smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@@H]1O	ZINC000017218805	561754405	/nfs/dbraw/zinc/75/44/05/561754405.db2.gz	PEOVXWAHIDXYLT-YGSHXTJESA-N	-1	2	514.413	0.338	1	5		KCBFLM
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@@H]1O	ZINC000017218805	561754402	/nfs/dbraw/zinc/75/44/02/561754402.db2.gz	PEOVXWAHIDXYLT-YGSHXTJESA-N	-1	2	514.413	0.338	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2[C@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998424	562663215	/nfs/dbraw/zinc/66/32/15/562663215.db2.gz	CPWAWCBKSUKLAZ-VSBTWAGUSA-N	-1	2	514.413	0.338	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2[C@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998424	562663214	/nfs/dbraw/zinc/66/32/14/562663214.db2.gz	CPWAWCBKSUKLAZ-VSBTWAGUSA-N	-1	2	514.413	0.338	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998425	562663223	/nfs/dbraw/zinc/66/32/23/562663223.db2.gz	CPWAWCBKSUKLAZ-XNIJJKJLSA-N	-1	2	514.413	0.338	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000048998425	562663222	/nfs/dbraw/zinc/66/32/22/562663222.db2.gz	CPWAWCBKSUKLAZ-XNIJJKJLSA-N	-1	2	514.413	0.338	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049125695	562664737	/nfs/dbraw/zinc/66/47/37/562664737.db2.gz	UYSRKNPDFANNLJ-VSBTWAGUSA-N	-1	2	514.413	0.338	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049125695	562664736	/nfs/dbraw/zinc/66/47/36/562664736.db2.gz	UYSRKNPDFANNLJ-VSBTWAGUSA-N	-1	2	514.413	0.338	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049125699	562664752	/nfs/dbraw/zinc/66/47/52/562664752.db2.gz	UYSRKNPDFANNLJ-XNIJJKJLSA-N	-1	2	514.413	0.338	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049125699	562664751	/nfs/dbraw/zinc/66/47/51/562664751.db2.gz	UYSRKNPDFANNLJ-XNIJJKJLSA-N	-1	2	514.413	0.338	1	5		KCBFLM
O=c1[nH]cnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049766660	562677132	/nfs/dbraw/zinc/67/71/32/562677132.db2.gz	CONQITGSSMDHBC-VSBTWAGUSA-N	-1	2	515.397	0.461	1	5		KCBFLM
O=c1[nH]cnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049766660	562677131	/nfs/dbraw/zinc/67/71/31/562677131.db2.gz	CONQITGSSMDHBC-VSBTWAGUSA-N	-1	2	515.397	0.461	1	5		KCBFLM
O=c1[nH]cnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049766662	562677141	/nfs/dbraw/zinc/67/71/41/562677141.db2.gz	CONQITGSSMDHBC-XNIJJKJLSA-N	-1	2	515.397	0.461	1	5		KCBFLM
O=c1[nH]cnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049766662	562677140	/nfs/dbraw/zinc/67/71/40/562677140.db2.gz	CONQITGSSMDHBC-XNIJJKJLSA-N	-1	2	515.397	0.461	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2[C@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049766713	562677168	/nfs/dbraw/zinc/67/71/68/562677168.db2.gz	OGVPCEMBXKSGRQ-VSBTWAGUSA-N	-1	2	559.410	0.246	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2[C@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049766713	562677167	/nfs/dbraw/zinc/67/71/67/562677167.db2.gz	OGVPCEMBXKSGRQ-VSBTWAGUSA-N	-1	2	559.410	0.246	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049766715	562677191	/nfs/dbraw/zinc/67/71/91/562677191.db2.gz	OGVPCEMBXKSGRQ-XNIJJKJLSA-N	-1	2	559.410	0.246	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049766715	562677190	/nfs/dbraw/zinc/67/71/90/562677190.db2.gz	OGVPCEMBXKSGRQ-XNIJJKJLSA-N	-1	2	559.410	0.246	