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]1[NH2+]CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C	ZINC000262787539	137053063	/nfs/dbraw/zinc/05/30/63/137053063.db2.gz	QUZCPDMLUMDKAE-ZJUUUORDSA-N	1	0	299.352	0.966	50	5		CCBARO
CC(C)([NH3+])CNS(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1	ZINC000225479295	352006157	/nfs/dbraw/zinc/00/61/57/352006157.db2.gz	RZOZBWYFJQJMAE-UHFFFAOYSA-N	1	0	291.304	0.750	50	5		CCBARO
[NH3+]CC(=O)N1CCC[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004544880	169981375	/nfs/dbraw/zinc/98/13/75/169981375.db2.gz	NCOCKEVUJUIWRX-LLVKDONJSA-N	1	0	292.295	0.483	50	5		CCBARO
C[NH+](C)C1(CNC(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CCCC1	ZINC000048694298	544434277	/nfs/dbraw/zinc/43/42/77/544434277.db2.gz	FQJBDAAEIBPSNA-NXEZZACHSA-N	1	0	255.318	0.642	50	5		CCBARO
CC[N@@H+]1CCCN(C(=O)Cn2cc([N+](=O)[O-])cn2)[C@H](C)C1	ZINC000585088124	839591465	/nfs/dbraw/zinc/59/14/65/839591465.db2.gz	LESOAFMXRIXXIE-LLVKDONJSA-N	1	0	295.343	0.734	50	5		CCBARO
C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC[C@@H]1[NH3+]	ZINC000094340832	349567029	/nfs/dbraw/zinc/56/70/29/349567029.db2.gz	KLWCCBQOPNMWFX-SKDRFNHKSA-N	1	0	299.352	0.953	50	5		CCBARO
Cn1cc([N+](=O)[O-])c(C(=O)N2CC[N@@H+]3CCC[C@H]3C2)n1	ZINC000000375876	347945704	/nfs/dbraw/zinc/94/57/04/347945704.db2.gz	SUUSJJYAZWOCJT-VIFPVBQESA-N	1	0	279.300	0.249	50	5		CCBARO
C[C@H]1C[C@H](C[NH3+])CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170054979	188668202	/nfs/dbraw/zinc/66/82/02/188668202.db2.gz	XNHYZLBNZRVVMN-VHSXEESVSA-N	1	0	299.352	0.953	50	5		CCBARO
C[C@@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@H](C)[N@H+]1C	ZINC000408169275	357952054	/nfs/dbraw/zinc/95/20/54/357952054.db2.gz	PNQRCTYEUCBHOQ-AOOOYVTPSA-N	1	0	281.316	0.342	50	5		CCBARO
CCn1cc([N+](=O)[O-])c(C(=O)NCC[NH+](C)C)n1	ZINC000012413836	388783592	/nfs/dbraw/zinc/78/35/92/388783592.db2.gz	FOFYKNGYDPMDMZ-UHFFFAOYSA-N	1	0	255.278	0.103	50	5		CCBARO
C[C@@H]1C[NH2+]CC[C@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000262756029	297109721	/nfs/dbraw/zinc/10/97/21/297109721.db2.gz	HYIWLTKMUADBMC-NXEZZACHSA-N	1	0	299.352	0.871	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1[C@H]2C[NH2+]C[C@H]21	ZINC000252412266	352513510	/nfs/dbraw/zinc/51/35/10/352513510.db2.gz	NUIQUJGJDLOOGT-VROVMSAKSA-N	1	0	283.309	0.091	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2CCC[NH2+]C2)cc1	ZINC000071397275	285138662	/nfs/dbraw/zinc/13/86/62/285138662.db2.gz	JGKUMQQVIGHHCP-VIFPVBQESA-N	1	0	285.325	0.625	50	5		CCBARO
C[NH+]1CCN(CCNC(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000010542926	388769048	/nfs/dbraw/zinc/76/90/48/388769048.db2.gz	GEGXGUCRMUOISR-UHFFFAOYSA-N	1	0	292.339	0.572	50	5		CCBARO
Cc1ccc(S(=O)(=O)NCC[NH3+])cc1[N+](=O)[O-]	ZINC000021805139	171327239	/nfs/dbraw/zinc/32/72/39/171327239.db2.gz	RCKLXZSHNWEYGO-UHFFFAOYSA-N	1	0	259.287	0.140	50	5		CCBARO
O=[N+]([O-])c1cnccc1N1C[C@@H](O)[C@@H]([NH+]2CCCC2)C1	ZINC000071922360	176300830	/nfs/dbraw/zinc/30/08/30/176300830.db2.gz	MJJZMGCKJVDONT-QWHCGFSZSA-N	1	0	278.312	0.635	50	5		CCBARO
C[NH2+][C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000053202832	348522386	/nfs/dbraw/zinc/52/23/86/348522386.db2.gz	NJEMHFQIMFKONO-SNVBAGLBSA-N	1	0	299.352	0.967	50	5		CCBARO
Cc1cc(S(=O)(=O)NCCC[NH3+])ccc1[N+](=O)[O-]	ZINC000225477722	189753495	/nfs/dbraw/zinc/75/34/95/189753495.db2.gz	DWOQHMUZSLCJEW-UHFFFAOYSA-N	1	0	273.314	0.530	50	5		CCBARO
CCOC(=O)[C@@]1(C)[C@H]([N+](C)(C)C)C(C)(C)S1(=O)=O	ZINC000071785393	184577226	/nfs/dbraw/zinc/57/72/26/184577226.db2.gz	YOAMWLFECQBFCU-BXKDBHETSA-N	1	0	278.394	0.590	50	5		CCBARO
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NCC[NH+](C)C	ZINC000010327862	388768032	/nfs/dbraw/zinc/76/80/32/388768032.db2.gz	LHXUQJQXUHMSEM-UHFFFAOYSA-N	1	0	294.311	0.520	50	5		CCBARO
C[NH+](C)CC(C)(C)NC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000408520822	389373160	/nfs/dbraw/zinc/37/31/60/389373160.db2.gz	YZJNKACOWGEUAK-UHFFFAOYSA-N	1	0	269.305	0.248	50	5		CCBARO
C[N+](C)(C)C[C@@H](O)CSc1nnnn1-c1ccccc1	ZINC000004831608	170025695	/nfs/dbraw/zinc/02/56/95/170025695.db2.gz	QWACPSRUKIHJJQ-GFCCVEGCSA-N	1	0	294.404	0.822	50	5		CCBARO
C[C@@H]1C[NH2+]C[C@@H](C)N1S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000069133576	638298834	/nfs/dbraw/zinc/29/88/34/638298834.db2.gz	LXDGUIJPAWCJTM-NXEZZACHSA-N	1	0	299.352	0.966	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2C[NH2+]3)cc1	ZINC000601345779	362236762	/nfs/dbraw/zinc/23/67/62/362236762.db2.gz	GRVGILRUPYCIMW-WPRPVWTQSA-N	1	0	283.309	0.330	50	5		CCBARO
CN(C)c1ccc([N+](=O)[O-])cc1C(=O)NCC[NH+](C)C	ZINC000120325852	349980474	/nfs/dbraw/zinc/98/04/74/349980474.db2.gz	ZUDZIRZCXLGWEQ-UHFFFAOYSA-N	1	0	280.328	0.952	50	5		CCBARO
C[NH2+][C@@H]1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000053202830	348522357	/nfs/dbraw/zinc/52/23/57/348522357.db2.gz	IBAWSZVLTBJPDN-SNVBAGLBSA-N	1	0	299.352	0.967	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@@H]1CCC[NH2+]1	ZINC000053254439	348524036	/nfs/dbraw/zinc/52/40/36/348524036.db2.gz	KXQKWDLWJHHDOM-VIFPVBQESA-N	1	0	285.325	0.625	50	5		CCBARO
[NH3+][C@@H]1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000019874305	388794572	/nfs/dbraw/zinc/79/45/72/388794572.db2.gz	HPDQDPOKFQFIBA-SECBINFHSA-N	1	0	285.325	0.707	50	5		CCBARO
O=C(C[NH2+]C[C@@H](O)c1ccc([N+](=O)[O-])cc1)NC1CC1	ZINC000006602023	170218340	/nfs/dbraw/zinc/21/83/40/170218340.db2.gz	OEMNSYMPLIFLJY-GFCCVEGCSA-N	1	0	279.296	0.496	50	5		CCBARO
CCS(=O)(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000015443631	280031345	/nfs/dbraw/zinc/03/13/45/280031345.db2.gz	HVFQLLOLGPDWPX-UHFFFAOYSA-N	1	0	299.352	0.798	50	5		CCBARO
CN(C1C[NH2+]C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000090290039	624485715	/nfs/dbraw/zinc/48/57/15/624485715.db2.gz	JKGRYHXRFAZSFD-UHFFFAOYSA-N	1	0	271.298	0.187	50	5		CCBARO
C[NH+](C)C1CC(NC(=O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC000585080853	839579786	/nfs/dbraw/zinc/57/97/86/839579786.db2.gz	LMIVBXVXCJLVHP-UHFFFAOYSA-N	1	0	267.289	0.000	50	5		CCBARO
CC[N@@H+]1CCC[C@H]1CNc1ncnc(N)c1[N+](=O)[O-]	ZINC000003912725	347987705	/nfs/dbraw/zinc/98/77/05/347987705.db2.gz	XESXXENZNNWCNV-QMMMGPOBSA-N	1	0	266.305	0.863	50	5		CCBARO
CCC[NH+]1CCN(Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000014192824	348033637	/nfs/dbraw/zinc/03/36/37/348033637.db2.gz	LJOSVKNYUFCTGK-UHFFFAOYSA-N	1	0	253.306	0.776	50	5		CCBARO
CCOC(=O)[C@@H]1[C@@H]([N+](C)(C)C)C(C)(C)S1(=O)=O	ZINC000071785400	348911235	/nfs/dbraw/zinc/91/12/35/348911235.db2.gz	CGPVBRCEVBVLIL-DTWKUNHWSA-N	1	0	264.367	0.200	50	5		CCBARO
[NH3+][C@H]1C[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000170091488	350841974	/nfs/dbraw/zinc/84/19/74/350841974.db2.gz	RRWGRWAISAGVNK-OCAPTIKFSA-N	1	0	271.298	0.363	50	5		CCBARO
C[NH+](C)C1(CNC(=O)[C@H]2C[C@H]2[N+](=O)[O-])CCCC1	ZINC000048694300	544434270	/nfs/dbraw/zinc/43/42/70/544434270.db2.gz	FQJBDAAEIBPSNA-VHSXEESVSA-N	1	0	255.318	0.642	50	5		CCBARO
C[C@@H]1C[NH2+]C[C@H](C)N1S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000069133574	624690602	/nfs/dbraw/zinc/69/06/02/624690602.db2.gz	LXDGUIJPAWCJTM-AOOOYVTPSA-N	1	0	299.352	0.966	50	5		CCBARO
Cn1cc([N+](=O)[O-])c(C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)n1	ZINC000000375877	347945944	/nfs/dbraw/zinc/94/59/44/347945944.db2.gz	SUUSJJYAZWOCJT-SECBINFHSA-N	1	0	279.300	0.249	50	5		CCBARO
CC1CC[NH+](CCNC(=O)Cn2ccc([N+](=O)[O-])n2)CC1	ZINC000048303795	388888797	/nfs/dbraw/zinc/88/87/97/388888797.db2.gz	JJCGLOTZYFKTJV-UHFFFAOYSA-N	1	0	295.343	0.639	50	5		CCBARO
C[C@@H]1[C@H]([NH+](C)C)CCN1C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000408518499	389372586	/nfs/dbraw/zinc/37/25/86/389372586.db2.gz	KWPJKTSUZCTBTJ-MWLCHTKSSA-N	1	0	281.316	0.342	50	5		CCBARO
C[C@H](CC[NH3+])NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000310768997	279262391	/nfs/dbraw/zinc/26/23/91/279262391.db2.gz	OQOIHLNJOLRPML-MRVPVSSYSA-N	1	0	273.314	0.610	50	5		CCBARO
CCN([C@@H]1CC[NH2+]C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000071312726	638552927	/nfs/dbraw/zinc/55/29/27/638552927.db2.gz	FPWADPTWXUKNQR-SNVBAGLBSA-N	1	0	299.352	0.967	50	5		CCBARO
[NH3+]CCNS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000097229257	349635700	/nfs/dbraw/zinc/63/57/00/349635700.db2.gz	MGLJVQSPPVGLKF-UHFFFAOYSA-N	1	0	279.705	0.485	50	5		CCBARO
CC[NH+](CC)CCNc1ncnc(N)c1[N+](=O)[O-]	ZINC000003912508	347987680	/nfs/dbraw/zinc/98/76/80/347987680.db2.gz	LJPULWDQGQAKHF-UHFFFAOYSA-N	1	0	254.294	0.721	50	5		CCBARO
O=[N+]([O-])c1ccc(NCC[NH2+]CCO)c([N+](=O)[O-])c1	ZINC000004045571	347988385	/nfs/dbraw/zinc/98/83/85/347988385.db2.gz	ARLKHAFSLBKHMB-UHFFFAOYSA-N	1	0	270.245	0.497	50	5		CCBARO
NC(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000004755346	295182179	/nfs/dbraw/zinc/18/21/79/295182179.db2.gz	RBCKMJVVNSKJSK-UHFFFAOYSA-N	1	0	250.258	0.103	50	5		CCBARO
CCN([C@@H]1CC[NH2+]C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000071312728	638552621	/nfs/dbraw/zinc/55/26/21/638552621.db2.gz	YXYPKEXBVJMYOF-LLVKDONJSA-N	1	0	299.352	0.967	50	5		CCBARO
Cn1ncc([N+](=O)[O-])c1C(=O)N1CC[N@@H+]2CCC[C@H]2C1	ZINC000002767558	347971691	/nfs/dbraw/zinc/97/16/91/347971691.db2.gz	JSGCLEOWYMHNLJ-VIFPVBQESA-N	1	0	279.300	0.249	50	5		CCBARO
C[NH+]1CCN(CCNC(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000013672206	348029001	/nfs/dbraw/zinc/02/90/01/348029001.db2.gz	YYDYVOPPDAXYGQ-UHFFFAOYSA-N	1	0	292.339	0.572	50	5		CCBARO
[NH3+]C[C@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000050246596	348472160	/nfs/dbraw/zinc/47/21/60/348472160.db2.gz	WJMXAMGEIITLJR-SECBINFHSA-N	1	0	285.325	0.564	50	5		CCBARO
C[C@@H]([NH3+])[C@@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000132293408	350302870	/nfs/dbraw/zinc/30/28/70/350302870.db2.gz	CAMFJKQJGYRDAN-NXEZZACHSA-N	1	0	299.352	0.953	50	5		CCBARO
COc1c2c(cc3c1[C@H](NC(N)=O)[N+](C)(C)CC3)OCO2	ZINC000000488689	388753486	/nfs/dbraw/zinc/75/34/86/388753486.db2.gz	XFRBCAWYUOHYEP-CYBMUJFWSA-O	1	0	294.331	0.723	50	5	biogenic	CCBARO
