smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(OC)cc2)cc1[N+](=O)[O-]	ZINC000013560020	562975166	/nfs/dbraw/zinc/97/51/66/562975166.db2.gz	YTOWYJCAAROULL-UHFFFAOYSA-N	0	0	452.489	3.939	1	5		JHBFRN
O=c1n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c(C2CC2)nn1-c1ccccc1[N+](=O)[O-]	ZINC000013832659	562999840	/nfs/dbraw/zinc/99/98/40/562999840.db2.gz	BPWHGUFERPAUEX-UHFFFAOYSA-N	0	0	480.488	3.715	1	5		JHBFRN
CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCN[C@H](C(=O)N(C)C)C2)cc1[N+](=O)[O-]	ZINC000013863824	563003660	/nfs/dbraw/zinc/00/36/60/563003660.db2.gz	ACJAZSQRMWXCLM-XETPZZHUSA-N	0	0	482.606	3.771	1	5		JHBFRN
NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1	ZINC000015937508	563012364	/nfs/dbraw/zinc/01/23/64/563012364.db2.gz	GAQMXNGFJJSBIO-QGZVFWFLSA-N	0	0	461.316	3.526	3	5		JHBFRN
CCOC(=O)C(=O)c1cc2cc(Cl)ccc2n1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000028114553	563056560	/nfs/dbraw/zinc/05/65/60/563056560.db2.gz	GNWVASITPSGMSF-UHFFFAOYSA-N	0	0	471.274	3.839	1	5		JHBFRN
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3ccc([N+](=O)[O-])cc32)cc1	ZINC000029061080	563093903	/nfs/dbraw/zinc/09/39/03/563093903.db2.gz	NBBMIJGROOZDFJ-MRXNPFEDSA-N	0	0	453.402	3.593	1	5		JHBFRN
COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@@H]1O	ZINC000029407017	563102908	/nfs/dbraw/zinc/10/29/08/563102908.db2.gz	DTVKEHIRQHDEEO-FUPPJEDESA-N	0	0	488.928	3.850	1	5		JHBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049785122	563203781	/nfs/dbraw/zinc/20/37/81/563203781.db2.gz	JJNDZPAFHHQDRU-QHCPKHFHSA-N	0	0	466.490	3.763	1	5		JHBFRN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@+]([O-])(Cc2ccccc2Cl)CCO1	ZINC000253683934	717168019	/nfs/dbraw/zinc/16/80/19/717168019.db2.gz	IRGLELJVONQZOY-QWXGXRTQSA-N	0	0	454.354	3.618	1	5		JHBFRN
O=C(Oc1ccc(F)cc1)N1C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])c4ccccc43)C(=O)N12	ZINC000003948656	562930549	/nfs/dbraw/zinc/93/05/49/562930549.db2.gz	BSLVWSICEUYFTE-SZFUDVHCSA-N	0	0	476.420	3.680	1	5		JHBFRN
O=C1CCNC(=O)N1[C@@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000013587503	562977198	/nfs/dbraw/zinc/97/71/98/562977198.db2.gz	ZZYVXLSQMIKCKV-QFIPXVFZSA-N	0	0	460.490	3.979	1	5		JHBFRN
COC(=O)[C@H]1CNCCN1C(=O)/C=C/c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1	ZINC000013863818	563003662	/nfs/dbraw/zinc/00/36/62/563003662.db2.gz	YDZZFBICTXOYAW-WAEYIKQSSA-N	0	0	469.563	3.856	1	5		JHBFRN
O=C([O-])c1cn(-c2ccc(F)cc2)c2nc(N3CCC([NH+]4CCCCC4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000028868026	563083886	/nfs/dbraw/zinc/08/38/86/563083886.db2.gz	KYOFWUQTVMPYJP-UHFFFAOYSA-N	0	0	495.511	3.586	1	5		JHBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)[C@@H](OC=O)[C@@H](OC=O)C(C)(C)O2	ZINC000043120341	563167456	/nfs/dbraw/zinc/16/74/56/563167456.db2.gz	FNCPMQXFTDUKKI-JWQCQUIFSA-N	0	0	461.470	3.780	1	5		JHBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)c(OC)c2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049112849	563202582	/nfs/dbraw/zinc/20/25/82/563202582.db2.gz	CPAWZCWMOPXPAA-QHCPKHFHSA-N	0	0	482.489	3.763	1	5		JHBFRN
CCOC(=O)C[C@@H]1CCN(C(=O)c2ccccc2)[C@@H]2Cc3c4ccccc4[nH]c3[C@@]21C[N+](=O)[O-]	ZINC000005849665	562935541	/nfs/dbraw/zinc/93/55/41/562935541.db2.gz	XXNGEZVFFRBSHS-QCIUDXLNSA-N	0	0	461.518	3.723	1	5		JHBFRN
CC1(C)C=C(n2ccccc2=O)c2cc(S(=O)(=O)Nc3ccc([N+](=O)[O-])cc3)ccc2O1	ZINC000013472641	562965993	/nfs/dbraw/zinc/96/59/93/562965993.db2.gz	LHVABCOWYUOGCJ-UHFFFAOYSA-N	0	0	453.476	3.618	1	5		JHBFRN
CCCCNc1ccc([C@@H](CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-]	ZINC000013878940	563004099	/nfs/dbraw/zinc/00/40/99/563004099.db2.gz	RYSWLDODLKPOMY-GOSISDBHSA-N	0	0	477.359	3.845	3	5		JHBFRN
CCOC(=O)C1=C(COc2ccncc2)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000027712093	563049818	/nfs/dbraw/zinc/04/98/18/563049818.db2.gz	MMTWGTFFONDRST-VLMSHNLISA-N	0	0	453.451	3.860	1	5		JHBFRN
COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@H]1O	ZINC000029400570	563102475	/nfs/dbraw/zinc/10/24/75/563102475.db2.gz	DTVKEHIRQHDEEO-QZNHQXDQSA-N	0	0	488.928	3.850	1	5		JHBFRN
CCOC(=O)C[C@@H]1CCN(C(=O)c2ccccc2)[C@@H]2Cc3c4ccccc4[nH]c3[C@]21C[N+](=O)[O-]	ZINC000031896076	563108849	/nfs/dbraw/zinc/10/88/49/563108849.db2.gz	XXNGEZVFFRBSHS-MNDLBQGCSA-N	0	0	461.518	3.723	1	5		JHBFRN
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N(C2CCCCC2)S(=O)(=O)N1C1CCCCC1	ZINC000039014289	563135984	/nfs/dbraw/zinc/13/59/84/563135984.db2.gz	TZIDBNVUGFHPAB-UHFFFAOYSA-N	0	0	461.540	3.559	1	5		JHBFRN
CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000040873388	563151696	/nfs/dbraw/zinc/15/16/96/563151696.db2.gz	VMYOQVIJHSJOQR-OALUTQOASA-N	0	0	450.520	3.546	1	5		JHBFRN
CCCCCC(=O)OC[C@H](CC[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC	ZINC000012503942	717107145	/nfs/dbraw/zinc/10/71/45/717107145.db2.gz	BRTDPJPTKQNAET-IBGZPJMESA-O	0	0	452.549	3.900	1	5	in-vivo	JHBFRN
Cn1c2ccc3cc2c(=S)c2cc(ccc21)OCCOCCOCCOCCOCCO3	ZINC000005741475	562934733	/nfs/dbraw/zinc/93/47/33/562934733.db2.gz	CUTDYCXVBYTFSA-UHFFFAOYSA-N	0	0	459.564	3.899	1	5		JHBFRN
COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@@H]2CO)cc(OC)c1O	ZINC000013381017	562962190	/nfs/dbraw/zinc/96/21/90/562962190.db2.gz	MIKIHCHUGBZLHD-KNQAVFIVSA-N	0	0	466.442	3.551	1	5		JHBFRN
COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@@H]2CO)cc(OC)c1O	ZINC000013381018	562962220	/nfs/dbraw/zinc/96/22/20/562962220.db2.gz	KYMAQUKJWPJDTA-XXBNENTESA-N	0	0	496.468	3.560	1	5		JHBFRN
COc1ccc(CCNc2ccc([C@H](CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])cc1	ZINC000013878873	563004135	/nfs/dbraw/zinc/00/41/35/563004135.db2.gz	ZAYTUVXQDHVKFB-QFIPXVFZSA-N	0	0	462.506	3.605	3	5		JHBFRN
O=C(NCCNc1ccc([N+](=O)[O-])c2nonc21)C(=O)c1c2ccccc2[nH]c1-c1ccc(F)cc1	ZINC000014977730	563010732	/nfs/dbraw/zinc/01/07/32/563010732.db2.gz	MMGAUWNHCXITHQ-UHFFFAOYSA-N	0	0	488.435	3.829	1	5		JHBFRN
O=C(N[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C1)OCc1ccccc1	ZINC000027989745	563053932	/nfs/dbraw/zinc/05/39/32/563053932.db2.gz	QCJZRFLDPMKTMP-MZYLBHOOSA-N	0	0	495.532	3.838	1	5		JHBFRN
