smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCC1CCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000068324574 205271733 /nfs/dbraw/zinc/27/17/33/205271733.db2.gz WYEWMJLEANBAKS-UHFFFAOYSA-N 0 2 378.519 3.859 40 0 GHABLN Cc1cccc([C@@H]2C[N@H+](Cc3ccc(-c4ccccc4C(=O)[O-])o3)CCO2)n1 ZINC000257206845 206160154 /nfs/dbraw/zinc/16/01/54/206160154.db2.gz BFCLIMVEUQAGIV-NRFANRHFSA-N 0 2 378.428 3.922 40 0 GHABLN Cc1cccc([C@@H]2C[N@@H+](Cc3ccc(-c4ccccc4C(=O)[O-])o3)CCO2)n1 ZINC000257206845 206160158 /nfs/dbraw/zinc/16/01/58/206160158.db2.gz BFCLIMVEUQAGIV-NRFANRHFSA-N 0 2 378.428 3.922 40 0 GHABLN C[C@@H]1Cc2cc(S(=O)(=O)Nc3nccs3)ccc2N1C(=O)c1ccccc1 ZINC000223269441 570454819 /nfs/dbraw/zinc/45/48/19/570454819.db2.gz JNSORBSULNTCLG-CYBMUJFWSA-N 0 2 399.497 3.535 40 0 GHABLN CCOc1ccc2nc(NS(=O)(=O)c3cc(C)ccc3OC)sc2c1 ZINC000007422624 204240992 /nfs/dbraw/zinc/24/09/92/204240992.db2.gz XZVZYZFLPRSQKM-UHFFFAOYSA-N 0 2 378.475 3.813 40 0 GHABLN CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(CCOC)CCC3)s1 ZINC000035588240 204263479 /nfs/dbraw/zinc/26/34/79/204263479.db2.gz ZTRFXCYOGPTRCO-UHFFFAOYSA-N 0 2 380.535 3.510 40 0 GHABLN COc1cc(S(=O)(=O)Nc2nc3ccc(C)cc3s2)c(OC)cc1C ZINC000072414496 205347231 /nfs/dbraw/zinc/34/72/31/205347231.db2.gz CQVUPOFZMDIHSJ-UHFFFAOYSA-N 0 2 378.475 3.731 40 0 GHABLN CSc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1 ZINC000223501561 206001960 /nfs/dbraw/zinc/00/19/60/206001960.db2.gz MDNIRADIGHYBFF-UHFFFAOYSA-N 0 2 375.566 3.809 40 0 GHABLN COc1ccc(F)cc1S(=O)(=O)Nc1nnc(-c2ccc(Cl)cc2)s1 ZINC000225263096 206041658 /nfs/dbraw/zinc/04/16/58/206041658.db2.gz UMJZBCUVYMZIRB-UHFFFAOYSA-N 0 2 399.856 3.807 40 0 GHABLN O=S(=O)(Cc1ccccc1)Nc1nnc(SCc2ccccc2)s1 ZINC000225384466 206046195 /nfs/dbraw/zinc/04/61/95/206046195.db2.gz LNDIGTWLKCKBBW-UHFFFAOYSA-N 0 2 377.516 3.772 40 0 GHABLN COc1ccc(C)cc1S(=O)(=O)Nc1cc(-c2ccc(Cl)cc2)n[nH]1 ZINC000408712915 533407276 /nfs/dbraw/zinc/40/72/76/533407276.db2.gz BELJZYWOKYUCIL-UHFFFAOYSA-N 0 2 377.853 3.848 40 0 GHABLN O=C1O[C@@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2ccccc21 ZINC000016524553 570927509 /nfs/dbraw/zinc/92/75/09/570927509.db2.gz LLXRRTYZJGQISN-CQSZACIVSA-N 0 2 386.816 3.514 40 0 GHABLN COc1ccc(Cc2cnc(NC(=O)c3cc(C(F)(F)F)n[nH]3)s2)cc1 ZINC000019555957 571003620 /nfs/dbraw/zinc/00/36/20/571003620.db2.gz RLKDSXGLNCXCQL-UHFFFAOYSA-N 0 2 382.367 3.737 40 0 GHABLN COc1ccc(-c2nnc(NS(=O)(=O)Cc3ccc(Cl)cc3)s2)cc1 ZINC000225005650 206032537 /nfs/dbraw/zinc/03/25/37/206032537.db2.gz LBRPNUGPUUFYGT-UHFFFAOYSA-N 0 2 395.893 3.809 40 0 GHABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccc(Cl)cc3s2)cc1 ZINC000028304730 206041938 /nfs/dbraw/zinc/04/19/38/206041938.db2.gz LPSYEZRHIWNVCW-UHFFFAOYSA-N 0 2 381.866 3.709 40 0 GHABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(SC)cc2)sc2c1CCC2 ZINC000408615615 528132372 /nfs/dbraw/zinc/13/23/72/528132372.db2.gz RGRANXKCWUHNNE-UHFFFAOYSA-N 0 2 397.543 3.936 40 0 GHABLN COc1cc(C(O)=CC(=O)Cc2ccc3ccccc3n2)cc(OC)c1OC ZINC000104271130 570300046 /nfs/dbraw/zinc/30/00/46/570300046.db2.gz UHIRUOFKRDDGAJ-UHFFFAOYSA-N 0 2 379.412 3.645 40 0 GHABLN Cc1ccccc1-c1cc(NS(=O)(=O)c2ccc(Br)cc2)[nH]n1 ZINC000223252272 570453159 /nfs/dbraw/zinc/45/31/59/570453159.db2.gz JHNMCDJEQJFUMC-UHFFFAOYSA-N 0 2 392.278 3.948 40 0 GHABLN COc1ccc(Br)cc1S(=O)(=O)Nc1ccccc1SC ZINC000007056696 570755838 /nfs/dbraw/zinc/75/58/38/570755838.db2.gz CWPVCNSPEIIQHS-UHFFFAOYSA-N 0 2 388.308 3.980 40 0 GHABLN Cc1ccc(-c2nnc(SCC(=O)Nc3cccc(Cl)c3)[nH]c2=O)cc1 ZINC000016777040 570909753 /nfs/dbraw/zinc/90/97/53/570909753.db2.gz FJGPZLPAGIHTDN-UHFFFAOYSA-N 0 2 386.864 3.937 40 0 GHABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000408628782 231089123 /nfs/dbraw/zinc/08/91/23/231089123.db2.gz XNNKOCGCUVFGST-UHFFFAOYSA-N 0 2 399.255 3.597 40 0 GHABLN Cc1ccc(-n2c(O)c3sc4nc(-c5ccccc5)ccc4c(N)c-3c2=O)cc1 ZINC000261526545 206184946 /nfs/dbraw/zinc/18/49/46/206184946.db2.gz AIAPRASCPAAGGL-HXUWFJFHSA-N 0 2 399.475 3.775 40 0 GHABLN Cc1ccc(-n2c(O)c3sc4nc(CC(C)C)ccc4c(N)c-3c2=O)c(C)c1 ZINC000261526619 206184322 /nfs/dbraw/zinc/18/43/22/206184322.db2.gz FBHFYPCIZZWJQU-IBGZPJMESA-N 0 2 393.512 3.614 40 0 GHABLN Cc1ccc(-n2c(O)c3sc4nc(CC(C)C)ccc4c(N)c-3c2=O)c(C)c1 ZINC000261526620 206184523 /nfs/dbraw/zinc/18/45/23/206184523.db2.gz FBHFYPCIZZWJQU-LJQANCHMSA-N 0 2 393.512 3.614 40 0 GHABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1cc(C)ccc1C)CCCC2 ZINC000223715204 570481161 /nfs/dbraw/zinc/48/11/61/570481161.db2.gz PGBYXBQUNFAAFG-UHFFFAOYSA-N 0 2 379.503 3.831 40 0 GHABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1F ZINC000152702295 