smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]1NCC(COP(=O)([O-])[O-])=C(C[NH2+][C@@H](/C=C/OCC[NH3+])C(=O)[O-])C1=O	ZINC000002047170	560186292	/nfs/dbraw/zinc/18/62/92/560186292.db2.gz	YUVPJAIAVDYTLF-SPQVTABLSA-N	-1	0	393.333	-1.515	1	30	in-vitro	GAEFRM
C[C@H]1NCC(COP(=O)([O-])[O-])=C(C[NH2+][C@H](/C=C/OCC[NH3+])C(=O)[O-])C1=O	ZINC000002047172	560186337	/nfs/dbraw/zinc/18/63/37/560186337.db2.gz	YUVPJAIAVDYTLF-GXPIAMGISA-N	-1	0	393.333	-1.515	1	30	in-vitro	GAEFRM
CC[C@H](C)/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097561	560194747	/nfs/dbraw/zinc/19/47/47/560194747.db2.gz	TUSWQPFNQXCPGB-IVLJBPSDSA-N	-1	0	375.421	-1.302	1	30	in-vitro	GAEFRM
CC(C)(O)C/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097562	560194761	/nfs/dbraw/zinc/19/47/61/560194761.db2.gz	DYAQCRHEYVANDL-YZTFLWGASA-N	-1	0	391.420	-2.187	1	30	in-vitro	GAEFRM
C=C[C@H](O)C/C(=N/OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000004097581	560194781	/nfs/dbraw/zinc/19/47/81/560194781.db2.gz	MYHSVHWQEVDFQT-ZLKQMKLXSA-N	-1	0	389.404	-2.411	1	30	in-vitro	GAEFRM
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1OC(C(=O)[O-])=C[C@@H](O)[C@H]1O	ZINC000012494159	571693844	/nfs/dbraw/zinc/69/38/44/571693844.db2.gz	DLGJWSVWTWEWBJ-XBLGEMDASA-N	-1	0	379.318	-3.166	1	30	endogenous,world	GAEFRM
CC(=O)N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@H]1OC(C(=O)[O-])=C[C@@H](O)[C@H]1O	ZINC000012494166	571693971	/nfs/dbraw/zinc/69/39/71/571693971.db2.gz	DLGJWSVWTWEWBJ-VNHODVFASA-N	-1	0	379.318	-3.166	1	30	endogenous,world	GAEFRM
C=C[C@H](O)C/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000013525757	560218694	/nfs/dbraw/zinc/21/86/94/560218694.db2.gz	MYHSVHWQEVDFQT-INZKYMGHSA-N	-1	0	389.404	-2.411	1	30	in-vitro	GAEFRM
C=C[C@@H](O)C/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000013525765	560218654	/nfs/dbraw/zinc/21/86/54/560218654.db2.gz	MYHSVHWQEVDFQT-QSKOKFRPSA-N	-1	0	389.404	-2.411	1	30	in-vitro	GAEFRM
CC1=C(O[C@@H]2O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	ZINC000014447939	571707158	/nfs/dbraw/zinc/70/71/58/571707158.db2.gz	QJYOBEMAMLWZTF-CVKXKDSOSA-N	-1	0	376.314	-1.952	1	30	endogenous,in-man	GAEFRM
CC1=C(O[C@H]2O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@@H](C)O1	ZINC000014447942	571707378	/nfs/dbraw/zinc/70/73/78/571707378.db2.gz	QJYOBEMAMLWZTF-GSBGNUEWSA-N	-1	0	376.314	-1.952	1	30	endogenous,in-man	GAEFRM
CO/N=C(/C(=O)N[C@@H]1CS(=O)(=O)N(CC(=O)[O-])C1=O)c1csc(N)n1	ZINC000026254577	210494226	/nfs/dbraw/zinc/49/42/26/210494226.db2.gz	QFTJYAVWQZMLSW-ITGKOCNYSA-N	-1	0	391.387	-2.183	1	30		GAEFRM
CC[C@@H]1[C@H](NC(=O)/C(=N/OC)c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]	ZINC000026571460	207316573	/nfs/dbraw/zinc/31/65/73/207316573.db2.gz	KADSSPXLTOAMJC-TUKFIYPTSA-N	-1	0	377.404	-1.016	1	30		GAEFRM
C=C[C@@H]1[C@H](NC(=O)/C(=N/OC)c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]	ZINC000026573437	207315668	/nfs/dbraw/zinc/31/56/68/207315668.db2.gz	LCFQFPBPDTUCGC-TUKFIYPTSA-N	-1	0	375.388	-1.240	1	30		GAEFRM
C=CCCCS[C@@]1(C(=O)[O-])C[C@@H](O)[C@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O1	ZINC000028818891	209180127	/nfs/dbraw/zinc/18/01/27/209180127.db2.gz	FOVZGJIRLGVXLM-PNJFHANVSA-N	-1	0	393.458	-1.165	1	30		GAEFRM
CC(C)[C@@H](NC(=O)[C@@H](CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])S(=O)(=O)[O-]	ZINC000029556219	207364226	/nfs/dbraw/zinc/36/42/26/207364226.db2.gz	SLYPAEUXHCDCFQ-SBMIAAHKSA-N	-1	0	399.491	-1.031	1	30		GAEFRM
CC(C)[C@H](NC(=O)[C@@H](CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])S(=O)(=O)[O-]	ZINC000029556221	221695269	/nfs/dbraw/zinc/69/52/69/221695269.db2.gz	SLYPAEUXHCDCFQ-YGOYTEALSA-N	-1	0	399.491	-1.031	1	30		GAEFRM
