smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C[C@@H](C)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146141 187322474 /nfs/dbraw/zinc/32/24/74/187322474.db2.gz MNYQRUFPTAZFIG-SNVBAGLBSA-N 0 1 212.293 0.653 10 30 BCEEMN Cn1cc([C@@H]2CCCN2C[C@H]2CO2)cn1 ZINC000306713061 398183824 /nfs/dbraw/zinc/18/38/24/398183824.db2.gz ZVZNPDQEWZQKFV-QWRGUYRKSA-N 0 1 207.277 0.956 10 30 BCEEMN Cn1cc([C@H]2CCCN2C[C@@H]2CO2)cn1 ZINC000306713059 398183854 /nfs/dbraw/zinc/18/38/54/398183854.db2.gz ZVZNPDQEWZQKFV-GHMZBOCLSA-N 0 1 207.277 0.956 10 30 BCEEMN Cc1cc(O)c(-c2ccc(C#N)c(=O)[nH]2)c(=O)o1 ZINC000072416069 178193559 /nfs/dbraw/zinc/19/35/59/178193559.db2.gz XMUCQQKHXFDXTH-UHFFFAOYSA-N 0 1 244.206 0.881 10 30 BCEEMN Cc1ccc(C=NNC2=NCCN2)s1 ZINC000001649655 178357589 /nfs/dbraw/zinc/35/75/89/178357589.db2.gz PCPIXSRMKGPMEL-WUXMJOGZSA-N 0 1 208.290 0.939 10 30 BCEEMN C[C@H](/C(N)=N/O)[N@H+]1CCCSCC1 ZINC000043516163 343115986 /nfs/dbraw/zinc/11/59/86/343115986.db2.gz IFEVHIUDBSKVGU-SSDOTTSWSA-N 0 1 203.311 0.560 10 30 BCEEMN C[C@H](/C(N)=N/O)N1CCCSCC1 ZINC000043516163 343115988 /nfs/dbraw/zinc/11/59/88/343115988.db2.gz IFEVHIUDBSKVGU-SSDOTTSWSA-N 0 1 203.311 0.560 10 30 BCEEMN N#CCCNC(=O)CNCc1cccc(C#N)c1 ZINC000037749389 187260148 /nfs/dbraw/zinc/26/01/48/187260148.db2.gz NDOAKSINSGMKRA-UHFFFAOYSA-N 0 1 242.282 0.678 10 30 BCEEMN CN(CCCC#N)C[C@@H]1CN(C)CCO1 ZINC000609261421 343396149 /nfs/dbraw/zinc/39/61/49/343396149.db2.gz IRKRLYLBVMHELI-LLVKDONJSA-N 0 1 211.309 0.553 10 30 BCEEMN N#Cc1cccc([C@@H](NC2CC2)C(N)=O)c1 ZINC000037946655 187261994 /nfs/dbraw/zinc/26/19/94/187261994.db2.gz HWGPHCIQAHFZKC-LLVKDONJSA-N 0 1 215.256 0.837 10 30 BCEEMN N#CCNC(=O)[C@@H]1Cc2ccccc2CN1 ZINC000040860001 187263907 /nfs/dbraw/zinc/26/39/07/187263907.db2.gz IOZPWBHCMWJRRK-NSHDSACASA-N 0 1 215.256 0.341 10 30 BCEEMN C=CC[C@H](CO)NCc1c(C)nn(C)c1OC ZINC000320987958 537825699 /nfs/dbraw/zinc/82/56/99/537825699.db2.gz IRMRCOHLWFINOZ-SNVBAGLBSA-N 0 1 239.319 0.764 10 30 BCEEMN N#C[C@H]1CCC[C@H]1NS(=O)(=O)c1ncc[nH]1 ZINC000381062597 344475425 /nfs/dbraw/zinc/47/54/25/344475425.db2.gz LRPYBNSVVXRVLP-HTQZYQBOSA-N 0 1 240.288 0.380 10 30 BCEEMN C[N@H+]1CCC[C@H]1CN1CCO[C@@H](C#N)C1 ZINC000259799932 344692253 /nfs/dbraw/zinc/69/22/53/344692253.db2.gz URIYSHDODLRSGL-QWRGUYRKSA-N 0 1 209.293 0.305 10 30 BCEEMN N#Cc1ccc(NC[C@H]2COCCN2)cc1 ZINC000221180329 344696404 /nfs/dbraw/zinc/69/64/04/344696404.db2.gz ZYWWURSEGVSHHP-LBPRGKRZSA-N 0 1 217.272 0.959 10 30 BCEEMN CS[C@@H]1CCCC[C@@H]1N/C(N)=N/O ZINC000235082314 344774783 /nfs/dbraw/zinc/77/47/83/344774783.db2.gz AELGXVWQZSUDNZ-NKWVEPMBSA-N 0 1 203.311 0.954 10 30 BCEEMN CSc1ccc(C(=O)Nc2nn[nH]n2)nc1 ZINC000028259825 187319950 /nfs/dbraw/zinc/31/99/50/187319950.db2.gz DCLLDLZCTRMHHG-UHFFFAOYSA-N 0 1 236.260 0.953 10 30 BCEEMN COc1cc(CN[C@@H]2CCNC2=O)ccc1C#N ZINC000589573897 346713812 /nfs/dbraw/zinc/71/38/12/346713812.db2.gz VWZLCGOLFDRMSC-LLVKDONJSA-N 0 1 245.282 0.545 10 30 BCEEMN N#CC1C(=O)NC(=S)NC12CCCC2 ZINC000196307181 347868032 /nfs/dbraw/zinc/86/80/32/347868032.db2.gz OFOVTEBJJOXKPS-ZCFIWIBFSA-N 0 1 209.274 0.443 10 30 BCEEMN N#C[C@@H]1C(=O)NC(=S)NC12CCCC2 ZINC000196307181 347868036 /nfs/dbraw/zinc/86/80/36/347868036.db2.gz OFOVTEBJJOXKPS-ZCFIWIBFSA-N 0 1 209.274 0.443 10 30 BCEEMN N#Cc1ccc(NC[C@@H]2COCCN2)cn1 ZINC000236162503 350730569 /nfs/dbraw/zinc/73/05/69/350730569.db2.gz MYWPRTOKLRLBRG-LLVKDONJSA-N 0 1 218.260 0.354 10 30 BCEEMN C[C@H]1[C@H](N/C(N)=N/O)CC[N@H+]1Cc1ccccc1 ZINC000306696167 350847701 /nfs/dbraw/zinc/84/77/01/350847701.db2.gz WCFTVEDSIVCRCE-CMPLNLGQSA-N 0 1 248.330 0.943 10 30 BCEEMN C#C[C@H](C)N[C@@H]1CCS(=O)(=O)[C@@H]1C ZINC000306733709 350903289 /nfs/dbraw/zinc/90/32/89/350903289.db2.gz NHMXOMQZSFKTIK-DJLDLDEBSA-N 0 1 201.291 0.173 10 30 BCEEMN C[C@H](S)C(=O)N(C)[C@H]1CCN(C)C1 ZINC000306798648 351054509 /nfs/dbraw/zinc/05/45/09/351054509.db2.gz MDFFUPJEJVYLPU-YUMQZZPRSA-N 0 1 202.323 0.467 10 30 BCEEMN N#Cc1cccc([C@H]2COCCN(CCO)C2)c1 ZINC000616661343 351209677 /nfs/dbraw/zinc/20/96/77/351209677.db2.gz RATZPLROSOMFKA-CQSZACIVSA-N 0 1 246.310 0.966 10 30 BCEEMN CC[C@H](S)C(=O)N1CCCN(C)CC1 ZINC000307168087 351539129 /nfs/dbraw/zinc/53/91/29/351539129.db2.gz UDZFKLIXZHLUIO-VIFPVBQESA-N 0 1 216.350 0.859 10 30 BCEEMN C=C[C@@H](N)c1c(Br)nnn1C ZINC000307259911 351799600 /nfs/dbraw/zinc/79/96/00/351799600.db2.gz LEPKZNYHHIVVLM-SCSAIBSYSA-N 0 1 217.070 0.763 10 30 BCEEMN C#C[C@@H](N)c1cnn(C)c1Br ZINC000307591020 352662170 /nfs/dbraw/zinc/66/21/70/352662170.db2.gz GYGZLSFLYOGFAO-ZCFIWIBFSA-N 0 1 214.066 0.816 10 30 BCEEMN CCc1cc(NS(=O)(=O)CC#N)[nH]n1 ZINC000129352722 353310613 /nfs/dbraw/zinc/31/06/13/353310613.db2.gz IJOSFECJJABKPQ-UHFFFAOYSA-N 0 1 214.250 0.237 10 30 BCEEMN N#CCNC(=O)CNCc1ccc(F)cc1 ZINC000020052325 188282173 /nfs/dbraw/zinc/28/21/73/188282173.db2.gz XBHGRRQOBOFTLV-UHFFFAOYSA-N 0 1 221.235 0.555 10 30 BCEEMN CC(C)N1CCN(C[C@](C)(N)C#N)CC1 ZINC000045176350 188325765 /nfs/dbraw/zinc/32/57/65/188325765.db2.gz OWZPNRWYWUEPLS-LLVKDONJSA-N 0 1 210.325 0.253 10 30 BCEEMN N#C[C@H]1CCCCC[C@H]1NCCC(N)=O ZINC000054825253 181067762 /nfs/dbraw/zinc/06/77/62/181067762.db2.gz AHTNNJVAHVOHEP-NXEZZACHSA-N 0 1 209.293 0.924 10 30 BCEEMN N#Cc1ccc(CNCCn2cncn2)o1 ZINC000309554189 181107884 /nfs/dbraw/zinc/10/78/84/181107884.db2.gz GZESAEGEFGSICK-UHFFFAOYSA-N 0 1 217.232 0.533 10 30 BCEEMN N#Cc1ccc(F)c(CNC[C@H](O)CO)c1 ZINC000083353114 181112745 /nfs/dbraw/zinc/11/27/45/181112745.db2.gz HFURLOTYYINYCC-JTQLQIEISA-N 0 1 224.235 0.140 10 30 BCEEMN C=C(Br)CN1C[C@@H](N)C1=O ZINC000168411393 355794906 /nfs/dbraw/zinc/79/49/06/355794906.db2.gz XDRZETWVBQYRDN-RXMQYKEDSA-N 0 1 205.055 0.065 10 30 BCEEMN N#Cc1ccc(N2CC[C@H]3OCCN[C@@H]3C2)nc1 ZINC000403972511 356793025 /nfs/dbraw/zinc/79/30/25/356793025.db2.gz CEGMEVHDDHMZDX-VXGBXAGGSA-N 0 1 244.298 0.520 10 30 BCEEMN C[C@H]1CNCC[N@@H+]1C1CC(C#CC(=O)[O-])C1 ZINC000685950770 538894339 /nfs/dbraw/zinc/89/43/39/538894339.db2.gz YSTPBHPAQOVESP-WHXUTIOJSA-N 0 1 222.288 0.147 10 30 BCEEMN C[C@H]1CNCC[N@H+]1C1CC(C#CC(=O)[O-])C1 ZINC000685950770 538894340 /nfs/dbraw/zinc/89/43/40/538894340.db2.gz YSTPBHPAQOVESP-WHXUTIOJSA-N 0 1 222.288 0.147 10 30 BCEEMN C#CC(C)(C)N1CCN(CCOC)CC1 ZINC000685950780 538894800 /nfs/dbraw/zinc/89/48/00/538894800.db2.gz ZCMBLEMLABBUEJ-UHFFFAOYSA-N 0 1 210.321 0.662 10 30 BCEEMN CC(C)(C)OC(=O)C#C[C@@H]1CNCCO1 ZINC000685952921 538895224 /nfs/dbraw/zinc/89/52/24/538895224.db2.gz HCLVCUPFJDKBOW-SECBINFHSA-N 0 1 211.261 0.320 10 30 BCEEMN C[C@@H]1C(=O)NCCC[N@@H+]1CCCSCC#N ZINC000189338565 357633888 /nfs/dbraw/zinc/63/38/88/357633888.db2.gz UUOWGFWEVLEJHV-SNVBAGLBSA-N 0 1 241.360 0.844 10 30 BCEEMN C[C@@H]1C(=O)NCCCN1CCCSCC#N ZINC000189338565 357633893 /nfs/dbraw/zinc/63/38/93/357633893.db2.gz UUOWGFWEVLEJHV-SNVBAGLBSA-N 0 1 241.360 0.844 10 30 BCEEMN C[C@@]1(SC(N)=NN)CCC[C@]1(C)O ZINC000306248632 359446050 /nfs/dbraw/zinc/44/60/50/359446050.db2.gz XNESFXQTVYPBSB-JGVFFNPUSA-N 0 1 203.311 0.602 10 30 BCEEMN C[C@@H]1CCC[C@H](C(C#N)S(C)(=O)=O)N1 ZINC000130362628 359612485 /nfs/dbraw/zinc/61/24/85/359612485.db2.gz HVAZMVIWSHZHNS-IWSPIJDZSA-N 0 1 216.306 0.454 10 30 BCEEMN C=C(C[N@@H+]1CCN(C)C(C)(C)C1)C(=O)[O-] ZINC000069908008 361001316 /nfs/dbraw/zinc/00/13/16/361001316.db2.gz IILCZAIERUHEDW-UHFFFAOYSA-N 0 1 212.293 0.653 10 30 BCEEMN C=C(CN1CC[N@@H+](C)C(C)(C)C1)C(=O)[O-] ZINC000069908008 361001319 /nfs/dbraw/zinc/00/13/19/361001319.db2.gz IILCZAIERUHEDW-UHFFFAOYSA-N 0 1 212.293 0.653 10 30 BCEEMN C=C(CN1CC[N@H+](C)C(C)(C)C1)C(=O)[O-] ZINC000069908008 361001324 /nfs/dbraw/zinc/00/13/24/361001324.db2.gz IILCZAIERUHEDW-UHFFFAOYSA-N 0 1 212.293 0.653 10 30 BCEEMN CC[C@@H]1CCN[C@@H](C(C#N)S(C)(=O)=O)C1 ZINC000253152744 368571854 /nfs/dbraw/zinc/57/18/54/368571854.db2.gz JXQYOHQFRWQDLF-BBBLOLIVSA-N 0 1 230.333 0.701 10 30 BCEEMN C[C@@H]1CCC[C@@H](C(C#N)S(C)(=O)=O)N1 ZINC000253170883 368590965 /nfs/dbraw/zinc/59/09/65/368590965.db2.gz HVAZMVIWSHZHNS-VGMNWLOBSA-N 0 1 216.306 0.454 10 30 BCEEMN N/C(=N\O)NC[C@H]1CSCCS1 ZINC000229647535 372177880 /nfs/dbraw/zinc/17/78/80/372177880.db2.gz DYBOJFRBVXNHRS-YFKPBYRVSA-N 0 1 207.324 0.129 10 30 BCEEMN C=C[C@@H](C)NC(=O)[C@H]1CSCCN1 ZINC000229221871 372128828 /nfs/dbraw/zinc/12/88/28/372128828.db2.gz JGDCYCVLXFTZQX-HTQZYQBOSA-N 0 1 200.307 0.382 10 30 BCEEMN C[C@H](C#N)CSc1nc(N)cc(N)n1 ZINC000040419181 373250436 /nfs/dbraw/zinc/25/04/36/373250436.db2.gz WZDBAGXURKMJJP-RXMQYKEDSA-N 0 1 209.278 0.893 10 30 BCEEMN CCCN[C@](C)(C#N)CN1CCN(C)[C@H](C)C1 ZINC000104131165 169293061 /nfs/dbraw/zinc/29/30/61/169293061.db2.gz XXEPMIAOAXKEPQ-CHWSQXEVSA-N 0 1 238.379 0.904 10 30 BCEEMN C#CCCS(=O)(=O)N1CCN2CCC[C@@H]2C1 ZINC000375320018 533073999 /nfs/dbraw/zinc/07/39/99/533073999.db2.gz OWMHNFIKXJWITO-LLVKDONJSA-N 0 1 242.344 0.120 10 30 BCEEMN CCOCCN1CCN(CC#N)C[C@@H]1CC ZINC000105838013 384806362 /nfs/dbraw/zinc/80/63/62/384806362.db2.gz GDDJRBYESZYPRB-LBPRGKRZSA-N 0 1 225.336 0.943 10 30 BCEEMN C=CC[C@@H](CO)Nc1ccncc1C(N)=O ZINC000302149328 384975974 /nfs/dbraw/zinc/97/59/74/384975974.db2.gz KUBLBJWYIOALBB-QMMMGPOBSA-N 0 1 221.260 0.529 10 30 BCEEMN CS(=O)(=O)OCc1n[nH]c2c1CCCC2 ZINC000575459348 387035231 /nfs/dbraw/zinc/03/52/31/387035231.db2.gz GIPKBGJSNUTNEV-UHFFFAOYSA-N 0 1 230.289 0.765 10 30 BCEEMN Cc1cc(C)n(C(=NN)n2nc(C)cc2C)n1 ZINC000584599641 387501376 /nfs/dbraw/zinc/50/13/76/387501376.db2.gz GIMURYYLQNQMFY-UHFFFAOYSA-N 0 1 232.291 0.939 10 30 BCEEMN CC[N@@H+](CCO)CCNc1nccnc1C#N ZINC000302217686 388620002 /nfs/dbraw/zinc/62/00/02/388620002.db2.gz JXWRNGMAKODFOA-UHFFFAOYSA-N 0 1 235.291 0.074 10 30 BCEEMN C#CCN1CCN(CCOCC)[C@H](C)C1 ZINC000247189707 388660892 /nfs/dbraw/zinc/66/08/92/388660892.db2.gz NZTGAFKDSGYCQV-GFCCVEGCSA-N 0 1 210.321 0.662 10 30 BCEEMN CCc1c2c(N)n[nH]c2nc(N)c1C#N ZINC000095117494 388759283 /nfs/dbraw/zinc/75/92/83/388759283.db2.gz NLGXCENTHDHFGS-UHFFFAOYSA-N 0 1 202.221 0.556 10 30 BCEEMN CCN1CCN(c2ncccc2/C(N)=N/O)CC1 ZINC000019509303 132325773 /nfs/dbraw/zinc/32/57/73/132325773.db2.gz SLWDHEBDGAFNAI-UHFFFAOYSA-N 0 1 249.318 0.318 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@@H+](C)CC1CCOCC1 ZINC000300945929 487559933 /nfs/dbraw/zinc/55/99/33/487559933.db2.gz FHGOFALNVXAOEX-JTQLQIEISA-N 0 1 213.277 0.984 10 30 BCEEMN C#CCNC1(C(=O)[O-])C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000051963452 166187316 /nfs/dbraw/zinc/18/73/16/166187316.db2.gz RPSQAPWZWWOPAL-DHHPTOIESA-N 0 1 222.288 0.289 10 30 BCEEMN C#CCOc1ccccc1CN[C@H](C)C(N)=O ZINC000035148838 166200140 /nfs/dbraw/zinc/20/01/40/166200140.db2.gz GMTSMAAYDSVCTR-SNVBAGLBSA-N 0 1 232.283 0.662 10 30 BCEEMN C=CC[NH2+]C1(C(=O)[O-])C[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000051960544 166397589 /nfs/dbraw/zinc/39/75/89/166397589.db2.gz IFDOQQLIKPUYFV-DHHPTOIESA-N 0 1 224.304 0.842 10 30 BCEEMN C=CC[NH2+]C1(C(=O)[O-])C[C@H]2CC[C@@H](C1)N2C ZINC000051960544 166397595 /nfs/dbraw/zinc/39/75/95/166397595.db2.gz IFDOQQLIKPUYFV-DHHPTOIESA-N 0 1 224.304 0.842 10 30 BCEEMN C=CCNCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000095936593 166399005 /nfs/dbraw/zinc/39/90/05/166399005.db2.gz IJCKVEZNLUHGRG-UHFFFAOYSA-N 0 1 246.270 0.570 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H]2COC[C@H]2C1 ZINC000659802764 411459297 /nfs/dbraw/zinc/45/92/97/411459297.db2.gz VADLGRTXMYUZES-IVZWLZJFSA-N 0 1 211.261 0.594 10 30 BCEEMN CC[N@H+]1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC000043404433 170024109 /nfs/dbraw/zinc/02/41/09/170024109.db2.gz URHNBKLDIWEPGT-UHFFFAOYSA-N 0 1 203.245 0.625 10 30 BCEEMN CCN[C@H](C(N)=O)c1cccc(C#N)c1 ZINC000037945540 170155767 /nfs/dbraw/zinc/15/57/67/170155767.db2.gz BDANQSVXPMKCTK-JTQLQIEISA-N 0 1 203.245 0.694 10 30 BCEEMN CCOC(=O)C(=O)C=CNc1cc(C)n[nH]1 ZINC000584610112 411665456 /nfs/dbraw/zinc/66/54/56/411665456.db2.gz ILCAMTIDKPNIJR-SNAWJCMRSA-N 0 1 223.232 0.776 10 30 BCEEMN N#Cc1cnc(N)cc1O[C@H]1CN2CCC1CC2 ZINC000584633008 411973634 /nfs/dbraw/zinc/97/36/34/411973634.db2.gz QUMVMVOEYFDDJD-LBPRGKRZSA-N 0 1 244.298 1.008 10 30 BCEEMN C=CCN(C(=O)[C@H](N)COC)[C@@H](C)COC ZINC000662855468 412325240 /nfs/dbraw/zinc/32/52/40/412325240.db2.gz UQQSOFPGHUKTFI-VHSXEESVSA-N 0 1 230.308 0.010 10 30 BCEEMN CN1CCN(Cc2ccccc2C#CCO)CC1 ZINC000049615796 173087927 /nfs/dbraw/zinc/08/79/27/173087927.db2.gz QJIKVNSKCZFQJB-UHFFFAOYSA-N 0 1 244.338 0.778 10 30 BCEEMN CNC(=O)[C@H](C)NCc1cccc(OCC#N)c1 ZINC000042561706 173303321 /nfs/dbraw/zinc/30/33/21/173303321.db2.gz DMNGEHCGDQFUME-JTQLQIEISA-N 0 1 247.298 0.813 10 30 BCEEMN COCCCN1CCN([C@@H](C)C#N)CC1 ZINC000049815030 174231147 /nfs/dbraw/zinc/23/11/47/174231147.db2.gz FPKJHBULJSGACJ-NSHDSACASA-N 0 1 211.309 0.553 10 30 BCEEMN COc1cccc(CCN/C(N)=N/O)c1 ZINC000096908103 175251256 /nfs/dbraw/zinc/25/12/56/175251256.db2.gz NFBZBYAPUMIFJW-UHFFFAOYSA-N 0 1 209.249 0.531 10 30 BCEEMN C[C@@H]1CN(c2[nH]nc(N)c2C#N)C[C@H](C)O1 ZINC000022165083 177276461 /nfs/dbraw/zinc/27/64/61/177276461.db2.gz AGYKGCLVWJLLHM-KNVOCYPGSA-N 0 1 221.264 0.477 10 30 BCEEMN N#C[C@H]1CCCC[C@H]1NCC1(CO)COC1 ZINC000595698868 490164981 /nfs/dbraw/zinc/16/49/81/490164981.db2.gz KRRFLDBHGIYRDS-GHMZBOCLSA-N 0 1 224.304 0.667 10 30 BCEEMN COc1cccc2c1N([O-])C(=O)[C@@H]([NH3+])C2 ZINC000084655517 536959747 /nfs/dbraw/zinc/95/97/47/536959747.db2.gz NPUNCEBASKWUPN-ZETCQYMHSA-N 0 1 208.217 0.301 10 30 BCEEMN C#C[C@@H](C)NCc1c(C)nn(C)c1N(C)C ZINC000309833647 633818714 /nfs/dbraw/zinc/81/87/14/633818714.db2.gz ZIQKKBXUYPCAIZ-SECBINFHSA-N 0 1 220.320 0.906 10 30 BCEEMN C#C[C@H](C)NC(=O)N[C@@H]1CCC[N@H+](CC)C1 ZINC000186049547 643431035 /nfs/dbraw/zinc/43/10/35/643431035.db2.gz FXDSXIZDHLCOQF-WDEREUQCSA-N 0 1 223.320 0.792 10 30 BCEEMN CC#CCN1CCC[C@@](O)(Cc2nncn2C)C1 ZINC000888076971 711599907 /nfs/dbraw/zinc/59/99/07/711599907.db2.gz AIQYFAZASCQKDU-CYBMUJFWSA-N 0 1 248.330 0.208 10 30 BCEEMN CN1CC(C(=O)N[C@@H]2CCC[C@H]2C#N)=NC1=O ZINC000708394926 712192604 /nfs/dbraw/zinc/19/26/04/712192604.db2.gz GHKNWJMFLSMBQN-JGVFFNPUSA-N 0 1 234.259 0.548 10 30 BCEEMN C#CCCCS(=O)(=O)N[C@@H]1CCN(CC)C1 ZINC000710051482 712243513 /nfs/dbraw/zinc/24/35/13/712243513.db2.gz SYYNGUKBMADQBW-LLVKDONJSA-N 0 1 244.360 0.413 10 30 BCEEMN C#CCCS(=O)(=O)N[C@@H]1CCCN(CC)C1 ZINC000711065169 712277948 /nfs/dbraw/zinc/27/79/48/712277948.db2.gz NCWRNKSCOUOTII-LLVKDONJSA-N 0 1 244.360 0.413 10 30 BCEEMN Cc1ccc(C#N)c(NCc2nn[nH]n2)c1 ZINC000051580304 178364062 /nfs/dbraw/zinc/36/40/62/178364062.db2.gz PFRLKDCGSFTFRL-UHFFFAOYSA-N 0 1 214.232 0.992 10 30 BCEEMN Nc1nc(=O)c(N=Cc2ccco2)c(N)[nH]1 ZINC000254557679 398318535 /nfs/dbraw/zinc/31/85/35/398318535.db2.gz NPPPNPAMRPPBBK-UHFFFAOYSA-N 0 1 219.204 0.690 10 30 BCEEMN CCO[C@@H]1C[C@@H](N/C(N)=N/O)C1(C)C ZINC000233779640 342881906 /nfs/dbraw/zinc/88/19/06/342881906.db2.gz FNCRNKQADUGSSO-RNFRBKRXSA-N 0 1 201.270 0.484 10 30 BCEEMN N#CCNC(=O)CNCc1ccc(C#N)cc1 ZINC000037749202 187260470 /nfs/dbraw/zinc/26/04/70/187260470.db2.gz XHZNPYFLUSQYNJ-UHFFFAOYSA-N 0 1 228.255 0.288 10 30 BCEEMN N#CCNC(=O)CN[C@@H]1CCOc2ccccc21 ZINC000051986709 187271084 /nfs/dbraw/zinc/27/10/84/187271084.db2.gz AOZLCJDAUANOGM-LLVKDONJSA-N 0 1 245.282 0.740 10 30 BCEEMN CC#CC[C@H](N)c1c(Br)nnn1C ZINC000306363981 343766069 /nfs/dbraw/zinc/76/60/69/343766069.db2.gz BSHVEYZVOOOTPH-LURJTMIESA-N 0 1 243.108 0.991 10 30 BCEEMN C#C[C@H](N)c1cnn(C)c1Br ZINC000307591019 343940333 /nfs/dbraw/zinc/94/03/33/343940333.db2.gz GYGZLSFLYOGFAO-LURJTMIESA-N 0 1 214.066 0.816 10 30 BCEEMN N#C[C@H]1CCCC[C@H]1NCCn1cncn1 ZINC000381124033 344478229 /nfs/dbraw/zinc/47/82/29/344478229.db2.gz FUQLRCOAZNKMRK-GHMZBOCLSA-N 0 1 219.292 0.950 10 30 BCEEMN C[C@@H](S)C(=O)NC[C@@H]1CCC[N@@H+](C)C1 ZINC000235278455 344870918 /nfs/dbraw/zinc/87/09/18/344870918.db2.gz YOBSWOHIQXYFTP-BDAKNGLRSA-N 0 1 216.350 0.763 10 30 BCEEMN C[C@H](S)C(=O)N[C@H]1CCCN(C)C1 ZINC000235562162 344943654 /nfs/dbraw/zinc/94/36/54/344943654.db2.gz DREXEQBGDOBCQT-YUMQZZPRSA-N 0 1 202.323 0.515 10 30 BCEEMN Cc1ccnc(NC[C@H]2COCCN2)c1C#N ZINC000235937760 346172229 /nfs/dbraw/zinc/17/22/29/346172229.db2.gz ABDMUZUGVXKYSV-JTQLQIEISA-N 0 1 232.287 0.662 10 30 BCEEMN Cc1nnc(NC[C@H]2COCCN2)c(C#N)c1C ZINC000235951095 346174920 /nfs/dbraw/zinc/17/49/20/346174920.db2.gz YMZYDYDBJRGLFT-JTQLQIEISA-N 0 1 247.302 0.365 10 30 BCEEMN N#Cc1cccc(NC[C@H]2COCCN2)n1 ZINC000236190864 346206023 /nfs/dbraw/zinc/20/60/23/346206023.db2.gz MGOUDNJNQFSGRS-JTQLQIEISA-N 0 1 218.260 0.354 10 30 BCEEMN C#CCOc1ncnc(NN)c1Br ZINC000236272668 346217203 /nfs/dbraw/zinc/21/72/03/346217203.db2.gz NVUHTRIDKDDKAX-UHFFFAOYSA-N 0 1 243.064 0.537 10 30 BCEEMN N#Cc1ccc(CN[C@@H]2CCNC2=O)s1 ZINC000594962814 348152329 /nfs/dbraw/zinc/15/23/29/348152329.db2.gz KQCXSDWAIPQAAY-SECBINFHSA-N 0 1 221.285 0.598 10 30 BCEEMN CC#CCN1CCC[C@@H](n2cncn2)C1 ZINC000119043918 348189247 /nfs/dbraw/zinc/18/92/47/348189247.db2.gz DKKUWTGBYBDGLY-LLVKDONJSA-N 0 1 204.277 0.938 10 30 BCEEMN N#Cc1ccc(CN[C@H]2CCOC[C@H]2O)o1 ZINC000599010540 349075584 /nfs/dbraw/zinc/07/55/84/349075584.db2.gz ANHPBGFLZGKOKQ-WDEREUQCSA-N 0 1 222.244 0.391 10 30 BCEEMN CC(C)(C=O)N1CCC2(CCNC2=O)CC1 ZINC000216648202 350008447 /nfs/dbraw/zinc/00/84/47/350008447.db2.gz NCSMUEJFIOWMCE-UHFFFAOYSA-N 0 1 224.304 0.566 10 30 BCEEMN C[C@H](N[C@@H]1CCCC[C@H]1O)C(N)=NO ZINC000252465003 350912076 /nfs/dbraw/zinc/91/20/76/350912076.db2.gz RLYMQJGDDHPEBC-XLPZGREQSA-N 0 1 201.270 0.014 10 30 BCEEMN C=CC(C)(C)CCNC(=O)[C@@H](N)COC ZINC000638455528 352266286 /nfs/dbraw/zinc/26/62/86/352266286.db2.gz WZBHBVKGTUYOLZ-VIFPVBQESA-N 0 1 214.309 0.679 10 30 BCEEMN C=CC[C@H]1CCN(C(=O)[C@H](N)COC)C1 ZINC000638473084 352282581 /nfs/dbraw/zinc/28/25/81/352282581.db2.gz ZNBVDBFMVUIDFR-VHSXEESVSA-N 0 1 212.293 0.385 10 30 BCEEMN N/C(N[C@@H]1[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]21)=[NH+]/O ZINC000307484527 352620062 /nfs/dbraw/zinc/62/00/62/352620062.db2.gz AVXMLKUNEQBBLC-GDNZZTSVSA-N 0 1 246.314 0.410 10 30 BCEEMN C=C[C@H](C)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146140 188360979 /nfs/dbraw/zinc/36/09/79/188360979.db2.gz MNYQRUFPTAZFIG-JTQLQIEISA-N 0 1 212.293 0.653 10 30 BCEEMN N#C[C@@H]1CCCCC[C@H]1N(CCO)CCO ZINC000040750642 181058709 /nfs/dbraw/zinc/05/87/09/181058709.db2.gz WHMFNHATTPMFNL-NWDGAFQWSA-N 0 1 226.320 0.745 10 30 BCEEMN N#C[C@@H]1CCC[C@@H]1NCCN1CCOCC1 ZINC000054824146 181060130 /nfs/dbraw/zinc/06/01/30/181060130.db2.gz HOKQLAWIZMOROQ-RYUDHWBXSA-N 0 1 223.320 0.600 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@@H+]1CCCN(C)C[C@H]1C ZINC000301048668 363382496 /nfs/dbraw/zinc/38/24/96/363382496.db2.gz QRJNMCQLCCCEBH-NXEZZACHSA-N 0 1 212.293 0.652 10 30 BCEEMN C#C[C@@H](NC)[C@@H]1CCCCS1(=O)=O ZINC000130221186 358960461 /nfs/dbraw/zinc/96/04/61/358960461.db2.gz CBQROCJTVRLTRY-BDAKNGLRSA-N 0 1 201.291 0.175 10 30 BCEEMN N=C(N)Nc1nc2ccc(O)cc2s1 ZINC000084757052 181324619 /nfs/dbraw/zinc/32/46/19/181324619.db2.gz AYZIVIMGOZZHNX-UHFFFAOYSA-N 0 1 208.246 0.907 10 30 BCEEMN CC#CCC(=O)[C@@H]1CN2CCC[C@H]2CO1 ZINC000252540699 363842997 /nfs/dbraw/zinc/84/29/97/363842997.db2.gz CWGCPNHFTDVENM-JQWIXIFHSA-N 0 1 207.273 0.832 10 30 BCEEMN C#CCN[C@@H]1CCCC[C@H]1S(C)(=O)=O ZINC000132097647 371752537 /nfs/dbraw/zinc/75/25/37/371752537.db2.gz HRSRBOJZQPOQOD-NXEZZACHSA-N 0 1 215.318 0.565 10 30 BCEEMN CCNC(=O)CCN[C@@H]1CCC[C@H]1C#N ZINC000163178333 371946285 /nfs/dbraw/zinc/94/62/85/371946285.db2.gz OVKZXWWZNXBDSW-VHSXEESVSA-N 0 1 209.293 0.794 10 30 BCEEMN CC[C@H](C#N)NC(=O)[C@H]1CCc2[nH]nnc2C1 ZINC000354692402 372016067 /nfs/dbraw/zinc/01/60/67/372016067.db2.gz GJADOGNHNBDPNK-JGVFFNPUSA-N 0 1 233.275 0.328 10 30 BCEEMN CC[C@H](C#N)NC(=O)[C@H]1CCc2nn[nH]c2C1 ZINC000354692402 372016072 /nfs/dbraw/zinc/01/60/72/372016072.db2.gz GJADOGNHNBDPNK-JGVFFNPUSA-N 0 1 233.275 0.328 10 30 BCEEMN OCC#Cc1cc(F)ccc1CN1CC[C@H](O)C1 ZINC000061711513 183031809 /nfs/dbraw/zinc/03/18/09/183031809.db2.gz MVKBKKCCDZXWDU-AWEZNQCLSA-N 0 1 249.285 0.736 10 30 BCEEMN C=CCNC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000184208598 134359790 /nfs/dbraw/zinc/35/97/90/134359790.db2.gz NZFQIHLGAQKVOZ-WDEREUQCSA-N 0 1 241.335 0.269 10 30 BCEEMN N#C[C@H]1CCCC[C@H]1NC[C@@H]1CCC(=O)N1 ZINC000070628287 384601972 /nfs/dbraw/zinc/60/19/72/384601972.db2.gz XTAFWHQLFQHFGD-OUAUKWLOSA-N 0 1 221.304 0.937 10 30 BCEEMN C#CCN1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000173668760 533159535 /nfs/dbraw/zinc/15/95/35/533159535.db2.gz LCHQXBLOVDVYDG-SECBINFHSA-N 0 1 206.249 0.120 10 30 BCEEMN C=CCNC(=O)CN1C[C@@H](O)CC[C@@H]1C ZINC000399178495 386437611 /nfs/dbraw/zinc/43/76/11/386437611.db2.gz RINZLEZFMPPKRF-UWVGGRQHSA-N 0 1 212.293 0.134 10 30 BCEEMN Cc1ccc([C@@H](N[NH+]=C(N)N)[P@H](=O)[O-])cc1 ZINC000004285389 388398723 /nfs/dbraw/zinc/39/87/23/388398723.db2.gz SNZCQHCDDUOMCH-QMMMGPOBSA-N 0 1 242.219 0.239 10 30 BCEEMN CC[N@@H+](CCO)CCNc1ccc(C#N)nn1 ZINC000302224494 388620151 /nfs/dbraw/zinc/62/01/51/388620151.db2.gz QIXNTAGRLZEEDS-UHFFFAOYSA-N 0 1 235.291 0.074 10 30 BCEEMN N[C@H]1Cc2cc(Cl)ccc2N(O)C1=O ZINC000006094039 132318136 /nfs/dbraw/zinc/31/81/36/132318136.db2.gz XVXJYGTXKUWWPG-ZETCQYMHSA-N 0 1 212.636 0.946 10 30 BCEEMN CCN1CCN(c2ccccc2/C(N)=N/O)CC1 ZINC000020076045 132329712 /nfs/dbraw/zinc/32/97/12/132329712.db2.gz CFFHLWFJHZWUER-UHFFFAOYSA-N 0 1 248.330 0.923 10 30 BCEEMN N#Cc1ccc(N2CCN(CCO)CC2)c(N)c1 ZINC000035674765 132339006 /nfs/dbraw/zinc/33/90/06/132339006.db2.gz KLBQSEGYRQVDNA-UHFFFAOYSA-N 0 1 246.314 0.255 10 30 BCEEMN C#CCOCCC(=O)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000178886585 134316102 /nfs/dbraw/zinc/31/61/02/134316102.db2.gz MITQWFLMNPTFDZ-GFCCVEGCSA-N 0 1 236.315 0.333 10 30 BCEEMN CC[C@H](O)CN1CCN(C(C)(C)C#N)CC1 ZINC000070995950 135016588 /nfs/dbraw/zinc/01/65/88/135016588.db2.gz UERLXFCDWVJCCC-NSHDSACASA-N 0 1 225.336 0.677 10 30 BCEEMN C=CCNC(=O)CN1CCC[C@H](O)[C@H]1C ZINC000295851501 135379784 /nfs/dbraw/zinc/37/97/84/135379784.db2.gz DJVHXVPVDMVOJZ-ZJUUUORDSA-N 0 1 212.293 0.134 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+](C)CCOCC1CC1 ZINC000301049868 487572480 /nfs/dbraw/zinc/57/24/80/487572480.db2.gz SACIGYZUKHLYCM-SNVBAGLBSA-N 0 1 213.277 0.984 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@@H+](C)CCOCC1CC1 ZINC000301049868 487572484 /nfs/dbraw/zinc/57/24/84/487572484.db2.gz SACIGYZUKHLYCM-SNVBAGLBSA-N 0 1 213.277 0.984 10 30 BCEEMN CCNC(=O)NC1(C#N)CCN(C)CC1 ZINC000040366647 170078331 /nfs/dbraw/zinc/07/83/31/170078331.db2.gz HROFSFCYCBLUER-UHFFFAOYSA-N 0 1 210.281 0.293 10 30 BCEEMN CCN[C@@H](C(N)=O)c1ccc(C#N)cc1 ZINC000037945550 170137673 /nfs/dbraw/zinc/13/76/73/170137673.db2.gz QGPJRWIEPLRQAD-SNVBAGLBSA-N 0 1 203.245 0.694 10 30 BCEEMN CCOC(=O)C(C1=CCOCC1)[N+](=O)[O-] ZINC000100469229 170270355 /nfs/dbraw/zinc/27/03/55/170270355.db2.gz ULAHXVVXRLHHGG-QMMMGPOBSA-N 0 1 215.205 0.542 10 30 BCEEMN CCOC(=O)C([C@@H]1CCCC(=O)C1)[N+](=O)[O-] ZINC000216635287 170279041 /nfs/dbraw/zinc/27/90/41/170279041.db2.gz FCQZCZJUXQLWPL-APPZFPTMSA-N 0 1 229.232 0.954 10 30 BCEEMN CC[N@H+]1CC[C@H](Nc2ccc(C#N)cn2)C1 ZINC000389456187 411636474 /nfs/dbraw/zinc/63/64/74/411636474.db2.gz RINVEIAJZBSUPL-NSHDSACASA-N 0 1 216.288 1.459 10 30 BCEEMN CNC(=O)[C@H](C)NCc1ccc(C#N)s1 ZINC000135497163 173302890 /nfs/dbraw/zinc/30/28/90/173302890.db2.gz RZSJLANUIJWCDA-ZETCQYMHSA-N 0 1 223.301 0.844 10 30 BCEEMN COCCCN1CCN([C@H](C)C#N)CC1 ZINC000049815031 174231927 /nfs/dbraw/zinc/23/19/27/174231927.db2.gz FPKJHBULJSGACJ-LLVKDONJSA-N 0 1 211.309 0.553 10 30 BCEEMN COc1cc(OC)c(C(N)=NN)cc1OC ZINC000042013660 175006649 /nfs/dbraw/zinc/00/66/49/175006649.db2.gz ZVXHWNSVCAVQIW-UHFFFAOYSA-N 0 1 225.248 0.291 10 30 BCEEMN COc1ccc(CCN/C(N)=N/O)cc1 ZINC000052833507 175090232 /nfs/dbraw/zinc/09/02/32/175090232.db2.gz ZSJMVXLZBWDNNT-UHFFFAOYSA-N 0 1 209.249 0.531 10 30 BCEEMN C[C@H](C#N)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000049819500 176554765 /nfs/dbraw/zinc/55/47/65/176554765.db2.gz AUJNTXMPYXBTSZ-NEPJUHHUSA-N 0 1 223.320 0.695 10 30 BCEEMN C[C@@H](CN1C[C@@H](C)O[C@@H](C)C1)C(=O)NO ZINC000031572806 177257768 /nfs/dbraw/zinc/25/77/68/177257768.db2.gz WNZAWSVVFQZBIF-XHNCKOQMSA-N 0 1 216.281 0.237 10 30 BCEEMN C[C@H]1CN(c2[nH]nc(N)c2C#N)C[C@H](C)O1 ZINC000022165088 177276726 /nfs/dbraw/zinc/27/67/26/177276726.db2.gz AGYKGCLVWJLLHM-BQBZGAKWSA-N 0 1 221.264 0.477 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@@H+](C)C[C@H]1CCCOC1 ZINC000301011051 487567824 /nfs/dbraw/zinc/56/78/24/487567824.db2.gz GENCASPFIXLZFY-NXEZZACHSA-N 0 1 213.277 0.984 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@@]2(CCOC2)C1 ZINC000652433970 490195214 /nfs/dbraw/zinc/19/52/14/490195214.db2.gz LSUSELYMHUTMJF-GXSJLCMTSA-N 0 1 211.261 0.738 10 30 BCEEMN C=CC[NH+]1CCN(c2ccc(C(=O)[O-])nn2)CC1 ZINC000229012537 518867988 /nfs/dbraw/zinc/86/79/88/518867988.db2.gz UNWPORUAJHTZAY-UHFFFAOYSA-N 0 1 248.286 0.483 10 30 BCEEMN COc1ccc(C=NNC2=NCCN2)cc1 ZINC000219384392 523444390 /nfs/dbraw/zinc/44/43/90/523444390.db2.gz QMORGJMFJIJVME-RIYZIHGNSA-N 0 1 218.260 0.578 10 30 BCEEMN Cn1cc(Br)c(/C=N/O)n1 ZINC000242473233 527144772 /nfs/dbraw/zinc/14/47/72/527144772.db2.gz FDFKQLHHHNRNCN-UHFFFAOYSA-N 0 1 204.027 0.991 10 30 BCEEMN C[C@@H]1CCN[C@@H](C(C#N)S(C)(=O)=O)C1 ZINC000253178762 582675001 /nfs/dbraw/zinc/67/50/01/582675001.db2.gz RVTZEFSOGYWSKX-HLTSFMKQSA-N 0 1 216.306 0.311 10 30 BCEEMN C=CCCC(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000720649952 712860471 /nfs/dbraw/zinc/86/04/71/712860471.db2.gz LCNFGXLUGJJKKF-MRVPVSSYSA-N 0 1 221.264 0.829 10 30 BCEEMN C#CC[C@H](CO)NCc1c(C)nn(C)c1OC ZINC000717758505 712673754 /nfs/dbraw/zinc/67/37/54/712673754.db2.gz ACROUJMXQQDRMJ-SNVBAGLBSA-N 0 1 237.303 0.211 10 30 BCEEMN CC[C@@H](C#N)C(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000720473433 712845559 /nfs/dbraw/zinc/84/55/59/712845559.db2.gz UJVOZNMORSFEGE-JGVFFNPUSA-N 0 1 234.263 0.413 10 30 BCEEMN C[C@@H](S)C(=O)N(C)[C@@H]1CCN(C)C1 ZINC000306798636 398202479 /nfs/dbraw/zinc/20/24/79/398202479.db2.gz MDFFUPJEJVYLPU-HTQZYQBOSA-N 0 1 202.323 0.467 10 30 BCEEMN C#CCOc1nc[nH]c(=O)c1Br ZINC000126696933 398237027 /nfs/dbraw/zinc/23/70/27/398237027.db2.gz VCKKTUMDKFONPR-UHFFFAOYSA-N 0 1 229.033 0.544 10 30 BCEEMN N#CCc1nc(CSc2cccc[n+]2[O-])n[nH]1 ZINC000000159635 342678017 /nfs/dbraw/zinc/67/80/17/342678017.db2.gz PQPRLRHPODVQGM-UHFFFAOYSA-N 0 1 247.283 0.796 10 30 BCEEMN N#CCc1nnc(CSc2cccc[n+]2[O-])[nH]1 ZINC000000159635 342678020 /nfs/dbraw/zinc/67/80/20/342678020.db2.gz PQPRLRHPODVQGM-UHFFFAOYSA-N 0 1 247.283 0.796 10 30 BCEEMN C=CCN1C[C@@H](O)[C@H](O)[C@@H](C(F)F)C1 ZINC000116712642 342936175 /nfs/dbraw/zinc/93/61/75/342936175.db2.gz KVTQNJLVDOTKRW-XLPZGREQSA-N 0 1 207.220 0.091 10 30 BCEEMN C#CC[NH2+][C@H](C(=O)[O-])c1ccc(O)cc1 ZINC000051963273 166192463 /nfs/dbraw/zinc/19/24/63/166192463.db2.gz KEYPFQBAQMEUER-JTQLQIEISA-N 0 1 205.213 0.741 10 30 BCEEMN COC(=O)c1cnc2[nH]nc(C#N)c2c1 ZINC000206687269 343704462 /nfs/dbraw/zinc/70/44/62/343704462.db2.gz JLBSCMGXHSLECE-UHFFFAOYSA-N 0 1 202.173 0.616 10 30 BCEEMN C#CCN[C@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000132097451 346959049 /nfs/dbraw/zinc/95/90/49/346959049.db2.gz HRSRBOJZQPOQOD-UWVGGRQHSA-N 0 1 215.318 0.565 10 30 BCEEMN C#CCCNc1nc[nH]c(=O)c1Br ZINC000165830374 344153970 /nfs/dbraw/zinc/15/39/70/344153970.db2.gz RWXQQVXFPWILHI-UHFFFAOYSA-N 0 1 242.076 0.968 10 30 BCEEMN N#C[C@@H]1CCCC[C@@H]1NCCn1cncn1 ZINC000381124054 344478188 /nfs/dbraw/zinc/47/81/88/344478188.db2.gz FUQLRCOAZNKMRK-QWRGUYRKSA-N 0 1 219.292 0.950 10 30 BCEEMN C=C(C[N@@H+]1CCC[C@@](C)(O)CC1)C(=O)[O-] ZINC000230357842 344537224 /nfs/dbraw/zinc/53/72/24/344537224.db2.gz PTDAZMSOZVBDRG-LLVKDONJSA-N 0 1 213.277 0.864 10 30 BCEEMN N/C(=N\O)c1nccc(C(F)(F)F)n1 ZINC000112954358 344653852 /nfs/dbraw/zinc/65/38/52/344653852.db2.gz FHXWUYIQHKYADN-UHFFFAOYSA-N 0 1 206.127 0.590 10 30 BCEEMN C[C@@H](S)C(=O)N1CCCN(C)CC1 ZINC000235258808 344859669 /nfs/dbraw/zinc/85/96/69/344859669.db2.gz WVBRGKGBPUGLDX-MRVPVSSYSA-N 0 1 202.323 0.469 10 30 BCEEMN C[C@@H](S)C(=O)N[C@@H]1CCCN(C)C1 ZINC000235288277 344871832 /nfs/dbraw/zinc/87/18/32/344871832.db2.gz DREXEQBGDOBCQT-HTQZYQBOSA-N 0 1 202.323 0.515 10 30 BCEEMN Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](C)[NH3+])cc1 ZINC000042854236 178822019 /nfs/dbraw/zinc/82/20/19/178822019.db2.gz YVNOGHWIGCXOKP-MRVPVSSYSA-N 0 1 242.300 0.987 10 30 BCEEMN Cc1cc(C)c(C#N)c(NC[C@H]2COCCN2)n1 ZINC000235814131 345924560 /nfs/dbraw/zinc/92/45/60/345924560.db2.gz WTOYRWSGBBXGMB-NSHDSACASA-N 0 1 246.314 0.970 10 30 BCEEMN N#Cc1cccnc1NC[C@H]1COCCN1 ZINC000236198233 346206337 /nfs/dbraw/zinc/20/63/37/346206337.db2.gz KLNGHJXSKQRRHC-JTQLQIEISA-N 0 1 218.260 0.354 10 30 BCEEMN N#Cc1ccncc1NC[C@H]1COCCN1 ZINC000236201179 346209909 /nfs/dbraw/zinc/20/99/09/346209909.db2.gz ABKRNPDXILMHQH-JTQLQIEISA-N 0 1 218.260 0.354 10 30 BCEEMN CC[C@@H]1CCN[C@H](C(C#N)S(C)(=O)=O)C1 ZINC000167559795 346276872 /nfs/dbraw/zinc/27/68/72/346276872.db2.gz JXQYOHQFRWQDLF-KXUCPTDWSA-N 0 1 230.333 0.701 10 30 BCEEMN Cc1ccc(CN2C[C@H](O)C[C@@H]2CO)cc1C#N ZINC000599339726 349152236 /nfs/dbraw/zinc/15/22/36/349152236.db2.gz RTPDXIQRNUVZAC-ZIAGYGMSSA-N 0 1 246.310 0.794 10 30 BCEEMN CS(=O)(=O)[C@H](C#N)[C@@H]1NC[C@H]2CCC[C@@H]12 ZINC000299897772 349277329 /nfs/dbraw/zinc/27/73/29/349277329.db2.gz RWKQVLWZIRAIEI-ZYUZMQFOSA-N 0 1 228.317 0.311 10 30 BCEEMN C#C[C@H](C)N[C@@H]1CCS(=O)(=O)[C@H]1C ZINC000306733710 350903379 /nfs/dbraw/zinc/90/33/79/350903379.db2.gz NHMXOMQZSFKTIK-XHNCKOQMSA-N 0 1 201.291 0.173 10 30 BCEEMN N#C[C@]1(Cc2csnn2)CCCNC1 ZINC000306835006 351147197 /nfs/dbraw/zinc/14/71/97/351147197.db2.gz QTBJKHSNQKYJHL-SECBINFHSA-N 0 1 208.290 0.974 10 30 BCEEMN N#Cc1cccc([C@@H]2COCCN(CCO)C2)c1 ZINC000616661385 351209739 /nfs/dbraw/zinc/20/97/39/351209739.db2.gz RATZPLROSOMFKA-AWEZNQCLSA-N 0 1 246.310 0.966 10 30 BCEEMN CCSC1CCN(/C(N)=N/O)CC1 ZINC000307215647 351618551 /nfs/dbraw/zinc/61/85/51/351618551.db2.gz BFQJXIALILHROW-UHFFFAOYSA-N 0 1 203.311 0.908 10 30 BCEEMN C#CCON=C(N)NCc1ccccc1 ZINC000307238240 351728057 /nfs/dbraw/zinc/72/80/57/351728057.db2.gz YTTGDRYZCKOQAK-UHFFFAOYSA-N 0 1 203.245 0.865 10 30 BCEEMN N#CCNC(=O)[C@H]1Cc2ccccc2CN1 ZINC000040859999 187602117 /nfs/dbraw/zinc/60/21/17/187602117.db2.gz IOZPWBHCMWJRRK-LLVKDONJSA-N 0 1 215.256 0.341 10 30 BCEEMN C=CC[C@@H]1CCN(C(=O)[C@H](N)COC)C1 ZINC000638473082 352282507 /nfs/dbraw/zinc/28/25/07/352282507.db2.gz ZNBVDBFMVUIDFR-NXEZZACHSA-N 0 1 212.293 0.385 10 30 BCEEMN C=CCNC(=O)c1n[nH]c(=S)s1 ZINC000307521289 352635464 /nfs/dbraw/zinc/63/54/64/352635464.db2.gz URNBEUSHCVOOFY-UHFFFAOYSA-N 0 1 201.276 0.743 10 30 BCEEMN CC(=O)NCCN[C@@H]1CCCC[C@@H]1C#N ZINC000054825237 188007966 /nfs/dbraw/zinc/00/79/66/188007966.db2.gz CVCCQPROOVBXPH-GHMZBOCLSA-N 0 1 209.293 0.794 10 30 BCEEMN C=C(C)CN1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146434 188360171 /nfs/dbraw/zinc/36/01/71/188360171.db2.gz DVDJOUHSTRFHKJ-UHFFFAOYSA-N 0 1 212.293 0.655 10 30 BCEEMN N#CC(=NNc1ccccc1)c1nn[nH]n1 ZINC000075622421 181025279 /nfs/dbraw/zinc/02/52/79/181025279.db2.gz UHVBTRROTUTGQG-XYOKQWHBSA-N 0 1 213.204 0.539 10 30 BCEEMN N#CC1CCN(CCN2CCOCC2)CC1 ZINC000032014697 181033208 /nfs/dbraw/zinc/03/32/08/181033208.db2.gz SIDMMSRHRSWMHO-UHFFFAOYSA-N 0 1 223.320 0.554 10 30 BCEEMN N#CCN1CCC([N@@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042696 181041205 /nfs/dbraw/zinc/04/12/05/181041205.db2.gz NVQZPKDZRHOHDQ-LLVKDONJSA-N 0 1 237.303 0.523 10 30 BCEEMN N#C[C@H]1CCCCC[C@@H]1N(CCO)CCO ZINC000040750643 181067625 /nfs/dbraw/zinc/06/76/25/181067625.db2.gz WHMFNHATTPMFNL-NEPJUHHUSA-N 0 1 226.320 0.745 10 30 BCEEMN N#Cc1ccccc1NCc1nn[nH]n1 ZINC000044931678 181148780 /nfs/dbraw/zinc/14/87/80/181148780.db2.gz LZAWBFOKRNYGIM-UHFFFAOYSA-N 0 1 200.205 0.683 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000301053655 363393943 /nfs/dbraw/zinc/39/39/43/363393943.db2.gz YRWJJKHOKHTFHC-KXUCPTDWSA-N 0 1 212.293 0.650 10 30 BCEEMN N#Cc1ccsc1NC(=O)[C@H]1CNCCO1 ZINC000043800964 181161715 /nfs/dbraw/zinc/16/17/15/181161715.db2.gz PIQZSSZOVXDXAE-MRVPVSSYSA-N 0 1 237.284 0.547 10 30 BCEEMN C#CCNC(=O)[C@H](Cc1ccccc1)N(C)C ZINC000106901586 355797981 /nfs/dbraw/zinc/79/79/81/355797981.db2.gz ZEUNAMLSYCQUAX-ZDUSSCGKSA-N 0 1 230.311 0.909 10 30 BCEEMN C#C[C@H](NC)[C@@H]1CCCCS1(=O)=O ZINC000130220994 358960125 /nfs/dbraw/zinc/96/01/25/358960125.db2.gz CBQROCJTVRLTRY-IUCAKERBSA-N 0 1 201.291 0.175 10 30 BCEEMN CS[C@H]1CCCC[C@H]1N/C(N)=N/O ZINC000300377525 358978175 /nfs/dbraw/zinc/97/81/75/358978175.db2.gz AELGXVWQZSUDNZ-RQJHMYQMSA-N 0 1 203.311 0.954 10 30 BCEEMN N#C[C@@]1(Cc2cnns2)CCCNC1 ZINC000306459900 360056967 /nfs/dbraw/zinc/05/69/67/360056967.db2.gz DXEDATCCGNGNDH-VIFPVBQESA-N 0 1 208.290 0.974 10 30 BCEEMN N#C[C@]1(Cc2cnns2)CCCNC1 ZINC000306459899 360057086 /nfs/dbraw/zinc/05/70/86/360057086.db2.gz DXEDATCCGNGNDH-SECBINFHSA-N 0 1 208.290 0.974 10 30 BCEEMN C[N@H+]1CCCC(=NOCC(=O)[O-])CC1 ZINC000252660830 364750851 /nfs/dbraw/zinc/75/08/51/364750851.db2.gz AWPNTDDGWKCVBQ-UHFFFAOYSA-N 0 1 200.238 0.559 10 30 BCEEMN C=CCCC(=O)N1CC[C@@H]2OCCN[C@H]2C1 ZINC000404101802 369420225 /nfs/dbraw/zinc/42/02/25/369420225.db2.gz ZSICDJKGSIAWBY-QWRGUYRKSA-N 0 1 224.304 0.542 10 30 BCEEMN N#Cc1ccccc1C(=O)N1CCNCC1 ZINC000082270519 370978410 /nfs/dbraw/zinc/97/84/10/370978410.db2.gz YUZWDEPUKMDYHM-UHFFFAOYSA-N 0 1 215.256 0.604 10 30 BCEEMN N#Cc1ccc(CN[C@@H]2CCNC2=O)cc1 ZINC000309566059 370230853 /nfs/dbraw/zinc/23/08/53/370230853.db2.gz KWYCEAPYTSPRPN-LLVKDONJSA-N 0 1 215.256 0.536 10 30 BCEEMN CC[C@H](C)N1CCO[C@@H](/C(N)=N/O)C1 ZINC000226175884 371620031 /nfs/dbraw/zinc/62/00/31/371620031.db2.gz YQYIUVWMOXJQSQ-JGVFFNPUSA-N 0 1 201.270 0.232 10 30 BCEEMN CCNC(=O)CCN[C@@H]1CCC[C@@H]1C#N ZINC000163178131 371945085 /nfs/dbraw/zinc/94/50/85/371945085.db2.gz OVKZXWWZNXBDSW-NXEZZACHSA-N 0 1 209.293 0.794 10 30 BCEEMN CCNC(=O)CCN[C@H]1CCC[C@@H]1C#N ZINC000163178232 371946007 /nfs/dbraw/zinc/94/60/07/371946007.db2.gz OVKZXWWZNXBDSW-ZJUUUORDSA-N 0 1 209.293 0.794 10 30 BCEEMN C#C[C@@H](C)NCC(=O)NCc1ccccc1 ZINC000229514849 372159233 /nfs/dbraw/zinc/15/92/33/372159233.db2.gz RQUOLDYSXGWYEL-LLVKDONJSA-N 0 1 216.284 0.914 10 30 BCEEMN C=C[C@H](C)NC(=O)[C@@H]1CSCCN1 ZINC000229221859 372127941 /nfs/dbraw/zinc/12/79/41/372127941.db2.gz JGDCYCVLXFTZQX-YUMQZZPRSA-N 0 1 200.307 0.382 10 30 BCEEMN CC#CCN1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146116 384308865 /nfs/dbraw/zinc/30/88/65/384308865.db2.gz WHHVYBQYPYSKKZ-UHFFFAOYSA-N 0 1 210.277 0.102 10 30 BCEEMN N#C[C@@H]1CCC[C@H]1NC[C@@H]1CCC(=O)N1 ZINC000070628403 384599829 /nfs/dbraw/zinc/59/98/29/384599829.db2.gz BTBFKTFMXLLNRQ-LPEHRKFASA-N 0 1 207.277 0.547 10 30 BCEEMN N#C[C@H]1CCC[C@@H]1NC[C@@H]1CCC(=O)N1 ZINC000070628404 384600910 /nfs/dbraw/zinc/60/09/10/384600910.db2.gz BTBFKTFMXLLNRQ-UTLUCORTSA-N 0 1 207.277 0.547 10 30 BCEEMN C=CC[C@H](CO)Nc1ccncc1C(N)=O ZINC000302149325 384973770 /nfs/dbraw/zinc/97/37/70/384973770.db2.gz KUBLBJWYIOALBB-MRVPVSSYSA-N 0 1 221.260 0.529 10 30 BCEEMN CCN1CCN(c2ncc(N)cc2C#N)CC1 ZINC000037758797 132345537 /nfs/dbraw/zinc/34/55/37/132345537.db2.gz UNQLCHTVKVNWKP-UHFFFAOYSA-N 0 1 231.303 0.677 10 30 BCEEMN C#CC(CC)(CC)NC(=O)CN(CC)CCO ZINC000070138690 166113505 /nfs/dbraw/zinc/11/35/05/166113505.db2.gz NDOVFBCXXMWRSH-UHFFFAOYSA-N 0 1 240.347 0.609 10 30 BCEEMN C=CC[N@@H+]1C[C@@H](C(=O)[O-])C2(C1)CCOCC2 ZINC000008698641 166358404 /nfs/dbraw/zinc/35/84/04/166358404.db2.gz LCFJTGWMLWUOFC-JTQLQIEISA-N 0 1 225.288 0.986 10 30 BCEEMN C=CCNC(=O)C[N@@H+](CC)CCC(=O)[O-] ZINC000038024917 166365287 /nfs/dbraw/zinc/36/52/87/166365287.db2.gz JZVFQRNFUYUDFL-UHFFFAOYSA-N 0 1 214.265 0.085 10 30 BCEEMN C=CCNC(=O)CCc1csc(CN)n1 ZINC000049820175 166366735 /nfs/dbraw/zinc/36/67/35/166366735.db2.gz YWIDLGKQNFQQAZ-UHFFFAOYSA-N 0 1 225.317 0.837 10 30 BCEEMN CCNCc1nccn1CC(=O)NCCC#N ZINC000051004884 170131763 /nfs/dbraw/zinc/13/17/63/170131763.db2.gz UYGSSJCXHMLVDL-UHFFFAOYSA-N 0 1 235.291 0.022 10 30 BCEEMN CC[N@H+]1CC[C@@H](Nc2ccc(C#N)cn2)C1 ZINC000389456186 411635368 /nfs/dbraw/zinc/63/53/68/411635368.db2.gz RINVEIAJZBSUPL-LLVKDONJSA-N 0 1 216.288 1.459 10 30 BCEEMN C=CC[C@@H]1CCCN(C(=O)[C@@H](N)COC)C1 ZINC000662636906 412252843 /nfs/dbraw/zinc/25/28/43/412252843.db2.gz SRMGBBSASZJKQE-MNOVXSKESA-N 0 1 226.320 0.775 10 30 BCEEMN CN1CCC[C@H](Nc2nccnc2C#N)C1 ZINC000054377752 173046944 /nfs/dbraw/zinc/04/69/44/173046944.db2.gz FTLKEZXUTMDICF-VIFPVBQESA-N 0 1 217.276 0.854 10 30 BCEEMN CN1CCN(N=c2[nH]cccc2C#N)CC1 ZINC000074370262 173093124 /nfs/dbraw/zinc/09/31/24/173093124.db2.gz CCHGYBAFGWUZGK-UHFFFAOYSA-N 0 1 217.276 0.528 10 30 BCEEMN CNC(=O)CCN[C@H]1CCCC[C@@H]1C#N ZINC000054828119 173259899 /nfs/dbraw/zinc/25/98/99/173259899.db2.gz DEZFQPBKVNLKKQ-ZJUUUORDSA-N 0 1 209.293 0.794 10 30 BCEEMN CNC1=CC(=NCCO)c2ccncc2C1=O ZINC000031261186 173321676 /nfs/dbraw/zinc/32/16/76/173321676.db2.gz MUUKBLUCRRGACD-XNTDXEJSSA-N 0 1 231.255 0.163 10 30 BCEEMN N#C[C@@H]1CCCC[C@@H]1NCC1(CO)COC1 ZINC000595698870 490165209 /nfs/dbraw/zinc/16/52/09/490165209.db2.gz KRRFLDBHGIYRDS-QWRGUYRKSA-N 0 1 224.304 0.667 10 30 BCEEMN N#Cc1c(N)cc(=O)[nH]c1N1CCSCC1 ZINC000675054185 566416614 /nfs/dbraw/zinc/41/66/14/566416614.db2.gz MHHJDLFMFGHNKI-UHFFFAOYSA-N 0 1 236.300 0.794 10 30 BCEEMN C=CC[N@@H+](CC(=O)[O-])C[C@H](O)C(C)C ZINC000300921694 585702600 /nfs/dbraw/zinc/70/26/00/585702600.db2.gz UKFFIVWGIKGIQJ-VIFPVBQESA-N 0 1 201.266 0.576 10 30 BCEEMN C=CC[N@@H+](CC(=O)[O-])C[C@@H](O)C(C)C ZINC000300921688 585702745 /nfs/dbraw/zinc/70/27/45/585702745.db2.gz UKFFIVWGIKGIQJ-SECBINFHSA-N 0 1 201.266 0.576 10 30 BCEEMN C=CCNCc1cc(C(=O)OC)nn1C ZINC000757179340 586433400 /nfs/dbraw/zinc/43/34/00/586433400.db2.gz AODYJWRDMNILMH-UHFFFAOYSA-N 0 1 209.249 0.482 10 30 BCEEMN CC1CC(C(=O)N[C@@H]2CNC[C@@H]2C#N)C1 ZINC000309489756 632418667 /nfs/dbraw/zinc/41/86/67/632418667.db2.gz HZAXPVRUFXNUHX-HORUIINNSA-N 0 1 207.277 0.260 10 30 BCEEMN CC(C)NC(=O)C(C#N)C(=O)[C@@H]1CC[C@H](C)O1 ZINC000121581134 645384506 /nfs/dbraw/zinc/38/45/06/645384506.db2.gz OFKMYLNEWIPRPM-AEJSXWLSSA-N 0 1 238.287 0.787 10 30 BCEEMN CN1CC(C(=O)N[C@H]2CCC[C@@H]2C#N)=NC1=O ZINC000708394928 712192930 /nfs/dbraw/zinc/19/29/30/712192930.db2.gz GHKNWJMFLSMBQN-SFYZADRCSA-N 0 1 234.259 0.548 10 30 BCEEMN CN(C)CC#CCNC(=O)N1CCCCC1 ZINC000717595071 712661096 /nfs/dbraw/zinc/66/10/96/712661096.db2.gz LDKWQCWEYHWEHV-UHFFFAOYSA-N 0 1 223.320 0.747 10 30 BCEEMN CC[C@H](C#N)C(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000720473432 712845334 /nfs/dbraw/zinc/84/53/34/712845334.db2.gz UJVOZNMORSFEGE-HTQZYQBOSA-N 0 1 234.263 0.413 10 30 BCEEMN CN1CC(CNC(=O)C#CBr)C1 ZINC000306645821 361835387 /nfs/dbraw/zinc/83/53/87/361835387.db2.gz CQDUUFKMZVKMDH-UHFFFAOYSA-N 0 1 231.093 0.020 10 30 BCEEMN OC[C@H]1C[C@@H](O)CN1CC#Cc1ccccc1 ZINC000276909644 187238888 /nfs/dbraw/zinc/23/88/88/187238888.db2.gz FMJANJBTJIDTBS-ZIAGYGMSSA-N 0 1 231.295 0.466 10 30 BCEEMN CN(CCCC#N)C[C@H]1CN(C)CCO1 ZINC000609261431 343396247 /nfs/dbraw/zinc/39/62/47/343396247.db2.gz IRKRLYLBVMHELI-NSHDSACASA-N 0 1 211.309 0.553 10 30 BCEEMN S=C1C=CNN[C@]2(S)ON=CN12 ZINC000039124967 187263752 /nfs/dbraw/zinc/26/37/52/187263752.db2.gz UPCLIOWBCHCWSB-RXMQYKEDSA-N 0 1 202.264 0.163 10 30 BCEEMN C#CC[NH2+][C@@](C)(C(=O)[O-])c1ccc(O)cc1 ZINC000051963640 166191066 /nfs/dbraw/zinc/19/10/66/166191066.db2.gz MQSUTNXUWBOKAD-GFCCVEGCSA-N 0 1 219.240 0.915 10 30 BCEEMN C#CCN[C@@H](C)c1c(C)nc(C)[nH]c1=O ZINC000037484064 166191348 /nfs/dbraw/zinc/19/13/48/166191348.db2.gz VIFJIUQAPFXICD-ZETCQYMHSA-N 0 1 205.261 0.671 10 30 BCEEMN C[C@H]1CN(C[C@]2(C=O)CCOC2)CCO1 ZINC000051175468 346975314 /nfs/dbraw/zinc/97/53/14/346975314.db2.gz OETWESKUMZZYLF-QWRGUYRKSA-N 0 1 213.277 0.313 10 30 BCEEMN C[C@H](N[C@@H]1CCCC[C@@H]1O)/C(N)=N/O ZINC000070606397 343953059 /nfs/dbraw/zinc/95/30/59/343953059.db2.gz RLYMQJGDDHPEBC-RNJXMRFFSA-N 0 1 201.270 0.014 10 30 BCEEMN C=CCNC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000248625510 345438343 /nfs/dbraw/zinc/43/83/43/345438343.db2.gz NZFQIHLGAQKVOZ-QWRGUYRKSA-N 0 1 241.335 0.269 10 30 BCEEMN C#CCNC(=O)C[N@@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000038027827 187318034 /nfs/dbraw/zinc/31/80/34/187318034.db2.gz DPOVLUJKPDRDHK-JTQLQIEISA-N 0 1 238.287 0.065 10 30 BCEEMN CN(C)C=[NH+]c1nnc(Br)[n-]1 ZINC000307917543 346725466 /nfs/dbraw/zinc/72/54/66/346725466.db2.gz CCTXMZOBXBZJHZ-UHFFFAOYSA-N 0 1 218.058 0.789 10 30 BCEEMN CC#CCC(=O)C[C@@H]1CN(C)CC[N@H+]1C ZINC000149321116 346726209 /nfs/dbraw/zinc/72/62/09/346726209.db2.gz UAJFEFQQKKOLMJ-LLVKDONJSA-N 0 1 208.305 0.605 10 30 BCEEMN Cc1cc(NC[C@H]2COCCN2)cc(C#N)n1 ZINC000308245298 346764838 /nfs/dbraw/zinc/76/48/38/346764838.db2.gz RIHVYOIOMJCRIJ-LBPRGKRZSA-N 0 1 232.287 0.662 10 30 BCEEMN CC#CCN1CCC[C@H](n2cncn2)C1 ZINC000119043778 348199763 /nfs/dbraw/zinc/19/97/63/348199763.db2.gz DKKUWTGBYBDGLY-NSHDSACASA-N 0 1 204.277 0.938 10 30 BCEEMN COCC[N@@H+](C)C[C@H](O)CC1(C#N)CC1 ZINC000308971824 349260519 /nfs/dbraw/zinc/26/05/19/349260519.db2.gz AQMVYYIBZUJOOH-SNVBAGLBSA-N 0 1 212.293 0.619 10 30 BCEEMN N#Cc1sc(N2CCOCC2)nc1O ZINC000725254866 538048653 /nfs/dbraw/zinc/04/86/53/538048653.db2.gz HRNGCLJWALGMRE-UHFFFAOYSA-N 0 1 211.246 0.557 10 30 BCEEMN N#Cc1ccc(NC[C@H]2COCCN2)nc1 ZINC000236165348 350730773 /nfs/dbraw/zinc/73/07/73/350730773.db2.gz HVHMVFKKXBFBMU-JTQLQIEISA-N 0 1 218.260 0.354 10 30 BCEEMN N#Cc1ccccc1[C@@H]1COCCN(CCO)C1 ZINC000616661809 351210606 /nfs/dbraw/zinc/21/06/06/351210606.db2.gz YXPNLMHUXBQKHS-ZDUSSCGKSA-N 0 1 246.310 0.966 10 30 BCEEMN Cc1n[nH]c(NS(=O)(=O)CC#N)c1C ZINC000129363105 351342230 /nfs/dbraw/zinc/34/22/30/351342230.db2.gz YWWPWVZDLUUOSL-UHFFFAOYSA-N 0 1 214.250 0.292 10 30 BCEEMN CS[C@@H]1CCCN(/C(N)=N/O)CC1 ZINC000300879063 363092233 /nfs/dbraw/zinc/09/22/33/363092233.db2.gz SAIFBCBYOLMQPY-SSDOTTSWSA-N 0 1 203.311 0.908 10 30 BCEEMN N#C[C@H]1CCCC[C@H]1NCCN1C(=O)CCC1=O ZINC000405491151 352411958 /nfs/dbraw/zinc/41/19/58/352411958.db2.gz OMFAMOFPSLPZLZ-GHMZBOCLSA-N 0 1 249.314 0.807 10 30 BCEEMN C#CC[C@@H](N)C(=O)Nc1ncc(C)s1 ZINC000128038180 353278461 /nfs/dbraw/zinc/27/84/61/353278461.db2.gz GSVNUXLXWMDBGU-SSDOTTSWSA-N 0 1 209.274 0.741 10 30 BCEEMN N#Cc1ccc(CN[C@H]2CCc3ncnn3C2)o1 ZINC000174362205 188340921 /nfs/dbraw/zinc/34/09/21/188340921.db2.gz JNOZVEGNHHEQGJ-VIFPVBQESA-N 0 1 243.270 0.847 10 30 BCEEMN C=C(Br)CN1C[C@@H](C)[C@H](C(N)=O)C1 ZINC000286358372 353559609 /nfs/dbraw/zinc/55/96/09/353559609.db2.gz YARCEFWKFRGERW-HTRCEHHLSA-N 0 1 247.136 0.948 10 30 BCEEMN N#C[C@@H]1CCCCC[C@H]1NCCC(N)=O ZINC000054825254 181058393 /nfs/dbraw/zinc/05/83/93/181058393.db2.gz AHTNNJVAHVOHEP-VHSXEESVSA-N 0 1 209.293 0.924 10 30 BCEEMN N#Cc1c(N)[nH]c(=NN)nc1-c1ccccc1 ZINC000034206760 181077305 /nfs/dbraw/zinc/07/73/05/181077305.db2.gz HMANFBVYIACYFG-UHFFFAOYSA-N 0 1 226.243 0.883 10 30 BCEEMN N#Cc1c(N)nc(NN)nc1-c1ccccc1 ZINC000034206760 181077307 /nfs/dbraw/zinc/07/73/07/181077307.db2.gz HMANFBVYIACYFG-UHFFFAOYSA-N 0 1 226.243 0.883 10 30 BCEEMN N#Cc1cccc(CNCc2nnc[nH]2)c1 ZINC000037919176 181137575 /nfs/dbraw/zinc/13/75/75/181137575.db2.gz HEZHIRYBBZHRNO-UHFFFAOYSA-N 0 1 213.244 0.966 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@@H+]1CCCN(C)C[C@H]1C ZINC000301048671 363382289 /nfs/dbraw/zinc/38/22/89/363382289.db2.gz QRJNMCQLCCCEBH-ZJUUUORDSA-N 0 1 212.293 0.652 10 30 BCEEMN C[C@@H]1CCC[C@@H](C(C#N)S(C)(=O)=O)N1 ZINC000130363016 359612710 /nfs/dbraw/zinc/61/27/10/359612710.db2.gz HVAZMVIWSHZHNS-HRDYMLBCSA-N 0 1 216.306 0.454 10 30 BCEEMN CC#CC[C@@H](N)c1c(Br)nnn1C ZINC000306363994 359699196 /nfs/dbraw/zinc/69/91/96/359699196.db2.gz BSHVEYZVOOOTPH-ZCFIWIBFSA-N 0 1 243.108 0.991 10 30 BCEEMN N#C[C@H]1CCCC[C@H]1NCCOCCO ZINC000054829738 369101701 /nfs/dbraw/zinc/10/17/01/369101701.db2.gz XPRDILBEKCPPSE-GHMZBOCLSA-N 0 1 212.293 0.667 10 30 BCEEMN C=CCCC(=O)N1CC[C@H]2OCCN[C@H]2C1 ZINC000404101804 369420262 /nfs/dbraw/zinc/42/02/62/369420262.db2.gz ZSICDJKGSIAWBY-WDEREUQCSA-N 0 1 224.304 0.542 10 30 BCEEMN C[C@H](C#N)NC(=O)c1[nH]nc2c1CCCC2 ZINC000125390658 371338212 /nfs/dbraw/zinc/33/82/12/371338212.db2.gz GVYWNQSGLFABGG-SSDOTTSWSA-N 0 1 218.260 0.930 10 30 BCEEMN CCO[C@H]1C[C@](N)(C(=O)NO)C1(C)C ZINC000162532162 371708594 /nfs/dbraw/zinc/70/85/94/371708594.db2.gz SZOFOPJAGFDBEB-RCOVLWMOSA-N 0 1 202.254 0.024 10 30 BCEEMN CCNC(=O)CCN[C@H]1CCC[C@H]1C#N ZINC000163178456 371945182 /nfs/dbraw/zinc/94/51/82/371945182.db2.gz OVKZXWWZNXBDSW-UWVGGRQHSA-N 0 1 209.293 0.794 10 30 BCEEMN C#C[C@H](C)NCC(=O)NCc1ccccc1 ZINC000229514859 372159363 /nfs/dbraw/zinc/15/93/63/372159363.db2.gz RQUOLDYSXGWYEL-NSHDSACASA-N 0 1 216.284 0.914 10 30 BCEEMN CCCNCc1nccn1CC(=O)NCCC#N ZINC000051005276 169269962 /nfs/dbraw/zinc/26/99/62/169269962.db2.gz HSCGUOLDDCWEKQ-UHFFFAOYSA-N 0 1 249.318 0.413 10 30 BCEEMN NS(=O)(=O)c1cccc(/C=N\O)c1 ZINC000039054575 384101510 /nfs/dbraw/zinc/10/15/10/384101510.db2.gz QWZAZGPSBMQBBL-UITAMQMPSA-N 0 1 200.219 0.142 10 30 BCEEMN C=CCOC[C@H](N)C(=O)NCc1ccccc1 ZINC000095563951 384920472 /nfs/dbraw/zinc/92/04/72/384920472.db2.gz QDLVXLMRXXHQBY-LBPRGKRZSA-N 0 1 234.299 0.833 10 30 BCEEMN CC[C@@H](O)CN1CCN([C@@H](C)C#N)CC1 ZINC000070995424 135017348 /nfs/dbraw/zinc/01/73/48/135017348.db2.gz HUQGEQIYWYYQSI-WDEREUQCSA-N 0 1 211.309 0.287 10 30 BCEEMN C[C@@H](C#N)N1CCN(CC(C)(C)O)CC1 ZINC000070995418 135016870 /nfs/dbraw/zinc/01/68/70/135016870.db2.gz WLPHHFFNFJTPOS-JTQLQIEISA-N 0 1 211.309 0.287 10 30 