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(CC1N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N2C1=O)NCc1ccc2c(c1)OCO2 ZINC000002968574 552241531 /nfs/dbraw/zinc/24/15/31/552241531.db2.gz JDPYGOQKLGPTMB-NRFANRHFSA-N 0 3 543.561 3.922 50 5 KHBAHN O=C(CC1N=C2c3ccccc3N=C(SCc3cccc([N+](=O)[O-])c3)N2C1=O)NCc1ccc2c(c1)OCO2 ZINC000002968576 552241486 /nfs/dbraw/zinc/24/14/86/552241486.db2.gz JDPYGOQKLGPTMB-OAQYLSRUSA-N 0 3 543.561 3.922 50 5 KHBAHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(O)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000013777427 553490215 /nfs/dbraw/zinc/49/02/15/553490215.db2.gz PHDVXTXVVOLFOG-KMDXXIMOSA-N 0 3 505.483 3.759 50 5 KHBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000017888273 553600200 /nfs/dbraw/zinc/60/02/00/553600200.db2.gz KKFMYAGUTRVVBW-AKFKNWHVSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000018037046 553601913 /nfs/dbraw/zinc/60/19/13/553601913.db2.gz AETUJMQRCWKNQR-LGVFNWMJSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018059817 553602503 /nfs/dbraw/zinc/60/25/03/553602503.db2.gz SFPMNOAHAFYWHT-SMIHKQSGSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000018059820 553602456 /nfs/dbraw/zinc/60/24/56/553602456.db2.gz SFPMNOAHAFYWHT-VXNXHJTFSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000018066603 553603032 /nfs/dbraw/zinc/60/30/32/553603032.db2.gz AUPKVTVKRJZIBP-SMIHKQSGSA-N 0 3 505.483 3.672 50 5 KHBAHN CCOC(=O)c1ccc(-n2c(CN3CCN(C(CC)CC)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000020155222 553598868 /nfs/dbraw/zinc/59/88/68/553598868.db2.gz XTJAHJAFRXAQHP-UHFFFAOYSA-N 0 3 507.591 3.777 50 5 KHBAHN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)NCCN3CCCC3)cnn2-c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020576045 553675805 /nfs/dbraw/zinc/67/58/05/553675805.db2.gz XVYPPFSLQCHVFE-UHFFFAOYSA-N 0 3 512.611 3.721 50 5 KHBAHN COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCCc2ccc(OC)c(OC)c2)cc(OC)c1 ZINC000029749973 553853185 /nfs/dbraw/zinc/85/31/85/553853185.db2.gz FCESRGQWIVOZLI-UHFFFAOYSA-N 0 3 538.557 3.652 50 5 KHBAHN O=C(CCN1CCc2sccc2[C@H]1c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034830016 554013997 /nfs/dbraw/zinc/01/39/97/554013997.db2.gz VAMQIFGMUDTWMI-AREMUKBSSA-N 0 3 504.612 3.979 50 5 KHBAHN O=C(CCN1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034830017 554014013 /nfs/dbraw/zinc/01/40/13/554014013.db2.gz VAMQIFGMUDTWMI-SANMLTNESA-N 0 3 504.612 3.979 50 5 KHBAHN O=C(CCN1CCc2sccc2[C@H]1c1ccccc1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034830018 554014049 /nfs/dbraw/zinc/01/40/49/554014049.db2.gz PWDIQZFQHHWGHY-AREMUKBSSA-N 0 3 504.612 3.979 50 5 KHBAHN O=C(CCN1CCc2sccc2[C@@H]1c1ccccc1)N1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000034830019 554014099 /nfs/dbraw/zinc/01/40/99/554014099.db2.gz PWDIQZFQHHWGHY-SANMLTNESA-N 0 3 504.612 3.979 50 5 KHBAHN CN(C)CCN(Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000034921479 554031653 /nfs/dbraw/zinc/03/16/53/554031653.db2.gz DJDMXJNEGOKLIU-UHFFFAOYSA-N 0 3 501.536 3.706 50 5 KHBAHN Cn1c(CCN2CCN(c3ccccc3)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000057264349 554353382 /nfs/dbraw/zinc/35/33/82/554353382.db2.gz FLKRTIYHSOQYAA-UHFFFAOYSA-N 0 3 514.586 