smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCSc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	ZINC000083851142	205391694	/nfs/dbraw/zinc/39/16/94/205391694.db2.gz	NYIQJUUKGKHOSD-UHFFFAOYSA-N	1	0	375.472	1.269	50	5		GDBARO
O=c1oc2ccc([N+](=O)[O-])cc2n1CN1CCC(C[NH+]2CCOCC2)CC1	ZINC000048312088	570233456	/nfs/dbraw/zinc/23/34/56/570233456.db2.gz	JBJOFCBIYOIHPQ-UHFFFAOYSA-N	1	0	376.413	1.504	50	5		GDBARO
C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3cccnc3)[C@@H]2C1	ZINC000104914938	570908054	/nfs/dbraw/zinc/90/80/54/570908054.db2.gz	DUAIGFHZVAEYON-MJGOQNOKSA-N	1	0	381.436	1.599	50	5		GDBARO
CC[NH+](CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2C[C@@H](C)O[C@H](C)C2)n1	ZINC000005219439	204120292	/nfs/dbraw/zinc/12/02/92/204120292.db2.gz	NANWNXWJRQAMML-CHWSQXEVSA-N	1	0	381.481	1.724	50	5		GDBARO
NS(=O)(=O)c1ccc(NC[C@H]([C@@H]2CCOC2)[NH+]2CCCC2)c([N+](=O)[O-])c1	ZINC000048264402	205664771	/nfs/dbraw/zinc/66/47/71/205664771.db2.gz	KAOSVLWBYWUPNY-MLGOLLRUSA-N	1	0	384.458	1.155	50	5		GDBARO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C[NH2+][C@@]23C(=O)Nc2ccccc23)C1=O	ZINC000018203358	570809936	/nfs/dbraw/zinc/80/99/36/570809936.db2.gz	WHNKKZPZINDTMQ-ADYAMRHXSA-N	1	0	392.371	1.460	50	5		GDBARO
CS(=O)(=O)c1ccc(NC[C@H]([C@H]2CCOC2)[NH+]2CCCC2)c([N+](=O)[O-])c1	ZINC000040153818	205059245	/nfs/dbraw/zinc/05/92/45/205059245.db2.gz	MJEGPQXBHAUHQF-SUMWQHHRSA-N	1	0	383.470	1.911	50	5		GDBARO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H](C[NH2+][C@]23C(=O)Nc2ccccc23)C1=O	ZINC000026817824	206005733	/nfs/dbraw/zinc/00/57/33/206005733.db2.gz	WHNKKZPZINDTMQ-QROBEVECSA-N	1	0	392.371	1.460	50	5		GDBARO
CC[NH+]1CCN([C@H]2CCN(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)C2)CC1	ZINC000089977304	570922810	/nfs/dbraw/zinc/92/28/10/570922810.db2.gz	PAVTXAZYQXOSTB-HNNXBMFYSA-N	1	0	377.445	1.847	50	5		GDBARO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	ZINC000248128570	570442410	/nfs/dbraw/zinc/44/24/10/570442410.db2.gz	WHNKKZPZINDTMQ-CBLJQSSYSA-N	1	0	392.371	1.460	50	5		GDBARO
COc1ccc(Nc2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])cn1	ZINC000033014433	570629680	/nfs/dbraw/zinc/62/96/80/570629680.db2.gz	SXNIFRPUWMUBKY-UHFFFAOYSA-N	1	0	395.441	1.582	50	5		GDBARO
CC[NH+]1CCN(Cc2ccc(NC(=O)Cn3cc([N+](=O)[O-])ccc3=O)cc2)CC1	ZINC000058441035	206102342	/nfs/dbraw/zinc/10/23/42/206102342.db2.gz	NNLSLBHSCJHUHN-UHFFFAOYSA-N	1	0	399.451	1.533	50	5		GDBARO
