smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=NNc1cc(C)nc(-c2ccc(Br)cc2)n1)c1cccc([N+](=O)[O-])c1	ZINC000013563084	518465000	/nfs/dbraw/zinc/46/50/00/518465000.db2.gz	KERYBAOVEWCXRE-YDZHTSKRSA-N	0	1	426.274	4.959	40	30		IJEBMN
O=S(=O)(N/N=C/c1c(O)ccc2ccccc21)c1cc(Cl)c(Cl)cc1Cl	ZINC000001657206	555708512	/nfs/dbraw/zinc/70/85/12/555708512.db2.gz	LGOXISZXBYBFGC-ZVBGSRNCSA-N	0	1	429.712	4.818	40	30		IJEBMN
CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1	ZINC000408702830	556107294	/nfs/dbraw/zinc/10/72/94/556107294.db2.gz	TYVIBMQLJDEUMU-HXUWFJFHSA-N	0	1	431.891	4.873	40	30		IJEBMN
C=CCOc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1I	ZINC000409106000	556958864	/nfs/dbraw/zinc/95/88/64/556958864.db2.gz	LRARIGQOFKOCBK-LSFURLLWSA-N	0	1	447.198	4.716	40	30		IJEBMN
CCOc1cc(CN=Nc2nc3ccccc3n2C)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000408663399	556046372	/nfs/dbraw/zinc/04/63/72/556046372.db2.gz	SEIJNDSJKPUNSF-MFKUBSTISA-N	0	1	445.479	4.905	40	30		IJEBMN
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(-c2ccccc2)cc1	ZINC000408742201	556215619	/nfs/dbraw/zinc/21/56/19/556215619.db2.gz	QCDMOAYZPIQICR-LEEXQRRLSA-N	0	1	433.920	4.773	40	30		IJEBMN
COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(Cl)c3O)S2)cc1	ZINC000408967708	556903525	/nfs/dbraw/zinc/90/35/25/556903525.db2.gz	WXRDKMUPUIHPMV-AUWJEWJLSA-N	0	1	439.718	4.708	40	30		IJEBMN
Cc1cc(/N=C/c2cc(Br)cc(I)c2O)ccc1F	ZINC000409103819	556952648	/nfs/dbraw/zinc/95/26/48/556952648.db2.gz	WXGRBYDPJOTRFC-CNHKJKLMSA-N	0	1	434.046	4.957	40	30		IJEBMN
N#Cc1ccnc(Nc2nc(C3CCN(Cc4cnn(C5CCCC5)c4)CC3)cs2)c1	ZINC000585294531	568633221	/nfs/dbraw/zinc/63/32/21/568633221.db2.gz	HVIGADQKDAKEGB-UHFFFAOYSA-N	0	1	433.585	4.845	40	30		IJEBMN
CC(N=Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1	ZINC000035363809	518453276	/nfs/dbraw/zinc/45/32/76/518453276.db2.gz	FZEKHZXQZJBWSQ-KQWNVCNZSA-N	0	1	436.424	4.797	40	30		IJEBMN
CCn1c2ccccc2nc1N=NCc1ccc(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1	ZINC000408692855	556092428	/nfs/dbraw/zinc/09/24/28/556092428.db2.gz	WYZDTDVHIHLGSZ-MFKUBSTISA-N	0	1	445.479	4.998	40	30		IJEBMN
Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1SC(=Nc2cccc(Cl)c2Cl)NC1=O	ZINC000408771668	556846892	/nfs/dbraw/zinc/84/68/92/556846892.db2.gz	ABYNPXAYHTUOOK-YDRQLGOLSA-N	0	1	445.331	4.767	40	30		IJEBMN
Cc1ccc(NC(=O)COc2ccccc2C=NNc2ccc(C(F)(F)F)cn2)cc1	ZINC000409097253	556953456	/nfs/dbraw/zinc/95/34/56/556953456.db2.gz	LXXQVNLJFTVXFZ-KKMKTNMSSA-N	0	1	428.414	4.872	40	30		IJEBMN
CCOc1ccc(CC2S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C2=O)cc1OC	ZINC000409149909	556974611	/nfs/dbraw/zinc/97/46/11/556974611.db2.gz	VIURLDFFVCALIC-FCBDOIIFSA-N	0	1	438.471	4.917	40	30		IJEBMN
CCOc1ccc(/N=C2/SC(Cc3cc(OC)c(OC)cc3Cl)C(=O)N2CC)cc1	ZINC000409142804	556975229	/nfs/dbraw/zinc/97/52/29/556975229.db2.gz	FZPPPKBQLIWKMS-ATGHGOICSA-N	0	1	448.972	4.950	40	30		IJEBMN
CC(=O)C1C(Nc2ccc(Br)cc2)=C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccccc1	ZINC000006074051	557120744	/nfs/dbraw/zinc/12/07/44/557120744.db2.gz	USJFJCYRBXKELW-YTFSRNRJSA-N	0	1	442.353	4.848	40	30		IJEBMN
COc1cc(OC)c(OC)cc1C=Nn1c(=S)[nH]nc1-c1ccc(C(C)(C)C)cc1	ZINC000012464481	522821160	/nfs/dbraw/zinc/82/11/60/522821160.db2.gz	BZFLGUIMOSSAFP-QRVIBDJDSA-N	0	1	426.542	4.813	40	30		IJEBMN
COc1cc(OC)c(/C=C/C(=O)c2c(O)c(CC=C(C)C)c(OC)cc2OC)c(OC)c1	ZINC000008382291	556158611	/nfs/dbraw/zinc/15/86/11/556158611.db2.gz	ZKNJYUVMPHFUBW-ZHACJKMWSA-N	0	1	442.508	4.840	40	30	biogenic,in-vitro	IJEBMN
O=[N+]([O-])c1cccc(C=NN=c2nc(NCc3ccccc3)[nH]c(Nc3ccccc3)n2)c1	ZINC000033743465	556567447	/nfs/dbraw/zinc/56/74/47/556567447.db2.gz	PHCLMOYIMAAXCX-XYGWBWBKSA-N	0	1	440.467	4.582	40	30		IJEBMN
C#CCOC(=O)c1cc2[nH]c(-c3ccc(Br)cc3)nc2c(Br)c1	ZINC000226344547	556684455	/nfs/dbraw/zinc/68/44/55/556684455.db2.gz	ONIALQFSMIDOBS-UHFFFAOYSA-N	0	1	434.087	4.545	40	30		IJEBMN
COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC(C)C)c1	ZINC000169939249	556689847	/nfs/dbraw/zinc/68/98/47/556689847.db2.gz	CFXQIPFYENYIEL-OAQYLSRUSA-N	0	1	443.927	4.742	40	30		IJEBMN
Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1SC(=Nc2cccc(Cl)c2Cl)NC1=O	ZINC000408771667	556846861	/nfs/dbraw/zinc/84/68/61/556846861.db2.gz	ABYNPXAYHTUOOK-ATTDUZETSA-N	0	1	445.331	4.767	40	30		IJEBMN
Cc1ccc(NC(=O)COc2ccc(C=NNc3ccc(C(F)(F)F)cn3)cc2)cc1	ZINC000409088406	556951084	/nfs/dbraw/zinc/95/10/84/556951084.db2.gz	LMZKVUGXNZKBEP-KKMKTNMSSA-N	0	1	428.414	4.872	40	30		IJEBMN
COc1cc(Br)cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O	ZINC000058900595	557815002	/nfs/dbraw/zinc/81/50/02/557815002.db2.gz	UIDBECMUEAJRJN-IFRROFPPSA-N	0	1	434.168	4.536	40	30		IJEBMN
O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Br)cc1	ZINC000085409822	526833724	/nfs/dbraw/zinc/83/37/24/526833724.db2.gz	LKGSROYWLBXUAD-AWEZNQCLSA-N	0	1	447.335	4.750	40	30		IJEBMN
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(I)cc2Cl)c1O	ZINC000016688213	556626122	/nfs/dbraw/zinc/62/61/22/556626122.db2.gz	WALJXMYNTOKEGF-QGMBQPNBSA-N	0	1	446.628	4.708	40	30		IJEBMN
CC(=O)c1ccc(N=Cc2cc(Br)cc(I)c2O)cc1	ZINC000409094114	556949766	/nfs/dbraw/zinc/94/97/66/556949766.db2.gz	CATUGXRASIPWKE-QGMBQPNBSA-N	0	1	444.066	4.713	40	30		IJEBMN
COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000409075608	556943850	/nfs/dbraw/zinc/94/38/50/556943850.db2.gz	XLWRZDKDSFTXGC-YCPBAFNGSA-N	0	1	433.346	4.651	40	30		IJEBMN
