smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CC)c1ccc(C=[NH+][N-]c2nc([O-])c(CC(=O)[O-])s2)cc1 ZINC000006078471 440979143 /nfs/dbraw/zinc/97/91/43/440979143.db2.gz MXNPGIULHHPZIE-VGSSETLESA-N -2 1 348.428 1.929 50 30 EDEAML O=C([O-])c1ccc(NN=C2C(=O)NC(=S)NC2=O)cc1Cl ZINC000038290753 213205845 /nfs/dbraw/zinc/20/58/45/213205845.db2.gz CMHJNFLNHVXEPF-UHFFFAOYSA-N -2 1 326.721 1.177 50 30 EDEAML O=C([O-])c1ccc(N/N=C2/C(=O)[N-]C(=S)NC2=O)cc1Cl ZINC000038290753 213205848 /nfs/dbraw/zinc/20/58/48/213205848.db2.gz CMHJNFLNHVXEPF-UHFFFAOYSA-N -2 1 326.721 1.177 50 30 EDEAML O=C([O-])c1ccc(N/N=C2\C(=O)[N-]C(=S)NC2=O)cc1Cl ZINC000038290753 213205850 /nfs/dbraw/zinc/20/58/50/213205850.db2.gz CMHJNFLNHVXEPF-UHFFFAOYSA-N -2 1 326.721 1.177 50 30 EDEAML O=C(/C=N/[O-])NCCC/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-] ZINC000096286787 442109653 /nfs/dbraw/zinc/10/96/53/442109653.db2.gz HVBIWZZGOCRGNL-BLVHJZEXSA-N -2 1 328.712 1.339 50 30 EDEAML C/C(=N\c1cc(S(N)(=O)=O)ccc1[O-])c1c([O-])cc(C)oc1=O ZINC000227173232 533416470 /nfs/dbraw/zinc/41/64/70/533416470.db2.gz UWKKWRTXPHIIBV-LZYBPNLTSA-N -2 1 338.341 1.148 50 30 EDEAML O=C1[N-]C(=O)C(=N[N-]c2ccc(C(F)(F)F)cc2[N+](=O)[O-])C(=O)N1 ZINC000006862866 441021277 /nfs/dbraw/zinc/02/12/77/441021277.db2.gz YSWYEESQSGLDER-UHFFFAOYSA-N -2 1 345.193 1.588 50 30 EDEAML CCCc1cc(=O)[n-]c(NN=Cc2cc([N+](=O)[O-])cc(OC)c2[O-])n1 ZINC000032511725 212807632 /nfs/dbraw/zinc/80/76/32/212807632.db2.gz SXSCVMGMUCRYIC-LZYBPNLTSA-N -2 1 347.331 1.791 50 30 EDEAML O=C([O-])COc1ccc2c(c1)C(=N[O-])c1cc(OCC(=O)[O-])ccc1-2 ZINC000000243912 209501207 /nfs/dbraw/zinc/50/12/07/209501207.db2.gz VOKATEXROYSXDW-UHFFFAOYSA-N -3 1 343.291 1.820 50 30 in-vivo EDEAML COc1cc(F)c(S(=O)(=O)[N-][N-]C(=O)CC(C)C)cc1[N+](=O)[O-] ZINC000328596096 258043096 /nfs/dbraw/zinc/04/30/96/258043096.db2.gz SBEHFVBLOSMCIK-UHFFFAOYSA-N -2 1 349.340 1.938 50 30 EDEAML O=C1[N-]C(=O)/C(=N\[N-]c2c(Cl)cc([N+](=O)[O-])cc2Cl)C(=O)N1 ZINC000004309432 440915541 /nfs/dbraw/zinc/91/55/41/440915541.db2.gz AYKVLGUBGQXNLM-UHFFFAOYSA-N -2 1 346.086 1.876 50 30 EDEAML O=C1[N-]C(=O)/C(=N/[N-]c2c(Cl)cc([N+](=O)[O-])cc2Cl)C(=O)N1 ZINC000004309432 440915549 /nfs/dbraw/zinc/91/55/49/440915549.db2.gz AYKVLGUBGQXNLM-UHFFFAOYSA-N -2 1 346.086 1.876 50 30 EDEAML O=C1[N-]C(=O)C(=N[N-]c2c(Cl)cc([N+](=O)[O-])cc2Cl)C(=O)N1 ZINC000004309432 440915554 /nfs/dbraw/zinc/91/55/54/440915554.db2.gz AYKVLGUBGQXNLM-UHFFFAOYSA-N -2 1 346.086 1.876 50 30 EDEAML N#Cc1ccc(NC(=O)CSc2nc(C(=O)[O-])cc(=O)[n-]2)cc1 ZINC000030952960 202201254 /nfs/dbraw/zinc/20/12/54/202201254.db2.gz QQPKMVVOSFZRQD-UHFFFAOYSA-N -2 1 