smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(/C=N\NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)c(O)c1	12362600	VJDCCYQKOQZICI-PHZXFRFISA-N	362.385	3.144	50	50	FGGA	
CCCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccncc3)[nH]n2)cc1	9012735	RBULXCQLHRWBBC-HYARGMPZSA-N	363.421	3.415	50	50	FGGA	
C/C(CC(=O)Nc1ccccn1)=N\NC(=O)Cc1cccc2ccccc12	100547125	ABPKXRVOOLUBLZ-BUVRLJJBSA-N	360.417	3.298	50	50	FGGA	
O=C(CCl)NCC1(c2nc(-c3ccccc3)cs2)CCOCC1	1875367587	SIXIRKCIBSFJER-UHFFFAOYSA-N	350.871	3.213	50	50	FGGA	
CCC(CC)=NNC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	5016406	DNKFLJFKHRDLQO-UHFFFAOYSA-N	373.478	3.174	50	50	FGGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cc(Cl)ccc2O)cc1Cl	4260787	UTHOCFXPMHZHDE-UFWORHAWSA-N	366.204	3.096	50	50	FGGA	
N#CC(C#N)=Cc1ccc(N2CCN(Cc3ccccc3)CC2)c([N+](=O)[O-])c1	52537420	UMPRYWUQSMTIEH-UHFFFAOYSA-N	373.416	3.348	50	50	FGGA	
O=C(NNC(=O)c1ccccc1Br)c1cccc(Cl)c1	1230023	AHGMTMVXQPAUJV-UHFFFAOYSA-N	353.603	3.177	50	50	FGGA	
O=C(N/N=C/C(Br)=C/c1ccccc1)[C@H](O)c1ccccc1	4953153	OBKOJJWAUFNEQD-FMNVGAIOSA-N	359.223	3.258	50	50	FGGA	
CCOc1ccccc1-c1cc(C(=O)N/N=C(\C)c2ccccc2O)[nH]n1	9069728	FCRFBZVWPANYAT-FYJGNVAPSA-N	364.405	3.335	50	50	FGGA	
C[C@@H](Cl)C(=O)N[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1	1875363961	FYMDFOGHUWYSAQ-MLGOLLRUSA-N	365.260	3.441	50	50	FGGA	
C[C@@H]1CN(C2CCN(Cc3ccc(OCCCCl)cc3)CC2)CCO1	225513903	UNDUGAVWFIJVRT-QGZVFWFLSA-N	366.933	3.379	50	50	FGGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1	2568466	YQTRQAQZEDIHEO-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1	1211858	FDAPRYCWYHFAOE-UHFFFAOYSA-N	360.822	3.117	50	50	FGGA	
CCc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)N3CCOCC3)c2C)cc1	15745766	YQCLCFOPZOERKO-ZHZULCJRSA-N	363.461	3.422	50	50	FGGA	
CC(C)c1ccc([C@@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1	705034	IGBAROISQSVUQE-VQTJNVASSA-N	357.461	3.165	50	50	FGGA	
O=C(CCl)Nc1c(Br)cc(Br)cc1[N+](=O)[O-]	25560838	HZXBENPEYCNNCB-UHFFFAOYSA-N	372.400	3.297	50	50	FGGA	
CCCOc1cccc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1	15934146	PENOKHTVSLJGCZ-CIAFOILYSA-N	350.374	3.346	50	50	FGGA	
O=C(N/N=C/c1ccncc1)c1ccn(Cc2ccc(Cl)cc2Cl)n1	1209758	BZEHQOHUFWVTLT-UFFVCSGVSA-N	374.231	3.397	50	50	FGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1c(C)cc(C)c([N+](=O)[O-])c1C	713773	LJGJRFROXKIJQI-MRXNPFEDSA-N	371.393	3.165	50	50	FGGA	
CC(C)OC(=O)CSC1=C(C#N)[C@H](c2ccco2)C2=C(CCCC2=O)N1	2220408	QAZSZOBRUOCVHE-QGZVFWFLSA-N	372.446	3.393	50	50	FGGA	
O=C(N/N=C1\[C@H]2[C@@H]3C[C@@H]4[C@H]5[C@@H]3[C@@H]1[C@@H]([C@@H]5Br)[C@H]42)Nc1ccccc1	257347326	FBZBNONCKRZHGH-HRASDLKUSA-N	372.266	3.315	50	50	FGGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C\c1cc([N+](=O)[O-])ccc1O	4956156	NHUWTKSWLADREO-JMIUGGIZSA-N	371.393	3.261	50	50	FGGA	
CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(N)=O)cc2)cc1	2520077	RJHNONLOAKCNTL-FYJGNVAPSA-N	355.394	3.087	50	50	FGGA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(C)c2)C(C#N)=C(N)O1	22779624	RACZIXOTHDUSTR-QGZVFWFLSA-N	356.422	3.429	50	50	FGGA	
CC(C)(C)OC(=O)N1CCC[C@H](N(CC(F)(F)F)C(=O)CCl)C1	1875375124	RPSYKRVCPCUEAI-JTQLQIEISA-N	358.788	3.016	50	50	FGGA	
Cc1c(C(=O)NNC(=O)Nc2ccc([N+](=O)[O-])cc2)oc2ccccc12	5041841	AKRPDAHAWAGBMC-UHFFFAOYSA-N	354.322	3.116	50	50	FGGA	
COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccccc3OC)n[nH]2)cc1	5402879	IWWTYCXLIKQBII-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)COc1ccc(C)cc1	4989705	BANYUMBDTLCHFA-NYRKXZQYSA-N	352.390	3.308	50	50	FGGA	
N#C/C(=C\c1ccc(N2CCOCC2)o1)C(=O)Nc1cccc(Cl)c1	1196723	NWRSDCJHGOCXPE-JLHYYAGUSA-N	357.797	3.315	50	50	FGGA	
COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1	5402527	LQWHTATXLGWKCM-CIAFOILYSA-N	352.369	3.378	50	50	FGGA	
O=C(NNC(=S)Nc1ccc(Br)cc1)c1ccccc1	5799794	ZBKOXBDJKHGGQL-UHFFFAOYSA-N	350.241	3.081	50	50	FGGA	
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C/c1cc(Br)c(O)cc1O	245377175	IHVAGGMSWGNIES-HPXFUBAHSA-N	367.243	3.137	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c(O)c1	1207554	MNWFAPVKONPZDR-RGVLZGJSSA-N	351.362	3.128	50	50	FGGA	
Cc1ccc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1	2541779	DSKRNVOZFJNKMV-GOSISDBHSA-N	350.466	3.208	50	50	FGGA	
Cc1cc(Br)c2c(c1)C[C@@H](CI)O2	1775956531	KYVJQNVQPANWIY-QMMMGPOBSA-N	352.997	3.496	50	50	FGGA	
COc1ccc(OC)c([C@H]2C(C#N)=C(N)OC(c3ccccc3)=C2C#N)c1	689409	VGFLYAXYKWDWEY-LJQANCHMSA-N	359.385	3.446	50	50	FGGA	
Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc3c(c1)OCO3)C(C#N)=C(N)O2	755106	BAGACSWTXUDNOS-LJQANCHMSA-N	372.384	3.128	50	50	FGGA	
CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1	1070186	RTGCXDRSDLBLCL-QGZVFWFLSA-N	360.369	3.410	50	50	FGGA	
CC1=C[C@@H](Br)[C@H]2C[C@@]1(C)CN2S(=O)(=O)c1ccccc1	101137644	IGIUNICLDOIAAT-KFWWJZLASA-N	356.285	3.179	50	50	FGGA	
CC(=O)Nc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)cc1	5562695	GSDVCNRBIRLUPB-KRWDZBQOSA-N	371.400	3.253	50	50	FGGA	
O=C(Cn1c(=O)sc2cccc(Cl)c21)Oc1ccc([N+](=O)[O-])cc1	5716558	VKBANZXVGYIQGI-UHFFFAOYSA-N	364.766	3.230	50	50	FGGA	
O=C(NNC(=S)NCc1ccco1)C(c1ccccc1)c1ccccc1	2209650	VWSANQBKJJFTSZ-UHFFFAOYSA-N	365.458	3.107	50	50	FGGA	
CC(C)c1ccc(OCC(=O)N/N=C/c2cc3ccccc3[nH]c2=O)cc1	4229138	GYMYCLLSZCLNRG-WSDLNYQXSA-N	363.417	3.181	50	50	FGGA	
CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(Cl)cc3)[C@H]2C1	19794110	CHYZXTFGWSBQKZ-ZWKOTPCHSA-N	363.852	3.085	50	50	FGGA	
O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)C(Cl)Cl	2876348	NLJBZABDYVBFSS-UHFFFAOYSA-N	365.282	3.040	50	50	FGGA	
COCc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OC	648611	AQQJNUYRPSYIBL-SFHVURJKSA-N	368.433	3.292	50	50	FGGA	
Cc1ccc2c(c1Br)/C(=N/NC(=O)Nc1ccccc1)C(=O)N2	18102163	DYJUMXAHEIHQHQ-UHFFFAOYSA-N	373.210	3.235	50	50	FGGA	
COc1ccc(OC)c([C@@H]2C(C#N)=C(N)OC(c3ccccc3)=C2C#N)c1	689408	VGFLYAXYKWDWEY-IBGZPJMESA-N	359.385	3.446	50	50	FGGA	
CCOc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc1	1427790	VRJYAUGJUZAFKG-SFHVURJKSA-N	373.412	3.155	50	50	FGGA	
CCC(=NNC(=O)CCC(=O)Nc1ccccc1OC)c1ccccc1	245240939	VIMMQUVEANYKEL-UHFFFAOYSA-N	353.422	3.344	50	50	FGGA	
CC(/C=N/NC(=O)CSc1nc2ccccc2n1C)=C\c1ccco1	12362163	VOXZZYNZOIIPRV-MINACNRQSA-N	354.435	3.464	50	50	FGGA	
O=C(N/N=C/c1ccc(Br)c([N+](=O)[O-])c1)c1cccs1	1208533	HRXMIIGDXJULHV-VGOFMYFVSA-N	354.185	3.183	50	50	FGGA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=O)c2cccnc2)cc1	4210812	BKWDVNPZNYJCER-OQJVKWLYSA-N	371.396	3.464	50	50	FGGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)[nH]n2)cc1OC	5352226	URDMTPNTNACUQR-VXLYETTFSA-N	370.434	3.228	50	50	FGGA	
Cc1cc2ccccc2nc1NNC(=O)[C@@H]1CC(c2cccc(F)c2)=NO1	777477225	HOMHTAKJFVIAMB-SFHVURJKSA-N	364.380	3.319	50	50	FGGA	
Cc1sc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]	792571	OHWYOZBFIGHFCU-CQSZACIVSA-N	359.407	3.416	50	50	FGGA	
O=C(COc1cccc2ccccc12)NNC(=O)Cc1ccc(Cl)cc1	1199729	RPTYZUHNTCILGV-UHFFFAOYSA-N	368.820	3.262	50	50	FGGA	
CCOC(=O)CSC1=C(C#N)[C@H](c2cccc3ccccc23)CC(=O)N1	2361539	KURSWRSZBRPKBO-INIZCTEOSA-N	366.442	3.475	50	50	FGGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)c1	3061059	PTWJPYRXBQGTQC-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
O=C(CSc1ccc2ccccc2n1)N/N=C/c1ccc2c(c1)OCO2	704588	WKXPGENCMCKNBZ-KEBDBYFISA-N	365.414	3.206	50	50	FGGA	
CCOC(=O)C/C(C)=N/NC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1	4950248	XJYJXAKCVGMKAK-LKZQPVPRSA-N	364.445	3.438	50	50	FGGA	
COc1ccc(CNC(=O)C(=O)NN=C2CCC(C(C)(C)C)CC2)cc1	5052825	LPGOFYCCBFXPMR-UHFFFAOYSA-N	359.470	3.020	50	50	FGGA	
O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1ccc(O)cc1O	2566708	MPVBXJJZRAXJDY-LPYMAVHISA-N	362.385	3.441	50	50	FGGA	
O=C(Cc1cccc([N+](=O)[O-])c1)N/N=C/c1ccc(Br)cc1	252495044	OLPGFNNBEFYCHA-LICLKQGHSA-N	362.183	3.050	50	50	FGGA	
CC(C)(C)c1[nH]nc2c1[C@@H](c1cc3c(cc1Cl)OCO3)C(C#N)=C(N)O2	1126000	IWKFTHYRONNXLP-ZDUSSCGKSA-N	372.812	3.307	50	50	FGGA	
COc1ccc(C(=O)N/N=C/c2cc(Br)ccc2F)cc1	1191548	MXRKMLWPPKRXND-GIJQJNRQSA-N	351.175	3.361	50	50	FGGA	
CCn1c(=O)c(C(=O)N/N=C/c2cccc(Cl)c2)c(O)c2ccccc21	102264867	HHLOWWQQUQGQHL-SRZZPIQSSA-N	369.808	3.144	50	50	FGGA	
Cc1cc(C)cc(NC(=O)NNC(=O)COc2ccc(Cl)c(C)c2)c1	8335730	MNPKCOBRTCWYDL-UHFFFAOYSA-N	361.829	3.497	50	50	FGGA	
C[C@H](Cl)C(=O)N1CCC[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1	1875380402	NWSPOYIUZSMFPO-GWCFXTLKSA-N	362.779	3.054	50	50	FGGA	
O=C(N/N=C/c1ccccc1)c1ccccc1I	830305	IVDDXACWJWQJMV-MHWRWJLKSA-N	350.159	3.055	50	50	FGGA	
CCCCNC(=O)NNC(=O)c1ccc(COc2ccccc2Cl)o1	6648977	YZPSVWAMDDRWGP-UHFFFAOYSA-N	365.817	3.256	50	50	FGGA	
CC(C)c1n[nH]c2c1[C@@H](c1c[nH]nc1-c1ccc(F)cc1)C(C#N)=C(N)O2	8566999	QWDVBNAMGHVFSN-CQSZACIVSA-N	364.384	3.280	50	50	FGGA	
COc1ccc(C=NNC(=O)Cn2c(C)cc3ccccc32)cc1OC	254625651	ZUXPMHSSTKYEPH-UHFFFAOYSA-N	351.406	3.117	50	50	FGGA	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(OC)c2)C(C#N)=C(N)O1	729218	YTDBRICSKDPWNN-KRWDZBQOSA-N	372.421	3.129	50	50	FGGA	
C/C(=N\NC(=O)c1ccc2nc[nH]c2c1)c1ccc(Br)cc1	4864332	XUZIGYCZZQKFNI-KEBDBYFISA-N	357.211	3.479	50	50	FGGA	
Cc1cc(C(=O)NNC(=S)N[C@@H](C)c2ccccc2)c2ccccc2n1	8682524	CLSFCARTCOTXFJ-AWEZNQCLSA-N	364.474	3.413	50	50	FGGA	
Cn1c2ccccc2c2cc(C(=O)NNC(=O)Cc3cccs3)sc21	1406172	IFPPLTCUHOLYKS-UHFFFAOYSA-N	369.471	3.458	50	50	FGGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(F)cc1	3148412	GVJCEZZBWRYUPM-UFWORHAWSA-N	354.168	3.221	50	50	FGGA	
O=C(COc1ccc(-c2ccccc2)cc1)NNC(=O)NC1CCCCC1	1117611	PXOTXMOWDUVBTN-UHFFFAOYSA-N	367.449	3.396	50	50	FGGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Br)c(C)s1	1022106	UDSDKGYEFLVWBH-LBPRGKRZSA-N	369.240	3.074	50	50	FGGA	
CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NNc1ccccc1F	245904488	BTRFBBGRKKDHEX-YXAMBPQSSA-N	363.433	3.208	50	50	FGGA	
COc1cc(/C=N/NC(=O)Cc2cccc3ccccc23)cc(OC)c1O	1198967	FORQYHOMBSFMBG-LPYMAVHISA-N	364.401	3.255	50	50	FGGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(N)=O)cc1	2530337	OVMBEYSZSDSLCN-WSDLNYQXSA-N	363.373	3.070	50	50	FGGA	
CCCOC(=O)CSC1=C(C#N)[C@H](c2ccccc2Cl)CC(=O)N1	9087479	HHPQZZGOQDPZOX-LBPRGKRZSA-N	364.854	3.365	50	50	FGGA	
C/C=C1\C[N@@+]2(CCC)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14	252441022	BDPFMCBRYUSSOJ-IRMKIPKASA-O	351.470	3.487	50	50	FGGA	biogenic
CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)NNc1ccccc1F	152845054	BTRFBBGRKKDHEX-APYUEPQZSA-N	363.433	3.208	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1O	17015043	FXYXNYRNRQEMND-KEBDBYFISA-N	370.796	3.208	50	50	FGGA	
Cc1nn(C)c(C)c1/C=N/NC(=O)c1cc(-c2ccc3ccccc3c2)n[nH]1	5350093	CPOGACQEJAHDKB-WSDLNYQXSA-N	372.432	3.344	50	50	FGGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1c(Cl)cccc1Cl	2553393	PMOFNKBRRBRUOX-ODCIPOBUSA-N	368.195	3.013	50	50	FGGA	
CC(C)(C)C(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl	2883173	RKSHHRQYBVRBSC-UHFFFAOYSA-N	369.899	3.236	50	50	FGGA	
COc1nccnc1NNC(=O)[C@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1	131850537	KSPZTTYZWVDPCI-NEPJUHHUSA-N	353.209	3.039	50	50	FGGA	
COc1cc(Cl)c([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC	2502645	HMFCRLCCLHZUIX-KRWDZBQOSA-N	358.781	3.281	50	50	FGGA	
C[C@@H]1CCc2c(C(=O)NNC(=S)NCc3ccccc3)csc2C1	2806053	COUHGKGBZVGIRP-GFCCVEGCSA-N	359.520	3.182	50	50	FGGA	
CCOC(=O)NC[C@@H](Cl)CP(=O)(c1ccccc1)c1ccccc1	1678307	GHVFHWNILVGXPT-OAHLLOKOSA-N	365.797	3.354	50	50	FGGA	
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/c1cc(Br)c(O)cc1O	245377174	IHVAGGMSWGNIES-DQRNGZHUSA-N	367.243	3.137	50	50	FGGA	
COc1cccc([C@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC	989051	MHHHZWBNMRAUPF-KBXCAEBGSA-N	360.417	3.297	50	50	FGGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccccc1O	1233685	YIETXMNRHGUAJJ-VDCVXVNISA-N	363.211	3.072	50	50	FGGA	
CC1(C)[C@@H](C(=O)NN=Cc2ccc3c(c2)OCO3)[C@@H]1C=C(Cl)Cl	252680304	YUYAVSPRCYZKLO-IINYFYTJSA-N	355.221	3.457	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)ccc1O	867721	NFVQJXIPFGDMFT-SRZZPIQSSA-N	368.368	3.084	50	50	FGGA	
O=C(COc1ccc(F)cc1)N/N=C/c1ccccc1Br	1215101	JGQYPJYTCUORBK-GIJQJNRQSA-N	351.175	3.117	50	50	FGGA	
CC1=C(C)C[C@@H](C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)[C@@H](C(=O)O)C1	2805971	JRTJPERNIASBRX-SJORKVTESA-N	372.465	3.192	50	50	FGGA	
O=C(CNc1cccc2ccccc12)N/N=C/c1ccc([N+](=O)[O-])s1	1066619	PMDLLFGIAMYYGE-VXLYETTFSA-N	354.391	3.372	50	50	FGGA	
CC(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NN)cc3N2)cc1	1069023	IBVASICUJBWLCW-GXTWGEPZSA-N	367.375	3.270	50	50	FGGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2)cc1	4229714	XFGOLTNEYFNRCL-OEAKJJBVSA-N	359.385	3.373	50	50	FGGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2c[nH]c3ccccc23)cc1Cl	4282709	RBRKXRBRIMSADW-UFFVCSGVSA-N	354.797	3.219	50	50	FGGA	
COc1ccc(C(=O)N/N=C/c2ccccc2C(F)(F)F)cc1OC	2573365	ZRIMUKYHPZDKAT-UFFVCSGVSA-N	352.312	3.487	50	50	FGGA	
Cc1cc(C)n2c(-c3c(Cl)cccc3NC(=O)CCl)nnc2n1	1875375176	TXDTUZJXBLHQIU-UHFFFAOYSA-N	350.209	3.239	50	50	FGGA	
O=C(N/N=C/c1cccc(OC(=O)c2cccs2)c1)c1ccncc1	3102316	NDIOZVQMYROKKZ-UDWIEESQSA-N	351.387	3.126	50	50	FGGA	
CN(NC(=O)C(C)(C)C)c1nc(-c2ccccc2)nnc1C(F)(F)F	5726547	LKWLMPBMQMPAFM-UHFFFAOYSA-N	353.348	3.071	50	50	FGGA	
COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1OC	5030876	XDTBYJBLSUURJV-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1	4292961	NJGBVUMIOWPMMY-LPYMAVHISA-N	361.401	3.197	50	50	FGGA	
N#Cc1ccccc1OCC(=O)N/N=C/c1cc2ccccc2nc1Cl	1228116	SKXJDLZSPFUZOP-SSDVNMTOSA-N	364.792	3.289	50	50	FGGA	
CCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OCC	658769	USXHRGOQDQUCHW-GOSISDBHSA-N	354.406	3.299	50	50	FGGA	
CCOC(=O)NC[C@H](Cl)CP(=O)(c1ccccc1)c1ccccc1	3106108	GHVFHWNILVGXPT-HNNXBMFYSA-N	365.797	3.354	50	50	FGGA	
COCCn1c(C)cc(/C=C(\C#N)C(=O)Nc2nc3c(s2)CCC3)c1C	222035860	YBGCSSXOUBDKRG-XNTDXEJSSA-N	370.478	3.242	50	50	FGGA	
O=C(CCc1nnc(-c2ccccc2)o1)NNc1ccc2ccccc2n1	181128796	GDRKTXHYQQQCQW-UHFFFAOYSA-N	359.389	3.361	50	50	FGGA	
O=C(N/N=C/c1cc(Br)cs1)c1ccccc1[N+](=O)[O-]	1217934	OGVMMZDWWDAHQV-MKMNVTDBSA-N	354.185	3.183	50	50	FGGA	
CCOc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1	1070187	RTGCXDRSDLBLCL-KRWDZBQOSA-N	360.369	3.410	50	50	FGGA	
O=C(COc1ccccc1Cl)N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1	32666328	KCJRTLQIFFINCG-LSCVHKIXSA-N	368.176	3.431	50	50	FGGA	
COc1ccc(Br)cc1[C@H]1C(C#N)=C(N)Oc2cc(N)ccc21	755769	IIIAJYXSRFAJRL-INIZCTEOSA-N	372.222	3.258	50	50	FGGA	
CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(F)cc2)cc1	2870751	KCWLYPHCXBGZLP-UHFFFAOYSA-N	357.385	3.029	50	50	FGGA	
CCn1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)c(C)n1	681603	UZHISFQPXITQQR-NPLBWUPPSA-N	369.252	3.436	50	50	FGGA	
CC(C)(C)OC(=O)c1ccc(C(=O)NNc2cc(F)c(F)c(F)c2)cn1	1446434113	WQHVQGGZIMUYFQ-UHFFFAOYSA-N	367.327	3.211	50	50	FGGA	
COc1ccc(Br)cc1/C=N/NC(=O)c1cccc(F)c1	1229817	QBTMGQWCBFUTMJ-GIJQJNRQSA-N	351.175	3.361	50	50	FGGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2)cc1	2543843	LPDRGLXSXQXTTK-WSDLNYQXSA-N	373.840	3.009	50	50	FGGA	
O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccc(Cl)cc1	792947	BBCOOXLYUYMTLS-UHFFFAOYSA-N	360.822	3.117	50	50	FGGA	
CC(C)S(=O)(=O)c1cc(C(=O)NN(C)c2ccccc2)ccc1Cl	5498343	JGEAYNIDRFMJQY-UHFFFAOYSA-N	366.870	3.303	50	50	FGGA	
COc1cccc(/C=N/NC(=O)c2cccc(Br)c2)c1OC	1209412	ASASIZXTVHPWSF-VCHYOVAHSA-N	363.211	3.230	50	50	FGGA	
CCOC(=O)/C(C#N)=C\c1[nH]c(C(=O)OCc2ccccc2)c(C)c1C	17191106	MPBVQSVVYMHVPJ-YBEGLDIGSA-N	352.390	3.459	50	50	FGGA	
O=C(NNC(=S)Nc1ccc(F)c(Cl)c1)c1ccccc1[N+](=O)[O-]	1120012	LXOICJLRCXTKFM-UHFFFAOYSA-N	368.777	3.019	50	50	FGGA	
N#CC1=CN2[C@H](C(=O)C3CC3)[C@@H](c3ccccc3Cl)C(C#N)(C#N)[C@@H]2C=C1	239338897	LJVDCEOFBFTGQX-OTWHNJEPSA-N	374.831	3.466	50	50	FGGA	
COc1cc(/C=N/NC(=O)c2csc3c2CCCC3)cc(OC)c1O	695918	OYUIYTLGVHZXLY-DJKKODMXSA-N	360.435	3.114	50	50	FGGA	
CC(C)(C)C[C@@H]1CCc2[nH]nc(C(=O)N/N=C/c3cccc(O)c3)c2C1	5296070	AQBIKSMLFGCTPZ-LNOXHEFASA-N	354.454	3.420	50	50	FGGA	
CCOc1ccc(-c2cc(C(=O)N/N=C/c3cccc(OC)c3)[nH]n2)cc1	945640	NMQJLXCOXKDACR-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(N3CCOCC3)o2)c1	4499337	HVLMAODVGHXJFU-QINSGFPZSA-N	367.405	3.061	50	50	FGGA	
CN(C)c1ccc2c(c1)OC(N)=C(C#N)[C@@H]2c1coc2ccccc2c1=O	2498144	VUZWRGDZSJWGLN-LJQANCHMSA-N	359.385	3.077	50	50	FGGA	
N#Cc1ccc(NNC(=O)c2cc(F)c(O)c(F)c2)c(C(F)(F)F)c1	799752937	IOSRFNLLBYSYJZ-UHFFFAOYSA-N	357.238	3.318	50	50	FGGA	
CCOc1cc(/C=N/NC(C)=O)ccc1OC(=O)c1ccc(Cl)cc1	2529603	RJCJYSZKIQLMHD-RGVLZGJSSA-N	360.797	3.428	50	50	FGGA	
CCOc1cc(/C=C(\C#N)C(N)=O)cc(CSc2ccccc2)c1O	13829451	YKLMGKWXBLSKPK-RIYZIHGNSA-N	354.431	3.475	50	50	FGGA	in-vitro
O=C(N/N=C/c1cc2c(cc1Br)OCO2)C1[C@@H]2CCCC[C@@H]12	100381744	INXKYSNBJDQHCN-CTDROBFWSA-N	365.227	3.064	50	50	FGGA	
COCc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OC	648612	AQQJNUYRPSYIBL-GOSISDBHSA-N	368.433	3.292	50	50	FGGA	
O=C(N/N=C/C=C/c1ccccc1)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1	4033864	XSRIWPBWVPPKMP-JNJFRLMHSA-N	361.361	3.414	50	50	FGGA	
COc1nccnc1NNC(=O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl	131976374	RQQGVWKPZALEQA-GHMZBOCLSA-N	353.209	3.039	50	50	FGGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1cccc2ccccc12	5379810	MZXWIVBKIBOMTB-FSJBWODESA-N	365.820	3.373	50	50	FGGA	
CC1=C(C#N)C(c2cc3c(cc2Br)OCO3)C(C#N)=C(C)N1	636843	PYPGEDYFEIPFCQ-UHFFFAOYSA-N	358.195	3.460	50	50	FGGA	
BrC[C@H](Br)[C@H](Br)CBr	95831687	HGRZLIGHKHRTRE-ZXZARUISSA-N	373.708	3.303	50	50	FGGA	
O=C(NNC(=O)c1ccccc1F)Nc1cccc(Oc2ccncc2)c1	756548972	MHFSLBSCGHWHFF-UHFFFAOYSA-N	366.352	3.480	50	50	FGGA	
N#Cc1ccc(NNC(=O)c2ccc([N+](=O)[O-])cc2)c(C(F)(F)F)c1	799751618	WUWXVSLLOLNQLI-UHFFFAOYSA-N	350.256	3.242	50	50	FGGA	
Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc3c(c1)OCO3)C(C#N)=C(N)O2	755107	BAGACSWTXUDNOS-IBGZPJMESA-N	372.384	3.128	50	50	FGGA	
COC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@@H]1Cl	13155072	CYFNCZCKUMVNJB-DZKIICNBSA-N	355.887	3.241	50	50	FGGA	biogenic
CCOc1cc(/C=N/NC(=O)c2cc(-c3cccs3)n[nH]2)ccc1O	5296973	PUYKYKJSQBBJNU-VCHYOVAHSA-N	356.407	3.006	50	50	FGGA	
O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1[N+](=O)[O-]	816638	NXEJHAPAJHHUSX-UHFFFAOYSA-N	364.405	3.145	50	50	FGGA	
Cc1cc(O[C@H](C)C(=O)NNC(=O)NC2CCCCC2)cc(C)c1Cl	2853175	DOXSIDVKFDHXGF-CYBMUJFWSA-N	367.877	3.387	50	50	FGGA	
O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)[C@H](O)c1ccccc1	1214199	HHZLDCOZYJCCIP-BAOGCXAUSA-N	365.345	3.039	50	50	FGGA	
Cn1c(SCC(=O)N/N=C/c2ccccc2Cl)nc2ccccc21	1475005	NAYZMYPZWKOLLB-VXLYETTFSA-N	358.854	3.469	50	50	FGGA	
COc1cccc([C@@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCCC[C@@H]32)c1OC	4473599	MZJHIEKSTKXZFN-SCLBCKFNSA-N	360.417	3.297	50	50	FGGA	
CC(C)(C)[Si](C)(C)O[C@H](CN[C@@H]1CCS(=O)(=O)C1)C1CCCC1	1875340322	VOFDDOWSAFAFMM-HZPDHXFCSA-N	361.624	3.344	50	50	FGGA	
CCOc1ccc(OCC)c([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)c1	687149	SINXWFGRJRDMIV-LJQANCHMSA-N	352.390	3.408	50	50	FGGA	
CCOC1=C(C(C)=O)[C@H](c2cccc(Br)c2)C(C#N)=C(N)O1	1147467	JWDOYVWPZPCIII-CQSZACIVSA-N	363.211	3.094	50	50	FGGA	
COc1cc(OC)cc(C(=O)NNC(=O)Nc2cccc3ccccc23)c1	2761895	KPTMSQHTGZMEFU-UHFFFAOYSA-N	365.389	3.324	50	50	FGGA	in-vitro
CC(C)(C)OC(=O)N[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)NNc1ccccc1F	152844940	BTRFBBGRKKDHEX-GVAFMPQTSA-N	363.433	3.208	50	50	FGGA	
O=C(N/N=C/c1ccncc1)c1cc(-c2ccncc2)nc2ccccc12	654207	NSLOCNHNQFQEKZ-ZVHZXABRSA-N	353.385	3.456	50	50	FGGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1c[nH]c2ccccc12	1192814	ONOGRNQSIFOMOP-UFWORHAWSA-N	358.195	3.400	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	2571793	FQFOHCCERCWFHO-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
Cc1ccsc1[C@H]1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CC(C)(C)C2	1080050	VLYQSNJHXONXBM-HNNXBMFYSA-N	356.495	3.269	50	50	FGGA	
C/C(Cn1nnc2ccccc21)=N\NC(=O)CSc1ccc(C)cc1	6277267	FEWCCFHTJXAFKN-XMHGGMMESA-N	353.451	3.024	50	50	FGGA	
O=C(N/N=C/c1cccc(OC(=O)c2cccc(F)c2)c1)c1cccnc1	1054241	BZVRXDNPYIBKMG-FSJBWODESA-N	363.348	3.204	50	50	FGGA	
Cc1cc(O[C@@H](C)C(=O)N/N=C/c2ccc3c(c2)OCO3)ccc1Cl	673564	CFDSRKDRDRRXKJ-AHURVMIPSA-N	360.797	3.295	50	50	FGGA	
CCOC(=O)/C(C#N)=C1\C(=O)N2c3c(cc(OC)cc31)C(C)=CC2(C)C	20608997	YPOTWQRBIRYNKI-NXVVXOECSA-N	352.390	3.078	50	50	FGGA	
CCNC(=S)NNC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12	6154288	JTFNMABXAJEVLV-UHFFFAOYSA-N	364.474	3.339	50	50	FGGA	
CN(C)N1C(N)=C(C#N)[C@@H](c2ccc3ccccc3c2)C2=C1CCCC2=O	1080049	SKSUGHKKTALFMT-HXUWFJFHSA-N	358.445	3.417	50	50	FGGA	
COCCCN(C(=O)CCl)c1nc(-c2ccc(OC)cc2)cs1	12701772	KZMAWJRXKGLWGS-UHFFFAOYSA-N	354.859	3.427	50	50	FGGA	in-vitro
C[C@@H](Cl)C(=O)N1CCC[C@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1	1875380404	NWSPOYIUZSMFPO-MFKMUULPSA-N	362.779	3.054	50	50	FGGA	
COc1cc([N+](=O)[O-])c(NC(=O)C(F)(F)F)cc1OC(=O)C(C)(C)C	110715670	TXINDLGWFWVGSX-UHFFFAOYSA-N	364.276	3.056	50	50	FGGA	
Cc1ccc([C@@H]2[C@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1	1022470	RUBGSNGIOBLHOB-VQTJNVASSA-N	357.461	3.129	50	50	FGGA	
COc1cc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)ccc1OCC(=O)O	4066926	IRHWNUVPDFGYIA-RIYZIHGNSA-N	363.373	3.408	50	50	FGGA	
CC(C)(C)[Si](C)(C)O[C@@H](CN[C@@H]1CCS(=O)(=O)C1)C1CCCC1	1875340320	VOFDDOWSAFAFMM-CVEARBPZSA-N	361.624	3.344	50	50	FGGA	
C/C(=N\NC(=O)c1[nH]nc(-c2ccccc2)c1C)c1cccc([N+](=O)[O-])c1	9088502	GNVTYZSSVSCVDR-DEDYPNTBSA-N	363.377	3.447	50	50	FGGA	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(=O)n(C)c2)c(C)n1CC(C)C	222129723	HTTFSNNYTZYGPU-RQZCQDPDSA-N	352.438	3.005	50	50	FGGA	
O=C(NNC(=O)c1csc2ccccc12)Nc1ccc2c(c1)OCO2	2858867	LQPXVSDPGUDNMY-UHFFFAOYSA-N	355.375	3.097	50	50	FGGA	
C[C@]1(C(=O)NN=C2CCN(CCc3ccccc3)CC2)CC1(Cl)Cl	17075549	APIZCAGQTZZQAA-QGZVFWFLSA-N	368.308	3.381	50	50	FGGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)c1	4326740	YVHURGHTWCONIC-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
CCOC(=O)c1sc2nc(C)cc(COC)c2c1NC(=O)CCl	1070456	YRJCPIKXHDDRIN-UHFFFAOYSA-N	356.831	3.105	50	50	FGGA	
Cc1ccccc1[C@H]1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CC(C)(C)C2	4184348	IVSQNINEFMSVIW-SFHVURJKSA-N	350.466	3.208	50	50	FGGA	
Nc1nc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cs1	100855287	YWABMIFFPNDFNI-UHFFFAOYSA-N	361.430	3.345	50	50	FGGA	
Cc1ccc(NCC(=O)N/N=C\c2cc(Br)ccc2O)cc1	32603899	PXJCZRMPXBDNSX-OCKHKDLRSA-N	362.227	3.025	50	50	FGGA	
O=C(N/N=C/c1ccc(COc2ccc(Br)cc2)o1)C1CC1	673612	YGMMUQVOJAGILI-GIJQJNRQSA-N	363.211	3.481	50	50	FGGA	
O=C(N/N=C\c1ccccc1/C=N/NC(=O)c1ccccc1)c1ccccc1	19909257	VGVSCAYLVZFWAA-REPVBDINSA-N	370.412	3.214	50	50	FGGA	
BrC[C@H](Br)[C@@H](Br)CBr	1555562	HGRZLIGHKHRTRE-IMJSIDKUSA-N	373.708	3.303	50	50	FGGA	
CCc1ccc(-c2cc(C(=O)N/N=C/c3ccc(N(C)C)cc3)[nH]n2)cc1	9046899	ZSRDXZJCBDZKRC-HYARGMPZSA-N	361.449	3.469	50	50	FGGA	
COc1cccc(NC(=S)NNC(=O)[C@@H]2C[C@@H]2c2ccc(C)cc2)c1	653526	RPVHOQAUUATDQQ-IAGOWNOFSA-N	355.463	3.125	50	50	FGGA	
C[C@H](Nc1cccc(Cl)c1)C(=O)N/N=C/c1ccc([N+](=O)[O-])s1	1073944	MVBNQRGUVBIHFU-VKPPLCHCSA-N	352.803	3.260	50	50	FGGA	
O=C(N/N=C/c1ccccc1Cl)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1	5319025	VZQUFJFKKRBXAY-VXLYETTFSA-N	369.768	3.402	50	50	FGGA	
C/C(=N\NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1)c1cccc([N+](=O)[O-])c1	33344090	CYDXRXKKWHLUCK-RGVLZGJSSA-N	367.340	3.278	50	50	FGGA	
C[C@@H](Oc1cccc2cccnc12)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	1197578	ZEFFPOKPHMOQSV-LNOXHEFASA-N	364.361	3.061	50	50	FGGA	
CCc1ccc(-c2cc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)[nH]n2)cc1	8980571	YWTOBOUWRKDVBM-UDWIEESQSA-N	363.377	3.311	50	50	FGGA	
CN(C)c1ocnc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100734623	PIDRHPJJEZOECM-UHFFFAOYSA-N	373.416	3.360	50	50	FGGA	
Cc1nn(C)c(C(=O)N/N=C/c2c(F)cccc2Cl)c1Br	676069	VDWAIJLCEWLTPQ-UBKPWBPPSA-N	373.613	3.047	50	50	FGGA	
N#C/C(=C/c1cc2c(cc1[N+](=O)[O-])OCO2)C(=O)Nc1ccc(F)cc1	5049492	UBZYOYQCTGBXFQ-WZUFQYTHSA-N	355.281	3.008	50	50	FGGA	
COc1ccc(/C=N/NC(=O)CCCNc2cccc(C)c2)cc1OC	2996151	RBXHAPOFCXPJOZ-HYARGMPZSA-N	355.438	3.355	50	50	FGGA	
CC(C)C1=CC(=NNC(=O)c2cccc([N+](=O)[O-])c2)C=C(C(C)C)C1=O	5384068	VBYUMIBGABIUQL-UHFFFAOYSA-N	355.394	3.428	50	50	FGGA	
O=C(CCl)NCc1ccc(C(=O)c2ccc(Br)cc2)o1	1431506	GQOSMNMIDAAHLS-UHFFFAOYSA-N	356.603	3.128	50	50	FGGA	
Cc1ccccc1CSCC(=O)NNC(=S)N[C@@H](C)c1ccccc1	6789596	PSCDXMPKJIOTJD-HNNXBMFYSA-N	373.547	3.485	50	50	FGGA	
COc1ccccc1/C=N/NC(=O)C(=O)Nc1cccc(Cl)c1Cl	7784626	PLGDACKDKUFTEU-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
O=C(NNC[C@H](O)Cn1c2ccccc2c2ccccc21)c1ccccc1	2927055	PNHNTMUZJMZHKF-KRWDZBQOSA-N	359.429	3.090	50	50	FGGA	
O=C(NNc1nc(-c2ccncc2)no1)[C@H]1CCC[C@@H]1Cc1ccccc1	825304349	VEXJBPMZSIUUMM-SJORKVTESA-N	363.421	3.234	50	50	FGGA	
COc1ccccc1OCC(=O)N/N=C/c1cc2ccccc2nc1Cl	1206231	XDADOYYXGOBDKU-SRZZPIQSSA-N	369.808	3.426	50	50	FGGA	
CCCCOc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)cc1	4355258	DETSJMJPZMEBKW-OEAKJJBVSA-N	367.449	3.054	50	50	FGGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cccc(OC)c2)cc1	2903380	KDHYMQPNDJIOFY-KGENOOAVSA-N	356.422	3.403	50	50	FGGA	
O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C/c1ccc(Cl)cc1	3136649	ZEQJWNCCLWAZRD-QGMBQPNBSA-N	368.176	3.431	50	50	FGGA	
CCOC(=O)C1=C[C@H]2C=C[C@H]1[C@@H]1[C@H](Br)[C@@H](Br)[C@@H]12	254483046	OBJRCCAIJCYYQE-LJLZDHEISA-N	362.061	3.065	50	50	FGGA	
CCCCc1ccc(OCC(=O)N/N=C/c2cccc(OC)c2O)cc1	2080272	NWPHGJIECJAXHR-FYJGNVAPSA-N	356.422	3.273	50	50	FGGA	
CCCCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C)cc1	2573576	BYTDAZWATCZRPM-KGENOOAVSA-N	353.422	3.263	50	50	FGGA	
COc1cc(OC)c(/C=N/NC(=O)[C@H]2CC23CCC3)cc1Br	1233773	QOBVNOCTHWWCEJ-PBFYJAPKSA-N	367.243	3.107	50	50	FGGA	
CCOc1ccc(-c2n[nH]c3c2[C@@H](c2ccncc2)C(C#N)=C(N)O3)cc1	8569312	JOLWOSMHIDEJFQ-INIZCTEOSA-N	359.389	3.089	50	50	FGGA	
N#CC1=C(N)Oc2n[nH]c(C34CC5CC(CC(C5)C3)C4)c2[C@H]1c1cccnc1	5899169	WPVDBIGRHNTXDR-OPCFLAAUSA-N	373.460	3.491	50	50	FGGA	
Cc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl	32181168	GMBIKADKQGXVOR-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
O=C(Nc1ccccc1)N[C@H](NC(=O)c1ccccc1)C(Cl)Cl	799692	RXOZOMPYOWSPHF-AWEZNQCLSA-N	352.221	3.368	50	50	FGGA	
O=C(Cn1nc2ccccc2n1)N/N=C/c1cccc(Oc2ccccc2)c1	1201777	MDEOSIWJWXWFEV-HYARGMPZSA-N	371.400	3.374	50	50	FGGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl	4703095	OZPCGKUYYINWKU-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)C(=O)NCc1ccco1	4723443	FPQWTEQBNIERRI-XNTDXEJSSA-N	362.341	3.461	50	50	FGGA	
Cc1ccc(-c2cc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)[nH]n2)s1	9008687	GROVOHQEXWYNAN-RQZCQDPDSA-N	355.379	3.119	50	50	FGGA	
O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl	6845427	FAOMZVDZARKPFJ-UHFFFAOYSA-N	366.116	3.167	50	50	FGGA	in-vitro
COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(C)s3)n[nH]2)cc1OC	8462576	HOBBVHPXXRFLDH-VXLYETTFSA-N	370.434	3.228	50	50	FGGA	
CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)NN=Cc1ccc2c(c1)OCO2	252680303	YUYAVSPRCYZKLO-HZMBPMFUSA-N	355.221	3.457	50	50	FGGA	
CC1(C)CN(Cc2ccccc2)C[C@@](C)(CI)O1	117955663	FVWQSXIXMQLULE-OAHLLOKOSA-N	359.251	3.491	50	50	FGGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2c(Cl)cccc2Cl)c1	4209959	BBODXBXONPAKCB-ZVBGSRNCSA-N	364.232	3.182	50	50	FGGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)C(=O)Nc1ccc(Cl)cc1	4230126	LYTHKTMZQRWJGA-SRZZPIQSSA-N	367.792	3.288	50	50	FGGA	
Cc1ccc(C)c(NC(=O)C(=O)N/N=C/c2ccc(Br)cc2)c1	2913792	INJCBGNQQSYNHH-VXLYETTFSA-N	374.238	3.155	50	50	FGGA	
CC(C)c1n[nH]c2c1[C@H](c1c[nH]nc1-c1ccc(F)cc1)C(C#N)=C(N)O2	8567002	QWDVBNAMGHVFSN-AWEZNQCLSA-N	364.384	3.280	50	50	FGGA	
CC[C@H](C)c1ccc(OCC(=O)NNC(=O)CCc2ccccc2)cc1	2867187	CBYYDSZJBIQVPA-INIZCTEOSA-N	354.450	3.359	50	50	FGGA	
