smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=C(C)CN1CC[C@]23c4c5ccc(OC)c4O[C@@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5	28523503	ILJDFKSSKHJSNQ-ORZNUPDKSA-N	428.532	4.042	30	1	IIEF	
CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@H]2[C@H](CCN2C(=O)c2cccc(F)c2)[C@@H]1CO	95877497	MMQJLYISROMUJY-ZSQFBXSQSA-N	441.506	4.378	30	1	IIEF	
CC(C)(C)Nc1nc2cc(C#N)ncc2nc1N1CCC(Oc2ccc(F)cc2F)CC1	144580731	XYXLLFLQGLMHJP-UHFFFAOYSA-N	438.482	4.433	30	1	IIEF	
C[C@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@H]5[C@@H](O)CC6=CC(=O)CC[C@]6(C)[C@H]5C[C@H]4[C@H]3C(=O)N2C1	255221652	JRKNTCDSHHKHTC-DLCJTMOXSA-N	425.613	4.218	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1[nH]nc2ccc(OC(F)(F)F)cc12	587892384	REKUSELTUWLZPG-UHFFFAOYSA-N	442.224	4.479	30	1	IIEF	
Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)/C(=C/c2ccc(Cl)cc2)C(=O)c2ccccc21	963491356	MQXOHVVLRYUWEB-VDKNLTTLSA-N	445.902	4.476	30	1	IIEF	
C[C@H](NC(=O)C1(C#N)CC1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@H](O)C2)cc1	1772580840	KWUBSPFMNQESJP-AVRWGWEMSA-N	445.563	4.006	30	1	IIEF	
CCC=CC=C(C)C[C@H](C)C=C(C)C=CC[C@H](C)C(=O)C(=O)C1=C(N)O[C@@H]2CC(=O)O[C@@H]12	2356721255	ZEPCBSVEBNPRGO-UVPKRVSESA-N	441.568	4.477	30	1	IIEF	
CC[C@H]([C@H](C)O)[C@H](C)[C@@H]1O[C@@H]1C[C@H](C)C=C[C@@H]1O[C@]1(C)[C@@H]1O[C@@H](CC(=O)O)CC[C@H]1C	2356823178	GJPHSJPQSAVMRZ-AVJAQPMNSA-N	438.605	4.195	30	1	IIEF	
COC(=O)[C@@H](CC[C@H]1C[C@H](OC)N(C(=O)OCc2ccccc2)C1)/N=C/c1ccccc1	31905807	GBRRITNADBFKAB-RZUKNTPRSA-N	438.524	4.059	30	1	IIEF	
N#CC[C@]1(c2cccc3c2OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587334241	HTYUERATBBRZMH-RCZVLFRGSA-N	431.419	4.471	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cncc(Br)c2)N1	587678925	DNFTZPHDHKBAIY-QGHHPUGFSA-N	439.126	4.437	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC(=O)c2ccccc2)n1	587889898	FECLFYJLDIPHML-UHFFFAOYSA-N	438.314	4.351	30	1	IIEF	
CC(C)=CCC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC(=O)C(C(=O)O)=CC1	1857744220	QZNBRGOUJWFAPW-IEZKXTBUSA-N	430.541	4.464	30	1	IIEF	
C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)=CCn1c[n+](C)c2ncnc(N)c21	2356806602	VVRFXPZHQHNJQY-BYZDPKAOSA-N	438.640	4.334	30	1	IIEF	
CSc1ccc(/C=C2\N=C(c3ccccc3)N(/N=C3\C(=O)Nc4ccccc43)C2=O)cc1	1089770	UOFUWGXMINBKEP-QNGOZBTKSA-N	438.512	4.395	30	1	IIEF	
Cc1c(S(=O)(=O)/N=C(\NN)Nc2ccc(Cl)cc2)sc2ccc(Cl)cc12	6010075	VZOXVAVAGUOFGQ-UHFFFAOYSA-N	429.354	4.137	30	1	IIEF	
C=CCN(C)CCN1C(=O)[C@H](O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21	27737936	LENOIHWVGXSICW-NHCUHLMSSA-N	432.973	4.007	30	1	IIEF	
O=C(O)CCCC(=O)N1C/C(=C\c2ccccc2F)C(=O)/C(=C/c2ccccc2F)C1	64417449	IKLKZVMWKBBBTA-KLCVKJMQSA-N	425.431	4.098	30	1	IIEF	
O=C(c1ccc(F)cc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21	95878777	UGTAUZFIGPKEPI-QGUKFAFCSA-N	444.481	4.354	30	1	IIEF	
COc1ccc(-c2nc3ncccn3c2/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	169323257	HEVFCWNFRYDGGC-ZHACJKMWSA-N	445.475	4.327	30	1	IIEF	
Cc1c(Oc2ccccc2OCCn2ccc(O)nc2=O)cc(F)c2ccc(C#N)cc12	1772600878	OIPOKGOOHCBAPR-UHFFFAOYSA-N	431.423	4.293	30	1	IIEF	
C=CCc1cc2c(cc1OC(C)(C)[C@@H]1C[C@]34C[C@@H](CC=C)C(=O)C[C@@]3(OCO4)O1)OCO2	2356537497	UQRCDWFJPARMMK-WRWCPAJBSA-N	442.508	4.085	30	1	IIEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)C=C[C@H](C)C[C@H](C)CC=C[C@H]3[C@H]1O	2356621494	CZWPJPMFISENGB-KROVPDJCSA-N	435.608	4.052	30	1	IIEF	
C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@@H]2CC[C@]3(OC(C)=O)C(=O)COC(C)=O)[C@@]2(C)CCC(=O)C=C12	2356745239	NDWXMYIKFODOCL-HDOSMKFXSA-N	442.552	4.119	30	1	IIEF	
O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCCc1ccccc1	35271695	DTXSHIHLPJTPHO-XMMPIXPASA-N	432.520	4.282	30	1	IIEF	
C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12	100829599	YTOWGNDHXAGFBR-IFEHCGNISA-N	448.600	4.257	30	1	IIEF	endogenous,in-man
COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)OC(=N)[C@@H]2C#N)cc1	169721892	LXODZJXZYHWGBU-PRCFCKQXSA-N	432.476	4.344	30	1	IIEF	
CC1=C[C@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C	253681787	DUFROUYQIBXFJS-ZJMZDUGASA-N	438.564	4.338	30	1	IIEF	
C/N=C1/N[C@H](c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)CN1C(=O)OC(C)(C)C	473119069	MDUMWMMHOGOSSU-FQEVSTJZSA-N	433.512	4.287	30	1	IIEF	
Nc1cc(C(F)(F)F)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892697	LEDNUGNDXKEFOT-UHFFFAOYSA-N	446.212	4.213	30	1	IIEF	
C=C(CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O)[C@H](C)O	2356433100	WSQAPTBHFZVTMV-KRWDZBQOSA-N	426.509	4.344	30	1	IIEF	
C[C@@H]1CN(c2nnc(Cc3ccccc3)c3cc(C#N)ccc23)CCN1c1ccc(C#N)cn1	169354074	KPVVMFCIFICDNF-LJQANCHMSA-N	445.530	4.074	30	1	IIEF	
CCOC(=O)[C@@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332233	CTPXCTXUXKPWCJ-DHLKQENFSA-N	431.419	4.220	30	1	IIEF	
Cc1cc(NC(=O)[C@@H](C)n2ccc(-c3cc(Cl)ccc3C#N)cc2=O)ccc1C(=O)O	1772629539	YMJHGUUNZKRDJI-CQSZACIVSA-N	435.867	4.247	30	1	IIEF	
CCOCN1C(C)=C(C(=O)OCC)[C@@H](C#Cc2ccccc2)C(C(=O)O)=C1c1ccccc1	13764352	MKAJQJWETORWFU-JOCHJYFZSA-N	445.515	4.297	30	1	IIEF	
C/C=C(/C)C(=O)O[C@H](C)C/C=C\C(=O)O[C@@H]1CC[C@@H]2[C@@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C	238762265	ZGTBDTSFLOZSSV-RZHOOMCVSA-N	446.584	4.465	30	1	IIEF	
C[C@H]1CCCN1CCCOc1ccc(/C(CN2CCCCC2=O)=N/OC(C)(C)C)cc1	299822588	BEANPAMAANUICN-FXFSXJFASA-N	429.605	4.472	30	1	IIEF	
CC1(C)C=C(n2cc(Br)cc(Br)c2=O)c2cc(C#N)ccc2O1	27553083	NMLPUAWOWNTZQC-UHFFFAOYSA-N	436.103	4.305	30	1	IIEF	
O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68562805	KZQGNZNEWGSJPF-UHFFFAOYSA-N	429.151	4.115	30	1	IIEF	biogenic
COc1ccc([C@@]2(c3c(N)sc4c3CCC4)CC(=O)c3cc(C)cc(N)c3O2)c(C#N)c1	587414575	NBWQBYFNXCBAPO-RUZDIDTESA-N	445.544	4.499	30	1	IIEF	
COc1ccc(NN=C(C(C)=O)[C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587747571	MISKYVMOEFQMMU-QKVFXAPYSA-N	448.336	4.403	30	1	IIEF	
N#Cc1cccc(CN2CCC(N3CC(c4ccccc4)(c4ccccc4)NC3=O)CC2)c1	34802340	QEVOAVBRSZFZGI-UHFFFAOYSA-N	436.559	4.492	30	1	IIEF	
C[C@@H](F)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12	223658214	NPSDEEPMBSDBDB-UZLBHIALSA-N	431.540	4.445	30	1	IIEF	
CCCC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O	587880964	HSPVJAPJOMDISJ-UHFFFAOYSA-N	447.318	4.141	30	1	IIEF	
N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(N3CCOCC3)n2)cc1	26294437	QVMFPVKLIMNGAA-UHFFFAOYSA-N	441.322	4.221	30	1	IIEF	
CC[C@H](C)[C@H](C[C@H](S)Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	253633301	ISTKWBSLHGAZTL-HAFPXEGZSA-N	429.582	4.098	30	1	IIEF	
CCCCCCCCCC(=O)CC(=O)N[C@H]1CCCc2cc3c(O)nc(O)nc3nc21	587553101	FLFJZKIHPDTNRS-SFHVURJKSA-N	428.533	4.030	30	1	IIEF	
Cc1c(O)ccc2c1[C@@](CCc1ccc(F)cc1)(c1cccc(C#N)c1)N[C@H](C(=O)O)C2	963521177	ASKVEPBSESVCHE-BKMJKUGQSA-N	430.479	4.187	30	1	IIEF	
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3OC)cs2)cc1	1857746017	QMPAKLUOYZNDSW-UHFFFAOYSA-N	440.546	4.270	30	1	IIEF	
CC(=O)OC=CC(=COC(C)=O)C[C@@H]1OC(=O)[C@]2(CCC=C(C)CCC=C(C)C)O[C@H]12	2356493054	JFMWOOZGJZXDMD-WMTXJRDZSA-N	432.513	4.436	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(c2ccc(Br)cc2)N1	587677576	HYYJNSQSDFNHSL-QGHHPUGFSA-N	427.111	4.327	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)CCC(=O)O	587880630	VGODPZKFRLIBQZ-UHFFFAOYSA-N	432.303	4.060	30	1	IIEF	
CC(C)(C)c1ccc(-c2nnn([C@@H](Cc3ccccc3)C(=O)NO)c2C#CC2CC2)cc1	1857583227	LERROIJXRINUAL-QHCPKHFHSA-N	428.536	4.293	30	1	IIEF	
CCO[P@@](=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	13472493	PTSHMCCZVCAMNJ-IPBJYNAHSA-N	436.448	4.141	30	1	IIEF	
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](Nc2ccccc2)c2ccccc2)CC1	13833330	HBGPXVSHANSTKF-FTJBHMTQSA-N	439.563	4.342	30	1	IIEF	
Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(Cl)nc(C#N)c4[nH]3)c2)cc1	586931204	NSGCKGIAANXSJO-UHFFFAOYSA-N	437.912	4.284	30	1	IIEF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C#N)cc3[nH]2)C[C@H](C)O1	586969011	RWSDXXNLIPQBKI-GJZGRUSLSA-N	430.537	4.284	30	1	IIEF	
CCOC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1C	587884454	LLNUTGPYTIJAHH-UHFFFAOYSA-N	443.330	4.372	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(I)c(C(=O)O)c1	587917741	PKNNDAUQOSZTQV-UHFFFAOYSA-N	426.637	4.360	30	1	IIEF	
CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(OC(F)(F)F)cc3O2)cc1	1857772342	IGARLPIFTKFVAH-YJBOKZPZSA-N	436.382	4.386	30	1	IIEF	
CCCCCC=CC[C@@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@@H](CCC(=O)O)OC(C)=O	2356780962	HFAAZEPLFUTAKQ-GBXCKJPGSA-N	432.513	4.233	30	1	IIEF	
CC(C)(C)NC(=O)[C@@H](c1ccc(C#N)cc1)n1c(=O)c(-c2ccccc2)nc2ccccc21	95568733	NUWRMWJHSGLYQL-XMMPIXPASA-N	436.515	4.439	30	3	IIEF	
C=C(C(=O)OCCCCCCN1CCN(C)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	73294830	WPJBAGILMUDPDX-PMOQBDJRSA-N	430.633	4.235	30	1	IIEF	
O=C1C(=O)c2ccccc2C(=O)/C1=C(\c1ccccc1)c1c(O)c(O)c2ccccc2c1O	169714712	VJBPARJJBIBHGH-VZCXRCSSSA-N	436.419	4.407	30	1	IIEF	
C=CCC[C@H]1CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(cccc2N2CCCC2)O1	96021326	RDWLYXXJSGOBRY-NRFANRHFSA-N	442.581	4.214	30	3	IIEF	
CC[C@H](C)[C@@H](S)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	29549293	GCAAQVSJZSXZDY-MQYXYMALSA-N	429.582	4.098	30	1	IIEF	
Cc1cc(C#N)cc(Cl)c1Nc1nc(Cl)cn([C@@H](COCCF)C2CC2)c1=O	95601893	MSXQPFBFHYBPFZ-HNNXBMFYSA-N	425.291	4.411	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(C(F)(F)F)nc1	473201209	YOMLUJUEGUEQMZ-UHFFFAOYSA-N	438.362	4.099	30	1	IIEF	
N#CC[C@@]1(c2cccc3c2OCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587334239	HTYUERATBBRZMH-DHLKQENFSA-N	431.419	4.471	30	1	IIEF	
CC(C)CS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587896104	KZEYRKANLBXRPN-UHFFFAOYSA-N	438.376	4.134	30	1	IIEF	
CN1C(=O)C[C@@H]2CN[C@@](CB3OC(C)(C)C(C)(C)O3)(c3ccc(F)cc3)c3cccc1c32	963021489	GGJXOKHIBUMPHB-CPJLOUKISA-N	436.336	4.215	30	1	IIEF	
CCCCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(C[C@H](C)O)OC=C3[C@@H]12	2356621049	NOYCARDZFHRQBB-VYRLLOQTSA-N	430.541	4.322	30	1	IIEF	
C=CCSc1nnc2c(n1)O[C@@H](c1ccncc1)Nc1ccc(Br)cc1-2	2470563	AQPPKRKTWCDWJB-INIZCTEOSA-N	428.315	4.477	30	1	IIEF	
C[C@@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1c(O)ccc2ccccc12	49114984	MQGPNPQECRYIHR-ZXCVBSDHSA-N	427.298	4.251	30	1	IIEF	
COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NC(=O)[C@@H](C)N	299831835	ZTQDVYAVAUNHES-RZIFZGNASA-N	436.508	4.070	30	1	IIEF	
COc1c(F)ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1C	473200889	IZPKLQDZSVAZDA-UHFFFAOYSA-N	431.420	4.142	30	1	IIEF	
N#Cc1ccccc1Oc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887108	AGRKNBHOTFHSPI-UHFFFAOYSA-N	437.286	4.158	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cnn([C@H]2CCCCO2)c1I	587917921	WGLQSBAENKUKPK-MRXNPFEDSA-N	442.684	4.249	30	1	IIEF	
Cc1c(N)c(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F	587893400	RMAYSMPSFLTYDF-UHFFFAOYSA-N	444.131	4.496	30	1	IIEF	
CCC=CC=C(C)C[C@H](C)C=C(C)C=CC[C@H](C)C(=O)C(=O)C1=C(N)O[C@H]2CC(=O)O[C@@H]12	2356721252	ZEPCBSVEBNPRGO-AJGMTHFWSA-N	441.568	4.477	30	1	IIEF	
C#CCOc1ccc(CCNC(=O)[C@@H](OC(C)(C)C#C)c2ccc(Cl)cc2)cc1OC	43080534	ZWGFRNRSWCPCNR-QHCPKHFHSA-N	439.939	4.189	30	1	IIEF	
Cc1cccc(-c2nn(C(=S)Nc3ccc(C#N)cc3)cc2-c2ccc3ncnn3c2)n1	72127761	ZKFDXBQDFIAXCN-UHFFFAOYSA-N	436.504	4.080	30	1	IIEF	
CCOC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]21	118922487	GOGXJJFEGIQAEA-XCRKQCNNSA-N	438.564	4.095	30	1	IIEF	
C[C@@H]1CN(c2nc(SCCc3cccnc3)c(C#N)c3c2COC(C)(C)C3)C[C@@H](C)O1	219411738	MERFCYNSVRDEON-IAGOWNOFSA-N	438.597	4.148	30	1	IIEF	
CCOc1cc(/C=C\[N+](=O)[O-])cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O	587877436	KFHSYWOZZDLPTN-CLFYSBASSA-N	449.290	4.056	30	1	IIEF	
CC[C@@H](C)NC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc(C#N)cc1	82158671	HMCBEIKDWCGVPX-MRXNPFEDSA-N	445.523	4.173	30	1	IIEF	
O=C(c1cccc(F)c1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21	95877846	HAEFDHOOLNZLJH-DNRSQYFGSA-N	444.481	4.354	30	1	IIEF	
N#Cc1nc(Cl)cc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c12	587157122	GLFWOAUBEURWHU-UHFFFAOYSA-N	447.655	4.220	30	1	IIEF	
COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1ccc(C#N)cc1	261177872	VHKBZIRXFGGKIV-IBGZPJMESA-N	435.867	4.228	30	1	IIEF	
CCCn1cc(C(=O)O)c(=O)c2ccc(Oc3ccnc(Nc4ccc(C#N)cc4)n3)cc21	473133093	XGICXTVYOWPHKK-UHFFFAOYSA-N	441.447	4.307	30	1	IIEF	
COc1ccccc1[C@]1(c2cccc(C#N)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963226340	LMTNJXJJDMTDRE-SQHAQQRYSA-N	435.483	4.006	30	1	IIEF	
Cc1cnc(-c2nc(C(=O)N[C@@H](C)c3ccc(C(=O)NO)cc3)c(C3CC3)s2)s1	1857535065	QJHZANZKPYWQHQ-NSHDSACASA-N	428.539	4.062	30	1	IIEF	
C[C@@](O)(COc1cccc(OC(F)(F)F)c1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857600098	JOVLIAHSCGYDJR-QGZVFWFLSA-N	448.319	4.244	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC=C(C)[C@H](O)[C@@H]3[C@H](O)[C@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	2356382719	LIXVTMWBYCIOIH-KHRDDHELSA-N	438.564	4.098	30	1	IIEF	
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]43C)[C@H]2CC[C@]12O[C@@H]1C[C@@H](C)CN[C@@H]1[C@H]2C	12670994	CLEXYFLHGFJONT-QTPGOZQGSA-N	425.613	4.181	30	1	IIEF	
N#Cc1nc(Nc2ccccc2OCCCn2ccnc2)c2ncn(C3CCCC3)c2n1	13584947	JJNKDTWKWYLERH-UHFFFAOYSA-N	428.500	4.222	30	1	IIEF	in-vivo
N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3cc(F)ccc3F)CC2)cc1	72102452	SZCJPADZLMILRQ-DEOSSOPVSA-N	432.474	4.215	30	1	IIEF	
CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCCC#N)cc1	82192314	BPKDGMVBBWCPJR-OUDWPGAXSA-N	445.563	4.039	30	1	IIEF	
COC(=O)C[C@@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340951	WFBVFNIVVCCYSM-NOZRDPDXSA-N	431.419	4.220	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1OCC(F)(F)F	587892734	LUZXQVZFQOSOSU-UHFFFAOYSA-N	431.241	4.348	30	1	IIEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1N	587893264	YCMSSQVRQDTTKB-UHFFFAOYSA-N	426.225	4.176	30	1	IIEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@]4(OC)[C@H](C)[C@H](C)OC(=O)[C@@H]4[C@@H]3C2=CO1	2356454774	XGXRGYADYVZCTF-VIPWELRRSA-N	448.943	4.408	30	1	IIEF	
C=C(C)[C@H](O)CC[C@]1(C)CC=C(COC)C(=O)[C@H](CC(C)=O)[C@H]1C=COC(=O)C=C(C)C	2356619354	CZICNTPMRXWHHG-FCBCXNLDSA-N	446.584	4.490	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(OC)c(OC)cc12	102819906	PNCLVJZOCAWHJW-JAIQZWGSSA-N	427.428	4.034	30	1	IIEF	
CC(=O)CCC(=O)OCC[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	253638669	SCBRQYALIKAGRM-HIALUIHCSA-N	444.568	4.214	30	1	IIEF	
NCCOc1c(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587880517	PFBPJBDMMYVRTR-UHFFFAOYSA-N	446.161	4.348	30	1	IIEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1-n1cnc(C)c1	587880919	GTJJPSKYOJIQPF-UHFFFAOYSA-N	428.319	4.207	30	1	IIEF	
N#Cc1cccc(NC(=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c1	1857588334	ZLOSUTFQIDLZMJ-UHFFFAOYSA-N	440.484	4.187	30	1	IIEF	
CC1=CC(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2[C@H](O)C=C(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2	2356425253	JTYNVLZPECDEQA-BVEOVUMDSA-N	436.548	4.375	30	1	IIEF	
CC(C)C[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1	40764188	ZQCQFIFTSDGLPN-JKSUJKDBSA-N	436.277	4.194	30	1	IIEF	
CC1=C2C(=O)[C@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]12O[C@@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C	169302698	CLEXYFLHGFJONT-RIQWILOVSA-N	425.613	4.181	30	1	IIEF	
CC(C)NC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl	587880889	GABGQUAOSLQPCU-UHFFFAOYSA-N	437.754	4.495	30	1	IIEF	
CN1C(=O)N(C)[C@@H]2[C@@H]1N=C(SCc1ccc(Cl)cc1)N2/N=C/C=C/c1ccco1	1857755120	ILCIBUSBJCZGCJ-MXGGEJMFSA-N	429.933	4.186	30	1	IIEF	
C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	103993862	NVGHHYZDOYMXIK-FQEVSTJZSA-N	428.441	4.149	30	1	IIEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[C@@H](O)c1ccccc1	587881195	PRGIVJHCRLITNR-DEOSSOPVSA-N	439.342	4.368	30	1	IIEF	
CC(C)c1nn(C)c2c1[C@]1(NCC2)C(Cl)=C(NCc2ccccc2)C(=O)c2ccccc21	962915880	ICKBAYIFCUTPOZ-SANMLTNESA-N	446.982	4.369	30	1	IIEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCC(C)CC3)cc2)nc1C	1857540216	XYDOLUDEDQVZGA-OVVQPSECSA-N	442.633	4.216	30	1	IIEF	
CC(=O)OC=CC(=COC(C)=O)[C@@H]1C[C@H]2O[C@]2(CCC=C(C)CCC=C(C)C)C(=O)O1	2356444606	AVAOMIATUZYAAC-ZDXQCDESSA-N	432.513	4.436	30	1	IIEF	
CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)CCCCCC	2356590028	BXFPGPRDNQSKKM-BPJRBCGYSA-N	445.685	4.218	30	1	IIEF	
C[C@H]1SC2=NC3=C(c4ccccc4C3=O)[C@@H](c3ccc(Br)cc3)N2C1=O	1626653	SBLIENYMLFEZBF-BMLIUANNSA-N	425.307	4.431	30	1	IIEF	
CCCCC#C[C@H]1C=C[C@H](Oc2cc(OC)c(OC)c(OC)c2)[C@H](COC(=O)OCC)O1	8017619	AMVKWTQCXHLFRT-JLMWRMLUSA-N	448.512	4.150	30	1	IIEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3(OC)[C@H]1C5	13492430	GGPUEQWICZXJLV-NVSKSXHLSA-N	428.532	4.013	30	1	IIEF	
CCOCN1C2=C(C(=O)Nc3ccccc3F)C(=O)CCN2c2cc3ccccc3cc21	13817204	DBZUVHYEIURUSP-UHFFFAOYSA-N	431.467	4.422	30	1	IIEF	
COc1ccc2c(c1)c(OCc1ccccc1)c(/C(O)=N/c1nn[nH]n1)n2-c1ccccc1	28767626	AZQZRULIKSHPNS-UHFFFAOYSA-N	440.463	4.368	30	1	IIEF	
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCc1ccc(N=[N+]=[N-])cc1	29206611	OAYDMTVHPKDZQE-CLAROIROSA-N	434.496	4.422	30	1	IIEF	
CCOC(=O)C[C@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587729383	CMGAENNGJDHPFC-LRTDBIEQSA-N	431.305	4.191	30	1	IIEF	
O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	95874510	DOLYNPQUDYQKRG-UODIDJSMSA-N	447.554	4.044	30	1	IIEF	
CCCCCCCCCCCCCCCCC(=O)COC1=C(O)O[C@@H]([C@@H](O)CO)C1=O	100818693	MFPKDPNOUAYCNE-UNMCSNQZSA-N	442.593	4.492	30	1	IIEF	
COc1ccc(NN=C(C(C)=O)[C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587747570	MISKYVMOEFQMMU-LAJNKCICSA-N	448.336	4.403	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c(N2CCCCC2=O)c1	587894149	BKJCUALASXLABQ-UHFFFAOYSA-N	433.310	4.360	30	1	IIEF	
N#Cc1cc(Br)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896887	RBXHPFZFYMYAOM-UHFFFAOYSA-N	428.138	4.399	30	1	IIEF	
Cc1cccc(-c2[nH]c(CNc3cc(C#N)cc(N(C)C)c3)nc2-c2ccc3ncnn3c2)n1	113388432	XXNVWTNREKGECR-UHFFFAOYSA-N	449.522	4.040	30	1	IIEF	
CC[C@H](C#Cc1ccccc1)N1[C@H]2CC[C@@H]1C[C@H](n1c(=O)c(C(=O)O)nc3ccccc31)C2	114764953	BFNKTHMDOOWTGN-CZYKHXBRSA-N	441.531	4.093	30	1	IIEF	
N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)c(F)c3)c(Cl)c2)cn1	140209822	JRGUXUGVJAXEDD-UHFFFAOYSA-N	442.857	4.256	30	1	IIEF	
O=C(c1ccccc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21	95604331	NWUYLRQWYSDAMH-ZSQFBXSQSA-N	426.491	4.215	30	1	IIEF	
COc1ccc2c(c1)[C@@]1(CC3=C(C)c4cc(O)c(O)cc4OC3=CC1=O)N(C(C)C)CC2	962088181	FJAVYRBVXRGYTN-AREMUKBSSA-N	433.504	4.291	30	1	IIEF	
CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)ccn1	1772580211	MCZQGTUALZBNEC-BJMVGYQFSA-N	448.475	4.155	30	1	IIEF	
O=C1Nc2ccc(Cl)cc2C1=NNc1nc(-c2ccc3c(c2)OCO3)nc2ccccc12	1772652867	YAOLIAVBYLLYQD-UHFFFAOYSA-N	443.850	4.447	30	1	IIEF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@]1(O)[C@@H]2C	2356535427	YWWQQPDLTAKFSH-WPTNIXJMSA-N	444.612	4.008	30	1	IIEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)c3ccccc3F)[C@H]12	473247706	GDTRNVAJTGIYDC-AWEXJBFHSA-N	430.472	4.149	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(c2cccc(Br)c2)N1	587678140	JQFHMPNUPHUGEP-QGHHPUGFSA-N	427.111	4.327	30	1	IIEF	
O=C(Nc1nnc(C(F)(F)F)s1)NC(CC(F)(F)F)(C(F)(F)F)C(F)(F)F	1857598279	KNUFJBSQZOGEDL-UHFFFAOYSA-N	444.201	4.494	30	1	IIEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC([C@H](C)[C@H](C)O)=C(C(=O)OC)[C@@H]3C2=CO1	2356603087	XINDMVOXUMLKKE-QWQDIMCCSA-N	448.943	4.311	30	1	IIEF	
O=C1/C(=C/c2ccc(O)c(O)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(O)c1	13479062	MRNIEEPMKYWDTA-CLVAPQHMSA-N	429.472	4.061	30	1	IIEF	
COc1ccc2nccc([C@H]3CN(C4CCN(Cc5ccc(C#N)cc5)CC4)C(=O)O3)c2c1	28893622	LZRXJGYRQJPRJM-RUZDIDTESA-N	442.519	4.273	30	1	IIEF	
CCCCCCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@H]1O	58503217	MAYZCMPFYBSQGF-WSOYEBOPSA-N	427.670	4.221	30	1	IIEF	
CCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)cccc2-c2ccccc2)c1	73196799	PPNULZYRSSLFSN-UHFFFAOYSA-N	434.513	4.401	30	1	IIEF	
COc1cccc(/C(O)=N/c2ccc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2)c1	82081858	FQLCVKWNHMAHIT-UHFFFAOYSA-N	434.452	4.067	30	1	IIEF	
CC(=O)OC[C@H](C)c1c(O)c(OC(C)=O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@]12C	86004388	KSHBYAFCTIHCOD-BUBHHJDNSA-N	446.496	4.166	30	1	IIEF	biogenic
C=C(CCC[C@H](C)OC(C)=O)[C@@H]1[C@H](OC(C)=O)OC=C2[C@H]1CC(=O)O[C@@H]2CC=C(C)C	238733957	BTCIIVQGCNICAR-LZGVSAPHSA-N	434.529	4.372	30	1	IIEF	
CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587731141	HKSSMDJWJBXRQW-UYTHQXMGSA-N	431.305	4.188	30	1	IIEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCC[S@](C)=O)C1=O	2356794301	HVIOICLJNGAQED-YCQURGNYSA-N	447.641	4.381	30	1	IIEF	
CCOC(=O)[C@H]([C@H]1CCCc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O)[N+](=O)[O-]	587097014	GNRGQTQRKRGXQX-HJPURHCSSA-N	430.460	4.383	30	1	IIEF	
O=Cc1c(Br)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F	587894218	DHLSSMWOHLRMOJ-UHFFFAOYSA-N	443.099	4.418	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(OC)cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c1O	14727644	IJQRCAZPGFDXPF-MRXNPFEDSA-N	440.492	4.363	30	1	IIEF	endogenous,in-man
N#Cc1ccc(Cn2cncc2CNc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1	26978465	ZDHCZPBJZQRBMP-UHFFFAOYSA-N	428.517	4.248	30	1	IIEF	
CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Br)cc2Br)C[C@H]1C	103245133	CGVJQKNRIDKODW-PSLIRLAXSA-N	431.124	4.296	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(Cl)ccc1C#N	473194830	RYVZYBIDKZGXHD-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
CC1=C[C@@H]2C=CC[C@H](C)[C@H](O)[C@H](C)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C	2356420805	OCBTZMPHBHPALF-ISCUPUACSA-N	433.592	4.261	30	1	IIEF	
CC(=Nc1ccccc1S(=O)(=O)O)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356862253	UYGABRASOQZTPT-UHFFFAOYSA-N	434.473	4.084	30	1	IIEF	
CO/N=C(/C)CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1	8035639	NJTHHKQVCFDLLW-SNEQDZQASA-N	447.531	4.463	30	1	IIEF	
CC(=O)c1cc(-c2ccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc2)c(Cl)s1	82065570	ZSFPZOLPMIMECN-KRWDZBQOSA-N	431.945	4.055	30	1	IIEF	
CC(=O)c1ccc(-n2cccn2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878852	WVMQDWDXOLPYRP-UHFFFAOYSA-N	426.303	4.092	30	1	IIEF	
CCOC(=O)C(=CNc1ccc(C#Cc2cc(Cl)ccc2OC)c(C)c1)C(=O)OCC	587900302	LYUMDRDQKWHLSL-UHFFFAOYSA-N	441.911	4.479	30	1	IIEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)ccc1I	587917905	VVTLPPJAYHXNHI-UHFFFAOYSA-N	426.637	4.140	30	1	IIEF	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1	1857551966	DEFLQTCALFIEJY-VPJBUDDNSA-N	432.442	4.260	30	1	IIEF	
C[C@@H]1/C(=N/N2C(=O)CNC2=S)C[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1	45350448	DODBARXJZOZRNB-QJIOVAHFSA-N	447.391	4.478	30	1	IIEF	
OC[C@@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN12	95876947	CHIYZMKJZBAWLO-SMIHKQSGSA-N	434.546	4.405	30	1	IIEF	
CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)CC1	100810734	UIMKRFLNNMPCEJ-WRALFONMSA-N	446.657	4.058	30	1	IIEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)[C@H](O)O2)C[C@@H](O)C[C@@H]1O	102193654	IYBKBIPCYPEBEW-NIZCPKHKSA-N	446.628	4.012	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	299813115	VOKBOMKQXKLQSI-AZNQQMGDSA-N	438.520	4.198	30	1	IIEF	
O=C[C@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587537990	CFGUHWFZTNYTBV-WIYYLYMNSA-N	425.234	4.211	30	1	IIEF	
CS(=O)(=O)Nc1ccc(C/N=C(\S)NC(c2ccccc2)c2ccccc2)cc1F	13672922	SWMKOOAWFQFTCD-UHFFFAOYSA-N	443.569	4.362	30	1	IIEF	
CCCCNC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc(C#N)cc1	82160052	PJKYMIQCHAMYPD-UHFFFAOYSA-N	445.523	4.174	30	1	IIEF	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(OCc3ccccc3)C[C@H]1C)C2=O	73295861	SPYONLUZMGZZAO-ZLOXQWCVSA-N	428.868	4.381	30	1	IIEF	
N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3)cc1	95877603	KSRSPSRTZWYQIX-OPXMRZJTSA-N	427.479	4.354	30	1	IIEF	
COc1ccc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccccc2)cc1O	103187157	XKBDQHAWEUPRMI-NFRIGNNNSA-N	433.489	4.266	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)c(C(=O)O)c1	587891401	CGMZDGHGCXOEEJ-UHFFFAOYSA-N	446.208	4.301	30	1	IIEF	
CC(C)c1nn(C)c2c1[C@@]1(NCC2)C(Cl)=C(NCc2ccccc2)C(=O)c2ccccc21	962915876	ICKBAYIFCUTPOZ-AREMUKBSSA-N	446.982	4.369	30	1	IIEF	
CC1(C)CC2=C(Sc3ccccc3N2)C(=O)[C@@H]1C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1	102953466	UAYKZFUJHZESKQ-QGZVFWFLSA-N	437.477	4.147	30	1	IIEF	
NS(=O)(=O)c1ccccc1-c1ccc2[nH]c(C#Cc3ccc(C(F)(F)F)cc3)nc2c1	117139987	SYGWQFIVYUDURB-UHFFFAOYSA-N	441.434	4.296	30	1	IIEF	
N#C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587518066	ZUXOWPPFTRBVGY-FQRUVTKNSA-N	430.504	4.452	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)([C@H]2CCN2C(=O)OC(C)(C)C)N1	587762995	WHKHIIYUSBMHOA-URFZZILJSA-N	438.341	4.241	30	1	IIEF	
CCOC1=C(Nc2ccc(C(=O)O)cc2)[C@]2(NCCc3cccc(-c4ccccc4)c32)C1=O	962658490	CZRRSZPDUUSCSW-MHZLTWQESA-N	440.499	4.336	30	1	IIEF	
CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3ccc(C)cc3)S2)S[C@]1(C)c1ccccc1	1857769226	BIMVYPZHJYYEBT-ZAVKOYKVSA-N	436.562	4.294	30	1	IIEF	
Cc1cc(NC2=C(Cc3cccc(C#N)c3)C(=O)CCC2)ccc1C1=NNC(=O)C1(C)C	13587316	HFPJOEDYSNNHMV-UHFFFAOYSA-N	426.520	4.389	30	1	IIEF	
C=C(C)CN1CC[C@]23c4c5ccc(OC)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)[C@H]1C5	26728263	LAVVYFYZWOMWFT-NVSKSXHLSA-N	429.516	4.307	30	1	IIEF	
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCC(O)CC1	45196349	LEPBTSNYGDIECI-UHFFFAOYSA-N	441.531	4.443	30	1	IIEF	
Cc1cccc(-c2[nH]c(CNc3cc(C#N)ccc3N(C)C)nc2-c2ccc3ncnn3c2)n1	113393995	CSFCQZGWCYRHAU-UHFFFAOYSA-N	449.522	4.040	30	1	IIEF	
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]43C)[C@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C	238745574	CLEXYFLHGFJONT-QDWDECSQSA-N	425.613	4.181	30	1	IIEF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(C#N)c3[nH]2)C[C@@H](C)O1	586968209	LPQHUZXXFKEHJA-GASCZTMLSA-N	430.537	4.284	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@]2(O)CC[C@]3(C)C(=CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	2356323257	ALCLUXFHTOCAMM-BYYZZEIOSA-N	433.548	4.082	30	1	IIEF	
C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1	96924046	RYJIFDGJKXVMLX-UHFFFAOYSA-N	425.510	4.132	30	1	IIEF	
C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cc(F)ccc2O)(c2ccccc2)CC1	100941935	QMXNMCBRGFCGPH-OGAOHHHESA-N	426.488	4.054	30	1	IIEF	
COc1cc(Br)c(CC(=O)N2C=CC(=O)C[C@H]2c2ccccc2)cc1OC	115224229	FQOROXQYOIEESQ-SFHVURJKSA-N	430.298	4.065	30	1	IIEF	
C/C=C(/C)C(=O)OC/C=C(/C)C(=O)O[C@@H]1CC[C@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C	238740355	BFDFKFBPZSVMDC-UGCUCZEUSA-N	432.557	4.076	30	1	IIEF	
COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCCn1ccnc1/C=N/O)CC2	299819199	AWFSOTAXOZSKFY-QTPRHWQCSA-N	434.540	4.136	30	1	IIEF	
COc1ccc2c(c1OC)[C@H](Cc1ccc(CC=O)cc1)N(C(=O)c1ccccc1N)CC2	963153645	AVTYBTWCMKHVCD-QHCPKHFHSA-N	444.531	4.010	30	1	IIEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)NC2CCCCC2)[C@@]13C(=O)O	100984816	QLQVPQVVTMLDNE-TWWIKBTISA-N	427.585	4.360	30	1	IIEF	
CC1=NOC(=O)[C@H]1[C@@H](c1cccc(Br)c1)c1c(C)nn(-c2ccccc2)c1O	101100068	UOWWADZSEJHOTH-MOPGFXCFSA-N	440.297	4.330	30	1	IIEF	
N#Cc1c(-c2cccc(C(F)(F)F)c2)nc(SCCC(=O)Oc2ccccc2)[nH]c1=O	103219108	QLFVEUMGVGDWIM-UHFFFAOYSA-N	445.422	4.415	30	1	IIEF	
N#C[C@@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc[n+](Cc2cccc(Cl)c2)c1	169730369	JZJGOQKWLKRITH-PZJWPPBQSA-N	442.882	4.424	30	1	IIEF	
COc1cccc(-c2nnc(CSc3nnc(/N=C/c4ccccc4O)s3)o2)c1	299821642	GDRSUALDAFATKZ-KEBDBYFISA-N	425.495	4.345	30	1	IIEF	
Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnc2c(C#N)cnn12	587350624	XTOKDJWRPGVXTL-XUZZJYLKSA-N	428.423	4.028	30	1	IIEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br	587878894	XZOQBGZBJMXHPZ-UHFFFAOYSA-N	427.125	4.475	30	1	IIEF	
N#CC[C@@]1(c2cc(F)ccc2F)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962920220	DKXFVMTVVGVOSQ-LADGPHEKSA-N	436.414	4.219	30	1	IIEF	
O=c1c2ccccc2nc2n1-c1ccc(Br)cc1/C2=N/N=C1/C=C(O)CCC1	1772629771	JHSJUGKHOJHQDT-JMFVNPTESA-N	435.281	4.281	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@H]2C[C@H](c3ccoc3)OC(=O)[C@]23O[C@H]3CCC(C)(C)[C@@H]1O	2356425918	NEPDHJLHSDTJJL-QMPPHOQRSA-N	446.540	4.107	30	1	IIEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC[S@@](C)=O)C1=O	2356794300	HVIOICLJNGAQED-UEYWXZRXSA-N	447.641	4.381	30	1	IIEF	
COc1cccc2c1oc1c3c(cc4c1c2nn4CCOS(C)(=O)=O)OC(C)(C)C=C3	26578553	MSYAAKDDTBIFTA-UHFFFAOYSA-N	442.493	4.105	30	1	IIEF	
Fc1ccc(/C(Cn2ccnc2)=N/O[C@@H](Cn2ccnc2)c2ccc(F)cc2F)c(F)c1	27553911	YKXDRMHJZOJDLE-YTWDJBGZSA-N	443.404	4.498	30	1	IIEF	
N#Cc1ccc(-c2nc(NC3CCCC3)ncc2C(=O)NCCc2cccc(F)c2)cc1	82159769	LSJKMODZWBGFKO-UHFFFAOYSA-N	429.499	4.481	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/OC[C@H]2CCCCO2)[C@]13C(=O)O	169342719	QOXACDYPUSFIJT-UWYUFZRUSA-N	443.584	4.483	30	1	IIEF	
CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587734628	RXBWDPSHQBPGLF-GTXQTCRKSA-N	431.305	4.188	30	1	IIEF	
CC(C)(C)OC(=O)Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccn1	587882381	WTVIYOZYXXOVQQ-UHFFFAOYSA-N	434.323	4.446	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(O)c(C(=O)O)sc2c1	587898583	JJCKGUUZASQKCF-UHFFFAOYSA-N	434.300	4.322	30	1	IIEF	
COc1cccc2cc3c(nc12)[C@@](c1ccccc1C#N)([C@@H]1CCC[C@H]1C(=O)O)NCC3	963046572	KUORLDIUIBAHPW-NYUJMHJJSA-N	427.504	4.005	30	1	IIEF	
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)CNCCCC)C3	1772606500	KOLNGAUJYAYCBL-OAQYLSRUSA-N	427.541	4.272	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C(=O)O[C@@H]2Cc2ccoc2)[C@@H]2CC[C@@H]3O[C@@]3(C)[C@@]12C	2356724830	ABVSCBIEDDZPKZ-LQBSGDPUSA-N	428.525	4.226	30	1	IIEF	
O=[N+]([O-])c1ccc(/N=C(\O)C(Br)(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1	68574039	AUDMIHQUWKFOTQ-UHFFFAOYSA-N	440.050	4.349	30	1	IIEF	biogenic
O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	95875184	NLUGONYAXCYBDK-UODIDJSMSA-N	447.554	4.044	30	1	IIEF	
Cc1nc2ncccn2c1C(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(Cl)c2)C1(C)C	101451964	RTYRPBCRONQBGK-BGYRXZFFSA-N	437.931	4.175	30	1	IIEF	
COc1cc2ncc3c(c2cc1OCc1cccs1)n(-c1ccc(C#N)cc1)c(=O)n3C	149656214	FGYCHNTUOXKYGT-UHFFFAOYSA-N	442.500	4.398	30	1	IIEF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C#N)cc3[nH]2)C[C@@H](C)O1	586969009	RWSDXXNLIPQBKI-GASCZTMLSA-N	430.537	4.284	30	1	IIEF	
C=CC(C)(C)[C@@]12C[C@H]3c4nc5ccccc5c(=O)n4[C@H](C)C(=O)N3[C@@H]1Nc1ccccc12	13904778	DNOJISVGBFLJOQ-BXVKCURFSA-N	426.520	4.146	30	1	IIEF	
N#CC[C@]1(c2cncc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587539998	GREVDZLYSLLUGM-GHTZIAJQSA-N	437.249	4.320	30	1	IIEF	
COc1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCCC2)cc1Br	1911570907	URJLFYODTFMNDE-UHFFFAOYSA-N	447.329	4.417	30	1	IIEF	
C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]23)[C@@](C)(OC(C)=O)CC[C@@H]1OC	2356823795	GOUURDSOZVLBEG-VCZVVLMXSA-N	436.589	4.451	30	1	IIEF	
C#Cc1ccc(NC(=O)c2cc(Cl)ccc2NC(=O)c2ccc(C(=N)N(C)C)cc2)nc1	40394360	VVQADOBQCCCLRJ-UHFFFAOYSA-N	445.910	4.108	30	1	IIEF	
O=C1Nc2ccccc2/C1=N/N=C1\SCC(=O)N1c1ccc(OCc2ccccc2)cc1	71329962	IPCFGPWVNDQXEV-PNHLSOANSA-N	442.500	4.058	30	1	IIEF	
CCCCCCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)CC(=O)c2cc(C)cc(N)c2O1	587386785	KMWRSXLNZUQKOV-NBGIEHNGSA-N	444.572	4.244	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(N3CCOCC3)cc2)N1	587776212	VRQOCVKIGYUWAG-NYHFZMIOSA-N	444.348	4.116	30	1	IIEF	
CN(C)c1cccc2c(S(=O)(=O)N/N=C(\c3ccccc3)c3ccc(O)cc3)cccc12	1857542843	DSULXLHKQMCWGV-OCEACIFDSA-N	445.544	4.342	30	1	IIEF	
CC(=O)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4cccn4C)ccc3O)CC2)cc1	66077429	RFIJCHCBEWIZJR-ZRDIBKRKSA-N	443.547	4.152	30	1	IIEF	
CCCCCCC[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC1CCCCC1	103270655	FEEPXWBVSYVDPQ-QFIPXVFZSA-N	445.604	4.207	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2nccc(Br)c12	587888080	CGOWCMMPAVPOCW-UHFFFAOYSA-N	437.124	4.343	30	1	IIEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(Cl)c(S(N)(=O)=O)c1	963188531	KEDIHPIRJXDRKJ-GMAHTHKFSA-N	437.952	4.200	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1C	13483066	KZQOYWLHGVKXBW-QPJICYPMSA-N	437.536	4.094	30	1	IIEF	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)sc2c1CC[C@@H](C)C2	28565337	WXBHDDCECOGPCJ-CYBMUJFWSA-N	436.555	4.073	30	1	IIEF	
C=CCNC(=O)[C@@H](N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1)C(Cl)(Cl)Cl	28953214	QEODWBSNZSDZTQ-WMLDXEAASA-N	440.758	4.326	30	1	IIEF	
CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@@H](OC(=O)CCC(=O)O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	33986230	QYQJIYPYLWZOPR-BTGMICCMSA-N	430.541	4.110	30	1	IIEF	in-vitro
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2C=C[C@@]3(C)[C@@H]([C@@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@@H]21	118933025	OFVRXMCBGYLWFO-ZGMGLBCWSA-N	426.578	4.484	30	1	IIEF	
COc1cc(C#Cc2cc(Cl)ccc2OC)c(I)c([N+](=O)[O-])c1	587917805	UBRPVLSNOVPPCP-UHFFFAOYSA-N	443.624	4.270	30	1	IIEF	
C=CCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1	12725711	MBEZJTMBALHNIB-UHFFFAOYSA-N	441.940	4.466	30	3	IIEF	
CCOc1ccccc1/N=C(\O)c1cc(S(=O)(=O)NCc2ccc(F)cc2)ccc1F	3031579	HPXIJMRSJRFQBC-UHFFFAOYSA-N	446.475	4.478	30	1	IIEF	
Cc1c(Nc2c(C#N)cncc2-c2coc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12	45254987	AWKZERSILQVXCP-UHFFFAOYSA-N	426.524	4.494	30	1	IIEF	
C=C(C)CN1CC[C@]23c4c5ccc(OC)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@@H]1C5	100896049	ILJDFKSSKHJSNQ-OAHAWELDSA-N	428.532	4.042	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(OC)ccc(OC)c12	101148191	DWKJVBVXVPBXIB-WQRHYEAKSA-N	427.428	4.034	30	1	IIEF	
N#Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)Cc3ccc(F)c(Cl)c3)cc2)cc1	169303587	OYEREKJYGUHXII-UHFFFAOYSA-N	443.887	4.333	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3cccnc3)[C@@]2(C)CO)[C@@H]1C/C=C1\C=COC1=O	169346725	LFLNYPRESGEFRJ-UIGIUKKHSA-N	437.536	4.375	30	1	IIEF	
CC(C)OC1=C(OC(C)C)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O	587346156	HJMFGSFBGRSGRD-YADARESESA-N	426.440	4.273	30	1	IIEF	
O=NCc1coc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1=O	587885210	YPIWVQIGYOVALV-UHFFFAOYSA-N	429.259	4.077	30	1	IIEF	
O=C1CC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc([N+](=O)[O-])ccc1NC3=NCc1ccccc1	36383178	SISMDDCPDNQGFC-NJLIDXMJSA-N	445.523	4.191	30	3	IIEF	
CCCCNC(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1ccc(C#N)cc1	82154719	YGICEEGITQQWQE-UHFFFAOYSA-N	429.524	4.208	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(-n3cccn3)cc2)N1	587760943	RHNSQTMEQWDYBS-LHSJRXKWSA-N	425.305	4.465	30	1	IIEF	
N#CCCC[C@]1(c2cccnc2Cl)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21	962640796	XDLZWLYQHQBGGA-AUUYWEPGSA-N	439.821	4.170	30	1	IIEF	
C[C@@H]1C2=C(CC[C@H]1[C@@H](C)[C@H]1[C@@H](O)C[C@@H](C)CN1C)C1=CC(=O)[C@@H]3C[C@H](O)CC[C@@]3(C)[C@@H]1C2	2356680416	IBEOCWMHXLQQTF-MZHURWEQSA-N	441.656	4.363	30	1	IIEF	
N#CCNC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1	27517584	HWKQJFNULMENHT-UHFFFAOYSA-N	446.514	4.336	30	1	IIEF	
C=CC[C@@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1	36375892	QWKNTBWKWMVZII-SHQCIBLASA-N	448.563	4.293	30	1	IIEF	
COCc1ccccc1C#CC#Cc1cc(C(=O)O)sc1[C@H](O)C#CC#CC(C)(C)C	40972789	LMODWTRKMNZLLG-JOCHJYFZSA-N	430.525	4.082	30	1	IIEF	
Cc1ccc(/C(=N/O)N2CCN(c3ccc(F)cc3)CC2)c(OCc2ccccc2F)n1	72185543	QKKPCKKXAFABFZ-NFFVHWSESA-N	438.478	4.205	30	1	IIEF	
COc1ccc(CCNc2ncc(C(=O)N3CCCCC3)c(-c3ccc(C#N)cc3)n2)cc1	82219452	DWMMYONJGJEMCE-UHFFFAOYSA-N	441.535	4.305	30	1	IIEF	
C=C(C)/C=C\C(=C)S(=O)(=O)N[C@@H](/C(=C/c1ccco1)[N+](=O)[O-])c1ccc(OC)cc1	84757039	FYGDPWWCZSDJES-YMOUPTNXSA-N	430.482	4.213	30	1	IIEF	
C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@@H]2[C@H]1[C@H](OC(=O)[C@@H](C)CC)C(=O)[C@H]2[C@@H](C)O	85940142	YTOWGNDHXAGFBR-GKDZTECNSA-N	448.600	4.257	30	1	IIEF	in-man
O=C1CS/C(=N\N=C2[C@H]3CCC[C@H]2[C@@H](c2cccc(F)c2)N[C@@H]3c2cccc(F)c2)N1	169297805	MXTYHNOCPHYWDK-FMWKFLBASA-N	440.519	4.342	30	1	IIEF	
CCCCC#C[C@H]1C=C[C@@H](Oc2cc(OC)c(OC)c(OC)c2)[C@@H](COC(=O)OCC)O1	169367341	AMVKWTQCXHLFRT-LRXVAGHRSA-N	448.512	4.150	30	1	IIEF	
COc1ccc2nc(-c3ccc(F)cc3)cc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@@H]4C=NO)c2c1	299857950	FWDRGIBJBIBPJA-AXNGDHQNSA-N	435.499	4.253	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(=O)O)cccc1C(F)(F)F	587893193	WRPRQTPDTBXHFE-UHFFFAOYSA-N	430.209	4.421	30	1	IIEF	
CCOC(=O)C(=NNc1ccccc1)[C@@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962700085	FKLLFIXGICEDHL-HOYKHHGWSA-N	441.572	4.436	30	1	IIEF	
C=CCOc1ccc2c(c1)[C@@]1(CC2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963152397	UWDMICJSYVGWBK-JPYJTQIMSA-N	442.537	4.144	30	1	IIEF	
C#CCN[C@H]1CCc2c(OCCCOc3cccc(I)c3)cccc21	1857758830	XIQUHKPKKQJLEI-FQEVSTJZSA-N	447.316	4.349	30	1	IIEF	
COc1ccc(CN2C(=O)c3ccccc3[C@H](/C=N/OCc3ccc(C)cc3)C2=O)cc1	13858366	LCNDJLGADXGUPA-SJUCLPJRSA-N	428.488	4.472	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(OC)c(O)cc2oc3cc(OC)c(CC=C(C)C)c(O)c3c(=O)c12	14727652	OHGAQNFIUCKPAY-MRXNPFEDSA-N	440.492	4.363	30	1	IIEF	endogenous,in-man
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)CC(C)C)[C@@H]1[C@H]2OC(=O)/C(C)=C\C	39065592	FEOSJJVOVOZLPO-MIFJXOKWSA-N	432.557	4.378	30	1	IIEF	
CC(C)C[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1	40766994	ZQCQFIFTSDGLPN-HZPDHXFCSA-N	436.277	4.194	30	1	IIEF	
N#Cc1csc(NC(=O)Cn2c(=O)ccc3cc(C(F)(F)F)ccc32)c1-c1ncco1	72181609	ZLFCYABKBKXJOL-UHFFFAOYSA-N	444.394	4.247	30	1	IIEF	
COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1	104072463	GDRRPZHEHMFBOK-ZNCVUUBVSA-N	427.497	4.107	30	1	IIEF	
O=C1CS/C(=N\N=C2[C@H]3CCC[C@H]2[C@H](c2ccc(F)cc2)N[C@H]3c2ccc(F)cc2)N1	195343415	ZRTBGLIUWKKFMV-QIJZPMMNSA-N	440.519	4.342	30	1	IIEF	
CCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]12	253638528	PIZHCOYTRVTFCP-DAJPICGZSA-N	426.553	4.239	30	1	IIEF	
CC(=O)O[C@H]1C[C@]2(C)[C@@H](CC[C@H]3O[C@@]32C)[C@@]2(C[C@@H](c3ccoc3)O[C@H]2OC(C)=O)[C@@H]1C	254193997	VUPLMTRSSLQGTH-MJADAVSVSA-N	432.513	4.162	30	1	IIEF	
N/C(=N\c1nc(-c2ccc(OCCCn3ccnc3)cc2)cs1)NCc1ccccc1	45193647	MUPHQPYKAPGHIK-UHFFFAOYSA-N	432.553	4.212	30	1	IIEF	
CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@H]1CO	95878521	DMOXRIFYDYXMLV-DFCKQENNSA-N	444.579	4.441	30	1	IIEF	
CC(C)(C)C#Cc1cnc2c(c1)[C@]1(COC(N)=N1)c1cc(-c3cccnc3F)ccc1O2	117777657	HVHWAHSJCSERGA-VWLOTQADSA-N	428.467	4.375	30	1	IIEF	
Cc1ccc(Nc2ncnc3sc(NC(=O)CCCCCC(=O)NO)cc23)cc1C	299831838	ZVGOWTOAXUNEFF-UHFFFAOYSA-N	427.530	4.446	30	1	IIEF	
COc1ccc(C(=O)NC(C)(C)C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878757	SMVXXKQPTZMMEJ-UHFFFAOYSA-N	447.362	4.241	30	1	IIEF	
C=CCOc1ccc(OCC=C)n1-c1ccc(N2CCN(C)CC2)c(Br)c1	587935216	CTXSSOZYULHNMJ-UHFFFAOYSA-N	432.362	4.121	30	1	IIEF	
COc1cc2c(cc1OC)[C@@](C)(C(C(C)=O)=C1SCCCS1)NCC21CCOCC1	963196512	XAPFKEUZCFRAFH-QFIPXVFZSA-N	449.638	4.241	30	1	IIEF	
CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@]1(O)CCC[C@H]1O	2356372898	OLHZCGAUDBNYSQ-XIFQGDJWSA-N	430.626	4.166	30	1	IIEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](O)[C@]2(C)CO2)C[C@@H](O)C[C@@H]1O	43099900	BHERBPSRYGFACH-QJZZCUHDSA-N	428.613	4.470	30	1	IIEF	
C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3ccccc3)c(-c3ccc(C#N)cc3)n2)C1	82158807	ILKSWBRONSABTH-KDURUIRLSA-N	425.536	4.428	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cccc(C#N)c1Cl	473194917	WHKVSKQQJYMEIT-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
O=C(/C=C/c1cn(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2ccccc12)c1ccncc1	1857631087	KNYOIHVCEUZKLN-BJMVGYQFSA-N	433.445	4.078	30	1	IIEF	
C[C@@]12CCC[C@H]3C[C@@]4(O1)[C@H]1CCC[C@@H](Cc5ccc(O)cc5CC#C[C@@H]4[C@](N)(CCO)[C@H]32)C1	2356379288	NYEAHHLFXBAFLV-VXGBWIFISA-N	449.635	4.344	30	1	IIEF	
C=C[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C(=C5NCCc6nc[nH]c65)C(=O)[C@]4(C)[C@H]3CC[C@]12C	2356796367	NEGWTHUBGJVJFA-NQIWBICLSA-N	433.596	4.469	30	1	IIEF	
COc1cc(CNCc2ccc(F)cc2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1	140061572	SNJDQSQDOZTYSI-UHFFFAOYSA-N	440.866	4.083	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cccc(Cl)c1C#N	473200874	HRZATQOFULBTGX-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(C#N)c(NC(=O)C(C)(C)C)c2)N1	587742222	JXSOBRRRPBUTCH-WLRWDXFRSA-N	445.336	4.463	30	1	IIEF	
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5ncccc5C)ccc4[C@H]3[C@@H](O)C[C@@]21C	1772585591	ACOUBLWHMLGKBC-FTIQDDARSA-N	444.575	4.224	30	1	IIEF	
C=CCCCCCCCCCC[C@@]1(O)C=C[C@@H]2N(CCCCCNC(=N)N)CCCN21	2356844322	NTMHUADNBGQPCJ-ILBGXUMGSA-N	433.685	4.319	30	1	IIEF	
O=C1C(Cl)=C(Nc2cccc(Br)c2)C(=O)c2[nH]c(-c3ccccn3)nc21	40848362	RAGPMXLJSAANMR-UHFFFAOYSA-N	429.661	4.176	30	1	IIEF	
N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(Cl)c1	473198612	SOJQETCIROIFPH-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
CCOc1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CCC(=O)N2C	587886003	IFUCUWDIZZQNSZ-UHFFFAOYSA-N	445.346	4.012	30	1	IIEF	
CN(C)c1ccc(N=C2C=C[C@@]3(N[C@H](C(=O)O)Cc4cccc(F)c43)c3ccccc32)cc1	962908324	VFGWLQWKVPCJIT-RPLLCQBOSA-N	441.506	4.425	30	1	IIEF	
Cc1ccccc1-c1cc([C@@](O)(C#Cc2ccc(C#N)cc2)c2cncn2C)ccc1C#N	13488778	DUORQQSLNAGSSQ-NDEPHWFRSA-N	428.495	4.426	30	1	IIEF	
N#CCNC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(-c2ccccc2Cl)cc1	82065450	RJUVZVFHJFXBTN-QHCPKHFHSA-N	431.923	4.378	30	1	IIEF	
N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccc4c(c2)OCO4)[C@H](CO)N3)cc1	95877692	CHHUVIUHUIVLLM-SSEPRJSISA-N	439.515	4.304	30	1	IIEF	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23C[C@@H]4CC(C[C@H](C4)C2)[C@H]31	103021673	AHOHHOLUYZWALT-SUGLTTRPSA-N	439.508	4.102	30	1	IIEF	
CCCCCCCCCCCCCCCCCCO[C@@H]1C(=O)O[C@H]([C@@H](O)CO)C1=O	169728602	ZFYFCSHQQNPMLF-WWNPGLIZSA-N	428.610	4.481	30	1	IIEF	
CCCOC[C@H](N)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587883165	ZGQSGWUOQIVNDJ-OAQYLSRUSA-N	433.379	4.000	30	1	IIEF	
CN1CCc2cnn(C)c2[C@@]1(CCCCCC#N)c1cccc(I)c1	963954392	JEZDKLPCWDBSNP-HXUWFJFHSA-N	448.352	4.230	30	1	IIEF	
CCCCCCCCCCC[C@H]1CCN[C@@H](C(=O)N[C@H](CO)[C@H](O)c2ccccc2)C1	1857586193	VDKOTIHUWDZAJK-KVZCNWPJSA-N	432.649	4.486	30	1	IIEF	
CCCCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)cc1CC1=CN[C@H](N)C=C1	2356837717	LMIZHOQHOSOSMZ-VWLOTQADSA-N	426.557	4.173	30	1	IIEF	
COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1cccc(C)c1	45254873	TUIHPOJHPHHVOK-UHFFFAOYSA-N	434.492	4.273	30	1	IIEF	
C/C1=C/C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C	238742535	LIXVTMWBYCIOIH-QFQREORESA-N	438.564	4.098	30	1	IIEF	
O=C(On1c(-c2cccc(F)c2)nc2ccccc2c1=O)c1cccc(C(F)(F)F)c1	299852149	OCBNBPYHDZIXHR-UHFFFAOYSA-N	428.341	4.490	30	1	IIEF	
CCCCCCOc1ccc(Br)cc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	586980903	BIYMXFXYRCUPBH-UHFFFAOYSA-N	425.290	4.485	30	1	IIEF	
C[C@@](O)(COc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857576041	PKWSPKXIMCWVQC-QGZVFWFLSA-N	432.320	4.364	30	1	IIEF	
C=C(C)CCC[C@@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356306430	MCRKOLHFMSSLCG-IEQKKFLFSA-N	434.661	4.447	30	1	IIEF	
COc1cc(C(=O)O[C@@H]2[C@H](C(C)C)[C@H](O)CC(C)=CCC[C@]3(C)O[C@H]23)cc(OC)c1OC	2356621166	QTRWEUHULNZCDY-IEPCMUHPSA-N	448.556	4.159	30	1	IIEF	
COc1ccc(C(=O)N2CCC3(CCN(C(=O)Nc4cccc(C#N)c4)CC3)CC2)cc1	4238084	WOCAWUCLWZFVBR-UHFFFAOYSA-N	432.524	4.117	30	1	IIEF	
CC1(C)c2cc(C3CCN(C4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21	71331564	LLGFEJJPLZCCQL-UHFFFAOYSA-N	425.532	4.488	30	1	IIEF	
CC(C)COc1nc(Cl)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881618	TUDUDVSGTWFDEL-UHFFFAOYSA-N	426.731	4.182	30	1	IIEF	
C=C1[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)CC(C)=C([C@@H](OCC)C[C@@]2(C)CC[C@H]1O)C3(C)C	2356306077	CCONFRZGBLSCIG-XLIAYRHCSA-N	448.600	4.355	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=CC(=O)[C@@]2(C)[C@@H]1[C@@](O)(C(C)C)C[C@H]2OC(=O)C(C)=CC	2356487340	XIVKBVGJMLTCKH-LQABMAAXSA-N	432.557	4.075	30	1	IIEF	
CC=C(C)C(=O)OCC=C(C)C(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C	2356660011	BFDFKFBPZSVMDC-RHVVZKIGSA-N	432.557	4.076	30	1	IIEF	
CC[C@H](C)[C@H](S)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	29549654	GCAAQVSJZSXZDY-UHVFKWDWSA-N	429.582	4.098	30	1	IIEF	
C=CC[C@]1([C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2)C[C@@H](OC)C=CC1=O	40422109	ACAKNZGFODMHDA-GYJSXLPRSA-N	432.513	4.059	30	1	IIEF	biogenic
O=C(NO)c1ccc2c(c1)C[C@@H](Nc1nccc(-c3ccc(C(F)(F)F)cc3)n1)CC2	113846250	HFIVCMJWKICFLR-SFHVURJKSA-N	428.414	4.251	30	1	IIEF	
COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	169347375	HZSXFUZBKDWLJU-BLKABHOGSA-N	432.524	4.157	30	1	IIEF	
COC(C)(C)/C=C/C[C@]1(C)CC=C(CO)C(=O)[C@H](CC(C)=O)[C@H]1/C=C/OC(=O)C=C(C)C	238780254	NRPDVSQCYBOWBQ-OEOYNPKASA-N	446.584	4.490	30	1	IIEF	
CC(C)OC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12	253637108	DARRTMRRTYBDPU-OZLDKRLDSA-N	438.564	4.404	30	1	IIEF	
Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cc12	587038964	VTGOACZPYFVGMZ-SECBINFHSA-N	432.431	4.201	30	1	IIEF	
O=C(CCCCCN1C(=O)c2cccc3c(NCc4ccccc4)ccc(c23)C1=O)NO	1857587019	PFADLOXEKLDOIQ-UHFFFAOYSA-N	431.492	4.114	30	1	IIEF	
O=C(O)[C@@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1	13862431	LFQCQDFQXKNBRD-GJQPQMNHSA-N	433.489	4.275	30	1	IIEF	
CCCCCNC(=S)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC	96939279	QZLNNHDYXVNXSB-ZRDIBKRKSA-N	438.663	4.116	30	1	IIEF	
COC(=O)c1ccc(CN2C(=O)/C(=C/C(=O)c3cccnc3)c3c(Cl)cccc32)cc1	101412737	KZURVWNQVDRESW-LDADJPATSA-N	432.863	4.335	30	1	IIEF	
CCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]21	118930312	PIZHCOYTRVTFCP-HWDUNEITSA-N	426.553	4.239	30	1	IIEF	
C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4C[C@@]3(C)[C@@H]2O[C@]23O[C@H]2[C@H](C)CN[C@@H]13	255287704	ZRSCOJMWDFFGSB-QVDSNGJESA-N	429.645	4.354	30	1	IIEF	
C=C1CC[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@@H]2[C@@](C)(OC(=O)CCC)CC[C@@H](OC(C)=O)C(=C)[C@H]1O	2356497916	CYUQGWWABWBUCM-FTDMJNHBSA-N	448.600	4.353	30	1	IIEF	
CC(=O)C=Cc1c(CO)cc(O)c2c1O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@]21C	2356538218	WHSVMLKIVYFFBS-HTGNVUDQSA-N	428.569	4.394	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c([C@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587793207	QRRNRNZDIVEPAW-WIUDPPPLSA-N	448.336	4.401	30	1	IIEF	
CCOc1ccc([C@]2(C=O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC	587803784	XYHDDTAKFCKJDO-ZSEKCTLFSA-N	436.321	4.362	30	1	IIEF	
O=C(CCCCCSc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)NO	13679863	NJAKNMWHKZEXEZ-UHFFFAOYSA-N	428.963	4.299	30	1	IIEF	
CCCCCCCCCCOc1ccc(OCC(=O)C[S@](=O)CCC(=O)O)cc1	36144218	MLJPDWNUFAQEES-LJAQVGFWSA-N	426.575	4.377	30	1	IIEF	
C=CCn1c2ccc(C)cc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21	45338693	LGYMQAPQIZMMAT-UHFFFAOYSA-N	430.537	4.299	30	1	IIEF	
Cc1cccc(-c2nc(NCc3ccc(C)o3)ncc2C(=O)N(CCC#N)CCC#N)c1	82145270	LBADADXJANHCRT-UHFFFAOYSA-N	428.496	4.235	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1cccc(-c2cccc(N)n2)c1	95580919	NFRXNEMHHBSSFM-UHFFFAOYSA-N	449.517	4.252	30	1	IIEF	
CN(C)c1ccc(-c2ccc3ncc4[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1	118528015	OEYQTUKHZMDTKA-UHFFFAOYSA-N	449.518	4.191	30	1	IIEF	
N#Cc1cc2c(nc1N)Oc1ccccc1[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587576289	NWSNQFYAPVCMHX-QFQXNSOFSA-N	449.422	4.252	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C1(CCCC1)C(=O)N2	587884368	JSSUQYPCTGRAIG-UHFFFAOYSA-N	427.331	4.468	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)c(C(=O)O)cc2ccccc12	587888753	SCBXNSUCMRWYPZ-UHFFFAOYSA-N	428.271	4.261	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc2cc(Br)cnc12	587888985	PIUGBDMXNXSMPP-UHFFFAOYSA-N	449.135	4.410	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c2nccnc12	587889033	QNTACJDFRYCLBX-UHFFFAOYSA-N	449.135	4.410	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(Br)ccnc2c1	587889506	YIAUWJKWAJKLSH-UHFFFAOYSA-N	449.135	4.410	30	1	IIEF	
CC(C)(C)OC(=O)N1CC(=O)C[C@@]2(C1)c1ccccc1CCN2[C@H](C#N)c1ccccc1	963188429	ARFSFQDZWZGVJA-ZEQKJWHPSA-N	431.536	4.215	30	1	IIEF	
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Oc3ccc(F)cc3)c(C#N)c2)cc1	1772604710	AKYRFIRYZNVTIL-UHFFFAOYSA-N	425.441	4.249	30	1	IIEF	
CCCCC[C@H](CCCO)OC(=O)[C@@]12O[C@@]1(CC=C(C)C)C(=O)c1ccccc1C2=O	2356628528	WVFBPGAVNXBZAH-AYCKEJKLSA-N	428.525	4.194	30	1	IIEF	
O=C1CNC(=S)N1N=C1C[C@@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)C1	45355622	LXTJGEZBFLIMEE-HDICACEKSA-N	433.364	4.232	30	1	IIEF	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)cc2)cc1	73129828	DQTYINWWUYSCPW-HSZRJFAPSA-N	429.472	4.222	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)N1	587758254	COSILLLFGWSZNF-ZGLRSVDFSA-N	438.341	4.098	30	1	IIEF	
