smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N#Cc1c(NC(=O)C(=O)N/N=C/c2ccccc2Br)sc2c1CCCC2	4210126	AUXPJDYVUQDTMW-UFFVCSGVSA-N	431.315	3.350	50	50	IGGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	4259559	JQDSBCNJMHTPSZ-ZMOGYAJESA-N	437.383	3.482	50	50	IGGA	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2cccc3ccccc23)S(C)(=O)=O)cc1	2907271	BPNJOXUHLBMXRT-PFRBSUFTSA-N	425.510	3.153	50	50	IGGA	
COc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OC)c1	4366340	GQPSTHGFXIEVFX-MFKUBSTISA-N	434.448	3.452	50	50	IGGA	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@@]2(O)C(=O)CBr	257347246	BLFXEDOPIAAGFB-OLVSBPHCSA-N	427.379	3.264	50	50	IGGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@@H]1c1ccccc1	4019918	JGKSTOBWRMXIKK-NRFANRHFSA-N	434.521	3.248	50	50	IGGA	
O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/C=C/c1ccccc1[N+](=O)[O-]	13496632	RUVZFQTYGRCFAU-GTOPXLJYSA-N	441.919	3.181	50	50	IGGA	
COc1cc(-c2n[nH]c3c2[C@@H](c2ccccc2[N+](=O)[O-])C(C#N)=C(N)O3)cc(OC)c1OC	15768007	XVVJMFXJAXBMLY-KRWDZBQOSA-N	449.423	3.229	50	50	IGGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(Br)c1O	1228344	DGGASWZYVCAPMM-HNNXBMFYSA-N	441.237	3.488	50	50	IGGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccc(O)c2)cc1	2520302	WCDPTKHWYVTYLH-MFKUBSTISA-N	446.463	3.132	50	50	IGGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	2532117	NZFGOKZYUFTDJN-JTGRZGOYSA-N	445.450	3.325	50	50	IGGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1	9122824	TWDBYFVPQAWTNI-DJKKODMXSA-N	430.218	3.217	50	50	IGGA	
CC(C)(C)OC(=O)NC[C@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	1857777567	UBPYXKKVNRBCAK-IBGZPJMESA-N	429.633	3.449	50	50	IGGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1cnccn1)c1ccccc1	2542625	ULROQQJAEKWGQQ-FOKLQQMPSA-N	425.242	3.222	50	50	IGGA	
COc1ccc(N(CC(=O)N/N=C/c2cccs2)S(=O)(=O)c2ccccc2)cc1	2899058	PJRGDGILGCNZQU-KGENOOAVSA-N	429.523	3.102	50	50	IGGA	
O=C(N/N=C1\C(=O)Nc2ccc(F)cc21)/C(=C/c1ccccc1)NC(=O)c1ccccc1	15015411	KDYGLZGVROEPBS-MOSHPQCFSA-N	428.423	3.069	50	50	IGGA	
C/C(=N\NC(=O)c1c(Cl)cnn1C)c1cccc(NC(=O)COc2ccccc2)c1	8453856	XLNLFKUQTGIGBS-AFUMVMLFSA-N	425.876	3.245	50	50	IGGA	
COc1ccc(/C=N\NC(=O)COc2cccc(Cl)c2)cc1I	32593038	JARQTRHPDNWKAW-OCKHKDLRSA-N	444.656	3.482	50	50	IGGA	
COc1ccc(-c2n[nH]cc2/C=N\NC(=O)c2ccccc2I)cc1	15746536	RAJJYWHSEBWNPM-NHDPSOOVSA-N	446.248	3.454	50	50	IGGA	
O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21)c1cccc([N+](=O)[O-])c1	25782712	CSQVHORHDVNDGT-ATJXCDBQSA-N	445.391	3.184	50	50	IGGA	
CN1C(=O)/C(=N\NC(=O)COc2ccc3ccccc3c2)c2cc(Br)ccc21	1228086	SCRABEYQTWFXEK-GFMRDNFCSA-N	438.281	3.478	50	50	IGGA	
COc1ccc(/C=N\NC(=O)c2ccc(Cn3cc(Br)cn3)o2)cc1OC	32573556	USDDQBIEKWZSSA-ZBKNUEDVSA-N	433.262	3.068	50	50	IGGA	
CC[C@H](C)NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@@H]1C)[C@@]24OO3	253388486	LLEYTMCHSAVWTC-FVVHBMCGSA-N	439.549	3.433	50	50	IGGA	biogenic
COc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(S(N)(=O)=O)cc3)n2)cc1OC	2296282	SCDBPIOWDVWELI-SDNWHVSQSA-N	442.522	3.451	50	50	IGGA	
CCc1ccc(OCc2ccc(C(=O)NNC(=S)NCCCN(CC)CC)o2)cc1	20613907	UUVBQPHOVVWZHE-UHFFFAOYSA-N	432.590	3.262	50	50	IGGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cc(C2CC2)n[nH]1	5353342	IOAASWDESKFXPE-UBKPWBPPSA-N	428.084	3.282	50	50	IGGA	
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccccc1O	1208277	MTYPNDWMMIRFMJ-ZVHZXABRSA-N	430.493	3.277	50	50	IGGA	
O=C(N/N=C/c1ccc(O)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4259722	AWMMEIJFMFLOEM-ZMOGYAJESA-N	436.855	3.387	50	50	IGGA	
COc1cc(/C=C(/C#N)C(=O)NC[C@@H]2CCCO2)ccc1OCc1ccc(C(=O)O)cc1	15836525	ODJFTKRGQOEJAX-FJZBCQJGSA-N	436.464	3.175	50	50	IGGA	
O=C(NNC(=O)c1ccc(Br)o1)c1ccc(NC(=O)c2ccccc2)cc1	1120429	MPQDYLJVMYGFRE-UHFFFAOYSA-N	428.242	3.369	50	50	IGGA	
COc1cc(OC)c([C@@H]2C(C#N)=C(N)Oc3c2c(O)cc2oc(=O)cc(C)c32)cc1OC	1226941	GKBILTWJXAAULX-HXUWFJFHSA-N	436.420	3.051	50	50	IGGA	
O=C(O)COc1ccc(/C=N/NC(=O)CSCc2ccccc2Br)cc1	7003315	CYAITBUAKDDNBK-AWQFTUOYSA-N	437.315	3.296	50	50	IGGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1cc(-c2ccc3c(c2)OCO3)n[nH]1	9089024	XFNZFXQWSKBOCX-DNTJNYDQSA-N	429.230	3.037	50	50	IGGA	
O=C(N/N=C/c1ccc(O)cc1O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	2521904	IIMLEFASKLWZNO-WSDLNYQXSA-N	445.884	3.316	50	50	IGGA	
COc1cc(/C=N/NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)cc(OC)c1O	2783444	PFZDBDXHQNEWCF-AUEPDCJTSA-N	426.395	3.043	50	50	IGGA	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)C(=O)Nc2ccccc2)cc1	4292387	GHQCZSDMKCZKRE-MFKUBSTISA-N	431.448	3.141	50	50	IGGA	
COc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(I)c1O	15219989	LDLRIEOHTYUAAP-WDZFZDKYSA-N	436.205	3.257	50	50	IGGA	
CNS(=O)(=O)NC1CCN(Cc2cnc([C@H](C)O[Si](C)(C)C(C)(C)C)s2)CC1	241170962	KDEHNSBOVBXBQH-AWEZNQCLSA-N	448.731	3.244	50	50	IGGA	
O=C(COc1ccc(Cl)cc1Cl)NNC(=S)Nc1ccc2c(c1)OCCO2	17095703	UEUPEILBAFQCQN-UHFFFAOYSA-N	428.297	3.161	50	50	IGGA	
O=C(N/N=C/c1ccc(F)cc1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	2941029	WZRWWMYWTMXYJE-NWZXOKCJSA-N	431.423	3.476	50	50	IGGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)c1	4287109	YQXBNZTZINRUAI-MFKUBSTISA-N	447.447	3.012	50	50	IGGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(OC)cc4)c32)cc([N+](=O)[O-])c1O	36031988	YSJGZWAMVONZCJ-QGZVFWFLSA-N	449.423	3.316	50	50	IGGA	
COc1cc2c(cc1OC)CN(C(=O)CN(NC(=O)OC(C)(C)C)[C@H](C)C1CC1)CC2	225579111	LDBGERYPTLPAEO-OAHLLOKOSA-N	433.549	3.129	50	50	IGGA	
O=C(Cc1ccccc1)N/N=C1\C(=O)Nc2c(Br)cc(Br)cc21	13476622	FUDKGPKHHHHWJL-UHFFFAOYSA-N	437.091	3.227	50	50	IGGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1c(O)ccc2ccccc12	2566880	IYQGJVYDMKZGRU-FOKLQQMPSA-N	426.270	3.188	50	50	IGGA	
COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1	16346730	SDOUZHKPHPTLRZ-LBPRGKRZSA-N	436.852	3.494	50	50	IGGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	4260259	BWOPDRILSLVEOM-CIAFOILYSA-N	425.422	3.405	50	50	IGGA	
O=C(O)Cn1cc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)c2ccccc21	32625312	XMOFWDLCLBHPPF-YSMPRRRNSA-N	427.460	3.112	50	50	IGGA	
CCn1c(SCC(=O)N/N=C(\C)c2ccc(O)cc2)nnc1-c1ccc(OC)cc1	864060	ACJJSVKCXOGTDU-HYARGMPZSA-N	425.514	3.312	50	50	IGGA	
C/C(=N/NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(N2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1	100654799	APIVZOCQTYVLJC-PTUUNUGASA-N	434.452	3.428	50	50	IGGA	
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)[C@H]1COc2ccc(C(C)(C)C)cc2O1	252522830	BGJUJRUOQRPRCL-RNRKLAHPSA-N	434.496	3.062	50	50	IGGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2O)cc1	4258986	TTWCJGNDCYJKPY-FSJBWODESA-N	448.317	3.214	50	50	IGGA	
C=CCOc1ccc(Br)c(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)c1	4210291	ZCTDLJDIQCUJAF-FSJBWODESA-N	430.302	3.202	50	50	IGGA	
COc1cc([C@H]2C(C#N)=C(N)N3C(=O)c4ccccc4SC3=C2C#N)cc(OC)c1OC	9695502	ZFYJZYRYPDUBID-IBGZPJMESA-N	446.488	3.487	50	50	IGGA	
COC(=O)c1cc(C)sc1NC(=S)NNC(=O)CSCc1ccc(F)cc1	17095502	YBFVMCLZQPPREB-UHFFFAOYSA-N	427.548	3.233	50	50	IGGA	
Cc1cccc2c1NC(=O)/C2=N\NC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2	17102837	QIWZYJQJWSEATP-NAZSJPOASA-N	438.919	3.008	50	50	IGGA	
Cc1noc(C)c1C(C)(C)C(=O)N1CCC(CNC(=O)CCl)(c2ccccc2)CC1	1875386437	QEIHBJLQXMCGJS-UHFFFAOYSA-N	431.964	3.484	50	50	IGGA	
COc1ccc(OC)c([C@@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccc4)c(=O)c32)c1	1472152	UETYUQSZXZVAIX-JOCHJYFZSA-N	429.476	3.440	50	50	IGGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1O)/C(=C/c1ccccc1)NC(=O)c1ccccc1	2906123	WSCADKIISKLEFG-MECGSCCCSA-N	430.420	3.222	50	50	IGGA	
CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)NNC(=O)COc1cc(C)c(Cl)c(C)c1)[C@@H]2C(=O)O	225586307	CWVJEZJFMPIVDL-OHDICMOHSA-N	434.920	3.176	50	50	IGGA	
COc1cc(/C=N/NC(=O)[C@H](O)c2ccccc2)ccc1OC(=O)/C=C/c1ccccc1	2553721	GKOLFZFPRFIRBB-PKGHUADQSA-N	430.460	3.498	50	50	IGGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1n[nH]c2c1CCCC2	820804	HXYKSQOXFGRPMW-CNHKJKLMSA-N	442.111	3.283	50	50	IGGA	
Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C#N)=C(N)N(c2ccc(F)c(Cl)c2)C2=C1C(=O)OC2	12462566	GMYSOTUIPOOGMC-QFIPXVFZSA-N	436.830	3.002	50	50	IGGA	biogenic
N#C/C(=C\Nc1ccc(S(N)(=O)=O)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	85877969	QFFKQWBKFDXULM-JLHYYAGUSA-N	427.467	3.342	50	50	IGGA	
O=C(/C=C\n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1	96170454	DEVSOMFAQLZNKR-RJRFIUFISA-N	443.311	3.387	50	50	IGGA	investigational
COc1c(OC(C)=O)ccc(/C=N\NC(=O)c2ccc(Br)cc2)c1[N+](=O)[O-]	9846748	PXRIZEHLRIFXPP-OCKHKDLRSA-N	436.218	3.055	50	50	IGGA	
CCOc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	919050	XBUKIBKBTIDLEL-ZVHZXABRSA-N	434.408	3.372	50	50	IGGA	
BrC[C@@H](Br)COCOC[C@H](Br)CBr	2527966	DUQWOWBBMLWHPB-RNFRBKRXSA-N	447.787	3.294	50	50	IGGA	in-vitro
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N/N=C/c1cccs1	2907677	FTXQWXNKIRFXLX-DEDYPNTBSA-N	444.494	3.002	50	50	IGGA	
C/C(=N\NC(=O)c1ccccc1NC(=O)c1ccccc1F)c1cccc(-n2cnnn2)c1	25783181	HNMCYCGBPCWSPK-JFLMPSFJSA-N	443.442	3.208	50	50	IGGA	
O=C(N/N=C/c1ccccc1O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4282457	KKTKOTFBNAVVES-ZMOGYAJESA-N	436.855	3.387	50	50	IGGA	
O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1	1772613284	PDMXSCCBEBCTGX-UHFFFAOYSA-N	436.582	3.478	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(C)c3)cc2)cc1	2520346	JIGHGIDIACOGML-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]2(C)[C@@]1(O)C(=O)CO	257349481	OKWSMPYQIYKVDC-PFNJXJNGSA-N	427.368	3.412	50	50	IGGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)cc1	4261053	AWSONHMHLLMVGM-DHRITJCHSA-N	444.447	3.065	50	50	IGGA	
O=C(N/N=C\c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1ccc([N+](=O)[O-])cc1	30774201	RQMCFCKJGAGPJG-FMCGGJTJSA-N	433.376	3.307	50	50	IGGA	
C=CC(=O)N1CCC(C(=O)NNC(=S)Nc2cc(C(F)(F)F)ccc2Cl)CC1	1875302758	GCIVRGUPWIKORW-UHFFFAOYSA-N	434.871	3.101	50	50	IGGA	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	239173625	OIBRILGSPARKCA-JNWWKETESA-N	441.119	3.172	50	50	IGGA	
COc1ccc(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1OC	4209336	IHNNFKCTDBGGRA-AUEPDCJTSA-N	431.901	3.452	50	50	IGGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1c[nH]c2ccc(Br)cc12	4229750	GTRXYSXRWBAMRU-NUGSKGIGSA-N	433.693	3.464	50	50	IGGA	
N#CC1=C(N)N(c2ccc(F)cc2)C2=C([C@@H]1c1cccc([N+](=O)[O-])c1)S(=O)(=O)CC2	1429893	QNSUDINIEMQGLF-GOSISDBHSA-N	426.429	3.062	50	50	IGGA	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCSSCCC(=O)O	1875388477	CDNALKYPTUVRJE-HNNXBMFYSA-N	428.576	3.095	50	50	IGGA	
CC(C)COC(=O)c1ccc(NC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4[C@@H](Br)[C@@H]2C[C@@H]43)cc1	239274995	BBAYYKSSPATUCP-FFRIZKCHSA-N	436.302	3.009	50	50	IGGA	
COc1cc(C=NNC(=O)[C@@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)ccc1O	245241479	FNRKJAHHZTZJTE-CHWSQXEVSA-N	440.525	3.008	50	50	IGGA	
N#CC1=C(N)N(c2ccc(F)cc2)C2=C([C@H]1c1cccc([N+](=O)[O-])c1)S(=O)(=O)CC2	1429892	QNSUDINIEMQGLF-SFHVURJKSA-N	426.429	3.062	50	50	IGGA	
CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc4c(c2)OCO4)C(C#N)=C(N)O3)cc1OC	4003950	ZTVYLXDJGMZHFH-IBGZPJMESA-N	432.436	3.431	50	50	IGGA	
CCCc1n[nH]c2c1[C@@H](c1ccc(OC)c(Cn3nnc4ccccc43)c1)C(C#N)=C(N)O2	4014673	ZIWIFQWCVNJBCS-NRFANRHFSA-N	441.495	3.382	50	50	IGGA	
C/C(=N/NC(=O)c1cccc(Br)c1)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C	25781980	YGGDHJDUPWWZSS-JAIQZWGSSA-N	443.261	3.400	50	50	IGGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cnccn3)cc2OC)cc1	2531540	JSMSGSYWRAFCBS-VULFUBBASA-N	434.452	3.257	50	50	IGGA	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC(Br)Br)cc1	1058119	SCDYQIMJCKPDIQ-LBPRGKRZSA-N	448.111	3.330	50	50	IGGA	
COc1ccc(C(=O)NNC(=O)[C@@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)cc1	263639873	MRCWJKXISHJTEN-HNNXBMFYSA-N	442.825	3.192	50	50	IGGA	
CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1cc(OC)c(OC)cc1OC	1429558	RWKNWJNGQDRKKT-KRWDZBQOSA-N	430.482	3.477	50	50	IGGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)nc2ccccc2c1=O	799251	XRBMVJMNVHBMLR-SSDVNMTOSA-N	437.481	3.123	50	50	IGGA	
CN(C)C(CSS(=O)(=O)c1ccccc1)CSS(=O)(=O)c1ccccc1	19228414	YFXPPSKYMBTNAV-UHFFFAOYSA-N	431.626	3.161	50	50	IGGA	in-vitro
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCCSSCCC(=O)O	1875388478	CDNALKYPTUVRJE-OAHLLOKOSA-N	428.576	3.095	50	50	IGGA	
CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)NNC(=O)[C@H](C)Oc1ccc(Cl)cc1C	239338938	LLEWHGWDWMPHCX-YVBOFZSYSA-N	434.920	3.256	50	50	IGGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(C)cc1	2552998	AXGLWYGOOUPVNX-FSJBWODESA-N	430.302	3.202	50	50	IGGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(C)cc2)sc2c1CC[C@@H](C)C2	4259487	GIHNKZYYZCFKJR-CHOFVFFHSA-N	427.526	3.447	50	50	IGGA	
Cc1c(Cl)ccc2c1NC(=O)/C2=N\NC(=O)[C@@]1(C)CC1(Br)Br	20295564	SOOGHROCFPLTKG-CYBMUJFWSA-N	449.530	3.317	50	50	IGGA	
COc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)cc1OCc1ccccc1	4210138	NMMIXRMBVAVRSN-JFLMPSFJSA-N	431.492	3.463	50	50	IGGA	
CC(C)NS(=O)(=O)c1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1	799752161	XXAMVEOYDYQVFR-UHFFFAOYSA-N	426.420	3.021	50	50	IGGA	
Cc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(N2CCOCC2)o1	100722532	YHCUEESPEBEPMB-UHFFFAOYSA-N	429.480	3.439	50	50	IGGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1cc(Cl)ccc1O	239235474	WAWCTFUYYXJESV-AJCKKNKHSA-N	449.526	3.328	50	50	IGGA	
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2cccc(F)c2)C(C#N)=C(N)O1	12384904	CUWDHABFDJRMKV-JOCHJYFZSA-N	436.462	3.395	50	50	IGGA	
O=C(N/N=C/c1ccccc1Br)C(=O)Nc1nnc(-c2ccccc2)s1	4210368	JDZDUTCWGXXDPN-VXLYETTFSA-N	430.287	3.056	50	50	IGGA	
COC(=O)N1CC=C2[C@H](C1)[C@@H](c1ccc(OC(C)(C)C)cc1)C(C#N)=C(N)C2(C#N)C#N	8397142	VGSBIHNMVSMMPA-ICSRJNTNSA-N	431.496	3.356	50	50	IGGA	
COc1cccc([C@@H]2CC(=O)NC(SCC(=O)NC3CCCCC3)=C2C#N)c1OC	1144488	RVWAVOJGNLDPGR-INIZCTEOSA-N	429.542	3.225	50	50	IGGA	
C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)c1	13321714	CHPBBSAUKUBOON-WECDIVOHSA-N	439.468	3.081	50	50	IGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N1c3c(cc(OC)cc32)C(C)=CC1(C)C	811613	FEQJNRQXMJWCOC-XMMPIXPASA-N	435.480	3.036	50	50	IGGA	
COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3cc(Br)ccc3O)[nH]n2)c1	5313746	GDJAAFUHGMOBLY-UFFVCSGVSA-N	445.273	3.326	50	50	IGGA	
CCc1ccc(OCC(=O)NNC(=O)c2ccc(OCc3ccccn3)c(OC)c2)cc1	1875258052	JUBMMDWBTYAOID-UHFFFAOYSA-N	435.480	3.072	50	50	IGGA	
COc1ccc(OC)c(NC(=S)NNC(=O)CSc2nc3ccccc3s2)c1	17099143	KKBKODQFOBRLGW-UHFFFAOYSA-N	434.568	3.423	50	50	IGGA	
C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1O	25540147	JKYIQNQWXRUYHE-WGOQTCKBSA-N	448.523	3.272	50	50	IGGA	
