smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCNc1ccc(C(=O)NC[C@H](c2cccs2)[NH+]2CCCC2)cc1[N+](=O)[O-]	ZINC000032762083	523962457	/nfs/dbraw/zinc/96/24/57/523962457.db2.gz	NGVJRHQTECFQJU-GOSISDBHSA-N	1	0	418.519	3.282	50	5		HGBARO
Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1	ZINC000032928379	525079095	/nfs/dbraw/zinc/07/90/95/525079095.db2.gz	QMVPCMMBPZCDEG-UHFFFAOYSA-N	1	0	420.473	3.093	50	5		HGBARO
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12)N1CCCC1	ZINC000104919743	560856836	/nfs/dbraw/zinc/85/68/36/560856836.db2.gz	CVJXMNFDINJMNG-FYYLOGMGSA-N	1	0	420.513	3.080	50	5		HGBARO
Cc1n[nH]c(C(=O)N[C@H](c2ccc(F)c(F)c2)C(C)(C)[NH+]2CCCC2)c1[N+](=O)[O-]	ZINC000096011862	568684239	/nfs/dbraw/zinc/68/42/39/568684239.db2.gz	IJDBGDRZVDQXTP-QGZVFWFLSA-N	1	0	407.421	3.250	50	5		HGBARO
CC[NH+]1CCN(c2ccccc2NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)CC1	ZINC000021890273	568759046	/nfs/dbraw/zinc/75/90/46/568759046.db2.gz	CKRXXYGUOURKGC-UHFFFAOYSA-N	1	0	418.519	3.154	50	5		HGBARO
CC(C)C[C@H](CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])[NH+](C)C	ZINC000012545911	568850434	/nfs/dbraw/zinc/85/04/34/568850434.db2.gz	KEVBCOXWCNOPOM-MRXNPFEDSA-N	1	0	412.556	3.158	50	5		HGBARO
CC[NH+](CC)C[C@@H](C)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]	ZINC000057993265	568873371	/nfs/dbraw/zinc/87/33/71/568873371.db2.gz	FUXUPVXROXHCSN-MRXNPFEDSA-N	1	0	412.556	3.302	50	5		HGBARO
CC(C)C[C@](C)(CNC(=O)OC(C)(C)C)[NH2+]CC(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000084456911	568949281	/nfs/dbraw/zinc/94/92/81/568949281.db2.gz	NDLBXXOPIMIUHG-HXUWFJFHSA-N	1	0	408.499	3.452	50	5		HGBARO
COc1ccc(OC)c(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c1	ZINC000001781936	569052723	/nfs/dbraw/zinc/05/27/23/569052723.db2.gz	ZGLIERRCDLFFFS-QGZVFWFLSA-N	1	0	414.478	3.388	50	5	biogenic	HGBARO
COc1ccc([C@@H](O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1OC	ZINC000001832913	569056322	/nfs/dbraw/zinc/05/63/22/569056322.db2.gz	BJWHKKNMUOMXBE-IRXDYDNUSA-N	1	0	416.494	3.238	50	5	biogenic	HGBARO
COc1ccccc1[C@H]1OC(=O)C[C@H]1C(=O)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12	ZINC000252460750	569286706	/nfs/dbraw/zinc/28/67/06/569286706.db2.gz	HWQOIKLWBXMRDS-YIDHPNLISA-N	1	0	402.511	3.252	50	5	biogenic	HGBARO
O=C(c1cc([N+](=O)[O-])ccc1Oc1ccccc1)N1CC[NH+](C[C@H]2CCOC2)CC1	ZINC000079018945	569424120	/nfs/dbraw/zinc/42/41/20/569424120.db2.gz	BOALBZXMKKCWMT-QGZVFWFLSA-N	1	0	411.458	3.181	50	5		HGBARO
COCCNc1ccc(C(=O)NC[C@@H](c2cccs2)[NH+]2CCCC2)cc1[N+](=O)[O-]	ZINC000032762084	523962730	/nfs/dbraw/zinc/96/27/30/523962730.db2.gz	NGVJRHQTECFQJU-SFHVURJKSA-N	1	0	418.519	3.282	50	5		HGBARO
COc1ccccc1[C@@H]1OC(=O)C[C@H]1C(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12	ZINC000252441136	524762331	/nfs/dbraw/zinc/76/23/31/524762331.db2.gz	HWQOIKLWBXMRDS-YSIBLPFHSA-N	1	0	402.511	3.252	50	5	biogenic	HGBARO
Cc1nn(CC(=O)NCc2ccc(C[NH+]3C[C@H](C)C[C@@H](C)C3)cc2)c(C)c1[N+](=O)[O-]	ZINC000048310456	568436625	/nfs/dbraw/zinc/43/66/25/568436625.db2.gz	MCGMEBJINHXDQE-HZPDHXFCSA-N	1	0	413.522	3.202	50	5		HGBARO
O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCC1([NH+]2CCCCC2)CCCCC1	ZINC000022189682	568765324	/nfs/dbraw/zinc/76/53/24/568765324.db2.gz	KWIPMXBFDVWFNV-UHFFFAOYSA-N	1	0	416.522	3.020	50	5		HGBARO
C[NH+](C)Cc1cccc(CNc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])c1	ZINC000012545318	568850267	/nfs/dbraw/zinc/85/02/67/568850267.db2.gz	BXXNSKDDANVPSS-UHFFFAOYSA-N	1	0	420.535	3.345	50	5		HGBARO
COc1c2c(cc3c1[C@H](CC(=O)c1ccc4c(c1)OCCO4)[N+](C)(C)CC3)OCO2	ZINC000001828435	569056267	/nfs/dbraw/zinc/05/62/67/569056267.db2.gz	JULAHYUGRLGPAM-INIZCTEOSA-N	1	0	412.462	3.142	50	5	biogenic	HGBARO
COc1ccc([C@H](O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1OC	ZINC000001832915	569056307	/nfs/dbraw/zinc/05/63/07/569056307.db2.gz	BJWHKKNMUOMXBE-DLBZAZTESA-N	1	0	416.494	3.238	50	5	biogenic	HGBARO
COCOc1cc([N+](=O)[O-])c(C(=O)NC[C@@H](C(C)C)[NH+]2CCC(C)CC2)cc1OC	ZINC000170595917	569241528	/nfs/dbraw/zinc/24/15/28/569241528.db2.gz	BXKFDZGKAMEMGI-SFHVURJKSA-N	1	0	423.510	3.072	50	5		HGBARO
COc1ccc([C@@H](CNC(=O)COc2ccccc2[N+](=O)[O-])[NH+]2CCCCC2)cc1	ZINC000012062530	569399511	/nfs/dbraw/zinc/39/95/11/569399511.db2.gz	FGDWJXVKAMKECD-HXUWFJFHSA-N	1	0	413.474	3.326	50	5		HGBARO
C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc2ccccc21	ZINC000010333604	571300579	/nfs/dbraw/zinc/30/05/79/571300579.db2.gz	RYLLLUGJXUEGBO-FQEVSTJZSA-N	1	0	424.432	3.245	50	5		HGBARO
C[NH+](C)[C@H](CNC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1cccc2ccccc21	ZINC000010333831	571300644	/nfs/dbraw/zinc/30/06/44/571300644.db2.gz	YSIJZAJANONUMS-HXUWFJFHSA-N	1	0	406.442	3.106	50	5		HGBARO
CCC(CC)[C@@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])[NH+]1CCCC1	ZINC000032829319	521605057	/nfs/dbraw/zinc/60/50/57/521605057.db2.gz	ALHMDQSLSNQFSP-OAQYLSRUSA-N	1	0	418.538	3.380	50	5		HGBARO
CC(C)(C)C(=O)OC[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1	ZINC000003032051	557782899	/nfs/dbraw/zinc/78/28/99/557782899.db2.gz	ZTRZSDCJEDJWBD-UHFFFAOYSA-N	1	0	414.522	3.089	50	5		HGBARO
O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1c[nH]nc1-c1ccc([N+](=O)[O-])cc1	ZINC000072329428	559177277	/nfs/dbraw/zinc/17/72/77/559177277.db2.gz	JMPDFNDJXKTCTL-UHFFFAOYSA-N	1	0	405.458	3.379	50	5		HGBARO
COc1ccc([C@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2C(=O)C[NH+]2CCCC2)cc1	ZINC000058268805	568907177	/nfs/dbraw/zinc/90/71/77/568907177.db2.gz	VJRSFDFSXSCQOA-OAQYLSRUSA-N	1	0	408.458	3.377	50	5		HGBARO
COC(=O)c1c(NC(=O)c2ccc([N+](=O)[O-])o2)sc2c1CC(C)(C)[NH2+]C2(C)C	ZINC000004275275	568962280	/nfs/dbraw/zinc/96/22/80/568962280.db2.gz	QIUQCVNDQHVRKP-UHFFFAOYSA-N	1	0	407.448	3.448	50	5		HGBARO
CCOC(=O)C1=C(C[NH+](C(C)C)C(C)C)N(C)C(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000055246622	569396223	/nfs/dbraw/zinc/39/62/23/569396223.db2.gz	AHUHMRQRLZOEJP-LJQANCHMSA-N	1	0	418.494	3.227	50	5		HGBARO
O=C(c1cc([N+](=O)[O-])ccc1Oc1ccccc1)N1CC[NH+](C[C@@H]2CCOC2)CC1	ZINC000079018943	569424114	/nfs/dbraw/zinc/42/41/14/569424114.db2.gz	BOALBZXMKKCWMT-KRWDZBQOSA-N	1	0	411.458	3.181	50	5		HGBARO
O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)Nc1ccc([N+](=O)[O-])cc1	ZINC000004126161	132271876	/nfs/dbraw/zinc/27/18/76/132271876.db2.gz	OJMCRNNZWOYFQJ-UHFFFAOYSA-N	1	0	401.442	3.068	50	5		HGBARO
