smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCSCCOCC(F)(F)CN ZINC000685955884 538901859 /nfs/dbraw/zinc/90/18/59/538901859.db2.gz GUGKBDMUZNECRI-UHFFFAOYSA-N 0 1 229.292 0.977 10 0 BCAEMN O=C([O-])C(F)(F)C[NH2+][C@@H]1CCC[C@@H]1O ZINC000685956225 538902057 /nfs/dbraw/zinc/90/20/57/538902057.db2.gz OHWWZCJZSHILQT-RITPCOANSA-N 0 1 209.192 0.209 10 0 BCAEMN C[C@H](O)CCC[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956404 538902743 /nfs/dbraw/zinc/90/27/43/538902743.db2.gz ANMOVDUHBMIDTO-LURJTMIESA-N 0 1 211.208 0.457 10 0 BCAEMN C[C@@H](CCCO)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685956436 538903013 /nfs/dbraw/zinc/90/30/13/538903013.db2.gz BEINJYJPMLBDLZ-LURJTMIESA-N 0 1 211.208 0.457 10 0 BCAEMN O=C([O-])C(F)(F)C[NH2+][C@H]1CCCOC1 ZINC000685957444 538904359 /nfs/dbraw/zinc/90/43/59/538904359.db2.gz RRTLRHVDJUWBBC-LURJTMIESA-N 0 1 209.192 0.475 10 0 BCAEMN CC(C)(CCO)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957310 538904546 /nfs/dbraw/zinc/90/45/46/538904546.db2.gz QMTHIHUDNZOCST-UHFFFAOYSA-N 0 1 211.208 0.457 10 0 BCAEMN C[C@@H](CO)[C@H](C)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957538 538904780 /nfs/dbraw/zinc/90/47/80/538904780.db2.gz URORMPLEVAKTRX-WDSKDSINSA-N 0 1 211.208 0.313 10 0 BCAEMN C[C@@H](CO)[C@@H](C)[NH2+]CC(F)(F)C(=O)[O-] ZINC000685957535 538904976 /nfs/dbraw/zinc/90/49/76/538904976.db2.gz URORMPLEVAKTRX-NTSWFWBYSA-N 0 1 211.208 0.313 10 0 BCAEMN CC[N@H+]1CCO[C@H](Cn2cnc(N)c2)C1 ZINC000685964199 538911084 /nfs/dbraw/zinc/91/10/84/538911084.db2.gz LECSOOMEDPOAJH-VIFPVBQESA-N 0 1 210.281 0.186 10 0 BCAEMN CS(=O)(=O)N1CCCC[C@@H]1c1cnc[nH]1 ZINC000616615357 398174399 /nfs/dbraw/zinc/17/43/99/398174399.db2.gz NNHFGYAUDICNDF-SECBINFHSA-N 0 1 229.305 0.896 10 0 BCAEMN Cc1cc(N(C)Cc2nnc[nH]2)nnc1C ZINC000302846467 178101130 /nfs/dbraw/zinc/10/11/30/178101130.db2.gz GSUOTHJOJUODRW-UHFFFAOYSA-N 0 1 218.264 0.848 10 0 BCAEMN O=C(NCc1nnc[nH]1)c1cncs1 ZINC000222364389 398185422 /nfs/dbraw/zinc/18/54/22/398185422.db2.gz CNEQBBOCSNHPNZ-UHFFFAOYSA-N 0 1 209.234 0.191 10 0 BCAEMN Cc1cc(NCc2nn[nH]n2)ccc1N ZINC000044925662 178176250 /nfs/dbraw/zinc/17/62/50/178176250.db2.gz QPAQVFZUILOUAA-UHFFFAOYSA-N 0 1 204.237 0.702 10 0 BCAEMN Cc1cc(NCc2nnc[nH]2)n2ncnc2n1 ZINC000037919996 178176529 /nfs/dbraw/zinc/17/65/29/178176529.db2.gz LGSKQEMZYGXBJJ-UHFFFAOYSA-N 0 1 230.235 0.163 10 0 BCAEMN Cc1cc(O)c(-c2ccnc3ncnn32)c(=O)o1 ZINC000072439782 178194151 /nfs/dbraw/zinc/19/41/51/178194151.db2.gz VFLSQYCNPHMVMJ-UHFFFAOYSA-N 0 1 244.210 0.759 10 0 BCAEMN C[C@@H](O)[C@H](C)Nc1cc(C(=O)[O-])cc[nH+]1 ZINC000306642531 361771997 /nfs/dbraw/zinc/77/19/97/361771997.db2.gz TZSJHYVJHPDZLN-NKWVEPMBSA-N 0 1 210.233 0.961 10 0 BCAEMN C=C[C@H](C(=O)[O-])[N@H+]1CC[C@](C)(COC)C1 ZINC000381186013 398233647 /nfs/dbraw/zinc/23/36/47/398233647.db2.gz SCPDFBINFGBPPS-KOLCDFICSA-N 0 1 213.277 0.984 10 0 BCAEMN C[NH+](C)C(C)(C)c1nccc(C(=O)[O-])n1 ZINC000306643689 361815404 /nfs/dbraw/zinc/81/54/04/361815404.db2.gz XLUGTBSQIYUKSR-UHFFFAOYSA-N 0 1 209.249 0.972 10 0 BCAEMN COC(OC)C(=O)C=C(O)[C@@H]1CCOC1 ZINC000229650887 538939871 /nfs/dbraw/zinc/93/98/71/538939871.db2.gz VJYMCXKUVZRKDL-SSDOTTSWSA-N 0 1 216.233 0.170 10 0 BCAEMN CO[C@H]1C[C@H](CO)N(Cc2cncs2)C1 ZINC000343992245 365649676 /nfs/dbraw/zinc/64/96/76/365649676.db2.gz VYOJUNLGJAMATA-BDAKNGLRSA-N 0 1 228.317 0.725 10 0 BCAEMN C[C@H]1COC[C@H](C2C(=O)CCCC2=O)N1 ZINC000230796253 538951000 /nfs/dbraw/zinc/95/10/00/538951000.db2.gz PNEUSCRZCTXTFY-JGVFFNPUSA-N 0 1 211.261 0.302 10 0 BCAEMN CN1C(=O)NC(=O)/C1=C/c1ccc2c(c1)OCO2 ZINC000006287752 342775732 /nfs/dbraw/zinc/77/57/32/342775732.db2.gz LCBXNZYEBQYNND-YWEYNIOJSA-N 0 1 246.222 0.938 10 0 BCAEMN C[C@@H]1CC[N@@H+](C[C@@](C)(O)C(=O)[O-])[C@@H](C)C1 ZINC000227070021 342806499 /nfs/dbraw/zinc/80/64/99/342806499.db2.gz NWGPKRXZEMOEHO-WCABBAIRSA-N 0 1 215.293 0.942 10 0 BCAEMN COc1cccc(CN[C@@H]2CCNC2=O)c1 ZINC000390569071 539026539 /nfs/dbraw/zinc/02/65/39/539026539.db2.gz UNBCWZAFJGLUAY-LLVKDONJSA-N 0 1 220.272 0.673 10 0 BCAEMN CC(C)c1cnn([C@@H](C)[C@@H](N)C(N)=O)c1 ZINC000710697897 539028050 /nfs/dbraw/zinc/02/80/50/539028050.db2.gz CFHBTHGPQISTOF-IONNQARKSA-N 0 1 210.281 0.380 10 0 BCAEMN C[N@H+]1CCCN(c2ccc(N)cc2CO)CC1 ZINC000144015759 