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([O-])c1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1	ZINC000073642110	304255278	/nfs/dbraw/zinc/25/52/78/304255278.db2.gz	HWPKOBDQKUHOES-UHFFFAOYSA-N	-1	0	284.227	3.101	40	5		CGBBRM
O=C(Nc1cc(Cl)c([N+](=O)[O-])cc1[O-])c1cccs1	ZINC000005770519	170138707	/nfs/dbraw/zinc/13/87/07/170138707.db2.gz	USIUWGRMUVSBJZ-UHFFFAOYSA-N	-1	0	298.707	3.268	40	5		CGBBRM
O=c1[nH]c2cccc([N+](=O)[O-])c2c([O-])c1-c1ccccc1	ZINC000685936852	544109337	/nfs/dbraw/zinc/10/93/37/544109337.db2.gz	AVCMOZDNDXEHAF-UHFFFAOYSA-N	-1	0	282.255	3.221	40	5		CGBBRM
O=Cc1cc(Cc2ccc(Cl)cc2)cc([N+](=O)[O-])c1[O-]	ZINC000059418626	369580830	/nfs/dbraw/zinc/58/08/30/369580830.db2.gz	VIJXSCBFDMGXLB-UHFFFAOYSA-N	-1	0	291.690	3.357	40	5		CGBBRM
O=C([O-])c1ccc2c(O)c3ccccc3c(O)c2c1	ZINC000104041632	304251756	/nfs/dbraw/zinc/25/17/56/304251756.db2.gz	KVCJFMDTTQNOMC-UHFFFAOYSA-N	-1	0	254.241	3.102	40	5		CGBBRM
O=C([O-])c1ccc([N+](=O)[O-])cc1Oc1ccccc1	ZINC000038885485	174158652	/nfs/dbraw/zinc/15/86/52/174158652.db2.gz	HDUUAIBSNJZTMQ-UHFFFAOYSA-N	-1	0	259.217	3.085	40	5		CGBBRM
O=C([O-])c1ccccc1Nc1ccc([N+](=O)[O-])cc1	ZINC000004903889	304270955	/nfs/dbraw/zinc/27/09/55/304270955.db2.gz	ZZPQUGLIFJZPGU-UHFFFAOYSA-N	-1	0	258.233	3.037	40	5		CGBBRM
O=C([O-])CCC(=O)Nc1ccnc2c3ccccc3ccc12	ZINC000040384379	174251713	/nfs/dbraw/zinc/25/17/13/174251713.db2.gz	DCHZPUKNEBJGPD-UHFFFAOYSA-N	-1	0	294.310	3.191	40	5		CGBBRM
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C/C(=O)[O-])o1	ZINC000004294427	368542057	/nfs/dbraw/zinc/54/20/57/368542057.db2.gz	HTUVPHPOOKWVEL-FNORWQNLSA-N	-1	0	273.244	3.261	40	5		CGBBRM
O=C([O-])c1cc([N+](=O)[O-])c(Br)c2ccccc12	ZINC000090685718	304227683	/nfs/dbraw/zinc/22/76/83/304227683.db2.gz	JMWKCZADLCMYID-UHFFFAOYSA-N	-1	0	296.076	3.209	40	5		CGBBRM
O=C([O-])/C=C/c1ccc(Oc2ccc([N+](=O)[O-])cc2)o1	ZINC000072228419	392204536	/nfs/dbraw/zinc/20/45/36/392204536.db2.gz	SINFUYQMEMQHDW-FNORWQNLSA-N	-1	0	275.216	3.078	40	5		CGBBRM
O=[N+]([O-])c1ccc(OCc2ccccc2)c([S-])c1	ZINC000006529625	170210719	/nfs/dbraw/zinc/21/07/19/170210719.db2.gz	IKWZPZBLGGOXNT-UHFFFAOYSA-N	-1	0	261.302	3.463	40	5	in-vitro	CGBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1NCCc1cccs1	ZINC000019845116	368773376	/nfs/dbraw/zinc/77/33/76/368773376.db2.gz	REKABMKTQCKVOR-UHFFFAOYSA-N	-1	0	292.316	3.009	40	5		CGBBRM
O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1ccc(Cl)cc1	ZINC000035982138	303999123	/nfs/dbraw/zinc/99/91/23/303999123.db2.gz	UNTGMXYIICQBFO-UHFFFAOYSA-N	-1	0	292.678	3.206	40	5		CGBBRM
COc1cccc(/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)[O-])c1	ZINC000001748115	368436768	/nfs/dbraw/zinc/43/67/68/368436768.db2.gz	YYRHLLBVFIMNOJ-DHDCSXOGSA-N	-1	0	299.282	3.229	40	5		CGBBRM
CN(c1ccc([N+](=O)[O-])cc1C(=O)[O-])C1CCCCC1	ZINC000019844971	184534884	/nfs/dbraw/zinc/53/48/84/184534884.db2.gz	JEUXTFIBUNJFBM-UHFFFAOYSA-N	-1	0	278.308	3.062	40	5		CGBBRM
C[C@@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000020549282	171246307	/nfs/dbraw/zinc/24/63/07/171246307.db2.gz	OHCHYALIUQFVJN-SKDRFNHKSA-N	-1	0	278.308	3.284	40	5		CGBBRM