BCEEMN C=CCNC(=O)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000248625507 135017435 /nfs/dbraw/zinc/01/74/35/135017435.db2.gz NZFQIHLGAQKVOZ-MNOVXSKESA-N 0 1 241.335 0.269 10 30 BCEEMN C=CCNC(=O)CN1CCC[C@@H](O)[C@@H]1C ZINC000295851495 135379843 /nfs/dbraw/zinc/37/98/43/135379843.db2.gz DJVHXVPVDMVOJZ-VHSXEESVSA-N 0 1 212.293 0.134 10 30 BCEEMN N#CC1C(=O)NC(=O)NC12CCCCC2 ZINC000584623286 398078998 /nfs/dbraw/zinc/07/89/98/398078998.db2.gz YWAPPVZJLCUAMB-SSDOTTSWSA-N 0 1 207.233 0.668 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@H+](C)CCOCC1CC1 ZINC000301049867 487571650 /nfs/dbraw/zinc/57/16/50/487571650.db2.gz SACIGYZUKHLYCM-JTQLQIEISA-N 0 1 213.277 0.984 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@@H+](C)CCOCC1CC1 ZINC000301049867 487571652 /nfs/dbraw/zinc/57/16/52/487571652.db2.gz SACIGYZUKHLYCM-JTQLQIEISA-N 0 1 213.277 0.984 10 30 BCEEMN C=CCNC(=O)C[N@H+](CCCC(=O)[O-])C(C)C ZINC000037596599 166366673 /nfs/dbraw/zinc/36/66/73/166366673.db2.gz TUPWGPHFJWVZRE-UHFFFAOYSA-N 0 1 242.319 0.864 10 30 BCEEMN C=CCNC(=O)[C@H](C)[N@@H+](CC)CCC(=O)[O-] ZINC000038025060 166387276 /nfs/dbraw/zinc/38/72/76/166387276.db2.gz YKMUNGUJGCYUHP-VIFPVBQESA-N 0 1 228.292 0.474 10 30 BCEEMN CCOC(=O)C([C@H]1CCCC(=O)C1)[N+](=O)[O-] ZINC000216635333 170255996 /nfs/dbraw/zinc/25/59/96/170255996.db2.gz FCQZCZJUXQLWPL-IONNQARKSA-N 0 1 229.232 0.954 10 30 BCEEMN CC[C@H](C#N)N1CCN(CC(C)(C)O)CC1 ZINC000070995604 171219447 /nfs/dbraw/zinc/21/94/47/171219447.db2.gz OXOKAYLGOHLNFR-LLVKDONJSA-N 0 1 225.336 0.677 10 30 BCEEMN CN1CCO[C@@H](CNCc2ccc(C#N)o2)C1 ZINC000135176727 173102038 /nfs/dbraw/zinc/10/20/38/173102038.db2.gz NVISGPJOUBPLRK-LBPRGKRZSA-N 0 1 235.287 0.571 10 30 BCEEMN C[C@H](CN1C[C@@H](C)O[C@H](C)C1)C(=O)NO ZINC000031572793 176295552 /nfs/dbraw/zinc/29/55/52/176295552.db2.gz WNZAWSVVFQZBIF-IWSPIJDZSA-N 0 1 216.281 0.237 10 30 BCEEMN C[C@@H]1CN(CC/C(N)=N/O)C[C@H](C)O1 ZINC000019427442 177245051 /nfs/dbraw/zinc/24/50/51/177245051.db2.gz YZECBNJJKGZJLE-OCAPTIKFSA-N 0 1 201.270 0.232 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H](COCC)C1 ZINC000652435225 487950458 /nfs/dbraw/zinc/95/04/58/487950458.db2.gz VSEHGGDCENJYQG-VHSXEESVSA-N 0 1 213.277 0.984 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@@H](COCC)C1 ZINC000652435226 487950505 /nfs/dbraw/zinc/95/05/05/487950505.db2.gz VSEHGGDCENJYQG-ZJUUUORDSA-N 0 1 213.277 0.984 10 30 BCEEMN N#Cc1ccc(C(=O)N2CCNCC2)s1 ZINC000229016972 526592466 /nfs/dbraw/zinc/59/24/66/526592466.db2.gz IMQJPHZJQQUSHT-UHFFFAOYSA-N 0 1 221.285 0.665 10 30 BCEEMN C[C@@H]1CCN[C@H](C(C#N)S(C)(=O)=O)C1 ZINC000253178763 582674960 /nfs/dbraw/zinc/67/49/60/582674960.db2.gz RVTZEFSOGYWSKX-VGMNWLOBSA-N 0 1 216.306 0.311 10 30 BCEEMN C#CCCNC(=O)[C@H]1CCc2[nH]c(C)nc2C1 ZINC000220622978 592318663 /nfs/dbraw/zinc/31/86/63/592318663.db2.gz GJLIMCNVABNPMK-JTQLQIEISA-N 0 1 231.299 0.963 10 30 BCEEMN COc1ccc(CN=Nc2nn[nH]n2)cc1 ZINC000250590533 635487247 /nfs/dbraw/zinc/48/72/47/635487247.db2.gz WYOYPACODYUFPT-UHFFFAOYSA-N 0 1 218.220 0.654 10 30 BCEEMN C[C@H](O)[C@H](O)CN[C@H]1CCCC[C@@H]1C#N ZINC000717357919 712650375 /nfs/dbraw/zinc/65/03/75/712650375.db2.gz GLFFJOOCJMJXCW-ZRUFSTJUSA-N 0 1 212.293 0.400 10 30 BCEEMN C=CCCC(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000720649954 712861240 /nfs/dbraw/zinc/86/12/40/712861240.db2.gz LCNFGXLUGJJKKF-QMMMGPOBSA-N 0 1 221.264 0.829 10 30 BCEEMN C[C@@H](S)C(=O)N(C)[C@H]1CCN(C)C1 ZINC000306798644 398202499 /nfs/dbraw/zinc/20/24/99/398202499.db2.gz MDFFUPJEJVYLPU-SFYZADRCSA-N 0 1 202.323 0.467 10 30 BCEEMN Cc1ccc(C(=O)Nc2nn[nH]n2)nc1C ZINC000028262739 178351659 /nfs/dbraw/zinc/35/16/59/178351659.db2.gz JONZLRHNKWFDEF-UHFFFAOYSA-N 0 1 218.220 0.848 10 30 BCEEMN C[C@H](N[C@H]1CCCC[C@@H]1O)/C(N)=N/O ZINC000070606399 343952949 /nfs/dbraw/zinc/95/29/49/343952949.db2.gz RLYMQJGDDHPEBC-FXQIFTODSA-N 0 1 201.270 0.014 10 30 BCEEMN C=C(C[N@@H+]1CCC[C@](C)(O)CC1)C(=O)[O-] ZINC000230357845 344537322 /nfs/dbraw/zinc/53/73/22/344537322.db2.gz PTDAZMSOZVBDRG-NSHDSACASA-N 0 1 213.277 0.864 10 30 BCEEMN CSC1CCC(N/C(N)=N/O)CC1 ZINC000235021090 344745690 /nfs/dbraw/zinc/74/56/90/344745690.db2.gz WZWGVQDCIQIUHP-UHFFFAOYSA-N 0 1 203.311 0.954 10 30 BCEEMN CS[C@@H]1CCC[C@@H](N/C(N)=N/O)C1 ZINC000235114292 344800835 /nfs/dbraw/zinc/80/08/35/344800835.db2.gz AECDXXHCWCCPHG-RNFRBKRXSA-N 0 1 203.311 0.954 10 30 BCEEMN C[C@@H](S)C(=O)N[C@H]1CCCN(C)C1 ZINC000235292794 344875071 /nfs/dbraw/zinc/87/50/71/344875071.db2.gz DREXEQBGDOBCQT-SFYZADRCSA-N 0 1 202.323 0.515 10 30 BCEEMN N#Cc1cccc(CN2C[C@@H](O)C[C@@H]2CO)c1 ZINC000179181800 187308142 /nfs/dbraw/zinc/30/81/42/187308142.db2.gz BTIJTDIBSMYGPQ-OLZOCXBDSA-N 0 1 232.283 0.486 10 30 BCEEMN CC(C)(C)[S@](=O)N=Cc1c[nH]nn1 ZINC000150145576 346168077 /nfs/dbraw/zinc/16/80/77/346168077.db2.gz WFIICALQRLJAMC-OMDQHUAHSA-N 0 1 200.267 0.686 10 30 BCEEMN N#Cc1cccnc1NC[C@@H]1COCCN1 ZINC000236198100 346206446 /nfs/dbraw/zinc/20/64/46/346206446.db2.gz KLNGHJXSKQRRHC-SNVBAGLBSA-N 0 1 218.260 0.354 10 30 BCEEMN N#Cc1cc(NC[C@H]2COCCN2)ccn1 ZINC000236230816 346213531 /nfs/dbraw/zinc/21/35/31/346213531.db2.gz LIKRNZUPELEGCV-NSHDSACASA-N 0 1 218.260 0.354 10 30 BCEEMN O=CC1CCN(c2ncnc3[nH]cnc32)CC1 ZINC000054268425 348960918 /nfs/dbraw/zinc/96/09/18/348960918.db2.gz RLJMPUQLKBNJSF-UHFFFAOYSA-N 0 1 231.259 0.768 10 30 BCEEMN CN(C)C1CN(C(=O)C#CBr)C1 ZINC000306681897 350838875 /nfs/dbraw/zinc/83/88/75/350838875.db2.gz PEYJLDKKAYQFBS-UHFFFAOYSA-N 0 1 231.093 0.115 10 30 BCEEMN C[C@@H]1[C@@H](N/C(N)=N/O)CC[N@H+]1Cc1ccccc1 ZINC000306696169 350847981 /nfs/dbraw/zinc/84/79/81/350847981.db2.gz WCFTVEDSIVCRCE-PWSUYJOCSA-N 0 1 248.330 0.943 10 30 BCEEMN C#C[C@H](C)N[C@H]1CCS(=O)(=O)[C@H]1C ZINC000306733708 350903425 /nfs/dbraw/zinc/90/34/25/350903425.db2.gz NHMXOMQZSFKTIK-CIUDSAMLSA-N 0 1 201.291 0.173 10 30 BCEEMN CCCCCCCCNC(=O)[C@@H](N)CO ZINC000043990644 168652399 /nfs/dbraw/zinc/65/23/99/168652399.db2.gz UERKQFPRZJAJTN-JTQLQIEISA-N 0 1 216.325 0.783 10 30 BCEEMN C=CCS(=O)(=O)[N-]c1n[nH]cc1C ZINC000129366439 351349125 /nfs/dbraw/zinc/34/91/25/351349125.db2.gz VOAQMVHYOAFCPB-UHFFFAOYSA-N 0 1 201.251 0.646 10 30 BCEEMN C[C@H]1CSCCN(C/C(N)=N/O)C1 ZINC000307376180 352476211 /nfs/dbraw/zinc/47/62/11/352476211.db2.gz BNWJGDPVLFTTFA-SSDOTTSWSA-N 0 1 203.311 0.418 10 30 BCEEMN CN1CCC[C@@H](NC(=O)C#CBr)C1 ZINC000307728786 353114410 /nfs/dbraw/zinc/11/44/10/353114410.db2.gz HZSCEQAYCNWZOA-MRVPVSSYSA-N 0 1 245.120 0.553 10 30 BCEEMN CN(C)Cc1ccc(/C(N)=N/O)cc1F ZINC000019505009 188003371 /nfs/dbraw/zinc/00/33/71/188003371.db2.gz CGISMUQBWAPKIU-UHFFFAOYSA-N 0 1 211.240 0.982 10 30 BCEEMN N#CCNC(=O)CNCc1ccc2c(c1)OCO2 ZINC000061674870 188302722 /nfs/dbraw/zinc/30/27/22/188302722.db2.gz LEDUDEPFNZXKIM-UHFFFAOYSA-N 0 1 247.254 0.145 10 30 BCEEMN C=CCNC(=O)CNC(=O)[C@H](CCC)N(C)C ZINC000181742302 353442625 /nfs/dbraw/zinc/44/26/25/353442625.db2.gz GWVVOHMAXYUZMI-JTQLQIEISA-N 0 1 241.335 0.135 10 30 BCEEMN C#CCOC[C@H](N)C(=O)NCc1ccccc1 ZINC000095560086 353571010 /nfs/dbraw/zinc/57/10/10/353571010.db2.gz GVIRZLGXKIQFIJ-LBPRGKRZSA-N 0 1 232.283 0.280 10 30 BCEEMN N#C[C@@H]1CCC[C@@H]1NC1CCS(=O)(=O)CC1 ZINC000054825384 181059528 /nfs/dbraw/zinc/05/95/28/181059528.db2.gz IIHQTGWBMUBITK-ONGXEEELSA-N 0 1 242.344 0.845 10 30 BCEEMN N#Cc1ccc(CN[C@@H]2CC(=O)NC2=O)cc1 ZINC000045626674 181109456 /nfs/dbraw/zinc/10/94/56/181109456.db2.gz YMOKXYGYHMXBKF-SNVBAGLBSA-N 0 1 229.239 0.063 10 30 BCEEMN N#Cc1ccc(CN[C@H]2CC(=O)NC2=O)cc1 ZINC000103481908 181110167 /nfs/dbraw/zinc/11/01/67/181110167.db2.gz YMOKXYGYHMXBKF-JTQLQIEISA-N 0 1 229.239 0.063 10 30 BCEEMN N#Cc1ccccc1OCC(=O)N1CCNCC1 ZINC000035411643 181148722 /nfs/dbraw/zinc/14/87/22/181148722.db2.gz GJYCEUJDXXIAAY-UHFFFAOYSA-N 0 1 245.282 0.369 10 30 BCEEMN N#Cc1ncccc1CNCCN1CCOCC1 ZINC000061657086 181170943 /nfs/dbraw/zinc/17/09/43/181170943.db2.gz RGJHEMBAEZTXMR-UHFFFAOYSA-N 0 1 246.314 0.375 10 30 BCEEMN C#CCNC(=O)[C@@H](Cc1ccccc1)N(C)C ZINC000106901587 355797763 /nfs/dbraw/zinc/79/77/63/355797763.db2.gz ZEUNAMLSYCQUAX-CYBMUJFWSA-N 0 1 230.311 0.909 10 30 BCEEMN C[C@@H]1CC(=NOCC(=O)[O-])CC[N@H+]1C ZINC000252514405 363517066 /nfs/dbraw/zinc/51/70/66/363517066.db2.gz LIMOJZVXDBZPEN-SSDOTTSWSA-N 0 1 200.238 0.558 10 30 BCEEMN N#Cc1ccc(N2CC[C@H]3OCCN[C@H]3C2)nc1 ZINC000403972502 356791756 /nfs/dbraw/zinc/79/17/56/356791756.db2.gz CEGMEVHDDHMZDX-NWDGAFQWSA-N 0 1 244.298 0.520 10 30 BCEEMN C=CCNC(=O)CN1CC[C@@H](c2cnn(C)c2)C1 ZINC000116320087 358450576 /nfs/dbraw/zinc/45/05/76/358450576.db2.gz UWSUTBBYZNCWMM-LLVKDONJSA-N 0 1 248.330 0.512 10 30 BCEEMN C#C[C@@H](NC)[C@H]1CCCCS1(=O)=O ZINC000130221548 358960259 /nfs/dbraw/zinc/96/02/59/358960259.db2.gz CBQROCJTVRLTRY-RKDXNWHRSA-N 0 1 201.291 0.175 10 30 BCEEMN CS[C@H]1CCCC[C@@H]1N/C(N)=N/O ZINC000300377523 358978090 /nfs/dbraw/zinc/97/80/90/358978090.db2.gz AELGXVWQZSUDNZ-BQBZGAKWSA-N 0 1 203.311 0.954 10 30 BCEEMN COC(=O)[C@@H]1CCCCN1C(=O)C(C)C#N ZINC000097050821 360360800 /nfs/dbraw/zinc/36/08/00/360360800.db2.gz VQXILDZCGWXGQI-IUCAKERBSA-N 0 1 224.260 0.700 10 30 BCEEMN O=C(C#CBr)NO[C@H]1CCCCO1 ZINC000306550526 360421257 /nfs/dbraw/zinc/42/12/57/360421257.db2.gz HTYMQBPFGVQOST-QMMMGPOBSA-N 0 1 248.076 0.917 10 30 BCEEMN C[S@](=O)CC[C@@]1(C#N)CCCNC1 ZINC000306583781 360482256 /nfs/dbraw/zinc/48/22/56/360482256.db2.gz PUZKOYHBSCWASP-RNCFNFMXSA-N 0 1 200.307 0.648 10 30 BCEEMN N=C(N)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012727804 181322954 /nfs/dbraw/zinc/32/29/54/181322954.db2.gz AVQVQPZTILIIJJ-UUILKARUSA-N 0 1 241.638 0.856 10 30 BCEEMN C[C@@H]1CN(C[C@@]2(C=O)CCOC2)CCO1 ZINC000225190913 369095320 /nfs/dbraw/zinc/09/53/20/369095320.db2.gz OETWESKUMZZYLF-GHMZBOCLSA-N 0 1 213.277 0.313 10 30 BCEEMN CCO[C@@H]1C[C@@](N)(C(=O)NO)C1(C)C ZINC000162532258 371708643 /nfs/dbraw/zinc/70/86/43/371708643.db2.gz SZOFOPJAGFDBEB-HZGVNTEJSA-N 0 1 202.254 0.024 10 30 BCEEMN C[C@@H](C#N)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000049819499 384569592 /nfs/dbraw/zinc/56/95/92/384569592.db2.gz AUJNTXMPYXBTSZ-RYUDHWBXSA-N 0 1 223.320 0.695 10 30 BCEEMN N#C[C@H]1CCCC[C@@H]1NC[C@@H]1CCC(=O)N1 ZINC000070628286 384602508 /nfs/dbraw/zinc/60/25/08/384602508.db2.gz XTAFWHQLFQHFGD-VWYCJHECSA-N 0 1 221.304 0.937 10 30 BCEEMN N#C[C@H]1CCC[C@H]1NC[C@@H]1CCC(=O)N1 ZINC000070628402 384602653 /nfs/dbraw/zinc/60/26/53/384602653.db2.gz BTBFKTFMXLLNRQ-KXUCPTDWSA-N 0 1 207.277 0.547 10 30 BCEEMN NS(=O)(=O)c1ccc(/C=N/O)cc1 ZINC000211706236 385691120 /nfs/dbraw/zinc/69/11/20/385691120.db2.gz FKZZRGLNNQFHSS-WEVVVXLNSA-N 0 1 200.219 0.142 10 30 BCEEMN C#CC(=O)[C@@]1(N)CCN(Cc2ccccc2)C1 ZINC000575465833 387062380 /nfs/dbraw/zinc/06/23/80/387062380.db2.gz VMVJJNUMSJYFSY-CQSZACIVSA-N 0 1 228.295 0.792 10 30 BCEEMN O=C1NC(=O)C(=CNc2ccc(O)cc2)C(=O)N1 ZINC000103235825 388582562 /nfs/dbraw/zinc/58/25/62/388582562.db2.gz YQXUHQUTAHLIOE-LFYBBSHMSA-N 0 1 247.210 0.077 10 30 BCEEMN C[C@@H](CO)N1CCN(c2cccc(C#N)n2)CC1 ZINC000301878990 132258507 /nfs/dbraw/zinc/25/85/07/132258507.db2.gz ZHHFPIXYUMDPDO-NSHDSACASA-N 0 1 246.314 0.456 10 30 BCEEMN C=CCNC(=O)CN1CCN2CCCC[C@@H]2C1 ZINC000172803501 134269763 /nfs/dbraw/zinc/26/97/63/134269763.db2.gz FQFXZLBYFMYTTM-GFCCVEGCSA-N 0 1 237.347 0.459 10 30 BCEEMN N#CC1C(=O)NC(=O)NC12CCCCC2 ZINC000584623291 398079027 /nfs/dbraw/zinc/07/90/27/398079027.db2.gz YWAPPVZJLCUAMB-ZETCQYMHSA-N 0 1 207.233 0.668 10 30 BCEEMN C#CC(=O)Nc1nc2c(s1)CNCC2 ZINC000036233102 166109347 /nfs/dbraw/zinc/10/93/47/166109347.db2.gz QHMXQIFNKHGZEE-UHFFFAOYSA-N 0 1 207.258 0.361 10 30 BCEEMN C#CC(CC)(CC)NC(=O)CN(C)C[C@@H](C)O ZINC000070143990 166114261 /nfs/dbraw/zinc/11/42/61/166114261.db2.gz AWVSHUWUDOUQFA-LLVKDONJSA-N 0 1 240.347 0.607 10 30 BCEEMN C#CC[NH2+][C@](C)(C(=O)[O-])c1cccnc1 ZINC000041730915 166192259 /nfs/dbraw/zinc/19/22/59/166192259.db2.gz HLZPAHBWMMTMTA-NSHDSACASA-N 0 1 204.229 0.604 10 30 BCEEMN CC(C)N[C@H](C#N)CN1CC[N@@H+](C)C(C)(C)C1 ZINC000104138601 167137281 /nfs/dbraw/zinc/13/72/81/167137281.db2.gz SEOJZLUFLUTXIS-GFCCVEGCSA-N 0 1 238.379 0.903 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@@H+](C)CCn1cccn1 ZINC000652412608 411234092 /nfs/dbraw/zinc/23/40/92/411234092.db2.gz BNPFXPJVDQBANC-SECBINFHSA-N 0 1 209.249 0.454 10 30 BCEEMN CCN[C@@H](C(N)=O)c1cccc(C#N)c1 ZINC000037945541 170137974 /nfs/dbraw/zinc/13/79/74/170137974.db2.gz BDANQSVXPMKCTK-SNVBAGLBSA-N 0 1 203.245 0.694 10 30 BCEEMN CCN[C@H](C#N)CCN(CCOC)CCOC ZINC000062437518 170156386 /nfs/dbraw/zinc/15/63/86/170156386.db2.gz JMDDCNPEEXVVFK-LBPRGKRZSA-N 0 1 243.351 0.473 10 30 BCEEMN CN1CCN(C/C(N)=N/O)[C@H](c2ccccc2)C1 ZINC000034689313 173077817 /nfs/dbraw/zinc/07/78/17/173077817.db2.gz DRMLFDAMXSENCE-LBPRGKRZSA-N 0 1 248.330 0.722 10 30 BCEEMN COC1CCN(CC(=O)N(C)CCC#N)CC1 ZINC000037250377 174028466 /nfs/dbraw/zinc/02/84/66/174028466.db2.gz UDRUAKKAIWNWMW-UHFFFAOYSA-N 0 1 239.319 0.469 10 30 BCEEMN COCCNC(=NN)c1ccc(OC)c(F)c1 ZINC000061669674 174304090 /nfs/dbraw/zinc/30/40/90/174304090.db2.gz BCLRUMFIOQILME-UHFFFAOYSA-N 0 1 241.266 0.691 10 30 BCEEMN C[C@H](CN1C[C@@H](C)O[C@@H](C)C1)C(=O)NO ZINC000031572797 177255560 /nfs/dbraw/zinc/25/55/60/177255560.db2.gz WNZAWSVVFQZBIF-HLTSFMKQSA-N 0 1 216.281 0.237 10 30 BCEEMN CC[C@@H](O)CN1CCN([C@H](C)C#N)CC1 ZINC000070995427 535813372 /nfs/dbraw/zinc/81/33/72/535813372.db2.gz HUQGEQIYWYYQSI-GHMZBOCLSA-N 0 1 211.309 0.287 10 30 BCEEMN C=CC[N@@H+](CC(=O)[O-])C[C@H](O)C(C)(C)C ZINC000308828114 631676096 /nfs/dbraw/zinc/67/60/96/631676096.db2.gz RYVRILRBILUNHZ-VIFPVBQESA-N 0 1 215.293 0.966 10 30 BCEEMN C#CCNC(=O)CCN[C@H]1CCC[C@H]1C#N ZINC000309611939 633974419 /nfs/dbraw/zinc/97/44/19/633974419.db2.gz ZRJOCWZQAQSGPA-QWRGUYRKSA-N 0 1 219.288 0.408 10 30 BCEEMN C=CCNC(=O)[C@@H](C)N1CCC[C@@H](C(C)=O)C1 ZINC000224869961 640644393 /nfs/dbraw/zinc/64/43/93/640644393.db2.gz UCSHJFSMZWNECC-ZYHUDNBSSA-N 0 1 238.331 0.978 10 30 BCEEMN C#C[C@H](C)NC(=O)N[C@H]1CCC[N@H+](CC)C1 ZINC000186049528 643431339 /nfs/dbraw/zinc/43/13/39/643431339.db2.gz FXDSXIZDHLCOQF-QWRGUYRKSA-N 0 1 223.320 0.792 10 30 BCEEMN CNC(=O)C(C#N)C(=O)[C@@H]1C[C@H]1C1CC1 ZINC000246149814 644567247 /nfs/dbraw/zinc/56/72/47/644567247.db2.gz OZRVLAREHWCMRS-DJLDLDEBSA-N 0 1 206.245 0.487 10 30 BCEEMN CC[C@@H](C#N)C(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000720474089 712845535 /nfs/dbraw/zinc/84/55/35/712845535.db2.gz UJVOZNMORSFEGE-YUMQZZPRSA-N 0 1 234.263 0.413 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@@H+](C)CC(C)(C)S(C)(=O)=O ZINC000713992199 712476328 /nfs/dbraw/zinc/47/63/28/712476328.db2.gz MHHYNENBBDLBHQ-MRVPVSSYSA-N 0 1 249.332 0.381 10 30 BCEEMN C=C(Br)CNC[C@H]1COCCO1 ZINC000038061659 187255049 /nfs/dbraw/zinc/25/50/49/187255049.db2.gz IEDIBDLDFHHVBE-QMMMGPOBSA-N 0 1 236.109 0.900 10 30 BCEEMN C#CC[NH2+][C@@H](C(=O)[O-])c1ccc(O)cc1 ZINC000051963275 166190893 /nfs/dbraw/zinc/19/08/93/166190893.db2.gz KEYPFQBAQMEUER-SNVBAGLBSA-N 0 1 205.213 0.741 10 30 BCEEMN N#CCNC(=O)[C@@H]1NCCc2ccccc21 ZINC000043595808 187267167 /nfs/dbraw/zinc/26/71/67/187267167.db2.gz WDSIRIXLEGJEHJ-LLVKDONJSA-N 0 1 215.256 0.513 10 30 BCEEMN C#C[C@@H](C)Nc1nc[nH]c(=O)c1Br ZINC000165976391 344264164 /nfs/dbraw/zinc/26/41/64/344264164.db2.gz JGEOJKAKVAQJPN-RXMQYKEDSA-N 0 1 242.076 0.966 10 30 BCEEMN C=CCCS(=O)(=O)N[C@@H]1CCCN(CC)C1 ZINC000119858120 344636695 /nfs/dbraw/zinc/63/66/95/344636695.db2.gz WPEVZBMRKXHXOH-LLVKDONJSA-N 0 1 246.376 0.966 10 30 BCEEMN C[C@H](S)C(=O)N(C)[C@H]1CCC[N@@H+](C)C1 ZINC000235547180 344937350 /nfs/dbraw/zinc/93/73/50/344937350.db2.gz IECQRENIRAABQA-IUCAKERBSA-N 0 1 216.350 0.857 10 30 BCEEMN C[C@H](S)C(=O)N(C)[C@H]1CCCN(C)C1 ZINC000235547180 344937351 /nfs/dbraw/zinc/93/73/51/344937351.db2.gz IECQRENIRAABQA-IUCAKERBSA-N 0 1 216.350 0.857 10 30 BCEEMN COC[C@@H](O)CN[C@@H]1CCCC[C@@H]1C#N ZINC000070590273 345789019 /nfs/dbraw/zinc/78/90/19/345789019.db2.gz YETMZOIMGJUQOK-OUAUKWLOSA-N 0 1 212.293 0.666 10 30 BCEEMN Cc1ccnc(NC[C@@H]2COCCN2)c1C#N ZINC000235935993 346171687 /nfs/dbraw/zinc/17/16/87/346171687.db2.gz ABDMUZUGVXKYSV-SNVBAGLBSA-N 0 1 232.287 0.662 10 30 BCEEMN N#Cc1ncccc1NC[C@H]1COCCN1 ZINC000236217613 346211382 /nfs/dbraw/zinc/21/13/82/346211382.db2.gz LXBIHBKQXXMSJF-VIFPVBQESA-N 0 1 218.260 0.354 10 30 BCEEMN CCO[C@H]1C[C@@](N)(C(=O)NO)C1(C)C ZINC000162532371 346526094 /nfs/dbraw/zinc/52/60/94/346526094.db2.gz SZOFOPJAGFDBEB-IMTBSYHQSA-N 0 1 202.254 0.024 10 30 BCEEMN N#Cc1ccc(CN[C@@H]2CCNC2=O)cc1F ZINC000594964188 348160640 /nfs/dbraw/zinc/16/06/40/348160640.db2.gz PTKQJUTYBNHWET-LLVKDONJSA-N 0 1 233.246 0.675 10 30 BCEEMN N#Cc1ccc(NC[C@@H]2COCCN2)nc1 ZINC000236162626 350730645 /nfs/dbraw/zinc/73/06/45/350730645.db2.gz HVHMVFKKXBFBMU-SNVBAGLBSA-N 0 1 218.260 0.354 10 30 BCEEMN C[C@@H]1CCSCCN1C/C(N)=N/O ZINC000307084080 351474164 /nfs/dbraw/zinc/47/41/64/351474164.db2.gz VSNLPKVBDPPDRF-SSDOTTSWSA-N 0 1 203.311 0.560 10 30 BCEEMN Cc1cc(C#N)nc(NC[C@H]2COCCN2)n1 ZINC000231944524 351476393 /nfs/dbraw/zinc/47/63/93/351476393.db2.gz ZSNWJRMPZAKIPZ-JTQLQIEISA-N 0 1 233.275 0.057 10 30 BCEEMN COC[C@@H](N)C(=O)N1Cc2cccc(C#N)c2C1 ZINC000405079831 351604892 /nfs/dbraw/zinc/60/48/92/351604892.db2.gz FFTGVBJCUXWAOF-GFCCVEGCSA-N 0 1 245.282 0.374 10 30 BCEEMN N#C[C@H]1CCCC[C@@H]1NCCN1C(=O)CCC1=O ZINC000405491158 352411945 /nfs/dbraw/zinc/41/19/45/352411945.db2.gz OMFAMOFPSLPZLZ-MNOVXSKESA-N 0 1 249.314 0.807 10 30 BCEEMN C[C@@H]1CCN(C/C(N)=N/O)CCS1 ZINC000307388298 352547955 /nfs/dbraw/zinc/54/79/55/352547955.db2.gz NZHIGXQWDGQZOA-SSDOTTSWSA-N 0 1 203.311 0.560 10 30 BCEEMN N#CCNC(=O)[C@H]1NCCc2ccccc21 ZINC000043595807 188295429 /nfs/dbraw/zinc/29/54/29/188295429.db2.gz WDSIRIXLEGJEHJ-NSHDSACASA-N 0 1 215.256 0.513 10 30 BCEEMN C#CCNC(=O)[C@H](C)NCc1ccc(C#N)cc1 ZINC000037749175 188325980 /nfs/dbraw/zinc/32/59/80/188325980.db2.gz BBTPFKCFOMTUTG-NSHDSACASA-N 0 1 241.294 0.786 10 30 BCEEMN C#CCNC(=O)[C@H](C)N[C@@H](CO)c1ccccc1 ZINC000063002815 353581734 /nfs/dbraw/zinc/58/17/34/353581734.db2.gz PLKQRIQKWNZVNK-AAEUAGOBSA-N 0 1 246.310 0.448 10 30 BCEEMN C#CCNC(=O)[C@@H](C)N[C@H](CO)c1ccccc1 ZINC000063002818 353581885 /nfs/dbraw/zinc/58/18/85/353581885.db2.gz PLKQRIQKWNZVNK-DGCLKSJQSA-N 0 1 246.310 0.448 10 30 BCEEMN N#CCOc1cccc(NC(=O)CN)c1 ZINC000037030439 181044307 /nfs/dbraw/zinc/04/43/07/181044307.db2.gz GZUQWQRGZNEQOA-UHFFFAOYSA-N 0 1 205.217 0.486 10 30 BCEEMN N#Cc1ccc(NCc2nn[nH]n2)cc1 ZINC000044931679 181124312 /nfs/dbraw/zinc/12/43/12/181124312.db2.gz UJSDFTIGRJUBEW-UHFFFAOYSA-N 0 1 200.205 0.683 10 30 BCEEMN N#Cc1ncccc1Cn1ccnc1CN ZINC000061659608 181170550 /nfs/dbraw/zinc/17/05/50/181170550.db2.gz ZFOAJIZGRTVBQI-UHFFFAOYSA-N 0 1 213.244 0.657 10 30 BCEEMN C#CCNC(=O)N1CCN2CCCC[C@@H]2C1 ZINC000105064562 355602247 /nfs/dbraw/zinc/60/22/47/355602247.db2.gz YWHBSOVRLBFARR-LLVKDONJSA-N 0 1 221.304 0.499 10 30 BCEEMN Cn1c(Br)c[nH+]c1/C=N/[O-] ZINC000584610022 358272691 /nfs/dbraw/zinc/27/26/91/358272691.db2.gz JTDVEVOPANULTB-FPYGCLRLSA-N 0 1 204.027 0.991 10 30 BCEEMN C#CCNC(=O)[C@H](C)N1CCN2CCCC[C@@H]2C1 ZINC000177762437 134299662 /nfs/dbraw/zinc/29/96/62/134299662.db2.gz YVIQQWDPHJBMIG-QWHCGFSZSA-N 0 1 249.358 0.294 10 30 BCEEMN C#CC[C@H](N)c1c(Br)nnn1C ZINC000306354625 359682246 /nfs/dbraw/zinc/68/22/46/359682246.db2.gz QYMGVFLZXSZZHZ-YFKPBYRVSA-N 0 1 229.081 0.601 10 30 BCEEMN O=C(C#CBr)NO[C@@H]1CCCCO1 ZINC000306550520 360420973 /nfs/dbraw/zinc/42/09/73/360420973.db2.gz HTYMQBPFGVQOST-MRVPVSSYSA-N 0 1 248.076 0.917 10 30 BCEEMN C[C@H]1CN(C[C@@]2(C=O)CCOC2)CCO1 ZINC000225190959 369094691 /nfs/dbraw/zinc/09/46/91/369094691.db2.gz OETWESKUMZZYLF-WDEREUQCSA-N 0 1 213.277 0.313 10 30 BCEEMN CS(=O)(=O)[C@H](C#N)[C@@H]1NC[C@@H]2CCC[C@@H]21 ZINC000229134207 372122679 /nfs/dbraw/zinc/12/26/79/372122679.db2.gz RWKQVLWZIRAIEI-AXTSPUMRSA-N 0 1 228.317 0.311 10 30 BCEEMN Cc1ccncc1NS(=O)(=O)CC#N ZINC000070959514 374235235 /nfs/dbraw/zinc/23/52/35/374235235.db2.gz OKFVAWAKTOMUSW-UHFFFAOYSA-N 0 1 211.246 0.655 10 30 BCEEMN O=C1C[C@@H](Cc2ccccc2)C(=O)N1O ZINC000136675256 182775554 /nfs/dbraw/zinc/77/55/54/182775554.db2.gz OEOCGLHNKJKVBF-SECBINFHSA-N 0 1 205.213 0.993 10 30 BCEEMN C[C@@H]1Nc2cc(C#N)ccc2NC(=O)[C@H]1N ZINC000097757586 384276174 /nfs/dbraw/zinc/27/61/74/384276174.db2.gz VDJBUVCNTOHFKX-WKEGUHRASA-N 0 1 216.244 0.638 10 30 BCEEMN N#Cc1ccc(N2CC[C@@H]3OCCN[C@H]3C2)nc1 ZINC000403972504 387627766 /nfs/dbraw/zinc/62/77/66/387627766.db2.gz CEGMEVHDDHMZDX-RYUDHWBXSA-N 0 1 244.298 0.520 10 30 BCEEMN C=C(C)CS(=O)(=O)N1CC[C@H](N(C)C)C1 ZINC000189587845 388639685 /nfs/dbraw/zinc/63/96/85/388639685.db2.gz NNDZULJVDOGFSA-JTQLQIEISA-N 0 1 232.349 0.528 10 30 BCEEMN C=CCCS(=O)(=O)N[C@@H]1CCN(CC)C1 ZINC000360218501 134199323 /nfs/dbraw/zinc/19/93/23/134199323.db2.gz FTTOQKPRZUZITE-SNVBAGLBSA-N 0 1 232.349 0.576 10 30 BCEEMN C#CCNC(=O)[C@H](C)N1CCN2CCCC[C@H]2C1 ZINC000248371601 135000108 /nfs/dbraw/zinc/00/01/08/135000108.db2.gz YVIQQWDPHJBMIG-STQMWFEESA-N 0 1 249.358 0.294 10 30 BCEEMN C#CCNC(=O)[C@@H](C)N1CCN2CCCC[C@H]2C1 ZINC000248371600 135000734 /nfs/dbraw/zinc/00/07/34/135000734.db2.gz YVIQQWDPHJBMIG-OLZOCXBDSA-N 0 1 249.358 0.294 10 30 BCEEMN CC[C@H](O)CN1CCN([C@@H](C)C#N)CC1 ZINC000070995422 135016837 /nfs/dbraw/zinc/01/68/37/135016837.db2.gz HUQGEQIYWYYQSI-QWRGUYRKSA-N 0 1 211.309 0.287 10 30 BCEEMN CC(C)N[C@H](C#N)CCN1CCC[N@@H+](C)CC1 ZINC000062369463 167136772 /nfs/dbraw/zinc/13/67/72/167136772.db2.gz UMGPMLBIZKLARW-ZDUSSCGKSA-N 0 1 238.379 0.904 10 30 BCEEMN C[C@@H]1CN(CCC/C(N)=N/O)CCO1 ZINC000019802549 176285635 /nfs/dbraw/zinc/28/56/35/176285635.db2.gz GEEVIVVTRCFFTA-MRVPVSSYSA-N 0 1 201.270 0.234 10 30 BCEEMN C#CCCOC(=O)C1CNC(=S)N=C1C ZINC000035016395 166149106 /nfs/dbraw/zinc/14/91/06/166149106.db2.gz FNLAOUDOPGSXNY-UHFFFAOYSA-N 0 1 224.285 0.305 10 30 BCEEMN C=CCN(C(=O)CNC(=O)CN)C1CCCC1 ZINC000037817710 166309374 /nfs/dbraw/zinc/30/93/74/166309374.db2.gz VLJPYOXJDHESPB-UHFFFAOYSA-N 0 1 239.319 0.019 10 30 BCEEMN CCOC(=O)C([C@@H]1CCCC(=O)C1)[N+](=O)[O-] ZINC000216635242 170256327 /nfs/dbraw/zinc/25/63/27/170256327.db2.gz FCQZCZJUXQLWPL-VXNVDRBHSA-N 0 1 229.232 0.954 10 30 BCEEMN C=CCCC(C)(C)NC(=O)[C@@H](N)COC ZINC000662954515 412353950 /nfs/dbraw/zinc/35/39/50/412353950.db2.gz VZZKNTZCJLEUHW-VIFPVBQESA-N 0 1 214.309 0.821 10 30 BCEEMN C[N@@H+]1[C@@H]2CC[C@H]1Cc1[n-]c(=O)c(C#N)cc12 ZINC000043404405 173206643 /nfs/dbraw/zinc/20/66/43/173206643.db2.gz HNSSKXFKMQUJPE-GZMMTYOYSA-N 0 1 215.256 0.938 10 30 BCEEMN CNC(=O)CCN[C@@H]1CCCC[C@@H]1C#N ZINC000054828114 173259956 /nfs/dbraw/zinc/25/99/56/173259956.db2.gz DEZFQPBKVNLKKQ-NXEZZACHSA-N 0 1 209.293 0.794 10 30 BCEEMN COCC[N@H+](CCC#N)[C@@H](C)C(=O)[O-] ZINC000070844673 174289121 /nfs/dbraw/zinc/28/91/21/174289121.db2.gz YGJWJVKUKRNNOE-QMMMGPOBSA-N 0 1 200.238 