smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@]([O-])(c1ccc(/N=C/c2ccccc2O)cc1)C(F)(F)F ZINC000003103530 204078246 /nfs/dbraw/zinc/07/82/46/204078246.db2.gz GYBCVLBJXMOCJM-CTJICSLTSA-N -1 3 353.296 3.066 50 30 FGEAHM O=C1[N-]/C(=N\N=C\c2ccco2)S[C@H]1Cc1cccc(C(F)(F)F)c1 ZINC000004899226 204172583 /nfs/dbraw/zinc/17/25/83/204172583.db2.gz IDKIWPXVDZEQTI-QOJWJBQSSA-N -1 3 367.352 3.463 50 30 FGEAHM COC(=O)C1=C(C)N(c2ccc(F)cc2)C(=Cc2ccc([O-])cc2)C1=O ZINC000005067104 204189047 /nfs/dbraw/zinc/18/90/47/204189047.db2.gz BQQOQZRDWZQMRK-GZTJUZNOSA-N -1 3 353.349 3.409 50 30 FGEAHM O=C(C1=C([O-])C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 ZINC000009108935 204354198 /nfs/dbraw/zinc/35/41/98/204354198.db2.gz ZNDAONXNALOKNG-CQSZACIVSA-N -1 3 358.737 3.114 50 30 FGEAHM O=c1[n-][nH]c2c1[C@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2 ZINC000018195621 220227432 /nfs/dbraw/zinc/22/74/32/220227432.db2.gz ZQDLAGWGVPQPED-GFCCVEGCSA-N -1 3 360.211 3.442 50 30 FGEAHM O=c1[nH][n-]c2c1[C@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2 ZINC000018195621 220227436 /nfs/dbraw/zinc/22/74/36/220227436.db2.gz ZQDLAGWGVPQPED-GFCCVEGCSA-N -1 3 360.211 3.442 50 30 FGEAHM COc1ccc(/C=C/C(=O)NC(=S)[N-]c2ccccc2C#N)cc1OC ZINC000000863603 493777450 /nfs/dbraw/zinc/77/74/50/493777450.db2.gz SYJFTPIWPDZSHU-CSKARUKUSA-N -1 3 367.430 3.102 50 30 FGEAHM O=C([N-]c1nc2nccc(-c3ccccc3)n2n1)c1cccc([N+](=O)[O-])c1 ZINC000001140380 493787335 /nfs/dbraw/zinc/78/73/35/493787335.db2.gz DHAPWDVALVBZAN-UHFFFAOYSA-N -1 3 360.333 3.336 50 30 FGEAHM Cc1ccc(C)c([C@@H](C)NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1 ZINC000014170304 494308223 /nfs/dbraw/zinc/30/82/23/494308223.db2.gz ZIWCMNRIZPXEEY-MRXNPFEDSA-N -1 3 351.450 3.290 50 30 FGEAHM COc1cccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000018166530 494426389 /nfs/dbraw/zinc/42/63/89/494426389.db2.gz OYBUAXPCEIKLJB-QGZVFWFLSA-N -1 3 368.345 3.092 50 30 FGEAHM COc1cccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000018166530 494426393 /nfs/dbraw/zinc/42/63/93/494426393.db2.gz OYBUAXPCEIKLJB-QGZVFWFLSA-N -1 3 368.345 3.092 50 30 FGEAHM COC(=O)[C@@]([O-])(c1ccc(/N=C/c2ccccc2O)c(C)c1)C(F)(F)F ZINC000100274267 495064793 /nfs/dbraw/zinc/06/47/93/495064793.db2.gz BUFOEPKGQDRIRP-KQFRHJRUSA-N -1 3 367.323 3.374 50 30 FGEAHM CCOC(=O)c1c(C)[nH]c(C(=O)/C=C\c2cc(OC)c([O-])c(OC)c2)c1C ZINC000096792238 521374255 /nfs/dbraw/zinc/37/42/55/521374255.db2.gz YRUNVFNLGKXHHL-FPLPWBNLSA-N -1 3 373.405 3.427 50 30 FGEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@@H]2c1cccnc1 ZINC000018195659 220227316 /nfs/dbraw/zinc/22/73/16/220227316.db2.gz CMODRIVVPAKUGG-KRWDZBQOSA-N -1 3 358.401 3.125 50 30 FGEAHM C=CCOC(=O)Nc1ccc([C@]([O-])(C(=O)OCC)C(F)(F)F)cc1C ZINC000002289284 493804782 /nfs/dbraw/zinc/80/47/82/493804782.db2.gz ONHPIOKYYULPFO-HNNXBMFYSA-N -1 3 361.316 3.043 50 30 FGEAHM C=CCn1cc(-c2c(-c3ccccc3)ncn2Cc2nc(C)cc(=O)[n-]2)cn1 ZINC000065396950 494192002 /nfs/dbraw/zinc/19/20/02/494192002.db2.gz OMQKZUMBNFFNKJ-UHFFFAOYSA-N -1 3 372.432 3.040 50 30 FGEAHM COc1ccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000012347658 494226854 /nfs/dbraw/zinc/22/68/54/494226854.db2.gz XVVAGNRSUNCSEY-CQSZACIVSA-N -1 3 355.394 3.030 50 30 FGEAHM COc1ccccc1-c1nc(NC(=O)COCCOc2ccccc2)n[n-]1 ZINC000048366945 570952501 /nfs/dbraw/zinc/95/25/01/570952501.db2.gz DDHQHDMOTQJVAR-UHFFFAOYSA-N -1 3 368.393 3.164 50 30 FGEAHM COc1ccc(/C=C/C(=O)c2cc(Br)ccc(=O)c2[O-])cc1 ZINC000004667459 204153316 /nfs/dbraw/zinc/15/33/16/204153316.db2.gz HPILVPHVPKUJFW-XBXARRHUSA-N -1 3 361.191 3.420 50 30 aggregator FGEAHM O=C1[N-]/C(=N\N=C\c2ccc(O)cc2)S[C@H]1Cc1ccccc1Cl ZINC000004936324 204178108 /nfs/dbraw/zinc/17/81/08/204178108.db2.gz CKPOCRHKLILEHZ-RPJLVFAOSA-N -1 3 359.838 3.210 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000005165133 204195328 /nfs/dbraw/zinc/19/53/28/204195328.db2.gz ZWTGNKLTWDUMCW-UHFFFAOYSA-N -1 3 363.339 3.454 50 30 FGEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018195593 220228228 /nfs/dbraw/zinc/22/82/28/220228228.db2.gz XUJFTPFGYIQOMN-ZDUSSCGKSA-N -1 3 354.366 3.224 50 30 FGEAHM COc1ccc([C@@H]2[N-]c3nonc3N=C3CC(C)(C)CC(=O)C32)cc1O ZINC000012321622 206290698 /nfs/dbraw/zinc/29/06/98/206290698.db2.gz WWAWJRWKRWVIPU-HNNXBMFYSA-N -1 3 356.382 3.006 50 30 FGEAHM C=CCc1cccc(/C=N/N2CCN(c3ccccc3OC)CC2)c1[O-] ZINC000001193741 132252461 /nfs/dbraw/zinc/25/24/61/132252461.db2.gz AOZZJYGEVUPNIO-CJLVFECKSA-N -1 3 351.450 3.285 50 30 FGEAHM CCCn1cc(-c2cc(-c3ccc([O-])cc3OC)c(C#N)c(N)n2)c(C)n1 ZINC000071763586 494099713 /nfs/dbraw/zinc/09/97/13/494099713.db2.gz XTTLPBWRQCNOAF-UHFFFAOYSA-N -1 3 363.421 3.499 50 30 FGEAHM COc1ccc([C@@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)cc1 ZINC000085409104 494122797 /nfs/dbraw/zinc/12/27/97/494122797.db2.gz KAKLIISZFLQTCQ-MRXNPFEDSA-N -1 3 360.373 3.118 50 30 FGEAHM Cc1nnc(=O)[n-]c1NN=Cc1cccc(OCc2ccccc2Cl)c1 ZINC000004422783 526323172 /nfs/dbraw/zinc/32/31/72/526323172.db2.gz SRMFDGUVGAWRPW-KEBDBYFISA-N -1 3 369.812 3.152 50 30 FGEAHM CCOc1cc([C@H]2[N-]c3nonc3N=C3CC(C)(C)CC(=O)C32)ccc1O ZINC000004770193 204162901 /nfs/dbraw/zinc/16/29/01/204162901.db2.gz WHOFQUMPOAVWNT-MRXNPFEDSA-N -1 3 370.409 3.396 50 30 FGEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1cccc(O)c1 ZINC000018195848 220227513 /nfs/dbraw/zinc/22/75/13/220227513.db2.gz UHTNAVRQXFIYLL-GOSISDBHSA-N -1 3 373.412 3.436 50 30 FGEAHM N#Cc1c2c(sc1NC(=O)[C@H]1CC(c3ccccc3[O-])=NO1)CCCC2 ZINC000000815009 493774691 /nfs/dbraw/zinc/77/46/91/493774691.db2.gz PBDPHOBXUXSBKZ-MRXNPFEDSA-N -1 3 367.430 3.336 50 30 FGEAHM CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1c([O-])ccc2ccccc21 ZINC000001189475 493789470 /nfs/dbraw/zinc/78/94/70/493789470.db2.gz WPAZZXDMRSUBDN-RGVLZGJSSA-N -1 3 368.462 3.399 50 30 FGEAHM CCCCOc1ccccc1-n1cc([O-])c(-c2nc3ccccc3[nH]2)c1N ZINC000005009290 493907848 /nfs/dbraw/zinc/90/78/48/493907848.db2.gz IOWFHROITCPJND-UHFFFAOYSA-N -1 3 362.433 3.458 50 30 FGEAHM COc1cc(C=NNc2nc3ccccc3[nH]2)cc(Br)c1[O-] ZINC000032664130 494003944 /nfs/dbraw/zinc/00/39/44/494003944.db2.gz JJNQFRKBBCFVRC-IUXPMGMMSA-N -1 3 361.199 3.486 50 30 FGEAHM C=CCNC(=O)C1(c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)CC1 ZINC000033274686 494056107 /nfs/dbraw/zinc/05/61/07/494056107.db2.gz VWTRQXGRYNITKQ-UHFFFAOYSA-N -1 3 370.474 3.130 50 30 FGEAHM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)cc1O ZINC000012347669 494226793 /nfs/dbraw/zinc/22/67/93/494226793.db2.gz XVVAGNRSUNCSEY-AWEZNQCLSA-N -1 3 355.394 3.030 50 30 FGEAHM COc1ccc(/C=C\C(=O)c2cc(Br)ccc(=O)c2[O-])cc1 ZINC000097474823 495036808 /nfs/dbraw/zinc/03/68/08/495036808.db2.gz HPILVPHVPKUJFW-YWEYNIOJSA-N -1 3 361.191 3.420 50 30 FGEAHM COC(=O)[C@]([O-])(c1ccc(/N=C/c2ccccc2O)c(C)c1)C(F)(F)F ZINC000100274272 495064824 /nfs/dbraw/zinc/06/48/24/495064824.db2.gz BUFOEPKGQDRIRP-MMXTWKRJSA-N -1 3 367.323 3.374 50 30 FGEAHM Cc1ccc([C@@H]2C(=C([O-])c3ccccc3)C(=O)C(=O)N2c2ncccn2)cc1 ZINC000102873298 495168149 /nfs/dbraw/zinc/16/81/49/495168149.db2.gz WZDUHFKPCZLKFH-SELCWUDQSA-N -1 3 371.396 3.411 50 30 FGEAHM CC(=O)C1=C([O-])C(=O)N(c2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000001187114 219386470 /nfs/dbraw/zinc/38/64/70/219386470.db2.gz OKTXZRPKDRUVNY-OAHLLOKOSA-N -1 3 373.206 3.333 50 30 FGEAHM CC([O-])=C1C(=O)C(=O)N(c2cccnc2)[C@@H]1c1ccc(Br)cc1 ZINC000001187114 219386473 /nfs/dbraw/zinc/38/64/73/219386473.db2.gz OKTXZRPKDRUVNY-OAHLLOKOSA-N -1 3 373.206 3.333 50 30 FGEAHM CC(=O)Nc1nc([N-]C(=O)C(Cl)(Cl)Cl)n(-c2ccccc2)n1 ZINC000002326730 204034173 /nfs/dbraw/zinc/03/41/73/204034173.db2.gz GIJHZIGFFXMGIV-UHFFFAOYSA-N -1 3 362.604 3.184 50 30 FGEAHM O=c1[n-][nH]c2c1[C@@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2 ZINC000018195623 220228143 /nfs/dbraw/zinc/22/81/43/220228143.db2.gz ZQDLAGWGVPQPED-LBPRGKRZSA-N -1 3 360.211 3.442 50 30 FGEAHM O=c1[nH][n-]c2c1[C@@H](c1cccc(Br)c1)C1=C(CCCC1=O)N2 ZINC000018195623 220228144 /nfs/dbraw/zinc/22/81/44/220228144.db2.gz ZQDLAGWGVPQPED-LBPRGKRZSA-N -1 3 