smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC[N@H+](CC(=O)[O-])Cc1cc(Br)cc(Br)c1O ZINC000840997837 955586994 /nfs/dbraw/zinc/58/69/94/955586994.db2.gz WUBBKIHOUKPRQV-UHFFFAOYSA-N 0 2 381.064 3.214 20 10 GGCDLN CCC[N@@H+](CC(=O)[O-])Cc1cc(Br)cc(Br)c1O ZINC000840997837 955587003 /nfs/dbraw/zinc/58/70/03/955587003.db2.gz WUBBKIHOUKPRQV-UHFFFAOYSA-N 0 2 381.064 3.214 20 10 GGCDLN C[C@@H](C[N@H+](C)Cc1cc(Br)cc(Br)c1O)C(=O)[O-] ZINC000840999415 955587717 /nfs/dbraw/zinc/58/77/17/955587717.db2.gz VSTMJPOAJNBRSN-ZETCQYMHSA-N 0 2 381.064 3.070 20 10 GGCDLN C[C@@H](C[N@@H+](C)Cc1cc(Br)cc(Br)c1O)C(=O)[O-] ZINC000840999415 955587725 /nfs/dbraw/zinc/58/77/25/955587725.db2.gz VSTMJPOAJNBRSN-ZETCQYMHSA-N 0 2 381.064 3.070 20 10 GGCDLN CC(C)OC[C@@H](C(=O)[O-])[N@H+](C)Cc1cc(Cl)cc(Br)c1O ZINC001591711187 975592361 /nfs/dbraw/zinc/59/23/61/975592361.db2.gz IVDAHLAXQZAHSE-LBPRGKRZSA-N 0 2 380.666 3.118 20 10 GGCDLN CC(C)OC[C@@H](C(=O)[O-])[N@@H+](C)Cc1cc(Cl)cc(Br)c1O ZINC001591711187 975592376 /nfs/dbraw/zinc/59/23/76/975592376.db2.gz IVDAHLAXQZAHSE-LBPRGKRZSA-N 0 2 380.666 3.118 20 10 GGCDLN CC(=O)c1cc(Cl)cc(C[N@H+]2C[C@H](C(F)(F)F)C[C@H](C(=O)[O-])C2)c1O ZINC001589267601 985948105 /nfs/dbraw/zinc/94/81/05/985948105.db2.gz FTKYEFOPKFYLPY-WDEREUQCSA-N 0 2 379.762 3.333 20 10 GGCDLN CC(=O)c1cc(Cl)cc(C[N@@H+]2C[C@H](C(F)(F)F)C[C@H](C(=O)[O-])C2)c1O ZINC001589267601 985948115 /nfs/dbraw/zinc/94/81/15/985948115.db2.gz FTKYEFOPKFYLPY-WDEREUQCSA-N 0 2 379.762 3.333 20 10 GGCDLN CC(=O)c1cc(Cl)cc(C[N@@H+]2CCOc3ccccc3[C@@H]2C(=O)[O-])c1O ZINC001589268575 985955298 /nfs/dbraw/zinc/95/52/98/985955298.db2.gz VQJIALLJPDPVFQ-QGZVFWFLSA-N 0 2 375.808 3.269 20 10 GGCDLN CC(=O)c1cc(Cl)cc(C[N@H+]2CCOc3ccccc3[C@@H]2C(=O)[O-])c1O ZINC001589268575 985955311 /nfs/dbraw/zinc/95/53/11/985955311.db2.gz VQJIALLJPDPVFQ-QGZVFWFLSA-N 0 2 375.808 3.269 20 10 GGCDLN C[C@H]1CN(c2ccc(C(=O)[O-])cc2)CC[N@@H+]1Cc1cc(F)c(N(C)C)cc1F ZINC001594567527 986363020 /nfs/dbraw/zinc/36/30/20/986363020.db2.gz FPLPPQJBXARRFD-AWEZNQCLSA-N 0 2 389.446 3.440 20 10 GGCDLN C[C@H]1CN(c2ccc(C(=O)[O-])cc2)CC[N@H+]1Cc1cc(F)c(N(C)C)cc1F ZINC001594567527 986363030 /nfs/dbraw/zinc/36/30/30/986363030.db2.gz FPLPPQJBXARRFD-AWEZNQCLSA-N 0 2 389.446 3.440 20 10 GGCDLN COc1ccc(N2CC[NH+](Cc3cc(C(=O)[O-])c(C(C)C)[nH]3)CC2)c(OC)c1 ZINC001599585807 993611694 /nfs/dbraw/zinc/61/16/94/993611694.db2.gz HZGNXTLXQWWBKS-UHFFFAOYSA-N 0 2 387.480 3.176 20 10 GGCDLN COc1c(O)c(C[N@@H+]2CCc3[nH]c4ccc(C(=O)[O-])cc4c3C2)ccc1[N+](=O)[O-] ZINC001599344864 997985776 /nfs/dbraw/zinc/98/57/76/997985776.db2.gz ABXLKXDOYDHILB-UHFFFAOYSA-N 0 2 397.387 3.047 20 10 GGCDLN COc1c(O)c(C[N@H+]2CCc3[nH]c4ccc(C(=O)[O-])cc4c3C2)ccc1[N+](=O)[O-] ZINC001599344864 997985790 /nfs/dbraw/zinc/98/57/90/997985790.db2.gz ABXLKXDOYDHILB-UHFFFAOYSA-N 0 2 397.387 3.047 20 10 GGCDLN O=C([O-])[C@@H](Cc1ccc(OC(F)(F)F)cc1)[NH2+]Cc1ccc(F)c(F)c1O ZINC001601660875 