N#CC(NC(=O)Cc1ccccc1CC(=O)NC(C#N)=C(Cl)Cl)=C(Cl)Cl	2050024735	DJHQNKBJJZQZLB-UHFFFAOYSA-N	432.094	3.345	50	50	IGGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OC)c2)sc2c1CC[C@H](C)C2	2520331	JFZUPHMXXGSUCT-ZXCVBSDHSA-N	443.525	3.147	50	50	IGGA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=O)c1cccc(F)c1	1229824	JIKHWSRABLTWLM-UHFFFAOYSA-N	441.054	3.437	50	50	IGGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(Cl)c([N+](=O)[O-])c3)[nH]n2)cc1OC	5317515	LTOMOJBVWHTFDA-UFFVCSGVSA-N	429.820	3.419	50	50	IGGA	
CCc1cc(C(=O)OC)c(NC(=S)NNC(=O)c2ccc(Br)o2)s1	17097813	JGEUCGDMPGJLCS-UHFFFAOYSA-N	432.321	3.084	50	50	IGGA	
CC(C)c1ccc(OCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)c(Br)c1	1298614	BYGROKSCZBBBOC-UHFFFAOYSA-N	436.262	3.321	50	50	IGGA	
COC(=O)c1c(NC(=S)NNC(=O)c2cc(Cl)ccc2O)sc2c1CCC2	17094635	SDJDBSYZFSUHKC-UHFFFAOYSA-N	425.919	3.014	50	50	IGGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc4ccccc4c3)c2[C@@H]1c1ccc(OCC(N)=O)cc1	806246	NOERNKMWJXDGRT-OAQYLSRUSA-N	437.459	3.312	50	50	IGGA	
CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)NN)cc2)sc2c1CC[C@H](C)C2	958546	VFBLNBGAQLZWLG-STQMWFEESA-N	445.541	3.059	50	50	IGGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2)ccc1OC(=O)/C=C/c1ccccc1	2544153	DCGSTBQGLPNWRR-AROWNJAOSA-N	443.459	3.403	50	50	IGGA	
CN(C)c1ccc(/C=N/NC(=O)c2ccc(CN3CCOCC3)cc2)cc1Br	19418416	TWQPGNMTTZTOGD-OEAKJJBVSA-N	445.361	3.111	50	50	IGGA	
N#CC1=C(N)N(c2ccc(F)cc2)C2=C([C@H]1c1ccc([N+](=O)[O-])cc1)S(=O)(=O)CC2	1429880	RZMFDIYUXSVACA-SFHVURJKSA-N	426.429	3.062	50	50	IGGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(F)cc3)cc2)cc1	2532145	PQLMBFYNSAUCKF-MZJWZYIUSA-N	433.439	3.233	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(C)cc3)cc2)cc1	2532005	KXWCVSUDFZCARV-JFLMPSFJSA-N	445.475	3.103	50	50	IGGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(Cl)cc1O	239287336	CPZWKABHQZNOQI-ZNOWBECESA-N	449.526	3.328	50	50	IGGA	
COc1ccc(OCC(=O)N/N=C/c2cccc(OC(=O)c3ccc(OC)cc3)c2)cc1	2543235	NIUDKZPCCQWNNO-MFKUBSTISA-N	434.448	3.452	50	50	IGGA	
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=N/NC(=O)[C@@H]1COc2ccc(C(C)(C)C)cc2O1	252522829	BGJUJRUOQRPRCL-LHXREVONSA-N	434.496	3.062	50	50	IGGA	
CCc1cc(C(=O)OC)c(NC(=S)NNC(=O)CSCc2ccc(F)cc2)s1	19634643	AZOXSNUIKPRWAS-UHFFFAOYSA-N	441.575	3.487	50	50	IGGA	
O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1ccc(O)cc1O	1798409	SZJFSCYRBLSLQW-DJKKODMXSA-N	432.552	3.484	50	50	IGGA	
C[C@]12C(c3ccccc3)=C(c3ccccc3)[C@](C)([C@H]3C(=O)OC(=O)[C@H]31)[C@@H]1C(=O)OC(=O)[C@H]12	254901646	JMLLDYSTHXMVHV-IHYUUVQZSA-N	428.440	3.269	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3OC)cc2)cc1	2518732	RBQNCNAYVIIEKN-MFKUBSTISA-N	447.447	3.012	50	50	IGGA	
COc1ccc(OC)c(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)c1	4210541	ARICQOIIBODBTM-AUEPDCJTSA-N	431.901	3.452	50	50	IGGA	
Cc1cc(Br)ccc1NC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3[C@@H](Br)[C@@H]1C[C@@H]32	239306288	GRDMUAHNBJPRON-IFLCCBJRSA-N	429.108	3.267	50	50	IGGA	
C/C(=N\NC(=O)c1ccc(C(=O)N/N=C(\C)c2ccc(O)cc2)cc1)c1ccc(O)cc1	12343202	RIEFMKXVINAYHB-RYQLWAFASA-N	430.464	3.406	50	50	IGGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2cccc(Br)c2)sc2c1CCCC2	4210486	FVGDFCJZQUFGBF-UFFVCSGVSA-N	431.315	3.350	50	50	IGGA	
COc1ccc(OC)c(-c2n[nH]c3c2[C@H](c2cccc(OC)c2OC)C(C#N)=C(N)O3)c1	8934957	IXTCLZQHFSYABN-GOSISDBHSA-N	434.452	3.329	50	50	IGGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)CNC(=O)c3cccc(C)c3)c2)cc1	2542465	OJBDKXAXKRRPTO-JFLMPSFJSA-N	445.475	3.103	50	50	IGGA	
CCN(CC)CCCNC(=S)NNC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1	20613892	WTGKAIBPZCJNLP-UHFFFAOYSA-N	444.601	3.188	50	50	IGGA	
CCOc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2CC)ccc1O	25781568	YFZMNLFULHYACQ-LPYMAVHISA-N	425.514	3.312	50	50	IGGA	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)CBr	257347248	BLFXEDOPIAAGFB-YAUMQBEUSA-N	427.379	3.264	50	50	IGGA	
O=C(N/N=C/c1cccc(Br)c1)C(=O)Nc1ccc(Br)cc1	2571776	OIPRGFICVIWJNI-GIJQJNRQSA-N	425.080	3.300	50	50	IGGA	
O=C(Cc1cccnc1)NNC(=O)Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1	728850322	MQHOESYTVUVMTR-UHFFFAOYSA-N	429.455	3.006	50	50	IGGA	
O=C(N/N=C/c1ccccc1O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	2940484	KYXHBMNCPLVGQR-RQDKJQQVSA-N	429.432	3.042	50	50	IGGA	
C=CCc1cccc(/C=N/NC(=O)COc2ccc(I)cc2)c1O	1215594	GEDALGNRFCXYJO-RGVLZGJSSA-N	436.249	3.254	50	50	IGGA	
CCOc1ccc(/C=N\NC(=O)[C@@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1	32625342	NDLPLFDZCUHTRV-SRMCNWIXSA-N	430.302	3.351	50	50	IGGA	
O=C(N/N=C/c1cc(Br)c(Br)o1)[C@@H]1COc2ccccc2O1	2269309	HXZATFHWUJOHEE-KLJFIRRPSA-N	430.052	3.095	50	50	IGGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1	2519885	JVXINRQHRZXUEU-VULFUBBASA-N	435.867	3.439	50	50	IGGA	
C/C(=N/NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1cccc(NC(=O)C(C)C)c1	12649063	ZGJQAFGKRWHFHL-OYKKKHCWSA-N	438.444	3.181	50	50	IGGA	
CCOC(=O)NC(=O)CSC1=C(C#N)[C@H](c2cccs2)C(C(=O)OCC)=C(C)N1	20101511	RTOWWZJKHJBGDY-MRXNPFEDSA-N	435.527	3.013	50	50	IGGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1[C@@H]2[C@@H](O)O[C@@H]([C@H]3N[C@H]3CO[Si](C)(C)C(C)(C)C)N12	257373264	TVJBDLSJTDKBNQ-ZYWWXFQISA-N	430.738	3.098	50	50	IGGA	
COC(=O)c1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(OC)c(OC)c4)c32)cc1	1144903	KFSKFAMRCQCQCK-GOSISDBHSA-N	432.436	3.099	50	50	IGGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](O)c3ccccc3)cc2OC)cc1	4327522	XWHAIXHLYVWRDS-VUEBRRCKSA-N	448.475	3.497	50	50	IGGA	
Cc1cc2c(cc1Br)NC(=O)[C@@]21C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	756419	GUDYBPXIOCJFQF-HXUWFJFHSA-N	428.286	3.315	50	50	IGGA	
COc1c(Br)cc(Br)cc1/C=N/NC(=O)Cc1cccn1C	16677596	RXJYNTNDOHKGTE-GIJQJNRQSA-N	429.112	3.252	50	50	IGGA	
O=C(CCCC(=O)Nc1cccc(Br)c1)N/N=C/c1cc([N+](=O)[O-])ccc1O	35337473	MISVLKVZKXJZGF-RGVLZGJSSA-N	449.261	3.322	50	50	IGGA	
COC(=O)[C@@]12[C@H]3[C@@H]4CC[C@H](Cl)[C@@H]4[C@H]4[C@H]3[C@@H]3[C@H]1[C@@H]1[C@@H](Cl)CC[C@H]1[C@H]3[C@]42C(=O)OC	254310518	VNAWWHNBGQTPQC-BANHBUCNSA-N	425.352	3.338	50	50	IGGA	
Cc1nnc(SCC(=O)N/N=C/c2cc(Br)ccc2O)n1-c1ccccc1	1210222	LAZJXBKHNLWOER-KEBDBYFISA-N	446.330	3.286	50	50	IGGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc(OC)c1OC	4283512	LFCPALLZPCBDRW-ZVBGSRNCSA-N	426.256	3.108	50	50	IGGA	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)CBr	4576980	BLFXEDOPIAAGFB-ULOAYCBASA-N	427.379	3.264	50	50	IGGA	
O=C(N/N=C/c1ccccc1Cl)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4282733	DCEZPAZGKOLORV-ZVHZXABRSA-N	426.904	3.491	50	50	IGGA	
COc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)C(C)C)cc2)cc1Br	1078585	RBRUIRORTACFPI-UHFFFAOYSA-N	434.290	3.127	50	50	IGGA	
O=C(NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)Nc1ccc(Cl)cc1	9296676	PGQDEXFPYGDLEK-UHFFFAOYSA-N	440.895	3.254	50	50	IGGA	
CC12C(c3ccccc3)=C(c3ccccc3)C(C)([C@@H]3C(=O)OC(=O)[C@@H]31)[C@@H]1C(=O)OC(=O)[C@@H]12	216022760	JMLLDYSTHXMVHV-AUBFIRTCSA-N	428.440	3.269	50	50	IGGA	
CCOc1ccc(Br)c(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)c1	4209683	BGZCRJCIOBFKMX-LSHDLFTRSA-N	438.709	3.381	50	50	IGGA	
O=C(NNC(=O)C1CCN(Cc2ccc(F)cc2Cl)CC1)Nc1ccc([N+](=O)[O-])cc1	13132850	WGRBQQSAEZNFGM-UHFFFAOYSA-N	449.870	3.452	50	50	IGGA	
CN(C)c1ccc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)cc1[N+](=O)[O-]	15135194	KYZCOZAFXKHHLW-AFUMVMLFSA-N	443.463	3.279	50	50	IGGA	
CCn1c(SCC(=O)N/N=C(\C)c2ccc(O)c(OC)c2)nnc1-c1ccccc1	9019687	CUEVGVLCSSVBOX-HYARGMPZSA-N	425.514	3.312	50	50	IGGA	
COC(=O)c1cc(C)sc1NC(=S)NNC(=O)c1cc(Br)cs1	17098764	CKNODKBANIWHTC-UHFFFAOYSA-N	434.362	3.299	50	50	IGGA	
COc1cc([C@@H]2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)cc(OC)c1OC	674969	AELXOTJXXJVSNY-OAQYLSRUSA-N	432.480	3.412	50	50	IGGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2)ccc1OC(=O)c1ccccc1	2544150	XEOYZJWMNVHPIL-PCLIKHOPSA-N	431.448	3.393	50	50	IGGA	
O=C(N/N=C/c1cc(O)c(Br)cc1Br)[C@H](O)c1ccccc1	1216080	SFGCHGPSWQQDRA-GHIJENOOSA-N	428.080	3.101	50	50	IGGA	
CC1=CC(C)(C)N2C(=O)[C@@]3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3c(C)c(C)cc1c32	2401016	KPPUGYMBVURPPD-VWLOTQADSA-N	429.476	3.480	50	50	IGGA	
C/C(=N\NC(=O)CN1CCN(Cc2ccccc2)CC1)c1ccc(Br)cc1	19879686	ZRIIXLQLCHZKPL-HAVVHWLPSA-N	429.362	3.107	50	50	IGGA	
CC(C)CNS(=O)(=O)c1cc(C(=O)NN[C@@H](C)C(F)(F)F)c(Cl)cc1Cl	1470338361	IPTGTSBZUOVTDE-QMMMGPOBSA-N	436.283	3.113	50	50	IGGA	
CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(O)c(OC)c2)C(C#N)=C(N)O3)cc1OC	1001487	DPLAIOFWHAKRBW-IBGZPJMESA-N	434.452	3.416	50	50	IGGA	
CCCCCCOc1ccc(C(=O)NNS(=O)(=O)Cc2ccc(F)cc2C#N)cc1	328595930	KNFIQHVRFZWOHN-UHFFFAOYSA-N	433.505	3.421	50	50	IGGA	
COc1cccc(NC(=O)CSC2=C(C#N)[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)N2)c1	2836674	XDOJVIYJRDSBMA-QGZVFWFLSA-N	438.465	3.314	50	50	IGGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(CSc2nnc(N)s2)c(C)s1	12372407	VVGNCWLEQMKPMM-ZDUSSCGKSA-N	435.556	3.037	50	50	IGGA	
CCOc1ccc(C=NNC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2C)cc1O	252678313	DPLZANUYDFQTKQ-UHFFFAOYSA-N	445.932	3.482	50	50	IGGA	
O=C(NNC(=O)C1CCN(Cc2ccc(F)cc2Cl)CC1)Nc1ccc2c(c1)OCO2	16347165	PLUJNERTQZPYCP-UHFFFAOYSA-N	448.882	3.273	50	50	IGGA	
O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1F	2900271	GHYGGAFVIRFRPE-BUVRLJJBSA-N	425.485	3.167	50	50	IGGA	
Cn1cncc1/C=N/NC(=O)c1ccc(CN2c3cccc4cccc(c34)S2(=O)=O)cc1	1875253432	GXLNLBFXQCIGLF-DHRITJCHSA-N	445.504	3.046	50	50	IGGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc(Cl)cc1O	239287335	CPZWKABHQZNOQI-AJCKKNKHSA-N	449.526	3.328	50	50	IGGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)c1	2552809	GPNNFYNRTQTPQN-AFUMVMLFSA-N	435.411	3.142	50	50	IGGA	
CC(C)c1ccc(NC(=O)c2cccc(NC(=O)NN=c3nc4ccccn4[nH]3)n2)cc1	1875262875	YGBYJAYHHUCWPQ-UHFFFAOYSA-N	430.472	3.071	50	50	IGGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	43190557	YKLSXCULOJZGLZ-QPSGOUHRSA-N	429.647	3.435	50	50	IGGA	
COC(=O)[C@@]12[C@H]3[C@@H]4CC[C@H](Cl)[C@@H]4[C@H]4[C@H]3[C@@H]3[C@H]1[C@@H]1[C@@H](CC[C@H]1Cl)[C@H]3[C@]42C(=O)OC	254310541	VNAWWHNBGQTPQC-ZGUYANCESA-N	425.352	3.338	50	50	IGGA	
COc1ccc(CCNC(=O)CSC2=C(C#N)[C@H](c3ccccc3F)CC(=O)N2)cc1	9087262	OXAMCWVGUYSUNR-SFHVURJKSA-N	439.512	3.265	50	50	IGGA	
CCCNC(=O)c1cccc(C(=O)NNc2cc(C(F)(F)F)nc(-c3cccnc3)n2)c1	741286635	AIVIXRCDKLWHED-UHFFFAOYSA-N	444.417	3.454	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)nc2ccccc21	1475139	RDZHLRCNSLGTAH-WSDLNYQXSA-N	428.514	3.324	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(F)cc3)cc2)cc1	4230127	HADOZRYGKIVRHH-AFUMVMLFSA-N	435.411	3.142	50	50	IGGA	
CC(=O)O[C@@]12[C@H](Br)[C@H]3[C@H]4C[C@H]5[C@@H]3[C@H]1C(Br)(Br)[C@H]5[C@@H]42	245227937	ZEDFRXCPHNEQQN-PIRUMLQVSA-N	440.957	3.309	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3)cc2)cc1OC	2544299	YSOWVAKZSKVKKS-MFKUBSTISA-N	447.447	3.012	50	50	IGGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c1O	2520392	YNESGUBUBDTILH-AFUMVMLFSA-N	446.463	3.050	50	50	IGGA	
C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)O)c1	13321716	CHPBBSAUKUBOON-NUEOOLDDSA-N	439.468	3.081	50	50	IGGA	
Cc1cc(C2=C(c3ccccc3)OC(=O)[C@]23C(N2CCOCC2)=NC(N)=C3C#N)c(C)s1	1848444086	JFFZBJZZDFKHGJ-DEOSSOPVSA-N	446.532	3.215	50	50	IGGA	
COc1cc(C=NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@H](C)C4)ccc1O	245241481	FNRKJAHHZTZJTE-STQMWFEESA-N	440.525	3.008	50	50	IGGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)Cc2ccc(OCC)c(OCC)c2)cc1	16346496	ROUCEFKFIRJDSL-UHFFFAOYSA-N	445.541	3.221	50	50	IGGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2S(=O)(=O)CC3)cc1OC	1429896	DZTNXQCSJGNNAJ-FQEVSTJZSA-N	441.484	3.171	50	50	IGGA	
CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc4c(c2)OCO4)C(C#N)=C(N)O3)cc1OC	4003951	ZTVYLXDJGMZHFH-LJQANCHMSA-N	432.436	3.431	50	50	IGGA	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)CBr	4576974	BLFXEDOPIAAGFB-MDRVBTNBSA-N	427.379	3.264	50	50	IGGA	
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C(C#N)=C(N)O1	12384905	CUWDHABFDJRMKV-QFIPXVFZSA-N	436.462	3.395	50	50	IGGA	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@H](Cl)C[C@@]2(C)[C@@]1(O)C(=O)CO	257349482	OKWSMPYQIYKVDC-XLMVIXSXSA-N	427.368	3.412	50	50	IGGA	
COc1ccc(-c2csc(C(C#N)=CNc3ccc(S(N)(=O)=O)cc3)n2)cc1OC	2049286375	SCDBPIOWDVWELI-UHFFFAOYSA-N	442.522	3.451	50	50	IGGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(N(C)C)cc2)c1	2520188	RAQAURAAXMRPPN-WGOQTCKBSA-N	443.507	3.402	50	50	IGGA	
COc1cccc(CN2C(=O)[C@]3(C(C#N)=C(N)OC4=C3C(=O)CCC4)c3ccccc32)c1	809307	FDHUJJJYWOWHQI-VWLOTQADSA-N	427.460	3.211	50	50	IGGA	
O=C(N/N=C/c1ccccc1F)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	2941586	RDTGYZODHKEPKW-NWZXOKCJSA-N	431.423	3.476	50	50	IGGA	
CCOC(=O)C1=C(C(Br)Br)NC(=O)N[C@H]1c1cccc(F)c1	4342624	ILDVSEZAVWVHPU-JTQLQIEISA-N	436.075	3.113	50	50	IGGA	
CCCOc1ccc(C(=O)NNC(=O)Nc2ccc(NC(=O)OC)c(F)c2)cc1OC	757996084	HIBWYPGOMHYYMR-UHFFFAOYSA-N	434.424	3.268	50	50	IGGA	
O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccc(Br)cc1	2506346	UYIWLJKJKNWCSA-QGMBQPNBSA-N	425.626	3.100	50	50	IGGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cnn2c(C)cc(-c3ccccc3)nc12	673467	NFJPSAVTQFNNIW-DHRITJCHSA-N	445.479	3.494	50	50	IGGA	
O=C(NNC(=S)NC(=O)c1ccc(-c2ccc(Br)cc2)o1)c1ccncc1	1868164	GIYZOPRGKJJSOH-UHFFFAOYSA-N	445.298	3.053	50	50	IGGA	
COC(=O)N1CC=C2[C@H](C1)[C@H](c1ccc(OC(C)(C)C)cc1)C(C#N)=C(N)C2(C#N)C#N	8397146	VGSBIHNMVSMMPA-AZUAARDMSA-N	431.496	3.356	50	50	IGGA	
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@]2(C)[C@@]1(O)C(=O)CO	257349480	OKWSMPYQIYKVDC-FUFXRNRPSA-N	427.368	3.412	50	50	IGGA	
CCOc1cc(/C=N/NC(=O)c2ccc(O)cc2)ccc1OS(=O)(=O)c1ccccc1	252496700	PPCTUBKQVUVLBY-HZHRSRAPSA-N	440.477	3.323	50	50	IGGA	
COc1cc(Br)cc(/C=N/NC(=O)c2cncc(Br)c2)c1O	805099	MTGMIQJRNHOEQT-NGYBGAFCSA-N	429.068	3.085	50	50	IGGA	
CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)NNC(=O)c1ccc(OC2CCCC2)cc1	229928257	GLNXKIXFDSNTLS-RMVXJAJNSA-N	426.513	3.462	50	50	IGGA	
C[C@]12CCC(=NNC(N)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	253533231	DIPDIMZUFOWZMF-IUVLNQRKSA-N	429.561	3.268	50	50	IGGA	biogenic
C/C(=N\NC(=O)c1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(-n2cnnn2)cc1	25782943	PEBWCROJNQYCNK-JFLMPSFJSA-N	443.442	3.208	50	50	IGGA	
O=C(CCc1ccc(O)c(O)c1)NNC(=S)Nc1ccc(Br)cc1Cl	13544957	QTTYRIWBALHPHT-UHFFFAOYSA-N	444.738	3.464	50	50	IGGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1COc1ccccc1[N+](=O)[O-]	1107269	DYFYFNAZTCHCBJ-HXUWFJFHSA-N	433.424	3.432	50	50	IGGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CCCC2	4210766	UQOWLKAXELPUNV-ZVBGSRNCSA-N	431.861	3.149	50	50	IGGA	
CCC(CC)n1nc(C(=O)N2CCC([C@@H]3OCCC[C@H]3NC(=O)CCl)CC2)cc1C	1875385978	GLKXNCFBJZUUAY-NQIIRXRSSA-N	439.000	3.307	50	50	IGGA	
CCOC(=O)C1=C(CBr)NC(=O)N[C@H]1c1cc(OC)ccc1Br	4342633	XAKVZVDFPMHAEJ-ZDUSSCGKSA-N	448.111	3.024	50	50	IGGA	