CCC[NH+]1CCC(N2CCN(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)CC2)CC1	ZINC000004724744	204069436	/nfs/dbraw/zinc/06/94/36/204069436.db2.gz	MXWRXBOCLZTKIJ-UHFFFAOYSA-N	1	0	396.513	1.776	50	5		GDBARO
CC[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(C)C3=O)[C@@H]2C1	ZINC000036319061	205010680	/nfs/dbraw/zinc/01/06/80/205010680.db2.gz	OFMVHXRWZWKHGH-KBXCAEBGSA-N	1	0	387.396	1.196	50	5		GDBARO
O=C1[C@H]([NH2+][C@H]2CCCC[C@@H]2N2CCOCC2)CCN1c1cccc([N+](=O)[O-])c1	ZINC000170089256	570804849	/nfs/dbraw/zinc/80/48/49/570804849.db2.gz	FNZBRMAEZIIIOW-OTWHNJEPSA-N	1	0	388.468	1.933	50	5		GDBARO
C[NH+]1CCN(c2cc(CNC(=O)CCNc3ccccc3[N+](=O)[O-])ccn2)CC1	ZINC000047672172	570214204	/nfs/dbraw/zinc/21/42/04/570214204.db2.gz	ONUSZDCJDYXKTH-UHFFFAOYSA-N	1	0	398.467	1.860	50	5		GDBARO
C[C@H]1CCCCN1CN1c2ccccc2C2(OCC(CO)([N+](=O)[O-])CO2)C1=O	ZINC000016609006	570453361	/nfs/dbraw/zinc/45/33/61/570453361.db2.gz	PRODOLANEOQDFL-YCMKEVRSSA-N	1	0	391.424	1.073	50	5		GDBARO
CC[NH+]1CCN(c2ccc(NC(=O)Cn3cc([N+](=O)[O-])ccc3=O)cc2)CC1	ZINC000012546219	570847592	/nfs/dbraw/zinc/84/75/92/570847592.db2.gz	WWZOBXBVXXFPRB-UHFFFAOYSA-N	1	0	385.424	1.537	50	5		GDBARO
COc1ccc([C@@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[NH+](C)C)cc1	ZINC000005688209	204145704	/nfs/dbraw/zinc/14/57/04/204145704.db2.gz	QDIYRMSNBGBIEN-QGZVFWFLSA-N	1	0	394.453	1.966	50	5		GDBARO
O=C1[C@@H]2CCCN2C(=O)N1CCC[NH+]1CCN(c2cccc([N+](=O)[O-])c2)CC1	ZINC000006815688	204212083	/nfs/dbraw/zinc/21/20/83/204212083.db2.gz	DSSKDOFZEWYVPZ-KRWDZBQOSA-N	1	0	387.440	1.534	50	5		GDBARO
C[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]21	ZINC000016031474	570313100	/nfs/dbraw/zinc/31/31/00/570313100.db2.gz	ZPHWWXPGFONSCT-KXDDBMSCSA-N	1	0	392.371	1.540	50	5	biogenic	GDBARO
O=C1[C@H]2CCCN2C(=O)N1CCC[NH+]1CCN(c2cccc([N+](=O)[O-])c2)CC1	ZINC000006815690	204211220	/nfs/dbraw/zinc/21/12/20/204211220.db2.gz	DSSKDOFZEWYVPZ-QGZVFWFLSA-N	1	0	387.440	1.534	50	5		GDBARO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	ZINC000138306489	570525240	/nfs/dbraw/zinc/52/52/40/570525240.db2.gz	CJYDZOQNSMKQGM-LTBQAUOJSA-N	1	0	392.371	1.540	50	5		GDBARO
O=[N+]([O-])c1ccn([C@H]2CCCC[C@H]2[NH2+]C2CCN(S(=O)(=O)C3CC3)CC2)n1	ZINC000170606848	570863841	/nfs/dbraw/zinc/86/38/41/570863841.db2.gz	OMTBFACAIUMVRA-CVEARBPZSA-N	1	0	397.501	1.821	50	5		GDBARO