O=C(OC[C@@]1(CO)C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1)c1ccc(C(F)(F)F)cc1	ZINC000042922684	563163748	/nfs/dbraw/zinc/16/37/48/563163748.db2.gz	OVKXZUMJPYMUCZ-WKSDAVQWSA-N	0	0	451.353	3.532	1	5		JHBFRN
O=C(Nn1c(=O)c2n[nH]c(-c3ccc(F)cc3)c2nc1-c1cccc([N+](=O)[O-])c1)c1ccccc1	ZINC000049033837	563198323	/nfs/dbraw/zinc/19/83/23/563198323.db2.gz	JZYYZOIUGDCPNW-UHFFFAOYSA-N	0	0	470.420	3.885	1	5		JHBFRN
Cn1cnnc1Sc1ccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1[N+](=O)[O-]	ZINC000003281747	562926892	/nfs/dbraw/zinc/92/68/92/562926892.db2.gz	CKYATKIGHOOUQR-UHFFFAOYSA-N	0	0	482.305	3.977	3	5	aggregator	JHBFRN
CCOC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)cc(NC(=O)c2cc(N)cc(OC)c2)c1	ZINC000027315332	563042621	/nfs/dbraw/zinc/04/26/21/563042621.db2.gz	KGKPAFSWOFVZLD-UHFFFAOYSA-N	0	0	478.461	3.867	1	5		JHBFRN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCO1	ZINC000027706804	563049546	/nfs/dbraw/zinc/04/95/46/563049546.db2.gz	XCUXELXFPNQHFU-HNNXBMFYSA-N	0	0	483.352	3.513	1	5		JHBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)c(OC)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049112850	563202585	/nfs/dbraw/zinc/20/25/85/563202585.db2.gz	CPAWZCWMOPXPAA-HSZRJFAPSA-N	0	0	482.489	3.763	1	5		JHBFRN
CCCCCC(=O)OC[C@@H](CC[P@@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC	ZINC000012503941	717107021	/nfs/dbraw/zinc/10/70/21/717107021.db2.gz	BRTDPJPTKQNAET-LJQANCHMSA-O	0	0	452.549	3.900	1	5	in-vivo	JHBFRN
Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)CCCC(=O)[O-])ccc1n2C	ZINC000002004579	562924375	/nfs/dbraw/zinc/92/43/75/562924375.db2.gz	QQCPKTHQJNAFGC-UHFFFAOYSA-N	0	0	490.560	3.640	1	5		JHBFRN
O=C([C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccccc2)=NN1c1ccccc1)N1CCOC1=O	ZINC000013813790	562996087	/nfs/dbraw/zinc/99/60/87/562996087.db2.gz	UVOBZAZNIFBPQV-FYYLOGMGSA-N	0	0	456.458	3.950	3	5	aggregator	JHBFRN
CO[C@]1(c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)Oc2ccccc2C(=O)[C@@]1(O)OC	ZINC000040939622	563158796	/nfs/dbraw/zinc/15/87/96/563158796.db2.gz	UVWWOEDXYDXXHY-CLJLJLNGSA-N	0	0	487.468	3.857	1	5		JHBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049785362	563203766	/nfs/dbraw/zinc/20/37/66/563203766.db2.gz	WGBGXHMGSAULRA-JOCHJYFZSA-N	0	0	452.463	3.755	1	5		JHBFRN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)/C=C/c1ccccc1	ZINC000008661101	521449364	/nfs/dbraw/zinc/44/93/64/521449364.db2.gz	WQZITHSIDDEPNC-DOLMHXINSA-N	0	0	494.507	3.608	1	5		JHBFRN
COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@@H]2CO)cc(OC)c1O	ZINC000013381020	562962223	/nfs/dbraw/zinc/96/22/23/562962223.db2.gz	KYMAQUKJWPJDTA-AUSIDOKSSA-N	0	0	496.468	3.560	1	5		JHBFRN
O=[N+]([O-])c1ccc(COC2=NS(=O)(=O)N(Cc3ccc([N+](=O)[O-])cc3)c3ccccc32)cc1	ZINC000026944955	563037837	/nfs/dbraw/zinc/03/78/37/563037837.db2.gz	MIIIVSAFKRTLTE-UHFFFAOYSA-N	0	0	468.447	3.731	1	5		JHBFRN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCO1	ZINC000027706799	563049514	/nfs/dbraw/zinc/04/95/14/563049514.db2.gz	XCUXELXFPNQHFU-OAHLLOKOSA-N	0	0	483.352	3.513	1	5		JHBFRN
O=C(c1cccs1)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000027859685	563052152	/nfs/dbraw/zinc/05/21/52/563052152.db2.gz	SKDNOLIVAXXQET-UHFFFAOYSA-N	0	0	481.511	3.901	1	5		JHBFRN
COC(=O)C1=C(C(=O)OC)N(c2ccncc2)C(c2ccco2)=C[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000031895911	563108819	/nfs/dbraw/zinc/10/88/19/563108819.db2.gz	OPHUQPBNNIDRHB-KRWDZBQOSA-N	0	0	461.430	3.828	1	5		JHBFRN
C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@H](O)[C@H]1O	ZINC000036411148	563129925	/nfs/dbraw/zinc/12/99/25/563129925.db2.gz	SWCLUMXYGOQPKF-OTHVEVMISA-N	0	0	469.497	3.684	1	5		JHBFRN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N+]([O-])(Cc2ccccc2Cl)CCO1	ZINC000027717247	717115272	/nfs/dbraw/zinc/11/52/72/717115272.db2.gz	IRGLELJVONQZOY-GJNAARLKSA-N	0	0	454.354	3.618	1	5		JHBFRN
COc1ccc2[nH]c3c(ncnc3N3CCN(CCc4ccc(F)c(F)c4)CC3)c2c1[N+](=O)[O-]	ZINC000013559663	562974964	/nfs/dbraw/zinc/97/49/64/562974964.db2.gz	FJCDFWMUVBMOQJ-UHFFFAOYSA-N	0	0	468.464	3.671	1	5		JHBFRN
CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000040873392	563151701	/nfs/dbraw/zinc/15/17/01/563151701.db2.gz	VMYOQVIJHSJOQR-RBUKOAKNSA-N	0	0	450.520	3.546	1	5		JHBFRN
CO[C@]1(O)C(=O)c2ccccc2O[C@@]1(OC)c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1	ZINC000040939624	563158790	/nfs/dbraw/zinc/15/87/90/563158790.db2.gz	UVWWOEDXYDXXHY-FTJBHMTQSA-N	0	0	487.468	3.857	1	5		JHBFRN
O=C(Nn1c(=O)c2n[nH]c(-c3ccc(Cl)cc3)c2nc1-c1cccc([N+](=O)[O-])c1)c1cccnc1	ZINC000049089220	563201803	/nfs/dbraw/zinc/20/18/03/563201803.db2.gz	QHFBOGZEDHXQFJ-UHFFFAOYSA-N	0	0	487.863	3.794	1	5		JHBFRN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N+]([O-])(Cc2ccccc2Cl)CCO1	ZINC000027717254	717115279	/nfs/dbraw/zinc/11/52/79/717115279.db2.gz	IRGLELJVONQZOY-DKJAIQOISA-N	0	0	454.354	3.618	1	5		JHBFRN
COc1ccc2c(c1)C(=O)[C@@](Nc1ccc(C=O)cc1)(OC)[C@@](OC)(c1ccc([N+](=O)[O-])cc1)O2	ZINC000001638884	562922117	/nfs/dbraw/zinc/92/21/17/562922117.db2.gz	JODSMLPBXCWQCF-JWQCQUIFSA-N	0	0	478.457	3.945	1	5		JHBFRN
COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@H]2CO)cc(OC)c1O	ZINC000013381014	562962194	/nfs/dbraw/zinc/96/21/94/562962194.db2.gz	MIKIHCHUGBZLHD-SIKLNZKXSA-N	0	0	466.442	3.551	1	5		JHBFRN
CO[P@]1(=O)C=C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)O1	ZINC000013659975	562982084	/nfs/dbraw/zinc/98/20/84/562982084.db2.gz	PIHSYEZZJNURHZ-QSAIWZQVSA-N	0	0	452.425	3.926	3	5		JHBFRN
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)N(C(=O)NCc2ccccc2)C(=O)N1	ZINC000013820417	562997419	/nfs/dbraw/zinc/99/74/19/562997419.db2.gz	YIOFPEQCJMBGBV-HXUWFJFHSA-N	0	0	452.467	3.797	1	5		JHBFRN
COC(=O)[C@@H]1CNCCN1C(=O)/C=C/c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1	ZINC000013863817	563003609	/nfs/dbraw/zinc/00/36/09/563003609.db2.gz	YDZZFBICTXOYAW-BQYDLMEBSA-N	0	0	469.563	3.856	1	5		JHBFRN
O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)cc2F)CC1	ZINC000040952508	563159913	/nfs/dbraw/zinc/15/99/13/563159913.db2.gz	ZSYCJBVBJHXYQQ-UHFFFAOYSA-N	0	0	482.434	3.552	1	5		JHBFRN