O=C(COC(=O)[C@H]1[C@H]2C(=O)O[C@@H]3[C@@H](Br)[C@@H]1C[C@@H]32)c1ccc(Cl)cc1Cl	245242133	BHEWGDVMODFZRE-GFIYSBKGSA-N	448.096	3.290	50	50	IGGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])c2)cc1	2543076	LFHMMFAGOUTDDZ-ZVHZXABRSA-N	449.419	3.352	50	50	IGGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccc(C)cc3)cc2)cc1	2532095	PQMKBQHHAAICET-JFLMPSFJSA-N	431.492	3.463	50	50	IGGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cc(Cl)ccc2O)sc2c1CCCC2	25584096	MWYUHSRTBZBDAW-LSHDLFTRSA-N	449.916	3.251	50	50	IGGA	
CCOC(=O)C1=C(CBr)NC(=O)N[C@@H]1c1cc(OC)ccc1Br	4342632	XAKVZVDFPMHAEJ-CYBMUJFWSA-N	448.111	3.024	50	50	IGGA	
CCOc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)C(C(N)=O)=C(C)N2)cc1	4645586	GFJZMCRXMDCTDD-HXUWFJFHSA-N	438.509	3.231	50	50	IGGA	
Cn1nnnc1SCc1csc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1	12402361	XPTHGAQXLXIICR-HNNXBMFYSA-N	428.543	3.015	50	50	IGGA	
O=C(N/N=C/c1cc(O)c(Br)cc1Br)[C@@H](O)c1ccccc1	1216077	SFGCHGPSWQQDRA-PVJNQWLSSA-N	428.080	3.101	50	50	IGGA	
CCN(CC)CCCNC(=S)NNC(=O)c1ccc(COc2ccc(OC)cc2)cc1	20613898	PHZGOXRDZSPWOK-UHFFFAOYSA-N	444.601	3.115	50	50	IGGA	
CN(C)c1ccc(/C=N/NC(=O)c2cccc(I)c2)cc1[N+](=O)[O-]	16663375	RAKSJDWDFDJBOK-VCHYOVAHSA-N	438.225	3.029	50	50	IGGA	
COc1ccccc1NC(=O)C1=C(C)NC(SCC(N)=O)=C(C#N)[C@H]1c1ccccc1	4019917	JGKSTOBWRMXIKK-OAQYLSRUSA-N	434.521	3.248	50	50	IGGA	
COc1ccc(OC)c(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)c1	4230343	YTONYTKPXUCXBE-HZHRSRAPSA-N	439.493	3.269	50	50	IGGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c1	2520295	WNCMSTQCILYHFQ-ZVHZXABRSA-N	445.435	3.244	50	50	IGGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)cc1	2520323	HHWKRBHSYIIJSR-MFKUBSTISA-N	430.464	3.345	50	50	IGGA	
Cc1csc(Sc2ccc(NC(=O)C(=O)NNC(=O)c3ccncc3)cc2Cl)n1	763462417	ORCQAQAINDEMHP-UHFFFAOYSA-N	447.929	3.051	50	50	IGGA	
CC(=O)Nc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2S(=O)(=O)CC3)cc1	1429911	YWPKHKSJHPKESG-HXUWFJFHSA-N	438.484	3.112	50	50	IGGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(O)cc2oc(=O)cc(C)c32)cc(OC)c1OC	1226942	VESVHBYDKQSAMD-IBGZPJMESA-N	436.420	3.051	50	50	IGGA	
CCn1c(SCC(=O)N/N=C(\C)c2ccccc2O)nnc1-c1ccc(OC)cc1	13552970	GDCOJANPUNDHAL-HYARGMPZSA-N	425.514	3.312	50	50	IGGA	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1	2907025	GSCTXDJNQDTKJW-KIHMUJGBSA-N	444.340	3.307	50	50	IGGA	
CCOC(=O)C1=C(C(Br)Br)NC(=O)N[C@@H]1c1cccc(F)c1	4342623	ILDVSEZAVWVHPU-SNVBAGLBSA-N	436.075	3.113	50	50	IGGA	
CC(=O)O[C@@]12[C@H](Br)[C@H]3[C@H]4C[C@H]5[C@H]3[C@H]1C(Br)(Br)[C@H]5[C@@H]42	245227938	ZEDFRXCPHNEQQN-SQATYMJMSA-N	440.957	3.309	50	50	IGGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1cc(Br)ccc1O	4282898	QEGXGORQFGWRTI-FOKLQQMPSA-N	426.270	3.188	50	50	IGGA	
C[C@@H](Oc1cccc(C(F)(F)F)c1)C(=O)NNC(=S)Nc1ccc2c(c1)OCO2	1120529	OLRRLKCQTMZAAE-SNVBAGLBSA-N	427.404	3.219	50	50	IGGA	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cccnc1	16671141	SJCPFZRTAQETJI-OEAKJJBVSA-N	428.901	3.081	50	50	IGGA	
C/C(=N\NC(=O)c1ccc(NC(=O)c2cccs2)cc1)c1ccc(-n2cnnn2)cc1	25782891	WHIZMHTVTKDOCX-ZVHZXABRSA-N	431.481	3.130	50	50	IGGA	
CN(C)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1	25781632	QHHMWMFEVONQEQ-PCLIKHOPSA-N	429.480	3.094	50	50	IGGA	
COc1cc([N+](=O)[O-])ccc1NC(=O)NNC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1	16346728	SDOUZHKPHPTLRZ-GFCCVEGCSA-N	436.852	3.494	50	50	IGGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C)ccc1OC(=O)c1ccccc1	43761013	FXAUWOQRJPHZGG-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
N#CC1=C(SCC(=O)Nc2ccccc2[N+](=O)[O-])NC(=O)C[C@@H]1c1ccc(F)cc1	12276883	ZUAWNSSJUBHECA-CQSZACIVSA-N	426.429	3.444	50	50	IGGA	
O=C1OC(=C(CI)CI)c2ccccc21	4571435	ZBBFOTBHTVZHOD-UHFFFAOYSA-N	425.991	3.438	50	50	IGGA	
O=C(N[C@@H](C(=O)NN=Cc1ccccc1F)c1nnc(O)c2ccccc12)c1ccccc1	252679375	LNTNZPINWCEWQB-OAQYLSRUSA-N	443.438	3.096	50	50	IGGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)c1	2542627	KNRSPNDQEHWPCN-JFLMPSFJSA-N	429.476	3.403	50	50	IGGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(OC)ccc2Br)cc1	2544285	AQQGBFSIYDSDSJ-FSJBWODESA-N	448.317	3.127	50	50	IGGA	
CCOc1ccc(NCC(=O)N/N=C/c2cc(Br)c(OC)cc2OC)cc1	12574319	QQIFINOIHLFWKP-SSDVNMTOSA-N	436.306	3.427	50	50	IGGA	
C/C(Cn1nnc2ccccc21)=N\NC(=O)COc1ccc(Cl)cc1Br	25580759	NRAASAHDWGUJAF-RGVLZGJSSA-N	436.697	3.418	50	50	IGGA	
COc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(N2CCOCC2)o1	97976854	XUOOUEUMVMIAKL-UHFFFAOYSA-N	445.479	3.139	50	50	IGGA	
COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2[C@@H](Br)C[C@H]1O	216214930	XUVQPNHIEAZKNB-VGAXPNNBSA-N	433.346	3.021	50	50	IGGA	
CCc1c(C)sc(NC(=S)NNC(=O)COc2ccc(F)cc2F)c1C(=O)OC	19638025	DRCGLAWAOFPQDV-UHFFFAOYSA-N	443.497	3.080	50	50	IGGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1[C@H]2[C@@H](O)O[C@@H]([C@H]3N[C@H]3CO[Si](C)(C)C(C)(C)C)N12	257373261	TVJBDLSJTDKBNQ-HRUJNHKYSA-N	430.738	3.098	50	50	IGGA	
COc1cccc(CN2C(=O)[C@@]3(C(C#N)=C(N)OC4=C3C(=O)CCC4)c3ccccc32)c1	809306	FDHUJJJYWOWHQI-RUZDIDTESA-N	427.460	3.211	50	50	IGGA	
C[C@H](Sc1nc2ccccc2c(=O)[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O	4531310	FPQGWPZNLIHPDQ-YPZZKDGISA-N	447.314	3.022	50	50	IGGA	
COc1ccc(-c2[nH]ncc2/C=N/NC(=O)c2cc(Br)ccc2O)c(OC)c1	8566690	QLJNHIKHSDIEMD-LSHDLFTRSA-N	445.273	3.326	50	50	IGGA	
COc1cccc(/C=N/NC(=O)c2cc(Br)cc(Br)c2N)c1O	4231466	QLNNWTPFUUHTRO-FBCYGCLPSA-N	443.095	3.272	50	50	IGGA	
COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cccnc2)cc1OC	13880677	PZIFBKITMRNYOQ-LZJHMVIHSA-N	430.464	3.020	50	50	IGGA	
CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239378266	OMJNSVVPACCGQN-OJVARPOJSA-N	443.135	3.368	50	50	IGGA	
COc1cccc(C(=O)Nc2cc(Cl)ccc2[C@H](NCC(=O)NN)c2ccccc2)c1	225510723	FOUPDNOKQXWZAP-JOCHJYFZSA-N	438.915	3.270	50	50	IGGA	
CC(=O)c1ccc(S(=O)(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@@H]3c2ccncc2)cc1	1857798520	LNRYDMGGJBQRRO-JOCHJYFZSA-N	447.472	3.270	50	50	IGGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Cn1nc(C)c([N+](=O)[O-])c1C	995791	KPONDAPYINWJSL-HXUWFJFHSA-N	449.467	3.280	50	50	IGGA	
N#CC1=C(SCC(=O)Nc2ccccc2[N+](=O)[O-])NC(=O)C[C@H]1c1ccc(F)cc1	12276882	ZUAWNSSJUBHECA-AWEZNQCLSA-N	426.429	3.444	50	50	IGGA	
CCOc1ccc([C@@H]2C(C#N)=C(C(=C=N)C#N)N[C@](O)(C3CC3)[C@@H]2[n+]2ccc(C)cc2)cc1	334157407	XWLLBRMHUZLBJC-ARMFNRFLSA-N	440.527	3.184	50	50	IGGA	
CC(=O)O[C@@]12[C@H]3[C@@H]4C[C@H]5[C@@H]([C@H]4[C@H]1Br)[C@H]2C(Br)(Br)[C@H]53	245227935	ZEDFRXCPHNEQQN-JVFSCRHWSA-N	440.957	3.309	50	50	IGGA	
Cc1ccc(S(=O)(=O)[C@@H](NC(=O)c2cc3ccccc3oc2=O)C(Cl)Cl)cc1	1857800289	OETCESAGQCTYAT-GOSISDBHSA-N	440.304	3.435	50	50	IGGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)cc1	2542877	NTQJOHIRCARRGB-JFLMPSFJSA-N	445.475	3.103	50	50	IGGA	
COc1ccc(O)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c1	2520278	WCOUFBNVUSAMBE-AFUMVMLFSA-N	446.463	3.050	50	50	IGGA	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)cc1	4302782	XFSGAXRCUCOPPO-CVKSISIWSA-N	445.475	3.449	50	50	IGGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1	4355077	MBGWRLQYYQMONK-JFLMPSFJSA-N	429.476	3.403	50	50	IGGA	
C[C@H](Cl)C(=O)Nc1cc(I)ccc1I	725268756	RMHNIVXYGXBSQV-YFKPBYRVSA-N	435.430	3.462	50	50	IGGA	
O=C(CCl)NCC1(c2ccccc2)CCN(C(=O)c2noc3c2CCCCC3)CC1	1875385838	CRQKYFLXROQJHP-UHFFFAOYSA-N	429.948	3.473	50	50	IGGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@@H]1c1cccc(OC(=O)N2CCOCC2)c1	13153989	FGIQFXXKBBVSKW-LJQANCHMSA-N	443.463	3.126	50	50	IGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N1c3c(cc(OC)cc32)C(C)=CC1(C)C	2857464	FEQJNRQXMJWCOC-DEOSSOPVSA-N	435.480	3.036	50	50	IGGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1	2542533	HQTYXNMBQLHPQG-NEUVDZMXSA-N	441.487	3.494	50	50	IGGA	
O=C(N/N=C(\c1ccccc1)c1ccncc1)C1CCN(S(=O)(=O)c2ccccc2)CC1	19647725	VFTMOUXWGZTJEL-WNAAXNPUSA-N	448.548	3.051	50	50	IGGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OC)sc2c1CC[C@H](C)C2	2520332	PMGWKYDSEXJBTO-ZXCVBSDHSA-N	443.525	3.147	50	50	IGGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc(OC)c1OC	2568467	DCAUSVDLXREYAD-ZVBGSRNCSA-N	426.256	3.108	50	50	IGGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)cc1	4230280	QXZRBGMQZAUTPH-MFKUBSTISA-N	430.464	3.345	50	50	IGGA	
COC(=O)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(Br)s3)n[nH]2)cc1	868062	HNDQEHKSSDUNQQ-DJKKODMXSA-N	433.287	3.451	50	50	IGGA	
O=C(N/N=C/c1cc(Cl)ccc1O)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4259956	QUNFTTQNAYLMQB-ZMOGYAJESA-N	442.903	3.197	50	50	IGGA	
Cc1ccccc1OCc1nc2ccccc2n1CC(=O)NNC(=O)COc1ccccc1	1061058	CXTAXLYTQJVXPP-UHFFFAOYSA-N	444.491	3.150	50	50	IGGA	
O=C(N/N=C/c1cc(Cl)ccc1O)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520366	LBSIGRXADJPBLK-ZMOGYAJESA-N	436.855	3.387	50	50	IGGA	
COc1ccc(OC)c(NC(=O)C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)c1	2911219	JNWRHFLXIXHBRY-MFKUBSTISA-N	433.464	3.372	50	50	IGGA	
Cc1cc(I)ccc1NCC(=O)NNC(=S)Nc1ccccc1	1201951	ZPTCYQBOOPINKV-UHFFFAOYSA-N	440.310	3.029	50	50	IGGA	
Cc1cc(Br)cc(C)c1OCC(=O)NNC(=O)CCC(=O)Nc1ccccc1	2860831	LDQFDUAQXLMBFI-UHFFFAOYSA-N	448.317	3.011	50	50	IGGA	
O=C(N/N=C\c1ccc(I)o1)[C@H]1COc2cc3ccccc3cc2O1	16677647	GURYSABZBUTIAK-PADWCVLASA-N	448.216	3.328	50	50	IGGA	
N#C/C(=C\NC(=S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc2ccccc2c1	102308159	MBZMHCMIJJOQMX-GHRIWEEISA-N	436.518	3.064	50	50	IGGA	
CC(C)(C)OC(=O)N[C@H](CC(=O)NCCSSCCC(=O)O)Cc1ccccc1	1875388649	KFEPFOXHXVTZQI-INIZCTEOSA-N	442.603	3.485	50	50	IGGA	
COc1cc(/C=N/NC(=O)c2cc(-c3c(C)nn(-c4ccccc4)c3C)n[nH]2)ccc1O	13544043	XCLZRELGPCDKFM-ZMOGYAJESA-N	430.468	3.357	50	50	IGGA	
O=C(CCl)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)C[C@H]2OCCc3ccccc32)C1	1875383435	UGEJTTDKICQIMF-ZYKOEDHHSA-N	426.944	3.262	50	50	IGGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCC)cc2)sc2c1CCCC2	25583867	VWYHGCGGDPVGPJ-YDZHTSKRSA-N	443.525	3.291	50	50	IGGA	
COc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)Nc1cccc(C)c1	2520317	HLXWYSFLAJXBMU-MFKUBSTISA-N	430.464	3.345	50	50	IGGA	
Cc1cc(Br)ccc1NC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2Br	239306289	GRDMUAHNBJPRON-JOJVEKOVSA-N	429.108	3.267	50	50	IGGA	
O=C(N[C@H](C(=O)NN=Cc1ccc(F)cc1)c1nnc(O)c2ccccc12)c1ccccc1	252678884	HCQJTQIZMJVMMK-NRFANRHFSA-N	443.438	3.096	50	50	IGGA	
C/C(=N\NC(=O)CN1CCN(Cc2ccccc2)CC1)c1cccc(Br)c1	22932185	YPKDBIJNKJARGQ-HAVVHWLPSA-N	429.362	3.107	50	50	IGGA	
C=C([C@H](CCCI)C(=O)OC)[Sn](C)(C)C	169831841	JIMAVOLGJYEEEC-GITXNKFESA-N	430.902	3.424	50	50	IGGA	
Cc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	2542669	MXFYFAZZVUVEEH-ONMRIJHESA-N	441.487	3.494	50	50	IGGA	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccc(Cl)cc2Cl)S(C)(=O)=O)cc1	12380321	GSCTXDJNQDTKJW-OVMKCGGTSA-N	444.340	3.307	50	50	IGGA	
COC(=O)[C@]1(C)C[C@H](C(=O)OC(C)(C)C)[C@H](c2ccccc2OC)N1C(=O)CCl	526056065	NUDHCYCKBYBEBO-LFRPXUGBSA-N	425.909	3.097	50	50	IGGA	
COc1cc(C(=O)NCCSSCCC(=O)O)ccc1CNC(=O)OC(C)(C)C	1875388740	ONXVJDRSFSNBRL-UHFFFAOYSA-N	444.575	3.306	50	50	IGGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc5c(c4)OCO5)c32)cc(Cl)c1O	718479	XZWGVQTUINJISY-INIZCTEOSA-N	438.827	3.391	50	50	IGGA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=O)c1ccccc1O	1234273	JQLHXHBMKYIFBE-UHFFFAOYSA-N	439.063	3.003	50	50	IGGA	
CCOC(=O)c1c(NC(=O)c2ccc(O[C@@H](C)C(=O)NN)cc2)sc2c1CC[C@@H](C)C2	958547	VFBLNBGAQLZWLG-OLZOCXBDSA-N	445.541	3.059	50	50	IGGA	
Cc1ccc(OCC(=O)NNC(=O)COc2ccc(Cl)cc2)c(Br)c1	12582027	SJSAIUQCGBJBAN-UHFFFAOYSA-N	427.682	3.016	50	50	IGGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1OC	2530122	HMMKAASIUYGMSP-CIAFOILYSA-N	432.274	3.111	50	50	IGGA	
CCN(CC)CCCNC(=S)NNC(=O)c1ccc(COc2ccc(C)cc2C)o1	20613912	ZUAIPCOHGYVWCQ-UHFFFAOYSA-N	432.590	3.316	50	50	IGGA	
N#CC1=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)NC(=O)C[C@H]1c1ccccc1F	12276887	MASKKUSNHWSDNX-HNNXBMFYSA-N	426.429	3.444	50	50	IGGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3n2C)cc(Br)c1O	1251017	BYZVRQKBAHCVRV-AWQFTUOYSA-N	449.330	3.292	50	50	IGGA	
O=C(NNC(=O)c1cccc(Sc2cccc(Br)c2)n1)c1cccnc1	741659795	QMWJYBBFILRWSW-UHFFFAOYSA-N	429.299	3.465	50	50	IGGA	
COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccccn2)cc1OC	9034237	DMWJCKWACGVRCF-LWBQEWALSA-N	430.464	3.020	50	50	IGGA	
C=CC(=O)N1CCC(C(=O)NNC(=S)Nc2ccc(C)cc2C)(c2ccccc2)CC1	1290168931	FIPCFFBOYVKVQZ-UHFFFAOYSA-N	436.581	3.367	50	50	IGGA	
Nc1c(Br)cc(Br)cc1C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	4231476	YNSGXJZQRQJVQY-CNHKJKLMSA-N	442.067	3.466	50	50	IGGA	
CC(C)(C)NS(=O)(=O)c1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1	799752698	RMMYPFXBLRFONW-UHFFFAOYSA-N	440.447	3.411	50	50	IGGA	
C/C(=N\NC(=O)COCC(=O)N/N=C(\C)c1ccc(Cl)cc1)c1ccc(Cl)cc1	2325809620	PQFJTVKXJWLIMO-RNIAWFEPSA-N	435.311	3.391	50	50	IGGA	
CCOc1ccc2nc(NC(=O)[C@H]3[C@H]4C(=O)O[C@@H]5[C@@H](Br)[C@@H]3C[C@@H]54)sc2c1	239212636	TVVIKOVZTMEYRS-GFIYSBKGSA-N	437.315	3.205	50	50	IGGA	
CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1C(=O)NCCSSCCC(=O)O	1875388657	KSIOKIKHUYGCOR-MRXNPFEDSA-N	440.587	3.321	50	50	IGGA	
Cc1cc(C(C)(C)C)ccc1OCC(=O)N/N=C1\C(=O)N(C)c2c(C)cc([N+](=O)[O-])cc21	15018525	GWFVPFRFCRAZMP-QQTULTPQSA-N	438.484	3.385	50	50	IGGA	
O=C(CCl)NCC1(c2ccccc2)CCN(C(=O)Cc2ccc3c(c2)CCOC3)CC1	1875386600	VBUGOWNGNANDLV-UHFFFAOYSA-N	440.971	3.217	50	50	IGGA	
CCc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@H](C)C[C@@H]2C(F)(F)F	2793998	LDUGKJFLBKJZDQ-QMTHXVAHSA-N	426.468	3.384	50	50	IGGA	
N#CCC(=O)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1ccc(Cl)cc1	5317181	JUVRKZPKNPXTRN-FELJGRNJSA-N	430.251	3.110	50	50	IGGA	
CCc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@@H](C)C[C@H]2C(F)(F)F	2793995	LDUGKJFLBKJZDQ-HZMBPMFUSA-N	426.468	3.384	50	50	IGGA	
COc1cc(/C=N/NC(=O)c2cc(Br)ccc2O)cc(Br)c1O	3196934	GZTDMYSLNKLWQI-CNHKJKLMSA-N	444.079	3.395	50	50	IGGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)c1	4282741	IKJRYWOJALGAJZ-MFKUBSTISA-N	430.464	3.345	50	50	IGGA	
COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cccc(O)c2)cc1OC	13880674	SPPBGYDPHAIUKU-XVZKFWCKSA-N	445.475	3.331	50	50	IGGA	
C/C(=N/NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(N2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1	100654803	APIVZOCQTYVLJC-XKGUAFHJSA-N	434.452	3.428	50	50	IGGA	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cc(OC)ccc2OC)N1C(=O)CCl	198834575	WLQFAWDVJKVVNC-PGRDOPGGSA-N	442.899	3.440	50	50	IGGA	
C/C(=N\NC(=O)COc1ccccc1[N+](=O)[O-])c1cccc(NC(=O)c2ccncc2)c1	8454268	GCFBOHICGCCUNG-MFKUBSTISA-N	433.424	3.161	50	50	IGGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1	4229965	HPPUIADZTDSJCK-ZVHZXABRSA-N	445.435	3.244	50	50	IGGA	
CC1(C)OC[C@@]2(OC(=O)C[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1	169837642	GQGHSGOSIXSBDX-HYBUGGRVSA-N	426.585	3.358	50	50	IGGA	
C[C@]12C(c3ccccc3)=C(c3ccccc3)[C@](C)([C@H]3C(=O)OC(=O)[C@@H]31)[C@@H]1C(=O)OC(=O)[C@@H]12	254901654	JMLLDYSTHXMVHV-RXGYFCCFSA-N	428.440	3.269	50	50	IGGA	
Cn1cc(C(=O)N[C@H]2C[C@@](CNC(=O)CCl)(c3ccccc3)C2)c(C2CCCC2)n1	1875383232	LYGGOFWHPMNDLO-QRTMHTFLSA-N	428.964	3.263	50	50	IGGA	