361989144 /nfs/dbraw/zinc/98/91/44/361989144.db2.gz AZXZYOFQQRSPAL-UHFFFAOYSA-N 0 1 235.331 0.903 10 0 BCAEMN CC1(C)CC[NH+](CC[C@H](N)C(=O)[O-])CC1 ZINC000062533062 539016544 /nfs/dbraw/zinc/01/65/44/539016544.db2.gz IQUZKOVOPQUDDB-VIFPVBQESA-N 0 1 214.309 0.910 10 0 BCAEMN C[C@H](C[N@H+]1CCOCC1(C)C)C(=O)[O-] ZINC000042462467 362001611 /nfs/dbraw/zinc/00/16/11/362001611.db2.gz VFCRCOXDRBCHLH-MRVPVSSYSA-N 0 1 201.266 0.818 10 0 BCAEMN CC(C)[C@@H](O)[C@](N)(O)c1ccccc1C=O ZINC000309151192 342897715 /nfs/dbraw/zinc/89/77/15/342897715.db2.gz IFVNVAKGPCNPSI-VXGBXAGGSA-N 0 1 223.272 0.620 10 0 BCAEMN CCOc1ncnc(NN)c1Br ZINC000233797769 342884130 /nfs/dbraw/zinc/88/41/30/342884130.db2.gz GJGMDPXQDOTVSV-UHFFFAOYSA-N 0 1 233.069 0.923 10 0 BCAEMN Nc1nc2cc3nc[nH]c3cc2c(=O)[nH]1 ZINC000016051807 342905203 /nfs/dbraw/zinc/90/52/03/342905203.db2.gz VQSMWFVKBKMHTO-UHFFFAOYSA-N 0 1 201.189 0.382 10 0 in-vivo BCAEMN O=C([O-])[C@H]1C[C@@H](O)C[N@H+](Cc2ccccc2)C1 ZINC000116177773 342922064 /nfs/dbraw/zinc/92/20/64/342922064.db2.gz KAGQKUPTQWTGOJ-NWDGAFQWSA-N 0 1 235.283 0.954 10 0 BCAEMN Cn1c(CN)nnc1S[C@H]1CCOC1 ZINC000070533291 398330423 /nfs/dbraw/zinc/33/04/23/398330423.db2.gz ASCDTCPWHAWGCU-LURJTMIESA-N 0 1 214.294 0.155 10 0 BCAEMN C[C@@H]1C[C@H]([N@@H+](C)C(C)(C)C(=O)[O-])CN1C ZINC000127830617 398332659 /nfs/dbraw/zinc/33/26/59/398332659.db2.gz FLTZGGOJPWXDDC-BDAKNGLRSA-N 0 1 214.309 0.874 10 0 BCAEMN Nc1ccccc1-c1nnc(Cn2cncn2)[nH]1 ZINC000040175762 342959899 /nfs/dbraw/zinc/95/98/99/342959899.db2.gz NVYLTPWIMTXICC-UHFFFAOYSA-N 0 1 241.258 0.694 10 0 BCAEMN Cn1ccnc1CCNc1ccncc1C(N)=O ZINC000302128454 187207358 /nfs/dbraw/zinc/20/73/58/187207358.db2.gz BIUOHUWAKBFMSA-UHFFFAOYSA-N 0 1 245.286 0.569 10 0 BCAEMN C[C@@H]1CC[N@@H+]([C@@H]2CCC[C@H]2O)[C@H]1C(=O)[O-] ZINC000299905953 349790103 /nfs/dbraw/zinc/79/01/03/349790103.db2.gz DOUBSJRRINNAMS-ZYUZMQFOSA-N 0 1 213.277 0.695 10 0 BCAEMN COc1ccc(CN[C@H]2CCO[C@H]2C)nn1 ZINC000304286142 187224574 /nfs/dbraw/zinc/22/45/74/187224574.db2.gz MZNMHUZRGGHGNZ-WPRPVWTQSA-N 0 1 223.276 0.752 10 0 BCAEMN O=C([O-])C[N@H+]1CC[C@H](NC(=O)C2CCC2)C1 ZINC000390186999 343078856 /nfs/dbraw/zinc/07/88/56/343078856.db2.gz MAEQNXPWOCNWQD-VIFPVBQESA-N 0 1 226.276 0.062 10 0 BCAEMN CC[C@]1(C(=O)OC)N[C@@H](C)Cc2[nH]cnc21 ZINC000584883893 343087117 /nfs/dbraw/zinc/08/71/17/343087117.db2.gz WCDWRXFIJGHLPQ-CPCISQLKSA-N 0 1 223.276 0.722 10 0 BCAEMN CC[C@]1(C(=O)OC)N[C@H](C)Cc2[nH]cnc21 ZINC000584883894 343087130 /nfs/dbraw/zinc/08/71/30/343087130.db2.gz WCDWRXFIJGHLPQ-HQJQHLMTSA-N 0 1 223.276 0.722 10 0 BCAEMN c1c([C@H]2CNCCO2)nc2ccccn12 ZINC000082914641 343075132 /nfs/dbraw/zinc/07/51/32/343075132.db2.gz MQODJTKXWKHERS-SNVBAGLBSA-N 0 1 203.245 0.995 10 0 BCAEMN COC[C@@H](N)C(=O)NCCC1CCCC1 ZINC000088003174 136282613 /nfs/dbraw/zinc/28/26/13/136282613.db2.gz YYFLHFGWJCZHHN-SNVBAGLBSA-N 0 1 214.309 0.657 10 0 BCAEMN CC[C@H]1CCCN1C(=O)[C@H](N)COC ZINC000088003376 136283385 /nfs/dbraw/zinc/28/33/85/136283385.db2.gz HXBBUCBVHUHEJN-DTWKUNHWSA-N 0 1 200.282 0.361 10 0 BCAEMN C[C@@H]1CCC[N@@H+](C[C@@H](N)C(=O)[O-])CC1 ZINC000216827321 343378393 /nfs/dbraw/zinc/37/83/93/343378393.db2.gz GMYJSMBYNZYDEP-RKDXNWHRSA-N 0 1 200.282 0.520 10 0 BCAEMN CC(=O)N1CCNC[C@@H]1c1ccccc1N ZINC000148105456 343389808 /nfs/dbraw/zinc/38/98/08/343389808.db2.gz DMZCUCJTRQYBGK-GFCCVEGCSA-N 0 1 219.288 0.762 10 0 BCAEMN CCOC(=O)c1c[nH+]ccc1NCC(=O)[O-] ZINC000263516353 136374833 /nfs/dbraw/zinc/37/48/33/136374833.db2.gz OULDKALJJLGKAO-UHFFFAOYSA-N 0 1 224.216 0.755 10 0 BCAEMN OCCc1ccccc1[C@@H]1COCCN1 ZINC000616641853 343529313 /nfs/dbraw/zinc/52/93/13/343529313.db2.gz OSDZVXVYGGAIQY-LBPRGKRZSA-N 0 1 207.273 0.882 10 0 BCAEMN CCOC(=O)N1CCOCC[C@H]1c1c[nH]nn1 ZINC000616656247 343532075 /nfs/dbraw/zinc/53/20/75/343532075.db2.gz DBIGSXMPJTZZKF-VIFPVBQESA-N 0 1 240.263 0.725 10 0 BCAEMN COC[C@@H](N)C(=O)N(CC1CC1)C(C)C ZINC000088003863 343690038 /nfs/dbraw/zinc/69/00/38/343690038.db2.gz LCFGFKTZEIAPEE-SNVBAGLBSA-N 0 1 214.309 0.607 10 0 BCAEMN OC[C@@H]1CN(CC[C@H]2CCCO2)CCO1 ZINC000088094157 343704937 /nfs/dbraw/zinc/70/49/37/343704937.db2.gz UFZHLZYDYLNNAR-MNOVXSKESA-N 0 1 215.293 0.249 10 0 BCAEMN COC[C@H](N)C(=O)NC1C(C)(C)C1(C)C ZINC000088004967 343688371 /nfs/dbraw/zinc/68/83/71/343688371.db2.gz