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]1C[C@H](OC[C@H](O)C[N+](C)(C)C)CC(C)(C)C1	ZINC000231433569	344575350	/nfs/dbraw/zinc/57/53/50/344575350.db2.gz	XTJWLFFVGYAZTE-MCIONIFRSA-N	1	0	258.426	2.285	40	5		CEBBRO
CCN(CC)C(=O)COC[C@@H]1CCC[N@+]2(C)CCCC[C@@H]12	ZINC000254395427	344645294	/nfs/dbraw/zinc/64/52/94/344645294.db2.gz	LNTSMPSCEUILQB-BXWFABGCSA-N	1	0	297.463	2.281	40	5		CEBBRO
C[N+]12CCC[C@@H]3CN4C(=O)CCC[C@@H]4[C@H](CCC1)[C@@H]32	ZINC000004028737	361297493	/nfs/dbraw/zinc/29/74/93/361297493.db2.gz	AVTHDTNSRLXBOV-UYHNVJOJSA-N	1	0	263.405	2.016	40	5		CEBBRO
COCC[NH2+]CCOc1cccc2nc3ccccc3nc21	ZINC000085392181	179048406	/nfs/dbraw/zinc/04/84/06/179048406.db2.gz	VJSKWRLOGMWPCR-UHFFFAOYSA-N	1	0	297.358	2.398	40	5		CEBBRO
O=[N+]([O-])c1ccc(-c2n[nH]c(CC[NH+]3CCCC3)n2)cc1	ZINC000062719474	362722655	/nfs/dbraw/zinc/72/26/55/362722655.db2.gz	QGWYSPFXPJZDGE-UHFFFAOYSA-N	1	0	287.323	2.018	40	5		CEBBRO
[NH3+]CCS[C@@H](C[N+](=O)[O-])c1ccccc1Cl	ZINC000001583514	361210014	/nfs/dbraw/zinc/21/00/14/361210014.db2.gz	OQTNUAMHNGNKJC-JTQLQIEISA-N	1	0	260.746	2.350	40	5	in-man	CEBBRO
O=[N+]([O-])c1ccc(SC[C@H]2CCC[NH2+]C2)nc1	ZINC000091366450	180143332	/nfs/dbraw/zinc/14/33/32/180143332.db2.gz	HQTVBRYWQPSEDY-VIFPVBQESA-N	1	0	253.327	2.082	40	5		CEBBRO
CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000001567107	361208877	/nfs/dbraw/zinc/20/88/77/361208877.db2.gz	JUUBFXIMFOJFOF-UHFFFAOYSA-N	1	0	293.714	2.432	40	5		CEBBRO
C[C@@H]1CCCN(C(=[NH2+])Nc2ccc([N+](=O)[O-])cn2)C1	ZINC000225238212	370288187	/nfs/dbraw/zinc/28/81/87/370288187.db2.gz	KKATVRFXKMTTGL-SECBINFHSA-N	1	0	263.301	2.068	40	5		CEBBRO
Cc1nc2cccc([N+](=O)[O-])c2n1CCC[NH+](C)C	ZINC000001670975	361216025	/nfs/dbraw/zinc/21/60/25/361216025.db2.gz	GRVQXOCIONMKSL-UHFFFAOYSA-N	1	0	262.313	2.205	40	5	in-vitro	CEBBRO
O=C(OC[C@H]1CCCCC[NH2+]1)c1ccc([N+](=O)[O-])cc1	ZINC000001733975	361220959	/nfs/dbraw/zinc/22/09/59/361220959.db2.gz	ZVCDTJFXCMCICP-GFCCVEGCSA-N	1	0	278.308	2.284	40	5		CEBBRO
CC(C)[C@H]([NH3+])C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(C)C	ZINC000079421047	363599212	/nfs/dbraw/zinc/59/92/12/363599212.db2.gz	KCRSRCCBRQCLFL-AWEZNQCLSA-N	1	0	293.367	2.315	40	5		CEBBRO
C[n+]1cccc(-c2nc3ccc([N+](=O)[O-])cc3o2)c1	ZINC000226777986	280181163	/nfs/dbraw/zinc/18/11/63/280181163.db2.gz	NPDJTJYYWMWANQ-UHFFFAOYSA-N	1	0	256.241	2.228	40	5		CEBBRO
C[N@+]12CCCC[C@@H]1[C@H](COC(=O)[C@@H]1CCCCN1)CCC2	ZINC000254402445	344645459	/nfs/dbraw/zinc/64/54/59/344645459.db2.gz	CRMPVJQUGUGVNN-YIOZNXECSA-N	1	0	295.447	2.081	40	5		CEBBRO
C[NH+]1CCC(COc2ccc([N+](=O)[O-])cc2F)CC1	ZINC000067800724	362925921	/nfs/dbraw/zinc/92/59/21/362925921.db2.gz	BOYOEFJCLPBOGI-UHFFFAOYSA-N	1	0	268.288	2.455	40	5		CEBBRO
CC1CC[NH+](C[C@@H](O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000001470056	361206395	/nfs/dbraw/zinc/20/63/95/361206395.db2.gz	JSPNZOVCAIPLDT-CQSZACIVSA-N	1	0	264.325	2.360	40	5		CEBBRO
C[NH+]1CCC(COc2ccc(F)cc2[N+](=O)[O-])CC1	ZINC000067800626	362925951	/nfs/dbraw/zinc/92/59/51/362925951.db2.gz	BKFDNHMLPPTHAS-UHFFFAOYSA-N	1	0	268.288	2.455	40	5		CEBBRO
CNC(=O)O[C@@H]1C[C@H]2CCCC[C@@H]2[C@H]([N+](C)(C)C)C1	ZINC000005395492	170094656	/nfs/dbraw/zinc/09/46/56/170094656.db2.gz	PSEBKJVTMKKRJX-YIYPIFLZSA-O	1	0	269.409	2.386	40	5		CEBBRO
CC[NH+](CC)CCc1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1	ZINC000062719463	520711305	/nfs/dbraw/zinc/71/13/05/520711305.db2.gz	ACUKAEMVNPBOJZ-UHFFFAOYSA-N	1	0	289.339	2.264	40	5		CEBBRO
C[C@@H]1C[C@@H](OC[C@H](O)C[N+](C)(C)C)CC(C)(C)C1	ZINC000231433618	344575024	/nfs/dbraw/zinc/57/50/24/344575024.db2.gz	XTJWLFFVGYAZTE-MGPQQGTHSA-N	1	0	258.426	2.285	40	5		CEBBRO
O=C(OC[C@@H]1CCCCC[NH2+]1)c1ccc([N+](=O)[O-])cc1	ZINC000002042241	361226120	/nfs/dbraw/zinc/22/61/20/361226120.db2.gz	ZVCDTJFXCMCICP-LBPRGKRZSA-N	1	0	278.308	2.284	40	5		CEBBRO
Cc1ccc(C(=O)NCCC[NH+]2CCCC2)cc1[N+](=O)[O-]	ZINC000013673099	361435440	/nfs/dbraw/zinc/43/54/40/361435440.db2.gz	VHQHWASJYIZRAO-UHFFFAOYSA-N	1	0	291.351	2.119	40	5		CEBBRO
O=[N+]([O-])c1ccc(-c2noc(C3CC[NH2+]CC3)n2)cc1	ZINC000035697385	285106269	/nfs/dbraw/zinc/10/62/69/285106269.db2.gz	ZBTFYLGZBJLLSR-UHFFFAOYSA-N	1	0	274.280	2.112	40	5		CEBBRO
C[NH+]1CCC(COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000035898621	172424183	/nfs/dbraw/zinc/42/41/83/172424183.db2.gz	AJLGMKNBQZZCMD-UHFFFAOYSA-N	1	0	250.298	2.315	40	5		CEBBRO