C=CC[C@H](C[C@@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)NC(=O)OC(C)(C)C	962660337	GYJPAGAJCQCYKT-RQBNJVACSA-N	439.556	4.234	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1c[nH]c3ccccc13)=CCC[C@@]1(C)O[C@H]21	1857750220	SWCKSLZJWHNNPE-HRPLGFBRSA-N	433.504	4.480	30	1	IIEF	
CC(=O)OC=CC(=COC(C)=O)[C@@H]1C[C@@H]2O[C@@]2(CCC=C(C)CCC=C(C)C)C(=O)O1	2356444605	AVAOMIATUZYAAC-WPFOTENUSA-N	432.513	4.436	30	1	IIEF	
C=C(CCC[C@H](C)OC(C)=O)[C@@H]1[C@H](OC(C)=O)OC=C2[C@H](CC=C(C)C)OC(=O)C[C@@H]21	2356570979	BTCIIVQGCNICAR-QJGOSOOUSA-N	434.529	4.372	30	1	IIEF	
C=C1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@H](C(C)C)[C@@H]2[C@@H]1C[C@@H](OC(=O)C(C)=CC)[C@H]2C(C)=O	2356649452	MUOZMUCRIJJEQD-HOTJJRDZSA-N	432.557	4.027	30	1	IIEF	
COc1ccccc1[C@@H](C)C[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCC#N	82065623	RSBTXHZLONKJTM-CYFREDJKSA-N	441.531	4.294	30	1	IIEF	
N#Cc1cc(-c2ccnc(Nc3cnn(CC(F)F)c3)c2)ccc1OC1CCOCC1	146558073	RZQANRRMBKDLGQ-UHFFFAOYSA-N	425.439	4.383	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cccnc1N1CCN(C(=O)OC(C)(C)C)CC1	587903256	NLAIQAXWUAMBRY-UHFFFAOYSA-N	427.932	4.201	30	1	IIEF	
CCCCC[C@H](CCCO)OC(=O)[C@@]12O[C@]1(CC=C(C)C)C(=O)c1ccccc1C2=O	2356628530	WVFBPGAVNXBZAH-ZYKLXPEUSA-N	428.525	4.194	30	1	IIEF	
NC(N)=NC(=O)Cn1c(-c2ccc(F)cc2)ccc1-c1ccc(OCc2ccccc2)cc1	29039970	LJPGVUJLZIKHEX-UHFFFAOYSA-N	442.494	4.340	30	1	IIEF	
C[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)Nc2ccc(C#N)cc2)C1=O	96273475	OXXQFDADOOQHQE-WXTAPIANSA-N	439.471	4.218	30	1	IIEF	
C=C1C(=O)O[C@@H]2[C@H](O)/C(C)=C\[C@@H](OC(C)(C)C(=C)C)C[C@H](C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	525915037	AMHPTXTUWCEFQO-BPZFJZTHSA-N	446.584	4.439	30	1	IIEF	biogenic
N#Cc1cc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2cc1C(F)(F)F	587118802	QNSJZAQMBXVJNG-UHFFFAOYSA-N	426.280	4.372	30	1	IIEF	
COc1ccc2c(c1OC)[C@H](c1c(CN3CCCC3)c(C#N)c3ccccn13)N(C)[C@@H](C)C2	962616976	APSVMYRMHSHEAZ-HFJWLAOPSA-N	444.579	4.390	30	1	IIEF	
CC1=CC(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2[C@@H](O)C=C(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2	2356425261	JTYNVLZPECDEQA-VNOVCSLHSA-N	436.548	4.375	30	1	IIEF	
CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@@H](O)c2cccc(C#N)c2)C2CCC2)cc1	26653607	FGGZAFQDWZTBPP-HSZRJFAPSA-N	448.567	4.341	30	1	IIEF	
CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1	40568406	QMKBSZUODNVGBF-HUUCEWRRSA-N	438.705	4.463	30	1	IIEF	
O=[N+]([O-])c1ccc(/C(Cn2cncn2)=N\Nc2nc(-c3ccc(Cl)cc3)cs2)cc1	84670911	AGRVXEMDEPYZPI-ULJHMMPZSA-N	439.888	4.480	30	1	IIEF	
O=C(c1ccc(F)cc1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccccc3F)ccc1N[C@H]2CO	95668176	UGTAUZFIGPKEPI-MZBJOSPHSA-N	444.481	4.354	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccccc1Br	473201206	XYFLBJWMOXJAME-UHFFFAOYSA-N	448.273	4.448	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(N3CCOCC3)cc2)N1	587774036	LQFADXXYLRBQEH-IVZQSRNASA-N	444.348	4.116	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2cccnc2n1	587889610	PHFZYTONZDNYRR-UHFFFAOYSA-N	449.135	4.410	30	1	IIEF	
Cc1c(C(=O)/C=C/c2ccc([N+](=O)[O-])s2)[n+](=O)c2cc(Cl)c(Cl)cc2n1O	653725390	PWUXHBJLHMNNEX-DUXPYHPUSA-N	427.245	4.274	30	1	IIEF	
O=c1[nH]c2cc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)cc(C(F)(F)F)c2[nH]1	28225356	VMRGCUFUQIECFJ-UHFFFAOYSA-N	431.433	4.320	30	1	IIEF	
N#Cc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1	40862216	GBEKMUYDTMZKOO-UHFFFAOYSA-N	436.968	4.409	30	1	IIEF	
C=C(C)CN1CC[C@@]23[C@H]4C5=C(OC)C=C[C@H]4C[C@@H]1[C@]2(O)Cc1c(oc2ccccc12)[C@@H]3O5	169358801	RCYICKIQQUNNKK-UAXOEDHJSA-N	431.532	4.492	30	1	IIEF	
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)/C(=N\O)[C@H]3O[C@]321	1772656505	FNKXFMZVLGIXKF-MYCWXSGSSA-N	439.552	4.319	30	1	IIEF	
CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](COC(C)=O)CC[C@@H]2[C@@]1(C)C(=O)C1=C(O)C(=CC)NC1=O	2356342744	FZMNHTGGVSHQIJ-GGUVQVEZSA-N	427.541	4.155	30	1	IIEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CC[C@@H]2C=C[C@@H]3[C@H](O)C=CO[C@H]3[C@H]2C1	2356529146	WCTBBJXLXOREDQ-PHFOCIFGSA-N	437.624	4.249	30	1	IIEF	
CC(C)[C@](C#N)(CCCN1CCN(CCOc2ccccc2C#N)CC1)c1ccccc1	22927267	JPRVZUHYROSQQT-HHHXNRCGSA-N	430.596	4.452	30	1	IIEF	
C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C/C(O)=N/C[C@H]2CCCO2)C1=O	34864874	WEHUZBCBYUGMQM-MAUKXSAKSA-N	425.916	4.048	30	1	IIEF	
O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccccc3F)cc2)SC1=S	66252123	LBWPFWOJOVFZQC-XLRUTSMRSA-N	427.478	4.008	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2c(F)ccc(F)c2F)c2cccc(OC)c12	101675371	JKXYZORDWPTUMV-NVMNQCDNSA-N	433.382	4.303	30	1	IIEF	
CN(C)C(=O)CN(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1	1857614932	VUPWDNNPJBKKGZ-WKILWMFISA-N	432.586	4.091	30	1	IIEF	
C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)NCc3ccccc3)c(-c3ccc(C#N)cc3)n2)C1	82158809	ILKSWBRONSABTH-RTBURBONSA-N	425.536	4.428	30	1	IIEF	
O=C(c1cccc(F)c1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21	95877433	XYRALGMKWZZIFP-DNRSQYFGSA-N	444.481	4.354	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(OC)cc(OC)c12	102820312	QXCUJEVHFJAHRW-JAIQZWGSSA-N	427.428	4.034	30	1	IIEF	
C[N@@+]1(CC(=O)c2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	253684425	LETHFKJQPLZEST-OOWIMERYSA-O	440.567	4.057	30	1	IIEF	
CCOC(=O)c1cnn(-c2ccc(-c3nc4c(C#N)cccc4[nH]3)cc2)c1C(F)(F)F	587114828	JKAHZDKAFDWJOQ-UHFFFAOYSA-N	425.370	4.483	30	1	IIEF	
N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3cccc(Cl)c3)nc21	4238485	BBWAZDKBYOFPHO-UHFFFAOYSA-N	439.809	4.491	30	1	IIEF	
N#Cc1cnc2ccc(NCCN3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1	28604120	SMVPOWYTXTZCMY-UHFFFAOYSA-N	425.895	4.387	30	1	IIEF	
COc1cc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br	29321278	NKFRYLBKSHPAPG-VOTSOKGWSA-N	437.286	4.388	30	1	IIEF	
CCCCCCCCC(=O)N1CCN([C@@H](CC)c2nc3ccccc3c(=O)n2C)CC1	49709214	ANTQUTYLUVJNQE-QFIPXVFZSA-N	426.605	4.279	30	1	IIEF	
Cc1ccc(-c2nnc3n2CC[C@H](c2ccc(C#N)cc2)C3)cc1NC(=O)N1CCCC1	98185892	BEVAGBBLCGJZCD-FQEVSTJZSA-N	426.524	4.483	30	1	IIEF	
CC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc12	587887783	AHRFNGFJPFSNEY-UHFFFAOYSA-N	426.303	4.210	30	1	IIEF	
C[C@@](O)(COc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857585071	XBMOTRBJDQVPII-QGZVFWFLSA-N	432.320	4.364	30	1	IIEF	
CC=C[C@H](OC(C)=O)[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@@]21C	2356375922	IZVFLWXSSIJELF-ZSCDQZCKSA-N	442.596	4.284	30	1	IIEF	
C=C(CCCc1ccccc1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@@H]2C1	2356775638	OYAMKNVRTYIEMY-PXWZRECTSA-N	427.633	4.008	30	1	IIEF	
C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C[C@H]1OC(=O)/C(C)=C\C	35849511	RYCPLJPOJZTHII-QMZRUYQQSA-N	432.557	4.434	30	1	IIEF	
N#Cc1ccc(Cn2cncc2CN[C@@H]2C(=O)N(c3ccccc3)CCc3ccccc32)cc1	36330371	VLPFBBPLGMITHP-MHZLTWQESA-N	447.542	4.223	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cccc(O)c1	82167566	PTSWUAIZRZZLOD-QUBKAYKWSA-N	439.508	4.331	30	1	IIEF	
COc1cc(Br)c(CC(=O)N2C=CC(=O)C[C@@H]2c2ccccc2)cc1OC	115224227	FQOROXQYOIEESQ-GOSISDBHSA-N	430.298	4.065	30	1	IIEF	
C=C[C@@]1(C)CC[C@H](/C=C\C=C\C(C)(C)O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O)C[C@@H]1C(=C)C	238781282	LYLYVDNCRXWQPN-DHTXUQNNSA-N	448.600	4.089	30	1	IIEF	
Cc1oncc1C(=O)Nc1ccc(Cc2nc3cc(C#N)cc(Br)c3[nH]2)cc1	587244933	PNXIKXKISYSMAO-UHFFFAOYSA-N	436.269	4.337	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)c(NC(=O)[C@H](C#N)C(C)=O)c1	587900150	ITOIEIWPGCJESU-MRXNPFEDSA-N	445.700	4.178	30	1	IIEF	
CN(C)C(=O)c1ccc2c(c1)[C@@](CCc1ccc(F)cc1)(c1ccc(C#N)cc1)NCC2	962926082	STJAAYPJZUBRIE-HHHXNRCGSA-N	427.523	4.421	30	1	IIEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC[S@](C)=O)C1=O	2356794299	HVIOICLJNGAQED-OLJJCSIKSA-N	447.641	4.381	30	1	IIEF	
COc1ccncc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C	13679716	TVLWNDHVNHEARD-UONOGXRCSA-N	433.434	4.112	30	1	IIEF	
CC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(C#N)cc3)ccc2n1CC1CCOCC1	29048288	MJCZEFJBJWLZRW-UHFFFAOYSA-N	437.565	4.465	30	1	IIEF	
COc1ccc(CNc2nnc(N[C@H]3CC[C@H](O)CC3)c3ccc(C#N)cc23)cc1Cl	261121461	JOWCQLYFAGMJKY-QAQDUYKDSA-N	437.931	4.491	30	1	IIEF	
N#CC[C@]1(c2cncc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587540005	GREVDZLYSLLUGM-WIYYLYMNSA-N	437.249	4.320	30	1	IIEF	
COc1ccc(NN=C(C(C)=O)[C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587745369	FPKRSAGTIGBDRU-GTJPDFRWSA-N	448.336	4.403	30	1	IIEF	
CCOC(=O)c1nn(-c2c(Cl)cc(Br)cc2Cl)c(OCC)c1C#N	587875199	BGVKVBREFPEOIH-UHFFFAOYSA-N	433.089	4.389	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C2(C(=O)O)CC2)cc1Cl	587878914	YODRVJZYPXBTFW-UHFFFAOYSA-N	436.722	4.473	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(Cl)nc1O	587881164	IAYAWASQYISHFX-UHFFFAOYSA-N	448.531	4.220	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NCc2ccccn2)nc1	587887555	RROIRYZAJKIXDS-UHFFFAOYSA-N	425.319	4.106	30	1	IIEF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@]1(CCC#N)c1ccccc1F	963148284	PPYUYUMRZOXLEB-IERDGZPVSA-N	431.489	4.076	30	1	IIEF	
Cn1cncc1[C@H](OCc1ccc(C#N)c(-c2cccc(C#N)c2)n1)c1ccc(C#N)cc1	13489603	UXEWFDNBGAQHTL-AREMUKBSSA-N	430.471	4.403	30	1	IIEF	
C=C1CCN([C@H](CC(C)C)C(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccccc21	13829959	GJGHGWKBRWHDQR-OAQYLSRUSA-N	428.554	4.156	30	1	IIEF	
COc1ccc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)n2CC(=O)N=C(N)N)cc1	29040004	RSPOXCNTFDTLQG-UHFFFAOYSA-N	440.503	4.423	30	1	IIEF	
CC[C@@H](C#Cc1ccccc1)N1[C@H]2CC[C@@H]1C[C@H](n1c(=O)c(C(=O)O)nc3ccccc31)C2	114764950	BFNKTHMDOOWTGN-FNAHDJPLSA-N	441.531	4.093	30	1	IIEF	
Cc1cc(OCc2c(C#N)nc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCO	621478255	KOHIGTSRVPNPPB-UHFFFAOYSA-N	444.560	4.405	30	1	IIEF	
C=CCN(Cc1ccc2c(c1)C=CC(C)(C)O2)S(=O)(=O)c1ccc(OC)c(OC)c1	73166634	DFPOPIIEFVYWKA-UHFFFAOYSA-N	429.538	4.265	30	1	IIEF	
CC1(C)C(=O)C[C@@H]2O[C@@H]3C[C@H]1[C@@]2(C)[C@@H]1CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]42[C@@]13C	238771569	GXKXFHQJDFIVQC-BMBVWKOMSA-N	440.536	4.230	30	1	IIEF	
COc1ccc(/C=C\C(=O)O)c(OCc2cn(-c3ccccc3C#N)nn2)c1CC=C(C)C	299835432	VVQYXHOJSRNNMY-RAXLEYEMSA-N	444.491	4.333	30	1	IIEF	
CCNS[CH]/N=C1\C=CC(=C2c3ccc(O)cc3Oc3cc(O)ccc32)C(C(=O)O)=C1	410428666	OGPGXHCVHUKIGS-UHFFFAOYSA-N	435.481	4.404	30	1	IIEF	in-vivo
CCOc1ccc(/C=C/C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880118	RFKDSFWONLROBS-UXBLZVDNSA-N	432.303	4.200	30	1	IIEF	
N#Cc1cc(F)c([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1[N+](=O)[O-]	962963173	XQUYGVCAFZEMLA-LJQANCHMSA-N	435.377	4.365	30	1	IIEF	
CN1C(=O)C[C@H]2CN[C@@](CB3OC(C)(C)C(C)(C)O3)(c3ccc(F)cc3)c3cccc1c32	963021510	GGJXOKHIBUMPHB-LMKMVOKYSA-N	436.336	4.215	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@H]1C(C)C	2356454181	BNAFRNFURNCJFK-BPJDRALQSA-N	436.589	4.353	30	1	IIEF	
CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(CO)=CC[C@@H]2[C@@H]1C=CC=CC=CC(=O)O	2356652870	STEBRTSBVYQRLU-PFKJVCAQSA-N	428.569	4.195	30	1	IIEF	
OCC/N=C(\O)c1cccc(-c2ccc3nnc(-c4cccc(OC(F)(F)F)c4)n3c2)c1	82082594	ZBRNNJOTZKGTOU-UHFFFAOYSA-N	442.397	4.259	30	1	IIEF	
CC[C@@H](C)NC(=O)c1cnc(NCCc2ccccc2OC)nc1-c1ccc(C#N)cc1	82158869	HEWNNKQRUDOCJX-QGZVFWFLSA-N	429.524	4.207	30	1	IIEF	
CCCCCCCCCCCCCCCCCCO[C@H]1C(=O)O[C@H]([C@H](O)CO)C1=O	137865325	ZFYFCSHQQNPMLF-YMPZKCBVSA-N	428.610	4.481	30	1	IIEF	
CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@@H]3CCc4cc(C#N)cnc43)ccc2F)C1(F)F	169702888	JAWQNPDVHXPUOL-XMSQKQJNSA-N	443.473	4.208	30	1	IIEF	
N#Cc1cn(Cc2ccc(Cl)cc2)c2c1[C@@]1(CC(=O)N2)C(=O)Nc2ccc(Cl)cc21	1911581064	DQTMCAGTUYEJLW-QFIPXVFZSA-N	437.286	4.295	30	1	IIEF	
N/C(=N\Cc1ccco1)c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)O)CC3)cc1	13910586	JGWWDWJMZWLSKE-INIZCTEOSA-N	431.492	4.017	30	1	IIEF	
CCCCCCCCCCOc1ccc(OCC(=O)CS(=O)(=O)CCC(=O)O)cc1	36144236	YBEJWUKJAGALCM-UHFFFAOYSA-N	442.574	4.044	30	1	IIEF	
CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	40420937	HUKMOJLAHVSCJE-OASIGRBWSA-N	440.536	4.422	30	1	IIEF	
C=CCN(CC=C)c1nc(NCc2ccccc2OC)nc(Oc2ccc(OC)cc2)n1	82066255	OCYKWIRALYUDJX-UHFFFAOYSA-N	433.512	4.472	30	1	IIEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCC(c4ccccc4)CC3)n2)cc1	113410695	OESSBYONDLREGH-OAQYLSRUSA-N	438.575	4.328	30	1	IIEF	
N#CCOc1ccccc1-c1ncc(F)c2cc(S(=O)(=O)Nc3nccs3)ccc12	215516754	DWRHYMPADNTUIM-UHFFFAOYSA-N	440.481	4.201	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)cccc1C(=O)O	587880078	PLZYIDYGJXHFDV-UHFFFAOYSA-N	441.108	4.165	30	1	IIEF	
CC(C)(C)OC(=O)Nc1cccnc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587889201	HKVAKBOAIBFPQB-UHFFFAOYSA-N	434.323	4.446	30	1	IIEF	
COC(=O)c1ccc(I)c(C#Cc2cc(Cl)ccc2OC)c1	587917561	MNLWPIVGLIQOOB-UHFFFAOYSA-N	426.637	4.140	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1F)c(I)nn2C	587917769	SQXYDLDNAFTWMA-UHFFFAOYSA-N	440.643	4.379	30	1	IIEF	
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	40753487	PMISPNORJONCHB-OZHZTJCZSA-N	438.520	4.198	30	1	IIEF	
CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2C#N)CC1	96272931	JTSOHDVEOQCKQO-UHFFFAOYSA-N	443.942	4.230	30	1	IIEF	
CC(C)(C)OC(=O)N(Cc1nc2cc(C#N)cc(Br)c2[nH]1)C[C@@H]1CCCO1	587195702	HWLXRMQSGNFNHF-ZDUSSCGKSA-N	435.322	4.113	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C(=O)NC1CCCC1	587879929	LBOIJKVFKGYWEX-UHFFFAOYSA-N	429.347	4.376	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(Cc2cnc(Cl)s2)c1	587898642	JZZIBTKBONBQAD-UHFFFAOYSA-N	439.755	4.059	30	1	IIEF	
O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21	26158894	BNOQSONTVTUXRH-UHFFFAOYSA-N	429.661	4.176	30	1	IIEF	
CCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1	45193572	QMXZGDIYTPZBIB-UHFFFAOYSA-N	425.470	4.303	30	1	IIEF	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1	95873451	YJKAKPLVZKKVOE-JIMJEQGWSA-N	431.580	4.151	30	1	IIEF	
CN1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(C#N)c4)c3c2)CC1	169328735	XKPVANIUEZWDCZ-UHFFFAOYSA-N	425.458	4.489	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c([C@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587589441	ORRBBYFICDHXAS-CJFMBICVSA-N	446.459	4.285	30	1	IIEF	
Cc1c(CCC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12	1857564723	RLQBXYWHHIUGGM-UHFFFAOYSA-N	445.427	4.054	30	1	IIEF	
CCCCCCC[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)N(C(=O)OC(C)(C)C)[C@H]1O	1857617057	QYTVAVMVEQCJLV-QUCCMNQESA-N	440.606	4.447	30	1	IIEF	
CC(C)CC=C[C@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21CO	2356455652	CGOSTLVIKROWHP-LLJCHHDQSA-N	430.629	4.431	30	1	IIEF	
CCCCC#C[C@@H]1C=C[C@H](Oc2cc(OC)c(OC)c(OC)c2)[C@@H](COC(=O)OCC)O1	13782957	AMVKWTQCXHLFRT-ZWCUEREDSA-N	448.512	4.150	30	1	IIEF	
CCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1	40764415	SFRJZUUWOHSDKB-HUUCEWRRSA-N	438.705	4.463	30	1	IIEF	
CCCCNC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccccc2)sc2c1CCCCC2	45287509	WXDZDJSQAFXSIS-UHFFFAOYSA-N	449.598	4.262	30	1	IIEF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2c[nH]c3c(C#N)cccc23)C(F)(F)F)c(C)c1	88265809	NHIKVVXPLBWTNX-SFHVURJKSA-N	435.471	4.417	30	1	IIEF	
CC(=O)CCC(=O)OCC[C@@]12C[C@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]32C(=O)O	169329963	SCBRQYALIKAGRM-PPVXKQRXSA-N	444.568	4.214	30	1	IIEF	
COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(I)c1	587917230	FHHSKMZITGUNNB-UHFFFAOYSA-N	426.637	4.140	30	1	IIEF	
CCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(Br)ccc1O	653864001	AXNOQYCGRCBJTD-SFHVURJKSA-N	430.298	4.477	30	1	IIEF	
COc1ncc(-c2cc(OCCCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1F	1857539155	AIXJRQWFLUPULB-UHFFFAOYSA-N	442.491	4.373	30	1	IIEF	
CC(C)=CC(=O)O[C@@H]1C=C[C@](C)(CC=CC(C)(C)O)CC=C(C(=O)O)CC[C@H]2O[C@]12C	2356351422	XDIQXYAYOHAXSB-GQUJEBGOSA-N	432.557	4.497	30	1	IIEF	
CCCCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(C[C@@H](C)O)OC=C3[C@@H]12	2356621046	NOYCARDZFHRQBB-BCZIVGSGSA-N	430.541	4.322	30	1	IIEF	
CCCCCCCCCCOc1ccc(OCC(=O)C[S@@](=O)CCC(=O)O)cc1	36144216	MLJPDWNUFAQEES-GDLZYMKVSA-N	426.575	4.377	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(Cl)cccc2c1=O	101536019	YTYFVHPGYOULCX-GRSHGNNSSA-N	429.831	4.030	30	1	IIEF	