ZGYGEWYCNJZAKI-ZETCQYMHSA-N 0 1 214.309 0.511 10 0 BCAEMN COC[C@@H](N)C(=O)NC1C(C)(C)C1(C)C ZINC000088004966 343688445 /nfs/dbraw/zinc/68/84/45/343688445.db2.gz ZGYGEWYCNJZAKI-SSDOTTSWSA-N 0 1 214.309 0.511 10 0 BCAEMN COC[C@@H](N)C(=O)Nc1ccc(F)cc1 ZINC000088002369 343689693 /nfs/dbraw/zinc/68/96/93/343689693.db2.gz OYXSVBMBNZYWPJ-SECBINFHSA-N 0 1 212.224 0.738 10 0 BCAEMN O=C([O-])c1cc(=O)[nH]c(C[NH+]2CCCC2)n1 ZINC000328348125 537829536 /nfs/dbraw/zinc/82/95/36/537829536.db2.gz MMXFGCNFFYAOHL-UHFFFAOYSA-N 0 1 223.232 0.476 10 0 BCAEMN Nn1c(C(F)(F)C(F)(F)F)n[nH]c1=S ZINC000022201942 343926562 /nfs/dbraw/zinc/92/65/62/343926562.db2.gz UBBNFTFOGQZYKV-UHFFFAOYSA-N 0 1 234.153 0.935 10 0 BCAEMN C[C@@]1(C(=O)[O-])CC[N@@H+](Cc2ncno2)C1 ZINC000070798252 343955829 /nfs/dbraw/zinc/95/58/29/343955829.db2.gz UXCGOULMNCEXRO-SECBINFHSA-N 0 1 211.221 0.366 10 0 BCAEMN CC(=O)CC(=O)N[C@@H]1CC[N@@H+](C)[C@H](C)C1 ZINC000157903690 344100340 /nfs/dbraw/zinc/10/03/40/344100340.db2.gz NBZVXCHWAGPGQG-PSASIEDQSA-N 0 1 212.293 0.564 10 0 BCAEMN COC1CC([N@H+]2CC[C@@H](C(=O)[O-])[C@@H]2C)C1 ZINC000234614888 344156957 /nfs/dbraw/zinc/15/69/57/344156957.db2.gz CCIPFPICKIIQSR-AUXWQGHOSA-N 0 1 213.277 0.959 10 0 BCAEMN CN(C)CC(=O)N[C@@H]1CCCCC[C@H]1O ZINC000130851771 344225293 /nfs/dbraw/zinc/22/52/93/344225293.db2.gz XCOXNLHAGCIKDS-NXEZZACHSA-N 0 1 214.309 0.358 10 0 BCAEMN COC[C@@H](N)C(=O)NC1Cc2ccccc2C1 ZINC000300447427 347037369 /nfs/dbraw/zinc/03/73/69/347037369.db2.gz KQQANBPCXHOMCR-GFCCVEGCSA-N 0 1 234.299 0.244 10 0 BCAEMN CN1CCN(C[C@@H]2CCCCC2=O)CC1 ZINC000060719883 344198143 /nfs/dbraw/zinc/19/81/43/344198143.db2.gz IZSHOVBXFMVZIH-NSHDSACASA-N 0 1 210.321 0.993 10 0 BCAEMN COC[C@@H](N)C(=O)NC[C@H]1CC2CCC1CC2 ZINC000400066820 344271436 /nfs/dbraw/zinc/27/14/36/344271436.db2.gz JKRJGPIUVMKWJM-KIDURHIOSA-N 0 1 240.347 0.903 10 0 BCAEMN COC[C@@H](N)C(=O)NC[C@@H]1CC2CCC1CC2 ZINC000400066822 344271592 /nfs/dbraw/zinc/27/15/92/344271592.db2.gz JKRJGPIUVMKWJM-MMVSWEMESA-N 0 1 240.347 0.903 10 0 BCAEMN CC(=C1NNC(=S)O1)S(C)(=O)=O ZINC000167773794 347047803 /nfs/dbraw/zinc/04/78/03/347047803.db2.gz VPXKIJFIBYLLBX-GSVOUGTGSA-N 0 1 208.264 0.464 10 0 BCAEMN COc1ncnc(NN)c1Br ZINC000234897165 344450119 /nfs/dbraw/zinc/45/01/19/344450119.db2.gz CSYCAXDMGAFQOC-UHFFFAOYSA-N 0 1 219.042 0.533 10 0 BCAEMN CS(=O)(=O)N1CCC[C@H]1c1cnc[nH]1 ZINC000616610116 344479262 /nfs/dbraw/zinc/47/92/62/344479262.db2.gz NKLMTONVWMRBOR-QMMMGPOBSA-N 0 1 215.278 0.506 10 0 BCAEMN [NH3+][C@@H]1CC[C@H]2CN(C(=O)c3ncccc3[O-])C[C@@H]12 ZINC000381171990 344482206 /nfs/dbraw/zinc/48/22/06/344482206.db2.gz LOGZLGRFKMLNSE-IVZWLZJFSA-N 0 1 247.298 0.597 10 0 BCAEMN CC(C)[N@@H+](C)[C@@H]1CC[C@@]([NH3+])(C(=O)[O-])C1 ZINC000225820676 344558349 /nfs/dbraw/zinc/55/83/49/344558349.db2.gz VPYXNJTUSMNXPW-SCZZXKLOSA-N 0 1 200.282 0.661 10 0 BCAEMN CC(C)[N@H+](C)[C@@H]1CC[C@@](N)(C(=O)[O-])C1 ZINC000225820676 344558351 /nfs/dbraw/zinc/55/83/51/344558351.db2.gz VPYXNJTUSMNXPW-SCZZXKLOSA-N 0 1 200.282 0.661 10 0 BCAEMN CC(C)[N@@H+](C)[C@@H]1CC[C@@](N)(C(=O)[O-])C1 ZINC000225820676 344558354 /nfs/dbraw/zinc/55/83/54/344558354.db2.gz VPYXNJTUSMNXPW-SCZZXKLOSA-N 0 1 200.282 0.661 10 0 BCAEMN COC(=O)c1ccc([N+](=O)[O-])c(C#N)c1O ZINC000396135220 344613287 /nfs/dbraw/zinc/61/32/87/344613287.db2.gz HPCUPICFUQXRED-UHFFFAOYSA-N 0 1 222.156 0.959 10 0 BCAEMN 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/nfs/dbraw/zinc/96/95/66/537969566.db2.gz CVWUJYDCKWMSGS-MRVPVSSYSA-N 0 1 221.260 0.902 10 0 BCAEMN COCC(=O)NCC[C@@](C)(N)C(F)F ZINC000669379265 537976589 /nfs/dbraw/zinc/97/65/89/537976589.db2.gz ZHANMXXEMNUZIE-MRVPVSSYSA-N 0 1 210.224 0.122 10 0 BCAEMN CCOC(=O)N1CC[C@@H](c2nn[n-]n2)C1 ZINC000616613508 349958047 /nfs/dbraw/zinc/95/80/47/349958047.db2.gz TZNODCRERXROMF-ZCFIWIBFSA-N 0 1 211.225 0.146 10 0 BCAEMN CCOC(=O)N1CC[C@@H](c2nn[nH]n2)C1 ZINC000616613508 349958051 /nfs/dbraw/zinc/95/80/51/349958051.db2.gz TZNODCRERXROMF-ZCFIWIBFSA-N 0 1 211.225 0.146 10 0 BCAEMN CC1(C[N@H+]2CC[C@H]3OCCN[C@H]3C2)CC1 ZINC000381590372 346393315 /nfs/dbraw/zinc/39/33/15/346393315.db2.gz JEPZNLUXIAUQTH-WDEREUQCSA-N 0 1 210.321 0.849 10 0 BCAEMN O=C([O-])C1CN([C@H]2C[C@@H]3CCCC[N@H+]3C2)C1 ZINC000725241225 537977293 /nfs/dbraw/zinc/97/72/93/537977293.db2.gz