C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)c2n[nH]c3ccc([N+](=O)[O-])cc32)CC1	ZINC000032332187	523925147	/nfs/dbraw/zinc/92/51/47/523925147.db2.gz	OIXXGBDGLSZQTK-UHFFFAOYSA-N	1	0	414.853	3.129	50	5		HGBARO
O=C(CN1CCC[N@H+](Cc2ccccc2)CC1)Nc1ccc([N+](=O)[O-])cc1Cl	ZINC000014813099	560852449	/nfs/dbraw/zinc/85/24/49/560852449.db2.gz	HDFQJYBEGUHZNL-UHFFFAOYSA-N	1	0	402.882	3.395	50	5		HGBARO
CC[N@H+](CCC1CCN(c2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])CC1)CC1CC1	ZINC000095458050	568618622	/nfs/dbraw/zinc/61/86/22/568618622.db2.gz	WCEQBQHEGLHNPO-UHFFFAOYSA-N	1	0	409.552	3.337	50	5		HGBARO
O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12)N1CCCC1	ZINC000096457226	568754069	/nfs/dbraw/zinc/75/40/69/568754069.db2.gz	CVJXMNFDINJMNG-GMAHTHKFSA-N	1	0	420.513	3.080	50	5		HGBARO
CC(C)[C@H](CNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])[NH+]1CCCC1	ZINC000012522940	568842309	/nfs/dbraw/zinc/84/23/09/568842309.db2.gz	AXUXTPWBBFFWLQ-SFHVURJKSA-N	1	0	412.556	3.204	50	5		HGBARO
CCOc1cc(C(=O)NC[C@H](c2cccc(F)c2)[NH+](C)C)c([N+](=O)[O-])cc1OC	ZINC000012776379	568954747	/nfs/dbraw/zinc/95/47/47/568954747.db2.gz	UYQVTXMRFBNXQC-QGZVFWFLSA-N	1	0	405.426	3.174	50	5		HGBARO
C[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)[C@@H](c1ccccc1)N1CC[NH+](C)CC1	ZINC000004270912	568956772	/nfs/dbraw/zinc/95/67/72/568956772.db2.gz	TVKBNPXOSYBYAA-JXFKEZNVSA-N	1	0	413.547	3.258	50	5		HGBARO
COc1cccc(OC)c1C(=O)C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C	ZINC000001830714	569056342	/nfs/dbraw/zinc/05/63/42/569056342.db2.gz	VQXKDMFPSLKITC-HNNXBMFYSA-N	1	0	414.478	3.388	50	5	biogenic	HGBARO
COc1ccc([C@H](O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1OC	ZINC000001832914	569056350	/nfs/dbraw/zinc/05/63/50/569056350.db2.gz	BJWHKKNMUOMXBE-IAGOWNOFSA-N	1	0	416.494	3.238	50	5	biogenic	HGBARO
CC[C@H](C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12	ZINC000035870407	569063952	/nfs/dbraw/zinc/06/39/52/569063952.db2.gz	YYRJTCMUCLUMSE-PAXLWEDBSA-N	1	0	400.523	3.115	50	5		HGBARO
CC[NH+](CC)CCN(C)c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1[N+](=O)[O-]	ZINC000245343668	571226092	/nfs/dbraw/zinc/22/60/92/571226092.db2.gz	VRJTYGPXRYKAQI-IAGOWNOFSA-N	1	0	402.495	3.052	50	5		HGBARO
C[NH+](C)CCN(C(=O)c1ccc([N+](=O)[O-])s1)c1nc2cc3c(cc2s1)OCO3	ZINC000010065943	571294725	/nfs/dbraw/zinc/29/47/25/571294725.db2.gz	SEUJYQGXVCMFPY-UHFFFAOYSA-N	1	0	420.472	3.203	50	5		HGBARO
C[NH+](C)C1(CNc2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CCCC1	ZINC000032916205	524037992	/nfs/dbraw/zinc/03/79/92/524037992.db2.gz	GRYVUXGQZAPZLT-UHFFFAOYSA-N	1	0	424.567	3.446	50	5		HGBARO
COc1ccccc1[C@@H](CNC(=O)c1cc(C)cc([N+](=O)[O-])c1N)[NH+]1CCCCC1	ZINC000062640092	560636684	/nfs/dbraw/zinc/63/66/84/560636684.db2.gz	KAFPVQLESKUFPN-LJQANCHMSA-N	1	0	412.490	3.451	50	5		HGBARO
C[NH+](C)[C@H](CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])c1ccco1	ZINC000005698989	560789738	/nfs/dbraw/zinc/78/97/38/560789738.db2.gz	FYQHUTOJHZTAQC-GOSISDBHSA-N	1	0	422.507	3.077	50	5		HGBARO
COc1ccc(OC)c([N+]2=C3CCCCCN3[C@@](O)(c3ccc([N+](=O)[O-])cc3)C2)c1	ZINC000002974549	568831536	/nfs/dbraw/zinc/83/15/36/568831536.db2.gz	IQBAICXSMZMOOM-QFIPXVFZSA-N	1	0	412.466	3.262	50	5		HGBARO
CC(=O)N1CCC([NH2+][C@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)CC1	ZINC000015501083	568940183	/nfs/dbraw/zinc/94/01/83/568940183.db2.gz	LZFSYWKVZJYCMX-NRFANRHFSA-N	1	0	410.474	3.184	50	5		HGBARO
CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1O	ZINC000067351052	571081552	/nfs/dbraw/zinc/08/15/52/571081552.db2.gz	XTFVUJMWJZYJPC-UHFFFAOYSA-N	1	0	401.419	3.051	50	5		HGBARO
C[NH+]1CCN([C@@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccc(F)cc2)CC1	ZINC000009740476	571283375	/nfs/dbraw/zinc/28/33/75/571283375.db2.gz	XXOOBJOLFDFKDF-IBGZPJMESA-N	1	0	420.872	3.106	50	5		HGBARO
C[NH+]1CCN(c2ccccc2NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1	ZINC000004688523	536424913	/nfs/dbraw/zinc/42/49/13/536424913.db2.gz	XXUBLUUZEVGFPN-UHFFFAOYSA-N	1	0	409.490	3.199	50	5		HGBARO
CCN(CC)S(=O)(=O)c1ccc(NC[C@@H](CC(C)C)[NH+](C)C)c([N+](=O)[O-])c1	ZINC000023887543	559181434	/nfs/dbraw/zinc/18/14/34/559181434.db2.gz	CQYAACYYUDVMTI-OAHLLOKOSA-N	1	0	400.545	3.014	50	5		HGBARO
Cc1ccccc1N1CC[NH+]([C@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1	ZINC000034676438	568725959	/nfs/dbraw/zinc/72/59/59/568725959.db2.gz	AQVXRVNUHIBDRN-NRFANRHFSA-N	1	0	408.502	3.330	50	5		HGBARO
CCN(CC)S(=O)(=O)c1ccc(NC2CC(C)(C)[NH2+]C(C)(C)C2)c([N+](=O)[O-])c1	ZINC000022357230	568766974	/nfs/dbraw/zinc/76/69/74/568766974.db2.gz	QDPLDHQZGSEXIF-UHFFFAOYSA-N	1	0	412.556	3.346	50	5		HGBARO
CC(C)C[C@@H](CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])[NH+](C)C	ZINC000012545910	568850419	/nfs/dbraw/zinc/85/04/19/568850419.db2.gz	KEVBCOXWCNOPOM-INIZCTEOSA-N	1	0	412.556	3.158	50	5		HGBARO
C[NH+](C)C[C@@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](O)c1ccccc1	ZINC000058145380	568891748	/nfs/dbraw/zinc/89/17/48/568891748.db2.gz	XMLZHAIVQDTSHD-KDOFPFPSSA-N	1	0	406.870	3.281	50	5		HGBARO
C[NH+](C)C1(CNC(=O)N2CCN(c3ccccc3[N+](=O)[O-])CC2)CCCCCC1	ZINC000026252238	569030691	/nfs/dbraw/zinc/03/06/91/569030691.db2.gz	LWGLIXQPJDDEAJ-UHFFFAOYSA-N	1	0	403.527	3.081	50	5		HGBARO
COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CCC[N@H+](CC2CCCCC2)CC1	ZINC000054318052	569070818	/nfs/dbraw/zinc/07/08/18/569070818.db2.gz	FTXVASCLUAHKNY-UHFFFAOYSA-N	1	0	404.511	3.130	50	5		HGBARO
O=C1C[C@H]([NH2+]CCc2c[nH]c3ccc(Cl)cc23)C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000018240746	569414055	/nfs/dbraw/zinc/41/40/55/569414055.db2.gz	DSCPAFUZLWHFBF-SFHVURJKSA-N	1	0	412.833	3.194	50	5		HGBARO
CC[NH+](CC)CCN(Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]	ZINC000079076440	569426981	/nfs/dbraw/zinc/42/69/81/569426981.db2.gz	RVOJPMNLWAYUPB-UHFFFAOYSA-N	1	0	405.520	3.347	50	5		HGBARO
CC1CCN(S(=O)(=O)c2ccc(NCCC[NH+]3CCCCC3)c([N+](=O)[O-])c2)CC1	ZINC000009376583	571252915	/nfs/dbraw/zinc/25/29/15/571252915.db2.gz	KFIQDOSTPPXPBS-UHFFFAOYSA-N	1	0	424.567	3.303	50	5		HGBARO
COc1cc(C(=O)NCC(C)(C)[N@@H+]2CCc3ccccc3C2)c([N+](=O)[O-])cc1OC	ZINC000025459547	522102164	/nfs/dbraw/zinc/10/21/64/522102164.db2.gz	KDGKQVIKUZGPRZ-UHFFFAOYSA-N	1	0	413.474	3.179	50	5		HGBARO
COc1ccccc1N1CC[NH+](C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)CC1	ZINC000001143592	537068114	/nfs/dbraw/zinc/06/81/14/537068114.db2.gz	WAYSXSPPLWBABR-UHFFFAOYSA-N	1	0	410.518	3.390	50	5		HGBARO
