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]1COC[C@@H](C)N1c1c(Cl)c(Cl)c(Cl)c([N+](=O)[O-])c1[N+](=O)[O-]	ZINC000005211497	204118731	/nfs/dbraw/zinc/11/87/31/204118731.db2.gz	IZICEQPHWFUIOI-PHDIDXHHSA-N	0	0	384.603	4.077	10	5		GIBERN
O=C(c1ccc(Br)cc1)N1CCS[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000012276919	204389891	/nfs/dbraw/zinc/38/98/91/204389891.db2.gz	AERRUZAVUXYPQA-INIZCTEOSA-N	0	0	393.262	4.245	10	5		GIBERN
O=C(CCC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	ZINC000036464350	205017573	/nfs/dbraw/zinc/01/75/73/205017573.db2.gz	LDKZFGVWYVWUSG-UHFFFAOYSA-N	0	0	391.870	4.438	10	5	in-vitro	GIBERN
CN(C(=O)OC(C)(C)C)[C@H]1CCCN(c2nc3cc([N+](=O)[O-])ccc3s2)C1	ZINC000095074490	205435436	/nfs/dbraw/zinc/43/54/36/205435436.db2.gz	BQSAJWNVFWKBFT-ZDUSSCGKSA-N	0	0	392.481	4.040	10	5		GIBERN
C[C@@H]1CCCCN1c1c(Br)cc([N+](=O)[O-])cc1Br	ZINC000226316594	136192684	/nfs/dbraw/zinc/19/26/84/136192684.db2.gz	PKDGKFJSZAOODE-MRVPVSSYSA-N	0	0	378.064	4.499	10	5		GIBERN
Cc1ccc(-n2nc3c(c2NC(=O)c2ccc([N+](=O)[O-])cc2)CSC3)cc1C	ZINC000004224473	204032793	/nfs/dbraw/zinc/03/27/93/204032793.db2.gz	BHEZNTOKFOQTQR-UHFFFAOYSA-N	0	0	394.456	4.396	10	5		GIBERN
COc1ccc(/C=C/C(=O)Nc2ccc(C)cc2[N+](=O)[O-])cc1Br	ZINC000005698328	204147644	/nfs/dbraw/zinc/14/76/44/204147644.db2.gz	DUGBHJNIVZJESD-VMPITWQZSA-N	0	0	391.221	4.326	10	5		GIBERN
O=C1c2cc(Br)c([N+](=O)[O-])cc2C(=O)N1c1cccc2ccccc21	ZINC000005949122	204159076	/nfs/dbraw/zinc/15/90/76/204159076.db2.gz	SIZNZNDIEOSKLA-UHFFFAOYSA-N	0	0	397.184	4.311	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC(CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)CC1	ZINC000085332699	205399986	/nfs/dbraw/zinc/39/99/86/205399986.db2.gz	OTFVNCXLUFDSHN-UHFFFAOYSA-N	0	0	392.481	4.210	10	5		GIBERN
O=C(c1ccc([N+](=O)[O-])cc1)n1c2ccccc2nc1-c1nc2ccccc2o1	ZINC000028115700	206027482	/nfs/dbraw/zinc/02/74/82/206027482.db2.gz	OUQIJTGZPCGCPV-UHFFFAOYSA-N	0	0	384.351	4.441	10	5		GIBERN
C[C@H]1CCCN(c2c(Br)cc([N+](=O)[O-])cc2Br)C1	ZINC000226316581	136192670	/nfs/dbraw/zinc/19/26/70/136192670.db2.gz	CDVPZBUTYCFTTJ-QMMMGPOBSA-N	0	0	378.064	4.356	10	5		GIBERN
O=C(CCC[N@@+]1([O-])CC[C@](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	ZINC000605696800	717186052	/nfs/dbraw/zinc/18/60/52/717186052.db2.gz	LDKZFGVWYVWUSG-SAIGFBBZSA-N	0	0	391.870	4.438	10	5		GIBERN
Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1	ZINC000095930184	570407647	/nfs/dbraw/zinc/40/76/47/570407647.db2.gz	JUVQLZBJFOGEEO-GOTSBHOMSA-N	0	0	399.494	4.320	10	5	investigational	GIBERN
CCCCCCOc1ccc(OS(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1	ZINC000226862641	570462040	/nfs/dbraw/zinc/46/20/40/570462040.db2.gz	PDWSGXNOHBASBM-UHFFFAOYSA-N	0	0	397.424	4.461	10	5		GIBERN
COc1ccc(C)c2sc(NC(=O)/C=C/c3ccc([N+](=O)[O-])s3)nc21	ZINC000004331500	204039500	/nfs/dbraw/zinc/03/95/00/204039500.db2.gz	CQVYHCTXFNEFIL-QPJJXVBHSA-N	0	0	375.431	4.235	10	5		GIBERN
Cc1c2nc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2ccc1Cl	ZINC000004331466	204039838	/nfs/dbraw/zinc/03/98/38/204039838.db2.gz	DPGVHEXOBNVYSH-UHFFFAOYSA-N	0	0	392.780	4.327	10	5		GIBERN
CCCOc1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2OC)cc1OC	ZINC000005793705	204151784	/nfs/dbraw/zinc/15/17/84/204151784.db2.gz	JMRDRSPQAVETPZ-UXBLZVDNSA-N	0	0	386.404	4.053	10	5		GIBERN
CC(C)COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1	ZINC000005380622	204129503	/nfs/dbraw/zinc/12/95/03/204129503.db2.gz	YJOUEYLMJNTZKY-UHFFFAOYSA-N	0	0	376.796	4.313	10	5		GIBERN
COc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/c1ccc(OC(C)C)c(OC)c1	ZINC000001945552	203923966	/nfs/dbraw/zinc/92/39/66/203923966.db2.gz	MAOKOJQEYLODJX-UXBLZVDNSA-N	0	0	386.404	4.051	10	5		GIBERN
CCCc1ccc(OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cc1	ZINC000005597709	204141928	/nfs/dbraw/zinc/14/19/28/204141928.db2.gz	MTBOYGRONFFSBX-UHFFFAOYSA-N	0	0	393.237	4.327	10	5		GIBERN
