smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(NC(=S)Nc1cc(Cl)cc(Cl)c1O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000009064934	554884466	/nfs/dbraw/zinc/88/44/66/554884466.db2.gz	FETXVPJTYYGZIV-UHFFFAOYSA-N	0	1	455.323	4.334	40	5		JIBBMN
COc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)c1O	ZINC000106724370	569855103	/nfs/dbraw/zinc/85/51/03/569855103.db2.gz	ICTGJTBBBPFWND-CHHVJCJISA-N	0	1	465.281	4.308	40	5		JIBBMN
COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(N(C)C)cc3)C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN32)cc1	ZINC000002212608	523776061	/nfs/dbraw/zinc/77/60/61/523776061.db2.gz	YKPVISPEXRXLGY-CQJMVLFOSA-N	0	1	470.529	4.146	40	5		JIBBMN
COc1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1OC	ZINC000008972039	554844377	/nfs/dbraw/zinc/84/43/77/554844377.db2.gz	GGDLLVHIXFVNHN-ROHNOIKCSA-N	0	1	457.486	4.089	40	5		JIBBMN
CCc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000017950086	556272630	/nfs/dbraw/zinc/27/26/30/556272630.db2.gz	INKGUAIAJDNUEY-VJBWXMMDSA-N	0	1	461.449	4.347	40	5		JIBBMN
COc1cccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c1	ZINC000101094959	569782338	/nfs/dbraw/zinc/78/23/38/569782338.db2.gz	TVXUPODSUZCLEI-FKBYEOEOSA-N	0	1	479.876	4.308	40	5		JIBBMN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2C)cc1	ZINC000408705824	570024817	/nfs/dbraw/zinc/02/48/17/570024817.db2.gz	ODYCZMYDXWGSFV-UHFFFAOYSA-N	0	1	495.966	4.467	40	5		JIBBMN
O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1cc([N+](=O)[O-])ccc1Cl	ZINC000408543762	570192286	/nfs/dbraw/zinc/19/22/86/570192286.db2.gz	QBHLBDGZBNRANT-UHFFFAOYSA-N	0	1	484.719	4.232	40	5		JIBBMN
CC(=O)[C@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12	ZINC000008974856	554846327	/nfs/dbraw/zinc/84/63/27/554846327.db2.gz	WVFGNIMBQFZYTP-MEWSVHOLSA-N	0	1	479.492	4.157	40	5		JIBBMN
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)c(OC)c1	ZINC000409173897	570155964	/nfs/dbraw/zinc/15/59/64/570155964.db2.gz	OUMHPJBKCWBTBE-AWNIVKPZSA-N	0	1	483.502	4.065	40	5		JIBBMN
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000409173763	570155981	/nfs/dbraw/zinc/15/59/81/570155981.db2.gz	RMWBDHJSSTTZSM-UHFFFAOYSA-N	0	1	495.966	4.467	40	5		JIBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409179286	570158295	/nfs/dbraw/zinc/15/82/95/570158295.db2.gz	QWJPPKKAVGXZHX-IUXPMGMMSA-N	0	1	491.909	4.336	40	5		JIBBMN
CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@H]2c1cc(OCC)c(O)c([N+](=O)[O-])c1	ZINC000261361954	570167437	/nfs/dbraw/zinc/16/74/37/570167437.db2.gz	FBMADJPGCWFXCH-NRFANRHFSA-O	0	1	484.558	4.404	40	5		JIBBMN
COc1ccc(S(=O)(=O)c2c(C)c(NC(=O)c3ccc([N+](=O)[O-])cc3)cc(C)c2O)cc1	ZINC000026786931	556263326	/nfs/dbraw/zinc/26/33/26/556263326.db2.gz	WXTHDHFWFDVDTB-UHFFFAOYSA-N	0	1	456.476	4.011	40	5		JIBBMN
