smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1	ZINC000016995333	132357128	/nfs/dbraw/zinc/35/71/28/132357128.db2.gz	KFFPHOXYTVQCGS-CCQPRUGESA-N	-1	1	448.479	3.021	40	5		IGBBMM
CN1CCN(c2ccc([N+](=O)[O-])cc2/C=C(/Sc2nc3ccccc3[nH]2)C(=O)[O-])CC1	ZINC000408634783	557423299	/nfs/dbraw/zinc/42/32/99/557423299.db2.gz	UMZLQHOVUCWPNS-CPNJWEJPSA-N	-1	1	439.497	3.441	40	5		IGBBMM
O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1	ZINC000016183243	568872276	/nfs/dbraw/zinc/87/22/76/568872276.db2.gz	OHQJZGUTAFDIPH-KEYYUXOJSA-N	-1	1	443.765	3.352	40	5		IGBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(O[C@H](C)C(=O)NCC(C)C)cc1	ZINC000408590477	557420298	/nfs/dbraw/zinc/42/02/98/557420298.db2.gz	GZFRDNFPXWCTJV-OAHLLOKOSA-N	-1	1	435.502	3.244	40	5		IGBBMM
Cc1ccc(Nc2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC(=O)N3)cc1	ZINC000040400493	569501559	/nfs/dbraw/zinc/50/15/59/569501559.db2.gz	XMXQBJORQQWRGZ-OAHLLOKOSA-N	-1	1	448.439	3.103	40	5		IGBBMM
O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1	ZINC000020492481	527387680	/nfs/dbraw/zinc/38/76/80/527387680.db2.gz	SVKQOWQSKHPUKP-UHFFFAOYSA-N	-1	1	447.494	3.338	40	5		IGBBMM
O=C1N[C@@H](c2cccc([N+](=O)[O-])c2)C(=C([O-])c2ccc(Cl)cc2)[C@](O)(C(F)(F)F)N1	ZINC000036056655	526678267	/nfs/dbraw/zinc/67/82/67/526678267.db2.gz	OHQJZGUTAFDIPH-ZQIUZPCESA-N	-1	1	443.765	3.352	40	5		IGBBMM
CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000409330706	556637348	/nfs/dbraw/zinc/63/73/48/556637348.db2.gz	LEJXIVXJRXBROV-QPJJXVBHSA-N	-1	1	441.356	3.461	40	5		IGBBMM
COc1cc(OC)cc(-c2nc(SC(=Cc3cc([N+](=O)[O-])ccc3O)C(=O)[O-])n[nH]2)c1	ZINC000408633585	557423017	/nfs/dbraw/zinc/42/30/17/557423017.db2.gz	OAMDUXIJHGOVMP-PXNMLYILSA-N	-1	1	444.425	3.321	40	5		IGBBMM
Cc1[nH]c2nn(-c3nc4ccccc4s3)c([O-])c2c(=O)c1Cc1cccc([N+](=O)[O-])c1	ZINC000010152748	569299451	/nfs/dbraw/zinc/29/94/51/569299451.db2.gz	IKGKXFOHXGIUPM-UHFFFAOYSA-N	-1	1	433.449	3.424	40	5		IGBBMM
Cc1[nH]c2nn(-c3nc4ccccc4s3)c(=O)c-2c([O-])c1Cc1cccc([N+](=O)[O-])c1	ZINC000010152748	569299452	/nfs/dbraw/zinc/29/94/52/569299452.db2.gz	IKGKXFOHXGIUPM-UHFFFAOYSA-N	-1	1	433.449	3.424	40	5		IGBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1cccc([N+](=O)[O-])c1	ZINC000409333337	556637362	/nfs/dbraw/zinc/63/73/62/556637362.db2.gz	RYXAIRHTZSOHRO-VURMDHGXSA-N	-1	1	440.368	3.462	40	5		IGBBMM
COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C(=O)N1CCC(C)CC1	ZINC000408705597	556617738	/nfs/dbraw/zinc/61/77/38/556617738.db2.gz	JHHBVDBDCIEVFY-UHFFFAOYSA-N	-1	1	433.486	3.276	40	5		IGBBMM
O=C(COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1)Nc1cccc(F)c1	ZINC000408602193	557420723	/nfs/dbraw/zinc/42/07/23/557420723.db2.gz	AZSHXJMQNCKWOR-RMKNXTFCSA-N	-1	1	426.360	3.123	40	5		IGBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000409327326	556637379	/nfs/dbraw/zinc/63/73/79/556637379.db2.gz	JDLOPPOYCMKTEK-FPLPWBNLSA-N	-1	1	440.368	3.462	40	5		IGBBMM
O=[N+]([O-])c1ccc(NS(=O)(=O)c2ccccc2)cc1[N-]S(=O)(=O)c1ccccc1	ZINC000016491524	568914851	/nfs/dbraw/zinc/91/48/51/568914851.db2.gz	APHJVDDQMLKUEB-UHFFFAOYSA-N	-1	1	433.467	3.196	40	5		IGBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000409342618	557070302	/nfs/dbraw/zinc/07/03/02/557070302.db2.gz	BWGGAROEZHMNJK-UTCJRWHESA-N	-1	1	427.329	3.071	40	5		IGBBMM
C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)[C@@H]2C1	ZINC000016956825	569167166	/nfs/dbraw/zinc/16/71/66/569167166.db2.gz	VNMMVXQCNDNNJB-FAHJTYSBSA-N	-1	1	440.500	3.358	40	5		IGBBMM
