smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])CCN1C(=O)[C@H]2[C@@H](C1=O)C1C=CC2[C@H]2C(=O)N(CCC(=O)[O-])C(=O)[C@H]21	ZINC000002069263	209344334	/nfs/dbraw/zinc/34/43/34/209344334.db2.gz	YSBXBRVNFWEUCH-OEZTXHKMSA-N	-2	0	390.348	-1.046	50	0		GAAARL
O=C([O-])CN(CCOCCOCCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000003861663	204020648	/nfs/dbraw/zinc/02/06/48/204020648.db2.gz	DEFVIWRASFVYLL-UHFFFAOYSA-N	-4	0	380.350	-2.038	50	0	in-man	GAAARL
O=C([O-])CN1CCOCCOCCN(CC(=O)[O-])CCOCCOCC1	ZINC000003896111	570886022	/nfs/dbraw/zinc/88/60/22/570886022.db2.gz	NCKZZTXKSYMGTD-UHFFFAOYSA-N	-2	0	378.422	-1.160	50	0		GAAARL
CC(=O)O[C@H](C(=O)[O-])[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000004536628	570382672	/nfs/dbraw/zinc/38/26/72/570382672.db2.gz	RITGLGZGMSTJIQ-BJDJZHNGSA-N	-2	0	378.286	-1.118	50	0		GAAARL
CC(=O)O[C@@H]([C@H](OC(C)=O)C(=O)[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000004536630	204050890	/nfs/dbraw/zinc/05/08/90/204050890.db2.gz	RITGLGZGMSTJIQ-USZNOCQGSA-N	-2	0	378.286	-1.118	50	0		GAAARL
CC(=O)O[C@H]([C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-])[C@H](OC(C)=O)C(=O)[O-]	ZINC000004536637	570382630	/nfs/dbraw/zinc/38/26/30/570382630.db2.gz	RITGLGZGMSTJIQ-WYUUTHIRSA-N	-2	0	378.286	-1.118	50	0		GAAARL
O=C([O-])CN(CCN(CC[NH+](CC(=O)[O-])CC(=O)[O-])C(=O)[O-])CC(=O)[O-]	ZINC000005908834	570310496	/nfs/dbraw/zinc/31/04/96/570310496.db2.gz	XNQSZVXFWBSAIZ-UHFFFAOYSA-N	-4	0	379.322	-2.091	50	0		GAAARL
O=P([O-])([O-])OC[C@H]1O[C@H](O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000008215630	530072286	/nfs/dbraw/zinc/07/22/86/530072286.db2.gz	PQGCEDQWHSBAJP-TXICZTDVSA-N	-5	0	390.067	-2.231	50	0	endogenous,world	GAAARL
Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1	ZINC000008216241	204266336	/nfs/dbraw/zinc/26/63/36/204266336.db2.gz	FTDHDKPUHBLBTL-SHYZEUOFSA-N	-3	0	387.178	-1.057	50	0	endogenous,in-man	GAAARL
CCOC(=O)c1nc(C)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1N	ZINC000009329394	212181035	/nfs/dbraw/zinc/18/10/35/212181035.db2.gz	RDJJBRIQZVUQQY-PNHWDRBUSA-N	-2	0	381.278	-1.321	50	0		GAAARL
Nc1ccn([C@@H]2C[C@H](O)[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1	ZINC000013435042	530072988	/nfs/dbraw/zinc/07/29/88/530072988.db2.gz	FTDHDKPUHBLBTL-HAFWLYHUSA-N	-3	0	387.178	-1.300	50	0		GAAARL
Nc1ccn([C@@H]2C[C@@H](O)[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1	ZINC000013435046	560216819	/nfs/dbraw/zinc/21/68/19/560216819.db2.gz	FTDHDKPUHBLBTL-CHKWXVPMSA-N	-3	0	387.178	-1.300	50	0	in-vitro	GAAARL
CSc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000013473522	530072802	/nfs/dbraw/zinc/07/28/02/530072802.db2.gz	XVTFTCNRRAQHEQ-KQYNXXCUSA-N	-2	0	393.318	-1.141	50	0	in-vitro	GAAARL
Nc1ccn([C@@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1	ZINC000014960508	207035867	/nfs/dbraw/zinc/03/58/67/207035867.db2.gz	FTDHDKPUHBLBTL-BBVRLYRLSA-N	-3	0	387.178	-1.300	50	0		GAAARL
C[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)CNC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000015721478	221341258	/nfs/dbraw/zinc/34/12/58/221341258.db2.gz	HZHXMUPSBUKRBW-FXQIFTODSA-N	-2	0	390.349	-3.157	50	0		GAAARL
