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-])c1ccccc1SC(Sc1ccccc1C(=O)[O-])c1ccccc1Cl ZINC000001599625 555705337 /nfs/dbraw/zinc/70/53/37/555705337.db2.gz VJPLNZUDDIDDBC-UHFFFAOYSA-N -2 0 430.934 6.320 40 0 IKABRL CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H](CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CC[C@@]21C ZINC000036371934 556307167 /nfs/dbraw/zinc/30/71/67/556307167.db2.gz UBZMQZYNZYTSBT-QTKLEZDKSA-N -2 0 446.672 7.039 40 0 IKABRL CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@H](C(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CC[C@@]21C ZINC000036371938 556307222 /nfs/dbraw/zinc/30/72/22/556307222.db2.gz ZSRBLQKLRBWBML-LQJXAMQGSA-N -2 0 430.629 6.425 40 0 IKABRL CCc1nc2ccc(Cc3ccc4nc(CC)c(C)c(C(=O)[O-])c4c3)cc2c(C(=O)[O-])c1C ZINC000016161125 556586104 /nfs/dbraw/zinc/58/61/04/556586104.db2.gz AQLSOVOTIYCNCJ-UHFFFAOYSA-N -2 0 442.515 5.512 40 0 IKABRL O=C([O-])Cc1sc(Nc2ccc(C(=O)[O-])cc2)nc1-c1ccc(Oc2ccccc2)cc1 ZINC000408892797 556881501 /nfs/dbraw/zinc/88/15/01/556881501.db2.gz CNTAQXYVXWGDCU-UHFFFAOYSA-N -2 0 446.484 5.671 40 0 IKABRL O=C([O-])/C(=C/c1cc(Cl)cc(Cl)c1[O-])Sc1nnc(-c2ccc(Cl)cc2)o1 ZINC000408634817 557076948 /nfs/dbraw/zinc/07/69/48/557076948.db2.gz VCPROMJLTWVUFS-MLPAPPSSSA-N -2 0 443.695 5.620 40 0 IKABRL O=C([O-])/C(=C/c1cc(Cl)cc(Br)c1[O-])Sc1nc2ccccc2o1 ZINC000408633002 557081773 /nfs/dbraw/zinc/08/17/73/557081773.db2.gz ITQQGYLEFDXKNG-MLPAPPSSSA-N -2 0 426.675 5.167 40 0 IKABRL CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@H]3CC=C(C(=O)[O-])[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005188434 557143263 /nfs/dbraw/zinc/14/32/63/557143263.db2.gz QJUQBYMZJRWYDP-QWDWHTTJSA-N -2 0 432.645 6.793 40 0 IKABRL CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2C3=CC[C@H](C(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CC[C@@]21C ZINC000005977206 557144845 /nfs/dbraw/zinc/14/48/45/557144845.db2.gz ZSRBLQKLRBWBML-PCPZISFZSA-N -2 0 430.629 6.425 40 0 IKABRL O=C([O-])CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-] ZINC000038789217 568905897 /nfs/dbraw/zinc/90/58/97/568905897.db2.gz JJWZFUFNJNGKAF-UHFFFAOYSA-N -2 0 426.682 8.518 40 0 in-vitro IKABRL O=C(NC[C@H]1CCC[C@H](CNC(=O)Nc2ccc([S-])cc2)C1)Nc1ccc([S-])cc1 ZINC000019075402 526609864 /nfs/dbraw/zinc/60/98/64/526609864.db2.gz SGFHTTZZHYPKPT-HOTGVXAUSA-N -2 0 444.626 5.014 40 0 IKABRL O=C([O-])/C(=C/c1cc(Br)cc(Cl)c1[O-])Sc1nc2ccccc2o1 ZINC000408632050 556003950 /nfs/dbraw/zinc/00/39/50/556003950.db2.gz CVSFCVFUDJSIIC-MLPAPPSSSA-N -2 0 426.675 5.167 40 0 IKABRL CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2C3=CC[C@@H](CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CC[C@]12C