smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCC[C@H]1NC(N)=[NH+]C(CCCO)=C1C(=O)OCCCCCNC(N)=[NH2+]	ZINC000044404257	563172535	/nfs/dbraw/zinc/17/25/35/563172535.db2.gz	SRHFQFGLHRUFNH-HXUWFJFHSA-N	2	1	480.698	3.627	1	30		JHEFMP
CC(=NNC(N)=[NH2+])c1ccc(NC(=O)c2ccc(Nc3cc[n+](C)c4cc([N+](=O)[O-])ccc34)cc2)cc1	ZINC000038811366	563135638	/nfs/dbraw/zinc/13/56/38/563135638.db2.gz	VPLTVOYIXBNGMH-UHFFFAOYSA-O	2	1	497.539	3.775	1	30		JHEFMP
C[N@H+]1CC[C@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1	ZINC000045227162	563179939	/nfs/dbraw/zinc/17/99/39/563179939.db2.gz	IJKIEYGALCQNPZ-ZEQRLZLVSA-N	2	1	454.574	3.799	1	30		JHEFMP
C[NH+]1CC[C@H](Oc2ccc(C[N@@H+]3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1	ZINC000045227162	563179940	/nfs/dbraw/zinc/17/99/40/563179940.db2.gz	IJKIEYGALCQNPZ-ZEQRLZLVSA-N	2	1	454.574	3.799	1	30		JHEFMP
C[NH+]1CC[C@H](Oc2ccc(C[N@H+]3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1	ZINC000045227162	563179941	/nfs/dbraw/zinc/17/99/41/563179941.db2.gz	IJKIEYGALCQNPZ-ZEQRLZLVSA-N	2	1	454.574	3.799	1	30		JHEFMP
C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=C(CO)c1cc(OC)c(O)cc1Cc1ccc(N)[nH+]c1	ZINC000085630619	291509962	/nfs/dbraw/zinc/50/99/62/291509962.db2.gz	CYOBGFLTUYZBSC-VVJWVBNBSA-N	2	1	497.636	3.679	1	30	biogenic,in-vitro	JHEFMP
C[N@H+]1CC[C@@H](Oc2ccc(C[NH+]3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1	ZINC000045227165	563179850	/nfs/dbraw/zinc/17/98/50/563179850.db2.gz	IJKIEYGALCQNPZ-BJKOFHAPSA-N	2	1	454.574	3.799	1	30		JHEFMP
C[NH+]1CC[C@@H](Oc2ccc(C[N@@H+]3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1	ZINC000045227165	563179852	/nfs/dbraw/zinc/17/98/52/563179852.db2.gz	IJKIEYGALCQNPZ-BJKOFHAPSA-N	2	1	454.574	3.799	1	30		JHEFMP
C[NH+]1CC[C@@H](Oc2ccc(C[N@H+]3CC[C@H](NC(=O)c4cccc(C#N)c4)C3)c3ccccc23)C1	ZINC000045227165	563179854	/nfs/dbraw/zinc/17/98/54/563179854.db2.gz	IJKIEYGALCQNPZ-BJKOFHAPSA-N	2	1	454.574	3.799	1	30		JHEFMP
C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1ccc(N)[nH+]c1	ZINC000085630655	560068176	/nfs/dbraw/zinc/06/81/76/560068176.db2.gz	WEHVLCRGPNIWDS-JBVUFVISSA-N	2	1	483.609	3.636	1	30	biogenic,in-vitro	JHEFMP
CC(C)(C[NH+]1CCOCC1)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)C[NH+]2CCOCC2)cc1	ZINC000031817256	563108355	/nfs/dbraw/zinc/10/83/55/563108355.db2.gz	XKMFAYNCWKPMDT-WGDLNXRISA-N	2	1	468.638	3.568	1	30		JHEFMP
C[NH+]1CCN(CCc2ccc(Nc3ncc(C#N)c(-c4ccc(C(C)(C)[NH3+])cc4)n3)cc2)CC1	ZINC000021290186	563016682	/nfs/dbraw/zinc/01/66/82/563016682.db2.gz	LNPGEMWHMALOTH-UHFFFAOYSA-N	2	1	455.610	3.743	1	30		JHEFMP
CCCCCCCCCCC[C@@H]1NC(N)=[NH+]C(CCCO)=C1C(=O)OCCCCCNC(N)=[NH2+]	ZINC000044404261	563172514	/nfs/dbraw/zinc/17/25/14/563172514.db2.gz	SRHFQFGLHRUFNH-FQEVSTJZSA-N	2	1	480.698	3.627	1	30		JHEFMP
CC(=NNC(N)=[NH2+])c1ccc(NC(=O)Nc2ccc(Nc3cc[n+](C)c4ccc(N)cc34)cc2)cc1	ZINC000038811368	563135618	/nfs/dbraw/zinc/13/56/18/563135618.db2.gz	ASTXZKHCCWKWLW-UHFFFAOYSA-O	2	1	482.572	3.841	1	30		JHEFMP