smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C(C)(C)N(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000008690912	562953918	/nfs/dbraw/zinc/95/39/18/562953918.db2.gz	AQVPICIQVRNFNH-UHFFFAOYSA-N	0	0	454.932	4.089	3	5		JIBFRN
NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1	ZINC000013878900	563004137	/nfs/dbraw/zinc/00/41/37/563004137.db2.gz	BQZUFIHXKCQHOK-OAQYLSRUSA-N	0	0	466.925	4.249	3	5		JIBFRN
Cc1ccc([C@@H]2c3c(-c4ccccc4)nn(-c4ccc([N+](=O)[O-])cc4)c3Nc3[nH]c(=O)[nH]c(=O)c32)cc1	ZINC000040424671	563142925	/nfs/dbraw/zinc/14/29/25/563142925.db2.gz	ZKMAXEQBIKWYAG-HXUWFJFHSA-N	0	0	492.495	4.370	1	5		JIBFRN
CNC(=O)c1cccc(Sc2ccc(NC(=O)NC(=O)c3ccccc3[N+](=O)[O-])cc2)c1	ZINC000040872634	563151510	/nfs/dbraw/zinc/15/15/10/563151510.db2.gz	QKKUFGRBXGWGNC-UHFFFAOYSA-N	0	0	450.476	4.068	1	5		JIBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H]([C@](C)(COC(C)=O)OC(C)=O)O2	ZINC000040892426	563153388	/nfs/dbraw/zinc/15/33/88/563153388.db2.gz	LJVXZCQEZBZIOJ-YWEHKCAJSA-N	0	0	489.524	4.042	1	5		JIBFRN
Cc1c(Cl)cccc1N1C(=O)[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H]1c1cccs1	ZINC000002462738	194161446	/nfs/dbraw/zinc/16/14/46/194161446.db2.gz	SEOVFPNGIRFJCB-OALUTQOASA-N	0	0	467.890	4.371	3	5	aggregator	JIBFRN
Cc1c(Cl)cccc1N1C(=O)[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H]1c1cccs1	ZINC000002462740	194161473	/nfs/dbraw/zinc/16/14/73/194161473.db2.gz	SEOVFPNGIRFJCB-RTBURBONSA-N	0	0	467.890	4.371	3	5	aggregator	JIBFRN
CC(=O)Nc1ccc(SC[C@@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1	ZINC000003814372	562928804	/nfs/dbraw/zinc/92/88/04/562928804.db2.gz	NDPHFBYLOVVWLR-GOSISDBHSA-N	0	0	457.430	4.054	1	5		JIBFRN
O=[N+]([O-])c1ccc2c(c1)c1nn2CCCCOc2nn(c3ccc([N+](=O)[O-])cc23)CCCCO1	ZINC000006006238	562936251	/nfs/dbraw/zinc/93/62/51/562936251.db2.gz	PKLXIQMORGRBLV-UHFFFAOYSA-N	0	0	466.454	4.234	1	5		JIBFRN
COc1ccccc1-n1c2ccc([N+](=O)[O-])cc2nc1SCC(=O)c1ccc(O)cc1O	ZINC000008685504	562952458	/nfs/dbraw/zinc/95/24/58/562952458.db2.gz	GHIGMJOJXPOGLB-UHFFFAOYSA-N	0	0	451.460	4.329	3	5		JIBFRN
CCN1C2=N[C@@H]3CCC[C@@H]3N2c2nc(Cc3ccccc3)n(Cc3ccc([N+](=O)[O-])cc3)c2C1=O	ZINC000028757797	563077969	/nfs/dbraw/zinc/07/79/69/563077969.db2.gz	CQYOIWIEMUGKOW-RTWAWAEBSA-N	0	0	470.533	4.003	1	5		JIBFRN
O=C(/C=C/c1ccc(-n2ccnc2)nc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1	ZINC000049047602	563199615	/nfs/dbraw/zinc/19/96/15/563199615.db2.gz	JOQVYBHIXXXINH-WTDSWWLTSA-N	0	0	467.445	4.081	1	5		JIBFRN
CCOc1cc([C@@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2)ccc1O	ZINC000005579442	562934268	/nfs/dbraw/zinc/93/42/68/562934268.db2.gz	AYTYZPXNHKCAOG-NRFANRHFSA-N	0	0	496.545	4.247	1	5		JIBFRN
O=C(NCCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc2ccccc2c1	ZINC000013443324	562963811	/nfs/dbraw/zinc/96/38/11/562963811.db2.gz	OIFVWTGMYAJXTJ-UHFFFAOYSA-N	0	0	455.536	4.017	1	5		JIBFRN
CC1(C)NC(=O)N([C@H](CCc2ccncc2)COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C1=O	ZINC000013587506	562977213	/nfs/dbraw/zinc/97/72/13/562977213.db2.gz	CWFGTQRBOWQTSL-JOCHJYFZSA-N	0	0	474.517	4.367	1	5		JIBFRN
O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1)c1cccc2ccccc21	ZINC000029229407	563099033	/nfs/dbraw/zinc/09/90/33/563099033.db2.gz	VLAZHAYFJDZIQM-VWLOTQADSA-N	0	0	453.498	4.406	1	5		JIBFRN
CN(C)c1ccc(C(=O)OC[C@](C)(O)c2cc3cc([N+](=O)[O-])c(C(F)(F)F)cc3[nH]2)cc1	ZINC000034801521	563115589	/nfs/dbraw/zinc/11/55/89/563115589.db2.gz	UEUMFTIEBCMRIS-FQEVSTJZSA-N	0	0	451.401	4.225	1	5		JIBFRN
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@H]4[C@@H]5C[N@+]6([O-])C[C@H](C)CC[C@H]6[C@H](C)[C@H]5CC[C@@]4(O)[C@@H]3C[C@@H](O)[C@H]2C1	ZINC000255229170	717171466	/nfs/dbraw/zinc/17/14/66/717171466.db2.gz	LVVAQKKHNSZEDE-ILOCOUHKSA-N	0	0	489.697	4.262	1	5		JIBFRN
C[C@](O)(COc1ccc(Br)cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000013559486	562974975	/nfs/dbraw/zinc/97/49/75/562974975.db2.gz	JOVHEROQFVFRKR-INIZCTEOSA-N	0	0	463.206	4.145	1	5		JIBFRN
COc1cc2c(c3c1c(=O)c1ccccc1n3C)[C@@H](O)[C@@H](OC(=O)c1ccccc1)C(C)(C)O2	ZINC000027527026	563045701	/nfs/dbraw/zinc/04/57/01/563045701.db2.gz	GIPBGWMLNRHUAB-JWQCQUIFSA-N	0	0	459.498	4.130	1	5		JIBFRN
O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccccc1[N+](=O)[O-]	ZINC000040401108	563139477	/nfs/dbraw/zinc/13/94/77/563139477.db2.gz	OAJWSEGDJMAOJJ-UHFFFAOYSA-N	0	0	451.446	4.097	1	5		JIBFRN
CC[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)Nc3ccccc3)[C@@H]12)c1ccc(Cl)cc1	ZINC000017176065	717112378	/nfs/dbraw/zinc/11/23/78/717112378.db2.gz	CGYCEJGQMYDKDT-MBRYKAOFSA-N	0	0	486.952	4.125	1	5		JIBFRN
Cc1sc2nc(COC(=O)c3ccc(N4CCC[C@H](C)C4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C	ZINC000009445017	562956198	/nfs/dbraw/zinc/95/61/98/562956198.db2.gz	ZDUYNBHHQXJOBI-LBPRGKRZSA-N	0	0	456.524	4.103	3	5		JIBFRN
CN(C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1	ZINC000013650011	562981125	/nfs/dbraw/zinc/98/11/25/562981125.db2.gz	KRUTXJLIGCXCJV-LICLKQGHSA-N	0	0	457.552	4.272	1	5		JIBFRN
CNC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CC1	ZINC000013863816	563003564	/nfs/dbraw/zinc/00/35/64/563003564.db2.gz	QNPSGQWAWDUUBG-PKNBQFBNSA-N	0	0	468.579	4.366	1	5		JIBFRN
CCC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1	ZINC000027210765	563041913	/nfs/dbraw/zinc/04/19/13/563041913.db2.gz	QNIDOVMPJOUCSQ-IBGZPJMESA-N	0	0	471.457	4.444	1	5		JIBFRN
CC(=O)Nc1ccc(S(=O)(=O)CC(C)(C)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1	ZINC000027211576	563042033	/nfs/dbraw/zinc/04/20/33/563042033.db2.gz	YYTUDEGGQUSLBY-UHFFFAOYSA-N	0	0	487.456	4.011	1	5		JIBFRN