O=C(CSc1nc(-c2ccccc2O)n[nH]1)N(Cc1cccs1)c1cccc([N+](=O)[O-])c1	ZINC000012482534	555985742	/nfs/dbraw/zinc/98/57/42/555985742.db2.gz	BGSUEAWTFAQNTL-UHFFFAOYSA-N	0	1	467.532	4.473	40	5		JIBBMN
O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1cc(Br)cc(Br)c1O	ZINC000408841212	570053686	/nfs/dbraw/zinc/05/36/86/570053686.db2.gz	DCFCMGUOQBSOPN-AWNIVKPZSA-N	0	1	468.057	4.170	40	5		JIBBMN
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c1	ZINC000408908768	570071663	/nfs/dbraw/zinc/07/16/63/570071663.db2.gz	YOMPFXMYLDYVKR-UHFFFAOYSA-N	0	1	475.548	4.122	40	5		JIBBMN
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000408927342	570078950	/nfs/dbraw/zinc/07/89/50/570078950.db2.gz	ZOVBZGYCPMBSMQ-UHFFFAOYSA-N	0	1	455.492	4.273	40	5		JIBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409159466	570151577	/nfs/dbraw/zinc/15/15/77/570151577.db2.gz	ZZIWFECTJSYMAL-PXNMLYILSA-N	0	1	477.882	4.028	40	5		JIBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409170367	570154719	/nfs/dbraw/zinc/15/47/19/570154719.db2.gz	VODRIFOSFACHRD-SXGWCWSVSA-N	0	1	477.882	4.028	40	5		JIBBMN
COc1ccc(-c2n[nH]c(SCC(=O)Nc3c(Cl)cc([N+](=O)[O-])cc3Cl)n2)cc1	ZINC000408545472	570192814	/nfs/dbraw/zinc/19/28/14/570192814.db2.gz	RBVGWYXBOSVZLI-UHFFFAOYSA-N	0	1	454.295	4.426	40	5		JIBBMN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1	ZINC000408705248	570024539	/nfs/dbraw/zinc/02/45/39/570024539.db2.gz	AKPOQUTWJYHRPI-UHFFFAOYSA-N	0	1	481.939	4.158	40	5		JIBBMN
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)c(OC)c1	ZINC000408563120	570202106	/nfs/dbraw/zinc/20/21/06/570202106.db2.gz	IYAPUYKOSKSKNF-UHFFFAOYSA-N	0	1	491.909	4.319	40	5		JIBBMN
COc1cccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c1	ZINC000018213113	556311542	/nfs/dbraw/zinc/31/15/42/556311542.db2.gz	TVXUPODSUZCLEI-FSSWDIPSSA-N	0	1	479.876	4.308	40	5		JIBBMN
Cc1ccc(C)c(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)c1	ZINC000408703077	570022968	/nfs/dbraw/zinc/02/29/68/570022968.db2.gz	MQMBRTBCLJYJAE-UHFFFAOYSA-N	0	1	475.548	4.122	40	5		JIBBMN
COc1ccc([C@@H]2C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1OC	ZINC000008972042	554844215	/nfs/dbraw/zinc/84/42/15/554844215.db2.gz	GGDLLVHIXFVNHN-RCTAOEEJSA-N	0	1	457.486	4.089	40	5		JIBBMN
Cc1cc(C)c(NC(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)c([N+](=O)[O-])c1	ZINC000019927883	555542808	/nfs/dbraw/zinc/54/28/08/555542808.db2.gz	FOIYYCRHJNAHDI-UHFFFAOYSA-N	0	1	462.329	4.490	40	5		JIBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409224935	570175721	/nfs/dbraw/zinc/17/57/21/570175721.db2.gz	NZYBXIQDACKBMX-APSNUPSMSA-N	0	1	495.872	4.167	40	5		JIBBMN
C[C@@]12C[C@@H](CC(C)(C)C1)N1c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4ccccc4)C3=O)[C@@H]12	ZINC000009186227	554958605	/nfs/dbraw/zinc/95/86/05/554958605.db2.gz	AODBAAYJCSXDOF-TUVLUGLVSA-N	0	1	488.544	4.194	40	5		JIBBMN
