smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]1O	104860947	571843018	/nfs/dbraw/zinc/84/30/18/571843018.db2.gz	YLKFQNUGXOLRNI-CMPLKCRRSA-N	-1	0	192.123	-2.921	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])[C@H]1OC(=O)[C@H](O)[C@H](O)[C@@H]1O	104860945	571843064	/nfs/dbraw/zinc/84/30/64/571843064.db2.gz	YLKFQNUGXOLRNI-XHGCLVTGSA-N	-1	0	192.123	-2.921	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])[C@H]1OC(=O)[C@@H](O)[C@H](O)[C@@H]1O	104860950	571843245	/nfs/dbraw/zinc/84/32/45/571843245.db2.gz	YLKFQNUGXOLRNI-HTVIOJJOSA-N	-1	0	192.123	-2.921	1	0	endogenous,in-vitro	AAAFRM
O=C1O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	238721262	571853242	/nfs/dbraw/zinc/85/32/42/571853242.db2.gz	YLKFQNUGXOLRNI-LLEIAEIESA-N	-1	0	192.123	-2.921	1	0	endogenous,in-vitro	AAAFRM
O=C1O[C@@H](C(=O)[O-])[C@@H](O)[C@H]1O	238718414	571853305	/nfs/dbraw/zinc/85/33/05/571853305.db2.gz	BSPZKKBWTBYQOH-ZVHKOUPVSA-N	-1	0	162.097	-2.282	1	0	endogenous,in-vitro	AAAFRM
COC(=O)C(O)(O)C(=O)OC	14620056	573836882	/nfs/dbraw/zinc/83/68/82/573836882.db2.gz	ZBBVXGLNRFEQBR-UHFFFAOYSA-N	-1	0	164.113	-1.987	1	0		AAAFRM
O=C1O[C@@H]([C@@H](O)C(=O)[O-])[C@@H](O)[C@H]1O	33978596	574414165	/nfs/dbraw/zinc/41/41/65/574414165.db2.gz	XECPAIJNBXCOBO-AJUVVLSISA-N	-1	0	192.123	-2.921	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])[C@@H](O)[C@@H]1OC(=O)[C@H](O)[C@@H]1O	33978595	574414166	/nfs/dbraw/zinc/41/41/66/574414166.db2.gz	XECPAIJNBXCOBO-NTAGLIMJSA-N	-1	0	192.123	-2.921	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])C(O)[C@H](O)[C@@H](O)[C@@H](O)CO	69488943	574416559	/nfs/dbraw/zinc/41/65/59/574416559.db2.gz	PSSJUMRQAZHFJA-YVZJFKFKSA-N	-1	0	196.155	-2.096	1	0	endogenous,in-vitro	AAAFRM
[NH3+][C@H](CC(=O)[O-])C(=O)NCC(=O)[O-]	69486520	574415714	/nfs/dbraw/zinc/41/57/14/574415714.db2.gz	VYGNOHWYEXSPQG-GSVOUGTGSA-N	-1	0	190.155	-1.181	1	0	endogenous,in-vitro	AAAFRM
[NH3+][C@@H](CC(=O)[O-])C(=O)NCC(=O)[O-]	69486523	574415737	/nfs/dbraw/zinc/41/57/37/574415737.db2.gz	VYGNOHWYEXSPQG-VKHMYHEASA-N	-1	0	190.155	-1.181	1	0	endogenous,in-vitro	AAAFRM
[NH3+]CC(=O)NC(CC(=O)[O-])C(=O)[O-]	69486905	574415873	/nfs/dbraw/zinc/41/58/73/574415873.db2.gz	MEQOZTZHCMGBHM-UHFFFAOYSA-N	-1	0	190.155	-1.179	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])C(O)[C@H](O)[C@H](O)[C@H](O)CO	69488933	574416561	/nfs/dbraw/zinc/41/65/61/574416561.db2.gz	PSSJUMRQAZHFJA-BXXZVTAOSA-N	-1	0	196.155	-2.096	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])C(O)[C@H](O)[C@@H](O)CO	69488929	574416562	/nfs/dbraw/zinc/41/65/62/574416562.db2.gz	NUDSHLFPTGOOHW-STHAYSLISA-N	-1	0	166.129	-1.456	