CN(C)c1ccc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br	ZINC000409108225	556959642	/nfs/dbraw/zinc/95/96/42/556959642.db2.gz	SMNIDYIHMHLILK-ZVBGSRNCSA-N	0	1	431.212	4.888	40	30		IJEBMN
CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc([N+](=O)[O-])c1O	ZINC000409232199	557024117	/nfs/dbraw/zinc/02/41/17/557024117.db2.gz	OULCMBORCRVLLE-CXUHLZMHSA-N	0	1	433.873	4.553	40	30		IJEBMN
Cc1nn(C(C)C)c(C)c1CN1CCC(c2csc(Nc3cc(C#N)ccn3)n2)CC1	ZINC000585294508	557234560	/nfs/dbraw/zinc/23/45/60/557234560.db2.gz	HHACNHSRZVZEIX-UHFFFAOYSA-N	0	1	435.601	4.927	40	30		IJEBMN
Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O	ZINC000038162653	569262190	/nfs/dbraw/zinc/26/21/90/569262190.db2.gz	GWRBZCWSDQDRTD-BHGWPJFGSA-N	0	1	435.823	4.813	40	30		IJEBMN
Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C(=O)NC1=S	ZINC000409064899	569286855	/nfs/dbraw/zinc/28/68/55/569286855.db2.gz	IXDHGTJWZBPBPL-GZTJUZNOSA-N	0	1	447.903	4.611	40	30		IJEBMN
C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl	ZINC000408916949	556888740	/nfs/dbraw/zinc/88/87/40/556888740.db2.gz	JIVSSOOTNQQDFU-GIJQJNRQSA-N	0	1	447.318	4.880	40	30		IJEBMN
CCOc1cc(Br)cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O	ZINC000409097610	556953569	/nfs/dbraw/zinc/95/35/69/556953569.db2.gz	MTTBNBPGUJYJOO-ODCIPOBUSA-N	0	1	448.195	4.926	40	30		IJEBMN
CCOc1ccc(CC2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c(OCC)c1	ZINC000409144230	556976052	/nfs/dbraw/zinc/97/60/52/556976052.db2.gz	KBMQGFIBJCSWQC-ZGBROZEESA-N	0	1	428.554	4.687	40	30		IJEBMN
O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1cc(Br)cc(Cl)c1O	ZINC000059105733	557814790	/nfs/dbraw/zinc/81/47/90/557814790.db2.gz	DUUJGUCIBFVKRI-MLPAPPSSSA-N	0	1	427.682	4.839	40	30		IJEBMN
C=CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC	ZINC000059136126	557815910	/nfs/dbraw/zinc/81/59/10/557815910.db2.gz	LVHIWMJEQNIGOU-UKTHLTGXSA-N	0	1	446.887	4.724	40	30		IJEBMN
COc1cccc(/N=C2\c3cc(F)cc4c3N(C2=O)C(C)(C)C=C4CN2CCCCC2)c1	ZINC000575473323	568873276	/nfs/dbraw/zinc/87/32/76/568873276.db2.gz	ZYAJACQGDOFDSB-WEMUOSSPSA-N	0	1	433.527	4.963	40	30		IJEBMN
Cn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	ZINC000408648873	556025298	/nfs/dbraw/zinc/02/52/98/556025298.db2.gz	COXZJNLXHHCDNJ-SRZZPIQSSA-N	0	1	440.257	4.950	40	30		IJEBMN
COC(=O)c1ccc(-n2c(C)cc(CN=Nc3ccc([N+](=O)[O-])cc3)c2C)cc1Cl	ZINC000408913526	556889297	/nfs/dbraw/zinc/88/92/97/556889297.db2.gz	VIVLJMPHYOPHOF-FMCGGJTJSA-N	0	1	426.860	4.888	40	30		IJEBMN
COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)cc([N+](=O)[O-])c1O	ZINC000408914816	556889726	/nfs/dbraw/zinc/88/97/26/556889726.db2.gz	WHANSFNSSMNXTH-AUEHGNIOSA-N	0	1	441.509	4.877	40	30		IJEBMN
Oc1c(I)cc(Cl)cc1C=NNc1ccc(C(F)(F)F)cn1	ZINC000409074071	556946989	/nfs/dbraw/zinc/94/69/89/556946989.db2.gz	JZLXHRIMEGQEEG-DENHBWNVSA-N	0	1	441.578	4.510	40	30		IJEBMN
CCOc1ccc(CC2S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C2=O)cc1OC	ZINC000409149910	556974535	/nfs/dbraw/zinc/97/45/35/556974535.db2.gz	VIURLDFFVCALIC-HJVPCKCQSA-N	0	1	438.471	4.917	40	30		IJEBMN
O=S(=O)(Nc1ncccn1)c1ccc(/N=C\c2c3ccccc3nc3ccccc23)cc1	ZINC000104225851	557322407	/nfs/dbraw/zinc/32/24/07/557322407.db2.gz	RUOZKQJWZHJYMO-YUMHPJSZSA-N	0	1	439.500	4.729	40	30		IJEBMN
O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Cl)cc(Br)c2O)c(Cl)c1	ZINC000016385801	527364274	/nfs/dbraw/zinc/36/42/74/527364274.db2.gz	FGUGXSWNDSBUAE-UFWORHAWSA-N	0	1	433.089	4.901	40	30		IJEBMN
CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	ZINC000170064983	556691230	/nfs/dbraw/zinc/69/12/30/556691230.db2.gz	HVNNXCDGNAMIIS-FQEVSTJZSA-N	0	1	431.891	4.873	40	30		IJEBMN
COc1cccc(/N=C/c2cc(Br)cc(I)c2O)c1	ZINC000090554831	556855153	/nfs/dbraw/zinc/85/51/53/556855153.db2.gz	ODVNAUYNDAGKEK-CAOOACKPSA-N	0	1	432.055	4.519	40	30		IJEBMN
C=CCOc1c(Br)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OC	ZINC000409101050	556955460	/nfs/dbraw/zinc/95/54/60/556955460.db2.gz	OZZGQYTVFKPQDN-NUGSKGIGSA-N	0	1	430.224	4.882	40	30		IJEBMN
C#CCOc1cc(Br)c(CN=Nc2ccc(C(F)(F)F)cn2)cc1OCC	ZINC000409101333	556955814	/nfs/dbraw/zinc/95/58/14/556955814.db2.gz	SRBPDLPDLWCJNU-YSURURNPSA-N	0	1	442.235	4.720	40	30		IJEBMN
CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1O	ZINC000409246019	557027695	/nfs/dbraw/zinc/02/76/95/557027695.db2.gz	COZMIYORNUNPQP-LZYBPNLTSA-N	0	1	433.873	4.553	40	30		IJEBMN
Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)c1	ZINC000409410580	557103549	/nfs/dbraw/zinc/10/35/49/557103549.db2.gz	OIHCBTFSXUPZHN-UHFFFAOYSA-N	0	1	439.924	4.768	40	30		IJEBMN
CCCCc1ncc(CN2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)[nH]1	ZINC000585295001	568632672	/nfs/dbraw/zinc/63/26/72/568632672.db2.gz	XURSCOATUPRUAO-JOCHJYFZSA-N	0	1	430.560	4.588	40	30		IJEBMN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Cc3c(O)ccc4ccccc43)cc2)n1	ZINC000254524349	568644752	/nfs/dbraw/zinc/64/47/52/568644752.db2.gz	ZVZHEPKQSCAJQF-UHFFFAOYSA-N	0	1	432.505	4.504	40	30		IJEBMN
CC(C)Oc1ccccc1/C=N/N=C1\NC(=O)[C@H](Cc2cccc(Cl)c2Cl)S1	ZINC000012197143	519783791	/nfs/dbraw/zinc/78/37/91/519783791.db2.gz	DPPHSIXLYTUFHE-HPMPDSITSA-N	0	1	436.364	4.945	40	30		IJEBMN
COc1cc(CN=Nc2nc3ccccc3n2C)ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000408659028	556043882	/nfs/dbraw/zinc/04/38/82/556043882.db2.gz	OQZFOJPLGCJSEM-ZVHZXABRSA-N	0	1	431.452	4.515	40	30		IJEBMN