360.211 3.442 50 30 FGEAHM CCn1c(C)cs/c1=N/N=C/c1cc(Br)c([O-])c(OC)c1 ZINC000002887848 206157473 /nfs/dbraw/zinc/15/74/73/206157473.db2.gz ZSCGBRSRALPOQS-IYEULLQPSA-N -1 3 370.272 3.289 50 30 FGEAHM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccccc2F)cc1 ZINC000001245498 493791724 /nfs/dbraw/zinc/79/17/24/493791724.db2.gz ZCEMFOGCGNTKAV-GOSISDBHSA-N -1 3 368.364 3.273 50 30 FGEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccccc2F)cc1 ZINC000001245498 493791730 /nfs/dbraw/zinc/79/17/30/493791730.db2.gz ZCEMFOGCGNTKAV-GOSISDBHSA-N -1 3 368.364 3.273 50 30 FGEAHM O=C1[N-]/C(=N/N=C/c2ccc(O)cc2)S[C@H]1Cc1ccc(Cl)cc1 ZINC000016713100 494399563 /nfs/dbraw/zinc/39/95/63/494399563.db2.gz QGKAHSQPBWOTEW-RPJLVFAOSA-N -1 3 359.838 3.210 50 30 FGEAHM Cc1cccc(N2C[C@H](C(=O)Nc3nnc(C(F)(F)F)[n-]3)CC2=O)c1C ZINC000026255033 494812610 /nfs/dbraw/zinc/81/26/10/494812610.db2.gz QSANABSNRDPAEK-SNVBAGLBSA-N -1 3 367.331 3.081 50 30 FGEAHM Cc1cccc(N2C[C@H](C(=O)Nc3nc(C(F)(F)F)n[n-]3)CC2=O)c1C ZINC000026255033 494812614 /nfs/dbraw/zinc/81/26/14/494812614.db2.gz QSANABSNRDPAEK-SNVBAGLBSA-N -1 3 367.331 3.081 50 30 FGEAHM COc1cc([O-])c(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000252484556 497304047 /nfs/dbraw/zinc/30/40/47/497304047.db2.gz FZBUUJDDKJSPOJ-VOTSOKGWSA-N -1 3 374.389 3.331 50 30 FGEAHM CN(C)c1ccc(/C=C2\SC(=NN=Cc3ccccc3[O-])NC2=O)cc1 ZINC000252629023 497314072 /nfs/dbraw/zinc/31/40/72/497314072.db2.gz TWYVVXPZCYFZHS-JBXSJBOWSA-N -1 3 366.446 3.052 50 30 FGEAHM C=CCOc1ccc(C(F)(F)F)cc1C(=O)NCc1ncccc1[O-] ZINC000225410566 519028320 /nfs/dbraw/zinc/02/83/20/519028320.db2.gz NGVCIUWSASGJIE-UHFFFAOYSA-N -1 3 352.312 3.301 50 30 FGEAHM CCCCCCCCCS(=O)(=O)[N-]/N=C/c1ccc2c(c1)OCO2 ZINC000103603483 520029031 /nfs/dbraw/zinc/02/90/31/520029031.db2.gz CYEMYOJNCWEBBM-QGOAFFKASA-N -1 3 354.472 3.419 50 30 FGEAHM CCCCCCCNC(=O)C(=C([O-])c1ccc(F)cc1)n1ccccc1=O ZINC000098045055 520053891 /nfs/dbraw/zinc/05/38/91/520053891.db2.gz HJEWIXNVVIWWLH-IBGZPJMESA-N -1 3 372.440 3.498 50 30 FGEAHM COCc1cc(C(=O)/C=C/c2cc(OC)c([O-])c(OC)c2)ccc1OC ZINC000007352232 522907131 /nfs/dbraw/zinc/90/71/31/522907131.db2.gz CAZIWTILUZQFQY-FNORWQNLSA-N -1 3 358.390 3.461 50 30 FGEAHM COc1ccc(-c2cnnc(N=NCc3cc(Cl)ccc3[O-])n2)cc1 ZINC000005917849 523157643 /nfs/dbraw/zinc/15/76/43/523157643.db2.gz DSHZKNRYVSVAPK-DJKKODMXSA-N -1 3 355.785 3.352 50 30 FGEAHM COc1cccc(C(C)=NNc2nnc(SCc3ccccn3)[n-]2)c1 ZINC000020159948 525758310 /nfs/dbraw/zinc/75/83/10/525758310.db2.gz HEMVLRAVNSCLFT-UDWIEESQSA-N -1 3 354.439 3.337 50 30 FGEAHM COc1cccc(C(C)=[NH+][N-]c2nnc(SCc3ccccn3)[n-]2)c1 ZINC000020159948 525758316 /nfs/dbraw/zinc/75/83/16/525758316.db2.gz HEMVLRAVNSCLFT-UDWIEESQSA-N -1 3 354.439 3.337 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1ccc(Cl)cc1 ZINC000008744794 204342886 /nfs/dbraw/zinc/34/28/86/204342886.db2.gz ZTNJPBMGXMZLES-LBPRGKRZSA-N -1 3 357.841 3.327 50 30 FGEAHM C=CCn1nc(C(=O)[O-])c2c1CC[C@H](NC1(c3cc(F)ccc3F)CC1)C2 ZINC000067818423 205023562 /nfs/dbraw/zinc/02/35/62/205023562.db2.gz AQIUEMAMNBFAIW-ZDUSSCGKSA-N -1 3 373.403 3.182 50 30 FGEAHM O=C1C(=O)N(c2ncccn2)[C@@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000005484076 206195753 /nfs/dbraw/zinc/19/57/53/206195753.db2.gz FPUXCLSSIDLQSQ-KRWDZBQOSA-N -1 3 357.369 3.260 50 30 FGEAHM COc1ccc(-c2c(C#N)c3nc4ccccc4n3c(N)c2C#N)cc1[O-] ZINC000000677585 493768789 /nfs/dbraw/zinc/76/87/89/493768789.db2.gz AUMROZWFVAAEBN-UHFFFAOYSA-N -1 3 355.357 3.194 50 30 FGEAHM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000001304947 493791485 /nfs/dbraw/zinc/79/14/85/493791485.db2.gz JYITUTIUAGZZFP-GOSISDBHSA-N -1 3 368.364 3.273 50 30 FGEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(F)cc2)cc1 ZINC000001304947 493791490 /nfs/dbraw/zinc/79/14/90/493791490.db2.gz JYITUTIUAGZZFP-GOSISDBHSA-N -1 3 368.364 3.273 50 30 FGEAHM COc1cc(-c2cc(-c3ccc(C)cn3)nc(N)c2C#N)cc(OC)c1[O-] ZINC000071753795 494097857 /nfs/dbraw/zinc/09/78/57/494097857.db2.gz OIQWYUFZZKIUGE-UHFFFAOYSA-N -1 3 362.389 3.296 50 30 FGEAHM CCc1c(C)sc(NC(=O)[C@H]2CC(c3ccccc3[O-])=NO2)c1C#N ZINC000012846353 494264724 /nfs/dbraw/zinc/26/47/24/494264724.db2.gz KLXCDGNEWAPEDF-MRXNPFEDSA-N -1 3 355.419 3.328 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1CC[C@H]2CCCC[C@@H]2C1 ZINC000012931660 494271539 /nfs/dbraw/zinc/27/15/39/494271539.db2.gz MWALMTJKXYVLMQ-BRWVUGGUSA-N -1 3 355.482 3.271 50 30 FGEAHM C=CCN1C(=O)c2ccccc2N[C@@H]1c1cc(OC)c([O-])cc1[N+](=O)[O-] ZINC000014094822 494302885 /nfs/dbraw/zinc/30/28/85/494302885.db2.gz YUOYPHMJLLTTDP-KRWDZBQOSA-N -1 3 355.350 3.062 50 30 FGEAHM CCCc1cc(=O)[n-]c(NC(=N)Nc2cc(C(F)(F)F)ccc2Cl)n1 ZINC000018155878 494426996 /nfs/dbraw/zinc/42/69/96/494426996.db2.gz INXFSVLQUPPSAF-UHFFFAOYSA-N -1 3 373.766 3.453 50 30 FGEAHM C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](NCc1c(F)cccc1Cl)C2 ZINC000067757556 494635842 /nfs/dbraw/zinc/63/58/42/494635842.db2.gz LEDXFPHRVGLKID-LLVKDONJSA-N -1 3 363.820 3.207 50 30 FGEAHM N#CC(C(=O)Nc1ccc(SC(F)F)cc1)=C([O-])C1=COCCC1 ZINC000170645585 495545471 /nfs/dbraw/zinc/54/54/71/495545471.db2.gz LLPAIGSPUXRYLA-CYBMUJFWSA-N -1 3 352.362 3.343 50 30 FGEAHM COc1cc([O-])c(/C=C\C(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 ZINC000252484555 497303609 /nfs/dbraw/zinc/30/36/09/497303609.db2.gz FZBUUJDDKJSPOJ-SREVYHEPSA-N -1 3 374.389 3.331 50 30 FGEAHM CCOc1ccc(S(=O)(=O)NN=Cc2c([O-])ccc3ccccc32)cc1 ZINC000254616071 497349806 /nfs/dbraw/zinc/34/98/06/497349806.db2.gz YNNYCCOALSALJE-UHFFFAOYSA-N -1 3 370.430 3.257 50 30 FGEAHM CCOC(=O)[C@@H](C)Sc1nnc([N-][NH+]=Cc2cccc3ccccc23)[n-]1 ZINC000020905390 521035108 /nfs/dbraw/zinc/03/51/08/521035108.db2.gz INQVHNPMJCMNEQ-ZGXHQARYSA-N -1 3 369.450 3.448 50 30 FGEAHM CCOC(=O)[C@@H](C)Sc1nnc(NN=Cc2cccc3ccccc23)[n-]1 ZINC000020905390 521035117 /nfs/dbraw/zinc/03/51/17/521035117.db2.gz INQVHNPMJCMNEQ-ZGXHQARYSA-N -1 3 369.450 3.448 50 30 FGEAHM CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2nnc(-c3ccccn3)[n-]2)C1 ZINC000048326085 570946654 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PSBLFVYATXGRKG-RISCZKNCSA-N -1 3 362.393 3.098 50 30 FGEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2cccnc2)C1=C([O-])c1ccccc1 ZINC000017180675 494409557 /nfs/dbraw/zinc/40/95/57/494409557.db2.gz ANNGKUMZOWWGCW-GOSISDBHSA-N -1 3 357.369 3.260 50 30 FGEAHM COc1cc(-c2cc(-c3ccc(N(C)C)nc3)c(C#N)c(N)n2)ccc1[O-] ZINC000067975033 494716819 /nfs/dbraw/zinc/71/68/19/494716819.db2.gz HEUFHJDXKVVWLW-UHFFFAOYSA-N -1 3 361.405 3.045 50 30 FGEAHM CC/C(Cc1ccccc1)=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000220979748 497017499 /nfs/dbraw/zinc/01/74/99/497017499.db2.gz LKDLFGPGPPAOSC-SDXDJHTJSA-N -1 3 361.423 3.190 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)OC[C@@H]1CCCC(F)(F)C1 ZINC000225731906 497073120 /nfs/dbraw/zinc/07/31/20/497073120.db2.gz BQPZUFMYLLBCAB-CYBMUJFWSA-N -1 3 352.381 3.165 50 30 FGEAHM C=CCOc1ccccc1NC(=O)N1CCC[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000299766823 497917161 /nfs/dbraw/zinc/91/71/61/497917161.db2.gz SIEQVCUGCPCAQX-HNNXBMFYSA-N -1 3 368.437 3.467 50 30 FGEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccc(OCc2cccc(Cl)c2)cc1 ZINC000004422714 526322849 /nfs/dbraw/zinc/32/28/49/526322849.db2.gz ABANPEPDRRQWIG-KEBDBYFISA-N -1 3 369.812 3.152 50 30 FGEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(F)cc2)c(OC)c1 ZINC000005668898 207110944 /nfs/dbraw/zinc/11/09/44/207110944.db2.gz LHNNABHKNGOSQM-SFHVURJKSA-N -1 3 371.364 3.332 50 30 FGEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(F)cc2)c(OC)c1 ZINC000005668898 207110950 /nfs/dbraw/zinc/11/09/50/207110950.db2.gz LHNNABHKNGOSQM-SFHVURJKSA-N -1 3 371.364 3.332 50 30 FGEAHM CC[C@H](CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)c1ccccc1 ZINC000009544516 207277231 /nfs/dbraw/zinc/27/72/31/207277231.db2.gz YLPLVOHIOKMTKZ-MRXNPFEDSA-N -1 3 351.450 3.106 50 30 FGEAHM COc1ccc([C@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000012347802 207363997 /nfs/dbraw/zinc/36/39/97/207363997.db2.gz