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-])cc1F ZINC000000065483 567817271 /nfs/dbraw/zinc/81/72/71/567817271.db2.gz NVQGZLDNIDSMQC-CNHKJKLMSA-N -1 0 298.144 4.897 50 30 CJEARM Cc1ccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000000101025 567818191 /nfs/dbraw/zinc/81/81/91/567818191.db2.gz SGVXJWPZLXLKNG-CAOOACKPSA-N -1 0 280.154 4.758 50 30 CJEARM O=C1c2ccccc2C([O-])=C1c1cc(Cl)cc(Cl)c1 ZINC000000111356 567818419 /nfs/dbraw/zinc/81/84/19/567818419.db2.gz WEBPZHDDJVRTMW-UHFFFAOYSA-N -1 0 291.133 4.616 50 30 CJEARM C/C(=N\Cc1ccccc1Cl)c1ccc(Cl)cc1O ZINC000000130752 567819435 /nfs/dbraw/zinc/81/94/35/567819435.db2.gz MNTAXDMXDLQPCL-VCHYOVAHSA-N -1 0 294.181 4.708 50 30 CJEARM Oc1ccccc1/C=N/c1ccc(Oc2ccccc2)cc1 ZINC000000130760 567819440 /nfs/dbraw/zinc/81/94/40/567819440.db2.gz AVTBTCIZZJMJMC-XSFVSMFZSA-N -1 0 289.334 4.935 50 30 CJEARM C/C(=N\Cc1ccccc1)c1cc(Cl)cc(Cl)c1[O-] ZINC000000130774 570382463 /nfs/dbraw/zinc/38/24/63/570382463.db2.gz GBGLMAKHLWWEEE-VCHYOVAHSA-N -1 0 294.181 4.708 50 30 CJEARM C=CCc1cccc(/C=N/c2c(C)cc(C)cc2C)c1O ZINC000000353568 567826427 /nfs/dbraw/zinc/82/64/27/567826427.db2.gz SWIVFSRMIDZNKL-UDWIEESQSA-N -1 0 279.383 4.797 50 30 CJEARM N#Cc1cc(-c2ccccc2)c([O-])c(-c2ccccc2)c1 ZINC000000405021 570388185 /nfs/dbraw/zinc/38/81/85/570388185.db2.gz HVLSZBYUJAGGLM-UHFFFAOYSA-N -1 0 271.319 4.598 50 30 CJEARM CCCCCCCCCOc1ccc(C(=O)[O-])cc1 ZINC000002022919 567843938 /nfs/dbraw/zinc/84/39/38/567843938.db2.gz BOZLUAUKDKKZHJ-UHFFFAOYSA-N -1 0 264.365 4.514 50 30 CJEARM CCCCCCCCCCOc1cccc(C(=O)[O-])c1 ZINC000002163669 520023555 /nfs/dbraw/zinc/02/35/55/520023555.db2.gz GQQMIUHFDWGLCQ-UHFFFAOYSA-N -1 0 278.392 4.904 50 30 CJEARM CCCCCCCCCCOc1ccc(C(=O)[O-])cc1 ZINC000002163681 520021381 /nfs/dbraw/zinc/02/13/81/520021381.db2.gz NZNICZRIRMGOFG-UHFFFAOYSA-N -1 0 278.392 4.904 50 30 CJEARM CCCCCCCCOc1ccc(/C=C/C(=O)[O-])cc1 ZINC000002432225 326797040 /nfs/dbraw/zinc/79/70/40/326797040.db2.gz KAMZUSZBMGHSEB-JLHYYAGUSA-N -1 0 276.376 4.524 50 30 CJEARM CCCCCCCCCC[P@@](=O)([O-])c1ccccc1 ZINC000002493561 260009476 /nfs/dbraw/zinc/00/94/76/260009476.db2.gz NJHKTGAMDQLUIG-UHFFFAOYSA-N -1 0 282.364 4.723 50 30 CJEARM CCCCCCCCc1ccc(C(=O)CCC(=O)[O-])cc1 ZINC000002555766 567848213 /nfs/dbraw/zinc/84/82/13/567848213.db2.gz OHBXTBNWHICXSV-UHFFFAOYSA-N -1 0 290.403 4.637 50 30 CJEARM CCCCCC#CCC#CCCCCCCCC(=O)[O-] ZINC000002569561 567926138 /nfs/dbraw/zinc/92/61/38/567926138.db2.gz KDYILQLPKVZDGB-UHFFFAOYSA-N -1 0 276.420 4.779 50 30 in-vitro CJEARM CCCCCCCc1ccc(/C(C)=C/C(=O)[O-])cc1 ZINC000003108541 567074318 /nfs/dbraw/zinc/07/43/18/567074318.db2.gz NDKSRUPCDJRIFZ-BUHFOSPRSA-N -1 0 260.377 4.687 50 30 CJEARM Cc1ccccc1/N=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000003162059 567852029 /nfs/dbraw/zinc/85/20/29/567852029.db2.gz PPCMXWAVIIIOQZ-CAOOACKPSA-N -1 0 280.154 4.758 50 30 CJEARM O=C(/C=C/c1c(Cl)cccc1Cl)c1ccccc1[O-] ZINC000004252544 567856251 /nfs/dbraw/zinc/85/62/51/567856251.db2.gz DBQYHWPRRQKNKQ-CMDGGOBGSA-N -1 0 293.149 4.595 50 30 CJEARM O=C(/C=C/c1ccc(Cl)cc1)c1cc(Cl)ccc1[O-] ZINC000004252545 567192575 /nfs/dbraw/zinc/19/25/75/567192575.db2.gz TTWITESQDJUURJ-XVNBXDOJSA-N -1 0 293.149 4.595 50 30 CJEARM CCCCCc1ccc(/C=N/c2ccc(C(=O)[O-])cc2)cc1 ZINC000004281077 169952941 /nfs/dbraw/zinc/95/29/41/169952941.db2.gz LTJCCZKZCKWXTD-XSFVSMFZSA-N -1 0 295.382 4.868 50 30 CJEARM C=CCCCCCCCCC(=O)CCCCC(=O)[O-] ZINC000004822338 170023343 /nfs/dbraw/zinc/02/33/43/170023343.db2.gz USQSWHMDEPIEEL-UHFFFAOYSA-N -1 0 268.397 4.507 50 30 CJEARM C=CCCCCCCCCC(=O)CCCCCC(=O)[O-] ZINC000004822406 170023157 /nfs/dbraw/zinc/02/31/57/170023157.db2.gz KACDBTJUJWBXHM-UHFFFAOYSA-N -1 0 282.424 4.897 50 30 CJEARM Cc1ccc(/C=C/C(=O)c2ccc3ccccc3c2[O-])cc1 ZINC000004836750 170026418 /nfs/dbraw/zinc/02/64/18/170026418.db2.gz LPRBBVARHHTUBA-JLHYYAGUSA-N -1 0 288.346 4.750 50 30 CJEARM O=C(/C=C/c1cc(Cl)cc(Cl)c1[O-])c1ccccc1 ZINC000004865544 170033007 /nfs/dbraw/zinc/03/30/07/170033007.db2.gz ORCJDCVDGAZOAL-VOTSOKGWSA-N -1 0 293.149 4.595 50 30 CJEARM O=C(/C=C/c1ccc(Cl)cc1Cl)c1ccccc1[O-] ZINC000005101819 170066364 /nfs/dbraw/zinc/06/63/64/170066364.db2.gz BPYVYBKYFSXRCH-SOFGYWHQSA-N -1 0 293.149 4.595 50 30 CJEARM CC(C)(C)c1ccc(C(=O)Nc2ccccc2[S-])cc1 ZINC000005825316 170144500 /nfs/dbraw/zinc/14/45/00/170144500.db2.gz WTFMIXJSHWUMLP-UHFFFAOYSA-N -1 0 285.412 4.909 50 30 CJEARM O=C(/C=C/c1ccccc1Cl)c1cc(Cl)ccc1[O-] ZINC000006528511 170210747 /nfs/dbraw/zinc/21/07/47/170210747.db2.gz DJWIIZNUTCDRGV-FNORWQNLSA-N -1 0 293.149 4.595 50 30 