CO[C@@H]1[C@H](OC(=O)OCc2ccc([N+](=O)[O-])cc2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	ZINC000027428520	563044014	/nfs/dbraw/zinc/04/40/14/563044014.db2.gz	MFPBDPZRPFNUPK-XPUPLBFISA-N	0	0	461.511	4.324	1	5		JIBFRN
CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@]1(O)CO	ZINC000028475241	563065914	/nfs/dbraw/zinc/06/59/14/563065914.db2.gz	ONSKSKMJNHEONW-WINIVTDRSA-N	0	0	455.514	4.093	1	5	in-vivo	JIBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccccc2Cl)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049781479	563203610	/nfs/dbraw/zinc/20/36/10/563203610.db2.gz	PNDFQQDVFPOEOP-QFIPXVFZSA-N	0	0	486.908	4.278	1	5		JIBFRN
CC[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)Nc3ccccc3)[C@H]12)c1ccc(Cl)cc1	ZINC000005767219	717101834	/nfs/dbraw/zinc/10/18/34/717101834.db2.gz	CGYCEJGQMYDKDT-VDFWEUAESA-N	0	0	486.952	4.125	1	5		JIBFRN
Nc1cc([C@@H]2[C@@H]([N+](=O)[O-])[C@H](c3ccccc3Br)CC(=O)N2Cc2cccnc2)ccc1O	ZINC000013521573	562971024	/nfs/dbraw/zinc/97/10/24/562971024.db2.gz	VANNPPSFENWDML-IMRHEYAYSA-N	0	0	497.349	4.035	1	5		JIBFRN
CCCCc1nn(-c2cccc([N+](=O)[O-])c2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832637	562999864	/nfs/dbraw/zinc/99/98/64/562999864.db2.gz	CXQZPZXQSZNCKT-UHFFFAOYSA-N	0	0	496.531	4.180	1	5		JIBFRN
COC(=O)[C@@H]1CN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CCN1C	ZINC000013863825	563003642	/nfs/dbraw/zinc/00/36/42/563003642.db2.gz	VKDICKOLJZIYGR-ACUNGTFPSA-N	0	0	483.590	4.198	1	5		JIBFRN
Cc1ccccc1/C(Br)=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1	ZINC000026580330	563031423	/nfs/dbraw/zinc/03/14/23/563031423.db2.gz	KGFOJNOJYVTDGC-FMQUCBEESA-N	0	0	472.339	4.409	1	5		JIBFRN
CC(C)(C)C(=O)Nc1ccc(OC[C@@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1	ZINC000027201230	563041371	/nfs/dbraw/zinc/04/13/71/563041371.db2.gz	XJBNTSOIIDFFIW-OAQYLSRUSA-N	0	0	483.443	4.367	1	5		JIBFRN
CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC(C)(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000027725288	563050449	/nfs/dbraw/zinc/05/04/49/563050449.db2.gz	NGURHUORMNXUGO-SQYHMDOVSA-N	0	0	468.510	4.452	1	5		JIBFRN
O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000040395318	563139086	/nfs/dbraw/zinc/13/90/86/563139086.db2.gz	QXKBQOUJFFHIPB-UHFFFAOYSA-N	0	0	451.446	4.097	1	5		JIBFRN
Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(Cl)cc3[N+](=O)[O-])CC2)c(C)c1	ZINC000040892272	563153269	/nfs/dbraw/zinc/15/32/69/563153269.db2.gz	YXFQOUPPZMLTFI-UHFFFAOYSA-N	0	0	465.959	4.213	1	5		JIBFRN
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049111224	563202289	/nfs/dbraw/zinc/20/22/89/563202289.db2.gz	ZOZDTKDXZGWUSA-JOCHJYFZSA-N	0	0	481.461	4.044	1	5		JIBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOc2ccccc2Cl)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049781480	563203623	/nfs/dbraw/zinc/20/36/23/563203623.db2.gz	PNDFQQDVFPOEOP-JOCHJYFZSA-N	0	0	486.908	4.278	1	5		JIBFRN
COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3ccc([N+](=O)[O-])cc3c2=O)c1	ZINC000001652631	562922515	/nfs/dbraw/zinc/92/25/15/562922515.db2.gz	TWQFVWAXIUGJAB-UHFFFAOYSA-N	0	0	471.473	4.052	1	5		JIBFRN
CCOC(=O)C1=C(COCCc2ccncc2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000027711854	563049821	/nfs/dbraw/zinc/04/98/21/563049821.db2.gz	CKYYMTIQQDUUHD-LFIUJEBDSA-N	0	0	481.505	4.040	1	5		JIBFRN
CC1(C)O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@]1(O)CO	ZINC000028520877	563066271	/nfs/dbraw/zinc/06/62/71/563066271.db2.gz	ONSKSKMJNHEONW-XHCCPWGMSA-N	0	0	455.514	4.093	1	5	in-vivo	JIBFRN
CC[S@@](=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1	ZINC000040874083	563151871	/nfs/dbraw/zinc/15/18/71/563151871.db2.gz	LRRVBSWONIPJOF-UMSFTDKQSA-N	0	0	485.570	4.146	1	5		JIBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(F)c(F)c2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049785356	563203778	/nfs/dbraw/zinc/20/37/78/563203778.db2.gz	UFHXNXAALIBDJD-NRFANRHFSA-N	0	0	458.417	4.024	1	5		JIBFRN
C[C@H]1C[C@H](C)CN(c2ccc(C(=O)OCC(=O)N[C@@H]3CCCc4ccccc43)cc2[N+](=O)[O-])C1	ZINC000008666726	524888052	/nfs/dbraw/zinc/88/80/52/524888052.db2.gz	VLTGEVJITMKZCE-NPPFBWRTSA-N	0	0	465.550	4.428	1	5		JIBFRN
COC(=O)c1c2c(ccc1OC(C)=O)n(C)c1c2c(OC(C)=O)c2ccccc2c1OC(C)=O	ZINC000001663204	562923110	/nfs/dbraw/zinc/92/31/10/562923110.db2.gz	DXKROOJCHRZXCL-UHFFFAOYSA-N	0	0	463.442	4.047	1	5		JIBFRN
O=[N+]([O-])c1cc(C(F)(F)F)cc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c21	ZINC000038157650	563132831	/nfs/dbraw/zinc/13/28/31/563132831.db2.gz	VZWXFOJEQFSLIF-UHFFFAOYSA-N	0	0	460.338	4.230	1	5		JIBFRN
O=C(Nn1c(=O)c2n[nH]c(-c3cccc(Cl)c3)c2nc1-c1cccc([N+](=O)[O-])c1)c1ccccc1	ZINC000049089335	563201862	/nfs/dbraw/zinc/20/18/62/563201862.db2.gz	KNLLJTIYGWFAMN-UHFFFAOYSA-N	0	0	486.875	4.399	1	5		JIBFRN
COC(=O)c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(OC)cc3c2=O)cc1	ZINC000058569385	563207574	/nfs/dbraw/zinc/20/75/74/563207574.db2.gz	GFSBACWRDYBAJK-AWNIVKPZSA-N	0	0	457.442	4.260	1	5		JIBFRN
CCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000032822155	571744885	/nfs/dbraw/zinc/74/48/85/571744885.db2.gz	JXGLGTFMAQOJBB-HEDKFQSOSA-O	0	0	466.576	4.207	1	5	endogenous,in-man	JIBFRN
O=C1C[C@@H](c2cccc(Br)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccncc1	ZINC000013521524	562970949	/nfs/dbraw/zinc/97/09/49/562970949.db2.gz	JPGAJGWNMXXUEW-WWNPGLIZSA-N	0	0	482.334	4.452	1	5		JIBFRN
