smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1cc(-c2c(C)onc2-c2cc(OC)c(OC)c(OC)c2)cc([N+](=O)[O-])c1	ZINC000012474378	562982223	/nfs/dbraw/zinc/98/22/23/562982223.db2.gz	KUSCRNRCDUWRGS-UHFFFAOYSA-N	0	0	428.397	4.038	3	5		IIBFRN
Cc1ccc2c(cccc2OCCN2CCN(Cc3ccc(Cl)c([N+](=O)[O-])c3)CC2)n1	ZINC000013643848	562998684	/nfs/dbraw/zinc/99/86/84/562998684.db2.gz	UNVYWLOYBPSPIR-UHFFFAOYSA-N	0	0	440.931	4.301	1	5		IIBFRN
CCN1c2ncc(COc3cccc([N+](=O)[O-])c3)cc2C(=O)N(C)c2ccc(Cl)nc21	ZINC000013780567	563006493	/nfs/dbraw/zinc/00/64/93/563006493.db2.gz	RAEHLIVJXCOVLZ-UHFFFAOYSA-N	0	0	439.859	4.365	1	5		IIBFRN
CCCCNc1ccc([C@@H](CC(N)=O)NC(=O)Cc2cccc3ccccc32)cc1[N+](=O)[O-]	ZINC000013878876	563013705	/nfs/dbraw/zinc/01/37/05/563013705.db2.gz	IHMPLDKDJLFCJL-JOCHJYFZSA-N	0	0	448.523	4.235	3	5		IIBFRN
COc1cc(C(C)=O)ccc1Oc1cc(NN2CCCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000015936808	563018979	/nfs/dbraw/zinc/01/89/79/563018979.db2.gz	BUQCHJBSAUVDBB-UHFFFAOYSA-N	0	0	430.417	4.319	3	5		IIBFRN
Cc1c(NC(=O)[C@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@@H]23)cccc1[N+](=O)[O-]	ZINC000020104876	563023610	/nfs/dbraw/zinc/02/36/10/563023610.db2.gz	WXEBTGQNONALKL-GOTSBHOMSA-N	0	0	427.460	4.379	1	5		IIBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C(=O)[C@H](OC(C)=O)C(C)(C)O2	ZINC000026834699	563037303	/nfs/dbraw/zinc/03/73/03/563037303.db2.gz	ACRBNYGEMBDJFD-VWLOTQADSA-N	0	0	445.471	4.139	1	5		IIBFRN
Cc1cccc(NCc2nc(SCC(=O)Nc3cc([N+](=O)[O-])ccc3Cl)n[nH]2)c1	ZINC000028571449	563059269	/nfs/dbraw/zinc/05/92/69/563059269.db2.gz	KJLPGZUJHBHLBZ-UHFFFAOYSA-N	0	0	432.893	4.018	1	5		IIBFRN
C[C@@H]1n2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)[C@H](C)S1(=O)=O)C(=O)NC4=O	ZINC000028762723	563063895	/nfs/dbraw/zinc/06/38/95/563063895.db2.gz	KEBJMSSIYOGESY-TXEJJXNPSA-N	0	0	443.484	4.251	1	5		IIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccccc3OC(F)(F)F)cc1)C2	ZINC000045286020	563128301	/nfs/dbraw/zinc/12/83/01/563128301.db2.gz	CHUDDRAZPAJVQG-HNNXBMFYSA-N	0	0	435.358	4.335	1	5		IIBFRN
O=C(NCCc1c[nH]c2ccccc12)c1cccn2c(=O)c3cc4ccccc4cc3nc12	ZINC000002957461	562931214	/nfs/dbraw/zinc/93/12/14/562931214.db2.gz	MEAJDCQREQYNNH-UHFFFAOYSA-N	0	0	432.483	4.455	1	5		IIBFRN
O=C1C[C@@H](c2cccc(Cl)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1	ZINC000013521540	562991374	/nfs/dbraw/zinc/99/13/74/562991374.db2.gz	AKDGPEOCWXIAPX-WWNPGLIZSA-N	0	0	437.883	4.343	1	5		IIBFRN
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)SC(=N)N2	ZINC000017222129	563021743	/nfs/dbraw/zinc/02/17/43/563021743.db2.gz	OLAJRZGJYUWZEJ-MRXNPFEDSA-N	0	0	427.873	4.224	1	5		IIBFRN
Cc1cc(CCCCCOc2c(Br)cc(C3=NCCO3)cc2[N+](=O)[O-])on1	ZINC000027522345	563042851	/nfs/dbraw/zinc/04/28/51/563042851.db2.gz	SECYZSOKRMZPBW-UHFFFAOYSA-N	0	0	438.278	4.222	1	5		IIBFRN
CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)C(C)(C)[N@+](C)([O-])[C@@H]1c1ccccc1	ZINC000253854753	717168834	/nfs/dbraw/zinc/16/88/34/717168834.db2.gz	SIBBRESKFMTZJN-FQRUVTKNSA-N	0	0	433.549	4.030	1	5		IIBFRN
O=C1CCC(=O)N1[C@@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000013587485	562995647	/nfs/dbraw/zinc/99/56/47/562995647.db2.gz	JANZXFNVGRNHEL-QFIPXVFZSA-N	0	0	445.475	4.186	1	5		IIBFRN
CCCCNc1ccc([C@H](CC(N)=O)NC(=O)Cc2cccc3ccccc32)cc1[N+](=O)[O-]	ZINC000013878877	563013688	/nfs/dbraw/zinc/01/36/88/563013688.db2.gz	IHMPLDKDJLFCJL-QFIPXVFZSA-N	0	0	448.523	4.235	3	5		IIBFRN
CCOC(=O)C1=C(C)NC(=S)N(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1Cl	ZINC000026577385	563033803	/nfs/dbraw/zinc/03/38/03/563033803.db2.gz	UUWBLIXLGUCSAG-FQZGENGWSA-N	0	0	427.866	4.313	1	5		IIBFRN
Cc1onc(C(=O)N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]	ZINC000073279634	563171730	/nfs/dbraw/zinc/17/17/30/563171730.db2.gz	FLWANPJRCIPXMM-OAQYLSRUSA-N	0	0	440.887	4.092	1	5		IIBFRN
CS(=O)(=O)NCCCNc1c2c3ccccc3nc-2oc2ccc(Br)cc21	ZINC000095575377	563185635	/nfs/dbraw/zinc/18/56/35/563185635.db2.gz	XQAMWMNXUNFFGF-UHFFFAOYSA-N	0	0	448.342	4.200	1	5		IIBFRN
O=C(Cn1c(=O)oc2ccc(C(=O)c3ccccc3Cl)cc21)c1ccc([N+](=O)[O-])cc1	ZINC000001645299	562923611	/nfs/dbraw/zinc/92/36/11/562923611.db2.gz	BEXZXBQWGVYTEL-UHFFFAOYSA-N	0	0	436.807	4.270	1	5		IIBFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN[C@@H](c3ccccc3)C2)cc1	ZINC000031905900	563083847	/nfs/dbraw/zinc/08/38/47/563083847.db2.gz	WUABNKVQCNQNHX-HXUWFJFHSA-N	0	0	436.493	4.143	1	5		IIBFRN
O=C(NCc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC000040896503	563110456	/nfs/dbraw/zinc/11/04/56/563110456.db2.gz	REHDQKDPIDCDEN-UHFFFAOYSA-N	0	0	436.295	4.070	1	5		IIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCOc1ccc(-c3ccc(C(F)(F)F)cc3)cc1)C2	ZINC000072122918	563164013	/nfs/dbraw/zinc/16/40/13/563164013.db2.gz	KXRPXNFKLZYNKS-SFHVURJKSA-N	0	0	449.385	4.334	1	5		IIBFRN
Cn1cc(-c2cnc3ccc4ccc(CC(=O)NCc5ccccc5)cc4c(=O)c3c2)cn1	ZINC000095582970	563188102	/nfs/dbraw/zinc/18/81/02/563188102.db2.gz	DAOPPXODFZKNTO-UHFFFAOYSA-N	0	0	434.499	4.008	1	5		IIBFRN
CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc([N+](=O)[O-])c5)cc43)cn2)CC1	ZINC000096274088	563197079	/nfs/dbraw/zinc/19/70/79/563197079.db2.gz	IHXGKMUEVBBWBZ-UHFFFAOYSA-N	0	0	446.467	4.032	1	5		IIBFRN
COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000000716124	562919062	/nfs/dbraw/zinc/91/90/62/562919062.db2.gz	PZVCZPUFYVNKBM-DEOSSOPVSA-N	0	0	448.475	4.409	3	5		IIBFRN
COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3[C@H]2c2cccc([N+](=O)[O-])c2)cc1	ZINC000000716123	562919064	/nfs/dbraw/zinc/91/90/64/562919064.db2.gz	PZVCZPUFYVNKBM-XMMPIXPASA-N	0	0	448.475	4.409	3	5		IIBFRN
NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1	ZINC000001550218	562922831	/nfs/dbraw/zinc/92/28/31/562922831.db2.gz	IDFDGLCIRPBHPZ-UHFFFAOYSA-N	0	0	430.420	4.027	1	5	investigational	IIBFRN
