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(NCCS(=O)(=O)[O-])C(F)(F)C(F)(F)C(F)(F)C(=O)NCCS(=O)(=O)[O-]	ZINC000003091213	194224775	/nfs/dbraw/zinc/22/47/75/194224775.db2.gz	BNBTVOIXECIKBC-UHFFFAOYSA-N	-2	0	454.323	-1.100	50	0		JAAARL
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1	ZINC000003861746	194364950	/nfs/dbraw/zinc/36/49/50/194364950.db2.gz	PCDQPRRSZKQHHS-XVFCMESISA-N	-3	0	483.156	-2.212	50	0	endogenous,in-man	JAAARL
O=c1ccn([C@@H]2O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000003861755	194364883	/nfs/dbraw/zinc/36/48/83/194364883.db2.gz	PGAVKCOVUIYSFO-XVFCMESISA-N	-3	0	484.140	-2.501	50	0	endogenous,investigational	JAAARL
CSc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(N)n1	ZINC000003995387	194368449	/nfs/dbraw/zinc/36/84/49/194368449.db2.gz	WLMZTKAZJUWXCB-KQYNXXCUSA-N	-3	0	473.297	-1.024	50	0	in-vitro	JAAARL
O=C([O-])C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000004096207	527633822	/nfs/dbraw/zinc/63/38/22/527633822.db2.gz	OFBHPPMPBOJXRT-VWJPMABRSA-N	-4	0	463.296	-2.105	50	0	endogenous,in-man	JAAARL
[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004533853	527383931	/nfs/dbraw/zinc/38/39/31/527383931.db2.gz	OZRFYUJEXYKQDV-NGJRWZKOSA-N	-4	0	478.367	-4.249	50	0		JAAARL
O=C([O-])CNC(=O)CN1CCOCCOCCN(CC(=O)NCC(=O)[O-])CCOCCOCC1	ZINC000004577540	527611446	/nfs/dbraw/zinc/61/14/46/527611446.db2.gz	UOEUSFVQCJWZHK-UHFFFAOYSA-N	-2	0	492.526	-2.928	50	0		JAAARL
Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1	ZINC000008215945	554564196	/nfs/dbraw/zinc/56/41/96/554564196.db2.gz	RGWHQCVHVJXOKC-SHYZEUOFSA-N	-4	0	467.157	-1.183	50	0	endogenous,in-man	JAAARL
O=c1ccn([C@H]2C[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000008215971	554564098	/nfs/dbraw/zinc/56/40/98/554564098.db2.gz	AHCYMLUZIRLXAA-SHYZEUOFSA-N	-4	0	468.141	-1.059	50	0	endogenous,in-man	JAAARL
COc1ccc(C(c2c([O-])[nH]c(=O)[nH]c2=O)c2c(O)[nH]c([O-])nc2=O)cc1CN1CCOCC1	ZINC000009310796	555086954	/nfs/dbraw/zinc/08/69/54/555086954.db2.gz	XFVCFZLRQJTDPE-UHFFFAOYSA-N	-2	0	473.442	-1.128	50	0		JAAARL
O=c1ccn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000013436738	555400677	/nfs/dbraw/zinc/40/06/77/555400677.db2.gz	AHCYMLUZIRLXAA-HAFWLYHUSA-N	-4	0	468.141	-1.472	50	0		JAAARL
[NH2+]=C1NC([O-])=C2[C@H](NC[C@@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)N2C=O)N1	ZINC000013511881	555483553	/nfs/dbraw/zinc/48/35/53/555483553.db2.gz	BAGAZEJCJKQNAA-BFJAYTPKSA-N	-2	0	475.462	-2.284	50	0		JAAARL
O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1I	ZINC000013518175	555485651	/nfs/dbraw/zinc/48/56/51/555485651.db2.gz	HXJLWCWPONZYNP-UAKXSSHOSA-N	-2	0	450.078	-2.130	50	0	in-vitro	JAAARL
