smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N[C@H](CCC(=O)[O-])C(=O)OP(=O)([O-])[O-]	ZINC000001529735	560181048	/nfs/dbraw/zinc/18/10/48/560181048.db2.gz	YHMNHCAJNORJNE-GSVOUGTGSA-N	-3	1	227.109	-1.186	10	0	in-vitro	BAAEML
N[C@@H](CCC(=O)[O-])C(=O)OP(=O)([O-])[O-]	ZINC000001530272	560181290	/nfs/dbraw/zinc/18/12/90/560181290.db2.gz	YHMNHCAJNORJNE-VKHMYHEASA-N	-3	1	227.109	-1.186	10	0	in-vitro	BAAEML
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000002522601	342782422	/nfs/dbraw/zinc/78/24/22/342782422.db2.gz	IOWJRKAVLALBQB-IWGUZYHVSA-N	-2	1	234.208	-2.261	10	0	endogenous,in-man	BAAEML
C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002561113	342786489	/nfs/dbraw/zinc/78/64/89/342786489.db2.gz	BECPPKYKPSRKCP-ZDLURKLDSA-N	-2	1	248.235	-1.871	10	0	endogenous,in-man	BAAEML
O=P([O-])([O-])OC[C@@H](O)[C@@H](O)c1cnc[nH]1	ZINC000003869788	571684287	/nfs/dbraw/zinc/68/42/87/571684287.db2.gz	HFYBTHCYPKEDQQ-RITPCOANSA-N	-2	1	238.136	-1.087	10	0	endogenous,in-man	BAAEML
O=P([O-])([O-])OC[C@H](O)[C@@H](O)c1cnc[nH]1	ZINC000003869790	560190487	/nfs/dbraw/zinc/19/04/87/560190487.db2.gz	HFYBTHCYPKEDQQ-WDSKDSINSA-N	-2	1	238.136	-1.087	10	0	in-vitro	BAAEML
[NH3+][C@H](C(=O)[O-])C(=O)COP(=O)([O-])[O-]	ZINC000004097378	560194612	/nfs/dbraw/zinc/19/46/12/560194612.db2.gz	LMKSRFWSQAKTOE-VKHMYHEASA-N	-2	1	213.082	-1.923	10	0	in-vitro,metabolite	BAAEML
NC(=O)CC[C@@H](NC[P@](=O)([O-])O)C(=O)[O-]	ZINC000005112887	181228000	/nfs/dbraw/zinc/22/80/00/181228000.db2.gz	OMVGONALVUVEAG-SCSAIBSYSA-N	-2	1	240.152	-1.570	10	0		BAAEML
C[C@H](O)[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000005273930	177013403	/nfs/dbraw/zinc/01/34/03/177013403.db2.gz	IOWJRKAVLALBQB-FKZODXBYSA-N	-2	1	234.208	-2.261	10	0	endogenous,in-man	BAAEML
C[C@H](O)[C@@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000005273931	177006550	/nfs/dbraw/zinc/00/65/50/177006550.db2.gz	IOWJRKAVLALBQB-RVJQKOHUSA-N	-2	1	234.208	-2.261	10	0	endogenous,in-man	BAAEML
O=P([O-])([O-])OC[C@@H](O)[C@@H](O)c1cnc[nH]1	ZINC000006691780	385133462	/nfs/dbraw/zinc/13/34/62/385133462.db2.gz	SIVIZMCKQNFBMT-JKUQZMGJSA-N	-2	1	238.136	-1.701	10	0	in-vitro	BAAEML
O=P([O-])([O-])OC[C@@H](O)[C@H](O)c1cnc[nH]1	ZINC000006691781	384162975	/nfs/dbraw/zinc/16/29/75/384162975.db2.gz	SIVIZMCKQNFBMT-KVQBGUIXSA-N	-2	1	238.136	-1.701	10	0	in-vitro	BAAEML
O=P([O-])([O-])OC[C@@H](O)[C@@H](O)c1cnc[nH]1	ZINC000006691782	385134887	/nfs/dbraw/zinc/13/48/87/385134887.db2.gz	SIVIZMCKQNFBMT-PBXRRBTRSA-N	-2	1	238.136	-1.701	10	0	in-vitro	BAAEML
O=P([O-])([O-])OC[C@@H](O)[C@H](O)c1cnc[nH]1	ZINC000006691783	384162886	/nfs/dbraw/zinc/16/28/86/384162886.db2.gz	SIVIZMCKQNFBMT-HSUXUTPPSA-N	-2	1	238.136	-1.701	10	0	in-vitro	BAAEML