O=C([O-])c1cccc2c(N3CCCC3)ccc([N+](=O)[O-])c12	ZINC000062719861	304265414	/nfs/dbraw/zinc/26/54/14/304265414.db2.gz	CTENMIRNFDAAPN-UHFFFAOYSA-N	-1	0	286.287	3.046	40	5		CGBBRM
O=C([O-])c1sc2c(c1Cl)c(F)ccc2[N+](=O)[O-]	ZINC000228954970	304285644	/nfs/dbraw/zinc/28/56/44/304285644.db2.gz	UEIXHUFWFBQMDC-UHFFFAOYSA-N	-1	0	275.644	3.300	40	5		CGBBRM
Cc1cccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])c1	ZINC000004905300	170038851	/nfs/dbraw/zinc/03/88/51/170038851.db2.gz	OSSMYPCKJASJKJ-UHFFFAOYSA-N	-1	0	272.260	3.345	40	5		CGBBRM
O=C([O-])c1cccc2nc3cc(Cl)ccc3nc21	ZINC000006745374	304266437	/nfs/dbraw/zinc/26/64/37/304266437.db2.gz	BKNYZPGHEKKBDS-UHFFFAOYSA-N	-1	0	258.664	3.135	40	5		CGBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1NC1CCCCCC1	ZINC000037387799	260098349	/nfs/dbraw/zinc/09/83/49/260098349.db2.gz	OXIAHVKYSRCYGG-UHFFFAOYSA-N	-1	0	278.308	3.428	40	5		CGBBRM
O=C1c2cccc([S-])c2-c2ccc([N+](=O)[O-])cc21	ZINC000001705955	304720951	/nfs/dbraw/zinc/72/09/51/304720951.db2.gz	DFCQMSLYXDDAKQ-UHFFFAOYSA-N	-1	0	257.270	3.095	40	5		CGBBRM
COc1ccc(/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)[O-])cc1	ZINC000001578114	368420967	/nfs/dbraw/zinc/42/09/67/368420967.db2.gz	ASQILWIGQHHKOO-GDNBJRDFSA-N	-1	0	299.282	3.229	40	5		CGBBRM
O=[N+]([O-])c1c([O-])cc(Br)cc1C(F)(F)F	ZINC000575691228	377966729	/nfs/dbraw/zinc/96/67/29/377966729.db2.gz	KTOKBPBGMKRGLT-UHFFFAOYSA-N	-1	0	286.003	3.082	40	5		CGBBRM
Cc1ccc2c(=O)c3cc(C(=O)[O-])ccc3oc2c1C	ZINC000062710499	301873278	/nfs/dbraw/zinc/87/32/78/301873278.db2.gz	SQDAKIXPBHKUBM-UHFFFAOYSA-N	-1	0	268.268	3.261	40	5		CGBBRM
O=C([O-])c1cc(/C=C\c2ccccc2)ccc1[N+](=O)[O-]	ZINC000005160214	304220160	/nfs/dbraw/zinc/22/01/60/304220160.db2.gz	WZECHOIXBZIMAD-SREVYHEPSA-N	-1	0	269.256	3.463	40	5		CGBBRM
CCCCOc1cc(Cl)c(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000225726092	256699941	/nfs/dbraw/zinc/69/99/41/256699941.db2.gz	VJNTZFMDUZLOJJ-UHFFFAOYSA-N	-1	0	273.672	3.125	40	5		CGBBRM
O=C([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1	ZINC000000001812	368269889	/nfs/dbraw/zinc/26/98/89/368269889.db2.gz	NWSQQZAVPSDJIB-ZZXKWVIFSA-N	-1	0	259.217	3.056	40	5	in-man	CGBBRM
COc1ccc([N+](=O)[O-])c2sc(C(=O)[O-])c(Cl)c21	ZINC000228967135	295254827	/nfs/dbraw/zinc/25/48/27/295254827.db2.gz	DSWQXGROTJTCQZ-UHFFFAOYSA-N	-1	0	287.680	3.170	40	5		CGBBRM
C[C@]1(C(=O)[O-])C(=O)Oc2c1c1ccccc1c1ccccc21	ZINC000001721762	300775182	/nfs/dbraw/zinc/77/51/82/300775182.db2.gz	HLWNWGPEWGPJAK-SFHVURJKSA-N	-1	0	292.290	3.254	40	5		CGBBRM
O=C([O-])c1ccc(/C=C/c2ccc([N+](=O)[O-])cc2)o1	ZINC000085390200	179047909	/nfs/dbraw/zinc/04/79/09/179047909.db2.gz	ZKKDEPQPVFIKFG-ZZXKWVIFSA-N	-1	0	259.217	3.056	40	5		CGBBRM
CCC[C@H](C)c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000002046309	368444835	/nfs/dbraw/zinc/44/48/35/368444835.db2.gz	FMQYNJAZGOHAHT-ZETCQYMHSA-N	-1	0	254.242	3.112	40	5		CGBBRM