O=C(Nc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H](O)C[NH2+]1	ZINC000035231996	172071476	/nfs/dbraw/zinc/07/14/76/172071476.db2.gz	IZEBIZBBOZJDHO-ZJUUUORDSA-N	1	0	251.242	0.256	50	5		CCBARO
C[N+](C)(C)C[C@H](O)CSc1nnnn1-c1ccccc1	ZINC000000402524	347946863	/nfs/dbraw/zinc/94/68/63/347946863.db2.gz	QWACPSRUKIHJJQ-LBPRGKRZSA-N	1	0	294.404	0.822	50	5		CCBARO
C[C@H](O)C[NH2+]CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000004046671	347989326	/nfs/dbraw/zinc/98/93/26/347989326.db2.gz	ULPHZEOVTROAPS-QMMMGPOBSA-N	1	0	284.272	0.885	50	5		CCBARO
C[NH+]1CCN(c2ccc([N+](=O)[O-])c(NCCO)c2)CC1	ZINC000004561449	347997762	/nfs/dbraw/zinc/99/77/62/347997762.db2.gz	NMIMQJLVTFIHRX-UHFFFAOYSA-N	1	0	280.328	0.751	50	5		CCBARO
CS(=O)(=O)c1cc(N2CC[NH2+]CC2)ccc1[N+](=O)[O-]	ZINC000042684439	348288652	/nfs/dbraw/zinc/28/86/52/348288652.db2.gz	FHEOTKKERXQVSW-UHFFFAOYSA-N	1	0	285.325	0.408	50	5		CCBARO
Cn1cnc([N+](=O)[O-])c1NCC(C)(C)N1CC[NH+](C)CC1	ZINC000024203244	388807846	/nfs/dbraw/zinc/80/78/46/388807846.db2.gz	BGDRTWIHRYBOMS-UHFFFAOYSA-N	1	0	296.375	0.766	50	5		CCBARO
C[C@@H]1[C@@H]([NH+](C)C)CCN1C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000408518498	389373175	/nfs/dbraw/zinc/37/31/75/389373175.db2.gz	KWPJKTSUZCTBTJ-KOLCDFICSA-N	1	0	281.316	0.342	50	5		CCBARO
[NH3+]C[C@@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000050246597	175512671	/nfs/dbraw/zinc/51/26/71/175512671.db2.gz	WJMXAMGEIITLJR-VIFPVBQESA-N	1	0	285.325	0.564	50	5		CCBARO
CCN([C@H]1CC[NH2+]C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000071312729	638551900	/nfs/dbraw/zinc/55/19/00/638551900.db2.gz	YXYPKEXBVJMYOF-NSHDSACASA-N	1	0	299.352	0.967	50	5		CCBARO
C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)C[NH2+]1	ZINC000086468464	136794822	/nfs/dbraw/zinc/79/48/22/136794822.db2.gz	BHSAAKDZSMOFQQ-UWVGGRQHSA-N	1	0	299.352	0.966	50	5		CCBARO
CC[N@@H+]1CCC[C@@H]1CNc1ncnc(N)c1[N+](=O)[O-]	ZINC000003912724	347987073	/nfs/dbraw/zinc/98/70/73/347987073.db2.gz	XESXXENZNNWCNV-MRVPVSSYSA-N	1	0	266.305	0.863	50	5		CCBARO
O=[N+]([O-])c1cccnc1N1CCC[N@@H+](CCO)CC1	ZINC000069570805	285165340	/nfs/dbraw/zinc/16/53/40/285165340.db2.gz	HPARJMMRMFZGKA-UHFFFAOYSA-N	1	0	266.301	0.494	50	5		CCBARO
[NH3+]CC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000036296701	388843245	/nfs/dbraw/zinc/84/32/45/388843245.db2.gz	QHGGSHQBBPKQIP-UHFFFAOYSA-N	1	0	299.352	0.954	50	5		CCBARO
[NH3+]C1(CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCC1	ZINC000170075093	389455348	/nfs/dbraw/zinc/45/53/48/389455348.db2.gz	PUQQVNFNSPXFJD-UHFFFAOYSA-N	1	0	285.325	0.755	50	5		CCBARO
C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC[C@H]1[NH3+]	ZINC000251734343	131130302	/nfs/dbraw/zinc/13/03/02/131130302.db2.gz	KLWCCBQOPNMWFX-BXKDBHETSA-N	1	0	299.352	0.953	50	5		CCBARO
O=[N+]([O-])c1ccccc1NCC[NH2+][C@H]1CCS(=O)(=O)C1	ZINC000069652786	348856418	/nfs/dbraw/zinc/85/64/18/348856418.db2.gz	DQUXYZZUCOXGJK-JTQLQIEISA-N	1	0	299.352	0.783	50	5		CCBARO
C[NH2+][C@@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000129010491	187405185	/nfs/dbraw/zinc/40/51/85/187405185.db2.gz	XKECTWOQBVELGW-SECBINFHSA-N	1	0	285.325	0.577	50	5		CCBARO
C[C@@H](C[NH3+])CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170615007	278245222	/nfs/dbraw/zinc/24/52/22/278245222.db2.gz	VLCLTHCBICLTDJ-QMMMGPOBSA-N	1	0	273.314	0.468	50	5		CCBARO
CC[N@@H+]1CCCN(C(=O)Cn2cc([N+](=O)[O-])cn2)[C@@H](C)C1	ZINC000585088125	839592113	/nfs/dbraw/zinc/59/21/13/839592113.db2.gz	LESOAFMXRIXXIE-NSHDSACASA-N	1	0	295.343	0.734	50	5		CCBARO
Cc1nn(C)c(C(=O)NCC[NH2+]C(C)(C)C)c1[N+](=O)[O-]	ZINC000096495414	230383852	/nfs/dbraw/zinc/38/38/52/230383852.db2.gz	QZJSVKLULVUNGD-UHFFFAOYSA-N	1	0	283.332	0.755	50	5		CCBARO
Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NCCC[NH3+]	ZINC000095972577	185049257	/nfs/dbraw/zinc/04/92/57/185049257.db2.gz	NKHDDXCPUZPXKI-UHFFFAOYSA-N	1	0	287.341	0.839	50	5		CCBARO
O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NCCO	ZINC000004046656	347989236	/nfs/dbraw/zinc/98/92/36/347989236.db2.gz	UXSLLBHVLVVURZ-UHFFFAOYSA-N	1	0	266.301	0.409	50	5		CCBARO
C[NH2+][C@H]1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000053202831	348522483	/nfs/dbraw/zinc/52/24/83/348522483.db2.gz	IBAWSZVLTBJPDN-JTQLQIEISA-N	1	0	299.352	0.967	50	5		CCBARO
C[NH2+]CCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000070303914	348883706	/nfs/dbraw/zinc/88/37/06/348883706.db2.gz	BONLDXOCBXOPDD-UHFFFAOYSA-N	1	0	273.314	0.435	50	5		CCBARO
O=[N+]([O-])c1cnccc1N1C[C@@H]([NH+]2CCCC2)[C@@H](O)C1	ZINC000241368024	285188555	/nfs/dbraw/zinc/18/85/55/285188555.db2.gz	MJJZMGCKJVDONT-OLZOCXBDSA-N	1	0	278.312	0.635	50	5		CCBARO
C[C@H]1CN(c2ccc([N+](=O)[O-])cc2S(C)(=O)=O)CC[NH2+]1	ZINC000015443153	388788928	/nfs/dbraw/zinc/78/89/28/388788928.db2.gz	FSLXLICOGROISX-VIFPVBQESA-N	1	0	299.352	0.796	50	5		CCBARO
C[C@H]1CCCC[N@@H+]1CCNC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000046857460	388876821	/nfs/dbraw/zinc/87/68/21/388876821.db2.gz	SFGPUTPPDYICTC-NSHDSACASA-N	1	0	295.343	0.782	50	5		CCBARO
[NH3+][C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000050241913	388925086	/nfs/dbraw/zinc/92/50/86/388925086.db2.gz	ZDRSNFHPZUULMP-MRVPVSSYSA-N	1	0	271.298	0.317	50	5		CCBARO
[NH3+]C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CC1	ZINC000087384353	389010153	/nfs/dbraw/zinc/01/01/53/389010153.db2.gz	CCUQRIVBPNHTJT-NSHDSACASA-N	1	0	285.325	0.610	50	5		CCBARO
[NH3+][C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CC1	ZINC000129269930	389185678	/nfs/dbraw/zinc/18/56/78/389185678.db2.gz	MHDVCTLROJBZDH-NSHDSACASA-N	1	0	285.325	0.610	50	5		CCBARO
O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000008418168	275036632	/nfs/dbraw/zinc/03/66/32/275036632.db2.gz	NHIZXWJIYCQIRS-UHFFFAOYSA-N	1	0	252.230	0.913	50	5		CCBARO
Cc1ccc([N+](=O)[O-])c(S(=O)(=O)NCC[NH3+])c1C	ZINC000195544464	281015918	/nfs/dbraw/zinc/01/59/18/281015918.db2.gz	WDUOIXQWRBLJAQ-UHFFFAOYSA-N	1	0	273.314	0.449	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2CC[NH2+]C2)cc1	ZINC000133765750	647650899	/nfs/dbraw/zinc/65/08/99/647650899.db2.gz	WEYMZFRQUBCBJB-VIFPVBQESA-N	1	0	285.325	0.483	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@@H]1CC[NH2+]C1	ZINC000133766410	647651288	/nfs/dbraw/zinc/65/12/88/647651288.db2.gz	JXMKARBFYHJPAR-SECBINFHSA-N	1	0	285.325	0.483	50	5		CCBARO
O=[N+]([O-])c1cnn(C[C@H](O)C[N@@H+]2CC[C@]3(CCOC3)C2)c1	ZINC000089764477	349407105	/nfs/dbraw/zinc/40/71/05/349407105.db2.gz	UVCYJXXBOPLCRN-OLZOCXBDSA-N	1	0	296.327	0.265	50	5		CCBARO
C[NH+]1CCN(c2ccc([N+](=O)[O-])c3nonc32)CC1	ZINC000004625735	273900087	/nfs/dbraw/zinc/90/00/87/273900087.db2.gz	NKLHPLDRPGAXTQ-UHFFFAOYSA-N	1	0	263.257	0.883	50	5		CCBARO
C[C@@H](C[NH3+])NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000111303469	278250635	/nfs/dbraw/zinc/25/06/35/278250635.db2.gz	SYOCCYWFRADXFP-ZETCQYMHSA-N	1	0	259.287	0.220	50	5		CCBARO
O=[N+]([O-])c1cnn(C[C@@H](O)C[N@@H+]2CC[C@]3(CCOC3)C2)c1	ZINC000089764478	349406852	/nfs/dbraw/zinc/40/68/52/349406852.db2.gz	UVCYJXXBOPLCRN-STQMWFEESA-N	1	0	296.327	0.265	50	5		CCBARO
NC(=O)C1(O)CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000241588514	352306161	/nfs/dbraw/zinc/30/61/61/352306161.db2.gz	PDUBWYBGGPEEIT-UHFFFAOYSA-N	1	0	279.296	0.407	50	5		CCBARO
C[C@@H]1[NH2+]CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@H]1C	ZINC000262799815	389295126	/nfs/dbraw/zinc/29/51/26/389295126.db2.gz	VGFWPDPMSLBQPH-UWVGGRQHSA-N	1	0	299.352	0.966	50	5		CCBARO
CC[N@@H+]1CC[C@H](NC(=O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC000424054483	527847328	/nfs/dbraw/zinc/84/73/28/527847328.db2.gz	ACMQUASLFJICQH-VIFPVBQESA-N	1	0	267.289	0.002	50	5		CCBARO
O=[N+]([O-])c1ccc(CN2CC[NH+](CCO)CC2)cc1	ZINC000095626626	185015950	/nfs/dbraw/zinc/01/59/50/185015950.db2.gz	JEJMPSCCDHCPIT-UHFFFAOYSA-N	1	0	265.313	0.705	50	5		CCBARO
CC(C)[NH+]1CCC(NC(=O)c2nn(C)cc2[N+](=O)[O-])CC1	ZINC000002782082	347972820	/nfs/dbraw/zinc/97/28/20/347972820.db2.gz	GSRDEYKJSBNKJC-UHFFFAOYSA-N	1	0	295.343	0.931	50	5		CCBARO
Cc1ccc(OCCOCCNCC[NH3+])c([N+](=O)[O-])c1	ZINC000003000466	347975908	/nfs/dbraw/zinc/97/59/08/347975908.db2.gz	SYANNMBDECEBDN-UHFFFAOYSA-N	1	0	283.328	0.847	50	5		CCBARO
O=[N+]([O-])c1ccc(N2CC[NH+](CCCCO)CC2)nc1	ZINC000071796151	348911169	/nfs/dbraw/zinc/91/11/69/348911169.db2.gz	GKFMBBKAYFIBDY-UHFFFAOYSA-N	1	0	280.328	0.884	50	5		CCBARO
CN([C@@H]1CC[NH2+]C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000071310259	176117279	/nfs/dbraw/zinc/11/72/79/176117279.db2.gz	JAHDNLRSRKVVNC-SNVBAGLBSA-N	1	0	285.325	0.577	50	5		CCBARO
O=C(CCc1cccc([N+](=O)[O-])c1)N1CC[NH2+]CC1	ZINC000071595246	176218245	/nfs/dbraw/zinc/21/82/45/176218245.db2.gz	FQQQYBROEXWWNM-UHFFFAOYSA-N	1	0	263.297	0.959	50	5		CCBARO
C[C@@H](C[NH3+])CNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000447241611	278245402	/nfs/dbraw/zinc/24/54/02/278245402.db2.gz	BHLLQOUAQSYWCY-QMMMGPOBSA-N	1	0	273.314	0.468	50	5		CCBARO
C[C@H]1C[NH2+]CC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000262756096	278453869	/nfs/dbraw/zinc/45/38/69/278453869.db2.gz	IATGDDFSEMBADV-JOYOIKCWSA-N	1	0	299.352	0.871	50	5		CCBARO
C[NH+](C)[C@@H]1CCCC[C@@H]1NC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000584906810	839518438	/nfs/dbraw/zinc/51/84/38/839518438.db2.gz	IOFBFUUSCIPFOF-NWDGAFQWSA-N	1	0	295.343	0.780	50	5		CCBARO
C[C@@H]1CN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)[C@@H](C)C[N@@H+]1C	ZINC000095454188	349612924	/nfs/dbraw/zinc/61/29/24/349612924.db2.gz	NNXMTZCRMBVIHR-MDZLAQPJSA-N	1	0	297.359	0.177	50	5		CCBARO
O=[N+]([O-])c1nccn1C[C@@H](O)C[NH+]1CCCCC1	ZINC000001571940	347957264	/nfs/dbraw/zinc/95/72/64/347957264.db2.gz	WVWOOAYQYLJEFD-JTQLQIEISA-N	1	0	254.290	0.638	50	5	investigational	CCBARO
CC(C)[C@@H]([NH3+])CNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000070447333	348889704	/nfs/dbraw/zinc/88/97/04/348889704.db2.gz	VXNPGLVGTCRCJN-VIFPVBQESA-N	1	0	287.341	0.856	50	5		CCBARO
C[C@@H]1C[C@H](C[NH3+])CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170054977	389455321	/nfs/dbraw/zinc/45/53/21/389455321.db2.gz	XNHYZLBNZRVVMN-NXEZZACHSA-N	1	0	299.352	0.953	50	5		CCBARO
