smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)C[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239339283	LXYRYQRBKJFYKB-TVLLWILJSA-N	530.232	3.957	50	50	JHGA	
C/C(=N\OCC(=O)N/N=C/c1cc(Br)cc(Br)c1O)c1cccs1	12343332	FUNXZSFNVAGNNF-ISUCCWLISA-N	475.162	3.870	50	50	JHGA	
CCOC(=O)COc1c(Br)cc(/C=N/NC(=O)Nc2ccccc2)cc1OC	1189741	OLGQYYPUISMBBR-SRZZPIQSSA-N	450.289	3.555	50	50	JHGA	
O=C(N/N=C/c1cc2c(cc1Cl)OCO2)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	15724331	CQZOQDGUKXRDKN-VPMTWEOLSA-N	491.887	3.719	50	50	JHGA	
COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cccc(C)c2O)cc1OC	22077358	VCYLPJIWHYHYBT-NOGIOGCUSA-N	459.502	3.639	50	50	JHGA	
C=CCOc1c(I)cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC	2838153	YUZBUFXSCZAQIO-QGZVFWFLSA-N	478.286	3.679	50	50	JHGA	
COc1ccc(CCNC(=S)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1OC	15526490	UYKSWLBFIVFISG-UHFFFAOYSA-N	486.421	3.908	50	50	JHGA	
COc1cc(/C=C(\C#N)C(=O)Nc2cccc(C(F)(F)F)c2)ccc1OCCN1CCOCC1	20228602	STZXEIDCCFXSLY-QGOAFFKASA-N	475.467	3.971	50	50	JHGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc4c(c3)OCO4)c2[C@H]1c1ccc(F)c(Br)c1	985160	JQEGDEPPNJHIAD-INIZCTEOSA-N	455.243	3.925	50	50	JHGA	
Cc1cc(Br)c2c(c1)[C@@]1(C(=O)N2)C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1	1116103	OKZFOTBTZQYUEG-JOCHJYFZSA-N	462.307	3.576	50	50	JHGA	
COC(=O)c1c(NC(=O)/C(C#N)=C/c2c(C)[nH]c3ccccc23)sc(C(=O)N(C)C)c1C	20294800	JXMYQRIBUHGOOB-GXDHUFHOSA-N	450.520	3.880	50	50	JHGA	
COc1cccc(OC)c1C(=O)N(CCl)CCN(CCl)C(=O)c1c(OC)cccc1OC	101019098	JKZRAXROSRCNKG-UHFFFAOYSA-N	485.364	3.698	50	50	JHGA	
BrC[C@]12O[C@@H]3CC[C@H]4[C@H]5[C@H]([C@H]1[C@H]34)[C@@H]1[C@@H]2[C@@H]2CC[C@@H]3O[C@@]5(CBr)[C@H]1[C@H]32	254826516	DXXPAKJRQFPFNI-XEEIFUEBSA-N	456.218	3.855	50	50	JHGA	
O=C(CNS(=O)(=O)c1ccccc1)N/N=C/c1c(OCc2ccc(F)cc2)ccc2ccccc12	2520044	RZOOKBYIUHKJNN-LQKURTRISA-N	491.544	3.987	50	50	JHGA	
CCCCNS(=O)(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1cc(S(=O)(=O)NCCCC)ccc1-2	2391949	PHRPBDBQYBQBLV-UHFFFAOYSA-N	498.630	3.673	50	50	JHGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2)cc1)C(=O)Nc1nnc(-c2ccccc2)s1	4210425	IRPBRDUXCORMBK-MFKUBSTISA-N	471.498	3.513	50	50	JHGA	
O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1ccc(O)c(Br)c1	8435312	JOGAHIHJROVAFZ-WYMPLXKRSA-N	450.292	3.773	50	50	JHGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1	4335604	LUWCOIQBXUIMPI-STRRVVCFSA-N	485.540	3.974	50	50	JHGA	
O=C(NN1C[C@@H](C(=O)O[C@@H](CCCl)C(=O)c2ccc(Cl)cc2)CC1=O)c1ccc(Cl)cc1	1848442297	CLXIKRCNDXEGAU-YJBOKZPZSA-N	497.762	3.910	50	50	JHGA	
Cc1cccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)c1	2532140	GRLWVGXCGQMORJ-WKULSOCRSA-N	455.493	3.867	50	50	JHGA	
C/C(=N/NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(NC(=O)C(F)(F)F)cc1	12342849	DPGHUJMNXSIJHD-MWLSYYOVSA-N	455.436	3.964	50	50	JHGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)cc4)c32)cc([N+](=O)[O-])c1O	36031993	FCHSDORHSKCATK-INIZCTEOSA-N	453.842	3.961	50	50	JHGA	
COc1cc(/C=N/NC(=O)[C@H](O)c2ccccc2)ccc1OC(=O)c1cccc(Br)c1	4302442	YQDXSQXZHMYSRG-PFRKPPGBSA-N	483.318	3.861	50	50	JHGA	
CCN(CC)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	245231451	CYLJMNPOJQPAMH-FFRIZKCHSA-N	470.205	3.815	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(CC)cc3)cc2)cc1	2544159	MQSXEZALGIESGE-WPWMEQJKSA-N	459.502	3.956	50	50	JHGA	
COC(=O)[C@@H]1C(O)=NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)[C@@H]1c1ccc(OC)cc1	9088882	XOCNIVXSDPXVSR-SFTDATJTSA-N	481.530	3.654	50	50	JHGA	
O=C(N/N=C/c1ccc(F)cc1)[C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)N2CCOCC2)[C@H]1c1ccccc1	250805041	HLXKZEGHTCSHLV-WHKZGSIKSA-N	485.559	3.948	50	50	JHGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)cc1	2518497	COPNVZMYJSEJBK-VULFUBBASA-N	481.892	3.665	50	50	JHGA	
CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	3920673	DMKSVUSAATWOCU-HROMYWEYSA-N	466.958	3.917	50	50	JHGA	biogenic,world
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccccc1	4302938	MSCDGPZQZRHNMJ-ZVHZXABRSA-N	466.291	3.757	50	50	JHGA	
Cc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1I	1119057	YZZCHQOZISRQPJ-UHFFFAOYSA-N	499.308	3.927	50	50	JHGA	
Cc1ccc(C(=O)NNC(=O)c2cc3nc(-c4cccs4)cc(C(F)(F)F)n3n2)cc1[N+](=O)[O-]	2342989	BRUQWDTTZDFSDD-UHFFFAOYSA-N	490.423	3.768	50	50	JHGA	
CCn1c(SCC(=O)N/N=C(\C)c2ccc([N+](=O)[O-])cc2)nnc1-c1ccc(OC)cc1	864052	JUKMWTVWMSQKNU-HYARGMPZSA-N	454.512	3.514	50	50	JHGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(Br)c2)cc1	2532127	HRVJGYMBQKSKJM-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239309733	HURKDGJKHYMIHD-IZIREBJPSA-N	463.553	3.631	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)cc3O)n2-c2ccc(C)cc2)cc1	1474482	HMAORCPFQUMNNU-VULFUBBASA-N	489.557	3.905	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(O)c3)n2-c2ccc(OC)cc2)cc1	1474610	MMAPOUCJIDYHIA-CVKSISIWSA-N	489.557	3.900	50	50	JHGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2cccnc2)nnc1-c1ccc(Br)cc1	2385184	RQISXYBTJDQJKP-FOKLQQMPSA-N	471.384	3.921	50	50	JHGA	
O=C(N/N=C\c1ccccc1I)c1ccc(Cn2cc(Br)cn2)o1	8455973	PRCAKFAYLWVTME-GXHLCREISA-N	499.106	3.655	50	50	JHGA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccccc2Cl)C(C#N)=C(SCC(N)=O)N1	729019	UHZYFCRKZWATLX-NRFANRHFSA-N	453.951	3.998	50	50	JHGA	
CCN(CC)c1ccc(/C=C(\C#N)C(N)=S)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1	2884849	AAWYGZYFJKTRLN-MHWRWJLKSA-N	453.524	3.652	50	50	JHGA	
O=C(NNC(=O)c1ccccc1-c1ccccc1C(=O)NNC(=O)c1ccccc1)c1ccccc1	100289575	GVOOYYNCVZOEOT-UHFFFAOYSA-N	478.508	3.503	50	50	JHGA	
CCOC(=O)COc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	2799117	JQTKNNVOLAAFBX-LJQANCHMSA-N	475.339	3.842	50	50	JHGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)[C@@H](C)Sc2nc3ccccc3s2)cc1	2857343	KATGPJIJQTVVEP-GFCCVEGCSA-N	460.606	3.971	50	50	JHGA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C1	13320585	NELKZWYQMGLVPR-YNYZQSIGSA-N	466.607	3.510	50	50	JHGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OCC)cc1	2544196	KLTHQWGOSZCGNB-ZMOGYAJESA-N	462.344	3.517	50	50	JHGA	
Cc1cc(Br)c2c(c1)/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)C(=O)N2	8664507	FYTATUDYAKWKGS-UHFFFAOYSA-N	457.111	3.916	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccc(Br)cc1	1212748	AFMRDUMBDFHQQE-ZMOGYAJESA-N	454.280	3.836	50	50	JHGA	
O=C(Oc1ccc(/C=N/NC(=O)c2cnccn2)c(OC(=O)c2ccccc2)c1)c1ccccc1	2532223	WVKCBFYQXGMJHY-MUFRIFMGSA-N	466.453	3.679	50	50	JHGA	
CN1C(=O)/C(=N\NC(=O)COc2ccc(Cl)cc2Cl)c2cc(Br)ccc21	1234379	UQRJMSAUHIDIRB-JWGURIENSA-N	457.111	3.632	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3Cl)cc2)cc1	2543131	ZHHHAGJKFKUPMM-RWPZCVJISA-N	479.920	3.838	50	50	JHGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)cc1Cn1cc([N+](=O)[O-])cn1	8450669	QKVUDFRGTQZTQM-XMMPIXPASA-N	497.515	3.548	50	50	JHGA	
Cn1cc(/C=N/NC(=O)c2cc3n(n2)[C@H](C(F)(F)C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)cn1	20602315	XAFFDTKFPBFLRM-UBTOYMHCSA-N	485.392	3.815	50	50	JHGA	
COc1ccccc1OCC(=O)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)c(OC)c1	2521213	QEQVJJIOOBAOGM-TWIQTQSASA-N	460.486	3.852	50	50	JHGA	
COc1ccc(C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC	2584837	DYELDSWCDGEJIO-CVKSISIWSA-N	464.474	3.704	50	50	JHGA	
CCOC(=O)O[C@@]1(C(=O)OCCl)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	1903865390	DMKSVUSAATWOCU-VKAFDTICSA-N	466.958	3.917	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cccc([N+](=O)[O-])c3)cc2OC)cc1	2543234	JYNLQVZMUZKDLU-MFKUBSTISA-N	463.446	3.985	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccc(O)cc2O)cc1	2542577	SWUVEPDNZXHALJ-WYMPLXKRSA-N	485.290	3.852	50	50	JHGA	
CC(/C=C(\NC(=O)c1ccccc1)C(=O)N/N=C/c1ccc(O)c(O)c1O)=C\c1ccccc1	12342785	ZYUQZWGXYUGUHJ-KKXLXDLCSA-N	457.486	3.671	50	50	JHGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2c(O)ccc3ccccc23)sc2c1CCCC2	25583861	KMAJOPAGJHVNBN-DHRITJCHSA-N	465.531	3.751	50	50	JHGA	
CCc1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)N1	2836313	LRZANGWVVXTLMS-KRWDZBQOSA-N	481.574	3.985	50	50	JHGA	
CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1	2869123	GFTLMOYMNGNCPZ-UHFFFAOYSA-N	460.559	3.897	50	50	JHGA	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccccc2OCc2ccccc2)S(C)(=O)=O)cc1	12380324	UBMIPWHQMJOOEN-OJWZXOLNSA-N	481.574	3.579	50	50	JHGA	
COc1cc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	1440831	FYOQTZJLCLWJAD-MZNJEOGPSA-N	474.561	3.683	50	50	JHGA	
COc1cccc(COc2ccccc2/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)c1	4229831	OBTHUCUSFCMIAJ-CVKSISIWSA-N	487.541	3.882	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc4ccccc34)cc2)cc1	6289645	NLHPMOMHCUSQEG-OCSSWDANSA-N	481.508	3.948	50	50	JHGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc4ccccc4c3)c2[C@@H]1c1cn(CC(N)=O)nc1-c1ccccc1	1113147	PIBDSVFELLJGOX-QHCPKHFHSA-N	487.523	3.797	50	50	JHGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)c2cc(Br)ccc2Cl)cc1	2853543	NVWAREDEMCHYDC-UHFFFAOYSA-N	456.749	3.911	50	50	JHGA	
CCn1c(SCC(=O)N/N=C(\C)c2cccc([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1	9087169	DEIYOTYOVCEVKY-HYARGMPZSA-N	454.512	3.514	50	50	JHGA	
COc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239309017	HDKVCJZGJJDNNW-XVMGYKCHSA-N	542.268	3.972	50	50	JHGA	
O=C(NN1C[C@@H](C(=O)O[C@H](CCCl)C(=O)c2ccc(Cl)cc2)CC1=O)c1ccc(Cl)cc1	1848442295	CLXIKRCNDXEGAU-MAUKXSAKSA-N	497.762	3.910	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2cccnc2)ccc1OC(=O)c1cccc(Br)c1	731231	ZVHMUDHNXOEDIJ-WYMPLXKRSA-N	454.280	3.836	50	50	JHGA	
COc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCCC2)c2cc(C)cc(C)c2)cc1OC	727680	WVIUWTDSWLNEDL-UHFFFAOYSA-N	459.568	3.562	50	50	JHGA	
CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1	4347278	KJHVQJYQXAZNEA-RWPZCVJISA-N	479.920	3.838	50	50	JHGA	
O=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1)N1CCCCC1	239119531	ITQBKQYPKGRVKC-OBRKIGFESA-N	510.226	3.595	50	50	JHGA	
CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2)ccc1Br	1159023	QUIBZQMJLXUBAI-UHFFFAOYSA-N	457.302	3.607	50	50	JHGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1	2544175	CZUVLNFXNOSSAA-JVWAILMASA-N	475.501	3.574	50	50	JHGA	
O=C(O)c1cccnc1S[C@H]1CC(=O)N(c2ccc(OC(F)(F)[C@H](F)Cl)cc2)C1=O	8763768	BQGAFVMTLYKNCQ-SJCJKPOMSA-N	460.817	3.710	50	50	JHGA	
Cc1cccc(N2C(N)=C(C#N)[C@@]3(C(=O)N(Cc4cccc(F)c4)c4ccccc43)C3=C2COC3=O)c1	12462791	UFKCSJPAICBNAR-GDLZYMKVSA-N	492.510	3.944	50	50	JHGA	biogenic
C=CCOc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c1	2520220	NOSIQJCKIFHMMP-WPWMEQJKSA-N	456.502	3.901	50	50	JHGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)[C@H](C)Sc2nc3ccccc3s2)cc1	2857344	KATGPJIJQTVVEP-LBPRGKRZSA-N	460.606	3.971	50	50	JHGA	
COc1ccc(N(CC(=O)N/N=C/c2ccccc2Cl)S(=O)(=O)c2ccccc2)cc1	2900327	ZHXHNAUVXRQORA-BUVRLJJBSA-N	457.939	3.694	50	50	JHGA	
CCOC(=O)[C@@H](O)[C@H](O)[C@@H](C)[C@H](CO[Si](C)(C)C(C)(C)C)OCc1ccc(OC)cc1	169835361	LZMGFNFWBIVJPC-DVWBAYGPSA-N	456.652	3.523	50	50	JHGA	
O=C(CNC(=O)Nc1ccc(Cl)c(Cl)c1)N/N=C/c1cc(Br)ccc1O	2172414	JOIHMBCOEPTNIS-QPSGOUHRSA-N	460.115	3.733	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C)ccc1OC(=O)c1ccc(OC)cc1	2531142	RIFAPOAVKXKBSB-JVWAILMASA-N	475.501	3.710	50	50	JHGA	
COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@]21C(=O)N(Cc2cccc(F)c2)c2ccccc21	12372295	MDIAOZZFDNJKLR-RUZDIDTESA-N	475.501	3.901	50	50	JHGA	
CN(CCOc1ccccc1C(=O)NCCSSCCC(=O)O)C(=O)OC(C)(C)C	1875389006	YDBIIWXMHBRXPA-UHFFFAOYSA-N	458.602	3.518	50	50	JHGA	
COc1ccccc1NCc1nnc(SCC(=O)N/N=C/c2ccco2)n1-c1ccccc1	695709	IDUKVVPOGKZWGJ-AFUMVMLFSA-N	462.535	3.723	50	50	JHGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(N)=C(C#N)[C@@]21C(=O)Nc2ccccc21	1423073	FRHKQPAWKMOAPC-XMMPIXPASA-N	490.361	3.891	50	50	JHGA	
CCOc1ccc(-c2n[nH]c3c2[C@@]2(C(=O)Nc4ccc(C)c(Br)c42)C(C#N)=C(N)O3)cc1	4166882	URTDOPKQGOLJPW-HSZRJFAPSA-N	492.333	3.871	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccc(OC)cc1	4293300	ZVYUYJZEWHNJKH-CVKSISIWSA-N	493.472	3.750	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)COc2ccccc2OC)ccc1OC(=O)c1ccc(OC)cc1	4292846	NXURXFLWBDJTPE-JVWAILMASA-N	478.501	3.851	50	50	JHGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)c1ccc(O)cc1	4366562	BIXZHTIKEPIQPF-YDZHTSKRSA-N	486.265	3.980	50	50	JHGA	
O=C(CCl)N[C@H]1CCCO[C@@H]1C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1	1875386712	XEZZTSWOSONGSE-LAUBAEHRSA-N	466.365	3.750	50	50	JHGA	
COc1ccc(CCNC(=S)NNC(=O)CSCc2ccc(Cl)c(Cl)c2)cc1OC	15526347	VXNNWEWLZDQMJA-UHFFFAOYSA-N	488.462	3.982	50	50	JHGA	
COc1ccc(C(=O)NNC(=S)NC[C@H]2CCCO2)cc1COc1ccc(Cl)c(C)c1	20613875	HCXHMCZZVWVAEK-GOSISDBHSA-N	463.987	3.524	50	50	JHGA	
COc1cccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1O	2521859	DVGUUVACJFFXPN-YDZHTSKRSA-N	459.911	3.619	50	50	JHGA	
Cc1ccccc1C(=O)NCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2544504	BKLLUJWIFXARIZ-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
COc1cc(C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)cc(OC)c1OC	4282609	BUEHMJSGFFCAKV-VULFUBBASA-N	452.438	3.835	50	50	JHGA	
O=C(N/N=C/c1ccc(-c2ccc(I)cc2)o1)[C@@H]1COc2ccccc2O1	1226681	HVCAQQZXQZNHBK-QKXOWGBTSA-N	474.254	3.841	50	50	JHGA	
C[C@@H](C(=O)N/N=C1\C(=O)Nc2cc(Br)ccc21)n1nc(C(F)(F)F)cc1C1CC1	2782235	KILMHCGASFNTBZ-QMMMGPOBSA-N	470.249	3.575	50	50	JHGA	
CC(C)C(=O)Nc1ccc(C(=O)NNC(=O)COc2ccc(Cl)cc2Br)cc1	2868812	ILBZCOCJFPGOPB-UHFFFAOYSA-N	468.735	3.537	50	50	JHGA	
CC(C)C[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239235580	WGROWERRZXCQBB-BHHNFVLOSA-N	600.260	3.513	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2C)ccc1OC(=O)c1ccccc1Cl	2542615	LRBHXCJVICLZKO-CCVNUDIWSA-N	479.920	3.756	50	50	JHGA	
O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)CC1)c1ccc(F)cc1	239339145	LTDAGBKXPGHYHQ-WHFLAIATSA-N	585.264	3.888	50	50	JHGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	139345056	JAFJTLMZCVSLGT-DZDPUUJWSA-N	467.079	3.988	50	50	JHGA	
COC(=O)[C@](O)([C@@H](Cl)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F	8455715	NGHHGEJAMKZNMY-GZMMTYOYSA-N	461.664	3.737	50	50	JHGA	
CCn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1ccccc1	863934	LJVMVDTUYXQYAM-SRZZPIQSSA-N	460.357	3.676	50	50	JHGA	
COC(=O)[C@@]12C(=O)[C@H]3[C@H]4[C@@H]5CC[C@H](Br)[C@@H]5[C@H]1[C@H]4[C@@H]1[C@@H]2[C@H]2CC[C@@H](Br)[C@H]2[C@@H]31	254415814	BOWBYLVCHPOQNM-HVDWEKMHSA-N	484.228	3.676	50	50	JHGA	
NC(=O)CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1ccc([N+](=O)[O-])cc1	2522579	KLCANCMZDAZCCW-QHCPKHFHSA-N	489.484	3.673	50	50	JHGA	in-vitro
COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)[C@@H]1c1ccccc1F	9110462	JKYVHKPNNRFOAZ-PMACEKPBSA-N	487.940	3.897	50	50	JHGA	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	43190704	UTAXFCBPLHVDOW-LPYMAVHISA-N	458.883	3.813	50	50	JHGA	
O=C(CNc1ccc(I)cc1)N/N=C/c1ccc(Br)cc1	1226070	MEVKKELCAYZXSC-DJKKODMXSA-N	458.097	3.616	50	50	JHGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)c1	4230097	GLOXMASPZKCVDI-AFUMVMLFSA-N	495.333	3.799	50	50	JHGA	
CN(C)N1C(N)=C(C#N)[C@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)C2=C1CC(C)(C)CC2=O	12402263	LGLXPSXDMXRSRG-NDEPHWFRSA-N	485.563	3.740	50	50	JHGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)cc1	33765127	AUSKDVMTXHXMOO-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
COc1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1OC	2581515	DOUKXAAAPLSLBK-ZVHZXABRSA-N	473.938	3.922	50	50	JHGA	
C=CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)cc1	4230313	QMNZNIRDONKOFK-WPWMEQJKSA-N	456.502	3.901	50	50	JHGA	
O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1	5297165	YPPXERNLOGESRS-UHFFFAOYSA-N	489.127	3.688	50	50	JHGA	
CCOc1ccc(NC(=O)CCC(=O)NNC(=O)COc2ccc(-c3ccccc3)cc2)cc1	12289604	YXGZTECZTNFICH-UHFFFAOYSA-N	461.518	3.697	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)ccc1OC(=O)/C=C/c1ccccc1	2542839	LEPMQCHXDXTWSL-MFFCLDHWSA-N	471.513	3.503	50	50	JHGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	4372747	DUFLZGQMPJVPOP-ZMOGYAJESA-N	453.838	3.997	50	50	JHGA	
N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1	12376879	ULJYJUDACFAYPZ-QHCPKHFHSA-N	468.492	3.703	50	50	JHGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)c2ccccc2)cc1	239275104	BEYMJLXHASEMOR-KSCVBYKOSA-N	539.245	3.802	50	50	JHGA	
COC(=O)/C(C#N)=C\c1ccc([C@H](c2ccc([N+](=O)[O-])cc2)c2ccc(/C=C(\C#N)C(=O)OC)[nH]2)[nH]1	1501041507	GCPHEQZFXPCBNU-LXXRLPPZSA-N	485.456	3.591	50	50	JHGA	
Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1Cl	239038665	DQJKIZDQVSMQBJ-DXQLHDFBSA-N	518.633	3.753	50	50	JHGA	
COc1ccc(C(C)=NNC(=O)CSc2nnc(-c3ccccc3Br)n2C)cc1	253470685	BURQFXPBTLHVBH-UHFFFAOYSA-N	474.384	3.886	50	50	JHGA	
CN(C)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1	4229911	IUYTWDJDFCXIEJ-CVKSISIWSA-N	463.925	3.747	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccn3C)n2-c2ccccc2)cc1OC	1246377	WFWQPZQCDGXCLE-MFKUBSTISA-N	476.562	3.532	50	50	JHGA	
CCCCn1c(=O)c(C(=O)N/N=C(\C)c2c(O)nc3ccccc3c2O)c(O)c2ccccc21	8971224	IBMZCWMPFYTGLL-MZJWZYIUSA-N	460.490	3.621	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1cccs1	2903297	BOCWHLGPFHKLOI-YDZHTSKRSA-N	469.475	3.803	50	50	JHGA	
Cc1cc(C)cc(OCC(=O)N/N=C2\C(=O)Nc3c(Br)cc(Br)cc32)c1	1234676	VKQUKKHUVWNTQV-UHFFFAOYSA-N	481.144	3.680	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)ccc1OC(=O)c1ccccc1Cl	2518518	XAJUFPYVTGDZPE-VULFUBBASA-N	465.893	3.965	50	50	JHGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4259676	RLBOXXHFRKFCLK-ZMOGYAJESA-N	465.853	3.589	50	50	JHGA	
CC(C)(C)OC(=O)N1C[C@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H]1CO	195953699	NFWFWDHQKIZYSJ-LEWJYISDSA-N	455.671	3.933	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3C)cc2)cc1	2518463	QRXNBMMFNOHBEN-VULFUBBASA-N	465.893	3.965	50	50	JHGA	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(Br)c(S(=O)(=O)N2CCCCC2)c1	1230726	LTPLJGCOZCKIKD-UHFFFAOYSA-N	469.313	3.751	50	50	JHGA	
O=C(N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccc(Br)cc1	253471363	QGBUYXCLVLFDDW-HYARGMPZSA-N	459.321	3.981	50	50	JHGA	
C[C@]12C[C@H](Br)[C@@H](Br)C[C@@H]1N2S(=O)(=O)c1ccc(Br)cc1	104279786	XWPWDJLWZFBLCO-VRCDSFHUSA-N	488.039	3.902	50	50	JHGA	
CCN(CC)c1ccc(/C=N/NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1	2901853	VBFHOADDCPDOKI-ZXVVBBHZSA-N	494.617	3.887	50	50	JHGA	
N#CC(=CNc1ccc(S(N)(=O)=O)cc1)c1nc(-c2cc3ccccc3oc2=O)cs1	2049286302	HKDRGPXUEBTLOW-UHFFFAOYSA-N	450.501	3.540	50	50	JHGA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3cccc(Cl)c3)c3ccccc23)C1	13320739	FRZRJLPMHOLKAB-YMSFFTPVSA-N	487.025	3.855	50	50	JHGA	
CCOC(=O)c1c(C)n(C)c2ccc(OCC(=O)NN=Cc3cc(Br)ccc3O)cc12	252679769	QWXWEXWPITYHLI-UHFFFAOYSA-N	488.338	3.661	50	50	JHGA	
COc1ccc(C2=Nc3ccc(Br)cc3[C@@H](c3ccccc3)N2CC(=O)NN)cc1	860699	BLRGGQBYRILMHV-JOCHJYFZSA-N	465.351	3.931	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(OC)c3O)n2-c2ccccc2)cc1	1474939	OFIRZZLKPPQCFM-CVKSISIWSA-N	489.557	3.900	50	50	JHGA	
COC(=O)[C@H]1C(O)=NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)[C@H]1c1ccc(OC)cc1	9088885	XOCNIVXSDPXVSR-NHCUHLMSSA-N	481.530	3.654	50	50	JHGA	
CCCc1n[nH]c2c1[C@@H](c1ccc(OCc3ccc(C(=O)OC)o3)c(OCC)c1)C(C#N)=C(N)O2	16293706	WLFBHHGNXPXCRH-NRFANRHFSA-N	478.505	3.938	50	50	JHGA	
C=C[Si@@]1(C)O[Si@](C)(c2ccccc2)O[Si@@](C)(c2ccccc2)O[Si@](C)(c2ccccc2)O1	1857666279	QNKCRSXLLWPWQD-TZLSHIEUSA-N	494.844	3.801	50	50	JHGA	
COc1ccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1OCc1ccccc1	20080785	MIGHMXCMDWFUOI-VUTHCHCSSA-N	472.589	3.542	50	50	JHGA	
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccccc2Cl)C(C#N)=C(N)O1	756356	QQYSJLQYSPWHEG-QFIPXVFZSA-N	452.917	3.910	50	50	JHGA	
COc1cc(C(=O)NCC(=O)N/N=C/c2c3ccccc3cc3ccccc23)cc(OC)c1OC	4210185	RPTCDCCNLNWHCP-WKULSOCRSA-N	471.513	3.899	50	50	JHGA	
O=C(N/N=C/c1ccc(Br)o1)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	8682360	UVIFERAYLTZJQN-WVVFEJFTSA-N	483.278	3.872	50	50	JHGA	
Cn1cc(/C=N/NC(=O)c2cc3n(n2)[C@@H](C(F)(F)C(F)(F)F)C[C@H](c2ccc(F)cc2)N3)cn1	20602317	XAFFDTKFPBFLRM-CUEDPPMTSA-N	485.392	3.815	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1	2532064	TUMIIVQZPRHARA-MZJWZYIUSA-N	451.910	3.808	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3cccnc3)n2-c2ccccc2)cc1OC	8575149	ARTLBEYBRGRGEU-WPWMEQJKSA-N	488.573	3.979	50	50	JHGA	
COC(=O)c1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(F)c(C)c4)ccc32)cc1	1857799992	TZZMHYMTJQMEJH-QHCPKHFHSA-N	494.500	3.907	50	50	JHGA	
COc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1OC	1210968	GLQUTCIIXLZTKQ-CVKSISIWSA-N	474.546	3.589	50	50	JHGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)c2cccc(COCC(F)(F)C(F)F)c2)cc1	20613930	RASRNWMPMZGOSR-UHFFFAOYSA-N	487.475	3.912	50	50	JHGA	
O=C(N[C@H](C(=O)NN=Cc1cccc(Cl)c1)c1nnc(O)c2ccccc12)c1ccccc1	252680199	XLJWHIKFLCENHR-NRFANRHFSA-N	459.893	3.610	50	50	JHGA	
COC(=O)c1c(NC(=S)NNC(=O)CSCc2ccccc2)sc2c1CC[C@H](C)C2	20562859	BPVJATIEBXZOEJ-ZDUSSCGKSA-N	463.650	3.911	50	50	JHGA	
COC(=O)c1c(NC(=S)NNC(=O)[C@H](C)Oc2ccc(F)cc2Cl)sc2c1CCC2	20312163	VIVJOQOUELOLMW-VIFPVBQESA-N	471.963	3.601	50	50	JHGA	
COc1ccc(NC(=O)CCCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239309018	HDKVCJZGJJDNNW-YEYGNOCGSA-N	542.268	3.972	50	50	JHGA	
CCOC(=O)O[C@@]1(C(=O)OCCl)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	245204575	DMKSVUSAATWOCU-DCRKOLPMSA-N	466.958	3.917	50	50	JHGA	in-vitro
COc1ccc(/C=N/NC(=O)c2cc(-c3ccc(OC)c(OC)c3)n[nH]2)cc1Br	946724	OPPYQNOBXBRJQQ-SSDVNMTOSA-N	459.300	3.629	50	50	JHGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	2521820	KUMDUXPRJMRJRK-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(C)c3)cc2)cc1	4283286	PGNRFRRJIXMPLY-STBIYBPSSA-N	473.529	3.883	50	50	JHGA	
CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C(C#N)=C(SCC(N)=O)N1	1145024	CBLAMWBQZQVZLZ-NRFANRHFSA-N	453.951	3.998	50	50	JHGA	
O=C(CNc1ccc(I)cc1)N/N=C/c1cccc(Br)c1	1226300	XWDSZCHHLZIMCG-DJKKODMXSA-N	458.097	3.616	50	50	JHGA	
CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2ccc(C)cc2)cc1	2907537	UJIMRNKCZDIROB-HZHRSRAPSA-N	457.577	3.801	50	50	JHGA	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1	4213474	MUQNGPZZQDCDFT-JNQJZLCISA-N	454.966	3.889	50	50	JHGA	biogenic,fda
C=CCOc1ccc(Br)c(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)c1	4209751	AIHNIEWAWPOQKP-FOKLQQMPSA-N	450.720	3.547	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4335729	IIJMKVRDHDDQJW-CCVNUDIWSA-N	479.920	3.756	50	50	JHGA	
O=C(N/N=C/c1c[nH]c2ccccc12)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	15018416	HFSBQLILBAGQFR-NMFBSFOHSA-N	453.458	3.997	50	50	JHGA	
CCCc1n[nH]c2c1[C@H](c1ccc(OCc3ccc(C(=O)OC)o3)c(OCC)c1)C(C#N)=C(N)O2	16293704	WLFBHHGNXPXCRH-OAQYLSRUSA-N	478.505	3.938	50	50	JHGA	
CC[C@@H](Nc1ccc(Br)cc1)C(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1	1203879	TWVACALLMQKFBS-LTNVFZTJSA-N	450.333	3.816	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(O)c3)n2-c2ccccc2)cc1	1474931	XKPAFEPINPWLRK-MFKUBSTISA-N	459.531	3.891	50	50	JHGA	
C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)c1O	2520192	SHRPZHGBCHBENE-JVWAILMASA-N	456.502	3.770	50	50	JHGA	
Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1Cl	239038666	DQJKIZDQVSMQBJ-KKIPJNTRSA-N	518.633	3.753	50	50	JHGA	
CC(C)C[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239434024	YXDAJQSJJCZMDB-XSINAMBDSA-N	555.263	3.605	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccncc3)n2-c2ccccc2)cc1	4527565	RJZBIFSXMAQUAP-YZSQISJMSA-N	458.547	3.970	50	50	JHGA	
COc1ccc(O)c(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1	2521862	OYWYUHXEAOLGJL-YDZHTSKRSA-N	459.911	3.619	50	50	JHGA	
COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@]21C(=O)N(Cc2ccccc2)c2ccccc21	12372297	SVBDVPQUTQVELW-RUZDIDTESA-N	457.511	3.762	50	50	JHGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239439333	ZTWWGNIGPQYILY-IZBRFQFZSA-N	519.274	3.768	50	50	JHGA	
CCOc1ccc([C@H]2CC(=O)NC(SCC(=O)Nc3ccccc3[N+](=O)[O-])=C2C#N)cc1	12276877	XBGBDOBKKHPVJP-MRXNPFEDSA-N	452.492	3.704	50	50	JHGA	
CC(C)C[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239235582	WGROWERRZXCQBB-GQNLRQNYSA-N	600.260	3.513	50	50	JHGA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@H]3[C@H](Br)[C@@H](Br)[C@H]31)C2	254354236	QLKUDAZHTILURQ-CESLWNLYSA-N	499.247	3.637	50	50	JHGA	
COC(=O)c1c(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)sc2c1CCCCCC2	2857892	BSIFPMGGDQXLNX-UHFFFAOYSA-N	461.565	3.554	50	50	JHGA	
O=C(O)COc1ccc(/C=N/NC(=O)COc2ccc3ccccc3c2Br)cc1	4230352	QJUSIWWDEFXZRQ-FOKLQQMPSA-N	457.280	3.595	50	50	JHGA	
COc1ccc(OC)c(-c2n[nH]c3c2[C@H](c2c[nH]nc2-c2ccc(F)cc2)C(C#N)=C(N)O3)c1	1068122	IRBWYXQTLMVTHF-IBGZPJMESA-N	458.453	3.841	50	50	JHGA	
COC(=O)[C@@H]1C(O)=NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@H]1c1ccc(Cl)cc1	1254898	QYHHXZOIIQZJBT-UXHICEINSA-N	469.950	3.968	50	50	JHGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(O)c(O)c3)nnc2-c2ccccc2)cc1	1474412	RTIBDAPUKAXGBM-CVKSISIWSA-N	489.557	3.987	50	50	JHGA	
COc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccc(C)cc1	2506340	HTHMVIOPCHMNFP-AFUMVMLFSA-N	463.446	3.660	50	50	JHGA	
O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)c1cccc(NC(=O)c2ccccc2)c1	662865	IUIIDZDZBCVWQX-UHFFFAOYSA-N	463.291	3.788	50	50	JHGA	
Cc1cc(Br)c2c(c1)/C(=N/NC(=O)c1ccc(Br)cc1)C(=O)N2C	15015383	ZPISHRLGBGJXQZ-ZHZULCJRSA-N	451.118	3.631	50	50	JHGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc(OC(=O)c2cccs2)cc1	2532078	JJABEAHJOAOPMR-WYMPLXKRSA-N	486.347	3.610	50	50	JHGA	
