smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSc1[n-]c(=O)nc2c1c1c(ncnc1N)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000001567900	206385308	/nfs/dbraw/zinc/38/53/08/206385308.db2.gz	PSXRCOBDFZNYMG-ODDSTHBYSA-N	-1	1	380.386	-1.417	1	0		GAAFMM
[NH3+][C@@H](CCCC[NH2+][C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H](O)C1=O)C(=O)[O-]	ZINC000003869926	560190513	/nfs/dbraw/zinc/19/05/13/560190513.db2.gz	BZFCRRVQZCIOBA-CQKCGHAMSA-N	-1	1	386.294	-2.717	1	0	in-vitro,metabolite	GAAFMM
[NH3+][C@@H](CCCC[NH2+][C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1=O)C(=O)[O-]	ZINC000003869927	560190480	/nfs/dbraw/zinc/19/04/80/560190480.db2.gz	BZFCRRVQZCIOBA-UBVHSMIISA-N	-1	1	386.294	-2.717	1	0	in-vitro,metabolite	GAAFMM
[NH3+][C@@H](CCCC[NH2+][C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C1=O)C(=O)[O-]	ZINC000003869928	560190549	/nfs/dbraw/zinc/19/05/49/560190549.db2.gz	BZFCRRVQZCIOBA-ZCLKDUABSA-N	-1	1	386.294	-2.717	1	0	in-vitro,metabolite	GAAFMM
C[C@H]([NH3+])C(=O)OP(=O)([O-])OC[C@H](O)CO[P@](=O)([O-])OC[C@H](O)CO	ZINC000004096274	560193953	/nfs/dbraw/zinc/19/39/53/560193953.db2.gz	MRGYMTYSUFAEHK-XLPZGREQSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@H]([NH3+])C(=O)OP(=O)([O-])OC[C@H](O)CO[P@@](=O)([O-])OC[C@H](O)CO	ZINC000004096274	560193951	/nfs/dbraw/zinc/19/39/51/560193951.db2.gz	MRGYMTYSUFAEHK-XLPZGREQSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@H]([NH3+])C(=O)O[P@](=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O)CO	ZINC000004096274	560193950	/nfs/dbraw/zinc/19/39/50/560193950.db2.gz	MRGYMTYSUFAEHK-XLPZGREQSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@H]([NH3+])C(=O)O[P@@](=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O)CO	ZINC000004096274	560193948	/nfs/dbraw/zinc/19/39/48/560193948.db2.gz	MRGYMTYSUFAEHK-XLPZGREQSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@H](N)C(=O)OP(=O)([O-])OC[C@H](O)CO[P@](=O)([O-])OC[C@H](O)CO	ZINC000004096274	560193947	/nfs/dbraw/zinc/19/39/47/560193947.db2.gz	MRGYMTYSUFAEHK-XLPZGREQSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@H](N)C(=O)OP(=O)([O-])OC[C@H](O)CO[P@@](=O)([O-])OC[C@H](O)CO	ZINC000004096274	560193945	/nfs/dbraw/zinc/19/39/45/560193945.db2.gz	MRGYMTYSUFAEHK-XLPZGREQSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@H](N)C(=O)O[P@](=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O)CO	ZINC000004096274	560193944	/nfs/dbraw/zinc/19/39/44/560193944.db2.gz	MRGYMTYSUFAEHK-XLPZGREQSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@@H]([NH3+])C(=O)OP(=O)([O-])OC[C@H](O)CO[P@](=O)([O-])OC[C@H](O)CO	ZINC000004096275	560193912	/nfs/dbraw/zinc/19/39/12/560193912.db2.gz	MRGYMTYSUFAEHK-BWZBUEFSSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@@H]([NH3+])C(=O)OP(=O)([O-])OC[C@H](O)CO[P@@](=O)([O-])OC[C@H](O)CO	ZINC000004096275	560193910	/nfs/dbraw/zinc/19/39/10/560193910.db2.gz	