smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NC(=O)[C@@H]2CC23CC[NH+](Cc2ccccc2[O-])CC3)cc1Cl ZINC000011996191 845846687 /nfs/dbraw/zinc/84/66/87/845846687.db2.gz JEBCMFZAUVDALV-KRWDZBQOSA-N 0 3 400.906 4.295 50 10 HICAHN C[C@@H]1C[C@@H](C)CN(c2cc(NCCN(C)C)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000006737851 132314058 /nfs/dbraw/zinc/31/40/58/132314058.db2.gz OIBFESLJIFHFLF-HZPDHXFCSA-N 0 3 418.541 4.495 50 10 HICAHN CCOc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009137813 132336357 /nfs/dbraw/zinc/33/63/57/132336357.db2.gz OWGHFTJPKXOTRV-RUZDIDTESA-N 0 3 421.585 4.425 50 10 HICAHN Cc1c([C@H](C)NC2CCN(c3ccc4c(c3)OCO4)CC2)cnn1-c1cccc(F)c1 ZINC000011821208 132351181 /nfs/dbraw/zinc/35/11/81/132351181.db2.gz UOLDXCKRPKJRAE-INIZCTEOSA-N 0 3 422.504 4.368 50 10 HICAHN COc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009137259 536748858 /nfs/dbraw/zinc/74/88/58/536748858.db2.gz XELIYAFROYUKQG-XMMPIXPASA-N 0 3 407.558 4.035 50 10 HICAHN OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000000601293 557019169 /nfs/dbraw/zinc/01/91/69/557019169.db2.gz WFPIAZLQTJBIFN-DVZOWYKESA-N 0 3 400.975 4.236 50 10 world HICAHN CN(C)c1ccc([C@@H](CNC(=O)c2ccc(Br)cc2)N2CCCC2)cc1 ZINC000005098024 559245184 /nfs/dbraw/zinc/24/51/84/559245184.db2.gz LVJGPJVXPDOGAP-HXUWFJFHSA-N 0 3 416.363 4.082 50 10 HICAHN CN(C)c1ccc([C@@H](CNC(=O)c2cccc(Br)c2)N2CCCC2)cc1 ZINC000005098019 559245217 /nfs/dbraw/zinc/24/52/17/559245217.db2.gz JQHGYBHXLPJRLC-HXUWFJFHSA-N 0 3 416.363 4.082 50 10 HICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)c(C)c1 ZINC000230033931 568803197 /nfs/dbraw/zinc/80/31/97/568803197.db2.gz BLQLYXPJSHXHPC-YTFSRNRJSA-N 0 3 414.461 4.060 50 10 HICAHN CCOc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000065298003 569219239 /nfs/dbraw/zinc/21/92/39/569219239.db2.gz MOYMXBJHIAOKKU-NRFANRHFSA-N 0 3 413.949 4.390 50 10 HICAHN CN1CCc2cc([C@H](CNC(=O)c3cccc(C(F)(F)F)c3)N3CCCC3)ccc21 ZINC000008963256 571190339 /nfs/dbraw/zinc/19/03/39/571190339.db2.gz VVILOVQMMAWQFY-NRFANRHFSA-N 0 3 417.475 4.265 50 10 HICAHN CCOc1cccc2c1OC1(CCN(CC)CC1)N1N=C(c3cc(C)ccc3O)C[C@H]21 ZINC000010214525 571296879 /nfs/dbraw/zinc/29/68/79/571296879.db2.gz GRWQTHVZNUONRV-OAQYLSRUSA-N 0 3 421.541 4.455 50 10 HICAHN CN1CCCc2cc([C@@H](CNC(=O)c3ccc(F)c(F)c3)N3CCCCC3)ccc21 ZINC000009137857 536397587 /nfs/dbraw/zinc/39/75/87/536397587.db2.gz UWICHHJQGITPRJ-HSZRJFAPSA-N 0 3 413.512 4.304 50 10 HICAHN CN1CC[NH+](Cc2ccc3c(ccc4c(-c5ccccc5)cc(=O)oc43)c2[O-])CC1 ZINC000019800784 558285574 /nfs/dbraw/zinc/28/55/74/558285574.db2.gz PHOSCVZBXOBPAF-UHFFFAOYSA-N 0 3 400.478 4.066 50 10 HICAHN CN(C)c1ccc([C@H](CNC(=O)c2cccc(C(F)(F)F)c2)N2CCCC2)cc1 ZINC000005097980 559245206 /nfs/dbraw/zinc/24/52/06/559245206.db2.gz PLGNUWABYKGAPR-FQEVSTJZSA-N 0 3 405.464 4.338 50 10 HICAHN CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963225 571190156 /nfs/dbraw/zinc/19/01/56/571190156.db2.gz XMEHXUQRHWOCRM-DEOSSOPVSA-N 0 3 407.558 4.033 50 10 HICAHN CCOc1cccc2c1OC1(CCN(CC)CC1)N1N=C(c3cc(C)ccc3O)C[C@@H]21 ZINC000010214524 571296792 /nfs/dbraw/zinc/29/67/92/571296792.db2.gz GRWQTHVZNUONRV-NRFANRHFSA-N 0 3 421.541 4.455 50 10 HICAHN COc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009137760 132336368 /nfs/dbraw/zinc/33/63/68/132336368.db2.gz KVOBGINZWDCWCO-DEOSSOPVSA-N 0 3 407.558 4.035 50 10 HICAHN CCOc1cccc(C[N@@H+]2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)c1[O-] ZINC000012570716 558428779 /nfs/dbraw/zinc/42/87/79/558428779.db2.gz WKVJYMQPCQUPTN-SFHVURJKSA-N 0 3 414.521 4.239 50 10 HICAHN CCOc1cccc(C[N@H+]2CCC[C@@H](CCC(=O)NCc3ccccc3F)C2)c1[O-] ZINC000012570716 558428781 /nfs/dbraw/zinc/42/87/81/558428781.db2.gz WKVJYMQPCQUPTN-SFHVURJKSA-N 0 3 414.521 4.239 50 10 HICAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCN(CCCc2ccccc2)[C@@H](CCO)C1 ZINC000022926280 558523269 /nfs/dbraw/zinc/52/32/69/558523269.db2.gz GXKYNLBUVYGSGA-QHCPKHFHSA-N 0 3 404.554 4.047 50 10 HICAHN [O-]c1ccc2ccccc2c1C[N@H+]1CCN(CCCc2ccccc2)[C@@H](CCO)C1 ZINC000022926280 558523270 /nfs/dbraw/zinc/52/32/70/558523270.db2.gz GXKYNLBUVYGSGA-QHCPKHFHSA-N 0 3 404.554 4.047 50 10 HICAHN [O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000028773933 558704290 /nfs/dbraw/zinc/70/42/90/558704290.db2.gz BKYVVOAEIWSRKI-UHFFFAOYSA-N 0 3 413.315 4.336 50 10 HICAHN COc1ccc(CCN2CCC[C@@H](C[N@H+](C)Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC000055061115 558871121 /nfs/dbraw/zinc/87/11/21/558871121.db2.gz SZSIGUSJAAIMHM-IBGZPJMESA-N 0 3 402.966 4.441 50 10 HICAHN COc1ccc(CCN2CCC[C@@H](C[N@@H+](C)Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC000055061115 558871124 /nfs/dbraw/zinc/87/11/24/558871124.db2.gz SZSIGUSJAAIMHM-IBGZPJMESA-N 0 3 402.966 4.441 50 10 HICAHN CN(C)CCCNc1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000004770068 559055627 /nfs/dbraw/zinc/05/56/27/559055627.db2.gz WKYLCHAVFNIHMP-UHFFFAOYSA-N 0 3 400.276 4.165 50 10 HICAHN CCN1CCC2(CC1)Oc1ccc(Cl)cc1[C@H]1CC(c3cc(O)ccc3O)=NN12 ZINC000007596792 569287751 /nfs/dbraw/zinc/28/77/51/569287751.db2.gz IVYVSFSBMSQZET-LJQANCHMSA-N 0 3 413.905 4.107 50 10 HICAHN CCN(CC)CCOC(=O)c1c(C)oc2c1c(C[NH+](C)C)c([O-])c(Cl)c2Cl ZINC000002287518 569364652 /nfs/dbraw/zinc/36/46/52/569364652.db2.gz VGTMMQZJKPLJAK-UHFFFAOYSA-N 0 3 417.333 4.314 50 10 HICAHN CCOc1cccc2c1OC1(CCN(CC)CC1)N1N=C(c3ccccc3O)C[C@@H]21 ZINC000010214481 571296823 /nfs/dbraw/zinc/29/68/23/571296823.db2.gz DCWZCWFAUGYQQI-FQEVSTJZSA-N 0 3 407.514 4.146 50 10 HICAHN Cc1ccccc1OCC(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137956 132228375 /nfs/dbraw/zinc/22/83/75/132228375.db2.gz SUNANFOAODNPMO-DEOSSOPVSA-N 0 3 421.585 4.100 50 10 HICAHN COc1ccc(N(C(=O)C(C)C)C2CC[NH+](Cc3ccccc3[O-])CC2)cc1OC ZINC000034683250 557386084 /nfs/dbraw/zinc/38/60/84/557386084.db2.gz OQZTUBTYHDQJJX-UHFFFAOYSA-N 0 3 412.530 4.063 50 10 HICAHN CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2cccc(OC)c2O)C1 ZINC000011662150 558265955 /nfs/dbraw/zinc/26/59/55/558265955.db2.gz IVMZQFMGAPFRSX-HSZRJFAPSA-N 