COc1ccc(NC(=O)NNS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)cc1OC	2853905	AJSGKZPCIRDUCQ-UHFFFAOYSA-N	454.719	3.679	50	50	JHGA	
COc1cc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3)=C2C#N)ccc1O	9011967	XJZKXFTUJWSPOB-HNNXBMFYSA-N	488.363	3.874	50	50	JHGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	9716300	TVKNHHNETMERQJ-AFUMVMLFSA-N	480.933	3.746	50	50	JHGA	
N#C/C(=C\c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1)c1nn(CCO)c(N)c1C#N	22078957	NOKFIGBKERJXSY-PXLXIMEGSA-N	497.559	3.761	50	50	JHGA	
C[C@@]12C[C@H](Br)[C@@H](Br)C[C@H]1N2S(=O)(=O)c1ccc(Br)cc1	101137765	XWPWDJLWZFBLCO-NYYLFLKXSA-N	488.039	3.902	50	50	JHGA	
C/C(=N\NC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)c1cccc([N+](=O)[O-])c1	22147124	YTAIATGWDUTRQT-LFBQAMCLSA-N	472.457	3.635	50	50	JHGA	
C=C[Si]1(C)O[Si@](C)(c2ccccc2)O[Si](C)(c2ccccc2)O[Si@@](C)(c2ccccc2)O1	1857666278	QNKCRSXLLWPWQD-SGJXLTBMSA-N	494.844	3.801	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(F)cc3)cc2OCC)cc1	4296312	UQOAPCYRKAWGBQ-LQKURTRISA-N	493.491	3.931	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)/C=C/c2ccccc2)ccc1OC(=O)c1cccs1	8826674	BIDFCSOEVJYZCA-FNPYFNSGSA-N	477.542	3.646	50	50	JHGA	
COc1ccc(C(=O)NNC(=S)NC[C@@H]2CCCO2)cc1COc1ccc(Cl)c(C)c1	20613874	HCXHMCZZVWVAEK-SFHVURJKSA-N	463.987	3.524	50	50	JHGA	
CC(C)(C)OC(=O)CCOCCOCCSSCCOCCOCCC(=O)OC(C)(C)C	575409809	QVOMRWVWZXYDFX-UHFFFAOYSA-N	498.704	3.898	50	50	JHGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1OC	1208888	JVSXCTIZPFKLEW-CVKSISIWSA-N	474.546	3.589	50	50	JHGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3C)c2)cc1	4360262	IVVPSLSYQSTWAB-VULFUBBASA-N	465.893	3.965	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](O)c3ccccc3)cc2OCC)cc1	4303009	JMTNRQBDYVFGHH-FXZATJRASA-N	462.502	3.887	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OCc2ccc(Cl)cc2)cc1	43190605	VSFKAWGNAWLKFB-MZJWZYIUSA-N	451.910	3.808	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(Cl)cc2Br)cc([N+](=O)[O-])c1O	16663405	YPCZXCBAEWUCOG-DNTJNYDQSA-N	472.679	3.644	50	50	JHGA	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br)c1ccc([N+](=O)[O-])cc1	239174016	PCPGZAYJTKIZMW-YIYUUMDZSA-N	634.277	3.710	50	50	JHGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	2543167	IEXVCBJEDSXVAH-ZMOGYAJESA-N	453.838	3.997	50	50	JHGA	
O=C(CCn1nc(C(F)(F)F)cc1C1CC1)NNC(=S)Nc1ccn(Cc2ccccc2F)n1	2803236	IZOKUHFAUAKLDW-UHFFFAOYSA-N	495.506	3.571	50	50	JHGA	
COC(=O)[C@H]1C(O)=NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@H]1c1ccc(Cl)cc1	1254899	QYHHXZOIIQZJBT-WOJBJXKFSA-N	469.950	3.968	50	50	JHGA	
CN(C)N1C(N)=C(C#N)[C@]2(C(=O)N(Cc3ccccc3)c3ccccc32)C2=C1CC(C)(C)CC2=O	12402267	BOUIHWMOOOCMLE-NDEPHWFRSA-N	467.573	3.600	50	50	JHGA	
COc1cccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c1OC	43761037	LHOGXPFAIVHTMJ-ZVHZXABRSA-N	473.938	3.922	50	50	JHGA	
COc1cccc(Cn2cc(/C=C(\C#N)C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc32)c1	20274335	GCIKYPMJAMFORK-XMHGGMMESA-N	486.553	3.891	50	50	JHGA	
CCN(CC)CCCNC(=S)NNC(=O)c1ccc(COc2ccc(Cl)cc2C)o1	20613909	SQQHXDAMVIYZQX-UHFFFAOYSA-N	453.008	3.661	50	50	JHGA	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3ccc4ccccc4n3)c3ccccc32)cc1	675480	ZYOOETOIEXEEDN-JVCXMKTPSA-N	463.497	3.663	50	50	JHGA	
COC(=O)c1cc(C)sc1NC(=S)NNC(=O)CSCc1ccc(F)cc1Cl	20344893	YRJMJTYJCFYAPX-UHFFFAOYSA-N	461.993	3.887	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccnc2)cc1	731229	NBAXURCWHWGOSU-ZMOGYAJESA-N	454.280	3.836	50	50	JHGA	
CSc1sc(C)cc1/C=N/NC(=O)[C@@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12	2934644	MFTYXIKHXLFDNC-HMHIXTCJSA-N	491.598	3.636	50	50	JHGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239439334	ZTWWGNIGPQYILY-UZKRXXQVSA-N	519.274	3.768	50	50	JHGA	
CCn1c(SCC(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)nnc1-c1ccc(OC)cc1	864072	KPFSRLMBHURAKC-SSDVNMTOSA-N	474.930	3.778	50	50	JHGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2Br)sc2c1CC[C@@H](C)C2	4259829	LTOMMFYFZCILQL-MIDUAYCOSA-N	492.395	3.901	50	50	JHGA	
C/C(=N\NC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1	16292527	QTYQXDGRMUXMGJ-HKOYGPOVSA-N	466.519	3.639	50	50	JHGA	
CCCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccc(C)c(I)c2)cc1	2886558	UVEBZJLKFAEPDB-UHFFFAOYSA-N	479.318	3.803	50	50	JHGA	
CCOc1cc(I)cc(/C=N/NC(=O)COc2ccc(Cl)c(C)c2)c1O	3148942	KXWWOCAEYRLZKK-ZVBGSRNCSA-N	488.709	3.886	50	50	JHGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Br)ccc2O)cc1	4261081	KMWTVYSRTKGSTR-DHRITJCHSA-N	495.333	3.804	50	50	JHGA	
CCOC(=O)O[C@@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	59803238	DMKSVUSAATWOCU-ICASLIHPSA-N	466.958	3.917	50	50	JHGA	biogenic
COc1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1COc1cc(F)ccc1[N+](=O)[O-]	1005633	PXWCJVONLBOJJP-FQEVSTJZSA-N	451.414	3.571	50	50	JHGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC	1440721	SPSNXSCLTNGKJF-UZUQRXQVSA-N	474.561	3.683	50	50	JHGA	
CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@]12C(=O)Nc1ccc(C)c(Br)c12	2496043	VFRMNXFZFQTQSC-HSZRJFAPSA-N	480.318	3.646	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(OC)c3)cc2)cc1	4327123	GUGKPRMURIUPSD-WPWMEQJKSA-N	475.501	3.792	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(OC)cc2)ccc1OC(=O)c1ccc(OC)cc1	4335762	JSVCAXUXZHZNOC-JVWAILMASA-N	478.501	3.851	50	50	JHGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc5c(c4)OCO5)c32)ccc1OC(=O)c1ccco1	9010536	NEBVLCCQHNSUNH-OAQYLSRUSA-N	498.451	3.844	50	50	JHGA	
N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)[C@@]12C(=O)N(Cc1ccccc1F)c1ccccc12	12376687	NZLAXURHXSUUIO-NDEPHWFRSA-N	478.483	3.635	50	50	JHGA	biogenic
COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc32)cc1	1775977474	USNZVUSXIBXNMG-JOCHJYFZSA-N	480.473	3.598	50	50	JHGA	
COc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@@H]2C(F)F	2794082	YRUHPTBCFSHZCU-IAGOWNOFSA-N	472.521	3.886	50	50	JHGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1	4327194	GEWGLRWXLGXNSG-OGLMXYFKSA-N	459.502	3.575	50	50	JHGA	
Cc1ccc2cc(/C=N/NC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)c(Cl)nc2c1	25584387	AUKRXDSNABCMNP-FOKLQQMPSA-N	450.911	3.804	50	50	JHGA	
CC(C)C[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239235583	WGROWERRZXCQBB-XSINAMBDSA-N	600.260	3.513	50	50	JHGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1)C(=O)Nc1nnc(-c2ccccc2)s1	95851121	MYCCFLNHTZQBFQ-VULFUBBASA-N	489.488	3.652	50	50	JHGA	
COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@@]21C(=O)N(Cc2ccc(F)cc2)c2ccccc21	12372293	DWUJQAGVHVEXBD-RUZDIDTESA-N	475.501	3.901	50	50	JHGA	
CC(C)Sc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccc(F)cc43)C3=C2CCCC3=O)s1	12401674	DZSDGLVFWPKSGZ-QFIPXVFZSA-N	482.566	3.589	50	50	JHGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	2520128	BYFROVUPSHMZKR-JVWAILMASA-N	458.518	3.697	50	50	JHGA	
C/C(=N/NC(=O)CN(c1cccc(Cl)c1)S(=O)(=O)c1ccccc1)c1ccccc1O	100065258	VTULAPVFFRPIMN-JLPGSUDCSA-N	457.939	3.781	50	50	JHGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	4330407	YIYIHBMBISVNON-UVHMKAGCSA-N	453.857	3.578	50	50	JHGA	
COc1cc(C(=O)Oc2ccccc2/C=N\NC(=O)CNc2ccc(C)cc2)cc(OC)c1OC	17293474	AJTQQMFTLOETPQ-MBTHVWNTSA-N	477.517	3.802	50	50	JHGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1	5297259	PRMSBJUYQXZDTK-SSDVNMTOSA-N	459.300	3.629	50	50	JHGA	
COc1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3Cl)n2)c(C(=O)O)c1OC	6625698	IFMYPBNKFRREIW-YSURURNPSA-N	477.304	3.718	50	50	JHGA	
COc1cc(-c2n[nH]c3c2[C@@H](c2c[nH]nc2-c2ccc(F)cc2)C(C#N)=C(N)O3)cc(OC)c1OC	4166867	VSKDZEQXFHFLHD-LJQANCHMSA-N	488.479	3.850	50	50	JHGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOCC3)nc2c1	13563275	VIPZYSUMBGNFAU-CPNJWEJPSA-N	474.521	3.517	50	50	JHGA	
COc1ccc(OC)c(N(CC(=O)N/N=C/c2c3ccccc3cc3ccccc23)S(C)(=O)=O)c1	2966881	QGZWACSNXPKHCE-JVWAILMASA-N	491.569	3.927	50	50	JHGA	
N#C/C(=C\c1c[nH]nc1-c1ccc(Br)cc1)C(=O)NCc1ccc2c(c1)OCO2	20478884	RFPIPIPFYBQSLQ-OVCLIPMQSA-N	451.280	3.791	50	50	JHGA	
CCOCCCNC(=S)NNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@H](c1ccc(C)c(C)c1)N2	2794356	SMMLMUQSGJILLV-AEFFLSMTSA-N	498.575	3.696	50	50	JHGA	
COc1ccc(N(CC(=O)N/N=C(\C)c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1	13154951	OTAZEBMHYIBREW-NCELDCMTSA-N	451.548	3.739	50	50	JHGA	
CCCOC(=O)c1ccc(N2C(=O)[C@@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	239038955	FEUHBYAIDMTQBZ-KBXIAJHMSA-N	473.161	3.680	50	50	JHGA	
C/C(=N\NC(=O)CC(=O)N/N=C(\C)c1cccc(Br)c1)c1cccc(Br)c1	12343112	DEARAIKFBRNWTK-FWSOMWAYSA-N	494.187	3.982	50	50	JHGA	
Cn1cc(/C=N/NC(=O)c2cc3n(n2)[C@H](C(F)(F)C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)cn1	20602316	XAFFDTKFPBFLRM-HNRNFXATSA-N	485.392	3.815	50	50	JHGA	
N#CC1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cncn2)cs1	12428893	DPGLTDZASALBHL-OAQYLSRUSA-N	473.518	3.601	50	50	JHGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	2518460	OTSBVMBFGMAKDL-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
O=C(CCl)N[C@H]1CCCO[C@H]1C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1	1875386714	XEZZTSWOSONGSE-UWJYYQICSA-N	466.365	3.750	50	50	JHGA	
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccccc2Cl)C(C#N)=C(N)O1	756357	QQYSJLQYSPWHEG-JOCHJYFZSA-N	452.917	3.910	50	50	JHGA	
O=C(COc1ccc(Br)cc1)N/N=C/c1cccc(I)c1	842175	QUNHQGYHFNVWPB-GIJQJNRQSA-N	459.081	3.583	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccccc1Cl	2542793	BZJDBQQMRHEXGZ-CCVNUDIWSA-N	479.920	3.756	50	50	JHGA	
COc1ccc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)cc1Cl	15724205	JWAILXHOPDZFIP-MNXJUHOTSA-N	477.904	3.999	50	50	JHGA	
C=CCOc1cccc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)c1	2520268	MLUXTZOQLNEFEI-CAUYNWHBSA-N	469.563	3.703	50	50	JHGA	
COc1ccc(-c2n[nH]c3c2[C@@H](c2cc4c(cc2Br)OCO4)C(C#N)=C(N)O3)cc1	4166675	KRJYZIDYWFODBD-KRWDZBQOSA-N	467.279	3.795	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3cccnc3)n2-c2ccccc2)cc1	4527563	FDNAGDPSHDSNIV-YZSQISJMSA-N	458.547	3.970	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)COc2ccc(F)cc2)ccc1OC(=O)c1ccc(OC)cc1	2544045	OZELDHHVBQPXOB-JFLMPSFJSA-N	466.465	3.981	50	50	JHGA	
O=C(Oc1ccc([N+](=O)[O-])c2cccnc12)c1cccc(S(=O)(=O)N2CCCCCC2)c1	2709008	MSVYDDPUBHJNGH-UHFFFAOYSA-N	455.492	3.927	50	50	JHGA	
C[C@H](Oc1ccc(Br)cc1Cl)C(=O)NNC(=S)NCCc1ccccc1	2852565	DXBVLHJBNJIYOQ-LBPRGKRZSA-N	456.793	3.608	50	50	JHGA	
COC(=O)[C@@H]1C(O)=NC(SCC(=O)Nc2nccs2)=C(C#N)[C@H]1c1ccc(Cl)cc1	8994130	YPPMUCIDLSBERH-CABCVRRESA-N	462.940	3.746	50	50	JHGA	
C/C(C[C@]1(O)C(=O)Nc2ccccc21)=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl	12343130	CKUXBTWAFQDRTO-QFJCWKAKSA-N	456.713	3.748	50	50	JHGA	
CCOc1ccc(/C=N/NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1	2900262	KXHJDRUDRDOGBH-KOEQRZSOSA-N	451.548	3.739	50	50	JHGA	
COc1cc(/C=C(\C#N)C(N)=S)cc(I)c1OCc1ccccc1C#N	2891226	OTLRFENDWROTIC-GIDUJCDVSA-N	475.311	3.944	50	50	JHGA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3ccc(C)cc3)c3ccccc23)C1	13320744	KXSDKPRIMMDGOM-YNYZQSIGSA-N	466.607	3.510	50	50	JHGA	
COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)[C@@H]1c1ccc(OC)cc1	1142349	JMWRDGCYCIKBTN-SFTDATJTSA-N	499.976	3.767	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2)cc1	2391476	GYGNBCANUYYRDU-MFKUBSTISA-N	463.446	3.742	50	50	JHGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1ccc(I)cc1	239165301	NWNUOQUWQHPNEV-HKLHZYFVSA-N	524.978	3.574	50	50	JHGA	
O=C(COC(=O)C1CCC(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)CC1)c1ccc(F)cc1	239339144	LTDAGBKXPGHYHQ-RXOPHXHLSA-N	585.264	3.888	50	50	JHGA	
Cc1cc(Oc2ccccc2C#N)ncc1NC(=O)C(=O)NNc1cccc(-c2cccnc2)n1	1875353166	LOSHUNJCHRKTGP-UHFFFAOYSA-N	465.473	3.593	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccccc3[N+](=O)[O-])cc2)cc1OC	4287362	OHSRRDYPWIMLBF-KSXCTLEASA-N	493.472	3.749	50	50	JHGA	
CN(C)N1C(N)=C(C#N)[C@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)C2=C1CC(C)(C)CC2=O	12402271	CZOMCACRXZTVOS-NDEPHWFRSA-N	485.563	3.740	50	50	JHGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)C[C@]2(C)[C@@H]3C[C@H](Br)[C@]2(O)C(C)=O)C1	257347298	DHFXZXVWFURDJS-FFQVXNPJSA-N	469.416	3.833	50	50	JHGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1	239402824	RFCFLQNYEYCTNL-QKIVABDASA-N	575.253	3.857	50	50	JHGA	
CC1=C(C#N)C(=O)N([C@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(Cl)ccc1Oc1ccccc1	2082931219	SDKCIMBBLBHMQW-KRWDZBQOSA-N	497.960	3.824	50	50	JHGA	
CN(C)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)cc1	1208345	OZYXPWSNWYNXOQ-WGOQTCKBSA-N	457.563	3.638	50	50	JHGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	2521850	NQQAXBBANRKFDZ-LPYMAVHISA-N	458.883	3.813	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1	4283134	AKQFANOFXKCOQF-WKULSOCRSA-N	471.492	3.567	50	50	JHGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1CN1CCOCC1	20602021	WCVVSTNCOYMPAA-AREMUKBSSA-N	499.615	3.863	50	50	JHGA	
C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1	25581825	BCULLMOZXOHFJF-FSJBWODESA-N	463.281	3.878	50	50	JHGA	
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)OCC(=O)N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)c1	138249037	OLPBZCWZLOVCDB-PISDNSPDSA-N	498.045	3.846	50	50	JHGA	
Cc1ccsc1[C@@H]1C(C#N)=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C1C(=O)CC(C)(C)C2	3669892	DCPHALPZGDDQNH-LJQANCHMSA-N	468.604	3.645	50	50	JHGA	
O=C(O)[C@@H]1[C@H]2C[C@@H]([C@H](Br)[C@@H]2Br)[C@@H]1C(=O)Nc1cccc(Cl)c1	239235648	WKVHFFTUPXLELD-HTXLXMOSSA-N	451.542	3.772	50	50	JHGA	
C[C@H](C(=O)Nc1cccc2ccccc12)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239377490	OAKFRJMXKFBRNA-BZDMCPFGSA-N	520.221	3.945	50	50	JHGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)CNC(=O)c3cccc4ccccc34)c2)cc1	2542424	NJXHTHUANFOLTQ-OCSSWDANSA-N	481.508	3.948	50	50	JHGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(Br)c2)sc2c1CCCC2	25584155	DEKOXQAXBAUEOP-SSDVNMTOSA-N	478.368	3.655	50	50	JHGA	
C[C@@]12C[C@H](Br)[C@@H](Br)C[C@@H]1N2S(=O)(=O)c1ccc(Br)cc1	101137762	XWPWDJLWZFBLCO-QLQLFNHPSA-N	488.039	3.902	50	50	JHGA	
Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NNC(=O)c5nn(C)c(=O)c6ccccc56)(C4)C2)C3)cc1	115077111	NRNZGOOAMVBPOB-YEQUHKRTSA-N	470.573	3.541	50	50	JHGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)cc2)cc1	4347188	DTIQXRNEDWCCRF-STBIYBPSSA-N	489.528	3.583	50	50	JHGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1	994601	VPFKTIDGHRKCCN-HSZRJFAPSA-N	483.488	3.561	50	50	JHGA	
CCOc1cccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1OCC	2709967	UKXJSNQTUAJTMV-JOCHJYFZSA-N	458.518	3.616	50	50	JHGA	
COc1ccc(CCNC(=S)NNC(=O)C2c3ccccc3Oc3ccccc32)cc1OC	2853902	MCVJMODFXXSCGT-UHFFFAOYSA-N	463.559	3.679	50	50	JHGA	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3ccc(Br)cc3)c3ccccc32)cc1	821997	YLDUKFQAXVQLSL-QYQHSDTDSA-N	491.345	3.877	50	50	JHGA	
CN(C)N1C(N)=C(C#N)[C@@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)C2=C1CCCC2=O	12413952	GXRORVVWAJGMPC-AREMUKBSSA-N	473.964	3.618	50	50	JHGA	
O=C(O)COc1cccc(/C=N/NC(=O)CSc2nc3ccccc3n2Cc2ccccc2)c1	5403322	PIDTUBTYMOVDID-VULFUBBASA-N	474.542	3.790	50	50	JHGA	
O=S(=O)(O)c1cc(N=C=S)ccc1/C=C/c1ccc(N=C=S)cc1S(=O)(=O)O	6844860	YSCNMFDFYJUPEF-OWOJBTEDSA-N	454.532	3.819	50	50	JHGA	in-vitro
CC(C)(C)OC(=O)N1C[C@H](C=O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169811444	XDVUYFZTRNEZBH-NFBKMPQASA-N	453.655	3.997	50	50	JHGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)[C@@H](O)c1ccccc1)c1ccccc1	3102709	KCYMAXBQRGFRMG-PGLVWIQMSA-N	453.292	3.852	50	50	JHGA	
CCSc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)Nc4ccccc43)C3=C2CC(C)(C)CC3=O)s1	12412584	XTKJNOLHVFJCNN-HSZRJFAPSA-N	478.603	3.697	50	50	JHGA	
O=C(N[C@@H](C(=O)NN=C/C=C\c1ccccc1)c1nnc(O)c2ccccc12)c1ccccc1	252679380	LOLLBPPCWUFRJZ-ZZZCVKMVSA-N	451.486	3.622	50	50	JHGA	
O=C(N/N=C/c1c(Sc2nc3ccccc3s2)nc2ccccn2c1=O)c1ccccc1O	2304322	NMTVWLABBFZVHX-ZMOGYAJESA-N	473.539	3.925	50	50	JHGA	
Cc1c(Br)cc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Br	12372378	KFEPVFJQVOMODD-IFRROFPPSA-N	486.120	3.696	50	50	JHGA	
CCOC(=O)[C@@H]1C(O)=NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@@H]1c1ccccc1F	729037	MQTQYNXPIGPKEN-SFTDATJTSA-N	467.522	3.843	50	50	JHGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)[C@H](C)Oc3ccc([N+](=O)[O-])cc3)c2)cc1	2542454	WCAYMWGTINJLCI-JZCUADNKSA-N	463.446	3.740	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1	4287022	JFXBDJBYJICWKP-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
CCN(CC)CCCNC(=S)NNC(=O)c1cccc(COc2ccc(Br)cc2)c1	20613906	MTYNMVGKXYHCJC-UHFFFAOYSA-N	493.471	3.869	50	50	JHGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1	43190513	MWMAIOGYZCUJFW-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@@]21C(=O)N(Cc2cccc(F)c2)c2ccccc21	12428104	CHRKGRWAHCKYMA-MUUNZHRXSA-N	478.483	3.597	50	50	JHGA	
N#CC1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)OC2)[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12	12377307	FPICAVYLZBTRCL-NDEPHWFRSA-N	496.473	3.774	50	50	JHGA	
CN(C)N1C(N)=C(C#N)[C@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)C2=C1CC(C)(C)CC2=O	12402265	PRGOSSTYTGHGDZ-NDEPHWFRSA-N	485.563	3.740	50	50	JHGA	
O=C(CN(c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1)N/N=C/c1cccnc1	16667486	XAHVBRDKHWJFBT-ZMOGYAJESA-N	463.346	3.734	50	50	JHGA	
COc1cc(/C=N\NC(=O)c2ccc(Br)cc2)cc(I)c1O	32123373	KDWPGJSCOSKTEK-LSCVHKIXSA-N	475.080	3.532	50	50	JHGA	
C=CCOc1c(I)cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1OC	2838152	YUZBUFXSCZAQIO-KRWDZBQOSA-N	478.286	3.679	50	50	JHGA	
COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2c(C)cc(O)c(C)c2O)cc1OC	22077352	CYCLSAOZOJMGBY-NQVOJEAZSA-N	489.528	3.653	50	50	JHGA	
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1ccc([N+](=O)[O-])s1	2096751	IJBDHSGQRUCIQZ-WSDLNYQXSA-N	465.520	3.541	50	50	JHGA	
COC(=O)c1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)CC(=O)N1	2381748	JYTLMFOAYVHTGS-MRXNPFEDSA-N	455.923	3.837	50	50	JHGA	
Cc1ccc(OCC(=O)N/N=C2\C(=O)N(C)c3c(C)cc(Br)cc32)c(Br)c1	2937559	MWWKWMVSNSNGBS-QJOMJCCJSA-N	495.171	3.704	50	50	JHGA	
O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	4282751	FMODEHNUDDMJQE-JTGRZGOYSA-N	461.905	3.839	50	50	JHGA	
COc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520293	KDOUYQAWPWXUJL-AFUMVMLFSA-N	495.333	3.799	50	50	JHGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	4282450	FECLXQZNRWTFFC-UVHMKAGCSA-N	453.857	3.578	50	50	JHGA	
N#CC1=C(N)N(c2cccnc2Cl)C2=C(C(=O)CCC2)[C@@H]1c1cc(CN2CCOCC2)cs1	12428594	QTQLARYSAHSPOJ-NRFANRHFSA-N	482.009	3.933	50	50	JHGA	
Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C/c1ccc(OCc2ccccc2F)cc1	720891	ROXWASPJNMSECQ-XODNFHPESA-N	485.479	3.537	50	50	JHGA	
O=C(c1ccc(N2CCOCC2)cc1)N1CCC[C@@H](N(Cc2ccccc2)C(=O)CCl)CC1	1772768776	ZKWKNYRAPOSUDO-XMMPIXPASA-N	470.013	3.786	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@H](O)c2ccccc2)cc1	731305	YRWAOWYTNHWYDL-PFRKPPGBSA-N	483.318	3.861	50	50	JHGA	
Cc1ccc(OCC(=O)N/N=C2\C(=O)Nc3c(C)cc(Br)cc32)c(Br)c1	1234176	IJDOQCHMMRQUKE-UHFFFAOYSA-N	481.144	3.680	50	50	JHGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1	4303375	PCRKRRXDRBXUDM-JVWAILMASA-N	453.502	3.945	50	50	JHGA	
O=C(O)[C@@H](Br)[C@H](Br)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	2166060	OCEDCVMKMJHRIP-YUMQZZPRSA-N	453.436	3.909	50	50	JHGA	
Cc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	2544455	XYTLMNQFPPXGJE-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
COc1ccc(OC)c([C@@H]2C(C#N)=C(N)Oc3c2c(-c2cc(C)nn2C)nn3-c2ccccc2)c1	2791545	JFGKGVOJDCIUGC-JOCHJYFZSA-N	468.517	3.817	50	50	JHGA	
COc1cc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	1440829	FYOQTZJLCLWJAD-BXKMTCNYSA-N	474.561	3.683	50	50	JHGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3cc(C)n(CCc4ccccc4)c(=O)c32)cc(OC)c1OC	1472163	ACSPXRPTFRFKGC-QHCPKHFHSA-N	473.529	3.643	50	50	JHGA	
COc1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1OC	4231767	QOMRDBKHWIKULS-BUVRLJJBSA-N	453.520	3.577	50	50	JHGA	
COC(=O)c1c(NC(=S)NNC(=O)CSCc2ccccc2)sc2c1CC[C@@H](C)C2	20562863	BPVJATIEBXZOEJ-CYBMUJFWSA-N	463.650	3.911	50	50	JHGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(Br)c2)sc2c1CC[C@H](C)C2	2520289	YKPDWNRBZCFJNU-LITAXMHPSA-N	492.395	3.901	50	50	JHGA	
O=C(CCl)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl	4583752	PHLSYMDKZVBWHU-VIFPVBQESA-N	454.550	3.586	50	50	JHGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3c2c(C)nn3-c2ccccc2)cc1Cn1cc([N+](=O)[O-])cn1	2729565	VPFKTIDGHRKCCN-QHCPKHFHSA-N	483.488	3.561	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)COc2ccc3c(c2)OCO3)ccc1OC(=O)c1ccc(OC)cc1	20175855	ATMSPNNBMSIRES-MZJWZYIUSA-N	492.484	3.571	50	50	JHGA	
CC1=C(C#N)C(=O)N([C@@H]2CCS(=O)(=O)C2)C(=O)C1=CNc1cc(Cl)ccc1Oc1ccccc1	2082931220	SDKCIMBBLBHMQW-QGZVFWFLSA-N	497.960	3.824	50	50	JHGA	
C=CCN1C(=O)[C@@]2(C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c2ccccc21	12363542	CWFFAOVURAPBFG-XMMPIXPASA-N	478.430	3.501	50	50	JHGA	biogenic
COc1ccc(N2C(N)=C(C#N)[C@H](c3cc(Cn4cncn4)cs3)C3=C2CCCC3=O)cc1	12420847	LFHUQHHALPNBAX-JOCHJYFZSA-N	458.547	3.701	50	50	JHGA	
Cc1cc(Br)cc2c1N(C)C(=O)/C2=N\NC(=O)COc1ccc(Cl)cc1Cl	15018537	VQSNCZOIXPWBES-KQWNVCNZSA-N	471.138	3.940	50	50	JHGA	
CCCC(=O)C/C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=N\NC(=O)C[N+](C)(C)C	102300179	IPWWKPABCDMUTK-GNVQSUKOSA-O	479.645	3.933	50	50	JHGA	
O=C(N/N=C/c1c(Br)cc(Br)c(O)c1Br)c1ccncc1	1203268	FVCPCZJFJUIFEJ-NGYBGAFCSA-N	477.938	3.839	50	50	JHGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2Br)sc2c1CC[C@H](C)C2	2520263	LTOMMFYFZCILQL-LITAXMHPSA-N	492.395	3.901	50	50	JHGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3cccc(Br)c3)ccc2[C@@H]1c1ccncc1	1857800945	UIXNIJXVXNLDGR-FQEVSTJZSA-N	484.331	3.830	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)c2nn(C)cc2Br)ccc1OCc1ccccc1	673243	CXUFZARXOLYECH-FSJBWODESA-N	457.328	3.924	50	50	JHGA	
O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520311	KAJMCILULVOVEF-UVHMKAGCSA-N	488.887	3.788	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)/C=C/c1ccccc1	2521656	QQEKRWRTLKRMTO-JBMKBHBDSA-N	471.513	3.503	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)cc2)ccc1OC(=O)/C=C/c1ccccc1	2521144	OQXJNNBSHPLBDY-IJWIPCEKSA-N	491.931	3.848	50	50	JHGA	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@H](Cl)C[C@]21C	256990042	YNNURTVKPVJVEI-MCHRFJOXSA-N	455.378	3.736	50	50	JHGA	in-vitro
CCOc1cc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1	2530511	GYYZMKSYJFKODC-MFKUBSTISA-N	463.446	3.742	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(F)cc3)cc2)cc1	4355243	NXJLYDBPZRKZBM-MUFRIFMGSA-N	477.492	3.714	50	50	JHGA	
N#CC1=C(N)N(c2cccnc2Cl)C2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cncn2)cs1	12428596	GSCCDGMCSHHPAG-IBGZPJMESA-N	463.954	3.741	50	50	JHGA	
O=C(O)[C@H](Br)[C@H](Br)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	2166063	OCEDCVMKMJHRIP-JGVFFNPUSA-N	453.436	3.909	50	50	JHGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)OCC(=O)c1ccc(-c2ccccc2)cc1	239402825	RFCFLQNYEYCTNL-YIMZLLHESA-N	575.253	3.857	50	50	JHGA	
O=C(Oc1ccc(/C=N/NC(=O)[C@H](O)c2ccccc2)cc1)c1ccccc1Br	731342	QUWDLVAGTYIUTI-LSCMLXDISA-N	453.292	3.852	50	50	JHGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc1	2543830	PQAJZEBZHMXUNZ-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc2[C@@H]1c1ccncc1	1857798488	JCOOPABKJLROKK-FQEVSTJZSA-N	484.331	3.830	50	50	JHGA	
CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccc([N+](=O)[O-])c2)c2ccc(C)cc2)cc1	2907387	SOYFJZQXAFVLTJ-PCLIKHOPSA-N	496.545	3.648	50	50	JHGA	
COc1cc(/C=N/NC(N)=O)c(Br)cc1OCC(=O)Nc1cccc2ccccc12	999930	XXRSWCVPDHAEIR-BHGWPJFGSA-N	471.311	3.631	50	50	JHGA	
COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239284706	BXRRFGLHOMHOQQ-BMXPDEKXSA-N	585.289	3.614	50	50	JHGA	
O=C(N/N=C/c1ccccc1OS(=O)(=O)c1ccccc1)c1ccc(Br)cc1	253470673	YSDWHGDWKNUUFJ-HYARGMPZSA-N	459.321	3.981	50	50	JHGA	
O=C(COCC(=O)N/N=C/c1ccc(Cl)cc1Cl)N/N=C\c1ccc(Cl)cc1Cl	34863715	ZCMXPNAIJSLEOO-GNIJEABVSA-N	476.147	3.917	50	50	JHGA	
COC(=O)c1ccccc1NC(=O)CSC1=C(C#N)[C@H](c2ccc(Cl)cc2)CC(=O)N1	9436529	JYTLMFOAYVHTGS-INIZCTEOSA-N	455.923	3.837	50	50	JHGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	2521917	SQSSICXRYBFHDP-LPYMAVHISA-N	458.883	3.813	50	50	JHGA	
O=C(N/N=C\c1cc(Br)c(Br)o1)c1cncc(Br)c1	15987775	KPXXNJGYBHMAKO-BNCCVWRVSA-N	451.900	3.726	50	50	JHGA	
Cc1cccc(OCC(=O)N/N=C/c2cc(Br)cc(I)c2O)c1	1055655	ADZTUFYXBHSROF-UFWORHAWSA-N	489.107	3.597	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1	2532026	YPNDXITWMJKHRY-MZJWZYIUSA-N	451.910	3.808	50	50	JHGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc1	2543148	PMUPXCRQPFTMBX-CVKSISIWSA-N	464.474	3.704	50	50	JHGA	
COc1ccc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc1Cn1nc(C)c(Br)c1C	2215334	LYLLBPVNKVTKGU-FOKLQQMPSA-N	486.326	3.991	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)cc1	2520186	ITCHDJOKIIWXAH-VULFUBBASA-N	465.893	3.965	50	50	JHGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	2573075	RGVILONMKUTGMQ-ZMOGYAJESA-N	453.838	3.997	50	50	JHGA	
C=CCOc1ccccc1/C=N/NC(=O)CCCCC(=O)N/N=C/c1ccccc1OCC=C	4527837	RAJOBEUPMFQEIX-MKYUKRCKSA-N	462.550	3.977	50	50	JHGA	
COC(=O)c1c(NC(=S)NNC(=O)CSCc2ccc(C)cc2)sc2c1CCCC2	20367406	TXDXNOLPFKXGGY-UHFFFAOYSA-N	463.650	3.973	50	50	JHGA	