Cc1ccc2c(c1)c(=O)c1ccccc1n2CC(=O)Nc1c(F)cccc1F	ZINC000006720332	204194502	/nfs/dbraw/zinc/19/45/02/204194502.db2.gz	RULRYTRSBJLANO-UHFFFAOYSA-N	0	0	378.378	4.380	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@@H](CNc2nc3cc([N+](=O)[O-])ccc3s2)C1	ZINC000095085279	205437357	/nfs/dbraw/zinc/43/73/57/205437357.db2.gz	ADBPDDXZLOQRAK-LBPRGKRZSA-N	0	0	392.481	4.264	10	5		GIBERN
Cc1nc(NC(=O)COc2ccccc2C)sc1Cc1cccc([N+](=O)[O-])c1	ZINC000036639440	534462998	/nfs/dbraw/zinc/46/29/98/534462998.db2.gz	ATRWMZXSWUOLLA-UHFFFAOYSA-N	0	0	397.456	4.276	10	5		GIBERN
Cc1cc([N+](=O)[O-])nn1Cc1ccc(C(=O)Nc2nc3ccccc3s2)cc1	ZINC000002736540	203959841	/nfs/dbraw/zinc/95/98/41/203959841.db2.gz	LWWSBUNFKPAAOE-UHFFFAOYSA-N	0	0	393.428	4.010	10	5		GIBERN
C[C@H]1COC[C@H](C)N1c1c(Cl)c(Cl)c(Cl)c([N+](=O)[O-])c1[N+](=O)[O-]	ZINC000005211796	204119376	/nfs/dbraw/zinc/11/93/76/204119376.db2.gz	IZICEQPHWFUIOI-WDSKDSINSA-N	0	0	384.603	4.077	10	5		GIBERN
COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC(=O)C(C)C	ZINC000005481674	204134642	/nfs/dbraw/zinc/13/46/42/204134642.db2.gz	OXVFLPDEKAHXRP-GQCTYLIASA-N	0	0	386.360	4.243	10	5		GIBERN
C[C@H](NC(=O)c1cn(C)nc1-c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)s1	ZINC000053474717	205136724	/nfs/dbraw/zinc/13/67/24/205136724.db2.gz	SHAOJELMNCCFFZ-JTQLQIEISA-N	0	0	390.852	4.201	10	5		GIBERN
CN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1nc2cc([N+](=O)[O-])ccc2s1	ZINC000095075308	205435673	/nfs/dbraw/zinc/43/56/73/205435673.db2.gz	DDJLVYHUPIWYCV-ZDUSSCGKSA-N	0	0	392.481	4.040	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC(CNc2nc3cc([N+](=O)[O-])ccc3s2)CC1	ZINC000095083897	205438384	/nfs/dbraw/zinc/43/83/84/205438384.db2.gz	MCWRHGGCQMGHTP-UHFFFAOYSA-N	0	0	392.481	4.264	10	5		GIBERN
Cc1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1I	ZINC000226248267	570935548	/nfs/dbraw/zinc/93/55/48/570935548.db2.gz	WGYIALVZWHNXNQ-UHFFFAOYSA-N	0	0	380.141	4.316	10	5		GIBERN
O=[N+]([O-])c1ccc(OS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1	ZINC000005770033	204150155	/nfs/dbraw/zinc/15/01/55/204150155.db2.gz	RFCZAVREUOECPF-UHFFFAOYSA-N	0	0	382.608	4.323	10	5		GIBERN
Cn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1C12CC3CC(CC(C3)C1)C2	ZINC000005941423	204158946	/nfs/dbraw/zinc/15/89/46/204158946.db2.gz	IMNKJHBJYZCQPB-UHFFFAOYSA-N	0	0	384.505	4.483	10	5		GIBERN
COc1ccc(CCC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1	ZINC000006128161	204167521	/nfs/dbraw/zinc/16/75/21/204167521.db2.gz	APXGZWVLRJQODV-UHFFFAOYSA-N	0	0	383.429	4.298	10	5		GIBERN
Cc1cc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)ccc1[N+](=O)[O-]	ZINC000006203088	204170509	/nfs/dbraw/zinc/17/05/09/204170509.db2.gz	MPYTWIRRGMBGHY-UHFFFAOYSA-N	0	0	384.373	4.187	10	5		GIBERN
Cc1cc(C)c(C)c(OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)c1	ZINC000040868598	205073495	/nfs/dbraw/zinc/07/34/95/205073495.db2.gz	RAWUYVZYPIFXRL-UHFFFAOYSA-N	0	0	393.237	4.300	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@@H](CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)C1	ZINC000085332708	205399861	/nfs/dbraw/zinc/39/98/61/205399861.db2.gz	WQLPETOEBLTFPW-GFCCVEGCSA-N	0	0	392.481	4.210	10	5		GIBERN
CC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1nc2cc([N+](=O)[O-])ccc2s1	ZINC000095087356	205437364	/nfs/dbraw/zinc/43/73/64/205437364.db2.gz	GIVCXWRWWVRRFS-ZDUSSCGKSA-N	0	0	392.481	4.088	10	5		GIBERN
COc1ccc([N+](=O)[O-])cc1NC(=O)/C=C/c1ccc(Br)cc1	ZINC000006245753	206646645	/nfs/dbraw/zinc/64/66/45/206646645.db2.gz	QOSCVQXTJMNJNV-RUDMXATFSA-N	0	0	377.194	4.018	10	5		GIBERN
COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[N+]([O-])(Cc3ccccc3)CC1)C2	ZINC000022058276	207246638	/nfs/dbraw/zinc/24/66/38/207246638.db2.gz	XRPRYHONRUINMG-FWEVZFGZSA-N	0	0	395.499	4.374	10	5		GIBERN
Cc1cc(C)cc(OCC(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1	ZINC000040866811	207614169	/nfs/dbraw/zinc/61/41/69/207614169.db2.gz	FFAQEEKXPZMLDZ-UHFFFAOYSA-N	0	0	383.429	4.353	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@H]1CSc1nc2cc([N+](=O)[O-])ccc2o1	ZINC000091362174	208118348	/nfs/dbraw/zinc/11/83/48/208118348.db2.gz	FWTGYOJJNLZPSS-LBPRGKRZSA-N	0	0	379.438	4.228	10	5		GIBERN
