smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1C ZINC000000061199 567817355 /nfs/dbraw/zinc/81/73/55/567817355.db2.gz VDJZSQJJVMQYGP-QGMBQPNBSA-N -1 0 294.181 5.066 50 30 CKEARM Cc1cc(C)cc(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000000098382 567818283 /nfs/dbraw/zinc/81/82/83/567818283.db2.gz MPRCPMNECOCXIH-QGMBQPNBSA-N -1 0 294.181 5.066 50 30 CKEARM Cc1ccc(C)c(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000000100953 567818153 /nfs/dbraw/zinc/81/81/53/567818153.db2.gz TYGHLLWZHJZDFZ-QGMBQPNBSA-N -1 0 294.181 5.066 50 30 CKEARM CCCCCC/C=C/C#CCCCCCCCC(=O)[O-] ZINC000001556943 169713467 /nfs/dbraw/zinc/71/34/67/169713467.db2.gz VENIIVIRETXKSV-BQYQJAHWSA-N -1 0 278.436 5.332 50 30 CKEARM CCCCCCCCCCCCOC(=S)[S-] ZINC000001868611 566970573 /nfs/dbraw/zinc/97/05/73/566970573.db2.gz GYRLIFXJBOSGLA-UHFFFAOYSA-N -1 0 262.484 5.139 50 30 CKEARM CCCCCCCP(=O)([O-])CCCCCCC ZINC000002023377 541310551 /nfs/dbraw/zinc/31/05/51/541310551.db2.gz XGVCGGYVDCBIQH-UHFFFAOYSA-N -1 0 262.374 5.198 50 30 CKEARM CCCCCCCCCCCOc1ccc(C(=O)[O-])cc1 ZINC000002168762 520018441 /nfs/dbraw/zinc/01/84/41/520018441.db2.gz NEJZHJHZOUISSH-UHFFFAOYSA-N -1 0 292.419 5.294 50 30 CKEARM C=CCCCCCCCCCOc1ccc(C(=O)[O-])cc1 ZINC000002381141 566903145 /nfs/dbraw/zinc/90/31/45/566903145.db2.gz AWUMMWYGOIPYOJ-UHFFFAOYSA-N -1 0 290.403 5.070 50 30 CKEARM CCCCCCCc1ccc(-c2ccc(C(=O)[O-])cc2)cc1 ZINC000002512493 567846402 /nfs/dbraw/zinc/84/64/02/567846402.db2.gz XVROSBHWACAQRL-UHFFFAOYSA-N -1 0 296.410 5.565 50 30 CKEARM CCCCCCCCCCCCc1ccc(C(=O)[O-])cc1 ZINC000002539188 260009581 /nfs/dbraw/zinc/00/95/81/260009581.db2.gz JCHCIOJFCCQEKZ-UHFFFAOYSA-N -1 0 290.447 5.848 50 30 CKEARM CCCCCCCCCCc1ccc(C(=O)[O-])cc1 ZINC000002581429 520025599 /nfs/dbraw/zinc/02/55/99/520025599.db2.gz RTRTWCIWPQFYDU-UHFFFAOYSA-N -1 0 262.393 5.068 50 30 CKEARM C#CCCCCCCCCCCCCCCCC(=O)[O-] ZINC000003870662 560190863 /nfs/dbraw/zinc/19/08/63/560190863.db2.gz DZIILFGADWDKMF-UHFFFAOYSA-N -1 0 280.452 5.556 50 30 in-vitro CKEARM O=C([O-])CCCCCCCCCCCCCCCS ZINC000004501367 169973524 /nfs/dbraw/zinc/97/35/24/169973524.db2.gz INOAASCWQMFJQA-UHFFFAOYSA-N -1 0 288.497 5.462 50 30 CKEARM [O-]c1c(Cl)cc(Cl)cc1/C=N\CCC1=CCCCC1 