smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000001532555	483329228	/nfs/dbraw/zinc/32/92/28/483329228.db2.gz	RQFCJASXJCIDSX-GIMIYPNGSA-N	-2	0	363.223	-2.570	40	0	in-vitro	FAABRL
O=c1[nH]c2c(ncn2[C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000001532710	483343819	/nfs/dbraw/zinc/34/38/19/483343819.db2.gz	DCTLYFZHFGENCW-GIMIYPNGSA-N	-2	0	364.207	-2.859	40	0	in-vitro	FAABRL
Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@H](N)[C@@H]2SC1	ZINC000002090292	483694117	/nfs/dbraw/zinc/69/41/17/483694117.db2.gz	YTUNICCSPPTMJY-RRAGMBSWSA-N	-2	0	371.400	-1.858	40	0		FAABRL
Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000003073318	206229030	/nfs/dbraw/zinc/22/90/30/206229030.db2.gz	RQFCJASXJCIDSX-HFXAWCPLSA-N	-2	0	363.223	-2.570	40	0	biogenic,in-vitro	FAABRL
Nc1nc(F)nc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000003830848	206165273	/nfs/dbraw/zinc/16/52/73/206165273.db2.gz	GIUYCYHIANZCFB-PXMDKTAGSA-N	-2	0	365.214	-1.724	40	0		FAABRL
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000003830849	482714560	/nfs/dbraw/zinc/71/45/60/482714560.db2.gz	GIUYCYHIANZCFB-HAVMAKPUSA-N	-2	0	365.214	-1.724	40	0		FAABRL
Nc1nc(F)nc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003830850	482715733	/nfs/dbraw/zinc/71/57/33/482715733.db2.gz	GIUYCYHIANZCFB-HFXAWCPLSA-N	-2	0	365.214	-1.724	40	0		FAABRL
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000003830851	482715591	/nfs/dbraw/zinc/71/55/91/482715591.db2.gz	GIUYCYHIANZCFB-FULWYAMNSA-N	-2	0	365.214	-1.724	40	0		FAABRL
Nc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000003869963	482798749	/nfs/dbraw/zinc/79/87/49/482798749.db2.gz	RQFCJASXJCIDSX-PXMDKTAGSA-N	-2	0	363.223	-2.570	40	0	biogenic,in-vitro	FAABRL
Nc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000003869965	483083483	/nfs/dbraw/zinc/08/34/83/483083483.db2.gz	RQFCJASXJCIDSX-FULWYAMNSA-N	-2	0	363.223	-2.570	40	0	biogenic,in-vitro	FAABRL
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1	ZINC000003872740	482532665	/nfs/dbraw/zinc/53/26/65/482532665.db2.gz	ZDPUTNZENXVHJC-PXMDKTAGSA-N	-2	0	363.223	-2.570	40	0	in-vitro,metabolite	FAABRL
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]2O)c(=O)[nH]1	ZINC000003872741	204112763	/nfs/dbraw/zinc/11/27/63/204112763.db2.gz	ZDPUTNZENXVHJC-HAVMAKPUSA-N	-2	0	363.223	-2.570	40	0	in-vitro,metabolite	FAABRL
Nc1nc2c(ncn2[C@H]2O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)[nH]1	ZINC000003872742	482532987	/nfs/dbraw/zinc/53/29/87/482532987.db2.gz	ZDPUTNZENXVHJC-HJGQOHIQSA-N	-2	0	363.223	-2.570	40	0		FAABRL
Nc1nc2c(ncn2[C@@H]2O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]2O)c(=O)[nH]1	ZINC000003872743	482532297	/nfs/dbraw/zinc/53/22/97/482532297.db2.gz	ZDPUTNZENXVHJC-BZKDHIKHSA-N	-2	0	363.223	-2.570	40	0		FAABRL
O=S(=O)([O-])[C@H](O)CC=C([C@@H](O)S(=O)(=O)[O-])[C@@H](O)S(=O)(=O)[O-]	ZINC000004683837	204155303	/nfs/dbraw/zinc/15/53/03/204155303.db2.gz	MMNUWRNFFPSXJR-ZLUOBGJFSA-N	-3	0	372.351	-3.079	40	0		FAABRL