VXVSKGNRLRGRPG-OAHLLOKOSA-N -1 3 369.421 3.333 50 30 FGEAHM CC(C)[C@@H](C(=O)Nc1nnc(C(F)(F)F)[n-]1)N1Cc2ccccc2C1=O ZINC000095476604 209058695 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362.393 3.098 50 30 FGEAHM C[C@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)Nc2n[n-]c(-c3ccccn3)n2)c1 ZINC000053527225 494142393 /nfs/dbraw/zinc/14/23/93/494142393.db2.gz PSBLFVYATXGRKG-FZMZJTMJSA-N -1 3 362.393 3.098 50 30 FGEAHM CCCOC(=S)N=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000012731680 494251493 /nfs/dbraw/zinc/25/14/93/494251493.db2.gz NRVAYTMKZPIXFV-UHFFFAOYSA-N -1 3 362.476 3.123 50 30 FGEAHM Cc1ccc2nc(NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)sc2c1 ZINC000016488791 494393473 /nfs/dbraw/zinc/39/34/73/494393473.db2.gz WBZPKMOGIUWEKS-UHFFFAOYSA-N -1 3 366.446 3.353 50 30 FGEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@@H]2c1cccc([N+](=O)[O-])c1 ZINC000018195594 494428740 /nfs/dbraw/zinc/42/87/40/494428740.db2.gz MKAXAEUNVKJYFT-CYBMUJFWSA-N -1 3 354.366 3.224 50 30 FGEAHM [O-]c1cc(O)ccc1C=NNC(=S)Nc1ccccc1C(F)(F)F ZINC000252474461 497301292 /nfs/dbraw/zinc/30/12/92/497301292.db2.gz FKVZIJQUOBBQCF-UHFFFAOYSA-N -1 3 355.341 3.437 50 30 FGEAHM COc1cc(/C=C\C(=O)c2cccc(N3CCOCC3)c2)cc(OC)c1[O-] ZINC000096931867 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ZINC000005062173 207077283 /nfs/dbraw/zinc/07/72/83/207077283.db2.gz IPJXHBGRLRMCIL-KRWDZBQOSA-N -1 3 368.345 3.092 50 30 FGEAHM C=CCc1cccc(/C=N/n2cnc3c4cc(F)ccc4[nH]c3c2=O)c1[O-] ZINC000005151697 207085176 /nfs/dbraw/zinc/08/51/76/207085176.db2.gz YHZGLXAEFYZXTC-AUEPDCJTSA-N -1 3 362.364 3.333 50 30 FGEAHM C/C(=N\NS(=O)(=O)c1cc(C)ccc1C)c1cc(Cl)ccc1[O-] ZINC000006684161 207153894 /nfs/dbraw/zinc/15/38/94/207153894.db2.gz POAIBAKMFYXKFM-LDADJPATSA-N -1 3 352.843 3.365 50 30 FGEAHM N#Cc1c([N-]C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)sc2c1CCC2 ZINC000003668506 493858205 /nfs/dbraw/zinc/85/82/05/493858205.db2.gz WZRGZHQQQRGWSC-UHFFFAOYSA-N -1 3 358.335 3.177 50 30 FGEAHM CN(C)C=Nc1n[n-]c(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1 ZINC000015923521 494371713 /nfs/dbraw/zinc/37/17/13/494371713.db2.gz JFDYZSOIOOLMNI-OMCISZLKSA-N -1 3 360.321 3.104 50 30 FGEAHM CN(C)C=Nc1nc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[n-]1 ZINC000015923521 494371717 /nfs/dbraw/zinc/37/17/17/494371717.db2.gz JFDYZSOIOOLMNI-OMCISZLKSA-N -1 3 360.321 3.104 50 30 FGEAHM CN(C)C=Nc1nnc(Sc2ccc(C(F)(F)F)cc2[N+](=O)[O-])[n-]1 ZINC000015923521 494371722 /nfs/dbraw/zinc/37/17/22/494371722.db2.gz JFDYZSOIOOLMNI-OMCISZLKSA-N -1 3 360.321 3.104 50 30 FGEAHM C[C@H](CO)c1c([O-])c(O)c2c(c1O)C(=O)C(=O)C1C(C)(C)CCC[C@]21C ZINC000024717533 494658302 /nfs/dbraw/zinc/65/83/02/494658302.db2.gz JNFDOAWABJMHIM-GSDQLPOLSA-N -1 3 362.422 3.375 50 30 FGEAHM CCOC(=O)[C@]([O-])(c1ccc(/N=C/c2ccccc2O)cc1)C(F)(F)F ZINC000002345585 521350076 /nfs/dbraw/zinc/35/00/76/521350076.db2.gz IPCLIUYHUGGTAQ-ZTBJCTOSSA-N -1 3 367.323 3.456 50 30 FGEAHM Cc1ccc(C(=O)[O-])cc1-n1cc(O)c(-c2nc3ccccc3s2)c1N ZINC000005009225 207071065 /nfs/dbraw/zinc/07/10/65/207071065.db2.gz XRPNIBATQNFMLD-UHFFFAOYSA-N -1 3 365.414 3.020 50 30 FGEAHM CC(C)CN1/C(=C/c2ccc([O-])cc2)C(=O)c2ccccc2S1(=O)=O ZINC000009485419 207273980 /nfs/dbraw/zinc/27/39/80/207273980.db2.gz PWIIJFOGPFCAGS-GZTJUZNOSA-N -1 3 357.431 3.276 50 30 FGEAHM Cc1nnc(=O)[n-]c1NN=Cc1cccc(OCc2ccc(Cl)cc2)c1 ZINC000004422779 493876324 /nfs/dbraw/zinc/87/63/24/493876324.db2.gz LASMIBZTJJPGOB-KEBDBYFISA-N -1 3 369.812 3.152 50 30 FGEAHM C=CCN(C(=O)CCc1c(C)nc(C)[n-]c1=O)c1nc2ccccc2s1 ZINC000040013064 494125838 /nfs/dbraw/zinc/12/58/38/494125838.db2.gz WDOASWLBBZLTOU-UHFFFAOYSA-N -1 3 368.462 3.148 50 30 FGEAHM COc1ccc([C@H]2[N-]c3nonc3N=C3CC(C)(C)CC(=O)C32)c(OC)c1 ZINC000012391357 494229187 /nfs/dbraw/zinc/22/91/87/494229187.db2.gz RXZXPVCPUBUITH-MRXNPFEDSA-N -1 3 370.409 3.309 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@H]1c1ccc(F)cc1 ZINC000055540906 494357205 /nfs/dbraw/zinc/35/72/05/494357205.db2.gz YPWLRFYSYQPVEZ-IBGZPJMESA-N -1 3 367.424 3.299 50 30 FGEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@@H]2c1ccccc1[N+](=O)[O-] ZINC000018195576 494428747 /nfs/dbraw/zinc/42/87/47/494428747.db2.gz CEWVXADHCFNOAH-CYBMUJFWSA-N -1 3 354.366 3.224 50 30 FGEAHM COCCOc1ccc(C(=O)/C=C\c2cc(OC)c([O-])c(OC)c2)cc1 ZINC000096307367 495009808 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N=C(Nc1nc(C(F)(F)F)cc(=O)[n-]1)Nc1cccc(Cl)c1Cl ZINC000086000961 494141096 /nfs/dbraw/zinc/14/10/96/494141096.db2.gz PJFBWSSWCAVCKQ-UHFFFAOYSA-N -1 3 366.130 3.154 50 30 FGEAHM COC(=O)c1ccc([C@H]2[N-]c3nonc3N=C3CC(C)(C)CC(=O)C32)cc1 ZINC000012390432 494229282 /nfs/dbraw/zinc/22/92/82/494229282.db2.gz IFYDXVDPGGVVMP-OAHLLOKOSA-N -1 3 368.393 3.078 50 30 FGEAHM CC(C)[C@H](C(=O)Nc1nnc(C(F)(F)F)[n-]1)N1Cc2ccccc2C1=O ZINC000095476605 494979600 /nfs/dbraw/zinc/97/96/00/494979600.db2.gz PQSCHXHVBXFDRF-LLVKDONJSA-N -1 3 367.331 3.092 50 30 FGEAHM CC(C)[C@H](C(=O)Nc1nc(C(F)(F)F)n[n-]1)N1Cc2ccccc2C1=O ZINC000095476605 494979602 /nfs/dbraw/zinc/97/96/02/494979602.db2.gz PQSCHXHVBXFDRF-LLVKDONJSA-N -1 3 367.331 3.092 50 30 FGEAHM CC(=NNC1=NS(=O)(=O)c2ccccc21)c1ccc2ccccc2c1[O-] ZINC000254589308 497349572 /nfs/dbraw/zinc/34/95/72/497349572.db2.gz MRWREUGUSCTURN-UHFFFAOYSA-N -1 3 365.414 3.008 50 30 FGEAHM COc1cc(/C=C/C(=O)c2cccc(N3CCOC3=O)c2)cc(OC)c1[O-] ZINC000060203632 521939994 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3.281 50 30 FGEAHM CC(=O)C1=C([O-])C(=O)N(c2ccccc2F)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001440172 493794791 /nfs/dbraw/zinc/79/47/91/493794791.db2.gz XHVBPHFZHZGHEQ-MRXNPFEDSA-N -1 3 356.309 3.223 50 30 FGEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccc2F)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001440172 493794797 /nfs/dbraw/zinc/79/47/97/493794797.db2.gz XHVBPHFZHZGHEQ-MRXNPFEDSA-N -1 3 356.309 3.223 50 30 FGEAHM O=C1[N-]/C(=N/c2ccccn2)S[C@H]1Cc1ccc(Br)cc1 ZINC000004030057 493862222 /nfs/dbraw/zinc/86/22/22/493862222.db2.gz RKUZWACLXFMWTJ-LBPRGKRZSA-N -1 3 362.252 3.306 50 30 FGEAHM O=C1C[C@@H](c2ccco2)CC2=Nc3nonc3[N-][C@@H](c3ccc(O)cc3)C12 ZINC000012390239 494228948 /nfs/dbraw/zinc/22/89/48/494228948.db2.gz LTQNTTATCWNBHZ-GTNSWQLSSA-N -1 3 364.361 3.348 50 30 FGEAHM C=CC[C@]1(C(=O)[O-])CCCN(Cc2cnc(NCc3ccccc3)nc2)C1 ZINC000092020285 519121547 /nfs/dbraw/zinc/12/15/47/519121547.db2.gz FTXVDMGMWPDFJK-NRFANRHFSA-N -1 3 366.465 3.332 50 30 FGEAHM COc1ccccc1-c1cnnc(N=NCc2cc([O-])ccc2Cl)n1 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FGEAHM CCCCCc1nnc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)s1 ZINC000020005953 520327691 /nfs/dbraw/zinc/32/76/91/520327691.db2.gz OTBJVZDSXIJLTQ-UHFFFAOYSA-N -1 3 373.482 3.019 50 30 FGEAHM COc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc(OC)c1[O-] ZINC000007350127 521940403 /nfs/dbraw/zinc/94/04/03/521940403.db2.gz JGRXNDAPOPWHAH-CMDGGOBGSA-N -1 3 367.401 3.432 50 30 FGEAHM O=C1C(=O)N(c2ncccn2)[C@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000018058182 220222141 /nfs/dbraw/zinc/22/21/41/220222141.db2.gz FPUXCLSSIDLQSQ-QGZVFWFLSA-N -1 3 357.369 3.260 50 30 FGEAHM COc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000018129240 220224999 /nfs/dbraw/zinc/22/49/99/220224999.db2.gz BMWBLUFEXOWLAO-QGZVFWFLSA-N -1 3 368.345 3.092 50 30 FGEAHM COc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000018129240 220225001 /nfs/dbraw/zinc/22/50/01/220225001.db2.gz BMWBLUFEXOWLAO-QGZVFWFLSA-N -1 3 368.345 3.092 50 30 FGEAHM O=c1[n-][nH]c2c1[C@@H](c1ccc(Br)cc1)C1=C(CCCC1=O)N2 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362.727 3.148 50 30 FGEAHM Cc1sc([N-]C(=S)NC(=O)COc2cccc(C)c2)c(C#N)c1C ZINC000004554543 493882279 /nfs/dbraw/zinc/88/22/79/493882279.db2.gz YHUUZDUUXSASRM-UHFFFAOYSA-N -1 3 359.476 3.437 50 30 FGEAHM CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2ccccn2)c([O-])c1 ZINC000005643995 493937877 /nfs/dbraw/zinc/93/78/77/493937877.db2.gz KDTZGHHAPZDTBF-UDWIEESQSA-N -1 3 368.466 3.063 50 30 FGEAHM