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([O-])c1ccccc1-c1c2ccc3ccccc3c2cc2ccc3ccccc3c21 ZINC000001615632 212249870 /nfs/dbraw/zinc/24/98/70/212249870.db2.gz YQGZACMCBCKUDG-UHFFFAOYSA-N -1 0 398.461 7.665 40 5 GKBBRM COC(=O)/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)\C=C/C=C(C)/C=C\C(=O)[O-] ZINC000077869893 205367104 /nfs/dbraw/zinc/36/71/04/205367104.db2.gz RAFGELQLHMBRHD-AXGGVLGISA-N -1 0 394.511 5.810 40 5 GKBBRM COC(=O)/C=C\C=C(C)/C=C\C=C(C)\C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)[O-] ZINC000017316313 207089831 /nfs/dbraw/zinc/08/98/31/207089831.db2.gz PETQSXXQDKKRJS-YUJKBJPMSA-N -1 0 394.511 5.810 40 5 GKBBRM COC(=O)/C=C\C=C(C)/C=C/C=C(C)/C=C\C=C(C)\C=C/C=C(C)/C=C\C(=O)[O-] ZINC000104382956 208430166 /nfs/dbraw/zinc/43/01/66/208430166.db2.gz PETQSXXQDKKRJS-KDFHZCHASA-N -1 0 394.511 5.810 40 5 GKBBRM O=C([O-])c1cc(-c2ccc(-c3ccccc3)cc2)nc2cc3ccccc3cc21 ZINC000001722557 212253960 /nfs/dbraw/zinc/25/39/60/212253960.db2.gz UKUYQFXKQFWUJO-UHFFFAOYSA-N -1 0 375.427 6.420 40 5 in-vitro GKBBRM O=S(=O)([N-]c1ccnc2c3ccccc3ccc12)c1ccc2ccccc2c1 ZINC000040384355 212041264 /nfs/dbraw/zinc/04/12/64/212041264.db2.gz YJFSWTMXIOCSFN-UHFFFAOYSA-N -1 0 384.460 5.342 40 5 GKBBRM COc1cc([N+](=O)[O-])cc2sc([N-]c3nc4cc(C(C)(C)C)ccc4o3)nc21 ZINC000057352697 203811126 /nfs/dbraw/zinc/81/11/26/203811126.db2.gz VYPWRCYUSXGBAS-UHFFFAOYSA-N -1 0 398.444 5.395 40 5 GKBBRM COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C(=O)[O-] ZINC000003978844 204022623 /nfs/dbraw/zinc/02/26/23/204022623.db2.gz RAFGELQLHMBRHD-IFNPSABLSA-N -1 0 394.511 5.810 40 5 endogenous,in-man GKBBRM O=c1ccc2c(COc3ccc(Cl)cc3Cl)c3ccc([O-])cc3oc-2c1 ZINC000004582279 570385943 /nfs/dbraw/zinc/38/59/43/570385943.db2.gz ROPGBEHIXZPYTH-UHFFFAOYSA-N -1 0 387.218 5.489 40 5 GKBBRM Cc1cc([N-]S(=O)(=O)c2ccc3ccccc3c2)c2ccc3ccccc3c2n1 ZINC000040384497 212041751 /nfs/dbraw/zinc/04/17/51/212041751.db2.gz SXJQBXNKVAYYST-UHFFFAOYSA-N -1 0 398.487 5.650 40 5 GKBBRM COC(=O)/C=C\C=C(C)/C=C/C=C(C)\C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)[O-] ZINC000005411769 570438546 /nfs/dbraw/zinc/43/85/46/570438546.db2.gz PETQSXXQDKKRJS-FESMYMLSSA-N -1 0 394.511 5.810 40 5 GKBBRM CCOC(=O)c1cc(-c2ccc3ccccc3n2)c([O-])c2cc3ccccc3nc12 ZINC000005422571 204130296 /nfs/dbraw/zinc/13/02/96/204130296.db2.gz OCTWLNGWNHRLBM-UHFFFAOYSA-N -1 0 394.430 5.486 40 5 GKBBRM COC(=O)/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)\C=C/C=C(C)/C=C\C(=O)[O-] ZINC000005132150 570430389 /nfs/dbraw/zinc/43/03/89/570430389.db2.gz RAFGELQLHMBRHD-YODMCGNVSA-N -1 0 394.511 5.810 40 5 GKBBRM O=C([O-])c1cc(-c2cc3c(cc2Cl)OCO3)nc2ccc3ccccc3c21 ZINC000005904596 570461627 /nfs/dbraw/zinc/46/16/27/570461627.db2.gz CGLBCYVXGQSBQG-UHFFFAOYSA-N -1 0 377.783 5.135 40 5 GKBBRM S=c1cc([S-])c2c(=S)sc3nc4ccccn4c(=S)c3c2s1 ZINC000006591106 570484378 /nfs/dbraw/zinc/48/43/78/570484378.db2.gz QUXNUVMSYHHTTE-UHFFFAOYSA-N -1 0 394.618 6.241 40 5 GKBBRM O=C([O-])c1cc(-c2ccc(F)c(Br)c2)nc2ccc3ccccc3c21 