BTXRLDAIVKHJRK-QWRGUYRKSA-N 0 1 224.304 0.630 10 0 BCAEMN C[C@H]1CSC(NN2CCN(C)CC2)=N1 ZINC000148834926 346464961 /nfs/dbraw/zinc/46/49/61/346464961.db2.gz ZSIKZVHRJVFYRO-QMMMGPOBSA-N 0 1 214.338 0.230 10 0 BCAEMN CCCCS(=O)(=O)N1CC[C@@H](N(C)C)C1 ZINC000170873469 346465062 /nfs/dbraw/zinc/46/50/62/346465062.db2.gz TZPCXXOWLHUUNW-SNVBAGLBSA-N 0 1 234.365 0.752 10 0 BCAEMN C[C@H]([C@H](C)C(=O)[O-])[N@@H+]1CCC[C@@H](N)C1 ZINC000222011812 349970218 /nfs/dbraw/zinc/97/02/18/349970218.db2.gz DZOOJMYUUDSKBO-DJLDLDEBSA-N 0 1 200.282 0.519 10 0 BCAEMN C[C@H]([C@H](C)C(=O)[O-])[N@H+]1CCC[C@@H](N)C1 ZINC000222011812 349970220 /nfs/dbraw/zinc/97/02/20/349970220.db2.gz DZOOJMYUUDSKBO-DJLDLDEBSA-N 0 1 200.282 0.519 10 0 BCAEMN C[C@H]([C@H](C)C(=O)[O-])N1CCC[C@@H]([NH3+])C1 ZINC000222011812 349970225 /nfs/dbraw/zinc/97/02/25/349970225.db2.gz DZOOJMYUUDSKBO-DJLDLDEBSA-N 0 1 200.282 0.519 10 0 BCAEMN C[C@@]1(C(=O)N2CCNCC2)CCCS1 ZINC000164509592 346607115 /nfs/dbraw/zinc/60/71/15/346607115.db2.gz SSHSPAYLPPEMKK-JTQLQIEISA-N 0 1 214.334 0.704 10 0 BCAEMN C[C@@H]1C[C@@H](NCCn2cncn2)c2nccn21 ZINC000381743950 346796568 /nfs/dbraw/zinc/79/65/68/346796568.db2.gz ZYOSCJTXCVQVQN-NXEZZACHSA-N 0 1 232.291 0.770 10 0 BCAEMN CC[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)C[C@H](N)C1 ZINC000251199106 362844667 /nfs/dbraw/zinc/84/46/67/362844667.db2.gz FXJZXLPPFFNYQR-XHNCKOQMSA-N 0 1 200.282 0.519 10 0 BCAEMN CC[C@H](C(=O)[O-])[N@H+]1C[C@@H](C)C[C@H](N)C1 ZINC000251199106 362844671 /nfs/dbraw/zinc/84/46/71/362844671.db2.gz FXJZXLPPFFNYQR-XHNCKOQMSA-N 0 1 200.282 0.519 10 0 BCAEMN C[C@@](N)(CCNS(=O)(=O)C1CC1)C(F)F ZINC000669380943 537992588 /nfs/dbraw/zinc/99/25/88/537992588.db2.gz TZJIZHLUQRDVLJ-MRVPVSSYSA-N 0 1 242.291 0.441 10 0 BCAEMN CC[N@H+](CC(=O)[O-])C[C@@H](O)C(C)(C)C ZINC000308535324 347821228 /nfs/dbraw/zinc/82/12/28/347821228.db2.gz LCRXKGCMYOIHJK-MRVPVSSYSA-N 0 1 203.282 0.800 10 0 BCAEMN Nc1nc(NCc2ccccc2)[nH]c(=O)c1N ZINC000204448651 348319909 /nfs/dbraw/zinc/31/99/09/348319909.db2.gz IPYPYPJKBDAXFF-UHFFFAOYSA-N 0 1 231.259 0.546 10 0 BCAEMN C[C@H](CN1CC[C@H](C)[C@H]([NH3+])C1)C(=O)[O-] ZINC000251747690 362905340 /nfs/dbraw/zinc/90/53/40/362905340.db2.gz SAOCHVOZBHFVPH-DJLDLDEBSA-N 0 1 200.282 0.376 10 0 BCAEMN C[C@H](C[N@@H+]1CC[C@H](C)[C@H](N)C1)C(=O)[O-] ZINC000251747690 362905345 /nfs/dbraw/zinc/90/53/45/362905345.db2.gz SAOCHVOZBHFVPH-DJLDLDEBSA-N 0 1 200.282 0.376 10 0 BCAEMN C[C@H](C[N@H+]1CC[C@H](C)[C@H](N)C1)C(=O)[O-] ZINC000251747690 362905350 /nfs/dbraw/zinc/90/53/50/362905350.db2.gz SAOCHVOZBHFVPH-DJLDLDEBSA-N 0 1 200.282 0.376 10 0 BCAEMN CCCNC(=O)CN1CCC[C@H](O)[C@H]1C ZINC000395015802 323185126 /nfs/dbraw/zinc/18/51/26/323185126.db2.gz NRQYYDNFPMOQQT-ZJUUUORDSA-N 0 1 214.309 0.358 10 0 BCAEMN C[C@@H]1CC[C@@H](C)[N@H+]([C@H](C[NH3+])C(=O)[O-])C1 ZINC000251757868 362907895 /nfs/dbraw/zinc/90/78/95/362907895.db2.gz KASYYIGIAJKCTC-IWSPIJDZSA-N 0 1 200.282 0.519 10 0 BCAEMN C[C@@H]1CC[C@@H](C)[N@@H+]([C@H](CN)C(=O)[O-])C1 ZINC000251757868 362907900 /nfs/dbraw/zinc/90/79/00/362907900.db2.gz KASYYIGIAJKCTC-IWSPIJDZSA-N 0 1 200.282 0.519 10 0 BCAEMN C[C@@H]1CC[C@@H](C)[N@H+]([C@H](CN)C(=O)[O-])C1 ZINC000251757868 362907905 /nfs/dbraw/zinc/90/79/05/362907905.db2.gz KASYYIGIAJKCTC-IWSPIJDZSA-N 0 1 200.282 0.519 10 0 BCAEMN C/C(=C/Cl)CN1CC[C@H](O)[C@@H](CO)C1 ZINC000396922292 349997644 /nfs/dbraw/zinc/99/76/44/349997644.db2.gz SHSPCIIISMZNDP-LTAOASPFSA-N 0 1 219.712 0.804 10 0 BCAEMN C[C@H](CC(=O)[O-])[N@H+]1C[C@@H](C)NC[C@H]1C ZINC000251820354 362929107 /nfs/dbraw/zinc/92/91/07/362929107.db2.gz OXRPKBGWCHMSTM-IWSPIJDZSA-N 0 1 200.282 0.532 10 0 BCAEMN C[C@H](CC(=O)[O-])N1C[C@@H](C)[NH2+]C[C@H]1C ZINC000251820354 362929113 /nfs/dbraw/zinc/92/91/13/362929113.db2.gz OXRPKBGWCHMSTM-IWSPIJDZSA-N 0 1 200.282 0.532 10 0 BCAEMN CCN1CC[N@@H+](CC)CC(C(=O)[O-])C1 ZINC000202063055 350001594 /nfs/dbraw/zinc/00/15/94/350001594.db2.gz VYESHACPMCSADY-UHFFFAOYSA-N 0 1 200.282 0.345 10 0 BCAEMN CCCC[C@@H](N)c1nnc2c(=O)n(C)ccn21 ZINC000616574108 349076582 /nfs/dbraw/zinc/07/65/82/349076582.db2.gz OTJACGBRJNRSIX-MRVPVSSYSA-N 0 1 235.291 0.618 10 0 BCAEMN C[N@H+]1CCC[C@@H](n2cccc(C(=O)[O-])c2=O)C1 ZINC000616577302 349113512 /nfs/dbraw/zinc/11/35/12/349113512.db2.gz