CCO[C@H](c1cc(OC)cc([N+](=O)[O-])c1OC)[C@H](C)[C@H](OC)[C@@H](C)/C=C/CC(=O)OC	ZINC000008019131	562948834	/nfs/dbraw/zinc/94/88/34/562948834.db2.gz	ODXWPZBXBHPTPI-COIVBBLUSA-N	0	0	439.505	4.096	1	5		IIBFRN
Cc1nc(C(=O)NCc2ccccc2)sc1[C@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1	ZINC000013478258	562989177	/nfs/dbraw/zinc/98/91/77/562989177.db2.gz	RKROUCRPAWJQCZ-QFIPXVFZSA-N	0	0	436.493	4.330	3	5		IIBFRN
COc1cc(Cn2cnc3c2ncnc3SCc2ccc([N+](=O)[O-])cc2)cc(OC)c1	ZINC000013584435	562994983	/nfs/dbraw/zinc/99/49/83/562994983.db2.gz	PZGYBMWGBIVRCR-UHFFFAOYSA-N	0	0	437.481	4.092	1	5		IIBFRN
CCO[C@H](c1cc(OC)cc([N+](=O)[O-])c1OC)[C@@H](C)[C@@H](OC)[C@@H](C)/C=C/CC(=O)OC	ZINC000013783001	563006982	/nfs/dbraw/zinc/00/69/82/563006982.db2.gz	ODXWPZBXBHPTPI-AJEBCSHUSA-N	0	0	439.505	4.096	1	5		IIBFRN
COc1ccc(C(C)=O)c(Oc2cc(NN3CCCCC3)c([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000015936254	563018726	/nfs/dbraw/zinc/01/87/26/563018726.db2.gz	OHAAMRBSPMNHTD-UHFFFAOYSA-N	0	0	430.417	4.319	3	5		IIBFRN
CCOC(=O)N1COCc2c1ccc1cc3ccc4c(c3nc12)COCN4C(=O)OCC	ZINC000028090170	563050302	/nfs/dbraw/zinc/05/03/02/563050302.db2.gz	SMUVMOSYBRZRQF-UHFFFAOYSA-N	0	0	437.452	4.289	1	5		IIBFRN
CC(C)(C)OC(=O)N1CCN(c2ccc([C@@H]3CC(c4ccc([N+](=O)[O-])o4)=NO3)cc2)CC1	ZINC000028961921	563070841	/nfs/dbraw/zinc/07/08/41/563070841.db2.gz	VPVYRYSJZWQOKS-IBGZPJMESA-N	0	0	442.472	4.111	1	5		IIBFRN
C[C@H](O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(-c2ccc(C(F)(F)F)nc2)cc1	ZINC000072122832	563163989	/nfs/dbraw/zinc/16/39/89/563163989.db2.gz	GCQULPFKBAHEAF-LRDDRELGSA-N	0	0	434.374	4.411	1	5		IIBFRN
Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c1	ZINC000095570126	563184218	/nfs/dbraw/zinc/18/42/18/563184218.db2.gz	BENAHSCGIDYNRC-UHFFFAOYSA-N	0	0	439.463	4.144	1	5		IIBFRN
CCOC(=O)c1cc2ccc(Cl)cc2n1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000003654317	562937362	/nfs/dbraw/zinc/93/73/62/562937362.db2.gz	TYEIRILSGRRVJG-UHFFFAOYSA-N	0	0	443.264	4.270	1	5		IIBFRN
C[C@](O)(COc1ccc(F)c(Cl)c1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000013580995	562994583	/nfs/dbraw/zinc/99/45/83/562994583.db2.gz	WBDAUKZUUOFCQT-INIZCTEOSA-N	0	0	436.745	4.175	1	5		IIBFRN
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)SC(=N)N2	ZINC000017222123	563021752	/nfs/dbraw/zinc/02/17/52/563021752.db2.gz	DMGXLKKZVBSGHX-MRXNPFEDSA-N	0	0	427.873	4.224	1	5		IIBFRN
CC(C)c1ccc2nc3ccc(C(=O)NCCCCCCc4cncnc4)cn3c(=O)c2c1	ZINC000027524918	563043187	/nfs/dbraw/zinc/04/31/87/563043187.db2.gz	XMGWUMLCQPDZIO-UHFFFAOYSA-N	0	0	443.551	4.294	1	5		IIBFRN
O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1[N+](=O)[O-]	ZINC000028948900	563069327	/nfs/dbraw/zinc/06/93/27/563069327.db2.gz	JRZYSSVZZSDOHZ-UHFFFAOYSA-N	0	0	435.823	4.297	1	5		IIBFRN
CN1c2ccc(Cl)cc2C(=O)N[C@H](Cc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C1=O	ZINC000040564820	563104771	/nfs/dbraw/zinc/10/47/71/563104771.db2.gz	FXMKDQVQQXWJFU-HXUWFJFHSA-N	0	0	435.867	4.233	1	5		IIBFRN
O=C1c2ccccc2[C@@](O)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000066103586	563158556	/nfs/dbraw/zinc/15/85/56/563158556.db2.gz	WRDIZCBMKTVCSR-NRFANRHFSA-N	0	0	439.265	4.207	1	5		IIBFRN
O=[N+]([O-])c1cccc([C@H](c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)c1	ZINC000073196137	563169937	/nfs/dbraw/zinc/16/99/37/563169937.db2.gz	ZLFKMBNDKLPUSU-LJQANCHMSA-N	0	0	432.226	4.360	1	5		IIBFRN
O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc([N+](=O)[O-])c1	ZINC000013608802	562997604	/nfs/dbraw/zinc/99/76/04/562997604.db2.gz	UDKZGAJICQNPNZ-OWOJBTEDSA-N	0	0	449.338	4.010	1	5		IIBFRN
O=C(CC[C@@H]1N=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2NC1=O)OCc1ccccc1	ZINC000013860463	563012545	/nfs/dbraw/zinc/01/25/45/563012545.db2.gz	PTRYBRYZCRKBRP-QFIPXVFZSA-N	0	0	443.459	4.277	1	5		IIBFRN
Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NC3CCCCC3)c([N+](=O)[O-])c2)c1	ZINC000013878852	563013608	/nfs/dbraw/zinc/01/36/08/563013608.db2.gz	PWXDLOAJQAKQJM-NRFANRHFSA-N	0	0	438.528	4.303	3	5		IIBFRN
COC(=O)C(C)(C)CCCOc1cccc(OCCCC(C)(C)C(=O)OC)c1[N+](=O)[O-]	ZINC000025978802	563027883	/nfs/dbraw/zinc/02/78/83/563027883.db2.gz	VCJWRFBAJLQKIW-UHFFFAOYSA-N	0	0	439.505	4.311	1	5		IIBFRN
O=[N+]([O-])c1ccc(S(=O)(=O)n2ccc([C@H](O)c3ccc(Cl)cc3Cl)c2)cc1	ZINC000029554820	563082122	/nfs/dbraw/zinc/08/21/22/563082122.db2.gz	ZIYVQGDEYNGNMF-KRWDZBQOSA-N	0	0	427.265	4.022	1	5		IIBFRN
CC(C)c1ccc2nc3ccc(C(=O)N(C)CCCCc4cccnc4)cn3c(=O)c2c1	ZINC000029564257	563082462	/nfs/dbraw/zinc/08/24/62/563082462.db2.gz	YEMLTIATOQFOCO-UHFFFAOYSA-N	0	0	428.536	4.461	1	5		IIBFRN
COc1cc(-c2ccc3c(c2)Nc2ccc(CC(=O)N(C)C)cc2NC3=O)ccc1[N+](=O)[O-]	ZINC000034072671	563085435	/nfs/dbraw/zinc/08/54/35/563085435.db2.gz	FDMSWGUJFDPKLS-UHFFFAOYSA-N	0	0	446.463	4.210	1	5	in-vitro	IIBFRN
C[C@@]12C[C@@H]1[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)(C)C[C@H]1[C@H]2CC[C@@]1(C)O	ZINC000039107605	563098797	/nfs/dbraw/zinc/09/87/97/563098797.db2.gz	MWHWKBGSBYCHGS-FMRFCHHCSA-N	0	0	432.473	4.262	1	5		IIBFRN
CC[C@H](C)CCC[C@H](O)[C@H](C(=O)OC)c1cccc2nc3c(cccc3C(=O)OC)nc21	ZINC000040424401	563102979	/nfs/dbraw/zinc/10/29/79/563102979.db2.gz	BNLCCYULJSGXCA-ONGXBYRLSA-N	0	0	438.524	4.404	1	5		IIBFRN
O=C(NC(=S)Nc1nc(Cl)cc(Cl)n1)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	ZINC000040863609	563108486	/nfs/dbraw/zinc/10/84/86/563108486.db2.gz	HGZUYHXMZAQXGS-UHFFFAOYSA-N	0	0	438.252	4.078	1	5		IIBFRN
COC(=O)c1cccc2nc3c(cccc3[C@@H](C(=O)OC)[C@@H](O)CCCCC(C)C)nc21	ZINC000040954699	563114482	/nfs/dbraw/zinc/11/44/82/563114482.db2.gz	KWXXXQCBEMOCFC-LEWJYISDSA-N	0	0	438.524	4.404	1	5		IIBFRN
COC(=O)c1cccc2nc3c(cccc3[C@H](C(=O)OC)[C@@H](O)CCCCC(C)C)nc21	ZINC000040954703	563114493	/nfs/dbraw/zinc/11/44/93/563114493.db2.gz	KWXXXQCBEMOCFC-SFTDATJTSA-N	0	0	438.524	4.404	1	5		IIBFRN