COc1cccc(OC)c1P(c1c(OC)cccc1OC)c1c(OC)cccc1OC	95713510	CMLWFCUAXGSMBB-UHFFFAOYSA-N	442.448	3.496	50	50	IGGA	in-vitro
O=C(Nc1ccc(Cc2ccncc2)cc1)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2Br	239159699	MQGLGLLXXGSBAG-QMROVXIMSA-N	427.298	3.182	50	50	IGGA	
COc1cc(C=NNC(=O)[C@H](C)n2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)ccc1O	245241480	FNRKJAHHZTZJTE-OLZOCXBDSA-N	440.525	3.008	50	50	IGGA	
CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1	2520264	XXIRNBOGQSGRAT-PCLIKHOPSA-N	430.464	3.426	50	50	IGGA	
O=C(O)CCSSCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccs1	1875388575	HEGRVKZTQLWYDI-HNNXBMFYSA-N	438.596	3.062	50	50	IGGA	
CC(C)(C)[C@@H]1CCc2sc(C(=O)NNC(=O)[C@@H]3CS[C@@]4(C)CCC(=O)N34)cc2C1	222001540	OLFROAWYIHAROF-YPENRWOSSA-N	435.615	3.114	50	50	IGGA	
Cc1ccc2c(c1)[C@@]1(C(=O)N2)C(C#N)=C(N)N(c2ccc(C)c(Cl)c2)C2=C1C(=O)OC2	12462565	OWDGMXWHHUOZOH-HSZRJFAPSA-N	432.867	3.172	50	50	IGGA	
N#CCC(=O)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1ccc(Cl)cc1	5317177	JUVRKZPKNPXTRN-JXYIUTTOSA-N	430.251	3.110	50	50	IGGA	
O=C(CCl)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)C[C@@H]2OCCc3ccccc32)C1	1875383434	UGEJTTDKICQIMF-ZCVJKFOLSA-N	426.944	3.262	50	50	IGGA	
Cc1cccc(/C=N/NC(=O)/C(=C/c2ccc([N+](=O)[O-])cc2)NC(=O)c2ccccc2)n1	2913820	IQAJRFVMGMNHOU-GYTCFKOFSA-N	429.436	3.219	50	50	IGGA	
C=C([C@@H](CCCI)C(=O)OC)[Sn](C)(C)C	169831842	JIMAVOLGJYEEEC-HEDVWWMMSA-N	430.902	3.424	50	50	IGGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc(OC)c1	2553448	KTCZAFPRYXASLI-CIAFOILYSA-N	432.274	3.111	50	50	IGGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)c1	4287597	TYFQIFAZXNFUKP-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
O=C(NNC(=S)NC[C@H]1CCCO1)c1ccc(COc2cc(Cl)ccc2Cl)o1	19639895	KILFXNMHMLAUKX-GFCCVEGCSA-N	444.340	3.453	50	50	IGGA	
O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2Br)c1ccc(Cl)cc1Cl	245242132	BHEWGDVMODFZRE-BMTCLBQJSA-N	448.096	3.290	50	50	IGGA	
Cc1cc2c(cc1Br)NC(=O)[C@]21C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	756418	GUDYBPXIOCJFQF-FQEVSTJZSA-N	428.286	3.315	50	50	IGGA	
CCN(CC)c1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2Br)cc1	2840003	UAFLKLAKSHUCFJ-YDZHTSKRSA-N	431.334	3.175	50	50	IGGA	
COc1ccccc1/C=N/NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1	2897895	ONBBTHZFDMWOFV-LFVJCYFKSA-N	437.521	3.349	50	50	IGGA	
O=C(Cn1nnc(-c2ccccc2Cl)n1)N/N=C/c1cc(Cl)cc(Cl)c1O	22033725	SPVGSGHRXDBEAY-IFRROFPPSA-N	425.663	3.156	50	50	IGGA	
COc1cccc(/C=N/NC(=O)CNC(=O)Nc2ccc(Cl)c(Cl)c2)c1OC	1754017	KAEQZGXQNCBNFN-LSFURLLWSA-N	425.272	3.282	50	50	IGGA	
O=C(CCl)N[C@@H]1CN(C(=O)CCc2nc3ccccc3o2)C[C@H]1c1ccccc1F	1875383136	IGAUBAOECUERHY-MAUKXSAKSA-N	429.879	3.249	50	50	IGGA	
COc1cc(/C=N/NC(=O)c2csc(C(C)C)c2)ccc1OCCN1CCOCC1	20550116	FQRJDMXVOPMCIH-OEAKJJBVSA-N	431.558	3.355	50	50	IGGA	
O=C(N/N=C/c1coc2ccccc2c1=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	2520117	PURPUOLWAFSRSX-ZVHZXABRSA-N	447.472	3.358	50	50	IGGA	
C/C(=N/NC(=O)c1ccc(Cn2cccn2)o1)c1cccc(NC(=O)c2ccncc2)c1	667780	CXGXZBZBBHFFCF-YUMHPJSZSA-N	428.452	3.326	50	50	IGGA	
COc1cc(/C=N/NC(=O)[C@@H](O)c2ccccc2)ccc1OC(=O)/C=C/c1ccccc1	4287239	GKOLFZFPRFIRBB-CCOSBZJQSA-N	430.460	3.498	50	50	IGGA	
CCc1ccc(OCC(=O)NNC(=S)Nc2sc(C)c(CC)c2C(=O)OC)cc1	17099660	HVVKZFOQSRFNIV-UHFFFAOYSA-N	435.571	3.365	50	50	IGGA	
O=C(NNC(=S)NC1CCCC1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1	17097439	MGLRTAZPCAAHQX-UHFFFAOYSA-N	431.411	3.467	50	50	IGGA	
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2ccco2)C(C#N)=C(SCC(N)=O)N1	876071	KWPPSYQJHFOUCU-SFHVURJKSA-N	428.901	3.486	50	50	IGGA	
COc1ccc(OCC(=O)N/N=C(C)\C=C\c2ccco2)c(I)c1	12342860	CUNMMDXBVFYESQ-KLPIASCASA-N	440.237	3.477	50	50	IGGA	
O=C(Cn1nnc(-c2ccc(F)cc2)n1)N/N=C/c1ccc(OCc2ccccc2F)cc1	719089	ULWJEFDECRHGJF-LGJNPRDNSA-N	448.433	3.348	50	50	IGGA	
Cc1cnn(C2CCN(C(=O)NNC(=O)c3ccc(Br)cc3Cl)CC2)c1	2325727859	BUAJBVSBCLAPBW-UHFFFAOYSA-N	440.729	3.299	50	50	IGGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3cc(Br)ccc3O)[nH]n2)cc1OC	5353252	JNEQNOIWDOOKAA-UFFVCSGVSA-N	445.273	3.326	50	50	IGGA	
O=C(Cc1ccc2ccccc2c1)NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3	913571509	DMFTVDRKMIPXJN-UHFFFAOYSA-N	440.503	3.280	50	50	IGGA	
CC1(C)O[C@@H]2C(=O)[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)O[C@@H]2O1	169808154	LVVPFDIKDGCSOA-CEMLEFRQSA-N	426.585	3.009	50	50	IGGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OC(=O)c1ccccc1	4229793	MLWCZBPACJSRIK-AFUMVMLFSA-N	435.411	3.142	50	50	IGGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)COc3ccccc3OC)c2)cc1	4360294	NJOSMUXILCXURW-MFKUBSTISA-N	434.448	3.452	50	50	IGGA	
Cc1ccsc1/C=N/NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	17094683	IDTSWIPNAUWWNT-XLTHYULKSA-N	425.963	3.261	50	50	IGGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)ccc1O	4231837	NSZWVZLPRNLTNN-OEAKJJBVSA-N	439.493	3.274	50	50	IGGA	
O=C(COc1ccc(Cl)cc1)NN=Cc1ccc(Sc2nnc[nH]2)c([N+](=O)[O-])c1	252678001	CGBSSNGKFNKHOW-UHFFFAOYSA-N	432.849	3.047	50	50	IGGA	
COc1cc(OC)c([C@H]2C(C#N)=C(N)Oc3c2c(O)cc2oc(=O)cc(C)c32)cc1OC	1226940	GKBILTWJXAAULX-FQEVSTJZSA-N	436.420	3.051	50	50	IGGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2S(=O)(=O)CC3)cc1OC	1429897	DZTNXQCSJGNNAJ-HXUWFJFHSA-N	441.484	3.171	50	50	IGGA	
O=C(CCl)NCC1(c2ccccc2)CCN(C(=O)COc2ccc3c(c2)CCC3)CC1	1875386415	PTCDNJAQABITQG-UHFFFAOYSA-N	440.971	3.470	50	50	IGGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	2542544	MWTKCXXRFMNFES-OFJVMFQISA-N	443.459	3.403	50	50	IGGA	
COc1cc(/C=N/NC(=O)/C(=C\c2ccccc2)NC(=O)c2ccccc2)cc(OC)c1O	16671860	FNYFSVWJEDFLBU-LZJHMVIHSA-N	445.475	3.331	50	50	IGGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1	17147086	HQQXHRLTOOTESU-LJQANCHMSA-N	426.432	3.373	50	50	IGGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3cc([N+](=O)[O-])ccc3Cl)[nH]n2)cc1OC	2388932	YHDRJPSBLOEBNJ-UFFVCSGVSA-N	429.820	3.419	50	50	IGGA	
CCOc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccco3)C(C(N)=O)=C(C)N2)cc1	19882815	GFJZMCRXMDCTDD-FQEVSTJZSA-N	438.509	3.231	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2cccc(OC)c2)nnc1-c1ccc(OC)cc1	2335101	JPCKRAVJQDRGMG-LPYMAVHISA-N	425.514	3.225	50	50	IGGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3C)cc2)c1	2542927	VDURHSZHXBRUNU-JFLMPSFJSA-N	429.476	3.403	50	50	IGGA	
Cc1ccc(C(=O)NC(=S)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1	2852657	FULBZBHPDMUYRQ-UHFFFAOYSA-N	432.505	3.197	50	50	IGGA	
N#CC1=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)NC(=O)C[C@H]1c1ccc(F)cc1	12276778	VPYGWOIYSBSQML-INIZCTEOSA-N	426.429	3.444	50	50	IGGA	
O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21)c1ccc([N+](=O)[O-])cc1	25782641	JDMGZSIINGDTPE-ATJXCDBQSA-N	445.391	3.184	50	50	IGGA	
O=C(O)CCSSCCNC(=O)[C@H]1C[C@]12CCN(C(=O)OCc1ccccc1)C2	1875388603	ICAHREQBKXKLKW-UZLBHIALSA-N	438.571	3.008	50	50	IGGA	
C[P+](c1ccccc1)(c1ccccc1)c1ccc(N2CCOCC2)cc1N1CCOCC1	97950577	YVERBDPXYGJPQI-UHFFFAOYSA-N	447.539	3.284	50	50	IGGA	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC(Br)Br)cc1	1058122	SCDYQIMJCKPDIQ-GFCCVEGCSA-N	448.111	3.330	50	50	IGGA	
O=C(N/N=C/c1cc(Br)c(Br)o1)[C@H]1COc2ccccc2O1	2269311	HXZATFHWUJOHEE-CCXXMQEHSA-N	430.052	3.095	50	50	IGGA	
CCOc1ccc(/C=N\NC(=O)[C@H]2CC(=O)N(c3ccc(Br)cc3)C2)cc1	32625341	NDLPLFDZCUHTRV-QZDMBBGESA-N	430.302	3.351	50	50	IGGA	
O=C(NNc1ccc2c(=O)[nH]ccc2c1)C(=O)Nc1ccc(Sc2ccncc2)cc1	793064934	GHHAGGOKYDTTRU-UHFFFAOYSA-N	431.477	3.156	50	50	IGGA	
O=C(N/N=C/c1cccc(Br)c1)C(=O)Nc1cccc(Br)c1	2892257	LHMPDTQVLAWQSX-GIJQJNRQSA-N	425.080	3.300	50	50	IGGA	
COc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1	4283038	OGGMIDRXHSSNRL-MFKUBSTISA-N	434.448	3.452	50	50	IGGA	
CCOc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3nccs3)=C2C#N)cc1OC	9334904	RVLLFHVAFWUHCU-CYBMUJFWSA-N	444.538	3.261	50	50	IGGA	
Cc1cc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@H]3Br)ccc1Br	239073198	GSMGMGRRCJPAEC-JOJVEKOVSA-N	429.108	3.267	50	50	IGGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1	43190516	SLGOWKSUPYATTR-MFKUBSTISA-N	447.447	3.012	50	50	IGGA	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3ccc(C)cc3)c3ccccc32)cc1	821995	WKRKYVCRFKJRFI-VYIQYICTSA-N	426.476	3.423	50	50	IGGA	
CC(=C/c1ccccc1)/C=N/NC(=O)CNC(=O)c1ccccc1I	2544491	XFHKBXMBKMXFHX-LJWIEMNISA-N	447.276	3.227	50	50	IGGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1	4231775	JTUXGNQVUKRAGB-HYARGMPZSA-N	438.465	3.468	50	50	IGGA	
O=C(N/N=C\c1ccc(I)o1)[C@@H]1COc2cc3ccccc3cc2O1	16677646	GURYSABZBUTIAK-DMOKECBHSA-N	448.216	3.328	50	50	IGGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc(Br)cc(Br)c1O	1228267	HMAZXRHOIQHPNI-PJQLUOCWSA-N	433.012	3.182	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3O)cc2)cc1OC	2584718	SYWQFNPAVFLBGJ-ZMOGYAJESA-N	436.420	3.098	50	50	IGGA	
C[C@@H]1C[C@@H](C(F)(F)F)n2ncc(C(=O)NNC(=S)N[C@H](C)c3ccccc3)c2N1	239302520	FKCZRLURLZKOED-GYSYKLTISA-N	426.468	3.061	50	50	IGGA	
C=CC(=O)N1CCCc2cc(C(=O)NNC(=O)c3cc(F)ccc3Br)ccc21	2325889795	WUMZFHZYCJJROG-UHFFFAOYSA-N	446.276	3.128	50	50	IGGA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=O)c1ccc(O)cc1	18266015	PURBUTFIIZVVPC-UHFFFAOYSA-N	439.063	3.003	50	50	IGGA	
O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C1\C(=O)Nc2ccccc21	2332358	FUTQSOIVTOGJML-UHFFFAOYSA-N	441.563	3.395	50	50	IGGA	
Cn1nnnc1SCc1csc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1	12402362	XPTHGAQXLXIICR-OAHLLOKOSA-N	428.543	3.015	50	50	IGGA	
O=C(O)CCSSCCNC(=O)[C@H]1C[C@@]12CCN(C(=O)OCc1ccccc1)C2	1875388602	ICAHREQBKXKLKW-OXQOHEQNSA-N	438.571	3.008	50	50	IGGA	
Cc1ccc2c(c1)[C@]1(C(=O)N2)C(C#N)=C(N)N(c2ccc(C)c(Cl)c2)C2=C1C(=O)OC2	12462564	OWDGMXWHHUOZOH-QHCPKHFHSA-N	432.867	3.172	50	50	IGGA	
CCOc1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239378264	OMJNSVVPACCGQN-MBIARJLFSA-N	443.135	3.368	50	50	IGGA	
O=C(CCC(=O)Nc1ccc(I)cc1)N/N=C/c1cccs1	1949404	UORHFTWVLJFNHU-LICLKQGHSA-N	427.267	3.222	50	50	IGGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)cc2)cc1	4231910	FPYUBLQVVGPQRW-HYARGMPZSA-N	438.465	3.468	50	50	IGGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1N[C@@H]1[C@@H]1O[C@H](O)[C@H]2[C@H](CO[Si](C)(C)C(C)(C)C)N12	257373262	TVJBDLSJTDKBNQ-IWOZHFFSSA-N	430.738	3.098	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2cccc(OC)c2OC)nnc1-c1ccccc1	2321221	FQZBNGMLKRXEBJ-LPYMAVHISA-N	425.514	3.225	50	50	IGGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc(OC)c1OC	2570479	ZMMUHLHVALSQRC-ZVBGSRNCSA-N	426.256	3.108	50	50	IGGA	
Cn1c(C(=O)O)cc(Br)c1/C=N/NC(=O)NCc1cccc(C(F)(F)F)c1	170629455	WUUVTICDENDKOL-GZIVZEMBSA-N	447.211	3.338	50	50	IGGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1cnccn1	4293270	VDDBFUQEBDHSOM-FOKLQQMPSA-N	425.242	3.222	50	50	IGGA	
O=C(N/N=C\c1c(O)ccc2ccccc12)c1ccc(S(=O)(=O)N2CCCCC2)cc1	16777210	GVSZOJURNPPDIH-JLPGSUDCSA-N	437.521	3.484	50	50	IGGA	
O=C(N/N=C/c1ccc(O)cc1O)c1cc(Br)cc(Br)c1O	1228244	DQYRUXYFPOHOFP-UBKPWBPPSA-N	430.052	3.092	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(OC)c2OC)nc2ccccc21	1239399	QXLHHDORUZMNQT-WSDLNYQXSA-N	428.514	3.324	50	50	IGGA	
CC(=O)Nc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2S(=O)(=O)CC3)cc1	1429910	YWPKHKSJHPKESG-FQEVSTJZSA-N	438.484	3.112	50	50	IGGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(OC)c2)sc2c1CC[C@@H](C)C2	4261242	JFZUPHMXXGSUCT-GHONEHJGSA-N	443.525	3.147	50	50	IGGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	5294699	VKILWZMBBCMZTC-BUVRLJJBSA-N	446.488	3.093	50	50	IGGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@@H]1c1ccccc1OC(=O)N1CCOCC1	8659787	UXDITFIYMKPVJS-QGZVFWFLSA-N	449.492	3.187	50	50	IGGA	
COc1cc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2)cc(OC)c1OC	1214560	CZXHJZFLOHPJBS-AFUMVMLFSA-N	435.436	3.091	50	50	IGGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1	2570267	YHEUZPFTKDNKDB-VULFUBBASA-N	435.867	3.439	50	50	IGGA	
Cc1ccc(/C=N/NC(=O)c2nn(Cc3cccc(Br)c3)cc2[N+](=O)[O-])o1	1086785	QKZKGPKHZNDJJH-UFWORHAWSA-N	432.234	3.267	50	50	IGGA	
COC(=O)c1c(NC(=S)NNC(=O)c2cc(Cl)ccc2OC)sc2c1CCC2	19630820	RNHDTCLJHQFXNX-UHFFFAOYSA-N	439.946	3.317	50	50	IGGA	
COc1cc2c(cc1OC)CN(C(=O)CN(NC(=O)OC(C)(C)C)[C@@H](C)C1CC1)CC2	225579141	LDBGERYPTLPAEO-HNNXBMFYSA-N	433.549	3.129	50	50	IGGA	
CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)NNC(=O)c1ccc(OC3CCCC3)cc1)[C@@H]2C(=O)O	225586737	GLNXKIXFDSNTLS-VURPSTOHSA-N	426.513	3.462	50	50	IGGA	
CN(C)N1C(N)=C(C#N)[C@@H](c2ccc3c(c2)OCO3)C2=C1C[C@H](c1ccccc1)CC2=O	1440727	BILWNWRGBKQPNH-GAJHUEQPSA-N	428.492	3.386	50	50	IGGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(C)o2)cc1	2520325	WUQFRIIIKSRACH-ZVHZXABRSA-N	434.452	3.328	50	50	IGGA	
Cc1ccc(S(=O)(=O)NNC(=O)c2ccccc2OC(=O)Nc2ccccc2)cc1	3103106	WIPYGTDNDDOFFV-UHFFFAOYSA-N	425.466	3.229	50	50	IGGA	
CCCn1c(=O)c(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(O)c2ccccc21	100595251	ZVQAAKQKJLAGIB-UHFFFAOYSA-N	434.279	3.499	50	50	IGGA	
Cc1ccc(N(CC(=O)N/N=C/c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1	2900914	SBNRHGWOGYDELH-BUVRLJJBSA-N	425.485	3.480	50	50	IGGA	
CC(C)(C)[C@@H]1CCc2sc(C(=O)NNC(=O)[C@@H]3CS[C@]4(C)CCC(=O)N34)cc2C1	252512245	OLFROAWYIHAROF-HKZYLEAXSA-N	435.615	3.114	50	50	IGGA	
C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1	667513	KHSSMWYODSZZSL-SSDVNMTOSA-N	432.322	3.384	50	50	IGGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1	4260875	RUAJUVRGIQUKTE-ZVHZXABRSA-N	445.435	3.244	50	50	IGGA	
COc1ccc(NC(=S)NNC(=O)COc2cccc(C(F)(F)F)c2)cc1OC	1121207	BUHNALMDFOCZSK-UHFFFAOYSA-N	429.420	3.119	50	50	IGGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(OC(=O)c2cccc(F)c2)cc1	1022721	FCSSCFDOONCWLK-ZMOGYAJESA-N	437.383	3.482	50	50	IGGA	
Cc1cc(Br)ccc1NC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2Br	239306290	GRDMUAHNBJPRON-ZZWKFIDSSA-N	429.108	3.267	50	50	IGGA	
Cc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	2542637	FHFPRVUAHJYGBA-MZJWZYIUSA-N	433.439	3.233	50	50	IGGA	
COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1C(=O)CCl	22009326	JUKHNCNDFOAFLT-IIBYNOLFSA-N	426.856	3.151	50	50	IGGA	in-vitro
Cc1cc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@@H]3Br)ccc1Br	239073199	GSMGMGRRCJPAEC-ZZWKFIDSSA-N	429.108	3.267	50	50	IGGA	
CCOc1cc(C(=O)NNC(=S)Nc2ccc3c(c2)OCO3)cc(OCC)c1OCC	2857690	HJTHQOFMBYNDLK-UHFFFAOYSA-N	447.513	3.243	50	50	IGGA	
O=C(CCn1nnc2ccccc21)N/N=C/c1ccc(N(CCCl)CCCl)cc1	1469444	PZLHZWGSOUFNNV-HZHRSRAPSA-N	433.343	3.256	50	50	IGGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(C)cc1	2506509	VLOGDUZIUZUNRC-VULFUBBASA-N	449.438	3.451	50	50	IGGA	
CCOc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@H](C)C[C@@H]2C(F)(F)F	2794120	NMSDFCQYRAPADX-QMTHXVAHSA-N	442.467	3.221	50	50	IGGA	
COc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccc4)c(=O)c32)c1OC	1472146	CJSFERYLZHHFNE-OAQYLSRUSA-N	429.476	3.440	50	50	IGGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)cc1	2532042	MUJNUBQJGNJDMK-MZJWZYIUSA-N	433.439	3.233	50	50	IGGA	