1126225067 /nfs/dbraw/zinc/22/50/67/1126225067.db2.gz ZITJELGHWJIOAV-CYBMUJFWSA-N 0 2 391.292 3.355 20 10 GGCDLN O=S(=O)(Nc1ccccc1OCC(F)(F)F)c1cccc2nsnc21 ZINC000019103315 564302563 /nfs/dbraw/zinc/30/25/63/564302563.db2.gz QGDYILXNCWZFCH-UHFFFAOYSA-N 0 2 389.380 3.433 20 10 GGCDLN COc1ccc(-c2nc(NS(=O)(=O)c3ncn(C)c3Cl)sc2C)cc1 ZINC000130694939 564689600 /nfs/dbraw/zinc/68/96/00/564689600.db2.gz SPXZFXWNWMIYKS-UHFFFAOYSA-N 0 2 398.897 3.315 20 10 GGCDLN CN(CC(C)(C)C)C(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000267517983 565120396 /nfs/dbraw/zinc/12/03/96/565120396.db2.gz ODDPMCFMQQHXBA-UHFFFAOYSA-N 0 2 382.507 3.373 20 10 GGCDLN Cc1nc(C)c(-c2csc(NS(=O)(=O)c3cn4c(n3)CCCC4)n2)s1 ZINC000371647579 565203436 /nfs/dbraw/zinc/20/34/36/565203436.db2.gz STEWYWOWDLVGAK-UHFFFAOYSA-N 0 2 395.535 3.217 20 10 GGCDLN CC(C)[C@H](C)N(C)C(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000271208998 565242364 /nfs/dbraw/zinc/24/23/64/565242364.db2.gz LDKWEWCZFMWDHI-LBPRGKRZSA-N 0 2 382.507 3.371 20 10 GGCDLN CC(C)[C@@H](C)N(C)C(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000271208997 565242767 /nfs/dbraw/zinc/24/27/67/565242767.db2.gz LDKWEWCZFMWDHI-GFCCVEGCSA-N 0 2 382.507 3.371 20 10 GGCDLN Cc1cc(O)c(C(C)C)cc1NS(=O)(=O)c1cn(C)nc1C(F)(F)F ZINC000295724475 565283986 /nfs/dbraw/zinc/28/39/86/565283986.db2.gz HFUIBGYHSOUINH-UHFFFAOYSA-N 0 2 377.388 3.377 20 10 GGCDLN C[C@@H]1[C@@H](C)CCN1C(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000175269544 565689104 /nfs/dbraw/zinc/68/91/04/565689104.db2.gz HYPHCUFSCHBCOQ-NWDGAFQWSA-N 0 2 380.491 3.125 20 10 GGCDLN CCC1(C)CN(C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)C1 ZINC000291076305 566204176 /nfs/dbraw/zinc/20/41/76/566204176.db2.gz NOWRQASZLIRLAM-UHFFFAOYSA-N 0 2 380.491 3.127 20 10 GGCDLN CN(C)c1ccc2c(c1)OCCN2C(=O)c1cc(F)cc(Br)c1O ZINC000436887486 567462641 /nfs/dbraw/zinc/46/26/41/567462641.db2.gz KLAFNLIYOFMMPR-UHFFFAOYSA-N 0 2 395.228 3.399 20 10 GGCDLN COc1cc(OC)c(OC)cc1C[N@H+](CC(=O)[O-])Cc1cc(Cl)ccc1O ZINC000833728324 604637289 /nfs/dbraw/zinc/63/72/89/604637289.db2.gz BQPVYUZGYBWZPJ-UHFFFAOYSA-N 0 2 395.839 3.158 20 10 GGCDLN COc1cc(OC)c(OC)cc1C[N@@H+](CC(=O)[O-])Cc1cc(Cl)ccc1O ZINC000833728324 604637291 /nfs/dbraw/zinc/63/72/91/604637291.db2.gz BQPVYUZGYBWZPJ-UHFFFAOYSA-N 0 2 395.839 3.158 20 10 GGCDLN O=C1CCc2cc(S(=O)(=O)Nc3nc(-c4ccccc4)cs3)ccc2N1 ZINC000007373224 1398663908 /nfs/dbraw/zinc/66/39/08/1398663908.db2.gz VXWHFRMLAZKDON-UHFFFAOYSA-N 0 2 385.470 3.496 20 10 GGCDLN CC(=O)Nc1ccc(-c2csc(NS(=O)(=O)c3c(C)noc3C)n2)cc1 ZINC000007408993 1398669764 /nfs/dbraw/zinc/66/97/64/1398669764.db2.gz WYTNZJISNJEHKG-UHFFFAOYSA-N 0 2 392.462 3.174 20 10 GGCDLN O=S(=O)(Nc1cccc(Oc2cnccn2)c1)c1cccc2nsnc21 ZINC000024576261 1399645117 /nfs/dbraw/zinc/64/51/17/1399645117.db2.gz UUTWVNRUKKRXIO-UHFFFAOYSA-N 0 2 385.430 3.074 20 10 GGCDLN