smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1CS[C@]2(CC(/C=C/c3cccc([N+](=O)[O-])c3)=NN2c2cccc(S(=O)(=O)[O-])c2)N1c1nc2ccccc2s1	ZINC000006009745	561701684	/nfs/dbraw/zinc/70/16/84/561701684.db2.gz	VWXZODIKBLRMQB-TYBKAHOSSA-N	-1	0	593.668	5.165	1	5		KKBFRM
O=C([O-])c1cccc(-c2ccc(NCc3cncn3Cc3ccc([N+](=O)[O-])cc3)cc2-c2ccccc2)c1	ZINC000013471847	561714085	/nfs/dbraw/zinc/71/40/85/561714085.db2.gz	SEKKPFKIZQTNBV-UHFFFAOYSA-N	-1	0	504.546	6.484	1	5		KKBFRM
COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C(C)(C)C)cc1	ZINC000028868402	561973741	/nfs/dbraw/zinc/97/37/41/561973741.db2.gz	HRODBZCRGHWKQX-DEOSSOPVSA-N	-1	0	546.624	5.459	1	5		KKBFRM
C[C@H](OC(=O)c1cccc(Cl)c1)c1cccc2nc3c(cccc3C(=O)O[C@@H](C)c3cccc4nc5c(cccc5C(=O)[O-])nc43)nc21	ZINC000029414454	562022644	/nfs/dbraw/zinc/02/26/44/562022644.db2.gz	VMSHRRXYUKAFQF-PMACEKPBSA-N	-1	0	657.082	8.067	1	5		KKBFRM
CC(C)(CSc1ccccc1)Nc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]	ZINC000036161296	562048697	/nfs/dbraw/zinc/04/86/97/562048697.db2.gz	FQHHQKOASLDQEQ-UHFFFAOYSA-N	-1	0	596.775	6.323	1	5	in-vitro	KKBFRM
CCc1c(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000044430338	562657492	/nfs/dbraw/zinc/65/74/92/562657492.db2.gz	ZEWLQOODLJVDAO-UHFFFAOYSA-N	-1	0	517.451	6.161	1	5		KKBFRM
CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]	ZINC000071341840	562720061	/nfs/dbraw/zinc/72/00/61/562720061.db2.gz	HPXZVIWDHFWQRW-ZRMCUCBQSA-N	-1	0	510.678	5.479	1	5		KKBFRM
O=[N+]([O-])c1cccc2c(Oc3ccc([N-]S(=O)(=O)c4ccc(C(F)(F)F)cc4[N+](=O)[O-])cc3)ccnc21	ZINC000072175041	562731242	/nfs/dbraw/zinc/73/12/42/562731242.db2.gz	SNROVKZDFHBAAQ-UHFFFAOYSA-N	-1	0	534.428	5.663	1	5		KKBFRM
CC(C)N(Cc1cccc(OCCCCCC(=O)[O-])c1)C(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)cc1	ZINC000084652994	562746752	/nfs/dbraw/zinc/74/67/52/562746752.db2.gz	YXTHZYYMSRTQEZ-UHFFFAOYSA-N	-1	0	504.583	6.336	1	5		KKBFRM
COc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCC(C(=O)[O-])CC2)cc1Cl	ZINC000095582965	562772800	/nfs/dbraw/zinc/77/28/00/562772800.db2.gz	IBZAZAVOPNBHIR-UHFFFAOYSA-N	-1	0	567.023	6.087	1	5		KKBFRM
COc1ccc(CN(CC[N@H+](C)CCCCCCCCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1	ZINC000095608233	562783434	/nfs/dbraw/zinc/78/34/34/562783434.db2.gz	UMNFRBCAPUJRHJ-UHFFFAOYSA-N	-1	0	756.900	8.081	1	5		KKBFRM
Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)[N-]c3ccccc3[N+](=O)[O-])n2)c1	ZINC000103295193	562824455	/nfs/dbraw/zinc/82/44/55/562824455.db2.gz	MQIYOJBLWPKCJY-UHFFFAOYSA-N	-1	0	503.613	6.373	1	5		KKBFRM
O=c1c(-c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)coc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc([O-])c12	ZINC000150612299	562848552	/nfs/dbraw/zinc/84/85/52/562848552.db2.gz	VOZDQJWZJFCFBF-UHFFFAOYSA-N	-1	0	738.418	8.421	1	5		KKBFRM
C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3cccc(C(=O)[O-])c3)cc2)c1)c1ccc([N+](=O)[O-])cc1	ZINC000198564794	562872781	/nfs/dbraw/zinc/87/27/81/562872781.db2.gz	YLXSERLVJKAICS-FQEVSTJZSA-N	-1	0	519.557	6.454	1	5		KKBFRM
O=c1c(Br)cc(Br)c2[nH]c3cc(Br)c(Br)cc3nc1-2	ZINC000653894988	562917281	/nfs/dbraw/zinc/91/72/81/562917281.db2.gz	AFNWOKAEOJCYNR-UHFFFAOYSA-N	-1	0	511.793	5.539	1	5		KKBFRM
COc1cccc(CNc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)c2)c1Oc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000003939834	561689185	/nfs/dbraw/zinc/68/91/85/561689185.db2.gz	ALTWSNVETMTKSF-UHFFFAOYSA-N	-1	0	690.597	8.070	1	5		KKBFRM
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)O2)C1	ZINC000026292921	561780813	/nfs/dbraw/zinc/78/08/13/561780813.db2.gz	GHEYFRDFRMWXEI-QAYFKYKWSA-N	-1	0	698.603	5.177	1	5		KKBFRM
CO[C@H]1[C@@H](N(C)C(=O)c2ccc(C(=O)[O-])cc2)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4	ZINC000027329824	561854540	/nfs/dbraw/zinc/85/45/40/561854540.db2.gz	XXIWRTOLXWAEJC-YLDZAAMXSA-N	-1	0	614.658	5.605	1	5		KKBFRM
CSCC[C@H](NC(=O)c1ccc(NCc2cncn2Cc2ccc([N+](=O)[O-])cc2)cc1-c1ccccc1)C(=O)[O-]	ZINC000027519426	561863086	/nfs/dbraw/zinc/86/30/86/561863086.db2.gz	INLSHNDZWIKZLM-MHZLTWQESA-N	-1	0	559.648	5.055	1	5		KKBFRM
COC(=O)c1c(NCc2ccc(C(=O)[O-])cc2)ccc([N+](=O)[O-])c1N1CCN(c2cccc(C(F)(F)F)c2)CC1	ZINC000027862482	561887282	/nfs/dbraw/zinc/88/72/82/561887282.db2.gz	WNCXMTITEWBBGK-UHFFFAOYSA-N	-1	0	558.513	5.037	1	5		KKBFRM
O=C([O-])C1CCN(c2cc(N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1	ZINC000027869265	561888041	/nfs/dbraw/zinc/88/80/41/561888041.db2.gz	GZXGHYAOISVEGT-UHFFFAOYSA-N	-1	0	560.495	5.256	1	5		KKBFRM
O=C([O-])[C@@H]1CCCN1c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1C(F)(F)F	ZINC000027870352	561888203	/nfs/dbraw/zinc/88/82/03/561888203.db2.gz	DMWYIAZSRCQJQI-KRWDZBQOSA-N	-1	0	532.441	5.012	1	5		KKBFRM
CC[n+]1c2cc(NC(=O)CCCC(=O)[O-])ccc2c2ccc(NC(=O)CCCC(=O)[O-])cc2c1-c1ccccc1	ZINC000028821302	561966404	/nfs/dbraw/zinc/96/64/04/561966404.db2.gz	GVAAAGJMMUYKJE-UHFFFAOYSA-O	-1	0	542.612	5.354	1	5		KKBFRM
O=C([O-])c1cn(-c2ccc(F)cc2)c2nc(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000028867402	561973528	/nfs/dbraw/zinc/97/35/28/561973528.db2.gz	PUMZAHUMSPAOMO-MUUNZHRXSA-N	-1	0	614.033	5.696	1	5		KKBFRM
C[C@@H]1COc2c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000029128331	562000783	/nfs/dbraw/zinc/00/07/83/562000783.db2.gz	GOBKLWRPUGDESX-MZNJEOGPSA-N	-1	0	593.011	5.265	1	5		KKBFRM
C[C@H]1COc2c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000029128332	562000862	/nfs/dbraw/zinc/00/08/62/562000862.db2.gz	GOBKLWRPUGDESX-BXKMTCNYSA-N	-1	0	593.011	5.265	1	5		KKBFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000044387253	562656048	/nfs/dbraw/zinc/65/60/48/562656048.db2.gz	QSSSDSOSSAGUGM-NDEPHWFRSA-N	-1	0	559.022	5.508	1	5		KKBFRM
O=C([O-])c1cccc(-c2ccc(/C=c3\sc4n(c3=O)[C@@H](c3cccc([N+](=O)[O-])c3)C3=C(N=4)c4ccccc4CC3)o2)c1	ZINC000049783642	562683154	/nfs/dbraw/zinc/68/31/54/562683154.db2.gz	LICNTIFELLNVBY-PKYOQBLNSA-N	-1	0	575.602	5.185	1	5		KKBFRM
CCCCn1c(=O)c2cc(OC)ccc2c2c(OC)c(C([O-])(C(F)(F)F)C(F)(F)F)c3c(c21)OCO3	ZINC000071329077	562718777	/nfs/dbraw/zinc/71/87/77/562718777.db2.gz	WOFAKYZCGNOULJ-UHFFFAOYSA-N	-1	0	521.410	5.013	1	5		KKBFRM
O=C([O-])c1ccc(Nc2nc(NC(=O)Nc3cccc(C(F)(F)F)c3)nc3ccc([N+](=O)[O-])cc32)cc1	ZINC000071319388	562718808	/nfs/dbraw/zinc/71/88/08/562718808.db2.gz	IZZCNXIINQCGSY-UHFFFAOYSA-N	-1	0	512.404	5.643	1	5		KKBFRM
O=C([N-]S(=O)(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1)c1cccc(-c2ccc(Cl)c(Cl)c2)c1	ZINC000072183314	562732878	/nfs/dbraw/zinc/73/28/78/562732878.db2.gz	YGWSSKSSHJIHIE-UHFFFAOYSA-N	-1	0	577.829	7.133	1	5		KKBFRM
O=C([N-]S(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(NC(=O)c2ccccc2)cc1	ZINC000082157880	562740975	/nfs/dbraw/zinc/74/09/75/562740975.db2.gz	TVPSJQIEGFPHDV-UHFFFAOYSA-N	-1	0	576.656	5.170	1	5		KKBFRM
O=S(=O)([O-])c1ccc(-c2c3ccc(n3)c(-c3ccc(F)cc3)c3ccc(s3)c(-c3ccc(F)cc3)c3ccc(n3)c(-c3ccc(F)cc3)c3ccc2s3)cc1	ZINC000095540126	562755531	/nfs/dbraw/zinc/75/55/31/562755531.db2.gz	SPYQWUBJDJVNGP-UHFFFAOYSA-N	-1	0	782.890	12.669	1	5		KKBFRM
COc1cc2c(c(-c3cc(O)c4c(O)c5oc6c(C(=O)[O-])cc(C)cc6c(=O)c5c(O)c4c3OC)c1)C[C@H](C)OC2=O	ZINC000095576059	562770511	/nfs/dbraw/zinc/77/05/11/562770511.db2.gz	GBFOEXMORHPKOK-LBPRGKRZSA-N	-1	0	572.522	5.008	1	5		KKBFRM
O=C([O-])[C@@H](Cc1ccccc1)Oc1c(I)cc(-c2c3c(cc4ccccc42)sc2ccccc23)cc1I	ZINC000095613740	562786447	/nfs/dbraw/zinc/78/64/47/562786447.db2.gz	RRJCXTSVGUPFHD-RUZDIDTESA-N	-1	0	726.373	9.159	1	5		KKBFRM
O=C([O-])CCCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000096283784	562794958	/nfs/dbraw/zinc/79/49/58/562794958.db2.gz	PPMYIELVJFYZKP-DEOSSOPVSA-N	-1	0	558.978	5.689	1	5		KKBFRM
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)[O-])c(O)c2)Cc2ccccc2[N+](=O)[O-])cc1	ZINC000096284670	562795237	/nfs/dbraw/zinc/79/52/37/562795237.db2.gz	SEJLGYUXKVEYIX-UHFFFAOYSA-N	-1	0	671.772	6.779	1	5		KKBFRM
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nc7cc([N+](=O)[O-])ccc7nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000096903382	562797930	/nfs/dbraw/zinc/79/79/30/562797930.db2.gz	AQIISDOIMBKCRL-KCDITZHISA-N	-1	0	585.789	8.438	1	5		KKBFRM
CCCC1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(=O)O1	ZINC000100032337	562806233	/nfs/dbraw/zinc/80/62/33/562806233.db2.gz	ONQFXIPBCQAKLA-OUTSHDOLSA-N	-1	0	581.647	5.756	1	5		KKBFRM
O=C([O-])c1c2sc3ccccc3n2c2cc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000101150094	562809528	/nfs/dbraw/zinc/80/95/28/562809528.db2.gz	YBWOMQSTARHBED-UHFFFAOYSA-N	-1	0	549.992	5.415	1	5		KKBFRM
O=c1cc(-c2ccccc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc([O-])c12	ZINC000103291535	562824242	/nfs/dbraw/zinc/82/42/42/562824242.db2.gz	YFSOKKHBAJTOHR-UHFFFAOYSA-N	-1	0	522.775	6.447	1	5		KKBFRM
O=C([O-])CCC(=O)OCC1(CO[C@@]2(c3ccc(Cl)cc3)c3c(cccc3Cl)C(=O)N2Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000139989124	562832851	/nfs/dbraw/zinc/83/28/51/562832851.db2.gz	WGNURTQBXWVHDF-PMERELPUSA-N	-1	0	613.450	5.964	1	5	in-vivo	KKBFRM
C[N@H+]1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCOCCOCCNC(=S)Nc3ccc(-c4c5ccc([O-])cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)c3ccccc31)C2	ZINC000150590993	562846196	/nfs/dbraw/zinc/84/61/96/562846196.db2.gz	MYXOSHHXRWCJCA-HNJRQWSBSA-N	-1	0	818.953	6.083	1	5		KKBFRM
C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccccc3C(=O)[O-])cc2)c1)c1ccc([N+](=O)[O-])cc1	ZINC000198565689	562872819	/nfs/dbraw/zinc/87/28/19/562872819.db2.gz	JIHCIAJCNWUMKM-FQEVSTJZSA-N	-1	0	519.557	6.454	1	5		KKBFRM
O=C([O-])c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cc(C(F)(F)F)ccc1[N+](=O)[O-]	ZINC000205061877	562874928	/nfs/dbraw/zinc/87/49/28/562874928.db2.gz	VTYWGNAVIMANCM-UHFFFAOYSA-N	-1	0	539.318	8.076	1	5		KKBFRM
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)c2ccc(C(=O)NCc3cccc([N+](=O)[O-])c3)cc12	ZINC000205972080	562876007	/nfs/dbraw/zinc/87/60/07/562876007.db2.gz	LLKNYGBLYXCNAE-UHFFFAOYSA-N	-1	0	533.584	6.510	1	5		KKBFRM
O=C([O-])c1cc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)ccc1-c1ccccc1[N+](=O)[O-]	ZINC000219596225	562878258	/nfs/dbraw/zinc/87/82/58/562878258.db2.gz	JSBRKEQTDDBOJY-UHFFFAOYSA-N	-1	0	538.425	7.788	1	5		KKBFRM
COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(N3N=C(c4ccco4)C[C@H]3c3c4ccccc4cc4ccccc43)cc2)cc1	ZINC000473123251	562899556	/nfs/dbraw/zinc/89/95/56/562899556.db2.gz	UQPNRSLLJIXLGF-YTTGMZPUSA-N	-1	0	616.699	7.461	1	5		KKBFRM
O=c1c(-c2ccc(OC(F)(F)F)cc2)coc2cc3occ(-c4ccc(OC(F)(F)F)cc4)c(=O)c3c([O-])c12	ZINC000653882114	562916749	/nfs/dbraw/zinc/91/67/49/562916749.db2.gz	DXGSMCYNNNOXLE-UHFFFAOYSA-N	-1	0	550.363	6.736	1	5		KKBFRM
CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@H]2/C=C/[C@@H]2O[C@H](CC(=O)[O-])C[C@H]([N+](C)(C)[O-])[C@H]2O)CC=C1C	ZINC000255287091	717171718	/nfs/dbraw/zinc/17/17/18/717171718.db2.gz	ZHYBGXNBTAWKIU-DCCQKBNRSA-N	-1	0	517.707	5.013	1	5		KKBFRM
CC(/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C(=O)[O-])=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C	ZINC000008221263	561705331	/nfs/dbraw/zinc/70/53/31/561705331.db2.gz	NESPPCWGYRQEJQ-VATUXEBJSA-N	-1	0	564.854	11.613	1	5		KKBFRM
CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000014946775	561744323	/nfs/dbraw/zinc/74/43/23/561744323.db2.gz	OYQVQLRVPGEWPA-LJAQVGFWSA-N	-1	0	609.701	5.404	1	5		KKBFRM
CSCC[C@H](NC(=O)c1ccc(COCc2ccc(-c3cccc([N+](=O)[O-])c3)o2)cc1-c1ccccc1C)C(=O)[O-]	ZINC000026012552	561765955	/nfs/dbraw/zinc/76/59/55/561765955.db2.gz	LQAKOQWYSFLBMK-NDEPHWFRSA-N	-1	0	574.655	6.483	1	5		KKBFRM
CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccc2c(=O)c3ccccc3oc2c1CCC(=O)[O-]	ZINC000027313303	561851178	/nfs/dbraw/zinc/85/11/78/561851178.db2.gz	AGHWHQVSFVVCAO-UHFFFAOYSA-N	-1	0	556.586	6.885	1	5		KKBFRM
O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@H]1c1ccc2c(c1)OCO2	ZINC000027440970	561860750	/nfs/dbraw/zinc/86/07/50/561860750.db2.gz	BYZNVDZRIPNYSS-HHHXNRCGSA-N	-1	0	521.485	5.170	1	5		KKBFRM
COc1ccc(SC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1	ZINC000027759360	561883797	/nfs/dbraw/zinc/88/37/97/561883797.db2.gz	QQQHBXRFOPXSPR-ZGVLTOMGSA-N	-1	0	502.589	5.411	1	5		KKBFRM
O=C([O-])c1ccc(CNc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000027862642	561887318	/nfs/dbraw/zinc/88/73/18/561887318.db2.gz	UFBWYIKVHXCLRC-UHFFFAOYSA-N	-1	0	545.474	5.159	1	5		KKBFRM
O=C([O-])[C@H]1CCCN1c1cc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])cc1C(F)(F)F	ZINC000027870360	561888229	/nfs/dbraw/zinc/88/82/29/561888229.db2.gz	DMWYIAZSRCQJQI-QGZVFWFLSA-N	-1	0	532.441	5.012	1	5		KKBFRM
O=C([O-])C1CCN(c2cc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1	ZINC000027877502	561888812	/nfs/dbraw/zinc/88/88/12/561888812.db2.gz	VOLZXVLRAKRFAF-UHFFFAOYSA-N	-1	0	546.468	5.260	1	5		KKBFRM
COc1ccc(CN(CC[N@H+](C)CCCCCCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1	ZINC000028250355	561911021	/nfs/dbraw/zinc/91/10/21/561911021.db2.gz	NBLURSAFWMIMMI-UHFFFAOYSA-N	-1	0	728.846	7.301	1	5		KKBFRM
Cc1ccc(NC(=O)N(CCCCC2CCCCC2)CCc2ccc(SC(C)(C)C(=O)[O-])cc2)cc1[N+](=O)[O-]	ZINC000028235931	561909610	/nfs/dbraw/zinc/90/96/10/561909610.db2.gz	LRLDBAWAMQJEFB-UHFFFAOYSA-N	-1	0	555.741	7.686	1	5		KKBFRM
COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)cc1	ZINC000028868395	561973638	/nfs/dbraw/zinc/97/36/38/561973638.db2.gz	JHUPLBIKBMNTMN-MHZLTWQESA-N	-1	0	584.604	5.832	1	5		KKBFRM
COc1c(N2CCN([C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000029123467	561996814	/nfs/dbraw/zinc/99/68/14/561996814.db2.gz	AQGXTLILNHITKU-RUZDIDTESA-N	-1	0	607.038	5.656	1	5		KKBFRM
Cc1c(C(=O)c2ccc(Cl)cc2)cc(C(C)(C)C)c([O-])c1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl	ZINC000029231350	562009281	/nfs/dbraw/zinc/00/92/81/562009281.db2.gz	DIWICGZMEPGUJG-UHFFFAOYSA-N	-1	0	501.366	6.696	1	5		KKBFRM
CC1(C)CCC(C)(C)c2cc(N(c3ccc(C(=O)[O-])cn3)S(=O)(=O)c3ccc([N+](=O)[O-])cc3)ccc21	ZINC000040936295	562085240	/nfs/dbraw/zinc/08/52/40/562085240.db2.gz	PALFOWFKWLOCDM-UHFFFAOYSA-N	-1	0	509.584	5.564	1	5		KKBFRM
Cc1c(Br)cc2c(oc3c(Br)c(=O)c(Br)cc-3c2-c2ccccc2C(=O)[O-])c1Br	ZINC000049802544	562685731	/nfs/dbraw/zinc/68/57/31/562685731.db2.gz	ALEBXIVUPOFTTQ-UHFFFAOYSA-N	-1	0	645.923	7.621	1	5		KKBFRM
Cc1ccc(-c2oc3cc(O)c(C(=O)[O-])cc3c2-c2cn(CCCC(=O)Nc3ccc4ccc5cccc6ccc3c4c56)nn2)cc1	ZINC000066112447	562712031	/nfs/dbraw/zinc/71/20/31/562712031.db2.gz	VLAIUQHUWOOZAT-UHFFFAOYSA-N	-1	0	620.665	8.387	1	5		KKBFRM
Cc1cccc(-c2oc3cc(O)c(C(=O)[O-])cc3c2-c2cn(CCCC(=O)Nc3ccccc3[N+](=O)[O-])nn2)c1	ZINC000066112688	562712117	/nfs/dbraw/zinc/71/21/17/562712117.db2.gz	NLEZWGUTQJDOKY-UHFFFAOYSA-N	-1	0	541.520	5.398	1	5		KKBFRM
COc1cc([C@@H]2Oc3cc(-c4oc5cc([O-])cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO[P@@](=O)([O-])Oc2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000072106483	562721059	/nfs/dbraw/zinc/72/10/59/562721059.db2.gz	KXZCBJVJOVTJEH-VIZCGCQYSA-N	-1	0	681.499	5.276	1	5		KKBFRM
O=C([O-])[C@@H]1CSc2c(-c3cccc(C(F)(F)F)c3)c(Cc3c4ccccc4cc4ccccc43)cc(=O)n21	ZINC000084671396	562748475	/nfs/dbraw/zinc/74/84/75/562748475.db2.gz	MRMJNJYLAURTJY-VWLOTQADSA-N	-1	0	531.555	7.163	1	5		KKBFRM
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1[C@H](Cc1c2ccccc2cc2ccccc21)Sc1ccc(OCC(=O)[O-])c(C)c1	ZINC000084726554	562751341	/nfs/dbraw/zinc/75/13/41/562751341.db2.gz	PTSQRTVXWMJAOL-YTTGMZPUSA-N	-1	0	643.752	10.292	1	5		KKBFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](Nc5ccc([N+](=O)[O-])c6c5NON6)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000095563755	562764058	/nfs/dbraw/zinc/76/40/58/562764058.db2.gz	GUKINKOSWLNINX-USCHBLHRSA-N	-1	0	556.704	6.190	1	5		KKBFRM
COc1cc2c(c(-c3cc(O)c4c(O)c5oc6c(C(=O)[O-])cc(C)cc6c(=O)c5c(OC)c4c3OC)c1)C[C@H](C)OC2=O	ZINC000095579464	562771582	/nfs/dbraw/zinc/77/15/82/562771582.db2.gz	LERCZBSIEBJUJE-ZDUSSCGKSA-N	-1	0	586.549	5.311	1	5		KKBFRM
O=C([O-])COc1ccc(-c2c3ccc(n3)c(-c3ccc(F)cc3)c3ccc(s3)c(-c3ccc(F)cc3)c3ccc(n3)c(-c3ccc(F)cc3)c3ccc2s3)cc1	ZINC000095613281	562786192	/nfs/dbraw/zinc/78/61/92/562786192.db2.gz	OLEGFFBEOAYIEX-UHFFFAOYSA-N	-1	0	776.861	12.886	1	5		KKBFRM
O=c1c2c([n-]n1-c1ccc([N+](=O)[O-])cc1)C=C(c1ccc(F)cc1)C[C@H]2c1ccc(Br)cc1	ZINC000096929727	562803114	/nfs/dbraw/zinc/80/31/14/562803114.db2.gz	VWOOWIJOBFDXSJ-QFIPXVFZSA-N	-1	0	506.331	6.052	1	5		KKBFRM
O=c1c2c(oc([O-])c1[C@H](c1cccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2	ZINC000100764561	562807768	/nfs/dbraw/zinc/80/77/68/562807768.db2.gz	IRWZLCPCRDRYIO-DEOSSOPVSA-N	-1	0	524.595	5.255	1	5		KKBFRM
O=c1c(-c2ccc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc2)coc2cc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc([O-])c12	ZINC000150612303	562848569	/nfs/dbraw/zinc/84/85/69/562848569.db2.gz	UPEVQRLSZSEGMB-UHFFFAOYSA-N	-1	0	738.418	8.421	1	5		KKBFRM
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)c2ccc(C(=O)NCc3ccc([N+](=O)[O-])cc3)cc12	ZINC000205979472	562876045	/nfs/dbraw/zinc/87/60/45/562876045.db2.gz	FVESTMXTJMNDAU-UHFFFAOYSA-N	-1	0	533.584	6.510	1	5		KKBFRM
Cc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(N2N=C(c3cc4ccccc4oc3=O)C[C@H]2c2c3ccccc3cc3ccccc32)cc1	ZINC000473118045	562899250	/nfs/dbraw/zinc/89/92/50/562899250.db2.gz	KLRZKYAMXPXPPA-BHVANESWSA-N	-1	0	678.770	8.274	1	5		KKBFRM
O=c1c(-c2ccccc2C(F)(F)F)coc2c1c([O-])cc1occ(-c3ccccc3C(F)(F)F)c(=O)c12	ZINC000653870732	562916378	/nfs/dbraw/zinc/91/63/78/562916378.db2.gz	NVPCAPVRSJJTTK-UHFFFAOYSA-N	-1	0	518.365	6.977	1	5		KKBFRM
O=C1CS[C@]2(CC(/C=C/c3ccccc3[N+](=O)[O-])=NN2c2cccc(S(=O)(=O)[O-])c2)N1c1nc2ccccc2s1	ZINC000006009746	561701682	/nfs/dbraw/zinc/70/16/82/561701682.db2.gz	MVHPNXHEMLKYEB-WUZNFDRSSA-N	-1	0	593.668	5.165	1	5		KKBFRM
O=C([O-])CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc3oc4cc([N+](=O)[O-])ccc4c3c2)[C@@H]2CC[C@H]1C2	ZINC000013521313	561717055	/nfs/dbraw/zinc/71/70/55/561717055.db2.gz	ZMBBKVGMOIMAPX-ODJFZNCDSA-N	-1	0	512.584	5.388	1	5		KKBFRM
CCCCc1nn(-c2ccccc2[N+](=O)[O-])c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013833913	561733897	/nfs/dbraw/zinc/73/38/97/561733897.db2.gz	QBAIFEHUMQOWLP-UHFFFAOYSA-N	-1	0	523.553	5.259	1	5		KKBFRM
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)C1	ZINC000026292916	561780930	/nfs/dbraw/zinc/78/09/30/561780930.db2.gz	GHEYFRDFRMWXEI-WIXYSDOTSA-N	-1	0	698.603	5.177	1	5		KKBFRM
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@H](C)O2)C1	ZINC000026292925	561780850	/nfs/dbraw/zinc/78/08/50/561780850.db2.gz	GHEYFRDFRMWXEI-DIJCFCEBSA-N	-1	0	698.603	5.177	1	5		KKBFRM
CC(=O)[C@@H]1Cc2c3oc4ccccc4c(=O)c3cc(O)c2[C@@H](O[C@@H]2C[C@@H]([N-]C(=O)C(F)(F)F)[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@@H](C)O2)C1	ZINC000026292930	561780886	/nfs/dbraw/zinc/78/08/86/561780886.db2.gz	GHEYFRDFRMWXEI-FWAKGGEUSA-N	-1	0	698.603	5.177	1	5		KKBFRM
CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2)cc1	ZINC000026719207	561814817	/nfs/dbraw/zinc/81/48/17/561814817.db2.gz	IQQZEYOKQKUIOY-UHFFFAOYSA-N	-1	0	651.667	6.820	1	5		KKBFRM
CCCCc1nn(-c2ccc(OC)cc2[N+](=O)[O-])c(C(=O)[O-])c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000027186559	561842697	/nfs/dbraw/zinc/84/26/97/561842697.db2.gz	CRYZRTDPKPLFFI-UHFFFAOYSA-N	-1	0	553.579	5.268	1	5		KKBFRM
CCCCOc1c(C(F)(F)F)cc([N+](=O)[O-])c([N-]c2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-]	ZINC000031458349	562036249	/nfs/dbraw/zinc/03/62/49/562036249.db2.gz	PJBCTWXGXDEKCF-UHFFFAOYSA-N	-1	0	502.755	6.512	1	5		KKBFRM
COc1ccc(SC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1	ZINC000036242570	562052130	/nfs/dbraw/zinc/05/21/30/562052130.db2.gz	QQQHBXRFOPXSPR-BPPDEHEISA-N	-1	0	502.589	5.411	1	5		KKBFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000044387256	562656053	/nfs/dbraw/zinc/65/60/53/562656053.db2.gz	QSSSDSOSSAGUGM-MUUNZHRXSA-N	-1	0	559.022	5.508	1	5		KKBFRM
O=C([O-])Cn1cnc2c1nc(NCc1ccc(C3CCCCC3)cc1)nc2Oc1ccc([N+](=O)[O-])cc1	ZINC000066100035	562711216	/nfs/dbraw/zinc/71/12/16/562711216.db2.gz	VPBXSGJXHXOQAQ-UHFFFAOYSA-N	-1	0	502.531	5.271	1	5		KKBFRM
O=c1c2ccccc2oc2c(-c3c(O)ccc4ccccc43)c([O-])c(-c3c(O)ccc4ccccc43)c(O)c12	ZINC000072178626	562732098	/nfs/dbraw/zinc/73/20/98/562732098.db2.gz	VAVIEDRPAMAINH-UHFFFAOYSA-N	-1	0	512.517	7.409	1	5		KKBFRM
Cc1ccc2oc3c(c(O)c(-c4c(O)ccc5ccccc54)c([O-])c3-c3c(O)ccc4ccccc43)c(=O)c2c1	ZINC000072178629	562732118	/nfs/dbraw/zinc/73/21/18/562732118.db2.gz	ZGCAVMKCCYJVIA-UHFFFAOYSA-N	-1	0	526.544	7.717	1	5		KKBFRM
COc1cccc(COc2c(I)cc3c(c2I)CN(C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)[O-])C3)c1	ZINC000095606082	562781896	/nfs/dbraw/zinc/78/18/96/562781896.db2.gz	ZOTRBYBOCSBVPN-KXOMFBTKSA-N	-1	0	740.288	5.443	1	5		KKBFRM
CC(C)C[C@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)Cc1cc(I)c([O-])c([N+](=O)[O-])c1	ZINC000095607003	562782573	/nfs/dbraw/zinc/78/25/73/562782573.db2.gz	WLCGSJMVYZKTJG-GPAQJTEUSA-N	-1	0	784.714	5.028	1	5		KKBFRM
CC(C)(C)NC(=O)[C@H]1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)[O-])c1sc3ccccc3n12	ZINC000101148340	562809486	/nfs/dbraw/zinc/80/94/86/562809486.db2.gz	YSWDIZRVFBZRAV-RUZDIDTESA-N	-1	0	570.627	5.292	1	5		KKBFRM
O=C([O-])c1c2sc3ccccc3n2c2cc(N3CCC(O)(c4ccc(Cl)cc4)CC3)c(F)cc2c1=O	ZINC000101464319	562810853	/nfs/dbraw/zinc/81/08/53/562810853.db2.gz	NELTVMMIZFYDOG-UHFFFAOYSA-N	-1	0	522.985	5.646	1	5		KKBFRM
O=[N+]([O-])c1ccc(-c2csc([N-]c3nc(Nc4ccc(F)cc4)nc(Nc4ccc(F)cc4)n3)n2)cc1	ZINC000103204279	562816331	/nfs/dbraw/zinc/81/63/31/562816331.db2.gz	DPTLISGFTSTEIH-UHFFFAOYSA-N	-1	0	518.509	6.412	1	5		KKBFRM
O=c1c(-c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)coc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc([O-])c12	ZINC000150612306	562848555	/nfs/dbraw/zinc/84/85/55/562848555.db2.gz	LYFIIMCWBKDDHL-UHFFFAOYSA-N	-1	0	807.308	9.727	1	5		KKBFRM
O=c1cc(-c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc([O-])c12	ZINC000150612290	562848580	/nfs/dbraw/zinc/84/85/80/562848580.db2.gz	WPRNCBWWYQOKKC-UHFFFAOYSA-N	-1	0	807.308	9.727	1	5		KKBFRM
Cc1cn(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12	ZINC000198620328	562872809	/nfs/dbraw/zinc/87/28/09/562872809.db2.gz	PSTYPSMLZZXBHH-NRFANRHFSA-N	-1	0	533.584	6.762	1	5		KKBFRM
Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(Br)cc4)C(=O)[N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1	ZINC000211259675	562877057	/nfs/dbraw/zinc/87/70/57/562877057.db2.gz	YGOVDIIZWUZYKF-NMUBOZGASA-N	-1	0	842.165	6.976	1	5		KKBFRM
C[C@]12CC[C@@H]3c4ccc([O-])c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(Br)c1	ZINC000474609683	562905651	/nfs/dbraw/zinc/90/56/51/562905651.db2.gz	SKWLDRSDISNIQR-STDWZSPESA-N	-1	0	535.460	5.266	1	5		KKBFRM
O=c1c(-c2ccccc2C(F)(F)F)coc2cc3occ(-c4ccccc4C(F)(F)F)c(=O)c3c([O-])c12	ZINC000653912216	562917687	/nfs/dbraw/zinc/91/76/87/562917687.db2.gz	RRAGHGVXJQRIIN-UHFFFAOYSA-N	-1	0	518.365	6.977	1	5		KKBFRM
CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C=O)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@H]3C	ZINC000100774814	571819838	/nfs/dbraw/zinc/81/98/38/571819838.db2.gz	PROPHBCDMQAJMH-SDFBSAGKSA-N	-1	0	606.679	6.432	1	5	endogenous,in-man	KKBFRM
O=C([O-])c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c5ccccc5oc4C(=O)c4ccccc4)cc3)cc2[N+](=O)[O-])cc1O	ZINC000003981794	561692546	/nfs/dbraw/zinc/69/25/46/561692546.db2.gz	UQJPBVUGPXQKFA-UHFFFAOYSA-N	-1	0	635.606	7.078	1	5		KKBFRM
