smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000101074526 557224912 /nfs/dbraw/zinc/22/49/12/557224912.db2.gz MXBNLMMPMIDQOU-FKBYEOEOSA-N 0 3 429.432 3.954 40 5 IHBBHN COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000018067336 569284768 /nfs/dbraw/zinc/28/47/68/569284768.db2.gz GFEQTTSYRQKZLP-FSSWDIPSSA-N 0 3 445.431 3.655 40 5 IHBBHN CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000020634818 520479461 /nfs/dbraw/zinc/47/94/61/520479461.db2.gz SMPNETMSAOULRQ-SFHVURJKSA-N 0 3 437.452 3.732 40 5 IHBBHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101091606 557242933 /nfs/dbraw/zinc/24/29/33/557242933.db2.gz KQVZEZIPDVBIAL-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000223292402 568794197 /nfs/dbraw/zinc/79/41/97/568794197.db2.gz DHCQDKBWABVIEA-RTWAWAEBSA-N 0 3 437.525 3.784 40 5 IHBBHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000009076367 569293599 /nfs/dbraw/zinc/29/35/99/569293599.db2.gz SJZVHCSHLUOAHU-BDTNDASRSA-N 0 3 445.431 3.655 40 5 IHBBHN Cc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C1=O ZINC000101136392 557261390 /nfs/dbraw/zinc/26/13/90/557261390.db2.gz LYHURZVPPLFWJW-VSKRKVRLSA-N 0 3 429.432 3.954 40 5 IHBBHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102709079 557365305 /nfs/dbraw/zinc/36/53/05/557365305.db2.gz BTYKVKZKPFZZEW-HKBOAZHASA-N 0 3 433.395 3.785 40 5 IHBBHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000223283974 568793406 /nfs/dbraw/zinc/79/34/06/568793406.db2.gz GPUMEPDXIFYABE-LEWJYISDSA-N 0 3 437.525 3.784 40 5 IHBBHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)c1 ZINC000100985356 557209966 /nfs/dbraw/zinc/20/99/66/557209966.db2.gz FNORUDMBNCDKKE-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)c1 ZINC000101224659 557266110 /nfs/dbraw/zinc/26/61/10/557266110.db2.gz OZVWQMZSXNUHBB-FSSWDIPSSA-N 0 3 445.431 3.655 40 5 IHBBHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102733856 557371252 /nfs/dbraw/zinc/37/12/52/557371252.db2.gz MXBNLMMPMIDQOU-BHIFYINESA-N 0 3 429.432 3.954 40 5 IHBBHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000100379040 557401098 /nfs/dbraw/zinc/40/10/98/557401098.db2.gz ZGJQSPINOPAOTC-FSSWDIPSSA-N 0 3 445.431 3.655 40 5 IHBBHN Cc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000018059288 569284559 /nfs/dbraw/zinc/28/45/59/569284559.db2.gz NMDCUQHAPVTSMT-FKBYEOEOSA-N 0 3 429.432 3.954 40 5 IHBBHN CN1CCC(Oc2ccc(CNC(=O)CSCc3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000216929168 569436271 /nfs/dbraw/zinc/43/62/71/569436271.db2.gz LVPZDYABTLCJRO-UHFFFAOYSA-N 0 3 429.542 3.617 40 5 IHBBHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000013758116 556728090 /nfs/dbraw/zinc/72/80/90/556728090.db2.gz KQVZEZIPDVBIAL-FKBYEOEOSA-N 0 3 429.432 3.954 40 5 IHBBHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)c1 ZINC000013810677 556743790 /nfs/dbraw/zinc/74/37/90/556743790.db2.gz OZVWQMZSXNUHBB-FKBYEOEOSA-N 0 3 445.431 3.655 40 5 IHBBHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c1 ZINC000096786952 556842863 /nfs/dbraw/zinc/84/28/63/556842863.db2.gz SCCPQDAGFFQDBE-FKBYEOEOSA-N 0 3 445.431 3.655 40 5 IHBBHN COc1ccc(N2OC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@@H]2c2ccccc2)cc1 ZINC000013563613 556697434 /nfs/dbraw/zinc/69/74/34/556697434.db2.gz FZKPBSNVJMQEFD-BHIFYINESA-N 0 3 445.431 3.655 40 5 IHBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000101105894 557255241 /nfs/dbraw/zinc/25/52/41/557255241.db2.gz TVNKGLFFGUBVSO-ACRUOGEOSA-N 0 3 433.395 3.785 40 5 IHBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000101105891 557255319 /nfs/dbraw/zinc/25/53/19/557255319.db2.gz TVNKGLFFGUBVSO-HBMCJLEFSA-N 0 3 433.395 3.785 40 5 IHBBHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000223292510 568794160 /nfs/dbraw/zinc/79/41/60/568794160.db2.gz DHCQDKBWABVIEA-NHCUHLMSSA-N 0 3 437.525 3.784 40 5 IHBBHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccccc4)[C@@H]3C2=O)c1 ZINC000009216376 569294367 /nfs/dbraw/zinc/29/43/67/569294367.db2.gz KVWRTGLPXOMTMP-BDTNDASRSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)c1 ZINC000013688252 556711437 /nfs/dbraw/zinc/71/14/37/556711437.db2.gz FNORUDMBNCDKKE-FKBYEOEOSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1ccc([C@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102718614 557367926 /nfs/dbraw/zinc/36/79/26/557367926.db2.gz MNUHBILPENDACX-FDFHNCONSA-N 0 3 429.432 3.954 40 5 IHBBHN COc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000102734230 557371177 /nfs/dbraw/zinc/37/11/77/557371177.db2.gz GFEQTTSYRQKZLP-BHIFYINESA-N 0 3 445.431 3.655 40 5 IHBBHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102737517 557371227 /nfs/dbraw/zinc/37/12/27/557371227.db2.gz KQVZEZIPDVBIAL-BHIFYINESA-N 0 3 429.432 3.954 40 5 IHBBHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000018009837 569283768 /nfs/dbraw/zinc/28/37/68/569283768.db2.gz MOSFIMPGJSYNDM-FKBYEOEOSA-N 0 3 445.431 3.655 40 5 IHBBHN CCOC(=O)C1=C(C)N(c2ccccc2)C(=O)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1C ZINC000020634821 520479335 /nfs/dbraw/zinc/47/93/35/520479335.db2.gz SMPNETMSAOULRQ-GOSISDBHSA-N 0 3 437.452 3.732 40 5 IHBBHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000013661189 556708675 /nfs/dbraw/zinc/70/86/75/556708675.db2.gz SJZVHCSHLUOAHU-FSSWDIPSSA-N 0 3 445.431 3.655 40 5 IHBBHN O=[N+]([O-])c1ccc(Oc2cccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)c2)c([N+](=O)[O-])c1 ZINC000409340055 557067968 /nfs/dbraw/zinc/06/79/68/557067968.db2.gz PRLXIPGREWSDDQ-DAXSKMNVSA-N 0 3 441.312 3.575 40 5 IHBBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)c1 ZINC000100937085 557202335 /nfs/dbraw/zinc/20/23/35/557202335.db2.gz KKWLEQOPCNKWOY-FSSWDIPSSA-N 0 3 445.431 3.655 40 5 IHBBHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000101099160 557243574 /nfs/dbraw/zinc/24/35/74/557243574.db2.gz AYUSIIUDFYQHOF-BDTNDASRSA-N 0 3 429.432 3.954 40 5 IHBBHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)c1 ZINC000101224667 557266082 /nfs/dbraw/zinc/26/60/82/557266082.db2.gz OZVWQMZSXNUHBB-BDTNDASRSA-N 0 3 445.431 3.655 40 5 IHBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102730200 557368953 /nfs/dbraw/zinc/36/89/53/557368953.db2.gz WHVDSSFOLVXIRF-HKBOAZHASA-N 0 3 433.395 3.785 40 5 IHBBHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000223283856 568793362 /nfs/dbraw/zinc/79/33/62/568793362.db2.gz GPUMEPDXIFYABE-SFTDATJTSA-N 0 3 437.525 3.784 40 5 IHBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1 ZINC000011582394 569302612 /nfs/dbraw/zinc/30/26/12/569302612.db2.gz XFLYLUWAQGFVEE-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1ccccc1[C@H]1[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000101114866 557255982 /nfs/dbraw/zinc/25/59/82/557255982.db2.gz NMDCUQHAPVTSMT-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000223292170 568794166 /nfs/dbraw/zinc/79/41/66/568794166.db2.gz LAMCQSVPILWKAJ-RTWAWAEBSA-N 0 3 437.525 3.784 40 5 IHBBHN CC(C)(C)NC(=O)COc1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000016322865 568876930 /nfs/dbraw/zinc/87/69/30/568876930.db2.gz QWPHWNYEEPYCMY-UHFFFAOYSA-N 0 3 434.924 3.743 40 5 IHBBHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000009216025 569294430 /nfs/dbraw/zinc/29/44/30/569294430.db2.gz AYUSIIUDFYQHOF-VSKRKVRLSA-N 0 3 429.432 3.954 40 5 IHBBHN O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1ccc(OCc2ccccc2)cc1 ZINC000020154359 569336223 /nfs/dbraw/zinc/33/62/23/569336223.db2.gz ADHRWAMOEXCIPI-UHFFFAOYSA-N 0 3 432.480 3.836 40 5 IHBBHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000223292122 193963578 /nfs/dbraw/zinc/96/35/78/193963578.db2.gz LAMCQSVPILWKAJ-SFTDATJTSA-N 0 3 437.525 3.784 40 5 IHBBHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)c1 ZINC000013749788 556725492 /nfs/dbraw/zinc/72/54/92/556725492.db2.gz QCMIGTMWYPLPKM-FKBYEOEOSA-N 0 3 429.432 3.954 40 5 IHBBHN COc1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)C2ON1c1ccccc1 ZINC000101076565 557224959 /nfs/dbraw/zinc/22/49/59/557224959.db2.gz GFEQTTSYRQKZLP-FKBYEOEOSA-N 0 3 445.431 3.655 40 5 IHBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1 ZINC000006142158 568845259 /nfs/dbraw/zinc/84/52/59/568845259.db2.gz XFLYLUWAQGFVEE-BDTNDASRSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000013689538 556711473 /nfs/dbraw/zinc/71/14/73/556711473.db2.gz IOSCYWBRIHXQPY-FKBYEOEOSA-N 0 3 429.432 3.954 40 5 IHBBHN COc1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018087955 569284784 /nfs/dbraw/zinc/28/47/84/569284784.db2.gz NCUNSLYYVYSWPP-FKBYEOEOSA-N 0 3 445.431 3.655 40 5 IHBBHN Cc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C1=O ZINC000101136386 557261416 /nfs/dbraw/zinc/26/14/16/557261416.db2.gz LYHURZVPPLFWJW-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccccc4)[C@H]3C2=O)cc1 ZINC000018069362 569284698 /nfs/dbraw/zinc/28/46/98/569284698.db2.gz AYUSIIUDFYQHOF-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000020798603 520477649 /nfs/dbraw/zinc/47/76/49/520477649.db2.gz UNJBMBILCKQADY-IBGZPJMESA-N 0 3 437.452 3.732 40 5 IHBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102730193 557368975 /nfs/dbraw/zinc/36/89/75/557368975.db2.gz WHVDSSFOLVXIRF-ACRUOGEOSA-N 0 3 433.395 3.785 40 5 IHBBHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000223292452 568794205 /nfs/dbraw/zinc/79/42/05/568794205.db2.gz DHCQDKBWABVIEA-LEWJYISDSA-N 0 3 437.525 3.784 40 5 IHBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000169684204 568997825 /nfs/dbraw/zinc/99/78/25/568997825.db2.gz QMIFMAOWVCPMSZ-ACRUOGEOSA-N 0 3 433.395 3.785 40 5 IHBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000009307058 569295220 /nfs/dbraw/zinc/29/52/20/569295220.db2.gz QYGAIPNYDYKXHJ-VSKRKVRLSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000100997167 557210880 /nfs/dbraw/zinc/21/08/80/557210880.db2.gz IOSCYWBRIHXQPY-VSKRKVRLSA-N 0 3 429.432 3.954 40 5 IHBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000102761013 557385292 /nfs/dbraw/zinc/38/52/92/557385292.db2.gz LEDCWLZFYZHCKR-HKBOAZHASA-N 0 3 433.395 3.785 40 5 IHBBHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000101038503 557214822 /nfs/dbraw/zinc/21/48/22/557214822.db2.gz GHOVMVSZIPSWNX-VSKRKVRLSA-N 0 3 429.432 3.954 40 5 IHBBHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000223292219 