CC(C)NC(=O)Nc1ccccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000047383576 1404822494 /nfs/dbraw/zinc/82/24/94/1404822494.db2.gz PCOZAPVXZQMWAV-UHFFFAOYSA-N 0 2 391.478 3.022 20 10 GGCDLN O=C1c2ccccc2N[C@@H](c2cc([N+](=O)[O-])ccc2O)N1Cc1cccnc1 ZINC000057771058 1407712634 /nfs/dbraw/zinc/71/26/34/1407712634.db2.gz ROGDAWMTODHKTO-LJQANCHMSA-N 0 2 376.372 3.462 20 10 GGCDLN CCCS(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1 ZINC000063849104 1408427329 /nfs/dbraw/zinc/42/73/29/1408427329.db2.gz YKRXEQFDUOSQDX-UHFFFAOYSA-N 0 2 394.927 3.354 20 10 GGCDLN COC(=O)c1cccc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)c1C ZINC000066737557 1408897548 /nfs/dbraw/zinc/89/75/48/1408897548.db2.gz MJTHHFVPUIAGLA-UHFFFAOYSA-N 0 2 378.431 3.299 20 10 GGCDLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2nc(-c3ccco3)cs2)c1 ZINC000067874909 1409247871 /nfs/dbraw/zinc/24/78/71/1409247871.db2.gz SQABNRFUOASGQA-UHFFFAOYSA-N 0 2 382.394 3.130 20 10 GGCDLN O=C(c1cccc(O)c1)N1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1 ZINC000092937704 1410211206 /nfs/dbraw/zinc/21/12/06/1410211206.db2.gz GCLDRGLUYIZYHR-UHFFFAOYSA-N 0 2 381.259 3.363 20 10 GGCDLN O=[N+]([O-])c1cc(Cl)cc(C[NH+]2CCN(Cc3ccc(Cl)nc3)CC2)c1[O-] ZINC000093512648 1410249466 /nfs/dbraw/zinc/24/94/66/1410249466.db2.gz KKJJJIMZANYJJB-UHFFFAOYSA-N 0 2 397.262 3.320 20 10 GGCDLN COc1ccc(N2CC(=O)C(C(=O)NCc3ccc(N4CCCC4)cc3)=N2)cc1 ZINC000177057422 1428571743 /nfs/dbraw/zinc/57/17/43/1428571743.db2.gz YCRBRHOABFVOSU-UHFFFAOYSA-N 0 2 392.459 3.117 20 10 GGCDLN O=[N+]([O-])c1cc(S(=O)(=O)Nc2nc3c(s2)COc2ccccc2-3)cs1 ZINC000119967861 1413635986 /nfs/dbraw/zinc/63/59/86/1413635986.db2.gz GJNDPODYQXTKPR-UHFFFAOYSA-N 0 2 395.443 3.473 20 10 GGCDLN CC(C)(C)NS(=O)(=O)Cc1cccc(NCc2cc([N+](=O)[O-])ccc2O)c1 ZINC000123129806 1414648775 /nfs/dbraw/zinc/64/87/75/1414648775.db2.gz RQORVZAUDOKAQQ-UHFFFAOYSA-N 0 2 393.465 3.130 20 10 GGCDLN CC(C)[NH+]1CCN(c2cccc(NC(=O)c3cccc(-c4nnc[nH]4)c3)c2)CC1 ZINC000123194070 1414665266 /nfs/dbraw/zinc/66/52/66/1414665266.db2.gz DIUVTZWQXIIUJU-UHFFFAOYSA-N 0 2 390.491 3.254 20 10 GGCDLN Cc1noc(C)c1S(=O)(=O)Nc1nc(-c2ccc3c(c2)CCO3)cs1 ZINC000125964410 1415324561 /nfs/dbraw/zinc/32/45/61/1415324561.db2.gz JGTSVPBDQQPDDS-UHFFFAOYSA-N 0 2 377.447 3.151 20 10 GGCDLN COc1ccc(F)cc1-c1csc(NS(=O)(=O)c2c(C)noc2C)n1 ZINC000127800138 1415852810 /nfs/dbraw/zinc/85/28/10/1415852810.db2.gz GXWMBAKEGXJCGQ-UHFFFAOYSA-N 0 2 383.426 3.363 20 10 GGCDLN COCCOc1ccc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)cc1 ZINC000127808045 1415854805 /nfs/dbraw/zinc/85/48/05/1415854805.db2.gz ANSSXXNQIOJMOC-UHFFFAOYSA-N 0 2 380.447 3.229 20 10 GGCDLN CC(=O)c1cc(Cl)cc(CN(C)Cc2nc(=O)c3sccc3[nH]2)c1O ZINC000131636885 1416588241 /nfs/dbraw/zinc/58/82/41/1416588241.db2.gz AHUYJWIDXKGUDS-UHFFFAOYSA-N 0 2 377.853 3.178 20 10 GGCDLN CN1C(=O)c2cc(Br)ccc2N[C@@H]1c1cc([N+](=O)[O-])ccc1O ZINC000135081295 1417171194 /nfs/dbraw/zinc/17/11/94/1417171194.db2.gz AFJNIOPOFDIVDA-AWEZNQCLSA-N 0 2 378.182 3.259 20 10 GGCDLN Cc1nc(CN2CC[NH+](Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])CC2)cs1 ZINC000179876336 1429620287 /nfs/dbraw/zinc/62/02/87/1429620287.db2.gz IZFIKPHXPBCASJ-UHFFFAOYSA-N 0 2 382.873 3.037 20 10 GGCDLN O=S(=O)(Nc1cccc(OCc2cscn2)c1)c1cccc2nonc21 ZINC000162994203 1424920498 /nfs/dbraw/zinc/92/04/98/1424920498.db2.gz ISMZAUIYSGRCAR-UHFFFAOYSA-N 0 2 388.430 3.059 20 10 GGCDLN CC(C)c1noc(-c2ccc(NS(=O)(=O)c3cccc4nonc43)cc2)n1 ZINC000163031875 1424926619 /nfs/dbraw/zinc/92/66/19/1424926619.db2.gz KGCPPNVSGJSMNO-UHFFFAOYSA-N 0 2 385.405 3.197 20 10 GGCDLN COC(=O)c1cc(S(=O)(=O)Nc2nc(-c3cccc(F)c3)cs2)c(C)o1 ZINC000163169769 1424952534 /nfs/dbraw/zinc/95/25/34/1424952534.db2.gz SYPXVGBDNAWUIM-UHFFFAOYSA-N 0 2 396.421 3.438 20 10 GGCDLN COC(=O)c1cc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)ccc1C ZINC000174323926 1427101628 /nfs/dbraw/zinc/10/16/28/1427101628.db2.gz GTLILTAVNWMCJE-UHFFFAOYSA-N 0 2 378.431 3.299 20 10 GGCDLN CCN(Cc1ccc(N(C)C)cc1)C(=O)C1=NN(c2ccc(F)cc2)CC1=O ZINC000176266383 1428207458 /nfs/dbraw/zinc/20/74/58/1428207458.db2.gz WRSTYDXRCWFKPW-UHFFFAOYSA-N 0 2 382.439 3.445 20 10 GGCDLN COc1ccc(O)c([C@H](C)NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1 ZINC000180330388 1429837654 /nfs/dbraw/zinc/83/76/54/1429837654.db2.gz RWPBYURYMRDHHA-LURJTMIESA-N 0 2 397.321 3.136 20 10 GGCDLN COC(=O)c1cc(-c2csc(NS(=O)(=O)c3cccc(C)c3F)n2)c[nH]1 ZINC000181036747 1430180661 /nfs/dbraw/zinc/18/06/61/1430180661.db2.gz ITGQIAFTAJBTAT-UHFFFAOYSA-N 0 2 395.437 3.173 20 10 GGCDLN Cc1nn(CC(C)C)c(C)c1S(=O)(=O)Nc1nc(-c2cccnc2)cs1 ZINC000182528633 1430483825 /nfs/dbraw/zinc/48/38/25/1430483825.db2.gz YTGRUYOEXFWOEW-UHFFFAOYSA-N 0 2 391.522 3.475 20 10 GGCDLN CC(=O)Nc1sc(NS(=O)(=O)c2cccc(C#N)c2)nc1-c1ccccc1 ZINC000186668401 1431486425 /nfs/dbraw/zinc/48/64/25/1431486425.db2.gz VUIXPKGMNXVKOL-UHFFFAOYSA-N 0 2 398.469 3.441 20 10 GGCDLN CC(=O)Nc1sc(NS(=O)(=O)c2c(C)noc2C)nc1-c1ccccc1 ZINC000186668812 1431486672 /nfs/dbraw/zinc/48/66/72/1431486672.db2.gz JYSYZSJKNMQVMQ-UHFFFAOYSA-N 0 2 392.462 3.174 20 10 GGCDLN Cc1ccc(-c2csc(NS(=O)(=O)c3cnn(CC(F)F)c3)n2)cc1 ZINC000187999845 1431834953 /nfs/dbraw/zinc/83/49/53/1431834953.db2.gz OVTMVMZVRGXNGZ-UHFFFAOYSA-N 0 2 384.433 3.381 20 10 GGCDLN O=[N+]([O-])c1c(F)cccc1S(=O)(=O)Nc1nc(-c2cccnc2)cs1 ZINC000194336655 1433163562 /nfs/dbraw/zinc/16/35/62/1433163562.db2.gz NKMLKOJKUMUCIM-UHFFFAOYSA-N 0 2 380.382 3.053 20 10 GGCDLN C[C@@H](Nc1ccc(N2CCCS2(=O)=O)cc1)c1cc([N+](=O)[O-])ccc1O ZINC000273535878 1434995280 /nfs/dbraw/zinc/99/52/80/1434995280.db2.gz XHXZTVHDXNFHIB-GFCCVEGCSA-N 0 2 377.422 3.013 20 10 GGCDLN COc1c(O)c(CN(C)[C@@H](C)c2ccc([S@@](C)=O)cc2)ccc1[N+](=O)[O-] ZINC000278314543 1435379008 /nfs/dbraw/zinc/37/90/08/1435379008.db2.gz XELPRHIYBLYVGF-GWQKEKGPSA-N 0 2 378.450 3.239 20 10 GGCDLN