O=C1CS/C(=N\N=C2[C@H]3CCC[C@H]2[C@H](c2ccc(F)cc2)N[C@@H]3c2ccc(F)cc2)N1	195343425	ZRTBGLIUWKKFMV-JYAXBFRTSA-N	440.519	4.342	30	1	IIEF	
C[N@+]1(CC(=O)c2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	253684413	LETHFKJQPLZEST-FKAPRUDGSA-O	440.567	4.057	30	1	IIEF	
CCOC(=O)c1c(N)sc(/N=C/c2ccc(Br)cc2)c1C(=O)OCC	299833580	QLNVQIYEFCXSEP-AWQFTUOYSA-N	425.304	4.197	30	1	IIEF	
COc1cc2ncnc(Nc3cc(Cl)ccc3Cl)c2cc1OCCCC(=O)NO	473154922	MTRBHEQVJAOTRA-UHFFFAOYSA-N	437.283	4.353	30	1	IIEF	
Cn1c(C(=O)O)ccc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587883626	PRZWDVJJZUNKLV-UHFFFAOYSA-N	441.314	4.408	30	1	IIEF	
CC(C)[C@H](Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O	587886775	YGJVVXZPUVUOGC-NRFANRHFSA-N	434.319	4.192	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)nc1Br	587890223	WHRLSXJFQUAJEY-UHFFFAOYSA-N	426.141	4.478	30	1	IIEF	
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](Nc2ccccc2)c2ccccc2)CC1	13833331	HBGPXVSHANSTKF-IZZNHLLZSA-N	439.563	4.342	30	1	IIEF	
C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1	40976891	LIBAPVLYQUYISK-YRNVUSSQSA-N	446.297	4.456	30	1	IIEF	
O=C1C2=C(C(=O)c3ccccc31)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)N1CCC[C@@H]21	73295722	KOBVAOKRAXQZDQ-IADCTJSHSA-N	446.506	4.283	30	1	IIEF	
CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccccc5CC#N)cc34)cn2)CC1	96274080	PXVURKNFXLGXEF-UHFFFAOYSA-N	440.507	4.190	30	1	IIEF	
C=C[C@](C)(O)/C=C/C=C(\C)C[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(=O)/C(C)=C/C)C(C)(C)O	238772100	VHVXFUYCIKRRIM-FSENRVPHSA-N	434.573	4.343	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(/C=C2/SC(=S)N(C)C2=O)c(O)c(OC)c1	587920458	HZRBYQRHZRIRIT-WOJGMQOQSA-N	445.949	4.294	30	1	IIEF	
N#Cc1ccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)cc1	1772639793	CCBHNNBGAXYMMJ-UHFFFAOYSA-N	444.579	4.471	30	1	IIEF	
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(COC(C)=O)c(C=O)c1O2	1857764095	PNBXBCWKUQPMIY-PEARBKPGSA-N	428.525	4.095	30	1	IIEF	
CO[C@@]1(CC=C(C)C)C(=O)[C@@](O)(C(=O)C=Cc2ccccc2)C(=O)C(CC=C(C)C)=C1O	2356532487	YUMQTFFNTQBOGJ-CLJLJLNGSA-N	438.520	4.062	30	1	IIEF	
CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@H]3CC(=O)O)[C@]12C	2356541707	XJVLUCNCIAUVIT-YNMGRKSVSA-N	442.552	4.132	30	1	IIEF	
C=C(C)[C@@H](O)CCC(C)=CCc1c(OC)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12	2356710707	PNSUKASXPDTEFK-INIZCTEOSA-N	426.465	4.278	30	1	IIEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1	20028998	JSSBTHDDNWSSGB-YQIAXAKASA-N	449.594	4.498	30	1	IIEF	
CO/N=C(/C(=O)OC)c1ccccc1COc1c(C)c(-c2ccc(Cl)cc2)nn1C	103173215	WHGXNQFPSLPVHA-LKUDQCMESA-N	427.888	4.151	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(O)nc1Cl	587881278	JNAAKDWHNRQKNJ-UHFFFAOYSA-N	448.531	4.220	30	1	IIEF	
CCOC(=O)c1cnc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1	587889216	WVZUQWQLMPJKJO-UHFFFAOYSA-N	441.314	4.429	30	1	IIEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)/C=C/c4ccccc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12	1772630135	GEWNKOJBAOWRAB-SJVFFORQSA-N	436.504	4.161	30	1	IIEF	
N#Cc1c(N)nc(SCc2csc(=N)[nH]2)c(C#N)c1-c1ccc(OCC2CC2)cc1	1857755857	TULZVCNAWDVHRG-UHFFFAOYSA-N	434.550	4.024	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C=CSC)[C@@H]1[C@@H]2C(=O)C=C(C)C	2356347051	AERKAIVEEHWRCG-YGXJWVEKSA-N	432.582	4.482	30	1	IIEF	
CCC=CCC=CC[C@]1(O)C=C(Cl)C(=O)[C@@H]1[C@H](C=CCCCC(=O)OC)OC(C)=O	2356391282	NIDLGDABFKVBNX-RRPUWOKSSA-N	438.948	4.173	30	1	IIEF	
CC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@@H]1CC(=O)[C@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@H]12	2356768790	WLKZRTPUMRBWMX-BIYXTYBOSA-N	438.520	4.198	30	1	IIEF	
CCCCCCCCSc1nnc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)s1	43552836	ONMZHYZOOIIEAW-UHFFFAOYSA-N	439.010	4.435	30	1	IIEF	
CCOC(=O)[C@]1([C@H](C#N)c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587731140	HKSSMDJWJBXRQW-NZCGUCNHSA-N	431.305	4.188	30	1	IIEF	
COC1=C(OC)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O	587813115	TUIIUAJPVZFJDC-WIUDPPPLSA-N	432.289	4.067	30	1	IIEF	
CCCC(=O)c1c(O)cc(O)c2c1O[C@]1(C(C)C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@@H]21	2356347232	LOBAYPYZIMPKOJ-IQGLISFBSA-N	442.508	4.397	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@H]2C[C@H](c3ccoc3)OC(=O)[C@]23O[C@@H]3CCC(C)(C)[C@@H]1O	2356425919	NEPDHJLHSDTJJL-WWZIFFAQSA-N	446.540	4.107	30	1	IIEF	
COc1cc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)ccc1OCC(=O)O	4019040	ZBCZRIKVOMZBJM-LVVZJAEZSA-N	432.885	4.046	30	1	IIEF	
O=C1C[C@H](SCCO)/C(=C\C#Cc2ccccc2)[C@H]1[C@H](SCCO)c1ccccc1	40519691	SWNANCWGLJBPGA-TXFKSGAWSA-N	438.614	4.114	30	1	IIEF	
CN(c1ccc(C#N)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(Cl)cc2)c1	169311689	QRQPFHWPGJZXBM-UHFFFAOYSA-N	425.897	4.289	30	1	IIEF	
COC(=O)CCCC(=O)n1c2ccccc2c2nnc(SCc3ccccc3C#N)nc21	205098048	SUDJHIINMKXUJU-UHFFFAOYSA-N	445.504	4.127	30	1	IIEF	
O=Cc1c(F)cc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892576	UHGBHEXXOWTANJ-UHFFFAOYSA-N	443.099	4.418	30	1	IIEF	
Nc1nc(Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cs1	587897611	MCYUIHQHQHDNMS-UHFFFAOYSA-N	430.360	4.333	30	1	IIEF	
Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc1F	1857546528	KXZQHYKIZVZGSO-ZXCHFASESA-N	443.478	4.232	30	1	IIEF	
COc1ccccc1-n1ccnc1/C=C/C(=O)/C=C/c1nccn1-c1ccccc1OC	1857766839	WDJFRMQGYOHHED-PHEQNACWSA-N	426.476	4.371	30	1	IIEF	
CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)CCC[C@@H]1O	2356372897	OLHZCGAUDBNYSQ-UOAPUEHGSA-N	430.626	4.166	30	1	IIEF	
C=C(C=CC)[C@H](O)C1=CC(=O)C2=C(O[C@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@@H](C)[C@@]4(C)C2)C1=O	2356518233	KCQFTYLKISEUKX-GHWUBDBLSA-N	440.580	4.204	30	1	IIEF	
C=C(CCC[C@H](C)OC(C)=O)[C@@H]1[C@H](OC(C)=O)OC=C2[C@H](CC=C(C)C)OC(=O)C[C@H]21	2356570978	BTCIIVQGCNICAR-IMWJAPCWSA-N	434.529	4.372	30	1	IIEF	
C=C(C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]3CC[C@@]21C)C(C)C	2356602634	HKVZMOJMCNBQFH-BZANTMDLSA-N	444.656	4.484	30	1	IIEF	
C=CC[C@@]1([C@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)C=C(OC)C(OC)=CC1=O	14658214	SVCDSCSVRZHKRQ-PQRODAJWSA-N	430.497	4.150	30	1	IIEF	
CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@H](O)c2cccc(C#N)c2)C2CCC2)cc1	26653612	FGGZAFQDWZTBPP-QHCPKHFHSA-N	448.567	4.341	30	1	IIEF	
CCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1	34354852	LPYXRTXXLKVWKJ-UHFFFAOYSA-N	447.582	4.498	30	1	IIEF	
CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CC[C@H]2OC2(C)C)[C@H]1/C=C/OC(=O)C=C(C)C	95911366	LGHYIEHTLNHNER-LMBGYOBZSA-N	432.557	4.076	30	1	IIEF	biogenic,in-vitro
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCC[C@H](c4ccccc4)C3)n2)cc1	113412283	KZPQKNWHHYWPDF-LVXARBLLSA-N	438.575	4.328	30	1	IIEF	
CC(C)Oc1cc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)C4(C#N)CC4)cc3)C2)ccn1	169709444	DBWGBMTVRDHETP-PGRDOPGGSA-N	434.540	4.007	30	1	IIEF	
COc1ccc(/C=C\C(=O)O)c(OCc2cn(-c3cccc(C#N)c3)nn2)c1CC=C(C)C	299831597	JSCABSDQCWBIRQ-XFXZXTDPSA-N	444.491	4.333	30	1	IIEF	
N#CCC(=O)N1C[C@@H](C(=O)Nc2ccc(OC(F)(F)F)cc2)C[C@H](c2ccccc2)C1	621478143	CUHHWGNRIKEOCD-IRXDYDNUSA-N	431.414	4.070	30	1	IIEF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@H](c1cc(C#N)cs1)N2C(=O)OC(C)(C)C	962704907	IAEXWOMXDUFLAA-WMZHIEFXSA-N	442.512	4.499	30	1	IIEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1	587879924	KWHDDOQUMHCZPF-UHFFFAOYSA-N	427.125	4.475	30	1	IIEF	
O=Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br	587880072	PHBOGXUBCIZSGU-UHFFFAOYSA-N	425.109	4.279	30	1	IIEF	
C=C(C(=O)NCc1cn(Cc2ccccc2C)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	103248181	DVEUGMSLOMLRDZ-WGGBDISSSA-N	432.568	4.149	30	1	IIEF	
N#Cc1cc(Cl)c2[nH]c(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)nc2c1	586950286	CYWLIAHEAUHKGB-UHFFFAOYSA-N	429.933	4.020	30	1	IIEF	
COc1ccc(C(=O)C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892261	DDPONMKEHQNXCG-UHFFFAOYSA-N	444.236	4.457	30	1	IIEF	
CC(=O)OC=CC(=COC(C)=O)[C@@H]1C[C@@H]2O[C@]2(CCC=C(C)CCC=C(C)C)C(=O)O1	2356444603	AVAOMIATUZYAAC-FIXSFTCYSA-N	432.513	4.436	30	1	IIEF	
CC(=NO)[C@@]1(N2C=CC=CC2)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356866222	WOCJFLBMQBYVID-XRAHEMMWSA-N	426.601	4.255	30	1	IIEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2ccccc2O)cc1	73223090	DVYBMLVVJMACNA-NTCAYCPXSA-N	436.489	4.312	30	1	IIEF	
CC[C@@H](C)Nc1ncc(C(=O)NCCc2ccccc2OC)c(-c2ccc(C#N)cc2)n1	82158899	HAPGKQQQEHUDDH-QGZVFWFLSA-N	429.524	4.207	30	1	IIEF	
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)/C(O)=C(/O)C(=O)O	100036745	XWTWKBKNEMLBKW-KCWNHAIFSA-N	432.554	4.145	30	1	IIEF	in-vivo
COc1cc(CN2C[C@H]3N[C@@H](C2)[C@H]3c2ccc(-c3ccc(C#N)cc3)cc2)cc(OC)c1	100108019	YFMKCBSNBMZWEO-UQWUFBTJSA-N	425.532	4.182	30	1	IIEF	
COc1cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)cc(C#N)c1F	169708743	XTQZDTBINKMEKZ-GMLZKYASSA-N	446.526	4.489	30	1	IIEF	
C[C@H](NC(=O)C1(C#N)CC1)c1ccc(O[C@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1	169709521	QLFJTAKTWXIKCU-MBSDFSHPSA-N	446.551	4.009	30	1	IIEF	
CC[N@+]1(C)CC[C@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)/C=C/c2ccc(OC)cc2)C1	254156471	PVVGJOSRTAWRER-JGJOQUKBSA-N	436.572	4.217	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCCC=O)(CNC(=O)OC(C)(C)C)N1	587753243	GULVHQQCYNNFPF-XCLFUZPHSA-N	443.357	4.212	30	1	IIEF	
COc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O	587878318	XQJSDKJAUSHHOA-UHFFFAOYSA-N	426.683	4.064	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(OC)c(OC)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12	2356624785	OZCGDTOZTBOVKQ-MRXNPFEDSA-N	440.492	4.363	30	1	IIEF	
COC(=O)[C@]1(Cc2ccccc2)NC=C(C(=O)c2ccccc2)[C@@H]1c1cccc(OC)c1	199721260	VXGVDWIIBUZNLK-RPLLCQBOSA-N	427.500	4.303	30	3	IIEF	
OC[C@@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12	95876948	CHIYZMKJZBAWLO-VXNXHJTFSA-N	434.546	4.405	30	1	IIEF	
CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1CO	1772610357	RTKSIJXCPYPYCH-OAQYLSRUSA-N	441.409	4.299	30	1	IIEF	
O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccc(F)c(F)c3)n2)C1	1772614077	BYEVCAAOJJRMDC-UHFFFAOYSA-N	429.267	4.180	30	1	IIEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	40656184	ZZPJZIYVIWPYFT-UODVBWDXSA-N	432.651	4.473	30	1	IIEF	
COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)ccc1O	40872579	YOCPOXVHSYJRHA-VZUCSPMQSA-N	427.453	4.237	30	1	IIEF	
COc1ccc2c(c1OC)[C@@]1(C(NC(C)C)=C(Cl)C(=O)c3ccccc31)N(C)[C@@H](C)C2	962627960	NSJIOQYEAXBCIN-MQNRADLISA-N	440.971	4.469	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@]2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12	962648414	XTFUPYORTYFUAU-MYIHVTGJSA-N	444.579	4.019	30	1	IIEF	
N#CCN1CCC(n2c(=O)cnc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)CC1	1772646316	XNCBZHNIYVATFV-UHFFFAOYSA-N	446.514	4.320	30	1	IIEF	
Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)cc1	1857608794	JPBDNMGUQWEMSD-DJZNWEJSSA-N	425.488	4.093	30	1	IIEF	
CC1(C)O[C@@]23[C@@H]4CC[C@H]5[C@@H](CCC[C@H]52)Cc2ccc(O)cc2CC#C[C@@H]3[C@@](N)(CCO)[C@H]1C4	2356353349	MPGAEWDHGTYKQH-YVQBLTJOSA-N	449.635	4.200	30	1	IIEF	
O=C(CN1[CH]C=CC(C(=O)c2ccccc2)=C1)c1ccc(I)cc1	2356854804	TZTZOXYWVJNJQS-UHFFFAOYSA-N	428.249	4.274	30	1	IIEF	
CCCCCNC(=O)[C@@H](c1ccc(C#N)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21	95567950	HCPORYVOXJDVSH-XMMPIXPASA-N	440.503	4.424	30	3	IIEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1	19634004	OSEINERHBUGWFS-MNNJUCCNSA-N	441.524	4.028	30	1	IIEF	
O=C1/C(=N\O)c2c(CCc3ccccc3)cccc2N1Cc1cc(F)cc2c1OCOC2	43122025	CMWAKSUWKVSKDG-VYIQYICTSA-N	432.451	4.203	30	1	IIEF	
CC1(C)CC(=O)C2=C(C1)N=C1NNC=C1[C@@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1	204758347	NNZRYGISYKGSCW-NRFANRHFSA-N	425.492	4.486	30	1	IIEF	
C#CCOc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccc(OC)cc4)ccc3[nH]2)cc1	587563185	OOKHMXMCRXXSNK-UHFFFAOYSA-N	433.489	4.051	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn2cc(-c3ccccc3)cnc12	587888987	PMCGSWZQRVKTFB-UHFFFAOYSA-N	435.314	4.414	30	1	IIEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC([C@H](C)[C@@H](C)O)=C(C(=O)OC)[C@@H]3C2=CO1	2356603089	XINDMVOXUMLKKE-ZDRRARHRSA-N	448.943	4.311	30	1	IIEF	
CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(CO)=CC[C@H]2[C@H]1C=CC=CC=CC(=O)O	2356652872	STEBRTSBVYQRLU-ROHYCMKWSA-N	428.569	4.195	30	1	IIEF	
CC1(C)C(=O)C[C@H]2O[C@H]3C[C@H]1[C@@]2(C)[C@@H]1CC[C@]2(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]42[C@]31C	2356824691	GXKXFHQJDFIVQC-UOZWNGOFSA-N	440.536	4.230	30	1	IIEF	
CNC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2cccc(C(F)(F)F)c2)S1	6878871	OIZSPLKDVNIKAK-NMLDKSGZSA-N	439.434	4.112	30	1	IIEF	
O=S(=O)(/N=C(\O)Nc1ccccc1)c1ccc(OCCCCN2CCCCC2)cc1	84634515	MFQVTNXJRDLTSU-UHFFFAOYSA-N	431.558	4.046	30	1	IIEF	
NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)Nc1cccc2ccccc12	95539354	MOENHRSRNGVQFI-VWLOTQADSA-N	439.563	4.144	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)([C@@H]2CCN2C(=O)OC(C)(C)C)N1	587762993	WHKHIIYUSBMHOA-RAJNIJHNSA-N	438.341	4.241	30	1	IIEF	
COC(=O)c1cc(I)c(C#Cc2cc(Cl)ccc2OC)cc1F	587918050	ZIDGZNKVEROPJA-UHFFFAOYSA-N	444.627	4.279	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CCC(=O)N[C@@]2(C)COC(=O)c2ccccc2)[C@@H]1/C=C/C1=CCOC1=O	1857620371	LCKJDMDNIAQVMC-IYFJMWNJSA-N	449.547	4.140	30	1	IIEF	
C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C[C@@H](C)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356621495	CZWPJPMFISENGB-WUUKENHLSA-N	435.608	4.052	30	1	IIEF	
C=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c4c(oc23)[C@@H](OC)Oc2cc(OC)c(OC)cc2-4)O1	14718691	GMVHFTVCPPCMGW-SHACYNPGSA-N	438.432	4.100	30	1	IIEF	biogenic
N#Cc1cccc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)n2CC(=O)N=C(N)N)c1	29039794	RYJUPQSLGSFOHE-UHFFFAOYSA-N	435.487	4.286	30	1	IIEF	
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3cccc(/C=N\Nc4ccccc4)c3oc2c1	33960965	HPLSQHMJKGVEBQ-MXAYSNPKSA-N	430.416	4.243	30	1	IIEF	
O=C(c1ccc(F)cc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@H]21	95877963	AIULCSQGOAEZLU-DFCKQENNSA-N	444.481	4.354	30	1	IIEF	
COc1cc(O)c(C2=C3C(=CC(=O)c4cc(C)c(O)cc43)C(C)(C)C2=O)c(OC)c1OC	205753487	ZEOONEJBQPAAQK-UHFFFAOYSA-N	436.460	4.074	30	1	IIEF	
CN(C1CCC1)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1	473170699	KPGZPLORTSXVPB-DJKXOVBDSA-N	426.952	4.097	30	1	IIEF	
N#Cc1nc(Cl)cc2nc(-c3sccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12	587170969	WIQMCADFHDGUSH-UHFFFAOYSA-N	433.877	4.151	30	1	IIEF	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2ccc(C#N)cc2[nH]1	587786872	HOIJGJQACLEAGM-UHFFFAOYSA-N	445.431	4.409	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c([C@@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587789043	BHPQFZDUXQDHJZ-FIKIJFGZSA-N	448.336	4.401	30	1	IIEF	
CC[C@@H](C)[C@H](C[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	29549694	ISTKWBSLHGAZTL-SEPFQZFQSA-N	429.582	4.098	30	1	IIEF	
O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CC[S@]3=O)n1	96272603	DSZQAPOFYXSJPF-WRAMULFQSA-N	448.529	4.384	30	1	IIEF	
CC(=O)C1=CC[C@H]2[C@]3(C)CC[C@H]4C(C)(C)CCC[C@]4(C(=O)O)[C@H]3C[C@H](O)[C@]2(C)[C@H]1C=O	140300394	SPOISULDDRRXPB-URFNAOMASA-N	430.585	4.421	30	1	IIEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)C1=O	587038379	GWGMWNHEQKIINS-OAHLLOKOSA-N	438.347	4.153	30	1	IIEF	
CC(C)(C)c1ccc(OCC(=O)O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878576	KZZOTIAEFUFNDT-UHFFFAOYSA-N	448.346	4.465	30	1	IIEF	
CC=C(C)C(=O)OC[C@H](C)[C@H]1[C@H](O)[C@H]2O[C@@]2(C)CCC=C(C)C[C@H]1OC(=O)C(C)=CC	2356609847	AIYUBYPLDAUXRO-GNGMLAAKSA-N	434.573	4.275	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C(C)(C)[C@@H]1OC(=O)[C@]1(C)O[C@H]1C	2356678043	PTGSNHXWKCTCMM-BBPQWQCCSA-N	430.541	4.091	30	1	IIEF	
COC(=O)[C@@H]1[C@@H](c2ccc(CNc3nccc(C)c3NC(=O)CC#N)cc2)[C@H]2CC[C@@H]1C2	28352190	HZSXFUZBKDWLJU-MXNKGDRCSA-N	432.524	4.157	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@]2(O)CC[C@@]3(C)[C@@H](CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O	100829580	JFVYPWSFDLYZKB-WILJGFSHSA-N	435.564	4.162	30	1	IIEF	endogenous,in-man