568794136 /nfs/dbraw/zinc/79/41/36/568794136.db2.gz LAMCQSVPILWKAJ-LEWJYISDSA-N 0 3 437.525 3.784 40 5 IHBBHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000009318381 569295409 /nfs/dbraw/zinc/29/54/09/569295409.db2.gz IOSCYWBRIHXQPY-BDTNDASRSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)cc1 ZINC000100587093 556626809 /nfs/dbraw/zinc/62/68/09/556626809.db2.gz XFLYLUWAQGFVEE-VSKRKVRLSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@H](c4ccccc4)[C@H]3C2=O)c1 ZINC000101100307 557255190 /nfs/dbraw/zinc/25/51/90/557255190.db2.gz KVWRTGLPXOMTMP-VSKRKVRLSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccccc4)[C@H]3C2=O)c1 ZINC000018189250 569286810 /nfs/dbraw/zinc/28/68/10/569286810.db2.gz KVWRTGLPXOMTMP-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)c1 ZINC000009012450 569293020 /nfs/dbraw/zinc/29/30/20/569293020.db2.gz FNORUDMBNCDKKE-VSKRKVRLSA-N 0 3 429.432 3.954 40 5 IHBBHN COc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)c1 ZINC000009290746 569295079 /nfs/dbraw/zinc/29/50/79/569295079.db2.gz OZVWQMZSXNUHBB-VSKRKVRLSA-N 0 3 445.431 3.655 40 5 IHBBHN O=C(Nc1ccc(OCCN2CCCC2)cc1)C1(c2ccc([N+](=O)[O-])cc2)CCOCC1 ZINC000225563524 569404459 /nfs/dbraw/zinc/40/44/59/569404459.db2.gz ZGYGMOOTDHCYNG-UHFFFAOYSA-N 0 3 439.512 3.756 40 5 IHBBHN COc1cccc([C@H]2[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)c1 ZINC000013658399 556708256 /nfs/dbraw/zinc/70/82/56/556708256.db2.gz KKWLEQOPCNKWOY-FKBYEOEOSA-N 0 3 445.431 3.655 40 5 IHBBHN COc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000100123852 557318591 /nfs/dbraw/zinc/31/85/91/557318591.db2.gz NCUNSLYYVYSWPP-FSSWDIPSSA-N 0 3 445.431 3.655 40 5 IHBBHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C1=O ZINC000100379047 557401057 /nfs/dbraw/zinc/40/10/57/557401057.db2.gz ZGJQSPINOPAOTC-BDTNDASRSA-N 0 3 445.431 3.655 40 5 IHBBHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000223292275 568794153 /nfs/dbraw/zinc/79/41/53/568794153.db2.gz LAMCQSVPILWKAJ-NHCUHLMSSA-N 0 3 437.525 3.784 40 5 IHBBHN COc1ccc(N2OC3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@@H]3[C@H]2c2ccccc2)cc1 ZINC000036108845 568952488 /nfs/dbraw/zinc/95/24/88/568952488.db2.gz FZKPBSNVJMQEFD-YPAWHYETSA-N 0 3 445.431 3.655 40 5 IHBBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c1 ZINC000017950182 569282524 /nfs/dbraw/zinc/28/25/24/569282524.db2.gz SCCPQDAGFFQDBE-FSSWDIPSSA-N 0 3 445.431 3.655 40 5 IHBBHN O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1cccc(OCc2ccccc2)c1 ZINC000020154358 569336236 /nfs/dbraw/zinc/33/62/36/569336236.db2.gz XUYKHTGOKPAUHQ-UHFFFAOYSA-N 0 3 432.480 3.836 40 5 IHBBHN COc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000004010307 569457979 /nfs/dbraw/zinc/45/79/79/569457979.db2.gz ZGJQSPINOPAOTC-VSKRKVRLSA-N 0 3 445.431 3.655 40 5 IHBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)cc1 ZINC000100587087 556626822 /nfs/dbraw/zinc/62/68/22/556626822.db2.gz XFLYLUWAQGFVEE-FKBYEOEOSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)c1 ZINC000101080294 557228165 /nfs/dbraw/zinc/22/81/65/557228165.db2.gz QCMIGTMWYPLPKM-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000101155889 557262450 /nfs/dbraw/zinc/26/24/50/557262450.db2.gz MOSFIMPGJSYNDM-FSSWDIPSSA-N 0 3 445.431 3.655 40 5 IHBBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000102754741 557379478 /nfs/dbraw/zinc/37/94/78/557379478.db2.gz MOSFIMPGJSYNDM-BHIFYINESA-N 