smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)CN1C(=O)/C(=N/NC(=O)c2ccoc2C)c2cc(Br)ccc21	17098727	PPYTXPBOTCRLQM-CAPFRKAQSA-N	434.246	2.394	50	50	IEGA	
CN1CC=C2C(C#N)=C(NC(=O)CCl)C(C#N)(C#N)[C@H](c3ccc4c(c3)OCO4)[C@@H]2C1	25585300	YMROWDLPJXIYRW-OXQOHEQNSA-N	435.871	2.167	50	50	IEGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@]12C(=O)N(CC(=O)O)c1ccccc12	1087796	YVMJYSFFJGPXOS-SPSFWMDKSA-N	431.404	2.073	50	50	IEGA	
COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](Br)[C@@H](Br)C(=O)O	4771139	MCBQYHRYIPDJSR-DTWKUNHWSA-N	426.017	2.154	50	50	IEGA	
CCOc1cc(C2C(C#N)=C(N)SC(N)=C2C#N)ccc1OCCN1CCOCC1	20391048	KEDGDEQTAQBZBM-UHFFFAOYSA-N	427.530	2.014	50	50	IEGA	
Cc1ccc[n+]([C@@H]2[C@H](c3cccnc3)C(C#N)=C(C(=C=N)C#N)N[C@]2(O)c2cccnc2)c1	205711501	GYDUJASEHDIYQO-GPXOXTDOSA-N	434.483	2.322	50	50	IEGA	
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)c2ccccc21	718308	APEJYNASHRBKPL-OZAJXLCCSA-N	445.431	2.162	50	50	IEGA	
O=C(NNC(=O)[C@@H]1CS[C@]2(c3ccccc3)CCC(=O)N12)c1cc(-c2ccco2)[nH]n1	1875254437	LXHDKIAKIWTEOB-KKSFZXQISA-N	437.481	2.022	50	50	IEGA	
CCOc1ccccc1NC(=O)NCC(=O)NNC(=O)Nc1cc([N+](=O)[O-])ccc1C	25691863	HOXJJNJBGYDFKK-UHFFFAOYSA-N	430.421	2.276	50	50	IEGA	
CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	245284680	TYMIIMVBEWBJTR-TZFXITLGSA-N	437.128	2.264	50	50	IEGA	
OC[C@H](Br)[C@H](Br)C[C@H](Br)[C@H](Br)CO	101018036	YTBNGPBJPSPRCD-RNGGSSJXSA-N	447.787	2.415	50	50	IEGA	
Cc1ccc(C(=O)NNC(=O)CNC(=O)C2CCCCC2)cc1I	2871887	NKEHGCSJWYZKHD-UHFFFAOYSA-N	443.285	2.057	50	50	IEGA	
CC(C)[C@@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCSSCCC(=O)O	1875388927	VUFXHWKKOVWCMH-OAHLLOKOSA-N	438.568	2.101	50	50	IEGA	
COc1c(O)cc(/C=N/NC(=O)c2c(Br)cnn2C)cc1Br	17097786	QXDPWRSRUDKUGW-FZSIALSZSA-N	432.072	2.423	50	50	IEGA	
Cc1nc(CNC(=O)OC(C)(C)C)sc1C(=O)NNc1ccc(-n2ccnc2)nn1	1875353002	TZHYXJZFFWZDGG-UHFFFAOYSA-N	430.494	2.209	50	50	IEGA	
COc1ccc2c(c1)/C(=N/NC(=O)[C@]1(C)CC1(Br)Br)C(=O)N2	17097336	ZXKGAFAMSYKEIY-ZDUSSCGKSA-N	431.084	2.364	50	50	IEGA	
O=C(N[C@@H](C(=O)NN=Cc1ccccn1)c1nnc(O)c2ccccc12)c1ccccc1	252679230	JTGOJRKVDVQIFT-HXUWFJFHSA-N	426.436	2.352	50	50	IEGA	
O=C(N[C@H](CSSC[C@H](NC(=O)c1ccccc1)C(=O)O)C(=O)O)c1ccccc1	4995786	GUTXMPQWQSOAIY-IYBDPMFKSA-N	448.522	2.134	50	50	IEGA	biogenic
CC(C)[C@H](NS(=O)(=O)c1ccccc1F)C(=O)NCCSSCCC(=O)O	1875388926	VUFXHWKKOVWCMH-HNNXBMFYSA-N	438.568	2.101	50	50	IEGA	
O=C(N[C@H](C(=O)NN=Cc1ccc(O)cc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	252624016	PEMVRHOBWFSSQI-NRFANRHFSA-N	441.447	2.250	50	50	IEGA	
Cc1ccc(OCc2ccc(C(=O)NNC(=S)NC[C@@H]3CCCO3)o2)c([N+](=O)[O-])c1	13959906	MOZJFSQUTKQNEI-ZDUSSCGKSA-N	434.474	2.363	50	50	IEGA	
COc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C\c3cccc(OC)c3O)s2)cc1	16512122	OCVGXJGRUPRQML-NHDPSOOVSA-N	441.469	2.206	50	50	IEGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1C(F)(F)F	2082929036	CKXUAVRANRAYPB-GFCCVEGCSA-N	439.415	2.397	50	50	IEGA	
Cn1cc(C2=NO[C@H](C(=O)N[C@H](CNC(=O)CCl)c3ccc4ccccc4c3)C2)cn1	1875385937	FVSIMPWHTAHNJK-UXHICEINSA-N	439.903	2.279	50	50	IEGA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N\NC(=O)c1cnccn1	16677864	HVGRSZZGDSIBMC-UHFFFAOYSA-N	425.040	2.088	50	50	IEGA	
O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cc2c(cc1Br)OCO2	30738386	PTJPWELXLPMEHL-ABGCXLKSSA-N	430.258	2.158	50	50	IEGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@@H]2[C@@H](Br)[C@@H](Br)[C@@H]12	101043251	IUNOPIYFNMVCFM-LQSBQDLSSA-N	439.107	2.239	50	50	IEGA	
CSC[C@H](C(=O)NNC(=O)C12CC3CC(CC(C3)C1)C2)N1C(=O)[C@@H]2CCCC[C@H]2C1=O	239274609	ALHAXHSMCSYVPJ-NTGJBJMOSA-N	447.601	2.257	50	50	IEGA	
O=C(NNC(=O)[C@@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12)c1cc(-c2ccco2)[nH]n1	1875254434	LXHDKIAKIWTEOB-HRAATJIYSA-N	437.481	2.022	50	50	IEGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1	4287586	VWTAGIDBCOQWEX-ZMOGYAJESA-N	429.473	2.381	50	50	IEGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=O)c1ccccc1I	16133959	ULRNZLWNMRFOOB-UHFFFAOYSA-N	436.165	2.286	50	50	IEGA	
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)NC(=O)OCc1ccccc1	25692948	SGMSLIIPVFFQGR-HXUWFJFHSA-N	438.484	2.141	50	50	IEGA	
CCOC(=O)c1cc(C(=O)NNC(=O)Nc2[nH]c(C)c(C(=O)OCC)c2C)c(C)nc1C	2865568	ZRHINIFTHMSKRR-UHFFFAOYSA-N	445.476	2.463	50	50	IEGA	
Cc1ccc(NC(=S)NNC(=O)CC(=O)NNC(=S)Nc2ccc(C)cc2)cc1	3167780	UULYEZBLNONJRH-UHFFFAOYSA-N	430.559	2.029	50	50	IEGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1	4230001	YTOAFWDENBMJPG-ZMOGYAJESA-N	427.457	2.209	50	50	IEGA	
O=C(CCl)NCc1cn([C@H]2CCCN(C(=O)[C@@H]3COc4ccc(Cl)cc43)C2)nn1	1875386374	ORMAHIQVWFWAGR-GOEBONIOSA-N	438.315	2.126	50	50	IEGA	
CC(C)C[C@H](C(=O)O)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	245284679	TYMIIMVBEWBJTR-DNOVGRLMSA-N	437.128	2.264	50	50	IEGA	
CSc1nc2c(c(=O)[nH]1)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)N2	12371874	OSWMRGHXOUQNNC-HSZRJFAPSA-N	442.504	2.444	50	50	IEGA	
O=C(O)C1CCC(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)CC1	245310071	HBBNWUBLLHBQLH-WLTBENRSSA-N	449.139	2.408	50	50	IEGA	
Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C\c1cn[nH]c1-c1ccccc1	4467468	AEHKDSZVQJESMK-RMORIDSASA-N	427.428	2.209	50	50	IEGA	
COc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1Cn1cnc([N+](=O)[O-])n1	25581743	ONBZKMSFABTTNP-ZVBGSRNCSA-N	439.388	2.224	50	50	IEGA	
COc1cccc(/C=C2\SC(=S)N(CC(=O)NNC(=O)c3ccccc3O)C2=O)c1	16667887	XGSLIIUCZSUJME-YBEGLDIGSA-N	443.506	2.063	50	50	IEGA	
COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(N)=C(C#N)[C@@H]1c1ccc2c(c1)OCO2	12417453	HRCCURXJDCNVMW-SFHVURJKSA-N	433.420	2.313	50	50	IEGA	
COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(N)=C(C#N)[C@H]1c1ccc2c(c1)OCO2	12417455	HRCCURXJDCNVMW-GOSISDBHSA-N	433.420	2.313	50	50	IEGA	
CN(C)S(=O)(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1cc(S(=O)(=O)N(C)C)ccc1-2	643920	RFVXMRFYNKDBMX-UHFFFAOYSA-N	442.522	2.017	50	50	IEGA	
C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccccc1NC(=O)c1ccc(F)cc1	25581715	BHWYBQJYYSPBPP-FSJBWODESA-N	425.380	2.384	50	50	IEGA	
COc1cc(/C=N/NC(=O)CCCCC(=O)N/N=C/c2ccc(O)c(OC)c2)ccc1O	8871559	UNHCYEVCXHUOHH-RNIAWFEPSA-N	442.472	2.276	50	50	IEGA	
CN1CC=C2C(C#N)=C(NC(=O)CCl)C(C#N)(C#N)[C@H](c3ccc4c(c3)OCO4)[C@H]2C1	25585305	YMROWDLPJXIYRW-OXJNMPFZSA-N	435.871	2.167	50	50	IEGA	
CC(=O)Nc1cn2c([N+](=O)[O-])c(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)nc2cc1C	43761220	LCHMTRVDKKTIBY-UFWORHAWSA-N	425.361	2.181	50	50	IEGA	
O=C(CNC(=O)C1CCCCC1)NNC(=O)COc1ccc(Cl)cc1Br	3104967	AAUDRRLINJWAFR-UHFFFAOYSA-N	446.729	2.325	50	50	IEGA	
O=C(NNc1ccc2c(=O)[nH]ccc2c1)[C@@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1	803437514	RCZNGHFOFRRUSI-MRXNPFEDSA-N	430.468	2.400	50	50	IEGA	
C[C@@H]1CCCN(c2ccc(C(=O)NNC(=O)[C@H]3COc4ccccc4O3)cc2[N+](=O)[O-])C1	241515505	OFWUNYKKFNQZBH-JLTOFOAXSA-N	440.456	2.432	50	50	IEGA	
O=C(NNc1ccc2c(=O)[nH]ccc2c1)[C@H]1CCCN(C(=O)c2ccc3n[nH]cc3c2)C1	803437511	RCZNGHFOFRRUSI-INIZCTEOSA-N	430.468	2.400	50	50	IEGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1cccc(F)c1	4292922	MWWRNCJHOXCWOX-AWQFTUOYSA-N	425.201	2.310	50	50	IEGA	
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)c2ccccc21	6498274	BLKORGUOTPEWTM-NRFANRHFSA-N	433.449	2.030	50	50	IEGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(OC)cc1	43761052	PULABMYBMDSHGF-FSJBWODESA-N	444.285	2.350	50	50	IEGA	
COc1ccc(C(=O)NNC(=O)c2ccccc2OC)cc1I	2859682	RSBFOQRZTAECIK-UHFFFAOYSA-N	426.210	2.383	50	50	IEGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cc(I)ccc1O	1193649	OSZULVWSNVYORY-CAOOACKPSA-N	441.181	2.434	50	50	IEGA	
O=C(O)[C@H](Cc1ccc(B(O)O)cc1)/N=C(\O)OCC1c2ccccc2-c2ccccc21	200839486	KQZPZGIZOXMZJP-QFIPXVFZSA-N	431.253	2.105	50	50	IEGA	
OC[C@H](Br)[C@H](Br)C[C@@H](Br)[C@@H](Br)CO	216250864	YTBNGPBJPSPRCD-JWXFUTCRSA-N	447.787	2.415	50	50	IEGA	
O=C(CCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1)N/N=C/c1cccc([N+](=O)[O-])c1	1868800	SQNZMWWARSPCIZ-ZIOPAAQOSA-N	426.389	2.274	50	50	IEGA	
NS(=O)(=O)c1ccc(NC(=S)NNC(=O)c2ccc(OC3CCCC3)cc2)cc1	2851676	UWOKBLBAIOMVGD-UHFFFAOYSA-N	434.543	2.287	50	50	IEGA	
CCOc1ccccc1NC(=O)NCC(=O)NNC(=O)Nc1cc(OC)ccc1OC	19879997	LEIHNHKDBMDXJU-UHFFFAOYSA-N	431.449	2.077	50	50	IEGA	
Cn1cnnc1SCc1ccc(C(=O)NNS(=O)(=O)CCCC(C)(C)C)cc1	328595864	HGXLWCJEUVRHDK-UHFFFAOYSA-N	425.580	2.498	50	50	IEGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)cc(OC)c1OC	4210886	VJGATFPRNJFJCD-SRZZPIQSSA-N	441.469	2.320	50	50	IEGA	
COc1ccccc1/C=C/NNC(=O)CSCC(=O)N/N=C/c1ccccc1OC	220981271	FKMGYWBMNSFTDL-SJXYQCNRSA-N	428.514	2.179	50	50	IEGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)sc2c1CCCC2	4259603	VDQLRCLOEJROGG-LSHDLFTRSA-N	426.454	2.051	50	50	IEGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)c2c(Br)c(C)nn2C)cc1	1118702	OXAVMNOAQFAGSS-UHFFFAOYSA-N	440.323	2.299	50	50	IEGA	
Cc1cc(C)n(CC(=O)N[C@H](CNC(=O)CCl)c2ccc3ccccc3c2)c(=O)n1	1875386198	KZOHNYKGXVLHRH-LJQANCHMSA-N	426.904	2.226	50	50	IEGA	
CSc1nc2c(c(=O)[nH]1)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)C(C#N)=C(N)N2	12371873	OSWMRGHXOUQNNC-QHCPKHFHSA-N	442.504	2.444	50	50	IEGA	
C[C@@H]1CCCc2cc(C(=O)NCc3cccc(-n4cc(CNC(=O)CCl)nn4)c3)nn21	1875386092	IUEVWBUHLHOVFJ-CQSZACIVSA-N	441.923	2.146	50	50	IEGA	
COc1cc(Br)cc(/C=N\NC(=O)[C@@H]2C(=O)NC[C@@H]2c2ccccc2)c1O	16677603	KVOXPMGXJAQHDV-BICGDSQFSA-N	432.274	2.143	50	50	IEGA	
O=C(N[C@@H](C(=O)N/N=C/c1ccc(O)cc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	13785050	PEMVRHOBWFSSQI-PFRKPPGBSA-N	441.447	2.250	50	50	IEGA	
O=C(Cc1ccc(Br)cc1)Nc1cccc(C(=O)NNC(=O)[C@H]2CCOC2)c1	792615820	RQCSUSOUQKKUSG-HNNXBMFYSA-N	446.301	2.428	50	50	IEGA	
O=C(OCCCCOC(=O)c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O	118839044	MRIBVVVTDMUFHN-UHFFFAOYSA-N	438.344	2.102	50	50	IEGA	
O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NNS(=O)(=O)c1ccccc1	1909891	JHVPUQRGONFPMG-SSZFMOIBSA-N	447.563	2.288	50	50	IEGA	
CC(C)(C)OC(=O)N1CCc2[nH]nc(C(=O)NCCSSCCC(=O)O)c2C1	1875388487	CWWAVNSQEQJVSE-UHFFFAOYSA-N	430.552	2.289	50	50	IEGA	
CCn1ncc(NC(=S)NNC(=O)c2cnn3c2N[C@@H](C)C[C@H]3C(F)(F)F)c1C	2802239	RLLZJCBJFCKHLO-UFBFGSQYSA-N	430.460	2.347	50	50	IEGA	
C=CCOc1ccccc1/C=N/NC(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1	4229659	QLNAMIASZLNUNE-ZMOGYAJESA-N	427.457	2.157	50	50	IEGA	
CC(C)(C)OC(=O)N=c1ccn(C(C)(C)C(=O)NCCSSCCC(=O)O)[nH]1	1875388429	ASLULSVKRVTYPC-UHFFFAOYSA-N	432.568	2.359	50	50	IEGA	
Cc1ccc[n+]([C@@H]2[C@@H](c3cccnc3)C(C#N)=C(C(=C=N)C#N)N[C@]2(O)c2cccnc2)c1	205711535	GYDUJASEHDIYQO-CAOCKLPOSA-N	434.483	2.322	50	50	IEGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)C(=O)Nc1nnc(-c2ccccc2)s1	4210662	HVOMWIAOGCJYGP-SRZZPIQSSA-N	441.469	2.320	50	50	IEGA	
CN1N=C(C(=O)N2CCCC[C@@H]2[C@@H](CNC(=O)CCl)Cc2ccccc2)CCC1=O	1875385914	FIBIAMXDYCHJPI-IEBWSBKVSA-N	432.952	2.190	50	50	IEGA	
O=C(O)CCSSCCNC(=O)CNC(=O)c1ccc(Br)s1	1875388768	PPNJGHNCOVNFAM-UHFFFAOYSA-N	427.367	2.213	50	50	IEGA	