N#C/C(=C\c1c[nH]nc1-c1ccc(Br)cc1)C(=O)NC1CC1	6628814	YHJQAIGQRIJGDQ-YRNVUSSQSA-N	357.211	3.025	50	50	FGGA	
COc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2)ccc1O	1950031	HHFNVLBIMWJLIS-CIAFOILYSA-N	350.374	3.083	50	50	FGGA	
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc4ccccc34)[C@@H]2C1	15134148	XINXHTCLWPEVIR-NHCUHLMSSA-N	365.440	3.195	50	50	FGGA	
CCO[Si](CCCCCCS(=O)(=O)N=[N+]=[N-])(OCC)OCC	196851918	JJYSEGMTGODKMM-UHFFFAOYSA-N	353.517	3.235	50	50	FGGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cccc(Cl)c2)cc1Cl	4258934	MEENDNDIWQFUHJ-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
COC(=O)N1[C@]23CCC[C@]12C[C@H](Br)[C@H](Br)C3	101042591	ZOCWMTAEBWJOTF-IDFMBRGFSA-N	353.054	3.051	50	50	FGGA	
CCOC(=O)C1=C(N)OC(C)=C(C#N)[C@H]1c1ccccc1C(F)(F)F	659148	FFEUOURBDPYJCC-CYBMUJFWSA-N	352.312	3.350	50	50	FGGA	
O=C(Cc1c(F)cccc1Cl)NNC(=S)Nc1cccc(F)c1	6828861	VTIHNAQASDBSPN-UHFFFAOYSA-N	355.797	3.179	50	50	FGGA	
CC(C)c1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NN)cc3N2)cc1	1069019	IBVASICUJBWLCW-JSGCOSHPSA-N	367.375	3.270	50	50	FGGA	
O=C(NNC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccccc1Br	671542	AWVJKZNLIBCYIX-ZIAGYGMSSA-N	359.223	3.014	50	50	FGGA	
COc1cc(OC)c(/C=N/NC(=O)[C@@H]2CC23CCC3)cc1Br	1233775	QOBVNOCTHWWCEJ-KECVIQKOSA-N	367.243	3.107	50	50	FGGA	
CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccc(OC)c(OCC)c1	729239	LSWVSLHAXSYKMU-KRWDZBQOSA-N	372.421	3.129	50	50	FGGA	
COC(=O)N1[C@]23CCC[C@]12C[C@@H](Br)[C@@H](Br)C3	101042601	ZOCWMTAEBWJOTF-FPMLLHTMSA-N	353.054	3.051	50	50	FGGA	
CCc1ccc([C@H]2CC(=O)NC(SCC(=O)OC(C)C)=C2C#N)cc1	708563	HHJLDFVZJDBDPS-OAHLLOKOSA-N	358.463	3.272	50	50	FGGA	
CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)/C(C#N)=C/N(C)C	407947255	MZASMHFZMQJEBL-SDNWHVSQSA-N	369.446	3.499	50	50	FGGA	
COc1ccccc1NCC(=O)N/N=C/c1cc(Br)cs1	1209574	NCBFVGHEVBURFL-REZTVBANSA-N	368.256	3.081	50	50	FGGA	
COC(=O)Cn1cc(/C=C(/C#N)C(=O)NCc2ccccc2)c2ccccc21	15723494	HQBCQSQBNYLIMU-BOPFTXTBSA-N	373.412	3.038	50	50	FGGA	
CC1=NNC(=O)[C@H]1CCC(=O)N/N=C/c1c2ccccc2cc2ccccc12	100151740	QKXGFAMMMAJRAO-WQGFDPGOSA-N	372.428	3.345	50	50	FGGA	
CCn1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)c(C)n1	681601	UZHISFQPXITQQR-YTTILGKYSA-N	369.252	3.436	50	50	FGGA	
CCOc1ccc(/C=N/NC(=O)CCC(=O)Nc2cccc(C)c2)cc1	4989583	PZQLVUFENBGYFD-KGENOOAVSA-N	353.422	3.263	50	50	FGGA	
O=C(OCc1ccccc1)N(CCBr)CCBr	97972632	KZXFVMMTKPFXAO-UHFFFAOYSA-N	365.065	3.415	50	50	FGGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc1Br	755739	DZWUXSLJHVGHJW-INIZCTEOSA-N	372.222	3.258	50	50	FGGA	
COc1cccc(/C=N/NC(=O)COc2cc(C(C)C)ccc2C)c1O	5547360	UWDYOABFNOMMNP-SRZZPIQSSA-N	356.422	3.362	50	50	FGGA	
CCS(=O)(=O)c1ccc(C(=O)CBr)c(Cl)c1Cl	3883667	JWJCTECZTPRUEC-UHFFFAOYSA-N	360.056	3.365	50	50	FGGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(Cl)cc2Cl)cc1	2902955	MEKIWNVPNVPMFF-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2)cc1	2553500	RPUFTXHKUGMXET-ZVBGSRNCSA-N	364.232	3.182	50	50	FGGA	
COc1cccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCCC[C@H]32)c1OC	4473596	MZJHIEKSTKXZFN-ACJLOTCBSA-N	360.417	3.297	50	50	FGGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(F)cc1	2141499	BKPOKGWLFNVQET-ODCIPOBUSA-N	368.195	3.013	50	50	FGGA	
COc1ccc2c(Cl)c(C(=O)N/N=C\c3cnn(C)c3C)sc2c1	13331859	AXPVRVJKLIPSBC-WSVATBPTSA-N	362.842	3.369	50	50	FGGA	
Cc1occc1C(=O)NNC(=O)Nc1cccc(Oc2ccncc2)c1	225852723	VPNMKZGGDPOIBK-UHFFFAOYSA-N	352.350	3.242	50	50	FGGA	
O=C(NNc1ccc(F)cc1Br)NOCCC(F)(F)F	119843175	IPHXOQQRUJLXST-UHFFFAOYSA-N	360.105	3.098	50	50	FGGA	
CC(C)(C)[Si](OC[C@@H]1CCC(=O)O1)(c1ccccc1)c1ccccc1	169834916	LZDTYPTYCSPHBT-KRWDZBQOSA-N	354.522	3.269	50	50	FGGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(Cl)c2)cc1	4335699	WCZPHUMKGFNQMO-WSDLNYQXSA-N	373.840	3.009	50	50	FGGA	
Cc1ccc(C(C)C)c(OCC(=O)NNC(=S)NC2CCCCC2)c1	941165	KLJFTKRREKLBSO-UHFFFAOYSA-N	363.527	3.325	50	50	FGGA	
Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(C)c1	2970888	FSFMFLXCCCLPKZ-UDWIEESQSA-N	368.393	3.081	50	50	FGGA	
CC(C)(C)OC(=O)N1CCC[C@@H](N(CC(F)(F)F)C(=O)CCl)C1	1875375125	RPSYKRVCPCUEAI-SNVBAGLBSA-N	358.788	3.016	50	50	FGGA	
COc1cc(/C=C(\C#N)C(N)=S)ccc1OCc1ccc([N+](=O)[O-])cc1	850423	FJLKNNXRMKYXQL-RIYZIHGNSA-N	369.402	3.375	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2cccnc2)cc1OCc1ccccc1	1473616	RTHJAMHUJHCXPT-YDZHTSKRSA-N	361.401	3.433	50	50	FGGA	
CC(=O)Nc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)cc1	5562706	GSDVCNRBIRLUPB-QGZVFWFLSA-N	371.400	3.253	50	50	FGGA	
O=C(CSc1ccc2ccccc2n1)NNC(=O)c1ccc(Cl)cc1	4286198	BWTKIGGLLXUFSV-UHFFFAOYSA-N	371.849	3.442	50	50	FGGA	
N#CC(=C1N=c2ccccc2=N1)C(O)=C1C=CN(Cc2ccccc2)C=C1	334157803	DMYZETSVXTWUCR-UHFFFAOYSA-N	352.397	3.030	50	50	FGGA	
N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(F)cc1F	831590	VGKCWMGHJRUDHZ-HNNXBMFYSA-N	352.296	3.289	50	50	FGGA	
CCOc1cccc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)c1O	5297587	MEYRNIDFKFDPAS-CIAFOILYSA-N	364.405	3.253	50	50	FGGA	
COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3Cl)n[nH]2)ccc1O	1773358	XROUEZIIOXGFAT-KEBDBYFISA-N	370.796	3.208	50	50	FGGA	
CO/N=C/c1ccc(C(=O)NNc2ncc(Cl)cc2C(F)(F)F)cc1	1875317453	ZEONIDDRNXPMBQ-QPSGOUHRSA-N	372.734	3.491	50	50	FGGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2cccc(Cl)c2Cl)cc1	2566437	SWLBDJAOVLRDIK-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
CC1(C)Cc2ccccc2C(NNC(=O)c2ccc(Br)cc2)=N1	816622	GNPIQXJDIYVXEY-UHFFFAOYSA-N	372.266	3.465	50	50	FGGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)c1ccc(O)cc1	1458087	VECZJCCPXCGYOU-HYARGMPZSA-N	360.369	3.375	50	50	FGGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1cccc(Cl)c1	3148403	QWMZCSURSMZXAU-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
COc1cc(OC)c(/C=N/NC(=O)c2ccccc2)cc1Br	668256	KVUNSMVJEMMFOH-VCHYOVAHSA-N	363.211	3.230	50	50	FGGA	
CC(C)(C)OC(=O)NCCSSCCNC(=O)OC(C)(C)C	11919353	HBTMWZADMHBLMY-UHFFFAOYSA-N	352.522	3.417	50	50	FGGA	in-vitro
O=C(N/N=C1\C(=O)N(CCc2ccccc2)c2ccccc21)c1ccccc1	5649952	XKEVQCZCTUAIRA-FLFQWRMESA-N	369.424	3.410	50	50	FGGA	
COc1cc(/C=N/NC(=O)COc2cccc(Cl)c2Cl)ccc1O	2521682	PKKRMEOLTLOXLK-UFWORHAWSA-N	369.204	3.237	50	50	FGGA	
COc1cccc(/C=N/NC(=O)COc2cccc(Cl)c2Cl)c1O	2521945	IQKXUBYRVDLWPM-UFWORHAWSA-N	369.204	3.237	50	50	FGGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccccn3)c2[C@@H]1c1c(F)cccc1Cl	13118182	SYCBJKOGPNFEPV-ZDUSSCGKSA-N	367.771	3.482	50	50	FGGA	aggregator
COc1cc(/C=N/NC(=O)COc2cc(C(C)C)ccc2C)ccc1O	4366113	YUBYQFZSCVJDBF-SRZZPIQSSA-N	356.422	3.362	50	50	FGGA	
COc1cc(Cl)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC	800616	GCFSCFXBRWMYFQ-MRXNPFEDSA-N	360.797	3.172	50	50	FGGA	
C[C@]1(C(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F)CC1(Cl)Cl	2090483	JKFKIDAMDCXOGR-PHDYBRMHSA-N	361.097	3.416	50	50	FGGA	
O=C(CSCc1cccc(Br)c1)N/N=C/c1ccco1	1233610	ZATJGDCVHVWOHU-LZYBPNLTSA-N	353.241	3.426	50	50	FGGA	
O=C(NNC(=O)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl	2141559	GIVZOEBYOSFRLZ-UHFFFAOYSA-N	350.416	3.125	50	50	FGGA	
C/C(=N\NC(=O)CSc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1	16661217	WQEQJINCACUFTA-RGVLZGJSSA-N	369.406	3.104	50	50	FGGA	
C[C@@H](Cl)C(=O)N[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1	1875364234	JXTUMHZZWPHZKL-KGLIPLIRSA-N	358.825	3.328	50	50	FGGA	
CCCN(CCC)c1ccc(/C=N/NC(=O)[C@@H](O)c2ccccc2)cc1	811449	QDOJEJAEKLDRHX-OFXNXBLFSA-N	353.466	3.497	50	50	FGGA	
Cc1ccc([C@@H]2C[C@@H]2C(=O)NNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1	2853804	MRJCFBJIZUQFBM-HOTGVXAUSA-N	370.434	3.025	50	50	FGGA	
CCCCOc1ccc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)cc1	4372631	USISGISPCBFFKA-DEDYPNTBSA-N	371.393	3.303	50	50	FGGA	
CCCc1n[nH]c2c1[C@@H](c1cccc(Br)c1)C(C#N)=C(N)O2	32511733	WJAMSYBZCKTUMW-ZDUSSCGKSA-N	359.227	3.343	50	50	FGGA	
CCCCN1CCO[Si]2(OCC1)Oc1ccccc1-c1ccccc12	822865601	BAZWNPNFOWBMAP-UHFFFAOYSA-N	355.510	3.041	50	50	FGGA	
CCOC(=O)[C@@H](C)SC1=C(C#N)[C@@H](c2ccccc2Cl)CC(=O)N1	2340390	JRFSZPBWSPJBCA-ZYHUDNBSSA-N	364.854	3.363	50	50	FGGA	
CCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(N)cc3)[nH]n2)cc1	5297029	AMGXGOUMEAHOPN-LPYMAVHISA-N	363.421	3.212	50	50	FGGA	
CCc1sc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1Br	728558	PASYIKXREVJQTP-GFCCVEGCSA-N	365.256	3.323	50	50	FGGA	
CCOc1cccc(/C=N/NC(=O)c2cc(-c3cccs3)n[nH]2)c1O	5296821	AZYFNQAINBLVAY-VCHYOVAHSA-N	356.407	3.006	50	50	FGGA	
COC(=O)N1[C@]23CCCC[C@]12C[C@H](Br)[C@@H](Br)C3	254451207	ZYSHFWMDSDURTO-LSJGCAEJSA-N	367.081	3.441	50	50	FGGA	
O=C(NNC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1)[C@H]1CC12CCC2	788160	SDXKORGGFFWGJO-MOPGFXCFSA-N	360.457	3.330	50	50	FGGA	
CC(C)(C)OC(=O)N/N=C\c1cccc(/C=N/NC(=O)OC(C)(C)C)c1	32650170	XOXJUCJRBLNJPO-UHWBUFEVSA-N	362.430	3.404	50	50	FGGA	
COC(/C=C/Nc1ccc(I)cc1)=C(C#N)C#N	100332040	BSEONGMEIWLXMM-VOTSOKGWSA-N	351.147	3.164	50	50	FGGA	
COc1cccc(/C(C)=N/NC(=O)CSc2nc3ccccc3n2C)c1	4746464	GGCKVHOYJOKMMV-FYJGNVAPSA-N	368.462	3.214	50	50	FGGA	
CCOc1cccc(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)[nH]n2)c1	8569354	IRIZLWOOPMDWCT-CIAFOILYSA-N	352.369	3.378	50	50	FGGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cc(OC)ccc2O)cc1	2902875	BFKBBMQKYMFVKU-FYJGNVAPSA-N	372.421	3.109	50	50	FGGA	
O=[N+]([O-])c1ccc(/C=N/N(c2ccccc2)P(=O)(N2CC2)N2CC2)cc1	101123816	YGQDBUALIZXRSR-NBVRZTHBSA-N	371.337	3.175	50	50	FGGA	
CCOC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2[C@H]1c1ccccc1Cl	4502853	AGWJJKWWGBTDGU-AWEZNQCLSA-N	374.853	3.288	50	50	FGGA	
O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)[C@H](O)c1ccccc1	1210665	HNARPCRISWIXDR-OVEPSTSESA-N	372.222	3.114	50	50	FGGA	
O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1cc(-c2ccccc2)n[nH]1	5126144	PKDHCHCNYIACRA-VXLYETTFSA-N	369.768	3.402	50	50	FGGA	
COc1ccc(C(=O)NNC(=O)Nc2c(Cl)cccc2Cl)cc1	2142487	WCTJSYMEXBKIGF-UHFFFAOYSA-N	354.193	3.469	50	50	FGGA	
COc1cc(OC)c([N+](=O)[O-])cc1/C=C(/C#N)c1ccc2c(c1)OCO2	16362105	XCBGYSBBPKAYSN-ACAGNQJTSA-N	354.318	3.405	50	50	FGGA	
CCCc1cc(C(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cs1	2738003	AEJPPJVUWUZPPD-REZTVBANSA-N	361.379	3.101	50	50	FGGA	
CC1=C[C@@H](Br)[C@H]2C[C@@]1(C)CN2S(=O)(=O)c1ccc(C)cc1	101137653	KKAAOEXFXUARSR-OAGGEKHMSA-N	370.312	3.488	50	50	FGGA	
COc1ccc(/C=C(\C#N)C(=O)C(C)(C)C)cc1Cn1cc([N+](=O)[O-])cn1	6823181	BMCUOTHKUJKDBR-VGOFMYFVSA-N	368.393	3.370	50	50	FGGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccccc1	4229695	HTILFSLGUAOQPU-UFFVCSGVSA-N	371.849	3.435	50	50	FGGA	
COc1ccc(C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC	3576462	SWVJWITWBAHIMW-GIJQJNRQSA-N	363.757	3.029	50	50	FGGA	
CCc1ccc(-c2cc(C(=O)N/N=C/c3cccc([N+](=O)[O-])c3)[nH]n2)cc1	8835964	BMFYJHDASXQBSX-UDWIEESQSA-N	363.377	3.311	50	50	FGGA	
O=C(COc1cc(Cl)ccc1Cl)NNC(=O)Nc1ccccc1	2764037	SGIRETSNVFZDHZ-UHFFFAOYSA-N	354.193	3.225	50	50	FGGA	
O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Nc1cccc(Cl)c1	5208437	WDRAJMWNLHQKIM-UHFFFAOYSA-N	351.706	3.305	50	50	FGGA	
COc1cccc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)c1O	880408	KMENPMGNLOQQCC-SRZZPIQSSA-N	356.422	3.362	50	50	FGGA	
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccc4ccccc34)[C@@H]2C1	4354882	XINXHTCLWPEVIR-RTWAWAEBSA-N	365.440	3.195	50	50	FGGA	
CC(C)c1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NN)cc3N2)cc1	1069017	IBVASICUJBWLCW-OCCSQVGLSA-N	367.375	3.270	50	50	FGGA	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)NNC(=O)Nc1cccc2ccccc12	1002427	YDRYXLKUSDLQCD-CQSZACIVSA-N	374.400	3.332	50	50	FGGA	
CC(=NNC(=O)c1nn(C)cc1Br)c1ccc2ccccc2c1	245242309	ZUMITLSSOGUZDG-UHFFFAOYSA-N	371.238	3.490	50	50	FGGA	
Cn1c(C#N)c(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(=O)n1-c1ccccc1	4576890	AMQIBBROUWCURC-PTNGSMBKSA-N	371.356	3.020	50	50	FGGA	
COc1ccc(C(=O)NNCc2ncc(C(F)(F)F)cc2Cl)cc1	263639809	JTTLXCBDYLTIIB-UHFFFAOYSA-N	359.735	3.197	50	50	FGGA	
CCCCOc1ccc(/C=N/NC(=O)C(=O)Nc2cccc(C)c2)cc1	4259815	YVSXLVUREXNTIC-KGENOOAVSA-N	353.422	3.263	50	50	FGGA	
CCCCOc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2C)cc1	4335856	XAUUVTBVMFNYRN-OEAKJJBVSA-N	367.449	3.054	50	50	FGGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)CBr)cc2)cc1	27529758	JCAMJGYWGVGROB-UHFFFAOYSA-N	368.252	3.373	50	50	FGGA	in-vitro
O=C(NNC(=O)c1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)c(Cl)c1	3071123	RHLHPCUWPQJIQM-UHFFFAOYSA-N	369.164	3.368	50	50	FGGA	
CN(C)C(/C=C/Nc1ccc(I)cc1)=C(C#N)C#N	100924371	AMDOZEJKUGQZAQ-BQYQJAHWSA-N	364.190	3.080	50	50	FGGA	
COc1ccc(Br)cc1/C=N/NC(=O)[C@@H]1[C@H]2CCCC[C@H]21	245297219	QMWBRQVTGBUOAJ-LVHOEKHHSA-N	351.244	3.344	50	50	FGGA	
Cc1cc(C)nc(SCC(=O)N/N=C/c2ccccc2C(F)(F)F)n1	5793271	SKIIQZLRFBXIMJ-DNTJNYDQSA-N	368.384	3.355	50	50	FGGA	
O=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)c1cnccn1	2530503	CYAUAPZOLPZMJJ-FOKLQQMPSA-N	366.808	3.473	50	50	FGGA	
O=C(CN1CCCCCCC1)N/N=C/c1ccc(Br)cc1	4990439	NYYBOQMONWDXTJ-LDADJPATSA-N	352.276	3.165	50	50	FGGA	
C[C@H](NC(=S)NNC(=O)Cc1c(F)cccc1Cl)c1ccccc1	6522131	NMKNVWVWICWDLA-NSHDSACASA-N	365.861	3.278	50	50	FGGA	
O=C(N/N=C/c1ccc(Br)cc1)c1cc(-c2ccco2)n[nH]1	5402864	AFNPDRLXEHUQPS-RQZCQDPDSA-N	359.183	3.196	50	50	FGGA	
COc1ccc(/C=N\NC(=O)c2cccc(NC(=O)c3ccco3)c2)cc1	220961262	RYWSYQVBNHWSKL-BKUYFWCQSA-N	363.373	3.304	50	50	FGGA	
COC(=O)N1[C@]23CCCC[C@]12C[C@@H](Br)[C@@H](Br)C3	4973177	ZYSHFWMDSDURTO-WRTAJJKCSA-N	367.081	3.441	50	50	FGGA	
Cc1cc(C)c2c(c1)/C(=N/NC(=O)c1cc3ccccc3cc1O)C(=O)N2	6903312	GGSORFBJRTVSPD-UHFFFAOYSA-N	359.385	3.248	50	50	FGGA	
Cc1ccccc1/C=N/NC(=O)c1ccccc1I	1229088	GXCSDGALIJPMAK-LICLKQGHSA-N	364.186	3.364	50	50	FGGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1c[nH]c2ccccc12	2364862	PWYMRZZCJMAWFG-KEBDBYFISA-N	372.222	3.460	50	50	FGGA	
CCOc1cccc(-c2cc(C(=O)N/N=C(\C)c3cccc(O)c3)[nH]n2)c1	5318905	PPAJFMKWZCCLLA-FYJGNVAPSA-N	364.405	3.335	50	50	FGGA	
CCOc1cc(/C=N\NC(=O)c2ccccc2Cl)cc([N+](=O)[O-])c1O	30774328	OFTDAANSGMACRR-NVMNQCDNSA-N	363.757	3.116	50	50	FGGA	
CCCN(CCC)c1ccc(/C=N/NC(=O)[C@H](O)c2ccccc2)cc1	811447	QDOJEJAEKLDRHX-JFLDFIPSSA-N	353.466	3.497	50	50	FGGA	
CCOc1cccc(-c2cc(C(=O)N/N=C/c3cccc(OC)c3)[nH]n2)c1	946232	XCONFOWGJGWZIS-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
Cc1ccc(S(=O)(=O)NNC(=O)Nc2cccc3ccccc23)cc1	823241	YIKMCDQIKCJHLJ-UHFFFAOYSA-N	355.419	3.163	50	50	FGGA	aggregator
C=CCOc1ccc(/C=N/NC(=O)COc2cc(C)ccc2C)cc1OC	2506325	JOPDRBYPPSLSIT-LPYMAVHISA-N	368.433	3.406	50	50	FGGA	
C/C(Cn1nnc2ccccc21)=N\NC(=O)CSc1ccc(Cl)cc1	5494585	PEJZOQPXDKGKJR-XDHOZWIPSA-N	373.869	3.369	50	50	FGGA	
O=C(CSCc1ccc(F)cc1)NNC(=S)Nc1cccc(F)c1	6828859	MINLKJXCLPHXPG-UHFFFAOYSA-N	367.446	3.216	50	50	FGGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(OC)c(O)c(OC)c2)c1	5059105	PGEYBTBIYMZNPY-ZSOIEALJSA-N	368.389	3.354	50	50	FGGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@@H]1c1ccc(-c2ccccc2)cc1	17143693	FBOZFZZJZYAJLS-LJQANCHMSA-N	372.380	3.017	50	50	FGGA	
O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1	100701391	AKJVDQMMJDIJGQ-ATJXCDBQSA-N	355.397	3.368	50	50	FGGA	
Cc1ccc([C@H]2C[C@@H]2C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1	4619518	KVBGNVKBNUYMPN-CVEARBPZSA-N	370.434	3.025	50	50	FGGA	
CCOC(=O)C1=C[C@H]2C=C[C@H]1[C@@H]1[C@H](Br)[C@H](Br)[C@H]12	254483048	OBJRCCAIJCYYQE-QRTYYDLCSA-N	362.061	3.065	50	50	FGGA	
C/C(=N/NC(=O)c1ccc2c(c1)OCO2)c1ccc(Br)s1	5094012	SDOAIZHQPATQLO-PXNMLYILSA-N	367.224	3.393	50	50	FGGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2Cl)cc1	2509124	OBIIKBQXPBNCQH-ZVBGSRNCSA-N	364.232	3.182	50	50	FGGA	
CCOc1ccc(-c2n[nH]c(C(=O)N/N=C/c3cccc(O)c3)c2C)cc1	5296029	KSVYSNPMOSVIJF-CIAFOILYSA-N	364.405	3.253	50	50	FGGA	
CCCCCCCCCC(=O)NNC(=O)c1c(O)[nH]c2ccccc2c1=O	2059155	SYDBPQVZLDJCFR-UHFFFAOYSA-N	373.453	3.135	50	50	FGGA	
C=CCOc1ccc(C(=O)N/N=C/c2cc(OC)ccc2OCC)cc1	2903441	QQJHNCCRKVHPAG-KGENOOAVSA-N	354.406	3.423	50	50	FGGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccc(Cl)cc2)n[nH]1	9089104	NTOVKZATLVYZQC-VXLYETTFSA-N	369.768	3.402	50	50	FGGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1cccc(F)c1	4283503	QAIWWAAZVRLSRH-ODCIPOBUSA-N	368.195	3.013	50	50	FGGA	
O=C(N/N=C/c1cccc(OCc2ccccc2)c1)C(=O)Nc1ccccc1	2544243	NBAXRWJWEKYDKI-HZHRSRAPSA-N	373.412	3.354	50	50	FGGA	
COc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)Oc2cc(O)ccc21	822999	NJWFZJUUHKNJCO-MRXNPFEDSA-N	373.206	3.381	50	50	FGGA	
CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1ccc(OC)cc1	1428025	HSQOLNMCUIBAGP-HNNXBMFYSA-N	370.430	3.460	50	50	FGGA	
Cc1cccc(C)c1OCC(=O)NNC(=O)COc1ccc(C(C)C)cc1	2857071	WXXXQMWZTVAHKN-UHFFFAOYSA-N	370.449	3.032	50	50	FGGA	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@H]2c1ccccc1Cl	1427035	JQCZTSIYXYOOFF-MRXNPFEDSA-N	363.804	3.410	50	50	FGGA	
COc1ccc(/C=N\NC(=O)c2ccc(Br)cc2)c(OC)c1	13118639	RWJRVGOVOSJBCW-ZDLGFXPLSA-N	363.211	3.230	50	50	FGGA	
Cc1ccc(C(=O)N[C@@H](NC(=N)c2ccccc2)C(Cl)Cl)cc1	3137366	PEWGVQLEBWPHNB-MRXNPFEDSA-N	350.249	3.470	50	50	FGGA	
O=C(CSCc1ccccc1Cl)NNC(=S)NC1CCCCC1	2191520	FHRORMDBFLIJBV-UHFFFAOYSA-N	371.959	3.401	50	50	FGGA	
CCn1nc(C)c(/C=N/NC(=O)C(C)(C)Oc2ccc(Cl)cc2)c1C	1005747	FQAYGYWOJBHJEQ-RGVLZGJSSA-N	362.861	3.481	50	50	FGGA	
Cc1cc(/C=C(\C#N)C(=O)NC[C@H]2CCCO2)c(C)n1-c1ccc(F)cc1	1196680	OGBLBDJDSZBCGM-FVECTHPASA-N	367.424	3.435	50	50	FGGA	
Cc1ccc(N2C[C@H](C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2=O)cc1C	1124737	IHAQFPNGRSQOSB-CQSZACIVSA-N	354.362	3.170	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nc(C)cc(C)n2)cc1	1196819	IATSRUSMLVYHNI-UDWIEESQSA-N	371.510	3.182	50	50	FGGA	
CCn1c(SCC(=O)N/N=C/c2cccc(O)c2)nc2ccccc21	1192970	VDHODVMSFCQFPQ-YBFXNURJSA-N	354.435	3.004	50	50	FGGA	
C[C@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cc2ccccc2[nH]c1=O	4229130	JJJMHBOCJZHXBS-OVMKCGGTSA-N	369.808	3.099	50	50	FGGA	
Cc1ccc(CNC(=S)NNC(=O)CSCc2ccc(C)cc2)cc1	6788222	WNPXIBZSOBVCMM-UHFFFAOYSA-N	373.547	3.232	50	50	FGGA	
CCOc1ccc(OCC)c([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)c1	687150	SINXWFGRJRDMIV-IBGZPJMESA-N	352.390	3.408	50	50	FGGA	
CC1(C)CN(C(=O)CCCC[C@H]2CCSS2)C[C@]2(CCOC2)O1	225442567	CIRPMEYZCLDHDJ-YOEHRIQHSA-N	359.557	3.497	50	50	FGGA	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@@H](c1ccccc1)C(C#N)=C(N)O2	2729172	SFOIEDIAWGHPGL-SFHVURJKSA-N	373.372	3.307	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2O)c(OC)c1	6181670	MFDBPTKYYJPWJA-CIAFOILYSA-N	350.374	3.327	50	50	FGGA	
O=C(COc1ccccc1-c1ccccc1)NNC(=O)NC1CCCCC1	1236191	MEGPZLCMWJWEJJ-UHFFFAOYSA-N	367.449	3.396	50	50	FGGA	
COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)c([N+](=O)[O-])cc1OC	1095847	SRQIROYBFCXZSO-MDWZMJQESA-N	353.334	3.158	50	50	FGGA	
O=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1cnccn1	2530463	FUEBUFMLSJQALL-FOKLQQMPSA-N	366.808	3.473	50	50	FGGA	
Cc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1	4184281	DSKRNVOZFJNKMV-SFHVURJKSA-N	350.466	3.208	50	50	FGGA	
O=C(N/N=C/c1ccc2c3c(cccc13)CC2)[C@@H]1COc2ccccc2O1	1086335	CUMNWPGXVMNVIU-QOOAHNBZSA-N	358.397	3.229	50	50	FGGA	
CC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	3097430	FCICMCJMBYCCEY-VCHYOVAHSA-N	361.195	3.138	50	50	FGGA	
O=C(N/N=C\c1c(O)ccc2ccccc12)c1cncc(Br)c1	13564188	IWOHZWZWRCQEFS-JMIUGGIZSA-N	370.206	3.467	50	50	FGGA	
COc1ccc(NCCCC(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1	2996128	JRSSHRWEACGHLJ-HYARGMPZSA-N	371.437	3.055	50	50	FGGA	
O=C(N/N=C/c1cc2c(cc1Br)OCO2)C1[C@H]2CCCC[C@H]12	100381737	INXKYSNBJDQHCN-MLKAZLHWSA-N	365.227	3.064	50	50	FGGA	
C/C(=N\NC(=O)CSc1nc2ccccc2n1C)c1ccc(F)cc1	12362362	MOGDIQFIUSZECV-CIAFOILYSA-N	356.426	3.345	50	50	FGGA	
CN(CC#N)c1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	631236	GSFCJUSMELOXDZ-SFHVURJKSA-N	362.433	3.097	50	50	FGGA	
COc1cc(/C=C(\C#N)c2nnc3n2CCCCC3)cc(OC)c1OC	3893062	SIXIUVQONTZBPY-NTEUORMPSA-N	354.410	3.094	50	50	FGGA	
CC(C)NC(=O)/C(C#N)=C\c1cn(Cc2ccccc2)nc1-c1cccnc1	211617032	KUHXDTZTDXHXPL-ODLFYWEKSA-N	371.444	3.425	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)c2ccccc2Br)ccc1O	3572273	ZUZVQTKVXFUXBJ-VCHYOVAHSA-N	363.211	3.317	50	50	FGGA	
O=C1OC(O)=C[C@@H]1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101083962	PFDLPVHKHINBLS-FQEVSTJZSA-O	361.357	3.305	50	50	FGGA	
CC(C)(C(=O)NNc1nc(-c2ccc(Cl)cc2)no1)c1cccnc1	770555677	VKTGZGVEDLJJRJ-UHFFFAOYSA-N	357.801	3.206	50	50	FGGA	
O=C(COc1ccccc1Br)N/N=C/c1c[nH]c2ccccc12	1210398	BWJHABYJRPFBQS-KEBDBYFISA-N	372.222	3.460	50	50	FGGA	
CC(=O)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4372623	MWDLWLFRHRZZQV-VCHYOVAHSA-N	361.195	3.138	50	50	FGGA	
C/C(N)=C(/C#N)C(NC(=O)C1CCCCC1)(C(F)(F)F)C(F)(F)F	4390852	LSDXHMSWLREVDR-CSKARUKUSA-N	357.298	3.303	50	50	FGGA	
CN(C)N1C(N)=C(C#N)[C@H](c2ccc3ccccc3c2)C2=C1CCCC2=O	1080048	SKSUGHKKTALFMT-FQEVSTJZSA-N	358.445	3.417	50	50	FGGA	
CCOc1cccc(-c2cc(C(=O)N/N=C(\C)c3ccccc3O)[nH]n2)c1	17821978	XOTIKLIRJQBVQJ-FYJGNVAPSA-N	364.405	3.335	50	50	FGGA	
CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccc(OC)c(C)c1OC	1228332	CYPWQXLETIYPFP-INIZCTEOSA-N	372.421	3.047	50	50	FGGA	
COc1ccc(OC)c(/C=N/NC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)c1	1806102	UGBJKLIUUBNMRO-CIAFOILYSA-N	364.405	3.166	50	50	FGGA	
COc1ccccc1C(=O)NNC(=O)C(c1ccccc1)c1ccccc1	727503	UQTNYOZAGWQUFG-UHFFFAOYSA-N	360.413	3.288	50	50	FGGA	
CCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2c1c(=O)[nH]c1ccccc21	753444	FVIMVIQAECEDAK-KRWDZBQOSA-N	359.385	3.145	50	50	FGGA	
CCCN(CCC)S(=O)(=O)c1ccc(NC(=O)C(Cl)Cl)cc1	1112086	ZBCFTCFRNVBCLO-UHFFFAOYSA-N	367.298	3.240	50	50	FGGA	
CCOc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(C(C)(C)C)cc1	2820093	MGLVGEZMAGEWEH-HYARGMPZSA-N	367.449	3.472	50	50	FGGA	
Cc1ccc(C(=O)N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)c(Cl)c1	409415506	MOUAMWUECFESAE-SRZZPIQSSA-N	368.824	3.200	50	50	FGGA	
CCCc1n[nH]c2c1[C@H](c1ccccc1Br)C(C#N)=C(N)O2	18107728	WVOLIHWSVIHHHU-CYBMUJFWSA-N	359.227	3.343	50	50	FGGA	
O=C(Nc1ccccc1)N[C@@H](NC(=O)c1ccccc1)C(Cl)Cl	799691	RXOZOMPYOWSPHF-CQSZACIVSA-N	352.221	3.368	50	50	FGGA	
C[C@@H](Cl)C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1	1875363968	GEJDALJDIZJYDV-QGZVFWFLSA-N	371.912	3.252	50	50	FGGA	
O=C(N/N=C/c1ccco1)c1cc(-c2ccc(Br)cc2)n[nH]1	8553406	QMCVASIMUBSOAQ-RQZCQDPDSA-N	359.183	3.196	50	50	FGGA	
COc1cccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)c1	8167831	YOMMRMQTVLOTOB-UHFFFAOYSA-N	365.389	3.080	50	50	FGGA	
CCn1c(SCC(=O)N/N=C(\C)c2ccco2)nnc1-c1ccccc1	863976	LSLPFXYDTRHKGL-CPNJWEJPSA-N	369.450	3.191	50	50	FGGA	
N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1c1ccc(F)c(F)c1	753436	NNYJXKBMRWSVRL-HNNXBMFYSA-N	364.307	3.106	50	50	FGGA	
CC(C)(C)c1[nH]nc2c1[C@H](c1cc3c(cc1Cl)OCO3)C(C#N)=C(N)O2	1125998	IWKFTHYRONNXLP-CYBMUJFWSA-N	372.812	3.307	50	50	FGGA	
Cc1cccc(C)c1-n1c(C)cc(/C=N/NC(=O)C(=O)NC(C)(C)C)c1C	2962984	FGDLKMHPRVTBFR-WSDLNYQXSA-N	368.481	3.076	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)c2cn3cc(Br)ccc3n2)cc1	35653604	NWHPDDHOIFHKPU-QGMBQPNBSA-N	357.211	3.169	50	50	FGGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(C)s3)[nH]n2)cc1OC	5126140	AGSPAJQCEWLZIC-VXLYETTFSA-N	370.434	3.228	50	50	FGGA	
O=C(COc1ccccc1Cl)NNC(=O)c1cc2ccccc2cc1O	1212499	ZMVPFOWZNDFXCF-UHFFFAOYSA-N	370.792	3.039	50	50	FGGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2Cl)cc1	2553196	TZGNUXGTHKYNBO-WSDLNYQXSA-N	373.840	3.009	50	50	FGGA	
Cc1cc(CN(CC(C)C)C(=O)[C@H](C)Cl)nc(N2CCCCC2)n1	1875366442	KDSFPXVOMJODRW-HNNXBMFYSA-N	352.910	3.387	50	50	FGGA	
CCOC(=O)C1=C(N)OC(C)=C(C#N)[C@@H]1c1ccccc1C(F)(F)F	659149	FFEUOURBDPYJCC-ZDUSSCGKSA-N	352.312	3.350	50	50	FGGA	
O=C(CCn1cnc2ccccc21)N/N=C/c1cccc(Br)c1	13644861	UUFBNOMVOMWPBI-RGVLZGJSSA-N	371.238	3.339	50	50	FGGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cccc(Cl)c1Cl	2552970	CHIFQFGSDCHEFA-ODCIPOBUSA-N	368.195	3.013	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)[C@H]2C[C@@H]2c2ccccc2)c(O)c1	999081	AIKMOTBHRVZUBI-NZJOFHMOSA-N	351.450	3.492	50	50	FGGA	
Cc1n[nH]c2c1[C@@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)C(C#N)=C(N)O2	9013355	SYAOPRRQUMTVHP-MRXNPFEDSA-N	363.333	3.105	50	50	FGGA	
CCOCc1c(C)cc(C)c([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1C	4713444	CXEQEWXYGGKYDI-GOSISDBHSA-N	352.438	3.398	50	50	FGGA	
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3cccc4ccccc34)[C@H]2C1	5400181	XINXHTCLWPEVIR-LEWJYISDSA-N	365.440	3.195	50	50	FGGA	
Cn1c(SCC(=O)N/N=C/c2ccc(Cl)cc2)nc2ccccc21	1194674	PDLGULFNHDZTTG-VXLYETTFSA-N	358.854	3.469	50	50	FGGA	
CN(C)/C=C(\C#N)c1nn2c(C(F)(F)F)cc(C(F)(F)F)nc2c1C#N	3069884	PRIYATJMSDYILD-VOTSOKGWSA-N	374.248	3.065	50	50	FGGA	
O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)c1ccccc1O	1215540	RHRLBKGWCXQYOR-DJKKODMXSA-N	358.195	3.400	50	50	FGGA	
O=C(NNC(=O)c1ccc(Cl)s1)NC12CC3CC(CC(C3)C1)C2	4650795	SMAZFLVNXVHYSQ-UHFFFAOYSA-N	353.875	3.314	50	50	FGGA	
CCCNC(=O)NNC(=O)c1ccc(COc2ccc3ccccc3c2)o1	6879839	KPNCTQDZRUTXGO-UHFFFAOYSA-N	367.405	3.366	50	50	FGGA	
O=C(CN1CCCCC1)N/N=C/c1ccccc1OCc1ccccc1	1021366	UVOICQXXTUDVTQ-PXLXIMEGSA-N	351.450	3.202	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)[C@H]2C[C@H]2c2ccccc2)c(O)c1	4044281	AIKMOTBHRVZUBI-ODTZSZHUSA-N	351.450	3.492	50	50	FGGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(C)C)cc2)cc1C	2892358	VGZZWDOXSFLKBY-CIAFOILYSA-N	353.422	3.179	50	50	FGGA	
CC(C)c1ccc(/C=C/C(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1	1230110	RLBXFPIXOBLWAR-LFYBBSHMSA-N	353.378	3.193	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2Cl)cc1	2566377	AFLIOUIQNCEZFH-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
CC(C)(C)c1ccc(C(=O)NNC(=O)Nc2cccc([N+](=O)[O-])c2)cc1	1118156	RJSAUYPXQQVZSR-UHFFFAOYSA-N	356.382	3.359	50	50	FGGA	
C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C\c1ccc(N2CCOCC2)cc1	254873666	CWBMUVJXVQJBBK-SBZMSRDWSA-N	353.466	3.125	50	50	FGGA	
CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1	3072831	WOHNUGJONMZLIH-RGVLZGJSSA-N	359.813	3.136	50	50	FGGA	
N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@H]1c1cccc(Cl)c1	100406033	UIMAETXKSXZKFA-HNNXBMFYSA-N	362.772	3.481	50	50	FGGA	
CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(OC)cc3)[nH]n2)cc1	9108971	JFFAWFOJIMPYCQ-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
O=C(NNC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccccc1Br	671545	AWVJKZNLIBCYIX-KGLIPLIRSA-N	359.223	3.014	50	50	FGGA	
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C/c1ccc(O)c(Br)c1	245226667	HOUHLJHIHGUUCB-OQMPAEFTSA-N	351.244	3.431	50	50	FGGA	
O=C(CCl)NCc1ccc(S(=O)(=O)c2cccc(Cl)c2)cc1	1875384725	VNKOCQLNEFSQOS-UHFFFAOYSA-N	358.246	3.028	50	50	FGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cc(Br)cs1	752391	ZTUIHVVVPMZUMD-LBPRGKRZSA-N	369.240	3.155	50	50	FGGA	
CC(C)(C)c1ccc(OCC(=O)NNC(=S)Nc2ccccc2)cc1	1060510	MICXZTAQUDANPH-UHFFFAOYSA-N	357.479	3.381	50	50	FGGA	
O=C(N/N=C/c1c[nH]c2ccccc12)c1n[nH]c2c1CCc1ccccc1-2	1845294	VOWASMYTLDCPSI-FSJBWODESA-N	355.401	3.421	50	50	FGGA	
CCN1C(=O)/C(=N\NC(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21	221982523	HQRFXOZTCGXNLK-PYCFMQQDSA-N	351.450	3.090	50	50	FGGA	
CCOC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@H]2c1ccc(OC)cc1	1428024	HSQOLNMCUIBAGP-OAHLLOKOSA-N	370.430	3.460	50	50	FGGA	
CNC(=O)c1cc(Oc2cc(C)ccc2NC(=O)[C@H](F)Cl)ccn1	2325898629	OTFKADMWUNFRHY-AWEZNQCLSA-N	351.765	3.015	50	50	FGGA	
C=CCOc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC	2837619	FAGFGWMCCGSXBC-GOSISDBHSA-N	352.390	3.075	50	50	FGGA	
COc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1	15934085	MTOMWYDDNCORIP-UHFFFAOYSA-N	351.362	3.021	50	50	FGGA	
O=C(NN=Cc1cc(Cl)cc(Cl)c1O)c1ccc2c(c1)OCO2	254398858	MPAWZPXJRZVCOM-UHFFFAOYSA-N	353.161	3.192	50	50	FGGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)[C@@H]1COc2ccccc2O1	1226322	KUZCMAAZZWIOLG-UZSVJVCZSA-N	351.189	3.284	50	50	FGGA	