0.322 10 30 BCEEMN COCC[N@@H+](CCC#N)[C@@H](C)C(=O)[O-] ZINC000070844673 174289122 /nfs/dbraw/zinc/28/91/22/174289122.db2.gz YGJWJVKUKRNNOE-QMMMGPOBSA-N 0 1 200.238 0.322 10 30 BCEEMN COCC[N@H+](CCC#N)[C@H](C)C(=O)[O-] ZINC000070844677 174290047 /nfs/dbraw/zinc/29/00/47/174290047.db2.gz YGJWJVKUKRNNOE-MRVPVSSYSA-N 0 1 200.238 0.322 10 30 BCEEMN COCC[N@@H+](CCC#N)[C@H](C)C(=O)[O-] ZINC000070844677 174290048 /nfs/dbraw/zinc/29/00/48/174290048.db2.gz YGJWJVKUKRNNOE-MRVPVSSYSA-N 0 1 200.238 0.322 10 30 BCEEMN C[C@@H]1CN(CC/C(N)=N/O)C[C@@H](C)O1 ZINC000019427441 176284160 /nfs/dbraw/zinc/28/41/60/176284160.db2.gz YZECBNJJKGZJLE-HTQZYQBOSA-N 0 1 201.270 0.232 10 30 BCEEMN C[C@H](C#N)CNC(=O)[C@H](N)c1ccccc1 ZINC000054158025 176553807 /nfs/dbraw/zinc/55/38/07/176553807.db2.gz BKLNGTSVGCMLDC-MWLCHTKSSA-N 0 1 217.272 0.962 10 30 BCEEMN C[C@H](NCc1ccc(C#N)cc1)C(N)=O ZINC000035793510 176873617 /nfs/dbraw/zinc/87/36/17/176873617.db2.gz FXZMRFRPIWHGFD-QMMMGPOBSA-N 0 1 203.245 0.522 10 30 BCEEMN C=CCN1CCc2[nH]c(=S)[nH]c(=O)c2C1 ZINC000229006288 518871336 /nfs/dbraw/zinc/87/13/36/518871336.db2.gz BIRXUBSNVKUEDM-UHFFFAOYSA-N 0 1 223.301 0.977 10 30 BCEEMN CC[C@@H](O)CN1CCN(C(C)(C)C#N)CC1 ZINC000070995952 535813195 /nfs/dbraw/zinc/81/31/95/535813195.db2.gz UERLXFCDWVJCCC-LLVKDONJSA-N 0 1 225.336 0.677 10 30 BCEEMN CC1CC(C(=O)N[C@H]2CNC[C@H]2C#N)C1 ZINC000309489754 632418474 /nfs/dbraw/zinc/41/84/74/632418474.db2.gz HZAXPVRUFXNUHX-BMNUFHGDSA-N 0 1 207.277 0.260 10 30 BCEEMN N#CC1C(=O)NC(N)=C(C(N)=O)C12CCCCC2 ZINC000170622589 640906934 /nfs/dbraw/zinc/90/69/34/640906934.db2.gz FYXCCSVQSUXAPN-YUMQZZPRSA-N 0 1 248.286 0.285 10 30 BCEEMN CN1CC(C(=O)N[C@H]2CCC[C@H]2C#N)=NC1=O ZINC000708394930 712192583 /nfs/dbraw/zinc/19/25/83/712192583.db2.gz GHKNWJMFLSMBQN-YUMQZZPRSA-N 0 1 234.259 0.548 10 30 BCEEMN C#CCCS(=O)(=O)N[C@@H]1CC[N@H+](CC)C1 ZINC000710863096 712260244 /nfs/dbraw/zinc/26/02/44/712260244.db2.gz ZEHISIXNEPSCSY-SNVBAGLBSA-N 0 1 230.333 0.023 10 30 BCEEMN C#CCCS(=O)(=O)N[C@@H]1CCN(CC)C1 ZINC000710863096 712260245 /nfs/dbraw/zinc/26/02/45/712260245.db2.gz ZEHISIXNEPSCSY-SNVBAGLBSA-N 0 1 230.333 0.023 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@H+]1C[C@@H]2CSC[C@@H]2C1 ZINC000711572778 712310290 /nfs/dbraw/zinc/31/02/90/712310290.db2.gz JJVVGEZQZCVDAX-YIZRAAEISA-N 0 1 213.302 0.920 10 30 BCEEMN C#CC[C@@H](CO)NCc1c(C)nn(C)c1OC ZINC000717758502 712673683 /nfs/dbraw/zinc/67/36/83/712673683.db2.gz ACROUJMXQQDRMJ-JTQLQIEISA-N 0 1 237.303 0.211 10 30 BCEEMN CS(=O)(=O)[C@H](C#N)[C@@H]1NC[C@@H]2CCC[C@H]21 ZINC000299897770 343609042 /nfs/dbraw/zinc/60/90/42/343609042.db2.gz RWKQVLWZIRAIEI-SGIHWFKDSA-N 0 1 228.317 0.311 10 30 BCEEMN C=C[C@H](N)c1c(Br)nnn1C ZINC000307259910 343920084 /nfs/dbraw/zinc/92/00/84/343920084.db2.gz LEPKZNYHHIVVLM-BYPYZUCNSA-N 0 1 217.070 0.763 10 30 BCEEMN C[C@@H](NC(=O)C#CBr)c1nnc[nH]1 ZINC000307306999 343932411 /nfs/dbraw/zinc/93/24/11/343932411.db2.gz YJJLYDQFEHGKTL-RXMQYKEDSA-N 0 1 243.064 0.338 10 30 BCEEMN N#C[C@H]1CCC[C@@H]1NS(=O)(=O)c1ncc[nH]1 ZINC000381062620 344475204 /nfs/dbraw/zinc/47/52/04/344475204.db2.gz LRPYBNSVVXRVLP-SFYZADRCSA-N 0 1 240.288 0.380 10 30 BCEEMN N#Cc1ccc(NC[C@@H]2COCCN2)cc1 ZINC000221180276 344696423 /nfs/dbraw/zinc/69/64/23/344696423.db2.gz ZYWWURSEGVSHHP-GFCCVEGCSA-N 0 1 217.272 0.959 10 30 BCEEMN C[C@H](S)C(=O)N[C@@H]1CCCN(C)C1 ZINC000235560279 344938583 /nfs/dbraw/zinc/93/85/83/344938583.db2.gz DREXEQBGDOBCQT-JGVFFNPUSA-N 0 1 202.323 0.515 10 30 BCEEMN C=CCN(CCO)c1ncnc2[nH]cnc21 ZINC000158670016 345361510 /nfs/dbraw/zinc/36/15/10/345361510.db2.gz LTVGJJJTWIZODF-UHFFFAOYSA-N 0 1 219.248 0.338 10 30 BCEEMN COC[C@H](O)CN[C@@H]1CCCC[C@@H]1C#N ZINC000070590272 345788558 /nfs/dbraw/zinc/78/85/58/345788558.db2.gz YETMZOIMGJUQOK-GMTAPVOTSA-N 0 1 212.293 0.666 10 30 BCEEMN C(=Nc1n[nH]c2ncnn12)c1ccccn1 ZINC000006476941 537913531 /nfs/dbraw/zinc/91/35/31/537913531.db2.gz HBHWONSIGBYYJX-VZUCSPMQSA-N 0 1 213.204 0.598 10 30 BCEEMN C(=Nc1nnc2[nH]cnn12)c1ccccn1 ZINC000006476941 537913540 /nfs/dbraw/zinc/91/35/40/537913540.db2.gz HBHWONSIGBYYJX-VZUCSPMQSA-N 0 1 213.204 0.598 10 30 BCEEMN Cc1ccc(C#N)c(NC[C@@H]2COCCN2)n1 ZINC000235844490 345946563 /nfs/dbraw/zinc/94/65/63/345946563.db2.gz ZEKKFJJREMFFLK-LLVKDONJSA-N 0 1 232.287 0.662 10 30 BCEEMN N#Cc1ccnc(NC[C@@H]2COCCN2)c1 ZINC000236204453 346209869 /nfs/dbraw/zinc/20/98/69/346209869.db2.gz XPEBPKNNEYXZLL-SNVBAGLBSA-N 0 1 218.260 0.354 10 30 BCEEMN N#Cc1ccc(O)c(N2CCOCC2=O)c1 ZINC000725244216 537996164 /nfs/dbraw/zinc/99/61/64/537996164.db2.gz KRSRWKPRYMMTIR-UHFFFAOYSA-N 0 1 218.212 0.627 10 30 BCEEMN C=CCCSCCNC(=O)[C@H](N)COC ZINC000595940962 348410105 /nfs/dbraw/zinc/41/01/05/348410105.db2.gz XBCJFJHWMGDCEU-SECBINFHSA-N 0 1 232.349 0.386 10 30 BCEEMN CC#CCN[C@@H]1CCS(=O)(=O)[C@@H]1C ZINC000307058583 351458232 /nfs/dbraw/zinc/45/82/32/351458232.db2.gz BPNMXZLEDZHOOP-RKDXNWHRSA-N 0 1 201.291 0.175 10 30 BCEEMN C=C(Cl)CNC[C@H]1CCS(=O)(=O)C1 ZINC000038083961 187592378 /nfs/dbraw/zinc/59/23/78/187592378.db2.gz AOJHIHNTPCIGLW-MRVPVSSYSA-N 0 1 223.725 0.763 10 30 BCEEMN COC(=O)c1ccc(C#N)c2c1CNCC2 ZINC000536951283 323955882 /nfs/dbraw/zinc/95/58/82/323955882.db2.gz RMNYNBRLKATTPH-UHFFFAOYSA-N 0 1 216.240 0.991 10 30 BCEEMN C#CCN1CCC([N@@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000038042606 188007370 /nfs/dbraw/zinc/00/73/70/188007370.db2.gz FYBDKJLNPRPKJV-GFCCVEGCSA-N 0 1 236.315 0.633 10 30 BCEEMN C#CCNCc1cc(=O)n2ccccc2n1 ZINC000048694866 188045795 /nfs/dbraw/zinc/04/57/95/188045795.db2.gz SYWYQWKNZAOJBK-UHFFFAOYSA-N 0 1 213.240 0.417 10 30 BCEEMN N#CCCNC(=O)CNCc1ccccc1 ZINC000020038344 188282057 /nfs/dbraw/zinc/28/20/57/188282057.db2.gz GBDCFJJMMUIAPN-UHFFFAOYSA-N 0 1 217.272 0.806 10 30 BCEEMN N#CCCN(C(=O)CN)c1ccccc1 ZINC000019833569 188350836 /nfs/dbraw/zinc/35/08/36/188350836.db2.gz LAHVXCIBWHUQSF-UHFFFAOYSA-N 0 1 203.245 0.892 10 30 BCEEMN N#C[C@@H]1CCCCC[C@@H]1N(CCO)CCO ZINC000040750644 181058790 /nfs/dbraw/zinc/05/87/90/181058790.db2.gz WHMFNHATTPMFNL-RYUDHWBXSA-N 0 1 226.320 0.745 10 30 BCEEMN N#CC1N=CC=C([N+](=O)[O-])[C@H]1OC1CC1 ZINC000095735698 181061727 /nfs/dbraw/zinc/06/17/27/181061727.db2.gz WOWWMZRITXADCY-CBAPKCEASA-N 0 1 207.189 0.671 10 30 BCEEMN N#CC1N=CC=C([N+](=O)[O-])[C@H]1OC1CC1 ZINC000095735702 181070836 /nfs/dbraw/zinc/07/08/36/181070836.db2.gz WOWWMZRITXADCY-APPZFPTMSA-N 0 1 207.189 0.671 10 30 BCEEMN N#Cc1ccccc1NC(=O)C[NH2+]CC(=O)[O-] ZINC000035385573 181147873 /nfs/dbraw/zinc/14/78/73/181147873.db2.gz DAFWOPGWSLMLOS-UHFFFAOYSA-N 0 1 233.227 0.171 10 30 BCEEMN C[C@H]1CC(=NOCC(=O)[O-])CC[N@H+]1C ZINC000252514406 363517249 /nfs/dbraw/zinc/51/72/49/363517249.db2.gz LIMOJZVXDBZPEN-ZETCQYMHSA-N 0 1 200.238 0.558 10 30 BCEEMN C=C(C)CS(=O)(=O)Nc1cnoc1 ZINC000306480446 360120599 /nfs/dbraw/zinc/12/05/99/360120599.db2.gz CIQRZRWNXKZXBK-UHFFFAOYSA-N 0 1 202.235 0.992 10 30 BCEEMN NN=C(N)SCC1CCC(O)CC1 ZINC000306554914 360427844 /nfs/dbraw/zinc/42/78/44/360427844.db2.gz CKWFTRLLDLTDNS-UHFFFAOYSA-N 0 1 203.311 0.459 10 30 BCEEMN N=C(N)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000012727800 181322671 /nfs/dbraw/zinc/32/26/71/181322671.db2.gz AVQVQPZTILIIJJ-QCDXTXTGSA-N 0 1 241.638 0.856 10 30 BCEEMN N=C(N)Nc1nccc(NCc2ccccc2)n1 ZINC000039290254 181323782 /nfs/dbraw/zinc/32/37/82/181323782.db2.gz AOPRHNLGZTYGET-UHFFFAOYSA-N 0 1 242.286 0.994 10 30 BCEEMN CCOC(=O)c1nc2ccc(C#N)cc2c(=O)[nH]1 ZINC000114404420 368938594 /nfs/dbraw/zinc/93/85/94/368938594.db2.gz RJFMPBYVOZUSGR-UHFFFAOYSA-N 0 1 243.222 0.971 10 30 BCEEMN C=CCCC(=O)N1CC[C@H]2OCCN[C@@H]2C1 ZINC000404101796 369419904 /nfs/dbraw/zinc/41/99/04/369419904.db2.gz ZSICDJKGSIAWBY-GHMZBOCLSA-N 0 1 224.304 0.542 10 30 BCEEMN Cc1ccc([C@H](N[NH+]=C(N)N)[P@H](=O)[O-])cc1 ZINC000004285391 372194662 /nfs/dbraw/zinc/19/46/62/372194662.db2.gz SNZCQHCDDUOMCH-MRVPVSSYSA-N 0 1 242.219 0.239 10 30 BCEEMN C#CC(C)(C)N[C@H]1CCS(=O)(=O)C1 ZINC000069625707 373547618 /nfs/dbraw/zinc/54/76/18/373547618.db2.gz XKYITKAHYHJRNS-QMMMGPOBSA-N 0 1 201.291 0.175 10 30 BCEEMN Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H](C)[NH3+])cc1 ZINC000042854239 384246894 /nfs/dbraw/zinc/24/68/94/384246894.db2.gz YVNOGHWIGCXOKP-QMMMGPOBSA-N 0 1 242.300 0.987 10 30 BCEEMN C[C@@H]1C[N@H+](Cc2ccccc2)CCN1/C(N)=[NH+]/O ZINC000307139980 385937985 /nfs/dbraw/zinc/93/79/85/385937985.db2.gz AVPVFHDRQVXKBW-LLVKDONJSA-N 0 1 248.330 0.897 10 30 BCEEMN C=C(C)CS(=O)(=O)N[C@@H]1CCCN(CC)C1 ZINC000189420184 385997053 /nfs/dbraw/zinc/99/70/53/385997053.db2.gz BVLRZZGZJZWRKM-LLVKDONJSA-N 0 1 246.376 0.966 10 30 BCEEMN C=CCOC(=O)C1CNC(=S)N=C1C ZINC000035016157 387128631 /nfs/dbraw/zinc/12/86/31/387128631.db2.gz GXZVLQIZCBSXTL-UHFFFAOYSA-N 0 1 212.274 0.467 10 30 BCEEMN CS(=O)(=O)OCc1n[nH]c2c1CCC2 ZINC000575589330 387186683 /nfs/dbraw/zinc/18/66/83/387186683.db2.gz RNUUWLCFOZFTPP-UHFFFAOYSA-N 0 1 216.262 0.375 10 30 BCEEMN N#C[C@@H]1CCC[C@H]1NCCN1C(=O)CCC1=O ZINC000342794177 388499253 /nfs/dbraw/zinc/49/92/53/388499253.db2.gz JYDIEHUKQQHWSX-VHSXEESVSA-N 0 1 235.287 0.417 10 30 BCEEMN N#Cc1ccncc1N1CC[C@H]2OCCN[C@H]2C1 ZINC000403994242 388632716 /nfs/dbraw/zinc/63/27/16/388632716.db2.gz KMBINHJUJBWQGZ-WCQYABFASA-N 0 1 244.298 0.520 10 30 BCEEMN CN1CCN(c2ccc(/C(N)=N/O)cc2)CC1 ZINC000019865649 132327873 /nfs/dbraw/zinc/32/78/73/132327873.db2.gz YZUUIMWRAAHMOJ-UHFFFAOYSA-N 0 1 234.303 0.533 10 30 BCEEMN N[C@H]1Cc2c(Cl)cccc2N(O)C1=O ZINC000039188730 132350495 /nfs/dbraw/zinc/35/04/95/132350495.db2.gz GWPBRSYWMWWJNP-ZETCQYMHSA-N 0 1 212.636 0.946 10 30 BCEEMN N#Cc1csc(CN[C@@H]2CCCNC2=O)c1 ZINC000086500250 135087415 /nfs/dbraw/zinc/08/74/15/135087415.db2.gz HYNIGXULLVUPLD-SNVBAGLBSA-N 0 1 235.312 0.988 10 30 BCEEMN C#CCNC(=O)[C@@H](C)NCc1ccnc(OC)c1 ZINC000062070363 166183074 /nfs/dbraw/zinc/18/30/74/166183074.db2.gz JGEXVZQEVTUQFN-SNVBAGLBSA-N 0 1 247.298 0.318 10 30 BCEEMN CC(C)NC(=O)CNC1=NCCCS1 ZINC000036781969 167036859 /nfs/dbraw/zinc/03/68/59/167036859.db2.gz FNDUXJCCADZCMC-UHFFFAOYSA-N 0 1 215.322 0.594 10 30 BCEEMN CC(C)[C@@H](C#N)C(=O)N1CCCN(C)CC1 ZINC000044813475 167340243 /nfs/dbraw/zinc/34/02/43/167340243.db2.gz GAZSTFBOVXHYPF-LLVKDONJSA-N 0 1 223.320 0.946 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H]2COC[C@@H]2C1 ZINC000659802765 411459408 /nfs/dbraw/zinc/45/94/08/411459408.db2.gz VADLGRTXMYUZES-KXUCPTDWSA-N 0 1 211.261 0.594 10 30 BCEEMN CCN1CC[C@@H](NC(=O)c2ccc(C#N)o2)C1 ZINC000334576741 170011373 /nfs/dbraw/zinc/01/13/73/170011373.db2.gz CVEOHCMFFHADFR-SECBINFHSA-N 0 1 233.271 0.975 10 30 BCEEMN CCOC(=O)[C@@H](C#N)c1cc(N)ccn1 ZINC000091369024 170244264 /nfs/dbraw/zinc/24/42/64/170244264.db2.gz UBYNRMXNGWYLNV-QMMMGPOBSA-N 0 1 205.217 0.834 10 30 BCEEMN CCOCCCN1CCN([C@H](C)C#N)CC1 ZINC000049820215 170373101 /nfs/dbraw/zinc/37/31/01/170373101.db2.gz PUHIWHOAQLBIGO-GFCCVEGCSA-N 0 1 225.336 0.943 10 30 BCEEMN CCOCCCN1CCN([C@@H](C)C#N)CC1 ZINC000049820214 170373281 /nfs/dbraw/zinc/37/32/81/170373281.db2.gz PUHIWHOAQLBIGO-LBPRGKRZSA-N 0 1 225.336 0.943 10 30 BCEEMN N#Cc1cnc(N)cc1O[C@@H]1CN2CCC1CC2 ZINC000584633006 411973935 /nfs/dbraw/zinc/97/39/35/411973935.db2.gz QUMVMVOEYFDDJD-GFCCVEGCSA-N 0 1 244.298 1.008 10 30 BCEEMN CN1CCO[C@@H]2CN(c3cccc(C#N)n3)C[C@@H]21 ZINC000377983792 173104843 /nfs/dbraw/zinc/10/48/43/173104843.db2.gz IULCJMRLAGUISP-NWDGAFQWSA-N 0 1 244.298 0.472 10 30 BCEEMN C[C@H](CNS(=O)(=O)CC#N)N1CCCCC1 ZINC000045008871 176682195 /nfs/dbraw/zinc/68/21/95/176682195.db2.gz UBJHTQXUQOVGFW-SNVBAGLBSA-N 0 1 245.348 0.304 10 30 BCEEMN C=CCCS(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000120310751 534785097 /nfs/dbraw/zinc/78/50/97/534785097.db2.gz SEVDLZRHJVUOKD-SNVBAGLBSA-N 0 1 232.349 0.528 10 30 BCEEMN N#Cc1ccc(NCc2nn[nH]n2)cn1 ZINC000122638970 589611576 /nfs/dbraw/zinc/61/15/76/589611576.db2.gz MTWTWECFAAJUMH-UHFFFAOYSA-N 0 1 201.193 0.078 10 30 BCEEMN C#CCNC(=O)CCN[C@@H]1CCC[C@@H]1C#N ZINC000309611935 632582204 /nfs/dbraw/zinc/58/22/04/632582204.db2.gz ZRJOCWZQAQSGPA-GHMZBOCLSA-N 0 1 219.288 0.408 10 30 BCEEMN C[C@H]1CN(C[C@H](O)CC#N)CCS1 ZINC000307492828 635989147 /nfs/dbraw/zinc/98/91/47/635989147.db2.gz ZKDSEWUHHKECHJ-DTWKUNHWSA-N 0 1 200.307 0.698 10 30 BCEEMN N#C[C@@H]1CCC[C@@H]1NC[C@@H]1COCCO1 ZINC000054825948 640413216 /nfs/dbraw/zinc/41/32/16/640413216.db2.gz SNJPXEZGJSGLFD-AXFHLTTASA-N 0 1 210.277 0.684 10 30 BCEEMN CC[C@H](C#N)C(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000720474088 712845434 /nfs/dbraw/zinc/84/54/34/712845434.db2.gz UJVOZNMORSFEGE-SFYZADRCSA-N 0 1 234.263 0.413 10 30 BCEEMN C=CC[C@H](CO)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685955715 538901823 /nfs/dbraw/zinc/90/18/23/538901823.db2.gz PJMRYINQKKYUQC-ZCFIWIBFSA-N 0 1 209.192 0.233 10 30 BCEEMN N#CCCNC(=O)CNCc1ccc(C#N)cc1 ZINC000037749201 187259703 /nfs/dbraw/zinc/25/97/03/187259703.db2.gz AQQHIMCGINXILC-UHFFFAOYSA-N 0 1 242.282 0.678 10 30 BCEEMN C#CC[NH2+][C@@](C)(C(=O)[O-])c1ccncc1 ZINC000041731118 166191162 /nfs/dbraw/zinc/19/11/62/166191162.db2.gz JZXFDVFKJIZAFS-LLVKDONJSA-N 0 1 204.229 0.604 10 30 BCEEMN N#C[C@H]1CCCC[C@@H]1NCCn1cncn1 ZINC000381124043 344478421 /nfs/dbraw/zinc/47/84/21/344478421.db2.gz FUQLRCOAZNKMRK-MNOVXSKESA-N 0 1 219.292 0.950 10 30 BCEEMN C[C@@H](S)C(=O)N(C)[C@H]1CCCN(C)C1 ZINC000235254962 344861155 /nfs/dbraw/zinc/86/11/55/344861155.db2.gz IECQRENIRAABQA-BDAKNGLRSA-N 0 1 216.350 0.857 10 30 BCEEMN CC(=O)NCCN[C@H]1CCCC[C@H]1C#N ZINC000054825240 187318526 /nfs/dbraw/zinc/31/85/26/187318526.db2.gz CVCCQPROOVBXPH-QWRGUYRKSA-N 0 1 209.293 0.794 10 30 BCEEMN CS(=O)(=O)[C@H](C#N)[C@@H]1NC[C@H]2CCC[C@H]12 ZINC000299897771 349277446 /nfs/dbraw/zinc/27/74/46/349277446.db2.gz RWKQVLWZIRAIEI-UTINFBMNSA-N 0 1 228.317 0.311 10 30 BCEEMN C[C@@H](CN1CCO[C@@H](C)C1)/C(N)=N/O ZINC000221892989 349345397 /nfs/dbraw/zinc/34/53/97/349345397.db2.gz AILAWVINJRIMDZ-YUMQZZPRSA-N 0 1 201.270 0.090 10 30 BCEEMN C[C@H]1CCSCCN1C/C(N)=N/O ZINC000307084081 351474490 /nfs/dbraw/zinc/47/44/90/351474490.db2.gz VSNLPKVBDPPDRF-ZETCQYMHSA-N 0 1 203.311 0.560 10 30 BCEEMN C=CC[C@H]1CCN(C(=O)[C@@H](N)COC)C1 ZINC000638473083 352282512 /nfs/dbraw/zinc/28/25/12/352282512.db2.gz ZNBVDBFMVUIDFR-UWVGGRQHSA-N 0 1 212.293 0.385 10 30 BCEEMN C=C(Cl)CN1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061146437 188012499 /nfs/dbraw/zinc/01/24/99/188012499.db2.gz MKDNAKYFVFEVOZ-UHFFFAOYSA-N 0 1 232.711 0.831 10 30 BCEEMN C=CCNC(=O)C[N@@H+]1CC[C@@](CC)(C(=O)[O-])C1 ZINC000062937456 166367932 /nfs/dbraw/zinc/36/79/32/166367932.db2.gz PDTSLKZQHDIMRJ-GFCCVEGCSA-N 0 1 240.303 0.475 10 30 BCEEMN COc1ccc(CNCC(=O)NCCC#N)cc1 ZINC000020045961 188282082 /nfs/dbraw/zinc/28/20/82/188282082.db2.gz QPHSZVNUKGLQBX-UHFFFAOYSA-N 0 1 247.298 0.815 10 30 BCEEMN N#CCNC(=O)CNCc1cccc(C#N)c1 ZINC000037749390 188288250 /nfs/dbraw/zinc/28/82/50/188288250.db2.gz WMNZFGQKTYTFAX-UHFFFAOYSA-N 0 1 228.255 0.288 10 30 BCEEMN N#Cc1cccc(CNC(=O)c2[nH]ncc2N)c1 ZINC000062811054 188303640 /nfs/dbraw/zinc/30/36/40/188303640.db2.gz ZDSRULNYFITUJQ-UHFFFAOYSA-N 0 1 241.254 0.794 10 30 BCEEMN CC(=O)NCCN[C@H]1CCCC[C@@H]1C#N ZINC000054825238 188355087 /nfs/dbraw/zinc/35/50/87/188355087.db2.gz CVCCQPROOVBXPH-MNOVXSKESA-N 0 1 209.293 0.794 10 30 BCEEMN N#C[C@@H]1CCC[C@H]1NCCN1CCOCC1 ZINC000054824144 181060104 /nfs/dbraw/zinc/06/01/04/181060104.db2.gz HOKQLAWIZMOROQ-NWDGAFQWSA-N 0 1 223.320 0.600 10 30 BCEEMN N#C[C@@H]1CCC[C@H]1N1CCC(C(N)=O)CC1 ZINC000037146138 181060187 /nfs/dbraw/zinc/06/01/87/181060187.db2.gz OOYUURPQOMYYNQ-WDEREUQCSA-N 0 1 221.304 0.876 10 30 BCEEMN N#C[C@H]1CCC[C@H]1N1CCC(C(N)=O)CC1 ZINC000037146137 181068689 /nfs/dbraw/zinc/06/86/89/181068689.db2.gz OOYUURPQOMYYNQ-GHMZBOCLSA-N 0 1 221.304 0.876 10 30 BCEEMN N#C[C@H]1CCC[C@H]1NCCN1CCOCC1 ZINC000054824143 181069830 /nfs/dbraw/zinc/06/98/30/181069830.db2.gz HOKQLAWIZMOROQ-VXGBXAGGSA-N 0 1 223.320 0.600 10 30 BCEEMN N#Cc1ccc(NCc2nn[nH]n2)c(N)c1 ZINC000044925788 181124279 /nfs/dbraw/zinc/12/42/79/181124279.db2.gz PLUFLAUDBUSCHC-UHFFFAOYSA-N 0 1 215.220 0.266 10 30 BCEEMN N#Cc1ccc(NCc2nn[nH]n2)c(F)c1 ZINC000044931623 181124576 /nfs/dbraw/zinc/12/45/76/181124576.db2.gz ALKXWOOPFHULRP-UHFFFAOYSA-N 0 1 218.195 0.823 10 30 BCEEMN N#Cc1ccsc1NC(=O)[C@@H]1CNCCO1 ZINC000043800963 181161223 /nfs/dbraw/zinc/16/12/23/181161223.db2.gz PIQZSSZOVXDXAE-QMMMGPOBSA-N 0 1 237.284 0.547 10 30 BCEEMN C=CCCC(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000174355017 357384197 /nfs/dbraw/zinc/38/41/97/357384197.db2.gz CTIVHLMIXRYGRA-VXGBXAGGSA-N 0 1 240.347 0.866 10 30 BCEEMN C#CCN1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000173668749 134275745 /nfs/dbraw/zinc/27/57/45/134275745.db2.gz LCHQXBLOVDVYDG-VIFPVBQESA-N 0 1 206.249 0.120 10 30 BCEEMN O[C@]1(C(F)(F)F)CCN(CCS)C1 ZINC000306256422 359471509 /nfs/dbraw/zinc/47/15/09/359471509.db2.gz PQZRGWKKGWNQLF-ZCFIWIBFSA-N 0 1 215.240 0.915 10 30 BCEEMN NC1=C(Br)C(=O)c2nc[nH]c2C1=O ZINC000026580278 181336892 /nfs/dbraw/zinc/33/68/92/181336892.db2.gz DSKFUKWTMSFENJ-UHFFFAOYSA-N 0 1 242.032 0.354 10 30 BCEEMN NC1=C(Br)C(=O)c2[nH]cnc2C1=O ZINC000026580278 181336893 /nfs/dbraw/zinc/33/68/93/181336893.db2.gz DSKFUKWTMSFENJ-UHFFFAOYSA-N 0 1 242.032 0.354 10 30 BCEEMN CCN(CCCNCCC#N)S(C)(=O)=O ZINC000038035789 169829365 /nfs/dbraw/zinc/82/93/65/169829365.db2.gz VRAYKNXOUFJGLA-UHFFFAOYSA-N 0 1 233.337 0.161 10 30 BCEEMN N#C[C@H]1CCCC[C@@H]1NCCOCCO ZINC000054829735 369101386 /nfs/dbraw/zinc/10/13/86/369101386.db2.gz XPRDILBEKCPPSE-MNOVXSKESA-N 0 1 212.293 0.667 10 30 BCEEMN CCO[C@@H]1C[C@](N)(C(=O)NO)C1(C)C ZINC000162532050 371708508 /nfs/dbraw/zinc/70/85/08/371708508.db2.gz SZOFOPJAGFDBEB-MUWHJKNJSA-N 0 1 202.254 0.024 10 30 BCEEMN N/C(=N\O)NC[C@@H]1CSCCS1 ZINC000229647526 372178247 /nfs/dbraw/zinc/17/82/47/372178247.db2.gz DYBOJFRBVXNHRS-RXMQYKEDSA-N 0 1 207.324 0.129 10 30 BCEEMN C#CC(C)(C)N[C@@H]1CCS(=O)(=O)C1 ZINC000069625704 373547501 /nfs/dbraw/zinc/54/75/01/373547501.db2.gz XKYITKAHYHJRNS-MRVPVSSYSA-N 0 1 201.291 0.175 10 30 BCEEMN C=CCCC(=O)N1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000246617138 374281837 /nfs/dbraw/zinc/28/18/37/374281837.db2.gz CTIVHLMIXRYGRA-RYUDHWBXSA-N 0 1 240.347 0.866 10 30 BCEEMN CCOCCN1CCN(CC#N)C[C@H]1CC ZINC000105838012 384805771 /nfs/dbraw/zinc/80/57/71/384805771.db2.gz GDDJRBYESZYPRB-GFCCVEGCSA-N 0 1 225.336 0.943 10 30 BCEEMN C=CCOC[C@@H](N)C(=O)NCc1ccccc1 ZINC000095563952 386523497 /nfs/dbraw/zinc/52/34/97/386523497.db2.gz QDLVXLMRXXHQBY-GFCCVEGCSA-N 0 1 234.299 0.833 10 30 BCEEMN C#CCCC(=O)[C@@H]1CN2CCC[C@H]2CO1 ZINC000252545410 388612577 /nfs/dbraw/zinc/61/25/77/388612577.db2.gz JICYIEOYTMAXAZ-JQWIXIFHSA-N 0 1 207.273 0.832 10 30 BCEEMN C#CCCC(=O)[C@H]1CN2CCC[C@H]2CO1 ZINC000252545409 388612618 /nfs/dbraw/zinc/61/26/18/388612618.db2.gz JICYIEOYTMAXAZ-CMPLNLGQSA-N 0 1 207.273 0.832 10 30 BCEEMN COc1cccc2c1C[C@H](N)C(=O)N2O ZINC000084653353 132311404 /nfs/dbraw/zinc/31/14/04/132311404.db2.gz PJCDQRSYTXZUTI-ZETCQYMHSA-N 0 1 208.217 0.301 10 30 BCEEMN ON=C1CCN(c2ncnc3[nH]cnc32)CC1 ZINC000019422926 132324968 /nfs/dbraw/zinc/32/49/68/132324968.db2.gz IBXMBHMYBZEGML-UHFFFAOYSA-N 0 1 232.247 0.783 10 30 BCEEMN N[C@H]1Cc2ccc(Cl)cc2N(O)C1=O ZINC000031439491 132334762 /nfs/dbraw/zinc/33/47/62/132334762.db2.gz UAIVPPAGWHXQPR-ZETCQYMHSA-N 0 1 212.636 0.946 10 30 BCEEMN C=CCCS(=O)(=O)N1CCN2CCC[C@@H]2C1 ZINC000178337108 134306238 /nfs/dbraw/zinc/30/62/38/134306238.db2.gz JMTYSVHGJUDNGN-LLVKDONJSA-N 0 1 244.360 0.672 10 30 BCEEMN CC#CCN1C[C@@H](C(N)=O)[C@H](C(F)(F)F)C1 ZINC000299743800 398122347 /nfs/dbraw/zinc/12/23/47/398122347.db2.gz MIHFSWNXUVSNOT-HTQZYQBOSA-N 0 1 234.221 0.605 10 30 BCEEMN C#CCNC(=O)[C@@H](C)N[C@H](C)c1ccncc1 ZINC000035693325 166182614 /nfs/dbraw/zinc/18/26/14/166182614.db2.gz HITRTWVQKNQTKK-GHMZBOCLSA-N 0 1 231.299 0.870 10 30 BCEEMN C=CCN(C)C(=O)[C@H](NC)c1cnn(C)c1 ZINC000262345067 166321395 /nfs/dbraw/zinc/32/13/95/166321395.db2.gz IKNVKFARHRYMBM-SNVBAGLBSA-N 0 1 222.292 0.325 10 30 BCEEMN C=CC[N@@H+]1C[C@H](C(=O)[O-])C2(C1)CCOCC2 ZINC000008698640 166361831 /nfs/dbraw/zinc/36/18/31/166361831.db2.gz LCFJTGWMLWUOFC-SNVBAGLBSA-N 0 1 225.288 0.986 10 30 BCEEMN C=CCNC1=N[C@@H]2CS(=O)(=O)C[C@@H]2S1 ZINC000067335377 166396617 /nfs/dbraw/zinc/39/66/17/166396617.db2.gz XDBZARBOKLGVLA-RQJHMYQMSA-N 0 1 232.330 0.030 10 30 BCEEMN CCN[C@@H](C#N)CCN(CCOC)CCOC ZINC000062437520 170137685 /nfs/dbraw/zinc/13/76/85/170137685.db2.gz JMDDCNPEEXVVFK-GFCCVEGCSA-N 0 1 243.351 0.473 10 30 BCEEMN CCN[C@@](C)(C#N)CCN1CC[N@@H+](C)[C@H](C)C1 ZINC000104131176 170154834 /nfs/dbraw/zinc/15/48/34/170154834.db2.gz YZNAOCWZYCWLIS-CHWSQXEVSA-N 0 1 238.379 0.904 10 30 BCEEMN CCN[C@](C)(C#N)CCN1CC[N@@H+](C)[C@H](C)C1 ZINC000104131174 170169821 /nfs/dbraw/zinc/16/98/21/170169821.db2.gz YZNAOCWZYCWLIS-OLZOCXBDSA-N 0 1 238.379 0.904 10 30 BCEEMN CN1CC[C@@H](Oc2cc(N)ncc2C#N)C1 ZINC000584633212 411895161 /nfs/dbraw/zinc/89/51/61/411895161.db2.gz WEXAADVAVBAXPC-SECBINFHSA-N 0 1 218.260 0.618 10 30 BCEEMN CCn1cc(CN(C)[C@@H](C)C/C(N)=N/O)cn1 ZINC000063089720 172161679 /nfs/dbraw/zinc/16/16/79/172161679.db2.gz HDCKROUBDPLEMN-VIFPVBQESA-N 0 1 239.323 0.860 10 30 BCEEMN CN(C)C(=O)CNC1=NCCCS1 ZINC000037225649 172354778 /nfs/dbraw/zinc/35/47/78/172354778.db2.gz ZWBCFCQDDLOBQU-UHFFFAOYSA-N 0 1 201.295 0.157 10 30 BCEEMN CNC(=O)CCN[C@@H]1CCCC[C@H]1C#N ZINC000054828121 173260537 /nfs/dbraw/zinc/26/05/37/173260537.db2.gz DEZFQPBKVNLKKQ-VHSXEESVSA-N 0 1 209.293 0.794 10 30 BCEEMN COc1ccc(C(=O)N2CCNCC2)cc1C#N ZINC000049475061 175057091 /nfs/dbraw/zinc/05/70/91/175057091.db2.gz QCTZMPDHRWENLZ-UHFFFAOYSA-N 0 1 245.282 0.612 10 30 BCEEMN C[C@@H]1CN(c2[nH]nc(N)c2C#N)C[C@@H](C)O1 ZINC000022165079 176317423 /nfs/dbraw/zinc/31/74/23/176317423.db2.gz AGYKGCLVWJLLHM-RNFRBKRXSA-N 0 1 221.264 0.477 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@H](COCC)C1 ZINC000652435224 487950603 /nfs/dbraw/zinc/95/06/03/487950603.db2.gz VSEHGGDCENJYQG-UWVGGRQHSA-N 0 1 213.277 0.984 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@@H+](C)C[C@H]1CCCOC1 ZINC000301011054 487567936 /nfs/dbraw/zinc/56/79/36/487567936.db2.gz GENCASPFIXLZFY-ZJUUUORDSA-N 0 1 213.277 0.984 10 30 BCEEMN C=CCCS(=O)(=O)N1CC[C@H](N(C)C)C1 ZINC000120310877 534785692 /nfs/dbraw/zinc/78/56/92/534785692.db2.gz SEVDLZRHJVUOKD-JTQLQIEISA-N 0 1 232.349 0.528 10 30 BCEEMN C=CCN1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000173681596 534849236 /nfs/dbraw/zinc/84/92/36/534849236.db2.gz DTUNRDMZAKNDER-VIFPVBQESA-N 0 1 208.265 0.672 10 30 BCEEMN C=C(C)CS(=O)(=O)N[C@H]1CCCN(CC)C1 ZINC000189420161 526687976 /nfs/dbraw/zinc/68/79/76/526687976.db2.gz BVLRZZGZJZWRKM-NSHDSACASA-N 0 1 246.376 0.966 10 30 BCEEMN C=C(Cl)C[NH2+]Cc1cc(C(=O)[O-])nn1C ZINC000757180006 582553575 /nfs/dbraw/zinc/55/35/75/582553575.db2.gz QNKDSPXFXBWJLN-UHFFFAOYSA-N 0 1 229.667 0.960 10 30 BCEEMN CNC(=O)C(C#N)C(=O)[C@@H]1C[C@@H]1C1CC1 ZINC000176098094 631512246 /nfs/dbraw/zinc/51/22/46/631512246.db2.gz OZRVLAREHWCMRS-IWSPIJDZSA-N 0 1 206.245 0.487 10 30 BCEEMN N#C[C@@H]1CCC[C@H]1NC[C@@H]1COCCO1 ZINC000054825946 640413337 /nfs/dbraw/zinc/41/33/37/640413337.db2.gz SNJPXEZGJSGLFD-HBNTYKKESA-N 0 1 210.277 0.684 10 30 BCEEMN N#CC1C(=O)NC(N)=C(C(N)=O)C12CCCCC2 ZINC000170622588 640906454 /nfs/dbraw/zinc/90/64/54/640906454.db2.gz FYXCCSVQSUXAPN-SFYZADRCSA-N 0 1 248.286 0.285 10 30 BCEEMN C[C@@H]1CC[C@@H](C(=O)C(C#N)C(=O)NC2CC2)O1 ZINC000248110601 644664199 /nfs/dbraw/zinc/66/41/99/644664199.db2.gz CAOBIFIGBKHPMX-JEZHCXPESA-N 0 1 236.271 0.541 10 30 BCEEMN CN1CC(C(=O)N[C@@H]2CCC[C@@H]2C#N)=NC1=O ZINC000708394923 712192580 /nfs/dbraw/zinc/19/25/80/712192580.db2.gz GHKNWJMFLSMBQN-HTQZYQBOSA-N 0 1 234.259 0.548 10 30 BCEEMN COCC#CCN1CCC[C@@H](C(=O)OC)C1 ZINC000611194809 712345423 /nfs/dbraw/zinc/34/54/23/712345423.db2.gz QDUMIWWLJFOUOJ-LLVKDONJSA-N 0 1 225.288 0.521 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1C[C@H]2CN(C)C[C@@]2(C)C1 ZINC000702267718 712043941 /nfs/dbraw/zinc/04/39/41/712043941.db2.gz ZMQLWBAUYQTWRJ-FOGDFJRCSA-N 0 1 224.304 0.509 10 30 BCEEMN C=CCNC(=O)[C@@H](C)N1CCC[C@H](C(C)=O)C1 ZINC000111689886 712688512 /nfs/dbraw/zinc/68/85/12/712688512.db2.gz UCSHJFSMZWNECC-PWSUYJOCSA-N 0 1 238.331 0.978 10 30 BCEEMN C=CCNC(=O)[C@H](C)N1CCC[C@H](C(C)=O)C1 ZINC000111689883 712688550 /nfs/dbraw/zinc/68/85/50/712688550.db2.gz UCSHJFSMZWNECC-JQWIXIFHSA-N 0 1 238.331 0.978 10 30 BCEEMN C[C@H](S)C(=O)N(C)[C@@H]1CCN(C)C1 ZINC000306798640 398202545 /nfs/dbraw/zinc/20/25/45/398202545.db2.gz MDFFUPJEJVYLPU-JGVFFNPUSA-N 0 1 202.323 0.467 10 30 BCEEMN C#C[C@H](CC)NC(=O)[C@H]1CSCCN1 ZINC000229984720 342861058 /nfs/dbraw/zinc/86/10/58/342861058.db2.gz SPFJRGIESIQVQO-RKDXNWHRSA-N 0 1 212.318 0.219 10 30 BCEEMN C#C[C@H](CC)NC(=O)[C@@H]1CSCCN1 ZINC000229984711 342861173 /nfs/dbraw/zinc/86/11/73/342861173.db2.gz SPFJRGIESIQVQO-BDAKNGLRSA-N 0 1 212.318 0.219 10 30 BCEEMN CN(C[C@@H]1CN(C)CCO1)CC1(CC#N)CC1 ZINC000602776141 349728386 /nfs/dbraw/zinc/72/83/86/349728386.db2.gz RAWTYKIWTWHQRL-LBPRGKRZSA-N 0 1 237.347 0.943 10 30 BCEEMN CCOC[C@H](O)CN[C@H]1CCC[C@@H]1C#N ZINC000379978153 343663718 /nfs/dbraw/zinc/66/37/18/343663718.db2.gz RGHBZBFKRHVBKV-MXWKQRLJSA-N 0 1 212.293 0.666 10 30 BCEEMN Cc1cc(C#N)cc(NC[C@@H]2COCCN2)n1 ZINC000235826791 345937328 /nfs/dbraw/zinc/93/73/28/345937328.db2.gz UETMONDCDNXDGU-LLVKDONJSA-N 0 1 232.287 0.662 10 30 BCEEMN Cc1cc(C#N)cc(NC[C@H]2COCCN2)n1 ZINC000235826952 345937462 /nfs/dbraw/zinc/93/74/62/345937462.db2.gz UETMONDCDNXDGU-NSHDSACASA-N 0 1 232.287 0.662 10 30 BCEEMN Cc1nnc(NC[C@@H]2COCCN2)c(C#N)c1C ZINC000235949799 346174116 /nfs/dbraw/zinc/17/41/16/346174116.db2.gz YMZYDYDBJRGLFT-SNVBAGLBSA-N 0 1 247.302 0.365 10 30 BCEEMN N#Cc1cccc(NC[C@@H]2COCCN2)n1 ZINC000236190718 346206257 /nfs/dbraw/zinc/20/62/57/346206257.db2.gz MGOUDNJNQFSGRS-SNVBAGLBSA-N 0 1 218.260 0.354 10 30 BCEEMN N#Cc1ccncc1NC[C@@H]1COCCN1 ZINC000236201030 346210088 /nfs/dbraw/zinc/21/00/88/346210088.db2.gz ABKRNPDXILMHQH-SNVBAGLBSA-N 0 1 218.260 0.354 10 30 BCEEMN N#Cc1cc(NC[C@@H]2COCCN2)ccn1 ZINC000236230565 346212958 /nfs/dbraw/zinc/21/29/58/346212958.db2.gz LIKRNZUPELEGCV-LLVKDONJSA-N 0 1 218.260 0.354 10 30 BCEEMN CC[C@@H]1CCN[C@@H](C(C#N)S(C)(=O)=O)C1 ZINC000167560013 346277181 /nfs/dbraw/zinc/27/71/81/346277181.db2.gz JXQYOHQFRWQDLF-OPRDCNLKSA-N 0 1 230.333 0.701 10 30 BCEEMN Cn1cc(CC#N)c(CN2CCN(C)CC2)n1 ZINC000675054740 537975063 /nfs/dbraw/zinc/97/50/63/537975063.db2.gz SWSISZOEFRNFFB-UHFFFAOYSA-N 0 1 233.319 0.234 10 30 BCEEMN COC[C@H](CN[C@@H]1CCC[C@H]1C#N)OC ZINC000300381910 346574728 /nfs/dbraw/zinc/57/47/28/346574728.db2.gz VVHZIQLGYVRVKI-GARJFASQSA-N 0 1 212.293 0.930 10 30 BCEEMN Cc1ccc(CN2C[C@@H](O)C[C@@H]2CO)cc1C#N ZINC000599339724 349152070 /nfs/dbraw/zinc/15/20/70/349152070.db2.gz RTPDXIQRNUVZAC-KGLIPLIRSA-N 0 1 246.310 0.794 10 30 BCEEMN CC#CCNCC(=O)NCc1ccccc1 ZINC000051663317 350021690 /nfs/dbraw/zinc/02/16/90/350021690.db2.gz VMYPCYYYZILOOZ-UHFFFAOYSA-N 0 1 216.284 0.916 10 30 BCEEMN N#C[C@@]1(Cc2csnn2)CCCNC1 ZINC000306835008 351147401 /nfs/dbraw/zinc/14/74/01/351147401.db2.gz QTBJKHSNQKYJHL-VIFPVBQESA-N 0 1 208.290 0.974 10 30 BCEEMN CC#CCN[C@@H]1CCS(=O)(=O)[C@H]1C ZINC000307058581 351457876 /nfs/dbraw/zinc/45/78/76/351457876.db2.gz BPNMXZLEDZHOOP-DTWKUNHWSA-N 0 1 201.291 0.175 10 30 BCEEMN Cc1cc(C#N)nc(NC[C@@H]2COCCN2)n1 ZINC000231944521 351476256 /nfs/dbraw/zinc/47/62/56/351476256.db2.gz ZSNWJRMPZAKIPZ-SNVBAGLBSA-N 0 1 233.275 0.057 10 30 BCEEMN CC(C)[C@H](C#N)C(=O)N1CCCN(C)CC1 ZINC000044813478 188124038 /nfs/dbraw/zinc/12/40/38/188124038.db2.gz GAZSTFBOVXHYPF-NSHDSACASA-N 0 1 223.320 0.946 10 30 BCEEMN C#CCOC[C@@H](N)C(=O)NCc1ccccc1 ZINC000095560087 188223731 /nfs/dbraw/zinc/22/37/31/188223731.db2.gz GVIRZLGXKIQFIJ-GFCCVEGCSA-N 0 1 232.283 0.280 10 30 BCEEMN C=CCNC(=O)CNC(=O)[C@@H](CCC)N(C)C ZINC000181742318 353442767 /nfs/dbraw/zinc/44/27/67/353442767.db2.gz GWVVOHMAXYUZMI-SNVBAGLBSA-N 0 1 241.335 0.135 10 30 BCEEMN CNC1=CC(O)=C(C(=O)OC)C(C)(C)C1 ZINC000606303636 353859884 /nfs/dbraw/zinc/85/98/84/353859884.db2.gz XRSJDWBGYXGPBS-SECBINFHSA-N 0 1 211.261 0.878 10 30 BCEEMN N#C[C@H]1CCCCC[C@@H]1NCCC(N)=O ZINC000054825255 181067211 /nfs/dbraw/zinc/06/72/11/181067211.db2.gz AHTNNJVAHVOHEP-ZJUUUORDSA-N 0 1 209.293 0.924 10 30 BCEEMN N#Cc1ccc([C@@H](NC2CC2)C(N)=O)cc1 ZINC000037946664 181129684 /nfs/dbraw/zinc/12/96/84/181129684.db2.gz MCULVCHRJOGVTK-LLVKDONJSA-N 0 1 215.256 0.837 10 30 BCEEMN N#Cc1ccnc(NCc2nn[nH]n2)c1 ZINC000044931663 181157292 /nfs/dbraw/zinc/15/72/92/181157292.db2.gz PPDVPQDTKCSLPD-UHFFFAOYSA-N 0 1 201.193 0.078 10 30 BCEEMN N/C(=N/O)c1ccc(NC(=O)c2cn[nH]c2)cc1 ZINC000062779650 181179365 /nfs/dbraw/zinc/17/93/65/181179365.db2.gz CPQGHMCXMDDKMV-UHFFFAOYSA-N 0 1 245.242 0.757 10 30 BCEEMN N/C(CCCCN1CC[NH+](C2CC2)CC1)=N/O ZINC000049580291 181182534 /nfs/dbraw/zinc/18/25/34/181182534.db2.gz KMLPGONNXAVRLM-UHFFFAOYSA-N 0 1 240.351 0.683 10 30 BCEEMN N#Cc1cccc(CN[C@@H]2CCCNC2=O)c1 ZINC000050394111 357488042 /nfs/dbraw/zinc/48/80/42/357488042.db2.gz ZXXTZGOECHVECA-GFCCVEGCSA-N 0 1 229.283 0.926 10 30 BCEEMN Cc1cc(-n2nc(CC#N)c(C#N)c2N)n[nH]1 ZINC000584612601 358276510 /nfs/dbraw/zinc/27/65/10/358276510.db2.gz JQLMUWGUGOWGAR-UHFFFAOYSA-N 0 1 227.231 0.424 10 30 BCEEMN CC1(C)CCN(/C(N)=N/O)CCS1 ZINC000231068849 358601391 /nfs/dbraw/zinc/60/13/91/358601391.db2.gz PTNJPWKJXWCQKU-UHFFFAOYSA-N 0 1 203.311 0.908 10 30 BCEEMN C#C[C@H](NC)[C@H]1CCCCS1(=O)=O ZINC000130221367 358960336 /nfs/dbraw/zinc/96/03/36/358960336.db2.gz CBQROCJTVRLTRY-DTWKUNHWSA-N 0 1 201.291 0.175 10 30 BCEEMN O=C(C#CBr)NCc1cnc[nH]1 ZINC000306187498 359003373 /nfs/dbraw/zinc/00/33/73/359003373.db2.gz SVXNBKXLEVAJEC-UHFFFAOYSA-N 0 1 228.049 0.382 10 30 BCEEMN CN(C)C(=O)[C@H]1CCCN1CCCC#N ZINC000248033669 359251642 /nfs/dbraw/zinc/25/16/42/359251642.db2.gz UJOKOCJJPRWAGG-SNVBAGLBSA-N 0 1 209.293 0.843 10 30 BCEEMN N=C(N)Nc1nc(-c2c[nH]cn2)cs1 ZINC000026272446 181322772 /nfs/dbraw/zinc/32/27/72/181322772.db2.gz RROBYWWPVULLSU-UHFFFAOYSA-N 0 1 208.250 0.438 10 30 BCEEMN CN1CC[C@H](N2CCC[C@H](C=O)C2)C1=O ZINC000070583978 361571482 /nfs/dbraw/zinc/57/14/82/361571482.db2.gz XCBQLVHPGGPITN-UWVGGRQHSA-N 0 1 210.277 0.128 10 30 BCEEMN CC[C@@H]1CCN[C@H](C(C#N)S(C)(=O)=O)C1 ZINC000253152745 368571871 /nfs/dbraw/zinc/57/18/71/368571871.db2.gz JXQYOHQFRWQDLF-UTLUCORTSA-N 0 1 230.333 0.701 10 30 BCEEMN C#CCN[C@@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000132097832 371751897 /nfs/dbraw/zinc/75/18/97/371751897.db2.gz HRSRBOJZQPOQOD-ZJUUUORDSA-N 0 1 215.318 0.565 10 30 BCEEMN CC[C@@H](C#N)NC(=O)[C@H]1CCc2[nH]nnc2C1 ZINC000354692404 372015798 /nfs/dbraw/zinc/01/57/98/372015798.db2.gz GJADOGNHNBDPNK-YUMQZZPRSA-N 0 1 233.275 0.328 10 30 BCEEMN CC[C@@H](C#N)NC(=O)[C@H]1CCc2nn[nH]c2C1 ZINC000354692404 372015805 /nfs/dbraw/zinc/01/58/05/372015805.db2.gz GJADOGNHNBDPNK-YUMQZZPRSA-N 0 1 233.275 0.328 10 30 BCEEMN C=C[C@@H](C)NC(=O)[C@@H]1CSCCN1 ZINC000229221847 372128900 /nfs/dbraw/zinc/12/89/00/372128900.db2.gz JGDCYCVLXFTZQX-SFYZADRCSA-N 0 1 200.307 0.382 10 30 BCEEMN N#C[C@@H]1CCCC[C@H]1NC[C@@H]1CCC(=O)N1 ZINC000070628285 384600932 /nfs/dbraw/zinc/60/09/32/384600932.db2.gz XTAFWHQLFQHFGD-GARJFASQSA-N 0 1 221.304 0.937 10 30 BCEEMN C[C@H]1CN(C)CCN(C(=O)CS)C1 ZINC000575559388 386004603 /nfs/dbraw/zinc/00/46/03/386004603.db2.gz REXWBACLVIAOAP-QMMMGPOBSA-N 0 1 202.323 0.326 10 30 BCEEMN C=CCNC(=O)C[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000195506634 387920015 /nfs/dbraw/zinc/92/00/15/387920015.db2.gz MEDVYEPINNGAMZ-UHFFFAOYSA-N 0 1 248.330 0.891 10 30 BCEEMN C=CCNC(=O)CN1CCN2CCCC[C@H]2C1 ZINC000246147630 388013670 /nfs/dbraw/zinc/01/36/70/388013670.db2.gz FQFXZLBYFMYTTM-LBPRGKRZSA-N 0 1 237.347 0.459 10 30 BCEEMN N#Cc1ccc(CN[C@@H]2CCc3ncnn3C2)o1 ZINC000174362189 388438925 /nfs/dbraw/zinc/43/89/25/388438925.db2.gz JNOZVEGNHHEQGJ-SECBINFHSA-N 0 1 243.270 0.847 10 30 BCEEMN CN1CCN(c2ccc(N)c(C#N)c2)CC1 ZINC000095935070 388791867 /nfs/dbraw/zinc/79/18/67/388791867.db2.gz CKXHEDCNNBQWSK-UHFFFAOYSA-N 0 1 216.288 0.892 10 30 BCEEMN C[C@H](CO)N1CCN(c2cccc(C#N)n2)CC1 ZINC000301878989 132258633 /nfs/dbraw/zinc/25/86/33/132258633.db2.gz ZHHFPIXYUMDPDO-LLVKDONJSA-N 0 1 246.314 0.456 10 30 BCEEMN CC[C@H](C#N)NC(=O)[C@@H]1CCc2[nH]nnc2C1 ZINC000354692401 134169684 /nfs/dbraw/zinc/16/96/84/134169684.db2.gz GJADOGNHNBDPNK-HTQZYQBOSA-N 0 1 233.275 0.328 10 30 BCEEMN CC[C@H](C#N)NC(=O)[C@@H]1CCc2nn[nH]c2C1 ZINC000354692401 134169685 /nfs/dbraw/zinc/16/96/85/134169685.db2.gz GJADOGNHNBDPNK-HTQZYQBOSA-N 0 1 233.275 0.328 10 30 BCEEMN N#CCCNC(=O)N1CCN2CCCC[C@@H]2C1 ZINC000336468111 135090169 /nfs/dbraw/zinc/09/01/69/135090169.db2.gz HLHZXONJWQYFOM-LLVKDONJSA-N 0 1 236.319 0.780 10 30 BCEEMN C#CCNCCn1c2ccccc2oc1=O ZINC000053522731 166187695 /nfs/dbraw/zinc/18/76/95/166187695.db2.gz AEJVUKAYMCTZJP-UHFFFAOYSA-N 0 1 216.240 0.817 10 30 BCEEMN C#CC[NH2+][C@@H](C(=O)[O-])c1ccc2c(c1)CCO2 ZINC000051963412 166190639 /nfs/dbraw/zinc/19/06/39/166190639.db2.gz KAMIWWZYCMUYDX-GFCCVEGCSA-N 0 1 231.251 0.970 10 30 BCEEMN C#CC[NH2+][C@H](C(=O)[O-])c1ccc2c(c1)CCO2 ZINC000051963409 166192289 /nfs/dbraw/zinc/19/22/89/166192289.db2.gz KAMIWWZYCMUYDX-LBPRGKRZSA-N 0 1 231.251 0.970 10 30 BCEEMN C=CCN(C)C(=O)[C@@H](NC)c1cnn(C)c1 ZINC000262345065 166319555 /nfs/dbraw/zinc/31/95/55/166319555.db2.gz IKNVKFARHRYMBM-JTQLQIEISA-N 0 1 222.292 0.325 10 30 BCEEMN C=CCNC(=O)C[N@@H+]1CCCC[C@H]1CC(=O)[O-] ZINC000038027829 166365623 /nfs/dbraw/zinc/36/56/23/166365623.db2.gz CEWLDOQZYSZSGB-JTQLQIEISA-N 0 1 240.303 0.618 10 30 BCEEMN C=CCNC(=O)[C@@H](C)[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035297315 166382664 /nfs/dbraw/zinc/38/26/64/166382664.db2.gz UVBBQSUDVTYWQB-NXEZZACHSA-N 0 1 240.303 0.616 10 30 BCEEMN C=CCNC(=O)[C@@H](C)[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035297315 166382666 /nfs/dbraw/zinc/38/26/66/166382666.db2.gz UVBBQSUDVTYWQB-NXEZZACHSA-N 0 1 240.303 0.616 10 30 BCEEMN CCOC(=O)[C@H](C=O)NC(=O)c1ccccc1 ZINC000005743328 170270639 /nfs/dbraw/zinc/27/06/39/170270639.db2.gz DHHOHXZBIKLGOG-JTQLQIEISA-N 0 1 235.239 0.547 10 30 BCEEMN CCOC(=O)C([C@H]1CCCC(=O)C1)[N+](=O)[O-] ZINC000216635375 170279176 /nfs/dbraw/zinc/27/91/76/170279176.db2.gz FCQZCZJUXQLWPL-CBAPKCEASA-N 0 1 229.232 0.954 10 30 BCEEMN CC[C@H](C#N)N1CCN(C[C@H](C)C(N)=O)CC1 ZINC000104063767 171219788 /nfs/dbraw/zinc/21/97/88/171219788.db2.gz YBLNRMAQBITXKP-WDEREUQCSA-N 0 1 238.335 0.028 10 30 BCEEMN CN1CCC[C@@H](Nc2nccnc2C#N)C1 ZINC000054377754 173021929 /nfs/dbraw/zinc/02/19/29/173021929.db2.gz FTLKEZXUTMDICF-SECBINFHSA-N 0 1 217.276 0.854 10 30 BCEEMN CN1CCO[C@@H]2CN(c3cc(C#N)ccn3)C[C@@H]21 ZINC000377989213 173105615 /nfs/dbraw/zinc/10/56/15/173105615.db2.gz OOSLYDRAILHTHI-NWDGAFQWSA-N 0 1 244.298 0.472 10 30 BCEEMN CNC(=O)[C@@H](C)NCc1cccc(OCC#N)c1 ZINC000042561708 173295339 /nfs/dbraw/zinc/29/53/39/173295339.db2.gz DMNGEHCGDQFUME-SNVBAGLBSA-N 0 1 247.298 0.813 10 30 BCEEMN C[C@H]1CN(CCC/C(N)=N/O)CCO1 ZINC000019802551 177246898 /nfs/dbraw/zinc/24/68/98/177246898.db2.gz GEEVIVVTRCFFTA-QMMMGPOBSA-N 0 1 201.270 0.234 10 30 BCEEMN C=CCNC(=O)C[N@@H+]1C[C@@H]2CC[C@H](O)C[C@H]2C1 ZINC000398874649 323193973 /nfs/dbraw/zinc/19/39/73/323193973.db2.gz FDKQRAYDIBJRQC-SRVKXCTJSA-N 0 1 238.331 0.381 10 30 BCEEMN C=CCNC(=O)C[N@@H+]1C[C@@H]2CC[C@H](O)C[C@@H]2C1 ZINC000398874653 323194008 /nfs/dbraw/zinc/19/40/08/323194008.db2.gz FDKQRAYDIBJRQC-TUAOUCFPSA-N 0 1 238.331 0.381 10 30 BCEEMN N#C[C@@H]1CCC[C@H]1NC[C@H]1COCCO1 ZINC000250667809 635492666 /nfs/dbraw/zinc/49/26/66/635492666.db2.gz SNJPXEZGJSGLFD-GARJFASQSA-N 0 1 210.277 0.684 10 30 BCEEMN C#CCN[C@H](CO)c1cccc(OC)c1 ZINC000309072004 632633854 /nfs/dbraw/zinc/63/38/54/632633854.db2.gz FFQDGOXLPNVMHZ-GFCCVEGCSA-N 0 1 205.257 0.951 10 30 BCEEMN C=CCNC(=O)[C@H](C)N1CCC[C@@H](C(C)=O)C1 ZINC000224870001 640645314 /nfs/dbraw/zinc/64/53/14/640645314.db2.gz UCSHJFSMZWNECC-CMPLNLGQSA-N 0 1 238.331 0.978 10 30 BCEEMN CNC(=O)C(C#N)C(=O)[C@H]1C[C@H]1C1CC1 ZINC000246149820 644567729 /nfs/dbraw/zinc/56/77/29/644567729.db2.gz OZRVLAREHWCMRS-XHNCKOQMSA-N 0 1 206.245 0.487 10 30 BCEEMN C#C[C@@H](CC)NC(=O)[C@@H]1CSCCN1 ZINC000229984705 342861085 /nfs/dbraw/zinc/86/10/85/342861085.db2.gz SPFJRGIESIQVQO-IUCAKERBSA-N 0 1 212.318 0.219 10 30 BCEEMN CCO[C@H]1C[C@H](N/C(N)=N/O)C1(C)C ZINC000233790970 342923016 /nfs/dbraw/zinc/92/30/16/342923016.db2.gz FNCRNKQADUGSSO-BQBZGAKWSA-N 0 1 201.270 0.484 10 30 BCEEMN C#CCNC(=O)[C@@H](C)N[C@@H](C)c1ccncc1 ZINC000035693323 166182250 /nfs/dbraw/zinc/18/22/50/166182250.db2.gz HITRTWVQKNQTKK-WDEREUQCSA-N 0 1 231.299 0.870 10 30 BCEEMN C[C@@H](/C(N)=N/O)[N@H+]1CCCSCC1 ZINC000043516162 343116164 /nfs/dbraw/zinc/11/61/64/343116164.db2.gz IFEVHIUDBSKVGU-ZETCQYMHSA-N 0 1 203.311 0.560 10 30 BCEEMN C[C@@H](/C(N)=N/O)N1CCCSCC1 ZINC000043516162 343116165 /nfs/dbraw/zinc/11/61/65/343116165.db2.gz IFEVHIUDBSKVGU-ZETCQYMHSA-N 0 1 203.311 0.560 10 30 BCEEMN N#CCSc1nc2n[nH]cc2c(=O)[nH]1 ZINC000036673829 343322278 /nfs/dbraw/zinc/32/22/78/343322278.db2.gz WAQVTZQXEWSPPK-UHFFFAOYSA-N 0 1 207.218 0.674 10 30 BCEEMN CCOC[C@H](O)CN[C@H]1CCC[C@H]1C#N ZINC000379978149 343663283 /nfs/dbraw/zinc/66/32/83/343663283.db2.gz RGHBZBFKRHVBKV-AXFHLTTASA-N 0 1 212.293 0.666 10 30 BCEEMN CC#CCN[C@@H]1CCCC[C@H]1S(C)(=O)=O ZINC000132348274 344299551 /nfs/dbraw/zinc/29/95/51/344299551.db2.gz FLCKBHWLNHCJEQ-GHMZBOCLSA-N 0 1 229.345 0.955 10 30 BCEEMN N#Cc1c(-c2cccs2)nc(N)[nH]c1=O ZINC000139728230 344436509 /nfs/dbraw/zinc/43/65/09/344436509.db2.gz KTWFIJNTJWWGHD-UHFFFAOYSA-N 0 1 218.241 0.952 10 30 BCEEMN N#Cc1ccc(CN[C@H]2CCCNC2=O)s1 ZINC000135498444 344484532 /nfs/dbraw/zinc/48/45/32/344484532.db2.gz FKODBVXIOLNBDV-JTQLQIEISA-N 0 1 235.312 0.988 10 30 BCEEMN CC1(C)CC[C@@H](CSC(N)=NN)O1 ZINC000166420916 344891370 /nfs/dbraw/zinc/89/13/70/344891370.db2.gz AMVGMSDRGUWNQM-LURJTMIESA-N 0 1 203.311 0.866 10 30 BCEEMN C#C[C@H](C)Oc1nc[nH]c(=O)c1Br ZINC000235535863 344933300 /nfs/dbraw/zinc/93/33/00/344933300.db2.gz PJQYBZAGICEKOT-YFKPBYRVSA-N 0 1 243.060 0.933 10 30 BCEEMN C[C@H](S)C(=O)N(C)[C@@H]1CCC[N@@H+](C)C1 ZINC000235546945 344937334 /nfs/dbraw/zinc/93/73/34/344937334.db2.gz IECQRENIRAABQA-DTWKUNHWSA-N 0 1 216.350 0.857 10 30 BCEEMN C[C@H](S)C(=O)N(C)[C@@H]1CCCN(C)C1 ZINC000235546945 344937336 /nfs/dbraw/zinc/93/73/36/344937336.db2.gz IECQRENIRAABQA-DTWKUNHWSA-N 0 1 216.350 0.857 10 30 BCEEMN C=CCCC(=O)N1CCN(C[C@H](C)O)[C@H](C)C1 ZINC000246617130 345264060 /nfs/dbraw/zinc/26/40/60/345264060.db2.gz CTIVHLMIXRYGRA-NEPJUHHUSA-N 0 1 240.347 0.866 10 30 BCEEMN Cc1ccc(C#N)c(NC[C@H]2COCCN2)n1 ZINC000235845140 345947180 /nfs/dbraw/zinc/94/71/80/345947180.db2.gz ZEKKFJJREMFFLK-NSHDSACASA-N 0 1 232.287 0.662 10 30 BCEEMN N#Cc1ccnc(NC[C@H]2COCCN2)c1 ZINC000236204610 346210077 /nfs/dbraw/zinc/21/00/77/346210077.db2.gz XPEBPKNNEYXZLL-JTQLQIEISA-N 0 1 218.260 0.354 10 30 BCEEMN N#Cc1ncccc1NC[C@@H]1COCCN1 ZINC000236217466 346211227 /nfs/dbraw/zinc/21/12/27/346211227.db2.gz LXBIHBKQXXMSJF-SECBINFHSA-N 0 1 218.260 0.354 10 30 BCEEMN COC[C@H](CN[C@H]1CCC[C@@H]1C#N)OC ZINC000300381912 346575304 /nfs/dbraw/zinc/57/53/04/346575304.db2.gz VVHZIQLGYVRVKI-VWYCJHECSA-N 0 1 212.293 0.930 10 30 BCEEMN C[C@@H]1[C@H](N/C(N)=N/O)CC[N@H+]1Cc1ccccc1 ZINC000306696170 350847843 /nfs/dbraw/zinc/84/78/43/350847843.db2.gz WCFTVEDSIVCRCE-ZYHUDNBSSA-N 0 1 248.330 0.943 10 30 BCEEMN C=CC(C)(C)CCNC(=O)[C@H](N)COC ZINC000638455527 352266262 /nfs/dbraw/zinc/26/62/62/352266262.db2.gz WZBHBVKGTUYOLZ-SECBINFHSA-N 0 1 214.309 0.679 10 30 BCEEMN N#C[C@@H]1CCCC[C@H]1NCCN1C(=O)CCC1=O ZINC000405491168 352412148 /nfs/dbraw/zinc/41/21/48/352412148.db2.gz OMFAMOFPSLPZLZ-WDEREUQCSA-N 0 1 249.314 0.807 10 30 BCEEMN N#Cc1cnn(-c2nc[nH]c(=O)c2Cl)c1 ZINC000307543128 352645241 /nfs/dbraw/zinc/64/52/41/352645241.db2.gz RAHQULGQALZFFG-UHFFFAOYSA-N 0 1 221.607 0.893 10 30 BCEEMN C#CC(C)(C)NC(=O)[C@@H]1CSCCN1 ZINC000126935038 353254562 /nfs/dbraw/zinc/25/45/62/353254562.db2.gz QNENNVHCGSLBNU-QMMMGPOBSA-N 0 1 212.318 0.219 10 30 BCEEMN CC(C)[C@@H](S)C(=O)N[C@H]1CCN(C)C1 ZINC000232783517 353418367 /nfs/dbraw/zinc/41/83/67/353418367.db2.gz LTHUIUPYKDJBEL-DTWKUNHWSA-N 0 1 216.350 0.761 10 30 BCEEMN N#C[C@@H](C(=O)NCc1nn[nH]n1)c1ccccc1 ZINC000061615344 181054710 /nfs/dbraw/zinc/05/47/10/181054710.db2.gz UQUMBSVHJUECPV-SECBINFHSA-N 0 1 242.242 0.123 10 30 BCEEMN N#C[C@@H]1CCC[C@H]1NC1CCS(=O)(=O)CC1 ZINC000054825382 181059826 /nfs/dbraw/zinc/05/98/26/181059826.db2.gz IIHQTGWBMUBITK-GXSJLCMTSA-N 0 1 242.344 0.845 10 30 BCEEMN N#Cc1cc(NC(=O)[C@H]2CNCCO2)ccc1F ZINC000051638373 181090855 /nfs/dbraw/zinc/09/08/55/181090855.db2.gz VNSCPRHGWOLQNZ-LLVKDONJSA-N 0 1 249.245 0.624 10 30 BCEEMN N#Cc1ccc(CNCc2nnc[nH]2)cc1 ZINC000037919190 181109596 /nfs/dbraw/zinc/10/95/96/181109596.db2.gz ZASBWYDBULUJSZ-UHFFFAOYSA-N 0 1 213.244 0.966 10 30 BCEEMN N#Cc1ccccc1CN[C@H]1CCC(=O)NC1 ZINC000104331874 181146151 /nfs/dbraw/zinc/14/61/51/181146151.db2.gz XUFPYMWGCXAJEU-LBPRGKRZSA-N 0 1 229.283 0.926 10 30 BCEEMN N#Cc1nccnc1NCc1nnc[nH]1 ZINC000054377545 181174889 /nfs/dbraw/zinc/17/48/89/181174889.db2.gz FASFSBBMOBNFEP-UHFFFAOYSA-N 0 1 201.193 0.078 10 30 BCEEMN N/C(=N/O)c1ccccc1CN(CCO)C1CC1 ZINC000042479588 181180289 /nfs/dbraw/zinc/18/02/89/181180289.db2.gz MLXQRTWUANIAAH-UHFFFAOYSA-N 0 1 249.314 0.738 10 30 BCEEMN C#CCONc1nc[nH]c(=O)c1Br ZINC000306222753 359344529 /nfs/dbraw/zinc/34/45/29/359344529.db2.gz XHANVEFCZYHHOR-UHFFFAOYSA-N 0 1 244.048 0.921 10 30 BCEEMN C[S@@](=O)CC[C@]1(C#N)CCCNC1 ZINC000306583782 360482573 /nfs/dbraw/zinc/48/25/73/360482573.db2.gz PUZKOYHBSCWASP-TVQRCGJNSA-N 0 1 200.307 0.648 10 30 BCEEMN CSC1CCN([C@@H](C)/C(N)=N/O)CC1 ZINC000300831522 360531585 /nfs/dbraw/zinc/53/15/85/360531585.db2.gz KKKQPEHWMBBBEA-ZETCQYMHSA-N 0 1 217.338 0.949 10 30 BCEEMN CC#CCC(=O)[C@H]1CN2CCC[C@H]2CO1 ZINC000252540698 363843255 /nfs/dbraw/zinc/84/32/55/363843255.db2.gz CWGCPNHFTDVENM-CMPLNLGQSA-N 0 1 207.273 0.832 10 30 BCEEMN CC#CCN[C@@H]1CCCS(=O)(=O)C1 ZINC000068941530 373093969 /nfs/dbraw/zinc/09/39/69/373093969.db2.gz FSMPYZNUTNYIIS-SECBINFHSA-N 0 1 201.291 0.177 10 30 BCEEMN N#CC1(NS(=O)(=O)C(F)F)CCCC1 ZINC000040364394 373209303 /nfs/dbraw/zinc/20/93/03/373209303.db2.gz KJQRCHFICUXOAI-UHFFFAOYSA-N 0 1 224.232 0.965 10 30 BCEEMN C=CCCC(=O)N1CCN(C[C@@H](C)O)[C@@H](C)C1 ZINC000174355029 374185581 /nfs/dbraw/zinc/18/55/81/374185581.db2.gz CTIVHLMIXRYGRA-NWDGAFQWSA-N 0 1 240.347 0.866 10 30 BCEEMN CCC[N@H+](CC(=O)[O-])CC(=O)N(C)CCC#N ZINC000038021816 169097796 /nfs/dbraw/zinc/09/77/96/169097796.db2.gz FHDVVZVYIDOJDW-UHFFFAOYSA-N 0 1 241.291 0.155 10 30 BCEEMN CCC[N@@H+](CC(=O)[O-])CC(=O)N(C)CCC#N ZINC000038021816 169097797 /nfs/dbraw/zinc/09/77/97/169097797.db2.gz FHDVVZVYIDOJDW-UHFFFAOYSA-N 0 1 241.291 0.155 10 30 BCEEMN CCC[C@@H](C#N)C(=O)N[C@H](C)c1nn[nH]n1 ZINC000044932970 169342529 /nfs/dbraw/zinc/34/25/29/169342529.db2.gz QTJGGLZKWSZMNP-RQJHMYQMSA-N 0 1 222.252 0.317 10 30 BCEEMN CCC[C@@H](C#N)C(=O)N[C@@H](C)c1nn[nH]n1 ZINC000044932967 169342758 /nfs/dbraw/zinc/34/27/58/169342758.db2.gz QTJGGLZKWSZMNP-BQBZGAKWSA-N 0 1 222.252 0.317 10 30 BCEEMN C[C@@H](C#N)N1CCN(C[C@H]2CCCO2)CC1 ZINC000049819501 384567882 /nfs/dbraw/zinc/56/78/82/384567882.db2.gz AUJNTXMPYXBTSZ-NWDGAFQWSA-N 0 1 223.320 0.695 10 30 BCEEMN CS(=O)(=O)OCc1ccc2[nH]nnc2c1 ZINC000575462889 387042398 /nfs/dbraw/zinc/04/23/98/387042398.db2.gz YDQOLXRSJUYFLQ-UHFFFAOYSA-N 0 1 227.245 0.434 10 30 BCEEMN CS(=O)(=O)OCc1ccc2nn[nH]c2c1 ZINC000575462889 387042399 /nfs/dbraw/zinc/04/23/99/387042399.db2.gz YDQOLXRSJUYFLQ-UHFFFAOYSA-N 0 1 227.245 0.434 10 30 BCEEMN N#Cc1ccc(N2CC[C@@H]3OCCN[C@@H]3C2)nc1 ZINC000403972500 387628960 /nfs/dbraw/zinc/62/89/60/387628960.db2.gz CEGMEVHDDHMZDX-NEPJUHHUSA-N 0 1 244.298 0.520 10 30 BCEEMN CC[N@H+]1CCC[C@H](NC(=O)NC[C@H](C)C#N)C1 ZINC000248430381 388680519 /nfs/dbraw/zinc/68/05/19/388680519.db2.gz BRPHSWCGNMDDKW-MNOVXSKESA-N 0 1 238.335 0.930 10 30 BCEEMN N#Cc1ccncc1N1CC[C@@H]2OCCN[C@H]2C1 ZINC000403994240 388632173 /nfs/dbraw/zinc/63/21/73/388632173.db2.gz KMBINHJUJBWQGZ-AAEUAGOBSA-N 0 1 244.298 0.520 10 30 BCEEMN C#CCNC(=O)[C@@H](C)N1CCN2CCCC[C@@H]2C1 ZINC000177762453 134299963 /nfs/dbraw/zinc/29/99/63/134299963.db2.gz YVIQQWDPHJBMIG-CHWSQXEVSA-N 0 1 249.358 0.294 10 30 BCEEMN C=CCNC(=O)CN1CCC[C@H](O)[C@@H]1C ZINC000295851488 135379832 /nfs/dbraw/zinc/37/98/32/135379832.db2.gz DJVHXVPVDMVOJZ-UWVGGRQHSA-N 0 1 212.293 0.134 10 30 BCEEMN C#CC[NH2+][C@](C)(C(=O)[O-])c1ccncc1 ZINC000041731121 166192590 /nfs/dbraw/zinc/19/25/90/166192590.db2.gz JZXFDVFKJIZAFS-NSHDSACASA-N 0 1 204.229 0.604 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@@H+](C)CCn1cccn1 ZINC000652412609 411233386 /nfs/dbraw/zinc/23/33/86/411233386.db2.gz BNPFXPJVDQBANC-VIFPVBQESA-N 0 1 209.249 0.454 10 30 BCEEMN CCOC(=O)C(C1=CCOCC1)[N+](=O)[O-] ZINC000100469227 170250233 /nfs/dbraw/zinc/25/02/33/170250233.db2.gz ULAHXVVXRLHHGG-MRVPVSSYSA-N 0 1 215.205 0.542 10 30 BCEEMN CN1CCN(Cc2cccc(C#CCO)c2)CC1 ZINC000049615810 173088692 /nfs/dbraw/zinc/08/86/92/173088692.db2.gz HGQHUZCSOPFYIH-UHFFFAOYSA-N 0 1 244.338 0.778 10 30 BCEEMN N#C[C@@H]1CCCC[C@H]1NCC1(CO)COC1 ZINC000595698871 490165190 /nfs/dbraw/zinc/16/51/90/490165190.db2.gz KRRFLDBHGIYRDS-WDEREUQCSA-N 0 1 224.304 0.667 10 30 BCEEMN CCN1CCN(c2cc(/C(N)=N/O)ccn2)CC1 ZINC000019486990 535742397 /nfs/dbraw/zinc/74/23/97/535742397.db2.gz ZBVBAUPUSKEQPB-UHFFFAOYSA-N 0 1 249.318 0.318 10 30 BCEEMN C#C[C@H](C)NCc1c(C)nn(C)c1N(C)C ZINC000309833648 633819372 /nfs/dbraw/zinc/81/93/72/633819372.db2.gz ZIQKKBXUYPCAIZ-VIFPVBQESA-N 0 1 220.320 0.906 10 30 BCEEMN C=CC[N@@H+](CC(=O)[O-])C[C@@H](O)C(C)(C)C ZINC000308828113 633821986 /nfs/dbraw/zinc/82/19/86/633821986.db2.gz RYVRILRBILUNHZ-SECBINFHSA-N 0 1 215.293 0.966 10 30 BCEEMN C[S@@](=O)CCN[C@H]1CCC[C@@H]1C#N ZINC000162463146 634173676 /nfs/dbraw/zinc/17/36/76/634173676.db2.gz WEBOOCKSCKFCDQ-ZDMBXUJBSA-N 0 1 200.307 0.647 10 30 BCEEMN C#CCCCS(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000710254661 711761018 /nfs/dbraw/zinc/76/10/18/711761018.db2.gz HEOJUCUOHJMXNY-LLVKDONJSA-N 0 1 244.360 0.366 10 30 BCEEMN C#CCNC(=O)[C@H](C)N1CCC[C@H](C(C)=O)C1 ZINC000111690239 712688475 /nfs/dbraw/zinc/68/84/75/712688475.db2.gz ODXHSSFSZHHQBG-JQWIXIFHSA-N 0 1 236.315 0.425 10 30 BCEEMN C=CC[C@@H](CO)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685955714 538901608 /nfs/dbraw/zinc/90/16/08/538901608.db2.gz PJMRYINQKKYUQC-LURJTMIESA-N 0 1 209.192 0.233 10 30 BCEEMN C[C@@H](C#N)CNC1CCS(=O)(=O)CC1 ZINC000036332061 343978185 /nfs/dbraw/zinc/97/81/85/343978185.db2.gz BMMPPKJIIZRFLI-QMMMGPOBSA-N 0 1 216.306 0.313 10 30 BCEEMN C=CC[N@H+](C)[C@H]1CCCCN(CC(=O)[O-])C1=O ZINC000649452524 398254568 /nfs/dbraw/zinc/25/45/68/398254568.db2.gz CAVRLUPOLCQVNU-JTQLQIEISA-N 0 1 240.303 0.570 10 30 BCEEMN Cc1ccc(C#N)cc1NC(=O)[C@H]1CNCCO1 ZINC000050430437 178366915 /nfs/dbraw/zinc/36/69/15/178366915.db2.gz TVBGISOXDOYTLG-GFCCVEGCSA-N 0 1 245.282 0.794 10 30 BCEEMN COC(=O)C1=C2CC[N@@H+](C)C[C@H]2CCC1=O ZINC000105338839 398276096 /nfs/dbraw/zinc/27/60/96/398276096.db2.gz PEJOUWGAJPRCMN-MRVPVSSYSA-N 0 1 223.272 0.771 10 30 BCEEMN COC(=O)C1=C2CCN(C)C[C@H]2CCC1=O ZINC000105338839 398276099 /nfs/dbraw/zinc/27/60/99/398276099.db2.gz PEJOUWGAJPRCMN-MRVPVSSYSA-N 0 1 223.272 0.771 10 30 BCEEMN C#C[C@@H](CC)NC(=O)[C@H]1CSCCN1 ZINC000229984715 342861135 /nfs/dbraw/zinc/86/11/35/342861135.db2.gz SPFJRGIESIQVQO-DTWKUNHWSA-N 0 1 212.318 0.219 10 30 BCEEMN CN(C[C@H]1CN(C)CCO1)CC1(CC#N)CC1 ZINC000602776139 349728296 /nfs/dbraw/zinc/72/82/96/349728296.db2.gz RAWTYKIWTWHQRL-GFCCVEGCSA-N 0 1 237.347 0.943 10 30 BCEEMN N#CCCNC(=O)N1CCN2CCCC[C@H]2C1 ZINC000336468112 136263968 /nfs/dbraw/zinc/26/39/68/136263968.db2.gz HLHZXONJWQYFOM-NSHDSACASA-N 0 1 236.319 0.780 10 30 BCEEMN CCOC(=O)c1cc(C(=O)C=CN(C)C)[nH]n1 ZINC000205747460 343648815 /nfs/dbraw/zinc/64/88/15/343648815.db2.gz BZXCZPJIKQMVCQ-AATRIKPKSA-N 0 1 237.259 0.844 10 30 BCEEMN CCOC[C@H](O)CN[C@@H]1CCC[C@@H]1C#N ZINC000379978150 343663537 /nfs/dbraw/zinc/66/35/37/343663537.db2.gz RGHBZBFKRHVBKV-GMTAPVOTSA-N 0 1 212.293 0.666 10 30 BCEEMN CS[C@H]1CCC[C@@H](N/C(N)=N/O)C1 ZINC000235075563 343733043 /nfs/dbraw/zinc/73/30/43/343733043.db2.gz AECDXXHCWCCPHG-RQJHMYQMSA-N 0 1 203.311 0.954 10 30 BCEEMN N#C[C@@H]1CCC[C@@H]1NS(=O)(=O)c1ncc[nH]1 ZINC000381062625 344475387 /nfs/dbraw/zinc/47/53/87/344475387.db2.gz LRPYBNSVVXRVLP-YUMQZZPRSA-N 0 1 240.288 0.380 10 30 BCEEMN C[N@H+]1CCC[C@H]1CN1CCOC[C@@H]1C#N ZINC000260246277 344751510 /nfs/dbraw/zinc/75/15/10/344751510.db2.gz WYYNSIHLHOPWGJ-QWRGUYRKSA-N 0 1 209.293 0.305 10 30 BCEEMN C[N@H+]1CCC[C@H]1CN1CCO[C@H](C#N)C1 ZINC000259799935 344692468 /nfs/dbraw/zinc/69/24/68/344692468.db2.gz URIYSHDODLRSGL-WDEREUQCSA-N 0 1 209.293 0.305 10 30 BCEEMN CC=C(C)C(O)=C(C(=O)[O-])[C@H](O)C[N+](C)(C)C ZINC000144087721 345916968 /nfs/dbraw/zinc/91/69/68/345916968.db2.gz RGEBNKQYHYKHSJ-IZRRHEBBSA-O 0 1 244.311 0.290 10 30 BCEEMN Cc1cc(C)c(C#N)c(NC[C@@H]2COCCN2)n1 ZINC000235813945 345924466 /nfs/dbraw/zinc/92/44/66/345924466.db2.gz WTOYRWSGBBXGMB-LLVKDONJSA-N 0 1 246.314 0.970 10 30 BCEEMN C#Cc1ccc(OCc2c[nH]nn2)nc1 ZINC000606302497 351555539 /nfs/dbraw/zinc/55/55/39/351555539.db2.gz NOGGUHNWSMENRU-UHFFFAOYSA-N 0 1 200.201 0.760 10 30 BCEEMN CN1CC[C@@H](NC(=O)C#CBr)C1 ZINC000307537627 352643617 /nfs/dbraw/zinc/64/36/17/352643617.db2.gz VKDCPZKRYQUEQZ-SSDOTTSWSA-N 0 1 231.093 0.163 10 30 BCEEMN CN1CCC[C@H](NC(=O)C#CBr)C1 ZINC000307728789 353114834 /nfs/dbraw/zinc/11/48/34/353114834.db2.gz HZSCEQAYCNWZOA-QMMMGPOBSA-N 0 1 245.120 0.553 10 30 BCEEMN OC[C@H]1C[C@H](O)CN1CC#Cc1ccccc1 ZINC000276909640 188094164 /nfs/dbraw/zinc/09/41/64/188094164.db2.gz FMJANJBTJIDTBS-KGLIPLIRSA-N 0 1 231.295 0.466 10 30 BCEEMN N#Cc1cccc(CN2C[C@H](O)C[C@@H]2CO)c1 ZINC000179181784 188167307 /nfs/dbraw/zinc/16/73/07/188167307.db2.gz BTIJTDIBSMYGPQ-CHWSQXEVSA-N 0 1 232.283 0.486 10 30 BCEEMN N#CCCNCCN1CCN(CCC#N)CC1 ZINC000022590366 188208476 /nfs/dbraw/zinc/20/84/76/188208476.db2.gz QMRVFUMUYZCMJR-UHFFFAOYSA-N 0 1 235.335 0.021 10 30 BCEEMN CC(C)[C@H](S)C(=O)N[C@H]1CCN(C)C1 ZINC000232750544 353359724 /nfs/dbraw/zinc/35/97/24/353359724.db2.gz LTHUIUPYKDJBEL-IUCAKERBSA-N 0 1 216.350 0.761 10 30 BCEEMN CC(C)[C@@H](S)C(=O)N[C@@H]1CCN(C)C1 ZINC000232777849 353394441 /nfs/dbraw/zinc/39/44/41/353394441.db2.gz LTHUIUPYKDJBEL-RKDXNWHRSA-N 0 1 216.350 0.761 10 30 BCEEMN N#CCOc1ccc(NC(=O)CN)cc1 ZINC000040807674 181043762 /nfs/dbraw/zinc/04/37/62/181043762.db2.gz LUHDRARMSPUKPZ-UHFFFAOYSA-N 0 1 205.217 0.486 10 30 BCEEMN N#C[C@H]1CCC[C@@H]1N1CCC(C(N)=O)CC1 ZINC000037146139 181069272 /nfs/dbraw/zinc/06/92/72/181069272.db2.gz OOYUURPQOMYYNQ-MNOVXSKESA-N 0 1 221.304 0.876 10 30 BCEEMN N#Cc1ccccc1CN[C@@H]1CCC(=O)NC1 ZINC000104331869 181145947 /nfs/dbraw/zinc/14/59/47/181145947.db2.gz XUFPYMWGCXAJEU-GFCCVEGCSA-N 0 1 229.283 0.926 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@H+]1CCN(C)C(C)(C)C1 ZINC000301046211 363374210 /nfs/dbraw/zinc/37/42/10/363374210.db2.gz OMKNENPRWHSTGG-VIFPVBQESA-N 0 1 212.293 0.652 10 30 BCEEMN N/C(CN1CCN(Cc2ccccc2)CC1)=N\O ZINC000019504205 181182112 /nfs/dbraw/zinc/18/21/12/181182112.db2.gz AFSJKWVTQALOBT-UHFFFAOYSA-N 0 1 248.330 0.551 10 30 BCEEMN C=C(Br)CNc1nc(N)n[nH]1 ZINC000168407693 355791185 /nfs/dbraw/zinc/79/11/85/355791185.db2.gz SQQSTVLTAAIADX-UHFFFAOYSA-N 0 1 218.058 0.707 10 30 BCEEMN CC(C)(O)CN1CCN(C(C)(C)C#N)CC1 ZINC000070995949 535308080 /nfs/dbraw/zinc/30/80/80/535308080.db2.gz JURPOXSWZCMYRM-UHFFFAOYSA-N 0 1 225.336 0.677 10 30 BCEEMN C[C@@H]1CCN[C@@H](C(C#N)S(C)(=O)=O)C1 ZINC000130361285 538588153 /nfs/dbraw/zinc/58/81/53/538588153.db2.gz RVTZEFSOGYWSKX-IWSPIJDZSA-N 0 1 216.306 0.311 10 30 BCEEMN C=CCCS(=O)(=O)N[C@H]1CCN(CC)C1 ZINC000360218499 134199348 /nfs/dbraw/zinc/19/93/48/134199348.db2.gz FTTOQKPRZUZITE-JTQLQIEISA-N 0 1 232.349 0.576 10 30 BCEEMN N#CCCNCCCN1CCCN(CCC#N)C1 ZINC000584612935 358277101 /nfs/dbraw/zinc/27/71/01/358277101.db2.gz VLNASCRVGMVBJP-UHFFFAOYSA-N 0 1 249.362 0.759 10 30 BCEEMN C=CCCS(=O)(=O)N1CCN2CCC[C@H]2C1 ZINC000246977840 359180157 /nfs/dbraw/zinc/18/01/57/359180157.db2.gz JMTYSVHGJUDNGN-NSHDSACASA-N 0 1 244.360 0.672 10 30 BCEEMN C[S@](=O)CC[C@]1(C#N)CCCNC1 ZINC000306583783 360482406 /nfs/dbraw/zinc/48/24/06/360482406.db2.gz PUZKOYHBSCWASP-ZANVPECISA-N 0 1 200.307 0.648 10 30 BCEEMN CN1CC[C@@H](N2CCC[C@H](C=O)C2)C1=O ZINC000070583979 361571171 /nfs/dbraw/zinc/57/11/71/361571171.db2.gz XCBQLVHPGGPITN-VHSXEESVSA-N 0 1 210.277 0.128 10 30 BCEEMN CC#CCN[C@H]1CCCS(=O)(=O)C1 ZINC000068941532 373095162 /nfs/dbraw/zinc/09/51/62/373095162.db2.gz FSMPYZNUTNYIIS-VIFPVBQESA-N 0 1 201.291 0.177 10 30 BCEEMN S=C(N/N=C/c1ccccc1)N1CCNCC1 ZINC000098085566 183310930 /nfs/dbraw/zinc/31/09/30/183310930.db2.gz YIIKQPGGLKOCGB-GXDHUFHOSA-N 0 1 248.355 0.800 10 30 BCEEMN C#CCCS(=O)(=O)N1CCN2CCC[C@H]2C1 ZINC000375320022 533073651 /nfs/dbraw/zinc/07/36/51/533073651.db2.gz OWMHNFIKXJWITO-NSHDSACASA-N 0 1 242.344 0.120 10 30 BCEEMN N#Cc1ccc(/C=C2\NC(=O)NC2=O)cc1 ZINC000005750181 384899671 /nfs/dbraw/zinc/89/96/71/384899671.db2.gz OBTKOWGJCLQKMO-UITAMQMPSA-N 0 1 213.196 0.739 10 30 BCEEMN CC#CCN[C@]1(C)CCS(=O)(=O)C1 ZINC000051663691 385875513 /nfs/dbraw/zinc/87/55/13/385875513.db2.gz BINYSUAYKDMCPV-SECBINFHSA-N 0 1 201.291 0.177 10 30 BCEEMN O=C1NC(=O)C(=CNc2ccccc2)C(=O)N1 ZINC000103235839 388582547 /nfs/dbraw/zinc/58/25/47/388582547.db2.gz BIWSNRSYSGWOGC-WUXMJOGZSA-N 0 1 231.211 0.371 10 30 BCEEMN N#Cc1ccncc1N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000403994243 388632544 /nfs/dbraw/zinc/63/25/44/388632544.db2.gz KMBINHJUJBWQGZ-YPMHNXCESA-N 0 1 244.298 0.520 10 30 BCEEMN C(=Nc1n[nH]c2ncnn12)c1ccco1 ZINC000254483083 388781837 /nfs/dbraw/zinc/78/18/37/388781837.db2.gz PWODXQSNWIWMFQ-UHFFFAOYSA-N 0 1 202.177 0.796 10 30 BCEEMN C(=Nc1nnc2[nH]cnn12)c1ccco1 ZINC000254483083 388781841 /nfs/dbraw/zinc/78/18/41/388781841.db2.gz PWODXQSNWIWMFQ-UHFFFAOYSA-N 0 1 202.177 0.796 10 30 BCEEMN CN1CCN(c2cccc(N)c2C#N)CC1 ZINC000035570404 132338463 /nfs/dbraw/zinc/33/84/63/132338463.db2.gz PAEDWGDWXDWOMH-UHFFFAOYSA-N 0 1 216.288 0.892 10 30 BCEEMN C=CC1CCN(C(=O)[C@H](N)COC)CC1 ZINC000261585719 135226788 /nfs/dbraw/zinc/22/67/88/135226788.db2.gz QOPPMFKTDMZGTQ-SNVBAGLBSA-N 0 1 212.293 0.385 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@@H+](C)CC1CCOCC1 ZINC000300945936 487559716 /nfs/dbraw/zinc/55/97/16/487559716.db2.gz FHGOFALNVXAOEX-SNVBAGLBSA-N 0 1 213.277 0.984 10 30 BCEEMN C#CCN[C@@]1(C(=O)[O-])CC[N@H+](C(C)C)C1 ZINC000051963780 166190424 /nfs/dbraw/zinc/19/04/24/166190424.db2.gz YWHLHNAWUJAFTH-NSHDSACASA-N 0 1 210.277 0.147 10 30 BCEEMN C#CC[NH2+][C@@](C)(C(=O)[O-])c1cccnc1 ZINC000041730911 166191439 /nfs/dbraw/zinc/19/14/39/166191439.db2.gz HLZPAHBWMMTMTA-LLVKDONJSA-N 0 1 204.229 0.604 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H]2OCC[C@@H]2C1 ZINC000652450891 411245114 /nfs/dbraw/zinc/24/51/14/411245114.db2.gz JSAYIQRUIFXHCT-BBBLOLIVSA-N 0 1 211.261 0.736 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H]2COC[C@H]2C1 ZINC000659802767 411458720 /nfs/dbraw/zinc/45/87/20/411458720.db2.gz VADLGRTXMYUZES-OPRDCNLKSA-N 0 1 211.261 0.594 10 30 BCEEMN CCNC(=O)CNC1=NCCCS1 ZINC000036779928 170042896 /nfs/dbraw/zinc/04/28/96/170042896.db2.gz WKJLZNDMTMUELX-UHFFFAOYSA-N 0 1 201.295 0.205 10 30 BCEEMN CCNC(=O)CCN1CCN([C@H](C)C#N)CC1 ZINC000104053940 170051565 /nfs/dbraw/zinc/05/15/65/170051565.db2.gz PCUOYXFYHXTRMV-LLVKDONJSA-N 0 1 238.335 0.042 10 30 BCEEMN CCN[C@](C)(C#N)CN1CCN(CC)[C@H](C)C1 ZINC000104132277 170170503 /nfs/dbraw/zinc/17/05/03/170170503.db2.gz JGENLJWOYSDKHU-CHWSQXEVSA-N 0 1 238.379 0.904 10 30 BCEEMN CCOC(=O)[C@H](C#N)c1cc(N)ccn1 ZINC000091369025 170263992 /nfs/dbraw/zinc/26/39/92/170263992.db2.gz UBYNRMXNGWYLNV-MRVPVSSYSA-N 0 1 205.217 0.834 10 30 BCEEMN CC[C@H](C#N)C(=O)N[C@H]1CN2CCC1CC2 ZINC000044811141 171218228 /nfs/dbraw/zinc/21/82/28/171218228.db2.gz NWAOZBOBJHZPPZ-KOLCDFICSA-N 0 1 221.304 0.747 10 30 BCEEMN CC[C@H](C#N)N1CCN(CCCCO)CC1 ZINC000070995582 171219895 /nfs/dbraw/zinc/21/98/95/171219895.db2.gz XFCLLYFSFQFWIK-GFCCVEGCSA-N 0 1 225.336 0.679 10 30 BCEEMN C=CC[C@H]1CCCN(C(=O)[C@@H](N)COC)C1 ZINC000662636909 412252804 /nfs/dbraw/zinc/25/28/04/412252804.db2.gz SRMGBBSASZJKQE-QWRGUYRKSA-N 0 1 226.320 0.775 10 30 BCEEMN C=CCC1(NC(=O)[C@H](N)COC)CCCC1 ZINC000662887968 412336047 /nfs/dbraw/zinc/33/60/47/412336047.db2.gz BSRRBJXZNFDWFZ-SNVBAGLBSA-N 0 1 226.320 0.965 10 30 BCEEMN CNC(=O)CCN[C@H]1CCCC[C@H]1C#N ZINC000054828124 173259964 /nfs/dbraw/zinc/25/99/64/173259964.db2.gz DEZFQPBKVNLKKQ-UWVGGRQHSA-N 0 1 209.293 0.794 10 30 BCEEMN CNC(=O)[C@@H](C)NCc1ccccc1OCC#N ZINC000042561704 173295319 /nfs/dbraw/zinc/29/53/19/173295319.db2.gz CQBFUDBGVAXGLQ-SNVBAGLBSA-N 0 1 247.298 0.813 10 30 BCEEMN CNC(=O)[C@H](C)NCc1ccccc1OCC#N ZINC000042561702 173302841 /nfs/dbraw/zinc/30/28/41/173302841.db2.gz CQBFUDBGVAXGLQ-JTQLQIEISA-N 0 1 247.298 0.813 10 30 BCEEMN C[C@@H]1CC[C@H](C(=O)C(C#N)C(=O)NC2CC2)O1 ZINC000121561868 588222216 /nfs/dbraw/zinc/22/22/16/588222216.db2.gz CAOBIFIGBKHPMX-SZEHBUNVSA-N 0 1 236.271 0.541 10 30 BCEEMN C#CCNC(=O)[C@H]1CCc2[nH]c(C)nc2C1 ZINC000220622500 592318807 /nfs/dbraw/zinc/31/88/07/592318807.db2.gz SDNDEVMEFNVNBM-VIFPVBQESA-N 0 1 217.272 0.572 10 30 BCEEMN C#CCNC(=O)[C@H](C)N1CCC[C@@H](C(C)=O)C1 ZINC000224872193 640644648 /nfs/dbraw/zinc/64/46/48/640644648.db2.gz ODXHSSFSZHHQBG-CMPLNLGQSA-N 0 1 236.315 0.425 10 30 BCEEMN C[C@@H]1CC[C@H](C(=O)C(C#N)C(=O)NC2CC2)O1 ZINC000248110599 644664313 /nfs/dbraw/zinc/66/43/13/644664313.db2.gz CAOBIFIGBKHPMX-FKTZTGRPSA-N 0 1 236.271 0.541 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@@H+](C)CC(C)(C)S(C)(=O)=O ZINC000713992200 712476635 /nfs/dbraw/zinc/47/66/35/712476635.db2.gz MHHYNENBBDLBHQ-QMMMGPOBSA-N 0 1 249.332 0.381 10 30 BCEEMN NN=C(N)Nc1cncc(Br)c1 ZINC000300761182 398160424 /nfs/dbraw/zinc/16/04/24/398160424.db2.gz MJOAIXLELQSIDF-UHFFFAOYSA-N 0 1 230.069 0.444 10 30 BCEEMN Cc1ccc(C#N)cc1NC(=O)[C@@H]1CNCCO1 ZINC000050430436 178367939 /nfs/dbraw/zinc/36/79/39/178367939.db2.gz TVBGISOXDOYTLG-LBPRGKRZSA-N 0 1 245.282 0.794 10 30 BCEEMN CCO[C@H]1C[C@@H](N/C(N)=N/O)C1(C)C ZINC000233776443 342881824 /nfs/dbraw/zinc/88/18/24/342881824.db2.gz FNCRNKQADUGSSO-RQJHMYQMSA-N 0 1 201.270 0.484 10 30 BCEEMN C[C@@H]1CN(C[C@]2(C=O)CCOC2)CCO1 ZINC000051175467 346975077 /nfs/dbraw/zinc/97/50/77/346975077.db2.gz OETWESKUMZZYLF-MNOVXSKESA-N 0 1 213.277 0.313 10 30 BCEEMN CC#CCNc1nc[nH]c(=O)c1Br ZINC000165898726 344196400 /nfs/dbraw/zinc/19/64/00/344196400.db2.gz FDXVGKNIVVAIDC-UHFFFAOYSA-N 0 1 242.076 0.968 10 30 BCEEMN N#C[C@@H]1CCCC[C@H]1NCCn1cncn1 ZINC000381124061 344478258 /nfs/dbraw/zinc/47/82/58/344478258.db2.gz FUQLRCOAZNKMRK-WDEREUQCSA-N 0 1 219.292 0.950 10 30 BCEEMN N#Cc1c(N)cc(=O)[nH]c1N1CCCC1 ZINC000675053202 537863356 /nfs/dbraw/zinc/86/33/56/537863356.db2.gz HMIIOOFLLFMYHZ-UHFFFAOYSA-N 0 1 204.233 0.841 10 30 BCEEMN C[C@H](S)C(=O)N1CCCN(C)CC1 ZINC000235548463 344938002 /nfs/dbraw/zinc/93/80/02/344938002.db2.gz WVBRGKGBPUGLDX-QMMMGPOBSA-N 0 1 202.323 0.469 10 30 BCEEMN CC(C)(C)OC(=O)N[C@]1(C#N)CCNC1 ZINC000238198790 344985456 /nfs/dbraw/zinc/98/54/56/344985456.db2.gz WTYGYFUSINKZQW-JTQLQIEISA-N 0 1 211.265 0.767 10 30 BCEEMN CC#CCCN1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000155820599 345107661 /nfs/dbraw/zinc/10/76/61/345107661.db2.gz OMYVFWXLQZCZOI-LLVKDONJSA-N 0 1 234.303 0.900 10 30 BCEEMN COC[C@@H](O)CN[C@H]1CCCC[C@@H]1C#N ZINC000070590275 345788843 /nfs/dbraw/zinc/78/88/43/345788843.db2.gz YETMZOIMGJUQOK-VWYCJHECSA-N 0 1 212.293 0.666 10 30 BCEEMN C#CCN(C)c1nc[nH]c(=O)c1Br ZINC000166825330 345844744 /nfs/dbraw/zinc/84/47/44/345844744.db2.gz VRCACTDFGLGFHK-UHFFFAOYSA-N 0 1 242.076 0.602 10 30 BCEEMN CC#CCC(=O)C[C@H]1CN(C)CC[N@H+]1C ZINC000149321318 346503923 /nfs/dbraw/zinc/50/39/23/346503923.db2.gz UAJFEFQQKKOLMJ-NSHDSACASA-N 0 1 208.305 0.605 10 30 BCEEMN COc1ccc(Cl)c(NC(N)=NN)c1 ZINC000164591321 346611508 /nfs/dbraw/zinc/61/15/08/346611508.db2.gz IHUSSJPMXYVIJN-UHFFFAOYSA-N 0 1 214.656 0.949 10 30 BCEEMN Cc1cc(NC[C@@H]2COCCN2)cc(C#N)n1 ZINC000308245297 346764652 /nfs/dbraw/zinc/76/46/52/346764652.db2.gz RIHVYOIOMJCRIJ-GFCCVEGCSA-N 0 1 232.287 0.662 10 30 BCEEMN N#CC1C(=O)NC(=S)NC12CCCC2 ZINC000196307189 347867850 /nfs/dbraw/zinc/86/78/50/347867850.db2.gz OFOVTEBJJOXKPS-LURJTMIESA-N 0 1 209.274 0.443 10 30 BCEEMN N#C[C@H]1C(=O)NC(=S)NC12CCCC2 ZINC000196307189 347867853 /nfs/dbraw/zinc/86/78/53/347867853.db2.gz OFOVTEBJJOXKPS-LURJTMIESA-N 0 1 209.274 0.443 10 30 BCEEMN N#Cc1csc(CNCC2CC(O)C2)n1 ZINC000385992720 362921088 /nfs/dbraw/zinc/92/10/88/362921088.db2.gz JHIFDZWKNKXMNU-UHFFFAOYSA-N 0 1 223.301 0.875 10 30 BCEEMN C=CCCSCCNC(=O)[C@@H](N)COC ZINC000595940963 348410374 /nfs/dbraw/zinc/41/03/74/348410374.db2.gz XBCJFJHWMGDCEU-VIFPVBQESA-N 0 1 232.349 0.386 10 30 BCEEMN N#Cc1ccc(CN[C@@H]2CCOC[C@@H]2O)o1 ZINC000599010538 349076134 /nfs/dbraw/zinc/07/61/34/349076134.db2.gz ANHPBGFLZGKOKQ-MNOVXSKESA-N 0 1 222.244 0.391 10 30 BCEEMN C[C@H](N[C@H]1CCCC[C@H]1O)C(N)=NO ZINC000252465002 350912236 /nfs/dbraw/zinc/91/22/36/350912236.db2.gz RLYMQJGDDHPEBC-BIIVOSGPSA-N 0 1 201.270 0.014 10 30 BCEEMN Cc1nc(CNC(=O)C#CBr)n[nH]1 ZINC000307027414 351435200 /nfs/dbraw/zinc/43/52/00/351435200.db2.gz LONIQGNBGITURU-UHFFFAOYSA-N 0 1 243.064 0.085 10 30 BCEEMN C[C@H](NC(=O)C#CBr)c1nnc[nH]1 ZINC000307307000 351931683 /nfs/dbraw/zinc/93/16/83/351931683.db2.gz YJJLYDQFEHGKTL-YFKPBYRVSA-N 0 1 243.064 0.338 10 30 BCEEMN N#C[C@@H]1CCCC[C@@H]1NCCN1C(=O)CCC1=O ZINC000405491162 352411978 /nfs/dbraw/zinc/41/19/78/352411978.db2.gz OMFAMOFPSLPZLZ-QWRGUYRKSA-N 0 1 249.314 0.807 10 30 BCEEMN N#CCn1nnc(CN)c1C(F)(F)F ZINC000062296057 181053153 /nfs/dbraw/zinc/05/31/53/181053153.db2.gz MUGCLGXWPBVULS-UHFFFAOYSA-N 0 1 205.143 0.279 10 30 BCEEMN N#CC1N=CC=C([N+](=O)[O-])[C@@H]1OC1CC1 ZINC000095735696 181061789 /nfs/dbraw/zinc/06/17/89/181061789.db2.gz WOWWMZRITXADCY-IONNQARKSA-N 0 1 207.189 0.671 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@@H+]1CCCN(C)C[C@@H]1C ZINC000301048669 363382807 /nfs/dbraw/zinc/38/28/07/363382807.db2.gz QRJNMCQLCCCEBH-UWVGGRQHSA-N 0 1 212.293 0.652 10 30 BCEEMN C[C@@]1(O)CCC[C@]1(C)SC(N)=NN ZINC000306248633 359445923 /nfs/dbraw/zinc/44/59/23/359445923.db2.gz XNESFXQTVYPBSB-SFYZADRCSA-N 0 1 203.311 0.602 10 30 BCEEMN C[C@@]1(O)CCC[C@@]1(C)SC(N)=NN ZINC000306248630 359446110 /nfs/dbraw/zinc/44/61/10/359446110.db2.gz XNESFXQTVYPBSB-HTQZYQBOSA-N 0 1 203.311 0.602 10 30 BCEEMN CSC1CCN([C@H](C)/C(N)=N/O)CC1 ZINC000300831518 360531468 /nfs/dbraw/zinc/53/14/68/360531468.db2.gz KKKQPEHWMBBBEA-SSDOTTSWSA-N 0 1 217.338 0.949 10 30 BCEEMN CC=C(C)C(O)=C(C(=O)[O-])[C@@H](O)C[N+](C)(C)C ZINC000144088014 368413523 /nfs/dbraw/zinc/41/35/23/368413523.db2.gz RGEBNKQYHYKHSJ-JSJQHLISSA-O 0 1 244.311 0.290 10 30 BCEEMN N/C(=N\O)c1nccc(OCC(F)(F)F)n1 ZINC000112953714 368881293 /nfs/dbraw/zinc/88/12/93/368881293.db2.gz BZILPSZPTRQDRS-UHFFFAOYSA-N 0 1 236.153 0.512 10 30 BCEEMN N#C[C@@H]1CCC[C@@H]1NC[C@@H]1CCC(=O)N1 ZINC000070628405 384601829 /nfs/dbraw/zinc/60/18/29/384601829.db2.gz BTBFKTFMXLLNRQ-GUBZILKMSA-N 0 1 207.277 0.547 10 30 BCEEMN C#CCNC(=O)CNc1nc(C(C)C)no1 ZINC000302760872 385016707 /nfs/dbraw/zinc/01/67/07/385016707.db2.gz XGKSRRYAHLDOSY-UHFFFAOYSA-N 0 1 222.248 0.354 10 30 BCEEMN CC#CCN[C@@]1(C)CCS(=O)(=O)C1 ZINC000051663693 385875255 /nfs/dbraw/zinc/87/52/55/385875255.db2.gz BINYSUAYKDMCPV-VIFPVBQESA-N 0 1 201.291 0.177 10 30 BCEEMN C=CCNC(=O)CN1C[C@H](O)CC[C@@H]1C ZINC000399178496 386437786 /nfs/dbraw/zinc/43/77/86/386437786.db2.gz RINZLEZFMPPKRF-VHSXEESVSA-N 0 1 212.293 0.134 10 30 BCEEMN N#Cc1ccc(CN[C@@H]2CCCNC2=O)cc1 ZINC000050394160 387047961 /nfs/dbraw/zinc/04/79/61/387047961.db2.gz MVQSVANGDJZOEM-GFCCVEGCSA-N 0 1 229.283 0.926 10 30 BCEEMN CN(C)C1CN(C(=O)Cc2ccc(C#N)cc2)C1 ZINC000270884760 388368621 /nfs/dbraw/zinc/36/86/21/388368621.db2.gz ZGBDNWPXPHWEOU-UHFFFAOYSA-N 0 1 243.310 0.873 10 30 BCEEMN N#C[C@H]1CCC[C@H]1NCCN1C(=O)CCC1=O ZINC000342793818 388498966 /nfs/dbraw/zinc/49/89/66/388498966.db2.gz JYDIEHUKQQHWSX-NXEZZACHSA-N 0 1 235.287 0.417 10 30 BCEEMN N#C[C@H]1CCC[C@@H]1NCCN1C(=O)CCC1=O ZINC000342794178 388499381 /nfs/dbraw/zinc/49/93/81/388499381.db2.gz JYDIEHUKQQHWSX-ZJUUUORDSA-N 0 1 235.287 0.417 10 30 BCEEMN O=C1NC(=O)C(=CNc2cccc(O)c2)C(=O)N1 ZINC000103235852 388582555 /nfs/dbraw/zinc/58/25/55/388582555.db2.gz VWMOHDARFHXOSY-LFYBBSHMSA-N 0 1 247.210 0.077 10 30 BCEEMN CC[N@H+]1CCC[C@@H](NC(=O)NC[C@H](C)C#N)C1 ZINC000248430379 388680541 /nfs/dbraw/zinc/68/05/41/388680541.db2.gz BRPHSWCGNMDDKW-GHMZBOCLSA-N 0 1 238.335 0.930 10 30 BCEEMN C[C@H](C#N)N1CCN(CC(C)(C)O)CC1 ZINC000070995420 135017006 /nfs/dbraw/zinc/01/70/06/135017006.db2.gz WLPHHFFNFJTPOS-SNVBAGLBSA-N 0 1 211.309 0.287 10 30 BCEEMN CC(C)NCc1nccn1CC(=O)NCC#N ZINC000051014735 167123337 /nfs/dbraw/zinc/12/33/37/167123337.db2.gz YVINVURBXZENHT-UHFFFAOYSA-N 0 1 235.291 0.021 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@H](COC)C1 ZINC000301011590 487567444 /nfs/dbraw/zinc/56/74/44/487567444.db2.gz GIHIJKPWIOXREK-UWVGGRQHSA-N 0 1 213.277 0.984 10 30 BCEEMN C#CC[NH2+][C@](C)(C(=O)[O-])c1ccc(O)cc1 ZINC000051963642 166192490 /nfs/dbraw/zinc/19/24/90/166192490.db2.gz MQSUTNXUWBOKAD-LBPRGKRZSA-N 0 1 219.240 0.915 10 30 BCEEMN C=CCNC(=O)[C@@H](C)[N@H+](CC)CC(=O)[O-] ZINC000038018095 166382159 /nfs/dbraw/zinc/38/21/59/166382159.db2.gz WLAHQPSRZBBTCA-MRVPVSSYSA-N 0 1 214.265 0.084 10 30 BCEEMN C=CCNC(=O)[C@@H](C)[N@@H+](CC)CC(=O)[O-] ZINC000038018095 166382160 /nfs/dbraw/zinc/38/21/60/166382160.db2.gz WLAHQPSRZBBTCA-MRVPVSSYSA-N 0 1 214.265 0.084 10 30 BCEEMN C=CCNC(=O)[C@H](C)[N@@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035297314 166386391 /nfs/dbraw/zinc/38/63/91/166386391.db2.gz UVBBQSUDVTYWQB-VHSXEESVSA-N 0 1 240.303 0.616 10 30 BCEEMN C=CCNC(=O)[C@H](C)[N@H+]1CCCC[C@@H]1C(=O)[O-] ZINC000035297314 166386394 /nfs/dbraw/zinc/38/63/94/166386394.db2.gz UVBBQSUDVTYWQB-VHSXEESVSA-N 0 1 240.303 0.616 10 30 BCEEMN CN1CC[C@H](Oc2cc(N)ncc2C#N)C1 ZINC000584633213 411896781 /nfs/dbraw/zinc/89/67/81/411896781.db2.gz WEXAADVAVBAXPC-VIFPVBQESA-N 0 1 218.260 0.618 10 30 BCEEMN C=CCN(C(=O)[C@@H](N)COC)[C@H](C)COC ZINC000662855469 412325320 /nfs/dbraw/zinc/32/53/20/412325320.db2.gz UQQSOFPGHUKTFI-ZJUUUORDSA-N 0 1 230.308 0.010 10 30 BCEEMN C=CCCC(C)(C)NC(=O)[C@H](N)COC ZINC000662954513 412353567 /nfs/dbraw/zinc/35/35/67/412353567.db2.gz VZZKNTZCJLEUHW-SECBINFHSA-N 0 1 214.309 0.821 10 30 BCEEMN CN1CC[C@@H](Nc2nccnc2C#N)C1 ZINC000054377859 173125234 /nfs/dbraw/zinc/12/52/34/173125234.db2.gz QYVURMAULFIDGU-MRVPVSSYSA-N 0 1 203.249 0.464 10 30 BCEEMN COc1ccc(C=NNC(=N)N)cc1[N+](=O)[O-] ZINC000048860848 175049638 /nfs/dbraw/zinc/04/96/38/175049638.db2.gz QGARKUOFULRQDT-XGICHPGQSA-N 0 1 237.219 0.420 10 30 BCEEMN C[C@H]1CN(CC/C(N)=N/O)C[C@H](C)O1 ZINC000019427445 177245169 /nfs/dbraw/zinc/24/51/69/177245169.db2.gz YZECBNJJKGZJLE-YUMQZZPRSA-N 0 1 201.270 0.232 10 30 BCEEMN C[C@H]1NC(=O)CC[C@@H]1NCc1ccc(C#N)o1 ZINC000281516436 177393360 /nfs/dbraw/zinc/39/33/60/177393360.db2.gz AKIQQXDBLLOAMF-KCJUWKMLSA-N 0 1 233.271 0.908 10 30 BCEEMN C[C@H]1NC(=O)CC[C@H]1NCc1ccc(C#N)o1 ZINC000281516440 177393951 /nfs/dbraw/zinc/39/39/51/177393951.db2.gz AKIQQXDBLLOAMF-LDYMZIIASA-N 0 1 233.271 0.908 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@H](COCC)C1 ZINC000652435223 487950447 /nfs/dbraw/zinc/95/04/47/487950447.db2.gz VSEHGGDCENJYQG-NXEZZACHSA-N 0 1 213.277 0.984 10 30 BCEEMN C#CCN1CCN(CCOCC)[C@@H](C)C1 ZINC000105834821 323192478 /nfs/dbraw/zinc/19/24/78/323192478.db2.gz NZTGAFKDSGYCQV-LBPRGKRZSA-N 0 1 210.321 0.662 10 30 BCEEMN C=CCNC(=O)C[N@@H+]1C[C@@H]2CC[C@@H](O)C[C@@H]2C1 ZINC000398874641 323194058 /nfs/dbraw/zinc/19/40/58/323194058.db2.gz FDKQRAYDIBJRQC-QJPTWQEYSA-N 0 1 238.331 0.381 10 30 BCEEMN C=CCN1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000173681610 534849896 /nfs/dbraw/zinc/84/98/96/534849896.db2.gz DTUNRDMZAKNDER-SECBINFHSA-N 0 1 208.265 0.672 10 30 BCEEMN N[C@@H](CO)C(=O)C=C(O)C=Cc1ccc(O)cc1 ZINC000299754656 527332267 /nfs/dbraw/zinc/33/22/67/527332267.db2.gz DQJOJKCZSIKTRB-UXONFWTHSA-N 0 1 249.266 