smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000002760206 303219397 /nfs/dbraw/zinc/21/93/97/303219397.db2.gz SPDMIMIENWXSRN-DHZHZOJOSA-N 0 2 281.271 1.265 50 10 CDCALN Cc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C)C(=O)[O-] ZINC000000289796 301068650 /nfs/dbraw/zinc/06/86/50/301068650.db2.gz PHJZJPUBGIRGCQ-MRVPVSSYSA-N 0 2 277.276 1.370 50 10 biogenic CDCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000000446583 361984552 /nfs/dbraw/zinc/98/45/52/361984552.db2.gz ZHSZQQXSIGLRTL-DHZHZOJOSA-N 0 2 299.242 1.649 50 10 CDCALN CCCCNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000019595396 356493332 /nfs/dbraw/zinc/49/33/32/356493332.db2.gz MTCCEJJHWGMAKN-BENRWUELSA-N 0 2 287.319 1.543 50 10 CDCALN CS(C)=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000013773510 357320768 /nfs/dbraw/zinc/32/07/68/357320768.db2.gz ASVLGEKVUIADLN-UHFFFAOYSA-N 0 2 282.296 1.109 50 10 CDCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CO ZINC000100558406 358831873 /nfs/dbraw/zinc/83/18/73/358831873.db2.gz KQBQGLGALZGHCQ-YVMONPNESA-N 0 2 266.640 1.365 50 10 CDCALN O=[N+]([O-])c1cc(C[NH+]2CCOCC2)c([O-])c2ncccc12 ZINC000000103522 355887248 /nfs/dbraw/zinc/88/72/48/355887248.db2.gz JGPOSHZTEOQDBZ-UHFFFAOYSA-N 0 2 289.291 1.681 50 10 CDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNC3CC3)C2=O)cc1C ZINC000005739985 357603353 /nfs/dbraw/zinc/60/33/53/357603353.db2.gz HAJJXPIWFWZTDX-JYRVWZFOSA-N 0 2 299.330 1.522 50 10 CDCALN COc1cc([N+](=O)[O-])cc(CN2CCOCC2)c1O ZINC000004986391 170049640 /nfs/dbraw/zinc/04/96/40/170049640.db2.gz VSLFARZDOBPHEZ-UHFFFAOYSA-N 0 2 268.269 1.141 50 10 CDCALN O=c1cc(O)n(-c2ccc(Br)cc2)[nH]1 ZINC000000039383 482459388 /nfs/dbraw/zinc/45/93/88/482459388.db2.gz PMOATPTZPPATNK-UHFFFAOYSA-N 0 2 255.071 1.217 50 10 CDCALN Cn1cccc1/C=C1\C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000012469987 356300996 /nfs/dbraw/zinc/30/09/96/356300996.db2.gz BQKXFSHVCPBHAY-JLHYYAGUSA-N 0 2 295.298 1.692 50 10 CDCALN O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c21 ZINC000006090922 170174938 /nfs/dbraw/zinc/17/49/38/170174938.db2.gz ZHTQCPCDXKMMLU-UHFFFAOYSA-N 0 2 260.201 1.769 50 10 biogenic,in-vitro CDCALN CCNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000019595423 935717061 /nfs/dbraw/zinc/71/70/61/935717061.db2.gz OWSDTQMAHBGMIP-YFHOEESVSA-N 0 2 293.710 1.416 50 10 CDCALN O=[N+]([O-])c1ccc(O)c(C2=C[C@](O)(C(F)(F)F)NN2)c1 ZINC000020446024 171206306 /nfs/dbraw/zinc/20/63/06/171206306.db2.gz DANMCXZURXWMHB-VIFPVBQESA-N 0 2 291.185 1.249 50 10 CDCALN Cc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@@H](C)C(=O)[O-] ZINC000002968146 301068671 /nfs/dbraw/zinc/06/86/71/301068671.db2.gz PHJZJPUBGIRGCQ-QMMMGPOBSA-N 0 2 277.276 1.370 50 10 CDCALN