smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]21	ZINC000016009663	556108188	/nfs/dbraw/zinc/10/81/88/556108188.db2.gz	RYTYBAMWBXKNBE-ORGXJRBJSA-N	1	0	452.492	2.273	50	5		JEBARO
C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@@H]2C1	ZINC000016994612	556199068	/nfs/dbraw/zinc/19/90/68/556199068.db2.gz	YFDMJGABDQTZBF-RDPSFJRHSA-N	1	0	463.494	2.419	50	5		JEBARO
CN1CCN(S(=O)(=O)c2ccc(N3CCC[N@H+](Cc4ccc(F)cc4)CC3)c([N+](=O)[O-])c2)CC1	ZINC000035292529	569679700	/nfs/dbraw/zinc/67/97/00/569679700.db2.gz	ONXHSZDJQIECIJ-UHFFFAOYSA-N	1	0	491.589	2.382	50	5		JEBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(C)cc21	ZINC000049705696	569850077	/nfs/dbraw/zinc/85/00/77/569850077.db2.gz	UKIMYBMMSAINOY-MDTICMOCSA-N	1	0	462.462	2.343	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cccc2C	ZINC000049721901	569850214	/nfs/dbraw/zinc/85/02/14/569850214.db2.gz	PENSRQGJEMXDOL-NARGUJOISA-N	1	0	462.462	2.343	50	5		JEBARO
CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]12	ZINC000245247217	570059229	/nfs/dbraw/zinc/05/92/29/570059229.db2.gz	RYTYBAMWBXKNBE-AYMMHLMVSA-N	1	0	452.492	2.273	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C(C)C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	ZINC000245326449	570064661	/nfs/dbraw/zinc/06/46/61/570064661.db2.gz	KFTWQOYSBQMODJ-QPXQOZNCSA-N	1	0	450.451	2.184	50	5		JEBARO
COC(=O)c1ccc(C[N+]2(C[C@H](O)COC[C@H]3COc4ccccc4O3)CCOCC2)cc1	ZINC000003166963	194233072	/nfs/dbraw/zinc/23/30/72/194233072.db2.gz	BHCXXDAMIJFRJQ-VXKWHMMOSA-N	1	0	458.531	2.038	50	5		JEBARO
O=C(CC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1)N1CCN(c2ncccn2)CC1	ZINC000012522906	526487283	/nfs/dbraw/zinc/48/72/83/526487283.db2.gz	MBWSSWFGWAUCOX-UHFFFAOYSA-N	1	0	493.490	2.265	50	5		JEBARO
O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12)N1CCOCC1	ZINC000035871051	569718483	/nfs/dbraw/zinc/71/84/83/569718483.db2.gz	PDRLGCCGABIKKU-UPVQGACJSA-N	1	0	466.538	2.196	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CCSC)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	ZINC000106018874	569853672	/nfs/dbraw/zinc/85/36/72/569853672.db2.gz	HJUNOOOQDQIEJY-LEWJJULVSA-N	1	0	482.518	2.282	50	5		JEBARO
COC(=O)c1ccc(C[N+]2(C[C@@H](O)COC[C@@H]3COc4ccccc4O3)CCOCC2)cc1	ZINC000003166969	194233036	/nfs/dbraw/zinc/23/30/36/194233036.db2.gz	BHCXXDAMIJFRJQ-FGZHOGPDSA-N	1	0	458.531	2.038	50	5		JEBARO
NC(=O)C1([NH+]2CCCCC2)CCN(c2ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc2[N+](=O)[O-])CC1	ZINC000004030489	194370880	/nfs/dbraw/zinc/37/08/80/194370880.db2.gz	BJJOOAQDDTXNIR-RTBURBONSA-N	1	0	481.553	2.361	50	5		JEBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CCN(CC[NH+]2CCCC2)CC1	ZINC000012586288	556083544	/nfs/dbraw/zinc/08/35/44/556083544.db2.gz	PAOFCYLHTLKLMH-UHFFFAOYSA-N	1	0	465.620	2.377	50	5		JEBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CCSC)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	ZINC000105796319	569853463	/nfs/dbraw/zinc/85/34/63/569853463.db2.gz	SVAYYPFVOXXCKI-LONFEIEESA-N	1	0	482.518	2.282	50	5		JEBARO
