smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1cc(Cl)c2c(ccc3ccccc32)n1	ZINC000001740385	169753603	/nfs/dbraw/zinc/75/36/03/169753603.db2.gz	ZQSMZRDGDQIYOU-UHFFFAOYSA-N	0	0	285.730	4.218	40	5		CIBBRN
CCOc1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)cc1	ZINC000005464965	170101650	/nfs/dbraw/zinc/10/16/50/170101650.db2.gz	OMQWWRBNFWPIRR-ONEGZZNKSA-N	0	0	269.300	4.164	40	5		CIBBRN
Cc1c(C)c(=O)oc2c3c(ccc12)oc1ccccc13	ZINC000005811766	170142389	/nfs/dbraw/zinc/14/23/89/170142389.db2.gz	KSQINUQCATZCAZ-UHFFFAOYSA-N	0	0	264.280	4.309	40	5		CIBBRN
C[C@H]1CCCc2c(=O)oc3c4cccc(O)c4ccc3c21	ZINC000005836713	170145323	/nfs/dbraw/zinc/14/53/23/170145323.db2.gz	VSIBYLUZYNYFPG-JTQLQIEISA-N	0	0	280.323	4.092	40	5		CIBBRN
Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)C1CCCCC1	ZINC000006922028	170255408	/nfs/dbraw/zinc/25/54/08/170255408.db2.gz	MHQYWEBZHSWYFO-UHFFFAOYSA-N	0	0	296.754	4.075	40	5		CIBBRN
O=[N+]([O-])c1cc2ccccc2nc1C1CCCCC1	ZINC000013997913	170615375	/nfs/dbraw/zinc/61/53/75/170615375.db2.gz	LNDHNTBXDMCBSK-UHFFFAOYSA-N	0	0	256.305	4.191	40	5		CIBBRN
O=c1c2ccccc2c2c(c3ccccc31)[C@@H]1CC[C@H]2O1	ZINC000045069800	175300753	/nfs/dbraw/zinc/30/07/53/175300753.db2.gz	HAGGLUUJLKXOCR-IYBDPMFKSA-N	0	0	274.319	4.259	40	5		CIBBRN
Cc1c(Cl)c(Cl)c([N+](=O)[O-])cc1C(F)(F)F	ZINC000016158235	566936571	/nfs/dbraw/zinc/93/65/71/566936571.db2.gz	CDAGFTHJEWDKIZ-UHFFFAOYSA-N	0	0	274.025	4.229	40	5		CIBBRN
O=[N+]([O-])c1cccc(SNc2cccc(Cl)c2)c1	ZINC000001583411	566942160	/nfs/dbraw/zinc/94/21/60/566942160.db2.gz	DPILKUKHHKUWBU-UHFFFAOYSA-N	0	0	280.736	4.367	40	5		CIBBRN
CCOC(=O)c1cc2ccccc2c2ccccc12	ZINC000001757534	566962613	/nfs/dbraw/zinc/96/26/13/566962613.db2.gz	ARHQZWZBFKDLTQ-UHFFFAOYSA-N	0	0	250.297	4.170	40	5		CIBBRN
O=[N+]([O-])c1ccc2[nH]c3c(ccnc3-c3ccccc3)c2c1	ZINC000012940192	567116530	/nfs/dbraw/zinc/11/65/30/567116530.db2.gz	CSXDXDQRTCVJRZ-UHFFFAOYSA-N	0	0	289.294	4.291	40	5		CIBBRN
CCN(CC)c1ccc(-c2ccc([N+](=O)[O-])s2)s1	ZINC000019074594	567119285	/nfs/dbraw/zinc/11/92/85/567119285.db2.gz	OOBYBBHBWHDHEQ-UHFFFAOYSA-N	0	0	282.390	4.231	40	5		CIBBRN
COc1ccc2ccc3c(O)ccc4c3c2c1O[C@H]4C	ZINC000001597193	567839139	/nfs/dbraw/zinc/83/91/39/567839139.db2.gz	LAYMRGBOMIHPJO-VIFPVBQESA-N	0	0	266.296	4.161	40	5		CIBBRN
O=c1oc2ccc3ccccc3c2c2c1CCCCC2	ZINC000001730382	567842913	/nfs/dbraw/zinc/84/29/13/567842913.db2.gz	WMVRIWGGYZOVJU-UHFFFAOYSA-N	0	0	264.324	4.215	40	5		CIBBRN
CNc1cc2[nH+]c3cc(NC)c(C)cc3cc2cc1C	ZINC000004522516	567857712	/nfs/dbraw/zinc/85/77/12/567857712.db2.gz	VSHBCZABBLWCAA-UHFFFAOYSA-N	0	0	265.360	4.088	40	5		CIBBRN
Cc1c2sc3ccccc3c2c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000071789948	567915351	/nfs/dbraw/zinc/91/53/51/567915351.db2.gz	XEHKPGSYLOOCBE-UHFFFAOYSA-N	0	0	288.284	4.179	40	5		CIBBRN
COc1cc2cc3cc(OC)c(OC)cc3cc2cc1OC	ZINC000000391728	570307188	/nfs/dbraw/zinc/30/71/88/570307188.db2.gz	UFVANHITTCLBSC-UHFFFAOYSA-N	0	0	298.338	4.027	40	5		CIBBRN
CCc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC[C@H]2C	ZINC000001633866	570348826	/nfs/dbraw/zinc/34/88/26/570348826.db2.gz	KXMYSYVKOXDAII-SECBINFHSA-N	0	0	292.335	4.240	40	5		CIBBRN
CN(c1ccc(Cl)cc1[N+](=O)[O-])C1CCCCC1	ZINC000216772717	189706679	/nfs/dbraw/zinc/70/66/79/189706679.db2.gz	XFWUELMQQJOJAU-UHFFFAOYSA-N	0	0	268.744	4.017	40	5		CIBBRN
CN(C)C(=S)Oc1ccc2ccc3ccccc3c2c1	ZINC000001692849	169743638	/nfs/dbraw/zinc/74/36/38/169743638.db2.gz	VYAPLEHZGUYTIK-UHFFFAOYSA-N	0	0	281.380	4.218	40	5		CIBBRN
O=[N+]([O-])c1ccccc1Nc1cccc2ccccc21	ZINC000004824252	170024129	/nfs/dbraw/zinc/02/41/29/170024129.db2.gz	XCIQRKYIBMVCJK-UHFFFAOYSA-N	0	0	264.284	4.492	40	5		CIBBRN
O=[N+]([O-])c1ccc(-n2c3ccccc3c3ccccc32)nc1	ZINC000005332245	170086731	/nfs/dbraw/zinc/08/67/31/170086731.db2.gz	FUFPXFDEBOWAFY-UHFFFAOYSA-N	0	0	289.294	4.087	40	5		CIBBRN
CC(=O)OCc1cc2ccccc2c2ccccc12	ZINC000038676706	174151256	/nfs/dbraw/zinc/15/12/56/174151256.db2.gz	VVMQNOGTRIBCCS-UHFFFAOYSA-N	0	0	250.297	4.056	40	5		CIBBRN
Cc1noc(/C=C/c2ccc(-c3ccccc3)o2)c1[N+](=O)[O-]	ZINC000248013579	334293408	/nfs/dbraw/zinc/29/34/08/334293408.db2.gz	JLCDSLJAXRNTSO-CSKARUKUSA-N	0	0	296.282	4.322	40	5		CIBBRN
Cc1ccccc1Cn1cc(/C=C/[N+](=O)[O-])c2ccccc21	ZINC000000564099	566875752	/nfs/dbraw/zinc/87/57/52/566875752.db2.gz	QNJPBYCJUVQLDQ-ZHACJKMWSA-N	0	0	292.338	4.245	40	5		CIBBRN
O=[N+]([O-])c1cccc(-c2cn(-c3ccccc3)c(=S)o2)c1	ZINC000026442176	566942789	/nfs/dbraw/zinc/94/27/89/566942789.db2.gz	PLZDSXXHQVABBO-UHFFFAOYSA-N	0	0	298.323	4.375	40	5		CIBBRN
O=[N+]([O-])c1ccc(-c2cc3ccccc3nc2Cl)cc1	ZINC000001701638	566947489	/nfs/dbraw/zinc/94/74/89/566947489.db2.gz	LRRUYHJFACYCCX-UHFFFAOYSA-N	0	0	284.702	4.463	40	5		CIBBRN
O=[N+]([O-])c1cccc(/C=C/C=C\c2ccccc2)c1	ZINC000017418985	567063300	/nfs/dbraw/zinc/06/33/00/567063300.db2.gz	BGLYLUXCFVPGNA-DHPVUTNOSA-N	0	0	251.285	4.321	40	5		CIBBRN
CCOc1c2ccccc2c2ccccc2c1NC(C)=O	ZINC000001594861	567838897	/nfs/dbraw/zinc/83/88/97/567838897.db2.gz	FSUNYSDULAAHSV-UHFFFAOYSA-N	0	0	279.339	4.350	40	5		CIBBRN
CN(C)CC(=O)c1ccc2cc(Cl)c3ccccc3c2c1	ZINC000001676204	567841130	/nfs/dbraw/zinc/84/11/30/567841130.db2.gz	HAXFWBLKTHKLAL-UHFFFAOYSA-N	0	0	297.785	4.391	40	5		CIBBRN
O=C(Nc1ccc2nc3ccccc3nc2c1)c1ccccc1	ZINC000004428146	567857287	/nfs/dbraw/zinc/85/72/87/567857287.db2.gz	XQYXDHAVRKKOHV-UHFFFAOYSA-N	0	0	299.333	4.035	40	5		CIBBRN
Cc1cc2cc3cc(C)c(N(C)C)cc3[nH+]c2cc1N(C)C	ZINC000004522529	567857902	/nfs/dbraw/zinc/85/79/02/567857902.db2.gz	FUMKESQPLIMAHG-UHFFFAOYSA-N	0	0	293.414	4.137	40	5		CIBBRN
CCCCCC(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1C	ZINC000014258319	570286835	/nfs/dbraw/zinc/28/68/35/570286835.db2.gz	GBFONIKBJRSNBZ-UHFFFAOYSA-N	0	0	284.743	4.075	40	5		CIBBRN
Cc1noc(/C=C\c2cccc3ccccc23)c1[N+](=O)[O-]	ZINC000408541011	230406534	/nfs/dbraw/zinc/40/65/34/230406534.db2.gz	ATGDOPKWTUUAGM-KTKRTIGZSA-N	0	0	280.283	4.215	40	5		CIBBRN
O=[N+]([O-])c1ccc(-c2cccc3ccccc32)c([N+](=O)[O-])c1	ZINC000001686641	169742083	/nfs/dbraw/zinc/74/20/83/169742083.db2.gz	ZZWACSDTEINUKT-UHFFFAOYSA-N	0	0	294.266	4.323	40	5		CIBBRN
Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)[C@@H](C)C2(C)C	ZINC000002042177	169771166	/nfs/dbraw/zinc/77/11/66/169771166.db2.gz	UDZRTIJBYYLJRO-VIFPVBQESA-N	0	0	292.335	4.016	40	5		CIBBRN
O=[N+]([O-])c1ccccc1Nc1ccc2ccccc2c1	ZINC000004824251	170023721	/nfs/dbraw/zinc/02/37/21/170023721.db2.gz	OMKKINGVYOWYJD-UHFFFAOYSA-N	0	0	264.284	4.492	40	5		CIBBRN
COc1ccc2ccc3c(O)ccc4c3c2c1O[C@@H]4C	ZINC000005732875	170134932	/nfs/dbraw/zinc/13/49/32/170134932.db2.gz	LAYMRGBOMIHPJO-SECBINFHSA-N	0	0	266.296	4.161	40	5		CIBBRN
COC(=O)c1c2c(C)ccc(C)c2nc2c(C)ccc(C)c21	ZINC000005743153	170136292	/nfs/dbraw/zinc/13/62/92/170136292.db2.gz	DYGQJUDCWZEFMI-UHFFFAOYSA-N	0	0	293.366	4.408	40	5		CIBBRN
O=[N+]([O-])c1cccc(CSC2CCCCC2)c1	ZINC000005893590	170151331	/nfs/dbraw/zinc/15/13/31/170151331.db2.gz	UCAIGBJXZMTWHS-UHFFFAOYSA-N	0	0	251.351	4.161	40	5		CIBBRN
COc1ccc(C(=C(F)F)c2cccc([N+](=O)[O-])c2)cc1	ZINC000026897475	171502663	/nfs/dbraw/zinc/50/26/63/171502663.db2.gz	OUMGRCXDNNJZRT-UHFFFAOYSA-N	0	0	291.253	4.259	40	5		CIBBRN
O=[N+]([O-])c1ccccc1Oc1cccc(C(F)(F)F)c1	ZINC000001689066	566943857	/nfs/dbraw/zinc/94/38/57/566943857.db2.gz	CXEQIZCCTIZZPE-UHFFFAOYSA-N	0	0	283.205	4.406	40	5		CIBBRN
O=[N+]([O-])c1ccc(Sc2ccc3ccccc3c2)nc1	ZINC000022803639	567081495	/nfs/dbraw/zinc/08/14/95/567081495.db2.gz	TVNAJLHEMRYNTK-UHFFFAOYSA-N	0	0	282.324	4.294	40	5		CIBBRN
O=[N+]([O-])c1ccc(Cc2cccc(C(F)(F)F)c2)cc1	ZINC000002540386	567148954	/nfs/dbraw/zinc/14/89/54/567148954.db2.gz	BVMZOVZSFBBWPO-UHFFFAOYSA-N	0	0	281.233	4.204	40	5		CIBBRN
CCc1cc2cc3ccccc3cc2cc(CC)c1=O	ZINC000003847113	567853926	/nfs/dbraw/zinc/85/39/26/567853926.db2.gz	QRZPYHYOGDOIAP-UHFFFAOYSA-N	0	0	262.352	4.478	40	5		CIBBRN
O=c1cc(-c2cccnc2)oc2c3ccccc3ccc12	ZINC000013143019	567865417	/nfs/dbraw/zinc/86/54/17/567865417.db2.gz	RURRJHXFMININK-UHFFFAOYSA-N	0	0	273.291	4.008	40	5	in-vivo	CIBBRN
CC[C@H]([C@@H](CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-]	ZINC000001603208	570348423	/nfs/dbraw/zinc/34/84/23/570348423.db2.gz	WXJBKFJHCBQRSV-DLBZAZTESA-N	0	0	297.354	4.099	40	5		CIBBRN
Cc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1C(C)C	ZINC000001632837	570348748	/nfs/dbraw/zinc/34/87/48/570348748.db2.gz	GPDNXYYKQABKSP-UHFFFAOYSA-N	0	0	299.326	4.246	40	5		CIBBRN
CSc1cc(/C=C/c2ccccc2)ccc1[N+](=O)[O-]	ZINC000001723765	570349463	/nfs/dbraw/zinc/34/94/63/570349463.db2.gz	HEXLNVDKIYMFFY-BQYQJAHWSA-N	0	0	271.341	4.487	40	5		CIBBRN
C[C@@H]([C@H](c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-]	ZINC000001727639	570349481	/nfs/dbraw/zinc/34/94/81/570349481.db2.gz	OPKFRUDNTFRUSS-XHDPSFHLSA-N	0	0	275.735	4.137	40	5		CIBBRN
O=[N+]([O-])c1cccc(/C=C/c2ccnc3ccccc23)c1	ZINC000000357194	169616195	/nfs/dbraw/zinc/61/61/95/169616195.db2.gz	RJBVOOOQJOQIDP-CMDGGOBGSA-N	0	0	276.295	4.313	40	5		CIBBRN
O=c1c2ccc(Cl)cc2oc2ccc(Cl)cc21	ZINC000004742310	170009837	/nfs/dbraw/zinc/00/98/37/170009837.db2.gz	NOOUMCKTSHNIHX-UHFFFAOYSA-N	0	0	265.095	4.253	40	5		CIBBRN
Cc1nc2ccccc2c2c(=O)c3ccccc3sc12	ZINC000005724619	170133415	/nfs/dbraw/zinc/13/34/15/170133415.db2.gz	HSEYJWCMFXSRSZ-UHFFFAOYSA-N	0	0	277.348	4.271	40	5		CIBBRN
Cc1ccc(SCc2cccc([N+](=O)[O-])c2)cc1	ZINC000005794787	170140733	/nfs/dbraw/zinc/14/07/33/170140733.db2.gz	RKAFOYLGPONTJY-UHFFFAOYSA-N	0	0	259.330	4.196	40	5		CIBBRN
O=[N+]([O-])c1cccc(NCc2cccc3ccccc32)c1	ZINC000008141544	170321182	/nfs/dbraw/zinc/32/11/82/170321182.db2.gz	LJGUALXJZGQQRF-UHFFFAOYSA-N	0	0	278.311	4.360	40	5		CIBBRN
CC1=N/C(=C\c2c3ccccc3cc3ccccc32)C(=O)O1	ZINC000013925061	170607852	/nfs/dbraw/zinc/60/78/52/170607852.db2.gz	ANLSLCYCAINTSA-WQRHYEAKSA-N	0	0	287.318	4.309	40	5		CIBBRN
Cc1ccc2nc3c(ccc4nc5ccccc5nc43)nc2c1	ZINC000076495189	177029193	/nfs/dbraw/zinc/02/91/93/177029193.db2.gz	GLTASUVWLKVEKC-UHFFFAOYSA-N	0	0	296.333	4.188	40	5		CIBBRN
CC[C@]1(C)CC(C)(C)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c21	ZINC000002042176	566983651	/nfs/dbraw/zinc/98/36/51/566983651.db2.gz	UFEONCYVXYZMTF-OAHLLOKOSA-N	0	0	292.335	4.160	40	5		CIBBRN
COc1ccc(C)cc1Sc1ccc([N+](=O)[O-])cc1C	ZINC000001628071	566995935	/nfs/dbraw/zinc/99/59/35/566995935.db2.gz	SLVJXOZSSUGDLP-UHFFFAOYSA-N	0	0	289.356	4.371	40	5		CIBBRN
O=C(Cc1ccc([N+](=O)[O-])cc1)c1ccc2ccccc2c1	ZINC000169800162	567002411	/nfs/dbraw/zinc/00/24/11/567002411.db2.gz	JUDDKSUNWBMMAL-UHFFFAOYSA-N	0	0	291.306	4.173	40	5		CIBBRN
O=[N+]([O-])c1ccc(-c2cn(-c3ccc(Cl)cc3)cn2)cc1	ZINC000013219945	567116062	/nfs/dbraw/zinc/11/60/62/567116062.db2.gz	QTTWMQTWLLSYCK-UHFFFAOYSA-N	0	0	299.717	4.101	40	5		CIBBRN
CC(C)(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1	ZINC000057351247	567155419	/nfs/dbraw/zinc/15/54/19/567155419.db2.gz	OFTWLTJRDRNXQT-UHFFFAOYSA-N	0	0	295.342	4.436	40	5		CIBBRN
COC(OC)c1c2ccccc2cc2ccccc21	ZINC000001712187	567842009	/nfs/dbraw/zinc/84/20/09/567842009.db2.gz	DQFQCFJROVPBTA-UHFFFAOYSA-N	0	0	252.313	4.284	40	5		CIBBRN
COC(=O)/C=C\c1c2ccccc2cc2ccccc21	ZINC000017142923	567875017	/nfs/dbraw/zinc/87/50/17/567875017.db2.gz	VYQBJNASNJHPFC-KHPPLWFESA-N	0	0	262.308	4.179	40	5		CIBBRN
CC(=C\c1ccccc1)/C=C\c1onc(C)c1[N+](=O)[O-]	ZINC000408543205	567928030	/nfs/dbraw/zinc/92/80/30/567928030.db2.gz	NNYHVNQOMKXBLZ-QNRZBPGKSA-N	0	0	270.288	4.008	40	5		CIBBRN
Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)sc2c1	ZINC000059184725	570332284	/nfs/dbraw/zinc/33/22/84/570332284.db2.gz	YYVNJMDZXBHEAA-UHFFFAOYSA-N	0	0	270.313	4.180	40	5		CIBBRN
C[C@H]([C@H](c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-]	ZINC000001727640	570349458	/nfs/dbraw/zinc/34/94/58/570349458.db2.gz	OPKFRUDNTFRUSS-IAQYHMDHSA-N	0	0	275.735	4.137	40	5		CIBBRN
O=[N+]([O-])c1cc(Cl)ccc1Nc1ccc(F)cc1	ZINC000004933967	170042222	/nfs/dbraw/zinc/04/22/22/170042222.db2.gz	NUKDPCRPHAHOHC-UHFFFAOYSA-N	0	0	266.659	4.131	40	5		CIBBRN
O=[N+]([O-])c1cc(Cl)ccc1Nc1cccc(F)c1	ZINC000004933961	170042402	/nfs/dbraw/zinc/04/24/02/170042402.db2.gz	BTRHAEXRNXUURB-UHFFFAOYSA-N	0	0	266.659	4.131	40	5		CIBBRN