CN(C)c1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000000040760 355881437 /nfs/dbraw/zinc/88/14/37/355881437.db2.gz UVBBPRJLXWJSHK-WDEREUQCSA-N 0 2 252.339 1.541 50 10 CDCALN CN(C)c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1 ZINC000000040758 289411375 /nfs/dbraw/zinc/41/13/75/289411375.db2.gz UVBBPRJLXWJSHK-GHMZBOCLSA-N 0 2 252.339 1.541 50 10 CDCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nn1cnnc1 ZINC000100498067 358830814 /nfs/dbraw/zinc/83/08/14/358830814.db2.gz KYXRDQUEBUMDKU-KPKJPENVSA-N 0 2 268.280 1.128 50 10 CDCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1nn[nH]n1 ZINC000005417230 170096913 /nfs/dbraw/zinc/09/69/13/170096913.db2.gz SLTPSINWAKAGQF-GHXNOFRVSA-N 0 2 297.322 1.535 50 10 CDCALN CCOC(=O)c1[nH]cnc1N=NN1C[C@@H](C)O[C@@H](C)C1 ZINC000252626726 369401438 /nfs/dbraw/zinc/40/14/38/369401438.db2.gz RENUCHRPOFBGRK-DTORHVGOSA-N 0 2 281.316 1.694 50 10 CDCALN CCNC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000100369215 678917657 /nfs/dbraw/zinc/91/76/57/678917657.db2.gz BHSYNWXZLCZWFN-NTMALXAHSA-N 0 2 273.292 1.071 50 10 CDCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc[nH]2)C1=O ZINC000000440907 355911697 /nfs/dbraw/zinc/91/16/97/355911697.db2.gz CHOCQGLIHOQWMM-FMIVXFBMSA-N 0 2 295.298 1.990 50 10 CDCALN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc[nH]1 ZINC000100409725 356428695 /nfs/dbraw/zinc/42/86/95/356428695.db2.gz URLUVPFUFFJKTD-CSKARUKUSA-N 0 2 299.261 1.820 50 10 CDCALN COc1ccc(O)c([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1 ZINC000080350777 295167512 /nfs/dbraw/zinc/16/75/12/295167512.db2.gz XVSYUPSWEVHGMV-PSASIEDQSA-N 0 2 255.295 1.189 50 10 CDCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1nn[nH]n1 ZINC000104001828 397927747 /nfs/dbraw/zinc/92/77/47/397927747.db2.gz SLTPSINWAKAGQF-KPKJPENVSA-N 0 2 297.322 1.535 50 10 CDCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc[nH]1 ZINC000002274727 304656642 /nfs/dbraw/zinc/65/66/42/304656642.db2.gz JOMLKGQUNVDHQN-XYOKQWHBSA-N 0 2 299.261 1.820 50 10 CDCALN CC[C@@H](C)NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000019595391 356493249 /nfs/dbraw/zinc/49/32/49/356493249.db2.gz VCFMGYIKKXRIGQ-WJEYQPDNSA-N 0 2 287.319 1.541 50 10 CDCALN COc1ccc(O)c([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1 ZINC000013726629 295167171 /nfs/dbraw/zinc/16/71/71/295167171.db2.gz XVSYUPSWEVHGMV-WCBMZHEXSA-N 0 2 255.295 1.189 50 10 CDCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)cc1 ZINC000000210238 359313369 /nfs/dbraw/zinc/31/33/69/359313369.db2.gz BIPQUPFCQZMATF-UKTHLTGXSA-N 0 2 295.298 1.990 50 10 CDCALN CCOC(=O)c1[nH]cnc1N=NN1C[C@@H](C)O[C@H](C)C1 ZINC000004115057 391330477 /nfs/dbraw/zinc/33/04/77/391330477.db2.gz RENUCHRPOFBGRK-AXEULIRQSA-N 