O=C([O-])c1ccc(Nc2ccccc2F)c([N+](=O)[O-])c1	ZINC000019845084	368773189	/nfs/dbraw/zinc/77/31/89/368773189.db2.gz	BFRMKQQGQCNGEA-UHFFFAOYSA-N	-1	0	276.223	3.176	40	5		CGBBRM
O=C([O-])c1cc2cc3ccccc3cc2ccc1=O	ZINC000003847107	304229203	/nfs/dbraw/zinc/22/92/03/304229203.db2.gz	MSEMYVAJANESFP-UHFFFAOYSA-N	-1	0	250.253	3.051	40	5		CGBBRM
O=C([O-])/C(=C\c1cccc([N+](=O)[O-])c1)c1cccs1	ZINC000006220879	170183572	/nfs/dbraw/zinc/18/35/72/170183572.db2.gz	NGBGSWITNSSTOG-FLIBITNWSA-N	-1	0	275.285	3.282	40	5		CGBBRM
O=[N+]([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1[O-]	ZINC000002540143	304798824	/nfs/dbraw/zinc/79/88/24/304798824.db2.gz	VRQKCPBODHTCFI-UHFFFAOYSA-N	-1	0	275.104	3.338	40	5		CGBBRM
CCC[C@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000002038099	368444417	/nfs/dbraw/zinc/44/44/17/368444417.db2.gz	PSOZMUMWCXLRKX-ZETCQYMHSA-N	-1	0	254.242	3.112	40	5		CGBBRM
C[C@@]1(C(=O)[O-])C(=O)Oc2c1c1ccccc1c1ccccc21	ZINC000004973019	368559954	/nfs/dbraw/zinc/55/99/54/368559954.db2.gz	HLWNWGPEWGPJAK-GOSISDBHSA-N	-1	0	292.290	3.254	40	5		CGBBRM
COc1ccccc1/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000017039673	368727160	/nfs/dbraw/zinc/72/71/60/368727160.db2.gz	ZEXNDJWNSXZPHB-GXDHUFHOSA-N	-1	0	299.282	3.229	40	5		CGBBRM
O=C([O-])c1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1	ZINC000073642017	304255281	/nfs/dbraw/zinc/25/52/81/304255281.db2.gz	UBNDVKPOHBJDHB-UHFFFAOYSA-N	-1	0	284.227	3.101	40	5		CGBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1OCc1ccccc1F	ZINC000035414875	172188940	/nfs/dbraw/zinc/18/89/40/172188940.db2.gz	KQSATUDRBYNUMQ-UHFFFAOYSA-N	-1	0	291.234	3.011	40	5		CGBBRM
O=C([O-])c1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1	ZINC000039964915	304230695	/nfs/dbraw/zinc/23/06/95/304230695.db2.gz	KCWWKJNNOFKGFG-UHFFFAOYSA-N	-1	0	284.227	3.101	40	5		CGBBRM
Cc1cccc(OCc2ccc([N+](=O)[O-])cc2C(=O)[O-])c1	ZINC000072209195	397640250	/nfs/dbraw/zinc/64/02/50/397640250.db2.gz	BIHLMTUJKZLVDT-UHFFFAOYSA-N	-1	0	287.271	3.180	40	5		CGBBRM
O=C([O-])c1cc2cc3c(cc2c2ccccc12)OCO3	ZINC000001569656	304229222	/nfs/dbraw/zinc/22/92/22/304229222.db2.gz	GNWWDKHZJOUXAD-UHFFFAOYSA-N	-1	0	266.252	3.420	40	5		CGBBRM
O=C1c2ccccc2-c2cc([S-])c([N+](=O)[O-])cc21	ZINC000001706443	368433241	/nfs/dbraw/zinc/43/32/41/368433241.db2.gz	DBHAPQOKRNTQAN-UHFFFAOYSA-N	-1	0	257.270	3.095	40	5		CGBBRM
COc1ccccc1/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000001748104	368436738	/nfs/dbraw/zinc/43/67/38/368436738.db2.gz	ZEXNDJWNSXZPHB-UVTDQMKNSA-N	-1	0	299.282	3.229	40	5		CGBBRM
O=C([O-])/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000001095849	368402323	/nfs/dbraw/zinc/40/23/23/368402323.db2.gz	AYKTVOLPMVPDMN-UVTDQMKNSA-N	-1	0	269.256	3.220	40	5		CGBBRM
O=[N+]([O-])c1c([O-])cc(C(F)(F)F)cc1Br	ZINC000169801777	392610672	/nfs/dbraw/zinc/61/06/72/392610672.db2.gz	GGUFNPLROBJXGV-UHFFFAOYSA-N	-1	0	286.003	3.082	40	5		CGBBRM
COc1cccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])c1	ZINC000021046154	171294200	/nfs/dbraw/zinc/29/42/00/171294200.db2.gz	VIHPQSXPTMCYHC-UHFFFAOYSA-N	-1	0	288.259	3.045	40	5		CGBBRM