CC(C)[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	ZINC000030957128	207376967	/nfs/dbraw/zinc/37/69/67/207376967.db2.gz	SJDKFESDRFFTTA-UHFFFAOYSA-N	1	0	398.485	1.146	50	5		GDBARO
NS(=O)(=O)c1ccc(NC[C@H]([C@H]2CCOC2)[NH+]2CCCC2)c([N+](=O)[O-])c1	ZINC000048264406	570225273	/nfs/dbraw/zinc/22/52/73/570225273.db2.gz	KAOSVLWBYWUPNY-BLLLJJGKSA-N	1	0	384.458	1.155	50	5		GDBARO
C[NH+]1CCN(c2cc(CNC(=O)COc3cccc([N+](=O)[O-])c3)ccn2)CC1	ZINC000048355868	570244403	/nfs/dbraw/zinc/24/44/03/570244403.db2.gz	VRXYCOGHLVEZID-UHFFFAOYSA-N	1	0	385.424	1.437	50	5		GDBARO
C[C@@H]([NH2+]CC(=O)Nc1ccccc1[N+](=O)[O-])c1ccc(S(N)(=O)=O)cc1	ZINC000095351112	208158661	/nfs/dbraw/zinc/15/86/61/208158661.db2.gz	SMLGPZQDMGHGKS-LLVKDONJSA-N	1	0	378.410	1.532	50	5		GDBARO
NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000003861792	560190339	/nfs/dbraw/zinc/19/03/39/560190339.db2.gz	RKDYKIHMFYAPMZ-MRXNPFEDSA-N	1	0	398.423	1.595	50	5	in-vitro	GDBARO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	ZINC000247931506	570430540	/nfs/dbraw/zinc/43/05/40/570430540.db2.gz	CJYDZOQNSMKQGM-NBFIXFRYSA-N	1	0	392.371	1.540	50	5		GDBARO
Cn1nnnc1Sc1ccc([N+](=O)[O-])cc1C(=O)NC1CC[NH+](C)CC1	ZINC000253420603	209041236	/nfs/dbraw/zinc/04/12/36/209041236.db2.gz	NXJPEQYGFIHIPQ-UHFFFAOYSA-N	1	0	377.430	1.094	50	5		GDBARO
C[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21	ZINC000016042870	570313535	/nfs/dbraw/zinc/31/35/35/570313535.db2.gz	CJYDZOQNSMKQGM-KXDDBMSCSA-N	1	0	392.371	1.540	50	5	biogenic	GDBARO
CC[NH+](CC)CCCNC(=O)Cn1nc([N+](=O)[O-])c(Br)c1C	ZINC000003094537	530533453	/nfs/dbraw/zinc/53/34/53/530533453.db2.gz	ZIXDPVYIRBCVOB-UHFFFAOYSA-N	1	0	376.255	1.710	50	5		GDBARO
Cc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2C[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	ZINC000248128575	570442376	/nfs/dbraw/zinc/44/23/76/570442376.db2.gz	WHNKKZPZINDTMQ-RRBXVBTKSA-N	1	0	392.371	1.460	50	5		GDBARO
COc1cccc([C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[NH+](C)C)c1	ZINC000012552715	570856662	/nfs/dbraw/zinc/85/66/62/570856662.db2.gz	KKPZCSRMOHZUQA-KRWDZBQOSA-N	1	0	394.453	1.966	50	5		GDBARO
CC[NH+]1CCN([C@@H]2CCN(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)C2)CC1	ZINC000089977303	208110688	/nfs/dbraw/zinc/11/06/88/208110688.db2.gz	PAVTXAZYQXOSTB-OAHLLOKOSA-N	1	0	377.445	1.847	50	5		GDBARO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	ZINC000138235467	208148918	/nfs/dbraw/zinc/14/89/18/208148918.db2.gz	ZPHWWXPGFONSCT-LTBQAUOJSA-N	1	0	392.371	1.540	50	5		GDBARO
