smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCOc2cccc(O)c2C(=O)OC)ccc1N(C(=O)C(=O)[O-])c1ccccc1C(=O)[O-] ZINC000003991175 561693464 /nfs/dbraw/zinc/69/34/64/561693464.db2.gz IQYFRRLUZSIOTL-DEOSSOPVSA-N -2 0 663.680 3.211 10 0 KGAERL Cc1c(C(=O)Nc2c([O-])c3ccc(O)c(C)c3oc2=O)c[nH]c1C(=O)Nc1c([O-])c2ccc(O)c(C)c2oc1=O ZINC000004654788 560199194 /nfs/dbraw/zinc/19/91/94/560199194.db2.gz KUACUXAJPDYURP-UHFFFAOYSA-N -2 0 547.476 3.480 10 0 in-vitro KGAERL C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](OS(=O)(=O)[O-])C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000030160220 571742068 /nfs/dbraw/zinc/74/20/68/571742068.db2.gz GLYPHOJMMLQNJQ-GYPHWSFCSA-N -2 0 529.696 3.421 10 0 endogenous,in-man KGAERL CC(=O)O[C@@H]1[C@@H](O)C[C@@]2(C)[C@H](CC[C@@H](C)[C@]23Cc2c(c4c(cc2O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C4)O3)C1(C)C ZINC000038139727 291776731 /nfs/dbraw/zinc/77/67/31/291776731.db2.gz LJNMHPFLAKKPEX-WBCNMDLZSA-N -2 0 573.639 3.115 10 0 KGAERL CC(=O)O[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(c4c(cc2O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C4)O3)C1(C)C ZINC000038139728 554261127 /nfs/dbraw/zinc/26/11/27/554261127.db2.gz LJNMHPFLAKKPEX-OJILUNQKSA-N -2 0 573.639 3.115 10 0 KGAERL CC(=O)O[C@@H]1[C@@H](O)C[C@@]2(C)[C@H](CC[C@@H](C)[C@@]23Cc2c(c4c(cc2O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C4)O3)C1(C)C ZINC000038139729 291776697 /nfs/dbraw/zinc/77/66/97/291776697.db2.gz LJNMHPFLAKKPEX-OHEWWEMLSA-N -2 0 573.639 3.115 10 0 KGAERL CC(=O)O[C@@H]1[C@@H](O)C[C@@]2(C)[C@@H](CC[C@@H](C)[C@@]23Cc2c(c4c(cc2O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C4)O3)C1(C)C ZINC000038139730 554261154 /nfs/dbraw/zinc/26/11/54/554261154.db2.gz LJNMHPFLAKKPEX-IBFQIQNRSA-N -2 0 573.639 3.115 10 0 KGAERL C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040164387 554282740 /nfs/dbraw/zinc/28/27/40/554282740.db2.gz DKXXSIJHWWVNMO-GYPHWSFCSA-N -2 0 529.696 3.421 10 0 endogenous,in-man KGAERL Cc1noc(C)c1S(=O)(=O)[N-]c1ccc2c(c1)oc1ccc(S(=O)(=O)N[C@@H](C(=O)[O-])C(C)C)cc12 ZINC000040914529 562083746 /nfs/dbraw/zinc/08/37/46/562083746.db2.gz NSGAOCYSLOCKGW-HXUWFJFHSA-N -2 0 521.573 3.379 10 0 KGAERL C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000090160644 562753683 /nfs/dbraw/zinc/75/36/83/562753683.db2.gz GIQXKAXWRLHLDD-VYACWCJYSA-N -2 0 552.705 3.424 10 0 KGAERL CCNC(=O)Nc1nc2c(cc(-c3cnc(C(C)(C)OP(=O)([O-])[O-])nc3)c(F)c2[C@H]2CCCO2)[nH]1 ZINC000095566061 562764804 /nfs/dbraw/zinc/76/48/04/562764804.db2.gz COTQDURISRILOR-CQSZACIVSA-N -2 0 508.447 3.496 10 0 KGAERL Nc1ccc(/C=C\c2ccc(-n3nc4cc(S(=O)(=O)[O-])c5ccccc5c4n3)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 ZINC000100374172 193907481 /nfs/dbraw/zinc/90/74/81/193907481.db2.gz XQKZTBOOQODQOQ-WAYWQWQTSA-N -3 0 602.628 3.066 10 0 KGAERL CNC1(c2ccc(C)cc2)[P@@](=O)([O-])O[P@@](=O)([O-])C(NC)(c2ccc(C)cc2)[P@](=O)([O-])O[P@@]1(=O)[O-] ZINC000103558811 555447592 /nfs/dbraw/zinc/44/75/92/555447592.db2.gz PRRAOAIFRWJOEH-UHFFFAOYSA-N -4 0 554.306 3.451 10 0 KGAERL CN[C@]1(c2ccc(C)cc2)[P@@](=O)([O-])O[P@](=O)([O-])[C@](NC)(c2ccc(C)cc2)[P@](=O)([O-])O[P@]1(=O)[O-] ZINC000253537572 572300187 /nfs/dbraw/zinc/30/01/87/572300187.db2.gz PRRAOAIFRWJOEH-IYARVYRRSA-N -4 0 554.306 3.451 10 0 KGAERL