O=[N+]([O-])c1cccc(-c2ccc(OC[C@H](CCc3ccncc3)N3CCCS3(=O)=O)cc2)c1	ZINC000013587493	562977211	/nfs/dbraw/zinc/97/72/11/562977211.db2.gz	ZNAXHHPPQQZYEU-QHCPKHFHSA-N	0	0	467.547	4.073	1	5		JIBFRN
Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OCCCCC(=O)[O-])ccc1n2C	ZINC000026270909	563025121	/nfs/dbraw/zinc/02/51/21/563025121.db2.gz	AHRCTBROLPTJBX-UHFFFAOYSA-N	0	0	476.577	4.113	1	5		JIBFRN
O=C(CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3)NC[C@@H]1CCOC1	ZINC000026722545	563033894	/nfs/dbraw/zinc/03/38/94/563033894.db2.gz	NEGCBIBMPAHBIM-INIZCTEOSA-N	0	0	466.541	4.215	1	5		JIBFRN
COC[C@@H]1C[C@H](COC)[C@H]2N[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000027551032	563045951	/nfs/dbraw/zinc/04/59/51/563045951.db2.gz	KZUFDOMTNKRDOD-FYXLEKITSA-N	0	0	494.551	4.315	1	5		JIBFRN
O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1F)c1ccc([N+](=O)[O-])cc1	ZINC000026650894	563032045	/nfs/dbraw/zinc/03/20/45/563032045.db2.gz	HSNWFDKBQQJTQE-VHEBQXMUSA-N	0	0	476.302	4.240	1	5		JIBFRN
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(F)c(-c3c4c(ccc3O)OCO4)c2)ccc1Cl	ZINC000035000948	563118119	/nfs/dbraw/zinc/11/81/19/563118119.db2.gz	LRPKMIVRODZTOZ-UHFFFAOYSA-N	0	0	466.830	4.289	1	5		JIBFRN
O=C(Nc1nc(-c2ccccc2)nc2c1nnn2Cc1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000040896367	563153996	/nfs/dbraw/zinc/15/39/96/563153996.db2.gz	NUISOVXRADMEOO-UHFFFAOYSA-N	0	0	451.446	4.097	1	5		JIBFRN
COC(=O)c1cc2ccc(OCCc3nc(-c4cccc([N+](=O)[O-])c4)oc3C)cc2oc1=O	ZINC000040915572	563155433	/nfs/dbraw/zinc/15/54/33/563155433.db2.gz	YLDFFMCYPPMSHA-UHFFFAOYSA-N	0	0	450.403	4.073	1	5		JIBFRN
COC(=O)[C@H]1CN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c([N+](=O)[O-])c2)CCN1C	ZINC000013863826	563003668	/nfs/dbraw/zinc/00/36/68/563003668.db2.gz	VKDICKOLJZIYGR-XMZCSZCVSA-N	0	0	483.590	4.198	1	5		JIBFRN
O=C1NC(=O)c2c1c1c3ccc(CN4CCOCC4)cc3[nH]c1c1c2c2cccc3c2n1CCC3	ZINC000014945590	563006655	/nfs/dbraw/zinc/00/66/55/563006655.db2.gz	GYEYQBWBBUTVAF-UHFFFAOYSA-N	0	0	464.525	4.091	1	5		JIBFRN
COc1ccc(CCNc2ccc([C@@H](CC(N)=O)NC(=O)c3cc(C)cc(C)c3)cc2[N+](=O)[O-])cc1	ZINC000015936244	563012128	/nfs/dbraw/zinc/01/21/28/563012128.db2.gz	AEZIKUPXULQGJB-XMMPIXPASA-N	0	0	490.560	4.221	3	5		JIBFRN
O=C1C[C@H](c2cccc(Br)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1	ZINC000026494303	563028702	/nfs/dbraw/zinc/02/87/02/563028702.db2.gz	WRIPAXVLFJYSSP-MZYLBHOOSA-N	0	0	482.334	4.452	1	5		JIBFRN
COC[C@H]1C[C@H](COC)[C@H]2N[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000027551040	563045984	/nfs/dbraw/zinc/04/59/84/563045984.db2.gz	KZUFDOMTNKRDOD-BSXKMYNKSA-N	0	0	494.551	4.315	1	5		JIBFRN
O=Cc1ccc2c(c1)c1c3c(c4c5cc(Br)ccc5n5c4c1n2C[C@@H](CO)C5)C(=O)NC3	ZINC000028819537	563080539	/nfs/dbraw/zinc/08/05/39/563080539.db2.gz	AXLOGRDFIXPWFY-CYBMUJFWSA-N	0	0	488.341	4.343	1	5		JIBFRN
Cc1ccc(N(C(=O)c2cccc([N+](=O)[O-])c2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1	ZINC000034821643	563116678	/nfs/dbraw/zinc/11/66/78/563116678.db2.gz	ZXMHCKYMQZYMGD-UHFFFAOYSA-N	0	0	489.509	4.148	1	5		JIBFRN
O=C(NC(=O)c1ccccc1[N+](=O)[O-])Nc1ccc(Sc2ncc(Br)cn2)cc1	ZINC000036311014	563125700	/nfs/dbraw/zinc/12/57/00/563125700.db2.gz	VGWNSNNCXCIKIF-UHFFFAOYSA-N	0	0	474.296	4.260	1	5		JIBFRN
O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1	ZINC000008666494	562948811	/nfs/dbraw/zinc/94/88/11/562948811.db2.gz	YQVXIZKDSRAPOD-MRXNPFEDSA-N	0	0	461.318	4.442	3	5		JIBFRN
O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1	ZINC000008666493	562948820	/nfs/dbraw/zinc/94/88/20/562948820.db2.gz	YQVXIZKDSRAPOD-INIZCTEOSA-N	0	0	461.318	4.442	3	5		JIBFRN
CN(C)c1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1	ZINC000013646492	562980720	/nfs/dbraw/zinc/98/07/20/562980720.db2.gz	NBBWJEWPUKPHPZ-QFIPXVFZSA-N	0	0	466.925	4.294	1	5		JIBFRN
NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1	ZINC000013878895	563004145	/nfs/dbraw/zinc/00/41/45/563004145.db2.gz	UDOXRFYLEIYVNO-DEOSSOPVSA-N	0	0	483.528	4.031	3	5		JIBFRN
Cc1ccc([C@]2(O)CC(c3ccc([N+](=O)[O-])o3)=NN2C(=O)COc2ccccc2Cl)cc1	ZINC000017198260	563013725	/nfs/dbraw/zinc/01/37/25/563013725.db2.gz	QZRSETPEVKTSNM-JOCHJYFZSA-N	0	0	455.854	4.010	1	5		JIBFRN
CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC(C)(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000027725281	563050421	/nfs/dbraw/zinc/05/04/21/563050421.db2.gz	NGURHUORMNXUGO-VSRNGQBXSA-N	0	0	468.510	4.452	1	5		JIBFRN
Cc1ccc(N(C(=O)c2ccccc2[N+](=O)[O-])C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1	ZINC000040411922	563140878	/nfs/dbraw/zinc/14/08/78/563140878.db2.gz	XOKNCSICAANHSO-UHFFFAOYSA-N	0	0	489.509	4.148	1	5		JIBFRN
CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3C[C@H]4[C@@H]5C[N@@+]6([O-])C[C@H](C)CC[C@H]6[C@H](C)[C@H]5CC[C@@]4(O)[C@@H]3C[C@H](O)[C@H]2C1	ZINC000255229164	717171364	/nfs/dbraw/zinc/17/13/64/717171364.db2.gz	LVVAQKKHNSZEDE-CLANPHEJSA-N	0	0	489.697	4.262	1	5		JIBFRN
O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]1CC(c2ccccc2[N+](=O)[O-])=NO1	ZINC000008829407	562955019	/nfs/dbraw/zinc/95/50/19/562955019.db2.gz	NHJYVWTXOPCACX-INIZCTEOSA-N	0	0	461.318	4.442	3	5		JIBFRN
O=C1C[C@@H](c2ccc(Br)cc2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1	ZINC000013521551	562970952	/nfs/dbraw/zinc/97/09/52/562970952.db2.gz	JVSFLIHZBUUABK-WWNPGLIZSA-N	0	0	482.334	4.452	1	5		JIBFRN
O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1	ZINC000013646504	562980718	/nfs/dbraw/zinc/98/07/18/562980718.db2.gz	SMBFRPGYZZBJJN-FQEVSTJZSA-N	0	0	468.853	4.136	1	5		JIBFRN
