smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NCCC[C@H](NC(=O)CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000003935497	204020675	/nfs/dbraw/zinc/02/06/75/204020675.db2.gz	LTNGRNQXDWEGIR-BQBZGAKWSA-N	-2	0	375.338	-2.747	10	0		GAAERL
O=c1[nH]c2c([nH]c(=O)[nH]c2=O)n1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004096075	206259978	/nfs/dbraw/zinc/25/99/78/206259978.db2.gz	YWNXQSHHYSTFPH-UMMCILCDSA-N	-2	0	380.206	-3.565	10	0	in-vitro	GAAERL
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)([O-])[O-])O[C@@](O)(C(=O)[O-])C[C@@H]1O	ZINC000004097064	574412210	/nfs/dbraw/zinc/41/22/10/574412210.db2.gz	SQMNIXJSBCSNCI-YRMXFSIDSA-N	-3	0	389.250	-3.755	10	0	endogenous,in-man	GAAERL
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)COP(=O)([O-])[O-])O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000004097065	571685440	/nfs/dbraw/zinc/68/54/40/571685440.db2.gz	SQMNIXJSBCSNCI-PFQGKNLYSA-N	-3	0	389.250	-3.755	10	0	endogenous,in-man	GAAERL
O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000008217150	204266640	/nfs/dbraw/zinc/26/66/40/204266640.db2.gz	QHWZTVCCBMIIKE-SHYZEUOFSA-N	-3	0	388.162	-1.589	10	0	endogenous,in-man	GAAERL
O=P([O-])([O-])OP(=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	ZINC000008217947	560207186	/nfs/dbraw/zinc/20/71/86/560207186.db2.gz	ZJJBHGDNOZLBIL-TXICZTDVSA-N	-4	0	390.067	-2.231	10	0	in-vitro	GAAERL
CC(=O)N[C@@H]1[C@@H](O)[C@@H](OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC000012494415	571694385	/nfs/dbraw/zinc/69/43/85/571694385.db2.gz	KWDXXNWKTRGMDM-YQXRAVKXSA-N	-2	0	381.337	-3.423	10	0	endogenous,in-man	GAAERL
CC(=O)N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O	ZINC000012494419	571694483	/nfs/dbraw/zinc/69/44/83/571694483.db2.gz	KWDXXNWKTRGMDM-UIAUGNHASA-N	-2	0	381.337	-3.423	10	0	endogenous,in-man	GAAERL
O=C([O-])C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000012494556	571694322	/nfs/dbraw/zinc/69/43/22/571694322.db2.gz	VKGZCEJTCKHMRL-VWJPMABRSA-N	-2	0	383.317	-2.222	10	0	endogenous,in-man	GAAERL
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000013473519	221268803	/nfs/dbraw/zinc/26/88/03/221268803.db2.gz	FXXRIUZMLRLFKP-UUOKFMHZSA-N	-2	0	381.669	-1.210	10	0	in-vitro	GAAERL
Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=S)[nH]1	ZINC000013514109	221270216	/nfs/dbraw/zinc/27/02/16/221270216.db2.gz	BPZXYEUJBFHASJ-UUOKFMHZSA-N	-2	0	379.291	-1.200	10	0	world	GAAERL
CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H]([N-]S(=O)(=O)C(F)(F)F)[C@H]2S1(=O)=O	ZINC000031425166	212158687	/nfs/dbraw/zinc/15/86/87/212158687.db2.gz	MKYKOVWZXOFQAA-ALEPSDHESA-N	-2	0	380.322	-1.377	10	0		GAAERL
C[C@H](NC(=O)[C@H](CC(=O)[O-])Nc1nc(=O)[n-]c(=O)[nH]1)C(=O)Nc1ccccc1	ZINC000071788323	211061977	/nfs/dbraw/zinc/06/19/77/211061977.db2.gz	SSVWYGYCLKXYOI-WPRPVWTQSA-N	-2	0	390.356	-1.143	10	0		GAAERL
