smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(NS(=O)(=O)c2ccc(N3CC[NH+](C)CC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	ZINC000009612798	194818319	/nfs/dbraw/zinc/81/83/19/194818319.db2.gz	MNEJDECRTZDHOQ-UHFFFAOYSA-N	1	1	486.554	1.945	50	5		JDBAMO
O=C(COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)NCC1([NH+]2CCOCC2)CCCCC1	ZINC000012878168	195167318	/nfs/dbraw/zinc/16/73/18/195167318.db2.gz	LTZRQBMKWGELNY-UHFFFAOYSA-N	1	1	496.948	1.673	50	5		JDBAMO
Cc1ccc2nc3c(cc(C(=O)NCc4ccco4)c(=N)n3CCC[NH+]3CCOCC3)c(=O)n2c1	ZINC000016750705	526255629	/nfs/dbraw/zinc/25/56/29/526255629.db2.gz	URQWUWPABGOSDH-UHFFFAOYSA-N	1	1	476.537	1.682	50	5		JDBAMO
C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4ccccc4)CC3)c([N+](=O)[O-])cc2F)CC1	ZINC000008846780	554745693	/nfs/dbraw/zinc/74/56/93/554745693.db2.gz	JHNKVULQKYEILO-UHFFFAOYSA-N	1	1	463.535	1.997	50	5		JDBAMO
COc1ccc([N+](=O)[O-])cc1N(CC(=O)N1CC[NH+](Cc2ccccc2)CC1)S(C)(=O)=O	ZINC000013153003	555359473	/nfs/dbraw/zinc/35/94/73/555359473.db2.gz	UYAMWBCFEXMEOZ-UHFFFAOYSA-N	1	1	462.528	1.714	50	5		JDBAMO
CN1CCN(S(=O)(=O)c2ccc(NCC3([NH+]4CCOCC4)CCCCC3)c([N+](=O)[O-])c2)CC1	ZINC000009743511	555475166	/nfs/dbraw/zinc/47/51/66/555475166.db2.gz	XUXNMMDYAJVBRM-UHFFFAOYSA-N	1	1	481.619	1.978	50	5		JDBAMO
O=[N+]([O-])c1ccc(N2CCN(c3nc(N4CC[NH+](CCO)CC4)nc4ccccc43)CC2)cc1	ZINC000019973507	555575863	/nfs/dbraw/zinc/57/58/63/555575863.db2.gz	ZQNMIMPRXQUDMS-UHFFFAOYSA-N	1	1	463.542	1.979	50	5		JDBAMO
CN1C(=O)N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)(C[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O	ZINC000020111268	555647780	/nfs/dbraw/zinc/64/77/80/555647780.db2.gz	KOOCUIVPYQKONI-MSOLQXFVSA-N	1	1	493.520	1.455	50	5		JDBAMO
Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)[nH+]c(C)n3)CC2)cc1[N+](=O)[O-]	ZINC000015671306	555928275	/nfs/dbraw/zinc/92/82/75/555928275.db2.gz	WFWLXRCJSMDXCZ-UHFFFAOYSA-N	1	1	462.532	1.349	50	5		JDBAMO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH+](C[C@@H](O)c2ccc(F)cc2)CC1	ZINC000032900826	556528375	/nfs/dbraw/zinc/52/83/75/556528375.db2.gz	NNQJXYLLQJZNMO-JOCHJYFZSA-N	1	1	494.545	1.610	50	5		JDBAMO
C[NH+]1CCN(c2nc3c(c(N4CCCC4)n2)CN(C(=O)c2ccc([N+](=O)[O-])cc2)CC3)CC1	ZINC000034676699	569641564	/nfs/dbraw/zinc/64/15/64/569641564.db2.gz	SKDDFWRJLZNBCK-UHFFFAOYSA-N	1	1	451.531	1.935	50	5		JDBAMO