COc1ccc(OC)c(/C=N/NC(=O)c2[nH]nc(-c3ccccc3)c2C)c1	945846	YCBJVFQGBVWYMI-CIAFOILYSA-N	364.405	3.166	50	50	FGGA	
CCOc1ccc(-c2n[nH]c3c2[C@H](c2ccncc2)C(C#N)=C(N)O3)cc1	8569314	JOLWOSMHIDEJFQ-MRXNPFEDSA-N	359.389	3.089	50	50	FGGA	
O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(OC/C=C/Cl)cc1	2190252	NXVBTICVHWHKJT-PWTZVAERSA-N	373.796	3.419	50	50	FGGA	
CCn1c(SCC(=O)N/N=C/c2ccccc2F)nc2ccccc21	1475145	ODTXMNJXGJYLPL-RGVLZGJSSA-N	356.426	3.438	50	50	FGGA	
COc1cc(/C=N/NC(=O)c2ccccn2)ccc1OCc1ccccc1	1477617	KYZBRZOQOATRTL-OEAKJJBVSA-N	361.401	3.433	50	50	FGGA	
C[C@H](NC(=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl)c1ccccc1	2892634	ODMSVUZLVUYORX-KKBVUKDESA-N	364.232	3.321	50	50	FGGA	
O=C(N/N=C/c1cc2ccccc2nc1Cl)c1ccc2c(c1)OCO2	4209616	PJKBVYKKAXZGTO-AWQFTUOYSA-N	353.765	3.381	50	50	FGGA	
NNC(=O)c1cc(-c2ccc(Oc3ccc(Br)cc3)cc2)[nH]n1	328579185	ZBKMZVHNNSIICB-UHFFFAOYSA-N	373.210	3.235	50	50	FGGA	
CCOc1ccc(C(=O)NCC(=O)N/N=C/C(C)=C\c2ccccc2)cc1	6875219	QSNSYUXGMJDGAK-NGQKZBSHSA-N	365.433	3.021	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)[C@@H](C)Oc2ccccc2Br)o1	1209375	OTHDDDDSDADIES-LBFZPMSMSA-N	351.200	3.268	50	50	FGGA	
O=C(NNc1nccnc1Cl)[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1	114894753	RMUIHEBIECKLCH-MNOVXSKESA-N	356.735	3.396	50	50	FGGA	
CCOc1ccccc1NC(=O)NCC(=O)N/N=C/c1ccc(Cl)cc1	2172430	YPNOWFIHNMLKIX-SRZZPIQSSA-N	374.828	3.011	50	50	FGGA	
O=C1OC(O)=C[C@H]1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101083963	PFDLPVHKHINBLS-HXUWFJFHSA-O	361.357	3.305	50	50	FGGA	
C[C@@H](Br)C(=O)N(C)c1ccc(I)cc1	725327742	HWWDDWRFHMNPGP-SSDOTTSWSA-N	368.012	3.037	50	50	FGGA	
CO[C@H](C(=O)N/N=C/c1cc(Br)c(C)o1)c1ccccc1	1203611	NHNVZSYLIUPXOF-VEJKBTLKSA-N	351.200	3.188	50	50	FGGA	
O=P(c1ccccc1)(c1ccccc1)c1c(F)c(F)nc(F)c1F	8399069	QZIAMNCKZIRGPR-UHFFFAOYSA-N	351.239	3.277	50	50	FGGA	
Cc1ccc(N2C[C@@H](C(=O)N/N=C/c3c(F)cccc3Cl)CC2=O)cc1	1211626	MGKLRIYHCKGRQO-LKYUAURQSA-N	373.815	3.291	50	50	FGGA	
Cc1ccc([C@H]2C[C@@H]2C(=O)NNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1	2853803	MRJCFBJIZUQFBM-CVEARBPZSA-N	370.434	3.025	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(C(C)C)cc2)ccc1O	1084723	ABDFZBIZHASDCI-CIAFOILYSA-N	356.422	3.443	50	50	FGGA	
BrC[C@@H](Br)[C@H](Br)CBr	1555561	HGRZLIGHKHRTRE-QWWZWVQMSA-N	373.708	3.303	50	50	FGGA	
Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(-c2ccco2)n[nH]1	8817842	LBYVUMFPKQZUDH-CIAFOILYSA-N	374.404	3.236	50	50	FGGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3cccc(C)c3)[nH]n2)cc1OC	5126141	OAXKBGJFYHGAIS-CIAFOILYSA-N	364.405	3.166	50	50	FGGA	
CC(C)(C)OC(=O)N1CC(Br)CN1C(=O)OC(C)(C)C	952958899	GGVJRPVUHDIOEH-UHFFFAOYSA-N	351.241	3.153	50	50	FGGA	
Cc1ccccc1NC(=O)C(=O)N/N=C/c1c(Cl)cccc1Cl	3166432	NKNYWKRKQGQDDO-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
CC(C)(C)OC(=O)N1C(=O)[C@@]2(C)CC[C@H](I)[C@H]1C2	165916301	MIGDPJVIDIQFNX-RWEMILLDSA-N	365.211	3.126	50	50	FGGA	in-vitro
CCOC(=O)/C(C#N)=C1/C(=O)N2c3c(cc(OC)cc31)C(C)=CC2(C)C	1425615	YPOTWQRBIRYNKI-FOCLMDBBSA-N	352.390	3.078	50	50	FGGA	
COc1ccc(OCC(=O)N/N=C/c2cc3ccccc3nc2Cl)cc1	4210310	NUBDPNGWDBGZHB-SRZZPIQSSA-N	369.808	3.426	50	50	FGGA	
C/C(=N\NC(=O)CCc1c(C)n[nH]c1C)c1ccc(Br)cc1	945686	FNADFBSWWIEAKM-VCHYOVAHSA-N	363.259	3.262	50	50	FGGA	
Cc1cccc(NC(=O)CCC(=O)N/N=C/c2cc(Cl)ccc2O)c1	2940388	CWXSLFWISHNCJR-RGVLZGJSSA-N	359.813	3.223	50	50	FGGA	
CCOc1ccc(-c2[nH]nc(C(=O)N/N=C/c3ccccc3O)c2C)cc1	4981900	FWYMHYGFZFITSO-CIAFOILYSA-N	364.405	3.253	50	50	FGGA	
O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1O	824998	WHMJADPNRBXQGY-YBFXNURJSA-N	351.318	3.324	50	50	FGGA	
O=C(CN1CCCCCCC1)N/N=C/c1cccc(Br)c1	4990331	WRHYSGKKTCQLKW-LDADJPATSA-N	352.276	3.165	50	50	FGGA	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1[C@H](c1ccccc1)C(C#N)=C(N)O2	2729171	SFOIEDIAWGHPGL-GOSISDBHSA-N	373.372	3.307	50	50	FGGA	
CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@H]1c1ccc(OC)c(OCC)c1	729240	LSWVSLHAXSYKMU-QGZVFWFLSA-N	372.421	3.129	50	50	FGGA	
CCCCNC(=S)NNC(=O)C(C)(C)Oc1ccc(Cl)c(C)c1	6635572	KMDOSXCJNSZJMH-UHFFFAOYSA-N	357.907	3.101	50	50	FGGA	
COc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1O	15934086	BUTVVSJRYUFVDO-UHFFFAOYSA-N	351.362	3.021	50	50	FGGA	
COc1cccc2c1OCC/C2=N\NC(=O)[C@H](C)Oc1ccccc1Cl	43761367	RARZWPXWYWQLDN-DRPFOCBESA-N	374.824	3.419	50	50	FGGA	
CC(C)(C)OC(=O)N[C@H](CBr)CC(=O)OCc1ccccc1	96024971	CZVVYFFXZJUYBF-ZDUSSCGKSA-N	372.259	3.408	50	50	FGGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccc2c(c1)OCO2	2521950	KYLILCYXIZZICQ-FBCYGCLPSA-N	367.188	3.251	50	50	FGGA	
Cc1cccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)c1	13468995	YMDZIEDQBSJLJF-UHFFFAOYSA-N	351.378	3.228	50	50	FGGA	
CCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2c1c(=O)[nH]c1ccccc21	753443	FVIMVIQAECEDAK-QGZVFWFLSA-N	359.385	3.145	50	50	FGGA	
C[C@@H](NC(=S)NNC(=O)Cc1c(F)cccc1Cl)c1ccccc1	6525400	NMKNVWVWICWDLA-LLVKDONJSA-N	365.861	3.278	50	50	FGGA	
O=C(N/N=C/c1ccccc1C(F)(F)F)C(=O)Nc1ccccc1Cl	4335788	PCCRAJPVJKXRAC-ZVBGSRNCSA-N	369.730	3.448	50	50	FGGA	
O=C(Cn1nnc2ccccc21)N/N=C/c1ccc(-c2ccccc2)cc1	5902498	ZFDBUJHEHLYVHN-HYARGMPZSA-N	355.401	3.249	50	50	FGGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1ccccc1Cl	4260263	ZTYSUUBUAXAOOS-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1COC(C)=O	663087	GODZETDGTLQUNZ-KEBDBYFISA-N	360.797	3.176	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Cl)cc2)ccc1O	4360315	MCJOCFLCYWAMCC-ZICWZVMQSA-N	362.813	3.362	50	50	FGGA	
CCc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)c(OC)c3)[nH]n2)cc1	8817295	TVJXGAVNTKHALQ-CIAFOILYSA-N	364.405	3.117	50	50	FGGA	
CCOc1cccc(/C=N/NC(=O)c2cc(-c3ccc(C)s3)n[nH]2)c1O	8569355	WBWJWRAABKWJRA-VXLYETTFSA-N	370.434	3.315	50	50	FGGA	
CCCOc1ccccc1/C=C(/C#N)C(=O)NCc1ccc2c(c1)OCO2	6936391	XXPFNTJKSAGLBY-BOPFTXTBSA-N	364.401	3.427	50	50	FGGA	
O=C(COc1ccc2ccccc2c1)N/N=C/c1cc2ccccc2[nH]c1=O	4229129	FNWNZWPFAVSIOO-YDZHTSKRSA-N	371.396	3.210	50	50	FGGA	
CCCn1c(C)cc(/C=C(\C#N)C(=O)N[C@@H]2CCNc3ncccc32)c1C	2325890776	RQWPFHMZUSLWLI-XYSGSMRZSA-N	363.465	3.490	50	50	FGGA	
O=C(COc1ccc(Cl)cc1Cl)NNc1ccc([N+](=O)[O-])cc1	4750837	ATZKFRWZNFFNOO-UHFFFAOYSA-N	356.165	3.424	50	50	FGGA	
CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(N)=O)cc1	2508690	NUZJEEAKMPJWHJ-LPYMAVHISA-N	363.421	3.330	50	50	FGGA	
O=C(Cc1cccc2ccccc12)NNC(=O)c1ccc(-c2ccncc2)o1	1875262486	KTKVPVBNTWKUDE-UHFFFAOYSA-N	371.396	3.499	50	50	FGGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)c1	4327296	LHMJRYHFBQPIFS-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
C/C(=N\NC(=O)c1cc(-c2ccc(F)cc2)[nH]n1)c1ccc([N+](=O)[O-])cc1	9331165	MQRSXKHPWUELBZ-RGVLZGJSSA-N	367.340	3.278	50	50	FGGA	
COc1ccc(Cl)cc1/C=N/NC(=O)c1cncc(Br)c1	1234886	VGLAGJLINQFWBM-CNHKJKLMSA-N	368.618	3.270	50	50	FGGA	
O=C(NNC(=O)[C@@H]1CC12CCC2)[C@H]1CC1(c1ccccc1)c1ccccc1	788168	SDXKORGGFFWGJO-RBUKOAKNSA-N	360.457	3.330	50	50	FGGA	
CCOC(=O)c1cccc(-c2ccc(/C=N/NC(=O)c3ccncc3)o2)c1	2916637	UJTYWKYHQOYJLN-LPYMAVHISA-N	363.373	3.282	50	50	FGGA	
C=CC(=O)N1CCC[C@@H](C(=O)N2CCC(=C(C#N)c3ccccc3)CC2)C1	1875380379	MVRAULZCYLLORP-LJQANCHMSA-N	363.461	3.011	50	50	FGGA	
Cc1nn(-c2ccccc2)c2c1[C@H](c1ccccc1[N+](=O)[O-])C(C#N)=C(N)O2	841918	CMQNJXXDAHODHG-GOSISDBHSA-N	373.372	3.307	50	50	FGGA	
CC1(C)CN(C(=O)CCCC[C@H]2CCSS2)C[C@@]2(CCOC2)O1	225442529	CIRPMEYZCLDHDJ-WMLDXEAASA-N	359.557	3.497	50	50	FGGA	
O=C(COc1ccc(-c2ccccc2)cc1)N/N=C/c1ccc(O)cc1O	5667716	QGZOMLNWHHDJIZ-LPYMAVHISA-N	362.385	3.294	50	50	FGGA	
CCOc1ccc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)cc1	4282156	XZUOTRLOMOQRQB-RGVLZGJSSA-N	359.813	3.136	50	50	FGGA	
COc1ccc(O)c(/C=N/NP(=O)(c2ccccc2)c2ccccc2)c1	2325809587	MKQZTQWCGQUTOJ-RCCKNPSSSA-N	366.357	3.253	50	50	FGGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(OC)c1	643872	SLHGAGZEXRKTCL-QGZVFWFLSA-N	354.406	3.155	50	50	FGGA	
COc1ccc(Cl)cc1NC(=O)NNC(=O)c1cn(C)c2ccccc12	1119002	VMOQKABXGUPOKH-UHFFFAOYSA-N	372.812	3.307	50	50	FGGA	
COC(=O)C1CCN(Cc2ccc(OCCCCl)c(OC)c2)CC1	253416036	NSSATXAQCJGCQS-UHFFFAOYSA-N	355.862	3.088	50	50	FGGA	
C[C@H](C(=O)N/N=C/c1ccc(Cl)cc1Cl)n1nnc2ccccc21	1070046	YEDFVVVEUZPLRC-XTTRTJGBSA-N	362.220	3.449	50	50	FGGA	
C[C@H](Oc1ccccc1Cl)C(=O)NNC(=O)c1ccccc1Cl	2763524	DKSWKPIIIVGLAQ-JTQLQIEISA-N	353.205	3.222	50	50	FGGA	
O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1n[nH]c2c1CCC2	4518002	LDUGWTARVRKYQR-LPYMAVHISA-N	360.417	3.241	50	50	FGGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccccn1	1197716	WQSAYGRDJIQWIX-UDWIEESQSA-N	351.387	3.126	50	50	FGGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2[C@H]1c1cccs1	5062141	OOFRHVFAVLLRSA-CYBMUJFWSA-N	365.374	3.265	50	50	FGGA	
COc1cccc(NC(=S)NNC(=O)[C@H]2C[C@@H]2c2ccc(C)cc2)c1	653530	RPVHOQAUUATDQQ-SJORKVTESA-N	355.463	3.125	50	50	FGGA	
O=C(N/N=C/c1ccccc1OCc1ccccc1)C(=O)Nc1ccccc1	4283309	XRJKCXYVJQAKIT-HZHRSRAPSA-N	373.412	3.354	50	50	FGGA	
Cc1cc(C)cc(NC(=O)NNC(=O)COc2ccc(F)c(Cl)c2)c1	8335733	PTYHKMCDGBVKTA-UHFFFAOYSA-N	365.792	3.328	50	50	FGGA	
CCOc1ccc(-c2n[nH]c(C(=O)N/N=C/c3ccc(O)cc3)c2C)cc1	1829266	NKBKQQSCCFQSEI-CIAFOILYSA-N	364.405	3.253	50	50	FGGA	
O=C(Cc1noc2ccccc12)NNC(=S)Nc1ccc(Cl)cc1	1395312	XUNYVVQWXXJYEQ-UHFFFAOYSA-N	360.826	3.042	50	50	FGGA	
COc1ccccc1NC(=S)NNC(=O)Cc1c(F)cccc1Cl	6398778	JPDBHMQEYUMBDP-UHFFFAOYSA-N	367.833	3.048	50	50	FGGA	
CCOc1cccc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)c1O	867884	VNCAXSBTLCTMOJ-SRZZPIQSSA-N	368.368	3.084	50	50	FGGA	
CC(C)(C)OC(=O)[C@@H]1CC[C@H]1C(=O)N1CCC2(CC1)C[C@H]2Br	1875296155	HTYKXVZUDXWROX-JHJVBQTASA-N	372.303	3.130	50	50	FGGA	
CCc1sc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1Br	728557	PASYIKXREVJQTP-LBPRGKRZSA-N	365.256	3.323	50	50	FGGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccoc1-c1ccccc1O	1394229	ZDNNQQKPIMYLQR-YBFXNURJSA-N	351.318	3.324	50	50	FGGA	
COc1cccc(O[C@H](C)C(=O)NNC(=S)Nc2ccc(C)cc2C)c1	1120584	SHCJLCZCVFWXDK-CQSZACIVSA-N	373.478	3.097	50	50	FGGA	
C/C(=N\NC(=O)[C@H](C)Oc1ccccc1C)c1ccc(-n2ccnc2)cc1	20418926	ULZYNXHJOPFLCO-CSUZIONRSA-N	362.433	3.488	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2cc(-c3cccn3C)n[nH]2)cc1	867672	OZWWNFWCWYCUED-KGENOOAVSA-N	364.453	3.025	50	50	FGGA	
COc1cc(Cl)cc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)c1O	1205588	KQGYQQVMAHWLJL-KEBDBYFISA-N	370.796	3.208	50	50	FGGA	
C[C@H](Oc1ccc(C#N)cc1)C(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	1002124	JPJZRCDRWCRYMQ-KKBVUKDESA-N	372.768	3.037	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)c2ccccc2I)cc1	4365909	AZHHCWTYMMVJBB-LICLKQGHSA-N	364.186	3.364	50	50	FGGA	
O=C(CCC1CCCCC1)NNC(=S)Nc1ccc2c(c1)OCCO2	6402634	FMCXOQZTHMGEMM-UHFFFAOYSA-N	363.483	3.136	50	50	FGGA	
N#CC1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@@H]1c1ccc(F)c(F)c1	753446	ISKRCILCNGJECN-OAHLLOKOSA-N	351.312	3.024	50	50	FGGA	
NNC(=O)Cc1cn(-c2ncc(C(F)(F)F)cc2Cl)c2ccccc12	1400608	HUZAFIBIRYKODU-UHFFFAOYSA-N	368.746	3.230	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2nc(Cl)c(Cl)c(N)c2Cl)cc1	19638164	DTQSUKATPNFICY-KPSZGOFPSA-N	373.627	3.397	50	50	FGGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1ccc(Br)o1	2821134	QBNGNTMAZZLUNA-ZDUSSCGKSA-N	363.211	3.493	50	50	FGGA	
CCCc1cc(C(=O)NNC(=S)Nc2ccc3c(c2)OCO3)cs1	2853735	PGHKEQSGQXGCCT-UHFFFAOYSA-N	363.464	3.061	50	50	FGGA	
O=C(NNC(=S)NCc1ccccc1)c1ccc(Cl)cc1Cl	1084523	WOPWPBWVMXPTQX-UHFFFAOYSA-N	354.262	3.303	50	50	FGGA	
CCc1ccc(-c2cc(C(=O)N/N=C/c3cccc(OC)c3O)[nH]n2)cc1	9015384	ZSRUOQRYBKRDJQ-CIAFOILYSA-N	364.405	3.117	50	50	FGGA	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc2c3c(cccc13)C(=O)OC2=O	110463005	QGRHMCKSKOJTNH-UHFFFAOYSA-N	362.297	3.311	50	50	FGGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)cc1OC	5044913	GRIOPVOPNWOTAY-KRWDZBQOSA-N	374.400	3.312	50	50	FGGA	
COc1ccc(-c2ccc(/C=N/NC(=O)c3ccncc3)o2)c([N+](=O)[O-])c1	653428	SCFJVLPGEXBRLH-RGVLZGJSSA-N	366.333	3.022	50	50	FGGA	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)c1ccc(O)cc1O	731359	VHAIIZKEJFMUKF-LPYMAVHISA-N	362.385	3.441	50	50	FGGA	
N#CC(C#N)=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-]	36177752	POJAQDYLPYBBPG-UHFFFAOYSA-N	363.245	3.241	50	50	FGGA	
CC(=O)[C@H]1C(=O)N(c2ccccc2)C(N)=C(C#N)[C@@H]1c1ccc(C)cc1C	994146	GQTUFNFTOMLBES-UXHICEINSA-N	359.429	3.333	50	50	FGGA	
O=C(Cc1ccc(Cl)cc1)NNC(=O)c1ccc2ccccc2c1O	1199731	QBTKPXDFEGYKCL-UHFFFAOYSA-N	354.793	3.203	50	50	FGGA	
CCN(CC)C(=O)Nc1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1	2173813	REJRAYRERLVWGF-DEDYPNTBSA-N	354.410	3.030	50	50	FGGA	
N#C/C(=C/c1ccc(OCC(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1	12428921	ZKWYCFCJLNPYJX-LCYFTJDESA-N	356.765	3.349	50	50	FGGA	
O=C(O)CCSSCCNC(=O)c1ccc2cccc(O)c2c1	1875388988	XMSZFZHIZORZAM-UHFFFAOYSA-N	351.449	3.131	50	50	FGGA	
CC(=C/c1ccccc1)/C=N/NC(=O)CNC(=O)c1ccc(Cl)cc1	3081759	PSVRDDCYDKOWEP-LJWIEMNISA-N	355.825	3.275	50	50	FGGA	
Cc1nc([C@@H](NC(=O)[C@H](C)Cl)c2ccccc2OC(F)(F)F)no1	1875364685	QGAACLBRWHFALC-CPCISQLKSA-N	363.723	3.110	50	50	FGGA	
Cn1cccc1-c1cc(C(=O)N/N=C/c2c(O)ccc3ccccc23)[nH]n1	18148663	TVXPMDJEPUKEGC-CIAFOILYSA-N	359.389	3.038	50	50	FGGA	
Cc1ccc(C(=O)NCCSSCCC(=O)O)c2cccnc12	1875388760	PHHBAAODOWABMF-UHFFFAOYSA-N	350.465	3.129	50	50	FGGA	
CCCn1c(C)cc(/C=C(\C#N)C(=O)N[C@H]2CCNc3ncccc32)c1C	2325890775	RQWPFHMZUSLWLI-WPNIOXTASA-N	363.465	3.490	50	50	FGGA	
O=C(COc1cccc2ccccc12)NNC(=S)Nc1ccccc1	2543655	ADUYCJRPGAIAJE-UHFFFAOYSA-N	351.431	3.236	50	50	FGGA	
NNC(=O)c1ccc(COc2ccc(Br)cc2Cl)cc1	2568634	LLZOYHGNJKJTJG-UHFFFAOYSA-N	355.619	3.285	50	50	FGGA	
C/C(=N\NC(=O)c1ccccc1I)c1ccccc1	4950224	HOJZHSANPXYDJA-GZTJUZNOSA-N	364.186	3.445	50	50	FGGA	
C[C@@H](Cl)C(=O)N[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1	1875364238	JXTUMHZZWPHZKL-ZIAGYGMSSA-N	358.825	3.328	50	50	FGGA	
CCOC1=C(C(C)=O)[C@@H](c2cccc(Br)c2)C(C#N)=C(N)O1	1147465	JWDOYVWPZPCIII-AWEZNQCLSA-N	363.211	3.094	50	50	FGGA	
COc1nccnc1NNC(=O)[C@@H]1C[C@@H]1c1cc(Cl)cc(Cl)c1	131850352	KSPZTTYZWVDPCI-VXGBXAGGSA-N	353.209	3.039	50	50	FGGA	
COc1cc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)ccc1F	799752576	AVSPYPOSZNDXHI-UHFFFAOYSA-N	353.275	3.482	50	50	FGGA	
C=CCOc1ccccc1/C=N/NC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1	4366405	WUMBSBKUGZXYTN-ZXOFLVKFSA-N	369.377	3.077	50	50	FGGA	
CCSC(SCC)C(=O)NNC(=S)Nc1ccc(Cl)cc1	3015728	KKEFLOFNDANBIL-UHFFFAOYSA-N	363.961	3.490	50	50	FGGA	
O=C(N/N=C1\[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@@H]2[C@H]4[C@@H](Br)[C@@H]3[C@H]12)Nc1ccccc1	257347327	FBZBNONCKRZHGH-PPXUVQOLSA-N	372.266	3.315	50	50	FGGA	
COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OCc1ccccc1	851192	GPFPPIHZJQHVAH-OEAKJJBVSA-N	361.401	3.433	50	50	FGGA	
C#CCSC1=C(C#N)[C@@H](c2ccccc2[N+](=O)[O-])C(C(C)=O)=C(C)N1	5018988	DWACJUZXDWGTCP-QGZVFWFLSA-N	353.403	3.246	50	50	FGGA	
C=CCc1ccccc1OCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1	102310105	ZQWAQFYKVUZIBD-XQNSMLJCSA-N	365.433	3.315	50	50	FGGA	
CC(=O)c1ccc(NC(=O)NNC(=O)c2ccccc2-n2cccc2)cc1	2857940	UQUOXINBTSXLLK-UHFFFAOYSA-N	362.389	3.146	50	50	FGGA	
COc1ccc(N/C(CCl)=N\S(=O)(=O)c2ccc(C)cc2)cc1	252508297	XJLDFLMMTCAAOL-UHFFFAOYSA-N	352.843	3.442	50	50	FGGA	
CCOC(=O)C1=C[C@H]2C=C[C@H]1[C@@H]1[C@H](Br)[C@H](Br)[C@@H]12	254483045	OBJRCCAIJCYYQE-IJSGRZKHSA-N	362.061	3.065	50	50	FGGA	
Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2	728291	JQNRRYBMONLNDN-SFHVURJKSA-N	373.372	3.307	50	50	FGGA	
COc1ccc(OC)c([C@@H]2C(C#N)=C(N)Oc3cc(O)c(Cl)cc32)c1	759645	KATXVBPGZVCUQJ-KRWDZBQOSA-N	358.781	3.281	50	50	FGGA	
CC(=O)Nc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	793206	MQPLIWSJVREFDY-QGZVFWFLSA-N	351.406	3.096	50	50	FGGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)c1cccc(Br)c1	4229202	OCNJAOGVQFLCMR-VXLYETTFSA-N	370.206	3.055	50	50	FGGA	
Cc1cc(C(=O)N/N=C/c2ccc(Oc3ncnc4ccccc34)cc2)[nH]n1	1211936	OIHAGOWWJMRFMM-FOKLQQMPSA-N	372.388	3.218	50	50	FGGA	
CCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	831588	WBWXOIUXGOMKKR-QGZVFWFLSA-N	360.369	3.410	50	50	FGGA	
Cc1ccccc1C(=O)NCC(=O)N/N=C/c1c(Cl)cccc1Cl	2553067	HYLJVBUPUJTCMZ-ZVBGSRNCSA-N	364.232	3.182	50	50	FGGA	
O=C(Oc1ccc([N+](=O)[O-])cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1	4578893	GXUFIJVKXYWCAO-KRWDZBQOSA-N	370.361	3.301	50	50	FGGA	in-vitro
COc1ccc(OC)c(/C=N\NC(=O)c2c(C)nc3ccc(Cl)cn23)c1	4955671	NBMKHLUOBVXMIW-UKWGHVSLSA-N	372.812	3.077	50	50	FGGA	
CC1=C(C#N)C(c2ccc(I)o2)C(C#N)=C(C)N1	623268	WSZJPHQDVRTPPM-UHFFFAOYSA-N	351.147	3.166	50	50	FGGA	
COc1ccc(-c2cc(C(=O)N/N=C/C=C/c3ccco3)[nH]n2)cc1OC	33957766	XWCYNKSVQLYJQI-DZDNCDRKSA-N	366.377	3.116	50	50	FGGA	
CC(=NNC(=O)c1nc2nc(C)cc(C)n2n1)c1ccc2ccccc2c1	245325142	COHHVXVRNNBNOM-UHFFFAOYSA-N	358.405	3.048	50	50	FGGA	
COc1ccc([C@H]2C(C#N)=C(N)Nc3onc(C(C)(C)C)c32)c(OC)c1	59925809	JVZASMHLKUXMCN-AWEZNQCLSA-N	354.410	3.241	50	50	FGGA	
CCOC(=O)/C(C#N)=C(O)/C(=C/c1ccccc1)NC(=O)c1ccccc1	100916782	LXAZOLXBGYUODO-MAFYCXDASA-N	362.385	3.356	50	50	FGGA	
CCOc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(F)cc2)n[nH]1	867883	WXFFDWRLRHSFLL-CIAFOILYSA-N	352.369	3.378	50	50	FGGA	
C[C@@H](Cl)C(=O)N[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1	1875363962	FYMDFOGHUWYSAQ-WBMJQRKESA-N	365.260	3.441	50	50	FGGA	
CC[C@@H](C)c1ccc(OCC(=O)NNC(=O)CCc2ccccc2)cc1	2867186	CBYYDSZJBIQVPA-MRXNPFEDSA-N	354.450	3.359	50	50	FGGA	
C[C@@H]1CCc2c(C(=O)NNC(=O)Nc3ccc4c(c3)OCO4)csc2C1	17076443	XPGFUEIBSWETDQ-SNVBAGLBSA-N	373.434	3.068	50	50	FGGA	
C[C@@H](Cl)C(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)Cc1ccco1	1875363631	OGNBUZOTZXGYET-CYBMUJFWSA-N	360.841	3.328	50	50	FGGA	
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/c1ccc(O)c(Br)c1	245226668	HOUHLJHIHGUUCB-PEGYPMJWSA-N	351.244	3.431	50	50	FGGA	
O=C(N/N=C/c1ccncc1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1	945718	MTNPMNNQDVUZJG-ZMOGYAJESA-N	367.412	3.487	50	50	FGGA	
O=C(N/N=C/c1cccc(OCc2ccccc2)c1)[C@H](O)c1ccccc1	731376	MYDKCEWENXRVCA-CPOKCXMASA-N	360.413	3.449	50	50	FGGA	
CC(C)(C)OC(=O)N1C(=O)[C@@]2(C)CC[C@@H](I)[C@H]1C2	203932445	MIGDPJVIDIQFNX-KKFJDGPESA-N	365.211	3.126	50	50	FGGA	in-vitro
COc1ccc(C(=O)N/N=C/c2ccccc2Br)cc1OC	2388555	VJUNJAFRYFNPLN-VCHYOVAHSA-N	363.211	3.230	50	50	FGGA	
CC(C)(C)[Si](C)(C)O[C@@H](CN[C@H]1CCS(=O)(=O)C1)C1CCCC1	1875340321	VOFDDOWSAFAFMM-HOTGVXAUSA-N	361.624	3.344	50	50	FGGA	
CS(=O)(=O)/C(C#N)=C\c1ccc(N2CCC(C(F)(F)F)CC2)cc1	263640113	YEDVGYZZVZBLNR-GDNBJRDFSA-N	358.385	3.374	50	50	FGGA	
O=C(N/N=C/c1ccc(O)cc1O)c1cc(-c2ccc3ccccc3c2)n[nH]1	18148511	PQCNISQODJNJHG-WSDLNYQXSA-N	372.384	3.405	50	50	FGGA	
CCOc1cccc(-c2cc(C(=O)N/N=C/c3ccccc3OC)[nH]n2)c1	5126095	GWKIBEFTSSRAJD-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
COc1ccc(/C=N/NC(=O)CSc2ccc3ccccc3n2)cc1	825634	LBXRRKPCOIEUCH-UDWIEESQSA-N	351.431	3.486	50	50	FGGA	
CCOC(=O)[C@H]1CCC(F)(F)c2nc(NC(=O)[C@H](F)Cl)sc2C1	2325897951	NROSOQWPKQEODY-RCOVLWMOSA-N	370.780	3.223	50	50	FGGA	
COc1ccc(CC(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)cc1OC	4947003	HFJCYYNQGDXEJR-UHFFFAOYSA-N	370.449	3.005	50	50	FGGA	
CSc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)[nH]c2ccccc32)cc1	753413	NRHCGDJFYZQCOJ-MRXNPFEDSA-N	361.426	3.468	50	50	FGGA	
CCOc1ccc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)c(OCC)c1	685830	KNHGGFYGCGTXQU-XDHOZWIPSA-N	357.366	3.156	50	50	FGGA	
O=C(CCc1ccccc1)NNC(=S)Nc1ccc(F)c(Cl)c1	6829457	UJNKLCDFPBEKMV-UHFFFAOYSA-N	351.834	3.430	50	50	FGGA	
O=C1OC(=O)[C@H]2[C@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	169340969	FLBJFXNAEMSXGL-QYRGKVFSSA-N	370.830	3.148	50	50	FGGA	in-vitro
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)c2[nH]nc(N)c2C#N)o1	13130642	HWPNKVCEOJFTPD-IZZDOVSWSA-N	360.333	3.404	50	50	FGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(Br)cs1	752392	ZTUIHVVVPMZUMD-GFCCVEGCSA-N	369.240	3.155	50	50	FGGA	
CCOC(=O)NN[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100721803	WHTQUBUAIWRNIE-UHFFFAOYSA-O	365.393	3.146	50	50	FGGA	
O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)Nc1cccc([N+](=O)[O-])c1	5041500	DNLHGQVHMMNRKA-UHFFFAOYSA-N	372.425	3.354	50	50	FGGA	
CCc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)cc1	1475019	WXIITEARYXUOTF-UDWIEESQSA-N	352.463	3.378	50	50	FGGA	
O=C(N[C@H](Cl)C(Cl)(Cl)Cl)c1cc2ccccc2oc1=O	1857800256	BPVDFXPGRZWKMT-NSHDSACASA-N	355.004	3.458	50	50	FGGA	
Cc1cc(Cl)ccc1OCC(=O)NNC(=O)Cc1ccc(Cl)cc1	1211648	VFNCGJFRJMUYQM-UHFFFAOYSA-N	367.232	3.071	50	50	FGGA	
Cc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc(Cl)cc1Cl	2509125	RVTYQPSPOUSYOA-ZVBGSRNCSA-N	364.232	3.182	50	50	FGGA	
COc1ccc(OC)c(/C=N/NC(=O)c2ccc3ccccc3c2O)c1	6181652	WRTVWUSNBIAEBJ-CIAFOILYSA-N	350.374	3.327	50	50	FGGA	
Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc(C(F)(F)F)c2)n1	1192020	UUWHRTNJZLAAMY-DNTJNYDQSA-N	368.384	3.355	50	50	FGGA	
Cc1cccc(NC(=S)NNC(=O)c2ccccc2Br)c1	8682671	KSIILAKFVSXGRW-UHFFFAOYSA-N	364.268	3.389	50	50	FGGA	
CCOc1ccc(CCNC(=O)[C@@H](Br)CC)cc1OCC	32919929	YMMQCCMNKOORRE-ZDUSSCGKSA-N	358.276	3.316	50	50	FGGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1cc(Cl)ccc1O	4259290	HHDLHHBECWUDNX-UFWORHAWSA-N	366.204	3.096	50	50	FGGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@H]1c1cccc([N+](=O)[O-])c1	4978903	GNNNEBHOCXNIBB-ZDUSSCGKSA-N	365.374	3.265	50	50	FGGA	
Cc1[nH]nc2c1[C@H](c1cc(CN3CCCCCC3)cs1)C(C#N)=C(N)O2	1432814	IHACNBBKCZJFOR-KRWDZBQOSA-N	369.494	3.374	50	50	FGGA	
O=C(N/N=C/c1cccc(OC(=O)c2cccs2)c1)c1ccccn1	1213673	VHMJIMXAALWAAG-UDWIEESQSA-N	351.387	3.126	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1Br	1229837	VVTPKJXSLQQAPT-GIJQJNRQSA-N	351.175	3.361	50	50	FGGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)ccc1O	632661	ZERBAKAAWUYFAI-LJQANCHMSA-N	374.400	3.113	50	50	FGGA	
O=C(N/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1ccccc1O	4713442	LPBBQWLSPOMWOX-QQTULTPQSA-N	366.380	3.498	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)c2cc(-c3ccc(C)s3)n[nH]2)ccc1O	4311001	UUJNLZFNJRFKTP-VXLYETTFSA-N	370.434	3.315	50	50	FGGA	
CCOc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OCC	658767	USXHRGOQDQUCHW-SFHVURJKSA-N	354.406	3.299	50	50	FGGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1cccc2ccccc12	3115450	IDPGYUUMPABPQI-FSJBWODESA-N	365.820	3.373	50	50	FGGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1c[nH]c2ccccc12	4259124	GPWGQMHVLWQEFO-UFFVCSGVSA-N	354.797	3.219	50	50	FGGA	
O=C1OC(=O)[C@H]2[C@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	100025931	FLBJFXNAEMSXGL-ASRHOXTCSA-N	370.830	3.148	50	50	FGGA	
O=C(N/N=C/c1cc2ccccc2nc1Cl)[C@@H]1COc2ccccc2O1	1226657	WPOYQKADVRPHTQ-GVLJNOETSA-N	367.792	3.178	50	50	FGGA	
C=CCOc1ccc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)cc1	4261220	GCESMPAZCHKLKS-CIAFOILYSA-N	371.824	3.302	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)[C@@]2(C)CC2(Br)Br)cc1	2750468	VLPHOGVNKLAASS-DYPRAHPUSA-N	374.076	3.341	50	50	FGGA	
CCCc1n[nH]c2c1[C@@H](c1ccc(OCC)c(OCC)c1)C(C#N)=C(N)O2	32512808	AOWUFYIJGKPBSH-KRWDZBQOSA-N	368.437	3.378	50	50	FGGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1C	755778	DETAISSAIZFNSM-QGZVFWFLSA-N	360.369	3.328	50	50	FGGA	
COc1cccc(P(c2cccc(OC)c2)c2cccc(OC)c2)c1	100007621	CCXTYQMZVYIQRP-UHFFFAOYSA-N	352.370	3.471	50	50	FGGA	in-vitro
O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1O	17778600	XOZLLPQKDYRVGA-ATJXCDBQSA-N	371.396	3.073	50	50	FGGA	
N#C/C(=C/c1ccc([N+](=O)[O-])o1)C(=O)Nc1cccc(Br)c1	5074029	GFMSEBAWIAVEFN-TWGQIWQCSA-N	362.139	3.496	50	50	FGGA	
O=C(NNC(=O)c1ccccc1Br)c1ccc(Cl)cc1	1087094	JMJAHYAWVPWQOQ-UHFFFAOYSA-N	353.603	3.177	50	50	FGGA	
N#C/C(=C\c1ccc(OC(=O)C2CC2)cc1)S(=O)(=O)c1ccccc1	1119683	HJGWJAYRGRAKBR-LDADJPATSA-N	353.399	3.340	50	50	FGGA	
O=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1C(=O)O	954369	JHJSSQFJTFBLCX-GIJQJNRQSA-N	371.443	3.237	50	50	FGGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)c2ccncc2)cc1	4260568	JFVYHMZDYMIVLY-OEAKJJBVSA-N	359.385	3.373	50	50	FGGA	
Cc1nc2ccccc2n1CC(=O)N/N=C/c1ccc(Br)cc1	5318816	NJHVRGRYFIASEX-VXLYETTFSA-N	371.238	3.258	50	50	FGGA	
O=C(N/N=C/C=N/NC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1	100040123	DSECNHWLHPYBKD-OKXCLTPOSA-N	363.204	3.125	50	50	FGGA	
O=C(CSc1ccccn1)N/N=C/c1ccc(Br)cc1	1226794	LALRXIAFQLFSDK-RQZCQDPDSA-N	350.241	3.087	50	50	FGGA	
Cc1ccc(NC(=O)NC(=O)CCBr)c(Br)c1	2973401	HBHPTRIIVWYBFZ-UHFFFAOYSA-N	364.037	3.191	50	50	FGGA	
COc1cccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1O[C@@H](C)C(=O)O	4453646	KNMWKQKLJDJRHB-GVIGZQTCSA-N	363.373	3.488	50	50	FGGA	
COc1ccccc1/C=N/NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1	4796065	NJLBRQTYICXDLJ-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(=O)Nc1ccccc1	100300296	GCNMQUBTGISNFH-UDWIEESQSA-N	355.354	3.121	50	50	FGGA	
COCc1[nH]nc2c1[C@H](c1ccc(OC3CCCC3)cc1)C(C#N)=C(N)O2	1425684	GGXZPVNUZBUWMN-QGZVFWFLSA-N	366.421	3.096	50	50	FGGA	
O=C(NNc1cccc(Cl)c1)[C@@H]1C[C@H]2CCCC[C@H]2N1c1ncccn1	242242351	XUBLYMUGTPKBJZ-XYPHTWIQSA-N	371.872	3.411	50	50	FGGA	
COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccccc3)[nH]n2)cc1OC	5350054	UYJGKAXREYERPT-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
CCOC(=O)[C@H](C)SC1=C(C#N)[C@@H](c2ccccc2Cl)CC(=O)N1	2340391	JRFSZPBWSPJBCA-CMPLNLGQSA-N	364.854	3.363	50	50	FGGA	
COc1ccc(Cl)cc1NC(=S)NNC(=O)CCc1ccccc1	6490722	DJZXRVHIENPLJC-UHFFFAOYSA-N	363.870	3.299	50	50	FGGA	
COc1cc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)ccc1O	1190140	UYXBXGJVSALMSV-KEBDBYFISA-N	370.796	3.208	50	50	FGGA	
O=C(CCn1nnc2ccccc21)N/N=C/c1c(Cl)cccc1Cl	1469427	IUXJDVWBNNQRJG-VXLYETTFSA-N	362.220	3.279	50	50	FGGA	
CC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1	825375	ZSZOWUQQSNCCHP-UHFFFAOYSA-N	366.204	3.027	50	50	FGGA	
FC(F)(F)C(CI)CI	100615059	CJSJRDBGJUBCNJ-UHFFFAOYSA-N	363.886	3.035	50	50	FGGA	
O=C(NN=Cc1cc(Br)ccc1O)c1cccc2cc[nH]c12	252679305	KPKQCKRNYPESMU-UHFFFAOYSA-N	358.195	3.400	50	50	FGGA	
C/C(=N\NC(=O)c1cc(C2CC2)n[nH]1)c1c(C)nn(-c2ccccc2)c1C	5988295	FSZBCKSTNZIMQN-CIAFOILYSA-N	362.437	3.244	50	50	FGGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)ccc1O	632663	ZERBAKAAWUYFAI-IBGZPJMESA-N	374.400	3.113	50	50	FGGA	
CCOc1ccc(/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)cc1	2568398	AWQFWSGXMXEZHA-HYARGMPZSA-N	361.401	3.327	50	50	FGGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@@]2(C)[C@@H]3C[C@@H](O)[C@]2(O)C#N)C1	253499369	FQCJGWJLPOAZDO-UNNSTRIXSA-N	373.493	3.106	50	50	FGGA	biogenic
COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc1	792628	VDANGQOCOBTKTG-LJQANCHMSA-N	358.401	3.408	50	50	FGGA	
COc1cccc([C@@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCCC[C@H]32)c1OC	4473597	MZJHIEKSTKXZFN-FZKQIMNGSA-N	360.417	3.297	50	50	FGGA	
CCOc1ccc(/C(C)=N/NC(=O)CCn2cnc3ccccc32)cc1	33423937	SSVGVCRKAIANQJ-PXLXIMEGSA-N	350.422	3.366	50	50	FGGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(C)cc2)cc1	4260781	GBHHHBYDZGWHFO-OEAKJJBVSA-N	367.449	3.054	50	50	FGGA	
COc1cc(/C=N/NC(=O)CSc2nc3ccccc3s2)ccc1O	945000	ACDCUAAVYBKZFU-GIJQJNRQSA-N	373.459	3.253	50	50	FGGA	
N#CC1=C(N)Oc2n[nH]c(C34CC5CC(CC(C5)C3)C4)c2[C@@H]1c1cccnc1	5899185	WPVDBIGRHNTXDR-DNTLAJCMSA-N	373.460	3.491	50	50	FGGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2ccncc2)[nH]n1	5125788	MYENCUYRBCTVAX-YDZHTSKRSA-N	371.400	3.397	50	50	FGGA	
C=CC(=O)N1CCC(C(=O)N2CCC(=C(C#N)c3ccccc3)CC2)CC1	1875380694	WMSLUUAJCNOUGT-UHFFFAOYSA-N	363.461	3.011	50	50	FGGA	
Cc1ccc(C(=O)CSC2=C(C#N)C3(CCCC3)[C@@H](C#N)C(=O)N2)cc1	9058851	IAUUSCLCQREEAC-HNNXBMFYSA-N	365.458	3.476	50	50	FGGA	
Cc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)c(C)s1	1427998	LPXFZFLCBSTPRP-MRXNPFEDSA-N	363.442	3.435	50	50	FGGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2cccnc2)[nH]n1	5297090	SIASRXVSJYWJSB-YDZHTSKRSA-N	371.400	3.397	50	50	FGGA	
