smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])OC[C@H]2[NH2+]C[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O ZINC000016052290 561753879 /nfs/dbraw/zinc/75/38/79/561753879.db2.gz NDQDTBCXPOIQGT-UHNJQBFTSA-N -1 2 542.335 -3.028 1 0 in-vitro KAAFLM CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C ZINC000026156308 561768235 /nfs/dbraw/zinc/76/82/35/561768235.db2.gz GSJUDVVVSUJCMF-ZOBUZTSGSA-N -1 2 515.460 -1.808 1 0 KAAFLM CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C ZINC000026156308 561768233 /nfs/dbraw/zinc/76/82/33/561768233.db2.gz GSJUDVVVSUJCMF-ZOBUZTSGSA-N -1 2 515.460 -1.808 1 0 KAAFLM CC(C)C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(=O)[O-])NC1=O ZINC000026577018 561800858 /nfs/dbraw/zinc/80/08/58/561800858.db2.gz 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544.458 -3.199 1 0 KAAFLM CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCC1)c1ccc(O[P@](=O)([O-])O)cc1 ZINC000026732137 561816730 /nfs/dbraw/zinc/81/67/30/561816730.db2.gz LQTBFYRJYPVRAW-HOCLYGCPSA-N -1 2 513.444 -1.390 1 0 KAAFLM CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCC1)c1ccc(O[P@@](=O)([O-])O)cc1 ZINC000026732137 561816729 /nfs/dbraw/zinc/81/67/29/561816729.db2.gz LQTBFYRJYPVRAW-HOCLYGCPSA-N -1 2 513.444 -1.390 1 0 KAAFLM CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC1)c1ccc(O[P@](=O)([O-])O)cc1 ZINC000026741888 561818309 /nfs/dbraw/zinc/81/83/09/561818309.db2.gz RCDCXHOAJXNOGI-RDJZCZTQSA-N -1 2 527.471 -1.000 1 0 KAAFLM CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCCCC1)c1ccc(O[P@@](=O)([O-])O)cc1 ZINC000026741888 561818308 /nfs/dbraw/zinc/81/83/08/561818308.db2.gz RCDCXHOAJXNOGI-RDJZCZTQSA-N -1 2 527.471 -1.000 1 0 KAAFLM CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)C)c1ccc(O[P@](=O)([O-])O)cc1 ZINC000026742219 561818305 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