O=C(CN1C(=O)SC(=Cc2sc(Cl)nc2Cl)C1=O)c1ccc([N+](=O)[O-])cc1	ZINC000028650513	563061193	/nfs/dbraw/zinc/06/11/93/563061193.db2.gz	FRKYBHLPKWMNCI-WZUFQYTHSA-N	0	0	444.277	4.277	1	5		IIBFRN
CCOC(=O)c1cc(-c2ccccc2C)n(C[C@H]2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1	ZINC000036387275	563094619	/nfs/dbraw/zinc/09/46/19/563094619.db2.gz	WMBQTIHGBIRCLN-GOSISDBHSA-N	0	0	434.452	4.137	3	5		IIBFRN
COc1cc([N+](=O)[O-])ccc1NC(=O)NCCCNc1ccnc2cc(Cl)ccc21	ZINC000040897001	563110554	/nfs/dbraw/zinc/11/05/54/563110554.db2.gz	RDEFCMFVCFFIFR-UHFFFAOYSA-N	0	0	429.864	4.429	1	5		IIBFRN
Cc1c(C(=O)NCc2cccc([N+](=O)[O-])c2)sc(=O)n1Cc1ccc(C(C)C)cc1	ZINC000061907276	563148742	/nfs/dbraw/zinc/14/87/42/563148742.db2.gz	NCHQFTZWBSABCV-UHFFFAOYSA-N	0	0	425.510	4.228	3	5		IIBFRN
CS(=O)(=O)n1ccc(CN(Cc2ccc([N+](=O)[O-])s2)Cc2ccc(Cl)cc2)c1	ZINC000084687513	563175786	/nfs/dbraw/zinc/17/57/86/563175786.db2.gz	KJJMLFRSBAIDNP-UHFFFAOYSA-N	0	0	439.946	4.121	1	5		IIBFRN
Cc1cccc(N2CCN(C(=O)c3cccn4c(=O)c5cc(Cl)ccc5nc34)C[C@@H]2C)c1	ZINC000002957417	132259399	/nfs/dbraw/zinc/25/93/99/132259399.db2.gz	DHUIBTGHORZTNQ-KRWDZBQOSA-N	0	0	446.938	4.160	1	5		IIBFRN
CCc1ccccc1[C@@H]1CCN(Cc2cccnc2)[C@H](c2ccc(O)c(N)c2)[C@H]1[N+](=O)[O-]	ZINC000040602082	563105553	/nfs/dbraw/zinc/10/55/53/563105553.db2.gz	RYKOVRBTUXDMJS-GPUOULLFSA-N	0	0	432.524	4.308	1	5		IIBFRN
O=c1c(C=C(c2nn[nH]n2)c2ccc([N+](=O)[O-])cc2)coc2c(Cl)cc(Cl)cc12	ZINC000040975558	563115328	/nfs/dbraw/zinc/11/53/28/563115328.db2.gz	ITFNXFGVTDLVHN-ACAGNQJTSA-N	0	0	430.207	4.110	1	5		IIBFRN
COc1ccc2c(c1)oc1ccc(CN3CCN(c4ccccc4OC)CC3)cc1c2=O	ZINC000096927927	563198292	/nfs/dbraw/zinc/19/82/92/563198292.db2.gz	TYGHMVYMNAHTMO-UHFFFAOYSA-N	0	0	430.504	4.286	1	5		IIBFRN
O=c1c2ccccc2c(=O)c2c1c1[nH]c3ccccc3c1c1c(=O)c3ccccc3c(=O)c12	ZINC000001618987	562923192	/nfs/dbraw/zinc/92/31/92/562923192.db2.gz	NMBXERAVHQBISR-UHFFFAOYSA-N	0	0	427.415	4.250	1	5		IIBFRN
CC(C)(C)c1ccc(C(C)(C)C)c(N2C(=O)[C@H]3ON=C(c4ccc([N+](=O)[O-])cc4)C3=C2O)c1	ZINC000006040194	562946024	/nfs/dbraw/zinc/94/60/24/562946024.db2.gz	FHGZDMHXJUYMNN-CTNGQTDRSA-N	0	0	449.507	4.482	1	5		IIBFRN
O=[N+]([O-])c1cc([N+](=O)[O-])c(Oc2cccnc2Br)cc1NN1CCCCC1	ZINC000015936820	563018981	/nfs/dbraw/zinc/01/89/81/563018981.db2.gz	OYHHPSNSOUTUJB-UHFFFAOYSA-N	0	0	438.238	4.266	3	5		IIBFRN
CC/C=C/OCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4	ZINC000026985653	563038605	/nfs/dbraw/zinc/03/86/05/563038605.db2.gz	INCMOFCJTGRLPD-AATRIKPKSA-N	0	0	434.448	4.347	1	5		IIBFRN
O=C(NCc1ccc(Cl)cc1Cl)C1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1	ZINC000040893969	563110276	/nfs/dbraw/zinc/11/02/76/563110276.db2.gz	SMJMCBYEFCCALE-UHFFFAOYSA-N	0	0	436.295	4.070	1	5		IIBFRN
C[C@@H](O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(-c2ccc(C(F)(F)F)nc2)cc1	ZINC000072122833	563163994	/nfs/dbraw/zinc/16/39/94/563163994.db2.gz	GCQULPFKBAHEAF-WBMJQRKESA-N	0	0	434.374	4.411	1	5		IIBFRN
O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c2c1cccc2[N+](=O)[O-]	ZINC000013472878	562988165	/nfs/dbraw/zinc/98/81/65/562988165.db2.gz	KKMLEORKTRLLFG-UHFFFAOYSA-N	0	0	434.283	4.371	1	5		IIBFRN
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(C)cc2)cc1[N+](=O)[O-]	ZINC000013560028	562994113	/nfs/dbraw/zinc/99/41/13/562994113.db2.gz	ZBECYNAGSBELRL-UHFFFAOYSA-N	0	0	436.490	4.239	1	5		IIBFRN
Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(NC3CCCCC3)c([N+](=O)[O-])c2)c1	ZINC000013878853	563013674	/nfs/dbraw/zinc/01/36/74/563013674.db2.gz	PWXDLOAJQAKQJM-OAQYLSRUSA-N	0	0	438.528	4.303	3	5		IIBFRN
COc1ccc2c(c1NC(=S)NC(=O)c1ccc([N+](=O)[O-])cc1)C(C)(C)COC2(C)C	ZINC000025971560	563027783	/nfs/dbraw/zinc/02/77/83/563027783.db2.gz	NBAABNIQTXXNFE-UHFFFAOYSA-N	0	0	443.525	4.273	1	5		IIBFRN
CCOC(=O)N1C(C(F)(F)F)=NC(C)=C(C(=O)OC(C)C)[C@@H]1c1ccccc1[N+](=O)[O-]	ZINC000026493385	563032507	/nfs/dbraw/zinc/03/25/07/563032507.db2.gz	VVNNIDBFXIMJFS-HNNXBMFYSA-N	0	0	443.378	4.294	1	5		IIBFRN
CC(C)(C)OC(=O)N1CCN(c2ccc([C@H]3CC(c4ccc([N+](=O)[O-])o4)=NO3)cc2)CC1	ZINC000028961927	563070803	/nfs/dbraw/zinc/07/08/03/563070803.db2.gz	VPVYRYSJZWQOKS-LJQANCHMSA-N	0	0	442.472	4.111	1	5		IIBFRN
CN1c2ccc(Cl)cc2C(=O)N[C@@H](Cc2ccc(-c3cccc([N+](=O)[O-])c3)cc2)C1=O	ZINC000040564822	563104770	/nfs/dbraw/zinc/10/47/70/563104770.db2.gz	FXMKDQVQQXWJFU-FQEVSTJZSA-N	0	0	435.867	4.233	1	5		IIBFRN
NS(=O)(=O)c1cc2nc(-c3cccc(Br)c3)n3c2c(c1)oc1ccccc13	ZINC000095586944	563189395	/nfs/dbraw/zinc/18/93/95/563189395.db2.gz	VGUDWLGXAPASIG-UHFFFAOYSA-N	0	0	442.294	4.311	1	5		IIBFRN
O=C1CCC(=O)N1[C@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000013587486	562995644	/nfs/dbraw/zinc/99/56/44/562995644.db2.gz	JANZXFNVGRNHEL-JOCHJYFZSA-N	0	0	445.475	4.186	1	5		IIBFRN
CCOC(=O)N1C(C(F)(F)F)=NC(C)=C(C(=O)OC(C)C)[C@H]1c1ccccc1[N+](=O)[O-]	ZINC000026493389	563032505	/nfs/dbraw/zinc/03/25/05/563032505.db2.gz	VVNNIDBFXIMJFS-OAHLLOKOSA-N	0	0	443.378	4.294	1	5		IIBFRN
O=[N+]([O-])c1cccc(-c2cc(-c3ccncc3)nc(N3CCN(c4ccccc4)CC3)n2)c1	ZINC000028465171	563055292	/nfs/dbraw/zinc/05/52/92/563055292.db2.gz	ANNBWDQDNTVSBG-UHFFFAOYSA-N	0	0	438.491	4.440	1	5		IIBFRN
Cc1onc(C(=O)N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-]	ZINC000073279632	563171763	/nfs/dbraw/zinc/17/17/63/563171763.db2.gz	FLWANPJRCIPXMM-NRFANRHFSA-N	0	0	440.887	4.092	1	5		IIBFRN
O=C(NCc1ccccc1)c1cc(-c2c(O)cc(O)cc2Oc2ccc([N+](=O)[O-])cc2)on1	ZINC000096939880	563200095	/nfs/dbraw/zinc/20/00/95/563200095.db2.gz	JGKZBJZGHAGOHF-UHFFFAOYSA-N	0	0	447.403	4.383	1	5		IIBFRN
COc1ccc2c(c3cc(OC)c(OC)cc3c3c2[C@H](O)[C@@H]2CCC[N+]2([O-])C3)c1OC	ZINC000049071457	717130136	/nfs/dbraw/zinc/13/01/36/717130136.db2.gz	MSEYHQHYVWQFRE-ACYOWCCNSA-N	0	0	425.481	4.051	1	5		IIBFRN
