smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(=O)n2nc(CN(C(=O)c3ccccc3[N+](=O)[O-])c3ccccc3)[nH]c2n1	ZINC000046020726	568424106	/nfs/dbraw/zinc/42/41/06/568424106.db2.gz	GHJMYDZJDRBBPQ-UHFFFAOYSA-N	0	2	404.386	2.481	50	5		HEBALN
CC(C)(C)OC(=O)N[C@@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c[nH+]1)C(=O)[O-]	ZINC000002539568	568780757	/nfs/dbraw/zinc/78/07/57/568780757.db2.gz	KPGVUOQMOHGHEW-LBPRGKRZSA-N	0	2	421.366	2.209	50	5	biogenic,in-vitro	HEBALN
COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3C[C@H]3[N+](=O)[O-])ccc2OC)cc1	ZINC000040115983	571173771	/nfs/dbraw/zinc/17/37/71/571173771.db2.gz	UNHZZMSAVICITL-HUUCEWRRSA-N	0	2	421.431	2.108	50	5		HEBALN
O=C(NN1C(=O)c2ccc(C(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O)c1ccco1	ZINC000001201369	568823257	/nfs/dbraw/zinc/82/32/57/568823257.db2.gz	ZDGKBSJNCPOQEI-UHFFFAOYSA-N	0	2	405.322	2.360	50	5		HEBALN
CCc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])cc1	ZINC000032765609	523995345	/nfs/dbraw/zinc/99/53/45/523995345.db2.gz	AKSXNXAFHKPSQS-UHFFFAOYSA-N	0	2	413.477	2.208	50	5		HEBALN
O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2ccccn2)[C@](O)(C(F)(F)F)N1	ZINC000229541585	568950970	/nfs/dbraw/zinc/95/09/70/568950970.db2.gz	TUVHGKFBTZZXMO-ZENOOKHLSA-N	0	2	410.308	2.094	50	5		HEBALN
CCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CC[NH+](C)CC3)c([O-])n2n1	ZINC000022854409	557838302	/nfs/dbraw/zinc/83/83/02/557838302.db2.gz	YDCPUJKVFKXSLI-HNNXBMFYSA-N	0	2	402.480	2.304	50	5		HEBALN
Cc1cc(C)cc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])c1	ZINC000028196675	568781980	/nfs/dbraw/zinc/78/19/80/568781980.db2.gz	YCIGAHOCZDAICH-UHFFFAOYSA-N	0	2	413.477	2.263	50	5		HEBALN
COc1ccc(OC)c(C2=NO[C@@H]3C(=O)N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)c1	ZINC000101269495	560790974	/nfs/dbraw/zinc/79/09/74/560790974.db2.gz	WZUUZSSWXMLOCE-AEFFLSMTSA-N	0	2	411.370	2.213	50	5		HEBALN
O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2ccccn2)[C@](O)(C(F)(F)F)N1	ZINC000003179960	568860156	/nfs/dbraw/zinc/86/01/56/568860156.db2.gz	TUVHGKFBTZZXMO-IOASZLSFSA-N	0	2	410.308	2.094	50	5		HEBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1	ZINC000009612960	571273861	/nfs/dbraw/zinc/27/38/61/571273861.db2.gz	IJRZWHAMBILDBC-UHFFFAOYSA-N	0	2	411.461	2.180	50	5		HEBALN
COCc1nnc(-n2ccc3nc4ccn(-c5ccc(C)cc5)c(=O)c4cc3c2=O)[nH]1	ZINC000040398965	523162313	/nfs/dbraw/zinc/16/23/13/523162313.db2.gz	SVHNGELHSIFPCD-UHFFFAOYSA-N	0	2	414.425	2.263	50	5		HEBALN
CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101765818	560799605	/nfs/dbraw/zinc/79/96/05/560799605.db2.gz	XYGWGUZWNWBLOF-GFCCVEGCSA-N	0	2	403.420	2.144	50	5		HEBALN
CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101765818	560799607	/nfs/dbraw/zinc/79/96/07/560799607.db2.gz	XYGWGUZWNWBLOF-GFCCVEGCSA-N	0	2	403.420	2.144	50	5		HEBALN
COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(O)c([N+](=O)[O-])c1	ZINC000034924588	568832879	/nfs/dbraw/zinc/83/28/79/568832879.db2.gz	JWEMRJPDJWWPNW-KRWDZBQOSA-N	0	2	423.389	2.223	50	5		HEBALN