C[C@](O)(COc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857582054	BURBVLAOJVWOHT-KRWDZBQOSA-N	432.320	4.364	30	1	IIEF	
C=C1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@H](C(C)C)[C@@H]2[C@@H]1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(C)=O	2356649455	MUOZMUCRIJJEQD-XHBUCWLDSA-N	432.557	4.027	30	1	IIEF	
CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccc(C(=O)OC(C)C)cc1	143585453	HXGPUTIVIOCFGK-HSZRJFAPSA-N	446.503	4.260	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(OCc2ccccc2)nc1	587887286	ISBVAZZWIJYLJH-UHFFFAOYSA-N	426.303	4.073	30	1	IIEF	
N/C(=N\Cc1ccco1)c1ccc(C(=O)Nc2ccc3c(c2)C[C@H](CC(=O)O)CC3)cc1	3951492	JGWWDWJMZWLSKE-MRXNPFEDSA-N	431.492	4.017	30	1	IIEF	
C[C@H](C=O)CCCCC[C@H](CCCC/C(=C/C(=O)O)CN=C(N)N)Cc1ccc(O)cc1	85510408	FTSGQSBQSSZTGD-OXIVMGLTSA-N	445.604	4.181	30	1	IIEF	biogenic,in-vitro
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1	104072065	ISZBHLMFVOFKQD-DVSFFSCISA-N	429.513	4.425	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCC2=O)cc1Cl	587878845	WHTMJXPGAYPXCS-UHFFFAOYSA-N	435.738	4.484	30	1	IIEF	
Cc1ccc(NC(=O)CN(Cc2ccc(C(=O)NO)cc2)C(=O)c2cc(C)cc(C)c2)cc1	1857766665	XKGGKCDDIDSNJK-UHFFFAOYSA-N	445.519	4.012	30	1	IIEF	
CC1(C)[C@H]2CC(=O)[C@]3(C)[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]543)[C@]2(C)CC[C@H]1O	2356680002	PHTAMFNWUKAAAC-HSRHKRLUSA-N	442.552	4.214	30	1	IIEF	
C[C@H](N[C@H]1CC[C@H](OCC#Cc2c(-c3ccccc3)oc3ccccc23)O[C@H]1C)C(=O)O	71341958	JZGAPTPOXDQBOE-LOUMEOBWSA-N	433.504	4.424	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(CO[C@@H](C(=O)OCC)c1ccccc1)=CCC[C@@]1(C)O[C@H]21	1857756654	MWSKNOPYFUXNCP-ACRRGDEPSA-N	426.509	4.063	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(-c3cccc(Cl)c3)nn1)=CCC[C@@]1(C)O[C@@H]21	1857770941	DHNKNUXDODRYSF-XHRGMSINSA-N	425.916	4.354	30	1	IIEF	
C=C1C[C@@H]2[C@H](CC[C@@]3(C)[C@@H]2CC[C@@]3(OC(C)=O)C(=O)COC(C)=O)[C@@]2(C)CCC(=O)C=C12	2356745240	NDWXMYIKFODOCL-MJJKVRCYSA-N	442.552	4.119	30	1	IIEF	
C/C(O)=N\c1ccc(NC(=O)[C@]2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1	61929373	QRPSCUVQUDPTQW-DEOSSOPVSA-N	431.448	4.418	30	3	IIEF	
COC(=O)[C@H]1[C@@H](c2ccc(CNc3nccc(C)c3NC(=O)CC#N)cc2)[C@@H]2C=C[C@H]1CC2	28337937	RJLHDHQCZVMFRU-DWQJTFDBSA-N	444.535	4.323	30	1	IIEF	
CCCCCCCCCCCCCCCCCCN[C@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O	36159313	MAYZCMPFYBSQGF-JBXUNAHCSA-N	427.670	4.221	30	1	IIEF	
CC(=O)O[C@@H]1O[C@@H](c2ccoc2)C[C@]12[C@H](C)[C@H](OC(C)=O)C[C@]1(C)[C@@H]2CC[C@H]2O[C@]21C	238732874	VUPLMTRSSLQGTH-GEAAEATKSA-N	432.513	4.162	30	1	IIEF	
N[C@H](c1ccc(O)cc1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884871	RKOIMHIAZJDRCP-DEOSSOPVSA-N	439.342	4.458	30	1	IIEF	
Cc1c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cnc2c(C#N)cnn12	587350625	XTOKDJWRPGVXTL-ZJSXRUAMSA-N	428.423	4.028	30	1	IIEF	
COC(=O)[C@@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC3=O)C(C)(C)[C@@H]4CC[C@]12C	2356343174	LGIBRQVYYFOBSF-PPBMKBTPSA-N	442.552	4.291	30	1	IIEF	
C=C(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)C	2356439927	IJPAWOHKBUAITQ-AKGRMYIYSA-N	446.672	4.469	30	1	IIEF	
CC1(C)O[C@@]23C[C@H]4CC[C@@H](CO)[C@@](N)([C@H]41)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1	2356483869	AYCHTKCSJIOQGF-TZURIKLHSA-N	449.635	4.200	30	1	IIEF	
C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CCC(C)=CCn1c[n+](C)c2ncnc(N)c21	2356806609	VVRFXPZHQHNJQY-SVRAQHHESA-N	438.640	4.334	30	1	IIEF	
CC[C@H](CC[C@H](CC(=O)CCc1cc(O)c(O)c(OC)c1)OC(C)=O)CC1=C[CH+]N=C1	85624677	OVCGJOZFHQVNCT-DYESRHJHSA-O	430.521	4.299	30	1	IIEF	biogenic,in-vitro
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccc(C(=O)N(C)Cc3nc(C)oc3C)cc2)cc1	113413720	OFOHLMAACJCNII-SFHVURJKSA-N	443.547	4.031	30	1	IIEF	
CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3cc(C#N)c(C#N)cc3[nH]2)CC1	587091012	FLKQMJMRFIQGKB-UHFFFAOYSA-N	449.433	4.111	30	1	IIEF	
C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)ccc(C(=O)C[C@H](O)c2ccc(O)cc2)c1O	1857654953	GKHNYUTUXQWYDQ-LIVPCEDQSA-N	426.509	4.316	30	1	IIEF	
COc1ccc(-n2cc(COC3=C(CC=C(C)C)C(=O)c4ccccc4C3=O)nn2)cc1	1857771259	RRDUIYBMTMHZCD-UHFFFAOYSA-N	429.476	4.482	30	1	IIEF	
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@H](O)[C@@H]1O	2356417042	NWGKJDSIEKMTRX-WMIMKTLMSA-N	428.610	4.049	30	1	IIEF	
CC1=C[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@@H]1C	2356601089	IOBNBRRIMVICEY-XWSHXAOXSA-N	433.592	4.405	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	8681282	VOKBOMKQXKLQSI-WQMQUUMASA-N	438.520	4.198	30	1	IIEF	
CC(C)(C)OC(=O)NCc1nc(-c2nc3cc(C#N)cc(Br)c3[nH]2)cs1	587013909	DSCROTVZBMMXJU-UHFFFAOYSA-N	434.319	4.345	30	1	IIEF	
Cc1cc(C)cc(-n2nc(C)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2N)c1	587880920	CJKPEXDSFJZSRK-UHFFFAOYSA-N	441.362	4.397	30	1	IIEF	
CC(C)CC=C[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21CO	2356455653	CGOSTLVIKROWHP-UXBRPGBTSA-N	430.629	4.431	30	1	IIEF	
C[C@@]1(c2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N/O)cc2)=C(c2ccccc2)O1	64380901	YEWYTYVZOHTSTI-DEOSSOPVSA-N	434.517	4.259	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(N(C)C)cc1	82231005	SJGURFLMACIANC-LIJALSKOSA-N	440.540	4.158	30	1	IIEF	
CC(C)CNc1nc(C#CCO)cn2c(-c3cccc(-c4cnc(C5CC5)[nH]4)c3)cnc12	199085896	YBLDVQUSKXSUAN-UHFFFAOYSA-N	426.524	4.076	30	1	IIEF	
C=C(C)[C@@H](O)CC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(O)ccc3O)cc(O)c2O1	299831122	XWIVKPPMRDTBDG-LRFSBWEXSA-N	438.476	4.287	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)N1	587761972	RPTGFXSYTPETBX-TUXXCZFBSA-N	438.341	4.098	30	1	IIEF	
C[C@H](CC(=O)O)CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885049	UVYQLLISXYGZNZ-HNNXBMFYSA-N	446.330	4.387	30	1	IIEF	
CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@]1(O)CCC[C@@H]1O	2356372896	OLHZCGAUDBNYSQ-QMDPOKHVSA-N	430.626	4.166	30	1	IIEF	
CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](COC(C)=O)CC[C@H]2[C@@]1(C)C(O)=C1C(=O)NC(=CC)C1=O	2356723131	ZEVPNJWGCJYOJZ-OIDUBKPPSA-N	427.541	4.155	30	1	IIEF	
C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2ccc(CCCC)cc2)cc1OC	29126233	RHBDKBJPJXHEFQ-AREMUKBSSA-N	433.548	4.100	30	1	IIEF	
O=C1CS/C(=N\N=C2[C@@H]3CCC[C@@H]2[C@@H](c2cccc(F)c2)N[C@@H]3c2cccc(F)c2)N1	169297803	MXTYHNOCPHYWDK-VURPSTOHSA-N	440.519	4.342	30	1	IIEF	
O=C1C([C@@H]2NCCc3ccccc32)=C(O)C[C@@H](c2c(F)cccc2Cl)[C@H]1n1cncn1	299813182	WXBBPTBNJLNSFC-ITEAAPOESA-N	438.890	4.067	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(c2ccc(Br)cc2)N1	587685616	XZGXESCWDCSOJC-QGHHPUGFSA-N	427.111	4.327	30	1	IIEF	
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](O)[C@H]1O	2356417040	NWGKJDSIEKMTRX-JSRBNTPPSA-N	428.610	4.049	30	1	IIEF	
CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccc(S(C)(=O)=O)cc1	29545554	MJMOAQBDIDZDSG-GOSISDBHSA-N	446.623	4.012	30	1	IIEF	
N#Cc1cnn(-c2nc(-c3ccccc3)nc3c2[C@@H]2CCCN2C(=O)N3c2ccccc2)c1N	45302323	UOVVYFSWCYCYQU-IBGZPJMESA-N	448.490	4.192	30	1	IIEF	
CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2F)c(Cl)c1	66074300	YNIUQUXFWAWIHP-YCPBAFNGSA-N	430.827	4.268	30	1	IIEF	
COC1CCC2(CC1)Cc1ccc(-c3cc(C#N)cs3)cc1[C@]21N=C(N)N(C(C)C)C1=O	169700464	DWCVWSFFWKCMJN-GJWKQQKWSA-N	448.592	4.179	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(cc1Br)OCO2	587886670	VDPYQXFQNCMUAH-UHFFFAOYSA-N	441.108	4.195	30	1	IIEF	
CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CCCC(C)(C)O)[C@@H]1C=COC(=O)C=C(C)C	2356727036	FETXKYCZYPJEEX-BKSPAHHJSA-N	434.573	4.060	30	1	IIEF	
CC(C)Oc1ccc2c(c1)C(OCCCC#N)=C(C(=O)O)[C@@H](c1ccc3c(c1)OCO3)O2	13473448	KDHJCWYJNIOYHM-JOCHJYFZSA-N	437.448	4.452	30	1	IIEF	
C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	15122029	VALTWXVTFHGVHS-UBMAXKKVSA-N	440.492	4.422	30	1	IIEF	in-vitro
CC1(C)C(=O)C[C@@H]2OC3=C4[C@]2(C)C1=C(O)C(=O)[C@@]4(C)[C@@]12O[C@@H]1C[C@@H](c1ccoc1)[C@]2(C)C3	255248681	NSXLDQZIJPTRPF-XHYCRREISA-N	436.504	4.374	30	1	IIEF	
O=S(=O)(c1ccc2nc(-c3c(F)c(F)c(S)c(F)c3F)[nH]c2c1)C(F)(F)F	587135197	VSXBGWPEHOOFSX-UHFFFAOYSA-N	430.326	4.369	30	1	IIEF	
COc1ccnc(-n2cccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C#N	587756153	RBVUKPXKDNVICK-MPBGBICISA-N	441.304	4.278	30	1	IIEF	
CCCOC[C@@H](N)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587883164	ZGQSGWUOQIVNDJ-NRFANRHFSA-N	433.379	4.000	30	1	IIEF	
COC(=O)c1cc(/N=C/c2ccc(/C=N/c3ccc(O)c(C(=O)OC)c3)cc2)ccc1O	12403168	ARHPTSHNXMEGFT-BKHCZYBLSA-N	432.432	4.172	30	1	IIEF	
Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(S(N)(=O)=O)cc2)ccc2[nH]ccc12	49792907	BTFQHCKJTLZZRE-GORDUTHDSA-N	429.505	4.304	30	1	IIEF	
COc1cc(OC)c(OC)cc1/C=C/C(O)=C/C(=O)/C=C/c1ccc(OC)c(OC)c1	165656204	IWXZXCVIUIHXHC-XABMMXARSA-N	426.465	4.467	30	1	IIEF	
O=C1C[C@@H](SCCO)/C(=C\C#Cc2ccccc2)[C@@H]1[C@@H](SCCO)c1ccccc1	169339213	SWNANCWGLJBPGA-PIQLAYBXSA-N	438.614	4.114	30	1	IIEF	
CCCCCCCc1cc(O)cc2oc(Cc3c(O)c(O)cc(O)c3C(=O)O)cc(=O)c12	238768813	LJJPBMPJIJVJTC-UHFFFAOYSA-N	442.464	4.417	30	1	IIEF	
FC(F)(F)COc1nc(C(F)(F)F)ccc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1	587092693	WXWBZLHMEYBZGE-UHFFFAOYSA-N	431.218	4.345	30	1	IIEF	
C=CC[C@@H](C(C)=O)[C@]1(C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962637322	ZEVNPULKLVWARA-VAXXYWNWSA-N	429.513	4.132	30	1	IIEF	
CC1(C)CC(=O)C(/C=N/CCN2CCN(/C(S)=N/c3cccc(Cl)c3)CC2)=C(O)C1	13471422	AITAGLCDCADPPZ-BUVRLJJBSA-N	449.020	4.147	30	1	IIEF	
CCOP(=O)(OCC)O[C@H]1Cc2c(cccc2N(C)CC#CC#CC(C)(C)C)NC1=O	29233607	KKACVYNFETULQR-NRFANRHFSA-N	446.484	4.237	30	1	IIEF	
CC1=C(C(=O)OC(C)C)[C@@H](c2cccc3c(=O)cc(C)oc23)C(C(=O)C(F)(F)F)=C(C)N1	43152286	BWKNNRXAIUONKR-IBGZPJMESA-N	449.425	4.419	30	1	IIEF	
Cc1cc(F)c(-c2nc3c([nH]2)COCC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1	150274149	GBVVYNWATNEYNC-UHFFFAOYSA-N	444.510	4.488	30	1	IIEF	
CCOC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]12	299811951	GOGXJJFEGIQAEA-UWPNLTQESA-N	438.564	4.095	30	1	IIEF	
COC(C)(C)/C=C/C[C@@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C	49068259	NRPDVSQCYBOWBQ-JPDPOTHHSA-N	446.584	4.490	30	1	IIEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(C(C)(C)C)cc3[nH]2)cc1	586959625	SKIMWZFOHGDFLC-UHFFFAOYSA-N	446.569	4.108	30	1	IIEF	
COCCN1C(=O)CC[C@H](c2nc3cc(C#N)c(C#N)cc3[nH]2)[C@H]1c1ccccc1Cl	587063261	RLVKZLXHTZKLAF-HTAPYJJXSA-N	433.899	4.053	30	1	IIEF	
Cc1cc(Br)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878374	ZYAXCCVWPJCBBU-UHFFFAOYSA-N	426.141	4.357	30	1	IIEF	
CCOC(=O)c1oc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1N	587885290	DRIOCQMLMBLISQ-UHFFFAOYSA-N	445.302	4.209	30	1	IIEF	
Nc1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587893589	YOHNQCZMOWKSCB-UHFFFAOYSA-N	430.104	4.188	30	1	IIEF	
COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CCC(=NO)C[C@@H]1C[C@H]3O	2356307001	MAIZPBCSIQEGJZ-WAGCOELCSA-N	435.605	4.006	30	1	IIEF	
Cc1[nH]nc2ccc(-c3cc(OC[C@@H](N)Cc4ccccc4)cnc3C#CC(C)(C)O)cc12	45351778	SLOGHVOSBVGLSQ-NRFANRHFSA-N	440.547	4.005	30	1	IIEF	
CCOC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21	118922489	GOGXJJFEGIQAEA-VUVKNSGKSA-N	438.564	4.095	30	1	IIEF	
COc1ncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)cc1-c1cccc(C#N)c1	261115687	IRVFGWCULVQEEU-FQEVSTJZSA-N	435.867	4.228	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c([C@]2(CC#N)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587789046	BHPQFZDUXQDHJZ-WSVYEEACSA-N	448.336	4.401	30	1	IIEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=C[C@H](OC(C)(C)C(=C)C)C[C@H](C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356286848	AMHPTXTUWCEFQO-RAQBGWQOSA-N	446.584	4.439	30	1	IIEF	
COC(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)OC)cc3O)cc2)c(O)c1	12403154	AMTLMVRXTDXVEZ-BKHCZYBLSA-N	432.432	4.172	30	1	IIEF	
COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccco2)cc1	13132614	RTGKTNHTUVOLPZ-KHUIZHDGSA-N	435.505	4.449	30	1	IIEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@@](=O)c2ccccc2)cc1	13746765	VOTCSLPLSNWCIJ-WJOKGBTCSA-N	427.529	4.038	30	1	IIEF	
C=CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1	28003200	XRJAXAKIACIPIF-BXKJMJEDSA-N	447.495	4.256	30	1	IIEF	
Cc1ccc(/N=C(\NC#N)N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)c(Br)c1	28373835	NWAXKBVPKLNYOP-OALUTQOASA-N	443.345	4.298	30	1	IIEF	
O=C(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21	95877770	HRLUQIICFQACSL-LIKDZFNVSA-N	444.481	4.354	30	1	IIEF	
N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@@H](CO)N3)c1	95878671	GUNIHDHNDNIIMI-AMDXRBSFSA-N	427.479	4.354	30	1	IIEF	
CCCCCCCN1CC[C@H](NC(=O)Nc2ccnc3ccc(OC)cc23)[C@@H](CO)C1	140252503	WVNRQLPWQFLZGA-NQIIRXRSSA-N	428.577	4.018	30	1	IIEF	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(Cl)cnc(Cl)c2[nH]1	587087794	UPMFIFGEHBDMDH-UHFFFAOYSA-N	432.054	4.347	30	1	IIEF	
N#Cc1c(N)nc(SCc2coc(-c3ccc(F)cc3)n2)nc1-c1ccc2c(c1)OCO2	169312302	QUOSSFQIJVMBQO-UHFFFAOYSA-N	447.451	4.413	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C2CN(C(=O)OC(C)(C)C)C2)N1	587762507	SPLUABNHPXCSOM-MPBGBICISA-N	438.341	4.098	30	1	IIEF	
N#Cc1cccc2c([C@@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)c[nH]c12	962931714	XWBQGRZLTDTOEK-LADGPHEKSA-N	425.444	4.226	30	1	IIEF	
N#Cc1cn(Cc2ccc(Cl)cc2)c2c1[C@]1(CC(=O)N2)C(=O)Nc2ccc(Cl)cc21	1911581062	DQTMCAGTUYEJLW-JOCHJYFZSA-N	437.286	4.295	30	1	IIEF	
CC(=O)OC=CC(=COC(C)=O)C[C@@H]1OC(=O)[C@@]2(CCC=C(C)CCC=C(C)C)O[C@@H]12	2356493052	JFMWOOZGJZXDMD-FIXSFTCYSA-N	432.513	4.436	30	1	IIEF	
C=C[C@]1(C)CC[C@H](C=CC=CC(C)(C)O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2OC(C)=O)C[C@H]1C(=C)C	2356669743	LYLYVDNCRXWQPN-KKRKIXEHSA-N	448.600	4.089	30	1	IIEF	
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(=O)ccc5c4)CC3)c2c1	1546681	JYRQRDDPHJEJCJ-UHFFFAOYSA-N	426.520	4.291	30	1	IIEF	
C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@@H]4[C@@H](O)CC4=CC(=O)CC[C@@]45C)[C@@H]3C(=O)N2C1	8681839	JRKNTCDSHHKHTC-WVRYJMOXSA-N	425.613	4.218	30	1	IIEF	
C=C1[C@@H]([C@H](C)CC)O[C@H](/C=C/C=C/C(=O)O)[C@@H](O)[C@H]2[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@@]12O	169348835	RNNQLHOUBURQQV-LJTYFLQPSA-N	428.569	4.194	30	1	IIEF	
COC(C)(C)/C=C/C[C@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@H]1/C=C/OC(=O)C=C(C)C	215996040	NRPDVSQCYBOWBQ-WHJSOIBDSA-N	446.584	4.490	30	1	IIEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@@]21C	255259956	PTUOIJUEPNABRF-FRHNQAHASA-N	448.644	4.044	30	1	IIEF	
COC1=C(OC)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2C1=O	587351955	NPOFPFLLUTYYIN-QFQXNSOFSA-N	446.430	4.486	30	1	IIEF	
CC(=O)Oc1ccc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1	587888255	IQYYNUUCTVFFPF-UHFFFAOYSA-N	427.287	4.177	30	1	IIEF	
CC(C)(C)NC(=O)[C@H](c1ccc(F)cc1)N(C(=O)/C=C/C(=O)c1ccc(F)cc1)C1CC1	1857604809	RSPCURGJZZDUBD-NSFRLNINSA-N	440.490	4.351	30	1	IIEF	
C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@](C)(O)C(=O)O2)C[C@@H](O)C[C@H]1O	2356309617	WMYIVSWWSRCZFA-YLQTVNGXSA-N	444.612	4.220	30	1	IIEF	
CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC(O)=C1C(=O)N[C@@H]([C@@H](O)c2ccc(O)cc2)C1=O	2356649473	NKHVQSJVSMTQID-KVOAMPFWSA-N	439.552	4.436	30	1	IIEF	
C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1	13587295	WAYYMKPBMLBLMG-OAHLLOKOSA-N	432.480	4.117	30	1	IIEF	
N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ncccc3F)cc2C#N)cc1Cl	473194834	SDIGYCLOJCBTBA-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
Cc1c(I)cnn1[C@@H](C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587183045	UOJUFZHYQUNCFX-QMMMGPOBSA-N	445.186	4.172	30	1	IIEF	
Cc1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1Br	587889879	DDKDHDUYTXQCCJ-UHFFFAOYSA-N	426.141	4.478	30	1	IIEF	
N#C[C@@H](C(=O)NC1CCCCC1)C(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2	957993404	CAXAHLSOQUEXIJ-HSZRJFAPSA-N	438.531	4.409	30	1	IIEF	
O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)C3(CCCC3)OCC1=N2	40568446	XZWCZDHTOLUFGC-QGZVFWFLSA-N	448.288	4.135	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@H](OC(=O)/C(C)=C/C)CC[C@H]1C)[C@H]2OC(=O)/C(C)=C/C	100777973	SRBBDMVRDLLMJD-LPQVDTFZSA-N	430.541	4.298	30	1	IIEF	endogenous,in-man
CC[N+]1(C)CC[C@](O)(/C=C/c2ccc(OC)cc2)[C@@H](C(=O)/C=C/c2ccc(OC)cc2)C1	195431378	PVVGJOSRTAWRER-AWRFEHOHSA-N	436.572	4.217	30	1	IIEF	