0 3 419.468 4.067 50 10 HICAHN CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCC[N@H+](Cc2cccc(OC)c2[O-])C1 ZINC000011662150 558265957 /nfs/dbraw/zinc/26/59/57/558265957.db2.gz IVMZQFMGAPFRSX-HSZRJFAPSA-N 0 3 419.468 4.067 50 10 HICAHN CCOC(=O)[C@@]1(Cc2ccc(F)cc2F)CCC[N@@H+](Cc2cccc(OC)c2[O-])C1 ZINC000011662150 558265960 /nfs/dbraw/zinc/26/59/60/558265960.db2.gz IVMZQFMGAPFRSX-HSZRJFAPSA-N 0 3 419.468 4.067 50 10 HICAHN CC(C)Oc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963226 571190005 /nfs/dbraw/zinc/19/00/05/571190005.db2.gz XMEHXUQRHWOCRM-XMMPIXPASA-N 0 3 407.558 4.033 50 10 HICAHN CCOc1cccc2c1OC1(CCN(CC)CC1)N1N=C(c3ccccc3O)C[C@H]21 ZINC000010214485 571296774 /nfs/dbraw/zinc/29/67/74/571296774.db2.gz DCWZCWFAUGYQQI-HXUWFJFHSA-N 0 3 407.514 4.146 50 10 HICAHN CCCN1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214587 571296925 /nfs/dbraw/zinc/29/69/25/571296925.db2.gz HVRSPGFUPRUUFG-OAQYLSRUSA-N 0 3 407.514 4.146 50 10 HICAHN CN(C)CCCNc1cc(N2CCCCC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000006738035 132314360 /nfs/dbraw/zinc/31/43/60/132314360.db2.gz WPLPMTQZWWSKMR-UHFFFAOYSA-N 0 3 404.514 4.393 50 10 HICAHN COc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009137752 132336373 /nfs/dbraw/zinc/33/63/73/132336373.db2.gz KVOBGINZWDCWCO-XMMPIXPASA-N 0 3 407.558 4.035 50 10 HICAHN Cc1cccc(CC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009137817 132336543 /nfs/dbraw/zinc/33/65/43/132336543.db2.gz GFIQCVVQXRLKQU-VWLOTQADSA-N 0 3 405.586 4.263 50 10 HICAHN Cc1ccc(C)n1-c1ccc(C(=O)N(C)C2CCN(CCc3ccccn3)CC2)cc1 ZINC000072054372 558443647 /nfs/dbraw/zinc/44/36/47/558443647.db2.gz WZNNNJFRRQJBDK-UHFFFAOYSA-N 0 3 416.569 4.268 50 10 HICAHN COc1ccc2ccc([O-])c(C[NH+]3CCN(Cc4ccc(OC)c(F)c4)CC3)c2c1 ZINC000024979736 558624184 /nfs/dbraw/zinc/62/41/84/558624184.db2.gz QWDUEGIXTFEDFN-UHFFFAOYSA-N 0 3 410.489 4.020 50 10 HICAHN CCOC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2c([O-])cccc2OC)CC1 ZINC000077405950 559003810 /nfs/dbraw/zinc/00/38/10/559003810.db2.gz DLLAZAXLLFHHOX-UHFFFAOYSA-N 0 3 417.933 4.442 50 10 HICAHN Cc1c([O-])c(C[N@H+](C)C[C@@H]2CCCN3CCCC[C@H]23)cc2c3c(c(=O)oc12)CCCC3 ZINC000524731004 569212067 /nfs/dbraw/zinc/21/20/67/569212067.db2.gz GIUNMUSJRWBYGC-FDDCHVKYSA-N 0 3 424.585 4.382 50 10 HICAHN Cc1c([O-])c(C[N@@H+](C)C[C@@H]2CCCN3CCCC[C@H]23)cc2c3c(c(=O)oc12)CCCC3 ZINC000524731004 569212069 /nfs/dbraw/zinc/21/20/69/569212069.db2.gz GIUNMUSJRWBYGC-FDDCHVKYSA-N 0 3 424.585 4.382 50 10 HICAHN CCOc1cccc([C@@H]2CC(c3cccc(OC)c3)=NC3(CCN(CC)CC3)N2)c1O ZINC000065298401 569219368 /nfs/dbraw/zinc/21/93/68/569219368.db2.gz DUYJJQYZKSHRJD-QFIPXVFZSA-N 0 3 423.557 4.135 50 10 HICAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C(=O)N1c1ccccc1Cl ZINC000009374494 571252597 /nfs/dbraw/zinc/25/25/97/571252597.db2.gz GZAAGQUPLAXGDE-QHAWAJNXSA-N 0 3 420.852 4.097 50 10 HICAHN COc1ccc(N2CCN([C@H]3CCCN(C/C(C)=C/c4ccccc4)C3)CC2)cc1 ZINC000020534940 524435448 /nfs/dbraw/zinc/43/54/48/524435448.db2.gz IAHZTKBLAFXQHL-MATVXJHQSA-N 0 3 405.586 4.385 50 10 HICAHN CCOC(=O)C1(Cc2ccc(Cl)cc2)CCN(Cc2cccc(OC)c2O)CC1 ZINC000011933890 558298326 /nfs/dbraw/zinc/29/83/26/558298326.db2.gz LNPHULADHDZWQZ-UHFFFAOYSA-N 0 3 417.933 4.442 50 10 HICAHN CCOc1cccc(C[N@@H+]2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)c1[O-] ZINC000012570722 558428788 /nfs/dbraw/zinc/42/87/88/558428788.db2.gz WKVJYMQPCQUPTN-GOSISDBHSA-N 0 3 414.521 4.239 50 10 HICAHN CCOc1cccc(C[N@H+]2CCC[C@H](CCC(=O)NCc3ccccc3F)C2)c1[O-] ZINC000012570722 558428789 /nfs/dbraw/zinc/42/87/89/558428789.db2.gz WKVJYMQPCQUPTN-GOSISDBHSA-N 0 3 414.521 4.239 50 10 HICAHN CN(C)c1ccc([C@H](CNC(=O)c2ccc(Br)cc2)N2CCCC2)cc1 ZINC000005098026 559245285 /nfs/dbraw/zinc/24/52/85/559245285.db2.gz LVJGPJVXPDOGAP-FQEVSTJZSA-N 0 3 416.363 4.082 50 10 HICAHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000136626059 559277843 /nfs/dbraw/zinc/27/78/43/559277843.db2.gz VVTBDKZUBGFWKV-PWRODBHTSA-N 0 3 420.852 4.097 50 10 HICAHN COc1ccccc1C(=O)Nc1cccc(N2CCC(NCc3ccco3)CC2)c1 ZINC000299771358 568874334 /nfs/dbraw/zinc/87/43/34/568874334.db2.gz WUQKONYAQOENFZ-UHFFFAOYSA-N 0 3 405.498 4.299 50 10 HICAHN CN(C)CCNc1cc(N2CCCCCC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000006737868 569106325 /nfs/dbraw/zinc/10/63/25/569106325.db2.gz SZSSDAYEIZNXDL-UHFFFAOYSA-N 0 3 404.514 4.393 50 10 HICAHN CCOc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000016838201 569264050 /nfs/dbraw/zinc/26/40/50/569264050.db2.gz BCGQVPMNFLHPCF-HSZRJFAPSA-N 0 3 407.558 4.035 50 10 HICAHN CCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3cc(C)ccc3O)=NN12 ZINC000010214499 571296888 /nfs/dbraw/zinc/29/68/88/571296888.db2.gz UTWWQEARKRCPHO-FQEVSTJZSA-N 0 3 407.514 4.065 50 10 HICAHN Cc1ccc(OCC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009137971 132336565 /nfs/dbraw/zinc/33/65/65/132336565.db2.gz FUSFZQLUFMNMKJ-RUZDIDTESA-N 0 3 421.585 4.100 50 10 HICAHN Cc1cccc(CC(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)c1 ZINC000009137820 132336614 /nfs/dbraw/zinc/33/66/14/132336614.db2.gz GFIQCVVQXRLKQU-RUZDIDTESA-N 0 3 405.586 4.263 50 10 HICAHN COc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137733 536997925 /nfs/dbraw/zinc/99/79/25/536997925.db2.gz ZZUBCNCFCVGQHS-HSZRJFAPSA-N 0 3 407.558 4.035 50 10 HICAHN CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cccc(OC)c2O)CC1 ZINC000011953985 558303187 /nfs/dbraw/zinc/30/31/87/558303187.db2.gz OXNNXZXOFWUOLX-UHFFFAOYSA-N 0 3 413.514 4.015 50 10 HICAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4ccc(Cl)c(F)c4)C3)CC2)cc1 ZINC000020234241 558350538 /nfs/dbraw/zinc/35/05/38/558350538.db2.gz DBSDWFUDLSPVHF-FQEVSTJZSA-N 0 3 417.956 4.274 50 10 HICAHN COc1ccc(N2CCN([C@H]3CCCN(C/C=C/c4ccc(F)cc4)C3)CC2)cc1 ZINC000020992924 558426203 /nfs/dbraw/zinc/42/62/03/558426203.db2.gz QPKXPUSVYSEANP-UQPVFDRXSA-N 0 3 409.549 4.134 50 10 HICAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000013582343 558545159 /nfs/dbraw/zinc/54/51/59/558545159.db2.gz