Cc1cccc(NC(=O)C(=O)N/N=C/c2cccc(Cl)c2Cl)c1	3102894	KFJUHJVKCNLUSH-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
COc1ccc(CC(=O)NNC(=O)Nc2ccc(Cl)c(Cl)c2)cc1	1200602	DKRWHANAGZGZDZ-UHFFFAOYSA-N	368.220	3.397	50	50	FGGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)[nH]n2)cc1	9301959	DDSPYXXIPSUWPY-WSDLNYQXSA-N	359.389	3.331	50	50	FGGA	
Cc1ccc2c(C(=O)NNc3nc(-c4ccncc4)no3)csc2c1	373552634	UNMQOHZOFNUHAE-UHFFFAOYSA-N	351.391	3.412	50	50	FGGA	
O=c1sc2ccccc2n1C[C@H](Br)CBr	5740048	UJYIJENTURBHFP-SSDOTTSWSA-N	351.063	3.221	50	50	FGGA	
O=C(NNC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccccc1Br	671544	AWVJKZNLIBCYIX-UONOGXRCSA-N	359.223	3.014	50	50	FGGA	
Cc1ccc(CSCC(=O)NNC(=S)N[C@H](C)c2ccccc2)cc1	6788267	UOXQLDCQXVFENO-OAHLLOKOSA-N	373.547	3.485	50	50	FGGA	
Cn1c(SCC(=O)N/N=C/c2cccc(Cl)c2)nc2ccccc21	945930	GXPZBZVVHFKTGH-VXLYETTFSA-N	358.854	3.469	50	50	FGGA	
COc1c(O)cc(/C=N/NC(=O)Nc2ccccc2)cc1Br	5669973	UPPULOCDVNLBJO-RQZCQDPDSA-N	364.199	3.319	50	50	FGGA	
O=C(Nc1cc(Br)cc(C(=O)N2CCCC2)c1)[C@@H](F)Cl	2325898710	WHBWLURMWPUJSE-LLVKDONJSA-N	363.614	3.158	50	50	FGGA	
O=C1c2ccccc2C(=O)N1CCCCCCI	114442339	UIKUOLDBDOKVHN-UHFFFAOYSA-N	357.191	3.278	50	50	FGGA	
COc1nccnc1NNC(=O)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl	131976973	RQQGVWKPZALEQA-QWRGUYRKSA-N	353.209	3.039	50	50	FGGA	
COc1cccc(/C=N/NC(=O)c2cc(-c3ccccc3Cl)n[nH]2)c1O	867742	HKOITXFAJVQHGV-KEBDBYFISA-N	370.796	3.208	50	50	FGGA	
COc1ccc(NC(=S)NNC(=O)c2csc(C)c2C)c(OC)c1	2851321	YZFRPTFZTNWTJN-UHFFFAOYSA-N	365.480	3.014	50	50	FGGA	
CCCc1n[nH]c2c1[C@H](c1ccc(OCC)c(OCC)c1)C(C#N)=C(N)O2	32512807	AOWUFYIJGKPBSH-QGZVFWFLSA-N	368.437	3.378	50	50	FGGA	
CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)NN=Cc1ccc2c(c1)OCO2	252680305	YUYAVSPRCYZKLO-QMTHXVAHSA-N	355.221	3.457	50	50	FGGA	
O=C(N/N=C/c1ccccn1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1	1821064	KRJSTSLSDSCEOL-ZMOGYAJESA-N	367.412	3.487	50	50	FGGA	
Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc(N(C)C)cc3)[nH]n2)s1	8462481	NPTZQKVSMSXZJL-YBFXNURJSA-N	353.451	3.277	50	50	FGGA	
O=C(COc1c(Cl)cccc1Cl)NNC(=O)c1cccc(Cl)c1	2763521	JKDZWTNWNJGLIR-UHFFFAOYSA-N	373.623	3.487	50	50	FGGA	
CCOC(=O)C1(P(=O)(c2ccccc2)c2ccccc2)CCOCC1	97940030	JOPBXNGOHXVGNC-UHFFFAOYSA-N	358.374	3.113	50	50	FGGA	
CCOc1ccccc1NC(=O)NNC(=O)c1ccc2ccccc2c1O	7066952	XFMBPMHIDXEDHW-UHFFFAOYSA-N	365.389	3.411	50	50	FGGA	
OC[C@H](I)CC(F)(C(F)(F)F)C(F)(F)F	16125627	VCOYOPKEJYAJCN-GSVOUGTGSA-N	354.003	3.005	50	50	FGGA	in-vitro
O=C(N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O)c1ccc(Cl)cc1	4990952	WNDIJTRSXIBMEV-REZTVBANSA-N	354.149	3.371	50	50	FGGA	
Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)NCc1ccc2c(c1)OCO2	1459797	QGEVMJYTYORKAT-OQLLNIDSSA-N	359.385	3.428	50	50	FGGA	
CCOc1ccccc1/C=N/NC(=O)C(=O)Nc1cccc(Cl)c1C	4261254	KKLYPBCTRLFFMW-RGVLZGJSSA-N	359.813	3.136	50	50	FGGA	
O=C(NNC(=S)Nc1ccc(Cl)cc1)Nc1cccc([N+](=O)[O-])c1	2858689	CKCNJSZSPUXCOF-UHFFFAOYSA-N	365.802	3.271	50	50	FGGA	
Cc1cc(C)nc(SCC(=O)N/N=C/c2c(C)[nH]c3ccccc23)n1	4981213	BANQOIGRRRYRMB-DJKKODMXSA-N	353.451	3.126	50	50	FGGA	
N#C/C(=C/c1ccc(F)c(Br)c1)C(=O)NCc1ccccn1	6644627	NFVXPVZLHCSNQU-GHXNOFRVSA-N	360.186	3.207	50	50	FGGA	
CCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(F)cc2)[nH]n1	4312232	CLEGKOASVQZTLM-CIAFOILYSA-N	352.369	3.378	50	50	FGGA	
COc1ccccc1/C=C/C=N/NC(=O)CSc1nc(C)cc(C)n1	5541486	BHWKRGTWYURSJM-ZLLVOAMZSA-N	356.451	3.010	50	50	FGGA	
CCc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc1	1427315	IKUZCOGYUQKGGW-GOSISDBHSA-N	357.413	3.319	50	50	FGGA	
Cc1ccc(C(C)C)cc1OCC(=O)N/N=C1\C(=O)Nc2c(C)cccc21	5093685	ZKEBEDXNHXVXOF-UHFFFAOYSA-N	365.433	3.278	50	50	FGGA	
Cc1cc(C)cc(OCC(=O)NNC(=O)c2ccc3ccccc3c2O)c1	1220091	VRFWCRVWBJNNHM-UHFFFAOYSA-N	364.401	3.002	50	50	FGGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccco1	4210744	VXAOKHGHBOHHGV-UFWORHAWSA-N	361.810	3.028	50	50	FGGA	
C=CC(=O)N1CCC[C@H](C(=O)N2CCC(=C(C#N)c3ccccc3)CC2)C1	1875380378	MVRAULZCYLLORP-IBGZPJMESA-N	363.461	3.011	50	50	FGGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2C(F)(F)F)cc1	4330517	BZVLAELGSMURBJ-SSDVNMTOSA-N	363.339	3.357	50	50	FGGA	
O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(C(=O)O)cc1	12360453	YZBPFPVZXJGRJF-GIJQJNRQSA-N	371.443	3.237	50	50	FGGA	
O=C(O)CCSSCCNC(=O)c1c[nH]cc1-c1ccccc1F	1875388776	PTKNMMFZMPKKME-UHFFFAOYSA-N	368.455	3.407	50	50	FGGA	
N#C/C(=C\c1cn(CCC(N)=O)c2ccccc12)c1nc2ccccc2[nH]1	4740076	YRTJVMYIEHXCEW-SDNWHVSQSA-N	355.401	3.457	50	50	FGGA	
O=C(CCc1ccccc1)NNC(=O)Nc1ccccc1C(F)(F)F	17072851	YDUMPCKZPWJSRK-UHFFFAOYSA-N	351.328	3.491	50	50	FGGA	
CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)NNc1ccccc1F	245904485	BTRFBBGRKKDHEX-RKLWJJNISA-N	363.433	3.208	50	50	FGGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1coc2ccccc2c1=O	755765	VHIQYNYMZBUUBS-KRWDZBQOSA-N	362.385	3.244	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)CCC(=O)Nc2ccccc2)cc1	4981425	JMDJDAINWDPXFV-CJLVFECKSA-N	366.465	3.402	50	50	FGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cccc(Br)c1	783175	OOVYCFMCCNBGLB-CQSZACIVSA-N	363.211	3.094	50	50	FGGA	
N#C/C(=C\c1cc(Cl)ccc1OCC(N)=O)c1ccc([N+](=O)[O-])cc1	2858843	UIXUDNRHAINWBW-NTUHNPAUSA-N	357.753	3.176	50	50	FGGA	
CC(C)(C)C[C@H]1CCc2[nH]nc(C(=O)N/N=C/c3cccc(O)c3)c2C1	5296073	AQBIKSMLFGCTPZ-XMOVILSBSA-N	354.454	3.420	50	50	FGGA	
COCCOCCOCCOCCC[Si](C)(C)O[Si](C)(C)C	216820255	LBCJJSABGRLAGS-UHFFFAOYSA-N	352.620	3.129	50	50	FGGA	
CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3n[nH]c(N)c3C#N)o2)cc1	4853177	JNJVXSICXGVNLM-NTEUORMPSA-N	373.372	3.364	50	50	FGGA	
CCc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)s1	1432446	LCOIMLLMURMYTQ-MRXNPFEDSA-N	363.442	3.381	50	50	FGGA	
Cc1nc2ccccc2n1CC(=O)N/N=C/c1c(O)ccc2ccccc12	5318825	ZKPYRVRPXAJFMP-WSDLNYQXSA-N	358.401	3.354	50	50	FGGA	
O=C(COc1ccccc1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1	1497109	SMSXOLSOXJKNGL-HZHRSRAPSA-N	374.396	3.435	50	50	FGGA	
O=C(NNC(=S)Nc1ccc(OC(F)(F)F)cc1)c1cccs1	2380956	LXNAGOTZZRBMGD-UHFFFAOYSA-N	361.370	3.278	50	50	FGGA	
CC(=NNC(=O)Cn1c(-c2ccccn2)nc2ccccc21)c1ccco1	252678898	HJCXLBKTYOHPAQ-UHFFFAOYSA-N	359.389	3.232	50	50	FGGA	
Cc1cccc(/C=N/NC(=O)c2ccccc2I)c1	668307	GFSPEGRSVFVTFA-LICLKQGHSA-N	364.186	3.364	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1O	1058956	BZGWGGJZDWKRBS-VCHYOVAHSA-N	363.211	3.317	50	50	FGGA	
Cc1cc(C)c(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)c(C)c1	4210415	MRBQZKQRINMVBK-LSHDLFTRSA-N	357.841	3.145	50	50	FGGA	
CCNC(=S)NNC(=O)c1cc(-c2cccs2)nc2ccccc12	2731730	WLXGOGLKOWFHSV-UHFFFAOYSA-N	356.476	3.092	50	50	FGGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)C1CCCCC1	43761068	BQADIYREJYILOZ-XDHOZWIPSA-N	363.255	3.492	50	50	FGGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H](O)[C@](O)(C#N)[C@@]4(C)CC[C@H]32)C1	252693808	FQCJGWJLPOAZDO-WRDJSGTQSA-N	373.493	3.106	50	50	FGGA	biogenic
O=C(CNC(=O)c1ccc(Cl)cc1Cl)N/N=C/c1cccc(F)c1	2141478	DCQSEKHHBRWYAR-ODCIPOBUSA-N	368.195	3.013	50	50	FGGA	
CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1ccc(OC)c(C)c1C	823021	OIKMIYSGGGNUSQ-KRWDZBQOSA-N	356.422	3.347	50	50	FGGA	
O=C(N/N=C/C(Br)=C\c1ccccc1)c1n[nH]c2c1CCC2	13468299	YOXLOCCSYKQCIW-QLEPDINUSA-N	359.227	3.050	50	50	FGGA	
COCc1cc([C@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC	1003010	GXCMQPIUKNIDGX-PXNSSMCTSA-N	374.444	3.435	50	50	FGGA	
Cc1ccc(C(=O)N/N=C2\C(=O)Nc3c(Br)cc(C)cc32)cc1	5615111	ZLUIDSVQGHQJAL-UHFFFAOYSA-N	372.222	3.152	50	50	FGGA	
C/C(=N\NC(=O)Cn1cnc2ccccc21)c1ccc(Br)cc1	14783683	RDRHUNARTALUDH-UDWIEESQSA-N	371.238	3.339	50	50	FGGA	
CCn1c(SCC(=O)N/N=C/c2ccc(OC)cc2)nc2ccccc21	5296980	ZLKHUNGDJAAYED-UDWIEESQSA-N	368.462	3.307	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)c2ccc3ccccc3c2O)ccc1O	5953469	ZQFCSSVFTQTTMF-CIAFOILYSA-N	350.374	3.414	50	50	FGGA	
CC(C)(C)C[C@@H]1CCc2[nH]nc(C(=O)N/N=C/c3ccc(O)cc3)c2C1	5296060	LQDSFNTXLZWWCB-STCDJXRXSA-N	354.454	3.420	50	50	FGGA	
C[C@@H](NC(=O)C(=O)N/N=C/c1ccc(Cl)cc1Cl)c1ccccc1	2892636	ODMSVUZLVUYORX-JZOCJUILSA-N	364.232	3.321	50	50	FGGA	
CCNC(=S)NNC(=O)c1ccc(OCc2ccccc2)cc1Cl	5952628	JSRQCHYLFPFELZ-UHFFFAOYSA-N	363.870	3.048	50	50	FGGA	
O=C(COc1ccc2ccccc2c1)NNC(=O)c1ccccc1Cl	829230	QHJIKUQTJBFVNY-UHFFFAOYSA-N	354.793	3.333	50	50	FGGA	
COc1cc(/C=N\NC(=O)Cc2cccc3c2CCCC3)cc(OC)c1	43761201	RIYJYBBNEIHESQ-HMAPJEAMSA-N	352.434	3.275	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)cc1OC	5296141	WUPSSVGCPRLEDH-CIAFOILYSA-N	364.405	3.166	50	50	FGGA	
COc1cc(/C(C)=N/NC(=O)c2cc(-c3ccc(C)s3)n[nH]2)ccc1O	867986	UWTMKPVYBOAKQJ-YBFXNURJSA-N	370.434	3.315	50	50	FGGA	
C=CCOc1ccc(/C=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1	4372651	RCVKJFVAUJBGLU-FYJGNVAPSA-N	370.405	3.041	50	50	FGGA	
O=C(N/N=C/C=C/c1ccccc1)C(=O)Nc1ccc(Br)cc1	2506427	GKWAAACLCIBRPT-MZBBQUMVSA-N	372.222	3.203	50	50	FGGA	
O=C1OC(=O)[C@@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	100042820	FLBJFXNAEMSXGL-DDWSOYLRSA-N	370.830	3.148	50	50	FGGA	in-vitro
COc1ccccc1NC(=O)NNC(=O)COc1ccc(C(C)(C)C)cc1	4820844	IMRQSTDYBISSBI-UHFFFAOYSA-N	371.437	3.224	50	50	FGGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2c(Cl)cccc2Cl)cc1	4335745	PBCIPOZEHNQEGX-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1	2575528	KSFQSYDCSRCMIR-ZDUSSCGKSA-N	370.427	3.147	50	50	FGGA	in-vitro
COc1cccc(/C=N/NC(=O)c2ccc3ccccc3c2O)c1OC	6182522	YNOFUHCYPHFAOR-CIAFOILYSA-N	350.374	3.327	50	50	FGGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3C)[nH]n2)cc1OC	5359300	SZRPMQXVJRYBPQ-CIAFOILYSA-N	364.405	3.166	50	50	FGGA	
COc1cccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)sc2ccccc32)c1	1429314	MLCQEXBUZQAUJB-INIZCTEOSA-N	362.410	3.488	50	50	FGGA	
COc1ccc(OC)c(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)c1	4839182	ZJQLWIBORKZGII-XNTDXEJSSA-N	371.400	3.408	50	50	FGGA	
O=C(N/N=C/c1ccccn1)c1cc(-c2ccncc2)nc2ccccc12	655550	QWMFOPZHDXETGS-ZVHZXABRSA-N	353.385	3.456	50	50	FGGA	
CC/C(=C\C(=O)NNc1nc(-c2ccncc2)no1)c1ccc(OC)cc1	178863811	WJNNFLOPXDAPRH-OUKQBFOZSA-N	365.393	3.077	50	50	FGGA	
Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)c1cc(Cl)ccc1O	5611712	NRPFLBFIFHKYJS-KEBDBYFISA-N	370.796	3.009	50	50	FGGA	
COc1ccccc1/C=N/NC(=O)CCC(=O)Nc1ccc(C)cc1C	5538542	RRZJANYZDJSMLI-FYJGNVAPSA-N	353.422	3.181	50	50	FGGA	
O=C(CSc1nc2ccccc2s1)N/N=C/c1cccc([N+](=O)[O-])c1	1818148	BEXZYACGNODMPR-RQZCQDPDSA-N	372.431	3.447	50	50	FGGA	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)cc2OC)C(C#N)=C(N)O1	7260888	RRPBYYJAXRJFBR-KRWDZBQOSA-N	372.421	3.129	50	50	FGGA	
CCCc1cc(C(=O)NNC(=S)Nc2cccc([N+](=O)[O-])c2)cs1	2853188	NYYCRHSRKZYGML-UHFFFAOYSA-N	364.452	3.240	50	50	FGGA	
CC(C)(C)C[C@@H]1CCc2[nH]nc(C(=O)N/N=C/c3ccccc3O)c2C1	5296111	DTSKDHOMKCETET-LNOXHEFASA-N	354.454	3.420	50	50	FGGA	
CCOC(=O)COc1c(Br)cccc1CBr	1772572659	MSGFIOTZGOZEJW-UHFFFAOYSA-N	352.022	3.286	50	50	FGGA	
CN(C)N1C(N)=C(C#N)[C@H](c2ccccc2F)C2=C1CC(C)(C)CC2=O	1080057	RWBGMSBUZSLJOQ-KRWDZBQOSA-N	354.429	3.039	50	50	FGGA	
C=C(C)CNC(=S)NNC(=O)CCn1c2ccccc2c2ccccc21	8685938	YMZXQOZXMNYOEJ-UHFFFAOYSA-N	366.490	3.256	50	50	FGGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1c[nH]c2ccccc12	4261095	XRPYUDGGTJLQRS-DHRITJCHSA-N	370.412	3.201	50	50	FGGA	
COc1ccccc1/C=N/NC(=O)CSc1ccc2ccccc2n1	1226780	JYWMWDRLUANMPX-UDWIEESQSA-N	351.431	3.486	50	50	FGGA	
O=C(CCC(=O)Nc1ccc(Cl)cc1)N/N=C\c1ccc([N+](=O)[O-])cc1	32678409	CDEMNNJGAOQPFC-ODLFYWEKSA-N	374.784	3.117	50	50	FGGA	
COC(=O)c1ccc(/C=C(\C#N)S(=O)(=O)c2ccc(Cl)cc2)cc1	1806567	KPXZLXULXYYIDA-MHWRWJLKSA-N	361.806	3.465	50	50	FGGA	
Nc1nc(Cl)nc(Nc2ccccc2OC(F)(F)[C@H](F)Cl)n1	759618	ZQJXMWVQAVGRHX-ZETCQYMHSA-N	354.119	3.357	50	50	FGGA	
O=C(CCl)N1CCN2C(=O)c3ccccc3[C@]12c1ccc(Cl)cc1	1382760	KAAXKGCLBNYJEE-GOSISDBHSA-N	361.228	3.078	50	50	FGGA	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Cl)cc2)c1	74941454	BGUUCSFCNDHBCE-LBPRGKRZSA-N	352.843	3.362	50	50	FGGA	
NC(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2Cl)c1	731414	UHIASZGYUROIEU-UFWORHAWSA-N	352.177	3.215	50	50	FGGA	
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	1002126	JPJZRCDRWCRYMQ-JZOCJUILSA-N	372.768	3.037	50	50	FGGA	
COC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)CC(=O)N1	9334888	MDRBKBWZWWMIFX-SNVBAGLBSA-N	371.245	3.238	50	50	FGGA	
N#C/C(=C\c1cc(Br)ccc1OCc1ccccc1)C(N)=O	1215782	CNZVOECZGDYVLT-RIYZIHGNSA-N	357.207	3.420	50	50	FGGA	
Cc1ccc(S(=O)(=O)[C@H](NC(=O)c2ccccc2)C(Cl)Cl)cc1	2686629	CJZOBOWELAGYFG-INIZCTEOSA-N	372.273	3.329	50	50	FGGA	
COc1ccccc1[C@@H]1C(C#N)=C(N)Oc2c1c(=O)sc1ccccc21	1428245	BDCSWTQSJDUVIQ-MRXNPFEDSA-N	362.410	3.488	50	50	FGGA	
C/C(=N\NC(=O)c1cc(-c2cccs2)n[nH]1)c1cccc([N+](=O)[O-])c1	4482716	VJLBIVZAKUMFNK-LICLKQGHSA-N	355.379	3.200	50	50	FGGA	
CCOc1ccc(NC(=O)C(=O)N/N=C(C)/C=C/c2ccccc2)cc1	25667737	RTABHDMFVHUCOC-ZPXWLTJHSA-N	351.406	3.229	50	50	FGGA	
Cc1cccc(NC(=O)NNS(=O)(=O)c2cc(Cl)ccc2Cl)c1	676097	CIIRYFFXSBQOBM-UHFFFAOYSA-N	374.249	3.317	50	50	FGGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](O)[C@](O)(C#N)[C@@]4(C)CC[C@@H]32)C1	253499367	FQCJGWJLPOAZDO-JHDMHPMHSA-N	373.493	3.106	50	50	FGGA	biogenic
N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(F)c(F)c1	822977	MRQVLNQYXNHCAX-OAHLLOKOSA-N	352.296	3.289	50	50	FGGA	
COc1cccc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)c1OCC(=O)O	4726087	FFIUUVUBHGPAKF-NTEUORMPSA-N	363.373	3.408	50	50	FGGA	
C[C@H]1CCc2c(C(=O)NNC(=S)NC3CCCCC3)csc2C1	651437	OKCMAFOUZDQDBH-NSHDSACASA-N	351.541	3.315	50	50	FGGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)cc1	2568420	VDAFOFLPPTVUBN-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
CCNC(=S)NNC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12	2112980	JZPMOSIUMQKAPI-UHFFFAOYSA-N	370.503	3.401	50	50	FGGA	
C[C@@H](Cl)C(=O)N(CCNC(=O)OC(C)(C)C)CCc1ccccc1	1875380591	SYOYYVXBOCJMRS-CQSZACIVSA-N	354.878	3.210	50	50	FGGA	
C[C@@H](C(=O)N(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101021381	LXGLUKYVNASTBN-IBGZPJMESA-N	362.433	3.457	50	50	FGGA	
Cc1nn(CCCl)c(C)c1C(=O)N[C@H]1COc2c(Cl)cccc21	242389406	ZWYRWLPZEGWEPP-ZDUSSCGKSA-N	354.237	3.256	50	50	FGGA	
C/C(=N\NC(=O)c1cc(-c2ccc(C)cc2)n[nH]1)c1cccc([N+](=O)[O-])c1	4135868	APUHXTKZNUZFPX-DEDYPNTBSA-N	363.377	3.447	50	50	FGGA	
COc1ccccc1C(=O)NNC(=O)Nc1cccc(C(F)(F)F)c1	2167819	TXTNSLYIQUFSHZ-UHFFFAOYSA-N	353.300	3.181	50	50	FGGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc(O)c(OC)c2)cc1	4372667	KKDCKBUUHWRPMT-FYJGNVAPSA-N	356.422	3.273	50	50	FGGA	
CN(C)C(C/C=N/OCCOc1cccc(C(F)(F)F)c1)=C(C#N)C#N	5524767	DKLLAGZTFITLJA-HCGXMYGOSA-N	366.343	3.340	50	50	FGGA	
C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c1O	4230146	DJVUTYZSDJHQTI-SRZZPIQSSA-N	371.824	3.171	50	50	FGGA	
O=C1OC(=O)[C@H]2[C@@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	100025923	FLBJFXNAEMSXGL-MVWZDZTGSA-N	370.830	3.148	50	50	FGGA	
Cc1cc2c(c(=O)n1Cc1ccccc1)[C@H](c1ccccc1)C(C#N)=C(N)O2	1472150	KYZCGEGELCYBOL-HXUWFJFHSA-N	369.424	3.423	50	50	FGGA	biogenic
CCCNC(=S)NNC(=O)c1ccc(COc2ccccc2Cl)o1	6854765	ITCIPZKGQODNNT-UHFFFAOYSA-N	367.858	3.031	50	50	FGGA	
O=C(N/N=C/c1cccc(O)c1)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1	5033355	YSVZODMGIMEAHM-WSDLNYQXSA-N	364.449	3.347	50	50	FGGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cccc(OC)c2O)cc1	4372554	TZDUYWZQEVYHQV-FYJGNVAPSA-N	372.421	3.109	50	50	FGGA	
CCOc1ccc(Br)cc1C(=O)N/N=C/c1ccccc1O	2388499	DBAUTQHZZZAYRF-VCHYOVAHSA-N	363.211	3.317	50	50	FGGA	
Cc1ccc([C@@]23C[C@H]2CN(C(=O)/C(C#N)=C/c2cc(C#N)n(C)c2C)C3)cc1	2325888007	LWMWATDZQLECKR-FPNCZJMKSA-N	370.456	3.221	50	50	FGGA	
CCCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccccc2O)[nH]n1	4953962	LGZNWXRJITWWIM-FYJGNVAPSA-N	364.405	3.335	50	50	FGGA	
Cc1cc(CSCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc(C)c1O	711011	PJWNPFXWBRUNQW-DJKKODMXSA-N	373.434	3.301	50	50	FGGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1cccc(CC=C)c1O	1203248	TZEMWKACVJKKKQ-HYARGMPZSA-N	350.418	3.378	50	50	FGGA	
COc1cccc([C@@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC	19816363	MHHHZWBNMRAUPF-KSSFIOAISA-N	360.417	3.297	50	50	FGGA	
N#C/C(C(=O)Nc1ccc(F)cc1)=C1/SCC(=O)N1c1ccccc1	1454261	MIIQGMOZGGUFAI-SDXDJHTJSA-N	353.378	3.279	50	50	FGGA	
CCCCC(=O)NC(=S)NNC(=O)c1sc2ccccc2c1Cl	2870567	VNTQXZISKDRXKQ-UHFFFAOYSA-N	369.899	3.380	50	50	FGGA	
CC/C(C)=N/NC(=O)c1cc(Br)cc(Br)c1O	4990373	AHBGARDJIVUGTC-MKMNVTDBSA-N	364.037	3.433	50	50	FGGA	
O=C(CSc1nc2ccccc2s1)NNC(=S)Nc1ccccc1	1744565	DFAFLKGFRRZSKK-UHFFFAOYSA-N	374.516	3.406	50	50	FGGA	
Cc1ccccc1NC(=O)C(=O)N/N=C/c1cccc(Cl)c1Cl	3008879	FBZUZRLXFLNWAV-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
N#C/C(=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1)c1cccc(C#N)c1	4759706	ZXSLFUXTWMSNNZ-WOJGMQOQSA-N	360.373	3.367	50	50	FGGA	
COc1cccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)c1	11559915	BZFXUZUAORFPNX-UHFFFAOYSA-N	351.362	3.021	50	50	FGGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1cccc([N+](=O)[O-])c1	2521949	GYESYRYCSKIIRJ-QGMBQPNBSA-N	368.176	3.431	50	50	FGGA	
COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@H]2c1cccc(OC)c1	1426964	ONPSYLBTHCMHCL-CQSZACIVSA-N	356.403	3.070	50	50	FGGA	
COc1cccc(/C=N/NC(=O)C[C@H](C)O)c1OC/C=C/c1ccccc1	15934399	UQDQONMOYNAHOH-GBTPWRMYSA-N	368.433	3.008	50	50	FGGA	
O=C(N/N=C1\[C@H]2[C@H]3C[C@H]4[C@H]5C[C@@](Br)([C@H]1[C@@H]35)[C@@H]24)Nc1ccccc1	257347403	HCFSRGORWIYYSO-WWJRFGHWSA-N	372.266	3.459	50	50	FGGA	
Cc1cc2ccccc2nc1NNC(=O)[C@H]1CC(c2cccc(F)c2)=NO1	777477224	HOMHTAKJFVIAMB-GOSISDBHSA-N	364.380	3.319	50	50	FGGA	
CC(=O)c1ccc(NC(=S)NNC(=O)CSCc2ccccc2)cc1	6511401	LFRILMXUHWYOSG-UHFFFAOYSA-N	373.503	3.140	50	50	FGGA	
CC(=C/c1ccccc1)/C=N/NC(=O)CNC(=O)c1ccccc1Cl	43761094	QNJRMVRBDKNAPN-LJWIEMNISA-N	355.825	3.275	50	50	FGGA	
O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccccc1O	825004	SJETXPAPDOHMPR-YBFXNURJSA-N	351.318	3.324	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1	1210624	DODVQLHRHSDVTE-UGVMZYNRSA-N	355.825	3.152	50	50	FGGA	
O=C(N/N=C/c1cccnc1)c1cc(-c2ccncc2)nc2ccccc12	4619566	DPGUPNRMAWOQAP-ZVHZXABRSA-N	353.385	3.456	50	50	FGGA	
Cc1ccc([C@@H]2[C@@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1	19805272	RUBGSNGIOBLHOB-WOJBJXKFSA-N	357.461	3.129	50	50	FGGA	
CC(C)COc1ccccc1C(=O)NCCSSCCC(=O)O	1875388717	NLIYICXSUBWLBJ-UHFFFAOYSA-N	357.497	3.307	50	50	FGGA	
CCOc1ccc(/C=N/NC(=O)c2n[nH]c3c2CCc2ccccc2-3)cc1	3903250	HMHPPKFCCOTFNG-LPYMAVHISA-N	360.417	3.338	50	50	FGGA	
O=C(NNc1nccnc1Cl)[C@H]1C[C@H]1c1cccc(C(F)(F)F)c1	114893883	DQQFMVKJOGTJPQ-QWRGUYRKSA-N	356.735	3.396	50	50	FGGA	
N#C/C(=C/c1c[nH]nc1-c1ccc(Cl)cc1)C(=O)NCc1ccncc1	6628808	VKLZECNJOFAGTI-DHDCSXOGSA-N	363.808	3.348	50	50	FGGA	
O=C(COc1cccc(Cl)c1)N/N=C/c1ccc(Br)o1	1216292	URPSWMZDKXLCRI-FRKPEAEDSA-N	357.591	3.225	50	50	FGGA	
O=C(NNC(=S)NCCc1ccccc1)c1cc2c(s1)CCCCC2	2854943	TVXABWAEMZXYSM-UHFFFAOYSA-N	373.547	3.369	50	50	FGGA	
Cc1c(/C=N/NC(=O)c2cncc(Br)c2)c2ccccc2n1C	1228219	KEQPDFXQVMSCTE-KEBDBYFISA-N	371.238	3.408	50	50	FGGA	
O=C(CCC(=O)Nc1ccccc1)N/N=C/c1ccc(Br)cc1	2896496	WNOMMQSJQPGDNJ-XDHOZWIPSA-N	374.238	3.318	50	50	FGGA	
Nc1nc(Cl)nc(Nc2ccccc2OC(F)(F)[C@@H](F)Cl)n1	759617	ZQJXMWVQAVGRHX-SSDOTTSWSA-N	354.119	3.357	50	50	FGGA	
O=C(N/N=C/c1ccccc1F)c1ccccc1I	1231068	FKHPNEOGAWIIHQ-RQZCQDPDSA-N	368.149	3.194	50	50	FGGA	
C[C@H](Cl)C(=O)N(CCNC(=O)OC(C)(C)C)CCc1ccccc1	1875380590	SYOYYVXBOCJMRS-AWEZNQCLSA-N	354.878	3.210	50	50	FGGA	
O=C(NNC(=O)c1cccc(Br)c1)c1ccc(Cl)cc1	1230027	SZUVVBFTUYGHQH-UHFFFAOYSA-N	353.603	3.177	50	50	FGGA	
COc1ccc(-c2cc(C(=O)NN)c3cc(Br)ccc3n2)cc1	1230199	DACFYDCJYAPMLX-UHFFFAOYSA-N	372.222	3.276	50	50	FGGA	
COc1ccc2ccccc2c1-c1cc(C(=O)N/N=C/c2ccccn2)[nH]n1	5125787	YETZTFXGGJLYRB-YDZHTSKRSA-N	371.400	3.397	50	50	FGGA	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@@H]2c1cccc(Cl)c1	1427036	HLACOBOOFPWQBV-INIZCTEOSA-N	363.804	3.410	50	50	FGGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Br	752564	OXMNXBUYJNTGSG-MRXNPFEDSA-N	373.206	3.381	50	50	FGGA	
COc1ccccc1[C@@H]1C(C#N)=C(N)Oc2c1c(C)nn2Cc1ccccc1	847164	IALBAMJISIAHRY-HXUWFJFHSA-N	372.428	3.467	50	50	FGGA	
C[C@@H](Nc1cccc(Cl)c1)C(=O)N/N=C/c1ccc([N+](=O)[O-])s1	1073948	MVBNQRGUVBIHFU-PTPOTIKZSA-N	352.803	3.260	50	50	FGGA	
Cc1nn(-c2ccccc2)c2c1[C@@H](c1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2	752162	IKKPQOGZZKYVQV-SFHVURJKSA-N	373.372	3.307	50	50	FGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(Br)s1	752459	OKYFGGIWVCKSBN-LBPRGKRZSA-N	369.240	3.155	50	50	FGGA	
CCN(CC)P(=O)(NC(=O)C(Cl)(Cl)Cl)N(CC)CC	8685765	PXAHZNUQUKGVMQ-UHFFFAOYSA-N	352.630	3.265	50	50	FGGA	
CCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(OC)c(C(=O)O)c2)cc1	5024163	CPGNEKPAWWLXKD-UVTDQMKNSA-N	366.373	3.338	50	50	FGGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1Br	752563	OXMNXBUYJNTGSG-INIZCTEOSA-N	373.206	3.381	50	50	FGGA	
C/C(=N\NC(=O)c1[nH]nc2c1CCCC2)c1ccc(Br)cc1	9122163	LJSPIFZVPXODIC-VCHYOVAHSA-N	361.243	3.205	50	50	FGGA	
C[C@H](Oc1cccc2cccnc12)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	1197574	ZEFFPOKPHMOQSV-XMOVILSBSA-N	364.361	3.061	50	50	FGGA	
COc1cc(/C=C(\C#N)c2nc3ncc(Br)cc3[nH]2)ccc1O	4855433	ZXPPIHCYNPABSY-ONNFQVAWSA-N	371.194	3.499	50	50	FGGA	
Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	2758927	RXAJEXLEVNXOSF-LJQANCHMSA-N	360.417	3.304	50	50	FGGA	
O=C(COc1ccc(Cl)cc1Cl)N/N=C/c1ccc([N+](=O)[O-])o1	1085530	MYKLQUHIONEAIT-OMCISZLKSA-N	358.137	3.024	50	50	FGGA	
COc1ccc(O)c(/C=N/NC(=O)CSc2ccc3ccccc3n2)c1	825632	NDKNMEHYTDQWDX-RGVLZGJSSA-N	367.430	3.191	50	50	FGGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)cs1	752546	ZFLMQBUFRGUDRM-GFCCVEGCSA-N	351.225	3.325	50	50	FGGA	
N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1c1ccc(F)c(F)c1	100406088	NNYJXKBMRWSVRL-OAHLLOKOSA-N	364.307	3.106	50	50	FGGA	
COc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1OC	2267870	SUIMQKQDENSMND-CIAFOILYSA-N	350.374	3.327	50	50	FGGA	
C[Si](C)(CCCOC[C@H]1CO1)O[Si](C)(C)CCCOC[C@@H]1CO1	169808170	MFIBZDZRPYQXOM-IYBDPMFKSA-N	362.615	3.024	50	50	FGGA	
CCOc1ccc(NCC(=O)N/N=C/c2ccc(N(CC)CC)cc2)cc1	5261426	WNGJJMVBDDCERU-HZHRSRAPSA-N	368.481	3.494	50	50	FGGA	
CCOc1ccccc1/C=N/NC(=O)c1n[nH]c2c1CCc1ccccc1-2	945868	UDIHCLAFGBMJCD-LPYMAVHISA-N	360.417	3.338	50	50	FGGA	
CC(/C=C/c1ccccc1)=N\NC(=O)CNC(=O)c1cccc(Cl)c1	19833959	ACYNVQPRQYPQCX-AOYBPTFZSA-N	355.825	3.275	50	50	FGGA	
O=C(COc1ccccc1Cl)NNC(=O)c1ccc2ccccc2c1	1211704	QJLAFHKRNNDNEQ-UHFFFAOYSA-N	354.793	3.333	50	50	FGGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccs3)c2[C@@H]1c1cccc([N+](=O)[O-])c1	4978904	GNNNEBHOCXNIBB-CYBMUJFWSA-N	365.374	3.265	50	50	FGGA	
Cc1ccc(CNC(=S)NNC(=O)Cc2c(F)cccc2Cl)cc1	6788225	PTSXKBJTSZSADV-UHFFFAOYSA-N	365.861	3.026	50	50	FGGA	
CCCc1n[nH]c2c1[C@@H](c1ccc(Br)cc1)C(C#N)=C(N)O2	643867	ANVPJXGSBXATQE-ZDUSSCGKSA-N	359.227	3.343	50	50	FGGA	
Cc1ccc(CNC(=S)NNC(=O)CSCc2ccccc2C)cc1	2855531	MJJHFLGRJNEQJZ-UHFFFAOYSA-N	373.547	3.232	50	50	FGGA	
COc1cc(C(=O)N/N=C/c2cccc(OC(C)C)c2)cc(OC)c1OC	681608	SVBSFTKHPABPIO-CIAFOILYSA-N	372.421	3.264	50	50	FGGA	
O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(-c2cccs2)n[nH]1	6025573	NUQRVDCXBVGBML-AMCNJHSVSA-N	367.390	3.475	50	50	FGGA	
C[C@H](Cl)C(=O)N1CCC[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1	1875380403	NWSPOYIUZSMFPO-GXFFZTMASA-N	362.779	3.054	50	50	FGGA	
O=C(N/N=C/c1cccc(Cl)c1Cl)[C@H]1COc2ccccc2O1	1226332	KSPGRMGECXOKPG-VLUPQXHSSA-N	351.189	3.284	50	50	FGGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2c(Cl)cccc2Cl)c1	2572281	BIVMNYQBNRWNHH-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
Cc1cccc(C(=O)Nc2ccc(C(=O)NNC(=O)C(C)(C)C)cc2)c1	2887765	BMQSOGAGZHKMML-UHFFFAOYSA-N	353.422	3.054	50	50	FGGA	
CC[C@H](Br)C(=O)Nc1ccc(I)cc1	61487759	ADTVMYSINKRSPB-VIFPVBQESA-N	368.012	3.403	50	50	FGGA	
Cc1ccc([C@@H]2C[C@H]2C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1	4619520	KVBGNVKBNUYMPN-JKSUJKDBSA-N	370.434	3.025	50	50	FGGA	
CCC(=O)Oc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1OC	2852330	XHUJKIZYYKVLPM-LFIBNONCSA-N	371.414	3.349	50	50	FGGA	
O=C(N/N=C/c1cc2c(cc1Cl)OCO2)c1cc(-c2ccccc2)n[nH]1	1210028	OUWZZZOUGSCRTL-AWQFTUOYSA-N	368.780	3.223	50	50	FGGA	
CC(C)(C)c1ccc(O)c(/C=N/NC(=O)c2ccc3c(c2)OCCO3)c1	1173887	CELHUCRKXYXDCD-CIAFOILYSA-N	354.406	3.225	50	50	FGGA	
CCOc1cccc(-c2cc(C(=O)N/N=C(\C)c3ccc(O)cc3)[nH]n2)c1	5319021	NMTSNWFIWATGOM-FYJGNVAPSA-N	364.405	3.335	50	50	FGGA	
Cc1[nH]c2c(C(=O)NCCSSCCC(=O)O)cccc2c1C	1875388703	MTHFECAPBHSWJI-UHFFFAOYSA-N	352.481	3.371	50	50	FGGA	
CCOc1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1O	647691	CJLSASCGTAQBSD-QGZVFWFLSA-N	354.406	3.242	50	50	FGGA	
CCNC(=S)NNC(=O)c1cc(-c2ccccc2)nc2ccccc12	2702356	XPBIGQTZYGORIR-UHFFFAOYSA-N	350.447	3.031	50	50	FGGA	
O=C(N[C@@H](Cl)C(Cl)(Cl)Cl)c1cc2ccccc2oc1=O	1857800255	BPVDFXPGRZWKMT-LLVKDONJSA-N	355.004	3.458	50	50	FGGA	
C/C(CC(=O)Nc1ccccc1)=N\NC(=O)c1ccc(Br)o1	102310315	JJQJERVKDSYTQI-VCHYOVAHSA-N	364.199	3.177	50	50	FGGA	
COc1ccccc1NC(=O)CCC(=O)NN=C(C)c1ccc(C)cc1	245253741	MHSOQHRKIIZCFC-UHFFFAOYSA-N	353.422	3.263	50	50	FGGA	
CCN(CC)C(=S)SCC(=O)/C(C#N)=C1/Nc2ccccc2N1C	2332237343	UPNSCASUNRBSOJ-VBKFSLOCSA-N	360.508	3.212	50	50	FGGA	
COC(=O)c1cc(C)sc1NC(=O)/C(C#N)=C/c1ccc(O)c(OC)c1	6825564	HMSLYHATGMGDGN-KPKJPENVSA-N	372.402	3.103	50	50	FGGA	
CN(C)c1ccc(/C=N/NC(=O)C2=CCN(Cc3ccccc3)CC2)cc1	1234729	VEBRVRXTAKHOJX-XQNSMLJCSA-N	362.477	3.035	50	50	FGGA	
CCn1c(SCC(=O)N/N=C/c2ccccc2)nnc1-c1ccccc1	863944	UCONNGOWJYECBT-DEDYPNTBSA-N	365.462	3.207	50	50	FGGA	
CC(C)(C)[Si](OC[C@@H]1CC[C@@H](O)O1)(c1ccccc1)c1ccccc1	169834913	QWKMRAZBGMXKHO-PXNSSMCTSA-N	356.538	3.060	50	50	FGGA	
CC1(C)Cc2ccccc2C(NNC(=O)c2ccc(Br)o2)=N1	1228320	WIWRQGDKKASJRN-UHFFFAOYSA-N	362.227	3.058	50	50	FGGA	
CC1(C)CN(Cc2ccccc2)C[C@](C)(CI)O1	117955665	FVWQSXIXMQLULE-HNNXBMFYSA-N	359.251	3.491	50	50	FGGA	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)[C@@H](O)c1ccccc1	1214032	RMTALBSDNUFJTA-VQYZLWMVSA-N	360.413	3.449	50	50	FGGA	
CC(C)(C)OC(=O)N1c2ccccc2CC[C@@H]1CCNC(=O)CCl	1875377817	OMQNSNUZRXTDFP-CQSZACIVSA-N	352.862	3.488	50	50	FGGA	
N#C/C(=C/c1ccc(OCC(=O)N2CCOCC2)cc1)c1ccc(F)cc1	1121137	RJHFLIWUFXAPFP-AQTBWJFISA-N	366.392	3.127	50	50	FGGA	
O=C(N/N=C/c1cc2ccccc2nc1Cl)[C@H]1COc2ccccc2O1	1226655	WPOYQKADVRPHTQ-LYUVJKPTSA-N	367.792	3.178	50	50	FGGA	
CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(Cl)cc3)[C@H]2C1	34798537	CHYZXTFGWSBQKZ-ROUUACIJSA-N	363.852	3.085	50	50	FGGA	
CCOc1cccc(/C=N/NC(=O)c2ccc(Br)s2)c1O	663092	JSPOVJBCEHWEOJ-LZYBPNLTSA-N	369.240	3.379	50	50	FGGA	
O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)[C@@H](O)c1ccccc1	1214197	HHZLDCOZYJCCIP-TYJAPOHBSA-N	365.345	3.039	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)[C@@H](C)Oc2ccc(Br)cc2)o1	1233687	ZFZVNLVWIVFRPZ-LBFZPMSMSA-N	351.200	3.268	50	50	FGGA	
N#C/C(=C\c1ccccc1)C(=O)Nc1sc2c(c1C(N)=O)CCCC2	1807539	KJTVGOIEVUTGIS-JLHYYAGUSA-N	351.431	3.271	50	50	FGGA	
Cc1c(C(=O)NN=C(c2ccccc2)c2ccccc2)cnc2ccnn12	2325819790	QCPKVSKEXDHUOY-UHFFFAOYSA-N	355.401	3.220	50	50	FGGA	
C[C@H]1CCc2c(C(=O)NNC(=O)Nc3ccc4c(c3)OCO4)csc2C1	17076444	XPGFUEIBSWETDQ-JTQLQIEISA-N	373.434	3.068	50	50	FGGA	
Cc1cc2c(cc1Br)NC(=O)/C2=N/NC(=O)Nc1ccccc1	5442577	PBKIJAYBGHRDIF-UHFFFAOYSA-N	373.210	3.235	50	50	FGGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2c(Cl)cccc2Cl)cc1	2571832	SKARZQPPFMLTSD-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
CN(C)c1ccc(/C=C(\C#N)C(=O)NCc2ccco2)cc1Br	852531	FQFKJYJQCYJPIF-MDWZMJQESA-N	374.238	3.331	50	50	FGGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/C=C/c1ccccc1	4258841	BFLNTZKEAKNUFM-XPIRNMDISA-N	357.413	3.385	50	50	FGGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(F)c(Br)c1	705847	KMFYRTSKIPUZBI-AWEZNQCLSA-N	363.186	3.403	50	50	FGGA	