O=C([O-])C[C@@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000077313090	211129456	/nfs/dbraw/zinc/12/94/56/211129456.db2.gz	VKGZCEJTCKHMRL-KFRZGLEESA-N	-2	0	383.317	-2.222	10	0	in-vitro	GAAERL
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000079675514	530169077	/nfs/dbraw/zinc/16/90/77/530169077.db2.gz	FXXRIUZMLRLFKP-FTWQFJAYSA-N	-2	0	381.669	-1.210	10	0		GAAERL
C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)[O-])[C@H]1CC(=O)[O-]	ZINC000096023830	290667924	/nfs/dbraw/zinc/66/79/24/290667924.db2.gz	PNMNSRMFRJNZFD-IPEIANHJSA-N	-2	0	390.341	-1.835	10	0	biogenic	GAAERL
O=C([O-])C[C@H](Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000096662650	212156333	/nfs/dbraw/zinc/15/63/33/212156333.db2.gz	VKGZCEJTCKHMRL-MDBUBQOGSA-N	-2	0	383.317	-2.222	10	0		GAAERL
C[C@H](NC(=O)[C@@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000098043706	209243991	/nfs/dbraw/zinc/24/39/91/209243991.db2.gz	HZHXMUPSBUKRBW-XLPZGREQSA-N	-2	0	390.349	-3.157	10	0		GAAERL
C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000098043708	212157114	/nfs/dbraw/zinc/15/71/14/212157114.db2.gz	HZHXMUPSBUKRBW-RNJXMRFFSA-N	-2	0	390.349	-3.157	10	0		GAAERL
C[C@H](NC=O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000105413375	206303410	/nfs/dbraw/zinc/30/34/10/206303410.db2.gz	MGTWSAMSPAJZLQ-YIZRAAEISA-N	-2	0	390.349	-3.852	10	0		GAAERL
C[C@H](NC=O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000105413376	206303969	/nfs/dbraw/zinc/30/39/69/206303969.db2.gz	MGTWSAMSPAJZLQ-DJLDLDEBSA-N	-2	0	390.349	-3.852	10	0		GAAERL
O=P([O-])([O-])O[C@@H](OS)[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O	ZINC000223527094	530103373	/nfs/dbraw/zinc/10/33/73/530103373.db2.gz	LDEMODKZHCKMNR-ZABDLSDTSA-N	-2	0	380.275	-1.258	10	0		GAAERL
O=P([O-])([O-])O[C@H](OS)[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O	ZINC000223527146	530103284	/nfs/dbraw/zinc/10/32/84/530103284.db2.gz	LDEMODKZHCKMNR-OXGAQCCNSA-N	-2	0	380.275	-1.258	10	0		GAAERL
CS(=O)(=O)N(CC(=O)[O-])C[C@H]1CN(C(=O)CSCC(=O)[O-])CCO1	ZINC000262934356	530111470	/nfs/dbraw/zinc/11/14/70/530111470.db2.gz	MMFDNFJXDXNIQX-SECBINFHSA-N	-2	0	384.432	-1.622	10	0		GAAERL
CS(=O)(=O)N(CC(=O)[O-])C[C@@H]1CN(C(=O)CSCC(=O)[O-])CCO1	ZINC000262934358	530111613	/nfs/dbraw/zinc/11/16/13/530111613.db2.gz	MMFDNFJXDXNIQX-VIFPVBQESA-N	-2	0	384.432	-1.622	10	0		GAAERL
O=c1[n-]c(=O)c(SC[C@H](O)[C@@H](O)CSc2n[nH]c(=O)[n-]c2=O)n[nH]1	ZINC000334160983	212108229	/nfs/dbraw/zinc/10/82/29/212108229.db2.gz	QCQRWKIWTYJRLR-IMJSIDKUSA-N	-2	0	376.376	-1.515	10	0		GAAERL
O=c1[n-]c(=O)c(SC[C@H](O)[C@H](O)CSc2n[nH]c(=O)[n-]c2=O)n[nH]1	ZINC000334160985	206254141	/nfs/dbraw/zinc/25/41/41/206254141.db2.gz	QCQRWKIWTYJRLR-ZXZARUISSA-N	-2	0	376.376	-1.515	10	0		GAAERL