Cc1cc(/C=C\[N+](=O)[O-])c(C)c2c3ccccc3oc21	ZINC000005004188	170053707	/nfs/dbraw/zinc/05/37/07/170053707.db2.gz	XLUCTGIWZIXUMB-FPLPWBNLSA-N	0	0	267.284	4.450	40	5		CIBBRN
Cc1ccc(Nc2ccc(Cl)cc2[N+](=O)[O-])cc1	ZINC000005553785	170112452	/nfs/dbraw/zinc/11/24/52/170112452.db2.gz	SUAVQNKCVPAKGY-UHFFFAOYSA-N	0	0	262.696	4.300	40	5		CIBBRN
Cc1ccc(S/C=C(/c2ccccc2)[N+](=O)[O-])cc1	ZINC000006426943	170200413	/nfs/dbraw/zinc/20/04/13/170200413.db2.gz	MROSMNSCUHRAPD-PTNGSMBKSA-N	0	0	271.341	4.362	40	5		CIBBRN
[NH3+][C@@H](CC(=O)[O-])c1c2ccccc2c(Cl)c2ccccc21	ZINC000044216239	175154264	/nfs/dbraw/zinc/15/42/64/175154264.db2.gz	WRWASQSTTXXUSQ-AWEZNQCLSA-N	0	0	299.757	4.121	40	5		CIBBRN
Cc1cccc(C(C)C)c1NC(=O)c1cccc([N+](=O)[O-])c1	ZINC000000562973	534645912	/nfs/dbraw/zinc/64/59/12/534645912.db2.gz	GCLBPHIFQFAHJG-UHFFFAOYSA-N	0	0	298.342	4.279	40	5		CIBBRN
c1ccc2c(c1)nc1c3cc4c(cn3ccc2-1)CCCC4	ZINC000001583788	566942058	/nfs/dbraw/zinc/94/20/58/566942058.db2.gz	UQVUEULZDJRMJR-UHFFFAOYSA-N	0	0	272.351	4.471	40	5	in-vitro	CIBBRN
O=[N+]([O-])c1cccc2c3ccnc(-c4ccccc4)c3[nH]c21	ZINC000012940200	567116383	/nfs/dbraw/zinc/11/63/83/567116383.db2.gz	MEILELXKOKOYFZ-UHFFFAOYSA-N	0	0	289.294	4.291	40	5		CIBBRN
O=c1c(O)c(-c2ccccc2)oc2ccc3ccccc3c21	ZINC000002545409	567904503	/nfs/dbraw/zinc/90/45/03/567904503.db2.gz	TZHXWYOGUNJXMS-UHFFFAOYSA-N	0	0	288.302	4.319	40	5		CIBBRN
Cc1c/c(=N/C(C)(C)C)nc2c3ccccc3c(Cl)cn12	ZINC000104230249	567916621	/nfs/dbraw/zinc/91/66/21/567916621.db2.gz	KKFXHGVCWNBJAU-HKWRFOASSA-N	0	0	299.805	4.149	40	5		CIBBRN
c1ccc(-c2nc3c([nH]2)c2cccnc2c2ncccc32)cc1	ZINC000137096654	570335883	/nfs/dbraw/zinc/33/58/83/570335883.db2.gz	OUDYQQMSEXVROM-UHFFFAOYSA-N	0	0	296.333	4.326	40	5		CIBBRN
O=[N+]([O-])c1cccc(C(=C(F)F)c2ccccc2)c1	ZINC000026897483	570356873	/nfs/dbraw/zinc/35/68/73/570356873.db2.gz	UAHHBIXEADDGDL-UHFFFAOYSA-N	0	0	261.227	4.251	40	5		CIBBRN
O=[N+]([O-])C1=Cc2ccccc2O[C@H]1c1ccc(Cl)cc1	ZINC000000033975	169511140	/nfs/dbraw/zinc/51/11/40/169511140.db2.gz	NFORPLRIQSAXLB-HNNXBMFYSA-N	0	0	287.702	4.091	40	5		CIBBRN
C[C@H]1CCCCN1c1c(Cl)cc([N+](=O)[O-])cc1Cl	ZINC000045885795	134429362	/nfs/dbraw/zinc/42/93/62/134429362.db2.gz	GADZREDEBRVPCE-QMMMGPOBSA-N	0	0	289.162	4.280	40	5		CIBBRN
Cc1cc2oc3ccccc3c(=O)c2c(C)c1Cl	ZINC000004769112	170014257	/nfs/dbraw/zinc/01/42/57/170014257.db2.gz	CQMZFCUNKAAWKF-UHFFFAOYSA-N	0	0	258.704	4.216	40	5		CIBBRN
O=C(Nc1ccc2ccccc2c1[N+](=O)[O-])c1ccccc1	ZINC000004803656	170020025	/nfs/dbraw/zinc/02/00/25/170020025.db2.gz	LQKIJWZEGBTMHP-UHFFFAOYSA-N	0	0	292.294	4.000	40	5		CIBBRN
Cc1cc(C)c(NC(=O)c2cccc([N+](=O)[O-])c2C)c(C)c1	ZINC000005534668	170109761	/nfs/dbraw/zinc/10/97/61/170109761.db2.gz	DQUUHPJVOBQSGS-UHFFFAOYSA-N	0	0	298.342	4.081	40	5		CIBBRN
Cc1cccnc1/C=C/c1cc([N+](=O)[O-])ccc1Cl	ZINC000008618965	170343377	/nfs/dbraw/zinc/34/33/77/170343377.db2.gz	VLJMKGTVCQWPAY-QPJJXVBHSA-N	0	0	274.707	4.122	40	5		CIBBRN
COCCOc1ccc2cc3ccccc3cc2c1	ZINC000038875748	174158193	/nfs/dbraw/zinc/15/81/93/174158193.db2.gz	PNVXZUWPHORLCZ-UHFFFAOYSA-N	0	0	252.313	4.018	40	5		CIBBRN
Cc1ccc([N+](=O)[O-])cc1CSc1nc2ccccc2[nH]1	ZINC000004243578	566885348	/nfs/dbraw/zinc/88/53/48/566885348.db2.gz	CPPSBSILVSZRFJ-UHFFFAOYSA-N	0	0	299.355	4.072	40	5		CIBBRN
O=C1N=C(c2ccccc2)SC1c1ccc([N+](=O)[O-])cc1	ZINC000001866023	566971783	/nfs/dbraw/zinc/97/17/83/566971783.db2.gz	SVWPOMJWTYHGNX-UHFFFAOYSA-N	0	0	298.323	4.091	40	5		CIBBRN
CCc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC[C@@H]2C	ZINC000002041947	566984499	/nfs/dbraw/zinc/98/44/99/566984499.db2.gz	KXMYSYVKOXDAII-VIFPVBQESA-N	0	0	292.335	4.240	40	5		CIBBRN
O=[N+]([O-])c1ccc2nc(-c3c(F)cccc3Cl)oc2c1	ZINC000216868583	567154600	/nfs/dbraw/zinc/15/46/00/567154600.db2.gz	SSMFJCQRBVJFLL-UHFFFAOYSA-N	0	0	292.653	4.196	40	5		CIBBRN
Cc1c(Cl)cccc1-c1nc2ccc([N+](=O)[O-])cc2o1	ZINC000216743111	567155979	/nfs/dbraw/zinc/15/59/79/567155979.db2.gz	ZGVKPHPASDFLAU-UHFFFAOYSA-N	0	0	288.690	4.365	40	5		CIBBRN
O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2)cc1	ZINC000032271260	567188952	/nfs/dbraw/zinc/18/89/52/567188952.db2.gz	PYMCMCZNGHSQLC-UHFFFAOYSA-N	0	0	283.205	4.406	40	5		CIBBRN
CCOC(=O)c1cc(Cl)nc2ccc3ccccc3c21	ZINC000001740477	567843044	/nfs/dbraw/zinc/84/30/44/567843044.db2.gz	HGCGXRJYFVJVDU-UHFFFAOYSA-N	0	0	285.730	4.218	40	5		CIBBRN
Cc1noc(/C=C\c2ccc(C(C)C)cc2)c1[N+](=O)[O-]	ZINC000408545510	567928016	/nfs/dbraw/zinc/92/80/16/567928016.db2.gz	ZJQSYKOAXKXEDN-TWGQIWQCSA-N	0	0	272.304	4.185	40	5		CIBBRN
O=[N+]([O-])c1cccnc1Sc1ccc2ccccc2c1	ZINC000008053275	567928904	/nfs/dbraw/zinc/92/89/04/567928904.db2.gz	PNPBYJZVXMRHQZ-UHFFFAOYSA-N	0	0	282.324	4.294	40	5		CIBBRN
COc1c(Cl)c(Cl)c([N+](=O)[O-])c(Cl)c1Cl	ZINC000001599610	567937445	/nfs/dbraw/zinc/93/74/45/567937445.db2.gz	BGPPUXMKKQMWLV-UHFFFAOYSA-N	0	0	290.917	4.217	40	5		CIBBRN
COc1ccc(C)cc1Sc1ccc(C)cc1[N+](=O)[O-]	ZINC000001628070	570348795	/nfs/dbraw/zinc/34/87/95/570348795.db2.gz	WUGQHRNIFCWOGX-UHFFFAOYSA-N	0	0	289.356	4.371	40	5		CIBBRN
CSc1cc(/C=C\c2ccccc2)ccc1[N+](=O)[O-]	ZINC000004984627	170049056	/nfs/dbraw/zinc/04/90/56/170049056.db2.gz	HEXLNVDKIYMFFY-FPLPWBNLSA-N	0	0	271.341	4.487	40	5		CIBBRN
O=[N+]([O-])c1sc2ccccc2c1NCc1ccco1	ZINC000005027464	170057659	/nfs/dbraw/zinc/05/76/59/170057659.db2.gz	HOQGOOLTSZRWCM-UHFFFAOYSA-N	0	0	274.301	4.015	40	5		CIBBRN
O=[N+]([O-])c1ccc(/C=C\C=C\c2ccccc2)cc1	ZINC000006060169	170173188	/nfs/dbraw/zinc/17/31/88/170173188.db2.gz	WDTUTMRHOVLEAN-HXGSSHHBSA-N	0	0	251.285	4.321	40	5		CIBBRN
CC(C)c1cc(=O)c2cc3[nH]c4ccccc4c3cc2[nH]1	ZINC000008652607	170343785	/nfs/dbraw/zinc/34/37/85/170343785.db2.gz	LSCGHEOCRUZIMM-UHFFFAOYSA-N	0	0	276.339	4.286	40	5		CIBBRN
CCCC[C@H](CC)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000016637663	170706617	/nfs/dbraw/zinc/70/66/17/170706617.db2.gz	CNPPBHBJXRJJFD-JTQLQIEISA-N	0	0	298.770	4.403	40	5		CIBBRN