O=C(NN1C[C@H](C(=O)O[C@@H](CCCl)C(=O)c2ccc(Cl)cc2)CC1=O)c1ccc(Cl)cc1	1848442296	CLXIKRCNDXEGAU-QAPCUYQASA-N	497.762	3.910	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(C)c3)cc2OC)cc1	4283122	TXLMQGDTNDTMQB-JVWAILMASA-N	475.501	3.710	50	50	JHGA	
COc1cc(Br)cc(/C=N\NC(=O)[C@H]2COc3cc4ccccc4cc3O2)c1O	16677534	GUKGINCHXKLFPB-LMYHHNOQSA-N	457.280	3.607	50	50	JHGA	
O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)O[C@H](CCCl)C(=O)c1ccc(F)cc1	239159616	MLTAOUIQYIXOOB-RKVDMVPWSA-N	497.950	3.974	50	50	JHGA	
CCn1nc(C(=O)NNC(=O)NC[C@@H]2CC3c4ccccc4C2c2ccccc23)c2ccccc2c1=O	915915049	LGXPBGLGVFXDSC-HHDZUXODSA-N	493.567	3.658	50	50	JHGA	
CCOc1ccc(-c2n[nH]c3c2[C@H](c2cc(OC)c(OC)c(OC)c2)C(C#N)=C(N)O3)cc1OC	2503670	FOPDEGNUXHVVAM-HXUWFJFHSA-N	478.505	3.728	50	50	JHGA	
COc1cccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c1O	2521872	FBYXFDJLTOIRIG-YDZHTSKRSA-N	459.911	3.619	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3Cl)cc2)cc1OC	2531330	HDFTXFFCPSPXGL-VULFUBBASA-N	481.892	3.665	50	50	JHGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Cl)ccc2O)cc1	2520377	VOUWPGZCHXQUMK-VULFUBBASA-N	480.908	3.785	50	50	JHGA	
CC(C)C[C@H](C(=O)Oc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239254667	YQDIBLKFUMCQRF-NYLIRDPKSA-N	513.226	3.785	50	50	JHGA	
COc1ccc(/C=N/NC(=O)CCn2cc([N+](=O)[O-])cn2)cc1COc1ccc(Cl)cc1	655591	CXRMYRBVVZVVOV-FOKLQQMPSA-N	457.874	3.573	50	50	JHGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)[C@H](O)c1ccccc1)c1ccccc1	3102710	KCYMAXBQRGFRMG-LSCMLXDISA-N	453.292	3.852	50	50	JHGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1	4347262	GEJXLVMJGZWQCX-UVHMKAGCSA-N	498.308	3.688	50	50	JHGA	
Cc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)o1	4261068	KOZJRMSFWDEWCE-FSJBWODESA-N	469.295	3.692	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3C(=O)O)n2-c2ccccc2)cc1	863881	HKZRNZATARNHIV-CVKSISIWSA-N	487.541	3.884	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])cc2)cc1	2543253	AHQHOVHOOJWWJS-MFKUBSTISA-N	463.446	3.742	50	50	JHGA	
O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccccc2)cc1	4231897	QKDHIRUSDRBVOM-LPYMAVHISA-N	458.883	3.813	50	50	JHGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2)cc1	4259394	SVLLTABLLQIQGY-AFUMVMLFSA-N	495.333	3.799	50	50	JHGA	
COC[C@@H](CCl)O[C@H](OC(=O)Cn1c(=O)sc2ccccc21)C(Cl)(Cl)Cl	25558508	BKBYAEZQXKUSAZ-NOZJJQNGSA-N	463.166	3.573	50	50	JHGA	
COc1cc(C(=O)Oc2cccc(/C=N\NC(=O)CNc3ccc(C)cc3)c2)cc(OC)c1OC	32593019	UJILZPLKPFCSFH-MBTHVWNTSA-N	477.517	3.802	50	50	JHGA	
O=C(NC[C@@H]1CC2c3ccccc3C1c1ccccc12)NNC(=O)c1nn(-c2ccccc2)cc1O	915915326	ZIXASEUZWDFOFC-VYFUWZELSA-N	479.540	3.819	50	50	JHGA	
COc1ccc(C(=O)NNC(=O)COc2ccc(-c3ccccc3)cc2)cc1Br	2852574	IYFLSYJBJKJLEI-UHFFFAOYSA-N	455.308	3.965	50	50	JHGA	
CCC[C@@H]1C[C@H]([C@H](C)C[C@H](C)[C@]2(O)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[C@@H]2C)OO1	2332926172	CVUDSPNWAWFFKI-CMNPBREHSA-N	456.583	3.697	50	50	JHGA	
COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)[C@H]1c1ccc(OC)cc1	1142347	JMWRDGCYCIKBTN-RTWAWAEBSA-N	499.976	3.767	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2cc(-c3ccc4ccccc4c3)n[nH]2)cc(OC)c1OC(C)=O	5403088	GMFAGLDTNZLBHI-VULFUBBASA-N	458.474	3.936	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C)ccc1OC(=O)c1ccc(Cl)cc1	43761014	AINLGZQFNVOWBT-VULFUBBASA-N	465.893	3.965	50	50	JHGA	
COc1cc2c3c(c1)[C@]1(C(=O)N3C(C)(C)C[C@H]2C)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	1114698	SAGQCJVOENWHFC-QWVSSGJLSA-N	469.497	3.806	50	50	JHGA	
C[C@]1(C(=O)N/N=C/c2cccn2-c2cccc([N+](=O)[O-])c2)CC1(Br)Br	2090124	KYMTXBCLZOOIOY-VTNJTDAWSA-N	470.121	3.732	50	50	JHGA	
COc1cccc(NC(=O)CCCCCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	239235923	WZKPFMYPDXLIIE-GFBDQPOWSA-N	542.268	3.972	50	50	JHGA	
O=C(c1ccc(N2CCOCC2)cc1)N1CCC[C@H](N(Cc2ccccc2)C(=O)CCl)CC1	1772768775	ZKWKNYRAPOSUDO-DEOSSOPVSA-N	470.013	3.786	50	50	JHGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Br)cn1)C(N)=C(C#N)[C@]21C(=O)Nc2ccccc21	1423072	FRHKQPAWKMOAPC-DEOSSOPVSA-N	490.361	3.891	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2ccc(O)cc2O)ccc1OC(=O)c1cccc(Br)c1	2543336	DMUUXIXPRKFCAJ-WYMPLXKRSA-N	485.290	3.852	50	50	JHGA	
CN1CCC(=NNC(=O)c2ccc(CN(c3ccccc3)S(=O)(=O)c3ccccc3)cc2)CC1	55439923	FNAAKIDVCVIGCT-UHFFFAOYSA-N	476.602	3.894	50	50	JHGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cccc(N2CCCC2=O)c1	822281	ZKTMNHHMFOBHAJ-UFFVCSGVSA-N	481.144	3.808	50	50	JHGA	
O=C(N/N=C/c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1cncc(Br)c1	1234872	LMIMLMMOZBGBJH-PGGKNCGUSA-N	468.263	3.556	50	50	JHGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc(S(=O)(=O)c2ccccc2)cc1	239275105	BEYMJLXHASEMOR-VWQYPGANSA-N	539.245	3.802	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(OC)c(OC)c3)cc2OC)cc1	2530417	VCGSSHHRAKQSIK-CVKSISIWSA-N	464.474	3.704	50	50	JHGA	
C[C@H](C(=O)N/N=C1\C(=O)Nc2cc(Br)ccc21)n1nc(C(F)(F)F)cc1C1CC1	2782237	KILMHCGASFNTBZ-MRVPVSSYSA-N	470.249	3.575	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](O)c3ccccc3)cc2OCC)cc1	4303010	JMTNRQBDYVFGHH-VNSNFZHPSA-N	462.502	3.887	50	50	JHGA	
CC(C)(Br)C(=O)OCCSSCCOC(=O)C(C)(C)Br	71772173	PXBWWYBXPGZCHC-UHFFFAOYSA-N	452.230	3.801	50	50	JHGA	
CCOC(=O)COc1ccc(Br)cc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	2799116	JQTKNNVOLAAFBX-IBGZPJMESA-N	475.339	3.842	50	50	JHGA	
O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1ccc(N2CCCC2)c([N+](=O)[O-])c1	8683294	VCBBNVCMFCWCBV-JVWAILMASA-N	469.501	3.813	50	50	JHGA	
COC(=O)[C@H]1C(O)=NC(SCC(=O)Nc2nccs2)=C(C#N)[C@H]1c1ccc(Cl)cc1	8994129	YPPMUCIDLSBERH-HUUCEWRRSA-N	462.940	3.746	50	50	JHGA	
COc1ccc(N2C(N)=C(C#N)[C@H](c3cc(CN4CCOCC4)cs3)C3=C2CCCC3=O)cc1	19874244	BOYFRFKACMMVRU-XMMPIXPASA-N	476.602	3.894	50	50	JHGA	
CCOC(=O)O[C@@]1(C(=O)OCCl)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	253529910	DMKSVUSAATWOCU-GPQJWTESSA-N	466.958	3.917	50	50	JHGA	in-vitro
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2C(=O)C[C@]2(C)[C@@H]3C[C@H](Br)[C@@]2(O)C(C)=O)C1	257347297	DHFXZXVWFURDJS-BPQXALRDSA-N	469.416	3.833	50	50	JHGA	
CN(C)c1ccc(/C=C(\C#N)C(=O)NCC[C@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc1	1875368979	KXMNUMJJKFWKJU-XAJRUKRBSA-N	478.560	3.768	50	50	JHGA	
O=C(NNC(=O)c1cccc(C(=O)NNC(=O)c2ccccc2)c1-c1ccccc1)c1ccccc1	1435708	DIVIDMBVEYTIBP-UHFFFAOYSA-N	478.508	3.503	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C)ccc1OC(=O)c1ccccc1Cl	2531315	UKARYRBQNJXFGQ-VULFUBBASA-N	465.893	3.965	50	50	JHGA	
COC[C@H](CCl)O[C@@H](OC(=O)Cn1c(=O)sc2ccccc21)C(Cl)(Cl)Cl	25558506	BKBYAEZQXKUSAZ-ZANVPECISA-N	463.166	3.573	50	50	JHGA	
O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1ccccc1	239402939	RIBGKFHYHUNELX-CRCHGLNGSA-N	512.242	3.963	50	50	JHGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)cc1	4302689	AKKREFWPLWJWCN-MUFRIFMGSA-N	477.492	3.714	50	50	JHGA	
CCc1cccc2c1NC(=O)/C2=N\NC(=O)/C(=C/c1cc(OC)ccc1OC)NC(=O)c1ccccc1	15015508	SPFAZLSWOOMPPG-JWGURIENSA-N	498.539	3.510	50	50	JHGA	
CC(C)(C)OC(=O)N1C[C@@H](C=O)[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169811442	XDVUYFZTRNEZBH-NZQKXSOJSA-N	453.655	3.997	50	50	JHGA	
COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc32)cc1	1775976105	JLTBZBJAXDZXIS-HSZRJFAPSA-N	476.510	3.768	50	50	JHGA	
COC(=O)c1cc(C)sc1NC(=S)NNC(=O)[C@H](C)Oc1cc(C)c(Cl)c(C)c1	1120069	FRKOQHGYPGQHKU-LBPRGKRZSA-N	455.989	3.898	50	50	JHGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@H]2c1ccc(Cl)cc1	2229122	ZBRKFELTANBJQS-OAQYLSRUSA-N	482.993	3.928	50	50	JHGA	
O=C(Cc1ccccc1)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@H](O)c1cccc([N+](=O)[O-])c1	5316485	NUUUGBVPCZYGLD-WEHFJGPMSA-N	491.891	3.694	50	50	JHGA	
Cc1nc2ccccn2c1C(=O)NNC(=O)NC[C@@H]1CC2c3ccccc3C1c1ccccc12	915914952	HQTFPHYEBHGPKQ-QBHLMBNYSA-N	451.530	3.884	50	50	JHGA	
Cc1nnc(SCC(=O)N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)n1-c1ccccc1	2096696	NATGLMVTMRCWIZ-YDZHTSKRSA-N	462.491	3.986	50	50	JHGA	
C[C@H](C(=O)Nc1cccc2ccccc12)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239377491	OAKFRJMXKFBRNA-DKQDEDKOSA-N	520.221	3.945	50	50	JHGA	
O=C(NNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)[C@@H]1COc2ccccc2O1	751047696	SMCTXWQXRSEYJE-SZBRSHHCSA-N	499.567	3.601	50	50	JHGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)cc1	12420516	LTFDVVNEUJTYNA-XMMPIXPASA-N	480.528	3.573	50	50	JHGA	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@H]2OCc2ccccc2Br)[C@@]2(CO2)[C@H]1O3	257355723	CFZDNWRQJZGLIU-PZEUIGQTSA-N	485.447	3.974	50	50	JHGA	
Cc1ccc(CSc2nnc(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)s2)cc1	1762799	DLINWODEDCCBKT-LSHDLFTRSA-N	488.616	3.845	50	50	JHGA	
COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@]21C(=O)N(Cc2ccc(F)cc2)c2ccccc21	12372294	DWUJQAGVHVEXBD-VWLOTQADSA-N	475.501	3.901	50	50	JHGA	
O=C(NNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1ccco1	108569282	MUBSOFNSGZXCRQ-UHFFFAOYSA-N	472.157	3.779	50	50	JHGA	
COc1ccc(/C=N/NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)c2ccccc2)cc1	2907050	KIMWIFKECPXGRM-PCLIKHOPSA-N	451.548	3.658	50	50	JHGA	
COc1cccc(NC(=O)CCCCCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	239235925	WZKPFMYPDXLIIE-XVMGYKCHSA-N	542.268	3.972	50	50	JHGA	
COC(=O)c1c(NC(=S)NNC(=O)[C@@H](C)Oc2ccc(F)cc2Cl)sc2c1CCC2	20312157	VIVJOQOUELOLMW-SECBINFHSA-N	471.963	3.601	50	50	JHGA	
COC(=O)c1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cccc(F)c4)ccc32)cc1	1857799504	GYIHNZMFHDIPBZ-QFIPXVFZSA-N	480.473	3.598	50	50	JHGA	
Cc1cc(Br)cc2c1N(C)C(=O)/C2=N\NC(=O)c1ccccc1Br	14921749	PPWOFQUSQFVUES-ZHZULCJRSA-N	451.118	3.631	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1	2532846	JBARVISLMQGYOG-MZJWZYIUSA-N	496.361	3.917	50	50	JHGA	
COc1cccc([C@@H]2C(C#N)=C(N)Oc3c2c(-c2cc(C)nn2C)nn3-c2ccccc2)c1OC	2791845	OAGBUJSWEYVKRB-OAQYLSRUSA-N	468.517	3.817	50	50	JHGA	
O=C(CNC(=O)C(c1ccccc1)c1ccccc1)N/N=C/c1cc(Br)ccc1O	2869741	IIURNXNYXIPFLN-VULFUBBASA-N	466.335	3.553	50	50	JHGA	
CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3ccccc3C)c3ccccc23)C1	13321178	WABYCOZYDHJFNL-YYHBXHNPSA-N	466.607	3.510	50	50	JHGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	2584842	HNNYLYIXXWKGIP-ZMOGYAJESA-N	453.838	3.997	50	50	JHGA	
O=C1Nc2ccc(Br)cc2/C1=N\NC(=O)c1ccccc1NC(=O)c1ccccc1	15658695	FQMVXNUNEWNDEG-UHFFFAOYSA-N	463.291	3.788	50	50	JHGA	
COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)[C@@H]1c1ccc(OC)cc1	1142348	JMWRDGCYCIKBTN-LEWJYISDSA-N	499.976	3.767	50	50	JHGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2c(C)nn(-c3ccccc3)c2C)n[nH]1	5353449	HTSUMKVORDNVQN-VULFUBBASA-N	474.521	3.669	50	50	JHGA	
N#CC1=C(N)N(c2cccc(F)c2)C2=C(C(=O)OC2)[C@@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12	12377317	YAWLXNCZSHZASJ-NDEPHWFRSA-N	496.473	3.774	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)c1ccc(OC)cc1	4347214	AYCKNVFSJFYWSE-MUFRIFMGSA-N	489.528	3.502	50	50	JHGA	
COc1cccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1OC	43761050	HJPGPBAPWGMQCK-ZVHZXABRSA-N	473.938	3.922	50	50	JHGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@@H]2c1ccccc1Cl	1077595	MNTMZZJSMRRPAK-NRFANRHFSA-N	482.993	3.928	50	50	JHGA	
N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1F	12376886	OUNPVPQRKHNXPR-HSZRJFAPSA-N	468.492	3.703	50	50	JHGA	
CCc1cccc(CC)c1NC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239046676	FWWDYSTTZBLGKL-XIEFCJDVSA-N	512.242	3.528	50	50	JHGA	
CCOc1ccc(-c2n[nH]c3c2[C@]2(C(=O)Nc4ccc(C)c(Br)c42)C(C#N)=C(N)O3)cc1	4166892	URTDOPKQGOLJPW-QHCPKHFHSA-N	492.333	3.871	50	50	JHGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc(Cl)c1Cl	4329575	SXFJSXCYCOYXEJ-LSHDLFTRSA-N	469.122	3.857	50	50	JHGA	
COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccc(C)cc2C)=C(C#N)[C@H]1c1ccc(C)cc1	220953118	ZQEPAAJEPDCEGR-FGZHOGPDSA-N	463.559	3.722	50	50	JHGA	
CN(C)c1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	4231411	FEKCLXZAKHULLX-BUVRLJJBSA-N	456.955	3.971	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(C)cc3)cc2OC)cc1	4330578	RFOCRVZCAJIEHU-MUFRIFMGSA-N	489.528	3.502	50	50	JHGA	
CCOc1cc(C(=O)NNC(=S)Nc2ccc3c(C)cc(=O)oc3c2)cc(OCC)c1OCC	2853468	VAZPXVISVCHAEQ-UHFFFAOYSA-N	485.562	3.929	50	50	JHGA	
COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)[C@H]1c1ccccc1F	9357264	JKYVHKPNNRFOAZ-WOJBJXKFSA-N	487.940	3.897	50	50	JHGA	
O=S(=O)(c1ccc(Br)cc1)N1[C@H]2C[C@H](Br)[C@@H](Br)C[C@H]21	101137740	WHFUCXONOBAOPD-QLHOMATASA-N	474.012	3.511	50	50	JHGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc32)cc1OC	1775975856	HAAXPOFGFWRHDR-QHCPKHFHSA-N	482.489	3.829	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(OC)cc3)cc2)cc1	4287426	PIDPOUDTQQBNEM-WPWMEQJKSA-N	475.501	3.792	50	50	JHGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)C(=O)Nc1ccccc1	2544093	QJAMVSLWRONPNX-ZVHZXABRSA-N	466.291	3.757	50	50	JHGA	
C/C(=N\NC(N)=O)c1cc(OCCCC(C)(C)C(=O)O)ccc1OCCCC(C)(C)C(=O)O	95918260	IMMYXJGWXNNMMZ-MFKUBSTISA-N	465.547	3.619	50	50	JHGA	
CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]21C	1772491889	VZKVPNVMKJHQHX-YROBUMCNSA-N	488.577	3.689	50	50	JHGA	
CCn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1ccc(OC)cc1	2353223	WTPVBOLYMPGWGB-SSDVNMTOSA-N	490.383	3.684	50	50	JHGA	
O=C(Nc1cccc(Cl)c1)[C@H]1[C@H](C(=O)O)[C@H]2C[C@H]1[C@H](Br)[C@@H]2Br	239235651	WKVHFFTUPXLELD-WXCVZDNMSA-N	451.542	3.772	50	50	JHGA	
CCOC(=O)O[C@@]1(C(=O)OCCl)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	253529909	DMKSVUSAATWOCU-AYUQQRBNSA-N	466.958	3.917	50	50	JHGA	in-vitro
COc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2cccs2)c2cc(C)cc(C)c2)cc1OC	8682422	SZYCISQIUDNQNP-ZVHZXABRSA-N	487.603	3.728	50	50	JHGA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1)c1ccc([N+](=O)[O-])cc1	239121254	JOIIZOWENSYVRT-YBZCJVABSA-N	606.223	3.917	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3O)n2-c2ccccc2)cc1OC	1475077	PVKSYDWGBKFLAQ-CVKSISIWSA-N	489.557	3.900	50	50	JHGA	
C/C(=N\NC(=O)C1CCN(S(=O)(=O)c2c(C)c(C)c(C)c(C)c2C)CC1)c1ccc(O)cc1O	20293877	ICQMNMQPQGUADN-LGUFXXKBSA-N	487.622	3.581	50	50	JHGA	
CCC[C@@H]1C[C@H]([C@H](C)C[C@H](C)[C@]2(O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[C@@H]2C)OO1	2332926175	CVUDSPNWAWFFKI-VOQJTLJISA-N	456.583	3.697	50	50	JHGA	
COc1ccc(OC)c(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C2\C(=O)Nc3c(C)cc(C)cc32)c1	15015528	UNSCDNGYXJSCMH-JCMHNJIXSA-N	498.539	3.564	50	50	JHGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4229126	INYPWQCCHZUHPD-MZJWZYIUSA-N	487.903	3.523	50	50	JHGA	
COc1ccc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2ccc(OC)c(O)c2)cc1O	17058278	RRPHDRBVRDPBGV-XUIWWLCJSA-N	498.580	3.836	50	50	JHGA	
COC(=O)[C@H]1C(O)=NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@@H]1c1ccc(Cl)cc1	1254897	QYHHXZOIIQZJBT-VQTJNVASSA-N	469.950	3.968	50	50	JHGA	
COc1ccc(CCNC(=S)NNC(=O)[C@H](C)Sc2nc3ccccc3s2)cc1OC	2856261	HTQRESRSPUUIBZ-ZDUSSCGKSA-N	476.649	3.532	50	50	JHGA	
COc1cc(-c2nnc(SCC(=O)N/N=C/c3ccco3)n2-c2ccccc2)cc(OC)c1OC	1474798	LSCSQEMNZMCBQS-AFUMVMLFSA-N	493.545	3.796	50	50	JHGA	
C=CCSc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)Nc4ccc(C)cc43)C3=C2CCCC3=O)s1	12462563	DLSYNXCCKARVHO-HSZRJFAPSA-N	476.587	3.536	50	50	JHGA	
Cc1ccc(OCC(=O)N/N=C2\C(=O)N(C)c3c(Br)cc(C)cc32)c(Br)c1	101018239	IBZAMRMXTGKKDV-QJOMJCCJSA-N	495.171	3.704	50	50	JHGA	
CC(C)C[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239339281	LXYRYQRBKJFYKB-NYLIRDPKSA-N	530.232	3.957	50	50	JHGA	
Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)NNC(=O)c5nn(C)c(=O)c6ccccc56)(C4)C2)C3)cc1C	933606395	XUJUZRQHLNDZLL-RVVDVEOTSA-N	484.600	3.850	50	50	JHGA	
CCOc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1	2542768	ZGZRJCBBJIXBIB-RWPZCVJISA-N	479.920	3.838	50	50	JHGA	
CCOCCCNC(=S)NNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@H](c1ccc(C)c(C)c1)N2	2794354	SMMLMUQSGJILLV-SJLPKXTDSA-N	498.575	3.696	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(OC)cc1	4327442	YEHWZHKLRBIDHJ-CVKSISIWSA-N	493.472	3.750	50	50	JHGA	
CCCC1=C(C(=O)OCC)[C@@H](c2cc(Br)c(OC)cc2OC)C(C#N)=C(N)O1	752601	HOIDNOBYPAZFPA-KRWDZBQOSA-N	451.317	3.891	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4354925	MXSCCZKEANCAMC-VULFUBBASA-N	465.893	3.965	50	50	JHGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)cc1	33695788	YSINOCMWCUEVIU-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](Cl)C[C@]21C	256990044	YNNURTVKPVJVEI-ZWFOANJWSA-N	455.378	3.736	50	50	JHGA	in-vitro
O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=O)c1ccccc1Cl	1881443	COAYCCQNKRIDTA-UHFFFAOYSA-N	457.509	3.951	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1	4259313	YIQJWHXTHZFUDZ-CVKSISIWSA-N	464.474	3.704	50	50	JHGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C3/C(=O)Nc4ccccc43)n2-c2ccccc2)cc1	1474948	GQZVRNUOKMYFCU-UHFFFAOYSA-N	468.542	3.807	50	50	JHGA	
C[C@@H](Oc1ccc(Br)cc1Cl)C(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1	12380730	QVSFYMBQBDVHKS-SECBINFHSA-N	473.736	3.796	50	50	JHGA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3ccccc3C)c3ccccc23)C1	13321176	WABYCOZYDHJFNL-YNYZQSIGSA-N	466.607	3.510	50	50	JHGA	
O=C(N/N=C1\C(=O)Nc2ccc(F)cc21)/C(=C/C=C/c1ccccc1)NC(=O)c1ccccc1	15016443	PEKSPRJFYUVARJ-JEUHMODBSA-N	454.461	3.625	50	50	JHGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccccc1Cl	25504649	XLXFPWNTRMUJGM-FOKLQQMPSA-N	450.720	3.547	50	50	JHGA	
O=C(NNC(=O)C1CCN(Cc2ncc(C(F)(F)F)cc2Cl)CC1)c1c(F)cccc1F	263639706	FFDRZECPYOLUQA-UHFFFAOYSA-N	476.833	3.705	50	50	JHGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)sc2c1CCCC2	4210684	YIGUVCSYNSPGMF-JFLMPSFJSA-N	472.526	3.807	50	50	JHGA	
Cc1c(Cl)c([N+](=O)[O-])nn1Cc1ccc(C(=O)N/N=C\c2cccc(Br)c2)o1	32573612	ABCXJIGKWRYVEV-ZBKNUEDVSA-N	466.679	3.921	50	50	JHGA	
C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@H](C)C3)c1O	2520189	HKAJFHNHEYQPAD-XHCMJAMOSA-N	469.563	3.573	50	50	JHGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2Br)sc2c1CCCC2	25584033	PBXRXYMDQWRLNR-SSDVNMTOSA-N	478.368	3.655	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccn3C)n2-c2ccc(C)cc2)cc1	1242102	AMFQSYUOMOULEC-MFKUBSTISA-N	460.563	3.832	50	50	JHGA	
O=C(COCC(=O)N/N=C/c1ccc(Cl)c(Cl)c1)N/N=C\c1ccc(Cl)c(Cl)c1	31717352	ZMAULOBMOIYUOK-GNIJEABVSA-N	476.147	3.917	50	50	JHGA	
CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@@]21C	1772491637	OUZLVNAZQRKHBA-SXNXITIFSA-N	492.540	3.535	50	50	JHGA	
COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239284709	BXRRFGLHOMHOQQ-UQVXDPRJSA-N	585.289	3.614	50	50	JHGA	
COc1c(O)cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Br)cc2)cc1Br	19800312	XFRIGQBTODKSTN-UFFVCSGVSA-N	499.159	3.795	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3Cl)cc2OC)cc1	2518739	ZQRPMZIWIWXNII-VULFUBBASA-N	481.892	3.665	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3OC)cc2OC)cc1	4327435	PYJSZOCDYBRUQT-JVWAILMASA-N	478.501	3.851	50	50	JHGA	
N#C/C(=C\c1c[nH]nc1-c1cccc(Br)c1)C(=O)NCCC(=O)NC1CCCCC1	2325883308	QWSOKOHHQSVZGC-LFIBNONCSA-N	470.371	3.701	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(F)cc3)cc2)cc1OC	2531104	CXBFIJZRFHSODF-VULFUBBASA-N	452.438	3.591	50	50	JHGA	
C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)c1O	4261154	ASDQRTPIDDTDIT-JVWAILMASA-N	456.502	3.770	50	50	JHGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2566795	NYPFCWFKEUTKIV-UVHMKAGCSA-N	498.308	3.688	50	50	JHGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)cc1	2518470	OZDYZAMWQGODBD-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
COc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccc(OCCN2CCOCC2)c(OC)c1	20258737	BMAGZSMICHQLJL-QGOAFFKASA-N	471.941	3.614	50	50	JHGA	
CCOc1ccc(OCc2ccc(C(=O)NNC(=S)NCCCN(CC)CC)cc2)cc1	20613901	HNJKZDVFMADZJP-UHFFFAOYSA-N	458.628	3.505	50	50	JHGA	
O=C(c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1)N1CCCCC1	239119532	ITQBKQYPKGRVKC-ZXLDYLNASA-N	510.226	3.595	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3C)cc2)cc1	4283322	LUBLXXRPQWTQPG-STBIYBPSSA-N	473.529	3.883	50	50	JHGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)cc1	2518726	OSTHYJMGTFPLCF-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
C=CCOc1ccc(Br)c(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)c1	4210443	WIOBWEWBIRBYDK-WSDLNYQXSA-N	486.351	3.621	50	50	JHGA	
Cc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)cc3O)n2-c2ccccc2)cc1	730047	QADOCBDTRCNBTK-AFUMVMLFSA-N	459.531	3.896	50	50	JHGA	
COc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@@H](c1ccccc1)C[C@H]2C(F)F	2794081	YRUHPTBCFSHZCU-SJORKVTESA-N	472.521	3.886	50	50	JHGA	
O=C(C=C1CCN(c2ccc([N+](=O)[O-])cc2)CC1)NNC(=O)Nc1cccc(C(F)(F)F)c1	8733517	CZMAYVNXNKBQKX-UHFFFAOYSA-N	463.416	3.993	50	50	JHGA	in-vitro
COc1ccc(N2C(N)=C(C#N)[C@@H](c3cc(CN4CCOCC4)cs3)C3=C2CCCC3=O)cc1	19874242	BOYFRFKACMMVRU-DEOSSOPVSA-N	476.602	3.894	50	50	JHGA	
C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1ccc(NC(=O)c2ccoc2C)cc1	1002338	IHHVYBNVWIERER-FOKLQQMPSA-N	458.316	3.799	50	50	JHGA	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@@H]2OCc2ccccc2Br)[C@]2(CO2)[C@H]1O3	257355721	CFZDNWRQJZGLIU-HIUPOVJDSA-N	485.447	3.974	50	50	JHGA	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1	2530530	CHVBYQLVMYOOPJ-AFUMVMLFSA-N	471.966	3.656	50	50	JHGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)cc1	2543835	XQDWLQLDQAMKHO-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(OC)cc1	2543886	UQYDVKZVQRJMBT-JFLMPSFJSA-N	479.464	3.541	50	50	JHGA	
COc1ccc(N2C(N)=C(C#N)[C@@H](c3cccc(OC(C)C)c3)C3=C2CCS3(=O)=O)cc1	12401655	RUPBAIZNBBEBSD-JOCHJYFZSA-N	451.548	3.810	50	50	JHGA	
CCc1c(C)sc(NC(=S)NNC(=O)CSCc2ccc(F)cc2)c1C(=O)OC	20191499	XCSCVDLHIVDSST-UHFFFAOYSA-N	455.602	3.796	50	50	JHGA	
COc1ccc(N2C(N)=C(C#N)[C@@H](c3cc(Cn4cncn4)cs3)C3=C2CCCC3=O)cc1	12420845	LFHUQHHALPNBAX-QFIPXVFZSA-N	458.547	3.701	50	50	JHGA	
O=C(CCl)N[C@@H]1CCCO[C@@H]1C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1	1875386711	XEZZTSWOSONGSE-DYESRHJHSA-N	466.365	3.750	50	50	JHGA	
O=C(N/N=C/c1ccccc1Br)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4230109	GFWVILAPGNWXPW-ZVHZXABRSA-N	471.355	3.600	50	50	JHGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3ccncc3)nnc2-c2ccccc2)cc1	1251677	JTFGXHNKZCSTLB-WGOQTCKBSA-N	458.547	3.970	50	50	JHGA	
COc1cc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(C)cc1	2506339	UENHUBXAWXXLDC-AFUMVMLFSA-N	463.446	3.660	50	50	JHGA	
CC(C)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239412559	SVUJUPXKXPYYLF-KPLDXPABSA-N	499.199	3.782	50	50	JHGA	
COc1ccc(CCn2c(C)cc3c(c2=O)[C@H](c2ccccc2OC)C(C#N)=C(N)O3)cc1OC	1472180	FNKRVDRGIVTKEU-XMMPIXPASA-N	473.529	3.643	50	50	JHGA	
Cn1cc([C@@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CC(C)(C)C3)cn1	8456202	ZCSLCIUSHMPUDC-LJQANCHMSA-N	452.902	3.923	50	50	JHGA	
CCOC(=O)CN1C(=O)/C(=N\NC(=O)CCCOc2ccc(Cl)cc2Cl)c2ccccc21	2542385	PVWOMZTVSKTLCD-QLYXXIJNSA-N	478.332	3.583	50	50	JHGA	
CCOC(=O)O[C@@]1(C(=O)OCCl)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	245204574	DMKSVUSAATWOCU-AUTASINASA-N	466.958	3.917	50	50	JHGA	in-vitro
O=C(N[C@H](C(=O)NN=C/C=C/c1ccccc1)c1nnc(O)c2ccccc12)c1ccccc1	252679378	LOLLBPPCWUFRJZ-KQWYEPMMSA-N	451.486	3.622	50	50	JHGA	
COc1ccc(N2C(N)=C(C#N)[C@H](c3cccc(OC(C)C)c3)C3=C2CCS3(=O)=O)cc1	12401656	RUPBAIZNBBEBSD-QFIPXVFZSA-N	451.548	3.810	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)ccc1O	2581514	XQMODFLANNRWMA-YDZHTSKRSA-N	459.911	3.619	50	50	JHGA	
C=CCOc1cccc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)c1	4259907	MLUXTZOQLNEFEI-PVLQNKMRSA-N	469.563	3.703	50	50	JHGA	
CC(C)C[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239339282	LXYRYQRBKJFYKB-RJCFJXPSSA-N	530.232	3.957	50	50	JHGA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@@H]3[C@H](Br)[C@H](Br)[C@@H]13)C2	254354240	QLKUDAZHTILURQ-CHVRWAFSSA-N	499.247	3.637	50	50	JHGA	
Cc1cc(Br)cc2c1NC(=O)/C2=N/NC(=O)COc1ccc(Cl)cc1Cl	15018496	TUWAERMAABZVEV-UHFFFAOYSA-N	457.111	3.916	50	50	JHGA	
CC[C@@H](C)c1ccc(OCC(=O)NNC(=O)c2ccc(OC)c(I)c2)cc1	2867188	FOECNTXHXQUQSB-CYBMUJFWSA-N	482.318	3.653	50	50	JHGA	
CCn1c(SCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccc(OC)cc1	2193856	QNNHKISDOCXYBF-SSDVNMTOSA-N	474.930	3.778	50	50	JHGA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N/NC(=O)c1cc(-c2ccccc2)n[nH]1	16677551	OGJCAWHZIHLAJH-UHFFFAOYSA-N	489.127	3.688	50	50	JHGA	
COc1ccc(Cl)cc1NC(=S)NNC(=O)C12C[C@@H]3C[C@H](C1)CC(n1cnc(Cl)n1)(C3)C2	20258819	JSYGGTNYFMLUSF-GWEVUABKSA-N	495.436	3.907	50	50	JHGA	
O=C(N/N=C\c1ccc(COc2ccccc2Cl)o1)C12C[C@@H]3C[C@H](C1)CC(n1ncnn1)(C3)C2	13959314	CMWOVPUUHFPZNF-PJQCDBHMSA-N	480.956	3.944	50	50	JHGA	
COc1ccc(/C=N/NC(=O)Cc2ccc(Br)cc2)cc1CN1CCSCC1	20258557	OVIAQHSGQMUTKK-OEAKJJBVSA-N	462.413	3.699	50	50	JHGA	
Cc1nn(CCC(=O)NNC(=S)Nc2cc(Cl)ccc2Cl)c(C)c1Br	2794660	KNUHRJJMNJZZQF-UHFFFAOYSA-N	465.204	3.977	50	50	JHGA	
CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=C(C#N)C#N)c1cc(S(=O)(=O)NC(C)(C)C)ccc1-2	2578398	TYHSIPGOKKVTFE-UHFFFAOYSA-N	498.630	3.670	50	50	JHGA	
C=CCn1c(CNc2ccc(C)cc2)nnc1S[C@@H](C)C(=O)N/N=C/c1ccc([N+](=O)[O-])s1	2744542	UJCMGGRJXIYKJR-GIEPYWIESA-N	485.595	3.985	50	50	JHGA	
C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1cccc(NC(=O)c2ccoc2C)c1	4000879	IBUKNZVAZQIMMX-FOKLQQMPSA-N	458.316	3.799	50	50	JHGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1cc(Cl)ccc1[N+](=O)[O-]	4229777	QEPSGEPEBPYFME-GZIVZEMBSA-N	451.291	3.996	50	50	JHGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)cc1	4355431	TXLWGQLRLHRHAF-VKRIMQKMSA-N	487.512	3.802	50	50	JHGA	