O[C@@H]1CO[C@H](n2c3ccc(Br)cc3c3ccc4c5ccccc5[nH]c4c32)[C@@H](O)[C@@H]1O	ZINC000001858503	562923547	/nfs/dbraw/zinc/92/35/47/562923547.db2.gz	ZBCFRWVVLBKZQZ-QQUTXWOLSA-N	0	0	467.319	3.803	1	5		JHBFRN
COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Cl)c([N+](=O)[O-])c4)CC3)c2cc1OC	ZINC000013474795	562966789	/nfs/dbraw/zinc/96/67/89/562966789.db2.gz	JIJZJOKGJUGWGQ-UHFFFAOYSA-N	0	0	472.889	3.563	1	5		JHBFRN
CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc([N+](=O)[O-])cc3)c(=O)[nH]c21	ZINC000013683955	562984240	/nfs/dbraw/zinc/98/42/40/562984240.db2.gz	RXCJXZRYWBZIJH-UHFFFAOYSA-N	0	0	453.495	3.986	1	5		JHBFRN
COC(=O)[C@H]1CN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CCN1	ZINC000013863820	563003641	/nfs/dbraw/zinc/00/36/41/563003641.db2.gz	DEABNERZBCCLOD-SINXNMPMSA-N	0	0	469.563	3.856	1	5		JHBFRN
CCc1c(=O)[nH]c(=O)n(COCc2ccc([N+](=O)[O-])cc2)c1C(=O)c1cccc2ccccc21	ZINC000028652513	563074071	/nfs/dbraw/zinc/07/40/71/563074071.db2.gz	QUYQAODGOPXGOG-UHFFFAOYSA-N	0	0	459.458	3.566	1	5		JHBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4nc1n3C)[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)O2	ZINC000043197036	563168457	/nfs/dbraw/zinc/16/84/57/563168457.db2.gz	GDEWEGOFIXJWNU-DQEYMECFSA-N	0	0	490.512	3.955	1	5		JHBFRN
CC1(C)N=C(NC(=O)Nc2ccc([N+](=O)[O-])cc2)NC(=N)N1OCc1cccc2ccccc21	ZINC000045321868	563188385	/nfs/dbraw/zinc/18/83/85/563188385.db2.gz	CUJCMKGFXXPGOK-UHFFFAOYSA-N	0	0	461.482	3.724	1	5		JHBFRN
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Cl)cn2)c([N+](=O)[O-])c1	ZINC000001617620	562921625	/nfs/dbraw/zinc/92/16/25/562921625.db2.gz	HUXRBUKWTWHLEZ-UHFFFAOYSA-N	0	0	458.774	3.701	1	5		JHBFRN
CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1ccc(S(C)(=O)=O)cc1	ZINC000014970326	563009647	/nfs/dbraw/zinc/00/96/47/563009647.db2.gz	MERHVMGGAUMJAS-UHFFFAOYSA-N	0	0	452.507	3.889	1	5		JHBFRN
NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCC2)c([N+](=O)[O-])c1	ZINC000015936262	563012102	/nfs/dbraw/zinc/01/21/02/563012102.db2.gz	LWPWXALZQIMXPL-QGZVFWFLSA-N	0	0	461.316	3.668	3	5		JHBFRN
O=C(Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)C(=O)Nc1cc(Cl)c(Cl)cc1Cl	ZINC000017216109	563013824	/nfs/dbraw/zinc/01/38/24/563013824.db2.gz	LIHHEZRADIVIOJ-UHFFFAOYSA-N	0	0	455.641	3.954	1	5		JHBFRN
COc1cc(OC)c2c(c1)n(C)c1cc(N3CCN(c4nc5ccccc5o4)CC3)c(N)cc1c2=O	ZINC000040423258	563142265	/nfs/dbraw/zinc/14/22/65/563142265.db2.gz	RAUPJGSYZCVRMN-UHFFFAOYSA-N	0	0	485.544	3.759	1	5		JHBFRN
Cc1ccc2c(ccc3c2O[C@@H](CN2CCN(c4ccc5cc([N+](=O)[O-])ccc5n4)CC2)CO3)n1	ZINC000042990149	563163942	/nfs/dbraw/zinc/16/39/42/563163942.db2.gz	KRIGTODSZRNOTC-FQEVSTJZSA-N	0	0	471.517	3.962	1	5		JHBFRN
COc1cc(Cc2cnc(N)nc2N)cc(OCCCCc2ccc([N+](=O)[O-])cc2)c1OC	ZINC000045168923	563173901	/nfs/dbraw/zinc/17/39/01/563173901.db2.gz	HJLFXHVEYVKTFS-UHFFFAOYSA-N	0	0	453.499	3.559	1	5		JHBFRN
O=C(Nn1c(=O)c2n[nH]c(CCc3ccccc3)c2nc1-c1cccc([N+](=O)[O-])c1)c1ccccc1	ZINC000049033107	563198131	/nfs/dbraw/zinc/19/81/31/563198131.db2.gz	XPAGDQWLMWMPEF-UHFFFAOYSA-N	0	0	480.484	3.864	1	5		JHBFRN
Cn1c2cccc([N+](=O)[O-])c2c2ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c21	ZINC000013559664	562974986	/nfs/dbraw/zinc/97/49/86/562974986.db2.gz	DMLYJUNKHVPUCR-UHFFFAOYSA-N	0	0	452.465	3.673	1	5		JHBFRN
CN(C)S(=O)(=O)c1ccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cc1	ZINC000014970333	563009661	/nfs/dbraw/zinc/00/96/61/563009661.db2.gz	XOVWIHXYIVWKEJ-UHFFFAOYSA-N	0	0	481.549	3.736	1	5		JHBFRN
O=C1C[C@H](c2cccc(Br)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccc[n+]([O-])c1	ZINC000026503506	563029364	/nfs/dbraw/zinc/02/93/64/563029364.db2.gz	PVKYXUTYJZDRCH-MZYLBHOOSA-N	0	0	498.333	3.691	1	5		JHBFRN
CCN(CC)C(=O)c1c2nc(C)oc2c(C)c2oc3c(C)c(=O)c(N)c(C(=O)N(CC)CC)c-3nc21	ZINC000027713578	563049911	/nfs/dbraw/zinc/04/99/11/563049911.db2.gz	MOUFITOGSCDDCP-UHFFFAOYSA-N	0	0	493.564	3.905	1	5		JHBFRN
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)ccc1O	ZINC000028712803	563077173	/nfs/dbraw/zinc/07/71/73/563077173.db2.gz	NMUIIBINAGQAHR-QFIPXVFZSA-N	0	0	499.483	3.839	1	5		JHBFRN
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3c2cccc3[N+](=O)[O-])cc1	ZINC000029060984	563093873	/nfs/dbraw/zinc/09/38/73/563093873.db2.gz	DKVMUSUBWRUPMT-HNNXBMFYSA-N	0	0	453.402	3.593	1	5		JHBFRN
CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCCCc2ccccc2)[C@H]1c1ncc([N+](=O)[O-])n1C	ZINC000040392322	563137940	/nfs/dbraw/zinc/13/79/40/563137940.db2.gz	GTPYCDWSOAOISZ-QHCPKHFHSA-N	0	0	495.580	3.608	1	5		JHBFRN
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2Br)cc1[N+](=O)[O-]	ZINC000040955346	563160728	/nfs/dbraw/zinc/16/07/28/563160728.db2.gz	BVVUYKBQESOMKJ-UHFFFAOYSA-N	0	0	482.239	3.871	1	5		JHBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049785361	563203765	/nfs/dbraw/zinc/20/37/65/563203765.db2.gz	WGBGXHMGSAULRA-QFIPXVFZSA-N	0	0	452.463	3.755	1	5		JHBFRN
O=C(CNC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc21)Nc1ccccc1	ZINC000001549271	562921082	/nfs/dbraw/zinc/92/10/82/562921082.db2.gz	JKHBZFDAGCVQJB-VWLOTQADSA-N	0	0	496.523	3.844	1	5		JHBFRN
C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cc(N)ccc1[N+](=O)[O-]	ZINC000013444903	562963931	/nfs/dbraw/zinc/96/39/31/562963931.db2.gz	UHYJRLCDGNNSDD-FYJGNVAPSA-N	0	0	470.482	3.831	1	5		JHBFRN
COc1cc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cnc1N1CCOCC1	ZINC000014970366	563009645	/nfs/dbraw/zinc/00/96/45/563009645.db2.gz	QLBPKSGIVPWWMN-UHFFFAOYSA-N	0	0	490.535	3.726	1	5		JHBFRN
NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(NC2CCC2)c([N+](=O)[O-])c1	ZINC000015936263	563012116	/nfs/dbraw/zinc/01/21/16/563012116.db2.gz	LWPWXALZQIMXPL-KRWDZBQOSA-N	0	0	461.316	3.668	3	5		JHBFRN
CCOC(=O)c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)cc(NC(=O)c2cc(N)cc([N+](=O)[O-])c2)c1	ZINC000027311453	563042534	/nfs/dbraw/zinc/04/25/34/563042534.db2.gz	BZIUJOYCYKODHD-UHFFFAOYSA-N	0	0	493.432	3.767	1	5		JHBFRN