CC=c1c(C)c2cc3nc(c4c(C(=O)OC)c(O)c5c(C)c(cc6nc(cc1n2)c(C=O)c6CC)[nH]c5=4)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000004887165	561695564	/nfs/dbraw/zinc/69/55/64/561695564.db2.gz	DPFLYVRCWCMRIH-UFPZPJHESA-N	-1	0	606.679	6.432	1	5		KKBFRM
O=C([O-])[C@@H](Cc1ccc2nc(-c3c(Cl)cccc3[N+](=O)[O-])ccc2c1)NC(=O)c1c(Cl)cccc1Cl	ZINC000014963466	561749088	/nfs/dbraw/zinc/74/90/88/561749088.db2.gz	XUNCUUFWEVOJJT-HXUWFJFHSA-N	-1	0	544.778	6.196	1	5		KKBFRM
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2cc([N+](=O)[O-])ccc2Oc2cc(Oc3ccccc3)ccc2C(=O)[O-])cc1	ZINC000026990949	561832519	/nfs/dbraw/zinc/83/25/19/561832519.db2.gz	XCFSYVVFVVLRBA-NELYLQANSA-N	-1	0	681.786	8.583	1	5		KKBFRM
O=C([O-])c1cccc(Oc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)c1	ZINC000027870337	561888213	/nfs/dbraw/zinc/88/82/13/561888213.db2.gz	WKWCENCBGOMZLF-UHFFFAOYSA-N	-1	0	555.431	6.450	1	5		KKBFRM
COc1ccc(CN(CC[N@H+](C)CCCCNC(=O)c2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1	ZINC000028244159	561910756	/nfs/dbraw/zinc/91/07/56/561910756.db2.gz	JFFGAZQGKHLJLH-UHFFFAOYSA-N	-1	0	700.792	6.521	1	5		KKBFRM
Cc1cc(C(=O)c2ccc(I)cc2)cc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1[O-]	ZINC000029233584	562009537	/nfs/dbraw/zinc/00/95/37/562009537.db2.gz	KTTREQQHWVKCIG-UHFFFAOYSA-N	-1	0	536.709	5.350	1	5		KKBFRM
CSc1ccc(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1	ZINC000036242447	562052144	/nfs/dbraw/zinc/05/21/44/562052144.db2.gz	TXUSMUFYBFYEOX-QSUDUHBFSA-N	-1	0	502.589	5.411	1	5		KKBFRM
O=C([O-])c1ccc(-n2c(/C=C/c3cccc([N+](=O)[O-])c3)nc3ccc(/C=C/c4ccccc4)cc3c2=O)cc1	ZINC000058574896	562699594	/nfs/dbraw/zinc/69/95/94/562699594.db2.gz	YAFQLVVRTOWGQM-DBJUCQNNSA-N	-1	0	515.525	6.333	1	5		KKBFRM
O=C([O-])c1cc2c(cc1O)oc(-c1ccccc1)c2-c1cn(CCCC(=O)Nc2ccc([N+](=O)[O-])c3ccccc23)nn1	ZINC000066101838	562711376	/nfs/dbraw/zinc/71/13/76/562711376.db2.gz	GUKCYFQMOYZAPP-UHFFFAOYSA-N	-1	0	577.553	6.242	1	5		KKBFRM
CCCCn1c(=O)c2cc(OC)ccc2c2c(OC)c(C([O-])(C(F)(F)F)C(F)(F)F)cc(OC)c21	ZINC000071316871	562718067	/nfs/dbraw/zinc/71/80/67/562718067.db2.gz	LYFLWSAVNZXZGH-UHFFFAOYSA-N	-1	0	507.427	5.293	1	5		KKBFRM
O=C([O-])c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cn1ccc2cc(-c3ccc(OC(F)(F)F)cc3)ccc21	ZINC000072122690	562724588	/nfs/dbraw/zinc/72/45/88/562724588.db2.gz	BDLXADZWYYRXHP-UHFFFAOYSA-N	-1	0	548.473	7.654	1	5		KKBFRM
O=C([O-])c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cn1ccc2cc(N3CCN(c4ccccc4)CC3)ccc21	ZINC000072124654	562725103	/nfs/dbraw/zinc/72/51/03/562725103.db2.gz	OXMPOFFFBKEIGM-UHFFFAOYSA-N	-1	0	548.599	6.415	1	5		KKBFRM
O=[N+]([O-])c1cc(Cl)c(Cl)cc1C1=C([O-])c2cc(Br)ccc2N(Cc2ccc(Br)cc2)S1(=O)=O	ZINC000072142539	562729579	/nfs/dbraw/zinc/72/95/79/562729579.db2.gz	OEUKYLBPJCKTQJ-OAQYLSRUSA-N	-1	0	635.117	6.701	3	5		KKBFRM
O=C([O-])[C@@H]1CSc2c(-c3cn(Cc4ccc([N+](=O)[O-])cc4)nn3)c(Cc3cccc4ccccc43)c(Br)c(=O)n21	ZINC000084712600	562750826	/nfs/dbraw/zinc/75/08/26/562750826.db2.gz	LYVUPHHXYGSZQX-QHCPKHFHSA-N	-1	0	618.469	5.301	1	5		KKBFRM
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](C[NH+]1CCCC1)c1ccc(NC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1	ZINC000095539773	562755275	/nfs/dbraw/zinc/75/52/75/562755275.db2.gz	XJOLOTRJMYOCGB-PSXMRANNSA-N	-1	0	795.745	8.922	1	5		KKBFRM
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](CC)(CC)COP(=O)([O-])[O-])c(I)c1	ZINC000095539914	562755351	/nfs/dbraw/zinc/75/53/51/562755351.db2.gz	VOIJUEILEUCUJC-UHFFFAOYSA-O	-1	0	756.332	6.518	1	5		KKBFRM
COc1cc2c(c(-c3cc(O)c4c(O)c5oc6c(C(=O)[O-])cc(C)cc6c(=O)c5c(O)c4c3OC)c1)C[C@@H](C)OC2=O	ZINC000095576060	562770533	/nfs/dbraw/zinc/77/05/33/562770533.db2.gz	GBFOEXMORHPKOK-GFCCVEGCSA-N	-1	0	572.522	5.008	1	5		KKBFRM
COc1cc2c(c(-c3cc(O)c4c(O)c5oc6c(C(=O)[O-])cc(C)cc6c(=O)c5c(OC)c4c3OC)c1)C[C@@H](C)OC2=O	ZINC000095579465	562771578	/nfs/dbraw/zinc/77/15/78/562771578.db2.gz	LERCZBSIEBJUJE-CYBMUJFWSA-N	-1	0	586.549	5.311	1	5		KKBFRM
O=c1c2c([n-]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C=C(c1ccc(F)cc1)C[C@H]2c1ccc(Cl)cc1	ZINC000096929729	562803143	/nfs/dbraw/zinc/80/31/43/562803143.db2.gz	RHGMVCSMXPXHBG-FQEVSTJZSA-N	-1	0	506.877	5.851	1	5		KKBFRM
CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(=O)O1	ZINC000100032349	562806216	/nfs/dbraw/zinc/80/62/16/562806216.db2.gz	ONQFXIPBCQAKLA-FUFSCUOVSA-N	-1	0	581.647	5.756	1	5		KKBFRM
COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])c2sc4ccccc4n23)cc1	ZINC000102162104	562812768	/nfs/dbraw/zinc/81/27/68/562812768.db2.gz	HOLXEMWCEUXOHZ-VWLOTQADSA-N	-1	0	595.677	6.974	1	5		KKBFRM
COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2sc4ccccc4n23)cc1	ZINC000102169406	562812836	/nfs/dbraw/zinc/81/28/36/562812836.db2.gz	OWVYDHGQWJRREQ-AREMUKBSSA-N	-1	0	568.670	7.205	1	5		KKBFRM
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1[N-]c1ncc(Br)cc1C(F)(F)F	ZINC000103280250	562823468	/nfs/dbraw/zinc/82/34/68/562823468.db2.gz	PCYZDVLNCVSXGE-UHFFFAOYSA-N	-1	0	509.544	6.095	1	5		KKBFRM
C[C@H](NC(=O)c1ccc2c(ccn2Cc2ccc(-c3ccc(C(=O)[O-])cc3)cc2)c1)c1ccc([N+](=O)[O-])cc1	ZINC000198564969	562872792	/nfs/dbraw/zinc/87/27/92/562872792.db2.gz	BOBPGICNSWQEMK-FQEVSTJZSA-N	-1	0	519.557	6.454	1	5		KKBFRM
O=c1c(-c2cccc(C(F)(F)F)c2)coc2cc3occ(-c4cccc(C(F)(F)F)c4)c(=O)c3c([O-])c12	ZINC000653905711	562917586	/nfs/dbraw/zinc/91/75/86/562917586.db2.gz	BKKGRXFXICAHKN-UHFFFAOYSA-N	-1	0	518.365	6.977	1	5		KKBFRM
CC=c1c(C)c2cc3nc(c(C=CC(=O)[O-])c3C)c3c4[nH]c(cc5[nH]c(cc1n2)c(C)c5CC)c(C)c4c(=O)c3C(=O)OC	ZINC000100774809	571819858	/nfs/dbraw/zinc/81/98/58/571819858.db2.gz	UYSUNDXMKIQRCS-WHWHIXRESA-N	-1	0	588.664	7.490	1	5	endogenous,in-man	KKBFRM
O=C([O-])COc1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc(s3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2s3)cc1	ZINC000027201738	561845185	/nfs/dbraw/zinc/84/51/85/561845185.db2.gz	MFQXHQAPYZHTKZ-UHFFFAOYSA-N	-1	0	722.891	12.468	1	5		KKBFRM
COc1ccc(SC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1	ZINC000027759350	561883763	/nfs/dbraw/zinc/88/37/63/561883763.db2.gz	QQQHBXRFOPXSPR-DFGWZGOOSA-N	-1	0	502.589	5.411	1	5		KKBFRM
O=C([O-])c1ccc(Oc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)cc1	ZINC000027875401	561888511	/nfs/dbraw/zinc/88/85/11/561888511.db2.gz	ZUSAIVYRNWWZKE-UHFFFAOYSA-N	-1	0	555.431	6.450	1	5		KKBFRM
COc1ccc(CN(CC[N@H+](C)CCCCCCNC(=O)c2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1	ZINC000028244096	561910655	/nfs/dbraw/zinc/91/06/55/561910655.db2.gz	MWJREWWGBRMMAS-UHFFFAOYSA-N	-1	0	728.846	7.301	1	5		KKBFRM
COc1ccc(CN(CC[N@H+](C)CCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1	ZINC000028244237	561910729	/nfs/dbraw/zinc/91/07/29/561910729.db2.gz	LOSCMRFIWFEQRR-UHFFFAOYSA-N	-1	0	672.738	5.741	1	5		KKBFRM
Cc1cc(Br)cc(C)c1Oc1cc([N-]c2ccc([N+](=O)[O-])cc2)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000053230894	562696689	/nfs/dbraw/zinc/69/66/89/562696689.db2.gz	STVHXOGWUWAAPP-UHFFFAOYSA-N	-1	0	503.265	6.326	1	5		KKBFRM
COc1ccc([N+](=O)[O-])c(C(=O)N[C@@H](Cn2cc(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)nn2)C(=O)[O-])c1	ZINC000072118177	562723431	/nfs/dbraw/zinc/72/34/31/562723431.db2.gz	HPHMEXANQGVQSO-RYFRVZFTSA-N	-1	0	539.633	5.040	1	5		KKBFRM
O=C([O-])c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cn1ccc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21	ZINC000072122961	562724629	/nfs/dbraw/zinc/72/46/29/562724629.db2.gz	APODCBJZVFWJPL-UHFFFAOYSA-N	-1	0	616.596	7.434	1	5		KKBFRM
C[C@H]1C=C2[C@@H]3C[C@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4cccc5c(=O)c6ccccc6[nH]c45)CC[C@]3(C)[C@@H]12	ZINC000082190718	562742584	/nfs/dbraw/zinc/74/25/84/562742584.db2.gz	MECZBSNJMGVBQV-DWTAWEMLSA-N	-1	0	691.953	10.339	1	5		KKBFRM
COc1cc(/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C(=O)N[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc(OC)c1OC	ZINC000095537510	562754413	/nfs/dbraw/zinc/75/44/13/562754413.db2.gz	YRHJTMJYBDEVGO-CCQXMUBFSA-N	-1	0	770.744	5.414	1	5		KKBFRM
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](C[NH+]1CCCC1)c1cccc(NC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c1	ZINC000095540574	562755810	/nfs/dbraw/zinc/75/58/10/562755810.db2.gz	BNQHZDZAQDLXCJ-BHVANESWSA-N	-1	0	795.745	8.922	1	5		KKBFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](Nc5ccc([N+](=O)[O-])c6c5NON6)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000095559103	562762652	/nfs/dbraw/zinc/76/26/52/562762652.db2.gz	AXRIMNKUKIINDK-SCZOYYPPSA-N	-1	0	556.704	6.190	1	5		KKBFRM
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)[N-]C(=O)CCc3ccccc3[N+](=O)[O-])cc2)cc1	ZINC000095590047	562775181	/nfs/dbraw/zinc/77/51/81/562775181.db2.gz	XRJPRMRAACSQDB-UHFFFAOYSA-N	-1	0	558.538	5.212	1	5		KKBFRM
CC(C)C[C@H](CC(=O)[C@H](Cc1ccc(OCC(=O)[O-])cc1)NC(=O)[C@H](CCC(=O)OCc1ccccc1)NC(=O)CCc1c2ccccc2cc2ccccc21)C(N)=O	ZINC000095613611	562786415	/nfs/dbraw/zinc/78/64/15/562786415.db2.gz	VCZNJJNFYOEJQW-OBJMGMJHSA-N	-1	0	801.937	6.232	1	5		KKBFRM
COc1cc(-c2c3ccc(n3)c(N3C(=O)CC[C@H]3C(=O)[O-])c3ccc(n3)c(-c3cc(OC)c(OC)c(OC)c3)c3ccc(cc4ccc2[nH]4)[nH]3)cc(OC)c1OC	ZINC000096914192	562800761	/nfs/dbraw/zinc/80/07/61/562800761.db2.gz	XEEUGBDNMCPNAZ-YTTGMZPUSA-N	-1	0	769.811	7.836	1	5		KKBFRM
O=c1c2c([n-]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C=C(c1ccc(F)cc1)C[C@@H]2c1ccc(Cl)cc1	ZINC000096929730	562803138	/nfs/dbraw/zinc/80/31/38/562803138.db2.gz	RHGMVCSMXPXHBG-HXUWFJFHSA-N	-1	0	506.877	5.851	1	5		KKBFRM
O=C([O-])c1c2sc3ccccc3n2c2cc(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000101146260	562809465	/nfs/dbraw/zinc/80/94/65/562809465.db2.gz	FBJFIBZGNZBQSD-PMERELPUSA-N	-1	0	625.106	6.839	1	5		KKBFRM
CC(C)(C)NC(=O)[C@@H]1c2ccccc2CCN1c1cc2c(cc1[N+](=O)[O-])c(=O)c(C(=O)[O-])c1sc3ccccc3n12	ZINC000101148339	562809503	/nfs/dbraw/zinc/80/95/03/562809503.db2.gz	YSWDIZRVFBZRAV-VWLOTQADSA-N	-1	0	570.627	5.292	1	5		KKBFRM
O=[N+]([O-])c1ccc(-c2csc([N-]c3nc(Nc4ccc(Cl)cc4)nc(Nc4ccc(Cl)cc4)n3)n2)cc1	ZINC000103203209	562816219	/nfs/dbraw/zinc/81/62/19/562816219.db2.gz	OTMXKKXQNJGUQH-UHFFFAOYSA-N	-1	0	551.419	7.441	1	5		KKBFRM
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](OCc5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118919815	562830862	/nfs/dbraw/zinc/83/08/62/562830862.db2.gz	PBYJQGNLZSMBHK-WTQFSRFHSA-N	-1	0	584.754	5.727	1	5		KKBFRM
O=C1C[C@H](c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc([O-])c21	ZINC000150612311	562848583	/nfs/dbraw/zinc/84/85/83/562848583.db2.gz	KNTLMZMLDZRGAX-HSZRJFAPSA-N	-1	0	740.434	8.354	1	5		KKBFRM
CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000211323365	562877101	/nfs/dbraw/zinc/87/71/01/562877101.db2.gz	KTFJQBUGIWKFON-APGVRMINSA-N	-1	0	749.242	5.905	1	5		KKBFRM
Cc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(N2N=C(c3ccco3)C[C@H]2c2c3ccccc3cc3ccccc32)cc1	ZINC000473124843	562899683	/nfs/dbraw/zinc/89/96/83/562899683.db2.gz	XIGWXYBEEUFBQB-YTTGMZPUSA-N	-1	0	600.700	7.761	1	5		KKBFRM
O=c1c(-c2ccc(OC(F)(F)F)cc2)coc2c1c([O-])cc1occ(-c3ccc(OC(F)(F)F)cc3)c(=O)c12	ZINC000653916389	562917904	/nfs/dbraw/zinc/91/79/04/562917904.db2.gz	NCTKSPZGFPNQBI-UHFFFAOYSA-N	-1	0	550.363	6.736	1	5		KKBFRM
O=C([O-])c1ccc(-c2cc(F)c(OCC(=O)NC(c3ccccc3)(c3ccccc3)c3ccccc3)c([N+](=O)[O-])c2)cc1	ZINC000003936961	561688624	/nfs/dbraw/zinc/68/86/24/561688624.db2.gz	OTYIPHLVBZIZBW-UHFFFAOYSA-N	-1	0	576.580	6.586	1	5		KKBFRM
O=C1CS[C@@]2(CC(/C=C/c3ccccc3[N+](=O)[O-])=NN2c2cccc(S(=O)(=O)[O-])c2)N1c1nc2ccccc2s1	ZINC000006009747	561701701	/nfs/dbraw/zinc/70/17/01/561701701.db2.gz	MVHPNXHEMLKYEB-JYSHFMIGSA-N	-1	0	593.668	5.165	1	5		KKBFRM