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])C(O)[C@@H](O)[C@H](O)[C@H](O)CO	69488944	574416563	/nfs/dbraw/zinc/41/65/63/574416563.db2.gz	PSSJUMRQAZHFJA-JJYYJPOSSA-N	-1	0	196.155	-2.096	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])C(O)[C@@H](O)[C@H](O)CO	69488928	574416565	/nfs/dbraw/zinc/41/65/65/574416565.db2.gz	NUDSHLFPTGOOHW-GBXIJSLDSA-N	-1	0	166.129	-1.456	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])C(O)[C@H](O)[C@H](O)[C@@H](O)CO	69488937	574416566	/nfs/dbraw/zinc/41/65/66/574416566.db2.gz	PSSJUMRQAZHFJA-PZGQECOJSA-N	-1	0	196.155	-2.096	1	0	endogenous,in-vitro	AAAFRM
NC(=O)CC(NC(N)=O)C(=O)[O-]	69488635	574416468	/nfs/dbraw/zinc/41/64/68/574416468.db2.gz	BSDIANUEKVRIFY-UHFFFAOYSA-N	-1	0	175.144	-1.185	1	0	endogenous,in-vitro	AAAFRM
NC(=O)NC(CO)C(=O)[O-]	69488668	574416479	/nfs/dbraw/zinc/41/64/79/574416479.db2.gz	RMPAJQVGYRTONZ-UHFFFAOYSA-N	-1	0	148.118	-1.068	1	0	endogenous,in-vitro	AAAFRM
NC(=O)CC(NC=O)C(=O)[O-]	69488737	574416503	/nfs/dbraw/zinc/41/65/03/574416503.db2.gz	SIXNMUHFTDESHG-UHFFFAOYSA-N	-1	0	160.129	-1.107	1	0	endogenous,in-vitro	AAAFRM
C[C@H](O)[C@@H](O)[C@@H](O)C(O)C(=O)[O-]	69488891	574416538	/nfs/dbraw/zinc/41/65/38/574416538.db2.gz	VEGHFCHTGUOESH-PZGQECOJSA-N	-1	0	180.156	-1.068	1	0	endogenous,in-vitro	AAAFRM
C[C@@H](O)[C@@H](O)[C@@H](O)C(O)C(=O)[O-]	69488888	574416541	/nfs/dbraw/zinc/41/65/41/574416541.db2.gz	VEGHFCHTGUOESH-BXXZVTAOSA-N	-1	0	180.156	-1.068	1	0	endogenous,in-vitro	AAAFRM
C[C@H](O)[C@H](O)[C@@H](O)C(O)C(=O)[O-]	69488897	574416543	/nfs/dbraw/zinc/41/65/43/574416543.db2.gz	VEGHFCHTGUOESH-YVZJFKFKSA-N	-1	0	180.156	-1.068	1	0	endogenous,in-vitro	AAAFRM
C[C@@H](O)[C@@H](O)[C@H](O)C(O)C(=O)[O-]	69488898	574416544	/nfs/dbraw/zinc/41/65/44/574416544.db2.gz	VEGHFCHTGUOESH-JJYYJPOSSA-N	-1	0	180.156	-1.068	1	0	endogenous,in-vitro	AAAFRM
C[C@@H](O)[C@H](O)[C@@H](O)C(O)C(=O)[O-]	69488894	574416547	/nfs/dbraw/zinc/41/65/47/574416547.db2.gz	VEGHFCHTGUOESH-FLRLBIABSA-N	-1	0	180.156	-1.068	1	0	endogenous,in-vitro	AAAFRM
C[C@H](O)[C@@H](O)[C@H](O)C(O)C(=O)[O-]	69488902	574416548	/nfs/dbraw/zinc/41/65/48/574416548.db2.gz	VEGHFCHTGUOESH-NUNKFHFFSA-N	-1	0	180.156	-1.068	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])C(O)[C@@H](O)[C@@H](O)[C@H](O)CO	69488948	574416552	/nfs/dbraw/zinc/41/65/52/574416552.db2.gz	PSSJUMRQAZHFJA-UZBSEBFBSA-N	-1	0	196.155	-2.096	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])C(O)[C@H](O)[C@@H](O)[C@H](O)CO	69488940	574416555	/nfs/dbraw/zinc/41/65/55/574416555.db2.gz	PSSJUMRQAZHFJA-FLRLBIABSA-N	-1	0	196.155	-2.096	1	0	endogenous,in-vitro	AAAFRM
