smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@@H](SCCOC(=O)c2ccccc2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004403522 552459287 /nfs/dbraw/zinc/45/92/87/552459287.db2.gz VMSQKUCYEMOKMM-JYTFYWDYSA-N 0 1 528.624 -0.296 40 0 in-vitro KBABMN CO[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@@H](SCCOC(=O)c2ccccc2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004403526 552459261 /nfs/dbraw/zinc/45/92/61/552459261.db2.gz VMSQKUCYEMOKMM-SDMLJNSESA-N 0 1 528.624 -0.296 40 0 in-vitro KBABMN CO[C@@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@@H](SCCOC(=O)c2ccccc2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004403528 552459296 /nfs/dbraw/zinc/45/92/96/552459296.db2.gz VMSQKUCYEMOKMM-KMCILCPGSA-N 0 1 528.624 -0.296 40 0 in-vitro KBABMN CO[C@H](C)[C@@H](NC(=O)[C@@H]1CCCN1C)[C@H]1O[C@@H](SCCOC(=O)c2ccccc2O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000004403531 552459277 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KBABMN COC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000070665142 553595756 /nfs/dbraw/zinc/59/57/56/553595756.db2.gz IEJJQYIOWNZILK-NJDAHSKKSA-N 0 1 587.634 -0.573 40 0 KBABMN COC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000070665145 553595689 /nfs/dbraw/zinc/59/56/89/553595689.db2.gz IEJJQYIOWNZILK-NJYVYQBISA-N 0 1 587.634 -0.573 40 0 KBABMN NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000071788363 553638632 /nfs/dbraw/zinc/63/86/32/553638632.db2.gz RHQSQYAZCCLOEX-ACRUOGEOSA-N 0 1 525.610 -0.767 40 0 KBABMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CC[S@](C)=O ZINC000071788372 553638555 /nfs/dbraw/zinc/63/85/55/553638555.db2.gz HYZHONGSQNXMPH-GIJCIMRHSA-N 0 1 603.742 -0.802 40 0 KBABMN C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)CC[S@@](C)=O ZINC000071788373 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