O=C(NCCN1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@H]12	ZINC000035894838	569723138	/nfs/dbraw/zinc/72/31/38/569723138.db2.gz	DOIQQBZLTOTDEY-FYYLOGMGSA-N	1	1	457.575	1.649	50	5		JDBAMO
O=C(NCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@H]12	ZINC000035894836	569723192	/nfs/dbraw/zinc/72/31/92/569723192.db2.gz	DOIQQBZLTOTDEY-JTHBVZDNSA-N	1	1	457.575	1.649	50	5		JDBAMO
O=C(NCCN1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@@H]12	ZINC000035894840	569723249	/nfs/dbraw/zinc/72/32/49/569723249.db2.gz	DOIQQBZLTOTDEY-GMAHTHKFSA-N	1	1	457.575	1.649	50	5		JDBAMO
C[C@H]1C[NH+](C(C)(C)CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])C[C@H](C)O1	ZINC000097527636	569745329	/nfs/dbraw/zinc/74/53/29/569745329.db2.gz	VIVWGEJMPLTBKH-IRXDYDNUSA-N	1	1	469.608	1.831	50	5		JDBAMO
C[C@@H]1C[NH+](C(C)(C)CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])C[C@@H](C)O1	ZINC000097527637	569745383	/nfs/dbraw/zinc/74/53/83/569745383.db2.gz	VIVWGEJMPLTBKH-IAGOWNOFSA-N	1	1	469.608	1.831	50	5		JDBAMO
O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12	ZINC000104920424	569847380	/nfs/dbraw/zinc/84/73/80/569847380.db2.gz	UNCAPKGEHGWIAC-JTHBVZDNSA-N	1	1	480.569	1.696	50	5		JDBAMO
N=c1c(C(=O)NC2CCCCC2)cc2c(=O)n3ccccc3nc2n1CCC[NH+]1CCOCC1	ZINC000013464937	526841256	/nfs/dbraw/zinc/84/12/56/526841256.db2.gz	VVCOPFMTXMMOIX-UHFFFAOYSA-N	1	1	464.570	1.913	50	5		JDBAMO
O=C1N(CN2CC[NH+](C/C=C/c3ccccc3)CC2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2	ZINC000016450923	527037418	/nfs/dbraw/zinc/03/74/18/527037418.db2.gz	XOHDOKGAQOSSTN-RMKNXTFCSA-N	1	1	494.548	1.529	50	5		JDBAMO
N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1CCC[NH+]1CCOCC1	ZINC000002211661	554095706	/nfs/dbraw/zinc/09/57/06/554095706.db2.gz	HDMQZNJNKFOYBR-UHFFFAOYSA-N	1	1	490.539	1.920	50	5	aggregator	JDBAMO
N=c1c(C(=O)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1CCC[NH+]1CCOCC1	ZINC000009305088	555078339	/nfs/dbraw/zinc/07/83/39/555078339.db2.gz	FGSZILDPBBWYSU-UHFFFAOYSA-N	1	1	450.543	1.523	50	5		JDBAMO
O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@@H]12	ZINC000169681929	569870987	/nfs/dbraw/zinc/87/09/87/569870987.db2.gz	UNCAPKGEHGWIAC-GGAORHGYSA-N	1	1	480.569	1.696	50	5		JDBAMO
O=C(COC(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2)NCC1([NH+]2CCOCC2)CCCCC1	ZINC000012854492	195156596	/nfs/dbraw/zinc/15/65/96/195156596.db2.gz	XZYNIXNVHUWNHK-UHFFFAOYSA-N	1	1	463.487	1.674	50	5		JDBAMO
