smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=S)N/N=C/c1ccc(S(=O)(=O)NCCNS(=O)(=O)c2ccc(/C=N/NC(N)=S)c([O-])c2)cc1[O-]	ZINC000006147951	552549157	/nfs/dbraw/zinc/54/91/57/552549157.db2.gz	DFJSBHFOFBOXPK-VGENTYGXSA-N	-2	3	574.692	-1.311	40	30		KAEBHL
O=C[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H](C=O)n1cnc2c1nc[n-]c2=O	ZINC000034848194	554021010	/nfs/dbraw/zinc/02/10/10/554021010.db2.gz	FOMFUVPLGRLZNH-NKWVEPMBSA-N	-5	3	506.150	-1.256	40	30		KAEBHL
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000056897657	554351419	/nfs/dbraw/zinc/35/14/19/554351419.db2.gz	KQDIGHIVUUADBZ-PEDHHIEDSA-N	-2	3	588.575	-2.430	40	30	endogenous,in-man	KAEBHL
NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000059940668	554481853	/nfs/dbraw/zinc/48/18/53/554481853.db2.gz	BGGIMXKBIBMKBL-IVZWLZJFSA-N	-4	3	521.205	-2.162	40	30		KAEBHL
O=C([O-])C1=CC(=CC=[N+]2c3cc([O-])c(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)cc3C[C@H]2C(=O)[O-])C[C@H](C(=O)[O-])N1	ZINC000062592123	554507155	/nfs/dbraw/zinc/50/71/55/554507155.db2.gz	DHHFDKNIEVKVKS-NWBLFILUSA-O	-3	3	551.481	-2.364	40	30	in-man	KAEBHL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H]2OC3(O[C@H]21)C([N+](=O)[O-])=CC(=[N+]([O-])[O-])C=C3[N+](=O)[O-]	ZINC000096900390	553757934	/nfs/dbraw/zinc/75/79/34/553757934.db2.gz	XFMMHXLUHKBKQE-UHEGPQQHSA-N	-5	3	718.271	-1.195	40	30	in-vivo	KAEBHL
O=C([O-])CN1CCN(CC(=O)ON2C(=O)CCC2=O)CCN(CC(=O)[O-])CC[NH+](CC(=O)[O-])CC1	ZINC000097972468	553967100	/nfs/dbraw/zinc/96/71/00/553967100.db2.gz	XSVWFLQICKPQAA-UHFFFAOYSA-N	-2	3	501.493	-2.931	40	30		KAEBHL
NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)nc1N	ZINC000136076444	571449203	/nfs/dbraw/zinc/44/92/03/571449203.db2.gz	LVTQIVFSMGDIPF-IVZWLZJFSA-N	-4	3	520.221	-1.873	40	30		KAEBHL
CC(=O)N[C@H](CSC1=CC2=C(C(=O)c3cccc([O-])c3C2=O)[C@]2(O)C(=O)[C@H](O)[C@](C)(O)C[C@]12O)C(=O)[O-]	ZINC000253390438	560039761	/nfs/dbraw/zinc/03/97/61/560039761.db2.gz	WLQREUAHQSBKHB-JKXZDMDOSA-N	-2	3	533.511	-1.165	40	30	biogenic,in-vitro	KAEBHL
CC(=O)N[C@H](CSC1=CC2=C(C(=O)c3cccc([O-])c3C2=O)[C@]2(O)C(=O)[C@H](O)[C@@](C)(O)C[C@]12O)C(=O)[O-]	ZINC000253390439	560039745	/nfs/dbraw/zinc/03/97/45/560039745.db2.gz	WLQREUAHQSBKHB-KAEVNIGRSA-N	-2	3	533.511	-1.165	40	30	biogenic,in-vitro	KAEBHL
CC(=O)N[C@H](CSC1=CC2=C(C(=O)c3cccc([O-])c3C2=O)[C@]2(O)C(=O)[C@H](O)[C@](C)(O)C[C@@]12O)C(=O)[O-]	ZINC000253390442	291413198	/nfs/dbraw/zinc/41/31/98/291413198.db2.gz	WLQREUAHQSBKHB-PHPHHDRQSA-N	-2	3	533.511	-1.165	40	30	biogenic,in-vitro	KAEBHL
CC(=O)N[C@H](CSC1=CC2=C(C(=O)c3cccc([O-])c3C2=O)[C@]2(O)C(=O)[C@H](O)[C@@](C)(O)C[C@@]12O)C(=O)[O-]	ZINC000253390444	291413200	/nfs/dbraw/zinc/41/32/00/291413200.db2.gz	WLQREUAHQSBKHB-QSQNIVMESA-N	-2	3	533.511	-1.165	40	30	biogenic,in-vitro	KAEBHL
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](N)CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-]	ZINC000256009656	572304996	/nfs/dbraw/zinc/30/49/96/572304996.db2.gz	WSLUAFITKPPCRS-CAEXGNQWSA-N	-2	3	604.618	-4.621	40	30		KAEBHL
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](N)CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000256009657	572305046	/nfs/dbraw/zinc/30/50/46/572305046.db2.gz	WSLUAFITKPPCRS-FQKPHLNHSA-N	-2	3	604.618	-4.621	40	30		KAEBHL
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](N)CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-]	ZINC000256009658	572305023	/nfs/dbraw/zinc/30/50/23/572305023.db2.gz	WSLUAFITKPPCRS-GZBLMMOJSA-N	-2	3	604.618	-4.621	40	30		KAEBHL
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](N)CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000256009659	572305012	/nfs/dbraw/zinc/30/50/12/572305012.db2.gz	WSLUAFITKPPCRS-QTVXIADOSA-N	-2	3	604.618	-4.621	40	30		KAEBHL