O=Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1OC(F)(F)F	587891752	NFWHFMJBPZXUBU-UHFFFAOYSA-N	430.209	4.415	30	1	IIEF	
CCCOc1cccc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)c1	1857766881	JDDBAQVMEIYVCM-UHFFFAOYSA-N	430.464	4.390	30	1	IIEF	
COc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)cc1	61926507	MGOSOQODPKTOAZ-OAQYLSRUSA-N	430.464	4.175	30	3	IIEF	
CCN(CC)CCSc1nc(N)c(C#N)c(-c2ccc(Br)cc2)c1C#N	35087257	CHJOKERJEXTLNJ-UHFFFAOYSA-N	430.375	4.271	30	1	IIEF	
CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC(O)=C1C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C1=O	2356649472	NKHVQSJVSMTQID-CTVJPLBLSA-N	439.552	4.436	30	1	IIEF	
CN(C)C(=O)c1ccccc1-c1ccnc2c1c(/C=C1\Oc3cccc(O)c3C1=O)cn2C	49125400	YSAPSCRBNQMVMG-BKUYFWCQSA-N	439.471	4.264	30	1	IIEF	
C[C@H](NC(=O)CCC#N)c1ccc(O[C@@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1	169709476	LEMKGBOPPXYNAS-MAUKXSAKSA-N	432.446	4.239	30	1	IIEF	
O=C(O)CCn1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21	587884357	JLXFWRSBAMUOOG-UHFFFAOYSA-N	429.303	4.133	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)c(CO)c1	587891777	OOPLZNWDCZMOJM-UHFFFAOYSA-N	432.225	4.095	30	1	IIEF	
CC1=CC(=CC=CC=C2C=CC(=[N+](C)C)C=C2)C=C(C)N1CCCNCCc1cnc[nH]1	1911571703	PVPQFKIHOPHZSB-UHFFFAOYSA-N	430.620	4.303	30	1	IIEF	
CCN(CC)c1ccc(-c2cc(-c3cccc(NS(C)(=O)=O)c3)nc(N)c2C#N)cc1	95592563	BXBAIGQBEQKOFS-UHFFFAOYSA-N	435.553	4.087	30	1	IIEF	
CC[N@+]1(C)CC[C@@](O)(/C=C/c2ccc(OC)cc2)[C@@H](C(=O)/C=C/c2ccc(OC)cc2)C1	254156470	PVVGJOSRTAWRER-IODNMDEESA-N	436.572	4.217	30	1	IIEF	
Cc1csc([C@](O)(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)C(F)(F)F)n1	587094062	JDSAUHTUXVWTGL-GFCCVEGCSA-N	446.323	4.370	30	1	IIEF	
CCOC(=O)C[C@@]1(c2cccc(C#N)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587734761	SXTRNJCHFSWVFC-ZSEKCTLFSA-N	431.305	4.191	30	1	IIEF	
CC1(C)[C@H]2CC(=O)[C@]3(C)[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]2(C)CC[C@H]1O	2356680005	PHTAMFNWUKAAAC-WPUKSVDXSA-N	442.552	4.214	30	1	IIEF	
CCCCCC=CC[C@]1(O)C=C(Cl)C(=O)[C@H]1[C@@H](C=CCCCC(=O)OC)OC(C)=O	2356717235	LAWSLZINBLIPFW-LSWJPFSZSA-N	440.964	4.397	30	1	IIEF	
COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)C[C@H](C)CC4)cc1OC	28949337	RSZZTZGARUJOQK-GFCCVEGCSA-N	427.551	4.205	30	1	IIEF	
Cc1cc(OCc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	40951866	VMQGJUBJOLUGES-PMACEKPBSA-N	433.508	4.373	30	1	IIEF	
CCOC(=O)N1CCN(c2ncnc3sc(C#N)c(-c4ccc(Cl)cc4)c23)CC1	96922362	BCLIPNVOFIXSTK-UHFFFAOYSA-N	427.917	4.162	30	1	IIEF	
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)F	587892579	UHNXFHRKWJGPCD-UHFFFAOYSA-N	442.245	4.092	30	1	IIEF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C[C@H]1CCCN1C[C@@H]1CO1	1857548992	LXURGGKEOPHREO-DENIHFKCSA-N	441.535	4.336	30	1	IIEF	
CC(C)(C)c1cc(/C=N/NC(=N)N)c(O)c(/C=C2/C(=O)Nc3c2ccc2ccccc32)c1	1857559252	LIFKLUHABYVYMJ-OWCDETARSA-N	427.508	4.153	30	1	IIEF	
Cc1ccc([C@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(OC(F)(F)F)cc2)o1	82110508	BRKQTVCQTIZFFU-IRXDYDNUSA-N	437.418	4.012	30	1	IIEF	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2c[nH]c3ccc(C#N)cc23)C(F)(F)F)c(C)c1	103253875	JKBQDIAWGDKQHW-LJQANCHMSA-N	435.471	4.417	30	1	IIEF	
CSc1ccc(N2C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@H]2c2ccccc2OCC#N)cc1	169696460	NPXVGTAVYGRYGC-FGZHOGPDSA-N	436.533	4.199	30	1	IIEF	
C=C[C@](C)(O)/C=C/C=C(\C)C[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(=O)/C(C)=C\C)C(C)(C)O	238747951	VHVXFUYCIKRRIM-MRYUYMRQSA-N	434.573	4.343	30	1	IIEF	
CC(C)CCOc1cc(N)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878097	NKZLJNZNBJVYLI-UHFFFAOYSA-N	434.367	4.293	30	1	IIEF	
CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cc(C(=O)O)[nH]c12	587888618	OTGKBNIDGNOOGG-UHFFFAOYSA-N	445.302	4.282	30	1	IIEF	
CCCSc1nc(N/N=C(\C)c2ccccc2O)c2nnn(Cc3ccccc3)c2n1	1772606997	VTFLKWQTBUQQOF-MFKUBSTISA-N	433.541	4.313	30	1	IIEF	
CN(C)CCN1C(=O)c2ccccc2[C@H](C(=O)Nc2cccc(C#N)c2)[C@H]1c1cccs1	1857572262	SPEGOMLSLRBUNQ-XZOQPEGZSA-N	444.560	4.101	30	1	IIEF	
C=C(C)CCC[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356306428	MCRKOLHFMSSLCG-HNNBSZBSSA-N	434.661	4.447	30	1	IIEF	
CC/N=C(\S)N1CCN(CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1	29567000	OYBCSRGOJTYPAE-UHFFFAOYSA-N	443.661	4.447	30	1	IIEF	
O=C(CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)c(F)c1)NO	40575672	PQYBERAGEQHOJL-UHFFFAOYSA-N	427.476	4.323	30	1	IIEF	
CCO[P@](=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO	58583411	PTSHMCCZVCAMNJ-GTYOFVGBSA-N	436.448	4.141	30	1	IIEF	
CO[C@H](C[C@H](CCN(C)CCCc1ccc(F)c(C)c1)C(=O)NO)c1ccc(F)cc1	64528058	VNXRIINFDPLDNI-NZQKXSOJSA-N	434.527	4.427	30	1	IIEF	in-vitro
CCN(C)c1ncc(C(=O)NCc2cccc(C(F)(F)F)c2)c(-c2ccc(C#N)cc2)n1	82158941	UWYAKWHOBNDIRR-UHFFFAOYSA-N	439.441	4.420	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(O)cc1	82231161	JPZHAXKUXRHTJU-YXVMOUGDSA-N	439.508	4.331	30	1	IIEF	
CCCC[C@H](CC1=C[CH+]N=C1)[C@H](CC(=O)CCc1cc(O)c(O)c(OC)c1)OC(C)=O	85624660	PAHLPGBKNYSSOQ-KNQAVFIVSA-O	430.521	4.299	30	1	IIEF	biogenic,in-vitro
COc1c(F)cccc1C1CCN(c2ccn3c(CC(F)(F)F)nnc3c2C#N)CC1	95560282	KIKMVMBYJOLYAG-UHFFFAOYSA-N	433.409	4.237	30	1	IIEF	
Cc1ccc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)cc1NC(=O)NCC(C)C	143594195	XSGLHMQYVARERM-UHFFFAOYSA-N	446.551	4.306	30	1	IIEF	
COc1ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc(C=O)c2n1	587888643	PTIBVTMZLYURDF-UHFFFAOYSA-N	427.287	4.073	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCCS2(=O)=O)cc1C(F)(F)F	587913877	MGCPETPYTBWTIH-UHFFFAOYSA-N	429.847	4.307	30	1	IIEF	
COC(=O)c1ccc(-c2cc(C#N)cc([C@@]3(C(C)C)C=C(N)Oc4n[nH]c(C)c43)c2)s1	1772623543	FUAUWFCXVBXZTA-QHCPKHFHSA-N	434.521	4.240	30	1	IIEF	
C[C@@](O)(COc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857598707	MLJTYPHSCOCDOT-QGZVFWFLSA-N	432.320	4.364	30	1	IIEF	
N#CCCCN(CCCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(O)cc2C1	13438591	OSAUGWDHZYWLTI-SANMLTNESA-N	432.612	4.068	30	1	IIEF	
CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(NC(=O)c2ccc(C#N)cc2)c1	169312031	DZIORABFFJKMDO-UHFFFAOYSA-N	425.897	4.289	30	1	IIEF	
COc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587877417	JLBGHUZZUCCXGV-UHFFFAOYSA-N	442.140	4.057	30	1	IIEF	
COc1cc(Br)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587877491	MXXMFPUGQONOQI-UHFFFAOYSA-N	442.140	4.057	30	1	IIEF	
N#Cc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F	587893365	QNMLWZZQASEQBJ-UHFFFAOYSA-N	440.099	4.477	30	1	IIEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(Cl)c(S(N)(=O)=O)c1	963188526	KEDIHPIRJXDRKJ-FYYLOGMGSA-N	437.952	4.200	30	1	IIEF	
C=C1C[C@@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)S)c4O)[C@H]2C[C@H]1CC3	2356797320	NUFGXSJHUPZANV-JBPJZZFLSA-N	441.549	4.394	30	1	IIEF	
O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21	95877432	XYRALGMKWZZIFP-ZSQFBXSQSA-N	444.481	4.354	30	1	IIEF	
C[C@H](NC(=O)CCC#N)c1ccc(O[C@H]2CCN(c3cccc(C(F)(F)F)n3)C2)cc1	169709477	LEMKGBOPPXYNAS-YJBOKZPZSA-N	432.446	4.239	30	1	IIEF	
N#Cc1cc(Br)c2[nH]c(C[C@H](N)c3ccc(Br)cc3F)nc2c1	587142747	MXIOPDKRTPOILX-ZDUSSCGKSA-N	438.098	4.341	30	1	IIEF	
CC(C)c1nn(C)c2c1[C@]1(CCCC(=O)/C1=C/Nc1ccc(Br)cc1)NCC2	962924148	VQQMMKKZLRDBSV-DAKPFUFHSA-N	443.389	4.396	30	1	IIEF	
CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]2(C)[C@H]1C(C)=O	2356607252	RYSWMSREKLGMNT-VWISLTDTSA-N	442.552	4.132	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@H]1OC(=O)C(C)=CC	2356611035	HHQDGAVTKPJFMS-ROYUMMMZSA-N	430.541	4.401	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C)CC=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C	2356672823	ZGTBDTSFLOZSSV-XKFLQWIASA-N	446.584	4.465	30	1	IIEF	
CS[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	13760509	CUNTZNNJKRZTOG-DDNRCTTBSA-N	440.552	4.126	30	1	IIEF	
CN(C)CCCCO/N=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	13808982	FXNUMPOTJQRZOK-GNDIRSMTSA-N	434.665	4.465	30	1	IIEF	
C=CCNC(=O)[C@@]1(N(C(=O)c2cccnc2)C2CCCCC2)CCCc2cc(OC)ccc21	28953452	RPZLENHCPZBFNP-HHHXNRCGSA-N	447.579	4.399	30	1	IIEF	
COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(Cl)c2)cc1	34775655	DFAMLAZFSKMPLB-UHFFFAOYSA-N	433.295	4.210	30	1	IIEF	
COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(O)c(O)c2)C(C)C)cc1OC	82151764	MOHIPCKXXCQYJQ-VWLOTQADSA-N	426.557	4.487	30	1	IIEF	
Cn1c(Br)c(Br)[n+](CC(=O)c2ccccc2)c1-c1ccccc1	95589993	KMRCFYRJHDCYGX-UHFFFAOYSA-N	435.139	4.388	30	1	IIEF	
COc1ccc(-c2cc(-c3cccn3C)c(C#N)c(=O)n2Cc2ccccc2)cc1OC	103201981	NWUVYOSALAWURL-UHFFFAOYSA-N	425.488	4.458	30	1	IIEF	
O=C1CS/C(=N\N=C2[C@H]3CCC[C@@H]2[C@@H](c2cccc(F)c2)N[C@@H]3c2cccc(F)c2)N1	169297804	MXTYHNOCPHYWDK-KOUHRCEDSA-N	440.519	4.342	30	1	IIEF	
C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cc(F)ccc2O)(c2ccccc2)CC1	253690021	QMXNMCBRGFCGPH-DQMBHMMVSA-N	426.488	4.054	30	1	IIEF	
Cc1cnc(NC(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)o2)s1	587898730	LUNIGYUSYLYVTC-UHFFFAOYSA-N	448.331	4.314	30	1	IIEF	
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cnccc5C)ccc4[C@H]3[C@@H](O)C[C@@]21C	1772657165	COZNWPKBXQLCIT-FQMQIHGHSA-N	444.575	4.224	30	1	IIEF	
O=C(Nc1ccc(NS(=O)(=O)C(F)(F)F)c(F)c1)c1cccc(C(F)(F)F)c1	1857592508	UWJZBGVKMZIEMN-UHFFFAOYSA-N	430.301	4.358	30	1	IIEF	
C#Cc1ccc2sc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)cc2c1	28604024	RFLFOJAXSFSCDA-UHFFFAOYSA-N	447.604	4.223	30	1	IIEF	
Cc1ccc(S(=O)(=O)C#C[C@@H](O/C=C/S(=O)(=O)c2ccc(C)cc2)C(C)C)cc1	49793010	OUEFRQWGIOESDF-KJLVKZSNSA-N	432.563	4.024	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-c2cc[nH]n2)cc1F	95583082	NLVLHKSHGBCAHX-UHFFFAOYSA-N	441.469	4.137	30	1	IIEF	
CCCCCCC[C@@H](O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	103231546	LZFWOMYNINYVOZ-SNVBAGLBSA-N	427.089	4.366	30	1	IIEF	
C/C(=N\O)c1ccc(C(=O)c2ccc(OCCCCN3CCN4CCCC[C@@H]4C3)cc2)cc1	138494096	HCPSSPSVUZVVSC-LBFDQWRISA-N	449.595	4.445	30	1	IIEF	investigational
Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccccc1OC(F)(F)F	1857561161	QYQSSPNFAJPZLZ-ODCIPOBUSA-N	427.408	4.130	30	1	IIEF	
COc1cccc(OC)c1/C=C/C(=O)c1c(OC)cc(OC)c(C2CCN(C)CC2)c1O	1857764596	TUDVXTPRNUMTDV-MDZDMXLPSA-N	441.524	4.132	30	1	IIEF	
CC(C)[C@H](O)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@@]21C	2356438156	UWNPPQITMLRQNJ-VZSJAEOPSA-N	430.629	4.119	30	1	IIEF	
COc1cc(C(=O)OCCCC2=C(O)C(=O)c3ccccc3C2=O)c(O)c2ccccc12	28459738	AYPLKUQRAYKSAD-UHFFFAOYSA-N	432.428	4.382	30	1	IIEF	
CCN(CC)CCSc1nc(-c2cc(OC)c(C#N)cc2Cl)c2c(C#N)c[nH]c2n1	95575571	HKUOVWSDWHZGOB-UHFFFAOYSA-N	440.960	4.464	30	1	IIEF	
CC1=C(CC/C(C)=C/CCC2=CC[C@H](C3=CC(=O)O[C@H]3O)O[C@H]2O)C(C)(C)CCC1=O	238761262	IDFXBCDFVWCVMH-MMTPMIQASA-N	430.541	4.034	30	1	IIEF	
C=C[C@@]1(C)CC[C@H](/C=C\C=C/C(C)(C)O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O)C[C@@H]1C(=C)C	238781271	LYLYVDNCRXWQPN-LMORYKBVSA-N	448.600	4.089	30	1	IIEF	
CCOC(=O)C[C@@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587570556	JITAZOQLORCJMB-RDGATRHJSA-N	429.428	4.074	30	1	IIEF	
CN(C)CC(C)(C)CNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887231	GLIDCIBRLUXJNF-UHFFFAOYSA-N	447.410	4.099	30	1	IIEF	
C=CCc1cc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc(OC)c1O	963177527	JZVNYTNTESKYOZ-KDOFPFPSSA-N	441.833	4.490	30	1	IIEF	
COC(C/N=C(\S)Nc1c(Br)cc(Cl)cc1Br)OC	26669916	ASFJGPFYOKNXBQ-UHFFFAOYSA-N	432.565	4.182	30	1	IIEF	
CCOC(=O)C(=O)CC(=O)/C=C/c1cc(C(=O)c2ccccc2)cn1Cc1ccc(F)cc1	101704707	LGHUBSOSYZYECM-OUKQBFOZSA-N	447.462	4.011	30	1	IIEF	
N#CCOc1cc(F)ccc1-c1nccc2cc(S(=O)(=O)Nc3nccs3)ccc12	206110666	BQNDYQNBMYXSKB-UHFFFAOYSA-N	440.481	4.201	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)Nc2cccnc2)c1	587882464	BCHQZIPJZVLFHF-UHFFFAOYSA-N	438.314	4.351	30	1	IIEF	
CCOC(=O)c1cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2[nH]1	587889575	ZULSXUNYQGBMSD-UHFFFAOYSA-N	429.303	4.362	30	1	IIEF	
CC#CCn1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)cc2)c2c(N)ncnc21	1857592029	WHHQAURUTMYURR-UHFFFAOYSA-N	443.511	4.055	30	1	IIEF	
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O	2356417041	NWGKJDSIEKMTRX-KJBBBAAKSA-N	428.610	4.049	30	1	IIEF	
COc1cc([C@@H]2Oc3c(c(OC)cc(O)c3C(=O)C=Cc3ccccc3)C[C@@H]2O)ccc1O	2356645781	DOVZXLLTBZQJDB-OFVILXPXSA-N	448.471	4.048	30	1	IIEF	
CC[C@H](C)[C@H](C[C@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	34803175	ISTKWBSLHGAZTL-AEMJNJESSA-N	429.582	4.098	30	1	IIEF	
CC(C)C[C@H](N[C@H](c1ccc(Br)cc1)c1nccs1)C(=O)NC1(C#N)CC1	82110481	QIYDAZFLZBQJIM-DLBZAZTESA-N	447.402	4.172	30	1	IIEF	
C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(F)cc3)n2)C1	82139736	XGGQTFGSHCJYRL-HDICACEKSA-N	434.519	4.035	30	1	IIEF	
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]12O[C@H]1C[C@H](C)CN[C@H]1[C@H]2C	238756599	CLEXYFLHGFJONT-NTWFYATBSA-N	425.613	4.181	30	1	IIEF	
C=C(C)CCC[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	2356306217	HNQRMOJTAJJNGJ-BUYKCHLUSA-N	434.661	4.303	30	1	IIEF	
CN1CCN(c2ccc(-c3cccc([C@@H](Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1	13525727	MILUUTXLDNUOSK-HHHXNRCGSA-N	438.575	4.071	30	1	IIEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@@](=O)c2ccccc2)c(F)c1	13761124	HOPAKVCSWOPJNE-JGCGQSQUSA-N	445.519	4.177	30	1	IIEF	
CCCCCCCC(=O)NCCCc1nc2ccc(S(=O)(=O)NCCCC)cc2[nH]1	587227849	ANJRNKVHYQBHJK-UHFFFAOYSA-N	436.622	4.051	30	1	IIEF	
COc1cc2c(cc3c4c(cc5c(c42)OCO5)C(=O)N3CCC=O)c(OC)c1OC(C)C	27105530	VRRHYAKQUPOEOI-UHFFFAOYSA-N	437.448	4.075	30	1	IIEF	
COc1ccc2nc(-c3ccc(F)cc3)cc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@H]4C=NO)c2c1	253677835	FWDRGIBJBIBPJA-SHDWXSBVSA-N	435.499	4.253	30	1	IIEF	
COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)cc1	1857772235	ASZAWGVSVIPAKR-YIXHJXPBSA-N	443.455	4.279	30	1	IIEF	
C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1OC	2356823792	GOUURDSOZVLBEG-GZXLXPEGSA-N	436.589	4.451	30	1	IIEF	
CCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	44032134	YNGKHDGMHKHRLC-VDLPQLTJSA-N	432.642	4.064	30	1	IIEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br	103866561	GSJNVZRIJXEJIU-ONZPZFSWSA-N	436.302	4.448	30	1	IIEF	
N=C=C(C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1	169728502	AHHCYQWBHHMIGT-QHCPKHFHSA-N	443.459	4.333	30	1	IIEF	
CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(O)nc4cnc(C#N)cc43)CC2)[C@H]1c1ccccc1	1772575953	IFUCTYMQJOOUKG-WFXMLNOXSA-N	431.496	4.464	30	1	IIEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H]([C@H](O)CCO)C1	2356355087	RKXVNMIVGZEWHM-QLJCWTAQSA-N	443.672	4.477	30	1	IIEF	
CC=C(C)C(=O)Oc1cc(COC(=O)[C@H](C)CC)ccc1[C@@]1(COC(=O)C(C)C)CO1	2356420205	RVUJVHDHQZMWHT-VOIUYBSRSA-N	432.513	4.072	30	1	IIEF	
CC=C(C)C(=O)OCC=C(C)C(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@@]2(C)[C@@H]1C	2356660010	BFDFKFBPZSVMDC-DGCAOWEBSA-N	432.557	4.076	30	1	IIEF	
C=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@]2(C)[C@@H]1CC=C1C(=O)OC[C@@H]1OC(C)=O	2356781066	HQUZOQGUMKRRHU-YWBKUYDRSA-N	432.557	4.332	30	1	IIEF	
CC[C@H](C)[C@H](S)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	29549298	GCAAQVSJZSXZDY-ZHODDXKCSA-N	429.582	4.098	30	1	IIEF	
C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c3ccccc3nc-2c1O	101880632	ZXDVDLHEDBCUJS-UHFFFAOYSA-N	426.448	4.437	30	1	IIEF	
C=C(C)[C@H](O)CC/C(C)=C/Cc1c(OC)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12	136156630	PNSUKASXPDTEFK-ZUFYJRLNSA-N	426.465	4.278	30	1	IIEF	
CCN(CC)CCN1N=C(c2cc(OC)c(OC)c(OC)c2)CC2=C1CC(C)(C)CC2=O	169331922	OMDNMDZJZQWIIR-UHFFFAOYSA-N	443.588	4.107	30	1	IIEF	
C=CCC(C)(C)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1	587954249	LAWXFWXKHDDENP-UHFFFAOYSA-N	445.611	4.459	30	1	IIEF	
C=CCC1=C[C@]23C[C@H](Oc4cc5c(cc4CC=C)OCO5)C(C)(C)O[C@@]2(CC1=O)OCO3	2356828556	IIACIZCTMMXOQA-ZKMPZPQNSA-N	440.492	4.005	30	1	IIEF	
COc1ccc(Oc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)cc1	4238366	GVDKSQWXBMSFJS-UHFFFAOYSA-N	433.855	4.221	30	1	IIEF	
C=C1CCN([C@H](CC(C)C)C(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc21	13830695	LCEZFLVYZRWFJK-HSZRJFAPSA-N	440.609	4.258	30	1	IIEF	
C#Cc1ccc2cc(C(=O)NCCCCN3CCN(c4ccccc4OC)CC3)sc2c1	28604032	DTLXZNWCYSVXJZ-UHFFFAOYSA-N	447.604	4.223	30	1	IIEF	