CN1CC=C2C(C#N)=C(NC(=O)CCl)C(C#N)(C#N)[C@@H](c3ccc4c(c3)OCO4)[C@@H]2C1	36378016	YMROWDLPJXIYRW-UZLBHIALSA-N	435.871	2.167	50	50	IEGA	
COc1ccccc1/C=N/NC(=O)CNC(=O)c1ccccc1I	2544177	XODQQJJNWMWRJL-KEBDBYFISA-N	437.237	2.180	50	50	IEGA	
COCc1c(Br)c(C)nc(OCC(=O)N/N=C/c2ccc(O)cc2)c1C#N	1197430	GBBWSHFCHANGRR-ODCIPOBUSA-N	433.262	2.405	50	50	IEGA	
CCn1ncc(NC(=S)NNC(=O)c2cnn3c2N[C@H](C)C[C@@H]3C(F)(F)F)c1C	2802242	RLLZJCBJFCKHLO-PRHODGIISA-N	430.460	2.347	50	50	IEGA	
CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	245284681	TYMIIMVBEWBJTR-YOHLKZDQSA-N	437.128	2.264	50	50	IEGA	
COc1ccc(/C=N/NC(=O)CCC(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1OC	4527773	PPGPKIOQOUDBDF-RNIAWFEPSA-N	442.472	2.102	50	50	IEGA	
CNS(=O)(=O)c1ccc(C(=O)OCC(=O)/C(C#N)=C2/Sc3ccccc3N2C)cc1	2332237340	YENVMSSYOHCIFH-XDJHFCHBSA-N	443.506	2.298	50	50	IEGA	
CON(C)C(=O)C[C@@H](C[C@H](O)CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169834455	IMQWOQSRQMVEJT-VQTJNVASSA-N	445.632	2.085	50	50	IEGA	
O=C(N/N=C/c1ccc(/C=N/NC(=O)c2ccc(O)cc2O)cc1)c1ccc(O)cc1O	2854266	RIHXRCDQJHBSQY-ASIDMNOUSA-N	434.408	2.037	50	50	IEGA	
CN1C(=O)/C(=N/NC(=O)COc2cccc(Br)c2)c2cc([N+](=O)[O-])ccc21	16133985	QVKAYGFYXSFHQT-CAPFRKAQSA-N	433.218	2.233	50	50	IEGA	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)c2cc(Br)ccc2O)c2ccccc21	2542383	UZLJAMNFTWQEAM-FXBPSFAMSA-N	446.257	2.199	50	50	IEGA	
C[C@@]1(C(=O)NNC(=O)[C@@]2(C)C[C@@H]2Br)CC1(Br)Br	3110511	DIAHWIUTKFYPQO-HQLVHBAOSA-N	432.938	2.203	50	50	IEGA	
O=C(CNC(=O)C1CCCCC1)NNC(=S)NC(=O)c1ccc(Cl)cc1Cl	2869167	PSAWXFSVDLTKPT-UHFFFAOYSA-N	431.345	2.325	50	50	IEGA	
CO[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@@H](O)[C@@H]1C	169836253	YWHRYYKBQYUTBE-LNRUOBPOSA-N	430.617	2.292	50	50	IEGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@@H]2[C@H](Br)[C@@H](Br)[C@@H]12	101043249	IUNOPIYFNMVCFM-LHEWDLALSA-N	439.107	2.239	50	50	IEGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc(C(F)(F)F)c1	2082931202	RMKHCKRPKDBMAQ-AWEZNQCLSA-N	439.415	2.397	50	50	IEGA	
O=C(N[C@H](C(=O)N/N=C/c1cccc(O)c1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	13785301	VCCMRIHYGAMKAX-NFCNUSAFSA-N	441.447	2.250	50	50	IEGA	
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(=O)c3nn(C)cc3[N+](=O)[O-])cc2)cc1	2099977	IRLDJTFWPVQBEK-RGVLZGJSSA-N	443.441	2.168	50	50	IEGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)ccc1OC(=O)N1CCOCC1	718358	PZXRNGYPDCJABY-GOSISDBHSA-N	439.424	2.006	50	50	IEGA	
O=C(NCCc1nc(-c2cccc(Cl)c2)no1)NN=c1ccn(C2CCOCC2)[nH]1	1875351209	OGWVRYVDQYZFKB-UHFFFAOYSA-N	431.884	2.229	50	50	IEGA	
Cc1ccc(OCc2ccc(C(=O)NNC(=S)NC[C@H]3CCCO3)o2)c([N+](=O)[O-])c1	13959907	MOZJFSQUTKQNEI-CYBMUJFWSA-N	434.474	2.363	50	50	IEGA	
CN1CC=C2C(C#N)=C(NC(=O)CCl)C(C#N)(C#N)[C@@H](c3ccc4c(c3)OCO4)[C@H]2C1	36378017	YMROWDLPJXIYRW-JXFKEZNVSA-N	435.871	2.167	50	50	IEGA	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O	22170909	FVDVUKXAYNERGE-YVIPRSKRSA-N	447.245	2.043	50	50	IEGA	
O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O	22170913	FVDVUKXAYNERGE-WICSTZCESA-N	447.245	2.043	50	50	IEGA	
C/C(=N/NC(=O)COc1ccccc1[N+](=O)[O-])c1nnn(-c2cccc([N+](=O)[O-])c2)c1C	25782055	ORCUCJVYGYRJKB-NDENLUEZSA-N	439.388	2.311	50	50	IEGA	
Cc1ccc(N2C(=O)C[C@H](N3CCC[C@@H](C(=O)NNC(=O)Nc4ccccc4)C3)C2=O)cc1	227633769	GBMVNZFGMXCWIS-XLIONFOSSA-N	449.511	2.192	50	50	IEGA	
C=CCN1C(=O)/C(=N\NC(=O)C(=O)Nc2ccc(Br)cc2)c2ccccc21	1920687	XCZBZCROHVEYOI-JWGURIENSA-N	427.258	2.441	50	50	IEGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2[C@@]12C(=O)N(CC(=O)O)c1ccccc12	718586	ZTDPCEGAUAJAAT-QFIPXVFZSA-N	431.383	2.019	50	50	IEGA	
C/C(=N/NC(=O)c1nn(C)c(C)c1Br)c1cccc(NS(C)(=O)=O)c1	17095706	SOHLCEWQJORVSY-MFOYZWKCSA-N	428.312	2.017	50	50	IEGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(O)c(I)c1	8997788	FLVYXTZIMBRGRB-CAOOACKPSA-N	441.181	2.434	50	50	IEGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21	1087787	HXLJNAMOSGLKND-XMMPIXPASA-N	441.447	2.073	50	50	IEGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC)c(OC)c2OC)cc1	4355729	SHLRMZJTJOFQLH-ZMOGYAJESA-N	429.473	2.381	50	50	IEGA	
CCn1cc(Cl)c(C(=O)NNC(=O)[C@@H](C)Cn2nc(C)c(Br)c2C)n1	2785117	AVXJXPKQNMGNRX-QMMMGPOBSA-N	431.722	2.230	50	50	IEGA	
O=C(N[C@H](C(=O)N/N=C/c1ccc(O)cc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	13785048	PEMVRHOBWFSSQI-NFCNUSAFSA-N	441.447	2.250	50	50	IEGA	
O=C(N/N=C/c1cccc2ccccc12)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4210463	GETPFTUNGBAQLS-PCLIKHOPSA-N	430.464	2.401	50	50	IEGA	
COc1ccc(OCC(=O)N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)c(Br)c1	16134167	RAGOHCMCTOOQIQ-UHFFFAOYSA-N	449.217	2.217	50	50	IEGA	
CCn1ncc(NC(=S)NNC(=O)CCn2nc(C)c(Br)c2C)c1C	2802565	WVTFLUZVAAHRCT-UHFFFAOYSA-N	428.360	2.195	50	50	IEGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(OC)c(OC)cc2OC)cc1	4347115	MDZJSLBJYAKYDR-ZMOGYAJESA-N	429.473	2.381	50	50	IEGA	
COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Br)[C@H](Br)C(=O)O	4771136	MCBQYHRYIPDJSR-BDAKNGLRSA-N	426.017	2.154	50	50	IEGA	
O=C(Oc1ccc([N+](=O)[O-])c2cccnc12)c1cccc(S(=O)(=O)N2CCOCC2)c1	9489464	AWJDASPXYVBTOJ-UHFFFAOYSA-N	443.437	2.383	50	50	IEGA	
CN1N=C(C(=O)N2CCCC[C@H]2[C@@H](CNC(=O)CCl)Cc2ccccc2)CCC1=O	1875385915	FIBIAMXDYCHJPI-MJGOQNOKSA-N	432.952	2.190	50	50	IEGA	
O=C(CCSSc1ccccn1)NCCCCCC(=O)ON1C(=O)CCC1=O	72400510	QYEAAMBIUQLHFQ-UHFFFAOYSA-N	425.532	2.496	50	50	IEGA	in-vitro
Cc1cc(C)n(Cc2ccc(C(=O)NNC(=O)[C@@H](C)Cn3cc(Br)cn3)o2)n1	2786110	ZLAJNMQUCMOERW-NSHDSACASA-N	449.309	2.198	50	50	IEGA	
