smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O	ZINC000004096892	571685496	/nfs/dbraw/zinc/68/54/96/571685496.db2.gz	KSQFFJKKJAEKTB-KAYWLYCHSA-N	-2	0	590.721	3.896	10	0	endogenous,in-man	KHAERL
C=CC1=C(C)[C@@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O	ZINC000004096893	571685414	/nfs/dbraw/zinc/68/54/14/571685414.db2.gz	KSQFFJKKJAEKTB-SXOMAYOGSA-N	-2	0	590.721	3.896	10	0	endogenous,in-man	KHAERL
C=CC1=C(C)[C@H](Cc2[nH]c(Cc3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O	ZINC000004096894	571685473	/nfs/dbraw/zinc/68/54/73/571685473.db2.gz	KSQFFJKKJAEKTB-RRPNLBNLSA-N	-2	0	590.721	3.896	10	0	endogenous,in-man	KHAERL
C=CC1=C(C)[C@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O	ZINC000004096895	571685730	/nfs/dbraw/zinc/68/57/30/571685730.db2.gz	KSQFFJKKJAEKTB-SVBPBHIXSA-N	-2	0	590.721	3.896	10	0	endogenous,in-man	KHAERL
CC(=O)N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])C(=O)[O-]	ZINC000004099185	560196482	/nfs/dbraw/zinc/19/64/82/560196482.db2.gz	CDLXVLKWNIXANF-WGJURILISA-N	-3	0	511.637	3.553	10	0	in-vitro	KHAERL
CC(=O)N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCCCC(=O)[O-])[C@@H](O)CCCC(=O)[O-])C(=O)[O-]	ZINC000004099186	560196519	/nfs/dbraw/zinc/19/65/19/560196519.db2.gz	CDLXVLKWNIXANF-MFRXHPDCSA-N	-3	0	511.637	3.553	10	0	in-vitro	KHAERL
CCOP(=O)(N=C([S-])Nc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)OCC	ZINC000004217615	561694579	/nfs/dbraw/zinc/69/45/79/561694579.db2.gz	NDXFLHPUUKVXLQ-UHFFFAOYSA-N	-2	0	500.539	3.973	10	0	in-man	KHAERL
O=S(=O)([O-])[C@H](C[C@@H](c1ccccc1)S(=O)(=O)[O-])Nc1ccc(S(=O)(=O)c2ccc(N[C@H](C[C@H](c3ccccc3)S(=O)(=O)[O-])S(=O)(=O)[O-])cc2)cc1	ZINC000008214456	561705140	/nfs/dbraw/zinc/70/51/40/561705140.db2.gz	HCCUQCPVNVAHMV-LPOKLPNDSA-N	-4	0	804.921	3.809	10	0	in-man	KHAERL
CC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)c1ccc(C(C)C)cc1	ZINC000027769069	561884864	/nfs/dbraw/zinc/88/48/64/561884864.db2.gz	FNGKRXSGMSBUQW-CNVLFFCLSA-N	-2	0	561.616	3.737	10	0		KHAERL
CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-])[C@H](C[C@@H](C)CCCCCC[C@@H](O)C[C@H](O)[C@H](C)[NH3+])OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000077292949	553659958	/nfs/dbraw/zinc/65/99/58/553659958.db2.gz	UXDPXZQHTDAXOZ-FWPUDPCBSA-N	-3	0	705.839	3.593	10	0	in-vitro	KHAERL
O=C([O-])c1ccc(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4ccc(C(=O)[O-])c(O)c4)C5=O)cc3C2=O)cc1O	ZINC000103629666	555459374	/nfs/dbraw/zinc/45/93/74/555459374.db2.gz	XLTRBVGCYDZQCF-UHFFFAOYSA-N	-2	0	580.461	3.888	10	0		KHAERL