COc1ccc2c(c3cc(OC)c(OC)cc3c3c2[C@H](O)[C@@H]2CCC[N@@+]2([O-])C3)c1OC	ZINC000257486694	717178492	/nfs/dbraw/zinc/17/84/92/717178492.db2.gz	MSEYHQHYVWQFRE-FIMBPPNMSA-N	0	0	425.481	4.051	1	5		IIBFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)c1nc(-c2cnc3ccc(Cl)cn32)cs1	ZINC000028642528	563060513	/nfs/dbraw/zinc/06/05/13/563060513.db2.gz	WRDUSFKPZVPYTB-UHFFFAOYSA-N	0	0	434.886	4.161	1	5		IIBFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN[C@H](c3cccs3)C2)cc1	ZINC000031905902	563083868	/nfs/dbraw/zinc/08/38/68/563083868.db2.gz	KHPZHCZOSJDZJM-SFHVURJKSA-N	0	0	442.522	4.204	1	5		IIBFRN
CC1=C(C(=O)OCC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC(C)C)=C(C)N1	ZINC000049088385	563138043	/nfs/dbraw/zinc/13/80/43/563138043.db2.gz	XCXGABCFOYXYPS-UHFFFAOYSA-N	0	0	430.501	4.228	1	5		IIBFRN
Cc1nc(C(=O)NCc2ccccc2)sc1[C@@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1	ZINC000013478256	562989160	/nfs/dbraw/zinc/98/91/60/562989160.db2.gz	RKROUCRPAWJQCZ-JOCHJYFZSA-N	0	0	436.493	4.330	3	5		IIBFRN
C[N+]1(CCO[P@](=O)([O-])OCCCCC=C2C3CC4CC(C3)CC2C4)CCOCC1	ZINC000027868796	563047657	/nfs/dbraw/zinc/04/76/57/563047657.db2.gz	VCIRXWLKWRPGMG-UHFFFAOYSA-O	0	0	428.530	4.150	1	5		IIBFRN
C[C@](O)(CSc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000028086881	563050201	/nfs/dbraw/zinc/05/02/01/563050201.db2.gz	HBWZEPFGORKQPV-INIZCTEOSA-N	0	0	445.375	4.004	1	5		IIBFRN
C[C@H]1n2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)[C@H](C)S1(=O)=O)C(=O)NC4=O	ZINC000028762725	563063888	/nfs/dbraw/zinc/06/38/88/563063888.db2.gz	KEBJMSSIYOGESY-RYUDHWBXSA-N	0	0	443.484	4.251	1	5		IIBFRN
CCOC(=O)c1cc2cc(Cl)ccc2n1S(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000040763965	563106492	/nfs/dbraw/zinc/10/64/92/563106492.db2.gz	FEWXVSNZEBUYBJ-UHFFFAOYSA-N	0	0	443.264	4.270	1	5		IIBFRN
C[C@@H](NC(=O)c1cccc2[nH]c(-c3ccc([N+](=O)[O-])o3)nc21)[C@H](O)c1ccc(Cl)cc1	ZINC000071315848	563161859	/nfs/dbraw/zinc/16/18/59/563161859.db2.gz	LPSCVCPFKCAOHO-WYRIXSBYSA-N	0	0	440.843	4.236	1	5		IIBFRN
O=[N+]([O-])c1ccc([C@H](c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)cc1	ZINC000073196139	563169904	/nfs/dbraw/zinc/16/99/04/563169904.db2.gz	JVHQYPMCINMMEJ-LJQANCHMSA-N	0	0	432.226	4.360	1	5		IIBFRN
CCCN(C(=O)c1csc(-c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)n1)c1ccccc1	ZINC000084690397	563176463	/nfs/dbraw/zinc/17/64/63/563176463.db2.gz	ZBADBMWRFHNYLK-UHFFFAOYSA-N	0	0	445.522	4.179	1	5		IIBFRN
C[C@@H](c1ccccc1)N1CCN(C(=S)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000095576767	563186076	/nfs/dbraw/zinc/18/60/76/563186076.db2.gz	UEWFLTHFUANTRV-AWEZNQCLSA-N	0	0	432.527	4.259	1	5		IIBFRN
Cc1cc(NC(=O)NC(=O)c2ccccc2[N+](=O)[O-])ccc1Oc1ncc(Cl)cn1	ZINC000001617770	562923163	/nfs/dbraw/zinc/92/31/63/562923163.db2.gz	SRCYRSNCOKJWQQ-UHFFFAOYSA-N	0	0	427.804	4.101	1	5		IIBFRN
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)SC(=N)N2	ZINC000005852580	562945271	/nfs/dbraw/zinc/94/52/71/562945271.db2.gz	OLAJRZGJYUWZEJ-INIZCTEOSA-N	0	0	427.873	4.224	1	5		IIBFRN
Cc1nc(C(=O)NC2CCCCC2)sc1[C@@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1	ZINC000013478218	562989046	/nfs/dbraw/zinc/98/90/46/562989046.db2.gz	GEDNOIZSFNHONI-OAQYLSRUSA-N	0	0	428.514	4.462	3	5		IIBFRN
Cc1c(NC(=O)[C@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@H]23)cccc1[N+](=O)[O-]	ZINC000020104872	563023631	/nfs/dbraw/zinc/02/36/31/563023631.db2.gz	WXEBTGQNONALKL-XZOQPEGZSA-N	0	0	427.460	4.379	1	5		IIBFRN
CC[C@H](C)CCC[C@@H](O)[C@H](C(=O)OC)c1cccc2nc3c(cccc3C(=O)OC)nc21	ZINC000040424403	563102949	/nfs/dbraw/zinc/10/29/49/563102949.db2.gz	BNLCCYULJSGXCA-IWMITWMQSA-N	0	0	438.524	4.404	1	5		IIBFRN
CCc1c(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)nc1CN1CCCc2ccccc21	ZINC000072177699	563166103	/nfs/dbraw/zinc/16/61/03/563166103.db2.gz	HEPBXXNGHGJFPF-UHFFFAOYSA-N	0	0	436.537	4.486	1	5		IIBFRN
COc1cc(CNC(=O)c2ccc(-c3ccc(C)cc3[N+](=O)[O-])o2)cc(OC)c1OC	ZINC000084723056	563178029	/nfs/dbraw/zinc/17/80/29/563178029.db2.gz	GCLHWMMVABGRHR-UHFFFAOYSA-N	0	0	426.425	4.119	1	5		IIBFRN
Cc1cccc(N2CCN(C(=O)c3cccn4c(=O)c5cc(Cl)ccc5nc34)C[C@H]2C)c1	ZINC000002957415	132259360	/nfs/dbraw/zinc/25/93/60/132259360.db2.gz	DHUIBTGHORZTNQ-QGZVFWFLSA-N	0	0	446.938	4.160	1	5		IIBFRN
CCCCC/C=C\CCC(=O)N[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)CC(C)C	ZINC000026749792	563036524	/nfs/dbraw/zinc/03/65/24/563036524.db2.gz	PNDFEJQLAHUEBI-DUQGCJEPSA-O	0	0	435.566	4.274	1	5		IIBFRN
C[N+]1(CCO[P@](=O)([O-])Oc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CCOCC1	ZINC000027862656	563047465	/nfs/dbraw/zinc/04/74/65/563047465.db2.gz	OYDPZKHBLQHBOC-UHFFFAOYSA-O	0	0	436.509	4.127	1	5		IIBFRN
O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCOCC[N+]1([O-])CCCCC1	ZINC000040420939	563102261	/nfs/dbraw/zinc/10/22/61/563102261.db2.gz	CZDBXPJIKXTOBI-UHFFFAOYSA-N	0	0	440.500	4.039	1	5		IIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3cccc(OC(F)(F)F)c3)c1)C2	ZINC000045260849	563127756	/nfs/dbraw/zinc/12/77/56/563127756.db2.gz	HXOIXDBXQQKNJD-KRWDZBQOSA-N	0	0	435.358	4.335	1	5		IIBFRN
CC(C)(C)N(Cc1ccccc1C(F)(F)F)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1	ZINC000066252186	563160029	/nfs/dbraw/zinc/16/00/29/563160029.db2.gz	RXKZMCAJNPTKTJ-UHFFFAOYSA-N	0	0	428.363	4.191	1	5		IIBFRN
CC(C)(C)N(Cc1cccc(C(F)(F)F)c1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1	ZINC000066252185	563160120	/nfs/dbraw/zinc/16/01/20/563160120.db2.gz	FURGQJOZEIGZAD-UHFFFAOYSA-N	0	0	428.363	4.191	1	5		IIBFRN
COC[C@H](C)Oc1cc(/C=C/c2cccc([N+](=O)[O-])c2)cc(C(=O)Nc2ccn(C)n2)c1	ZINC000095596474	563191537	/nfs/dbraw/zinc/19/15/37/563191537.db2.gz	FFEVPPCSFASWEH-WAVCKPEOSA-N	0	0	436.468	4.165	1	5		IIBFRN
COc1cc2c(cc1O)[C@@H]1C[C@H](C[C@H]3CCCC[N+]31[O-])OC(=O)CCc1ccc(O)c-2c1	ZINC000238789552	717163765	/nfs/dbraw/zinc/16/37/65/717163765.db2.gz	JEBRWFRBSIROFF-DEXDIIPSSA-N	0	0	439.508	4.333	1	5		IIBFRN
NC(=O)C[C@@H](NC(=O)c1ccccc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1	ZINC000015937492	563019297	/nfs/dbraw/zinc/01/92/97/563019297.db2.gz	CRZZTLGWKFRALH-OAQYLSRUSA-N	0	0	438.528	4.466	3	5		IIBFRN
