smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(F)nc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000001555157	483347310	/nfs/dbraw/zinc/34/73/10/483347310.db2.gz	GIUYCYHIANZCFB-HJGQOHIQSA-N	-2	0	365.214	-1.724	10	0		FAAERL
Nc1c(=O)[nH]c(=O)[nH]c1NC[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000003869495	574412071	/nfs/dbraw/zinc/41/20/71/574412071.db2.gz	RQRINYISXYAZKL-RPDRRWSUSA-N	-2	0	356.228	-3.751	10	0	endogenous,in-man	FAAERL
Nc1c(=O)[nH]c(=O)[nH]c1N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000004095611	560193476	/nfs/dbraw/zinc/19/34/76/560193476.db2.gz	LZEXYCAGPMYXLX-UMMCILCDSA-N	-2	0	354.212	-3.387	10	0	in-vitro,metabolite	FAAERL
NC(NCCO[P@@](=O)([O-])OC[C@@H]([NH3+])C(=O)[O-])=[NH+]P(=O)([O-])[O-]	ZINC000004095944	560193722	/nfs/dbraw/zinc/19/37/22/560193722.db2.gz	QOYUHKALUMVCHB-SCSAIBSYSA-N	-2	0	350.161	-2.261	10	0	in-vitro	FAAERL
O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c2nc[nH]c3=S)[C@H](O)[C@@H]1O	ZINC000004096488	482532271	/nfs/dbraw/zinc/53/22/71/482532271.db2.gz	ZKRFOXLVOKTUTA-KQYNXXCUSA-N	-2	0	364.276	-1.157	10	0	world	FAAERL
O=C([O-])C1=C[C@H](O)[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2C(=O)[O-])O1	ZINC000004096529	560194148	/nfs/dbraw/zinc/19/41/48/560194148.db2.gz	LLVVMXFNKAHVEZ-JDRPKTLISA-N	-2	0	352.248	-4.058	10	0	in-vitro	FAAERL
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c1NC=O	ZINC000004096530	204120293	/nfs/dbraw/zinc/12/02/93/204120293.db2.gz	ABCOOORLYAOBOZ-KQYNXXCUSA-N	-2	0	366.223	-2.721	10	0	endogenous,in-man	FAAERL
O=C([O-])C1=C[C@H](O)[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2C(=O)[O-])O1	ZINC000004096535	560194203	/nfs/dbraw/zinc/19/42/03/560194203.db2.gz	LLVVMXFNKAHVEZ-KMBKDFKYSA-N	-2	0	352.248	-4.058	10	0	in-vitro	FAAERL
O=P([O-])([O-])OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000004097048	560194341	/nfs/dbraw/zinc/19/43/41/560194341.db2.gz	FBHYCDOVYMVLEN-RMPHRYRLSA-N	-2	0	352.232	-1.312	10	0	in-vitro,metabolite	FAAERL
O=P([O-])([O-])OC[C@H]1O[C@@H](Oc2ccccc2CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000004097049	560194377	/nfs/dbraw/zinc/19/43/77/560194377.db2.gz	FSJKOMDYZYBBLV-UJPOAAIJSA-N	-2	0	366.259	-1.525	10	0	in-vitro,metabolite	FAAERL
[NH2+]=c1ccn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1C(=O)[O-]	ZINC000004097585	560194775	/nfs/dbraw/zinc/19/47/75/560194775.db2.gz	LLSDPYFONVWVGW-ZYUZMQFOSA-N	-2	0	350.220	-1.606	10	0	in-vitro	FAAERL
O=P([O-])([O-])OC[C@@H](O)[C@H]1O[C@@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004099126	560196426	/nfs/dbraw/zinc/19/64/26/560196426.db2.gz	LMTGTTLGDUACSJ-QTNLNCNHSA-N	-4	0	370.140	-3.627	10	0	in-vitro	FAAERL