SZVXPXDYPVNTLE-SECBINFHSA-N 0 1 236.271 0.813 10 0 BCAEMN CC[C@H](C(=N)NO)n1cc(S(C)(=O)=O)cn1 ZINC000725253002 538034801 /nfs/dbraw/zinc/03/48/01/538034801.db2.gz ZUIMAVZQAUXCJQ-SSDOTTSWSA-N 0 1 246.292 0.194 10 0 BCAEMN C[C@@H](C(=O)[O-])C(=O)N1CC[N@H+]2CCCC[C@H]2C1 ZINC000253251794 349229615 /nfs/dbraw/zinc/22/96/15/349229615.db2.gz WUNDFNBAXHIHOH-ZJUUUORDSA-N 0 1 240.303 0.404 10 0 BCAEMN Cc1n[nH]c(C)c1CN[C@H]1CCS(=O)(=O)C1 ZINC000036864483 179825796 /nfs/dbraw/zinc/82/57/96/179825796.db2.gz IRTNXTQSXITUFT-VIFPVBQESA-N 0 1 243.332 0.303 10 0 BCAEMN CCOC(=O)C1=C(O)[C@@H]2CCCCN2CC1 ZINC000616581719 349287397 /nfs/dbraw/zinc/28/73/97/349287397.db2.gz BCNSNQRFDAMMSJ-UWVGGRQHSA-N 0 1 225.288 0.993 10 0 BCAEMN CC(C)[C@H](O)C[N@@H+](CC(=O)[O-])C1CC1 ZINC000300846540 349361766 /nfs/dbraw/zinc/36/17/66/349361766.db2.gz GGJKZUSRZNCKSZ-SECBINFHSA-N 0 1 201.266 0.552 10 0 BCAEMN CN(C[C@H]1CC[N@@H+](C)C1)c1cc(C#N)cnn1 ZINC000397009813 350042559 /nfs/dbraw/zinc/04/25/59/350042559.db2.gz XTKVTKAVDCDKJE-JTQLQIEISA-N 0 1 231.303 0.736 10 0 BCAEMN C[C@@H]1CC[N@@H+](C[C@H](N)C(=O)[O-])[C@H](C)C1 ZINC000051747074 350087860 /nfs/dbraw/zinc/08/78/60/350087860.db2.gz GCIBTJLPZXHGAQ-HLTSFMKQSA-N 0 1 200.282 0.519 10 0 BCAEMN Cc1nc(N[C@@H]2CCS(=O)(=O)C2)ccc1N ZINC000082550063 180023361 /nfs/dbraw/zinc/02/33/61/180023361.db2.gz LOGPJXNECNDSBD-MRVPVSSYSA-N 0 1 241.316 0.571 10 0 BCAEMN Cc1nc2cc(N)ccc2n1[C@H](C)C(N)=O ZINC000052852878 180082396 /nfs/dbraw/zinc/08/23/96/180082396.db2.gz AYJLEFQJMSPWLU-ZCFIWIBFSA-N 0 1 218.260 0.973 10 0 BCAEMN Cn1nccc1C1=NN([C@H]2CCC[C@@H]2O)C(=O)C1 ZINC000725257077 538062073 /nfs/dbraw/zinc/06/20/73/538062073.db2.gz GHZBZBZCADVZNT-QWRGUYRKSA-N 0 1 248.286 0.270 10 0 BCAEMN COCC(O)=C1COC2(CCCC2)C1=O ZINC000725257419 538062895 /nfs/dbraw/zinc/06/28/95/538062895.db2.gz OVOQGIIEXMFLIA-MRVPVSSYSA-N 0 1 212.245 0.730 10 0 BCAEMN Cn1nccc1-c1cc(=O)[n-]c([C@H]([NH3+])C2CC2)n1 ZINC000725257860 538069224 /nfs/dbraw/zinc/06/92/24/538069224.db2.gz ZGSDBQAYPFPYAY-LLVKDONJSA-N 0 1 245.286 0.993 10 0 BCAEMN Cc1nccc(CNC2(CO)CCC2)n1 ZINC000129425574 180187716 /nfs/dbraw/zinc/18/77/16/180187716.db2.gz QHXREAJGLRLZAB-UHFFFAOYSA-N 0 1 207.277 0.790 10 0 BCAEMN CCn1nccc1CN[C@H]1CCCNC1=O ZINC000162689921 350339387 /nfs/dbraw/zinc/33/93/87/350339387.db2.gz JCRBDQQYGUEOCO-JTQLQIEISA-N 0 1 222.292 0.271 10 0 BCAEMN Cc1nn(C)c(C)c1[C@@H](NC(C)C)C(N)=O ZINC000037943563 180346491 /nfs/dbraw/zinc/34/64/91/180346491.db2.gz VLOJCCVUDHWGSI-SNVBAGLBSA-N 0 1 224.308 0.561 10 0 BCAEMN Cc1nn(C)c(N2CCC[N@@H+](C)CC2)c1N ZINC000036748989 180355387 /nfs/dbraw/zinc/35/53/87/180355387.db2.gz XXGYQRPOZCGHRQ-UHFFFAOYSA-N 0 1 223.324 0.453 10 0 BCAEMN Cc1nn(C)c(N2CCN(C(C)C)CC2)c1N ZINC000036170610 180356261 /nfs/dbraw/zinc/35/62/61/180356261.db2.gz FCIIKMCGAINPAV-UHFFFAOYSA-N 0 1 237.351 0.841 10 0 BCAEMN Cc1nn(C)c(C)c1CN[C@@H](C)C(N)=O ZINC000035148883 180340679 /nfs/dbraw/zinc/34/06/79/180340679.db2.gz DISFRJSXCQYECF-ZETCQYMHSA-N 0 1 210.281 0.000 10 0 BCAEMN CC(C)CNC(=O)N1CC2(C1)CNCC2(F)F ZINC000725264890 538092861 /nfs/dbraw/zinc/09/28/61/538092861.db2.gz RBBSOMKKGKFGMR-UHFFFAOYSA-N 0 1 247.289 0.893 10 0 BCAEMN CC(C)C[N@H+]1CCC[C@H]1CNC(=O)C(=O)[O-] ZINC000336739532 350493903 /nfs/dbraw/zinc/49/39/03/350493903.db2.gz LJYDRVUBVWKHMZ-VIFPVBQESA-N 0 1 228.292 0.308 10 0 BCAEMN CC(C)(O)CN1CCN(CC(F)F)CC1 ZINC000070558113 350536170 /nfs/dbraw/zinc/53/61/70/350536170.db2.gz HXEKMIQSKYNHCB-UHFFFAOYSA-N 0 1 222.279 0.640 10 0 BCAEMN C[C@H](C(=O)[O-])[C@H](C)[N@H+]1CCN[C@H](C)C1 ZINC000229145043 350567386 /nfs/dbraw/zinc/56/73/86/350567386.db2.gz OFJIKUCYMPQKKN-VGMNWLOBSA-N 0 1 200.282 0.389 10 0 BCAEMN C[C@H](C(=O)[O-])[C@H](C)N1CC[NH2+][C@H](C)C1 ZINC000229145043 350567388 /nfs/dbraw/zinc/56/73/88/350567388.db2.gz OFJIKUCYMPQKKN-VGMNWLOBSA-N 0 1 200.282 0.389 10 0 BCAEMN CCOC(=O)c1n[nH]nc1-c1[nH]cnc1CC ZINC000725266634 538097080 /nfs/dbraw/zinc/09/70/80/538097080.db2.gz XNCSPYVLYIRHKV-UHFFFAOYSA-N 0 1 235.247 0.934 10 0 BCAEMN OCCN1CCO[C@@H](c2ncc[nH]2)CC1 ZINC000616596268 350632445 /nfs/dbraw/zinc/63/24/45/350632445.db2.gz UZWYKMKXGZIZQJ-SECBINFHSA-N 0 1 211.265 0.165 10 0 BCAEMN CC(C)[C@H](C)[N@H+]1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000306677287 350831090 /nfs/dbraw/zinc/83/10/90/350831090.db2.gz YKDSRUPGZNCXGN-YIZRAAEISA-N 0 1 201.266 0.551 10 0 BCAEMN CSCc1nc([C@@H]2CNCCO2)no1 ZINC000159519781 350836884 /nfs/dbraw/zinc/83/68/84/350836884.db2.gz FKRPTRFPURDYDS-LURJTMIESA-N 0 1 215.278 0.594 10 0 BCAEMN CN[C@H](c1cc(C)ns1)c1nnc[nH]1 ZINC000306682157 350838312 /nfs/dbraw/zinc/83/83/12/350838312.db2.gz QIVCQPDNUCBDBU-SSDOTTSWSA-N 0 1 209.278 0.878 10 0 BCAEMN N[C@H]1CN(Cc2ccc(Br)o2)C1=O ZINC000306676068 350827836 /nfs/dbraw/zinc/82/78/36/350827836.db2.gz VEZKMYYUSMYBEW-LURJTMIESA-N 0 1 245.076 0.712 10 0 BCAEMN C[C@H]1C[N@H+](C2CCOCC2)C[C@H]1C(=O)[O-] ZINC000251939439 350907424 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538904680 /nfs/dbraw/zinc/90/46/80/538904680.db2.gz VAIFLTYLYNAZLD-LURJTMIESA-N 0 1 209.192 0.067 10 0 BCAEMN O=C([O-])C(F)(F)C[NH2+][C@@H]1CCSC1 ZINC000685958384 538905830 /nfs/dbraw/zinc/90/58/30/538905830.db2.gz XSFLMBRABBZBGN-RXMQYKEDSA-N 0 1 211.233 0.801 10 0 BCAEMN CC(C)[C@]1(CO)C[C@H]1CN1CCOCC1 ZINC000685961938 538908964 /nfs/dbraw/zinc/90/89/64/538908964.db2.gz YPIOPHNRUCHRKN-NWDGAFQWSA-N 0 1 213.321 0.973 10 0 BCAEMN CC(C)[C@@]1(CO)C[C@H]1CN1CCOCC1 ZINC000685961939 538909097 /nfs/dbraw/zinc/90/90/97/538909097.db2.gz YPIOPHNRUCHRKN-RYUDHWBXSA-N 0 1 213.321 0.973 10 0 BCAEMN Cc1cc(CNC2CCS(=O)CC2)on1 ZINC000044987507 178019505 /nfs/dbraw/zinc/01/95/05/178019505.db2.gz NBKQDVHLKARGBB-UHFFFAOYSA-N 0 1 228.317 0.984 10 0 BCAEMN C[C@@H]1CCC[N@@H+]([C@H](CN)C(=O)[O-])CC1 ZINC000252120225 398185585 /nfs/dbraw/zinc/18/55/85/398185585.db2.gz JFIZPSSDBWAHLL-RKDXNWHRSA-N 0 1 200.282 0.520 10 0 BCAEMN C[C@@H]1CCC[N@H+]([C@H](CN)C(=O)[O-])CC1 ZINC000252120225 398185587 /nfs/dbraw/zinc/18/55/87/398185587.db2.gz JFIZPSSDBWAHLL-RKDXNWHRSA-N 0 1 200.282 0.520 10 0 BCAEMN CNCc1cn(C)nc1Br ZINC000606278867 538930243 /nfs/dbraw/zinc/93/02/43/538930243.db2.gz SFRISSLJJULBPM-UHFFFAOYSA-N 0 1 204.071 0.902 10 0 BCAEMN C[C@H](O)[C@H](C)[N@H+]1CC[C@H](C(=O)[O-])[C@H](C)C1 ZINC000306640723 361749338 /nfs/dbraw/zinc/74/93/38/361749338.db2.gz KNLWCWWPIIFFON-KATARQTJSA-N 0 1 215.293 0.798 10 0 BCAEMN C[C@H](O)[C@H](C)[N@H+]1CC[C@@H](C(=O)[O-])[C@H](C)C1 ZINC000306640724 361749418 /nfs/dbraw/zinc/74/94/18/361749418.db2.gz KNLWCWWPIIFFON-XFWSIPNHSA-N 0 1 215.293 0.798 10 0 BCAEMN C[C@@H]1NC(=O)CC[C@@H]1NCc1ncc[nH]1 ZINC000336774231 398235048 /nfs/dbraw/zinc/23/50/48/398235048.db2.gz ZKAKTOCQQHPTHA-YUMQZZPRSA-N 0 1 208.265 0.166 10 0 BCAEMN C[C@@H]1COC[C@H](C2C(=O)CCCC2=O)N1 ZINC000230796250 538951019 /nfs/dbraw/zinc/95/10/19/538951019.db2.gz PNEUSCRZCTXTFY-HTQZYQBOSA-N 0 1 211.261 0.302 10 0 BCAEMN CCC(CC)NC(=O)C[N@@H+](C)C[C@H](C)C(=O)[O-] ZINC000042707256 168376869 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LGENGJNGPPUGFT-LLVKDONJSA-N 0 1 237.303 0.420 10 0 BCAEMN Brc1cncc(Nc2nn[nH]n2)c1 ZINC000575465217 412040265 /nfs/dbraw/zinc/04/02/65/412040265.db2.gz BVJCYCJOGHXMTR-UHFFFAOYSA-N 0 1 241.052 1.101 10 0 BCAEMN CC[C@@](N)(C(N)=O)c1ccc(OC)cc1 ZINC000037460044 171193872 /nfs/dbraw/zinc/19/38/72/171193872.db2.gz FTKQAWZMDBVREU-NSHDSACASA-N 0 1 208.261 0.745 10 0 BCAEMN CC[C@@]1(C(=O)[O-])CC[N@H+]([C@@H](C)C(=O)N(C)C)C1 ZINC000062936870 171197836 /nfs/dbraw/zinc/19/78/36/171197836.db2.gz INCPKTRXVWGKLS-JOYOIKCWSA-N 0 1 242.319 0.650 10 0 BCAEMN CC[C@H](C(=O)[O-])[N@H+]1CC[S@@](=O)[C@@H](C)C1 ZINC000306953037 171237353 /nfs/dbraw/zinc/23/73/53/171237353.db2.gz HPJCXWIBPHTTDN-PSQXESDUSA-N 0 1 219.306 0.302 10 0 BCAEMN CC[C@H](C)NC(=O)[C@@H](C)N[C@@H](C)C(=O)N(C)C ZINC000042570878 171332118 /nfs/dbraw/zinc/33/21/18/171332118.db2.gz QJAXOIFZVHHHJK-AEJSXWLSSA-N 0 1 243.351 0.356 10 0 BCAEMN COC[C@@H](N)C(=O)NCCC(C)(C)F ZINC000662662553 412262869 /nfs/dbraw/zinc/26/28/69/412262869.db2.gz GXYOJPYRXDAHKB-SSDOTTSWSA-N 0 1 206.261 0.215 10 0 BCAEMN COC[C@@H](N)C(=O)NC[C@]1(C)CC1(F)F ZINC000662666098 412265284 /nfs/dbraw/zinc/26/52/84/412265284.db2.gz NRQOKKSUZLHTJP-SVRRBLITSA-N 0 1 222.235 0.122 10 0 BCAEMN CCc1ncc(CN[C@@H](C)C(=O)NC)s1 ZINC000042562145 172019472 /nfs/dbraw/zinc/01/94/72/172019472.db2.gz UYMIXFWVANXCBY-ZETCQYMHSA-N 0 1 227.333 0.930 10 0 BCAEMN CCc1ncc(CN[C@H](C)C(=O)NC)s1 ZINC000042562147 172020252 /nfs/dbraw/zinc/02/02/52/172020252.db2.gz UYMIXFWVANXCBY-SSDOTTSWSA-N 0 1 227.333 0.930 10 0 BCAEMN