O=C(Nc1cccc(Cl)c1)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000001634302	368424973	/nfs/dbraw/zinc/42/49/73/368424973.db2.gz	IQYMVVCMLCXPEU-UHFFFAOYSA-N	-1	0	292.678	3.206	40	5		CGBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1COCc1ccccc1	ZINC000072209192	397640240	/nfs/dbraw/zinc/64/02/40/397640240.db2.gz	IQINZHBPOMWYNX-UHFFFAOYSA-N	-1	0	287.271	3.010	40	5		CGBBRM
C[C@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000020549285	171246282	/nfs/dbraw/zinc/24/62/82/171246282.db2.gz	OHCHYALIUQFVJN-JOYOIKCWSA-N	-1	0	278.308	3.284	40	5		CGBBRM
O=C([O-])/C=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1	ZINC000002141982	368447880	/nfs/dbraw/zinc/44/78/80/368447880.db2.gz	ZUDRZKWAUVPDHR-BJMVGYQFSA-N	-1	0	299.282	3.272	40	5		CGBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1ccc(F)cc1	ZINC000020555044	391939617	/nfs/dbraw/zinc/93/96/17/391939617.db2.gz	QUDRQHJOUPVLNT-UHFFFAOYSA-N	-1	0	276.223	3.176	40	5		CGBBRM
COc1ccc(/C(=C\c2ccccc2[N+](=O)[O-])C(=O)[O-])cc1	ZINC000004917921	170041012	/nfs/dbraw/zinc/04/10/12/170041012.db2.gz	ICWNENJXDATFIQ-GXDHUFHOSA-N	-1	0	299.282	3.229	40	5		CGBBRM
O=C([O-])c1ccc([N+](=O)[O-])c(NC2CCCCC2)c1	ZINC000005660002	170125078	/nfs/dbraw/zinc/12/50/78/170125078.db2.gz	VJXPEUCGFQFSGZ-UHFFFAOYSA-N	-1	0	264.281	3.038	40	5		CGBBRM
O=C([O-])c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12	ZINC000021982931	171344816	/nfs/dbraw/zinc/34/48/16/171344816.db2.gz	GHCVNNFGIZNCMK-UHFFFAOYSA-N	-1	0	296.282	3.296	40	5		CGBBRM
O=[N+]([O-])c1ccc(Sc2ccccc2[N+](=O)[O-])cc1[O-]	ZINC000035185426	172039416	/nfs/dbraw/zinc/03/94/16/172039416.db2.gz	JVPXZZIIPPRUQJ-UHFFFAOYSA-N	-1	0	292.272	3.360	40	5		CGBBRM
O=C([O-])c1cccc([N+](=O)[O-])c1Sc1ccccc1	ZINC000035572161	172268523	/nfs/dbraw/zinc/26/85/23/172268523.db2.gz	VRZOXXQWWINDLO-UHFFFAOYSA-N	-1	0	275.285	3.444	40	5		CGBBRM
O=C([O-])/C(=C\c1ccccc1[N+](=O)[O-])c1ccccc1	ZINC000001666555	368427208	/nfs/dbraw/zinc/42/72/08/368427208.db2.gz	YLWQPIVSPODKCB-RAXLEYEMSA-N	-1	0	269.256	3.220	40	5		CGBBRM
O=C([O-])/C=C/c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1	ZINC000011864111	368597905	/nfs/dbraw/zinc/59/79/05/368597905.db2.gz	SMARJHDDHWGKBL-RMKNXTFCSA-N	-1	0	299.282	3.272	40	5		CGBBRM
O=c1[nH]c2c(cccc2[N+](=O)[O-])c([O-])c1-c1ccccc1	ZINC000036185266	541860491	/nfs/dbraw/zinc/86/04/91/541860491.db2.gz	XWRIMEVQDODFAZ-UHFFFAOYSA-N	-1	0	282.255	3.221	40	5	in-vivo	CGBBRM
O=C([O-])c1ccc2sc3ccccc3c(=O)c2c1	ZINC000005410953	304254910	/nfs/dbraw/zinc/25/49/10/304254910.db2.gz	PPFNJKRRFYQNLD-UHFFFAOYSA-N	-1	0	256.282	3.113	40	5		CGBBRM
COc1ccc(/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[O-])cc1	ZINC000017128824	368728302	/nfs/dbraw/zinc/72/83/02/368728302.db2.gz	ASQILWIGQHHKOO-XNTDXEJSSA-N	-1	0	299.282	3.229	40	5		CGBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1COc1ccc(F)cc1	ZINC000072209198	304227823	/nfs/dbraw/zinc/22/78/23/304227823.db2.gz	HDCYFJBLVULCNE-UHFFFAOYSA-N	-1	0	291.234	3.011	40	5		CGBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1COc1ccccc1F	ZINC000072209197	397640116	/nfs/dbraw/zinc/64/01/16/397640116.db2.gz	UYCZOFDEOVIAHN-UHFFFAOYSA-N	-1	0	291.234	3.011	40	5		CGBBRM