ZINC000004600170 570235366 /nfs/dbraw/zinc/23/53/66/570235366.db2.gz PKGNZBQDCOFNOE-ZDLGFXPLSA-N -1 0 298.213 5.008 50 30 CKEARM CCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000004978673 170048133 /nfs/dbraw/zinc/04/81/33/170048133.db2.gz QIQXTHQIDYTFRH-UHFFFAOYSA-N -1 0 284.484 6.333 50 30 endogenous,fda CKEARM [O-]c1c(C=Nc2cccc(Cl)c2)sc2ccccc12 ZINC000005155534 170071635 /nfs/dbraw/zinc/07/16/35/170071635.db2.gz NXWAYASMCASLGW-RQZCQDPDSA-N -1 0 287.771 5.011 50 30 CKEARM C=CCCCCCCCCCCCCCCC(=O)[O-] ZINC000005157662 170071720 /nfs/dbraw/zinc/07/17/20/170071720.db2.gz KMWWFKLFHOTNEH-UHFFFAOYSA-N -1 0 268.441 5.718 50 30 CKEARM CCCCCCCCCCCCCCCC(=O)[O-] ZINC000006072466 170174148 /nfs/dbraw/zinc/17/41/48/170174148.db2.gz IPCSVZSSVZVIGE-UHFFFAOYSA-N -1 0 256.430 5.552 50 30 endogenous,world CKEARM CCCCCCCC/C=C\CCCCCCCC(=O)[O-] ZINC000006845860 170248642 /nfs/dbraw/zinc/24/86/42/170248642.db2.gz ZQPPMHVWECSIRJ-KTKRTIGZSA-N -1 0 282.468 6.109 50 30 endogenous,fda CKEARM CCCCCCCCCCCCCCSCC(=O)[O-] ZINC000008035065 170315499 /nfs/dbraw/zinc/31/54/99/170315499.db2.gz IPBCWPPBAWQYOO-UHFFFAOYSA-N -1 0 288.497 5.505 50 30 in-vitro CKEARM CCCCCCCC/C=C/CCCCCCCC(=O)[O-] ZINC000008217338 170325375 /nfs/dbraw/zinc/32/53/75/170325375.db2.gz ZQPPMHVWECSIRJ-MDZDMXLPSA-N -1 0 282.468 6.109 50 30 endogenous,world CKEARM CCCCCC/C=C/C=C\CCCCCCCC(=O)[O-] ZINC000008219019 170325254 /nfs/dbraw/zinc/32/52/54/170325254.db2.gz JBYXPOFIGCOSSB-GOJKSUSPSA-N -1 0 280.452 5.885 50 30 endogenous,in-man CKEARM CCCCCC/C=C\CCCCCCCC(=O)[O-] ZINC000008221009 170325225 /nfs/dbraw/zinc/32/52/25/170325225.db2.gz SECPZKHBENQXJG-FPLPWBNLSA-N -1 0 254.414 5.328 50 30 endogenous,in-man CKEARM CCCCCCCCCCC/C=C\CCCCC(=O)[O-] ZINC000008221028 170325246 /nfs/dbraw/zinc/32/52/46/170325246.db2.gz CNVZJPUDSLNTQU-SEYXRHQNSA-N -1 0 282.468 6.109 50 30 endogenous,in-man CKEARM CCCCCC/C=C/CCCCCCCCCC(=O)[O-] ZINC000008221053 170325153 /nfs/dbraw/zinc/32/51/53/170325153.db2.gz UWHZIFQPPBDJPM-BQYQJAHWSA-N -1 0 282.468 6.109 50 30 biogenic,in-vivo CKEARM CCCCCCCCC#CCCCCCCCC(=O)[O-] ZINC000008221125 170325389 /nfs/dbraw/zinc/32/53/89/170325389.db2.gz RGTIBVZDHOMOKC-UHFFFAOYSA-N -1 0 280.452 5.556 50 30 biogenic,in-vivo