O=C1O[C@@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]1O	85587985	574416668	/nfs/dbraw/zinc/41/66/68/574416668.db2.gz	YLKFQNUGXOLRNI-AJUVVLSISA-N	-1	0	192.123	-2.921	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])[C@@H]1OC(=O)[C@H](O)[C@H](O)[C@@H]1O	85587970	574416671	/nfs/dbraw/zinc/41/66/71/574416671.db2.gz	YLKFQNUGXOLRNI-GJPGBQJBSA-N	-1	0	192.123	-2.921	1	0	endogenous,in-vitro	AAAFRM
O=C1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]1O	85587981	574416672	/nfs/dbraw/zinc/41/66/72/574416672.db2.gz	YLKFQNUGXOLRNI-ZNIBRBMXSA-N	-1	0	192.123	-2.921	1	0	endogenous,in-vitro	AAAFRM
O=C1O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	85587975	574416674	/nfs/dbraw/zinc/41/66/74/574416674.db2.gz	YLKFQNUGXOLRNI-ORZLYADOSA-N	-1	0	192.123	-2.921	1	0	endogenous,in-vitro	AAAFRM
NC(=O)C[C@@H](N)C(=O)NCC(=O)[O-]	100386037	574417413	/nfs/dbraw/zinc/41/74/13/574417413.db2.gz	KBFDRAFIESOMHK-GSVOUGTGSA-N	-1	0	189.171	-1.780	1	0	endogenous,in-vitro	AAAFRM
NC(=O)C[C@H](N)C(=O)NCC(=O)[O-]	100386039	574417438	/nfs/dbraw/zinc/41/74/38/574417438.db2.gz	KBFDRAFIESOMHK-VKHMYHEASA-N	-1	0	189.171	-1.780	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])C(O)[C@H](O)[C@H](O)CO	100389672	574418475	/nfs/dbraw/zinc/41/84/75/574418475.db2.gz	NUDSHLFPTGOOHW-PWNYCUMCSA-N	-1	0	166.129	-1.456	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])C(O)[C@@H](O)[C@@H](O)CO	100389677	574418479	/nfs/dbraw/zinc/41/84/79/574418479.db2.gz	NUDSHLFPTGOOHW-HRFVKAFMSA-N	-1	0	166.129	-1.456	1	0	endogenous,in-vitro	AAAFRM
C[C@H](O)[C@H](O)[C@H](O)C(O)C(=O)[O-]	100389624	574418480	/nfs/dbraw/zinc/41/84/80/574418480.db2.gz	VEGHFCHTGUOESH-HZLVTQRSSA-N	-1	0	180.156	-1.068	1	0	endogenous,in-vitro	AAAFRM
C[C@@H](O)[C@H](O)[C@H](O)C(O)C(=O)[O-]	100389622	574418494	/nfs/dbraw/zinc/41/84/94/574418494.db2.gz	VEGHFCHTGUOESH-UZBSEBFBSA-N	-1	0	180.156	-1.068	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])C(O)[C@@H](O)[C@@H](O)[C@@H](O)CO	100389694	574418496	/nfs/dbraw/zinc/41/84/96/574418496.db2.gz	PSSJUMRQAZHFJA-HZLVTQRSSA-N	-1	0	196.155	-2.096	1	0	endogenous,in-vitro	AAAFRM
O=C([O-])C(O)[C@@H](O)[C@H](O)[C@@H](O)CO	100389689	574418498	/nfs/dbraw/zinc/41/84/98/574418498.db2.gz	PSSJUMRQAZHFJA-NUNKFHFFSA-N	-1	0	196.155	-2.096	1	0	endogenous,in-vitro	AAAFRM
O=C1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H]1O	202244429	574420050	/nfs/dbraw/zinc/42/00/50/574420050.db2.gz	BSPZKKBWTBYQOH-XZIMBLGRSA-N	-1	0	162.097	-2.282	1	0	endogenous,in-vitro	AAAFRM
O=C1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]1O	238720606	574420414	/nfs/dbraw/zinc/42/04/14/574420414.db2.gz	YLKFQNUGXOLRNI-LDHWTSMMSA-N	-1	0	192.123	-2.921	1	0	endogenous,in-vitro	AAAFRM