O=C(COC(=O)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@H]2Br)c1ccc(Cl)cc1Cl	245242134	BHEWGDVMODFZRE-IGYYUICOSA-N	448.096	3.290	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(C)cc3)cc2)cc1	2518727	BSYPMPRKIORHOP-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
Cc1cc(OCC(=O)NNC(=O)COc2ccc(Cl)cc2)ccc1Br	2860034	JTRDDLLHPFOZPD-UHFFFAOYSA-N	427.682	3.016	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3C)cc2)cc1	2542699	QXXCPWALRGTKCF-JFLMPSFJSA-N	445.475	3.103	50	50	IGGA	
O=C(N/N=C\c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1ccc([N+](=O)[O-])cc1	32121728	QRMUEXPJHJAXBF-FMCGGJTJSA-N	433.376	3.307	50	50	IGGA	
COC(=O)N1CC=C2[C@@H](C1)[C@@H](c1ccc(OC(C)(C)C)cc1)C(C#N)=C(N)C2(C#N)C#N	8397139	VGSBIHNMVSMMPA-QUCCMNQESA-N	431.496	3.356	50	50	IGGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3ccc4c(c3)OCO4)cc2)cc1	4231831	JUNXNTDSORRSTR-YDZHTSKRSA-N	437.477	3.288	50	50	IGGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccc(CC)cc1	4287150	KNNZCFIQCYBGFD-LPYMAVHISA-N	428.286	3.112	50	50	IGGA	
COc1ccc(Br)cc1/C=N/NC(=O)c1ccc(CN2CCOCC2)cc1	19770619	XZGAQVSDXRRNSS-LPYMAVHISA-N	432.318	3.054	50	50	IGGA	
COc1cc(-c2n[nH]c3c2[C@H](c2ccccc2[N+](=O)[O-])C(C#N)=C(N)O3)cc(OC)c1OC	15768005	XVVJMFXJAXBMLY-QGZVFWFLSA-N	449.423	3.229	50	50	IGGA	
O=C(CCN1CCN(Cc2ccccc2)CC1)NNC(=O)Nc1cccc(C(F)(F)F)c1	22938797	JGPXPYWVZQXYNH-UHFFFAOYSA-N	449.477	3.066	50	50	IGGA	
COc1cc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc(OC)c1OC(C)=O	5297243	NJVHJRCHDQKEHV-FOKLQQMPSA-N	442.859	3.437	50	50	IGGA	
Cc1cc(C2=C(c3ccccc3)OC(=O)[C@@]23C(N2CCOCC2)=NC(N)=C3C#N)c(C)s1	1848444087	JFFZBJZZDFKHGJ-XMMPIXPASA-N	446.532	3.215	50	50	IGGA	
O=C(O)CCSSCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccs1	1875388576	HEGRVKZTQLWYDI-OAHLLOKOSA-N	438.596	3.062	50	50	IGGA	
CCOc1cc2c3c(c1)[C@@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(C)oc(=O)c21	809850	MURUPEHATIFAKG-RUZDIDTESA-N	445.475	3.261	50	50	IGGA	
C[C@@H](c1ccccc1)N1C[C@H](C(=O)NNC(=O)CSc2ccccc2Cl)CC1=O	2325819931	VGAQDSMZCHQVPB-GOEBONIOSA-N	431.945	3.189	50	50	IGGA	
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(NC(=O)c3ccccc3)nc2=O)C[C@@H]1O	169745278	CCPOWNJNXQQIFV-YQVWRLOYSA-N	445.592	3.166	50	50	IGGA	in-vitro
O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1cn(Cc2ccccc2)c2ccccc12	1059623	FECNKQOEVMKGDO-CVKSISIWSA-N	435.491	3.493	50	50	IGGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC)cc2)sc2c1CC[C@@H](C)C2	4283014	GJGZSWDDHUADGL-GHONEHJGSA-N	443.525	3.147	50	50	IGGA	
COc1ccc(OC)c(NC(=S)N[C@H](NC(=O)CCl)C(Cl)(Cl)Cl)c1	25758244	RELAHLVKGHMYPY-NSHDSACASA-N	435.160	3.042	50	50	IGGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccn(Cc2ccc(Cl)cc2)n1	1208838	OIIOTHIMZFVVMA-FSJBWODESA-N	428.876	3.375	50	50	IGGA	
Cc1c(Cl)ccc2c1NC(=O)/C2=N\NC(=O)[C@]1(C)CC1(Br)Br	20295567	SOOGHROCFPLTKG-ZDUSSCGKSA-N	449.530	3.317	50	50	IGGA	
O=C(Oc1ccc(/C=N/NC(=O)c2cnccn2)cc1)c1ccc(Br)cc1	4261347	ORKPFFAPRHHRBG-FOKLQQMPSA-N	425.242	3.222	50	50	IGGA	
Cc1ccc(NC(=O)NNC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)cc1	999882	OCIJCBMQAHRSRT-UHFFFAOYSA-N	432.824	3.169	50	50	IGGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1Cl	2553110	DGNNGUVHKAMUEN-SRZZPIQSSA-N	434.677	3.203	50	50	IGGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc3c(c2)OCO3)c1	2520319	JIKZGROLHDQTBJ-DHRITJCHSA-N	444.447	3.065	50	50	IGGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(OC(=O)c2cccs2)cc1	2569211	OUYMJEPSLSQVEO-CIAFOILYSA-N	425.422	3.405	50	50	IGGA	
O=C(O)CCSSCCNC(=O)[C@@H]1C[C@@]12CCN(C(=O)OCc1ccccc1)C2	1875388601	ICAHREQBKXKLKW-OXJNMPFZSA-N	438.571	3.008	50	50	IGGA	
COc1ccc(CCNC(=O)CSC2=C(C#N)[C@@H](c3ccccc3F)CC(=O)N2)cc1	9087263	OXAMCWVGUYSUNR-GOSISDBHSA-N	439.512	3.265	50	50	IGGA	
O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1	253470875	HKQUQLJQSOKDDG-PXLXIMEGSA-N	439.449	3.055	50	50	IGGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)cc1	2532122	VHWGFHPVBCAHEM-JFLMPSFJSA-N	445.475	3.103	50	50	IGGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)COc3ccc([N+](=O)[O-])cc3)c2)cc1	4360344	ZLCFGQJPIHMQQD-ZVHZXABRSA-N	449.419	3.352	50	50	IGGA	
C[C@H](c1ccccc1)N1C[C@H](C(=O)NNC(=O)CSc2ccccc2Cl)CC1=O	2325819930	VGAQDSMZCHQVPB-GDBMZVCRSA-N	431.945	3.189	50	50	IGGA	
O=C(NNC(=O)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(Cl)c(Cl)c1	2156216	SRVYGEBUGFXCAC-UHFFFAOYSA-N	446.634	3.346	50	50	IGGA	
COc1cc(C=O)c(B(O)O)cc1OCc1csc(-c2c(Cl)cccc2Cl)n1	2325854354	ZGWGNEOVDVBELK-UHFFFAOYSA-N	438.097	3.197	50	50	IGGA	
COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O	3872925	HSRMHXWCTRFVHK-NYYWCZLTSA-N	437.189	3.206	50	50	IGGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2ccc([N+](=O)[O-])c(Cl)c2)sc2c1CCCC2	4210169	QLRIASITKBAJFM-ZVBGSRNCSA-N	431.861	3.149	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3O)cc2OC)cc1	43761044	USPZVASJVBNXCF-ZMOGYAJESA-N	436.420	3.098	50	50	IGGA	
C[C@H](Oc1ccccc1F)C(=O)NNC(=O)NCc1ccnc(Oc2ccccc2F)c1	787381711	APSWHHSKCAVRFI-AWEZNQCLSA-N	442.422	3.450	50	50	IGGA	
C[C@@H](Oc1ccccc1F)C(=O)NNC(=O)NCc1ccnc(Oc2ccccc2F)c1	787381714	APSWHHSKCAVRFI-CQSZACIVSA-N	442.422	3.450	50	50	IGGA	
O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1c(O)ccc2ccccc12	83329501	AEGJPYLWWNNNHT-CVKSISIWSA-N	436.943	3.467	50	50	IGGA	
O=C(N/N=C/c1cc(Br)ccc1O)C(=O)Nc1ccc(Br)cc1	2568899	XYEWLJWPBRLIAF-QGMBQPNBSA-N	441.079	3.006	50	50	IGGA	
CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cc(Br)ccc3F)[C@H]2C1	20458798	HUJROCXBMFXEHB-FUHWJXTLSA-N	426.293	3.333	50	50	IGGA	
CC[C@H](C)NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@@]24OO3	253388487	LLEYTMCHSAVWTC-LWLQWIEJSA-N	439.549	3.433	50	50	IGGA	biogenic
COc1ccc(-c2ccc(/C=N/NC(=O)Cn3nnc(-c4ccccc4)n3)o2)cc1Cl	809196	NTXWBTUDGLWEOA-FSJBWODESA-N	436.859	3.412	50	50	IGGA	
Cc1ccc2c(c1Br)[C@]1(C(=O)N2)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	823030	ICIYYQMWOLCAFZ-HXUWFJFHSA-N	428.286	3.315	50	50	IGGA	
COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2cccnc2)c1	2934920	CBBGKZKQAZMTIZ-FYZIXHEXSA-N	430.464	3.020	50	50	IGGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2)ccc1OC(=O)c1ccc(C)cc1	4354813	XPXOUULNKMZEIU-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
O=C(N/N=C1\C(=O)Nc2ccc(Br)cc21)/C(O)=C/C(=O)c1ccc(Cl)cc1	100532712	BPLWIPIJBZUIDU-NVNXTCNLSA-N	448.660	3.200	50	50	IGGA	
COc1ccc(OC)c(NC(=S)N[C@@H](NC(=O)CCl)C(Cl)(Cl)Cl)c1	25758240	RELAHLVKGHMYPY-LLVKDONJSA-N	435.160	3.042	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C)cc2)cc1	2542610	URMBYASFIZXUCR-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
O=C(N/N=C/c1cccc(Cl)c1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4282635	NIEOUFJLAKLPPK-ZVHZXABRSA-N	426.904	3.491	50	50	IGGA	
COc1cc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1	4372644	AVJALOABGQXTPP-ZVHZXABRSA-N	449.419	3.352	50	50	IGGA	
CN(C)CN1C(=O)/C(=N\NC(=O)c2ccccc2Cl)c2cc(Br)ccc21	19790886	YIDGTBDDIGIYRV-PGMHBOJBSA-N	435.709	3.102	50	50	IGGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3)cc2)cc1	2544305	DERCJXQGWGYEFJ-PCLIKHOPSA-N	431.448	3.393	50	50	IGGA	
Cc1cc(/C=C(/C#N)C(=O)NNC(=O)c2cncn2-c2ccccc2)c(C)n1CC(C)C	1317960297	FKNKJDPZRNLNDC-JAIQZWGSSA-N	430.512	3.315	50	50	IGGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(OC)cc4)c32)cc([N+](=O)[O-])c1O	36031985	YSJGZWAMVONZCJ-KRWDZBQOSA-N	449.423	3.316	50	50	IGGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c(OC)c1OC	43761017	VMQMQRQUYNXOFQ-ZVBGSRNCSA-N	426.256	3.108	50	50	IGGA	
CCO[Si](CCCNCCC[Si](OCC)(OCC)OCC)(OCC)OCC	169744906	RWLDCNACDPTRMY-UHFFFAOYSA-N	425.715	3.453	50	50	IGGA	
COC(=O)c1ccc(/C=N/NC(=O)c2cc(-c3c(C)nn(-c4ccccc4)c3C)n[nH]2)cc1	943273	KUAGPKIJBSIBLP-AFUMVMLFSA-N	442.479	3.430	50	50	IGGA	
COC(=O)[C@@]12[C@H]3[C@@H]4CC[C@H](Cl)[C@@H]4[C@H]4[C@H]3[C@@H]3[C@H]1[C@H]1[C@@H](Cl)CC[C@H]1[C@H]3[C@]42C(=O)OC	254310533	VNAWWHNBGQTPQC-SXTCTTEGSA-N	425.352	3.338	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3)cc2OC)cc1	4302910	IPVYAPMNXBLYDD-MFKUBSTISA-N	447.447	3.012	50	50	IGGA	
COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(OC)c(OC)c4)c32)cc1	1144907	KFSKFAMRCQCQCK-SFHVURJKSA-N	432.436	3.099	50	50	IGGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1cc([N+](=O)[O-])ccc1O	36378025	GNAIZWNSMKTOBN-ODCIPOBUSA-N	432.845	3.049	50	50	IGGA	
O=C(CCCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1ccc(F)cc1	2577133	OZAVCXOVSDDZRC-RVDMUPIBSA-N	449.554	3.330	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])cc2)cc1	4259918	AWGKDYNWTXJBHP-ZVHZXABRSA-N	449.419	3.352	50	50	IGGA	
O=C(NNC(=S)NC[C@@H]1CCCO1)c1ccc(COc2cc(Cl)ccc2Cl)o1	19639889	KILFXNMHMLAUKX-LBPRGKRZSA-N	444.340	3.453	50	50	IGGA	
C[C@]12CCC(=NNC(N)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	253533232	DIPDIMZUFOWZMF-WWKPKFCSSA-N	429.561	3.268	50	50	IGGA	biogenic
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)c1O	2520026	HBISDATYARTQOV-AFUMVMLFSA-N	446.463	3.050	50	50	IGGA	
COc1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)c(C(=O)O)c1OC	6625696	KWDMSBAQVDEYBF-FOKLQQMPSA-N	442.859	3.064	50	50	IGGA	
O=C(N[C@H](C(=O)NN=Cc1ccccc1F)c1nnc(O)c2ccccc12)c1ccccc1	252679374	LNTNZPINWCEWQB-NRFANRHFSA-N	443.438	3.096	50	50	IGGA	
O=C(N/N=C/c1ccc(O)cc1O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	6088337	WGQQPYKCGKPCON-WSDLNYQXSA-N	445.884	3.316	50	50	IGGA	
CC(C)(C)OC(=O)NC[C@@H](O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	1857777568	UBPYXKKVNRBCAK-LJQANCHMSA-N	429.633	3.449	50	50	IGGA	
O=C(N/N=C/c1ccc(O)cc1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	8828687	XNCDXCIKBQUDAL-GYTCFKOFSA-N	430.420	3.222	50	50	IGGA	
CCN(CC)CCCNC(=S)NNC(=O)c1ccc(COc2cc(C)ccc2C)o1	20613889	SFDNJOWWQPDZAV-UHFFFAOYSA-N	432.590	3.316	50	50	IGGA	
C[C@]12CCC(=NNC(N)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	253533229	DIPDIMZUFOWZMF-HYLNKNNXSA-N	429.561	3.268	50	50	IGGA	biogenic
COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4cc(OC)ccc4OC)c32)cc1	806402	SMXAQKKHCHUFSD-SFHVURJKSA-N	432.436	3.099	50	50	IGGA	
O=C(N[C@@H](C(=O)NN=Cc1ccc(F)cc1)c1nnc(O)c2ccccc12)c1ccccc1	252678885	HCQJTQIZMJVMMK-OAQYLSRUSA-N	443.438	3.096	50	50	IGGA	
C=CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OCc2ccccc2)=C1C	1079321	QJVPESIWYFDVIV-VWLOTQADSA-N	427.460	3.056	50	50	IGGA	
COc1cccc([C@H]2CC(=O)NC(SCC(=O)NC3CCCCC3)=C2C#N)c1OC	1144485	RVWAVOJGNLDPGR-MRXNPFEDSA-N	429.542	3.225	50	50	IGGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)cc1	2542860	UGRRYSCVCFHBJL-JFLMPSFJSA-N	429.476	3.403	50	50	IGGA	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2c(Cl)cccc2Cl)S(C)(=O)=O)cc1	12380317	FEIRGKDLUIBJAR-OVMKCGGTSA-N	444.340	3.307	50	50	IGGA	
COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1	2094071	TXJZRSRTYPUYRW-NQIIRXRSSA-N	440.883	3.209	50	50	IGGA	biogenic,in-vitro
CCOc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@H](C)C[C@H]2C(F)(F)F	2794119	NMSDFCQYRAPADX-YGRLFVJLSA-N	442.467	3.221	50	50	IGGA	
COC(=O)[C@@]12[C@H]3[C@@H]4CC[C@H](Cl)[C@@H]4[C@H]4[C@H]3[C@@H]3[C@H]1[C@H]1[C@@H](CC[C@H]1Cl)[C@H]3[C@]42C(=O)OC	254310526	VNAWWHNBGQTPQC-RXWHJGMGSA-N	425.352	3.338	50	50	IGGA	
CN(C)N1C(N)=C(C#N)[C@@H](c2ccc3c(c2)OCO3)C2=C1C[C@@H](c1ccccc1)CC2=O	1440729	BILWNWRGBKQPNH-UZUQRXQVSA-N	428.492	3.386	50	50	IGGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccccc1C	2552855	KHKJVHMIQQMHTM-FSJBWODESA-N	430.302	3.202	50	50	IGGA	
CC[C@H](C)NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@@H]1C)[C@@]24OO3	229932485	LLEYTMCHSAVWTC-IDBACZTFSA-N	439.549	3.433	50	50	IGGA	biogenic
O=C(Nc1cccc2cn[nH]c12)c1ccc(S(=O)(=O)N(CCCl)CCCl)cc1	1432576	HPTDYCSMAYCKGE-UHFFFAOYSA-N	441.340	3.284	50	50	IGGA	
COc1ccc(N(CC(=O)N/N=C/c2ccccc2F)S(=O)(=O)c2ccccc2)cc1	2898595	VBCVXTFISIWRNU-BUVRLJJBSA-N	441.484	3.180	50	50	IGGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1	4231366	AKGWDHFKIBFCFA-WGOQTCKBSA-N	443.507	3.402	50	50	IGGA	
C/C(=N/NC(=O)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1)c1ccccn1	12342848	XDTQBIRDEBDPMT-IKKSTMCNSA-N	429.436	3.301	50	50	IGGA	
COc1ccc(C(=O)NNC(=O)[C@H]2CCCN2c2ncc(C(F)(F)F)cc2Cl)cc1	2054348556	MRCWJKXISHJTEN-OAHLLOKOSA-N	442.825	3.192	50	50	IGGA	
Cc1cc(=O)oc2cc(NC(=S)NNC(=O)[C@H](C)Oc3ccc4c(c3)CCC4)ccc12	2856901	NBNLTHDOOPKGEN-AWEZNQCLSA-N	437.521	3.375	50	50	IGGA	
CCOc1ccc2nc(CSC(=O)N/N=C(\C)Cn3cnc([N+](=O)[O-])n3)sc2c1	25581652	ZRXPRJWIKOSTEH-VXLYETTFSA-N	435.491	3.214	50	50	IGGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(O)cc2oc(=O)cc(C)c32)cc(OC)c1OC	1226943	VESVHBYDKQSAMD-LJQANCHMSA-N	436.420	3.051	50	50	IGGA	
CCOc1cc(/C=N/NC(=O)[C@H](O)c2ccccc2)ccc1OC(=O)c1ccc(OC)cc1	4326804	CTXMGPZOYIQPSA-VUEBRRCKSA-N	448.475	3.497	50	50	IGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N1c3c(cc(OCC)cc32)C(C)=CC1(C)C	809848	IYSPDPLZYYQFJF-VWLOTQADSA-N	449.507	3.426	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2c(OC)cc(OC)cc2OC)nc2ccccc21	946809	PWSOPGPEIMNDME-WSDLNYQXSA-N	428.514	3.324	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](O)c3ccccc3)cc2)cc1OC	731367	UYEJUKBMVJEAIK-BHSKHCGUSA-N	434.448	3.107	50	50	IGGA	
COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2cccc(O)c2)c1	2869846	QVRSSLLRWTVFGE-BLJRLIBASA-N	445.475	3.331	50	50	IGGA	
O=C(COc1ccc(Cl)cc1Br)N/N=C/c1cc([N+](=O)[O-])ccc1O	13986046	ZSPZNVOAEYUDNW-CNHKJKLMSA-N	428.626	3.245	50	50	IGGA	
Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/NC(=O)[C@@H]1COc2ccccc2O1	22590477	FIVZKHUUBZMDTO-LRULAXNGSA-N	445.523	3.461	50	50	IGGA	
COc1ccc(O)c(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1	4231864	YRRHZUFDLCAYHO-OEAKJJBVSA-N	439.493	3.274	50	50	IGGA	
O=C(CCl)NCC1(c2ccccc2)CCN(C(=O)c2ncnc3ccsc23)CC1	1875386034	HRTQAJJRTKLFNW-UHFFFAOYSA-N	428.945	3.220	50	50	IGGA	
Cc1ccccc1C(=O)NNC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1	1050473	ZMOFGLLUXJOKQX-UHFFFAOYSA-N	444.520	3.191	50	50	IGGA	
O=C(N/N=C\c1cccc(F)c1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1	32573629	DKNJCCDHMMSAMY-GXHLCREISA-N	436.197	3.098	50	50	IGGA	
Cc1cc(I)ccc1NC(=O)CCC(=O)N/N=C/c1ccco1	1960438	ZVZVRIUWFPYEML-VCHYOVAHSA-N	425.226	3.062	50	50	IGGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(C)c2)cc1	2518697	XFFIOCYJLIIFAN-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
O=C(COc1cccc(Cl)c1Cl)NNC(=S)Nc1ccc2c(c1)OCCO2	17095704	XOVSUHXNQWBRQL-UHFFFAOYSA-N	428.297	3.161	50	50	IGGA	
O=C(Nc1ccc(Cc2ccncc2)cc1)[C@H]1[C@H]2C(=O)O[C@@H]3[C@@H](Br)[C@@H]1C[C@@H]32	239159701	MQGLGLLXXGSBAG-VWQYPGANSA-N	427.298	3.182	50	50	IGGA	
CCOc1ccc2nc(NC(=O)[C@@H]3[C@H]4C[C@H]5[C@H](OC(=O)[C@@H]35)[C@H]4Br)sc2c1	239212637	TVVIKOVZTMEYRS-IGYYUICOSA-N	437.315	3.205	50	50	IGGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(F)cc2)sc2c1CC[C@H](C)C2	2520304	CNYMIPHUAVUQQA-LITAXMHPSA-N	431.489	3.278	50	50	IGGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	2521825	PYYOTKCXHZSGQL-AFUMVMLFSA-N	435.411	3.142	50	50	IGGA	