C[NH+](C)CCCN(Cc1ccc(Cl)c(Cl)c1)C(=O)Cn1cc([N+](=O)[O-])cn1	ZINC000048332801	568439292	/nfs/dbraw/zinc/43/92/92/568439292.db2.gz	RGWNQELSQAQXRN-UHFFFAOYSA-N	1	0	414.293	3.079	50	5		HGBARO
Cc1cccc(C)c1N1CC[NH+](CC[C@@H]2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1	ZINC000052525215	568769262	/nfs/dbraw/zinc/76/92/62/568769262.db2.gz	OKCKWRUPHWZSTL-IBGZPJMESA-N	1	0	410.474	3.123	50	5		HGBARO
CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12	ZINC000015996489	569025319	/nfs/dbraw/zinc/02/53/19/569025319.db2.gz	ZNOADRSMXVDYKA-PLACYPQZSA-N	1	0	417.421	3.008	50	5		HGBARO
COc1ccccc1[C@@H]1OC(=O)C[C@H]1C(=O)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12	ZINC000252441134	569285612	/nfs/dbraw/zinc/28/56/12/569285612.db2.gz	HWQOIKLWBXMRDS-TUNHPGHQSA-N	1	0	402.511	3.252	50	5	biogenic	HGBARO
CCOC(=O)C1=C(C[NH+](C(C)C)C(C)C)N(C)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000055246624	569396232	/nfs/dbraw/zinc/39/62/32/569396232.db2.gz	AHUHMRQRLZOEJP-IBGZPJMESA-N	1	0	418.494	3.227	50	5		HGBARO
C[NH+](C)CC(C)(C)CNc1ccc(S(=O)(=O)Nc2ccccc2)cc1[N+](=O)[O-]	ZINC000013038957	569407601	/nfs/dbraw/zinc/40/76/01/569407601.db2.gz	CBDYVRBGQPRSEF-UHFFFAOYSA-N	1	0	406.508	3.395	50	5		HGBARO
CCC(CC)[C@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])[NH+]1CCCC1	ZINC000032829323	521618638	/nfs/dbraw/zinc/61/86/38/521618638.db2.gz	ALHMDQSLSNQFSP-NRFANRHFSA-N	1	0	418.538	3.380	50	5		HGBARO
C[NH+](C)[C@@H](CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])c1ccco1	ZINC000005698988	560789653	/nfs/dbraw/zinc/78/96/53/560789653.db2.gz	FYQHUTOJHZTAQC-SFHVURJKSA-N	1	0	422.507	3.077	50	5		HGBARO
Cc1nn(CC(=O)NCc2ccccc2C[NH+]2C[C@@H](C)C[C@H](C)C2)c(C)c1[N+](=O)[O-]	ZINC000048345235	568440953	/nfs/dbraw/zinc/44/09/53/568440953.db2.gz	SPAPEEXDSVEILD-HOTGVXAUSA-N	1	0	413.522	3.202	50	5		HGBARO
Cc1ccc(CNC(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CC[NH2+]CC2)cc1	ZINC000020941122	568652572	/nfs/dbraw/zinc/65/25/72/568652572.db2.gz	FDCYEYKUJFIWAO-UHFFFAOYSA-N	1	0	419.485	3.486	50	5		HGBARO
CCN(CC)S(=O)(=O)c1ccc(NCCC[NH2+]C2CCCCC2)c([N+](=O)[O-])c1	ZINC000012536549	568845652	/nfs/dbraw/zinc/84/56/52/568845652.db2.gz	LWIVQNSXAUCQRR-UHFFFAOYSA-N	1	0	412.556	3.350	50	5		HGBARO
CC(C)C[C@@H](CNc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])[NH+]1CCCC1	ZINC000012562684	568858878	/nfs/dbraw/zinc/85/88/78/568858878.db2.gz	HVYZBZNUTJEKMI-INIZCTEOSA-N	1	0	412.556	3.204	50	5		HGBARO
COc1ccc(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(O)c1	ZINC000001279996	568910324	/nfs/dbraw/zinc/91/03/24/568910324.db2.gz	YXOQQELLLVAKEN-INIZCTEOSA-O	1	0	400.451	3.085	50	5	biogenic	HGBARO
CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12	ZINC000169677332	569125363	/nfs/dbraw/zinc/12/53/63/569125363.db2.gz	DCUPWDOSDJOORF-GGAORHGYSA-N	1	0	422.529	3.230	50	5		HGBARO
Cc1cc2oc3c(c(=O)c2cc1C)[C@@H](c1cccc([N+](=O)[O-])c1)N(CC[NH+](C)C)C3=O	ZINC000008549536	571078054	/nfs/dbraw/zinc/07/80/54/571078054.db2.gz	JSPNDSSCHDJZKE-HXUWFJFHSA-N	1	0	421.453	3.425	50	5		HGBARO
Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)[NH+](C)C	ZINC000010333834	571300676	/nfs/dbraw/zinc/30/06/76/571300676.db2.gz	DOKXZDNTPFPYJM-NRFANRHFSA-N	1	0	420.469	3.414	50	5		HGBARO
COc1ccc(C)c2sc(N(CC[NH+](C)C)C(=O)c3ccc([N+](=O)[O-])o3)nc21	ZINC000004359410	558451695	/nfs/dbraw/zinc/45/16/95/558451695.db2.gz	NSEPJAJNPFWLSV-UHFFFAOYSA-N	1	0	404.448	3.323	50	5		HGBARO
O=[N+]([O-])c1cccc(OC[C@@H](O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1	ZINC000025230045	568760320	/nfs/dbraw/zinc/76/03/20/568760320.db2.gz	OUEVNJFJTWRQDM-AZUAARDMSA-N	1	0	414.458	3.333	50	5		HGBARO
CC1(C)CC(NC(=O)c2cnn3c2nccc3-c2cccc([N+](=O)[O-])c2)CC(C)(C)[NH2+]1	ZINC000002798268	568810679	/nfs/dbraw/zinc/81/06/79/568810679.db2.gz	IQQJTTXQSPQKGF-UHFFFAOYSA-N	1	0	422.489	3.344	50	5		HGBARO
CC(C)C[C@H](CNc1ccc(S(=O)(=O)NC(C)C)cc1[N+](=O)[O-])[NH+]1CCCC1	ZINC000012562686	568858885	/nfs/dbraw/zinc/85/88/85/568858885.db2.gz	HVYZBZNUTJEKMI-MRXNPFEDSA-N	1	0	412.556	3.204	50	5		HGBARO
CC(C)[C@H](CNc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-])[NH+](C)C	ZINC000012562834	568859069	/nfs/dbraw/zinc/85/90/69/568859069.db2.gz	GCIKPXYIKVDTBR-IBGZPJMESA-N	1	0	412.556	3.014	50	5		HGBARO
CC(C)[C@@H](CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])[NH+]1CCCC1	ZINC000012607491	568871395	/nfs/dbraw/zinc/87/13/95/568871395.db2.gz	QDENKAGNLBUXRB-HXUWFJFHSA-N	1	0	424.567	3.302	50	5		HGBARO
CC[NH+]1CCC(N(C)c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1	ZINC000012644515	568885582	/nfs/dbraw/zinc/88/55/82/568885582.db2.gz	HYTDOAQENJRIAG-UHFFFAOYSA-N	1	0	424.567	3.080	50	5		HGBARO
COc1ccccc1C[C@H](O)C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C	ZINC000001317974	568913939	/nfs/dbraw/zinc/91/39/39/568913939.db2.gz	BZZSAOAUTFSBKG-ZWKOTPCHSA-N	1	0	400.495	3.100	50	5	biogenic	HGBARO
COc1c2c(cc3c1[C@@H](CC(=O)c1ccc4c(c1)OCCO4)[N+](C)(C)CC3)OCO2	ZINC000004029128	568934239	/nfs/dbraw/zinc/93/42/39/568934239.db2.gz	JULAHYUGRLGPAM-MRXNPFEDSA-N	1	0	412.462	3.142	50	5	biogenic	HGBARO
C[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)[C@H](c1ccccc1)N1CC[NH+](C)CC1	ZINC000004270915	568956858	/nfs/dbraw/zinc/95/68/58/568956858.db2.gz	TVKBNPXOSYBYAA-OXJNMPFZSA-N	1	0	413.547	3.258	50	5		HGBARO
Cc1cc([N+](=O)[O-])ccc1NC(=O)CC[N@@H+](C)Cc1ccccc1N1CCOCC1	ZINC000026336465	569031325	/nfs/dbraw/zinc/03/13/25/569031325.db2.gz	ZCZGQGISAQJZFN-UHFFFAOYSA-N	1	0	412.490	3.200	50	5		HGBARO
Cc1c(NC(=O)CC[NH+]2CCC(NC(=O)c3ccccc3)CC2)cccc1[N+](=O)[O-]	ZINC000026342426	569031380	/nfs/dbraw/zinc/03/13/80/569031380.db2.gz	RETNBGHTANDXJM-UHFFFAOYSA-N	1	0	410.474	3.126	50	5		HGBARO
CC[C@H](C)NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12	ZINC000169681796	569127706	/nfs/dbraw/zinc/12/77/06/569127706.db2.gz	YYRJTCMUCLUMSE-ZRCAFCQKSA-N	1	0	400.523	3.115	50	5		HGBARO
CC(C)(CO)[NH2+]CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000036393665	569168421	/nfs/dbraw/zinc/16/84/21/569168421.db2.gz	JNNLXSSGDMYYSX-FQEVSTJZSA-N	1	0	410.474	3.023	50	5		HGBARO
O=C1C[C@@H]([NH2+]CCc2c[nH]c3ccc(Cl)cc23)C(=O)N1c1ccc([N+](=O)[O-])cc1	ZINC000009669338	569393792	/nfs/dbraw/zinc/39/37/92/569393792.db2.gz	DSCPAFUZLWHFBF-GOSISDBHSA-N	1	0	412.833	3.194	50	5		HGBARO
COc1ccc([C@H](CNC(=O)COc2ccccc2[N+](=O)[O-])[NH+]2CCCCC2)cc1	ZINC000012062531	569399554	/nfs/dbraw/zinc/39/95/54/569399554.db2.gz	FGDWJXVKAMKECD-FQEVSTJZSA-N	1	0	413.474	3.326	50	5		HGBARO
