smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c2[nH]c(c1CCC(=O)[O-])Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(C)c1CCC(=O)[O-])C2	ZINC000004096059	561693759	/nfs/dbraw/zinc/69/37/59/561693759.db2.gz	NIUVHXTXUXOFEB-UHFFFAOYSA-N	-4	0	660.768	4.978	10	0	endogenous,in-man	KJAERL
Cc1c2[nH]c(c1CCC(=O)[O-])Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)Cc1[nH]c(c(CCC(=O)[O-])c1C)C2	ZINC000004096877	571685652	/nfs/dbraw/zinc/68/56/52/571685652.db2.gz	WIUGGJKHYQIGNH-UHFFFAOYSA-N	-4	0	660.768	4.978	10	0	endogenous,in-man	KJAERL
O=C([O-])COc1c(Br)c(-c2cccc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)c2)sc1C(=O)[O-]	ZINC000014210715	561737965	/nfs/dbraw/zinc/73/79/65/561737965.db2.gz	FEPAAIQAIYOLJA-UHFFFAOYSA-N	-2	0	609.520	4.746	10	0	in-vitro	KJAERL
CCC1=C(C)[C@H](CC2=N/C(=C/c3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O	ZINC000032789737	571744349	/nfs/dbraw/zinc/74/43/49/571744349.db2.gz	KDCCOOGTVSRCHX-QEGVEPJLSA-N	-2	0	590.721	4.700	10	0	endogenous,in-man	KJAERL
CCC1=C(C)[C@H](CC2=N/C(=C/c3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O	ZINC000032789740	562037127	/nfs/dbraw/zinc/03/71/27/562037127.db2.gz	KDCCOOGTVSRCHX-UYMYUHGCSA-N	-2	0	590.721	4.700	10	0	endogenous,in-man	KJAERL
CCC1=C(C)[C@@H](CC2=N/C(=C/c3[nH]c(C[C@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O	ZINC000040164448	571756144	/nfs/dbraw/zinc/75/61/44/571756144.db2.gz	KDCCOOGTVSRCHX-PXQXBSAQSA-N	-2	0	590.721	4.700	10	0	endogenous,in-man	KJAERL
CCC1=C(C)[C@@H](CC2=N/C(=C/c3[nH]c(C[C@@H]4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)[O-])C(CCC(=O)[O-])=C2C)NC1=O	ZINC000040164449	571756138	/nfs/dbraw/zinc/75/61/38/571756138.db2.gz	KDCCOOGTVSRCHX-YYVBKQGDSA-N	-2	0	590.721	4.700	10	0	endogenous,in-man	KJAERL
O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)[O-]	ZINC000048533261	554322046	/nfs/dbraw/zinc/32/20/46/554322046.db2.gz	CORCJTOGOKXXLB-NVPYSNMXSA-N	-2	0	508.700	4.902	10	0		KJAERL
CCC[C@@]1(CCc2ccccc2)CC(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)=C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1	ZINC000094313244	553697471	/nfs/dbraw/zinc/69/74/71/553697471.db2.gz	ODSCYUCOVFARRF-YFHPYYSLSA-N	-2	0	778.799	4.676	10	0	in-vitro	KJAERL
COc1c(=O)cc2oc(-c3cc(CC[C@H](C)COC=O)c4c(c3)CCC(C)(C)O4)c(OC)c(O)c-2c1[O-]	ZINC000102165645	554890358	/nfs/dbraw/zinc/89/03/58/554890358.db2.gz	BMIYNOPDDLPHPG-HNNXBMFYSA-N	-2	0	512.555	4.734	10	0		KJAERL
COc1c(=O)cc2oc(-c3cc(CC[C@@H](C)COC=O)c4c(c3)CCC(C)(C)O4)c(OC)c(O)c-2c1[O-]	ZINC000102165650	554890440	/nfs/dbraw/zinc/89/04/40/554890440.db2.gz	BMIYNOPDDLPHPG-OAHLLOKOSA-N	-2	0	512.555	4.734	10	0		KJAERL
C=CC1=C(C)/C(=C/c2[nH]c(/C=C3\N=C(/C=C4\NC(=O)C(C)=C4C=C)C(C)=C3CCC(=O)[O-])c(CCC(=O)[O-])c2C)NC1=O	ZINC000103534374	555434385	/nfs/dbraw/zinc/43/43/85/555434385.db2.gz	GWZYPXHJIZCRAJ-SRVCBVSDSA-N	-2	0	582.657	4.807	10	0	in-vitro	KJAERL
CC[C@@H]1C(=O)N[C@H](Cc2[nH]c(/C=C3\N=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	ZINC000109565365	571843659	/nfs/dbraw/zinc/84/36/59/571843659.db2.gz	TYOWQSLRVAUSMI-NEJNIRMKSA-N	-2	0	594.753	4.571	10	0	endogenous,in-man	KJAERL