VVTBDKZUBGFWKV-QHAWAJNXSA-N 0 3 420.852 4.097 50 10 HICAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccc(SC)cc4)C3)CC2)cc1 ZINC000019595664 558946117 /nfs/dbraw/zinc/94/61/17/558946117.db2.gz BBMDHIXPEOUTHM-JOCHJYFZSA-N 0 3 411.615 4.204 50 10 HICAHN CCN1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@H](c1cccc(OC)c1O)N2 ZINC000065298308 569219207 /nfs/dbraw/zinc/21/92/07/569219207.db2.gz PSWZHFZMWNSDGC-JOCHJYFZSA-N 0 3 407.558 4.353 50 10 HICAHN CN1CCc2cc([C@@H](CNC(=O)c3cccc(C(F)(F)F)c3)N3CCCC3)ccc21 ZINC000008963255 571190327 /nfs/dbraw/zinc/19/03/27/571190327.db2.gz VVILOVQMMAWQFY-OAQYLSRUSA-N 0 3 417.475 4.265 50 10 HICAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000009461542 571260618 /nfs/dbraw/zinc/26/06/18/571260618.db2.gz KKOPTGTXDAZBJH-QHAWAJNXSA-N 0 3 420.852 4.097 50 10 HICAHN Cn1cc2c3c1cccc3[C@H]1C[C@@H](CNC(=O)OCc3ccccc3)CN(C)[C@@H]1C2 ZINC000003812975 557498781 /nfs/dbraw/zinc/49/87/81/557498781.db2.gz WZHJKEUHNJHDLS-QTGUNEKASA-N 0 3 403.526 4.065 50 10 in-man HICAHN COc1ccc([O-])c(C[NH+]2CCC([C@@H](Cc3ccccc3)N(C)C(=O)C(C)C)CC2)c1 ZINC000011869570 558290234 /nfs/dbraw/zinc/29/02/34/558290234.db2.gz CYOSHUDXGPHTFL-XMMPIXPASA-N 0 3 424.585 4.339 50 10 HICAHN CCN(CC)CCNc1cc(N2CCCC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000004961915 559217910 /nfs/dbraw/zinc/21/79/10/559217910.db2.gz OBUIDWUUJCRNNN-UHFFFAOYSA-N 0 3 404.514 4.393 50 10 HICAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102004894 560807253 /nfs/dbraw/zinc/80/72/53/560807253.db2.gz KKOPTGTXDAZBJH-PCCBWWKXSA-N 0 3 420.852 4.097 50 10 HICAHN Oc1ccccc1CN(Cc1ccco1)C[C@H](O)COCc1ccc(Cl)cc1 ZINC000006082926 568996535 /nfs/dbraw/zinc/99/65/35/568996535.db2.gz CTVPWOGGAJWDEK-FQEVSTJZSA-N 0 3 401.890 4.219 50 10 HICAHN C[C@H]1CCCN(CCNc2cc(N(C)C)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000006737862 569106350 /nfs/dbraw/zinc/10/63/50/569106350.db2.gz LDMWCYXXLLLJOU-HNNXBMFYSA-N 0 3 404.514 4.249 50 10 HICAHN CCOc1cccc([C@@H]2CC(c3ccc(C)cc3)=NC3(CCN(CC)CC3)N2)c1O ZINC000065298321 569219285 /nfs/dbraw/zinc/21/92/85/569219285.db2.gz USJWPWLXXQGWSG-QFIPXVFZSA-N 0 3 407.558 4.435 50 10 HICAHN CN(C)[C@H](CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCCN2C ZINC000013008165 569406784 /nfs/dbraw/zinc/40/67/84/569406784.db2.gz WNXGZWYKXSHOOQ-HXUWFJFHSA-N 0 3 405.464 4.121 50 10 HICAHN CN1CCc2cc([C@H](CNC(=O)c3ccccc3C(F)(F)F)N3CCCC3)ccc21 ZINC000008963286 571190579 /nfs/dbraw/zinc/19/05/79/571190579.db2.gz RIENEXVEZZKSRK-NRFANRHFSA-N 0 3 417.475 4.265 50 10 HICAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCN(CCCc2ccccc2)[C@H](CCO)C1 ZINC000022926274 558523238 /nfs/dbraw/zinc/52/32/38/558523238.db2.gz GXKYNLBUVYGSGA-HSZRJFAPSA-N 0 3 404.554 4.047 50 10 HICAHN [O-]c1ccc2ccccc2c1C[N@H+]1CCN(CCCc2ccccc2)[C@H](CCO)C1 ZINC000022926274 558523239 /nfs/dbraw/zinc/52/32/39/558523239.db2.gz GXKYNLBUVYGSGA-HSZRJFAPSA-N 0 3 404.554 4.047 50 10 HICAHN CC1(C)CC([NH2+]Cc2cc(Br)cc(Br)c2[O-])CC(C)(C)N1 ZINC000023549767 558781924 /nfs/dbraw/zinc/78/19/24/558781924.db2.gz ZMLCXPUQRIPZAZ-UHFFFAOYSA-N 0 3 420.189 4.316 50 10 HICAHN CC1(C)CC(NCc2cc(Br)cc(Br)c2[O-])CC(C)(C)[NH2+]1 ZINC000023549767 558781925 /nfs/dbraw/zinc/78/19/25/558781925.db2.gz ZMLCXPUQRIPZAZ-UHFFFAOYSA-N 0 3 420.189 4.316 50 10 HICAHN Oc1ccc(-c2ccc3c(c2)OCO3)cc1CN1CCN(c2ccccc2F)CC1 ZINC000064093388 558962188 /nfs/dbraw/zinc/96/21/88/558962188.db2.gz JASRSMRFUCXAQJ-UHFFFAOYSA-N 0 3 406.457 4.249 50 10 HICAHN O=C1[C@@H]2C(=C([O-])N1c1cccc(Cl)c1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000102695039 560820059 /nfs/dbraw/zinc/82/00/59/560820059.db2.gz VVTBDKZUBGFWKV-PCCBWWKXSA-N 0 3 420.852 4.097 50 10 HICAHN O=C1C2ON(c3ccccc3)[C@@H](c3ccccc3O)[C@@H]2C(=O)N1c1cccc(Cl)c1 ZINC000102695039 560820061 /nfs/dbraw/zinc/82/00/61/560820061.db2.gz VVTBDKZUBGFWKV-PCCBWWKXSA-N 0 3 420.852 4.097 50 10 HICAHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000102759328 560826016 /nfs/dbraw/zinc/82/60/16/560826016.db2.gz NVMAYDQLCQMJDL-RJGXRXQPSA-N 0 3 414.461 4.006 50 10 HICAHN CCOc1cccc([C@H]2CC(c3ccc(OC)cc3)=NC3(CCN(CC)CC3)N2)c1O ZINC000065298374 569219388 /nfs/dbraw/zinc/21/93/88/569219388.db2.gz VYQQQCXQSNBGEO-JOCHJYFZSA-N 0 3 423.557 4.135 50 10 HICAHN COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccccc3O)C[C@H]21 ZINC000007596800 569287826 /nfs/dbraw/zinc/28/78/26/569287826.db2.gz IMIPBUPVQGOOOH-HXUWFJFHSA-N 0 3 407.514 4.145 50 10 HICAHN CCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1 ZINC000013007773 569406613 /nfs/dbraw/zinc/40/66/13/569406613.db2.gz JFGDCOZPGSUMMF-DEOSSOPVSA-N 0 3 407.558 4.035 50 10 HICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@]3(C)C2=O)cc1 ZINC000245298191 571223703 /nfs/dbraw/zinc/22/37/03/571223703.db2.gz YGVZHYKKKOYDPE-OTNCWRBYSA-N 0 3 414.461 4.142 50 10 HICAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4cccc(SC)c4)C3)CC2)cc1 ZINC000019229436 558853415 /nfs/dbraw/zinc/85/34/15/558853415.db2.gz VIISTGQPLNJIDS-JOCHJYFZSA-N 0 3 411.615 4.204 50 10 HICAHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000136606795 559277479 /nfs/dbraw/zinc/27/74/79/559277479.db2.gz KKOPTGTXDAZBJH-PWRODBHTSA-N 0 3 420.852 4.097 50 10 HICAHN C[C@H]1C[C@H](C)CN(CCNc2cc(N(C)C)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000006737864 569106385 /nfs/dbraw/zinc/10/63/85/569106385.db2.gz LBZWGYBTLCKFFV-HOTGVXAUSA-N 0 3 418.541 4.495 50 10 HICAHN CCOc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137391 132336405 /nfs/dbraw/zinc/33/64/05/132336405.db2.gz IBTIWSHBRQQDJE-XMMPIXPASA-N 0 3 421.585 4.425 50 10 HICAHN Cc1c([C@@H](C)NC2CCN(c3ccc4c(c3)OCO4)CC2)cnn1-c1ccccc1 ZINC000011817130 132351018 /nfs/dbraw/zinc/35/10/18/132351018.db2.gz KBYIHYHVMMUCBQ-QGZVFWFLSA-N 0 3 404.514 4.229 50 10 HICAHN CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2cccc(OC)c2O)CC1 ZINC000012715198 558454642 /nfs/dbraw/zinc/45/46/42/558454642.db2.gz LXXIMMIPBXYSTM-UHFFFAOYSA-N 0 3 417.933 4.442 50 10 HICAHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000013750000 