smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]cnc2c1nnn2CCCn1nnc2c1nc[nH]c2=O	ZINC000017219122	182080190	/nfs/dbraw/zinc/08/01/90/182080190.db2.gz	ZAPPSJLNEAOBKS-UHFFFAOYSA-N	-1	3	314.269	-1.155	1	0		DAAFHM
O=C1N[C@@H]2C(=C[C@@H](O)[C@@H](O)[C@@H]2O)c2cc3c(c([O-])c21)OCO3	ZINC000014612409	560223079	/nfs/dbraw/zinc/22/30/79/560223079.db2.gz	LZAZURSABQIKGB-XYHAGOFUSA-N	-1	3	307.258	-1.287	1	0	biogenic,in-vitro	DAAFHM
Cc1cn([C@H]2C[C@H](O)[C@@H](CCc3nnn[n-]3)O2)c(=O)[nH]c1=O	ZINC000095597948	185382279	/nfs/dbraw/zinc/38/22/79/185382279.db2.gz	GMCVBQOEIVKWDQ-QXFUBDJGSA-N	-1	3	308.298	-1.361	1	0		DAAFHM
Cc1cn([C@H]2C[C@H](O)[C@@H](CCc3nn[n-]n3)O2)c(=O)[nH]c1=O	ZINC000095597948	185382280	/nfs/dbraw/zinc/38/22/80/185382280.db2.gz	GMCVBQOEIVKWDQ-QXFUBDJGSA-N	-1	3	308.298	-1.361	1	0		DAAFHM
COC(=O)[C@H](C)C[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)OC	ZINC000096902551	185390409	/nfs/dbraw/zinc/39/04/09/185390409.db2.gz	UYALNSFOJUOCGU-CSMHCCOUSA-N	-1	3	304.299	-1.355	1	0		DAAFHM
Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@H](CO)C[S@@](C)=O	ZINC000005351476	181233054	/nfs/dbraw/zinc/23/30/54/181233054.db2.gz	GVKNNGSGOIYHSQ-WPRAMCLVSA-N	-1	3	315.351	-1.760	1	0		DAAFHM
COC(OC)[C@H]1O[C@@H](CO)[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H]1O	ZINC000005923084	181296587	/nfs/dbraw/zinc/29/65/87/181296587.db2.gz	PVANNJOKKPSCMK-KZVJFYERSA-N	-1	3	320.273	-2.044	1	0		DAAFHM
COC(OC)[C@@H]1O[C@@H](CO)[C@@H](n2cc(F)c(=O)[n-]c2=O)[C@@H]1O	ZINC000005923087	181296783	/nfs/dbraw/zinc/29/67/83/181296783.db2.gz	PVANNJOKKPSCMK-UYXSQOIJSA-N	-1	3	320.273	-2.044	1	0		DAAFHM
O=C1N[C@@H]2[C@H](C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c([O-])c21)OCO3	ZINC000006091464	181312144	/nfs/dbraw/zinc/31/21/44/181312144.db2.gz	SBTGHBALOCEVOR-PUZXQUAOSA-N	-1	3	309.274	-1.197	1	0		DAAFHM
Cc1cn([C@H]2C[C@H](N)[C@@H](C(=O)NCC(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000017223652	182080446	/nfs/dbraw/zinc/08/04/46/182080446.db2.gz	LYQGRZZILQKUDK-OOZYFLPDSA-N	-1	3	312.282	-2.339	1	0		DAAFHM
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H](C)[C@H](N)C(=O)[O-]	ZINC000058650034	184125935	/nfs/dbraw/zinc/12/59/35/184125935.db2.gz	KUIFHYPNNRVEKZ-VIJRYAKMSA-N	-1	3	322.314	-3.253	1	0	in-vitro	DAAFHM
O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc([O-])cc1	ZINC000013507869	560217701	/nfs/dbraw/zinc/21/77/01/560217701.db2.gz	XWTGDGASXRARSP-HMUNZLOLSA-N	-1	3	300.263	-1.651	1	0	biogenic,in-vitro	DAAFHM