O=S(=O)([O-])[C@@H](O)C(=CC[C@@H](O)S(=O)(=O)[O-])[C@@H](O)S(=O)(=O)[O-]	ZINC000004683841	204155008	/nfs/dbraw/zinc/15/50/08/204155008.db2.gz	MMNUWRNFFPSXJR-HCWXCVPCSA-N	-3	0	372.351	-3.079	40	0		FAABRL
O=S(=O)([O-])[C@@H](O)C(=CC[C@@H](O)S(=O)(=O)[O-])[C@H](O)S(=O)(=O)[O-]	ZINC000004683849	482533034	/nfs/dbraw/zinc/53/30/34/482533034.db2.gz	MMNUWRNFFPSXJR-KVQBGUIXSA-N	-3	0	372.351	-3.079	40	0		FAABRL
Nc1c2ncn([C@H]3O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2nc[n+]1[O-]	ZINC000005606507	482533711	/nfs/dbraw/zinc/53/37/11/482533711.db2.gz	MMCWKNMZNVBUAG-WDHZHIADSA-N	-2	0	363.223	-2.625	40	0		FAABRL
Nc1c2ncn([C@@H]3O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c2nc[n+]1[O-]	ZINC000005606509	482534318	/nfs/dbraw/zinc/53/43/18/482534318.db2.gz	MMCWKNMZNVBUAG-HGOUYRHRSA-N	-2	0	363.223	-2.625	40	0		FAABRL
Nc1c2ncn([C@H]3O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]3O)c2nc[n+]1[O-]	ZINC000005606512	207109434	/nfs/dbraw/zinc/10/94/34/207109434.db2.gz	MMCWKNMZNVBUAG-HUEBKHCJSA-N	-2	0	363.223	-2.625	40	0		FAABRL
Nc1c2ncn([C@@H]3O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]3O)c2nc[n+]1[O-]	ZINC000005606514	263342353	/nfs/dbraw/zinc/34/23/53/263342353.db2.gz	MMCWKNMZNVBUAG-PERBPWGJSA-N	-2	0	363.223	-2.625	40	0		FAABRL
O=C([O-])CN1C(=O)N[C@@H]2O[C@@H]([C@H]3O[C@@H]4NC(=O)N(CC(=O)[O-])[C@H]4O3)O[C@H]21	ZINC000005908800	482870135	/nfs/dbraw/zinc/87/01/35/482870135.db2.gz	JXEBQWMUDMAGTM-VNQPEFDQSA-N	-2	0	374.262	-2.744	40	0		FAABRL
O=C([O-])CN1C(=O)N[C@@H]2O[C@@H]([C@H]3O[C@H]4NC(=O)N(CC(=O)[O-])[C@H]4O3)O[C@H]21	ZINC000005908806	204229411	/nfs/dbraw/zinc/22/94/11/204229411.db2.gz	JXEBQWMUDMAGTM-JQRWTQJCSA-N	-2	0	374.262	-2.744	40	0		FAABRL
O=C([O-])CN1C(=O)N[C@@H]2O[C@@H]([C@@H]3O[C@@H]4[C@@H](NC(=O)N4CC(=O)[O-])O3)O[C@H]21	ZINC000005908811	204229740	/nfs/dbraw/zinc/22/97/40/204229740.db2.gz	JXEBQWMUDMAGTM-AFNXEJLXSA-N	-2	0	374.262	-2.744	40	0		FAABRL
O=C([O-])CN1C(=O)N[C@@H]2O[C@@H]([C@H]3O[C@H]4NC(=O)N(CC(=O)[O-])[C@@H]4O3)O[C@H]21	ZINC000005908817	482870330	/nfs/dbraw/zinc/87/03/30/482870330.db2.gz	JXEBQWMUDMAGTM-BHQVJMJVSA-N	-2	0	374.262	-2.744	40	0		FAABRL
C[C@@H](O)[C@H](NC(=O)c1ccc(C(=O)N[C@H](C(=O)[O-])[C@H](C)O)cc1)C(=O)[O-]	ZINC000005919563	482740990	/nfs/dbraw/zinc/74/09/90/482740990.db2.gz	YMOZUVAVEMAUOG-VVJJBPBLSA-N	-2	0	368.342	-1.186	40	0		FAABRL
C[C@@H](O)[C@H](NC(=O)c1cccc(C(=O)N[C@H](C(=O)[O-])[C@H](C)O)c1)C(=O)[O-]	ZINC000005919564	206241104	/nfs/dbraw/zinc/24/11/04/206241104.db2.gz	TZHYWXAHKUAKIC-VVJJBPBLSA-N	-2	0	368.342	-1.186	40	0		FAABRL
C[C@@H](O)[C@H](NC(=O)c1ccc(C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)cc1)C(=O)[O-]	ZINC000005919615	482740541	/nfs/dbraw/zinc/74/05/41/482740541.db2.gz	YMOZUVAVEMAUOG-IVQVNHIISA-N	-2	0	368.342	-1.186	40	0		FAABRL