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H](SC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-])[C@@H](O)CCCC(=O)[O-]	ZINC000103652153	555460972	/nfs/dbraw/zinc/46/09/72/555460972.db2.gz	PYSODLWHFWCFLV-AXEBJCQESA-N	-2	0	568.733	3.661	10	0		KHAERL
CCCC[C@H](C)C(=O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000104646899	291806647	/nfs/dbraw/zinc/80/66/47/291806647.db2.gz	CYKDMNNWBMLNSF-TZJWSJTISA-N	-2	0	587.751	3.863	10	0		KHAERL
O=S(=O)([O-])[C@H](C[C@@H](Nc1ccc(S(=O)(=O)c2ccc(N[C@H](C[C@@H](c3ccccc3)S(=O)(=O)[O-])S(=O)(=O)[O-])cc2)cc1)S(=O)(=O)[O-])c1ccccc1	ZINC000212604927	562877194	/nfs/dbraw/zinc/87/71/94/562877194.db2.gz	HCCUQCPVNVAHMV-XJYHXZFBSA-N	-4	0	804.921	3.809	10	0		KHAERL
O=S(=O)([O-])[C@H](C[C@@H](Nc1ccc(S(=O)(=O)c2ccc(N[C@H](C[C@H](c3ccccc3)S(=O)(=O)[O-])S(=O)(=O)[O-])cc2)cc1)S(=O)(=O)[O-])c1ccccc1	ZINC000212605001	562877172	/nfs/dbraw/zinc/87/71/72/562877172.db2.gz	HCCUQCPVNVAHMV-XAZDILKDSA-N	-4	0	804.921	3.809	10	0		KHAERL
O=S(=O)([O-])[C@H](C[C@H](c1ccccc1)S(=O)(=O)[O-])Nc1ccc(S(=O)(=O)c2ccc(N[C@H](C[C@H](c3ccccc3)S(=O)(=O)[O-])S(=O)(=O)[O-])cc2)cc1	ZINC000212605096	562877176	/nfs/dbraw/zinc/87/71/76/562877176.db2.gz	HCCUQCPVNVAHMV-CSBHBGLHSA-N	-4	0	804.921	3.809	10	0		KHAERL
O=S(=O)(NCCNS(=O)(=O)c1cc(Br)ccc1Br)c1cc(Br)ccc1Br	ZINC000226855520	572143981	/nfs/dbraw/zinc/14/39/81/572143981.db2.gz	KGYJGXPCGKUIQF-UHFFFAOYSA-N	-2	0	656.010	3.993	10	0		KHAERL
CC(C)=CCC[C@]1(C)Oc2cc3c(c4c2[C@@H]2[C@H](O4)[C@](C)(O)CC[C@H]21)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C3=O	ZINC000248200647	560036717	/nfs/dbraw/zinc/03/67/17/560036717.db2.gz	VNTDWOKCKOGMPX-LOPBPNDNSA-N	-2	0	513.587	3.864	10	0		KHAERL
CC(C)=CCC[C@]1(C)Oc2cc3c(c4c2[C@@H]2[C@H](O4)[C@](C)(O)CC[C@@H]21)CN([C@H](CCC(=O)[O-])C(=O)[O-])C3=O	ZINC000248200648	560036698	/nfs/dbraw/zinc/03/66/98/560036698.db2.gz	VNTDWOKCKOGMPX-NMRNGHBRSA-N	-2	0	513.587	3.864	10	0		KHAERL
CC(C)=CCC[C@]1(C)Oc2cc3c(c4c2[C@@H]2[C@H](O4)[C@](C)(O)CC[C@H]21)CN([C@H](CCC(=O)[O-])C(=O)[O-])C3=O	ZINC000248200649	560036684	/nfs/dbraw/zinc/03/66/84/560036684.db2.gz	VNTDWOKCKOGMPX-RMSFNKKHSA-N	-2	0	513.587	3.864	10	0		KHAERL
CC(C)=CCC[C@]1(C)Oc2cc3c(c4c2[C@@H]2[C@H](O4)[C@](C)(O)CC[C@@H]21)CN([C@@H](CCC(=O)[O-])C(=O)[O-])C3=O	ZINC000248200650	560036751	/nfs/dbraw/zinc/03/67/51/560036751.db2.gz	VNTDWOKCKOGMPX-UVACZANXSA-N	-2	0	513.587	3.864	10	0		KHAERL
CCCC[C@H](C)C(=O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000253388240	560039579	/nfs/dbraw/zinc/03/95/79/560039579.db2.gz	CYKDMNNWBMLNSF-CXIMHODCSA-N	-2	0	587.751	3.863	10	0		KHAERL