C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21	ZINC000408814341	556865238	/nfs/dbraw/zinc/86/52/38/556865238.db2.gz	GVUCYBZBZLHLDE-KGENOOAVSA-N	0	1	429.545	4.584	40	30		IJEBMN
O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc(Cl)cc(Br)c1O	ZINC000408966242	556900695	/nfs/dbraw/zinc/90/06/95/556900695.db2.gz	OASCLYSITLZJSG-AWNIVKPZSA-N	0	1	427.682	4.839	40	30		IJEBMN
COc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1O	ZINC000408966569	556900745	/nfs/dbraw/zinc/90/07/45/556900745.db2.gz	PFEVSKLFCLMUQF-AWNIVKPZSA-N	0	1	440.264	4.507	40	30		IJEBMN
O=S(=O)(Oc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1)c1ccc(F)cc1	ZINC000409020527	556921685	/nfs/dbraw/zinc/92/16/85/556921685.db2.gz	QFDKVFMPEVDPMX-LPYMAVHISA-N	0	1	427.482	4.649	40	30		IJEBMN
COc1cc(Br)cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1OC	ZINC000409094210	556949837	/nfs/dbraw/zinc/94/98/37/556949837.db2.gz	BYYKRBVLNYWFPA-ODCIPOBUSA-N	0	1	448.195	4.839	40	30		IJEBMN
Cc1cc(C)nc(NC(=NC(=O)Nc2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1	ZINC000014730316	557452466	/nfs/dbraw/zinc/45/24/66/557452466.db2.gz	GQYLMOLJFFJRPR-UHFFFAOYSA-N	0	1	445.502	4.546	40	30		IJEBMN
C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCC	ZINC000059136378	557815813	/nfs/dbraw/zinc/81/58/13/557815813.db2.gz	LHOGBQONOPUKHE-FOWTUZBSSA-N	0	1	440.496	4.633	40	30		IJEBMN
COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc([N+](=O)[O-])c1O	ZINC000059566649	557824020	/nfs/dbraw/zinc/82/40/20/557824020.db2.gz	RQOPMERKEDMJTE-QPEQYQDCSA-N	0	1	440.264	4.507	40	30		IJEBMN
Cc1n[nH]c(=S)n(N=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c1=O	ZINC000096562441	557838170	/nfs/dbraw/zinc/83/81/70/557838170.db2.gz	RBKQBCSRBYCRBU-NUGSKGIGSA-N	0	1	444.347	4.801	40	30		IJEBMN
Cc1[nH]n(-c2ccc(Br)c(C)c2)c(=O)c1C=Nc1sc2c(c1C#N)CCC2	ZINC000408527214	569286266	/nfs/dbraw/zinc/28/62/66/569286266.db2.gz	DABQUSPRMOOBOY-YBEGLDIGSA-N	0	1	441.354	4.898	40	30		IJEBMN
COc1cc(C=Nn2c(=S)[nH]nc2-c2ccc(C(C)(C)C)cc2)cc(OC)c1OC	ZINC000012465332	522010330	/nfs/dbraw/zinc/01/03/30/522010330.db2.gz	HXVQQOCDRCTVGT-QRVIBDJDSA-N	0	1	426.542	4.813	40	30		IJEBMN
COC(=O)c1ccc(COc2ccc(C=NNc3ccc(C(F)(F)F)cn3)cc2OC)o1	ZINC000009780816	555692675	/nfs/dbraw/zinc/69/26/75/555692675.db2.gz	ABKBHWHCAKQHKX-NSKAYECMSA-N	0	1	449.385	4.514	40	30		IJEBMN
CCOc1ccc(CC2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c(OCC)c1	ZINC000409144227	556976013	/nfs/dbraw/zinc/97/60/13/556976013.db2.gz	KBMQGFIBJCSWQC-VANSDEMISA-N	0	1	428.554	4.687	40	30		IJEBMN
C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21	ZINC000409220507	557016181	/nfs/dbraw/zinc/01/61/81/557016181.db2.gz	AVGMUQUDMUTRAL-WOJGMQOQSA-N	0	1	435.936	4.620	40	30		IJEBMN
CC(=O)C1C(Nc2ccc(Br)cc2)=C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccccc1	ZINC000006074062	557120671	/nfs/dbraw/zinc/12/06/71/557120671.db2.gz	USJFJCYRBXKELW-XPWALMASSA-N	0	1	442.353	4.848	40	30		IJEBMN
N=C1SC(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C(O)=C1c1nccs1	ZINC000033371114	569261753	/nfs/dbraw/zinc/26/17/53/569261753.db2.gz	NAPUICAFTBXRCV-NQDHANQRSA-N	0	1	435.530	4.578	40	30		IJEBMN
COc1cc(/C=N/c2cc(C)cc(C)c2O)c(Br)c(Br)c1O	ZINC000003141796	569440839	/nfs/dbraw/zinc/44/08/39/569440839.db2.gz	IIKVSPYVSWKCLC-FBCYGCLPSA-N	0	1	429.108	4.999	40	30		IJEBMN
CC(N=Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1	ZINC000013303217	518465781	/nfs/dbraw/zinc/46/57/81/518465781.db2.gz	FZEKHZXQZJBWSQ-XQNSMLJCSA-N	0	1	436.424	4.797	40	30		IJEBMN
Cc1ccc2[nH]c(=NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc(-c3ccccc3)c2c1	ZINC000058161102	526250718	/nfs/dbraw/zinc/25/07/18/526250718.db2.gz	LRVWQASSZBQRHY-WYMPLXKRSA-N	0	1	427.420	4.688	40	30		IJEBMN
Oc1c(Cl)cc(Br)cc1/C=N/c1ccc(I)cn1	ZINC000016430019	556607252	/nfs/dbraw/zinc/60/72/52/556607252.db2.gz	PYHASNQRHPQACI-FZSIALSZSA-N	0	1	437.462	4.558	40	30		IJEBMN
COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC(C)C)cc1	ZINC000169928136	556689927	/nfs/dbraw/zinc/68/99/27/556689927.db2.gz	KNKMTNZWWCINCI-OAQYLSRUSA-N	0	1	443.927	4.742	40	30		IJEBMN
CCc1nnc(C2=C(O)C(=Cc3cc(C)n(-c4ccc(OC)cc4)c3C)SC2=N)s1	ZINC000136638956	556722650	/nfs/dbraw/zinc/72/26/50/556722650.db2.gz	FCNJUFRUEISXCY-RDJLIJHTSA-N	0	1	438.578	4.935	40	30		IJEBMN
CCOc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1I	ZINC000409107639	556959445	/nfs/dbraw/zinc/95/94/45/556959445.db2.gz	SQWCSAWHLNSRBN-ODCIPOBUSA-N	0	1	435.187	4.550	40	30		IJEBMN
CCOc1ccccc1/N=C\c1cc(Br)cc(I)c1O	ZINC000409108612	556959846	/nfs/dbraw/zinc/95/98/46/556959846.db2.gz	XDYQSUOKHWHBAO-NVMNQCDNSA-N	0	1	446.082	4.909	40	30		IJEBMN
COc1cc(N2CCCC2)c(OC)cc1CN=Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000409108465	556959959	/nfs/dbraw/zinc/95/99/59/556959959.db2.gz	UGVBPIIKSJFTOM-MSXFZWOLSA-N	0	1	438.406	4.677	40	30		IJEBMN
CCOc1ccc(/N=C2/SC(Cc3cc(OC)c(OC)cc3Cl)C(=O)N2CC)cc1	ZINC000409142808	556975160	/nfs/dbraw/zinc/97/51/60/556975160.db2.gz	FZPPPKBQLIWKMS-YVURAWIMSA-N	0	1	448.972	4.950	40	30		IJEBMN
C#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1Cl	ZINC000059136066	557815572	/nfs/dbraw/zinc/81/55/72/557815572.db2.gz	MEWJVHSDELBCIQ-XYOKQWHBSA-N	0	1	449.290	4.816	40	30		IJEBMN
Clc1cccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)c1Cl	ZINC000034869769	555517256	/nfs/dbraw/zinc/51/72/56/555517256.db2.gz	AVYUKXLHRTUDIV-UCQKPKSFSA-N	0	1	434.375	4.605	40	30		IJEBMN