CN(C)C(=O)[C@@H]1CN(C(=O)c2ccc(N3CC[NH+](C)CC3)c([N+](=O)[O-])c2)c2ccccc2O1	ZINC000021677043	524013967	/nfs/dbraw/zinc/01/39/67/524013967.db2.gz	XFLSAPXGRGETMZ-NRFANRHFSA-N	1	1	453.499	1.843	50	5		JDBAMO
Cc1ccc2nc3c(cc(C(=O)NCc4cccnc4)c(=N)n3CCC[NH+]3CCOCC3)c(=O)n2c1	ZINC000016750699	526256296	/nfs/dbraw/zinc/25/62/96/526256296.db2.gz	QZWFVHGXKDRHIA-UHFFFAOYSA-N	1	1	487.564	1.484	50	5		JDBAMO
N=c1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCC[NH+]1CCOCC1	ZINC000000788715	553781515	/nfs/dbraw/zinc/78/15/15/553781515.db2.gz	DGGQFDVISLXJPQ-UHFFFAOYSA-N	1	1	472.549	1.781	50	5		JDBAMO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OC[C@H](O)C[N@H+](CCO)Cc1ccccc1	ZINC000009550274	555348765	/nfs/dbraw/zinc/34/87/65/555348765.db2.gz	YZHVUMWALPIBOQ-LJQANCHMSA-N	1	1	479.555	1.614	50	5		JDBAMO
Cc1cccn2c1nc1c(cc(C(=O)NC3CCCC3)c(=N)n1CCC[NH+]1CCOCC1)c2=O	ZINC000013464939	555401519	/nfs/dbraw/zinc/40/15/19/555401519.db2.gz	LFKDXQLAOHUJRH-UHFFFAOYSA-N	1	1	464.570	1.832	50	5		JDBAMO
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccc(N3CC[NH+](CCO)CC3)nn2)CC1	ZINC000019860357	555519543	/nfs/dbraw/zinc/51/95/43/555519543.db2.gz	UMSIMKLJFTZHSM-UHFFFAOYSA-N	1	1	481.479	1.845	50	5		JDBAMO
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@@H]32)C1=O	ZINC000019931811	555549377	/nfs/dbraw/zinc/54/93/77/555549377.db2.gz	YPKAFVXLYXTZST-HXUWFJFHSA-N	1	1	463.494	1.879	50	5		JDBAMO
C[C@H]1C[NH+](C(C)(C)CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C[C@H](C)O1	ZINC000012554780	556039512	/nfs/dbraw/zinc/03/95/12/556039512.db2.gz	JVYMEPVLKNTTFB-HOTGVXAUSA-N	1	1	456.565	1.915	50	5		JDBAMO
C[NH+]1CCN(c2nc3c(c(N4CCOCC4)n2)CN(Cc2ccc([N+](=O)[O-])cc2)CC3)CC1	ZINC000034755438	569655694	/nfs/dbraw/zinc/65/56/94/569655694.db2.gz	RYFWGGSKKDRCNV-UHFFFAOYSA-N	1	1	453.547	1.532	50	5		JDBAMO
O=C(NCCC[NH+]1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@H]12	ZINC000104920421	569847386	/nfs/dbraw/zinc/84/73/86/569847386.db2.gz	UNCAPKGEHGWIAC-FYYLOGMGSA-N	1	1	480.569	1.696	50	5		JDBAMO
O=[N+]([O-])c1c2nonc2c(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1NCCCO	ZINC000058121453	195365192	/nfs/dbraw/zinc/36/51/92/195365192.db2.gz	ZJIIHORMYKLGGH-UHFFFAOYSA-N	1	1	456.459	1.976	50	5		JDBAMO
CN(C)C(=O)[C@H]1CN(C(=O)c2ccc(N3CC[NH+](C)CC3)c([N+](=O)[O-])c2)c2ccccc2O1	ZINC000021677045	524017841	/nfs/dbraw/zinc/01/78/41/524017841.db2.gz	XFLSAPXGRGETMZ-OAQYLSRUSA-N	1	1	453.499	1.843	50	5		JDBAMO