558589471 /nfs/dbraw/zinc/58/94/71/558589471.db2.gz KKOPTGTXDAZBJH-NJDAHSKKSA-N 0 3 420.852 4.097 50 10 HICAHN CCCc1cc(=O)oc2c(C)c([O-])c(C[N@H+](C)C[C@@H]3CCCN4CCCC[C@H]34)cc12 ZINC000524730576 569051679 /nfs/dbraw/zinc/05/16/79/569051679.db2.gz NTJKIVSTSXVEIE-SIKLNZKXSA-N 0 3 412.574 4.456 50 10 HICAHN CCCc1cc(=O)oc2c(C)c([O-])c(C[N@@H+](C)C[C@@H]3CCCN4CCCC[C@H]34)cc12 ZINC000524730576 569051680 /nfs/dbraw/zinc/05/16/80/569051680.db2.gz NTJKIVSTSXVEIE-SIKLNZKXSA-N 0 3 412.574 4.456 50 10 HICAHN CCOc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1 ZINC000016838235 569263981 /nfs/dbraw/zinc/26/39/81/569263981.db2.gz JCFYDZXCEXPKDD-XMMPIXPASA-N 0 3 407.558 4.035 50 10 HICAHN COc1ccc(NC(=O)[C@H]2CC23CC[NH+](Cc2ccccc2[O-])CC3)cc1Cl ZINC000011996192 845846905 /nfs/dbraw/zinc/84/69/05/845846905.db2.gz JEBCMFZAUVDALV-QGZVFWFLSA-N 0 3 400.906 4.295 50 10 HICAHN Cc1c([C@H](C)NC2CCN(c3ccc4c(c3)OCO4)CC2)cnn1-c1ccccc1 ZINC000011817131 132351000 /nfs/dbraw/zinc/35/10/00/132351000.db2.gz KBYIHYHVMMUCBQ-KRWDZBQOSA-N 0 3 404.514 4.229 50 10 HICAHN CN1CCCc2cc([C@H](CNC(=O)c3ccc(F)c(F)c3)N3CCCCC3)ccc21 ZINC000009137861 536397477 /nfs/dbraw/zinc/39/74/77/536397477.db2.gz UWICHHJQGITPRJ-QHCPKHFHSA-N 0 3 413.512 4.304 50 10 HICAHN COc1ccc([O-])c(C[NH+]2CCC([C@H](Cc3ccccc3)N(C)C(=O)C(C)C)CC2)c1 ZINC000011869572 558290249 /nfs/dbraw/zinc/29/02/49/558290249.db2.gz CYOSHUDXGPHTFL-DEOSSOPVSA-N 0 3 424.585 4.339 50 10 HICAHN CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)ccc2O)CC1 ZINC000012075088 558319460 /nfs/dbraw/zinc/31/94/60/558319460.db2.gz RCHFPOHHGQPTSE-UHFFFAOYSA-N 0 3 413.514 4.015 50 10 HICAHN COc1ccc(N2CCN([C@@H]3CCCN(C/C(C)=C/c4ccccc4)C3)CC2)cc1 ZINC000020534938 558385671 /nfs/dbraw/zinc/38/56/71/558385671.db2.gz IAHZTKBLAFXQHL-OYDDMCODSA-N 0 3 405.586 4.385 50 10 HICAHN COc1cccc(CN2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)c1O ZINC000020780825 558412721 /nfs/dbraw/zinc/41/27/21/558412721.db2.gz XRDUOVACHRGKHS-LJQANCHMSA-N 0 3 424.570 4.201 50 10 HICAHN COc1cccc(C[N@@H+]2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)c1[O-] ZINC000020780825 558412724 /nfs/dbraw/zinc/41/27/24/558412724.db2.gz XRDUOVACHRGKHS-LJQANCHMSA-N 0 3 424.570 4.201 50 10 HICAHN COc1cccc(C[N@H+]2CCC[C@@H](c3nnc(SCc4ccccc4)n3C)C2)c1[O-] ZINC000020780825 558412727 /nfs/dbraw/zinc/41/27/27/558412727.db2.gz XRDUOVACHRGKHS-LJQANCHMSA-N 0 3 424.570 4.201 50 10 HICAHN Cc1cc(C)c(O)c(CN2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1 ZINC000013097735 558513882 /nfs/dbraw/zinc/51/38/82/558513882.db2.gz CBTWTCKLSICRRW-UHFFFAOYSA-N 0 3 409.408 4.258 50 10 HICAHN COc1ccc(CCN2CCC[C@H](C[N@H+](C)Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC000055061116 558871197 /nfs/dbraw/zinc/87/11/97/558871197.db2.gz SZSIGUSJAAIMHM-LJQANCHMSA-N 0 3 402.966 4.441 50 10 HICAHN COc1ccc(CCN2CCC[C@H](C[N@@H+](C)Cc3cc(Cl)ccc3[O-])C2)cc1 ZINC000055061116 558871201 /nfs/dbraw/zinc/87/12/01/558871201.db2.gz SZSIGUSJAAIMHM-LJQANCHMSA-N 0 3 402.966 4.441 50 10 HICAHN COc1ccc([C@H]([NH2+]Cc2ccccc2CN2CCOCC2)c2ccccc2)c([O-])c1 ZINC000095940767 568661752 /nfs/dbraw/zinc/66/17/52/568661752.db2.gz KHPJBQZMHZIIAN-AREMUKBSSA-N 0 3 418.537 4.112 50 10 HICAHN O=C(Nc1ccc2c(c1)OCO2)C1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000008185843 568980495 /nfs/dbraw/zinc/98/04/95/568980495.db2.gz JJLBPDIUCIZIKS-UHFFFAOYSA-N 0 3 404.466 4.125 50 10 HICAHN COC(=O)c1cc2ccccc2c(C[NH+]2CCC(C(=O)c3ccccc3)CC2)c1[O-] ZINC000014311748 569259443 /nfs/dbraw/zinc/25/94/43/569259443.db2.gz ZUZNTBFPFRRFMH-UHFFFAOYSA-N 0 3 403.478 4.427 50 10 HICAHN Cc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137960 132228365 /nfs/dbraw/zinc/22/83/65/132228365.db2.gz SUNANFOAODNPMO-XMMPIXPASA-N 0 3 421.585 4.100 50 10 HICAHN COc1ccc(/C=C/CN2CCC[C@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000019795184 558284235 /nfs/dbraw/zinc/28/42/35/558284235.db2.gz QBVSDFMGMRUPGN-JURIHQFCSA-N 0 3 421.585 4.004 50 10 HICAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4cccc(SC)c4)C3)CC2)cc1 ZINC000019229438 558853456 /nfs/dbraw/zinc/85/34/56/558853456.db2.gz VIISTGQPLNJIDS-QFIPXVFZSA-N 0 3 411.615 4.204 50 10 HICAHN CN(C)c1ccc([C@@H](CNC(=O)Cc2cccc3ccccc32)N2CCCC2)cc1 ZINC000005098058 559245293 /nfs/dbraw/zinc/24/52/93/559245293.db2.gz FOMKRRBOEZOTSW-RUZDIDTESA-N 0 3 401.554 4.402 50 10 HICAHN C[N@@H+](Cc1c([O-])ccc2c3c(c(=O)oc21)CCCC3)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000409414831 559250771 /nfs/dbraw/zinc/25/07/71/559250771.db2.gz XSASIJSJOSWKIN-HTAPYJJXSA-N 0 3 410.558 4.074 50 10 HICAHN C[N@H+](Cc1c([O-])ccc2c3c(c(=O)oc21)CCCC3)C[C@@H]1CCCN2CCCC[C@H]12 ZINC000409414831 559250772 /nfs/dbraw/zinc/25/07/72/559250772.db2.gz XSASIJSJOSWKIN-HTAPYJJXSA-N 0 3 410.558 4.074 50 10 HICAHN CN(Cc1c([O-])ccc2c3c(c(=O)oc21)CCCC3)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000409414831 559250773 /nfs/dbraw/zinc/25/07/73/559250773.db2.gz XSASIJSJOSWKIN-HTAPYJJXSA-N 0 3 410.558 4.074 50 10 HICAHN CN(Cc1c([O-])ccc2c3c(c(=O)oc21)CCCC3)C[C@@H]1CCC[N@H+]2CCCC[C@H]12 ZINC000409414831 559250774 /nfs/dbraw/zinc/25/07/74/559250774.db2.gz XSASIJSJOSWKIN-HTAPYJJXSA-N 0 3 410.558 4.074 50 10 HICAHN O=C1[C@@H]2C(=C([O-])N1c1ccccc1Cl)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000136627837 559277829 /nfs/dbraw/zinc/27/78/29/559277829.db2.gz GZAAGQUPLAXGDE-PWRODBHTSA-N 0 3 420.852 4.097 50 10 HICAHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@@H]2C(=O)N1c1ccccc1Cl ZINC000136627837 559277830 /nfs/dbraw/zinc/27/78/30/559277830.db2.gz GZAAGQUPLAXGDE-PWRODBHTSA-N 0 3 420.852 4.097 50 10 HICAHN CN(C)c1cc(NCCN2CCCCCC2)c2c3c1noc3-c1ccccc1C2=O ZINC000006737856 569106287 /nfs/dbraw/zinc/10/62/87/569106287.db2.gz FGYXTVKSEZJPMM-UHFFFAOYSA-N 0 3 404.514 4.393 50 10 HICAHN CCOc1ccc(C2=NC3(CCN(CC)CC3)N[C@@H](c3cccc(OC)c3O)C2)cc1 ZINC000065298246 569219199 /nfs/dbraw/zinc/21/91/99/569219199.db2.gz PBWSJOFBORUKIU-JOCHJYFZSA-N 0 3 423.557 4.135 50 10 HICAHN CCN1CCC2(CC1)N=C(c1ccc(Cl)cc1)C[C@@H](c1cccc(OC)c1O)N2 