smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3c4c(c(=O)oc31)CCC4)C2 ZINC000079194110 205060354 /nfs/dbraw/zinc/06/03/54/205060354.db2.gz XOKFJDHQQIGDJM-QKFKETGDSA-N 1 2 367.489 4.388 40 10 FICBLO C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3c4c(c(=O)oc31)CCC4)C2 ZINC000079194110 205060357 /nfs/dbraw/zinc/06/03/57/205060357.db2.gz XOKFJDHQQIGDJM-QKFKETGDSA-N 1 2 367.489 4.388 40 10 FICBLO CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1[nH+]cccc1C ZINC000112114475 570810417 /nfs/dbraw/zinc/81/04/17/570810417.db2.gz XURAWYBPFACCJE-JXAWBTAJSA-N 1 2 352.413 4.418 40 10 FICBLO CC[N@H+](CCCNC(=S)Nc1ccc(OC)cc1)c1ccc(C)cc1 ZINC000225733051 571060353 /nfs/dbraw/zinc/06/03/53/571060353.db2.gz VHASPBOABYZFEI-UHFFFAOYSA-N 1 2 357.523 4.207 40 10 FICBLO CC[N@@H+](CCCNC(=S)Nc1ccc(OC)cc1)c1ccc(C)cc1 ZINC000225733051 571060355 /nfs/dbraw/zinc/06/03/55/571060355.db2.gz VHASPBOABYZFEI-UHFFFAOYSA-N 1 2 357.523 4.207 40 10 FICBLO CC[N@H+](CCCNC(=S)Nc1c(F)cccc1F)c1ccc(C)cc1 ZINC000225734054 571060451 /nfs/dbraw/zinc/06/04/51/571060451.db2.gz OCDBSUIGRWRRKY-UHFFFAOYSA-N 1 2 363.477 4.476 40 10 FICBLO CC[N@@H+](CCCNC(=S)Nc1c(F)cccc1F)c1ccc(C)cc1 ZINC000225734054 571060452 /nfs/dbraw/zinc/06/04/52/571060452.db2.gz OCDBSUIGRWRRKY-UHFFFAOYSA-N 1 2 363.477 4.476 40 10 FICBLO CC[N@H+](CCCNC(=S)Nc1ccc(F)c(F)c1)c1ccc(C)cc1 ZINC000225734093 571060461 /nfs/dbraw/zinc/06/04/61/571060461.db2.gz LPSBZIKMAMSXCN-UHFFFAOYSA-N 1 2 363.477 4.476 40 10 FICBLO CC[N@@H+](CCCNC(=S)Nc1ccc(F)c(F)c1)c1ccc(C)cc1 ZINC000225734093 571060463 /nfs/dbraw/zinc/06/04/63/571060463.db2.gz LPSBZIKMAMSXCN-UHFFFAOYSA-N 1 2 363.477 4.476 40 10 FICBLO O=C(NC/C=C/Br)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000005594123 204217103 /nfs/dbraw/zinc/21/71/03/204217103.db2.gz DBXNUHUBEPEQCO-BJMVGYQFSA-N 1 2 356.223 4.418 40 10 FICBLO CC[C@@H](C)Nc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccccc2)[nH+]1 ZINC000329070238 571109662 /nfs/dbraw/zinc/10/96/62/571109662.db2.gz ZFHOWOJREZOEMZ-CYBMUJFWSA-N 1 2 368.868 4.300 40 10 FICBLO CCN1C(=O)C(=C2C=C(C)[NH+](CCc3ccccc3)C(C)=C2)SC1=S ZINC000584906226 571100924 /nfs/dbraw/zinc/10/09/24/571100924.db2.gz FJHKFAYDQDWAMA-UHFFFAOYSA-N 1 2 370.543 4.487 40 10 FICBLO COc1ccc([NH+]2CCC(N(Cc3cccs3)C(=O)C(C)C)CC2)cc1 ZINC000012144210 570721897 /nfs/dbraw/zinc/72/18/97/570721897.db2.gz ZZDZTRRTPFEXMR-UHFFFAOYSA-N 1 2 372.534 4.410 40 10 FICBLO CC[N@H+](CCCNC(=S)Nc1cccc(OC)c1)c1ccc(C)cc1 ZINC000225733006 571060497 /nfs/dbraw/zinc/06/04/97/571060497.db2.gz ATPPJCJJFAHULQ-UHFFFAOYSA-N 1 2 357.523 4.207 40 10 FICBLO CC[N@@H+](CCCNC(=S)Nc1cccc(OC)c1)c1ccc(C)cc1 ZINC000225733006 571060498 /nfs/dbraw/zinc/06/04/98/571060498.db2.gz ATPPJCJJFAHULQ-UHFFFAOYSA-N 1 2 357.523 4.207 40 10 FICBLO CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000409072346 570719522 /nfs/dbraw/zinc/71/95/22/570719522.db2.gz NBWUOPHJUCPWNR-LDADJPATSA-N 1 2 369.490 4.216 40 10 FICBLO