C[N@+]12CCCC[C@@H]1[C@@H](COC(=O)[C@@H]1CCCCN1)CCC2	ZINC000254402451	344645392	/nfs/dbraw/zinc/64/53/92/344645392.db2.gz	CRMPVJQUGUGVNN-YYAJDYIMSA-N	1	0	295.447	2.081	40	5		CEBBRO
CCN(CC)C(=O)COC[C@@H]1CCC[N@@+]2(C)CCCC[C@@H]12	ZINC000254395430	344645424	/nfs/dbraw/zinc/64/54/24/344645424.db2.gz	LNTSMPSCEUILQB-TXPKVOOTSA-N	1	0	297.463	2.281	40	5		CEBBRO
C[C@@H]1C[C@H](OC[C@@H](O)C[N+](C)(C)C)CC(C)(C)C1	ZINC000226072630	370329211	/nfs/dbraw/zinc/32/92/11/370329211.db2.gz	XTJWLFFVGYAZTE-RDBSUJKOSA-N	1	0	258.426	2.285	40	5		CEBBRO
C[N+]1(CC[C@H](C(N)=O)c2ccccc2)CCCCC1	ZINC000006519734	170209139	/nfs/dbraw/zinc/20/91/39/170209139.db2.gz	IYUWGWJYQWMCJI-HNNXBMFYSA-O	1	0	261.389	2.276	40	5		CEBBRO
O=[N+]([O-])c1cc(Cl)c(Cl)cc1OC1C[NH2+]C1	ZINC000087418421	275033340	/nfs/dbraw/zinc/03/33/40/275033340.db2.gz	BORRJNDYWCKZHQ-UHFFFAOYSA-N	1	0	263.080	2.252	40	5		CEBBRO
O=[N+]([O-])c1cccc([S@](=O)(=S)Nc2ccncc2)c1	ZINC000100453173	230392040	/nfs/dbraw/zinc/39/20/40/230392040.db2.gz	NESOBWURLXQMED-IBGZPJMESA-N	1	0	295.345	2.122	40	5		CEBBRO
CC(C)[C@H]([NH3+])c1nc(-c2ccccc2[N+](=O)[O-])n[nH]1	ZINC000095534712	185006309	/nfs/dbraw/zinc/00/63/09/185006309.db2.gz	HVNRAIBLLFUIBF-JTQLQIEISA-N	1	0	261.285	2.036	40	5		CEBBRO
[NH3+]CCSc1n[nH]c(-c2ccc(Cl)c([N+](=O)[O-])c2)n1	ZINC000224979076	370284125	/nfs/dbraw/zinc/28/41/25/370284125.db2.gz	WZVVNDUHPRXYMB-UHFFFAOYSA-N	1	0	299.743	2.084	40	5		CEBBRO
C[C@H]1C[NH2+]CCN1c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000054374846	394560012	/nfs/dbraw/zinc/56/00/12/394560012.db2.gz	WHTLQKIBXQWWNJ-QMMMGPOBSA-N	1	0	289.257	2.412	40	5		CEBBRO
C[C@@H]1CCCC[N@@H+]1C[C@H](O)COc1ccc([N+](=O)[O-])cc1	ZINC000095532985	185006959	/nfs/dbraw/zinc/00/69/59/185006959.db2.gz	MTSONNLVWAEXEA-OCCSQVGLSA-N	1	0	294.351	2.209	40	5		CEBBRO
C[C@@H](OC(C)(C)C)[C@@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000213071508	400304702	/nfs/dbraw/zinc/30/47/02/400304702.db2.gz	HBUYIPFLLYBSIQ-BXKDBHETSA-N	1	0	295.339	2.064	40	5		CEBBRO
O=[N+]([O-])c1cccc(F)c1OCC1CC[NH2+]CC1	ZINC000067800897	362925920	/nfs/dbraw/zinc/92/59/20/362925920.db2.gz	KZINULCONYNHDA-UHFFFAOYSA-N	1	0	254.261	2.112	40	5		CEBBRO
C[C@@H]([NH2+]C[C@@H](C)[S@](C)=O)c1ccc([N+](=O)[O-])cc1	ZINC000090843417	287030833	/nfs/dbraw/zinc/03/08/33/287030833.db2.gz	LXUBMYSFGRTNKQ-CLFVBBPSSA-N	1	0	270.354	2.012	40	5		CEBBRO
CC(C)[C@@H]([NH3+])c1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1	ZINC000095534707	185007088	/nfs/dbraw/zinc/00/70/88/185007088.db2.gz	KCEGSYKHHHUWMG-SNVBAGLBSA-N	1	0	261.285	2.036	40	5		CEBBRO
O=[N+]([O-])c1cccc(F)c1NCC1CC[NH2+]CC1	ZINC000067800827	362925934	/nfs/dbraw/zinc/92/59/34/362925934.db2.gz	YDSHAKGFYSCYEI-UHFFFAOYSA-N	1	0	253.277	2.145	40	5		CEBBRO
C[C@@H](OC(C)(C)C)[C@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004899681	170038084	/nfs/dbraw/zinc/03/80/84/170038084.db2.gz	HBUYIPFLLYBSIQ-SKDRFNHKSA-N	1	0	295.339	2.064	40	5		CEBBRO
C[N+](C)(C)CCOC(=O)C12CC3CC(CC(C3)C1)C2	ZINC000004973967	280177605	/nfs/dbraw/zinc/17/76/05/280177605.db2.gz	GAFNGGXBOLOIDH-UHFFFAOYSA-N	1	0	266.405	2.452	40	5		CEBBRO
C[C@@H]([NH2+]C[C@H](C)[S@](C)=O)c1ccc([N+](=O)[O-])cc1	ZINC000090843416	287035690	/nfs/dbraw/zinc/03/56/90/287035690.db2.gz	LXUBMYSFGRTNKQ-XVYUCKLSSA-N	1	0	270.354	2.012	40	5		CEBBRO
C[C@H]1CCCC[N@@H+]1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	ZINC000006007995	170167504	/nfs/dbraw/zinc/16/75/04/170167504.db2.gz	MTSONNLVWAEXEA-GXTWGEPZSA-N	1	0	294.351	2.209	40	5		CEBBRO
O=[N+]([O-])c1ccc(Cl)nc1NCC[NH+]1CCCC1	ZINC000038538641	174145497	/nfs/dbraw/zinc/14/54/97/174145497.db2.gz	VUFHYJONGHAICY-UHFFFAOYSA-N	1	0	270.720	2.151	40	5		CEBBRO
CC(C)(C)OC(=O)NC[C@H]([NH3+])c1ccc([N+](=O)[O-])cc1	ZINC000019796193	361555059	/nfs/dbraw/zinc/55/50/59/361555059.db2.gz	BKBYLZAIDCDCQJ-NSHDSACASA-N	1	0	281.312	2.119	40	5		CEBBRO
C[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2C2CC2)CC1	ZINC000071256238	176095639	/nfs/dbraw/zinc/09/56/39/176095639.db2.gz	GPJKINMHJLXZGC-UHFFFAOYSA-N	1	0	275.352	2.220	40	5		CEBBRO
[NH3+]CCS[C@H](C[N+](=O)[O-])c1ccccc1Cl	ZINC000002039570	361225966	/nfs/dbraw/zinc/22/59/66/361225966.db2.gz	OQTNUAMHNGNKJC-SNVBAGLBSA-N	1	0	260.746	2.350	40	5	in-man	CEBBRO
C[C@@H]1CCCCN1C(=[NH2+])Nc1ccc([N+](=O)[O-])cn1	ZINC000225238517	370288280	/nfs/dbraw/zinc/28/82/80/370288280.db2.gz	LTBPBCFGTHDELE-SECBINFHSA-N	1	0	263.301	2.211	40	5		CEBBRO
O=C(NCCC[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1	ZINC000008278758	170328390	/nfs/dbraw/zinc/32/83/90/170328390.db2.gz	QGGAEBNZHSIXGN-UHFFFAOYSA-N	1	0	291.351	2.201	40	5		CEBBRO