CKEARM CCCCCCCC[C@H]1O[C@H]1CCCCCCCC(=O)[O-] ZINC000008860459 170357865 /nfs/dbraw/zinc/35/78/65/170357865.db2.gz IMYZYCNQZDBZBQ-SJORKVTESA-N -1 0 298.467 5.320 50 30 in-vitro CKEARM CCCCCCCC[C@@H]1O[C@H]1CCCCCCCC(=O)[O-] ZINC000008860460 170357748 /nfs/dbraw/zinc/35/77/48/170357748.db2.gz IMYZYCNQZDBZBQ-IRXDYDNUSA-N -1 0 298.467 5.320 50 30 in-vitro CKEARM CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC(=O)[O-] ZINC000008860461 170357777 /nfs/dbraw/zinc/35/77/77/170357777.db2.gz IMYZYCNQZDBZBQ-IAGOWNOFSA-N -1 0 298.467 5.320 50 30 in-vitro CKEARM CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCC(=O)[O-] ZINC000008860462 170357833 /nfs/dbraw/zinc/35/78/33/170357833.db2.gz IMYZYCNQZDBZBQ-DLBZAZTESA-N -1 0 298.467 5.320 50 30 in-vitro CKEARM CCCCCCCCCCCCCC[C@H](F)C(=O)[O-] ZINC000008860492 170357937 /nfs/dbraw/zinc/35/79/37/170357937.db2.gz JGRIJJOLCNCSNX-HNNXBMFYSA-N -1 0 274.420 5.500 50 30 in-vitro CKEARM CCCCCCCCCCCCCC[C@@H](F)C(=O)[O-] ZINC000008860493 170357641 /nfs/dbraw/zinc/35/76/41/170357641.db2.gz JGRIJJOLCNCSNX-OAHLLOKOSA-N -1 0 274.420 5.500 50 30 in-vitro CKEARM CCCCCC/C=C/C=C/CCCCCCCC(=O)[O-] ZINC000013949541 574413367 /nfs/dbraw/zinc/41/33/67/574413367.db2.gz JBYXPOFIGCOSSB-XBLVEGMJSA-N -1 0 280.452 5.885 50 30 endogenous,in-man CKEARM CCCCCCCC/C=C\CCCCCC[C@@H](O)C(=O)[O-] ZINC000014210872 170625124 /nfs/dbraw/zinc/62/51/24/170625124.db2.gz JBSOOFITVPOOSY-DOOKAGJSSA-N -1 0 298.467 5.079 50 30 investigational CKEARM CCCCCCCC/C=C\CCCCCC[C@H](O)C(=O)[O-] ZINC000014210874 567868864 /nfs/dbraw/zinc/86/88/64/567868864.db2.gz JBSOOFITVPOOSY-IBSYWUHOSA-N -1 0 298.467 5.079 50 30 investigational CKEARM CCCCCC/C=C/CCCCCCCC(=O)[O-] ZINC000014881154 560098478 /nfs/dbraw/zinc/09/84/78/560098478.db2.gz SECPZKHBENQXJG-BQYQJAHWSA-N -1 0 254.414 5.328 50 30 endogenous,in-man CKEARM CCCCCC/C=C\CCCCCCCCCC(=O)[O-] ZINC000014881303 170647436 /nfs/dbraw/zinc/64/74/36/170647436.db2.gz UWHZIFQPPBDJPM-FPLPWBNLSA-N -1 0 282.468 6.109 50 30 endogenous,in-man CKEARM CCCCCCCCCCCCC(=O)CCCCC(=O)[O-] ZINC000017596234 566962015 /nfs/dbraw/zinc/96/20/15/566962015.db2.gz QZLYZQUYIQGGOQ-UHFFFAOYSA-N -1 0 298.467 5.512 50 30 CKEARM CCCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000030731058 