Cc1c2ccccc2oc1-c1nnc2sc(-c3cccc([N+](=O)[O-])c3)nn21	ZINC000096194150	208282952	/nfs/dbraw/zinc/28/29/52/208282952.db2.gz	ZXOWKCASCPEQAG-UHFFFAOYSA-N	0	0	377.385	4.483	10	5		GIBERN
Cc1cc(-c2nn3c(nnc3-c3cc4ccccc4o3)s2)ccc1[N+](=O)[O-]	ZINC000096193804	208283713	/nfs/dbraw/zinc/28/37/13/208283713.db2.gz	UOHVYKFRLKCEPJ-UHFFFAOYSA-N	0	0	377.385	4.483	10	5		GIBERN
C[N@@+]1([O-])CCC[C@@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	ZINC000575232195	717183935	/nfs/dbraw/zinc/18/39/35/717183935.db2.gz	OBXORVBHCYWUCL-WXTAPIANSA-N	0	0	398.914	4.202	10	5		GIBERN
O=C(CN(c1cccc([N+](=O)[O-])c1)C1=NCCCS1)c1ccc(Cl)cc1	ZINC000028527471	207344293	/nfs/dbraw/zinc/34/42/93/207344293.db2.gz	SYQGWTXKZZKOOX-UHFFFAOYSA-N	0	0	389.864	4.430	10	5		GIBERN
Cc1cccc(N(CC(=O)c2cccc([N+](=O)[O-])c2)C2=NCCCS2)c1C	ZINC000028527490	207343494	/nfs/dbraw/zinc/34/34/94/207343494.db2.gz	QFBZGQGALDRBHL-UHFFFAOYSA-N	0	0	383.473	4.394	10	5		GIBERN
CCOc1ccc(C(=O)N[C@@H](C)c2cccc(Br)c2)cc1[N+](=O)[O-]	ZINC000030466661	207372277	/nfs/dbraw/zinc/37/22/77/207372277.db2.gz	KJLIEMMTBODRIT-NSHDSACASA-N	0	0	393.237	4.247	10	5		GIBERN
C[N+]1([O-])CCC[C@@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	ZINC000077271902	208036468	/nfs/dbraw/zinc/03/64/68/208036468.db2.gz	QFWLGALGCDUDAP-QOBPCVTDSA-N	0	0	397.906	4.310	10	5	in-vitro	GIBERN
C[C@@H](C(=O)Nc1ccnc2c3ccccc3ccc12)N1C(=O)c2ccccc2C1=O	ZINC000040384341	209093682	/nfs/dbraw/zinc/09/36/82/209093682.db2.gz	TYFBXQXFWSLHQT-AWEZNQCLSA-N	0	0	395.418	4.011	10	5		GIBERN
C[C@H](C(=O)Nc1ccnc2c3ccccc3ccc12)N1C(=O)c2ccccc2C1=O	ZINC000040384343	209093604	/nfs/dbraw/zinc/09/36/04/209093604.db2.gz	TYFBXQXFWSLHQT-CQSZACIVSA-N	0	0	395.418	4.011	10	5		GIBERN
O=C(CCC[N@@+]1([O-])CC[C@@](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	ZINC000575418350	717184396	/nfs/dbraw/zinc/18/43/96/717184396.db2.gz	KHGLDFYKUPACCZ-PEPAQOBHSA-N	0	0	392.878	4.330	10	5		GIBERN
O=C1OC(c2ccccc2Br)=N/C1=C/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000001440968	206382379	/nfs/dbraw/zinc/38/23/79/206382379.db2.gz	JOGIMWVUZDNMFX-HPNGUZSYSA-N	0	0	399.200	4.258	10	5		GIBERN
COc1ccc(N[C@@H](c2ccc([N+](=O)[O-])cc2)n2nnc3ccccc32)cc1	ZINC000003024666	206453251	/nfs/dbraw/zinc/45/32/51/206453251.db2.gz	NXCFHJVPNAWUBE-HXUWFJFHSA-N	0	0	375.388	4.007	10	5		GIBERN
O=c1oc(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2ccc(Br)cc12	ZINC000004644795	206535068	/nfs/dbraw/zinc/53/50/68/206535068.db2.gz	RTZSIOMSUHWRGZ-UHFFFAOYSA-N	0	0	381.569	4.179	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@@H](Sc2cnc3cc([N+](=O)[O-])ccc3n2)C1	ZINC000085332662	208099747	/nfs/dbraw/zinc/09/97/47/208099747.db2.gz	RAJDUUALTPDRFV-CYBMUJFWSA-N	0	0	390.465	4.030	10	5		GIBERN
C[S@](=O)(=S)OCCC(=O)Nc1ccc2ccc3cccc4ccc1c2c34	ZINC000090636094	208114474	/nfs/dbraw/zinc/11/44/74/208114474.db2.gz	CAVHFLXHVKCPFM-AREMUKBSSA-N	0	0	383.494	4.220	10	5		GIBERN
CC(C)(C)OC(=O)N1CCCC[C@H]1CCOc1nc2cc([N+](=O)[O-])ccc2[nH]1	ZINC000095086355	208154124	/nfs/dbraw/zinc/15/41/24/208154124.db2.gz	HIBNNSVJGGWXRC-ZDUSSCGKSA-N	0	0	390.440	4.030	10	5		GIBERN
O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1c2ccccc2nc2ccccc21	ZINC000095586945	208236273	/nfs/dbraw/zinc/23/62/73/208236273.db2.gz	BWBLTRMDJVXOPD-UHFFFAOYSA-N	0	0	386.432	4.398	10	5		GIBERN
Cc1ccc(N(CC(=O)c2cccc([N+](=O)[O-])c2)C2=NCCCS2)c(C)c1	ZINC000027027248	208814263	/nfs/dbraw/zinc/81/42/63/208814263.db2.gz	BDFSPAUFQJAZEY-UHFFFAOYSA-N	0	0	383.473	4.394	10	5		GIBERN
CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(Br)cc3)oc21	ZINC000073641755	570663855	/nfs/dbraw/zinc/66/38/55/570663855.db2.gz	OMUVBMFASCHLPH-UHFFFAOYSA-N	0	0	391.177	4.342	10	5		GIBERN
O=C(CCC[N@@+]1([O-])CC[C@@](O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	ZINC000605696786	717186207	/nfs/dbraw/zinc/18/62/07/717186207.db2.gz	LDKZFGVWYVWUSG-PEPAQOBHSA-N	0	0	391.870	4.438	10	5		GIBERN
C[N@+]1([O-])CCC[C@@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	ZINC000575232188	717183942	/nfs/dbraw/zinc/18/39/42/717183942.db2.gz	OBXORVBHCYWUCL-DWXRJYCRSA-N	0	0	398.914	4.202	10	5		GIBERN
CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)c2cccc([N+](=O)[O-])c2)n1	ZINC000013588014	206295030	/nfs/dbraw/zinc/29/50/30/206295030.db2.gz	OIWGJZRYECFWDM-IBGZPJMESA-N	0	0	376.416	4.215	10	5		GIBERN
CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)C(C)(C)C	ZINC000001946302	206394761	/nfs/dbraw/zinc/39/47/61/206394761.db2.gz	QZZBRKIQLXBPDP-UHFFFAOYSA-N	0	0	376.434	4.485	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@H](CSc2nc3cc([N+](=O)[O-])ccc3o2)C1	ZINC000091364485	208116238	/nfs/dbraw/zinc/11/62/38/208116238.db2.gz	YTCVGSGENVSTBY-LBPRGKRZSA-N	0	0	393.465	4.475	10	5		GIBERN
O=[N+]([O-])c1ccc(Cc2nn3c(nnc3-c3cc4ccccc4o3)s2)cc1	ZINC000096194453	208283136	/nfs/dbraw/zinc/28/31/36/208283136.db2.gz	VWPPPLIOTAEQQW-UHFFFAOYSA-N	0	0	377.385	4.098	10	5		GIBERN
CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(OC)c(Cl)c3)oc21	ZINC000226237069	570935193	/nfs/dbraw/zinc/93/51/93/570935193.db2.gz	SCTKMJNVQWZRLV-UHFFFAOYSA-N	0	0	376.752	4.242	10	5		GIBERN
C[N@+]1([O-])CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	ZINC000248061634	206281956	/nfs/dbraw/zinc/28/19/56/206281956.db2.gz	QFWLGALGCDUDAP-QYBDOPJKSA-N	0	0	397.906	4.310	10	5		GIBERN
CCCc1c[nH]c([C@H]2Cc3ccccc3N2C(=O)c2ccccc2[N+](=O)[O-])n1	ZINC000013588011	206295491	/nfs/dbraw/zinc/29/54/91/206295491.db2.gz	OBVQLQNNURKQES-LJQANCHMSA-N	0	0	376.416	4.215	10	5		GIBERN
COc1ccc(C)c2sc(NC(=O)c3cc(Cl)ccc3[N+](=O)[O-])nc21	ZINC000004331217	206514996	/nfs/dbraw/zinc/51/49/96/206514996.db2.gz	GKULZXRDPZMNPX-UHFFFAOYSA-N	0	0	377.809	4.427	10	5		GIBERN
CNc1ccc(Oc2ccnc(-c3nc(C(F)(F)F)c[nH]3)c2)cc1[N+](=O)[O-]	ZINC000089229012	208104623	/nfs/dbraw/zinc/10/46/23/208104623.db2.gz	CQGJWPNMUUWFGQ-UHFFFAOYSA-N	0	0	379.298	4.233	10	5		GIBERN
CC(C)(C)OC(=O)N1CCCC[C@@H]1CNc1nc2cc([N+](=O)[O-])ccc2s1	ZINC000095086466	208154105	/nfs/dbraw/zinc/15/41/05/208154105.db2.gz	VVNHDXSJBPFKKO-CYBMUJFWSA-N	0	0	392.481	4.406	10	5		GIBERN
C[N@+]1([O-])CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	ZINC000575232194	717183865	/nfs/dbraw/zinc/18/38/65/717183865.db2.gz	OBXORVBHCYWUCL-QYBDOPJKSA-N	0	0	398.914	4.202	10	5		GIBERN
O=[N+]([O-])c1ccc(OCc2nn3c(nnc3-c3cc4ccccc4o3)s2)cc1	ZINC000096193893	209134385	/nfs/dbraw/zinc/13/43/85/209134385.db2.gz	WPORZRPGBVDUGM-UHFFFAOYSA-N	0	0	393.384	4.086	10	5		GIBERN
Cc1c2ccccc2oc1-c1nnc2sc(Cc3ccc([N+](=O)[O-])cc3)nn21	ZINC000096194454	209134151	/nfs/dbraw/zinc/13/41/51/209134151.db2.gz	IJPWUJKWVIMPEL-UHFFFAOYSA-N	0	0	391.412	4.406	10	5		GIBERN
C[N@+]1([O-])CCC[C@@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	ZINC000248061621	206281066	/nfs/dbraw/zinc/28/10/66/206281066.db2.gz	QFWLGALGCDUDAP-DWXRJYCRSA-N	0	0	397.906	4.310	10	5		GIBERN
CCOc1ccc(Br)cc1/C=C/C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000001924771	206394086	/nfs/dbraw/zinc/39/40/86/206394086.db2.gz	PRNUJUOODKVXGN-RMKNXTFCSA-N	0	0	391.221	4.408	10	5		GIBERN
CCOc1ccc([N+](=O)[O-])cc1CSc1nc(C)c(CCC(C)C)c(=O)[nH]1	ZINC000020177110	207182573	/nfs/dbraw/zinc/18/25/73/207182573.db2.gz	UYCINDMXUZOKBY-UHFFFAOYSA-N	0	0	391.493	4.266	10	5		GIBERN
CC[C@H](Sc1ncc(-c2ccccc2)nn1)C(=O)c1cccc([N+](=O)[O-])c1	ZINC000020573081	207204912	/nfs/dbraw/zinc/20/49/12/207204912.db2.gz	BGZLMKMLQADYEA-KRWDZBQOSA-N	0	0	380.429	4.200	10	5		GIBERN
O=[N+]([O-])c1ccc(N2CCN(c3ccccc3)CC2)nc1Nc1ccc(F)cc1	ZINC000097673580	136188584	/nfs/dbraw/zinc/18/85/84/136188584.db2.gz	MVWZWTHAHNJHIO-UHFFFAOYSA-N	0	0	393.422	4.199	10	5		GIBERN
Cc1ncc(NC(=O)c2ccc([N+](=O)[O-])o2)n1-c1nc(-c2ccccc2)cs1	ZINC000032642146	206256542	/nfs/dbraw/zinc/25/65/42/206256542.db2.gz	KWXKDHYUYXPDQP-UHFFFAOYSA-N	0	0	395.400	4.058	10	5		GIBERN
CCCc1c[nH]c([C@H]2Cc3ccccc3N2C(=O)c2cccc([N+](=O)[O-])c2)n1	ZINC000013588015	206295196	/nfs/dbraw/zinc/29/51/96/206295196.db2.gz	OIWGJZRYECFWDM-LJQANCHMSA-N	0	0	376.416	4.215	10	5		GIBERN
O=C1S/C(=C\c2cc(Cl)ccc2O)C(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000001143752	206359851	/nfs/dbraw/zinc/35/98/51/206359851.db2.gz	BBRNHDJYYOJNPV-NVNXTCNLSA-N	0	0	390.804	4.190	10	5		GIBERN