Oc1ccc(Cl)cc1Nc1cc(C2CC2)[nH+]c(NC2CCCCC2)n1 ZINC000328955380 210125564 /nfs/dbraw/zinc/12/55/64/210125564.db2.gz ACLFNYCBAXRJHB-UHFFFAOYSA-N 1 2 358.873 4.045 40 10 FICBLO Oc1c([C@@H](c2cccs2)[NH+]2CCOCC2)cc(Cl)c2cccnc12 ZINC000021486897 220357748 /nfs/dbraw/zinc/35/77/48/220357748.db2.gz FWVVEWDVWDDJEG-KRWDZBQOSA-N 1 2 360.866 4.077 40 10 FICBLO CC[N@H+](CCCNC(=O)c1ccc(C)cc1Cl)c1ccc(OC)cc1 ZINC000225005855 571009749 /nfs/dbraw/zinc/00/97/49/571009749.db2.gz SCBFFOYLMCTUCG-UHFFFAOYSA-N 1 2 360.885 4.303 40 10 FICBLO CC[N@@H+](CCCNC(=O)c1ccc(C)cc1Cl)c1ccc(OC)cc1 ZINC000225005855 571009752 /nfs/dbraw/zinc/00/97/52/571009752.db2.gz SCBFFOYLMCTUCG-UHFFFAOYSA-N 1 2 360.885 4.303 40 10 FICBLO CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1cccc(C)[nH+]1 ZINC000103917458 570772413 /nfs/dbraw/zinc/77/24/13/570772413.db2.gz CJUSABSNRDMEIC-RGEXLXHISA-N 1 2 352.413 4.418 40 10 FICBLO CC[N@H+](CCCNC(=S)Nc1ccc(F)cc1F)c1ccc(C)cc1 ZINC000225733799 571060333 /nfs/dbraw/zinc/06/03/33/571060333.db2.gz GKXCZDOHUNRECN-UHFFFAOYSA-N 1 2 363.477 4.476 40 10 FICBLO CC[N@@H+](CCCNC(=S)Nc1ccc(F)cc1F)c1ccc(C)cc1 ZINC000225733799 571060338 /nfs/dbraw/zinc/06/03/38/571060338.db2.gz GKXCZDOHUNRECN-UHFFFAOYSA-N 1 2 363.477 4.476 40 10 FICBLO C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1c(O)ccc3c4c(c(=O)oc31)CCC4)C2 ZINC000079194102 571090533 /nfs/dbraw/zinc/09/05/33/571090533.db2.gz XOKFJDHQQIGDJM-PSLXWICFSA-N 1 2 367.489 4.388 40 10 FICBLO C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c(O)ccc3c4c(c(=O)oc31)CCC4)C2 ZINC000079194102 571090543 /nfs/dbraw/zinc/09/05/43/571090543.db2.gz XOKFJDHQQIGDJM-PSLXWICFSA-N 1 2 367.489 4.388 40 10 FICBLO Oc1c([C@H](c2cccs2)[NH+]2CCOCC2)cc(Cl)c2cccnc12 ZINC000021486896 220358259 /nfs/dbraw/zinc/35/82/59/220358259.db2.gz FWVVEWDVWDDJEG-QGZVFWFLSA-N 1 2 360.866 4.077 40 10 FICBLO CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)Nc1[nH+]cccc1C ZINC000112116840 263452012 /nfs/dbraw/zinc/45/20/12/263452012.db2.gz WVPIIELZISYMCR-CYVLTUHYSA-N 1 2 364.449 4.287 40 10 FICBLO CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc([NH+](C)C)cc1 ZINC000006625976 570650613 /nfs/dbraw/zinc/65/06/13/570650613.db2.gz FWRHDMVUHVQBPR-PDGQHHTCSA-N 1 2 354.841 4.125 40 10 FICBLO O=C(NC/C=C\Br)Nc1c2ccccc2[nH+]c2ccccc21 ZINC000005010927 219639776 /nfs/dbraw/zinc/63/97/76/219639776.db2.gz DBXNUHUBEPEQCO-YHYXMXQVSA-N 1 2 356.223 4.418 40 10 FICBLO CC[C@H](C)Nc1nc(Nc2cc(Cl)ccc2O)cc(-c2ccccc2)[nH+]1 ZINC000329070240 529702072 /nfs/dbraw/zinc/70/20/72/529702072.db2.gz ZFHOWOJREZOEMZ-ZDUSSCGKSA-N 1 2 368.868 4.300 40 10 FICBLO CC1=NN(c2ccc(C)c(Cl)c2)C(=O)C1=C[NH2+]Nc1ccc(C)cc1 ZINC000408537190 570519167 /nfs/dbraw/zinc/51/91/67/570519167.db2.gz ZLGXBDYQMMTBFZ-BOPFTXTBSA-N 1 2 354.841 4.180 40 10 FICBLO CCCC1=NN(c2ccc(OC)cc2)C(=O)C1=C(C)Nc1cccc(C)[nH+]1 ZINC000103917452 570772305 /nfs/dbraw/zinc/77/23/05/570772305.db2.gz OAMUAUUQNCQTKT-HKWRFOASSA-N 1 2 364.449 4.287 40 10 FICBLO