CCOc1cc(OCC)nc(NC(=S)NC(=O)c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1	ZINC000028566035	563069553	/nfs/dbraw/zinc/06/95/53/563069553.db2.gz	YTKDABNTSJIMPW-UHFFFAOYSA-N	0	0	457.468	3.569	1	5		JHBFRN
CCN(CC)c1nc(C)c([N+](=O)[O-])c(NCCNC(=S)Nc2cccc(Br)c2)n1	ZINC000040420419	563141310	/nfs/dbraw/zinc/14/13/10/563141310.db2.gz	NHLXGOGTTDWZPR-UHFFFAOYSA-N	0	0	482.408	3.700	1	5		JHBFRN
CCCOc1cc(OC)cc2c1c(=O)c1cc(N)c(N3CCN(c4ccccn4)CC3)cc1n2C	ZINC000040951919	563159772	/nfs/dbraw/zinc/15/97/72/563159772.db2.gz	DEXBYNBUSXOIRI-UHFFFAOYSA-N	0	0	473.577	3.793	1	5		JHBFRN
COC(=O)C1=C(C(=O)OC)N(c2ccncc2)C(c2ccco2)=C[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000005581849	562934338	/nfs/dbraw/zinc/93/43/38/562934338.db2.gz	OPHUQPBNNIDRHB-QGZVFWFLSA-N	0	0	461.430	3.828	1	5		JHBFRN
COc1ccc(CCNc2ccc([C@@H](CC(N)=O)NC(=O)c3ccccc3)cc2[N+](=O)[O-])cc1	ZINC000013878872	563004130	/nfs/dbraw/zinc/00/41/30/563004130.db2.gz	ZAYTUVXQDHVKFB-JOCHJYFZSA-N	0	0	462.506	3.605	3	5		JHBFRN
CC(C)c1ccc2nc3ccc(S(=O)(=O)NCCCCc4cccnc4)cn3c(=O)c2c1	ZINC000027525404	563045506	/nfs/dbraw/zinc/04/55/06/563045506.db2.gz	CUWDEWBTCUPBBR-UHFFFAOYSA-N	0	0	450.564	3.667	1	5		JHBFRN
COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C4)c2c1	ZINC000028817539	563079859	/nfs/dbraw/zinc/07/98/59/563079859.db2.gz	MHZSYGKSGLLVIH-SFHVURJKSA-N	0	0	457.490	3.933	1	5		JHBFRN
COc1c(N2CCC([NH+]3CCCCC3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000029123768	563094325	/nfs/dbraw/zinc/09/43/25/563094325.db2.gz	WBLJYUKZFFAHGN-UHFFFAOYSA-N	0	0	488.516	3.545	1	5		JHBFRN
O=C(N[C@@H](Cc1ccc(OCC[C@H]2CO2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000029389227	563101561	/nfs/dbraw/zinc/10/15/61/563101561.db2.gz	LJJXKHAFQAPAPF-ZEQRLZLVSA-N	0	0	475.501	3.742	1	5		JHBFRN
O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])CC1	ZINC000040395540	563139309	/nfs/dbraw/zinc/13/93/09/563139309.db2.gz	PDMGMCAOZWRIRU-UHFFFAOYSA-N	0	0	490.340	3.758	1	5		JHBFRN
O=C(OC[C@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1)c1ccc([N+](=O)[O-])cc1	ZINC000040895905	563153956	/nfs/dbraw/zinc/15/39/56/563153956.db2.gz	BVAXNTPKHDOQQH-TXRMIHFUSA-N	0	0	451.353	3.532	1	5		JHBFRN
CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3o2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000043009990	563164012	/nfs/dbraw/zinc/16/40/12/563164012.db2.gz	UWQXCBLLULZNAC-UHFFFAOYSA-N	0	0	451.458	3.629	1	5		JHBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3cccc(OCCCN4CCOCC4)c3)c1)C2	ZINC000045316787	563187541	/nfs/dbraw/zinc/18/75/41/563187541.db2.gz	ZPKJPEWHKHFGPK-DEOSSOPVSA-N	0	0	494.548	3.537	1	5		JHBFRN
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])[C@H](C)N(C(=O)c1cc(OC)c(OC)c(OC)c1)CC3	ZINC000005885861	562935665	/nfs/dbraw/zinc/93/56/65/562935665.db2.gz	ASBZUCQMVJQGRJ-LBPRGKRZSA-N	0	0	455.467	3.870	1	5		JHBFRN
CN1CC(=O)N([C@H](CCc2ccncc2)COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C1=O	ZINC000013587502	562977208	/nfs/dbraw/zinc/97/72/08/562977208.db2.gz	LCZJRNQREDWPOJ-JOCHJYFZSA-N	0	0	460.490	3.931	1	5		JHBFRN
CCOC(=O)C1=C(COc2ccncc2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000027712089	563049835	/nfs/dbraw/zinc/04/98/35/563049835.db2.gz	MMTWGTFFONDRST-SSRRSSPNSA-N	0	0	453.451	3.860	1	5		JHBFRN
O=C(N[C@@H](Cc1ccc(OCC[C@@H]2CO2)cc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)c1ccccc1	ZINC000029389224	563101519	/nfs/dbraw/zinc/10/15/19/563101519.db2.gz	LJJXKHAFQAPAPF-RPWUZVMVSA-N	0	0	475.501	3.742	1	5		JHBFRN
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cccc([N+](=O)[O-])c2)n2nccc2N1	ZINC000040401839	563139553	/nfs/dbraw/zinc/13/95/53/563139553.db2.gz	HVNIRCJQDHQJFX-HSZRJFAPSA-N	0	0	462.485	3.568	1	5		JHBFRN
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCC([NH+]4CCCCC4)CC3)cc21	ZINC000040866695	563151216	/nfs/dbraw/zinc/15/12/16/563151216.db2.gz	ACTDDJNSODLSTK-UHFFFAOYSA-N	0	0	456.543	3.818	1	5		JHBFRN
COc1cc(OC[C@@H](COC(C)=O)OC(C)=O)cc2c1c(=O)c1cc3ccccc3cc1n2C	ZINC000045291664	563185120	/nfs/dbraw/zinc/18/51/20/563185120.db2.gz	ZSUJFEJVAYTJOS-HXUWFJFHSA-N	0	0	463.486	3.727	1	5		JHBFRN
O=[N+]([O-])C=C(NC1CCCCC1)NS(=O)(=O)c1cnccc1NC1CCCCCCC1	ZINC000003823016	562929339	/nfs/dbraw/zinc/92/93/39/562929339.db2.gz	QXBKUNXPKSEIGE-LTGZKZEYSA-N	0	0	451.593	3.883	1	5		JHBFRN
COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@H]2CO)cc(OC)c1O	ZINC000013381015	562962200	/nfs/dbraw/zinc/96/22/00/562962200.db2.gz	MIKIHCHUGBZLHD-UGKGYDQZSA-N	0	0	466.442	3.551	1	5		JHBFRN
COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3O[C@@H]2CO)cc(OC)c1O	ZINC000013381016	562962244	/nfs/dbraw/zinc/96/22/44/562962244.db2.gz	MIKIHCHUGBZLHD-DENIHFKCSA-N	0	0	466.442	3.551	1	5		JHBFRN
COc1cc2ncnc(N3CCN(C(=S)Nc4ccc(Cl)c([N+](=O)[O-])c4)CC3)c2cc1OC	ZINC000013474823	562966811	/nfs/dbraw/zinc/96/68/11/562966811.db2.gz	GNGBIGUXPLIBAG-UHFFFAOYSA-N	0	0	488.957	3.728	1	5		JHBFRN
COc1ccc([C@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc([N+](=O)[O-])cc2)cc1	ZINC000013761488	562989996	/nfs/dbraw/zinc/98/99/96/562989996.db2.gz	IUBQFXBBEJQVMV-VWLOTQADSA-N	0	0	461.426	3.731	1	5		JHBFRN
CC(C)c1ccccc1Sc1ccc(/C=C/C(=O)N2CCN[C@@H](C(=O)N(C)C)C2)cc1[N+](=O)[O-]	ZINC000013863823	563003612	/nfs/dbraw/zinc/00/36/12/563003612.db2.gz	ACJAZSQRMWXCLM-ZAHGZRRWSA-N	0	0	482.606	3.771	1	5		JHBFRN
COC(=O)[C@@H]1CN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CCN1	ZINC000013863819	563003647	/nfs/dbraw/zinc/00/36/47/563003647.db2.gz	DEABNERZBCCLOD-JARZOMNASA-N	0	0	469.563	3.856	1	5		JHBFRN
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Oc2ncc(Br)cn2)cc1	ZINC000028572697	563071405	/nfs/dbraw/zinc/07/14/05/563071405.db2.gz	DBZDJFZSRGZROL-UHFFFAOYSA-N	0	0	458.228	3.902	1	5		JHBFRN
CCN(CC)c1nc(C)c([N+](=O)[O-])c(NCCNC(=S)Nc2ccc(C)c(Cl)c2)n1	ZINC000040943366	563159035	/nfs/dbraw/zinc/15/90/35/563159035.db2.gz	ACBIPOZTZXTKMQ-UHFFFAOYSA-N	0	0	451.984	3.900	1	5		JHBFRN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccc(C)cc1	ZINC000102921471	130393216	/nfs/dbraw/zinc/39/32/16/130393216.db2.gz	XGXGSLVMYRENJR-RMLRFSFXSA-N	0	0	482.496	3.517	1	5		JHBFRN