O=[N+]([O-])c1ccc(OCC2CC[NH2+]CC2)c(F)c1	ZINC000043497994	175058253	/nfs/dbraw/zinc/05/82/53/175058253.db2.gz	UIVGRPVWJKCVJT-UHFFFAOYSA-N	1	0	254.261	2.112	40	5		CEBBRO
Cc1c(NC(=O)C2CC[NH+](C)CC2)cccc1[N+](=O)[O-]	ZINC000072795017	363167074	/nfs/dbraw/zinc/16/70/74/363167074.db2.gz	UIKQOAKQJYJPCK-UHFFFAOYSA-N	1	0	277.324	2.184	40	5		CEBBRO
CC[NH+](CC)CCNCc1cccc([N+](=O)[O-])c1	ZINC000020050486	394471279	/nfs/dbraw/zinc/47/12/79/394471279.db2.gz	DKBCHMIQOFTONG-UHFFFAOYSA-N	1	0	251.330	2.026	40	5		CEBBRO
CC(=O)O[C@H]1C[N+]2(Cc3ccccc3)CCC1CC2	ZINC000001742423	277093903	/nfs/dbraw/zinc/09/39/03/277093903.db2.gz	COGFKMNSZAFGHU-CGZBRXJRSA-N	1	0	260.357	2.359	40	5		CEBBRO
O=C(NCCC[NH+]1CCCCC1)c1cccc([N+](=O)[O-])c1	ZINC000010276776	361349436	/nfs/dbraw/zinc/34/94/36/361349436.db2.gz	QYBDQRZTVOAVPX-UHFFFAOYSA-N	1	0	291.351	2.201	40	5		CEBBRO
CC[NH+]1CCN(c2ccc([N+](=O)[O-])c3cccnc32)CC1	ZINC000013632910	273666747	/nfs/dbraw/zinc/66/67/47/273666747.db2.gz	NCZDEAVYEKKJSV-UHFFFAOYSA-N	1	0	286.335	2.285	40	5		CEBBRO
CNC(=O)O[C@@H]1C[C@@H]([N+](C)(C)C)[C@H]2CCCC[C@H]2C1	ZINC000005395491	170094838	/nfs/dbraw/zinc/09/48/38/170094838.db2.gz	PSEBKJVTMKKRJX-XDQVBPFNSA-O	1	0	269.409	2.386	40	5		CEBBRO
O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccncc2)cc1	ZINC000008418999	170335751	/nfs/dbraw/zinc/33/57/51/170335751.db2.gz	GDKWYBGETOTMKQ-UHFFFAOYSA-N	1	0	272.308	2.192	40	5		CEBBRO
C[C@@H]1CN(c2cc(Cl)ccc2[N+](=O)[O-])CC[NH2+]1	ZINC000005330345	278800182	/nfs/dbraw/zinc/80/01/82/278800182.db2.gz	RNAILHVDAPSOCP-MRVPVSSYSA-N	1	0	255.705	2.046	40	5		CEBBRO
CNC(=O)Oc1ccc([N+](C)(C)C)c2c1CCCC2	ZINC000001718624	361219518	/nfs/dbraw/zinc/21/95/18/361219518.db2.gz	ZECLHOQSVHRAES-UHFFFAOYSA-O	1	0	263.361	2.480	40	5		CEBBRO
O=[N+]([O-])c1ccc(SC2=[NH+]CCN2)c(Cl)c1	ZINC000000145426	285138759	/nfs/dbraw/zinc/13/87/59/285138759.db2.gz	BKYCPHKAFHYRAI-UHFFFAOYSA-N	1	0	257.702	2.300	40	5		CEBBRO
Oc1cc2c3c(c1)c1cc4c(cc1c[n+]3CC2)OCO4	ZINC000004023694	285382698	/nfs/dbraw/zinc/38/26/98/285382698.db2.gz	DFQOXFIPAAMFAU-UHFFFAOYSA-O	1	0	266.276	2.271	40	5	biogenic,in-vitro	CEBBRO
O=[N+]([O-])c1ccc(SC[C@@H]2CCC[NH2+]C2)nc1	ZINC000091366449	180143002	/nfs/dbraw/zinc/14/30/02/180143002.db2.gz	HQTVBRYWQPSEDY-SECBINFHSA-N	1	0	253.327	2.082	40	5		CEBBRO
CC(C)[C@H]([NH3+])C(=O)N(Cc1cccc([N+](=O)[O-])c1)C(C)C	ZINC000079421051	363599475	/nfs/dbraw/zinc/59/94/75/363599475.db2.gz	YLPAHBWMHWRBIY-AWEZNQCLSA-N	1	0	293.367	2.315	40	5		CEBBRO
CNC(=O)O[C@H]1C[C@@H]([N+](C)(C)C)[C@H]2CCCC[C@H]2C1	ZINC000005395490	170094685	/nfs/dbraw/zinc/09/46/85/170094685.db2.gz	PSEBKJVTMKKRJX-RFQIPJPRSA-O	1	0	269.409	2.386	40	5		CEBBRO
COc1cc(Oc2cc[nH+]c(N)c2)ccc1[N+](=O)[O-]	ZINC000098175365	185697717	/nfs/dbraw/zinc/69/77/17/185697717.db2.gz	XQFKQEKJANDMBQ-UHFFFAOYSA-N	1	0	261.237	2.373	40	5		CEBBRO
CC(C)[C@H]([NH3+])C(=O)N(Cc1cccc([N+](=O)[O-])c1)C1CC1	ZINC000079421073	363599009	/nfs/dbraw/zinc/59/90/09/363599009.db2.gz	QGYHQLAEVZZZLU-AWEZNQCLSA-N	1	0	291.351	2.069	40	5		CEBBRO
C[C@@H]1CCCCN1C(=[NH2+])Nc1ncccc1[N+](=O)[O-]	ZINC000225245293	370288481	/nfs/dbraw/zinc/28/84/81/370288481.db2.gz	XGVJGCJWGRJJGL-SECBINFHSA-N	1	0	263.301	2.211	40	5		CEBBRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@H](O)c1ccccc1)C2	ZINC000169748283	542233498	/nfs/dbraw/zinc/23/34/98/542233498.db2.gz	WKWOJBUWWZTUQV-FZKCQIBNSA-N	1	0	290.383	2.033	40	5		CEBBRO
Brc1ccc(C[N+]23CCN(CC2)CC3)cc1	ZINC000001726789	277666784	/nfs/dbraw/zinc/66/67/84/277666784.db2.gz	VLDPUYHHASZPPL-UHFFFAOYSA-N	1	0	282.205	2.095	40	5		CEBBRO
COc1cc2c(cc1OC)[C@H](C)[N+](C)(C[C@@H](C)O)CC2	ZINC000004026880	277855206	/nfs/dbraw/zinc/85/52/06/277855206.db2.gz	CDGPCRFXVCWTDY-XGDHHHFCSA-N	1	0	280.388	2.148	40	5		CEBBRO
CC1CC[NH+](C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000001473262	361208021	/nfs/dbraw/zinc/20/80/21/361208021.db2.gz	RTXFQTAPMUSPMZ-CQSZACIVSA-N	1	0	294.351	2.066	40	5		CEBBRO
CC[NH+](CC)CCNc1cc(OC)c(OC)cc1[N+](=O)[O-]	ZINC000005011257	170055034	/nfs/dbraw/zinc/05/50/34/170055034.db2.gz	NLXRFJIVNUJGCD-UHFFFAOYSA-N	1	0	297.355	2.366	40	5		CEBBRO
CC(C)[C@@H]([NH3+])c1nc(-c2ccccc2[N+](=O)[O-])n[nH]1	ZINC000095534713	185007093	/nfs/dbraw/zinc/00/70/93/185007093.db2.gz	HVNRAIBLLFUIBF-SNVBAGLBSA-N	1	0	261.285	2.036	40	5		CEBBRO
[NH3+]Cc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000199826641	400297591	/nfs/dbraw/zinc/29/75/91/400297591.db2.gz	FNPBLQOWQAQEPF-UHFFFAOYSA-N	1	0	271.276	2.306	40	5		CEBBRO