C[C@@H](O)[C@H](NC(=O)c1cccc(C(=O)N[C@@H](C(=O)[O-])[C@H](C)O)c1)C(=O)[O-]	ZINC000005919617	482741170	/nfs/dbraw/zinc/74/11/70/482741170.db2.gz	TZHYWXAHKUAKIC-IVQVNHIISA-N	-2	0	368.342	-1.186	40	0		FAABRL
C[C@@H](O)[C@H](NC(=O)c1ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)cc1)C(=O)[O-]	ZINC000005920585	482741097	/nfs/dbraw/zinc/74/10/97/482741097.db2.gz	YMOZUVAVEMAUOG-FUAUIPCOSA-N	-2	0	368.342	-1.186	40	0		FAABRL
C[C@@H](O)[C@H](NC(=O)c1cccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)c1)C(=O)[O-]	ZINC000005920587	206240517	/nfs/dbraw/zinc/24/05/17/206240517.db2.gz	TZHYWXAHKUAKIC-FUAUIPCOSA-N	-2	0	368.342	-1.186	40	0		FAABRL
C[C@@H](O)[C@@H](NC(=O)c1ccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)cc1)C(=O)[O-]	ZINC000005920602	482740917	/nfs/dbraw/zinc/74/09/17/482740917.db2.gz	YMOZUVAVEMAUOG-VNOQCFOKSA-N	-2	0	368.342	-1.186	40	0		FAABRL
C[C@@H](O)[C@@H](NC(=O)c1cccc(C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)c1)C(=O)[O-]	ZINC000005920604	482740984	/nfs/dbraw/zinc/74/09/84/482740984.db2.gz	TZHYWXAHKUAKIC-VNOQCFOKSA-N	-2	0	368.342	-1.186	40	0		FAABRL
Nc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000009659886	483709395	/nfs/dbraw/zinc/70/93/95/483709395.db2.gz	RQFCJASXJCIDSX-HAVMAKPUSA-N	-2	0	363.223	-2.739	40	0	biogenic,in-vitro	FAABRL
Nc1nc(F)nc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000011616626	482757203	/nfs/dbraw/zinc/75/72/03/482757203.db2.gz	GIUYCYHIANZCFB-ICKFSKTQSA-N	-2	0	365.214	-1.724	40	0		FAABRL
CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000013516496	220070667	/nfs/dbraw/zinc/07/06/67/220070667.db2.gz	WETVNPRPZIYMAC-IOSLPCCCSA-N	-2	0	361.251	-1.404	40	0	in-vitro	FAABRL
Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@@H]2SC1	ZINC000016027484	482545074	/nfs/dbraw/zinc/54/50/74/482545074.db2.gz	YTUNICCSPPTMJY-FWOIEVBISA-N	-2	0	371.400	-1.446	40	0		FAABRL
NC1=NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)[C@@H]2N1	ZINC000016137455	220178453	/nfs/dbraw/zinc/17/84/53/220178453.db2.gz	NXAAPTOGYXDNQU-LEISLEKSSA-N	-2	0	365.239	-3.975	40	0		FAABRL
NC1=NC(=O)[C@@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)[C@H]2N1	ZINC000016137456	211155311	/nfs/dbraw/zinc/15/53/11/211155311.db2.gz	NXAAPTOGYXDNQU-KTZFPWNASA-N	-2	0	365.239	-3.975	40	0		FAABRL
NC1=NC(=O)[C@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)[C@@H]2N1	ZINC000016137458	482547373	/nfs/dbraw/zinc/54/73/73/482547373.db2.gz	NXAAPTOGYXDNQU-YPOPKZJDSA-N	-2	0	365.239	-3.975	40	0		FAABRL
NC1=NC(=O)[C@H]2N=CN([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)[C@H]2N1	ZINC000016137460	482546661	/nfs/dbraw/zinc/54/66/61/482546661.db2.gz	NXAAPTOGYXDNQU-WGWNHBQGSA-N	-2	0	365.239	-3.975	40	0		FAABRL
O=C([O-])CCNC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000022942302	482549223	/nfs/dbraw/zinc/54/92/23/482549223.db2.gz	AJUKWYKWYHXJGM-UHFFFAOYSA-N	-4	0	363.323	-2.565	40	0		FAABRL
