smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1	ZINC000001851185	551715588	/nfs/dbraw/zinc/71/55/88/551715588.db2.gz	ZINFAXPQMLDEEJ-LIASOOKUSA-N	-1	0	522.569	-1.411	40	30		KAEBRM
Nc1nc(/C(=N/[O-])C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(/C=C4\CCN([C@@H]5CC[NH2+]C5)C4=O)CS[C@H]23)ns1	ZINC000004424091	561694936	/nfs/dbraw/zinc/69/49/36/561694936.db2.gz	VOAZJEPQLGBXGO-SDAWRPRTSA-N	-1	0	534.580	-1.442	40	30	world	KAEBRM
C[NH+](C)[C@@H]1C([O-])=C(C(=O)NCNc2nc3n[nH]nc3c(=O)[nH]2)C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12	ZINC000004758907	552476483	/nfs/dbraw/zinc/47/64/83/552476483.db2.gz	ULRJZTQCEUCEEC-YJQNBQOQSA-N	-1	0	608.568	-1.159	40	30		KAEBRM
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc(=N)n3CCO)CS[C@@H]12)c1csc(N)n1	ZINC000011616736	553339503	/nfs/dbraw/zinc/33/95/03/553339503.db2.gz	ZINFAXPQMLDEEJ-JMKKVUMWSA-N	-1	0	522.569	-1.411	40	30		KAEBRM
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc(=N)n3CCO)CS[C@@H]12)c1csc(N)n1	ZINC000011616737	553339841	/nfs/dbraw/zinc/33/98/41/553339841.db2.gz	ZINFAXPQMLDEEJ-YJYKHAFJSA-N	-1	0	522.569	-1.411	40	30		KAEBRM
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]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000056897657	554351413	/nfs/dbraw/zinc/35/14/13/554351413.db2.gz	KQDIGHIVUUADBZ-PEDHHIEDSA-N	-1	0	588.575	-2.430	40	30	endogenous,in-man	KAEBRM
O=C([O-])CN1CC[NH+](CC(=O)[O-])CCN(CC(=O)ON2C(=O)CCC2=O)CC[N@@H+](CC(=O)[O-])CC1	ZINC000097972468	553967095	/nfs/dbraw/zinc/96/70/95/553967095.db2.gz	XSVWFLQICKPQAA-UHFFFAOYSA-N	-1	0	501.493	-2.931	40	30		KAEBRM
COc1cc(C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)ccc1O	ZINC000105413288	560045227	/nfs/dbraw/zinc/04/52/27/560045227.db2.gz	AKNILCMFRRDTEY-OCSZXNGSSA-N	-1	0	512.464	-2.011	40	30	biogenic,in-vitro	KAEBRM
COc1cc(C(=O)O[C@@H]2[C@@H]3O[C@]3(CO)[C@@H]3[C@H]2C=CO[C@H]3O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)ccc1O	ZINC000105413293	560045198	/nfs/dbraw/zinc/04/51/98/560045198.db2.gz	AKNILCMFRRDTEY-DBQNOGCHSA-N	-1	0	512.464	-2.011	40	30	biogenic,in-vitro	KAEBRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc(=N)n3CCO)CS[C@@H]12)c1csc(N)n1	ZINC000147777730	571456881	/nfs/dbraw/zinc/45/68/81/571456881.db2.gz	ZINFAXPQMLDEEJ-JMHUNFFMSA-N	-1	0	522.569	-1.411	40	30		KAEBRM
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	560039759	/nfs/dbraw/zinc/03/97/59/560039759.db2.gz	WLQREUAHQSBKHB-JKXZDMDOSA-N	-1	0	533.511	-1.165	40	30	biogenic,in-vitro	KAEBRM
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	560039743	/nfs/dbraw/zinc/03/97/43/560039743.db2.gz	WLQREUAHQSBKHB-KAEVNIGRSA-N	-1	0	533.511	-1.165	40	30	biogenic,in-vitro	KAEBRM
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	291413197	/nfs/dbraw/zinc/41/31/97/291413197.db2.gz	WLQREUAHQSBKHB-PHPHHDRQSA-N	-1	0	533.511	-1.165	40	30	biogenic,in-vitro	KAEBRM
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	291413199	/nfs/dbraw/zinc/41/31/99/291413199.db2.gz	WLQREUAHQSBKHB-QSQNIVMESA-N	-1	0	533.511	-1.165	40	30	biogenic,in-vitro	KAEBRM
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-]	ZINC000256009656	572304993	/nfs/dbraw/zinc/30/49/93/572304993.db2.gz	WSLUAFITKPPCRS-CAEXGNQWSA-N	-1	0	604.618	-4.621	40	30		KAEBRM
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000256009657	572305045	/nfs/dbraw/zinc/30/50/45/572305045.db2.gz	WSLUAFITKPPCRS-FQKPHLNHSA-N	-1	0	604.618	-4.621	40	30		KAEBRM
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CO)C(=O)[O-]	ZINC000256009658	572305021	/nfs/dbraw/zinc/30/50/21/572305021.db2.gz	WSLUAFITKPPCRS-GZBLMMOJSA-N	-1	0	604.618	-4.621	40	30		KAEBRM
CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000256009659	572305010	/nfs/dbraw/zinc/30/50/10/572305010.db2.gz	WSLUAFITKPPCRS-QTVXIADOSA-N	-1	0	604.618	-4.621	40	30		KAEBRM
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1	ZINC000299821187	572140492	/nfs/dbraw/zinc/14/04/92/572140492.db2.gz	ZINFAXPQMLDEEJ-CXAGYDPISA-N	-1	0	522.569	-1.411	40	30		KAEBRM
NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(=CC(N)=O)C(=O)N1CCCC1C(=O)[O-]	ZINC001560406253	1066226732	/nfs/dbraw/zinc/22/67/32/1066226732.db2.gz	YNOQSQKSLAHKOA-DYXOOPKQSA-N	-1	0	611.593	-4.317	40	30		KAEBRM
NC(=[NH2+])NCCC[C@H](NC(=O)C[NH3+])C(=O)NCC(=O)NC(CC(=O)[O-])C(=O)NC(=CC(N)=O)C(=O)N1CCCC1C(=O)[O-]	ZINC001560406256	1066226760	/nfs/dbraw/zinc/22/67/60/1066226760.db2.gz	YNOQSQKSLAHKOA-QOKJFKIUSA-N	-1	0	611.593	-4.317	40	30		KAEBRM
CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1	ZINC001560407432	1066226689	/nfs/dbraw/zinc/22/66/89/1066226689.db2.gz	BHXLLRXDAYEMPP-CXAGYDPISA-O	-1	0	523.577	-1.822	40	30		KAEBRM