O=C(CCc1cccnc1)N1CCC(NC(=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C2CCCCC2)CC1	ZINC000028818774	563080191	/nfs/dbraw/zinc/08/01/91/563080191.db2.gz	UJRTUUXAXARWOT-AREMUKBSSA-N	0	0	478.593	4.394	1	5		JIBFRN
COc1cc2c(cc1C(=O)N(C)C)NC(=O)c1ccc(-c3ccc([N+](=O)[O-])c(OC)c3)cc1N2	ZINC000029125610	563094810	/nfs/dbraw/zinc/09/48/10/563094810.db2.gz	OQMQLGVTGVOPFY-UHFFFAOYSA-N	0	0	462.462	4.290	1	5		JIBFRN
COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)[C@@H](O)[C@@H](OC(=O)N(C)C)C(C)(C)O2	ZINC000035985339	563121718	/nfs/dbraw/zinc/12/17/18/563121718.db2.gz	PLCCAZUWYVXKTM-JWQCQUIFSA-N	0	0	476.529	4.125	1	5		JIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3F)cc1)C2	ZINC000045254807	563182507	/nfs/dbraw/zinc/18/25/07/563182507.db2.gz	QNLUPZDISCKWNR-HNNXBMFYSA-N	0	0	453.348	4.474	1	5		JIBFRN
O=C(NCCCCCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])Nc1cccc2ccccc21	ZINC000013443354	562963889	/nfs/dbraw/zinc/96/38/89/562963889.db2.gz	QLOPXXURXBHVMH-UHFFFAOYSA-N	0	0	470.551	4.408	1	5		JIBFRN
Nc1cc([C@@H]2[C@@H]([N+](=O)[O-])[C@@H](c3ccccc3Br)CC(=O)N2Cc2cccnc2)ccc1O	ZINC000026492630	563028577	/nfs/dbraw/zinc/02/85/77/563028577.db2.gz	VANNPPSFENWDML-ZQMYSKGWSA-N	0	0	497.349	4.035	1	5		JIBFRN
CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000027723823	563050346	/nfs/dbraw/zinc/05/03/46/563050346.db2.gz	MGJVYCJPLILCKO-SQYHMDOVSA-N	0	0	454.483	4.061	1	5		JIBFRN
CCC(=O)O[C@@H]1[C@H](O)c2c(cc(OC)c3c(=O)c4c5ccccc5ccc4n(C)c32)OC1(C)C	ZINC000035850231	563120730	/nfs/dbraw/zinc/12/07/30/563120730.db2.gz	YAJPBCLTDMYVIX-CLJLJLNGSA-N	0	0	461.514	4.380	1	5		JIBFRN
O=c1[nH]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccc([N+](=O)[O-])cc1)[C@H]2c1ccccc1	ZINC000040424262	563142729	/nfs/dbraw/zinc/14/27/29/563142729.db2.gz	CHPCAIBZNWKXLF-LJQANCHMSA-N	0	0	478.468	4.061	1	5		JIBFRN
O=C1C[C@@H](c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1	ZINC000000603086	562918592	/nfs/dbraw/zinc/91/85/92/562918592.db2.gz	PHQUSKHDKPDYRN-PMOQBDJRSA-N	0	0	482.334	4.452	1	5		JIBFRN
NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1	ZINC000013878838	563003997	/nfs/dbraw/zinc/00/39/97/563003997.db2.gz	RBCNBNOBVZRYHJ-OAQYLSRUSA-N	0	0	466.925	4.136	3	5		JIBFRN
NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1	ZINC000013878834	563004086	/nfs/dbraw/zinc/00/40/86/563004086.db2.gz	GNEVGARCEMLZIF-HXUWFJFHSA-N	0	0	458.946	4.268	3	5		JIBFRN
CCOC(=O)C1=C(C)NC(=S)N(C(=O)c2ccc(OC)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000026578076	563031030	/nfs/dbraw/zinc/03/10/30/563031030.db2.gz	IDBHHAZJRAVAIA-PMIVHWTLSA-N	0	0	455.492	4.352	1	5		JIBFRN
O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1[N+](=O)[O-]	ZINC000029468344	563104309	/nfs/dbraw/zinc/10/43/09/563104309.db2.gz	HSLDNWXWECCTSZ-UHFFFAOYSA-N	0	0	453.458	4.252	1	5		JIBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(F)c(F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049785357	563203791	/nfs/dbraw/zinc/20/37/91/563203791.db2.gz	UFHXNXAALIBDJD-OAQYLSRUSA-N	0	0	458.417	4.024	1	5		JIBFRN
O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NCc1ccccc1[N+](=O)[O-]	ZINC000013780784	562991942	/nfs/dbraw/zinc/99/19/42/562991942.db2.gz	UZKMDJRPPAXGMU-QHCPKHFHSA-N	0	0	474.586	4.340	1	5		JIBFRN
Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1	ZINC000013813674	562996114	/nfs/dbraw/zinc/99/61/14/562996114.db2.gz	VLTUBYZCDBZMFX-ISKFKSNPSA-N	0	0	470.485	4.259	3	5	aggregator	JIBFRN
CCCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832641	562999903	/nfs/dbraw/zinc/99/99/03/562999903.db2.gz	RXYHGDMFKBIBOR-UHFFFAOYSA-N	0	0	496.531	4.180	1	5		JIBFRN
NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1	ZINC000015937541	563012458	/nfs/dbraw/zinc/01/24/58/563012458.db2.gz	AEHYAILICRDZLQ-JOCHJYFZSA-N	0	0	496.951	4.015	3	5		JIBFRN
O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1CC(c2ccccc2[N+](=O)[O-])=NO1	ZINC000008829408	562955003	/nfs/dbraw/zinc/95/50/03/562955003.db2.gz	NHJYVWTXOPCACX-MRXNPFEDSA-N	0	0	461.318	4.442	3	5		JIBFRN
O=C1C[C@@H](c2cccc(Br)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1	ZINC000013521521	562970961	/nfs/dbraw/zinc/97/09/61/562970961.db2.gz	WRIPAXVLFJYSSP-WWNPGLIZSA-N	0	0	482.334	4.452	1	5		JIBFRN
NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1	ZINC000013878835	563004016	/nfs/dbraw/zinc/00/40/16/563004016.db2.gz	GNEVGARCEMLZIF-FQEVSTJZSA-N	0	0	458.946	4.268	3	5		JIBFRN
NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1	ZINC000013878839	563004018	/nfs/dbraw/zinc/00/40/18/563004018.db2.gz	RBCNBNOBVZRYHJ-NRFANRHFSA-N	0	0	466.925	4.136	3	5		JIBFRN
NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1	ZINC000015936215	563012004	/nfs/dbraw/zinc/01/20/04/563012004.db2.gz	CQFXTIDLYAJFGG-QHCPKHFHSA-N	0	0	460.534	4.378	3	5		JIBFRN
NC(=O)C[C@H](NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1	ZINC000015936237	563012100	/nfs/dbraw/zinc/01/21/00/563012100.db2.gz	FXRKYFTVXLDVBC-IBGZPJMESA-N	0	0	489.370	4.448	3	5		JIBFRN
O=C(CN1CCCCC1)Nc1cc2[nH]c(CN3CCCCC3)nc2c2c(=O)c3ccccc3oc12	ZINC000029056726	563093703	/nfs/dbraw/zinc/09/37/03/563093703.db2.gz	YRSJEKGNSACEMC-UHFFFAOYSA-N	0	0	473.577	4.233	1	5		JIBFRN
CC[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)Nc3ccccc3)[C@@H]12)c1ccc(Cl)cc1	ZINC000017176066	717112311	/nfs/dbraw/zinc/11/23/11/717112311.db2.gz	CGYCEJGQMYDKDT-HXJYQXIQSA-N	0	0	486.952	4.125	1	5		JIBFRN
Cc1ccc([C@@]2(O)CC(c3ccc([N+](=O)[O-])o3)=NN2C(=O)COc2ccc(Cl)cc2)cc1	ZINC000005807964	562934876	/nfs/dbraw/zinc/93/48/76/562934876.db2.gz	XRMVGCUDTXEHCY-QFIPXVFZSA-N	0	0	455.854	4.010	1	5		JIBFRN