0.253 10 30 BCEEMN N#Cc1c(N)cc(=O)[nH]c1N1CCOCC1 ZINC000675054151 566416522 /nfs/dbraw/zinc/41/65/22/566416522.db2.gz MBMHENWDGFSFSZ-UHFFFAOYSA-N 0 1 220.232 0.078 10 30 BCEEMN C#CCCNC(=O)[C@@H]1CCc2[nH]c(C)nc2C1 ZINC000220623045 592318629 /nfs/dbraw/zinc/31/86/29/592318629.db2.gz GJLIMCNVABNPMK-SNVBAGLBSA-N 0 1 231.299 0.963 10 30 BCEEMN C=CCNC(=O)CN1C[C@H](C)[C@@H](C(=O)OC)C1 ZINC000094996869 631583802 /nfs/dbraw/zinc/58/38/02/631583802.db2.gz JWICNYOVQNUSPR-UWVGGRQHSA-N 0 1 240.303 0.030 10 30 BCEEMN CC1CC(C(=O)N[C@H]2CNC[C@@H]2C#N)C1 ZINC000309489758 632419514 /nfs/dbraw/zinc/41/95/14/632419514.db2.gz HZAXPVRUFXNUHX-QLEHZGMVSA-N 0 1 207.277 0.260 10 30 BCEEMN C#CCNC(=O)[C@@H](C)N1CCC[C@@H](C(C)=O)C1 ZINC000224872156 640644478 /nfs/dbraw/zinc/64/44/78/640644478.db2.gz ODXHSSFSZHHQBG-ZYHUDNBSSA-N 0 1 236.315 0.425 10 30 BCEEMN C=CCNC(=O)C[N@@H+]1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000094996868 644737375 /nfs/dbraw/zinc/73/73/75/644737375.db2.gz JWICNYOVQNUSPR-ZJUUUORDSA-N 0 1 240.303 0.030 10 30 BCEEMN C=CCNC(=O)CN1C[C@H](C(=O)OC)[C@H](C)C1 ZINC000094996868 644737380 /nfs/dbraw/zinc/73/73/80/644737380.db2.gz JWICNYOVQNUSPR-ZJUUUORDSA-N 0 1 240.303 0.030 10 30 BCEEMN C[C@H](O)[C@H](O)CN[C@H]1CCCC[C@H]1C#N ZINC000717357916 712650539 /nfs/dbraw/zinc/65/05/39/712650539.db2.gz GLFFJOOCJMJXCW-XWLWVQCSSA-N 0 1 212.293 0.400 10 30 BCEEMN CC#CCN1CCC[C@](O)(Cc2nncn2C)C1 ZINC000888076972 711599654 /nfs/dbraw/zinc/59/96/54/711599654.db2.gz AIQYFAZASCQKDU-ZDUSSCGKSA-N 0 1 248.330 0.208 10 30 BCEEMN C#CCCCS(=O)(=O)N1CC[C@H](N(C)C)C1 ZINC000710254663 711761028 /nfs/dbraw/zinc/76/10/28/711761028.db2.gz HEOJUCUOHJMXNY-NSHDSACASA-N 0 1 244.360 0.366 10 30 BCEEMN C[N+](C)(C)[C@@H](Cc1cnc(SO)[nH]1)C(=O)[O-] ZINC000936069449 717195279 /nfs/dbraw/zinc/19/52/79/717195279.db2.gz ZLPHHLCGSBYNCO-ZETCQYMHSA-O 0 1 246.312 0.677 10 30 in-vitro BCEEMN C#CCSCC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956884 538901731 /nfs/dbraw/zinc/90/17/31/538901731.db2.gz HZRVUFMPPDSWEA-UHFFFAOYSA-N 0 1 223.244 0.662 10 30 BCEEMN CCO[C@@H]1C[C@H](N/C(N)=N/O)C1(C)C ZINC000233762502 342881393 /nfs/dbraw/zinc/88/13/93/342881393.db2.gz FNCRNKQADUGSSO-NKWVEPMBSA-N 0 1 201.270 0.484 10 30 BCEEMN C[C@@H]1CN(C)CCCN1C(=O)CS ZINC000235286608 398336837 /nfs/dbraw/zinc/33/68/37/398336837.db2.gz GGSWTUDLFVWKKY-MRVPVSSYSA-N 0 1 202.323 0.469 10 30 BCEEMN C#CCN[C@H](C)c1c(C)nc(C)[nH]c1=O ZINC000037484063 166192738 /nfs/dbraw/zinc/19/27/38/166192738.db2.gz VIFJIUQAPFXICD-SSDOTTSWSA-N 0 1 205.261 0.671 10 30 BCEEMN N#CCS(=O)(=O)Nc1ccc(F)nc1 ZINC000236202096 344317395 /nfs/dbraw/zinc/31/73/95/344317395.db2.gz ZMXMWAKZYDIWPW-UHFFFAOYSA-N 0 1 215.209 0.486 10 30 BCEEMN C#CC[C@H](N)C(=O)Nc1ncc(C)s1 ZINC000128038394 344721309 /nfs/dbraw/zinc/72/13/09/344721309.db2.gz GSVNUXLXWMDBGU-ZETCQYMHSA-N 0 1 209.274 0.741 10 30 BCEEMN C[C@H](CC#N)NC(=O)[C@H]1CSCCN1 ZINC000126884796 345144589 /nfs/dbraw/zinc/14/45/89/345144589.db2.gz NFFWLBKWCQDSCS-HTQZYQBOSA-N 0 1 213.306 0.110 10 30 BCEEMN C#CCNc1nc[nH]c(=O)c1Br ZINC000163844678 345775870 /nfs/dbraw/zinc/77/58/70/345775870.db2.gz QQZYVLFRIJABQA-UHFFFAOYSA-N 0 1 228.049 0.578 10 30 BCEEMN CC=C(C)C(O)=C(C(=O)[O-])[C@@H](O)C[N+](C)(C)C ZINC000144088187 345917136 /nfs/dbraw/zinc/91/71/36/345917136.db2.gz RGEBNKQYHYKHSJ-OKJFYCPLSA-O 0 1 244.311 0.290 10 30 BCEEMN CC=C(C)C(O)=C(C(=O)[O-])[C@H](O)C[N+](C)(C)C ZINC000144087847 345917297 /nfs/dbraw/zinc/91/72/97/345917297.db2.gz RGEBNKQYHYKHSJ-ZQMPTTJKSA-O 0 1 244.311 0.290 10 30 BCEEMN N#Cc1ccc(NC[C@H]2COCCN2)cn1 ZINC000236165247 346203906 /nfs/dbraw/zinc/20/39/06/346203906.db2.gz MYWPRTOKLRLBRG-NSHDSACASA-N 0 1 218.260 0.354 10 30 BCEEMN N#CC1C(=O)NC(=S)NC12CCCCC2 ZINC000196307197 347496793 /nfs/dbraw/zinc/49/67/93/347496793.db2.gz WABRUFLYYQRPGR-SSDOTTSWSA-N 0 1 223.301 0.833 10 30 BCEEMN N#C[C@@H]1C(=O)NC(=S)NC12CCCCC2 ZINC000196307197 347496795 /nfs/dbraw/zinc/49/67/95/347496795.db2.gz WABRUFLYYQRPGR-SSDOTTSWSA-N 0 1 223.301 0.833 10 30 BCEEMN CC[C@@H](C)N1CCO[C@@H](/C(N)=N/O)C1 ZINC000226175875 350405204 /nfs/dbraw/zinc/40/52/04/350405204.db2.gz YQYIUVWMOXJQSQ-HTQZYQBOSA-N 0 1 201.270 0.232 10 30 BCEEMN C[C@@H]1CSCCN(C/C(N)=N/O)C1 ZINC000307376187 352476337 /nfs/dbraw/zinc/47/63/37/352476337.db2.gz BNWJGDPVLFTTFA-ZETCQYMHSA-N 0 1 203.311 0.418 10 30 BCEEMN CN1CC[C@H](NC(=O)C#CBr)C1 ZINC000307537628 352643310 /nfs/dbraw/zinc/64/33/10/352643310.db2.gz VKDCPZKRYQUEQZ-ZETCQYMHSA-N 0 1 231.093 0.163 10 30 BCEEMN C=CCNC(=O)C[N@@H+]1CC[C@](CC)(C(=O)[O-])C1 ZINC000062937455 166367791 /nfs/dbraw/zinc/36/77/91/166367791.db2.gz PDTSLKZQHDIMRJ-LBPRGKRZSA-N 0 1 240.303 0.475 10 30 BCEEMN C#CCN(C)CCn1ccc(=O)c(O)c1C ZINC000038867625 188178845 /nfs/dbraw/zinc/17/88/45/188178845.db2.gz XYVJOKBENHERGK-UHFFFAOYSA-N 0 1 220.272 0.427 10 30 BCEEMN N#C[C@@H]1CCCCC[C@@H]1NCCC(N)=O ZINC000054825256 181058207 /nfs/dbraw/zinc/05/82/07/181058207.db2.gz AHTNNJVAHVOHEP-UWVGGRQHSA-N 0 1 209.293 0.924 10 30 BCEEMN N#C[C@H]1CCC[C@@H]1NC1CCS(=O)(=O)CC1 ZINC000054825383 181068411 /nfs/dbraw/zinc/06/84/11/181068411.db2.gz IIHQTGWBMUBITK-KOLCDFICSA-N 0 1 242.344 0.845 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@@H+]1CCCN(C)C[C@@H]1C ZINC000301048670 363382347 /nfs/dbraw/zinc/38/23/47/363382347.db2.gz QRJNMCQLCCCEBH-VHSXEESVSA-N 0 1 212.293 0.652 10 30 BCEEMN C=C(Cl)Cn1nncc1[C@@H](N)COC ZINC000675081066 538521163 /nfs/dbraw/zinc/52/11/63/538521163.db2.gz FCEMQJYCKNOXQE-ZETCQYMHSA-N 0 1 216.672 0.677 10 30 BCEEMN C[NH+]1CCN(C2CC(C#CC(=O)[O-])C2)CC1 ZINC000685950710 538893749 /nfs/dbraw/zinc/89/37/49/538893749.db2.gz WIWRYNWNEQZLNP-UHFFFAOYSA-N 0 1 222.288 0.100 10 30 BCEEMN C[C@@H]1CNCC[N@@H+]1C1CC(C#CC(=O)[O-])C1 ZINC000685950769 538894772 /nfs/dbraw/zinc/89/47/72/538894772.db2.gz YSTPBHPAQOVESP-KPPDAEKUSA-N 0 1 222.288 0.147 10 30 BCEEMN C[C@@H]1CNCC[N@H+]1C1CC(C#CC(=O)[O-])C1 ZINC000685950769 538894773 /nfs/dbraw/zinc/89/47/73/538894773.db2.gz YSTPBHPAQOVESP-KPPDAEKUSA-N 0 1 222.288 0.147 10 30 BCEEMN O=CCNCCC(=O)OCc1ccccc1 ZINC000584610854 358274382 /nfs/dbraw/zinc/27/43/82/358274382.db2.gz MPCDSYSAQJIFQZ-UHFFFAOYSA-N 0 1 221.256 0.908 10 30 BCEEMN C=CCNC(=O)CN1CC[C@H](c2cnn(C)c2)C1 ZINC000116320090 358450457 /nfs/dbraw/zinc/45/04/57/358450457.db2.gz UWSUTBBYZNCWMM-NSHDSACASA-N 0 1 248.330 0.512 10 30 BCEEMN COC[C@H](O)CN[C@@H]1CCCC[C@H]1C#N ZINC000250484155 369533949 /nfs/dbraw/zinc/53/39/49/369533949.db2.gz YETMZOIMGJUQOK-HBNTYKKESA-N 0 1 212.293 0.666 10 30 BCEEMN C=C[C@H](C)NC(=O)[C@H]1CSCCN1 ZINC000229221882 372128697 /nfs/dbraw/zinc/12/86/97/372128697.db2.gz JGDCYCVLXFTZQX-JGVFFNPUSA-N 0 1 200.307 0.382 10 30 BCEEMN C[C@@H](C#N)CSc1nc(N)cc(N)n1 ZINC000040419182 373250489 /nfs/dbraw/zinc/25/04/89/373250489.db2.gz WZDBAGXURKMJJP-YFKPBYRVSA-N 0 1 209.278 0.893 10 30 BCEEMN N#C[C@@H]1CCCC[C@@H]1NC[C@@H]1CCC(=O)N1 ZINC000070628284 384601901 /nfs/dbraw/zinc/60/19/01/384601901.db2.gz XTAFWHQLFQHFGD-DCAQKATOSA-N 0 1 221.304 0.937 10 30 BCEEMN C#CCN1CCCN(c2ccc(C)nn2)CC1 ZINC000105800966 533151647 /nfs/dbraw/zinc/15/16/47/533151647.db2.gz IUYGTSCRTIERGA-UHFFFAOYSA-N 0 1 230.315 0.930 10 30 BCEEMN CCCCCCCCNC(=O)[C@H](N)CO ZINC000106198970 386230438 /nfs/dbraw/zinc/23/04/38/386230438.db2.gz UERKQFPRZJAJTN-SNVBAGLBSA-N 0 1 216.325 0.783 10 30 BCEEMN N#Cc1ccncc1N1CC[C@H]2OCCN[C@@H]2C1 ZINC000403994241 388631707 /nfs/dbraw/zinc/63/17/07/388631707.db2.gz KMBINHJUJBWQGZ-DGCLKSJQSA-N 0 1 244.298 0.520 10 30 BCEEMN C=C(C)CS(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000189587870 388639727 /nfs/dbraw/zinc/63/97/27/388639727.db2.gz NNDZULJVDOGFSA-SNVBAGLBSA-N 0 1 232.349 0.528 10 30 BCEEMN N[C@@H]1Cc2c(Cl)cccc2N(O)C1=O ZINC000039188731 132350714 /nfs/dbraw/zinc/35/07/14/132350714.db2.gz GWPBRSYWMWWJNP-SSDOTTSWSA-N 0 1 212.636 0.946 10 30 BCEEMN C=CCNC(=O)N1CCN(C[C@@H](C)O)[C@H](C)C1 ZINC000184208579 134359716 /nfs/dbraw/zinc/35/97/16/134359716.db2.gz NZFQIHLGAQKVOZ-GHMZBOCLSA-N 0 1 241.335 0.269 10 30 BCEEMN CC[C@H](O)CN1CCN([C@H](C)C#N)CC1 ZINC000070995426 135016496 /nfs/dbraw/zinc/01/64/96/135016496.db2.gz HUQGEQIYWYYQSI-MNOVXSKESA-N 0 1 211.309 0.287 10 30 BCEEMN N#Cc1csc(CN[C@H]2CCCNC2=O)c1 ZINC000086500251 135087361 /nfs/dbraw/zinc/08/73/61/135087361.db2.gz HYNIGXULLVUPLD-JTQLQIEISA-N 0 1 235.312 0.988 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@@H+](C)C[C@@H]1CCCOC1 ZINC000301011052 487567461 /nfs/dbraw/zinc/56/74/61/487567461.db2.gz GENCASPFIXLZFY-UWVGGRQHSA-N 0 1 213.277 0.984 10 30 BCEEMN C#CCCN1CCC[N@H+](CC(=O)[O-])CC1 ZINC000061146439 166136673 /nfs/dbraw/zinc/13/66/73/166136673.db2.gz XARRIZYUCHZQOC-UHFFFAOYSA-N 0 1 210.277 0.102 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@@H+](C)C[C@@H]1CCCOC1 ZINC000301011053 487618588 /nfs/dbraw/zinc/61/85/88/487618588.db2.gz GENCASPFIXLZFY-VHSXEESVSA-N 0 1 213.277 0.984 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@@H]2OCC[C@@H]2C1 ZINC000652450892 411245955 /nfs/dbraw/zinc/24/59/55/411245955.db2.gz JSAYIQRUIFXHCT-UTLUCORTSA-N 0 1 211.261 0.736 10 30 BCEEMN CCN[C@@](C)(C#N)CN1CC[N@@H+](CC)[C@H](C)C1 ZINC000104132281 170155410 /nfs/dbraw/zinc/15/54/10/170155410.db2.gz JGENLJWOYSDKHU-OLZOCXBDSA-N 0 1 238.379 0.904 10 30 BCEEMN CCN[C@@](C)(C#N)CN1CCN(CC)[C@H](C)C1 ZINC000104132281 170155412 /nfs/dbraw/zinc/15/54/12/170155412.db2.gz JGENLJWOYSDKHU-OLZOCXBDSA-N 0 1 238.379 0.904 10 30 BCEEMN C=CCN(C(=O)[C@H](N)COC)[C@H](C)COC ZINC000662855466 412325825 /nfs/dbraw/zinc/32/58/25/412325825.db2.gz UQQSOFPGHUKTFI-NXEZZACHSA-N 0 1 230.308 0.010 10 30 BCEEMN CN1CCN(Cc2ccccc2/C(N)=N/O)CC1 ZINC000019480391 173088192 /nfs/dbraw/zinc/08/81/92/173088192.db2.gz ZMTPBEPTLYWOPP-UHFFFAOYSA-N 0 1 248.330 0.529 10 30 BCEEMN CN1CCN(Nc2ccc(C#N)cn2)CC1 ZINC000075409625 173093306 /nfs/dbraw/zinc/09/33/06/173093306.db2.gz YEUBBSKUKMVBNN-UHFFFAOYSA-N 0 1 217.276 0.528 10 30 BCEEMN COCCCN1CCN(C(C)(C)C#N)CC1 ZINC000070995891 174230703 /nfs/dbraw/zinc/23/07/03/174230703.db2.gz ZBDGNSCWKKMDRU-UHFFFAOYSA-N 0 1 225.336 0.943 10 30 BCEEMN CC(C)(C#N)CC(=O)N1CCC[C@H]1c1nn[nH]n1 ZINC000900391635 584301204 /nfs/dbraw/zinc/30/12/04/584301204.db2.gz DTVIEZYNJBVCSE-QMMMGPOBSA-N 0 1 248.290 0.803 10 30 BCEEMN C#CCNCC(=O)N[C@@H]1CCOc2ccccc21 ZINC000105861373 588226883 /nfs/dbraw/zinc/22/68/83/588226883.db2.gz DAJIPMXNEXXNHF-GFCCVEGCSA-N 0 1 244.294 0.849 10 30 BCEEMN C#CCN[C@@H](CO)c1cccc(OC)c1 ZINC000309072005 631836168 /nfs/dbraw/zinc/83/61/68/631836168.db2.gz FFQDGOXLPNVMHZ-LBPRGKRZSA-N 0 1 205.257 0.951 10 30 BCEEMN CC(C)NC(=O)C(C#N)C(=O)[C@H]1CC[C@@H](C)O1 ZINC000121580718 645383778 /nfs/dbraw/zinc/38/37/78/645383778.db2.gz OFKMYLNEWIPRPM-OPRDCNLKSA-N 0 1 238.287 0.787 10 30 BCEEMN C[C@H](O)[C@H](O)CN[C@@H]1CCCC[C@H]1C#N ZINC000717357913 712650256 /nfs/dbraw/zinc/65/02/56/712650256.db2.gz GLFFJOOCJMJXCW-UKKRHICBSA-N 0 1 212.293 0.400 10 30 BCEEMN Cn1cc([C@@H]2CCCN2C[C@@H]2CO2)cn1 ZINC000306713060 398183694 /nfs/dbraw/zinc/18/36/94/398183694.db2.gz ZVZNPDQEWZQKFV-MNOVXSKESA-N 0 1 207.277 0.956 10 30 BCEEMN C#CC(C)(C)NC(=O)[C@H]1CSCCN1 ZINC000126935235 398220841 /nfs/dbraw/zinc/22/08/41/398220841.db2.gz QNENNVHCGSLBNU-MRVPVSSYSA-N 0 1 212.318 0.219 10 30 BCEEMN COC(=O)CC(=O)C=C1C=C(O)C(=O)O1 ZINC000039097329 343382604 /nfs/dbraw/zinc/38/26/04/343382604.db2.gz VJNQZUMTMSYGQM-QHHAFSJGSA-N 0 1 212.157 0.001 10 30 BCEEMN S=C1C=CNN[C@@]2(S)ON=CN12 ZINC000039124966 343385912 /nfs/dbraw/zinc/38/59/12/343385912.db2.gz UPCLIOWBCHCWSB-YFKPBYRVSA-N 0 1 202.264 0.163 10 30 BCEEMN CCOC[C@H](O)CN[C@@H]1CCC[C@H]1C#N ZINC000379978152 343663690 /nfs/dbraw/zinc/66/36/90/343663690.db2.gz RGHBZBFKRHVBKV-HBNTYKKESA-N 0 1 212.293 0.666 10 30 BCEEMN C#C[C@H](C)N[C@H]1CCS(=O)(=O)[C@@H]1C ZINC000306733711 343881916 /nfs/dbraw/zinc/88/19/16/343881916.db2.gz NHMXOMQZSFKTIK-YIZRAAEISA-N 0 1 201.291 0.173 10 30 BCEEMN CN(C)[C@H](Cc1ccccc1)C(=O)NCC#N ZINC000106435169 344475113 /nfs/dbraw/zinc/47/51/13/344475113.db2.gz KEMWGMBQMHBKBH-GFCCVEGCSA-N 0 1 231.299 0.799 10 30 BCEEMN N#Cc1ccc(CN[C@@H]2CCCNC2=O)s1 ZINC000135498425 344484284 /nfs/dbraw/zinc/48/42/84/344484284.db2.gz FKODBVXIOLNBDV-SNVBAGLBSA-N 0 1 235.312 0.988 10 30 BCEEMN CS[C@@H]1CCCC[C@H]1N/C(N)=N/O ZINC000235176592 344835012 /nfs/dbraw/zinc/83/50/12/344835012.db2.gz AELGXVWQZSUDNZ-RNFRBKRXSA-N 0 1 203.311 0.954 10 30 BCEEMN CS[C@@H]1CCC[C@H](N/C(N)=N/O)C1 ZINC000235227426 344849494 /nfs/dbraw/zinc/84/94/94/344849494.db2.gz AECDXXHCWCCPHG-NKWVEPMBSA-N 0 1 203.311 0.954 10 30 BCEEMN C=CCCS(=O)(=O)N[C@H]1CCCN(CC)C1 ZINC000119857940 344868248 /nfs/dbraw/zinc/86/82/48/344868248.db2.gz WPEVZBMRKXHXOH-NSHDSACASA-N 0 1 246.376 0.966 10 30 BCEEMN CC1(C)CC[C@H](CSC(N)=NN)O1 ZINC000166420789 344891665 /nfs/dbraw/zinc/89/16/65/344891665.db2.gz AMVGMSDRGUWNQM-ZCFIWIBFSA-N 0 1 203.311 0.866 10 30 BCEEMN CCN1CCN(Cc2nn(C)cc2CC#N)CC1 ZINC000675054230 537893120 /nfs/dbraw/zinc/89/31/20/537893120.db2.gz ORLZNBOVKCBHRO-UHFFFAOYSA-N 0 1 247.346 0.624 10 30 BCEEMN CC(C)(C)[S@@](=O)N=Cc1c[nH]nn1 ZINC000150145367 346167718 /nfs/dbraw/zinc/16/77/18/346167718.db2.gz WFIICALQRLJAMC-NEXMIYJRSA-N 0 1 200.267 0.686 10 30 BCEEMN COC[C@H](CN[C@H]1CCC[C@H]1C#N)OC ZINC000300381909 346574599 /nfs/dbraw/zinc/57/45/99/346574599.db2.gz VVHZIQLGYVRVKI-DCAQKATOSA-N 0 1 212.293 0.930 10 30 BCEEMN N#Cc1csc(CNC2CC(CO)C2)n1 ZINC000594999996 348168650 /nfs/dbraw/zinc/16/86/50/348168650.db2.gz ANIZAYPTDZJMTC-UHFFFAOYSA-N 0 1 223.301 0.875 10 30 BCEEMN C=CCNC(=O)C[N@@H+]1C[C@@H]2CC[C@@H](O)C[C@H]2C1 ZINC000398874645 323194109 /nfs/dbraw/zinc/19/41/09/323194109.db2.gz FDKQRAYDIBJRQC-SDDRHHMPSA-N 0 1 238.331 0.381 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@H+]1CC[C@]2(CCOC2)C1 ZINC000652433973 490195285 /nfs/dbraw/zinc/19/52/85/490195285.db2.gz LSUSELYMHUTMJF-ONGXEEELSA-N 0 1 211.261 0.738 10 30 BCEEMN N#Cc1cccc([C@H](NC2CC2)C(N)=O)c1 ZINC000037946654 187425429 /nfs/dbraw/zinc/42/54/29/187425429.db2.gz HWGPHCIQAHFZKC-NSHDSACASA-N 0 1 215.256 0.837 10 30 BCEEMN N#Cc1ccc(CN[C@H]2CCOC[C@@H]2O)o1 ZINC000599010539 349075989 /nfs/dbraw/zinc/07/59/89/349075989.db2.gz ANHPBGFLZGKOKQ-QWRGUYRKSA-N 0 1 222.244 0.391 10 30 BCEEMN COCC[N@@H+](C)C[C@@H](O)CC1(C#N)CC1 ZINC000308971822 349260428 /nfs/dbraw/zinc/26/04/28/349260428.db2.gz AQMVYYIBZUJOOH-JTQLQIEISA-N 0 1 212.293 0.619 10 30 BCEEMN CC[NH+]1CCN(C2CC(C#CC(=O)[O-])C2)CC1 ZINC000725265238 538091750 /nfs/dbraw/zinc/09/17/50/538091750.db2.gz SPEGZVRQURAACM-UHFFFAOYSA-N 0 1 236.315 0.491 10 30 BCEEMN CN1CC2(C1)CCN(C(=O)CS)C2 ZINC000306903064 351319050 /nfs/dbraw/zinc/31/90/50/351319050.db2.gz IGRIYCXEBDOEOD-UHFFFAOYSA-N 0 1 200.307 0.080 10 30 BCEEMN C[C@H]1CCN(C/C(N)=N/O)CCS1 ZINC000307388303 352548017 /nfs/dbraw/zinc/54/80/17/352548017.db2.gz NZHIGXQWDGQZOA-ZETCQYMHSA-N 0 1 203.311 0.560 10 30 BCEEMN Cc1[nH]ncc1CNC(=O)C#CBr ZINC000307680991 352772755 /nfs/dbraw/zinc/77/27/55/352772755.db2.gz VRDIWZGQTJIITE-UHFFFAOYSA-N 0 1 242.076 0.690 10 30 BCEEMN CC(C)(CO)NCc1cccnc1C#N ZINC000061657409 188128142 /nfs/dbraw/zinc/12/81/42/188128142.db2.gz UUCJIMOSJODJMP-UHFFFAOYSA-N 0 1 205.261 0.814 10 30 BCEEMN C#CCNC(=O)[C@H](C)N[C@H](CO)c1ccccc1 ZINC000063002817 353581704 /nfs/dbraw/zinc/58/17/04/353581704.db2.gz PLKQRIQKWNZVNK-WCQYABFASA-N 0 1 246.310 0.448 10 30 BCEEMN C#CCNC(=O)[C@@H](C)N[C@@H](CO)c1ccccc1 ZINC000063002816 353581887 /nfs/dbraw/zinc/58/18/87/353581887.db2.gz PLKQRIQKWNZVNK-YPMHNXCESA-N 0 1 246.310 0.448 10 30 BCEEMN C[C@@H](CN1CCO[C@H](C)C1)/C(N)=N/O ZINC000252433709 363247969 /nfs/dbraw/zinc/24/79/69/363247969.db2.gz AILAWVINJRIMDZ-JGVFFNPUSA-N 0 1 201.270 0.090 10 30 BCEEMN CNC1=CC(O)=C(C(=O)OC)C(C)(C)C1 ZINC000606303637 353859582 /nfs/dbraw/zinc/85/95/82/353859582.db2.gz XRSJDWBGYXGPBS-VIFPVBQESA-N 0 1 211.261 0.878 10 30 BCEEMN N#C[C@@H]1CCC[C@@H]1N1CCC(C(N)=O)CC1 ZINC000037146140 181059462 /nfs/dbraw/zinc/05/94/62/181059462.db2.gz OOYUURPQOMYYNQ-QWRGUYRKSA-N 0 1 221.304 0.876 10 30 BCEEMN N#C[C@H]1CCCCC[C@H]1N(CCO)CCO ZINC000040750641 181067689 /nfs/dbraw/zinc/06/76/89/181067689.db2.gz WHMFNHATTPMFNL-VXGBXAGGSA-N 0 1 226.320 0.745 10 30 BCEEMN N#Cc1cc(N)ccc1NCc1nn[nH]n1 ZINC000044925867 181089084 /nfs/dbraw/zinc/08/90/84/181089084.db2.gz BJMDJKJSXYFTRR-UHFFFAOYSA-N 0 1 215.220 0.266 10 30 BCEEMN N#Cc1cc(NCc2nn[nH]n2)ccn1 ZINC000061812121 181092015 /nfs/dbraw/zinc/09/20/15/181092015.db2.gz UXECLWWDEIYEDR-UHFFFAOYSA-N 0 1 201.193 0.078 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@@H+]1C[C@@H](C)N(C)[C@@H](C)C1 ZINC000301053654 363393191 /nfs/dbraw/zinc/39/31/91/363393191.db2.gz YRWJJKHOKHTFHC-AEJSXWLSSA-N 0 1 212.293 0.650 10 30 BCEEMN COC[C@H](CN[C@@H]1CCC[C@@H]1C#N)OC ZINC000300381911 355976116 /nfs/dbraw/zinc/97/61/16/355976116.db2.gz VVHZIQLGYVRVKI-OUAUKWLOSA-N 0 1 212.293 0.930 10 30 BCEEMN C=C(Cl)Cn1nncc1[C@H](N)COC ZINC000675081065 538521820 /nfs/dbraw/zinc/52/18/20/538521820.db2.gz FCEMQJYCKNOXQE-SSDOTTSWSA-N 0 1 216.672 0.677 10 30 BCEEMN C[C@@H]1CCN[C@H](C(C#N)S(C)(=O)=O)C1 ZINC000130360858 538587990 /nfs/dbraw/zinc/58/79/90/538587990.db2.gz RVTZEFSOGYWSKX-HRDYMLBCSA-N 0 1 216.306 0.311 10 30 BCEEMN C=C(Br)Cn1c(=O)[nH][nH]c1=S ZINC000168377855 356859311 /nfs/dbraw/zinc/85/93/11/356859311.db2.gz ZDOOEVIQSSRRLN-UHFFFAOYSA-N 0 1 236.094 0.769 10 30 BCEEMN C=CCNC(=O)CN1CC[C@@H](O)C[C@H]1C ZINC000639940548 357955155 /nfs/dbraw/zinc/95/51/55/357955155.db2.gz HNQWHANBGWJENG-NXEZZACHSA-N 0 1 212.293 0.134 10 30 BCEEMN C#CCCCC(=O)NCCc1cnc[nH]1 ZINC000038350841 358148248 /nfs/dbraw/zinc/14/82/48/358148248.db2.gz CBBZQTQLNJCFDC-UHFFFAOYSA-N 0 1 205.261 0.872 10 30 BCEEMN CC#CCN1CCO[C@H](c2n[nH]c(C)n2)C1 ZINC000173657601 134276074 /nfs/dbraw/zinc/27/60/74/134276074.db2.gz SRFBDFLCOPEYOG-JTQLQIEISA-N 0 1 220.276 0.510 10 30 BCEEMN C[C@]1(O)CCC[C@]1(C)SC(N)=NN ZINC000306248635 359445482 /nfs/dbraw/zinc/44/54/82/359445482.db2.gz XNESFXQTVYPBSB-YUMQZZPRSA-N 0 1 203.311 0.602 10 30 BCEEMN Cc1nnc(NC(=O)C#CBr)[nH]1 ZINC000306337770 359637743 /nfs/dbraw/zinc/63/77/43/359637743.db2.gz UMXOHTFVIJKDIM-UHFFFAOYSA-N 0 1 229.037 0.407 10 30 BCEEMN Cc1n[nH]c(NC(=O)C#CBr)n1 ZINC000306337770 359637746 /nfs/dbraw/zinc/63/77/46/359637746.db2.gz UMXOHTFVIJKDIM-UHFFFAOYSA-N 0 1 229.037 0.407 10 30 BCEEMN CC(C)(C)OC(=O)N[C@@]1(C#N)CCNC1 ZINC000238133222 360606781 /nfs/dbraw/zinc/60/67/81/360606781.db2.gz WTYGYFUSINKZQW-SNVBAGLBSA-N 0 1 211.265 0.767 10 30 BCEEMN N#C[C@@H]1CCCC[C@H]1NCCOCCO ZINC000054829732 369102289 /nfs/dbraw/zinc/10/22/89/369102289.db2.gz XPRDILBEKCPPSE-WDEREUQCSA-N 0 1 212.293 0.667 10 30 BCEEMN CN1CC[C@H](N2CCC[C@@H](C=O)C2)C1=O ZINC000227187443 371795832 /nfs/dbraw/zinc/79/58/32/371795832.db2.gz XCBQLVHPGGPITN-ZJUUUORDSA-N 0 1 210.277 0.128 10 30 BCEEMN CC(C)[C@H](S)C(=O)N[C@@H]1CC[N@@H+](C)C1 ZINC000232743640 372158282 /nfs/dbraw/zinc/15/82/82/372158282.db2.gz LTHUIUPYKDJBEL-BDAKNGLRSA-N 0 1 216.350 0.761 10 30 BCEEMN CC(C)[C@H](S)C(=O)N[C@@H]1CCN(C)C1 ZINC000232743640 372158284 /nfs/dbraw/zinc/15/82/84/372158284.db2.gz LTHUIUPYKDJBEL-BDAKNGLRSA-N 0 1 216.350 0.761 10 30 BCEEMN C=C(C[N@H+]1CCCC2(C1)OCCO2)C(=O)[O-] ZINC000134232779 372185251 /nfs/dbraw/zinc/18/52/51/372185251.db2.gz VCAQGINDKZNQAS-UHFFFAOYSA-N 0 1 227.260 0.466 10 30 BCEEMN C[C@@H](CC#N)NC(=O)[C@H]1CSCCN1 ZINC000126884560 384205339 /nfs/dbraw/zinc/20/53/39/384205339.db2.gz NFFWLBKWCQDSCS-JGVFFNPUSA-N 0 1 213.306 0.110 10 30 BCEEMN C[C@@H](CC#N)NC(=O)[C@@H]1CSCCN1 ZINC000126884136 384205747 /nfs/dbraw/zinc/20/57/47/384205747.db2.gz NFFWLBKWCQDSCS-YUMQZZPRSA-N 0 1 213.306 0.110 10 30 BCEEMN CC#CCN1CC[N@@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000246565510 385187709 /nfs/dbraw/zinc/18/77/09/385187709.db2.gz DPPNOMRAGAICMS-NWDGAFQWSA-N 0 1 210.321 0.397 10 30 BCEEMN CN(C)c1nccc(CNCCCC#N)n1 ZINC000309549865 385688861 /nfs/dbraw/zinc/68/88/61/385688861.db2.gz HWDMFQONVVBWGL-UHFFFAOYSA-N 0 1 219.292 0.936 10 30 BCEEMN C#CCN1CCCN(c2cccnn2)CC1 ZINC000105798731 533153137 /nfs/dbraw/zinc/15/31/37/533153137.db2.gz SCJPJNAXBBXCSN-UHFFFAOYSA-N 0 1 216.288 0.622 10 30 BCEEMN O=C1NC(=O)C(=CNc2ccccc2O)C(=O)N1 ZINC000103235845 388582095 /nfs/dbraw/zinc/58/20/95/388582095.db2.gz NHTHDWFOWLEDID-LFYBBSHMSA-N 0 1 247.210 0.077 10 30 BCEEMN C#CC(=O)[C@]1(N)CC[N@@H+](Cc2ccccc2)C1 ZINC000575465830 388836123 /nfs/dbraw/zinc/83/61/23/388836123.db2.gz VMVJJNUMSJYFSY-AWEZNQCLSA-N 0 1 228.295 0.792 10 30 BCEEMN C#CC(=O)[C@]1(N)CCN(Cc2ccccc2)C1 ZINC000575465830 388836124 /nfs/dbraw/zinc/83/61/24/388836124.db2.gz VMVJJNUMSJYFSY-AWEZNQCLSA-N 0 1 228.295 0.792 10 30 BCEEMN Cc1ccc(/C(N)=N/O)c(N2CCN(C)CC2)c1 ZINC000051578767 132361356 /nfs/dbraw/zinc/36/13/56/132361356.db2.gz WKQXUBSYGCZSHK-UHFFFAOYSA-N 0 1 248.330 0.841 10 30 BCEEMN CCN1CCN(c2ccnc(/C(N)=N/O)c2)CC1 ZINC000061813610 132387273 /nfs/dbraw/zinc/38/72/73/132387273.db2.gz OHLIRAVBKJTGQY-UHFFFAOYSA-N 0 1 249.318 0.318 10 30 BCEEMN CC#CCN1CCO[C@@H](c2n[nH]c(C)n2)C1 ZINC000173657612 134275709 /nfs/dbraw/zinc/27/57/09/134275709.db2.gz SRFBDFLCOPEYOG-SNVBAGLBSA-N 0 1 220.276 0.510 10 30 BCEEMN COC(=O)[C@@H]1CCCCN1C(=O)C(C)C#N ZINC000097050824 135186556 /nfs/dbraw/zinc/18/65/56/135186556.db2.gz VQXILDZCGWXGQI-BDAKNGLRSA-N 0 1 224.260 0.700 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@H](COC)C1 ZINC000301011592 487567686 /nfs/dbraw/zinc/56/76/86/487567686.db2.gz GIHIJKPWIOXREK-VHSXEESVSA-N 0 1 213.277 0.984 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1CCC[C@@H](COC)C1 ZINC000301011588 487567496 /nfs/dbraw/zinc/56/74/96/487567496.db2.gz GIHIJKPWIOXREK-NXEZZACHSA-N 0 1 213.277 0.984 10 30 BCEEMN C#CCN[C@]1(C(=O)[O-])CC[N@H+](C(C)C)C1 ZINC000051963778 166192212 /nfs/dbraw/zinc/19/22/12/166192212.db2.gz YWHLHNAWUJAFTH-LLVKDONJSA-N 0 1 210.277 0.147 10 30 BCEEMN C#CCN[C@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000037184825 166192550 /nfs/dbraw/zinc/19/25/50/166192550.db2.gz LEAZRWZDSBHXAC-SECBINFHSA-N 0 1 238.312 0.618 10 30 BCEEMN C#CCOc1ccccc1CN[C@@H](C)C(N)=O ZINC000035148837 166199625 /nfs/dbraw/zinc/19/96/25/166199625.db2.gz GMTSMAAYDSVCTR-JTQLQIEISA-N 0 1 232.283 0.662 10 30 BCEEMN C=CCNC(=O)c1ccc(NC(=O)CN)cc1 ZINC000037769458 166393151 /nfs/dbraw/zinc/39/31/51/166393151.db2.gz CAUHERVJQKDTIC-UHFFFAOYSA-N 0 1 233.271 0.500 10 30 BCEEMN CCN1CC[C@H](NC(=O)c2ccc(C#N)o2)C1 ZINC000334576742 170021547 /nfs/dbraw/zinc/02/15/47/170021547.db2.gz CVEOHCMFFHADFR-VIFPVBQESA-N 0 1 233.271 0.975 10 30 BCEEMN CC[C@H](C#N)N1CCN(C[C@@H](C)C(N)=O)CC1 ZINC000104063761 171218912 /nfs/dbraw/zinc/21/89/12/171218912.db2.gz YBLNRMAQBITXKP-GHMZBOCLSA-N 0 1 238.335 0.028 10 30 BCEEMN CN1CCN(Cc2ccc(C#CCO)cc2)CC1 ZINC000049615799 173088734 /nfs/dbraw/zinc/08/87/34/173088734.db2.gz QJBWRTKXSIPRFB-UHFFFAOYSA-N 0 1 244.338 0.778 10 30 BCEEMN COCC[N@H+]([C@H](C)C/C(N)=N/O)[C@@H](C)COC ZINC000042607828 