smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1cc(=O)oc2c3c(c(C(=O)[C@H](C)CC)c([O-])c12)OC(C)(C)C=C3 ZINC000014584380 210181936 /nfs/dbraw/zinc/18/19/36/210181936.db2.gz UOITWFKGLACCRG-GFCCVEGCSA-N -1 1 370.445 4.864 1 0 FJAFMM CC1(C)CCC[C@]2(C)Oc3c(c(O)cc([O-])c3C(=O)c3ccccc3)C[C@@H]12 ZINC000013376340 210181396 /nfs/dbraw/zinc/18/13/96/210181396.db2.gz NUBZMOOMCLFMKK-MBSDFSHPSA-N -1 1 366.457 4.849 1 0 FJAFMM c1c(-c2nn[n-]n2)sc2cncc(Nc3ccc(-c4ccccc4)cc3)c12 ZINC000040829163 205083516 /nfs/dbraw/zinc/08/35/16/205083516.db2.gz TUPRKLVIDDKQDQ-UHFFFAOYSA-N -1 1 370.441 4.887 1 0 FJAFMM COc1ccc(-c2snnc2-c2cc(Cl)c([O-])c(Cl)c2O)cc1 ZINC000040972915 205086107 /nfs/dbraw/zinc/08/61/07/205086107.db2.gz MJKIORSQUNNUCG-UHFFFAOYSA-N -1 1 369.229 4.599 1 0 FJAFMM CC[C@H](c1nc(SC(C)C)[n-]c(=O)c1C)c1c(F)cccc1Cl ZINC000169352224 206253588 /nfs/dbraw/zinc/25/35/88/206253588.db2.gz MSVSJGZEMZIISI-NSHDSACASA-N -1 1 354.878 4.913 1 0 FJAFMM Cc1cnc([N-]c2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c(C)n1 ZINC000014952159 211105488 /nfs/dbraw/zinc/10/54/88/211105488.db2.gz XHHSLEFZWAJTTL-UHFFFAOYSA-N -1 1 373.869 4.508 1 0 FJAFMM CSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000100638154 222247832 /nfs/dbraw/zinc/24/78/32/222247832.db2.gz IZKCKIYKSIIUFD-CQSZACIVSA-N -1 1 367.474 4.754 1 0 FJAFMM CC[C@@H](c1nc(SC(C)C)[n-]c(=O)c1C)c1c(F)cccc1Cl ZINC000169352223 206253735 /nfs/dbraw/zinc/25/37/35/206253735.db2.gz MSVSJGZEMZIISI-LLVKDONJSA-N -1 1 354.878 4.913 1 0 FJAFMM Cc1c(=O)[n-]c(SC2CCCC2)nc1[C@H](C)c1c(F)cccc1F ZINC000000587582 210250791 /nfs/dbraw/zinc/25/07/91/210250791.db2.gz UBGUQYHIHIWAKK-SNVBAGLBSA-N -1 1 350.434 4.543 1 0 FJAFMM CCCSc1nc([C@@H](CC)c2c(F)cccc2Cl)c(C)c(=O)[n-]1 ZINC000169352225 206253200 /nfs/dbraw/zinc/25/32/00/206253200.db2.gz SIOCBXPROYQXLU-NSHDSACASA-N -1 1 354.878 4.915 1 0 FJAFMM O=C(c1ccc(Oc2ccc(Cl)cc2[O-])c(Cl)c1)N1CCCC1 ZINC000028530915 211491381 /nfs/dbraw/zinc/49/13/81/211491381.db2.gz ZJJPFDFWWGNXMW-UHFFFAOYSA-N -1 1 352.217 4.727 1 0 FJAFMM Cc1ccc([C@@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100644716 222248958 /nfs/dbraw/zinc/24/89/58/222248958.db2.gz NNPNJLVTDNFTKX-AWEZNQCLSA-N -1 1 367.474 4.629 1 0 FJAFMM CCCc1cc(=O)oc2c3c(c(C(=O)[C@@H](C)CC)c([O-])c12)OC(C)(C)C=C3 ZINC000014584378 204583774 /nfs/dbraw/zinc/58/37/74/204583774.db2.gz UOITWFKGLACCRG-LBPRGKRZSA-N -1 1 370.445 4.864 1 0 FJAFMM c1c(-c2nn[n-]n2)sc2cncc(Oc3ccc(-c4ccccc4)cc3)c12 ZINC000040407095 205068848 /nfs/dbraw/zinc/06/88/48/205068848.db2.gz ALSCJHCBHMRCIE-UHFFFAOYSA-N -1 1 371.425 4.936 1 0 FJAFMM Cc1cccc(COc2cc(=O)c3c([O-])c(O)c(-c4ccccc4)oc-3c2)c1 ZINC000064539914 205299934 /nfs/dbraw/zinc/29/99/34/205299934.db2.gz WADKVKPBLNCBLK-UHFFFAOYSA-N -1 1 374.392 4.759 1 0 FJAFMM CCc1c(=O)[n-]c(S[C@H](C)CC)nc1[C@@H](C)c1c(F)cccc1F ZINC000169352247 206253471 /nfs/dbraw/zinc/25/34/71/206253471.db2.gz MLMDHCXMTSRTJR-MNOVXSKESA-N -1 1 352.450 4.653 1 0 FJAFMM COc1ccc2c(C=O)c(-c3ccc(O)cc3[O-])oc2c1CC=C(C)C ZINC000015203513 211125334 /nfs/dbraw/zinc/12/53/34/211125334.db2.gz GBYUYYCUGKCGMM-UHFFFAOYSA-N -1 1 352.386 4.841 1 0 biogenic,in-vitro FJAFMM Cc1c(=O)[n-]c(SC2CCCC2)nc1[C@@H](C)c1c(F)cccc1F ZINC000013474591 211036237 /nfs/dbraw/zinc/03/62/37/211036237.db2.gz UBGUQYHIHIWAKK-JTQLQIEISA-N -1 1 350.434 4.543 1 0 FJAFMM O=c1[nH]c2cc(-c3ccco3)ccc2c2nc(-c3ccccc3Cl)[n-]c21 ZINC000096270716 222106751 /nfs/dbraw/zinc/10/67/51/222106751.db2.gz HEDJFFINYDHRNV-UHFFFAOYSA-N -1 1 361.788 4.985 1 0 FJAFMM O=c1[nH]c2cc(-c3ccco3)ccc2c2[n-]c(-c3ccccc3Cl)nc21 ZINC000096270716 222106754 /nfs/dbraw/zinc/10/67/54/222106754.db2.gz HEDJFFINYDHRNV-UHFFFAOYSA-N -1 1 361.788 4.985 1 0 FJAFMM O=c1cc(-c2ccccc2Cl)oc2c(Br)ccc([O-])c12 ZINC000008680124 204338882 /nfs/dbraw/zinc/33/88/82/204338882.db2.gz GLBBHNYUEXCYJF-UHFFFAOYSA-N -1 1 351.583 4.582 3 0 aggregator FJAFMM Cn1c(-c2ccccc2Nc2cccc(C(F)(F)F)c2)n[n-]c1=S ZINC000013828129 204554484 /nfs/dbraw/zinc/55/44/84/204554484.db2.gz OTVUMULVNMAVEX-UHFFFAOYSA-N -1 1 350.369 4.907 1 0 FJAFMM CCc1c(=O)[n-]c(SC2CCCC2)nc1[C@H](C)c1c(F)cccc1F ZINC000169352253 206253905 /nfs/dbraw/zinc/25/39/05/206253905.db2.gz MZCZKFORVYIQJF-LLVKDONJSA-N -1 1 364.461 4.797 1 0 FJAFMM [O-]c1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1C(F)(F)F ZINC000013583643 211041175 /nfs/dbraw/zinc/04/11/75/211041175.db2.gz YLDACOWFAJBPMW-UHFFFAOYSA-N -1 1 374.112 4.687 1 0 FJAFMM COC[C@@H]1CCCCCc2c([O-])c([C@@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100916029 222257007 /nfs/dbraw/zinc/25/70/07/222257007.db2.gz VPXXSTZDNSFSTJ-HKUYNNGSSA-N -1 1 368.473 4.734 1 0 FJAFMM Cc1ccc(COc2cc(=O)c3c([O-])c(O)c(-c4ccccc4)oc-3c2)cc1 ZINC000064539758 212038444 /nfs/dbraw/zinc/03/84/44/212038444.db2.gz