Cc1c(NC(=O)[C@@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@@H]23)cccc1[N+](=O)[O-]	ZINC000020104878	563023627	/nfs/dbraw/zinc/02/36/27/563023627.db2.gz	WXEBTGQNONALKL-PKTZIBPZSA-N	0	0	427.460	4.379	1	5		IIBFRN
O=C1C[C@H](c2cccc(Cl)c2)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1	ZINC000026497890	563032623	/nfs/dbraw/zinc/03/26/23/563032623.db2.gz	AKDGPEOCWXIAPX-MZYLBHOOSA-N	0	0	437.883	4.343	1	5		IIBFRN
CCOC(=O)c1cc(-c2ccccc2C)n(C[C@@H]2CC(c3cccc([N+](=O)[O-])c3)=NO2)n1	ZINC000036387274	563094625	/nfs/dbraw/zinc/09/46/25/563094625.db2.gz	WMBQTIHGBIRCLN-SFHVURJKSA-N	0	0	434.452	4.137	3	5		IIBFRN
C[C@@]12C[C@H]1[C@@H](OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(C)(C)C[C@H]1[C@H]2CC[C@@]1(C)O	ZINC000040938227	563113100	/nfs/dbraw/zinc/11/31/00/563113100.db2.gz	MWHWKBGSBYCHGS-TWVDJZNCSA-N	0	0	432.473	4.262	1	5		IIBFRN
COC(=O)c1cccc2nc3c(cccc3[C@@H](C(=O)OC)[C@H](O)CCCCC(C)C)nc21	ZINC000040954701	563114472	/nfs/dbraw/zinc/11/44/72/563114472.db2.gz	KWXXXQCBEMOCFC-NHCUHLMSSA-N	0	0	438.524	4.404	1	5		IIBFRN
COc1ccc(O[C@H](C)CNC(=O)c2cc([N+](=O)[O-])ccc2-c2ccc(OC)cc2)cc1	ZINC000045228726	563125718	/nfs/dbraw/zinc/12/57/18/563125718.db2.gz	RNMYSHQNDWPDAY-MRXNPFEDSA-N	0	0	436.464	4.476	1	5		IIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)s1)C2	ZINC000045317003	563130000	/nfs/dbraw/zinc/13/00/00/563130000.db2.gz	LKZIFOKEJUDMKR-ZDUSSCGKSA-N	0	0	441.387	4.396	1	5		IIBFRN
CCOC(=O)c1cn(CP(=O)(OC(C)C)OC(C)C)c2ccc([N+](=O)[O-])cc2c1=O	ZINC000084687228	563175657	/nfs/dbraw/zinc/17/56/57/563175657.db2.gz	JQHHQHCVCSMNRK-UHFFFAOYSA-N	0	0	440.389	4.087	1	5		IIBFRN
O=[N+]([O-])c1ccc(SC(=S)N2CCN(C/C=C/c3ccccc3)CC2)c([N+](=O)[O-])c1	ZINC000095579571	563187097	/nfs/dbraw/zinc/18/70/97/563187097.db2.gz	AOQZKMXSRQOYCY-QPJJXVBHSA-N	0	0	444.538	4.211	1	5		IIBFRN
O=C(CCOc1cccnc1)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1	ZINC000096258314	563196574	/nfs/dbraw/zinc/19/65/74/563196574.db2.gz	BFWQUXMAEQESNE-UHFFFAOYSA-N	0	0	449.470	4.285	1	5		IIBFRN
CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)C(C)(C)[N+](C)([O-])[C@@H]1c1ccccc1	ZINC000026254722	717114171	/nfs/dbraw/zinc/11/41/71/717114171.db2.gz	SIBBRESKFMTZJN-TUHVGIAZSA-N	0	0	433.549	4.030	1	5		IIBFRN
CCO[C@H](c1cc(OC)cc([N+](=O)[O-])c1OC)[C@@H](C)[C@H](OC)[C@@H](C)/C=C/CC(=O)OC	ZINC000008019110	562948861	/nfs/dbraw/zinc/94/88/61/562948861.db2.gz	ODXWPZBXBHPTPI-KNLGJPHDSA-N	0	0	439.505	4.096	1	5		IIBFRN
Cc1nc(C(=O)NC2CCCCC2)sc1[C@]1(C)CC(c2cccc([N+](=O)[O-])c2)=NO1	ZINC000013478220	562989033	/nfs/dbraw/zinc/98/90/33/562989033.db2.gz	GEDNOIZSFNHONI-NRFANRHFSA-N	0	0	428.514	4.462	3	5		IIBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H]([C@]1(C)COC(=O)O1)O2	ZINC000040395632	563100815	/nfs/dbraw/zinc/10/08/15/563100815.db2.gz	BKZJCNIVAZPUQH-NLFFAJNJSA-N	0	0	431.444	4.083	1	5		IIBFRN
CN1c2ccc(Cl)cc2C(=O)N[C@H](Cc2ccc(-c3ccccc3[N+](=O)[O-])cc2)C1=O	ZINC000040564193	563104703	/nfs/dbraw/zinc/10/47/03/563104703.db2.gz	KLUDPYKIPAWNTH-LJQANCHMSA-N	0	0	435.867	4.233	1	5		IIBFRN
CN1c2ccc(Cl)cc2C(=O)N[C@@H](Cc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)C1=O	ZINC000040565310	563104765	/nfs/dbraw/zinc/10/47/65/563104765.db2.gz	YXHWHDPDUUONMR-FQEVSTJZSA-N	0	0	435.867	4.233	1	5		IIBFRN
O=C1c2ccccc2[C@](O)(c2ccc(Br)cc2)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000066103588	563158549	/nfs/dbraw/zinc/15/85/49/563158549.db2.gz	WRDIZCBMKTVCSR-OAQYLSRUSA-N	0	0	439.265	4.207	1	5		IIBFRN
C[C@H](c1ccccc1)N1CCN(C(=S)Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000095576768	563186029	/nfs/dbraw/zinc/18/60/29/563186029.db2.gz	UEWFLTHFUANTRV-CQSZACIVSA-N	0	0	432.527	4.259	1	5		IIBFRN
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H]1c3c(ccc4c(C)cc(=O)oc43)OC[C@@H]1CO2	ZINC000095589645	563189697	/nfs/dbraw/zinc/18/96/97/563189697.db2.gz	WOUUJPFYHRCKME-SPLOXXLWSA-N	0	0	445.431	4.037	1	5		IIBFRN
COc1ccc2c(c1)oc1c(CN3CCN(c4ccccc4OC)CC3)cccc1c2=O	ZINC000096927924	563198246	/nfs/dbraw/zinc/19/82/46/563198246.db2.gz	SKACYVHOKYLXGO-UHFFFAOYSA-N	0	0	430.504	4.286	1	5		IIBFRN
COc1ccc2c(c3cc(OC)c(OC)cc3c3c2[C@H](O)[C@@H]2CCC[N@+]2([O-])C3)c1OC	ZINC000255236851	717171699	/nfs/dbraw/zinc/17/16/99/717171699.db2.gz	MSEYHQHYVWQFRE-YRSQORNKSA-N	0	0	425.481	4.051	1	5		IIBFRN
CCc1ccc(NC(=O)NC(=O)c2ccccc2[N+](=O)[O-])cc1Oc1ncc(Cl)cn1	ZINC000001617771	562923212	/nfs/dbraw/zinc/92/32/12/562923212.db2.gz	FWQBQIPETMKPHV-UHFFFAOYSA-N	0	0	441.831	4.355	1	5		IIBFRN
O=c1c(/C=C/c2c(O)ccc3ccccc32)nnc2sc(-c3cccc([N+](=O)[O-])c3)nn21	ZINC000006018779	562945859	/nfs/dbraw/zinc/94/58/59/562945859.db2.gz	URELOGFXMSCVTQ-MDZDMXLPSA-N	0	0	443.444	4.150	1	5		IIBFRN
CCCN(CCC)c1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc(C)c2)cc1[N+](=O)[O-]	ZINC000013560022	562994064	/nfs/dbraw/zinc/99/40/64/562994064.db2.gz	GSOFJSSBWMLOLV-UHFFFAOYSA-N	0	0	436.490	4.239	1	5		IIBFRN
O=C1OCCN1[C@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000013587495	562995725	/nfs/dbraw/zinc/99/57/25/562995725.db2.gz	DSGSKYFQLYDNTD-JOCHJYFZSA-N	0	0	433.464	4.489	1	5		IIBFRN
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3Cl)c([N+](=O)[O-])c2)CC1	ZINC000013814852	563009177	/nfs/dbraw/zinc/00/91/77/563009177.db2.gz	MGBNIQZDOXDPDU-VQHVLOKHSA-N	0	0	445.928	4.103	1	5		IIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccccc1-c1ccccc1OC(F)(F)F)C2	ZINC000045261066	563127814	/nfs/dbraw/zinc/12/78/14/563127814.db2.gz	XIUVIMJTNWSBHU-AWEZNQCLSA-N	0	0	435.358	4.335	1	5		IIBFRN
CC(=O)c1ccc(C=CC(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cn1	ZINC000049045268	563136598	/nfs/dbraw/zinc/13/65/98/563136598.db2.gz	ZZJVLEKIFZKGHP-QDEBKDIKSA-N	0	0	443.419	4.098	1	5		IIBFRN
Cc1cc(N2CCOCC2)nc2ccc(NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12	ZINC000003649715	132267121	/nfs/dbraw/zinc/26/71/21/132267121.db2.gz	BXDKBZHOVVZUMU-UHFFFAOYSA-N	0	0	426.860	4.194	1	5		IIBFRN