Cc1cc2oc3c(c(=O)c2cc1C)[C@H](c1cccc([N+](=O)[O-])c1)N(CC[NH+](C)C)C3=O	ZINC000008549486	571078022	/nfs/dbraw/zinc/07/80/22/571078022.db2.gz	JSPNDSSCHDJZKE-FQEVSTJZSA-N	1	0	421.453	3.425	50	5		HGBARO
Cc1cc([N+](=O)[O-])ccc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)[NH+](C)C	ZINC000010333839	571300713	/nfs/dbraw/zinc/30/07/13/571300713.db2.gz	DOKXZDNTPFPYJM-OAQYLSRUSA-N	1	0	420.469	3.414	50	5		HGBARO
Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc12	ZINC000020114352	568589022	/nfs/dbraw/zinc/58/90/22/568589022.db2.gz	RIKDJQTWJQLYFR-UHFFFAOYSA-N	1	0	405.458	3.456	50	5		HGBARO
CC[NH+](CC)C[C@H](C)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1[N+](=O)[O-]	ZINC000057993268	568873331	/nfs/dbraw/zinc/87/33/31/568873331.db2.gz	FUXUPVXROXHCSN-INIZCTEOSA-N	1	0	412.556	3.302	50	5		HGBARO
CC(=O)N1CCC([NH2+][C@@H](C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)CC1	ZINC000015501081	558741664	/nfs/dbraw/zinc/74/16/64/558741664.db2.gz	LZFSYWKVZJYCMX-OAQYLSRUSA-N	1	0	410.474	3.184	50	5		HGBARO
CC(=O)[C@@H]1[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12	ZINC000016037572	558769781	/nfs/dbraw/zinc/76/97/81/558769781.db2.gz	NXDUPPXYZDNDIK-PLACYPQZSA-N	1	0	417.421	3.008	50	5		HGBARO
O=[N+]([O-])c1ccc(Cc2cc[n+](Cc3cc([N+](=O)[O-])cc4c3OCOC4)cc2)cc1	ZINC000005262208	560552947	/nfs/dbraw/zinc/55/29/47/560552947.db2.gz	JYZUWWBITSCETA-UHFFFAOYSA-N	1	0	408.390	3.296	50	5		HGBARO
Cc1ccccc1N1CC[NH+]([C@@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3)C2)CC1	ZINC000034676437	568725855	/nfs/dbraw/zinc/72/58/55/568725855.db2.gz	AQVXRVNUHIBDRN-OAQYLSRUSA-N	1	0	408.502	3.330	50	5		HGBARO
CC(C)(C)NS(=O)(=O)c1ccc(NCCC[NH2+]C2CCCCC2)c([N+](=O)[O-])c1	ZINC000012537233	568846000	/nfs/dbraw/zinc/84/60/00/568846000.db2.gz	ORGURUUYFJVCKJ-UHFFFAOYSA-N	1	0	412.556	3.396	50	5		HGBARO
C[NH+](C)C[C@@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](O)c1ccccc1	ZINC000058145367	568891718	/nfs/dbraw/zinc/89/17/18/568891718.db2.gz	XMLZHAIVQDTSHD-RDTXWAMCSA-N	1	0	406.870	3.281	50	5		HGBARO
COc1ccc(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(O)c1	ZINC000001279995	568910166	/nfs/dbraw/zinc/91/01/66/568910166.db2.gz	YXOQQELLLVAKEN-MRXNPFEDSA-O	1	0	400.451	3.085	50	5	biogenic	HGBARO
Cc1c(NC(=O)CC[N@@H+]2CCC[C@H](c3nnc4ccccn43)C2)cccc1[N+](=O)[O-]	ZINC000084041661	568933648	/nfs/dbraw/zinc/93/36/48/568933648.db2.gz	HPGGSPIVNDUCAM-INIZCTEOSA-N	1	0	408.462	3.154	50	5		HGBARO
CC(C)C[C@@](C)(CNC(=O)OC(C)(C)C)[NH2+]CC(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000084456909	568949290	/nfs/dbraw/zinc/94/92/90/568949290.db2.gz	NDLBXXOPIMIUHG-FQEVSTJZSA-N	1	0	408.499	3.452	50	5		HGBARO
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12)N1CCCC1	ZINC000169681915	569127863	/nfs/dbraw/zinc/12/78/63/569127863.db2.gz	CVJXMNFDINJMNG-GGAORHGYSA-N	1	0	420.513	3.080	50	5		HGBARO
O=C(C1CCN(c2ccccc2[N+](=O)[O-])CC1)N1CC[NH+](C2CCCCC2)CC1	ZINC000089814092	569266377	/nfs/dbraw/zinc/26/63/77/569266377.db2.gz	HREWKXALSRDEBE-UHFFFAOYSA-N	1	0	400.523	3.288	50	5		HGBARO
O=C(NCc1ccccc1C[NH+]1CCCCC1)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000010282017	571299297	/nfs/dbraw/zinc/29/92/97/571299297.db2.gz	DFYQIPUYHUPEQQ-UHFFFAOYSA-N	1	0	411.458	3.282	50	5		HGBARO
C[C@@H](NC(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2	ZINC000004688197	132283453	/nfs/dbraw/zinc/28/34/53/132283453.db2.gz	RYWQMHGZCLKYJN-LRYXAPPNSA-N	1	0	412.534	3.339	50	5		HGBARO
CC1CCN(S(=O)(=O)c2ccc(NCC3([NH+](C)C)CCCC3)c([N+](=O)[O-])c2)CC1	ZINC000032916206	521031227	/nfs/dbraw/zinc/03/12/27/521031227.db2.gz	BBEQFFHUNJKSOC-UHFFFAOYSA-N	1	0	424.567	3.302	50	5		HGBARO
COc1ccc2sc(N(CC[NH+](C)C)C(=O)c3cccc([N+](=O)[O-])c3)nc2c1	ZINC000005121499	559248573	/nfs/dbraw/zinc/24/85/73/559248573.db2.gz	NEESSVWPJNAZLT-UHFFFAOYSA-N	1	0	400.460	3.422	50	5		HGBARO
CC[NH+](CC)CCN(C)c1ccc(N2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1[N+](=O)[O-]	ZINC000020739007	568641233	/nfs/dbraw/zinc/64/12/33/568641233.db2.gz	VRJTYGPXRYKAQI-CALCHBBNSA-N	1	0	402.495	3.052	50	5		HGBARO
O=[N+]([O-])c1cccc(OC[C@H](O)C[N@@H+]2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1	ZINC000025230040	568760372	/nfs/dbraw/zinc/76/03/72/568760372.db2.gz	OUEVNJFJTWRQDM-UYAOXDASSA-N	1	0	414.458	3.333	50	5		HGBARO
COc1ccc(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1OC	ZINC000001791707	569053192	/nfs/dbraw/zinc/05/31/92/569053192.db2.gz	IIHNVNSPFZIINW-MRXNPFEDSA-N	1	0	414.478	3.388	50	5	biogenic	HGBARO
C[NH+]1CCN([C@H](CNC(=O)c2ccc([N+](=O)[O-])cc2Cl)c2ccc(F)cc2)CC1	ZINC000009740486	571283406	/nfs/dbraw/zinc/28/34/06/571283406.db2.gz	XXOOBJOLFDFKDF-LJQANCHMSA-N	1	0	420.872	3.106	50	5		HGBARO
C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1ccccc1[N+](=O)[O-])c1cccc2ccccc21	ZINC000010333750	571300729	/nfs/dbraw/zinc/30/07/29/571300729.db2.gz	WXWKYVUNHXRORZ-FQEVSTJZSA-N	1	0	406.442	3.106	50	5		HGBARO
C[C@]12CC3CC(NC(=O)c4ccc(N5CC[NH2+]CC5)c([N+](=O)[O-])c4)(C1)C[C@@](C)(C3)C2	ZINC000004688193	132283465	/nfs/dbraw/zinc/28/34/65/132283465.db2.gz	NZWRVXMQYHWDNI-QLOAFGCXSA-N	1	0	412.534	3.483	50	5		HGBARO
COc1ccccc1N1CC[NH+](C2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)CC1	ZINC000004600000	537068023	/nfs/dbraw/zinc/06/80/23/537068023.db2.gz	CNJOBTJGAOARBV-UHFFFAOYSA-N	1	0	410.518	3.390	50	5		HGBARO
COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CC[C@H]([N@H+](C)Cc2ccccc2)C1	ZINC000072308746	558771074	/nfs/dbraw/zinc/77/10/74/558771074.db2.gz	NTKUWGCNVGGSEE-IBGZPJMESA-N	1	0	412.490	3.138	50	5		HGBARO
CC1(C)CC(Nc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])CC(C)(C)[NH2+]1	ZINC000022357232	568766668	/nfs/dbraw/zinc/76/66/68/568766668.db2.gz	SKMYSZWSMNPMQM-UHFFFAOYSA-N	1	0	410.540	3.100	50	5		HGBARO
O=C1N=C2N(CC[NH+]3CCCCC3)c3ccccc3N2/C1=C\c1ccc([N+](=O)[O-])o1	ZINC000029747838	568828689	/nfs/dbraw/zinc/82/86/89/568828689.db2.gz	YDNKNLRLWFNANL-JXAWBTAJSA-N	1	0	407.430	3.237	50	5		HGBARO
CC(C)(C)NS(=O)(=O)c1ccc(NCCC[NH+]2CCCCCC2)c([N+](=O)[O-])c1	ZINC000012528129	568843877	/nfs/dbraw/zinc/84/38/77/568843877.db2.gz	HSPPLRVHJXSXRD-UHFFFAOYSA-N	1	0	412.556	3.350	50	5		HGBARO
CC1CC[NH+](Cc2ccc(CNS(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)CC1	ZINC000013013263	569050898	/nfs/dbraw/zinc/05/08/98/569050898.db2.gz	DSUXAMAFHUUBLS-UHFFFAOYSA-N	1	0	403.504	3.305	50	5		HGBARO