CCCC[C@H](C)C(=O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000253388241	560039575	/nfs/dbraw/zinc/03/95/75/560039575.db2.gz	CYKDMNNWBMLNSF-GEBCKKKGSA-N	-2	0	587.751	3.863	10	0		KHAERL
CCCC[C@H](C)C(=O)[C@H](C[C@H](C)CCCCCC[C@H](O)C[C@H](O)[C@@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000253388242	291509017	/nfs/dbraw/zinc/50/90/17/291509017.db2.gz	CYKDMNNWBMLNSF-SEEIUFRHSA-N	-2	0	587.751	3.863	10	0		KHAERL
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)[O-])[C@H](CC(=O)[O-])[C@@]3(C)C(=O)C[C@@]12C	ZINC000253388295	560039470	/nfs/dbraw/zinc/03/94/70/560039470.db2.gz	JRWYAESVJOLYCQ-JONMNAOOSA-N	-2	0	592.726	3.949	10	0		KHAERL
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)[O-])[C@H](CC(=O)[O-])[C@]3(C)C(=O)C[C@]12C	ZINC000253388296	291506535	/nfs/dbraw/zinc/50/65/35/291506535.db2.gz	JRWYAESVJOLYCQ-MBUHPJJUSA-N	-2	0	592.726	3.949	10	0		KHAERL
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)[O-])[C@H](CC(=O)[O-])[C@]3(C)C(=O)C[C@@]12C	ZINC000253388297	560039475	/nfs/dbraw/zinc/03/94/75/560039475.db2.gz	JRWYAESVJOLYCQ-MHDILMDQSA-N	-2	0	592.726	3.949	10	0		KHAERL
CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@]2(C)[C@@H]3CC=C(C(C)(C)C(=O)[O-])[C@H](CC(=O)[O-])[C@@]3(C)C(=O)C[C@]12C	ZINC000253388298	560039483	/nfs/dbraw/zinc/03/94/83/560039483.db2.gz	JRWYAESVJOLYCQ-RJMNLSHWSA-N	-2	0	592.726	3.949	10	0		KHAERL
CC[C@@H]1[C@@H](C)C(=O)N[C@H]1Cc1[nH]c(Cc2[nH]c(C[C@H]3NC(=O)[C@@H](CC)[C@H]3C)c(C)c2CCC(=O)[O-])c(CCC(=O)[O-])c1C	ZINC000257565990	571860482	/nfs/dbraw/zinc/86/04/82/571860482.db2.gz	VKGRRZVYCXLHII-AWGOKDDQSA-N	-2	0	596.769	3.991	10	0	endogenous,in-vitro	KHAERL
CC[C@@H]1C(=O)N[C@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)[C@H](C)[C@@H]4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)[C@H]1C	ZINC000257565991	571860582	/nfs/dbraw/zinc/86/05/82/571860582.db2.gz	VKGRRZVYCXLHII-BVKKAYTESA-N	-2	0	596.769	3.991	10	0	endogenous,in-vitro	KHAERL
CC[C@@H]1C(=O)N[C@H](Cc2[nH]c(Cc3[nH]c(C[C@@H]4NC(=O)[C@H](C)[C@@H]4CC)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)[C@@H]1C	ZINC000257565992	571860586	/nfs/dbraw/zinc/86/05/86/571860586.db2.gz	VKGRRZVYCXLHII-MQMKAYRPSA-N	-2	0	596.769	3.991	10	0	endogenous,in-vitro	KHAERL
CC[C@@H]1[C@@H](C)C(=O)N[C@H]1Cc1[nH]c(Cc2[nH]c(C[C@H]3NC(=O)[C@@H](CC)[C@@H]3C)c(C)c2CCC(=O)[O-])c(CCC(=O)[O-])c1C	ZINC000257565993	571860525	/nfs/dbraw/zinc/86/05/25/571860525.db2.gz	VKGRRZVYCXLHII-TWXVOQIRSA-N	-2	0	596.769	3.991	10	0	endogenous,in-vitro	KHAERL