O=c1[nH]c2c(s1)c(CC[NH2+]CCSCCCOCCc1ccc([N+](=O)[O-])cc1)ccc2[O-]	ZINC000013524291	562971255	/nfs/dbraw/zinc/97/12/55/562971255.db2.gz	OJIRXOJLGUOAQE-UHFFFAOYSA-N	0	0	477.608	3.718	1	5		JHBFRN
CCN(CC)C1=NS(=O)(=O)C([C@@H]2CC(c3ccc([N+](=O)[O-])cc3)=NO2)=C1c1ccc(OC)cc1	ZINC000013648861	562980950	/nfs/dbraw/zinc/98/09/50/562980950.db2.gz	VTLQODLYFIJNHZ-FQEVSTJZSA-N	0	0	484.534	3.591	1	5		JHBFRN
CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)N(C(=O)NCc2ccccc2)C(=O)N1	ZINC000013820419	562997357	/nfs/dbraw/zinc/99/73/57/562997357.db2.gz	YIOFPEQCJMBGBV-FQEVSTJZSA-N	0	0	452.467	3.797	1	5		JHBFRN
COc1cc([C@@H]2c3cc4nc5ccccc5nc4cc3[C@H](O)[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC	ZINC000029208603	563098415	/nfs/dbraw/zinc/09/84/15/563098415.db2.gz	LIKPPSCJUJVBQG-RGWZMNCVSA-N	0	0	472.497	3.777	1	5		JHBFRN
C[C@]12CC[C@@H]3c4ccc(OCCn5cnc6c5ncnc6N)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O	ZINC000029396810	563102231	/nfs/dbraw/zinc/10/22/31/563102231.db2.gz	RJBZDWOHKVHYFY-LEUODAHVSA-N	0	0	476.537	3.821	1	5		JHBFRN
O=C(c1ccc(Br)s1)N1CCN(c2nnc(-c3ccc([N+](=O)[O-])s3)s2)CC1	ZINC000040394867	563138948	/nfs/dbraw/zinc/13/89/48/563138948.db2.gz	YLFZBUMEABJZQO-UHFFFAOYSA-N	0	0	486.398	3.961	1	5		JHBFRN
O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000040408450	563140392	/nfs/dbraw/zinc/14/03/92/563140392.db2.gz	YYTVWHJWZUUETG-UHFFFAOYSA-N	0	0	472.350	3.619	1	5		JHBFRN
COc1cc(OC[C@H](COC(C)=O)OC(C)=O)cc2c1c(=O)c1cc3ccccc3cc1n2C	ZINC000045291660	563185021	/nfs/dbraw/zinc/18/50/21/563185021.db2.gz	ZSUJFEJVAYTJOS-FQEVSTJZSA-N	0	0	463.486	3.727	1	5		JHBFRN
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3N(C)C)c([N+](=O)[O-])c2)CC1	ZINC000013814867	562996256	/nfs/dbraw/zinc/99/62/56/562996256.db2.gz	JHAUMXZLLWOYET-PKNBQFBNSA-N	0	0	454.552	3.516	1	5		JHBFRN
CN(C)S(=O)(=O)c1cccc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)c1	ZINC000014970337	563009665	/nfs/dbraw/zinc/00/96/65/563009665.db2.gz	QYSFKRSNBHEERW-UHFFFAOYSA-N	0	0	481.549	3.736	1	5		JHBFRN
CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@H](C(=O)NC)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000040873393	563151689	/nfs/dbraw/zinc/15/16/89/563151689.db2.gz	VMYOQVIJHSJOQR-RTBURBONSA-N	0	0	450.520	3.546	1	5		JHBFRN
Cc1ccc(CN(Cc2ccc(C)cc2)c2c([N+](=O)[O-])cc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1	ZINC000058591643	563208179	/nfs/dbraw/zinc/20/81/79/563208179.db2.gz	SXXDLWJPCCLEPJ-UHFFFAOYSA-N	0	0	470.507	3.974	1	5		JHBFRN
COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@@H]2CO)ccc1O	ZINC000013381022	562962184	/nfs/dbraw/zinc/96/21/84/562962184.db2.gz	WOYNOOIIEKNLEF-KNQAVFIVSA-N	0	0	466.442	3.551	1	5		JHBFRN
COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@H]2CO)ccc1O	ZINC000013381023	562962260	/nfs/dbraw/zinc/96/22/60/562962260.db2.gz	WOYNOOIIEKNLEF-UGKGYDQZSA-N	0	0	466.442	3.551	1	5		JHBFRN
COc1cc([C@@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@H]2CO)cc(OC)c1O	ZINC000013381019	562962265	/nfs/dbraw/zinc/96/22/65/562962265.db2.gz	KYMAQUKJWPJDTA-CVDCTZTESA-N	0	0	496.468	3.560	1	5		JHBFRN
Cc1nn(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)c2c1c(=O)[nH]c1ccc([N+](=O)[O-])cc21	ZINC000013588969	562977867	/nfs/dbraw/zinc/97/78/67/562977867.db2.gz	XSAFUCGNHKGBLZ-UHFFFAOYSA-N	0	0	489.513	3.562	1	5		JHBFRN
NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1	ZINC000013878866	563004122	/nfs/dbraw/zinc/00/41/22/563004122.db2.gz	VXWYZXVJPYRWAO-OAQYLSRUSA-N	0	0	450.470	3.735	3	5		JHBFRN
NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1	ZINC000015937504	563012373	/nfs/dbraw/zinc/01/23/73/563012373.db2.gz	XCVYOEBMUBPFSP-HXUWFJFHSA-N	0	0	454.433	3.832	3	5		JHBFRN
O=[N+]([O-])c1ccc(S(=O)(=O)n2c3ccccc3nc2Sc2ncccc2[N+](=O)[O-])cc1	ZINC000026573051	563030127	/nfs/dbraw/zinc/03/01/27/563030127.db2.gz	HFEAMSYFTNECJZ-UHFFFAOYSA-N	0	0	457.449	3.636	1	5		JHBFRN
CCOC(=O)C1=C(COCc2ccncc2)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000027713400	563049941	/nfs/dbraw/zinc/04/99/41/563049941.db2.gz	VXUOTIUANNIVBN-PZJQAWQVSA-N	0	0	467.478	3.998	1	5		JHBFRN
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl	ZINC000028343256	563060550	/nfs/dbraw/zinc/06/05/50/563060550.db2.gz	SCIRTIGSXFMGEI-PPYMECGQSA-N	0	0	474.757	3.802	1	5		JHBFRN
CO[C@@H]1[C@H]2CO[C@@H]1[C@H]1[C@@H](O2)n2c3ccccc3c3c4c(c5c6ccccc6n1c5c32)C(=O)NC4=O	ZINC000028762624	563078333	/nfs/dbraw/zinc/07/83/33/563078333.db2.gz	GCSXVDLLUWXSDA-SFSUPHRBSA-N	0	0	465.465	3.652	1	5		JHBFRN
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2[N+](=O)[O-])n2nccc2N1	ZINC000040879623	563152777	/nfs/dbraw/zinc/15/27/77/563152777.db2.gz	IUQHWRYJUFRFND-HSZRJFAPSA-N	0	0	462.485	3.568	1	5		JHBFRN
O=C(c1ccc(Cl)c([N+](=O)[O-])c1)N1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)C1=S	ZINC000040900194	563154619	/nfs/dbraw/zinc/15/46/19/563154619.db2.gz	JNEPVZYLARINCM-UHFFFAOYSA-N	0	0	469.262	3.693	1	5		JHBFRN
O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(c2ccc(C(F)(F)F)c(F)c2)CC1	ZINC000040976849	563162236	/nfs/dbraw/zinc/16/22/36/563162236.db2.gz	FJPFCHXUQDXGEX-UHFFFAOYSA-N	0	0	482.434	3.552	1	5		JHBFRN
COc1cc(OC)c2c(c1)n(C)c1cc(N3CCN(c4ccccc4OC)CC3)c(N)cc1c2=O	ZINC000042892074	563163686	/nfs/dbraw/zinc/16/36/86/563163686.db2.gz	FJFQAQJRHISLIU-UHFFFAOYSA-N	0	0	474.561	3.626	1	5		JHBFRN
COc1ccc2c3c([nH]c2c1[N+](=O)[O-])[C@@H](C)N(C(=O)c1cc(OC)c(OC)c(OC)c1)CC3	ZINC000001620068	562921667	/nfs/dbraw/zinc/92/16/67/562921667.db2.gz	ASBZUCQMVJQGRJ-GFCCVEGCSA-N	0	0	455.467	3.870	1	5		JHBFRN
CNC(=O)[C@@H]1C[C@@H]2O[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000003784280	562927988	/nfs/dbraw/zinc/92/79/88/562927988.db2.gz	YQCJJWWEGOLALX-MTOJNIIGSA-N	0	0	450.454	3.579	1	5		JHBFRN
CC(C)C[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)NC(=O)Cc1ccc2ccccc2c1	ZINC000013726196	562984911	/nfs/dbraw/zinc/98/49/11/562984911.db2.gz	AKYKXMGNIITTBX-JOCHJYFZSA-O	0	0	451.524	3.753	1	5		JHBFRN
C[C@@H](NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc2ccccc21)C(=O)OC(C)(C)C	ZINC000029231995	563099112	/nfs/dbraw/zinc/09/91/12/563099112.db2.gz	XKDINPCOLJVWBD-HXOBKFHXSA-N	0	0	491.544	3.936	1	5		JHBFRN