0 2 281.316 1.694 50 10 CDCALN O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O ZINC000003983883 356013748 /nfs/dbraw/zinc/01/37/48/356013748.db2.gz XNWPXDGRBWJIES-UHFFFAOYSA-N 0 2 262.217 1.446 50 10 endogenous,in-man CDCALN CC[C@H](C)NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000019595392 356493592 /nfs/dbraw/zinc/49/35/92/356493592.db2.gz VCFMGYIKKXRIGQ-JMZICWNOSA-N 0 2 287.319 1.541 50 10 CDCALN CCOC(=O)c1[nH]cnc1N=NN1C[C@@H](C)O[C@H](C)C1 ZINC000252626728 369401288 /nfs/dbraw/zinc/40/12/88/369401288.db2.gz RENUCHRPOFBGRK-RKDXNWHRSA-N 0 2 281.316 1.694 50 10 CDCALN COc1c(C=O)c(O)cc2c1C(=O)c1ccccc1C2=O ZINC000003872206 390150226 /nfs/dbraw/zinc/15/02/26/390150226.db2.gz IPDMWUNUULAXLU-UHFFFAOYSA-N 0 2 282.251 1.989 50 10 biogenic,in-vitro CDCALN Cc1cc(=O)oc2c1ccc(O)c2C[N@H+](C)CC(=O)[O-] ZINC000000056524 301067811 /nfs/dbraw/zinc/06/78/11/301067811.db2.gz MGGUJKYUDQUTSV-UHFFFAOYSA-N 0 2 277.276 1.323 50 10 biogenic CDCALN Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+](C)CC(=O)[O-] ZINC000000056524 301067815 /nfs/dbraw/zinc/06/78/15/301067815.db2.gz MGGUJKYUDQUTSV-UHFFFAOYSA-N 0 2 277.276 1.323 50 10 biogenic CDCALN Cc1cc(=O)oc2c1ccc(O)c2C[NH2+]CCC(=O)[O-] ZINC000001806875 375618803 /nfs/dbraw/zinc/61/88/03/375618803.db2.gz ZAHTVLRQIWRVDM-UHFFFAOYSA-N 0 2 277.276 1.371 50 10 biogenic CDCALN CCOC(=O)c1[nH]cnc1N=NN1C[C@H](C)O[C@@H](C)C1 ZINC000252626727 369401208 /nfs/dbraw/zinc/40/12/08/369401208.db2.gz RENUCHRPOFBGRK-IUCAKERBSA-N 0 2 281.316 1.694 50 10 CDCALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(O)cc1 ZINC000020256176 171110851 /nfs/dbraw/zinc/11/08/51/171110851.db2.gz GCMCRNJGOHSGFX-UHFFFAOYSA-N 0 2 268.294 1.798 50 10 CDCALN CN(C)c1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000000040759 355880969 /nfs/dbraw/zinc/88/09/69/355880969.db2.gz UVBBPRJLXWJSHK-QWRGUYRKSA-N 0 2 252.339 1.541 50 10 CDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNC3CC3)C2=O)c(C)c1 ZINC000101167394 374153974 /nfs/dbraw/zinc/15/39/74/374153974.db2.gz QTPBMOCKKSMGKP-WQLSENKSSA-N 0 2 299.330 1.522 50 10 CDCALN CN(C)/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000032467437 288929594 /nfs/dbraw/zinc/92/95/94/288929594.db2.gz YKYROQILGNQURY-YFHOEESVSA-N 0 2 293.710 1.368 50 10 CDCALN COCC1=NNC(=O)C1=CNc1ccc(F)cc1F ZINC000095921751 185031553 /nfs/dbraw/zinc/03/15/53/185031553.db2.gz RXUBSYXXKAOESS-VMPITWQZSA-N 0 2 267.235 1.393 50 10 CDCALN CC1(C)OC(=O)C(=CNc2ccccc2O)C(=O)O1 ZINC000000078313 358382292 /nfs/dbraw/zinc/38/22/92/358382292.db2.gz FEJVNPZTEYYXQM-UHFFFAOYSA-N 0 2 263.249 1.524 50 10 CDCALN CCOc1cccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1O ZINC000003913379 371317934 /nfs/dbraw/zinc/31/79/34/371317934.db2.gz DVUQAIWIFSLEGB-KCJUWKMLSA-N 