[NH3+][C@H](CC(=O)[O-])c1c2ccccc2c(Cl)c2ccccc21	ZINC000044216236	175154227	/nfs/dbraw/zinc/15/42/27/175154227.db2.gz	WRWASQSTTXXUSQ-CQSZACIVSA-N	0	0	299.757	4.121	40	5		CIBBRN
CCc1cc([N+](=O)[O-])cc(C)c1NC(=O)c1cccc(C)c1	ZINC000045888471	175385204	/nfs/dbraw/zinc/38/52/04/175385204.db2.gz	XMWROFMIXDQCDZ-UHFFFAOYSA-N	0	0	298.342	4.026	40	5		CIBBRN
Cc1cccc2nc3ccc4nc5ccccc5nc4c3nc12	ZINC000076495169	177028947	/nfs/dbraw/zinc/02/89/47/177028947.db2.gz	MHJRPNKSAIQVAV-UHFFFAOYSA-N	0	0	296.333	4.188	40	5		CIBBRN
O=[N+]([O-])c1ccc(NCc2cccc3ccccc32)cc1	ZINC000035018427	566842941	/nfs/dbraw/zinc/84/29/41/566842941.db2.gz	MRKVSHYJTLLTPT-UHFFFAOYSA-N	0	0	278.311	4.360	40	5		CIBBRN
O=[N+]([O-])c1ccc2c(c1)-c1ccc([N+](=O)[O-])c3cccc-2c13	ZINC000001668528	566942697	/nfs/dbraw/zinc/94/26/97/566942697.db2.gz	FGDKXSJXYFAHHH-UHFFFAOYSA-N	0	0	292.250	4.304	40	5	in-vitro	CIBBRN
O=[N+]([O-])c1ccccc1-c1cc2ccccc2cc1[N+](=O)[O-]	ZINC000169800181	567000607	/nfs/dbraw/zinc/00/06/07/567000607.db2.gz	NAUGYRVZSVMFDY-UHFFFAOYSA-N	0	0	294.266	4.323	40	5		CIBBRN
Cc1cc(C)c(C(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1C	ZINC000225643944	567146703	/nfs/dbraw/zinc/14/67/03/567146703.db2.gz	ACFCIZXZYLLWKK-UHFFFAOYSA-N	0	0	298.342	4.081	40	5		CIBBRN
C[C@@H]1CCCc2c(=O)oc3c4cccc(O)c4ccc3c21	ZINC000001631761	567839745	/nfs/dbraw/zinc/83/97/45/567839745.db2.gz	VSIBYLUZYNYFPG-SNVBAGLBSA-N	0	0	280.323	4.092	40	5		CIBBRN
Cc1ccc(-c2c([N+](=O)[O-])ccc(Cl)c2[N+](=O)[O-])cc1	ZINC000001686626	567841325	/nfs/dbraw/zinc/84/13/25/567841325.db2.gz	RZWDGUAYHSZWAS-UHFFFAOYSA-N	0	0	292.678	4.132	40	5		CIBBRN
CC(=O)CSc1nc2ccccc2c2ccccc21	ZINC000001719526	567842465	/nfs/dbraw/zinc/84/24/65/567842465.db2.gz	NCJVVJWBMVXPIT-UHFFFAOYSA-N	0	0	267.353	4.069	40	5		CIBBRN
O=[N+]([O-])c1cccc(SC(Cl)(Cl)Cl)c1	ZINC000001602200	570348475	/nfs/dbraw/zinc/34/84/75/570348475.db2.gz	NXEPDBIXRWVATM-UHFFFAOYSA-N	0	0	272.540	4.015	40	5		CIBBRN
C[C@@H]([C@@H](c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-]	ZINC000001727637	169751528	/nfs/dbraw/zinc/75/15/28/169751528.db2.gz	OPKFRUDNTFRUSS-NHYWBVRUSA-N	0	0	275.735	4.137	40	5		CIBBRN
CC[C@@]1(C)CC(C)(C)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c21	ZINC000001747497	169753971	/nfs/dbraw/zinc/75/39/71/169753971.db2.gz	UFEONCYVXYZMTF-HNNXBMFYSA-N	0	0	292.335	4.160	40	5		CIBBRN
Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)[C@H](C)C2(C)C	ZINC000001747495	169754090	/nfs/dbraw/zinc/75/40/90/169754090.db2.gz	UDZRTIJBYYLJRO-SECBINFHSA-N	0	0	292.335	4.016	40	5		CIBBRN
CCOc1c2ccc(Cl)cc2nc2ccc(OC)cc21	ZINC000004353768	169961664	/nfs/dbraw/zinc/96/16/64/169961664.db2.gz	ZRBOQQLDMOTBPC-UHFFFAOYSA-N	0	0	287.746	4.449	40	5		CIBBRN
Cc1noc(/C=C\c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]	ZINC000005921382	170155298	/nfs/dbraw/zinc/15/52/98/170155298.db2.gz	UWIVCKVIKKVUBO-HYXAFXHYSA-N	0	0	299.113	4.368	40	5		CIBBRN
O=C1C=CC(=O)N1c1cc2cccc3ccc4cccc1c4c32	ZINC000006094909	170176045	/nfs/dbraw/zinc/17/60/45/170176045.db2.gz	NPTUGEKDRBZJRE-UHFFFAOYSA-N	0	0	297.313	4.013	40	5		CIBBRN
CC(=O)c1ccc(Nc2ccccc2Cl)c([N+](=O)[O-])c1	ZINC000008119754	170319515	/nfs/dbraw/zinc/31/95/15/170319515.db2.gz	BEINCJBVYSOPII-UHFFFAOYSA-N	0	0	290.706	4.194	40	5		CIBBRN
CSC(=C[N+](=O)[O-])Nc1cccc2c1[C@H](C)CC2(C)C	ZINC000008575133	170341388	/nfs/dbraw/zinc/34/13/88/170341388.db2.gz	LMVJJGSHPBUEIV-PEHNMLCRSA-N	0	0	292.404	4.322	40	5		CIBBRN
CCCCc1cccc2nc3cc(OC)ccc3nc12	ZINC000076495142	177029084	/nfs/dbraw/zinc/02/90/84/177029084.db2.gz	MLRHHBFIPGGVCF-UHFFFAOYSA-N	0	0	266.344	4.134	40	5		CIBBRN
O=[N+]([O-])c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2	ZINC000001698864	566946095	/nfs/dbraw/zinc/94/60/95/566946095.db2.gz	OCHIQVDAGYHTQJ-UHFFFAOYSA-N	0	0	280.110	4.473	40	5		CIBBRN
O=[N+]([O-])/C=C\c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O	ZINC000033554245	567081229	/nfs/dbraw/zinc/08/12/29/567081229.db2.gz	XHFNILRQOAKOQS-ARJAWSKDSA-N	0	0	299.370	4.107	40	5		CIBBRN
O=[N+]([O-])c1ccc(OC/C=C/c2ccccc2Cl)cc1	ZINC000003065325	567157888	/nfs/dbraw/zinc/15/78/88/567157888.db2.gz	VDTPSQKIPFHAGL-HWKANZROSA-N	0	0	289.718	4.340	40	5		CIBBRN
COC(=O)[C@@H](C)c1cccc2ccc3ccccc3c21	ZINC000001599935	567839157	/nfs/dbraw/zinc/83/91/57/567839157.db2.gz	ZMSZCHDEBWMBEV-LBPRGKRZSA-N	0	0	264.324	4.270	40	5		CIBBRN
COc1c2c(c(C)c3ccc4ccccc4c31)CCN=C2	ZINC000001714177	567842403	/nfs/dbraw/zinc/84/24/03/567842403.db2.gz	BYUVKOFKKQUMEI-UHFFFAOYSA-N	0	0	275.351	4.285	40	5		CIBBRN
c1ccc(/N=c2/cnc3c(ccc4ccccc43)o2)cc1	ZINC000104270809	567916609	/nfs/dbraw/zinc/91/66/09/567916609.db2.gz	DECWLZSCUSUSNN-JZJYNLBNSA-N	0	0	272.307	4.213	40	5		CIBBRN
Cc1noc(/C=C/c2ccc(C(F)(F)F)cc2)c1[N+](=O)[O-]	ZINC000205947549	567924408	/nfs/dbraw/zinc/92/44/08/567924408.db2.gz	NJHHBYFBPMAWHM-QPJJXVBHSA-N	0	0	298.220	4.080	40	5		CIBBRN
O=[N+]([O-])c1ccc(NCSc2ccc(Cl)cc2)cc1	ZINC000004707333	170003080	/nfs/dbraw/zinc/00/30/80/170003080.db2.gz	OWRLOGVOPJWMPD-UHFFFAOYSA-N	0	0	294.763	4.410	40	5		CIBBRN
O=[N+]([O-])c1ccc(Cl)c(/C=C\c2nc3ccccc3[nH]2)c1	ZINC000004880479	170035882	/nfs/dbraw/zinc/03/58/82/170035882.db2.gz	LGDCPIQGHFBSKU-YVMONPNESA-N	0	0	299.717	4.295	40	5		CIBBRN
O=[N+]([O-])c1cccc(/C=C\C=C\c2ccccc2)c1	ZINC000004946554	170044179	/nfs/dbraw/zinc/04/41/79/170044179.db2.gz	BGLYLUXCFVPGNA-FTBRZUGYSA-N	0	0	251.285	4.321	40	5		CIBBRN
O=[N+]([O-])c1oc2ccccc2c1NCc1cccs1	ZINC000005027463	170057894	/nfs/dbraw/zinc/05/78/94/170057894.db2.gz	AYNOHOXERLAFRQ-UHFFFAOYSA-N	0	0	274.301	4.015	40	5		CIBBRN
Cc1cc(=O)c2c(ccc3cc4ccccc4cc32)[nH]1	ZINC000005503881	170105558	/nfs/dbraw/zinc/10/55/58/170105558.db2.gz	MHFKVBMHKZHJBA-UHFFFAOYSA-N	0	0	259.308	4.143	40	5		CIBBRN
Cc1cc2cc(-c3ccccc3)n(C)c2cc1[N+](=O)[O-]	ZINC000035325039	172126576	/nfs/dbraw/zinc/12/65/76/172126576.db2.gz	QDOXWHGTJKKTKJ-UHFFFAOYSA-N	0	0	266.300	4.062	40	5		CIBBRN
Cc1[nH]c2ccccc2c1-c1ccc([N+](=O)[O-])cc1	ZINC000044138742	175146555	/nfs/dbraw/zinc/14/65/55/175146555.db2.gz	TZSDLORCCBEUMJ-UHFFFAOYSA-N	0	0	252.273	4.052	40	5		CIBBRN