COc1ccccc1[C@@H]1OC(=O)C[C@@H]1C(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12	ZINC000252441135	569285576	/nfs/dbraw/zinc/28/55/76/569285576.db2.gz	HWQOIKLWBXMRDS-WYINNJGHSA-N	1	0	402.511	3.252	50	5		HGBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NCCC[NH+]1CCCC1	ZINC000032743571	527340336	/nfs/dbraw/zinc/34/03/36/527340336.db2.gz	SZJFDORRUCYBDT-UHFFFAOYSA-N	1	0	410.540	3.057	50	5		HGBARO
COc1ccc([N+](=O)[O-])cc1NC(=O)CCN1CC[C@@H]([N@H+](C)Cc2ccccc2)C1	ZINC000072308745	558771016	/nfs/dbraw/zinc/77/10/16/558771016.db2.gz	NTKUWGCNVGGSEE-LJQANCHMSA-N	1	0	412.490	3.138	50	5		HGBARO
Cc1nn(CC(=O)NCc2ccc(C[N@H+]3C[C@H](C)C[C@H](C)C3)cc2)c(C)c1[N+](=O)[O-]	ZINC000048310451	568436652	/nfs/dbraw/zinc/43/66/52/568436652.db2.gz	MCGMEBJINHXDQE-IYBDPMFKSA-N	1	0	413.522	3.202	50	5		HGBARO
Cc1ccc([C@@H](CNC(=O)c2cc([N+](=O)[O-])ccc2SCCO)[NH+](C)C)cc1	ZINC000095451488	568614686	/nfs/dbraw/zinc/61/46/86/568614686.db2.gz	YRQGPMWQXFPQBT-GOSISDBHSA-N	1	0	403.504	3.020	50	5		HGBARO
O=C(Nc1ccccc1C(=O)NCCC[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1	ZINC000004300282	568959633	/nfs/dbraw/zinc/95/96/33/568959633.db2.gz	NMYPVSNHRMVHNI-UHFFFAOYSA-N	1	0	410.474	3.453	50	5		HGBARO
CC[NH+](CC)CCOc1ccc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2C)cc1	ZINC000032925418	520698458	/nfs/dbraw/zinc/69/84/58/520698458.db2.gz	SAJFZLBXYUPFLM-UHFFFAOYSA-N	1	0	421.519	3.102	50	5		HGBARO
COc1ccccc1[C@@H]1OC(=O)C[C@@H]1C(=O)OC[C@@H]1CCC[N@@+]2(C)CCCC[C@H]12	ZINC000252441133	524762721	/nfs/dbraw/zinc/76/27/21/524762721.db2.gz	HWQOIKLWBXMRDS-OXPQSZPRSA-N	1	0	402.511	3.252	50	5		HGBARO
C[NH+]1CCN(c2ccc(NC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)cc2)CC1	ZINC000023133968	559017757	/nfs/dbraw/zinc/01/77/57/559017757.db2.gz	WHSUEXVLJPNHNP-UHFFFAOYSA-N	1	0	423.517	3.202	50	5		HGBARO
COc1ccc([C@@H]2CC(c3cccc([N+](=O)[O-])c3)=NN2C(=O)C[NH+]2CCCC2)cc1	ZINC000058268803	568907180	/nfs/dbraw/zinc/90/71/80/568907180.db2.gz	VJRSFDFSXSCQOA-NRFANRHFSA-N	1	0	408.458	3.377	50	5		HGBARO
O=C(NCc1ccc(C[NH+]2CCCCC2)cc1)c1cc2c(cc1[N+](=O)[O-])OCCO2	ZINC000016102920	569028905	/nfs/dbraw/zinc/02/89/05/569028905.db2.gz	TXAISEJYBRXMIA-UHFFFAOYSA-N	1	0	411.458	3.282	50	5		HGBARO
COc1ccc(OC)c(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c1	ZINC000001781937	569052737	/nfs/dbraw/zinc/05/27/37/569052737.db2.gz	ZGLIERRCDLFFFS-KRWDZBQOSA-N	1	0	414.478	3.388	50	5	biogenic	HGBARO
COCOc1cc([N+](=O)[O-])c(C(=O)NC[C@H](C(C)C)[NH+]2CCC(C)CC2)cc1OC	ZINC000170595918	569241529	/nfs/dbraw/zinc/24/15/29/569241529.db2.gz	BXKFDZGKAMEMGI-GOSISDBHSA-N	1	0	423.510	3.072	50	5		HGBARO
C[NH+](C)CCNC(=O)c1ccccc1NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	ZINC000010312751	571300114	/nfs/dbraw/zinc/30/01/14/571300114.db2.gz	LUTJEDNGAGKXLD-UHFFFAOYSA-N	1	0	422.441	3.399	50	5		HGBARO
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1	ZINC000004580657	558766716	/nfs/dbraw/zinc/76/67/16/558766716.db2.gz	YCBCGRHOQPVXRO-UHFFFAOYSA-N	1	0	419.547	3.178	50	5		HGBARO
O=[N+]([O-])c1cccc(OC[C@H](O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1	ZINC000247330340	558864179	/nfs/dbraw/zinc/86/41/79/558864179.db2.gz	OUEVNJFJTWRQDM-QUCCMNQESA-N	1	0	414.458	3.333	50	5		HGBARO
CC(C)[C@H](CNc1ccc(S(=O)(=O)N2CCCCC2)cc1[N+](=O)[O-])[NH+]1CCCC1	ZINC000012607493	568871386	/nfs/dbraw/zinc/87/13/86/568871386.db2.gz	QDENKAGNLBUXRB-FQEVSTJZSA-N	1	0	424.567	3.302	50	5		HGBARO
CC(C)(CO)[NH2+]CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000170618945	569248235	/nfs/dbraw/zinc/24/82/35/569248235.db2.gz	UMCOKQFDLBIQEL-FQEVSTJZSA-N	1	0	410.474	3.023	50	5		HGBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1NC1CC[NH+](C2CC2)CC1	ZINC000014327137	569259407	/nfs/dbraw/zinc/25/94/07/569259407.db2.gz	XAHPYZMUVBDWLY-UHFFFAOYSA-N	1	0	422.551	3.198	50	5		HGBARO
O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1ccc2nc3ccccc3c(=O)n2c1	ZINC000004659326	558872422	/nfs/dbraw/zinc/87/24/22/558872422.db2.gz	PSZAUBXQDMSKND-UHFFFAOYSA-N	1	0	412.493	3.242	50	5		HGBARO
O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C2CC[NH+](Cc3ccccc3)CC2)CC1	ZINC000004681495	558893481	/nfs/dbraw/zinc/89/34/81/558893481.db2.gz	XERCSJBANJOLLK-UHFFFAOYSA-N	1	0	408.502	3.017	50	5		HGBARO
COc1ccc([N+](=O)[O-])cc1NC(=O)CC[NH+]1CCN(C/C=C/c2ccccc2)CC1	ZINC000004724901	558923066	/nfs/dbraw/zinc/92/30/66/558923066.db2.gz	DEMHEOFCKITRMV-VMPITWQZSA-N	1	0	424.501	3.263	50	5		HGBARO
Nc1ccc([N+](=O)[O-])cc1C(=O)NCC1CC[NH+](Cc2ccccc2Cl)CC1	ZINC000097162887	558998188	/nfs/dbraw/zinc/99/81/88/558998188.db2.gz	VCKNHUVLRQHGLO-UHFFFAOYSA-N	1	0	402.882	3.472	50	5		HGBARO
COc1ccc([N+](=O)[O-])cc1NC(=O)CC[N@H+](C)CCc1ccc(OC)c(OC)c1	ZINC000004744614	559043657	/nfs/dbraw/zinc/04/36/57/559043657.db2.gz	WJCUWSOHNWUVDO-UHFFFAOYSA-N	1	0	417.462	3.124	50	5		HGBARO
O=C(NCCc1ccccc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CC[NH2+]CC1	ZINC000020941175	568652565	/nfs/dbraw/zinc/65/25/65/568652565.db2.gz	MASKZJRDQRJMGU-UHFFFAOYSA-N	1	0	419.485	3.220	50	5		HGBARO
COc1cccc(OC)c1C(=O)C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C	ZINC000001830713	568838230	/nfs/dbraw/zinc/83/82/30/568838230.db2.gz	VQXKDMFPSLKITC-OAHLLOKOSA-N	1	0	414.478	3.388	50	5	biogenic	HGBARO
C[C@H]1CCCC[N@@H+]1CCCNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]	ZINC000009118849	571224885	/nfs/dbraw/zinc/22/48/85/571224885.db2.gz	LJPYZBBTNGTTKX-HNNXBMFYSA-N	1	0	412.556	3.348	50	5		HGBARO
CC(C)[C@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])[NH+]1CCCCCC1	ZINC000032829336	519816180	/nfs/dbraw/zinc/81/61/80/519816180.db2.gz	IJAZTVONQUTYBL-NRFANRHFSA-N	1	0	418.538	3.380	50	5		HGBARO
CC[NH+](CC)[C@@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])CC(C)C	ZINC000032829346	520839570	/nfs/dbraw/zinc/83/95/70/520839570.db2.gz	GOMNYHXDHIBCHY-GOSISDBHSA-N	1	0	406.527	3.236	50	5		HGBARO
C[NH+](C)CCN(C(=O)c1cccc([N+](=O)[O-])c1)c1nc2cc3c(cc2s1)OCO3	ZINC000004359335	558451109	/nfs/dbraw/zinc/45/11/09/558451109.db2.gz	CADKOMOQJLFUFP-UHFFFAOYSA-N	1	0	414.443	3.142	50	5		HGBARO
CCN(CC)S(=O)(=O)c1ccc(NC[C@H](CC(C)C)[NH+](C)C)c([N+](=O)[O-])c1	ZINC000023887546	559181351	/nfs/dbraw/zinc/18/13/51/559181351.db2.gz	CQYAACYYUDVMTI-HNNXBMFYSA-N	1	0	400.545	3.014	50	5		HGBARO
C[NH+](C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000005178933	559289286	/nfs/dbraw/zinc/28/92/86/559289286.db2.gz	BFMBFZCCBYNKNT-LJQANCHMSA-N	1	0	407.426	3.198	50	5		HGBARO