O=C([O-])c1cccc(N(Cc2ccccc2)S(=O)(=O)c2ccc(NNC(=S)NCCc3c[nH]c4ccccc34)c([N+](=O)[O-])c2)c1	ZINC000027845204	561885561	/nfs/dbraw/zinc/88/55/61/561885561.db2.gz	HOYZXVLYHJAWOL-UHFFFAOYSA-N	-1	0	644.735	5.204	1	5		KKBFRM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)nc21	ZINC000028867417	561973558	/nfs/dbraw/zinc/97/35/58/561973558.db2.gz	IBDXIFKTSHVGQD-RUZDIDTESA-N	-1	0	576.053	5.323	1	5		KKBFRM
COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)cc1	ZINC000040873564	562081812	/nfs/dbraw/zinc/08/18/12/562081812.db2.gz	MLEXCHWQAQNKFJ-RUZDIDTESA-N	-1	0	529.593	5.643	1	5		KKBFRM
COc1cc(OC)c2c(c1)c(-c1c(OC)cc3cc4oc(C)cc(O)c-4c(=O)c3c1OC)c([O-])c1c(=O)cc(C)oc12	ZINC000044306194	562653659	/nfs/dbraw/zinc/65/36/59/562653659.db2.gz	YVLPJBAIVAPEFU-UHFFFAOYSA-N	-1	0	570.550	5.935	1	5	in-vitro	KKBFRM
O=C([O-])c1ccc(OCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CCNS(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1	ZINC000049841164	562688067	/nfs/dbraw/zinc/68/80/67/562688067.db2.gz	UAKCRJDDOKDASW-UHFFFAOYSA-N	-1	0	724.235	7.822	1	5		KKBFRM
O=C([O-])c1ccc(OCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CCNS(=O)(=O)Cc2ccccc2[N+](=O)[O-])cc1	ZINC000049898845	562692921	/nfs/dbraw/zinc/69/29/21/562692921.db2.gz	YAZYLBCYNOQGSJ-UHFFFAOYSA-N	-1	0	724.235	7.822	1	5		KKBFRM
COc1ccc(-c2oc3cc(O)c(C(=O)[O-])cc3c2-c2cn(CCCC(=O)Nc3ccc([N+](=O)[O-])c4ccccc34)nn2)cc1	ZINC000066101071	562711334	/nfs/dbraw/zinc/71/13/34/562711334.db2.gz	IUXMKMPHTAJRLN-UHFFFAOYSA-N	-1	0	607.579	6.251	1	5		KKBFRM
O=C([O-])c1ccc(Nc2nc(NC(=O)Nc3ccc(Cl)c(Cl)c3)nc3ccc([N+](=O)[O-])cc32)cc1	ZINC000071297108	562717724	/nfs/dbraw/zinc/71/77/24/562717724.db2.gz	VLKDMPKIFYJBHK-UHFFFAOYSA-N	-1	0	513.297	5.931	1	5		KKBFRM
O=C([O-])CCNc1nc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccc([N+](=O)[O-])cc21	ZINC000071318324	562718446	/nfs/dbraw/zinc/71/84/46/562718446.db2.gz	SEZGRFIJJBUMOG-UHFFFAOYSA-N	-1	0	503.359	5.074	1	5		KKBFRM
CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000071418505	562720180	/nfs/dbraw/zinc/72/01/80/562720180.db2.gz	OAPAKBQVPSZMLI-LWCIIODOSA-N	-1	0	510.678	5.479	1	5		KKBFRM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cccc(-c2c(O)ccc3cc(-c4cccc(O)c4)ccc32)c1	ZINC000084653932	562747046	/nfs/dbraw/zinc/74/70/46/562747046.db2.gz	DLRAMIGUNIVXQM-UHFFFAOYSA-N	-1	0	512.543	6.294	1	5		KKBFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](Nc5ccc([N+](=O)[O-])c6c5NON6)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000095563964	562764112	/nfs/dbraw/zinc/76/41/12/562764112.db2.gz	GUKINKOSWLNINX-FBYKQYCXSA-N	-1	0	556.704	6.190	1	5		KKBFRM
O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])o1	ZINC000102365959	562813226	/nfs/dbraw/zinc/81/32/26/562813226.db2.gz	RZOLBFBPRVITPM-CHAGWJKLSA-N	-1	0	519.485	5.742	1	5		KKBFRM
O=[N+]([O-])c1ccc(Nc2nc([N-]c3nc(-c4ccc([N+](=O)[O-])cc4)cs3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1	ZINC000103204277	562816338	/nfs/dbraw/zinc/81/63/38/562816338.db2.gz	DRXZPQQJAYIOHO-UHFFFAOYSA-N	-1	0	572.523	5.951	1	5		KKBFRM
Cc1cccc(Nc2nc(Nc3cccc(C)c3)nc(SC(=S)[N-]c3ccc([N+](=O)[O-])cc3)n2)c1	ZINC000103295196	562824458	/nfs/dbraw/zinc/82/44/58/562824458.db2.gz	XNOFUOQWCNNIDN-UHFFFAOYSA-N	-1	0	503.613	6.373	1	5		KKBFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](OCc5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000118919817	562830877	/nfs/dbraw/zinc/83/08/77/562830877.db2.gz	XRDNRVRGJIOQLM-DKUBXRKGSA-N	-1	0	543.701	5.581	1	5		KKBFRM
O=[N+]([O-])c1ccc(-c2csc([N-]c3nc(Nc4ccc(Br)cc4)nc(Nc4ccc(Br)cc4)n3)n2)cc1	ZINC000150584594	562845748	/nfs/dbraw/zinc/84/57/48/562845748.db2.gz	FDPPTMQPMAAQOV-UHFFFAOYSA-N	-1	0	640.321	7.659	1	5		KKBFRM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cccc(-n3ccc4c3cccc4-c3ccc(C(F)(F)F)cc3)c2)c1	ZINC000169307537	562853858	/nfs/dbraw/zinc/85/38/58/562853858.db2.gz	AKAGQDKIIOVNKF-UHFFFAOYSA-N	-1	0	537.519	7.025	1	5		KKBFRM
COc1cc2c(c3oc4ccccc4/c(=N\[O-])c13)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)[C@@H](OC(=O)[C@@]13CC[C@@](C)(C(=O)O1)C3(C)C)C(C)(C)O2	ZINC000195436809	562871861	/nfs/dbraw/zinc/87/18/61/562871861.db2.gz	OMCVPGKULQGQIO-IXSZTPTRSA-N	-1	0	717.768	5.795	1	5		KKBFRM
Cc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(N2N=C(c3cc4ccccc4oc3=O)C[C@@H]2c2c3ccccc3cc3ccccc32)cc1	ZINC000473118046	562899259	/nfs/dbraw/zinc/89/92/59/562899259.db2.gz	KLRZKYAMXPXPPA-PSXMRANNSA-N	-1	0	678.770	8.274	1	5		KKBFRM
O=C([N-]S(=O)(=O)c1ccc(N2N=C(c3ccco3)C[C@@H]2c2c3ccccc3cc3ccccc32)cc1)NCc1ccccc1	ZINC000473124036	562899581	/nfs/dbraw/zinc/89/95/81/562899581.db2.gz	WCTSQYWYLDTVID-JGCGQSQUSA-N	-1	0	600.700	7.130	1	5		KKBFRM
CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C=O)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@H](CCC(=O)[O-])[C@@H]3C	ZINC000085599272	574411166	/nfs/dbraw/zinc/41/11/66/574411166.db2.gz	PROPHBCDMQAJMH-NJYKBQSOSA-N	-1	0	606.679	6.432	1	5	endogenous,in-man	KKBFRM
CCCCOC(=O)[N-]S(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc(CC)c2C(=O)OC)c([N+](=O)[O-])c1	ZINC000026152501	561767753	/nfs/dbraw/zinc/76/77/53/561767753.db2.gz	BYGLUGHFELDJQW-UHFFFAOYSA-N	-1	0	586.667	5.023	1	5		KKBFRM
O=C([O-])COc1c(Br)cc(-c2c3c4ccccc4sc3c(Br)c3ccccc32)cc1Br	ZINC000026945850	561828420	/nfs/dbraw/zinc/82/84/20/561828420.db2.gz	BOOMNQMMZXXWGF-UHFFFAOYSA-N	-1	0	621.144	8.626	1	5		KKBFRM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@H]1C[C@H](Oc2cccc(-c3cccc([N+](=O)[O-])c3)c2)C[C@H]1C(=O)CC1(C(=O)[O-])CC1)C(C)C)C1CCCCC1	ZINC000028477649	561928580	/nfs/dbraw/zinc/92/85/80/561928580.db2.gz	ZDDIOMGEENRVQN-RITFSESDSA-N	-1	0	689.806	5.654	1	5		KKBFRM
CC[C@H](Oc1cccc(CN(CCCOc2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)c1)C(=O)[O-]	ZINC000028900784	561979842	/nfs/dbraw/zinc/97/98/42/561979842.db2.gz	DFSUAAZDVIJKSS-DEOSSOPVSA-N	-1	0	505.527	5.454	1	5		KKBFRM
CCCc1cc(=O)c2c(cc3c(Oc4c(O)cc(OC)c5c4cc4oc(CCC)cc(=O)c4c5OC)c([O-])cc(OC)c3c2OC)o1	ZINC000028974893	561986427	/nfs/dbraw/zinc/98/64/27/561986427.db2.gz	JBNOXTFOMBSBBS-UHFFFAOYSA-N	-1	0	642.657	7.349	1	5		KKBFRM
C[C@H]1COc2c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000029128330	562000788	/nfs/dbraw/zinc/00/07/88/562000788.db2.gz	GOBKLWRPUGDESX-XDHUDOTRSA-N	-1	0	593.011	5.265	1	5		KKBFRM
C[C@@H]1COc2c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000029128329	562000875	/nfs/dbraw/zinc/00/08/75/562000875.db2.gz	GOBKLWRPUGDESX-OSPHWJPCSA-N	-1	0	593.011	5.265	1	5		KKBFRM
Cc1onc(-c2ccc(CC(=O)[O-])cc2Cl)c1COCCOc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000037866926	562062364	/nfs/dbraw/zinc/06/23/64/562062364.db2.gz	AYOXOSLQDVPREQ-UHFFFAOYSA-N	-1	0	514.840	5.453	1	5		KKBFRM
COc1cc(OC)c2c([O-])c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5c(c(O)c4c3OC)C(=O)C[C@@](C)(O)O5)c2c1	ZINC000085546865	560070556	/nfs/dbraw/zinc/07/05/56/560070556.db2.gz	XQLGSHUQZMPBGG-YTTGMZPUSA-N	-1	0	588.565	5.194	1	5	endogenous,in-man	KKBFRM
O=C([O-])c1ccc(OCCc2c(CCNS(=O)(=O)Cc3ccccc3)c3cc([N+](=O)[O-])ccc3n2C(c2ccccc2)c2ccccc2)cc1	ZINC000049778240	562681062	/nfs/dbraw/zinc/68/10/62/562681062.db2.gz	QEZLCVHSYADGJW-UHFFFAOYSA-N	-1	0	689.790	7.169	1	5		KKBFRM
O=C([O-])c1ccc(OCCc2c3cc([N+](=O)[O-])ccc3n(C(c3ccccc3)c3ccccc3)c2CCNS(=O)(=O)Cc2ccccc2)cc1	ZINC000049942499	562695525	/nfs/dbraw/zinc/69/55/25/562695525.db2.gz	QHDUXLQDEWBAID-UHFFFAOYSA-N	-1	0	689.790	7.169	1	5		KKBFRM
O=C([O-])c1ccc(Nc2nc(NC(=O)Nc3ccc(C(F)(F)F)cc3)nc3ccc([N+](=O)[O-])cc32)cc1	ZINC000071329345	562718880	/nfs/dbraw/zinc/71/88/80/562718880.db2.gz	QOJRLDREZRHZPS-UHFFFAOYSA-N	-1	0	512.404	5.643	1	5		KKBFRM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc43)c2)cc1	ZINC000084653934	562747130	/nfs/dbraw/zinc/74/71/30/562747130.db2.gz	CJPPUTUNHZPJHQ-UHFFFAOYSA-N	-1	0	512.543	6.294	1	5		KKBFRM
CC(=O)Oc1ccc(/C=C/C(=O)Nc2cccc3c2cccc3S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1OC(C)=O	ZINC000098085031	562805771	/nfs/dbraw/zinc/80/57/71/562805771.db2.gz	YIROMWHLQRCSFL-FYWRMAATSA-N	-1	0	589.582	5.051	1	5		KKBFRM
CCCC1(CCc2ccccc2)OC(=O)C([C@H](CC)c2cccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(=O)O1	ZINC000100032343	562806261	/nfs/dbraw/zinc/80/62/61/562806261.db2.gz	ONQFXIPBCQAKLA-GIGWZHCTSA-N	-1	0	581.647	5.756	1	5		KKBFRM
COc1cc(CO[C@@H]2CC[C@@]3(C)[C@H](C[C@@H](O)[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]5(C)[C@@H](O)C[C@@H]43)C2)c([N+](=O)[O-])cc1OC	ZINC000139131902	562832397	/nfs/dbraw/zinc/83/23/97/562832397.db2.gz	QFZFNKJOXGSXTB-DMZNFOAQSA-N	-1	0	603.753	5.599	1	5		KKBFRM
O=C([O-])c1cc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)ccc1-c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000205070023	562874936	/nfs/dbraw/zinc/87/49/36/562874936.db2.gz	PAVXUBAPGJCFRR-UHFFFAOYSA-N	-1	0	505.766	7.711	1	5		KKBFRM
CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000211253815	562877058	/nfs/dbraw/zinc/87/70/58/562877058.db2.gz	DQGDJLJBMQEHPI-KEMSXFRGSA-N	-1	0	788.279	6.386	1	5		KKBFRM
CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000211329125	562877075	/nfs/dbraw/zinc/87/70/75/562877075.db2.gz	IVYZUCJQHVXRQI-RGRQWMLTSA-N	-1	0	793.693	6.014	1	5		KKBFRM
O=C([N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)N[C@@H](Cc2ccc(-c3ccc(Cl)cc3)cc2)C1=O	ZINC000473151254	562901634	/nfs/dbraw/zinc/90/16/34/562901634.db2.gz	OQKABKQHXVJGKK-XCZPVHLTSA-N	-1	0	667.527	5.148	1	5		KKBFRM
C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000474608452	562905513	/nfs/dbraw/zinc/90/55/13/562905513.db2.gz	MALBMSTYSJBKNL-JFDOVZFRSA-N	-1	0	524.561	5.522	1	5		KKBFRM
Cn1c2c(O)cccc2c([O-])c2c(=O)cc(O)c(C=C[C@@]3(C)COc4c(ccc5c(=O)c6c(O)cc7c(c6n(C)c54)C=CC(C)(C)O7)O3)c1-2	ZINC000095911751	291989638	/nfs/dbraw/zinc/98/96/38/291989638.db2.gz	PAUHEDRJXMTAAA-KFULNLPKSA-N	-1	0	660.679	5.947	1	5	biogenic,in-vitro	KKBFRM
O=C(Nc1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2)cc1)c1c2ccccc2nc2ccccc21	ZINC000005579234	561696700	/nfs/dbraw/zinc/69/67/00/561696700.db2.gz	FCPSWSQUMZFULI-UHFFFAOYSA-N	-1	0	519.586	5.627	1	5		KKBFRM
O=C([O-])c1ccc(CNc2ccc([N+](=O)[O-])c(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c2)cc1	ZINC000013589482	561721335	/nfs/dbraw/zinc/72/13/35/561721335.db2.gz	QBOMPWCTCKLFIO-UHFFFAOYSA-N	-1	0	500.477	5.251	1	5		KKBFRM
O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1Cc2c([nH]c3ccccc3c2=O)[C@@H]1c1ccc2c(c1)OCO2	ZINC000027440964	561860731	/nfs/dbraw/zinc/86/07/31/561860731.db2.gz	BYZNVDZRIPNYSS-MHZLTWQESA-N	-1	0	521.485	5.170	1	5		KKBFRM
CSc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1	ZINC000027752748	561883353	/nfs/dbraw/zinc/88/33/53/561883353.db2.gz	TXUSMUFYBFYEOX-DFGWZGOOSA-N	-1	0	502.589	5.411	1	5		KKBFRM
O=C([O-])c1ccc(CNc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)cc1	ZINC000027864475	561887580	/nfs/dbraw/zinc/88/75/80/561887580.db2.gz	PKKNCFPBAVZQJW-UHFFFAOYSA-N	-1	0	568.474	6.269	1	5		KKBFRM
O=C([O-])[C@H]1CCCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)C1	ZINC000027879712	561888904	/nfs/dbraw/zinc/88/89/04/561888904.db2.gz	JKOOLGQGPGQIPC-HNNXBMFYSA-N	-1	0	546.468	5.260	1	5		KKBFRM
CCCn1c(SCc2cc([N+](=O)[O-])ccc2OC)nc2cc(NC(=O)NC(C)(C)C)cc(C(=O)[O-])c21	ZINC000028525294	561931181	/nfs/dbraw/zinc/93/11/81/561931181.db2.gz	VUGSKLGFXZHSTK-UHFFFAOYSA-N	-1	0	515.592	5.274	1	5		KKBFRM
COc1c(N2CCN([C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c(F)c([N+](=O)[O-])c2c(=O)c(C(=O)[O-])cn(C3CC3)c12	ZINC000029123465	561996796	/nfs/dbraw/zinc/99/67/96/561996796.db2.gz	AQGXTLILNHITKU-VWLOTQADSA-N	-1	0	607.038	5.656	1	5		KKBFRM
COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)cc1	ZINC000029123712	561996952	/nfs/dbraw/zinc/99/69/52/561996952.db2.gz	OAHKIPKYPDUCHG-HSZRJFAPSA-N	-1	0	577.609	5.791	1	5		KKBFRM
COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)cc1	ZINC000040873566	562081786	/nfs/dbraw/zinc/08/17/86/562081786.db2.gz	MLEXCHWQAQNKFJ-VWLOTQADSA-N	-1	0	529.593	5.643	1	5		KKBFRM
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)OC)c(CCC(=O)[O-])c4C)c(C)c3C=C	ZINC000008551707	560209342	/nfs/dbraw/zinc/20/93/42/560209342.db2.gz	UQTUZBGPJOOSQY-UHFFFAOYSA-N	-1	0	576.697	7.512	1	5	in-vitro	KKBFRM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc21	ZINC000044281094	562652986	/nfs/dbraw/zinc/65/29/86/562652986.db2.gz	WOYHVLDENCIVMO-MUUNZHRXSA-N	-1	0	575.065	5.928	1	5		KKBFRM
O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000044307570	562654023	/nfs/dbraw/zinc/65/40/23/562654023.db2.gz	JEGHIODKJOMECZ-HKBQPEDESA-N	-1	0	613.045	6.301	1	5		KKBFRM
O=C([O-])C1CCN(c2cc(N3CCN(c4c([N+](=O)[O-])ccc(C(F)(F)F)c4[N+](=O)[O-])CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1	ZINC000049760061	562676114	/nfs/dbraw/zinc/67/61/14/562676114.db2.gz	VPEHMIIVDPKQOD-UHFFFAOYSA-N	-1	0	636.462	5.076	1	5		KKBFRM
CCCC[C@@H](Sc1nc(OCCc2ccc([N+](=O)[O-])cc2)cc(OCCc2ccc([N+](=O)[O-])cc2)n1)C(=O)[O-]	ZINC000053298804	562697530	/nfs/dbraw/zinc/69/75/30/562697530.db2.gz	CCDHGQMCZJIGRS-JOCHJYFZSA-N	-1	0	556.597	5.272	1	5		KKBFRM
O=c1c2ccccc2c2cc(C([O-])(C(F)(F)F)C(F)(F)F)ccc2n1Cc1ccc2ccccc2c1	ZINC000071315842	562717754	/nfs/dbraw/zinc/71/77/54/562717754.db2.gz	SNUBGTSSORCULQ-UHFFFAOYSA-N	-1	0	501.426	6.668	1	5		KKBFRM
C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c5c(=O)n(C1CCCCC1)c4=O)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000072170129	562730282	/nfs/dbraw/zinc/73/02/82/562730282.db2.gz	DOMAEAJWUUXMTQ-LVXARBLLSA-N	-1	0	645.804	8.093	1	5		KKBFRM
O=c1c2ccc(O)cc2oc2c1c(O)c(-c1c(O)ccc3ccccc31)c([O-])c2-c1c(O)ccc2ccccc21	ZINC000072178627	562732111	/nfs/dbraw/zinc/73/21/11/562732111.db2.gz	KSIMGQLBHZWLOX-UHFFFAOYSA-N	-1	0	528.516	7.115	1	5		KKBFRM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc43)c2)c([N+](=O)[O-])c1	ZINC000084653935	562747086	/nfs/dbraw/zinc/74/70/86/562747086.db2.gz	GZVDERFVDSHSCO-UHFFFAOYSA-N	-1	0	557.540	6.202	1	5		KKBFRM
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1[C@H](Cc1ccc([N+](=O)[O-])cc1)Sc1ccc(OCC(=O)[O-])c(C)c1	ZINC000084709997	562750407	/nfs/dbraw/zinc/75/04/07/562750407.db2.gz	XBOIHFYIDHKKAV-DEOSSOPVSA-N	-1	0	588.629	7.893	1	5		KKBFRM
O=C([O-])C1=C(CSc2ccc(NC(=O)c3cc4c(ccc5ccccc54)oc3=O)cc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12	ZINC000095594799	562776543	/nfs/dbraw/zinc/77/65/43/562776543.db2.gz	JPARAOKFMNMODE-AKGWNBJDSA-N	-1	0	683.789	5.333	1	5		KKBFRM
Cc1oc2cc3sc4ccccc4c3c(-c3cc(I)c(O[C@H](Cc4ccccc4)C(=O)[O-])c(I)c3)c2c1C	ZINC000095613365	562786256	/nfs/dbraw/zinc/78/62/56/562786256.db2.gz	HPFPSGLWBHMGHX-XMMPIXPASA-N	-1	0	744.388	9.368	1	5		KKBFRM
O=C([O-])c1c2sc3ccccc3n2c2cc(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c(F)cc2c1=O	ZINC000101144680	562809441	/nfs/dbraw/zinc/80/94/41/562809441.db2.gz	YKMNUNYUQBSOKF-UHFFFAOYSA-N	-1	0	563.010	5.643	1	5		KKBFRM
CCCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)cc1	ZINC000103169396	562814736	/nfs/dbraw/zinc/81/47/36/562814736.db2.gz	GJNCCIYTXLBJDU-WWNGRIQCSA-N	-1	0	532.574	5.775	1	5		KKBFRM
CCCCc1nnc(SCc2ccccc2[N+](=O)[O-])n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1	ZINC000103214424	562816943	/nfs/dbraw/zinc/81/69/43/562816943.db2.gz	IJEBBPAASLZULC-UHFFFAOYSA-N	-1	0	569.651	5.302	1	5		KKBFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](OCc5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118919847	562830864	/nfs/dbraw/zinc/83/08/64/562830864.db2.gz	KNEAGOHBCJMDEI-IPXWIMSOSA-N	-1	0	527.702	6.611	1	5		KKBFRM
O=C1C[C@@H](c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc([O-])c21	ZINC000150612309	562848550	/nfs/dbraw/zinc/84/85/50/562848550.db2.gz	KNTLMZMLDZRGAX-QHCPKHFHSA-N	-1	0	740.434	8.354	1	5		KKBFRM
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)c2ccc(C(=O)N[C@H](C)c3ccc([N+](=O)[O-])cc3)cc12	ZINC000169339857	562860498	/nfs/dbraw/zinc/86/04/98/562860498.db2.gz	IIJDFXNUWZTHIM-OAQYLSRUSA-N	-1	0	547.611	7.071	1	5	in-vitro	KKBFRM
Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)[O-])cc2)c2ccc(C(=O)NCc3ccccc3[N+](=O)[O-])cc12	ZINC000198621403	562872815	/nfs/dbraw/zinc/87/28/15/562872815.db2.gz	BCZRVDSWUCBXQS-UHFFFAOYSA-N	-1	0	533.584	6.510	1	5		KKBFRM
Cc1ccccc1NC(=O)[N-]S(=O)(=O)c1ccc(N2N=C(c3ccco3)C[C@@H]2c2c3ccccc3cc3ccccc32)cc1	ZINC000473124842	562899647	/nfs/dbraw/zinc/89/96/47/562899647.db2.gz	XIGWXYBEEUFBQB-JGCGQSQUSA-N	-1	0	600.700	7.761	1	5		KKBFRM
C[C@]12CC[C@@H]3c4ccc([O-])c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(-c2ccccc2)cc1	ZINC000474603296	562905229	/nfs/dbraw/zinc/90/52/29/562905229.db2.gz	BTDQRBVJMWSZDL-DLONEKPESA-N	-1	0	532.662	6.171	1	5		KKBFRM
O=c1c(-c2cccc(C(F)(F)F)c2)coc2c1c([O-])cc1occ(-c3cccc(C(F)(F)F)c3)c(=O)c12	ZINC000653870726	562916374	/nfs/dbraw/zinc/91/63/74/562916374.db2.gz	LYWBKDCRXOSDRY-UHFFFAOYSA-N	-1	0	518.365	6.977	1	5		KKBFRM
COc1cccc(CNc2ccc(CNC(=O)CO[C@@H]3C[C@H](C)CC[C@H]3C(C)C)cc2)c1Oc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000003926343	561686813	/nfs/dbraw/zinc/68/68/13/561686813.db2.gz	GJXBUWWIZSSAMP-YETRJBRWSA-N	-1	0	619.715	6.800	1	5		KKBFRM
O=C([O-])[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3c4ccccc4oc3c(Br)c3ccccc32)cc1Br	ZINC000003941517	561689347	/nfs/dbraw/zinc/68/93/47/561689347.db2.gz	WWEKHDAAECLWTK-RUZDIDTESA-N	-1	0	695.201	9.768	1	5		KKBFRM
O=C([O-])c1ccccc1Oc1ccc([N+](=O)[O-])cc1CNc1ccc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)c(C(F)(F)F)c1	ZINC000027862635	561887293	/nfs/dbraw/zinc/88/72/93/561887293.db2.gz	KXKIQPLIGRBCQM-UHFFFAOYSA-N	-1	0	660.571	8.062	1	5		KKBFRM
COc1ccc(CN(CC[N@H+](C)CCNC(=O)c2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1	ZINC000028248036	561910883	/nfs/dbraw/zinc/91/08/83/561910883.db2.gz	JUBIZZJGPDRTNO-UHFFFAOYSA-N	-1	0	672.738	5.741	1	5		KKBFRM
COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)cc1	ZINC000028868392	561973663	/nfs/dbraw/zinc/97/36/63/561973663.db2.gz	CYLPASQBKFXWIH-XMMPIXPASA-N	-1	0	530.581	5.038	1	5		KKBFRM
C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N1C[C@H](Oc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)[O-]	ZINC000029217193	562006688	/nfs/dbraw/zinc/00/66/88/562006688.db2.gz	JBOZISILCXWMLQ-MBYKYYSPSA-N	-1	0	630.698	5.061	1	5		KKBFRM
O=C([O-])CCNC(=O)c1ccc(CN(C(=O)Nc2cccc([N+](=O)[O-])c2)c2ccc(C3CCCCC3)cc2)cc1	ZINC000036351394	562058271	/nfs/dbraw/zinc/05/82/71/562058271.db2.gz	BCBSZTWGAUGXNY-UHFFFAOYSA-N	-1	0	544.608	6.086	1	5		KKBFRM
C=Cc1c(C)c2cc3nc(c4c5nc(cc6[nH]c(cc1[nH]2)c(C)c6CC)c(C)c5C(=O)[C@]4(O)C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000042804428	562088738	/nfs/dbraw/zinc/08/87/38/562088738.db2.gz	TXOKSKCKTYISQV-FHCXDJKBSA-N	-1	0	608.695	6.032	1	5		KKBFRM
C=Cc1c(C)c2cc3nc(c(C(=O)C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000049899478	562693143	/nfs/dbraw/zinc/69/31/43/562693143.db2.gz	DOINJEZQJSBRJI-AVRDEDQJSA-N	-1	0	638.721	6.617	1	5		KKBFRM
O=[N+]([O-])c1cc(Cl)c(Cl)cc1C1=C([O-])c2cc(Br)ccc2N(Cc2ccc(Br)cc2)S1(=O)=O	ZINC000072142537	562729548	/nfs/dbraw/zinc/72/95/48/562729548.db2.gz	OEUKYLBPJCKTQJ-NRFANRHFSA-N	-1	0	635.117	6.701	3	5		KKBFRM
O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cccc(-c3c(O)ccc4cc(-c5cccc(O)c5)ccc43)c2)c1	ZINC000084653933	562747140	/nfs/dbraw/zinc/74/71/40/562747140.db2.gz	ZQSAATAMFMCMHN-UHFFFAOYSA-N	-1	0	512.543	6.294	1	5		KKBFRM
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1[C@@H](Cc1ccc([N+](=O)[O-])cc1)Sc1ccc(OCC(=O)[O-])c(C)c1	ZINC000084709999	562750434	/nfs/dbraw/zinc/75/04/34/562750434.db2.gz	XBOIHFYIDHKKAV-XMMPIXPASA-N	-1	0	588.629	7.893	1	5		KKBFRM
O=c1c2c([n-]n1-c1ccc([N+](=O)[O-])cc1)C=C(c1ccc(F)cc1)C[C@@H]2c1ccc(Br)cc1	ZINC000096929728	562803127	/nfs/dbraw/zinc/80/31/27/562803127.db2.gz	VWOOWIJOBFDXSJ-JOCHJYFZSA-N	-1	0	506.331	6.052	1	5		KKBFRM
CCCC1(CCc2ccccc2)OC(=O)C([C@@H](CC)c2cccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(=O)O1	ZINC000100032341	562806250	/nfs/dbraw/zinc/80/62/50/562806250.db2.gz	ONQFXIPBCQAKLA-PWUYWRBVSA-N	-1	0	581.647	5.756	1	5		KKBFRM
C[N@H+]1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCNC(=S)Nc3ccc(-c4c5ccc([O-])cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)c3ccccc31)C2	ZINC000150594985	562846555	/nfs/dbraw/zinc/84/65/55/562846555.db2.gz	SDFVJNYZXNDMQD-PBROBROCSA-N	-1	0	744.874	6.440	1	5		KKBFRM
O=C1C[C@H](c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc([O-])c21	ZINC000150612316	562848561	/nfs/dbraw/zinc/84/85/61/562848561.db2.gz	PQQWNGBULDOTTM-LJQANCHMSA-N	-1	0	809.324	9.661	1	5		KKBFRM
CC1(C)CC[C@]2(CC(=O)N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000150613896	562848719	/nfs/dbraw/zinc/84/87/19/562848719.db2.gz	OULNIKZBAYUULR-QWNSIINOSA-N	-1	0	662.912	8.259	1	5		KKBFRM
O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cccc(-n3ccc4c3cccc4-c3ccc(C(F)(F)F)cc3)c2)cc1	ZINC000169307538	562853843	/nfs/dbraw/zinc/85/38/43/562853843.db2.gz	MZXCPWOMNDHPTO-UHFFFAOYSA-N	-1	0	537.519	7.025	1	5		KKBFRM
O=C([O-])c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O	ZINC000169308511	562854090	/nfs/dbraw/zinc/85/40/90/562854090.db2.gz	NDIIAIKTUPHSPP-UHFFFAOYSA-N	-1	0	501.517	6.164	1	5		KKBFRM
COc1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(N3N=C(c4ccco4)C[C@@H]3c3c4ccccc4cc4ccccc43)cc2)cc1	ZINC000473123250	562899563	/nfs/dbraw/zinc/89/95/63/562899563.db2.gz	UQPNRSLLJIXLGF-JGCGQSQUSA-N	-1	0	616.699	7.461	1	5		KKBFRM
C[C@]12CC[C@@H]3c4cc([N+](=O)[O-])c([O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1ccc(-c2ccccc2)cc1	ZINC000474605885	562905352	/nfs/dbraw/zinc/90/53/52/562905352.db2.gz	GPWXMRXOHJVIAK-ZKVCXLDKSA-N	-1	0	532.662	6.171	1	5		KKBFRM
CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C=O)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000100774811	571819812	/nfs/dbraw/zinc/81/98/12/571819812.db2.gz	PROPHBCDMQAJMH-AIRMCSRUSA-N	-1	0	606.679	6.432	1	5	endogenous,in-man	KKBFRM
CC[C@H]1O[C@@H](/C(C)=C/[C@H](C)/C=C/[C@H]2[C@@H](C)[C@@H]2/C=C/[C@@H]2O[C@H](CC(=O)[O-])C[C@H]([N+](C)(C)[O-])[C@H]2O)CC=C1C	ZINC000085599471	717137054	/nfs/dbraw/zinc/13/70/54/717137054.db2.gz	ZHYBGXNBTAWKIU-COTDPOAQSA-N	-1	0	517.707	5.013	1	5		KKBFRM
Cc1oc2cc3sc4ccccc4c3c(-c3cc(I)c(O[C@H](C)C(=O)[O-])c(I)c3)c2c1C	ZINC000003974960	561691899	/nfs/dbraw/zinc/69/18/99/561691899.db2.gz	SSRKUSZKMXQVTQ-CYBMUJFWSA-N	-1	0	668.290	8.146	1	5		KKBFRM
CN1c2cc3c(cc2N=C(c2ccc(C(=O)[O-])cc2)c2c4ccccc4c4ccccc4c21)C(C)(C)CCC3(C)C	ZINC000027421011	561857647	/nfs/dbraw/zinc/85/76/47/561857647.db2.gz	YWXDBEJAAQIVIG-UHFFFAOYSA-N	-1	0	538.691	9.291	1	5		KKBFRM
CCc1c(C)c2cc3[nH]c(cc4nc(c5c6nc(cc1[nH]2)c(C)c6C(=O)C5)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3C=O	ZINC000027554672	561869050	/nfs/dbraw/zinc/86/90/50/561869050.db2.gz	SABGEORRQZALFD-JXFKEZNVSA-N	-1	0	550.659	6.472	1	5		KKBFRM
COc1ccc(-c2c3oc4cc([N+](=O)[O-])ccc4c3n(Cc3ccccc3OC)c(=O)c2C(=O)[O-])cc1	ZINC000027706809	561878946	/nfs/dbraw/zinc/87/89/46/561878946.db2.gz	SBACFWNGSKLATN-UHFFFAOYSA-N	-1	0	500.463	5.087	1	5		KKBFRM
O=C([O-])c1ccccc1-c1ccc(-c2nc3ccc([N+](=O)[O-])cc3c(=O)n2Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)cc1	ZINC000028757896	561957115	/nfs/dbraw/zinc/95/71/15/561957115.db2.gz	DFHQOVAGGCOYTF-UHFFFAOYSA-N	-1	0	621.613	6.232	1	5		KKBFRM
CCN(CC)c1cc(C)c2nc3c4cc(OCCCC(=O)[O-])ccc4c(=O)c(Br)c-3sc2c1	ZINC000029123205	561996561	/nfs/dbraw/zinc/99/65/61/561996561.db2.gz	NIQMPIYALVYDHY-UHFFFAOYSA-N	-1	0	529.456	6.075	1	5		KKBFRM
COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2OC)cc1	ZINC000029123710	561996975	/nfs/dbraw/zinc/99/69/75/561996975.db2.gz	OAHKIPKYPDUCHG-QHCPKHFHSA-N	-1	0	577.609	5.791	1	5		KKBFRM
O=C([O-])CCCCC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])c1nc(-c2ccc3ccccc3c2)c[nH]1	ZINC000040879071	562082438	/nfs/dbraw/zinc/08/24/38/562082438.db2.gz	UIOMKOAGIVIELB-NRFANRHFSA-N	-1	0	522.583	5.193	1	5		KKBFRM
CC1(CN2C(=O)S/C(=C\c3ccc([N-]S(=O)(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)C2=O)CCCCC1	ZINC000049762160	562676360	/nfs/dbraw/zinc/67/63/60/562676360.db2.gz	FANMQRSNMHKZCR-BKUYFWCQSA-N	-1	0	583.610	6.421	1	5		KKBFRM
Cc1ccc(S(=O)(=O)[N-]c2cc([C@H]3[C@H]([N+](=O)[O-])[C@@H](c4ccccc4Br)CCN3Cc3cccnc3)ccc2O)cc1	ZINC000049946978	562695655	/nfs/dbraw/zinc/69/56/55/562695655.db2.gz	YYAOCCAAAXLVBD-TZFWCWEWSA-N	-1	0	637.556	6.035	1	5		KKBFRM
O=C([O-])Cn1cnc2c1nc(NCc1ccc(C3CCCCC3)cc1)nc2Oc1cccc([N+](=O)[O-])c1	ZINC000066100033	562711220	/nfs/dbraw/zinc/71/12/20/562711220.db2.gz	QGRVKPWIIXOXKU-UHFFFAOYSA-N	-1	0	502.531	5.271	1	5		KKBFRM
O=C([O-])c1ccc(Cn2cc(-c3ccc(-c4ccccc4COc4cc(C(F)(F)F)ccc4Cl)cc3)nn2)c([N+](=O)[O-])c1	ZINC000084710793	562750573	/nfs/dbraw/zinc/75/05/73/562750573.db2.gz	IKSPEUQZRJJPPT-UHFFFAOYSA-N	-1	0	608.960	7.518	1	5		KKBFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](Nc5ccc([N+](=O)[O-])c6c5NON6)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000095558978	562762565	/nfs/dbraw/zinc/76/25/65/562762565.db2.gz	AXRIMNKUKIINDK-PUSMEKGDSA-N	-1	0	556.704	6.190	1	5		KKBFRM
Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cc([N+](=O)[O-])c(N2CCC(C(=O)[O-])CC2)cc1Cl	ZINC000095581433	562772171	/nfs/dbraw/zinc/77/21/71/562772171.db2.gz	MYUQRUXXBPRYKK-UHFFFAOYSA-N	-1	0	551.024	6.387	1	5		KKBFRM
O=C([O-])[C@@H]1Cc2cc(I)c(OCc3ccc(C(F)(F)F)cc3)c(I)c2CN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000095606069	562781897	/nfs/dbraw/zinc/78/18/97/562781897.db2.gz	OEVKBFPVPFMFEK-FNNZQJQASA-N	-1	0	778.259	6.453	1	5		KKBFRM
O=C([O-])[C@@H]1Cc2cc(I)c(OCc3cccc(C(F)(F)F)c3)c(I)c2CN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000095612047	562785210	/nfs/dbraw/zinc/78/52/10/562785210.db2.gz	IOSSAAYKCDLWII-OUZREKFBSA-N	-1	0	778.259	6.453	1	5		KKBFRM
O=c1c2c([n-]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C=C(c1ccc(F)cc1)C[C@@H]2c1ccc(Br)cc1	ZINC000096929734	562803118	/nfs/dbraw/zinc/80/31/18/562803118.db2.gz	NXNFSMGZKNWGHP-HXUWFJFHSA-N	-1	0	551.328	5.960	1	5		KKBFRM
O=c1c2c([n-]n1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C=C(c1ccc(F)cc1)C[C@H]2c1ccc(Br)cc1	ZINC000096929733	562803134	/nfs/dbraw/zinc/80/31/34/562803134.db2.gz	NXNFSMGZKNWGHP-FQEVSTJZSA-N	-1	0	551.328	5.960	1	5		KKBFRM
O=c1c(-c2ccccc2)c([O-])c2ccc([N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000102208972	562812941	/nfs/dbraw/zinc/81/29/41/562812941.db2.gz	JGRIJLIBOGXMCX-UHFFFAOYSA-N	-1	0	516.517	5.178	1	5		KKBFRM
O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])o1	ZINC000102365951	562813206	/nfs/dbraw/zinc/81/32/06/562813206.db2.gz	RZOLBFBPRVITPM-JWIGPWBQSA-N	-1	0	519.485	5.742	1	5		KKBFRM
CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@@H]3SC(=O)[N-]C3=O)cc2)cc1	ZINC000103169284	562814776	/nfs/dbraw/zinc/81/47/76/562814776.db2.gz	LWROWIYVIJYLTF-BCGDRIGESA-N	-1	0	518.547	5.385	1	5		KKBFRM
O=[N+]([O-])c1ccc(-c2csc([N-]c3nc(Nc4ccc(F)c(Cl)c4)nc(Nc4ccc(F)c(Cl)c4)n3)n2)cc1	ZINC000103204273	562816348	/nfs/dbraw/zinc/81/63/48/562816348.db2.gz	KUKMJBJMIYRSGA-UHFFFAOYSA-N	-1	0	587.399	7.719	1	5		KKBFRM
O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])cc([O-])c12	ZINC000103291537	562824236	/nfs/dbraw/zinc/82/42/36/562824236.db2.gz	OTTJKPPMDSXKNA-UHFFFAOYSA-N	-1	0	504.329	5.499	1	5		KKBFRM
O=C1C[C@@H](c2ccc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc2)Oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c3[N+](=O)[O-])cc([O-])c21	ZINC000150612313	562848563	/nfs/dbraw/zinc/84/85/63/562848563.db2.gz	PQQWNGBULDOTTM-IBGZPJMESA-N	-1	0	809.324	9.661	1	5		KKBFRM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1cccc(-n2ccc3c2cccc3-c2ccc(C(F)(F)F)cc2)c1	ZINC000169307536	562853827	/nfs/dbraw/zinc/85/38/27/562853827.db2.gz	OONFZBRZWOTLPV-UHFFFAOYSA-N	-1	0	537.519	7.025	1	5		KKBFRM
O=C([O-])c1cn(Cc2ccc(F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O	ZINC000169308521	562854086	/nfs/dbraw/zinc/85/40/86/562854086.db2.gz	OSENISKCTMRQQR-UHFFFAOYSA-N	-1	0	537.497	6.443	1	5		KKBFRM
COc1ccc(-c2ccc(-c3nc(-c4ccc(Cl)c(Cl)c4)cs3)cc2C(=O)[O-])c([N+](=O)[O-])c1	ZINC000205070049	562874933	/nfs/dbraw/zinc/87/49/33/562874933.db2.gz	NTXJJIUAONRUHZ-UHFFFAOYSA-N	-1	0	501.347	7.066	1	5		KKBFRM
Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)[N-]S(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1	ZINC000211254044	562877042	/nfs/dbraw/zinc/87/70/42/562877042.db2.gz	KOYXUTSDUYAPIZ-NMUBOZGASA-N	-1	0	763.269	6.213	1	5		KKBFRM
C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)c(C)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000653882125	562916771	/nfs/dbraw/zinc/91/67/71/562916771.db2.gz	HPTPNWQZHHURON-AVRDEDQJSA-N	-1	0	610.711	7.048	1	5		KKBFRM
CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C=O)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@@H]3C	ZINC000100076290	571802257	/nfs/dbraw/zinc/80/22/57/571802257.db2.gz	PROPHBCDMQAJMH-UFPZPJHESA-N	-1	0	606.679	6.432	1	5	endogenous,in-man	KKBFRM
CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1n2)c(C=O)c6CC)c(C)c5c(=O)c4C(=O)OC)[C@@H](CCC(=O)[O-])[C@H]3C	ZINC000100774812	571819850	/nfs/dbraw/zinc/81/98/50/571819850.db2.gz	PROPHBCDMQAJMH-FVAKTVKYSA-N	-1	0	606.679	6.432	1	5	endogenous,in-man	KKBFRM
CC(C)=CCc1c([O-])c(CC=C(C)C)c2oc3oc4c(cc(O)c5c4[C@H](O)[C@@H](O)C(C)(C)O5)c3c(=O)c2c1O	ZINC000085756738	291911613	/nfs/dbraw/zinc/91/16/13/291911613.db2.gz	PMRKLKITLXQFHQ-RBJSKKJNSA-N	-1	0	536.577	5.392	1	5	biogenic,in-vitro	KKBFRM
O=C1CS[C@@]2(CC(/C=C/c3cccc([N+](=O)[O-])c3)=NN2c2cccc(S(=O)(=O)[O-])c2)N1c1nc2ccccc2s1	ZINC000006009744	561701688	/nfs/dbraw/zinc/70/16/88/561701688.db2.gz	VWXZODIKBLRMQB-GIPLCNRYSA-N	-1	0	593.668	5.165	1	5		KKBFRM
[O-]c1c(Br)cc(-c2c3c4ccccc4sc3c(Br)c3ccccc32)cc1Br	ZINC000026959662	561829551	/nfs/dbraw/zinc/82/95/51/561829551.db2.gz	COZBGFUHIPXOOR-UHFFFAOYSA-N	-1	0	563.108	8.868	1	5		KKBFRM
CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1c([N+](=O)[O-])cc(C)c(O)c1C(=O)[O-])[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C	ZINC000027547802	561867195	/nfs/dbraw/zinc/86/71/95/561867195.db2.gz	GRTOURSVHGCCJW-DQBJLQAUSA-N	-1	0	635.795	5.750	1	5		KKBFRM
CC(=O)N[C@H](C(=O)N[C@H](C(=O)[C@@H]1C[C@H](Oc2cccc(-c3cccc([N+](=O)[O-])c3)c2)C[C@H]1C(=O)CC1(C(=O)[O-])CC1)C(C)C)C1CCCCC1	ZINC000028477646	561928492	/nfs/dbraw/zinc/92/84/92/561928492.db2.gz	ZDDIOMGEENRVQN-OVRLWTIVSA-N	-1	0	689.806	5.654	1	5		KKBFRM
CSc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1	ZINC000036242452	562052106	/nfs/dbraw/zinc/05/21/06/562052106.db2.gz	TXUSMUFYBFYEOX-BPPDEHEISA-N	-1	0	502.589	5.411	1	5		KKBFRM
C[C@H](CS[C@@H](CCc1ccccc1[N+](=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-]	ZINC000036268471	562052531	/nfs/dbraw/zinc/05/25/31/562052531.db2.gz	MGJRCOWRBIRDII-GDJIYFAZSA-N	-1	0	551.064	7.503	1	5		KKBFRM
C[C@@H](CS[C@H](CCc1ccccc1[N+](=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-]	ZINC000036268473	562052543	/nfs/dbraw/zinc/05/25/43/562052543.db2.gz	MGJRCOWRBIRDII-HMILPKGGSA-N	-1	0	551.064	7.503	1	5		KKBFRM
O=C([O-])c1cn(-c2ccc(F)cc2)c2cc(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000044307573	562654030	/nfs/dbraw/zinc/65/40/30/562654030.db2.gz	JEGHIODKJOMECZ-WJOKGBTCSA-N	-1	0	613.045	6.301	1	5		KKBFRM
CCOC(=O)[C@H](Cc1cc([N+](=O)[O-])c(Oc2ccc(OC)c(Cc3ccc(OC)c(C(C)C)c3)c2)c([N+](=O)[O-])c1)[N-]C(=O)C(F)(F)F	ZINC000049917989	562694277	/nfs/dbraw/zinc/69/42/77/562694277.db2.gz	GDKDVSLQKDESOO-QHCPKHFHSA-N	-1	0	663.602	6.179	1	5		KKBFRM
O=C([O-])c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cn1ncc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc21	ZINC000072124591	562725077	/nfs/dbraw/zinc/72/50/77/562725077.db2.gz	JTXDREGUVFVPNY-UHFFFAOYSA-N	-1	0	617.584	6.829	1	5		KKBFRM
COc1ccc2cc(CCC(=O)C[C@H](Nc3ccc(S(=O)(=O)[N-]c4cc(C)on4)cc3)c3cccc([N+](=O)[O-])c3)ccc2c1	ZINC000073330450	562738127	/nfs/dbraw/zinc/73/81/27/562738127.db2.gz	FQPHYQSKNCIXFL-HKBQPEDESA-N	-1	0	614.680	6.599	1	5		KKBFRM
CCCCc1nc2ccc([N+](=O)[O-])cc2n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]c2onc(C)c2C)cc1	ZINC000084690503	562749584	/nfs/dbraw/zinc/74/95/84/562749584.db2.gz	PSQMXFUCTHDZBE-UHFFFAOYSA-N	-1	0	559.648	6.408	1	5		KKBFRM
Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1[C@@H](Cc1c2ccccc2cc2ccccc21)Sc1ccc(OCC(=O)[O-])c(C)c1	ZINC000084726558	562751321	/nfs/dbraw/zinc/75/13/21/562751321.db2.gz	PTSQRTVXWMJAOL-JGCGQSQUSA-N	-1	0	643.752	10.292	1	5		KKBFRM
COc1cc(C/C=C/c2ccccc2/C=C/C(=O)[O-])ccc1OCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000095555321	562761519	/nfs/dbraw/zinc/76/15/19/562761519.db2.gz	UUOCHUHUTLBSEF-QXAPVUDZSA-N	-1	0	519.510	5.356	1	5		KKBFRM
O=C(CCc1ccc(Oc2cc(Oc3ccc(Cl)cc3C3CCCCC3)cc([N+](=O)[O-])c2)cc1)NCCS(=O)(=O)[O-]	ZINC000095605824	562781719	/nfs/dbraw/zinc/78/17/19/562781719.db2.gz	VOACVRITUVWJSE-UHFFFAOYSA-N	-1	0	603.093	6.817	1	5		KKBFRM
O=c1c2c(oc([O-])c1[C@@H](c1cccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c1)C1CC1)CCCCCC2	ZINC000100764562	562807784	/nfs/dbraw/zinc/80/77/84/562807784.db2.gz	IRWZLCPCRDRYIO-XMMPIXPASA-N	-1	0	524.595	5.255	1	5		KKBFRM
O=C([O-])c1c2sc3ccccc3n2c2cc(N3CCC(n4c(=O)[nH]c5cc(Cl)ccc54)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000101145907	562809471	/nfs/dbraw/zinc/80/94/71/562809471.db2.gz	CENRCWOGSHCXFS-UHFFFAOYSA-N	-1	0	590.017	5.412	1	5		KKBFRM
O=C([O-])c1c2sc3ccccc3n2c2cc(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000101146263	562809526	/nfs/dbraw/zinc/80/95/26/562809526.db2.gz	FBJFIBZGNZBQSD-SSEXGKCCSA-N	-1	0	625.106	6.839	1	5		KKBFRM
CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1Cc1ccc(NC(=O)c2ccccc2-c2nn[nH]n2)cc1	ZINC000103214476	562816920	/nfs/dbraw/zinc/81/69/20/562816920.db2.gz	IVHIYOHUWNXHCH-UHFFFAOYSA-N	-1	0	569.651	5.302	1	5		KKBFRM
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1[N-]c1ncc(C(F)(F)F)cc1Br	ZINC000103280242	562823495	/nfs/dbraw/zinc/82/34/95/562823495.db2.gz	SAOXPNKDQWHMJJ-UHFFFAOYSA-N	-1	0	509.544	6.095	1	5		KKBFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OCc5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118919848	562830879	/nfs/dbraw/zinc/83/08/79/562830879.db2.gz	KNEAGOHBCJMDEI-LUBZBQSCSA-N	-1	0	527.702	6.611	1	5		KKBFRM
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OCc5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000118919818	562830880	/nfs/dbraw/zinc/83/08/80/562830880.db2.gz	XRDNRVRGJIOQLM-QCWWWFLGSA-N	-1	0	543.701	5.581	1	5		KKBFRM
O=C([O-])CCC(=O)OCC1(CO[C@]2(c3ccc(Cl)cc3)c3c(cccc3Cl)C(=O)N2Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000139988972	562832873	/nfs/dbraw/zinc/83/28/73/562832873.db2.gz	WGNURTQBXWVHDF-SSEXGKCCSA-N	-1	0	613.450	5.964	1	5	in-vivo	KKBFRM
O=c1c(I)cc2c(-c3cc(Cl)c(Cl)c(Cl)c3Cl)c3cc(I)c([O-])c(I)c3oc-2c1I	ZINC000150594841	562846545	/nfs/dbraw/zinc/84/65/45/562846545.db2.gz	PHLKQCKGXJMOMM-UHFFFAOYSA-N	-1	0	929.666	9.302	1	5		KKBFRM
C[N@H+]1[C@@H]2CCC[C@H]1C[C@H](NC(=O)c1nn(CCCCNC(=S)Nc3ccc(-c4c5ccc([O-])cc5oc5cc(=O)ccc4-5)c(C(=O)[O-])c3)c3ccccc31)C2	ZINC000150594987	562846567	/nfs/dbraw/zinc/84/65/67/562846567.db2.gz	MHNNUCFPEURPIX-OJXFFNQFSA-N	-1	0	758.901	6.830	1	5		KKBFRM