CCOc1ccc2oc3ccc(C(=O)[O-])cc3c(=O)c2c1	ZINC000062710525	369628822	/nfs/dbraw/zinc/62/88/22/369628822.db2.gz	MASQHSXQETYBOA-UHFFFAOYSA-N	-1	0	284.267	3.043	40	5		CGBBRM
O=C([O-])[C@H](Cc1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000003844670	304171421	/nfs/dbraw/zinc/17/14/21/304171421.db2.gz	VPTFXYMUESUDTF-CQSZACIVSA-N	-1	0	271.272	3.006	40	5		CGBBRM
CCc1ccc2oc3ccc(C(=O)[O-])cc3c(=O)c2c1	ZINC000062710505	392131708	/nfs/dbraw/zinc/13/17/08/392131708.db2.gz	OHIFMXVUIZHUQV-UHFFFAOYSA-N	-1	0	268.268	3.207	40	5		CGBBRM
O=C([O-])c1cc(Oc2ccccc2)ccc1[N+](=O)[O-]	ZINC000022163863	171365435	/nfs/dbraw/zinc/36/54/35/171365435.db2.gz	ZSNNELPPGKIDBW-UHFFFAOYSA-N	-1	0	259.217	3.085	40	5		CGBBRM
Cc1ccccc1COc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000035414882	172189109	/nfs/dbraw/zinc/18/91/09/172189109.db2.gz	FUVODKMTRWMVMY-UHFFFAOYSA-N	-1	0	287.271	3.180	40	5		CGBBRM
Cc1cc2c(=O)c3ccccc3oc2c(C(=O)[O-])c1C	ZINC000005759975	301435102	/nfs/dbraw/zinc/43/51/02/301435102.db2.gz	CZFNWHCMZWJWIW-UHFFFAOYSA-N	-1	0	268.268	3.261	40	5		CGBBRM
COc1ccc(/C(=C/c2ccccc2[N+](=O)[O-])C(=O)[O-])cc1	ZINC000001581311	368421002	/nfs/dbraw/zinc/42/10/02/368421002.db2.gz	ICWNENJXDATFIQ-UVTDQMKNSA-N	-1	0	299.282	3.229	40	5		CGBBRM
O=c1oc2cc([O-])ccc2c2oc3cc4c(cc3c21)OCO4	ZINC000002561256	285228541	/nfs/dbraw/zinc/22/85/41/285228541.db2.gz	URMVEUAWRUQHON-UHFFFAOYSA-N	-1	0	296.234	3.127	40	5	endogenous,in-man	CGBBRM
Cc1ccccc1OCc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000072209194	397639992	/nfs/dbraw/zinc/63/99/92/397639992.db2.gz	CFYYTNYQRMXZSR-UHFFFAOYSA-N	-1	0	287.271	3.180	40	5		CGBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1	ZINC000035414851	172189069	/nfs/dbraw/zinc/18/90/69/172189069.db2.gz	VTASYXKZODCZAF-UHFFFAOYSA-N	-1	0	291.234	3.011	40	5		CGBBRM
O=S(=O)([O-])c1ccc2c(ccc3ccccc32)c1	ZINC000001641031	368426298	/nfs/dbraw/zinc/42/62/98/368426298.db2.gz	LUDIBEMMLLZFBF-UHFFFAOYSA-N	-1	0	258.298	3.240	40	5		CGBBRM
O=C(c1cc(Cl)c([N+](=O)[O-])[n-]1)C(Cl)(Cl)Cl	ZINC000217653670	376177948	/nfs/dbraw/zinc/17/79/48/376177948.db2.gz	PAWYNDCSAZJVNZ-UHFFFAOYSA-N	-1	0	291.905	3.129	40	5		CGBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1COC1CCCCC1	ZINC000072209191	397640218	/nfs/dbraw/zinc/64/02/18/397640218.db2.gz	GBJHFWYYNDLSQY-UHFFFAOYSA-N	-1	0	279.292	3.142	40	5		CGBBRM
CCC[C@@H](C)c1cc([N+](=O)[O-])c([O-])c([N+](=O)[O-])c1	ZINC000001583640	368421216	/nfs/dbraw/zinc/42/12/16/368421216.db2.gz	FMQYNJAZGOHAHT-SSDOTTSWSA-N	-1	0	254.242	3.112	40	5		CGBBRM
Cc1[nH]c(=O)c2oc3cc4ccccc4cc3c2c1C(=O)[O-]	ZINC000005503800	368562975	/nfs/dbraw/zinc/56/29/75/368562975.db2.gz	YAMFJLJQNZGQRO-UHFFFAOYSA-N	-1	0	293.278	3.434	40	5		CGBBRM
O=C([O-])c1ccc([N+](=O)[O-])cc1Oc1ccccc1F	ZINC000070231983	369790272	/nfs/dbraw/zinc/79/02/72/369790272.db2.gz	QNOHISBMHBODHI-UHFFFAOYSA-N	-1	0	277.207	3.224	40	5		CGBBRM