CC(C)c1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2[O-])cc1 ZINC000032575686 493996770 /nfs/dbraw/zinc/99/67/70/493996770.db2.gz SLGHZJVKPGXWTO-ZDLGFXPLSA-N -1 3 352.843 3.481 50 30 FGEAHM CC[C@@H](CNC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C)c1ccccc1 ZINC000009544514 494127031 /nfs/dbraw/zinc/12/70/31/494127031.db2.gz YLPLVOHIOKMTKZ-INIZCTEOSA-N -1 3 351.450 3.106 50 30 FGEAHM COCCOc1ccc(C(=O)/C=C/c2cc(OC)c([O-])c(OC)c2)cc1 ZINC000044027698 494335896 /nfs/dbraw/zinc/33/58/96/494335896.db2.gz SYPNOLPRTGRPNP-RUDMXATFSA-N -1 3 358.390 3.331 50 30 FGEAHM CS(=O)(=O)[N-]c1cc(NC(=O)c2cc(-c3ccco3)on2)ccc1F ZINC000025670844 494768064 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FGEAHM COc1ccc([C@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(F)cc2)cc1OC ZINC000001066042 219362593 /nfs/dbraw/zinc/36/25/93/219362593.db2.gz MTEJYMAWMXWQGM-SFHVURJKSA-N -1 3 371.364 3.332 50 30 FGEAHM COc1ccc([C@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(F)cc2)cc1OC ZINC000001066042 219362596 /nfs/dbraw/zinc/36/25/96/219362596.db2.gz MTEJYMAWMXWQGM-SFHVURJKSA-N -1 3 371.364 3.332 50 30 FGEAHM [O-]c1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1 ZINC000100222529 222239809 /nfs/dbraw/zinc/23/98/09/222239809.db2.gz UTIOCIIPXALBEQ-LICLKQGHSA-N -1 3 351.200 3.335 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1ccc(Cl)cc1 ZINC000008744795 494102435 /nfs/dbraw/zinc/10/24/35/494102435.db2.gz ZTNJPBMGXMZLES-GFCCVEGCSA-N -1 3 357.841 3.327 50 30 FGEAHM COc1ccc(NC(=O)[C@H]2CC(=O)[N-]C(=NN=Cc3ccco3)S2)cc1 ZINC000009011932 494112064 /nfs/dbraw/zinc/11/20/64/494112064.db2.gz MKBDRKARLHCCCT-YFEUJDIGSA-N -1 3 372.406 3.079 50 30 FGEAHM Cc1cc(C(C#N)=C([O-])c2cc(Cl)c3c(c2)OCCCO3)nc(C)n1 ZINC000041562646 494168559 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/nfs/dbraw/zinc/83/50/22/570835022.db2.gz LWGMKCLVPABAJJ-AAGJOFLKSA-N -1 3 356.309 3.223 50 30 FGEAHM Cc1ccc(C)c([C@H](C)NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)c1 ZINC000014170306 204571524 /nfs/dbraw/zinc/57/15/24/204571524.db2.gz ZIWCMNRIZPXEEY-INIZCTEOSA-N -1 3 351.450 3.290 50 30 FGEAHM COc1ccc(/C=N/n2nnnc2[N-]c2cccc3ccccc32)cc1OC ZINC000005393932 263341333 /nfs/dbraw/zinc/34/13/33/263341333.db2.gz DUFGFQQYJORPQQ-FYJGNVAPSA-N -1 3 374.404 3.469 50 30 FGEAHM COc1cccc([C@@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)c1 ZINC000085409114 494122921 /nfs/dbraw/zinc/12/29/21/494122921.db2.gz NFCGSWHBXIUDTL-MRXNPFEDSA-N -1 3 360.373 3.118 50 30 FGEAHM CCOc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\c3ccccc3)S2)cc1 ZINC000018093556 494424116 /nfs/dbraw/zinc/42/41/16/494424116.db2.gz HWZIJTZOESWHOY-INIZCTEOSA-N -1 3 369.446 3.333 50 30 FGEAHM COc1cccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000018279614 494431644 /nfs/dbraw/zinc/43/16/44/494431644.db2.gz OYBUAXPCEIKLJB-KRWDZBQOSA-N -1 3 368.345 3.092 50 30 FGEAHM COc1cccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2cccc([N+](=O)[O-])c2)c1 ZINC000018279614 494431647 /nfs/dbraw/zinc/43/16/47/494431647.db2.gz OYBUAXPCEIKLJB-KRWDZBQOSA-N -1 3 368.345 3.092 50 30 FGEAHM C=CCc1cc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)cc(OC)c1[O-] ZINC000102384113 495133628 /nfs/dbraw/zinc/13/36/28/495133628.db2.gz UQWWQDOSGQJFHE-UHFFFAOYSA-N -1 3 362.433 3.343 50 30 FGEAHM [O-]c1c(O)ccc(C=NNC(=S)Nc2ccc(Cl)cc2Cl)c1O ZINC000254289408 497347158 /nfs/dbraw/zinc/34/71/58/497347158.db2.gz HVWDAKPOOPSNLQ-UHFFFAOYSA-N -1 3 372.233 3.431 50 30 FGEAHM C=CCn1c(-c2ccc([O-])c(C(N)=O)c2)csc1=Nc1ccccc1 ZINC000254382915 497347472 /nfs/dbraw/zinc/34/74/72/497347472.db2.gz KCXJPFVSGNIAAQ-UHFFFAOYSA-N -1 3 351.431 3.440 50 30 FGEAHM [O-]c1csc(NN=Cc2ccc(OCc3ccc(Cl)cc3)cc2)n1 ZINC000001415281 204006035 /nfs/dbraw/zinc/00/60/35/204006035.db2.gz TZXMXDVMFZUCLR-DJKKODMXSA-N -1 3 359.838 3.472 50 30 FGEAHM O=C1[N-]/C(=N\N=C\c2ccco2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 ZINC000004899225 204173710 /nfs/dbraw/zinc/17/37/10/204173710.db2.gz IDKIWPXVDZEQTI-PCQWDSEFSA-N -1 3 367.352 3.463 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1C[C@@H](C)CC[C@H]1C(C)C ZINC000064085670 494104111 /nfs/dbraw/zinc/10/41/11/494104111.db2.gz OTPIXRYRQCXFCK-IYJAJMOOSA-N -1 3 357.498 3.373 50 30 FGEAHM C=CCOc1ccccc1NC(=O)N1CCC[C@@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000299766825 497916864 /nfs/dbraw/zinc/91/68/64/497916864.db2.gz SIEQVCUGCPCAQX-OAHLLOKOSA-N -1 3 368.437 3.467 50 30 FGEAHM COc1ccc(Cl)cc1NC(=N)Nc1nc(-c2ccccc2)cc(=O)[n-]1 ZINC000020101054 524217082 /nfs/dbraw/zinc/21/70/82/524217082.db2.gz KUFMPJPHGJSXBJ-UHFFFAOYSA-N -1 3 369.812 3.157 50 30 FGEAHM [O-]c1ccc(N=Cc2cc(Br)c(N3CCOCC3)o2)cc1 ZINC000252630051 526351418 /nfs/dbraw/zinc/35/14/18/526351418.db2.gz UTIOCIIPXALBEQ-UHFFFAOYSA-N -1 3 351.200 3.335 50 30 FGEAHM COc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101152674 570816781 /nfs/dbraw/zinc/81/67/81/570816781.db2.gz KSVIWGMYKBHJGD-ZFOVBUMHSA-N -1 3 368.345 3.092 50 30 FGEAHM COc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101152674 570816784 /nfs/dbraw/zinc/81/67/84/570816784.db2.gz KSVIWGMYKBHJGD-ZFOVBUMHSA-N -1 3 368.345 3.092 50 30 FGEAHM COc1c2c(cc3c1[C@H](C/C(=N/[O-])c1ccc(F)cc1)N(C)CC3)OCO2 ZINC000020111931 206327760 /nfs/dbraw/zinc/32/77/60/206327760.db2.gz UVBUMIIKYMCXBC-AABCQZNVSA-N -1 3 372.396 3.361 50 30 FGEAHM CCN(CC)c1ccc(C=NN2C(=S)N=NC2c2cccnc2)c([O-])c1 ZINC000001254262 493791515 /nfs/dbraw/zinc/79/15/15/493791515.db2.gz SXZIFCGNKBGLAE-UDWIEESQSA-N -1 3 368.466 3.063 50 30 FGEAHM C#CCOc1c(Cl)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1Cl ZINC000004680669 493886475 /nfs/dbraw/zinc/88/64/75/493886475.db2.gz FDTYGKVZPIDRNJ-KPKJPENVSA-N -1 3 369.229 3.112 50 30 FGEAHM C[C@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccccn3)[n-]2)c1 ZINC000053527232 494142422 /nfs/dbraw/zinc/14/24/22/494142422.db2.gz PSBLFVYATXGRKG-SMDDNHRTSA-N -1 3 362.393 3.098 50 30 FGEAHM C[C@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2nc(-c3ccccn3)n[n-]2)c1 ZINC000053527232 494142427 /nfs/dbraw/zinc/14/24/27/494142427.db2.gz PSBLFVYATXGRKG-SMDDNHRTSA-N -1 3 362.393 3.098 50 30 FGEAHM C[C@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2n[n-]c(-c3ccccn3)n2)c1 ZINC000053527232 494142429 /nfs/dbraw/zinc/14/24/29/494142429.db2.gz PSBLFVYATXGRKG-SMDDNHRTSA-N -1 3 362.393 3.098 50 30 FGEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@@H]2c1ccc2c(c1)OCO2 ZINC000012347676 494226715 /nfs/dbraw/zinc/22/67/15/494226715.db2.gz VNNAYEKYMYUPMV-CQSZACIVSA-N -1 3 353.378 3.045 50 30 FGEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@@H]2c1ccc2c(c1)OCO2 ZINC000012347676 494226717 /nfs/dbraw/zinc/22/67/17/494226717.db2.gz VNNAYEKYMYUPMV-CQSZACIVSA-N -1 3 353.378 3.045 50 30 FGEAHM Cc1nc(CSCCC(=O)Nc2nnc(C(F)(F)F)[n-]2)cs1 ZINC000048302843 526912662 /nfs/dbraw/zinc/91/26/62/526912662.db2.gz RIVZGOQYKOFRJI-UHFFFAOYSA-N -1 3 351.379 3.500 50 30 FGEAHM Cc1nc(CSCCC(=O)Nc2nc(C(F)(F)F)n[n-]2)cs1 ZINC000048302843 526912668 /nfs/dbraw/zinc/91/26/68/526912668.db2.gz RIVZGOQYKOFRJI-UHFFFAOYSA-N -1 3 351.379 3.500 50 30 FGEAHM COc1cccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)c1OC ZINC000012347792 207364180 /nfs/dbraw/zinc/36/41/80/207364180.db2.gz AEGAHQASKDMHGV-AWEZNQCLSA-N -1 3 369.421 3.333 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCC1(c2ccccc2)CCC1 ZINC000011193731 494172855 /nfs/dbraw/zinc/17/28/55/494172855.db2.gz LCKYWGXEZTXWIM-UHFFFAOYSA-N -1 3 363.461 3.034 50 30 FGEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1cncc(Br)c1 ZINC000012603758 494246326 /nfs/dbraw/zinc/24/63/26/494246326.db2.gz CFJVPXXIJPLZSE-LBPRGKRZSA-N -1 3 355.195 3.221 50 30 FGEAHM O=S(=O)(CCc1ccccc1)[N-]N=Cc1ccc(Cl)cc1Cl ZINC000252497905 497307166 /nfs/dbraw/zinc/30/71/66/497307166.db2.gz HUACPONMZGQXGC-UHFFFAOYSA-N -1 3 357.262 3.489 50 30 FGEAHM Cc1cc(N2CCSCC2)ccc1[N-]S(=O)(=O)c1ccc(C#N)cc1 ZINC000050534751 209350857 /nfs/dbraw/zinc/35/08/57/209350857.db2.gz QXKUBAVYHZJCRW-UHFFFAOYSA-N -1 3 373.503 3.221 50 30 FGEAHM