C[C@H]1CCCc2cc(C(=O)NCc3cccc(-n4cc(CNC(=O)CCl)nn4)c3)nn21	1875386091	IUEVWBUHLHOVFJ-AWEZNQCLSA-N	441.923	2.146	50	50	IEGA	
O=C(Cc1ccc(Br)cc1)Nc1cccc(C(=O)NNC(=O)[C@@H]2CCOC2)c1	792615822	RQCSUSOUQKKUSG-OAHLLOKOSA-N	446.301	2.428	50	50	IEGA	
O=C(N/N=C/c1ccc(/C=N/NC(=O)c2ccc(O)c(O)c2)cc1)c1ccc(O)c(O)c1	2743088	YIIUHSDZCIHNSR-ASIDMNOUSA-N	434.408	2.037	50	50	IEGA	
O=C(NNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)c1nnc2ccccc2n1	253421734	LRMXFEREATVCIX-UHFFFAOYSA-N	436.435	2.347	50	50	IEGA	
Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NNC(=O)[C@@H]2Cc3ccccc3O2)cc1	748280419	RYSLVJMOCLJJOU-QFIPXVFZSA-N	440.459	2.459	50	50	IEGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cccc(C(F)(F)F)c1	2082931203	RMKHCKRPKDBMAQ-CQSZACIVSA-N	439.415	2.397	50	50	IEGA	
O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	2519985	QKHXCBAGTMYNKK-FYJGNVAPSA-N	443.506	2.396	50	50	IEGA	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(OC)c(Cl)c2)[C@@H]2C(=O)OC(=O)[C@@H]21	221563891	QAFAAGPUTSPMMD-OZQHCQBDSA-N	429.856	2.463	50	50	IEGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)c(OC)c1OC	4209870	BDSPECAAXZSQPP-SRZZPIQSSA-N	441.469	2.320	50	50	IEGA	
C#CCN1C(=O)[C@@]2(C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)OC3)c2ccccc21	12361942	CGATWFAUMDVOGO-XMMPIXPASA-N	426.407	2.068	50	50	IEGA	
COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc2c(c1)OCCO2	2290120	JQFYFZREFVYLKH-LSHDLFTRSA-N	448.273	2.109	50	50	IEGA	
Cc1cccc(OCC(=O)NNC(=O)C2=NOC3(CCN(C(=O)OC(C)(C)C)CC3)C2)c1	170595905	HILAOMBCVFDZOY-UHFFFAOYSA-N	446.504	2.067	50	50	IEGA	
Cc1cnn(-c2ccc(S(N)(=O)=O)cc2NS(=O)(=O)c2cccc(CCl)c2)c1	253425629	VKCYCWYZQVKYCJ-UHFFFAOYSA-N	440.934	2.368	50	50	IEGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12C(=O)N(CC(=O)O)c1ccccc12	1087797	YVMJYSFFJGPXOS-DAOPMYJZSA-N	431.404	2.073	50	50	IEGA	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(OC)c(Cl)c2)[C@H]2C(=O)OC(=O)[C@H]21	250404791	QAFAAGPUTSPMMD-VDVULAQNSA-N	429.856	2.463	50	50	IEGA	
CSc1sccc1/C=N/NC(=O)c1nnn(-c2nonc2N)c1-c1ccccc1	22077335	SRWJYSRJPWFDRS-DJKKODMXSA-N	426.487	2.447	50	50	IEGA	
O=C(N/N=C1\C(=O)N(CN2CCCC2)c2ccc(Br)cc21)c1cccnc1	13387802	MOLBYIWJMJGAKS-XLNRJJMWSA-N	428.290	2.378	50	50	IEGA	
C[C@]1(C(=O)NNC(=O)[C@@]2(C)CC2(Br)Br)C[C@H]1Br	12384406	DIAHWIUTKFYPQO-HFHMMWAZSA-N	432.938	2.203	50	50	IEGA	
C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)COc1ccc(Cl)cc1Br	25581664	FEEYLWVBQZRBPI-CAOOACKPSA-N	431.634	2.173	50	50	IEGA	
O=C(CCl)NCc1cn([C@H]2CCCN(C(=O)[C@H]3COc4ccc(Cl)cc43)C2)nn1	1875386375	ORMAHIQVWFWAGR-HOCLYGCPSA-N	438.315	2.126	50	50	IEGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12C(=O)N(CC(=O)O)c1ccccc12	1087795	YVMJYSFFJGPXOS-SFDCACGMSA-N	431.404	2.073	50	50	IEGA	
CCCC(=O)N[C@@H](NC(=S)NNC(=O)c1ccccc1O)C(Cl)(Cl)Cl	2706910	OJDRBNSJTHQMQR-LBPRGKRZSA-N	427.741	2.114	50	50	IEGA	
C#CCOc1c(I)cc(/C=N/NC(=O)c2cccnc2)cc1OC	2913833	YGMMPXZXIFHDRJ-KEBDBYFISA-N	435.221	2.471	50	50	IEGA	
O=C(CCl)N[C@@H]1CN(C(=O)Cc2cccc3c2OCCO3)C[C@H]1c1ccccc1F	1875383566	ZIRYLNSPMOROBF-FUHWJXTLSA-N	432.879	2.489	50	50	IEGA	
CN1N=C(C(=O)N2CCCC[C@@H]2[C@H](CNC(=O)CCl)Cc2ccccc2)CCC1=O	1875385916	FIBIAMXDYCHJPI-PKOBYXMFSA-N	432.952	2.190	50	50	IEGA	
COc1cc(/C=N/NC(=O)CN2C[C@H](c3ccccc3)CC2=O)ccc1OC(=O)N(C)C	860591	BMBZXYVRLJREKK-QJTDOHDFSA-N	438.484	2.222	50	50	IEGA	
Cc1cc(C)n(Cc2ccc(C(=O)NNC(=O)[C@H](C)Cn3cc(Br)cn3)o2)n1	2786111	ZLAJNMQUCMOERW-LLVKDONJSA-N	449.309	2.198	50	50	IEGA	
COc1ccc(CCNC(=O)C(=O)N/N=C/c2ccc(Br)cc2)cc1OC	2900370	LLMICYBQZCKIFZ-WSDLNYQXSA-N	434.290	2.275	50	50	IEGA	
Cc1cc(C(=O)NNC(=O)c2ccc(CN3CCOCC3)cn2)c(C)n1-c1ccccc1	253421732	LIXGGABMMNJLGH-UHFFFAOYSA-N	433.512	2.396	50	50	IEGA	
COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(N)=C(C#N)[C@@H]1c1ccc(O)c(OC)c1	12419030	SDICQYYTAPRAMX-SFHVURJKSA-N	435.436	2.299	50	50	IEGA	
COc1cc(Br)cc(/C=N\NC(=O)[C@H]2C(=O)NC[C@@H]2c2ccccc2)c1O	16677602	KVOXPMGXJAQHDV-NFHBNPLMSA-N	432.274	2.143	50	50	IEGA	
CN1CCC(=NNC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)CC1	55433612	ZGHMHNMWFKCOKL-UHFFFAOYSA-N	430.530	2.443	50	50	IEGA	
CCN1C(=O)C(=NNC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@@H](C)C4)c2ccccc21	238937248	URPIYSVEOJKEBI-CYBMUJFWSA-N	449.536	2.470	50	50	IEGA	
COC(=O)[C@]1(Cc2ccccc2)N[C@H](c2ccc(OC)c(Cl)c2)[C@@H]2C(=O)OC(=O)[C@H]21	250404808	QAFAAGPUTSPMMD-WYADAEROSA-N	429.856	2.463	50	50	IEGA	
O=C(CI)NCCNc1cccc2c(S(=O)(=O)O)cccc12	1574050	ZMERMCRYYFRELX-UHFFFAOYSA-N	434.255	2.050	50	50	IEGA	in-vitro,metabolite
Cn1cc(C2=NO[C@H](C(=O)N[C@@H](CNC(=O)CCl)c3ccc4ccccc4c3)C2)cn1	1875385936	FVSIMPWHTAHNJK-PMACEKPBSA-N	439.903	2.279	50	50	IEGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c2[C@]12C(=O)N(CC(=O)O)c1ccccc12	718587	ZTDPCEGAUAJAAT-JOCHJYFZSA-N	431.383	2.019	50	50	IEGA	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	2906678	FSSIYXWLRCHSIC-HADWXUJASA-N	435.502	2.017	50	50	IEGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccc(C)cc2)sc(C(=O)N(C)C)c1C	17098987	KYCUSCFNNVHOEN-UHFFFAOYSA-N	434.543	2.485	50	50	IEGA	
COC(=O)[C@]1(Cc2ccccc2)N[C@@H](c2ccc(OC)c(Cl)c2)[C@@H]2C(=O)OC(=O)[C@@H]21	221563767	QAFAAGPUTSPMMD-QSNWEANLSA-N	429.856	2.463	50	50	IEGA	
CC(=O)Nc1ccc(/C(C)=N/NC(=O)c2nn(C)cc2I)cc1	12649177	HEMXBHIHBREACL-GIJQJNRQSA-N	425.230	2.137	50	50	IEGA	
COC(=O)c1c(NC(=S)NNC(=O)COc2ccc3c(c2)OCO3)sc(C)c1C	17101405	SJJFBHHSMKGYIH-UHFFFAOYSA-N	437.499	2.277	50	50	IEGA	
COc1ccc(/C=N/NC(=O)c2ccc(OC)c(OC)c2)cc1Cn1cnc([N+](=O)[O-])n1	19800550	ZQLVBWSYJHDKGH-LSHDLFTRSA-N	440.416	2.024	50	50	IEGA	