ZINC000006942425 204226106 /nfs/dbraw/zinc/22/61/06/204226106.db2.gz CYVYSKPPYRIDER-UHFFFAOYSA-N -1 0 396.215 5.655 40 5 GKBBRM COc1cc([N+](=O)[O-])cc2sc([N-]c3nc4cc(C(C)C)ccc4o3)nc21 ZINC000057352696 209213257 /nfs/dbraw/zinc/21/32/57/209213257.db2.gz BKRBBNCCCPERCA-UHFFFAOYSA-N -1 0 384.417 5.221 40 5 GKBBRM O=C([O-])c1cc(-c2ccc(-c3ccccc3F)o2)nc2ccc3ccccc3c21 ZINC000000677615 212173291 /nfs/dbraw/zinc/17/32/91/212173291.db2.gz AZYSDFSSHMWMCK-UHFFFAOYSA-N -1 0 383.378 6.152 40 5 GKBBRM COc1cc2sc([N-]c3nc4cc(C(C)C)ccc4o3)nc2c([N+](=O)[O-])c1 ZINC000057352598 212131429 /nfs/dbraw/zinc/13/14/29/212131429.db2.gz FJZUDPITQFYPNA-UHFFFAOYSA-N -1 0 384.417 5.221 40 5 GKBBRM Cc1cc([N+](=O)[O-])cc2sc([N-]c3nc4cc(C(C)(C)C)ccc4o3)nc21 ZINC000057352714 206278285 /nfs/dbraw/zinc/27/82/85/206278285.db2.gz FQKGWNVDPSUZMO-UHFFFAOYSA-N -1 0 382.445 5.695 40 5 GKBBRM COC(=O)/C=C\C=C(C)/C=C\C=C(C)/C=C\C=C(C)\C=C/C=C(C)/C=C\C(=O)[O-] ZINC000104382951 208429843 /nfs/dbraw/zinc/42/98/43/208429843.db2.gz PETQSXXQDKKRJS-OJLNVUTBSA-N -1 0 394.511 5.810 40 5 GKBBRM COC(=O)/C=C\C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C\C=C(C)\C=C/C(=O)[O-] ZINC000077869898 222286399 /nfs/dbraw/zinc/28/63/99/222286399.db2.gz RAFGELQLHMBRHD-ZKWIDTAWSA-N -1 0 394.511 5.810 40 5 GKBBRM Cc1cc2sc([N-]c3nc4cc(C(C)(C)C)ccc4o3)nc2c([N+](=O)[O-])c1 ZINC000057352621 206278129 /nfs/dbraw/zinc/27/81/29/206278129.db2.gz KQYZTNITJCHGLD-UHFFFAOYSA-N -1 0 382.445 5.695 40 5 GKBBRM COc1cc2sc([N-]c3nc4cc(C(C)(C)C)ccc4o3)nc2c([N+](=O)[O-])c1 ZINC000057352599 206278169 /nfs/dbraw/zinc/27/81/69/206278169.db2.gz QCCZFYHFSPFXHI-UHFFFAOYSA-N -1 0 398.444 5.395 40 5 GKBBRM CC(C)(C)OC(=O)N[C@@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)[O-] ZINC000002386122 570285421 /nfs/dbraw/zinc/28/54/21/570285421.db2.gz JDYATIJHVFTYFG-IBGZPJMESA-N -1 0 389.451 5.104 40 5 GKBBRM CC(C)(C)OC(=O)N[C@H](Cc1ccc2ccc3cccc4ccc1c2c34)C(=O)[O-] ZINC000002389746 570285705 /nfs/dbraw/zinc/28/57/05/570285705.db2.gz JDYATIJHVFTYFG-LJQANCHMSA-N -1 0 389.451 5.104 40 5 GKBBRM COC(=O)/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C\C(=O)[O-] ZINC000238772385 570427445 /nfs/dbraw/zinc/42/74/45/570427445.db2.gz RAFGELQLHMBRHD-FMSVYAGWSA-N -1 0 394.511 5.810 40 5 GKBBRM N=c1[n-]nc(/C(=C/c2c3ccccc3cc3ccccc32)c2ccccc2)s1 ZINC000408718428 231105134 /nfs/dbraw/zinc/10/51/34/231105134.db2.gz XQRFCUHGZHPGPH-RCCKNPSSSA-N -1 0 379.488 5.846 40 5 GKBBRM O=[N+]([O-])c1ccc2nc([N-]c3nc4cc(-c5ccccc5)ccc4o3)sc2c1 ZINC000057352641 206278533 /nfs/dbraw/zinc/27/85/33/206278533.db2.gz OQBCNUBNSGYJRF-UHFFFAOYSA-N -1 0 388.408 5.756 40 5 GKBBRM COC(=O)/C=C\C(C)=C\C=C/C(C)=C/C=C\C=C(C)/C=C\C=C(C)\C=C/C(=O)[O-] ZINC000077869897 208051528 /nfs/dbraw/zinc/05/15/28/208051528.db2.gz RAFGELQLHMBRHD-NZJGCIGWSA-N -1 0 394.511 5.810 40 5 GKBBRM O=S(=O)([N-]c1ccnc2c3ccccc3ccc12)c1cccc2ccccc21 ZINC000040384325 209092228 /nfs/dbraw/zinc/09/22/28/209092228.db2.gz XFICNBSIUYFOFT-UHFFFAOYSA-N -1 0 384.460 5.342 40 5 GKBBRM