COc1ccc(C(=O)NCc2ccnc(N3CC[NH+](C)CC3)c2)cc1[N+](=O)[O-]	ZINC000053483989	570323766	/nfs/dbraw/zinc/32/37/66/570323766.db2.gz	JUSXVEQEJGESCU-UHFFFAOYSA-N	1	0	385.424	1.680	50	5		GDBARO
O=[N+]([O-])c1ccc2nc(N3CCC(O)(C[NH+]4CCOCC4)CC3)sc2c1	ZINC000095468684	208191116	/nfs/dbraw/zinc/19/11/16/208191116.db2.gz	CGWGLPXYNAFIFJ-UHFFFAOYSA-N	1	0	378.454	1.868	50	5		GDBARO
C[NH+](C)CCN1C(=O)[C@@H]2[C@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21	ZINC000004593831	570621361	/nfs/dbraw/zinc/62/13/61/570621361.db2.gz	HESADYAFBYKCOB-LECRGTDLSA-N	1	0	391.427	1.829	50	5		GDBARO
COCCNc1ccc(C(=O)NCCC[NH+]2C[C@@H](C)O[C@H](C)C2)cc1[N+](=O)[O-]	ZINC000030603076	207371418	/nfs/dbraw/zinc/37/14/18/207371418.db2.gz	NQOJRWLSLZLMLI-HUUCEWRRSA-N	1	0	394.472	1.882	50	5		GDBARO
NS(=O)(=O)c1ccc(NC[C@@H]([C@@H]2CCOC2)[NH+]2CCCC2)c([N+](=O)[O-])c1	ZINC000048264400	570225174	/nfs/dbraw/zinc/22/51/74/570225174.db2.gz	KAOSVLWBYWUPNY-WBMJQRKESA-N	1	0	384.458	1.155	50	5		GDBARO
C[NH+](C)C[C@H](O)CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1	ZINC000001778115	206391182	/nfs/dbraw/zinc/39/11/82/206391182.db2.gz	HWKCPJUABXNEDS-INIZCTEOSA-N	1	0	379.438	1.713	50	5		GDBARO
O=[N+]([O-])c1ccc(S(=O)(=O)NCc2ccccc2CN2CCOCC2)cc1	ZINC000024207377	570477692	/nfs/dbraw/zinc/47/76/92/570477692.db2.gz	ORPCANAXRAZMBE-UHFFFAOYSA-N	1	0	391.449	1.906	50	5		GDBARO
O=C1[C@H]([NH2+][C@H]2CCCC[C@H]2N2CCOCC2)CCN1c1cccc([N+](=O)[O-])c1	ZINC000240412805	570868814	/nfs/dbraw/zinc/86/88/14/570868814.db2.gz	FNZBRMAEZIIIOW-IPMKNSEASA-N	1	0	388.468	1.933	50	5		GDBARO
CN1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CC[NH2+]CC2)CC1	ZINC000020575047	207205160	/nfs/dbraw/zinc/20/51/60/207205160.db2.gz	HDXCTUPHJKHDRV-UHFFFAOYSA-N	1	0	398.467	1.635	50	5		GDBARO
C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCc3cccnc3)[C@@H]2C1	ZINC000035870243	570468211	/nfs/dbraw/zinc/46/82/11/570468211.db2.gz	DUAIGFHZVAEYON-HKUYNNGSSA-N	1	0	381.436	1.599	50	5		GDBARO
CC[NH+]1CCN([C@@H]2CCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)C2)CC1	ZINC000089977315	211187014	/nfs/dbraw/zinc/18/70/14/211187014.db2.gz	KPGSVJLSWOVOIY-QGZVFWFLSA-N	1	0	376.457	1.673	50	5		GDBARO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]21	ZINC000016042868	570313494	/nfs/dbraw/zinc/31/34/94/570313494.db2.gz	CJYDZOQNSMKQGM-GURBDPPWSA-N	1	0	392.371	1.540	50	5		GDBARO