Cc1ccc(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	ZINC000021508886	171309041	/nfs/dbraw/zinc/30/90/41/171309041.db2.gz	MWRTZOJKSYZCAG-UHFFFAOYSA-N	-1	0	272.260	3.345	40	5		CGBBRM
CCC(CC)(CC(=O)[O-])C(=O)c1cccc([N+](=O)[O-])c1	ZINC000039319979	369148666	/nfs/dbraw/zinc/14/86/66/369148666.db2.gz	LZZGAXZTDQAHHH-UHFFFAOYSA-N	-1	0	279.292	3.059	40	5		CGBBRM
O=C([O-])CCCCCNc1c(Cl)cccc1[N+](=O)[O-]	ZINC000011113807	170415432	/nfs/dbraw/zinc/41/54/32/170415432.db2.gz	LURQAKJLJHKOIM-UHFFFAOYSA-N	-1	0	286.715	3.305	40	5		CGBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1NCc1ccc(F)cc1	ZINC000019845074	170893514	/nfs/dbraw/zinc/89/35/14/170893514.db2.gz	MRYFHGOQUIAUTE-UHFFFAOYSA-N	-1	0	290.250	3.044	40	5		CGBBRM
C[C@@H]1CCCC[C@H]1Nc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000020549284	171246113	/nfs/dbraw/zinc/24/61/13/171246113.db2.gz	OHCHYALIUQFVJN-BXKDBHETSA-N	-1	0	278.308	3.284	40	5		CGBBRM
CCCOc1c(C(=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]	ZINC000225284528	376300221	/nfs/dbraw/zinc/30/02/21/376300221.db2.gz	HDGLWHAGAADBHO-UHFFFAOYSA-N	-1	0	281.308	3.379	40	5		CGBBRM
O=[N+]([O-])c1ccc([N-]c2nc3ccccc3o2)cc1	ZINC000003850814	368521026	/nfs/dbraw/zinc/52/10/26/368521026.db2.gz	VITGTHQUYHJKCN-UHFFFAOYSA-N	-1	0	255.233	3.480	40	5		CGBBRM
O=C([O-])/C(=C\c1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000003844895	169914854	/nfs/dbraw/zinc/91/48/54/169914854.db2.gz	QJDMBTXQRHVJFT-RAXLEYEMSA-N	-1	0	269.256	3.220	40	5		CGBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1OCc1ccc(F)cc1	ZINC000035414885	172189040	/nfs/dbraw/zinc/18/90/40/172189040.db2.gz	ZMUVJSNUFIEGAJ-UHFFFAOYSA-N	-1	0	291.234	3.011	40	5		CGBBRM
O=C([O-])Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1	ZINC000036193711	172505468	/nfs/dbraw/zinc/50/54/68/172505468.db2.gz	YVCJAQWGFOCPOS-UHFFFAOYSA-N	-1	0	273.244	3.014	40	5		CGBBRM
O=C([O-])c1c2c(cc3c(=O)c4ccccc4[nH]c31)CCCC2	ZINC000005594083	304217790	/nfs/dbraw/zinc/21/77/90/304217790.db2.gz	BWGVLBFEXFBNOO-UHFFFAOYSA-N	-1	0	293.322	3.258	40	5		CGBBRM
O=C([O-])c1cnc2ccc3ncccc3c2c1Cl	ZINC000218259425	304279336	/nfs/dbraw/zinc/27/93/36/304279336.db2.gz	SHCHNPVFQJHKRQ-UHFFFAOYSA-N	-1	0	258.664	3.135	40	5		CGBBRM
COc1ccc(C(=O)C=C([O-])c2cccc([N+](=O)[O-])c2)cc1	ZINC000100405779	370278140	/nfs/dbraw/zinc/27/81/40/370278140.db2.gz	IGEZAWGTOAHSLD-UHFFFAOYSA-N	-1	0	299.282	3.059	40	5		CGBBRM
O=C1[N-]C(=O)/C(=C\c2c3ccccc3cc3ccccc32)N1	ZINC000001098661	296356588	/nfs/dbraw/zinc/35/65/88/296356588.db2.gz	SBPYHDWXMCLEJG-MHWRWJLKSA-N	-1	0	288.306	3.173	40	5		CGBBRM
O=C([O-])c1cc([N+](=O)[O-])ccc1Nc1ccccc1F	ZINC000022145998	171356875	/nfs/dbraw/zinc/35/68/75/171356875.db2.gz	LOBVWUFFCWIUDD-UHFFFAOYSA-N	-1	0	276.223	3.176	40	5		CGBBRM
COc1cc(NC2CCCCC2)c([N+](=O)[O-])cc1C(=O)[O-]	ZINC000045957619	175389385	/nfs/dbraw/zinc/38/93/85/175389385.db2.gz	NXLYLVOECWFXAI-UHFFFAOYSA-N	-1	0	294.307	3.046	40	5		CGBBRM
Cc1ccc(OCc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	ZINC000072209196	369815844	/nfs/dbraw/zinc/81/58/44/369815844.db2.gz	FPMDGJWHEVBZIO-UHFFFAOYSA-N	-1	0	287.271	3.180	40	5		CGBBRM