570664737 /nfs/dbraw/zinc/66/47/37/570664737.db2.gz KICVBGDYLFLQML-UHFFFAOYSA-N 0 2 399.856 3.807 40 0 GHABLN COc1cccc2c(C)nc(Nc3nc(C)c4c(n3)CC(C)(C)CC4=O)nc12 ZINC000006759259 570750575 /nfs/dbraw/zinc/75/05/75/570750575.db2.gz NCUZSVIOHKQIDW-UHFFFAOYSA-N 0 2 377.448 3.944 40 0 GHABLN O=C(NCc1ccc(F)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015789971 570904802 /nfs/dbraw/zinc/90/48/02/570904802.db2.gz FVCMQBCZVORNBP-UHFFFAOYSA-N 0 2 390.461 3.618 40 0 GHABLN Cc1cccc(NC(=O)CSc2nnc(Cc3ccccc3)c(=O)[nH]2)c1C ZINC000016777144 570909743 /nfs/dbraw/zinc/90/97/43/570909743.db2.gz LFLDOQVJYDYYCF-UHFFFAOYSA-N 0 2 380.473 3.516 40 0 GHABLN CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)[O-])c[nH+]2)C[C@@H]1c1ccccc1 ZINC000006732252 204196509 /nfs/dbraw/zinc/19/65/09/204196509.db2.gz RVNRXUXPMXBXEX-QGZVFWFLSA-N 0 2 383.448 3.578 40 0 GHABLN CCc1cc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)ccc1OC ZINC000224925210 206030600 /nfs/dbraw/zinc/03/06/00/206030600.db2.gz DAAIEHZZDLKWJN-UHFFFAOYSA-N 0 2 387.552 3.658 40 0 GHABLN O=C([O-])[C@H]1CCc2[nH+]c(NCc3ccccc3)nc(NCc3ccccc3)c2C1 ZINC000031624017 570505020 /nfs/dbraw/zinc/50/50/20/570505020.db2.gz XMTDLARIWXOOOM-SFHVURJKSA-N 0 2 388.471 3.890 40 0 GHABLN Cc1[nH]c2nn(-c3ccc(F)cc3)c(=O)c-2c(O)c1Cc1ccc(Cl)cc1 ZINC000008021081 570764969 /nfs/dbraw/zinc/76/49/69/570764969.db2.gz WUILPFZJLXKHSJ-UHFFFAOYSA-N 0 2 383.810 3.699 40 0 GHABLN COc1ccccc1N1C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SC1=S ZINC000028976973 570908431 /nfs/dbraw/zinc/90/84/31/570908431.db2.gz LCSMSSAZMPYOKZ-OQLLNIDSSA-N 0 2 388.426 3.715 40 0 GHABLN CCCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3)C2=O)cc1OCC ZINC000006942492 856384988 /nfs/dbraw/zinc/38/49/88/856384988.db2.gz RDTZOKLJOBWQRN-GHRIWEEISA-N 0 2 394.427 3.541 40 0 GHABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc3ccccc3c1)CCC2 ZINC000040945494 570270719 /nfs/dbraw/zinc/27/07/19/570270719.db2.gz AKFDUURILJMYNF-UHFFFAOYSA-N 0 2 387.482 3.977 40 0 GHABLN Cc1cccc(CNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000031107435 570502790 /nfs/dbraw/zinc/50/27/90/570502790.db2.gz QRQIUDCXHCGKLC-UHFFFAOYSA-N 0 2 386.498 3.787 40 0 GHABLN COc1ccccc1NS(=O)(=O)c1csc(C(=O)Nc2ccccc2)c1 ZINC000006681675 570671967 /nfs/dbraw/zinc/67/19/67/570671967.db2.gz