Cn1cccc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1	ZINC000008417841	230370424	/nfs/dbraw/zinc/37/04/24/230370424.db2.gz	KFVCAFSDKKMKGN-UHFFFAOYSA-N	1	0	274.324	2.135	40	5		CEBBRO
COc1ccc([N+](=O)[O-])cc1-c1n[nH]c([C@@H]([NH3+])C(C)C)n1	ZINC000095534802	185007883	/nfs/dbraw/zinc/00/78/83/185007883.db2.gz	ORRCJCKVWNHQPT-NSHDSACASA-N	1	0	291.311	2.044	40	5		CEBBRO
C[N@+]12CCCC[C@@H]1[C@@H](COC(=O)[C@H]1CCCCN1)CCC2	ZINC000254402448	344645420	/nfs/dbraw/zinc/64/54/20/344645420.db2.gz	CRMPVJQUGUGVNN-YKTARERQSA-N	1	0	295.447	2.081	40	5		CEBBRO
COc1ccc(OC[C@@H](O)C[N+](C)(C)C)c(C(C)(C)C)c1	ZINC000226071300	370328943	/nfs/dbraw/zinc/32/89/43/370328943.db2.gz	SYQWQHSNOSIMCW-ZDUSSCGKSA-N	1	0	296.431	2.439	40	5		CEBBRO
O=[N+]([O-])c1ccccc1-c1noc(C2CC[NH2+]CC2)n1	ZINC000044731976	175240898	/nfs/dbraw/zinc/24/08/98/175240898.db2.gz	QOMFEUOQUSRNIA-UHFFFAOYSA-N	1	0	274.280	2.112	40	5		CEBBRO
C[C@@H]1C[C@@H](OC[C@@H](O)C[N+](C)(C)C)CC(C)(C)C1	ZINC000226072604	189769267	/nfs/dbraw/zinc/76/92/67/189769267.db2.gz	XTJWLFFVGYAZTE-HZSPNIEDSA-N	1	0	258.426	2.285	40	5		CEBBRO
CC[N+]12CCC[C@@H]3CN4C(=O)CCC[C@H]4[C@H](CCC1)[C@@H]32	ZINC000004028848	361297190	/nfs/dbraw/zinc/29/71/90/361297190.db2.gz	FFXCRHHKJZTONF-PDSQOFHGSA-N	1	0	277.432	2.406	40	5		CEBBRO
CC(=O)O[C@@H]1[C@@H]2CC[C@H]1CC[C@@H]2[N+]1(C)CCCC1	ZINC000013479844	361428798	/nfs/dbraw/zinc/42/87/98/361428798.db2.gz	HMSHDWYJPVGRCN-XGUBFFRZSA-N	1	0	252.378	2.347	40	5		CEBBRO
[NH2+]=C(Nc1ncccc1[N+](=O)[O-])N1CCc2ccccc2C1	ZINC000225244691	370288004	/nfs/dbraw/zinc/28/80/04/370288004.db2.gz	SMCQUVMJIGYUFZ-UHFFFAOYSA-N	1	0	297.318	2.395	40	5		CEBBRO
COc1ccc(OC[C@H](O)C[N+](C)(C)C)c(C(C)(C)C)c1	ZINC000226071313	370329462	/nfs/dbraw/zinc/32/94/62/370329462.db2.gz	SYQWQHSNOSIMCW-CYBMUJFWSA-N	1	0	296.431	2.439	40	5		CEBBRO
C[N+]1(CCOC(=O)Cc2ccccc2)CCCCC1	ZINC000216749094	394452668	/nfs/dbraw/zinc/45/26/68/394452668.db2.gz	STXBYOVINIJUIO-UHFFFAOYSA-N	1	0	262.373	2.403	40	5		CEBBRO
CC(C)[C@H]([NH3+])c1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1	ZINC000095534716	394673262	/nfs/dbraw/zinc/67/32/62/394673262.db2.gz	XCVYAVHFZNCRKV-JTQLQIEISA-N	1	0	261.285	2.036	40	5		CEBBRO
C[NH+]1CCC(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1	ZINC000037249190	173060998	/nfs/dbraw/zinc/06/09/98/173060998.db2.gz	FGHXZLFJWQDWCY-UHFFFAOYSA-N	1	0	297.742	2.072	40	5		CEBBRO
CC(=O)O[C@@H]1C[N+]2(Cc3ccccc3)CCC1CC2	ZINC000004771398	277093730	/nfs/dbraw/zinc/09/37/30/277093730.db2.gz	COGFKMNSZAFGHU-AQFXKWCLSA-N	1	0	260.357	2.359	40	5		CEBBRO
C[C@@H]1C[NH2+]CCN1c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000054374843	288320216	/nfs/dbraw/zinc/32/02/16/288320216.db2.gz	WHTLQKIBXQWWNJ-MRVPVSSYSA-N	1	0	289.257	2.412	40	5		CEBBRO
C[N+]1(C)C[C@H]2[C@@H]3C[C@@H](C=C3I)[C@@H]2C1	ZINC000005734043	361335089	/nfs/dbraw/zinc/33/50/89/361335089.db2.gz	LOZSFBQWRWEDCN-XKNYDFJKSA-N	1	0	290.168	2.277	40	5		CEBBRO
C[C@@H]1CCCC[N@@H+]1C[C@H](O)COc1ccccc1[N+](=O)[O-]	ZINC000095532982	185005811	/nfs/dbraw/zinc/00/58/11/185005811.db2.gz	FQMBKKFPVIEXHB-OLZOCXBDSA-N	1	0	294.351	2.209	40	5		CEBBRO
C[NH+]1CCC(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1	ZINC000033225923	361775076	/nfs/dbraw/zinc/77/50/76/361775076.db2.gz	MWSBHCZGQBWKIB-UHFFFAOYSA-N	1	0	297.742	2.072	40	5		CEBBRO
C[NH2+]CCOc1cccc2nc3ccccc3nc21	ZINC000085390709	179047811	/nfs/dbraw/zinc/04/78/11/179047811.db2.gz	VRXXSRGELUFYPL-UHFFFAOYSA-N	1	0	253.305	2.381	40	5		CEBBRO
COc1cc(CC[NH2+]C(C)C)c([N+](=O)[O-])cc1OC	ZINC000001563573	361207552	/nfs/dbraw/zinc/20/75/52/361207552.db2.gz	ODUWVMNQOYYOND-UHFFFAOYSA-N	1	0	268.313	2.153	40	5		CEBBRO
C[C@H](OC(C)(C)C)[C@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000071788487	274541887	/nfs/dbraw/zinc/54/18/87/274541887.db2.gz	HBUYIPFLLYBSIQ-CABZTGNLSA-N	1	0	295.339	2.064	40	5		CEBBRO
CC(C)(C)OC(=O)NC[C@H]([NH3+])c1ccccc1[N+](=O)[O-]	ZINC000019796152	277200397	/nfs/dbraw/zinc/20/03/97/277200397.db2.gz	SSKKKECXJUIGLV-JTQLQIEISA-N	1	0	281.312	2.119	40	5		CEBBRO
C[C@@H]1CCCC[N@@H+]1C[C@@H](O)COc1ccccc1[N+](=O)[O-]	ZINC000033537681	361782641	/nfs/dbraw/zinc/78/26/41/361782641.db2.gz	FQMBKKFPVIEXHB-CHWSQXEVSA-N	1	0	294.351	2.209	40	5		CEBBRO
CC1CC[NH+](C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	ZINC000001473261	361207878	/nfs/dbraw/zinc/20/78/78/361207878.db2.gz	RTXFQTAPMUSPMZ-AWEZNQCLSA-N	1	0	294.351	2.066	40	5		CEBBRO