COC(=O)c1ccc(O)c([C@@H](C)[NH2+][C@@H](C)c2nc(-c3cc(C)ccn3)n[nH]2)c1 ZINC000279424935 1435497759 /nfs/dbraw/zinc/49/77/59/1435497759.db2.gz GFBQKJPXGLQKBH-OLZOCXBDSA-N 0 2 381.436 3.079 20 10 GGCDLN COC(=O)c1ccc([O-])c([C@@H](C)[NH2+][C@@H](C)c2nc(-c3cc(C)ccn3)n[nH]2)c1 ZINC000279424935 1435497760 /nfs/dbraw/zinc/49/77/60/1435497760.db2.gz GFBQKJPXGLQKBH-OLZOCXBDSA-N 0 2 381.436 3.079 20 10 GGCDLN 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Cc1cc(C(=O)C[N@H+](CC(=O)[O-])C2CCOCC2)c(C)n1-c1cccc(C)c1 ZINC000832961299 601596354 /nfs/dbraw/zinc/59/63/54/601596354.db2.gz SMWGGIKLLPNTLI-UHFFFAOYSA-N 0 2 384.476 3.151 20 10 GGCDLN Cc1cc(C(=O)C[N@@H+](CC(=O)[O-])C2CCOCC2)c(C)n1-c1cccc(C)c1 ZINC000832961299 601596356 /nfs/dbraw/zinc/59/63/56/601596356.db2.gz SMWGGIKLLPNTLI-UHFFFAOYSA-N 0 2 384.476 3.151 20 10 GGCDLN Cc1nn(C)c(C)c1S(=O)(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000007708889 1398733539 /nfs/dbraw/zinc/73/35/39/1398733539.db2.gz OSYUTBHAOWMNPF-UHFFFAOYSA-N 0 2 384.433 3.239 20 10 GGCDLN CCS(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1C ZINC000055668516 1407049594 /nfs/dbraw/zinc/04/95/94/1407049594.db2.gz OIJCQEIRTCAJPB-UHFFFAOYSA-N 0 2 394.927 3.272 20 10 GGCDLN CC[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000057121411 1407524888 /nfs/dbraw/zinc/52/48/88/1407524888.db2.gz MWTQMRVKPLAQOS-LLVKDONJSA-N 0 2 390.490 3.020 20 10 GGCDLN COc1ccc(-c2nc(NS(=O)(=O)c3c(C)nn(C)c3C)sc2C)cc1 ZINC000176327799 1428247470 /nfs/dbraw/zinc/24/74/70/1428247470.db2.gz YSIDPPXTMROVHM-UHFFFAOYSA-N 0 2 392.506 3.278 20 10 GGCDLN COC(=O)c1cc(-c2csc(NS(=O)(=O)c3ccc(F)cc3F)n2)c[nH]1 ZINC000066250923 1408796454 /nfs/dbraw/zinc/79/64/54/1408796454.db2.gz WXLGGPAJAYQGSC-UHFFFAOYSA-N 0 2 399.400 3.004 20 10 GGCDLN COC(=O)c1cc(-c2csc(NS(=O)(=O)c3cccc(Cl)c3)n2)c[nH]1 ZINC000066250931 1408796658 /nfs/dbraw/zinc/79/66/58/1408796658.db2.gz APLYSXGDGSZTST-UHFFFAOYSA-N 0 2 397.865 3.379 20 10 GGCDLN COC(=O)c1cc(-c2csc(NS(=O)(=O)c3ccc(C)cc3)n2)c[nH]1 ZINC000066250922 1408796687 /nfs/dbraw/zinc/79/66/87/1408796687.db2.gz WDKDCXRFXWKNEE-UHFFFAOYSA-N 0 2 377.447 3.034 20 10 GGCDLN C[C@@H](c1cccnc1)[NH+]1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC1 ZINC000093413259 1410243971 /nfs/dbraw/zinc/24/39/71/1410243971.db2.gz DAVAEUMGMHFMGK-ZDUSSCGKSA-N 0 2 376.844 3.228 20 10 GGCDLN C[C@@H](c1cccnc1)N1CC[NH+](Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC1 ZINC000093413259 1410243976 /nfs/dbraw/zinc/24/39/76/1410243976.db2.gz DAVAEUMGMHFMGK-ZDUSSCGKSA-N 0 2 376.844 3.228 20 10 GGCDLN CC(C)(C)C(=O)N1CC[NH+](Cc2c(O)ccc(C(=O)c3ccccc3)c2[O-])CC1 ZINC000102885000 1410803825 /nfs/dbraw/zinc/80/38/25/1410803825.db2.gz APMRTSYOSNXKNL-UHFFFAOYSA-N 0 2 396.487 3.019 20 10 GGCDLN CC(=O)N1CCc2ccc(S(=O)(=O)Nc3nc(-c4ccco4)cs3)cc21 ZINC000115927519 1412816730 /nfs/dbraw/zinc/81/67/30/1412816730.db2.gz SEWQERQUYJNOSS-UHFFFAOYSA-N 0 2 389.458 