O=[N+]([O-])c1ccc2c(c1)Cc1c-2cc(I)c(O)c1I	ZINC000004964009	554484176	/nfs/dbraw/zinc/48/41/76/554484176.db2.gz	PMICNJGGSYOXMX-UHFFFAOYSA-N	0	1	479.011	4.081	40	5		JIBBMN
Cc1ccc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cc1[N+](=O)[O-]	ZINC000032116660	556424509	/nfs/dbraw/zinc/42/45/09/556424509.db2.gz	DIDMSTHBJSKBOD-UHFFFAOYSA-N	0	1	489.145	4.261	40	5		JIBBMN
CCc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000102749453	569820714	/nfs/dbraw/zinc/82/07/14/569820714.db2.gz	INKGUAIAJDNUEY-XPWALMASSA-N	0	1	461.449	4.347	40	5		JIBBMN
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc2)c1	ZINC000408563786	570202327	/nfs/dbraw/zinc/20/23/27/570202327.db2.gz	PTTMTWAVILWIPN-UHFFFAOYSA-N	0	1	491.909	4.319	40	5		JIBBMN
COc1ccc(Cl)cc1-c1n[nH]c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)n1	ZINC000019929202	555545750	/nfs/dbraw/zinc/54/57/50/555545750.db2.gz	QJTWWWUDTYSIMB-UHFFFAOYSA-N	0	1	454.295	4.426	40	5		JIBBMN
CC(=O)Nc1cccc(-c2n[nH]c(SCC(=O)c3cc([N+](=O)[O-])ccc3Br)n2)c1	ZINC000408675395	570010268	/nfs/dbraw/zinc/01/02/68/570010268.db2.gz	XSSPIPFIZNQOTL-UHFFFAOYSA-N	0	1	476.312	4.076	40	5		JIBBMN
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000408706134	570024987	/nfs/dbraw/zinc/02/49/87/570024987.db2.gz	VTNXCKAVWKHYID-UHFFFAOYSA-N	0	1	495.966	4.467	40	5		JIBBMN
COc1cc(/C=C2/SC(=O)N(Cc3cccc(Br)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409156353	570150758	/nfs/dbraw/zinc/15/07/58/570150758.db2.gz	SAVMMYGDYISFRF-OVCLIPMQSA-N	0	1	465.281	4.308	40	5		JIBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409152630	570149498	/nfs/dbraw/zinc/14/94/98/570149498.db2.gz	KPXUWXYNMLPRAE-MFOYZWKCSA-N	0	1	489.531	4.096	40	5		JIBBMN
COc1cc([C@@H]2Nc3ccccc3-c3c(=O)[n-]c(SCc4ccccc4)n[n+]32)cc([N+](=O)[O-])c1O	ZINC000261366156	570169407	/nfs/dbraw/zinc/16/94/07/570169407.db2.gz	XQXPFTOFNFECOQ-JOCHJYFZSA-O	0	1	490.521	4.024	40	5		JIBBMN
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c(OC)c1	ZINC000408577216	570206139	/nfs/dbraw/zinc/20/61/39/570206139.db2.gz	XHQDZRCQWKPKON-UHFFFAOYSA-N	0	1	491.909	4.319	40	5		JIBBMN
CCOC(=O)c1ccc(N2CCN(CC)CC2)c(NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1	ZINC000020608880	195182250	/nfs/dbraw/zinc/18/22/50/195182250.db2.gz	FCJRZSLHJKKVFS-UXBLZVDNSA-N	0	1	486.956	4.219	40	5		JIBBMN
CCOc1cc(/C=C2\SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc([N+](=O)[O-])c1O	ZINC000106738717	569855326	/nfs/dbraw/zinc/85/53/26/569855326.db2.gz	WYDCTBVFGUIZGX-ZWSORDCHSA-N	0	1	478.866	4.318	40	5		JIBBMN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2c(C)cccc2C)cc1	ZINC000408706200	570025086	/nfs/dbraw/zinc/02/50/86/570025086.db2.gz	XBCSEVRMPNUCIV-UHFFFAOYSA-N	0	1	475.548	4.122	40	5		JIBBMN
COc1cc([N+](=O)[O-])cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)c1O	ZINC000408868184	570058691	/nfs/dbraw/zinc/05/86/91/570058691.db2.gz	NXMYRRZUFLNHBG-UUASQNMZSA-N	0	1	497.407	4.003	40	5		JIBBMN
COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)cc3)C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN32)cc1	ZINC000002235657	554107595	/nfs/dbraw/zinc/10/75/95/554107595.db2.gz	FHSJOLPRYSEWQK-QORCZRPOSA-N	0	1	457.486	4.089	40	5		JIBBMN
CC(=O)[C@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N12	ZINC000008974854	554846306	/nfs/dbraw/zinc/84/63/06/554846306.db2.gz	WVFGNIMBQFZYTP-YKKMPQLRSA-N	0	1	479.492	4.157	40	5		JIBBMN
COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1	ZINC000014152510	555708215	/nfs/dbraw/zinc/70/82/15/555708215.db2.gz	FVNSRZDPGWGBEM-UHFFFAOYSA-N	0	1	454.295	4.426	40	5		JIBBMN
COC(=O)c1c(C)nc(C)c(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)c1-c1cccc([N+](=O)[O-])c1	ZINC000077286576	569705515	/nfs/dbraw/zinc/70/55/15/569705515.db2.gz	DFWOMDUVXAUTRY-QFIPXVFZSA-N	0	1	489.528	4.492	40	5	in-vitro	JIBBMN
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)cc1	ZINC000039761020	569811677	/nfs/dbraw/zinc/81/16/77/569811677.db2.gz	MORMZVPSZJZCLA-UHFFFAOYSA-N	0	1	495.542	4.475	40	5		JIBBMN
COc1cc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000106724560	569855116	/nfs/dbraw/zinc/85/51/16/569855116.db2.gz	IOXVNPOHKQQYJH-NVNXTCNLSA-N	0	1	465.281	4.308	40	5		JIBBMN
O=C(CSc1nc(-c2cc(Br)ccc2O)n[nH]1)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000408544285	570192365	/nfs/dbraw/zinc/19/23/65/570192365.db2.gz	VBBCMHGIQUSPNV-UHFFFAOYSA-N	0	1	484.719	4.232	40	5		JIBBMN
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000108093732	569858583	/nfs/dbraw/zinc/85/85/83/569858583.db2.gz	SXBKBOJMHLOBOX-UHFFFAOYSA-N	0	1	481.939	4.158	40	5		JIBBMN
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)cc1C	ZINC000408906551	570070870	/nfs/dbraw/zinc/07/08/70/570070870.db2.gz	HEBFHCOLHLPQGH-UHFFFAOYSA-N	0	1	475.548	4.122	40	5		JIBBMN
COc1cc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)ccc1[N+](=O)[O-]	ZINC000408553805	570196024	/nfs/dbraw/zinc/19/60/24/570196024.db2.gz	BYCFWAAJKRSLSB-UHFFFAOYSA-N	0	1	454.295	4.426	40	5		JIBBMN
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1[N+](=O)[O-]	ZINC000016124696	556126880	/nfs/dbraw/zinc/12/68/80/556126880.db2.gz	ITXGBVQGJITQFR-UHFFFAOYSA-N	0	1	481.939	4.158	40	5		JIBBMN
Cc1cc(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)ccc1[N+](=O)[O-]	ZINC000032116391	556423240	/nfs/dbraw/zinc/42/32/40/556423240.db2.gz	AXGMHOXEKPIEHD-UHFFFAOYSA-N	0	1	489.145	4.261	40	5		JIBBMN
COc1cc(/C=C2/SC(=O)N(Cc3ccccc3Br)C2=O)cc([N+](=O)[O-])c1O	ZINC000215065785	569877173	/nfs/dbraw/zinc/87/71/73/569877173.db2.gz	QEAYLGMQEFOHLD-OVCLIPMQSA-N	0	1	465.281	4.308	40	5		JIBBMN
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)c1	ZINC000408924597	570078156	/nfs/dbraw/zinc/07/81/56/570078156.db2.gz	KOAVQPDVBOGTAD-LHHJGKSTSA-N	0	1	483.502	4.065	40	5		JIBBMN