Cc1cc(NC(=O)C2=C(C)NC(C)=C(C(=O)Nc3cc(C)on3)C2c2ccc([N+](=O)[O-])cc2)no1	ZINC000034637666	563114229	/nfs/dbraw/zinc/11/42/29/563114229.db2.gz	NXMAMIQVHLSWNK-UHFFFAOYSA-N	0	0	478.465	3.700	1	5		JHBFRN
COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@H](c3cccc([N+](=O)[O-])c3)C2)c(OC)c1	ZINC000040393114	563138269	/nfs/dbraw/zinc/13/82/69/563138269.db2.gz	BLHPJGGLHYESOU-QFIPXVFZSA-N	0	0	482.518	3.615	1	5		JHBFRN
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)n2nccc2N1	ZINC000040874590	563152034	/nfs/dbraw/zinc/15/20/34/563152034.db2.gz	IJEJFEJMKWLEQU-HSZRJFAPSA-N	0	0	462.485	3.568	1	5		JHBFRN
O=C(CCCCCCCCCCCn1ccnc1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1	ZINC000040894557	563153601	/nfs/dbraw/zinc/15/36/01/563153601.db2.gz	DATQZHANLBWUOO-ISKFKSNPSA-N	0	0	460.575	3.903	1	5		JHBFRN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccc(OCC)cc1	ZINC000008655765	521449315	/nfs/dbraw/zinc/44/93/15/521449315.db2.gz	JAFPHRBIHCXJBD-RMLRFSFXSA-N	0	0	488.544	3.622	1	5		JHBFRN
O=C(c1cccs1)N(C(=S)OCCN1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1	ZINC000003648360	562927572	/nfs/dbraw/zinc/92/75/72/562927572.db2.gz	VNKMQZQPWZWDCN-UHFFFAOYSA-N	0	0	481.511	3.901	1	5		JHBFRN
COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@@H]2CO)ccc1O	ZINC000013381024	562962254	/nfs/dbraw/zinc/96/22/54/562962254.db2.gz	WOYNOOIIEKNLEF-DENIHFKCSA-N	0	0	466.442	3.551	1	5		JHBFRN
O=C1CCNC(=O)N1[C@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000013587504	562977202	/nfs/dbraw/zinc/97/72/02/562977202.db2.gz	ZZYVXLSQMIKCKV-JOCHJYFZSA-N	0	0	460.490	3.979	1	5		JHBFRN
O=[N+]([O-])c1ccc(CSc2ncnc3c2nc(N2CCOCC2)n3Cc2ccccc2)cc1	ZINC000013607510	562978963	/nfs/dbraw/zinc/97/89/63/562978963.db2.gz	IHQICKGSZFEXQL-UHFFFAOYSA-N	0	0	462.535	3.912	1	5		JHBFRN
CO[P@@]1(=O)C=C[C@H](N(Cc2ccccc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C)O1	ZINC000013659977	562982107	/nfs/dbraw/zinc/98/21/07/562982107.db2.gz	PIHSYEZZJNURHZ-FWQZJQRASA-N	0	0	452.425	3.926	3	5		JHBFRN
[O-][N+]1(CCCNc2cc3ncnc(Nc4cccc(Br)c4)c3cn2)CCOCC1	ZINC000021289110	563016628	/nfs/dbraw/zinc/01/66/28/563016628.db2.gz	NMCVYFXROBUBLX-UHFFFAOYSA-N	0	0	459.348	3.678	1	5		JHBFRN
O=C(CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3)NCCN1CCOCC1	ZINC000026719524	563033791	/nfs/dbraw/zinc/03/37/91/563033791.db2.gz	GHRBXKFGXPOEGA-UHFFFAOYSA-N	0	0	495.583	3.511	1	5		JHBFRN
O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@]1(C(=O)NCCc2ccccn2)CCc2[nH]c3ccccc3c2C1	ZINC000026829834	563036163	/nfs/dbraw/zinc/03/61/63/563036163.db2.gz	ASPCKHQVRZRSAQ-HHHXNRCGSA-N	0	0	498.543	3.879	1	5		JHBFRN
COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc(C)c([N+](=O)[O-])c3)C4)c2c1	ZINC000028817541	563079849	/nfs/dbraw/zinc/07/98/49/563079849.db2.gz	MHZSYGKSGLLVIH-GOSISDBHSA-N	0	0	457.490	3.933	1	5		JHBFRN
CCOC(=O)CN1Cc2cc(NCc3ccc4ccc5nc(C)[nH]c(=O)c5c4c3)ccc2C1=O	ZINC000045228702	563180584	/nfs/dbraw/zinc/18/05/84/563180584.db2.gz	YIWUURLJJDGWCM-UHFFFAOYSA-N	0	0	456.502	3.516	1	5		JHBFRN
COc1ccc([C@@]2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc([N+](=O)[O-])cc2)cc1	ZINC000013761487	562989972	/nfs/dbraw/zinc/98/99/72/562989972.db2.gz	IUBQFXBBEJQVMV-RUZDIDTESA-N	0	0	461.426	3.731	1	5		JHBFRN
O=C(N[C@@H]1N=C(c2ccccc2)c2cc([N+](=O)[O-])cc3c2N(CC3)C1=O)c1cc2ccccc2cn1	ZINC000013835639	563001399	/nfs/dbraw/zinc/00/13/99/563001399.db2.gz	HUUBQLBOULBEGY-VWLOTQADSA-N	0	0	477.480	3.639	1	5		JHBFRN
NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1	ZINC000013878888	563004128	/nfs/dbraw/zinc/00/41/28/563004128.db2.gz	RDGPQPHCWYVKGZ-LJQANCHMSA-N	0	0	489.370	3.987	3	5		JHBFRN
COc1cnc(CCn2ccc3c4ccccc4n4c3-c2cc(=O)c4=O)c2c1c1ccccc1n2OC	ZINC000014655543	563006135	/nfs/dbraw/zinc/00/61/35/563006135.db2.gz	HHWIEEOARTXHMA-UHFFFAOYSA-N	0	0	490.519	3.970	1	5		JHBFRN
CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1cccc(S(C)(=O)=O)c1	ZINC000014970330	563009599	/nfs/dbraw/zinc/00/95/99/563009599.db2.gz	HPGUXRZIRNCJBJ-UHFFFAOYSA-N	0	0	452.507	3.889	1	5		JHBFRN
O=c1[nH][nH]c(=O)c2c1cc1c(Br)cc3c(c1c2-c1ccc2c(c1)OCO2)OCO3	ZINC000028111965	563056472	/nfs/dbraw/zinc/05/64/72/563056472.db2.gz	RWBKNYRZAQKOQS-UHFFFAOYSA-N	0	0	455.220	3.669	1	5		JHBFRN
O=c1oc2cc(OCCC[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c([O-])c1[N+](=O)[O-]	ZINC000029250195	563099571	/nfs/dbraw/zinc/09/95/71/563099571.db2.gz	ONMPZRGRFSUUCZ-UHFFFAOYSA-N	0	0	473.913	3.647	1	5		JHBFRN
O=C1C[C@@H](c2cccc(Br)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccc[n+]([O-])c1	ZINC000013521528	562970959	/nfs/dbraw/zinc/97/09/59/562970959.db2.gz	PVKYXUTYJZDRCH-WWNPGLIZSA-N	0	0	498.333	3.691	1	5		JHBFRN
CCN(CC)C1=NS(=O)(=O)C([C@H]2CC(c3ccc([N+](=O)[O-])cc3)=NO2)=C1c1ccc(OC)cc1	ZINC000013648863	562980968	/nfs/dbraw/zinc/98/09/68/562980968.db2.gz	VTLQODLYFIJNHZ-HXUWFJFHSA-N	0	0	484.534	3.591	1	5		JHBFRN
O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)N(CCO)c3ccnn3-c3ccccc3)cc2)c1	ZINC000013864530	563004084	/nfs/dbraw/zinc/00/40/84/563004084.db2.gz	YWRAQPIZHMBUOY-UHFFFAOYSA-N	0	0	464.503	3.635	1	5		JHBFRN
NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1	ZINC000013878914	563004151	/nfs/dbraw/zinc/00/41/51/563004151.db2.gz	DDDDLQQWSLOQDT-OAQYLSRUSA-N	0	0	450.470	3.735	3	5		JHBFRN
Nc1nc(SCCN2CCN(Cc3ccc([N+](=O)[O-])cc3)CC2)nc(N)c1CC1CCCCC1	ZINC000026834415	563036451	/nfs/dbraw/zinc/03/64/51/563036451.db2.gz	KWPWYMMTNIYHOK-UHFFFAOYSA-N	0	0	485.658	3.582	1	5		JHBFRN
CCOC(=O)C1=C(COCc2ccncc2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000027713394	563049933	/nfs/dbraw/zinc/04/99/33/563049933.db2.gz	VXUOTIUANNIVBN-WZFMIUBLSA-N	0	0	467.478	3.998	1	5		JHBFRN
COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@H]1O	ZINC000029394566	563102053	/nfs/dbraw/zinc/10/20/53/563102053.db2.gz	DTVKEHIRQHDEEO-XJUOHMSHSA-N	0	0	488.928	3.850	1	5		JHBFRN
CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)OCCCc2ccccc2)[C@@H]1c1ncc([N+](=O)[O-])n1C	ZINC000040392318	563137948	/nfs/dbraw/zinc/13/79/48/563137948.db2.gz	GTPYCDWSOAOISZ-HSZRJFAPSA-N	0	0	495.580	3.608	1	5		JHBFRN