CDPRAJPVFAXKDE-UHFFFAOYSA-N -1 1 374.392 4.759 1 0 FJAFMM O=S(=O)([N-]c1cc(Cl)cc(Cl)c1)c1ccc(C(F)(F)F)cc1 ZINC000040938605 205085163 /nfs/dbraw/zinc/08/51/63/205085163.db2.gz VCRISKPVSFUZOT-UHFFFAOYSA-N -1 1 370.179 4.813 1 0 FJAFMM Cc1ccccc1COc1cc(=O)c2c([O-])c(O)c(-c3ccccc3)oc-2c1 ZINC000064540827 205300280 /nfs/dbraw/zinc/30/02/80/205300280.db2.gz PGXOLPWVMKRFDJ-UHFFFAOYSA-N -1 1 374.392 4.759 1 0 FJAFMM Cc1c(=O)[n-]c(SC2CCCCC2)nc1[C@@H](C)c1c(F)cccc1F ZINC000013474583 211035819 /nfs/dbraw/zinc/03/58/19/211035819.db2.gz QWLPFOROZPPJHY-NSHDSACASA-N -1 1 364.461 4.933 1 0 FJAFMM O=C1C=C([O-])CC([C@H]2C[C@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000103015932 222318577 /nfs/dbraw/zinc/31/85/77/222318577.db2.gz ZGNWACSWSPOQCW-LSDHHAIUSA-N -1 1 364.285 4.766 1 0 FJAFMM c1c(-c2nn[n-]n2)sc2cncc(Oc3cccc(-c4ccccc4)c3)c12 ZINC000040976787 205086389 /nfs/dbraw/zinc/08/63/89/205086389.db2.gz FMENTFKZKBOLCS-UHFFFAOYSA-N -1 1 371.425 4.936 1 0 FJAFMM O=C1[N-]C(=O)[C@@H](Cc2ccc(Oc3cc(Cl)cc(Cl)c3)cc2)S1 ZINC000045358467 205121256 /nfs/dbraw/zinc/12/12/56/205121256.db2.gz FGWXKQPDHTZNHB-CQSZACIVSA-N -1 1 368.241 4.680 1 0 FJAFMM CCc1c(=O)[n-]c(SC2CCCC2)nc1[C@@H](C)c1c(F)cccc1F ZINC000169352252 206253825 /nfs/dbraw/zinc/25/38/25/206253825.db2.gz MZCZKFORVYIQJF-NSHDSACASA-N -1 1 364.461 4.797 1 0 FJAFMM O=C([O-])c1ccc(-c2nc(-c3ccccn3)c(-c3ccc(F)cc3)[nH]2)cc1 ZINC000013472531 220068381 /nfs/dbraw/zinc/06/83/81/220068381.db2.gz RQQBMRHOBFJBAW-UHFFFAOYSA-N -1 1 359.360 4.643 1 0 FJAFMM CC(C)c1ccc(S(=O)(=O)c2c[n-]c3ccc(Cl)cc3c2=O)cc1 ZINC000006738182 207158940 /nfs/dbraw/zinc/15/89/40/207158940.db2.gz RSZAZSROLYSFPB-UHFFFAOYSA-N -1 1 361.850 4.550 1 0 FJAFMM CC(C)c1ccc(S(=O)(=O)c2cnc3ccc(Cl)cc3c2[O-])cc1 ZINC000006738182 207158946 /nfs/dbraw/zinc/15/89/46/207158946.db2.gz RSZAZSROLYSFPB-UHFFFAOYSA-N -1 1 361.850 4.550 1 0 FJAFMM O=c1c2ncc(Cl)cc2[nH]c([O-])c1-c1cccc(Oc2ccccc2)c1 ZINC000000591629 219304454 /nfs/dbraw/zinc/30/44/54/219304454.db2.gz UGPKILZIIJMWGQ-UHFFFAOYSA-N -1 1 364.788 4.741 1 0 FJAFMM COc1cc([O-])c(C(C)=C(C)C)c2c1C(=O)C[C@H](c1ccc(O)cc1)O2 ZINC000103204752 209248538 /nfs/dbraw/zinc/24/85/38/209248538.db2.gz RWTFCZYTBQFIQY-QGZVFWFLSA-N -1 1 354.402 4.626 1 0 FJAFMM CCCCOc1cc([O-])c(C(=O)CC(C)C)c(O)c1C(=O)CC(C)C ZINC000040409573 208252929 /nfs/dbraw/zinc/25/29/29/208252929.db2.gz PUTBVXPKXAQFCG-UHFFFAOYSA-N -1 