MRGYMTYSUFAEHK-BWZBUEFSSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@@H]([NH3+])C(=O)O[P@](=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O)CO	ZINC000004096275	560193909	/nfs/dbraw/zinc/19/39/09/560193909.db2.gz	MRGYMTYSUFAEHK-BWZBUEFSSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@@H]([NH3+])C(=O)O[P@@](=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O)CO	ZINC000004096275	560193907	/nfs/dbraw/zinc/19/39/07/560193907.db2.gz	MRGYMTYSUFAEHK-BWZBUEFSSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@@H](N)C(=O)OP(=O)([O-])OC[C@H](O)CO[P@](=O)([O-])OC[C@H](O)CO	ZINC000004096275	560193906	/nfs/dbraw/zinc/19/39/06/560193906.db2.gz	MRGYMTYSUFAEHK-BWZBUEFSSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@@H](N)C(=O)OP(=O)([O-])OC[C@H](O)CO[P@@](=O)([O-])OC[C@H](O)CO	ZINC000004096275	560193904	/nfs/dbraw/zinc/19/39/04/560193904.db2.gz	MRGYMTYSUFAEHK-BWZBUEFSSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
C[C@@H](N)C(=O)O[P@](=O)([O-])OC[C@H](O)COP(=O)([O-])OC[C@H](O)CO	ZINC000004096275	560193903	/nfs/dbraw/zinc/19/39/03/560193903.db2.gz	MRGYMTYSUFAEHK-BWZBUEFSSA-N	-1	1	397.210	-2.159	1	0	in-vitro	GAAFMM
CC(C)[C@H](NC(=O)[C@@H]([NH3+])CCC(=O)[O-])C(=O)NC[C@H](O)C[P@](=O)([O-])O	ZINC000026577045	207315810	/nfs/dbraw/zinc/31/58/10/207315810.db2.gz	UJNJDHKUKLKZBI-QXEWZRGKSA-N	-1	1	383.338	-2.026	1	0		GAAFMM
O=c1[n-]c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1C[NH2+]CCS(=O)(=O)[O-]	ZINC000032840981	571746519	/nfs/dbraw/zinc/74/65/19/571746519.db2.gz	XMIFBEZRFMTGRL-SDNRWEOFSA-N	-1	1	397.431	-2.505	1	0	endogenous,in-man	GAAFMM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)C[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000038625406	205037276	/nfs/dbraw/zinc/03/72/76/205037276.db2.gz	MZELNWNOHCESPT-JJNLEZRASA-N	-1	1	388.277	-2.678	1	0		GAAFMM
O=COC[C@H](CO[P@@](=O)([O-])OC1[C@H](O)[C@@H](O)C(O)[C@H](O)[C@@H]1O)OC=O	ZINC000040164574	571757097	/nfs/dbraw/zinc/75/70/97/571757097.db2.gz	GUBXYMKIJFOYOA-BQQZCORZSA-N	-1	1	390.234	-3.979	1	0	endogenous,in-man	GAAFMM
O=c1[n-]c(=S)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C[NH2+]CCS(=O)(=O)[O-]	ZINC000040165382	571760202	/nfs/dbraw/zinc/76/02/02/571760202.db2.gz	XMIFBEZRFMTGRL-TURQNECASA-N	-1	1	397.431	-2.505	1	0	endogenous,in-man	GAAFMM
O=c1[n-]c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1C[NH2+]CCS(=O)(=O)[O-]	ZINC000040165383	571760318	/nfs/dbraw/zinc/76/03/18/571760318.db2.gz	XMIFBEZRFMTGRL-PKIKSRDPSA-N	-1	1	397.431	-2.505	1	0	endogenous,in-man	GAAFMM
O=c1[n-]c(=S)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1C[NH2+]CCS(=O)(=O)[O-]	ZINC000040165384	571760783	/nfs/dbraw/zinc/76/07/83/571760783.db2.gz	XMIFBEZRFMTGRL-UYAYMFIHSA-N	-1	1	397.431	-2.505	1	0	endogenous,in-man	GAAFMM