ZINC000065298177 569219283 /nfs/dbraw/zinc/21/92/83/569219283.db2.gz INZBKAWBSKTSHY-FQEVSTJZSA-N 0 3 413.949 4.390 50 10 HICAHN C[C@@H]1C[C@H](C)CN(c2cc(NCCN(C)C)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000006737849 132314065 /nfs/dbraw/zinc/31/40/65/132314065.db2.gz OIBFESLJIFHFLF-IYBDPMFKSA-N 0 3 418.541 4.495 50 10 HICAHN CCOC(=O)C1(Cc2ccc(Cl)cc2)CC[NH+](Cc2ccc(OC)cc2[O-])CC1 ZINC000011816712 558280085 /nfs/dbraw/zinc/28/00/85/558280085.db2.gz BGOWQKLLNQHRFY-UHFFFAOYSA-N 0 3 417.933 4.442 50 10 HICAHN O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000011873554 558291505 /nfs/dbraw/zinc/29/15/05/558291505.db2.gz RMOBAGYFOMECMG-IBGZPJMESA-N 0 3 403.482 4.430 50 10 HICAHN O=C(Nc1ccccc1Oc1cccnc1)[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000011873554 558291507 /nfs/dbraw/zinc/29/15/07/558291507.db2.gz RMOBAGYFOMECMG-IBGZPJMESA-N 0 3 403.482 4.430 50 10 HICAHN Cc1cc(C)n(-c2ccc(NC(=O)[C@H]3CCCCN3Cc3ccccc3O)cc2)n1 ZINC000019148124 558847030 /nfs/dbraw/zinc/84/70/30/558847030.db2.gz AUUWLCTZOLMQKO-JOCHJYFZSA-N 0 3 404.514 4.188 50 10 HICAHN CN(C)c1ccc([C@@H](CNC(=O)c2cccc(C(F)(F)F)c2)N2CCCC2)cc1 ZINC000005097978 559245203 /nfs/dbraw/zinc/24/52/03/559245203.db2.gz PLGNUWABYKGAPR-HXUWFJFHSA-N 0 3 405.464 4.338 50 10 HICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@H]3C2=O)c(C)c1 ZINC000102729490 560822140 /nfs/dbraw/zinc/82/21/40/560822140.db2.gz BLQLYXPJSHXHPC-RJGXRXQPSA-N 0 3 414.461 4.060 50 10 HICAHN COc1ccc([C@@H]([NH2+]Cc2ccccc2CN2CCOCC2)c2ccccc2)c([O-])c1 ZINC000095940768 568661680 /nfs/dbraw/zinc/66/16/80/568661680.db2.gz KHPJBQZMHZIIAN-SANMLTNESA-N 0 3 418.537 4.112 50 10 HICAHN COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3cc(Cl)ccc3O)C[C@H]21 ZINC000010214535 571297018 /nfs/dbraw/zinc/29/70/18/571297018.db2.gz INNHUEXUOIFJKN-GOSISDBHSA-N 0 3 413.905 4.020 50 10 HICAHN C[C@H]1C[C@H](C)CN(c2cc(NCCN(C)C)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000006737850 132314063 /nfs/dbraw/zinc/31/40/63/132314063.db2.gz OIBFESLJIFHFLF-HOTGVXAUSA-N 0 3 418.541 4.495 50 10 HICAHN COc1cccc(CN2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)c1O ZINC000020780827 558412750 /nfs/dbraw/zinc/41/27/50/558412750.db2.gz XRDUOVACHRGKHS-IBGZPJMESA-N 0 3 424.570 4.201 50 10 HICAHN COc1cccc(C[N@@H+]2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)c1[O-] ZINC000020780827 558412753 /nfs/dbraw/zinc/41/27/53/558412753.db2.gz XRDUOVACHRGKHS-IBGZPJMESA-N 0 3 424.570 4.201 50 10 HICAHN COc1cccc(C[N@H+]2CCC[C@H](c3nnc(SCc4ccccc4)n3C)C2)c1[O-] ZINC000020780827 558412756 /nfs/dbraw/zinc/41/27/56/558412756.db2.gz XRDUOVACHRGKHS-IBGZPJMESA-N 0 3 424.570 4.201 50 10 HICAHN COc1cc(C2=NN3[C@@H](C2)c2ccccc2OC32CCN(C(C)C)CC2)ccc1O ZINC000004903194 559200121 /nfs/dbraw/zinc/20/01/21/559200121.db2.gz PDNPJICNZWAMBS-FQEVSTJZSA-N 0 3 407.514 4.145 50 10 HICAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@@H]43)CC2)cc1 ZINC000061991182 560564712 /nfs/dbraw/zinc/56/47/12/560564712.db2.gz NEMYITZDZJMTDV-XRDLKFBZSA-N 0 3 424.585 4.131 50 10 HICAHN CCOC(=O)c1c(CN(CC)CC)n(-c2ccccc2)c2ccc([O-])c(C[NH+](C)C)c21 ZINC000001422611 568938394 /nfs/dbraw/zinc/93/83/94/568938394.db2.gz VFFMWXAUNWCOQC-UHFFFAOYSA-N 0 3 423.557 4.416 50 10 HICAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4cc5ccccc5o4)C3)CC2)cc1 ZINC000019842305 846373815 /nfs/dbraw/zinc/37/38/15/846373815.db2.gz GFEFCLVDRRCTEK-JOCHJYFZSA-N 0 3 405.542 4.228 50 10 HICAHN COc1cccc(-c2ccc([O-])c(C[NH+]3CCN(C/C=C/c4ccccc4)CC3)c2)n1 ZINC000023362111 525714412 /nfs/dbraw/zinc/71/44/12/525714412.db2.gz FDYKWWUHOSWGRY-RMKNXTFCSA-N 0 3 415.537 4.294 50 10 HICAHN COc1ccc(N2CCN([C@@H]3CCCN(C/C=C/c4ccc(F)cc4)C3)CC2)cc1 ZINC000020992920 558426177 /nfs/dbraw/zinc/42/61/77/558426177.db2.gz QPKXPUSVYSEANP-JWZSXRADSA-N 0 3 409.549 4.134 50 10 HICAHN CCOc1cccc([C@@H]2CC(c3ccc(OC)cc3)=NC3(CCN(CC)CC3)N2)c1O ZINC000065298373 569219334 /nfs/dbraw/zinc/21/93/34/569219334.db2.gz VYQQQCXQSNBGEO-QFIPXVFZSA-N 0 3 423.557 4.135 50 10 HICAHN CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCCN(Cc2cccc(OC)c2O)C1 ZINC000011662149 558265914 /nfs/dbraw/zinc/26/59/14/558265914.db2.gz IVMZQFMGAPFRSX-QHCPKHFHSA-N 0 3 419.468 4.067 50 10 HICAHN CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCC[N@H+](Cc2cccc(OC)c2[O-])C1 ZINC000011662149 558265915 /nfs/dbraw/zinc/26/59/15/558265915.db2.gz IVMZQFMGAPFRSX-QHCPKHFHSA-N 0 3 419.468 4.067 50 10 HICAHN CCOC(=O)[C@]1(Cc2ccc(F)cc2F)CCC[N@@H+](Cc2cccc(OC)c2[O-])C1 ZINC000011662149 558265918 /nfs/dbraw/zinc/26/59/18/558265918.db2.gz IVMZQFMGAPFRSX-QHCPKHFHSA-N 0 3 419.468 4.067 50 10 HICAHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C(=O)N1c1cccc(Cl)c1 ZINC000013582340 558545174 /nfs/dbraw/zinc/54/51/74/558545174.db2.gz VVTBDKZUBGFWKV-NJDAHSKKSA-N 0 3 420.852 4.097 50 10 HICAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@@H]43)CC2)cc1 ZINC000061992866 560568773 /nfs/dbraw/zinc/56/87/73/560568773.db2.gz VIPKOQORFVPTBM-HLMLHLEXSA-N 0 3 424.585 4.276 50 10 HICAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCCC(C)=C5C[C@H]34)CC2)cc1 ZINC000061992867 560568788 /nfs/dbraw/zinc/56/87/88/560568788.db2.gz VIPKOQORFVPTBM-MWXBQQNOSA-N 0 3 424.585 4.276 50 10 HICAHN Cc1ccc(C2=NC3(CC[NH2+]CC3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298097 569219279 /nfs/dbraw/zinc/21/92/79/569219279.db2.gz KJXXSMZLHVJQSD-LJQANCHMSA-N 0 3 414.347 4.067 50 10 HICAHN COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccccc3O)C[C@@H]21 ZINC000007596798 569287794 /nfs/dbraw/zinc/28/77/94/569287794.db2.gz IMIPBUPVQGOOOH-FQEVSTJZSA-N 0 3 407.514 4.145 50 10 HICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@]3(C)C2=O)cc1 ZINC000245298194 571223591 /nfs/dbraw/zinc/22/35/91/571223591.db2.gz YGVZHYKKKOYDPE-SLSDLSHTSA-N 0 3 414.461 4.142 50 10 HICAHN CCCN1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3ccccc3O)=NN12 ZINC000010214472 571296812 /nfs/dbraw/zinc/29/68/12/571296812.db2.gz IIYGJTLOFKHISU-HXUWFJFHSA-N 0 3 407.514 4.146 50 10 HICAHN