smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097573	560194758	/nfs/dbraw/zinc/19/47/58/560194758.db2.gz	WGIQZGDVCQDPTG-WUBUQRIPSA-N	-1	0	361.394	-1.692	1	30	in-vitro	FAEFRM
CN(O)C(=O)CC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000005579161	204215440	/nfs/dbraw/zinc/21/54/40/204215440.db2.gz	DWUBDGXLWNVHIF-HTQZYQBOSA-N	-1	0	362.339	-2.508	1	30		FAEFRM
O=C([O-])[C@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	ZINC000013382434	571700161	/nfs/dbraw/zinc/70/01/61/571700161.db2.gz	ITENTBHADJNDDH-KFUKKDEASA-N	-1	0	352.295	-1.580	1	30	endogenous,in-man	FAEFRM
O=C([O-])[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	ZINC000013382436	571700078	/nfs/dbraw/zinc/70/00/78/571700078.db2.gz	ITENTBHADJNDDH-XYXZIBEBSA-N	-1	0	352.295	-1.580	1	30	endogenous,in-man	FAEFRM
C=C1CS[C@@H]2[C@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N2[C@@H]1C(=O)[O-]	ZINC000013511000	560217940	/nfs/dbraw/zinc/21/79/40/560217940.db2.gz	BWZHRGCVOALLHA-ZIYJGFGOSA-N	-1	0	357.388	-1.022	1	30	in-vitro	FAEFRM
C=C1CS[C@@H]2[C@H](NC(=O)CCC[C@@H]([NH3+])C(=O)[O-])C(=O)N2[C@H]1C(=O)[O-]	ZINC000013511003	560217955	/nfs/dbraw/zinc/21/79/55/560217955.db2.gz	BWZHRGCVOALLHA-UGKPPGOTSA-N	-1	0	357.388	-1.022	1	30	in-vitro	FAEFRM
O=C([O-])[C@@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)C1	ZINC000014919045	571726950	/nfs/dbraw/zinc/72/69/50/571726950.db2.gz	ITENTBHADJNDDH-BNPWMBDXSA-N	-1	0	352.295	-1.580	1	30	endogenous,in-man	FAEFRM
O=C([O-])[C@]1(O)C[C@@H](OC(=O)/C=C\C2=CC(=O)C(=O)C=C2)[C@H](O)[C@@H](O)C1	ZINC000014919047	571727078	/nfs/dbraw/zinc/72/70/78/571727078.db2.gz	ITENTBHADJNDDH-XCNHOTNOSA-N	-1	0	352.295	-1.580	1	30	endogenous,in-man	FAEFRM
C=C[C@H]1[C@@H](CC=O)C(C(=O)[O-])=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000033833673	291018530	/nfs/dbraw/zinc/01/85/30/291018530.db2.gz	PUEUIRDVQIKCCG-HMXFAVALSA-N	-1	0	374.342	-1.865	1	30	biogenic,in-vitro	FAEFRM
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCO[C@H]12)c1csc(N)n1	ZINC000040465294	205071960	/nfs/dbraw/zinc/07/19/60/205071960.db2.gz	YFXMGRYOJXJMPQ-LLKWHZGFSA-N	-1	0	367.343	-1.272	1	30		FAEFRM
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCO[C@H]12)c1csc(N)n1	ZINC000040465347	211745811	/nfs/dbraw/zinc/74/58/11/211745811.db2.gz	YFXMGRYOJXJMPQ-KPLGQKMUSA-N	-1	0	367.343	-1.272	1	30		FAEFRM
NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CS	ZINC000048999580	205167718	/nfs/dbraw/zinc/16/77/18/205167718.db2.gz	WXTZXEZIFDSMAS-QWRGUYRKSA-N	-1	0	369.399	-1.206	1	30		FAEFRM
C=CCC/C(=N/OS(=O)(=O)[O-])S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000059586551	291018024	/nfs/dbraw/zinc/01/80/24/291018024.db2.gz	PLYQBXHVYUJNQB-CXSRUOLESA-N	-1	0	373.405	-1.381	1	30	biogenic,in-vitro	FAEFRM
C=CCO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)COC)O1	ZINC000072106409	210065785	/nfs/dbraw/zinc/06/57/85/210065785.db2.gz	VXDCXEVZCVPZPX-FSTWUICMSA-N	-1	0	363.363	-2.007	1	30		FAEFRM
C=C1[C@H](O)C[C@H]2C(C(=O)[O-])=CO[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	ZINC000085506656	291018021	/nfs/dbraw/zinc/01/80/21/291018021.db2.gz	JSKCJJNYSGWZDU-MIRNPHMJSA-N	-1	0	374.342	-2.319	1	30	biogenic,in-vitro	FAEFRM
C=C[C@H](O)C/C(=N/OS(=O)(=O)[O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095911977	291018497	/nfs/dbraw/zinc/01/84/97/291018497.db2.gz	RMFFGNRBBWMHJH-ZLKQMKLXSA-N	-1	0	373.336	-3.127	1	30	biogenic,in-vitro	FAEFRM
O=S(=O)([O-])O/N=C(/CCO)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095912049	291021307	/nfs/dbraw/zinc/02/13/07/291021307.db2.gz	RFCSADBEYPEEKD-XLKLPJSCSA-N	-1	0	363.366	-2.965	1	30	biogenic,in-vitro	FAEFRM
N#C[C@@H](C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)[P@@](=O)([O-])O	ZINC000169339542	206252568	/nfs/dbraw/zinc/25/25/68/206252568.db2.gz	UTOPPJDOOMWYEY-VQPBACBFSA-N	-1	0	370.262	-1.512	1	30		FAEFRM
C=CCC/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000030160149	482551975	/nfs/dbraw/zinc/55/19/75/482551975.db2.gz	PLYQBXHVYUJNQB-IIPHORNXSA-N	-1	0	373.405	-1.381	2	30	biogenic,in-vitro	FAEFRM