Nc1ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c([O-])c1 ZINC000098045024 209201602 /nfs/dbraw/zinc/20/16/02/209201602.db2.gz OZNPXLACLJORNU-UHFFFAOYSA-N -1 3 370.171 3.381 50 30 FGEAHM [O-]c1ccc(Br)cc1CN=Nc1ncc(Br)cn1 ZINC000004947049 207065705 /nfs/dbraw/zinc/06/57/05/207065705.db2.gz OHIPGRRVNFGRGV-AYSLTRBKSA-N -1 3 372.020 3.153 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H](C)c1cccc(Cl)c1 ZINC000008744792 207245695 /nfs/dbraw/zinc/24/56/95/207245695.db2.gz KVTKUWOKXNWONR-LBPRGKRZSA-N -1 3 357.841 3.327 50 30 FGEAHM COc1ccc([C@@H]2c3c(=O)[nH][n-]c3NC3=C2C(=O)CC(C)(C)C3)cc1OC ZINC000012347813 207363796 /nfs/dbraw/zinc/36/37/96/207363796.db2.gz VXVSKGNRLRGRPG-HNNXBMFYSA-N -1 3 369.421 3.333 50 30 FGEAHM Cc1cc(C(C#N)=C([O-])c2cc(Cl)c3c(c2)OCCCO3)nc(C)n1 ZINC000041562650 208286891 /nfs/dbraw/zinc/28/68/91/208286891.db2.gz MGNVRFBFSHZJDF-ZDUSSCGKSA-N -1 3 357.797 3.398 50 30 FGEAHM CCOC(=O)c1[n-]c(COc2ccc(C#N)cc2)c(C(=O)OCC)c1C ZINC000003324354 493839001 /nfs/dbraw/zinc/83/90/01/493839001.db2.gz SBNBZHVEVGRQFS-UHFFFAOYSA-N -1 3 356.378 3.127 50 30 FGEAHM O=C(Nc1nnc(C(F)(F)F)[n-]1)C1CCN(C(=O)c2cccs2)CC1 ZINC000012974012 494272753 /nfs/dbraw/zinc/27/27/53/494272753.db2.gz VAHOUELRYITFNM-UHFFFAOYSA-N -1 3 373.360 3.025 50 30 FGEAHM O=C(Nc1nc(C(F)(F)F)n[n-]1)C1CCN(C(=O)c2cccs2)CC1 ZINC000012974012 494272755 /nfs/dbraw/zinc/27/27/55/494272755.db2.gz VAHOUELRYITFNM-UHFFFAOYSA-N -1 3 373.360 3.025 50 30 FGEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@H]2c1ccccc1[N+](=O)[O-] ZINC000018195578 494428943 /nfs/dbraw/zinc/42/89/43/494428943.db2.gz CEWVXADHCFNOAH-ZDUSSCGKSA-N -1 3 354.366 3.224 50 30 FGEAHM CC/N=C1\S/C(=C/c2cc(Br)ccc2[O-])C(=O)N1CC ZINC000097466754 495035933 /nfs/dbraw/zinc/03/59/33/495035933.db2.gz BIZXHHNBBFMHIH-HFVHOCQTSA-N -1 3 355.257 3.467 50 30 FGEAHM Cc1ncc(CO)c(C=NNC(=S)Nc2ccc(C(C)C)cc2)c1[O-] ZINC000254319043 497347888 /nfs/dbraw/zinc/34/78/88/497347888.db2.gz SXOMZDGDHFLVAA-UHFFFAOYSA-N -1 3 358.467 3.032 50 30 FGEAHM O=C(Oc1ccc(C=NNc2nc([O-])cs2)cc1)c1ccccc1Cl ZINC000004614292 263335226 /nfs/dbraw/zinc/33/52/26/263335226.db2.gz JEFZKUYMFVYUBG-DJKKODMXSA-N -1 3 373.821 3.112 50 30 FGEAHM CN(Cc1c[nH]nc1-c1ccccc1)C(=O)Nc1nnc(-c2ccco2)[n-]1 ZINC000048428276 493828476 /nfs/dbraw/zinc/82/84/76/493828476.db2.gz XTRBLIIWZYGQMQ-UHFFFAOYSA-N -1 3 363.381 3.132 50 30 FGEAHM CN(Cc1c[nH]nc1-c1ccccc1)C(=O)Nc1nc(-c2ccco2)n[n-]1 ZINC000048428276 493828478 /nfs/dbraw/zinc/82/84/78/493828478.db2.gz XTRBLIIWZYGQMQ-UHFFFAOYSA-N -1 3 363.381 3.132 50 30 FGEAHM CN(Cc1c[nH]nc1-c1ccccc1)C(=O)Nc1n[n-]c(-c2ccco2)n1 ZINC000048428276 493828481 /nfs/dbraw/zinc/82/84/81/493828481.db2.gz XTRBLIIWZYGQMQ-UHFFFAOYSA-N -1 3 363.381 3.132 50 30 FGEAHM Cc1ccc(OC2(C(=O)[O-])CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000072425538 494170203 /nfs/dbraw/zinc/17/02/03/494170203.db2.gz YGNYEIYUNFGBDV-UHFFFAOYSA-N -1 3 350.418 3.365 50 30 FGEAHM COc1cc(OC)cc([C@@H]2[N-]c3nonc3N=C3CC(C)(C)CC(=O)C32)c1 ZINC000012321430 494224151 /nfs/dbraw/zinc/22/41/51/494224151.db2.gz KCRFQIGRROWODG-INIZCTEOSA-N -1 3 370.409 3.309 50 30 FGEAHM CCOC(=O)C(=N[N-]c1ccc(-c2ccccc2)cc1[N+](=O)[O-])C(C)=O ZINC000015636857 494363384 /nfs/dbraw/zinc/36/33/84/494363384.db2.gz LBKDMLYEAHUNBV-LVZFUZTISA-N -1 3 355.350 3.182 50 30 FGEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 ZINC000018195591 494428679 /nfs/dbraw/zinc/42/86/79/494428679.db2.gz XUJFTPFGYIQOMN-CYBMUJFWSA-N -1 3 354.366 3.224 50 30 FGEAHM O=C1C(=O)N(c2ncccn2)[C@H](c2ccccc2)C1=C([O-])c1ccccc1 ZINC000102880710 209243496 /nfs/dbraw/zinc/24/34/96/209243496.db2.gz SINKWRJKRSEWSA-GROYHEBESA-N -1 3 357.369 3.103 50 30 FGEAHM COc1cc(/C=C/C(=O)c2cc3ccccc3oc2=O)cc(OC)c1[O-] ZINC000004268134 207010069 /nfs/dbraw/zinc/01/00/69/207010069.db2.gz FKODZJQMOSCERW-BQYQJAHWSA-N -1 3 352.342 3.412 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@H](C)c1cc2ccccc2o1 ZINC000008849569 494106131 /nfs/dbraw/zinc/10/61/31/494106131.db2.gz XDPTVKFUYHOFMC-CQSZACIVSA-N -1 3 363.417 3.420 50 30 FGEAHM O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1nnc(-c2ccccn2)[n-]1 ZINC000053525738 494143370 /nfs/dbraw/zinc/14/33/70/494143370.db2.gz JIJWXFDMRJEVDV-UHFFFAOYSA-N -1 3 371.784 3.122 50 30 FGEAHM O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1nc(-c2ccccn2)n[n-]1 ZINC000053525738 494143372 /nfs/dbraw/zinc/14/33/72/494143372.db2.gz JIJWXFDMRJEVDV-UHFFFAOYSA-N -1 3 371.784 3.122 50 30 FGEAHM O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1n[n-]c(-c2ccccn2)n1 ZINC000053525738 494143375 /nfs/dbraw/zinc/14/33/75/494143375.db2.gz JIJWXFDMRJEVDV-UHFFFAOYSA-N -1 3 371.784 3.122 50 30 FGEAHM Cc1ccc(S(=O)(=O)/N=C/c2cc(Br)ccc2[O-])cc1 ZINC000013122036 494279066 /nfs/dbraw/zinc/27/90/66/494279066.db2.gz UQIFDGMMZHNEBU-CXUHLZMHSA-N -1 3 354.225 3.271 50 30 FGEAHM COc1cc(/C=C\C(=O)c2ccc(N3CCOCC3)cc2)cc(OC)c1[O-] ZINC000034771384 521983033 /nfs/dbraw/zinc/98/30/33/521983033.db2.gz HTRKIDGEPIWYFO-BAQGIRSFSA-N -1 3 369.417 3.142 50 30 FGEAHM COc1cc(/C=C\C(=O)c2cccc(N3CCCC3=O)c2)cc(OC)c1[O-] ZINC000096920225 521983962 /nfs/dbraw/zinc/98/39/62/521983962.db2.gz JGRXNDAPOPWHAH-HJWRWDBZSA-N -1 3 367.401 3.432 50 30 FGEAHM O=C1c2ccccc2C(=O)N1Cc1cccc(/C(=N\[O-])c2ccncc2)c1 ZINC000004581272 207029936 /nfs/dbraw/zinc/02/99/36/207029936.db2.gz SRQQMONERRCYGC-NMWGTECJSA-N -1 3 357.369 3.104 50 30 FGEAHM CCN(CC)c1ccc(C=[NH+][N-]c2nc(C)cc(COC)c2C#N)c([O-])c1 ZINC000005127556 207083074 /nfs/dbraw/zinc/08/30/74/207083074.db2.gz HYIGKRLPLFMJHF-WSDLNYQXSA-N -1 3 367.453 3.406 50 30 FGEAHM [O-]c1cc(O)ccc1/C=N/N1CCN(Cc2cccc3ccccc32)CC1 ZINC000019773260 263376316 /nfs/dbraw/zinc/37/63/16/263376316.db2.gz LMVHSTASFMGUGO-HZHRSRAPSA-N -1 3 361.445 3.403 50 30 FGEAHM COc1cccc(-c2nsc([N-]C(=O)c3cccc(F)c3C#N)n2)c1 ZINC000187573357 496495670 /nfs/dbraw/zinc/49/56/70/496495670.db2.gz FVZWPSZGSOLTRG-UHFFFAOYSA-N -1 3 354.366 3.477 50 30 FGEAHM CCN(CC)c1ccc(C=NNC(=S)NCc2ccccc2)c([O-])c1 ZINC000254700742 497350676 /nfs/dbraw/zinc/35/06/76/497350676.db2.gz XYPSMTZLBJAMNC-UHFFFAOYSA-N -1 3 356.495 3.237 50 30 aggregator FGEAHM CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)c1ccc([O-])c(O)c1 ZINC000018086307 524035470 /nfs/dbraw/zinc/03/54/70/524035470.db2.gz SRLZXRPAHTYVOU-YBFXNURJSA-N -1 3 367.401 3.135 50 30 FGEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102624409 570835017 /nfs/dbraw/zinc/83/50/17/570835017.db2.gz LWGMKCLVPABAJJ-KMPOOHAWSA-N -1 3 356.309 3.223 50 30 FGEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102624409 570835018 /nfs/dbraw/zinc/83/50/18/570835018.db2.gz LWGMKCLVPABAJJ-KMPOOHAWSA-N -1 3 356.309 3.223 50 30 FGEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000708378 219314936 /nfs/dbraw/zinc/31/49/36/219314936.db2.gz UVMRHNMVSJBSHM-INIZCTEOSA-N -1 3 356.309 3.223 50 30 FGEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000000708378 219314938 /nfs/dbraw/zinc/31/49/38/219314938.db2.gz UVMRHNMVSJBSHM-INIZCTEOSA-N -1 3 356.309 3.223 50 30 FGEAHM COC(=O)C[C@@H]1Cc2cc3cccc([O-])c3c3c2C(=C/C(=C/C(C)=O)O3)O1 ZINC000004293364 207011369 /nfs/dbraw/zinc/01/13/69/207011369.db2.gz HIZAPXXWZHIWBZ-XXUROBRHSA-N -1 3 366.369 3.256 50 30 FGEAHM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccccc2F)cc1 ZINC000001245497 493791847 /nfs/dbraw/zinc/79/18/47/493791847.db2.gz ZCEMFOGCGNTKAV-SFHVURJKSA-N -1 3 368.364 3.273 50 30 FGEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccccc2F)cc1 ZINC000001245497 493791850 /nfs/dbraw/zinc/79/18/50/493791850.db2.gz ZCEMFOGCGNTKAV-SFHVURJKSA-N -1 3 368.364 3.273 50 30 FGEAHM Cc1ccc(N2C(=O)[C@]([O-])(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000002379003 493806854 /nfs/dbraw/zinc/80/68/54/493806854.db2.gz RWQBCKNJAKXHOQ-KRWDZBQOSA-N -1 3 353.340 3.278 50 30 FGEAHM C=CCn1c(SCC(=O)Nc2ccccc2[O-])nnc1-c1ccco1 ZINC000006728841 493976137 /nfs/dbraw/zinc/97/61/37/493976137.db2.gz AUFAZTVBZJNIEG-UHFFFAOYSA-N -1 3 356.407 3.161 50 30 FGEAHM [O-]c1csc(NN=Cc2ccccc2OCc2ccc(Cl)cc2)n1 ZINC000013897138 494298238 /nfs/dbraw/zinc/29/82/38/494298238.db2.gz