smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)cc(Cl)c3[O-])S2)cc1 ZINC000408783952 529689941 /nfs/dbraw/zinc/68/99/41/529689941.db2.gz QYNBQMGHSVVORR-ODZYNRFZSA-N -1 0 395.311 4.861 40 0 GJABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](CC2)[C@@H]1C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000017081390 210204146 /nfs/dbraw/zinc/20/41/46/210204146.db2.gz JMJXZVUNVBQREH-NIHZBZNOSA-N -1 0 397.858 4.984 40 0 GJABRM O=C([O-])CCC[C@H]1CCCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 ZINC000012649908 209989503 /nfs/dbraw/zinc/98/95/03/209989503.db2.gz UIDAXORFQBOKLU-KRWDZBQOSA-N -1 0 393.483 4.902 40 0 GJABRM CCOC(=O)c1oc2cc([O-])c(CC)cc2c(=O)c1-c1cc2ccccc2o1 ZINC000005444883 209232063 /nfs/dbraw/zinc/23/20/63/209232063.db2.gz SEBBOOHXXUKQDX-UHFFFAOYSA-N -1 0 378.380 4.651 40 0 GJABRM O=C([O-])CCC[C@H](O)/C=C/C=C/C=C\[C@H](O)C/C=C\CCCCC(F)(F)F ZINC000299888807 212040919 /nfs/dbraw/zinc/04/09/19/212040919.db2.gz YKIRCSCMMMEEDI-SJVBCBOQSA-N -1 0 390.442 4.701 40 0 GJABRM CC(C)(C)c1ccc(-c2nc3cccc4c(S(=O)(=O)[O-])ccc([nH]2)c34)cc1 ZINC000226249367 203790444 /nfs/dbraw/zinc/79/04/44/203790444.db2.gz SSMAMHJJLVGKLB-UHFFFAOYSA-N -1 0 380.469 4.927 40 0 GJABRM Cc1sc(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)[O-])nc1-c1ccc(C(C)C)cc1 ZINC000005792488 204151851 /nfs/dbraw/zinc/15/18/51/204151851.db2.gz MEWDQCJFDVNYIZ-XDNAFOTISA-N -1 0 396.512 4.703 40 0 GJABRM O=C([O-])c1ccc(NC(=O)c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc1 ZINC000006861971 204216105 /nfs/dbraw/zinc/21/61/05/204216105.db2.gz NGMMOJNCXKUXQH-UHFFFAOYSA-N -1 0 375.302 4.916 40 0 GJABRM O=C([O-])c1cc2ccccc2cc1OCC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000013080324 204480727 /nfs/dbraw/zinc/48/07/27/204480727.db2.gz KHDVSWZNJATFKZ-UHFFFAOYSA-N -1 0 389.329 4.574 40 0 GJABRM O=c1cc(COc2ccc(Cl)cc2Cl)[n-]n1-c1nc2ccccc2o1 ZINC000014607856 211706634 /nfs/dbraw/zinc/70/66/34/211706634.db2.gz YFSLBCOBCCAESA-UHFFFAOYSA-N -1 0 376.199 4.605 40 0 GJABRM O=c1c2c(-c3ccc(Cl)cc3)csc2[n-]c(=S)n1Cc1ccccc1 ZINC000238936933 206124357 /nfs/dbraw/zinc/12/43/57/206124357.db2.gz SPGMBLQMBNMBJK-UHFFFAOYSA-N -1 0 384.913 5.902 40 0 GJABRM CC(=O)N[C@]1(C)C[C@H](c2ccc(C(=O)[O-])cc2)O[C@H](c2ccc(Cl)cc2)C1 ZINC000257239379 206164602 /nfs/dbraw/zinc/16/46/02/206164602.db2.gz HPBBATBROPRTHC-SVFBPWRDSA-N -1 0 387.863 4.526 40 0 GJABRM O=C([O-])c1cccc(CN2CCCC[C@@H]2c2ncc(Cc3ccccc3)o2)c1 ZINC000257259222 206167258 /nfs/dbraw/zinc/16/72/58/206167258.db2.gz KXJPUWZXTWSMGI-OAQYLSRUSA-N -1 0 376.456 4.691 40 0 GJABRM O=C([O-])C1=Nc2nc3ccccc3n2[C@@H](c2cccc(Oc3ccccc3)c2)C1 