CC1(C)CC[C@]2(CC(=O)N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000150613901	562848732	/nfs/dbraw/zinc/84/87/32/562848732.db2.gz	OULNIKZBAYUULR-MQMCOEHGSA-N	-1	0	662.912	8.259	1	5		KKBFRM
O=C([O-])c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2c1=O	ZINC000169308513	562854100	/nfs/dbraw/zinc/85/41/00/562854100.db2.gz	HRAKBXWULKBXSZ-UHFFFAOYSA-N	-1	0	551.524	7.044	1	5		KKBFRM
O=C([N-]S(=O)(=O)c1ccc(N2N=C(c3ccco3)C[C@H]2c2c3ccccc3cc3ccccc32)cc1)NCc1ccccc1	ZINC000473124043	562899591	/nfs/dbraw/zinc/89/95/91/562899591.db2.gz	WCTSQYWYLDTVID-YTTGMZPUSA-N	-1	0	600.700	7.130	1	5		KKBFRM
Cc1cc(OCCOCCNc2ccc([N+](=O)[O-])c3nonc32)ccc1-c1cccc(COc2ccc(CCC(=O)[O-])c(F)c2)c1	ZINC000653895026	562917354	/nfs/dbraw/zinc/91/73/54/562917354.db2.gz	ODFZMHKCJNEZST-UHFFFAOYSA-N	-1	0	630.629	6.349	1	5		KKBFRM
COCCc1cc2nc1ccc1[nH]c(c3cc(CCOC)c(ccc4[nH]c2cc4CCOC)n3)c2c1ccc(C(=O)[O-])c2C(=O)OC	ZINC000026673782	561813239	/nfs/dbraw/zinc/81/32/39/561813239.db2.gz	OURQSEMEHWYCNI-UHFFFAOYSA-N	-1	0	636.705	6.075	1	5		KKBFRM
O=[P@@]([O-])(O)COc1c(Br)cc(-c2c3c4ccccc4sc3c(Br)c3ccccc32)cc1Br	ZINC000026945857	561828463	/nfs/dbraw/zinc/82/84/63/561828463.db2.gz	GDRABJKREORCGG-UHFFFAOYSA-N	-1	0	657.114	8.676	1	5		KKBFRM
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NCc1ccc(NCc2cc([N+](=O)[O-])ccc2Oc2ccccc2C(=O)[O-])cc1	ZINC000027075291	561834116	/nfs/dbraw/zinc/83/41/16/561834116.db2.gz	HUGMEDDMIOXSGE-YETRJBRWSA-N	-1	0	589.689	6.791	1	5		KKBFRM
CSc1ccc(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)c([N+](=O)[O-])c1	ZINC000027752756	561883416	/nfs/dbraw/zinc/88/34/16/561883416.db2.gz	TXUSMUFYBFYEOX-ZGVLTOMGSA-N	-1	0	502.589	5.411	1	5		KKBFRM
COc1cccc(CNc2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)c2)c1Oc1c(C(=O)[O-])cc(Cl)cc1[N+](=O)[O-]	ZINC000027866266	561887765	/nfs/dbraw/zinc/88/77/65/561887765.db2.gz	CYEFUGRUAVPCQA-UHFFFAOYSA-N	-1	0	725.042	8.724	1	5		KKBFRM
O=C([O-])[C@@H]1CCCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)C1	ZINC000027879705	561888899	/nfs/dbraw/zinc/88/88/99/561888899.db2.gz	JKOOLGQGPGQIPC-OAHLLOKOSA-N	-1	0	546.468	5.260	1	5		KKBFRM
C[C@@]([NH3+])(CCc1ccc(OCCCCCCCCCCCNc2ccc([N+](=O)[O-])c3nonc32)cc1)COP(=O)([O-])[O-]	ZINC000028566881	561936426	/nfs/dbraw/zinc/93/64/26/561936426.db2.gz	KPWIKEPVWRXDHZ-MUUNZHRXSA-N	-1	0	607.645	5.892	1	5		KKBFRM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)nc21	ZINC000028867414	561973579	/nfs/dbraw/zinc/97/35/79/561973579.db2.gz	IBDXIFKTSHVGQD-VWLOTQADSA-N	-1	0	576.053	5.323	1	5		KKBFRM
CC[C@@H](Oc1cccc(CN(CCCOc2cccc([N+](=O)[O-])c2)c2nc3ccccc3o2)c1)C(=O)[O-]	ZINC000028900780	561979893	/nfs/dbraw/zinc/97/98/93/561979893.db2.gz	DFSUAAZDVIJKSS-XMMPIXPASA-N	-1	0	505.527	5.454	1	5		KKBFRM
C[C@@H](OC(=O)c1cccc(Cl)c1)c1cccc2nc3c(cccc3C(=O)O[C@H](C)c3cccc4nc5c(cccc5C(=O)[O-])nc43)nc21	ZINC000029414457	562022623	/nfs/dbraw/zinc/02/26/23/562022623.db2.gz	VMSHRRXYUKAFQF-WOJBJXKFSA-N	-1	0	657.082	8.067	1	5		KKBFRM
C[C@@H](OC(=O)c1cccc2nc3c(cccc3[C@H](C)OC(=O)c3cccc(Cl)c3)nc21)c1cccc2nc3c(cccc3C(=O)[O-])nc21	ZINC000029414461	562022647	/nfs/dbraw/zinc/02/26/47/562022647.db2.gz	VMSHRRXYUKAFQF-VQTJNVASSA-N	-1	0	657.082	8.067	1	5		KKBFRM
CC(C)COc1c(C(F)(F)F)cc([N+](=O)[O-])c([N-]c2ncc(C(F)(F)F)cc2Cl)c1[N+](=O)[O-]	ZINC000031458355	562036224	/nfs/dbraw/zinc/03/62/24/562036224.db2.gz	VSIVXQQCJRHRLJ-UHFFFAOYSA-N	-1	0	502.755	6.367	1	5		KKBFRM
O=C([O-])c1cccc(-c2ccc(/C=c3\sc4n(c3=O)[C@H](c3cccc([N+](=O)[O-])c3)C3=C(N=4)c4ccccc4CC3)o2)c1	ZINC000049783641	562683167	/nfs/dbraw/zinc/68/31/67/562683167.db2.gz	LICNTIFELLNVBY-USDTVRPUSA-N	-1	0	575.602	5.185	1	5		KKBFRM
COc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)ccc1OCc1ccc(C(=O)[O-])cc1	ZINC000053312757	562697627	/nfs/dbraw/zinc/69/76/27/562697627.db2.gz	KLBPIXLVVMSXJK-QRVIBDJDSA-N	-1	0	520.519	5.117	1	5		KKBFRM
COc1cccc(Cn2ccc3cc(-c4ccc(OC(F)(F)F)cc4)ccc32)c1Oc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000072125788	562725240	/nfs/dbraw/zinc/72/52/40/562725240.db2.gz	RQQKKHRMAHENHL-UHFFFAOYSA-N	-1	0	578.499	7.663	1	5		KKBFRM
C[C@H]1C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)c4cccc5c(=O)c6ccccc6[nH]c45)CC[C@]3(C)[C@@H]12	ZINC000082190717	562742570	/nfs/dbraw/zinc/74/25/70/562742570.db2.gz	MECZBSNJMGVBQV-ZRDGBHGNSA-N	-1	0	691.953	10.339	1	5		KKBFRM
CC(C)(C)c1ccc(-c2c3ccc(n3)c(-c3ccc(OCC(=O)[O-])cc3)c3ccc(s3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2s3)cc1	ZINC000095607891	562783227	/nfs/dbraw/zinc/78/32/27/562783227.db2.gz	CYNDHXSGBQRQBF-UHFFFAOYSA-N	-1	0	778.999	13.766	1	5		KKBFRM
O=C([O-])[C@@H]1Cc2cc(I)c(OCc3ccc(Cl)cc3Cl)c(I)c2CN1C(=O)/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000095612028	562785188	/nfs/dbraw/zinc/78/51/88/562785188.db2.gz	BFYQEYJTDXDDFL-XMGLVOBQSA-N	-1	0	779.152	6.741	1	5		KKBFRM
O=C([O-])CCCC(=O)N1N=C(c2c(=O)[nH]c3ccc(Cl)cc3c2-c2ccccc2)C[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000096283785	562794959	/nfs/dbraw/zinc/79/49/59/562794959.db2.gz	PPMYIELVJFYZKP-XMMPIXPASA-N	-1	0	558.978	5.689	1	5		KKBFRM
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)[O-])c(O)c2)Cc2cccc([N+](=O)[O-])c2)cc1	ZINC000096284669	562795241	/nfs/dbraw/zinc/79/52/41/562795241.db2.gz	XIECAWZMGITCAZ-UHFFFAOYSA-N	-1	0	671.772	6.779	1	5		KKBFRM
COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2cc3c(cc2F)c(=O)c(C(=O)[O-])c2sc4ccccc4n23)cc1	ZINC000102169411	562812830	/nfs/dbraw/zinc/81/28/30/562812830.db2.gz	OWVYDHGQWJRREQ-SANMLTNESA-N	-1	0	568.670	7.205	1	5		KKBFRM
O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@H]1c1ccc([N+](=O)[O-])o1	ZINC000102365955	562813216	/nfs/dbraw/zinc/81/32/16/562813216.db2.gz	RZOLBFBPRVITPM-RKOGDMNLSA-N	-1	0	519.485	5.742	1	5		KKBFRM
CCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)cc1	ZINC000103169282	562814695	/nfs/dbraw/zinc/81/46/95/562814695.db2.gz	LWROWIYVIJYLTF-CRYHJCRISA-N	-1	0	518.547	5.385	1	5		KKBFRM
CCCOC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)c1ccc(Oc2ccc(C[C@H]3SC(=O)[N-]C3=O)cc2)cc1	ZINC000103169393	562814761	/nfs/dbraw/zinc/81/47/61/562814761.db2.gz	GJNCCIYTXLBJDU-NPWCAHBGSA-N	-1	0	532.574	5.775	1	5		KKBFRM
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OCc5ccccc5[N+](=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000118919816	562830878	/nfs/dbraw/zinc/83/08/78/562830878.db2.gz	PBYJQGNLZSMBHK-ZYGDJFFJSA-N	-1	0	584.754	5.727	1	5		KKBFRM
O=C([O-])c1cn(Cc2ccc(C(F)(F)F)cc2)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O	ZINC000169308522	562854094	/nfs/dbraw/zinc/85/40/94/562854094.db2.gz	YJMDAPVYCPLVJW-UHFFFAOYSA-N	-1	0	587.504	7.322	1	5		KKBFRM
CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000211259761	562877081	/nfs/dbraw/zinc/87/70/81/562877081.db2.gz	NNIQHJGGBLORQZ-APGVRMINSA-N	-1	0	862.583	7.321	1	5		KKBFRM
CCc1c(C)c2cc3nc(cc4[nH]c(c(C(=O)OC)c5nc(cc1[nH]2)c(C)c5C(=O)OC)c(CCC(=O)[O-])c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	ZINC000653891138	562917196	/nfs/dbraw/zinc/91/71/96/562917196.db2.gz	HSLGFSXHVUVDSX-FJOUAFLFSA-N	-1	0	750.805	5.914	1	5		KKBFRM
O=C([O-])[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3c4ccccc4sc3c(Br)c3ccccc32)cc1Br	ZINC000003993416	561693567	/nfs/dbraw/zinc/69/35/67/561693567.db2.gz	HNKQMVOZECJOHN-XMMPIXPASA-N	-1	0	711.269	10.237	1	5		KKBFRM
Cc1c(CCOc2ccc(C(=O)[O-])cc2)c2cc([N+](=O)[O-])ccc2n1C(c1ccccc1)c1ccccc1	ZINC000013678408	561724402	/nfs/dbraw/zinc/72/44/02/561724402.db2.gz	FRRVHCCVVYXBRQ-UHFFFAOYSA-N	-1	0	506.558	6.815	1	5		KKBFRM
O=C([O-])[C@H](Cc1ccc2nc(-c3c(Cl)cccc3[N+](=O)[O-])ccc2c1)NC(=O)c1c(Cl)cccc1Cl	ZINC000014963470	561749056	/nfs/dbraw/zinc/74/90/56/561749056.db2.gz	XUNCUUFWEVOJJT-FQEVSTJZSA-N	-1	0	544.778	6.196	1	5		KKBFRM
CN1c2cc3c(cc2N=C(c2ccc(C(=O)[O-])cc2)c2ccc4cc5ccccc5cc4c21)C(C)(C)CCC3(C)C	ZINC000027423825	561858138	/nfs/dbraw/zinc/85/81/38/561858138.db2.gz	YGLJSCGPHIEGNL-UHFFFAOYSA-N	-1	0	538.691	9.291	1	5		KKBFRM
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)N1CCN(c2cc(N3CCC(C(=O)[O-])CC3)c(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000027865776	561887793	/nfs/dbraw/zinc/88/77/93/561887793.db2.gz	ANYKDPNHOVOJQN-BNIKKZEQSA-N	-1	0	598.663	5.041	1	5		KKBFRM
O=C([O-])C1CCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(C(F)(F)F)cc2[N+](=O)[O-])CC1	ZINC000027861259	561887093	/nfs/dbraw/zinc/88/70/93/561887093.db2.gz	BOKKOWLVBJNDPO-UHFFFAOYSA-N	-1	0	546.468	5.260	1	5		KKBFRM
O=C([O-])C1CCN(c2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1	ZINC000027864489	561887582	/nfs/dbraw/zinc/88/75/82/561887582.db2.gz	ICNFWCBAMYPYCH-UHFFFAOYSA-N	-1	0	546.468	5.260	1	5		KKBFRM
COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3-c2ccc(F)cc2)cc1	ZINC000028868399	561973771	/nfs/dbraw/zinc/97/37/71/561973771.db2.gz	JHUPLBIKBMNTMN-HHHXNRCGSA-N	-1	0	584.604	5.832	1	5		KKBFRM
COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C(C)(C)C)cc1	ZINC000028868405	561973773	/nfs/dbraw/zinc/97/37/73/561973773.db2.gz	HRODBZCRGHWKQX-XMMPIXPASA-N	-1	0	546.624	5.459	1	5		KKBFRM
C[C@@H](CS[C@@H](CCc1ccccc1[N+](=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-]	ZINC000036268469	562052535	/nfs/dbraw/zinc/05/25/35/562052535.db2.gz	MGJRCOWRBIRDII-VKGTZQKMSA-N	-1	0	551.064	7.503	1	5		KKBFRM
COc1cc(OC)c2c([O-])c3c(=O)cc(C)oc3c(-c3c(OC)cc4cc5c(c(O)c4c3OC)C(=O)C[C@](C)(O)O5)c2c1	ZINC000059353055	560083132	/nfs/dbraw/zinc/08/31/32/560083132.db2.gz	XQLGSHUQZMPBGG-JGCGQSQUSA-N	-1	0	588.565	5.194	1	5	endogenous,in-man	KKBFRM
COC(=O)c1ccccc1-c1c2cc([N+](=O)[O-])c([O-])c(Br)c2oc2c(Br)c(=O)c([N+](=O)[O-])cc1-2	ZINC000064415706	562705008	/nfs/dbraw/zinc/70/50/08/562705008.db2.gz	ARWFMLJMAKSNFO-UHFFFAOYSA-N	-1	0	594.124	5.398	1	5		KKBFRM
O=C([O-])CCCNc1nc(NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccc([N+](=O)[O-])cc21	ZINC000071296263	562717455	/nfs/dbraw/zinc/71/74/55/562717455.db2.gz	WGKFTSMCBXFKKS-UHFFFAOYSA-N	-1	0	517.386	5.464	1	5		KKBFRM
COc1ccc(S(=O)(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)[O-])c([N+](=O)[O-])c1	ZINC000071334429	562719603	/nfs/dbraw/zinc/71/96/03/562719603.db2.gz	JKYYVRZYEJKBPE-QODYNEAYSA-N	-1	0	540.704	5.487	1	5		KKBFRM
CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-]	ZINC000071341701	562720000	/nfs/dbraw/zinc/72/00/00/562720000.db2.gz	RXAFEHXGGJHXCH-YADQCLKUSA-N	-1	0	510.678	5.479	1	5		KKBFRM
COc1cc([C@@H]2Oc3cc(-c4oc5cc([O-])cc(O)c5c(=O)c4O)ccc3O[C@H]2CO[P@@](=O)([O-])Oc2ccc([N+](=O)[O-])cc2)ccc1O	ZINC000072106481	562721044	/nfs/dbraw/zinc/72/10/44/562721044.db2.gz	KXZCBJVJOVTJEH-YZNIXAGQSA-N	-1	0	681.499	5.276	1	5		KKBFRM
COc1cccc(Cn2ccc3cc(N4CCN(c5ccc(C(F)(F)F)cc5)CC4)ccc32)c1Oc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000072123535	562724736	/nfs/dbraw/zinc/72/47/36/562724736.db2.gz	WTKNOOAQLDKHHE-UHFFFAOYSA-N	-1	0	646.622	7.442	1	5		KKBFRM
O=[N+]([O-])c1cccc2c(Oc3ccc([N-]S(=O)(=O)c4ccc(C(F)(F)F)cc4Br)cc3)ccnc21	ZINC000072175163	562731317	/nfs/dbraw/zinc/73/13/17/562731317.db2.gz	KOTURJYSWOVWCK-UHFFFAOYSA-N	-1	0	568.327	6.517	1	5		KKBFRM
COc1ccc2cc(CCC(=O)C[C@@H](Nc3ccc(S(=O)(=O)[N-]c4cc(C)on4)cc3)c3cccc([N+](=O)[O-])c3)ccc2c1	ZINC000073330453	562738088	/nfs/dbraw/zinc/73/80/88/562738088.db2.gz	FQPHYQSKNCIXFL-WJOKGBTCSA-N	-1	0	614.680	6.599	1	5		KKBFRM
COc1c(OCCCCn2cccn2)cc2oc3cc(OCCCCn4cccn4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C	ZINC000095592292	562775901	/nfs/dbraw/zinc/77/59/01/562775901.db2.gz	QEGYSAHKYKMISC-UHFFFAOYSA-N	-1	0	654.808	7.789	1	5		KKBFRM
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(C3CCCCC3)cc2)c2ccc(C(=O)[O-])c(O)c2)Cc2ccc([N+](=O)[O-])cc2)cc1	ZINC000096284668	562795236	/nfs/dbraw/zinc/79/52/36/562795236.db2.gz	ZLYDKTVYMWWZLT-UHFFFAOYSA-N	-1	0	671.772	6.779	1	5		KKBFRM
