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](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O	ZINC000017218805	561754400	/nfs/dbraw/zinc/75/44/00/561754400.db2.gz	PEOVXWAHIDXYLT-YGSHXTJESA-N	-2	0	514.413	0.338	1	5		KCBFRL
O=c1cc(S(=O)(=O)[O-])c2c3c1c([O-])cc(S(=O)(=O)[O-])c3c1c3c(c([O-])cc(S(=O)(=O)[O-])c32)c(=O)cc1S(=O)(=O)[O-]	ZINC000026645591	561807325	/nfs/dbraw/zinc/80/73/25/561807325.db2.gz	GWSMAELMCJMPBX-UHFFFAOYSA-N	-6	0	634.552	0.293	1	5		KCBFRL
O=C([O-])CN(CC(=O)[O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)C[N@H+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	ZINC000026820659	561820945	/nfs/dbraw/zinc/82/09/45/561820945.db2.gz	WUGZTYZQQOUTNQ-VAMGGRTRSA-N	-4	0	582.563	0.146	1	5		KCBFRL
O=C([O-])CN(CC(=O)[O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)C[N@H+](CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-]	ZINC000027108190	561840693	/nfs/dbraw/zinc/84/06/93/561840693.db2.gz	WUGZTYZQQOUTNQ-XUVXKRRUSA-N	-4	0	582.563	0.146	1	5		KCBFRL
C[C@@H](NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](C)[P@](=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000028565889	561936247	/nfs/dbraw/zinc/93/62/47/561936247.db2.gz	NHGHKWMAKFWPFM-YRGRVCCFSA-N	-3	0	523.457	0.701	1	5		KCBFRL
C[C@@H](NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)C(=O)N[C@@H](C)[P@](=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000028566216	561936239	/nfs/dbraw/zinc/93/62/39/561936239.db2.gz	VZFCMKVMASVBHG-YRGRVCCFSA-N	-3	0	523.457	0.701	1	5		KCBFRL
C[C@@H](NS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H](C)[P@](=O)([O-])C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000043122097	562646197	/nfs/dbraw/zinc/64/61/97/562646197.db2.gz	JMWJRHMJWXABNL-NTZNESFSSA-N	-3	0	509.430	0.311	1	5		KCBFRL
Nc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048998424	562663213	/nfs/dbraw/zinc/66/32/13/562663213.db2.gz	CPWAWCBKSUKLAZ-VSBTWAGUSA-N	-2	0	514.413	0.338	1	5		KCBFRL
Nc1ncnc2c1nc(SCc1cccc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000048998425	562663221	/nfs/dbraw/zinc/66/32/21/562663221.db2.gz	CPWAWCBKSUKLAZ-XNIJJKJLSA-N	-2	0	514.413	0.338	1	5		KCBFRL
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049125695	562664735	/nfs/dbraw/zinc/66/47/35/562664735.db2.gz	UYSRKNPDFANNLJ-VSBTWAGUSA-N	-2	0	514.413	0.338	1	5		KCBFRL
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049125699	562664750	/nfs/dbraw/zinc/66/47/50/562664750.db2.gz	UYSRKNPDFANNLJ-XNIJJKJLSA-N	-2	0	514.413	0.338	1	5		KCBFRL
O=c1[nH]cnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049766660	562677130	/nfs/dbraw/zinc/67/71/30/562677130.db2.gz	CONQITGSSMDHBC-VSBTWAGUSA-N	-2	0	515.397	0.461	1	5		KCBFRL
O=c1[nH]cnc2c1nc(SCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049766662	562677139	/nfs/dbraw/zinc/67/71/39/562677139.db2.gz	CONQITGSSMDHBC-XNIJJKJLSA-N	-2	0	515.397	0.461	1	5		KCBFRL
Nc1ncnc2c1nc(SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049766713	562677166	/nfs/dbraw/zinc/67/71/66/562677166.db2.gz	OGVPCEMBXKSGRQ-VSBTWAGUSA-N	-2	0	559.410	0.246	1	5		KCBFRL
