smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](O)CN1CCN(C(=O)C(=O)NCCCc2ccccc2)C[C@H]1C ZINC000174334081 207013124 /nfs/dbraw/zinc/01/31/24/207013124.db2.gz PHOTZTDGVJBADH-HZPDHXFCSA-N 0 2 347.459 0.649 10 0 ECAELN O=C(CN1CC[N@@H+]2CCC[C@@H]2C1)N1CC[NH+](Cc2ccco2)CC1 ZINC000170958631 436961925 /nfs/dbraw/zinc/96/19/25/436961925.db2.gz XKDPNGMVZGUHRL-MRXNPFEDSA-N 0 2 332.448 0.704 10 0 ECAELN C[C@@H](O)CNc1cc(N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)nc[nH+]1 ZINC000263538983 436969934 /nfs/dbraw/zinc/96/99/34/436969934.db2.gz BIEMMUOOWVVLJH-IWSPIJDZSA-N 0 2 334.298 0.969 10 0 ECAELN C[C@@H](O)CNc1cc(N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)[nH+]cn1 ZINC000263538983 436969937 /nfs/dbraw/zinc/96/99/37/436969937.db2.gz BIEMMUOOWVVLJH-IWSPIJDZSA-N 0 2 334.298 0.969 10 0 ECAELN CN(C)c1nccc(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])[N@@H+]2C2CC2)n1 ZINC000663225113 440038491 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ECAELN O=C1CCC(=O)N1c1ccc(S(=O)(=O)Nc2nncs2)cc1 ZINC000040176767 436263036 /nfs/dbraw/zinc/26/30/36/436263036.db2.gz HUSFSPJWALUHQJ-UHFFFAOYSA-N 0 2 338.370 0.992 10 0 ECAELN COCCCS(=O)(=O)NCC[N@@H+]1CCC[C@H]1Cn1cc[nH+]c1C ZINC000178336885 437212721 /nfs/dbraw/zinc/21/27/21/437212721.db2.gz SOXLSHPCFACYOM-HNNXBMFYSA-N 0 2 344.481 0.612 10 0 ECAELN CC(C)CC(=O)N[C@H](C(=O)NCCCc1n[nH]c(=O)[nH]1)C(C)C ZINC000081815197 164626167 /nfs/dbraw/zinc/62/61/67/164626167.db2.gz XXJWMYKMTHLELY-ZDUSSCGKSA-N 0 2 325.413 0.334 10 0 ECAELN Nc1ccc(S(=O)(=O)NN2C(=O)N[C@H](c3ccccc3)C2=O)cc1 ZINC000584596493 439604145 /nfs/dbraw/zinc/60/41/45/439604145.db2.gz NXBBLIMLVMFKAC-CYBMUJFWSA-N 0 2 346.368 0.755 10 0 ECAELN Cn1ncc(C2CC2)c1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@@H+]1C1CC1 ZINC000663230884 440038793 /nfs/dbraw/zinc/03/87/93/440038793.db2.gz VQQFHNKFWISXRB-ZIAGYGMSSA-N 0 2 332.404 0.994 10 0 ECAELN Cn1ncc(C2CC2)c1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@H+]1C1CC1 ZINC000663230884 440038799 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