CCC[C@@H]1C[C@](C)(c2csc(NNC(=O)c3ccccc3)n2)OC1=O	1196753	ZQDABIRHDOWYIA-FZKQIMNGSA-N	359.451	3.478	50	50	FGGA	
CC1(C)Cc2ccccc2/C(=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)N1	1856015	YIHUOIJCIKHABC-ZCXUNETKSA-N	362.389	3.392	50	50	FGGA	
O=C(NNC(=O)c1ccc(Cl)cc1Cl)Nc1ccc([N+](=O)[O-])cc1	5042087	KUTWXRFNLDYFER-UHFFFAOYSA-N	369.164	3.368	50	50	FGGA	
COc1cccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1OC	634314	XVMLHYWSFSCGFY-MRXNPFEDSA-N	354.406	3.155	50	50	FGGA	
O=P(c1ccccc1)(c1ccccc1)[C@H](O)c1ccc2c(c1)OCO2	655500	NZQPYVLMEYQPGN-FQEVSTJZSA-N	352.326	3.420	50	50	FGGA	
Cc1cc(C(C)(C)C)ccc1OCC(=O)N/N=C1/C(=O)Nc2ccccc21	5613136	YHKMAUXDLBNSDS-UHFFFAOYSA-N	365.433	3.144	50	50	FGGA	
COc1ccc(/C(C#N)=C/c2cc3c(cc2[N+](=O)[O-])OCO3)cc1OC	16671159	IEGPFRWHPAUQCI-WLRTZDKTSA-N	354.318	3.405	50	50	FGGA	
CC(C)c1ccc([C@H]2[C@@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1	19855886	IGBAROISQSVUQE-UXHICEINSA-N	357.461	3.165	50	50	FGGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(OCC(=O)O)cc2)c1	5059132	SCONTOBWNUYZAL-GDNBJRDFSA-N	366.373	3.094	50	50	FGGA	
CCOc1ccc(/C=N/NC(=O)COc2cc(C)ccc2C)cc1OC	2506301	MNAYSSSPIQFRML-CIAFOILYSA-N	356.422	3.240	50	50	FGGA	
O=C(N/N=C\C(Br)=C\c1ccccc1)c1n[nH]c2c1CCCC2	32455469	LQPJMDORWTWCGP-CGRBAXHDSA-N	373.254	3.440	50	50	FGGA	
COc1ccccc1NC(=O)NNC(=O)c1cc2ccccc2cc1O	15934084	YBKASXUXVQKMJS-UHFFFAOYSA-N	351.362	3.021	50	50	FGGA	
COc1ccc(O)c(/C=N/NC(=O)COc2cccc(Cl)c2Cl)c1	2521734	STTQQELCKBWWFV-UFWORHAWSA-N	369.204	3.237	50	50	FGGA	
CSc1ccc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1	17073033	PHZRHOFYOOOBHD-OVCLIPMQSA-N	352.415	3.361	50	50	FGGA	
NC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	2578276	NGLMQVIPZORIIX-UFWORHAWSA-N	352.177	3.215	50	50	FGGA	
CN(C)c1nc(N)nc(/C(C#N)=C/c2ccc3oc4ccccc4c3c2)n1	4602469	YDBIZEBHSZLUGY-UKTHLTGXSA-N	356.389	3.483	50	50	FGGA	
C/C(=N\NC(=O)c1ccccc1I)c1ccco1	4579433	FPXMVLWXPKYBPF-OQLLNIDSSA-N	354.147	3.038	50	50	FGGA	
O=C(NNc1nc(-c2ccncc2)no1)[C@H]1CCC[C@H]1Cc1ccccc1	825304348	VEXJBPMZSIUUMM-IRXDYDNUSA-N	363.421	3.234	50	50	FGGA	
C/C(=N\NC(=O)c1ccc(C)c(Br)c1)c1ccc(O)cc1O	674676	NKMSVTGHOVMMHV-VCHYOVAHSA-N	363.211	3.323	50	50	FGGA	
Cc1ccc(OCC(=O)NNC(=O)Nc2ccc(F)c(Cl)c2)cc1C	13322195	IPLZXQOVIZDNGT-UHFFFAOYSA-N	365.792	3.328	50	50	FGGA	
C/C(=N/NC(=O)[C@@H]1COc2cc3ccccc3cc2O1)c1ccccc1O	5031361	ZZUFZTDZVUVXJO-CWGWECIMSA-N	362.385	3.226	50	50	FGGA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2)C(C#N)=C(N)O1	729219	YTDBRICSKDPWNN-QGZVFWFLSA-N	372.421	3.129	50	50	FGGA	
COc1ccc(/C(C)=N\NC(=O)CSc2nc3ccccc3n2C)cc1	945954	ZUNNJMKENTYEGZ-BKUYFWCQSA-N	368.462	3.214	50	50	FGGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(C)cc4)c32)ccc1O	1174836	QSXLAIFDBIFQHG-QGZVFWFLSA-N	374.400	3.318	50	50	FGGA	
O=C(CCC(=O)Nc1cccc2ccccc12)N/N=C/c1ccccc1O	5777647	XGPDEAFKXBGFOK-HYARGMPZSA-N	361.401	3.414	50	50	FGGA	
Cc1ccsc1/C=N/NC(=O)c1ccccc1I	1228014	HDWBRSKLMNRFRP-OVCLIPMQSA-N	370.215	3.425	50	50	FGGA	
O=c1sc2ccccc2n1C[C@@H](Br)CBr	5740051	UJYIJENTURBHFP-ZETCQYMHSA-N	351.063	3.221	50	50	FGGA	
CCCCOc1ccc(/C=N/NC(=O)COc2ccccc2OC)cc1	2901965	KNZDWHDOZKKPTE-KGENOOAVSA-N	356.422	3.403	50	50	FGGA	
CCCc1[nH]nc2c1[C@H](c1ccc([N+](=O)[O-])c(Cl)c1)C(C#N)=C(N)O2	1197457	CISCHLQWKBWVPG-CYBMUJFWSA-N	359.773	3.142	50	50	FGGA	
Cn1nc(C(F)(F)F)c(/C=C(\C#N)C(=O)NC2CCCCC2)c1Cl	222257802	MIVAMKPFVPCSDH-VQHVLOKHSA-N	360.767	3.448	50	50	FGGA	
Cc1ccc(OCC(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1	1220176	ROFBJXVIDZZYMO-UHFFFAOYSA-N	367.232	3.450	50	50	FGGA	
Cc1ccccc1[C@@H]1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CC(C)(C)C2	2541780	IVSQNINEFMSVIW-GOSISDBHSA-N	350.466	3.208	50	50	FGGA	
COc1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1OC	2566797	NUNLXRWCTJYFKE-VCHYOVAHSA-N	363.211	3.230	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)c2[nH]nc(-c3ccccc3)c2C)ccc1O	17179666	JRDPOVJIXSUREJ-CIAFOILYSA-N	364.405	3.253	50	50	FGGA	
COc1ccc(Br)cc1[C@H]1C(C#N)=C(N)Oc2cc(O)ccc21	823000	NJWFZJUUHKNJCO-INIZCTEOSA-N	373.206	3.381	50	50	FGGA	
CCOc1ccc(NC(=O)NNC(=O)c2cc3ccccc3cc2O)cc1	945094	JYRPCHJCZWAUPO-UHFFFAOYSA-N	365.389	3.411	50	50	FGGA	
Cc1cc2c(c(=O)n1Cc1ccccc1)[C@@H](c1ccccc1)C(C#N)=C(N)O2	1472149	KYZCGEGELCYBOL-FQEVSTJZSA-N	369.424	3.423	50	50	FGGA	biogenic
COc1ccc([C@@H]2C(C#N)=C(N)Nc3onc(C(C)(C)C)c32)c(OC)c1	59925822	JVZASMHLKUXMCN-CQSZACIVSA-N	354.410	3.241	50	50	FGGA	
Cc1cc(Cl)ccc1NC(=O)CCC(=O)N/N=C/c1ccc(O)cc1	1949311	JMDLSVBGFFMPFB-RGVLZGJSSA-N	359.813	3.223	50	50	FGGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/C(C)=C\c2ccccc2)cc1	43761056	HEOQVVKNQNYLCH-WQGZHNTLSA-N	351.406	3.229	50	50	FGGA	
CNC(=S)NNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12	6734728	ULCWKYZPSDVGDV-UHFFFAOYSA-N	370.865	3.294	50	50	FGGA	
O=C(CSCc1ccc(F)cc1)NNC(=S)Nc1ccccc1F	6829338	VMXIAIRDQXAKHK-UHFFFAOYSA-N	367.446	3.216	50	50	FGGA	
COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccc(OC)cc3)n[nH]2)cc1	12343190	JKYMZWCOHCFQEG-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
C/C(=N\NC(=O)c1n[nH]c2c1C[C@@H](C(C)(C)C)CC2)c1ccccc1O	5353168	ATKLJHKNIQNWMN-XMOVILSBSA-N	354.454	3.420	50	50	FGGA	
C[C@@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(O)cc1	4366700	MEAPDYBUTZNJDW-VDCVXVNISA-N	363.211	3.072	50	50	FGGA	
CCn1c2ccccc2c2cc(/C=N/NC(=O)C[n+]3ccccc3)ccc21	1826859	FSPNEZJUJPEJOV-HZHRSRAPSA-O	357.437	3.252	50	50	FGGA	
O=C(CCl)N1CCN2C(=O)c3ccccc3[C@@]12c1ccc(Cl)cc1	1382758	KAAXKGCLBNYJEE-SFHVURJKSA-N	361.228	3.078	50	50	FGGA	
O=C(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2ccccc2cc1O	4992252	RUQASCNFRUGACE-UHFFFAOYSA-N	368.305	3.119	50	50	FGGA	
CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1	2913757	HCKZUUZDQIKPEF-CQSZACIVSA-N	352.387	3.440	50	50	FGGA	
O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)[C@@H](O)c1ccccc1	1210662	HNARPCRISWIXDR-UWSDUSPXSA-N	372.222	3.114	50	50	FGGA	
N#CC1=C(N)Oc2c(oc(CO)cc2=O)[C@H]1c1ccc(-c2ccccc2)cc1	17143695	FBOZFZZJZYAJLS-IBGZPJMESA-N	372.380	3.017	50	50	FGGA	
CCOc1ccc(CC(=O)NNC(=O)Nc2ccc(F)c(Cl)c2)cc1	2851737	JOFYNDRIAKULKQ-UHFFFAOYSA-N	365.792	3.273	50	50	FGGA	
O=C(NNc1nc(-c2ccncc2)no1)[C@@H]1CCC[C@@H]1Cc1ccccc1	825304347	VEXJBPMZSIUUMM-IAGOWNOFSA-N	363.421	3.234	50	50	FGGA	
COc1cccc(NC(=S)NNC(=O)[C@H]2C[C@H]2c2ccc(C)cc2)c1	653531	RPVHOQAUUATDQQ-IRXDYDNUSA-N	355.463	3.125	50	50	FGGA	
O=C(NNC(=S)NC1CC1)c1cc(-c2cccs2)nc2ccccc12	15909402	PGEIOSBZBBXZBH-UHFFFAOYSA-N	368.487	3.235	50	50	FGGA	
Cc1ccc(N2C[C@@H](C(=O)Oc3ccc([N+](=O)[O-])cc3)CC2=O)cc1C	1124735	IHAQFPNGRSQOSB-AWEZNQCLSA-N	354.362	3.170	50	50	FGGA	
NNC(=O)C(CCN1CC2CCC1CC2)(c1ccccc1)c1ccccc1	71770730	KGYDIQAEMYZCLZ-UHFFFAOYSA-N	363.505	3.227	50	50	FGGA	
C/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)c1cccc(NC(=O)C2CC2)c1	5020841	MWZYWSUEBZJLCG-MTJSOVHGSA-N	366.377	3.097	50	50	FGGA	
O=C(NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1)Nc1ccccc1	2857256	KZMJYRNXKMCTMX-UHFFFAOYSA-N	374.400	3.405	50	50	FGGA	
CC(C)Oc1cccc(C(=O)N/N=C/c2coc3ccccc3c2=O)c1	15933924	MOLBUNHJTCFQFA-SRZZPIQSSA-N	350.374	3.344	50	50	FGGA	
CCn1c(SCC(=O)N/N=C/c2ccccc2O)nc2ccccc21	730030	PATTXQMFXSJDLA-YBFXNURJSA-N	354.435	3.004	50	50	FGGA	
O=C(CNC(=O)c1ccc(Cl)cc1Cl)N/N=C/c1ccc(F)cc1	2172448	PQHYIMAJORTJGG-ODCIPOBUSA-N	368.195	3.013	50	50	FGGA	
Cc1ccc([C@]23C[C@@H]2CN(C(=O)/C(C#N)=C/c2cc(C#N)n(C)c2C)C3)cc1	2325888006	LWMWATDZQLECKR-ANZIGNBUSA-N	370.456	3.221	50	50	FGGA	
COC(=O)CSC1=C(C#N)[C@H](c2ccccc2C)C2=C(CCCC2=O)N1	1142836	BIZVVJWZGZIYDB-SFHVURJKSA-N	368.458	3.330	50	50	FGGA	
Cc1cccc(NC(=O)C(=O)N/N=C/c2cc3ccccc3nc2Cl)c1	4282984	YWQPZLGLBNXSQT-SRZZPIQSSA-N	366.808	3.285	50	50	FGGA	
Cc1cc(C)c([C@@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CN1CCCC1	6492437	SHEZXGZOZWGLOU-LJQANCHMSA-N	363.465	3.149	50	50	FGGA	
CN(C)N1C(N)=C(C#N)[C@@H](c2cccc3ccccc23)C2=C1CCCC2=O	1080047	CFMLSXCHQVXECP-HXUWFJFHSA-N	358.445	3.417	50	50	FGGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)[C@H]1COc2ccccc2O1	1226324	KUZCMAAZZWIOLG-ODGHKMFZSA-N	351.189	3.284	50	50	FGGA	
COc1ccc(NC(=O)NNC(=O)COc2ccc3ccccc3c2)cc1	8157594	QBTPRDFYVUHPCS-UHFFFAOYSA-N	365.389	3.080	50	50	FGGA	
C[C@@H](Oc1ccccc1Cl)C(=O)NNC(=O)c1ccccc1Cl	2763525	DKSWKPIIIVGLAQ-SNVBAGLBSA-N	353.205	3.222	50	50	FGGA	
Cc1cc(O[C@@H](C)C(=O)NNC(=O)NC2CCCCC2)cc(C)c1Cl	2853174	DOXSIDVKFDHXGF-ZDUSSCGKSA-N	367.877	3.387	50	50	FGGA	
CCCNC(=O)NNC(=O)c1ccc(COc2ccc(CCC)cc2)o1	6947418	UQGMHUGBKUTDDH-UHFFFAOYSA-N	359.426	3.165	50	50	FGGA	
CCNC(=S)NNC(=O)c1cc(-c2cccc(C)c2)nc2ccccc12	13470937	ZSROCMDTTVKBRJ-UHFFFAOYSA-N	364.474	3.339	50	50	FGGA	
N#C/C(=C\c1ccc(O)c(Br)c1)C(=O)NCc1ccccc1	1206550	LAIHQXSWWMRHAW-RIYZIHGNSA-N	357.207	3.378	50	50	FGGA	
Cc1cc(/C=C(\C#N)C(=O)NC2=NCCS2)c(C)n1-c1ccccc1F	192692826	OYEVSEJVYQRKIX-XNTDXEJSSA-N	368.437	3.359	50	50	FGGA	
Cc1cc(C(=O)NNC(=S)N[C@H](C)c2ccccc2)c2ccccc2n1	13483211	CLSFCARTCOTXFJ-CQSZACIVSA-N	364.474	3.413	50	50	FGGA	
O=C(CSCc1ccccc1F)NNC(=S)Nc1ccccc1F	17075426	CIIOMFLVOJPZND-UHFFFAOYSA-N	367.446	3.216	50	50	FGGA	
COC(=O)CCCC[C@@H]1SC[C@H](NC(=O)c2ccccc2)[C@H]1Cl	244584379	CYFNCZCKUMVNJB-OFQRWUPVSA-N	355.887	3.241	50	50	FGGA	
CN(C)Cc1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1	799747435	ADNRXEVXHXVSBX-UHFFFAOYSA-N	362.355	3.396	50	50	FGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccccc1C(F)(F)F	712348	CSIGDDYIFZBBAH-CQSZACIVSA-N	352.312	3.350	50	50	FGGA	
COc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3cn[nH]c3)c2C)cc1	207360833	GXTLDGRQNOLOIH-CXUHLZMHSA-N	361.405	3.372	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)c2cc3ccccc3cc2O)ccc1O	704459	BNDPJCZVGNMZPA-CIAFOILYSA-N	350.374	3.414	50	50	FGGA	
CCN(C(=O)[C@H](C)Cl)C1CCN(c2cc(C)nc(C(C)C)n2)CC1	1875364707	RBWIUZDQYJEGPR-AWEZNQCLSA-N	352.910	3.353	50	50	FGGA	
COc1cc(/C=C(\C#N)c2nc(O)c3ccccc3n2)cc(OC)c1OC	16973002	KVJQYCLXJHKNCV-MDWZMJQESA-N	363.373	3.425	50	50	FGGA	
CN(C)c1ccc(/C=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc1	3147531	CVKSGGBKIKBLTF-QPSGOUHRSA-N	359.245	3.036	50	50	FGGA	
CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CCl	34925356	GFZGMULCZOKUER-UHFFFAOYSA-N	359.607	3.284	50	50	FGGA	
CCN(CC)c1ccc(C=NNC(=O)CSc2nc(C)cc(C)n2)cc1	22078618	IATSRUSMLVYHNI-UHFFFAOYSA-N	371.510	3.182	50	50	FGGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC(F)(F)F)cc1	3135154	HECDRMVZXFCZJG-AWEZNQCLSA-N	350.296	3.400	50	50	FGGA	
O=C(N/N=C\c1ccc(Br)cc1)c1ccc(Cn2cccn2)o1	32573596	HNMDBQUDQYTEPV-ZDLGFXPLSA-N	373.210	3.051	50	50	FGGA	
COc1ccc(/C=N/NC(=O)COc2cccc3ccccc23)cc1OC	1210472	PQVJIZRAZBYHEI-LPYMAVHISA-N	364.401	3.386	50	50	FGGA	
C=CCOc1ccc(C(=O)N/N=C(\C)CC(=O)Nc2ccccc2)cc1	5612683	WKYVTRODMAVKPX-PXLXIMEGSA-N	351.406	3.386	50	50	FGGA	
CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3OC)[nH]n2)cc1	5297118	SIPOLHVPHJETPC-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
COc1ccc(C2=C(C#N)[C@H](c3ccc([N+](=O)[O-])cc3)C(C#N)=C(N)O2)cc1	6181846	JGRGTBRCYWTMBH-SFHVURJKSA-N	374.356	3.346	50	50	FGGA	
CCCc1n[nH]c2c1[C@@H](c1c(Cl)cccc1[N+](=O)[O-])C(C#N)=C(N)O2	5151892	KRDRLSOBLNOMAZ-GFCCVEGCSA-N	359.773	3.142	50	50	FGGA	
O=C(N/N=C/c1ccc(Cl)cc1)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1	946110	IMOCWBQIVOOPTO-VXLYETTFSA-N	369.768	3.402	50	50	FGGA	
C/C(CC(=O)Nc1c(C)cc(C)cc1C)=N\NC(=O)c1ccc(O)cc1O	5112883	RJBQDYYYNUGFRI-HYARGMPZSA-N	369.421	3.158	50	50	FGGA	
COc1cccc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)c1OC	3903173	LPEUZDJJSQKHJK-CIAFOILYSA-N	364.405	3.166	50	50	FGGA	
Cc1ccc(C)c(NC(=S)NNC(=O)c2ccc(Br)o2)c1	13468990	ZBCDIULMPGHKDR-UHFFFAOYSA-N	368.256	3.290	50	50	FGGA	
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)cc1	1196644	JBSSILGSJFIOPI-NTEUORMPSA-N	369.808	3.058	50	50	FGGA	
CCOC(=O)C[PH](c1ccccc1)(c1ccccc1)c1ccccc1	100651245	ULPAFXWDUMLWIV-UHFFFAOYSA-N	350.398	3.276	50	50	FGGA	
C[C@H](Br)C(=O)N(C)c1ccc(I)cc1	725327743	HWWDDWRFHMNPGP-ZETCQYMHSA-N	368.012	3.037	50	50	FGGA	
CCOC(=O)COc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2C)cc1	13896157	GTBBOZKSYQJGIM-ATVHPVEESA-N	364.401	3.483	50	50	FGGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(OC)c1C	1228327	QDKQHEPNBOBGRC-QGZVFWFLSA-N	368.433	3.463	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2O)cc1C	2325809563	JGJIUHLMEFWQCF-GIJQJNRQSA-N	363.211	3.236	50	50	FGGA	
C[C@H](Cl)C(=O)N[C@@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1	1875363959	FYMDFOGHUWYSAQ-BLLLJJGKSA-N	365.260	3.441	50	50	FGGA	
COc1cc2c(cc1OC)[C@@]1(CBr)N(CC2)C(=O)OC1(C)C	1065849	NUYOLRUMPWRIAB-MRXNPFEDSA-N	370.243	3.081	50	50	FGGA	
COCc1cc([C@@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC	1003011	GXCMQPIUKNIDGX-FXAWDEMLSA-N	374.444	3.435	50	50	FGGA	
CC(C)(C)OC(=O)[C@@H]1CC[C@H]1C(=O)N1CCC2(CC1)C[C@@H]2Br	1875296156	HTYKXVZUDXWROX-UPJWGTAASA-N	372.303	3.130	50	50	FGGA	
N#C/C(=C/c1cn(Cc2ccccc2)nc1-c1cccnc1)C(=O)NC1CC1	211562282	HQIDKRQIZFPKSV-WQRHYEAKSA-N	369.428	3.179	50	50	FGGA	
O=C(N/N=C/c1ccc(Cl)c(Cl)c1)[C@@H]1COc2ccccc2O1	1226327	NOEPULDFUBZJSA-UZSVJVCZSA-N	351.189	3.284	50	50	FGGA	
CCOc1cccc(-c2cc(C(=O)N/N=C(\C)c3ccc(N)cc3)[nH]n2)c1	5318883	JLQUVIKEHBGANJ-LPYMAVHISA-N	363.421	3.212	50	50	FGGA	
Cc1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2Cl)cc1	2143112	MKHJZHDGJCYIOU-UHFFFAOYSA-N	353.205	3.142	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2cc(C)n[nH]2)cc1OCc1ccccc1	3903178	LGQVNNBARUIFFL-CIAFOILYSA-N	364.405	3.070	50	50	FGGA	
C[C@H](Cl)C(=O)N[C@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1	1875364233	JXTUMHZZWPHZKL-KBPBESRZSA-N	358.825	3.328	50	50	FGGA	
O=P(CS(=O)(=O)c1ccccc1)(c1ccccc1)c1ccccc1	690425	JOQBGSBDKFITDP-UHFFFAOYSA-N	356.383	3.432	50	50	FGGA	
N#CC1=C(N)Oc2c(c(=O)[nH]c3ccccc23)[C@H]1c1ccc(F)c(F)c1	753445	ISKRCILCNGJECN-HNNXBMFYSA-N	351.312	3.024	50	50	FGGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1ccc2ccccc2n1	822015	QVPYALHPZLFTPX-VXLYETTFSA-N	370.206	3.467	50	50	FGGA	
Cc1cc(C)c([C@H]2C(C#N)=C(N)Oc3n[nH]c(C)c32)cc1CN1CCCC1	6492436	SHEZXGZOZWGLOU-IBGZPJMESA-N	363.465	3.149	50	50	FGGA	
COc1c([N+](=O)[O-])cccc1P(=O)(c1ccccc1)c1ccccc1	8455793	AQUOGCVNANIZDZ-UHFFFAOYSA-N	353.314	3.243	50	50	FGGA	
Cc1cc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc(C)c1Cl	1234691	CKPXUTVNSCVRLZ-REZTVBANSA-N	367.814	3.456	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)CNc2ccccc2OC)cc1	3577256	KWMZHKICBQYBTB-HYARGMPZSA-N	354.454	3.104	50	50	FGGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)c1ccccc1Br	4229186	GYOOMAAQWQFSMG-VXLYETTFSA-N	370.206	3.055	50	50	FGGA	
CCOc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OC)cc3)n[nH]2)cc1	9329595	NQJGYGFWTRAZRN-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
O=C(N/N=C1/C(=O)N(Cc2ccccc2)c2ccccc21)c1ccccc1O	100500126	XOZLLPQKDYRVGA-BSYVCWPDSA-N	371.396	3.073	50	50	FGGA	
O=C(CSCc1ccccc1)NNC(=S)Nc1ccc(F)cc1F	6529664	XKETYILCUGUGFY-UHFFFAOYSA-N	367.446	3.216	50	50	FGGA	
O=C(N/N=C1\[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@]2(Br)C[C@H]4[C@@H]3[C@@H]12)Nc1ccccc1	257347402	HCFSRGORWIYYSO-WMWYPMKWSA-N	372.266	3.459	50	50	FGGA	
COc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])cc1OC	1191381	ZXHISSNWOUAOOK-KPKJPENVSA-N	371.324	3.297	50	50	FGGA	
Cc1n[nH]c2c1[C@H](c1cc(Br)c(C)s1)C(C#N)=C(N)O2	792573	TZQQBLUPPAMXEL-NSHDSACASA-N	351.229	3.069	50	50	FGGA	
COc1ccccc1P(=O)(c1ccccc1OC)c1ccccc1OC	137101119	HKCUQWYESZMLMF-UHFFFAOYSA-N	368.369	3.352	50	50	FGGA	
CCCCN(CCCC)c1cc(C)nc(SCC(=O)NNC(C)C)n1	5298108	ZFEAYAYESPCFIV-UHFFFAOYSA-N	367.563	3.313	50	50	FGGA	
COc1cccc(-n2nnc(C(=O)Nc3ccc(SC#N)cc3)c2C)c1	11690176	JDXBTHZAGBDYIX-UHFFFAOYSA-N	365.418	3.410	50	50	FGGA	
O=C(COc1ccc2ccccc2c1)NNC(=O)c1cccc(Cl)c1	1212459	BHUQPNMDEBTMFX-UHFFFAOYSA-N	354.793	3.333	50	50	FGGA	
Cc1cc([C@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)c(C)s1	1427999	LPXFZFLCBSTPRP-INIZCTEOSA-N	363.442	3.435	50	50	FGGA	
COC(=O)CSC1=C(C#N)[C@@H](c2ccccc2C)C2=C(CCCC2=O)N1	1142839	BIZVVJWZGZIYDB-GOSISDBHSA-N	368.458	3.330	50	50	FGGA	
C=CCc1cccc(/C=N/NC(=O)CSc2nc3ccccc3[nH]2)c1O	2916151	YDXNTNGCWKZJOT-RGVLZGJSSA-N	366.446	3.239	50	50	FGGA	
CC/C(=N\NC(=O)CSc1nc2ccccc2n1C)c1ccc(O)cc1	28350447	MTAQPZRHHIFALF-RCCKNPSSSA-N	368.462	3.302	50	50	FGGA	
C=CCOc1ccc(/C=N/NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1	4372811	OSDUVUXOOPLIJS-ZXOFLVKFSA-N	369.377	3.077	50	50	FGGA	
CCC[C@H]1C[C@](C)(c2csc(NNC(=O)c3ccccc3)n2)OC1=O	1196751	ZQDABIRHDOWYIA-SCLBCKFNSA-N	359.451	3.478	50	50	FGGA	
COc1ccc([C@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(OC)c1	830364	QROSYVCSWZUJSB-HNAYVOBHSA-N	360.417	3.297	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)c2cccc(Br)c2)ccc1O	855478	VTIIUUNBOOTHPW-VCHYOVAHSA-N	363.211	3.317	50	50	FGGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1	4372560	XKZXATXADZJIPK-DEDYPNTBSA-N	371.393	3.303	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2cc(-c3ccco3)n[nH]2)cc1	6380240	WVEXERBBNVGHOT-DEDYPNTBSA-N	351.410	3.280	50	50	FGGA	
Cc1ccc(N2C(=O)C[C@H](N(C(=O)CCl)C3CCCCC3)C2=O)cc1	217040430	UUDJUFZDFTZSIS-INIZCTEOSA-N	362.857	3.027	50	50	FGGA	
Cc1cc2c(cc1Br)NC(=O)/C2=N\NC(=O)c1ccccc1C	5447732	QTHOMYYPOVKSHY-UHFFFAOYSA-N	372.222	3.152	50	50	FGGA	
O=C(NNC(=O)c1ccccc1-c1nc2ccccc2[nH]1)c1ccccc1	846838	KMDBYKJPJLWSKT-UHFFFAOYSA-N	356.385	3.305	50	50	FGGA	
CCN(CC)P(=O)(c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	2309030	VCRIURPDBRZWCE-UHFFFAOYSA-N	363.310	3.074	50	50	FGGA	
CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1	2168297	HCKZUUZDQIKPEF-AWEZNQCLSA-N	352.387	3.440	50	50	FGGA	in-vitro
CCOC(=O)CSC1=C(C#N)[C@@H](c2cccc3ccccc23)CC(=O)N1	2361538	KURSWRSZBRPKBO-MRXNPFEDSA-N	366.442	3.475	50	50	FGGA	
Cc1cc(C)c2c3c(sc2n1)[C@@]1(CCN(C)C[C@H]1C)C(C#N)=C(N)O3	229972228	LLQUIEVPVPAXDR-NSPYISDASA-N	354.479	3.209	50	50	FGGA	
O=C(Oc1cccc(/C=N/NC(=O)c2ccccn2)c1)c1cccc(F)c1	1213444	MEVCVAFUTXXWTI-YDZHTSKRSA-N	363.348	3.204	50	50	FGGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCCC1)c1ccccn1	4180772	MYNQQQXSMDMENI-KGENOOAVSA-N	367.409	3.134	50	50	FGGA	
CCC[C@H]1C[C@@](C)(c2csc(NNC(=O)c3ccccc3)n2)OC1=O	1196754	ZQDABIRHDOWYIA-UGSOOPFHSA-N	359.451	3.478	50	50	FGGA	
O=C(N/N=C1\[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@]2(Br)C[C@H]4[C@H]3[C@@H]12)Nc1ccccc1	257347401	HCFSRGORWIYYSO-KAGMUTQRSA-N	372.266	3.459	50	50	FGGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)[C@H]1COc2ccccc2O1	1226336	FJBJFLIYHUKSJP-ODGHKMFZSA-N	351.189	3.284	50	50	FGGA	
C[C@H](Cl)C(=O)N[C@@H]1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C1	1875364237	JXTUMHZZWPHZKL-UONOGXRCSA-N	358.825	3.328	50	50	FGGA	
CCOc1ccccc1-c1cc(C(=O)N/N=C(\C)c2cccc(O)c2)[nH]n1	946681	VMMDAXRUBHBFFY-FYJGNVAPSA-N	364.405	3.335	50	50	FGGA	
COc1ccc(C(=O)NNc2nc3ccccc3nc2C(F)(F)F)cc1	5359348	SRFSICKEXHCLNB-UHFFFAOYSA-N	362.311	3.414	50	50	FGGA	
CCNC(=S)NNC(=O)c1cc(-c2ccccc2C)nc2ccccc12	8828976	XVTAZPVCTMUAAU-UHFFFAOYSA-N	364.474	3.339	50	50	FGGA	
C[C@@H](Cl)C(=O)N(C)Cc1cccc(NS(=O)(=O)c2ccccc2)c1	1875364193	JPEIMGPTOBCIPU-CYBMUJFWSA-N	366.870	3.073	50	50	FGGA	
COc1ccc(/C=N/NC(=O)Cc2cccs2)cc1Br	1455469	JJDSIZANACBCSM-CXUHLZMHSA-N	353.241	3.212	50	50	FGGA	
C=CCOc1ccccc1/C=N/NC(=O)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1	4366409	WUMBSBKUGZXYTN-GNUZOCDUSA-N	369.377	3.077	50	50	FGGA	
O=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C/c1cccc([N+](=O)[O-])c1	3089851	BDWXCTBTXLGGKD-YBFXNURJSA-N	374.784	3.117	50	50	FGGA	
Cc1ccc(C(=O)N[C@H](NC(=N)c2ccccc2)C(Cl)Cl)cc1	3137365	PEWGVQLEBWPHNB-INIZCTEOSA-N	350.249	3.470	50	50	FGGA	
CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)[nH]n2)cc1	945629	MSMRDYFOSNGQKV-CIAFOILYSA-N	352.369	3.378	50	50	FGGA	
COc1nccnc1NNC(=O)[C@H]1C[C@H]1c1cc(Cl)cc(Cl)c1	131850984	KSPZTTYZWVDPCI-RYUDHWBXSA-N	353.209	3.039	50	50	FGGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1	4372534	JIXWUHUEIZELLH-DEDYPNTBSA-N	371.393	3.303	50	50	FGGA	
O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1cc(-c2ccccc2)n[nH]1	4066971	DXSZWTCLAHLHGX-UPINRHINSA-N	361.361	3.414	50	50	FGGA	
CCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2c1c(=O)n(C)c1ccccc21	1427794	OJCDESNHSUEPEJ-SFHVURJKSA-N	373.412	3.155	50	50	FGGA	
CCCCn1c(=O)c(C(=O)N/N=C/c2ccccc2)c(O)c2ccccc21	299738201	IYIPJAPEBMNCOZ-HYARGMPZSA-N	363.417	3.271	50	50	FGGA	
COc1ccccc1/C=C/C=N/NC(=O)c1cc(-c2ccc(C)o2)n[nH]1	4033867	KMUUYHSRMWYYGP-YVUBOPQPSA-N	350.378	3.416	50	50	FGGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccccc1O	1233683	YIETXMNRHGUAJJ-HPAYWCODSA-N	363.211	3.072	50	50	FGGA	
CSc1nc(C)c(CCC(=O)NNc2cccc3cnccc23)c(C)n1	170684265	UVRPZOKCQPNDIC-UHFFFAOYSA-N	367.478	3.439	50	50	FGGA	
Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc([N+](=O)[O-])s2)c(C)c1	6189632	ARQLNSQWGWQULD-VCHYOVAHSA-N	374.422	3.142	50	50	FGGA	
COC(=O)N1[C@]23CCCC[C@]12C[C@@H](Br)[C@H](Br)C3	1721995	ZYSHFWMDSDURTO-IXIFJJFMSA-N	367.081	3.441	50	50	FGGA	
O=C(CCl)NC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100855397	LPDODXJFQOXDAC-UHFFFAOYSA-O	368.824	3.293	50	50	FGGA	
Cc1ccc([C@H]2C[C@H]2C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1	4619521	KVBGNVKBNUYMPN-HZPDHXFCSA-N	370.434	3.025	50	50	FGGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1	2565184	NGVXXTGGPGSCPH-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@H]1c1ccc(F)c(F)c1	822976	MRQVLNQYXNHCAX-HNNXBMFYSA-N	352.296	3.289	50	50	FGGA	
O=C(NNc1ccc(C(F)(F)F)cn1)c1ncccc1C(F)(F)F	131679123	JGDSSUJJFKUVSN-UHFFFAOYSA-N	350.222	3.271	50	50	FGGA	
Cc1cc2cc(C(=O)NCCSSCCC(=O)O)ccc2cn1	1875388549	GFCNIGPOURORNW-UHFFFAOYSA-N	350.465	3.129	50	50	FGGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1cccc(Cl)c1	4282240	YIMWAPVXKFKPQS-FSJBWODESA-N	365.820	3.373	50	50	FGGA	
OB(O)c1ccc(-c2ccc(-c3csc(-c4cccnc4)n3)cc2)cc1	169744722	DPNCWVXNIXFYHI-UHFFFAOYSA-N	358.231	3.219	50	50	FGGA	
COc1ccccc1C(=O)NNC(=O)Nc1cccc(Cl)c1Cl	2167869	HIBIGHQIOBDFLC-UHFFFAOYSA-N	354.193	3.469	50	50	FGGA	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1cc(-c2ccc(Cl)cc2)n[nH]1	5297304	KYAAGZAQQZTYPP-VXLYETTFSA-N	369.768	3.402	50	50	FGGA	
COc1cc(C(=O)N/N=C/c2cccc3cccnc23)cc(OC)c1OC	1209920	PCWMEIISRLGUOC-WSDLNYQXSA-N	365.389	3.025	50	50	FGGA	
O=C(NNC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1)[C@H]1CC12CCC2	788162	SDXKORGGFFWGJO-RTBURBONSA-N	360.457	3.330	50	50	FGGA	
CC1=C(C)C[C@@H](C(=O)O)[C@@H](C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)C1	2805968	JRTJPERNIASBRX-DLBZAZTESA-N	372.465	3.192	50	50	FGGA	
COc1ccc(OC)c([C@H]2C(C#N)=C(N)Oc3cc(O)c(Cl)cc32)c1	759646	KATXVBPGZVCUQJ-QGZVFWFLSA-N	358.781	3.281	50	50	FGGA	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Cl)cc2)cc1	655089	AWEDOOMVQVNAQD-LLVKDONJSA-N	368.842	3.062	50	50	FGGA	
O=C(Cc1ccc(Br)cc1)N/N=C/c1cnc2ccccc2n1	695875	DBNPAVOYCBCHOX-RGVLZGJSSA-N	369.222	3.085	50	50	FGGA	
COC(=O)[C@H](C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169838067	FEGOPXSXQDUYIB-QGZVFWFLSA-N	356.538	3.372	50	50	FGGA	
CCn1c(SCC(=O)N/N=C/c2ccc(F)cc2)nc2ccccc21	1475141	JQQWRGWARNVCJH-RGVLZGJSSA-N	356.426	3.438	50	50	FGGA	
O=C(NNC(=O)c1cccc(Br)c1)c1cccc(Cl)c1	1230099	YOPDTNFZUJZMGR-UHFFFAOYSA-N	353.603	3.177	50	50	FGGA	
CCOC(=O)/C(C#N)=C/c1[nH]c(C(=O)OCc2ccccc2)c(C)c1C	1617892	MPBVQSVVYMHVPJ-MHWRWJLKSA-N	352.390	3.459	50	50	FGGA	
O=C(Cl)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2ccccc12	2556843	CDECDNASIKPCAM-KRWDZBQOSA-N	373.861	3.495	50	50	FGGA	in-vitro
CC(=O)[C@@H]1C(=O)N(c2ccccc2)C(N)=C(C#N)[C@@H]1c1ccc(C)cc1C	994148	GQTUFNFTOMLBES-PMACEKPBSA-N	359.429	3.333	50	50	FGGA	
C/C(CC(=O)Nc1ccccc1)=N\NC(=O)COc1ccc(Cl)cc1	102309511	XHCLVWOGORFKOD-FYJGNVAPSA-N	359.813	3.240	50	50	FGGA	
CNC(=S)NNC(=O)c1ccc(COc2cc(C)ccc2C(C)C)o1	17074439	FHBWJRDZUGHUJU-UHFFFAOYSA-N	361.467	3.029	50	50	FGGA	
O=C(Cc1ccc(-c2ccccc2)cc1)NNC(=S)NCc1ccco1	2850895	LYXUSHHTEQYHOM-UHFFFAOYSA-N	365.458	3.185	50	50	FGGA	
Cn1c(/C=N/NC(=O)c2ccccc2Br)nc2ccccc21	100447471	UQXURCDEPPHUHS-VCHYOVAHSA-N	357.211	3.100	50	50	FGGA	
Cc1cccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c1	1080071	QFEMDXLLVDVDAM-SFHVURJKSA-N	350.466	3.208	50	50	FGGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)cc1OC	5044914	GRIOPVOPNWOTAY-QGZVFWFLSA-N	374.400	3.312	50	50	FGGA	
CCOC(=O)[C@H](C)SC1=C(C#N)[C@H](c2ccccc2Cl)CC(=O)N1	2340393	JRFSZPBWSPJBCA-JQWIXIFHSA-N	364.854	3.363	50	50	FGGA	
Cc1ccc(N2C(=O)C[C@@H](N(C(=O)CCl)C3CCCCC3)C2=O)cc1	217040388	UUDJUFZDFTZSIS-MRXNPFEDSA-N	362.857	3.027	50	50	FGGA	
C=CCc1ccccc1OCC(=O)N/N=C/c1ccc(O)c(OCC)c1	2543947	KVZNXCGZVOTMJW-FYJGNVAPSA-N	354.406	3.049	50	50	FGGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(Cl)cc1Cl	1923361	PDRMDAIUYLAWOA-ODCIPOBUSA-N	368.195	3.013	50	50	FGGA	
Cc1ccc(OCCCC(=O)NCCSSCCC(=O)O)c(C)c1	1875388694	MJFFCOAESXUJHD-UHFFFAOYSA-N	371.524	3.435	50	50	FGGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccccn3)c2[C@H]1c1c(F)cccc1Cl	13118183	SYCBJKOGPNFEPV-CYBMUJFWSA-N	367.771	3.482	50	50	FGGA	aggregator
CCCCc1ccc(OCC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)cc1	2081056	DVIYNYOSXVPVDW-DEDYPNTBSA-N	355.394	3.467	50	50	FGGA	
N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1nn(-c2ccccc2)c(N)c1C#N	5018771	TVIRYYSOSPGIJQ-NTEUORMPSA-N	356.345	3.299	50	50	FGGA	
O=C(Cc1c(F)cccc1Cl)NNC(=S)Nc1ccc(F)cc1F	6828605	IVGXQZXUSQEBKB-UHFFFAOYSA-N	373.787	3.318	50	50	FGGA	
O=C(N/N=C/c1ccc2c3c(cccc13)CC2)[C@H]1COc2ccccc2O1	1086337	CUMNWPGXVMNVIU-NVAXRVGSSA-N	358.397	3.229	50	50	FGGA	
COc1ccc(OC)c([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1	634340	FYENFFUDMVVDQW-KRWDZBQOSA-N	354.406	3.155	50	50	FGGA	
Cc1nn(-c2ccccc2)c2c1[C@H](c1cccc([N+](=O)[O-])c1)C(C#N)=C(N)O2	752161	IKKPQOGZZKYVQV-GOSISDBHSA-N	373.372	3.307	50	50	FGGA	
Cc1ccc(C(=O)NNC(=O)Nc2ccc(Cn3ccnc3)cc2)c(C)c1	1875259779	CYBMHMGJFBFYDX-UHFFFAOYSA-N	363.421	3.015	50	50	FGGA	
Cc1cccc(/C=N\NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c1O	12362597	GSPLOROXCCEQBK-VCYKRWNGSA-N	362.385	3.144	50	50	FGGA	
CC(=O)Oc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	1051152	RUVUSXJXOXZCNJ-KRWDZBQOSA-N	352.390	3.063	50	50	FGGA	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@@H]2c1ccccc1Cl	1427034	JQCZTSIYXYOOFF-INIZCTEOSA-N	363.804	3.410	50	50	FGGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1cc(-c2ccccc2Cl)n[nH]1	867770	ALBQNHXPCBNFIR-VXLYETTFSA-N	369.768	3.402	50	50	FGGA	
CCCCC(=O)Nc1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1	2883735	FAHXYXLXGLKCBP-UHFFFAOYSA-N	367.449	3.209	50	50	FGGA	aggregator
COc1ccc(C(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)cc1OC	4302922	CSGMLMVZDCMFKN-GIJQJNRQSA-N	363.757	3.029	50	50	FGGA	
CCCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2[nH]nc(-c3ccncc3)c21	4171009	DRJWJGNEJSELDM-KRWDZBQOSA-N	373.416	3.479	50	50	FGGA	
CCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccc(OC)cc21	40424502	BUSVEUMKIXHTKG-QOCHGBHMSA-N	365.433	3.366	50	50	FGGA	in-vitro
COC(=O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)N1C(=O)OC(C)(C)C	195902009	HGHGHRORRVDFRJ-RYUDHWBXSA-N	373.522	3.086	50	50	FGGA	
C/C(=N\NC(=O)c1cc(-c2cccs2)n[nH]1)c1ccc([N+](=O)[O-])cc1	12362463	BTEBYNCOCAMMOV-LICLKQGHSA-N	355.379	3.200	50	50	FGGA	
CC(=O)Nc1ccc(SS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	638554	JAHDWOJBMXXCEL-UHFFFAOYSA-N	364.448	3.084	50	50	FGGA	
O=C(Cc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccc(Br)c1	1192731	SYEYUSAMVURHMN-LICLKQGHSA-N	362.183	3.050	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)COc2cccc3ccccc23)ccc1O	2565190	VZQLKQBHBAAKFL-LPYMAVHISA-N	364.401	3.473	50	50	FGGA	
O=C(N/N=C/c1ccccc1O)c1cccc(OC(F)(F)C(F)F)c1	655059	HHNOLZHIDYBSKF-ZVBGSRNCSA-N	356.275	3.393	50	50	FGGA	
Cc1cc(C)nc(SCC(=O)NN=Cc2c(O)ccc3ccccc23)n1	244795401	RFSVUGNDVWRRHX-UHFFFAOYSA-N	366.446	3.195	50	50	FGGA	
Cc1ccccc1/C=N/NC(=O)c1cccc(I)c1	1229614	RXVAKEBQWHRJPB-LICLKQGHSA-N	364.186	3.364	50	50	FGGA	