CCc1noc(C)c1CN1C[C@H](O)C[C@@H]1CO ZINC000274152988 172077722 /nfs/dbraw/zinc/07/77/22/172077722.db2.gz JBNFYWDVFHNYNU-NXEZZACHSA-N 0 1 240.303 0.473 10 0 BCAEMN CCn1nc(C)c(CNCC(=O)NC)c1C ZINC000163867463 172244824 /nfs/dbraw/zinc/24/48/24/172244824.db2.gz XWQKQWVYRPITBH-UHFFFAOYSA-N 0 1 224.308 0.355 10 0 BCAEMN CN(C)C(=O)CCNc1ncnc2[nH]cnc21 ZINC000037752200 172361492 /nfs/dbraw/zinc/36/14/92/172361492.db2.gz JVUOCCANGIPBQV-UHFFFAOYSA-N 0 1 234.263 0.243 10 0 BCAEMN CN(CC[NH+](C)C)c1[n-]c(=O)nc2ccccc21 ZINC000005285558 172454162 /nfs/dbraw/zinc/45/41/62/172454162.db2.gz PBDXCYFZZLXZOB-UHFFFAOYSA-N 0 1 246.314 0.921 10 0 BCAEMN C[N@H+]1CCCN(C(=O)CCCCC(=O)[O-])CC1 ZINC000035325652 173012766 /nfs/dbraw/zinc/01/27/66/173012766.db2.gz FKJITNUWCFWDIV-UHFFFAOYSA-N 0 1 242.319 0.796 10 0 BCAEMN CN1CCC[N@@H+](CC(C)(C)C(=O)[O-])CC1 ZINC000051287188 173014765 /nfs/dbraw/zinc/01/47/65/173014765.db2.gz XQHCTHBXUATOMT-UHFFFAOYSA-N 0 1 214.309 0.735 10 0 BCAEMN CN(C(=O)CC(=O)[O-])[C@H]1CCC[N@@H+](C)C1 ZINC000053251055 173043436 /nfs/dbraw/zinc/04/34/36/173043436.db2.gz MSOGBKYSGLCBNS-QMMMGPOBSA-N 0 1 214.265 0.014 10 0 BCAEMN CN1CCC[C@H](Nc2nccn(C)c2=O)C1 ZINC000061751485 173046772 /nfs/dbraw/zinc/04/67/72/173046772.db2.gz GBPCVRLZJYDRMM-VIFPVBQESA-N 0 1 222.292 0.286 10 0 BCAEMN C[NH+]1CCN(C(=O)C2(C(=O)[O-])CCC2)CC1 ZINC000050289615 173065110 /nfs/dbraw/zinc/06/51/10/173065110.db2.gz CGJUALKQRVSHBH-UHFFFAOYSA-N 0 1 226.276 0.015 10 0 BCAEMN CN1CCN(CCNc2ccncn2)CC1 ZINC000040863221 173081306 /nfs/dbraw/zinc/08/13/06/173081306.db2.gz MUGIZMHBCMLUNE-UHFFFAOYSA-N 0 1 221.308 0.136 10 0 BCAEMN C[NH+]1CCN(N[C@H](C(=O)[O-])c2ccccc2)CC1 ZINC000074402483 173092037 /nfs/dbraw/zinc/09/20/37/173092037.db2.gz XDBPOGDYTKXMIK-LBPRGKRZSA-N 0 1 249.314 0.564 10 0 BCAEMN C[N@H+]1CC[C@@H](C(=O)N(CCC(=O)[O-])C2CC2)C1 ZINC000037758596 173110986 /nfs/dbraw/zinc/11/09/86/173110986.db2.gz HHBMZOUGRVULNO-SECBINFHSA-N 0 1 240.303 0.404 10 0 BCAEMN CN1CC[C@@H](NC(=O)c2cc(N)ccc2F)C1 ZINC000042543600 173122359 /nfs/dbraw/zinc/12/23/59/173122359.db2.gz BVGHGFXTOKQLEY-SECBINFHSA-N 0 1 237.278 0.842 10 0 BCAEMN C[N@H+]1CC[C@@H](NC(=O)c2ccccc2C(=O)[O-])C1 ZINC000042546254 173123107 /nfs/dbraw/zinc/12/31/07/173123107.db2.gz FNZOHKZBASZHBE-SECBINFHSA-N 0 1 248.282 0.819 10 0 BCAEMN C[N@H+]1CC[C@@H](NC(=O)c2cccc(C(=O)[O-])c2)C1 ZINC000042550087 173124156 /nfs/dbraw/zinc/12/41/56/173124156.db2.gz MSXBWTZMWSBNPK-LLVKDONJSA-N 0 1 248.282 0.819 10 0 BCAEMN CN(C[C@H]1CC[N@@H+](C)C1)C(=O)CCCC(=O)[O-] ZINC000071188640 173142869 /nfs/dbraw/zinc/14/28/69/173142869.db2.gz LOCALGRZKBVXHB-JTQLQIEISA-N 0 1 242.319 0.651 10 0 BCAEMN CN(C[C@H]1CC[N@H+](C)C1)C(=O)c1ncccc1[O-] ZINC000071190583 173143950 /nfs/dbraw/zinc/14/39/50/173143950.db2.gz NOHNMTKEKXXXSY-JTQLQIEISA-N 0 1 249.314 0.811 10 0 BCAEMN CN(C[C@H]1CC[N@@H+](C)C1)C(=O)c1ncccc1[O-] ZINC000071190583 173143954 /nfs/dbraw/zinc/14/39/54/173143954.db2.gz NOHNMTKEKXXXSY-JTQLQIEISA-N 0 1 249.314 0.811 10 0 BCAEMN CN1CC[C@H](N2CCC[C@H](c3nnc[nH]3)C2)C1=O ZINC000328635537 173150425 /nfs/dbraw/zinc/15/04/25/173150425.db2.gz CCJMNFKCGWWCNY-UWVGGRQHSA-N 0 1 249.318 0.215 10 0 BCAEMN CNC(=O)CNCc1ccc2c[nH]nc2c1 ZINC000163781819 173277273 /nfs/dbraw/zinc/27/72/73/173277273.db2.gz LZHVFPAVLJRYDE-UHFFFAOYSA-N 0 1 218.260 0.399 10 0 BCAEMN CNC(=O)CN[C@@H]1CCCc2c1cnn2C ZINC000037224644 173278148 /nfs/dbraw/zinc/27/81/48/173278148.db2.gz NHMLOCLIQLOKKS-SECBINFHSA-N 0 1 222.292 0.133 10 0 BCAEMN CNC(=O)CN[C@H](C)c1scnc1C ZINC000037254164 173278400 /nfs/dbraw/zinc/27/84/00/173278400.db2.gz HRJJLZHCPUFAFI-ZCFIWIBFSA-N 0 1 213.306 0.848 10 0 BCAEMN CNC(=O)Cc1n[nH]c(COc2ccccc2)n1 ZINC000040358894 173283719 /nfs/dbraw/zinc/28/37/19/173283719.db2.gz FFGIBVMOPIWAEN-UHFFFAOYSA-N 0 1 246.270 0.672 10 0 BCAEMN CNC(=O)[C@@H]1CCCN1Cc1ccccc1N ZINC000042391088 173299083 /nfs/dbraw/zinc/29/90/83/173299083.db2.gz VKQFIDTYYOWTJF-LBPRGKRZSA-N 0 1 233.315 0.979 10 0 BCAEMN CNC(=O)[C@H]1CCCCN1[C@@H](C)CC(=O)OC ZINC000042423107 173306322 /nfs/dbraw/zinc/30/63/22/173306322.db2.gz FXLFIFOXTIFEBD-VHSXEESVSA-N 0 1 242.319 0.539 10 0 BCAEMN CNC(=O)[C@H]1CCC[N@H+]1[C@@H](C)CC(=O)[O-] ZINC000042394913 173307061 /nfs/dbraw/zinc/30/70/61/173307061.db2.gz FHLAOIGMSHGKHZ-JGVFFNPUSA-N 0 1 214.265 0.060 10 