CS(=O)(=O)c1ccc2nc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])sc2c1	ZINC000002209832	571310055	/nfs/dbraw/zinc/31/00/55/571310055.db2.gz	PNPOBRMXGJWRLW-UHFFFAOYSA-N	0	2	413.458	2.409	50	5		HEBALN
CC[C@@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000005940691	568831159	/nfs/dbraw/zinc/83/11/59/568831159.db2.gz	UJEMJWCUXDKDDW-GFCCVEGCSA-N	0	2	413.477	2.472	50	5		HEBALN
COc1ccc(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)cc1	ZINC000040115946	571173689	/nfs/dbraw/zinc/17/36/89/571173689.db2.gz	CNPRBALOWOHNRD-DZGCQCFKSA-N	0	2	409.395	2.239	50	5		HEBALN
COc1ccc(OC)c(C2=NO[C@H]3C(=O)N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)c1	ZINC000008490645	571056539	/nfs/dbraw/zinc/05/65/39/571056539.db2.gz	WZUUZSSWXMLOCE-SJLPKXTDSA-N	0	2	411.370	2.213	50	5		HEBALN
COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@@H]3[N+](=O)[O-])ccc2OC)cc1	ZINC000040115981	571173579	/nfs/dbraw/zinc/17/35/79/571173579.db2.gz	UNHZZMSAVICITL-GJZGRUSLSA-N	0	2	421.431	2.108	50	5		HEBALN
CC(C)(C)OC(=O)N[C@H](Cc1c[nH+]cn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)[O-]	ZINC000071788047	559149337	/nfs/dbraw/zinc/14/93/37/559149337.db2.gz	AHBPKGJUEPOXHK-GFCCVEGCSA-N	0	2	421.366	2.209	50	5		HEBALN
Cc1cccc(NC(=O)COc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)c1	ZINC000013544910	558842414	/nfs/dbraw/zinc/84/24/14/558842414.db2.gz	DRERXXIFEGSVDR-YFHOEESVSA-N	0	2	422.397	2.468	50	5		HEBALN
COc1cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)cc(OC)c1OC	ZINC000036190805	569108470	/nfs/dbraw/zinc/10/84/70/569108470.db2.gz	ZESRBNPTDXZXTG-UHFFFAOYSA-N	0	2	407.404	2.453	50	5		HEBALN
COc1ccc(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)cc1	ZINC000040115940	571173673	/nfs/dbraw/zinc/17/36/73/571173673.db2.gz	CNPRBALOWOHNRD-HIFRSBDPSA-N	0	2	409.395	2.239	50	5		HEBALN
CCNS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1	ZINC000032936755	520053414	/nfs/dbraw/zinc/05/34/14/520053414.db2.gz	HZYNSJYPSITJKC-UHFFFAOYSA-N	0	2	419.868	2.347	50	5		HEBALN
COC(=O)C1=C(C)NC(=O)[C@]1(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)F	ZINC000101153457	560788645	/nfs/dbraw/zinc/78/86/45/560788645.db2.gz	AVWUQUDANLSUBE-AWEZNQCLSA-N	0	2	416.337	2.494	50	5		HEBALN
COc1ccc(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)cc1	ZINC000040115942	571173610	/nfs/dbraw/zinc/17/36/10/571173610.db2.gz	CNPRBALOWOHNRD-ZFWWWQNUSA-N	0	2	409.395	2.239	50	5		HEBALN
CC[C@H](C)NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000005940735	568831081	/nfs/dbraw/zinc/83/10/81/568831081.db2.gz	UJEMJWCUXDKDDW-LBPRGKRZSA-N	0	2	413.477	2.472	50	5		HEBALN
O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc([N+](=O)[O-])c(O)c1	ZINC000012771115	568951896	/nfs/dbraw/zinc/95/18/96/568951896.db2.gz	OOIGVSOXANJYBB-UHFFFAOYSA-N	0	2	419.459	2.405	50	5		HEBALN
O=C(COc1ccccc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-])Nc1ccccc1	ZINC000013544918	558842360	/nfs/dbraw/zinc/84/23/60/558842360.db2.gz	WZPAIXBGNXLFOX-KHPPLWFESA-N	0	2	408.370	2.159	50	5		HEBALN