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)c1	ZINC000408562553	570201860	/nfs/dbraw/zinc/20/18/60/570201860.db2.gz	AVNDVPVIMPAEEQ-UHFFFAOYSA-N	0	1	491.909	4.319	40	5		JIBBMN
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1	ZINC000408924729	570078149	/nfs/dbraw/zinc/07/81/49/570078149.db2.gz	LVSGMXCNVSUMST-UHFFFAOYSA-N	0	1	455.492	4.273	40	5		JIBBMN
COc1ccc([C@H]2C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN3[C@@H]2C(=O)c2ccccc2)cc1OC	ZINC000008972044	554844294	/nfs/dbraw/zinc/84/42/94/554844294.db2.gz	GGDLLVHIXFVNHN-JBXUNAHCSA-N	0	1	457.486	4.089	40	5		JIBBMN
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1Cl	ZINC000107972523	569858174	/nfs/dbraw/zinc/85/81/74/569858174.db2.gz	WXNBQIAGWASYQV-UHFFFAOYSA-N	0	1	481.939	4.158	40	5		JIBBMN
COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(OC)cc3)C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN32)cc1	ZINC000008971439	554844011	/nfs/dbraw/zinc/84/40/11/554844011.db2.gz	FHSJOLPRYSEWQK-JBXUNAHCSA-N	0	1	457.486	4.089	40	5		JIBBMN
CC(=O)Nc1ccc(-c2n[nH]c(SCC(=O)c3cc([N+](=O)[O-])ccc3Br)n2)cc1	ZINC000408675256	570010088	/nfs/dbraw/zinc/01/00/88/570010088.db2.gz	UGGJZUYDAADLEJ-UHFFFAOYSA-N	0	1	476.312	4.076	40	5		JIBBMN
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)cc1Cl	ZINC000408705386	570024543	/nfs/dbraw/zinc/02/45/43/570024543.db2.gz	DODHCXQZURCIFH-UHFFFAOYSA-N	0	1	495.966	4.467	40	5		JIBBMN
Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1	ZINC000009062416	554879922	/nfs/dbraw/zinc/87/99/22/554879922.db2.gz	YHQCEDKLQXKBKO-UHFFFAOYSA-N	0	1	479.474	4.006	40	5		JIBBMN
Cc1c(Cl)cccc1N1C(=O)C2=C(c3ccc([N+](=O)[O-])cc3)NN(c3ccccc3)[C@@H]2C1=O	ZINC000103769159	569837915	/nfs/dbraw/zinc/83/79/15/569837915.db2.gz	DAPJEZMBURUODK-UNMCSNQZSA-N	0	1	460.877	4.339	40	5		JIBBMN
O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c1cc(C(F)(F)F)cc2[N+](=O)[O-]	ZINC000141433347	569867482	/nfs/dbraw/zinc/86/74/82/569867482.db2.gz	BJDZBXGJNBMCAV-UHFFFAOYSA-N	0	1	456.490	4.286	40	5		JIBBMN
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc([N+](=O)[O-])cc3)cc2)c(OC)c1	ZINC000409175886	570156857	/nfs/dbraw/zinc/15/68/57/570156857.db2.gz	DBJAYJVHCWLCLB-LHHJGKSTSA-N	0	1	483.502	4.065	40	5		JIBBMN
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)cc1C	ZINC000014396787	555802514	/nfs/dbraw/zinc/80/25/14/555802514.db2.gz	JPNRHARRYRGBEW-UHFFFAOYSA-N	0	1	475.548	4.122	40	5		JIBBMN
COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)c1	ZINC000408905988	570070697	/nfs/dbraw/zinc/07/06/97/570070697.db2.gz	BVDOWJUURQJQGX-UHFFFAOYSA-N	0	1	491.909	4.319	40	5		JIBBMN
COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)n[nH]1	ZINC000408583225	570207211	/nfs/dbraw/zinc/20/72/11/570207211.db2.gz	SOFIPUFRCUGHAQ-UHFFFAOYSA-N	0	1	454.295	4.426	40	5		JIBBMN