C[C@H]1C[NH2+]C[C@H](C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000069133754	638299080	/nfs/dbraw/zinc/29/90/80/638299080.db2.gz	IXHMEKMZLXMKTI-UWVGGRQHSA-N	1	0	299.352	0.966	50	5		CCBARO
Cc1ccnc(N2CC[NH2+][C@H](CO)C2)c1[N+](=O)[O-]	ZINC000952993424	649614234	/nfs/dbraw/zinc/61/42/34/649614234.db2.gz	HBSNOHWZSKMEDY-VIFPVBQESA-N	1	0	252.274	0.069	50	5		CCBARO
CC[N@H+]1C[C@@H](C)N(C(=O)Cn2cc([N+](=O)[O-])cn2)[C@@H](C)C1	ZINC000344435075	137193895	/nfs/dbraw/zinc/19/38/95/137193895.db2.gz	VILAXJPNCDVULI-PHIMTYICSA-N	1	0	295.343	0.732	50	5		CCBARO
[NH3+][C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000019874309	348072864	/nfs/dbraw/zinc/07/28/64/348072864.db2.gz	NKOHCGGKABZBJJ-SECBINFHSA-N	1	0	285.325	0.707	50	5		CCBARO
NC(=O)[C@H]1CC[N@H+](CCc2ccc([N+](=O)[O-])cc2)C1	ZINC000052961798	348517953	/nfs/dbraw/zinc/51/79/53/348517953.db2.gz	YLKNFEDHNLDTNU-NSHDSACASA-N	1	0	263.297	0.945	50	5		CCBARO
CC(C)(C[NH3+])NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000063020560	275548142	/nfs/dbraw/zinc/54/81/42/275548142.db2.gz	GSFRQRQHLBYIFK-UHFFFAOYSA-N	1	0	273.314	0.610	50	5		CCBARO
C[C@H]1C[NH2+]CC[C@@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000262756031	300324935	/nfs/dbraw/zinc/32/49/35/300324935.db2.gz	HYIWLTKMUADBMC-UWVGGRQHSA-N	1	0	299.352	0.871	50	5		CCBARO
C[C@H]1C[NH2+]C[C@H](C)N1S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000069133575	638298484	/nfs/dbraw/zinc/29/84/84/638298484.db2.gz	LXDGUIJPAWCJTM-UWVGGRQHSA-N	1	0	299.352	0.966	50	5		CCBARO
CC[NH+]1C[C@@H](C)N(C(=O)Cn2cc([N+](=O)[O-])cn2)[C@H](C)C1	ZINC000344435074	137194062	/nfs/dbraw/zinc/19/40/62/137194062.db2.gz	VILAXJPNCDVULI-GHMZBOCLSA-N	1	0	295.343	0.732	50	5		CCBARO
Cc1c([N+](=O)[O-])cnn1CCC(=O)NCCC[NH+](C)C	ZINC000002805073	347972659	/nfs/dbraw/zinc/97/26/59/347972659.db2.gz	BFBZMMXOSWNPFS-UHFFFAOYSA-N	1	0	283.332	0.558	50	5		CCBARO
C[NH+]1CCN(c2ccc([N+](=O)[O-])c(C(N)=O)c2)CC1	ZINC000004050912	347989506	/nfs/dbraw/zinc/98/95/06/347989506.db2.gz	XTROLHWTEZZQFT-UHFFFAOYSA-N	1	0	264.285	0.446	50	5		CCBARO
O=C(CC[NH+](CCO)CCO)c1ccc([N+](=O)[O-])cc1	ZINC000025503912	348090323	/nfs/dbraw/zinc/09/03/23/348090323.db2.gz	WTSZIJQJJOVGMZ-UHFFFAOYSA-N	1	0	282.296	0.454	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1CC[NH2+]C1	ZINC000052093318	348504233	/nfs/dbraw/zinc/50/42/33/348504233.db2.gz	XTRZZBUDMXMVCC-QMMMGPOBSA-N	1	0	271.298	0.235	50	5		CCBARO
Cc1cc(S(=O)(=O)NCC[NH3+])ccc1[N+](=O)[O-]	ZINC000225477566	352006605	/nfs/dbraw/zinc/00/66/05/352006605.db2.gz	BQCDMLVBWALUBH-UHFFFAOYSA-N	1	0	259.287	0.140	50	5		CCBARO
C[N@@H+]1CCCN(c2ccc(C(N)=O)cc2[N+](=O)[O-])CC1	ZINC000005930081	388764114	/nfs/dbraw/zinc/76/41/14/388764114.db2.gz	LFKHWJQLORRDOM-UHFFFAOYSA-N	1	0	278.312	0.836	50	5		CCBARO
[NH3+]CCNS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-]	ZINC000097229239	349636070	/nfs/dbraw/zinc/63/60/70/349636070.db2.gz	ZFOZNUCOLLMJGJ-UHFFFAOYSA-N	1	0	279.705	0.485	50	5		CCBARO
NC(=O)C1CC[NH+](C[C@H](O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000000119242	347940090	/nfs/dbraw/zinc/94/00/90/347940090.db2.gz	QLKCZTUNPZZKJD-ZDUSSCGKSA-N	1	0	293.323	0.826	50	5		CCBARO
C[C@@H]1CCCC[N@@H+]1CCNC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000046857458	296311858	/nfs/dbraw/zinc/31/18/58/296311858.db2.gz	SFGPUTPPDYICTC-LLVKDONJSA-N	1	0	295.343	0.782	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N[C@@H]2CCC[NH2+]C2)cc1	ZINC000071397274	285138763	/nfs/dbraw/zinc/13/87/63/285138763.db2.gz	JGKUMQQVIGHHCP-SECBINFHSA-N	1	0	285.325	0.625	50	5		CCBARO
[NH3+]C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CC1	ZINC000087384354	389010131	/nfs/dbraw/zinc/01/01/31/389010131.db2.gz	CCUQRIVBPNHTJT-LLVKDONJSA-N	1	0	285.325	0.610	50	5		CCBARO
C[NH2+][C@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000129010686	389180793	/nfs/dbraw/zinc/18/07/93/389180793.db2.gz	XKECTWOQBVELGW-VIFPVBQESA-N	1	0	285.325	0.577	50	5		CCBARO
C[C@H](C[NH3+])CNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000447241610	389948527	/nfs/dbraw/zinc/94/85/27/389948527.db2.gz	BHLLQOUAQSYWCY-MRVPVSSYSA-N	1	0	273.314	0.468	50	5		CCBARO
C[C@H](Nc1ncccc1[N+](=O)[O-])C(=O)NCC[NH+](C)C	ZINC000585092404	839595204	/nfs/dbraw/zinc/59/52/04/839595204.db2.gz	VBWRSDYBRCYQDT-VIFPVBQESA-N	1	0	281.316	0.468	50	5		CCBARO
NC(=O)C1CC[NH+](C[C@@H](O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000000119240	347939599	/nfs/dbraw/zinc/93/95/99/347939599.db2.gz	QLKCZTUNPZZKJD-CYBMUJFWSA-N	1	0	293.323	0.826	50	5		CCBARO
CCn1cc([N+](=O)[O-])cc1C(=O)NCCC(N)=[NH2+]	ZINC000075249365	349030191	/nfs/dbraw/zinc/03/01/91/349030191.db2.gz	SJGHVTXMRGBYME-UHFFFAOYSA-N	1	0	253.262	0.472	50	5		CCBARO
O=[N+]([O-])c1cnn(C[C@H](O)C[N@@H+]2CC[C@@]3(CCOC3)C2)c1	ZINC000107515916	186177279	/nfs/dbraw/zinc/17/72/79/186177279.db2.gz	UVCYJXXBOPLCRN-CHWSQXEVSA-N	1	0	296.327	0.265	50	5		CCBARO
[NH3+]C[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000131728416	187584369	/nfs/dbraw/zinc/58/43/69/187584369.db2.gz	MRKYKSZVCFYHKD-JTQLQIEISA-N	1	0	285.325	0.707	50	5		CCBARO
Nc1nc(NCCC[NH3+])nc(N2CCCCC2)c1[N+](=O)[O-]	ZINC000005156188	283433661	/nfs/dbraw/zinc/43/36/61/283433661.db2.gz	CPKDKGSOROHOIU-UHFFFAOYSA-N	1	0	295.347	0.718	50	5		CCBARO
C[C@@H]([NH3+])CNS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000009426202	170376434	/nfs/dbraw/zinc/37/64/34/170376434.db2.gz	ANJRCTXHWLNLRC-SSDOTTSWSA-N	1	0	259.287	0.220	50	5		CCBARO
C[C@@H]1C[NH2+][C@@H](C)CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000086468463	288328763	/nfs/dbraw/zinc/32/87/63/288328763.db2.gz	BHSAAKDZSMOFQQ-VHSXEESVSA-N	1	0	299.352	0.966	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1CC[NH2+]C1	ZINC000052093317	348504248	/nfs/dbraw/zinc/50/42/48/348504248.db2.gz	XTRZZBUDMXMVCC-MRVPVSSYSA-N	1	0	271.298	0.235	50	5		CCBARO
CN(CC[NH3+])S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000054417818	348555847	/nfs/dbraw/zinc/55/58/47/348555847.db2.gz	CCWXTBPMQOMVNE-UHFFFAOYSA-N	1	0	259.287	0.174	50	5		CCBARO
Cn1ncc([N+](=O)[O-])c1C(=O)N1CC[N@@H+]2CCC[C@@H]2C1	ZINC000002767559	347971438	/nfs/dbraw/zinc/97/14/38/347971438.db2.gz	JSGCLEOWYMHNLJ-SECBINFHSA-N	1	0	279.300	0.249	50	5		CCBARO
O=C(CCn1cc([N+](=O)[O-])cn1)N1CC[N@@H+]2CCC[C@@H]2C1	ZINC000002770902	347972159	/nfs/dbraw/zinc/97/21/59/347972159.db2.gz	VHEKAJLLKYVFBE-LLVKDONJSA-N	1	0	293.327	0.488	50	5		CCBARO
Cc1nn(C)c(C(=O)NC2CC[NH+](C)CC2)c1[N+](=O)[O-]	ZINC000002781124	347972783	/nfs/dbraw/zinc/97/27/83/347972783.db2.gz	MKSHSYCQKFXLCA-UHFFFAOYSA-N	1	0	281.316	0.461	50	5		CCBARO
CCC[NH2+]CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000054266466	348547286	/nfs/dbraw/zinc/54/72/86/348547286.db2.gz	RYIAMKHCGCEKNI-UHFFFAOYSA-N	1	0	287.341	0.873	50	5		CCBARO
CN1C=C(C(=O)NCC[N+](C)(C)C)C=C/C1=C\N=O	ZINC000137645045	350437453	/nfs/dbraw/zinc/43/74/53/350437453.db2.gz	KXIKACZTXVJNGZ-FMIVXFBMSA-O	1	0	265.337	0.802	50	5		CCBARO
C[C@H]1[NH2+]CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H]1C	ZINC000262799813	352590726	/nfs/dbraw/zinc/59/07/26/352590726.db2.gz	VGFWPDPMSLBQPH-NXEZZACHSA-N	1	0	299.352	0.966	50	5		CCBARO
[NH3+]C[C@H](O)CNc1ccc([N+](=O)[O-])c2cccnc12	ZINC000004046654	184530548	/nfs/dbraw/zinc/53/05/48/184530548.db2.gz	MBZPCTWLFNYBND-QMMMGPOBSA-N	1	0	262.269	0.875	50	5	in-vivo	CCBARO
Cc1ccnc(N2CCC([NH2+]CCO)CC2)c1[N+](=O)[O-]	ZINC000095446171	389042800	/nfs/dbraw/zinc/04/28/00/389042800.db2.gz	JGOHWRIZQXMPOE-UHFFFAOYSA-N	1	0	280.328	0.849	50	5		CCBARO
C[N@@H+]1CCN(C(=O)Cn2cc([N+](=O)[O-])cn2)CC1(C)C	ZINC000408516074	389372760	/nfs/dbraw/zinc/37/27/60/389372760.db2.gz	KJILGGJMOYZJQB-UHFFFAOYSA-N	1	0	281.316	0.344	50	5		CCBARO
C[C@H](C[NH3+])CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170615008	389457211	/nfs/dbraw/zinc/45/72/11/389457211.db2.gz	VLCLTHCBICLTDJ-MRVPVSSYSA-N	1	0	273.314	0.468	50	5		CCBARO
[NH3+]CCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000002529179	347969067	/nfs/dbraw/zinc/96/90/67/347969067.db2.gz	NEIRGPMZEKSCSV-UHFFFAOYSA-N	1	0	273.314	0.612	50	5		CCBARO
CS(=O)(=O)c1ccc(NCC[NH3+])c([N+](=O)[O-])c1	ZINC000003888907	347987116	/nfs/dbraw/zinc/98/71/16/347987116.db2.gz	ZGBKVAJKDAKXKZ-UHFFFAOYSA-N	1	0	259.287	0.369	50	5		CCBARO
C[C@@H]([NH3+])CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000063170859	348679981	/nfs/dbraw/zinc/67/99/81/348679981.db2.gz	CIQHROBISPXPJJ-MRVPVSSYSA-N	1	0	273.314	0.610	50	5		CCBARO
O=[N+]([O-])c1ccccc1NCC[NH2+][C@@H]1CCS(=O)(=O)C1	ZINC000069652784	348856828	/nfs/dbraw/zinc/85/68/28/348856828.db2.gz	DQUXYZZUCOXGJK-SNVBAGLBSA-N	1	0	299.352	0.783	50	5		CCBARO
CN1C=CC(C(=O)NCC[N+](C)(C)C)=C/C1=C\N=O	ZINC000137176324	350433753	/nfs/dbraw/zinc/43/37/53/350433753.db2.gz	XUAYSZSGAXLHNT-ZRDIBKRKSA-O	1	0	265.337	0.802	50	5		CCBARO
CC[NH+]1CCN([C@H](C)CNc2c([N+](=O)[O-])ncn2C)CC1	ZINC000048325718	411654670	/nfs/dbraw/zinc/65/46/70/411654670.db2.gz	ZECHXOUVMCIHBF-LLVKDONJSA-N	1	0	296.375	0.766	50	5		CCBARO
O=[N+]([O-])c1cnccc1N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1	ZINC000071922361	176300800	/nfs/dbraw/zinc/30/08/00/176300800.db2.gz	MJJZMGCKJVDONT-CHWSQXEVSA-N	1	0	278.312	0.635	50	5		CCBARO
[NH3+]C[C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000050246595	624803656	/nfs/dbraw/zinc/80/36/56/624803656.db2.gz	ZHPCGUQINWRBCM-VIFPVBQESA-N	1	0	285.325	0.564	50	5		CCBARO
O=C(Cc1cccc([N+](=O)[O-])c1)NC[C@H]1CC[NH2+]C1	ZINC000125922356	187205341	/nfs/dbraw/zinc/20/53/41/187205341.db2.gz	DAHODLHGDXIASI-NSHDSACASA-N	1	0	263.297	0.863	50	5		CCBARO
CN(CCC[NH3+])S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000115055809	349850292	/nfs/dbraw/zinc/85/02/92/349850292.db2.gz	GBKJSOXSDQLRED-UHFFFAOYSA-N	1	0	273.314	0.564	50	5		CCBARO
CC(C)[C@H]([NH3+])CNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000070447332	348889472	/nfs/dbraw/zinc/88/94/72/348889472.db2.gz	VXNPGLVGTCRCJN-SECBINFHSA-N	1	0	287.341	0.856	50	5		CCBARO
O=[N+]([O-])c1cnccc1N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1	ZINC000106857155	186141997	/nfs/dbraw/zinc/14/19/97/186141997.db2.gz	MJJZMGCKJVDONT-STQMWFEESA-N	1	0	278.312	0.635	50	5		CCBARO