CCc1ccc(C(=O)Nc2c(C)cc([N+](=O)[O-])cc2C)cc1	ZINC000045888567	175385316	/nfs/dbraw/zinc/38/53/16/175385316.db2.gz	JXEHWIAVCZSODB-UHFFFAOYSA-N	0	0	298.342	4.026	40	5		CIBBRN
Cc1cc([N+](=O)[O-])cc(Cl)c1NC1CCCCC1	ZINC000045958894	175389308	/nfs/dbraw/zinc/38/93/08/175389308.db2.gz	BYUQXMZFTOGMRW-UHFFFAOYSA-N	0	0	268.744	4.301	40	5		CIBBRN
O=[N+]([O-])c1c(Cl)c(Cl)c(F)c(Cl)c1Cl	ZINC000001706138	566947171	/nfs/dbraw/zinc/94/71/71/566947171.db2.gz	OIAYMTHMTLTWJS-UHFFFAOYSA-N	0	0	278.881	4.348	40	5		CIBBRN
Cc1noc(/C=C\c2c(Cl)cccc2Cl)c1[N+](=O)[O-]	ZINC000035352476	567085775	/nfs/dbraw/zinc/08/57/75/567085775.db2.gz	MIYOCDWOTNTJSP-WAYWQWQTSA-N	0	0	299.113	4.368	40	5		CIBBRN
COc1ccc2cc(C(C)=O)c3ccccc3c2c1	ZINC000001577091	567838343	/nfs/dbraw/zinc/83/83/43/567838343.db2.gz	BWXOWOBFJCJJJB-UHFFFAOYSA-N	0	0	250.297	4.204	40	5		CIBBRN
O=c1cc(-c2ccccc2)oc2c1ccc1c(O)cccc12	ZINC000001707743	567842025	/nfs/dbraw/zinc/84/20/25/567842025.db2.gz	BHMBKXHFEHCPMH-UHFFFAOYSA-N	0	0	288.302	4.319	40	5		CIBBRN
c1ccc(/N=c2\cnc3c(ccc4ccccc43)o2)cc1	ZINC000017175779	567875212	/nfs/dbraw/zinc/87/52/12/567875212.db2.gz	DECWLZSCUSUSNN-LVZFUZTISA-N	0	0	272.307	4.213	40	5		CIBBRN
Cc1noc(/C=C\c2cccc(C(F)(F)F)c2)c1[N+](=O)[O-]	ZINC000408541104	567927807	/nfs/dbraw/zinc/92/78/07/567927807.db2.gz	BNEKZEBUBQPLJQ-WAYWQWQTSA-N	0	0	298.220	4.080	40	5		CIBBRN
CC(C)NC(=S)Nc1ccc2cc3ccccc3nc2c1	ZINC000409189429	567934776	/nfs/dbraw/zinc/93/47/76/567934776.db2.gz	LBLBFBJITKNBNA-UHFFFAOYSA-N	0	0	295.411	4.083	40	5		CIBBRN
CCOC(=O)Cc1cc2ccccc2c2ccccc12	ZINC000070462093	570248512	/nfs/dbraw/zinc/24/85/12/570248512.db2.gz	ABLVYZPNFCKCMK-UHFFFAOYSA-N	0	0	264.324	4.099	40	5		CIBBRN
Cc1cc(Oc2ccc(C(F)(F)F)cc2)ncc1[N+](=O)[O-]	ZINC000074725863	570289275	/nfs/dbraw/zinc/28/92/75/570289275.db2.gz	IGJTZMCGRHDOLD-UHFFFAOYSA-N	0	0	298.220	4.109	40	5		CIBBRN
CCc1ccc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc32)cc1	ZINC000016756985	570367689	/nfs/dbraw/zinc/36/76/89/570367689.db2.gz	KJOJVIRESWMFGV-QGZVFWFLSA-N	0	0	294.354	4.139	40	5		CIBBRN
CCOc1ccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)cc1	ZINC000216730988	189706231	/nfs/dbraw/zinc/70/62/31/189706231.db2.gz	MYRCDSLXQUQVST-UHFFFAOYSA-N	0	0	298.298	4.110	40	5		CIBBRN
CCOc1cccc(-c2nc3cc([N+](=O)[O-])cc(C)c3o2)c1	ZINC000216730921	189706288	/nfs/dbraw/zinc/70/62/88/189706288.db2.gz	KJWQHHJHUCTXJQ-UHFFFAOYSA-N	0	0	298.298	4.110	40	5		CIBBRN
CC(=O)c1ccc(Nc2ccc(C)cc2C)c([N+](=O)[O-])c1	ZINC000008056083	170316575	/nfs/dbraw/zinc/31/65/75/170316575.db2.gz	NAJMMNHDXWCUEQ-UHFFFAOYSA-N	0	0	284.315	4.158	40	5		CIBBRN
Cc1c(Cl)c(Cl)c(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000021297493	171300904	/nfs/dbraw/zinc/30/09/04/171300904.db2.gz	KKTAAKBKRGSPOV-UHFFFAOYSA-N	0	0	274.025	4.229	40	5		CIBBRN
COc1ccc2[nH]c3c(c2c1)c(C)c1cnccc1c3C	ZINC000037866067	173813636	/nfs/dbraw/zinc/81/36/36/173813636.db2.gz	BKRMCDAOAQWNTG-UHFFFAOYSA-N	0	0	276.339	4.495	40	5	in-vivo	CIBBRN
O=c1c2ccccc2sc2cc(C(F)(F)F)ccc21	ZINC000039566247	174170128	/nfs/dbraw/zinc/17/01/28/174170128.db2.gz	XUNWPEFUMZVWGL-UHFFFAOYSA-N	0	0	280.270	4.434	40	5		CIBBRN
O=[N+]([O-])c1cccc(/C=C/C=C/c2ccccc2)c1	ZINC000017418988	567062960	/nfs/dbraw/zinc/06/29/60/567062960.db2.gz	BGLYLUXCFVPGNA-LUZURFALSA-N	0	0	251.285	4.321	40	5		CIBBRN
O=[N+]([O-])c1ccccc1CSc1ccc(F)cc1	ZINC000058080216	567084718	/nfs/dbraw/zinc/08/47/18/567084718.db2.gz	KMHLFWFHXBHPMT-UHFFFAOYSA-N	0	0	263.293	4.026	40	5		CIBBRN
Nc1ccc(-c2nc3ccc(N)cc3c3ccccc32)cc1	ZINC000255189643	567110230	/nfs/dbraw/zinc/11/02/30/567110230.db2.gz	RFVFRQMKGKIDDN-UHFFFAOYSA-N	0	0	285.350	4.219	40	5		CIBBRN
Cc1c/c(=N\C(C)(C)C)nc2c3ccccc3c(Cl)cn12	ZINC000017139759	567874885	/nfs/dbraw/zinc/87/48/85/567874885.db2.gz	KKFXHGVCWNBJAU-HMMYKYKNSA-N	0	0	299.805	4.149	40	5		CIBBRN
O=[N+]([O-])c1c(Cl)nc2ccc(Cl)cc2c1Cl	ZINC000095098222	567942682	/nfs/dbraw/zinc/94/26/82/567942682.db2.gz	WXLKVZYKSUWEAW-UHFFFAOYSA-N	0	0	277.494	4.103	40	5		CIBBRN
O=[N+]([O-])c1c(Cl)nc2cc(Cl)ccc2c1Cl	ZINC000095098221	567942762	/nfs/dbraw/zinc/94/27/62/567942762.db2.gz	KRLMVOCSTQVZBY-UHFFFAOYSA-N	0	0	277.494	4.103	40	5		CIBBRN
O=[N+]([O-])c1ccccc1Sc1ccc(Cl)cc1	ZINC000001622826	570348711	/nfs/dbraw/zinc/34/87/11/570348711.db2.gz	QDZAHNHWJFQWDL-UHFFFAOYSA-N	0	0	265.721	4.399	40	5		CIBBRN
O=[N+]([O-])c1cccc(-c2ccc(Br)s2)c1	ZINC000142548969	570402223	/nfs/dbraw/zinc/40/22/23/570402223.db2.gz	MRFZIFGTUDSNRO-UHFFFAOYSA-N	0	0	284.134	4.086	40	5		CIBBRN
O=[N+]([O-])c1ccc(Oc2ccccc2)cc1Br	ZINC000091297433	180125320	/nfs/dbraw/zinc/12/53/20/180125320.db2.gz	LEFQAKXPEBSWQZ-UHFFFAOYSA-N	0	0	294.104	4.150	40	5		CIBBRN
CC1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1	ZINC000045885833	134429137	/nfs/dbraw/zinc/42/91/37/134429137.db2.gz	WCIXSTZJCNMLNB-UHFFFAOYSA-N	0	0	289.162	4.138	40	5		CIBBRN
O=[N+]([O-])c1cccc(/C=C\c2ccnc3ccccc23)c1	ZINC000004983158	170048539	/nfs/dbraw/zinc/04/85/39/170048539.db2.gz	RJBVOOOQJOQIDP-HJWRWDBZSA-N	0	0	276.295	4.313	40	5		CIBBRN
COC(=O)[C@H](C)c1cccc2ccc3ccccc3c21	ZINC000006443323	170201832	/nfs/dbraw/zinc/20/18/32/170201832.db2.gz	ZMSZCHDEBWMBEV-GFCCVEGCSA-N	0	0	264.324	4.270	40	5		CIBBRN
CCc1ccc(Nc2ccc(C(C)=O)cc2[N+](=O)[O-])cc1	ZINC000008148954	170321497	/nfs/dbraw/zinc/32/14/97/170321497.db2.gz	KBJFZQBMIVJOGC-UHFFFAOYSA-N	0	0	284.315	4.103	40	5		CIBBRN
Cc1ccc2[nH]c3nc4cc(C)c(C)cc4nc3c2c1	ZINC000008617466	170342913	/nfs/dbraw/zinc/34/29/13/170342913.db2.gz	GWXPMSIDYFWQCF-UHFFFAOYSA-N	0	0	261.328	4.190	40	5		CIBBRN
O=[N+]([O-])c1ccc(CSc2ccc(F)cc2)cc1	ZINC000058080318	527353577	/nfs/dbraw/zinc/35/35/77/527353577.db2.gz	ZBXWGAMPFOYRNF-UHFFFAOYSA-N	0	0	263.293	4.026	40	5		CIBBRN
CCN(CC)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1	ZINC000073739885	566857435	/nfs/dbraw/zinc/85/74/35/566857435.db2.gz	SYYFFMNEGXCHNP-UHFFFAOYSA-N	0	0	285.347	4.185	40	5		CIBBRN
O=c1c2ccccc2c2ccccc2n1-c1ccccc1	ZINC000001556793	567838143	/nfs/dbraw/zinc/83/81/43/567838143.db2.gz	ZTUXLWBGCHWARM-UHFFFAOYSA-N	0	0	271.319	4.144	40	5		CIBBRN