CCN1C(=O)C(=NNC(=O)Cn2cnc3sc4c(c3c2=O)CC[C@H](C)C4)c2ccccc21	238937249	URPIYSVEOJKEBI-ZDUSSCGKSA-N	449.536	2.470	50	50	IEGA	
CC1CCN(S(=O)(=O)c2cccc(C(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)c2)CC1	16320044	MPGFHMMOXMCRFJ-UHFFFAOYSA-N	446.485	2.090	50	50	IEGA	
COC(=O)CN1C(=O)/C(=N\NC(=O)CSc2nc3ccccc3s2)c2ccccc21	2542375	XVYFDVKNUJXVJB-NKFKGCMQSA-N	440.506	2.429	50	50	IEGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1ccc(F)cc1	4347500	SBWQROXOGCIRPK-AWQFTUOYSA-N	425.201	2.310	50	50	IEGA	
Cc1ccnc(NCc2cccc(C(=O)NN=c3nc(O)c4cnn(C(C)(C)C)c4[nH]3)c2)n1	1875258685	SIKFEJNJUHCTSL-UHFFFAOYSA-N	447.503	2.176	50	50	IEGA	
COc1ccccc1C(=O)NC(=S)NNC(=O)CCC(=O)Nc1ccccc1Cl	2551953	RCYXOVJSPGQQKG-UHFFFAOYSA-N	434.905	2.403	50	50	IEGA	
COc1ccc(/C=N/NC(=O)c2cc(Cl)ccc2O)cc1Cn1cnc([N+](=O)[O-])n1	25581738	KMOCLWAGPPTVSV-ODCIPOBUSA-N	430.808	2.366	50	50	IEGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1ccccc1C(F)(F)F	2082929037	CKXUAVRANRAYPB-LBPRGKRZSA-N	439.415	2.397	50	50	IEGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)c2ccccc21	718309	APEJYNASHRBKPL-RKNYENMMSA-N	445.431	2.162	50	50	IEGA	
CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2[C@@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	252695029	TYMIIMVBEWBJTR-BUNZCYNESA-N	437.128	2.264	50	50	IEGA	
COC(=O)[C@@]1(Cc2ccccc2)N[C@H](c2ccc(OC)c(Cl)c2)[C@@H]2C(=O)OC(=O)[C@@H]21	221563824	QAFAAGPUTSPMMD-IDVKNYFZSA-N	429.856	2.463	50	50	IEGA	
N#Cc1cccc(COc2ccc(NC(=O)C(=O)NNc3nc4ccccn4n3)cc2F)c1	792387054	AVOGCGBJCAQIKR-UHFFFAOYSA-N	445.414	2.401	50	50	IEGA	
CCC(C(=O)N/N=C/c1ccccc1[N+](=O)[O-])C(=O)N/N=C/c1ccccc1[N+](=O)[O-]	39959614	HKAZSTMGYHKGIO-HGEIODPWSA-N	426.389	2.130	50	50	IEGA	
Cn1cc(C(=O)NNc2cnccn2)c([C@H]2CCCN(C(=O)OCc3ccccc3)C2)n1	816173434	FGZIDNNANCQZCZ-KRWDZBQOSA-N	435.488	2.483	50	50	IEGA	
COc1ccccc1C(=O)Nc1ccccc1C(=O)N/N=C(\C)Cn1cnc([N+](=O)[O-])n1	25581725	HHWUINJCOWJHND-YDZHTSKRSA-N	437.416	2.253	50	50	IEGA	
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)c2ccccc21	1087788	HXLJNAMOSGLKND-DEOSSOPVSA-N	441.447	2.073	50	50	IEGA	
O=C(/C=C/c1ccco1)NCC(=O)NN=C1C(=O)N(Cc2ccccc2)c2ccccc21	252680162	WSBOJWUKNPDNPT-DNRLJHGLSA-N	428.448	2.476	50	50	IEGA	
COCc1nc(Cl)cc(NNC(=O)c2cc(S(C)(=O)=O)ccc2OC(C)C)n1	225698919	LREMVLDOSZNQOX-UHFFFAOYSA-N	428.898	2.224	50	50	IEGA	
Cc1cc(Cl)ccc1OCC(=O)NN=C1C(=O)N(CN2CCOCC2)c2ccccc21	245239935	HJVVDZWQBWBENG-UHFFFAOYSA-N	442.903	2.184	50	50	IEGA	
COc1c(NC(=O)[C@@H](Br)[C@H](Br)C(=O)O)cccc1[N+](=O)[O-]	1738240	UQBVFFNTRBMDCX-YUMQZZPRSA-N	426.017	2.154	50	50	IEGA	
CCC(C(=O)N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)N/N=C/c1cccc([N+](=O)[O-])c1	39959618	YSWGJOYBLUYTAO-HGEIODPWSA-N	426.389	2.130	50	50	IEGA	
C[C@]1(C(=O)N=[S@](C)(=O)C2CCN(C(=O)CCn3ccnc3)CC2)C[C@H]1Br	2332239128	XVALYAKAKCXCJU-HLDDKQQMSA-N	445.383	2.062	50	50	IEGA	
COc1nn([C@H](C)C(=O)NNC(=S)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-]	2853121	BGQNJIKLXWJBMM-MRVPVSSYSA-N	432.384	2.398	50	50	IEGA	
O=C(CCl)NCc1cn([C@@H]2CCCN(C(=O)[C@H]3COc4ccc(Cl)cc43)C2)nn1	1875386376	ORMAHIQVWFWAGR-ZBFHGGJFSA-N	438.315	2.126	50	50	IEGA	
COc1cc(OC)c(C=NNC(=O)c2nc3nc(C)cc(C)n3n2)cc1Br	252679900	SUISIOAGKYIRRQ-UHFFFAOYSA-N	433.266	2.285	50	50	IEGA	
O=C(N[C@H](C(=O)NN=Cc1ccccn1)c1nnc(O)c2ccccc12)c1ccccc1	252679229	JTGOJRKVDVQIFT-FQEVSTJZSA-N	426.436	2.352	50	50	IEGA	
O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1	15231480	OSVMUNCQRURAQO-SSDVNMTOSA-N	432.396	2.154	50	50	IEGA	
OC[C@H](Br)[C@H](Br)C[C@@H](Br)[C@H](Br)CO	216250826	YTBNGPBJPSPRCD-GBNDHIKLSA-N	447.787	2.415	50	50	IEGA	
COc1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)cc(I)c1O	15686086	AAAPTYCSDPLYSM-JXDHDYMSSA-N	428.226	2.208	50	50	IEGA	
COc1cc(/C=N/NC(=O)CN2C[C@@H](c3ccccc3)CC2=O)cc2sc(=O)oc12	1105983	YYWWMXNLDLQKFR-GTQIFZCBSA-N	425.466	2.329	50	50	IEGA	
COc1c(NC(=O)[C@H](Br)[C@H](Br)C(=O)O)cccc1[N+](=O)[O-]	1738236	UQBVFFNTRBMDCX-SFYZADRCSA-N	426.017	2.154	50	50	IEGA	
O=C(N[C@@H](CSSC[C@H](NC(=O)c1ccccc1)C(=O)O)C(=O)O)c1ccccc1	4995783	GUTXMPQWQSOAIY-HOTGVXAUSA-N	448.522	2.134	50	50	IEGA	biogenic,in-vitro
Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1c[nH]nc1-c1ccc(F)cc1	8846417	YEMCQDZMFLLHJY-PGGKNCGUSA-N	445.418	2.348	50	50	IEGA	
CCOC(=O)CN1C(=O)/C(=N/NC(=O)c2ccc(Br)cc2)c2ccccc21	16677574	OGYKNFIPDBPYSI-HEHNFIMWSA-N	430.258	2.493	50	50	IEGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2nn(C)cc2I)c(O)c1	675747	KDUSHNHBKOOQNJ-GIJQJNRQSA-N	441.273	2.340	50	50	IEGA	
COC(=O)c1c(NC(=S)NNC(=O)Cc2cccs2)sc(C(=O)N(C)C)c1C	19632342	TWUBYUUMASGDEU-UHFFFAOYSA-N	440.572	2.167	50	50	IEGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@]12C(=O)N(CC(=O)O)c1ccccc12	1087798	YVMJYSFFJGPXOS-MYODQAERSA-N	431.404	2.073	50	50	IEGA	
CON(C)C(=O)C[C@H](C[C@H](O)CO)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169834453	IMQWOQSRQMVEJT-PMACEKPBSA-N	445.632	2.085	50	50	IEGA	
CCC(C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	39959604	JBCHLXRFULZBAU-HGEIODPWSA-N	426.389	2.130	50	50	IEGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)OC3=C2C(=O)C[C@@H](c2ccco2)C3)c2ccccc21	12417622	APEJYNASHRBKPL-YEBMWUKDSA-N	445.431	2.162	50	50	IEGA	
O=C(NNC(=S)Nc1ccccc1)C1CCN(C[C@@H](O)COCc2ccccc2)CC1	3880694	FUCIMVVTKVNEMZ-OAQYLSRUSA-N	442.585	2.294	50	50	IEGA	
O=C1NC[C@@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cc2c(cc1Br)OCO2	8860915	PTJPWELXLPMEHL-GLJLNMJOSA-N	430.258	2.158	50	50	IEGA	