CCOC(=O)c1c(NC(=O)N/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)sc2c1CCC2	1779716	CIKOSFZNLMWLJE-DNTJNYDQSA-N	497.327	3.945	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(C)c3)cc2)cc1	4229922	WQGWQFDXPSEKLN-STBIYBPSSA-N	473.529	3.883	50	50	JHGA	
COc1cc([C@@H]2C(C#N)=C(N)N(c3ccc(F)cc3[N+](=O)[O-])C3=C2C(=O)CCC3)ccc1O	6289180	POCUBVKJSFBSLT-OAQYLSRUSA-N	450.426	3.753	50	50	JHGA	
N#CC1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cncn2)cs1	12428892	DPGLTDZASALBHL-NRFANRHFSA-N	473.518	3.601	50	50	JHGA	
CCn1nc(C(=O)NNC(=O)NC[C@H]2CC3c4ccccc4C2c2ccccc23)c2ccccc2c1=O	915915050	LGXPBGLGVFXDSC-XSHKEIFESA-N	493.567	3.658	50	50	JHGA	
N#CC1=C(N)N(c2cccc(F)c2)C2=C(C(=O)OC2)[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12	12377315	RCGBGYHGTAKAFS-NDEPHWFRSA-N	496.473	3.774	50	50	JHGA	
COc1cc(Br)cc(/C=N\NC(=O)[C@@H]2COc3cc4ccccc4cc3O2)c1O	16677533	GUKGINCHXKLFPB-FGKSSUIQSA-N	457.280	3.607	50	50	JHGA	
CCCc1n[nH]c2c1[C@@H](c1ccc(OCc3ccc(C(=O)OC)o3)c(OC)c1)C(C#N)=C(N)O2	1131393	HAGHQLPHFDMRGU-FQEVSTJZSA-N	464.478	3.548	50	50	JHGA	
CCOc1cc(I)cc(/C=N/NC(=O)COc2cccc(C)c2C)c1O	1233302	BOEYCHSXDCHEKP-UFFVCSGVSA-N	468.291	3.541	50	50	JHGA	
CCOc1ccc(/C=N/NC(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)cc1	2907411	QNTWFZVNAYTDHQ-KOEQRZSOSA-N	467.547	3.794	50	50	JHGA	
COc1ccc(C(=O)NNc2nc(C)c(C)s2)cc1S(=O)(=O)NCc1ccc(Cl)cc1	1875351497	YEIHRWIZTGXABR-UHFFFAOYSA-N	480.999	3.657	50	50	JHGA	
COc1ccc(OCC(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)cc1	2543054	PBUOMOLPZZJPDJ-LSVSHLMISA-N	460.486	3.852	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc([N+](=O)[O-])cc3)cc2OC)cc1	4296064	SMBPIVGRSSMLJU-CVKSISIWSA-N	493.472	3.750	50	50	JHGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)C(=O)Nc1ccc(F)cc1	2542976	HFJUKHQGOLYTKF-DHRITJCHSA-N	484.281	3.896	50	50	JHGA	
O=C(COc1ccc(Cl)cc1Br)N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1O	8983788	KRXNPUCGIUTGGZ-KPSZGOFPSA-N	463.071	3.899	50	50	JHGA	
COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239309735	HURKDGJKHYMIHD-ZXNRBLBOSA-N	463.553	3.631	50	50	JHGA	
CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@@]21C	1772491635	OUZLVNAZQRKHBA-BBRKFMRASA-N	492.540	3.535	50	50	JHGA	
O=C(NC[C@H]1CC2c3ccccc3C1c1ccccc12)NNC(=O)c1nn(-c2ccccc2)cc1O	915915325	ZIXASEUZWDFOFC-PAQRCMFQSA-N	479.540	3.819	50	50	JHGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@@]23CCCC[C@]12[C@H](Br)[C@H]3Br	101138245	WCVOZXOSMBWBIV-MBLGUKAXSA-N	493.199	3.554	50	50	JHGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)[C@@H](C)Oc3ccccc3[N+](=O)[O-])c2)cc1	4360131	VUYVWLKFARGQMT-FYHAJLKWSA-N	463.446	3.740	50	50	JHGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3nnc(-c4ccccc4)s3)cc2)c1	2391502	QEWRAMMKTSENME-CVKSISIWSA-N	485.525	3.822	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc4c(c3)OCO4)cc2OC)cc1	2531879	BBMVHXTWWFZIMG-VULFUBBASA-N	462.458	3.806	50	50	JHGA	
O=C(CCCCCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1)N/N=C/c1cccc([N+](=O)[O-])c1	8756467	CIQWUSLWDOZVAJ-MUPYBJATSA-N	482.497	3.834	50	50	JHGA	
O=C(CSc1ccc(Cl)cc1)NNC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1	916092377	GCXMSBROUHKQNR-UHFFFAOYSA-N	482.008	3.756	50	50	JHGA	
CCOc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2coc3ccccc3c2=O)cc1	2520142	PQCFKMSHHGQKFC-RWPZCVJISA-N	498.495	3.533	50	50	JHGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1	4326738	PGIQQAPKJYZWFF-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
C/C(=N\NC(=O)COc1ccc(I)cc1)c1ccc(Br)cc1	12343132	URPZCROTCKWODT-YBFXNURJSA-N	473.108	3.973	50	50	JHGA	
COc1cccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1OC	1297292	UHBAJDOYJOQAEW-CVKSISIWSA-N	474.542	3.645	50	50	JHGA	
Cc1nn(-c2ccccc2)c(O)c1/C=N/NC(=O)/C(=C/c1ccccc1)NC(=O)c1ccccc1	6765692	MINGMRQWVBZVKC-WTIJGKOKSA-N	465.513	3.808	50	50	JHGA	
C[C@@H]1Oc2ccccc2C=C1/C=N/NC(=O)[C@@H](CC1=CN[C@@H]2C=CC=C[C@H]12)NC(=O)OC(C)(C)C	1772492573	NHFYHSLTEXUUAY-XONCOTSRSA-N	476.577	3.834	50	50	JHGA	
CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)c2cc(Br)ccc21	1075155	MWUYANMGZMINMP-QFIPXVFZSA-N	462.307	3.578	50	50	JHGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2ccncc2)nnc1-c1ccc(Br)cc1	2385195	QJCZMIWKYUGTRG-FOKLQQMPSA-N	471.384	3.921	50	50	JHGA	
N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)[C@@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12	12376679	HXEKQQBRGZGZTL-NDEPHWFRSA-N	478.483	3.635	50	50	JHGA	
CN(C)N1C(N)=C(C#N)[C@@]2(C(=O)N(Cc3cccc(F)c3)c3ccccc32)C2=C1CC(C)(C)CC2=O	12402264	PRGOSSTYTGHGDZ-MUUNZHRXSA-N	485.563	3.740	50	50	JHGA	
CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21	15016718	SNKWEEAVKQWJOQ-HHHXNRCGSA-N	492.495	3.981	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(Cl)cc3)cc2)cc1OC	2529638	MXGKZGWDSAQIMA-VULFUBBASA-N	481.892	3.665	50	50	JHGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1	2553145	WCNYPUSZJBKPOU-LSHDLFTRSA-N	469.122	3.857	50	50	JHGA	
Cc1cc(C(C)(C)C)ccc1OCC(=O)N/N=C1\C(=O)N(C)c2ccc(Br)cc21	101017021	HSQCJRSUENXDKY-QQTULTPQSA-N	458.356	3.931	50	50	JHGA	
O=C(Oc1ccc(/C=N/NC(=O)c2ccc(O)cc2O)cc1)c1ccc(Br)cc1	731382	MBLSJXJHNDZGHA-FSJBWODESA-N	455.264	3.843	50	50	JHGA	
CCCC1=C(C(=O)OCC)[C@H](c2cc(Br)c(OC)cc2OC)C(C#N)=C(N)O1	752602	HOIDNOBYPAZFPA-QGZVFWFLSA-N	451.317	3.891	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(OC)cc1	2529700	FTYSJJACIYIXFO-MFKUBSTISA-N	463.446	3.985	50	50	JHGA	
COc1ccc(N([C@@H](C)C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1	2907634	FRWRGOUEGYUBBD-OJWZXOLNSA-N	481.574	3.579	50	50	JHGA	
COC(=O)[C@@H]1C(O)=NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)[C@H]1c1ccc(OC)cc1	9088883	XOCNIVXSDPXVSR-RTWAWAEBSA-N	481.530	3.654	50	50	JHGA	
Cc1ccc2c(c1Br)[C@@]1(C(=O)N2)C(C#N)=C(N)OC2=C1C(=O)C[C@@H](c1ccco1)C2	717436	HWXUFLJBXZLVHS-XFNZEKPQSA-N	466.291	3.665	50	50	JHGA	
C=CCOc1ccc(/C=N/NC(=O)CN(c2ccc(OC)cc2)S(=O)(=O)c2ccccc2)cc1	2899246	NJFQERYSORMDLA-NLRVBDNBSA-N	479.558	3.606	50	50	JHGA	
CCOc1ccc(OCc2cccc(C(=O)NNC(=S)NCCCN(CC)CC)c2)cc1	20613900	ULFYNADKHIUNSN-UHFFFAOYSA-N	458.628	3.505	50	50	JHGA	
CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1	71788019	FWDKXKMKRUDOMG-IBGZPJMESA-N	458.467	3.917	50	50	JHGA	in-vitro
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@]21C(=O)N(Cc2ccc(F)cc2)c2ccccc21	12428103	XTFWXPBORMZZHH-NDEPHWFRSA-N	478.483	3.597	50	50	JHGA	
COc1cc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(OC)c1OC	1440828	FYOQTZJLCLWJAD-XDHUDOTRSA-N	474.561	3.683	50	50	JHGA	
COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(F)c(C)c4)ccc32)cc1	1857799991	TZZMHYMTJQMEJH-HSZRJFAPSA-N	494.500	3.907	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccc([N+](=O)[O-])cc3)cc2)cc1OC	2544399	LBUSECCJUKGOQA-WBILBPDKSA-N	493.472	3.749	50	50	JHGA	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1	239174015	PCPGZAYJTKIZMW-JWKLWIPVSA-N	634.277	3.710	50	50	JHGA	
O=C(NNC(=O)[C@H]1Cc2ccccc2O1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1	726161873	XICDINLSOYRLQE-OAFYVUHTSA-N	483.568	3.764	50	50	JHGA	
CCCc1cc(O)nc(NNC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)n1	1875350240	FZRYXBUGPBAJNG-UHFFFAOYSA-N	496.376	3.999	50	50	JHGA	
CCn1c(SCC(=O)N/N=C/c2cccc(Br)c2)nnc1-c1ccc(OC)cc1	2322100	JILXSYUCIXWVKE-WSDLNYQXSA-N	474.384	3.979	50	50	JHGA	
O=C(O)COc1ccc(/C=N/NC(=O)/C(=C/C=C/c2ccccc2)NC(=O)c2ccccc2)cc1	12725686	XSKMWTAYFDOMOC-OQWQSLAYSA-N	469.497	3.627	50	50	JHGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	2543797	APMQRLNLIAUKCP-UVHMKAGCSA-N	498.308	3.688	50	50	JHGA	
O=C(CCl)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl	4583754	PHLSYMDKZVBWHU-SECBINFHSA-N	454.550	3.586	50	50	JHGA	
O=C(CSc1nnc(-c2ccccc2)n1-c1ccccc1)NNC(=S)NC1CCCCC1	16267190	ZDSLOIZVOZAQQB-UHFFFAOYSA-N	466.636	3.854	50	50	JHGA	
O=C(Nc1cc(C(F)(F)F)ccc1Cl)[C@H](Br)[C@H](Br)C(=O)O	2166059	OCEDCVMKMJHRIP-SFYZADRCSA-N	453.436	3.909	50	50	JHGA	
CCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239222075	UHYUGFZZQCOSEF-KPLDXPABSA-N	499.199	3.926	50	50	JHGA	
Cc1ccsc1[C@H]1C(C#N)=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C1C(=O)CC(C)(C)C2	2385004	DCPHALPZGDDQNH-IBGZPJMESA-N	468.604	3.645	50	50	JHGA	
CSc1nnc2c(n1)O[C@H](c1cc(OC(C)=O)ccc1[N+](=O)[O-])N(C(C)=O)c1ccccc1-2	2977862	SKCTUWRQXOUEPL-HXUWFJFHSA-N	467.463	3.538	50	50	JHGA	
CC(C)(C)c1ccc(OCC(=O)NNC(=S)NC(=O)c2cccs2)c(Br)c1	2866161	AKNRMGADDIKPHX-UHFFFAOYSA-N	470.414	3.523	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)cc(OC)c1OC	5297154	VJWNGQGBWDLGCO-SSDVNMTOSA-N	459.300	3.629	50	50	JHGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239439332	ZTWWGNIGPQYILY-IHYMYYNUSA-N	519.274	3.768	50	50	JHGA	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1)c1ccco1	239212552	SXSDPLAIIOELAV-HZMAYWFUSA-N	509.150	3.781	50	50	JHGA	
COc1cc(/C=N/NC(=O)[C@@H](O)c2ccccc2)ccc1OC(=O)c1cccc(Br)c1	4302445	YQDXSQXZHMYSRG-NFCNUSAFSA-N	483.318	3.861	50	50	JHGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)[C@@H](C)Oc3ccc([N+](=O)[O-])cc3)c2)cc1	4360147	WCAYMWGTINJLCI-FYHAJLKWSA-N	463.446	3.740	50	50	JHGA	
O=C(N/N=C/c1cc(Cl)ccc1O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	2940562	SXNPYFPZJNEUOM-LQECEYKNSA-N	463.877	3.696	50	50	JHGA	
C/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)c1nnn(-c2cccc([N+](=O)[O-])c2)c1C	25782162	MAMZLOSMIHFOBA-JJFYIABZSA-N	463.281	3.710	50	50	JHGA	
O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccc(Br)cc21)c1ccccc1O	13301488	GBWFUUHESIVPFK-GFMRDNFCSA-N	450.292	3.836	50	50	JHGA	
C=CCOc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(C)cc2)c1	4282492	OJKUEENCVLACKV-WPWMEQJKSA-N	456.502	3.901	50	50	JHGA	
Cc1cccc(N2C(N)=C(C#N)[C@@]3(C(=O)N(Cc4ccccc4F)c4ccccc43)C3=C2COC3=O)c1	12462793	USDNAMPVQBGKBV-GDLZYMKVSA-N	492.510	3.944	50	50	JHGA	biogenic
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccccc2C(F)(F)F)sc2c1CCCC2	25584003	JHRHYSGUVZERMD-OPEKNORGSA-N	467.469	3.911	50	50	JHGA	
Cc1ccc(S(=O)(=O)OCCSSCCOS(=O)(=O)c2ccc(C)cc2)cc1	139205924	BBGVCMPJFAYXLJ-UHFFFAOYSA-N	462.636	3.796	50	50	JHGA	
O=C(NNC(=S)Nc1ccc2c(c1)OCO2)c1ccc(COc2ccc3c(c2)CCC3)o1	1118450	ZTKPMXKGHMLFEL-UHFFFAOYSA-N	451.504	3.707	50	50	JHGA	
CCOc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)cc1OC	2233911	GVHBITBPHGFZAI-ZVHZXABRSA-N	469.567	3.623	50	50	JHGA	
COc1cc(/C=N/NC(=O)[C@@H](C)Oc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1	4366198	YZNNOJLNRSUNBQ-FYHAJLKWSA-N	463.446	3.740	50	50	JHGA	
CCN(CC)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	245231452	CYLJMNPOJQPAMH-IKIFYQGPSA-N	470.205	3.815	50	50	JHGA	
COC(=O)[C@@]12C(=O)[C@H]3[C@H]4[C@@H]5CC[C@H](Br)[C@@H]5[C@H]1[C@H]4[C@@H]1[C@@H]2[C@H]2CC[C@H](Br)[C@H]2[C@@H]31	254415831	BOWBYLVCHPOQNM-YKMVDJEJSA-N	484.228	3.676	50	50	JHGA	
COc1cc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)/C=C/c1ccccc1	2521149	GUJPALCPQBBMDP-JQUAZWMLSA-N	475.457	3.751	50	50	JHGA	
N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1cccs1	12376890	KUQCIZJLIBILQI-NRFANRHFSA-N	456.531	3.626	50	50	JHGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)cc1	33959773	TUSRPQIXFBDWKU-VULFUBBASA-N	481.892	3.665	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(Cl)cc3)cc2)cc1	2518541	VDQZOTRCJABLLO-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3Cl)cc2)cc1	2518702	UVBSXVHZCMRENM-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
C/C(=N\NC(=O)c1c(Br)cnn1C)c1ccc(NC(=O)c2cccc(F)c2)cc1	20158598	PABDQYCSSQGXGJ-BRJLIKDPSA-N	458.291	3.728	50	50	JHGA	
O=C(CCl)N[C@@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl	3130833	IIKSYVVGKDWPJF-VIFPVBQESA-N	454.004	3.787	50	50	JHGA	
COc1cccc(NC(=O)/C(C#N)=C/c2ccc(OC)c(COc3ccccc3C(N)=O)c2)c1	20274393	HHZRKWCTFGMFPZ-LDADJPATSA-N	457.486	3.927	50	50	JHGA	
O=C(COc1ccc(Cl)cc1Br)NNC(=O)c1cccc(Br)c1	1211661	DZUVASTVEVIYMI-UHFFFAOYSA-N	462.525	3.705	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(C)c2)ccc1OC(=O)/C=C/c1ccccc1	2521141	SOEVAHJQTOFVRV-CQDURRFESA-N	457.486	3.711	50	50	JHGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC	1440719	SPSNXSCLTNGKJF-GAJHUEQPSA-N	474.561	3.683	50	50	JHGA	
O=C(N[C@@H](C(=O)NN=Cc1cccc(Cl)c1)c1nnc(O)c2ccccc12)c1ccccc1	252680200	XLJWHIKFLCENHR-OAQYLSRUSA-N	459.893	3.610	50	50	JHGA	
CCOCCCNC(=S)NNC(=O)c1cc2n(n1)[C@H](C(F)(F)F)C[C@@H](c1ccc(C)c(C)c1)N2	2794355	SMMLMUQSGJILLV-WMZOPIPTSA-N	498.575	3.696	50	50	JHGA	
O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1	2942533	WAIVZCWUTAAYIZ-LQECEYKNSA-N	492.875	3.898	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(OC)cc3)cc2OC)cc1	4354341	VKSKSQRQPFMIBI-JVWAILMASA-N	478.501	3.851	50	50	JHGA	
CCC(C(=O)N/N=C/c1ccc(N(C)C)cc1Cl)C(=O)N/N=C/c1ccc(N(C)C)cc1Cl	43761298	HNCSUUWDQCXBFY-BMNRKXRESA-N	491.423	3.752	50	50	JHGA	
O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1)c1ccc([N+](=O)[O-])cc1	239121253	JOIIZOWENSYVRT-JXYJOFSCSA-N	606.223	3.917	50	50	JHGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)cc1	16345747	ZURPDHWCLLOJIH-UHFFFAOYSA-N	493.004	3.886	50	50	JHGA	
C[C@H](C(=O)Nc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	238997292	ADEPZDVNYJFUGJ-SEYSKFQBSA-N	549.057	3.554	50	50	JHGA	
COc1cc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)ccc1O	822657	JZQFXNYLBBKUOJ-MFKUBSTISA-N	459.531	3.891	50	50	JHGA	
COc1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1O	19893663	JAUVOEKSDIQTSD-MFKUBSTISA-N	459.531	3.891	50	50	JHGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC)cc1	4261336	QEFDLEAPGVNSFO-ZMOGYAJESA-N	462.344	3.517	50	50	JHGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(-c2ccc(Br)s2)n[nH]1	868124	HNHYADLDAVLYLX-AWQFTUOYSA-N	465.329	3.690	50	50	JHGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	2532124	YAFKHMUXVYEIHA-UVHMKAGCSA-N	453.857	3.578	50	50	JHGA	
CCOc1ccc([C@@H]2C(C#N)=C(N)S[C@H]3C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]32)cc1	229915484	QTMPRUMHCLONRT-CEXWTWQISA-N	484.375	3.930	50	50	JHGA	
O=C(CCn1cnc2ccccc21)N/N=C/c1cc(Br)cc(Br)c1O	12467933	UVCQMULQKGVSQH-ZVBGSRNCSA-N	466.133	3.807	50	50	JHGA	
COc1cc(Br)cc(/C=N/NC(=O)Cn2c3ccccc3c(=O)c3ccccc32)c1O	16676203	WLEPZAUSISWHJH-BRJLIKDPSA-N	480.318	3.782	50	50	JHGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CCC3)cc1Cn1cc([N+](=O)[O-])cn1	8450670	QKVUDFRGTQZTQM-DEOSSOPVSA-N	497.515	3.548	50	50	JHGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	2581518	ZCUXNITYHVOSGZ-LPYMAVHISA-N	458.883	3.813	50	50	JHGA	
O=C(N/N=C/c1cc2c(cc1Cl)OCO2)/C(=C/c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	15018413	FMNOCEBRAPEUDZ-XFTSGTMQSA-N	492.875	3.898	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)ccc1OCc1ccc(Cl)cc1	2543811	BLSACTNTTAMPRX-XODNFHPESA-N	469.900	3.947	50	50	JHGA	
COc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@@H]2C(F)F	2794084	YRUHPTBCFSHZCU-DLBZAZTESA-N	472.521	3.886	50	50	JHGA	
O=C(N/N=C/c1cccc(Br)c1)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4259303	CDXQBNCUCRJGCS-ZVHZXABRSA-N	471.355	3.600	50	50	JHGA	
O=C(NNC(=O)c1cc2c(nc1O)CCC2)c1ccc(CN2C(=O)c3cccc4cccc2c34)cc1	916104895	ABLDVSDGQDSNFZ-UHFFFAOYSA-N	478.508	3.664	50	50	JHGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)c(Cl)cc1OCC(=O)OC	1148547	UFKXTKIWKRIBLF-HXUWFJFHSA-N	480.908	3.899	50	50	JHGA	
CC(C)(C)OC(=O)N1C[C@H](C=O)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169811440	XDVUYFZTRNEZBH-OFNKIYASSA-N	453.655	3.997	50	50	JHGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2CC)c(O)c1	864032	DZKVEZWRWNQBSE-MFKUBSTISA-N	482.610	3.768	50	50	JHGA	
COc1ccc(Br)c(/C=N/NC(=O)c2cccc(I)c2)c1	1197804	RWIMMQYBQQGMOL-GIJQJNRQSA-N	459.081	3.826	50	50	JHGA	
O=C(N/N=C/c1coc2ccc(Cl)cc2c1=O)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4259388	UCQANCZNBYXBBZ-UVHMKAGCSA-N	494.935	3.598	50	50	JHGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	2584833	YSYYMAAOMYVVBI-ZMOGYAJESA-N	453.838	3.997	50	50	JHGA	
CC(C)CC(=O)NC(=S)NNC(=O)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1	2866281	RSIRVPWDZWVAPL-UHFFFAOYSA-N	454.596	3.918	50	50	JHGA	
CN(C)N1C(N)=C(C#N)[C@@]2(C(=O)N(Cc3ccccc3)c3ccccc32)C2=C1CC(C)(C)CC2=O	12402266	BOUIHWMOOOCMLE-MUUNZHRXSA-N	467.573	3.600	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](C)Oc3ccccc3[N+](=O)[O-])cc2)cc1OC	4287361	OHSRRDYPWIMLBF-WBILBPDKSA-N	493.472	3.749	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)cc1	2532850	LEVUZUORIKGARJ-CCVNUDIWSA-N	481.936	3.816	50	50	JHGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1	4354770	SARHNUCCQZXOQC-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
CC(C)COC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239121219	JNMFERJINNNLJQ-NKKKLHFFSA-N	570.278	3.604	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3)cc2OC)cc1	4293189	NJXIKKJXTUBSHK-WPWMEQJKSA-N	475.501	3.792	50	50	JHGA	
CCC[C@@H]1C[C@H]([C@H](C)C[C@H](C)[C@]2(O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)[C@H]2C)OO1	2332926173	CVUDSPNWAWFFKI-DWIAQYPXSA-N	456.583	3.697	50	50	JHGA	
COc1ccc(OC)c(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1	4231890	XMMNZGGSBLPHQS-BUVRLJJBSA-N	453.520	3.577	50	50	JHGA	
O=C(COc1ccc(I)cc1)N/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	1234677	RAAUDNMSRXNJHB-SRZZPIQSSA-N	491.241	3.989	50	50	JHGA	
COC(=O)c1c(NC(=S)NNC(=O)c2cc3c(s2)CCCCC3)sc(C(=O)N(C)C)c1C	20294878	SRPXNRVULMXFNI-UHFFFAOYSA-N	494.664	3.507	50	50	JHGA	
CC(C)(C)[Si](C)(C)O[C@H]1C[C@]2(CCCO2)[C@@]2(CCCO2)[C@]2(CCCO2)[C@@]1(O)CCCO	169834168	BTYUJDBFPLUZAM-QJRASEFVSA-N	456.696	3.932	50	50	JHGA	
COC(=O)[C@@]12C(=O)[C@H]3[C@H]4[C@@H]5CC[C@H](Br)[C@@H]5[C@H]1[C@H]4[C@@H]1[C@@H]2[C@@H]2CC[C@H](Br)[C@H]2[C@@H]31	254415827	BOWBYLVCHPOQNM-WYNUGGGQSA-N	484.228	3.676	50	50	JHGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc3c(c2)OCO3)cc1)c1cncc(Br)c1	1234870	ZQKDKPUKDQWJIB-PGGKNCGUSA-N	468.263	3.556	50	50	JHGA	
O=C(Cn1nc(C(F)F)cc1C(F)F)N/N=C/c1cccc(I)c1	651724	MMWSLRHLAGJTID-CGOBSMCZSA-N	454.165	3.513	50	50	JHGA	
Cc1ccc(OCC(=O)N/N=C/c2cc(Br)cc(Br)c2O)c([N+](=O)[O-])c1	1228152	ZAXWAZGQAATCLV-FBCYGCLPSA-N	487.104	3.663	50	50	JHGA	
COc1cccc(C=NNC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1O	252679557	OEEPXGBTZJJBEM-UHFFFAOYSA-N	459.531	3.891	50	50	JHGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)c1	4296322	VNJFHPXFEFKNBA-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
COc1cc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc(I)c1OC	15219825	JPXNETMTCVSGAB-GHXNOFRVSA-N	450.232	3.560	50	50	JHGA	
C[C@H](C(=O)Nc1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	238997290	ADEPZDVNYJFUGJ-KBZSNJJRSA-N	549.057	3.554	50	50	JHGA	
CC(C)C[C@H](C(=O)Nc1ccc(F)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239339280	LXYRYQRBKJFYKB-MVEAFLSBSA-N	530.232	3.957	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)COc2c(C)ccc(C)c2C)cc(I)c1O	1234683	HAPWGPOGQBDQLR-LSHDLFTRSA-N	482.318	3.850	50	50	JHGA	
COc1cc([C@H]2C(C#N)=C(N)N(c3ccc(F)cc3[N+](=O)[O-])C3=C2C(=O)CCC3)ccc1O	6289239	POCUBVKJSFBSLT-NRFANRHFSA-N	450.426	3.753	50	50	JHGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc32)cc1OC	1775975039	BTOMFVMTRPUTED-XMMPIXPASA-N	478.526	3.998	50	50	JHGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCC)cc2)sc2c1CC[C@H](C)C2	2520270	SGMWKDDFQRHHFD-KIQCMGJBSA-N	457.552	3.537	50	50	JHGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Cl)cc2)cc1	4354203	BGGAJMUPBBTIIL-UVHMKAGCSA-N	453.857	3.578	50	50	JHGA	
COc1ccccc1N(CC(=O)N/N=C\c1c(O)ccc2ccccc12)S(=O)(=O)c1ccccc1	55070166	LRVZCCXYKCXXIP-PKAZHMFMSA-N	489.553	3.900	50	50	JHGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Cl)c(OC)c1	2518500	WQTOPRFIBPERMN-VULFUBBASA-N	481.892	3.665	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccncc2)cc1OC	2531605	IBIUZGNHNUSYDY-DHRITJCHSA-N	484.306	3.844	50	50	JHGA	
CC(C)(C)OC(=O)N[C@@](C)(CCc1ccccc1)C(=O)NCCSSCCC(=O)O	1875388757	PGAHLGDWGICYAM-NRFANRHFSA-N	456.630	3.875	50	50	JHGA	
CN(C)c1ccc(/C=N/NC(=O)CSCc2ccc([N+](=O)[O-])cc2)cc1Br	1233523	VGUXSMAYJXTFLF-KEBDBYFISA-N	451.346	3.807	50	50	JHGA	
Cn1cc(/C=N/NC(=O)c2cc3n(n2)[C@@H](C(F)(F)C(F)(F)F)C[C@@H](c2ccc(F)cc2)N3)cn1	2783641	XAFFDTKFPBFLRM-LZTWICALSA-N	485.392	3.815	50	50	JHGA	
O=C(O)CCCc1ccc(N(CCI)CCI)cc1	101361116	WOOSOKGXCMKGOY-UHFFFAOYSA-N	487.119	3.770	50	50	JHGA	
N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)[C@]12C(=O)N(Cc1ccccc1F)c1ccccc12	12376686	NZLAXURHXSUUIO-MUUNZHRXSA-N	478.483	3.635	50	50	JHGA	biogenic
CCOc1cccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4ccccn4)c(=O)c32)c1OCC	2709970	UKXJSNQTUAJTMV-QFIPXVFZSA-N	458.518	3.616	50	50	JHGA	
COc1ccc(/C=N/NC(=O)CCCCCCC(=O)N/N=C/c2ccc(OC)c(OC)c2)cc1OC	4527864	MEZUCQWVWRRZFC-XUIWWLCJSA-N	498.580	3.662	50	50	JHGA	
O=C(O)[C@H]1[C@H](C(=O)Nc2cccc(Cl)c2)[C@H]2C[C@H]1[C@H](Br)[C@H]2Br	239235649	WKVHFFTUPXLELD-PTEOKISQSA-N	451.542	3.772	50	50	JHGA	
COc1ccc(C(=O)NN=C2C(=O)N(CN3CCCC[C@H]3c3cccnc3)c3ccccc32)cc1OC	252677967	BWCLAZDZPKTQIT-QFIPXVFZSA-N	499.571	3.764	50	50	JHGA	
COc1cc(OC)c(/C=N/NC(=O)c2cc(Br)ccc2O)cc1Br	1102147	ZLQMZWQVZNMIJH-UFWORHAWSA-N	458.106	3.698	50	50	JHGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1	43761082	YMOUAYTUURAHJS-YSURURNPSA-N	483.149	3.648	50	50	JHGA	
COc1cc(OC)c([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	1440777	UQMLOQQHQODBOJ-CRICUBBOSA-N	474.561	3.683	50	50	JHGA	
COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(C)cc2C)=C(C#N)[C@@H]1c1ccc(C)cc1	220952942	ZQEPAAJEPDCEGR-VXKWHMMOSA-N	463.559	3.722	50	50	JHGA	
CC[C@H](Nc1ccc(Br)cc1)C(=O)N/N=C/c1cc(OC)c(OC)c(OC)c1	1203875	TWVACALLMQKFBS-BFTVFPACSA-N	450.333	3.816	50	50	JHGA	
O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21)c1ccc(I)cc1	100701383	VSJFMYOUSFOIHE-GFMRDNFCSA-N	481.293	3.972	50	50	JHGA	
C/C(=N\NC(=O)c1c([N+](=O)[O-])c(C)nn1C)c1ccc(NC(=O)COc2ccc(Cl)cc2C)cc1	8453671	YUJMSCZILGOFNH-VULFUBBASA-N	498.927	3.770	50	50	JHGA	
C/C(=N\NC(=O)c1c(Br)cnn1C)c1ccc(NC(=O)c2ccc(F)cc2)cc1	8455922	PKFHOEWXGMOZSQ-BRJLIKDPSA-N	458.291	3.728	50	50	JHGA	
COc1ccc(/C=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)cc1CN1CCOCC1	19832250	UXHVLPMGXGQNAA-VULFUBBASA-N	468.941	3.908	50	50	JHGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)c1	4283404	CIMKUMQZOOSIKF-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
Cc1c(NC(=O)/C(C#N)=C/c2ccc(I)cc2)c(=O)n(-c2ccccc2)n1C	732000	XAZYPNWZOWHGIQ-FOWTUZBSSA-N	484.297	3.635	50	50	JHGA	
COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cccc(F)c2)=C(C#N)[C@@H]1c1ccccc1Cl	1151886	QNNKXHTYSOMHFQ-RBUKOAKNSA-N	473.913	3.589	50	50	JHGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1	4287258	PQDMVQMTIOCLHN-JFLMPSFJSA-N	457.465	3.776	50	50	JHGA	
CC1(C)[C@H](c2nc3ccccc3[nH]2)CC[C@]1(C)C(=O)N/N=C/c1cc([N+](=O)[O-])cc(C(=O)O)c1O	390834820	DTJBSICFIKKSAY-SAMMRXFMSA-N	479.493	3.935	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(F)cc3)cc2)cc1	4230145	DDWYXYYPPSBFAJ-JVWAILMASA-N	463.465	3.923	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccco3)n2-c2ccccc2)cc1OC	1250268	GYEJOUDQDFRYCV-ZVHZXABRSA-N	463.519	3.787	50	50	JHGA	
CSc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)Nc4ccc(C)cc43)C3=C2CC(C)(C)CC3=O)s1	12462561	ZRTUUDMQPZUJBY-HSZRJFAPSA-N	478.603	3.616	50	50	JHGA	
C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NC(=O)c1ccccc1I	100089486	XIGVKVZRGNNMFW-ZMOGYAJESA-N	479.362	3.872	50	50	JHGA	
COc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)c(OC)c1OC	1440720	SPSNXSCLTNGKJF-HXOBKFHXSA-N	474.561	3.683	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2Cl)ccc1OC(=O)c1ccc(C)cc1	2518495	NQVVCYGNFVTJHQ-VULFUBBASA-N	465.893	3.965	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(C)cc3)cc2)cc1	4347297	OANRBLCCSGWOAB-STBIYBPSSA-N	473.529	3.883	50	50	JHGA	
C=CCSc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccc(C)cc43)C3=C2CCCC3=O)s1	12462562	DLSYNXCCKARVHO-QHCPKHFHSA-N	476.587	3.536	50	50	JHGA	
Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1Cl	239038667	DQJKIZDQVSMQBJ-KXOFKAFJSA-N	518.633	3.753	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2cc(-c3c(C)nn(-c4ccccc4)c3C)n[nH]2)cc(OC)c1OC	5353313	UJWHSLBBAFVKLC-VULFUBBASA-N	474.521	3.669	50	50	JHGA	
C/C(=N\NC(=O)COc1ccccc1[N+](=O)[O-])c1cccc(NC(=O)c2cccc(F)c2)c1	8454022	QIRKJBFSGUAGEJ-CVKSISIWSA-N	450.426	3.905	50	50	JHGA	
O=C(N/N=C/c1cccc(OCc2ccccc2)c1)C(=O)Nc1nnc(-c2ccccc2)s1	2553589	IJXXLILJNIPHJW-MFKUBSTISA-N	457.515	3.873	50	50	JHGA	
O=C(CSc1nnc(CNc2ccccc2)n1-c1ccccc1)N/N=C/c1ccc2c(c1)OCO2	695432	ZPBWBJFBDASEFP-MZJWZYIUSA-N	486.557	3.851	50	50	JHGA	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)C(=O)Nc1ccccc1C(=O)N1CCOCC1	4209998	MEPITTUFZLKQHT-RDRPBHBLSA-N	480.524	3.554	50	50	JHGA	
N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1	12376885	DACLWSXUSUIXCD-QHCPKHFHSA-N	450.502	3.564	50	50	JHGA	
C=CCOc1ccc(/C=N/NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1	2897919	AQJBFRBVPOSNFJ-NLRVBDNBSA-N	463.559	3.905	50	50	JHGA	
C=CCOc1ccc(Br)c(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)c1	4209608	ZHYHATVGVCIIQN-WYMPLXKRSA-N	487.379	3.915	50	50	JHGA	
Cc1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1Cl	239038668	DQJKIZDQVSMQBJ-UMXPWAMFSA-N	518.633	3.753	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)cc2)ccc1OCc1ccccc1	4282809	OKRUDTDUNOAFHL-MZJWZYIUSA-N	451.910	3.808	50	50	JHGA	
COc1cc(/C=N/NC(=O)CCCCCCCCC(=O)N/N=C/c2ccc(O)c(OC)c2)ccc1O	4527901	ISNGCHRIWJBWQD-XUIWWLCJSA-N	498.580	3.836	50	50	JHGA	