174302370 /nfs/dbraw/zinc/30/23/70/174302370.db2.gz FOWOQOBDXHMIPZ-ZJUUUORDSA-N 0 1 247.339 0.495 10 30 BCEEMN COc1ccc(C#CCO)cc1CN(C)CCO ZINC000049613511 175051360 /nfs/dbraw/zinc/05/13/60/175051360.db2.gz ZSBILDDIFQEEHT-UHFFFAOYSA-N 0 1 249.310 0.463 10 30 BCEEMN COc1ccccc1CCN/C(N)=N/O ZINC000096908102 175322400 /nfs/dbraw/zinc/32/24/00/175322400.db2.gz MOMMTNOPWMDHQO-UHFFFAOYSA-N 0 1 209.249 0.531 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@@]2(CCOC2)C1 ZINC000652433972 490195204 /nfs/dbraw/zinc/19/52/04/490195204.db2.gz LSUSELYMHUTMJF-MWLCHTKSSA-N 0 1 211.261 0.738 10 30 BCEEMN CC(C)(C#N)CC(=O)N1CCC[C@@H]1c1nn[nH]n1 ZINC000900391629 584301276 /nfs/dbraw/zinc/30/12/76/584301276.db2.gz DTVIEZYNJBVCSE-MRVPVSSYSA-N 0 1 248.290 0.803 10 30 BCEEMN C[C@@H]1CC[C@@H](C(=O)C(C#N)C(=O)NC2CC2)O1 ZINC000121562187 588222304 /nfs/dbraw/zinc/22/23/04/588222304.db2.gz CAOBIFIGBKHPMX-QNSHHTMESA-N 0 1 236.271 0.541 10 30 BCEEMN COc1cccc(CN=Nc2nn[nH]n2)c1O ZINC000250390672 635698291 /nfs/dbraw/zinc/69/82/91/635698291.db2.gz CPUMUPXXOVLWTJ-UHFFFAOYSA-N 0 1 234.219 0.360 10 30 BCEEMN C[S@@](=O)CCN[C@@H]1CCC[C@@H]1C#N ZINC000162462913 634170356 /nfs/dbraw/zinc/17/03/56/634170356.db2.gz WEBOOCKSCKFCDQ-KKFJDGPESA-N 0 1 200.307 0.647 10 30 BCEEMN C#CCNC1CN(C(=O)OC(C)(C)C)C1 ZINC000070906094 643082052 /nfs/dbraw/zinc/08/20/52/643082052.db2.gz VFYYZZALLFLCGP-UHFFFAOYSA-N 0 1 210.277 0.829 10 30 BCEEMN N#C[C@@H]1CCC[C@@H]1NC[C@H]1COCCO1 ZINC000250667807 643376422 /nfs/dbraw/zinc/37/64/22/643376422.db2.gz SNJPXEZGJSGLFD-DCAQKATOSA-N 0 1 210.277 0.684 10 30 BCEEMN C#CCCNCc1ccc(S(N)(=O)=O)o1 ZINC000083967862 644416057 /nfs/dbraw/zinc/41/60/57/644416057.db2.gz OCTZNDNMEZNTBL-UHFFFAOYSA-N 0 1 228.273 0.040 10 30 BCEEMN CC(C)NC(=O)C(C#N)C(=O)[C@H]1CC[C@H](C)O1 ZINC000121580869 645383094 /nfs/dbraw/zinc/38/30/94/645383094.db2.gz OFKMYLNEWIPRPM-IVZWLZJFSA-N 0 1 238.287 0.787 10 30 BCEEMN C#CCCS(=O)(=O)N[C@H]1CCCN(CC)C1 ZINC000711065173 712278280 /nfs/dbraw/zinc/27/82/80/712278280.db2.gz NCWRNKSCOUOTII-NSHDSACASA-N 0 1 244.360 0.413 10 30 BCEEMN C[C@H](O)[C@H](O)CN[C@@H]1CCCC[C@@H]1C#N ZINC000717357905 712650330 /nfs/dbraw/zinc/65/03/30/712650330.db2.gz GLFFJOOCJMJXCW-LNFKQOIKSA-N 0 1 212.293 0.400 10 30 BCEEMN C#CCCCS(=O)(=O)N[C@H]1CCN(CC)C1 ZINC000710051484 712243570 /nfs/dbraw/zinc/24/35/70/712243570.db2.gz SYYNGUKBMADQBW-NSHDSACASA-N 0 1 244.360 0.413 10 30 BCEEMN C[C@H](C#N)CNC1CCS(=O)(=O)CC1 ZINC000036332060 343316013 /nfs/dbraw/zinc/31/60/13/343316013.db2.gz BMMPPKJIIZRFLI-MRVPVSSYSA-N 0 1 216.306 0.313 10 30 BCEEMN O=CC1CCN(C[C@H]2CNC(=O)O2)CC1 ZINC000054239104 343422677 /nfs/dbraw/zinc/42/26/77/343422677.db2.gz PWLBUJJGGFQYCP-SECBINFHSA-N 0 1 212.249 0.006 10 30 BCEEMN C=CC[C@@H](CO)NCc1c(C)nn(C)c1OC ZINC000320987956 537826327 /nfs/dbraw/zinc/82/63/27/537826327.db2.gz IRMRCOHLWFINOZ-JTQLQIEISA-N 0 1 239.319 0.764 10 30 BCEEMN C#C[C@H](C)Nc1nc[nH]c(=O)c1Br ZINC000165976268 344264301 /nfs/dbraw/zinc/26/43/01/344264301.db2.gz JGEOJKAKVAQJPN-YFKPBYRVSA-N 0 1 242.076 0.966 10 30 BCEEMN N#C[C@@H]1CCC[C@H]1NS(=O)(=O)c1ncc[nH]1 ZINC000381062617 344475446 /nfs/dbraw/zinc/47/54/46/344475446.db2.gz LRPYBNSVVXRVLP-JGVFFNPUSA-N 0 1 240.288 0.380 10 30 BCEEMN CS[C@H]1CCC[C@H](N/C(N)=N/O)C1 ZINC000235217059 344846567 /nfs/dbraw/zinc/84/65/67/344846567.db2.gz AECDXXHCWCCPHG-BQBZGAKWSA-N 0 1 203.311 0.954 10 30 BCEEMN COC[C@H](O)CN[C@H]1CCCC[C@@H]1C#N ZINC000070590274 345788425 /nfs/dbraw/zinc/78/84/25/345788425.db2.gz YETMZOIMGJUQOK-MXWKQRLJSA-N 0 1 212.293 0.666 10 30 BCEEMN C[C@H](CN1CCO[C@H](C)C1)/C(N)=N/O ZINC000036677854 347435705 /nfs/dbraw/zinc/43/57/05/347435705.db2.gz AILAWVINJRIMDZ-HTQZYQBOSA-N 0 1 201.270 0.090 10 30 BCEEMN N#CC1C(=O)NC(=S)NC12CCCCC2 ZINC000196307199 347868168 /nfs/dbraw/zinc/86/81/68/347868168.db2.gz WABRUFLYYQRPGR-ZETCQYMHSA-N 0 1 223.301 0.833 10 30 BCEEMN N#C[C@H]1C(=O)NC(=S)NC12CCCCC2 ZINC000196307199 347868169 /nfs/dbraw/zinc/86/81/69/347868169.db2.gz WABRUFLYYQRPGR-ZETCQYMHSA-N 0 1 223.301 0.833 10 30 BCEEMN N#Cc1csc(CN[C@@H]2CCNC2=O)c1 ZINC000594961789 348151493 /nfs/dbraw/zinc/15/14/93/348151493.db2.gz IDRBZQKVQKSYHG-SECBINFHSA-N 0 1 221.285 0.598 10 30 BCEEMN N#C[C@H]1CCCC[C@@H]1NCC1(CO)COC1 ZINC000595698869 490165062 /nfs/dbraw/zinc/16/50/62/490165062.db2.gz KRRFLDBHGIYRDS-MNOVXSKESA-N 0 1 224.304 0.667 10 30 BCEEMN N#C[C@@H]1CCCC[C@@H]1NCCOCCO ZINC000054829729 348670850 /nfs/dbraw/zinc/67/08/50/348670850.db2.gz XPRDILBEKCPPSE-QWRGUYRKSA-N 0 1 212.293 0.667 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@]2(CCOC2)C1 ZINC000652433971 490195272 /nfs/dbraw/zinc/19/52/72/490195272.db2.gz LSUSELYMHUTMJF-KOLCDFICSA-N 0 1 211.261 0.738 10 30 BCEEMN C=C(Br)CNC(=O)c1[nH]ncc1N ZINC000168156269 351324071 /nfs/dbraw/zinc/32/40/71/351324071.db2.gz JKZPXSSVIWVQCN-UHFFFAOYSA-N 0 1 245.080 0.630 10 30 BCEEMN CC#CCN[C@H]1CCS(=O)(=O)[C@H]1C ZINC000307058582 351457910 /nfs/dbraw/zinc/45/79/10/351457910.db2.gz BPNMXZLEDZHOOP-IUCAKERBSA-N 0 1 201.291 0.175 10 30 BCEEMN COC[C@H](N)C(=O)N1Cc2cccc(C#N)c2C1 ZINC000405079833 351604883 /nfs/dbraw/zinc/60/48/83/351604883.db2.gz FFTGVBJCUXWAOF-LBPRGKRZSA-N 0 1 245.282 0.374 10 30 BCEEMN C=CCNC(=O)[C@H](C)[N@H+](CC)CC(=O)[O-] ZINC000038018094 166387265 /nfs/dbraw/zinc/38/72/65/166387265.db2.gz WLAHQPSRZBBTCA-QMMMGPOBSA-N 0 1 214.265 0.084 10 30 BCEEMN C=CCNC(=O)[C@H](C)[N@@H+](CC)CC(=O)[O-] ZINC000038018094 166387267 /nfs/dbraw/zinc/38/72/67/166387267.db2.gz WLAHQPSRZBBTCA-QMMMGPOBSA-N 0 1 214.265 0.084 10 30 BCEEMN N#C[C@H]1CCC[C@@H]1NCCN1CCOCC1 ZINC000054824145 181069197 /nfs/dbraw/zinc/06/91/97/181069197.db2.gz HOKQLAWIZMOROQ-NEPJUHHUSA-N 0 1 223.320 0.600 10 30 BCEEMN N#C[C@H]1CCC[C@H]1NC1CCS(=O)(=O)CC1 ZINC000054825381 181069916 /nfs/dbraw/zinc/06/99/16/181069916.db2.gz IIHQTGWBMUBITK-MWLCHTKSSA-N 0 1 242.344 0.845 10 30 BCEEMN N#Cc1cc(NCc2nnc[nH]2)ccn1 ZINC000061811756 181091433 /nfs/dbraw/zinc/09/14/33/181091433.db2.gz UZSQXTUKSYRSSA-UHFFFAOYSA-N 0 1 200.205 0.683 10 30 BCEEMN N#Cc1ccsc1NC(=O)c1nonc1N ZINC000054432220 181161903 /nfs/dbraw/zinc/16/19/03/181161903.db2.gz RSDLTWYOYSUWCQ-UHFFFAOYSA-N 0 1 235.228 0.837 10 30 BCEEMN COC[C@H](N)C(=O)Nc1cccc(C#N)c1 ZINC000088002360 356414521 /nfs/dbraw/zinc/41/45/21/356414521.db2.gz XYPDJSUTISPRER-JTQLQIEISA-N 0 1 219.244 0.470 10 30 BCEEMN CC(C)(C)OC(=O)C#C[C@H]1CNCCO1 ZINC000685952922 538895371 /nfs/dbraw/zinc/89/53/71/538895371.db2.gz HCLVCUPFJDKBOW-VIFPVBQESA-N 0 1 211.261 0.320 10 30 BCEEMN COCCOc1cnc(/C(Cl)=N/O)cn1 ZINC000584628500 358297887 /nfs/dbraw/zinc/29/78/87/358297887.db2.gz MBOLADSBJLEIHM-WQLSENKSSA-N 0 1 231.639 0.876 10 30 BCEEMN C#CC[C@@H](N)c1c(Br)nnn1C ZINC000306354624 359682124 /nfs/dbraw/zinc/68/21/24/359682124.db2.gz QYMGVFLZXSZZHZ-RXMQYKEDSA-N 0 1 229.081 0.601 10 30 BCEEMN C[C@@H]1CCC[C@H](C(C#N)S(C)(=O)=O)N1 ZINC000253170882 368590452 /nfs/dbraw/zinc/59/04/52/368590452.db2.gz HVAZMVIWSHZHNS-HLTSFMKQSA-N 0 1 216.306 0.454 10 30 BCEEMN COC[C@H](O)CN[C@H]1CCCC[C@H]1C#N ZINC000250484154 369533397 /nfs/dbraw/zinc/53/33/97/369533397.db2.gz YETMZOIMGJUQOK-AXFHLTTASA-N 0 1 212.293 0.666 10 30 BCEEMN C#CCN[C@H]1CCCC[C@H]1S(C)(=O)=O ZINC000132097276 371751877 /nfs/dbraw/zinc/75/18/77/371751877.db2.gz HRSRBOJZQPOQOD-VHSXEESVSA-N 0 1 215.318 0.565 10 30 BCEEMN CC[C@@H](C#N)NC(=O)[C@@H]1CCc2[nH]nnc2C1 ZINC000354692403 372015435 /nfs/dbraw/zinc/01/54/35/372015435.db2.gz GJADOGNHNBDPNK-SFYZADRCSA-N 0 1 233.275 0.328 10 30 BCEEMN CC[C@@H](C#N)NC(=O)[C@@H]1CCc2nn[nH]c2C1 ZINC000354692403 372015441 /nfs/dbraw/zinc/01/54/41/372015441.db2.gz GJADOGNHNBDPNK-SFYZADRCSA-N 0 1 233.275 0.328 10 30 BCEEMN O=C(C#Cc1ccccc1)N1CCNCC1 ZINC000019422573 181852327 /nfs/dbraw/zinc/85/23/27/181852327.db2.gz PESZUKJNNJEQLI-UHFFFAOYSA-N 0 1 214.268 0.470 10 30 BCEEMN C[C@H]1C[N@H+](Cc2ccccc2)CCN1/C(N)=[NH+]/O ZINC000307139985 385938532 /nfs/dbraw/zinc/93/85/32/385938532.db2.gz AVPVFHDRQVXKBW-NSHDSACASA-N 0 1 248.330 0.897 10 30 BCEEMN C[C@@H]1CN(C)CCN(C(=O)CS)C1 ZINC000575559386 387702205 /nfs/dbraw/zinc/70/22/05/387702205.db2.gz REXWBACLVIAOAP-MRVPVSSYSA-N 0 1 202.323 0.326 10 30 BCEEMN C[C@@H]1NC(=O)CC[C@H]1NCc1ccc(C#N)o1 ZINC000281516433 388803066 /nfs/dbraw/zinc/80/30/66/388803066.db2.gz AKIQQXDBLLOAMF-GZMMTYOYSA-N 0 1 233.271 0.908 10 30 BCEEMN CCN1CCN(c2ccc(/C(N)=N/O)cn2)CC1 ZINC000019476392 132325362 /nfs/dbraw/zinc/32/53/62/132325362.db2.gz VQYROLQXKQRIFG-UHFFFAOYSA-N 0 1 249.318 0.318 10 30 BCEEMN N/C(CCN1CCN(c2ccccc2)CC1)=N\O ZINC000019481803 132325470 /nfs/dbraw/zinc/32/54/70/132325470.db2.gz LTMAEKSZQFNYMO-UHFFFAOYSA-N 0 1 248.330 0.945 10 30 BCEEMN C#CCOCCC(=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000178886596 134316132 /nfs/dbraw/zinc/31/61/32/134316132.db2.gz MITQWFLMNPTFDZ-LBPRGKRZSA-N 0 1 236.315 0.333 10 30 BCEEMN C=C[C@@H](C(=O)[O-])[N@H+]1CCC[C@@H](COC)C1 ZINC000301011594 487568001 /nfs/dbraw/zinc/56/80/01/487568001.db2.gz GIHIJKPWIOXREK-ZJUUUORDSA-N 0 1 213.277 0.984 10 30 BCEEMN C#CCNC(=O)[C@@H](C)NCc1ccc(C#N)cc1 ZINC000037749176 166183053 /nfs/dbraw/zinc/18/30/53/166183053.db2.gz BBTPFKCFOMTUTG-LLVKDONJSA-N 0 1 241.294 0.786 10 30 BCEEMN C#CCOc1ccccc1CN[C@H](C)C(=O)NC ZINC000042560906 166200412 /nfs/dbraw/zinc/20/04/12/166200412.db2.gz BLWQTCFQMAXRDD-LLVKDONJSA-N 0 1 246.310 0.923 10 30 BCEEMN C=CCNC(=O)C[N@@H+]1CCCC[C@@H]1CC(=O)[O-] ZINC000038027828 166364903 /nfs/dbraw/zinc/36/49/03/166364903.db2.gz CEWLDOQZYSZSGB-SNVBAGLBSA-N 0 1 240.303 0.618 10 30 BCEEMN C=CCNC(=O)C[N@H+](CCC(=O)[O-])C(C)(C)C ZINC000037597363 166366018 /nfs/dbraw/zinc/36/60/18/166366018.db2.gz AUVGVODIIHQSII-UHFFFAOYSA-N 0 1 242.319 0.864 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@H]2COC[C@@H]2C1 ZINC000659802766 411458918 /nfs/dbraw/zinc/45/89/18/411458918.db2.gz VADLGRTXMYUZES-LPEHRKFASA-N 0 1 211.261 0.594 10 30 BCEEMN CC[C@H](C#N)C(=O)N[C@@H]1CN2CCC1CC2 ZINC000044811137 171217471 /nfs/dbraw/zinc/21/74/71/171217471.db2.gz NWAOZBOBJHZPPZ-MWLCHTKSSA-N 0 1 221.304 0.747 10 30 BCEEMN C=CC[C@@H]1CCCN(C(=O)[C@H](N)COC)C1 ZINC000662636904 412252850 /nfs/dbraw/zinc/25/28/50/412252850.db2.gz SRMGBBSASZJKQE-GHMZBOCLSA-N 0 1 226.320 0.775 10 30 BCEEMN C=CCN(C(=O)[C@@H](N)COC)[C@@H](C)COC ZINC000662855467 412325782 /nfs/dbraw/zinc/32/57/82/412325782.db2.gz UQQSOFPGHUKTFI-UWVGGRQHSA-N 0 1 230.308 0.010 10 30 BCEEMN CCn1cc(CN(C)[C@H](C)C/C(N)=N/O)cn1 ZINC000063089723 172163719 /nfs/dbraw/zinc/16/37/19/172163719.db2.gz HDCKROUBDPLEMN-SECBINFHSA-N 0 1 239.323 0.860 10 30 BCEEMN CN1CCO[C@H](CNCc2ccc(C#N)o2)C1 ZINC000135176700 173108078 /nfs/dbraw/zinc/10/80/78/173108078.db2.gz NVISGPJOUBPLRK-GFCCVEGCSA-N 0 1 235.287 0.571 10 30 BCEEMN COCCN(C)Cc1cccc(/C(N)=N/O)c1 ZINC000042459346 174281094 /nfs/dbraw/zinc/28/10/94/174281094.db2.gz MSJKDUGWTWBPAM-UHFFFAOYSA-N 0 1 237.303 0.859 10 30 BCEEMN COCCNCC(=O)Nc1ccc(C#N)cc1 ZINC000095082284 174332455 /nfs/dbraw/zinc/33/24/55/174332455.db2.gz CDXGLZFZSCOXEX-UHFFFAOYSA-N 0 1 233.271 0.733 10 30 BCEEMN COc1ccc(C(N)=NN)c(OC)c1OC ZINC000088383579 175046504 /nfs/dbraw/zinc/04/65/04/175046504.db2.gz CKAVOMUSEPRJSE-UHFFFAOYSA-N 0 1 225.248 0.291 10 30 BCEEMN COc1ccc(C(=O)/C=C2\NC(=O)NC2=O)cc1 ZINC000100338376 175052780 /nfs/dbraw/zinc/05/27/80/175052780.db2.gz RLVAGVSPCRHABQ-TWGQIWQCSA-N 0 1 246.222 0.601 10 30 BCEEMN C[S@](=O)CCN[C@@H]1CCC[C@H]1C#N ZINC000252732654 642326235 /nfs/dbraw/zinc/32/62/35/642326235.db2.gz WEBOOCKSCKFCDQ-RWEMILLDSA-N 0 1 200.307 0.647 10 30 BCEEMN C[S@](=O)CCN[C@H]1CCC[C@H]1C#N ZINC000252732653 644891222 /nfs/dbraw/zinc/89/12/22/644891222.db2.gz WEBOOCKSCKFCDQ-RVBZMBCESA-N 0 1 200.307 0.647 10 30 BCEEMN CC(C)NC(=O)C(C#N)C(=O)[C@@H]1CC[C@@H](C)O1 ZINC000121581002 645383830 /nfs/dbraw/zinc/38/38/30/645383830.db2.gz OFKMYLNEWIPRPM-BBBLOLIVSA-N 0 1 238.287 0.787 10 30 BCEEMN N#Cc1csc(CNC2CC(C(N)=O)C2)n1 ZINC000716682239 712569809 /nfs/dbraw/zinc/56/98/09/712569809.db2.gz ADDWJHSYILEHFS-UHFFFAOYSA-N 0 1 236.300 0.368 10 30 BCEEMN Cn1cc([C@H]2CCCN2C[C@H]2CO2)cn1 ZINC000306713062 398183656 /nfs/dbraw/zinc/18/36/56/398183656.db2.gz ZVZNPDQEWZQKFV-WDEREUQCSA-N 0 1 207.277 0.956 10 30 BCEEMN C=CC[N@H+](C)[C@@H]1CCCCN(CC(=O)[O-])C1=O ZINC000649452525 398254757 /nfs/dbraw/zinc/25/47/57/398254757.db2.gz CAVRLUPOLCQVNU-SNVBAGLBSA-N 0 1 240.303 0.570 10 30 BCEEMN CS(=O)(=O)Nc1cccc(C#N)c1O ZINC000095719823 136289006 /nfs/dbraw/zinc/28/90/06/136289006.db2.gz VHMUIFKENKDMOV-UHFFFAOYSA-N 0 1 212.230 0.635 10 30 BCEEMN O=CC1CCN(C[C@@H]2CNC(=O)O2)CC1 ZINC000054239103 343422828 /nfs/dbraw/zinc/42/28/28/343422828.db2.gz PWLBUJJGGFQYCP-VIFPVBQESA-N 0 1 212.249 0.006 10 30 BCEEMN CN(C)[C@@H](Cc1ccccc1)C(=O)NCC#N ZINC000106435166 344475436 /nfs/dbraw/zinc/47/54/36/344475436.db2.gz KEMWGMBQMHBKBH-LBPRGKRZSA-N 0 1 231.299 0.799 10 30 BCEEMN C[C@@H](S)C(=O)N(C)[C@@H]1CCCN(C)C1 ZINC000235254361 344861274 /nfs/dbraw/zinc/86/12/74/344861274.db2.gz IECQRENIRAABQA-RKDXNWHRSA-N 0 1 216.350 0.857 10 30 BCEEMN C#C[C@@H](C)Oc1nc[nH]c(=O)c1Br ZINC000235235695 344852670 /nfs/dbraw/zinc/85/26/70/344852670.db2.gz PJQYBZAGICEKOT-RXMQYKEDSA-N 0 1 243.060 0.933 10 30 BCEEMN C[C@H]1C[N@@H+](C)CCCN1C(=O)CS ZINC000235586177 344948475 /nfs/dbraw/zinc/94/84/75/344948475.db2.gz GGSWTUDLFVWKKY-QMMMGPOBSA-N 0 1 202.323 0.469 10 30 BCEEMN C[C@H]1CN(C)CCCN1C(=O)CS ZINC000235586177 344948477 /nfs/dbraw/zinc/94/84/77/344948477.db2.gz GGSWTUDLFVWKKY-QMMMGPOBSA-N 0 1 202.323 0.469 10 30 BCEEMN CSC(=NC#N)N1CCCN(C)CC1 ZINC000250624486 362813531 /nfs/dbraw/zinc/81/35/31/362813531.db2.gz PVQVAZDVNGWZMZ-UHFFFAOYSA-N 0 1 212.322 0.824 10 30 BCEEMN C[C@H](CN1CCO[C@@H](C)C1)/C(N)=N/O ZINC000036677855 347435930 /nfs/dbraw/zinc/43/59/30/347435930.db2.gz AILAWVINJRIMDZ-SFYZADRCSA-N 0 1 201.270 0.090 10 30 BCEEMN C[C@H]1[C@@H](N/C(N)=N/O)CC[N@H+]1Cc1ccccc1 ZINC000306696168 350847967 /nfs/dbraw/zinc/84/79/67/350847967.db2.gz WCFTVEDSIVCRCE-JQWIXIFHSA-N 0 1 248.330 0.943 10 30 BCEEMN N#Cc1ccccc1[C@H]1COCCN(CCO)C1 ZINC000616662018 351217343 /nfs/dbraw/zinc/21/73/43/351217343.db2.gz YXPNLMHUXBQKHS-CYBMUJFWSA-N 0 1 246.310 0.966 10 30 BCEEMN CC#CCN[C@H]1CCS(=O)(=O)[C@@H]1C ZINC000307058580 351458317 /nfs/dbraw/zinc/45/83/17/351458317.db2.gz BPNMXZLEDZHOOP-BDAKNGLRSA-N 0 1 201.291 0.175 10 30 BCEEMN CC[C@@H](S)C(=O)N1CCCN(C)CC1 ZINC000307168086 351539123 /nfs/dbraw/zinc/53/91/23/351539123.db2.gz UDZFKLIXZHLUIO-SECBINFHSA-N 0 1 216.350 0.859 10 30 BCEEMN CNC(=NN)Nc1cncc(Br)c1 ZINC000300860392 363074476 /nfs/dbraw/zinc/07/44/76/363074476.db2.gz KPNRAWTYTSATQM-UHFFFAOYSA-N 0 1 244.096 0.705 10 30 BCEEMN O=C(NO)c1n[nH]cc1Br ZINC000307204757 351605466 /nfs/dbraw/zinc/60/54/66/351605466.db2.gz ISDLMAKSQBPWIH-UHFFFAOYSA-N 0 1 205.999 0.291 10 30 BCEEMN CS[C@H]1CCCN(/C(N)=N/O)CC1 ZINC000300879065 363092893 /nfs/dbraw/zinc/09/28/93/363092893.db2.gz SAIFBCBYOLMQPY-ZETCQYMHSA-N 0 1 203.311 0.908 10 30 BCEEMN C=CC[C@@H]1CCN(C(=O)[C@@H](N)COC)C1 ZINC000638473085 352282337 /nfs/dbraw/zinc/28/23/37/352282337.db2.gz ZNBVDBFMVUIDFR-ZJUUUORDSA-N 0 1 212.293 0.385 10 30 BCEEMN C[S@@](=O)CC[C@@]1(C#N)CCCNC1 ZINC000306583780 353027090 /nfs/dbraw/zinc/02/70/90/353027090.db2.gz PUZKOYHBSCWASP-NOZJJQNGSA-N 0 1 200.307 0.648 10 30 BCEEMN C=C(Br)CNC[C@@H]1COCCO1 ZINC000038061658 188109138 /nfs/dbraw/zinc/10/91/38/188109138.db2.gz IEDIBDLDFHHVBE-MRVPVSSYSA-N 0 1 236.109 0.900 10 30 BCEEMN C=C(Cl)CN1C[C@@H](C)[C@H](C(N)=O)C1 ZINC000286366632 353560331 /nfs/dbraw/zinc/56/03/31/353560331.db2.gz YLCOQZIVFSAIAS-HTRCEHHLSA-N 0 1 202.685 0.792 10 30 BCEEMN CN1CCC(C#N)(NC[C@H]2CCCO2)CC1 ZINC000037940141 188471735 /nfs/dbraw/zinc/47/17/35/188471735.db2.gz NLOGPXZBYKUHMP-LLVKDONJSA-N 0 1 223.320 0.743 10 30 BCEEMN N#CCN1CCC([N@@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000038042697 181041294 /nfs/dbraw/zinc/04/12/94/181041294.db2.gz NVQZPKDZRHOHDQ-NSHDSACASA-N 0 1 237.303 0.523 10 30 BCEEMN N#C[C@H](C(=O)NCc1nn[nH]n1)c1ccccc1 ZINC000061615345 181062729 /nfs/dbraw/zinc/06/27/29/181062729.db2.gz UQUMBSVHJUECPV-VIFPVBQESA-N 0 1 242.242 0.123 10 30 BCEEMN N#CC1N=CC=C([N+](=O)[O-])[C@@H]1OC1CC1 ZINC000095735700 181070792 /nfs/dbraw/zinc/07/07/92/181070792.db2.gz WOWWMZRITXADCY-VXNVDRBHSA-N 0 1 207.189 0.671 10 30 BCEEMN N#Cc1ccc(F)c(CNC[C@@H](O)CO)c1 ZINC000083353115 181113356 /nfs/dbraw/zinc/11/33/56/181113356.db2.gz HFURLOTYYINYCC-SNVBAGLBSA-N 0 1 224.235 0.140 10 30 BCEEMN N#Cc1cccc(/C=C2\NC(=O)NC2=O)c1 ZINC000040845693 181134433 /nfs/dbraw/zinc/13/44/33/181134433.db2.gz GOMXOAZUUWYMST-UITAMQMPSA-N 0 1 213.196 0.739 10 30 BCEEMN N#Cc1ccc([C@H](NC2CC2)C(N)=O)cc1 ZINC000037946663 181129650 /nfs/dbraw/zinc/12/96/50/181129650.db2.gz MCULVCHRJOGVTK-NSHDSACASA-N 0 1 215.256 0.837 10 30 BCEEMN N#Cc1ccnc(NCc2nnc[nH]2)c1 ZINC000037920125 181157351 /nfs/dbraw/zinc/15/73/51/181157351.db2.gz JAZKYGRGALKNKG-UHFFFAOYSA-N 0 1 200.205 0.683 10 30 BCEEMN C#CCNC(=O)N1CCN2CCCC[C@H]2C1 ZINC000105064567 355602459 /nfs/dbraw/zinc/60/24/59/355602459.db2.gz YWHBSOVRLBFARR-NSHDSACASA-N 0 1 221.304 0.499 10 30 BCEEMN C=C(Br)CN1C[C@H](N)C1=O ZINC000168411281 355795006 /nfs/dbraw/zinc/79/50/06/355795006.db2.gz XDRZETWVBQYRDN-YFKPBYRVSA-N 0 1 205.055 0.065 10 30 BCEEMN COC[C@@H](N)C(=O)Nc1cccc(C#N)c1 ZINC000088002361 356414702 /nfs/dbraw/zinc/41/47/02/356414702.db2.gz XYPDJSUTISPRER-SNVBAGLBSA-N 0 1 219.244 0.470 10 30 BCEEMN O[C@@]1(C(F)(F)F)CCN(CCS)C1 ZINC000306256420 359471855 /nfs/dbraw/zinc/47/18/55/359471855.db2.gz PQZRGWKKGWNQLF-LURJTMIESA-N 0 1 215.240 0.915 10 30 BCEEMN N=C(N)NN=Cc1cnn(Cc2ccccc2)c1 ZINC000057778801 181322505 /nfs/dbraw/zinc/32/25/05/181322505.db2.gz ZJPHHGXWOVSIPB-GIDUJCDVSA-N 0 1 242.286 0.539 10 30 BCEEMN N#Cc1ccc(NCC(=O)N2CCNCC2)cc1 ZINC000037716343 364542506 /nfs/dbraw/zinc/54/25/06/364542506.db2.gz DDUZYSHMBOWVOI-UHFFFAOYSA-N 0 1 244.298 0.402 10 30 BCEEMN C=CCCC(=O)N1CC[C@@H]2OCCN[C@@H]2C1 ZINC000404101799 369420235 /nfs/dbraw/zinc/42/02/35/369420235.db2.gz ZSICDJKGSIAWBY-MNOVXSKESA-N 0 1 224.304 0.542 10 30 BCEEMN CN1CC[C@@H](N2CCC[C@@H](C=O)C2)C1=O ZINC000227187436 371795794 /nfs/dbraw/zinc/79/57/94/371795794.db2.gz XCBQLVHPGGPITN-NXEZZACHSA-N 0 1 210.277 0.128 10 30 BCEEMN OCC#Cc1cc(F)ccc1CN1CC[C@@H](O)C1 ZINC000061711514 183032178 /nfs/dbraw/zinc/03/21/78/183032178.db2.gz MVKBKKCCDZXWDU-CQSZACIVSA-N 0 1 249.285 0.736 10 30 BCEEMN CCCN[C@@](C)(C#N)CN1CC[N@@H+](C)[C@H](C)C1 ZINC000104131168 169284371 /nfs/dbraw/zinc/28/43/71/169284371.db2.gz XXEPMIAOAXKEPQ-OLZOCXBDSA-N 0 1 238.379 0.904 10 30 BCEEMN CCCN[C@@](C)(C#N)CN1CCN(C)[C@H](C)C1 ZINC000104131168 169284373 /nfs/dbraw/zinc/28/43/73/169284373.db2.gz XXEPMIAOAXKEPQ-OLZOCXBDSA-N 0 1 238.379 0.904 10 30 BCEEMN C[C@H](CC#N)NC(=O)[C@@H]1CSCCN1 ZINC000126884330 384205516 /nfs/dbraw/zinc/20/55/16/384205516.db2.gz NFFWLBKWCQDSCS-SFYZADRCSA-N 0 1 213.306 0.110 10 30 BCEEMN C[C@H](C#N)N1CCN(C[C@H]2CCCO2)CC1 ZINC000049819502 384568080 /nfs/dbraw/zinc/56/80/80/384568080.db2.gz AUJNTXMPYXBTSZ-VXGBXAGGSA-N 0 1 223.320 0.695 10 30 BCEEMN COC(=O)C1=C2CCN(C)C[C@@H]2CCC1=O ZINC000062721947 385776353 /nfs/dbraw/zinc/77/63/53/385776353.db2.gz PEJOUWGAJPRCMN-QMMMGPOBSA-N 0 1 223.272 0.771 10 30 BCEEMN N[C@H](C=O)CSc1cc(O)ccc1O ZINC000216085701 385858371 /nfs/dbraw/zinc/85/83/71/385858371.db2.gz IKFZBEHZLREZOV-ZCFIWIBFSA-N 0 1 213.258 0.716 10 30 BCEEMN N#C[C@@H]1CCC[C@@H]1NCCN1C(=O)CCC1=O ZINC000342794176 388498466 /nfs/dbraw/zinc/49/84/66/388498466.db2.gz JYDIEHUKQQHWSX-UWVGGRQHSA-N 0 1 235.287 0.417 10 30 BCEEMN C[C@@H]1NC(=O)CC[C@@H]1NCc1ccc(C#N)o1 ZINC000281516437 388804495 /nfs/dbraw/zinc/80/44/95/388804495.db2.gz AKIQQXDBLLOAMF-KWQFWETISA-N 0 1 233.271 0.908 10 30 BCEEMN O=S1(=O)CCCC1=C([O-])C=CCl ZINC000575468857 388841288 /nfs/dbraw/zinc/84/12/88/388841288.db2.gz SHKDADGSVDLKQH-KGGZQZJCSA-N 0 1 208.666 0.885 10 30 BCEEMN N/C(CCN1CCN(c2ccccn2)CC1)=N\O ZINC000019425726 132324947 /nfs/dbraw/zinc/32/49/47/132324947.db2.gz ZWGNZLIBBDOWRT-UHFFFAOYSA-N 0 1 249.318 0.340 10 30 BCEEMN CNC(=O)C1CN([C@@H]2CC[C@H](C#N)C2)C1 ZINC000334394486 133627143 /nfs/dbraw/zinc/62/71/43/133627143.db2.gz BNNFFRZZFHUYJR-WCBMZHEXSA-N 0 1 207.277 0.356 10 30 BCEEMN C#CC(CC)(CC)NC(=O)CN(C)C[C@H](C)O ZINC000070143992 166114422 /nfs/dbraw/zinc/11/44/22/166114422.db2.gz AWVSHUWUDOUQFA-NSHDSACASA-N 0 1 240.347 0.607 10 30 BCEEMN C=CCNC1=N[C@@H]2CS(=O)(=O)C[C@H]2S1 ZINC000067335384 166397566 /nfs/dbraw/zinc/39/75/66/166397566.db2.gz XDBZARBOKLGVLA-RNFRBKRXSA-N 0 1 232.330 0.030 10 30 BCEEMN CC(C)[C@@H](C#N)C(=O)N[C@H]1CCCN(C)C1 ZINC000044824045 167339972 /nfs/dbraw/zinc/33/99/72/167339972.db2.gz DYTIXQQDHXCQHD-WDEREUQCSA-N 0 1 223.320 0.993 10 30 BCEEMN CC(C)[C@@H](C#N)C(=O)N[C@@H]1CCCN(C)C1 ZINC000044824043 167340463 /nfs/dbraw/zinc/34/04/63/167340463.db2.gz DYTIXQQDHXCQHD-GHMZBOCLSA-N 0 1 223.320 0.993 10 30 BCEEMN CCNC(=O)CCN1CCN([C@@H](C)C#N)CC1 ZINC000104053936 170051817 /nfs/dbraw/zinc/05/18/17/170051817.db2.gz PCUOYXFYHXTRMV-NSHDSACASA-N 0 1 238.335 0.042 10 30 BCEEMN CCN[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000037945549 170155827 /nfs/dbraw/zinc/15/58/27/170155827.db2.gz QGPJRWIEPLRQAD-JTQLQIEISA-N 0 1 203.245 0.694 10 30 BCEEMN CCOCCCN1CCN(CC#N)CC1 ZINC000049815033 170373569 /nfs/dbraw/zinc/37/35/69/170373569.db2.gz SJKVSSKPZKVJTD-UHFFFAOYSA-N 0 1 211.309 0.554 10 30 BCEEMN CC[C@H](C#N)N1CCC[N@@H+](CC(=O)[O-])CC1 ZINC000061146168 171219294 /nfs/dbraw/zinc/21/92/94/171219294.db2.gz WSGXYKZSNJZRRX-SNVBAGLBSA-N 0 1 225.292 0.381 10 30 BCEEMN C=CC[C@H]1CCCN(C(=O)[C@H](N)COC)C1 ZINC000662636911 412252946 /nfs/dbraw/zinc/25/29/46/412252946.db2.gz SRMGBBSASZJKQE-WDEREUQCSA-N 0 1 226.320 0.775 10 30 BCEEMN C[C@H](NCc1ccc(C#N)cc1)C(=O)NC(N)=O ZINC000037749145 176873625 /nfs/dbraw/zinc/87/36/25/176873625.db2.gz KJJUKGDRRNYYFK-QMMMGPOBSA-N 0 1 246.270 0.231 10 30 BCEEMN CC#CCC[N@H+]1CCN(C[C@H](C)O)[C@@H](C)C1 ZINC000248397692 323018325 /nfs/dbraw/zinc/01/83/25/323018325.db2.gz SCZVHMFVIVKNJL-STQMWFEESA-N 0 1 224.348 0.787 10 30 BCEEMN C#CCNC(=O)[C@@H]1CCc2[nH]c(C)nc2C1 ZINC000220622562 584945071 /nfs/dbraw/zinc/94/50/71/584945071.db2.gz SDNDEVMEFNVNBM-SECBINFHSA-N 0 1 217.272 0.572 10 30 BCEEMN C#CCNCC(=O)N[C@H]1CCOc2ccccc21 ZINC000105861377 588226902 /nfs/dbraw/zinc/22/69/02/588226902.db2.gz DAJIPMXNEXXNHF-LBPRGKRZSA-N 0 1 244.294 0.849 10 30 BCEEMN CC1CC(C(=O)N[C@@H]2CNC[C@H]2C#N)C1 ZINC000309489760 632419463 /nfs/dbraw/zinc/41/94/63/632419463.db2.gz HZAXPVRUFXNUHX-YDYPAMBWSA-N 0 1 207.277 0.260 10 30 BCEEMN C#CCNC(=O)[C@@H](C)N1CCC[C@H](C(C)=O)C1 ZINC000111690241 712688168 /nfs/dbraw/zinc/68/81/68/712688168.db2.gz ODXHSSFSZHHQBG-PWSUYJOCSA-N 0 1 236.315 0.425 10 30 BCEEMN C=C[C@H](C(=O)[O-])[N@H+]1C[C@@H]2CSC[C@@H]2C1 ZINC000711572771 712310277 /nfs/dbraw/zinc/31/02/77/712310277.db2.gz JJVVGEZQZCVDAX-HRDYMLBCSA-N 0 1 213.302 0.920 10 30 BCEEMN