O=C(N/N=C/[C@H]1CC=CCC1)c1cccc(I)c1	4564967	SCWLJXOBDODMMN-YAFRSCOQSA-N	354.191	3.363	50	50	FGGA	
Cc1ccc2[nH]c([C@@H]3CCCN(S(=O)(=O)CCCCCl)C3)nc2c1	170599268	CKIUWNNQUBANET-CQSZACIVSA-N	369.918	3.400	50	50	FGGA	
CC[C@H](Nc1ccccc1)C(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1	1203930	CAFWKKYHKKMDKM-REIAIGDLSA-N	371.437	3.053	50	50	FGGA	
COc1nccnc1NNC(=O)[C@@H]1C[C@H]1c1cc(Cl)cc(Cl)c1	131850772	KSPZTTYZWVDPCI-NWDGAFQWSA-N	353.209	3.039	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2cccc(Br)c2)cc1OC	778058	QVVXTJUXISKCRX-VCHYOVAHSA-N	363.211	3.230	50	50	FGGA	
C/C(=N\NC(=O)COc1ccccc1[N+](=O)[O-])c1ccc2c(c1)CCCC2	4989854	GFAIYKVYLBTJEY-KGENOOAVSA-N	367.405	3.393	50	50	FGGA	
C[C@H](NC(=S)NNC(=O)CSCc1ccccc1)c1ccccc1	6468088	QQYGKEFUEXHQLO-AWEZNQCLSA-N	359.520	3.176	50	50	FGGA	
CCOc1ccccc1-c1cc(C(=O)N/N=C(\C)c2ccc(O)cc2)[nH]n1	868114	XHUAHBUGXKFJHL-FYJGNVAPSA-N	364.405	3.335	50	50	FGGA	
O=C(Cc1cccc2ccccc12)N/N=C/c1cc2ccccc2[nH]c1=O	10847952	PWPLDLGDHXNIRU-OEAKJJBVSA-N	355.397	3.374	50	50	FGGA	
COC(=O)CCCC[C@@H]1SC[C@@H](NC(=O)c2ccccc2)[C@H]1Cl	2897189	CYFNCZCKUMVNJB-IJEWVQPXSA-N	355.887	3.241	50	50	FGGA	biogenic
CN(C)N1C(N)=C(C#N)[C@H](c2c(F)cccc2Cl)C2=C1CCCC2=O	1080067	OVARTHOBUHQEJG-OAHLLOKOSA-N	360.820	3.056	50	50	FGGA	
O=C(N/N=C/c1ccc(Br)cc1)c1cc(=O)[nH]c2ccccc12	15724480	IQSYSXRZRSVSDW-VXLYETTFSA-N	370.206	3.055	50	50	FGGA	
O=S(=O)(CC=C(CBr)CBr)c1ccccc1	101051633	JYCBJFTWHCRUQP-UHFFFAOYSA-N	368.090	3.177	50	50	FGGA	
CN(C)c1ccc(/C=N/NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)cc1	867713	QJPWPJYJBGASMG-CIAFOILYSA-N	351.385	3.046	50	50	FGGA	
CCOC(=O)c1c(NC(=O)CC)sc2c1CC[C@@H](Br)C2=O	5296839	RXQVUJDGBBBGCF-MRVPVSSYSA-N	374.256	3.166	50	50	FGGA	
O=C(N/N=C1/CCSC1)c1cnn(-c2ccccc2)c1C(F)(F)F	4750858	TYPMIBYZLYQYBF-JMIUGGIZSA-N	354.357	3.114	50	50	FGGA	
CC(=O)c1cc(C(=O)NNc2ccc(Br)c(C)c2)n(C)c1	176149245	YDDLCAKKRVAWEU-UHFFFAOYSA-N	350.216	3.056	50	50	FGGA	
Cc1cc(Cl)ccc1NC(=O)C(=O)N/N=C/c1ccc(Cl)cc1	2892230	WOCRJNXOUHOMMX-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@H]1c1ccc(OC)c(C)c1OC	1228333	CYPWQXLETIYPFP-MRXNPFEDSA-N	372.421	3.047	50	50	FGGA	
C/C(=N/NC(=O)c1ccoc1C)c1cccc(NC(=O)c2cccnc2)c1	6527136	BZEJFDFZXCXMQJ-QRVIBDJDSA-N	362.389	3.389	50	50	FGGA	
O=C(COc1ccc2c(c1)CCCC2)N/N=C/c1ccc([N+](=O)[O-])cc1	39930218	YEOYIBIHZGOBPY-UDWIEESQSA-N	353.378	3.003	50	50	FGGA	
Cc1c(C(=O)NCCSSCCC(=O)O)cnn1C1CCCCC1	1875388834	SAZFJKDFZQQRNE-UHFFFAOYSA-N	371.528	3.283	50	50	FGGA	
O=C(N/N=C/c1ccc(F)cc1)C(=O)Nc1ccc(Cl)c(Cl)c1	2571796	PHGAJLQLMYRFAK-UFWORHAWSA-N	354.168	3.221	50	50	FGGA	
C=CCOc1cccc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)c1	6846352	SDSMWBPFRSNJNL-CIAFOILYSA-N	371.824	3.302	50	50	FGGA	
CCOc1ccc(Br)cc1/C=N/NC(=O)c1ccccc1O	1406014	UMHHVURQZHMZGL-VCHYOVAHSA-N	363.211	3.317	50	50	FGGA	
Cc1c(C(=O)NNc2nc3ccccc3c(=O)[nH]2)sc2ccccc12	137194334	ZVRCAKDNNJBGPY-UHFFFAOYSA-N	350.403	3.203	50	50	FGGA	
Cc1ccccc1CSCC(=O)NNC(=S)N[C@H](C)c1ccccc1	6789599	PSCDXMPKJIOTJD-OAHLLOKOSA-N	373.547	3.485	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)COc2ccc(Cl)cc2[N+](=O)[O-])s1	1209330	DFTCJEMAFWJGSK-FRKPEAEDSA-N	353.787	3.147	50	50	FGGA	
O=C(N/N=C/C=N/NC(=O)c1ccccc1Cl)c1ccccc1Cl	4471784	ZZGGPBDNRNNXEX-LQGKIZFRSA-N	363.204	3.125	50	50	FGGA	
CCOC(=O)C1=C(C)N=C2SC(C#N)=C(N)N2[C@@H]1c1ccccc1Cl	4502852	AGWJJKWWGBTDGU-CQSZACIVSA-N	374.853	3.288	50	50	FGGA	
C/C(=N\NC(=O)c1ccncc1)c1cccc(NC(=O)C2CCCC2)c1	17072702	VTEYSQKCTKOJPY-OEAKJJBVSA-N	350.422	3.364	50	50	FGGA	
Cc1c(C(=O)N2CCN(C(=O)[C@@H](C)Cl)CC2)sc2ccccc12	1875364163	GLOUCVQFRQJDSV-GFCCVEGCSA-N	350.871	3.121	50	50	FGGA	
COc1ccc(Br)cc1/C=N/NC(=O)c1ccc2nc[nH]c2c1	2338293	BHBSHBNFEYTLJA-DNTJNYDQSA-N	373.210	3.098	50	50	FGGA	
COc1ccc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(OC)c1	830362	QROSYVCSWZUJSB-DNVCBOLYSA-N	360.417	3.297	50	50	FGGA	
COc1nccnc1NNC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl	131976572	RQQGVWKPZALEQA-MNOVXSKESA-N	353.209	3.039	50	50	FGGA	
O=C(N/N=C1\[C@H]2[C@H]3C[C@H]4[C@H]5C[C@@](Br)([C@H]1[C@H]35)[C@@H]24)Nc1ccccc1	257347404	HCFSRGORWIYYSO-YMLUPELFSA-N	372.266	3.459	50	50	FGGA	
CCc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc1	100406049	ZZXKGCDMGJPEAV-KRWDZBQOSA-N	356.381	3.390	50	50	FGGA	
CC[C@@H](Br)C(=O)Nc1ccc(I)cc1	61487760	ADTVMYSINKRSPB-SECBINFHSA-N	368.012	3.403	50	50	FGGA	
Cc1ccc(C(C)C)c(OCC(=O)N/N=C/c2ccc(C(=O)O)cc2)c1	3092327	CYBBJAMRNYKFNQ-SRZZPIQSSA-N	354.406	3.346	50	50	FGGA	
CCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3O)[nH]n2)cc1	4135671	UMOKFDGYRVZTSF-FYJGNVAPSA-N	364.405	3.335	50	50	FGGA	
O=C(N[C@@H](C(Cl)Cl)S(=O)(=O)c1ccccc1)c1ccccc1	820660	BDUGAJHHOWEAQD-OAHLLOKOSA-N	358.246	3.020	50	50	FGGA	
CCOCc1c(C)cc(C)c([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)c1C	4713445	CXEQEWXYGGKYDI-SFHVURJKSA-N	352.438	3.398	50	50	FGGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccccc1F	2141495	WBUAXQOFFQJBNB-ODCIPOBUSA-N	368.195	3.013	50	50	FGGA	
CC(=O)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1	1185290	HOOGICVLGVNFBH-VIZOYTHASA-N	352.144	3.087	50	50	FGGA	
COc1ccc(NC(=S)NNC(=O)c2oc3ccccc3c2C)cc1	6572106	KPEIZQOSOPFWAT-UHFFFAOYSA-N	355.419	3.381	50	50	FGGA	
O=C(N/N=C/c1ccc(Cl)c(Cl)c1)[C@H]1COc2ccccc2O1	1226328	NOEPULDFUBZJSA-ODGHKMFZSA-N	351.189	3.284	50	50	FGGA	
COc1cccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)sc2ccccc32)c1	1429313	MLCQEXBUZQAUJB-MRXNPFEDSA-N	362.410	3.488	50	50	FGGA	
O=C(NNC[C@@H](O)Cn1c2ccccc2c2ccccc21)c1ccccc1	1203834	PNHNTMUZJMZHKF-QGZVFWFLSA-N	359.429	3.090	50	50	FGGA	
CC(/C=N/NC(=O)c1nn(C)c(C)c1Br)=C\c1ccccc1	667594	DRNNFMJVOAGOKN-SLCIPMMZSA-N	361.243	3.310	50	50	FGGA	
Cc1ccc(CSCC(=O)NNC(=S)N[C@@H](C)c2ccccc2)cc1	6788264	UOXQLDCQXVFENO-HNNXBMFYSA-N	373.547	3.485	50	50	FGGA	
CCCc1n[nH]c2c1[C@@H](c1ccccc1Br)C(C#N)=C(N)O2	32508956	WVOLIHWSVIHHHU-ZDUSSCGKSA-N	359.227	3.343	50	50	FGGA	
CN(C)N1C(N)=C(C#N)[C@H](c2ccc(F)cc2)C2=C1CC(C)(C)CC2=O	1177251	HPABDGKALLQURB-KRWDZBQOSA-N	354.429	3.039	50	50	FGGA	
N#CC1=C(N)SC(N)=C(C#N)C1c1cccc(OCc2ccccc2)c1	1022853	KNJHFQWAZSOMQS-UHFFFAOYSA-N	360.442	3.484	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)c2cccc(I)c2)s1	4989877	XUFZXILJIGBAJK-OVCLIPMQSA-N	370.215	3.425	50	50	FGGA	
COc1ccc(C(=O)NCCSSCCC(=O)O)c2sccc12	1875388504	DPYQJXXVBCSLNY-UHFFFAOYSA-N	371.505	3.496	50	50	FGGA	
O=C(N/N=C/[C@@H]1CC=CCC1)c1cccc(I)c1	1187405	SCWLJXOBDODMMN-HPUUJOOBSA-N	354.191	3.363	50	50	FGGA	
O=C(O)CCSSCCNC(=O)C1(c2cccc(Cl)c2)CC1	1875388641	JXZUGWXETPGODD-UHFFFAOYSA-N	359.900	3.344	50	50	FGGA	
C[C@H](Br)C(=O)N1C(=O)c2ccccc2OC12CCCCC2	26892976	APCHXTHKSJHPPE-NSHDSACASA-N	352.228	3.492	50	50	FGGA	
O=C(CCl)Nc1c(Br)cc([N+](=O)[O-])cc1Br	5510896	BWZYUNXEARRGLW-UHFFFAOYSA-N	372.400	3.297	50	50	FGGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2cccc(Br)c2)cc1	4199136	YJEFOLILBYRJIO-YBFXNURJSA-N	374.238	3.100	50	50	FGGA	
CCOC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccco2)c(OCC)c1	957967	VBQOVEQZRNUBMR-GXDHUFHOSA-N	355.346	3.368	50	50	FGGA	
O=C(N/N=C/c1cc([N+](=O)[O-])ccc1Cl)c1cc(-c2ccccc2)n[nH]1	5126149	CSZYSURQQURPAZ-VXLYETTFSA-N	369.768	3.402	50	50	FGGA	
CCOC(=O)C/C(C)=N/NC(=O)[C@H]1CC1(c1ccccc1)c1ccccc1	4950254	XJYJXAKCVGMKAK-KMYAOZERSA-N	364.445	3.438	50	50	FGGA	
N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1c1cccc(Cl)c1	757987	UIMAETXKSXZKFA-OAHLLOKOSA-N	362.772	3.481	50	50	FGGA	
O=C(CCn1nc(C(F)(F)F)cc1C1CC1)N/N=C\c1cccs1	4510923	JUQRZUFCLPOUSU-OCKHKDLRSA-N	356.373	3.381	50	50	FGGA	
Cc1ccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2C)cc1C	13322191	QLCZRVSHFKEJAH-UHFFFAOYSA-N	361.829	3.497	50	50	FGGA	
Cc1ccsc1/C=N/NC(=O)C(O)(c1ccccc1)c1ccccc1	2766154	CFGKCBPIVPKVJO-KGENOOAVSA-N	350.443	3.443	50	50	FGGA	
O=C(NN=C(S)Nc1ccccc1)c1cccc(Br)c1	3167596	UAOMZMKPGNWYHM-UHFFFAOYSA-N	350.241	3.492	50	50	FGGA	
C[C@@]1(C(=O)N/N=C/c2c(F)c(F)c(F)c(F)c2F)CC1(Cl)Cl	2090479	JKFKIDAMDCXOGR-ATCKXDPOSA-N	361.097	3.416	50	50	FGGA	
CCOc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)cc1	1193566	WQCPXOAEQGQVOZ-UDWIEESQSA-N	368.462	3.214	50	50	FGGA	
CCCc1[nH]nc2c1[C@H](c1ccc(Br)s1)C(C#N)=C(N)O2	32558247	GPPPTUIUUOLGBN-NSHDSACASA-N	365.256	3.404	50	50	FGGA	
O=C(N/N=C/c1cc2c(cc1Br)OCO2)c1cccc(F)c1	1229845	KXUCMDPQGBPZLR-CNHKJKLMSA-N	365.158	3.081	50	50	FGGA	
CCc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)s1	1432445	LCOIMLLMURMYTQ-INIZCTEOSA-N	363.442	3.381	50	50	FGGA	
O=C(COc1ccc(OCc2ccccc2)cc1)N/N=C/c1ccco1	3167157	SOKCHBAKEIJBOT-FYJGNVAPSA-N	350.374	3.388	50	50	FGGA	
COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccccc3)[nH]n2)c(OC)c1	5402715	QFBWLBMJXMPWLO-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
CC(C)c1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NN)cc3N2)cc1	1069021	IBVASICUJBWLCW-TZMCWYRMSA-N	367.375	3.270	50	50	FGGA	
OB(O)c1ccc(-c2csc(-c3ccc(-c4ccccc4)cn3)n2)cc1	169744721	BSXIBVIMFORFRB-UHFFFAOYSA-N	358.231	3.219	50	50	FGGA	
O=C(O)CCSSCCNC(=O)[C@@H]1CC=CC[C@H]1C(F)(F)F	1875388642	JYVUVILATJFMGC-NXEZZACHSA-N	357.419	3.103	50	50	FGGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C(C)(C)C)c32)ccc1O	4648313	XNFXQGKFJRRXIK-CQSZACIVSA-N	354.410	3.030	50	50	FGGA	
Cn1cc(/C=N\NC(=O)c2cncc(Br)c2)c2ccccc21	32666347	FMXOGBGZKAVDHU-UWVJOHFNSA-N	357.211	3.100	50	50	FGGA	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)C(=O)Nc1ccccc1	4283533	MUDDHTDFKIJPOM-HZHRSRAPSA-N	373.412	3.354	50	50	FGGA	
CCO[Si](CC[Si](OCC)(OCC)OCC)(OCC)OCC	169744756	IZRJPHXTEXTLHY-UHFFFAOYSA-N	354.592	3.083	50	50	FGGA	
C[C@@H](C(=O)N/N=C/c1ccc(Cl)cc1Cl)n1nnc2ccccc21	1070043	YEDFVVVEUZPLRC-XPAGJJBOSA-N	362.220	3.449	50	50	FGGA	
CCCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1	4259939	FZJRJFWKCWMJKI-FYJGNVAPSA-N	370.405	3.093	50	50	FGGA	
Cc1ccccc1CSCC(=O)NNC(=S)Nc1cccc(F)c1	6789629	QGRUZHHJHRQEQO-UHFFFAOYSA-N	363.483	3.385	50	50	FGGA	
O=C(NNC(=O)c1ccccc1Cl)c1cccc(Br)c1	1230109	ZXBWCAJRPJGNDR-UHFFFAOYSA-N	353.603	3.177	50	50	FGGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccccc1[N+](=O)[O-]	253431551	HJJGTLSWANHUCX-QGMBQPNBSA-N	368.176	3.431	50	50	FGGA	
CCn1c(SCC(=O)N/N=C/c2cccs2)nnc1-c1ccccc1	863962	JTNCVAOUSIUHMU-WOJGMQOQSA-N	371.491	3.269	50	50	FGGA	
O=C(NNC(=O)[C@H]1Cc2c(ccc3ccccc23)O1)c1ccc(Cl)cc1	1394578	JFLUYRYNTILLRS-GOSISDBHSA-N	366.804	3.258	50	50	FGGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2Cl)n[nH]1	867778	GYMFCVARGNMLPB-VXLYETTFSA-N	369.768	3.402	50	50	FGGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccn2)cc1)c1cccc(F)c1	1215516	SANYQGILAFMDKB-YDZHTSKRSA-N	363.348	3.204	50	50	FGGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc1	792629	VDANGQOCOBTKTG-IBGZPJMESA-N	358.401	3.408	50	50	FGGA	
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21	4214955	YTKUWDBFDASYHO-UHFFFAOYSA-N	358.269	3.265	50	50	FGGA	biogenic,fda
C=CCOc1ccccc1/C=N/NC(=O)c1cc(OC)c(OC)c(OC)c1	4365951	FPGBBOHBZDVVSS-FYJGNVAPSA-N	370.405	3.041	50	50	FGGA	
C/C(=N\NC(=O)COc1ccc(Cl)cc1[N+](=O)[O-])c1cccs1	4578545	DVJQTFUOOLVASP-CXUHLZMHSA-N	353.787	3.229	50	50	FGGA	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1	2035018	GLFONBITBIYJPS-KRWDZBQOSA-N	372.377	3.451	50	50	FGGA	in-vitro
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(Br)cc1	752483	LOQPLPKHUDLZCH-CQSZACIVSA-N	363.211	3.094	50	50	FGGA	
CCOc1ccc(/C=N\NC(=O)c2ccc(Br)cc2)c(O)c1	16663340	LXQCZAGWUDORGA-ZDLGFXPLSA-N	363.211	3.317	50	50	FGGA	
Cc1ccc([C@H]2[C@@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1	705039	RUBGSNGIOBLHOB-UXHICEINSA-N	357.461	3.129	50	50	FGGA	
COC(=O)N1[C@]23CCCC[C@]12C[C@H](Br)[C@H](Br)C3	100969112	ZYSHFWMDSDURTO-VPIMDHNRSA-N	367.081	3.441	50	50	FGGA	
CCOC(=O)C1=C[C@H]2C=C[C@H]1[C@@H]1[C@H](Br)[C@@H](Br)[C@H]12	254483047	OBJRCCAIJCYYQE-QRRFFOFESA-N	362.061	3.065	50	50	FGGA	
O=C(CCC(=O)Nc1ccc(Br)cc1)N/N=C/c1ccccc1	3099743	KYSPSYDYRMCDNC-XDHOZWIPSA-N	374.238	3.318	50	50	FGGA	
Cc1ccc(/C=N\NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c(O)c1	12362602	VJDCCYQKOQZICI-OERAWDQMSA-N	362.385	3.144	50	50	FGGA	
CCOc1ccccc1/C=N/NC(=O)c1cc(-c2ccccc2OC)n[nH]1	5402875	UOPSQAZAGSUQNQ-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
O=C(NNC(=O)[C@@H]1Cc2c(ccc3ccccc23)O1)c1ccc(Cl)cc1	1394577	JFLUYRYNTILLRS-SFHVURJKSA-N	366.804	3.258	50	50	FGGA	
Cc1cc(C)nc(SCC(=O)N/N=C/c2c(F)cccc2Cl)n1	1468303	KUSXUMHKZBSKSF-CNHKJKLMSA-N	352.822	3.128	50	50	FGGA	
COc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1O	12572611	CWBLDBUQGOLEBC-CIAFOILYSA-N	350.374	3.083	50	50	FGGA	
CC1(C)Cc2c(sc3ncnc(NNC(=O)c4ccccc4)c23)CO1	1193575	WRXYAIKQXUKWLI-UHFFFAOYSA-N	354.435	3.300	50	50	FGGA	
O=C(NNc1nccnc1Cl)[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1	114893885	DQQFMVKJOGTJPQ-MNOVXSKESA-N	356.735	3.396	50	50	FGGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/C=C/c2ccccc2)cc1	2553454	ULOVKONSGODCPO-SKRBABGKSA-N	365.433	3.021	50	50	FGGA	
CCC(=O)Oc1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)cc1OC	3893071	KAXOOPMGKFQHHU-RVDMUPIBSA-N	366.421	3.393	50	50	FGGA	
O=C(NNc1nccnc1Cl)[C@@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1	114894757	RMUIHEBIECKLCH-GHMZBOCLSA-N	356.735	3.396	50	50	FGGA	
C[C@@H](NC(=S)NNC(=O)c1csc2c1CCCC2)c1ccccc1	2792803	YOBSXEHCZULQRQ-GFCCVEGCSA-N	359.520	3.497	50	50	FGGA	
COc1cc(/C=N/NC(=O)COc2cccc3ccccc23)ccc1O	865579	YWKROBMDYUJUCA-CIAFOILYSA-N	350.374	3.083	50	50	FGGA	
CCCOC(=O)CSC1=C(C#N)[C@@H](c2ccccc2Cl)CC(=O)N1	9087480	HHPQZZGOQDPZOX-GFCCVEGCSA-N	364.854	3.365	50	50	FGGA	
O=C(CSc1nc2ccccc2s1)NNC(=O)NC1CCCCC1	844109	QSHOGCOKAIRKEQ-UHFFFAOYSA-N	364.496	3.052	50	50	FGGA	
O=C(CN1CCCCCCC1)N/N=C/c1ccc(F)c(Br)c1	4990859	QMBRENJLQGZJFC-YBFXNURJSA-N	370.266	3.304	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2cc(Br)ccc2OC)cc1	2388517	HSGBXTYOAXNAIC-VCHYOVAHSA-N	363.211	3.230	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)Cc2cccc([N+](=O)[O-])c2)cc1	253432911	PQSVFKPJJMRNLE-XSFVSMFZSA-N	354.410	3.134	50	50	FGGA	
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccc(CBr)cc2)cc1	71769258	BOCHNTFSFIEKPM-UHFFFAOYSA-N	356.197	3.323	50	50	FGGA	
C=CCOc1ccc(/C=N/NC(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2)cc1	4372812	OSDUVUXOOPLIJS-GNUZOCDUSA-N	369.377	3.077	50	50	FGGA	
CCc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)c2ccccc2C3=O)cc1	756569	ZZXKGCDMGJPEAV-QGZVFWFLSA-N	356.381	3.390	50	50	FGGA	
COc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1	2142422	PPIMWUITVUJSNY-UHFFFAOYSA-N	354.193	3.469	50	50	FGGA	
COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@H]2c1cccc(OC)c1	1426963	ONPSYLBTHCMHCL-AWEZNQCLSA-N	356.403	3.070	50	50	FGGA	
COCc1cc([C@@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC	1003009	GXCMQPIUKNIDGX-YLJYHZDGSA-N	374.444	3.435	50	50	FGGA	
O=C(NN=Cc1ccc2c(c1)CCC2)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5159299	HFQGOLQLZHSIEB-UHFFFAOYSA-N	369.337	3.147	50	50	FGGA	
O=C(CSc1ccc2ccccc2n1)N/N=C/c1cccc([N+](=O)[O-])c1	1226783	LBILXFYZXWPPOI-YBFXNURJSA-N	366.402	3.385	50	50	FGGA	
O=C(NNc1ccc(OC(F)(F)F)cc1)c1nn[nH]c1-c1ccccc1	194217580	FUQFOKVWPWLTHY-UHFFFAOYSA-N	363.299	3.127	50	50	FGGA	
O=C(CSSCC(=O)NCc1ccccc1)NCc1ccccc1	2895857	HJOVBOHRPQPDEZ-UHFFFAOYSA-N	360.504	3.001	50	50	FGGA	
COCc1[nH]nc2c1[C@@H](c1ccc(OC3CCCC3)cc1)C(C#N)=C(N)O2	1425685	GGXZPVNUZBUWMN-KRWDZBQOSA-N	366.421	3.096	50	50	FGGA	
C=CCOc1ccccc1/C=N/NC(=O)C(=O)Nc1cccc2ccccc12	4326931	DQIHYDGWSGDUOL-HZHRSRAPSA-N	373.412	3.493	50	50	FGGA	
Cc1cc(C)nc(SCC(=O)NN=Cc2c(C)[nH]c3ccccc23)n1	243901259	BANQOIGRRRYRMB-UHFFFAOYSA-N	353.451	3.126	50	50	FGGA	
CC(C)(C(=O)NNC(=O)C[C@@H]1OCc2cc(Cl)ccc21)c1ccccc1	846865523	UKRBOGUQMWTASD-KRWDZBQOSA-N	372.852	3.427	50	50	FGGA	
COc1cc(/C=N/NC(=O)CC#N)ccc1OCc1ccccc1Cl	1186744	CXQKLCKFGPNLMI-SRZZPIQSSA-N	357.797	3.291	50	50	FGGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(O)c(OC)c2)cc1	4372636	GVJXYCBNJZIJRM-FYJGNVAPSA-N	372.421	3.109	50	50	FGGA	
C/C(=N\NC(=O)c1cc(-c2ccc(C)o2)n[nH]1)c1ccc([N+](=O)[O-])cc1	4033871	INOWVEZWVOAPAD-WOJGMQOQSA-N	353.338	3.040	50	50	FGGA	
COc1cc(OC)c([N+](=O)[O-])cc1/C=C(/C#N)C(=O)Nc1ccc(F)cc1	15684732	RNDLWTDBBLXXAH-GHXNOFRVSA-N	371.324	3.297	50	50	FGGA	
COC(=O)c1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)cc1	5018507	HENCTKIUHCHVED-LFIBNONCSA-N	369.384	3.177	50	50	FGGA	
C=CCOc1c(Cl)cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1OC	5045419	DKPCMKGRVUNJNK-HNNXBMFYSA-N	372.812	3.163	50	50	FGGA	
O=C(COc1cccc(Cl)c1Cl)NNC(=S)Nc1ccccc1	2543608	ASNGYPZLZGDJLQ-UHFFFAOYSA-N	370.261	3.390	50	50	FGGA	
CC1=C(C)C[C@@H](C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)[C@H](C(=O)O)C1	2805969	JRTJPERNIASBRX-IAGOWNOFSA-N	372.465	3.192	50	50	FGGA	
CCOc1ccc(/C=N/NC(=O)CCC(=O)Nc2ccccc2C)cc1	2895234	WLQVIHZSSVRYMB-KGENOOAVSA-N	353.422	3.263	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)c2cc(Cl)ccc2O)c(O)c1	1185550	SZKUZFZXMZVQGX-RGVLZGJSSA-N	361.829	3.361	50	50	FGGA	
CCOc1cc(/C=C(/C#N)C(N)=O)cc(CSc2ccccc2)c1O	2560267	YKLMGKWXBLSKPK-ZSOIEALJSA-N	354.431	3.475	50	50	FGGA	in-vitro
C[C@H]1CN(C2CCN(Cc3ccc(OCCCCl)cc3)CC2)CCO1	225513936	UNDUGAVWFIJVRT-KRWDZBQOSA-N	366.933	3.379	50	50	FGGA	
Cc1n[nH]c2c1[C@H](c1ccc(-c3cccc([N+](=O)[O-])c3)o1)C(C#N)=C(N)O2	9014750	SYAOPRRQUMTVHP-INIZCTEOSA-N	363.333	3.105	50	50	FGGA	
COc1ccc(C/C(=N\NC(=O)OC(C)(C)C)NCC(F)(F)F)cc1	66323362	AIQLVZCDZJBKLU-UHFFFAOYSA-N	361.364	3.228	50	50	FGGA	
COc1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(N)c2C#N)c(OC)c1	4974017	NGKPFWLTZLZRIE-XNTDXEJSSA-N	371.400	3.408	50	50	FGGA	
CCCCOc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)cc1	4210704	NPHHYFGBUPYPOL-OEAKJJBVSA-N	367.449	3.054	50	50	FGGA	
CC1(C)CN(C(=O)CCCC[C@@H]2CCSS2)C[C@@]2(CCOC2)O1	225442460	CIRPMEYZCLDHDJ-RHSMWYFYSA-N	359.557	3.497	50	50	FGGA	
COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc([N+](=O)[O-])c1O	36748196	AGFLIZFMADHBGE-NTUHNPAUSA-N	353.334	3.163	50	50	FGGA	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(OCC(N)=O)cc2)cc1Cl	1196373	JMQFXISFYNQEHS-RIYZIHGNSA-N	369.808	3.058	50	50	FGGA	
O=C(CN1CCCCCCC1)N/N=C/c1ccccc1Br	4990531	LSDJRDJGYNBBMP-LDADJPATSA-N	352.276	3.165	50	50	FGGA	
CC(C)(C)[Si](C)(C)O[C@H](CN[C@H]1CCS(=O)(=O)C1)C1CCCC1	1875340323	VOFDDOWSAFAFMM-JKSUJKDBSA-N	361.624	3.344	50	50	FGGA	
CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)cc2OC)C(C#N)=C(N)O1	7260878	RRPBYYJAXRJFBR-QGZVFWFLSA-N	372.421	3.129	50	50	FGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccc(Br)c1	783176	OOVYCFMCCNBGLB-AWEZNQCLSA-N	363.211	3.094	50	50	FGGA	
CCCCOc1ccc(C(=O)N/N=C/c2cc3ccccc3[nH]c2=O)cc1	5918681	GKCMJHLOMJQOPY-HYARGMPZSA-N	363.417	3.471	50	50	FGGA	
Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2cn(CC(N)=O)c3ccccc23)c1	863556	FSIJGJRDADZUHI-MHWRWJLKSA-N	372.428	3.289	50	50	FGGA	
CCOc1ccc(/C(C)=N/NC(=O)CSc2nc(C)cc(C)n2)cc1	5464925	CFAJHFLYXKTMJO-KGENOOAVSA-N	358.467	3.125	50	50	FGGA	
O=C(N/N=C/C=C/c1ccccc1)c1cc(-c2ccc3c(c2)OCO3)[nH]n1	4527969	CFPITLRUBFWWPK-XREZVLSMSA-N	360.373	3.234	50	50	FGGA	
C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2cccc3ccccc23)c1O	2553713	TUAFMWRCVCSUHM-OEAKJJBVSA-N	373.412	3.363	50	50	FGGA	
O=C(NNC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccccc1Br	671547	AWVJKZNLIBCYIX-KBPBESRZSA-N	359.223	3.014	50	50	FGGA	
CCn1c(SCC(=O)N/N=C/c2ccccc2OC)nc2ccccc21	1475131	KGVBBTIVXJGCLD-UDWIEESQSA-N	368.462	3.307	50	50	FGGA	
COc1cccc(/C=N/NC(=O)CSc2ccc3ccccc3n2)c1	716717	NZLCCKFCPQIINH-UDWIEESQSA-N	351.431	3.486	50	50	FGGA	
O=C(CC12CC3CC(CC(C3)C1)C2)NNC(=O)Nc1ccc2c(c1)OCO2	5061070	DVWYJYNMKOAMQH-UHFFFAOYSA-N	371.437	3.175	50	50	FGGA	
CC(=O)c1ccc(NC(=S)NNC(=O)c2ccc(OC(C)C)cc2)cc1	1119055	NXRYGDOEGYAIGU-UHFFFAOYSA-N	371.462	3.308	50	50	FGGA	
Cc1ccc2c(c1)/C(=N/NC(=O)COc1cc(C(C)C)ccc1C)C(=O)N2	5647772	DFBAFPLHRWDANT-UHFFFAOYSA-N	365.433	3.278	50	50	FGGA	
C[C@H](C(=O)N(C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101021378	LXGLUKYVNASTBN-LJQANCHMSA-N	362.433	3.457	50	50	FGGA	
O=C(NNC(=O)c1cccs1)c1ccc(NC(=O)c2ccccc2)cc1	2857067	SSNWQDNXQBMUTB-UHFFFAOYSA-N	365.414	3.075	50	50	FGGA	
O=C(NNC(=O)C1CCN(Cc2ccccc2)CC1)c1cccc(Cl)c1	6223100	STOYKLZQTWFPJJ-UHFFFAOYSA-N	371.868	3.013	50	50	FGGA	
CCOC(=O)c1c(NC(=O)N/N=C/c2ccccn2)sc2c1CCCC2	1090227	QHKSUYBZPUUDKO-RGVLZGJSSA-N	372.450	3.354	50	50	FGGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(Cl)cc1Cl	1234813	VDRMWDXQIUBCJY-QGMBQPNBSA-N	368.176	3.431	50	50	FGGA	
CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)c1cccc([N+](=O)[O-])c1	12343225	JJETYWYLPDDYKQ-AIPJJBHZSA-N	353.334	3.143	50	50	FGGA	
N#C/C(=C/c1ccc(N2CCOCC2)o1)C(=O)Nc1ccc(Cl)cc1	4860030	LCHPEAMYWVEQIG-QBFSEMIESA-N	357.797	3.315	50	50	FGGA	
C[C@H](NC(=S)NNC(=O)c1csc2c1CCCC2)c1ccccc1	2792802	YOBSXEHCZULQRQ-LBPRGKRZSA-N	359.520	3.497	50	50	FGGA	
Cc1ccc(-c2cc(C(=O)NNC(=S)Nc3ccccc3)n[nH]2)cc1	6400974	SHZDUJOCDFFSQY-UHFFFAOYSA-N	351.435	3.017	50	50	FGGA	
C[C@H](Cl)C(=O)N(C)Cc1cccc(NS(=O)(=O)c2ccccc2)c1	1875364194	JPEIMGPTOBCIPU-ZDUSSCGKSA-N	366.870	3.073	50	50	FGGA	
COC(=O)c1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1	799750480	CFLATTBASAREIT-UHFFFAOYSA-N	363.295	3.121	50	50	FGGA	
Cc1ccc(OCC(=O)N/N=C/C=C/c2ccc([N+](=O)[O-])cc2)c(C)c1	1954636	AYQXKXUUQMXKGF-YQJIRVCQSA-N	353.378	3.406	50	50	FGGA	
CC(C)(C)C(=O)NC(=S)NNC(=O)c1ccc(-c2ccccc2)cc1	2884325	BQQVOJSHHJPMKP-UHFFFAOYSA-N	355.463	3.035	50	50	FGGA	
C=CCOc1c(Cl)cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1OC	5045420	DKPCMKGRVUNJNK-OAHLLOKOSA-N	372.812	3.163	50	50	FGGA	
CCOC(=O)[C@H]1CCC(F)(F)c2nc(NC(=O)[C@@H](F)Cl)sc2C1	2325897949	NROSOQWPKQEODY-IMTBSYHQSA-N	370.780	3.223	50	50	FGGA	
Cc1nnsc1C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1	5792599	KEEHUVRQNXBFKD-YBFXNURJSA-N	352.419	3.189	50	50	FGGA	
O=C(NNC(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1	975842	MCPVEPUVUFPMSN-UHFFFAOYSA-N	353.603	3.177	50	50	FGGA	
Cc1ccc([C@]23C[C@H]2CN(C(=O)/C(C#N)=C/c2cc(C#N)n(C)c2C)C3)cc1	2325888009	LWMWATDZQLECKR-QWVYSACQSA-N	370.456	3.221	50	50	FGGA	
C[Si](C)(CCCOC[C@@H]1CO1)O[Si](C)(C)CCCOC[C@@H]1CO1	169808168	MFIBZDZRPYQXOM-HZPDHXFCSA-N	362.615	3.024	50	50	FGGA	
CC(C)(C)C[C@H]1CCc2[nH]nc(C(=O)N/N=C/c3ccc(O)cc3)c2C1	5296063	LQDSFNTXLZWWCB-OMBDHMDGSA-N	354.454	3.420	50	50	FGGA	
CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@@H]1c1ccc(Cl)cc1	1051516	TVPZLTGALKVWHU-ZDUSSCGKSA-N	353.205	3.204	50	50	FGGA	
Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccccc1[N+](=O)[O-])C(C#N)=C(N)O2	841919	CMQNJXXDAHODHG-SFHVURJKSA-N	373.372	3.307	50	50	FGGA	
COc1cc(OC)c([N+](=O)[O-])cc1/C=C(/C#N)C(=O)Nc1ccccc1	15684900	YQABSDJAWLHTAV-JYRVWZFOSA-N	353.334	3.158	50	50	FGGA	
CCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccc(OC)cc2)[nH]n1	4953952	CFRLVFBZQMMDFW-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
Cc1nn(CCCl)c(C)c1C(=O)N[C@@H]1COc2c(Cl)cccc21	242389405	ZWYRWLPZEGWEPP-CYBMUJFWSA-N	354.237	3.256	50	50	FGGA	
Cc1cc(O[C@H](C)C(=O)N/N=C/c2ccc3c(c2)OCO3)ccc1Cl	673566	CFDSRKDRDRRXKJ-IDTCLIEOSA-N	360.797	3.295	50	50	FGGA	
C=CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)cc1	4283061	RERNNESQLMSZQO-CIAFOILYSA-N	371.824	3.302	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)[C@]2(C)CC2(Br)Br)cc1	2750470	VLPHOGVNKLAASS-QFULYMJESA-N	374.076	3.341	50	50	FGGA	
COC(=O)CSC1=C(C#N)[C@H](c2ccc(Cl)cc2Cl)CC(=O)N1	9334887	MDRBKBWZWWMIFX-JTQLQIEISA-N	371.245	3.238	50	50	FGGA	
CC(=O)Nc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	793205	MQPLIWSJVREFDY-KRWDZBQOSA-N	351.406	3.096	50	50	FGGA	
CCc1ccc(/C=N/NC(=O)c2cc(-c3cccc([N+](=O)[O-])c3)[nH]n2)cc1	13635948	WELIOCHOKHAZSR-UDWIEESQSA-N	363.377	3.311	50	50	FGGA	
O=CNc1cc([C@@H](O)CBr)ccc1OCc1ccccc1	38298278	HKSUZIIGCSOMPX-HNNXBMFYSA-N	350.212	3.262	50	50	FGGA	in-vitro
CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc1	1427789	VRJYAUGJUZAFKG-GOSISDBHSA-N	373.412	3.155	50	50	FGGA	
COc1cccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1OC	634310	XVMLHYWSFSCGFY-INIZCTEOSA-N	354.406	3.155	50	50	FGGA	
CCCC1=C(C(=O)OCC)[C@@H](c2ccc(OC)c(C)c2)C(C#N)=C(N)O1	22779618	RACZIXOTHDUSTR-KRWDZBQOSA-N	356.422	3.429	50	50	FGGA	
Cc1cccn2c(=O)c(C=C(C#N)C#N)c(N(C)Cc3ccccc3)nc12	170621877	NPNWUQFRBIHQAZ-UHFFFAOYSA-N	355.401	3.070	50	50	FGGA	
O=C(COc1ccccc1Cl)N/N=C/c1cc([N+](=O)[O-])ccc1Cl	4360061	OTCYXHNIQJELKV-QGMBQPNBSA-N	368.176	3.431	50	50	FGGA	
Cc1ccc([C@@]23C[C@@H]2CN(C(=O)/C(C#N)=C/c2cc(C#N)n(C)c2C)C3)cc1	2325888008	LWMWATDZQLECKR-JSGCQRQMSA-N	370.456	3.221	50	50	FGGA	
COc1cc(C(=O)N/N=C2/CCCc3ccccc32)cc(OC)c1OC	32609520	XLQOWYWWYSVPFL-PGMHBOJBSA-N	354.406	3.183	50	50	FGGA	
O=C(N/N=C/c1ccc(Br)s1)c1ccccc1[N+](=O)[O-]	1233768	GBUMCARXCBFGJJ-VGOFMYFVSA-N	354.185	3.183	50	50	FGGA	
C/C=C1\C[N@+]2(CCC)CC[C@]34C(=C(C=O)[C@H]1C[C@@H]32)Nc1c(O)cccc14	252441021	BDPFMCBRYUSSOJ-DIDOZFIKSA-O	351.470	3.487	50	50	FGGA	biogenic
O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc2c(c1)OCO2	1434046	VSEPJTKGNSNXCT-QGMBQPNBSA-N	371.443	3.267	50	50	FGGA	
Cc1ccc([C@H]2[C@H]3CN(C(C)C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1	35366012	RUBGSNGIOBLHOB-PMACEKPBSA-N	357.461	3.129	50	50	FGGA	
O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1	946090	CFBPMYCYBVPRIP-SRZZPIQSSA-N	374.360	3.230	50	50	FGGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccccc2OC)cc1	4366080	WXIZCGIPBIPSFE-KGENOOAVSA-N	356.422	3.403	50	50	FGGA	
CCOc1ccccc1[C@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	831589	WBWXOIUXGOMKKR-KRWDZBQOSA-N	360.369	3.410	50	50	FGGA	
C/C(=N\NC(=O)c1cc(-c2ccc(C)o2)n[nH]1)c1cccc([N+](=O)[O-])c1	4033870	DRSDUQQGTNLOTP-WOJGMQOQSA-N	353.338	3.040	50	50	FGGA	
C/C(=N\NC(=O)c1n[nH]c2c1C[C@@H](C(C)(C)C)CC2)c1cccc(O)c1	5317634	BFULHDANEAEQQD-OMBDHMDGSA-N	354.454	3.420	50	50	FGGA	
Cc1ccc([C@@H]2C[C@@H]2C(=O)NNC(=S)Nc2ccc([N+](=O)[O-])cc2)cc1	4619517	KVBGNVKBNUYMPN-HOTGVXAUSA-N	370.434	3.025	50	50	FGGA	
CCc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1	1080055	SSDHLWPQVWJEBA-IBGZPJMESA-N	364.493	3.462	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1	1210621	DODVQLHRHSDVTE-FPQGOQEYSA-N	355.825	3.152	50	50	FGGA	
O=C(Nc1cc(Br)cc(C(=O)N2CCCC2)c1)[C@H](F)Cl	2325898711	WHBWLURMWPUJSE-NSHDSACASA-N	363.614	3.158	50	50	FGGA	
COc1cccc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC	27271475	MHHHZWBNMRAUPF-RDTXWAMCSA-N	360.417	3.297	50	50	FGGA	
C[C@H](Cl)C(=O)NCc1ccccc1CN1CCN(c2ccccc2)CC1	1875363967	GEJDALJDIZJYDV-KRWDZBQOSA-N	371.912	3.252	50	50	FGGA	
Cc1[nH]c2ccccc2c1/C=N\NC(=O)c1cncc(Br)c1	16134250	VOMIALCGBBMFRZ-OCKHKDLRSA-N	357.211	3.398	50	50	FGGA	
O=C1OC(=O)[C@@H]2[C@@H]1[C@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	100025919	FLBJFXNAEMSXGL-JJGPICPWSA-N	370.830	3.148	50	50	FGGA	
CCCc1[nH]nc2c1[C@@H](c1ccc(Br)s1)C(C#N)=C(N)O2	32558248	GPPPTUIUUOLGBN-LLVKDONJSA-N	365.256	3.404	50	50	FGGA	
CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@H](c3ccc(Cl)cc3)[C@@H]2C1	102568845	CHYZXTFGWSBQKZ-QZTJIDSGSA-N	363.852	3.085	50	50	FGGA	
CCCCC(=O)Nc1ccc(C(=O)NNC(=S)Nc2ccccc2)cc1	2882066	VEGMKNHWPVDMDO-UHFFFAOYSA-N	370.478	3.447	50	50	FGGA	
COC(=O)CSC1=C(C#N)[C@H](c2ccc(C)cc2)C2=C(CCCC2=O)N1	20347960	NURARRFNGUJEPN-SFHVURJKSA-N	368.458	3.330	50	50	FGGA	
COc1ccc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Cl)cc2)cc1	655087	AWEDOOMVQVNAQD-NSHDSACASA-N	368.842	3.062	50	50	FGGA	
COc1ccc(/C(C)=N/NC(=O)c2n[nH]c3c2CCc2ccccc2-3)cc1	5009428	JDGOICSEMLCVDO-LPYMAVHISA-N	360.417	3.338	50	50	FGGA	
Cc1ccc([C@H]2C[C@H]2C(=O)NNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1	2853801	MRJCFBJIZUQFBM-HZPDHXFCSA-N	370.434	3.025	50	50	FGGA	
O=C(N/N=C/c1ccc(F)cc1)C(=O)Nc1cc(Cl)ccc1Cl	2100378	VNJAIQMOQVPVMP-UFWORHAWSA-N	354.168	3.221	50	50	FGGA	
O=P(c1ccccc1)(c1ccccc1)[C@@H](O)c1ccc2c(c1)OCO2	655501	NZQPYVLMEYQPGN-HXUWFJFHSA-N	352.326	3.420	50	50	FGGA	
COc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2)c(OC)c1	8115400	BNFKRDWJEQQPIP-UHFFFAOYSA-N	365.389	3.324	50	50	FGGA	