ZINC000102243847 211409589 /nfs/dbraw/zinc/40/95/89/211409589.db2.gz ZVGYZYVAYXRBAT-OAQYLSRUSA-N -1 0 383.407 4.812 40 0 GJABRM O=C([O-])c1ccc(NC(=O)c2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1O ZINC000020140098 210317396 /nfs/dbraw/zinc/31/73/96/210317396.db2.gz MNVFKLAAWKZPME-UHFFFAOYSA-N -1 0 392.194 4.910 40 0 GJABRM CCOc1ccc(-c2nc(Nc3ccc(OC)cc3)sc2CC(=O)[O-])cc1 ZINC000408878682 528355734 /nfs/dbraw/zinc/35/57/34/528355734.db2.gz BHTZYECFFPWUOP-UHFFFAOYSA-N -1 0 384.457 4.588 40 0 GJABRM CCOc1ccc(Cl)cc1S(=O)(=O)[N-]c1cccc(C(F)(F)F)c1 ZINC000408562240 528473860 /nfs/dbraw/zinc/47/38/60/528473860.db2.gz YLEVZYKQNVEQTG-UHFFFAOYSA-N -1 0 379.787 4.558 40 0 GJABRM CCCOc1cc(OC)ccc1-c1ccc(C(=O)[O-])c(COc2ccccc2)n1 ZINC000585264917 570232459 /nfs/dbraw/zinc/23/24/59/570232459.db2.gz BOTBYBQRPPILKK-UHFFFAOYSA-N -1 0 393.439 4.823 40 0 GJABRM CCCc1nc2ccc([N-]S(=O)(=O)c3cc(Cl)ccc3OC)cc2s1 ZINC000022255198 570311160 /nfs/dbraw/zinc/31/11/60/570311160.db2.gz MTDFYTNDYDHPJF-UHFFFAOYSA-N -1 0 396.921 4.712 40 0 GJABRM CCc1nc2ccc([N-]S(=O)(=O)c3cc(C(C)C)ccc3OC)cc2s1 ZINC000022255216 570311188 /nfs/dbraw/zinc/31/11/88/570311188.db2.gz BEOOKZYQJJGQGN-UHFFFAOYSA-N -1 0 390.530 4.792 40 0 GJABRM Cc1c(Cl)cccc1NC(=O)CN(c1n[n-]c(=S)s1)c1ccccc1 ZINC000007277569 570331107 /nfs/dbraw/zinc/33/11/07/570331107.db2.gz ZDMJPNNITQLLHP-UHFFFAOYSA-N -1 0 390.921 4.939 40 0 GJABRM COc1ccccc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)o1)C(=O)[O-] ZINC000211513555 570491850 /nfs/dbraw/zinc/49/18/50/570491850.db2.gz SRWIOOVWCQWESU-GDNBJRDFSA-N -1 0 388.832 4.616 40 0 GJABRM O=C([O-])c1ccc(Cl)c(NC(=O)c2cccc(OCc3ccccc3)c2)c1 ZINC000013167851 570835768 /nfs/dbraw/zinc/83/57/68/570835768.db2.gz QEFDVMLAGONZJU-UHFFFAOYSA-N -1 0 381.815 4.870 40 0 GJABRM CCCCCOC(=O)C(=C1OC(=O)C(c2ccccc2)=C1[O-])c1ccccc1 ZINC000016892488 570934425 /nfs/dbraw/zinc/93/44/25/570934425.db2.gz WVOOEVVZLKVLPD-VZCXRCSSSA-N -1 0 378.424 4.657 40 0 GJABRM O=C([O-])c1ccc(COc2ccccc2[C@H]2NN=C(c3ccccc3)S2)cc1 ZINC000059409013 230943857 /nfs/dbraw/zinc/94/38/57/230943857.db2.gz XJOOZUCHFDQSEF-NRFANRHFSA-N -1 0 390.464 4.661 40 0 GJABRM COc1ccc(CC(=O)[O-])cc1-c1cc(-c2cccc(F)c2)n(CC(C)C)n1 ZINC000257305470 212022149 /nfs/dbraw/zinc/02/21/49/212022149.db2.gz SQEQNUMZMYHDJY-UHFFFAOYSA-N -1 0 382.435 4.648 40 0 GJABRM O=C([O-])c1ccc(Cl)c(NC(=O)c2cc(Br)ccc2Cl)c1 ZINC000013167593 205885468 /nfs/dbraw/zinc/88/54/68/205885468.db2.gz IRYCNBXDDHOLFU-UHFFFAOYSA-N -1 0 389.032 4.706 40 0 GJABRM C[C@@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000253617370 206149699 /nfs/dbraw/zinc/14/96/99/206149699.db2.gz