CC1CCC(NS(=O)(=O)c2ccc(NCCC[N@@H+]3CCC[C@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1	ZINC000058293284	195376125	/nfs/dbraw/zinc/37/61/25/195376125.db2.gz	MNTYLLFSEWAHFV-ADKAHSJRSA-N	1	0	481.619	2.451	50	5		JEBARO
COc1cccc([C@@H](CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])[NH+](C)C)c1	ZINC000013112832	556315351	/nfs/dbraw/zinc/31/53/51/556315351.db2.gz	AUJQIXXCGAHMJS-JOCHJYFZSA-N	1	0	477.587	2.254	50	5		JEBARO
CC(C)[NH+](CCNS(=O)(=O)c1ccc(N(C)CC(=O)NC(C)(C)C)c([N+](=O)[O-])c1)C(C)C	ZINC000019309423	556339399	/nfs/dbraw/zinc/33/93/99/556339399.db2.gz	WRCFHGQBQSWDHQ-UHFFFAOYSA-N	1	0	471.624	2.343	50	5		JEBARO
CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]21	ZINC000101258763	569788183	/nfs/dbraw/zinc/78/81/83/569788183.db2.gz	RYTYBAMWBXKNBE-SUWCGCSTSA-N	1	0	452.492	2.273	50	5		JEBARO
O=C(C[NH+]1CCC(C(=O)N2CCCCCC2)CC1)N1CCN(c2ccccc2[N+](=O)[O-])CC1	ZINC000040012115	569813808	/nfs/dbraw/zinc/81/38/08/569813808.db2.gz	MRYNSNGWUCAMFA-UHFFFAOYSA-N	1	0	457.575	2.358	50	5		JEBARO
CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C1=O	ZINC000230039208	570043868	/nfs/dbraw/zinc/04/38/68/570043868.db2.gz	ZNBNXIPIZWJYMP-OFVILXPXSA-N	1	0	477.521	2.317	50	5		JEBARO
COc1cc(N2C(=O)[C@@H]3[C@H](C(C)C)[NH2+][C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000245246040	570059047	/nfs/dbraw/zinc/05/90/47/570059047.db2.gz	GJSJKSKMEGFCOS-VKDGWMQASA-N	1	0	464.478	2.493	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cccc4C)[C@H]2C1=O	ZINC000248336892	570077902	/nfs/dbraw/zinc/07/79/02/570077902.db2.gz	PENSRQGJEMXDOL-ZBAMRAGRSA-N	1	0	462.462	2.343	50	5		JEBARO
CC(C)NS(=O)(=O)c1ccc(N2CC[NH+](CCCOCC(F)(F)F)CC2)c([N+](=O)[O-])c1	ZINC000048287936	519733227	/nfs/dbraw/zinc/73/32/27/519733227.db2.gz	MTTORJXWTWGAFG-UHFFFAOYSA-N	1	0	468.498	2.373	50	5		JEBARO
O=[N+]([O-])c1cccc(-c2noc(CC[N@H+](Cc3ccccc3)C[C@@H](O)CN3CCOCC3)n2)c1	ZINC000036147750	527383091	/nfs/dbraw/zinc/38/30/91/527383091.db2.gz	BGWPEVHLASFSGX-QFIPXVFZSA-N	1	0	467.526	2.383	50	5		JEBARO
CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]21	ZINC000009319117	555093610	/nfs/dbraw/zinc/09/36/10/555093610.db2.gz	JWEZFCMKECGVBU-SUWCGCSTSA-N	1	0	452.492	2.273	50	5		JEBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH+](CC2CCCCC2)CC1	ZINC000012527064	555995605	/nfs/dbraw/zinc/99/56/05/555995605.db2.gz	REWSEUCEWRYDFG-UHFFFAOYSA-N	1	0	452.577	2.318	50	5		JEBARO
COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(C)C)[NH2+][C@]32C(=O)Nc3ccccc32)c(C)cc1[N+](=O)[O-]	ZINC000016009728	556108501	/nfs/dbraw/zinc/10/85/01/556108501.db2.gz	GJSJKSKMEGFCOS-XHOYROJHSA-N	1	0	464.478	2.493	50	5		JEBARO