ZINC000036371936 556307283 /nfs/dbraw/zinc/30/72/83/556307283.db2.gz UBZMQZYNZYTSBT-OKUHBWDPSA-N -2 0 446.672 7.039 40 0 IKABRL N=C1SC(=Cc2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C([O-])=C1c1nccs1 ZINC000137133579 556723080 /nfs/dbraw/zinc/72/30/80/556723080.db2.gz JJVBZXDIBGVIOW-PDLCMLHASA-N -2 0 430.894 5.173 40 0 IKABRL O=C([O-])/C(=C/c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1)Sc1nc2ccccc2o1 ZINC000408634555 557076586 /nfs/dbraw/zinc/07/65/86/557076586.db2.gz RLZRFJIKRACMAA-ZDLGFXPLSA-N -2 0 441.848 5.657 40 0 IKABRL O=C([O-])/C(=C/c1ccc(OCc2cccc(C(=O)[O-])c2)cc1)Sc1nc2ccccc2o1 ZINC000408633746 557082367 /nfs/dbraw/zinc/08/23/67/557082367.db2.gz LYRCTBRNDOQMOK-BKUYFWCQSA-N -2 0 447.468 5.323 40 0 IKABRL Cc1ccc(C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)o1 ZINC000409369779 557089020 /nfs/dbraw/zinc/08/90/20/557089020.db2.gz XEEJWNINWVUAAR-UHFFFAOYSA-N -2 0 440.503 5.576 40 0 IKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2c(=O)[nH][n-]c2-c2ccc(C)cc2)c2ccccc2)cc1 ZINC000409368989 557138162 /nfs/dbraw/zinc/13/81/62/557138162.db2.gz WLUXQJKOJRGIIE-UHFFFAOYSA-N -2 0 436.515 5.675 40 0 IKABRL CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(C(=O)[O-])[C@](C)(CCC(=O)[O-])[C@@H]3CC[C@@]21C ZINC000027517381 557564654 /nfs/dbraw/zinc/56/46/54/557564654.db2.gz QJUQBYMZJRWYDP-BBFSHJNKSA-N -2 0 432.645 6.793 40 0 IKABRL C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](C(=O)[O-])C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000004293108 555983747 /nfs/dbraw/zinc/98/37/47/555983747.db2.gz XFIVUTDYPVXBJS-DIQHVOKLSA-N -3 0 448.600 5.158 40 0 IKABRL CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2C3=CC[C@@H](CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CC[C@@]21C ZINC000036371933 556307172 /nfs/dbraw/zinc/30/71/72/556307172.db2.gz UBZMQZYNZYTSBT-FENONYOSSA-N -2 0 446.672 7.039 40 0 IKABRL CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2C3=CC[C@H](C(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CC[C@]12C ZINC000036371939 556307227 /nfs/dbraw/zinc/30/72/27/556307227.db2.gz ZSRBLQKLRBWBML-LFCYOQHISA-N -2 0 430.629 6.425 40 0 IKABRL CC(C)(C)c1[n-]n(-c2ccccc2)c(=O)c1-c1c(C(C)(C)C)[n-]n(-c2ccccc2)c1=O ZINC000016322747 556600612 /nfs/dbraw/zinc/60/06/12/556600612.db2.gz HVUYFELWXZRABM-PMACEKPBSA-N -2 0 430.552 5.117 40 0 IKABRL O=C([O-])/C(=C/c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)Sc1nc2ccccc2o1 ZINC000408633636 557082050 /nfs/dbraw/zinc/08/20/50/557082050.db2.gz LCDPDJZQHBJNJN-ZDLGFXPLSA-N -2 0 441.848 5.657 40 0 IKABRL