Cc1cc(S(=O)(=O)NCC(C)(C)[NH3+])ccc1[N+](=O)[O-]	ZINC000225479251	352006077	/nfs/dbraw/zinc/00/60/77/352006077.db2.gz	ARKYYCHKTHXXNU-UHFFFAOYSA-N	1	0	287.341	0.919	50	5		CCBARO
C[C@@H]1[C@H](C)[NH2+]CCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000262799816	352591703	/nfs/dbraw/zinc/59/17/03/352591703.db2.gz	VGFWPDPMSLBQPH-VHSXEESVSA-N	1	0	299.352	0.966	50	5		CCBARO
[NH3+]C[C@@H]1CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000131700372	389216519	/nfs/dbraw/zinc/21/65/19/389216519.db2.gz	KIJNMJJLIBQDBY-VIFPVBQESA-N	1	0	285.325	0.707	50	5		CCBARO
CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1	ZINC000015443681	274173608	/nfs/dbraw/zinc/17/36/08/274173608.db2.gz	AQMYFSROMSEUNO-UHFFFAOYSA-N	1	0	285.325	0.408	50	5		CCBARO
C[C@H]1C[NH2+]CC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000262756092	279909705	/nfs/dbraw/zinc/90/97/05/279909705.db2.gz	IATGDDFSEMBADV-CABZTGNLSA-N	1	0	299.352	0.871	50	5		CCBARO
C[NH+](C)CCNc1ncnc(N2CCOCC2)c1[N+](=O)[O-]	ZINC000004656441	136394252	/nfs/dbraw/zinc/39/42/52/136394252.db2.gz	SMTSSJNYIWKDTK-UHFFFAOYSA-N	1	0	296.331	0.195	50	5		CCBARO
C[C@H]1C[NH2+]CC[C@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000262756034	137052351	/nfs/dbraw/zinc/05/23/51/137052351.db2.gz	HYIWLTKMUADBMC-VHSXEESVSA-N	1	0	299.352	0.871	50	5		CCBARO
C[NH2+]CCN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000070303967	348883544	/nfs/dbraw/zinc/88/35/44/348883544.db2.gz	DZCSDUJAHXSSOU-UHFFFAOYSA-N	1	0	273.314	0.435	50	5		CCBARO
CCOC(=O)[C@H]1[C@@H]([N+](C)(C)C)C(C)(C)S1(=O)=O	ZINC000071785401	348911046	/nfs/dbraw/zinc/91/10/46/348911046.db2.gz	CGPVBRCEVBVLIL-RKDXNWHRSA-N	1	0	264.367	0.200	50	5		CCBARO
C[C@@H](O)C[N@@+]1(C)C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000252463033	296197366	/nfs/dbraw/zinc/19/73/66/296197366.db2.gz	YHYFKNRSINQAGF-HPTBWKMGSA-N	1	0	263.361	0.793	50	5	biogenic	CCBARO
O=[N+]([O-])c1cnccc1N1CCC[N@@H+](CCO)CC1	ZINC000069843799	285187933	/nfs/dbraw/zinc/18/79/33/285187933.db2.gz	JNBFGHFJNIPUBZ-UHFFFAOYSA-N	1	0	266.301	0.494	50	5		CCBARO
C[C@@H](C[NH3+])N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170051037	389455474	/nfs/dbraw/zinc/45/54/74/389455474.db2.gz	GNSSAZLLUXBIPU-QMMMGPOBSA-N	1	0	273.314	0.563	50	5		CCBARO
C[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@H](C)C[NH2+]1	ZINC000086468795	297066128	/nfs/dbraw/zinc/06/61/28/297066128.db2.gz	QTIXFNWKDRZEGF-NXEZZACHSA-N	1	0	299.352	0.966	50	5		CCBARO
COc1ccc(C[NH+](CCO)CCO)cc1[N+](=O)[O-]	ZINC000000548078	347950131	/nfs/dbraw/zinc/95/01/31/347950131.db2.gz	LRCJQBCTMMEFIO-UHFFFAOYSA-N	1	0	270.285	0.390	50	5		CCBARO
C[C@H](O)C[N@+]1(C)C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000252463035	352514882	/nfs/dbraw/zinc/51/48/82/352514882.db2.gz	YHYFKNRSINQAGF-ZBYUQBLASA-N	1	0	263.361	0.793	50	5	biogenic	CCBARO
Cc1cc(N2CC[NH+](CCCO)CC2)ncc1[N+](=O)[O-]	ZINC000074745189	388982369	/nfs/dbraw/zinc/98/23/69/388982369.db2.gz	BORDRVMYEUEOAP-UHFFFAOYSA-N	1	0	280.328	0.803	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC[NH2+]CC2)cc1	ZINC000022213697	171374838	/nfs/dbraw/zinc/37/48/38/171374838.db2.gz	ZEDYMVLKZQVSKM-UHFFFAOYSA-N	1	0	285.325	0.579	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@@H]1CCC[NH2+]C1	ZINC000044502178	175186214	/nfs/dbraw/zinc/18/62/14/175186214.db2.gz	XWJMRMYNWBOPJT-SNVBAGLBSA-N	1	0	299.352	0.873	50	5		CCBARO
CN([C@H]1CC[NH2+]C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000071310260	176117341	/nfs/dbraw/zinc/11/73/41/176117341.db2.gz	JAHDNLRSRKVVNC-JTQLQIEISA-N	1	0	285.325	0.577	50	5		CCBARO
CC[NH2+]CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000054266198	519923652	/nfs/dbraw/zinc/92/36/52/519923652.db2.gz	MUYBMJJLVCRXKK-UHFFFAOYSA-N	1	0	273.314	0.483	50	5		CCBARO
C[C@H]1CN(c2ccc([N+](=O)[O-])c(NCCO)c2)CC[NH2+]1	ZINC000004046677	347989464	/nfs/dbraw/zinc/98/94/64/347989464.db2.gz	LWKATNRNJGJLAS-JTQLQIEISA-N	1	0	280.328	0.797	50	5		CCBARO
CN1C=C/C(=C/N=O)C=C1C(=O)NCC[N+](C)(C)C	ZINC000033900676	348148229	/nfs/dbraw/zinc/14/82/29/348148229.db2.gz	MKLJIFWHSKDQSV-KHPPLWFESA-O	1	0	265.337	0.802	50	5		CCBARO
NC(=O)c1cc[n+](-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000004578882	283368577	/nfs/dbraw/zinc/36/85/77/283368577.db2.gz	YUFVNJASUMEAKB-UHFFFAOYSA-O	1	0	289.227	0.879	50	5		CCBARO
Cc1cc(S(=O)(=O)N2CC[C@H]([NH3+])C2)ccc1[N+](=O)[O-]	ZINC000178970171	189158465	/nfs/dbraw/zinc/15/84/65/189158465.db2.gz	RDAUXURFSSMYFU-VIFPVBQESA-N	1	0	285.325	0.625	50	5		CCBARO
[NH3+]C[C@@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CC1	ZINC000087384086	389010273	/nfs/dbraw/zinc/01/02/73/389010273.db2.gz	ARDXHZHZFAIFSG-SECBINFHSA-N	1	0	285.325	0.610	50	5		CCBARO
CC(C)([NH3+])CNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000129634599	389191035	/nfs/dbraw/zinc/19/10/35/389191035.db2.gz	VXYXDNGALZBKCX-UHFFFAOYSA-N	1	0	287.341	0.752	50	5		CCBARO
C[C@H]1[C@H]([NH+](C)C)CCN1C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000408518497	389373214	/nfs/dbraw/zinc/37/32/14/389373214.db2.gz	KWPJKTSUZCTBTJ-GXSJLCMTSA-N	1	0	281.316	0.342	50	5		CCBARO
C[N+](C)(C)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2	ZINC000013123539	170534070	/nfs/dbraw/zinc/53/40/70/170534070.db2.gz	BBRXWDUTOHHOFI-UHFFFAOYSA-O	1	0	294.375	0.395	50	5	biogenic	CCBARO
O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1N1CCOCC1	ZINC000004561403	275036685	/nfs/dbraw/zinc/03/66/85/275036685.db2.gz	DPJQYITZDFYLGA-UHFFFAOYSA-N	1	0	292.339	0.841	50	5		CCBARO
C[C@H]1[NH2+]CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@H]1C	ZINC000262799817	300578250	/nfs/dbraw/zinc/57/82/50/300578250.db2.gz	VGFWPDPMSLBQPH-ZJUUUORDSA-N	1	0	299.352	0.966	50	5		CCBARO
C[NH+](C)[C@H]1CCCC[C@H]1NC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000584906809	839520142	/nfs/dbraw/zinc/52/01/42/839520142.db2.gz	IOFBFUUSCIPFOF-NEPJUHHUSA-N	1	0	295.343	0.780	50	5		CCBARO
CNc1cc(N2CC[NH+](CCO)CC2)ccc1[N+](=O)[O-]	ZINC000019890382	348073127	/nfs/dbraw/zinc/07/31/27/348073127.db2.gz	GQUYZRXPMHXBFG-UHFFFAOYSA-N	1	0	280.328	0.751	50	5		CCBARO
[NH3+][C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CC1	ZINC000129270153	187421292	/nfs/dbraw/zinc/42/12/92/187421292.db2.gz	MHDVCTLROJBZDH-LLVKDONJSA-N	1	0	285.325	0.610	50	5		CCBARO
C[NH+](C)CCNC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000005251507	170079936	/nfs/dbraw/zinc/07/99/36/170079936.db2.gz	DFPFROQCRNKMRN-UHFFFAOYSA-N	1	0	280.284	0.211	50	5		CCBARO
CN(CC[N@H+](C)C1CC1)C(=O)c1ccnc(N)c1[N+](=O)[O-]	ZINC000408517252	411809989	/nfs/dbraw/zinc/80/99/89/411809989.db2.gz	DTZNOPGDCXUNGR-UHFFFAOYSA-N	1	0	293.327	0.738	50	5		CCBARO
C[NH+](C)C1(CNC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])CCCC1	ZINC000048694294	544434219	/nfs/dbraw/zinc/43/42/19/544434219.db2.gz	FQJBDAAEIBPSNA-ZJUUUORDSA-N	1	0	255.318	0.642	50	5		CCBARO
CN(CC[NH3+])S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000054417820	522819164	/nfs/dbraw/zinc/81/91/64/522819164.db2.gz	HMRSCWXWOVGWTH-UHFFFAOYSA-N	1	0	259.287	0.174	50	5		CCBARO
O=[N+]([O-])c1c2cccnc2ccc1N1CC[NH2+][C@@H](CO)C1	ZINC000952994466	649615325	/nfs/dbraw/zinc/61/53/25/649615325.db2.gz	PPRDOUHZSGRKJP-SNVBAGLBSA-N	1	0	288.307	0.914	50	5		CCBARO
C[C@@H]1C[N@H+](C)[C@H](C)CN1C[C@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000095454187	349612830	/nfs/dbraw/zinc/61/28/30/349612830.db2.gz	NNXMTZCRMBVIHR-WZRBSPASSA-N	1	0	297.359	0.177	50	5		CCBARO
CC[NH+]1CCN(Cc2ccc(C(N)=O)cc2[N+](=O)[O-])CC1	ZINC000027270585	348097863	/nfs/dbraw/zinc/09/78/63/348097863.db2.gz	IPXFSXYKFQMSFD-UHFFFAOYSA-N	1	0	292.339	0.831	50	5		CCBARO
NC(=O)[C@@H]1CC[N@H+](CCc2ccc([N+](=O)[O-])cc2)C1	ZINC000052961799	348517998	/nfs/dbraw/zinc/51/79/98/348517998.db2.gz	YLKNFEDHNLDTNU-LLVKDONJSA-N	1	0	263.297	0.945	50	5		CCBARO
CCOC(=O)[C@]1(C)[C@@H]([N+](C)(C)C)C(C)(C)S1(=O)=O	ZINC000071785394	348910883	/nfs/dbraw/zinc/91/08/83/348910883.db2.gz	YOAMWLFECQBFCU-CABZTGNLSA-N	1	0	278.394	0.590	50	5		CCBARO
CCOC(=O)[C@H]1[C@H]([N+](C)(C)C)C(C)(C)S1(=O)=O	ZINC000071785399	184577477	/nfs/dbraw/zinc/57/74/77/184577477.db2.gz	CGPVBRCEVBVLIL-BDAKNGLRSA-N	1	0	264.367	0.200	50	5		CCBARO
CC[NH2+]CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000054266197	632459773	/nfs/dbraw/zinc/45/97/73/632459773.db2.gz	VJTKVCUCIAFISZ-UHFFFAOYSA-N	1	0	273.314	0.483	50	5		CCBARO
C[NH+](C)[C@@H]1CCCC[C@H]1NC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000584906812	839518999	/nfs/dbraw/zinc/51/89/99/839518999.db2.gz	IOFBFUUSCIPFOF-VXGBXAGGSA-N	1	0	295.343	0.780	50	5		CCBARO
[NH3+]CC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036296703	348164580	/nfs/dbraw/zinc/16/45/80/348164580.db2.gz	MYVJVECDHDZGRZ-UHFFFAOYSA-N	1	0	299.352	0.954	50	5		CCBARO
[NH3+]CCCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000032182294	348130983	/nfs/dbraw/zinc/13/09/83/348130983.db2.gz	DISHUKKGNNABJZ-UHFFFAOYSA-N	1	0	273.314	0.612	50	5		CCBARO
C[C@@H]1C[N@H+](C)[C@H](C)CN1C[C@@H](O)Cn1cc([N+](=O)[O-])cn1	ZINC000241439969	352304911	/nfs/dbraw/zinc/30/49/11/352304911.db2.gz	NNXMTZCRMBVIHR-NQBHXWOUSA-N	1	0	297.359	0.177	50	5		CCBARO
C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2S(C)(=O)=O)CC[NH2+]1	ZINC000015443151	388789413	/nfs/dbraw/zinc/78/94/13/388789413.db2.gz	FSLXLICOGROISX-SECBINFHSA-N	1	0	299.352	0.796	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)NC2CC[NH2+]CC2)cc1	ZINC000022161919	171364038	/nfs/dbraw/zinc/36/40/38/171364038.db2.gz	ZEXSALHDJRVILO-UHFFFAOYSA-N	1	0	285.325	0.625	50	5		CCBARO
CCN(C1C[NH2+]C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000090291528	624840267	/nfs/dbraw/zinc/84/02/67/624840267.db2.gz	CXPPYTBRXNCXJM-UHFFFAOYSA-N	1	0	285.325	0.577	50	5		CCBARO
Cc1cc(N2CC[NH2+][C@@H](CO)C2)ncc1[N+](=O)[O-]	ZINC000952883198	841586978	/nfs/dbraw/zinc/58/69/78/841586978.db2.gz	RZTFRTGLWLEVNC-SECBINFHSA-N	1	0	252.274	0.069	50	5		CCBARO
C[NH+](C)CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000002901178	347975255	/nfs/dbraw/zinc/97/52/55/347975255.db2.gz	KOIWYPLSYAABMS-UHFFFAOYSA-N	1	0	287.341	0.825	50	5		CCBARO