C[C@H](Oc1cccc(C(F)(F)F)c1)C(=O)NNC(=S)Nc1ccc2c(c1)OCO2	1120528	OLRRLKCQTMZAAE-JTQLQIEISA-N	427.404	3.219	50	50	IGGA	
CCOc1cc2c3c(c1)[C@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2cc(C)oc(=O)c21	809849	MURUPEHATIFAKG-VWLOTQADSA-N	445.475	3.261	50	50	IGGA	
C#CCOc1ccc(Br)cc1[C@H]1C(C#N)=C(N)Oc2cc3c(cc21)OCO3	2838614	PSEFNGGISJQWGN-LJQANCHMSA-N	425.238	3.408	50	50	IGGA	
CCc1c(C)sc(NC(=S)NNC(=O)COc2ccc(C)cc2C)c1C(=O)OC	17099654	VPPXTENGGFEDBI-UHFFFAOYSA-N	435.571	3.419	50	50	IGGA	
CCOc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2CC)c1O	2324645	QUTVMTATVOVWMI-LPYMAVHISA-N	425.514	3.312	50	50	IGGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2OC)sc2c1CC[C@@H](C)C2	4261253	PMGWKYDSEXJBTO-GHONEHJGSA-N	443.525	3.147	50	50	IGGA	
O=C(NCc1ccccc1)C(CBr)(CBr)CBr	261506773	AUVBZUYHCZFHAG-UHFFFAOYSA-N	427.962	3.474	50	50	IGGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc2c1=O	799249	PDXNMBFTRRMHKC-SSDVNMTOSA-N	437.481	3.123	50	50	IGGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)cc2)c1	4283366	ZKJBSQUQBZYZBB-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
CCOC(=O)COc1ccc2ccccc2c1/C=N/NC(=O)COc1ccccc1OC	1194170	OMUVASJGYRFWCY-AFUMVMLFSA-N	436.464	3.319	50	50	IGGA	
C#CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1sc2ccccc2c1Cl	4210788	WORMIQFQTVNDCX-WYMPLXKRSA-N	425.897	3.447	50	50	IGGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc(Br)c1O	1228343	DGGASWZYVCAPMM-OAHLLOKOSA-N	441.237	3.488	50	50	IGGA	
Cc1ccc(COc2ccc(/C=N/NC(=O)CNS(=O)(=O)c3ccccc3)cc2)cc1	2553659	PHIVKUZQJRHWMR-BUVRLJJBSA-N	437.521	3.003	50	50	IGGA	
Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/NC(=O)[C@H]1COc2ccccc2O1	22590484	FIVZKHUUBZMDTO-VUEBRRCKSA-N	445.523	3.461	50	50	IGGA	
O=C(N/N=C/c1cccc(Br)c1)C(=O)Nc1nnc(-c2ccccc2)s1	95851136	AVUSDBQTIOYHIB-VXLYETTFSA-N	430.287	3.056	50	50	IGGA	
C[C@@H](C1CC1)N(Cc1nnnn1-c1ccccc1Br)NC(=O)OC(C)(C)C	225579223	JLXONRWDEOFGMV-LBPRGKRZSA-N	437.342	3.465	50	50	IGGA	
C[C@]12C(c3ccccc3)=C(c3ccccc3)[C@](C)([C@H]3C(=O)OC(=O)[C@H]31)[C@@H]1C(=O)OC(=O)[C@@H]12	254901650	JMLLDYSTHXMVHV-PSDUZJMOSA-N	428.440	3.269	50	50	IGGA	
Cc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2C)cc1	2543004	TWLPPQVSLMGWTC-JFLMPSFJSA-N	429.476	3.403	50	50	IGGA	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2c(Cl)cccc2Cl)S(C)(=O)=O)cc1	2906982	FEIRGKDLUIBJAR-KIHMUJGBSA-N	444.340	3.307	50	50	IGGA	
CCc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@@H](C)C[C@@H]2C(F)(F)F	2793996	LDUGKJFLBKJZDQ-IINYFYTJSA-N	426.468	3.384	50	50	IGGA	
COc1ccc(N(CC(=O)N/N=C/c2ccc(F)cc2)S(=O)(=O)c2ccccc2)cc1	2901779	OATMSQYJBPEUET-BUVRLJJBSA-N	441.484	3.180	50	50	IGGA	
CCOc1ccc(/C(C)=N/NC(=O)CN(c2cc(Cl)ccc2C)S(C)(=O)=O)cc1	14166120	UMNJSIVESNVREH-PXLXIMEGSA-N	437.949	3.354	50	50	IGGA	
C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)[C@H]2CCCC[C@H]2C(=O)O)c1	13321718	CHPBBSAUKUBOON-VYDYXLCZSA-N	439.468	3.081	50	50	IGGA	
Cc1ccc2[nH]c3c(c2c1)C[C@@H](NC(=O)NNc1nc(O)c2cnn(C(C)(C)C)c2n1)CC3	779414131	ZDLYXLZKTBIEOC-ZDUSSCGKSA-N	448.531	3.260	50	50	IGGA	
CC(=O)c1ccc(S(=O)(=O)Oc2ccc3c(c2)OC(N)=C(C#N)[C@H]3c2ccncc2)cc1	1857798521	LNRYDMGGJBQRRO-QFIPXVFZSA-N	447.472	3.270	50	50	IGGA	
CCOc1ccc(-c2noc(CCC(=O)NCCSSCCC(=O)O)n2)cc1	1875388883	ULHOQCHYFZWJQZ-UHFFFAOYSA-N	425.532	3.040	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2ccc(OC)cc2OC)nnc1-c1ccccc1	1254547	OMQHVKBOARHVEO-LPYMAVHISA-N	425.514	3.225	50	50	IGGA	
O=C1Nc2ccc(Br)cc2/C1=N\NC(=O)c1n[nH]c2c1CCc1ccccc1-2	12465373	ILCYDJQOGXDCOX-UHFFFAOYSA-N	436.269	3.024	50	50	IGGA	
CC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	239173626	OIBRILGSPARKCA-LACSLYJWSA-N	441.119	3.172	50	50	IGGA	
O=C(NNC(=S)Nc1ccccc1)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2	17920613	KNLCNKGVSUDNHT-LWYUSKRHSA-N	430.965	3.245	50	50	IGGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)c1	2544065	NYTLTLHLDCWBOU-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@H]2c1cc(OC)c(OC)cc1OC	1429557	RWKNWJNGQDRKKT-QGZVFWFLSA-N	430.482	3.477	50	50	IGGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2O)sc2c1CCCC2	4229694	JTVGKXFOVFMGPY-ZVBGSRNCSA-N	447.314	3.055	50	50	IGGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)cc1	4355110	CPLCGVSMSUEBFM-AFUMVMLFSA-N	435.411	3.142	50	50	IGGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3cccc(C)c3)c2)cc1	4360257	TXRJWORVITUHAJ-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
O=C(Nc1ccc(Cc2ccncc2)cc1)[C@@H]1[C@H]2C[C@H]3[C@H](OC(=O)[C@@H]13)[C@@H]2Br	239159700	MQGLGLLXXGSBAG-UPGMHYFXSA-N	427.298	3.182	50	50	IGGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N(Cc1cccc(Cl)c1)c1ccccc12	12416703	VXDBIBBCCIVALZ-HSZRJFAPSA-N	435.867	3.296	50	50	IGGA	
N#Cc1ccc(NNC(=O)c2ccc(CS(=O)(=O)C(F)F)cc2)c(C(F)(F)F)c1	799753626	KOXUUPLZIAOVOB-UHFFFAOYSA-N	433.358	3.471	50	50	IGGA	
COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(Br)cc1OCC(=O)O	12342303	FBLZYDFCNPVJQI-QPEQYQDCSA-N	431.242	3.467	50	50	IGGA	
O=C1C[C@@H](N(Cc2ccccc2)C(=O)CCl)C(=O)N1c1ccc(Br)cc1	217039882	CXPFEXBRGBSCDB-MRXNPFEDSA-N	435.705	3.349	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3)cc2)cc1OC	2584748	MRGFXNCOHZDWEZ-MFKUBSTISA-N	434.448	3.452	50	50	IGGA	
COc1cc(/C=N/NC(=O)c2cc(Br)cc(Br)c2N)ccc1O	4231477	ZBPOVPGQPLBQOG-FBCYGCLPSA-N	443.095	3.272	50	50	IGGA	
Cc1ccccc1NC(=O)CCC(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1O	38166840	QMFKQFCXALVLKO-KEBDBYFISA-N	449.261	3.240	50	50	IGGA	
CCOc1ccc([C@@H]2C(C#N)=C(C(=C=N)C#N)N[C@](O)(C3CC3)[C@H]2[n+]2ccc(C)cc2)cc1	334157406	XWLLBRMHUZLBJC-AFESJLNVSA-N	440.527	3.184	50	50	IGGA	
CCc1ccccc1NC(=S)NNC(=O)[C@@H](C)Cn1nc(C)c(Br)c1C	2795646	BGILPWRGHYZJCX-NSHDSACASA-N	438.395	3.479	50	50	IGGA	
C/C(=N\NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1)c1ccccc1O	100065327	AGBYLUBLEURXDU-HKOYGPOVSA-N	437.521	3.436	50	50	IGGA	
COC(=O)[C@]1(C)C[C@H](C(=O)OC(C)(C)C)[C@@H](c2ccccc2OC)N1C(=O)CCl	526056066	NUDHCYCKBYBEBO-OXTHUFEASA-N	425.909	3.097	50	50	IGGA	
CC1=CC(=O)/C(=C(/C)NNC(=O)[C@@]2(C)CC[C@@H](c3nc4ccccc4[nH]3)C2(C)C)C(=O)O1	390834909	QJMFWHZKNBDGKT-TWCULYFESA-N	436.512	3.397	50	50	IGGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)c2ccc(Br)s2)cc1	2851085	DNGSRJLGIWGSOU-UHFFFAOYSA-N	428.333	3.319	50	50	IGGA	
COc1cc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)c(Br)cc1O	17097339	MZLUGPIATSQITH-WLRTZDKTSA-N	431.242	3.115	50	50	IGGA	
CC1(C)O[C@@H]2O[C@@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)C(=O)[C@@H]2O1	196041284	LVVPFDIKDGCSOA-BVSLBCMMSA-N	426.585	3.009	50	50	IGGA	
COc1cc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)ccc1OCC(=O)N1CCOCC1	220962721	UUTNBUBJITVQGF-DEDYPNTBSA-N	449.507	3.095	50	50	IGGA	
CCOc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239378260	OMJNSVVPACCGQN-JNWWKETESA-N	443.135	3.368	50	50	IGGA	
CNS(=O)(=O)NC1CCN(Cc2cnc([C@@H](C)O[Si](C)(C)C(C)(C)C)s2)CC1	241170963	KDEHNSBOVBXBQH-CQSZACIVSA-N	448.731	3.244	50	50	IGGA	
C[C@]12CC/C(=N\NC(N)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	257173125	DIPDIMZUFOWZMF-AXSXYHIPSA-N	429.561	3.268	50	50	IGGA	
CCOc1cc(C(=O)NNC(=O)Nc2ccc(OC)cc2OC)cc(OCC)c1OCC	16345410	FAUZJFLDPUJGKN-UHFFFAOYSA-N	447.488	3.366	50	50	IGGA	
O=C(CCCc1nc(O)c2ccccc2n1)NNc1cc([N+](=O)[O-])ccc1Br	241171011	KDNTVSPHTUVXFZ-UHFFFAOYSA-N	446.261	3.472	50	50	IGGA	
COc1ccccc1/C=C/C=N/NC(=O)CN1CCN(Cc2ccccc2Cl)CC1	19893146	WEYIRIOKMYHINH-RQTKGAAPSA-N	426.948	3.282	50	50	IGGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1	17147083	HQQXHRLTOOTESU-IBGZPJMESA-N	426.432	3.373	50	50	IGGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cc1OC	3659596	NUSMGKRGQQJWQY-JFLMPSFJSA-N	447.491	3.163	50	50	IGGA	
Cn1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C(F)(F)C(F)(F)F)nn3-c2ccccc2)n1	2788866	BENOLBGGMARAMX-ZDUSSCGKSA-N	436.344	3.478	50	50	IGGA	
COc1cc([C@@H]2C(C#N)=C(N)N3C(=O)c4ccccc4SC3=C2C#N)cc(OC)c1OC	9695501	ZFYJZYRYPDUBID-LJQANCHMSA-N	446.488	3.487	50	50	IGGA	
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1Cn1nc(C)c([N+](=O)[O-])c1C	995790	KPONDAPYINWJSL-FQEVSTJZSA-N	449.467	3.280	50	50	IGGA	
COc1ccc(NC(=S)NNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)cc1OC	2855404	LKSWVLGTITXSBS-UHFFFAOYSA-N	430.530	3.057	50	50	IGGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1	4209826	QHLSCBQRJVLNFK-VULFUBBASA-N	435.867	3.439	50	50	IGGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccc4)c(=O)c32)cc1OC	1472156	MLBCAEVSHGLPOP-JOCHJYFZSA-N	429.476	3.440	50	50	IGGA	
COc1cccc(NC(=O)CSC2=C(C#N)[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)N2)c1	2836675	XDOJVIYJRDSBMA-KRWDZBQOSA-N	438.465	3.314	50	50	IGGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@H]1c1ccccc1OC(=O)N1CCOCC1	8659786	UXDITFIYMKPVJS-KRWDZBQOSA-N	449.492	3.187	50	50	IGGA	
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccccc2F)C(C#N)=C(N)O1	22780161	ZSTYYCLRWSDPGD-JOCHJYFZSA-N	436.462	3.395	50	50	IGGA	
Cc1ccc(C)c(OCC(=O)N/N=C/C=N/NC(=O)COc2c(C)ccc(C)c2C)c1C	2836095	YZJDBCXSFRXDQS-KOZSXFMUSA-N	438.528	3.199	50	50	IGGA	
COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2[C@@H](Br)C[C@H]1O	216214971	XUVQPNHIEAZKNB-BENAYJGTSA-N	433.346	3.021	50	50	IGGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)c(OC)c1OC	43761058	JAZIADKZKHPLTB-ZVBGSRNCSA-N	426.256	3.108	50	50	IGGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)cc1	2532040	ILKAUPZMOZUPJN-MZJWZYIUSA-N	433.439	3.233	50	50	IGGA	
CC/C(=N\NC(=O)c1ccnc(NCCCN2CCOCC2)c1)c1ccc(Cl)cc1O	253387874	FXXCNYVQIONABS-LGUFXXKBSA-N	445.951	3.119	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](O)c3ccccc3)cc2)cc1OC	731371	UYEJUKBMVJEAIK-IBUSPFOHSA-N	434.448	3.107	50	50	IGGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(F)cc3)cc2)c1	2542967	HGEJSBXZKFWHHA-MZJWZYIUSA-N	433.439	3.233	50	50	IGGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2)c(OC)c1	2518693	HXZPKVXTQGARHB-MFKUBSTISA-N	447.447	3.012	50	50	IGGA	
COc1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)c(OC)c1OC	695296	IBCYZCTVHZYPQQ-FSJBWODESA-N	428.876	3.375	50	50	IGGA	
CCOc1cc(C(=O)NNC(=O)Nc2ccccc2C(=O)OC)cc(OCC)c1OCC	16345749	BHZPJTGJUPDYPX-UHFFFAOYSA-N	445.472	3.136	50	50	IGGA	
CCOC(=O)COc1ccccc1/C=N/NC(=O)COc1ccc(Cl)cc1Cl	822508	VSQVGICGUQHMSW-LSHDLFTRSA-N	425.268	3.464	50	50	IGGA	
CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1	25540154	KRDCADMSFXAXFK-PCLIKHOPSA-N	436.512	3.237	50	50	IGGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccccc1C(F)(F)F	4347152	RNRLTGRKAKBFTG-NUGSKGIGSA-N	428.208	3.348	50	50	IGGA	
Cc1ccc2sc(C(=O)N3CCC[C@H](n4cc(CNC(=O)CCl)nn4)C3)cc2c1	1875386145	JZQOBKRRKCRITR-INIZCTEOSA-N	431.949	3.134	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2cc(OC)ccc2OC)nnc1-c1ccccc1	2347065	XILHRZQNLJUYNN-LPYMAVHISA-N	425.514	3.225	50	50	IGGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)c(O)c1	5352201	JZIWHXVPOAFYHH-ZVHZXABRSA-N	437.500	3.410	50	50	IGGA	
C=CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OCC)=C1c1ccccc1	1062944	RLEQMKXWWJYUHI-RUZDIDTESA-N	427.460	3.013	50	50	IGGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(F)cc2)sc2c1CC[C@@H](C)C2	4261044	CNYMIPHUAVUQQA-MIDUAYCOSA-N	431.489	3.278	50	50	IGGA	
CCN(CC)C(=O)COc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC	2853776	BFNKKBDTSNJJKJ-CPNJWEJPSA-N	428.510	3.281	50	50	IGGA	
O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cccc(Br)c1	20065512	LGAVOEDNQYPWFS-YDZHTSKRSA-N	449.780	3.370	50	50	IGGA	
Cc1cc(S(=O)(=O)Nc2cccc(NC(=O)NN(C)C)c2)ccc1Br	225528888	JMZBBIFKKLNMIJ-UHFFFAOYSA-N	427.324	3.156	50	50	IGGA	
COc1ccc([C@@H]2CN(C(=O)Cn3c(C)cc4ccccc43)C[C@H]2NC(=O)CCl)cc1	1875383193	KFROHTXUYJJOOR-LEWJYISDSA-N	439.943	3.308	50	50	IGGA	
COC(=O)[C@]1(C)C[C@@H](C(=O)OC(C)(C)C)[C@H](c2ccccc2OC)N1C(=O)CCl	526056064	NUDHCYCKBYBEBO-FNXXIHLHSA-N	425.909	3.097	50	50	IGGA	
Cc1cc(I)ccc1NC(=O)CCC(=O)N/N=C/c1ccccc1	2894773	WXRTWGKKGKLCRW-UDWIEESQSA-N	435.265	3.469	50	50	IGGA	
COc1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1OC	4231957	IRRSGPIVCQIMOV-HZHRSRAPSA-N	439.493	3.269	50	50	IGGA	
C[C@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)NNC(=S)NC[C@H]1CCCO1	12380725	JUQDNUJHOYINOJ-LAUBAEHRSA-N	441.597	3.454	50	50	IGGA	
C/C(=N\NC(=O)c1nn(C)cc1Br)c1cccc(NC(=O)C2CCCC2)c1	8453862	OQVGJBBRICZVER-WSDLNYQXSA-N	432.322	3.465	50	50	IGGA	
COc1ccccc1/C=C/C(=O)NCC(=O)N/N=C(\C)c1cccc(Br)c1	12343124	KOYVURBPBNAILO-FJSJCOPRSA-N	430.302	3.128	50	50	IGGA	
CCOc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	847910	PAKFMGGUWQVVEJ-ZMOGYAJESA-N	434.408	3.372	50	50	IGGA	
CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)NN)cc2)sc2c1CC[C@H](C)C2	958548	VFBLNBGAQLZWLG-QWHCGFSZSA-N	445.541	3.059	50	50	IGGA	
CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cc(Br)ccc3F)[C@H]2C1	989028	HUJROCXBMFXEHB-WMZOPIPTSA-N	426.293	3.333	50	50	IGGA	
O=C(CCl)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)Cc2ccc3ncsc3c2)C1	1875382983	ANHYDCYJELSNAQ-LMTLIKQPSA-N	427.957	3.410	50	50	IGGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccco3)cc2)cc1	4296325	VONHDOVQGAWGST-CVKSISIWSA-N	449.463	3.168	50	50	IGGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2O)cc1	2520171	PBWDFKGFRYWZNC-MFKUBSTISA-N	446.463	3.132	50	50	IGGA	
CCOC(=O)N1CCC2(CC1)C(C#N)=C(N)Oc1c2c(C)nn1-c1cccc(Cl)c1	4196426	LPTMZIPOOYNEGW-UHFFFAOYSA-N	427.892	3.411	50	50	IGGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc5c(c4)OCO5)c32)cc(Cl)c1O	718478	XZWGVQTUINJISY-MRXNPFEDSA-N	438.827	3.391	50	50	IGGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c1	2520307	CAXJLFVWCOVEBT-MFKUBSTISA-N	430.464	3.345	50	50	IGGA	
CC(C)CNS(=O)(=O)c1cc(C(=O)NN[C@H](C)C(F)(F)F)c(Cl)cc1Cl	1470338305	IPTGTSBZUOVTDE-MRVPVSSYSA-N	436.283	3.113	50	50	IGGA	
C[C@@H](Oc1ccc(F)cc1Cl)C(=O)NNC(=S)Nc1ccc2c(c1)OCCO2	17094622	SZPODJFVLIAZEF-SNVBAGLBSA-N	425.869	3.035	50	50	IGGA	
C[C@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)NNC(=S)NC[C@@H]1CCCO1	12380723	JUQDNUJHOYINOJ-UWJYYQICSA-N	441.597	3.454	50	50	IGGA	
C/C(=N/NC(=O)c1ccc(Br)o1)c1ccc(NC(=O)c2ccnn2C)cc1	17096745	IBDUBYIWYKSUFU-JJFYIABZSA-N	430.262	3.182	50	50	IGGA	
CCOc1cc(Br)cc(/C=N/NC(=O)c2cncc(Br)c2)c1O	1234880	ASIOKSRVAGWAFK-FBCYGCLPSA-N	443.095	3.475	50	50	IGGA	
COc1cccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccc4)c(=O)c32)c1OC	1472145	CJSFERYLZHHFNE-NRFANRHFSA-N	429.476	3.440	50	50	IGGA	
Cc1cc([N+](=O)[O-])cc2c1N(C)C(=O)/C2=N\NC(=O)COc1ccc(Cl)cc1Cl	13476795	BJRTWMWTTZVRLY-JWGURIENSA-N	437.239	3.086	50	50	IGGA	
CCC(CC)n1nc(C(=O)N2CCC([C@H]3OCCC[C@H]3NC(=O)CCl)CC2)cc1C	1875385980	GLKXNCFBJZUUAY-WIYYLYMNSA-N	439.000	3.307	50	50	IGGA	
O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1ccc(Br)cc1	20057977	DIJOTPAAFRSWBD-YDZHTSKRSA-N	449.780	3.370	50	50	IGGA	