3.864 50 5 KHBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101127499 554646098 /nfs/dbraw/zinc/64/60/98/554646098.db2.gz UYWITWSRZWNZHO-ZLNRFVROSA-N 0 3 520.454 3.571 50 5 KHBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000101127503 554646095 /nfs/dbraw/zinc/64/60/95/554646095.db2.gz UYWITWSRZWNZHO-ZRBLBEILSA-N 0 3 520.454 3.571 50 5 KHBAHN COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000101149722 554657007 /nfs/dbraw/zinc/65/70/07/554657007.db2.gz AUPKVTVKRJZIBP-VXNXHJTFSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000101191293 554670583 /nfs/dbraw/zinc/67/05/83/554670583.db2.gz KKFMYAGUTRVVBW-ZDXQCDESSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000101213827 554680484 /nfs/dbraw/zinc/68/04/84/554680484.db2.gz AETUJMQRCWKNQR-IMSXRSKXSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000101220434 554686366 /nfs/dbraw/zinc/68/63/66/554686366.db2.gz CCOCLNLUAJFZQB-LGVFNWMJSA-N 0 3 550.480 3.580 50 5 KHBAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000101220439 554686371 /nfs/dbraw/zinc/68/63/71/554686371.db2.gz CCOCLNLUAJFZQB-IMSXRSKXSA-N 0 3 550.480 3.580 50 5 KHBAHN O=C(CCCn1c(=O)c2ccccc2n(Cc2cccc([N+](=O)[O-])c2)c1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000101329890 554730608 /nfs/dbraw/zinc/73/06/08/554730608.db2.gz IMYATXIEUODZIQ-UHFFFAOYSA-N 0 3 555.635 3.681 50 5 KHBAHN COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCCc2ccc(OC)c(OC)c2)c(OC)c1 ZINC000101349571 554738091 /nfs/dbraw/zinc/73/80/91/554738091.db2.gz UIWXWBCVKJTUMW-UHFFFAOYSA-N 0 3 538.557 3.652 50 5 KHBAHN CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCCc2ccc(OC)c(OC)c2)cc1 ZINC000101349578 554738064 /nfs/dbraw/zinc/73/80/64/554738064.db2.gz CSZVVXFILHQBSK-UHFFFAOYSA-N 0 3 550.568 3.812 50 5 KHBAHN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CNCCN3CCOCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000102091277 554877796 /nfs/dbraw/zinc/87/77/96/554877796.db2.gz ZLHLCPMXCYGBMC-SFHVURJKSA-N 0 3 543.690 3.920 50 5 KHBAHN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CNCCN3CCOCC3)c2C(=O)Nc2cccc([N+](=O)[O-])c2)C1 ZINC000102091282 554877823 /nfs/dbraw/zinc/87/78/23/554877823.db2.gz ZLHLCPMXCYGBMC-GOSISDBHSA-N 0 3 543.690 3.920 50 5 KHBAHN CCN1CCN(CCCNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000102132473 554886681 /nfs/dbraw/zinc/88/66/81/554886681.db2.gz PVGJFNSKVFMORX-UHFFFAOYSA-N 0 3 569.707 3.652 50 5 KHBAHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 ZINC000102753166 555045496 /nfs/dbraw/zinc/04/54/96/555045496.db2.gz PHDVXTXVVOLFOG-TZRRMPRUSA-N 0 3 505.483 3.759 50 5 KHBAHN COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000102753252 555045413 /nfs/dbraw/zinc/04/54/13/555045413.db2.gz AUPKVTVKRJZIBP-WXFUMESZSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccccc4OC)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102758666 555050705 /nfs/dbraw/zinc/05/07/05/555050705.db2.gz SFPMNOAHAFYWHT-WXFUMESZSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000102758784 555050723 /nfs/dbraw/zinc/05/07/23/555050723.db2.gz CKHLVHHWCKKMNB-KMDXXIMOSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000102758785 555050671 /nfs/dbraw/zinc/05/06/71/555050671.db2.gz