CCCCn1cc2c(n1)nc(NC(=O)Nc1ccc([N+](=O)[O-])cc1)n1nc(-c3ccco3)nc21	ZINC000013472363	562965950	/nfs/dbraw/zinc/96/59/50/562965950.db2.gz	IFNPTXPWWYFXLK-UHFFFAOYSA-N	0	0	461.442	4.086	1	5		JIBFRN
O=C1C[C@H](c2ccc(Br)cc2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1	ZINC000026490068	563028526	/nfs/dbraw/zinc/02/85/26/563028526.db2.gz	JVSFLIHZBUUABK-MZYLBHOOSA-N	0	0	482.334	4.452	1	5		JIBFRN
O=C1C[C@H](c2cccc(Br)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1ccncc1	ZINC000026503073	563029242	/nfs/dbraw/zinc/02/92/42/563029242.db2.gz	JPGAJGWNMXXUEW-MZYLBHOOSA-N	0	0	482.334	4.452	1	5		JIBFRN
O=Cc1ccc2c(c1)c1c3c(c4c5cc(Br)ccc5n5c4c1n2C[C@H](CO)C5)C(=O)NC3	ZINC000028819539	563080465	/nfs/dbraw/zinc/08/04/65/563080465.db2.gz	AXLOGRDFIXPWFY-ZDUSSCGKSA-N	0	0	488.341	4.343	1	5		JIBFRN
C[C@]12CC[C@@H]3c4ccc(OCCCn5cnc6c5ncnc6N)c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O	ZINC000029403536	563102642	/nfs/dbraw/zinc/10/26/42/563102642.db2.gz	IFBFXFQNZQUSEI-ADBKVVHZSA-N	0	0	490.564	4.211	1	5		JIBFRN
Cc1ccc([C@H]2c3c(-c4ccccc4)nn(-c4ccc([N+](=O)[O-])cc4)c3Nc3[nH]c(=O)[nH]c(=O)c32)cc1	ZINC000040424673	563142933	/nfs/dbraw/zinc/14/29/33/563142933.db2.gz	ZKMAXEQBIKWYAG-FQEVSTJZSA-N	0	0	492.495	4.370	1	5		JIBFRN
CCc1ccccc1[C@H]1CCN(Cc2cccnc2)[C@@H](c2ccc(O)c(NC(N)=O)c2)[C@@H]1[N+](=O)[O-]	ZINC000040767294	563148455	/nfs/dbraw/zinc/14/84/55/563148455.db2.gz	QAKDXQOGBHUZBV-IEZKXTBUSA-N	0	0	475.549	4.216	1	5		JIBFRN
O=C(c1cccc([N+](=O)[O-])c1)N(C(=S)OCN1C(=O)c2ccccc2C1=O)c1ccc(Cl)cc1	ZINC000040939679	563158808	/nfs/dbraw/zinc/15/88/08/563158808.db2.gz	XXYSLMHFBCXEDJ-UHFFFAOYSA-N	0	0	495.900	4.450	1	5		JIBFRN
C[N+](C)([O-])Cc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C[N+](C)(C)[O-])c3)cc2)c1	ZINC000001643639	562922217	/nfs/dbraw/zinc/92/22/17/562922217.db2.gz	AFAQCCNXQQKUEK-UHFFFAOYSA-N	0	0	462.550	4.340	1	5		JIBFRN
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccs1	ZINC000003422976	562927120	/nfs/dbraw/zinc/92/71/20/562927120.db2.gz	AWTUHYBYMWXJCQ-GOSISDBHSA-N	0	0	452.467	4.257	3	5		JIBFRN
CO[C@]1(CO)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	ZINC000003941916	562930409	/nfs/dbraw/zinc/93/04/09/562930409.db2.gz	NMMGUHANGUWNBN-VHEIIQRDSA-N	0	0	453.498	4.129	1	5		JIBFRN
O=C(Nn1c(=O)c2n[nH]c(-c3ccc(Cl)cc3)c2nc1-c1cccc([N+](=O)[O-])c1)c1ccccc1	ZINC000049036644	563199016	/nfs/dbraw/zinc/19/90/16/563199016.db2.gz	NCNYVILNRVTJHC-UHFFFAOYSA-N	0	0	486.875	4.399	1	5		JIBFRN
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049111226	563202261	/nfs/dbraw/zinc/20/22/61/563202261.db2.gz	ZOZDTKDXZGWUSA-QFIPXVFZSA-N	0	0	481.461	4.044	1	5		JIBFRN
Cc1ccc(NC(=O)NC(=O)c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Oc1ncc(Cl)cn1	ZINC000001617772	562921605	/nfs/dbraw/zinc/92/16/05/562921605.db2.gz	SZAXVQXCAWBQNQ-UHFFFAOYSA-N	0	0	472.801	4.009	1	5		JIBFRN
O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Nc1ccc(F)c([N+](=O)[O-])c1)c1cccs1	ZINC000003422971	562927113	/nfs/dbraw/zinc/92/71/13/562927113.db2.gz	AWTUHYBYMWXJCQ-SFHVURJKSA-N	0	0	452.467	4.257	3	5		JIBFRN
[NH3+][C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn4c5cc6oc7ccccc7c6cc5oc2c34)C1	ZINC000005596441	562934405	/nfs/dbraw/zinc/93/44/05/562934405.db2.gz	MVQGDECFIIBKAY-LBPRGKRZSA-N	0	0	471.444	4.473	1	5		JIBFRN
CCC(CC)Nc1ccc([C@H](CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-]	ZINC000013878943	563004245	/nfs/dbraw/zinc/00/42/45/563004245.db2.gz	CYOKRZDLGMGUDT-IBGZPJMESA-N	0	0	491.386	4.233	3	5		JIBFRN
O=C1NC(=O)c2c1c1c3ccc(Br)cc3[nH]c1c1c2c2cccc3c2n1C[C@@H](CO)C3	ZINC000014945605	563006672	/nfs/dbraw/zinc/00/66/72/563006672.db2.gz	WJKMSWAGLOGXLK-JTQLQIEISA-N	0	0	474.314	4.240	1	5		JIBFRN
NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NC2CCCC2)c([N+](=O)[O-])c1	ZINC000015936214	563012016	/nfs/dbraw/zinc/01/20/16/563012016.db2.gz	CQFXTIDLYAJFGG-HSZRJFAPSA-N	0	0	460.534	4.378	3	5		JIBFRN
COc1ccc(CCNc2ccc([C@H](CC(N)=O)NC(=O)c3cc(C)cc(C)c3)cc2[N+](=O)[O-])cc1	ZINC000015936245	563012107	/nfs/dbraw/zinc/01/21/07/563012107.db2.gz	AEZIKUPXULQGJB-DEOSSOPVSA-N	0	0	490.560	4.221	3	5		JIBFRN
CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3s2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000043121820	563167607	/nfs/dbraw/zinc/16/76/07/563167607.db2.gz	HURHXZDLKDAVCF-UHFFFAOYSA-N	0	0	467.526	4.097	1	5		JIBFRN
COc1ccc(-n2c(=O)sc(Cl)c2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]	ZINC000045334417	563189530	/nfs/dbraw/zinc/18/95/30/563189530.db2.gz	QFMRMEYPYNNGPN-UHFFFAOYSA-N	0	0	452.872	4.162	1	5		JIBFRN
COC(=O)c1c2ccc(-c3ccc(Cl)cc3)nn2c(C(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)OC	ZINC000001655001	562922604	/nfs/dbraw/zinc/92/26/04/562922604.db2.gz	BQKVEVWCLNMAMY-UHFFFAOYSA-N	0	0	493.859	4.367	1	5		JIBFRN
Cc1cc(Cn2cnc3c2C[C@@H](CO)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1[N+](=O)[O-]	ZINC000013446964	562964340	/nfs/dbraw/zinc/96/43/40/562964340.db2.gz	QLBDWGIESLMQEQ-DEOSSOPVSA-N	0	0	496.567	4.226	1	5		JIBFRN
CC1(C)NC(=O)N([C@@H](CCc2ccncc2)COc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C1=O	ZINC000013587505	562977194	/nfs/dbraw/zinc/97/71/94/562977194.db2.gz	CWFGTQRBOWQTSL-QFIPXVFZSA-N	0	0	474.517	4.367	1	5		JIBFRN
CNC(=O)Oc1ccc2c(c1)CN(CCCOc1ccc3c(c1)oc1ccccc1c3=O)CC2	ZINC000013864715	563004002	/nfs/dbraw/zinc/00/40/02/563004002.db2.gz	GUFZMXQAUJGGTP-UHFFFAOYSA-N	0	0	458.514	4.492	1	5		JIBFRN
O=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1C[C@@H](CO)C3	ZINC000014945607	563006670	/nfs/dbraw/zinc/00/66/70/563006670.db2.gz	MNRDIPITARDCSE-JTQLQIEISA-N	0	0	463.415	4.496	1	5		JIBFRN