CNC(=O)O[C@H]1C[C@H]2CCCC[C@@H]2[C@H]([N+](C)(C)C)C1	ZINC000005395493	170095029	/nfs/dbraw/zinc/09/50/29/170095029.db2.gz	PSEBKJVTMKKRJX-ZOBORPQBSA-O	1	0	269.409	2.386	40	5		CEBBRO
O=[N+]([O-])c1ccc(-c2csc3nccc[n+]23)cc1	ZINC000001648629	361213643	/nfs/dbraw/zinc/21/36/43/361213643.db2.gz	LXSRVIXBGMWAIG-UHFFFAOYSA-N	1	0	258.282	2.457	40	5		CEBBRO
CC[NH+](CC)CCOC(=O)/C=C/c1ccc([N+](=O)[O-])o1	ZINC000001689933	361217125	/nfs/dbraw/zinc/21/71/25/361217125.db2.gz	SKGHUEUEFGSWFC-SOFGYWHQSA-N	1	0	282.296	2.086	40	5		CEBBRO
C[C@H]1CCCCN1C(=[NH2+])Nc1ncccc1[N+](=O)[O-]	ZINC000253577615	371530891	/nfs/dbraw/zinc/53/08/91/371530891.db2.gz	XGVJGCJWGRJJGL-VIFPVBQESA-N	1	0	263.301	2.211	40	5		CEBBRO
CC1(C)N(O)C(c2ccc([N+](=O)[O-])cc2)=[N+](O)C1(C)C	ZINC000100740363	275875768	/nfs/dbraw/zinc/87/57/68/275875768.db2.gz	BVNMZQREQCFTOC-UHFFFAOYSA-N	1	0	278.288	2.070	40	5		CEBBRO
C[NH+]1CCC(COc2c(F)cccc2[N+](=O)[O-])CC1	ZINC000067800674	362925795	/nfs/dbraw/zinc/92/57/95/362925795.db2.gz	PPIRZZDHFHDRCK-UHFFFAOYSA-N	1	0	268.288	2.455	40	5		CEBBRO
C[NH+]1CCC(CCNC(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000156379227	188258849	/nfs/dbraw/zinc/25/88/49/188258849.db2.gz	DAXLCFLMQRSURJ-UHFFFAOYSA-N	1	0	291.351	2.057	40	5		CEBBRO
COc1cc2c(cc1OC)[C@H](C)[N+](C)(C[C@H](C)O)CC2	ZINC000004026881	361296886	/nfs/dbraw/zinc/29/68/86/361296886.db2.gz	CDGPCRFXVCWTDY-FAGLKTCQSA-N	1	0	280.388	2.148	40	5		CEBBRO
CC1(C)O[C@]1(OCC[N+](C)(C)C)c1ccccc1	ZINC000004782949	361328769	/nfs/dbraw/zinc/32/87/69/361328769.db2.gz	QMSNQNAFUMXSBA-OAHLLOKOSA-N	1	0	250.362	2.371	40	5		CEBBRO
Cc1c(C(=O)NCCC[NH+]2CCCC2)cccc1[N+](=O)[O-]	ZINC000013668807	361435467	/nfs/dbraw/zinc/43/54/67/361435467.db2.gz	XFJRHQUNJISJFO-UHFFFAOYSA-N	1	0	291.351	2.119	40	5		CEBBRO
C[N@+]12CCCC[C@@H]1[C@H](COC(=O)[C@H]1CCCCN1)CCC2	ZINC000254402441	344645462	/nfs/dbraw/zinc/64/54/62/344645462.db2.gz	CRMPVJQUGUGVNN-WFXMFSGNSA-N	1	0	295.447	2.081	40	5		CEBBRO
O=C(CC[NH+]1CCCCC1)c1ccc([N+](=O)[O-])o1	ZINC000001693556	361217670	/nfs/dbraw/zinc/21/76/70/361217670.db2.gz	LXCWNBVYHISBII-UHFFFAOYSA-N	1	0	252.270	2.247	40	5		CEBBRO
[NH3+]Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccn21	ZINC000004243493	361306569	/nfs/dbraw/zinc/30/65/69/361306569.db2.gz	HGYQXEVFCRAMBS-UHFFFAOYSA-N	1	0	268.276	2.368	40	5		CEBBRO
C[N+](C)(C)C1=NNC2=Nc3ccccc3SC2=C1	ZINC000003953913	280177837	/nfs/dbraw/zinc/17/78/37/280177837.db2.gz	IDDSKENHGJTBEQ-UHFFFAOYSA-N	1	0	259.358	2.329	40	5	in-vitro	CEBBRO
O=[N+]([O-])c1cccc(-c2n[nH]c(CC[NH+]3CCCC3)n2)c1	ZINC000062719471	527383562	/nfs/dbraw/zinc/38/35/62/527383562.db2.gz	PLUOQCUEFSDPIZ-UHFFFAOYSA-N	1	0	287.323	2.018	40	5		CEBBRO
Cc1cc(Cl)ccc1OC[C@@H](O)C[N+](C)(C)C	ZINC000041690099	184553153	/nfs/dbraw/zinc/55/31/53/184553153.db2.gz	VCSRFIIWYUFXOC-LBPRGKRZSA-N	1	0	258.769	2.094	40	5		CEBBRO
CC(C)(C)OC(=O)NC[C@@H]([NH3+])c1ccc([N+](=O)[O-])cc1	ZINC000019796191	170869774	/nfs/dbraw/zinc/86/97/74/170869774.db2.gz	BKBYLZAIDCDCQJ-LLVKDONJSA-N	1	0	281.312	2.119	40	5		CEBBRO
C[N+]12CCC[C@H]3CN4C(=O)CCC[C@H]4[C@H](CCC1)[C@@H]32	ZINC000004152020	280178213	/nfs/dbraw/zinc/17/82/13/280178213.db2.gz	AVTHDTNSRLXBOV-UZOALFKGSA-N	1	0	263.405	2.016	40	5		CEBBRO
CC[NH+](CC)CCNCc1ccc([N+](=O)[O-])cc1	ZINC000020050483	361575656	/nfs/dbraw/zinc/57/56/56/361575656.db2.gz	CYLGARGCPRLJON-UHFFFAOYSA-N	1	0	251.330	2.026	40	5		CEBBRO
CC[N+]12CCC[C@H]3CN4C(=O)CCC[C@H]4[C@H](CCC1)[C@@H]32	ZINC000004028847	394455714	/nfs/dbraw/zinc/45/57/14/394455714.db2.gz	FFXCRHHKJZTONF-QVFFJRDXSA-N	1	0	277.432	2.406	40	5		CEBBRO
CC[NH+](CC)CCc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1	ZINC000062719460	520711385	/nfs/dbraw/zinc/71/13/85/520711385.db2.gz	SGNHRDYWZFNFMI-UHFFFAOYSA-N	1	0	289.339	2.264	40	5		CEBBRO
COc1cc([N+](=O)[O-])ccc1Oc1cc[nH+]c(N)c1	ZINC000098175366	185697513	/nfs/dbraw/zinc/69/75/13/185697513.db2.gz	IPXANHHBMCOGIA-UHFFFAOYSA-N	1	0	261.237	2.373	40	5		CEBBRO
C[N+]1(Cc2ccccc2Br)CCOCC1	ZINC000000309685	361160721	/nfs/dbraw/zinc/16/07/21/361160721.db2.gz	DQRISEQADPSUEF-UHFFFAOYSA-N	1	0	271.178	2.426	40	5		CEBBRO
CC[N+]12CCC[C@H]3CN4C(=O)CCC[C@H]4[C@H](CCC1)[C@H]32	ZINC000106533567	394725470	/nfs/dbraw/zinc/72/54/70/394725470.db2.gz	FFXCRHHKJZTONF-BFKMPFGDSA-N	1	0	277.432	2.406	40	5		CEBBRO
CC(C)[C@H]([NH3+])c1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1	ZINC000095534706	185006820	/nfs/dbraw/zinc/00/68/20/185006820.db2.gz	KCEGSYKHHHUWMG-JTQLQIEISA-N	1	0	261.285	2.036	40	5		CEBBRO