330.325 1.071 50 30 EDEAML C=CCN1C(=O)/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C(=O)[N-]C1=S ZINC000012379069 211360045 /nfs/dbraw/zinc/36/00/45/211360045.db2.gz AXKCGRXHQUCETH-RMKNXTFCSA-N -2 1 333.325 1.113 50 30 EDEAML N#Cc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000032833838 441575538 /nfs/dbraw/zinc/57/55/38/441575538.db2.gz CFOUKCIEMBPMKK-UHFFFAOYSA-N -2 1 332.337 1.822 50 30 EDEAML Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@H](CC(C)C)C(=O)[O-])cc1 ZINC000071767337 441153667 /nfs/dbraw/zinc/15/36/67/441153667.db2.gz PRQSZOZCDQPXGO-GFCCVEGCSA-N -2 1 328.390 1.687 50 30 EDEAML Cc1ccc(S(=O)(=O)N=C([O-])N[C@H](CC(C)C)C(=O)[O-])cc1 ZINC000071767337 441153670 /nfs/dbraw/zinc/15/36/70/441153670.db2.gz PRQSZOZCDQPXGO-GFCCVEGCSA-N -2 1 328.390 1.687 50 30 EDEAML O=c1[nH]c(=O)n(-c2ccc(F)cc2)c([O-])c1C=Nc1ccccc1O ZINC000101649144 441160103 /nfs/dbraw/zinc/16/01/03/441160103.db2.gz LHQFETYZXSTVBX-DJKKODMXSA-N -2 1 341.298 1.827 50 30 EDEAML N#Cc1c(N)nc(SCC(=O)[O-])c(C#N)c1-c1ccc([O-])cc1 ZINC000002027069 440856142 /nfs/dbraw/zinc/85/61/42/440856142.db2.gz GFYIGVVGDQVGGR-UHFFFAOYSA-N -2 1 326.337 1.956 50 30 EDEAML C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])C(=O)[N-]C1=S ZINC000004603953 210230611 /nfs/dbraw/zinc/23/06/11/210230611.db2.gz ZVJCLOPQIYHOTG-JXMROGBWSA-N -2 1 333.325 1.113 50 30 EDEAML Cn1c2ccccc2c([O-])c(C(=Nc2ccccc2)c2nnn[n-]2)c1=O ZINC000103300976 219286997 /nfs/dbraw/zinc/28/69/97/219286997.db2.gz ZGXRZJPFGPNVFA-CYVLTUHYSA-N -2 1 346.350 1.926 50 30 EDEAML Cn1c2ccccc2c([O-])c(C(=Nc2ccccc2)c2nn[n-]n2)c1=O ZINC000103300976 219286999 /nfs/dbraw/zinc/28/69/99/219286999.db2.gz ZGXRZJPFGPNVFA-CYVLTUHYSA-N -2 1 346.350 1.926 50 30 EDEAML O=C([O-])c1cc(N/N=C2/C(=O)[N-]C(=S)NC2=O)ccc1Cl ZINC000002427346 304225480 /nfs/dbraw/zinc/22/54/80/304225480.db2.gz LGRAQKWOJKOXMU-UHFFFAOYSA-N -2 1 326.721 1.177 50 30 EDEAML O=C([O-])c1cc(N/N=C2\C(=O)[N-]C(=S)NC2=O)ccc1Cl ZINC000002427346 304225482 /nfs/dbraw/zinc/22/54/82/304225482.db2.gz LGRAQKWOJKOXMU-UHFFFAOYSA-N -2 1 326.721 1.177 50 30 EDEAML COc1cc([N+](=O)[O-])cc(C=N[C@H](Cc2cnc[nH]2)C(=O)[O-])c1[O-] ZINC000003091277 440888615 /nfs/dbraw/zinc/88/86/15/440888615.db2.gz DERWCJQRNXLFLA-KDCOTVSISA-N -2 1 334.288 1.147 50 30 EDEAML Cn1c2ccccc2c([O-])c(C(=Nc2ccccc2)c2nnn[n-]2)c1=O ZINC000252641857 443045044 /nfs/dbraw/zinc/04/50/44/443045044.db2.gz ZGXRZJPFGPNVFA-UHFFFAOYSA-N -2 1 346.350 1.926 50 30 EDEAML Cn1c2ccccc2c([O-])c(C(=Nc2ccccc2)c2nn[n-]n2)c1=O ZINC000252641857 443045050 /nfs/dbraw/zinc/04/50/50/443045050.db2.gz ZGXRZJPFGPNVFA-UHFFFAOYSA-N -2 1 346.350 1.926 50 30 EDEAML