CKHLVHHWCKKMNB-TZRRMPRUSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000102760266 555052219 /nfs/dbraw/zinc/05/22/19/555052219.db2.gz KKFMYAGUTRVVBW-CQOQZXRMSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000102762544 555053347 /nfs/dbraw/zinc/05/33/47/555053347.db2.gz AETUJMQRCWKNQR-YZUZCNPQSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c(OC)c1OC ZINC000102762552 555053461 /nfs/dbraw/zinc/05/34/61/555053461.db2.gz AETUJMQRCWKNQR-PQNGQFLHSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)c1 ZINC000102762748 555053423 /nfs/dbraw/zinc/05/34/23/555053423.db2.gz IYPKSYLBKIZAPC-RBZQAINGSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)c1 ZINC000102762750 555053306 /nfs/dbraw/zinc/05/33/06/555053306.db2.gz IYPKSYLBKIZAPC-WXFUMESZSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc(OC)c1OC ZINC000137590770 571450507 /nfs/dbraw/zinc/45/05/07/571450507.db2.gz KKFMYAGUTRVVBW-WMTXJRDZSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccccc2)cc(OC)c1OC ZINC000137590770 571450505 /nfs/dbraw/zinc/45/05/05/571450505.db2.gz KKFMYAGUTRVVBW-WMTXJRDZSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)c1 ZINC000137924042 571450807 /nfs/dbraw/zinc/45/08/07/571450807.db2.gz IYPKSYLBKIZAPC-KMDXXIMOSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000217347796 571600922 /nfs/dbraw/zinc/60/09/22/571600922.db2.gz UYWITWSRZWNZHO-DNVJHFABSA-N 0 3 520.454 3.571 50 5 KHBAHN COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000217448719 571601664 /nfs/dbraw/zinc/60/16/64/571601664.db2.gz CCOCLNLUAJFZQB-PQNGQFLHSA-N 0 3 550.480 3.580 50 5 KHBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4OC)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000227067232 572148857 /nfs/dbraw/zinc/14/88/57/572148857.db2.gz SFPMNOAHAFYWHT-RBZQAINGSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c(OC)c1OC ZINC000227083665 572149901 /nfs/dbraw/zinc/14/99/01/572149901.db2.gz CCOCLNLUAJFZQB-YZUZCNPQSA-N 0 3 550.480 3.580 50 5 KHBAHN COc1cc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1OC ZINC000227231529 572151032 /nfs/dbraw/zinc/15/10/32/572151032.db2.gz AUPKVTVKRJZIBP-RBZQAINGSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000227240780 572152440 /nfs/dbraw/zinc/15/24/40/572152440.db2.gz UYWITWSRZWNZHO-YTFSRNRJSA-N 0 3 520.454 3.571 50 5 KHBAHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(O)c(OC)c4)[C@@H]3C2=O)cc1 ZINC000229932425 572170930 /nfs/dbraw/zinc/17/09/30/572170930.db2.gz PHDVXTXVVOLFOG-RBZQAINGSA-N 0 3 505.483 3.759 50 5 KHBAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000229934135 572171282 /nfs/dbraw/zinc/17/12/82/572171282.db2.gz CKHLVHHWCKKMNB-RBZQAINGSA-N 0 3 505.483 3.672 50 5 KHBAHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000245245238 572217357 /nfs/dbraw/zinc/21/73/57/572217357.db2.gz CKHLVHHWCKKMNB-WXFUMESZSA-N 0 3 505.483 3.672 50 5 KHBAHN CCOc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccc(O)c(OC)c4)[C@H]3C2=O)cc1 ZINC000245246832 572219776 /nfs/dbraw/zinc/21/97/76/572219776.db2.gz PHDVXTXVVOLFOG-WXFUMESZSA-N 0 3 505.483 3.759 50 5 KHBAHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cc(OC)c(OC)cc4[N+](=O)[O-])[C@H]3C2=O)c1 ZINC000245326090 572232359 /nfs/dbraw/zinc/23/23/59/572232359.db2.gz IYPKSYLBKIZAPC-TZRRMPRUSA-N 0 3 505.483 3.672 50 5 KHBAHN