CJEARM CCCCCCCCCCCCCCOS(=O)(=O)[O-] ZINC000006845654 170248197 /nfs/dbraw/zinc/24/81/97/170248197.db2.gz URLJMZWTXZTZRR-UHFFFAOYSA-N -1 0 294.457 4.507 50 30 world CJEARM O=C(/C=C/c1cc2ccccc2o1)c1cc(Cl)ccc1[O-] ZINC000011666539 567060492 /nfs/dbraw/zinc/06/04/92/567060492.db2.gz NECZRHFDZKIJMW-SOFGYWHQSA-N -1 0 298.725 4.688 50 30 CJEARM CC(=NNc1ccccc1)c1cc(Cl)cc(Cl)c1[O-] ZINC000013467704 567866228 /nfs/dbraw/zinc/86/62/28/567866228.db2.gz NDRZMEMBKZRNMD-RQZCQDPDSA-N -1 0 295.169 4.535 50 30 CJEARM CCCCCCCCCCCCCC[C@@H](O)C(=O)[O-] ZINC000014278032 567868967 /nfs/dbraw/zinc/86/89/67/567868967.db2.gz JGHSBPIZNUXPLA-OAHLLOKOSA-N -1 0 272.429 4.523 50 30 endogenous,in-man CJEARM CCCCCCCCCCCCCC[C@H](O)C(=O)[O-] ZINC000014278035 567869020 /nfs/dbraw/zinc/86/90/20/567869020.db2.gz JGHSBPIZNUXPLA-HNNXBMFYSA-N -1 0 272.429 4.523 50 30 endogenous,in-man CJEARM O/N=C(\Cc1ccccc1)c1ccc(-c2ccccc2)cc1 ZINC000016102354 567872198 /nfs/dbraw/zinc/87/21/98/567872198.db2.gz PWSZMLVPUZIGRO-QZQOTICOSA-N -1 0 287.362 4.775 50 30 CJEARM CCCCCCCCCCCCC[C@@H](O)CC(=O)[O-] ZINC000032838984 567886256 /nfs/dbraw/zinc/88/62/56/567886256.db2.gz CBWALJHXHCJYTE-OAHLLOKOSA-N -1 0 272.429 4.523 50 30 endogenous,in-man CJEARM CCCCCCCCCCCCC[C@H](O)CC(=O)[O-] ZINC000032838986 570409806 /nfs/dbraw/zinc/40/98/06/570409806.db2.gz CBWALJHXHCJYTE-HNNXBMFYSA-N -1 0 272.429 4.523 50 30 in-vitro CJEARM CCCCCCCCCCCCCC[P@@](=O)([O-])O ZINC000036178975 541109905 /nfs/dbraw/zinc/10/99/05/541109905.db2.gz BVQJQTMSTANITJ-UHFFFAOYSA-N -1 0 278.373 4.865 50 30 in-vivo CJEARM CCCCCCCCCCCCCCS(=O)(=O)[O-] ZINC000042921009 174916652 /nfs/dbraw/zinc/91/66/52/174916652.db2.gz MYOWBHNETUSQPA-UHFFFAOYSA-N -1 0 278.458 4.575 50 30 CJEARM O=C(/C=C/c1ccccc1O)c1ccc(Cl)cc1Cl ZINC000051330033 567944724 /nfs/dbraw/zinc/94/47/24/567944724.db2.gz BSSZZMBTTFYYLJ-VMPITWQZSA-N -1 0 293.149 4.595 50 30 CJEARM CCCCCCCCOc1cc(C)c(C(=O)[O-])cc1C ZINC000068569054 567901171 /nfs/dbraw/zinc/90/11/71/567901171.db2.gz FHMNGHGROYTAGD-UHFFFAOYSA-N -1 0 278.392 4.741 50 30 CJEARM CCCCCCCCCCC(=O)CCCCC(=O)[O-] ZINC000071418182 567901784 /nfs/dbraw/zinc/90/17/84/567901784.db2.gz MZAPLVQPMSGGAC-UHFFFAOYSA-N -1 0 270.413 4.731 50 30 CJEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1cccc(F)c1 