Cc1ccc(Sc2n[nH]c(C(F)F)n2)c([N+](=O)[O-])c1	ZINC000216903974	376168467	/nfs/dbraw/zinc/16/84/67/376168467.db2.gz	LRSKMENAGBJANP-UHFFFAOYSA-N	-1	0	286.263	3.110	40	5		CGBBRM
CCC[C@@H](C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000001583639	368420860	/nfs/dbraw/zinc/42/08/60/368420860.db2.gz	PSOZMUMWCXLRKX-SSDOTTSWSA-N	-1	0	254.242	3.112	40	5		CGBBRM
Nc1ccccc1Sc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000001595374	368422318	/nfs/dbraw/zinc/42/23/18/368422318.db2.gz	XRMHLBCVMYFAJW-UHFFFAOYSA-N	-1	0	290.300	3.026	40	5		CGBBRM
CC(C)Oc1c(C(=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]	ZINC000225284418	393010482	/nfs/dbraw/zinc/01/04/82/393010482.db2.gz	DHNBWYSCZRAKRX-UHFFFAOYSA-N	-1	0	281.308	3.378	40	5		CGBBRM
O=C(Nc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1[O-]	ZINC000001848291	304001676	/nfs/dbraw/zinc/00/16/76/304001676.db2.gz	UOHLBUBEMXVTMQ-UHFFFAOYSA-N	-1	0	292.678	3.206	40	5		CGBBRM
O=P([O-])([O-])Oc1c(O)c2ccccc2c2ccccc21	ZINC000001689477	368431654	/nfs/dbraw/zinc/43/16/54/368431654.db2.gz	FBPTUSDSHLVZBC-UHFFFAOYSA-N	-1	0	290.211	3.170	40	5		CGBBRM
Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C\C(=O)[O-])o1	ZINC000006130948	170178862	/nfs/dbraw/zinc/17/88/62/170178862.db2.gz	CGSJRTMBJMQGOB-DAXSKMNVSA-N	-1	0	273.244	3.261	40	5		CGBBRM
COc1cccc(/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)[O-])c1	ZINC000017039676	170723657	/nfs/dbraw/zinc/72/36/57/170723657.db2.gz	YYRHLLBVFIMNOJ-OQLLNIDSSA-N	-1	0	299.282	3.229	40	5		CGBBRM
C[C@H]1CCCC[C@@H]1Nc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000020549283	171246309	/nfs/dbraw/zinc/24/63/09/171246309.db2.gz	OHCHYALIUQFVJN-CABZTGNLSA-N	-1	0	278.308	3.284	40	5		CGBBRM
O=C([O-])c1ccc2oc3ccc(Cl)cc3c(=O)c2c1	ZINC000062710514	304254886	/nfs/dbraw/zinc/25/48/86/304254886.db2.gz	VQTMHJSUIGMOLT-UHFFFAOYSA-N	-1	0	274.659	3.298	40	5		CGBBRM
O=C([O-])c1cc(=S)cc2[nH]c3ccccc3nc1-2	ZINC000110004618	186281823	/nfs/dbraw/zinc/28/18/23/186281823.db2.gz	HFXPAMAHJIZZFC-UHFFFAOYSA-N	-1	0	256.286	3.095	40	5		CGBBRM
COc1ccccc1Nc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000005586949	170116074	/nfs/dbraw/zinc/11/60/74/170116074.db2.gz	WZJZEMMMZTVEAK-UHFFFAOYSA-N	-1	0	288.259	3.045	40	5		CGBBRM
CC(C)(C)OC(=O)Nc1cc(Cl)c([N+](=O)[O-])cc1[O-]	ZINC000228927719	376453363	/nfs/dbraw/zinc/45/33/63/376453363.db2.gz	CRIMWKUPTUBXDD-UHFFFAOYSA-N	-1	0	288.687	3.301	40	5		CGBBRM
O=C([O-])c1cc2ccccc2c2c3c(ccc12)OCO3	ZINC000001716378	304229472	/nfs/dbraw/zinc/22/94/72/304229472.db2.gz	DPHBABDLCQBJHS-UHFFFAOYSA-N	-1	0	266.252	3.420	40	5		CGBBRM
C[C@@H]1CCCCN1c1c(Cl)cc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000070462571	296321072	/nfs/dbraw/zinc/32/10/72/296321072.db2.gz	OLLDYRWMCYKJGT-MRVPVSSYSA-N	-1	0	298.726	3.325	40	5		CGBBRM
O=C([O-])CCCCCNc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000010861809	368586065	/nfs/dbraw/zinc/58/60/65/368586065.db2.gz	VGASUSQEAODADA-UHFFFAOYSA-N	-1	0	286.715	3.305	40	5		CGBBRM
O=C([O-])c1ccccc1Oc1cccc([N+](=O)[O-])c1	ZINC000000081109	368284466	/nfs/dbraw/zinc/28/44/66/368284466.db2.gz	GMOXZMUNJIZOHU-UHFFFAOYSA-N	-1	0	259.217	3.085	40	5		CGBBRM