C[C@H]1CN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)C[C@H](C)O1	ZINC000014049321	207008195	/nfs/dbraw/zinc/00/81/95/207008195.db2.gz	RXFFJBCPGUWEJE-STQMWFEESA-N	0	0	390.823	4.290	10	5		GIBERN
CC(C)(C)OC(=O)N1CCc2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc21	ZINC000089209589	208102117	/nfs/dbraw/zinc/10/21/17/208102117.db2.gz	ODZSAPCDWIGYCI-UHFFFAOYSA-N	0	0	383.404	4.145	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@@H](CSc2nc3cc([N+](=O)[O-])ccc3o2)C1	ZINC000091364486	208116902	/nfs/dbraw/zinc/11/69/02/208116902.db2.gz	YTCVGSGENVSTBY-GFCCVEGCSA-N	0	0	393.465	4.475	10	5		GIBERN
CC(C)(C)OC(=O)N1CC[C@@H](Sc2nc3cc([N+](=O)[O-])ccc3s2)C1	ZINC000091351775	208117229	/nfs/dbraw/zinc/11/72/29/208117229.db2.gz	QOVODDDWOWHSGQ-LLVKDONJSA-N	0	0	381.479	4.306	10	5		GIBERN
Cc1c(C=O)c2ccccc2n1C(=O)c1ccc(Br)c([N+](=O)[O-])c1	ZINC000226367983	208475542	/nfs/dbraw/zinc/47/55/42/208475542.db2.gz	VUBBFDVWBPGVHQ-UHFFFAOYSA-N	0	0	387.189	4.121	10	5		GIBERN
O=C(c1ccc([N+](=O)[O-])cc1)N1CC[C@]2(O)CCCC[C@H]2[C@@H]1c1ccc(F)cc1	ZINC000222379790	208875560	/nfs/dbraw/zinc/87/55/60/208875560.db2.gz	SPMSZEJUNGNSPT-JAXLGGSGSA-N	0	0	398.434	4.242	10	5		GIBERN
COC(=O)c1cccc([N+](=O)[O-])c1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C	ZINC000077273402	209112840	/nfs/dbraw/zinc/11/28/40/209112840.db2.gz	OZAOSBWMCLPZDA-UHFFFAOYSA-N	0	0	396.396	4.058	10	5	in-vitro	GIBERN
CC(C)(C)c1cc(C(=O)Oc2cccc([N+](=O)[O-])c2)n(Cc2ccc(F)cc2)n1	ZINC000001035959	206344735	/nfs/dbraw/zinc/34/47/35/206344735.db2.gz	SASQCEYVKPDMQU-UHFFFAOYSA-N	0	0	397.406	4.495	10	5		GIBERN
COc1cc([N+](=O)[O-])ccc1NC(=O)c1ccccc1C(=O)c1ccccc1	ZINC000006180922	206644276	/nfs/dbraw/zinc/64/42/76/206644276.db2.gz	AVUCHDCVJVVQFO-UHFFFAOYSA-N	0	0	376.368	4.087	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC(Sc2cnc3cc([N+](=O)[O-])ccc3n2)CC1	ZINC000085332657	208100126	/nfs/dbraw/zinc/10/01/26/208100126.db2.gz	ZKQDHIGDJNWZJZ-UHFFFAOYSA-N	0	0	390.465	4.030	10	5		GIBERN
CC(C)(C)OC(=O)N1CC[C@H](CSc2nc3cc([N+](=O)[O-])ccc3o2)C1	ZINC000091364488	208116417	/nfs/dbraw/zinc/11/64/17/208116417.db2.gz	JLMGYHXOSHNPNY-NSHDSACASA-N	0	0	379.438	4.085	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@@H](CCOc2nc3cc([N+](=O)[O-])ccc3o2)C1	ZINC000095085157	208153711	/nfs/dbraw/zinc/15/37/11/208153711.db2.gz	AHVDXGLDNVNLOK-ZDUSSCGKSA-N	0	0	391.424	4.152	10	5		GIBERN
Cc1cc2c(cc1C)[N@+](CCCS(=O)(=O)[O-])(Cc1ccc(Cl)cc1)C=N2	ZINC000249704736	717165050	/nfs/dbraw/zinc/16/50/50/717165050.db2.gz	MAZDCLKCIPKZCM-JOCHJYFZSA-O	0	0	393.916	4.416	10	5		GIBERN
C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccc(Cl)cc1Cl	ZINC000007407722	212073428	/nfs/dbraw/zinc/07/34/28/212073428.db2.gz	ZXBGMYJXUJJBBE-QMMMGPOBSA-N	0	0	384.175	4.301	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC(CCOc2nc3cc([N+](=O)[O-])ccc3o2)CC1	ZINC000095083767	211218356	/nfs/dbraw/zinc/21/83/56/211218356.db2.gz	WJYYFVVBCNNYJA-UHFFFAOYSA-N	0	0	391.424	4.152	10	5		GIBERN
Cc1cc([N+](=O)[O-])cc2nc(-c3cccc(I)c3)oc21	ZINC000073639435	210746681	/nfs/dbraw/zinc/74/66/81/210746681.db2.gz	NDQRWQSLJVOXRF-UHFFFAOYSA-N	0	0	380.141	4.316	10	5		GIBERN
CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3cccc(Br)c3)oc21	ZINC000073641791	570663913	/nfs/dbraw/zinc/66/39/13/570663913.db2.gz	JMMXMLLCYFGZMU-UHFFFAOYSA-N	0	0	391.177	4.342	10	5		GIBERN
Cc1cc2c(cc1C)[N@+](CCCCS(=O)(=O)[O-])(Cc1ccc(F)cc1)C=N2	ZINC000249703856	717165160	/nfs/dbraw/zinc/16/51/60/717165160.db2.gz	LEEFNGBBPHOZCG-HSZRJFAPSA-O	0	0	391.488	4.291	10	5		GIBERN
Cc1c(I)cccc1-c1nc2cc([N+](=O)[O-])ccc2o1	ZINC000226248321	209186946	/nfs/dbraw/zinc/18/69/46/209186946.db2.gz	UWOMILGIZDTCBA-UHFFFAOYSA-N	0	0	380.141	4.316	10	5		GIBERN
Cc1ccc(-c2nn3c(nnc3-c3cc4ccccc4o3)s2)cc1[N+](=O)[O-]	ZINC000096193805	212074514	/nfs/dbraw/zinc/07/45/14/212074514.db2.gz	DNROKMXLTIHOQZ-UHFFFAOYSA-N	0	0	377.385	4.483	10	5		GIBERN