COc1cc(C=Nn2c(=S)[nH]nc2-c2ccccc2C)ccc1OC(=O)c1ccco1	ZINC000009283990	555546141	/nfs/dbraw/zinc/54/61/41/555546141.db2.gz	ZHUJAQPJQKKLEQ-YDZHTSKRSA-N	0	1	434.477	4.619	40	30		IJEBMN
CCc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCOC(C)C)cc1	ZINC000408702972	556107270	/nfs/dbraw/zinc/10/72/70/556107270.db2.gz	XGGIONOMKKKQGW-HSZRJFAPSA-N	0	1	437.536	4.651	40	30		IJEBMN
COc1ccc(/N=C2/SC(Cc3ccc(OC)c(OC)c3)C(=O)N2CC(C)C)cc1	ZINC000409140513	556972165	/nfs/dbraw/zinc/97/21/65/556972165.db2.gz	IKHBCLUPVFBOKD-ZGBROZEESA-N	0	1	428.554	4.543	40	30		IJEBMN
CCCCn1cc(CN2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)c(C)n1	ZINC000585295341	568632667	/nfs/dbraw/zinc/63/26/67/568632667.db2.gz	VWESEBBFACFYPU-UHFFFAOYSA-N	0	1	435.601	4.838	40	30		IJEBMN
CCOc1cccc(N2C(=O)C(=Cc3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)c1	ZINC000016693219	568938089	/nfs/dbraw/zinc/93/80/89/568938089.db2.gz	HVXIZQUEJQPKMH-DEDYPNTBSA-N	0	1	443.484	4.889	40	30		IJEBMN
CCc1nc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)n[nH]1	ZINC000408526367	569286406	/nfs/dbraw/zinc/28/64/06/569286406.db2.gz	ADHVKNKRWZBTAP-UHFFFAOYSA-N	0	1	429.505	4.897	40	30		IJEBMN
CCc1n[nH]c(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)n1	ZINC000408526367	569286408	/nfs/dbraw/zinc/28/64/08/569286408.db2.gz	ADHVKNKRWZBTAP-UHFFFAOYSA-N	0	1	429.505	4.897	40	30		IJEBMN
COc1ccc(C=Nn2c(=S)[nH]nc2-c2ccc(C(C)(C)C)cc2)c(OC)c1OC	ZINC000012467498	523462018	/nfs/dbraw/zinc/46/20/18/523462018.db2.gz	PNJAOMLVMODPBJ-QRVIBDJDSA-N	0	1	426.542	4.813	40	30		IJEBMN
Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1N1CCOCC1	ZINC000003191571	555895992	/nfs/dbraw/zinc/89/59/92/555895992.db2.gz	MTVCCRVIKZUDSE-RGVLZGJSSA-N	0	1	440.135	4.504	40	30		IJEBMN
CCOC(=O)Cc1ccc(-n2c(C)cc(C=NN=c3[nH]c4ccccc4n3C)c2C)cc1	ZINC000408651115	556027388	/nfs/dbraw/zinc/02/73/88/556027388.db2.gz	GNKZSOPDGFGZDI-WGOQTCKBSA-N	0	1	429.524	4.532	40	30		IJEBMN
CCOC(=O)Cc1ccc(-n2c(C)cc(C=[NH+][N-]c3nc4ccccc4n3C)c2C)cc1	ZINC000408651115	556027391	/nfs/dbraw/zinc/02/73/91/556027391.db2.gz	GNKZSOPDGFGZDI-WGOQTCKBSA-N	0	1	429.524	4.532	40	30		IJEBMN
O=C(CC1SC(=Nc2ccc(O)cc2)N(c2ccc(O)cc2)C1=O)c1ccc(F)cc1	ZINC000016754604	556638683	/nfs/dbraw/zinc/63/86/83/556638683.db2.gz	OTJFNIQEXYMQHG-KFHWJWAOSA-N	0	1	436.464	4.646	40	30		IJEBMN
O=S(=O)(N/N=C\c1c(O)ccc2ccccc21)c1cc(Cl)c(Cl)cc1Cl	ZINC000017379855	556676922	/nfs/dbraw/zinc/67/69/22/556676922.db2.gz	LGOXISZXBYBFGC-NKVSQWTQSA-N	0	1	429.712	4.818	40	30		IJEBMN
CCCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1	ZINC000408913039	556888008	/nfs/dbraw/zinc/88/80/08/556888008.db2.gz	PFYKXBBMWHIPCO-WBCKRXDOSA-N	0	1	427.482	4.631	40	30		IJEBMN
C=C(C)C[C@@H]1[C@H]([N@@H+](CC(=O)[O-])Cc2cccc(Cl)c2)CCCN1C(=O)OC(C)(C)C	ZINC000257231172	568921961	/nfs/dbraw/zinc/92/19/61/568921961.db2.gz	GFQBCBHWNUMCSE-WOJBJXKFSA-N	0	1	436.980	4.961	40	30		IJEBMN
O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(Br)c1	ZINC000085409749	526833635	/nfs/dbraw/zinc/83/36/35/526833635.db2.gz	WVSKSXNECJQLBZ-AWEZNQCLSA-N	0	1	447.335	4.750	40	30		IJEBMN
COc1cc(C=NN=c2[nH]c3ccccc3s2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	ZINC000408730920	556187243	/nfs/dbraw/zinc/18/72/43/556187243.db2.gz	VXVHMFXTRNFPLR-QRVIBDJDSA-N	0	1	448.460	4.878	40	30		IJEBMN
O=C(CC1SC(=Nc2ccc(O)cc2)N(c2ccc(O)cc2)C1=O)c1ccc(F)cc1	ZINC000016754606	556639114	/nfs/dbraw/zinc/63/91/14/556639114.db2.gz	OTJFNIQEXYMQHG-VXJVBQPQSA-N	0	1	436.464	4.646	40	30		IJEBMN
C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OC	ZINC000408853424	556871366	/nfs/dbraw/zinc/87/13/66/556871366.db2.gz	SCGLVPILTFCUJP-SDNWHVSQSA-N	0	1	447.343	4.562	40	30		IJEBMN
Oc1c(I)cc(Br)cc1/C=N/c1ccc(F)cc1F	ZINC000409104935	556954631	/nfs/dbraw/zinc/95/46/31/556954631.db2.gz	LJQAXSWKBYMYNI-NGYBGAFCSA-N	0	1	438.009	4.788	40	30		IJEBMN
CCOC(=O)COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OCC	ZINC000409107004	556959062	/nfs/dbraw/zinc/95/90/62/556959062.db2.gz	PQUSEUHYCLAZTD-YCPBAFNGSA-N	0	1	445.825	4.540	40	30		IJEBMN
C=CCn1ncc(CN2CCC[C@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c1C	ZINC000019219912	568853830	/nfs/dbraw/zinc/85/38/30/568853830.db2.gz	VCSLNEYSIFFOQV-IBGZPJMESA-N	0	1	444.501	4.684	40	30		IJEBMN
CCOC[C@@H](Cc1ccc(-c2ccccc2C#N)cc1)OC(=O)c1cccc2nc[nH]c21	ZINC000087492872	569176030	/nfs/dbraw/zinc/17/60/30/569176030.db2.gz	FVESMRLDDGOOLY-OAQYLSRUSA-N	0	1	425.488	4.906	40	30		IJEBMN
COc1ccc(/C(C)=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OC	ZINC000021486451	523360227	/nfs/dbraw/zinc/36/02/27/523360227.db2.gz	RXFUNBUIOBCEFM-TURZUDJPSA-N	0	1	427.548	4.815	40	30		IJEBMN
CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1	ZINC000408702828	556107227	/nfs/dbraw/zinc/10/72/27/556107227.db2.gz	TYVIBMQLJDEUMU-FQEVSTJZSA-N	0	1	431.891	4.873	40	30		IJEBMN
CCCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(Cl)cc1	ZINC000409078513	556948877	/nfs/dbraw/zinc/94/88/77/556948877.db2.gz	ICPKJYFQHSOUQT-XAEZOWLJSA-N	0	1	447.900	4.976	40	30		IJEBMN
Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2CCOCc2ccccc2)n1	ZINC000585294456	568633242	/nfs/dbraw/zinc/63/32/42/568633242.db2.gz	RQJWNUCKRHXCOI-XMMPIXPASA-N	0	1	428.540	4.539	40	30		IJEBMN
Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)cc1Cl	ZINC000409246358	569287554	/nfs/dbraw/zinc/28/75/54/569287554.db2.gz	BNAKPMCEDNCBDC-WOJGMQOQSA-N	0	1	447.903	4.611	40	30		IJEBMN