Cc1nn(CC(=O)NCc2ccccc2C[NH+]2C[C@H](C)C[C@@H](C)C2)c(C)c1[N+](=O)[O-]	ZINC000048345237	568440868	/nfs/dbraw/zinc/44/08/68/568440868.db2.gz	SPAPEEXDSVEILD-HZPDHXFCSA-N	1	0	413.522	3.202	50	5		HGBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCC2)ccc1NCCC[NH2+]C1CCCCC1	ZINC000012537232	568846045	/nfs/dbraw/zinc/84/60/45/568846045.db2.gz	JHRPNWJJBXCVIJ-UHFFFAOYSA-N	1	0	424.567	3.494	50	5		HGBARO
COc1ccccc1C[C@H](O)C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C	ZINC000001317976	568914079	/nfs/dbraw/zinc/91/40/79/568914079.db2.gz	BZZSAOAUTFSBKG-ROUUACIJSA-N	1	0	400.495	3.100	50	5	biogenic	HGBARO
C[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)[C@H](c1ccccc1)N1CC[NH+](C)CC1	ZINC000004270917	568956743	/nfs/dbraw/zinc/95/67/43/568956743.db2.gz	TVKBNPXOSYBYAA-OXQOHEQNSA-N	1	0	413.547	3.258	50	5		HGBARO
Cc1ccc([N+](=O)[O-])cc1NC(=O)CCN(CC[NH+](C)C)Cc1ccccc1F	ZINC000079023187	569424422	/nfs/dbraw/zinc/42/44/22/569424422.db2.gz	XTFOLUHVRONBTO-UHFFFAOYSA-N	1	0	402.470	3.435	50	5		HGBARO
C[C@@H]1CCCC[N@@H+]1CCCNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-]	ZINC000009118847	571224701	/nfs/dbraw/zinc/22/47/01/571224701.db2.gz	LJPYZBBTNGTTKX-OAHLLOKOSA-N	1	0	412.556	3.348	50	5		HGBARO
O=C(NCc1ccc[n+](Cc2ccc([N+](=O)[O-])cc2)c1)c1ccc(OC(F)F)cc1	ZINC000003185055	568860456	/nfs/dbraw/zinc/86/04/56/568860456.db2.gz	ZDZXTUNLINDSIX-UHFFFAOYSA-O	1	0	414.388	3.462	50	5		HGBARO
CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12	ZINC000035894501	569065181	/nfs/dbraw/zinc/06/51/81/569065181.db2.gz	DCUPWDOSDJOORF-JTHBVZDNSA-N	1	0	422.529	3.230	50	5		HGBARO
COc1ccc(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(OC)c1	ZINC000002107541	569283257	/nfs/dbraw/zinc/28/32/57/569283257.db2.gz	JNSXOVUZTMHVDG-KRWDZBQOSA-N	1	0	414.478	3.388	50	5	biogenic	HGBARO
O=[N+]([O-])c1ccc(NCC[NH2+]CCOc2nonc2-c2ccccc2)c2ncccc12	ZINC000008781112	571118886	/nfs/dbraw/zinc/11/88/86/571118886.db2.gz	TXNQSKKHVDSDOU-UHFFFAOYSA-N	1	0	420.429	3.274	50	5		HGBARO
Cc1nn(CC(=O)NCc2ccc(C[NH+]3C[C@@H](C)C[C@H](C)C3)cc2)c(C)c1[N+](=O)[O-]	ZINC000048310453	568436716	/nfs/dbraw/zinc/43/67/16/568436716.db2.gz	MCGMEBJINHXDQE-HOTGVXAUSA-N	1	0	413.522	3.202	50	5		HGBARO
CC[NH+](CC)CCNC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(C)cc1	ZINC000002677396	568800575	/nfs/dbraw/zinc/80/05/75/568800575.db2.gz	DRKAHHPTQMQSDL-PGMHBOJBSA-N	1	0	424.501	3.132	50	5		HGBARO
CC[NH+]1CCN(c2ccc(Nc3ccc(S(C)(=O)=O)cc3[N+](=O)[O-])c(C)c2)CC1	ZINC000057681192	568858188	/nfs/dbraw/zinc/85/81/88/568858188.db2.gz	XIWVWMBAGQFKCK-UHFFFAOYSA-N	1	0	418.519	3.192	50	5		HGBARO
COc1ccccc1C[C@@H](O)C[C@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C	ZINC000001317973	568913983	/nfs/dbraw/zinc/91/39/83/568913983.db2.gz	BZZSAOAUTFSBKG-MSOLQXFVSA-N	1	0	400.495	3.100	50	5	biogenic	HGBARO
CC(C)C[C@@H](CNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])[NH+](C)C	ZINC000012796988	568976356	/nfs/dbraw/zinc/97/63/56/568976356.db2.gz	DONIRMDJVCRFNG-AWEZNQCLSA-N	1	0	400.545	3.060	50	5		HGBARO
Cn1c(C[NH+]2CCCC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21	ZINC000006130200	569009430	/nfs/dbraw/zinc/00/94/30/569009430.db2.gz	WRSIRGMQCLTABN-UHFFFAOYSA-N	1	0	409.446	3.095	50	5		HGBARO
O=C1N=C2N(CC[NH+]3CCCCC3)c3ccccc3N2/C1=C/c1ccc([N+](=O)[O-])o1	ZINC000004607878	558847866	/nfs/dbraw/zinc/84/78/66/558847866.db2.gz	YDNKNLRLWFNANL-NBVRZTHBSA-N	1	0	407.430	3.237	50	5		HGBARO
O=C(COc1ccc([N+](=O)[O-])cc1)NC1CC[NH+](Cc2ccc(Cl)cc2)CC1	ZINC000052554242	568771597	/nfs/dbraw/zinc/77/15/97/568771597.db2.gz	CXYLIOUNKGGFRU-UHFFFAOYSA-N	1	0	403.866	3.408	50	5		HGBARO
CC(C)CNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12	ZINC000035894499	569065172	/nfs/dbraw/zinc/06/51/72/569065172.db2.gz	DCUPWDOSDJOORF-FYYLOGMGSA-N	1	0	422.529	3.230	50	5		HGBARO
CC[NH+](CC)CCn1c2ccccc2nc1NC(=O)COc1ccc([N+](=O)[O-])cc1	ZINC000010653047	558875730	/nfs/dbraw/zinc/87/57/30/558875730.db2.gz	TVJUEMRPPBWRCA-UHFFFAOYSA-N	1	0	411.462	3.304	50	5		HGBARO
C[NH+](C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000005178948	559289265	/nfs/dbraw/zinc/28/92/65/559289265.db2.gz	BFMBFZCCBYNKNT-IBGZPJMESA-N	1	0	407.426	3.198	50	5		HGBARO
CC[N@@H+]1CCC[C@H]1CN/C=C1\c2ccccc2C(=O)N(c2ccccc2[N+](=O)[O-])C1=O	ZINC000020503347	568618600	/nfs/dbraw/zinc/61/86/00/568618600.db2.gz	QMMMSFPNYVHQDN-DAMBIUFKSA-N	1	0	420.469	3.197	50	5		HGBARO
COc1ccc(OC)c([N+]2=C3CCCCCN3[C@](O)(c3ccc([N+](=O)[O-])cc3)C2)c1	ZINC000002974551	568831581	/nfs/dbraw/zinc/83/15/81/568831581.db2.gz	IQBAICXSMZMOOM-JOCHJYFZSA-N	1	0	412.466	3.262	50	5		HGBARO
CCN(CC)S(=O)(=O)c1ccc(NCCC[NH+]2CCCCCC2)c([N+](=O)[O-])c1	ZINC000012536560	568845866	/nfs/dbraw/zinc/84/58/66/568845866.db2.gz	ALSGFAKAZSBGIW-UHFFFAOYSA-N	1	0	412.556	3.303	50	5		HGBARO
C[NH+](C)C[C@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@@H](O)c1ccccc1	ZINC000058145394	568891753	/nfs/dbraw/zinc/89/17/53/568891753.db2.gz	XMLZHAIVQDTSHD-KSSFIOAISA-N	1	0	406.870	3.281	50	5		HGBARO
Cc1c(NC(=O)CC[N@@H+]2CCC[C@@H](c3nnc4ccccn43)C2)cccc1[N+](=O)[O-]	ZINC000084041665	568933607	/nfs/dbraw/zinc/93/36/07/568933607.db2.gz	HPGGSPIVNDUCAM-MRXNPFEDSA-N	1	0	408.462	3.154	50	5		HGBARO
O=[N+]([O-])c1cnc(NC2CC[NH+](CCOc3ccc(F)cc3)CC2)nc1NC1CC1	ZINC000084414940	568948921	/nfs/dbraw/zinc/94/89/21/568948921.db2.gz	NVTGOQYUPFZZNF-UHFFFAOYSA-N	1	0	416.457	3.054	50	5		HGBARO
CC[C@H](C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@H]12	ZINC000035870405	569063981	/nfs/dbraw/zinc/06/39/81/569063981.db2.gz	YYRJTCMUCLUMSE-NYSBEXSLSA-N	1	0	400.523	3.115	50	5		HGBARO
C[NH+](C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000002440873	569400602	/nfs/dbraw/zinc/40/06/02/569400602.db2.gz	XHBITTRYESHDPY-IBGZPJMESA-N	1	0	407.426	3.198	50	5		HGBARO
C[NH+](C)CCCN1C(=O)c2oc3ccccc3c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000002440875	569400650	/nfs/dbraw/zinc/40/06/50/569400650.db2.gz	XHBITTRYESHDPY-LJQANCHMSA-N	1	0	407.426	3.198	50	5		HGBARO
COc1ccccc1[C@H](CNC(=O)c1cc(C)cc([N+](=O)[O-])c1N)[NH+]1CCCCC1	ZINC000062640091	560636743	/nfs/dbraw/zinc/63/67/43/560636743.db2.gz	KAFPVQLESKUFPN-IBGZPJMESA-N	1	0	412.490	3.451	50	5		HGBARO
Cc1n[nH]c(C(=O)N[C@@H](c2ccc(F)c(F)c2)C(C)(C)[NH+]2CCCC2)c1[N+](=O)[O-]	ZINC000096011861	568684223	/nfs/dbraw/zinc/68/42/23/568684223.db2.gz	IJDBGDRZVDQXTP-KRWDZBQOSA-N	1	0	407.421	3.250	50	5		HGBARO
O=C(C[NH2+]CCCNc1ccc([N+](=O)[O-])cc1)Nc1ccc(Br)cc1	ZINC000005799429	568733668	/nfs/dbraw/zinc/73/36/68/568733668.db2.gz	UYEQUTAKQHVLPN-UHFFFAOYSA-N	1	0	407.268	3.388	50	5		HGBARO