C[N+]1(CC[C@@H](C(N)=O)c2ccccc2)CCCCC1	ZINC000001700050	361218380	/nfs/dbraw/zinc/21/83/80/361218380.db2.gz	IYUWGWJYQWMCJI-OAHLLOKOSA-O	1	0	261.389	2.276	40	5		CEBBRO
O=[N+]([O-])c1ccc(NCCC2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000039956404	174179082	/nfs/dbraw/zinc/17/90/82/174179082.db2.gz	HQWTVZBEXAJONM-UHFFFAOYSA-N	1	0	294.311	2.305	40	5		CEBBRO
CC(C)[C@@H]([NH3+])c1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1	ZINC000095534717	273546269	/nfs/dbraw/zinc/54/62/69/273546269.db2.gz	XCVYAVHFZNCRKV-SNVBAGLBSA-N	1	0	261.285	2.036	40	5		CEBBRO
CC[N+]12CCC[C@@H]3[C@@H]4CCCC(=O)N4C[C@H](CCC1)[C@@H]32	ZINC000106533569	186124993	/nfs/dbraw/zinc/12/49/93/186124993.db2.gz	FFXCRHHKJZTONF-ZEIKXCSQSA-N	1	0	277.432	2.406	40	5		CEBBRO
CC(=O)O[C@H]1[C@@H]2CC[C@H]1CC[C@@H]2[N+]1(C)CCCC1	ZINC000013479843	170555028	/nfs/dbraw/zinc/55/50/28/170555028.db2.gz	HMSHDWYJPVGRCN-LJISPDSOSA-N	1	0	252.378	2.347	40	5		CEBBRO
CC[NH+](CC)CCOC(=O)/C=C\c1ccc([N+](=O)[O-])o1	ZINC000031937709	361722502	/nfs/dbraw/zinc/72/25/02/361722502.db2.gz	SKGHUEUEFGSWFC-VURMDHGXSA-N	1	0	282.296	2.086	40	5		CEBBRO
C[C@H]1CCCC[N@@H+]1C[C@H](O)COc1ccccc1[N+](=O)[O-]	ZINC000006007987	170167994	/nfs/dbraw/zinc/16/79/94/170167994.db2.gz	FQMBKKFPVIEXHB-STQMWFEESA-N	1	0	294.351	2.209	40	5		CEBBRO
O=[N+]([O-])c1cccc(-c2noc(C3CC[NH2+]CC3)n2)c1	ZINC000035697487	172365337	/nfs/dbraw/zinc/36/53/37/172365337.db2.gz	NFOLZUMXJJYJKG-UHFFFAOYSA-N	1	0	274.280	2.112	40	5		CEBBRO
CCN(CC)C(=O)COC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12	ZINC000254395428	344645471	/nfs/dbraw/zinc/64/54/71/344645471.db2.gz	LNTSMPSCEUILQB-FCEWJHQRSA-N	1	0	297.463	2.281	40	5		CEBBRO
CC(C)[C@H]([NH3+])C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1	ZINC000079421069	363598457	/nfs/dbraw/zinc/59/84/57/363598457.db2.gz	FJXZLQBMDZLOTC-AWEZNQCLSA-N	1	0	291.351	2.069	40	5		CEBBRO
CC(=O)c1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1	ZINC000001744530	361220735	/nfs/dbraw/zinc/22/07/35/361220735.db2.gz	IOHVLCYSWMQEIG-UHFFFAOYSA-N	1	0	257.269	2.133	40	5		CEBBRO
C[C@@H]1CCCN(C(=[NH2+])Nc2ncccc2[N+](=O)[O-])C1	ZINC000225245025	370288274	/nfs/dbraw/zinc/28/82/74/370288274.db2.gz	PCTHGHOFOUJASC-SECBINFHSA-N	1	0	263.301	2.068	40	5		CEBBRO
Cc1cc(Cl)ccc1OC[C@H](O)C[N+](C)(C)C	ZINC000041690096	184553367	/nfs/dbraw/zinc/55/33/67/184553367.db2.gz	VCSRFIIWYUFXOC-GFCCVEGCSA-N	1	0	258.769	2.094	40	5		CEBBRO
C[C@H]1CCCC[N@@H+]1C[C@H](O)COc1ccc([N+](=O)[O-])cc1	ZINC000095532987	185006441	/nfs/dbraw/zinc/00/64/41/185006441.db2.gz	MTSONNLVWAEXEA-JSGCOSHPSA-N	1	0	294.351	2.209	40	5		CEBBRO
[NH2+]=C(Nc1ccc([N+](=O)[O-])cn1)N1CCc2ccccc2C1	ZINC000225237842	370288173	/nfs/dbraw/zinc/28/81/73/370288173.db2.gz	AWGNRTDSBLWTOZ-UHFFFAOYSA-N	1	0	297.318	2.395	40	5		CEBBRO
C[N+]1(C)[C@H]2COC[C@@H]1CC(OCc1ccccc1)C2	ZINC000071785298	363114885	/nfs/dbraw/zinc/11/48/85/363114885.db2.gz	SHDIMCIYIQAWCQ-XYPWUTKMSA-N	1	0	262.373	2.209	40	5		CEBBRO
CC[N+](CC)(CC)C[C@@H](O)COc1ccccc1	ZINC000000844793	361193460	/nfs/dbraw/zinc/19/34/60/361193460.db2.gz	NDNGTLVTKMNURZ-CQSZACIVSA-N	1	0	252.378	2.303	40	5		CEBBRO
CC[N+](CC)(CC)CCOC(=O)N1CCCCC1	ZINC000001668422	394452273	/nfs/dbraw/zinc/45/22/73/394452273.db2.gz	XOBHLHVUNTVNCE-UHFFFAOYSA-N	1	0	257.398	2.485	40	5		CEBBRO
c1ccc2c(c1)nc1c[n+]3c(cn12)[nH]c1ccccc13	ZINC000001680522	275071396	/nfs/dbraw/zinc/07/13/96/275071396.db2.gz	QDNACSIWNKAHPW-UHFFFAOYSA-O	1	0	260.300	2.127	40	5		CEBBRO
C[N+]12CCC[C@@H]3CN4C(=O)CCC[C@H]4[C@H](CCC1)[C@@H]32	ZINC000000485537	169653876	/nfs/dbraw/zinc/65/38/76/169653876.db2.gz	AVTHDTNSRLXBOV-FHRFOZLXSA-N	1	0	263.405	2.016	40	5		CEBBRO
CC(=O)O[C@@H]1[C@@H]2CC[C@H]1CC[C@H]2[N+]1(C)CCCC1	ZINC000000509414	169659229	/nfs/dbraw/zinc/65/92/29/169659229.db2.gz	HMSHDWYJPVGRCN-YJNKXOJESA-N	1	0	252.378	2.347	40	5		CEBBRO
C[C@H]1CN(c2cc(Cl)ccc2[N+](=O)[O-])CC[NH2+]1	ZINC000005330428	279879684	/nfs/dbraw/zinc/87/96/84/279879684.db2.gz	RNAILHVDAPSOCP-QMMMGPOBSA-N	1	0	255.705	2.046	40	5		CEBBRO
C[C@H]1CCCC[N@@H+]1C[C@@H](O)COc1ccccc1[N+](=O)[O-]	ZINC000033537683	361782879	/nfs/dbraw/zinc/78/28/79/361782879.db2.gz	FQMBKKFPVIEXHB-QWHCGFSZSA-N	1	0	294.351	2.209	40	5		CEBBRO
COc1ccc([N+](=O)[O-])cc1-c1n[nH]c([C@H]([NH3+])C(C)C)n1	ZINC000095534803	185008767	/nfs/dbraw/zinc/00/87/67/185008767.db2.gz	ORRCJCKVWNHQPT-LLVKDONJSA-N	1	0	291.311	2.044	40	5		CEBBRO
C[NH+]1CCC(COc2ccccc2[N+](=O)[O-])CC1	ZINC000067800668	362925918	/nfs/dbraw/zinc/92/59/18/362925918.db2.gz	OGXQSDCWGRDAKA-UHFFFAOYSA-N	1	0	250.298	2.315	40	5		CEBBRO