CC(C)(C)OC(=O)NC[C@H]1CCCCN1c1nc2cc([N+](=O)[O-])ccc2s1	ZINC000095087357	211220292	/nfs/dbraw/zinc/22/02/92/211220292.db2.gz	GIVCXWRWWVRRFS-CYBMUJFWSA-N	0	0	392.481	4.088	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc3cc([N+](=O)[O-])ccc3s2)C1	ZINC000095084545	211218945	/nfs/dbraw/zinc/21/89/45/211218945.db2.gz	FTSMCGFNNSNBBG-LLVKDONJSA-N	0	0	378.454	4.016	10	5		GIBERN
Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(I)cc3)oc21	ZINC000073639437	210746610	/nfs/dbraw/zinc/74/66/10/210746610.db2.gz	CWIULPPKFHWTOG-UHFFFAOYSA-N	0	0	380.141	4.316	10	5		GIBERN
O=C(c1ccc(Br)cc1)N1CCS[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000012276918	570280357	/nfs/dbraw/zinc/28/03/57/570280357.db2.gz	AERRUZAVUXYPQA-MRXNPFEDSA-N	0	0	393.262	4.245	10	5		GIBERN
Cc1cc2c(cc1C)[N@@+](CCCCS(=O)(=O)[O-])(Cc1ccc(F)cc1)C=N2	ZINC000249703860	717165165	/nfs/dbraw/zinc/16/51/65/717165165.db2.gz	LEEFNGBBPHOZCG-QHCPKHFHSA-O	0	0	391.488	4.291	10	5		GIBERN
Cc1cc([N+](=O)[O-])ccc1NC(=O)COc1ccc(Cl)cc1Br	ZINC000006477602	212069933	/nfs/dbraw/zinc/06/99/33/212069933.db2.gz	KJMMYFGXBDNACX-UHFFFAOYSA-N	0	0	399.628	4.337	10	5		GIBERN
CC[C@@H](Sc1ncc(-c2ccccc2)nn1)C(=O)c1cccc([N+](=O)[O-])c1	ZINC000020573079	210347643	/nfs/dbraw/zinc/34/76/43/210347643.db2.gz	BGZLMKMLQADYEA-QGZVFWFLSA-N	0	0	380.429	4.200	10	5		GIBERN
O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1	ZINC000020369385	210328381	/nfs/dbraw/zinc/32/83/81/210328381.db2.gz	UUIOVLWMEGQHHG-UHFFFAOYSA-N	0	0	375.384	4.028	10	5		GIBERN
CC1=N/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N1c1ccccc1Br	ZINC000005125898	570421382	/nfs/dbraw/zinc/42/13/82/570421382.db2.gz	ICYWXRFDBGXXFX-GDNBJRDFSA-N	0	0	386.205	4.163	10	5		GIBERN
COc1cc2c(cc1OC)C(=O)[C@H](CC1CC[N+]([O-])(Cc3ccccc3)CC1)C2	ZINC000022058273	717112954	/nfs/dbraw/zinc/11/29/54/717112954.db2.gz	XRPRYHONRUINMG-WMPHXYKRSA-N	0	0	395.499	4.374	10	5		GIBERN
C[C@@H]1CN(C(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)C[C@@H](C)O1	ZINC000014049318	210101036	/nfs/dbraw/zinc/10/10/36/210101036.db2.gz	RXFFJBCPGUWEJE-CHWSQXEVSA-N	0	0	390.823	4.290	10	5		GIBERN
COc1ccccc1/C=C/C(=O)Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1	ZINC000001924742	209342267	/nfs/dbraw/zinc/34/22/67/209342267.db2.gz	NKGSKXYFMXFVFT-DHZHZOJOSA-N	0	0	381.413	4.379	10	5		GIBERN
O=C(Nc1ccc(C2=NN[C@H](c3ccccc3[N+](=O)[O-])C2)cc1)c1ccccc1	ZINC000090624304	209237520	/nfs/dbraw/zinc/23/75/20/209237520.db2.gz	DYOBMZKCIZUZDR-FQEVSTJZSA-N	0	0	386.411	4.286	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@H](CSc2nc3cc([N+](=O)[O-])ccc3[nH]2)C1	ZINC000085332702	211176054	/nfs/dbraw/zinc/17/60/54/211176054.db2.gz	WQLPETOEBLTFPW-LBPRGKRZSA-N	0	0	392.481	4.210	10	5		GIBERN
C[C@H]1CCCCN1c1c(Br)cc([N+](=O)[O-])cc1Br	ZINC000226316599	136192553	/nfs/dbraw/zinc/19/25/53/136192553.db2.gz	PKDGKFJSZAOODE-QMMMGPOBSA-N	0	0	378.064	4.499	10	5		GIBERN
CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccccc3Br)oc21	ZINC000073641821	570663880	/nfs/dbraw/zinc/66/38/80/570663880.db2.gz	KVFSLLQPKLADAK-UHFFFAOYSA-N	0	0	391.177	4.342	10	5		GIBERN
Cc1ccc(C[N@@+]2(CCCCS(=O)(=O)[O-])C=Nc3cc(C)c(C)cc32)cc1	ZINC000249707426	717165075	/nfs/dbraw/zinc/16/50/75/717165075.db2.gz	PXPRSYRWNCOFTF-QHCPKHFHSA-O	0	0	387.525	4.461	10	5		GIBERN
CCOC(=O)c1c(-c2cccc([N+](=O)[O-])c2)csc1NC(=O)CC(C)C	ZINC000001927317	209342421	/nfs/dbraw/zinc/34/24/21/209342421.db2.gz	AXQJTBDDTXNOCA-UHFFFAOYSA-N	0	0	376.434	4.485	10	5		GIBERN
O=C(c1cccc2c(Cl)cccc12)N1CCN=Cc2cc([N+](=O)[O-])ccc21	ZINC000073642326	570664766	/nfs/dbraw/zinc/66/47/66/570664766.db2.gz	FVFQBKHVTWMECU-UHFFFAOYSA-N	0	0	379.803	4.481	10	5		GIBERN
Cc1cc(-c2nc3cc([N+](=O)[O-])ccc3o2)ccc1I	ZINC000226239806	570935214	/nfs/dbraw/zinc/93/52/14/570935214.db2.gz	CFVFHACCQIGXCV-UHFFFAOYSA-N	0	0	380.141	4.316	10	5		GIBERN
Cc1ccc(C[N@+]2(CCCCS(=O)(=O)[O-])C=Nc3cc(C)c(C)cc32)cc1	ZINC000249707423	717165145	/nfs/dbraw/zinc/16/51/45/717165145.db2.gz	PXPRSYRWNCOFTF-HSZRJFAPSA-O	0	0	387.525	4.461	10	5		GIBERN
