smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(NC(=O)C([O-])=C2C(=O)[N-]C(=O)NC2=O)c1C ZINC000001626273 374241888 /nfs/dbraw/zinc/24/18/88/374241888.db2.gz KVOQJEUWQIGHNG-UHFFFAOYSA-N -2 0 303.274 -0.207 40 0 DBABRL O=C([O-])/C=C/C(=O)Nc1ccnc(NC(=O)/C=C/C(=O)[O-])n1 ZINC000001679079 374242157 /nfs/dbraw/zinc/24/21/57/374242157.db2.gz CQMPPDNKEPZEFB-ZPUQHVIOSA-N -2 0 306.234 -0.365 40 0 DBABRL Nc1ccn([C@@H]2CS[C@H](COP(=O)([O-])[O-])O2)c(=O)n1 ZINC000003590790 181038055 /nfs/dbraw/zinc/03/80/55/181038055.db2.gz WUMZLKDCOINBEA-NKWVEPMBSA-N -2 0 309.240 -0.477 40 0 world DBABRL O=C([O-])C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000002384837 374253980 /nfs/dbraw/zinc/25/39/80/374253980.db2.gz WINDTKMAFAXPSY-JTQLQIEISA-N -2 0 324.289 -0.043 40 0 DBABRL Nc1ccc(S(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000001676298 374242012 /nfs/dbraw/zinc/24/20/12/374242012.db2.gz UZGJVXZBHAGASZ-SECBINFHSA-N -2 0 302.308 -0.135 40 0 DBABRL Cc1ccc(NC(=O)C([O-])=C2C(=O)[N-]C(=O)NC2=O)c(C)c1 ZINC000001626274 374242049 /nfs/dbraw/zinc/24/20/49/374242049.db2.gz IIHBLOCSNFUZHN-UHFFFAOYSA-N -2 0 303.274 -0.207 40 0 DBABRL O=C(Nc1cccc(O)c1)C(=O)c1c([O-])[nH]c(=S)[nH]c1=O ZINC000102979072 374897086 /nfs/dbraw/zinc/89/70/86/374897086.db2.gz GOKJJTRLZXUAQN-UHFFFAOYSA-N -2 0 307.287 -0.953 40 0 DBABRL O=C([O-])CC[C@H](NC(=O)[C@@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)[O-])C(=O)[O-] ZINC000016137522 304061648 /nfs/dbraw/zinc/06/16/48/304061648.db2.gz ZXTLNMAEGGXBMW-MXHPPYTASA-N -3 0 311.290 -0.057 40 0 DBABRL O=C([O-])/C=C\C(=O)Nc1ccnc(NC(=O)/C=C\C(=O)[O-])n1 ZINC000100502023 193800762 /nfs/dbraw/zinc/80/07/62/193800762.db2.gz CQMPPDNKEPZEFB-CCAGOZQPSA-N -2 0 306.234 -0.365 40 0 DBABRL O=P([O-])([O-])c1ccnc(-c2cc(P(=O)([O-])[O-])ccn2)c1 ZINC000034752479 381076480 /nfs/dbraw/zinc/07/64/80/381076480.db2.gz MQBIGZBUVUVDKE-UHFFFAOYSA-N -4 0 316.146 -0.250 40 0 DBABRL C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)/C=C/c1ccco1)C(=O)[O-] ZINC000002567652 374254841 /nfs/dbraw/zinc/25/48/41/374254841.db2.gz RVYAXJAXQULNIF-AGCSXLRFSA-N -2 0 324.289 -0.158 40 0 DBABRL C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)/C=C\c1ccco1)C(=O)[O-] ZINC000299888653 334258608 /nfs/dbraw/zinc/25/86/08/334258608.db2.gz RVYAXJAXQULNIF-AYJVNQGNSA-N -2 0 324.289 -0.158 40 0 DBABRL Cc1ccc(NC(=O)C([O-])=C2C(=O)[N-]C(=O)NC2=O)cc1C ZINC000001630093 374241986 /nfs/dbraw/zinc/24/19/86/374241986.db2.gz GGCGGTFQEQKTIA-UHFFFAOYSA-N -2 0 303.274 -0.207 40 0 DBABRL O=C([O-])CC[C@H](NC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)[O-])C(=O)[O-] ZINC000033687815 304061720 /nfs/dbraw/zinc/06/17/20/304061720.db2.gz ZXTLNMAEGGXBMW-PFJOQIIDSA-N -3 0 311.290 -0.057 40 0 DBABRL O=C(CS(=O)(=O)[O-])c1ccc(C(=O)CS(=O)(=O)[O-])cc1 ZINC000001641100 374241978 /nfs/dbraw/zinc/24/19/78/374241978.db2.gz IIHXYBJONXXHIK-UHFFFAOYSA-N -2 0 322.316 -0.172 40 0 DBABRL Cc1cccc(C)c1NC(=O)C([O-])=C1C(=O)[N-]C(=O)NC1=O ZINC000001629838 392349972 /nfs/dbraw/zinc/34/99/72/392349972.db2.gz PWGKUSPCSXEVGN-UHFFFAOYSA-N -2 0 303.274 -0.207 40 0 DBABRL Cc1ccc(S(=O)(=O)[N-]C(=O)N[C@@H](CO)C(=O)[O-])cc1 ZINC000001655042 374241702 /nfs/dbraw/zinc/24/17/02/374241702.db2.gz YJOYEIRYJDOKCG-VIFPVBQESA-N -2 0 302.308 -0.572 40 0 DBABRL O=P1([O-])NP(=O)([O-])NP(=O)([O-])NP(=O)([O-])N1 ZINC000008424332 382248077 /nfs/dbraw/zinc/24/80/77/382248077.db2.gz UBQYJWYXNPJIHC-UHFFFAOYSA-N -4 0 315.980 -0.277 40 0 DBABRL O=C([O-])/C=C/C(=O)Nc1ccnc(NC(=O)/C=C\C(=O)[O-])n1 ZINC000100502024 374885604 /nfs/dbraw/zinc/88/56/04/374885604.db2.gz CQMPPDNKEPZEFB-TZFCGSKZSA-N -2 0 306.234 -0.365 40 0 DBABRL O=C([O-])/C=C/C(=O)Nc1ncnc(NC(=O)/C=C/C(=O)[O-])n1 ZINC000003032823 382639691 /nfs/dbraw/zinc/63/96/91/382639691.db2.gz CMHYHMXLBQZEGJ-ZPUQHVIOSA-N -2 0 307.222 -0.970 40 0 DBABRL O=C([O-])CCC(=O)OCC[NH2+]CCOC(=O)CCC(=O)[O-] ZINC000005500911 181250662 /nfs/dbraw/zinc/25/06/62/181250662.db2.gz UCNZMCMBMDHAIC-UHFFFAOYSA-N -2 0 305.283 -0.608 40 0 DBABRL Cc1nnc(SC(=Cc2c([O-])[nH]c(=O)[nH]c2=O)C(=O)[O-])o1 ZINC000408632048 374269269 /nfs/dbraw/zinc/26/92/69/374269269.db2.gz IBCPTZYSMBCLTC-GORDUTHDSA-N -2 0 312.263 -0.579 40 0 DBABRL O=C([O-])CNC(=O)CSc1nc2[nH]c(=O)cc([O-])c2s1 ZINC000004945728 181177774 /nfs/dbraw/zinc/17/77/74/181177774.db2.gz HECVCFACVOAKMX-UHFFFAOYSA-N -2 0 315.332 -0.017 40 0 DBABRL Nc1ccc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000001687824 374242860 /nfs/dbraw/zinc/24/28/60/374242860.db2.gz