CC(C)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)cc1	ZINC000009262614	132311498	/nfs/dbraw/zinc/31/14/98/132311498.db2.gz	HUZXRJZHLGPVJO-BKUYFWCQSA-N	0	1	441.512	4.773	40	30		IJEBMN
COc1ccc([C@H]2C[C@](O)(C#Cc3ccccc3)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2)cc1	ZINC000013371125	525428562	/nfs/dbraw/zinc/42/85/62/525428562.db2.gz	HMDKFBMFWMDKHX-PCULNXKLSA-N	0	1	427.544	4.898	40	30		IJEBMN
Cn1c2ccccc2[nH+]c1[N-]N=Cc1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1	ZINC000408657062	556037480	/nfs/dbraw/zinc/03/74/80/556037480.db2.gz	MVQVTRLTOBBSAS-SRZZPIQSSA-N	0	1	440.257	4.950	40	30		IJEBMN
COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)Nc1ccccc1	ZINC000409064688	556941069	/nfs/dbraw/zinc/94/10/69/556941069.db2.gz	DNYZBWWRBNNKEI-KKMKTNMSSA-N	0	1	444.413	4.573	40	30		IJEBMN
C#CCOc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC	ZINC000409067282	556942156	/nfs/dbraw/zinc/94/21/56/556942156.db2.gz	QAJMPOPMIZRHKF-AUEPDCJTSA-N	0	1	427.766	4.734	40	30		IJEBMN
COc1cccc(C=NNc2ccc(C(F)(F)F)cn2)c1OCC(=O)Nc1ccccc1	ZINC000409107548	556959369	/nfs/dbraw/zinc/95/93/69/556959369.db2.gz	WTQMNGUXMOFZPN-KKMKTNMSSA-N	0	1	444.413	4.573	40	30		IJEBMN
COc1ccc(/N=C2/SC(Cc3ccc(OC)c(OC)c3)C(=O)N2CC(C)C)cc1	ZINC000409140511	556972154	/nfs/dbraw/zinc/97/21/54/556972154.db2.gz	IKHBCLUPVFBOKD-VANSDEMISA-N	0	1	428.554	4.543	40	30		IJEBMN
C[C@@H](NC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1)c1ccccc1	ZINC000102703721	557305973	/nfs/dbraw/zinc/30/59/73/557305973.db2.gz	QUJKLQMUQPLXGG-HUUJSLGLSA-N	0	1	427.552	4.597	40	30		IJEBMN
Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)cc1Cl	ZINC000409239893	569287287	/nfs/dbraw/zinc/28/72/87/569287287.db2.gz	NXMJCDSRUOFMNH-WOJGMQOQSA-N	0	1	447.903	4.611	40	30		IJEBMN
C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1	ZINC000408614672	555985523	/nfs/dbraw/zinc/98/55/23/555985523.db2.gz	GCYOTZXADQLUME-UHFFFAOYSA-N	0	1	442.924	4.958	40	30		IJEBMN
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(-c2ccccc2)cc1	ZINC000408742204	556215578	/nfs/dbraw/zinc/21/55/78/556215578.db2.gz	QCDMOAYZPIQICR-UMFTVLFGSA-N	0	1	433.920	4.773	40	30		IJEBMN
C#CCOC(=O)c1cc2[nH]c(-c3cccc(Br)c3)nc2c(Br)c1	ZINC000226344291	556684461	/nfs/dbraw/zinc/68/44/61/556684461.db2.gz	JBISSMOEXAVHJQ-UHFFFAOYSA-N	0	1	434.087	4.545	40	30		IJEBMN
COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc(Br)c3O)S2)cc1	ZINC000408960160	556899958	/nfs/dbraw/zinc/89/99/58/556899958.db2.gz	CSUGLCYNOISOFX-VGOFMYFVSA-N	0	1	439.718	4.708	40	30		IJEBMN
COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1O	ZINC000409087663	556950866	/nfs/dbraw/zinc/95/08/66/556950866.db2.gz	JIKXTECHYZQLII-IFRROFPPSA-N	0	1	434.168	4.536	40	30		IJEBMN
CC(=O)C1C(Nc2ccc(Br)cc2)=C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccccc1	ZINC000006074045	557120686	/nfs/dbraw/zinc/12/06/86/557120686.db2.gz	USJFJCYRBXKELW-DNVJHFABSA-N	0	1	442.353	4.848	40	30		IJEBMN
Cc1n[nH]c(=S)n(N=Cc2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c1=O	ZINC000147330622	569262594	/nfs/dbraw/zinc/26/25/94/569262594.db2.gz	KTEWDAQICRIAGL-NUGSKGIGSA-N	0	1	444.347	4.801	40	30		IJEBMN
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)[nH]1	ZINC000408583494	569286228	/nfs/dbraw/zinc/28/62/28/569286228.db2.gz	VARLEHPLMOGZEU-UHFFFAOYSA-N	0	1	427.961	4.528	40	30		IJEBMN
O=C(COc1ccc(C=NNc2ccc(C(F)(F)F)cn2)cc1)Nc1ccc(F)cc1	ZINC000409103768	556952166	/nfs/dbraw/zinc/95/21/66/556952166.db2.gz	YMEHGOFPDKNTMB-LUOAPIJWSA-N	0	1	432.377	4.703	40	30		IJEBMN
O=C(Oc1ccc(CN=Nc2nc3ccccc3[nH]2)cc1)c1ccccc1Br	ZINC000059417088	557822871	/nfs/dbraw/zinc/82/28/71/557822871.db2.gz	BCGUMKFNPRUJIA-YDZHTSKRSA-N	0	1	435.281	4.991	40	30		IJEBMN
C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(CC)cc2)C1=O	ZINC000107944570	569251808	/nfs/dbraw/zinc/25/18/08/569251808.db2.gz	KNGLIKAVRIAYGF-CJLVFECKSA-N	0	1	442.540	4.798	40	30		IJEBMN
Cc1ccc(N2C(=O)C(=CNc3ccc(Nc4ccccc4)cc3)C(=O)NC2=S)cc1	ZINC000408762638	556761128	/nfs/dbraw/zinc/76/11/28/556761128.db2.gz	KPXSCOQOUUHKBM-BABSMXRMSA-N	0	1	428.517	4.505	40	30		IJEBMN
CCOc1ccc(C=NNc2cc(C)nc(-c3ccc(Br)cc3)n2)c(O)c1	ZINC000006600691	556837897	/nfs/dbraw/zinc/83/78/97/556837897.db2.gz	KTGRQMOTYVMWLC-WSDLNYQXSA-N	0	1	427.302	4.765	40	30		IJEBMN
C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21	ZINC000408817565	556864211	/nfs/dbraw/zinc/86/42/11/556864211.db2.gz	NOOMKUUFVDTNSP-KGENOOAVSA-N	0	1	429.545	4.584	40	30		IJEBMN
CCOc1ccc(/N=C2/SC(Cc3ccc(OCC)c(OC)c3)C(=O)N2CC)cc1	ZINC000409139276	556971310	/nfs/dbraw/zinc/97/13/10/556971310.db2.gz	BXDAPJMVJLDWRU-VANSDEMISA-N	0	1	428.554	4.687	40	30		IJEBMN
C[C@H](NC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1)c1ccccc1	ZINC000004981579	557043042	/nfs/dbraw/zinc/04/30/42/557043042.db2.gz	QUJKLQMUQPLXGG-WERVVEIQSA-N	0	1	427.552	4.597	40	30		IJEBMN
COc1ccc(/N=C\c2cc(Br)cc(I)c2O)cc1	ZINC000059426325	557823611	/nfs/dbraw/zinc/82/36/11/557823611.db2.gz	KJMVGQPYHHTMGU-IUXPMGMMSA-N	0	1	432.055	4.519	40	30		IJEBMN
N#Cc1ccccc1CN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2O)C1=O	ZINC000409172755	569287061	/nfs/dbraw/zinc/28/70/61/569287061.db2.gz	IEEGMEMJPCIGKO-UUASQNMZSA-N	0	1	449.713	4.916	40	30		IJEBMN
CCOCCCN1C(=O)C(=O)C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)C)cc1	ZINC000085409641	521705489	/nfs/dbraw/zinc/70/54/89/521705489.db2.gz	CWEMSEQVKLWPHC-QHCPKHFHSA-N	0	1	437.536	4.824	40	30		IJEBMN