Cc1c(NC(=O)[C@@H]2c3ccccc3C(=O)N3CCc4ccccc4[C@H]23)cccc1[N+](=O)[O-]	ZINC000020104874	563023616	/nfs/dbraw/zinc/02/36/16/563023616.db2.gz	WXEBTGQNONALKL-DHIUTWEWSA-N	0	0	427.460	4.379	1	5		IIBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H](OC(C)=O)C(C)(C)O2	ZINC000026834305	563037298	/nfs/dbraw/zinc/03/72/98/563037298.db2.gz	HASGNUDNTDDOTK-QFIPXVFZSA-N	0	0	431.488	4.499	1	5		IIBFRN
CN1c2ccc(Cl)cc2C(=O)N[C@@H](Cc2ccc(-c3ccccc3[N+](=O)[O-])cc2)C1=O	ZINC000040564196	563104712	/nfs/dbraw/zinc/10/47/12/563104712.db2.gz	KLUDPYKIPAWNTH-IBGZPJMESA-N	0	0	435.867	4.233	1	5		IIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCCCc1ccc(-c3ccc(C(F)(F)F)cn3)cc1)C2	ZINC000072142638	563164762	/nfs/dbraw/zinc/16/47/62/563164762.db2.gz	WPKQVRJCTQJRFF-KRWDZBQOSA-N	0	0	448.401	4.283	1	5		IIBFRN
CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)C(C)(C)[N@@+](C)([O-])[C@@H]1c1ccccc1	ZINC000253854756	717168523	/nfs/dbraw/zinc/16/85/23/717168523.db2.gz	SIBBRESKFMTZJN-IBVKSMDESA-N	0	0	433.549	4.030	1	5		IIBFRN
COc1ccc(-c2c(N)n(-c3cc(OC)cc(OC)c3)c(=O)c3cc([N+](=O)[O-])ccc32)cc1	ZINC000001653324	562923924	/nfs/dbraw/zinc/92/39/24/562923924.db2.gz	JRUNGKHANWHDCH-UHFFFAOYSA-N	0	0	447.447	4.174	1	5		IIBFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN[C@H](c3ccccc3)C2)cc1	ZINC000005579439	562944254	/nfs/dbraw/zinc/94/42/54/562944254.db2.gz	WUABNKVQCNQNHX-FQEVSTJZSA-N	0	0	436.493	4.143	1	5		IIBFRN
CS(=O)(=O)c1ccc(-n2nc(COc3cccc([N+](=O)[O-])c3)cc2-c2ccccc2)cc1	ZINC000013585675	562995083	/nfs/dbraw/zinc/99/50/83/562995083.db2.gz	JTASBVPEDOWYBH-UHFFFAOYSA-N	0	0	449.488	4.430	1	5		IIBFRN
CCCCCCN(CCCCCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-]	ZINC000013648900	562998787	/nfs/dbraw/zinc/99/87/87/562998787.db2.gz	POHDJOFSNGGERM-UHFFFAOYSA-N	0	0	430.527	4.117	1	5		IIBFRN
COC(=O)[C@@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2c1ccc(OC)c2OC	ZINC000026821791	563036908	/nfs/dbraw/zinc/03/69/08/563036908.db2.gz	WJKGYOIXXYWTDD-NRFANRHFSA-N	0	0	431.444	4.439	1	5		IIBFRN
COCCOc1cc2ncc3c(N)nc(-n4cnc(-c5ccccc5)c4)cc3c2cc1OC	ZINC000045260642	563127725	/nfs/dbraw/zinc/12/77/25/563127725.db2.gz	ALSVKOSANKRYAG-UHFFFAOYSA-N	0	0	441.491	4.252	1	5		IIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)cc1)C2	ZINC000045283315	563127908	/nfs/dbraw/zinc/12/79/08/563127908.db2.gz	OTJRQXNIDYSJLS-KRWDZBQOSA-N	0	0	435.358	4.335	1	5		IIBFRN
CC(C)(OC(=O)Nc1nc2[nH]cnc2c(OCc2ccccc2)n1)c1ccc([N+](=O)[O-])cc1	ZINC000073199096	563170159	/nfs/dbraw/zinc/17/01/59/563170159.db2.gz	BCSGNLHUJCZFFL-UHFFFAOYSA-N	0	0	448.439	4.324	1	5		IIBFRN
CCOC(=O)c1cn(CP(=O)(OC(C)C)OC(C)C)c2cc([N+](=O)[O-])ccc2c1=O	ZINC000084704993	563176720	/nfs/dbraw/zinc/17/67/20/563176720.db2.gz	BCJZWOVBNJYFJC-UHFFFAOYSA-N	0	0	440.389	4.087	1	5		IIBFRN
CS(=O)(=O)Oc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1	ZINC000087328085	563179999	/nfs/dbraw/zinc/17/99/99/563179999.db2.gz	UQIGJGCMAXJHLJ-UHFFFAOYSA-N	0	0	444.490	4.337	1	5		IIBFRN
COc1cc(O)c2c(=O)c3cc4c(c(O)c3oc2c1CCC(C)(C)O)OC(C)(C)C=C4	ZINC000014613746	291382554	/nfs/dbraw/zinc/38/25/54/291382554.db2.gz	UUSOJKOVJCTMOK-UHFFFAOYSA-N	0	0	426.465	4.254	1	5	biogenic,in-vitro	IIBFRN
O=c1oc2ccccc2c(Nc2ccc3c(c2)S(=O)(=O)c2ccccc2O3)c1[N+](=O)[O-]	ZINC000005597013	562944389	/nfs/dbraw/zinc/94/43/89/562944389.db2.gz	FHNGKTRIKMDAJO-UHFFFAOYSA-N	0	0	436.401	4.383	1	5		IIBFRN
O=C1OCCN1[C@@H](CCc1ccncc1)COc1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000013587494	562995742	/nfs/dbraw/zinc/99/57/42/562995742.db2.gz	DSGSKYFQLYDNTD-QFIPXVFZSA-N	0	0	433.464	4.489	1	5		IIBFRN
COc1ccc2c(c1)oc1cc(OC)ccc1c2=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000027523002	563042820	/nfs/dbraw/zinc/04/28/20/563042820.db2.gz	DUHBAKPFWBKOLT-UHFFFAOYSA-N	0	0	436.380	4.347	1	5		IIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3ccccc3OC(F)(F)F)c1)C2	ZINC000045283616	563127931	/nfs/dbraw/zinc/12/79/31/563127931.db2.gz	VNJXPCVPRDRZQO-HNNXBMFYSA-N	0	0	435.358	4.335	1	5		IIBFRN
COCCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc32)c(F)c1	ZINC000073158511	563169299	/nfs/dbraw/zinc/16/92/99/563169299.db2.gz	PNQLIJJPVOBSQU-UHFFFAOYSA-N	0	0	430.443	4.476	1	5		IIBFRN
Cc1cc(OCc2cnnn2-c2cccc([N+](=O)[O-])c2)c(C)c2c1CC[C@@H]1[C@H]2OC(=O)[C@H]1C	ZINC000095596356	563191556	/nfs/dbraw/zinc/19/15/56/563191556.db2.gz	OOQWNYKODSWVBQ-MHALITNNSA-N	0	0	448.479	4.168	1	5		IIBFRN
CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)C(C)(C)[N+](C)([O-])[C@H]1c1ccccc1	ZINC000102189701	717145498	/nfs/dbraw/zinc/14/54/98/717145498.db2.gz	SIBBRESKFMTZJN-DQUNLGLBSA-N	0	0	433.549	4.030	1	5		IIBFRN
CCOC(=O)C1=C(C)NC(=S)N(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1Cl	ZINC000026577384	563033867	/nfs/dbraw/zinc/03/38/67/563033867.db2.gz	UUWBLIXLGUCSAG-YEQVNJDRSA-N	0	0	427.866	4.313	1	5		IIBFRN
COC(=O)[C@H](c1ccc2c(c1)OCO2)c1c2ccccc2nc2c1ccc(OC)c2OC	ZINC000026821795	563036910	/nfs/dbraw/zinc/03/69/10/563036910.db2.gz	WJKGYOIXXYWTDD-OAQYLSRUSA-N	0	0	431.444	4.439	1	5		IIBFRN
O=[N+]([O-])c1ccc([C@@H](c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)cc1	ZINC000073196138	563169906	/nfs/dbraw/zinc/16/99/06/563169906.db2.gz	JVHQYPMCINMMEJ-IBGZPJMESA-N	0	0	432.226	4.360	1	5		IIBFRN
CCc1ccccc1Sc1ccc(/C=C/C(=O)N2CCN(C(C)=O)CC2)cc1[N+](=O)[O-]	ZINC000013814858	563009230	/nfs/dbraw/zinc/00/92/30/563009230.db2.gz	MDLWTUYIAFVKGK-PKNBQFBNSA-N	0	0	439.537	4.012	1	5		IIBFRN
COc1ccc(-c2ccc(C(=O)NCCCCc3cccnc3)cc2[N+](=O)[O-])cc1OC	ZINC000029482046	563081085	/nfs/dbraw/zinc/08/10/85/563081085.db2.gz	KERAUCXAQKBREZ-UHFFFAOYSA-N	0	0	435.480	4.427	1	5		IIBFRN
O=[N+]([O-])c1ccc(C2=NN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)CCCC2)cc1	ZINC000040567081	563104963	/nfs/dbraw/zinc/10/49/63/563104963.db2.gz	KGCQIOUZEREWDG-UHFFFAOYSA-N	0	0	443.403	4.072	1	5		IIBFRN