C[NH+](C)CCN1C(=O)[C@H]2[C@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21	ZINC000004593828	570621378	/nfs/dbraw/zinc/62/13/78/570621378.db2.gz	HESADYAFBYKCOB-IDPGXWOASA-N	1	0	391.427	1.829	50	5		GDBARO
CCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1	ZINC000004553079	570863870	/nfs/dbraw/zinc/86/38/70/570863870.db2.gz	ZKLPAGVDBAQZPP-MRXNPFEDSA-N	1	0	399.407	1.722	50	5		GDBARO
O=C1C[C@@H]2O[C@H]([N+](=O)[O-])C=C3C[N@H+]4CC[C@]56c7ccccc7N1[C@@H]5[C@H]2[C@H]3C[C@H]46	ZINC000257347679	212028295	/nfs/dbraw/zinc/02/82/95/212028295.db2.gz	PRXAMJZPVTYMEL-MNGYXTINSA-N	1	0	379.416	1.695	50	5		GDBARO
O=[N+]([O-])c1cc2n[n+]3c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4[nH]n3c2c([N+](=O)[O-])c1	ZINC000100844296	211392411	/nfs/dbraw/zinc/39/24/11/211392411.db2.gz	KYNAZHJNRHDYLJ-UHFFFAOYSA-N	1	0	389.220	1.187	50	5		GDBARO
COC(=O)c1ccc(N2CC[NH+](C)CC2)c(NC(=O)c2ccc([N+](=O)[O-])o2)c1	ZINC000002357954	209358328	/nfs/dbraw/zinc/35/83/28/209358328.db2.gz	UEDULZDJQOYAMT-UHFFFAOYSA-N	1	0	388.380	1.979	50	5		GDBARO
CCC[NH+]1CCC(N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)CC1	ZINC000004703398	209514237	/nfs/dbraw/zinc/51/42/37/209514237.db2.gz	PAHGRYFQGLQOQN-UHFFFAOYSA-N	1	0	396.513	1.776	50	5		GDBARO
CC[N+](CC)(CCn1c(C)cc(=O)n(C)c1=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000002383786	209359797	/nfs/dbraw/zinc/35/97/97/209359797.db2.gz	FCXXNAQGHKHBAX-UHFFFAOYSA-N	1	0	375.449	1.820	50	5		GDBARO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21	ZINC000016031471	570313153	/nfs/dbraw/zinc/31/31/53/570313153.db2.gz	ZPHWWXPGFONSCT-GURBDPPWSA-N	1	0	392.371	1.540	50	5		GDBARO
O=C1[C@@H]2CCCN2C(=O)N1CCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000004661376	570811594	/nfs/dbraw/zinc/81/15/94/570811594.db2.gz	UINIZMWHKSTUGR-KRWDZBQOSA-N	1	0	387.440	1.534	50	5		GDBARO
C[C@H]([NH2+]CC(=O)Nc1ccccc1[N+](=O)[O-])c1ccc(S(N)(=O)=O)cc1	ZINC000095351111	211221865	/nfs/dbraw/zinc/22/18/65/211221865.db2.gz	SMLGPZQDMGHGKS-NSHDSACASA-N	1	0	378.410	1.532	50	5		GDBARO
COc1ccc([C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[NH+](C)C)cc1	ZINC000005688208	570809855	/nfs/dbraw/zinc/80/98/55/570809855.db2.gz	QDIYRMSNBGBIEN-KRWDZBQOSA-N	1	0	394.453	1.966	50	5		GDBARO
COC(=O)CC1([NH2+]CC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)CCOCC1	ZINC000095415961	211239032	/nfs/dbraw/zinc/23/90/32/211239032.db2.gz	XHICGZPETDSKJY-UHFFFAOYSA-N	1	0	385.804	1.889	50	5		GDBARO