O=C([O-])/C(=C/c1ccccc1OCc1ccc(C(=O)[O-])cc1)Sc1nc2ccccc2o1 ZINC000408633916 557082370 /nfs/dbraw/zinc/08/23/70/557082370.db2.gz NIYVREPJZTWLEC-BKUYFWCQSA-N -2 0 447.468 5.323 40 0 IKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccco2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409367780 557137880 /nfs/dbraw/zinc/13/78/80/557137880.db2.gz KNWFBWXHOLSHBQ-UHFFFAOYSA-N -2 0 426.476 5.268 40 0 IKABRL C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](C(=O)[O-])C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118914783 557405499 /nfs/dbraw/zinc/40/54/99/557405499.db2.gz XFIVUTDYPVXBJS-KWAQKLBUSA-N -3 0 448.600 5.158 40 0 IKABRL CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(C(=O)[O-])[C@](C)(CCC(=O)[O-])[C@H]3CC[C@@]21C ZINC000253647174 569273603 /nfs/dbraw/zinc/27/36/03/569273603.db2.gz QJUQBYMZJRWYDP-CHXXTDIASA-N -2 0 432.645 6.793 40 0 IKABRL CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(C(=O)[O-])[C@](C)(CCC(=O)[O-])[C@@H]3CC[C@]21C ZINC000257349704 569280506 /nfs/dbraw/zinc/28/05/06/569280506.db2.gz QJUQBYMZJRWYDP-YJPJVVPASA-N -2 0 432.645 6.793 40 0 IKABRL O=C([O-])c1ccccc1SC(Sc1ccccc1C(=O)[O-])c1cccc(Cl)c1 ZINC000001699348 555709833 /nfs/dbraw/zinc/70/98/33/555709833.db2.gz JWHODDNUTOXGCB-UHFFFAOYSA-N -2 0 430.934 6.320 40 0 IKABRL CCCC[C@@H](CC)COc1c(OC[C@@H](CC)CCCC)c(C(=O)[O-])sc1C(=O)[O-] ZINC000004727816 556008535 /nfs/dbraw/zinc/00/85/35/556008535.db2.gz ZFDZVPVIEZTUPH-IYBDPMFKSA-N -2 0 428.591 6.335 40 0 IKABRL CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H](C(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CC[C@@]21C ZINC000036371937 556307273 /nfs/dbraw/zinc/30/72/73/556307273.db2.gz ZSRBLQKLRBWBML-WSSYYZGSSA-N -2 0 430.629 6.425 40 0 IKABRL COc1cccc(C(c2c3ccccc3[nH]c2C(=O)[O-])c2c3ccccc3[nH]c2C(=O)[O-])c1 ZINC000015017102 556486590 /nfs/dbraw/zinc/48/65/90/556486590.db2.gz BTTYFYZLPPSALD-UHFFFAOYSA-N -2 0 440.455 5.234 40 0 IKABRL O=C([O-])/C(=C/c1ccc(OCc2cccc(C(=O)[O-])c2)cc1)Sc1nc2ccccc2[nH]1 ZINC000408634582 557076664 /nfs/dbraw/zinc/07/66/64/557076664.db2.gz RWHNEQKHNFNUMM-BKUYFWCQSA-N -2 0 446.484 5.058 40 0 IKABRL COc1cc(C(Sc2ccccc2C(=O)[O-])Sc2ccccc2C(=O)[O-])ccc1O ZINC000001599629 555705369 /nfs/dbraw/zinc/70/53/69/555705369.db2.gz GNQIOSPGKUJYRH-UHFFFAOYSA-N -2 0 442.514 5.380 40 0 IKABRL O=C([O-])c1ccccc1SC(Sc1ccccc1C(=O)[O-])c1ccc(Cl)cc1 ZINC000001599626 555705443 /nfs/dbraw/zinc/70/54/43/555705443.db2.gz VPFNFDIBEGVBKL-UHFFFAOYSA-N -2 0 430.934 6.320 40 0 IKABRL CCCC[C@@H](CC)COc1c(OC[C@H](CC)CCCC)c(C(=O)[O-])sc1C(=O)[O-] ZINC000004727818 556008473 /nfs/dbraw/zinc/00/84/73/556008473.db2.gz