O=C1C=C([O-])C(O)c2ccc3cc4ccccc4cc3c21	ZINC000002242727	567845063	/nfs/dbraw/zinc/84/50/63/567845063.db2.gz	JRJCGIGCZJTRSG-UHFFFAOYSA-N	0	0	276.291	4.364	40	5		CIBBRN
Cc1cc([N+](=O)[O-])c(C(F)(F)F)c(Cl)c1Cl	ZINC000016158232	567872075	/nfs/dbraw/zinc/87/20/75/567872075.db2.gz	OYSBIXQLDVJQSM-UHFFFAOYSA-N	0	0	274.025	4.229	40	5		CIBBRN
O=NC1=C(c2cccc([N+](=O)[O-])c2)Nc2ccccc2S1	ZINC000061872442	567931852	/nfs/dbraw/zinc/93/18/52/567931852.db2.gz	VEVKWVQUDOOCJS-UHFFFAOYSA-N	0	0	299.311	4.205	40	5		CIBBRN
CCCNC(=S)Nc1ccc2cc3ccccc3nc2c1	ZINC000409189343	567934880	/nfs/dbraw/zinc/93/48/80/567934880.db2.gz	JOWQZNXUCYDGNW-UHFFFAOYSA-N	0	0	295.411	4.084	40	5		CIBBRN
COc1ccc(C)cc1Sc1ccc([N+](=O)[O-])cc1	ZINC000001628066	570348845	/nfs/dbraw/zinc/34/88/45/570348845.db2.gz	GHTKILHJFVGBJF-UHFFFAOYSA-N	0	0	275.329	4.063	40	5		CIBBRN
C[C@H]1CCCCN1c1c(Cl)cc(Cl)cc1[N+](=O)[O-]	ZINC000045958985	136480624	/nfs/dbraw/zinc/48/06/24/136480624.db2.gz	ZZQGOTXCSQSZHH-QMMMGPOBSA-N	0	0	289.162	4.280	40	5		CIBBRN
Nc1c(Cl)cc2c(c1Cl)Cc1cc([N+](=O)[O-])ccc1-2	ZINC000001724349	169750669	/nfs/dbraw/zinc/75/06/69/169750669.db2.gz	RQBALBMNTMNVTI-UHFFFAOYSA-N	0	0	295.125	4.055	40	5		CIBBRN
Cc1c(C)c2c([nH]c3ccccc3c2=O)c2ccccc12	ZINC000004822335	170023181	/nfs/dbraw/zinc/02/31/81/170023181.db2.gz	NDLSEOAFTPUYRG-UHFFFAOYSA-N	0	0	273.335	4.451	40	5		CIBBRN
O=c1c(Cl)cc2nc3ccccc3sc-2c1Cl	ZINC000005119271	170067635	/nfs/dbraw/zinc/06/76/35/170067635.db2.gz	YBJVOZCTRKETCN-UHFFFAOYSA-N	0	0	282.151	4.068	40	5		CIBBRN
O=[N+]([O-])c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1	ZINC000005589017	170116604	/nfs/dbraw/zinc/11/66/04/170116604.db2.gz	HOVRGYJLGVFDJC-UHFFFAOYSA-N	0	0	293.323	4.028	40	5		CIBBRN
Cc1ccc(SCc2ccc([N+](=O)[O-])cc2)cc1	ZINC000005942436	170159834	/nfs/dbraw/zinc/15/98/34/170159834.db2.gz	DGVCSYZOZMQHAZ-UHFFFAOYSA-N	0	0	259.330	4.196	40	5		CIBBRN
O=c1c2ccccc2c2c(c3ccccc31)[C@@H]1C=C[C@H]2O1	ZINC000005948905	170160794	/nfs/dbraw/zinc/16/07/94/170160794.db2.gz	JTLUSTPNABEOON-IYBDPMFKSA-N	0	0	272.303	4.035	40	5		CIBBRN
CCCC[C@@H](CC)C(=O)Nc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000016637660	170706689	/nfs/dbraw/zinc/70/66/89/170706689.db2.gz	CNPPBHBJXRJJFD-SNVBAGLBSA-N	0	0	298.770	4.403	40	5		CIBBRN
Cc1cc([N+](=O)[O-])cc2cc(-c3ccccc3)oc21	ZINC000035325710	172127642	/nfs/dbraw/zinc/12/76/42/172127642.db2.gz	FXYTWTZRAJNPOG-UHFFFAOYSA-N	0	0	253.257	4.316	40	5		CIBBRN
Cc1ccc(Nc2ccccc2[N+](=O)[O-])cc1Cl	ZINC000039271204	174167835	/nfs/dbraw/zinc/16/78/35/174167835.db2.gz	GGHFUPFHZJADCP-UHFFFAOYSA-N	0	0	262.696	4.300	40	5		CIBBRN
CCCCC(=O)c1cc(Cl)c([N+](=O)[O-])cc1Cl	ZINC000045891430	175385633	/nfs/dbraw/zinc/38/56/33/175385633.db2.gz	WQVNQBOBZMTZPT-UHFFFAOYSA-N	0	0	276.119	4.275	40	5		CIBBRN
COc1cc([N+](=O)[O-])cc(Cl)c1NC1CCCCC1	ZINC000045958887	175389465	/nfs/dbraw/zinc/38/94/65/175389465.db2.gz	JBTKZUNFGKHJKV-UHFFFAOYSA-N	0	0	284.743	4.001	40	5		CIBBRN
O=[N+]([O-])c1ccc(CNc2cccc3ccccc32)cc1	ZINC000002508001	566860147	/nfs/dbraw/zinc/86/01/47/566860147.db2.gz	KJVUHXPWJIQFCL-UHFFFAOYSA-N	0	0	278.311	4.360	40	5		CIBBRN
O=[N+]([O-])c1ccc(/C=C\C=C/c2ccccc2)cc1	ZINC000016955549	567029652	/nfs/dbraw/zinc/02/96/52/567029652.db2.gz	WDTUTMRHOVLEAN-XEQVNJCQSA-N	0	0	251.285	4.321	40	5		CIBBRN
Cc1cc(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1C	ZINC000225644015	567146589	/nfs/dbraw/zinc/14/65/89/567146589.db2.gz	DEGMHAYGOQLDOI-UHFFFAOYSA-N	0	0	298.342	4.081	40	5		CIBBRN
CCC(=O)c1ccc2c3ccccc3ccc2c1O	ZINC000001595042	567839028	/nfs/dbraw/zinc/83/90/28/567839028.db2.gz	KJEBJUUHJAAFSK-UHFFFAOYSA-N	0	0	250.297	4.291	40	5		CIBBRN
CC(C)n1nnc2c1c1ccccc1c1ccccc21	ZINC000001614152	567839332	/nfs/dbraw/zinc/83/93/32/567839332.db2.gz	WTMLLOOBZKRIMH-UHFFFAOYSA-N	0	0	261.328	4.319	40	5		CIBBRN
Cc1ccc2sc3nc4ccccc4nc3c2c1	ZINC000001870212	567843817	/nfs/dbraw/zinc/84/38/17/567843817.db2.gz	PAMFLQVLDULKML-UHFFFAOYSA-N	0	0	250.326	4.306	40	5		CIBBRN
CC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(C)cc1	ZINC000060645105	567906882	/nfs/dbraw/zinc/90/68/82/567906882.db2.gz	YSLUDDDBHOBMKU-UHFFFAOYSA-N	0	0	287.340	4.257	40	5		CIBBRN
COc1cc2c3c(cc4ccccc4c3c1OC)N(C)CC2	ZINC000000338143	567914239	/nfs/dbraw/zinc/91/42/39/567914239.db2.gz	JBGSWIBJAGBGOP-UHFFFAOYSA-N	0	0	293.366	4.003	40	5	endogenous,in-man	CIBBRN
O=[N+]([O-])c1c(Cl)nc2c(Cl)cccc2c1Cl	ZINC000095098219	567942807	/nfs/dbraw/zinc/94/28/07/567942807.db2.gz	ARVAVOKXDRIUMF-UHFFFAOYSA-N	0	0	277.494	4.103	40	5		CIBBRN
Cc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])cc1	ZINC000072206769	570262255	/nfs/dbraw/zinc/26/22/55/570262255.db2.gz	XZVXVSZKQZWICE-UHFFFAOYSA-N	0	0	292.132	4.333	40	5		CIBBRN
CC[C@@H]([C@@H](CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-]	ZINC000001603207	570348500	/nfs/dbraw/zinc/34/85/00/570348500.db2.gz	WXJBKFJHCBQRSV-IRXDYDNUSA-N	0	0	297.354	4.099	40	5		CIBBRN
O=C1c2cc([N+](=O)[O-])ccc2-c2cc(Cl)cc(Cl)c21	ZINC000001724350	570349495	/nfs/dbraw/zinc/34/94/95/570349495.db2.gz	IEZYLVLKJHJFTE-UHFFFAOYSA-N	0	0	294.093	4.113	40	5		CIBBRN
O=[N+]([O-])c1ccc(Br)c(-c2ccccc2)c1	ZINC000098181546	256840368	/nfs/dbraw/zinc/84/03/68/256840368.db2.gz	USXRNPQXEPBNDM-UHFFFAOYSA-N	0	0	278.105	4.024	40	5		CIBBRN
O=C1c2cc([N+](=O)[O-])ccc2-c2cc(Cl)c(Cl)cc21	ZINC000001698860	169744761	/nfs/dbraw/zinc/74/47/61/169744761.db2.gz	HPBGBYOUQKGSIS-UHFFFAOYSA-N	0	0	294.093	4.113	40	5		CIBBRN
O=[N+]([O-])c1ccc2c(c1)Cc1c-2cc(Cl)cc1Cl	ZINC000001724352	169750788	/nfs/dbraw/zinc/75/07/88/169750788.db2.gz	QBILCHAQTNBYIL-UHFFFAOYSA-N	0	0	280.110	4.473	40	5		CIBBRN
c1cc2cnc3cc4c(cc3n2c1)oc1ccccc14	ZINC000005463129	170101566	/nfs/dbraw/zinc/10/15/66/170101566.db2.gz	CYMSWDXQAINALU-UHFFFAOYSA-N	0	0	258.280	4.387	40	5		CIBBRN
COc1ccc2sc3cc(Cl)ccc3c(=O)c2c1	ZINC000005618786	170120614	/nfs/dbraw/zinc/12/06/14/170120614.db2.gz	JIXBMLPFMLMPBZ-UHFFFAOYSA-N	0	0	276.744	4.077	40	5		CIBBRN
O=[N+]([O-])/C(=C\c1ccc(Cl)cc1)c1ccccc1	ZINC000006863859	170251036	/nfs/dbraw/zinc/25/10/36/170251036.db2.gz	UYLIBXTZHHSCDG-UVTDQMKNSA-N	0	0	259.692	4.115	40	5		CIBBRN