O=C(N/N=C/c1ccccc1Br)C(=O)Nc1ccc(Br)cc1	2597720	AXDODBUDVOTEFE-GIJQJNRQSA-N	425.080	3.300	50	50	IGGA	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@@]2(O)C(=O)CBr	257347247	BLFXEDOPIAAGFB-VIBWQBJDSA-N	427.379	3.264	50	50	IGGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)c1	4259911	PYHAVOBHNDCGIU-JFLMPSFJSA-N	429.476	3.403	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1	2318170	TZRDXHLMLXPLKW-CIAFOILYSA-N	440.485	3.124	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3OC)cc2)cc1	4259224	VLKFSKCRZYKDMY-MFKUBSTISA-N	434.448	3.452	50	50	IGGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1	43761078	ZPVXRKXXNLNLLE-ZVBGSRNCSA-N	426.256	3.108	50	50	IGGA	
CC(=O)c1ccc(N2CCN(C(=O)NNC(=O)c3ccc4ccccc4c3)CC2)c(F)c1	918014256	VOLMJVXTBPTFLR-UHFFFAOYSA-N	434.471	3.358	50	50	IGGA	
CCn1nc(C(=O)NNC(=O)N[C@@H]2C[C@H]2c2cccc3ccccc23)c2ccccc2c1=O	797577004	OGSZAXFFCBACHP-LEWJYISDSA-N	441.491	3.070	50	50	IGGA	
N#CC1=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)NC(=O)C[C@@H]1c1ccccc1F	12276888	MASKKUSNHWSDNX-OAHLLOKOSA-N	426.429	3.444	50	50	IGGA	
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2F)C(C#N)=C(N)O1	22780154	ZSTYYCLRWSDPGD-QFIPXVFZSA-N	436.462	3.395	50	50	IGGA	
CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2ccco2)C(C#N)=C(SCC(N)=O)N1	876068	KWPPSYQJHFOUCU-GOSISDBHSA-N	428.901	3.486	50	50	IGGA	
CCCc1n[nH]c2c1[C@H](c1ccc(OC)c(Cn3nnc4ccccc43)c1)C(C#N)=C(N)O2	4014676	ZIWIFQWCVNJBCS-OAQYLSRUSA-N	441.495	3.382	50	50	IGGA	
O=C(O)COc1ccc(/C=N/NC(=O)COc2ccc(OCc3ccccc3)cc2)cc1	4282933	JZUWHLZBVPDAAZ-AFUMVMLFSA-N	434.448	3.258	50	50	IGGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc1	2532009	LJBNSTRZLLOCKV-JFLMPSFJSA-N	445.475	3.103	50	50	IGGA	
O=C(N/N=C/c1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4230327	WXYBNFMONNROBZ-ZVHZXABRSA-N	426.904	3.491	50	50	IGGA	
CN(C)N1C(N)=C(C#N)[C@H](c2ccc3c(c2)OCO3)C2=C1C[C@@H](c1ccccc1)CC2=O	1440728	BILWNWRGBKQPNH-HXOBKFHXSA-N	428.492	3.386	50	50	IGGA	
CS(=O)(=O)N(CC(=O)N/N=C/c1cccs1)c1ccc(Oc2ccccc2)cc1	2907029	BWNZHJHJQMPLKE-KGENOOAVSA-N	429.523	3.457	50	50	IGGA	
O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C/c1c[nH]nc1-c1ccccc1	8837718	PMSPLGJWWOCHKV-LQKURTRISA-N	437.503	3.475	50	50	IGGA	
CCOc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239378262	OMJNSVVPACCGQN-LACSLYJWSA-N	443.135	3.368	50	50	IGGA	
COC(=O)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)cc1	5297163	VNPGSVLHUVUYAN-SRZZPIQSSA-N	427.258	3.390	50	50	IGGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@]12C(=O)N(Cc1cccc(Cl)c1)c1ccccc12	12416705	VXDBIBBCCIVALZ-QHCPKHFHSA-N	435.867	3.296	50	50	IGGA	
Cc1ccc2c(c1Br)[C@@]1(C(=O)N2)C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	823029	ICIYYQMWOLCAFZ-FQEVSTJZSA-N	428.286	3.315	50	50	IGGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cccs2)cc1	2520413	TUUCNFLLABIMOS-OEAKJJBVSA-N	436.493	3.488	50	50	IGGA	
COC(=O)c1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)cc1	4231858	YNQCUMIVMSDKEK-HZHRSRAPSA-N	437.477	3.038	50	50	IGGA	
O=C(NNc1nc2ccccn2n1)Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1	792328408	XYGDEUQCLAOJDC-UHFFFAOYSA-N	425.456	3.185	50	50	IGGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1	4230056	KIRJIFQZVSBGBB-FSJBWODESA-N	432.864	3.307	50	50	IGGA	
C=CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OCC)=C1c1ccccc1	1062943	RLEQMKXWWJYUHI-VWLOTQADSA-N	427.460	3.013	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(OC)cc1	2329193	HDZIACYQPVAWFQ-CIAFOILYSA-N	440.485	3.124	50	50	IGGA	
O=C(CCn1c2ccccc2c2ccccc21)N/N=C1/C(=O)Nc2c(C(=O)O)cccc21	19770757	WMGOCQXFDOXJJV-UHFFFAOYSA-N	426.432	3.355	50	50	IGGA	
CCc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@H](C)C[C@H]2C(F)(F)F	2793997	LDUGKJFLBKJZDQ-YGRLFVJLSA-N	426.468	3.384	50	50	IGGA	
O=C(Oc1ccc(/C=N/NC(=O)c2cnccn2)cc1)c1cccc(Br)c1	25584127	WPKOCRAMGWSQHR-FOKLQQMPSA-N	425.242	3.222	50	50	IGGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccc4)c(=O)c32)cc1OC	1472155	MLBCAEVSHGLPOP-QFIPXVFZSA-N	429.476	3.440	50	50	IGGA	
C/C(=N\NC(=O)c1cc(O)ccc1O)c1cccc(NC(=O)[C@@H]2CCCC[C@@H]2C(=O)O)c1	13321712	CHPBBSAUKUBOON-BQPYXOOQSA-N	439.468	3.081	50	50	IGGA	
COc1cc(/C=C(/C#N)C(=O)NC[C@H]2CCCO2)ccc1OCc1ccc(C(=O)O)cc1	15836528	ODJFTKRGQOEJAX-DEWISIQVSA-N	436.464	3.175	50	50	IGGA	
CC(C)Sc1nnc(N2C(N)=C(C#N)[C@@H](c3cnn(C)c3)C3=C2CCCC3=O)s1	12401701	DFLHWBFPSQPSBK-OAHLLOKOSA-N	427.559	3.077	50	50	IGGA	
O=C(/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1	205972223	DEVSOMFAQLZNKR-DAFODLJHSA-N	443.311	3.387	50	50	IGGA	in-vitro
C[C@@H](c1ccccc1)N1C[C@@H](C(=O)NNC(=O)CSc2ccccc2Cl)CC1=O	2325819932	VGAQDSMZCHQVPB-HOCLYGCPSA-N	431.945	3.189	50	50	IGGA	
COc1cc([C@H]2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)cc(OC)c1OC	674966	AELXOTJXXJVSNY-NRFANRHFSA-N	432.480	3.412	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(C)c3)cc2)cc1	4229925	WUXRFZCIXUVQKX-JFLMPSFJSA-N	445.475	3.103	50	50	IGGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc1OC	2542670	RSVSOJOMKOMSOD-JFLMPSFJSA-N	447.491	3.163	50	50	IGGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccc2c(c1)OCCO2	4210014	YGVQGVQLLKPLTD-AUEPDCJTSA-N	429.885	3.206	50	50	IGGA	
CCOc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1OC	20083105	KGZIMMSCXSMJAJ-MFKUBSTISA-N	444.963	3.015	50	50	IGGA	
Cc1ccc(NC(=O)CC/C(CC(=O)C(C)(C)C)=N/NC(=O)C[n+]2ccccc2)cc1C	5889352	REIAFWVYNIGPBU-MEFGMAGPSA-O	437.564	3.487	50	50	IGGA	
CC(C)COC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@H]3Br)cc1	239274996	BBAYYKSSPATUCP-KPLDXPABSA-N	436.302	3.009	50	50	IGGA	
C[C@@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)NNC(=S)NC[C@H]1CCCO1	12380726	JUQDNUJHOYINOJ-DYESRHJHSA-N	441.597	3.454	50	50	IGGA	
Cc1ccccc1C(=O)NNC(=O)COc1ccc(Br)cc1Br	939544	PXTXQOKISRVWTC-UHFFFAOYSA-N	442.107	3.360	50	50	IGGA	
O=C(CCn1nc(C(F)(F)F)c(Cl)c1C1CC1)N/N=C1/C(=O)Nc2ccccc21	8782604	NYEFXLNQAJEPPZ-UHFFFAOYSA-N	425.798	3.295	50	50	IGGA	
CC(C)COC(=O)c1ccc(NC(=O)[C@@H]2[C@H]3C[C@H]4[C@H](OC(=O)[C@@H]24)[C@@H]3Br)cc1	239274997	BBAYYKSSPATUCP-KWRZAIAESA-N	436.302	3.009	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc4c(c3)OCO4)cc2)cc1OC	2584770	OLITWJWWJFRDIK-DHRITJCHSA-N	448.431	3.416	50	50	IGGA	
C[C@@H](Oc1ccc(C(C)(C)c2ccccc2)cc1)C(=O)NNC(=S)NC[C@@H]1CCCO1	12380724	JUQDNUJHOYINOJ-UTKZUKDTSA-N	441.597	3.454	50	50	IGGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1cc2ccccc2[nH]c1=O	4229180	VARMRZLYWUDNLM-YSURURNPSA-N	438.896	3.276	50	50	IGGA	
CCc1cc(O)nc(NNC(=O)c2cccc(NC(=O)c3cc(O)nc4ccccc34)c2)n1	1875351359	SWHJQIUXOPEZSG-UHFFFAOYSA-N	444.451	3.008	50	50	IGGA	
CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)NNC(=O)COc1cc(C)c(Cl)c(C)c1	229926563	CWVJEZJFMPIVDL-VVWQDTPRSA-N	434.920	3.176	50	50	IGGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccccc3)c2[C@H]1c1cccc(OC(=O)N2CCOCC2)c1	13153990	FGIQFXXKBBVSKW-IBGZPJMESA-N	443.463	3.126	50	50	IGGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccccc2)cc1	2520350	RDHJIZHOLJFNCA-PCLIKHOPSA-N	430.464	3.426	50	50	IGGA	
O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)C(=O)Nc1ccc(Br)cc1	2597738	ZXVBFWMFXFZAMY-ODCIPOBUSA-N	448.660	3.298	50	50	IGGA	
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)C(=O)Nc2ccccc2C)cc1	43761092	RNVGBYXLAYRSLA-CVKSISIWSA-N	445.475	3.449	50	50	IGGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(CSc2nnc(N)s2)c(C)s1	12372408	VVGNCWLEQMKPMM-CYBMUJFWSA-N	435.556	3.037	50	50	IGGA	
CCN(CC)c1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3Cl)CC2)cc1	96236638	YRVAOIUUBIANOC-YZSQISJMSA-N	442.007	3.454	50	50	IGGA	
C[Si](C)(COC(=O)c1ccc(N)cc1)O[Si](C)(C)COC(=O)c1ccc(N)cc1	195798097	FHQPZAXVDASHHQ-UHFFFAOYSA-N	432.625	3.370	50	50	IGGA	
COc1ccc(N(CC(=O)N/N=C/c2ccco2)S(=O)(=O)c2ccccc2)cc1Cl	1858145	DUUXBTYLBXUAFR-LPYMAVHISA-N	447.900	3.287	50	50	IGGA	
O=C(CSc1nnc(SCc2ccccc2)s1)N/N=C/c1ccc(O)c(O)c1	1798474	XSRZTPWJCOPUHZ-DJKKODMXSA-N	432.552	3.484	50	50	IGGA	
COC(=O)[C@H]1[C@H](O)C[C@H](Br)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@@H]21	43759908	XUVQPNHIEAZKNB-KKVDJJNBSA-N	433.346	3.021	50	50	IGGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1ccn(Cc2ccc([N+](=O)[O-])cc2)n1	1086787	KZHDQDSNJYNTFO-KEBDBYFISA-N	444.245	3.072	50	50	IGGA	
COc1ccc(CC(=O)NNC(=O)COc2ccc(C(C)C)cc2Br)cc1	12289776	CKZBRKLKEBZYPL-UHFFFAOYSA-N	435.318	3.350	50	50	IGGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)cc1	13923141	HRAIYPXEBXCFDD-MFKUBSTISA-N	447.447	3.012	50	50	IGGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2nonc2N)c(OCc2ccc(Cl)cc2)c1	1195485	GKHKDQJBTPRLDE-WYMPLXKRSA-N	442.907	3.494	50	50	IGGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c1	2520137	BBAZLAFLRZURFU-ZVHZXABRSA-N	445.435	3.244	50	50	IGGA	
CCOc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@@H](C)C[C@@H]2C(F)(F)F	2794118	NMSDFCQYRAPADX-IINYFYTJSA-N	442.467	3.221	50	50	IGGA	
CCOc1ccc(OCc2ccc(C(=O)NNC(=S)NCCCN(CC)CC)o2)cc1	20613899	GVNKVKNGMFZCAY-UHFFFAOYSA-N	448.589	3.098	50	50	IGGA	
Nc1c(Br)cc(Br)cc1C(=O)N/N=C/c1cccc([N+](=O)[O-])c1	4231483	QBZSFOCFDCZGMV-CNHKJKLMSA-N	442.067	3.466	50	50	IGGA	
COc1ccc([C@@H]2CC(=O)NC(SCC(=O)NCc3ccccc3)=C2C#N)cc1OC	9109369	IOMNKWWAKBPGMR-KRWDZBQOSA-N	437.521	3.092	50	50	IGGA	
CCC(CC)n1nc(C(=O)N2CCC([C@H]3OCCC[C@@H]3NC(=O)CCl)CC2)cc1C	1875385977	GLKXNCFBJZUUAY-GHTZIAJQSA-N	439.000	3.307	50	50	IGGA	
O=C(N/N=C/c1c(SCc2ccccc2)nc2ccccn2c1=O)c1ccccc1O	3093430	IUEIVQOMRISDIP-ZVHZXABRSA-N	430.489	3.456	50	50	IGGA	
Cc1ccc2c(c1)[C@@]1(C(=O)N2)C(C#N)=C(N)N(c2ccc(F)c(Cl)c2)C2=C1C(=O)OC2	12462567	GMYSOTUIPOOGMC-JOCHJYFZSA-N	436.830	3.002	50	50	IGGA	biogenic
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@]2(C)[C@H]1CC[C@]2(O)C(=O)CBr	257355584	BLFXEDOPIAAGFB-XOLBNGJFSA-N	427.379	3.264	50	50	IGGA	
Cc1ccc2[nH]c3c(c2c1)C[C@H](NC(=O)NNc1nc(O)c2cnn(C(C)(C)C)c2n1)CC3	779414128	ZDLYXLZKTBIEOC-CYBMUJFWSA-N	448.531	3.260	50	50	IGGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc1OC	25781938	PIDVNUJXZLJRFP-MFKUBSTISA-N	446.463	3.045	50	50	IGGA	
COc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(C(=O)O)cc3)cc2OC)c1	2325809686	XNXAYLSKPYGGQA-AFUMVMLFSA-N	448.431	3.385	50	50	IGGA	
N#CC1=C(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)NC(=O)C[C@@H]1c1ccc(F)cc1	12276780	VPYGWOIYSBSQML-MRXNPFEDSA-N	426.429	3.444	50	50	IGGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(O)cc2)cc1	25781894	DUEOXJORJDTWSP-MFKUBSTISA-N	446.463	3.132	50	50	IGGA	
CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccc(O)c(OC)c2)C(C#N)=C(N)O3)cc1OC	1001486	DPLAIOFWHAKRBW-LJQANCHMSA-N	434.452	3.416	50	50	IGGA	
CC(=O)O[C@@]12[C@H]3[C@@H]4C[C@H]5[C@H]([C@H]4[C@H]1Br)[C@H]2C(Br)(Br)[C@H]53	245227936	ZEDFRXCPHNEQQN-NMYSYPRZSA-N	440.957	3.309	50	50	IGGA	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3cccc(C)c3)c3ccccc32)cc1	725665	KELIFPJLFQWEII-VYIQYICTSA-N	426.476	3.423	50	50	IGGA	
C#CCOc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)Oc2cc3c(cc21)OCO3	2838613	PSEFNGGISJQWGN-IBGZPJMESA-N	425.238	3.408	50	50	IGGA	
COc1ccc(/C=N/NC(=O)CNC(=O)Nc2cccc(Cl)c2Cl)cc1OC	2141429	CIAZIUISWKLRLQ-LSFURLLWSA-N	425.272	3.282	50	50	IGGA	
COC(=O)c1ccc(/C=N/NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1	4210688	LIEPZJLSKSQQNX-AUEPDCJTSA-N	429.885	3.221	50	50	IGGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)/C(=C/c1cccs1)NC(=O)c1ccccc1	13476218	ZYMGFQRMJLJGKJ-MYECPZRPSA-N	436.449	3.283	50	50	IGGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1	4259078	HZBYXCRIPSAYRR-OEAKJJBVSA-N	437.477	3.455	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc4c(c3)OCO4)cc2OC)cc1	4282203	FJKWHEPXOGEKGM-DHRITJCHSA-N	448.431	3.416	50	50	IGGA	
CC(C)=C1[C@H]2CC[C@H]1[C@@H](C(=O)O)[C@H]2C(=O)NNC(=O)[C@@H](C)Oc1ccc(Cl)cc1C	239338937	LLEWHGWDWMPHCX-SLGFYFCGSA-N	434.920	3.256	50	50	IGGA	
CC1=CC(C)(C)N2C(=O)[C@]3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3c(C)c(C)cc1c32	2401015	KPPUGYMBVURPPD-RUZDIDTESA-N	429.476	3.480	50	50	IGGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(C)c2)ccc1OC(=O)c1ccccc1	4261323	ZQLPTMVSYVVHFY-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
O=C1C[C@H](N(Cc2ccccc2)C(=O)CCl)C(=O)N1c1ccc(Br)cc1	217039913	CXPFEXBRGBSCDB-INIZCTEOSA-N	435.705	3.349	50	50	IGGA	
CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cc(Br)ccc3F)[C@@H]2C1	19947468	HUJROCXBMFXEHB-SJLPKXTDSA-N	426.293	3.333	50	50	IGGA	
N#Cc1cc(Br)ccc1OCC(=O)N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1	32666327	OXLRSJXUBAYSAJ-ZBKNUEDVSA-N	437.637	3.411	50	50	IGGA	
Cc1cc(I)ccc1NCC(=O)N/N=C/c1ccc([N+](=O)[O-])s1	1066616	KAPHAYUAXLGJFA-REZTVBANSA-N	444.254	3.132	50	50	IGGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)CCC(=O)Nc2ccccc2Cl)cc1	16345774	XPAPEQNWWLPCLC-UHFFFAOYSA-N	448.932	3.253	50	50	IGGA	
COC(=O)c1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4cc(OC)ccc4OC)c32)cc1	806401	SMXAQKKHCHUFSD-GOSISDBHSA-N	432.436	3.099	50	50	IGGA	
COc1cccc(/C=N/NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)c1	2901057	ZAOUPEUESGBOTE-LFVJCYFKSA-N	437.521	3.349	50	50	IGGA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N\NC(=O)c1cccc(O)c1	1234277	KUTRPJZHPMMCFB-UHFFFAOYSA-N	439.063	3.003	50	50	IGGA	
COC(=O)c1cc(NC(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc(C(=O)OC)c1	2143121	XKNDRJROLQSLOC-UHFFFAOYSA-N	440.239	3.033	50	50	IGGA	
COC(=O)[C@]1(C)C[C@@H](C(=O)OC(C)(C)C)[C@@H](c2ccccc2OC)N1C(=O)CCl	526056067	NUDHCYCKBYBEBO-ZVGUJKQYSA-N	425.909	3.097	50	50	IGGA	
O=C(N/N=C\c1ccc(F)cc1)c1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1	30860434	MFCFUHWTDAHELI-GXHLCREISA-N	436.197	3.098	50	50	IGGA	
CC(C)CC(=O)NC(=S)NNC(=O)COc1ccc2ccccc2c1Br	2866279	POZRJVVCBIITGV-UHFFFAOYSA-N	438.347	3.049	50	50	IGGA	
CCc1ccccc1NC(=S)NNC(=O)[C@H](C)Cn1nc(C)c(Br)c1C	2795647	BGILPWRGHYZJCX-LLVKDONJSA-N	438.395	3.479	50	50	IGGA	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@H](c2cc(OC)ccc2OC)N1C(=O)CCl	198834527	WLQFAWDVJKVVNC-AVRDEDQJSA-N	442.899	3.440	50	50	IGGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)cc1	4283039	HMXADTXKRFUSJF-ZVHZXABRSA-N	449.419	3.352	50	50	IGGA	
C[C@@H](Sc1nc2ccccc2c(=O)[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O	2546615	FPQGWPZNLIHPDQ-KTMXNEEYSA-N	447.314	3.022	50	50	IGGA	
CCOc1cc(/C=C(\C#N)C(=O)NC2CCCCC2)ccc1OCCN1CCOCC1	17095501	IIQNJEBMLCFFKZ-CAPFRKAQSA-N	427.545	3.152	50	50	IGGA	
Cn1c(SCC(=O)NN=Cc2ccc([N+](=O)[O-])s2)nnc1-c1ccc(Cl)cc1	252678927	HSXDVXSIMYPYTJ-UHFFFAOYSA-N	436.906	3.348	50	50	IGGA	
C[C@H](Oc1ccc(F)cc1Cl)C(=O)NNC(=S)Nc1ccc2c(c1)OCCO2	17094623	SZPODJFVLIAZEF-JTQLQIEISA-N	425.869	3.035	50	50	IGGA	
C/C(=N/NC(=O)c1ccc(Br)o1)c1cccc(NC(=O)c2ccnn2C)c1	17096744	MSYXVKDWUIPLOI-JJFYIABZSA-N	430.262	3.182	50	50	IGGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)c1	25504400	ROVZEWXZCOEEKK-MZJWZYIUSA-N	433.439	3.233	50	50	IGGA	
C[C@]12CC/C(=N\NC(N)=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	257173126	DIPDIMZUFOWZMF-BKIZCBSPSA-N	429.561	3.268	50	50	IGGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1N[C@@H]1[C@@H]1O[C@H](O)[C@@H]2[C@H](CO[Si](C)(C)C(C)(C)C)N12	257373263	TVJBDLSJTDKBNQ-NEAIFVNRSA-N	430.738	3.098	50	50	IGGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccccc1Br	4302436	NWIJUJNPHCHKFW-AWQFTUOYSA-N	439.107	3.092	50	50	IGGA	