COC(=O)c1cccc2nc3c(cccc3[C@H](C(=O)OC)[C@H](O)CCCCC(C)C)nc21	ZINC000040954705	563114471	/nfs/dbraw/zinc/11/44/71/563114471.db2.gz	KWXXXQCBEMOCFC-RTWAWAEBSA-N	0	0	438.524	4.404	1	5		IIBFRN
O=C1CC[C@@H]2C[C@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc([N+](=O)[O-])ccc1NC3=NC1CCCCC1	ZINC000061958538	563151828	/nfs/dbraw/zinc/15/18/28/563151828.db2.gz	HVWGUVUPHIRFLY-NLMORAJGSA-N	0	0	437.544	4.132	3	5		IIBFRN
CN(C(=O)c1ccc(S(=O)(=O)c2cccc(Cl)c2)c([N+](=O)[O-])c1)C1CCCCC1	ZINC000003020353	562931661	/nfs/dbraw/zinc/93/16/61/562931661.db2.gz	YQBQRLSOGADWQO-UHFFFAOYSA-N	0	0	436.917	4.486	3	5		IIBFRN
CS(=O)(=O)Nc1ccc(-c2cnc3cccc(Nc4ncc([N+](=O)[O-])s4)c3c2)cc1	ZINC000028957607	563070545	/nfs/dbraw/zinc/07/05/45/563070545.db2.gz	VGZBYVJCYXZGHV-UHFFFAOYSA-N	0	0	441.494	4.382	1	5		IIBFRN
CC(C)c1ccc2nc3ccc(C(=O)NCCSCc4cccnc4)cn3c(=O)c2c1	ZINC000029561819	563082398	/nfs/dbraw/zinc/08/23/98/563082398.db2.gz	UIAMPVINIBQYAZ-UHFFFAOYSA-N	0	0	432.549	4.029	1	5		IIBFRN
COC[C@H](C)Oc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)cc(C(=O)Nc2ccn(C)n2)c1	ZINC000095594676	563191092	/nfs/dbraw/zinc/19/10/92/563191092.db2.gz	FLTYOOHTOGXMOU-APHBUQMISA-N	0	0	436.468	4.165	1	5		IIBFRN
COC[C@H](C)Oc1cc(/C=C/c2ccccc2[N+](=O)[O-])cc(C(=O)Nc2ccn(C)n2)c1	ZINC000095596842	563191679	/nfs/dbraw/zinc/19/16/79/563191679.db2.gz	KXQZMOPANWQHEO-FDMDGMSGSA-N	0	0	436.468	4.165	1	5		IIBFRN
CCO[C@H](c1cc(OC)cc([N+](=O)[O-])c1OC)[C@H](C)[C@@H](OC)[C@@H](C)/C=C/CC(=O)OC	ZINC000013783003	563006978	/nfs/dbraw/zinc/00/69/78/563006978.db2.gz	ODXWPZBXBHPTPI-RGPLGYAISA-N	0	0	439.505	4.096	1	5		IIBFRN
NC(=[NH2+])c1ccc2[nH]c(-c3cc(CCC(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1	ZINC000026379828	563031358	/nfs/dbraw/zinc/03/13/58/563031358.db2.gz	FHUITTGJROXOFT-UHFFFAOYSA-N	0	0	444.447	4.417	1	5		IIBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@@H](OC(C)=O)C(C)(C)O2	ZINC000026834308	563037241	/nfs/dbraw/zinc/03/72/41/563037241.db2.gz	HASGNUDNTDDOTK-JOCHJYFZSA-N	0	0	431.488	4.499	1	5		IIBFRN
COc1ccc(SC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1	ZINC000028089619	563050355	/nfs/dbraw/zinc/05/03/55/563050355.db2.gz	ZMLBRQBYJMFACT-KRWDZBQOSA-N	0	0	430.404	4.104	1	5		IIBFRN
O=[N+]([O-])c1ccc(S(=O)(=O)n2ccc([C@@H](O)c3ccc(Cl)cc3Cl)c2)cc1	ZINC000029554824	563082092	/nfs/dbraw/zinc/08/20/92/563082092.db2.gz	ZIYVQGDEYNGNMF-QGZVFWFLSA-N	0	0	427.265	4.022	1	5		IIBFRN
Cc1cc(C)n2nc(S[C@@H](C)c3nnc(SCc4ccc([N+](=O)[O-])cc4)o3)nc2n1	ZINC000040917575	563111601	/nfs/dbraw/zinc/11/16/01/563111601.db2.gz	QGSCKEOIZHVKFI-LBPRGKRZSA-N	0	0	443.514	4.178	1	5		IIBFRN
COc1ccc(O[C@@H](C)CNC(=O)c2cc([N+](=O)[O-])ccc2-c2ccc(OC)cc2)cc1	ZINC000045228723	563125705	/nfs/dbraw/zinc/12/57/05/563125705.db2.gz	RNMYSHQNDWPDAY-INIZCTEOSA-N	0	0	436.464	4.476	1	5		IIBFRN
COc1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000095574937	563185540	/nfs/dbraw/zinc/18/55/40/563185540.db2.gz	LGDOFYXYYXPILM-UHFFFAOYSA-N	0	0	436.380	4.016	1	5		IIBFRN
Cc1cc2ccn(C)c2c2c3c(c4c5ccccc5n(CCCCO)c4c12)C(=O)NC3=O	ZINC000013535073	562992372	/nfs/dbraw/zinc/99/23/72/562992372.db2.gz	IKFPYDPPSMGTIF-UHFFFAOYSA-N	0	0	425.488	4.404	1	5		IIBFRN
O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc([N+](=O)[O-])cc1	ZINC000013608804	562997636	/nfs/dbraw/zinc/99/76/36/562997636.db2.gz	DWDPBNBMFRTKEL-OWOJBTEDSA-N	0	0	449.338	4.010	1	5		IIBFRN
C[C@@](O)(CSc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000028086875	563050209	/nfs/dbraw/zinc/05/02/09/563050209.db2.gz	HBWZEPFGORKQPV-MRXNPFEDSA-N	0	0	445.375	4.004	1	5		IIBFRN
COc1ccc(C(=O)OC[C@@](C)(O)c2cc3cc([N+](=O)[O-])c(C(F)(F)F)cc3[nH]2)cc1	ZINC000034801518	563087432	/nfs/dbraw/zinc/08/74/32/563087432.db2.gz	VQCSZIZZMFKKSC-LJQANCHMSA-N	0	0	438.358	4.168	1	5		IIBFRN
Cc1cc(C)n2nc(S[C@H](C)c3nnc(SCc4ccc([N+](=O)[O-])cc4)o3)nc2n1	ZINC000040917577	563111551	/nfs/dbraw/zinc/11/15/51/563111551.db2.gz	QGSCKEOIZHVKFI-GFCCVEGCSA-N	0	0	443.514	4.178	1	5		IIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3cccc(OC(F)(F)F)c3)cc1)C2	ZINC000045256904	563127416	/nfs/dbraw/zinc/12/74/16/563127416.db2.gz	TZMREZHPKGFSAL-KRWDZBQOSA-N	0	0	435.358	4.335	1	5		IIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccccc1-c1ccc(OC(F)(F)F)cc1)C2	ZINC000045286278	563128354	/nfs/dbraw/zinc/12/83/54/563128354.db2.gz	RZPZCCGJVLLCBH-INIZCTEOSA-N	0	0	435.358	4.335	1	5		IIBFRN
O=C1CC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc([N+](=O)[O-])ccc1NC3=NC1CCCCC1	ZINC000061958539	563151862	/nfs/dbraw/zinc/15/18/62/563151862.db2.gz	HVWGUVUPHIRFLY-CYLLCJIISA-N	0	0	437.544	4.132	3	5		IIBFRN
O=[N+]([O-])c1cnc(N[C@H](CO)Cc2ccccc2)nc1Nc1ccc(Cl)c(Cl)c1	ZINC000064503553	563153884	/nfs/dbraw/zinc/15/38/84/563153884.db2.gz	HRBBCJQKUAHSIT-AWEZNQCLSA-N	0	0	434.283	4.451	1	5		IIBFRN
O=[N+]([O-])c1cccc([C@@H](c2ccc(O)cc2O)c2cc(Br)c(O)cc2O)c1	ZINC000073196136	563169920	/nfs/dbraw/zinc/16/99/20/563169920.db2.gz	ZLFKMBNDKLPUSU-IBGZPJMESA-N	0	0	432.226	4.360	1	5		IIBFRN
COc1ccc(Br)c(-c2nnc3sc(-c4ccc([N+](=O)[O-])cc4)nn32)c1	ZINC000073297071	563172167	/nfs/dbraw/zinc/17/21/67/563172167.db2.gz	UIOXLVCHGAJMQN-UHFFFAOYSA-N	0	0	432.259	4.199	1	5		IIBFRN
COc1cc(CNC(=O)c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)cc(OC)c1OC	ZINC000084705194	563176731	/nfs/dbraw/zinc/17/67/31/563176731.db2.gz	TURHVSRICKUBNE-UHFFFAOYSA-N	0	0	446.843	4.464	1	5		IIBFRN
Nc1ccccc1Nc1ccc2c(c1)ccc1ccc(OCCN3CCOCC3)cc1c2=O	ZINC000095578860	563186911	/nfs/dbraw/zinc/18/69/11/563186911.db2.gz	TZGYLMFRYGHMKT-UHFFFAOYSA-N	0	0	441.531	4.390	1	5		IIBFRN
CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)C(C)(C)[N@+](C)([O-])[C@H]1c1ccccc1	ZINC000253854759	717168828	/nfs/dbraw/zinc/16/88/28/717168828.db2.gz	SIBBRESKFMTZJN-RXFWQSSRSA-N	0	0	433.549	4.030	1	5		IIBFRN
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(C2=NN[C@@H](c3cccs3)C2)cc1	ZINC000005579441	562944204	/nfs/dbraw/zinc/94/42/04/562944204.db2.gz	KHPZHCZOSJDZJM-GOSISDBHSA-N	0	0	442.522	4.204	1	5		IIBFRN