CC1(C)[C@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CC(=O)N/N=C\c1ccco1	12384108	GJDPPUXMDDWGFX-PPEIKGMUSA-N	490.520	3.700	50	50	JHGA	
CCc1ccc2c(c1)/C(=N/NC(=O)/C(=C/c1cc(OC)ccc1OC)NC(=O)c1ccccc1)C(=O)N2	15015507	GHWKAWGJHCOAQB-KQWNVCNZSA-N	498.539	3.510	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)ccc1OC(=O)/C=C/c1ccccc1	2543334	VDBVOBYHJFZQBT-VCQIIKIXSA-N	457.486	3.711	50	50	JHGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(Cl)cc1	4229919	ZAHBPHDEEXBPBC-FOKLQQMPSA-N	450.720	3.547	50	50	JHGA	
C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(OCC)cc2)c1O	4230241	JFQOIYNKGUBPCS-OGLMXYFKSA-N	486.528	3.861	50	50	JHGA	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239439331	ZTWWGNIGPQYILY-DOZPOWCBSA-N	519.274	3.768	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(F)cc3)cc2OC)cc1	2531889	GPXXHUYOMRBDMK-JFLMPSFJSA-N	466.465	3.981	50	50	JHGA	
COc1ccc(Br)c(/C=N/NC(=O)N/N=C/c2cc(OC)ccc2Br)c1	2902165	QFTGIVMMTBMBGZ-VDEHPEQNSA-N	484.148	3.896	50	50	JHGA	
O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1/C=N/NC(=O)c1cnccn1	4230245	MBNHUEMDDKBLGP-GAHYTTKTSA-N	451.280	3.622	50	50	JHGA	
Cc1cc(Br)c2c(c1)[C@]1(C(=O)N2)C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1	1116105	OKZFOTBTZQYUEG-QFIPXVFZSA-N	462.307	3.576	50	50	JHGA	
COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)[C@@H](C)Sc1nc2ccccc2s1	12380736	PPOAXZCGDYXBQY-SNVBAGLBSA-N	463.566	3.712	50	50	JHGA	
CC(C)(C)[Si](C)(C)OCCN1CCN(S(=O)(=O)c2ccc(Br)cc2)CC1	230533793	ROLYMJMSDIRWLG-UHFFFAOYSA-N	463.514	3.777	50	50	JHGA	
BrC[C@]12O[C@H]3CC[C@H]4[C@H]5[C@H]([C@H]1[C@H]34)[C@@H]1[C@@H]2[C@@H]2CC[C@H]3O[C@@]5(CBr)[C@@H]1[C@H]32	254826514	DXXPAKJRQFPFNI-SITCSVBESA-N	456.218	3.855	50	50	JHGA	
COc1cccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1O	1208988	OEEPXGBTZJJBEM-MFKUBSTISA-N	459.531	3.891	50	50	JHGA	
COc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccc(OCC(N)=O)c(Br)c1	1185323	ZWCADGZXOKVBFU-WUXMJOGZSA-N	464.703	3.521	50	50	JHGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1)c1ccc(O)cc1O	2543785	ZKOSEWHQZXPXDN-FSJBWODESA-N	455.264	3.843	50	50	JHGA	
COC(=O)c1cc(-c2ccccc2)sc1NC(=S)NNC(=O)c1ccc2c(c1)OCO2	2854015	MCCDSHKRABNFBY-UHFFFAOYSA-N	455.517	3.562	50	50	JHGA	
O=C(N[C@@H](C(=O)NN=CC=Cc1ccccc1)c1nnc(O)c2ccccc12)c1ccccc1	2049286393	LOLLBPPCWUFRJZ-HSZRJFAPSA-N	451.486	3.622	50	50	JHGA	
BrC[C@]12O[C@@H]3CC[C@H]4[C@H]5[C@H]([C@H]1[C@H]34)[C@@H]1[C@@H]2[C@@H]2CC[C@@H]3O[C@@]5(CBr)[C@H]1[C@@H]32	254826513	DXXPAKJRQFPFNI-PHYQLHPHSA-N	456.218	3.855	50	50	JHGA	
O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(SCc2ccccc2)s1	1798382	DQXYAKADMILAPU-UFFVCSGVSA-N	474.589	3.536	50	50	JHGA	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@]21C(=O)N(Cc2cccc(F)c2)c2ccccc21	12428105	CHRKGRWAHCKYMA-NDEPHWFRSA-N	478.483	3.597	50	50	JHGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2C(=O)C[C@]2(C)[C@@H]3C[C@H](Br)[C@@]2(O)C(C)=O)C1	257347299	DHFXZXVWFURDJS-JAXNKGLKSA-N	469.416	3.833	50	50	JHGA	
CN(C)c1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	43190767	QFOVNRMPWXUWMN-BUVRLJJBSA-N	456.955	3.971	50	50	JHGA	
C=CC[Si](C)(C)OC[C@]12C[C@H](C)[C@@H](C(=O)N3[C@H]4C[C@H]5CC[C@@]4(CS3(=O)=O)C5(C)C)C[C@H]1O2	216542220	CXHCYQFJOBCJET-CLKHMLALSA-N	481.731	3.945	50	50	JHGA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Cl)C(C#N)=C(SCC(N)=O)N1	729021	UHZYFCRKZWATLX-OAQYLSRUSA-N	453.951	3.998	50	50	JHGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(OCC)cc2)sc2c1CC[C@@H](C)C2	4259935	SGMWKDDFQRHHFD-FIKYGGOLSA-N	457.552	3.537	50	50	JHGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Cl)ccc2O)c1	2520342	YMJBKYOJGIAQNS-DHRITJCHSA-N	450.882	3.695	50	50	JHGA	
O=C(CCCC[C@@H]1CCSS1)NCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1	27646354	VDWFJOXRKJFJMP-SJORKVTESA-N	454.639	3.790	50	50	JHGA	in-vitro
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1	649184	JIEGHZVUYNBCKZ-HSZRJFAPSA-N	450.491	3.928	50	50	JHGA	
CCN(CC)c1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1	4231361	KOKPGMSGRWFYES-OVVQPSECSA-N	463.582	3.684	50	50	JHGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3ccc(C)c(Cl)c3)c2)cc1	2518517	MWLKPEZJUGMPNP-VULFUBBASA-N	465.893	3.965	50	50	JHGA	
N#CC1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)OC2)[C@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12	12377308	FPICAVYLZBTRCL-MUUNZHRXSA-N	496.473	3.774	50	50	JHGA	
COC(=O)c1sc(NC(=S)NNC(=O)c2ccc(-c3ccccc3)cc2)c(C(=O)OC)c1C	2855080	AVHQMCAKAHMKFD-UHFFFAOYSA-N	483.571	3.928	50	50	JHGA	
CC(C)(C)C(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)c1	239165042	NJAZHEUDJDHTJS-XIEFCJDVSA-N	541.236	3.741	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OC(=O)c1ccccc1Cl	2518533	HAQVMXKFFCLGAH-LGJNPRDNSA-N	469.856	3.796	50	50	JHGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)cc1	4287241	LSZPEDFQKSXNNF-CVKSISIWSA-N	465.531	3.636	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)[C@@H](O)c2ccccc2)cc1	731307	YRWAOWYTNHWYDL-NFCNUSAFSA-N	483.318	3.861	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc4ccccc34)cc2)cc1	2532135	HOFYQMYOAWHTMZ-OCSSWDANSA-N	481.508	3.948	50	50	JHGA	
COc1ccccc1NC(=S)NNC(=O)c1cnn2c1N[C@H](c1ccccc1)C[C@H]2C(F)F	2794083	YRUHPTBCFSHZCU-IRXDYDNUSA-N	472.521	3.886	50	50	JHGA	
CCc1c(OC)ccc(/C=N/NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)c1OC	2898561	WJTVCJOZRSQRCU-YZSQISJMSA-N	481.574	3.612	50	50	JHGA	
COC(=O)c1cc(C)sc1NC(=S)NNC(=O)[C@@H](C)Oc1cc(C)c(Cl)c(C)c1	1120070	FRKOQHGYPGQHKU-GFCCVEGCSA-N	455.989	3.898	50	50	JHGA	
C[C@@H](Oc1ccc(Br)cc1Cl)C(=O)NNC(=S)NCCc1ccccc1	2852566	DXBVLHJBNJIYOQ-GFCCVEGCSA-N	456.793	3.608	50	50	JHGA	
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](c2ccc(F)c(F)c2)C(C#N)=C(N)O1	22779785	LLQRKKHUSCHPCH-JOCHJYFZSA-N	454.452	3.534	50	50	JHGA	
Cc1cccc(-c2nnc(-c3ccc(C(=O)NNC(=O)c4nn(-c5ccccc5)cc4O)cc3)o2)c1	879798530	WHDXUBDAXXKSJY-UHFFFAOYSA-N	480.484	3.678	50	50	JHGA	
CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C	1772491638	OUZLVNAZQRKHBA-XDGJUKOHSA-N	492.540	3.535	50	50	JHGA	
CCn1c(SCC(=O)N/N=C/c2ccc(OC)c(Br)c2)nnc1-c1ccccc1	2326792	VIMFZDWDLJKAMH-WSDLNYQXSA-N	474.384	3.979	50	50	JHGA	
CC(C)(C)OC(=O)N1C[C@@H](C=O)[C@@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169811438	XDVUYFZTRNEZBH-REWPJTCUSA-N	453.655	3.997	50	50	JHGA	
CC(C)(C)OC(=O)N1CCC(Cc2nc(C(=O)NNc3nc(O)c4ccccc4n3)cs2)CC1	1875351541	ZVSABMJOWBXZER-UHFFFAOYSA-N	484.582	3.738	50	50	JHGA	
COc1cc(OC)c([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	1440774	UQMLOQQHQODBOJ-GKVSMKOHSA-N	474.561	3.683	50	50	JHGA	
CC(C)C[C@H](C(=O)Oc1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239254668	YQDIBLKFUMCQRF-RJCFJXPSSA-N	513.226	3.785	50	50	JHGA	
COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)c1ccc(COc2ccc3c(c2)CCC3)o1	16361161	MDCQAIBDALENLB-UHFFFAOYSA-N	482.518	3.896	50	50	JHGA	
COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239284707	BXRRFGLHOMHOQQ-FUXBONGJSA-N	585.289	3.614	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2ccccn2)ccc1OC(=O)c1ccccc1Br	1214660	FTNLIDKYXPBJMD-ZMOGYAJESA-N	454.280	3.836	50	50	JHGA	
C[C@H](Cn1cc(Br)cn1)C(=O)NNC(=O)c1cccc(COc2ccc(Cl)cc2)c1	2785098	OFMJMNULGHIJHC-CQSZACIVSA-N	491.773	3.975	50	50	JHGA	
COc1ccc(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)cc1OCc1ccccc1	4210261	PZYTURVHEWTGLS-MZJWZYIUSA-N	451.910	3.808	50	50	JHGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1	43190723	AIYFADPZNRUEHA-IPPBACCNSA-N	459.456	3.698	50	50	JHGA	
O=C(COc1ccc2ccccc2c1Br)N/N=C/c1cc2ccccc2[nH]c1=O	4229141	JFPKZLQTCRFUEX-WYMPLXKRSA-N	450.292	3.973	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(Cl)cc3)cc2OC)cc1	2518554	OFKBGQYHSAJYRO-VULFUBBASA-N	481.892	3.665	50	50	JHGA	
CNC(=O)c1cc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)ccc1NC(=O)CCl	263639650	BZCHOMIIQFISRH-UHFFFAOYSA-N	490.313	3.617	50	50	JHGA	
COC(=O)c1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc32)cc1	1775977482	USNZVUSXIBXNMG-QFIPXVFZSA-N	480.473	3.598	50	50	JHGA	
Cc1n[nH]c2c1[C@]1(C(=O)N3c4c(cc(OC(=O)c5ccccc5)cc41)[C@@H](C)CC3(C)C)C(C#N)=C(N)O2	9846915	IAMLKABNJQRNGV-HJFSHJIFSA-N	495.539	3.942	50	50	JHGA	
N#CC1=C(N)N(c2cccnc2Cl)C2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cncn2)cs1	12428597	GSCCDGMCSHHPAG-LJQANCHMSA-N	463.954	3.741	50	50	JHGA	
CC(C)C[C@H](C(=O)Oc1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239254666	YQDIBLKFUMCQRF-MVEAFLSBSA-N	513.226	3.785	50	50	JHGA	
O=C(CNC(=O)c1cccc(Cl)c1)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	4261233	INPJDSOJJJLFAV-UVHMKAGCSA-N	453.857	3.578	50	50	JHGA	
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)N/N=C/c1coc2ccccc2c1=O	1211361	VWTLOLQDTICFHP-MZJWZYIUSA-N	482.525	3.678	50	50	JHGA	
COc1cc2c3c(c1)[C@]1(C(=O)N3C(C)(C)C[C@@H]2C)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	1114696	SAGQCJVOENWHFC-CEXHIMGSSA-N	469.497	3.806	50	50	JHGA	
Cc1ccc(NCC(=O)N/N=C\c2cc(Br)cc(I)c2O)cc1	16667916	RCKPQIKXNIZCSV-ZBKNUEDVSA-N	488.123	3.630	50	50	JHGA	
CCCCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239222076	UHYUGFZZQCOSEF-KWRZAIAESA-N	499.199	3.926	50	50	JHGA	
COc1ccc(OC)c(-c2n[nH]c3c2[C@@H](c2c[nH]nc2-c2ccc(F)cc2)C(C#N)=C(N)O3)c1	1068126	IRBWYXQTLMVTHF-LJQANCHMSA-N	458.453	3.841	50	50	JHGA	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br)c1ccc([N+](=O)[O-])cc1	239174014	PCPGZAYJTKIZMW-JTJCASMRSA-N	634.277	3.710	50	50	JHGA	
CCOc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)c(Cl)cc1OCC(=O)OC	1148548	UFKXTKIWKRIBLF-FQEVSTJZSA-N	480.908	3.899	50	50	JHGA	
CCc1c(C)sc(NC(=S)NNC(=O)CSCc2ccc(C)cc2)c1C(=O)OC	20191496	KOVMCWCXVLAHHL-UHFFFAOYSA-N	451.639	3.965	50	50	JHGA	
COc1cccc(NC(=O)CCCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)c1	239235924	WZKPFMYPDXLIIE-MSPXFKQSSA-N	542.268	3.972	50	50	JHGA	
CCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3C)cc2)cc1	4303329	ZLYAAGKEFRRPFE-STBIYBPSSA-N	473.529	3.883	50	50	JHGA	
CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3cccc(C)c3)c3ccccc23)C1	13320588	NELKZWYQMGLVPR-YYHBXHNPSA-N	466.607	3.510	50	50	JHGA	
COc1ccc([C@H]2C(C#N)=C(N)N(Nc3cc(=O)[nH]nc3-c3ccccc3)C3=C2C(=O)CCC3)cc1	12420518	LTFDVVNEUJTYNA-DEOSSOPVSA-N	480.528	3.573	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)c(O)c3)n2-c2ccc(C)cc2)cc1	1474460	JZSFFSKKXWASKH-VULFUBBASA-N	489.557	3.905	50	50	JHGA	
CCOc1ccc(-n2c(SCC(=O)N/N=C/c3cccnc3)nnc2-c2ccccc2)cc1	1308578	GYMWVHKJEWXNRG-WGOQTCKBSA-N	458.547	3.970	50	50	JHGA	
C=CC[Si](C)(C)OC[C@]12C[C@H](C)[C@@H](C(=O)N3[C@@H]4C[C@H]5CC[C@@]4(CS3(=O)=O)C5(C)C)C[C@H]1O2	216542172	CXHCYQFJOBCJET-NOZLKIDESA-N	481.731	3.945	50	50	JHGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)cc1	4261150	VJBRMDYFDKTHKD-RPPGKUMJSA-N	455.898	3.505	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccccc2OCc2ccc(Cl)cc2)cc1OC	10001843	SEWRAICMJRJYIO-CCVNUDIWSA-N	481.936	3.816	50	50	JHGA	
Cc1ccc(C(=O)N/N=C2\C(=N)O[C@H](c3cccc([N+](=O)[O-])c3)\C2=N/NC(=O)c2ccc(C)cc2)cc1	25585394	ATEKSUVLVDYAMA-GMIFUOILSA-N	498.499	3.832	50	50	JHGA	
COc1cc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc(OC)c1OC	1440830	FYOQTZJLCLWJAD-OSPHWJPCSA-N	474.561	3.683	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccc3O)n2-c2ccccc2)cc1	1474921	PGEJCMQJLKWQTP-MFKUBSTISA-N	459.531	3.891	50	50	JHGA	
O=C(O)[C@@H]1[C@H]2C[C@@H]([C@H](Br)[C@H]2Br)[C@@H]1C(=O)Nc1cccc(Cl)c1	239235650	WKVHFFTUPXLELD-QKFSQAGISA-N	451.542	3.772	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)ccc1OC(=O)c1ccccc1	2566901	SACDPTPYNJKJBU-RWPZCVJISA-N	479.920	3.838	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2cc(Cl)ccc2O)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1	2969644	PHPWYKQBYMFSFO-WYMPLXKRSA-N	469.837	3.946	50	50	JHGA	
Cc1nn(Cc2cccc(C(=O)NNC(=S)NCCc3ccccc3)c2)c(C)c1Br	2795738	HWQWCAONRPLKQB-UHFFFAOYSA-N	486.439	3.662	50	50	JHGA	
CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OCC)c2)cc1	4355118	LILINXVASATSKD-STBIYBPSSA-N	489.528	3.583	50	50	JHGA	
CN(C)c1ccc(/C=N/NC(=O)CCCCCCC(=O)N/N=C/c2ccc(N(C)C)cc2)cc1	8997369	OIPVQVHDHBYOKK-MKYUKRCKSA-N	464.614	3.760	50	50	JHGA	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@@H]2OCc2ccccc2Br)[C@@]2(CO2)[C@H]1O3	257355722	CFZDNWRQJZGLIU-PFORPDJFSA-N	485.447	3.974	50	50	JHGA	
COC(=O)N/N=C(/CCCC(=O)Nc1cccc([N+](=O)[O-])c1)[C@H](C#N)c1ccc(CC#N)cc1	5811478	VYPZXJBFPDJLPG-TYNKLVQMSA-N	462.466	3.789	50	50	JHGA	
O=C(COc1c(Br)cc(Br)c2ncccc12)N/N=C\c1ccc([N+](=O)[O-])o1	4558589	LOCCGAPDJLAMIC-SCDVKCJHSA-N	498.087	3.790	50	50	JHGA	
COc1c(Br)cc(/C=N/NC(=O)[C@@H]2COc3ccccc3O2)cc1Br	1226593	TXOMEQDMGMCLIT-IGSPZPEDSA-N	470.117	3.510	50	50	JHGA	
COc1ccc(CCNC(=S)NNC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)cc1OC	2854018	OSZOZFIKTMFORL-UHFFFAOYSA-N	494.982	3.832	50	50	JHGA	
CCn1c(SCC(=O)N/N=C(\C)c2ccc(OC(C)=O)cc2)nnc1-c1ccc(OC)cc1	9019236	FWFMBVISWYZJID-BUVRLJJBSA-N	467.551	3.531	50	50	JHGA	
CCc1ccccc1NC(=O)CSC1=C(C#N)[C@@H](c2cc(OC)c(OC)c(OC)c2)CC(=O)N1	2836312	LRZANGWVVXTLMS-QGZVFWFLSA-N	481.574	3.985	50	50	JHGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C(=O)N1c1ccc(I)cc1	239165300	NWNUOQUWQHPNEV-DZDPUUJWSA-N	524.978	3.574	50	50	JHGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1cccc(OC(=O)c2ccc(Cl)cc2)c1	2518468	OANBRWKRFHPYHW-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
CN1C(=O)/C(=N\NC(=O)c2ccccc2Cl)c2cc(Br)cc(Br)c21	1234383	QGIAVJSQEQNPTP-MOSHPQCFSA-N	471.536	3.976	50	50	JHGA	
CC(C)(C)C1CCC(=NNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)CC1	1185548	JBLCRYLVJLUZDS-UHFFFAOYSA-N	458.422	3.924	50	50	JHGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(OCCC)cc1	25761193	WBNLLWNTZIPIKD-AFUMVMLFSA-N	474.355	3.683	50	50	JHGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1cnccn1)c1ccc(Cl)cc1	2543905	MUFWHKLINLXKLR-YSURURNPSA-N	459.687	3.876	50	50	JHGA	
CCc1cccc(CC)c1NC(=O)CN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239046673	FWWDYSTTZBLGKL-DFRWTBQISA-N	512.242	3.528	50	50	JHGA	
O=C(CCl)N[C@@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	3130827	PIOMYVRTXCUHPJ-VIFPVBQESA-N	454.004	3.787	50	50	JHGA	
COc1cc(OC)c([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1Br	752522	BTNAHGMAAQKKLX-KRWDZBQOSA-N	455.264	3.791	50	50	JHGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1	2531306	WBUBEEVDBNDZJX-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
Cc1cc(Br)c2c(c1)/C(=N/NC(=O)COc1ccc3ccccc3c1)C(=O)N2C	15018531	PGSPGEJGQJVEBS-QQTULTPQSA-N	452.308	3.786	50	50	JHGA	
CCOc1cccc(NC(=O)/C(C#N)=C\c2cc(OC)c(OCC(=O)O)cc2Br)c1	32227811	LWLGWYJQLBWCBX-AUWJEWJLSA-N	475.295	3.865	50	50	JHGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1	4327249	UIPJPYBVRJVTMS-WKULSOCRSA-N	455.493	3.867	50	50	JHGA	
CN(C)N1C(N)=C(C#N)[C@]2(C(=O)N(Cc3ccccc3Cl)c3ccccc32)C2=C1CCCC2=O	12413953	GXRORVVWAJGMPC-SANMLTNESA-N	473.964	3.618	50	50	JHGA	
CO[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CO[Si](C)(C)C(C)(C)C)O[C@H]1n1ccc(=O)[nH]c1=O	204380802	NZGTXWSGCBMHTB-NXWXRZEISA-N	486.758	3.861	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)cc3)n2-c2ccccc2)cc1OC	1475075	RDZLWHRMJSZOIR-CVKSISIWSA-N	489.557	3.900	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2Cl)ccc1OC(=O)c1ccccc1	2518461	YUWYMIKWHGWUHY-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
COc1cccc(COc2ccccc2/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)c1	4229732	JLQXASDKAJPECV-MZJWZYIUSA-N	451.910	3.808	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)cc1OC	2542726	RDPLSLZKNOAHCT-CCVNUDIWSA-N	481.936	3.816	50	50	JHGA	
CCN1C(=O)[C@@]2(C(C#N)=C(N)Oc3[nH]nc(-c4ccccc4)c32)c2cc(Br)ccc21	1075158	MWUYANMGZMINMP-JOCHJYFZSA-N	462.307	3.578	50	50	JHGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CC[C@H](C)C2	2520179	LCNUMZFWMMKGAI-MOSLJXCSSA-N	492.941	3.700	50	50	JHGA	
COc1cc(C(=O)Oc2ccc(/C=N\NC(=O)CNc3ccc(C)cc3)cc2)cc(OC)c1OC	32603823	UYDFHHFYSTVSKV-MBTHVWNTSA-N	477.517	3.802	50	50	JHGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@@]23CCCC[C@@]12[C@H](Br)[C@H]3Br	101138239	WCVOZXOSMBWBIV-IJPWUHMPSA-N	493.199	3.554	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(C)c(Cl)c3)cc2)cc1OC	4329607	CMGIWBWGZDISDX-MZJWZYIUSA-N	495.919	3.974	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(CC)cc2)ccc1OC(=O)c1ccc(OC)cc1	4354932	LKYCEWQVLAVPGA-OGLMXYFKSA-N	489.528	3.964	50	50	JHGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Br)ccc2O)c1	2520324	CYWLEKNQEIOYDP-DHRITJCHSA-N	495.333	3.804	50	50	JHGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)O[C@H](CCCl)C(=O)c1ccc(F)cc1	239159614	MLTAOUIQYIXOOB-GIGSRWSXSA-N	497.950	3.974	50	50	JHGA	
CC(=O)Nc1cccc(/C(C)=N\NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)c1	13108750	PEPFOKAAFZXQHG-KSEXSDGBSA-N	458.862	3.507	50	50	JHGA	
O=C(O)c1cccnc1S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)[C@@H](F)Cl)cc2)C1=O	19881506	BQGAFVMTLYKNCQ-SJKOYZFVSA-N	460.817	3.710	50	50	JHGA	
CC(C)COC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239412560	SVUJUPXKXPYYLF-KWRZAIAESA-N	499.199	3.782	50	50	JHGA	
CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	1772491891	VZKVPNVMKJHQHX-YVYRWYSNSA-N	488.577	3.689	50	50	JHGA	
COC(=O)c1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Br)cc4)c32)cc1	16293207	SZCAXBJSOFIELR-MRXNPFEDSA-N	451.280	3.844	50	50	JHGA	
CCn1c(SCC(=O)N/N=C/C=C/c2ccccc2OC)nnc1-c1ccc(OC)cc1	2336832	FGIZJCDQDMNFBX-CLDIPPNSSA-N	451.552	3.890	50	50	JHGA	
CN(C)N1C(N)=C(C#N)[C@@]2(C(=O)N(Cc3ccc(F)cc3)c3ccccc32)C2=C1CC(C)(C)CC2=O	12402262	LGLXPSXDMXRSRG-MUUNZHRXSA-N	485.563	3.740	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Cl)ccc1OCc1ccccc1	4261103	ASRLKAMNQQUQSX-MZJWZYIUSA-N	451.910	3.808	50	50	JHGA	
CCn1c(SCC(=O)N/N=C(\C)c2ccc(OC)c(OC)c2)nnc1-c1ccc(OC)cc1	1247700	JYORUDGCSAIPDZ-BUVRLJJBSA-N	469.567	3.623	50	50	JHGA	
O=C(CCl)N[C@H](NC(=S)Nc1ccc(Br)cc1)C(Cl)(Cl)Cl	3130828	PIOMYVRTXCUHPJ-SECBINFHSA-N	454.004	3.787	50	50	JHGA	
COc1ccc(N2C(N)=C(C#N)[C@@H](c3ccc([N+](=O)[O-])s3)C3=C2CCCC3=O)c([N+](=O)[O-])c1	12420089	LPTBIGHKTYETPD-IBGZPJMESA-N	467.463	3.878	50	50	JHGA	
Cc1cc(Br)c2c(c1)/C(=N/NC(=O)c1ccccc1Br)C(=O)N2C	15018528	AVWGSPLBZFCXMC-ZHZULCJRSA-N	451.118	3.631	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)ccc1OC(=O)c1ccc(C)cc1	2506422	KXRRDYUORXBMIQ-CCVNUDIWSA-N	479.920	3.756	50	50	JHGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@]12C(=O)Nc1ccc(Br)cc12	3682918	FOSQNDUCFPMTQV-ZLOXQWCVSA-N	462.303	3.764	50	50	JHGA	
CCOc1cc(C(=O)NNC(=S)NCc2ccc(Cl)cc2)cc(OCC)c1OCC	16346045	LAPSUCXPPNOZEI-UHFFFAOYSA-N	451.976	3.845	50	50	JHGA	
O=C(N/N=C\c1cc(Br)cc(Br)c1O)c1cncc(Br)c1	22343358	UQGRZYCDIXSSQO-DVZOWYKESA-N	477.938	3.839	50	50	JHGA	
O=C1OC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4Sc5c(sc(=O)n5Cc5ccccc5)[C@H](c5ccccc5O)[C@H]43)[C@H]12	238937190	TZTCJMPXWLQKTC-VGTGFTBQSA-N	491.590	3.852	50	50	JHGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccs2)cc1)C(=O)Nc1nnc(-c2ccccc2)s1	95851122	YUOHFFQEBAIPJN-YDZHTSKRSA-N	477.527	3.575	50	50	JHGA	
Cc1cc(Br)c2c(c1)/C(=N/NC(=O)COc1ccc(Cl)cc1Cl)C(=O)N2C	101018252	PGMPEKXFUHYUES-KQWNVCNZSA-N	471.138	3.940	50	50	JHGA	
C=C[Si]1(C)O[Si](C)(c2ccccc2)O[Si](C)(c2ccccc2)O[Si](C)(c2ccccc2)O1	195751620	QNKCRSXLLWPWQD-UHFFFAOYSA-N	494.844	3.801	50	50	JHGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1ccc(F)cc1	4230053	YVXMSIAAMAGOJM-DHRITJCHSA-N	484.281	3.896	50	50	JHGA	
Cc1cccc[n+]1[C@@H]1[C@H](c2ccc(Br)cc2)C(C#N)=C(C(=C=N)C#N)N[C@]1(O)C1CC1	137073878	KGTOZXZPCIFWLP-JRFVFWCSSA-N	475.370	3.548	50	50	JHGA	
CCOc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(OCC)cc2)cc1	4282230	UCKZAQXXHXKASG-WPWMEQJKSA-N	474.517	3.825	50	50	JHGA	
O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1ccccc1O	8763454	LBPAKZZZNNAZHA-GHRIWEEISA-N	475.617	3.677	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3O)cc2OCC)cc1	2542859	KRIPSMGRQNOFLT-CVKSISIWSA-N	464.474	3.878	50	50	JHGA	
CCOC(=O)C1=C(CBr)NC(CBr)=C(C(=O)OCC)C12CCCCC2	100720980	YYYAGEZSOQOYAQ-UHFFFAOYSA-N	479.209	3.964	50	50	JHGA	
CC(C)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239412557	SVUJUPXKXPYYLF-FFRIZKCHSA-N	499.199	3.782	50	50	JHGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@H]2c1ccccc1Cl	1077597	MNTMZZJSMRRPAK-OAQYLSRUSA-N	482.993	3.928	50	50	JHGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)c1	2544276	AHAHHULEXVUICW-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
CC(C)[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239339165	LTYWLGLMDCROQI-LACHFOGHSA-N	620.132	3.978	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Cl)ccc1OC(=O)c1ccc(C)cc1	4283080	WPYWQCMIKUOLQD-CCVNUDIWSA-N	479.920	3.756	50	50	JHGA	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@]21C(=O)N(Cc2ccccc2F)c2ccccc21	12428107	CYORFSRGGRKACA-NDEPHWFRSA-N	478.483	3.597	50	50	JHGA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1	13321138	HHYCKOTYSVOAQX-YMSFFTPVSA-N	487.025	3.855	50	50	JHGA	
CCOc1ccc([C@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4cccnc4)c(=O)c32)cc1OCC	1471261	UZDNPYIDLZZAFY-QHCPKHFHSA-N	458.518	3.616	50	50	JHGA	
O=C(O)[C@H](Br)[C@@H](Br)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	2166062	OCEDCVMKMJHRIP-HTQZYQBOSA-N	453.436	3.909	50	50	JHGA	
CSc1nnc2c(n1)O[C@@H](c1cc(OC(C)=O)ccc1[N+](=O)[O-])N(C(C)=O)c1ccccc1-2	2977861	SKCTUWRQXOUEPL-FQEVSTJZSA-N	467.463	3.538	50	50	JHGA	
O=C(NN1C[C@H](C(=O)O[C@H](CCCl)C(=O)c2ccc(Cl)cc2)CC1=O)c1ccc(Cl)cc1	1848442294	CLXIKRCNDXEGAU-CRAIPNDOSA-N	497.762	3.910	50	50	JHGA	
Cc1cc(Br)c(OCC(=O)N/N=C2\C(=O)N(C)c3ccc(C)cc32)c(Br)c1	1234331	KTFBOZQTHGZYBU-QJOMJCCJSA-N	495.171	3.704	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2ccncc2)ccc1OC(=O)c1cccc(Br)c1	3090355	OFMHSLCJNJNARP-ZMOGYAJESA-N	454.280	3.836	50	50	JHGA	
Cc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1C	239235480	WBDVTWXRKGIBNJ-KPRAIHJYSA-N	569.290	3.832	50	50	JHGA	
CCOc1ccc(Br)c(/C=N/NC(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)c1	4210075	ZYKJKOQEWFJSDV-FOKLQQMPSA-N	475.368	3.749	50	50	JHGA	
CC(C)COC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	239121222	JNMFERJINNNLJQ-ZTMHKKSDSA-N	570.278	3.604	50	50	JHGA	
COc1ccc(C(=O)COC(=O)[C@H](CC(C)C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239284708	BXRRFGLHOMHOQQ-REGBTXAMSA-N	585.289	3.614	50	50	JHGA	
O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)c1ccc([N+](=O)[O-])cc1	239174013	PCPGZAYJTKIZMW-FJSPAIORSA-N	634.277	3.710	50	50	JHGA	
C[C@@H]1Oc2ccccc2C=C1/C=N/NC(=O)[C@@H](CC1=CN[C@@H]2C=CC=C[C@@H]12)NC(=O)OC(C)(C)C	1772492571	NHFYHSLTEXUUAY-RGNSIZQFSA-N	476.577	3.834	50	50	JHGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1ccn(Cc2ccc(Br)cc2)n1	1086759	YLIJKQZERKCMND-UFFVCSGVSA-N	478.144	3.926	50	50	JHGA	
COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	239309734	HURKDGJKHYMIHD-SJSAEFMNSA-N	463.553	3.631	50	50	JHGA	
CC(C)C[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239434022	YXDAJQSJJCZMDB-CJSYXLNHSA-N	555.263	3.605	50	50	JHGA	
COC(=O)[C@@H]1C(O)=NC(SCC(=O)Nc2nccs2)=C(C#N)[C@@H]1c1ccc(Cl)cc1	8994132	YPPMUCIDLSBERH-GJZGRUSLSA-N	462.940	3.746	50	50	JHGA	
CCOc1cc(I)cc(/C=N/NC(=O)COc2ccccc2Cl)c1O	1512820	FACFJWQMNTZRTL-AWQFTUOYSA-N	474.682	3.578	50	50	JHGA	
Cc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1C	239235482	WBDVTWXRKGIBNJ-RCCKSBRTSA-N	569.290	3.832	50	50	JHGA	
Cc1ccc2c(c1Br)[C@]1(C(=O)N2)C(C#N)=C(N)OC2=C1C(=O)C[C@@H](c1ccco1)C2	717437	HWXUFLJBXZLVHS-RKFFSXRUSA-N	466.291	3.665	50	50	JHGA	
O=C1Nc2ccc(I)cc2/C1=N/NC(=O)c1ccc(Cl)cc1Cl	1195153	AZZWYRRLUGYJOF-UHFFFAOYSA-N	460.058	3.684	50	50	JHGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1cccc(C)c1	2542540	HNGSAYPLYXXTAQ-JVWAILMASA-N	453.502	3.945	50	50	JHGA	
C=CCN1C(=O)[C@]2(C(C#N)=C(N)N(c3cccc(C(F)(F)F)c3)C3=C2C(=O)OC3)c2ccccc21	12363544	CWFFAOVURAPBFG-DEOSSOPVSA-N	478.430	3.501	50	50	JHGA	biogenic
CN(C)N1C(N)=C(C#N)[C@@]2(C(=O)N(Cc3ccccc3F)c3ccccc32)C2=C1CC(C)(C)CC2=O	12402270	CZOMCACRXZTVOS-MUUNZHRXSA-N	485.563	3.740	50	50	JHGA	
COc1cc(OC)c([C@@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1OC	1440775	UQMLOQQHQODBOJ-SSOJOUAXSA-N	474.561	3.683	50	50	JHGA	
CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)C1	13321140	HHYCKOTYSVOAQX-FOGHPNEFSA-N	487.025	3.855	50	50	JHGA	
CC(=NNC(=O)CSc1nnc([C@H](C)Nc2ccccc2C)n1C)c1ccc([N+](=O)[O-])cc1	245240614	QQTVIBUPDUKTCR-INIZCTEOSA-N	467.555	3.837	50	50	JHGA	
COc1cc2c3c(c1)[C@@]1(C(=O)N3C(C)(C)C[C@H]2C)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	1114700	SAGQCJVOENWHFC-PFUSGODGSA-N	469.497	3.806	50	50	JHGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1cn(-c2ccccc2)nc1-c1ccc(C)cc1	2521829	WOSVMYPWDQQGGD-JVWAILMASA-N	453.502	3.945	50	50	JHGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)c1	2543161	DNEYEKQSAXCMDM-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
COC(=O)/C(C#N)=C/c1ccc(C(c2ccc([N+](=O)[O-])cc2)c2ccc(/C=C(\C#N)C(=O)OC)[nH]2)[nH]1	4551920	GCPHEQZFXPCBNU-MAEUFBSDSA-N	485.456	3.591	50	50	JHGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc(OC(=O)c2ccccc2F)cc1	2532052	UJFQXYHXDBDBKZ-UVHMKAGCSA-N	498.308	3.688	50	50	JHGA	
CC(=NNC(=O)CSc1nnc([C@@H](C)Nc2ccccc2C)n1C)c1ccc([N+](=O)[O-])cc1	245240615	QQTVIBUPDUKTCR-MRXNPFEDSA-N	467.555	3.837	50	50	JHGA	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)S(C)(=O)=O)cc1	12380320	FRWRGOUEGYUBBD-VKELSTCCSA-N	481.574	3.579	50	50	JHGA	