0 3 445.431 3.655 40 5 IHBBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccccc4)C(=O)C3ON2c2cccc([N+](=O)[O-])c2)c1 ZINC000102754741 557379479 /nfs/dbraw/zinc/37/94/79/557379479.db2.gz MOSFIMPGJSYNDM-BHIFYINESA-N 0 3 445.431 3.655 40 5 IHBBHN CCOc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)ccc1Oc1nc(Cl)ncc1F ZINC000409338490 556637532 /nfs/dbraw/zinc/63/75/32/556637532.db2.gz KWGKZJKYNGEGNV-XQRVVYSFSA-N 0 3 449.782 3.740 40 5 IHBBHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000013511366 556667666 /nfs/dbraw/zinc/66/76/66/556667666.db2.gz GHOVMVSZIPSWNX-FKBYEOEOSA-N 0 3 429.432 3.954 40 5 IHBBHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@H]3C2=O)cc1 ZINC000100963487 557208128 /nfs/dbraw/zinc/20/81/28/557208128.db2.gz SJZVHCSHLUOAHU-VSKRKVRLSA-N 0 3 445.431 3.655 40 5 IHBBHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@H]3C2=O)c1 ZINC000101080299 557227970 /nfs/dbraw/zinc/22/79/70/557227970.db2.gz QCMIGTMWYPLPKM-VSKRKVRLSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@H]3C2=O)cc1 ZINC000101192047 557263089 /nfs/dbraw/zinc/26/30/89/557263089.db2.gz QYGAIPNYDYKXHJ-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000102718619 557368084 /nfs/dbraw/zinc/36/80/84/557368084.db2.gz MNUHBILPENDACX-BHIFYINESA-N 0 3 429.432 3.954 40 5 IHBBHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3[N+](=O)[O-])[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102761009 557385262 /nfs/dbraw/zinc/38/52/62/557385262.db2.gz LEDCWLZFYZHCKR-ACRUOGEOSA-N 0 3 433.395 3.785 40 5 IHBBHN Cc1ccccc1N1C(=O)C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@@H]2C1=O ZINC000009158192 569293973 /nfs/dbraw/zinc/29/39/73/569293973.db2.gz LYHURZVPPLFWJW-BDTNDASRSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3)[C@@H]2C1=O ZINC000009454788 569296484 /nfs/dbraw/zinc/29/64/84/569296484.db2.gz GHOVMVSZIPSWNX-BDTNDASRSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018209895 569316123 /nfs/dbraw/zinc/31/61/23/569316123.db2.gz MNUHBILPENDACX-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154350 569336115 /nfs/dbraw/zinc/33/61/15/569336115.db2.gz UMTTUDIJYKYZLK-LBPRGKRZSA-N 0 3 439.299 3.717 40 5 IHBBHN Cc1ccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccccc4)[C@@H]3C2=O)cc1 ZINC000013758942 556728125 /nfs/dbraw/zinc/72/81/25/556728125.db2.gz AYUSIIUDFYQHOF-FKBYEOEOSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154346 569336246 /nfs/dbraw/zinc/33/62/46/569336246.db2.gz XJUQBEGOEKABJL-UHFFFAOYSA-N 0 3 439.299 3.637 40 5 IHBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000013803563 556743095 /nfs/dbraw/zinc/74/30/95/556743095.db2.gz QYGAIPNYDYKXHJ-FKBYEOEOSA-N 0 3 429.432 3.954 40 5 IHBBHN O=[N+]([O-])c1ccc(Oc2ccccc2C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)c([N+](=O)[O-])c1 ZINC000409351177 557078710 /nfs/dbraw/zinc/07/87/10/557078710.db2.gz ZXVCOTDEPUNOLL-YVMONPNESA-N 0 3 441.312 3.575 40 5 IHBBHN COc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)cc1 ZINC000100963482 557208171 /nfs/dbraw/zinc/20/81/71/557208171.db2.gz SJZVHCSHLUOAHU-FKBYEOEOSA-N 0 3 445.431 3.655 40 5 IHBBHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000223284027 568793350 /nfs/dbraw/zinc/79/33/50/568793350.db2.gz GPUMEPDXIFYABE-NHCUHLMSSA-N 0 3 437.525 3.784 40 5 IHBBHN C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1 ZINC000020154348 569336093 /nfs/dbraw/zinc/33/60/93/569336093.db2.gz