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@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000003983940 552424741 /nfs/dbraw/zinc/42/47/41/552424741.db2.gz PSWFFKRAVBDQEG-HGUQERDASA-N 0 1 679.776 -2.191 40 0 KAABMN CC(C)[C@@H](NC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-] ZINC000003983941 552424808 /nfs/dbraw/zinc/42/48/08/552424808.db2.gz PSWFFKRAVBDQEG-SWAMLEPWSA-N 0 1 679.776 -2.191 40 0 in-vitro KAABMN CC(C)[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)[O-] ZINC000004217550 552450412 /nfs/dbraw/zinc/45/04/12/552450412.db2.gz COIXXKVZEXZCLU-YXWQFLTLSA-N 0 1 516.600 -2.624 40 0 in-man KAABMN 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C[S@@](=O)CC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000070665100 553595547 /nfs/dbraw/zinc/59/55/47/553595547.db2.gz PPPIQFCACVAEFF-PEAVCUMPSA-N 0 1 549.625 -1.017 40 0 KAABMN C[S@](=O)CC[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(N)=O ZINC000070665102 553595779 /nfs/dbraw/zinc/59/57/79/553595779.db2.gz PPPIQFCACVAEFF-JELLJARASA-N 0 1 549.625 -1.017 40 0 KAABMN NC(=[NH2+])NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000071788342 553638263 /nfs/dbraw/zinc/63/82/63/553638263.db2.gz USSUMSBPLJWFSZ-TUFLPTIASA-N 0 1 572.667 -1.513 40 0 KAABMN C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)[C@@H](C)O)C(=O)[O-] ZINC000085479358 1066229233 /nfs/dbraw/zinc/22/92/33/1066229233.db2.gz YVFPWIYJBDOMTK-GCDDFEJLSA-N 0 1 776.805 -5.834 40 0 KAABMN 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