O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000026651817	563032174	/nfs/dbraw/zinc/03/21/74/563032174.db2.gz	XPVXOZXRPWBCDK-VHEBQXMUSA-N	0	0	476.302	4.240	1	5		JIBFRN
CCOc1cc([C@H]2CC(c3ccc(NS(=O)(=O)c4cc([N+](=O)[O-])ccc4C)cc3)=NN2)ccc1O	ZINC000031905903	563109060	/nfs/dbraw/zinc/10/90/60/563109060.db2.gz	AYTYZPXNHKCAOG-OAQYLSRUSA-N	0	0	496.545	4.247	1	5		JIBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOc2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049112848	563202588	/nfs/dbraw/zinc/20/25/88/563202588.db2.gz	ITJUOAWJGNAQEG-HSZRJFAPSA-N	0	0	466.490	4.015	1	5		JIBFRN
CC[C@@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)Nc3ccccc3)[C@H]12)c1ccc(Cl)cc1	ZINC000005767226	717101801	/nfs/dbraw/zinc/10/18/01/717101801.db2.gz	CGYCEJGQMYDKDT-PSUMKXQKSA-N	0	0	486.952	4.125	1	5		JIBFRN
CC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1	ZINC000013554387	562973643	/nfs/dbraw/zinc/97/36/43/562973643.db2.gz	NDPHFBYLOVVWLR-SFHVURJKSA-N	0	0	457.430	4.054	1	5		JIBFRN
CCOC(=O)c1c(C)[nH+]c(C)cc1NCc1ccc2c(c1)c(=O)c1ccccc1cc2-c1nnn[n-]1	ZINC000013742172	562987280	/nfs/dbraw/zinc/98/72/80/562987280.db2.gz	LRTRZLGGAOWDNL-UHFFFAOYSA-N	0	0	480.528	4.334	1	5		JIBFRN
O=C(CCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)NC3)NC[C@H]1CCOC1	ZINC000026722551	563033859	/nfs/dbraw/zinc/03/38/59/563033859.db2.gz	NEGCBIBMPAHBIM-MRXNPFEDSA-N	0	0	466.541	4.215	1	5		JIBFRN
O=C(NC(c1ccccc1)c1ccccc1)[C@@H]1CCCN1C(=S)NNc1ccccc1[N+](=O)[O-]	ZINC000027766022	563051567	/nfs/dbraw/zinc/05/15/67/563051567.db2.gz	RDLJFYDPHNQKHM-QFIPXVFZSA-N	0	0	475.574	4.166	1	5		JIBFRN
C/C(=C/Sc1sc([N+](=O)[O-])cc1[N+](=O)[O-])n1c(=O)onc1C(=O)c1ccc(Cl)cc1	ZINC000040952099	563159842	/nfs/dbraw/zinc/15/98/42/563159842.db2.gz	WAXKKXISETXVIA-FPLPWBNLSA-N	0	0	468.856	4.209	1	5		JIBFRN
O=c1oc2ccc([N+](=O)[O-])cc2c(Nc2ccc3c(c2)S(=O)(=O)c2ccccc2O3)c1[N+](=O)[O-]	ZINC000005597015	562934506	/nfs/dbraw/zinc/93/45/06/562934506.db2.gz	HJMSBOCNXLZVJY-UHFFFAOYSA-N	0	0	481.398	4.292	1	5		JIBFRN
Cc1sc2nc(COC(=O)c3ccc(N4CCC[C@@H](C)C4)c([N+](=O)[O-])c3)[nH]c(=O)c2c1C	ZINC000009445018	562956208	/nfs/dbraw/zinc/95/62/08/562956208.db2.gz	ZDUYNBHHQXJOBI-GFCCVEGCSA-N	0	0	456.524	4.103	3	5		JIBFRN
Cc1cc(C(C)(C)NC(=O)c2cc3[nH]c4ccccc4c(=O)c3cc2F)cnc1N1CCOCC1	ZINC000014970370	563009670	/nfs/dbraw/zinc/00/96/70/563009670.db2.gz	OVOZMEDUHMGHJA-UHFFFAOYSA-N	0	0	474.536	4.026	1	5		JIBFRN
Nc1nc2c3nc(Nc4ccccc4)sc3nc(=O)n2c2sc(Nc3ccccc3)nc21	ZINC000017220637	563013821	/nfs/dbraw/zinc/01/38/21/563013821.db2.gz	WNBZMIKECRELRE-UHFFFAOYSA-N	0	0	458.532	4.378	1	5		JIBFRN
CC(C)Oc1cccc(-n2c(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)nc3ccccc3c2=O)c1	ZINC000027894691	563053009	/nfs/dbraw/zinc/05/30/09/563053009.db2.gz	LHZKJEZIPBYEMH-UHFFFAOYSA-N	0	0	473.489	4.403	1	5		JIBFRN
C[C@](O)(COC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1	ZINC000034801517	563115471	/nfs/dbraw/zinc/11/54/71/563115471.db2.gz	ROTNRZMHONHOIC-SFHVURJKSA-N	0	0	453.329	4.068	1	5		JIBFRN
Cc1ccccc1-c1cc(C(=O)NCC2CC2)nn1C[C@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1	ZINC000036387810	563129327	/nfs/dbraw/zinc/12/93/27/563129327.db2.gz	XLEFBSFCTOUSRL-HXUWFJFHSA-N	0	0	459.506	4.100	3	5		JIBFRN
O=C(Oc1cncc(Cl)c1)c1ccc2c(ccn2S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000040974525	563161743	/nfs/dbraw/zinc/16/17/43/563161743.db2.gz	LXKXHISGOOZAGB-UHFFFAOYSA-N	0	0	457.851	4.054	1	5		JIBFRN
O=C(/C=C/c1ccc(-n2cnnc2)cc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1	ZINC000045245206	563181590	/nfs/dbraw/zinc/18/15/90/563181590.db2.gz	OYKCSJOLMCIHGA-KGVSQERTSA-N	0	0	467.445	4.081	1	5		JIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc1)C2	ZINC000045319176	563187852	/nfs/dbraw/zinc/18/78/52/563187852.db2.gz	DYXLDHDTFUSQMO-HNNXBMFYSA-N	0	0	453.348	4.474	1	5		JIBFRN
NC(=O)c1cc2nc(NCc3ccccc3Cl)n(C[C@H]3CCCCC[C@H]3O)c2c([N+](=O)[O-])c1	ZINC000049110770	563202253	/nfs/dbraw/zinc/20/22/53/563202253.db2.gz	YYFQARLZPMIZTA-FOIQADDNSA-N	0	0	471.945	4.250	1	5		JIBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCOc2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049112847	563202568	/nfs/dbraw/zinc/20/25/68/563202568.db2.gz	ITJUOAWJGNAQEG-QHCPKHFHSA-N	0	0	466.490	4.015	1	5		JIBFRN
Cc1cc(Cn2cnc3c2C[C@H](CO)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1[N+](=O)[O-]	ZINC000013446961	562964292	/nfs/dbraw/zinc/96/42/92/562964292.db2.gz	QLBDWGIESLMQEQ-XMMPIXPASA-N	0	0	496.567	4.226	1	5		JIBFRN
NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(NCc2ccccn2)c([N+](=O)[O-])c1	ZINC000013878894	563004103	/nfs/dbraw/zinc/00/41/03/563004103.db2.gz	UDOXRFYLEIYVNO-XMMPIXPASA-N	0	0	483.528	4.031	3	5		JIBFRN
COC[C@@H]1C[C@@H](COC)[C@H]2N[C@@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000027551028	563045977	/nfs/dbraw/zinc/04/59/77/563045977.db2.gz	KZUFDOMTNKRDOD-IFRHOVDESA-N	0	0	494.551	4.315	1	5		JIBFRN
O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCC([NH+]4CCCCC4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000040862459	563150319	/nfs/dbraw/zinc/15/03/19/563150319.db2.gz	PQWOTXFUZNCHGT-UHFFFAOYSA-N	0	0	494.523	4.191	1	5		JIBFRN
CC[S@](=O)c1ccc(Nc2ncnc(N3CCC(c4nc(C(C)C)no4)CC3)c2[N+](=O)[O-])cc1	ZINC000040874085	563151898	/nfs/dbraw/zinc/15/18/98/563151898.db2.gz	LRRVBSWONIPJOF-UUWRZZSWSA-N	0	0	485.570	4.146	1	5		JIBFRN
Cc1cc2nc(C)[nH]c(=O)c2cc1CN(C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1	ZINC000013746458	562988109	/nfs/dbraw/zinc/98/81/09/562988109.db2.gz	HKMFQHRHZOYJCD-UHFFFAOYSA-N	0	0	489.507	4.154	1	5		JIBFRN