ZFDZVPVIEZTUPH-HZPDHXFCSA-N -2 0 428.591 6.335 40 0 IKABRL O=C([O-])/C(=C/c1ccc(-c2ccc(C(=O)[O-])c(Cl)c2)o1)Sc1nc2ccccc2[nH]1 ZINC000408635152 557076896 /nfs/dbraw/zinc/07/68/96/557076896.db2.gz XIBQCRARYFQHKG-ZDLGFXPLSA-N -2 0 440.864 5.392 40 0 IKABRL CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C(C(=O)[O-])[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005188408 557143327 /nfs/dbraw/zinc/14/33/27/557143327.db2.gz QJUQBYMZJRWYDP-LTCOZTJQSA-N -2 0 432.645 6.793 40 0 IKABRL CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C(C(=O)[O-])[C@](C)(CCC(=O)[O-])[C@H]3CC[C@]21C ZINC000257349703 569280477 /nfs/dbraw/zinc/28/04/77/569280477.db2.gz QJUQBYMZJRWYDP-GTWIBPQMSA-N -2 0 432.645 6.793 40 0 IKABRL O=C(NC[C@@H]1CCC[C@H](CNC(=O)Nc2ccc([S-])cc2)C1)Nc1ccc([S-])cc1 ZINC000019075398 526533768 /nfs/dbraw/zinc/53/37/68/526533768.db2.gz SGFHTTZZHYPKPT-IYBDPMFKSA-N -2 0 444.626 5.014 40 0 IKABRL O=C([O-])c1ccccc1SC(Sc1ccccc1C(=O)[O-])c1ccc2c(c1)OCO2 ZINC000001599624 555705481 /nfs/dbraw/zinc/70/54/81/555705481.db2.gz MQZFKLHIGUYBJZ-UHFFFAOYSA-N -2 0 440.498 5.395 40 0 IKABRL O=C([O-])C(=Cc1cc(Cl)cc(Cl)c1[O-])Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408632039 556003927 /nfs/dbraw/zinc/00/39/27/556003927.db2.gz CTJQHXLIWHQKBR-MLPAPPSSSA-N -2 0 442.711 5.355 40 0 IKABRL CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H](CC(=O)[O-])[C@@](C)(CC(=O)[O-])[C@@H]3CC[C@@]21C ZINC000036371935 556307143 /nfs/dbraw/zinc/30/71/43/556307143.db2.gz UBZMQZYNZYTSBT-QNACBFRYSA-N -2 0 446.672 7.039 40 0 IKABRL O=C(NC[C@@H]1CCC[C@@H](CNC(=O)Nc2ccc([S-])cc2)C1)Nc1ccc([S-])cc1 ZINC000019075395 556694922 /nfs/dbraw/zinc/69/49/22/556694922.db2.gz SGFHTTZZHYPKPT-HZPDHXFCSA-N -2 0 444.626 5.014 40 0 IKABRL O=C([O-])/C(=C/c1ccc(-c2ccc(C(=O)[O-])c(Cl)c2)o1)Sc1nc2ccccc2o1 ZINC000408632627 557073837 /nfs/dbraw/zinc/07/38/37/557073837.db2.gz FYIXKQRFWFDSJC-ZDLGFXPLSA-N -2 0 441.848 5.657 40 0 IKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2cccs2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409368157 557138167 /nfs/dbraw/zinc/13/81/67/557138167.db2.gz NQZYRHGKLWKHOF-UHFFFAOYSA-N -2 0 442.544 5.737 40 0 IKABRL CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3CC=C(C(=O)[O-])[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005188348 557143442 /nfs/dbraw/zinc/14/34/42/557143442.db2.gz QJUQBYMZJRWYDP-KLHPKIDMSA-N -2 0 432.645 6.793 40 0 IKABRL O=C(C=C([O-])c1ccc(-c2ccc(C([O-])=CC(=O)c3ccccc3)cc2)cc1)c1ccccc1 ZINC000104142837 557321352 /nfs/dbraw/zinc/32/13/52/557321352.db2.gz CKVCCVWLSUKOIG-UHFFFAOYSA-N -2 0 446.502 6.265 40 0 IKABRL