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(NC1C[C@H]2CCC[C@@H](C1)N2Cc1ccc(F)cc1)c1cccc([N+](=O)[O-])c1 ZINC000035290348 204151075 /nfs/dbraw/zinc/15/10/75/204151075.db2.gz SSYZNMZPIZCDIX-IHWFROFDSA-N 0 3 397.450 4.049 40 5 GIBBHN O=C(NCc1ccccc1CN1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000224805882 206029733 /nfs/dbraw/zinc/02/97/33/206029733.db2.gz SWAIBYVDMMFREJ-UHFFFAOYSA-N 0 3 387.867 4.164 40 5 GIBBHN Cc1ccc(CN2[C@@H]3CCC[C@H]2CC(NC(=O)c2cccc([N+](=O)[O-])c2)C3)cc1 ZINC000035290328 570304804 /nfs/dbraw/zinc/30/48/04/570304804.db2.gz CLNTXIFUAFESOI-SEJPIABJSA-N 0 3 393.487 4.219 40 5 GIBBHN CCCCN(CCO)CCNc1ccc(C)c2sc3ccccc3c(=O)c12 ZINC000004522807 570381813 /nfs/dbraw/zinc/38/18/13/570381813.db2.gz PRSRQOCRGYLBMW-UHFFFAOYSA-N 0 3 384.545 4.229 40 5 GIBBHN CCOc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1[N+](=O)[O-] ZINC000006595999 570488411 /nfs/dbraw/zinc/48/84/11/570488411.db2.gz PGNXEWIQYFJLIF-UHFFFAOYSA-N 0 3 383.448 4.232 40 5 GIBBHN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000030945784 207376933 /nfs/dbraw/zinc/37/69/33/207376933.db2.gz IXTPZVKZCVTHPD-AWEZNQCLSA-N 0 3 391.830 4.238 40 5 GIBBHN CCN(CC)C[C@@H](O)CNc1c(C)cc(C)c2sc3ccccc3c(=O)c12 ZINC000005839989 206629853 /nfs/dbraw/zinc/62/98/53/206629853.db2.gz XRFJNDPNXBQCJT-INIZCTEOSA-N 0 3 384.545 4.146 40 5 GIBBHN Cc1ccc(CN2[C@@H]3CCC[C@H]2CC(NC(=O)c2ccc([N+](=O)[O-])cc2)C3)cc1 ZINC000035290330 570304773 /nfs/dbraw/zinc/30/47/73/570304773.db2.gz OATOXULCGMJJQD-XDNSSPFJSA-N 0 3 393.487 4.219 40 5 GIBBHN O=[N+]([O-])c1ccc(NCCNCc2cccc(Br)c2)c(Cl)c1 ZINC000016386202 570376488 /nfs/dbraw/zinc/37/64/88/570376488.db2.gz TYADZXUEAPDJKJ-UHFFFAOYSA-N 0 3 384.661 4.212 40 5 GIBBHN CCN(CC)C[C@H](O)CNc1c(C)cc(C)c2sc3ccccc3c(=O)c12 ZINC000004367239 570371457 /nfs/dbraw/zinc/37/14/57/570371457.db2.gz XRFJNDPNXBQCJT-MRXNPFEDSA-N 0 3 384.545 4.146 40 5 GIBBHN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000016524823 210190695 /nfs/dbraw/zinc/19/06/95/210190695.db2.gz INUBXLOHLFXFFC-UHFFFAOYSA-N 0 3 387.439 4.405 40 5 GIBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(Br)cc2)c(Cl)c1 ZINC000016401583 570380325 /nfs/dbraw/zinc/38/03/25/570380325.db2.gz XZRDMQQGFFGMKC-UHFFFAOYSA-N 0 3 384.661 4.212 40 5 GIBBHN O=C(NC1C[C@H]2CCC[C@@H](C1)N2Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000035289784 570304930 /nfs/dbraw/zinc/30/49/30/570304930.db2.gz PQRMINZJTYRPDG-VCSGRIEYSA-N 0 3 