COc1cccc2c1OC1(CCN(C)CC1)N1N=C(c3cc(Cl)ccc3O)C[C@@H]21 ZINC000010214534 571296948 /nfs/dbraw/zinc/29/69/48/571296948.db2.gz INNHUEXUOIFJKN-SFHVURJKSA-N 0 3 413.905 4.020 50 10 HICAHN COc1ccc(N2CCN([C@@H]3CCCN(C/C=C/c4ccccc4OC)C3)CC2)cc1 ZINC000020324038 558355328 /nfs/dbraw/zinc/35/53/28/558355328.db2.gz RGVFFYLFCJQCNC-GGXQVSFTSA-N 0 3 421.585 4.004 50 10 HICAHN CCCN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccc(O)c(OC)c3)=NN12 ZINC000005093521 559244256 /nfs/dbraw/zinc/24/42/56/559244256.db2.gz UWOAFXYTQCWNTR-HXUWFJFHSA-N 0 3 407.514 4.146 50 10 HICAHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@@H]3C2=O)cc1 ZINC000230033816 568803087 /nfs/dbraw/zinc/80/30/87/568803087.db2.gz NVMAYDQLCQMJDL-YTFSRNRJSA-N 0 3 414.461 4.006 50 10 HICAHN C[C@@H]1C[C@@H](C)CN(CCNc2cc(N(C)C)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000006737865 569106293 /nfs/dbraw/zinc/10/62/93/569106293.db2.gz LBZWGYBTLCKFFV-HZPDHXFCSA-N 0 3 418.541 4.495 50 10 HICAHN COc1cccc([C@@H]2CC(c3ccc(F)cc3)=NC3(CCN(C(C)C)CC3)N2)c1O ZINC000065298198 569219224 /nfs/dbraw/zinc/21/92/24/569219224.db2.gz FTCJWPBBRDWRME-NRFANRHFSA-N 0 3 411.521 4.264 50 10 HICAHN CCCCOc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963232 571190181 /nfs/dbraw/zinc/19/01/81/571190181.db2.gz LNUSVBBZBOPLCJ-RUZDIDTESA-N 0 3 421.585 4.425 50 10 HICAHN COc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009137269 536741846 /nfs/dbraw/zinc/74/18/46/536741846.db2.gz XELIYAFROYUKQG-DEOSSOPVSA-N 0 3 407.558 4.035 50 10 HICAHN CCCN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccc(O)c(OC)c3)=NN12 ZINC000005093519 559244294 /nfs/dbraw/zinc/24/42/94/559244294.db2.gz UWOAFXYTQCWNTR-FQEVSTJZSA-N 0 3 407.514 4.146 50 10 HICAHN CC1CCN(CCNc2cc(N(C)C)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000006737857 569106345 /nfs/dbraw/zinc/10/63/45/569106345.db2.gz CTZYUHFHEDMVAS-UHFFFAOYSA-N 0 3 404.514 4.249 50 10 HICAHN C[C@@H]1CCCN(CCNc2cc(N(C)C)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000006737861 569106380 /nfs/dbraw/zinc/10/63/80/569106380.db2.gz LDMWCYXXLLLJOU-OAHLLOKOSA-N 0 3 404.514 4.249 50 10 HICAHN Cc1oc2ccc(O)c(CN3CCN(C)CC3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000019794011 569430138 /nfs/dbraw/zinc/43/01/38/569430138.db2.gz OXGRMIYBNVRGFB-UHFFFAOYSA-N 0 3 407.514 4.063 50 10 HICAHN O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000011873555 558291420 /nfs/dbraw/zinc/29/14/20/558291420.db2.gz RMOBAGYFOMECMG-LJQANCHMSA-N 0 3 403.482 4.430 50 10 HICAHN O=C(Nc1ccccc1Oc1cccnc1)[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000011873555 558291422 /nfs/dbraw/zinc/29/14/22/558291422.db2.gz RMOBAGYFOMECMG-LJQANCHMSA-N 0 3 403.482 4.430 50 10 HICAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4[nH]c5ccccc5c4C)C3)CC2)cc1 ZINC000020271013 558352878 /nfs/dbraw/zinc/35/28/78/558352878.db2.gz XXUYBAVTKIGQBD-JOCHJYFZSA-N 0 3 418.585 4.272 50 10 HICAHN [O-]c1ccc2ccncc2c1C[NH+]1CCN(Cc2csc(-c3ccsc3)n2)CC1 ZINC000022934630 558525763 /nfs/dbraw/zinc/52/57/63/558525763.db2.gz JCUJXFFWJDUNFD-UHFFFAOYSA-N 0 3 422.579 4.443 50 10 HICAHN COc1ccc(OC)c(-c2ccc([O-])c(C[NH+]3CCN(c4ccccc4)CC3)c2)c1 ZINC000055154940 558874419 /nfs/dbraw/zinc/87/44/19/558874419.db2.gz YMZVMQYBEMFHOX-UHFFFAOYSA-N 0 3 404.510 4.399 50 10 HICAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4ccc(SC)cc4)C3)CC2)cc1 ZINC000019595665 558946050 /nfs/dbraw/zinc/94/60/50/558946050.db2.gz BBMDHIXPEOUTHM-QFIPXVFZSA-N 0 3 411.615 4.204 50 10 HICAHN CCN1CCC2(CC1)Oc1ccc(Cl)cc1[C@@H]1CC(c3cc(O)ccc3O)=NN12 ZINC000007596791 569287797 /nfs/dbraw/zinc/28/77/97/569287797.db2.gz IVYVSFSBMSQZET-IBGZPJMESA-N 0 3 413.905 4.107 50 10 HICAHN COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccc(O)cc3)C[C@H]21 ZINC000010214591 571296933 /nfs/dbraw/zinc/29/69/33/571296933.db2.gz PWJKIAOTSYUMTQ-OAQYLSRUSA-N 0 3 407.514 4.145 50 10 HICAHN CCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009137807 132336418 /nfs/dbraw/zinc/33/64/18/132336418.db2.gz OWGHFTJPKXOTRV-VWLOTQADSA-N 0 3 421.585 4.425 50 10 HICAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4ccc(F)cc4Cl)C3)CC2)cc1 ZINC000022851580 558516938 /nfs/dbraw/zinc/51/69/38/558516938.db2.gz CTSAWNAZQBOORC-NRFANRHFSA-N 0 3 417.956 4.274 50 10 HICAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@H]34)CC2)cc1 ZINC000061991183 560564667 /nfs/dbraw/zinc/56/46/67/560564667.db2.gz NEMYITZDZJMTDV-DNNHASFKSA-N 0 3 424.585 4.131 50 10 HICAHN Oc1ccccc1CN(Cc1ccco1)C[C@@H](O)COCc1ccc(Cl)cc1 ZINC000006082930 568996499 /nfs/dbraw/zinc/99/64/99/568996499.db2.gz CTVPWOGGAJWDEK-HXUWFJFHSA-N 0 3 401.890 4.219 50 10 HICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@@]3(C)C2=O)cc1 ZINC000006721179 569099029 /nfs/dbraw/zinc/09/90/29/569099029.db2.gz YGVZHYKKKOYDPE-WRALFONMSA-N 0 3 414.461 4.142 50 10 HICAHN CCOc1ccc(C2=NC3(CC[NH+](C)CC3)N[C@@H](c3cc(Cl)ccc3[O-])C2)cc1 ZINC000065298005 569219302 /nfs/dbraw/zinc/21/93/02/569219302.db2.gz MOYMXBJHIAOKKU-OAQYLSRUSA-N 0 3 413.949 4.390 50 10 HICAHN CCOc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000013007689 569406644 /nfs/dbraw/zinc/40/66/44/569406644.db2.gz ZZVMVJRZRKRNCZ-QHCPKHFHSA-N 0 3 407.558 4.035 50 10 HICAHN COc1ccc(N2CCN([C@H]3CCCN(C/C=C/c4ccccc4OC)C3)CC2)cc1 ZINC000020324045 558355300 /nfs/dbraw/zinc/35/53/00/558355300.db2.gz RGVFFYLFCJQCNC-LNJOJYBOSA-N 0 3 421.585 4.004 50 10 HICAHN CN(C)CCOC(=O)CCCCCN1C(=O)S/C(=C/c2ccccc2)C1=S ZINC000005010059 559227855 /nfs/dbraw/zinc/22/78/55/559227855.db2.gz HTULTZFUZRYBDZ-BMRADRMJSA-N 0 3 406.573 4.189 50 10 HICAHN COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC=C(C)C5=C[C@H]34)CC2)cc1 ZINC000061996996 560568849 /nfs/dbraw/zinc/56/88/49/560568849.db2.gz 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CC(C)Oc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1 ZINC000013007684 569406732 /nfs/dbraw/zinc/40/67/32/569406732.db2.gz BSQNNCVZLOKKKG-VWLOTQADSA-N 0 3 421.585 4.423 50 10 HICAHN CN1CCCc2cc([C@H](CNC(=O)CCc3ccccc3)N3CCCCC3)ccc21 ZINC000009137659 536397605 /nfs/dbraw/zinc/39/76/05/536397605.db2.gz OSLDWRLGDROQOZ-VWLOTQADSA-N 0 3 405.586 4.345 50 10 HICAHN COc1ccc(/C=C/CN2CCC[C@@H](N3CCN(c4ccc(OC)cc4)CC3)C2)cc1 ZINC000019795183 558284300 /nfs/dbraw/zinc/28/43/00/558284300.db2.gz QBVSDFMGMRUPGN-ISTCRNMPSA-N 0 3 421.585 4.004 50 10 HICAHN COc1cc(C2=NN3[C@H](C2)c2ccccc2OC32CCN(C(C)C)CC2)ccc1O ZINC000004903200 559200136 /nfs/dbraw/zinc/20/01/36/559200136.db2.gz PDNPJICNZWAMBS-HXUWFJFHSA-N 0 3 407.514 4.145 50 10 HICAHN O=C1c2ccccc2-c2onc3c2c1c(NCCN1CCCC1)cc3N1CCCC1 ZINC000004961914 559217907 /nfs/dbraw/zinc/21/79/07/559217907.db2.gz YXOUAPPXVXQYPQ-UHFFFAOYSA-N 0 3 402.498 4.147 50 10 HICAHN C[C@@H]1C[C@H](C)CN(CCNc2cc(N(C)C)c3noc4c3c2C(=O)c2ccccc2-4)C1 ZINC000006737863 569106341 /nfs/dbraw/zinc/10/63/41/569106341.db2.gz LBZWGYBTLCKFFV-IYBDPMFKSA-N 0 3 418.541 4.495 50 10 HICAHN O=C(CCCc1ccccc1)Nc1ccnn1C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000012835941 558478081 /nfs/dbraw/zinc/47/80/81/558478081.db2.gz DNCFRCGVCLWQHW-UHFFFAOYSA-N 0 3 418.541 4.387 50 10 HICAHN CCOC(=O)C1(Cc2ccccc2Cl)CCN(Cc2cc(OC)ccc2O)CC1 ZINC000014958571 558683105 /nfs/dbraw/zinc/68/31/05/558683105.db2.gz FDUFUUKKLHENGO-UHFFFAOYSA-N 0 3 417.933 4.442 50 10 HICAHN COc1ccc(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC=C(C)C5=C[C@@H]43)CC2)cc1 ZINC000061996995 560568832 /nfs/dbraw/zinc/56/88/32/560568832.db2.gz FQPQZNXUZPLMNR-HLMLHLEXSA-N 0 3 422.569 4.052 50 10 HICAHN CCN1CCC2(CC1)N=C(c1ccc(Cl)cc1)C[C@H](c1cccc(OC)c1O)N2 ZINC000065298179 569219181 /nfs/dbraw/zinc/21/91/81/569219181.db2.gz INZBKAWBSKTSHY-HXUWFJFHSA-N 0 3 413.949 4.390 50 10 HICAHN CCCCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008963231 571190041 /nfs/dbraw/zinc/19/00/41/571190041.db2.gz LNUSVBBZBOPLCJ-VWLOTQADSA-N 0 3 421.585 4.425 50 10 HICAHN COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3ccc(O)cc3)C[C@@H]21 ZINC000010214590 571296987 /nfs/dbraw/zinc/29/69/87/571296987.db2.gz PWJKIAOTSYUMTQ-NRFANRHFSA-N 0 3 407.514 4.145 50 10 HICAHN COc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137738 536998201 /nfs/dbraw/zinc/99/82/01/536998201.db2.gz ZZUBCNCFCVGQHS-QHCPKHFHSA-N 0 3 407.558 4.035 50 10 HICAHN COc1cccc(-n2c(SC)nnc2C2CC[NH+](Cc3ccccc3[O-])CC2)c1 ZINC000012024652 558309907 /nfs/dbraw/zinc/30/99/07/558309907.db2.gz CIZFUAZDXQULMZ-UHFFFAOYSA-N 0 3 410.543 4.083 50 10 HICAHN COc1cccc([O-])c1C[NH+]1CCC(CCC(=O)NCc2cccc(Cl)c2)CC1 ZINC000012590879 558435721 /nfs/dbraw/zinc/43/57/21/558435721.db2.gz KOCLSXVAYWZCLS-UHFFFAOYSA-N 0 3 416.949 4.363 50 10 HICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@H]3C2=O)c(C)c1 ZINC000102729494 560822237 /nfs/dbraw/zinc/82/22/37/560822237.db2.gz BLQLYXPJSHXHPC-XPWALMASSA-N 0 3 414.461 4.060 50 10 HICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)c(C)c1 ZINC000245324881 569055759 /nfs/dbraw/zinc/05/57/59/569055759.db2.gz BLQLYXPJSHXHPC-DNVJHFABSA-N 0 3 414.461 4.060 50 10 HICAHN CCOc1cccc([C@H]2CC(c3ccc(C)cc3)=NC3(CCN(CC)CC3)N2)c1O ZINC000065298323 569219255 /nfs/dbraw/zinc/21/92/55/569219255.db2.gz USJWPWLXXQGWSG-JOCHJYFZSA-N 0 3 407.558 4.435 50 10 HICAHN CCOc1ccc(C2=NC3(CCN(CC)CC3)N[C@H](c3cccc(OC)c3O)C2)cc1 ZINC000065298245 569219274 /nfs/dbraw/zinc/21/92/74/569219274.db2.gz PBWSJOFBORUKIU-QFIPXVFZSA-N 0 3 423.557 4.135 50 10 HICAHN CCOc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCC1 ZINC000016838204 569264076 /nfs/dbraw/zinc/26/40/76/569264076.db2.gz BCGQVPMNFLHPCF-QHCPKHFHSA-N 0 3 407.558 4.035 50 10 HICAHN CC(C)Oc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1 ZINC000013007682 569406689 /nfs/dbraw/zinc/40/66/89/569406689.db2.gz BSQNNCVZLOKKKG-RUZDIDTESA-N 0 3 421.585 4.423 50 10 HICAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccc(F)cc4Cl)C3)CC2)cc1 ZINC000022851579 558516822 /nfs/dbraw/zinc/51/68/22/558516822.db2.gz CTSAWNAZQBOORC-OAQYLSRUSA-N 0 3 417.956 4.274 50 10 HICAHN O=C1C2ON(c3ccccc3)[C@H](c3ccccc3O)[C@H]2C(=O)N1c1ccccc1Cl ZINC000013643974 558556239 /nfs/dbraw/zinc/55/62/39/558556239.db2.gz GZAAGQUPLAXGDE-NJDAHSKKSA-N 0 3 420.852 4.097 50 10 HICAHN [O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2nccs2)CC1 ZINC000014227520 558638965 /nfs/dbraw/zinc/63/89/65/558638965.db2.gz IDYDGWIFEXJPSG-UHFFFAOYSA-N 0 3 404.333 4.087 50 10 HICAHN COc1ccc2ccc([O-])c(C[NH+]3CCC(C(=O)NCc4ccccc4)CC3)c2c1 ZINC000016876561 558808770 /nfs/dbraw/zinc/80/87/70/558808770.db2.gz UGUBAWMVYQTSKO-UHFFFAOYSA-N 0 3 404.510 4.082 50 10 HICAHN [O-]c1ccc(-c2ccc3c(c2)OCO3)cc1C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000055244755 558877267 /nfs/dbraw/zinc/87/72/67/558877267.db2.gz CVSIOCQRIHSBEV-UHFFFAOYSA-N 0 3 406.457 4.249 50 10 HICAHN CN(C)[C@@H](CNC(=O)c1ccc(C(F)(F)F)cc1)c1ccc2c(c1)CCCN2C ZINC000013008163 569406832 /nfs/dbraw/zinc/40/68/32/569406832.db2.gz WNXGZWYKXSHOOQ-FQEVSTJZSA-N 0 3 405.464 4.121 50 10 HICAHN COc1cc(C2=NN3[C@H](C2)c2cc(Cl)ccc2OC32CCN(C)CC2)ccc1O ZINC000010214245 571296835 /nfs/dbraw/zinc/29/68/35/571296835.db2.gz RPCSFYKPHOSCBI-GOSISDBHSA-N 0 3 413.905 4.020 50 10 HICAHN CN(C)c1ccc(CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1 ZINC000014981315 558691726 /nfs/dbraw/zinc/69/17/26/558691726.db2.gz BLVXUJDFFNVLEV-UHFFFAOYSA-N 0 3 405.464 4.006 50 10 HICAHN O=C(Nc1cccc(N2CCN(CC3CC3)CC2)c1)c1cccc(C(F)(F)F)c1 ZINC000058014395 558895276 /nfs/dbraw/zinc/89/52/76/558895276.db2.gz HXGLIZDJXJJGNB-UHFFFAOYSA-N 0 3 403.448 4.490 50 10 HICAHN CCN1CCC2(CC1)N=C(c1ccc(C)c(C)c1)C[C@@H](c1cccc(OC)c1O)N2 ZINC000065298306 569219202 /nfs/dbraw/zinc/21/92/02/569219202.db2.gz PSWZHFZMWNSDGC-QFIPXVFZSA-N 0 3 407.558 4.353 50 10 HICAHN Cc1ccc(C2=NC3(CC[NH2+]CC3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298096 569219221 /nfs/dbraw/zinc/21/92/21/569219221.db2.gz KJXXSMZLHVJQSD-IBGZPJMESA-N 0 3 414.347 4.067 50 10 HICAHN COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3cc(C)ccc3O)C[C@@H]21 ZINC000010214517 571296901 /nfs/dbraw/zinc/29/69/01/571296901.db2.gz CVLBIXVJPDBDFO-NRFANRHFSA-N 0 3 421.541 4.453 50 10 HICAHN CCCCN(Cc1ccccc1)C(=O)C1CC[NH+](Cc2cccc(OC)c2[O-])CC1 