O=P([O-])([O-])OC[C@@H](O)[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000004099127	560196446	/nfs/dbraw/zinc/19/64/46/560196446.db2.gz	LMTGTTLGDUACSJ-ZUHYCWGWSA-N	-4	0	370.140	-3.627	10	0	in-vitro	FAAERL
O=P([O-])([O-])OC[C@@H]1O[C@@H](n2cnc3c4nccn4cnc32)[C@H](O)[C@@H]1O	ZINC000004533498	204143761	/nfs/dbraw/zinc/14/37/61/204143761.db2.gz	IRLXSDZTLYOBQH-YLJFRXORSA-N	-2	0	371.246	-1.193	10	0		FAAERL
O=P([O-])([O-])OC[C@@H]1O[C@H](n2cnc3c4nccn4cnc32)[C@@H](O)[C@@H]1O	ZINC000004533499	207026823	/nfs/dbraw/zinc/02/68/23/207026823.db2.gz	IRLXSDZTLYOBQH-CIPNSKCISA-N	-2	0	371.246	-1.193	10	0		FAAERL
[NH3+][C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004533843	482532634	/nfs/dbraw/zinc/53/26/34/482532634.db2.gz	VPSHHQXIWLGVDD-ZLUOBGJFSA-N	-3	0	363.279	-3.208	10	0		FAAERL
NC(NCCO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-])=[NH+]P(=O)([O-])[O-]	ZINC000004655043	560199527	/nfs/dbraw/zinc/19/95/27/560199527.db2.gz	QOYUHKALUMVCHB-BYPYZUCNSA-N	-2	0	350.161	-2.261	10	0	in-vitro	FAAERL
COc1cc(CCC(=O)[O-])ccc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000005639637	207110570	/nfs/dbraw/zinc/11/05/70/207110570.db2.gz	KYERCTIKYSSKPA-JHZZJYKESA-N	-2	0	372.326	-1.017	10	0	endogenous,in-man	FAAERL
Nc1nc(=O)c(N)c(N[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)[nH]1	ZINC000008217107	560207166	/nfs/dbraw/zinc/20/71/66/560207166.db2.gz	OCLCLRXKNJCOJD-UMMCILCDSA-N	-2	0	353.228	-2.686	10	0	in-vitro,metabolite	FAAERL
O=P([O-])([O-])OP(=O)([O-])O[P@](=O)([O-])OC[C@H]1O[C@@H](O)C[C@@H]1O	ZINC000008437137	560209109	/nfs/dbraw/zinc/20/91/09/560209109.db2.gz	VGYGUKCLUFVVQO-VPENINKCSA-N	-4	0	374.068	-1.202	10	0	in-vitro	FAAERL
Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]1	ZINC000012501484	574413063	/nfs/dbraw/zinc/41/30/63/574413063.db2.gz	AQIVLFLYHYFRKU-VPENINKCSA-N	-2	0	363.223	-2.247	10	0	endogenous,in-man	FAAERL
CO[C@@H]1[C@H](O)[C@@H](COP(=O)([O-])[O-])O[C@H]1n1cnc2c1ncnc2N	ZINC000013522930	220071143	/nfs/dbraw/zinc/07/11/43/220071143.db2.gz	TVGFEBXIZUYVFR-IOSLPCCCSA-N	-2	0	361.251	-1.209	10	0	in-vitro	FAAERL
O=C([O-])[C@@](O)(COP(=O)([O-])[O-])[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000013525601	560218692	/nfs/dbraw/zinc/21/86/92/560218692.db2.gz	ITHCSGCUQDMYAI-ZMIZWQJLSA-N	-5	0	356.113	-3.258	10	0	in-vitro	FAAERL
Nc1ncnc2c1ncn2O[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000013543718	211039587	/nfs/dbraw/zinc/03/95/87/211039587.db2.gz	COMSYKXAIDHVRH-KMPDEGCQSA-N	-2	0	363.223	-2.607	10	0	in-man	FAAERL
Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@H]2SC1	ZINC000016027482	210234474	/nfs/dbraw/zinc/23/44/74/210234474.db2.gz	YTUNICCSPPTMJY-XUOSJQGZSA-N	-2	0	371.400	-1.446	10	0		FAAERL
O=c1[nH]c2c(ncn2[C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000020233092	211273513	/nfs/dbraw/zinc/27/35/13/211273513.db2.gz	DCTLYFZHFGENCW-HAVMAKPUSA-N	-2	0	364.207	-2.446	10	0	in-vitro	FAAERL
CC(C)C[C@H](NC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-]	ZINC000027767142	210242861	/nfs/dbraw/zinc/24/28/61/210242861.db2.gz	UGXVKHRDGLYFKR-CIUDSAMLSA-N	-2	0	360.367	-2.236	10	0		FAAERL
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2C[C@](CC(=O)[O-])(C(=O)[O-])O[C@H]2[C@H]1O	ZINC000028229398	210243388	/nfs/dbraw/zinc/24/33/88/210243388.db2.gz	JSIJXGJOXVPSCW-ADDRTEIISA-N	-2	0	365.302	-1.246	10	0		FAAERL
Nc1ncc([C@@H]2O[C@H](CO[P@](=O)([O-])CC(=O)[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000033495120	208093970	/nfs/dbraw/zinc/09/39/70/208093970.db2.gz	ZOSCVGGQCLOVAV-YYNOVJQHSA-N	-2	0	365.235	-2.200	10	0		FAAERL
[NH3+][C@@H](COP(=O)([O-])[O-])C(=O)N[C@@H](COP(=O)([O-])[O-])C(=O)[O-]	ZINC000034173456	482714016	/nfs/dbraw/zinc/71/40/16/482714016.db2.gz	PNAYBQVLHUSEEO-IMJSIDKUSA-N	-4	0	352.129	-2.898	10	0	in-vitro	FAAERL
Nc1c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])ncn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000039929177	211709845	/nfs/dbraw/zinc/70/98/45/211709845.db2.gz	XNKLTOHYNRQCLJ-ZZZDFHIKSA-N	-2	0	374.306	-3.266	10	0	in-vitro	FAAERL
O=C([O-])/C=C/c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	ZINC000077285163	205584074	/nfs/dbraw/zinc/58/40/74/205584074.db2.gz	LTGOIJNQWZWJRF-ZYZFHZPYSA-N	-2	0	356.283	-1.239	10	0	endogenous,in-man	FAAERL
O=C([O-])CCc1ccc(O)c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077291524	210068902	/nfs/dbraw/zinc/06/89/02/210068902.db2.gz	AELQNMHOLDHBFA-DKBOKBLXSA-N	-2	0	358.299	-1.320	10	0	endogenous,in-man	FAAERL
COc1ccc(CCC(=O)[O-])cc1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077291740	206681657	/nfs/dbraw/zinc/68/16/57/206681657.db2.gz	OSJGZCUHTGTJHT-JHZZJYKESA-N	-2	0	372.326	-1.017	10	0	in-vitro	FAAERL
O=C([O-])CCc1cc(O)cc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077291972	571206486	/nfs/dbraw/zinc/20/64/86/571206486.db2.gz	IITQLVPAMWYCDQ-DKBOKBLXSA-N	-2	0	358.299	-1.320	10	0	in-vitro	FAAERL
Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1CO	ZINC000098208520	482755874	/nfs/dbraw/zinc/75/58/74/482755874.db2.gz	KPUOHXMVCZBWQC-JXOAFFINSA-N	-2	0	353.224	-2.954	10	0	in-vitro	FAAERL