UZGJVXZBHAGASZ-VIFPVBQESA-N -2 0 302.308 -0.135 40 0 DBABRL O=C([O-])COCCOCCOCCOCCOCC(=O)[O-] ZINC000033981097 375237039 /nfs/dbraw/zinc/23/70/39/375237039.db2.gz WIVPWKOWHCVJKT-UHFFFAOYSA-N -2 0 310.299 -0.761 40 0 DBABRL O=C([O-])C[C@@]1(C(=O)[O-])CCN(S(=O)(=O)C[C@@H]2CCCO2)C1 ZINC000548579366 381539623 /nfs/dbraw/zinc/53/96/23/381539623.db2.gz RACWWFRZUXDWPP-CABZTGNLSA-N -2 0 321.351 -0.253 40 0 DBABRL O=C([O-])C[C@]1(C(=O)[O-])CCN(S(=O)(=O)C[C@@H]2CCCO2)C1 ZINC000548579367 381539726 /nfs/dbraw/zinc/53/97/26/381539726.db2.gz RACWWFRZUXDWPP-JOYOIKCWSA-N -2 0 321.351 -0.253 40 0 DBABRL CC(=O)Nc1ccc(S(=O)(=O)NC(C(=O)[O-])C(=O)[O-])cc1 ZINC000001705179 278202884 /nfs/dbraw/zinc/20/28/84/278202884.db2.gz PKXMUDRSKOKOFC-UHFFFAOYSA-N -2 0 316.291 -0.539 40 0 DBABRL CN(CC(=O)[O-])C(=O)c1ccc(C(=O)N(C)CC(=O)[O-])cc1 ZINC000005913336 181295669 /nfs/dbraw/zinc/29/56/69/181295669.db2.gz JUVGFBKTWLZAPP-UHFFFAOYSA-N -2 0 308.290 0.000 40 0 DBABRL CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000002560836 374255047 /nfs/dbraw/zinc/25/50/47/374255047.db2.gz MQLNDIKKSFEPFR-IUCAKERBSA-N -2 0 320.367 -0.322 40 0 DBABRL O=C([O-])/C=C/C(=O)Nc1nccc(NC(=O)/C=C\C(=O)[O-])n1 ZINC000100502026 374885558 /nfs/dbraw/zinc/88/55/58/374885558.db2.gz CQMPPDNKEPZEFB-HSFFGMMNSA-N -2 0 306.234 -0.365 40 0 DBABRL O=C([O-])CNC(=O)NCCCCCCNC(=O)NCC(=O)[O-] ZINC000016136318 190641384 /nfs/dbraw/zinc/64/13/84/190641384.db2.gz CTLSAGHNWIAALY-UHFFFAOYSA-N -2 0 318.330 -0.686 40 0 DBABRL O=C([O-])C[C@@]1(C(=O)[O-])CCN(S(=O)(=O)C[C@H]2CCCO2)C1 ZINC000548579368 283785770 /nfs/dbraw/zinc/78/57/70/283785770.db2.gz RACWWFRZUXDWPP-SKDRFNHKSA-N -2 0 321.351 -0.253 40 0 DBABRL Cc1csc([N-]S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)n1 ZINC000223285206 376723422 /nfs/dbraw/zinc/72/34/22/376723422.db2.gz AEHUAWSTPLUQPK-UHFFFAOYSA-N -2 0 302.337 -0.063 40 0 DBABRL Nc1ncncc1C(C1=C([O-])COC1=O)C1=C([O-])COC1=O ZINC000104246963 193993837 /nfs/dbraw/zinc/99/38/37/193993837.db2.gz PHBXARNYLKCCJJ-UHFFFAOYSA-N -2 0 305.246 -0.120 40 0 DBABRL O=C([O-])C[C@]1(C(=O)[O-])CCN(S(=O)(=O)C[C@H]2CCCO2)C1 ZINC000548579365 381539741 /nfs/dbraw/zinc/53/97/41/381539741.db2.gz RACWWFRZUXDWPP-BXKDBHETSA-N -2 0 321.351 -0.253 40 0 DBABRL