VQYHKRLNTBPPDW-DJKKODMXSA-N -1 3 359.838 3.472 50 30 FGEAHM [O-]c1cc(O)ccc1C=Nn1cnn(Cc2ccccc2Cl)c1=S ZINC000254845045 497351278 /nfs/dbraw/zinc/35/12/78/497351278.db2.gz KRVYCPBUBLKFCU-UHFFFAOYSA-N -1 3 360.826 3.409 50 30 FGEAHM COc1ccc(/C=N/n2cnnc2SCc2ccc(C)cc2)cc1[O-] ZINC000001914477 523457451 /nfs/dbraw/zinc/45/74/51/523457451.db2.gz YVKKMBZBDHBSRX-KEBDBYFISA-N -1 3 354.435 3.475 50 30 FGEAHM CCCN1CCCN(C(=O)c2cccc(-c3cc(C#N)ccc3[O-])c2)CC1 ZINC000426361747 571321982 /nfs/dbraw/zinc/32/19/82/571321982.db2.gz RAJVENXAJXAVCI-UHFFFAOYSA-N -1 3 363.461 3.489 50 30 FGEAHM O=[N+]([O-])c1ccc(-c2csc(=NN=Cc3ccccc3[N+](=O)[O-])[n-]2)cc1 ZINC000004475416 206689623 /nfs/dbraw/zinc/68/96/23/206689623.db2.gz HOGVESQWBGOGNH-RQZCQDPDSA-N -1 3 369.362 3.494 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CC=C(c2ccccc2)CC1 ZINC000008776494 207248982 /nfs/dbraw/zinc/24/89/82/207248982.db2.gz VUOQGZMCEBPCTD-UHFFFAOYSA-N -1 3 361.445 3.112 50 30 FGEAHM CC(=O)C1=C([O-])C(=O)N(c2ccccn2)[C@H]1c1ccc(Br)cc1 ZINC000000842104 493775798 /nfs/dbraw/zinc/77/57/98/493775798.db2.gz DGOFIZBKXNJWSR-HNNXBMFYSA-N -1 3 373.206 3.333 50 30 FGEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccn2)[C@H]1c1ccc(Br)cc1 ZINC000000842104 493775801 /nfs/dbraw/zinc/77/58/01/493775801.db2.gz DGOFIZBKXNJWSR-HNNXBMFYSA-N -1 3 373.206 3.333 50 30 FGEAHM CC(=O)C1=C([O-])C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001220328 493790317 /nfs/dbraw/zinc/79/03/17/493790317.db2.gz FGNVVWUAUZLCLH-QGZVFWFLSA-N -1 3 352.346 3.392 50 30 FGEAHM CC([O-])=C1C(=O)C(=O)N(c2ccc(C)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001220328 493790321 /nfs/dbraw/zinc/79/03/21/493790321.db2.gz FGNVVWUAUZLCLH-QGZVFWFLSA-N -1 3 352.346 3.392 50 30 FGEAHM CC(=O)C1=C([O-])C(=O)N(c2ccccc2F)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001440171 493794403 /nfs/dbraw/zinc/79/44/03/493794403.db2.gz XHVBPHFZHZGHEQ-INIZCTEOSA-N -1 3 356.309 3.223 50 30 FGEAHM CC([O-])=C1C(=O)C(=O)N(c2ccccc2F)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001440171 493794407 /nfs/dbraw/zinc/79/44/07/493794407.db2.gz XHVBPHFZHZGHEQ-INIZCTEOSA-N -1 3 356.309 3.223 50 30 FGEAHM N#Cc1cccc(S(=O)(=O)[N-]c2ccc(Br)cc2F)c1 ZINC000006864894 493984385 /nfs/dbraw/zinc/98/43/85/493984385.db2.gz GPNNDCSDLGAFKT-UHFFFAOYSA-N -1 3 355.188 3.261 50 30 FGEAHM C=CCn1c(C)nnc1SCc1cc(=O)oc2cc([O-])c(CC)cc12 ZINC000006909815 493986463 /nfs/dbraw/zinc/98/64/63/493986463.db2.gz URRGNJORRFJZNS-UHFFFAOYSA-N -1 3 357.435 3.439 50 30 FGEAHM CCCn1cc(-c2cc(-c3ccc([O-])c(OC)c3)c(C#N)c(N)n2)c(C)n1 ZINC000071747136 494096779 /nfs/dbraw/zinc/09/67/79/494096779.db2.gz UFLVMPANCWTYQE-UHFFFAOYSA-N -1 3 363.421 3.499 50 30 FGEAHM COc1cc(Cl)c([N-]S(=O)(=O)c2cccc(C#N)c2)cc1OC ZINC000012970286 494272860 /nfs/dbraw/zinc/27/28/60/494272860.db2.gz PXCFGLSCGZRTAY-UHFFFAOYSA-N -1 3 352.799 3.030 50 30 FGEAHM CC1(C)CC(=O)C2=C(C1)Nc1nc(N)[n-]c(=O)c1[C@H]2c1ccc(Cl)cc1 ZINC000016956949 494404069 /nfs/dbraw/zinc/40/40/69/494404069.db2.gz DWINKQZQKSKHSC-ZDUSSCGKSA-N -1 3 370.840 3.206 50 30 FGEAHM CN(C)c1ccc(/C=C2/SC(=NN=Cc3ccccc3[O-])NC2=O)cc1 ZINC000252629024 497313891 /nfs/dbraw/zinc/31/38/91/497313891.db2.gz TWYVVXPZCYFZHS-LOLFMQHDSA-N -1 3 366.446 3.052 50 30 FGEAHM O=S(=O)(c1cccc(N=Cc2cccc([O-])c2O)c1)N1CCCCC1 ZINC000254316716 497348014 /nfs/dbraw/zinc/34/80/14/497348014.db2.gz KRVABSHORSDQRP-UHFFFAOYSA-N -1 3 360.435 3.023 50 30 FGEAHM C=CCn1cc(C(=O)O[C@H](C)C(=O)[N-]c2cc(C)no2)c2ccccc21 ZINC000064201373 519275119 /nfs/dbraw/zinc/27/51/19/519275119.db2.gz JGVSUIOKDDEKAE-CYBMUJFWSA-N -1 3 353.378 3.308 50 30 FGEAHM Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1-c1ccccc1Br ZINC000005012148 207071951 /nfs/dbraw/zinc/07/19/51/207071951.db2.gz ZTABSNNKARXEOA-UHFFFAOYSA-N -1 3 369.222 3.042 50 30 FGEAHM CCn1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CCCCC3)cn1 ZINC000000649416 493767983 /nfs/dbraw/zinc/76/79/83/493767983.db2.gz CIJIFOGTSPQOQI-UHFFFAOYSA-N -1 3 373.507 3.232 50 30 FGEAHM COc1cc(Br)cc(C=NN=c2[nH]c3ccccc3[nH]2)c1[O-] ZINC000003902933 493860054 /nfs/dbraw/zinc/86/00/54/493860054.db2.gz NYXVXGYWPIQDPE-CAOOACKPSA-N -1 3 361.199 3.486 50 30 FGEAHM Cc1cc(N2CCSCC2)ccc1[N-]S(=O)(=O)c1cccc(C#N)c1 ZINC000050534750 493920289 /nfs/dbraw/zinc/92/02/89/493920289.db2.gz GDDWJWLTDKDFFC-UHFFFAOYSA-N -1 3 373.503 3.221 50 30 FGEAHM COc1ccccc1[C@@H]1c2ccc([O-])cc2Oc2nc(N)c(C#N)c(N)c21 ZINC000085409133 494123061 /nfs/dbraw/zinc/12/30/61/494123061.db2.gz GBYHKHUNRNLAFY-MRXNPFEDSA-N -1 3 360.373 3.118 50 30 FGEAHM COc1cc(OC)cc([C@H]2[N-]c3nonc3N=C3CC(C)(C)CC(=O)C32)c1 ZINC000012321431 494224393 /nfs/dbraw/zinc/22/43/93/494224393.db2.gz KCRFQIGRROWODG-MRXNPFEDSA-N -1 3 370.409 3.309 50 30 FGEAHM O=C1C(=O)N(c2ccccn2)[C@@H](c2cccnc2)C1=C([O-])c1ccccc1 ZINC000018091250 494423780 /nfs/dbraw/zinc/42/37/80/494423780.db2.gz ANNGKUMZOWWGCW-SFHVURJKSA-N -1 3 357.369 3.260 50 30 FGEAHM CC(C)Oc1ncc(C(=O)Nc2nnc(-c3ccccn3)[n-]2)cc1Cl ZINC000056810070 494568358 /nfs/dbraw/zinc/56/83/58/494568358.db2.gz IQXGFBUAWFKSOV-UHFFFAOYSA-N -1 3 358.789 3.339 50 30 FGEAHM CC(C)Oc1ncc(C(=O)Nc2nc(-c3ccccn3)n[n-]2)cc1Cl ZINC000056810070 494568360 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CCn1cc(C(=O)NC(=S)[N-]c2sc3c(c2C#N)CC[C@H](C)C3)cn1 ZINC000002775613 210422343 /nfs/dbraw/zinc/42/23/43/210422343.db2.gz AHRDRBIBJCQIKO-JTQLQIEISA-N -1 3 373.507 3.088 50 30 FGEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001219693 210337449 /nfs/dbraw/zinc/33/74/49/210337449.db2.gz AHJNKHUMWMOWCD-KRWDZBQOSA-N -1 3 352.346 3.392 50 30 FGEAHM CC([O-])=C1C(=O)C(=O)N(c2cccc(C)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001219693 210337453 /nfs/dbraw/zinc/33/74/53/210337453.db2.gz AHJNKHUMWMOWCD-KRWDZBQOSA-N -1 3 352.346 3.392 50 30 FGEAHM Cc1nnc(-c2ccccc2)c(=O)n1/N=C/c1c([O-])ccc2ccccc21 ZINC000000969966 210296809 /nfs/dbraw/zinc/29/68/09/210296809.db2.gz XYHVQMMOVKMGEY-LPYMAVHISA-N -1 3 356.385 3.355 50 30 FGEAHM C[C@@H]1CCc2c(C#N)c([N-]C(=S)NC(=O)c3cccnc3)sc2C1 ZINC000000827129 210277133 /nfs/dbraw/zinc/27/71/33/210277133.db2.gz RXFQFDMFRLQRPW-SNVBAGLBSA-N -1 3 356.476 3.266 50 30 FGEAHM CCCCCCCNC(=O)C(=C([O-])c1ccccc1)n1ccccc1=O ZINC000098044810 222223063 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359.363 3.265 50 30 FGEAHM CCCCOc1ccc2ccccc2c1C=NNc1[n-]c(=O)nnc1C ZINC000004422773 520898391 /nfs/dbraw/zinc/89/83/91/520898391.db2.gz OUTJDUCTGYNEMX-UDWIEESQSA-N -1 3 351.410 3.251 50 30 FGEAHM O=C1c2ccc([O-])c(CN3CCCC3)c2O/C1=C\c1ccc2c(c1)OCO2 ZINC000002128736 210226749 /nfs/dbraw/zinc/22/67/49/210226749.db2.gz MQKLZTCFRTVGCC-GRSHGNNSSA-N -1 3 365.385 3.333 50 30 FGEAHM C=CCN1C(=O)c2ccccc2N[C@H]1c1cc(OC)c([O-])cc1[N+](=O)[O-] ZINC000014094821 210143809 /nfs/dbraw/zinc/14/38/09/210143809.db2.gz YUOYPHMJLLTTDP-QGZVFWFLSA-N -1 3 355.350 3.062 50 30 FGEAHM [O-]c1csc(NN=Cc2ccc(OCc3ccccc3Cl)cc2)n1 ZINC000059399011 212017495 /nfs/dbraw/zinc/01/74/95/212017495.db2.gz BVUOYFANYDIRGM-DJKKODMXSA-N -1 3 359.838 3.472 50 30 FGEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccccc2)cc1 ZINC000018269561 211197833 /nfs/dbraw/zinc/19/78/33/211197833.db2.gz ZTOSEWOSJICMBF-SFHVURJKSA-N -1 3 350.374 3.134 50 30 FGEAHM COc1ccccc1NC(=O)c1c(/N=C/c2ccccc2[O-])cnn1C ZINC000013124299 211025218 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3.232 50 30 FGEAHM N#Cc1c(CN2CCC(C(=O)Nc3ccccc3[O-])CC2)cn2ccccc12 ZINC000008704798 494100542 /nfs/dbraw/zinc/10/05/42/494100542.db2.gz HMFRMWVKQQKFAW-UHFFFAOYSA-N -1 3 374.444 3.367 50 30 FGEAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@H]2c2ccc3c(c2)OCCO3)C1 ZINC000012389305 494228905 /nfs/dbraw/zinc/22/89/05/494228905.db2.gz FLAQSRVINDCESU-INIZCTEOSA-N -1 3 368.393 3.063 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCC[C@@H]1c1ccc(F)cc1 ZINC000055540904 494357279 /nfs/dbraw/zinc/35/72/79/494357279.db2.gz YPWLRFYSYQPVEZ-LJQANCHMSA-N -1 3 367.424 3.299 50 30 FGEAHM CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)c1ccc([O-])c(O)c1 ZINC000101920775 524034340 /nfs/dbraw/zinc/03/43/40/524034340.db2.gz