Nc1nc2c(c(=O)[n-]1)N=C(C(=O)[O-])CN2	ZINC000014419835	385221174	/nfs/dbraw/zinc/22/11/74/385221174.db2.gz	IEFMEURWCRZZJQ-UHFFFAOYSA-N	-2	1	209.165	-1.065	10	0		BAAEML
NC(=O)N[C@@H](C[P@](=O)([O-])O)C(=O)[O-]	ZINC000026393660	181261032	/nfs/dbraw/zinc/26/10/32/181261032.db2.gz	IGSUMCCRHYRNTH-REOHCLBHSA-N	-2	1	212.098	-1.714	10	0		BAAEML
NC(=O)N[C@H](C[P@](=O)([O-])O)C(=O)[O-]	ZINC000026393664	181261984	/nfs/dbraw/zinc/26/19/84/181261984.db2.gz	IGSUMCCRHYRNTH-UWTATZPHSA-N	-3	1	212.098	-1.714	10	0		BAAEML
C[C@H](C(=O)C[P@](=O)([O-])O)[C@@H]([NH3+])C(=O)[O-]	ZINC000026578382	188180318	/nfs/dbraw/zinc/18/03/18/188180318.db2.gz	FMBLMNGZGBZHDV-NQXXGFSBSA-N	-2	1	225.137	-1.219	10	0		BAAEML
N[C@H](CO)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000028631770	571741350	/nfs/dbraw/zinc/74/13/50/571741350.db2.gz	VBKBDLMWICBSCY-DMTCNVIQSA-N	-2	1	220.181	-2.650	10	0	endogenous,in-man	BAAEML
N[C@@H](CO)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000028631772	571741432	/nfs/dbraw/zinc/74/14/32/571741432.db2.gz	VBKBDLMWICBSCY-IUYQGCFVSA-N	-2	1	220.181	-2.650	10	0	endogenous,in-man	BAAEML
N[C@H](CO)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000028631776	571741356	/nfs/dbraw/zinc/74/13/56/571741356.db2.gz	VBKBDLMWICBSCY-QWWZWVQMSA-N	-2	1	220.181	-2.650	10	0	endogenous,in-man	BAAEML
NC(=O)CCN(CC(=O)[O-])CC(=O)[O-]	ZINC000033790946	181223273	/nfs/dbraw/zinc/22/32/73/181223273.db2.gz	ALIOIMRELZMHLE-UHFFFAOYSA-N	-2	1	204.182	-1.667	10	0		BAAEML
O=C([O-])C[C@@H](C(=O)[O-])N(CCO)CCO	ZINC000036373289	350173292	/nfs/dbraw/zinc/17/32/92/350173292.db2.gz	JVHKNPYETGTKDJ-LURJTMIESA-N	-2	1	221.209	-1.799	10	0		BAAEML
O=C([O-])[C@H](CO)NC(=O)c1ncccc1[O-]	ZINC000037760193	182285284	/nfs/dbraw/zinc/28/52/84/182285284.db2.gz	KKWOTWZXPVEKPQ-YFKPBYRVSA-N	-2	1	226.188	-1.038	10	0		BAAEML
O=C([O-])[C@@H](CO)NC(=O)c1ncccc1[O-]	ZINC000037760194	182323726	/nfs/dbraw/zinc/32/37/26/182323726.db2.gz	KKWOTWZXPVEKPQ-RXMQYKEDSA-N	-2	1	226.188	-1.038	10	0		BAAEML
CN(C(N)=[NH2+])[C@@H](C(=O)[O-])P(=O)([O-])[O-]	ZINC000038609343	172291576	/nfs/dbraw/zinc/29/15/76/172291576.db2.gz	CFPWPNDPUSLDPF-UWTATZPHSA-N	-2	1	211.114	-1.600	10	0		BAAEML
CN(C(N)=[NH2+])[C@H](C(=O)[O-])P(=O)([O-])[O-]	ZINC000038609346	172291689	/nfs/dbraw/zinc/29/16/89/172291689.db2.gz	CFPWPNDPUSLDPF-REOHCLBHSA-N	-2	1	211.114	-1.600	10	0		BAAEML
CN1[C@@H](C(=O)[O-])CC(O)C[C@@H]1C(=O)[O-]	ZINC000039105187	173205297	/nfs/dbraw/zinc/20/52/97/173205297.db2.gz	RVMZHNCTRMMUOX-PHDIDXHHSA-N	-2	1	203.194	-1.021	10	0		BAAEML
