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[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000003873091	552421156	/nfs/dbraw/zinc/42/11/56/552421156.db2.gz	URLZCHNOLZSCCA-DNVJHFABSA-N	-1	1	555.632	-0.163	50	0	in-vitro	KBAAMM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004102171	552436979	/nfs/dbraw/zinc/43/69/79/552436979.db2.gz	YFGBQHOOROIVKG-FKBYEOEOSA-N	-1	1	573.672	-0.456	50	0	investigational	KBAAMM
CN(C)S(=O)(=O)c1ccc(-c2cc3c(c4c2CCN(C)C4)=NC(=O)C=3NO[C@@H](CCO)C(=O)[O-])cc1	ZINC000004394349	552458826	/nfs/dbraw/zinc/45/88/26/552458826.db2.gz	CFJRSKULEDUDKL-FQEVSTJZSA-N	-1	1	516.576	-0.783	50	0	investigational	KBAAMM
CSCC[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004557089	552467215	/nfs/dbraw/zinc/46/72/15/552467215.db2.gz	YFGBQHOOROIVKG-YPAWHYETSA-N	-1	1	573.672	-0.456	50	0		KBAAMM
COc1cccc(C(c2c(N)nc(SCC(N)=O)[n-]c2=O)c2c(N)nc(SCC(N)=O)[nH]c2=O)c1	ZINC000008426374	553018162	/nfs/dbraw/zinc/01/81/62/553018162.db2.gz	QBRNBYNXHVQTTR-UHFFFAOYSA-N	-1	1	518.581	-0.639	50	0		KBAAMM
C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](CCC(=O)[O-])C(=O)OCc1ccccc1	ZINC000008740114	553131805	/nfs/dbraw/zinc/13/18/05/553131805.db2.gz	NRIJNJDNIFIZDF-ZLGUVYLKSA-N	-1	1	528.562	-0.024	50	0	biogenic	KBAAMM
C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)OCc1ccccc1	ZINC000008740115	553131853	/nfs/dbraw/zinc/13/18/53/553131853.db2.gz	NRIJNJDNIFIZDF-NDXORKPFSA-N	-1	1	528.562	-0.024	50	0	biogenic	KBAAMM
C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](CCC(=O)[O-])C(=O)OCc1ccccc1	ZINC000008740116	553131840	/nfs/dbraw/zinc/13/18/40/553131840.db2.gz	NRIJNJDNIFIZDF-ORYQWCPZSA-N	-1	1	528.562	-0.024	50	0	biogenic	KBAAMM
C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)OCc1ccccc1	ZINC000009008086	553198553	/nfs/dbraw/zinc/19/85/53/553198553.db2.gz	NRIJNJDNIFIZDF-DQLDELGASA-N	-1	1	528.562	-0.024	50	0	biogenic	KBAAMM
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000014952116	553522361	/nfs/dbraw/zinc/52/23/61/553522361.db2.gz	URLZCHNOLZSCCA-VABKMULXSA-N	-1	1	555.632	-0.163	50	0	endogenous,in-man	KBAAMM
CN(C)S(=O)(=O)c1ccc(-c2cc3c(c4c2CCN(C)C4)=NC(=O)C=3NO[C@H](CCO)C(=O)[O-])cc1	ZINC000033991468	553980334	/nfs/dbraw/zinc/98/03/34/553980334.db2.gz	CFJRSKULEDUDKL-HXUWFJFHSA-N	-1	1	516.576	-0.783	50	0		KBAAMM
CSCC[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000097972855	553967406	/nfs/dbraw/zinc/96/74/06/553967406.db2.gz	MHNSNPIYASDSCR-WIQPIVSASA-N	-1	1	587.699	-0.067	50	0		KBAAMM
COc1ccc(-c2cc(=O)c3c([O-])c(OC)c(O[C@H]4O[C@@H](CO[C@@H]5O[C@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1	ZINC000253530683	572298441	/nfs/dbraw/zinc/29/84/41/572298441.db2.gz	PXJGTASAGKWQQJ-AYVCKALWSA-N	-1	1	664.613	-0.216	50	0		KBAAMM
COc1ccc(-c2cc(=O)c3c([O-])c(OC)c(O[C@H]4O[C@@H](CO[C@@H]5O[C@H](C)[C@H](OC(C)=O)[C@@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1	ZINC000253530685	572298445	/nfs/dbraw/zinc/29/84/45/572298445.db2.gz	PXJGTASAGKWQQJ-BHLFUERZSA-N	-1	1	664.613	-0.216	50	0		KBAAMM
COc1ccc(-c2cc(=O)c3c([O-])c(OC)c(O[C@H]4O[C@@H](CO[C@@H]5O[C@H](C)[C@@H](OC(C)=O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1	ZINC000253530687	572298434	/nfs/dbraw/zinc/29/84/34/572298434.db2.gz	PXJGTASAGKWQQJ-GVTLDHFUSA-N	-1	1	664.613	-0.216	50	0		KBAAMM
COc1ccc(-c2cc(=O)c3c([O-])c(OC)c(O[C@H]4O[C@@H](CO[C@@H]5O[C@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]5O)[C@H](O)[C@@H](O)[C@@H]4O)cc3o2)cc1	ZINC000253530689	572298452	/nfs/dbraw/zinc/29/84/52/572298452.db2.gz	PXJGTASAGKWQQJ-QCAPPXDOSA-N	-1	1	664.613	-0.216	50	0		KBAAMM
CC(C)C[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)c3ncccc3[O-])CN2C(=O)[C@H](CO)NC1=O	ZINC000952857385	1066217387	/nfs/dbraw/zinc/21/73/87/1066217387.db2.gz	FQFKTLVYWMWUJG-RTHQQOCOSA-N	-1	1	651.721	-0.740	50	0		KBAAMM
O=C(c1ccc([O-])cn1)N1CCN2C(=O)[C@H](Cc3ccccc3)NC(=O)CCCn3cc(nn3)CNC(=O)[C@H]2C1	ZINC000952862674	1066221083	/nfs/dbraw/zinc/22/10/83/1066221083.db2.gz	CUWSUODJUKYPQX-XZOQPEGZSA-N	-1	1	546.588	-0.131	50	0		KBAAMM
CC[C@H](C)[C@@H]1NC(=O)CN(C(=O)c2ncccc2[O-])CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C1=O	ZINC000952864350	1066224336	/nfs/dbraw/zinc/22/43/36/1066224336.db2.gz	UXYBFDYJIRZIPC-IDPXCYHASA-N	-1	1	594.669	-0.421	50	0		KBAAMM
CC(C)C[C@@H]1NC(=O)CN(C)C(=O)[C@H](CO)NC(=O)[C@@H]2C[C@H](NC(=O)c3ccc(F)c([O-])c3)CN2C(=O)[C@H](Cc2ccccc2)NC1=O	ZINC000952868510	1066222460	/nfs/dbraw/zinc/22/24/60/1066222460.db2.gz	AGKBYGZZCUJDAX-GKKOWRRISA-N	-1	1	668.723	-0.562	50	0		KBAAMM
CC(C)C[C@@H]1NC(=O)[C@@H](N)Cc2c3ccccc3[nH]c2SC[C@@H](C(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O	ZINC000952978790	1066228503	/nfs/dbraw/zinc/22/85/03/1066228503.db2.gz	VMNKOOMRBXXAMQ-GCLVLASRSA-N	-1	1	590.703	-0.386	50	0		KBAAMM