MKHCHWSIVKMZBR-UHFFFAOYSA-N 0 2 388.470 3.810 40 0 GHABLN COc1cc(C)c(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)c(C)c1 ZINC000223801334 206006168 /nfs/dbraw/zinc/00/61/68/206006168.db2.gz OTAOEMADKPLZCH-UHFFFAOYSA-N 0 2 389.502 3.940 40 0 GHABLN Cc1ccc(-n2c(O)c3sc4nc(-c5ccccc5)ccc4c(N)c-3c2=O)cc1 ZINC000261526544 206184475 /nfs/dbraw/zinc/18/44/75/206184475.db2.gz AIAPRASCPAAGGL-FQEVSTJZSA-N 0 2 399.475 3.775 40 0 GHABLN O=S(=O)(Nc1nnc(-c2ccccc2)s1)c1ccc(Br)cc1 ZINC000003024307 570326518 /nfs/dbraw/zinc/32/65/18/570326518.db2.gz BGIWNVKANRASSV-UHFFFAOYSA-N 0 2 396.291 3.768 40 0 GHABLN C[C@H]1Cc2cc(S(=O)(=O)Nc3nccs3)ccc2N1C(=O)c1ccccc1 ZINC000223269489 570454758 /nfs/dbraw/zinc/45/47/58/570454758.db2.gz JNSORBSULNTCLG-ZDUSSCGKSA-N 0 2 399.497 3.535 40 0 GHABLN CC(C)CCc1c(O)nc(SCC(=O)Nc2ccc(C(C)C)cc2)[nH]c1=O ZINC000008964388 570684151 /nfs/dbraw/zinc/68/41/51/570684151.db2.gz QPFMMNJGGJCUGH-UHFFFAOYSA-N 0 2 389.521 3.918 40 0 GHABLN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ccccc2nc1NCC(C)C ZINC000016757334 570933123 /nfs/dbraw/zinc/93/31/23/570933123.db2.gz DPLKBTYBLFTIOK-UHFFFAOYSA-N 0 2 388.468 3.946 40 0 GHABLN CCOc1cc(C)c(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1C(C)C ZINC000006630736 856382641 /nfs/dbraw/zinc/38/26/41/856382641.db2.gz ALFUTUQKHSFPDE-WOJGMQOQSA-N 0 2 393.443 3.579 40 0 GHABLN Cc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(C)n1C1CCCCC1 ZINC000006961455 856388136 /nfs/dbraw/zinc/38/81/36/856388136.db2.gz AZRJTLZGHYRSTG-XDHOZWIPSA-N 0 2 392.459 3.672 40 0 GHABLN O=C(Oc1ccc(Cl)cc1)c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 ZINC000004544933 204052550 /nfs/dbraw/zinc/05/25/50/204052550.db2.gz JPKVJNSOXIOVQU-FTUNRGFVSA-N 0 2 393.826 3.871 40 0 GHABLN Cc1cccc(C(C)(C)C)c1NC(=O)C[C@@H]1C(=O)Nc2ccccc2[S@@]1=O ZINC000005811848 204153063 /nfs/dbraw/zinc/15/30/63/204153063.db2.gz NGHGZADNERPURJ-XGCWNURASA-N 0 2 384.501 3.750 40 0 GHABLN Cc1cccc(C(C)(C)C)c1NC(=O)CC1=S(O)c2ccccc2NC1=O ZINC000005811848 204153068 /nfs/dbraw/zinc/15/30/68/204153068.db2.gz NGHGZADNERPURJ-XGCWNURASA-N 0 2 384.501 3.750 40 0 GHABLN CCOc1ccc2nc(NS(=O)(=O)c3ccc(OC)c(C)c3)sc2c1 ZINC000072414476 205346685 /nfs/dbraw/zinc/34/66/85/205346685.db2.gz AOLXNMBEJRDJAC-UHFFFAOYSA-N 0 2 378.475 3.813 40 0 GHABLN