Cc1cccn2c1nc1c(cc(C(=O)NCc3cccnc3)c(=N)n1CCC[NH+]1CCOCC1)c2=O	ZINC000008659825	525467520	/nfs/dbraw/zinc/46/75/20/525467520.db2.gz	IWLCZQOXTACJTO-UHFFFAOYSA-N	1	1	487.564	1.484	50	5		JDBAMO
N=c1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CCC[NH+]1CCOCC1	ZINC000008659824	526841471	/nfs/dbraw/zinc/84/14/71/526841471.db2.gz	VAAOSAARSJRKSX-UHFFFAOYSA-N	1	1	473.537	1.176	50	5		JDBAMO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1OC[C@@H](O)C[N@H+](CCO)Cc1ccccc1	ZINC000009550271	555348692	/nfs/dbraw/zinc/34/86/92/555348692.db2.gz	YZHVUMWALPIBOQ-IBGZPJMESA-N	1	1	479.555	1.614	50	5		JDBAMO
C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2[N+](=O)[O-])CC1	ZINC000009720465	555451961	/nfs/dbraw/zinc/45/19/61/555451961.db2.gz	LNBKUYZVKWEPHB-UHFFFAOYSA-N	1	1	459.572	1.999	50	5		JDBAMO
C[C@@H]1C[NH+](C(C)(C)CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C[C@@H](C)O1	ZINC000012554776	556039530	/nfs/dbraw/zinc/03/95/30/556039530.db2.gz	JVYMEPVLKNTTFB-HZPDHXFCSA-N	1	1	456.565	1.915	50	5		JDBAMO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1NCCC[NH+]1CCN(c2ncccn2)CC1	ZINC000023888268	556098865	/nfs/dbraw/zinc/09/88/65/556098865.db2.gz	KXSSREFCXDCZDC-UHFFFAOYSA-N	1	1	475.575	1.794	50	5		JDBAMO
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@@H+](Cc4ccccc4)C[C@H]32)C1=O	ZINC000035851800	569716579	/nfs/dbraw/zinc/71/65/79/569716579.db2.gz	YPKAFVXLYXTZST-FQEVSTJZSA-N	1	1	463.494	1.879	50	5		JDBAMO
N=c1c(C(=O)NCc2ccco2)cc2c(=O)n3ccccc3nc2n1CCC[NH+]1CCOCC1	ZINC000008663650	526840770	/nfs/dbraw/zinc/84/07/70/526840770.db2.gz	HLTRPZVTNMJRRZ-UHFFFAOYSA-N	1	1	462.510	1.374	50	5		JDBAMO
Cc1cccn2c1nc1c(cc(C(=O)NCc3ccco3)c(=N)n1CCC[NH+]1CCOCC1)c2=O	ZINC000009303009	555076119	/nfs/dbraw/zinc/07/61/19/555076119.db2.gz	INKQYFIGFRKDIU-UHFFFAOYSA-N	1	1	476.537	1.682	50	5		JDBAMO
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCOCC1	ZINC000019938270	555555854	/nfs/dbraw/zinc/55/58/54/555555854.db2.gz	FEPOOBWTOHFJEF-UHFFFAOYSA-N	1	1	462.528	1.629	50	5		JDBAMO
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(c2ccc(N3CC[NH+](CCO)CC3)nn2)CC1	ZINC000023006392	555999559	/nfs/dbraw/zinc/99/95/59/555999559.db2.gz	SMJHDDPQUIJZTQ-UHFFFAOYSA-N	1	1	475.937	1.115	50	5		JDBAMO
C[NH+]1CCN(c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc2[N+](=O)[O-])CC1	ZINC000013075546	556277098	/nfs/dbraw/zinc/27/70/98/556277098.db2.gz	WIFWEZHLGKHYGK-UHFFFAOYSA-N	1	1	491.545	1.632	50	5		JDBAMO