WMUMZOAFCDOTRW-FBRNBREWSA-N -1 0 390.564 4.686 40 0 GJABRM CC(C)(C1CCC(O)CC1)C1CCC(OC(=O)[C@H]2CCCC[C@H]2C(=O)[O-])CC1 ZINC000255187643 206150195 /nfs/dbraw/zinc/15/01/95/206150195.db2.gz FVGCHUVBRJOKEW-LLDUWRKLSA-N -1 0 394.552 4.557 40 0 GJABRM C[C@H]1O[C@@H]2c3cc(C(=O)[O-])ccc3OC(C)(C)[C@H]2C[C@@H]1c1ccc2c(c1)OCO2 ZINC000257246074 206167086 /nfs/dbraw/zinc/16/70/86/206167086.db2.gz ISJDXLCYRNUPEB-KMCYFTPSSA-N -1 0 396.439 4.534 40 0 GJABRM CCCCOc1c(C)cc(S(=O)(=O)[N-]c2ccc(Cl)cn2)c(C)c1C ZINC000027823121 210518199 /nfs/dbraw/zinc/51/81/99/210518199.db2.gz VWJOIUIMWLJFRH-UHFFFAOYSA-N -1 0 382.913 4.640 40 0 GJABRM Cc1ccc2c(Cl)c(C3=N/C(=C\c4ccc(C(=O)[O-])cc4)C(=O)O3)sc2c1 ZINC000408969710 534392093 /nfs/dbraw/zinc/39/20/93/534392093.db2.gz SHJWMXNLAITYAM-ZROIWOOFSA-N -1 0 397.839 4.906 40 0 GJABRM O=C([O-])c1cccc(NC(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1 ZINC000008470163 534549497 /nfs/dbraw/zinc/54/94/97/534549497.db2.gz XVHKDPWCYSRKIY-UHFFFAOYSA-N -1 0 394.814 4.543 40 0 GJABRM CC(C)CSc1nc2ccc(NC(=O)[C@@H]3CCCC[C@H]3C(=O)[O-])cc2s1 ZINC000408750842 528228152 /nfs/dbraw/zinc/22/81/52/528228152.db2.gz SIHZVJIXSOBJDL-ZIAGYGMSSA-N -1 0 392.546 4.874 40 0 GJABRM CC(C)Sc1nc2ccc(NC(=O)[C@@H]3CCCC[C@@H]3C(=O)[O-])cc2s1 ZINC000408748441 528336318 /nfs/dbraw/zinc/33/63/18/528336318.db2.gz AINHIUHKWMLGOG-OLZOCXBDSA-N -1 0 378.519 4.626 40 0 GJABRM CCC[C@@H](CC(=O)[O-])c1c2c(c(O)c3c1O[C@H](C)[C@H](C)C3=O)C=CC(C)(C)O2 ZINC000005567795 560202520 /nfs/dbraw/zinc/20/25/20/560202520.db2.gz JZWLSXINEVHWEP-XQQFMLRXSA-N -1 0 388.460 4.535 40 0 biogenic,in-vitro GJABRM CCCOc1ccc(OC)cc1-c1ccc(C(=O)[O-])c(Cc2cccc(F)c2)n1 ZINC000585265564 570232445 /nfs/dbraw/zinc/23/24/45/570232445.db2.gz OCLOWXZYMUXCOQ-UHFFFAOYSA-N -1 0 395.430 4.974 40 0 GJABRM O=C([O-])c1cc(NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)ccc1O ZINC000020140041 570242681 /nfs/dbraw/zinc/24/26/81/570242681.db2.gz ADCULVFEHZXSRH-UHFFFAOYSA-N -1 0 392.194 4.910 40 0 GJABRM Cc1c(C(=O)[O-])c2ccccc2n1C(=O)COc1c(C)cc(Cl)cc1Cl ZINC000216856540 570308179 /nfs/dbraw/zinc/30/81/79/570308179.db2.gz BFDTXGNSESPESB-UHFFFAOYSA-N -1 0 392.238 4.982 40 0 GJABRM C[C@@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2cc(Cl)c([O-])c(Cl)c2)S1 ZINC000222583559 570415506 /nfs/dbraw/zinc/41/55/06/570415506.db2.gz IIDLYSWGSXLJGU-NKZPBKNFSA-N -1 0 380.300 4.683 40 0 GJABRM O=C([O-])c1cc(OCc2ccc(Cl)cc2Cl)cc(Br)c1O ZINC000226298969 570459388 /nfs/dbraw/zinc/45/93/88/570459388.db2.gz BJJVKKPAMZDFKI-UHFFFAOYSA-N -1 0 392.032 4.739 40 0 GJABRM Cc1cc(C)n(-c2ncc(-c3c(O)c(Cl)c(Cl)c([O-])c3Cl)s2)n1 