CC[n+]1c2ccccc2nc2ccc(NCCO)cc21	ZINC000004159282	361302940	/nfs/dbraw/zinc/30/29/40/361302940.db2.gz	RDLNSUAPPVNBCO-UHFFFAOYSA-O	1	0	268.340	2.100	40	5		CEBBRO
COc1ccc(-c2nnc([C@H]([NH3+])C(C)C)[nH]2)cc1[N+](=O)[O-]	ZINC000095534799	185008534	/nfs/dbraw/zinc/00/85/34/185008534.db2.gz	RPVZYEBKNAEMNZ-LLVKDONJSA-N	1	0	291.311	2.044	40	5		CEBBRO
C[N+](C)(C)CCn1c(=O)c2ccccc2n1-c1ccccc1	ZINC000005535223	170110085	/nfs/dbraw/zinc/11/00/85/170110085.db2.gz	RABDAZSJHAZDON-UHFFFAOYSA-N	1	0	296.394	2.498	40	5		CEBBRO
[NH3+]CCCNC(=O)c1c2ccccc2nc2ccccc21	ZINC000039128152	174163822	/nfs/dbraw/zinc/16/38/22/174163822.db2.gz	UMWXOMYGQQOTCP-UHFFFAOYSA-N	1	0	279.343	2.467	40	5		CEBBRO
O=[N+]([O-])c1c(F)cccc1NCC1CC[NH2+]CC1	ZINC000044509258	175187066	/nfs/dbraw/zinc/18/70/66/175187066.db2.gz	VDJYPUJVRTUPAE-UHFFFAOYSA-N	1	0	253.277	2.145	40	5		CEBBRO
C[N+]1(C)C[C@@H]2[C@@H]3C=C(I)[C@@H](C3)[C@@H]2C1	ZINC000005734041	300876531	/nfs/dbraw/zinc/87/65/31/300876531.db2.gz	LOZSFBQWRWEDCN-QEYWKRMJSA-N	1	0	290.168	2.277	40	5		CEBBRO
CC[C@@H](C)[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000001710395	361218721	/nfs/dbraw/zinc/21/87/21/361218721.db2.gz	JGYDBZGRUHYLSL-SNVBAGLBSA-N	1	0	266.297	2.140	40	5		CEBBRO
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC[NH+](C)CC1	ZINC000174358476	368015347	/nfs/dbraw/zinc/01/53/47/368015347.db2.gz	DDGAGKKBRROLFP-UHFFFAOYSA-N	1	0	277.324	2.184	40	5		CEBBRO
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CCC[N@@H+](C)C1	ZINC000216908971	262341732	/nfs/dbraw/zinc/34/17/32/262341732.db2.gz	VEAXDHMMNYVGEI-LLVKDONJSA-N	1	0	277.324	2.184	40	5		CEBBRO
O=[N+]([O-])c1c(F)cccc1OCC1CC[NH2+]CC1	ZINC000051869906	362442096	/nfs/dbraw/zinc/44/20/96/362442096.db2.gz	FYCRMFUROZSMCA-UHFFFAOYSA-N	1	0	254.261	2.112	40	5		CEBBRO
O=C1c2ccc([N+](=O)[O-])cc2[N+](=O)C1c1ccccc1	ZINC000001618483	285016632	/nfs/dbraw/zinc/01/66/32/285016632.db2.gz	MEVHNAIHZXKVHL-UHFFFAOYSA-N	1	0	268.228	2.422	40	5		CEBBRO
CC(C)(C)OC(=O)NC[C@@H]([NH3+])c1ccccc1[N+](=O)[O-]	ZINC000019796150	277199316	/nfs/dbraw/zinc/19/93/16/277199316.db2.gz	SSKKKECXJUIGLV-SNVBAGLBSA-N	1	0	281.312	2.119	40	5		CEBBRO
COc1cc([N+](=O)[O-])cc(CCC[NH3+])c1OC(F)F	ZINC000078406397	363549588	/nfs/dbraw/zinc/54/95/88/363549588.db2.gz	PEXPTCOKOYDCCU-UHFFFAOYSA-N	1	0	276.239	2.096	40	5		CEBBRO
[NH3+]Cc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000138854953	366553149	/nfs/dbraw/zinc/55/31/49/366553149.db2.gz	CZZMVSAXAPCGJB-UHFFFAOYSA-N	1	0	271.276	2.306	40	5		CEBBRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@H](O)c1ccccc1)C2	ZINC000104050343	364674240	/nfs/dbraw/zinc/67/42/40/364674240.db2.gz	WKWOJBUWWZTUQV-QKPAOTATSA-N	1	0	290.383	2.033	40	5		CEBBRO
C[N+]1(C)[C@@H]2CC[C@H]1CC(OC(=O)[C@H](O)c1ccccc1)C2	ZINC000000000368	169502422	/nfs/dbraw/zinc/50/24/22/169502422.db2.gz	WKWOJBUWWZTUQV-VFSICIBPSA-N	1	0	290.383	2.033	40	5	world	CEBBRO
Cc1cccc([N+](=O)[O-])c1-c1noc(C2CC[NH2+]CC2)n1	ZINC000199783394	400297443	/nfs/dbraw/zinc/29/74/43/400297443.db2.gz	UUJWFDPLARJEFM-UHFFFAOYSA-N	1	0	288.307	2.420	40	5		CEBBRO
C[NH2+]CCCc1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1	ZINC000005373443	170090491	/nfs/dbraw/zinc/09/04/91/170090491.db2.gz	UJASTMQVTFAXNB-UHFFFAOYSA-N	1	0	260.297	2.137	40	5		CEBBRO
COc1ccc(-c2nnc([C@@H]([NH3+])C(C)C)[nH]2)cc1[N+](=O)[O-]	ZINC000095534798	185007995	/nfs/dbraw/zinc/00/79/95/185007995.db2.gz	RPVZYEBKNAEMNZ-NSHDSACASA-N	1	0	291.311	2.044	40	5		CEBBRO
O=[N+]([O-])c1ccc2[nH]c(CC3CC[NH2+]CC3)nc2c1	ZINC000015423961	361472779	/nfs/dbraw/zinc/47/27/79/361472779.db2.gz	HQDDVILCRYHMOJ-UHFFFAOYSA-N	1	0	260.297	2.013	40	5		CEBBRO
O=C(C[NH2+]C1CCCCC1)Nc1cccc([N+](=O)[O-])c1	ZINC000004832597	170026223	/nfs/dbraw/zinc/02/62/23/170026223.db2.gz	YEJKQAPTZFUVOF-UHFFFAOYSA-N	1	0	277.324	2.456	40	5		CEBBRO
O=[N+]([O-])c1cc(F)ccc1NCC1CC[NH2+]CC1	ZINC000044509198	175187168	/nfs/dbraw/zinc/18/71/68/175187168.db2.gz	MUEURENJDHFWGR-UHFFFAOYSA-N	1	0	253.277	2.145	40	5		CEBBRO
O=[N+]([O-])c1ccc2c(c1)[N+](=O)C1(CCCC1)N2O	ZINC000334157124	285145710	/nfs/dbraw/zinc/14/57/10/285145710.db2.gz	YFPMMLLDYRAZAL-UHFFFAOYSA-N	1	0	250.234	2.485	40	5		CEBBRO
C[n+]1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1	ZINC000226777997	394471694	/nfs/dbraw/zinc/47/16/94/394471694.db2.gz	FQKWPRXJQRQNBV-UHFFFAOYSA-N	1	0	256.241	2.228	40	5		CEBBRO