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1Cl)n2[C@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049768020	562677808	/nfs/dbraw/zinc/67/78/08/562677808.db2.gz	BJWPKYVUDCTLID-VSBTWAGUSA-N	-1	2	548.858	0.991	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1Cl)n2[C@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049768020	562677807	/nfs/dbraw/zinc/67/78/07/562677807.db2.gz	BJWPKYVUDCTLID-VSBTWAGUSA-N	-1	2	548.858	0.991	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1Cl)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049768022	562677843	/nfs/dbraw/zinc/67/78/43/562677843.db2.gz	BJWPKYVUDCTLID-XNIJJKJLSA-N	-1	2	548.858	0.991	1	5		KCBFLM
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1Cl)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049768022	562677842	/nfs/dbraw/zinc/67/78/42/562677842.db2.gz	BJWPKYVUDCTLID-XNIJJKJLSA-N	-1	2	548.858	0.991	1	5		KCBFLM
Nc1ncnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049768142	562677871	/nfs/dbraw/zinc/67/78/71/562677871.db2.gz	FIHSWFSZOMZHFC-GDLHICMESA-N	-1	2	528.440	0.380	1	5		KCBFLM
Nc1ncnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049768142	562677870	/nfs/dbraw/zinc/67/78/70/562677870.db2.gz	FIHSWFSZOMZHFC-GDLHICMESA-N	-1	2	528.440	0.380	1	5		KCBFLM
Nc1ncnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049768145	562677880	/nfs/dbraw/zinc/67/78/80/562677880.db2.gz	FIHSWFSZOMZHFC-LSCFUAHRSA-N	-1	2	528.440	0.380	1	5		KCBFLM
Nc1ncnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049768145	562677879	/nfs/dbraw/zinc/67/78/79/562677879.db2.gz	FIHSWFSZOMZHFC-LSCFUAHRSA-N	-1	2	528.440	0.380	1	5		KCBFLM
O=c1[nH]cnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049771274	562678097	/nfs/dbraw/zinc/67/80/97/562678097.db2.gz	VOIVZFDLEBKNRQ-GDLHICMESA-N	-1	2	529.424	0.503	1	5		KCBFLM
O=c1[nH]cnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049771274	562678096	/nfs/dbraw/zinc/67/80/96/562678096.db2.gz	VOIVZFDLEBKNRQ-GDLHICMESA-N	-1	2	529.424	0.503	1	5		KCBFLM
O=c1[nH]cnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049771275	562678091	/nfs/dbraw/zinc/67/80/91/562678091.db2.gz	VOIVZFDLEBKNRQ-LSCFUAHRSA-N	-1	2	529.424	0.503	1	5		KCBFLM
O=c1[nH]cnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049771275	562678090	/nfs/dbraw/zinc/67/80/90/562678090.db2.gz	VOIVZFDLEBKNRQ-LSCFUAHRSA-N	-1	2	529.424	0.503	1	5		KCBFLM
Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049774370	562678603	/nfs/dbraw/zinc/67/86/03/562678603.db2.gz	FNLQRMZCHRPOBQ-GDLHICMESA-N	-1	2	528.440	0.380	1	5		KCBFLM
Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049774370	562678602	/nfs/dbraw/zinc/67/86/02/562678602.db2.gz	FNLQRMZCHRPOBQ-GDLHICMESA-N	-1	2	528.440	0.380	1	5		KCBFLM
Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049774377	562678582	/nfs/dbraw/zinc/67/85/82/562678582.db2.gz	FNLQRMZCHRPOBQ-LSCFUAHRSA-N	-1	2	528.440	0.380	1	5		KCBFLM
Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049774377	562678581	/nfs/dbraw/zinc/67/85/81/562678581.db2.gz	FNLQRMZCHRPOBQ-LSCFUAHRSA-N	-1	2	528.440	0.380	1	5		KCBFLM
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)c([O-])cc4c(=O)oc1c2c43	ZINC000085530233	560073568	/nfs/dbraw/zinc/07/35/68/560073568.db2.gz	BQACUXSQZVEJCN-FGSIAWKFSA-N	-1	2	504.400	0.687	1	5	biogenic,in-vitro	KCBFLM