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])ccc3C)cc2)c(C)c1	ZINC000014397311	555802925	/nfs/dbraw/zinc/80/29/25/555802925.db2.gz	MBTIEAGIHWMAKK-UHFFFAOYSA-N	0	1	475.548	4.122	40	5		JIBBMN
COc1cc(OC)cc(-c2n[nH]c(SCC(=O)c3cc([N+](=O)[O-])ccc3Br)n2)c1	ZINC000408675050	570009888	/nfs/dbraw/zinc/00/98/88/570009888.db2.gz	QBRMLSRBOYGQNV-UHFFFAOYSA-N	0	1	479.312	4.135	40	5		JIBBMN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1	ZINC000408702843	570022850	/nfs/dbraw/zinc/02/28/50/570022850.db2.gz	HUGPKNQYUQFVAG-UHFFFAOYSA-N	0	1	481.939	4.158	40	5		JIBBMN
Cc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)cc2)c(C)c1	ZINC000408921066	570077255	/nfs/dbraw/zinc/07/72/55/570077255.db2.gz	CJKCCCNXJIXQIH-UHFFFAOYSA-N	0	1	475.548	4.122	40	5		JIBBMN
COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3c(Cl)cc([N+](=O)[O-])cc3Cl)n2)c1	ZINC000019928929	555545195	/nfs/dbraw/zinc/54/51/95/555545195.db2.gz	YBGKGCDPQBTNEB-UHFFFAOYSA-N	0	1	484.321	4.435	40	5		JIBBMN
COc1ccc(S(=O)(=O)c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C)c(C)c2O)cc1	ZINC000026786998	556263289	/nfs/dbraw/zinc/26/32/89/556263289.db2.gz	BQDDUEGOXCLPQK-UHFFFAOYSA-N	0	1	456.476	4.011	40	5		JIBBMN
COc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3Cl)n[nH]2)c([N+](=O)[O-])c1	ZINC000014152508	555708172	/nfs/dbraw/zinc/70/81/72/555708172.db2.gz	XAYCYURORJMLMP-UHFFFAOYSA-N	0	1	454.295	4.426	40	5		JIBBMN
CC(=O)[C@@H]1C(=C(O)c2cccc([N+](=O)[O-])c2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21	ZINC000008974855	554846285	/nfs/dbraw/zinc/84/62/85/554846285.db2.gz	WVFGNIMBQFZYTP-KALPRAJFSA-N	0	1	479.492	4.157	40	5		JIBBMN
Cc1c(C(=O)NC(=S)Nc2cc(Br)c(O)c(Br)c2)cccc1[N+](=O)[O-]	ZINC000032116504	556423867	/nfs/dbraw/zinc/42/38/67/556423867.db2.gz	NHMKTSIWMKOHFA-UHFFFAOYSA-N	0	1	489.145	4.261	40	5		JIBBMN
COc1cccc([C@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)c1	ZINC000102738381	569818983	/nfs/dbraw/zinc/81/89/83/569818983.db2.gz	TVXUPODSUZCLEI-BHIFYINESA-N	0	1	479.876	4.308	40	5		JIBBMN
COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3cccc(C(F)(F)F)c3)C2=O)cc([N+](=O)[O-])c1O	ZINC000408874857	570060960	/nfs/dbraw/zinc/06/09/60/570060960.db2.gz	DMXIVHLDFOBWMX-CHHVJCJISA-N	0	1	497.407	4.003	40	5		JIBBMN
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1	ZINC000408921046	570077251	/nfs/dbraw/zinc/07/72/51/570077251.db2.gz	BVKJJVKLDGZCTD-MKMNVTDBSA-N	0	1	467.503	4.365	40	5		JIBBMN
Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1[N+](=O)[O-]	ZINC000409167762	570153898	/nfs/dbraw/zinc/15/38/98/570153898.db2.gz	MUYBRDJXKDHXDF-UHFFFAOYSA-N	0	1	481.939	4.158	40	5		JIBBMN
CCCCCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@H]2c1cc(OCC)c(O)c([N+](=O)[O-])c1	ZINC000261361955	570167424	/nfs/dbraw/zinc/16/74/24/570167424.db2.gz	FBMADJPGCWFXCH-OAQYLSRUSA-O	0	1	484.558	4.404	40	5		JIBBMN