C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)[C@H]2C1	ZINC000245325527	570064292	/nfs/dbraw/zinc/06/42/92/570064292.db2.gz	FNDAVVMWWQOOQE-GCJKJVERSA-N	1	1	453.430	1.680	50	5		JDBAMO
C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)[C@H]2C1	ZINC000245325527	570064293	/nfs/dbraw/zinc/06/42/93/570064293.db2.gz	FNDAVVMWWQOOQE-GCJKJVERSA-N	1	1	453.430	1.680	50	5		JDBAMO
C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)[C@H]2C1	ZINC000245325530	570064335	/nfs/dbraw/zinc/06/43/35/570064335.db2.gz	FNDAVVMWWQOOQE-XMSQKQJNSA-N	1	1	453.430	1.680	50	5		JDBAMO
C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)[C@H]2C1	ZINC000245325530	570064336	/nfs/dbraw/zinc/06/43/36/570064336.db2.gz	FNDAVVMWWQOOQE-XMSQKQJNSA-N	1	1	453.430	1.680	50	5		JDBAMO
C[N@H+]1CCCN(C(=O)c2ccccc2NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1	ZINC000058134593	195365453	/nfs/dbraw/zinc/36/54/53/195365453.db2.gz	GGADYZMNSKHQJR-UHFFFAOYSA-N	1	1	467.482	1.737	50	5		JDBAMO
O=C1N(CN2CC[NH+](Cc3ccccc3)CC2)c2ccccc2C12OCC(CO)([N+](=O)[O-])CO2	ZINC000012376420	555964112	/nfs/dbraw/zinc/96/41/12/555964112.db2.gz	PBOKRZHQJBENGK-UHFFFAOYSA-N	1	1	468.510	1.016	50	5		JDBAMO
CC(C)NS(=O)(=O)c1ccc(NCCC[NH+]2CCN(c3ncccn3)CC2)c([N+](=O)[O-])c1	ZINC000023888302	556098801	/nfs/dbraw/zinc/09/88/01/556098801.db2.gz	YSUFSSQDGMSZJL-UHFFFAOYSA-N	1	1	463.564	1.696	50	5		JDBAMO
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH+](C[C@H](O)c2ccc(F)cc2)CC1	ZINC000032900825	556528424	/nfs/dbraw/zinc/52/84/24/556528424.db2.gz	NNQJXYLLQJZNMO-QFIPXVFZSA-N	1	1	494.545	1.610	50	5		JDBAMO
O=C(NCCN1CCOCC1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](C3CCCC3)C[C@@H]12	ZINC000035894842	569723182	/nfs/dbraw/zinc/72/31/82/569723182.db2.gz	DOIQQBZLTOTDEY-GGAORHGYSA-N	1	1	457.575	1.649	50	5		JDBAMO
O=C(NCCC[NH+]1CCOCC1)c1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c([N+](=O)[O-])c1	ZINC000020663191	195196745	/nfs/dbraw/zinc/19/67/45/195196745.db2.gz	LYRACOKDWFKDEF-QUCCMNQESA-N	1	1	481.553	1.832	50	5		JDBAMO
CC[NH+]1CCN(C(=O)Cn2c3cc(Cl)ccc3c(=O)n(-c3cccc([N+](=O)[O-])c3)c2=O)CC1	ZINC000096317835	130062316	/nfs/dbraw/zinc/06/23/16/130062316.db2.gz	IZBMETCJJPHKKG-UHFFFAOYSA-N	1	1	471.901	1.878	50	5		JDBAMO
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N2CC[NH+](Cc3ccccc3)CC2)CC1	ZINC000016192638	523915509	/nfs/dbraw/zinc/91/55/09/523915509.db2.gz	XJKMNMRDCSDSPG-UHFFFAOYSA-N	1	1	459.572	1.853	50	5		JDBAMO