SRLZXRPAHTYVOU-ODLFYWEKSA-N -1 3 367.401 3.135 50 30 FGEAHM COc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101152673 570816955 /nfs/dbraw/zinc/81/69/55/570816955.db2.gz KSVIWGMYKBHJGD-NIFLVVHWSA-N -1 3 368.345 3.092 50 30 FGEAHM COc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101152673 570816958 /nfs/dbraw/zinc/81/69/58/570816958.db2.gz KSVIWGMYKBHJGD-NIFLVVHWSA-N -1 3 368.345 3.092 50 30 FGEAHM N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2nn[n-]c21 ZINC000000603064 210251694 /nfs/dbraw/zinc/25/16/94/210251694.db2.gz SEDUMQWZEOMXSO-UHFFFAOYSA-N -1 3 357.171 3.236 50 30 investigational FGEAHM N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2[n-]nnc21 ZINC000000603064 210251695 /nfs/dbraw/zinc/25/16/95/210251695.db2.gz SEDUMQWZEOMXSO-UHFFFAOYSA-N -1 3 357.171 3.236 50 30 investigational FGEAHM N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[n-]nc21 ZINC000000603064 210251699 /nfs/dbraw/zinc/25/16/99/210251699.db2.gz SEDUMQWZEOMXSO-UHFFFAOYSA-N -1 3 357.171 3.236 50 30 investigational FGEAHM CC(=O)C1=C([O-])C(=O)N(c2cccnc2)[C@H]1c1ccc(Br)cc1 ZINC000001187113 210331916 /nfs/dbraw/zinc/33/19/16/210331916.db2.gz OKTXZRPKDRUVNY-HNNXBMFYSA-N -1 3 373.206 3.333 50 30 FGEAHM CC([O-])=C1C(=O)C(=O)N(c2cccnc2)[C@H]1c1ccc(Br)cc1 ZINC000001187113 210331921 /nfs/dbraw/zinc/33/19/21/210331921.db2.gz OKTXZRPKDRUVNY-HNNXBMFYSA-N -1 3 373.206 3.333 50 30 FGEAHM Cc1cc(/C=N/c2ccc([O-])cc2)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000001098585 210316079 /nfs/dbraw/zinc/31/60/79/210316079.db2.gz YYJWZHRVASOAAO-CIAFOILYSA-N -1 3 369.446 3.198 50 30 FGEAHM COc1ccc(-c2cc(-c3ccc([O-])c(O)c3)c(C#N)c(N)n2)c(F)c1 ZINC000067587188 221259647 /nfs/dbraw/zinc/25/96/47/221259647.db2.gz MPXVBYMGWJDRPM-UHFFFAOYSA-N -1 3 351.337 3.428 50 30 FGEAHM CCOC(=O)C(=N[N-]c1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F ZINC000100206284 222238800 /nfs/dbraw/zinc/23/88/00/222238800.db2.gz XUVLTOWGDOHDMU-ZVBGSRNCSA-N -1 3 356.222 3.168 50 30 FGEAHM Cc1ccc([N+](=O)[O-])cc1-n1cc([O-])c(-c2nc3ccccc3s2)c1N ZINC000005009231 493908243 /nfs/dbraw/zinc/90/82/43/493908243.db2.gz UABZEBRIHSDIOO-UHFFFAOYSA-N -1 3 366.402 3.230 50 30 FGEAHM CCCSc1nc(=O)c2c([n-]1)NC1=C(C(=O)CCC1)[C@H]2c1ccncc1 ZINC000005923752 493945362 /nfs/dbraw/zinc/94/53/62/493945362.db2.gz YDGSSZJVIJXEOX-CQSZACIVSA-N -1 3 368.462 3.232 50 30 FGEAHM CC1(C)CC(=O)C2C(=Nc3nonc3[N-][C@H]2c2cccc3nccnc32)C1 ZINC000012389656 494229298 /nfs/dbraw/zinc/22/92/98/494229298.db2.gz FRYQRNCQXUSVKC-INIZCTEOSA-N -1 3 362.393 3.235 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)Cc1ccc(Cl)cc1 ZINC000078961702 494383725 /nfs/dbraw/zinc/38/37/25/494383725.db2.gz USNXATJGKCDWQO-UHFFFAOYSA-N -1 3 357.841 3.108 50 30 FGEAHM O=[N+]([O-])c1ccc2[nH]c(CSc3nc(N=NC4CCCC4)n[n-]3)nc2c1 ZINC000020494184 527380087 /nfs/dbraw/zinc/38/00/87/527380087.db2.gz RGHLZXRGQKEXLH-UHFFFAOYSA-N -1 3 372.414 3.223 50 30 FGEAHM O=[N+]([O-])c1ccc2[nH]c(CSc3nnc(N=NC4CCCC4)[n-]3)nc2c1 ZINC000020494184 527380091 /nfs/dbraw/zinc/38/00/91/527380091.db2.gz RGHLZXRGQKEXLH-UHFFFAOYSA-N -1 3 372.414 3.223 50 30 FGEAHM COc1ccc([C@@H]2c3c(=O)[n-]c(C)nc3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000044974046 570904207 /nfs/dbraw/zinc/90/42/07/570904207.db2.gz PYQFJNLGIIYPPE-INIZCTEOSA-N -1 3 365.433 3.288 50 30 FGEAHM CC1(C)CC(=O)C2=C(C1)Nc1nc(N)[n-]c(=O)c1[C@@H]2c1ccc(Cl)cc1 ZINC000016956948 220198614 /nfs/dbraw/zinc/19/86/14/220198614.db2.gz DWINKQZQKSKHSC-CYBMUJFWSA-N -1 3 370.840 3.206 50 30 FGEAHM O=c1c2c([n-]n1-c1ccccc1)NC1=C(C(=O)CCC1)[C@H]2c1ccccn1 ZINC000018195653 211193669 /nfs/dbraw/zinc/19/36/69/211193669.db2.gz GNIHLJSEVQPTSI-GOSISDBHSA-N -1 3 358.401 3.125 50 30 FGEAHM C/C(=N/NS(=O)(=O)c1ccc(C(C)(C)C)cc1)c1c([O-])cccc1O ZINC000017074557 211177362 /nfs/dbraw/zinc/17/73/62/211177362.db2.gz BWVKWMCRETZYJU-UNOMPAQXSA-N -1 3 362.451 3.098 50 30 FGEAHM CC(=O)Nc1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000001304946 210341419 /nfs/dbraw/zinc/34/14/19/210341419.db2.gz JYITUTIUAGZZFP-SFHVURJKSA-N -1 3 368.364 3.273 50 30 FGEAHM CC(=O)Nc1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccc(F)cc2)cc1 ZINC000001304946 210341424 /nfs/dbraw/zinc/34/14/24/210341424.db2.gz JYITUTIUAGZZFP-SFHVURJKSA-N -1 3 368.364 3.273 50 30 FGEAHM CC(=O)C1=C([O-])C(=O)N(c2cccc(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001219694 210337418 /nfs/dbraw/zinc/33/74/18/210337418.db2.gz AHJNKHUMWMOWCD-QGZVFWFLSA-N -1 3 352.346 3.392 50 30 FGEAHM CC([O-])=C1C(=O)C(=O)N(c2cccc(C)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001219694 210337421 /nfs/dbraw/zinc/33/74/21/210337421.db2.gz AHJNKHUMWMOWCD-QGZVFWFLSA-N -1 3 352.346 3.392 50 30 FGEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccccc2)cc1 ZINC000000836433 210279658 /nfs/dbraw/zinc/27/96/58/210279658.db2.gz CVQPUZPHCUWVPS-SFHVURJKSA-N -1 3 365.385 3.352 50 30 FGEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccccc2)cc1 ZINC000000836433 210279664 /nfs/dbraw/zinc/27/96/64/210279664.db2.gz CVQPUZPHCUWVPS-SFHVURJKSA-N -1 3 365.385 3.352 50 30 FGEAHM COc1ccccc1/C=C\C(=O)c1cc(Br)ccc(=O)c1[O-] ZINC000097474822 222183370 /nfs/dbraw/zinc/18/33/70/222183370.db2.gz DPJGKQFFWYJGRO-VURMDHGXSA-N -1 3 361.191 3.420 50 30 FGEAHM O=C1C(=O)N(c2ccccn2)[C@H](c2cccnc2)C1=C([O-])c1ccccc1 ZINC000102864399 222311896 /nfs/dbraw/zinc/31/18/96/222311896.db2.gz LCWRBNOTWODFOD-SELCWUDQSA-N -1 3 357.369 3.103 50 30 FGEAHM C=CCOc1ccc(-c2nonc2[N-]C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000012407122 263370511 /nfs/dbraw/zinc/37/05/11/263370511.db2.gz QCZXXNRHRKMIDW-UHFFFAOYSA-N -1 3 366.333 3.462 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000040089717 494130883 /nfs/dbraw/zinc/13/08/83/494130883.db2.gz OTPIXRYRQCXFCK-URKNILKWSA-N -1 3 357.498 3.373 50 30 FGEAHM COc1ccc(OC)c([C@@H]2[N-]c3nonc3N=C3CC(C)(C)CC(=O)C32)c1 ZINC000012409742 494230319 /nfs/dbraw/zinc/23/03/19/494230319.db2.gz KKGJXDWPGBZNQU-INIZCTEOSA-N -1 3 370.409 3.309 50 30 FGEAHM COc1ccccc1CSc1nnc([N-][NH+]=Cc2ccc(O)cc2)[n-]1 ZINC000020274878 524498134 /nfs/dbraw/zinc/49/81/34/524498134.db2.gz LZXAMYVRJOOAKO-VCHYOVAHSA-N -1 3 355.423 3.257 50 30 FGEAHM COc1ccccc1CSc1nnc(NN=Cc2ccc(O)cc2)[n-]1 ZINC000020274878 524498141 /nfs/dbraw/zinc/49/81/41/524498141.db2.gz LZXAMYVRJOOAKO-VCHYOVAHSA-N -1 3 355.423 3.257 50 30 FGEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2cccc(OC)c2)cc1 ZINC000018085462 220224054 /nfs/dbraw/zinc/22/40/54/220224054.db2.gz JEARHPWECXDSFY-GOSISDBHSA-N -1 3 353.374 3.193 50 30 FGEAHM COc1cc(/C=C2\CS(=O)(=O)c3ccccc3C2=O)cc(Cl)c1[O-] ZINC000058162193 221100776 /nfs/dbraw/zinc/10/07/76/221100776.db2.gz PRUWOWNVMZMGRR-IZZDOVSWSA-N -1 3 364.806 3.108 50 30 FGEAHM O=S(=O)(CCc1ccccc1)N/N=C\c1c([O-])ccc2ccccc21 ZINC000012376340 263371133 /nfs/dbraw/zinc/37/11/33/263371133.db2.gz OGUOTZOPCDDBSJ-ZHZULCJRSA-N -1 3 354.431 3.041 50 30 FGEAHM Cc1nn(-c2ccccc2)c(C)c1CC(=O)Nc1n[n-]c([C@@H]2CCCO2)n1 ZINC000095477452 263428319 /nfs/dbraw/zinc/42/83/19/263428319.db2.gz LIROIBKAYWZONX-INIZCTEOSA-N -1 3 366.425 3.289 50 30 FGEAHM CC1(C)CC2=C(C(=O)C1)[C@]([O-])(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000002396579 493807645 /nfs/dbraw/zinc/80/76/45/493807645.db2.gz ZHARTMFQCHWLBD-MRXNPFEDSA-N -1 3 357.303 3.109 50 30 FGEAHM C=CCn1cc([C@H]2c3[nH]cnc3CCN2Cc2ccc([O-])cc2Cl)cn1 ZINC000072426839 494171664 /nfs/dbraw/zinc/17/16/64/494171664.db2.gz QDAGVBAMTWYIHR-IBGZPJMESA-N -1 3 369.856 3.299 50 30 FGEAHM COCc1cc(C(=O)/C=C\c2cc(OC)c([O-])c(OC)c2)ccc1OC ZINC000096814758 522907186 /nfs/dbraw/zinc/90/71/86/522907186.db2.gz CAZIWTILUZQFQY-ALCCZGGFSA-N -1 3 358.390 3.461 50 30 FGEAHM COc1ccc([C@@H]2C(C(C)=O)=C([O-])C(=O)N2c2ccc(F)cc2)cc1OC ZINC000001066046 219362834 /nfs/dbraw/zinc/36/28/34/219362834.db2.gz MTEJYMAWMXWQGM-GOSISDBHSA-N -1 3 371.364 3.332 50 30 FGEAHM COc1ccc([C@@H]2C(=C(C)[O-])C(=O)C(=O)N2c2ccc(F)cc2)cc1OC ZINC000001066046 219362838 /nfs/dbraw/zinc/36/28/38/219362838.db2.gz MTEJYMAWMXWQGM-GOSISDBHSA-N -1 3 371.364 3.332 50 30 FGEAHM