COc1cc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)ccc1OCc1c(C)cc(C)cc1C ZINC000408987289 533131790 /nfs/dbraw/zinc/13/17/90/533131790.db2.gz VYZAGEXWAULQMD-XLIONFOSSA-N 0 2 387.501 3.988 40 0 GHABLN COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)ccc1OCc1c(C)cc(C)cc1C ZINC000408987288 533132979 /nfs/dbraw/zinc/13/29/79/533132979.db2.gz VYZAGEXWAULQMD-PXNSSMCTSA-N 0 2 387.501 3.988 40 0 GHABLN Cc1ccc(C)n1NC(=O)c1cc(Br)c(O)c(Br)c1 ZINC000020131525 570941524 /nfs/dbraw/zinc/94/15/24/570941524.db2.gz DXRUDBFXISGIPQ-UHFFFAOYSA-N 0 2 388.059 3.719 40 0 GHABLN Cc1cccc(C(C)(C)C)c1NC(=O)C[C@@H]1C(=O)Nc2ccccc2[S@]1=O ZINC000005811851 204152610 /nfs/dbraw/zinc/15/26/10/204152610.db2.gz NGHGZADNERPURJ-CRYYWNKWSA-N 0 2 384.501 3.750 40 0 GHABLN Cc1cccc(C(C)(C)C)c1NC(=O)CC1=S(O)c2ccccc2NC1=O ZINC000005811851 204152613 /nfs/dbraw/zinc/15/26/13/204152613.db2.gz NGHGZADNERPURJ-CRYYWNKWSA-N 0 2 384.501 3.750 40 0 GHABLN COc1cccc(CC(=O)N2CCC[C@H]2c2cccc(Nc3nncs3)n2)c1 ZINC000072375248 205337205 /nfs/dbraw/zinc/33/72/05/205337205.db2.gz YNAMJIYYSVCJNN-KRWDZBQOSA-N 0 2 395.488 3.592 40 0 GHABLN COc1ccc(C)cc1S(=O)(=O)Nc1cnc(Oc2ccccc2F)nc1 ZINC000224287527 206017407 /nfs/dbraw/zinc/01/74/07/206017407.db2.gz QUEFFDMBLRZQAZ-UHFFFAOYSA-N 0 2 389.408 3.526 40 0 GHABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1C ZINC000224366982 206020167 /nfs/dbraw/zinc/02/01/67/206020167.db2.gz VKMJLHNUTMYRHT-UHFFFAOYSA-N 0 2 395.893 3.976 40 0 GHABLN Cc1nn(COc2cccc(F)c2)c(C)c1NS(=O)(=O)c1cccs1 ZINC000032610190 206091497 /nfs/dbraw/zinc/09/14/97/206091497.db2.gz VNIGEWZWUAVFBP-UHFFFAOYSA-N 0 2 381.454 3.538 40 0 GHABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1nnc(-c2ccc(C)cc2)s1 ZINC000222962777 570433408 /nfs/dbraw/zinc/43/34/08/570433408.db2.gz IVTXDRQRAKEMTM-UHFFFAOYSA-N 0 2 395.893 3.976 40 0 GHABLN Cc1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)CC2)cc1 ZINC000004544726 204052300 /nfs/dbraw/zinc/05/23/00/204052300.db2.gz YNAYHSXPRXUTNL-NHYFXGKHSA-N 0 2 380.488 3.523 40 0 GHABLN C[C@@H](Oc1ccc(N2C(=O)[C@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1)C(=O)c1ccccc1 ZINC000004545022 204052562 /nfs/dbraw/zinc/05/25/62/204052562.db2.gz ITUYFYWRVXXPMH-VBFRANPASA-N 0 2 389.451 3.872 40 0 GHABLN COc1ccc(-c2nnc(NS(=O)(=O)Cc3ccccc3Cl)s2)cc1 ZINC000223077104 570441620 /nfs/dbraw/zinc/44/16/20/570441620.db2.gz AYKSAFYXIYPSCN-UHFFFAOYSA-N 0 2 395.893 3.809 40 0 GHABLN COc1ccc(-c2nnc(NS(=O)(=O)c3ccc(Cl)cc3)s2)cc1 ZINC000135986708 570471838 /nfs/dbraw/zinc/47/18/38/570471838.db2.gz FHJONJJIQDGHKS-UHFFFAOYSA-N 0 2 381.866 3.668 40 0 GHABLN O=C([O-])[C@@H]1CCc2[nH+]c(NCc3ccccc3)nc(NCc3ccccc3)c2C1 ZINC000031624015 570505071 /nfs/dbraw/zinc/50/50/71/570505071.db2.gz XMTDLARIWXOOOM-GOSISDBHSA-N 0 2 388.471 3.890 40 0 GHABLN O=C1O[C@H](c2c(=O)[nH]c(=S)n(-c3ccc(Cl)cc3)c2O)c2ccccc21 ZINC000016524555 570927368 /nfs/dbraw/zinc/92/73/68/570927368.db2.gz LLXRRTYZJGQISN-AWEZNQCLSA-N 0 2 386.816 3.514 40 0 GHABLN O=C(Oc1ccc(Cl)cc1)c1cccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 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570604593 /nfs/dbraw/zinc/60/45/93/570604593.db2.gz ZRLIZBZEQFHCGW-UHFFFAOYSA-N 0 2 387.552 3.712 40 0 GHABLN CCOc1ccc([C@H]2CCCN2C(=O)c2c[nH]c3nc(C)ccc3c2=O)cc1 ZINC000019715086 571036792 /nfs/dbraw/zinc/03/67/92/571036792.db2.gz KJHULUOYZWJXQU-LJQANCHMSA-N 0 2 377.444 3.608 40 0 GHABLN COc1cccc(Cn2cc(NS(=O)(=O)c3ccc4ccccc4c3)cn2)c1 ZINC000014234862 221305263 /nfs/dbraw/zinc/30/52/63/221305263.db2.gz WLIKVTWDTFZQIG-UHFFFAOYSA-N 0 2 393.468 3.894 40 0 GHABLN Cc1ccc2c(c1)C(C[C@H]1CN(C(=O)C3CCCC3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590547 222000373 /nfs/dbraw/zinc/00/03/73/222000373.db2.gz MGZLFAOQHJZWRI-PMACEKPBSA-N 0 2 396.531 3.860 40 0 biogenic,in-vitro GHABLN CCc1nnc(Nc2cc([C@@H]3CCCN3C(=O)C3CCCC3)nc(C)n2)s1 ZINC000072360321 222240830 /nfs/dbraw/zinc/24/08/30/222240830.db2.gz OPQGKMQKFWJIMK-HNNXBMFYSA-N 0 2 386.525 3.796 40 0 GHABLN COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(OC)c2ncccc12 ZINC000223253708 570453373 /nfs/dbraw/zinc/45/33/73/570453373.db2.gz CXUVXSZASABMJP-UHFFFAOYSA-N 0 2 378.837 3.706 40 0 GHABLN Cc1cccc(C(C)(C)C)c1NC(=O)C[C@H]1C(=O)Nc2ccccc2[S@@]1=O ZINC000005811850 570457957 /nfs/dbraw/zinc/45/79/57/570457957.db2.gz NGHGZADNERPURJ-CBZJRKILSA-N 0 2 384.501 3.750 40 0 GHABLN Cc1cccc(C(C)(C)C)c1NC(=O)CC1=S(O)c2ccccc2NC1=O ZINC000005811850 570457961 /nfs/dbraw/zinc/45/79/61/570457961.db2.gz NGHGZADNERPURJ-CBZJRKILSA-N 0 2 384.501 3.750 40 0 GHABLN COc1ccc(-c2nnc(NS(=O)(=O)c3cc(C)ccc3C)s2)cc1 ZINC000135992478 570471570 /nfs/dbraw/zinc/47/15/70/570471570.db2.gz QVBHAWPFVXHSRX-UHFFFAOYSA-N 