O=c1[n-]c2c([nH]c(=O)[nH]c2=O)n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000014687099	560224426	/nfs/dbraw/zinc/22/44/26/560224426.db2.gz	XRFDFDQNRIGZOW-WCHFOYDZSA-N	-1	3	300.227	-3.682	1	0	in-vitro	DAAFHM
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050027193	571766487	/nfs/dbraw/zinc/76/64/87/571766487.db2.gz	MPZWMIIOPAPAKE-RQJHMYQMSA-N	-1	3	303.319	-1.989	1	0	endogenous,in-man	DAAFHM
COC(=O)[C@@H](C)C[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)OC	ZINC000096902550	185390557	/nfs/dbraw/zinc/39/05/57/185390557.db2.gz	UYALNSFOJUOCGU-FXQIFTODSA-N	-1	3	304.299	-1.355	1	0		DAAFHM
CC(=O)O[C@H]1C[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1C(N)=O	ZINC000005166662	181212479	/nfs/dbraw/zinc/21/24/79/181212479.db2.gz	HHLPCDUTBGCJGS-RNJXMRFFSA-N	-1	3	301.230	-1.620	1	0		DAAFHM
Cc1cn([C@H]2C[C@@H](N)[C@@H](C(=O)NCC(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000017223646	182080428	/nfs/dbraw/zinc/08/04/28/182080428.db2.gz	LYQGRZZILQKUDK-BHNWBGBOSA-N	-1	3	312.282	-2.339	1	0		DAAFHM
N[C@H](CO)[C@H]1N[C@@H](Cc2ccc(O)cc2)C(=O)N1CC(=O)[O-]	ZINC000022788979	182334729	/nfs/dbraw/zinc/33/47/29/182334729.db2.gz	IOOVFQXJDCDSOE-MDZLAQPJSA-N	-1	3	309.322	-1.535	1	0	in-vivo	DAAFHM
CCC[C@H](N)C(=O)N[C@H](CNC(=O)/C=C/C(=O)OC)C(=O)[O-]	ZINC000029410889	182564483	/nfs/dbraw/zinc/56/44/83/182564483.db2.gz	VPAYKVCGIALSKL-VFPASMGPSA-N	-1	3	315.326	-1.471	1	0		DAAFHM
CCOC(=O)N1[C@H](n2cc(F)c(=O)[n-]c2=O)[C@H](O)C[C@H]1CO	ZINC000040395023	183060698	/nfs/dbraw/zinc/06/06/98/183060698.db2.gz	STXVCOQKCBMRLN-IONOHQLYSA-N	-1	3	317.273	-1.242	1	0		DAAFHM
CC(=O)c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1[O-]	ZINC000040933862	183149082	/nfs/dbraw/zinc/14/90/82/183149082.db2.gz	CDXXSGIGLKUTIE-RGDJUOJXSA-N	-1	3	314.290	-1.227	1	0		DAAFHM
CC(C)C[C@H](NC(=O)[C@@H](N)CCOCN)C(=O)NCC(=O)[O-]	ZINC000066075770	184387128	/nfs/dbraw/zinc/38/71/28/184387128.db2.gz	KBJKTAVMIXOPJZ-UWVGGRQHSA-N	-1	3	318.374	-1.632	1	0		DAAFHM
O=c1[n-]c2c([nH]c(=O)[nH]c2=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000014687101	560224477	/nfs/dbraw/zinc/22/44/77/560224477.db2.gz	XRFDFDQNRIGZOW-AJFJRRQVSA-N	-1	3	300.227	-3.682	1	0	in-vitro	DAAFHM
Cc1[nH]c(=O)[n-]c(=O)c1C=CC(=O)N[C@@H](CO)C[S@@](C)=O	ZINC000005351475	181233276	/nfs/dbraw/zinc/23/32/76/181233276.db2.gz	GVKNNGSGOIYHSQ-KVPJXDCXSA-N	-1	3	315.351	-1.760	1	0		DAAFHM
O=c1[n-]cnc2c1[nH]c(=S)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000005807389	181285951	/nfs/dbraw/zinc/28/59/51/181285951.db2.gz	NSOSGFJJXFKRDG-BDXYJKHTSA-N	-1	3	300.296	-1.606	1	0		DAAFHM