O=C(NCCC[NH+]1CCOCC1)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036256088	527670668	/nfs/dbraw/zinc/67/06/68/527670668.db2.gz	LSOIVIBYMBDQHB-HSZRJFAPSA-N	1	1	487.601	1.750	50	5		JDBAMO
O=C(NCCC[NH+]1CCOCC1)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000036256085	527670894	/nfs/dbraw/zinc/67/08/94/527670894.db2.gz	LSOIVIBYMBDQHB-QHCPKHFHSA-N	1	1	487.601	1.750	50	5		JDBAMO
C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)[C@@H]2C1	ZINC000009128974	554926385	/nfs/dbraw/zinc/92/63/85/554926385.db2.gz	FNDAVVMWWQOOQE-PGRDOPGGSA-N	1	1	453.430	1.680	50	5		JDBAMO
C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)[C@@H]2C1	ZINC000009128974	554926387	/nfs/dbraw/zinc/92/63/87/554926387.db2.gz	FNDAVVMWWQOOQE-PGRDOPGGSA-N	1	1	453.430	1.680	50	5		JDBAMO
N=c1c(C(=O)NCCc2ccccc2)cc2c(=O)n3ccccc3nc2n1CCC[NH+]1CCOCC1	ZINC000009305567	555078694	/nfs/dbraw/zinc/07/86/94/555078694.db2.gz	MYQMLIGHBQDVAW-UHFFFAOYSA-N	1	1	486.576	1.823	50	5		JDBAMO
O=C(CN(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCOCC1	ZINC000019938266	555555698	/nfs/dbraw/zinc/55/56/98/555555698.db2.gz	VSCMZSFNJLKLQQ-UHFFFAOYSA-N	1	1	462.528	1.629	50	5		JDBAMO
C[C@@H]1C[N@H+](C(C)(C)CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C[C@H](C)O1	ZINC000012554779	556039555	/nfs/dbraw/zinc/03/95/55/556039555.db2.gz	JVYMEPVLKNTTFB-IYBDPMFKSA-N	1	1	456.565	1.915	50	5		JDBAMO
C[C@@H]1C[N@@H+](C(C)(C)CNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])C[C@H](C)O1	ZINC000012554779	556039558	/nfs/dbraw/zinc/03/95/58/556039558.db2.gz	JVYMEPVLKNTTFB-IYBDPMFKSA-N	1	1	456.565	1.915	50	5		JDBAMO
Cc1ccc2nc3c(cc(C(=O)NC4CCCC4)c(=N)n3CCC[NH+]3CCOCC3)c(=O)n2c1	ZINC000015952805	556087113	/nfs/dbraw/zinc/08/71/13/556087113.db2.gz	UGZZZVRRSJEMQB-UHFFFAOYSA-N	1	1	464.570	1.832	50	5		JDBAMO
COc1ccc(N(CC(=O)N2CC[NH+](C)CC2)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000019810467	556381286	/nfs/dbraw/zinc/38/12/86/556381286.db2.gz	UUCZDDKWUROOQQ-UHFFFAOYSA-N	1	1	462.528	1.881	50	5		JDBAMO
CC(=O)N1CCN(c2ccc(C(=O)Nc3cccc(C[N@@H+]4CCC[C@H]4C(N)=O)c3)cc2[N+](=O)[O-])CC1	ZINC000040158572	569822142	/nfs/dbraw/zinc/82/21/42/569822142.db2.gz	OILIIAILCDTKIR-QFIPXVFZSA-N	1	1	494.552	1.965	50	5		JDBAMO
CC(=O)N1CCN(c2ccc(C(=O)Nc3cccc(C[N@H+]4CCC[C@H]4C(N)=O)c3)cc2[N+](=O)[O-])CC1	ZINC000040158572	569822143	/nfs/dbraw/zinc/82/21/43/569822143.db2.gz	OILIIAILCDTKIR-QFIPXVFZSA-N	1	1	494.552	1.965	50	5		JDBAMO