CN1[C@H](C(=O)[O-])CC(O)C[C@H]1C(=O)[O-]	ZINC000039105188	173205177	/nfs/dbraw/zinc/20/51/77/173205177.db2.gz	RVMZHNCTRMMUOX-WDSKDSINSA-N	-2	1	203.194	-1.021	10	0		BAAEML
Nc1nc2c(c(=O)[n-]1)N=C(C(=O)[O-])CO2	ZINC000039247854	346874795	/nfs/dbraw/zinc/87/47/95/346874795.db2.gz	NKZSHUSCXICZLP-UHFFFAOYSA-N	-2	1	210.149	-1.098	10	0		BAAEML
NCC(=O)NCC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000039816754	181351415	/nfs/dbraw/zinc/35/14/15/181351415.db2.gz	UFPXDFOYHVEIPI-BYPYZUCNSA-N	-2	1	247.207	-2.895	10	0		BAAEML
C[C@H](O)[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000040439720	571762126	/nfs/dbraw/zinc/76/21/26/571762126.db2.gz	BECPPKYKPSRKCP-VPLCAKHXSA-N	-2	1	248.235	-1.871	10	0	endogenous,in-man	BAAEML
C[C@H](O)[C@@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000050027628	571768337	/nfs/dbraw/zinc/76/83/37/571768337.db2.gz	BECPPKYKPSRKCP-KZLJYQGOSA-N	-2	1	248.235	-1.871	10	0	endogenous,in-man	BAAEML
C[C@H](O)[C@@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000050027655	574415068	/nfs/dbraw/zinc/41/50/68/574415068.db2.gz	BECPPKYKPSRKCP-HBPOCXIASA-N	-2	1	248.235	-1.871	10	0	endogenous,in-vitro	BAAEML
C[C@H](O)[C@@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000050027657	574415074	/nfs/dbraw/zinc/41/50/74/574415074.db2.gz	IOWJRKAVLALBQB-MRKVFDINSA-N	-2	1	234.208	-2.261	10	0	endogenous,in-vitro	BAAEML
O=C([O-])[C@@H](NC(=O)NCc1nn[n-]n1)C1CC1	ZINC000054525627	182275563	/nfs/dbraw/zinc/27/55/63/182275563.db2.gz	OZNCCLPIFUOBSX-LURJTMIESA-N	-2	1	240.223	-1.138	10	0		BAAEML
O=C([O-])[C@H](NC(=O)NCc1nn[n-]n1)C1CC1	ZINC000054525628	182276013	/nfs/dbraw/zinc/27/60/13/182276013.db2.gz	OZNCCLPIFUOBSX-ZCFIWIBFSA-N	-2	1	240.223	-1.138	10	0		BAAEML
C[C@H](O)[C@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000069486001	574415592	/nfs/dbraw/zinc/41/55/92/574415592.db2.gz	IOWJRKAVLALBQB-RPDRRWSUSA-N	-2	1	234.208	-2.261	10	0	endogenous,in-vitro	BAAEML
C[C@H](O)[C@H](N)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000069486015	574415580	/nfs/dbraw/zinc/41/55/80/574415580.db2.gz	BECPPKYKPSRKCP-BFHQHQDPSA-N	-2	1	248.235	-1.871	10	0	endogenous,in-vitro	BAAEML
CC1(CC(=O)[O-])C(=O)[N-]C(=O)NC1=O	ZINC000083254182	168017379	/nfs/dbraw/zinc/01/73/79/168017379.db2.gz	XFSUOPKMIDVGOE-UHFFFAOYSA-N	-2	1	200.150	-1.167	10	0		BAAEML
O=P([O-])([O-])OC[C@H](O)[C@H](O)c1cnc[nH]1	ZINC000101253053	368338902	/nfs/dbraw/zinc/33/89/02/368338902.db2.gz	SIVIZMCKQNFBMT-NGJCXOISSA-N	-2	1	238.136	-1.701	10	0		BAAEML
O=P([O-])([O-])OC[C@H](O)[C@@H](O)c1cnc[nH]1	ZINC000101253057	368338516	/nfs/dbraw/zinc/33/85/16/368338516.db2.gz	SIVIZMCKQNFBMT-SRQIZXRXSA-N	-2	1	238.136	-1.701	10	0		BAAEML