COC(=O)/C=C/C(=O)NC[C@@H](NC(=O)[C@@H](N)C(C)C)C(=O)[O-]	ZINC000005963134	181301751	/nfs/dbraw/zinc/30/17/51/181301751.db2.gz	UWKREYDWLMOEEQ-UGZBIMKRSA-N	-1	3	315.326	-1.616	1	0		DAAFHM
CC(C)[C@H](N)C(=O)N[C@@H]([C@H](O)C(=O)[O-])[C@@H]1CN2C(=O)C[C@@H]2O1	ZINC000005442523	181243663	/nfs/dbraw/zinc/24/36/63/181243663.db2.gz	LAYRWBLEHAAUDH-SVIHRKJBSA-N	-1	3	315.326	-2.143	1	0	in-vitro	DAAFHM
Cc1cn([C@@H]2C[C@H](N)[C@@H](C(=O)NCC(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000017223649	182080463	/nfs/dbraw/zinc/08/04/63/182080463.db2.gz	LYQGRZZILQKUDK-ZKWXMUAHSA-N	-1	3	312.282	-2.339	1	0		DAAFHM
CC(=O)c1cc([O-])cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000040933859	183148941	/nfs/dbraw/zinc/14/89/41/183148941.db2.gz	BJVICRMXLCEIEC-RGDJUOJXSA-N	-1	3	314.290	-1.227	1	0		DAAFHM
CC(C)[C@H](N)C(=O)N[C@H]([C@H](O)C(=O)[O-])[C@@H]1CN2C(=O)C[C@@H]2O1	ZINC000005442520	560202129	/nfs/dbraw/zinc/20/21/29/560202129.db2.gz	LAYRWBLEHAAUDH-GUVHNANBSA-N	-1	3	315.326	-2.143	1	0	in-vitro	DAAFHM
CC(C)[C@H](N)C(=O)N[C@H]([C@H](O)C(=O)[O-])[C@H]1CN2C(=O)C[C@@H]2O1	ZINC000005442521	560202139	/nfs/dbraw/zinc/20/21/39/560202139.db2.gz	LAYRWBLEHAAUDH-VUVUWQJZSA-N	-1	3	315.326	-2.143	1	0	in-vitro	DAAFHM
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050027219	574414917	/nfs/dbraw/zinc/41/49/17/574414917.db2.gz	MPZWMIIOPAPAKE-RNFRBKRXSA-N	-1	3	303.319	-1.989	1	0	endogenous,in-man	DAAFHM
CC(C)[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H](O)[C@H]1CN2C(=O)C[C@@H]2O1	ZINC000003824067	181046677	/nfs/dbraw/zinc/04/66/77/181046677.db2.gz	KGXPMPMWKPHJBD-OFPNECHXSA-N	-1	3	315.326	-2.143	1	0		DAAFHM
CC(C)[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H](O)[C@H]1CN2C(=O)C[C@@H]2O1	ZINC000040498211	183082797	/nfs/dbraw/zinc/08/27/97/183082797.db2.gz	KGXPMPMWKPHJBD-JZFGAJAUSA-N	-1	3	315.326	-2.143	1	0		DAAFHM
CC(C)[C@H](N)C(=O)N[C@@H]([C@H](O)C(=O)[O-])[C@H]1CN2C(=O)C[C@@H]2O1	ZINC000005442525	560202133	/nfs/dbraw/zinc/20/21/33/560202133.db2.gz	LAYRWBLEHAAUDH-WIAVHCEMSA-N	-1	3	315.326	-2.143	1	0	in-vitro	DAAFHM
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000050026766	571764839	/nfs/dbraw/zinc/76/48/39/571764839.db2.gz	MPZWMIIOPAPAKE-NKWVEPMBSA-N	-1	3	303.319	-1.989	1	0	endogenous,in-vitro	DAAFHM
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)CCC(=O)[O-])C(=O)[O-]	ZINC000001549308	560182154	/nfs/dbraw/zinc/18/21/54/560182154.db2.gz	MPZWMIIOPAPAKE-BQBZGAKWSA-N	-1	3	303.319	-1.989	1	0	endogenous,in-vitro	DAAFHM