O=C([O-])c1c2sc3ccccc3n2c2cc(N3CCN([C@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)cc2c1=O	ZINC000101145065	562809438	/nfs/dbraw/zinc/80/94/38/562809438.db2.gz	RPKALAPYIUPQRW-SSEXGKCCSA-N	-1	0	598.099	7.070	1	5		KKBFRM
CC(C)(C)NC(=O)[C@H]1c2ccccc2CCN1c1cc2c(cc1F)c(=O)c(C(=O)[O-])c1sc3ccccc3n12	ZINC000101145168	562809447	/nfs/dbraw/zinc/80/94/47/562809447.db2.gz	HYFLSANCNXFMJZ-RUZDIDTESA-N	-1	0	543.620	5.523	1	5		KKBFRM
CC(C)(C)NC(=O)[C@@H]1c2ccccc2CCN1c1cc2c(cc1F)c(=O)c(C(=O)[O-])c1sc3ccccc3n12	ZINC000101145163	562809468	/nfs/dbraw/zinc/80/94/68/562809468.db2.gz	HYFLSANCNXFMJZ-VWLOTQADSA-N	-1	0	543.620	5.523	1	5		KKBFRM
O=c1cc(-c2ccc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc2)oc2cc(Oc3c([N+](=O)[O-])cc([N+](=O)[O-])cc3C(F)(F)F)cc([O-])c12	ZINC000150612288	562848575	/nfs/dbraw/zinc/84/85/75/562848575.db2.gz	LDXKSJWWEDPFAQ-UHFFFAOYSA-N	-1	0	738.418	8.421	1	5		KKBFRM
O=C([O-])c1cn(CC(F)(F)F)c2ccc3nc(-c4ccc(F)cc4)c(-c4ccc(F)cc4)nc3c2c1=O	ZINC000169308517	562854109	/nfs/dbraw/zinc/85/41/09/562854109.db2.gz	NOUHRCNMVNFEGH-UHFFFAOYSA-N	-1	0	511.406	5.817	1	5		KKBFRM
CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000211265348	562877103	/nfs/dbraw/zinc/87/71/03/562877103.db2.gz	NACVVPTYWKYBMV-APGVRMINSA-N	-1	0	765.241	5.610	1	5		KKBFRM
O=c1c(-c2ccc(Cl)c(Cl)c2)coc2c1c([O-])cc1occ(-c3ccc(Cl)c(Cl)c3)c(=O)c12	ZINC000653870736	562916398	/nfs/dbraw/zinc/91/63/98/562916398.db2.gz	OIHCTAQJARVNHI-UHFFFAOYSA-N	-1	0	520.151	7.553	1	5		KKBFRM
O=C([O-])c1ccc(CNc2cc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2[N+](=O)[O-])cc1	ZINC000013589484	561721372	/nfs/dbraw/zinc/72/13/72/561721372.db2.gz	SLZFPZKLQCZYDD-UHFFFAOYSA-N	-1	0	500.477	5.251	1	5		KKBFRM
O=C([O-])[C@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1	ZINC000028016283	561897488	/nfs/dbraw/zinc/89/74/88/561897488.db2.gz	MJNVOCNEBUKIRT-VWLOTQADSA-N	-1	0	541.564	5.617	1	5		KKBFRM
COc1ccc(CN(CC[N@H+](C)CCCCNC(=O)c2ccc(C(=O)[O-])c(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c2)c2ccccn2)cc1	ZINC000028245387	561910695	/nfs/dbraw/zinc/91/06/95/561910695.db2.gz	VNUWOUCEBGHEKF-UHFFFAOYSA-N	-1	0	700.792	6.521	1	5		KKBFRM
O=C([O-])c1cn(-c2ccc(F)cc2)c2nc(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000028867399	561973588	/nfs/dbraw/zinc/97/35/88/561973588.db2.gz	PUMZAHUMSPAOMO-NDEPHWFRSA-N	-1	0	614.033	5.696	1	5		KKBFRM
COc1ccc(C[C@H]2C3=C(CCCC3)CCN2c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C2CC2)cc1	ZINC000028868388	561973613	/nfs/dbraw/zinc/97/36/13/561973613.db2.gz	CYLPASQBKFXWIH-DEOSSOPVSA-N	-1	0	530.581	5.038	1	5		KKBFRM
C[C@@H](OC(=O)c1cccc(Cl)c1)c1cccc2nc3c(cccc3C(=O)O[C@@H](C)c3cccc4nc5c(cccc5C(=O)[O-])nc43)nc21	ZINC000029414451	562022651	/nfs/dbraw/zinc/02/26/51/562022651.db2.gz	VMSHRRXYUKAFQF-UXHICEINSA-N	-1	0	657.082	8.067	1	5		KKBFRM
COc1ccc(SC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c([N+](=O)[O-])c1	ZINC000036242566	562052124	/nfs/dbraw/zinc/05/21/24/562052124.db2.gz	QQQHBXRFOPXSPR-QSUDUHBFSA-N	-1	0	502.589	5.411	1	5		KKBFRM
CCCCCCn1cncc1[C@H]1O[C@@H](C(C)(C)Oc2ccc(C)cc2[N+](=O)[O-])OC[C@H]1C/C=C\CCC(=O)[O-]	ZINC000036242161	562052146	/nfs/dbraw/zinc/05/21/46/562052146.db2.gz	COOJSXJHFBIVLU-CZWRYMPDSA-N	-1	0	543.661	6.379	1	5		KKBFRM
Cc1c(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000040898757	562083252	/nfs/dbraw/zinc/08/32/52/562083252.db2.gz	RRGMLMFYBRWIPY-UHFFFAOYSA-N	-1	0	503.424	5.907	1	5		KKBFRM
O=C([O-])c1ccc(OCCc2c3cc(Cl)ccc3n(C(c3ccccc3)c3ccccc3)c2CCNS(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1	ZINC000049898191	562692289	/nfs/dbraw/zinc/69/22/89/562692289.db2.gz	LZOTUWOIQAPOQN-UHFFFAOYSA-N	-1	0	724.235	7.822	1	5		KKBFRM
O=C([O-])c1ccc(-c2c3ccc([nH]3)c(-c3cccc(O)c3)c3ccc([nH]3)c(-c3cccc(O)c3)c3ccc(n3)c(-c3cccc(O)c3)c3nc2CC3)cc1	ZINC000049899609	562693299	/nfs/dbraw/zinc/69/32/99/562693299.db2.gz	QYGZSHOPZKQLOD-UHFFFAOYSA-N	-1	0	708.774	9.861	1	5		KKBFRM
CCCC[C@H](Sc1nc(OCCc2ccc([N+](=O)[O-])cc2)cc(OCCc2ccc([N+](=O)[O-])cc2)n1)C(=O)[O-]	ZINC000053298801	562697521	/nfs/dbraw/zinc/69/75/21/562697521.db2.gz	CCDHGQMCZJIGRS-QFIPXVFZSA-N	-1	0	556.597	5.272	1	5		KKBFRM
Cc1ccc(-c2oc3cc(O)c(C(=O)[O-])cc3c2-c2cn(CCCC(=O)Nc3ccc([N+](=O)[O-])c4ccccc34)nn2)cc1	ZINC000066101079	562711329	/nfs/dbraw/zinc/71/13/29/562711329.db2.gz	OJHNBQYJGSLFIF-UHFFFAOYSA-N	-1	0	591.580	6.551	1	5		KKBFRM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ncnc3cc(-c4ccc(F)cc4)ccc32)ccc1NCCSc1ccccc1	ZINC000066122861	562712433	/nfs/dbraw/zinc/71/24/33/562712433.db2.gz	WKCIAPXBSZRGIF-UHFFFAOYSA-N	-1	0	575.647	6.349	1	5		KKBFRM
CCCCn1c(=O)c2cc(OC)ccc2c2cc(C([O-])(C(F)(F)F)C(F)(F)F)c(OC)c(OC)c21	ZINC000071318466	562718526	/nfs/dbraw/zinc/71/85/26/562718526.db2.gz	KAQNQZMFWQONGS-UHFFFAOYSA-N	-1	0	507.427	5.293	1	5		KKBFRM
CN(C)c1ccc2cc(S(=O)(=O)Nc3ccc(-c4ccc(-c5cn(Cc6ccc(C(=O)[O-])cc6[N+](=O)[O-])nn5)cc4)cc3)ccc2c1	ZINC000084740121	562752048	/nfs/dbraw/zinc/75/20/48/562752048.db2.gz	KUAFJFYLMCTXAK-UHFFFAOYSA-N	-1	0	648.701	6.287	1	5		KKBFRM
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](C[NH+]1CCCC1)c1ccc(NC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1	ZINC000095539772	562755272	/nfs/dbraw/zinc/75/52/72/562755272.db2.gz	XJOLOTRJMYOCGB-BHVANESWSA-N	-1	0	795.745	8.922	1	5		KKBFRM
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](C[NH+]1CCCC1)c1cccc(NC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c1	ZINC000095540575	562755805	/nfs/dbraw/zinc/75/58/05/562755805.db2.gz	BNQHZDZAQDLXCJ-PSXMRANNSA-N	-1	0	795.745	8.922	1	5		KKBFRM
COc1cc2c(cc1OC)CN(c1cc3c(cc1F)c(=O)c(C(=O)[O-])c1sc4ccccc4n13)CC2	ZINC000102181821	562812886	/nfs/dbraw/zinc/81/28/86/562812886.db2.gz	YPYMSKWHEOSXGX-UHFFFAOYSA-N	-1	0	504.539	5.085	1	5		KKBFRM
CCCCCC[C@H](Sc1nc(Cl)cc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n1)C(=O)[O-]	ZINC000103250164	562820200	/nfs/dbraw/zinc/82/02/00/562820200.db2.gz	WHPKZOOGSDASKG-INIZCTEOSA-N	-1	0	508.025	6.421	1	5		KKBFRM
CCCCCC[C@@H](Sc1nc(Cl)cc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)n1)C(=O)[O-]	ZINC000103250165	562820222	/nfs/dbraw/zinc/82/02/22/562820222.db2.gz	WHPKZOOGSDASKG-MRXNPFEDSA-N	-1	0	508.025	6.421	1	5		KKBFRM
COc1cc(CO[C@@H]2CC[C@@]3(C)[C@@H](C[C@@H](O)[C@H]4[C@@H]5CC[C@H]([C@H](C)CCC(=O)[O-])[C@@]5(C)[C@@H](O)C[C@@H]43)C2)c([N+](=O)[O-])cc1OC	ZINC000139131666	562832358	/nfs/dbraw/zinc/83/23/58/562832358.db2.gz	QFZFNKJOXGSXTB-SCCZLWAQSA-N	-1	0	603.753	5.599	1	5		KKBFRM
COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc1-2	ZINC000150619538	562848857	/nfs/dbraw/zinc/84/88/57/562848857.db2.gz	NJEVEUSTIXXWMI-UHFFFAOYSA-N	-1	0	987.702	9.089	1	5		KKBFRM
C[C@]12CC[C@@H]3c4ccc([O-])c([N+](=O)[O-])c4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C(F)(F)F)c1	ZINC000474607912	562905453	/nfs/dbraw/zinc/90/54/53/562905453.db2.gz	KMUCTAPQLOLMHH-STDWZSPESA-N	-1	0	524.561	5.522	1	5		KKBFRM
C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	ZINC000653864175	562916162	/nfs/dbraw/zinc/91/61/62/562916162.db2.gz	VLGTZPSSBIXGAI-ZSFNYQMMSA-N	-1	0	718.807	6.527	1	5		KKBFRM
CCc1cc(-c2ccccc2)c(O)cc1OCCCOc1ccc2c(=O)c3ccccc3oc2c1CCC(=O)[O-]	ZINC000027313299	561851193	/nfs/dbraw/zinc/85/11/93/561851193.db2.gz	AZXAHRBQFLYINX-UHFFFAOYSA-N	-1	0	538.596	6.746	1	5		KKBFRM
O=C([O-])C1CCN(c2cc(N3CCN(C(=O)Nc4cccc(C(F)(F)F)c4)CC3)c([N+](=O)[O-])cc2C(F)(F)F)CC1	ZINC000027864933	561887567	/nfs/dbraw/zinc/88/75/67/561887567.db2.gz	PPIDVDHODXKLNG-UHFFFAOYSA-N	-1	0	589.493	5.288	1	5		KKBFRM
O=C([O-])[C@@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc43)cc2)cc1[N+](=O)[O-]	ZINC000028758795	561957364	/nfs/dbraw/zinc/95/73/64/561957364.db2.gz	MUMXKLICCDXUBY-UUWRZZSWSA-N	-1	0	569.613	8.341	1	5		KKBFRM
O=C([O-])c1ccc(S(=O)(=O)Oc2ccc(-c3ccc(-c4c5ccccc5oc4Cc4ccccc4)cc3)cc2[N+](=O)[O-])cc1O	ZINC000028758667	561957379	/nfs/dbraw/zinc/95/73/79/561957379.db2.gz	AJLYQTQBCUMMEM-UHFFFAOYSA-N	-1	0	621.623	7.437	1	5		KKBFRM
O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(F)c(F)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000028870792	561974105	/nfs/dbraw/zinc/97/41/05/561974105.db2.gz	AENRPVCRFWMCPW-UHFFFAOYSA-N	-1	0	502.282	5.233	1	5		KKBFRM
CN(C)c1nc([N-]c2c([N+](=O)[O-])cc(C(F)(F)F)c(Cl)c2[N+](=O)[O-])c(Cl)cc1C(F)(F)F	ZINC000031501452	562036217	/nfs/dbraw/zinc/03/62/17/562036217.db2.gz	IQWKYBOMDVHGMG-UHFFFAOYSA-N	-1	0	508.162	6.052	1	5		KKBFRM
C[C@H](CS[C@H](CCc1ccccc1[N+](=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-]	ZINC000036268475	562052526	/nfs/dbraw/zinc/05/25/26/562052526.db2.gz	MGJRCOWRBIRDII-WHLCRQNOSA-N	-1	0	551.064	7.503	1	5		KKBFRM
CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000040566992	562078011	/nfs/dbraw/zinc/07/80/11/562078011.db2.gz	NLUUQECPOWGYBD-TUJGGSLHSA-N	-1	0	519.620	5.838	1	5		KKBFRM
O=C(Nc1cc(Cl)cc(Cl)c1)c1ccccc1[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000040865937	562081306	/nfs/dbraw/zinc/08/13/06/562081306.db2.gz	BLIVHEHDCFYGMI-UHFFFAOYSA-N	-1	0	500.747	5.608	1	5		KKBFRM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)cc21	ZINC000044281091	562653001	/nfs/dbraw/zinc/65/30/01/562653001.db2.gz	WOYHVLDENCIVMO-NDEPHWFRSA-N	-1	0	575.065	5.928	1	5		KKBFRM
COc1cccc(Cn2ccc3cc(N4CCN(c5cccc(C(F)(F)F)c5)CC4)ccc32)c1Oc1ccc([N+](=O)[O-])cc1C(=O)[O-]	ZINC000072123534	562724733	/nfs/dbraw/zinc/72/47/33/562724733.db2.gz	ZWJHUQODGCJTPT-UHFFFAOYSA-N	-1	0	646.622	7.442	1	5		KKBFRM
COc1ccc(CN(CC[N@H+](C)CCCCCCCCNC(=O)c2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)c2ccccn2)cc1	ZINC000095607105	562782643	/nfs/dbraw/zinc/78/26/43/562782643.db2.gz	RMABJXDRZPHEJF-UHFFFAOYSA-N	-1	0	756.900	8.081	1	5		KKBFRM
O=C([O-])[C@@H](CCN1C(=O)c2ccccc2C1=O)Oc1c(Br)cc(-c2c3c4ccccc4sc3c(Br)c3ccccc32)cc1Br	ZINC000095610979	562784736	/nfs/dbraw/zinc/78/47/36/562784736.db2.gz	BBPLNAPIDXLLDO-RUZDIDTESA-N	-1	0	794.315	9.681	1	5		KKBFRM
O=C([O-])c1c2sc3ccccc3n2c2cc(N3CCN([C@@H](c4ccccc4)c4ccc(Cl)cc4)CC3)c(F)cc2c1=O	ZINC000101145062	562809474	/nfs/dbraw/zinc/80/94/74/562809474.db2.gz	RPKALAPYIUPQRW-PMERELPUSA-N	-1	0	598.099	7.070	1	5		KKBFRM
COc1ccc(C[C@@H]2C3=C(CCCC3)CCN2c2cc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])c2sc4ccccc4n23)cc1	ZINC000102162101	562812797	/nfs/dbraw/zinc/81/27/97/562812797.db2.gz	HOLXEMWCEUXOHZ-RUZDIDTESA-N	-1	0	595.677	6.974	1	5		KKBFRM
O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccc(F)cc3)C2)[C@@H]1c1ccc([N+](=O)[O-])o1	ZINC000102365947	562813222	/nfs/dbraw/zinc/81/32/22/562813222.db2.gz	RZOLBFBPRVITPM-OQRWROFFSA-N	-1	0	519.485	5.742	1	5		KKBFRM
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1[N-]c1ncc(Br)cc1Br	ZINC000103280182	562823445	/nfs/dbraw/zinc/82/34/45/562823445.db2.gz	AUKYCYLMAVUDJT-UHFFFAOYSA-N	-1	0	520.443	5.839	1	5		KKBFRM
O=c1cc(-c2ccccc2)oc2cc(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c(Oc3c([N+](=O)[O-])cc(C(F)(F)F)cc3[N+](=O)[O-])c([O-])c12	ZINC000150612292	562848558	/nfs/dbraw/zinc/84/85/58/562848558.db2.gz	QOPCJPHSPVTXPK-UHFFFAOYSA-N	-1	0	738.418	8.421	1	5		KKBFRM
CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000211329037	562877080	/nfs/dbraw/zinc/87/70/80/562877080.db2.gz	DVYWYLGUYGYLRO-APGVRMINSA-N	-1	0	828.138	6.667	1	5		KKBFRM
CC(C)COc1cc(C(=O)[O-])ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCc2cccc3ccccc32)c1	ZINC000299851875	562890817	/nfs/dbraw/zinc/89/08/17/562890817.db2.gz	LBRGEAGMONGALR-UHFFFAOYSA-N	-1	0	514.534	6.312	1	5		KKBFRM
O=c1c(-c2ccc(C(F)(F)F)cc2)coc2c1c([O-])cc1occ(-c3ccc(C(F)(F)F)cc3)c(=O)c12	ZINC000653916402	562917922	/nfs/dbraw/zinc/91/79/22/562917922.db2.gz	QZWACXVSFFFKSM-UHFFFAOYSA-N	-1	0	518.365	6.977	1	5		KKBFRM