CC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)c(Cl)c1	ZINC000008473635	170337013	/nfs/dbraw/zinc/33/70/13/170337013.db2.gz	KYIKZRKIKVFNKF-UHFFFAOYSA-N	0	0	291.690	4.243	40	5		CIBBRN
CC1=Nc2ccccc2N=C(c2ccccc2[N+](=O)[O-])C1	ZINC000016607998	170705279	/nfs/dbraw/zinc/70/52/79/170705279.db2.gz	KFFWNJIBJBBEOB-UHFFFAOYSA-N	0	0	279.299	4.212	40	5		CIBBRN
Cc1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl	ZINC000016158237	566934874	/nfs/dbraw/zinc/93/48/74/566934874.db2.gz	BAKKEOPYMZSUQG-UHFFFAOYSA-N	0	0	274.025	4.229	40	5		CIBBRN
CC(=O)c1oc2cc([N+](=O)[O-])c3ccccc3c2c1C	ZINC000001589241	566941752	/nfs/dbraw/zinc/94/17/52/566941752.db2.gz	QHVHZINLAKUWPZ-UHFFFAOYSA-N	0	0	269.256	4.005	40	5		CIBBRN
CCCCCCSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000001657320	566944309	/nfs/dbraw/zinc/94/43/09/566944309.db2.gz	HUXUNDRTPVNFNO-UHFFFAOYSA-N	0	0	284.337	4.175	40	5		CIBBRN
O=C(Nc1ccc2ccccc2c1)c1ccccc1[N+](=O)[O-]	ZINC000001672428	566944506	/nfs/dbraw/zinc/94/45/06/566944506.db2.gz	ORAJHZFYEBEAGC-UHFFFAOYSA-N	0	0	292.294	4.000	40	5		CIBBRN
O=[N+]([O-])c1ccc(Cl)c(/C=C/c2nc3ccccc3[nH]2)c1	ZINC000016931265	567028664	/nfs/dbraw/zinc/02/86/64/567028664.db2.gz	LGDCPIQGHFBSKU-VMPITWQZSA-N	0	0	299.717	4.295	40	5		CIBBRN
O=[N+]([O-])c1cc(Cl)c(Cl)cc1OC1CCCC1	ZINC000242554691	567194828	/nfs/dbraw/zinc/19/48/28/567194828.db2.gz	MTUWEEWGYOONSC-UHFFFAOYSA-N	0	0	276.119	4.223	40	5		CIBBRN
O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1c1ccc(Cl)cc1	ZINC000000033974	567901874	/nfs/dbraw/zinc/90/18/74/567901874.db2.gz	NFORPLRIQSAXLB-OAHLLOKOSA-N	0	0	287.702	4.091	40	5		CIBBRN
N#C[C@H]1Cc2c(cccc2[N+](=O)[O-])-c2cc(Cl)ccc21	ZINC000000133225	567923644	/nfs/dbraw/zinc/92/36/44/567923644.db2.gz	FXJXVURDQWSONC-SECBINFHSA-N	0	0	284.702	4.078	40	5		CIBBRN
Nc1ccc2c(ccc3c4ccc(N)cc4ccc23)c1	ZINC000038303143	570306779	/nfs/dbraw/zinc/30/67/79/570306779.db2.gz	KBKDLNWEWQZIEW-UHFFFAOYSA-N	0	0	258.324	4.311	40	5		CIBBRN
O=[N+]([O-])c1c(F)c(F)c2c(c1F)Nc1ccccc1S2	ZINC000001645902	570349151	/nfs/dbraw/zinc/34/91/51/570349151.db2.gz	AWSJJTFAFQEBSD-UHFFFAOYSA-N	0	0	298.245	4.220	40	5		CIBBRN
O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)cc1	ZINC000003874097	570400448	/nfs/dbraw/zinc/40/04/48/570400448.db2.gz	UDHNPQBBLGONPJ-UHFFFAOYSA-N	0	0	282.221	4.357	40	5		CIBBRN
CCOC(=O)c1c(C)c2ccccc2c2ccccc21	ZINC000090463900	179988246	/nfs/dbraw/zinc/98/82/46/179988246.db2.gz	HKFMSFJONVOLJL-UHFFFAOYSA-N	0	0	264.324	4.478	40	5		CIBBRN
C[C@H]([C@@H](c1ccccc1)c1ccc(Cl)cc1)[N+](=O)[O-]	ZINC000001727638	169751466	/nfs/dbraw/zinc/75/14/66/169751466.db2.gz	OPKFRUDNTFRUSS-ABAIWWIYSA-N	0	0	275.735	4.137	40	5		CIBBRN
CC(C)O/C(=C(/c1ccccc1)[N+](=O)[O-])c1ccccc1	ZINC000005381293	170092199	/nfs/dbraw/zinc/09/21/99/170092199.db2.gz	YWOZEARWSMQGEQ-MSUUIHNZSA-N	0	0	283.327	4.214	40	5		CIBBRN
C=Cc1cc(O)cc2ccc3c(C)c(O)ccc3c12	ZINC000015149475	260086705	/nfs/dbraw/zinc/08/67/05/260086705.db2.gz	GSSPKCPIRDPBQE-UHFFFAOYSA-N	0	0	250.297	4.356	40	5	biogenic,in-vitro	CIBBRN
COC(=O)c1ccc2ccc3cccc4ccc1c2c34	ZINC000034398686	534250744	/nfs/dbraw/zinc/25/07/44/534250744.db2.gz	GOCJMZVOYKLIRM-UHFFFAOYSA-N	0	0	260.292	4.371	40	5		CIBBRN
Cc1cc(-c2ccccc2)nc2ccc([N+](=O)[O-])cc12	ZINC000001682003	566944561	/nfs/dbraw/zinc/94/45/61/566944561.db2.gz	BVGCACKPKHGSCI-UHFFFAOYSA-N	0	0	264.284	4.118	40	5		CIBBRN
O=[N+]([O-])/C=C/c1ccccc1OCc1ccccc1Cl	ZINC000146912602	567084895	/nfs/dbraw/zinc/08/48/95/567084895.db2.gz	PTEJVMDQINTGIJ-MDZDMXLPSA-N	0	0	289.718	4.166	40	5		CIBBRN
Cc1noc(/C=C\c2cccc(Cl)c2Cl)c1[N+](=O)[O-]	ZINC000035152294	567085502	/nfs/dbraw/zinc/08/55/02/567085502.db2.gz	LFIPUYMCEIUKKY-WAYWQWQTSA-N	0	0	299.113	4.368	40	5		CIBBRN
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c1	ZINC000002540140	567145256	/nfs/dbraw/zinc/14/52/56/567145256.db2.gz	SJPRFYFOKULKRF-UHFFFAOYSA-N	0	0	293.550	4.286	40	5		CIBBRN
CN(c1c(Cl)cccc1[N+](=O)[O-])C1CCCCC1	ZINC000216772777	567155385	/nfs/dbraw/zinc/15/53/85/567155385.db2.gz	SISVOTUPKWZMAJ-UHFFFAOYSA-N	0	0	268.744	4.017	40	5		CIBBRN
Cc1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)ccc1Cl	ZINC000216735230	567155677	/nfs/dbraw/zinc/15/56/77/567155677.db2.gz	OVFDDTJMCGFCBS-UHFFFAOYSA-N	0	0	288.690	4.365	40	5		CIBBRN
Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1Cl	ZINC000057352417	567845659	/nfs/dbraw/zinc/84/56/59/567845659.db2.gz	JHXGWHLABWXVOZ-UHFFFAOYSA-N	0	0	287.706	4.100	40	5		CIBBRN
Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(C)c1	ZINC000216740145	567870794	/nfs/dbraw/zinc/87/07/94/567870794.db2.gz	NDEDQSWSBIRZJX-UHFFFAOYSA-N	0	0	268.272	4.020	40	5		CIBBRN
c1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21	ZINC000012941871	567882138	/nfs/dbraw/zinc/88/21/38/567882138.db2.gz	UFTKNTUWDMJOIX-UHFFFAOYSA-N	0	0	257.296	4.351	40	5	in-vivo	CIBBRN
O=[N+]([O-])c1ccc(C2=CSc3ccccc3N2)cc1	ZINC000100171877	567922989	/nfs/dbraw/zinc/92/29/89/567922989.db2.gz	MHDOXUQVHKRIMC-UHFFFAOYSA-N	0	0	270.313	4.111	40	5		CIBBRN
CCn1cc(/C=C/c2onc(C)c2[N+](=O)[O-])c2ccccc21	ZINC000408541085	567927844	/nfs/dbraw/zinc/92/78/44/567927844.db2.gz	BKFKHKMQRMWJRR-CMDGGOBGSA-N	0	0	297.314	4.036	40	5		CIBBRN
CC[C@H]([C@H](CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-]	ZINC000001603210	570348472	/nfs/dbraw/zinc/34/84/72/570348472.db2.gz	WXJBKFJHCBQRSV-IAGOWNOFSA-N	0	0	297.354	4.099	40	5		CIBBRN
O=[N+]([O-])c1cccc(C(=C(F)F)c2ccc(F)cc2)c1	ZINC000026897481	570356912	/nfs/dbraw/zinc/35/69/12/570356912.db2.gz	SWMFAHQKKHCJCC-UHFFFAOYSA-N	0	0	279.217	4.390	40	5		CIBBRN
Cc1cc2[nH]c(-c3ccccc3)cc2cc1[N+](=O)[O-]	ZINC000036559108	570360355	/nfs/dbraw/zinc/36/03/55/570360355.db2.gz	UEAICBZAALVDQH-UHFFFAOYSA-N	0	0	252.273	4.052	40	5		CIBBRN
CCc1ccc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc32)cc1	ZINC000016756988	570367681	/nfs/dbraw/zinc/36/76/81/570367681.db2.gz	KJOJVIRESWMFGV-KRWDZBQOSA-N	0	0	294.354	4.139	40	5		CIBBRN