O=C(CN1CCN(Cc2ccccc2)CC1)N/N=C/c1cc(Br)ccc1O	19371951	DHCLBERZVVRAGZ-LPYMAVHISA-N	431.334	2.423	50	50	IEGA	
CCCC(=O)N[C@H](NC(=S)NNC(=O)c1ccccc1O)C(Cl)(Cl)Cl	2706908	OJDRBNSJTHQMQR-GFCCVEGCSA-N	427.741	2.114	50	50	IEGA	
O=C(COc1ccc(Cl)cc1Br)NNC(=S)NC(=O)c1ccco1	2868829	OBGVXTCWDIWHNR-UHFFFAOYSA-N	432.683	2.410	50	50	IEGA	
Cc1nc2ccccc2c(=O)n1-c1ccc(C(=O)NNC(=O)[C@H]2Cc3ccccc3O2)cc1	748280418	RYSLVJMOCLJJOU-JOCHJYFZSA-N	440.459	2.459	50	50	IEGA	
O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cc2c(cc1Br)OCO2	8860917	PTJPWELXLPMEHL-MCMJBXGBSA-N	430.258	2.158	50	50	IEGA	
O=C(O)C1CCC(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)CC1	245310070	HBBNWUBLLHBQLH-DLMZWJPTSA-N	449.139	2.408	50	50	IEGA	
C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O	57407777	NKUDGJUBIVEDTF-FYJGNVAPSA-N	437.905	2.221	50	50	IEGA	in-vitro
CCO[C@@H]1O[C@H](CI)[C@H]2O[C@@H](c3ccc(OC)cc3)OC[C@@]12O	71786700	UOWRDQKUOSZEOF-LJIZCISZSA-N	436.242	2.037	50	50	IEGA	
O=C(N[C@@H](C(=O)N/N=C/c1cccc(O)c1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	13785303	VCCMRIHYGAMKAX-PFRKPPGBSA-N	441.447	2.250	50	50	IEGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@@H]2[C@H](Br)[C@@H](Br)[C@H]12	254714396	IUNOPIYFNMVCFM-GAURVVSWSA-N	439.107	2.239	50	50	IEGA	
CCOC(=O)[C@H]1CCCN(S(=O)(=O)N(CCBr)C(=O)OC(C)(C)C)C1	14007429	FNHJLBDFJKVOOH-LBPRGKRZSA-N	443.360	2.138	50	50	IEGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1coc2ccccc2c1=O	43190539	NTNMIBLLNQQNKR-LSFURLLWSA-N	428.242	2.436	50	50	IEGA	
O=C(N[C@@H](C(=O)NN=Cc1ccc(O)cc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1	252624017	PEMVRHOBWFSSQI-OAQYLSRUSA-N	441.447	2.250	50	50	IEGA	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	866115	FNZDDJBKXMZKHR-UHFFFAOYSA-N	426.834	2.488	50	50	IEGA	
O=C(N/N=C/c1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4209722	QXAPLRVSQYLZSI-DHRITJCHSA-N	448.401	2.267	50	50	IEGA	
C[C@]1(C(=O)NNC(=O)[C@@]2(C)CC2(Br)Br)C[C@@H]1Br	2306105	DIAHWIUTKFYPQO-WLGLDCGKSA-N	432.938	2.203	50	50	IEGA	
CC(C)(C)OC(=O)N[C@H](CSSC[C@@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O	4534251	MHDQAZHYHAOTKR-NXEZZACHSA-N	440.540	2.324	50	50	IEGA	
O=C(N[C@H](CSSC[C@@H](NC(=O)c1ccccc1)C(=O)O)C(=O)O)c1ccccc1	4995790	GUTXMPQWQSOAIY-HZPDHXFCSA-N	448.522	2.134	50	50	IEGA	biogenic
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@]1(C)C(=O)NNC(=O)[C@H]1COc2ccccc2O1	253369729	HJXWFZVRBGNXQE-YVHKJVDXSA-N	433.505	2.447	50	50	IEGA	
Nc1nonc1C(=O)N/N=C/c1cc([N+](=O)[O-])c(N2CCCCC2)cc1N1CCCCC1	13563273	MAKFLEBJAZPJCO-LPYMAVHISA-N	442.480	2.305	50	50	IEGA	
O=C(CCl)NCc1cn([C@@H]2CCCN(C(=O)[C@@H]3COc4ccc(Cl)cc43)C2)nn1	1875386373	ORMAHIQVWFWAGR-GDBMZVCRSA-N	438.315	2.126	50	50	IEGA	
CCOC(=O)[C@@H]1CCCN(S(=O)(=O)N(CCBr)C(=O)OC(C)(C)C)C1	14007427	FNHJLBDFJKVOOH-GFCCVEGCSA-N	443.360	2.138	50	50	IEGA	
O=C(NNC(=O)[C@H]1CS[C@]2(c3ccccc3)CCC(=O)N12)c1cc(-c2ccco2)[nH]n1	1875254435	LXHDKIAKIWTEOB-IERDGZPVSA-N	437.481	2.022	50	50	IEGA	
O=C1NC[C@@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O	22170916	FVDVUKXAYNERGE-DKUKCOLRSA-N	447.245	2.043	50	50	IEGA	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN(C)NC(=O)OCc1ccccc1	25692952	SGMSLIIPVFFQGR-FQEVSTJZSA-N	438.484	2.141	50	50	IEGA	
COc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Br)o2)cc1OC	2867193	QGSQTTWCNMOHFY-UHFFFAOYSA-N	428.264	2.009	50	50	IEGA	
CCn1ncc(NC(=S)NNC(=O)c2cnn3c2N[C@@H](C)C[C@@H]3C(F)(F)F)c1C	2802240	RLLZJCBJFCKHLO-QPUJVOFHSA-N	430.460	2.347	50	50	IEGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4cccs4)c32)c2ccccc21	6498275	BLKORGUOTPEWTM-OAQYLSRUSA-N	433.449	2.030	50	50	IEGA	
O=C(N[C@@H](C(=O)N/N=C/c1ccccc1O)c1n[nH]c(=O)c2ccccc12)c1ccccc1	13785394	CGADYBGBMYSOSL-PFRKPPGBSA-N	441.447	2.250	50	50	IEGA	
O=C(CI)NCCNc1cccc2cccc(S(=O)(=O)O)c12	2242748	ZDIHEEHLFMMPKM-UHFFFAOYSA-N	434.255	2.050	50	50	IEGA	in-vitro
C[C@]1(C(=O)N=[S@](C)(=O)C2CCN(C(=O)CCn3ccnc3)CC2)C[C@@H]1Br	2332239130	XVALYAKAKCXCJU-SJUHQFKNSA-N	445.383	2.062	50	50	IEGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)ccc1OC(=O)N1CCOCC1	718357	PZXRNGYPDCJABY-SFHVURJKSA-N	439.424	2.006	50	50	IEGA	
CCn1cc(Cl)c(C(=O)NNC(=O)[C@H](C)Cn2nc(C)c(Br)c2C)n1	2785118	AVXJXPKQNMGNRX-MRVPVSSYSA-N	431.722	2.230	50	50	IEGA	
O=C(N/N=C1\C(=O)N(CN2CCCC2)c2ccc(Br)cc21)c1ccncc1	19790975	KOFVGCYKNCMTGZ-XLNRJJMWSA-N	428.290	2.378	50	50	IEGA	
Cc1sc(=O)n(CC(=O)N2CC[C@H](c3ccc(F)cc3)[C@@H](NC(=O)CCl)C2)c1C	1875383371	RCIXZSBKJDFGBY-SJORKVTESA-N	439.940	2.405	50	50	IEGA	
COc1cc(/C=N/NC(=O)CN2C[C@@H](c3ccccc3)CC2=O)ccc1OC(=O)N(C)C	860589	BMBZXYVRLJREKK-VQXFCIMOSA-N	438.484	2.222	50	50	IEGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@@H]2[C@H](Br)[C@H](Br)[C@H]12	254714391	IUNOPIYFNMVCFM-ARFNZGECSA-N	439.107	2.239	50	50	IEGA	
COc1cc(Br)cc(/C=N\NC(=O)[C@H]2C(=O)NC[C@H]2c2ccccc2)c1O	16677604	KVOXPMGXJAQHDV-JGSDHDRGSA-N	432.274	2.143	50	50	IEGA	
C[C@]1(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)CCn3ccnc3)CC2)C[C@H]1Br	2332239131	XVALYAKAKCXCJU-UVVOCLOQSA-N	445.383	2.062	50	50	IEGA	
COc1ccc(C(=O)Nc2nnc(CC(=O)NN=Cc3cccc(OC)c3O)s2)cc1	252320705	OCVGXJGRUPRQML-UHFFFAOYSA-N	441.469	2.206	50	50	IEGA	
O=C1NC[C@H](c2ccccc2)[C@H]1C(=O)N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O	22170906	FVDVUKXAYNERGE-JUYBRBHVSA-N	447.245	2.043	50	50	IEGA	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	6732229	FSSIYXWLRCHSIC-CNRHGSOZSA-N	435.502	2.017	50	50	IEGA	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@]1(C)C(=O)NNC(=O)[C@H]1COc2ccccc2O1	253369728	HJXWFZVRBGNXQE-DRSNIGMVSA-N	433.505	2.447	50	50	IEGA	