1 350.455 4.734 1 0 FJAFMM Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(Cl)c(Cl)c1 ZINC000053296388 221044836 /nfs/dbraw/zinc/04/48/36/221044836.db2.gz FXXZBAHVAGPHLH-UHFFFAOYSA-N -1 1 350.654 4.756 1 0 FJAFMM CCCC[C@@H]1Cc2[nH]c(=S)[n-]c(=O)c2[C@H](c2ccc(C(C)C)cc2)O1 ZINC000095566994 209080845 /nfs/dbraw/zinc/08/08/45/209080845.db2.gz RMWUUAXMODOHIW-QAPCUYQASA-N -1 1 358.507 4.777 3 0 FJAFMM O=c1[nH][n-]c2c1[C@@H](c1cccc(Cl)c1)CC(c1ccc(Cl)cc1)=C2 ZINC000102938138 222315080 /nfs/dbraw/zinc/31/50/80/222315080.db2.gz NEFBVFIRHDIGMR-AEFFLSMTSA-N -1 1 357.240 4.666 1 0 FJAFMM O=c1cc(Cc2c(Cl)cccc2Cl)nc(SC2CCCC2)[n-]1 ZINC000013556503 220073888 /nfs/dbraw/zinc/07/38/88/220073888.db2.gz PTYWSTOKSFPGQB-UHFFFAOYSA-N -1 1 355.290 4.702 1 0 FJAFMM CCCC(=O)c1c([O-])c2c(CCC)cc(=O)oc2c2c1OC(C)(C)C=C2 ZINC000014448227 220124697 /nfs/dbraw/zinc/12/46/97/220124697.db2.gz SMRSMFDNXPPPCA-UHFFFAOYSA-N -1 1 356.418 4.618 1 0 endogenous,in-man FJAFMM CSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1)C1=C(CC(C)(C)CC1=O)N2 ZINC000100638153 222248157 /nfs/dbraw/zinc/24/81/57/222248157.db2.gz IZKCKIYKSIIUFD-AWEZNQCLSA-N -1 1 367.474 4.754 1 0 FJAFMM O=C1C=C([O-])CC([C@H]2C[C@@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000103010139 222318482 /nfs/dbraw/zinc/31/84/82/222318482.db2.gz ZGNWACSWSPOQCW-HUUCEWRRSA-N -1 1 364.285 4.766 1 0 FJAFMM CC[C@H](C)C[C@@H](c1nc(C(=O)[O-])c(-c2c[nH]c3ccccc32)o1)N(C)C ZINC000014587331 560222538 /nfs/dbraw/zinc/22/25/38/560222538.db2.gz PBQNIVCBQWLBLF-LRDDRELGSA-N -1 1 355.438 4.560 1 0 in-vitro FJAFMM Cc1c(Cc2c(Cl)cccc2Cl)nc(SCC(C)C)[n-]c1=O ZINC000013556526 220073187 /nfs/dbraw/zinc/07/31/87/220073187.db2.gz UGZFCHOGFAEXKF-UHFFFAOYSA-N -1 1 357.306 4.724 1 0 FJAFMM [O-]c1ccc2c(-c3nc4ccc(O)cc4o3)cccc2c1Br ZINC000013583584 220077280 /nfs/dbraw/zinc/07/72/80/220077280.db2.gz NPHLLDMZCRPOSY-UHFFFAOYSA-N -1 1 356.175 4.822 1 0 FJAFMM COC[C@H]1CCCCCc2c([O-])c([C@@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100916031 222256751 /nfs/dbraw/zinc/25/67/51/222256751.db2.gz VPXXSTZDNSFSTJ-MJGOQNOKSA-N -1 1 368.473 4.734 1 0 FJAFMM O=c1[nH][n-]c2c1[C@@H](c1cccc(Cl)c1)CC(c1ccc(Cl)cc1)=C2 ZINC000102938145 222315009 /nfs/dbraw/zinc/31/50/09/222315009.db2.gz NEFBVFIRHDIGMR-SJLPKXTDSA-N -1 1 357.240 4.666 1 0 FJAFMM O=c1[nH][n-]c2c1[C@H](c1cccc(Cl)c1)CC(c1ccc(Cl)cc1)=C2 ZINC000102938135 