UMTTUDIJYKYZLK-GFCCVEGCSA-N 0 3 439.299 3.717 40 5 IHBBHN CN(C)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000223292350 568794123 /nfs/dbraw/zinc/79/41/23/568794123.db2.gz DHCQDKBWABVIEA-SFTDATJTSA-N 0 3 437.525 3.784 40 5 IHBBHN O=C(Nc1ccc(N2CCNCC2)c([N+](=O)[O-])c1)c1cc(Br)ccc1Cl ZINC000020154245 569336243 /nfs/dbraw/zinc/33/62/43/569336243.db2.gz OJXHTGYLIOACMO-UHFFFAOYSA-N 0 3 439.697 3.673 40 5 IHBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000013768308 556730192 /nfs/dbraw/zinc/73/01/92/556730192.db2.gz TVNKGLFFGUBVSO-HKBOAZHASA-N 0 3 433.395 3.785 40 5 IHBBHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3)[C@H]2C1=O ZINC000101038502 557214748 /nfs/dbraw/zinc/21/47/48/557214748.db2.gz GHOVMVSZIPSWNX-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C(=O)CC1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000020798607 520479394 /nfs/dbraw/zinc/47/93/94/520479394.db2.gz UNJBMBILCKQADY-LJQANCHMSA-N 0 3 437.452 3.732 40 5 IHBBHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4[N+](=O)[O-])[C@@H]3C2=O)cc1 ZINC000101192050 557262927 /nfs/dbraw/zinc/26/29/27/557262927.db2.gz QYGAIPNYDYKXHJ-BDTNDASRSA-N 0 3 429.432 3.954 40 5 IHBBHN O=C1C2ON(c3cccc([N+](=O)[O-])c3)[C@H](c3ccccc3)[C@H]2C(=O)N1c1ccc(F)cc1 ZINC000009280914 569294978 /nfs/dbraw/zinc/29/49/78/569294978.db2.gz TVNKGLFFGUBVSO-NJYVYQBISA-N 0 3 433.395 3.785 40 5 IHBBHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccc([N+](=O)[O-])cc4)[C@@H]3C2=O)c1 ZINC000009312422 569295349 /nfs/dbraw/zinc/29/53/49/569295349.db2.gz QCMIGTMWYPLPKM-BDTNDASRSA-N 0 3 429.432 3.954 40 5 IHBBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4)C(=O)C3ON2c2ccccc2)c1 ZINC000018246759 569316259 /nfs/dbraw/zinc/31/62/59/569316259.db2.gz KKWLEQOPCNKWOY-BHIFYINESA-N 0 3 445.431 3.655 40 5 IHBBHN Cc1cccc(N2C(=O)C3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccccc4)[C@@H]3C2=O)c1 ZINC000101100305 557255212 /nfs/dbraw/zinc/25/52/12/557255212.db2.gz KVWRTGLPXOMTMP-FKBYEOEOSA-N 0 3 429.432 3.954 40 5 IHBBHN COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)c1 ZINC000102724268 557368842 /nfs/dbraw/zinc/36/88/42/557368842.db2.gz SCCPQDAGFFQDBE-BHIFYINESA-N 0 3 445.431 3.655 40 5 IHBBHN Cc1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)C3ON2c2ccccc2)cc1 ZINC000018059658 569284544 /nfs/dbraw/zinc/28/45/44/569284544.db2.gz MXBNLMMPMIDQOU-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN O=[N+]([O-])c1ccc(-c2ccc(C=Cc3nc(O)c([N+](=O)[O-])c(O)n3)o2)c(Br)c1 ZINC000409347725 557075857 /nfs/dbraw/zinc/07/58/57/557075857.db2.gz QZJVWMVMOOGYIU-UTCJRWHESA-N 0 3 449.173 3.897 40 5 IHBBHN Cc1cccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4cccc([N+](=O)[O-])c4)[C@@H]3C2=O)c1 ZINC000100985369 557209907 /nfs/dbraw/zinc/20/99/07/557209907.db2.gz FNORUDMBNCDKKE-BDTNDASRSA-N 0 3 429.432 3.954 40 5 IHBBHN Cc1ccccc1N1C(=O)C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@H]2C1=O ZINC000100997162 557210824 /nfs/dbraw/zinc/21/08/24/557210824.db2.gz IOSCYWBRIHXQPY-FSSWDIPSSA-N 0 3 429.432 3.954 40 5 IHBBHN O=C1C2ON(c3ccccc3)[C@@H](c3cccc([N+](=O)[O-])c3)[C@@H]2C(=O)N1c1ccc(F)cc1 ZINC000102709071 557365333 /nfs/dbraw/zinc/36/53/33/557365333.db2.gz BTYKVKZKPFZZEW-ACRUOGEOSA-N 0 3 433.395 3.785 40 5 IHBBHN CN(C)CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000223283915 568793376 /nfs/dbraw/zinc/79/33/76/568793376.db2.gz GPUMEPDXIFYABE-RTWAWAEBSA-N 0 3 437.525 3.784 40 5 IHBBHN