C[NH+](C)CCNc1nc2ccccn2c(=O)c1[N+](=O)[O-]	ZINC000012820077	348022599	/nfs/dbraw/zinc/02/25/99/348022599.db2.gz	ONVLSYOQYNHPIX-UHFFFAOYSA-N	1	0	277.284	0.576	50	5		CCBARO
Cc1ncc(C[N+]23CN4CN(CN(C4)C2)C3)s1	ZINC000019332929	348060190	/nfs/dbraw/zinc/06/01/90/348060190.db2.gz	OVKFACHBCTUKBV-UHFFFAOYSA-N	1	0	252.367	0.460	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C2)cc1	ZINC000052093320	285138656	/nfs/dbraw/zinc/13/86/56/285138656.db2.gz	FYPRNWRSVAUMLP-QMMMGPOBSA-N	1	0	271.298	0.235	50	5		CCBARO
Cc1nc([N+](=O)[O-])cn1CC(=O)NCCC[NH+](C)C	ZINC000012463244	170489585	/nfs/dbraw/zinc/48/95/85/170489585.db2.gz	WYKFHTCBTXCEFT-UHFFFAOYSA-N	1	0	269.305	0.168	50	5		CCBARO
C[C@@H]1C[NH2+]C[C@H](C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000069133753	638298875	/nfs/dbraw/zinc/29/88/75/638298875.db2.gz	IXHMEKMZLXMKTI-AOOOYVTPSA-N	1	0	299.352	0.966	50	5		CCBARO
O=[N+]([O-])c1ccc(N2CC[NH2+][C@H](CO)C2)c([N+](=O)[O-])c1	ZINC000952991726	649614569	/nfs/dbraw/zinc/61/45/69/649614569.db2.gz	DNHRVJNFKQGBDO-QMMMGPOBSA-N	1	0	282.256	0.274	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NCC1CC[NH2+]CC1	ZINC000044503894	348320735	/nfs/dbraw/zinc/32/07/35/348320735.db2.gz	LQDDTHMWBGBEDR-UHFFFAOYSA-N	1	0	299.352	0.873	50	5		CCBARO
C[C@H]([NH3+])[C@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000132293625	350303905	/nfs/dbraw/zinc/30/39/05/350303905.db2.gz	CAMFJKQJGYRDAN-UWVGGRQHSA-N	1	0	299.352	0.953	50	5		CCBARO
C[NH+]1CCN(C[C@@H](O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000009879343	170388202	/nfs/dbraw/zinc/38/82/02/170388202.db2.gz	DCBGTLLKFVASFW-CYBMUJFWSA-N	1	0	265.313	0.876	50	5		CCBARO
C[NH+](C)CCn1c(=O)onc1-c1ccc([N+](=O)[O-])cc1	ZINC000069452450	175831021	/nfs/dbraw/zinc/83/10/21/175831021.db2.gz	JFYUWOGGXOOBNA-UHFFFAOYSA-N	1	0	278.268	0.973	50	5		CCBARO
C[C@H](CC[NH3+])NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000310725820	279262405	/nfs/dbraw/zinc/26/24/05/279262405.db2.gz	BZMKFVNJFSZNAK-MRVPVSSYSA-N	1	0	273.314	0.610	50	5		CCBARO
[NH3+]C[C@H]1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000044528919	303422917	/nfs/dbraw/zinc/42/29/17/303422917.db2.gz	UNGROQPNEVEXMK-SNVBAGLBSA-N	1	0	299.352	0.954	50	5		CCBARO
C[NH+](C)[C@H]1CCCC[C@@H]1NC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000584906811	811423921	/nfs/dbraw/zinc/42/39/21/811423921.db2.gz	IOFBFUUSCIPFOF-RYUDHWBXSA-N	1	0	295.343	0.780	50	5		CCBARO
CS(=O)(=O)c1ccc(N2CC[NH2+]CC2)cc1[N+](=O)[O-]	ZINC000042684196	348288882	/nfs/dbraw/zinc/28/88/82/348288882.db2.gz	PXJCLNPAGNIXTJ-UHFFFAOYSA-N	1	0	285.325	0.408	50	5		CCBARO
C[N@@H+]1CCC[C@H](CCNC(=O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC000408519987	389372534	/nfs/dbraw/zinc/37/25/34/389372534.db2.gz	CWILOKXWJHCJGQ-LLVKDONJSA-N	1	0	295.343	0.639	50	5		CCBARO
CC[NH+](CC)CCNC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000004743084	170009547	/nfs/dbraw/zinc/00/95/47/170009547.db2.gz	CJEVMVHJGDEOEF-UHFFFAOYSA-N	1	0	269.305	0.249	50	5		CCBARO
C[NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000178951083	290637737	/nfs/dbraw/zinc/63/77/37/290637737.db2.gz	HJGDOBVLRGURPE-UHFFFAOYSA-N	1	0	299.352	0.967	50	5		CCBARO
CC[NH2+]CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000036299424	348164880	/nfs/dbraw/zinc/16/48/80/348164880.db2.gz	IAYAVHYMZAFHBY-UHFFFAOYSA-N	1	0	287.341	0.873	50	5		CCBARO
C[NH2+][C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000053202833	348522462	/nfs/dbraw/zinc/52/24/62/348522462.db2.gz	NJEMHFQIMFKONO-JTQLQIEISA-N	1	0	299.352	0.967	50	5		CCBARO
C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1[NH3+]	ZINC000225359087	352002765	/nfs/dbraw/zinc/00/27/65/352002765.db2.gz	ZPOCHDJJPYRUTC-GZMMTYOYSA-N	1	0	285.325	0.563	50	5		CCBARO
NC(=O)CC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1	ZINC000012609937	283284959	/nfs/dbraw/zinc/28/49/59/283284959.db2.gz	XNZSFBSDNWDRJY-UHFFFAOYSA-N	1	0	278.312	0.592	50	5		CCBARO
[NH3+]C[C@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000050246594	175512848	/nfs/dbraw/zinc/51/28/48/175512848.db2.gz	ZHPCGUQINWRBCM-SECBINFHSA-N	1	0	285.325	0.564	50	5		CCBARO
Cc1nc(N2CC([NH2+][C@H]3CCOC3)C2)ccc1[N+](=O)[O-]	ZINC000952994360	649615448	/nfs/dbraw/zinc/61/54/48/649615448.db2.gz	ZWHQBSZIGCVYMC-JTQLQIEISA-N	1	0	278.312	0.865	50	5		CCBARO
[NH3+]CCCNS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-]	ZINC000097229268	349635637	/nfs/dbraw/zinc/63/56/37/349635637.db2.gz	QJJYTUCEFVEKJP-UHFFFAOYSA-N	1	0	293.732	0.875	50	5		CCBARO
[NH3+][C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000019874311	348073377	/nfs/dbraw/zinc/07/33/77/348073377.db2.gz	NKOHCGGKABZBJJ-VIFPVBQESA-N	1	0	285.325	0.707	50	5		CCBARO
C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC[C@@H]1[NH3+]	ZINC000094340833	184784116	/nfs/dbraw/zinc/78/41/16/184784116.db2.gz	KLWCCBQOPNMWFX-CABZTGNLSA-N	1	0	299.352	0.953	50	5		CCBARO
C[NH+](C)CCNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000005250767	170079553	/nfs/dbraw/zinc/07/95/53/170079553.db2.gz	QGGWRXSGEOWOJJ-UHFFFAOYSA-N	1	0	280.284	0.211	50	5		CCBARO
O=C(NCCN1CC[NH2+]CC1)c1cccc([N+](=O)[O-])c1	ZINC000008378493	170333583	/nfs/dbraw/zinc/33/35/83/170333583.db2.gz	JDCLLULVOYMJML-UHFFFAOYSA-N	1	0	278.312	0.230	50	5		CCBARO
CC1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])ccc2=O)CC1	ZINC000096474326	528250878	/nfs/dbraw/zinc/25/08/78/528250878.db2.gz	QJMFRHAJOCEWRT-CYBMUJFWSA-N	1	0	295.339	0.849	50	5		CCBARO
CC[NH+](/C=C/c1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C)CC	ZINC000098063838	349651296	/nfs/dbraw/zinc/65/12/96/349651296.db2.gz	CXARRGPHBMBICZ-BQYQJAHWSA-N	1	0	282.300	0.305	50	5		CCBARO
CCC[NH2+]CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000054266465	348547342	/nfs/dbraw/zinc/54/73/42/348547342.db2.gz	MWCWTDLUXGLUFC-UHFFFAOYSA-N	1	0	287.341	0.873	50	5		CCBARO
C[NH+](C)CC(=O)N1CC(Oc2ccc([N+](=O)[O-])cc2)C1	ZINC000188521937	351603989	/nfs/dbraw/zinc/60/39/89/351603989.db2.gz	XDPOFBMHXLSCOM-UHFFFAOYSA-N	1	0	279.296	0.746	50	5		CCBARO
CO[C@H]1C[NH2+]C[C@H]1NC(=O)Cc1cccc([N+](=O)[O-])c1C	ZINC000195554121	351919457	/nfs/dbraw/zinc/91/94/57/351919457.db2.gz	XHLDGDUTGPQKAU-YPMHNXCESA-N	1	0	293.323	0.549	50	5		CCBARO
C[C@H](O)C[N@@+]1(C)C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000252463034	352514842	/nfs/dbraw/zinc/51/48/42/352514842.db2.gz	YHYFKNRSINQAGF-SFDCBXKLSA-N	1	0	263.361	0.793	50	5	biogenic	CCBARO
CCOc1ccc(C[NH+](CCO)CCO)cc1[N+](=O)[O-]	ZINC000004844357	170029751	/nfs/dbraw/zinc/02/97/51/170029751.db2.gz	WDHAPBCTNBWNPR-UHFFFAOYSA-N	1	0	284.312	0.780	50	5		CCBARO
Cc1ccc[n+](C)c1C[C@@H]1C([N+](=O)[O-])=CN=C2N=CNN21	ZINC000001424733	534547090	/nfs/dbraw/zinc/54/70/90/534547090.db2.gz	RQYJGPBCFVBJQV-LLVKDONJSA-N	1	0	287.303	0.067	50	5		CCBARO
CN1C=C(C(=O)NCC[N+](C)(C)C)C=C/C1=C/N=O	ZINC000038169904	348227360	/nfs/dbraw/zinc/22/73/60/348227360.db2.gz	KXIKACZTXVJNGZ-XFXZXTDPSA-O	1	0	265.337	0.802	50	5		CCBARO
[NH3+][C@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000050241914	348471181	/nfs/dbraw/zinc/47/11/81/348471181.db2.gz	JBCCJVUMFWYZBK-QMMMGPOBSA-N	1	0	271.298	0.317	50	5		CCBARO
[NH3+][C@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000050241912	348471498	/nfs/dbraw/zinc/47/14/98/348471498.db2.gz	ZDRSNFHPZUULMP-QMMMGPOBSA-N	1	0	271.298	0.317	50	5		CCBARO
[NH3+][C@H]1C[C@@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000170091491	188669792	/nfs/dbraw/zinc/66/97/92/188669792.db2.gz	RRWGRWAISAGVNK-ZKCHVHJHSA-N	1	0	271.298	0.363	50	5		CCBARO
[NH3+]C[C@@H](O)CNc1ccc([N+](=O)[O-])c2cccnc12	ZINC000004046653	184530301	/nfs/dbraw/zinc/53/03/01/184530301.db2.gz	MBZPCTWLFNYBND-MRVPVSSYSA-N	1	0	262.269	0.875	50	5		CCBARO
C[NH2+][C@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000128969747	389179169	/nfs/dbraw/zinc/17/91/69/389179169.db2.gz	BTWMOTMWZRGCKW-VIFPVBQESA-N	1	0	285.325	0.577	50	5		CCBARO
C[C@H]1[C@@H]([NH+](C)C)CCN1C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000408518500	389372438	/nfs/dbraw/zinc/37/24/38/389372438.db2.gz	KWPJKTSUZCTBTJ-ONGXEEELSA-N	1	0	281.316	0.342	50	5		CCBARO
C[N@H+](CCCCNC(=O)Cn1cc([N+](=O)[O-])cn1)C1CC1	ZINC000408523898	389374040	/nfs/dbraw/zinc/37/40/40/389374040.db2.gz	VZBGZEZYKUSXEM-UHFFFAOYSA-N	1	0	295.343	0.782	50	5		CCBARO
C[NH+](C)CCNc1ncc([N+](=O)[O-])c(NC2CC2)n1	ZINC000032803829	521792663	/nfs/dbraw/zinc/79/26/63/521792663.db2.gz	IXSCOYUPUWSSIY-UHFFFAOYSA-N	1	0	266.305	0.933	50	5		CCBARO
CC1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])ccc2=O)CC1	ZINC000096474323	528254176	/nfs/dbraw/zinc/25/41/76/528254176.db2.gz	QJMFRHAJOCEWRT-ZDUSSCGKSA-N	1	0	295.339	0.849	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N1C[C@@H]2C[C@H]1C[NH2+]2	ZINC000601346766	362237765	/nfs/dbraw/zinc/23/77/65/362237765.db2.gz	XYJZXXHJLOJLGD-IUCAKERBSA-N	1	0	283.309	0.330	50	5		CCBARO
[NH3+]CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000002529178	347968963	/nfs/dbraw/zinc/96/89/63/347968963.db2.gz	MZMDBLLVFCKLRT-UHFFFAOYSA-N	1	0	259.287	0.222	50	5		CCBARO
O=C(CCn1cc([N+](=O)[O-])cn1)N1CC[N@@H+]2CCC[C@H]2C1	ZINC000002770901	347972380	/nfs/dbraw/zinc/97/23/80/347972380.db2.gz	VHEKAJLLKYVFBE-NSHDSACASA-N	1	0	293.327	0.488	50	5		CCBARO
CC(C)[C@H]([NH3+])CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000070447483	348889596	/nfs/dbraw/zinc/88/95/96/348889596.db2.gz	YWRXQQKWYKJJKG-LLVKDONJSA-N	1	0	287.341	0.856	50	5		CCBARO
CO[C@H]1C[NH2+]C[C@@H]1NC(=O)Cc1cccc([N+](=O)[O-])c1C	ZINC000195554120	351919148	/nfs/dbraw/zinc/91/91/48/351919148.db2.gz	XHLDGDUTGPQKAU-AAEUAGOBSA-N	1	0	293.323	0.549	50	5		CCBARO
C[NH2+]C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000237103424	189863706	/nfs/dbraw/zinc/86/37/06/189863706.db2.gz	HTZVMVMDTFBZDM-UHFFFAOYSA-N	1	0	299.352	0.967	50	5		CCBARO
C[N@H+](CCC(=O)Nc1ccccc1[N+](=O)[O-])CC(N)=O	ZINC000047628441	388881348	/nfs/dbraw/zinc/88/13/48/388881348.db2.gz	IAMWVHKRHSJPDF-UHFFFAOYSA-N	1	0	280.284	0.341	50	5		CCBARO
O=[N+]([O-])c1ccc(OCCN2CC[NH2+]CC2)cc1	ZINC000004986228	170049300	/nfs/dbraw/zinc/04/93/00/170049300.db2.gz	PGNUVUUPCNUJRJ-UHFFFAOYSA-N	1	0	251.286	0.879	50	5		CCBARO