C[C@@H]1CCCN(S(=O)(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)C1	ZINC000015173508	570786661	/nfs/dbraw/zinc/78/66/61/570786661.db2.gz	QUJKLYHJOXGERH-CQSZACIVSA-N	1	0	382.486	1.767	50	5		GDBARO
O=[N+]([O-])c1ccn([C@@H]2CCCC[C@H]2[NH2+]C2CCN(S(=O)(=O)C3CC3)CC2)n1	ZINC000170606847	570863695	/nfs/dbraw/zinc/86/36/95/570863695.db2.gz	OMTBFACAIUMVRA-HZPDHXFCSA-N	1	0	397.501	1.821	50	5		GDBARO
CCOc1ccc(N2C(=O)C[C@H]([NH2+]CCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1	ZINC000018116023	210214900	/nfs/dbraw/zinc/21/49/00/210214900.db2.gz	ZKLPAGVDBAQZPP-INIZCTEOSA-N	1	0	399.407	1.722	50	5		GDBARO
C[NH+](C)CCN1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2([N+](=O)[O-])c2ccccc21	ZINC000004593827	570621335	/nfs/dbraw/zinc/62/13/35/570621335.db2.gz	HESADYAFBYKCOB-DBAFAGGRSA-N	1	0	391.427	1.829	50	5		GDBARO
O=[N+]([O-])c1ccn([C@H]2CCCC[C@@H]2[NH2+]C2CCN(S(=O)(=O)C3CC3)CC2)n1	ZINC000170606846	570863739	/nfs/dbraw/zinc/86/37/39/570863739.db2.gz	OMTBFACAIUMVRA-HOTGVXAUSA-N	1	0	397.501	1.821	50	5		GDBARO
COc1ccc(N2C(=O)C[C@@H]([NH2+]CCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1	ZINC000004553049	570863764	/nfs/dbraw/zinc/86/37/64/570863764.db2.gz	KWZWAXKMKFYXPO-OAHLLOKOSA-N	1	0	385.380	1.332	50	5		GDBARO
NC(=[NH2+])NCCC[C@H](NC(=O)c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000003861791	560190337	/nfs/dbraw/zinc/19/03/37/560190337.db2.gz	RKDYKIHMFYAPMZ-INIZCTEOSA-N	1	0	398.423	1.595	50	5	in-vitro	GDBARO
CNc1ccc([N+](=O)[O-])cc1C(=O)NCc1ccnc(N2CC[NH+](C)CC2)c1	ZINC000048365476	570245539	/nfs/dbraw/zinc/24/55/39/570245539.db2.gz	MSDNLNDKTKFOFZ-UHFFFAOYSA-N	1	0	384.440	1.713	50	5		GDBARO
O=C(CCNc1ccccc1[N+](=O)[O-])N1CCC(C[NH+]2CCOCC2)CC1	ZINC000047423656	570956270	/nfs/dbraw/zinc/95/62/70/570956270.db2.gz	BDYNYMVPWDCXOR-UHFFFAOYSA-N	1	0	376.457	1.968	50	5		GDBARO
C[N@H+](CCNS(=O)(=O)c1cc([N+](=O)[O-])c(F)cc1Br)C1CC1	ZINC000072307545	530805694	/nfs/dbraw/zinc/80/56/94/530805694.db2.gz	MMLMSHYYCJDDGY-UHFFFAOYSA-N	1	0	396.238	1.869	50	5		GDBARO
CC[NH+]1CCN([C@H]2CCN(Cc3cc([N+](=O)[O-])cc4c3OCOC4)C2)CC1	ZINC000089977316	211188271	/nfs/dbraw/zinc/18/82/71/211188271.db2.gz	KPGSVJLSWOVOIY-KRWDZBQOSA-N	1	0	376.457	1.673	50	5		GDBARO
C[NH+](C)CCN1C(=O)[C@H]2[C@@H](C1=O)C1([N+](=O)[O-])c3ccccc3C2c2ccccc21	ZINC000004593826	209501777	/nfs/dbraw/zinc/50/17/77/209501777.db2.gz	HESADYAFBYKCOB-KLOMGHIOSA-N	1	0	391.427	1.829	50	5		GDBARO
NS(=O)(=O)c1ccc(NC[C@@H]([C@H]2CCOC2)[NH+]2CCCC2)c([N+](=O)[O-])c1	ZINC000048264404	570225304	/nfs/dbraw/zinc/22/53/04/570225304.db2.gz	KAOSVLWBYWUPNY-LRDDRELGSA-N	1	0	384.458	1.155	50	5		GDBARO