O=C([O-])CNc1nc(N(CC(=O)[O-])CC(=O)[O-])nc(NCC(=O)[O-])[nH+]1	ZINC000117383251	482549357	/nfs/dbraw/zinc/54/93/57/482549357.db2.gz	AHFNSTUXFRYWDV-UHFFFAOYSA-N	-3	0	358.267	-2.160	10	0		FAAERL
O=C([O-])CN1C(=O)[C@H]2[C@@H](C1=O)C1C=CC2[C@H]2C(=O)N(CC(=O)[O-])C(=O)[C@H]21	ZINC000169331335	206130852	/nfs/dbraw/zinc/13/08/52/206130852.db2.gz	UNYXBXVAVLJAIH-HIYNLXIASA-N	-2	0	362.294	-1.826	10	0		FAAERL
O=C([O-])CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C(=O)N(CC(=O)[O-])C(=O)[C@H]21	ZINC000240104267	527608416	/nfs/dbraw/zinc/60/84/16/527608416.db2.gz	UNYXBXVAVLJAIH-AVKKKWDXSA-N	-2	0	362.294	-1.826	10	0		FAAERL
O=C([O-])CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@@H]2[C@H]2C(=O)N(CC(=O)[O-])C(=O)[C@H]21	ZINC000240104268	527607549	/nfs/dbraw/zinc/60/75/49/527607549.db2.gz	UNYXBXVAVLJAIH-NGVWNFNZSA-N	-2	0	362.294	-1.826	10	0		FAAERL
O=C([O-])CN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2[C@@H]2C(=O)N(CC(=O)[O-])C(=O)[C@@H]21	ZINC000240104269	527608051	/nfs/dbraw/zinc/60/80/51/527608051.db2.gz	UNYXBXVAVLJAIH-OBOWFAQQSA-N	-2	0	362.294	-1.826	10	0		FAAERL
CS(=O)(=O)N(CC(=O)[O-])C[C@H]1CN(C(=O)CCC(=O)[O-])CCO1	ZINC000262899415	657932999	/nfs/dbraw/zinc/93/29/99/657932999.db2.gz	XNGMAPZACNWPJU-SECBINFHSA-N	-2	0	352.365	-1.575	10	0		FAAERL
CS(=O)(=O)N(CC(=O)[O-])C[C@@H]1CN(C(=O)CCC(=O)[O-])CCO1	ZINC000262899416	272807145	/nfs/dbraw/zinc/80/71/45/272807145.db2.gz	XNGMAPZACNWPJU-VIFPVBQESA-N	-2	0	352.365	-1.575	10	0		FAAERL
Nc1ncnc2c1ncn2[C@@H]1S[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000584636989	483283501	/nfs/dbraw/zinc/28/35/01/483283501.db2.gz	AVQVZFBGCLVGLW-KQYNXXCUSA-N	-2	0	363.292	-1.146	10	0		FAAERL
Nc1nc(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1Cl	ZINC000584638330	483283328	/nfs/dbraw/zinc/28/33/28/483283328.db2.gz	OGYWLDSGSILPIC-UAKXSSHOSA-N	-2	0	357.643	-1.550	10	0		FAAERL
N=c1nn[n-]n1CCN(CCn1[n-]nnc1=N)CCn1[n-]nnc1=N	ZINC000584642676	483283484	/nfs/dbraw/zinc/28/34/84/483283484.db2.gz	INFBFRBUCPZRTG-UHFFFAOYSA-N	-3	0	350.355	-4.414	10	0		FAAERL
CN1C(=O)[N-]C(=O)[C@](Cl)([C@]2(Cl)C(=O)[N-]C(=O)N(C)C2=O)C1=O	ZINC000584657929	483284077	/nfs/dbraw/zinc/28/40/77/483284077.db2.gz	KKVZMRXGGANJSX-AOOOYVTPSA-N	-2	0	351.102	-1.642	10	0		FAAERL
CN1C(=O)[N-]C(=O)[C@](Cl)([C@@]2(Cl)C(=O)[N-]C(=O)N(C)C2=O)C1=O	ZINC000584657941	483284063	/nfs/dbraw/zinc/28/40/63/483284063.db2.gz	KKVZMRXGGANJSX-NXEZZACHSA-N	-2	0	351.102	-1.642	10	0		FAAERL
CN1C(=O)[N-]C(=O)[C@@](Cl)([C@]2(Cl)C(=O)[N-]C(=O)N(C)C2=O)C1=O	ZINC000584658033	483283710	/nfs/dbraw/zinc/28/37/10/483283710.db2.gz	KKVZMRXGGANJSX-UWVGGRQHSA-N	-2	0	351.102	-1.642	10	0		FAAERL