NC(=O)C[C@H](NC(=O)c1ccccc1)c1ccc(NC2CCCCCCC2)c([N+](=O)[O-])c1	ZINC000015937493	563019295	/nfs/dbraw/zinc/01/92/95/563019295.db2.gz	CRZZTLGWKFRALH-NRFANRHFSA-N	0	0	438.528	4.466	3	5		IIBFRN
O=C(/C=C/c1ccc(F)cc1)NCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1	ZINC000035861381	563090196	/nfs/dbraw/zinc/09/01/96/563090196.db2.gz	IDYOWPNZJDBCJP-LFYBBSHMSA-N	0	0	432.411	4.318	1	5		IIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccccc1-c1cccc(OC(F)(F)F)c1)C2	ZINC000045256378	563127311	/nfs/dbraw/zinc/12/73/11/563127311.db2.gz	QJDGTMUGTYIJBJ-INIZCTEOSA-N	0	0	435.358	4.335	1	5		IIBFRN
Cc1nn(-c2ccccc2)c2nc3nc4sc5nc6ccccc6nc5n4c(=O)c3cc12	ZINC000049068290	563137586	/nfs/dbraw/zinc/13/75/86/563137586.db2.gz	MTMHATBQYWVTHH-UHFFFAOYSA-N	0	0	435.472	4.048	1	5		IIBFRN
O=C(/C=C/c1ccccc1[N+](=O)[O-])NCCCCC1CCN(C(=O)c2ccccc2)CC1	ZINC000071296545	563161822	/nfs/dbraw/zinc/16/18/22/563161822.db2.gz	NVBNCCVTUAUFON-BUHFOSPRSA-N	0	0	435.524	4.447	1	5		IIBFRN
CC(C)NC(=O)OCC1=C(COC(=O)NC(C)C)C(C)(C)[N@@+](C)([O-])[C@H]1c1ccccc1	ZINC000253854751	717168600	/nfs/dbraw/zinc/16/86/00/717168600.db2.gz	SIBBRESKFMTZJN-FNZWTVRRSA-N	0	0	433.549	4.030	1	5		IIBFRN
Cc1ccc(S(=O)(=O)c2c(N)c3nc4ccccc4n3c3nc4ccccc4nc32)cc1	ZINC000005833799	562944904	/nfs/dbraw/zinc/94/49/04/562944904.db2.gz	XVENTCJALKLFPV-UHFFFAOYSA-N	0	0	439.500	4.307	1	5		IIBFRN
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1[C@H](c1ccc([N+](=O)[O-])cc1)SC(=N)N2	ZINC000005852570	562945276	/nfs/dbraw/zinc/94/52/76/562945276.db2.gz	DMGXLKKZVBSGHX-INIZCTEOSA-N	0	0	427.873	4.224	1	5		IIBFRN
O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccccc1[N+](=O)[O-]	ZINC000013608799	562997600	/nfs/dbraw/zinc/99/76/00/562997600.db2.gz	TYHIPEJQVKIDKD-ONEGZZNKSA-N	0	0	449.338	4.010	1	5		IIBFRN
c1cc2c(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3ccc4ncccc4c3n2c1	ZINC000013762492	563005465	/nfs/dbraw/zinc/00/54/65/563005465.db2.gz	YVTHPCKJOKJJHA-UHFFFAOYSA-N	0	0	437.503	4.087	1	5		IIBFRN
COc1cc2c(cc1CCO)Nc1cc(-c3ccc([N+](=O)[O-])c(OC)c3)ccc1C(=O)N2	ZINC000029125696	563074512	/nfs/dbraw/zinc/07/45/12/563074512.db2.gz	ZUUOGPNZOZHSJI-UHFFFAOYSA-N	0	0	435.436	4.123	1	5		IIBFRN
CS(=O)(=O)c1ccc(/C(=C\C2CCCCC2)C(=O)Nc2nccs2)cc1[N+](=O)[O-]	ZINC000034352662	563086150	/nfs/dbraw/zinc/08/61/50/563086150.db2.gz	FICFIIMMJODLNW-RVDMUPIBSA-N	0	0	435.527	4.057	1	5		IIBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C(=O)[C@@H](OC(C)=O)C(C)(C)O2	ZINC000026834701	563037342	/nfs/dbraw/zinc/03/73/42/563037342.db2.gz	ACRBNYGEMBDJFD-RUZDIDTESA-N	0	0	445.471	4.139	1	5		IIBFRN
COc1ccc(C(=O)OC[C@](C)(O)c2cc3cc([N+](=O)[O-])c(C(F)(F)F)cc3[nH]2)cc1	ZINC000034801519	563087426	/nfs/dbraw/zinc/08/74/26/563087426.db2.gz	VQCSZIZZMFKKSC-IBGZPJMESA-N	0	0	438.358	4.168	1	5		IIBFRN
COc1cc2c(c3c1c(=O)c1c4ccccc4ccc1n3C)C(=O)[C@@H](OC(C)=O)C(C)(C)O2	ZINC000038269359	563097337	/nfs/dbraw/zinc/09/73/37/563097337.db2.gz	ZBGVUGFRAPQMKE-RUZDIDTESA-N	0	0	445.471	4.139	1	5		IIBFRN
CN1c2ccc(Cl)cc2C(=O)N[C@H](Cc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)C1=O	ZINC000040565308	563104784	/nfs/dbraw/zinc/10/47/84/563104784.db2.gz	YXHWHDPDUUONMR-HXUWFJFHSA-N	0	0	435.867	4.233	1	5		IIBFRN
COc1cc2c(c3c1c(=O)c1cc4ccccc4cc1n3C)C[C@H]([C@@]1(C)COC(=O)O1)O2	ZINC000040892083	563109999	/nfs/dbraw/zinc/10/99/99/563109999.db2.gz	BKZJCNIVAZPUQH-CJFMBICVSA-N	0	0	431.444	4.083	1	5		IIBFRN
CC(C)(C)N(Cc1ccc(C(F)(F)F)cc1)C(=O)COC(=O)c1ccc([N+](=O)[O-])o1	ZINC000066252184	563160116	/nfs/dbraw/zinc/16/01/16/563160116.db2.gz	PXDGYHKIVWPLNM-UHFFFAOYSA-N	0	0	428.363	4.191	1	5		IIBFRN
O=[N+]([O-])c1cnc(N[C@@H](CO)Cc2ccccc2)nc1Nc1ccc(Cl)c(Cl)c1	ZINC000064503557	563153864	/nfs/dbraw/zinc/15/38/64/563153864.db2.gz	HRBBCJQKUAHSIT-CQSZACIVSA-N	0	0	434.283	4.451	1	5		IIBFRN
CCOC(=O)c1c(C)n(S(=O)(=O)c2ccccc2)c(C)c1-c1ccc([N+](=O)[O-])cc1	ZINC000082157889	563173757	/nfs/dbraw/zinc/17/37/57/563173757.db2.gz	HGLOBLYGOSCYIW-UHFFFAOYSA-N	0	0	428.466	4.094	1	5		IIBFRN
CCOC(=O)c1c(Br)c(-c2ccc([N+](=O)[O-])cc2)c(Br)n1C	ZINC000001638630	562923420	/nfs/dbraw/zinc/92/34/20/562923420.db2.gz	IDDOOEKVAPJKAG-UHFFFAOYSA-N	0	0	432.068	4.302	1	5		IIBFRN
O=C(NC(=Cc1cccc([N+](=O)[O-])c1)c1nc2cc([N+](=O)[O-])ccc2[nH]1)c1ccccc1	ZINC000005545784	562944192	/nfs/dbraw/zinc/94/41/92/562944192.db2.gz	RKPSZHPBHMZRQY-NDENLUEZSA-N	0	0	429.392	4.307	1	5		IIBFRN
CCCCC/C=C\CCC(=O)N[C@@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)CC(C)C	ZINC000026745433	563036360	/nfs/dbraw/zinc/03/63/60/563036360.db2.gz	PNDFEJQLAHUEBI-ZCPJJFRWSA-O	0	0	435.566	4.274	1	5		IIBFRN
COc1ccc(SC[C@@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1	ZINC000028089612	563050359	/nfs/dbraw/zinc/05/03/59/563050359.db2.gz	ZMLBRQBYJMFACT-QGZVFWFLSA-N	0	0	430.404	4.104	1	5		IIBFRN
C[C@@H]1n2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)[C@@H](C)S1(=O)=O)C(=O)NC4=O	ZINC000028762721	563063915	/nfs/dbraw/zinc/06/39/15/563063915.db2.gz	KEBJMSSIYOGESY-VXGBXAGGSA-N	0	0	443.484	4.251	1	5		IIBFRN
c1cn(CCCNc2nnc(NCCCn3ccnc3)c3cc4ccccc4cc32)cn1	ZINC000029134204	563076041	/nfs/dbraw/zinc/07/60/41/563076041.db2.gz	SBZCZZOREPDZOU-UHFFFAOYSA-N	0	0	426.528	4.180	1	5		IIBFRN
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1cccc(-c3ccc(OC(F)(F)F)cc3)c1)C2	ZINC000045300301	563129111	/nfs/dbraw/zinc/12/91/11/563129111.db2.gz	OEYWFXWLSMJVOD-KRWDZBQOSA-N	0	0	435.358	4.335	1	5		IIBFRN
CC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)c2nc3sc4c(c3c(=S)n12)CCCC4	ZINC000064564460	563156341	/nfs/dbraw/zinc/15/63/41/563156341.db2.gz	VNBLVLKGCGATHI-UHFFFAOYSA-N	0	0	425.495	4.454	1	5		IIBFRN
Cc1cc(C)n2nc(SCc3nnc(SCc4cccc([N+](=O)[O-])c4)s3)nc2n1	ZINC000096928624	563198415	/nfs/dbraw/zinc/19/84/15/563198415.db2.gz	SPBGIEBTEQNBDG-UHFFFAOYSA-N	0	0	445.555	4.085	1	5		IIBFRN