COc1cccc([C@@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])[NH+](C)C)c1	ZINC000012552713	570856705	/nfs/dbraw/zinc/85/67/05/570856705.db2.gz	KKPZCSRMOHZUQA-QGZVFWFLSA-N	1	0	394.453	1.966	50	5		GDBARO
O=[N+]([O-])c1ccn([C@@H]2CCCC[C@@H]2[NH2+]C2CCN(S(=O)(=O)C3CC3)CC2)n1	ZINC000170606845	570865233	/nfs/dbraw/zinc/86/52/33/570865233.db2.gz	OMTBFACAIUMVRA-JKSUJKDBSA-N	1	0	397.501	1.821	50	5		GDBARO
O=C1[C@H]([NH2+][C@@H]2CCCC[C@H]2N2CCOCC2)CCN1c1cccc([N+](=O)[O-])c1	ZINC000240412802	570868720	/nfs/dbraw/zinc/86/87/20/570868720.db2.gz	FNZBRMAEZIIIOW-GUDVDZBRSA-N	1	0	388.468	1.933	50	5		GDBARO
COc1ccc(N2C(=O)C[C@H]([NH2+]CCNc3ccc([N+](=O)[O-])cn3)C2=O)cc1	ZINC000095531945	222354465	/nfs/dbraw/zinc/35/44/65/222354465.db2.gz	KWZWAXKMKFYXPO-HNNXBMFYSA-N	1	0	385.380	1.332	50	5		GDBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OC[C@@H](O)C[NH+]1CCCC1	ZINC000008156434	221029118	/nfs/dbraw/zinc/02/91/18/221029118.db2.gz	UDIIDIJSTCYEIE-AWEZNQCLSA-N	1	0	399.469	1.215	50	5		GDBARO
O=[N+]([O-])c1c2nonc2c(N2CC[NH+](C3CCCCC3)CC2)cc1NCCO	ZINC000004668316	570814718	/nfs/dbraw/zinc/81/47/18/570814718.db2.gz	GKBWCYYRSPBQQM-UHFFFAOYSA-N	1	0	390.444	1.990	50	5		GDBARO
C[C@H]1CN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C[C@H](C)[NH+]1C	ZINC000170597579	570855518	/nfs/dbraw/zinc/85/55/18/570855518.db2.gz	IEUADSVNLDSMTA-STQMWFEESA-N	1	0	376.413	1.834	50	5		GDBARO
C[C@@H]1CN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C[C@@H](C)[NH+]1C	ZINC000170597580	570855587	/nfs/dbraw/zinc/85/55/87/570855587.db2.gz	IEUADSVNLDSMTA-CHWSQXEVSA-N	1	0	376.413	1.834	50	5		GDBARO
COC(=O)COc1c(Br)cccc1C[N+]12CC3CN(CN(C3)C1)C2	ZINC000019324314	530567669	/nfs/dbraw/zinc/56/76/69/530567669.db2.gz	GBHZKMBUFZFWTJ-UHFFFAOYSA-N	1	0	397.293	1.451	50	5		GDBARO
C[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	ZINC000247986719	570434038	/nfs/dbraw/zinc/43/40/38/570434038.db2.gz	ZPHWWXPGFONSCT-NBFIXFRYSA-N	1	0	392.371	1.540	50	5		GDBARO
COc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1	ZINC000048605006	570253224	/nfs/dbraw/zinc/25/32/24/570253224.db2.gz	BGAJKSRJXKAIMG-UHFFFAOYSA-N	1	0	378.429	1.967	50	5		GDBARO
NS(=O)(=O)c1cccc(NC2CC[NH+](Cc3cccnc3)CC2)c1[N+](=O)[O-]	ZINC000170616202	570873920	/nfs/dbraw/zinc/87/39/20/570873920.db2.gz	DIOQLXWRVISMGC-UHFFFAOYSA-N	1	0	391.453	1.714	50	5		GDBARO