O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)N(CCCCO)c3ccnn3-c3ccccc3)cc2)c1	ZINC000013864532	563004008	/nfs/dbraw/zinc/00/40/08/563004008.db2.gz	VDHXMGDNYPADGQ-UHFFFAOYSA-N	0	0	492.557	4.415	1	5		JIBFRN
O=[N+]([O-])c1ccc2c(c1)C(c1cccc[n+]1N=C([O-])Nc1ccccc1)=CC(CF)(CF)O2	ZINC000026733153	563034218	/nfs/dbraw/zinc/03/42/18/563034218.db2.gz	CVHOUKFODHRRLD-UHFFFAOYSA-O	0	0	453.425	4.160	1	5		JIBFRN
CCOC(=O)C1=C(COCCc2ccncc2)NC(C)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000027711859	563049862	/nfs/dbraw/zinc/04/98/62/563049862.db2.gz	CKYYMTIQQDUUHD-SCXRQHMSSA-N	0	0	481.505	4.040	1	5		JIBFRN
CN(c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1OCc1ccccc1)S(C)(=O)=O	ZINC000029136113	563098224	/nfs/dbraw/zinc/09/82/24/563098224.db2.gz	QPZZTRLBLFHRDW-UHFFFAOYSA-N	0	0	489.937	4.475	1	5		JIBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H]([C@@](C)(COC(C)=O)OC(C)=O)O2	ZINC000040395757	563139396	/nfs/dbraw/zinc/13/93/96/563139396.db2.gz	LJVXZCQEZBZIOJ-UFHPHHKVSA-N	0	0	489.524	4.042	1	5		JIBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049781478	563203572	/nfs/dbraw/zinc/20/35/72/563203572.db2.gz	ROJXAKIYKFGECC-JOCHJYFZSA-N	0	0	470.909	4.442	1	5		JIBFRN
Cc1c(Cl)cccc1N1C(=O)[C@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@@H]1c1cccs1	ZINC000002462735	194161503	/nfs/dbraw/zinc/16/15/03/194161503.db2.gz	SEOVFPNGIRFJCB-RBUKOAKNSA-N	0	0	467.890	4.371	3	5	aggregator	JIBFRN
Nc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1[N+](=O)[O-]	ZINC000013538381	562972944	/nfs/dbraw/zinc/97/29/44/562972944.db2.gz	SWTZOAIMNPAZIO-UHFFFAOYSA-N	0	0	485.504	4.267	1	5		JIBFRN
Cc1ncc([N+](=O)[O-])n1CCNC(=O)N1CCC(c2cc(-c3ccc(Cl)cc3Cl)n[nH]2)CC1	ZINC000013864319	563003896	/nfs/dbraw/zinc/00/38/96/563003896.db2.gz	HISHPKCGBGQDHI-UHFFFAOYSA-N	0	0	492.367	4.386	1	5		JIBFRN
COc1cccc2c1[nH]c1c2c(OC)cnc1CCn1ccc2c3ccccc3n3c2-c1cc(=O)c3=O	ZINC000014655537	563006190	/nfs/dbraw/zinc/00/61/90/563006190.db2.gz	RXCDWRJHTVZARX-UHFFFAOYSA-N	0	0	490.519	4.446	1	5		JIBFRN
CO[C@H]1[C@@H](O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	ZINC000014714904	563006270	/nfs/dbraw/zinc/00/62/70/563006270.db2.gz	OSJFVOAURBIGTC-SFDUFSHASA-N	0	0	453.498	4.127	1	5		JIBFRN
NC(=O)C[C@@H](NC(=O)c1ccc(Br)cc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1	ZINC000015936236	563012117	/nfs/dbraw/zinc/01/21/17/563012117.db2.gz	FXRKYFTVXLDVBC-LJQANCHMSA-N	0	0	489.370	4.448	3	5		JIBFRN
COc1ccccc1/C(Br)=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1	ZINC000026644209	563031635	/nfs/dbraw/zinc/03/16/35/563031635.db2.gz	OQIUTYABZMBBME-FMQUCBEESA-N	0	0	488.338	4.109	1	5	in-vitro	JIBFRN
O=C(NC(c1ccccc1)c1ccccc1)[C@H]1CCCN1C(=S)NNc1ccccc1[N+](=O)[O-]	ZINC000027769478	563051711	/nfs/dbraw/zinc/05/17/11/563051711.db2.gz	RDLJFYDPHNQKHM-JOCHJYFZSA-N	0	0	475.574	4.166	1	5		JIBFRN
Cc1ccccc1-c1cc(C(=O)NCC2CC2)nn1C[C@@H]1CC(c2cccc([N+](=O)[O-])c2)=NO1	ZINC000036387809	563129314	/nfs/dbraw/zinc/12/93/14/563129314.db2.gz	XLEFBSFCTOUSRL-FQEVSTJZSA-N	0	0	459.506	4.100	3	5		JIBFRN
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(-c4nc5ccc([N+](=O)[O-])cc5s4)cn1c32	ZINC000043011919	563164214	/nfs/dbraw/zinc/16/42/14/563164214.db2.gz	FFVYZGDHPFNTCQ-ZDUSSCGKSA-N	0	0	495.536	4.031	1	5		JIBFRN
NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1	ZINC000013878837	563004056	/nfs/dbraw/zinc/00/40/56/563004056.db2.gz	KHMNCBCKCFATAN-QFIPXVFZSA-N	0	0	498.942	4.317	3	5		JIBFRN
CCOC(=O)C1=C(C)NC(=S)N(C(=O)c2ccc(OC)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000026578075	563030997	/nfs/dbraw/zinc/03/09/97/563030997.db2.gz	IDBHHAZJRAVAIA-AZZGVMCLSA-N	0	0	455.492	4.352	1	5		JIBFRN
O=c1[nH]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccc([N+](=O)[O-])cc1)[C@@H]2c1ccccc1	ZINC000040424263	563142731	/nfs/dbraw/zinc/14/27/31/563142731.db2.gz	CHPCAIBZNWKXLF-IBGZPJMESA-N	0	0	478.468	4.061	1	5		JIBFRN
NS(=O)(=O)c1cc([N+](=O)[O-])c(N(CC2CCCCC2)CC2CCCCC2)c([N+](=O)[O-])c1	ZINC000058576032	563207640	/nfs/dbraw/zinc/20/76/40/563207640.db2.gz	YEOUISMCFMPIGL-UHFFFAOYSA-N	0	0	454.549	4.117	1	5		JIBFRN
O=C1C[C@H](c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1	ZINC000013521554	562971031	/nfs/dbraw/zinc/97/10/31/562971031.db2.gz	PHQUSKHDKPDYRN-PTUXOGIPSA-N	0	0	482.334	4.452	1	5		JIBFRN
O=[N+]([O-])c1cccc(-c2ccc(S(=O)(=O)N(CCCO)c3ccnn3-c3ccccc3)cc2)c1	ZINC000013864531	563004037	/nfs/dbraw/zinc/00/40/37/563004037.db2.gz	OWBVFVPKTLCULA-UHFFFAOYSA-N	0	0	478.530	4.025	1	5		JIBFRN
NC(=O)C[C@@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCc2ccccc2F)c([N+](=O)[O-])c1	ZINC000013878836	563004054	/nfs/dbraw/zinc/00/40/54/563004054.db2.gz	KHMNCBCKCFATAN-JOCHJYFZSA-N	0	0	498.942	4.317	3	5		JIBFRN
NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(NCCc2ccc(Cl)cc2)c([N+](=O)[O-])c1	ZINC000013878901	563004132	/nfs/dbraw/zinc/00/41/32/563004132.db2.gz	BQZUFIHXKCQHOK-NRFANRHFSA-N	0	0	466.925	4.249	3	5		JIBFRN
O=C(CCc1cccnc1)N1CCC(NC(=O)[C@H](c2ccc([N+](=O)[O-])cc2)C2CCCCC2)CC1	ZINC000028818772	563080213	/nfs/dbraw/zinc/08/02/13/563080213.db2.gz	UJRTUUXAXARWOT-SANMLTNESA-N	0	0	478.593	4.394	1	5		JIBFRN
O=c1[nH]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000040430529	563143667	/nfs/dbraw/zinc/14/36/67/563143667.db2.gz	APXVSVMGXYYIML-LJQANCHMSA-N	0	0	478.468	4.061	1	5		JIBFRN
COc1cc(OCC(C)C)c2c(c1)n(C)c1cc(N3CCN(c4ccccn4)CC3)c(N)cc1c2=O	ZINC000040952159	563159838	/nfs/dbraw/zinc/15/98/38/563159838.db2.gz	SVCKNHDKHYLVFL-UHFFFAOYSA-N	0	0	487.604	4.039	1	5		JIBFRN