CNC(=O)[C@H]1O[C@@H](n2cnc3c2ncnc3NC)[C@H](O)[C@@H]1[N-]S(C)(=O)=O	ZINC000040556754	205066651	/nfs/dbraw/zinc/06/66/51/205066651.db2.gz	MHKLYHIJZQFICG-VPFIQFBESA-N	-1	1	385.406	-2.210	1	0		GAAFMM
C[C@@H](O)[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	ZINC000045356571	205096568	/nfs/dbraw/zinc/09/65/68/205096568.db2.gz	IEEHOIHSXFCIGH-DKBJSJLHSA-N	-1	1	379.413	-1.402	1	0		GAAFMM
O=C(C[P@](=O)([O-])O)NC[C@H]1O[C@@H](n2cnc3c2nc[nH]c3=O)[C@H](O)[C@@H]1O	ZINC000084709865	222321761	/nfs/dbraw/zinc/32/17/61/222321761.db2.gz	VTGOWBSKISPZIS-JJNLEZRASA-N	-1	1	389.261	-2.967	1	0		GAAFMM
COC(=O)CC[N@@H+](CCn1cnc2c1nc(N)[nH]c2=O)CCP(=O)([O-])[O-]	ZINC000095580015	211278399	/nfs/dbraw/zinc/27/83/99/211278399.db2.gz	OSIWAKYTBPSMMK-UHFFFAOYSA-N	-1	1	388.321	-1.255	1	0		GAAFMM
COC(=O)CC[N@H+](CCn1cnc2c1nc(N)[nH]c2=O)CCP(=O)([O-])[O-]	ZINC000095580015	211278394	/nfs/dbraw/zinc/27/83/94/211278394.db2.gz	OSIWAKYTBPSMMK-UHFFFAOYSA-N	-1	1	388.321	-1.255	1	0		GAAFMM
COc1cc(C(=O)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1[O-]	ZINC000095911699	291091261	/nfs/dbraw/zinc/09/12/61/291091261.db2.gz	KWRHJZNUZCFLAG-USACIQFYSA-N	-1	1	388.369	-1.201	1	0	biogenic,in-vitro	GAAFMM
COc1cc([O-])c2c(=O)cc(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)oc2c1	ZINC000095914977	291091617	/nfs/dbraw/zinc/09/16/17/291091617.db2.gz	UIKLIOIWCUSJML-LBWNCTQTSA-N	-1	1	384.337	-1.176	1	0	biogenic,in-vitro	GAAFMM
COc1cc(=O)c2c([O-])cc(CO[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)oc-2c1	ZINC000095914977	291091616	/nfs/dbraw/zinc/09/16/16/291091616.db2.gz	UIKLIOIWCUSJML-LBWNCTQTSA-N	-1	1	384.337	-1.176	1	0	biogenic,in-vitro	GAAFMM
O=COC[C@H](CO[P@@](=O)([O-])OC1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O)OC=O	ZINC000100769858	571812958	/nfs/dbraw/zinc/81/29/58/571812958.db2.gz	GUBXYMKIJFOYOA-RXXQQMIISA-N	-1	1	390.234	-3.979	1	0	endogenous,in-man	GAAFMM
O=COC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O)OC=O	ZINC000261496101	571861863	/nfs/dbraw/zinc/86/18/63/571861863.db2.gz	GUBXYMKIJFOYOA-AZOPGBMSSA-N	-1	1	390.234	-3.979	1	0	endogenous,in-man	GAAFMM
O=COC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)OC=O	ZINC000261496102	571861926	/nfs/dbraw/zinc/86/19/26/571861926.db2.gz	GUBXYMKIJFOYOA-DOJAILBCSA-N	-1	1	390.234	-3.979	1	0	endogenous,in-man	GAAFMM
O=COC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O)OC=O	ZINC000261496103	571861913	/nfs/dbraw/zinc/86/19/13/571861913.db2.gz	GUBXYMKIJFOYOA-FTNXBSGPSA-N	-1	1	390.234	-3.979	1	0	endogenous,in-man	GAAFMM
O=COC[C@H](CO[P@@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)OC=O	ZINC000261496104	571861831	/nfs/dbraw/zinc/86/18/31/571861831.db2.gz	GUBXYMKIJFOYOA-VCUYNBBDSA-N	-1	1	390.234	-3.979	1	0	endogenous,in-man	GAAFMM
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)[N-]CCc1ccc(S(N)(=O)=O)cc1	ZINC000002926011	209398447	/nfs/dbraw/zinc/39/84/47/209398447.db2.gz	GUGVHAKQICMXOH-UHFFFAOYSA-N	-1	1	388.427	-1.460	3	0		GAAFMM