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[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000004544287	561695039	/nfs/dbraw/zinc/69/50/39/561695039.db2.gz	ZHUJMSMQIPIPTF-LZQXYRQZSA-N	-1	1	569.659	0.226	10	0		KCAEMM
COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)cc1	ZINC000004654799	561695182	/nfs/dbraw/zinc/69/51/82/561695182.db2.gz	VRCBYTZZZFFKEN-RBZNUJCTSA-N	-1	1	532.454	0.379	10	0	in-vitro	KCAEMM
O=C([O-])CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000014811803	553520729	/nfs/dbraw/zinc/52/07/29/553520729.db2.gz	FRAUJUKWSKMNJY-RSEYPYQYSA-N	-1	1	518.427	0.076	10	0	endogenous,in-man	KCAEMM
CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000026738736	561817708	/nfs/dbraw/zinc/81/77/08/561817708.db2.gz	RLDBWDFQAZNDLP-CAOCKLPOSA-N	-1	1	594.669	0.319	10	0		KCAEMM
COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c([O-])c3c(=O)c2OC)cc1O	ZINC000049872124	565114381	/nfs/dbraw/zinc/11/43/81/565114381.db2.gz	GGMCFLXPZMBJMV-NPVWYNPDSA-N	-1	1	522.459	0.076	10	0	biogenic,in-vitro	KCAEMM
COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(=O)c-3c([O-])c2OC)cc1O	ZINC000049872124	565114373	/nfs/dbraw/zinc/11/43/73/565114373.db2.gz	GGMCFLXPZMBJMV-NPVWYNPDSA-N	-1	1	522.459	0.076	10	0	biogenic,in-vitro	KCAEMM
C[C@H]1C[N@@H+](C[C@H](Cc2ccccc2)C(=O)NCC(=O)[O-])CC[C@@]1(C)c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077270857	553656073	/nfs/dbraw/zinc/65/60/73/553656073.db2.gz	JBCMMCUAUBTEKI-IGJSLWCZSA-N	-1	1	600.665	0.617	10	0	in-vitro	KCAEMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000097972827	553967483	/nfs/dbraw/zinc/96/74/83/553967483.db2.gz	SSZXLHKYQBSDGE-ZIUUJSQJSA-N	-1	1	676.771	0.163	10	0		KCAEMM
O=C([O-])CC(=O)OC[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000100889861	571842566	/nfs/dbraw/zinc/84/25/66/571842566.db2.gz	FRAUJUKWSKMNJY-AAKLWPEZSA-N	-1	1	518.427	0.076	10	0	endogenous,in-man	KCAEMM
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000138307502	562831842	/nfs/dbraw/zinc/83/18/42/562831842.db2.gz	RLDBWDFQAZNDLP-HVCNVCAESA-N	-1	1	594.669	0.319	10	0		KCAEMM
CC(=O)N[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F)C(C)C	ZINC000150668678	571528771	/nfs/dbraw/zinc/52/87/71/571528771.db2.gz	GWQXSBZVMCUPKL-LFYAFONDSA-N	-1	1	751.672	0.671	10	0		KCAEMM