O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc(Br)c1	ZINC000085409746	526833179	/nfs/dbraw/zinc/83/31/79/526833179.db2.gz	WVSKSXNECJQLBZ-CQSZACIVSA-N	0	1	447.335	4.750	40	30		IJEBMN
Cc1cc(C=NN=c2[nH]c3ccccc3n2C)c(C)n1-c1cccc(C(=O)OC(C)C)c1	ZINC000408653415	556032018	/nfs/dbraw/zinc/03/20/18/556032018.db2.gz	IZQXYWRWOCYCJR-CVKSISIWSA-N	0	1	429.524	4.992	40	30		IJEBMN
Cc1c(Cl)c(C)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c(O)c1Br	ZINC000016249244	556594501	/nfs/dbraw/zinc/59/45/01/556594501.db2.gz	VYPZJEONUMIDQM-AWQFTUOYSA-N	0	1	426.698	4.864	40	30		IJEBMN
CC(C)OCCCN1C(=O)C(=O)C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	ZINC000170064985	556691448	/nfs/dbraw/zinc/69/14/48/556691448.db2.gz	HVNNXCDGNAMIIS-HXUWFJFHSA-N	0	1	431.891	4.873	40	30		IJEBMN
COc1ccc([C@H]2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1OC	ZINC000000895310	556740715	/nfs/dbraw/zinc/74/07/15/556740715.db2.gz	BUVGUHSBLCTTMF-VWLOTQADSA-N	0	1	443.499	4.806	40	30		IJEBMN
Oc1c(Br)cc(Br)cc1C=NNc1ccc(C(F)(F)F)cn1	ZINC000409068469	556942905	/nfs/dbraw/zinc/94/29/05/556942905.db2.gz	ROXSFIWNPQAPDL-DENHBWNVSA-N	0	1	439.029	4.777	40	30		IJEBMN
C#CCOc1c(Br)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1OCC	ZINC000409098960	556954328	/nfs/dbraw/zinc/95/43/28/556954328.db2.gz	MZAHLKSRWDZSGK-YSURURNPSA-N	0	1	442.235	4.720	40	30		IJEBMN
CCc1nnc(C2=C(O)C(=Cc3cc(C)n(-c4ccc(OC)cc4)c3C)SC2=N)s1	ZINC000033650875	569261736	/nfs/dbraw/zinc/26/17/36/569261736.db2.gz	FCNJUFRUEISXCY-VHRZHEQLSA-N	0	1	438.578	4.935	40	30		IJEBMN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(F)cc2)cc1	ZINC000078547281	520873022	/nfs/dbraw/zinc/87/30/22/520873022.db2.gz	OLHQUBOMOKKARN-QFIPXVFZSA-N	0	1	441.499	4.618	40	30		IJEBMN
O=[N+]([O-])c1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1Cl	ZINC000012465023	527325674	/nfs/dbraw/zinc/32/56/74/527325674.db2.gz	OUAAZFLOWQCWRL-QQXSKIMKSA-N	0	1	432.911	4.970	40	30		IJEBMN
Cc1ccc(S(=O)(=O)Nc2ccccc2N=CC2=NC(c3ccccc3)OC2=O)cc1	ZINC000016310590	556599674	/nfs/dbraw/zinc/59/96/74/556599674.db2.gz	ZSFWTOKBONBBEI-BUVRLJJBSA-N	0	1	433.489	4.907	40	30		IJEBMN
COc1ccc([C@@H]2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1OC	ZINC000000895328	556740637	/nfs/dbraw/zinc/74/06/37/556740637.db2.gz	BUVGUHSBLCTTMF-RUZDIDTESA-N	0	1	443.499	4.806	40	30		IJEBMN
C[C@H](NC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1)c1ccccc1	ZINC000004981577	557042916	/nfs/dbraw/zinc/04/29/16/557042916.db2.gz	QUJKLQMUQPLXGG-VNYTWHDVSA-N	0	1	427.552	4.597	40	30		IJEBMN
Oc1c(Br)cc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1	ZINC000001500349	557122967	/nfs/dbraw/zinc/12/29/67/557122967.db2.gz	DLTOKVYCSIZWRQ-RGVLZGJSSA-N	0	1	440.135	4.504	40	30		IJEBMN
N#Cc1c2c(sc1NC(=O)CSc1nc(-c3ccccc3Cl)n[nH]1)CCCC2	ZINC000000873797	557841000	/nfs/dbraw/zinc/84/10/00/557841000.db2.gz	LHOXIPWDFACPKN-UHFFFAOYSA-N	0	1	429.958	4.668	40	30		IJEBMN
CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c1C#N	ZINC000408750475	569286674	/nfs/dbraw/zinc/28/66/74/569286674.db2.gz	NPTHOXKHWXBFDS-UHFFFAOYSA-N	0	1	445.573	4.994	40	30		IJEBMN
CC(C)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)cc1	ZINC000409245505	569287467	/nfs/dbraw/zinc/28/74/67/569287467.db2.gz	UUMHLRRXAWLZGZ-FYJGNVAPSA-N	0	1	441.512	4.773	40	30		IJEBMN
CCOc1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OC	ZINC000012466883	520857508	/nfs/dbraw/zinc/85/75/08/520857508.db2.gz	XQDQCEMJYLQKKO-USHMODERSA-N	0	1	427.548	4.815	40	30		IJEBMN
COc1ccccc1NC(=O)COc1ccc(C=NN=c2[nH]c3ccccc3s2)cc1	ZINC000035415579	524596981	/nfs/dbraw/zinc/59/69/81/524596981.db2.gz	WPTGOYCCCLMBEX-OYKKKHCWSA-N	0	1	432.505	4.768	40	30		IJEBMN
COc1ccccc1NC(=O)COc1ccc(C=[NH+][N-]c2nc3ccccc3s2)cc1	ZINC000035415579	524596986	/nfs/dbraw/zinc/59/69/86/524596986.db2.gz	WPTGOYCCCLMBEX-OYKKKHCWSA-N	0	1	432.505	4.768	40	30		IJEBMN
Oc1c(Br)cc(Cl)cc1/C=N/c1ccc(I)cn1	ZINC000001231827	555686599	/nfs/dbraw/zinc/68/65/99/555686599.db2.gz	CFEJBNVAVZHIEQ-FZSIALSZSA-N	0	1	437.462	4.558	40	30		IJEBMN
O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)ccc1Cl	ZINC000001657200	555708624	/nfs/dbraw/zinc/70/86/24/555708624.db2.gz	POFWHKKSVHDWFL-NGYBGAFCSA-N	0	1	443.095	4.521	40	30		IJEBMN
C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1	ZINC000408617205	555988454	/nfs/dbraw/zinc/98/84/54/555988454.db2.gz	IRQFCXRLJPYNIH-UHFFFAOYSA-N	0	1	442.924	4.958	40	30		IJEBMN
Oc1ccc(Br)cc1/C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1	ZINC000013940990	556338300	/nfs/dbraw/zinc/33/83/00/556338300.db2.gz	SEDLFKFFXOJHFA-QQXSKIMKSA-N	0	1	448.364	4.876	40	30		IJEBMN
CCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1cc(C)ccc1C	ZINC000408910108	556887525	/nfs/dbraw/zinc/88/75/25/556887525.db2.gz	WHDWCNYAZIDLQJ-ZIKOHYJISA-N	0	1	427.482	4.550	40	30		IJEBMN
Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3C#N)o2)C(=O)NC1=S	ZINC000409108868	569286951	/nfs/dbraw/zinc/28/69/51/569286951.db2.gz	WRJASYXSYVBGAB-GZTJUZNOSA-N	0	1	447.903	4.611	40	30		IJEBMN
CC(C)Oc1ccccc1/C=N/N=C1\NC(=O)[C@@H](Cc2cccc(Cl)c2Cl)S1	ZINC000012197136	519783856	/nfs/dbraw/zinc/78/38/56/519783856.db2.gz	DPPHSIXLYTUFHE-TVSCDJBNSA-N	0	1	436.364	4.945	40	30		IJEBMN
COC(=O)c1cccc(Cn2cc(CN=Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)c1	ZINC000408541600	555801532	/nfs/dbraw/zinc/80/15/32/555801532.db2.gz	GULLLMVYICFIFS-AFUMVMLFSA-N	0	1	428.448	4.830	40	30		IJEBMN