O=C(Cc1cccc(C(F)(F)F)c1)NNC(=S)Nc1ccccc1	1060527	SBTHNXKGBQHENE-UHFFFAOYSA-N	353.369	3.266	50	50	FGGA	
Cn1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c2ccccc21	6614972	DGKDOWUKTYYXQN-DNTJNYDQSA-N	355.781	3.324	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)c(O)c1	668278	AIKMOTBHRVZUBI-GGVUYJIWSA-N	351.450	3.492	50	50	FGGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccncc3)cc2)c1	2387747	XDLJZPARHSTEPU-OEAKJJBVSA-N	359.385	3.373	50	50	FGGA	
CCCc1n[nH]c2c1[C@H](c1cccc(Br)c1)C(C#N)=C(N)O2	32511732	WJAMSYBZCKTUMW-CYBMUJFWSA-N	359.227	3.343	50	50	FGGA	
CC(C)OC(=O)CSC1=C(C#N)[C@@H](c2ccco2)C2=C(CCCC2=O)N1	2220407	QAZSZOBRUOCVHE-KRWDZBQOSA-N	372.446	3.393	50	50	FGGA	
O=C(COc1cccc(Cl)c1)N/N=C/C=C/c1cccc([N+](=O)[O-])c1	2819875	XRXUMKXTHRIBRA-WSJMPXRGSA-N	359.769	3.442	50	50	FGGA	
COc1cccc2c1OCC/C2=N\NC(=O)[C@@H](C)Oc1ccccc1Cl	43761368	RARZWPXWYWQLDN-GHTHLWOPSA-N	374.824	3.419	50	50	FGGA	
CN(C)c1ccc2c(c1)OC(N)=C(C#N)[C@H]2c1coc2ccccc2c1=O	2498142	VUZWRGDZSJWGLN-IBGZPJMESA-N	359.385	3.077	50	50	FGGA	
CCc1sc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1Br	2807268	UJKQWUSXUHDHHJ-UHFFFAOYSA-N	367.297	3.291	50	50	FGGA	
O=C(CCc1ccc(O)cc1)NN=Cc1cc(Cl)cc(Cl)c1O	254380370	OCBCUXQSEPNPKI-UHFFFAOYSA-N	353.205	3.488	50	50	FGGA	
CCOc1ccc(NC(=O)CCC(=O)N/N=C(\C)c2ccccc2)cc1	5653062	OUIXIMLWXOSMDT-PXLXIMEGSA-N	353.422	3.344	50	50	FGGA	
COc1ccc(C2=C(C#N)[C@@H](c3ccc([N+](=O)[O-])cc3)C(C#N)=C(N)O2)cc1	6181847	JGRGTBRCYWTMBH-GOSISDBHSA-N	374.356	3.346	50	50	FGGA	
COc1cccc(NC(=S)NNC(=O)Cc2c(F)cccc2Cl)c1	6398649	OVZMFUMVNJBHEP-UHFFFAOYSA-N	367.833	3.048	50	50	FGGA	
O=C1OC(=O)[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl	100042815	FLBJFXNAEMSXGL-SWPIGTEOSA-N	370.830	3.148	50	50	FGGA	in-vitro
CCc1ccc([C@@H]2CC(=O)NC(SCC(=O)OC(C)C)=C2C#N)cc1	708564	HHJLDFVZJDBDPS-HNNXBMFYSA-N	358.463	3.272	50	50	FGGA	
C[S@@](=O)c1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1	799748309	OEOFMIICAXOYGS-RUZDIDTESA-N	367.352	3.071	50	50	FGGA	
Cc1cccc2c1N(C)C(=O)/C2=N\NC(=O)COc1ccc2ccccc2c1	4962830	HNVKBTRMMDWCKJ-GFMRDNFCSA-N	373.412	3.024	50	50	FGGA	
CCc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)n(C)c2ccccc32)cc1	1427316	IKUZCOGYUQKGGW-SFHVURJKSA-N	357.413	3.319	50	50	FGGA	
Cc1cc(CN(CC(C)C)C(=O)[C@@H](C)Cl)nc(N2CCCCC2)n1	1875366443	KDSFPXVOMJODRW-OAHLLOKOSA-N	352.910	3.387	50	50	FGGA	
CN(C)N(Cc1ccccc1)C(=O)C(O)(c1ccccc1)c1ccccc1	2860487	UCXFFJPVTKMEJG-UHFFFAOYSA-N	360.457	3.428	50	50	FGGA	
CCn1c(SCC(=O)N/N=C/c2ccc(O)cc2)nc2ccccc21	1192978	SVXNRVFJGVSKIM-YBFXNURJSA-N	354.435	3.004	50	50	FGGA	
CC(/C=C/c1ccccc1)=N\NC(=O)CNC(=O)c1ccc(Cl)cc1	4458596	MGNDALGRSAYQBP-NAVQUYGWSA-N	355.825	3.275	50	50	FGGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1cccnc1	3101629	VHSCAGJSABXOCT-RGVLZGJSSA-N	351.387	3.126	50	50	FGGA	
C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)c1O	4282603	MBFVEAYZSHGMPX-SRZZPIQSSA-N	371.824	3.171	50	50	FGGA	
CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@@H]1c1ccccc1Cl	1480499	IEWWFXFKNBJFRD-ZDUSSCGKSA-N	353.205	3.204	50	50	FGGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)c(OC)c1	8566674	FFIDPYVLZAHMOU-KRWDZBQOSA-N	374.400	3.312	50	50	FGGA	
COc1ccc(/C=N/NC(=O)CSc2nc3ccccc3s2)cc1O	1500939	JEOHQNWRGCOWLK-GIJQJNRQSA-N	373.459	3.253	50	50	FGGA	
CCCc1cc(C(=O)NNC(=O)Nc2ccc(OC)cc2OC)cs1	2855630	LORPDGJICSQBOF-UHFFFAOYSA-N	363.439	3.184	50	50	FGGA	
O=C(O)CC/C(=N\NC(=O)COc1ccc(Cl)cc1)c1ccccc1	4036709	VQWMBGMOCHYRDW-CAPFRKAQSA-N	360.797	3.104	50	50	FGGA	
Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc([N+](=O)[O-])cc1)C(C#N)=C(N)O2	1834023	JQNRRYBMONLNDN-GOSISDBHSA-N	373.372	3.307	50	50	FGGA	
O=C(CCl)N1CCC[C@H](N(CC2CCCCC2)C2CCC(O)CC2)C1	1875387154	RDWDZJBWCZMNFY-XBMUEBEBSA-N	370.965	3.402	50	50	FGGA	
N#C/C(=C/c1cn(CCC(N)=O)c2ccccc12)c1ccc([N+](=O)[O-])cc1	16345416	MEZHYQZQIFUGHP-PTNGSMBKSA-N	360.373	3.489	50	50	FGGA	
CCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2c1c(=O)n(C)c1ccccc21	1427793	OJCDESNHSUEPEJ-GOSISDBHSA-N	373.412	3.155	50	50	FGGA	
O=C(OCc1ccccc1)N1CCC(CI)CC1	34344450	LOWFFKJGPLDVQR-UHFFFAOYSA-N	359.207	3.470	50	50	FGGA	
CCCCCCCCCC(=O)NCC(=O)N/N=C/c1ccc(OC)cc1	102294260	NBQXSSIDJHAAGU-PXLXIMEGSA-N	361.486	3.402	50	50	FGGA	
O=C(COc1cccc2ccccc12)N/N=C/c1cc2ccccc2[nH]c1=O	4229163	BAAFJSKUKFDFMK-YDZHTSKRSA-N	371.396	3.210	50	50	FGGA	
O=C(NNC(=O)c1cccc(Cl)c1)c1ccc(Br)cc1	1230026	MLSJYHFWXWCLBS-UHFFFAOYSA-N	353.603	3.177	50	50	FGGA	
CC(C)(C)c1ccc(OCC(=O)N/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1	36162596	PNPYHOLPMLKTGF-RGVLZGJSSA-N	371.393	3.127	50	50	FGGA	
CC(=C/c1ccccc1)/C=N/NC(=O)CNC(=O)c1cccc(Cl)c1	43761086	QBZPIKQQBLSNGQ-CIQAXZLMSA-N	355.825	3.275	50	50	FGGA	
CN(C(=O)CCl)[C@@H]1CN(C(=O)OC(C)(C)C)CCc2ccccc21	1875376730	GVFUIORXUBIZIN-OAHLLOKOSA-N	352.862	3.218	50	50	FGGA	
CCOc1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1O	647690	CJLSASCGTAQBSD-KRWDZBQOSA-N	354.406	3.242	50	50	FGGA	
N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@H]1c1ccc2c(c1)OCO2	7078083	LSGFUPCPGBWXMJ-INIZCTEOSA-N	358.357	3.024	50	50	FGGA	
O=C(N/N=C/c1ccc(Br)s1)c1cccc([N+](=O)[O-])c1	993962	NPMWGRLXMPLNMQ-VGOFMYFVSA-N	354.185	3.183	50	50	FGGA	
O=C(N/N=C/C(Br)=C/c1ccccc1)[C@@H](O)c1ccccc1	2352659	OBKOJJWAUFNEQD-UNVYESJYSA-N	359.223	3.258	50	50	FGGA	
Cc1ccc(NC(=O)C(=O)N/N=C/c2ccc(Cl)cc2Cl)cc1	2566438	YPULKJJSHLMUFG-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
O=C(N/N=C/c1ccc(O)cc1)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1	6813547	UHZXNNGWPFNXKS-WSDLNYQXSA-N	364.449	3.347	50	50	FGGA	
Cc1c(Cl)cccc1NC(=O)C(=O)N/N=C/c1ccc(Cl)cc1	3148422	XHMWPARTIBXYMY-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
O=C(O)c1ccc2nc(CBr)c(CBr)nc2c1	306147527	QGKACHNDUYVGLW-UHFFFAOYSA-N	360.005	3.118	50	50	FGGA	
Cc1ccccc1CSCC(=O)NNC(=S)Nc1ccccc1F	6789640	XSYZWYWXBJFHSS-UHFFFAOYSA-N	363.483	3.385	50	50	FGGA	
O=C(NNc1nccnc1Cl)[C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1	114894755	RMUIHEBIECKLCH-WDEREUQCSA-N	356.735	3.396	50	50	FGGA	
C/C(=N\NC(=O)c1ccc(C)cc1)c1cc2ccc(N(C)C)cc2oc1=O	825168502	OTBWRLOFVQTQLX-HYARGMPZSA-N	363.417	3.321	50	50	FGGA	
N#CC1=CCN(S(=O)(=O)c2c[nH]c3cc(C(F)(F)F)ccc23)CC1	1875298215	RTLZDVKQRHCKSL-UHFFFAOYSA-N	355.341	3.031	50	50	FGGA	
CC1(C)CN(C(=O)CCCC[C@@H]2CCSS2)C[C@]2(CCOC2)O1	225442491	CIRPMEYZCLDHDJ-PBHICJAKSA-N	359.557	3.497	50	50	FGGA	
COC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cc(Br)c(C)s1	1022105	UDSDKGYEFLVWBH-GFCCVEGCSA-N	369.240	3.074	50	50	FGGA	
O=C(NNc1cc(C(F)(F)F)cc(Cl)n1)c1ccc([N+](=O)[O-])cc1	96179480	PQYVWJFJDAHJGU-UHFFFAOYSA-N	360.679	3.419	50	50	FGGA	
C=CCNC(=S)NNC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12	2112954	HEVQPDVVPFPHFZ-UHFFFAOYSA-N	366.446	3.098	50	50	FGGA	
O=C(CNC(=O)c1cccc2ccccc12)N/N=C/c1ccccc1Cl	4079670	VEYARRFLSLOMAP-FSJBWODESA-N	365.820	3.373	50	50	FGGA	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)[C@H](O)c1ccccc1	1214028	RMTALBSDNUFJTA-CPOKCXMASA-N	360.413	3.449	50	50	FGGA	
O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(-c2ccc3c(c2)OCO3)[nH]n1	1469005	IFZDCAAZQZKGBE-LSHDLFTRSA-N	373.372	3.051	50	50	FGGA	
CC(C)(C)C[C@H]1CCc2[nH]nc(C(=O)N/N=C/c3ccccc3O)c2C1	5296112	DTSKDHOMKCETET-XMOVILSBSA-N	354.454	3.420	50	50	FGGA	
O=C(CCC(=O)N/N=C/C=C/c1ccccc1)N/N=C/C=C/c1ccccc1	2571755	JUGJWQDDHQETCL-BAIJXQEASA-N	374.444	3.397	50	50	FGGA	
OC[C@@H](I)CC(F)(C(F)(F)F)C(F)(F)F	2525717	VCOYOPKEJYAJCN-VKHMYHEASA-N	354.003	3.005	50	50	FGGA	in-vitro
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(OC)c1C	1228326	QDKQHEPNBOBGRC-KRWDZBQOSA-N	368.433	3.463	50	50	FGGA	
C/C(=N\NC(=O)Cn1nnc2ccccc21)c1ccc(Cl)c(Cl)c1	5620929	XPADJHFLZSXDBF-VXLYETTFSA-N	362.220	3.279	50	50	FGGA	
Cn1c(SCC(=O)N/N=C/C=C/c2ccccc2)nc2ccccc21	12428126	SDQJEPZNGZLHFE-ADCWSOHQSA-N	350.447	3.481	50	50	FGGA	
O=C(CCl)N1CCC[C@@H](N(CC2CCCCC2)C2CCC(O)CC2)C1	1875387153	RDWDZJBWCZMNFY-JLAWEPINSA-N	370.965	3.402	50	50	FGGA	
CCCOc1ccc(-c2cc(C(=O)N/N=C/c3ccc(O)cc3)[nH]n2)cc1	4135673	FVVMDCMGRFVMNF-FYJGNVAPSA-N	364.405	3.335	50	50	FGGA	
O=C(N/N=C1\[C@@H]2[C@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4[C@@H](Br)[C@@H]3[C@H]12)Nc1ccccc1	257347328	FBZBNONCKRZHGH-SNANOSOYSA-N	372.266	3.315	50	50	FGGA	
CN(C)N1C(N)=C(C#N)[C@@H](c2ccccc2F)C2=C1CC(C)(C)CC2=O	1080058	RWBGMSBUZSLJOQ-QGZVFWFLSA-N	354.429	3.039	50	50	FGGA	
CCOc1ccccc1/C=N/NC(=O)CSc1nc2ccccc2n1C	1193658	BHYMENAXJGZVBI-UDWIEESQSA-N	368.462	3.214	50	50	FGGA	
COc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)ccc1O	946586	DOKAJUKKYYTNBS-UFWORHAWSA-N	369.204	3.237	50	50	FGGA	
Cc1sc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-]	792572	OHWYOZBFIGHFCU-AWEZNQCLSA-N	359.407	3.416	50	50	FGGA	
Cc1ccc(OCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1C	969276	ZRURFCNHPGFADG-DJKKODMXSA-N	361.785	3.394	50	50	FGGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc(-c2ccc(Cl)cc2)n[nH]1	9066872	WBIVXGAHZOSTHY-VXLYETTFSA-N	369.768	3.402	50	50	FGGA	
C=CCc1cccc(/C=N/NC(=O)CCC(=O)Nc2ccccc2C)c1O	5073640	LTGVPFIDUNEBNH-HYARGMPZSA-N	365.433	3.298	50	50	FGGA	
COc1ccccc1OCC(=O)N/N=C/c1c(O)ccc2ccccc12	1195587	ZKMUWPRVAPTPJZ-CIAFOILYSA-N	350.374	3.083	50	50	FGGA	
COc1cc(/C=N/NC(=O)Nc2ccccc2)cc(Br)c1O	5357174	RRVARKHDLXPSJR-RQZCQDPDSA-N	364.199	3.319	50	50	FGGA	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@H]2c1cccc(Cl)c1	1427037	HLACOBOOFPWQBV-MRXNPFEDSA-N	363.804	3.410	50	50	FGGA	
O=C1OC(=O)[C@H]2[C@@H]1[C@@]1(Cl)C(Cl)=C(Cl)[C@]2(Cl)C1(Cl)Cl	100025927	FLBJFXNAEMSXGL-BPOCMEKLSA-N	370.830	3.148	50	50	FGGA	
Cc1ccsc1[C@@H]1C(C#N)=C(N)N(N(C)C)C2=C1C(=O)CC(C)(C)C2	1080051	VLYQSNJHXONXBM-OAHLLOKOSA-N	356.495	3.269	50	50	FGGA	
Cc1nc([C@H](NC(=O)[C@H](C)Cl)c2ccccc2OC(F)(F)F)no1	1875364688	QGAACLBRWHFALC-WRWORJQWSA-N	363.723	3.110	50	50	FGGA	
O=C(COc1cccc(Cl)c1Cl)N/N=C/c1ccc([N+](=O)[O-])cc1	2521961	FKJYGHUQSOXWPM-QGMBQPNBSA-N	368.176	3.431	50	50	FGGA	
CCCC1=C(C(=O)OCC)[C@@H](c2cccc(OC)c2OC)C(C#N)=C(N)O1	1227883	FPSWTHMLRZIHQG-INIZCTEOSA-N	372.421	3.129	50	50	FGGA	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@@H]2c1ccc(Cl)cc1	1426892	NHHPCVKMDBNTCH-INIZCTEOSA-N	363.804	3.410	50	50	FGGA	
COc1ccccc1NC(=O)CCC(=O)N/N=C/c1ccc(Cl)cc1	5662165	DMGCWPCPESIRCV-UDWIEESQSA-N	359.813	3.218	50	50	FGGA	
CCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(O)cc3)[nH]n2)cc1	5297186	QXZVTZRRUBVQCF-FYJGNVAPSA-N	364.405	3.335	50	50	FGGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1)c1cccnc1	4282729	HFSAMJIWPGEICD-FSJBWODESA-N	363.348	3.204	50	50	FGGA	
O=C(COc1ccc(-c2ccccc2)cc1)NNC(=O)c1ccc(F)cc1	1118709	SZTRRFIMKUBCDL-UHFFFAOYSA-N	364.376	3.333	50	50	FGGA	
CCOC(=O)C1=C(CCl)NC(=O)N[C@@H]1c1ccc(OCC)c(Cl)c1	72265045	RRXQVOLFBSKBPK-CQSZACIVSA-N	373.236	3.149	50	50	FGGA	
Cn1cc(C(=O)NNC(=O)NC23CC4CC(CC(C4)C2)C3)c2ccccc21	5041183	NPFPZJFFQNGDCM-UHFFFAOYSA-N	366.465	3.091	50	50	FGGA	
O=C(NNC(=O)[C@@H]1CC1(c1ccccc1)c1ccccc1)[C@@H]1CC12CCC2	788165	SDXKORGGFFWGJO-OALUTQOASA-N	360.457	3.330	50	50	FGGA	
COc1cccc([C@@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c1OC	27271467	MHHHZWBNMRAUPF-KDOFPFPSSA-N	360.417	3.297	50	50	FGGA	
Cc1cc(C)cc(NC(=S)NNC(=O)c2ccc(Br)o2)c1	6792820	OZBDQJZDAYCYHQ-UHFFFAOYSA-N	368.256	3.290	50	50	FGGA	
O=C(NNC(=S)Nc1ccc(Br)cc1Cl)c1ccco1	2853814	XDJRGVCIQWLVJG-UHFFFAOYSA-N	374.647	3.327	50	50	FGGA	
Cc1c(Cl)cccc1NC(=O)CCC(=O)N/N=C/c1ccc(C#N)cc1	2969981	FMFCEIJKVXPGQB-WSDLNYQXSA-N	368.824	3.389	50	50	FGGA	
O=C(N/N=C/C(Br)=C/c1ccccc1)c1n[nH]c2c1CCC2	13108175	YOXLOCCSYKQCIW-QHSPSIEVSA-N	359.227	3.050	50	50	FGGA	
N#C/C(=C/c1cn(CCC(N)=O)c2ccccc12)c1ccc2c(c1)OCO2	16362032	PRWZAYDCPJZQAE-DHDCSXOGSA-N	359.385	3.310	50	50	FGGA	
CSc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)[nH]c2ccccc32)cc1	753414	NRHCGDJFYZQCOJ-INIZCTEOSA-N	361.426	3.468	50	50	FGGA	
CCCc1[nH]nc2c1[C@@H](c1ccc([N+](=O)[O-])c(Cl)c1)C(C#N)=C(N)O2	1197461	CISCHLQWKBWVPG-ZDUSSCGKSA-N	359.773	3.142	50	50	FGGA	
Cc1cccc(/C=N/NC(=O)c2cccc(I)c2)c1	1087192	DNHATZFOQDCURN-LICLKQGHSA-N	364.186	3.364	50	50	FGGA	
C/C(Cn1nnc2ccccc21)=N\NC(=O)COc1ccc2ccccc2c1	5891289	OLOOYJSWJARTRP-PXLXIMEGSA-N	373.416	3.156	50	50	FGGA	
O=C(CC(=O)N/N=C/C=C/c1ccccc1)N/N=C/C=C/c1ccccc1	2573632	JESSQFXYVVEVNE-OJTVRVRVSA-N	360.417	3.007	50	50	FGGA	
COc1cc(/C=C(\C#N)c2nc3ccccc3n2C)cc([N+](=O)[O-])c1O	35989604	NGZPAHDGBDNDQD-KPKJPENVSA-N	350.334	3.260	50	50	FGGA	
COc1cccc(C(=O)N/N=C\c2coc3ccc(Cl)cc3c2=O)c1	20573216	ZBCNJOXYAYHZOU-UKWGHVSLSA-N	356.765	3.219	50	50	FGGA	
O=P(O)(O)N=P(c1ccccc1)(c1ccccc1)c1ccccc1	98007362	VMHAOWUSNNGUGY-UHFFFAOYSA-N	357.286	3.257	50	50	FGGA	
COc1ccc(P(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1	59144926	UYUUAUOYLFIRJG-UHFFFAOYSA-N	352.370	3.471	50	50	FGGA	in-vitro
CN(CC(Cl)Cl)C(=O)c1cnc2c(cnn2Cc2ccccc2)c1	816628402	UQHAKDQHZNYKLX-UHFFFAOYSA-N	363.248	3.355	50	50	FGGA	
COC(=O)N1[C@]23CCC[C@]12C[C@@H](Br)[C@H](Br)C3	254868995	ZOCWMTAEBWJOTF-PGYAUKMFSA-N	353.054	3.051	50	50	FGGA	
C/C(CC(=O)Nc1ccccc1)=N\NC(=O)COc1ccc(C)c(C)c1	5795174	BQZIIBICVGPXSU-CJLVFECKSA-N	353.422	3.203	50	50	FGGA	
COc1ccc(Br)cc1/C=N/NC(=O)c1cc(C)oc1C	1473135	LCXIDRTWWUASOM-CAOOACKPSA-N	351.200	3.431	50	50	FGGA	
C=CCN1C(=O)/C(=N\NC(=O)c2cc3ccccc3cc2O)c2ccccc21	18066182	QIIGIFGRAKJULP-ATJXCDBQSA-N	371.396	3.212	50	50	FGGA	
O=C(Nc1ccccc1C(=O)N/N=C/c1cccc(O)c1)c1ccccc1	1741421	RRKSKQXVXPBQHG-HYARGMPZSA-N	359.385	3.408	50	50	FGGA	
O=C(NN=Cc1c(Cl)[nH]c2ccccc12)c1ccc2c(c1)OCCO2	252678580	FQFYKTAOLDDPJP-UHFFFAOYSA-N	355.781	3.356	50	50	FGGA	
CCOc1c(Br)cc(/C=C(\C#N)C(=O)NC2CC2)cc1OC	6943421	UUKZXANBFSMTHV-IZZDOVSWSA-N	365.227	3.042	50	50	FGGA	
CC(C)Cn1ncc(C(=O)NCCSSCCC(=O)O)c1C1CC1	1875388420	AKLLIAGIKGLIOS-UHFFFAOYSA-N	371.528	3.002	50	50	FGGA	
CNC(=O)c1cc(Oc2cc(C)ccc2NC(=O)[C@@H](F)Cl)ccn1	2325898630	OTFKADMWUNFRHY-CQSZACIVSA-N	351.765	3.015	50	50	FGGA	
CCOC(=O)[C@@H]1CCC(F)(F)c2nc(NC(=O)[C@H](F)Cl)sc2C1	2325897950	NROSOQWPKQEODY-MUWHJKNJSA-N	370.780	3.223	50	50	FGGA	
CC(C)c1ccc([C@H]2[C@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1	1022464	IGBAROISQSVUQE-PMACEKPBSA-N	357.461	3.165	50	50	FGGA	
COc1cccc([C@H]2C(C#N)=C(N)C(C#N)(C#N)C3=CCCC[C@@H]32)c1OC	4473598	MZJHIEKSTKXZFN-UGSOOPFHSA-N	360.417	3.297	50	50	FGGA	
O=C(NNc1ccc(F)cc1)c1nnn(-c2cccc(F)c2)c1C1CC1	408526093	HYNSYHGFDWNKKA-UHFFFAOYSA-N	355.348	3.180	50	50	FGGA	
COc1c(Br)cc(C=C(C#N)C#N)c(O)c1Br	636844	OQCCKTCGFRXRCN-UHFFFAOYSA-N	357.989	3.356	50	50	FGGA	
O=C(N[C@H](C(Cl)Cl)S(=O)(=O)c1ccccc1)c1ccccc1	820661	BDUGAJHHOWEAQD-HNNXBMFYSA-N	358.246	3.020	50	50	FGGA	
Cc1cc2nc(/C(C#N)=C/c3ccc4c(c3)n(C)c(=O)n4C)[nH]c2cc1C	4821007	MBZGPMXTZLTVQS-OQLLNIDSSA-N	357.417	3.434	50	50	FGGA	
O=C(CCc1c[nH]c2ccccc12)NNC(=O)CCc1c[nH]c2ccccc12	40158845	UXRVACLLPXWQHJ-UHFFFAOYSA-N	374.444	3.362	50	50	FGGA	
C=C[C@@H]1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H]1O	169836458	GUAOCDJBTRRYBE-JRGCBEDISA-N	352.550	3.498	50	50	FGGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)C(=O)Nc1ccccc1Cl	2383779	APAMIIWLCYRBKR-SRZZPIQSSA-N	367.792	3.288	50	50	FGGA	
COc1ccc(-c2n[nH]cc2/C=N/NC(=O)c2csc(C)c2)cc1OC	17075887	CFSOSRCGQFJGNP-AWQFTUOYSA-N	370.434	3.228	50	50	FGGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC	629094	MTKGWVZBQMXYSX-QGZVFWFLSA-N	354.406	3.155	50	50	FGGA	
O=C(Cn1nnc2ccccc21)N/N=C/c1cccc(Oc2ccccc2)c1	1230851	YZGLJMCIEDXCQS-HYARGMPZSA-N	371.400	3.374	50	50	FGGA	
COc1cccc(NC(=O)NNC(=O)COc2cccc3ccccc23)c1	8167842	KLEXXXQLIFCYCD-UHFFFAOYSA-N	365.389	3.080	50	50	FGGA	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1cnccn1	3191101	OGYQTQRNOFJUOH-ZMOGYAJESA-N	368.400	3.093	50	50	FGGA	
CNC(=S)NNC(=O)c1cc(-c2ccc(C)s2)nc2ccccc12	6846757	KMECJQUQEOZBMZ-UHFFFAOYSA-N	356.476	3.010	50	50	FGGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])s1)c1ccc(Br)cc1	1056360	VLOPKTAIMGWLDI-VGOFMYFVSA-N	354.185	3.183	50	50	FGGA	
COc1ccc(OC)c([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c1	634341	FYENFFUDMVVDQW-QGZVFWFLSA-N	354.406	3.155	50	50	FGGA	
CCOc1cccc(/C=N\NC(=O)c2ccc(Br)cc2)c1O	14010284	FNSKAICLNGSUEE-ZDLGFXPLSA-N	363.211	3.317	50	50	FGGA	
CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3ccc(Cl)cc3)[C@@H]2C1	34798536	CHYZXTFGWSBQKZ-MSOLQXFVSA-N	363.852	3.085	50	50	FGGA	
C/C(=N\NC(=O)c1ccccc1O)c1sc2nc(C)nc(C)c2c1C	222062612	GZKSLSZNNVZVGW-SRZZPIQSSA-N	354.435	3.476	50	50	FGGA	
CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@H]1c1ccc(Cl)cc1	1051515	TVPZLTGALKVWHU-CYBMUJFWSA-N	353.205	3.204	50	50	FGGA	
COc1ccccc1NC(=O)CCC(=O)N/N=C(\C)c1ccc(C)cc1	5698373	MHSOQHRKIIZCFC-PXLXIMEGSA-N	353.422	3.263	50	50	FGGA	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(B(O)O)cnc21	169989533	XVQOBKBXSXMQNR-UHFFFAOYSA-N	352.747	3.393	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2[nH]nc(-c3ccccc3)c2C)cc1OC	1786163	KLLIWPHOBIXZQG-CIAFOILYSA-N	364.405	3.166	50	50	FGGA	
COc1cc(/C(C)=N/NC(=O)c2cc(-c3ccc(F)cc3)n[nH]2)ccc1O	12362448	RWYIQRKKGRNCKG-SRZZPIQSSA-N	368.368	3.084	50	50	FGGA	
CC(C)c1ccc([C@@H]2[C@@H]3CN(C)CC=C3C(C#N)=C(N)C2(C#N)C#N)cc1	19855884	IGBAROISQSVUQE-WOJBJXKFSA-N	357.461	3.165	50	50	FGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccccc1C(F)(F)F	712349	CSIGDDYIFZBBAH-AWEZNQCLSA-N	352.312	3.350	50	50	FGGA	
N#Cc1ccc(NNC(=O)c2ccc3c(c2)OCCO3)c(C(F)(F)F)c1	799752584	PUYJYTLKWQWYQC-UHFFFAOYSA-N	363.295	3.105	50	50	FGGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(Cl)cc2Cl)c1	4209915	SPZSYXAXJQFCQT-ZVBGSRNCSA-N	364.232	3.182	50	50	FGGA	
CCOc1ccc(NC(=O)NNC(=O)c2ccc3ccccc3c2O)cc1	6963284	WWXYMIPQPXOWRH-UHFFFAOYSA-N	365.389	3.411	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2cccc(Cl)c2)ccc1O	2543942	BGMNKOWRZOKEHV-DQAKUKQTSA-N	362.813	3.362	50	50	FGGA	
O=[N+]([O-])c1ccc(N(/N=C/c2ccccc2)P(=O)(N2CC2)N2CC2)cc1	101123814	WMQSKGCNDFECNX-NBVRZTHBSA-N	371.337	3.175	50	50	FGGA	
Cc1cc(C)n(-c2ccc(C(=O)NNC(=O)c3cc4ccccc4[nH]3)cc2)n1	334163560	WXIGTGRZSNBALK-UHFFFAOYSA-N	373.416	3.045	50	50	FGGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccncc1	1215588	MOQKCRZLSRDMBV-UDWIEESQSA-N	351.387	3.126	50	50	FGGA	
CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)CNc1ccc(C)cc1	4982196	RFUTWHVNYCNGFH-OGFBTTSKSA-N	351.406	3.341	50	50	FGGA	
COc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)Oc2cc(N)ccc21	755768	IIIAJYXSRFAJRL-MRXNPFEDSA-N	372.222	3.258	50	50	FGGA	
C[C@@H](Br)C(=O)N1C(=O)c2ccccc2OC12CCCCC2	26892971	APCHXTHKSJHPPE-LLVKDONJSA-N	352.228	3.492	50	50	FGGA	
O=C(N/N=C/C(Br)=C/c1ccccc1)c1cc(C2CC2)[nH]n1	12561015	HRMHTTWDTAQSBJ-FLJXDESYSA-N	359.227	3.439	50	50	FGGA	
O=C(N/N=C/c1cccc(OCc2ccccc2)c1)[C@@H](O)c1ccccc1	731378	MYDKCEWENXRVCA-VQYZLWMVSA-N	360.413	3.449	50	50	FGGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)cs1	752547	ZFLMQBUFRGUDRM-LBPRGKRZSA-N	351.225	3.325	50	50	FGGA	
COc1ccc([C@@H]2[C@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(OC)c1	830365	QROSYVCSWZUJSB-KXBFYZLASA-N	360.417	3.297	50	50	FGGA	
CCOc1ccccc1NC(=O)NNC(=O)c1cc(Cl)ccc1OC	1118317	PRZLRKNZNJFAKD-UHFFFAOYSA-N	363.801	3.214	50	50	FGGA	
CCCCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1	1894907	GHEBQEPGZGYBCQ-QGZVFWFLSA-N	352.390	3.345	50	50	FGGA	
Cc1cc(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)cs1	2743969	ZIMAJNWEKNIGAM-FZSIALSZSA-N	367.224	3.312	50	50	FGGA	
N#Cc1cc(F)c(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)c(F)c1	799753364	ZDDMZRYAJIOLGW-UHFFFAOYSA-N	366.249	3.484	50	50	FGGA	
N#CC1=C(N)Oc2[nH]nc(-c3cccc([N+](=O)[O-])c3)c2[C@@H]1c1cccs1	5062142	OOFRHVFAVLLRSA-ZDUSSCGKSA-N	365.374	3.265	50	50	FGGA	
O=C(NNC(=O)c1ccccc1[N+](=O)[O-])Nc1ccccc1C(F)(F)F	2857815	VDPCKASFUJOVDR-UHFFFAOYSA-N	368.271	3.080	50	50	FGGA	
O=C(COc1ccccc1Cl)N/N=C/c1c[nH]nc1-c1ccc(F)cc1	2090820	OMSKAOVFZZXWRT-ZVBGSRNCSA-N	372.787	3.398	50	50	FGGA	
COc1cc(Cl)c([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC	800614	GCFSCFXBRWMYFQ-INIZCTEOSA-N	360.797	3.172	50	50	FGGA	
CCCOc1ccc(C(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1OC	2912353	MZVMUIUDXVWAJO-FYJGNVAPSA-N	372.421	3.265	50	50	FGGA	
COc1ccccc1[C@H]1C(C#N)=C(N)Oc2c1c(C)nn2Cc1ccccc1	847165	IALBAMJISIAHRY-FQEVSTJZSA-N	372.428	3.467	50	50	FGGA	
CN1CC=C2C(C#N)=C(N)C(C#N)(C#N)[C@@H](c3cccc4ccccc34)[C@H]2C1	36020542	XINXHTCLWPEVIR-SFTDATJTSA-N	365.440	3.195	50	50	FGGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2cccc3ccccc23)cc1	2892184	SGKMVPNKXAOKKB-HYARGMPZSA-N	361.401	3.327	50	50	FGGA	
COCc1cc([C@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)ccc1OC	1003008	GXCMQPIUKNIDGX-XLIONFOSSA-N	374.444	3.435	50	50	FGGA	
N#C/C(=C\c1c[nH]nc1-c1ccccc1F)C(=O)NCCc1ccccc1	176386160	KAQUZSLCLCOCEN-FOWTUZBSSA-N	360.392	3.482	50	50	FGGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(Br)s1	682750	HDFYCYHFECJITJ-LBPRGKRZSA-N	351.225	3.325	50	50	FGGA	
CCCOc1ccccc1[C@@H]1C(C#N)=C(N)Oc2[nH]nc(-c3ccncc3)c21	4171010	DRJWJGNEJSELDM-QGZVFWFLSA-N	373.416	3.479	50	50	FGGA	
CCc1ccc(-c2cc(C(=O)NNC(=S)NC)c3ccccc3n2)cc1	6709930	YTFLPGOCEFAGBF-UHFFFAOYSA-N	364.474	3.203	50	50	FGGA	
C/C(=N\NC(=O)c1cc(-c2ccc(C)cc2)n[nH]1)c1ccc([N+](=O)[O-])cc1	8970656	MYXLECUQIZMXDJ-DEDYPNTBSA-N	363.377	3.447	50	50	FGGA	
COc1ccc(-c2n[nH]c3c2[C@H](c2cccs2)C(C#N)=C(N)O3)cc1	5408802	VFJYPZDDDNWYQG-AWEZNQCLSA-N	350.403	3.365	50	50	FGGA	
COc1ccc(/C=N/NC(=O)[C@H](C)Nc2ccc(Cl)cc2)c(OC)c1	1204424	QLLRYZKQKYFFJS-DQAKUKQTSA-N	361.829	3.308	50	50	FGGA	
COC(=O)c1ccc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)cc1	1229573	JLODMKPFVKMLPW-WSDLNYQXSA-N	368.433	3.434	50	50	FGGA	
COc1cccc(/C=N/NC(=O)CSc2nc3ccccc3s2)c1O	863910	ZWEUYAQUMPWIAB-GIJQJNRQSA-N	373.459	3.253	50	50	FGGA	
CCCCNC(=O)NNC(=O)c1ccc(COc2cc(C)cc(C)c2)o1	6648954	RTHHBGGIJNTEII-UHFFFAOYSA-N	359.426	3.220	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)COc2ccccc2OC)cc1	1213848	SHZWUSDVKWIBKL-KGENOOAVSA-N	355.438	3.071	50	50	FGGA	
COc1ccc(/C(C)=N\NC(=O)COc2cccc(Cl)c2)cc1OC	5005999	XNNOKRHWHPSNPB-NDENLUEZSA-N	362.813	3.276	50	50	FGGA	
CN(CC#N)c1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	631238	GSFCJUSMELOXDZ-GOSISDBHSA-N	362.433	3.097	50	50	FGGA	
CCCCCCCCn1c(SCCCl)nc2c1c(=O)[nH]c(=O)n2C	8397389	REZCTAQUHRFMLO-UHFFFAOYSA-N	372.922	3.115	50	50	FGGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC(F)(F)F)cc1	2561511	HECDRMVZXFCZJG-CQSZACIVSA-N	350.296	3.400	50	50	FGGA	
O=C(NNC(=O)C(c1ccccc1)c1ccccc1)NC1CCCCC1	1123456	HOQFTZCMHRFWGR-UHFFFAOYSA-N	351.450	3.482	50	50	FGGA	
N#C/C(=C\c1cc2c(cc1Cl)OCO2)C(=O)Nc1ccc2c(c1)OCO2	17076009	GVVHSWUQNMUFQU-QDEBKDIKSA-N	370.748	3.343	50	50	FGGA	
CCOc1cc(Cl)ccc1C(=O)NCCSSCCC(=O)O	1875388520	FMWVVLMCAYZRBB-UHFFFAOYSA-N	363.888	3.325	50	50	FGGA	
CCCc1ccc(C(=O)NNC(=O)c2ccc(Br)cc2)cc1	1228520	MNCHJPSNBQZRRM-UHFFFAOYSA-N	361.239	3.476	50	50	FGGA	aggregator
N#CC1=C(N)Oc2n[nH]c(-c3ccccc3)c2[C@@H]1c1ccc2c(c1)OCO2	7078084	LSGFUPCPGBWXMJ-MRXNPFEDSA-N	358.357	3.024	50	50	FGGA	
CNC(=S)NNC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12	6734720	GBRRKWDAYHFMPG-UHFFFAOYSA-N	370.865	3.294	50	50	FGGA	
COc1cc(/C=N/NC(=O)c2cccc(F)c2)cc(Br)c1O	1229829	HDTFRBZNJREXLG-QGMBQPNBSA-N	367.174	3.066	50	50	FGGA	
COc1ccc(C(=O)NN=C2CCN(Cc3ccccc3)CC2)cc1OC	55071967	CIMLZBRXOGCDNZ-UHFFFAOYSA-N	367.449	3.086	50	50	FGGA	
COc1cc2c(cc1OC)[C@]1(CBr)N(CC2)C(=O)OC1(C)C	1065848	NUYOLRUMPWRIAB-INIZCTEOSA-N	370.243	3.081	50	50	FGGA	
O=C(Cn1c(=O)sc2ccccc21)Oc1ccc([N+](=O)[O-])c(Cl)c1	5605035	SJQFWFCUICDYAO-UHFFFAOYSA-N	364.766	3.230	50	50	FGGA	
C[C@H]1CCc2c(C(=O)NNC(=S)NCc3ccccc3)csc2C1	2806052	COUHGKGBZVGIRP-LBPRGKRZSA-N	359.520	3.182	50	50	FGGA	
COc1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)cc1	1083262	WGZAYNKLFXOGQP-XQNSMLJCSA-N	360.413	3.081	50	50	FGGA	
O=C(COc1ccccc1Cl)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	1234667	KCJRTLQIFFINCG-QGMBQPNBSA-N	368.176	3.431	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)c2c(C)nc3ccc(Br)cn23)cc1	1231156	RGNJRRQLHYDZRB-DJKKODMXSA-N	371.238	3.478	50	50	FGGA	
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1	2390957	RFSVHANJROIWPM-FZMZJTMJSA-N	352.387	3.440	50	50	FGGA	in-vitro
CC(C)N1CCC(=NNC(=O)COc2ccc(Cl)cc2Cl)CC1	55072044	XEXYQPYPYVDJPB-UHFFFAOYSA-N	358.269	3.349	50	50	FGGA	
O=C(N/N=C/c1cccc(Cl)c1Cl)[C@@H]1COc2ccccc2O1	1226330	KSPGRMGECXOKPG-YUYIWDJPSA-N	351.189	3.284	50	50	FGGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(Cl)c2Cl)cc1	2544100	NCERFICQVQCJJU-ZVBGSRNCSA-N	364.232	3.182	50	50	FGGA	
COc1cccc(/C=C(/C#N)C(=O)c2ccc(N3CCOCC3)c(F)c2)c1	4051782	XXRJJYQPJUEAJM-BOPFTXTBSA-N	366.392	3.461	50	50	FGGA	
CCOc1ccc(CC(=O)N/N=C(\C)c2ccc(-n3ccnc3)cc2)cc1	20176435	YVVZCTRRFCHQJV-XQNSMLJCSA-N	362.433	3.354	50	50	FGGA	
C/C(=N/NC(=O)c1ccccc1O)c1cccc(NC(=O)C(F)(F)F)c1	5020882	DPJUBSMNLMYHGH-YVNNLAQVSA-N	365.311	3.047	50	50	FGGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C(C)(C)C)c32)ccc1O	4648311	XNFXQGKFJRRXIK-AWEZNQCLSA-N	354.410	3.030	50	50	FGGA	
COc1ccc(OCC(=O)N/N=C\c2c(OC)ccc3ccccc23)cc1	4956892	DXEPOHWWGHUDOM-XKZIYDEJSA-N	364.401	3.386	50	50	FGGA	
C[C@@H]1CCc2c(C(=O)NNC(=S)NC3CCCCC3)csc2C1	651439	OKCMAFOUZDQDBH-LLVKDONJSA-N	351.541	3.315	50	50	FGGA	
CCCC(=O)NNC(=S)Nc1ccc(Br)cc1Cl	6397551	NSMDLRAEWLVBFR-UHFFFAOYSA-N	350.669	3.220	50	50	FGGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)c2cccnc2)cc1	4258708	OGBPHOPIYKAWLZ-YDZHTSKRSA-N	359.385	3.373	50	50	FGGA	
C/C(CCc1ccccc1)=N\NC(=O)c1ccc(CN2CCOCC2)cc1	19770707	FNMRKFRLRRWECO-PTGBLXJZSA-N	365.477	3.257	50	50	FGGA	
CCCc1n[nH]c2c1[C@H](c1ccc(Br)cc1)C(C#N)=C(N)O2	643865	ANVPJXGSBXATQE-CYBMUJFWSA-N	359.227	3.343	50	50	FGGA	
O=C(N/N=C/c1cccnc1)C1CCN(Cc2ccc(F)cc2Cl)CC1	2762388	JIDREONJXIMALC-FSJBWODESA-N	374.847	3.236	50	50	FGGA	
COc1nccnc1NNC(=O)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl	131976776	RQQGVWKPZALEQA-WDEREUQCSA-N	353.209	3.039	50	50	FGGA	
C=CCN(Nc1nc(SC)ncc1C(=O)OCC)C(=O)OC(C)(C)C	498045300	NIWFHQAQSBSZND-UHFFFAOYSA-N	368.459	3.125	50	50	FGGA	
O=C(NNc1nc(-c2ccncc2)no1)C12CCC(C(F)F)(CC1)CC2	1875306447	GNVRODVCZCHOCS-UHFFFAOYSA-N	363.368	3.180	50	50	FGGA	
Cc1coc(-c2cc(NC(=O)NNc3c(C#N)c(C)nn3C)ccc2C)n1	1875349932	UBKLMXYIFQXEEB-UHFFFAOYSA-N	365.397	3.021	50	50	FGGA	
N#C/C(=C\c1ccc(O)cc1)C(=O)N1[C@H]2CC[C@H]1CC(O)(c1ccccc1)C2	900770565	YTYIVAHNXDFNBB-ZKMZRDRYSA-N	374.440	3.340	50	50	FGGA	
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)c(OC)c1	643870	SLHGAGZEXRKTCL-KRWDZBQOSA-N	354.406	3.155	50	50	FGGA	
CCOC(=O)C1=C(CCl)OC(N)=C(C#N)[C@H]1c1ccccc1Cl	1480498	IEWWFXFKNBJFRD-CYBMUJFWSA-N	353.205	3.204	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)[C@@H]2C[C@@H]2c2ccccc2)c(O)c1	4044278	AIKMOTBHRVZUBI-LAAKUTDTSA-N	351.450	3.492	50	50	FGGA	
C/C(=N\NC(=O)c1cc(-c2cccc([N+](=O)[O-])c2)n[nH]1)c1ccc(C)cc1	5319176	MNKYTUKREKCQCR-DEDYPNTBSA-N	363.377	3.447	50	50	FGGA	
CC(C)(C)OC(=O)N1c2ccccc2CC[C@H]1CCNC(=O)CCl	1875377816	OMQNSNUZRXTDFP-AWEZNQCLSA-N	352.862	3.488	50	50	FGGA	
CCOc1cccc(/C=N/NC(=O)c2[nH]nc(-c3ccccc3)c2C)c1O	9046722	TVFWDPWGONUUCR-CIAFOILYSA-N	364.405	3.253	50	50	FGGA	
COc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCOCC4)cc3)nc2c1	4739923	HGTMKZQLHIJQAR-VBKFSLOCSA-N	360.417	3.472	50	50	FGGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(F)c(Br)c1	705848	KMFYRTSKIPUZBI-CQSZACIVSA-N	363.186	3.403	50	50	FGGA	
COc1ccccc1[C@H]1C(C#N)=C(N)Oc2c1c(=O)sc1ccccc21	1428246	BDCSWTQSJDUVIQ-INIZCTEOSA-N	362.410	3.488	50	50	FGGA	
O=C(N/N=C/c1ccncc1)/C(=C/c1ccccc1)NC(=O)c1ccccc1	2906143	FLXOCBLIDMWOSA-IGRHVHCWSA-N	370.412	3.003	50	50	FGGA	
COc1ccc(/C(C)=N/NC(=O)c2cc(-c3ccc(C)o3)n[nH]2)cc1OC	5353763	NKJXQEDGDPTQRH-UDWIEESQSA-N	368.393	3.149	50	50	FGGA	
O=C(N/N=C/c1ccco1)c1cc(-c2ccc(Br)s2)n[nH]1	1906179	JYZLOUWGENTCRF-VIZOYTHASA-N	365.212	3.258	50	50	FGGA	
CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](O)[C@](O)(C#N)[C@@]4(C)CC[C@H]32)C1	253499368	FQCJGWJLPOAZDO-QZKMNVBMSA-N	373.493	3.106	50	50	FGGA	biogenic
C[C@H](Cl)C(=O)N(Cc1ccc(C(=O)NC2CC2)cc1)Cc1ccco1	1875363632	OGNBUZOTZXGYET-ZDUSSCGKSA-N	360.841	3.328	50	50	FGGA	
Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1cc(C(C)(C)C)n[nH]1	5595730	CHIMNRBAUJEYCD-CIAFOILYSA-N	364.453	3.274	50	50	FGGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)c1cc2ccccc2cc1O	4229205	YBVPNUYSVRWXOI-WSDLNYQXSA-N	357.369	3.151	50	50	FGGA	
C[Si](C)(CCCOC[C@H]1CO1)O[Si](C)(C)CCCOC[C@H]1CO1	169808172	MFIBZDZRPYQXOM-HOTGVXAUSA-N	362.615	3.024	50	50	FGGA	
CCCCOc1ccc(OCC(=O)N/N=C/c2ccc(OC)cc2)cc1	4372916	UIPVZIBEJZSGAP-KGENOOAVSA-N	356.422	3.403	50	50	FGGA	
C[C@H](Cc1ccc(Cl)cc1)C(=O)NCCSSCCC(=O)O	1875388998	XVPGYXYVUVYQDC-LLVKDONJSA-N	361.916	3.491	50	50	FGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc(Br)s1	752460	OKYFGGIWVCKSBN-GFCCVEGCSA-N	369.240	3.155	50	50	FGGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1cccc2ccccc12	1880915	UHONUPPSPFXBOF-FSJBWODESA-N	365.820	3.373	50	50	FGGA	
Cc1c(C(=O)N2CCN(C(=O)[C@H](C)Cl)CC2)sc2ccccc12	1875364164	GLOUCVQFRQJDSV-LBPRGKRZSA-N	350.871	3.121	50	50	FGGA	
CCC[C@@H]1C[C@@](C)(c2csc(NNC(=O)c3ccccc3)n2)OC1=O	1196756	ZQDABIRHDOWYIA-ACJLOTCBSA-N	359.451	3.478	50	50	FGGA	
C[C@@H](NC(=S)NNC(=O)CSCc1ccccc1)c1ccccc1	6468984	QQYGKEFUEXHQLO-CQSZACIVSA-N	359.520	3.176	50	50	FGGA	
CO[C@@H](C(=O)N/N=C/c1cc(Br)c(C)o1)c1ccccc1	1203606	NHNVZSYLIUPXOF-IREQLNLFSA-N	351.200	3.188	50	50	FGGA	
O=C(N/N=C/c1ccc(O)c(O)c1)c1cc(-c2ccc3ccccc3c2)n[nH]1	5126131	BOMJDDRLFUVAHG-WSDLNYQXSA-N	372.384	3.405	50	50	FGGA	
CCCc1n[nH]c2c1[C@H](c1c(Cl)cccc1[N+](=O)[O-])C(C#N)=C(N)O2	5151893	KRDRLSOBLNOMAZ-LBPRGKRZSA-N	359.773	3.142	50	50	FGGA	
CCOC(=O)C1=C(CCl)NC(=O)N[C@H]1c1ccc(OCC)c(Cl)c1	72265046	RRXQVOLFBSKBPK-AWEZNQCLSA-N	373.236	3.149	50	50	FGGA	
COc1cccc(/C=N/NC(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)c1O	5297167	QXRAZFRAGKRXEG-KEBDBYFISA-N	370.796	3.208	50	50	FGGA	
Cc1cc(C)nc(NNC(=O)[C@@H]2C[C@H]2c2cccc(Br)c2)n1	747411837	HPLYKVRSPGANQR-UONOGXRCSA-N	361.243	3.103	50	50	FGGA	
COc1ccc(/C=N/NC(=O)[C@@H](C)Nc2ccc(Cl)cc2)c(OC)c1	1204426	QLLRYZKQKYFFJS-ZICWZVMQSA-N	361.829	3.308	50	50	FGGA	
OB(O)c1ccc(OCc2ccccc2)c(C23CC4CC(CC(C4)C2)C3)c1	170002456	VCLDLHAMOGSBRU-UHFFFAOYSA-N	362.278	3.413	50	50	FGGA	
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1OC	629093	MTKGWVZBQMXYSX-KRWDZBQOSA-N	354.406	3.155	50	50	FGGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)[C@@H]1COc2ccccc2O1	4976086	FJBJFLIYHUKSJP-UZSVJVCZSA-N	351.189	3.284	50	50	FGGA	
CC(C)(C)OC(=O)N[C@@H](CCCBr)C(=O)OC(C)(C)C	38298314	UOJPSBYBSNFVHA-JTQLQIEISA-N	352.269	3.397	50	50	FGGA	
COc1cc2ccccc2cc1C(=O)N/N=C/c1ccc(O)c([N+](=O)[O-])c1	36328333	LXPVSTVVHNWELZ-RGVLZGJSSA-N	365.345	3.226	50	50	FGGA	
O=C(N/N=C/c1ccccc1O)c1ccn(Cc2ccc(Cl)cc2)n1	1207767	KHFDZYQAKRKBJH-RGVLZGJSSA-N	354.797	3.054	50	50	FGGA	
CCN(CC)c1ccc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)cc2)cc1	4231376	MHKMYNYHPRVKEK-FYJGNVAPSA-N	372.856	3.275	50	50	FGGA	
O=C(O)/C(=N\NC(=O)c1ccncc1)c1ccc(Oc2ccccc2)cc1	5737656	YNRXNTOZOJSFFV-PYCFMQQDSA-N	361.357	3.093	50	50	FGGA	
C[C@H](Oc1ccc(C#N)cc1)C(=O)NNC(=O)Nc1cccc2ccccc12	1002426	YDRYXLKUSDLQCD-AWEZNQCLSA-N	374.400	3.332	50	50	FGGA	
COc1ccc(-c2n[nH]c3c2[C@@H](c2cccs2)C(C#N)=C(N)O3)cc1	5408801	VFJYPZDDDNWYQG-CQSZACIVSA-N	350.403	3.365	50	50	FGGA	
CCOC(=O)[C@@H](C)SC1=C(C#N)[C@H](c2ccccc2Cl)CC(=O)N1	2340392	JRFSZPBWSPJBCA-PWSUYJOCSA-N	364.854	3.363	50	50	FGGA	
C=CCc1cccc(/C=N/NC(=O)c2cccc(N3CCCC3=O)c2)c1O	822285	IUXUUUWMUIHXIK-HYARGMPZSA-N	363.417	3.011	50	50	FGGA	
O=C(N/N=C1/c2ccccc2-c2nc3ccccc3nc21)c1cccnc1	16134025	YAPJYJLDOLWXSR-PLRJNAJWSA-N	351.369	3.188	50	50	FGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1c(C)cc(C)c([N+](=O)[O-])c1C	713772	LJGJRFROXKIJQI-INIZCTEOSA-N	371.393	3.165	50	50	FGGA	
O=C(NNC(=O)c1ccc(Cn2cc(Cl)cn2)cc1)Nc1ccccc1	676236	GYOFHWLKRAIUCA-UHFFFAOYSA-N	369.812	3.051	50	50	FGGA	
O=C(N/N=C/c1ccccc1Cl)C(=O)Nc1cccc(C(F)(F)F)c1	1574193	BFXGEYKRLFSFMT-ZVBGSRNCSA-N	369.730	3.448	50	50	FGGA	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@H]2c1ccc(Cl)cc1	1426893	NHHPCVKMDBNTCH-MRXNPFEDSA-N	363.804	3.410	50	50	FGGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc(Br)cc1	752484	LOQPLPKHUDLZCH-AWEZNQCLSA-N	363.211	3.094	50	50	FGGA	
Cc1n[nH]c2c1[C@@H](c1cc(Br)c(C)s1)C(C#N)=C(N)O2	792574	TZQQBLUPPAMXEL-LLVKDONJSA-N	351.229	3.069	50	50	FGGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2)cc1	3097466	RJCXTTFYSOFBOX-YDZHTSKRSA-N	359.385	3.373	50	50	FGGA	
C/C(=N/OCC(=O)N/N=C/c1sc2ccccc2c1O)c1ccccc1	5006111	PVNWPQAAZZFDQG-WDZAAMDOSA-N	367.430	3.498	50	50	FGGA	
CCCCc1ccc(OCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1	4366553	AJPUFXBGAAAQBW-DEDYPNTBSA-N	355.394	3.467	50	50	FGGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(Cl)cc2Cl)c1	3071400	SKWFNBDOAJQTDD-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)[C@H](C)Oc2ccc(Br)cc2)o1	1233689	ZFZVNLVWIVFRPZ-DTQASYIRSA-N	351.200	3.268	50	50	FGGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccccc2O)cc1)c1cccs1	2388876	SRPYIZIZVAHLQG-UDWIEESQSA-N	366.398	3.437	50	50	FGGA	
CCCOc1ccc(/C=N/NC(=O)CSc2nc(C)cc(C)n2)cc1	2906724	VVYWCNGWUYZQTO-YBFXNURJSA-N	358.467	3.125	50	50	FGGA	
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(Br)s1	682749	HDFYCYHFECJITJ-GFCCVEGCSA-N	351.225	3.325	50	50	FGGA	
O=C(N/N=C/c1ccc(/C=N/NC(=O)c2ccccc2)cc1)c1ccccc1	1268954	JCQGLXIDBBFVRO-DFEHQXHXSA-N	370.412	3.214	50	50	FGGA	
Cc1ccc(OCC(=O)N/N=C/c2ccc(Br)o2)cc1C	1208363	KYXJJBGSLPCDCC-CAOOACKPSA-N	351.200	3.188	50	50	FGGA	
C[C@H](Cl)C(=O)N[C@H](C(=O)NCc1ccc(Cl)cc1)c1ccccc1	1875363960	FYMDFOGHUWYSAQ-LRDDRELGSA-N	365.260	3.441	50	50	FGGA	
Cc1ccccc1C(=O)NCC(=O)N/N=C/c1cccc(Cl)c1Cl	2552898	DHWWYLIXTJLVAB-ZVBGSRNCSA-N	364.232	3.182	50	50	FGGA	
Cn1cccc1/C=N/NC(=O)c1cc(-c2ccncc2)nc2ccccc12	655483	IMYCRWPLNHYLGO-OEAKJJBVSA-N	355.401	3.399	50	50	FGGA	
Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Cl)cc2)c1	74941452	BGUUCSFCNDHBCE-GFCCVEGCSA-N	352.843	3.362	50	50	FGGA	
CCOc1ccccc1-c1cc(C(=O)N/N=C/c2cccc(OC)c2)[nH]n1	868120	SKQMNEQINRXYEC-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
Cc1[nH]nc2c1[C@@H](c1cc(CN3CCCCCC3)cs1)C(C#N)=C(N)O2	4625129	IHACNBBKCZJFOR-QGZVFWFLSA-N	369.494	3.374	50	50	FGGA	
CC(=O)[C@@H]1C(=O)N(c2ccccc2)C(N)=C(C#N)[C@H]1c1ccc(C)cc1C	994147	GQTUFNFTOMLBES-VQTJNVASSA-N	359.429	3.333	50	50	FGGA	
Cc1ccc(C(=O)N/N=C/c2cc3c(cc2Br)OCO3)s1	667677	UELVREKRQSKZNC-OMCISZLKSA-N	367.224	3.312	50	50	FGGA	
COc1cccc(/C=N/NC(=O)C[C@@H](C)O)c1OC/C=C/c1ccccc1	15934397	UQDQONMOYNAHOH-XDSDQPHRSA-N	368.433	3.008	50	50	FGGA	
C[S@](=O)c1ccc(C(=O)NNc2ccc(C#N)cc2C(F)(F)F)cc1	799748310	OEOFMIICAXOYGS-VWLOTQADSA-N	367.352	3.071	50	50	FGGA	
CCOc1ccccc1/C=N/NC(=O)C(=O)Nc1cccc2ccccc12	2387529	YKKQDAAFMYCBNA-HYARGMPZSA-N	361.401	3.327	50	50	FGGA	
C/C(=N\NC(=O)[C@@H](C)Oc1ccccc1C)c1ccc(-n2ccnc2)cc1	20418923	ULZYNXHJOPFLCO-BXDFRRGMSA-N	362.433	3.488	50	50	FGGA	
COc1cccc(/C=N/NC(=O)c2c(-c3ccccc3)noc2C)c1OC	1209781	GEZHNKYTFSNUMH-CIAFOILYSA-N	365.389	3.431	50	50	FGGA	
CN(C)N1C(N)=C(C#N)[C@H](c2cccc3ccccc23)C2=C1CCCC2=O	1080046	CFMLSXCHQVXECP-FQEVSTJZSA-N	358.445	3.417	50	50	FGGA	
Cc1c(C(=O)NNC(=S)Nc2ccc3c(c2)OCO3)oc2ccccc12	6572108	JPSIIYZMBZSNQC-UHFFFAOYSA-N	369.402	3.101	50	50	FGGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(C)cc4)c32)ccc1O	1174837	QSXLAIFDBIFQHG-KRWDZBQOSA-N	374.400	3.318	50	50	FGGA	
COc1cc(C2C(C#N)=C(C)NC(C)=C2C#N)cc(Br)c1O	627014	NAFPUOYNYCVNGC-UHFFFAOYSA-N	360.211	3.445	50	50	FGGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1coc2ccccc2c1=O	755764	VHIQYNYMZBUUBS-QGZVFWFLSA-N	362.385	3.244	50	50	FGGA	
C/C(=N/NC(=O)[C@H]1COc2cc3ccccc3cc2O1)c1ccccc1O	2928099	ZZUFZTDZVUVXJO-ZWAQGKOVSA-N	362.385	3.226	50	50	FGGA	
O=C(NNc1nccnc1Cl)[C@H]1C[C@H]1c1ccc(C(F)(F)F)cc1	114894752	RMUIHEBIECKLCH-QWRGUYRKSA-N	356.735	3.396	50	50	FGGA	
CCOc1ccc(CCNC(=O)[C@H](Br)CC)cc1OCC	32919930	YMMQCCMNKOORRE-CYBMUJFWSA-N	358.276	3.316	50	50	FGGA	
O=C(COc1ccc(Cl)cc1Cl)NNC(=S)Nc1ccccc1	12564302	DNONWWZQJKSHFY-UHFFFAOYSA-N	370.261	3.390	50	50	FGGA	
COc1ccc([C@@H]2[C@@H]3CCCC=C3C(C#N)=C(N)C2(C#N)C#N)c(OC)c1	830363	QROSYVCSWZUJSB-BEFAXECRSA-N	360.417	3.297	50	50	FGGA	
CC(C)CC(=O)NN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F	5726971	QBTQFOSGMKWHLL-UHFFFAOYSA-N	353.348	3.071	50	50	FGGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2cccc(Cl)c2Cl)cc1	4327104	MYQNZTAZKRCHLO-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)c2cc(-c3ccc(C)cc3)n[nH]2)ccc1O	5297583	DYNFJHMRWDAWBY-CIAFOILYSA-N	364.405	3.253	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc(Cl)cc2)ccc1O	4360316	MCJOCFLCYWAMCC-DQAKUKQTSA-N	362.813	3.362	50	50	FGGA	
Cc1ccc(C(=O)N/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1Cl	252540344	PEAOKRMIXPYZRP-SRZZPIQSSA-N	368.824	3.200	50	50	FGGA	
CCOc1ccc(-c2cc(C(=O)N/N=C/c3ccccc3F)[nH]n2)cc1	5297736	UNPLOPFUZVUHJD-CIAFOILYSA-N	352.369	3.378	50	50	FGGA	
CCOc1cc(C=C(C#N)C(N)=O)cc(CSc2ccccc2)c1O	2053527956	YKLMGKWXBLSKPK-UHFFFAOYSA-N	354.431	3.475	50	50	FGGA	
O=C(COc1ccc(Cl)cc1)NNC(=O)Cc1cccc2ccccc12	1229870	AJLCFTAAWQGXKD-UHFFFAOYSA-N	368.820	3.262	50	50	FGGA	
Cc1nc([C@H](NC(=O)[C@@H](C)Cl)c2ccccc2OC(F)(F)F)no1	1875364687	QGAACLBRWHFALC-RDDDGLTNSA-N	363.723	3.110	50	50	FGGA	
Cc1ccc(-c2cc(C(=O)N/N=C/c3ccc([N+](=O)[O-])cc3)[nH]n2)s1	867978	CRZICVPGYVABRD-RQZCQDPDSA-N	355.379	3.119	50	50	FGGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccc(O)cc1	4259782	HOCUROZYNPNFML-UDWIEESQSA-N	366.398	3.437	50	50	FGGA	
CC(C)(C(=O)NNc1nc(-c2ccncc2)no1)c1ccccc1Cl	110682545	AVKWIQCVUFQICJ-UHFFFAOYSA-N	357.801	3.206	50	50	FGGA	
Cc1ccc(N2C[C@H](C(=O)N/N=C/c3c(F)cccc3Cl)CC2=O)cc1	1211628	MGKLRIYHCKGRQO-HKXVIOCSSA-N	373.815	3.291	50	50	FGGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2Br)cc1	2553717	WEHOLWVDHDDJDB-YBFXNURJSA-N	374.238	3.100	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)[C@H](C)Oc2ccccc2Br)o1	1209377	OTHDDDDSDADIES-DTQASYIRSA-N	351.200	3.268	50	50	FGGA	
CCOc1ccc(-c2cc(C(=O)NN)c3ccccc3n2)c(OCC)c1	6047862	YUNIOWIKSAJGAK-UHFFFAOYSA-N	351.406	3.303	50	50	FGGA	
Cc1cccc(C(=O)N/N=C2\C(=O)Nc3cc(Br)c(C)cc32)c1	5447648	WZIJUWDJTPHHDD-UHFFFAOYSA-N	372.222	3.152	50	50	FGGA	
COCc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2)ccc1OC	668771	IZJHOIJEGMLYAD-KEBDBYFISA-N	362.813	3.024	50	50	FGGA	
COC(=O)CCCC[C@@H]1SC[C@@H](NC(=O)c2ccccc2)[C@@H]1Cl	4026159	CYFNCZCKUMVNJB-YCPHGPKFSA-N	355.887	3.241	50	50	FGGA	biogenic
O=C(O)CCC(=O)NNc1nc(-c2ccccc2)c2cc(Cl)ccc2n1	4738159	WIIPDMKCOMUWSD-UHFFFAOYSA-N	370.796	3.258	50	50	FGGA	
Cc1nc([C@@H](NC(=O)[C@@H](C)Cl)c2ccccc2OC(F)(F)F)no1	1875364686	QGAACLBRWHFALC-HQJQHLMTSA-N	363.723	3.110	50	50	FGGA	
O=C(NNc1nc(-c2cccnc2)no1)c1ccc(F)c(C(F)(F)F)c1	728076388	BQXQQSZFJOBOIH-UHFFFAOYSA-N	367.262	3.046	50	50	FGGA	
CCCCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)cc1	2553769	GXOFYSPDRVZSJY-KGENOOAVSA-N	353.422	3.263	50	50	FGGA	
COc1cccc(/C=N/NC(=O)COc2cccc3ccccc23)c1O	4372583	MTXHKNMANMNCPX-CIAFOILYSA-N	350.374	3.083	50	50	FGGA	
COc1ccc(-c2cc(C(=O)N/N=C/c3ccc(C)cc3)[nH]n2)c(OC)c1	5402703	SUJKFPIFSQUKOY-CIAFOILYSA-N	364.405	3.166	50	50	FGGA	
CCCCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1	1894910	GHEBQEPGZGYBCQ-KRWDZBQOSA-N	352.390	3.345	50	50	FGGA	
COc1cc(/C=C(\C#N)c2nnc3n2CCCCC3)ccc1OC(C)=O	3893073	GCLKYAOVTQXFCI-XNTDXEJSSA-N	352.394	3.003	50	50	FGGA	
CC1=C(C)C[C@H](C(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)[C@@H](C(=O)O)C1	2805970	JRTJPERNIASBRX-IRXDYDNUSA-N	372.465	3.192	50	50	FGGA	
Cc1cccc(NC(=O)C(=O)N/N=C/c2c(Cl)cccc2Cl)c1	3084087	BREMABKDFWXTEU-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
C=CCOc1cccc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)c1	4230073	WIWUGDHPLJJDIL-CIAFOILYSA-N	371.824	3.302	50	50	FGGA	
Cc1cc(Br)c2c(c1)C[C@H](CI)O2	1775956530	KYVJQNVQPANWIY-MRVPVSSYSA-N	352.997	3.496	50	50	FGGA	
COc1cccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1O[C@H](C)C(=O)O	4453648	KNMWKQKLJDJRHB-XTCQQWIJSA-N	363.373	3.488	50	50	FGGA	
Cc1cc2occ(CC(=O)NNC(=O)c3ccncc3)c2c(C)c1Cl	4866314	MCEADMKBWNZZBU-UHFFFAOYSA-N	357.797	3.102	50	50	FGGA	
O=C(COc1ccc2ccccc2c1)NNC(=O)c1ccc(Cl)cc1	1212521	RSUPWIWIRWMPPF-UHFFFAOYSA-N	354.793	3.333	50	50	FGGA	
Cc1nn(-c2ccccc2)c(C)c1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	2758928	RXAJEXLEVNXOSF-IBGZPJMESA-N	360.417	3.304	50	50	FGGA	
OB(O)c1ccc(-c2ccc(-c3csc(-c4ccncc4)n3)cc2)cc1	169744469	WNUZJIZZWJNXMV-UHFFFAOYSA-N	358.231	3.219	50	50	FGGA	
COc1ccc(OC)c(/C=N/NC(=O)c2cc(-c3ccc(C)s3)n[nH]2)c1	6187960	HVZFFNNCHXBMEJ-VXLYETTFSA-N	370.434	3.228	50	50	FGGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2ccc(C(=O)OC)cc2)c1	4723678	KJRHRCKSCZEUBD-WJDWOHSUSA-N	350.374	3.418	50	50	FGGA	
COc1ccccc1P(c1ccccc1OC)c1ccccc1OC	59458242	IIOSDXGZLBPOHD-UHFFFAOYSA-N	352.370	3.471	50	50	FGGA	in-vitro
Cc1ccc(S(=O)(=O)[C@@H](NC(=O)c2ccccc2)C(Cl)Cl)cc1	2686631	CJZOBOWELAGYFG-MRXNPFEDSA-N	372.273	3.329	50	50	FGGA	
Cn1nc(C(F)(F)F)c(/C=C(\C#N)C(=O)NCc2ccccc2)c1Cl	222257232	FFOHDEPSCGPJQA-YRNVUSSQSA-N	368.746	3.316	50	50	FGGA	
CN(C)N1C(N)=C(C#N)[C@@H](c2c(F)cccc2Cl)C2=C1CCCC2=O	1080068	OVARTHOBUHQEJG-HNNXBMFYSA-N	360.820	3.056	50	50	FGGA	
Cc1ccccc1NCC(=O)N/N=C\c1cc(Br)ccc1O	32593028	BRDKFUGNWWNKDV-OCKHKDLRSA-N	362.227	3.025	50	50	FGGA	
C/C(=N\NC(=O)c1n[nH]c2c1C[C@H](C(C)(C)C)CC2)c1ccccc1O	5353179	ATKLJHKNIQNWMN-LNOXHEFASA-N	354.454	3.420	50	50	FGGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1C	755779	DETAISSAIZFNSM-KRWDZBQOSA-N	360.369	3.328	50	50	FGGA	
CC(=O)[C@H]1C(=O)N(c2ccccc2)C(N)=C(C#N)[C@H]1c1ccc(C)cc1C	994145	GQTUFNFTOMLBES-WOJBJXKFSA-N	359.429	3.333	50	50	FGGA	
O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1Cl	1212978	IHBPZIMWKABCQR-UHFFFAOYSA-N	360.822	3.117	50	50	FGGA	
COc1cc(N2CCOCC2)ccc1/C=C(/C#N)c1nc2ccccc2[nH]1	4997577	XRLUSBMHNHPKQK-VBKFSLOCSA-N	360.417	3.472	50	50	FGGA	
CCCOc1ccc2ccccc2c1/C=C(/C#N)C(=O)N1CCOCC1	220962634	OOCIDOVFNCCYGU-VKAVYKQESA-N	350.418	3.394	50	50	FGGA	
COC(=O)N1[C@]23CCC[C@]12C[C@H](Br)[C@@H](Br)C3	254868997	ZOCWMTAEBWJOTF-QGYXMWTFSA-N	353.054	3.051	50	50	FGGA	
CCCNC(=O)Nc1ccc(C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1	3086098	BSBQJMSBMIORJK-HYARGMPZSA-N	367.453	3.048	50	50	FGGA	
Cc1ccc2c(c1)/C(=N/NC(=O)COc1ccc3ccccc3c1)C(=O)N2C	5647789	NTRJJXGXHAJJHB-FLFQWRMESA-N	373.412	3.024	50	50	FGGA	
COc1cc(/C(C)=N/NC(=O)c2cc(-c3cccs3)n[nH]2)ccc1O	19834361	QWVGXRRTYZUUCS-VCHYOVAHSA-N	356.407	3.006	50	50	FGGA	
C/C(=N\NC(=O)c1cc2ccccc2cc1O)C1C(=O)c2ccccc2C1=O	100063259	GRNOUCSASKXWNP-FSJBWODESA-N	372.380	3.347	50	50	FGGA	
CCN(C(=O)[C@@H](C)Cl)C1CCN(c2cc(C)nc(C(C)C)n2)CC1	1875364708	RBWIUZDQYJEGPR-CQSZACIVSA-N	352.910	3.353	50	50	FGGA	
C=CCOc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC	2837618	FAGFGWMCCGSXBC-SFHVURJKSA-N	352.390	3.075	50	50	FGGA	
COc1ccc(C(=O)NNC(=O)Nc2ccccc2C(F)(F)F)cc1	2165489	GQOBBQTUSHOJAV-UHFFFAOYSA-N	353.300	3.181	50	50	FGGA	
COC(=O)[C@]1(C#N)C(N)=C(C#N)C2=CCCC[C@@H]2[C@H]1c1ccccc1F	239378378	OPPKVTVGKRAZTG-ROOHIHILSA-N	351.381	3.069	50	50	FGGA	
Cc1cc(/C=C(/C#N)C(=O)NC(C)C)c(C)n1-c1ccc2c(c1)OCO2	2961175	JAEAJGUDPKBYME-PXNMLYILSA-N	351.406	3.254	50	50	FGGA	
COc1cccc(/C=N/NC(=O)COc2ccc(Cl)cc2Cl)c1O	1498117	NMSZUVNLXCZZEN-UFWORHAWSA-N	369.204	3.237	50	50	FGGA	
N#C/C(C(=O)c1ccc(Br)cc1)=C1/NC(=O)c2ccccc2N1	5448798	WLAGGUKPVYLYCB-SSZFMOIBSA-N	368.190	3.222	50	50	FGGA	
Cc1ccc(C(=O)CSC2=C(C#N)C3(CCCC3)[C@H](C#N)C(=O)N2)cc1	8973421	IAUUSCLCQREEAC-OAHLLOKOSA-N	365.458	3.476	50	50	FGGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccnc3)cc2)c1	4335766	IJEZYZFAPYUVGK-YDZHTSKRSA-N	359.385	3.373	50	50	FGGA	
COc1cccc(O[C@@H](C)C(=O)NNC(=S)Nc2ccc(C)cc2C)c1	1120586	SHCJLCZCVFWXDK-AWEZNQCLSA-N	373.478	3.097	50	50	FGGA	
Cc1ccc2[nH]c([C@H]3CCCN(S(=O)(=O)CCCCCl)C3)nc2c1	170599269	CKIUWNNQUBANET-AWEZNQCLSA-N	369.918	3.400	50	50	FGGA	
O=C(/C=C/c1ccccc1)Oc1ccc(/C=N/NC(=O)c2ccncc2)cc1	4209884	REOYMOQSUCUOOW-OLLKEOEQSA-N	371.396	3.464	50	50	FGGA	
CC(C)(C)[Si](OC[C@@H]1CC[C@H](O)O1)(c1ccccc1)c1ccccc1	169834910	QWKMRAZBGMXKHO-FXAWDEMLSA-N	356.538	3.060	50	50	FGGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc1Br	755740	DZWUXSLJHVGHJW-MRXNPFEDSA-N	372.222	3.258	50	50	FGGA	
CC(=O)c1cccc(NC(=O)NNC(=O)c2cccc(OCC(C)C)c2)c1	1121955	TZFAULQZRJBTRQ-UHFFFAOYSA-N	369.421	3.391	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)COc2ccc3ccccc3c2)ccc1O	1439249	AQLGVJHXZDAWTC-LPYMAVHISA-N	364.401	3.473	50	50	FGGA	
Cc1ccc(OCC(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(C)c1	5048033	GHWPOAGQGJVGHF-UHFFFAOYSA-N	367.232	3.450	50	50	FGGA	
Cc1ccc(/C=N/NC(=O)C(=O)Nc2cc(Cl)ccc2Cl)cc1	2518568	UXCHPXODZFDDCB-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
CC(C)(C(=O)NNC(=O)C[C@H]1OCc2cc(Cl)ccc21)c1ccccc1	846865524	UKRBOGUQMWTASD-QGZVFWFLSA-N	372.852	3.427	50	50	FGGA	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)N/N=C/c1cc2ccccc2[nH]c1=O	4229131	JJJMHBOCJZHXBS-KIHMUJGBSA-N	369.808	3.099	50	50	FGGA	
O=C(N/N=C/c1cccnc1)c1cc(-c2ccc3c4c(cccc24)CC3)n[nH]1	5297076	XMFICPAHLBMHHN-ZMOGYAJESA-N	367.412	3.487	50	50	FGGA	
O=C(N/N=C1\[C@@H]2[C@@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4[C@@H](Br)[C@@H]3[C@H]12)Nc1ccccc1	257347325	FBZBNONCKRZHGH-FWTMVUCVSA-N	372.266	3.315	50	50	FGGA	
COc1ccc(/C=N\NC(=O)c2cccnc2)cc1COc1ccccc1	32573548	JMZFLRFIZBTVED-QRVIBDJDSA-N	361.401	3.433	50	50	FGGA	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccc(Br)o1	629089	QBNGNTMAZZLUNA-CYBMUJFWSA-N	363.211	3.493	50	50	FGGA	
N#C/C(=C\c1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(N)c1C#N	5018829	HIEBYJHCKUXTQE-RIYZIHGNSA-N	355.357	3.119	50	50	FGGA	
CCOc1ccccc1-c1cc(C(=O)N/N=C/c2ccccc2OC)[nH]n1	868102	GRQMGHHXMHVLRO-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
CCc1ccc(OCC(=O)N/N=C(\C)CC(=O)Nc2ccccc2)cc1	5674366	FDFOQISLDKNMOT-PXLXIMEGSA-N	353.422	3.149	50	50	FGGA	
CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@H]1c1ccc(OC)c(C)c1C	823022	OIKMIYSGGGNUSQ-QGZVFWFLSA-N	356.422	3.347	50	50	FGGA	
O=C(N/N=C/c1cc2c(cc1Br)OCO2)[C@@H]1[C@H]2CCCC[C@H]21	245239965	INXKYSNBJDQHCN-UWSYRPLZSA-N	365.227	3.064	50	50	FGGA	
C[C@H](Oc1ccc(Br)cc1)C(=O)N/N=C/c1ccc(O)cc1	4366699	MEAPDYBUTZNJDW-HPAYWCODSA-N	363.211	3.072	50	50	FGGA	
Cc1nc2ccccc2c(C)c1C(=O)NCCSSCCC(=O)O	1875389019	YPSIUIKJSGWPNM-UHFFFAOYSA-N	364.492	3.438	50	50	FGGA	
Cc1nn(C)c(NNC(=O)Nc2ccccc2SC(F)F)c1C#N	1875349873	QXKLBFAEDMBZJA-UHFFFAOYSA-N	352.370	3.064	50	50	FGGA	
CCOC(=O)[C@@H]1CCC(F)(F)c2nc(NC(=O)[C@@H](F)Cl)sc2C1	2325897948	NROSOQWPKQEODY-HZGVNTEJSA-N	370.780	3.223	50	50	FGGA	
COc1cc(Cl)c([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1OC	800372	HMFCRLCCLHZUIX-QGZVFWFLSA-N	358.781	3.281	50	50	FGGA	
C[C@@H](Cc1ccc(Cl)cc1)C(=O)NCCSSCCC(=O)O	1875388999	XVPGYXYVUVYQDC-NSHDSACASA-N	361.916	3.491	50	50	FGGA	
COc1cccc(NC(=S)NNC(=O)[C@@H]2C[C@H]2c2ccc(C)cc2)c1	653528	RPVHOQAUUATDQQ-DLBZAZTESA-N	355.463	3.125	50	50	FGGA	
O=C(NNc1cccc(Cl)c1)[C@@H]1C[C@@H]2CCCC[C@H]2N1c1ncccn1	242242350	XUBLYMUGTPKBJZ-XKQJLSEDSA-N	371.872	3.411	50	50	FGGA	
Cc1nn(-c2ccccc2)c(C)c1/C=N\NC(=O)c1cc(C(C)(C)C)n[nH]1	15987917	CHIMNRBAUJEYCD-MTJSOVHGSA-N	364.453	3.274	50	50	FGGA	
CC(C)(C)c1ccc(C(=O)NNC(=S)NC(=O)c2ccc(F)cc2)cc1	5632545	WHCVEZHFJRSZDK-UHFFFAOYSA-N	373.453	3.073	50	50	FGGA	
COc1cc(/C=N\NC(=O)C(C)(C)O)ccc1OC/C=C/c1ccccc1	32578347	JTFVNFPXFCXMPB-DOVHKXGHSA-N	368.433	3.008	50	50	FGGA	
O=C(CCn1cnc2ccccc21)N/N=C/c1ccc(Br)cc1	12464565	MIIZSBQJODUPFN-RGVLZGJSSA-N	371.238	3.339	50	50	FGGA	
O=C(CSc1nc2ccccc2s1)N/N=C/c1ccccc1[N+](=O)[O-]	1835897	KAAQATLZAUVWAO-RQZCQDPDSA-N	372.431	3.447	50	50	FGGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)c(OC)c1	8566679	FFIDPYVLZAHMOU-QGZVFWFLSA-N	374.400	3.312	50	50	FGGA	
Cc1ccc(S(=O)(=O)/N=C2\C=C(SC#N)C(=O)c3ccccc32)cc1	2883560	BVJHTTIREZNXSE-CAPFRKAQSA-N	368.439	3.468	50	50	FGGA	
CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(=O)c1ccc([N+](=O)[O-])cc1	4702458	DGRJPXRQFIGJPF-JJVAODBKSA-N	353.334	3.143	50	50	FGGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2cccc(Cl)c2Cl)c1	2379892	VMOSJPXPMHDCGK-DJKKODMXSA-N	366.204	3.091	50	50	FGGA	
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)NN=Cc1ccc2c(c1)OCO2	252680306	YUYAVSPRCYZKLO-YGRLFVJLSA-N	355.221	3.457	50	50	FGGA	
COc1cccc2c(C(=O)NCCSSCCC(=O)O)c(C)[nH]c12	1875388856	SNINRYVBSKTISR-UHFFFAOYSA-N	368.480	3.071	50	50	FGGA	
C[C@@H](Cl)C(=O)N1CCC[C@@H](NC(=O)c2ccc(C(F)(F)F)cc2)C1	1875380405	NWSPOYIUZSMFPO-ZWNOBZJWSA-N	362.779	3.054	50	50	FGGA	
COc1ccc(C(=O)N/N=C/c2cc(OC)ccc2Br)cc1	1215765	GKONFBYVJKVHGD-VCHYOVAHSA-N	363.211	3.230	50	50	FGGA	
COc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2O)cc1OC	6182233	FTPQIUDZLJROQR-CIAFOILYSA-N	350.374	3.327	50	50	FGGA	
COCCOC1CCN(Cc2ccc(OCCCCl)c(OC)c2)CC1	225514209	OXGVWLJYPQHQBU-UHFFFAOYSA-N	371.905	3.330	50	50	FGGA	
O=C(N/N=C/c1ccc(F)cc1)C(=O)Nc1cccc(Cl)c1Cl	2568461	WJQUWZQZNZHADD-UFWORHAWSA-N	354.168	3.221	50	50	FGGA	
O=C(N/N=C/c1ccccc1C(F)(F)F)C(=O)Nc1ccc(Cl)cc1	4229962	NHFRXYZKOAFVAV-ZVBGSRNCSA-N	369.730	3.448	50	50	FGGA	
O=C(NNc1nccnc1Cl)[C@@H]1C[C@@H]1c1cccc(C(F)(F)F)c1	114893889	DQQFMVKJOGTJPQ-GHMZBOCLSA-N	356.735	3.396	50	50	FGGA	
CCCCC(=O)NN(C)c1nc(-c2ccccc2)nnc1C(F)(F)F	5951005	BUGVLQKETNWQBE-UHFFFAOYSA-N	353.348	3.215	50	50	FGGA	
N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc(F)cc1F	2306042	VGKCWMGHJRUDHZ-OAHLLOKOSA-N	352.296	3.289	50	50	FGGA	
N#CC1=C(N)N=C(SCc2ccccc2)[C@H](C(N)=O)C12CCCCC2	20386491	GHRWYBREJBVHDV-HNNXBMFYSA-N	354.479	3.078	50	50	FGGA	
O=C(NNC(=O)c1cc2ccccc2cc1O)Nc1ccc(F)cc1F	15934083	QHZVCGOVLJEBTN-UHFFFAOYSA-N	357.316	3.290	50	50	FGGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1)c1ccncc1	4260252	DKMQADJFUGDQGY-YDZHTSKRSA-N	363.348	3.204	50	50	FGGA	
Cc1ccc([C@@H]2C[C@H]2C(=O)NNC(=S)Nc2cccc([N+](=O)[O-])c2)cc1	2853802	MRJCFBJIZUQFBM-JKSUJKDBSA-N	370.434	3.025	50	50	FGGA	
Cc1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c(C)n1-c1ccc(F)cc1	1196682	OGBLBDJDSZBCGM-KDMTZKAISA-N	367.424	3.435	50	50	FGGA	
COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OCc1ccccc1	1476836	UVAOOHDBPZVRQW-YDZHTSKRSA-N	361.401	3.433	50	50	FGGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)C(=O)Nc1ccc(F)cc1	3148424	QAUXCEHFXISPQI-UFWORHAWSA-N	354.168	3.221	50	50	FGGA	
CC(/C=C/c1ccccc1)=N\NC(=O)CNC(=O)c1ccccc1Cl	13555140	ZQRIIMCICAVNCC-DVBYBJGBSA-N	355.825	3.275	50	50	FGGA	
CCc1ccc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)cc1	1080056	SSDHLWPQVWJEBA-LJQANCHMSA-N	364.493	3.462	50	50	FGGA	
CC(C)(C)Sc1ccc(NC(=O)NNC(=O)Cc2ccncc2)cc1	184767284	NFBWNDOEHUMXNX-UHFFFAOYSA-N	358.467	3.368	50	50	FGGA	
CN(C)N1C(N)=C(C#N)[C@@H](c2ccc(F)cc2)C2=C1CC(C)(C)CC2=O	1177252	HPABDGKALLQURB-QGZVFWFLSA-N	354.429	3.039	50	50	FGGA	
Cc1ccc(NC(=S)NNC(=O)c2ccccc2OC(F)F)cc1	13470942	GMQGNRQRMMKSDB-UHFFFAOYSA-N	351.378	3.228	50	50	FGGA	
CCOc1cc(/C=N/NC(=O)[C@@H](C)Oc2cccc(Cl)c2)ccc1O	4360329	BGMNKOWRZOKEHV-ZICWZVMQSA-N	362.813	3.362	50	50	FGGA	
O=C(NNc1nc(-c2ccncc2)no1)[C@@H]1CCC[C@H]1Cc1ccccc1	825304346	VEXJBPMZSIUUMM-DLBZAZTESA-N	363.421	3.234	50	50	FGGA	
O=C(NNc1nccnc1Cl)[C@@H]1C[C@H]1c1cccc(C(F)(F)F)c1	114893887	DQQFMVKJOGTJPQ-WDEREUQCSA-N	356.735	3.396	50	50	FGGA	
O=C(N/N=C/c1cccc(Br)c1)c1cc(-c2ccco2)n[nH]1	17161098	PVTDXRCLOQIFGM-RQZCQDPDSA-N	359.183	3.196	50	50	FGGA	
Cc1cccc(/C=N\NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)c1O	12362594	GSPLOROXCCEQBK-SNINMWPCSA-N	362.385	3.144	50	50	FGGA	
C[C@@]1(C(=O)NN=C2CCN(CCc3ccccc3)CC2)CC1(Cl)Cl	17075548	APIZCAGQTZZQAA-KRWDZBQOSA-N	368.308	3.381	50	50	FGGA	
N#CC1=CN2[C@H](C(=O)C3CC3)[C@H](c3ccccc3Cl)C(C#N)(C#N)[C@@H]2C=C1	239338896	LJVDCEOFBFTGQX-FHWLQOOXSA-N	374.831	3.466	50	50	FGGA	
CCOc1cccc(-c2cc(C(=O)N/N=C/c3ccc(OC)cc3)[nH]n2)c1	946200	LLIOMZDFUAKROG-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
C/C(=N\NC(=O)c1n[nH]c2c1C[C@H](C(C)(C)C)CC2)c1cccc(O)c1	5317637	BFULHDANEAEQQD-STCDJXRXSA-N	354.454	3.420	50	50	FGGA	
CCOc1ccccc1/C=N/NC(=O)c1cc(-c2ccc(OC)cc2)n[nH]1	5403166	LEHHMFBHLUJDQL-FYJGNVAPSA-N	364.405	3.248	50	50	FGGA	
C/C(=N\NC(=O)Cn1nnc2ccccc21)c1ccc(Cl)cc1Cl	5620935	LRKHDGGSDHBICX-VXLYETTFSA-N	362.220	3.279	50	50	FGGA	
C=CCNC(=O)Nc1ccc(C(=O)N/N=C/CCc2ccccc2)cc1	4800887	CQYPLJYMWRHUAB-PXLXIMEGSA-N	350.422	3.343	50	50	FGGA	
CCOc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccccc3O)[nH]n2)cc1	5297031	RQFPWEZTPLVRRL-FYJGNVAPSA-N	364.405	3.335	50	50	FGGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2c(Cl)cccc2Cl)cc1	2543971	CGUYXEFLBWVSOX-ZVBGSRNCSA-N	364.232	3.182	50	50	FGGA	
COc1ccc(/C(C)=N/NC(=O)c2cc(-c3cccs3)n[nH]2)cc1OC	5403204	ODADIMMCQVSOQO-YBFXNURJSA-N	370.434	3.309	50	50	FGGA	
CC[C@@H](Nc1ccccc1)C(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1	1203934	CAFWKKYHKKMDKM-WMRWHDLOSA-N	371.437	3.053	50	50	FGGA	
CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2OC)C(C#N)=C(N)O1	1227884	FPSWTHMLRZIHQG-MRXNPFEDSA-N	372.421	3.129	50	50	FGGA	
C#CCSC1=C(C#N)[C@H](c2ccccc2[N+](=O)[O-])C(C(C)=O)=C(C)N1	4473494	DWACJUZXDWGTCP-KRWDZBQOSA-N	353.403	3.246	50	50	FGGA	
CN(C(=O)CCl)[C@H]1CN(C(=O)OC(C)(C)C)CCc2ccccc21	1875376729	GVFUIORXUBIZIN-HNNXBMFYSA-N	352.862	3.218	50	50	FGGA	
CC(/C=C/c1ccccc1)=N/NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	4989701	AJZZOFJWLBLZPK-COKRBVQGSA-N	354.322	3.322	50	50	FGGA	
CN(C)c1ccc(/C=N/NC(=O)COc2ccc3c(c2)CCCC3)cc1	39930220	PHOVCUWVKKDZSZ-HYARGMPZSA-N	351.450	3.161	50	50	FGGA	
COc1cc(/C=N/NC(=O)COc2cc(C)ccc2C(C)C)ccc1O	2674764	OGFYYIWNZCNGOG-SRZZPIQSSA-N	356.422	3.362	50	50	FGGA	
N#CC1=C(N)N=C(SCc2ccccc2)[C@@H](C(N)=O)C12CCCCC2	20386485	GHRWYBREJBVHDV-OAHLLOKOSA-N	354.479	3.078	50	50	FGGA	
COc1cc(CCCI)c(OC)c(OC)c1OC	1848444065	GXGREWJPUYZZQT-UHFFFAOYSA-N	366.195	3.089	50	50	FGGA	
O=C(N/N=C/c1c[nH]c2ccccc12)C(=O)Nc1cccc2ccccc12	4283570	BOYDWVNGJGHFDL-YDZHTSKRSA-N	356.385	3.410	50	50	FGGA	
Cc1cccc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)c1	1080072	QFEMDXLLVDVDAM-GOSISDBHSA-N	350.466	3.208	50	50	FGGA	
COc1cc(/C=N/NC(=O)c2cccc3ccccc23)cc(OC)c1O	1198885	GSTBHQWWBXOCJX-CIAFOILYSA-N	350.374	3.327	50	50	FGGA	
CC(C)[Si](OCCOCCOCCOCCO)(C(C)C)C(C)C	953122071	UJOZFWWQIXZWJD-UHFFFAOYSA-N	350.572	3.221	50	50	FGGA	
CCC(=O)Nc1ccc(/C(C)=N\NC(=O)c2cc(OC)cc(OC)c2)cc1	681638	GLJFXDWMKMRIHU-XKZIYDEJSA-N	369.421	3.206	50	50	FGGA	
Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc3ccccc23)n1	1193202	GLGASTSGQDJDNI-RGVLZGJSSA-N	350.447	3.489	50	50	FGGA	
Cc1cccc(OCC(=O)N/N=C\C=C\c2ccc3c(c2)OCO3)c1C	12730124	FOFUEKRAHFUWQU-SHYYXUARSA-N	352.390	3.226	50	50	FGGA	
O=C(N/N=C/c1cccc(OCc2ccccc2)c1)c1cc(O)ccc1O	13322529	XKGURKACGUQQQY-LPYMAVHISA-N	362.385	3.441	50	50	FGGA	
C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(-n2cnnn2)cc1	5494655	UAJZSHNAXSNJMU-HYARGMPZSA-N	362.437	3.114	50	50	FGGA	
CNC(=S)NNC(=O)c1cc(-c2ccc(C)cc2C)nc2ccccc12	6844320	XCBAWXLSXGJISB-UHFFFAOYSA-N	364.474	3.257	50	50	FGGA	
O=C(CC12C[C@@H]3C[C@H](C1)CC(C(F)(F)F)(C3)C2)NNc1cccnn1	364878591	IRBZEIHXFUQSKX-RJAIZQQDSA-N	354.376	3.459	50	50	FGGA	
CCCCOc1ccc(/C=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1	3001492	YFQATNMDYANWKU-XSFVSMFZSA-N	355.394	3.467	50	50	FGGA	
COC(=O)c1ccc(Cl)cc1NC=C(C#N)C(=O)NCc1ccccc1	2049465217	SZAKCDYUFREHCW-UHFFFAOYSA-N	369.808	3.262	50	50	FGGA	
O=C(CCc1ccccc1)NNC(=O)Nc1ccc(Br)cc1	15934280	CPQKJTFMMLUTMG-UHFFFAOYSA-N	362.227	3.235	50	50	FGGA	
CCOC(=O)c1c(NC(=O)CC)sc2c1CC[C@H](Br)C2=O	5296840	RXQVUJDGBBBGCF-QMMMGPOBSA-N	374.256	3.166	50	50	FGGA	
CC1=NNC(=O)[C@@H]1CCC(=O)N/N=C/c1c2ccccc2cc2ccccc12	100151736	QKXGFAMMMAJRAO-YXUUZYBBSA-N	372.428	3.345	50	50	FGGA	
N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C(N)=O	864556	UMBFXGIOQKQBCC-VMPITWQZSA-N	362.139	3.010	50	50	FGGA	
Cc1cccc(NC(=O)C(=O)N/N=C/c2ccc(Cl)cc2Cl)c1	3008933	UAORIAMSNNOBQJ-DJKKODMXSA-N	350.205	3.391	50	50	FGGA	
CCN(CC)c1ccc(C(=O)NNC(=O)Nc2ccc(F)cc2F)cc1	1117560	WWMMULFFELFDCP-UHFFFAOYSA-N	362.380	3.278	50	50	FGGA	
C/C(CC(=O)Nc1ccc([N+](=O)[O-])cc1)=N\NC(=O)CCc1ccccc1	100300196	IXEPSODUTXNDCN-KGENOOAVSA-N	368.393	3.048	50	50	FGGA