smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c(O)cc2c(c1[O-])[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1OC2=O	ZINC000002048952	560186473	/nfs/dbraw/zinc/18/64/73/560186473.db2.gz	YWJXCIXBAKGUKZ-QVVSMJLESA-N	-1	3	328.273	-1.201	1	0	biogenic,in-vitro	EAAFHM
COc1c(O)cc2c(c1[O-])[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1OC2=O	ZINC000004212121	286187108	/nfs/dbraw/zinc/18/71/08/286187108.db2.gz	YWJXCIXBAKGUKZ-GUYICBEASA-N	-1	3	328.273	-1.201	1	0		EAAFHM
COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@@H](N)CCSC)C(=O)[O-]	ZINC000006482085	560205764	/nfs/dbraw/zinc/20/57/64/560205764.db2.gz	HJYAHPUOQVTGHV-FBFNWGNUSA-N	-1	3	347.393	-1.518	1	0	in-vitro	EAAFHM
COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H](N)CCSC)C(=O)[O-]	ZINC000006482132	560205687	/nfs/dbraw/zinc/20/56/87/560205687.db2.gz	HJYAHPUOQVTGHV-DXMIZCBPSA-N	-1	3	347.393	-1.518	1	0	in-vitro	EAAFHM
O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c([O-])cc2o1	ZINC000008681624	304818068	/nfs/dbraw/zinc/81/80/68/304818068.db2.gz	XHCADAYNFIFUHF-KLLKFSIISA-N	-1	3	340.284	-1.323	1	0	endogenous,in-man	EAAFHM
COc1c(O)cc2c(c1[O-])[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1OC2=O	ZINC000009231495	211056782	/nfs/dbraw/zinc/05/67/82/211056782.db2.gz	YWJXCIXBAKGUKZ-IEPFDPHESA-N	-1	3	328.273	-1.201	1	0		EAAFHM
COc1c(O)cc2c(c1[O-])[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O	ZINC000011615943	211226920	/nfs/dbraw/zinc/22/69/20/211226920.db2.gz	YWJXCIXBAKGUKZ-XJASRTAHSA-N	-1	3	328.273	-1.201	1	0		EAAFHM
O=c1ccc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c([O-])cc2o1	ZINC000011680919	211233178	/nfs/dbraw/zinc/23/31/78/211233178.db2.gz	XHCADAYNFIFUHF-IKSZGEOFSA-N	-1	3	340.284	-1.323	1	0	endogenous,in-man	EAAFHM
CC(=O)N[C@H]1[C@H](C(=O)N2[C@H](C)CCN2C)OC(C(=O)[O-])=C[C@@H]1N	ZINC000013778801	581098683	/nfs/dbraw/zinc/09/86/83/581098683.db2.gz	PMRIBROJBCQKRW-OAIFWDMCSA-N	-1	3	326.353	-1.347	1	0		EAAFHM
CC(=O)N[C@H]1[C@H](C(=O)N2[C@@H](C)CCN2C)OC(C(=O)[O-])=C[C@@H]1N	ZINC000013778802	581098617	/nfs/dbraw/zinc/09/86/17/581098617.db2.gz	PMRIBROJBCQKRW-DFJQSBMWSA-N	-1	3	326.353	-1.347	1	0		EAAFHM
O=c1[n-]c(=O)n([C@@H]2S[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	ZINC000025998280	202137824	/nfs/dbraw/zinc/13/78/24/202137824.db2.gz	LCGBVGRARBTABI-SKHQTKALSA-N	-1	3	339.167	-1.373	1	0		EAAFHM
CSC[S@@](=O)C[C@@H](CO)NC(=O)C=Cc1c[nH]c(=O)[n-]c1=O	ZINC000026992207	202151059	/nfs/dbraw/zinc/15/10/59/202151059.db2.gz	LMQZEINUKSENQU-SSHYYGKISA-N	-1	3	347.418	-1.377	1	0		EAAFHM
O=c1[n-]c(=O)n([C@@H]2S[C@@H](O)[C@@H](O)[C@@H]2O)cc1Br	ZINC000028762669	202176638	/nfs/dbraw/zinc/17/66/38/202176638.db2.gz	UZDGZQBLWWNATN-VEVTUDRCSA-N	-1	3	325.140	-1.415	1	0		EAAFHM
O=c1[n-]c(=O)n([C@H]2S[C@@H](O)[C@@H](O)[C@@H]2O)cc1Br	ZINC000028762673	202176748	/nfs/dbraw/zinc/17/67/48/202176748.db2.gz	UZDGZQBLWWNATN-SUAKCOOASA-N	-1	3	325.140	-1.415	1	0		EAAFHM
O=c1[n-]c(=O)n([C@H]2S[C@H](O)[C@@H](O)[C@@H]2O)cc1Br	ZINC000028762674	212635612	/nfs/dbraw/zinc/63/56/12/212635612.db2.gz	UZDGZQBLWWNATN-KNOQVVGMSA-N	-1	3	325.140	-1.415	1	0		EAAFHM
CCCC[C@H](N)C(=O)N[C@H](CNC(=O)/C=C/C(=O)OC)C(=O)[O-]	ZINC000029462683	202186326	/nfs/dbraw/zinc/18/63/26/202186326.db2.gz	VKNXXYAESCEOIS-LOSXEJPUSA-N	-1	3	329.353	-1.081	1	0		EAAFHM
COc1c(O)cc2c(c1[O-])[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]1OC2=O	ZINC000037250143	213136511	/nfs/dbraw/zinc/13/65/11/213136511.db2.gz	YWJXCIXBAKGUKZ-WMOOAZOSSA-N	-1	3	328.273	-1.201	1	0	biogenic,in-vitro	EAAFHM
C[C@@H](O)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000072141361	216027814	/nfs/dbraw/zinc/02/78/14/216027814.db2.gz	JKAICUSYGPDIQN-XRBOHMRVSA-N	-1	3	332.357	-2.707	1	0		EAAFHM
O=C1N[C@@H]2[C@@H](c3cc4c(c([O-])c31)OCO4)[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O	ZINC000072176094	216065167	/nfs/dbraw/zinc/06/51/67/216065167.db2.gz	NNHFFTNOMJEBKY-VUIPHVFMSA-N	-1	3	339.300	-1.979	1	0		EAAFHM
O=C(O[C@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO)[C@@H]1CCCN1	ZINC000072179417	216066529	/nfs/dbraw/zinc/06/65/29/216066529.db2.gz	IHPIALVXPHPONZ-UKKRHICBSA-N	-1	3	343.311	-1.381	1	0		EAAFHM
CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000084707617	217633903	/nfs/dbraw/zinc/63/39/03/217633903.db2.gz	ZGOPNZJAYNJMEI-QWRGUYRKSA-N	-1	3	342.396	-1.332	1	0		EAAFHM
O=C1Nc2c([O-])cccc2O[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095911710	560057986	/nfs/dbraw/zinc/05/79/86/560057986.db2.gz	YPZCYJRATPTXDI-HXDZQNIASA-N	-1	3	343.288	-2.134	1	0	biogenic,in-vitro	EAAFHM
COc1cc(C(=O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1[O-]	ZINC000095919331	290944001	/nfs/dbraw/zinc/94/40/01/290944001.db2.gz	YROOZUQRTLHXIO-YGEZULPYSA-N	-1	3	330.289	-1.643	1	0	biogenic,in-vitro	EAAFHM