NCC(=O)NCC(=O)N(CC(=O)[O-])CC(=O)[O-]	ZINC000104331195	181350676	/nfs/dbraw/zinc/35/06/76/181350676.db2.gz	OKEMBVIVYPIPPY-UHFFFAOYSA-N	-2	1	247.207	-2.941	10	0		BAAEML
[NH3+][C@@H](C[C@@H](O)[P@](=O)([O-])O)P(=O)([O-])[O-]	ZINC000116278088	368343086	/nfs/dbraw/zinc/34/30/86/368343086.db2.gz	BMTXDXRSICZIMK-GBXIJSLDSA-N	-2	1	235.069	-1.665	10	0		BAAEML
[NH3+][C@H](C[C@@H](O)[P@](=O)([O-])O)P(=O)([O-])[O-]	ZINC000116278091	368343690	/nfs/dbraw/zinc/34/36/90/368343690.db2.gz	BMTXDXRSICZIMK-HRFVKAFMSA-N	-2	1	235.069	-1.665	10	0		BAAEML
[NH3+][C@@H](C[C@H](O)[P@](=O)([O-])O)P(=O)([O-])[O-]	ZINC000116278093	368343655	/nfs/dbraw/zinc/34/36/55/368343655.db2.gz	BMTXDXRSICZIMK-PWNYCUMCSA-N	-2	1	235.069	-1.665	10	0		BAAEML
[NH3+][C@H](C[C@H](O)[P@](=O)([O-])O)P(=O)([O-])[O-]	ZINC000116278094	368342655	/nfs/dbraw/zinc/34/26/55/368342655.db2.gz	BMTXDXRSICZIMK-STHAYSLISA-N	-2	1	235.069	-1.665	10	0		BAAEML
N[C@@H](CC(=O)[O-])C(=O)OC(C(=O)[O-])C(=O)[O-]	ZINC000117717219	368345181	/nfs/dbraw/zinc/34/51/81/368345181.db2.gz	HDSUYALFVMWVSR-REOHCLBHSA-N	-3	1	235.148	-2.131	10	0		BAAEML
Cc1nnc([N-]S(=O)(=O)CC(=O)[O-])[nH]1	ZINC000127132669	343241452	/nfs/dbraw/zinc/24/14/52/343241452.db2.gz	FPAINAXQLXYTQZ-UHFFFAOYSA-N	-2	1	220.210	-1.061	10	0		BAAEML
Cc1nc([N-]S(=O)(=O)CC(=O)[O-])n[nH]1	ZINC000127132669	343241450	/nfs/dbraw/zinc/24/14/50/343241450.db2.gz	FPAINAXQLXYTQZ-UHFFFAOYSA-N	-2	1	220.210	-1.061	10	0		BAAEML
O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]O	ZINC000133130108	371993003	/nfs/dbraw/zinc/99/30/03/371993003.db2.gz	FZKDCRJCCKJJIX-UHFFFAOYSA-N	-2	1	207.167	-1.225	10	0		BAAEML
Cn1c(=O)[nH]c(=O)c2[n-]c(=O)c(C(=O)[O-])nc21	ZINC000139748303	344442786	/nfs/dbraw/zinc/44/27/86/344442786.db2.gz	MFXMXJCPLDCVTQ-UHFFFAOYSA-N	-2	1	238.159	-1.992	10	0		BAAEML
Cn1c(=O)c(C(=O)[O-])nc2c(=O)[n-]c(=O)[nH]c21	ZINC000139750260	344442643	/nfs/dbraw/zinc/44/26/43/344442643.db2.gz	CMUFGMAEJUASSR-UHFFFAOYSA-N	-2	1	238.159	-1.992	10	0		BAAEML
O=P([O-])([O-])OC[C@H](O)[C@@H](O)c1cnc[nH]1	ZINC000238689550	386522339	/nfs/dbraw/zinc/52/23/39/386522339.db2.gz	SIVIZMCKQNFBMT-ZLUOBGJFSA-N	-2	1	238.136	-1.701	10	0		BAAEML
O=P([O-])([O-])OC[C@H](O)[C@H](O)c1cnc[nH]1	ZINC000238689576	386523942	/nfs/dbraw/zinc/52/39/42/386523942.db2.gz	SIVIZMCKQNFBMT-HCWXCVPCSA-N	-2	1	238.136	-1.701	10	0		BAAEML
Nc1nc[n-]c(=O)c1OS(=O)(=O)[O-]	ZINC000238703781	361364149	/nfs/dbraw/zinc/36/41/49/361364149.db2.gz	BTZLXYUAMGRDBI-UHFFFAOYSA-N	-2	1	207.167	-1.054	10	0		BAAEML
CN1[C@@H](C(=O)[O-])C[C@H](O)C[C@H]1C(=O)[O-]	ZINC000256000349	173204725	/nfs/dbraw/zinc/20/47/25/173204725.db2.gz	RVMZHNCTRMMUOX-FPFOFBBKSA-N	-2	1	203.194	-1.021	10	0		BAAEML