Nc1ncnc2c1nc(SCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049766715	562677189	/nfs/dbraw/zinc/67/71/89/562677189.db2.gz	OGVPCEMBXKSGRQ-XNIJJKJLSA-N	-2	0	559.410	0.246	1	5		KCBFRL
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1Cl)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049768020	562677806	/nfs/dbraw/zinc/67/78/06/562677806.db2.gz	BJWPKYVUDCTLID-VSBTWAGUSA-N	-2	0	548.858	0.991	1	5		KCBFRL
Nc1ncnc2c1nc(SCc1ccc([N+](=O)[O-])cc1Cl)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049768022	562677841	/nfs/dbraw/zinc/67/78/41/562677841.db2.gz	BJWPKYVUDCTLID-XNIJJKJLSA-N	-2	0	548.858	0.991	1	5		KCBFRL
Nc1ncnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049768142	562677869	/nfs/dbraw/zinc/67/78/69/562677869.db2.gz	FIHSWFSZOMZHFC-GDLHICMESA-N	-2	0	528.440	0.380	1	5		KCBFRL
Nc1ncnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049768145	562677878	/nfs/dbraw/zinc/67/78/78/562677878.db2.gz	FIHSWFSZOMZHFC-LSCFUAHRSA-N	-2	0	528.440	0.380	1	5		KCBFRL
O=c1[nH]cnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049771274	562678095	/nfs/dbraw/zinc/67/80/95/562678095.db2.gz	VOIVZFDLEBKNRQ-GDLHICMESA-N	-2	0	529.424	0.503	1	5		KCBFRL
O=c1[nH]cnc2c1nc(SCCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049771275	562678089	/nfs/dbraw/zinc/67/80/89/562678089.db2.gz	VOIVZFDLEBKNRQ-LSCFUAHRSA-N	-2	0	529.424	0.503	1	5		KCBFRL
Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049771397	562678146	/nfs/dbraw/zinc/67/81/46/562678146.db2.gz	XLXMMJNGSPQGHU-LSCFUAHRSA-N	-4	0	688.398	0.614	1	5		KCBFRL
O=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049771939	562678495	/nfs/dbraw/zinc/67/84/95/562678495.db2.gz	WJJMEFLJFLSIIC-SDPXSBNPSA-N	-2	0	560.394	0.369	1	5		KCBFRL
O=c1[nH]c(SCc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049771940	562678518	/nfs/dbraw/zinc/67/85/18/562678518.db2.gz	WJJMEFLJFLSIIC-RKOGSIPDSA-N	-2	0	560.394	0.369	1	5		KCBFRL
Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049774370	562678601	/nfs/dbraw/zinc/67/86/01/562678601.db2.gz	FNLQRMZCHRPOBQ-GDLHICMESA-N	-2	0	528.440	0.380	1	5		KCBFRL
Nc1nc(SCCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O	ZINC000049774377	562678580	/nfs/dbraw/zinc/67/85/80/562678580.db2.gz	FNLQRMZCHRPOBQ-LSCFUAHRSA-N	-2	0	528.440	0.380	1	5		KCBFRL
NC(=N[N+](=O)[O-])NCCC[C@H](NC(=O)c1sccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000049775637	562679167	/nfs/dbraw/zinc/67/91/67/562679167.db2.gz	OBXKMDVVTGWYAC-ZDUSSCGKSA-N	-2	0	529.513	0.726	1	5		KCBFRL
CC(=O)Nc1cc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(C)C)ccc1[N+](=O)[O-]	ZINC000049785412	562684014	/nfs/dbraw/zinc/68/40/14/562684014.db2.gz	RVBWGINAKFWWML-ZAAXVRCTSA-N	-2	0	549.537	0.733	1	5		KCBFRL
O=c1[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049792395	562684361	/nfs/dbraw/zinc/68/43/61/562684361.db2.gz	ALYKWGHZOWMCJZ-SDPXSBNPSA-N	-2	0	515.397	0.461	1	5		KCBFRL