0 2 375.475 3.631 40 0 GHABLN COc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)c(C)c1C ZINC000225494209 570579836 /nfs/dbraw/zinc/57/98/36/570579836.db2.gz GERAQYZGCAHYBA-UHFFFAOYSA-N 0 2 387.552 3.712 40 0 GHABLN Cc1nccc([C@H]2C[N@H+](Cc3ccc(-c4ccccc4C(=O)[O-])cc3)CCO2)n1 ZINC000257257953 570771623 /nfs/dbraw/zinc/77/16/23/570771623.db2.gz KRTCHZPSBBLCGH-JOCHJYFZSA-N 0 2 389.455 3.724 40 0 GHABLN Cc1nccc([C@H]2C[N@@H+](Cc3ccc(-c4ccccc4C(=O)[O-])cc3)CCO2)n1 ZINC000257257953 570771627 /nfs/dbraw/zinc/77/16/27/570771627.db2.gz KRTCHZPSBBLCGH-JOCHJYFZSA-N 0 2 389.455 3.724 40 0 GHABLN N[C@H](c1nc(-c2cc(Br)ccc2O)n[nH]1)c1ccc(Cl)cc1 ZINC000095533992 860614099 /nfs/dbraw/zinc/61/40/99/860614099.db2.gz SZGPTYOCIUKHFI-ZDUSSCGKSA-N 0 2 379.645 3.641 40 0 GHABLN COC(=O)c1ccc(F)c(S(=O)(=O)Nc2ccc(Cl)c(Cl)c2)c1 ZINC000063146532 222065915 /nfs/dbraw/zinc/06/59/15/222065915.db2.gz NVRRDVKZLZKVRE-UHFFFAOYSA-N 0 2 378.208 3.720 40 0 GHABLN O=C1N/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000409016536 231146558 /nfs/dbraw/zinc/14/65/58/231146558.db2.gz DFGOBZKEKYGHJU-VGOFMYFVSA-N 0 2 381.190 3.931 40 0 GHABLN COC(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000223648940 570476712 /nfs/dbraw/zinc/47/67/12/570476712.db2.gz JRYLKYUDPYCEQD-UHFFFAOYSA-N 0 2 390.244 3.589 40 0 GHABLN O=C([O-])CNc1nc(Nc2cc(Cl)ccc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000329056630 212094794 /nfs/dbraw/zinc/09/47/94/212094794.db2.gz VSQVWPZQRZCCRH-UHFFFAOYSA-N 0 2 389.242 3.534 40 0 GHABLN COc1ccc(S(=O)(=O)Nc2cc(-c3ccc(Cl)cc3)n[nH]2)cc1C ZINC000408713042 533071179 /nfs/dbraw/zinc/07/11/79/533071179.db2.gz HTXYNMIRQPWLPX-UHFFFAOYSA-N 0 2 377.853 3.848 40 0 GHABLN Oc1c(Cl)cc(-c2nc3cnccn3c2NC[C@H]2CCCO2)cc1Cl ZINC000012113832 221152111 /nfs/dbraw/zinc/15/21/11/221152111.db2.gz MKSNNKZSCDYMDH-LLVKDONJSA-N 0 2 379.247 4.000 40 0 GHABLN CCOc1cc(CCC(=O)N2CCCc3c(Cl)cc(Cl)c(O)c32)on1 ZINC000012290733 221174316 /nfs/dbraw/zinc/17/43/16/221174316.db2.gz XDZBXZKDEHYOJJ-UHFFFAOYSA-N 0 2 385.247 3.998 40 0 GHABLN CCOc1ccc2nc(NS(=O)(=O)c3ccc(C)cc3OC)sc2c1 ZINC000072414470 222257516 /nfs/dbraw/zinc/25/75/16/222257516.db2.gz XQPMDNAZASUCDJ-UHFFFAOYSA-N 0 2 378.475 3.813 40 0 GHABLN Cc1ccc(-c2c[nH]n3c2nc([C@H](C)n2ncc4ccccc4c2=O)cc3=O)cc1 ZINC000100223684 570269487 /nfs/dbraw/zinc/26/94/87/570269487.db2.gz IDRZDCOUOOAFDD-HNNXBMFYSA-N 0 2 397.438 3.730 40 0 GHABLN O=c1cc(-c2cccc(-c3cc(=O)n(-c4ccccc4)[nH]3)c2)[nH]n1-c1ccccc1 ZINC000003845435 570351471 /nfs/dbraw/zinc/35/14/71/570351471.db2.gz URVZVTCNADEHME-UHFFFAOYSA-N 0 2 394.434 3.969 40 0 GHABLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc2c(c1)OCO2 ZINC000006322605 570476950 /nfs/dbraw/zinc/47/69/50/570476950.db2.gz CJAJOVQFKNMCSF-UHFFFAOYSA-N 0 2 385.228 3.555 40 0 GHABLN Cc1ccnc(NS(=O)(=O)c2csc(C(=O)Nc3ccccc3C)c2)c1 ZINC000006681768 570671815 /nfs/dbraw/zinc/67/18/15/570671815.db2.gz OCCNDUBBFHKULE-UHFFFAOYSA-N 0 2 387.486 3.813 40 0 GHABLN COc1ccc(Cc2nnc(Nc3ccc(Br)cc3)[nH]c2=O)cc1 ZINC000016777053 221370888 /nfs/dbraw/zinc/37/08/88/221370888.db2.gz ODDLMARZZJAPPA-UHFFFAOYSA-N 0 2 387.237 3.683 40 0 GHABLN CC(C)c1ccc(NC(=O)CSc2nnc(-c3ccc(O)cc3)c(=O)[nH]2)cc1 ZINC000016806881 221370936 /nfs/dbraw/zinc/37/09/36/221370936.db2.gz QHHCZTLLESEHFF-UHFFFAOYSA-N 0 2 396.472 3.804 40 0 GHABLN O=C([O-])CNc1nc(Nc2cccc(Cl)c2Cl)cc(-c2ccccc2)[nH+]1 ZINC000328985291 570210760 /nfs/dbraw/zinc/21/07/60/570210760.db2.gz HSFOEUSBSKKJJR-UHFFFAOYSA-N 0 2 389.242 3.534 40 0 GHABLN O=C(NCC1=CCCCC1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000224238396 570504952 /nfs/dbraw/zinc/50/49/52/570504952.db2.gz SWVNYIVHCDVUMU-UHFFFAOYSA-N 0 2 376.503 3.779 40 0 GHABLN Cc1nc(NC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c(=O)c1Br ZINC000016249502 221359586 /nfs/dbraw/zinc/35/95/86/221359586.db2.gz ISDKQNRRQQVWNY-UHFFFAOYSA-N 0 2 391.147 3.916 40 0 GHABLN CC1(C)Cc2cc(/C=C3/C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)ccc2O1 ZINC000010298725 856414516 /nfs/dbraw/zinc/41/45/16/856414516.db2.gz MFJADMQMWANAKU-YBEGLDIGSA-N 0 2 396.830 3.720 40 0 GHABLN CCOC(=O)C1=C(O)n2nc(C)c(-c3ccccc3)c2N[C@H]1c1ccccc1 ZINC000010385243 221102217 /nfs/dbraw/zinc/10/22/17/221102217.db2.gz QAGWEFWKHKRCBD-OALUTQOASA-N 0 2 375.428 3.845 40 0 GHABLN O=S(=O)(Nc1cnn(-c2cnn(-c3ccccc3)c2)c1)c1ccc(Cl)cc1 ZINC000020530684 570265389 /nfs/dbraw/zinc/26/53/89/570265389.db2.gz MYGORYHXCUIJHF-UHFFFAOYSA-N 0 2 399.863 3.512 40 0 GHABLN O=C1C[C@H](c2cc(=O)n3[nH]cc(-c4ccccc4)c3n2)CN1Cc1ccccc1 ZINC000100775585 570277735 /nfs/dbraw/zinc/27/77/35/570277735.db2.gz BVSFNLNFXJRAID-SFHVURJKSA-N 0 2 384.439 3.618 40 0 GHABLN