ZINC000033352977 570525911 /nfs/dbraw/zinc/52/59/11/570525911.db2.gz UFNMSEONVDLWEC-UHFFFAOYSA-N -1 0 390.679 4.984 40 0 GJABRM COc1ccccc1O[C@H](Cc1ccccc1Sc1ccccc1)C(=O)[O-] ZINC000225131445 570551108 /nfs/dbraw/zinc/55/11/08/570551108.db2.gz XACBQNWWHCCZBY-HXUWFJFHSA-N -1 0 380.465 4.921 40 0 GJABRM O=C([O-])COc1ccc(NC(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1 ZINC000225550354 570587108 /nfs/dbraw/zinc/58/71/08/570587108.db2.gz GHGZMGOXEBANEQ-UHFFFAOYSA-N -1 0 387.863 4.644 40 0 GJABRM O=C([O-])c1ccc2c(c1)[C@@H]1c3ccccc3C[C@@H]1[C@H](c1ccc3c(c1)OCO3)N2 ZINC000408993469 570691862 /nfs/dbraw/zinc/69/18/62/570691862.db2.gz DEYGOIMKPVRNFE-TZYHBYERSA-N -1 0 385.419 4.585 40 0 GJABRM CCOc1cc(/C=C/C(=O)[O-])cc(Br)c1OCc1ccccc1F ZINC000011832778 570799123 /nfs/dbraw/zinc/79/91/23/570799123.db2.gz OYLKASJTQRAVDO-BQYQJAHWSA-N -1 0 395.224 4.664 40 0 GJABRM O=C([O-])[C@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCC1CC2 ZINC000253187827 570826807 /nfs/dbraw/zinc/82/68/07/570826807.db2.gz VMAZQTMZEUFSRF-WLNDFMDLSA-N -1 0 391.467 4.559 40 0 GJABRM O=C([O-])c1ccc(Cl)c(NC(=O)c2ccc(OCc3ccccc3)cc2)c1 ZINC000013167892 570835658 /nfs/dbraw/zinc/83/56/58/570835658.db2.gz TUCKEINVGUGZBC-UHFFFAOYSA-N -1 0 381.815 4.870 40 0 GJABRM Cc1nn(-c2cccc(Cl)c2C)c2c1C(=C([O-])c1cccs1)CC(=O)N2 ZINC000013996989 570869464 /nfs/dbraw/zinc/86/94/64/570869464.db2.gz RCFLAHVMDLMFCK-GFCCVEGCSA-N -1 0 385.876 4.513 40 0 GJABRM COc1ccc(C2=NN(c3ccc(C(=O)[O-])cc3)[C@@H](c3cccs3)C2)cc1 ZINC000016216462 570917978 /nfs/dbraw/zinc/91/79/78/570917978.db2.gz NTAPGJPJYVQTKR-LJQANCHMSA-N -1 0 378.453 4.811 40 0 GJABRM O=C([O-])c1ccc(CN(Cc2ccccc2)C(=O)Cc2ccc3ccoc3c2)cc1 ZINC000585091771 570920822 /nfs/dbraw/zinc/92/08/22/570920822.db2.gz LPYKZIVYLNXURL-UHFFFAOYSA-N -1 0 399.446 4.903 40 0 GJABRM [O-]c1cc(Br)c2cc(Br)ccc2c1Br ZINC000001700225 209337065 /nfs/dbraw/zinc/33/70/65/209337065.db2.gz FUMAGZVADXOQSQ-UHFFFAOYSA-N -1 0 380.861 4.833 40 0 GJABRM COc1cccc([C@@H]2Nc3c(C(=O)[O-])cccc3[C@H]3[C@H]4CC[C@H](C4)[C@@H]32)c1OC ZINC000004151479 204028789 /nfs/dbraw/zinc/02/87/89/204028789.db2.gz ZDNWPEVWMMJZJR-BRLNETSTSA-N -1 0 379.456 4.699 40 0 GJABRM C[C@H]1CN2C(=N[C@@H](c3ccccn3)[C@@H]2c2cc(Cl)c([O-])c(Cl)c2)S1 ZINC000222583622 211805428 /nfs/dbraw/zinc/80/54/28/211805428.db2.gz IIDLYSWGSXLJGU-LNHVQRHZSA-N -1 0 380.300 4.683 40 0 GJABRM O=C([O-])c1cc(-c2ccc3c(c2)OCCO3)nc2c(Cl)ccc(Cl)c12 ZINC000005865902 205817701 /nfs/dbraw/zinc/81/77/01/205817701.db2.gz GDUYMGCGBZRTCN-UHFFFAOYSA-N -1 0 376.195 4.678 40 0 GJABRM COc1ccccc1O[C@@H](Cc1ccccc1Sc1ccccc1)C(=O)[O-] ZINC000225131405 