[NH3+]Cc1ccc(NC(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000199826567	400297558	/nfs/dbraw/zinc/29/75/58/400297558.db2.gz	ZQANEPLPGLHLKC-UHFFFAOYSA-N	1	0	271.276	2.306	40	5		CEBBRO
COC(=O)CCNc1ccc2nc3ccccc3[n+](C)c2c1	ZINC000005023504	170057033	/nfs/dbraw/zinc/05/70/33/170057033.db2.gz	IHKNZEBNSLDFNS-UHFFFAOYSA-O	1	0	296.350	2.188	40	5		CEBBRO
C[C@H]1CCCN(C(=[NH2+])Nc2ncccc2[N+](=O)[O-])C1	ZINC000253571551	371529935	/nfs/dbraw/zinc/52/99/35/371529935.db2.gz	PCTHGHOFOUJASC-VIFPVBQESA-N	1	0	263.301	2.068	40	5		CEBBRO
Cc1cc2nc3ccc(=[N+](C)C)cc-3sc2cc1N	ZINC000012405191	394463169	/nfs/dbraw/zinc/46/31/69/394463169.db2.gz	KZEUBCUXBNEMSQ-UHFFFAOYSA-O	1	0	270.381	2.324	40	5		CEBBRO
C[C@H](OC(C)(C)C)[C@@H]([NH3+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000213071446	400304471	/nfs/dbraw/zinc/30/44/71/400304471.db2.gz	HBUYIPFLLYBSIQ-JOYOIKCWSA-N	1	0	295.339	2.064	40	5		CEBBRO
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CCC[N@@H+](C)C1	ZINC000216908998	262341856	/nfs/dbraw/zinc/34/18/56/262341856.db2.gz	VEAXDHMMNYVGEI-NSHDSACASA-N	1	0	277.324	2.184	40	5		CEBBRO
CC1CC[NH+](C[C@@H](O)COc2ccccc2[N+](=O)[O-])CC1	ZINC000001473260	361207414	/nfs/dbraw/zinc/20/74/14/361207414.db2.gz	SSQVZYOPAALDTR-CYBMUJFWSA-N	1	0	294.351	2.066	40	5		CEBBRO
CCN(CC)C(=O)COC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12	ZINC000254395429	344645335	/nfs/dbraw/zinc/64/53/35/344645335.db2.gz	LNTSMPSCEUILQB-FRQCXROJSA-N	1	0	297.463	2.281	40	5		CEBBRO
C[NH+](C)CCNc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000074934267	363424211	/nfs/dbraw/zinc/42/42/11/363424211.db2.gz	JJPINNDWEGQNDE-UHFFFAOYSA-N	1	0	266.326	2.178	40	5		CEBBRO
CC[N+](CC)(CC)C[C@H](O)COc1ccccc1	ZINC000000844792	361193489	/nfs/dbraw/zinc/19/34/89/361193489.db2.gz	NDNGTLVTKMNURZ-AWEZNQCLSA-N	1	0	252.378	2.303	40	5		CEBBRO
CC(=O)O[C@H]1[C@@H]2CC[C@H]1CC[C@H]2[N+]1(C)CCCC1	ZINC000004184580	361304161	/nfs/dbraw/zinc/30/41/61/361304161.db2.gz	HMSHDWYJPVGRCN-GBJTYRQASA-N	1	0	252.378	2.347	40	5		CEBBRO
C[NH+]1CCC(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1	ZINC000037249192	173060738	/nfs/dbraw/zinc/06/07/38/173060738.db2.gz	RMWBFJFNDHJQHM-UHFFFAOYSA-N	1	0	297.742	2.072	40	5		CEBBRO
CC1CC[NH+](C[C@H](O)COc2ccccc2[N+](=O)[O-])CC1	ZINC000001473259	361207726	/nfs/dbraw/zinc/20/77/26/361207726.db2.gz	SSQVZYOPAALDTR-ZDUSSCGKSA-N	1	0	294.351	2.066	40	5		CEBBRO
CC1(C)O[C@@]1(OCC[N+](C)(C)C)c1ccccc1	ZINC000001668912	361214856	/nfs/dbraw/zinc/21/48/56/361214856.db2.gz	QMSNQNAFUMXSBA-HNNXBMFYSA-N	1	0	250.362	2.371	40	5		CEBBRO
CCCC[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1	ZINC000001710394	361218748	/nfs/dbraw/zinc/21/87/48/361218748.db2.gz	YIZRDHWSGMFNEX-UHFFFAOYSA-N	1	0	266.297	2.141	40	5		CEBBRO
C[NH+]1CCC(CC(=O)Nc2cccc([N+](=O)[O-])c2)CC1	ZINC000216894214	394452984	/nfs/dbraw/zinc/45/29/84/394452984.db2.gz	GJJNBTSYAOZRQJ-UHFFFAOYSA-N	1	0	277.324	2.265	40	5		CEBBRO
C[N+](C)(C)C[C@H](O)COC12CC3CC(CC(C3)C1)C2	ZINC000027666081	280177726	/nfs/dbraw/zinc/17/77/26/280177726.db2.gz	RKDWJFYDWAGRCW-DQGBIZLVSA-N	1	0	268.421	2.039	40	5		CEBBRO
C[NH2+]CCOc1ccc2nc3ccccc3nc2c1	ZINC000085390707	179047595	/nfs/dbraw/zinc/04/75/95/179047595.db2.gz	ABHRISNNDWVBLW-UHFFFAOYSA-N	1	0	253.305	2.381	40	5		CEBBRO
CC1CC[NH+](C[C@H](O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000001470055	361206194	/nfs/dbraw/zinc/20/61/94/361206194.db2.gz	JSPNZOVCAIPLDT-AWEZNQCLSA-N	1	0	264.325	2.360	40	5		CEBBRO
C[N+](C)(C)C[C@@H](O)COC12CC3CC(CC(C3)C1)C2	ZINC000027666079	291447243	/nfs/dbraw/zinc/44/72/43/291447243.db2.gz	RKDWJFYDWAGRCW-IBHBGHMQSA-N	1	0	268.421	2.039	40	5		CEBBRO
C[NH+]1CCC(COc2cccc(F)c2[N+](=O)[O-])CC1	ZINC000067800657	175792403	/nfs/dbraw/zinc/79/24/03/175792403.db2.gz	FPBJZWUFERDSOG-UHFFFAOYSA-N	1	0	268.288	2.455	40	5		CEBBRO
O=[N+]([O-])c1ccc2nc(N3CC[NH2+]CC3)cc(Cl)c2c1	ZINC000013439731	275039026	/nfs/dbraw/zinc/03/90/26/275039026.db2.gz	HADJVDJPSUSVPZ-UHFFFAOYSA-N	1	0	292.726	2.206	40	5	in-vivo	CEBBRO
C[C@@H]1CCCC[N@@H+]1C[C@@H](O)COc1ccc([N+](=O)[O-])cc1	ZINC000033537685	361782336	/nfs/dbraw/zinc/78/23/36/361782336.db2.gz	MTSONNLVWAEXEA-TZMCWYRMSA-N	1	0	294.351	2.209	40	5		CEBBRO
O=[N+]([O-])c1cc(F)ccc1OCC1CC[NH2+]CC1	ZINC000051869630	362442186	/nfs/dbraw/zinc/44/21/86/362442186.db2.gz	CZFHDHZWYRGULX-UHFFFAOYSA-N	1	0	254.261	2.112	40	5		CEBBRO
Cc1cc(N(CCO)CCO)c2ccc3ccccc3c2[nH+]1	ZINC000001568977	361208691	/nfs/dbraw/zinc/20/86/91/361208691.db2.gz	UQAJUXAYDAHOGG-UHFFFAOYSA-N	1	0	296.370	2.487	40	5		CEBBRO