C/C=c1\[n-]c(=O)/c(=C/C)[nH]c1=O	28006113	166070013	/nfs/dbraw/zinc/07/00/13/166070013.db2.gz	VFMXJSVBSXKWJY-GLIMQPGKSA-N	-1	0	166.180	-1.336	1	0		AAAFRM
CNc1c(NCCC(=O)[O-])c(=O)c1=O	27525204	166072353	/nfs/dbraw/zinc/07/23/53/166072353.db2.gz	PITJYODQSVNXOF-OZDSWYPASA-N	-1	0	198.178	-1.121	1	0		AAAFRM
NC(=O)/C=C/C(=O)NCCC(=O)[O-]	27898197	169146893	/nfs/dbraw/zinc/14/68/93/169146893.db2.gz	DCQFXANSEFGKHS-OWOJBTEDSA-N	-1	0	186.167	-1.381	1	0		AAAFRM
[NH3+][C@@H](C(=O)[O-])[C@@H]1[C@H](O)[C@H]1C(=O)[O-]	27524408	169241484	/nfs/dbraw/zinc/24/14/84/169241484.db2.gz	LGSORWLWDBCUMM-XHGCLVTGSA-N	-1	0	175.140	-1.910	1	0		AAAFRM
[NH3+][C@@H](CC(=O)[O-])[C@@H](O)[C@@H](O)C(=O)[O-]	28771205	169242801	/nfs/dbraw/zinc/24/28/01/169242801.db2.gz	GMFTYGDOHNHTPL-PGIPBFRLSA-N	-1	0	193.155	-2.405	1	0		AAAFRM
[NH3+][C@@H](CC(=O)[O-])[C@H](O)[C@@H](O)C(=O)[O-]	28771209	169243779	/nfs/dbraw/zinc/24/37/79/169243779.db2.gz	GMFTYGDOHNHTPL-MDZRLIFHSA-N	-1	0	193.155	-2.405	1	0		AAAFRM
[NH3+][C@H](C[C@H]1OC(=O)[N-]C1=O)C(=O)[O-]	27421517	169267730	/nfs/dbraw/zinc/26/77/30/169267730.db2.gz	DMPPIGQPTQDXLW-PWNYCUMCSA-N	-1	0	188.139	-1.577	1	0		AAAFRM
Nc1cc(=O)nc2cn[n-]n12	104152293	169285078	/nfs/dbraw/zinc/28/50/78/169285078.db2.gz	YQXUSXXXDWIXMT-UHFFFAOYSA-N	-1	0	151.129	-1.000	3	0		AAAFRM
O=C([O-])C1=C[C@@H](O)[C@H](O)[C@H](O)O1	6760889	169336050	/nfs/dbraw/zinc/33/60/50/169336050.db2.gz	IAKKJSVSFCTLRY-CJPQEGFPSA-N	-1	0	176.124	-1.975	1	0	in-vivo	AAAFRM
O=C([O-])C1=C[C@@H](O)[C@H](O)[C@@H](O)O1	6760887	169336156	/nfs/dbraw/zinc/33/61/56/169336156.db2.gz	IAKKJSVSFCTLRY-OJIOTJFOSA-N	-1	0	176.124	-1.975	1	0	in-vivo	AAAFRM
O=C([O-])[C@@H]1C[C@H](O)[C@@H](O)[C@H](O)O1	5850963	169350109	/nfs/dbraw/zinc/35/01/09/169350109.db2.gz	OGDYCNQXUUBOMI-RFPGKLGKSA-N	-1	0	178.140	-2.100	1	0	in-vivo	AAAFRM
O=C([O-])[C@H](O)C(=O)[C@H](O)[C@H](O)CO	9970328	169350649	/nfs/dbraw/zinc/35/06/49/169350649.db2.gz	WTAHRPBPWHCMHW-PAKKCRSFSA-N	-1	0	194.139	-3.285	1	0	in-vitro	AAAFRM
O=C1C[C@@](O)(C(=O)[O-])C[C@H](O)[C@H]1O	12503980	169382078	/nfs/dbraw/zinc/38/20/78/169382078.db2.gz	WVMWZWGZRAXUBK-JLEYCGRDSA-N	-1	0	190.151	-2.113	1	0	in-vivo	AAAFRM
O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@H]1O	12503979	169382410	/nfs/dbraw/zinc/38/24/10/169382410.db2.gz	WVMWZWGZRAXUBK-HGWBJXFBSA-N	-1	0	190.151	-2.113	1	0		AAAFRM
O=C1[N-]S(=O)(=O)Nc2[nH]ncc21	169318346	169388737	/nfs/dbraw/zinc/38/87/37/169388737.db2.gz	IFGNOEATALTGPF-UHFFFAOYSA-N	-1	0	188.168	-1.190	1	0		AAAFRM
O=CN(O)COC[P@@](=O)([O-])O	29057595	169397522	/nfs/dbraw/zinc/39/75/22/169397522.db2.gz	TVTCAFQKRUWBFZ-UHFFFAOYSA-N	-1	0	185.072	-1.057	1	0		AAAFRM