206039052 /nfs/dbraw/zinc/03/90/52/206039052.db2.gz XACBQNWWHCCZBY-FQEVSTJZSA-N -1 0 380.465 4.921 40 0 GJABRM C[C@@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3C(=O)[C@H](O)[C@]12C ZINC000118922764 211473765 /nfs/dbraw/zinc/47/37/65/211473765.db2.gz VRBYSRPMDFKSTP-JASIRMBXSA-N -1 0 390.564 4.686 40 0 GJABRM O=C([O-])CCc1ccc(-c2cccs2)n1NC(=O)c1cccc2ccccc21 ZINC000408964601 534496667 /nfs/dbraw/zinc/49/66/67/534496667.db2.gz WLUZNMSEWBKMDD-UHFFFAOYSA-N -1 0 390.464 4.771 40 0 GJABRM CCCCOC(=O)[C@@H]1[C@H](c2ccccc2)C=C[C@H](c2ccccc2)[C@@H]1C(=O)[O-] ZINC000408731859 528563207 /nfs/dbraw/zinc/56/32/07/528563207.db2.gz NNJGESMIHPDOFF-CLAROIROSA-N -1 0 378.468 4.784 40 0 GJABRM CCCSc1nc2ccc(NC(=O)[C@H]3CCCC[C@H]3C(=O)[O-])cc2s1 ZINC000408750720 528831807 /nfs/dbraw/zinc/83/18/07/528831807.db2.gz QWINTMHSHSQOFJ-QWHCGFSZSA-N -1 0 378.519 4.628 40 0 GJABRM C#C[C@]1(O)CC[C@@H]2[C@H]3CC=C4C=C(C(C)(C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000003849811 570352130 /nfs/dbraw/zinc/35/21/30/570352130.db2.gz NFVZMTPMHRVCTP-YDEHCHDGSA-N -1 0 382.544 4.961 40 0 GJABRM Cc1cc(C)c(S(=O)(=O)[N-]c2nnc(-c3ccc(Cl)cc3)s2)c(C)c1 ZINC000222764285 570424653 /nfs/dbraw/zinc/42/46/53/570424653.db2.gz IGCSGDRILUXOQS-UHFFFAOYSA-N -1 0 393.921 4.585 40 0 GJABRM O=C([O-])c1cc(S(=O)(=O)N(C2CCCCC2)C2CCCCC2)ccc1Cl ZINC000226856504 570462035 /nfs/dbraw/zinc/46/20/35/570462035.db2.gz WPIZOVAGWHLFFJ-UHFFFAOYSA-N -1 0 399.940 4.694 40 0 GJABRM O=C([O-])[C@@]1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCC1CC2 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398.478 4.558 40 0 GJABRM CCCCC(=O)N1CCC[C@@H]1c1ccc(C(=O)[O-])c(CCCc2ccccc2)n1 ZINC000257238423 570767530 /nfs/dbraw/zinc/76/75/30/570767530.db2.gz HKYJPZLRYRZSCQ-JOCHJYFZSA-N -1 0 394.515 4.809 40 0 GJABRM C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C ZINC000012493582 570809218 /nfs/dbraw/zinc/80/92/18/570809218.db2.gz CVNYHSDFZXHMMJ-VPUMZWJWSA-N -1 0 390.564 4.686 40 0 endogenous,in-man GJABRM CCn1c(SCc2ccc(C(=O)[O-])o2)nnc1-c1ccc(Cl)cc1Cl ZINC000408558824 231060241 /nfs/dbraw/zinc/06/02/41/231060241.db2.gz WHROYMHEJAXHLQ-UHFFFAOYSA-N -1 0 398.271 4.855 40 0 GJABRM O=C([O-])c1cccc2c1N[C@H](c1ccc3c(c1)OCO3)[C@@H]1Cc3ccccc3[C@@H]21 ZINC000408994113 231143826 /nfs/dbraw/zinc/14/38/26/231143826.db2.gz FXETWQSUGKXKEZ-BVYCBKJFSA-N -1 0 385.419 4.585 40 0 GJABRM CC1=CC[C@](C(=O)[O-])(C(=O)NCc2ccccc2)[C@H](c2ccc(Cl)cc2)C1 ZINC000001085993 212215534 /nfs/dbraw/zinc/21/55/34/212215534.db2.gz WQJKFIJPSPUYME-SIKLNZKXSA-N -1 0 383.875 4.551 40 0 GJABRM 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