O=[N+]([O-])c1nccn1C[C@H](O)C[NH+]1CCCCC1	ZINC000000000630	347936204	/nfs/dbraw/zinc/93/62/04/347936204.db2.gz	WVWOOAYQYLJEFD-SNVBAGLBSA-N	1	0	254.290	0.638	50	5	investigational	CCBARO
Cc1nn(C)c(C(=O)N2CC[N@@H+]3CCC[C@H]3C2)c1[N+](=O)[O-]	ZINC000002761784	347971583	/nfs/dbraw/zinc/97/15/83/347971583.db2.gz	CNCQTLWLFMLWGT-JTQLQIEISA-N	1	0	293.327	0.557	50	5		CCBARO
Cn1c2cc([N+](=O)[O-])c(N3CC[NH2+]CC3)cc2n(C)c1=O	ZINC000004458510	347995191	/nfs/dbraw/zinc/99/51/91/347995191.db2.gz	JYXDFYWIKLODDC-UHFFFAOYSA-N	1	0	291.311	0.195	50	5		CCBARO
COc1ccc([C@H]2[C@@H](O)[C@H](O)[C@@H](C)[N+]2(C)C)cc1OC	ZINC000005881060	170150119	/nfs/dbraw/zinc/15/01/19/170150119.db2.gz	QGJMCYCZPPSDJM-KYQLBWAOSA-N	1	0	282.360	0.945	50	5		CCBARO
CN([C@@H]1CC[NH2+]C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000071310257	176117301	/nfs/dbraw/zinc/11/73/01/176117301.db2.gz	CXJFBTSSMGJUTQ-SECBINFHSA-N	1	0	285.325	0.577	50	5		CCBARO
C[NH2+]C[C@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000004007007	625368695	/nfs/dbraw/zinc/36/86/95/625368695.db2.gz	CASHKRWQAYIUMJ-AWEZNQCLSA-N	1	0	294.355	0.297	50	5		CCBARO
[NH3+]C[C@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000131728221	187584345	/nfs/dbraw/zinc/58/43/45/187584345.db2.gz	MRKYKSZVCFYHKD-SNVBAGLBSA-N	1	0	285.325	0.707	50	5		CCBARO
C[NH+](C)C1(CNC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])CCCC1	ZINC000048694296	544433661	/nfs/dbraw/zinc/43/36/61/544433661.db2.gz	FQJBDAAEIBPSNA-UWVGGRQHSA-N	1	0	255.318	0.642	50	5		CCBARO
C[C@@H]1C[NH2+]CC[C@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000262756088	288325035	/nfs/dbraw/zinc/32/50/35/288325035.db2.gz	IATGDDFSEMBADV-BXKDBHETSA-N	1	0	299.352	0.871	50	5		CCBARO
C[C@@H]1C[NH2+][C@@H](C)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000086468796	288328600	/nfs/dbraw/zinc/32/86/00/288328600.db2.gz	QTIXFNWKDRZEGF-VHSXEESVSA-N	1	0	299.352	0.966	50	5		CCBARO
C[NH+](C)C(C)(C)CNC(=O)NCCn1cc([N+](=O)[O-])cn1	ZINC000095426856	349610049	/nfs/dbraw/zinc/61/00/49/349610049.db2.gz	FJMGJVWIFAPPQA-UHFFFAOYSA-N	1	0	298.347	0.431	50	5		CCBARO
[NH3+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000019874255	348072967	/nfs/dbraw/zinc/07/29/67/348072967.db2.gz	MEUBTOQWTXMXAQ-UHFFFAOYSA-N	1	0	285.325	0.707	50	5		CCBARO
CCN(CC[NH3+])S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000305921642	354168485	/nfs/dbraw/zinc/16/84/85/354168485.db2.gz	BUGUOXIEWYYFIL-UHFFFAOYSA-N	1	0	273.314	0.564	50	5		CCBARO
C[NH2+]CCOc1nc(N2CCOCC2)nc(C)c1[N+](=O)[O-]	ZINC000004980791	388761113	/nfs/dbraw/zinc/76/11/13/388761113.db2.gz	AMHGUNHUEWUGEV-UHFFFAOYSA-N	1	0	297.315	0.128	50	5		CCBARO
C[NH+](C)CCNC(=O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1	ZINC000010326750	388767541	/nfs/dbraw/zinc/76/75/41/388767541.db2.gz	PUPQQHBVZHBSPB-UHFFFAOYSA-N	1	0	298.274	0.350	50	5		CCBARO
CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC[NH2+]CC1	ZINC000015443680	274173592	/nfs/dbraw/zinc/17/35/92/274173592.db2.gz	RIQWXZCLRXSYCR-UHFFFAOYSA-N	1	0	299.352	0.798	50	5		CCBARO
C[C@@H]1C[NH2+]CC[C@@H]1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000262756099	288323093	/nfs/dbraw/zinc/32/30/93/288323093.db2.gz	IATGDDFSEMBADV-SKDRFNHKSA-N	1	0	299.352	0.871	50	5		CCBARO
Cc1cc(N2CC[NH2+][C@H](CO)C2)ncc1[N+](=O)[O-]	ZINC000952883201	841587415	/nfs/dbraw/zinc/58/74/15/841587415.db2.gz	RZTFRTGLWLEVNC-VIFPVBQESA-N	1	0	252.274	0.069	50	5		CCBARO
C[NH2+]CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000036298091	348165108	/nfs/dbraw/zinc/16/51/08/348165108.db2.gz	HSZUKQNDZVLHTP-UHFFFAOYSA-N	1	0	273.314	0.483	50	5		CCBARO
COc1ccc([N+](=O)[O-])cc1C[NH2+]C(C)(CO)CO	ZINC000075104330	349021511	/nfs/dbraw/zinc/02/15/11/349021511.db2.gz	HPVJNQXDOFEIDE-UHFFFAOYSA-N	1	0	270.285	0.436	50	5		CCBARO
C[NH2+][C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000128969517	389179463	/nfs/dbraw/zinc/17/94/63/389179463.db2.gz	BTWMOTMWZRGCKW-SECBINFHSA-N	1	0	285.325	0.577	50	5		CCBARO
Cc1nn(C)c(C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)c1[N+](=O)[O-]	ZINC000002761785	347971683	/nfs/dbraw/zinc/97/16/83/347971683.db2.gz	CNCQTLWLFMLWGT-SNVBAGLBSA-N	1	0	293.327	0.557	50	5		CCBARO
Cc1c([N+](=O)[O-])c(C(=O)N2CC[N@@H+]3CCC[C@H]3C2)nn1C	ZINC000000371768	347945759	/nfs/dbraw/zinc/94/57/59/347945759.db2.gz	ONFZYGAWXCLFST-JTQLQIEISA-N	1	0	293.327	0.557	50	5		CCBARO
CCOC(=O)[C@@H]1[C@H]([N+](C)(C)C)C(C)(C)S1(=O)=O	ZINC000071785398	184576962	/nfs/dbraw/zinc/57/69/62/184576962.db2.gz	CGPVBRCEVBVLIL-IUCAKERBSA-N	1	0	264.367	0.200	50	5		CCBARO
C[NH+](C)CCCNC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000005251509	170080034	/nfs/dbraw/zinc/08/00/34/170080034.db2.gz	MLVOZDRERFXGKR-UHFFFAOYSA-N	1	0	294.311	0.601	50	5		CCBARO
Cc1ccnc(N2CC[NH2+][C@@H](CO)C2)c1[N+](=O)[O-]	ZINC000952993423	649614244	/nfs/dbraw/zinc/61/42/44/649614244.db2.gz	HBSNOHWZSKMEDY-SECBINFHSA-N	1	0	252.274	0.069	50	5		CCBARO
[NH3+]CC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004544878	347996899	/nfs/dbraw/zinc/99/68/99/347996899.db2.gz	NCOCKEVUJUIWRX-NSHDSACASA-N	1	0	292.295	0.483	50	5	in-vitro	CCBARO
Nc1nc(NCCC[NH3+])nc(N2CCCC2)c1[N+](=O)[O-]	ZINC000005249584	170079382	/nfs/dbraw/zinc/07/93/82/170079382.db2.gz	QDCRWKAOOBZBGM-UHFFFAOYSA-N	1	0	281.320	0.328	50	5		CCBARO
COc1ccc([C@H]2[C@@H](O)[C@H](O)[C@H](C)[N+]2(C)C)cc1OC	ZINC000005881434	170149746	/nfs/dbraw/zinc/14/97/46/170149746.db2.gz	QGJMCYCZPPSDJM-ISGRIPCHSA-N	1	0	282.360	0.945	50	5		CCBARO
[NH3+]C[C@@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000044528922	175193586	/nfs/dbraw/zinc/19/35/86/175193586.db2.gz	JDQORBOXSVCPNG-JTQLQIEISA-N	1	0	299.352	0.954	50	5		CCBARO
Cc1ccc[n+](C)c1C[C@H]1C([N+](=O)[O-])=CN=C2N=CNN21	ZINC000001424732	534547561	/nfs/dbraw/zinc/54/75/61/534547561.db2.gz	RQYJGPBCFVBJQV-NSHDSACASA-N	1	0	287.303	0.067	50	5		CCBARO
CCN([C@H]1CC[NH2+]C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000071312727	638552183	/nfs/dbraw/zinc/55/21/83/638552183.db2.gz	FPWADPTWXUKNQR-JTQLQIEISA-N	1	0	299.352	0.967	50	5		CCBARO
COc1ccc([C@@H]2[C@@H](O)[C@H](O)[C@@H](C)[N+]2(C)C)cc1OC	ZINC000004082199	347989094	/nfs/dbraw/zinc/98/90/94/347989094.db2.gz	QGJMCYCZPPSDJM-SEWBAHNZSA-N	1	0	282.360	0.945	50	5	biogenic	CCBARO
[NH3+][C@@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000050241915	348471448	/nfs/dbraw/zinc/47/14/48/348471448.db2.gz	JBCCJVUMFWYZBK-MRVPVSSYSA-N	1	0	271.298	0.317	50	5		CCBARO
C[C@@H]1C[C@@H](C[NH3+])CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170054982	188668062	/nfs/dbraw/zinc/66/80/62/188668062.db2.gz	XNHYZLBNZRVVMN-ZJUUUORDSA-N	1	0	299.352	0.953	50	5		CCBARO
C[N@@H+]1CCC[C@@H](CCNC(=O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC000408519988	389372781	/nfs/dbraw/zinc/37/27/81/389372781.db2.gz	CWILOKXWJHCJGQ-NSHDSACASA-N	1	0	295.343	0.639	50	5		CCBARO
Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NCC[NH3+]	ZINC000095418991	184974636	/nfs/dbraw/zinc/97/46/36/184974636.db2.gz	KNQJQIHECGSGDK-UHFFFAOYSA-N	1	0	293.732	0.794	50	5		CCBARO
O=[N+]([O-])c1cccc(OCC[NH2+]CCN2CCOCC2)c1	ZINC000004832243	170026218	/nfs/dbraw/zinc/02/62/18/170026218.db2.gz	HRDGZWSYJFGWGE-UHFFFAOYSA-N	1	0	295.339	0.895	50	5		CCBARO
C[NH+]1CCN(C[C@H](O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000009879340	170388279	/nfs/dbraw/zinc/38/82/79/170388279.db2.gz	DCBGTLLKFVASFW-ZDUSSCGKSA-N	1	0	265.313	0.876	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CCC[NH2+]C1	ZINC000044502180	175186479	/nfs/dbraw/zinc/18/64/79/175186479.db2.gz	XWJMRMYNWBOPJT-JTQLQIEISA-N	1	0	299.352	0.873	50	5		CCBARO
CS(=O)(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000003888818	278119731	/nfs/dbraw/zinc/11/97/31/278119731.db2.gz	JYZGGQKQOOFWRN-UHFFFAOYSA-N	1	0	285.325	0.408	50	5		CCBARO
C[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C[NH2+]1	ZINC000086468797	300288926	/nfs/dbraw/zinc/28/89/26/300288926.db2.gz	QTIXFNWKDRZEGF-UWVGGRQHSA-N	1	0	299.352	0.966	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CCC[NH2+]1	ZINC000053254440	527405568	/nfs/dbraw/zinc/40/55/68/527405568.db2.gz	KXQKWDLWJHHDOM-SECBINFHSA-N	1	0	285.325	0.625	50	5		CCBARO
O=[N+]([O-])c1c2cccnc2ccc1N1CC[NH2+][C@H](CO)C1	ZINC000952994464	649615791	/nfs/dbraw/zinc/61/57/91/649615791.db2.gz	PPRDOUHZSGRKJP-JTQLQIEISA-N	1	0	288.307	0.914	50	5		CCBARO
C[NH2+]CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000054244496	348545741	/nfs/dbraw/zinc/54/57/41/348545741.db2.gz	UVSBQTZBYBSNKG-UHFFFAOYSA-N	1	0	259.287	0.093	50	5		CCBARO
C[C@@H]([NH3+])[C@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000132293854	350303314	/nfs/dbraw/zinc/30/33/14/350303314.db2.gz	CAMFJKQJGYRDAN-ZJUUUORDSA-N	1	0	299.352	0.953	50	5		CCBARO
C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1[NH3+]	ZINC000170090555	350841728	/nfs/dbraw/zinc/84/17/28/350841728.db2.gz	ZPOCHDJJPYRUTC-KCJUWKMLSA-N	1	0	285.325	0.563	50	5		CCBARO
CCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCC[NH3+]	ZINC000195544467	351918639	/nfs/dbraw/zinc/91/86/39/351918639.db2.gz	RYAAUINFSPVWNB-UHFFFAOYSA-N	1	0	273.314	0.394	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2CCC[NH2+]C2)cc1	ZINC000044502152	175186325	/nfs/dbraw/zinc/18/63/25/175186325.db2.gz	ZNACWHAIAPXVIT-JTQLQIEISA-N	1	0	299.352	0.873	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NC1CC[NH2+]CC1	ZINC000019259469	348058946	/nfs/dbraw/zinc/05/89/46/348058946.db2.gz	IFUUTYAHEYIOPW-UHFFFAOYSA-N	1	0	285.325	0.625	50	5		CCBARO
COC(=O)c1cnc(N2C[C@@H](C)[NH2+][C@@H](C)C2)c([N+](=O)[O-])c1	ZINC000585141115	359252714	/nfs/dbraw/zinc/25/27/14/359252714.db2.gz	POBJMLVJOBICJR-DTORHVGOSA-N	1	0	294.311	0.963	50	5		CCBARO
CN(c1ncnc(N)c1[N+](=O)[O-])C1CC[NH+](C)CC1	ZINC000035682000	172353647	/nfs/dbraw/zinc/35/36/47/172353647.db2.gz	QKXLEFDPPCJJIC-UHFFFAOYSA-N	1	0	266.305	0.497	50	5		CCBARO
CC1(C)CN(C(=O)Cn2cc([N+](=O)[O-])cn2)CC(C)(C)[NH2+]1	ZINC000585086016	839586452	/nfs/dbraw/zinc/58/64/52/839586452.db2.gz	JGZZMGOTDMKXKK-UHFFFAOYSA-N	1	0	295.343	0.780	50	5		CCBARO
C[C@@H](Nc1ncccc1[N+](=O)[O-])C(=O)NCC[NH+](C)C	ZINC000585092403	839595215	/nfs/dbraw/zinc/59/52/15/839595215.db2.gz	VBWRSDYBRCYQDT-SECBINFHSA-N	1	0	281.316	0.468	50	5		CCBARO