CCOC(=O)c1[n-][nH]c2c(O)n(-c3cccc(-n4c(O)c5[nH][n-]c(C(=O)OCC)c-5c4=O)c3)c(=O)c1-2	ZINC000013758263	555611493	/nfs/dbraw/zinc/61/14/93/555611493.db2.gz	WDGSWORCGOXPFX-SYQHCUMBSA-N	-2	0	496.436	-1.553	50	0		JAAARL
Cn1c[n+]([C@@H]2O[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	ZINC000015521877	555913216	/nfs/dbraw/zinc/91/32/16/555913216.db2.gz	SBASPRRECYVBRF-KQYNXXCUSA-O	-2	0	458.237	-3.023	50	0	in-man	JAAARL
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC[N@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000022593216	527606866	/nfs/dbraw/zinc/60/68/66/527606866.db2.gz	RAEOEMDZDMCHJA-UHFFFAOYSA-N	-5	0	494.454	-3.298	50	0		JAAARL
O=c1ccn([C@H]2O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000025726233	556231788	/nfs/dbraw/zinc/23/17/88/556231788.db2.gz	PGAVKCOVUIYSFO-PSQAKQOGSA-N	-4	0	484.140	-2.501	50	0		JAAARL
Nc1ccn([C@H]2O[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)n1	ZINC000025726736	556231927	/nfs/dbraw/zinc/23/19/27/556231927.db2.gz	PCDQPRRSZKQHHS-PSQAKQOGSA-N	-4	0	483.156	-2.212	50	0		JAAARL
O=c1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2F)c(=O)[nH]1	ZINC000031519946	556398596	/nfs/dbraw/zinc/39/85/96/556398596.db2.gz	HCXHLIFQJYSIBK-XVFCMESISA-N	-4	0	486.131	-1.524	50	0		JAAARL
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]2F)c(=O)n1	ZINC000032087780	556414196	/nfs/dbraw/zinc/41/41/96/556414196.db2.gz	YKEIUAOIVAXJRI-XVFCMESISA-N	-4	0	485.147	-1.235	50	0	in-vitro	JAAARL
O=C([O-])CNC(=O)CN1CN2C(=O)N3CN(CC(=O)NCC(=O)[O-])CN4C(=O)N(C1)C2C34	ZINC000033582062	569628244	/nfs/dbraw/zinc/62/82/44/569628244.db2.gz	JLSHWZFTDWDZJQ-UHFFFAOYSA-N	-2	0	454.400	-4.023	50	0		JAAARL
CO[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1ccc(N)nc1=O	ZINC000033814572	569635563	/nfs/dbraw/zinc/63/55/63/569635563.db2.gz	YCZSHICNESTART-ZOQUXTDFSA-N	-4	0	497.183	-1.558	50	0		JAAARL
Cc1cn([C@@H]2C[C@H](O)[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000033979251	569639441	/nfs/dbraw/zinc/63/94/41/569639441.db2.gz	NHVNXKFIZYSCEB-FXQIFTODSA-N	-4	0	482.168	-1.163	50	0		JAAARL
N=C1NC(=O)[C@@H]2[C@H](NC[C@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)N2C=O)N1	ZINC000038300505	569801225	/nfs/dbraw/zinc/80/12/25/569801225.db2.gz	BAGAZEJCJKQNAA-DARAHFNDSA-N	-2	0	475.462	-1.234	50	0		JAAARL
CO[C@@H]1[C@H](O)[C@@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])O[C@H]1n1ccc(=O)[nH]c1=O	ZINC000040576927	563146574	/nfs/dbraw/zinc/14/65/74/563146574.db2.gz	BQJWHJWAEOHVCK-ZOQUXTDFSA-N	-4	0	498.167	-1.847	50	0		JAAARL
[NH3+][C@@H]1[C@@H](O)[C@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC000071774824	569698169	/nfs/dbraw/zinc/69/81/69/569698169.db2.gz	IPIISWBJBJSFEJ-GYBHJADLSA-N	-2	0	497.409	-4.530	50	0		JAAARL