COc1ccc(S(=O)(=O)c2c(C)c(NC(=O)c3cccc([N+](=O)[O-])c3)cc(C)c2O)cc1	ZINC000026787008	556263269	/nfs/dbraw/zinc/26/32/69/556263269.db2.gz	GGTNHOFAQVQHOQ-UHFFFAOYSA-N	0	1	456.476	4.011	40	5		JIBBMN
Cc1c(Cl)cccc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000033728591	569632233	/nfs/dbraw/zinc/63/22/33/569632233.db2.gz	NTXWXBABFSTSGK-UHFFFAOYSA-N	0	1	481.939	4.158	40	5		JIBBMN
CCc1ccc([C@H]2c3c(O)n(-c4ccc(F)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1	ZINC000101130523	569783967	/nfs/dbraw/zinc/78/39/67/569783967.db2.gz	INKGUAIAJDNUEY-VABKMULXSA-N	0	1	461.449	4.347	40	5		JIBBMN
COc1ccc(C)cc1NS(=O)(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1	ZINC000408562862	570201973	/nfs/dbraw/zinc/20/19/73/570201973.db2.gz	GEOROVZBINUINN-UHFFFAOYSA-N	0	1	455.492	4.273	40	5		JIBBMN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(C(C)C)cc3)C2=O)cc([N+](=O)[O-])c1O	ZINC000409329311	570203328	/nfs/dbraw/zinc/20/33/28/570203328.db2.gz	DMZRNSBZEQNDPY-ODLFYWEKSA-N	0	1	485.518	4.498	40	5		JIBBMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2)n1	ZINC000004773083	524592057	/nfs/dbraw/zinc/59/20/57/524592057.db2.gz	BFEFJXPKHRJDDG-UHFFFAOYSA-N	0	1	476.902	4.100	40	5		JIBBMN
COc1ccc(C(=O)[C@@H]2[C@@H](c3ccc(N(C)C)cc3)C([N+](=O)[O-])[C@@H]3c4ccccc4C=NN32)cc1	ZINC000009108556	554897228	/nfs/dbraw/zinc/89/72/28/554897228.db2.gz	YKPVISPEXRXLGY-SSUZURRFSA-N	0	1	470.529	4.146	40	5		JIBBMN
CCOc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc([N+](=O)[O-])c1O	ZINC000409232316	570178306	/nfs/dbraw/zinc/17/83/06/570178306.db2.gz	NWDQMWSVDYEYLY-CXUHLZMHSA-N	0	1	477.882	4.028	40	5		JIBBMN
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c1O	ZINC000409232618	570178489	/nfs/dbraw/zinc/17/84/89/570178489.db2.gz	RTRBBTFKKZNOMU-LZYBPNLTSA-N	0	1	477.882	4.028	40	5		JIBBMN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1	ZINC000014401760	555806837	/nfs/dbraw/zinc/80/68/37/555806837.db2.gz	UGEWINXLCOCYCJ-UHFFFAOYSA-N	0	1	481.939	4.158	40	5		JIBBMN
Cn1c(COc2ccc(Cl)cc2Cl)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1O	ZINC000408599984	569968263	/nfs/dbraw/zinc/96/82/63/569968263.db2.gz	QGFLMFYXNUCALY-UHFFFAOYSA-N	0	1	484.321	4.046	40	5		JIBBMN
N=C(Nc1ccc([N+](=O)[O-])cn1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	ZINC000225239353	569984870	/nfs/dbraw/zinc/98/48/70/569984870.db2.gz	ILBPZQFYCCZRCG-UHFFFAOYSA-N	0	1	452.465	4.022	40	5		JIBBMN
COc1cc([C@H]2Nc3ccccc3-c3c(=O)[n-]c(SCc4ccccc4)n[n+]32)cc([N+](=O)[O-])c1O	ZINC000261366157	570169336	/nfs/dbraw/zinc/16/93/36/570169336.db2.gz	XQXPFTOFNFECOQ-QFIPXVFZSA-O	0	1	490.521	4.024	40	5		JIBBMN
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)c(OC)c1	ZINC000408569725	570204493	/nfs/dbraw/zinc/20/44/93/570204493.db2.gz	XFXIQDMVFYEMLQ-UHFFFAOYSA-N	0	1	491.909	4.319	40	5		JIBBMN