0 2 269.322 1.579 50 10 CDCALN CCOc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1O ZINC000003913377 371316069 /nfs/dbraw/zinc/31/60/69/371316069.db2.gz DVUQAIWIFSLEGB-KWQFWETISA-N 0 2 269.322 1.579 50 10 CDCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)c1 ZINC000000440956 364189850 /nfs/dbraw/zinc/18/98/50/364189850.db2.gz NIHUFAQPUIVLKQ-UKTHLTGXSA-N 0 2 295.298 1.990 50 10 CDCALN Cn1cc(-c2c(O)c(=O)n(C)c3ccccc32)cn1 ZINC000526052373 261082300 /nfs/dbraw/zinc/08/23/00/261082300.db2.gz CLNNTYJVYIZAJX-UHFFFAOYSA-N 0 2 255.277 1.645 50 10 CDCALN CS(C)=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000013765900 295563841 /nfs/dbraw/zinc/56/38/41/295563841.db2.gz UDTATWZBGUKERV-UHFFFAOYSA-N 0 2 282.296 1.109 50 10 CDCALN Cc1cccc(N2C(=O)NC(=O)C(=CO)C2=O)c1C ZINC000101123304 358840519 /nfs/dbraw/zinc/84/05/19/358840519.db2.gz UGRKFEPXNNSDOQ-TWGQIWQCSA-N 0 2 260.249 1.328 50 10 CDCALN O=[N+]([O-])c1ccc(O)c(C2=C[C@@](O)(C(F)(F)F)NN2)c1 ZINC000020446028 171206244 /nfs/dbraw/zinc/20/62/44/171206244.db2.gz DANMCXZURXWMHB-SECBINFHSA-N 0 2 291.185 1.249 50 10 CDCALN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nn1cnnc1 ZINC000095471486 358968532 /nfs/dbraw/zinc/96/85/32/358968532.db2.gz PGFZWPVFWQSSLI-AUWJEWJLSA-N 0 2 296.334 1.745 50 10 CDCALN CCOc1cccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1O ZINC000003913378 371315839 /nfs/dbraw/zinc/31/58/39/371315839.db2.gz DVUQAIWIFSLEGB-LDYMZIIASA-N 0 2 269.322 1.579 50 10 CDCALN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1ccccc1O ZINC000036622578 362791909 /nfs/dbraw/zinc/79/19/09/362791909.db2.gz AYHSKJYGXMZPHW-UHFFFAOYSA-N 0 2 288.259 1.936 50 10 CDCALN CCNC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000019595357 356493424 /nfs/dbraw/zinc/49/34/24/356493424.db2.gz BHSYNWXZLCZWFN-CSKARUKUSA-N 0 2 273.292 1.071 50 10 CDCALN CCc1cc(=O)oc2c1ccc(O)c2C[NH2+]CCC(=O)[O-] ZINC000002114838 367334803 /nfs/dbraw/zinc/33/48/03/367334803.db2.gz XFBFXTYJUOGPIO-UHFFFAOYSA-N 0 2 291.303 1.625 50 10 biogenic CDCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNC1CC1 ZINC000006132985 363947357 /nfs/dbraw/zinc/94/73/57/363947357.db2.gz XJNSUVXSACIJOY-CLFYSBASSA-N 0 2 289.266 1.044 50 10 CDCALN O=c1c2ccc(O)c(O)c2oc2cc(O)cc(O)c21 ZINC000014764374 367014350 /nfs/dbraw/zinc/01/43/50/367014350.db2.gz CCEBJWKUMKKCDF-UHFFFAOYSA-N 0 2 260.201 1.769 50 10 biogenic,in-vitro CDCALN CC[C@@H]([NH2+]Cc1c(O)ccc2c(C)cc(=O)oc21)C(=O)[O-] ZINC000000124996 286913608 /nfs/dbraw/zinc/91/36/08/286913608.db2.gz FHFZRUJJGYWJPJ-LLVKDONJSA-N 0 2 291.303 1.760 50 10 CDCALN CNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000019871530 289789531 /nfs/dbraw/zinc/78/95/31/289789531.db2.gz RYRVLBVHLLCLQJ-TWGQIWQCSA-N 0 2 279.683 1.026 50 10 CDCALN