Cc1cccc(C)c1N1CC[NH+](CC[C@H]2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1	ZINC000052525213	568769333	/nfs/dbraw/zinc/76/93/33/568769333.db2.gz	OKCKWRUPHWZSTL-LJQANCHMSA-N	1	0	410.474	3.123	50	5		HGBARO
CC[NH+](CC)C[C@H](C)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-]	ZINC000058175441	568896059	/nfs/dbraw/zinc/89/60/59/568896059.db2.gz	WBCIVGBGZNBXES-INIZCTEOSA-N	1	0	412.556	3.158	50	5		HGBARO
Cc1ccc(NC(=O)C(=O)NC[C@@H](c2cccc3ccccc32)[NH+](C)C)c([N+](=O)[O-])c1	ZINC000010333760	571300687	/nfs/dbraw/zinc/30/06/87/571300687.db2.gz	SFNYSCCTQQKSFP-NRFANRHFSA-N	1	0	420.469	3.414	50	5		HGBARO
CC[NH+](CC)CCN(C)c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1[N+](=O)[O-]	ZINC000004683838	558894695	/nfs/dbraw/zinc/89/46/95/558894695.db2.gz	VRJTYGPXRYKAQI-IRXDYDNUSA-N	1	0	402.495	3.052	50	5		HGBARO
CC[N@@H+]1CCC[C@@H]1CN/C=C1\c2ccccc2C(=O)N(c2ccccc2[N+](=O)[O-])C1=O	ZINC000020503345	568618751	/nfs/dbraw/zinc/61/87/51/568618751.db2.gz	QMMMSFPNYVHQDN-ORMOWBNMSA-N	1	0	420.469	3.197	50	5		HGBARO
C[N@H+](CCCNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])C1CCCCC1	ZINC000032829537	522772883	/nfs/dbraw/zinc/77/28/83/522772883.db2.gz	GWCMDMVYDIJVOM-UHFFFAOYSA-N	1	0	404.511	3.134	50	5		HGBARO
CC[NH+](CC)CCN(Cc1cccs1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000048313200	568439168	/nfs/dbraw/zinc/43/91/68/568439168.db2.gz	ZZKBLEDJUFQEAV-UHFFFAOYSA-N	1	0	411.549	3.497	50	5		HGBARO
N=c1n(CC[NH+]2CCCCC2)c2ccccc2n1CC(=O)c1cccc([N+](=O)[O-])c1	ZINC000002940005	568818346	/nfs/dbraw/zinc/81/83/46/568818346.db2.gz	WUPRQQSXICDUSQ-UHFFFAOYSA-N	1	0	407.474	3.199	50	5		HGBARO
CC1(C)CC(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCCC2)CC(C)(C)[NH2+]1	ZINC000012644346	568885552	/nfs/dbraw/zinc/88/55/52/568885552.db2.gz	CCLFWHVOVXZMKA-UHFFFAOYSA-N	1	0	410.540	3.100	50	5		HGBARO
Cc1c(C[NH+]2CCSCC2)cccc1NC(=O)COc1cccc([N+](=O)[O-])c1	ZINC000058157638	568893578	/nfs/dbraw/zinc/89/35/78/568893578.db2.gz	GCTGLJUVQAEQRN-UHFFFAOYSA-N	1	0	401.488	3.470	50	5		HGBARO
CC[NH+](CC)C[C@@H](C)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-]	ZINC000058175440	568895993	/nfs/dbraw/zinc/89/59/93/568895993.db2.gz	WBCIVGBGZNBXES-MRXNPFEDSA-N	1	0	412.556	3.158	50	5		HGBARO
CC(C)C[C@H](CNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])[NH+](C)C	ZINC000012796991	568976442	/nfs/dbraw/zinc/97/64/42/568976442.db2.gz	DONIRMDJVCRFNG-CQSZACIVSA-N	1	0	400.545	3.060	50	5		HGBARO
CC(C)[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3ccccc3)[C@@H]2C1	ZINC000035870401	569063960	/nfs/dbraw/zinc/06/39/60/569063960.db2.gz	BGHKSHKMTXEAFR-GMAHTHKFSA-N	1	0	422.529	3.025	50	5		HGBARO
O=[N+]([O-])c1cccc(OC[C@@H](O)C[N@@H+]2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1	ZINC000036427638	569180916	/nfs/dbraw/zinc/18/09/16/569180916.db2.gz	OUEVNJFJTWRQDM-ICSRJNTNSA-N	1	0	414.458	3.333	50	5		HGBARO
CC(C)(CO)[NH2+]CCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@@H]1c1ccccc1	ZINC000170619446	569248346	/nfs/dbraw/zinc/24/83/46/569248346.db2.gz	UKLZZIIQFQTELV-HXUWFJFHSA-N	1	0	410.474	3.023	50	5		HGBARO
C[NH2+]C(C)(C)CNc1ccc(S(=O)(=O)Nc2ccc(C)cc2C)cc1[N+](=O)[O-]	ZINC000089614184	569261291	/nfs/dbraw/zinc/26/12/91/569261291.db2.gz	KJVGPPXUBNEXOD-UHFFFAOYSA-N	1	0	406.508	3.422	50	5		HGBARO
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@H](c1cccc2ccccc21)[NH+](C)C	ZINC000010333850	571300715	/nfs/dbraw/zinc/30/07/15/571300715.db2.gz	ZXLHPTHZQQIRKK-OAQYLSRUSA-N	1	0	420.469	3.414	50	5		HGBARO
CC[NH+]1CCN(c2nn3c(=O)c4c5c(sc4nc3c3ccccc32)CCCC5)CC1	ZINC000000719354	132231767	/nfs/dbraw/zinc/23/17/67/132231767.db2.gz	ZLSYFZDMGPIZHI-UHFFFAOYSA-N	1	0	419.554	3.478	50	5		HGBARO
Cc1nn(Cc2ccc(C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)o2)c(C)c1[N+](=O)[O-]	ZINC000002781357	568808299	/nfs/dbraw/zinc/80/82/99/568808299.db2.gz	CCDGRUXWTIPENW-UHFFFAOYSA-N	1	0	403.483	3.088	50	5		HGBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCC[NH+]1CCCCCC1	ZINC000012545242	568850023	/nfs/dbraw/zinc/85/00/23/568850023.db2.gz	VKNIHMWHVBHENZ-UHFFFAOYSA-N	1	0	410.540	3.057	50	5		HGBARO
COc1ccc(C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1OC	ZINC000001791708	569053240	/nfs/dbraw/zinc/05/32/40/569053240.db2.gz	IIHNVNSPFZIINW-INIZCTEOSA-N	1	0	414.478	3.388	50	5	biogenic	HGBARO
COc1ccc([C@@H](CNC(=O)COc2ccc([N+](=O)[O-])cc2)[NH+]2CCCCC2)cc1	ZINC000008867658	571129384	/nfs/dbraw/zinc/12/93/84/571129384.db2.gz	UKIAPMXBYWZAOC-OAQYLSRUSA-N	1	0	413.474	3.326	50	5		HGBARO
COc1ccccc1N1CC[NH+](C2CCN(Cc3ccccc3[N+](=O)[O-])CC2)CC1	ZINC000001166315	132240061	/nfs/dbraw/zinc/24/00/61/132240061.db2.gz	GXLQDUYZOPSYSV-UHFFFAOYSA-N	1	0	410.518	3.390	50	5		HGBARO
C[C@H](NC(=O)c1ccc(N2CC[NH2+]CC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2	ZINC000004688195	132283476	/nfs/dbraw/zinc/28/34/76/132283476.db2.gz	RYWQMHGZCLKYJN-SCUMNGBJSA-N	1	0	412.534	3.339	50	5		HGBARO
COc1ccccc1C[C@@H](O)C[C@@H]1c2c(cc3c(c2OC)OCO3)CC[N+]1(C)C	ZINC000001317970	568914078	/nfs/dbraw/zinc/91/40/78/568914078.db2.gz	BZZSAOAUTFSBKG-QZTJIDSGSA-N	1	0	400.495	3.100	50	5	biogenic	HGBARO
CCOc1cc(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)c([N+](=O)[O-])cc1OC	ZINC000012776382	568954776	/nfs/dbraw/zinc/95/47/76/568954776.db2.gz	UYQVTXMRFBNXQC-KRWDZBQOSA-N	1	0	405.426	3.174	50	5		HGBARO
CC[NH+](CC)CCNC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(C)cc1	ZINC000033768084	559242172	/nfs/dbraw/zinc/24/21/72/559242172.db2.gz	DRKAHHPTQMQSDL-LTGZKZEYSA-N	1	0	424.501	3.132	50	5		HGBARO
O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@H]12)N1CCCC1	ZINC000104919746	560856808	/nfs/dbraw/zinc/85/68/08/560856808.db2.gz	CVJXMNFDINJMNG-JTHBVZDNSA-N	1	0	420.513	3.080	50	5		HGBARO
CC(C)[C@@H](CNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])[NH+]1CCCC1	ZINC000012522939	568842259	/nfs/dbraw/zinc/84/22/59/568842259.db2.gz	AXUXTPWBBFFWLQ-GOSISDBHSA-N	1	0	412.556	3.204	50	5		HGBARO
C[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)[C@@H](c1ccccc1)N1CC[NH+](C)CC1	ZINC000004270914	568956783	/nfs/dbraw/zinc/95/67/83/568956783.db2.gz	TVKBNPXOSYBYAA-UZLBHIALSA-N	1	0	413.547	3.258	50	5		HGBARO
CC(C)(CO)[NH2+]CCC(=O)N1N=C(c2cccc([N+](=O)[O-])c2)C[C@H]1c1ccccc1	ZINC000170619444	569248319	/nfs/dbraw/zinc/24/83/19/569248319.db2.gz	UKLZZIIQFQTELV-FQEVSTJZSA-N	1	0	410.474	3.023	50	5		HGBARO