Cn1c2ccccc2nc1N=NCc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000408652281	556032637	/nfs/dbraw/zinc/03/26/37/556032637.db2.gz	HRBDLUCDZNRQLM-LPYMAVHISA-N	0	1	432.396	4.628	40	30		IJEBMN
CCc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)C(=O)C(=O)N2CCCOC(C)C)cc1	ZINC000408702974	556107164	/nfs/dbraw/zinc/10/71/64/556107164.db2.gz	XGGIONOMKKKQGW-QHCPKHFHSA-N	0	1	437.536	4.651	40	30		IJEBMN
O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Br)cc(Cl)c1O	ZINC000016428161	556606831	/nfs/dbraw/zinc/60/68/31/556606831.db2.gz	DUUJGUCIBFVKRI-AWNIVKPZSA-N	0	1	427.682	4.839	40	30		IJEBMN
C=CCOC(=O)c1cc2[nH]c(-c3ccc(I)cc3)nc2c(Cl)c1	ZINC000226344394	556684499	/nfs/dbraw/zinc/68/44/99/556684499.db2.gz	BEHHFGYNWSCDTD-UHFFFAOYSA-N	0	1	438.652	4.831	40	30		IJEBMN
CCCN1C2=C(C(=O)CCC2)C(c2cc(OCC)c(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O	ZINC000409043869	556930063	/nfs/dbraw/zinc/93/00/63/556930063.db2.gz	FPYGPFRFMOBIKP-UHFFFAOYSA-N	0	1	440.496	4.523	40	30		IJEBMN
CN(C)c1ccc(/N=C\c2cc(Br)cc(I)c2O)cc1	ZINC000409099389	556954583	/nfs/dbraw/zinc/95/45/83/556954583.db2.gz	RCDZFACXZGKYJX-NVMNQCDNSA-N	0	1	445.098	4.576	40	30		IJEBMN
COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1O	ZINC000038179854	569262091	/nfs/dbraw/zinc/26/20/91/569262091.db2.gz	SLJWYDPDGODTLJ-FSJBWODESA-N	0	1	425.828	4.965	40	30		IJEBMN
FC(F)Oc1ccc(C=Nn2c(=S)[nH]nc2Cc2ccc(Br)cc2)cc1	ZINC000012487987	527695766	/nfs/dbraw/zinc/69/57/66/527695766.db2.gz	MTOLHBJBDYZERN-UFFVCSGVSA-N	0	1	439.285	4.778	40	30		IJEBMN
CCOC(=O)COc1c(Cl)cc(CN=Nc2ccc(C(F)(F)F)cn2)cc1Cl	ZINC000409118358	556960604	/nfs/dbraw/zinc/96/06/04/556960604.db2.gz	QDTBLSAVJSZWTO-HCBMXOAHSA-N	0	1	436.217	4.795	40	30		IJEBMN
CCOc1ccc(/N=C2/SC(Cc3ccc(OCC)c(OC)c3)C(=O)N2CC)cc1	ZINC000409139277	556971348	/nfs/dbraw/zinc/97/13/48/556971348.db2.gz	BXDAPJMVJLDWRU-ZGBROZEESA-N	0	1	428.554	4.687	40	30		IJEBMN
N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2O)C1=O	ZINC000409173554	569287079	/nfs/dbraw/zinc/28/70/79/569287079.db2.gz	LTAVANXPJLCCIG-GIDUJCDVSA-N	0	1	449.713	4.916	40	30		IJEBMN
O=[N+]([O-])c1ccc(Cl)c(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1	ZINC000012465291	527355872	/nfs/dbraw/zinc/35/58/72/527355872.db2.gz	IWGKZMLRJNEDEM-QQXSKIMKSA-N	0	1	432.911	4.970	40	30		IJEBMN
Cc1cc(C=NN=c2[nH]c3ccccc3n2C)c(C)n1-c1ccc(C(=O)OC(C)C)cc1	ZINC000408647281	556022786	/nfs/dbraw/zinc/02/27/86/556022786.db2.gz	BNXRJMVHYSLYIX-CVKSISIWSA-N	0	1	429.524	4.992	40	30		IJEBMN
Cc1ccc(N2C(=O)C(=CNc3ccc(Nc4ccccc4)cc3)C(=O)NC2=S)cc1	ZINC000408762647	556761035	/nfs/dbraw/zinc/76/10/35/556761035.db2.gz	KPXSCOQOUUHKBM-QEMKNDADSA-N	0	1	428.517	4.505	40	30		IJEBMN
C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21	ZINC000408811188	556862367	/nfs/dbraw/zinc/86/23/67/556862367.db2.gz	KOQQSIYBTLRFEG-CPNJWEJPSA-N	0	1	449.963	4.929	40	30		IJEBMN
CCOC[C@H](Cc1ccc(-c2ccccc2C#N)cc1)OC(=O)c1cccc2nc[nH]c21	ZINC000087492873	569175990	/nfs/dbraw/zinc/17/59/90/569175990.db2.gz	FVESMRLDDGOOLY-NRFANRHFSA-N	0	1	425.488	4.906	40	30		IJEBMN
COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC(C)C)c1	ZINC000169939251	556689821	/nfs/dbraw/zinc/68/98/21/556689821.db2.gz	CFXQIPFYENYIEL-NRFANRHFSA-N	0	1	443.927	4.742	40	30		IJEBMN
CCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1c(C)cccc1C	ZINC000408905716	556884187	/nfs/dbraw/zinc/88/41/87/556884187.db2.gz	CVLQPTGPYFNVSQ-XVURBDKZSA-N	0	1	427.482	4.550	40	30		IJEBMN
COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)cc([N+](=O)[O-])c1O	ZINC000408912882	556886878	/nfs/dbraw/zinc/88/68/78/556886878.db2.gz	OMLZTEMDMVDRTC-ZIKOHYJISA-N	0	1	427.482	4.630	40	30		IJEBMN
COc1ccccc1/N=C/c1cc(Br)cc(I)c1O	ZINC000409107296	556959353	/nfs/dbraw/zinc/95/93/53/556959353.db2.gz	QSMORTFYYAGUMX-CAOOACKPSA-N	0	1	432.055	4.519	40	30		IJEBMN
COc1ccc([C@H]2C[C@](O)(C#Cc3ccccc3)[C@@H](C)[C@H](c3ccc(OC)cc3)N2)cc1	ZINC000101170115	557120800	/nfs/dbraw/zinc/12/08/00/557120800.db2.gz	HMDKFBMFWMDKHX-XWARINQRSA-N	0	1	427.544	4.898	40	30		IJEBMN
CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1	ZINC000019632564	557502036	/nfs/dbraw/zinc/50/20/36/557502036.db2.gz	ODGQQCTYRQXMCK-AWQFTUOYSA-N	0	1	440.750	4.782	40	30		IJEBMN
N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1Cc1ccc(Cl)cc1Cl	ZINC000225872176	569409517	/nfs/dbraw/zinc/40/95/17/569409517.db2.gz	RLNNJBORZANCKO-UHFFFAOYSA-N	0	1	440.378	4.619	40	30		IJEBMN
C#CCOC(=O)c1cc2[nH]c(-c3ccccc3Br)nc2c(Br)c1	ZINC000226344230	556684467	/nfs/dbraw/zinc/68/44/67/556684467.db2.gz	XGZZNOBNONUGNI-UHFFFAOYSA-N	0	1	434.087	4.545	40	30		IJEBMN
C=CCOc1cc(Br)c(CN=Nc2ccc(C(F)(F)F)cn2)cc1OC	ZINC000409074820	556943533	/nfs/dbraw/zinc/94/35/33/556943533.db2.gz	SBDVYFHEOJQXHS-NUGSKGIGSA-N	0	1	430.224	4.882	40	30		IJEBMN
COc1cc(C=NNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OC	ZINC000409100733	556955500	/nfs/dbraw/zinc/95/55/00/556955500.db2.gz	RXEOIUXUJJRYBP-WNFQYIGGSA-N	0	1	448.195	4.839	40	30		IJEBMN
C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)c2ccccc21	ZINC000409236551	557018584	/nfs/dbraw/zinc/01/85/84/557018584.db2.gz	STTXBFODVAXCPY-KGENOOAVSA-N	0	1	429.545	4.782	40	30		IJEBMN
CCOc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)cc([N+](=O)[O-])c1O	ZINC000101013476	557281025	/nfs/dbraw/zinc/28/10/25/557281025.db2.gz	OJGDLVSMHUCHBH-STCVOBJUSA-N	0	1	433.873	4.586	40	30		IJEBMN