[NH3+][C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@@H]2OC(C(=O)[O-])=C[C@H](O)[C@H]2OS(=O)(=O)[O-])[C@@H]1O	ZINC000071774826	569698119	/nfs/dbraw/zinc/69/81/19/569698119.db2.gz	IPIISWBJBJSFEJ-VNBYMBLMSA-N	-2	0	497.409	-4.530	50	0		JAAARL
[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000100655912	569766121	/nfs/dbraw/zinc/76/61/21/569766121.db2.gz	OZRFYUJEXYKQDV-WCTZXXKLSA-N	-4	0	478.367	-4.249	50	0		JAAARL
[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000100655916	569766145	/nfs/dbraw/zinc/76/61/45/569766145.db2.gz	OZRFYUJEXYKQDV-OOJXKGFFSA-N	-4	0	478.367	-4.249	50	0		JAAARL
CCOC(=O)c1[n-][nH]c2c(O)n(-c3cccc(-n4c(O)c5[nH][n-]c(C(=O)OCC)c-5c4=O)c3)c(=O)c1-2	ZINC000101093361	569782261	/nfs/dbraw/zinc/78/22/61/569782261.db2.gz	WDGSWORCGOXPFX-LVEBTZEWSA-N	-2	0	496.436	-1.553	50	0		JAAARL
O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]2O)cc1I	ZINC000146121933	569867821	/nfs/dbraw/zinc/86/78/21/569867821.db2.gz	HXJLWCWPONZYNP-BYPJNBLXSA-N	-2	0	450.078	-2.130	50	0		JAAARL
O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)cc1I	ZINC000146122150	569867872	/nfs/dbraw/zinc/86/78/72/569867872.db2.gz	HXJLWCWPONZYNP-FZGKIIIMSA-N	-2	0	450.078	-2.130	50	0		JAAARL
O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)cc1I	ZINC000146122317	569867856	/nfs/dbraw/zinc/86/78/56/569867856.db2.gz	HXJLWCWPONZYNP-MNCSTQPFSA-N	-2	0	450.078	-2.130	50	0		JAAARL
CO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@H](O[C@@H]2O[C@H](C(=O)[O-])[C@H](C)[C@H](O)[C@H]2O)[C@H]1NC(C)=O	ZINC000200875343	1067554090	/nfs/dbraw/zinc/55/40/90/1067554090.db2.gz	RLZVAVSONNOXKH-JRFINUPYSA-N	-2	0	489.452	-3.405	50	0	biogenic	JAAARL
CCOC(=O)c1[n-][nH]c2c(O)n(-c3cccc(-n4c(O)c5[nH][n-]c(C(=O)OCC)c-5c4=O)c3)c(=O)c1-2	ZINC000230002849	570043330	/nfs/dbraw/zinc/04/33/30/570043330.db2.gz	WDGSWORCGOXPFX-KPWCQOOUSA-N	-4	0	496.436	-1.553	50	0		JAAARL
CCOC(=O)c1[n-][nH]c2c(O)n(-c3cccc(-n4c(O)c5[nH][n-]c(C(=O)OCC)c-5c4=O)c3)c(=O)c1-2	ZINC000245312589	570063907	/nfs/dbraw/zinc/06/39/07/570063907.db2.gz	WDGSWORCGOXPFX-XDQVBPFNSA-N	-2	0	496.436	-1.553	50	0		JAAARL
[NH2+]=C1NC([O-])=C2[C@H](NC[C@H](CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)N2C=O)N1	ZINC000252485840	570081866	/nfs/dbraw/zinc/08/18/66/570081866.db2.gz	BAGAZEJCJKQNAA-LQKXBSAESA-N	-2	0	475.462	-2.284	50	0		JAAARL
[NH2+]=C1NC([O-])=C2[C@H](NC[C@@H](CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)N2C=O)N1	ZINC000252485841	570081834	/nfs/dbraw/zinc/08/18/34/570081834.db2.gz	BAGAZEJCJKQNAA-LUYZLQTOSA-N	-2	0	475.462	-2.284	50	0		JAAARL
[NH3+][C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000255993703	570106641	/nfs/dbraw/zinc/10/66/41/570106641.db2.gz	OZRFYUJEXYKQDV-XUTVFYLZSA-N	-4	0	478.367	-4.249	50	0		JAAARL