NC1=NC(=O)C(=Cc2cc([N+](=O)[O-])ccc2O)S1 ZINC000016385627 356438132 /nfs/dbraw/zinc/43/81/32/356438132.db2.gz FVSCNLHHHWANGE-YWEYNIOJSA-N 0 2 265.250 1.229 50 10 CDCALN NC=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000101007569 303219445 /nfs/dbraw/zinc/21/94/45/303219445.db2.gz SPDMIMIENWXSRN-FLIBITNWSA-N 0 2 281.271 1.265 50 10 CDCALN CCOC(=O)c1[nH]cnc1N=NN1C[C@@H](C)O[C@@H](C)C1 ZINC000017857098 364462657 /nfs/dbraw/zinc/46/26/57/364462657.db2.gz RENUCHRPOFBGRK-WHCQVGPNSA-N 0 2 281.316 1.694 50 10 CDCALN CCOc1cccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1O ZINC000003913376 371315989 /nfs/dbraw/zinc/31/59/89/371315989.db2.gz DVUQAIWIFSLEGB-GZMMTYOYSA-N 0 2 269.322 1.579 50 10 CDCALN CN1C(=O)NC(=O)C(=Cc2ccc(O)c([N+](=O)[O-])c2)C1=O ZINC000015010461 356403989 /nfs/dbraw/zinc/40/39/89/356403989.db2.gz POHCYZRRRWXJDL-QPJJXVBHSA-N 0 2 291.219 1.232 50 10 CDCALN CCOC(=O)c1[nH]cnc1N=NN1C[C@H](C)O[C@@H](C)C1 ZINC000004115058 391330235 /nfs/dbraw/zinc/33/02/35/391330235.db2.gz RENUCHRPOFBGRK-PZECWHKWSA-N 0 2 281.316 1.694 50 10 CDCALN COC(=O)c1ccccc1NC=C1C(=O)NN=C1C ZINC000009089787 170363046 /nfs/dbraw/zinc/36/30/46/170363046.db2.gz BFSOKTBSYVTQNE-YFHOEESVSA-N 0 2 259.265 1.275 50 10 CDCALN [NH3+][C@@H](c1c(O)ccc2ccccc21)[P@@](=O)([O-])O ZINC000002641625 375284673 /nfs/dbraw/zinc/28/46/73/375284673.db2.gz BSSKFJQSAIBILL-LLVKDONJSA-N 0 2 253.194 1.680 50 10 CDCALN [NH3+][C@@H](c1c(O)ccc2ccccc21)[P@](=O)([O-])O ZINC000002641625 375284678 /nfs/dbraw/zinc/28/46/78/375284678.db2.gz BSSKFJQSAIBILL-LLVKDONJSA-N 0 2 253.194 1.680 50 10 CDCALN Cc1n[nH]c(SCC(=O)c2ccc(O)c(O)c2)n1 ZINC000000285703 355901022 /nfs/dbraw/zinc/90/10/22/355901022.db2.gz SSHKLECRASXTKR-UHFFFAOYSA-N 0 2 265.294 1.499 50 10 CDCALN O=C1c2ccccc2C(=O)c2c(O)c([N+](=O)[O-])cc(O)c21 ZINC000019595278 356493349 /nfs/dbraw/zinc/49/33/49/356493349.db2.gz XFCZXCPTORHUIY-UHFFFAOYSA-N 0 2 285.211 1.781 50 10 CDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNC3CC3)C2=O)c(C)c1 ZINC000006130879 363946230 /nfs/dbraw/zinc/94/62/30/363946230.db2.gz QTPBMOCKKSMGKP-XYOKQWHBSA-N 0 2 299.330 1.522 50 10 CDCALN COC(=O)c1ccccc1NC=C1C(=O)NN=C1C ZINC000100642425 374157328 /nfs/dbraw/zinc/15/73/28/374157328.db2.gz BFSOKTBSYVTQNE-JXMROGBWSA-N 0 2 259.265 1.275 50 10 CDCALN COc1ccc(O)c([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1 ZINC000080350778 358094641 /nfs/dbraw/zinc/09/46/41/358094641.db2.gz XVSYUPSWEVHGMV-SCZZXKLOSA-N 0 2 255.295 1.189 50 10 CDCALN CCc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@H](C)C(=O)[O-] ZINC000004029106 375848546 /nfs/dbraw/zinc/84/85/46/375848546.db2.gz BUFZYEWLCDNHGI-MRVPVSSYSA-N 0 2 291.303 1.624 50 10 biogenic CDCALN COc1ccc(O)c([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1 