O=C([O-])[C@@]1(O)C=C[C@H](O)[C@@H](O)C1	6361531	171019667	/nfs/dbraw/zinc/01/96/67/171019667.db2.gz	VTEDVYGIJPLVFF-KZLJYQGOSA-N	-1	0	174.152	-1.516	1	0	in-vivo	AAAFRM
O=C([O-])[C@@]1(O)C=C(F)[C@H](O)[C@@H](O)C1	12502604	171025395	/nfs/dbraw/zinc/02/53/95/171025395.db2.gz	DGZQZSSRYAJDAX-KZLJYQGOSA-N	-1	0	192.142	-1.219	1	0	in-vivo	AAAFRM
NC(=O)[C@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	33831449	290727229	/nfs/dbraw/zinc/72/72/29/290727229.db2.gz	IWLNMFOBCLVBRQ-HRFVKAFMSA-N	-1	0	190.155	-2.026	1	0	biogenic,in-vitro	AAAFRM
NC(=O)[C@@H](C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	33831450	290727231	/nfs/dbraw/zinc/72/72/31/290727231.db2.gz	IWLNMFOBCLVBRQ-GBXIJSLDSA-N	-1	0	190.155	-2.026	1	0	biogenic,in-vitro	AAAFRM
O=C([O-])N[C@H]1NC(=O)NC1=O	15121709	290727234	/nfs/dbraw/zinc/72/72/34/290727234.db2.gz	ZVPZUQFSFYTXRC-PVQJCKRUSA-N	-1	0	159.101	-1.581	1	0	biogenic,in-vitro	AAAFRM
O=C([O-])C1=C[C@@H](O)[C@H](O)C(=O)C1	5834417	290727236	/nfs/dbraw/zinc/72/72/36/290727236.db2.gz	XNEFHYFPRJBTJF-XINAWCOVSA-N	-1	0	172.136	-1.308	1	0	biogenic,in-vitro	AAAFRM
O=C([O-])CC(=O)[C@H](O)[C@@H](O)CO	1529794	560181075	/nfs/dbraw/zinc/18/10/75/560181075.db2.gz	CNLFCQPCBQQMHK-NJGYIYPDSA-N	-1	0	178.140	-2.256	1	0	in-vitro,metabolite	AAAFRM
O=C([O-])CC(=O)[C@@H](O)[C@@H](O)CO	1529792	560181083	/nfs/dbraw/zinc/18/10/83/560181083.db2.gz	CNLFCQPCBQQMHK-UJURSFKZSA-N	-1	0	178.140	-2.256	1	0	in-vitro,metabolite	AAAFRM
O=C([O-])CC(=O)[C@@H](O)[C@H](O)CO	1529793	560181104	/nfs/dbraw/zinc/18/11/04/560181104.db2.gz	CNLFCQPCBQQMHK-INEUFUBQSA-N	-1	0	178.140	-2.256	1	0	in-vitro,metabolite	AAAFRM
[NH2+]=C[C@@H](O)[C@H](O)COP(=O)([O-])[O-]	1532497	560181894	/nfs/dbraw/zinc/18/18/94/560181894.db2.gz	PXPUXFCEGUOIKX-QWWZWVQMSA-N	-1	0	199.099	-1.533	1	0	in-vitro	AAAFRM
[NH2+]=C[C@@H](O)[C@@H](O)COP(=O)([O-])[O-]	4102414	560196934	/nfs/dbraw/zinc/19/69/34/560196934.db2.gz	PXPUXFCEGUOIKX-DMTCNVIQSA-N	-1	0	199.099	-1.533	1	0	in-vitro	AAAFRM
N[C@@H]1CC(=O)N(CC(=O)[O-])C1=O	6293272	560205504	/nfs/dbraw/zinc/20/55/04/560205504.db2.gz	DXYLVSIXCGPUHP-GSVOUGTGSA-N	-1	0	172.140	-1.843	1	0	in-vitro	AAAFRM
[NH3+][C@@H](Cn1ccc(=O)c(O)c1)C(=O)[O-]	6524704	560206074	/nfs/dbraw/zinc/20/60/74/560206074.db2.gz	PWDJFVLCTVHYOX-YFKPBYRVSA-O	-1	0	199.186	-1.203	1	0	in-vitro	AAAFRM
O=P([O-])([O-])OC[C@H]1[NH2+]CC[C@@H]1O	6613563	560206254	/nfs/dbraw/zinc/20/62/54/560206254.db2.gz	MEWWGEMXBXQSAB-UHNVWZDZSA-N	-1	0	197.127	-1.182	1	0	in-vitro	AAAFRM
[NH2+]=C[C@H](O)[C@@H](O)COP(=O)([O-])[O-]	8552239	560209440	/nfs/dbraw/zinc/20/94/40/560209440.db2.gz	PXPUXFCEGUOIKX-IMJSIDKUSA-N	-1	0	199.099	-1.533	1	0	in-vitro	AAAFRM