O=[N+]([O-])c1cccc(-c2ccc(OC[C@@H](CCc3ccncc3)N3CCCS3(=O)=O)cc2)c1	ZINC000013587492	562977196	/nfs/dbraw/zinc/97/71/96/562977196.db2.gz	ZNAXHHPPQQZYEU-HSZRJFAPSA-N	0	0	467.547	4.073	1	5		JIBFRN
O=C([C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(c2ccc(F)cc2)=NN1c1ccccc1)N1CCOC1=O	ZINC000013813439	562995944	/nfs/dbraw/zinc/99/59/44/562995944.db2.gz	DDTHVNSLIVKWSB-FYYLOGMGSA-N	0	0	474.448	4.089	3	5	aggregator	JIBFRN
Cc1nnc2n1-c1sc(I)cc1C(c1cc([N+](=O)[O-])ccc1Cl)=NC2	ZINC000013821145	562997641	/nfs/dbraw/zinc/99/76/41/562997641.db2.gz	GSVGVEUTPNRRDW-UHFFFAOYSA-N	0	0	485.694	4.154	1	5		JIBFRN
O=C1NC(=O)c2c1c1c3ccc(C(F)(F)F)cc3[nH]c1c1c2c2cccc3c2n1C[C@H](CO)C3	ZINC000014945606	563006668	/nfs/dbraw/zinc/00/66/68/563006668.db2.gz	MNRDIPITARDCSE-SNVBAGLBSA-N	0	0	463.415	4.496	1	5		JIBFRN
O=C(NCCCCNc1ccc([N+](=O)[O-])c2nonc21)C(=O)c1c2ccccc2[nH]c1-c1ccccc1	ZINC000014977733	563010750	/nfs/dbraw/zinc/01/07/50/563010750.db2.gz	UJSIXNOCRAHRHR-UHFFFAOYSA-N	0	0	498.499	4.471	1	5		JIBFRN
Cc1ccc([C@]2(O)CC(c3ccc([N+](=O)[O-])o3)=NN2C(=O)COc2ccc(Cl)cc2)cc1	ZINC000017198264	563013720	/nfs/dbraw/zinc/01/37/20/563013720.db2.gz	XRMVGCUDTXEHCY-JOCHJYFZSA-N	0	0	455.854	4.010	1	5		JIBFRN
O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc([N+](=O)[O-])cc1	ZINC000026648058	563031953	/nfs/dbraw/zinc/03/19/53/563031953.db2.gz	VIBSVCIXZPIZJS-VHEBQXMUSA-N	0	0	458.312	4.101	1	5		JIBFRN
CCOC(=O)C1=C(Cn2ccnc2)NC(C)=C(C(=O)OC(C)C)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000027723818	563050335	/nfs/dbraw/zinc/05/03/35/563050335.db2.gz	MGJVYCJPLILCKO-VSRNGQBXSA-N	0	0	454.483	4.061	1	5		JIBFRN
C[C@@](O)(COC(=O)c1ccc([N+](=O)[O-])cc1)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1	ZINC000034801516	563115422	/nfs/dbraw/zinc/11/54/22/563115422.db2.gz	ROTNRZMHONHOIC-GOSISDBHSA-N	0	0	453.329	4.068	1	5		JIBFRN
Cc1ccc(N(C(=O)c2ccc([N+](=O)[O-])cc2)C(=S)OCCN2C(=O)c3ccccc3C2=O)cc1	ZINC000040835459	563148942	/nfs/dbraw/zinc/14/89/42/563148942.db2.gz	DJZSRAZSYSMAMZ-UHFFFAOYSA-N	0	0	489.509	4.148	1	5		JIBFRN
O=C1NC(=O)c2c1c1c3ccc(Br)cc3[nH]c1c1c2c2cccc3c2n1C[C@H](CO)C3	ZINC000014945604	563006694	/nfs/dbraw/zinc/00/66/94/563006694.db2.gz	WJKMSWAGLOGXLK-SNVBAGLBSA-N	0	0	474.314	4.240	1	5		JIBFRN
CC(=O)OCC(COC(C)=O)(COC(C)=O)NCc1ccc2ccc3cccc4ccc1c2c34	ZINC000026472804	563028023	/nfs/dbraw/zinc/02/80/23/563028023.db2.gz	BPKYWDRHNJIDMA-UHFFFAOYSA-N	0	0	461.514	4.102	1	5		JIBFRN
CN(C)c1ccc(C(=O)OC[C@@](C)(O)c2cc3cc([N+](=O)[O-])c(C(F)(F)F)cc3[nH]2)cc1	ZINC000034801520	563115533	/nfs/dbraw/zinc/11/55/33/563115533.db2.gz	UEUMFTIEBCMRIS-HXUWFJFHSA-N	0	0	451.401	4.225	1	5		JIBFRN
O=c1[nH]c(=O)c2c([nH]1)Nc1c(c(-c3ccccc3)nn1-c1ccccc1)[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000040430531	563143661	/nfs/dbraw/zinc/14/36/61/563143661.db2.gz	APXVSVMGXYYIML-IBGZPJMESA-N	0	0	478.468	4.061	1	5		JIBFRN
COc1ccc(-c2c(Cl)sc(=O)n2-c2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]	ZINC000045299399	563185263	/nfs/dbraw/zinc/18/52/63/563185263.db2.gz	KWBZSMZLIUBVQS-UHFFFAOYSA-N	0	0	452.872	4.162	1	5		JIBFRN
COc1cc2c(cc1OC)c1c(cc(OC)c(OC)c1OC)c1c2C[N+]2([O-])CCC[C@H]2[C@H]1O	ZINC000014649164	717110914	/nfs/dbraw/zinc/11/09/14/717110914.db2.gz	JYCZYCGDUQUXGC-CNTXJNPSSA-N	0	0	455.507	4.060	1	5		JIBFRN
Cc1c(Cl)cccc1N1C(=O)[C@@H](N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)[C@H]1c1cccs1	ZINC000002462741	194161528	/nfs/dbraw/zinc/16/15/28/194161528.db2.gz	SEOVFPNGIRFJCB-MOPGFXCFSA-N	0	0	467.890	4.371	3	5	aggregator	JIBFRN
Cc1ccc([C@@]2(O)CC(c3ccc([N+](=O)[O-])o3)=NN2C(=O)COc2ccccc2Cl)cc1	ZINC000005807963	562934881	/nfs/dbraw/zinc/93/48/81/562934881.db2.gz	QZRSETPEVKTSNM-QFIPXVFZSA-N	0	0	455.854	4.010	1	5		JIBFRN
CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832633	562999913	/nfs/dbraw/zinc/99/99/13/562999913.db2.gz	DEYPAOCOYLNSFR-UHFFFAOYSA-N	0	0	496.531	4.180	1	5		JIBFRN
CCC(CC)Nc1ccc([C@@H](CC(N)=O)NC(=O)Cc2ccc(Br)cc2)cc1[N+](=O)[O-]	ZINC000013878942	563004189	/nfs/dbraw/zinc/00/41/89/563004189.db2.gz	CYOKRZDLGMGUDT-LJQANCHMSA-N	0	0	491.386	4.233	3	5		JIBFRN
NC(=O)C[C@H](NC(=O)Cc1ccc(Cl)cc1)c1ccc(NCCOc2ccccc2)c([N+](=O)[O-])c1	ZINC000015937542	563012492	/nfs/dbraw/zinc/01/24/92/563012492.db2.gz	AEHYAILICRDZLQ-QFIPXVFZSA-N	0	0	496.951	4.015	3	5		JIBFRN
COC[C@@H]1C[C@H](COC)[C@@H]2N[C@H]1n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4=O	ZINC000027551036	563045966	/nfs/dbraw/zinc/04/59/66/563045966.db2.gz	KZUFDOMTNKRDOD-QLRUOVDTSA-N	0	0	494.551	4.315	1	5		JIBFRN
CC(C)CN(CCOC(=O)c1cccc([N+](=O)[O-])c1)C(=O)c1ccc(C(=O)C(F)(F)F)cc1	ZINC000028880333	563084758	/nfs/dbraw/zinc/08/47/58/563084758.db2.gz	JODMXIJDFMCVGN-UHFFFAOYSA-N	0	0	466.412	4.295	1	5		JIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)c([N+](=O)[O-])c3)cc1)C2	ZINC000045287177	563184217	/nfs/dbraw/zinc/18/42/17/563184217.db2.gz	BCOQGPKKYHPDSR-HNNXBMFYSA-N	0	0	480.355	4.243	1	5		JIBFRN
O=C(CSc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1)Nc1ccc([N+](=O)[O-])cc1	ZINC000045354726	563192220	/nfs/dbraw/zinc/19/22/20/563192220.db2.gz	HJJUJIHAMWVUAB-UHFFFAOYSA-N	0	0	465.318	4.307	1	5		JIBFRN
CCOC(=O)C1=C(C(F)(F)F)NC(C(F)(F)F)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1	ZINC000049089534	563201958	/nfs/dbraw/zinc/20/19/58/563201958.db2.gz	ZOHZOFMNVRWBHI-UHFFFAOYSA-N	0	0	482.333	4.041	1	5		JIBFRN
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049781477	563203604	/nfs/dbraw/zinc/20/36/04/563203604.db2.gz	ROJXAKIYKFGECC-QFIPXVFZSA-N	0	0	470.909	4.442	1	5		JIBFRN