ZINC000013726632 356354540 /nfs/dbraw/zinc/35/45/40/356354540.db2.gz XVSYUPSWEVHGMV-WPRPVWTQSA-N 0 2 255.295 1.189 50 10 CDCALN CN(C)c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1 ZINC000000040757 169514397 /nfs/dbraw/zinc/51/43/97/169514397.db2.gz UVBBPRJLXWJSHK-MNOVXSKESA-N 0 2 252.339 1.541 50 10 CDCALN CC[C@H]([NH2+]Cc1c(O)ccc2c(C)cc(=O)oc21)C(=O)[O-] ZINC000000124994 288050778 /nfs/dbraw/zinc/05/07/78/288050778.db2.gz FHFZRUJJGYWJPJ-NSHDSACASA-N 0 2 291.303 1.760 50 10 CDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc[nH]1 ZINC000036533469 358341073 /nfs/dbraw/zinc/34/10/73/358341073.db2.gz PKJZXZGSIFOFSD-XFXZXTDPSA-N 0 2 281.271 1.886 50 10 CDCALN COCC1=NNC(=O)C1=CNc1ccc(F)cc1F ZINC000100334964 358828190 /nfs/dbraw/zinc/82/81/90/358828190.db2.gz RXUBSYXXKAOESS-YVMONPNESA-N 0 2 267.235 1.393 50 10 CDCALN [NH3+][C@H](c1c(O)ccc2ccccc21)[P@@](=O)([O-])O ZINC000002641623 358496377 /nfs/dbraw/zinc/49/63/77/358496377.db2.gz BSSKFJQSAIBILL-NSHDSACASA-N 0 2 253.194 1.680 50 10 CDCALN [NH3+][C@H](c1c(O)ccc2ccccc21)[P@](=O)([O-])O ZINC000002641623 358496381 /nfs/dbraw/zinc/49/63/81/358496381.db2.gz BSSKFJQSAIBILL-NSHDSACASA-N 0 2 253.194 1.680 50 10 CDCALN O=C1c2ccc(O)c(O)c2C(=O)c2cc(O)cc(O)c21 ZINC000071784833 184577196 /nfs/dbraw/zinc/57/71/96/184577196.db2.gz AZZXAFGHKOSEOC-UHFFFAOYSA-N 0 2 272.212 1.284 50 10 CDCALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1nn[nH]n1 ZINC000101297097 375929806 /nfs/dbraw/zinc/92/98/06/375929806.db2.gz VDRRHUMCFXXDIK-XFFZJAGNSA-N 0 2 283.295 1.227 50 10 CDCALN O=C1NC(=S)NC(=O)C1=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000019419585 356485026 /nfs/dbraw/zinc/48/50/26/356485026.db2.gz JKDXBXPULYPDTB-UHFFFAOYSA-N 0 2 293.260 1.055 50 10 CDCALN O=C(NN1C(=O)CSC1=S)c1ccccc1F ZINC000001465897 361230831 /nfs/dbraw/zinc/23/08/31/361230831.db2.gz MNWVRJWMOZJGIM-UHFFFAOYSA-N 0 2 270.310 1.331 50 10 CDCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CO ZINC000103790945 397915390 /nfs/dbraw/zinc/91/53/90/397915390.db2.gz KQBQGLGALZGHCQ-VMPITWQZSA-N 0 2 266.640 1.365 50 10 CDCALN O=C1c2ccc(O)cc2C(=O)c2c(O)c(O)ccc21 ZINC000003870461 304720953 /nfs/dbraw/zinc/72/09/53/304720953.db2.gz WNHUAWNEKMITEW-UHFFFAOYSA-N 0 2 256.213 1.579 50 10 in-vitro CDCALN Nc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000005729517 848538268 /nfs/dbraw/zinc/53/82/68/848538268.db2.gz SYYHOHLPOZBBJS-UHFFFAOYSA-N 0 2 293.304 1.978 50 10 CDCALN Cn1c2[nH]c(N=NNc3ccccc3)nc2c(=O)n(C)c1=O ZINC000004785459 358362717 /nfs/dbraw/zinc/36/27/17/358362717.db2.gz UOSKNLBQJXHYMH-UHFFFAOYSA-N 0 2 299.294 1.071 50 10 CDCALN O=c1cc(O)n(-c2cccc(Br)c2)[nH]1 ZINC000238026213 360210750 /nfs/dbraw/zinc/21/07/50/360210750.db2.gz CNLUWJLSTYJSTN-UHFFFAOYSA-N 0 2 255.071 1.217 50 10 CDCALN