COC(=O)N1CC=C2[C@@H](C1)[C@H](c1ccc(OC(C)(C)C)cc1)C(C#N)=C(N)C2(C#N)C#N	8397140	VGSBIHNMVSMMPA-UYAOXDASSA-N	431.496	3.356	50	50	IGGA	
Cc1ccsc1/C=N/NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1	17094684	IDTSWIPNAUWWNT-HXJASHHUSA-N	425.963	3.261	50	50	IGGA	
Cc1cc(NC(=O)[C@H]2[C@H]3C(=O)O[C@@H]4[C@@H](Br)[C@@H]2C[C@@H]43)ccc1Br	239073197	GSMGMGRRCJPAEC-IFLCCBJRSA-N	429.108	3.267	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2ccccc2[N+](=O)[O-])nnc1-c1ccc(OC)cc1	2342489	HPAZUCDYKCCTBM-CIAFOILYSA-N	440.485	3.124	50	50	IGGA	
COc1ccc([C@H]2CC(=O)NC(SCC(=O)NCc3ccccc3)=C2C#N)cc1OC	9109370	IOMNKWWAKBPGMR-QGZVFWFLSA-N	437.521	3.092	50	50	IGGA	
CCN(CC)C(=O)CN1C(=O)/C(=N\NC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21	100080764	QZLQRTHIJMKILD-ROMGYVFFSA-N	434.540	3.333	50	50	IGGA	
COc1cccc(C(=O)Nc2cc(Cl)ccc2[C@@H](NCC(=O)NN)c2ccccc2)c1	225510756	FOUPDNOKQXWZAP-QFIPXVFZSA-N	438.915	3.270	50	50	IGGA	
C[C@@H](NC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)c(Br)c1)c1ccccc1	1182400	QLUMFJGPXIRHPD-BPKVKKHESA-N	428.286	3.098	50	50	IGGA	
COc1ccc(C(=O)N/N=C2\C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)cc1	1513718	PDPXQOZOSWYTHS-VYIQYICTSA-N	442.475	3.123	50	50	IGGA	
CCOc1cc(/C=N/NC(=O)[C@@H](O)c2ccccc2)ccc1OC(=O)c1ccc(OC)cc1	4326806	CTXMGPZOYIQPSA-LRULAXNGSA-N	448.475	3.497	50	50	IGGA	
CCOc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@@H](C)C[C@H]2C(F)(F)F	2794117	NMSDFCQYRAPADX-HZMBPMFUSA-N	442.467	3.221	50	50	IGGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	4260236	PGTWHGXWWKAAIN-ZMOGYAJESA-N	437.383	3.482	50	50	IGGA	
C=CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3ccccc32)C(C(=O)OCc2ccccc2)=C1C	1079320	QJVPESIWYFDVIV-RUZDIDTESA-N	427.460	3.056	50	50	IGGA	
O=C(CCl)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)c2nc(C3CC3)ncc2Cl)C1	1875383505	WWLGYJWUZLOBJQ-GGYDESQDSA-N	433.339	3.193	50	50	IGGA	
Cc1cc(=O)oc2cc(NC(=S)NNC(=O)[C@@H](C)Oc3ccc4c(c3)CCC4)ccc12	2856900	NBNLTHDOOPKGEN-CQSZACIVSA-N	437.521	3.375	50	50	IGGA	
N#CC1=C(N)N(c2ccc(F)cc2)C2=C([C@@H]1c1ccc([N+](=O)[O-])cc1)S(=O)(=O)CC2	1429881	RZMFDIYUXSVACA-GOSISDBHSA-N	426.429	3.062	50	50	IGGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cccc(Br)c1	3038865	WBNRFSQTCPDQKR-AWQFTUOYSA-N	439.107	3.092	50	50	IGGA	
O=C(CSCc1ccc(F)cc1Cl)NNC(=S)Nc1ccc2c(c1)OCO2	17095641	ZFWQIKPUIMECQK-UHFFFAOYSA-N	427.910	3.459	50	50	IGGA	
Cc1cccc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c1O	15724430	PHMFELMZDQSVLN-NWZXOKCJSA-N	443.459	3.351	50	50	IGGA	
O=C(O)CCSSCCNC(=O)[C@@H]1C[C@]12CCN(C(=O)OCc1ccccc1)C2	1875388600	ICAHREQBKXKLKW-JXFKEZNVSA-N	438.571	3.008	50	50	IGGA	
COC(=O)c1c(NC(=S)NNC(=O)CSCc2ccccc2)sc2c1CCC2	17099684	XSEPCHBDHMJYPE-UHFFFAOYSA-N	435.596	3.274	50	50	IGGA	
COc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(C)cc1	4282613	UJVOHKNOXBZDJP-MFKUBSTISA-N	430.464	3.345	50	50	IGGA	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CBr	257355583	BLFXEDOPIAAGFB-GZXBWKMKSA-N	427.379	3.264	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2cc(OC)c(OC)cc2OC)nc2ccccc21	1251817	GOVCRQMPNFYXOX-WSDLNYQXSA-N	428.514	3.324	50	50	IGGA	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239415237	UAQPZHIVHYIOIN-LACSLYJWSA-N	441.119	3.172	50	50	IGGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)ccc1O	2520379	OOZFHVPRDLIDFO-AFUMVMLFSA-N	446.463	3.050	50	50	IGGA	
COc1ccc(N(CC(=O)N/N=C/c2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1	2901503	BEXQLLHWLVCHDZ-LFVJCYFKSA-N	437.521	3.349	50	50	IGGA	
CNc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(N2CCOCC2)o1	100855269	KAWLFGQGGADIEY-UHFFFAOYSA-N	444.495	3.172	50	50	IGGA	
CC(C)(C)OC(=O)NC1(C(=O)NCCSSCCC(=O)O)Cc2ccccc2C1	1875388742	OQUOZUPQNZHDIB-UHFFFAOYSA-N	440.587	3.021	50	50	IGGA	
O=C(NNC(=O)C1CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1)c1ccccc1	263639803	JHRAXTKVNPLBJE-UHFFFAOYSA-N	440.853	3.427	50	50	IGGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)ccc1OC(=O)c1ccccc1	4347441	LIMCTOLIAPSIDH-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239415236	UAQPZHIVHYIOIN-JNWWKETESA-N	441.119	3.172	50	50	IGGA	
CC(C)(C)[C@H]1CCc2[nH]nc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)c2C1	5353149	CIVZXDBXFJQWQC-JTQLQIEISA-N	444.333	3.409	50	50	IGGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccc(OC)cc1	4347494	DDDNNHFJUFZJCG-CIAFOILYSA-N	432.274	3.111	50	50	IGGA	
Cc1ccc2sc(C(=O)N3CCC[C@@H](n4cc(CNC(=O)CCl)nn4)C3)cc2c1	1875386146	JZQOBKRRKCRITR-MRXNPFEDSA-N	431.949	3.134	50	50	IGGA	
O=C(COc1cc(Cl)ccc1Cl)NNC(=S)Nc1ccc2c(c1)OCCO2	17095702	FARSIAIBLKKPRB-UHFFFAOYSA-N	428.297	3.161	50	50	IGGA	
CC(C)(C)[C@@H]1CCc2sc(C(=O)NNC(=O)[C@H]3CS[C@]4(C)CCC(=O)N34)cc2C1	252512246	OLFROAWYIHAROF-ZMOMAAQPSA-N	435.615	3.114	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2ccc(OC)cc2)nnc1-c1ccc(OC)cc1	2329729	OVAGDLGJVHUEHH-LPYMAVHISA-N	425.514	3.225	50	50	IGGA	
COc1cccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1O	2381367	XHYGKNMMQANRSB-OEAKJJBVSA-N	439.493	3.274	50	50	IGGA	
CC[C@H](C)NC(=O)CCC(=O)O[C@@H]1O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3	253388488	LLEYTMCHSAVWTC-RUBJDIMXSA-N	439.549	3.433	50	50	IGGA	biogenic
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1cc(Br)ccc1O	2552746	YVGFJDRMUPUFCW-QPSGOUHRSA-N	445.100	3.342	50	50	IGGA	
COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)c1ccc(Br)s1	16346141	VQDLLAFCQQJBNL-UHFFFAOYSA-N	431.293	3.059	50	50	IGGA	
C[C@@H](Cl)C(=O)Nc1cc(I)ccc1I	725268755	RMHNIVXYGXBSQV-RXMQYKEDSA-N	435.430	3.462	50	50	IGGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OC)cc2)sc2c1CC[C@H](C)C2	2520426	GJGZSWDDHUADGL-ZXCVBSDHSA-N	443.525	3.147	50	50	IGGA	
C/C(=N/NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(N2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1	12342921	APIVZOCQTYVLJC-YQDUWVMYSA-N	434.452	3.428	50	50	IGGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2ccc(N(C)C)cc2)nc2ccccc2c1=O	1190351	LPHSSDNDWFITON-ZMOGYAJESA-N	435.553	3.281	50	50	IGGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)cc(Br)c1O	1475176	AXAQGIAIZQOPGH-UFWORHAWSA-N	435.303	3.282	50	50	IGGA	
C=CCn1c(=O)c(C(=O)N/N=C/c2cccc(Br)c2)c(O)c2ccccc21	2390842	WHCVCNNCIPMNDW-WSDLNYQXSA-N	426.270	3.420	50	50	IGGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc1	2532044	WURZYQIDRCKXSN-JFLMPSFJSA-N	429.476	3.403	50	50	IGGA	
CCOC(=O)NC(=O)CSC1=C(C#N)[C@@H](c2cccs2)C(C(=O)OCC)=C(C)N1	20101508	RTOWWZJKHJBGDY-INIZCTEOSA-N	435.527	3.013	50	50	IGGA	
C[C@H](C1CC1)N(Cc1nnnn1-c1ccccc1Br)NC(=O)OC(C)(C)C	225579192	JLXONRWDEOFGMV-GFCCVEGCSA-N	437.342	3.465	50	50	IGGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cnccn3)cc2OCC)cc1	2531801	GFRROSLURXYMDY-VULFUBBASA-N	434.452	3.257	50	50	IGGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	2532080	MWVLKADICSAYGH-UVHMKAGCSA-N	437.402	3.064	50	50	IGGA	
COc1cc(C(=O)N/N=C2/C(O)=Nc3ccc(Br)cc32)cc(OC)c1OC	3203961	NKJRBMQAXPMQIJ-UHFFFAOYSA-N	434.246	3.211	50	50	IGGA	
CN(C)N1C(N)=C(C#N)[C@H](c2ccc3c(c2)OCO3)C2=C1C[C@H](c1ccccc1)CC2=O	1440726	BILWNWRGBKQPNH-SBUREZEXSA-N	428.492	3.386	50	50	IGGA	
CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cc(Br)ccc3F)[C@@H]2C1	35435369	HUJROCXBMFXEHB-AEFFLSMTSA-N	426.293	3.333	50	50	IGGA	
COc1ccc(/C=N/NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1	2899501	KWHHQHFXVVBKIB-LFVJCYFKSA-N	437.521	3.349	50	50	IGGA	
O=C(N/N=C\c1cc2c(cc1Br)OCO2)c1cncc(Br)c1	32666349	JVPWGEKRZKBDBR-DVZOWYKESA-N	427.052	3.099	50	50	IGGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1COc1ccccc1[N+](=O)[O-]	1107270	DYFYFNAZTCHCBJ-FQEVSTJZSA-N	433.424	3.432	50	50	IGGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc4ccccc4c3)c2[C@H]1c1ccc(OCC(N)=O)cc1	806247	NOERNKMWJXDGRT-NRFANRHFSA-N	437.459	3.312	50	50	IGGA	
CC1(C)OB(c2cc(S(=O)(=O)C(F)(F)F)ccc2CBr)OC1(C)C	261494061	OYCPVZMMHYZTPE-UHFFFAOYSA-N	429.063	3.174	50	50	IGGA	
CCC(CC)n1nc(C(=O)N2CCC([C@@H]3OCCC[C@@H]3NC(=O)CCl)CC2)cc1C	1875385979	GLKXNCFBJZUUAY-RXVVDRJESA-N	439.000	3.307	50	50	IGGA	
N#C/C(=C\Nc1ccc(S(N)(=O)=O)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1	9310800	YJAIEZYXYVTJGO-UKTHLTGXSA-N	426.479	3.163	50	50	IGGA	
COc1ccc(N(CC(=O)N/N=C(\C)c2ccccc2)S(=O)(=O)c2ccccc2)cc1	12343123	CLNLYDGROHWSHW-HKOYGPOVSA-N	437.521	3.431	50	50	IGGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1cc(Br)ccc1O	1208628	LPNSUQAPWYKYAD-QGMBQPNBSA-N	428.080	3.446	50	50	IGGA	
COc1cc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)ccc1OCc1ccc(C)cc1	8443379	SPGDQNJUKTWGDD-YBFXNURJSA-N	429.480	3.289	50	50	IGGA	
COC(=O)COc1c(Cl)cc(/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)cc1OC	15685491	CNKYLWUJFYLHGV-ZSOIEALJSA-N	430.844	3.455	50	50	IGGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(C)cc2)sc2c1CC[C@H](C)C2	2520244	GIHNKZYYZCFKJR-XMTZNVEYSA-N	427.526	3.447	50	50	IGGA	
COc1ccc(O)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)c1	4230105	NFKZEUDMPBUWEC-AFUMVMLFSA-N	446.463	3.050	50	50	IGGA	
O=C(N/N=C/c1cccc(O)c1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4259709	RHZLOMBEYVERDG-ZMOGYAJESA-N	436.855	3.387	50	50	IGGA	
COc1cc(/C=N/NC(=O)c2ccc(O)cc2O)ccc1OC(=O)/C=C/c1ccccc1	2542951	ZFZRZWVQAFQCIC-VXDYKSMGSA-N	432.432	3.489	50	50	IGGA	
Cn1ccc([C@H]2C(C#N)=C(N)Oc3c2c(C(F)(F)C(F)(F)F)nn3-c2ccccc2)n1	2788867	BENOLBGGMARAMX-CYBMUJFWSA-N	436.344	3.478	50	50	IGGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccc(Br)o2)sc(C)c1C	17097812	HDQXDHWPNVUARB-UHFFFAOYSA-N	432.321	3.138	50	50	IGGA	
CCc1cc(C(=O)OC)c(NC(=S)NNC(=O)Cc2c(F)cccc2Cl)s1	2858436	VQKFQTQSFQAHCF-UHFFFAOYSA-N	429.926	3.450	50	50	IGGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](O)c3ccccc3)cc2OC)cc1	4327524	XWHAIXHLYVWRDS-LRULAXNGSA-N	448.475	3.497	50	50	IGGA	
CC(C)(C)[C@@H]1CCc2[nH]nc(C(=O)N/N=C3\C(=O)Nc4ccc(Br)cc43)c2C1	5353142	CIVZXDBXFJQWQC-SNVBAGLBSA-N	444.333	3.409	50	50	IGGA	
C=CCOc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)c1	25539966	FGEXTVOPBIVHSF-YZSQISJMSA-N	448.523	3.403	50	50	IGGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3ccc(F)cc3)c2)cc1	2518489	WZIHXLCNFVRWHD-AFUMVMLFSA-N	435.411	3.142	50	50	IGGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2C)cc1	2518506	VSKUJMDREQPEKK-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
COc1ccc(/C=N/NC(=O)COc2ccc(C)cc2C)cc1I	3136518	SCORVCIIQALQBW-KEBDBYFISA-N	438.265	3.446	50	50	IGGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccccc1	4327168	AUVZCOIWKTWOEV-JFLMPSFJSA-N	445.475	3.103	50	50	IGGA	
CC(C)(C)[C@@H]1CCc2sc(C(=O)NNC(=O)[C@H]3CS[C@@]4(C)CCC(=O)N34)cc2C1	222001600	OLFROAWYIHAROF-LKBUQDJMSA-N	435.615	3.114	50	50	IGGA	
C=CCOc1ccccc1/C=N/NC(=O)CCC(=O)N/N=C/c1ccccc1OCC=C	4527610	MVROYCWWPAZHFK-RPCRKUJJSA-N	434.496	3.197	50	50	IGGA	
CC(C)Sc1nnc(N2C(N)=C(C#N)[C@H](c3cnn(C)c3)C3=C2CCCC3=O)s1	12401702	DFLHWBFPSQPSBK-HNNXBMFYSA-N	427.559	3.077	50	50	IGGA	
CCn1c(SCC(=O)N/N=C/c2ccccc2OC)nnc1-c1ccc(OC)cc1	2354617	IFOPOAFKHZMUGP-LPYMAVHISA-N	425.514	3.225	50	50	IGGA	
Cc1cc(C(=O)N/N=C2\C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)[nH]n1	18122883	OCFVHQALUWARMA-MOHJPFBDSA-N	438.285	3.162	50	50	IGGA	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CBr	118929092	BLFXEDOPIAAGFB-TUJFWAKLSA-N	427.379	3.264	50	50	IGGA	
CC1(C)OC[C@]2(OC(=O)C[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1	169837644	GQGHSGOSIXSBDX-YKSBVNFPSA-N	426.585	3.358	50	50	IGGA	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2cccc3ccccc23)S(C)(=O)=O)cc1	12380322	BPNJOXUHLBMXRT-LGVXEURYSA-N	425.510	3.153	50	50	IGGA	
C/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C	25782343	QBKGAODQYKBDKF-JMIUGGIZSA-N	443.807	3.200	50	50	IGGA	
Cc1ccc(S(=O)(=O)[C@H](NC(=O)c2cc3ccccc3oc2=O)C(Cl)Cl)cc1	1857800290	OETCESAGQCTYAT-SFHVURJKSA-N	440.304	3.435	50	50	IGGA	
COc1ccc(OC)c([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccc4)c(=O)c32)c1	1472151	UETYUQSZXZVAIX-QFIPXVFZSA-N	429.476	3.440	50	50	IGGA	
O=C(CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C/c1ccccc1O	2913018	DRPWTUYADGWTKB-OEAKJJBVSA-N	443.912	3.391	50	50	IGGA	
C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccccc2)c1O	2520166	NPOWNYCEBHJHCJ-WGOQTCKBSA-N	442.475	3.462	50	50	IGGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC)cc1	2544030	HAWQHUZNOASCKD-FSJBWODESA-N	448.317	3.127	50	50	IGGA	
CCOc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3nccs3)=C2C#N)cc1OC	9353658	RVLLFHVAFWUHCU-ZDUSSCGKSA-N	444.538	3.261	50	50	IGGA	
COc1ccc(OC)c(-c2n[nH]c3c2[C@@H](c2cccc(OC)c2OC)C(C#N)=C(N)O3)c1	8934956	IXTCLZQHFSYABN-SFHVURJKSA-N	434.452	3.329	50	50	IGGA	
CC(=NNC(=O)CSc1nnc(-c2cccc([N+](=O)[O-])c2)n1C)c1ccc(F)cc1	245239361	IEBYQNHYGZWXRR-UHFFFAOYSA-N	428.449	3.162	50	50	IGGA	
O=C(O)CCSSCCNC(=O)c1cccc(-n2cc(Br)cn2)c1	1875388528	FROVZCNFZVOODI-UHFFFAOYSA-N	430.349	3.221	50	50	IGGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)ccc1O	4229939	RIBAGZQXHBTLDV-AFUMVMLFSA-N	446.463	3.050	50	50	IGGA	
C[C@H](c1ccccc1)N1C[C@@H](C(=O)NNC(=O)CSc2ccccc2Cl)CC1=O	2325819933	VGAQDSMZCHQVPB-ZBFHGGJFSA-N	431.945	3.189	50	50	IGGA	
C[C@H](NC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)c(Br)c1)c1ccccc1	1182398	QLUMFJGPXIRHPD-WFSQQTBHSA-N	428.286	3.098	50	50	IGGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)cc1	2518494	QMKPSFIKMXUWJS-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
Cc1ccc(N(CC(=O)N/N=C/c2ccccc2F)S(=O)(=O)c2ccccc2)cc1	2901119	ICGZZAKWDUAAOW-BUVRLJJBSA-N	425.485	3.480	50	50	IGGA	
COc1cccc(/C=N/NC(=O)c2cc(-c3c(C)nn(-c4ccccc4)c3C)n[nH]2)c1O	5353353	UCIDKJBVDDOWGO-ZMOGYAJESA-N	430.468	3.357	50	50	IGGA	
CCOc1ccc2nc(NC(=O)[C@@H]3[C@H]4C[C@H]5[C@H](OC(=O)[C@@H]35)[C@@H]4Br)sc2c1	239212635	TVVIKOVZTMEYRS-BMTCLBQJSA-N	437.315	3.205	50	50	IGGA	
CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)NN)cc2)sc2c1CC[C@@H](C)C2	958549	VFBLNBGAQLZWLG-CHWSQXEVSA-N	445.541	3.059	50	50	IGGA	
COc1cc(OC)c(C(=O)NNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1Cl	2172243	VYMLKJOJGTZGTB-UHFFFAOYSA-N	446.674	3.064	50	50	IGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@]12C(=O)N1c3c(cc(OCC)cc32)C(C)=CC1(C)C	809847	IYSPDPLZYYQFJF-RUZDIDTESA-N	449.507	3.426	50	50	IGGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc1	4293056	WFQHJKPOFSRFOQ-MFKUBSTISA-N	431.448	3.312	50	50	IGGA	
COC(=O)[C@H]1[C@H](O)C[C@H](Br)[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21	25692204	XUVQPNHIEAZKNB-ALPWCWDASA-N	433.346	3.021	50	50	IGGA	
CCCCOc1ccc(C=NNC(=O)Cn2cnc3sc(CC)cc3c2=O)cc1OC	252441342	RDMQXSKLBSWORW-UHFFFAOYSA-N	442.541	3.358	50	50	IGGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)C(=O)Nc1cccc(Cl)c1Cl	43761110	AGDPIUAMZHFDAY-ZVBGSRNCSA-N	426.256	3.108	50	50	IGGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1cc(Cl)ccc1O	239235475	WAWCTFUYYXJESV-ZNOWBECESA-N	449.526	3.328	50	50	IGGA