smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000002512853 568778909 /nfs/dbraw/zinc/77/89/09/568778909.db2.gz KDSHNMGGRTZVCB-UHFFFAOYSA-N 0 2 404.831 4.841 50 5 HJBALN O=c1c2sc3ccc([N+](=O)[O-])cc3c2[nH]c(=S)n1Cc1ccccc1Cl ZINC000102724397 560821734 /nfs/dbraw/zinc/82/17/34/560821734.db2.gz IZIGOKQFKGICBH-UHFFFAOYSA-N 0 2 403.872 4.884 50 5 HJBALN Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)o1 ZINC000138468930 569112798 /nfs/dbraw/zinc/11/27/98/569112798.db2.gz YTSKLXJSTGYIHS-LJQANCHMSA-N 0 2 408.435 4.920 50 5 HJBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2nc3ccccc3s2)c1 ZINC000007109416 527406145 /nfs/dbraw/zinc/40/61/45/527406145.db2.gz WPTWLBAFJKLHMU-UHFFFAOYSA-N 0 2 411.464 4.672 50 5 HJBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 ZINC000005533836 560606165 /nfs/dbraw/zinc/60/61/65/560606165.db2.gz UWKLXMXGNBFCEZ-UHFFFAOYSA-N 0 2 412.511 4.863 50 5 HJBALN O=C1S/C(=C/c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1Cc1ccc2ccccc2c1 ZINC000013841730 558885717 /nfs/dbraw/zinc/88/57/17/558885717.db2.gz HETUOOWFOFDAHT-YBFXNURJSA-N 0 2 406.419 4.690 50 5 HJBALN O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@H](c2ccccc2[N+](=O)[O-])N1c1ccccc1 ZINC000004146395 568946690 /nfs/dbraw/zinc/94/66/90/568946690.db2.gz ZDOXYUBNQFOOIM-QFIPXVFZSA-N 0 2 414.396 4.874 50 5 HJBALN O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccccc1 ZINC000004146394 568946643 /nfs/dbraw/zinc/94/66/43/568946643.db2.gz ZDOXYUBNQFOOIM-JOCHJYFZSA-N 0 2 414.396 4.874 50 5 HJBALN O=[N+]([O-])c1ccc(Oc2ccccc2)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000006049343 568983765 /nfs/dbraw/zinc/98/37/65/568983765.db2.gz YGOSLMHNDHYSKZ-UHFFFAOYSA-N 0 2 404.831 4.841 50 5 HJBALN Cc1cc(CSc2ccccc2)ccc1NS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001146272 568772589 /nfs/dbraw/zinc/77/25/89/568772589.db2.gz LSYQGISUKXVBST-UHFFFAOYSA-N 0 2 414.508 4.996 50 5 HJBALN O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000017207421 569276626 /nfs/dbraw/zinc/27/66/26/569276626.db2.gz JEQZOODEKGFOJA-JOCHJYFZSA-N 0 2 414.396 4.874 50 5 HJBALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)s2)c1[N+](=O)[O-] ZINC000015823033 569010975 /nfs/dbraw/zinc/01/09/75/569010975.db2.gz FFIINSUNVWXYMR-SOFGYWHQSA-N 0 2 419.484 4.541 50 5 HJBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1 ZINC000004814970 559077831 /nfs/dbraw/zinc/07/78/31/559077831.db2.gz ZYFVYESOBBFJQJ-UHFFFAOYSA-N 0 2 404.831 4.841 50 5 HJBALN COc1cccc2c1O[C@@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c3ccccc3)C[C@H]21 ZINC000005676398 560772032 /nfs/dbraw/zinc/77/20/32/560772032.db2.gz CWRAWRAZZSEDNZ-OFNKIYASSA-N 0 2 401.422 4.846 50 5 HJBALN O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cc(C(F)(F)F)ccc2Cl)c([N+](=O)[O-])c1 ZINC000104229295 560849996 /nfs/dbraw/zinc/84/99/96/560849996.db2.gz CUGOLDSYPDALCT-UHFFFAOYSA-N 0 2 406.660 4.827 50 5 HJBALN CCCCCCOc1ccc(-c2nc(-c3cc([N+](=O)[O-])ccc3O)cc(=O)o2)cc1 ZINC000013801004 558881540 /nfs/dbraw/zinc/88/15/40/558881540.db2.gz MQVNYGUKQBMYJQ-UHFFFAOYSA-N 0 2 410.426 4.942 50 5 HJBALN Cc1cccc(C2(c3cccc(C)c3)C[C@H]2C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1 ZINC000035338818 569033102 /nfs/dbraw/zinc/03/31/02/569033102.db2.gz YANDJQJNGWZESO-FQEVSTJZSA-N 0 2 402.450 4.862 50 5 HJBALN O=[N+]([O-])c1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1C(F)(F)F ZINC000009465084 571260921 /nfs/dbraw/zinc/26/09/21/571260921.db2.gz JPKXRQALNQDBRP-UHFFFAOYSA-N 0 2 415.176 4.721 50 5 HJBALN Cc1cccc(C2(c3cccc(C)c3)C[C@@H]2C(=O)Nc2cc([N+](=O)[O-])ccc2O)c1 