Cc1nc2ccccn2c1C(=O)NNC(=O)NC[C@H]1CC2c3ccccc3C1c1ccccc12	915914951	HQTFPHYEBHGPKQ-CVOKNGKCSA-N	451.530	3.884	50	50	JHGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)c1	4335834	USDYBYPANFMTBU-JVWAILMASA-N	453.502	3.945	50	50	JHGA	
COc1ccc(CCNC(=S)NNC(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)cc1OC	16346159	NSZPJWKQUCRKLU-UHFFFAOYSA-N	495.601	3.716	50	50	JHGA	
Cc1ccc2c(c1Br)[C@@]1(C(=O)N2)C(C#N)=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c21	717412	QNJNNLXUYMEQFO-NRFANRHFSA-N	466.270	3.611	50	50	JHGA	
COc1ccc(N2C(N)=C(C#N)[C@H](c3ccc([N+](=O)[O-])s3)C3=C2CCCC3=O)c(OC)c1	12420037	QSNGOVBYLGRXQQ-HXUWFJFHSA-N	452.492	3.978	50	50	JHGA	
O=C1Nc2cccc(Br)c2/C1=N/NC(=O)c1cccc(OC(F)(F)C(F)F)c1	20457129	CLIDHILWAKIPNF-UHFFFAOYSA-N	460.181	3.772	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)cc3O)n2-c2ccccc2)cc1	2357667	OTJTXKYARWIFFP-AFUMVMLFSA-N	475.530	3.597	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cccc(C)c2)cc1	2532115	ZAPJDNSOAXQNOD-MUFRIFMGSA-N	467.529	3.736	50	50	JHGA	
O=C(N/N=C/c1c[nH]c2ccc(Br)cc12)C(=O)Nc1nnc(-c2ccccc2)s1	4209705	AVTKYWIRYNGIJO-LSHDLFTRSA-N	469.324	3.538	50	50	JHGA	
COc1ccc(OC)c([C@H]2C(C#N)=C(N)Oc3c2c(-c2cc(C)nn2C)nn3-c2ccccc2)c1	2791546	JFGKGVOJDCIUGC-QFIPXVFZSA-N	468.517	3.817	50	50	JHGA	
Cc1ccccc1NCC(=O)N/N=C\c1cc(Br)cc(I)c1O	16667476	VHJGEIIPZFCGSY-ZBKNUEDVSA-N	488.123	3.630	50	50	JHGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3ccc(Cl)cc3)c2)cc1	2518514	HCCWTJQXJPXFKA-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
O=C(N[C@H](C(=O)N/N=C/c1ccc(Cl)cc1Cl)c1n[nH]c(=O)c2ccccc12)c1ccccc1	13785399	HXTQGFHDPALTHP-HFLRGAGPSA-N	494.338	3.851	50	50	JHGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)cc2)cc1	4326753	ROWJRUKAZWBADD-WPWMEQJKSA-N	475.501	3.792	50	50	JHGA	
COC(=O)C1=C(C)NC(SCC(=O)c2ccc3c(c2)OCO3)=C(C#N)[C@@H]1c1cccs1	19852953	KFTHKOWIKLPWJD-HXUWFJFHSA-N	454.529	3.962	50	50	JHGA	biogenic,in-vitro
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(C)c3)cc2OC)cc1	25782200	ZXQRREVQPPRSTF-MUFRIFMGSA-N	489.528	3.502	50	50	JHGA	
O=C(NNC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)[C@@H]1Cc2ccccc2O1	726161878	XICDINLSOYRLQE-VIRINCGLSA-N	483.568	3.764	50	50	JHGA	
COC(=O)[C@H]1C(O)=NC(SCC(=O)Nc2cccc(OC)c2)=C(C#N)[C@@H]1c1ccc(OC)cc1	9088884	XOCNIVXSDPXVSR-LEWJYISDSA-N	481.530	3.654	50	50	JHGA	
N#CC1=C(N)N(c2cccc(F)c2)C2=C(C(=O)OC2)[C@@]12C(=O)N(Cc1ccccc1F)c1ccccc12	12375510	IQYIFBDUJRLMOG-NDEPHWFRSA-N	496.473	3.774	50	50	JHGA	
O=C(O)c1cccnc1S[C@@H]1CC(=O)N(c2ccc(OC(F)(F)[C@H](F)Cl)cc2)C1=O	19881510	BQGAFVMTLYKNCQ-PXAZEXFGSA-N	460.817	3.710	50	50	JHGA	
O=C(CCl)N[C@@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl	25758162	BOGKFWIHRWFAOM-VIFPVBQESA-N	454.004	3.787	50	50	JHGA	
O=C(Cn1c2ccccc2c(=O)c2ccccc21)N/N=C/c1cc([N+](=O)[O-])ccc1N1CCCC1	15018784	KJIUCSPMBCGXLU-JVWAILMASA-N	469.501	3.813	50	50	JHGA	
CCc1c(C(=O)NNC(=S)Nc2sc(C(=O)N(CC)CC)c(C)c2C(=O)OC)csc1C	16345810	BJHSTVGDHAUODP-UHFFFAOYSA-N	496.680	3.889	50	50	JHGA	
Cc1ccc2c(c1Br)[C@]1(C(=O)N2)C(C#N)=C(N)Oc2[nH]nc(-c3ccc(F)cc3)c21	717410	QNJNNLXUYMEQFO-OAQYLSRUSA-N	466.270	3.611	50	50	JHGA	
N#CC1=C(N)N(c2cccc(F)c2)C2=C(C(=O)OC2)[C@]12C(=O)N(Cc1ccccc1F)c1ccccc12	12375509	IQYIFBDUJRLMOG-MUUNZHRXSA-N	496.473	3.774	50	50	JHGA	
Cc1ccc(-n2c(SCC(=O)N/N=C/c3ccc(O)cc3O)nnc2-c2ccccc2)cc1	1474881	MZAVKLMMOGJHJY-AFUMVMLFSA-N	459.531	3.896	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1	2518529	LWRIYVCYIJWVOE-LGJNPRDNSA-N	469.856	3.796	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccc(Cl)cc1	4354892	VHGMBSZSNSLEJC-XODNFHPESA-N	483.883	3.587	50	50	JHGA	
N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)[C@@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12	12376683	IRQYNRRJDSAOOZ-NDEPHWFRSA-N	478.483	3.635	50	50	JHGA	biogenic
COc1ccc(C(=O)NN=C2C(=O)N(CN3CCCC[C@@H]3c3cccnc3)c3ccccc32)cc1OC	252677966	BWCLAZDZPKTQIT-JOCHJYFZSA-N	499.571	3.764	50	50	JHGA	
C[C@H](Oc1ccc(Br)cc1Cl)C(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1	12380729	QVSFYMBQBDVHKS-VIFPVBQESA-N	473.736	3.796	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2c(OC(=O)c3ccccc3)ccc3ccccc23)cc1	2532055	LQMFRTVLZHILDT-OCSSWDANSA-N	481.508	3.948	50	50	JHGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)sc2c1CC[C@@H](C)C2	4230310	LCNUMZFWMMKGAI-QQUGTJAQSA-N	492.941	3.700	50	50	JHGA	
N#CC1=C(N)N(c2cccc(F)c2)C2=C(C(=O)OC2)[C@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12	12377318	YAWLXNCZSHZASJ-MUUNZHRXSA-N	496.473	3.774	50	50	JHGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)cc1CN1CCOCC1	20602022	WCVVSTNCOYMPAA-SANMLTNESA-N	499.615	3.863	50	50	JHGA	
CC(C)(C)[Si](C)(C)O[C@@H]1C[C@]2(CCCO2)[C@@]2(CCCO2)[C@]2(CCCO2)[C@@]1(O)CCCO	169834166	BTYUJDBFPLUZAM-GKMGCJOJSA-N	456.696	3.932	50	50	JHGA	
O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1	2581517	QQBUJJXGDTYOLV-FSJBWODESA-N	457.895	3.633	50	50	JHGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2cc(Cl)ccc2O)cc1	4259447	JTTICXTXVPGUKU-DHRITJCHSA-N	450.882	3.695	50	50	JHGA	
N#C/C(=C\c1c[nH]nc1-c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	20530173	BKEJSTKXPCOMCV-FOWTUZBSSA-N	476.543	3.880	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/NC(=O)c2cnccn2)cc1OC	731202	RIJACNHRVXHKGP-CCVNUDIWSA-N	456.458	3.630	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)ccc1OC(=O)c1ccccc1	2597726	FHZNQBOCAFFNDZ-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
O=C(N/N=C/c1cc(Br)ccc1O)c1ccc(NS(=O)(=O)c2ccccc2)cc1	5344779	DSYLEWJZEBYZCL-LPYMAVHISA-N	474.336	3.719	50	50	JHGA	
C=CCc1cccc(/C=N/NC(=O)C(=O)Nc2sc3c(c2C(=O)OCC)CC[C@@H](C)C3)c1O	4258645	HKAJFHNHEYQPAD-AZRQGOPLSA-N	469.563	3.573	50	50	JHGA	
COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1	1207504	IGWGUNNBLIIWQN-WGOQTCKBSA-N	471.542	3.963	50	50	JHGA	
COC(=O)c1c(NC(=S)NNC(=O)CSCc2ccc(F)cc2)sc2c1CCCC2	20220646	JFBXGFRMWNCHIX-UHFFFAOYSA-N	467.613	3.804	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(Cl)c2C)ccc1OC(=O)c1ccccc1	4283020	QOQBBPMRGJJOSN-VULFUBBASA-N	465.893	3.965	50	50	JHGA	
CCCCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)cc2)cc1	4283078	IGCAFCIVWLJOEH-RDRPBHBLSA-N	473.529	3.965	50	50	JHGA	
C[C@@H]1Oc2ccccc2C=C1/C=N/NC(=O)[C@@H](CC1=CN[C@H]2C=CC=C[C@H]12)NC(=O)OC(C)(C)C	1772492572	NHFYHSLTEXUUAY-VFABYVHPSA-N	476.577	3.834	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccncc3)n2-c2ccc(C)cc2)cc1	1299192	FZLROXVKKRXVIP-CVKSISIWSA-N	458.547	3.889	50	50	JHGA	
COc1ccccc1NC(=O)C(=N\Nc1ccc(C)cc1[N+](=O)[O-])/C(C)=N/NC(=O)c1ccncc1	25573615	UNYBMKIKOOIRNV-HUWRSQIYSA-N	489.492	3.519	50	50	JHGA	
CCOc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Cl)cc4)c32)cc([N+](=O)[O-])c1O	36031996	FCHSDORHSKCATK-MRXNPFEDSA-N	453.842	3.961	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccnc3)n2-c2ccc(C)cc2)cc1	1246669	UZOZFSNHYREXGD-CVKSISIWSA-N	458.547	3.889	50	50	JHGA	
O=C(Oc1ccc(/C=N/NC(=O)[C@@H](O)c2ccccc2)cc1)c1ccccc1Br	731340	QUWDLVAGTYIUTI-PGLVWIQMSA-N	453.292	3.852	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2ccncc2)cc1	2543962	XTEXTDBHROHJPH-ZMOGYAJESA-N	454.280	3.836	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3)cc2OCC)cc1	4292468	DJZJNFPYQRZUPT-WPWMEQJKSA-N	475.501	3.792	50	50	JHGA	
COc1cc(/C=N\NC(=O)CNc2ccc(C)cc2)c(Br)c(Br)c1O	32603871	ISRLDJJLVNBOMR-WNFQYIGGSA-N	471.149	3.796	50	50	JHGA	
CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]21C	1772491887	VZKVPNVMKJHQHX-MJSOZGDOSA-N	488.577	3.689	50	50	JHGA	
O=C(CCl)N[C@@H]1CCCO[C@H]1C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)on2)CC1	1875386713	XEZZTSWOSONGSE-UTKZUKDTSA-N	466.365	3.750	50	50	JHGA	
Cc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1c(C)nn(-c2ccccc2)c1O	989890	ZLEHNVPEJRKECC-FOKLQQMPSA-N	457.328	3.795	50	50	JHGA	
O=C(N/N=C/c1ccccc1Br)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520273	DXZDYSFMQCVFSQ-ZVHZXABRSA-N	465.307	3.790	50	50	JHGA	
C=CCOc1ccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1	2903621	VTOFPVQFTCFMDG-NLRVBDNBSA-N	463.559	3.593	50	50	JHGA	
CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc(Cl)cc2)C(C#N)=C(SCC(N)=O)N1	1145028	CBLAMWBQZQVZLZ-OAQYLSRUSA-N	453.951	3.998	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccccn3)n2-c2ccc(C)cc2)cc1	9019416	MJWHXBAUUBQIKY-CVKSISIWSA-N	458.547	3.889	50	50	JHGA	
O=C(N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O)[C@H]1COc2cc3ccccc3cc2O1	12362607	QGAUCXOJTPDQCB-XTZWOAOXSA-N	472.251	3.506	50	50	JHGA	
O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1ccc(N2CCCC2=O)cc1	1226289	PCYSYVISJHGGFX-UFFVCSGVSA-N	481.144	3.808	50	50	JHGA	
COc1ccc(N([C@H](C)C(=O)N/N=C/c2ccccc2OCc2ccccc2)S(C)(=O)=O)cc1	6328113	UBMIPWHQMJOOEN-VKELSTCCSA-N	481.574	3.579	50	50	JHGA	
COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2ccc(C)cc2O)cc1OC	22077415	PGABLEZWNBPXOY-NOGIOGCUSA-N	459.502	3.639	50	50	JHGA	
CCN(CC)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1	245231453	CYLJMNPOJQPAMH-KPLDXPABSA-N	470.205	3.815	50	50	JHGA	
CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2O[Si](C(C)C)(C(C)C)O1	170009322	PEDMJTBGYAMVDO-NLWGTHIKSA-N	470.715	3.781	50	50	JHGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1cccc(OCc2ccccc2)c1	2542534	IMWCTDVITCRRBH-VULFUBBASA-N	466.335	3.908	50	50	JHGA	
COc1ccc(S(=O)(=O)N(CC(=O)NN=C2CCCCC2)c2cc(C)cc(C)c2)cc1OC	16269054	KLLTWJDDPACUML-UHFFFAOYSA-N	473.595	3.952	50	50	JHGA	
COC(=O)C1=C(C)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@H]1c1ccccc1F	20347762	VEWMYYFYJSTMFP-JOCHJYFZSA-N	451.523	3.744	50	50	JHGA	
C[C@H](C(=O)Nc1cccc2ccccc12)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239377489	OAKFRJMXKFBRNA-BRASZHOXSA-N	520.221	3.945	50	50	JHGA	
N#C/C(=C\c1cn(CC(=O)N2CCOCC2)c2ccccc12)C(=O)Nc1cccc(Br)c1	1175505	OUEVTYUNRNGNJN-SFQUDFHCSA-N	493.361	3.808	50	50	JHGA	
COc1ccccc1NC(=O)C(=O)N/N=C/c1ccc(OC(=O)c2ccccc2Br)cc1	2518721	CNOXHIZIRJDSCK-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
CN1CC=C2C(C#N)=C(/N=C(\S)Nc3ccccc3)C(C#N)(C#N)[C@@H](c3ccc(O)c(O)c3)[C@@H]2C1	33719731	JLMPUPAGKCHFQD-OFNKIYASSA-N	482.569	3.892	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)c(O)c3)n2-c2ccccc2)cc1	863875	LKFJOPYENSATSM-AFUMVMLFSA-N	475.530	3.597	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2cccc(C)c2)ccc1OC(=O)c1ccc(OC)cc1	43761116	ZHNPBYWVXJABFO-JVWAILMASA-N	475.501	3.710	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(Cl)c3)cc2)cc1	2542984	ZQDZLUWBPSCRNY-RWPZCVJISA-N	479.920	3.838	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(F)cc3)cc2OC)cc1	4354224	PKURLMVWXANXAQ-LQKURTRISA-N	493.491	3.931	50	50	JHGA	
CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccccc2O)c2ccc(C)cc2)cc1	14165649	XKXUZDGUQKONAV-LGUFXXKBSA-N	481.574	3.835	50	50	JHGA	
COc1ccccc1C(=O)NNC(=O)CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S	8763460	GWGMOWJJFLQKIN-NBVRZTHBSA-N	489.644	3.980	50	50	JHGA	
N#C/C(=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)c1nc2ncc(Br)cc2[nH]1	9805808	VKXIXBOXJRAMNQ-KPKJPENVSA-N	470.308	3.692	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C(\C)c3ccncc3)n2-c2ccccc2)cc1OC	8575148	IQMXZBYXIGUBCI-WPWMEQJKSA-N	488.573	3.979	50	50	JHGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C)c32)cc1COc1cc(F)ccc1[N+](=O)[O-]	1005632	PXWCJVONLBOJJP-HXUWFJFHSA-N	451.414	3.571	50	50	JHGA	
C[C@@H]1Oc2ccccc2C=C1/C=N/NC(=O)[C@@H](CC1=CN[C@H]2C=CC=C[C@@H]12)NC(=O)OC(C)(C)C	1772492570	NHFYHSLTEXUUAY-QBMOWDGKSA-N	476.577	3.834	50	50	JHGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)cc1	4331024	MLFCLCBAMLNCRZ-JVWAILMASA-N	475.501	3.574	50	50	JHGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)cc1OCc1ccccc1	4209852	QLUFXNBBFBLWCZ-CVKSISIWSA-N	487.541	3.882	50	50	JHGA	
CCOC(=O)[C@@H]1[C@H](C(=O)N/N=C\c2c[nH]c3ccccc23)[C@H]1C(=O)Nc1cccc(C(F)(F)F)c1	252427754	DWIBABBXSRBGGR-WDZXQJPNSA-N	486.450	3.701	50	50	JHGA	
COc1ccc(C2=Nc3ccc(Br)cc3[C@H](c3ccccc3)N2CC(=O)NN)cc1	860700	BLRGGQBYRILMHV-QFIPXVFZSA-N	465.351	3.931	50	50	JHGA	
CCN(CC)c1ccc(/C=N/NC(=O)COc2ccc(I)cc2)cc1	2902490	LDEXQOMUXOIIOU-FYJGNVAPSA-N	451.308	3.667	50	50	JHGA	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4259013	QMURDTQODVQTAU-ZMOGYAJESA-N	465.853	3.589	50	50	JHGA	
COc1cc2c3c(c1)[C@@]1(C(=O)N3C(C)(C)C[C@@H]2C)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	1114699	SAGQCJVOENWHFC-JGTBNHKDSA-N	469.497	3.806	50	50	JHGA	
COc1ccc(NC(=O)CCCCCN2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239309015	HDKVCJZGJJDNNW-GFBDQPOWSA-N	542.268	3.972	50	50	JHGA	
Cc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	695957	OAILHODFFSOJOM-JOCHJYFZSA-N	462.575	3.583	50	50	JHGA	
BrC[C@]12O[C@H]3CC[C@@H]4[C@H]3[C@@H]1[C@H]1[C@H]4[C@@]3(CBr)O[C@@H]4CC[C@H]5[C@H]2[C@@H]1[C@H]3[C@H]45	254826515	DXXPAKJRQFPFNI-VDRWCZOLSA-N	456.218	3.855	50	50	JHGA	
Cn1cnc(-c2ccc(C(=O)NNC(=O)c3ccc(CSc4nc5ccccc5[nH]4)cc3)cc2)n1	1875319579	IXUUCHMSFNZTLE-UHFFFAOYSA-N	483.557	3.726	50	50	JHGA	
Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(Br)c3)cc2)cc1	2532146	AJJQVJSJOJWAHO-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
COC(=O)C1=C(C)NC(SCC(=O)c2ccc3c(c2)OCO3)=C(C#N)[C@H]1c1cccs1	2863425	KFTHKOWIKLPWJD-FQEVSTJZSA-N	454.529	3.962	50	50	JHGA	biogenic,in-vitro
COc1ccc(C(=O)Nc2ccc(/C(C)=N/NC(=O)c3c(Br)c(C)nn3C)cc2)cc1	20294160	QEOKUCHZTLHRTG-DHRITJCHSA-N	484.354	3.906	50	50	JHGA	
CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1	101134697	FWDKXKMKRUDOMG-LJQANCHMSA-N	458.467	3.917	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1OC	4229995	HJVKVXQCGXSLMQ-MFKUBSTISA-N	483.546	3.586	50	50	JHGA	
Cc1cc(OCC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)c(C(C)C)cc1Br	4230171	LIIVOVASNHCQOS-AUEPDCJTSA-N	463.328	3.873	50	50	JHGA	
COc1cccc(/C(C)=N/NC(=O)c2ccccc2N(Cc2ccccc2)S(C)(=O)=O)c1	12343238	QVRFWMYZNZOQIW-XIEYBQDHSA-N	451.548	3.815	50	50	JHGA	
C/C(=N\NC(=O)CCC(=O)Nc1ccc(I)cc1C)c1ccc(F)cc1	23549732	OZDQAFHJYUIYCB-YDZHTSKRSA-N	467.282	3.998	50	50	JHGA	
COc1nn([C@@H](C)C(=O)N/N=C(\C)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1[N+](=O)[O-]	673274	MLQBAFISQNDRSE-XHCMJAMOSA-N	484.900	3.807	50	50	JHGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3ccc(Br)cc3)ccc2[C@H]1c1ccncc1	1857798489	JCOOPABKJLROKK-HXUWFJFHSA-N	484.331	3.830	50	50	JHGA	
CC(C)(C)C(=O)COC(=O)c1cccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)c1	239165041	NJAZHEUDJDHTJS-DFRWTBQISA-N	541.236	3.741	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccncc3)n2-c2ccc(OC)cc2)cc1	1293473	JHONUHJEPSYGGV-CVKSISIWSA-N	474.546	3.589	50	50	JHGA	
C[C@H](C(=O)Nc1cccc2ccccc12)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239377492	OAKFRJMXKFBRNA-IRRQVXSZSA-N	520.221	3.945	50	50	JHGA	
O=C(CCCC[C@H]1CCSS1)NCCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1	27646360	VDWFJOXRKJFJMP-IRXDYDNUSA-N	454.639	3.790	50	50	JHGA	in-vitro
C[C@@]1(C(=O)N/N=C/c2cccn2-c2cccc([N+](=O)[O-])c2)CC1(Br)Br	2090122	KYMTXBCLZOOIOY-OMPOGXFXSA-N	470.121	3.732	50	50	JHGA	
O=C(COc1ccc(Br)cc1Cl)NNC(=S)Nc1ccc(F)cc1F	2855477	SZJDAMBNKXKTAN-UHFFFAOYSA-N	450.692	3.777	50	50	JHGA	
COc1cc(/C=N/NC(=O)Cc2ccc(Br)c3ccccc23)cc([N+](=O)[O-])c1O	16133997	KCGZCFBKSXUETD-SSDVNMTOSA-N	458.268	3.918	50	50	JHGA	
CC(C)(C)C(=O)COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	238997446	AGTFSFCPOSPHMX-OOLZNYFQSA-N	541.236	3.741	50	50	JHGA	
CCCCCn1c(=O)c(C(=O)N/N=C/c2cc(OC)cc(OC)c2OC)c(O)c2ccccc21	2597766	BEXRUUMXHRSVOZ-CVKSISIWSA-N	467.522	3.687	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(Cl)cc3)cc2)cc1	2543081	RPPVBAYIKIOGDJ-RWPZCVJISA-N	479.920	3.838	50	50	JHGA	
CC(C)(C)[Si](C)(C)OCCN1CCN(S(=O)(=O)c2ccc(Br)c(F)c2)CC1	230556141	DBWUUXMWBZWIGS-UHFFFAOYSA-N	481.504	3.916	50	50	JHGA	
C=CCn1c(CNc2ccc(C)cc2)nnc1S[C@H](C)C(=O)N/N=C/c1ccc([N+](=O)[O-])s1	2744544	UJCMGGRJXIYKJR-AQXNZCSYSA-N	485.595	3.985	50	50	JHGA	
COc1cc(-c2n[nH]c3c2[C@H](c2c[nH]nc2-c2ccc(F)cc2)C(C#N)=C(N)O3)cc(OC)c1OC	718386	VSKDZEQXFHFLHD-IBGZPJMESA-N	488.479	3.850	50	50	JHGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc4ccccc4c3)c2[C@H]1c1cn(CC(N)=O)nc1-c1ccccc1	1113150	PIBDSVFELLJGOX-HSZRJFAPSA-N	487.523	3.797	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1	2570265	KBILLHRHMKONNB-RWPZCVJISA-N	479.920	3.838	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(CC)cc3)cc2OC)cc1	4326627	HAVVVSPWQPXZEA-OGLMXYFKSA-N	489.528	3.964	50	50	JHGA	
COc1c(Br)cc(Br)cc1/C=N\NC(=O)c1ccc([N+](=O)[O-])cc1	16666912	HSIDFYPBOGHCLJ-LSCVHKIXSA-N	457.078	3.892	50	50	JHGA	
O=C(CN1C(=O)/C(=N\NC(=O)c2ccccc2)c2cc(Br)ccc21)Nc1ccccc1	15774696	YIRRYPPSBIPLFQ-QLYXXIJNSA-N	477.318	3.569	50	50	JHGA	
O=c1n(-c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2[C@]23CCCC[C@@]12[C@H](Br)[C@H]3Br	101138243	WCVOZXOSMBWBIV-WYDAQNGTSA-N	493.199	3.554	50	50	JHGA	
CCOCCCNC(=S)NNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1ccc(C)c(C)c1)N2	2794353	SMMLMUQSGJILLV-FUHWJXTLSA-N	498.575	3.696	50	50	JHGA	
COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)CSCc1ccccc1Br	16345370	NWNJJJYYQFRNOC-UHFFFAOYSA-N	485.385	3.617	50	50	JHGA	
CC(C)C(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1	12292029	DLGOLFYBMREGJU-UHFFFAOYSA-N	453.351	3.537	50	50	JHGA	
Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNC(=O)c3ccccc3Cl)C2=O)cc1	13603299	GAJTYIRDUZCDDU-ATVHPVEESA-N	459.980	3.701	50	50	JHGA	
O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1	100227807	PDNCLFWZMMRDCA-QFIPXVFZSA-N	478.457	3.929	50	50	JHGA	
COc1ccc(-n2nnc(SCC(=O)N/N=C/c3ccc(OCc4ccccc4F)cc3)n2)cc1	720892	RYOGPQWKJPQCCB-VULFUBBASA-N	492.536	3.631	50	50	JHGA	
COc1ccc(CCNC(=S)NNC(=O)[C@@H](C)Sc2nc3ccccc3s2)cc1OC	2856262	HTQRESRSPUUIBZ-CYBMUJFWSA-N	476.649	3.532	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2cccc(C)c2)ccc1OC(=O)c1ccccc1Cl	4360081	SDWVCKGPMLUWKC-VULFUBBASA-N	465.893	3.965	50	50	JHGA	
COc1cc(Cl)cc(/C=N/NC(=O)/C(=C\c2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c1O	9425675	BVWXCCIXEYFYOI-IKRKAOFXSA-N	493.903	3.704	50	50	JHGA	
O=C(N/N=C/c1cc2ccccc2[nH]c1=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	2521893	DRAGGKYMIIMFAU-AFUMVMLFSA-N	480.933	3.746	50	50	JHGA	
COc1ccc(N2C(N)=C(C#N)[C@@H](c3ccc([N+](=O)[O-])s3)C3=C2CCCC3=O)c(OC)c1	12420034	QSNGOVBYLGRXQQ-FQEVSTJZSA-N	452.492	3.978	50	50	JHGA	
Cc1cc(C)cc(OCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2O)c1	95306634	MYGSNDDFIPSZCD-IFRROFPPSA-N	472.133	3.769	50	50	JHGA	
CC(C)(C)[Si](C)(C)O[C@@H]1[C@H]2O[C@H]3O[C@@H]([C@H]2OCc2ccccc2Br)[C@]2(CO2)[C@H]1O3	257355724	CFZDNWRQJZGLIU-RBQRFLOXSA-N	485.447	3.974	50	50	JHGA	
C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)c2ccoc2C)cc1	675797	OQBDOAZKOJBAOB-FOKLQQMPSA-N	458.316	3.799	50	50	JHGA	
COc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])ccc1OC(=O)/C=C/c1ccccc1	2521126	IHNVJSYRANVWGA-DLVCOAMMSA-N	475.457	3.751	50	50	JHGA	
COC(=O)c1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc32)cc1	1775976107	JLTBZBJAXDZXIS-QHCPKHFHSA-N	476.510	3.768	50	50	JHGA	
CSc1sc(C)cc1/C=N/NC(=O)[C@H](NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12	2934640	MFTYXIKHXLFDNC-ORBAKXMTSA-N	491.598	3.636	50	50	JHGA	
COc1ccc(/C(C)=N/NC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccccc2)cc1OC	23634784	GRZNTNQGCVSGGJ-LGUFXXKBSA-N	481.574	3.748	50	50	JHGA	
CC(=O)Nc1ccc(/C(C)=N\NC(=O)c2ccc(Cn3nc([N+](=O)[O-])c(Cl)c3C)o2)cc1	12649194	WIZOTEKQKNDOSE-KSEXSDGBSA-N	458.862	3.507	50	50	JHGA	
O=C1[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C(=O)N1c1cccc(C(F)(F)F)c1	139344818	JAFJTLMZCVSLGT-HKLHZYFVSA-N	467.079	3.988	50	50	JHGA	
O=C(NNC(=O)c1ccccc1)/C(=C\c1ccc(Br)cc1)NC(=O)c1ccccc1	2920821	CSZWRCOOPZOANB-HMMYKYKNSA-N	464.319	3.681	50	50	JHGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc32)cc1OC	1775975038	BTOMFVMTRPUTED-DEOSSOPVSA-N	478.526	3.998	50	50	JHGA	
O=C(NNc1ccc(-n2ccnc2)nn1)Nc1ccc(Nc2cccc(OC(F)(F)F)c2)cn1	1875319871	WQZDYXWYWAZCSF-UHFFFAOYSA-N	471.403	3.848	50	50	JHGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1)C(=O)Nc1ccccc1	4292851	TWQZUWDUNFTPAP-ZVHZXABRSA-N	466.291	3.757	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccc(OC)cc1	2529678	GNFMKCDXGBLDOH-MFKUBSTISA-N	463.446	3.985	50	50	JHGA	
CC(C)(C)C(=O)COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	238997445	AGTFSFCPOSPHMX-HPKFOSBRSA-N	541.236	3.741	50	50	JHGA	
O=C(CN1C(=O)[C@H]2[C@@H]3C[C@H](C[C@@H]3c3ccccc3)[C@H]2C1=O)O[C@@H](CCCl)C(=O)c1ccc(F)cc1	239159617	MLTAOUIQYIXOOB-ZQTBGFPGSA-N	497.950	3.974	50	50	JHGA	
COc1ccc(/C=N/NC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1COc1ccc([N+](=O)[O-])cc1	2102561	IGYJPBYSKMTMCA-ZVHZXABRSA-N	464.434	3.783	50	50	JHGA	
CC(C)COC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239121220	JNMFERJINNNLJQ-QOTCRHDVSA-N	570.278	3.604	50	50	JHGA	
CCN(CC)c1ccc(N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	245231454	CYLJMNPOJQPAMH-KWRZAIAESA-N	470.205	3.815	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Cl)ccc1OC(=O)c1ccccc1	2531390	WLOMDINOSPCGGZ-RWPZCVJISA-N	479.920	3.838	50	50	JHGA	
O=C(NN=Cc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cn2cc(Br)cn2)o1	245239992	NTZQMVXQJKADOR-UHFFFAOYSA-N	463.160	3.746	50	50	JHGA	
C=CCOc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(OCC)cc2)c1	4261191	NYIMJAZEDWKHKE-MTDXEUNCSA-N	486.528	3.991	50	50	JHGA	
Cc1ccc(OCC(=O)N/N=C/c2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1	1228136	UHGLIYFMLCOBRY-FBCYGCLPSA-N	487.104	3.663	50	50	JHGA	
COC(=O)c1c(NC(=S)NNC(=O)COc2ccccc2OC)sc(C)c1-c1ccccc1	20294087	IWJMZMVQWOLUDY-UHFFFAOYSA-N	485.587	3.915	50	50	JHGA	
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1Cn1nc(C)c([N+](=O)[O-])c1C	994787	NDLQGLGAHXPAMU-NRFANRHFSA-N	477.521	3.916	50	50	JHGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2cccn2C)nnc1-c1ccc(Br)cc1	1202812	INXNRODXQSHIHH-SSDVNMTOSA-N	473.400	3.865	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(O)cc3O)cc2OC)cc1	2542681	MLHLLRNQSJDADF-CVKSISIWSA-N	464.474	3.878	50	50	JHGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4210808	RHFBJEUONLGXSA-ZMOGYAJESA-N	453.838	3.997	50	50	JHGA	
COc1cc(OC)c([C@@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)cc1Br	752521	BTNAHGMAAQKKLX-QGZVFWFLSA-N	455.264	3.791	50	50	JHGA	
O=C(CCCC[C@@H]1CCSS1)NCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1	27646367	VDWFJOXRKJFJMP-IAGOWNOFSA-N	454.639	3.790	50	50	JHGA	in-vitro
COc1ccc(-c2n[nH]c3c2[C@H](c2cc4c(cc2Br)OCO4)C(C#N)=C(N)O3)cc1	4166681	KRJYZIDYWFODBD-QGZVFWFLSA-N	467.279	3.795	50	50	JHGA	
Cc1ccc(C(O)(C(=O)N/N=C2\C(=O)Nc3ccc(Br)cc32)c2ccc(C)cc2)cc1	8756007	YNQKPAGFUJTTCB-UHFFFAOYSA-N	478.346	3.774	50	50	JHGA	
CC(C)[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239339164	LTYWLGLMDCROQI-KCEBMORISA-N	620.132	3.978	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2cc(-c3c(OC)ccc4ccccc34)n[nH]2)cc(OC)c1OC(C)=O	945752	BFJBEHVVLBQVLV-MZJWZYIUSA-N	488.500	3.945	50	50	JHGA	
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)N/N=C/c1ccc(OC2CSC2)cc1	2305624	NWVKHQSNVVSPBO-MFKUBSTISA-N	481.599	3.526	50	50	JHGA	
CCOc1ccc([C@@H]2CC(=O)NC(SCC(=O)Nc3ccccc3[N+](=O)[O-])=C2C#N)cc1	12276876	XBGBDOBKKHPVJP-INIZCTEOSA-N	452.492	3.704	50	50	JHGA	
CN1CC=C2C(C#N)=C(/N=C(\S)Nc3ccccc3)C(C#N)(C#N)[C@@H](c3ccc(O)c(O)c3)[C@H]2C1	33719732	JLMPUPAGKCHFQD-REWPJTCUSA-N	482.569	3.892	50	50	JHGA	
O=C(COc1ccccc1[N+](=O)[O-])N/N=C/c1ccc(OC(=O)c2ccccc2Cl)cc1	2565241	KVTCJTNMEKYUSK-ZMOGYAJESA-N	453.838	3.997	50	50	JHGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)cc1	4282088	NZLOTEAHCVXNSF-JVWAILMASA-N	475.501	3.710	50	50	JHGA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)c1cccc([N+](=O)[O-])c1	239038492	DHQXNEIZIICWBM-BZDUYGCESA-N	606.223	3.917	50	50	JHGA	
O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O)Nc1cccc2ccccc12	239173681	OLDAKIMCQXIHKK-IXFQNSDBSA-N	520.221	3.946	50	50	JHGA	
Cc1cccc(N2C(N)=C(C#N)[C@]3(C(=O)N(Cc4ccccc4F)c4ccccc43)C3=C2COC3=O)c1	12462794	USDNAMPVQBGKBV-LJAQVGFWSA-N	492.510	3.944	50	50	JHGA	biogenic
CCO[Si](OCC)(OCC)c1ccc(-c2ccc([Si](OCC)(OCC)OCC)cc2)cc1	169747641	KENDGHJJHKCUNB-UHFFFAOYSA-N	478.734	3.864	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)ccc1OC(=O)/C=C/c1ccccc1	2521145	XYUVUWWOCGVBQJ-PHGNHDHESA-N	461.449	3.542	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1OC	2584774	WMHOUXBHQJIJFW-JFLMPSFJSA-N	494.500	3.713	50	50	JHGA	
O=C(N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1)C(=O)Nc1ccc(F)cc1	25584362	ROIVKBISUIPMOE-DHRITJCHSA-N	484.281	3.896	50	50	JHGA	
O=S(=O)(O)c1cc(N=C=S)ccc1/C=C\c1ccc(N=C=S)cc1S(=O)(=O)O	64624186	YSCNMFDFYJUPEF-UPHRSURJSA-N	454.532	3.819	50	50	JHGA	in-vitro
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccnc3)n2-c2ccccc2)cc1OC	1294028	VGAXRYBAYULBBJ-CVKSISIWSA-N	474.546	3.589	50	50	JHGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccs3)cc2)sc2c1CCCC2	4261301	HAMYCLGYJRPOQI-DHRITJCHSA-N	478.555	3.868	50	50	JHGA	
COC(=O)/C(C#N)=C\c1ccc([C@@H](c2ccc([N+](=O)[O-])cc2)c2ccc(/C=C(\C#N)C(=O)OC)[nH]2)[nH]1	1501041529	GCPHEQZFXPCBNU-UURZZXEXSA-N	485.456	3.591	50	50	JHGA	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cccc(F)c4)ccc32)cc1OC	1857799954	QEJWGNFKFIDCTB-QHCPKHFHSA-N	482.489	3.829	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C3\C(=O)Nc4ccccc43)n2-c2ccccc2)cc1	1474906	BXUOXHILEFUZLK-UHFFFAOYSA-N	484.541	3.508	50	50	JHGA	
O=C(N/N=C/c1ccc2c(c1)OCO2)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	2521920	XLOZTCKNBMOLDD-FSJBWODESA-N	457.895	3.633	50	50	JHGA	
O=C(N/N=C/c1ccccc1OCc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1	4209648	MEKNVUNLMFNRMA-MFKUBSTISA-N	457.515	3.873	50	50	JHGA	
COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@]21C(=O)N(Cc2ccccc2)c2ccccc21	12372298	SVBDVPQUTQVELW-VWLOTQADSA-N	457.511	3.762	50	50	JHGA	
CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1	13320750	QJKVYOVXVLIYPC-FOGHPNEFSA-N	487.025	3.855	50	50	JHGA	
O=C(N[C@@H](C(=O)N/N=C/c1ccc(Cl)cc1Cl)c1n[nH]c(=O)c2ccccc12)c1ccccc1	9065471	HXTQGFHDPALTHP-WYJRTQJISA-N	494.338	3.851	50	50	JHGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3F)cc2)sc2c1CCCC2	4261106	DVSGUABQBSIVPA-CCVNUDIWSA-N	490.516	3.946	50	50	JHGA	
O=C(NNC(=O)[C@H]1COc2ccccc2O1)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1	751047695	SMCTXWQXRSEYJE-PETUGJSASA-N	499.567	3.601	50	50	JHGA	
COc1ccc(O)c(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)c1	2521914	SINHTDDLJPKRQF-YDZHTSKRSA-N	459.911	3.619	50	50	JHGA	
Cc1ccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1	4282140	DAVPJEIQQCTFFB-DHRITJCHSA-N	479.880	3.898	50	50	JHGA	
COc1cc(/C=C(\C#N)C(=O)NCc2ccco2)c(Br)c(Br)c1O	2306771	QOENKXDFCOKTOB-BJMVGYQFSA-N	456.090	3.742	50	50	JHGA	
Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N/N=C/c3coc4ccccc4c3=O)cc2)cc1	2520133	LXGWQXUEHFLVBO-AFUMVMLFSA-N	461.499	3.666	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2)cc1	4302816	HUBACQZALBMTTD-MZJWZYIUSA-N	496.361	3.917	50	50	JHGA	
CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@@H]1O	169745295	BJZZQJFYKQPUGO-RCCFBDPRSA-N	469.618	3.749	50	50	JHGA	in-vitro
COc1cc(OC)c([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@H](c2ccccc2)C3)cc1OC	1440776	UQMLOQQHQODBOJ-NSYGIPOTSA-N	474.561	3.683	50	50	JHGA	
CCOC(=O)c1c2c(n(C)c1CBr)C(=O)C(=O)c1ccc(Br)cc1-2	2256986	DRQWUEGKSGOGBC-UHFFFAOYSA-N	455.102	3.905	50	50	JHGA	
O=C(CCCC[C@H]1CCSS1)NCCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1	27646374	VDWFJOXRKJFJMP-DLBZAZTESA-N	454.639	3.790	50	50	JHGA	in-vitro
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)cc2OC)cc1	2531881	IJBHHGJXIXRGOA-MFKUBSTISA-N	463.446	3.985	50	50	JHGA	
O=C(CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1ccccc1	239402940	RIBGKFHYHUNELX-DNLMCPORSA-N	512.242	3.963	50	50	JHGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)c(OC)c2)cc1	2543338	MCDGXFNFCKJBPI-ZZTXFNBYSA-N	471.513	3.965	50	50	JHGA	
COc1ccc(NC(=S)NNC(=O)CSCc2ccccc2Br)cc1OC	2851850	TYYQGMMPVPTWJM-UHFFFAOYSA-N	470.414	3.717	50	50	JHGA	
CCCCC(=O)Nc1ccc(C(=O)NNC(=S)NC(=O)c2ccc(C)c(Br)c2)cc1	2886367	SNOGVZZTKXOEJI-UHFFFAOYSA-N	491.411	3.836	50	50	JHGA	
Cc1n[nH]c2c1[C@@]1(C(=O)N3c4c(cc(OC(=O)c5ccccc5)cc41)[C@@H](C)CC3(C)C)C(C#N)=C(N)O2	9846914	IAMLKABNJQRNGV-POXGOYDTSA-N	495.539	3.942	50	50	JHGA	
O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccccc21)c1cc(Br)ccc1O	821861	DYPZQKLVHSUZRJ-GFMRDNFCSA-N	450.292	3.836	50	50	JHGA	
O=C(N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1)c1ccncc1	3085067	DBCRCUCTWQTSHQ-YDZHTSKRSA-N	471.254	3.669	50	50	JHGA	
O=C1c2ccccc2C(=O)c2nn(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)nc21	100692127	XONJZGJIDPJWQA-UHFFFAOYSA-N	474.460	3.994	50	50	JHGA	
Cc1ccc2cc(/C=N/NC(=O)CNC(=O)c3cccc(Br)c3)c(Cl)nc2c1	2532000	SOBIBIQANRHYEV-YSURURNPSA-N	459.731	3.839	50	50	JHGA	
O=C(N/N=C/c1c(SCc2ccccc2)nc2ccccn2c1=O)c1ccc([N+](=O)[O-])cc1	3093425	LNWSKFKKFYBFRV-ZVHZXABRSA-N	459.487	3.659	50	50	JHGA	
CCOc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	1058256	QIASHYHZBOLTFY-HSZRJFAPSA-N	492.601	3.674	50	50	JHGA	
COc1cc(/C=N/NC(=O)/C(=C\C=C\c2ccccc2)NC(=O)c2ccccc2)cc(OC)c1O	2906365	ZCQLIGYVFAHACI-NAKTZSEBSA-N	471.513	3.887	50	50	JHGA	
COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc(Br)cc4)c32)cc1	16293209	SZCAXBJSOFIELR-INIZCTEOSA-N	451.280	3.844	50	50	JHGA	
COc1ccc(O)c(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)c1	694848	SDNZCKMPIMUNBK-MFKUBSTISA-N	459.531	3.891	50	50	JHGA	
CCC[C@@H]1C[C@H]([C@H](C)C[C@H](C)[C@]2(O)C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[C@H]2C)OO1	2332926174	CVUDSPNWAWFFKI-PDOVBTCESA-N	456.583	3.697	50	50	JHGA	
C[C@@H](Cn1cc(Br)cn1)C(=O)NNC(=O)c1cccc(COc2ccc(Cl)cc2)c1	2785097	OFMJMNULGHIJHC-AWEZNQCLSA-N	491.773	3.975	50	50	JHGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@]12C(=O)Nc1ccc(Br)cc12	3682919	FOSQNDUCFPMTQV-NPMABZOXSA-N	462.303	3.764	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)c(Cl)c2)ccc1OC(=O)c1ccccc1	4259916	VCUPJSIOAWNNDP-VULFUBBASA-N	465.893	3.965	50	50	JHGA	
N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1F	12376887	OUNPVPQRKHNXPR-QHCPKHFHSA-N	468.492	3.703	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2cc(-c3ccc(Br)s3)n[nH]2)cc(OC)c1OC	868068	AMCWXXPPCDDXIW-AWQFTUOYSA-N	465.329	3.690	50	50	JHGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc(OCc2ccccc2)cc1	2544328	ORFJJHPEAWKYEB-VULFUBBASA-N	466.335	3.908	50	50	JHGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c1	2553296	FCMWNSUPKGAZHG-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccccc3[N+](=O)[O-])cc2OC)cc1	4354152	UEWHLPFZDTZXPB-CVKSISIWSA-N	493.472	3.750	50	50	JHGA	
Cn1cc([C@H]2C(C#N)=C(N)N(c3ccc(Cl)cc3[N+](=O)[O-])C3=C2C(=O)CC(C)(C)C3)cn1	8456203	ZCSLCIUSHMPUDC-IBGZPJMESA-N	452.902	3.923	50	50	JHGA	
COc1ccc([C@@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1CN1CCOCC1	20602010	DTXWSBGRIGZGRZ-AREMUKBSSA-N	488.563	3.971	50	50	JHGA	
COc1ccc(/C=N\NC(=O)c2ccc(Br)cc2)cc1I	32109909	WXBUOPZJFVJPPU-NVMNQCDNSA-N	459.081	3.826	50	50	JHGA	
COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)[C@H]1c1ccccc1F	9110463	JKYVHKPNNRFOAZ-UXHICEINSA-N	487.940	3.897	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C3\C(=O)Nc4ccccc43)n2-c2ccc(C)cc2)cc1	18148715	JWFAKRYWNVNUKF-UHFFFAOYSA-N	498.568	3.816	50	50	JHGA	
COc1ccc(Br)cc1[C@H]1C(C#N)=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c21	4167831	IKCFWCXMCXJJQK-KRWDZBQOSA-N	467.279	3.795	50	50	JHGA	
COc1cc([C@H]2CC(=O)NC(SCC(=O)Nc3ccc(Br)cc3)=C2C#N)ccc1O	9011969	XJZKXFTUJWSPOB-OAHLLOKOSA-N	488.363	3.874	50	50	JHGA	
CCN(CC)c1ccc(/C=N/NC(=O)CSc2nnc(-c3ccccc3)n2CC)c(O)c1	863940	FQIWQFCPWPFLOL-BUVRLJJBSA-N	452.584	3.759	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3C)cc2OC)cc1	2542861	NXERVIZLSCWHKE-JVWAILMASA-N	475.501	3.710	50	50	JHGA	
CSc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccc(C)cc43)C3=C2CC(C)(C)CC3=O)s1	12462560	ZRTUUDMQPZUJBY-QHCPKHFHSA-N	478.603	3.616	50	50	JHGA	
COc1ccc(/C(C)=N\NC(=O)COc2ccc(Cl)cc2Br)cc1[N+](=O)[O-]	23549810	KEHWFSAATUACAQ-JMIUGGIZSA-N	456.680	3.939	50	50	JHGA	
COc1ccc(OC)c(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1	4260518	BUNOIAVPDYERLS-VULFUBBASA-N	480.908	3.698	50	50	JHGA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@H]3[C@@H](Br)[C@@H](Br)[C@H]31)C2	254354245	QLKUDAZHTILURQ-MIHHTORMSA-N	499.247	3.637	50	50	JHGA	
C=CCN1C(=O)/C(=N\NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2cc(Br)ccc21	1192115	JILACUDWHZULGX-PGMHBOJBSA-N	463.675	3.677	50	50	JHGA	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(N)=C(C#N)[C@@H]2c1ccc(Cl)cc1	2229120	ZBRKFELTANBJQS-NRFANRHFSA-N	482.993	3.928	50	50	JHGA	
C/C(=N\NC(=O)c1c([N+](=O)[O-])c(C)nn1C)c1ccc(NC(=O)c2ccc(Cl)s2)cc1	8456122	XJBATGWHFYFQQM-LSHDLFTRSA-N	460.903	3.758	50	50	JHGA	
COC(=O)COc1cc(Br)c(/C=C(/C#N)c2nc3ccc(OC)cc3[nH]2)cc1OC	12393067	UUYOJVYTZAMQCY-MLPAPPSSSA-N	472.295	3.959	50	50	JHGA	
N#C/C(=C/c1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	20530206	SKXGNFOJESOCSA-CYVLTUHYSA-N	469.526	3.732	50	50	JHGA	
CCCc1n[nH]c2c1[C@H](c1ccc(OCc3ccc(C(=O)OC)o3)c(OC)c1)C(C#N)=C(N)O2	1131390	HAGHQLPHFDMRGU-HXUWFJFHSA-N	464.478	3.548	50	50	JHGA	
O=C(CNC(=O)c1ccccc1I)N/N=C/c1cccc(Oc2ccccc2)c1	2553671	YKRCYNVEADTHKP-AFUMVMLFSA-N	499.308	3.964	50	50	JHGA	
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)c1	4282143	CXMBXNUWYCOBJJ-AFUMVMLFSA-N	450.882	3.690	50	50	JHGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1OC	4282268	PDRWLFWVJLYVSA-VULFUBBASA-N	480.908	3.698	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccnc3)n2-c2ccc(OC)cc2)cc1	1302482	HGSICRBOCBLIRV-CVKSISIWSA-N	474.546	3.589	50	50	JHGA	
O=C(N/N=C/c1coc2ccccc2c1=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	2520114	LSBJFSFEINJJSY-UVHMKAGCSA-N	488.887	3.788	50	50	JHGA	
O=C(CCCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc([N+](=O)[O-])cc1	16701346	CYCDYEXNJUQFAY-MUPYBJATSA-N	482.497	3.834	50	50	JHGA	
COc1ccc(CNC(=O)/C(C#N)=C\c2cc(I)c(OC)c(OC)c2)cc1	6645146	UPNOCMDVYMBNBV-NVNXTCNLSA-N	478.286	3.540	50	50	JHGA	
O=C(N[C@H](C(=O)NN=Cc1ccccc1Cl)c1nnc(O)c2ccccc12)c1ccccc1	252679237	JVUIUUSXYKVIGM-NRFANRHFSA-N	459.893	3.610	50	50	JHGA	
O=C(COC(=O)c1ccccc1N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)c1cccc([N+](=O)[O-])c1	239038493	DHQXNEIZIICWBM-IGQFXSRTSA-N	606.223	3.917	50	50	JHGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1ccc([N+](=O)[O-])c(Cl)c1	4229679	QBLFDURXHOZOPF-GZIVZEMBSA-N	451.291	3.996	50	50	JHGA	
COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cccc(F)c2)=C(C#N)[C@H]1c1ccccc1Cl	1151888	QNNKXHTYSOMHFQ-RTBURBONSA-N	473.913	3.589	50	50	JHGA	
O=C(O)COc1ccccc1/C=N/NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1	1475103	GOQNNQMJCNFWRK-CVKSISIWSA-N	487.541	3.640	50	50	JHGA	
COc1ccc2c(c1)CCC/C2=N\NC(=O)CN(c1ccccc1)S(=O)(=O)c1ccccc1	15162610	MODARFMXBOQRBF-SHHOIMCASA-N	463.559	3.747	50	50	JHGA	
COC(=O)[C@@]12C(=O)[C@H]3[C@H]4[C@@H]5CC[C@H](Br)[C@@H]5[C@H]1[C@H]4[C@@H]1[C@@H]2[C@@H]2CC[C@@H](Br)[C@H]2[C@@H]31	254415820	BOWBYLVCHPOQNM-TYJKHNQPSA-N	484.228	3.676	50	50	JHGA	
CCOc1cc(/C=N\NC(=O)c2ccc(Br)cc2)cc(I)c1O	32565732	GMRQVHNLEOLTLM-OCKHKDLRSA-N	489.107	3.922	50	50	JHGA	
CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	1772491886	VZKVPNVMKJHQHX-HHLGFVQISA-N	488.577	3.689	50	50	JHGA	
Cc1n[nH]c2c1[C@]1(C(=O)N3c4c(cc(OC(=O)c5ccccc5)cc41)[C@H](C)CC3(C)C)C(C#N)=C(N)O2	9846917	IAMLKABNJQRNGV-GMYLUUGSSA-N	495.539	3.942	50	50	JHGA	
N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)[C@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12	12376678	HXEKQQBRGZGZTL-MUUNZHRXSA-N	478.483	3.635	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)/C(=C\c2ccc(OC)cc2)NC(=O)c2ccccc2)ccc1O	22023153	XBBCQSJZNJDZHU-UGHSTWDOSA-N	459.502	3.721	50	50	JHGA	biogenic
CCOC(=O)c1c(C)n(C)c2ccc(OCC(=O)NN=Cc3ccc(Br)cc3)cc12	252680251	YAPFBHJDXWUWSP-UHFFFAOYSA-N	472.339	3.955	50	50	JHGA	
Cc1ccccc1C(=O)Oc1ccc(/C=N/NC(=O)C(=O)Nc2nnc(-c3ccccc3)s2)cc1	4259566	NTABIURTINYKSM-CVKSISIWSA-N	485.525	3.822	50	50	JHGA	
O=C(Cc1ccc2ccccc2c1)NNC(=O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1	917196425	QPDUPIKIQJAFHJ-UHFFFAOYSA-N	499.592	3.591	50	50	JHGA	
COc1ccc([C@H]2C(C#N)=C(N)N(N(C)C)C3=C2C(=O)C[C@@H](c2ccccc2)C3)c(OC)c1OC	1440718	SPSNXSCLTNGKJF-SBUREZEXSA-N	474.561	3.683	50	50	JHGA	
N#C/C(=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)S(=O)(=O)c1ccc(Br)cc1	2843125	JDVIOQPBRGJDTK-WOJGMQOQSA-N	493.360	3.695	50	50	JHGA	
O=C(N/N=C/c1c(Br)cc(Br)c(O)c1Br)c1cccnc1	793824	WUCSWFHDJCAHCM-NGYBGAFCSA-N	477.938	3.839	50	50	JHGA	
COc1cc(NC(=S)NNC(=O)c2cc(-c3ccncc3)nc3ccccc23)cc(OC)c1	1120452	HEWYBOVIFQOLFZ-UHFFFAOYSA-N	459.531	3.945	50	50	JHGA	
N#CC1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@]12C(=O)Nc1ccc(Br)cc12	3682920	FOSQNDUCFPMTQV-JCQPUDPBSA-N	462.303	3.764	50	50	JHGA	
CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(OCC)cc3)cc2)cc1	4330144	PTFFDUPDNSXAAM-STBIYBPSSA-N	489.528	3.583	50	50	JHGA	
O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1ccccc1	8763450	NZQGGFSUMFOYMC-SAPNQHFASA-N	459.618	3.971	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)cc2)cc1OC	2542721	ZAAXHZAJNBXLND-CCVNUDIWSA-N	481.936	3.816	50	50	JHGA	
Cc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	695956	OAILHODFFSOJOM-QFIPXVFZSA-N	462.575	3.583	50	50	JHGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)c1	2544241	IHXIBYGPJCZZBN-VULFUBBASA-N	481.892	3.665	50	50	JHGA	
O=C(N/N=C/c1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C(=O)NC1CCCCC1	4283065	VOEDBHGNCMMHRS-MZJWZYIUSA-N	460.456	3.857	50	50	JHGA	
CCc1cccc(CC)c1NC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239046675	FWWDYSTTZBLGKL-WILKKADYSA-N	512.242	3.528	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3cccc(O)c3)n2-c2ccccc2)cc1OC	1475079	SQMQAFVEEPEKTG-CVKSISIWSA-N	489.557	3.900	50	50	JHGA	
COc1ccc(NC(=S)NNC(=O)c2ccc(COc3ccc([N+](=O)[O-])c(C)c3)o2)c(OC)c1	2794753	GEJVJZDRPXPNRM-UHFFFAOYSA-N	486.506	3.724	50	50	JHGA	
N#C/C(=C\c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1)c1nc2ncc(Br)cc2[nH]1	15659036	INDGEAIYMFFNLA-VZUCSPMQSA-N	460.247	3.928	50	50	JHGA	
Cc1cc(Br)c(OCC(=O)N/N=C2\C(=O)Nc3c(C)cccc32)c(Br)c1	16134166	GZSZQWAUYHPAKE-UHFFFAOYSA-N	481.144	3.680	50	50	JHGA	
CCCc1cc(C(=O)OC)c(NC(=O)/C(C#N)=C/c2ccc(OCCN3CCOCC3)cc2)s1	20572762	XHNYIHCXXDWKFZ-XDJHFCHBSA-N	483.590	3.744	50	50	JHGA	
C[C@H](C(=O)Nc1ccc(Br)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	238997291	ADEPZDVNYJFUGJ-LYZDCOGGSA-N	549.057	3.554	50	50	JHGA	
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccccc1	4366196	YZNNOJLNRSUNBQ-JZCUADNKSA-N	463.446	3.740	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](C)Oc3ccc([N+](=O)[O-])cc3)cc2)cc1OC	4347328	LBUSECCJUKGOQA-KSXCTLEASA-N	493.472	3.749	50	50	JHGA	
CC(C)Sc1nnc(N2C(N)=C(C#N)[C@@]3(C(=O)Nc4ccc(F)cc43)C3=C2CCCC3=O)s1	12401673	DZSDGLVFWPKSGZ-JOCHJYFZSA-N	482.566	3.589	50	50	JHGA	
COc1cc(/C=N/NC(=O)Cc2nnc(N)s2)ccc1OCc1ccc(Cl)cc1Cl	1203451	VWELLWOJZMVTLR-NUGSKGIGSA-N	466.350	3.708	50	50	JHGA	
CCCOC(=O)c1ccc(N2C(=O)[C@H]3C[C@H](Br)[C@@H](Br)C[C@H]3C2=O)cc1	169618400	FEUHBYAIDMTQBZ-XGUBFFRZSA-N	473.161	3.680	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)COc3ccc(F)cc3)cc2OC)cc1	2519895	XGBPYOXJLCOALT-VULFUBBASA-N	452.438	3.591	50	50	JHGA	
Cc1cccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3cccc(Br)c3)cc2)c1	2542932	IQFFENPWVRDWCH-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
Cc1ccc(S(=O)(=O)NCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2cccc(C)c2)cc1	19800632	NYTDHUYLGSWGIH-JVWAILMASA-N	487.585	3.585	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@@H](O)c3ccccc3)cc2OC)cc1	4303120	MFFXIMMOPBMXEY-VNSNFZHPSA-N	462.502	3.887	50	50	JHGA	
CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NNC(=O)c1ccc2c(c1)OCO2	20168674	MZKJVSYNENKKMT-UHFFFAOYSA-N	483.571	3.876	50	50	JHGA	
O=C(N/N=C1\C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21)c1ccc([N+](=O)[O-])cc1Cl	25783144	SDHTYSMQOZAPHU-GFMRDNFCSA-N	479.836	3.837	50	50	JHGA	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@H](Cl)C[C@@]21C	256990043	YNNURTVKPVJVEI-YUSFRPNYSA-N	455.378	3.736	50	50	JHGA	in-vitro
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1	4261232	PNFQHMADEGJEDT-GNFMVLDJSA-N	457.486	3.793	50	50	JHGA	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1Cn1nc(C)c([N+](=O)[O-])c1C	994788	NDLQGLGAHXPAMU-OAQYLSRUSA-N	477.521	3.916	50	50	JHGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)c1	2553779	MJMAJPSWGZRLLB-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
COc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4260374	OKFZCOYNWKVHHE-AFUMVMLFSA-N	495.333	3.799	50	50	JHGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2ccc(F)cc2)cc1	4209693	WADRSGBXGMBUAP-JFLMPSFJSA-N	457.465	3.776	50	50	JHGA	
COc1ccc(C(=O)NCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1	4355511	UFZGHQASGVTIQN-MUFRIFMGSA-N	467.529	3.736	50	50	JHGA	
C/C(=N\NC(=O)c1c(Cl)cnn1C)c1ccc(NC(=O)c2ccc(Br)o2)cc1	8453635	CRQCRLRUZREYKY-AUEPDCJTSA-N	464.707	3.835	50	50	JHGA	
COC(=O)c1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cccc(F)c4)ccc32)cc1	1857799503	GYIHNZMFHDIPBZ-JOCHJYFZSA-N	480.473	3.598	50	50	JHGA	
N#CC1=C(N)N(c2cccnc2Cl)C2=C(C(=O)CCC2)[C@H]1c1cc(CN2CCOCC2)cs1	12428595	QTQLARYSAHSPOJ-OAQYLSRUSA-N	482.009	3.933	50	50	JHGA	
CCCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1	239222073	UHYUGFZZQCOSEF-FFRIZKCHSA-N	499.199	3.926	50	50	JHGA	
COc1ccc(Cl)cc1N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239309732	HURKDGJKHYMIHD-CQSLXQFASA-N	463.553	3.631	50	50	JHGA	
COc1cccc([C@H]2C(C#N)=C(N)Oc3c2c(-c2cc(C)nn2C)nn3-c2ccccc2)c1OC	2791846	OAGBUJSWEYVKRB-NRFANRHFSA-N	468.517	3.817	50	50	JHGA	
O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cc(Br)ccc1F	19800728	RHFDUPBWNBOULN-WYMPLXKRSA-N	467.770	3.510	50	50	JHGA	
CCOC(=O)c1c(NC(=O)C(=O)N/N=C/c2cccc(Br)c2)sc2c1CC[C@@H](C)C2	4260615	YKPDWNRBZCFJNU-MIDUAYCOSA-N	492.395	3.901	50	50	JHGA	
Cc1ccc(Sc2nc3ccccn3c(=O)c2/C=N/NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	19833290	AZGMQZKSRXLAMN-ZVHZXABRSA-N	459.487	3.826	50	50	JHGA	
CO[Si](c1ccccc1)(c1ccccc1)[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169818966	ZZINNAXJIJEKJI-UHFFFAOYSA-N	472.736	3.642	50	50	JHGA	
COC(=O)[C@](O)([C@H](Cl)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F	8455713	NGHHGEJAMKZNMY-LDYMZIIASA-N	461.664	3.737	50	50	JHGA	
CC(C)COC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239412558	SVUJUPXKXPYYLF-IKIFYQGPSA-N	499.199	3.782	50	50	JHGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)C(=O)Nc3ccc(Br)cc3)c2)cc1	2518710	BFMLZISGMMXGSO-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccc(Cl)cc2)ccc1OC(=O)c1ccccc1	4282266	FPIRTYRXKWOGCE-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
COC(=O)[C@@](O)([C@@H](Cl)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F	8455714	NGHHGEJAMKZNMY-KWQFWETISA-N	461.664	3.737	50	50	JHGA	
CC(=NNC(=O)CSc1nnc(-c2cccc(Br)c2)n1C)c1ccc([N+](=O)[O-])cc1	245240795	SXHYKXLQBWHTRC-UHFFFAOYSA-N	489.355	3.785	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2C)ccc1OC(=O)/C=C/c1ccccc1	2542924	FIYOVVNIRCPPOI-KHKLFDIVSA-N	471.513	3.503	50	50	JHGA	
Cc1cccc(N2C(N)=C(C#N)[C@]3(C(=O)N(Cc4cccc(F)c4)c4ccccc43)C3=C2COC3=O)c1	12462792	UFKCSJPAICBNAR-LJAQVGFWSA-N	492.510	3.944	50	50	JHGA	biogenic
Cc1ccc(C(=O)N/N=C2\C(=N)O[C@@H](c3cccc([N+](=O)[O-])c3)\C2=N/NC(=O)c2ccc(C)cc2)cc1	25585400	ATEKSUVLVDYAMA-VYJIDLBPSA-N	498.499	3.832	50	50	JHGA	
C=CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1ccc(Br)cc1	2506379	IDOYYHAPDQFQPH-SRZZPIQSSA-N	481.144	3.865	50	50	JHGA	
O=C(Oc1ccc(Br)cc1/C=N/NC(=O)c1ccc(O)cc1O)c1ccccc1	2543796	FLFSFXVMWDYGPN-FSJBWODESA-N	455.264	3.843	50	50	JHGA	
COc1ccc(N2C(N)=C(C#N)[C@H](c3ccc([N+](=O)[O-])s3)C3=C2CCCC3=O)c([N+](=O)[O-])c1	12420092	LPTBIGHKTYETPD-LJQANCHMSA-N	467.463	3.878	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccc(OC)cc3)cc2)cc1	4335746	GPPYRGZJAPSDDG-STBIYBPSSA-N	489.528	3.583	50	50	JHGA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](n1c(=O)n3n(c1=O)[C@H]1C=C[C@H]3[C@@H]3[C@H](Br)[C@@H](Br)[C@@H]13)C2	254354248	QLKUDAZHTILURQ-SEMWBSHDSA-N	499.247	3.637	50	50	JHGA	
O=C(NNC(=O)c1ccc2ccccc2c1)c1cccc(S(=O)(=O)N2CCc3ccccc32)c1	918111977	KMPRXFTXIFMIIH-UHFFFAOYSA-N	471.538	3.666	50	50	JHGA	
O=C(N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1Cl)c1cnccn1	2543892	DVBLKKYVLSPNFY-YSURURNPSA-N	459.687	3.876	50	50	JHGA	
CCC(C(=O)N/N=C/c1cccc(Br)c1)C(=O)N/N=C/c1cccc(Br)c1	39959620	JKUKCIXDGHJPFN-LCHFAGMQSA-N	494.187	3.838	50	50	JHGA	
CC(C)C[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239434023	YXDAJQSJJCZMDB-GQNLRQNYSA-N	555.263	3.605	50	50	JHGA	
O=C(N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	4261092	IPDYHWGGELYYOT-ZMOGYAJESA-N	465.853	3.589	50	50	JHGA	
N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)OC2)[C@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12	12376682	IRQYNRRJDSAOOZ-MUUNZHRXSA-N	478.483	3.635	50	50	JHGA	biogenic
C=C[Si]1(C)O[Si@@](C)(c2ccccc2)O[Si](C)(c2ccccc2)O[Si@](C)(c2ccccc2)O1	1857666277	QNKCRSXLLWPWQD-FHNRXJKPSA-N	494.844	3.801	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(C)cc2)ccc1OC(=O)c1ccc(OC)cc1	2543774	KXXHXLNNIMZJEX-JVWAILMASA-N	475.501	3.710	50	50	JHGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	4229835	NKDUSCAEURBJCY-ZMOGYAJESA-N	453.838	3.997	50	50	JHGA	
COc1ccccc1/C=N/NC(=O)C(=O)Nc1ccccc1C(=O)Nc1ccc(Cl)cc1	4282539	YWILKTMOZHZZLH-AFUMVMLFSA-N	450.882	3.690	50	50	JHGA	
O=C(CCCCCN1C(=O)/C(=C\c2cccs2)SC1=S)NNC(=O)c1cccc(O)c1	8763456	VJLTUDLKZYACEH-GHRIWEEISA-N	475.617	3.677	50	50	JHGA	
COc1cc([N+](=O)[O-])ccc1NC(=S)NNC(=O)[C@H](C)Sc1nc2ccccc2s1	12380735	PPOAXZCGDYXBQY-JTQLQIEISA-N	463.566	3.712	50	50	JHGA	
CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3cccc(Cl)c3)c3ccccc23)C1	13320741	FRZRJLPMHOLKAB-FOGHPNEFSA-N	487.025	3.855	50	50	JHGA	
COC(=O)C1=C(C)NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@@H]1c1ccccc1F	20347761	VEWMYYFYJSTMFP-QFIPXVFZSA-N	451.523	3.744	50	50	JHGA	
O=C(N/N=C/c1c(Br)cc(Br)c(O)c1Br)c1ccccn1	829873	SNUOENINCADVDR-NGYBGAFCSA-N	477.938	3.839	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccncc3)n2-c2ccccc2)cc1OC	1248916	KNEGZAOLLRJSOB-CVKSISIWSA-N	474.546	3.589	50	50	JHGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(OC(=O)c2ccco2)cc1	4330867	FYVRIWWUPISZPS-OPEKNORGSA-N	460.273	3.686	50	50	JHGA	
N#CC1=C(N)Oc2[nH]nc(-c3ccc4c(c3)OCO4)c2[C@@H]1c1ccc(F)c(Br)c1	985159	JQEGDEPPNJHIAD-MRXNPFEDSA-N	455.243	3.925	50	50	JHGA	
CC[C@H](C)c1ccc(OCC(=O)NNC(=O)c2ccc(OC)c(I)c2)cc1	2867189	FOECNTXHXQUQSB-ZDUSSCGKSA-N	482.318	3.653	50	50	JHGA	
COC(=O)COc1cc(Br)c(/C=C(/C#N)C(=O)Nc2ccc(OC)cc2)cc1OC	6645307	DESYCUZRGIPLDC-ZSOIEALJSA-N	475.295	3.564	50	50	JHGA	
CCOc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CC(C)(C)C3)cc1	1058255	QIASHYHZBOLTFY-QHCPKHFHSA-N	492.601	3.674	50	50	JHGA	
N#CC1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)OC2)[C@@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12	12377309	PVBTVKQYUMWDEJ-NDEPHWFRSA-N	496.473	3.774	50	50	JHGA	biogenic
C[C@H](C(=O)Nc1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O	238997289	ADEPZDVNYJFUGJ-AFXLEZPWSA-N	549.057	3.554	50	50	JHGA	
C[C@]12C[C@H](Br)[C@@H](Br)C[C@H]1N2S(=O)(=O)c1ccc(Br)cc1	104279793	XWPWDJLWZFBLCO-CTPRQJLNSA-N	488.039	3.902	50	50	JHGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(Cl)cc3)c(OC)c2)c1	4302347	HJCXUOJLTXDJAW-VULFUBBASA-N	481.892	3.665	50	50	JHGA	
O=C(N/N=C/c1cc(Br)cc(I)c1O)c1cccc(F)c1	1229850	ZKIUWOABNNPNHC-CNHKJKLMSA-N	463.044	3.662	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)ccc1O	2521907	GJJAZARWBGSNOO-YDZHTSKRSA-N	459.911	3.619	50	50	JHGA	
COc1ccc(NC(=O)CCCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239309016	HDKVCJZGJJDNNW-MSPXFKQSSA-N	542.268	3.972	50	50	JHGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)c2cccc(OC(F)(F)C(F)F)c2)cc1	2853424	OBPCPTIUSMJMSF-UHFFFAOYSA-N	459.421	3.731	50	50	JHGA	
C/C(=N\NC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1ccc(Br)cc1	20189155	COLPVFMOYARMMI-LFVJCYFKSA-N	463.807	3.761	50	50	JHGA	
Cc1ccc(N(CC(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(=O)(=O)c2ccccc2)cc1	2284110	UJMDYEYLSUPMMK-CVKSISIWSA-N	495.626	3.835	50	50	JHGA	
COC(=O)c1ccc(/C=N/NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	2521847	UVOPQIUGWCJLTC-ZVHZXABRSA-N	471.922	3.691	50	50	JHGA	
O=C(N/N=C/c1ccc(F)cc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4259398	IWRIYJXFPYSFDH-DHRITJCHSA-N	483.297	3.929	50	50	JHGA	
COC(=O)[C@H]1C(O)=NC(SCC(=O)Nc2nccs2)=C(C#N)[C@@H]1c1ccc(Cl)cc1	8994131	YPPMUCIDLSBERH-LSDHHAIUSA-N	462.940	3.746	50	50	JHGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3[nH]nc(C(C)(C)C)c32)cc(Br)c1OC(C)=O	16286503	JLHCNSXOXFOQSE-CQSZACIVSA-N	461.316	3.622	50	50	JHGA	
CC(C)COC(=O)c1ccc(NC(=O)[C@H](C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@@H]2Br)cc1	239121221	JNMFERJINNNLJQ-XDEUPDAGSA-N	570.278	3.604	50	50	JHGA	
CCc1c(C)sc(NC(=S)NNC(=O)COc2ccc(F)cc2Cl)c1C(=O)OC	20191487	IBQDXEJWSFUOMV-UHFFFAOYSA-N	459.952	3.595	50	50	JHGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c1	4210344	RBPOOWDZZDVZOT-WKULSOCRSA-N	455.493	3.867	50	50	JHGA	
C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1	25581819	DYXIOKYHJDTUFX-SRZZPIQSSA-N	475.874	3.705	50	50	JHGA	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@@]21C(=O)N(Cc2ccc(F)cc2)c2ccccc21	12428102	XTFWXPBORMZZHH-MUUNZHRXSA-N	478.483	3.597	50	50	JHGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)c1	2544082	AVJRCIBHRVTLFC-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@]12C(=O)Nc1ccc(C)c(Br)c12	756253	VFRMNXFZFQTQSC-QHCPKHFHSA-N	480.318	3.646	50	50	JHGA	
Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc32)cc1	15776834	BOSVPNMQUHBXBQ-QYQHSDTDSA-N	491.891	3.676	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(Cl)c2)ccc1OC(=O)/C=C/c1ccccc1	2530117	MSEXETDLMVSORF-UBLQIBGBSA-N	491.931	3.848	50	50	JHGA	
Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cccs2)c2cccc3cccnc23)cc1	13133312	AMXYDRMRDOLNCY-MYYYXRDXSA-N	464.572	3.950	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2C)ccc1OC(=O)/C=C/c1ccccc1	2531281	QCFHKLTYWKOHQG-TWIQTQSASA-N	457.486	3.711	50	50	JHGA	
C=CCOc1cccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)c1	2903362	SZJITLXFJCYQSI-NLRVBDNBSA-N	463.559	3.593	50	50	JHGA	
CCS(=O)(=O)N1CCC[C@@H](C(=O)N/N=C/c2cn(Cc3ccccc3Cl)c3ccccc23)C1	13320748	QJKVYOVXVLIYPC-YMSFFTPVSA-N	487.025	3.855	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)COc2ccccc2[N+](=O)[O-])ccc1OC(=O)c1ccccc1	1051692	KODWZDYZGIEWNQ-MFKUBSTISA-N	463.446	3.742	50	50	JHGA	
CCOc1cccc(/C=N/NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2)c1O	1250393	XDQGKZYSROXWTO-CVKSISIWSA-N	474.542	3.732	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)C(=O)Nc2ccccc2)cc1	2544188	ATIVPASJDSLYDP-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