COc1c2c3c(cc4ccccc4c3c(O)c1OC)NC2=O	ZINC000014779271	277365520	/nfs/dbraw/zinc/36/55/20/277365520.db2.gz	PHKYZFGDNGACRM-UHFFFAOYSA-N	-1	0	295.294	3.282	40	5	endogenous,in-man	CGBBRM
O=C([O-])c1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1	ZINC000073642039	304230720	/nfs/dbraw/zinc/23/07/20/304230720.db2.gz	MLVZLXLKOYBVMN-UHFFFAOYSA-N	-1	0	284.227	3.101	40	5		CGBBRM
Cc1ccccc1Nc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000021806956	171327780	/nfs/dbraw/zinc/32/77/80/171327780.db2.gz	PWJUMWVAWWCHAJ-UHFFFAOYSA-N	-1	0	272.260	3.345	40	5		CGBBRM
O=C([O-])c1ccc(/C=C/c2cccc([N+](=O)[O-])c2)o1	ZINC000085390197	179047608	/nfs/dbraw/zinc/04/76/08/179047608.db2.gz	WGHJZWSVCHUIBO-SNAWJCMRSA-N	-1	0	259.217	3.056	40	5		CGBBRM
O=C([O-])[C@@H](Cc1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000003844671	304094277	/nfs/dbraw/zinc/09/42/77/304094277.db2.gz	VPTFXYMUESUDTF-AWEZNQCLSA-N	-1	0	271.272	3.006	40	5		CGBBRM
O=C([O-])c1cccc([N+](=O)[O-])c1Nc1ccccc1	ZINC000005390993	304265230	/nfs/dbraw/zinc/26/52/30/304265230.db2.gz	WBCLJNZXAOMGGR-UHFFFAOYSA-N	-1	0	258.233	3.037	40	5		CGBBRM
O=c1[nH]c2ccc([N+](=O)[O-])cc2c([O-])c1-c1ccccc1	ZINC000036185238	369013837	/nfs/dbraw/zinc/01/38/37/369013837.db2.gz	FHJYCGCXAYLWFD-UHFFFAOYSA-N	-1	0	282.255	3.221	40	5	in-vivo	CGBBRM
O=C([O-])c1cc2cc(-c3ccccc3)[nH]c2c([N+](=O)[O-])c1	ZINC000083428770	370004023	/nfs/dbraw/zinc/00/40/23/370004023.db2.gz	VJPDDMKAPSYDDQ-UHFFFAOYSA-N	-1	0	282.255	3.441	40	5		CGBBRM
O=C([O-])CCCSc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000005583021	170116195	/nfs/dbraw/zinc/11/61/95/170116195.db2.gz	WMVWVHRAIXKTED-UHFFFAOYSA-N	-1	0	298.345	3.161	40	5		CGBBRM
Cc1ccc2c(ccc3ncc(C(=O)[O-])c(Cl)c32)n1	ZINC000218259629	392995940	/nfs/dbraw/zinc/99/59/40/392995940.db2.gz	KDZWDEMYGSNBSO-UHFFFAOYSA-N	-1	0	272.691	3.443	40	5		CGBBRM
C[C@H]1CCCCN1c1c(Cl)cc(C(=O)[O-])cc1[N+](=O)[O-]	ZINC000070462572	299770512	/nfs/dbraw/zinc/77/05/12/299770512.db2.gz	OLLDYRWMCYKJGT-QMMMGPOBSA-N	-1	0	298.726	3.325	40	5		CGBBRM
CCC(CC)(CC(=O)[O-])C(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000039319969	369149368	/nfs/dbraw/zinc/14/93/68/369149368.db2.gz	KTZMULBNYCEWIE-UHFFFAOYSA-N	-1	0	293.319	3.367	40	5		CGBBRM
CCc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)[O-])o1	ZINC000226314828	189772590	/nfs/dbraw/zinc/77/25/90/189772590.db2.gz	QXFGFEYMSGJJLX-UHFFFAOYSA-N	-1	0	261.233	3.115	40	5		CGBBRM
CC1CCN(c2c(Cl)cc(C(=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000070462573	369802744	/nfs/dbraw/zinc/80/27/44/369802744.db2.gz	GCNWDZPLJPWIKH-UHFFFAOYSA-N	-1	0	298.726	3.183	40	5		CGBBRM
Cc1ccc(COc2ccc([N+](=O)[O-])cc2C(=O)[O-])cc1	ZINC000035414887	172189226	/nfs/dbraw/zinc/18/92/26/172189226.db2.gz	FMXDVYITXNFSSX-UHFFFAOYSA-N	-1	0	287.271	3.180	40	5		CGBBRM
O=C([O-])c1cc(/C=C/c2ccccc2)ccc1[N+](=O)[O-]	ZINC000001610707	169724430	/nfs/dbraw/zinc/72/44/30/169724430.db2.gz	WZECHOIXBZIMAD-VOTSOKGWSA-N	-1	0	269.256	3.463	40	5		CGBBRM