O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12)N1CCOCC1	ZINC000035871017	569718456	/nfs/dbraw/zinc/71/84/56/569718456.db2.gz	MPANCGMMXCOHHF-GMAHTHKFSA-N	1	0	454.502	2.456	50	5		JEBARO
CCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(c4ncccc4[N+](=O)[O-])CC3)C2=O)cc1	ZINC000100211109	569755530	/nfs/dbraw/zinc/75/55/30/569755530.db2.gz	ZYFLNXIFMLFNDN-SFHVURJKSA-N	1	0	467.482	2.057	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](CCSC)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	ZINC000106018866	569853710	/nfs/dbraw/zinc/85/37/10/569853710.db2.gz	HJUNOOOQDQIEJY-LONFEIEESA-N	1	0	482.518	2.282	50	5		JEBARO
COc1ccc([C@@H](CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])[NH+](C)C)cc1	ZINC000012696593	195090374	/nfs/dbraw/zinc/09/03/74/195090374.db2.gz	YOHTVXLRMSQMDJ-JOCHJYFZSA-N	1	0	477.587	2.254	50	5		JEBARO
NC(=O)C1([NH+]2CCCCC2)CCN(c2ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])CC1	ZINC000020739343	195214319	/nfs/dbraw/zinc/21/43/19/195214319.db2.gz	BJJOOAQDDTXNIR-OALUTQOASA-N	1	0	481.553	2.361	50	5		JEBARO
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CC[NH+](C)CC2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000000628998	553716626	/nfs/dbraw/zinc/71/66/26/553716626.db2.gz	TXNDFIQIRIYIEG-JOCHJYFZSA-N	1	0	472.542	2.183	50	5		JEBARO
CCOC(=O)c1ccc(-n2nnnc2[C@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1	ZINC000008837374	554738052	/nfs/dbraw/zinc/73/80/52/554738052.db2.gz	VUUVTOLUQMTJSN-LJQANCHMSA-N	1	0	452.491	2.298	50	5	biogenic	JEBARO
C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(CCc4ccccc4)C3=O)[C@@H]2C1	ZINC000036329155	569763380	/nfs/dbraw/zinc/76/33/80/569763380.db2.gz	YFDMJGABDQTZBF-GBXCKJPGSA-N	1	0	463.494	2.419	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccc(C)cc21	ZINC000049721906	569850135	/nfs/dbraw/zinc/85/01/35/569850135.db2.gz	UZULCSSVBFAWMU-QLBZUPSYSA-N	1	0	462.462	2.343	50	5		JEBARO
O=[N+]([O-])c1cccc(-c2noc(CC[N@H+](Cc3ccccc3)C[C@H](O)CN3CCOCC3)n2)c1	ZINC000036147747	527382714	/nfs/dbraw/zinc/38/27/14/527382714.db2.gz	BGWPEVHLASFSGX-JOCHJYFZSA-N	1	0	467.526	2.383	50	5		JEBARO
CC[NH+]1CCN(c2ccc(NC(=O)COC(=O)c3cc4c(cc3[N+](=O)[O-])OCCO4)cc2)CC1	ZINC000010321040	555683121	/nfs/dbraw/zinc/68/31/21/555683121.db2.gz	WRCXKRDOKSCJRM-UHFFFAOYSA-N	1	0	470.482	2.303	50	5		JEBARO
CN(Cc1cnn(-c2ccccc2)c1)c1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-]	ZINC000015140781	555880461	/nfs/dbraw/zinc/88/04/61/555880461.db2.gz	YIWQEJCIYMMGQE-UHFFFAOYSA-N	1	0	458.544	2.257	50	5		JEBARO
CC(C)[NH+](CCNS(=O)(=O)c1ccc(NCCNc2cnccn2)c([N+](=O)[O-])c1)C(C)C	ZINC000023172064	556026498	/nfs/dbraw/zinc/02/64/98/556026498.db2.gz	SHYYGVWFIVNTSG-UHFFFAOYSA-N	1	0	465.580	2.306	50	5		JEBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCSC)[NH2+][C@]21C(=O)Nc2ccccc21	ZINC000016009617	556108051	/nfs/dbraw/zinc/10/80/51/556108051.db2.gz	SVAYYPFVOXXCKI-HZNUMKHLSA-N	1	0	482.518	2.282	50	5		JEBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	ZINC000245246047	570059053	/nfs/dbraw/zinc/05/90/53/570059053.db2.gz	GPOWBDWNQIAOEA-QPXQOZNCSA-N	1	0	450.451	2.184	50	5		JEBARO