C[C@@H]1C[NH2+]CC[C@@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000262756038	137052411	/nfs/dbraw/zinc/05/24/11/137052411.db2.gz	HYIWLTKMUADBMC-ZJUUUORDSA-N	1	0	299.352	0.871	50	5		CCBARO
C[NH2+]CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000036298092	348164896	/nfs/dbraw/zinc/16/48/96/348164896.db2.gz	JMKXHMCPGHJSRV-UHFFFAOYSA-N	1	0	273.314	0.483	50	5		CCBARO
CN(CCC[NH3+])S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000133768160	350343910	/nfs/dbraw/zinc/34/39/10/350343910.db2.gz	MJOCFIMEDMFRGX-UHFFFAOYSA-N	1	0	273.314	0.564	50	5		CCBARO
O=[N+]([O-])c1cnn(C[C@@H](O)C[N@@H+]2CC[C@@]3(CCOC3)C2)c1	ZINC000107515919	186177911	/nfs/dbraw/zinc/17/79/11/186177911.db2.gz	UVCYJXXBOPLCRN-QWHCGFSZSA-N	1	0	296.327	0.265	50	5		CCBARO
CCN(CC[NH3+])S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000302417032	354081658	/nfs/dbraw/zinc/08/16/58/354081658.db2.gz	LFFSDDRZMVVHKQ-UHFFFAOYSA-N	1	0	273.314	0.564	50	5		CCBARO
C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC[C@H]1[NH3+]	ZINC000225327400	189746911	/nfs/dbraw/zinc/74/69/11/189746911.db2.gz	KLWCCBQOPNMWFX-JOYOIKCWSA-N	1	0	299.352	0.953	50	5		CCBARO
Cc1cc([N+](=O)[O-])cc(C)c1S(=O)(=O)NCC[NH3+]	ZINC000095432003	389041332	/nfs/dbraw/zinc/04/13/32/389041332.db2.gz	SVDDLNIYCGPPHV-UHFFFAOYSA-N	1	0	273.314	0.449	50	5		CCBARO
C[NH+](C)CCNc1ccc(C(N)=O)cc1[N+](=O)[O-]	ZINC000005262128	170080832	/nfs/dbraw/zinc/08/08/32/170080832.db2.gz	ZQLYNWVYDSVRAF-UHFFFAOYSA-N	1	0	252.274	0.667	50	5		CCBARO
[NH3+]C[C@H]1CCCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000044528921	175193510	/nfs/dbraw/zinc/19/35/10/175193510.db2.gz	JDQORBOXSVCPNG-SNVBAGLBSA-N	1	0	299.352	0.954	50	5		CCBARO
C[C@H]1[NH2+]CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1C	ZINC000262787532	280051940	/nfs/dbraw/zinc/05/19/40/280051940.db2.gz	QUZCPDMLUMDKAE-NXEZZACHSA-N	1	0	299.352	0.966	50	5		CCBARO
COC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1	ZINC000003884277	347987182	/nfs/dbraw/zinc/98/71/82/347987182.db2.gz	PYZUYRBYEKFTPS-UHFFFAOYSA-N	1	0	265.269	0.791	50	5		CCBARO
CC[N@@H+]1CCCN(c2ncc([N+](=O)[O-])c(N)n2)CC1	ZINC000062022629	348662143	/nfs/dbraw/zinc/66/21/43/348662143.db2.gz	STXSWNHTYWYHOJ-UHFFFAOYSA-N	1	0	266.305	0.499	50	5		CCBARO
[NH3+]CC1CC(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000170091515	350842070	/nfs/dbraw/zinc/84/20/70/350842070.db2.gz	PMAGVXXTCWTNHS-UHFFFAOYSA-N	1	0	285.325	0.610	50	5		CCBARO
[NH3+]C1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000019874257	170903516	/nfs/dbraw/zinc/90/35/16/170903516.db2.gz	ZUHHEKCZETVJIM-UHFFFAOYSA-N	1	0	285.325	0.707	50	5		CCBARO
C[C@@H](CC[NH3+])NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000310768999	278230994	/nfs/dbraw/zinc/23/09/94/278230994.db2.gz	OQOIHLNJOLRPML-QMMMGPOBSA-N	1	0	273.314	0.610	50	5		CCBARO
C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)C[NH2+]1	ZINC000086468461	349339814	/nfs/dbraw/zinc/33/98/14/349339814.db2.gz	BHSAAKDZSMOFQQ-NXEZZACHSA-N	1	0	299.352	0.966	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CC[C@@H]2C[NH2+]C[C@@H]21	ZINC000209469416	351927423	/nfs/dbraw/zinc/92/74/23/351927423.db2.gz	VLMXCXGHVKZEPD-KOLCDFICSA-N	1	0	297.336	0.577	50	5		CCBARO
CC[NH2+]CCNS(=O)(=O)c1ccc([N+](=O)[O-])c(C)c1	ZINC000237022043	352236732	/nfs/dbraw/zinc/23/67/32/352236732.db2.gz	TZKINGMDDMDVFK-UHFFFAOYSA-N	1	0	287.341	0.791	50	5		CCBARO
O=c1[nH]c2cc([N+](=O)[O-])c(N3CC[NH2+]CC3)cc2[nH]1	ZINC000004458469	285199089	/nfs/dbraw/zinc/19/90/89/285199089.db2.gz	AGRMMFLRPASFFO-UHFFFAOYSA-N	1	0	263.257	0.174	50	5		CCBARO
C[C@H]1CC[C@@H](CNC(=O)Cn2cc([N+](=O)[O-])cn2)[N@@H+]1C	ZINC000521394105	256854980	/nfs/dbraw/zinc/85/49/80/256854980.db2.gz	HDECZWIRYGGMSF-UWVGGRQHSA-N	1	0	281.316	0.390	50	5		CCBARO
C[C@H]1C[C@@H](C[NH3+])CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170054985	389455273	/nfs/dbraw/zinc/45/52/73/389455273.db2.gz	XNHYZLBNZRVVMN-UWVGGRQHSA-N	1	0	299.352	0.953	50	5		CCBARO
C[C@@H]([NH3+])CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000063170861	274236124	/nfs/dbraw/zinc/23/61/24/274236124.db2.gz	OTDBFBOHJGPBAT-MRVPVSSYSA-N	1	0	273.314	0.610	50	5		CCBARO
[NH3+]C[C@H]1CCCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000131700154	303423824	/nfs/dbraw/zinc/42/38/24/303423824.db2.gz	KIJNMJJLIBQDBY-SECBINFHSA-N	1	0	285.325	0.707	50	5		CCBARO
CN1C=CC(C(=O)NCC[N+](C)(C)C)=C/C1=C/N=O	ZINC000038169626	348226712	/nfs/dbraw/zinc/22/67/12/348226712.db2.gz	XUAYSZSGAXLHNT-BENRWUELSA-O	1	0	265.337	0.802	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H]2CCC[NH2+]2)cc1	ZINC000053254441	348523826	/nfs/dbraw/zinc/52/38/26/348523826.db2.gz	AGNKJVPNLSZRIV-VIFPVBQESA-N	1	0	285.325	0.625	50	5		CCBARO
[NH3+]C[C@@H]1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000044528920	388871353	/nfs/dbraw/zinc/87/13/53/388871353.db2.gz	UNGROQPNEVEXMK-JTQLQIEISA-N	1	0	299.352	0.954	50	5		CCBARO
COc1ccc(NC(=C[N+](=O)[O-])NC(N)=[NH2+])cc1	ZINC000005798409	170141457	/nfs/dbraw/zinc/14/14/57/170141457.db2.gz	BESCPWWTFQXDAF-RMKNXTFCSA-N	1	0	251.246	0.666	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@H]2CCC[NH2+]2)cc1	ZINC000053254442	275037300	/nfs/dbraw/zinc/03/73/00/275037300.db2.gz	AGNKJVPNLSZRIV-SECBINFHSA-N	1	0	285.325	0.625	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H]2CC[NH2+]C2)cc1	ZINC000133765542	647651037	/nfs/dbraw/zinc/65/10/37/647651037.db2.gz	WEYMZFRQUBCBJB-SECBINFHSA-N	1	0	285.325	0.483	50	5		CCBARO
CN(C1CC[NH2+]CC1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000036300019	282337901	/nfs/dbraw/zinc/33/79/01/282337901.db2.gz	BYLFCWRQWQNXMJ-UHFFFAOYSA-N	1	0	299.352	0.967	50	5		CCBARO
CC[NH+]1C[C@H](C)N(C(=O)Cn2cc([N+](=O)[O-])cn2)[C@@H](C)C1	ZINC000344435076	137194067	/nfs/dbraw/zinc/19/40/67/137194067.db2.gz	VILAXJPNCDVULI-QWRGUYRKSA-N	1	0	295.343	0.732	50	5		CCBARO
C[C@H]([NH3+])CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000063170858	348680034	/nfs/dbraw/zinc/68/00/34/348680034.db2.gz	CIQHROBISPXPJJ-QMMMGPOBSA-N	1	0	273.314	0.610	50	5		CCBARO
O=[N+]([O-])c1ccc(N2CCC[N@@H+](CCO)CC2)nc1	ZINC000069698148	348857640	/nfs/dbraw/zinc/85/76/40/348857640.db2.gz	NDHXBVXYMLFGPH-UHFFFAOYSA-N	1	0	266.301	0.494	50	5		CCBARO
C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](C)C[NH2+]1	ZINC000086468462	389008536	/nfs/dbraw/zinc/00/85/36/389008536.db2.gz	BHSAAKDZSMOFQQ-ZJUUUORDSA-N	1	0	299.352	0.966	50	5		CCBARO
O=C(C[NH2+]C[C@H](O)c1ccc([N+](=O)[O-])cc1)NC1CC1	ZINC000006602024	170218528	/nfs/dbraw/zinc/21/85/28/170218528.db2.gz	OEMNSYMPLIFLJY-LBPRGKRZSA-N	1	0	279.296	0.496	50	5		CCBARO
C[C@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1[NH3+]	ZINC000170090557	188669711	/nfs/dbraw/zinc/66/97/11/188669711.db2.gz	ZPOCHDJJPYRUTC-KWQFWETISA-N	1	0	285.325	0.563	50	5		CCBARO
[NH3+]CCN1CCN(c2ccc([N+](=O)[O-])c3nonc32)CC1	ZINC000086000382	389007742	/nfs/dbraw/zinc/00/77/42/389007742.db2.gz	NVZUWOYZGHZCGG-UHFFFAOYSA-N	1	0	292.299	0.212	50	5		CCBARO
CC[NH+]1CCN([C@@H](C)CNc2c([N+](=O)[O-])ncn2C)CC1	ZINC000048325717	411654805	/nfs/dbraw/zinc/65/48/05/411654805.db2.gz	ZECHXOUVMCIHBF-NSHDSACASA-N	1	0	296.375	0.766	50	5		CCBARO
Cc1c([N+](=O)[O-])c(C(=O)NC2CC[NH+](C)CC2)nn1C	ZINC000002781090	347973044	/nfs/dbraw/zinc/97/30/44/347973044.db2.gz	COCNYYGKSVMHDP-UHFFFAOYSA-N	1	0	281.316	0.461	50	5		CCBARO
CN1C=C/C(=C\N=O)C=C1C(=O)NCC[N+](C)(C)C	ZINC000034210712	348149128	/nfs/dbraw/zinc/14/91/28/348149128.db2.gz	MKLJIFWHSKDQSV-ZHACJKMWSA-O	1	0	265.337	0.802	50	5		CCBARO
CC(C)[C@@H]([NH3+])CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000070447484	348889388	/nfs/dbraw/zinc/88/93/88/348889388.db2.gz	YWRXQQKWYKJJKG-NSHDSACASA-N	1	0	287.341	0.856	50	5		CCBARO
O=C(Cn1cc([N+](=O)[O-])cn1)NCC[N@H+]1CC=CCC1	ZINC000280362295	353358376	/nfs/dbraw/zinc/35/83/76/353358376.db2.gz	YGMGQNMKEWDQPV-UHFFFAOYSA-N	1	0	279.300	0.169	50	5		CCBARO
CCOC(=O)[C@@]1(C)[C@@H]([N+](C)(C)C)C(C)(C)S1(=O)=O	ZINC000071785395	184577082	/nfs/dbraw/zinc/57/70/82/184577082.db2.gz	YOAMWLFECQBFCU-JOYOIKCWSA-N	1	0	278.394	0.590	50	5		CCBARO
C[C@H](C[NH3+])N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000170051040	389455520	/nfs/dbraw/zinc/45/55/20/389455520.db2.gz	GNSSAZLLUXBIPU-MRVPVSSYSA-N	1	0	273.314	0.563	50	5		CCBARO
C[NH+](C)CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000006544219	170212204	/nfs/dbraw/zinc/21/22/04/170212204.db2.gz	GTQWTLQHAQQYJT-UHFFFAOYSA-N	1	0	273.314	0.435	50	5		CCBARO
CC[N@@H+]1CC[C@@H](NC(=O)Cn2cc([N+](=O)[O-])cn2)C1	ZINC000424054481	527767665	/nfs/dbraw/zinc/76/76/65/527767665.db2.gz	ACMQUASLFJICQH-SECBINFHSA-N	1	0	267.289	0.002	50	5		CCBARO
C[NH2+]C[C@@H](O)CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000004007008	625368851	/nfs/dbraw/zinc/36/88/51/625368851.db2.gz	CASHKRWQAYIUMJ-CQSZACIVSA-N	1	0	294.355	0.297	50	5		CCBARO
Cc1nc(N2CC([NH2+][C@@H]3CCOC3)C2)ccc1[N+](=O)[O-]	ZINC000952994361	649615650	/nfs/dbraw/zinc/61/56/50/649615650.db2.gz	ZWHQBSZIGCVYMC-SNVBAGLBSA-N	1	0	278.312	0.865	50	5		CCBARO
CN(C1CC[NH2+]CC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000036300020	348165130	/nfs/dbraw/zinc/16/51/30/348165130.db2.gz	DJNQZMQWGSUHET-UHFFFAOYSA-N	1	0	299.352	0.967	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)NC[C@@H]2CCC[NH2+]C2)cc1	ZINC000044502150	175186397	/nfs/dbraw/zinc/18/63/97/175186397.db2.gz	ZNACWHAIAPXVIT-SNVBAGLBSA-N	1	0	299.352	0.873	50	5		CCBARO
CS(=O)(=O)c1ccc(N2CCC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000004216117	278119711	/nfs/dbraw/zinc/11/97/11/278119711.db2.gz	IYWJJBSLJUDUFN-UHFFFAOYSA-N	1	0	299.352	0.798	50	5		CCBARO
C[C@@H]1CN(c2ccc([N+](=O)[O-])c(NCCO)c2)CC[NH2+]1	ZINC000004046674	347989110	/nfs/dbraw/zinc/98/91/10/347989110.db2.gz	LWKATNRNJGJLAS-SNVBAGLBSA-N	1	0	280.328	0.797	50	5		CCBARO
NC(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH2+]CC1	ZINC000004755259	347999955	/nfs/dbraw/zinc/99/99/55/347999955.db2.gz	YBOIQHSVDGYNNM-UHFFFAOYSA-N	1	0	250.258	0.103	50	5		CCBARO
O=[N+]([O-])c1ccc(C[N+]23CN4CN(CN(C4)C2)C3)cc1	ZINC000019321736	348060225	/nfs/dbraw/zinc/06/02/25/348060225.db2.gz	YQEYXAVWOGJZIY-UHFFFAOYSA-N	1	0	276.320	0.603	50	5		CCBARO