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC(C)=O)c([O-])cc4c(=O)oc1c2c43	ZINC000085530236	560073545	/nfs/dbraw/zinc/07/35/45/560073545.db2.gz	XOBMJVRDRZBSBR-NJBWKWDFSA-N	-1	2	504.400	0.687	1	5	biogenic,in-vitro	KCBFLM
COc1c(O)cc2c(=O)oc3c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4O)c([O-])cc4c(=O)oc1c2c43	ZINC000085530240	560073575	/nfs/dbraw/zinc/07/35/75/560073575.db2.gz	ULZKIGKDWCAPHH-NJBWKWDFSA-N	-1	2	504.400	0.687	1	5	biogenic,in-vitro	KCBFLM
O=C(NC[C@H](O)C[n+]1cccc(CC(O)(P(=O)([O-])O)[P@](=O)([O-])O)c1)c1cc2c(ccc3ccccc32)oc1=O	ZINC000095591887	562775750	/nfs/dbraw/zinc/77/57/50/562775750.db2.gz	NOBKHYCQEANYPR-KRWDZBQOSA-O	-1	2	579.415	0.569	1	5		KCBFLM
O=C(NC[C@H](O)C[n+]1cccc(CC(O)(P(=O)([O-])O)[P@@](=O)([O-])O)c1)c1cc2c(ccc3ccccc32)oc1=O	ZINC000095591887	562775749	/nfs/dbraw/zinc/77/57/49/562775749.db2.gz	NOBKHYCQEANYPR-KRWDZBQOSA-O	-1	2	579.415	0.569	1	5		KCBFLM
O=C(NC[C@@H](O)C[n+]1cccc(CC(O)(P(=O)([O-])O)[P@](=O)([O-])O)c1)c1cc2c(ccc3ccccc32)oc1=O	ZINC000095591888	562775778	/nfs/dbraw/zinc/77/57/78/562775778.db2.gz	NOBKHYCQEANYPR-QGZVFWFLSA-O	-1	2	579.415	0.569	1	5		KCBFLM
O=C(NC[C@@H](O)C[n+]1cccc(CC(O)(P(=O)([O-])O)[P@@](=O)([O-])O)c1)c1cc2c(ccc3ccccc32)oc1=O	ZINC000095591888	562775777	/nfs/dbraw/zinc/77/57/77/562775777.db2.gz	NOBKHYCQEANYPR-QGZVFWFLSA-O	-1	2	579.415	0.569	1	5		KCBFLM
COc1c(O)cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4OC(C)=O)c([O-])cc4c(=O)oc1c2c43	ZINC000095913621	560056527	/nfs/dbraw/zinc/05/65/27/560056527.db2.gz	XOBMJVRDRZBSBR-JRMIEDOPSA-N	-1	2	504.400	0.687	1	5	biogenic,in-vitro	KCBFLM
COc1c(O)cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]4O)c([O-])cc4c(=O)oc1c2c43	ZINC000095913622	560056488	/nfs/dbraw/zinc/05/64/88/560056488.db2.gz	ULZKIGKDWCAPHH-JRMIEDOPSA-N	-1	2	504.400	0.687	1	5	biogenic,in-vitro	KCBFLM
COc1c(O)cc2c(=O)oc3c(O[C@H]4O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]4O)c([O-])cc4c(=O)oc1c2c43	ZINC000095913623	560056496	/nfs/dbraw/zinc/05/64/96/560056496.db2.gz	BQACUXSQZVEJCN-SPUJPBGDSA-N	-1	2	504.400	0.687	1	5	biogenic,in-vitro	KCBFLM
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@H](O)[C@H]1O	ZINC000105507976	562825338	/nfs/dbraw/zinc/82/53/38/562825338.db2.gz	PEOVXWAHIDXYLT-QZDOHJIMSA-N	-1	2	514.413	0.338	1	5		KCBFLM
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@H](O)[C@H]1O	ZINC000105507976	562825337	/nfs/dbraw/zinc/82/53/37/562825337.db2.gz	PEOVXWAHIDXYLT-QZDOHJIMSA-N	-1	2	514.413	0.338	1	5		KCBFLM
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000105507982	562825345	/nfs/dbraw/zinc/82/53/45/562825345.db2.gz	PEOVXWAHIDXYLT-XNIJJKJLSA-N	-1	2	514.413	0.338	1	5		KCBFLM
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000105507982	562825344	/nfs/dbraw/zinc/82/53/44/562825344.db2.gz	PEOVXWAHIDXYLT-XNIJJKJLSA-N	-1	2	514.413	0.338	1	5		KCBFLM
O=[N+]([O-])c1ccc2c(c1)CCN2c1ccc(O[C@H]2O[C@H](COCO[P@](=O)([O-])O)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000653845093	562915085	/nfs/dbraw/zinc/91/50/85/562915085.db2.gz	MOAYQSRUGJUBDO-MJCUULBUSA-N	-1	2	528.407	0.559	1	5		KCBFLM
O=[N+]([O-])c1ccc2c(c1)CCN2c1ccc(O[C@H]2O[C@H](COCO[P@@](=O)([O-])O)[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000653845093	562915084	/nfs/dbraw/zinc/91/50/84/562915084.db2.gz	MOAYQSRUGJUBDO-MJCUULBUSA-N	-1	2	528.407	0.559	1	5		KCBFLM