O=C(NCCCN1CC[NH+](CCCNC(=O)c2cccc([N+](=O)[O-])c2)CC1)c1cccc([N+](=O)[O-])c1	ZINC000008444282	554593879	/nfs/dbraw/zinc/59/38/79/554593879.db2.gz	SASZXTLWAOSRSM-UHFFFAOYSA-N	1	0	498.540	2.061	50	5		JEBARO
O=C(C[NH2+]C[C@H]1CCCO1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000020155087	555674958	/nfs/dbraw/zinc/67/49/58/555674958.db2.gz	ZSDDPDDREIXGRJ-MRXNPFEDSA-N	1	0	456.455	2.325	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(C)cc21	ZINC000016001989	556107099	/nfs/dbraw/zinc/10/70/99/556107099.db2.gz	UZULCSSVBFAWMU-GHCZAOPSSA-N	1	0	462.462	2.343	50	5		JEBARO
C[NH+]1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1	ZINC000016189190	556128310	/nfs/dbraw/zinc/12/83/10/556128310.db2.gz	BBUITGSXVVRHCM-UHFFFAOYSA-N	1	0	484.582	2.310	50	5		JEBARO
C[NH+](C)CCCNS(=O)(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000013099012	556299299	/nfs/dbraw/zinc/29/92/99/556299299.db2.gz	QMPKOKZUDVFLFY-UHFFFAOYSA-N	1	0	461.588	2.147	50	5		JEBARO
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12)N1CCOCC1	ZINC000104915661	569846748	/nfs/dbraw/zinc/84/67/48/569846748.db2.gz	MPANCGMMXCOHHF-GGAORHGYSA-N	1	0	454.502	2.456	50	5		JEBARO
CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]12	ZINC000245326415	570064620	/nfs/dbraw/zinc/06/46/20/570064620.db2.gz	JWEZFCMKECGVBU-AYMMHLMVSA-N	1	0	452.492	2.273	50	5		JEBARO
O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12)N1CCOCC1	ZINC000247397650	570068162	/nfs/dbraw/zinc/06/81/62/570068162.db2.gz	MPANCGMMXCOHHF-JTHBVZDNSA-N	1	0	454.502	2.456	50	5		JEBARO
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CC[NH+](C)CC2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000000628991	553716511	/nfs/dbraw/zinc/71/65/11/553716511.db2.gz	TXNDFIQIRIYIEG-QFIPXVFZSA-N	1	0	472.542	2.183	50	5		JEBARO
CCOC(=O)c1ccc(-n2nnnc2[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N+]2(C)C)cc1	ZINC000008837373	554738124	/nfs/dbraw/zinc/73/81/24/554738124.db2.gz	VUUVTOLUQMTJSN-IBGZPJMESA-N	1	0	452.491	2.298	50	5	biogenic	JEBARO
CN(CCO)c1cc(N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)c2nonc2c1[N+](=O)[O-]	ZINC000020108072	555642571	/nfs/dbraw/zinc/64/25/71/555642571.db2.gz	CBTDVLMGOBFVLH-UHFFFAOYSA-N	1	0	476.921	2.414	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(C)C)[NH2+][C@@]21C(=O)Nc2ccccc21	ZINC000227020155	570039740	/nfs/dbraw/zinc/03/97/40/570039740.db2.gz	KFTWQOYSBQMODJ-KEXUJGGDSA-N	1	0	450.451	2.184	50	5		JEBARO
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12)N1CCOCC1	ZINC000230128017	570045237	/nfs/dbraw/zinc/04/52/37/570045237.db2.gz	MPANCGMMXCOHHF-FYYLOGMGSA-N	1	0	454.502	2.456	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C(C)C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	ZINC000245326450	570064643	/nfs/dbraw/zinc/06/46/43/570064643.db2.gz	KFTWQOYSBQMODJ-YWNPBTLJSA-N	1	0	450.451	2.184	50	5		JEBARO