O=c1[n-][nH]c2c1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N2)c2ccccc2C1=O ZINC000018196150 220228157 /nfs/dbraw/zinc/22/81/57/220228157.db2.gz ZZGKUURDVCREIA-CYBMUJFWSA-N -1 3 360.329 3.189 50 30 FGEAHM COc1ccccc1/C=C/C(=O)c1cc(Br)ccc(=O)c1[O-] ZINC000004667457 493885327 /nfs/dbraw/zinc/88/53/27/493885327.db2.gz DPJGKQFFWYJGRO-SOFGYWHQSA-N -1 3 361.191 3.420 50 30 FGEAHM C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2nnc(-c3ccccn3)[n-]2)c1 ZINC000053527228 494142503 /nfs/dbraw/zinc/14/25/03/494142503.db2.gz PSBLFVYATXGRKG-BXUZGUMPSA-N -1 3 362.393 3.098 50 30 FGEAHM C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2nc(-c3ccccn3)n[n-]2)c1 ZINC000053527228 494142505 /nfs/dbraw/zinc/14/25/05/494142505.db2.gz PSBLFVYATXGRKG-BXUZGUMPSA-N -1 3 362.393 3.098 50 30 FGEAHM C[C@@H]1C[C@H]1C(=O)Nc1cccc(C(=O)Nc2n[n-]c(-c3ccccn3)n2)c1 ZINC000053527228 494142510 /nfs/dbraw/zinc/14/25/10/494142510.db2.gz PSBLFVYATXGRKG-BXUZGUMPSA-N -1 3 362.393 3.098 50 30 FGEAHM CC1(C)CC(=O)C2=C(C1)Nc1[nH][n-]c(=O)c1[C@H]2c1ccc2c(c1)OCO2 ZINC000012347684 494226636 /nfs/dbraw/zinc/22/66/36/494226636.db2.gz VNNAYEKYMYUPMV-AWEZNQCLSA-N -1 3 353.378 3.045 50 30 FGEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-][nH]c(=O)c1[C@H]2c1ccc2c(c1)OCO2 ZINC000012347684 494226639 /nfs/dbraw/zinc/22/66/39/494226639.db2.gz VNNAYEKYMYUPMV-AWEZNQCLSA-N -1 3 353.378 3.045 50 30 FGEAHM Cc1ccc(C)c(S(=O)(=O)N/N=C\c2c([O-])ccc3ccccc32)c1 ZINC000013736799 220091899 /nfs/dbraw/zinc/09/18/99/220091899.db2.gz GMTLSJBJYVWHLD-NDENLUEZSA-N -1 3 354.431 3.475 50 30 FGEAHM C=CCc1cccc(/C=N/n2cnc3c4ccc(OC)cc4[nH]c3c2=O)c1[O-] ZINC000002396947 493808329 /nfs/dbraw/zinc/80/83/29/493808329.db2.gz IJGGONZQQLPUMH-FOKLQQMPSA-N -1 3 374.400 3.203 50 30 FGEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000003947128 493860760 /nfs/dbraw/zinc/86/07/60/493860760.db2.gz HYOCFGXXBGCOJV-KEBDBYFISA-N -1 3 369.812 3.152 50 30 FGEAHM CCCc1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2[O-])cc1 ZINC000032575579 493997116 /nfs/dbraw/zinc/99/71/16/493997116.db2.gz IVEASXOKWNDPTL-WQRHYEAKSA-N -1 3 352.843 3.311 50 30 FGEAHM C=CCc1cc(-c2nccn2-c2cccc(N3C(=O)CNC3=O)c2)ccc1[O-] ZINC000077534936 494106692 /nfs/dbraw/zinc/10/66/92/494106692.db2.gz RIYSDNSTYCELID-UHFFFAOYSA-N -1 3 374.400 3.030 50 30 FGEAHM Cc1ccc(N=Cc2cc(Cl)ccc2[O-])cc1S(=O)(=O)N(C)C ZINC000254393514 497348078 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356.309 3.223 50 30 FGEAHM CN(C)c1ccc(C=Nn2c(=S)[n-]nc2COc2ccccc2)cc1 ZINC000001299117 219393391 /nfs/dbraw/zinc/39/33/91/219393391.db2.gz YBNHLMOGQQZCNK-XDHOZWIPSA-N -1 3 353.451 3.094 50 30 FGEAHM CC(C)OC(=S)N=C([N-]S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000012731722 220022084 /nfs/dbraw/zinc/02/20/84/220022084.db2.gz HESYKZWPMFSFJU-UHFFFAOYSA-N -1 3 362.476 3.122 50 30 FGEAHM CC1(C)CC(=O)C2=C(C1)Nc1[n-]c(=S)nc(N)c1[C@H]2c1ccncc1 ZINC000100930410 222258414 /nfs/dbraw/zinc/25/84/14/222258414.db2.gz IYLLONGAHOTWRB-LBPRGKRZSA-N -1 3 353.451 3.317 50 30 FGEAHM Cc1sc([N-]C(=S)NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C ZINC000004704002 493889319 /nfs/dbraw/zinc/88/93/19/493889319.db2.gz USILPQGLEPLCDB-UHFFFAOYSA-N -1 3 359.432 3.092 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(N2CCCC2)c1 ZINC000047192036 494652101 /nfs/dbraw/zinc/65/21/01/494652101.db2.gz MJOVAQRBEQQJPX-UHFFFAOYSA-N -1 3 364.449 3.035 50 30 FGEAHM CC(=O)c1cn(CC(=O)Nc2n[n-]c([C@@H]3CCCO3)n2)c2ccccc12 ZINC000095475766 494978807 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N#Cc1c([N-]C(=S)NC(=O)c2ccccc2)sc2c1C1CCN2CC1 ZINC000585655908 571320827 /nfs/dbraw/zinc/32/08/27/571320827.db2.gz NVXZOPPHMOURKX-UHFFFAOYSA-N -1 3 368.487 3.444 50 30 FGEAHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccc(Br)cc1 ZINC000001142417 219378831 /nfs/dbraw/zinc/37/88/31/219378831.db2.gz LTYMJYRLZRWMEN-UHFFFAOYSA-N -1 3 360.236 3.448 50 30 FGEAHM C=CCn1c(CN(C)Cc2ccccc2[O-])nnc1SC[C@@H]1CCCO1 ZINC000014998455 220140565 /nfs/dbraw/zinc/14/05/65/220140565.db2.gz IJGTVLACDSRKHS-INIZCTEOSA-N -1 3 374.510 3.073 50 30 FGEAHM Cc1cc(C)c(S(=O)(=O)N/N=C/c2cc(Cl)ccc2[O-])c(C)c1 ZINC000017073118 220202708 /nfs/dbraw/zinc/20/27/08/220202708.db2.gz OTGNZLOSLQSINE-GIJQJNRQSA-N -1 3 352.843 3.283 50 30 FGEAHM O=C(Nc1nnc(-c2ccccn2)[n-]1)c1ccc(N2CCCCC2=O)cc1 ZINC000053525418 136124839 /nfs/dbraw/zinc/12/48/39/136124839.db2.gz HKOVOHHZFUORLR-UHFFFAOYSA-N -1 3 362.393 3.020 50 30 FGEAHM O=C(Nc1nc(-c2ccccn2)n[n-]1)c1ccc(N2CCCCC2=O)cc1 ZINC000053525418 136124840 /nfs/dbraw/zinc/12/48/40/136124840.db2.gz HKOVOHHZFUORLR-UHFFFAOYSA-N -1 3 362.393 3.020 50 30 FGEAHM O=C(Nc1n[n-]c(-c2ccccn2)n1)c1ccc(N2CCCCC2=O)cc1 ZINC000053525418 136124841 /nfs/dbraw/zinc/12/48/41/136124841.db2.gz HKOVOHHZFUORLR-UHFFFAOYSA-N -1 3 362.393 3.020 50 30 FGEAHM C=C(C)C(=O)OCCOC(=O)N=C([O-])Nc1cc(Cl)cc(Cl)c1 ZINC000002172444 493802389 /nfs/dbraw/zinc/80/23/89/493802389.db2.gz RNJJIPICOGBVPX-UHFFFAOYSA-N -1 3 361.181 3.371 50 30 FGEAHM C=C(C)C(=O)OCCOC([O-])=NC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000002172444 493802393 /nfs/dbraw/zinc/80/23/93/493802393.db2.gz RNJJIPICOGBVPX-UHFFFAOYSA-N -1 3 361.181 3.371 50 30 FGEAHM C=C(C)C(=O)OCCOC(=O)[N-]C(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000002172444 493802394 /nfs/dbraw/zinc/80/23/94/493802394.db2.gz RNJJIPICOGBVPX-UHFFFAOYSA-N -1 3 361.181 3.371 50 30 FGEAHM O=C1[N-]/C(=N/c2ccccn2)S[C@@H]1Cc1ccc(Br)cc1 ZINC000004030058 493862463 /nfs/dbraw/zinc/86/24/63/493862463.db2.gz RKUZWACLXFMWTJ-GFCCVEGCSA-N -1 3 362.252 3.306 50 30 FGEAHM CCOC(=O)C(=N[N-]c1c(Cl)cccc1Cl)c1csc(N)n1 ZINC000004300704 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30 FGEAHM C/C(=N/NS(=O)(=O)c1ccc(F)cc1)c1ccc2ccccc2c1[O-] ZINC000017073922 220203357 /nfs/dbraw/zinc/20/33/57/220203357.db2.gz LMTSKTQGPHEOKP-NDENLUEZSA-N -1 3 358.394 3.387 50 30 FGEAHM COc1cccc([C@H]2c3ccc([O-])cc3Oc3nc(N)c(C#N)c(N)c32)c1 ZINC000085409121 494122947 /nfs/dbraw/zinc/12/29/47/494122947.db2.gz NFCGSWHBXIUDTL-INIZCTEOSA-N -1 3 360.373 3.118 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000040089715 494130891 /nfs/dbraw/zinc/13/08/91/494130891.db2.gz OTPIXRYRQCXFCK-VVFCZOMOSA-N -1 3 357.498 3.373 50 30 FGEAHM C=CC[C@@]1(C(=O)[O-])CCCN(Cc2cnc(NCc3ccccc3)nc2)C1 ZINC000092020286 519108772 /nfs/dbraw/zinc/10/87/72/519108772.db2.gz FTXVDMGMWPDFJK-OAQYLSRUSA-N -1 3 366.465 3.332 50 30 FGEAHM CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C(\C)c2c([O-])cccc2O)cc1 ZINC000017074592 522429313 /nfs/dbraw/zinc/42/93/13/522429313.db2.gz AXGIKPGMHPYQNP-MCMJHOFTSA-N -1 3 362.451 3.314 50 30 FGEAHM Cc1nnc(=O)[n-]c1NN=Cc1ccc(OCc2ccccc2Cl)cc1 ZINC000004749828 526322952 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368.345 3.092 50 30 FGEAHM COc1cc(-c2c3c(C)nn(-c4ccccc4)c3[nH]c(=O)c2C#N)ccc1[O-] ZINC000008579520 494097507 /nfs/dbraw/zinc/09/75/07/494097507.db2.gz YMXCONZIDIDWFJ-UHFFFAOYSA-N -1 3 372.384 3.275 50 30 FGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000064085669 494104037 /nfs/dbraw/zinc/10/40/37/494104037.db2.gz OTPIXRYRQCXFCK-ACWOFJMJSA-N -1 3 357.498 3.373 50 30 FGEAHM CC(=O)[N-][C@@H](N1CCCCC1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000038141299 494111903 /nfs/dbraw/zinc/11/19/03/494111903.db2.gz FHLMWTNXCBZALF-VIFPVBQESA-N -1 3 356.257 3.106 50 30 FGEAHM COc1ccccc1[C@H]1c2ccc([O-])cc2Oc2nc(N)c(C#N)c(N)c21 ZINC000085409138 494123005 /nfs/dbraw/zinc/12/30/05/494123005.db2.gz GBYHKHUNRNLAFY-INIZCTEOSA-N -1 3 360.373 3.118 50 30 FGEAHM CCN(Cc1c(C)ccc(I)c1[O-])C[C@H](C)C#N ZINC000095464153 494978087 /nfs/dbraw/zinc/97/80/87/494978087.db2.gz AXIKVQRLLBZBLA-SNVBAGLBSA-N -1 3 358.223 3.287 50 30 FGEAHM COCCn1cc(CC(=O)Nc2n[n-]c([C@@H]3CCCO3)n2)c2ccccc21 ZINC000095479732 494979392 /nfs/dbraw/zinc/97/93/92/494979392.db2.gz DMFZIOJKKZECKX-INIZCTEOSA-N -1 3 369.425 3.088 50 30 FGEAHM CC(C)(C)c1ncc(C=CC([O-])=C(C#N)C(=O)Nc2ccccn2)s1 ZINC000606441534 507405333 /nfs/dbraw/zinc/40/53/33/507405333.db2.gz NYAAMHOYEVQTAR-MEJMFZKBSA-N -1 3 354.435 3.196 50 30 FGEAHM