C[C@@H]1C[N@H+](C(C)(C)CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])C[C@H](C)O1	ZINC000012595807	195043503	/nfs/dbraw/zinc/04/35/03/195043503.db2.gz	VIVWGEJMPLTBKH-CALCHBBNSA-N	1	1	469.608	1.831	50	5		JDBAMO
C[C@@H]1C[N@@H+](C(C)(C)CNc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2[N+](=O)[O-])C[C@H](C)O1	ZINC000012595807	195043506	/nfs/dbraw/zinc/04/35/06/195043506.db2.gz	VIVWGEJMPLTBKH-CALCHBBNSA-N	1	1	469.608	1.831	50	5		JDBAMO
CC[NH+]1CCN(C(=O)Cn2c3cc(Cl)ccc3c(=O)n(-c3ccc([N+](=O)[O-])cc3)c2=O)CC1	ZINC000096317856	130062718	/nfs/dbraw/zinc/06/27/18/130062718.db2.gz	HEJJWAADABWQHB-UHFFFAOYSA-N	1	1	471.901	1.878	50	5		JDBAMO
COc1ccc(CCn2c(=N)c(C(=O)N3CC[NH+](C)CC3)cc3c2nc2ccccn2c3=O)cc1	ZINC000004301605	523984745	/nfs/dbraw/zinc/98/47/45/523984745.db2.gz	FHPWQGWGHZOREF-UHFFFAOYSA-N	1	1	472.549	1.768	50	5		JDBAMO
O=C(COC(=O)c1cc([N+](=O)[O-])ccc1N1CCOCC1)NCC1([NH+]2CCOCC2)CCCCC1	ZINC000014702417	526912740	/nfs/dbraw/zinc/91/27/40/526912740.db2.gz	VDDAJMJOQUOHAR-UHFFFAOYSA-N	1	1	490.557	1.740	50	5		JDBAMO
CN1C(=O)N(C)C(=O)C(Cc2ccc([N+](=O)[O-])cc2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O	ZINC000002139056	554063511	/nfs/dbraw/zinc/06/35/11/554063511.db2.gz	KOOCUIVPYQKONI-ZWKOTPCHSA-N	1	1	493.520	1.455	50	5	biogenic	JDBAMO
CN(C)C(=O)C[N@@H+]1CCCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1	ZINC000032823958	556504501	/nfs/dbraw/zinc/50/45/01/556504501.db2.gz	GQYZEUOLIKWPSJ-UHFFFAOYSA-N	1	1	467.592	1.760	50	5		JDBAMO
CN(C)C(=O)C[N@H+]1CCCN(c2ccc(S(=O)(=O)N3CCCCCC3)cc2[N+](=O)[O-])CC1	ZINC000032823958	556504506	/nfs/dbraw/zinc/50/45/06/556504506.db2.gz	GQYZEUOLIKWPSJ-UHFFFAOYSA-N	1	1	467.592	1.760	50	5		JDBAMO
O=C(NCCC[NH+]1CCOCC1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3ccccn3)C[C@@H]12	ZINC000035894589	569723025	/nfs/dbraw/zinc/72/30/25/569723025.db2.gz	UNCAPKGEHGWIAC-GMAHTHKFSA-N	1	1	480.569	1.696	50	5		JDBAMO
O=[N+]([O-])c1ccc(CN2CCN(CC(O)C[NH+]3CCN(Cc4ccc([N+](=O)[O-])cc4)CC3)CC2)cc1	ZINC000097464840	569745103	/nfs/dbraw/zinc/74/51/03/569745103.db2.gz	MUILEZAGSFFOAL-UHFFFAOYSA-N	1	1	498.584	1.799	50	5		JDBAMO
CC(=O)N1CCN(c2ccc(C(=O)Nc3cccc(C[N@@H+]4CCC[C@@H]4C(N)=O)c3)cc2[N+](=O)[O-])CC1	ZINC000040158571	569822169	/nfs/dbraw/zinc/82/21/69/569822169.db2.gz	OILIIAILCDTKIR-JOCHJYFZSA-N	1	1	494.552	1.965	50	5		JDBAMO
CC(=O)N1CCN(c2ccc(C(=O)Nc3cccc(C[N@H+]4CCC[C@@H]4C(N)=O)c3)cc2[N+](=O)[O-])CC1	ZINC000040158571	569822170	/nfs/dbraw/zinc/82/21/70/569822170.db2.gz	OILIIAILCDTKIR-JOCHJYFZSA-N	1	1	494.552	1.965	50	5		JDBAMO