0 BCAEMN C[NH2+]CCNC(=O)c1cc(Cl)ccc1[O-] ZINC000054244259 173354856 /nfs/dbraw/zinc/35/48/56/173354856.db2.gz DWJKGPVRJZEYDC-UHFFFAOYSA-N 0 1 228.679 0.995 10 0 BCAEMN CNCc1cc(CN2CCO[C@H](C)C2)on1 ZINC000052382448 173386980 /nfs/dbraw/zinc/38/69/80/173386980.db2.gz QGUYANLQXACKSJ-SECBINFHSA-N 0 1 225.292 0.615 10 0 BCAEMN CNCc1nnnn1CCOc1ccccc1 ZINC000054747069 173398775 /nfs/dbraw/zinc/39/87/75/173398775.db2.gz AMOQJXZWFPFEEK-UHFFFAOYSA-N 0 1 233.275 0.472 10 0 BCAEMN CNCc1nnnn1-c1c(C)cccc1C ZINC000054744582 173398855 /nfs/dbraw/zinc/39/88/55/173398855.db2.gz QMFCWGCGWKKVHL-UHFFFAOYSA-N 0 1 217.276 0.999 10 0 BCAEMN CNCc1nnnn1Cc1ccccc1C ZINC000054746256 173398952 /nfs/dbraw/zinc/39/89/52/173398952.db2.gz ZHDMCGYCVBMKRW-UHFFFAOYSA-N 0 1 217.276 0.749 10 0 BCAEMN CNCc1nnnn1Cc1cccc(F)c1 ZINC000054746076 173398973 /nfs/dbraw/zinc/39/89/73/173398973.db2.gz WQMPWYBDGJCGGT-UHFFFAOYSA-N 0 1 221.239 0.580 10 0 BCAEMN CNCc1nnnn1-c1c(F)cccc1F ZINC000054744537 173399018 /nfs/dbraw/zinc/39/90/18/173399018.db2.gz PEASDZRQZMVARU-UHFFFAOYSA-N 0 1 225.202 0.660 10 0 BCAEMN CNCc1nnnn1Cc1ccc(C)cc1 ZINC000054745701 173399064 /nfs/dbraw/zinc/39/90/64/173399064.db2.gz AXXAJLANFHESPC-UHFFFAOYSA-N 0 1 217.276 0.749 10 0 BCAEMN CN[C@H](CO)c1c(OC)cc(OC)cc1OC ZINC000038121370 173452752 /nfs/dbraw/zinc/45/27/52/173452752.db2.gz LQKKMVOLHOUULW-SECBINFHSA-N 0 1 241.287 0.965 10 0 BCAEMN COCCNC(=O)N1CCN2CCCC[C@H]2C1 ZINC000105064530 174323012 /nfs/dbraw/zinc/32/30/12/174323012.db2.gz CGLGYANMKXPEPN-NSHDSACASA-N 0 1 241.335 0.513 10 0 BCAEMN COc1ccc([C@](C)(N)C(N)=O)cc1OC ZINC000037460135 175199669 /nfs/dbraw/zinc/19/96/69/175199669.db2.gz BOMKFTUKYZAHBZ-NSHDSACASA-N 0 1 224.260 0.363 10 0 BCAEMN COc1ccc2c(c1OC)CNC[C@H]2O ZINC000036155578 175223038 /nfs/dbraw/zinc/22/30/38/175223038.db2.gz SPFNWFJSDMUDFU-SECBINFHSA-N 0 1 209.245 0.840 10 0 BCAEMN COc1ccccc1-n1ncc(CN)n1 ZINC000062606225 175312729 /nfs/dbraw/zinc/31/27/29/175312729.db2.gz IILAPPGRCVYYKS-UHFFFAOYSA-N 0 1 204.233 0.735 10 0 BCAEMN C[C@@H](NCC(=O)NC(N)=O)c1cccs1 ZINC000035135170 175863201 /nfs/dbraw/zinc/86/32/01/175863201.db2.gz XTZBCIWEAXOIQB-ZCFIWIBFSA-N 0 1 227.289 0.594 10 0 BCAEMN C[C@@H](c1ccc(F)cc1)n1nnnc1CN ZINC000054747373 176015481 /nfs/dbraw/zinc/01/54/81/176015481.db2.gz MDZUEZQHKGODDL-ZETCQYMHSA-N 0 1 221.239 0.880 10 0 BCAEMN C[C@@H]1CCCC[N@H+]1CCC(=O)NCCC(=O)[O-] ZINC000049477670 176070621 /nfs/dbraw/zinc/07/06/21/176070621.db2.gz KRAQPVFXFSGRQB-SNVBAGLBSA-N 0 1 242.319 0.842 10 0 BCAEMN C[C@@H]1CCC[N@H+](CC[C@H](N)C(=O)[O-])C1 ZINC000062441096 176098662 /nfs/dbraw/zinc/09/86/62/176098662.db2.gz UHDGRPJZZAWQDF-BDAKNGLRSA-N 0 1 200.282 0.520 10 0 BCAEMN C[C@@H]1CCC[N@@H+](CC[C@H](N)C(=O)[O-])C1 ZINC000062441096 176098664 /nfs/dbraw/zinc/09/86/64/176098664.db2.gz UHDGRPJZZAWQDF-BDAKNGLRSA-N 0 1 200.282 0.520 10 0 BCAEMN C[C@@H]1CC[N@@H+](CCn2cc(C(=O)[O-])nn2)C1 ZINC000040718671 176170199 /nfs/dbraw/zinc/17/01/99/176170199.db2.gz XLZCECJDKJZJLH-MRVPVSSYSA-N 0 1 224.264 0.318 10 0 BCAEMN C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2C2CC2)CCN1 ZINC000237608781 176256576 /nfs/dbraw/zinc/25/65/76/176256576.db2.gz NJBBLZDSMKVZPM-FBIMIBRVSA-N 0 1 208.305 0.853 10 0 BCAEMN C[C@@H]1CN(C(=O)[C@H](N)c2ccccc2)CCN1C ZINC000104138634 176257750 /nfs/dbraw/zinc/25/77/50/176257750.db2.gz QPPSPDPCCTZQMP-DGCLKSJQSA-N 0 1 247.342 0.849 10 0 BCAEMN C[C@@H]1CN(CCn2cc(N)cn2)CC(C)(C)O1 ZINC000050614914 176296438 /nfs/dbraw/zinc/29/64/38/176296438.db2.gz PPGKDRXMQXTSQD-SNVBAGLBSA-N 0 1 238.335 0.965 10 0 BCAEMN C[C@@H]1C[NH+](C[C@@H]2CC[C@H](C(=O)[O-])O2)C[C@@H](C)O1 ZINC000051395123 176297476 /nfs/dbraw/zinc/29/74/76/176297476.db2.gz PWQFKZHPMCXQFW-CHWFTXMASA-N 0 1 243.303 0.728 10 0 BCAEMN C[C@@H]1CNCCN1C(=O)[C@@H]1C[C@H]1C1CC1 ZINC000124874400 176325400 /nfs/dbraw/zinc/32/54/00/176325400.db2.gz ZYICVMBCOIIJDV-DVVUODLYSA-N 0 1 208.305 0.853 10 0 BCAEMN C[C@@H]1CSC(N[C@]2(C)CCS(=O)(=O)C2)=N1 ZINC000044931829 176349152 /nfs/dbraw/zinc/34/91/52/176349152.db2.gz WRQSHTKVBMWRML-VXNVDRBHSA-N 0 1 248.373 0.645 10 0 BCAEMN C[C@H](NC[C@@H](O)c1cc(F)ccc1F)C(N)=O ZINC000037891154 176859512 /nfs/dbraw/zinc/85/95/12/176859512.db2.gz VBTPJQUBGLMVOT-QUBYGPBYSA-N 0 1 244.241 0.462 10 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