COc1c(NC(=O)[C@H](Br)[C@@H](Br)C(=O)O)cccc1[N+](=O)[O-]	1738242	UQBVFFNTRBMDCX-HTQZYQBOSA-N	426.017	2.154	50	50	IEGA	
O=C(CCCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc([N+](=O)[O-])cc1	1868795	AAXACTHSNRWYEX-ZIOPAAQOSA-N	426.389	2.274	50	50	IEGA	
C#CCN1C(=O)[C@]2(C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)OC3)c2ccccc21	12361945	CGATWFAUMDVOGO-DEOSSOPVSA-N	426.407	2.068	50	50	IEGA	
COc1cccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)c1	2553708	VEJDMHGXTNZCED-KEBDBYFISA-N	437.237	2.180	50	50	IEGA	
COc1c(NC(=O)[C@@H](Br)[C@@H](Br)C(=O)O)cccc1[N+](=O)[O-]	1738247	UQBVFFNTRBMDCX-JGVFFNPUSA-N	426.017	2.154	50	50	IEGA	
O=C1Oc2ccc([N+](=O)[O-])cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]2[C@H]2C[C@@H]3[C@@H](C(=O)O)[C@@H]12	245326486	KSKYMHXYFVXPIQ-JFGYVOOSSA-N	446.462	2.453	50	50	IEGA	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1	710828	TYESTKCJUCFNDW-UHFFFAOYSA-N	426.834	2.488	50	50	IEGA	
COc1ccccc1NC(=O)C(=N\Nc1ccc(C)cc1[N+](=O)[O-])/C(C)=N/NC(N)=O	25574579	BBBQSHSSCHPEDB-MFVKUJBQSA-N	427.421	2.363	50	50	IEGA	
CCn1ncc(NC(=S)NNC(=O)c2cnn3c2N[C@H](C)C[C@H]3C(F)(F)F)c1C	2802241	RLLZJCBJFCKHLO-PELKAZGASA-N	430.460	2.347	50	50	IEGA	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\NC(=O)c1ccc(I)cc1	15777377	QQIBVTSDDVEICQ-UHFFFAOYSA-N	436.165	2.286	50	50	IEGA	
CCn1ncc(Cl)c1C(=O)NNC(=O)[C@@H](C)Cn1nc(C)c(Br)c1C	2785150	CDYYOJLBAHSTAA-QMMMGPOBSA-N	431.722	2.230	50	50	IEGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1Cn1cc([N+](=O)[O-])cn1	2758913	VGPORZABPUCFFS-SFHVURJKSA-N	435.396	2.328	50	50	IEGA	
O=C(NCCCc1nc(-c2ccccc2)no1)NNC(=O)c1cncn1-c1ccccc1	1875319924	YOKDMAKKARZNEP-UHFFFAOYSA-N	431.456	2.499	50	50	IEGA	
COc1ccc(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1Cl	2082943339	IHJJJQDEPJRDBI-CYBMUJFWSA-N	435.889	2.040	50	50	IEGA	
COc1cc(/C=N/NC(=O)CN2C[C@H](c3ccccc3)CC2=O)cc2sc(=O)oc12	1105985	YYWWMXNLDLQKFR-WPZNHYQYSA-N	425.466	2.329	50	50	IEGA	
CN1N=C(C(=O)N2CCCC[C@H]2[C@H](CNC(=O)CCl)Cc2ccccc2)CCC1=O	1875385913	FIBIAMXDYCHJPI-HKUYNNGSSA-N	432.952	2.190	50	50	IEGA	
COc1nn([C@@H](C)C(=O)NNC(=S)Nc2ccccc2C(F)(F)F)cc1[N+](=O)[O-]	2853120	BGQNJIKLXWJBMM-QMMMGPOBSA-N	432.384	2.398	50	50	IEGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cc2ccccc2[nH]c1=O	2532141	FRPOTCCKULYBFZ-LSHDLFTRSA-N	427.258	2.171	50	50	IEGA	
O=C1Oc2ccc([N+](=O)[O-])cc2[C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@H]2[C@H]2C[C@@H]3[C@@H](C(=O)O)[C@@H]12	245326492	KSKYMHXYFVXPIQ-WBUYNGRZSA-N	446.462	2.453	50	50	IEGA	
Cc1ccc[n+]([C@@H]2[C@@H](c3cccnc3)C(C#N)=C(C(=C=N)C#N)N[C@@]2(O)c2cccnc2)c1	144241593	GYDUJASEHDIYQO-ICDZXHCJSA-N	434.483	2.322	50	50	IEGA	
O=C(CCl)NC[C@]1(c2ccccc2)C[C@@H](NC(=O)Cn2c(=O)oc3ccccc32)C1	1875383153	JCACBRVFSUSZAN-MIRVZWSXSA-N	427.888	2.166	50	50	IEGA	
COc1ccc(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)C(=O)C(C#N)=C2C)cc1Cl	2082943340	IHJJJQDEPJRDBI-ZDUSSCGKSA-N	435.889	2.040	50	50	IEGA	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)c2cccc(Br)c2)c2ccccc21	2542380	DEIJBWPMQAOOLA-FXBPSFAMSA-N	430.258	2.493	50	50	IEGA	
O=C(O)C1CCC(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)CC1	245310069	HBBNWUBLLHBQLH-DALYPORJSA-N	449.139	2.408	50	50	IEGA	
O=C1Oc2ccc([N+](=O)[O-])cc2[C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@@H]([C@H]1[C@@H]4C(=O)O)[C@@H]32	245326488	KSKYMHXYFVXPIQ-STDCODIRSA-N	446.462	2.453	50	50	IEGA	
CCn1ncc(Cl)c1C(=O)N/N=C/C(Br)=C(\Br)C(=O)O	2781855	SIGWCYRIOPCVED-ZHKIXZPMSA-N	428.468	2.358	50	50	IEGA	
CCn1ncc(NC(=S)NNC(=O)c2ccc(Cn3nc(C)c([N+](=O)[O-])c3C)o2)c1C	2802612	IJAWUOQDEOYOJK-UHFFFAOYSA-N	446.493	2.206	50	50	IEGA	
O=C(N/N=C/c1ccc(/C=N/NC(=O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1	2848943	GNITWRJZRGPYKV-ASIDMNOUSA-N	434.408	2.037	50	50	IEGA	biogenic,in-vitro
O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)NNc1ccc(-n2ccnc2)nn1	805097637	VEVMBZLRDWIXIB-UHFFFAOYSA-N	425.840	2.235	50	50	IEGA	
O=C(N[C@H](C(=O)N/N=C/c1ccccc1O)c1n[nH]c(=O)c2ccccc12)c1ccccc1	13785392	CGADYBGBMYSOSL-NFCNUSAFSA-N	441.447	2.250	50	50	IEGA	
Cc1nnc(SCC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)n1-c1ccccc1	4231381	ISZXXIPYYWSILI-SRZZPIQSSA-N	425.470	2.282	50	50	IEGA	
COc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2I)cc1	4347403	JNQWCEPMJNZFBQ-KEBDBYFISA-N	437.237	2.180	50	50	IEGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(F)cc1	43761059	CFISWDYCQYLYDC-FOKLQQMPSA-N	432.249	2.480	50	50	IEGA	
O=C(NNc1nc(-c2ccncc2)no1)c1ccc(S(=O)(=O)N2CCCCC2)cc1	728073857	VNXJPVDDWRXVCZ-UHFFFAOYSA-N	428.474	2.063	50	50	IEGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4209617	MJIRJRAASDKNOK-MFKUBSTISA-N	446.463	2.107	50	50	IEGA	
O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NNC(=O)c1ccncc1	13571397	DYFTUYGLEOOKPK-PTNGSMBKSA-N	430.486	2.273	50	50	IEGA	
O=C(O)COc1ccccc1/C=N/NC(=O)CN1CCN(Cc2ccccc2Cl)CC1	22924842	XWHMSSLHPDGWCB-ZMOGYAJESA-N	444.919	2.071	50	50	IEGA	
CC(C)(C)OC(=O)N1CCOc2cc(CNC(=O)NN=c3nc4ccccn4[nH]3)ccc21	1875353385	QUFOZXCFZZBUNH-UHFFFAOYSA-N	439.476	2.111	50	50	IEGA	
O=C(O)C1CCC(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)CC1	245310072	HBBNWUBLLHBQLH-XIDDLJTPSA-N	449.139	2.408	50	50	IEGA	
O=C1NC[C@H](c2ccccc2)[C@@H]1C(=O)N/N=C\c1cc2c(cc1Br)OCO2	8860920	PTJPWELXLPMEHL-JHUHVHRHSA-N	430.258	2.158	50	50	IEGA	