O=C(NCc1ccccc1C[NH+]1CCCC1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000040024135	526743911	/nfs/dbraw/zinc/74/39/11/526743911.db2.gz	XZGBDUCGSKKQLV-UHFFFAOYSA-N	1	0	487.582	2.407	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(C)C)[NH2+][C@]21C(=O)Nc2ccccc21	ZINC000008970318	554843504	/nfs/dbraw/zinc/84/35/04/554843504.db2.gz	KFTWQOYSBQMODJ-KGYLXKDPSA-N	1	0	450.451	2.184	50	5		JEBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(C)C)[NH2+][C@]21C(=O)Nc2ccccc21	ZINC000009334738	555102183	/nfs/dbraw/zinc/10/21/83/555102183.db2.gz	GPOWBDWNQIAOEA-KGYLXKDPSA-N	1	0	450.451	2.184	50	5		JEBARO
O=[N+]([O-])c1nn(-c2ccc3c(c2)OCCO3)[n+]([O-])c1NC1CC[NH+](Cc2ccccc2)CC1	ZINC000013574375	555513147	/nfs/dbraw/zinc/51/31/47/555513147.db2.gz	CFIAQBPIOTUCGK-UHFFFAOYSA-N	1	0	452.471	2.262	50	5		JEBARO
O=[N+]([O-])c1c2nonc2c(N2CC[NH+](CCOc3ccc(Cl)cc3)CC2)cc1NCCO	ZINC000020108073	555642641	/nfs/dbraw/zinc/64/26/41/555642641.db2.gz	OCRYDQNOOSBDCU-UHFFFAOYSA-N	1	0	462.894	2.390	50	5		JEBARO
COc1ccc(C[N@@H+]2CCCN(c3ccc([N+](=O)[O-])cc3S(=O)(=O)N3CCOCC3)CC2)cc1	ZINC000012554160	556038158	/nfs/dbraw/zinc/03/81/58/556038158.db2.gz	ARXQIWRXIMZRFS-UHFFFAOYSA-N	1	0	490.582	2.337	50	5		JEBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2ccc(C)cc21	ZINC000018120856	556290251	/nfs/dbraw/zinc/29/02/51/556290251.db2.gz	UKIMYBMMSAINOY-XXPWESIGSA-N	1	0	462.462	2.343	50	5		JEBARO
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12)N1CCOCC1	ZINC000104915715	569846858	/nfs/dbraw/zinc/84/68/58/569846858.db2.gz	PDRLGCCGABIKKU-ISKFKSNPSA-N	1	0	466.538	2.196	50	5		JEBARO
CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]12	ZINC000106019440	569853650	/nfs/dbraw/zinc/85/36/50/569853650.db2.gz	RYTYBAMWBXKNBE-FBAVSBLXSA-N	1	0	452.492	2.273	50	5		JEBARO
COC(=O)c1ccc(C[N+]2(C[C@H](O)COC[C@@H]3COc4ccccc4O3)CCOCC2)cc1	ZINC000003166967	194232990	/nfs/dbraw/zinc/23/29/90/194232990.db2.gz	BHCXXDAMIJFRJQ-FCHUYYIVSA-N	1	0	458.531	2.038	50	5		JEBARO
O=C(C[NH2+]CCCN1CCCC1=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000020851640	195231474	/nfs/dbraw/zinc/23/14/74/195231474.db2.gz	DTIWXGNJPLFHIN-UHFFFAOYSA-N	1	0	497.508	2.159	50	5		JEBARO
CC[NH+](CC)CCNC(=O)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036256333	520680798	/nfs/dbraw/zinc/68/07/98/520680798.db2.gz	LZGNUYDXSUJGQU-QFIPXVFZSA-N	1	0	459.591	2.369	50	5		JEBARO
CCCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C1=O	ZINC000014943748	521700240	/nfs/dbraw/zinc/70/02/40/521700240.db2.gz	ZNBNXIPIZWJYMP-BWKNWUBXSA-N	1	0	477.521	2.317	50	5		JEBARO
CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)NCCC[NH+](C)C)cc3[N+](=O)[O-])CC2)cc1	ZINC000009119890	554911843	/nfs/dbraw/zinc/91/18/43/554911843.db2.gz	NYTBDMVOUFFILS-UHFFFAOYSA-N	1	0	489.598	2.354	50	5		JEBARO