COc1cccc(/C=C(\C)C(=O)Oc2c([N+](=O)[O-])ccc3cccnc32)c1OC	ZINC000033956359	209246733	/nfs/dbraw/zinc/24/67/33/209246733.db2.gz	KURSJOHAXXDKQL-OUKQBFOZSA-N	0	0	394.383	4.169	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@H](Nc2nc3cc([N+](=O)[O-])ccc3s2)C1	ZINC000095084465	211218826	/nfs/dbraw/zinc/21/88/26/211218826.db2.gz	FTSMCGFNNSNBBG-NSHDSACASA-N	0	0	378.454	4.016	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC(COc2nc3cc([N+](=O)[O-])ccc3s2)CC1	ZINC000095084055	211217960	/nfs/dbraw/zinc/21/79/60/211217960.db2.gz	BKLCMWYTLVBIKA-UHFFFAOYSA-N	0	0	393.465	4.230	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@H]1CSc1cnc2cc([N+](=O)[O-])ccc2n1	ZINC000085333480	211176158	/nfs/dbraw/zinc/17/61/58/211176158.db2.gz	WATRNQCUYBYWTP-ZDUSSCGKSA-N	0	0	390.465	4.030	10	5		GIBERN
CC1CCN(c2c(Br)cc([N+](=O)[O-])cc2Br)CC1	ZINC000226316588	136192538	/nfs/dbraw/zinc/19/25/38/136192538.db2.gz	ABVPSEOXNUPNRF-UHFFFAOYSA-N	0	0	378.064	4.356	10	5		GIBERN
COc1cc(/C=C/[N+](=O)[O-])cc(Br)c1OC(=O)c1cccc(C)c1	ZINC000006216849	209637872	/nfs/dbraw/zinc/63/78/72/209637872.db2.gz	BOPRFDABCHLBLN-VOTSOKGWSA-N	0	0	392.205	4.233	10	5		GIBERN
COc1ccc(NC(=O)c2ccccc2C(=O)c2ccccc2)c([N+](=O)[O-])c1	ZINC000005513364	209600459	/nfs/dbraw/zinc/60/04/59/209600459.db2.gz	DLBSWJBQXLZCPU-UHFFFAOYSA-N	0	0	376.368	4.087	10	5		GIBERN
CCCN(CCC)C(=O)Cc1c(-c2ccccc2)nc2ccc([N+](=O)[O-])cn21	ZINC000013765520	209235062	/nfs/dbraw/zinc/23/50/62/209235062.db2.gz	FBFAUVIWKUDMAF-UHFFFAOYSA-N	0	0	380.448	4.101	10	5		GIBERN
C[N@@+]1([O-])CCC[C@@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	ZINC000248061643	209217902	/nfs/dbraw/zinc/21/79/02/209217902.db2.gz	QFWLGALGCDUDAP-WXTAPIANSA-N	0	0	397.906	4.310	10	5		GIBERN
COC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)nc2ccc(Br)cc21	ZINC000226360332	211481766	/nfs/dbraw/zinc/48/17/66/211481766.db2.gz	GEUZJGNKPYUWTF-UHFFFAOYSA-N	0	0	387.189	4.359	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@H](COc2nc3cc([N+](=O)[O-])ccc3s2)C1	ZINC000095085404	211219199	/nfs/dbraw/zinc/21/91/99/211219199.db2.gz	OGTCMLVVDDWOFT-LBPRGKRZSA-N	0	0	393.465	4.230	10	5		GIBERN
CC(C)(C)OC(=O)N1CCCC[C@H]1COc1nc2cc([N+](=O)[O-])ccc2s1	ZINC000095086605	211219053	/nfs/dbraw/zinc/21/90/53/211219053.db2.gz	HOYPZSLJCUFQHL-ZDUSSCGKSA-N	0	0	393.465	4.373	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@@H]1CSc1nc2cc([N+](=O)[O-])ccc2o1	ZINC000091362171	211191036	/nfs/dbraw/zinc/19/10/36/211191036.db2.gz	FWTGYOJJNLZPSS-GFCCVEGCSA-N	0	0	379.438	4.228	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@H](Sc2nc3cc([N+](=O)[O-])ccc3o2)C1	ZINC000091364482	211190759	/nfs/dbraw/zinc/19/07/59/211190759.db2.gz	DKICDCBNSUYQCQ-LBPRGKRZSA-N	0	0	379.438	4.228	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@@H](Sc2nc3cc([N+](=O)[O-])ccc3o2)C1	ZINC000091364483	211189898	/nfs/dbraw/zinc/18/98/98/211189898.db2.gz	DKICDCBNSUYQCQ-GFCCVEGCSA-N	0	0	379.438	4.228	10	5		GIBERN
C[N+]1([O-])CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	ZINC000077271897	211128537	/nfs/dbraw/zinc/12/85/37/211128537.db2.gz	QFWLGALGCDUDAP-MDYZWHIJSA-N	0	0	397.906	4.310	10	5	in-vitro	GIBERN
COc1c(Br)cc(Br)c2ncc([N+](=O)[O-])c(Cl)c21	ZINC000234810998	570391987	/nfs/dbraw/zinc/39/19/87/570391987.db2.gz	NAJOIXYKHNVBFG-UHFFFAOYSA-N	0	0	396.422	4.330	10	5		GIBERN
Cc1cc2c(cc1C)[N@@+](CCCS(=O)(=O)[O-])(Cc1ccc(Cl)cc1)C=N2	ZINC000249704737	717165176	/nfs/dbraw/zinc/16/51/76/717165176.db2.gz	MAZDCLKCIPKZCM-QFIPXVFZSA-O	0	0	393.916	4.416	10	5		GIBERN
C[N@@+]1([O-])CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	ZINC000575232191	717183938	/nfs/dbraw/zinc/18/39/38/717183938.db2.gz	OBXORVBHCYWUCL-HFJWLAOPSA-N	0	0	398.914	4.202	10	5		GIBERN
O=C(Nc1ccccc1)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1	ZINC000012655212	221217959	/nfs/dbraw/zinc/21/79/59/221217959.db2.gz	SMZKNTSOXYINQA-HKWRFOASSA-N	0	0	387.395	4.004	10	5		GIBERN
CC(C)(C)OC(=O)N1CCCC[C@@H]1CSc1nc2cc([N+](=O)[O-])ccc2[nH]1	ZINC000085332711	222322673	/nfs/dbraw/zinc/32/26/73/222322673.db2.gz	COQBFUDSSYOQCN-CYBMUJFWSA-N	0	0	392.481	4.353	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@H](CNc2nc3cc([N+](=O)[O-])ccc3s2)C1	ZINC000095085278	222330895	/nfs/dbraw/zinc/33/08/95/222330895.db2.gz	ADBPDDXZLOQRAK-GFCCVEGCSA-N	0	0	392.481	4.264	10	5		GIBERN