397.450 4.049 40 5 GIBBHN CCN(CCNc1ccc(C)c2sc3ccccc3c(=O)c12)CC(C)(C)O ZINC000004212058 570363148 /nfs/dbraw/zinc/36/31/48/570363148.db2.gz ATQREMXMJIWUIN-UHFFFAOYSA-N 0 3 384.545 4.228 40 5 in-man GIBBHN CCN(CCO)CCNc1ccc(C)c2sc3c(Cl)cccc3c(=O)c12 ZINC000004367236 570371431 /nfs/dbraw/zinc/37/14/31/570371431.db2.gz YSLQTMKBWBKQGG-UHFFFAOYSA-N 0 3 390.936 4.103 40 5 GIBBHN CCN(CCO)CCNc1ccc(C)c2sc3cc(Cl)ccc3c(=O)c12 ZINC000004367234 570371464 /nfs/dbraw/zinc/37/14/64/570371464.db2.gz NMTOZDYYHFKEIR-UHFFFAOYSA-N 0 3 390.936 4.103 40 5 GIBBHN CCN(CC)C[C@H](C)Nc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12 ZINC000004706962 570396412 /nfs/dbraw/zinc/39/64/12/570396412.db2.gz JUXZTLYCVOTGBF-ZDUSSCGKSA-N 0 3 385.489 4.465 40 5 GIBBHN C[C@H]1CCCCN1CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 ZINC000005320318 570434057 /nfs/dbraw/zinc/43/40/57/570434057.db2.gz PVZAIFPRJDURMZ-HNNXBMFYSA-N 0 3 382.529 4.193 40 5 GIBBHN Cc1ccc(NCCN(C)C[C@@H](C)O)c2c(=O)c3ccc(Cl)cc3sc12 ZINC000005930868 570462149 /nfs/dbraw/zinc/46/21/49/570462149.db2.gz BMSUEPBTDVNYBG-CYBMUJFWSA-N 0 3 390.936 4.101 40 5 GIBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(OCc3cccs3)cc2)cc1 ZINC000007365249 570833949 /nfs/dbraw/zinc/83/39/49/570833949.db2.gz POXVMBJLFRRZBJ-UHFFFAOYSA-N 0 3 383.473 4.437 40 5 GIBBHN Cc1ccc(NCCN(C)C[C@H](C)O)c2c(=O)c3ccc(Cl)cc3sc12 ZINC000004522713 570381728 /nfs/dbraw/zinc/38/17/28/570381728.db2.gz BMSUEPBTDVNYBG-ZDUSSCGKSA-N 0 3 390.936 4.101 40 5 GIBBHN COc1ccc(-c2nc3c(C(=O)NCCN(C)C)cccc3c3ccccc32)cc1 ZINC000001647330 212251965 /nfs/dbraw/zinc/25/19/65/212251965.db2.gz HNFCMEQONXEPME-UHFFFAOYSA-N 0 3 399.494 4.355 40 5 GIBBHN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CCCN(Cc2ccc(F)cc2)C1 ZINC000030945781 221708321 /nfs/dbraw/zinc/70/83/21/221708321.db2.gz IXTPZVKZCVTHPD-CQSZACIVSA-N 0 3 391.830 4.238 40 5 GIBBHN CCOc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1OCC ZINC000006870228 570652871 /nfs/dbraw/zinc/65/28/71/570652871.db2.gz IYCVGCGAZRAXMD-UHFFFAOYSA-N 0 3 393.871 4.247 40 5 GIBBHN CCN(CC)C[C@@H](C)Nc1ccc([N+](=O)[O-])c2sc3ccccc3c(=O)c12 ZINC000005839946 570458769 /nfs/dbraw/zinc/45/87/69/570458769.db2.gz JUXZTLYCVOTGBF-CYBMUJFWSA-N 0 3 385.489 4.465 40 5 GIBBHN C[C@@H]1CCCCN1CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 ZINC000005010725 570423796 /nfs/dbraw/zinc/42/37/96/570423796.db2.gz PVZAIFPRJDURMZ-OAHLLOKOSA-N 0 3 382.529 4.193 40 5 GIBBHN