567884675 /nfs/dbraw/zinc/88/46/75/567884675.db2.gz ISYWECDDZWTKFF-UHFFFAOYSA-N -1 0 298.511 6.723 50 30 endogenous,in-man CKEARM CCCCCCCC/C=C\CCCCCC(=O)[O-] ZINC000032787341 570223057 /nfs/dbraw/zinc/22/30/57/570223057.db2.gz PJHOFUXBXJNUAC-KTKRTIGZSA-N -1 0 254.414 5.328 50 30 endogenous,in-man CKEARM CCCCCCCCCCCCC/C=C\C(=O)[O-] ZINC000032838987 570223926 /nfs/dbraw/zinc/22/39/26/570223926.db2.gz ZVRMGCSSSYZGSM-PFONDFGASA-N -1 0 254.414 5.328 50 30 in-vitro CKEARM CCCCCCCCCCCCC/C=C/C(=O)[O-] ZINC000032838989 567886396 /nfs/dbraw/zinc/88/63/96/567886396.db2.gz ZVRMGCSSSYZGSM-CCEZHUSRSA-N -1 0 254.414 5.328 50 30 endogenous,in-man CKEARM C=C(F)CCCCCCCCCCCCC(=O)[O-] ZINC000039152661 174164276 /nfs/dbraw/zinc/16/42/76/174164276.db2.gz CZYVBNPOCWAXAF-UHFFFAOYSA-N -1 0 258.377 5.235 50 30 CKEARM CCCCCCCCCCCC[C@@H](CCCC)C(=O)[O-] ZINC000059518887 520014217 /nfs/dbraw/zinc/01/42/17/520014217.db2.gz GKCWOKQJKLQXNZ-QGZVFWFLSA-N -1 0 284.484 6.188 50 30 CKEARM CCCCCCCCCCCC[C@H](CCCC)C(=O)[O-] ZINC000059518889 520013818 /nfs/dbraw/zinc/01/38/18/520013818.db2.gz GKCWOKQJKLQXNZ-KRWDZBQOSA-N -1 0 284.484 6.188 50 30 CKEARM CCCCCCCCCC[C@@H](CCCC)C(=O)[O-] ZINC000059518926 567896311 /nfs/dbraw/zinc/89/63/11/567896311.db2.gz NELJNBHLVVOMLC-OAHLLOKOSA-N -1 0 256.430 5.408 50 30 CKEARM CCCCCCCCCC[C@H](CCCC)C(=O)[O-] ZINC000059518928 567896443 /nfs/dbraw/zinc/89/64/43/567896443.db2.gz NELJNBHLVVOMLC-HNNXBMFYSA-N -1 0 256.430 5.408 50 30 CKEARM CCCCCCCCP(=O)([O-])CCCCCCCC ZINC000059617534 567896700 /nfs/dbraw/zinc/89/67/00/567896700.db2.gz YTMRJBAHYSIRMZ-UHFFFAOYSA-N -1 0 290.428 5.978 50 30 CKEARM CCCCCCCC[C@@H](CCCCCC)C(=O)[O-] ZINC000059681557 567896754 /nfs/dbraw/zinc/89/67/54/567896754.db2.gz JMOLZNNXZPAGBH-OAHLLOKOSA-N -1 0 256.430 5.408 50 30 CKEARM CCCCCCCC[C@H](CCCCCC)C(=O)[O-] ZINC000059681560 567896702 /nfs/dbraw/zinc/89/67/02/567896702.db2.gz JMOLZNNXZPAGBH-HNNXBMFYSA-N -1 0 256.430 5.408 50 30 CKEARM CCCCCCCCCCCCC/C=C/C=C/C(=O)[O-] ZINC000070455426 260267455 /nfs/dbraw/zinc/26/74/55/260267455.db2.gz ADHNUPOJJCKWRT-JLXBFWJWSA-N -1 0 280.452 5.885 50 30 biogenic,in-vitro CKEARM CCCCCCCCCCC#CCCCCCC(=O)[O-] ZINC000076945770 177134879 /nfs/dbraw/zinc/13/48/79/177134879.db2.gz XXUPLYBCNPLTIW-UHFFFAOYSA-N -1 0 280.452 5.556 50 30 in-vitro CKEARM CCCCCCCCCCCCCCCC[C@@H](C)C(=O)[O-] ZINC000078199417 177326309 /nfs/dbraw/zinc/32/63/09/177326309.db2.gz GBZDALHFANHWOF-GOSISDBHSA-N -1 0 298.511 6.579 50 30 CKEARM CCCCCCCCCCCCCCCC[C@H](C)C(=O)[O-] ZINC000078199420 177326399 /nfs/dbraw/zinc/32/63/99/177326399.db2.gz GBZDALHFANHWOF-SFHVURJKSA-N -1 0 298.511 6.579 50 30 CKEARM CCCCCCCCCCCCSCCCC(=O)[O-] ZINC000079125025 566918744 /nfs/dbraw/zinc/91/87/44/566918744.db2.gz HRDGPYWHDRZWEK-UHFFFAOYSA-N -1 0 288.497 5.505 50 30 CKEARM CCCCCCCCCCCCCSCC(=O)[O-] ZINC000079566562 177521059 /nfs/dbraw/zinc/52/10/59/177521059.db2.gz VOFBCAFOPONTFX-UHFFFAOYSA-N -1 0 274.470 5.115 50 30 CKEARM CCCCCCCC/C=C\CCCCCCCCC(=O)[O-] ZINC000085590856 179100272 /nfs/dbraw/zinc/10/02/72/179100272.db2.gz BBOWBNGUEWHNQZ-KTKRTIGZSA-N -1 0 296.495 6.499 50 30 endogenous,in-man CKEARM CCc1ccccc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000086040450 179221931 /nfs/dbraw/zinc/22/19/31/179221931.db2.gz XCWOPFZKNYAETK-GIJQJNRQSA-N -1 0 294.181 5.012 50 30 CKEARM CCc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000086040951 179222273 /nfs/dbraw/zinc/22/22/73/179222273.db2.gz FYVWUTIWRXLBLX-GIJQJNRQSA-N -1 0 294.181 5.012 50 30 CKEARM CCCCCCCCCCCCCC[C@@H](C)C(=O)[O-] ZINC000086051480 179223544 /nfs/dbraw/zinc/22/35/44/179223544.db2.gz AXPAUZGVNGEWJD-MRXNPFEDSA-N -1 0 270.457 5.798 50 30 in-vitro CKEARM CCCCCCCCCCCCCC[C@H](C)C(=O)[O-] ZINC000086051481 179223600 /nfs/dbraw/zinc/22/36/00/179223600.db2.gz AXPAUZGVNGEWJD-INIZCTEOSA-N -1 0 270.457 5.798 50 30 in-vitro CKEARM CCCCCC/C=C\CCCCCCCCC(=O)[O-] ZINC000095626152 185016195 /nfs/dbraw/zinc/01/61/95/185016195.db2.gz GDTXICBNEOEPAZ-FPLPWBNLSA-N -1 0 268.441 5.718 50 30 in-man CKEARM CCCCCCCCCCCCSCCC(=O)[O-] ZINC000095677755 567909413 /nfs/dbraw/zinc/90/94/13/567909413.db2.gz VKLOPQHLJNFYKK-UHFFFAOYSA-N -1 0 274.470 5.115 50 30 CKEARM CCCCCCCCSCCCCCCC(=O)[O-] ZINC000097950532 528132761 /nfs/dbraw/zinc/13/27/61/528132761.db2.gz OIRGGNWJFYSVSO-UHFFFAOYSA-N -1 0 274.470 5.115 50 30 CKEARM Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])c(C)c1 ZINC000100033263 567911715 /nfs/dbraw/zinc/91/17/15/567911715.db2.gz VENOCYFXAFJXGK-QGMBQPNBSA-N -1 0 294.181 5.066 50 30 CKEARM Cc1cccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1C ZINC000100145895 567912327 /nfs/dbraw/zinc/91/23/27/567912327.db2.gz ZOEKUYMUAYDLHQ-QGMBQPNBSA-N -1 0 294.181 5.066 50 30 CKEARM CCCCCCCCC/C(=N\O)c1cc(C)ccc1O ZINC000100166369 567912352 /nfs/dbraw/zinc/91/23/52/567912352.db2.gz ZEOXTTGAOFTAKT-FBMGVBCBSA-N -1 0 277.408 5.020 50 30 CKEARM CCCCCCCCC(CCCCCCCC)C(=O)[O-] ZINC000100297921 566925546 /nfs/dbraw/zinc/92/55/46/566925546.db2.gz OYYXZGFIZTYYRB-UHFFFAOYSA-N -1 0 284.484 6.188 50 30 CKEARM CCCCCCCCCC[C@@H](CCCCCC)C(=O)[O-] ZINC000100301574 567912900 /nfs/dbraw/zinc/91/29/00/567912900.db2.gz ZIWFVPGLYAWIAV-QGZVFWFLSA-N -1 0 284.484 6.188 50 30 CKEARM CCCCCCCCCC[C@H](CCCCCC)C(=O)[O-] ZINC000100301577 185711208 /nfs/dbraw/zinc/71/12/08/185711208.db2.gz ZIWFVPGLYAWIAV-KRWDZBQOSA-N -1 0 284.484 6.188 50 30 CKEARM CCCCCCCCCCCC1CCC(CC(=O)[O-])CC1 ZINC000100910980 567914049 /nfs/dbraw/zinc/91/40/49/567914049.db2.gz BVDBURWIZAKBFY-UHFFFAOYSA-N -1 0 296.495 6.188 50 30 CKEARM CCCCCCCC[C@H](SCCCCCC)C(=O)[O-] ZINC000101172938 566971298 /nfs/dbraw/zinc/97/12/98/566971298.db2.gz QNLQRPWSBOUGSI-HNNXBMFYSA-N -1 0 288.497 5.504 50 30 CKEARM CCCCCCCCCCCCCCC(C)(C)C(=O)[O-] ZINC000101174394 566972572 /nfs/dbraw/zinc/97/25/72/566972572.db2.gz OENBKJVGVULJJF-UHFFFAOYSA-N -1 0 284.484 6.188 50 30 CKEARM CCCCCCCCCCCC[C@H](CCC)C(=O)[O-] ZINC000101174614 567914686 /nfs/dbraw/zinc/91/46/86/567914686.db2.gz DSOCLLZEJDPHNQ-INIZCTEOSA-N -1 0 270.457 5.798 50 30 CKEARM CCCCCCCCCCCC[C@@H](CCC)C(=O)[O-] ZINC000101174616 567914626 /nfs/dbraw/zinc/91/46/26/567914626.db2.gz DSOCLLZEJDPHNQ-MRXNPFEDSA-N -1 0 270.457 5.798 50 30 CKEARM CCCCCCCCCCCCC(=O)CCCC(=O)[O-] ZINC000103600015 185851421 /nfs/dbraw/zinc/85/14/21/185851421.db2.gz VZTODHONFCJYRL-UHFFFAOYSA-N -1 0 284.440 5.121 50 30 CKEARM CCCCCCCCCCCCC(C)(C)C(=O)[O-] ZINC000112873925 528124061 /nfs/dbraw/zinc/12/40/61/528124061.db2.gz QFEZPPTUYVZRGI-UHFFFAOYSA-N -1 0 256.430 5.408 50 30 CKEARM Cc1ccc(C)c(N=Cc2cc(Cl)cc(Cl)c2[O-])c1 ZINC000252462533 567051288 /nfs/dbraw/zinc/05/12/88/567051288.db2.gz TYGHLLWZHJZDFZ-UHFFFAOYSA-N -1 0 294.181 5.066 50 30 CKEARM