Cc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)cc1C	239235483	WBDVTWXRKGIBNJ-WGNZYEJVSA-N	569.290	3.832	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3C)cc2)cc1OC	2529667	MBVROAOKCRFLKN-MZJWZYIUSA-N	495.919	3.974	50	50	JHGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2cccc(OC(=O)c3ccc(Cl)cc3)c2)c1	2544284	AJLJHTDNTWEWTR-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
CN(C)c1ccc(/C=C(\C#N)C(=O)NCC[C@@H]2CN(c3ncnc4n[nH]cc34)c3ccccc32)cc1	1875368977	KXMNUMJJKFWKJU-CVNFFVDQSA-N	478.560	3.768	50	50	JHGA	
N#CC1=C(N)Oc2cc(OS(=O)(=O)c3cccc(Br)c3)ccc2[C@H]1c1ccncc1	1857800946	UIXNIJXVXNLDGR-HXUWFJFHSA-N	484.331	3.830	50	50	JHGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)cc1	2552727	QJXYANPDCNJUHR-JVWAILMASA-N	459.502	3.874	50	50	JHGA	
COC(=O)N/N=C(/CCCC(=O)Nc1cccc([N+](=O)[O-])c1)[C@@H](C#N)c1ccc(CC#N)cc1	5811477	VYPZXJBFPDJLPG-HPOSPOPRSA-N	462.466	3.789	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)ccc1OC(=O)c1ccc(OC)cc1	2529610	RXNLUKXCQJCENI-VULFUBBASA-N	462.458	3.806	50	50	JHGA	
CC(C)(C)[Si](C)(C)O[C@@H]1C[C@@]2(CCCO2)[C@@]2(CCCO2)[C@@]2(CCCO2)[C@@]1(O)CCCO	169834399	BTYUJDBFPLUZAM-MENZVKOBSA-N	456.696	3.932	50	50	JHGA	
COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2ccc(C)cc2C)=C(C#N)[C@H]1c1ccc(C)cc1	220952996	ZQEPAAJEPDCEGR-YADHBBJMSA-N	463.559	3.722	50	50	JHGA	
O=C(COc1ccc(Cl)cc1[N+](=O)[O-])N/N=C/c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1	2839946	UIZFGNLURNWHTF-WYMPLXKRSA-N	498.835	3.905	50	50	JHGA	
O=C(COc1ccc([N+](=O)[O-])cc1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1	4360345	OZSVGFORLZKIJZ-ZMOGYAJESA-N	453.838	3.997	50	50	JHGA	
C/C(C[C@@]1(O)C(=O)Nc2ccccc21)=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl	12343129	CKUXBTWAFQDRTO-OYLLDLIQSA-N	456.713	3.748	50	50	JHGA	
COc1nn([C@H](C)C(=O)N/N=C(\C)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)cc1[N+](=O)[O-]	673276	MLQBAFISQNDRSE-AZRQGOPLSA-N	484.900	3.807	50	50	JHGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2cccc(Br)c2)nc2ccccc2c1=O	799257	FILYDSKQWHCHGV-FOKLQQMPSA-N	471.380	3.978	50	50	JHGA	
O=C(CNC(=O)c1sc2ccccc2c1Cl)N/N=C/c1cc(Br)ccc1O	19833611	UBUKMVUEFWNQGJ-GZIVZEMBSA-N	466.744	3.903	50	50	JHGA	
Cc1cc(Br)cc2c1N(C)C(=O)/C2=N\NC(=O)COc1ccc2ccccc2c1	12445811	SRYRGAGUAOXURR-QQTULTPQSA-N	452.308	3.786	50	50	JHGA	
COc1c(Br)cc(Br)cc1/C=N/NC(=O)COc1ccccc1[N+](=O)[O-]	1193060	SSDCQIUYCAOOSD-UFWORHAWSA-N	487.104	3.658	50	50	JHGA	
C/C(=N/OCC(=O)N/N=C/c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1	16667393	JOJLFLQASNISCM-DSSXCNNPSA-N	464.547	3.687	50	50	JHGA	
CC(C)C[C@H](C(=O)Oc1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239254669	YQDIBLKFUMCQRF-TVLLWILJSA-N	513.226	3.785	50	50	JHGA	
Cc1ccc2c(c1Br)[C@]1(C(=O)N2)C(C#N)=C(N)OC2=C1C(=O)C[C@H](c1ccco1)C2	717439	HWXUFLJBXZLVHS-KPWVOAKYSA-N	466.291	3.665	50	50	JHGA	
N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc(F)cc1	12376878	ULJYJUDACFAYPZ-HSZRJFAPSA-N	468.492	3.703	50	50	JHGA	
COc1ccc([C@H]2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1CN1CCOCC1	20602011	DTXWSBGRIGZGRZ-SANMLTNESA-N	488.563	3.971	50	50	JHGA	
Cc1cc([C@@H]2C(C#N)=C(N)Oc3c2c(C(F)(F)C(F)(F)F)nn3-c2ccccc2)n(C)n1	2789742	SICNANGJFCWKRR-AWEZNQCLSA-N	450.371	3.787	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3cc(OC)c(OC)c(OC)c3)cc2OC)cc1	4261109	ICEHZGHIJDNUMV-JFLMPSFJSA-N	494.500	3.713	50	50	JHGA	
COc1ccc(OC)c(/C=N/NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1	8396267	QSMAFHIMAZFERI-CVKSISIWSA-N	474.546	3.589	50	50	JHGA	
COc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)cc([N+](=O)[O-])c2O)c([N+](=O)[O-])c1	334163644	ZPRCTFTZGOARNX-ONNFQVAWSA-N	463.200	3.525	50	50	JHGA	
CCn1c(SCC(=O)N/N=C/c2ccccc2Br)nnc1-c1ccc(OC)cc1	1455473	KKNMRKDXBKRMKJ-WSDLNYQXSA-N	474.384	3.979	50	50	JHGA	
O=C(CNC(=O)c1ccccc1Cl)N/N=C/c1ccc(OC(=O)/C=C/c2ccccc2)cc1	4260051	ZPBJVPDSPYFQDA-WXNIQMSDSA-N	461.905	3.839	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3cccc(Cl)c3C)cc2OC)cc1	2518540	WRGFZVLZAQXTDW-MZJWZYIUSA-N	495.919	3.974	50	50	JHGA	
O=C(CSc1nnnn1-c1ccccc1)N/N=C/c1cn(-c2ccccc2)nc1-c1ccccc1	1209876	HQJVAPPUHFSZRF-WGOQTCKBSA-N	480.557	3.757	50	50	JHGA	
CC(C)(C)OC(=O)N1CCC2(CC1)[C@@H]1CN(C(=O)OC(C)(C)C)CC=C1C(C#N)=C(N)C2(C#N)C#N	2278676	XXHBPYPJEOKCBZ-LJQANCHMSA-N	494.596	3.581	50	50	JHGA	
C/C(=N/NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1)c1ccc(NC(=O)C2CCCC2)cc1	20568734	DPRPKPPDMJYCNX-YSMPRRRNSA-N	464.482	3.715	50	50	JHGA	
COc1cc(/C=N\NC(=O)CNc2ccc(C)cc2)ccc1OC(=O)c1ccc2c(c1)OCO2	32606304	UXQSREQSWWRHEP-WKIKZPBSSA-N	461.474	3.514	50	50	JHGA	
CCOc1ccc(C(=O)NNC(=O)NCc2ccc(-n3cnc4ccccc43)cc2)cc1OC	747307719	FYDYMIJUTFVMFR-UHFFFAOYSA-N	459.506	3.577	50	50	JHGA	
COc1ccc(CCn2c(C)cc3c(c2=O)[C@@H](c2ccccc2OC)C(C#N)=C(N)O3)cc1OC	1472179	FNKRVDRGIVTKEU-DEOSSOPVSA-N	473.529	3.643	50	50	JHGA	
O=C(N[C@@H](C(=O)NN=Cc1ccccc1Cl)c1nnc(O)c2ccccc12)c1ccccc1	252679238	JVUIUUSXYKVIGM-OAQYLSRUSA-N	459.893	3.610	50	50	JHGA	
O=C1OC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4Sc5c(sc(=O)n5Cc5ccccc5)[C@H](c5ccccc5O)[C@@H]43)[C@H]12	238937189	TZTCJMPXWLQKTC-OOMDKVSHSA-N	491.590	3.852	50	50	JHGA	
O=C(COc1ccc(I)cc1)N/N=C/c1ccccc1Br	1214825	QHZLRZGVTFIKBJ-GIJQJNRQSA-N	459.081	3.583	50	50	JHGA	
CC(C)c1ccc(OCC(=O)NNC(=O)COc2ccc(Cl)cc2)c(Br)c1	2551794	MYUYSKXARAWBNK-UHFFFAOYSA-N	455.736	3.831	50	50	JHGA	
COc1cccc(NC(=O)CCCCCN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C[C@H]3[C@H](Br)[C@H]2Br)c1	239235926	WZKPFMYPDXLIIE-YEYGNOCGSA-N	542.268	3.972	50	50	JHGA	
C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cc(Cl)ccc1Cl	4326858	NGQITWJGTNWCPF-LSHDLFTRSA-N	469.122	3.857	50	50	JHGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)c1	4261138	HDPRWUDSVOQNIG-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4cccc(F)c4)ccc32)cc1OC	1857799953	QEJWGNFKFIDCTB-HSZRJFAPSA-N	482.489	3.829	50	50	JHGA	
COc1ccc(/C=N\NC(=O)c2c(O)ccc3ccccc23)cc1COc1ccccc1C(N)=O	32577821	CJKOYNMUFDKLBE-FDVSRXAVSA-N	469.497	3.996	50	50	JHGA	
CN(C)CCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1	205778612	WEEYMZOUPNIHLG-UHFFFAOYSA-N	476.133	3.730	50	50	JHGA	in-vitro
C#CCOc1ccc(Br)cc1/C=N/NC(=O)C(=O)Nc1cccc2ccccc12	4296057	WXNRMGQGCLUTNZ-ZVHZXABRSA-N	450.292	3.703	50	50	JHGA	
O=C(N[C@H](C(=O)NN=C/C=C\c1ccccc1)c1nnc(O)c2ccccc12)c1ccccc1	252679379	LOLLBPPCWUFRJZ-WWXKIELMSA-N	451.486	3.622	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cnccn2)cc1	2531841	TYDDGVPTLYVLQJ-BRJLIKDPSA-N	469.295	3.621	50	50	JHGA	
Cc1oc(/C=N/NC(=O)CN(c2ccccc2)S(=O)(=O)c2ccccc2)cc1Br	2888169	FFEVUSAYEBNMKN-LPYMAVHISA-N	476.352	3.696	50	50	JHGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(C(C)(C)C)c32)cc(Br)c1OC(C)=O	16286505	JLHCNSXOXFOQSE-AWEZNQCLSA-N	461.316	3.622	50	50	JHGA	
COc1cccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Cl)cc2)c1	4283597	IKKLKICILXPGOV-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
CCc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2OCc2ccc(C(=O)OC)cc2)cc1	4303347	BKHRANLQJIVFMW-JVWAILMASA-N	459.502	3.703	50	50	JHGA	
C/C(=N\NC(=O)c1ccccc1NC(=O)c1ccccc1Cl)c1cccc(-n2cnnn2)c1	25783296	DMIBQEULMHLRTO-JFLMPSFJSA-N	459.897	3.722	50	50	JHGA	
Cc1cccc[n+]1[C@@H]1[C@@H](c2ccc(Br)cc2)C(C#N)=C(C(=C=N)C#N)N[C@]1(O)C1CC1	137073972	KGTOZXZPCIFWLP-QTJGBDASSA-N	475.370	3.548	50	50	JHGA	
COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2ccc(C)cc2C)=C(C#N)[C@@H]1c1ccc(C)cc1	220953057	ZQEPAAJEPDCEGR-FCHUYYIVSA-N	463.559	3.722	50	50	JHGA	
COc1ccc(N(CC(=O)N/N=C/c2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1	2901762	BWLFADAGHKJUJG-BUVRLJJBSA-N	457.939	3.694	50	50	JHGA	
N#Cc1c(NC(=O)C(=O)N/N=C/c2c[nH]c3ccc(Br)cc23)sc2c1CCCC2	4210859	DMASAPBXGXFOPK-YSURURNPSA-N	470.352	3.831	50	50	JHGA	
COC(=O)[C@@H]1C(O)=NC(SCC(=O)NCc2ccccc2)=C(C#N)[C@@H]1c1ccc(Cl)cc1	1254896	QYHHXZOIIQZJBT-PMACEKPBSA-N	469.950	3.968	50	50	JHGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1	4347364	PWXAKWFQQMFHHT-JFLMPSFJSA-N	457.465	3.776	50	50	JHGA	
O=C1Nc2c(Br)cc(Br)cc2/C1=N\NC(=O)c1ccc(Cl)cc1	1234269	DIZFANNNSPQXFR-UHFFFAOYSA-N	457.509	3.951	50	50	JHGA	
COc1cc2c3c(c1)[C@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	1425610	UPFXTCWIFZLUMF-MHZLTWQESA-N	467.481	3.716	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccccc3OC)cc2)cc1	4287359	HRBDYAGEEXYOPR-WPWMEQJKSA-N	475.501	3.792	50	50	JHGA	
N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1cccs1	12376891	KUQCIZJLIBILQI-OAQYLSRUSA-N	456.531	3.626	50	50	JHGA	
CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)O[C@@H]1CO	195953602	JGELYOCTJSVMRL-RCCFBDPRSA-N	469.618	3.749	50	50	JHGA	
CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)[C@H](O)c3ccccc3)cc2OC)cc1	4303116	MFFXIMMOPBMXEY-FXZATJRASA-N	462.502	3.887	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(O)cc3)n2-c2ccccc2)cc1	1474919	FBBMKEVTUVECPY-MFKUBSTISA-N	459.531	3.891	50	50	JHGA	
C=C(C)Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nc2ccccc2c1=O	1050684	HRPOGKNKRFUTNO-AUEPDCJTSA-N	487.379	3.683	50	50	JHGA	
Cc1cc(Br)cc2c1N(C)C(=O)/C2=N\NC(=O)c1ccc(Br)cc1	14921743	VLEALNODTHGCIV-ZHZULCJRSA-N	451.118	3.631	50	50	JHGA	
Cc1ccc(NC(=O)CCC(=O)N/N=C2/C(=O)Nc3cc(Br)c(C)cc32)c(C)c1	18144013	ONXOOOLBANPKBI-UHFFFAOYSA-N	457.328	3.566	50	50	JHGA	
COc1cc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)ccc1OCc1ccccc1	20081749	ZMDVGUFWWZCNHO-VUTHCHCSSA-N	472.589	3.542	50	50	JHGA	
CCOC(=O)c1ccc(NC(=S)NNC(=O)CSCc2ccc(F)cc2Cl)cc1	20168990	AHNQINORPBHZTL-UHFFFAOYSA-N	455.964	3.907	50	50	JHGA	
COC(=O)[C@@](O)([C@H](Cl)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F	8455712	NGHHGEJAMKZNMY-KCJUWKMLSA-N	461.664	3.737	50	50	JHGA	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@@]21C(=O)N(Cc2ccccc2F)c2ccccc21	12428106	CYORFSRGGRKACA-MUUNZHRXSA-N	478.483	3.597	50	50	JHGA	
COc1cc(/C=N/NC(=O)CSc2nnc(SCc3ccccc3)s2)cc(OC)c1O	1798485	IBCWISDSQSUJMS-UFFVCSGVSA-N	476.605	3.796	50	50	JHGA	
COc1ccc(Br)cc1[C@@H]1C(C#N)=C(N)Oc2n[nH]c(-c3ccc4c(c3)OCO4)c21	4167833	IKCFWCXMCXJJQK-QGZVFWFLSA-N	467.279	3.795	50	50	JHGA	
N#C/C(=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1)S(=O)(=O)c1ccc(Br)cc1	33387906	JDVIOQPBRGJDTK-WQRHYEAKSA-N	493.360	3.695	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccc(F)cc2)ccc1OC(=O)c1ccccc1Cl	2542869	SEVXSDNFIBPZOZ-XODNFHPESA-N	483.883	3.587	50	50	JHGA	
CC(C)(C)OC(=O)N[C@](C)(CCc1ccccc1)C(=O)NCCSSCCC(=O)O	1875388758	PGAHLGDWGICYAM-OAQYLSRUSA-N	456.630	3.875	50	50	JHGA	
COc1cc(C=O)c(B(O)O)cc1OCc1cc2c(cc1Br)C(C)(C)CCC2(C)C	2325854227	SUKCKMCOQIJGSY-UHFFFAOYSA-N	475.188	3.878	50	50	JHGA	
O=C(N/N=C/c1cccs1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4260459	XUXMOMWLZNWZHX-WSDLNYQXSA-N	471.336	3.852	50	50	JHGA	
O=C(O)c1cc(Br)cc(Br)c1NC(=O)C(Br)Br	101360343	GTEYMKUQHIOIBU-UHFFFAOYSA-N	494.759	3.964	50	50	JHGA	
COc1ccc([C@H]2C(C#N)=C(N)Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc32)cc1OC	1775975855	HAAXPOFGFWRHDR-HSZRJFAPSA-N	482.489	3.829	50	50	JHGA	
COC(=O)c1ccc(/C=N/NC(=O)CSc2nnc(SCc3ccccc3)s2)cc1	2331408	IGIYVQAFHIMUDB-SRZZPIQSSA-N	458.590	3.859	50	50	JHGA	
Cc1ccccc1C(=O)NCC(=O)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	2542665	KNNJACLGQMITDY-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
CC1=C(C(=O)N2CCN(c3ccc(F)cc3)CC2)[C@@H](c2ccc(F)c(F)c2)C(C#N)=C(N)O1	22779778	LLQRKKHUSCHPCH-QFIPXVFZSA-N	454.452	3.534	50	50	JHGA	
COC(=O)c1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1	2521916	LVUHLFJGYGTTKT-ZVHZXABRSA-N	471.922	3.691	50	50	JHGA	
O=C(CCl)N[C@H](NC(=S)Nc1cccc(Br)c1)C(Cl)(Cl)Cl	3130834	IIKSYVVGKDWPJF-SECBINFHSA-N	454.004	3.787	50	50	JHGA	
COC(=O)c1c(C)sc2c1OC(N)=C(C#N)[C@]21C(=O)N(Cc2cccc(F)c2)c2ccccc21	12372296	MDIAOZZFDNJKLR-VWLOTQADSA-N	475.501	3.901	50	50	JHGA	
O=C(N[C@@H](C(=O)NN=C/C=C/c1ccccc1)c1nnc(O)c2ccccc12)c1ccccc1	252679377	LOLLBPPCWUFRJZ-FJPQHOMOSA-N	451.486	3.622	50	50	JHGA	
C/C(=N\OCC(=O)N/N=C/c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1cccs1	23634260	RIEAJYHNDNKJBO-WHKIVXSZSA-N	470.576	3.748	50	50	JHGA	
CC(=O)OCC(=O)[C@@]1(OO)[C@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@@]21C	1772491636	OUZLVNAZQRKHBA-PGMJQFFSSA-N	492.540	3.535	50	50	JHGA	
COc1cc(/C=N/NC(=O)c2cc(OC)c(OC)c(OC)c2)ccc1OC(=O)c1ccccc1	1457536	FCJXKDPYJXQCOR-CVKSISIWSA-N	464.474	3.704	50	50	JHGA	
CCOc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(Cc4cccnc4)c(=O)c32)cc1OCC	1471260	UZDNPYIDLZZAFY-HSZRJFAPSA-N	458.518	3.616	50	50	JHGA	
O=C(N/N=C/c1c(O)ccc2ccccc12)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520336	IBMISXZRXDNLOI-JVWAILMASA-N	452.470	3.887	50	50	JHGA	
COc1ccc(NC(=O)C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccccc2)cc1	2544280	XKDHYGJCTQKUEL-AFUMVMLFSA-N	496.317	3.766	50	50	JHGA	
N#CC1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@]12C(=O)Nc1ccc(Br)cc12	3682921	FOSQNDUCFPMTQV-ZAMGYDSWSA-N	462.303	3.764	50	50	JHGA	
N#CC1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)OC2)[C@]12C(=O)N(Cc1cccc(F)c1)c1ccccc12	12377310	PVBTVKQYUMWDEJ-MUUNZHRXSA-N	496.473	3.774	50	50	JHGA	biogenic
CCOc1ccc(-c2n[nH]c3c2[C@@H](c2cc(OC)c(OC)c(OC)c2)C(C#N)=C(N)O3)cc1OC	2503671	FOPDEGNUXHVVAM-FQEVSTJZSA-N	478.505	3.728	50	50	JHGA	
O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1coc2ccc(Cl)cc2c1=O	2532061	QPGJGURDRRHRPO-HCBMXOAHSA-N	452.681	3.633	50	50	JHGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2cccc(Cl)c2)cc1	2532105	WPIGBONRQSTYLY-UVHMKAGCSA-N	453.857	3.578	50	50	JHGA	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C	4212915	YNNURTVKPVJVEI-GSLJADNHSA-N	455.378	3.736	50	50	JHGA	endogenous,world
Cc1ccc(C(=O)COC(=O)[C@H](C(C)C)N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1C	239235481	WBDVTWXRKGIBNJ-QGYXVZHVSA-N	569.290	3.832	50	50	JHGA	
O=C(N/N=C/c1cccc(Br)c1)C(=O)Nc1ccccc1C(=O)Nc1ccccc1	2520242	UPVBECATIWMIPR-ZVHZXABRSA-N	465.307	3.790	50	50	JHGA	
CCOc1cc(/C=N/NC(=O)C(=O)Nc2ccc(CC)cc2)ccc1OC(=O)c1ccccc1	2543341	LJXNLEGPDCNULY-WPWMEQJKSA-N	459.502	3.956	50	50	JHGA	
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)C(=O)Nc2cccc(C)c2)cc1	4282983	CAEMEGVCPYXCRC-JVWAILMASA-N	453.502	3.945	50	50	JHGA	
CCOc1ccc(/C=N/NC(=O)CCCCC(=O)N/N=C/c2ccc(OCC)c(OC)c2)cc1OC	4527822	OIJHNBFTXKWSON-XUIWWLCJSA-N	498.580	3.662	50	50	JHGA	
O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2ccc(Br)cc2)cc1	2532054	YMJNBTGJNCNWBZ-UVHMKAGCSA-N	498.308	3.688	50	50	JHGA	
COc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(=O)c2cccnc2)cc1OC	4302529	XQQZOFRQLVJYEA-DHRITJCHSA-N	484.306	3.844	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)CNC(=O)c3ccccc3C)cc2OC)cc1	4326962	NQHIDBGPRKXRHG-MUFRIFMGSA-N	489.528	3.502	50	50	JHGA	
Cc1n[nH]c2c1[C@@]1(C(=O)N3c4c(cc(OC(=O)c5ccccc5)cc41)[C@H](C)CC3(C)C)C(C#N)=C(N)O2	9846916	IAMLKABNJQRNGV-SUMNFNSASA-N	495.539	3.942	50	50	JHGA	
CC1(C)[C@@H](N(O)C(=O)Nc2ccccc2)N(c2ccccc2)C(=O)N1CC(=O)N/N=C\c1ccco1	12384110	GJDPPUXMDDWGFX-JMTCZITHSA-N	490.520	3.700	50	50	JHGA	
COc1c(Br)cc(/C=N/NC(=O)[C@H]2COc3ccccc3O2)cc1Br	1226591	TXOMEQDMGMCLIT-SOQIOHJVSA-N	470.117	3.510	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)c1ccc(Cl)cc1	2520095	SFKMHUANFFSTRW-CCVNUDIWSA-N	479.920	3.756	50	50	JHGA	
CCSc1nnc(N2C(N)=C(C#N)[C@]3(C(=O)Nc4ccccc43)C3=C2CC(C)(C)CC3=O)s1	12412585	XTKJNOLHVFJCNN-QHCPKHFHSA-N	478.603	3.697	50	50	JHGA	
O=C1Nc2ccc(Br)cc2/C1=N/NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1	12464954	LZSKOIWZTCOMTK-UHFFFAOYSA-N	468.355	3.726	50	50	JHGA	
COc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2OC)cc1COc1ccccc1C(N)=O	20274933	UWXOBYZAJIUNTE-QGOAFFKASA-N	457.486	3.927	50	50	JHGA	
CC(C)c1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NNC(=S)NC[C@H]4CCCO4)cc3N2)cc1	239297313	FBCJSHUJYCXSBM-ZIFCJYIRSA-N	510.586	3.955	50	50	JHGA	
COc1cc([C@@H]2C(C#N)=C(N)Oc3cc(C)n(CCc4ccccc4)c(=O)c32)cc(OC)c1OC	1472164	ACSPXRPTFRFKGC-HSZRJFAPSA-N	473.529	3.643	50	50	JHGA	
CCCCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@@H]4Br)[C@@H]3C2=O)cc1	239222074	UHYUGFZZQCOSEF-IKIFYQGPSA-N	499.199	3.926	50	50	JHGA	
CC(C)[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@H]3Br)[C@@H]2C1=O	239339166	LTYWLGLMDCROQI-RVHXCRBFSA-N	620.132	3.978	50	50	JHGA	
COC[C@H](CCl)O[C@H](OC(=O)Cn1c(=O)sc2ccccc21)C(Cl)(Cl)Cl	25558513	BKBYAEZQXKUSAZ-TVQRCGJNSA-N	463.166	3.573	50	50	JHGA	
COc1cc(/C=N/NC(=O)C(=O)Nc2ccccc2)ccc1OC(=O)c1ccccc1Cl	2544255	LROZLTGHHLHANK-AFUMVMLFSA-N	451.866	3.657	50	50	JHGA	
CCOc1ccc(NC(=O)C(=O)N/N=C/c2ccc(OC(=O)c3ccccc3)c(OCC)c2)cc1	4330460	CXOSTSZGHPTTJZ-WPWMEQJKSA-N	475.501	3.792	50	50	JHGA	
CCn1c(SCC(=O)N/N=C/c2cc(Br)c(O)c(OC)c2)nnc1-c1ccccc1	863996	JCDVPQDFEDGPKF-SSDVNMTOSA-N	490.383	3.684	50	50	JHGA	
O=C(N/N=C/c1cccc(I)c1)C(O)(c1ccccc1)c1ccccc1	1228871	NHUAEMXYKCCOAY-HZHRSRAPSA-N	456.283	3.677	50	50	JHGA	
C/C(=N\NC(=O)CN1CCN(Cc2ccccc2Cl)CC1)c1cccc(Br)c1	95850001	FERCWIBIHIKKMP-LFVJCYFKSA-N	463.807	3.761	50	50	JHGA	
O=C(N/N=C\c1cc([N+](=O)[O-])cc(Br)c1O)[C@@H]1COc2cc3ccccc3cc2O1	12362604	QGAUCXOJTPDQCB-VNLNYSPOSA-N	472.251	3.506	50	50	JHGA	
COc1cc(OC)c(OC)cc1/C=N/NC(=O)C1CCN(Cc2ccc(F)cc2Cl)CC1	672909	TYSHOZSIVSXPKD-LGJNPRDNSA-N	463.937	3.867	50	50	JHGA	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)C(=O)Nc1nnc(-c2ccccc2)s1	4210544	ZIEFAXSTEBMFNC-MFKUBSTISA-N	457.515	3.873	50	50	JHGA	
N#CC1=C(CI)NC(CI)=C(C#N)C12CCCCC2	108192536	RLNMFZDLMGADKQ-UHFFFAOYSA-N	479.103	3.965	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(C)cc3)cc2OC)cc1	2544081	QTVDXPZVAORCFS-JVWAILMASA-N	475.501	3.710	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc3ccccc23)ccc1OC(=O)c1ccccc1	4282996	XSRPSXAIDDPQQQ-OCSSWDANSA-N	481.508	3.948	50	50	JHGA	
N#CC1=C(N)N(Nc2cc(=O)[nH]nc2-c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1	12376884	DACLWSXUSUIXCD-HSZRJFAPSA-N	450.502	3.564	50	50	JHGA	
CC(C)[C@H](C(=O)OCC(=O)c1ccc(Br)cc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239339167	LTYWLGLMDCROQI-VMTNDDMJSA-N	620.132	3.978	50	50	JHGA	
CCS(=O)(=O)N1CCC[C@H](C(=O)N/N=C/c2cn(Cc3ccc(C)cc3)c3ccccc23)C1	13320746	KXSDKPRIMMDGOM-YYHBXHNPSA-N	466.607	3.510	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2ccccc2Cl)ccc1OC(=O)/C=C/c1ccccc1	2521143	ACHAJJVZCZSVMH-ZCRWSQFDSA-N	491.931	3.848	50	50	JHGA	
Cc1c(Br)c(C(=O)N/N=C/c2coc3c(Cl)cc(Cl)cc3c2=O)nn1C	2781978	VFYUNHBRIIDOQD-DENHBWNVSA-N	458.099	3.668	50	50	JHGA	
O=C(N/N=C/c1ccccc1[N+](=O)[O-])c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	43190656	FNPCGCXCFPQVMJ-LPYMAVHISA-N	458.883	3.813	50	50	JHGA	
COc1ccc(C(=O)Oc2cccc(/C=N/NC(=O)[C@H](C)Oc3ccccc3[N+](=O)[O-])c2)cc1	2542435	VUYVWLKFARGQMT-JZCUADNKSA-N	463.446	3.740	50	50	JHGA	
Cc1ccc2c(c1Br)[C@@]1(C(=O)N2)C(C#N)=C(N)OC2=C1C(=O)C[C@H](c1ccco1)C2	717438	HWXUFLJBXZLVHS-SAHAZLINSA-N	466.291	3.665	50	50	JHGA	
COc1ccc(NC(=S)NNC(=O)c2cccc(COc3ccc([N+](=O)[O-])cc3)c2)c(OC)c1	2795273	PLHJFUURCRTZGR-UHFFFAOYSA-N	482.518	3.822	50	50	JHGA	
O=C(NNC(=O)c1cc(-c2ccccc2)on1)/C(=C\c1cccs1)n1nnnc1-c1ccccc1	791042366	KSSAUPNIZHBUHY-XSFVSMFZSA-N	483.513	3.516	50	50	JHGA	
COc1ccc(-c2nnc(SCC(=O)N/N=C/c3ccc(C(=O)O)cc3)n2-c2ccccc2)cc1	863873	XXQYJRPDFAJWSP-CVKSISIWSA-N	487.541	3.884	50	50	JHGA	
O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NNC(=O)c1ccccc1Br	1208737	GPJAAQUKANUPFQ-VBKFSLOCSA-N	490.404	3.502	50	50	JHGA	
O=C(CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H](Br)[C@@H]3Br)[C@@H]2C1=O)Nc1cccc2ccccc12	239173680	OLDAKIMCQXIHKK-BQLFOJHWSA-N	520.221	3.946	50	50	JHGA	
CCOC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1ccc(COc2ccc(OC)cc2)c(OC)c1	649185	JIEGHZVUYNBCKZ-QHCPKHFHSA-N	450.491	3.928	50	50	JHGA	
COc1ccc(Br)cc1/C=N/NC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1	2552602	GWHPVJHUSPICBR-GZIVZEMBSA-N	459.127	3.645	50	50	JHGA	
COC(=O)[C@H]1C(=O)NC(SCC(=O)Nc2cccc(Cl)c2C)=C(C#N)[C@@H]1c1ccccc1F	9357257	JKYVHKPNNRFOAZ-VQTJNVASSA-N	487.940	3.897	50	50	JHGA	
CC(C)(C)OC(=O)N1CCC2(CC1)[C@H]1CN(C(=O)OC(C)(C)C)CC=C1C(C#N)=C(N)C2(C#N)C#N	2278677	XXHBPYPJEOKCBZ-IBGZPJMESA-N	494.596	3.581	50	50	JHGA	
CCn1c(SCC(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])nnc1-c1ccc(OC)cc1	2322573	BRHAHRWMYXBSMZ-QLBRXNFHSA-N	466.523	3.789	50	50	JHGA	
O=C(N/N=C/c1ccccc1)C(=O)Nc1ccccc1C(=O)Nc1ccc(Br)cc1	4283087	ZUQHVBXZBRLEBE-ZVHZXABRSA-N	465.307	3.790	50	50	JHGA	
N#CC1=C(N)N(c2cccc(F)c2)C2=C(C(=O)OC2)[C@]12C(=O)N(Cc1ccc(F)cc1)c1ccccc12	12377316	RCGBGYHGTAKAFS-MUUNZHRXSA-N	496.473	3.774	50	50	JHGA	
O=C(Cc1ccc2ccccc2c1)NNC(=O)c1cccc(S(=O)(=O)N2CCCc3ccccc32)c1	917196287	LSOLRMDCJKHMHL-UHFFFAOYSA-N	499.592	3.985	50	50	JHGA	
COc1cc(/C=N/NC(=O)COc2ccccc2C)c(Br)c(Br)c1O	1187356	HDAQKXJEMDPCJO-DNTJNYDQSA-N	472.133	3.763	50	50	JHGA	
Cc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1	2532011	ODIAHBBFQQPXIG-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
CCN1C(=O)[C@]2(C(C#N)=C(N)Oc3c2c(C)nn3-c2ccc3ccccc3c2)c2cc([N+](=O)[O-])ccc21	15016719	SNKWEEAVKQWJOQ-MHZLTWQESA-N	492.495	3.981	50	50	JHGA	
O=C(Oc1ccc(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@H](Br)[C@H]4Br)[C@@H]3C2=O)cc1)c1ccco1	239212553	SXSDPLAIIOELAV-SPGVSREJSA-N	509.150	3.781	50	50	JHGA	
O=C(O)c1cccnc1S[C@H]1CC(=O)N(c2ccc(OC(F)(F)[C@@H](F)Cl)cc2)C1=O	8763766	BQGAFVMTLYKNCQ-YVEFUNNKSA-N	460.817	3.710	50	50	JHGA	
O=C(NNC(=O)c1cccc(Br)c1)c1ccc(Cn2cc(Br)cn2)cc1	652385	FHAZMNUABSJKIQ-UHFFFAOYSA-N	478.144	3.531	50	50	JHGA	
COc1cc2c3c(c1)[C@@]1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	1425611	UPFXTCWIFZLUMF-HHHXNRCGSA-N	467.481	3.716	50	50	JHGA	
O=C(N/N=C/c1cccc([N+](=O)[O-])c1)c1ccccc1NS(=O)(=O)c1ccc(Cl)cc1	2521877	QPOBGQNARNPWCG-LPYMAVHISA-N	458.883	3.813	50	50	JHGA	
COc1cc(/C=C(\C#N)C(N)=O)cc(Cl)c1OCCOc1ccc(Br)cc1	2958949	HNFQPRDPAXMSGQ-MDWZMJQESA-N	451.704	3.961	50	50	JHGA	
COC[C@@H](CCl)O[C@@H](OC(=O)Cn1c(=O)sc2ccccc21)C(Cl)(Cl)Cl	25558502	BKBYAEZQXKUSAZ-RNCFNFMXSA-N	463.166	3.573	50	50	JHGA	
CCc1cccc(CC)c1NC(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239046674	FWWDYSTTZBLGKL-GMYDAAELSA-N	512.242	3.528	50	50	JHGA	
COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cccc(F)c2)=C(C#N)[C@H]1c1ccccc1Cl	1151887	QNNKXHTYSOMHFQ-MOPGFXCFSA-N	473.913	3.589	50	50	JHGA	
CCn1c(SCC(=O)N/N=C/c2ccc(Br)cc2)nnc1-c1ccc(OC)cc1	2328482	VHJJTHOXIWGHSP-WSDLNYQXSA-N	474.384	3.979	50	50	JHGA	
Cc1cccc(NC(=O)c2ccccc2NC(=O)C(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)c1	2520300	LRHSJTFDHCMBET-DHRITJCHSA-N	479.880	3.898	50	50	JHGA	
O=C(CCCOc1ccc(Cl)cc1Cl)NNC(=S)Nc1ccc2c(c1)OCCO2	20494152	YKEKWVBXOZSKMG-UHFFFAOYSA-N	456.351	3.941	50	50	JHGA	
O=C(CN1C(=O)[C@@H]2[C@H]3C[C@H](c4ccccc4)[C@@H](C3)[C@H]2C1=O)O[C@@H](CCCl)C(=O)c1ccc(F)cc1	239159615	MLTAOUIQYIXOOB-KOXKCBTASA-N	497.950	3.974	50	50	JHGA	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2C(=O)C[C@]2(C)[C@@H]3C[C@H](Br)[C@]2(O)C(C)=O)C1	257347300	DHFXZXVWFURDJS-QVWKUFLPSA-N	469.416	3.833	50	50	JHGA	
CCN(CC)CCCNC(=S)NNC(=O)c1ccc(COc2c(F)c(F)cc(F)c2F)cc1	20613911	FNZVHPPCKRLUFW-UHFFFAOYSA-N	486.535	3.663	50	50	JHGA	
CCOc1ccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccc(C)cc3)c(OC)c2)cc1	4347427	DTAXFRCIYBKAAO-MUFRIFMGSA-N	489.528	3.502	50	50	JHGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)c1	4209774	YCAJAGRRDAWSET-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
COc1ccc(/C=N/NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1OC	2521909	CYFNVDHDIUEAJO-ZVHZXABRSA-N	473.938	3.922	50	50	JHGA	
COc1cc(/C=N/NC(=O)CNC(=O)c2cccc(C)c2)ccc1OC(=O)c1ccccc1Cl	2542522	FZPZZNWIOQJKHQ-CCVNUDIWSA-N	479.920	3.756	50	50	JHGA	
Cc1cccc(C(=O)NCC(=O)N/N=C/c2ccc(OC(=O)c3ccccc3Br)cc2)c1	2553011	RAUHWVJNBQDSJB-MZJWZYIUSA-N	494.345	3.857	50	50	JHGA	
O=C(N[C@H](C(=O)NN=CC=Cc1ccccc1)c1nnc(O)c2ccccc12)c1ccccc1	2049286394	LOLLBPPCWUFRJZ-QHCPKHFHSA-N	451.486	3.622	50	50	JHGA	
COc1cc([C@H]2C(C#N)=C(N)Oc3[nH]nc(-c4ccc5c(c4)OCO5)c32)ccc1OC(=O)c1ccco1	9010535	NEBVLCCQHNSUNH-NRFANRHFSA-N	498.451	3.844	50	50	JHGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1O[C@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)C[C@H]1O	245263893	BJZZQJFYKQPUGO-SQNIBIBYSA-N	469.618	3.749	50	50	JHGA	
O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1	43190592	AGGFLIVZFUTRGB-VULFUBBASA-N	480.318	3.548	50	50	JHGA	
COc1ccc(/C=N/NC(=O)C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cc2)cc1	4259407	RCSNVGUNGITWDM-AFUMVMLFSA-N	450.882	3.690	50	50	JHGA	
O=C(CCl)N[C@H](NC(=S)Nc1ccccc1Br)C(Cl)(Cl)Cl	25758166	BOGKFWIHRWFAOM-SECBINFHSA-N	454.004	3.787	50	50	JHGA	
CC(C)C[C@H](C(=O)OCC(=O)c1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@H]1Br	239235581	WGROWERRZXCQBB-CJSYXLNHSA-N	600.260	3.513	50	50	JHGA	
COc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)c3ccccc3)cc2)cc1Br	1121353	SNLXZTLAKGUYSO-UHFFFAOYSA-N	468.307	3.785	50	50	JHGA	
CC(C)C[C@H](C(=O)OCC(=O)c1ccccc1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C[C@H]2[C@H](Br)[C@@H]1Br	239434021	YXDAJQSJJCZMDB-BHHNFVLOSA-N	555.263	3.605	50	50	JHGA	
COc1ccc(-n2c(SCC(=O)N/N=C/c3ccncc3)nnc2-c2ccc(C)cc2)cc1	1474554	DUMNKZNFMJYMRX-CVKSISIWSA-N	458.547	3.889	50	50	JHGA	
O=C(Cc1ccccc1)N/N=C(/c1nc2ccc(Cl)cc2nc1O)[C@@H](O)c1cccc([N+](=O)[O-])c1	5316488	NUUUGBVPCZYGLD-ZYPBBJIESA-N	491.891	3.694	50	50	JHGA	
O=C(N/N=C/c1ccc(-c2ccc(I)cc2)o1)[C@H]1COc2ccccc2O1	1226683	HVCAQQZXQZNHBK-AZHVYHFMSA-N	474.254	3.841	50	50	JHGA	
CCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)C(=O)Nc3ccc(F)cc3)cc2OC)cc1	2531882	SJZHHSSEVOLWBD-JFLMPSFJSA-N	479.464	3.541	50	50	JHGA	
COC(=O)c1sc2cc(NC(=S)NNC(=O)c3ccc4c(c3)OCO4)ccc2c1Cl	2858553	HZRNKWPZTNDISW-UHFFFAOYSA-N	463.924	3.701	50	50	JHGA	
Cc1cc([C@H]2C(C#N)=C(N)Oc3c2c(C(F)(F)C(F)(F)F)nn3-c2ccccc2)n(C)n1	2789743	SICNANGJFCWKRR-CQSZACIVSA-N	450.371	3.787	50	50	JHGA