C[C@@H](c1ccccc1)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C1=O	ZINC000009122779	132304989	/nfs/dbraw/zinc/30/49/89/132304989.db2.gz	RMCDXTYIXGQFFN-VNJOCVIMSA-N	-1	1	448.479	3.336	40	5		IGBBMM
Cc1c([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)NCC(C)C)cc2)cccc1[N+](=O)[O-]	ZINC000408597664	557420493	/nfs/dbraw/zinc/42/04/93/557420493.db2.gz	VRTPTABIWKTVKB-OAHLLOKOSA-N	-1	1	435.502	3.244	40	5		IGBBMM
Cc1[nH]c2nn(-c3nc4ccccc4s3)c([O-])c2c(=O)c1Cc1ccc([N+](=O)[O-])cc1	ZINC000014607079	557447612	/nfs/dbraw/zinc/44/76/12/557447612.db2.gz	UDZHGIGMUFTIQH-UHFFFAOYSA-N	-1	1	433.449	3.424	40	5		IGBBMM
Cc1[nH]c2nn(-c3nc4ccccc4s3)c(=O)c-2c([O-])c1Cc1ccc([N+](=O)[O-])cc1	ZINC000014607079	557447613	/nfs/dbraw/zinc/44/76/13/557447613.db2.gz	UDZHGIGMUFTIQH-UHFFFAOYSA-N	-1	1	433.449	3.424	40	5		IGBBMM
Cc1ccc(Nc2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)CC(=O)N3)cc1	ZINC000040400491	569501629	/nfs/dbraw/zinc/50/16/29/569501629.db2.gz	XMXQBJORQQWRGZ-HNNXBMFYSA-N	-1	1	448.439	3.103	40	5		IGBBMM
C[C@@H](c1ccccc1)N1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C1=O	ZINC000009122777	132304974	/nfs/dbraw/zinc/30/49/74/132304974.db2.gz	RMCDXTYIXGQFFN-PFTWBPNJSA-N	-1	1	448.479	3.336	40	5		IGBBMM
C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2C1	ZINC000009123007	132304984	/nfs/dbraw/zinc/30/49/84/132304984.db2.gz	KFFPHOXYTVQCGS-IJHUGTEESA-N	-1	1	448.479	3.021	40	5		IGBBMM
O=C(Nc1ccc([N+](=O)[O-])cc1[O-])c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2O)cc1	ZINC000012403148	562981848	/nfs/dbraw/zinc/98/18/48/562981848.db2.gz	LBKLWDAGXTUTST-UHFFFAOYSA-N	-1	1	438.352	3.419	40	5		IGBBMM
Cc1c([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NCC(C)C)cc2)cccc1[N+](=O)[O-]	ZINC000408597663	557421854	/nfs/dbraw/zinc/42/18/54/557421854.db2.gz	VRTPTABIWKTVKB-HNNXBMFYSA-N	-1	1	435.502	3.244	40	5		IGBBMM
COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1C(=O)N1CCCCC1	ZINC000408693526	556616095	/nfs/dbraw/zinc/61/60/95/556616095.db2.gz	YOUJWCCMEWJOLF-UHFFFAOYSA-N	-1	1	433.486	3.339	40	5		IGBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(O[C@@H](C)C(=O)NCC(C)C)cc1	ZINC000408590472	557420594	/nfs/dbraw/zinc/42/05/94/557420594.db2.gz	GZFRDNFPXWCTJV-HNNXBMFYSA-N	-1	1	435.502	3.244	40	5		IGBBMM
Cc1ccc(Nc2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC(=O)N3)cc1	ZINC000040400478	569501594	/nfs/dbraw/zinc/50/15/94/569501594.db2.gz	SVOVXGCPXLVVGJ-OAHLLOKOSA-N	-1	1	448.439	3.103	40	5		IGBBMM
COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1I	ZINC000409411108	557104179	/nfs/dbraw/zinc/10/41/79/557104179.db2.gz	CENMJFPLYKBXQP-UHFFFAOYSA-N	-1	1	448.238	3.317	40	5		IGBBMM
C[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)[C@@H]2C1	ZINC000009122990	132305038	/nfs/dbraw/zinc/30/50/38/132305038.db2.gz	VNMMVXQCNDNNJB-FKHUDQKESA-N	-1	1	440.500	3.153	40	5		IGBBMM
O=C(c1ccc([N+](=O)[O-])cc1)C1CCN(CCn2c(=O)c3ccccc3[n-]c2=S)CC1	ZINC000039013574	569470042	/nfs/dbraw/zinc/47/00/42/569470042.db2.gz	KKJOXLNCYXBXRS-UHFFFAOYSA-N	-1	1	438.509	3.188	40	5		IGBBMM
COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000409329297	556637306	/nfs/dbraw/zinc/63/73/06/556637306.db2.gz	DMADMUOGFAIROF-UITAMQMPSA-N	-1	1	440.368	3.462	40	5		IGBBMM
Cc1ccc(Nc2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2cc([N+](=O)[O-])ccc2C)CC(=O)N3)cc1	ZINC000040400476	569501599	/nfs/dbraw/zinc/50/15/99/569501599.db2.gz	SVOVXGCPXLVVGJ-HNNXBMFYSA-N	-1	1	448.439	3.103	40	5		IGBBMM