O=C1[C@H]2CCCN2C(=O)N1CCC[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000004661377	570811608	/nfs/dbraw/zinc/81/16/08/570811608.db2.gz	UINIZMWHKSTUGR-QGZVFWFLSA-N	1	0	387.440	1.534	50	5		GDBARO
COc1ccccc1[C@@H](CNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])[NH+](C)C	ZINC000012521935	570828040	/nfs/dbraw/zinc/82/80/40/570828040.db2.gz	FOPSVTPORUETIC-MRXNPFEDSA-N	1	0	394.453	1.966	50	5		GDBARO
C[C@H]1CCCN(S(=O)(=O)c2ccc(N3CCN(C)CC3)c([N+](=O)[O-])c2)C1	ZINC000015173510	570786578	/nfs/dbraw/zinc/78/65/78/570786578.db2.gz	QUJKLYHJOXGERH-AWEZNQCLSA-N	1	0	382.486	1.767	50	5		GDBARO
CC[NH+](CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2C[C@H](C)O[C@@H](C)C2)n1	ZINC000005219441	220845917	/nfs/dbraw/zinc/84/59/17/220845917.db2.gz	NANWNXWJRQAMML-STQMWFEESA-N	1	0	381.481	1.724	50	5		GDBARO
O=C1[C@H]([NH2+][C@@H]2CCCC[C@@H]2N2CCOCC2)CCN1c1cccc([N+](=O)[O-])c1	ZINC000170089249	570804745	/nfs/dbraw/zinc/80/47/45/570804745.db2.gz	FNZBRMAEZIIIOW-QRVBRYPASA-N	1	0	388.468	1.933	50	5		GDBARO
CNc1ccc(C(=O)NCc2ccnc(N3CC[NH+](C)CC3)c2)cc1[N+](=O)[O-]	ZINC000047672165	570214182	/nfs/dbraw/zinc/21/41/82/570214182.db2.gz	JXBRWPXFPKIIMR-UHFFFAOYSA-N	1	0	384.440	1.713	50	5		GDBARO
CC[NH+](CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2C[C@@H](C)O[C@@H](C)C2)n1	ZINC000005219437	570513657	/nfs/dbraw/zinc/51/36/57/570513657.db2.gz	NANWNXWJRQAMML-BETUJISGSA-N	1	0	381.481	1.724	50	5		GDBARO
CCC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1	ZINC000008051120	534932916	/nfs/dbraw/zinc/93/29/16/534932916.db2.gz	OPMWHGMADDQPEY-UHFFFAOYSA-N	1	0	398.485	1.148	50	5		GDBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1OCC[NH+]1CCCCC1	ZINC000007988435	221021699	/nfs/dbraw/zinc/02/16/99/221021699.db2.gz	UGZHQIZOWKHBOP-UHFFFAOYSA-N	1	0	399.469	1.480	50	5		GDBARO
O=C1C[C@@H]2O[C@H]([N+](=O)[O-])C=C3C[N@H+]4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	ZINC000071782841	222197793	/nfs/dbraw/zinc/19/77/93/222197793.db2.gz	PRXAMJZPVTYMEL-XGQIMFJTSA-N	1	0	379.416	1.695	50	5		GDBARO
COc1ccccc1[C@H](CNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])[NH+](C)C	ZINC000012521936	570828281	/nfs/dbraw/zinc/82/82/81/570828281.db2.gz	FOPSVTPORUETIC-INIZCTEOSA-N	1	0	394.453	1.966	50	5		GDBARO
C[C@@H]1CN(C(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)C[C@H](C)[N@H+]1C	ZINC000170597578	570855562	/nfs/dbraw/zinc/85/55/62/570855562.db2.gz	IEUADSVNLDSMTA-BETUJISGSA-N	1	0	376.413	1.834	50	5		GDBARO