O=C(NCc1ccccc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CC[NH2+]CC1	ZINC000020941188	568652527	/nfs/dbraw/zinc/65/25/27/568652527.db2.gz	RPNBACOSFJRIET-UHFFFAOYSA-N	1	0	405.458	3.178	50	5		HGBARO
O=C(CN1CCC[N@H+](Cc2ccccc2)CC1)Nc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000012769412	568950574	/nfs/dbraw/zinc/95/05/74/568950574.db2.gz	RPHMMTWLGNIWMY-UHFFFAOYSA-N	1	0	402.882	3.395	50	5		HGBARO
CC(C)CNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccccc3)C[C@@H]12	ZINC000169677333	569125391	/nfs/dbraw/zinc/12/53/91/569125391.db2.gz	DCUPWDOSDJOORF-GMAHTHKFSA-N	1	0	422.529	3.230	50	5		HGBARO
CC[C@H](C)NC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@@H+](C3CCCC3)C[C@@H]12	ZINC000169681794	569127726	/nfs/dbraw/zinc/12/77/26/569127726.db2.gz	YYRJTCMUCLUMSE-DLVCFXQMSA-N	1	0	400.523	3.115	50	5		HGBARO
O=C(c1cnn(-c2ccc([N+](=O)[O-])cc2)c1)N1CCC[N@H+](Cc2cccs2)CC1	ZINC000040134012	571181228	/nfs/dbraw/zinc/18/12/28/571181228.db2.gz	MADZDPWKVIDWPY-UHFFFAOYSA-N	1	0	411.487	3.190	50	5		HGBARO
Cc1ccc([N+](=O)[O-])cc1NC(=O)C(=O)NC[C@@H](c1cccc2ccccc21)[NH+](C)C	ZINC000010333842	571300649	/nfs/dbraw/zinc/30/06/49/571300649.db2.gz	ZXLHPTHZQQIRKK-NRFANRHFSA-N	1	0	420.469	3.414	50	5		HGBARO
CC[NH+](CC)[C@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])CC(C)C	ZINC000032829350	520868304	/nfs/dbraw/zinc/86/83/04/520868304.db2.gz	GOMNYHXDHIBCHY-SFHVURJKSA-N	1	0	406.527	3.236	50	5		HGBARO
CC[NH+]1CCN(c2nn3c(=O)c4c5c(sc4nc3c3ccccc32)CCC5)CC1	ZINC000000944684	521701994	/nfs/dbraw/zinc/70/19/94/521701994.db2.gz	ZJCAGQPTFRTUGA-UHFFFAOYSA-N	1	0	405.527	3.088	50	5		HGBARO
O=C1CCC(=O)N1c1ccc(NC2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000004684422	558895146	/nfs/dbraw/zinc/89/51/46/558895146.db2.gz	GNTZTWFDGBGSTQ-UHFFFAOYSA-N	1	0	408.458	3.325	50	5		HGBARO
Cc1nn(CC(=O)NCc2ccccc2C[N@H+]2C[C@H](C)C[C@H](C)C2)c(C)c1[N+](=O)[O-]	ZINC000048345233	568440899	/nfs/dbraw/zinc/44/08/99/568440899.db2.gz	SPAPEEXDSVEILD-IYBDPMFKSA-N	1	0	413.522	3.202	50	5		HGBARO
O=C(NCc1ccccc1C[NH+]1CCC(O)CC1)c1ccc([N+](=O)[O-])c(Cl)c1	ZINC000095979967	568675072	/nfs/dbraw/zinc/67/50/72/568675072.db2.gz	ONRPHIAHSGJWER-UHFFFAOYSA-N	1	0	403.866	3.135	50	5		HGBARO
CC(C)[NH+](CCNc1ccc(S(=O)(=O)NC(C)(C)C)cc1[N+](=O)[O-])C(C)C	ZINC000015131544	568774846	/nfs/dbraw/zinc/77/48/46/568774846.db2.gz	SXADMPXPMXNUMB-UHFFFAOYSA-N	1	0	400.545	3.202	50	5		HGBARO
COc1ccccc1[C@H]1OC(=O)C[C@H]1C(=O)OC[C@@H]1CCC[N@+]2(C)CCCC[C@H]12	ZINC000252460749	569286723	/nfs/dbraw/zinc/28/67/23/569286723.db2.gz	HWQOIKLWBXMRDS-JTJHSTETSA-N	1	0	402.511	3.252	50	5	biogenic	HGBARO
O=[N+]([O-])c1ccc(-c2nc3nc4ccccc4nc3n2CCC[NH+]2CCOCC2)cc1	ZINC000019891166	569433145	/nfs/dbraw/zinc/43/31/45/569433145.db2.gz	KTGLQRNFKLVNTO-UHFFFAOYSA-N	1	0	418.457	3.277	50	5		HGBARO
COc1ccc([C@H](CNC(=O)COc2ccc([N+](=O)[O-])cc2)[NH+]2CCCCC2)cc1	ZINC000008867661	571129399	/nfs/dbraw/zinc/12/93/99/571129399.db2.gz	UKIAPMXBYWZAOC-NRFANRHFSA-N	1	0	413.474	3.326	50	5		HGBARO
C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccc2ccccc21	ZINC000010333608	571300647	/nfs/dbraw/zinc/30/06/47/571300647.db2.gz	RYLLLUGJXUEGBO-HXUWFJFHSA-N	1	0	424.432	3.245	50	5		HGBARO
C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1cccc([N+](=O)[O-])c1)c1cccc2ccccc21	ZINC000010333828	571300657	/nfs/dbraw/zinc/30/06/57/571300657.db2.gz	YSIJZAJANONUMS-FQEVSTJZSA-N	1	0	406.442	3.106	50	5		HGBARO
Cc1ccc(NC(=O)C(=O)NC[C@H](c2cccc3ccccc32)[NH+](C)C)c([N+](=O)[O-])c1	ZINC000010333762	571300698	/nfs/dbraw/zinc/30/06/98/571300698.db2.gz	SFNYSCCTQQKSFP-OAQYLSRUSA-N	1	0	420.469	3.414	50	5		HGBARO
CC(C)[C@@H](CNc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-])[NH+]1CCCCCC1	ZINC000032829332	519795260	/nfs/dbraw/zinc/79/52/60/519795260.db2.gz	IJAZTVONQUTYBL-OAQYLSRUSA-N	1	0	418.538	3.380	50	5		HGBARO
COc1ccc(CCNc2cc(N3CC[NH+](C)CC3)ccc2[N+](=O)[O-])cc1OC	ZINC000004687379	536844008	/nfs/dbraw/zinc/84/40/08/536844008.db2.gz	BODYEEATMVHDSX-UHFFFAOYSA-N	1	0	400.479	3.018	50	5		HGBARO
CCCCCCN(CCN1CCOCC1)Cc1nnc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000072308249	558769823	/nfs/dbraw/zinc/76/98/23/558769823.db2.gz	SOWBEASPDALRBI-UHFFFAOYSA-N	1	0	417.510	3.359	50	5		HGBARO
CC(C)[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)NCCc3ccccc3)[C@H]2C1	ZINC000247965243	559257107	/nfs/dbraw/zinc/25/71/07/559257107.db2.gz	BGHKSHKMTXEAFR-JTHBVZDNSA-N	1	0	422.529	3.025	50	5		HGBARO
CC(C)[C@@H](CNc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1[N+](=O)[O-])[NH+](C)C	ZINC000012562836	568859078	/nfs/dbraw/zinc/85/90/78/568859078.db2.gz	GCIKPXYIKVDTBR-LJQANCHMSA-N	1	0	412.556	3.014	50	5		HGBARO
COc1ccc([C@@H](O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1OC	ZINC000001832912	569056333	/nfs/dbraw/zinc/05/63/33/569056333.db2.gz	BJWHKKNMUOMXBE-SJORKVTESA-N	1	0	416.494	3.238	50	5	biogenic	HGBARO
CC(C)(CO)[NH2+]CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000170618946	569248189	/nfs/dbraw/zinc/24/81/89/569248189.db2.gz	UMCOKQFDLBIQEL-HXUWFJFHSA-N	1	0	410.474	3.023	50	5		HGBARO
COc1ccc(C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)c(OC)c1	ZINC000002107540	569283210	/nfs/dbraw/zinc/28/32/10/569283210.db2.gz	JNSXOVUZTMHVDG-QGZVFWFLSA-N	1	0	414.478	3.388	50	5	biogenic	HGBARO
CC(C)[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCCc3ccccc3)[C@H]2C1	ZINC000247965241	559257124	/nfs/dbraw/zinc/25/71/24/559257124.db2.gz	BGHKSHKMTXEAFR-FYYLOGMGSA-N	1	0	422.529	3.025	50	5		HGBARO
Cc1ccc([C@H](CNC(=O)c2cc([N+](=O)[O-])ccc2SCCO)[NH+](C)C)cc1	ZINC000095451489	568614618	/nfs/dbraw/zinc/61/46/18/568614618.db2.gz	YRQGPMWQXFPQBT-SFHVURJKSA-N	1	0	403.504	3.020	50	5		HGBARO
C[NH+](C)C[C@H](CNC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)[C@H](O)c1ccccc1	ZINC000058145374	568891756	/nfs/dbraw/zinc/89/17/56/568891756.db2.gz	XMLZHAIVQDTSHD-KBXCAEBGSA-N	1	0	406.870	3.281	50	5		HGBARO
CC(C)(CO)[NH2+]CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000036393666	569168328	/nfs/dbraw/zinc/16/83/28/569168328.db2.gz	JNNLXSSGDMYYSX-HXUWFJFHSA-N	1	0	410.474	3.023	50	5		HGBARO
C[NH+](C)CCCN(C(=O)c1ccc([N+](=O)[O-])o1)c1nc2cc3c(cc2s1)OCO3	ZINC000010068106	571294709	/nfs/dbraw/zinc/29/47/09/571294709.db2.gz	VDBQQWBAIAAYEY-UHFFFAOYSA-N	1	0	418.431	3.125	50	5		HGBARO
C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccccc1[N+](=O)[O-])c1cccc2ccccc21	ZINC000010333754	571300710	/nfs/dbraw/zinc/30/07/10/571300710.db2.gz	WXWKYVUNHXRORZ-HXUWFJFHSA-N	1	0	406.442	3.106	50	5		HGBARO