O=C(Nc1ccc(C2=NN[C@@H](c3ccccc3[N+](=O)[O-])C2)cc1)c1ccccc1	ZINC000090624305	212150712	/nfs/dbraw/zinc/15/07/12/212150712.db2.gz	DYOBMZKCIZUZDR-HXUWFJFHSA-N	0	0	386.411	4.286	10	5		GIBERN
CC(C)(C)OC(=O)N1CCCC[C@H]1CSc1nc2cc([N+](=O)[O-])ccc2[nH]1	ZINC000085332716	222322653	/nfs/dbraw/zinc/32/26/53/222322653.db2.gz	COQBFUDSSYOQCN-ZDUSSCGKSA-N	0	0	392.481	4.353	10	5		GIBERN
CC(C)(C)OC(=O)N1CCCC[C@@H]1CCOc1nc2cc([N+](=O)[O-])ccc2[nH]1	ZINC000095086354	222330289	/nfs/dbraw/zinc/33/02/89/222330289.db2.gz	HIBNNSVJGGWXRC-CYBMUJFWSA-N	0	0	390.440	4.030	10	5		GIBERN
Cc1c(-c2nn3c(nnc3-c3cc4ccccc4o3)s2)cccc1[N+](=O)[O-]	ZINC000096193806	222396246	/nfs/dbraw/zinc/39/62/46/222396246.db2.gz	ZXPHTNJHQXZHKX-UHFFFAOYSA-N	0	0	377.385	4.483	10	5		GIBERN
COc1ccc(-c2nn3c(nnc3-c3cc4ccccc4o3)s2)cc1[N+](=O)[O-]	ZINC000096193812	222396499	/nfs/dbraw/zinc/39/64/99/222396499.db2.gz	UYQOMUBHJOAXIP-UHFFFAOYSA-N	0	0	393.384	4.183	10	5		GIBERN
CCOc1ccc(N(CC(=O)c2cccc([N+](=O)[O-])c2)C2=NCCCS2)cc1	ZINC000028527488	221678214	/nfs/dbraw/zinc/67/82/14/221678214.db2.gz	BJCGCUGDIQNCTI-UHFFFAOYSA-N	0	0	399.472	4.176	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@H](Sc2cnc3cc([N+](=O)[O-])ccc3n2)C1	ZINC000085332659	222323483	/nfs/dbraw/zinc/32/34/83/222323483.db2.gz	RAJDUUALTPDRFV-ZDUSSCGKSA-N	0	0	390.465	4.030	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@H](CCOc2nc3cc([N+](=O)[O-])ccc3o2)C1	ZINC000095085156	222331014	/nfs/dbraw/zinc/33/10/14/222331014.db2.gz	AHVDXGLDNVNLOK-CYBMUJFWSA-N	0	0	391.424	4.152	10	5		GIBERN
O=C(CCC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1	ZINC000575418351	717184289	/nfs/dbraw/zinc/18/42/89/717184289.db2.gz	KHGLDFYKUPACCZ-UHFFFAOYSA-N	0	0	392.878	4.330	10	5		GIBERN
O=C(c1ccc([N+](=O)[O-])cc1)N1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(F)cc1	ZINC000222379730	222606817	/nfs/dbraw/zinc/60/68/17/222606817.db2.gz	SPMSZEJUNGNSPT-RZUBCFFCSA-N	0	0	398.434	4.242	10	5		GIBERN
C[N@@+]1([O-])CCC[C@H](n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1	ZINC000248061627	212134900	/nfs/dbraw/zinc/13/49/00/212134900.db2.gz	QFWLGALGCDUDAP-HFJWLAOPSA-N	0	0	397.906	4.310	10	5		GIBERN
CN(C(=O)OC(C)(C)C)C1CCN(c2nc3cc([N+](=O)[O-])ccc3s2)CC1	ZINC000095074716	222329276	/nfs/dbraw/zinc/32/92/76/222329276.db2.gz	XLJKYOXMUXFYRY-UHFFFAOYSA-N	0	0	392.481	4.040	10	5		GIBERN
Cc1c2ccccc2oc1-c1nnc2sc(-c3ccc([N+](=O)[O-])cc3)nn21	ZINC000096194152	222397171	/nfs/dbraw/zinc/39/71/71/222397171.db2.gz	RASDUZIGSHSXBR-UHFFFAOYSA-N	0	0	377.385	4.483	10	5		GIBERN
CCCOC(C(=O)OC1CC[N+](C)([O-])CC1)(c1ccccc1)c1ccccc1	ZINC000022066057	570303996	/nfs/dbraw/zinc/30/39/96/570303996.db2.gz	UCEROFWFVDOVSQ-UHFFFAOYSA-N	0	0	383.488	4.007	10	5	in-vitro	GIBERN
C[C@@H]1CCCN(c2c(Br)cc([N+](=O)[O-])cc2Br)C1	ZINC000226316575	136192486	/nfs/dbraw/zinc/19/24/86/136192486.db2.gz	CDVPZBUTYCFTTJ-MRVPVSSYSA-N	0	0	378.064	4.356	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@H]1CNc1nc2cc([N+](=O)[O-])ccc2s1	ZINC000095085722	222330736	/nfs/dbraw/zinc/33/07/36/222330736.db2.gz	AXMMHOCLOYQEBR-LBPRGKRZSA-N	0	0	378.454	4.016	10	5		GIBERN
CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(=O)c2ccccc2[N+](=O)[O-])n1	ZINC000013588010	212149881	/nfs/dbraw/zinc/14/98/81/212149881.db2.gz	OBVQLQNNURKQES-IBGZPJMESA-N	0	0	376.416	4.215	10	5		GIBERN
COc1cccc(NC(=O)Cn2c3ccccc3c(=O)c3cc(Cl)ccc32)c1	ZINC000006720514	220953526	/nfs/dbraw/zinc/95/35/26/220953526.db2.gz	RMSMSGVDLGLTPG-UHFFFAOYSA-N	0	0	392.842	4.455	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC(Nc2nc3cc([N+](=O)[O-])ccc3s2)CC1	ZINC000095083506	222329462	/nfs/dbraw/zinc/32/94/62/222329462.db2.gz	PDGTYTCMXLXEPN-UHFFFAOYSA-N	0	0	378.454	4.016	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@@H]1CNc1nc2cc([N+](=O)[O-])ccc2s1	ZINC000095085721	222330052	/nfs/dbraw/zinc/33/00/52/222330052.db2.gz	AXMMHOCLOYQEBR-GFCCVEGCSA-N	0	0	378.454	4.016	10	5		GIBERN
CC(C)(C)OC(=O)N1CCC[C@@H](COc2nc3cc([N+](=O)[O-])ccc3s2)C1	ZINC000095085405	222330577	/nfs/dbraw/zinc/33/05/77/222330577.db2.gz	OGTCMLVVDDWOFT-GFCCVEGCSA-N	0	0	393.465	4.230	10	5		GIBERN