O=C([O-])CN(CC[NH+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000019419017	210248489	/nfs/dbraw/zinc/24/84/89/210248489.db2.gz	QPCDCPDFJACHGM-UHFFFAOYSA-N	-4	0	393.349	-2.685	50	0	fda	GAAARL
O=S(=O)([O-])C[C@H](O)COc1ccc(OC[C@H](O)CS(=O)(=O)[O-])cc1	ZINC000025664516	203784692	/nfs/dbraw/zinc/78/46/92/203784692.db2.gz	ONIDOSJACJFBTP-AOOOYVTPSA-N	-2	0	386.400	-1.058	50	0		GAAARL
O=S(=O)([O-])C[C@H](O)COc1ccc(OC[C@@H](O)CS(=O)(=O)[O-])cc1	ZINC000025664522	206253641	/nfs/dbraw/zinc/25/36/41/206253641.db2.gz	ONIDOSJACJFBTP-NXEZZACHSA-N	-2	0	386.400	-1.058	50	0		GAAARL
O=S(=O)([O-])C[C@@H](O)COc1ccc(OC[C@H](O)CS(=O)(=O)[O-])cc1	ZINC000025664527	209176508	/nfs/dbraw/zinc/17/65/08/209176508.db2.gz	ONIDOSJACJFBTP-UWVGGRQHSA-N	-2	0	386.400	-1.058	50	0		GAAARL
CO[C@H]1[C@H](O)[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2C(=O)[O-])O[C@@H]1C(=O)[O-]	ZINC000035565015	209245560	/nfs/dbraw/zinc/24/55/60/209245560.db2.gz	XJKJWTWGDGIQRH-UIEUJBRTSA-N	-2	0	382.318	-3.488	50	0		GAAARL
CO[C@H]1[C@H](O)[C@H](O)[C@H](O[C@@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2C(=O)[O-])O[C@@H]1C(=O)[O-]	ZINC000035565016	206305070	/nfs/dbraw/zinc/30/50/70/206305070.db2.gz	XJKJWTWGDGIQRH-WMYRWBCZSA-N	-2	0	382.318	-3.488	50	0		GAAARL
O=C([O-])CC[C@H](NC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000058123315	209113686	/nfs/dbraw/zinc/11/36/86/209113686.db2.gz	WDGMFAPGDZPKQH-YUMQZZPRSA-N	-4	0	376.318	-1.365	50	0		GAAARL
O=C([O-])CC[C@@H](NC(=O)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000058123320	209112933	/nfs/dbraw/zinc/11/29/33/209112933.db2.gz	WDGMFAPGDZPKQH-OCAPTIKFSA-N	-4	0	376.318	-1.365	50	0		GAAARL
O=C([O-])CC[C@@H](NC(=O)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000058123326	222039171	/nfs/dbraw/zinc/03/91/71/222039171.db2.gz	WDGMFAPGDZPKQH-HTQZYQBOSA-N	-4	0	376.318	-1.365	50	0		GAAARL
CC(=O)O[C@@H](C(=O)[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000059605873	1074758428	/nfs/dbraw/zinc/75/84/28/1074758428.db2.gz	RITGLGZGMSTJIQ-IWDIQUIJSA-N	-2	0	378.286	-1.118	50	0		GAAARL
CC(=O)O[C@@H](C(=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)[O-]	ZINC000169615789	222537892	/nfs/dbraw/zinc/53/78/92/222537892.db2.gz	RITGLGZGMSTJIQ-KKOKHZNYSA-N	-2	0	378.286	-1.118	50	0		GAAARL
O=C([O-])CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C(=O)N(CCC(=O)[O-])C(=O)[C@H]21	ZINC000241081895	206126699	/nfs/dbraw/zinc/12/66/99/206126699.db2.gz	YSBXBRVNFWEUCH-JAMHXJHLSA-N	-2	0	390.348	-1.046	50	0		GAAARL
O=C([O-])CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C(=O)N(CCC(=O)[O-])C(=O)[C@@H]21	ZINC000241081896	206126024	/nfs/dbraw/zinc/12/60/24/206126024.db2.gz	YSBXBRVNFWEUCH-RAJIDBTKSA-N	-2	0	390.348	-1.046	50	0		GAAARL
O=C([O-])CCN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(CCC(=O)[O-])C(=O)[C@H]21	ZINC000241081897	570685982	/nfs/dbraw/zinc/68/59/82/570685982.db2.gz	YSBXBRVNFWEUCH-SBHZQBLSSA-N	-2	0	390.348	-1.046	50	0		GAAARL
O=C(NCCS(=O)(=O)[O-])c1ccc(C(=O)NCCS(=O)(=O)[O-])cc1	ZINC000670430012	530174565	/nfs/dbraw/zinc/17/45/65/530174565.db2.gz	LNAMUHOHAVPCPD-UHFFFAOYSA-N	-2	0	380.400	-1.078	50	0		GAAARL