N#C[C@@H]1Cc2c(cccc2[N+](=O)[O-])-c2cc(Cl)ccc21	ZINC000000133222	169548802	/nfs/dbraw/zinc/54/88/02/169548802.db2.gz	FXJXVURDQWSONC-VIFPVBQESA-N	0	0	284.702	4.078	40	5		CIBBRN
CC[C@@H]([C@H](CC(=O)c1ccccc1)c1ccccc1)[N+](=O)[O-]	ZINC000001603209	169723923	/nfs/dbraw/zinc/72/39/23/169723923.db2.gz	WXJBKFJHCBQRSV-SJORKVTESA-N	0	0	297.354	4.099	40	5		CIBBRN
O=[N+]([O-])c1ccccc1NCSc1ccc(Cl)cc1	ZINC000004707625	170003193	/nfs/dbraw/zinc/00/31/93/170003193.db2.gz	AIHNQWNRXIXYDC-UHFFFAOYSA-N	0	0	294.763	4.410	40	5		CIBBRN
Cc1cc(C(=O)Nc2ccc(C(C)C)cc2)ccc1[N+](=O)[O-]	ZINC000004719174	170005001	/nfs/dbraw/zinc/00/50/01/170005001.db2.gz	QOGALZJZTLEQMV-UHFFFAOYSA-N	0	0	298.342	4.279	40	5		CIBBRN
Cc1c(=O)c2ccccc2c2nc3ccccc3sc1-2	ZINC000005119272	170067696	/nfs/dbraw/zinc/06/76/96/170067696.db2.gz	RTPGWOYHPVTPOX-UHFFFAOYSA-N	0	0	277.348	4.223	40	5		CIBBRN
CC1=N/C(=C/c2c3ccccc3cc3ccccc32)C(=O)O1	ZINC000005396850	170094895	/nfs/dbraw/zinc/09/48/95/170094895.db2.gz	ANLSLCYCAINTSA-WOJGMQOQSA-N	0	0	287.318	4.309	40	5		CIBBRN
COc1nc2cc3c(cc2n2cccc12)oc1ccccc13	ZINC000005464640	170101835	/nfs/dbraw/zinc/10/18/35/170101835.db2.gz	GUAPUPBBDHPSKA-UHFFFAOYSA-N	0	0	288.306	4.396	40	5		CIBBRN
Cc1ccc([N+](=O)[O-])c(NC(=O)CCC2CCCC2)c1C	ZINC000006204074	170182719	/nfs/dbraw/zinc/18/27/19/170182719.db2.gz	PVARPSGXQLMFHJ-UHFFFAOYSA-N	0	0	290.363	4.121	40	5		CIBBRN
CSC(=C[N+](=O)[O-])Nc1cccc2c1[C@@H](C)CC2(C)C	ZINC000008572683	170341308	/nfs/dbraw/zinc/34/13/08/170341308.db2.gz	LMVJJGSHPBUEIV-AVMBBCFPSA-N	0	0	292.404	4.322	40	5		CIBBRN
O=[N+]([O-])c1ccc(Sc2ccccc2)c(-c2cc[nH]n2)c1	ZINC000019626090	170831685	/nfs/dbraw/zinc/83/16/85/170831685.db2.gz	PNQQXRDYGLFYPF-UHFFFAOYSA-N	0	0	297.339	4.136	40	5		CIBBRN
CCc1cc([N+](=O)[O-])cc(C)c1NC(=O)c1ccc(C)cc1	ZINC000045888476	175385365	/nfs/dbraw/zinc/38/53/65/175385365.db2.gz	LTRSXCGDYLIYBS-UHFFFAOYSA-N	0	0	298.342	4.026	40	5		CIBBRN
O=[N+]([O-])c1ccc2oc(-c3c(F)cccc3Cl)nc2c1	ZINC000216868429	262340977	/nfs/dbraw/zinc/34/09/77/262340977.db2.gz	MUIFYLSBAJJKNO-UHFFFAOYSA-N	0	0	292.653	4.196	40	5		CIBBRN
O=[N+]([O-])c1cc2c(ccc3cc(Br)ccc23)o1	ZINC000001574600	566941927	/nfs/dbraw/zinc/94/19/27/566941927.db2.gz	UZCBYLGIIOCMPM-UHFFFAOYSA-N	0	0	292.088	4.257	40	5		CIBBRN
CCOc1ccc2ccc3ccccc3c2c1NC(C)=O	ZINC000001594860	567838944	/nfs/dbraw/zinc/83/89/44/567838944.db2.gz	SLAFUKSAMFGKKG-UHFFFAOYSA-N	0	0	279.339	4.350	40	5		CIBBRN
O=c1c(O)c(-c2ccccc2)oc2c3ccccc3ccc12	ZINC000002545408	169806580	/nfs/dbraw/zinc/80/65/80/169806580.db2.gz	NXKPKOFDBHWAGX-UHFFFAOYSA-N	0	0	288.302	4.319	40	5		CIBBRN
O=c1c2ccccc2oc2c(Cl)cc(Cl)cc12	ZINC000004768967	170014158	/nfs/dbraw/zinc/01/41/58/170014158.db2.gz	UVZVCHGDWVFHQF-UHFFFAOYSA-N	0	0	265.095	4.253	40	5		CIBBRN
Cc1cccnc1/C=C\c1cc([N+](=O)[O-])ccc1Cl	ZINC000004824303	170023729	/nfs/dbraw/zinc/02/37/29/170023729.db2.gz	VLJMKGTVCQWPAY-DAXSKMNVSA-N	0	0	274.707	4.122	40	5		CIBBRN
CCn1c2ccccc2c2cc(/C=C\[N+](=O)[O-])ccc21	ZINC000005011569	170055324	/nfs/dbraw/zinc/05/53/24/170055324.db2.gz	FCJVPYHYDVZOOL-KTKRTIGZSA-N	0	0	266.300	4.062	40	5		CIBBRN
CC(C)(C)c1ccc(Nc2ncccc2[N+](=O)[O-])cc1	ZINC000005260906	170080689	/nfs/dbraw/zinc/08/06/89/170080689.db2.gz	LIYASIOLAVCSON-UHFFFAOYSA-N	0	0	271.320	4.031	40	5		CIBBRN
O=[N+]([O-])/C=C/c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O	ZINC000006779853	170242926	/nfs/dbraw/zinc/24/29/26/170242926.db2.gz	XHFNILRQOAKOQS-ONEGZZNKSA-N	0	0	299.370	4.107	40	5		CIBBRN
Brc1ccc2ncc3ccccc3c2c1	ZINC000013194678	170539319	/nfs/dbraw/zinc/53/93/19/170539319.db2.gz	GLJMNHXRCJKURC-UHFFFAOYSA-N	0	0	258.118	4.151	40	5		CIBBRN
CSc1ncnc2c3cc4ccccc4nc3sc21	ZINC000035313214	172122968	/nfs/dbraw/zinc/12/29/68/172122968.db2.gz	QIWNXFZEJRWNQD-UHFFFAOYSA-N	0	0	283.381	4.115	40	5		CIBBRN
CCOC(=O)c1c2ccccc2cc2ccccc21	ZINC000039258768	174167667	/nfs/dbraw/zinc/16/76/67/174167667.db2.gz	HAIGJDFIKOFIAB-UHFFFAOYSA-N	0	0	250.297	4.170	40	5		CIBBRN
CCc1cc([N+](=O)[O-])cc(C)c1NC(=O)c1ccccc1C	ZINC000045888461	175385385	/nfs/dbraw/zinc/38/53/85/175385385.db2.gz	YWCDJOSVBJNLQZ-UHFFFAOYSA-N	0	0	298.342	4.026	40	5		CIBBRN
Cc1ccc(C(=O)Nc2c(C)cc([N+](=O)[O-])cc2C)cc1C	ZINC000072228646	176343699	/nfs/dbraw/zinc/34/36/99/176343699.db2.gz	FOCSQWWCXWQMOJ-UHFFFAOYSA-N	0	0	298.342	4.081	40	5		CIBBRN
CCCc1ccc2nc3c(cccc3OCC)nc2c1	ZINC000076495121	177029132	/nfs/dbraw/zinc/02/91/32/177029132.db2.gz	HFAVNUFNCSDFJK-UHFFFAOYSA-N	0	0	266.344	4.134	40	5		CIBBRN
NNc1cc2c3ccccc3ccc2c2ccccc12	ZINC000090613151	333208292	/nfs/dbraw/zinc/20/82/92/333208292.db2.gz	UYWHHPOHPVKZSO-UHFFFAOYSA-N	0	0	258.324	4.432	40	5		CIBBRN
Nc1nnc(-c2ccc3ccc4cccc5ccc2c3c45)o1	ZINC000216825349	566932521	/nfs/dbraw/zinc/93/25/21/566932521.db2.gz	MQOWQKZWHPRAST-UHFFFAOYSA-N	0	0	285.306	4.216	40	5		CIBBRN
O=[N+]([O-])c1cccc(/C=C\C=C/c2ccccc2)c1	ZINC000017418982	567062581	/nfs/dbraw/zinc/06/25/81/567062581.db2.gz	BGLYLUXCFVPGNA-AVWDGMTFSA-N	0	0	251.285	4.321	40	5		CIBBRN
CC(=O)c1ccc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1	ZINC000225208347	567100836	/nfs/dbraw/zinc/10/08/36/567100836.db2.gz	WYQWNPHMMONJGV-UHFFFAOYSA-N	0	0	290.706	4.194	40	5		CIBBRN
Cc1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1[N+](=O)[O-]	ZINC000031723331	567181574	/nfs/dbraw/zinc/18/15/74/567181574.db2.gz	DHSKQZOTQWDACW-UHFFFAOYSA-N	0	0	265.353	4.204	40	5		CIBBRN
O=[N+]([O-])c1cccc(Oc2ccc(OC(F)(F)F)cc2)c1	ZINC000059526987	567193123	/nfs/dbraw/zinc/19/31/23/567193123.db2.gz	OPCMJVJFRUTSOQ-UHFFFAOYSA-N	0	0	299.204	4.286	40	5		CIBBRN
CCOC(=O)c1ccc2ccc3ccccc3c2c1	ZINC000001576999	567838328	/nfs/dbraw/zinc/83/83/28/567838328.db2.gz	XGGPWBCYWFCCES-UHFFFAOYSA-N	0	0	250.297	4.170	40	5		CIBBRN
Cc1nc(-c2ccccc2)cc2c3ccccc3oc(=O)c12	ZINC000001623763	567839851	/nfs/dbraw/zinc/83/98/51/567839851.db2.gz	ZNKKKAJLIFRIRH-UHFFFAOYSA-N	0	0	287.318	4.317	40	5		CIBBRN
O=[N+]([O-])c1ccc2c(c1)Cc1cc(Cl)cc(Cl)c1-2	ZINC000001638380	570348799	/nfs/dbraw/zinc/34/87/99/570348799.db2.gz	MCLYDGGEARNDPY-UHFFFAOYSA-N	0	0	280.110	4.473	40	5		CIBBRN