ZINC000004434967 558558333 /nfs/dbraw/zinc/55/83/33/558558333.db2.gz TXRXLZUBBHDPGZ-UHFFFAOYSA-N 0 3 410.558 4.442 50 10 HICAHN CCOc1ccc2ccccc2c1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005097693 559245233 /nfs/dbraw/zinc/24/52/33/559245233.db2.gz RFDRPGQJGRCGER-JOCHJYFZSA-N 0 3 405.542 4.337 50 10 HICAHN CCOc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCCC2)cc1 ZINC000013007771 569406617 /nfs/dbraw/zinc/40/66/17/569406617.db2.gz JFGDCOZPGSUMMF-XMMPIXPASA-N 0 3 407.558 4.035 50 10 HICAHN COc1cccc(C[NH2+]CC2(N(C)Cc3ccccc3)Cc3ccccc3C2)c1[O-] ZINC000019789826 569429828 /nfs/dbraw/zinc/42/98/28/569429828.db2.gz BNGHJNHOWJYGBH-UHFFFAOYSA-N 0 3 402.538 4.160 50 10 HICAHN CCN1CCC2(CC1)Oc1c(OC)cccc1[C@H]1CC(c3cc(C)ccc3O)=NN12 ZINC000010214501 571296853 /nfs/dbraw/zinc/29/68/53/571296853.db2.gz UTWWQEARKRCPHO-HXUWFJFHSA-N 0 3 407.514 4.065 50 10 HICAHN C[C@H]1CCCN(c2cc(NCCN(C)C)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000004961913 132296913 /nfs/dbraw/zinc/29/69/13/132296913.db2.gz INQVVNGVYBAURN-HNNXBMFYSA-N 0 3 404.514 4.249 50 10 HICAHN Cc1c([C@@H](C)NC2CCN(c3ccc4c(c3)OCO4)CC2)cnn1-c1cccc(F)c1 ZINC000011821207 132351178 /nfs/dbraw/zinc/35/11/78/132351178.db2.gz UOLDXCKRPKJRAE-MRXNPFEDSA-N 0 3 422.504 4.368 50 10 HICAHN Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3CCCCN3Cc3ccccc3O)cc2)n1 ZINC000019148121 558847088 /nfs/dbraw/zinc/84/70/88/558847088.db2.gz AUUWLCTZOLMQKO-QFIPXVFZSA-N 0 3 404.514 4.188 50 10 HICAHN CN(C)c1ccc([C@H](CNC(=O)Cc2cccc3ccccc32)N2CCCC2)cc1 ZINC000005098059 568453966 /nfs/dbraw/zinc/45/39/66/568453966.db2.gz FOMKRRBOEZOTSW-VWLOTQADSA-N 0 3 401.554 4.402 50 10 HICAHN CC1(C)CC(NCc2c([O-])c(Cl)cc3c4c(c(=O)oc32)CCCC4)CC(C)(C)[NH2+]1 ZINC000006759617 569113062 /nfs/dbraw/zinc/11/30/62/569113062.db2.gz LGIIVGOPWLOAHP-UHFFFAOYSA-N 0 3 418.965 4.430 50 10 HICAHN CC1(C)CC([NH2+]Cc2c([O-])c(Cl)cc3c4c(c(=O)oc32)CCCC4)CC(C)(C)N1 ZINC000006759617 569113063 /nfs/dbraw/zinc/11/30/63/569113063.db2.gz LGIIVGOPWLOAHP-UHFFFAOYSA-N 0 3 418.965 4.430 50 10 HICAHN CCOc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1 ZINC000016838238 569264087 /nfs/dbraw/zinc/26/40/87/569264087.db2.gz JCFYDZXCEXPKDD-DEOSSOPVSA-N 0 3 407.558 4.035 50 10 HICAHN COc1cccc2c1OC1(CCN(C(C)C)CC1)N1N=C(c3cc(C)ccc3O)C[C@H]21 ZINC000010214519 571296831 /nfs/dbraw/zinc/29/68/31/571296831.db2.gz CVLBIXVJPDBDFO-OAQYLSRUSA-N 0 3 421.541 4.453 50 10 HICAHN C[C@@H]1CCCN(c2cc(NCCN(C)C)c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000004961912 132296961 /nfs/dbraw/zinc/29/69/61/132296961.db2.gz INQVVNGVYBAURN-OAHLLOKOSA-N 0 3 404.514 4.249 50 10 HICAHN CCOc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CCCCC1 ZINC000009137388 132336415 /nfs/dbraw/zinc/33/64/15/132336415.db2.gz IBTIWSHBRQQDJE-DEOSSOPVSA-N 0 3 421.585 4.425 50 10 HICAHN Cc1ccc(OCC(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCCCC2)cc1 ZINC000009137968 132336522 /nfs/dbraw/zinc/33/65/22/132336522.db2.gz FUSFZQLUFMNMKJ-VWLOTQADSA-N 0 3 421.585 4.100 50 10 HICAHN COc1ccc(N2CCN([C@@H]3CCCN(Cc4ccc(Cl)c(F)c4)C3)CC2)cc1 ZINC000020234238 558350423 /nfs/dbraw/zinc/35/04/23/558350423.db2.gz DBSDWFUDLSPVHF-HXUWFJFHSA-N 0 3 417.956 4.274 50 10 HICAHN CCOc1ccc2ccccc2c1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005097692 559245161 /nfs/dbraw/zinc/24/51/61/559245161.db2.gz RFDRPGQJGRCGER-QFIPXVFZSA-N 0 3 405.542 4.337 50 10 HICAHN Cc1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4ccccc4O)[C@]3(C)C2=O)cc1 ZINC000006721177 568457986 /nfs/dbraw/zinc/45/79/86/568457986.db2.gz YGVZHYKKKOYDPE-HWBMXIPRSA-N 0 3 414.461 4.142 50 10 HICAHN CNC(=O)c1ccc(C[N@H+](C)Cc2c([O-])ccc3cc(Br)ccc32)cc1 ZINC000008188501 568980852 /nfs/dbraw/zinc/98/08/52/568980852.db2.gz BELJROPUZNRLSW-UHFFFAOYSA-N 0 3 413.315 4.300 50 10 HICAHN CNC(=O)c1ccc(C[N@@H+](C)Cc2c([O-])ccc3cc(Br)ccc32)cc1 ZINC000008188501 568980853 /nfs/dbraw/zinc/98/08/53/568980853.db2.gz BELJROPUZNRLSW-UHFFFAOYSA-N 0 3 413.315 4.300 50 10 HICAHN CCOc1cccc([C@H]2CC(c3cccc(OC)c3)=NC3(CCN(CC)CC3)N2)c1O ZINC000065298404 569219319 /nfs/dbraw/zinc/21/93/19/569219319.db2.gz DUYJJQYZKSHRJD-JOCHJYFZSA-N 0 3 423.557 4.135 50 10 HICAHN CN1CCc2cc([C@@H](CNC(=O)c3ccccc3C(F)(F)F)N3CCCC3)ccc21 ZINC000008963285 571190315 /nfs/dbraw/zinc/19/03/15/571190315.db2.gz RIENEXVEZZKSRK-OAQYLSRUSA-N 0 3 417.475 4.265 50 10 HICAHN CCCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccccc3O)=NN12 ZINC000010214469 571296807 /nfs/dbraw/zinc/29/68/07/571296807.db2.gz IIYGJTLOFKHISU-FQEVSTJZSA-N 0 3 407.514 4.146 50 10 HICAHN COc1cc(C2=NN3[C@@H](C2)c2cc(Cl)ccc2OC32CCN(C)CC2)ccc1O ZINC000010214242 571296875 /nfs/dbraw/zinc/29/68/75/571296875.db2.gz RPCSFYKPHOSCBI-SFHVURJKSA-N 0 3 413.905 4.020 50 10 HICAHN CCCN1CCC2(CC1)Oc1c(OC)cccc1[C@@H]1CC(c3ccc(O)cc3)=NN12 ZINC000010214586 571296975 /nfs/dbraw/zinc/29/69/75/571296975.db2.gz HVRSPGFUPRUUFG-NRFANRHFSA-N 0 3 407.514 4.146 50 10 HICAHN COc1ccc(N2CCN([C@H]3CCCN(Cc4cc5ccccc5o4)C3)CC2)cc1 ZINC000019842308 846373558 /nfs/dbraw/zinc/37/35/58/846373558.db2.gz GFEFCLVDRRCTEK-QFIPXVFZSA-N 0 3 405.542 4.228 50 10 HICAHN [O-]c1ccc2cc(Br)ccc2c1C[NH+]1CCN(c2ccccc2O)CC1 ZINC000012787131 132367317 /nfs/dbraw/zinc/36/73/17/132367317.db2.gz JBUWPYUYQBWKFB-UHFFFAOYSA-N 0 3 413.315 4.336 50 10 HICAHN [O-]c1ccc(-c2ccccn2)cc1CN1CC[NH+](C2C3CC4CC(C3)CC2C4)CC1 ZINC000020211508 558347881 /nfs/dbraw/zinc/34/78/81/558347881.db2.gz BPCSEGHMSYZUQR-UHFFFAOYSA-N 0 3 403.570 4.397 50 10 HICAHN CN(C)c1ccc([C@H](CNC(=O)c2cccc(Br)c2)N2CCCC2)cc1 ZINC000005098020 559245214 /nfs/dbraw/zinc/24/52/14/559245214.db2.gz JQHGYBHXLPJRLC-FQEVSTJZSA-N 0 3 416.363 4.082 50 10 HICAHN CCc1ccc(N2C(=O)C3ON(c4ccccc4)[C@H](c4ccccc4O)[C@H]3C2=O)cc1 ZINC000245311354 569055693 /nfs/dbraw/zinc/05/56/93/569055693.db2.gz NVMAYDQLCQMJDL-DNVJHFABSA-N 0 3 414.461 4.006 50 10 HICAHN CCOc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCCCC1 ZINC000013007686 569406662 /nfs/dbraw/zinc/40/66/62/569406662.db2.gz ZZVMVJRZRKRNCZ-HSZRJFAPSA-N 0 3 407.558 4.035 50 10 HICAHN