smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)[Si](C)(C)OC[C@H]1CCC[N@@H+]1CC(=O)Nc1cccc(C(=O)[O-])n1 ZINC001590451536 990014445 /nfs/dbraw/zinc/01/44/45/990014445.db2.gz MXAXAEOCTHFNQJ-CQSZACIVSA-N 0 2 393.560 3.205 20 50 GGGDLN CC(C)(C)[Si](C)(C)OC[C@H]1CCC[N@H+]1CC(=O)Nc1cccc(C(=O)[O-])n1 ZINC001590451536 990014449 /nfs/dbraw/zinc/01/44/49/990014449.db2.gz MXAXAEOCTHFNQJ-CQSZACIVSA-N 0 2 393.560 3.205 20 50 GGGDLN CC(C)c1ccc([C@@H]2C[C@H]2C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000824347749 608578177 /nfs/dbraw/zinc/57/81/77/608578177.db2.gz MLSZXRPNKJHYLD-LSDHHAIUSA-N 0 2 397.870 3.285 20 50 GGGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C1CCC(c2ccccc2)CC1 ZINC000826445440 608578986 /nfs/dbraw/zinc/57/89/86/608578986.db2.gz USPWEPJPVBWEOH-UHFFFAOYSA-N 0 2 397.870 3.332 20 50 GGGDLN O=C(NNc1cccc[nH+]1)c1ccc(Sc2ccccc2-c2nnn[n-]2)cc1 ZINC000826449536 1428003755 /nfs/dbraw/zinc/00/37/55/1428003755.db2.gz XUXLOPYCVBVTKX-UHFFFAOYSA-N 0 2 389.444 3.170 20 50 GGGDLN C[C@@H]1CCC[N@H+](Cc2csc(NC(=O)NNc3cccc(C(=O)[O-])c3)n2)C1 ZINC000833615047 605631519 /nfs/dbraw/zinc/63/15/19/605631519.db2.gz ZRYIUUFWSYJUFG-GFCCVEGCSA-N 0 2 389.481 3.222 20 50 GGGDLN C[C@@H]1CCC[N@@H+](Cc2csc(NC(=O)NNc3cccc(C(=O)[O-])c3)n2)C1 ZINC000833615047 605631523 /nfs/dbraw/zinc/63/15/23/605631523.db2.gz ZRYIUUFWSYJUFG-GFCCVEGCSA-N 0 2 389.481 3.222 20 50 GGGDLN C[C@H]1CCC[N@H+](Cc2csc(NC(=O)NNc3cccc(C(=O)[O-])c3)n2)C1 ZINC000833615048 605631778 /nfs/dbraw/zinc/63/17/78/605631778.db2.gz ZRYIUUFWSYJUFG-LBPRGKRZSA-N 0 2 389.481 3.222 20 50 GGGDLN C[C@H]1CCC[N@@H+](Cc2csc(NC(=O)NNc3cccc(C(=O)[O-])c3)n2)C1 ZINC000833615048 605631783 /nfs/dbraw/zinc/63/17/83/605631783.db2.gz ZRYIUUFWSYJUFG-LBPRGKRZSA-N 0 2 389.481 3.222 20 50 GGGDLN Cc1cc(CCCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c(C)s1 ZINC000826266508 608576050 /nfs/dbraw/zinc/57/60/50/608576050.db2.gz QOYFCTBHJSUJEW-UHFFFAOYSA-N 0 2 391.888 3.059 20 50 GGGDLN C[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc2ccccc2c1 ZINC000824040496 608576960 /nfs/dbraw/zinc/57/69/60/608576960.db2.gz QVZQUMOIOSEARN-NSHDSACASA-N 0 2 393.838 3.315 20 50 GGGDLN O=C(CCCc1ccc(Cl)cc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826406559 608579991 /nfs/dbraw/zinc/57/99/91/608579991.db2.gz CCLRUOVGBURWIB-UHFFFAOYSA-N 0 2 392.250 3.035 20 50 GGGDLN