ZINC000035338816 569033081 /nfs/dbraw/zinc/03/30/81/569033081.db2.gz YANDJQJNGWZESO-HXUWFJFHSA-N 0 2 402.450 4.862 50 5 HJBALN O=C1c2c(c(Cl)c(Cl)c(Cl)c2Cl)C(=O)N1c1ccc([N+](=O)[O-])cc1O ZINC000027467260 569324802 /nfs/dbraw/zinc/32/48/02/569324802.db2.gz XBODABWGQAFMQX-UHFFFAOYSA-N 0 2 422.007 4.715 50 5 HJBALN O=[N+]([O-])c1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)cc1C(F)(F)F ZINC000009465082 571260936 /nfs/dbraw/zinc/26/09/36/571260936.db2.gz DIFUGBJZBUFRFP-UHFFFAOYSA-N 0 2 415.176 4.721 50 5 HJBALN Cc1ccc2[nH]c(-c3ccc(-n4[nH]c(-c5cccc([N+](=O)[O-])c5)cc4=O)cc3)nc2c1 ZINC000004113039 568944197 /nfs/dbraw/zinc/94/41/97/568944197.db2.gz FAGVJVIHDVHUGU-UHFFFAOYSA-N 0 2 411.421 4.588 50 5 HJBALN Cc1ccc2nc(-c3ccc(-n4[nH]c(-c5cccc([N+](=O)[O-])c5)cc4=O)cc3)[nH]c2c1 ZINC000004113039 568944198 /nfs/dbraw/zinc/94/41/98/568944198.db2.gz FAGVJVIHDVHUGU-UHFFFAOYSA-N 0 2 411.421 4.588 50 5 HJBALN Cc1noc(/C=C/c2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)s2)c1[N+](=O)[O-] ZINC000015823037 569011029 /nfs/dbraw/zinc/01/10/29/569011029.db2.gz WKMIJDDRUSBDOM-GQCTYLIASA-N 0 2 419.484 4.541 50 5 HJBALN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc3oc4c(c3c2)CCCC4)c1 ZINC000005091213 559243797 /nfs/dbraw/zinc/24/37/97/559243797.db2.gz TXWUMOBQRBTGEO-UHFFFAOYSA-N 0 2 406.847 4.674 50 5 HJBALN O=C1c2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2[C@H](c2ccccc2F)N1c1ccccc1 ZINC000108808411 568419561 /nfs/dbraw/zinc/41/95/61/568419561.db2.gz LTYZSWGTQJPIQA-QFIPXVFZSA-N 0 2 414.396 4.874 50 5 HJBALN O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000002512883 568778863 /nfs/dbraw/zinc/77/88/63/568778863.db2.gz HEYFDQLCWNXQHX-UHFFFAOYSA-N 0 2 418.858 4.628 50 5 HJBALN Cc1cc(O)c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)o1 ZINC000138469176 569112723 /nfs/dbraw/zinc/11/27/23/569112723.db2.gz YTSKLXJSTGYIHS-IBGZPJMESA-N 0 2 408.435 4.920 50 5 HJBALN O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 ZINC000009539507 571267267 /nfs/dbraw/zinc/26/72/67/571267267.db2.gz GJISTLOLVSIBJW-UHFFFAOYSA-N 0 2 415.176 4.721 50 5 HJBALN O=c1c2sc3ccc([N+](=O)[O-])cc3c2[nH]c(=S)n1CCc1c[nH]c2ccccc12 ZINC000102724594 560852841 /nfs/dbraw/zinc/85/28/41/560852841.db2.gz HHFCCTKGMOLPCU-UHFFFAOYSA-N 0 2 422.491 4.906 50 5 HJBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(CSc2ccccc2)cc1 ZINC000001150668 568774108 /nfs/dbraw/zinc/77/41/08/568774108.db2.gz NHIJGDWKWLHXJT-UHFFFAOYSA-N 0 2 400.481 4.688 50 5 HJBALN O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@H](c2cccc([N+](=O)[O-])c2)N1c1ccccc1 ZINC000004009039 568933152 /nfs/dbraw/zinc/93/31/52/568933152.db2.gz DBAHRZVGCSOJKN-QFIPXVFZSA-N 0 2 414.396 4.874 50 5 HJBALN O=C1S/C(=C\c2ccc(O)c([N+](=O)[O-])c2)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000016384242 569040197 /nfs/dbraw/zinc/04/01/97/569040197.db2.gz JMQOKUXDFLKBMU-NSIKDUERSA-N 0 2 411.222 4.848 50 5 HJBALN O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@@H](c2cccc([N+](=O)[O-])c2)N1c1ccccc1 ZINC000004009038 568933257 /nfs/dbraw/zinc/93/32/57/568933257.db2.gz DBAHRZVGCSOJKN-JOCHJYFZSA-N 0 2 414.396 4.874 50 5 HJBALN O=C1c2[nH]nc(-c3ccc(F)cc3)c2[C@H](c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 ZINC000009244119 571240913 /nfs/dbraw/zinc/24/09/13/571240913.db2.gz JEQZOODEKGFOJA-QFIPXVFZSA-N 0 2 414.396 4.874 50 5 HJBALN O=C1c2[nH]nc(-c3ccc([N+](=O)[O-])cc3)c2[C@@H](c2ccccc2F)N1c1ccccc1 ZINC000108808407 568419629 /nfs/dbraw/zinc/41/96/29/568419629.db2.gz LTYZSWGTQJPIQA-JOCHJYFZSA-N 0 2 414.396 4.874 50 5 HJBALN