O=C(C[NH2+]C[C@@H]1CCCO1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2	ZINC000020155084	555674932	/nfs/dbraw/zinc/67/49/32/555674932.db2.gz	ZSDDPDDREIXGRJ-INIZCTEOSA-N	1	0	456.455	2.325	50	5		JEBARO
CCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4ncccc4[N+](=O)[O-])CC3)C2=O)cc1	ZINC000018217972	556312421	/nfs/dbraw/zinc/31/24/21/556312421.db2.gz	ZYFLNXIFMLFNDN-GOSISDBHSA-N	1	0	467.482	2.057	50	5		JEBARO
CC(C)NC(=O)CN1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)NCc3cccc(F)c3)[C@@H]2C1	ZINC000104916316	569846829	/nfs/dbraw/zinc/84/68/29/569846829.db2.gz	XQNGHQRBWAXWQW-GGAORHGYSA-N	1	0	483.544	2.238	50	5		JEBARO
CCOC(=O)C1=C(CN2CCC[C@@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000106615464	569854422	/nfs/dbraw/zinc/85/44/22/569854422.db2.gz	KBQPSGKFNMTNMP-DNVCBOLYSA-N	1	0	460.487	2.041	50	5		JEBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OC[C@H](O)C[NH2+]Cc1ccc(F)cc1	ZINC000009950639	195033244	/nfs/dbraw/zinc/03/32/44/195033244.db2.gz	ULAPRYMKAOMRKS-QGZVFWFLSA-N	1	0	453.492	2.048	50	5		JEBARO
COc1ccc([C@H](CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])[NH+](C)C)cc1	ZINC000012696598	195090348	/nfs/dbraw/zinc/09/03/48/195090348.db2.gz	YOHTVXLRMSQMDJ-QFIPXVFZSA-N	1	0	477.587	2.254	50	5		JEBARO
CC[NH+]1CCN(c2ccc(N3CCN(C(=O)c4ccc([N+](=O)[O-])cc4Cl)CC3)nn2)CC1	ZINC000015391650	555903314	/nfs/dbraw/zinc/90/33/14/555903314.db2.gz	IIENBPPGZBGXNX-UHFFFAOYSA-N	1	0	459.938	2.143	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cccc2C	ZINC000016001944	556107312	/nfs/dbraw/zinc/10/73/12/556107312.db2.gz	PENSRQGJEMXDOL-DOGKRZLPSA-N	1	0	462.462	2.343	50	5		JEBARO
COc1cccc([C@H](CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])[NH+](C)C)c1	ZINC000013112833	556315293	/nfs/dbraw/zinc/31/52/93/556315293.db2.gz	AUJQIXXCGAHMJS-QFIPXVFZSA-N	1	0	477.587	2.254	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCSC)[NH2+][C@@]21C(=O)Nc2ccccc21	ZINC000035895166	569723215	/nfs/dbraw/zinc/72/32/15/569723215.db2.gz	HJUNOOOQDQIEJY-NSNOHRKYSA-N	1	0	482.518	2.282	50	5		JEBARO
CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12	ZINC000105795975	569853490	/nfs/dbraw/zinc/85/34/90/569853490.db2.gz	JWEZFCMKECGVBU-FBAVSBLXSA-N	1	0	452.492	2.273	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cccc4C)[C@H]2C1=O	ZINC000248336889	570077875	/nfs/dbraw/zinc/07/78/75/570077875.db2.gz	PENSRQGJEMXDOL-AVDZWTPASA-N	1	0	462.462	2.343	50	5		JEBARO
CC1CCC(NS(=O)(=O)c2ccc(NCCC[N@@H+]3CCC[C@@H](C(N)=O)C3)c([N+](=O)[O-])c2)CC1	ZINC000058293286	195376021	/nfs/dbraw/zinc/37/60/21/195376021.db2.gz	MNTYLLFSEWAHFV-LXPRWKDFSA-N	1	0	481.619	2.451	50	5		JEBARO
CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C1=O	ZINC000012411107	521700431	/nfs/dbraw/zinc/70/04/31/521700431.db2.gz	ZNBNXIPIZWJYMP-PXDATVDWSA-N	1	0	477.521	2.317	50	5		JEBARO