222315395 /nfs/dbraw/zinc/31/53/95/222315395.db2.gz NEFBVFIRHDIGMR-WMZOPIPTSA-N -1 1 357.240 4.666 1 0 FJAFMM COc1ccc(C(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)c([O-])c1 ZINC000040379682 208248471 /nfs/dbraw/zinc/24/84/71/208248471.db2.gz YBPAYNANKZRFDY-UHFFFAOYSA-N -1 1 368.458 4.702 1 0 FJAFMM CC(C)=CCc1c2oc3c(c2ccc1O)COc1cc([O-])c(C=O)cc1-3 ZINC000049088268 221018927 /nfs/dbraw/zinc/01/89/27/221018927.db2.gz AGFXXWXSPAYWMF-UHFFFAOYSA-N -1 1 350.370 4.725 1 0 in-vivo FJAFMM COC[C@H]1CCCCCc2c([O-])c([C@H](c3ccccc3)C3CC3)c(=O)oc21 ZINC000100916034 222256946 /nfs/dbraw/zinc/25/69/46/222256946.db2.gz VPXXSTZDNSFSTJ-IEBWSBKVSA-N -1 1 368.473 4.734 1 0 FJAFMM CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(C)cc1)C1=C(CCCC1=O)N2 ZINC000101891309 222286016 /nfs/dbraw/zinc/28/60/16/222286016.db2.gz WAATZNBFXLCSHV-OAHLLOKOSA-N -1 1 367.474 4.817 1 0 FJAFMM O=C1C[C@H](c2ccccc2)CC2=C1S(=O)(=O)c1cc(Cl)ccc1[N-]2 ZINC000100796237 209217864 /nfs/dbraw/zinc/21/78/64/209217864.db2.gz YMOQMQBORYXSBF-GFCCVEGCSA-N -1 1 359.834 4.547 1 0 FJAFMM O=c1[nH]c2cc(-c3ccncc3)ccc2c2nc(-c3ccccc3Cl)[n-]c21 ZINC000096270714 209148400 /nfs/dbraw/zinc/14/84/00/209148400.db2.gz FUSNGHKYBLQGJW-UHFFFAOYSA-N -1 1 372.815 4.787 1 0 FJAFMM O=c1[nH]c2cc(-c3ccncc3)ccc2c2[n-]c(-c3ccccc3Cl)nc21 ZINC000096270714 209148403 /nfs/dbraw/zinc/14/84/03/209148403.db2.gz FUSNGHKYBLQGJW-UHFFFAOYSA-N -1 1 372.815 4.787 1 0 FJAFMM COc1cc2oc(-c3ccc(O)cc3O)c(C=O)c2c([O-])c1CC=C(C)C ZINC000015148894 220147991 /nfs/dbraw/zinc/14/79/91/220147991.db2.gz PXSWSGDFRGTMGP-UHFFFAOYSA-N -1 1 368.385 4.546 1 0 FJAFMM O=c1[nH][n-]c2c1[C@H](c1cccc(Cl)c1)CC(c1ccc(Cl)cc1)=C2 ZINC000102938141 222315516 /nfs/dbraw/zinc/31/55/16/222315516.db2.gz NEFBVFIRHDIGMR-FUHWJXTLSA-N -1 1 357.240 4.666 1 0 FJAFMM O=C1C=C([O-])CC([C@@H]2C[C@@H]2c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000103015936 222318339 /nfs/dbraw/zinc/31/83/39/222318339.db2.gz ZGNWACSWSPOQCW-CABCVRRESA-N -1 1 364.285 4.766 1 0 FJAFMM Cc1ccc([C@H]2c3c(=O)[n-]c(=S)[nH]c3NC3=C2C(=O)CC(C)(C)C3)cc1 ZINC000100644717 209216381 /nfs/dbraw/zinc/21/63/81/209216381.db2.gz NNPNJLVTDNFTKX-CQSZACIVSA-N -1 1 367.474 4.629 1 0 FJAFMM O=c1c(-c2ccccc2)c([O-])cc(-c2cccnc2)n1-c1ccc(Cl)cc1 ZINC000006816478 207168573 /nfs/dbraw/zinc/16/85/73/207168573.db2.gz FVBHESICIUNEMN-UHFFFAOYSA-N -1 1 374.827 4.926 1 0 FJAFMM