C[NH2+]CCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000054244495	348545355	/nfs/dbraw/zinc/54/53/55/348545355.db2.gz	CLBSOUYAJISZMH-UHFFFAOYSA-N	1	0	259.287	0.093	50	5		CCBARO
C[C@H]([NH3+])[C@@H]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1	ZINC000132293205	350302501	/nfs/dbraw/zinc/30/25/01/350302501.db2.gz	CAMFJKQJGYRDAN-VHSXEESVSA-N	1	0	299.352	0.953	50	5		CCBARO
C[C@@H](O)C[N@+]1(C)C[C@H]2C[C@H](Cn3c(=O)cccc32)C1	ZINC000252463036	352515038	/nfs/dbraw/zinc/51/50/38/352515038.db2.gz	YHYFKNRSINQAGF-ZFRZLUBXSA-N	1	0	263.361	0.793	50	5	biogenic	CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)cc1	ZINC000052093319	275037348	/nfs/dbraw/zinc/03/73/48/275037348.db2.gz	FYPRNWRSVAUMLP-MRVPVSSYSA-N	1	0	271.298	0.235	50	5		CCBARO
C[C@@H](CC[NH3+])NS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000310725821	277563981	/nfs/dbraw/zinc/56/39/81/277563981.db2.gz	BZMKFVNJFSZNAK-QMMMGPOBSA-N	1	0	273.314	0.610	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@H]1CCC[NH2+]C1	ZINC000071397273	280376008	/nfs/dbraw/zinc/37/60/08/280376008.db2.gz	IUSRQGSYQOAHSK-VIFPVBQESA-N	1	0	285.325	0.625	50	5		CCBARO
C[C@@H]1[C@H](C)[NH2+]CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000262787537	137053165	/nfs/dbraw/zinc/05/31/65/137053165.db2.gz	QUZCPDMLUMDKAE-VHSXEESVSA-N	1	0	299.352	0.966	50	5		CCBARO
C[NH+](C)CCCNC(=O)Cn1cc(Cl)c([N+](=O)[O-])n1	ZINC000002366014	347965798	/nfs/dbraw/zinc/96/57/98/347965798.db2.gz	XMNVWYNFVXOBPO-UHFFFAOYSA-N	1	0	289.723	0.513	50	5		CCBARO
Cn1ncc([N+](=O)[O-])c1C(=O)NC1CC[NH+](C)CC1	ZINC000002776992	347972393	/nfs/dbraw/zinc/97/23/93/347972393.db2.gz	BZKSVZWISMGIHK-UHFFFAOYSA-N	1	0	267.289	0.152	50	5		CCBARO
Cc1c([N+](=O)[O-])c(C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)nn1C	ZINC000000371771	347946139	/nfs/dbraw/zinc/94/61/39/347946139.db2.gz	ONFZYGAWXCLFST-SNVBAGLBSA-N	1	0	293.327	0.557	50	5		CCBARO
C[C@@H]1CN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)[C@@H](C)C[N@@H+]1C	ZINC000108153172	186207523	/nfs/dbraw/zinc/20/75/23/186207523.db2.gz	NNXMTZCRMBVIHR-NTZNESFSSA-N	1	0	297.359	0.177	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N2CC[C@@H]3C[NH2+]C[C@@H]32)cc1	ZINC000209469482	351927112	/nfs/dbraw/zinc/92/71/12/351927112.db2.gz	HKGNJJWUNBFTHY-SKDRFNHKSA-N	1	0	297.336	0.577	50	5		CCBARO
CCOC(=O)[C@]1(C)[C@H]([N+](C)(C)C)C(C)(C)S1(=O)=O	ZINC000071785392	184576812	/nfs/dbraw/zinc/57/68/12/184576812.db2.gz	YOAMWLFECQBFCU-SKDRFNHKSA-N	1	0	278.394	0.590	50	5		CCBARO
C[NH+](C)CCNC(=O)C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000005251387	170079931	/nfs/dbraw/zinc/07/99/31/170079931.db2.gz	RQQJQZSSEJXTBW-UHFFFAOYSA-N	1	0	280.284	0.211	50	5		CCBARO
C[C@@H]1C[NH2+]C[C@@H](C)N1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000069133755	638300204	/nfs/dbraw/zinc/30/02/04/638300204.db2.gz	IXHMEKMZLXMKTI-NXEZZACHSA-N	1	0	299.352	0.966	50	5		CCBARO
O=C(Cc1cccc([N+](=O)[O-])c1)NC[C@@H]1CC[NH2+]C1	ZINC000125922182	187205065	/nfs/dbraw/zinc/20/50/65/187205065.db2.gz	DAHODLHGDXIASI-LLVKDONJSA-N	1	0	263.297	0.863	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC[NH2+]CC1	ZINC000022219215	388797515	/nfs/dbraw/zinc/79/75/15/388797515.db2.gz	VBDLQKCVPSPMID-UHFFFAOYSA-N	1	0	285.325	0.579	50	5		CCBARO
CC[C@@H]1C[N@H+](C)CCCN1C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000537719665	390184082	/nfs/dbraw/zinc/18/40/82/390184082.db2.gz	GKYWBVOKGPJSIV-LLVKDONJSA-N	1	0	295.343	0.734	50	5		CCBARO
COc1c2c(cc3c1[C@@H](NC(N)=O)[N+](C)(C)CC3)OCO2	ZINC000000488688	286188488	/nfs/dbraw/zinc/18/84/88/286188488.db2.gz	XFRBCAWYUOHYEP-ZDUSSCGKSA-O	1	0	294.331	0.723	50	5	biogenic	CCBARO
C[NH+](C)[C@@H]1CCC[C@H]1NC(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000577570400	335370459	/nfs/dbraw/zinc/37/04/59/335370459.db2.gz	WNXMCNVUBLVENU-GHMZBOCLSA-N	1	0	281.316	0.390	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NC[C@H]1CC[NH2+]C1	ZINC000133766602	647650687	/nfs/dbraw/zinc/65/06/87/647650687.db2.gz	JXMKARBFYHJPAR-VIFPVBQESA-N	1	0	285.325	0.483	50	5		CCBARO
O=[N+]([O-])c1ccc(N2CC[NH2+][C@@H](CO)C2)c([N+](=O)[O-])c1	ZINC000952991725	649614747	/nfs/dbraw/zinc/61/47/47/649614747.db2.gz	DNHRVJNFKQGBDO-MRVPVSSYSA-N	1	0	282.256	0.274	50	5		CCBARO
[NH3+]CCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000019426395	348062025	/nfs/dbraw/zinc/06/20/25/348062025.db2.gz	SIJDBUOOQUUCIU-UHFFFAOYSA-N	1	0	259.287	0.222	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)NCC[NH2+]C1CC1	ZINC000054266985	348547322	/nfs/dbraw/zinc/54/73/22/348547322.db2.gz	TXNMIAPNKFHFGC-UHFFFAOYSA-N	1	0	285.325	0.625	50	5		CCBARO
Cc1cc([N+](=O)[O-])cn(CCCN2CC[NH+](C)CC2)c1=O	ZINC000131089461	350261638	/nfs/dbraw/zinc/26/16/38/350261638.db2.gz	AOWTZEDKPVTAPF-UHFFFAOYSA-N	1	0	294.355	0.702	50	5		CCBARO
CC[C@H]1C[N@H+](C)CCCN1C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000537719678	390184539	/nfs/dbraw/zinc/18/45/39/390184539.db2.gz	GKYWBVOKGPJSIV-NSHDSACASA-N	1	0	295.343	0.734	50	5		CCBARO
C[C@@H]1CN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1[NH3+]	ZINC000252587649	131136232	/nfs/dbraw/zinc/13/62/32/131136232.db2.gz	ZPOCHDJJPYRUTC-LDYMZIIASA-N	1	0	285.325	0.563	50	5		CCBARO
C[NH+](C)CCNC(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000004700936	170001363	/nfs/dbraw/zinc/00/13/63/170001363.db2.gz	UIYMVJWCFMJTKB-UHFFFAOYSA-N	1	0	251.286	0.815	50	5		CCBARO
CN([C@H]1CC[NH2+]C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000071310258	176117139	/nfs/dbraw/zinc/11/71/39/176117139.db2.gz	CXJFBTSSMGJUTQ-VIFPVBQESA-N	1	0	285.325	0.577	50	5		CCBARO
[NH3+]CCNc1ccc([N+](=O)[O-])c(N2CCOCC2)c1	ZINC000004132194	274946317	/nfs/dbraw/zinc/94/63/17/274946317.db2.gz	SRIAHABFEUBOHK-UHFFFAOYSA-N	1	0	266.301	0.802	50	5		CCBARO
Nc1cc(N2CC[NH+](CCO)CC2)ccc1[N+](=O)[O-]	ZINC000033632748	348147148	/nfs/dbraw/zinc/14/71/48/348147148.db2.gz	MAGAFWCADCQCEJ-UHFFFAOYSA-N	1	0	266.301	0.291	50	5		CCBARO
Cn1c2ccc([N+](=O)[O-])cc2nc1CN1CC[NH2+]CC1	ZINC000034925709	348152415	/nfs/dbraw/zinc/15/24/15/348152415.db2.gz	FYFMVIQARCRMHZ-UHFFFAOYSA-N	1	0	275.312	0.887	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)NCC[NH2+]C2CC2)cc1	ZINC000054266986	348547460	/nfs/dbraw/zinc/54/74/60/348547460.db2.gz	IKXOJUUBLIYBNG-UHFFFAOYSA-N	1	0	285.325	0.625	50	5		CCBARO
O=[N+]([O-])c1ccccc1S(=O)(=O)N[C@@H]1CCC[NH2+]C1	ZINC000071397272	348908985	/nfs/dbraw/zinc/90/89/85/348908985.db2.gz	IUSRQGSYQOAHSK-SECBINFHSA-N	1	0	285.325	0.625	50	5		CCBARO
C[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)C[NH2+]1	ZINC000038958008	277910746	/nfs/dbraw/zinc/91/07/46/277910746.db2.gz	QTIXFNWKDRZEGF-ZJUUUORDSA-N	1	0	299.352	0.966	50	5		CCBARO
Cc1cc(S(C)(=O)=O)cc([N+](=O)[O-])c1N1CC[NH2+]CC1	ZINC000015443669	280643103	/nfs/dbraw/zinc/64/31/03/280643103.db2.gz	QPJJKMMOKHYSIW-UHFFFAOYSA-N	1	0	299.352	0.716	50	5		CCBARO
C[NH+](C)CCN1C(=O)COc2ccc([N+](=O)[O-])cc21	ZINC000036108822	348159697	/nfs/dbraw/zinc/15/96/97/348159697.db2.gz	QWEXSIKKPGKLIZ-UHFFFAOYSA-N	1	0	265.269	0.882	50	5		CCBARO
[NH3+]C[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C1CC1	ZINC000087384085	295264683	/nfs/dbraw/zinc/26/46/83/295264683.db2.gz	ARDXHZHZFAIFSG-VIFPVBQESA-N	1	0	285.325	0.610	50	5		CCBARO
C[C@H]([NH3+])CNS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000009426201	170376503	/nfs/dbraw/zinc/37/65/03/170376503.db2.gz	ANJRCTXHWLNLRC-ZETCQYMHSA-N	1	0	259.287	0.220	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)NCC2CC[NH2+]CC2)cc1	ZINC000044503880	348320779	/nfs/dbraw/zinc/32/07/79/348320779.db2.gz	IYDDGXNMFZGJBY-UHFFFAOYSA-N	1	0	299.352	0.873	50	5		CCBARO
C[C@@H](O)C[NH2+]CCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000004046673	184530278	/nfs/dbraw/zinc/53/02/78/184530278.db2.gz	ULPHZEOVTROAPS-MRVPVSSYSA-N	1	0	284.272	0.885	50	5		CCBARO
Cn1c2cc(NCC[NH3+])c([N+](=O)[O-])cc2n(C)c1=O	ZINC000004740993	388759727	/nfs/dbraw/zinc/75/97/27/388759727.db2.gz	JHATWTZGIDDISL-UHFFFAOYSA-N	1	0	265.273	0.156	50	5		CCBARO
[NH3+]CCCNS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000097229296	349635498	/nfs/dbraw/zinc/63/54/98/349635498.db2.gz	WOFGPXYAGUKVCX-UHFFFAOYSA-N	1	0	293.732	0.875	50	5		CCBARO
[NH3+]CCCNS(=O)(=O)c1ccc([N+](=O)[O-])s1	ZINC000225496612	352006987	/nfs/dbraw/zinc/00/69/87/352006987.db2.gz	KFHGSYYGUKSWGJ-UHFFFAOYSA-N	1	0	265.316	0.283	50	5		CCBARO
O=[N+]([O-])c1ccc(S(=O)(=O)N[C@@H]2[C@H]3C[NH2+]C[C@H]32)cc1	ZINC000249904342	352502698	/nfs/dbraw/zinc/50/26/98/352502698.db2.gz	JKDQYOSYJNMENX-URLYPYJESA-N	1	0	283.309	0.091	50	5		CCBARO
[NH3+][C@@H]1[C@H]2CN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]21	ZINC000252587064	352520131	/nfs/dbraw/zinc/52/01/31/352520131.db2.gz	VKVGZJQAEPTXEQ-URLYPYJESA-N	1	0	283.309	0.172	50	5		CCBARO
CC[NH2+]CCCNS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000036299422	388843981	/nfs/dbraw/zinc/84/39/81/388843981.db2.gz	WLPKZLVUUZZRJO-UHFFFAOYSA-N	1	0	287.341	0.873	50	5		CCBARO
CS(=O)(=O)c1ccc(N2CCC([NH3+])CC2)c([N+](=O)[O-])c1	ZINC000006715451	397371510	/nfs/dbraw/zinc/37/15/10/397371510.db2.gz	KJBNMXGGVFHACH-UHFFFAOYSA-N	1	0	299.352	0.926	50	5		CCBARO
C[C@H]([NH3+])CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000063170860	274502930	/nfs/dbraw/zinc/50/29/30/274502930.db2.gz	OTDBFBOHJGPBAT-QMMMGPOBSA-N	1	0	273.314	0.610	50	5		CCBARO
COC(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1	ZINC000003884471	277433411	/nfs/dbraw/zinc/43/34/11/277433411.db2.gz	YKSGLWWWNVWICU-UHFFFAOYSA-N	1	0	265.269	0.791	50	5		CCBARO
C[C@@H]1[NH2+]CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C	ZINC000262787534	278050722	/nfs/dbraw/zinc/05/07/22/278050722.db2.gz	QUZCPDMLUMDKAE-UWVGGRQHSA-N	1	0	299.352	0.966	50	5		CCBARO
[NH3+][C@H]1CCCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C1	ZINC000019874307	295335135	/nfs/dbraw/zinc/33/51/35/295335135.db2.gz	HPDQDPOKFQFIBA-VIFPVBQESA-N	1	0	285.325	0.707	50	5		CCBARO
CN(C1C[NH2+]C1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000090290037	624485886	/nfs/dbraw/zinc/48/58/86/624485886.db2.gz	WAUABSRYJNFXTF-UHFFFAOYSA-N	1	0	271.298	0.187	50	5		CCBARO