ZINC000086040946 179221916 /nfs/dbraw/zinc/22/19/16/179221916.db2.gz RQSIKHBTIRHDHC-REZTVBANSA-N -1 0 284.117 4.589 50 30 CJEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccccc1F ZINC000086040949 179222027 /nfs/dbraw/zinc/22/20/27/179222027.db2.gz MIPPXAQHYOTYRV-REZTVBANSA-N -1 0 284.117 4.589 50 30 CJEARM CCCCCCCCCCCCSCC(=O)[O-] ZINC000097944138 528124559 /nfs/dbraw/zinc/12/45/59/528124559.db2.gz LZQSKUQISWIZQS-UHFFFAOYSA-N -1 0 260.443 4.725 50 30 CJEARM [O-]c1c(Cl)cc(Cl)cc1/C=N/c1ccc(F)cc1 ZINC000100031709 567911939 /nfs/dbraw/zinc/91/19/39/567911939.db2.gz KQIBIFGOGGLEGX-REZTVBANSA-N -1 0 284.117 4.589 50 30 CJEARM C/C(=N\O)c1ccc(Oc2ccc(Cl)cc2)cc1Cl ZINC000100067328 570258441 /nfs/dbraw/zinc/25/84/41/570258441.db2.gz IWTIMYCZNWEZAW-RQZCQDPDSA-N -1 0 296.153 4.984 50 30 CJEARM CCCCCCCCC/C(=N\O)c1ccc(OC)cc1O ZINC000100166349 567912429 /nfs/dbraw/zinc/91/24/29/567912429.db2.gz FNIAZZWZJGPTEW-FBMGVBCBSA-N -1 0 293.407 4.720 50 30 CJEARM CCCCCCCCCSCc1ccc(C(=O)[O-])o1 ZINC000100283238 520028907 /nfs/dbraw/zinc/02/89/07/520028907.db2.gz DUCXUSVWOCVXIN-UHFFFAOYSA-N -1 0 284.421 4.962 50 30 CJEARM [O-]/N=C\c1ccccc1Oc1ccc(Cl)cc1Cl ZINC000100468172 567927385 /nfs/dbraw/zinc/92/73/85/567927385.db2.gz PUMBKKHLYSHBMV-PXNMLYILSA-N -1 0 282.126 4.594 50 30 CJEARM CC(C)c1ccc(C([O-])=CC(=O)c2ccccc2)cc1 ZINC000100514765 567913427 /nfs/dbraw/zinc/91/34/27/567913427.db2.gz SILUULRPHJQGNW-PDGQHHTCSA-N -1 0 266.340 4.592 50 30 CJEARM CCCCCCCCCSCc1occc1C(=O)[O-] ZINC000100567537 520029432 /nfs/dbraw/zinc/02/94/32/520029432.db2.gz VAJSBRLRMHRHFU-UHFFFAOYSA-N -1 0 284.421 4.962 50 30 CJEARM CCCCCCCC[C@H](CCCCCC)S(=O)(=O)[O-] ZINC000101016382 185732508 /nfs/dbraw/zinc/73/25/08/185732508.db2.gz UYWYWACQBNPRAJ-HNNXBMFYSA-N -1 0 292.485 4.964 50 30 CJEARM CCCCCCCC[C@@H](CCCCCC)S(=O)(=O)[O-] ZINC000101016385 567217873 /nfs/dbraw/zinc/21/78/73/567217873.db2.gz UYWYWACQBNPRAJ-OAHLLOKOSA-N -1 0 292.485 4.964 50 30 CJEARM Cc1cccc(/N=C/c2cc(Cl)cc(Cl)c2[O-])c1 ZINC000101671342 567914917 /nfs/dbraw/zinc/91/49/17/567914917.db2.gz BYHALPLBUJVMEC-CAOOACKPSA-N -1 0 280.154 4.758 50 30 CJEARM Cc1ccc(N=Cc2cc(Cl)cc(Cl)c2[O-])cc1F ZINC000252461881 567051812 /nfs/dbraw/zinc/05/18/12/567051812.db2.gz NVQGZLDNIDSMQC-UHFFFAOYSA-N -1 0 298.144 4.897 50 30 CJEARM