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cccc([N+](=O)[O-])c2)n2nccc2N1	ZINC000040401836	563139571	/nfs/dbraw/zinc/13/95/71/563139571.db2.gz	HVNIRCJQDHQJFX-QHCPKHFHSA-N	0	0	462.485	3.568	1	5		JHBFRN
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC(NS(=O)(=O)c2cccc(C(F)(F)F)c2)CC1	ZINC000045322482	563188575	/nfs/dbraw/zinc/18/85/75/563188575.db2.gz	MOOUOKDWYRKUCX-RMKNXTFCSA-N	0	0	483.468	3.596	1	5		JHBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049785123	563203768	/nfs/dbraw/zinc/20/37/68/563203768.db2.gz	JJNDZPAFHHQDRU-HSZRJFAPSA-N	0	0	466.490	3.763	1	5		JHBFRN
COc1ccc(Br)c(Cn2c(C)c(C(=O)NCc3cccc([N+](=O)[O-])c3)sc2=O)c1	ZINC000061908732	563210797	/nfs/dbraw/zinc/21/07/97/563210797.db2.gz	HTQVXZRGMCRJAB-UHFFFAOYSA-N	0	0	492.351	3.876	3	5		JHBFRN
CCOC(=O)C[C@@H]1CCN(C(=O)c2ccccc2)[C@H]2Cc3c4ccccc4[nH]c3[C@]21C[N+](=O)[O-]	ZINC000001653339	562922536	/nfs/dbraw/zinc/92/25/36/562922536.db2.gz	XXNGEZVFFRBSHS-DOPYIHRPSA-N	0	0	461.518	3.723	1	5		JHBFRN
CCOC(=O)n1c2ccccc2nc1-c1nn(-c2ccc([N+](=O)[O-])cc2)c(=O)n2c3ccccc3nc12	ZINC000040876466	563152416	/nfs/dbraw/zinc/15/24/16/563152416.db2.gz	QHYMTFICBWHHFR-UHFFFAOYSA-N	0	0	495.455	3.963	1	5		JHBFRN
CCCCCCOc1cccc(OCCCCNC(=O)N[C@H](CC(=O)[O-])C[N+](C)(C)C)c1	ZINC000095565924	717139346	/nfs/dbraw/zinc/13/93/46/717139346.db2.gz	PIIALPQJIBSJRM-HXUWFJFHSA-O	0	0	452.616	3.653	1	5		JHBFRN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@@+]([O-])(Cc2ccccc2Cl)CCO1	ZINC000253683939	717168011	/nfs/dbraw/zinc/16/80/11/717168011.db2.gz	IRGLELJVONQZOY-WZQKQDCOSA-N	0	0	454.354	3.618	1	5		JHBFRN
O=[N+]([O-])c1c(Nc2ccc(-n3cncn3)cc2)ncnc1N1CCC(Sc2ccccn2)CC1	ZINC000003962519	562931053	/nfs/dbraw/zinc/93/10/53/562931053.db2.gz	XPABZYFJCKZPIF-UHFFFAOYSA-N	0	0	475.538	3.865	1	5		JHBFRN
COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@H]2CO)ccc1O	ZINC000013381025	562962192	/nfs/dbraw/zinc/96/21/92/562962192.db2.gz	WOYNOOIIEKNLEF-SIKLNZKXSA-N	0	0	466.442	3.551	1	5		JHBFRN
COc1cc([C@H]2Oc3c(OC)cc4c(=O)c5c(OC)cccc5oc4c3O[C@H]2CO)cc(OC)c1O	ZINC000013381021	562962204	/nfs/dbraw/zinc/96/22/04/562962204.db2.gz	KYMAQUKJWPJDTA-WMZHIEFXSA-N	0	0	496.468	3.560	1	5		JHBFRN
COc1ccccc1N1CCN(CCN2C(=O)c3cc([N+](=O)[O-])ccc3[C@H]2c2ccccc2)CC1	ZINC000013776808	562991061	/nfs/dbraw/zinc/99/10/61/562991061.db2.gz	RUOTWRKHAVIDLF-AREMUKBSSA-N	0	0	472.545	3.971	1	5		JHBFRN
NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(NCc2ccc(F)c(F)c2)c([N+](=O)[O-])c1	ZINC000015937506	563012407	/nfs/dbraw/zinc/01/24/07/563012407.db2.gz	XCVYOEBMUBPFSP-FQEVSTJZSA-N	0	0	454.433	3.832	3	5		JHBFRN
O=C(Nc1ccc([N+](=O)[O-])cc1)N[C@@]1(C(=O)NCCc2ccccn2)CCc2[nH]c3ccccc3c2C1	ZINC000026829829	563036147	/nfs/dbraw/zinc/03/61/47/563036147.db2.gz	ASPCKHQVRZRSAQ-MHZLTWQESA-N	0	0	498.543	3.879	1	5		JHBFRN
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3cc([N+](=O)[O-])ccc32)cc1	ZINC000029061381	563093975	/nfs/dbraw/zinc/09/39/75/563093975.db2.gz	HQFMQWRLYXYQNZ-MRXNPFEDSA-N	0	0	453.402	3.593	1	5		JHBFRN
COc1ccccc1N1CCN(CCN2C(=O)c3cc([N+](=O)[O-])ccc3[C@@H]2c2ccccc2)CC1	ZINC000013776807	562991021	/nfs/dbraw/zinc/99/10/21/562991021.db2.gz	RUOTWRKHAVIDLF-SANMLTNESA-N	0	0	472.545	3.971	1	5		JHBFRN
CCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832660	562999831	/nfs/dbraw/zinc/99/98/31/562999831.db2.gz	VGNQJXPQAWIFKN-UHFFFAOYSA-N	0	0	482.504	3.790	1	5		JHBFRN
NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(NCC2CC2)c([N+](=O)[O-])c1	ZINC000015937509	563012391	/nfs/dbraw/zinc/01/23/91/563012391.db2.gz	GAQMXNGFJJSBIO-KRWDZBQOSA-N	0	0	461.316	3.526	3	5		JHBFRN
O=C1CN(c2ccc([N+](=O)[O-])cc2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc4c(c3)OCO4)N12	ZINC000028885281	563084906	/nfs/dbraw/zinc/08/49/06/563084906.db2.gz	PFSFJMUEPQBTPQ-QFQXNSOFSA-N	0	0	496.479	3.694	1	5		JHBFRN
COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](OC=O)[C@@H](OC=O)C(C)(C)O2	ZINC000043122137	563167640	/nfs/dbraw/zinc/16/76/40/563167640.db2.gz	ZRUHVLRFQLKHGW-JWQCQUIFSA-N	0	0	461.470	3.780	1	5		JHBFRN
O[C@@H]1CO[C@H](n2c3ccc(Br)cc3c3ccc4c5ccccc5[nH]c4c32)[C@H](O)[C@@H]1O	ZINC000005581737	562934339	/nfs/dbraw/zinc/93/43/39/562934339.db2.gz	ZBCFRWVVLBKZQZ-HWHRFOGPSA-N	0	0	467.319	3.803	1	5		JHBFRN
NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(NCCc2cccc(F)c2)c([N+](=O)[O-])c1	ZINC000013878915	563004124	/nfs/dbraw/zinc/00/41/24/563004124.db2.gz	DDDDLQQWSLOQDT-NRFANRHFSA-N	0	0	450.470	3.735	3	5		JHBFRN
NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCC2)c([N+](=O)[O-])c1	ZINC000013878932	563004139	/nfs/dbraw/zinc/00/41/39/563004139.db2.gz	UKGPNGQBAYRYNZ-GOSISDBHSA-N	0	0	475.343	3.597	3	5		JHBFRN
CCOC(=O)[C@@H](Cc1c[nH]c2cc([N+](=O)[O-])ccc12)NS(=O)(=O)c1ccc2ccccc2c1	ZINC000017217895	563013879	/nfs/dbraw/zinc/01/38/79/563013879.db2.gz	WOKXMSWECMAPRZ-JOCHJYFZSA-N	0	0	467.503	3.682	1	5		JHBFRN
Cc1nc2ccc(Br)cn2c1-c1ccn(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)n1	ZINC000028640932	563072281	/nfs/dbraw/zinc/07/22/81/563072281.db2.gz	VGMSSYQSLJPZJI-UHFFFAOYSA-N	0	0	476.312	3.722	1	5		JHBFRN
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3ccc([N+](=O)[O-])cc32)cc1	ZINC000029061085	563093877	/nfs/dbraw/zinc/09/38/77/563093877.db2.gz	NBBMIJGROOZDFJ-INIZCTEOSA-N	0	0	453.402	3.593	1	5		JHBFRN
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2c[nH]c3cc([N+](=O)[O-])ccc32)cc1	ZINC000029061386	563093981	/nfs/dbraw/zinc/09/39/81/563093981.db2.gz	HQFMQWRLYXYQNZ-INIZCTEOSA-N	0	0	453.402	3.593	1	5		JHBFRN
O=C(OC[C@]1(CO)C/C(=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1)c1ccc(C(F)(F)F)cc1	ZINC000042922681	563163702	/nfs/dbraw/zinc/16/37/02/563163702.db2.gz	OVKXZUMJPYMUCZ-TXRMIHFUSA-N	0	0	451.353	3.532	1	5		JHBFRN
O=c1[nH]c(-c2ccc(Br)cc2)nc2c1cnn2-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000045245419	563181692	/nfs/dbraw/zinc/18/16/92/563181692.db2.gz	HKGLYHUBGYTQDW-UHFFFAOYSA-N	0	0	457.200	3.767	1	5		JHBFRN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1C[N@+]([O-])(Cc2ccccc2Cl)CCO1	ZINC000253683928	717167764	/nfs/dbraw/zinc/16/77/64/717167764.db2.gz	IRGLELJVONQZOY-PVPMGCCUSA-N	0	0	454.354	3.618	1	5		JHBFRN
NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2c[nH]c3c2cccc3[N+](=O)[O-])cc1	ZINC000029060979	563093890	/nfs/dbraw/zinc/09/38/90/563093890.db2.gz	DKVMUSUBWRUPMT-OAHLLOKOSA-N	0	0	453.402	3.593	1	5		JHBFRN
COc1ccc(S(=O)(=O)N2CCc3cccc(NC(=O)c4ccc([N+](=O)[O-])cc4)c32)cc1	ZINC000038143477	563131625	/nfs/dbraw/zinc/13/16/25/563131625.db2.gz	KPDKBFXZOBZXDL-UHFFFAOYSA-N	0	0	453.476	3.607	1	5		JHBFRN
COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(OC)c1	ZINC000040393115	563138331	/nfs/dbraw/zinc/13/83/31/563138331.db2.gz	BLHPJGGLHYESOU-JOCHJYFZSA-N	0	0	482.518	3.615	1	5		JHBFRN
CNC(=O)C1=C(C)C2=C(Nc3ccccc3S2)[C@@H](C(=O)NC)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000040873390	563151714	/nfs/dbraw/zinc/15/17/14/563151714.db2.gz	VMYOQVIJHSJOQR-MOPGFXCFSA-N	0	0	450.520	3.546	1	5		JHBFRN
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccccc2[N+](=O)[O-])n2nccc2N1	ZINC000040879619	563152741	/nfs/dbraw/zinc/15/27/41/563152741.db2.gz	IUQHWRYJUFRFND-QHCPKHFHSA-N	0	0	462.485	3.568	1	5		JHBFRN
NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(NCCc2ccc(F)cc2)c([N+](=O)[O-])c1	ZINC000013878867	563004155	/nfs/dbraw/zinc/00/41/55/563004155.db2.gz	VXWYZXVJPYRWAO-NRFANRHFSA-N	0	0	450.470	3.735	3	5		JHBFRN
COc1cc2c(cc1OCCO)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2	ZINC000029125383	563094673	/nfs/dbraw/zinc/09/46/73/563094673.db2.gz	YFECXGPDRODCND-UHFFFAOYSA-N	0	0	451.435	3.959	1	5		JHBFRN
COC(OC)[C@@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2ncc[nH]2)c2ccc(Cl)cc2)[C@@H]1O	ZINC000029400673	563102484	/nfs/dbraw/zinc/10/24/84/563102484.db2.gz	DTVKEHIRQHDEEO-GIWBLDEGSA-N	0	0	488.928	3.850	1	5		JHBFRN
O=C(NCCCCc1cccnc1)c1ccc2nc3ccc(Br)cc3c(=O)n2c1	ZINC000029561697	563107064	/nfs/dbraw/zinc/10/70/64/563107064.db2.gz	LQUYEBKTHLMNKY-UHFFFAOYSA-N	0	0	451.324	3.758	1	5		JHBFRN
O=C(OC[C@@]1(CO)C/C(=C/c2ccc(C(F)(F)F)cc2)C(=O)O1)c1ccc([N+](=O)[O-])cc1	ZINC000040895908	563153971	/nfs/dbraw/zinc/15/39/71/563153971.db2.gz	BVAXNTPKHDOQQH-WKSDAVQWSA-N	0	0	451.353	3.532	1	5		JHBFRN
CCOC(=O)C1=C(C)NC(COC(=O)c2ccccc2)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049793210	563203981	/nfs/dbraw/zinc/20/39/81/563203981.db2.gz	CICFRPICMBIUIQ-JOCHJYFZSA-N	0	0	494.500	3.793	1	5		JHBFRN
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccc(Cl)cc1	ZINC000102921074	130392184	/nfs/dbraw/zinc/39/21/84/130392184.db2.gz	AQXZIMBSKZIBFL-XAYXJRQQSA-N	0	0	478.936	3.876	1	5		JHBFRN
NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCC2)c([N+](=O)[O-])c1	ZINC000013878933	563004094	/nfs/dbraw/zinc/00/40/94/563004094.db2.gz	UKGPNGQBAYRYNZ-SFHVURJKSA-N	0	0	475.343	3.597	3	5		JHBFRN
NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1	ZINC000013878889	563004113	/nfs/dbraw/zinc/00/41/13/563004113.db2.gz	RDGPQPHCWYVKGZ-IBGZPJMESA-N	0	0	489.370	3.987	3	5		JHBFRN
CCCCNc1ccc([C@H](CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-]	ZINC000013878941	563004115	/nfs/dbraw/zinc/00/41/15/563004115.db2.gz	RYSWLDODLKPOMY-SFHVURJKSA-N	0	0	477.359	3.845	3	5		JHBFRN
Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)c([N+](=O)[O-])c1	ZINC000040394707	563138869	/nfs/dbraw/zinc/13/88/69/563138869.db2.gz	YPSKNKPKMVHMEX-UHFFFAOYSA-N	0	0	486.377	3.927	1	5		JHBFRN
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)n2nccc2N1	ZINC000040874588	563152038	/nfs/dbraw/zinc/15/20/38/563152038.db2.gz	IJEJFEJMKWLEQU-QHCPKHFHSA-N	0	0	462.485	3.568	1	5		JHBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OCCCN4CCOCC4)cc3)cc1)C2	ZINC000045317574	563187646	/nfs/dbraw/zinc/18/76/46/563187646.db2.gz	UZFLQPQOVMLOEE-DEOSSOPVSA-N	0	0	494.548	3.537	1	5		JHBFRN
CCOC(=O)[C@H](Cc1c[nH]c2cc([N+](=O)[O-])ccc12)NS(=O)(=O)c1ccc2ccccc2c1	ZINC000001633024	562921861	/nfs/dbraw/zinc/92/18/61/562921861.db2.gz	WOKXMSWECMAPRZ-QFIPXVFZSA-N	0	0	467.503	3.682	1	5		JHBFRN
CC(C)(NC(=O)c1cc2[nH]c3ccccc3c(=O)c2cc1F)c1ccc(N2CCOCC2)nc1	ZINC000014970362	563009667	/nfs/dbraw/zinc/00/96/67/563009667.db2.gz	JNULEICLWFEONX-UHFFFAOYSA-N	0	0	460.509	3.717	1	5		JHBFRN
C[C@@H]1O[C@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)N(C)C4=O)C[C@@H](O)[C@@H]1O	ZINC000028475637	563065922	/nfs/dbraw/zinc/06/59/22/563065922.db2.gz	SWCLUMXYGOQPKF-XPTJBDPVSA-N	0	0	469.497	3.684	1	5		JHBFRN
O=C(NCc1ccc(Cl)cc1Cl)C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000040395401	563139167	/nfs/dbraw/zinc/13/91/67/563139167.db2.gz	MXDLSACQFHDFTK-UHFFFAOYSA-N	0	0	472.350	3.619	1	5		JHBFRN
CC(=O)c1ccc(C=CC(=O)N(CC(N)=O)c2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1	ZINC000049109595	563202122	/nfs/dbraw/zinc/20/21/22/563202122.db2.gz	OMYZTUFUEFHSCF-YIXHJXPBSA-N	0	0	499.483	3.583	1	5		JHBFRN
CCOC(=O)C1=C(C)NC(COC(=O)c2ccccc2)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049793211	563203989	/nfs/dbraw/zinc/20/39/89/563203989.db2.gz	CICFRPICMBIUIQ-QFIPXVFZSA-N	0	0	494.500	3.793	1	5		JHBFRN
CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1C[N@@+]([O-])(Cc2ccccc2Cl)CCO1	ZINC000253683921	717167873	/nfs/dbraw/zinc/16/78/73/717167873.db2.gz	IRGLELJVONQZOY-HAWMADMCSA-N	0	0	454.354	3.618	1	5		JHBFRN
CCOC(=O)C[C@@H]1CCN(C(=O)c2ccccc2)[C@H]2Cc3c4ccccc4[nH]c3[C@@]21C[N+](=O)[O-]	ZINC000005849659	562935582	/nfs/dbraw/zinc/93/55/82/562935582.db2.gz	XXNGEZVFFRBSHS-HBTLOVQCSA-N	0	0	461.518	3.723	1	5		JHBFRN
CN1CC(=O)N([C@@H](CCc2ccncc2)COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C1=O	ZINC000013587501	562977210	/nfs/dbraw/zinc/97/72/10/562977210.db2.gz	LCZJRNQREDWPOJ-QFIPXVFZSA-N	0	0	460.490	3.931	1	5		JHBFRN
O=C(NCCNc1ccc([N+](=O)[O-])c2nonc21)C(=O)c1c2ccccc2[nH]c1-c1ccccc1	ZINC000014977727	563010729	/nfs/dbraw/zinc/01/07/29/563010729.db2.gz	VRZDWVMQVVLDEM-UHFFFAOYSA-N	0	0	470.445	3.690	1	5		JHBFRN
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@H](NC(=S)Nc1ccccn1)C(Cl)(Cl)Cl	ZINC000028343251	563060536	/nfs/dbraw/zinc/06/05/36/563060536.db2.gz	SCIRTIGSXFMGEI-RZIFZGNASA-N	0	0	474.757	3.802	1	5		JHBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3ccc(OCCCN4CCOCC4)cc3)c1)C2	ZINC000045283657	563183454	/nfs/dbraw/zinc/18/34/54/563183454.db2.gz	QFDDDJURIOJUQA-DEOSSOPVSA-N	0	0	494.548	3.537	1	5		JHBFRN