O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2ccccn2)[C@@](O)(C(F)(F)F)N1	ZINC000005525225	560604909	/nfs/dbraw/zinc/60/49/09/560604909.db2.gz	TUVHGKFBTZZXMO-WOSRLPQWSA-N	0	2	410.308	2.094	50	5		HEBALN
COc1ccc(NS(=O)(=O)c2cc3c4c(c2)CCCN4C(=O)C3)c([N+](=O)[O-])c1	ZINC000004270355	568955674	/nfs/dbraw/zinc/95/56/74/568955674.db2.gz	XFKSUNVOJXVWTM-UHFFFAOYSA-N	0	2	403.416	2.240	50	5		HEBALN
CS(=O)(=O)c1ccc([S@](=O)CC(=O)Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1	ZINC000006274892	557697465	/nfs/dbraw/zinc/69/74/65/557697465.db2.gz	URAUTQXEKHNNHE-VWLOTQADSA-N	0	2	417.848	2.365	50	5		HEBALN
O=C1N[C@H](c2ccc([N+](=O)[O-])cc2)C(=C(O)c2ccccn2)[C@@](O)(C(F)(F)F)N1	ZINC000005525227	560604877	/nfs/dbraw/zinc/60/48/77/560604877.db2.gz	TUVHGKFBTZZXMO-XJKCOSOUSA-N	0	2	410.308	2.094	50	5		HEBALN
COCc1nnc(-n2ccc3nc4ccn(Cc5ccccc5)c(=O)c4cc3c2=O)[nH]1	ZINC000040399004	523163624	/nfs/dbraw/zinc/16/36/24/523163624.db2.gz	FGDKSTGSMYPLLD-UHFFFAOYSA-N	0	2	414.425	2.013	50	5		HEBALN
Cc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])cc1C	ZINC000028195822	568781991	/nfs/dbraw/zinc/78/19/91/568781991.db2.gz	CJHULUHVYNHZCR-UHFFFAOYSA-N	0	2	413.477	2.263	50	5		HEBALN
Cc1cc2c(nc(C)n(NC(=O)c3ccc(Cn4cc([N+](=O)[O-])cn4)o3)c2=O)s1	ZINC000002778671	568807815	/nfs/dbraw/zinc/80/78/15/568807815.db2.gz	CYJZZXSACMQNQY-UHFFFAOYSA-N	0	2	414.403	2.205	50	5		HEBALN
COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(O)c([N+](=O)[O-])c1	ZINC000034924589	568832869	/nfs/dbraw/zinc/83/28/69/568832869.db2.gz	JWEMRJPDJWWPNW-QGZVFWFLSA-N	0	2	423.389	2.223	50	5		HEBALN
COC(=O)[C@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC)c1cc(F)ccc1F	ZINC000058316799	568910973	/nfs/dbraw/zinc/91/09/73/568910973.db2.gz	JTGFYYSFFJQIRC-OAHLLOKOSA-N	0	2	416.358	2.074	50	5		HEBALN
CC(C)(C)OC(=O)N[C@H](Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c[nH+]1)C(=O)[O-]	ZINC000002384951	569390244	/nfs/dbraw/zinc/39/02/44/569390244.db2.gz	KPGVUOQMOHGHEW-GFCCVEGCSA-N	0	2	421.366	2.209	50	5		HEBALN
COc1ccc(NC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)cc1	ZINC000040115944	571173656	/nfs/dbraw/zinc/17/36/56/571173656.db2.gz	CNPRBALOWOHNRD-UKRRQHHQSA-N	0	2	409.395	2.239	50	5		HEBALN
CS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc21	ZINC000009569518	132234458	/nfs/dbraw/zinc/23/44/58/132234458.db2.gz	XJPXFLULMVWLPE-UHFFFAOYSA-N	0	2	411.461	2.108	50	5		HEBALN
Cc1ccc(NS(=O)(=O)c2ccsc2[N+](=O)[O-])cc1S(=O)(=O)N(C)C	ZINC000170617716	569247806	/nfs/dbraw/zinc/24/78/06/569247806.db2.gz	IKJVEOLBJPCZRE-UHFFFAOYSA-N	0	2	405.479	2.016	50	5		HEBALN
COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@H]3C[C@H]3[N+](=O)[O-])ccc2OC)cc1	ZINC000040115985	571173588	/nfs/dbraw/zinc/17/35/88/571173588.db2.gz	UNHZZMSAVICITL-LSDHHAIUSA-N	0	2	421.431	2.108	50	5		HEBALN