C[C@@H](CCCc1ccccc1)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824400438 946680074 /nfs/dbraw/zinc/68/00/74/946680074.db2.gz HVNYMANLRXLLPY-LBPRGKRZSA-N 0 2 385.859 3.017 20 50 GGGDLN O=C([O-])c1cccnc1NNC(=O)Nc1cccc(-c2[nH+]cc3n2CCCC3)c1 ZINC001594782172 953641266 /nfs/dbraw/zinc/64/12/66/953641266.db2.gz QHEOHJOLVCKCSU-UHFFFAOYSA-N 0 2 392.419 3.128 20 50 GGGDLN CCc1ccc([C@H](C)CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000825704671 608573258 /nfs/dbraw/zinc/57/32/58/608573258.db2.gz MPXWIMJUGZEGGS-LLVKDONJSA-N 0 2 385.859 3.114 20 50 GGGDLN Cc1ccc([C@H](Cn2cc[nH+]c2)NC(=O)NNc2cccc(C(=O)[O-])c2)c(C)c1 ZINC000833749291 605747336 /nfs/dbraw/zinc/74/73/36/605747336.db2.gz PQZALCVJOLDFMO-IBGZPJMESA-N 0 2 393.447 3.266 20 50 GGGDLN CC(C)[C@@H](CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1 ZINC000824192379 608574146 /nfs/dbraw/zinc/57/41/46/608574146.db2.gz JGIMADBITQHRPX-CQSZACIVSA-N 0 2 385.859 3.188 20 50 GGGDLN CC[C@@H](CC1CCCCC1)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825114940 608576819 /nfs/dbraw/zinc/57/68/19/608576819.db2.gz RYXHULXOSFZRBD-LBPRGKRZSA-N 0 2 377.880 3.355 20 50 GGGDLN CC[C@H](CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc(C)cc1 ZINC000825081226 608579483 /nfs/dbraw/zinc/57/94/83/608579483.db2.gz HPDPONIXCGITRJ-GFCCVEGCSA-N 0 2 385.859 3.251 20 50 GGGDLN CC[C@H](CC1CCCCC1)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000825114928 608576867 /nfs/dbraw/zinc/57/68/67/608576867.db2.gz RYXHULXOSFZRBD-GFCCVEGCSA-N 0 2 377.880 3.355 20 50 GGGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cc2cc(F)ccc2s1 ZINC000826446085 608576947 /nfs/dbraw/zinc/57/69/47/608576947.db2.gz ZEAZQONWDZTNMS-UHFFFAOYSA-N 0 2 389.803 3.026 20 50 GGGDLN CC(C)c1ccc([C@H]2C[C@H]2C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000824347748 608578050 /nfs/dbraw/zinc/57/80/50/608578050.db2.gz MLSZXRPNKJHYLD-HUUCEWRRSA-N 0 2 397.870 3.285 20 50 GGGDLN CC(C)Cc1ccc(CCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000824280068 608578210 /nfs/dbraw/zinc/57/82/10/608578210.db2.gz CCDWRWVYNMUYCP-UHFFFAOYSA-N 0 2 399.886 3.190 20 50 GGGDLN CC[C@H](C)[C@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1 ZINC000825051004 608579355 /nfs/dbraw/zinc/57/93/55/608579355.db2.gz MTMUUBBLDUXZOE-ZBEGNZNMSA-N 0 2 385.859 3.188 20 50 GGGDLN Cc1cc(-c2nnn[n-]2)ccc1C(=O)NNc1cc[nH+]c2cc(Cl)ccc12 ZINC000826249635 1450377870 /nfs/dbraw/zinc/37/78/70/1450377870.db2.gz MFTQNTYMOGNTDV-UHFFFAOYSA-N 0 2 379.811 3.134 20 50 GGGDLN CC(C)(C)[Si](C)(C)OC[C@@H]1CCC[N@@H+]1CC(=O)Nc1cccc(C(=O)[O-])n1 ZINC001590451531 990014397 /nfs/dbraw/zinc/01/43/97/990014397.db2.gz MXAXAEOCTHFNQJ-AWEZNQCLSA-N 0 2 393.560 3.205 20 50 GGGDLN CC(C)(C)[Si](C)(C)OC[C@@H]1CCC[N@H+]1CC(=O)Nc1cccc(C(=O)[O-])n1 ZINC001590451531 990014399 /nfs/dbraw/zinc/01/43/99/990014399.db2.gz MXAXAEOCTHFNQJ-AWEZNQCLSA-N 0 2 393.560 3.205 20 50 GGGDLN CN(C)c1[nH+]ccc2cc(NC(=O)NNc3ccc(CC(=O)[O-])cc3)ccc21 ZINC001598358798 991480981 /nfs/dbraw/zinc/48/09/81/991480981.db2.gz PPMPASLYTAQUOW-UHFFFAOYSA-N 0 2 379.420 3.077 20 50 GGGDLN Cc1ccc(CCCCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000826287675 608574685 /nfs/dbraw/zinc/57/46/85/608574685.db2.gz YERKNUBFGWYSQQ-UHFFFAOYSA-N 0 2 385.859 3.080 20 50 GGGDLN Cc1ccc([C@@H](Cn2cc[nH+]c2)NC(=O)NNc2cccc(C(=O)[O-])c2)c(C)c1 ZINC000833749292 605747349 /nfs/dbraw/zinc/74/73/49/605747349.db2.gz PQZALCVJOLDFMO-LJQANCHMSA-N 0 2 393.447 3.266 20 50 GGGDLN N#CC(=Cc1ccc(O)c(Br)c1)C(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826379637 608217963 /nfs/dbraw/zinc/21/79/63/608217963.db2.gz XQORUWKSXVNNQP-MLPAPPSSSA-N 0 2 396.204 3.125 20 50 GGGDLN CC(=CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1Cl ZINC000823943098 608574404 /nfs/dbraw/zinc/57/44/04/608574404.db2.gz NAMYPRALYNZALU-RMKNXTFCSA-N 0 2 390.234 3.115 20 50 GGGDLN O=C(NNc1ccc(-c2nn[nH]n2)c(C(F)(F)F)c1)c1cccc(Cl)c1O ZINC000826446497 948312905 /nfs/dbraw/zinc/31/29/05/948312905.db2.gz NXIWJGOSRMEXMW-UHFFFAOYSA-N 0 2 398.732 3.001 20 50 GGGDLN CN(C)c1[nH+]ccc2cc(NC(=O)NNc3ccc(C(=O)[O-])cc3F)ccc21 ZINC001598358769 991481005 /nfs/dbraw/zinc/48/10/05/991481005.db2.gz NSKRXNJBCJKIMS-UHFFFAOYSA-N 0 2 383.383 3.287 20 50 GGGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc(-c2ccc(F)cc2)o1 ZINC000826445761 608577756 /nfs/dbraw/zinc/57/77/56/608577756.db2.gz IUJWZFDIXIMPGK-UHFFFAOYSA-N 0 2 399.773 3.071 20 50 GGGDLN CC(C)c1ccc2cc(C(=O)NNc3cc(-c4nn[nH]n4)cc(Cl)n3)[nH]c2c1 ZINC000824347798 608578193 /nfs/dbraw/zinc/57/81/93/608578193.db2.gz NZWRCKGJSXIJAL-UHFFFAOYSA-N 0 2 396.842 3.277 20 50 GGGDLN CC[C@H](C)[C@@H](C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1 ZINC000825051003 608579353 /nfs/dbraw/zinc/57/93/53/608579353.db2.gz MTMUUBBLDUXZOE-MEDUHNTESA-N 0 2 385.859 3.188 20 50 GGGDLN