C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3[C@H](C(=O)[O-])C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253617585 569273605 /nfs/dbraw/zinc/27/36/05/569273605.db2.gz XFIVUTDYPVXBJS-WNHMVEODSA-N -3 0 448.600 5.158 40 0 IKABRL O=C([O-])/C(=C/c1ccccc1OCc1ccc(C(=O)[O-])cc1)Sc1nc2ccccc2[nH]1 ZINC000408632623 556006706 /nfs/dbraw/zinc/00/67/06/556006706.db2.gz FWUDHLMQHDDKNF-BKUYFWCQSA-N -2 0 446.484 5.058 40 0 IKABRL Cc1ccc(-c2[n-][nH]c(=O)c2C(c2ccc[nH]2)c2c(=O)[nH][n-]c2-c2ccc(C)cc2)cc1 ZINC000409367507 557088492 /nfs/dbraw/zinc/08/84/92/557088492.db2.gz CEXAZDJYBNLPLY-UHFFFAOYSA-N -2 0 425.492 5.003 40 0 IKABRL CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC=C(C(=O)[O-])[C@@](C)(CCC(=O)[O-])[C@@H]3CC[C@]12C ZINC000005188374 557143428 /nfs/dbraw/zinc/14/34/28/557143428.db2.gz QJUQBYMZJRWYDP-ZZTGSFGZSA-N -2 0 432.645 6.793 40 0 IKABRL C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@H](C(=O)[O-])C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000004293106 555983757 /nfs/dbraw/zinc/98/37/57/555983757.db2.gz XFIVUTDYPVXBJS-HKYAXFNFSA-N -3 0 448.600 5.158 40 0 IKABRL O=C([O-])/C(=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1)Sc1nc2ccccc2o1 ZINC000408633245 556007464 /nfs/dbraw/zinc/00/74/64/556007464.db2.gz JITAEGUEADJEJC-BKUYFWCQSA-N -2 0 447.468 5.323 40 0 IKABRL CCCC[C@H](CC)COc1c(OC[C@@H](CC)CCCC)c(C(=O)[O-])sc1C(=O)[O-] ZINC000004727817 556008526 /nfs/dbraw/zinc/00/85/26/556008526.db2.gz ZFDZVPVIEZTUPH-HOTGVXAUSA-N -2 0 428.591 6.335 40 0 IKABRL O=C([O-])/C(=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)cc1)Sc1nc2ccccc2[nH]1 ZINC000408633943 556009422 /nfs/dbraw/zinc/00/94/22/556009422.db2.gz OANPCYKWXAPFAE-BKUYFWCQSA-N -2 0 446.484 5.058 40 0 IKABRL C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3[C@H](C(=O)[O-])C[C@@H]4C[C@H](C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000013409189 556505227 /nfs/dbraw/zinc/50/52/27/556505227.db2.gz XFIVUTDYPVXBJS-MRGFSTEXSA-N -3 0 448.600 5.158 40 0 IKABRL O=C([O-])/C(=C/c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1)Sc1nc2ccccc2[nH]1 ZINC000408632372 557073660 /nfs/dbraw/zinc/07/36/60/557073660.db2.gz FBUZGYAWBJEWHC-ZDLGFXPLSA-N -2 0 440.864 5.392 40 0 IKABRL O=C([O-])/C(=C/c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)Sc1nc2ccccc2[nH]1 ZINC000408632920 557081514 /nfs/dbraw/zinc/08/15/14/557081514.db2.gz HOEDNYSWMKIDGB-ZDLGFXPLSA-N -2 0 440.864 5.392 40 0 IKABRL O=C([O-])CC[C@@H](C(=O)[O-])[C@H](Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1 ZINC000077292478 568785179 /nfs/dbraw/zinc/78/51/79/568785179.db2.gz WLAMIMDXLOJKMS-ISKFKSNPSA-N -2 0 437.467 5.124 40 0 in-vitro IKABRL