CN(C)CC[NH+]1CCC(CNc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])CC1	ZINC000048290381	521757595	/nfs/dbraw/zinc/75/75/95/521757595.db2.gz	DZXFDGJBKDIFDA-UHFFFAOYSA-N	1	0	453.609	2.455	50	5		JEBARO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OC[C@@H](O)C[NH2+]Cc1ccc(F)cc1	ZINC000009950634	555564904	/nfs/dbraw/zinc/56/49/04/555564904.db2.gz	ULAPRYMKAOMRKS-KRWDZBQOSA-N	1	0	453.492	2.048	50	5		JEBARO
NC(=O)C1([NH+]2CCCCC2)CCN(c2ccc(N3C(=O)[C@@H]4CC=CC[C@@H]4C3=O)cc2[N+](=O)[O-])CC1	ZINC000100091206	569752757	/nfs/dbraw/zinc/75/27/57/569752757.db2.gz	BJJOOAQDDTXNIR-KDURUIRLSA-N	1	0	481.553	2.361	50	5		JEBARO
COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C(C)C)[NH2+][C@@]32C(=O)Nc3ccccc32)c(C)cc1[N+](=O)[O-]	ZINC000227234550	570040140	/nfs/dbraw/zinc/04/01/40/570040140.db2.gz	GJSJKSKMEGFCOS-AZXNSQLWSA-N	1	0	464.478	2.493	50	5		JEBARO
NC(=O)C1CC[NH+](C2CCN(C(=O)c3cccn4c(=O)c5ccc(Cl)cc5nc34)CC2)CC1	ZINC000002957327	194180474	/nfs/dbraw/zinc/18/04/74/194180474.db2.gz	BLVQXFJRDLSJFM-UHFFFAOYSA-N	1	0	467.957	2.303	50	5		JEBARO
O=[N+]([O-])c1c2nonc2c(NCCC[NH+]2CCN(Cc3ccccc3)CC2)cc1NCCO	ZINC000020108077	555642489	/nfs/dbraw/zinc/64/24/89/555642489.db2.gz	VXVABKFZYAAQPU-UHFFFAOYSA-N	1	0	455.519	2.155	50	5		JEBARO
COc1cc(N2C(=O)[C@@H]3[C@H](C(C)C)[NH2+][C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-]	ZINC000245245719	570059041	/nfs/dbraw/zinc/05/90/41/570059041.db2.gz	GJSJKSKMEGFCOS-CMCWBKRRSA-N	1	0	464.478	2.493	50	5		JEBARO
COC(=O)c1ccc(C[N+]2(C[C@@H](O)COC[C@H]3COc4ccccc4O3)CCOCC2)cc1	ZINC000003166965	194233088	/nfs/dbraw/zinc/23/30/88/194233088.db2.gz	BHCXXDAMIJFRJQ-YADHBBJMSA-N	1	0	458.531	2.038	50	5		JEBARO
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC(=N)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1	ZINC000020857149	195231919	/nfs/dbraw/zinc/23/19/19/195231919.db2.gz	MCJJCILHIDCSKZ-UHFFFAOYSA-N	1	0	478.550	2.057	50	5		JEBARO
CCC[NH+]1CCC(C(=O)N2CCN(c3ccc(S(=O)(=O)N(CC)CC)cc3[N+](=O)[O-])CC2)CC1	ZINC000048333364	519842069	/nfs/dbraw/zinc/84/20/69/519842069.db2.gz	DMCSOEKLUZTTDU-UHFFFAOYSA-N	1	0	495.646	2.396	50	5		JEBARO
Cn1c(CCN2CC[NH+](C)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21	ZINC000009013774	554865191	/nfs/dbraw/zinc/86/51/91/554865191.db2.gz	WZTYNSZXGFOPLK-UHFFFAOYSA-N	1	0	452.515	2.289	50	5		JEBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCSC)[NH2+][C@@]21C(=O)Nc2ccccc21	ZINC000009359475	555123043	/nfs/dbraw/zinc/12/30/43/555123043.db2.gz	SVAYYPFVOXXCKI-NSNOHRKYSA-N	1	0	482.518	2.282	50	5		JEBARO
CC(=O)c1ccc(N2CCN(c3ccc(S(=O)(=O)NCC[NH+](C)C)cc3[N+](=O)[O-])CC2)c(F)c1	ZINC000015141022	555880384	/nfs/dbraw/zinc/88/03/84/555880384.db2.gz	QVLQKWDOKCEHQE-UHFFFAOYSA-N	1	0	493.561	2.103	50	5		JEBARO
CC[NH+]1CCN(Cc2nc3ccc([N+](=O)[O-])cc3c(=O)n2-c2ccc(OC)cc2OC)CC1	ZINC000015962796	556093428	/nfs/dbraw/zinc/09/34/28/556093428.db2.gz	BQQPCGDBUWCDQE-UHFFFAOYSA-N	1	0	453.499	2.449	50	5		JEBARO
COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCSC)[NH2+][C@]21C(=O)Nc2ccccc21	ZINC000016033883	556117960	/nfs/dbraw/zinc/11/79/60/556117960.db2.gz	HJUNOOOQDQIEJY-HZNUMKHLSA-N	1	0	482.518	2.282	50	5		JEBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](CCSC)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	ZINC000105796325	569853478	/nfs/dbraw/zinc/85/34/78/569853478.db2.gz	SVAYYPFVOXXCKI-LEWJJULVSA-N	1	0	482.518	2.282	50	5		JEBARO
CCOC(=O)C1=C(CN2CCC[C@H](C(=O)OCC)C2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000106615459	569854457	/nfs/dbraw/zinc/85/44/57/569854457.db2.gz	KBQPSGKFNMTNMP-HNAYVOBHSA-N	1	0	460.487	2.041	50	5		JEBARO
O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12)N1CCOCC1	ZINC000169677266	569868540	/nfs/dbraw/zinc/86/85/40/569868540.db2.gz	PDRLGCCGABIKKU-VWNXMTODSA-N	1	0	466.538	2.196	50	5		JEBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(C)C)[NH2+][C@@]21C(=O)Nc2ccccc21	ZINC000227243469	570040215	/nfs/dbraw/zinc/04/02/15/570040215.db2.gz	GPOWBDWNQIAOEA-KEXUJGGDSA-N	1	0	450.451	2.184	50	5		JEBARO
CCCN1C(=O)NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C1=O	ZINC000230039214	570043928	/nfs/dbraw/zinc/04/39/28/570043928.db2.gz	ZNBNXIPIZWJYMP-SQJMNOBHSA-N	1	0	477.521	2.317	50	5		JEBARO
COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C(C)C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	ZINC000245246048	570059150	/nfs/dbraw/zinc/05/91/50/570059150.db2.gz	GPOWBDWNQIAOEA-YWNPBTLJSA-N	1	0	450.451	2.184	50	5		JEBARO
CC[NH+](CC)CCNC(=O)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036256331	520678886	/nfs/dbraw/zinc/67/88/86/520678886.db2.gz	LZGNUYDXSUJGQU-JOCHJYFZSA-N	1	0	459.591	2.369	50	5		JEBARO
CCOC(=O)c1ccc(-n2c(CN3CC[NH+](C)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1	ZINC000020155074	521461503	/nfs/dbraw/zinc/46/15/03/521461503.db2.gz	FJXJNRQEIAQXFX-UHFFFAOYSA-N	1	0	451.483	2.218	50	5		JEBARO
O=C(c1ccco1)N1CCN(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C2CC[NH2+]CC2)CC1	ZINC000020575051	555830171	/nfs/dbraw/zinc/83/01/71/555830171.db2.gz	LXMRRRNTSFWWLK-UHFFFAOYSA-N	1	0	478.509	2.439	50	5		JEBARO
CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]21	ZINC000016009602	556108125	/nfs/dbraw/zinc/10/81/25/556108125.db2.gz	JWEZFCMKECGVBU-ORGXJRBJSA-N	1	0	452.492	2.273	50	5		JEBARO
CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1	ZINC000024038297	556117723	/nfs/dbraw/zinc/11/77/23/556117723.db2.gz	OERADLRZLHOZJS-UHFFFAOYSA-N	1	0	462.528	2.327	50	5		JEBARO
COc1ccc(/C=C(\NC(=O)c2ccc([N+](=O)[O-])cc2)C(=O)NCCCN2CCOCC2)cc1	ZINC000019706701	556360729	/nfs/dbraw/zinc/36/07/29/556360729.db2.gz	YDEUUGUBAVCAJO-XLNRJJMWSA-N	1	0	468.510	2.213	50	5		JEBARO
O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12)N1CCOCC1	ZINC000104915718	569846961	/nfs/dbraw/zinc/84/69/61/569846961.db2.gz	PDRLGCCGABIKKU-LADGPHEKSA-N	1	0	466.538	2.196	50	5		JEBARO