O=C([O-])CCCN1C[C@@H](C(=O)[O-])Oc2c(NC(=O)c3ccc(OCCCCc4ccccc4)cc3)cccc21	ZINC000136055702	562831116	/nfs/dbraw/zinc/83/11/16/562831116.db2.gz	CCNFJZLJCWVIGY-SANMLTNESA-N	-2	0	532.593	4.857	10	0		KJAERL
Cc1[n-]n(-c2ccccc2)c(=O)c1C1(c2c(C)[n-]n(-c3ccccc3)c2=O)C(C)=NN(c2ccccc2)C1=O	ZINC000215995978	571591327	/nfs/dbraw/zinc/59/13/27/571591327.db2.gz	SFQAQCHENSXLFJ-UHFFFAOYSA-N	-2	0	518.577	4.795	10	0		KJAERL
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)CCC(=O)[O-])[C@@]21C	ZINC000252509621	572261927	/nfs/dbraw/zinc/26/19/27/572261927.db2.gz	YSILZPTUBBEKBT-IZWKDEDZSA-N	-3	0	722.825	4.784	10	0		KJAERL
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](OC(=O)CCC(=O)[O-])[C@@]21C	ZINC000252509622	572261975	/nfs/dbraw/zinc/26/19/75/572261975.db2.gz	YSILZPTUBBEKBT-MJIFDLBJSA-N	-3	0	722.825	4.784	10	0		KJAERL
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)CCC(=O)[O-])[C@@]21C	ZINC000252509623	572261969	/nfs/dbraw/zinc/26/19/69/572261969.db2.gz	YSILZPTUBBEKBT-MXJZNNTMSA-N	-3	0	722.825	4.784	10	0		KJAERL
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@@H]4C[C@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@H](OC(=O)CCC(=O)[O-])[C@@]21C	ZINC000252509624	572261953	/nfs/dbraw/zinc/26/19/53/572261953.db2.gz	YSILZPTUBBEKBT-QOXPVHOFSA-N	-3	0	722.825	4.784	10	0		KJAERL
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)CCC(=O)[O-])[C@]21C	ZINC000253537436	572300112	/nfs/dbraw/zinc/30/01/12/572300112.db2.gz	YSILZPTUBBEKBT-BARGSFJOSA-N	-3	0	722.825	4.784	10	0		KJAERL
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)CCC(=O)[O-])[C@@]21C	ZINC000253537437	572300120	/nfs/dbraw/zinc/30/01/20/572300120.db2.gz	YSILZPTUBBEKBT-GVPAKOECSA-N	-3	0	722.825	4.784	10	0		KJAERL
COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)CCC(=O)[O-])[C@]21C	ZINC000253537438	572300116	/nfs/dbraw/zinc/30/01/16/572300116.db2.gz	YSILZPTUBBEKBT-SPCNVKSDSA-N	-3	0	722.825	4.784	10	0		KJAERL
COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(=O)CCC(=O)[O-])C[C@H]4C[C@@H](OC(=O)CCC(=O)[O-])CC[C@]4(C)[C@@H]3C[C@@H](OC(=O)CCC(=O)[O-])[C@@]21C	ZINC000253537439	572300097	/nfs/dbraw/zinc/30/00/97/572300097.db2.gz	YSILZPTUBBEKBT-UCGVPRBISA-N	-3	0	722.825	4.784	10	0		KJAERL
CC[C@@H]1[C@@H](C)C(=O)N[C@H]1CC1=N/C(=C/c2[nH]c(C[C@H]3NC(=O)[C@@H](CC)[C@@H]3C)c(C)c2CCC(=O)[O-])C(CCC(=O)[O-])=C1C	ZINC000256003328	571856321	/nfs/dbraw/zinc/85/63/21/571856321.db2.gz	TYOWQSLRVAUSMI-COPKRZSOSA-N	-2	0	594.753	4.571	10	0	endogenous,in-vitro	KJAERL
CC[C@@H]1C(=O)N[C@H](Cc2[nH]c(/C=C3/N=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	ZINC000256003329	574422010	/nfs/dbraw/zinc/42/20/10/574422010.db2.gz	TYOWQSLRVAUSMI-PEXCHOIFSA-N	-2	0	594.753	4.571	10	0	endogenous,in-vitro	KJAERL
CC[C@@H]1[C@@H](C)C(=O)N[C@H]1CC1=N/C(=C/c2[nH]c(C[C@H]3NC(=O)[C@@H](CC)[C@H]3C)c(C)c2CCC(=O)[O-])C(CCC(=O)[O-])=C1C	ZINC000256003330	571856476	/nfs/dbraw/zinc/85/64/76/571856476.db2.gz	TYOWQSLRVAUSMI-PNCGXQDLSA-N	-2	0	594.753	4.571	10	0	endogenous,in-vitro	KJAERL