O=P([O-])([O-])OC[C@H]1O[C@@H](n2cnc3c4nccn4cnc32)[C@H](O)[C@@H]1O	ZINC000031475037	263391991	/nfs/dbraw/zinc/39/19/91/263391991.db2.gz	IRLXSDZTLYOBQH-WOUKDFQISA-N	-2	0	371.246	-1.193	40	0	in-vitro	FAABRL
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000033902473	482902564	/nfs/dbraw/zinc/90/25/64/482902564.db2.gz	GIUYCYHIANZCFB-UUOKFMHZSA-N	-2	0	365.214	-1.724	40	0	in-vitro	FAABRL
O=C1NC=N[C@@H]2[C@@H]1N=CN2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000035112848	263397869	/nfs/dbraw/zinc/39/78/69/263397869.db2.gz	YSIMTGNFODFMMA-YKJCMVHCSA-N	-2	0	350.224	-3.261	40	0		FAABRL
O=C1NC=N[C@H]2[C@@H]1N=CN2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000035112851	263397790	/nfs/dbraw/zinc/39/77/90/263397790.db2.gz	YSIMTGNFODFMMA-WDVGISTPSA-N	-2	0	350.224	-3.261	40	0		FAABRL
O=C1NC=N[C@@H]2[C@H]1N=CN2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000035112854	263397910	/nfs/dbraw/zinc/39/79/10/263397910.db2.gz	YSIMTGNFODFMMA-ZOMMQBAUSA-N	-2	0	350.224	-3.261	40	0		FAABRL
O=C1NC=N[C@H]2[C@H]1N=CN2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000035112857	263397580	/nfs/dbraw/zinc/39/75/80/263397580.db2.gz	YSIMTGNFODFMMA-APDUKXCWSA-N	-2	0	350.224	-3.261	40	0		FAABRL
O=C1NC=N[C@@H]2[C@@H]1N=CN2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000038189408	483691804	/nfs/dbraw/zinc/69/18/04/483691804.db2.gz	YSIMTGNFODFMMA-VSKWAHJVSA-N	-2	0	350.224	-3.261	40	0		FAABRL
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000064479802	483340496	/nfs/dbraw/zinc/34/04/96/483340496.db2.gz	GIUYCYHIANZCFB-GFRUICAKSA-N	-2	0	365.214	-1.724	40	0	in-vitro	FAABRL
O=C([O-])/C=C/c1ccc(O)c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1	ZINC000077285160	482538900	/nfs/dbraw/zinc/53/89/00/482538900.db2.gz	BSOMSDFTZKNUHY-ZYZFHZPYSA-N	-2	0	356.283	-1.239	40	0	endogenous,in-man	FAABRL
Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@H]1O	ZINC000080452830	527553215	/nfs/dbraw/zinc/55/32/15/527553215.db2.gz	GIUYCYHIANZCFB-FTWQFJAYSA-N	-2	0	365.214	-1.724	40	0	in-vitro	FAABRL
O=C([O-])CN1C(=O)N[C@@H]2O[C@@H]([C@@H]3O[C@@H]4NC(=O)N(CC(=O)[O-])[C@H]4O3)O[C@H]21	ZINC000102754518	209241382	/nfs/dbraw/zinc/24/13/82/209241382.db2.gz	JXEBQWMUDMAGTM-WHSUVHHGSA-N	-2	0	374.262	-2.744	40	0		FAABRL
O=C([O-])CN1C(=O)N[C@@H]2O[C@@H]([C@@H]3O[C@H]4NC(=O)N(CC(=O)[O-])[C@H]4O3)O[C@H]21	ZINC000102754519	222307212	/nfs/dbraw/zinc/30/72/12/222307212.db2.gz	JXEBQWMUDMAGTM-DAORTFEHSA-N	-2	0	374.262	-2.744	40	0		FAABRL
O=C([O-])CN1C(=O)N[C@@H]2O[C@@H]([C@H]3O[C@@H]4[C@@H](NC(=O)N4CC(=O)[O-])O3)O[C@H]21	ZINC000102754520	482653108	/nfs/dbraw/zinc/65/31/08/482653108.db2.gz	JXEBQWMUDMAGTM-XJHPQEAJSA-N	-2	0	374.262	-2.744	40	0		FAABRL
O=C([O-])CN1C(=O)N[C@@H]2O[C@@H]([C@@H]3O[C@H]4NC(=O)N(CC(=O)[O-])[C@@H]4O3)O[C@H]21	ZINC000102754522	209240403	/nfs/dbraw/zinc/24/04/03/209240403.db2.gz	JXEBQWMUDMAGTM-ZXEGLVKPSA-N	-2	0	374.262	-2.744	40	0		FAABRL
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