CS(=O)(=O)c1ccc([S@@](=O)CC(=O)Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1	ZINC000006274891	569036529	/nfs/dbraw/zinc/03/65/29/569036529.db2.gz	URAUTQXEKHNNHE-RUZDIDTESA-N	0	2	417.848	2.365	50	5		HEBALN
COC(=O)C1=C(C)NC(=O)[C@@]1(Nc1nc2ccc([N+](=O)[O-])cc2s1)C(F)(F)F	ZINC000101153456	560788650	/nfs/dbraw/zinc/78/86/50/560788650.db2.gz	AVWUQUDANLSUBE-CQSZACIVSA-N	0	2	416.337	2.494	50	5		HEBALN
CCC(=O)N1N=C(c2c(O)[nH]c(=S)n(C)c2=O)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101765812	560799442	/nfs/dbraw/zinc/79/94/42/560799442.db2.gz	XYGWGUZWNWBLOF-LBPRGKRZSA-N	0	2	403.420	2.144	50	5		HEBALN
CCC(=O)N1N=C(c2c(=O)[nH]c(=S)n(C)c2O)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101765812	560799444	/nfs/dbraw/zinc/79/94/44/560799444.db2.gz	XYGWGUZWNWBLOF-LBPRGKRZSA-N	0	2	403.420	2.144	50	5		HEBALN
COc1ccc(NS(=O)(=O)c2cc(NC(=O)[C@@H]3C[C@@H]3[N+](=O)[O-])ccc2OC)cc1	ZINC000040115978	571173585	/nfs/dbraw/zinc/17/35/85/571173585.db2.gz	UNHZZMSAVICITL-CABCVRRESA-N	0	2	421.431	2.108	50	5		HEBALN
CCC(=O)N1N=C(c2c(O)n(C)c(=S)n(C)c2=O)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101765739	560799587	/nfs/dbraw/zinc/79/95/87/560799587.db2.gz	OLCCIUSILARRNW-ZDUSSCGKSA-N	0	2	417.447	2.155	50	5		HEBALN
COC(=O)[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1OC)c1cc(F)ccc1F	ZINC000058316792	568911008	/nfs/dbraw/zinc/91/10/08/568911008.db2.gz	JTGFYYSFFJQIRC-HNNXBMFYSA-N	0	2	416.358	2.074	50	5		HEBALN
COCc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2OC)cc2c1OCOC2	ZINC000040150879	571199084	/nfs/dbraw/zinc/19/90/84/571199084.db2.gz	HEOUMIJFUCFBOQ-UHFFFAOYSA-N	0	2	410.404	2.417	50	5		HEBALN
Cc1ccc(NS(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2[N+](=O)[O-])c(C)c1	ZINC000028195809	558995593	/nfs/dbraw/zinc/99/55/93/558995593.db2.gz	QGATXUKQGZFQMF-UHFFFAOYSA-N	0	2	413.477	2.263	50	5		HEBALN
COCCNc1ccc([N+](=O)[O-])cc1C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1	ZINC000024745468	568461021	/nfs/dbraw/zinc/46/10/21/568461021.db2.gz	ATUPLFVWVORGKZ-UHFFFAOYSA-N	0	2	417.447	2.223	50	5		HEBALN
Cc1cc(=O)n2nc(CN(C(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3)[nH]c2n1	ZINC000015838479	569013717	/nfs/dbraw/zinc/01/37/17/569013717.db2.gz	AYLQROYWSCKOMG-UHFFFAOYSA-N	0	2	404.386	2.481	50	5		HEBALN
Cc1cccc(NC(=O)COc2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2)c1	ZINC000009234629	569392015	/nfs/dbraw/zinc/39/20/15/569392015.db2.gz	DRERXXIFEGSVDR-JXMROGBWSA-N	0	2	422.397	2.468	50	5		HEBALN
CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CC[NH+](C)CC3)c([O-])n2n1	ZINC000022854413	557838381	/nfs/dbraw/zinc/83/83/81/557838381.db2.gz	YDCPUJKVFKXSLI-OAHLLOKOSA-N	0	2	402.480	2.304	50	5		HEBALN
CCC(=O)N1N=C(c2c(O)n(C)c(=S)n(C)c2=O)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000101765742	560799456	/nfs/dbraw/zinc/79/94/56/560799456.db2.gz	OLCCIUSILARRNW-CYBMUJFWSA-N	0	2	417.447	2.155	50	5		HEBALN
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000002654407	568797615	/nfs/dbraw/zinc/79/76/15/568797615.db2.gz	CMLJIOKSJUHBIN-UHFFFAOYSA-N	0	2	411.461	2.180	50	5		HEBALN