3.113 20 10 GGCDLN Cc1noc(C)c1S(=O)(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)c(C)s1 ZINC000119874701 1413601110 /nfs/dbraw/zinc/60/11/10/1413601110.db2.gz KFMVYXDSLTZEEV-UHFFFAOYSA-N 0 2 394.434 3.432 20 10 GGCDLN O=C(NCc1ccc(N2CCOCC2)c(F)c1)c1cc(F)cc(Cl)c1O ZINC000121082657 1414000576 /nfs/dbraw/zinc/00/05/76/1414000576.db2.gz RQEINMSOIWZHQS-UHFFFAOYSA-N 0 2 382.794 3.090 20 10 GGCDLN CN(C)C(=O)c1cccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)c1 ZINC000125664377 1415249003 /nfs/dbraw/zinc/24/90/03/1415249003.db2.gz RYBULUNXJOYEFD-UHFFFAOYSA-N 0 2 387.486 3.313 20 10 GGCDLN Cc1cccc([N+](=O)[O-])c1S(=O)(=O)Nc1nc(-c2cccnc2)cs1 ZINC000126177465 1415377936 /nfs/dbraw/zinc/37/79/36/1415377936.db2.gz XMHOIFXHUOKQBW-UHFFFAOYSA-N 0 2 376.419 3.223 20 10 GGCDLN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1nc(-c2ccco2)cs1 ZINC000127804580 1415853737 /nfs/dbraw/zinc/85/37/37/1415853737.db2.gz UDNYNVISXIJINQ-UHFFFAOYSA-N 0 2 381.391 3.121 20 10 GGCDLN O=C1CCc2cc(S(=O)(=O)Nc3nc(-c4ccco4)cs3)ccc2N1 ZINC000127811460 1415855467 /nfs/dbraw/zinc/85/54/67/1415855467.db2.gz OIYYMJAWSULJDQ-UHFFFAOYSA-N 0 2 375.431 3.089 20 10 GGCDLN CCOC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)cc1 ZINC000127816931 1415856639 /nfs/dbraw/zinc/85/66/39/1415856639.db2.gz ADSIXLDYZXVVTL-UHFFFAOYSA-N 0 2 378.431 3.381 20 10 GGCDLN CN(C)c1ccc(NS(=O)(=O)c2cccc3nonc32)c(C(F)(F)F)c1 ZINC000129239776 1416177514 /nfs/dbraw/zinc/17/75/14/1416177514.db2.gz FYNVABDHIRJFGG-UHFFFAOYSA-N 0 2 386.355 3.108 20 10 GGCDLN CC(=O)Nc1cc(S(=O)(=O)Nc2nc(-c3cccnc3)cs2)ccc1C ZINC000132183980 1416713527 /nfs/dbraw/zinc/71/35/27/1416713527.db2.gz LOKBZKPWOBFJRP-UHFFFAOYSA-N 0 2 388.474 3.273 20 10 GGCDLN CN1C(=O)c2cc(Br)ccc2N[C@H]1c1cc([N+](=O)[O-])ccc1O ZINC000135081282 1417171095 /nfs/dbraw/zinc/17/10/95/1417171095.db2.gz AFJNIOPOFDIVDA-CQSZACIVSA-N 0 2 378.182 3.259 20 10 GGCDLN O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1cnn(C2CCOCC2)c1 ZINC000137172835 1417372569 /nfs/dbraw/zinc/37/25/69/1417372569.db2.gz VYJIMFURHWDULK-UHFFFAOYSA-N 0 2 390.490 3.159 20 10 GGCDLN Cc1ccc(-c2csc(NS(=O)(=O)c3cnn([C@@H]4CCOC4)c3)n2)cc1 ZINC000155907130 1423588629 /nfs/dbraw/zinc/58/86/29/1423588629.db2.gz JYLFPJNGVAYEGD-CQSZACIVSA-N 0 2 390.490 3.077 20 10 GGCDLN O=C(Nc1cccc(NS(=O)(=O)c2cccc3nonc32)c1)c1ccccc1 ZINC000162009662 1424808370 /nfs/dbraw/zinc/80/83/70/1424808370.db2.gz LLHIECGIFXWFBK-UHFFFAOYSA-N 0 2 394.412 3.276 20 10 GGCDLN Cc1ccc(NC(=O)C(C)(C)C)cc1NS(=O)(=O)c1cccc2nonc21 ZINC000163553271 1425016378 /nfs/dbraw/zinc/01/63/78/1425016378.db2.gz DANRLIUIYUXBCX-UHFFFAOYSA-N 0 2 388.449 3.317 20 10 GGCDLN CC(=O)NCc1ccc(-c2csc(NS(=O)(=O)c3cccs3)n2)cc1 ZINC000170551168 1425264286 /nfs/dbraw/zinc/26/42/86/1425264286.db2.gz YFYYGUFWTNHRGL-UHFFFAOYSA-N 0 2 393.515 3.309 20 10 GGCDLN CCN(Cc1ccc(N(C)C)cc1)C(=O)C1=NN(c2ccc(OC)cc2)CC1=O ZINC000180713822 1429995485 /nfs/dbraw/zinc/99/54/85/1429995485.db2.gz IRCNYWVMBFZFSS-UHFFFAOYSA-N 0 2 394.475 3.315 20 10 GGCDLN CCc1ccccc1S(=O)(=O)Nc1nc(-c2c[nH]c(C(=O)OC)c2)cs1 ZINC000188011894 1431836306 /nfs/dbraw/zinc/83/63/06/1431836306.db2.gz XQONLYGJURSQFF-UHFFFAOYSA-N 0 2 391.474 3.288 20 10 GGCDLN Cc1cc(-c2csc(NS(=O)(=O)c3cnn(CC(F)F)c3)n2)c(C)o1 ZINC000188017112 1431836896 /nfs/dbraw/zinc/83/68/96/1431836896.db2.gz ITPAOLIEVDQKLJ-UHFFFAOYSA-N 0 2 388.421 3.282 20 10 GGCDLN COCCOc1ccc(F)cc1S(=O)(=O)Nc1nc(-c2ccco2)cs1 ZINC000190980368 1432542456 /nfs/dbraw/zinc/54/24/56/1432542456.db2.gz NNSTVVUCCVNGHQ-UHFFFAOYSA-N 0 2 398.437 3.368 20 10 GGCDLN COC(=O)c1scc(C)c1S(=O)(=O)Nc1nc(-c2ccco2)cs1 ZINC000191090478 1432565481 /nfs/dbraw/zinc/56/54/81/1432565481.db2.gz UGDCRJVDYWBJEA-UHFFFAOYSA-N 0 2 384.460 3.360 20 10 GGCDLN COc1ccc(S(=O)(=O)Nc2nc(-c3ccco3)cs2)cc1[N+](=O)[O-] ZINC000193887783 1433078552 /nfs/dbraw/zinc/07/85/52/1433078552.db2.gz VQDGHDWKNLDCKJ-UHFFFAOYSA-N 0 2 381.391 3.121 20 10 GGCDLN CN(C)C(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)cc1 ZINC000194786446 1433232031 /nfs/dbraw/zinc/23/20/31/1433232031.db2.gz FEIYBDBSUFROHN-UHFFFAOYSA-N 0 2 387.486 3.313 20 10 GGCDLN COc1ccc(S(=O)(=O)Nc2nc(-c3sc(C)nc3C)cs2)cn1 ZINC000194788947 1433232453 /nfs/dbraw/zinc/23/24/53/1433232453.db2.gz TXFVIMKDYYJUAD-UHFFFAOYSA-N 0 2 382.492 3.088 20 10 GGCDLN COCCN1C(=O)CCc2cc(N[C@@H](C)c3cc([N+](=O)[O-])ccc3O)ccc21 ZINC000275144514 1435118836 /nfs/dbraw/zinc/11/88/36/1435118836.db2.gz SUPZDBSISOGGJO-ZDUSSCGKSA-N 0 2 385.420 3.399 20 10 GGCDLN COc1c(O)c(CN(C)[C@@H](C)c2ccc([S@](C)=O)cc2)ccc1[N+](=O)[O-] ZINC000278314548 1435379122 /nfs/dbraw/zinc/37/91/22/1435379122.db2.gz XELPRHIYBLYVGF-QDXKXIGTSA-N 0 2 378.450 3.239 20 10 GGCDLN COC(=O)c1ccc(O)c([C@@H](C)[NH2+][C@H](C)c2nc(-c3cc(C)ccn3)n[nH]2)c1 ZINC000279424932 1435497785 /nfs/dbraw/zinc/49/77/85/1435497785.db2.gz GFBQKJPXGLQKBH-CHWSQXEVSA-N 0 2 381.436 3.079 20 10 GGCDLN COC(=O)c1ccc([O-])c([C@@H](C)[NH2+][C@H](C)c2nc(-c3cc(C)ccn3)n[nH]2)c1 ZINC000279424932 1435497786 /nfs/dbraw/zinc/49/77/86/1435497786.db2.gz GFBQKJPXGLQKBH-CHWSQXEVSA-N 0 2 381.436 3.079 20 10 GGCDLN CC(C)[C@@H](C[NH2+]Cc1cc(Br)cc(Br)c1O)C(=O)[O-] ZINC000848640024 955774570 /nfs/dbraw/zinc/77/45/70/955774570.db2.gz MMOHCJIYTRTNNG-SNVBAGLBSA-N 0 2 395.091 3.364 20 10 GGCDLN CCOC(=O)C[N@H+](Cc1ccccc1O)Cc1ccnc2c(C(=O)[O-])cccc12 ZINC001596622013 984596975 /nfs/dbraw/zinc/59/69/75/984596975.db2.gz FGIANPKSLQDXBI-UHFFFAOYSA-N 0 2 394.427 3.204 20 10 GGCDLN CCOC(=O)C[N@@H+](Cc1ccccc1O)Cc1ccnc2c(C(=O)[O-])cccc12 ZINC001596622013 984596978 /nfs/dbraw/zinc/59/69/78/984596978.db2.gz FGIANPKSLQDXBI-UHFFFAOYSA-N 0 2 394.427 3.204 20 10 GGCDLN C[C@@H]1C[N@H+](Cc2cc(Br)cc(Br)c2O)C[C@H]1C(=O)[O-] ZINC001599865595 989249149 /nfs/dbraw/zinc/24/91/49/989249149.db2.gz BPJGQDJGUASHGD-GMSGAONNSA-N 0 2 393.075 3.070 20 10 GGCDLN