CC(C)[C@@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])S(=O)(=O)[O-]	ZINC000029556223	221695452	/nfs/dbraw/zinc/69/54/52/221695452.db2.gz	SLYPAEUXHCDCFQ-AUTRQRHGSA-N	-1	0	399.491	-1.031	1	30		GAEFRM
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)CCC[C@H]([NH3+])C(=O)[O-])S(=O)(=O)[O-]	ZINC000029556226	207365672	/nfs/dbraw/zinc/36/56/72/207365672.db2.gz	SLYPAEUXHCDCFQ-HOTUBEGUSA-N	-1	0	399.491	-1.031	1	30		GAEFRM
C=C[C@H](O)C/C(=N\OS(=O)(=O)[O-])S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000034943565	204981993	/nfs/dbraw/zinc/98/19/93/204981993.db2.gz	MYHSVHWQEVDFQT-FCVLLYAZSA-N	-1	0	389.404	-2.411	1	30	in-man	GAEFRM
C=C[C@H](O)C/C(=N/OS(=O)(=O)[O-])S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000034943567	209192249	/nfs/dbraw/zinc/19/22/49/209192249.db2.gz	MYHSVHWQEVDFQT-ZBRXCQQYSA-N	-1	0	389.404	-2.411	1	30		GAEFRM
C=C[C@H]1[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]1CCO	ZINC000035942633	291090108	/nfs/dbraw/zinc/09/01/08/291090108.db2.gz	BGVGLUAZMDZKEB-ZASXJUAOSA-N	-1	0	376.358	-2.072	1	30	biogenic,in-vitro	GAEFRM
C=C[C@@H](O)C/C(=N/OS(=O)(=O)[O-])S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000059586491	291089931	/nfs/dbraw/zinc/08/99/31/291089931.db2.gz	MYHSVHWQEVDFQT-KKCZFBPJSA-N	-1	0	389.404	-2.411	1	30	biogenic,in-vitro	GAEFRM
C=C[C@H](O)C/C(=N/OS(=O)(=O)[O-])S[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000059589377	291089935	/nfs/dbraw/zinc/08/99/35/291089935.db2.gz	MYHSVHWQEVDFQT-YPHXUCGDSA-N	-1	0	389.404	-2.411	1	30	biogenic,in-vitro	GAEFRM
C[C@@H](O)CC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000069482068	291091844	/nfs/dbraw/zinc/09/18/44/291091844.db2.gz	ILTFVMUFIPWFNK-PMBJIUOLSA-N	-1	0	391.420	-2.187	1	30	biogenic,in-vitro	GAEFRM
CCCC/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000069482290	291090410	/nfs/dbraw/zinc/09/04/10/291090410.db2.gz	SYVVJZLOTVDBCP-QTUAGCITSA-N	-1	0	375.421	-1.157	1	30	biogenic,in-vitro	GAEFRM
O=S(=O)([O-])O/N=C(\CCCCO)S[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000069482373	291093131	/nfs/dbraw/zinc/09/31/31/291093131.db2.gz	QHIATSAYASRLEY-QTUAGCITSA-N	-1	0	391.420	-2.185	1	30	biogenic,in-vitro	GAEFRM
C=C[C@H](O)/C(=N\OS(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000085531653	291089934	/nfs/dbraw/zinc/08/99/34/291089934.db2.gz	ZUGKWBWKYZEQQS-OAKFDWMPSA-N	-1	0	375.377	-2.801	1	30	biogenic,in-vitro	GAEFRM
C=CC[C@H](S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)N(C)OS(=O)(=O)[O-]	ZINC000085648587	291089932	/nfs/dbraw/zinc/08/99/32/291089932.db2.gz	RUKHKRUHCMPMON-JXVKQMKBSA-N	-1	0	375.421	-1.912	1	30	biogenic,in-vitro	GAEFRM
O=C(NC1CCS(=O)(=O)CC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)[O-]	ZINC000096168574	211315923	/nfs/dbraw/zinc/31/59/23/211315923.db2.gz	FIMNFAGFTCKTFG-ZJUUUORDSA-N	-1	0	397.431	-1.317	1	30		GAEFRM
CC1=C(O[C@@H]2O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	ZINC000100772177	571815213	/nfs/dbraw/zinc/81/52/13/571815213.db2.gz	QJYOBEMAMLWZTF-FWKDGDFJSA-N	-1	0	376.314	-1.952	1	30	endogenous,in-man	GAEFRM
CC1=C(O[C@H]2O[C@@H](COC(=O)CC(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)[C@H](C)O1	ZINC000100772182	571815220	/nfs/dbraw/zinc/81/52/20/571815220.db2.gz	QJYOBEMAMLWZTF-GMIRKTSKSA-N	-1	0	376.314	-1.952	1	30	endogenous,in-man	GAEFRM
C=C1[C@H](O)[C@]23C[C@@]1(O)[C@@H](O)C[C@@H]2[C@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100778319	571827242	/nfs/dbraw/zinc/82/72/42/571827242.db2.gz	AASAENAURCLYSI-ZWPQAFGGSA-N	-1	0	378.377	-1.031	1	30	endogenous,in-man	GAEFRM
C=C1[C@H](O)[C@]23C[C@@]1(O)[C@@H](O)C[C@@H]2[C@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)[O-]	ZINC000100778322	571827225	/nfs/dbraw/zinc/82/72/25/571827225.db2.gz	AASAENAURCLYSI-VGKGOPOQSA-N	-1	0	378.377	-1.031	1	30	endogenous,in-man	GAEFRM