O=c1[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049792396	562684363	/nfs/dbraw/zinc/68/43/63/562684363.db2.gz	ALYKWGHZOWMCJZ-RKOGSIPDSA-N	-2	0	515.397	0.461	1	5		KCBFRL
O=c1[nH]c(SCc2cccc([N+](=O)[O-])c2)nc2c1ncn2[C@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049793184	562684604	/nfs/dbraw/zinc/68/46/04/562684604.db2.gz	SAYBAKTYBZIPAL-SDPXSBNPSA-N	-2	0	515.397	0.461	1	5		KCBFRL
O=c1[nH]c(SCc2cccc([N+](=O)[O-])c2)nc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O	ZINC000049793185	562684572	/nfs/dbraw/zinc/68/45/72/562684572.db2.gz	SAYBAKTYBZIPAL-RKOGSIPDSA-N	-2	0	515.397	0.461	1	5		KCBFRL
[NH3+]CCNC(=O)COc1cc(S(=O)(=O)[O-])c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c4ccc1c2c43	ZINC000066148912	562713736	/nfs/dbraw/zinc/71/37/36/562713736.db2.gz	GGZISGDQZPBSRG-UHFFFAOYSA-N	-2	0	558.568	0.778	1	5		KCBFRL
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	560073567	/nfs/dbraw/zinc/07/35/67/560073567.db2.gz	BQACUXSQZVEJCN-FGSIAWKFSA-N	-2	0	504.400	0.687	1	5	biogenic,in-vitro	KCBFRL
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	560073542	/nfs/dbraw/zinc/07/35/42/560073542.db2.gz	XOBMJVRDRZBSBR-NJBWKWDFSA-N	-2	0	504.400	0.687	1	5	biogenic,in-vitro	KCBFRL
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	560073572	/nfs/dbraw/zinc/07/35/72/560073572.db2.gz	ULZKIGKDWCAPHH-NJBWKWDFSA-N	-2	0	504.400	0.687	1	5	biogenic,in-vitro	KCBFRL
NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@@H](CC(=O)[O-])Cc2ccc(C[P@@](=O)([O-])O)cc2)CCCCC1)C(=O)NCCNc1ccc([N+](=O)[O-])c2nonc21	ZINC000095612455	562785497	/nfs/dbraw/zinc/78/54/97/562785497.db2.gz	LKYLLHOSMFJONU-IRLDBZIGSA-N	-2	0	746.671	0.850	1	5		KCBFRL
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	560056526	/nfs/dbraw/zinc/05/65/26/560056526.db2.gz	XOBMJVRDRZBSBR-JRMIEDOPSA-N	-2	0	504.400	0.687	1	5	biogenic,in-vitro	KCBFRL
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	560056486	/nfs/dbraw/zinc/05/64/86/560056486.db2.gz	ULZKIGKDWCAPHH-JRMIEDOPSA-N	-2	0	504.400	0.687	1	5	biogenic,in-vitro	KCBFRL
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	560056494	/nfs/dbraw/zinc/05/64/94/560056494.db2.gz	BQACUXSQZVEJCN-SPUJPBGDSA-N	-2	0	504.400	0.687	1	5	biogenic,in-vitro	KCBFRL
O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(COCCOCCOCCOCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1I)C(=O)[O-])C(=O)[O-]	ZINC000653724573	562908941	/nfs/dbraw/zinc/90/89/41/562908941.db2.gz	AXLBEHCMWJLDFH-GOTSBHOMSA-N	-3	0	925.644	0.735	1	5		KCBFRL
O=C([O-])CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Cn1nnc(I)c1COCCOCCOCCOCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-])C(=O)[O-]	ZINC000653729224	562909342	/nfs/dbraw/zinc/90/93/42/562909342.db2.gz	JHCYAZAUHGAHDN-GOTSBHOMSA-N	-3	0	925.644	0.735	1	5		KCBFRL
O=[N+]([O-])c1ccc2c(c1)CCN2c1ccc(O[C@H]2O[C@H](COCOP(=O)([O-])[O-])[C@@H](O)[C@H](O)[C@@H]2O)cc1	ZINC000653845093	562915083	/nfs/dbraw/zinc/91/50/83/562915083.db2.gz	MOAYQSRUGJUBDO-MJCUULBUSA-N	-2	0	528.407	0.559	1	5		KCBFRL