C[C@@H]1C[N@@H+](Cc2cc(Br)cc(Br)c2O)C[C@H]1C(=O)[O-] ZINC001599865595 989249163 /nfs/dbraw/zinc/24/91/63/989249163.db2.gz BPJGQDJGUASHGD-GMSGAONNSA-N 0 2 393.075 3.070 20 10 GGCDLN COc1ccccc1[C@@H]([NH2+][C@@H](C)c1cc(C(=O)[O-])ccc1O)c1nccn1C ZINC001599700359 991208431 /nfs/dbraw/zinc/20/84/31/991208431.db2.gz QCVQGFLNRYJWHF-ORAYPTAESA-N 0 2 381.432 3.273 20 10 GGCDLN COCOc1ccc(OC)cc1C[N@H+](CC(=O)[O-])Cc1cc(Cl)ccc1O ZINC001599277968 996841333 /nfs/dbraw/zinc/84/13/33/996841333.db2.gz SRFYZTLNCOSSCC-UHFFFAOYSA-N 0 2 395.839 3.124 20 10 GGCDLN COCOc1ccc(OC)cc1C[N@@H+](CC(=O)[O-])Cc1cc(Cl)ccc1O ZINC001599277968 996841349 /nfs/dbraw/zinc/84/13/49/996841349.db2.gz SRFYZTLNCOSSCC-UHFFFAOYSA-N 0 2 395.839 3.124 20 10 GGCDLN COC(=O)c1cc(C[N@H+](CC(=O)[O-])Cc2cc(Cl)ccc2O)[nH]c1C(C)C ZINC001598930154 997733877 /nfs/dbraw/zinc/73/38/77/997733877.db2.gz XWDPREGJUNKCMX-UHFFFAOYSA-N 0 2 394.855 3.371 20 10 GGCDLN COC(=O)c1cc(C[N@@H+](CC(=O)[O-])Cc2cc(Cl)ccc2O)[nH]c1C(C)C ZINC001598930154 997733887 /nfs/dbraw/zinc/73/38/87/997733887.db2.gz XWDPREGJUNKCMX-UHFFFAOYSA-N 0 2 394.855 3.371 20 10 GGCDLN CCCC(=O)Nc1cccc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000055638750 564627670 /nfs/dbraw/zinc/62/76/70/564627670.db2.gz ASJVEYPSFPAMSR-UHFFFAOYSA-N 0 2 376.463 3.231 20 10 GGCDLN CC(=O)Nc1c(C)ccc(NS(=O)(=O)c2cccc3nsnc32)c1C ZINC000055674395 564629518 /nfs/dbraw/zinc/62/95/18/564629518.db2.gz VRCFYRGFCPHPAM-UHFFFAOYSA-N 0 2 376.463 3.067 20 10 GGCDLN CC(=O)Nc1ccc(Cl)cc1NS(=O)(=O)c1cccc2nsnc21 ZINC000058495284 564684016 /nfs/dbraw/zinc/68/40/16/564684016.db2.gz AYRMTGMARHMRAY-UHFFFAOYSA-N 0 2 382.854 3.104 20 10 GGCDLN CC(=O)Nc1cc(NS(=O)(=O)c2cccc3nsnc32)ccc1Cl ZINC000063444001 564717592 /nfs/dbraw/zinc/71/75/92/564717592.db2.gz LUDCIHNASCQZQT-UHFFFAOYSA-N 0 2 382.854 3.104 20 10 GGCDLN 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GGCDLN O=S(=O)(Nc1nc(-c2ccccc2F)cs1)c1ccc2c(c1)OCO2 ZINC000180142718 1429757720 /nfs/dbraw/zinc/75/77/20/1429757720.db2.gz CSKKNIRXLJPRQO-UHFFFAOYSA-N 0 2 378.406 3.479 20 10 GGCDLN COC(=O)c1cc(S(=O)(=O)Nc2nc(-c3ccccc3)cs2)c(C)o1 ZINC000163166372 1424952228 /nfs/dbraw/zinc/95/22/28/1424952228.db2.gz OGUOFIXLNLWNLP-UHFFFAOYSA-N 0 2 378.431 3.299 20 10 GGCDLN O=C1OCc2ccc(S(=O)(=O)Nc3nc(-c4ccccc4F)cs3)cc21 ZINC000171155780 1425513332 /nfs/dbraw/zinc/51/33/32/1425513332.db2.gz QHWATGCYSIRZQV-UHFFFAOYSA-N 0 2 390.417 3.420 20 10 GGCDLN COC(=O)c1cc(S(=O)(=O)Nc2nc(-c3ccc(C)s3)cs2)cn1C ZINC000174323744 1427101715 /nfs/dbraw/zinc/10/17/15/1427101715.db2.gz SVNQMHYROQMODV-UHFFFAOYSA-N 0 2 397.503 3.106 20 10 GGCDLN COC(=O)c1cc(S(=O)(=O)Nc2nc(-c3ccc(C)cc3)cs2)cn1C ZINC000174323569 1427101814 /nfs/dbraw/zinc/10/18/14/1427101814.db2.gz AMPBQOQLHYPOST-UHFFFAOYSA-N 0 2 391.474 3.044 20 10 GGCDLN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N(C)Cc2ccc(N(C)C)cc2)=N1 ZINC000176264912 1428206405 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