C=CCn1ncc(CN2CCC[C@@H]2Cn2c3ccc(C)cc3c(=O)cc2C(F)(F)F)c1C	ZINC000019219915	568853738	/nfs/dbraw/zinc/85/37/38/568853738.db2.gz	VCSLNEYSIFFOQV-LJQANCHMSA-N	0	1	444.501	4.684	40	30		IJEBMN
O=C(c1cccs1)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1	ZINC000085409818	526833865	/nfs/dbraw/zinc/83/38/65/526833865.db2.gz	LKGSROYWLBXUAD-CQSZACIVSA-N	0	1	447.335	4.750	40	30		IJEBMN
Cc1cc(C=C2C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)n1-c1sc(C)c(C)c1C#N	ZINC000083295050	556696693	/nfs/dbraw/zinc/69/66/93/556696693.db2.gz	AIJJHRGWJBPCMK-GIJQJNRQSA-N	0	1	448.504	4.739	40	30		IJEBMN
Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1Cl	ZINC000409409973	557103285	/nfs/dbraw/zinc/10/32/85/557103285.db2.gz	KIJNVBPWLQJQOH-UHFFFAOYSA-N	0	1	439.924	4.768	40	30		IJEBMN
CCOc1c(Br)cc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc1OC	ZINC000057622579	557476094	/nfs/dbraw/zinc/47/60/94/557476094.db2.gz	KTZPCUPISGSYQD-RGVLZGJSSA-N	0	1	433.331	4.660	40	30		IJEBMN
N#Cc1ccc(Nc2cccc(C3CCN(Cc4cnn(C5CCCC5)c4)CC3)n2)cn1	ZINC000585293601	568633169	/nfs/dbraw/zinc/63/31/69/568633169.db2.gz	JOEIFRYBOWWJGG-UHFFFAOYSA-N	0	1	427.556	4.783	40	30		IJEBMN
Cc1cc(C=NN=c2[nH]c3ccccc3n2C)c(C)n1-c1ccccc1C(=O)OC(C)C	ZINC000408662331	556042999	/nfs/dbraw/zinc/04/29/99/556042999.db2.gz	RHTOUEZIRJFOJS-CVKSISIWSA-N	0	1	429.524	4.992	40	30		IJEBMN
CCn1c2ccccc2[nH]c1=NN=Cc1cc(C)n(-c2ccc([N+](=O)[O-])cc2OC)c1C	ZINC000408692472	556095798	/nfs/dbraw/zinc/09/57/98/556095798.db2.gz	NDSIAJMGSSYJHP-ZVHZXABRSA-N	0	1	432.484	4.827	40	30		IJEBMN
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Nc2ccccc2)cc1	ZINC000408740573	556213003	/nfs/dbraw/zinc/21/30/03/556213003.db2.gz	HBVDBXSFVQVMST-LEEXQRRLSA-N	0	1	448.935	4.850	40	30		IJEBMN
O=S(=O)(Nc1ncccn1)c1ccc(/N=C/c2c3ccccc3nc3ccccc23)cc1	ZINC000017130864	556669149	/nfs/dbraw/zinc/66/91/49/556669149.db2.gz	RUOZKQJWZHJYMO-JVWAILMASA-N	0	1	439.500	4.729	40	30		IJEBMN
C=CCc1cc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc(OCC)c1OC	ZINC000059136397	568788423	/nfs/dbraw/zinc/78/84/23/568788423.db2.gz	POGHXHUIZXRFQW-FOWTUZBSSA-N	0	1	440.496	4.633	40	30		IJEBMN
COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2CCCOC(C)C)cc1	ZINC000169928138	556690027	/nfs/dbraw/zinc/69/00/27/556690027.db2.gz	KNKMTNZWWCINCI-NRFANRHFSA-N	0	1	443.927	4.742	40	30		IJEBMN
COc1cc(C=Nn2c(=S)[nH]nc2Cc2cccc3ccccc32)cc(OC)c1OC	ZINC000003259369	556807172	/nfs/dbraw/zinc/80/71/72/556807172.db2.gz	JZPCXWKQNWWGFQ-ZVHZXABRSA-N	0	1	434.521	4.593	40	30		IJEBMN
COCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CCCC2=O	ZINC000409036891	556928715	/nfs/dbraw/zinc/92/87/15/556928715.db2.gz	MKTIQOAPMQYTTM-UHFFFAOYSA-N	0	1	436.335	4.759	40	30		IJEBMN
CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(Br)c2O)cc1	ZINC000019632559	557502084	/nfs/dbraw/zinc/50/20/84/557502084.db2.gz	MEYQMNBBOFDLQU-AWQFTUOYSA-N	0	1	440.750	4.782	40	30		IJEBMN
CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(F)cc2)cc1	ZINC000078547277	520874207	/nfs/dbraw/zinc/87/42/07/520874207.db2.gz	OLHQUBOMOKKARN-JOCHJYFZSA-N	0	1	441.499	4.618	40	30		IJEBMN
CCOCCCN1C(=O)C(=O)C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)C)cc1	ZINC000085409639	521705650	/nfs/dbraw/zinc/70/56/50/521705650.db2.gz	CWEMSEQVKLWPHC-HSZRJFAPSA-N	0	1	437.536	4.824	40	30		IJEBMN
O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Nc2ccccc2)cc1	ZINC000408740576	556212913	/nfs/dbraw/zinc/21/29/13/556212913.db2.gz	HBVDBXSFVQVMST-UMFTVLFGSA-N	0	1	448.935	4.850	40	30		IJEBMN
N=C1SC(=Cc2ccc(OCC(=O)Nc3ccccc3)cc2)C(O)=C1c1nccs1	ZINC000137265830	556723437	/nfs/dbraw/zinc/72/34/37/556723437.db2.gz	NAPUICAFTBXRCV-NCNVOFJUSA-N	0	1	435.530	4.578	40	30		IJEBMN
Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2CCOCc2ccccc2)n1	ZINC000585294455	557234531	/nfs/dbraw/zinc/23/45/31/557234531.db2.gz	RQJWNUCKRHXCOI-DEOSSOPVSA-N	0	1	428.540	4.539	40	30		IJEBMN
C[C@@H](NC(=O)C(C#N)c1nc2ccccc2nc1N1C[C@@H](C)C[C@H](C)C1)c1ccccc1	ZINC000102703726	557305908	/nfs/dbraw/zinc/30/59/08/557305908.db2.gz	QUJKLQMUQPLXGG-CTAFRAEOSA-N	0	1	427.552	4.597	40	30		IJEBMN
Cc1cccc(NC(=O)C(N=Nc2ccc(Cl)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000102108079	568876395	/nfs/dbraw/zinc/87/63/95/568876395.db2.gz	YCBMKZXBTXUTHI-QOMWVZHYSA-N	0	1	436.855	4.846	40	30		IJEBMN
CCOc1cc(C=Nn2c(=S)[nH]nc2-c2ccccc2)cc(Br)c1OC	ZINC000057622578	569249583	/nfs/dbraw/zinc/24/95/83/569249583.db2.gz	YOWGJOTWAWEQJO-RGVLZGJSSA-N	0	1	433.331	4.660	40	30		IJEBMN
O=[N+]([O-])c1cc(/C=N\NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)ccc1Cl	ZINC000031669899	556525531	/nfs/dbraw/zinc/52/55/31/556525531.db2.gz	POFWHKKSVHDWFL-FXBPXSCXSA-N	0	1	443.095	4.521	40	30		IJEBMN
O=C(COc1ccccc1C=NNc1ccc(C(F)(F)F)cn1)Nc1ccc(F)cc1	ZINC000409098606	556954027	/nfs/dbraw/zinc/95/40/27/556954027.db2.gz	QUIHXROZAADFKZ-LUOAPIJWSA-N	0	1	432.377	4.703	40	30		IJEBMN
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NN=Cc1cc2c(cc1Br)OCO2	ZINC000409102933	556956590	/nfs/dbraw/zinc/95/65/90/556956590.db2.gz	UTDMSRAPXGOAIF-IOXNKQMXSA-N	0	1	432.152	4.551	40	30		IJEBMN
Cc1ccc(NC(=O)COC(=O)c2ccc(C=NNc3nc4ccccc4s3)cc2)cc1	ZINC000409209983	557004378	/nfs/dbraw/zinc/00/43/78/557004378.db2.gz	HNGISFGXEOEOIP-QFEZKATASA-N	0	1	444.516	4.846	40	30		IJEBMN
CC(=O)C1C(Nc2ccc(Br)cc2)=C[C@@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccccc1	ZINC000006074070	557120667	/nfs/dbraw/zinc/12/06/67/557120667.db2.gz	USJFJCYRBXKELW-RJGXRXQPSA-N	0	1	442.353	4.848	40	30		IJEBMN