O=C(NNC(=O)[C@H]1CS[C@@]2(c3ccccc3)CCC(=O)N12)c1cc(-c2ccco2)[nH]n1	1875254436	LXHDKIAKIWTEOB-IIBYNOLFSA-N	437.481	2.022	50	50	IEGA	
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(C)cc4)c32)c2ccccc21	718474	ATHRCKKGWBOPPH-DEOSSOPVSA-N	441.447	2.277	50	50	IEGA	
C[C@@]1(C(=O)NNC(=O)[C@@]2(C)C[C@H]2Br)CC1(Br)Br	12384404	DIAHWIUTKFYPQO-YRZRMSQOSA-N	432.938	2.203	50	50	IEGA	
Cn1cc(I)c(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)n1	696017	GPRJVYKVPZSYJN-AYSLTRBKSA-N	432.605	2.171	50	50	IEGA	
O=C(CCl)NCC1(c2ccccc2)CCN(C(=O)C(=O)NCc2ccc(F)cc2)CC1	1875386224	LILIRWGRXZYJSS-UHFFFAOYSA-N	445.922	2.357	50	50	IEGA	
COc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc(I)c1O	15686081	AAAPTYCSDPLYSM-JVOXIWMLSA-N	428.226	2.208	50	50	IEGA	
COc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](Br)[C@H](Br)C(=O)O	4771137	MCBQYHRYIPDJSR-IUCAKERBSA-N	426.017	2.154	50	50	IEGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2c(O)ccc3ccccc23)cc(OC)c1OC	3144642	QGBVZJKRGCKDKQ-BRJLIKDPSA-N	437.452	2.451	50	50	IEGA	
COC(=O)CN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccc(C)cc4)c32)c2ccccc21	718473	ATHRCKKGWBOPPH-XMMPIXPASA-N	441.447	2.277	50	50	IEGA	
CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCBr	83253996	CFAPOEDUPYZKFH-UHFFFAOYSA-N	429.348	2.196	50	50	IEGA	in-vitro
C#CCN1C(=O)[C@@]2(C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)OC3)c2ccccc21	12361958	QPUJFHGWNGRETO-XMMPIXPASA-N	426.407	2.068	50	50	IEGA	
COc1ccc(C(=O)N/N=C2\C(=O)N(CN(C)C)c3ccc(Br)cc32)cc1	19790949	DVTWZZAKIGPJGV-FXBPSFAMSA-N	431.290	2.458	50	50	IEGA	
C#CCN1C(=O)[C@]2(C(C#N)=C(N)N(c3cccc(F)c3)C3=C2C(=O)OC3)c2ccccc21	12361961	QPUJFHGWNGRETO-DEOSSOPVSA-N	426.407	2.068	50	50	IEGA	
C[C@H]1CCCN(c2ccc(C(=O)NNC(=O)[C@H]3COc4ccccc4O3)cc2[N+](=O)[O-])C1	241515506	OFWUNYKKFNQZBH-VBKZILBWSA-N	440.456	2.432	50	50	IEGA	
Cc1cc(C)n(CC(=O)N[C@@H](CNC(=O)CCl)c2ccc3ccccc3c2)c(=O)n1	1875386197	KZOHNYKGXVLHRH-IBGZPJMESA-N	426.904	2.226	50	50	IEGA	
CCn1c(SCC(=O)N/N=C/c2ccncc2)nnc1-c1cc(C(F)(F)F)n(C)n1	2743727	DSIGYUQMLBCMPK-LSFURLLWSA-N	438.439	2.355	50	50	IEGA	
COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](Br)[C@@H](Br)C(=O)O	4771138	MCBQYHRYIPDJSR-RKDXNWHRSA-N	426.017	2.154	50	50	IEGA	
CC(C)(C)OC(=O)N[C@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O	4534249	MHDQAZHYHAOTKR-AOOOYVTPSA-N	440.540	2.324	50	50	IEGA	
O=C(CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S)NNC(=O)c1cccnc1	1211252	AZUONXLTKCRCBR-GDNBJRDFSA-N	430.486	2.273	50	50	IEGA	
CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2[N+](=O)[O-])cc1	2871619	ZPFFRTYGVYXZNE-UHFFFAOYSA-N	429.458	2.139	50	50	IEGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1Cn1cc([N+](=O)[O-])cn1	2758914	VGPORZABPUCFFS-GOSISDBHSA-N	435.396	2.328	50	50	IEGA	
COC(=O)[C@@]1(Cc2ccccc2)N[C@@H](c2ccc(OC)c(Cl)c2)[C@@H]2C(=O)OC(=O)[C@@H]21	221563712	QAFAAGPUTSPMMD-QLDGJZPUSA-N	429.856	2.463	50	50	IEGA	
CC(C)(C)OC(=O)N[C@@H](CSSC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C(=O)O	4534248	MHDQAZHYHAOTKR-UWVGGRQHSA-N	440.540	2.324	50	50	IEGA	
CCn1ncc(Cl)c1C(=O)NNC(=O)[C@H](C)Cn1nc(C)c(Br)c1C	2785151	CDYYOJLBAHSTAA-MRVPVSSYSA-N	431.722	2.230	50	50	IEGA	
C[C@]1(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)CCn3ccnc3)CC2)C[C@@H]1Br	2332239129	XVALYAKAKCXCJU-QAPORCKPSA-N	445.383	2.062	50	50	IEGA	
COc1ccc2c(c1)/C(=N/NC(=O)[C@@]1(C)CC1(Br)Br)C(=O)N2	17097335	ZXKGAFAMSYKEIY-CYBMUJFWSA-N	431.084	2.364	50	50	IEGA	
O=C(NNC(=S)Nc1ccccc1)C1CCN(C[C@H](O)COCc2ccccc2)CC1	3880695	FUCIMVVTKVNEMZ-NRFANRHFSA-N	442.585	2.294	50	50	IEGA	
Cn1cc(C2=NO[C@@H](C(=O)N[C@@H](CNC(=O)CCl)c3ccc4ccccc4c3)C2)cn1	1875385938	FVSIMPWHTAHNJK-VQTJNVASSA-N	439.903	2.279	50	50	IEGA	
COc1cc(/C=N/NC(=O)c2cc(Br)ccc2OC)ccc1OCC(N)=O	1080333	OWTKVSSWNLBYPC-ZVBGSRNCSA-N	436.262	2.094	50	50	IEGA	
COC(=O)CN1C(=O)[C@]2(C(C#N)=C(N)OC3=C2C(=O)C[C@H](c2ccco2)C3)c2ccccc21	718310	APEJYNASHRBKPL-RZFZLAGVSA-N	445.431	2.162	50	50	IEGA	
OC[C@H](Br)[C@@H](Br)C[C@@H](Br)[C@@H](Br)CO	2143516	YTBNGPBJPSPRCD-VZFHVOOUSA-N	447.787	2.415	50	50	IEGA	
COc1cc(Br)cc(/C=N\NC(=O)[C@@H]2C(=O)NC[C@H]2c2ccccc2)c1O	16677605	KVOXPMGXJAQHDV-RNGJLIOKSA-N	432.274	2.143	50	50	IEGA	
COC(=O)C1=C(C(=O)OC)N(c2ccccc2)C(N)=C(C#N)[C@H]1c1ccc(O)c(OC)c1	12419027	SDICQYYTAPRAMX-GOSISDBHSA-N	435.436	2.299	50	50	IEGA	
O=C(N/N=C/c1c(Sc2ncccn2)nc2ccccn2c1=O)c1cccc([N+](=O)[O-])c1	1874088	UYLVODRGSJINRE-FSJBWODESA-N	447.436	2.308	50	50	IEGA	
COc1ccc(/C=N/NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1Cn1cnc([N+](=O)[O-])n1	25581775	SZBGZUBNXDFDBT-ZVBGSRNCSA-N	439.388	2.224	50	50	IEGA	
COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(C)cc2C)ccc1OCC(N)=O	8780665	AYSWETYCVAFGSA-WYMPLXKRSA-N	426.473	2.045	50	50	IEGA	
O=C(NNS(=O)(=O)c1cccc2cccnc12)C(O)(c1ccccc1)c1ccccc1	825223	JENOSBVRIQZBMR-UHFFFAOYSA-N	433.489	2.480	50	50	IEGA	
O=C(O)c1ccc(S(=O)(=O)NNC(=O)c2cc3ccccc3[nH]2)c(OC(F)(F)F)c1	2325824756	PCPQLJANODSVBN-UHFFFAOYSA-N	443.359	2.388	50	50	IEGA	
Cc1ccc2nc(COc3ccccc3C(=O)NNc3nc(O)c4cnn(C)c4n3)cn2c1	770974713	PVUKEXYSARBLRT-UHFFFAOYSA-N	444.455	2.361	50	50	IEGA	
O=C1Oc2ccc([N+](=O)[O-])cc2[C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@@H]([C@H]1[C@@H]4C(=O)O)[C@H]23	245326490	KSKYMHXYFVXPIQ-VABQOHJCSA-N	446.462	2.453	50	50	IEGA	
Cn1cc(C2=NO[C@@H](C(=O)N[C@H](CNC(=O)CCl)c3ccc4ccccc4c3)C2)cn1	1875385939	FVSIMPWHTAHNJK-WOJBJXKFSA-N	439.903	2.279	50	50	IEGA	
Cn1cc(C(=O)NNc2cnccn2)c([C@@H]2CCCN(C(=O)OCc3ccccc3)C2)n1	816173435	FGZIDNNANCQZCZ-QGZVFWFLSA-N	435.488	2.483	50	50	IEGA