CCC#CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1	82074540	BVHHYOQSSFVASP-OAQYLSRUSA-N	448.544	4.082	30	1	IIEF	
C[C@H]1C[C@@H](C)CN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3F)n2)C1	82151450	INNNLPLFQKXTMI-HDICACEKSA-N	434.519	4.035	30	1	IIEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2c(c4ccccc4n2C)C[C@@]3(OC)[C@H]1C5	100579534	GGPUEQWICZXJLV-CNVJREJJSA-N	428.532	4.013	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(c2ccccc2Br)N1	587680668	UYSSJBRLUFJHLD-BMLIUANNSA-N	427.111	4.327	30	1	IIEF	
C[C@H](Oc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O	587879737	HESGTAXINBMUSD-LBPRGKRZSA-N	440.710	4.209	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)cc(C(F)(F)F)c1	587891355	AAZNRZYJHTWBGI-UHFFFAOYSA-N	430.209	4.421	30	1	IIEF	
N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC(F)(F)F	587891726	MNEVGYURTZDHKA-UHFFFAOYSA-N	427.209	4.474	30	1	IIEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=CC[C@H](C)OC(=O)C(C)=CC)CC[C@@H]2[C@@H](O)C1=O	2356523321	NBNCHLXKJUATKJ-UOAMATKESA-N	446.584	4.321	30	1	IIEF	
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OCc3ccccc3)c1C2=O	40423693	IXLMMSVGPRNBCX-ZLOXQWCVSA-N	428.868	4.381	30	1	IIEF	
N#Cc1ccc2[nH]cc(CCCN(C3CCC3)[C@@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1	40937449	XPYIYGNESFLQAX-IBGZPJMESA-N	446.526	4.068	30	1	IIEF	in-vitro
N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3c(F)cccc3F)CC2)cc1	72185045	YDPUFILBTRXZID-DEOSSOPVSA-N	432.474	4.215	30	1	IIEF	
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5ccc(C)cc5)c4[C@]2(CCN3C)CC1=O	84688739	UDSYNNOETQKGRW-PBDKAQRYSA-N	433.548	4.200	30	1	IIEF	
N#Cc1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@H](O)[C@@H]2Cc2ccccc2)ccc1F	98083413	DIKLLMZRODYYHG-ZNZIZOMTSA-N	443.522	4.196	30	1	IIEF	
CC[C@@H](C)C(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@H](c3ccoc3)OC(=O)[C@]23O[C@H]3CCC(C)(C)C1=O	238750755	UQAHVIIBRSKKBV-ZVRZZMQISA-N	446.540	4.395	30	1	IIEF	
N#Cc1cc2nc(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)[nH]c2cc1C#N	587119625	ZYRLAKGQFPJLQR-UHFFFAOYSA-N	437.341	4.145	30	1	IIEF	
C[C@@H](Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl)C(=O)O	587881051	KJBMJDOFUFBJEI-GFCCVEGCSA-N	440.710	4.209	30	1	IIEF	
CN1CCCC[C@@H](c2cccc(Oc3cc([C@](C)(N)c4cncn4C)ccc3C#N)c2)C1=O	13523557	DXJRWWRZZPRGJB-NVQXNPDNSA-N	443.551	4.032	30	1	IIEF	
N#Cc1ccc(COCc2cncn2Cc2ccc(C#N)nc2)c(-c2ccc3c(c2)OCO3)c1	28371809	GJTWOVYXQPOIHN-UHFFFAOYSA-N	449.470	4.182	30	1	IIEF	
Clc1cc(-c2nc3sc4ccccc4n3c2/C=N/NC2=NCCN2)c(Cl)s1	73140095	NQVODTWQQHAQOK-GZIVZEMBSA-N	435.365	4.467	30	1	IIEF	
O=S(=O)(Nc1ccc2c(c1)/C(=N/O)c1ccccc1-2)c1cccc(Br)c1	102947564	ZHNDVKCPJRLARD-XUTLUUPISA-N	429.295	4.457	30	1	IIEF	
COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)nc1-c1cccc(C#N)c1	261173102	UGAKLDAGKOCKEN-IBGZPJMESA-N	435.867	4.228	30	1	IIEF	
N#Cc1nc(Cl)cc2[nH]c(-c3cc(Br)cn(Cc4ccccc4)c3=O)nc12	587006982	TYXRVQROEVUVSE-UHFFFAOYSA-N	440.688	4.122	30	1	IIEF	
CCCCS(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587896230	NBQNVQKDKPIIDZ-UHFFFAOYSA-N	438.376	4.278	30	1	IIEF	
CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2C(=O)c2ccc(F)cc2)[C@@H]1CO	95877673	CVLOLMCFIIDAKB-HRNNMHKYSA-N	441.506	4.378	30	1	IIEF	
COC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(CN(C)C)cc1)c1ccccc1	169721326	LSJAPABXQBDHRE-DRSALWLGSA-N	427.504	4.392	30	1	IIEF	
N#Cc1nc2nc(-c3cc4ccccc4n3CCOc3ccccc3Cl)[nH]c2nc1C#N	587064037	JYPDCLLSKUIVTO-UHFFFAOYSA-N	439.866	4.450	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C12CC2	587595117	OTVUHIFIZUJYJM-GTQUEGJOSA-N	448.475	4.016	30	1	IIEF	
CCOC(=O)c1cnc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2c1	587889027	QNFAFKPKDGUHPV-UHFFFAOYSA-N	441.314	4.429	30	1	IIEF	
COc1cccc2c3c(cnc12)CCN[C@]3(C)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1	963067057	MWVIQAFZFSRVQG-HHHXNRCGSA-N	444.384	4.260	30	1	IIEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(CC)cc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12	1857644831	UCZIGGQJUDRVJV-ULEZLKJNSA-N	438.520	4.324	30	1	IIEF	
CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@H]4C[C@H]4[C@]34CCC(=O)O4)[C@@H]21	2356330915	CPHJTSJQUQZOLJ-YZDWXGTJSA-N	426.578	4.484	30	1	IIEF	
COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)[C@@H](O)C2)cc1OC(C)C	38840856	CUYBGEBFJMZGJL-KZIRDTCISA-N	443.496	4.014	30	1	IIEF	
N#C/N=C1\N(CCCCCCOc2ccc(Cl)cc2)C(=O)CCN1c1ccncc1	100013773	UECLHLTVMZQOBK-ROMGYVFFSA-N	425.920	4.250	30	1	IIEF	
COc1ccc([C@@]2(CS(C)(=O)=O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963191122	GOZVFJHSDJAYKG-UIOOFZCWSA-N	446.572	4.106	30	1	IIEF	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(COC(=O)CCC(=O)O)[C@H]3CC[C@]12C	2356732065	VMHHHNZLSMMOOZ-CAHUPYANSA-N	430.541	4.112	30	1	IIEF	
COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)cc1	4238884	LWXSSQXKOLILKB-UHFFFAOYSA-N	433.855	4.221	30	1	IIEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C(=O)NC2CCCCC2)[C@@]13C(=O)O	100984817	QLQVPQVVTMLDNE-CFRKQWNBSA-N	427.585	4.360	30	1	IIEF	
CCC(=O)/C=C/C=C\[C@H](OC(C)=O)[C@@H](/C=C/C=C\C/C=C\CCCC(=O)OC)OC(C)=O	238745184	JPOQCKMIOBGSRK-TUNABNCUSA-N	446.540	4.343	30	1	IIEF	
CCOC(=O)/C=C\c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894475	LNFHVKHXYNCDOA-NTMALXAHSA-N	434.294	4.419	30	1	IIEF	
C=C(C)C(=O)Cc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O	1857576550	SEVKZAUEDODFTL-UHFFFAOYSA-N	436.460	4.479	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O	14727597	LFMQYXZSJKQEKQ-IBGZPJMESA-N	438.476	4.271	30	1	IIEF	biogenic,in-vitro
C=CCc1c2c(cc(C(=O)OC)c1C(=O)OC)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@H]1CC2	27525698	OPKJVTAEJNCUTL-OWAUWMPXSA-N	428.525	4.172	30	1	IIEF	
CC(=O)NC1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1	45365387	CGZJWCJQOOVDSV-HWKANZROSA-N	442.567	4.490	30	1	IIEF	
O/N=C(/c1ccc(Oc2cccc3cccnc23)nc1)N1CCN(c2ccccc2)CC1	72102202	ISYGGNDSKGCDNT-FVDSYPCUSA-N	425.492	4.380	30	1	IIEF	
CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OC(C)(C)C(=O)O)c1	73157996	RAERTZCDFOKEMZ-UHFFFAOYSA-N	438.904	4.305	30	1	IIEF	
COc1cc2ncc3c(c2cc1OCc1ccccc1)n(-c1ccc(C#N)cc1)c(=O)n3C	113415349	KCZICOGXDOARMX-UHFFFAOYSA-N	436.471	4.337	30	1	IIEF	
CC1=C[C@@H]2/C=C/C[C@H](C)[C@@H](O)[C@@H](C)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	238764089	OCBTZMPHBHPALF-KJLWOXIVSA-N	433.592	4.261	30	1	IIEF	
N#Cc1ccc(Cn2cncc2CN[C@H]2C(=O)N(c3ccccc3)CCc3ccccc32)cc1	603832	VLPFBBPLGMITHP-HHHXNRCGSA-N	447.542	4.223	30	1	IIEF	
N#Cc1ccc(CN2CC3(CCN(CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1	13743421	KPIUNSUKMFMRJQ-UHFFFAOYSA-N	432.499	4.208	30	1	IIEF	
COC(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(CN(C)C)cc1)c1ccccc1	169721327	LSJAPABXQBDHRE-ZQULZTDNSA-N	427.504	4.392	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]([C@H](F)C(=O)C(F)(F)F)(C(F)(F)F)N1	587702455	DUSXBJUUEJWRMD-UPIQZJOZSA-N	440.128	4.350	30	1	IIEF	
CCCCCCCCCCNS(=O)(=O)c1ccc(NC(=O)C(C)(C)O)c(Cl)c1	35960276	IXDDQBXMCLHQOR-UHFFFAOYSA-N	433.014	4.468	30	1	IIEF	
O=C1CNCC2=C1[C@@H](c1cccc(Oc3cc(Cl)cc(Cl)c3)c1)c1c[nH]nc1N2	118042674	RIUHYXHQUSQJED-IBGZPJMESA-N	427.291	4.493	30	1	IIEF	
CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C#N)c(C#N)cc2[nH]1	587140492	HDRQSPZSRGCUKK-LJQANCHMSA-N	445.907	4.164	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C=C(C)C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@@H]1OC(=O)C=C(C)C	2356428974	FFNBELJIFWAQPN-NGPPQQIHSA-N	430.541	4.401	30	1	IIEF	
CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)C(C)C)n(C)n1	103169583	SBUANIRVYPEWGJ-UHFFFAOYSA-N	430.508	4.471	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)c1C	587623484	IFSRVSSBUQMUTK-UHFFFAOYSA-N	426.274	4.467	30	1	IIEF	
CCOC(=O)C[C@@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587729385	CMGAENNGJDHPFC-ZSEKCTLFSA-N	431.305	4.191	30	1	IIEF	
COC(OC)c1cc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2o1	587888535	MQKPDZXEUACZKZ-UHFFFAOYSA-N	433.291	4.136	30	1	IIEF	
CCOC(=O)/C(=N/OCc1ccccc1)[C@@]1(C)c2cccc(Br)c2CCN1C	963279888	KPOFAZVKAQVRDN-JZBNPYPUSA-N	445.357	4.288	30	1	IIEF	
NC(=Nc1cccc(OC[C@@H]2NCC[C@H]2OCc2cccc(F)c2)c1)c1cccs1	1772630275	NERSBYIQVCXBJN-LEWJYISDSA-N	425.529	4.250	30	1	IIEF	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@]12C)[C@@]1(C)CCC(=NO)C[C@@H]1C[C@H]3O	2356306995	MAIZPBCSIQEGJZ-DQPFAXIMSA-N	435.605	4.006	30	1	IIEF	
CCCC(=O)O[C@@]1(C(=O)CS)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356584541	HOAKOHHSHOCDLI-GPWGXFKMSA-N	448.625	4.070	30	1	IIEF	
CSc1nnc([C@@H]2C[C@@H](S)CN2C(=O)Nc2ccc(F)cc2)n1-c1ccccc1	13443274	ZXKNXENWGSKSTK-SJORKVTESA-N	429.546	4.406	30	1	IIEF	
O=C(Nc1ccc([N+](=O)[O-])cc1)c1nn(-c2ccccc2)cc1/N=C/c1cccc(O)c1	45337055	KKSGIQSQQXBMCO-ZVHZXABRSA-N	427.420	4.489	30	1	IIEF	
Cc1c(Cc2ccccc2)nc(-c2cccc(/C=C/C(=O)NO)c2)n1[C@@H]1CCCN(C)C1	49089522	RQNHKLGJJUHCQN-YAOQVBECSA-N	430.552	4.235	30	1	IIEF	
COc1ccc2c([C@@H]3C4=C(C[C@@H](c5ccccc5)CC4=O)OC(=N)[C@@H]3C#N)cc(=O)oc2c1	169728474	KZSRVNDFJQFMNU-BQMFCVJUSA-N	440.455	4.433	30	1	IIEF	
COc1ccc2nc3c(c(NCCCNC4=CC(=O)c5ccccc5C4=O)c2c1)CCCC3	299832585	JWBMWBOHEJZYOV-UHFFFAOYSA-N	441.531	4.477	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)c1	587918475	SXPXSMJJLOGHEG-UHFFFAOYSA-N	443.956	4.011	30	1	IIEF	
C#CCOc1ccc(Br)cc1[C@H]1c2c(ccc(OC)c2OC)C[C@H](C)N1C	962634532	WCIHLGKACXRZRV-QKKBWIMNSA-N	430.342	4.444	30	1	IIEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(OC(C)(C)C(=C)C)C=C(C)[C@@H](O2)[C@@H]2OC(=O)C(=C)[C@@H]12	2356614037	FIWYGQHIJJUQBW-QNFRPBLGSA-N	428.525	4.335	30	1	IIEF	
COC(=O)[C@H](CC[C@@H]1C[C@H](OC)N(C(=O)OCc2ccccc2)C1)/N=C/c1ccccc1	6040573	GBRRITNADBFKAB-OJNLFSQSSA-N	438.524	4.059	30	1	IIEF	
N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2Cc2ccc4c(c2)OCO4)[C@@H](CO)N3)cc1	95877690	CHHUVIUHUIVLLM-WBWMCNGVSA-N	439.515	4.304	30	1	IIEF	
CC(C)(O)[C@H]1O[C@]2(O)CC[C@@]3(C)[C@@H](CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O	100829581	JFVYPWSFDLYZKB-YXECPCEGSA-N	435.564	4.162	30	1	IIEF	endogenous,in-man
CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\[C@H](CCC(=O)OC)OC(C)=O	136693719	QXSYLWTUKSQQCP-OWYPOVBESA-N	446.540	4.321	30	1	IIEF	
O=C(N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc2[nH]ccc2c1	1857547913	WBTIPOZLPLCMOI-NRFANRHFSA-N	439.393	4.229	30	1	IIEF	
COc1cccc(N=c2[nH]c(-c3cccnc3)nc3ccc(/N=C(\C)OC(C)=O)cc23)c1	1857751972	FFJHEOFLCXZBCM-CVKSISIWSA-N	427.464	4.479	30	1	IIEF	
CC(=O)O[C@H]1[C@@H]2O[C@@]2(C)[C@@H](O)CC=C(C)C[C@@H](OC(=O)C=Cc2ccccc2)[C@H]1C(C)C	2356688053	KDPPOEWKKZFUGO-ATKMGODPSA-N	442.552	4.074	30	1	IIEF	
C[C@@H]1CCCC[C@@H]2C(=O)C=C[C@@H](OC(=O)c3ccc(Br)cc3)[C@H]2CC(=O)O1	2356824721	GYAMSQCATFGLMX-JYYRGQEPSA-N	435.314	4.242	30	1	IIEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@@](=O)c2ccccc2C)cc1	13761130	MTMUKLFHGCASKC-YTTGMZPUSA-N	441.556	4.346	30	1	IIEF	
NC(N)=NC(=O)Cn1c(-c2cccc(Br)c2)ccc1-c1ccccc1Cl	29039645	JWDZGFHXXZOPNC-UHFFFAOYSA-N	431.721	4.038	30	1	IIEF	
C=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3c(C)noc3C)cc2s1	33507017	RUQKRDHUQIDXIQ-UHFFFAOYSA-N	432.527	4.158	30	1	IIEF	
COC(=O)c1conc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882370	WNINDURIEAGIMQ-UHFFFAOYSA-N	443.286	4.145	30	1	IIEF	
Cc1onc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c1C(=O)O	587883787	YEEFHHACHDEAQX-UHFFFAOYSA-N	443.286	4.365	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(I)c1	587895454	QOCCBCATPZLKJH-UHFFFAOYSA-N	444.099	4.308	30	1	IIEF	
C=C1C[C@@H](OC(=O)C2=C(C)OC2)[C@@H](C(C)C)[C@H]2[C@H]1C[C@H](OC(=O)/C(C)=C\C)[C@@H]2C(C)=O	40394125	WYABLCZFBNCHMK-XPCSIBJKSA-N	430.541	4.154	30	1	IIEF	
O=C1CNC(=S)N1N=C1C[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)C1	45355626	LXTJGEZBFLIMEE-QZTJIDSGSA-N	433.364	4.232	30	1	IIEF	
CN1C(=O)[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCc2ccccc2CC1	169700352	QKBGVPVPQUKGNV-LJAQVGFWSA-N	446.554	4.329	30	1	IIEF	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1	1857551965	DEFLQTCALFIEJY-RIDHCEEYSA-N	432.442	4.260	30	1	IIEF	
CC(C)S(=O)(=O)c1ccccc1N=c1[nH]c(Nc2ccc(C#N)c(F)c2)ncc1Cl	1857599523	QDVSZRDTMVAJJF-UHFFFAOYSA-N	445.907	4.232	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	299813117	VOKBOMKQXKLQSI-QWVQUDRCSA-N	438.520	4.198	30	1	IIEF	
N#Cc1ccc(Cl)c(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1	473089532	RHUNVKDQHRRINU-UHFFFAOYSA-N	430.899	4.107	30	1	IIEF	
CCCc1c(O)ccc2c1O[C@](C)(c1cc3c(o1)C(=O)C(Br)=CC3=O)CC2=O	587458045	FTRYHTLLCMCDPB-NRFANRHFSA-N	445.265	4.476	30	1	IIEF	
C=CCN(C)C(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1	100764702	XEEISPIUANSYFO-PGCGBBBBSA-N	435.568	4.133	30	1	IIEF	
CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)CC1	100811861	ANEFYSGBRXOCQZ-WRALFONMSA-N	440.609	4.248	30	1	IIEF	
C[C@@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)N(C)C(=O)OCC1c2ccccc2-c2ccccc21	587199918	QCRGVEZMWGTWOM-AWEZNQCLSA-N	449.474	4.038	30	1	IIEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4C(=O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@@]12CC[C@@H](C)CO2	2356566007	STBAMMXQHOOUEO-UMXFAJGOSA-N	442.596	4.072	30	1	IIEF	
CN(C)S(=O)(=O)c1c(C(F)(F)F)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626507	WDKUUXSVHDODBS-UHFFFAOYSA-N	428.276	4.475	30	1	IIEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)cc1Br	587892909	GEWBZMNIYDZLKY-UHFFFAOYSA-N	430.104	4.188	30	1	IIEF	
O=Cc1cc(Br)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896877	QYZPJJOEYZIWOJ-UHFFFAOYSA-N	431.138	4.340	30	1	IIEF	
Cc1ccc(CC[C@@]2(c3ccc(C#N)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1	963527747	QOABZTZVDXGGRB-HOFKKMOUSA-N	426.516	4.356	30	1	IIEF	
N#Cc1c(N2C(=O)c3ccccc3C2=O)c(C(=O)Nc2ccc(Cl)cc2)n2c1CCC2	45291272	HLZXWOVMJSPVES-UHFFFAOYSA-N	430.851	4.012	30	1	IIEF	
C=C(C)[C@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)/C=C/C[C@@H](C)OC(=O)/C(C)=C\C)[C@@H]2C)[C@@H](O)C1=O	238752826	NBNCHLXKJUATKJ-BWJPBOBSSA-N	446.584	4.321	30	1	IIEF	
N#C[C@H](F)[C@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962696006	JSSAXHAYIIGKAA-XYJFISCASA-N	430.760	4.202	30	1	IIEF	
C/C(=N\Nc1ccccc1)c1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1	1857540217	YEYCXWMKMMZERI-LFVJCYFKSA-N	433.489	4.430	30	1	IIEF	
C=C(C)C(=O)OCCN[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1	40568629	VKYJDMACQZOGLD-HHHXNRCGSA-N	426.516	4.253	30	1	IIEF	
CN(C)c1ccc(/C=N/c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1	40917734	SUONEQYNSQBHAT-SSDVNMTOSA-N	446.565	4.471	30	1	IIEF	
CO/N=C(/C(=O)OC)c1ccccc1COc1cc(-c2ccc(C(C)(C)C)cc2)nn1C	103207865	JNAFCTUBQUFERN-SLEBQGDGSA-N	435.524	4.487	30	1	IIEF	
CC(C)=CC[C@]12C[C@@H](C(C)(C)O)OC1=C(C[C@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	104378439	KXYBBCKZQBTXQB-LEHBWIKQSA-N	432.557	4.330	30	1	IIEF	endogenous,in-man
COC(=O)C1CC(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)C1	587883757	WNYYTRNAEBOCGD-UHFFFAOYSA-N	430.331	4.370	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])c(O)c1C(F)(F)F	587892857	ODEOAAMMBBXYMA-UHFFFAOYSA-N	447.196	4.336	30	1	IIEF	
N#Cc1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F	13782661	DIKLLMZRODYYHG-TWJOJJKGSA-N	443.522	4.196	30	1	IIEF	
CC(C)=CC[C@H](OC(=O)Cc1c[nH]c2ccccc12)C1=CC(=O)c2c(O)ccc(O)c2C1=O	28771368	KWEFSGAPTWOFSV-QFIPXVFZSA-N	445.471	4.395	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@]2(O)CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	86038606	JFVYPWSFDLYZKB-ZWFVWXAESA-N	435.564	4.162	30	1	IIEF	in-man
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	104072889	RVCOTPFPMOKECP-QWODIWHTSA-N	430.457	4.373	30	1	IIEF	
CN1CCC(Nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1	587886138	JIKXSAQPFKFCSN-UHFFFAOYSA-N	430.379	4.210	30	1	IIEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(C(=O)OC)cc1Br	587900921	WKSACJFLSSNNQP-UHFFFAOYSA-N	437.673	4.084	30	1	IIEF	
COc1ccc(C(=O)/C=C/c2ccc(OCCCN3C[C@@H](C)O[C@H](C)C3)c(OC)c2)cc1	1772612271	XWLRUOAWOQYIMG-HKRFBNATSA-N	439.552	4.478	30	1	IIEF	
N#C[C@H](c1cccnc1)N1CCN(C(=O)OCC(c2ccccc2)c2ccccc2)CC1	13729081	OVZIRBJNNGDJRT-RUZDIDTESA-N	426.520	4.233	30	1	IIEF	
CCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	14128226	ROUJNDVDSIPAEE-NFBKMPQASA-N	432.469	4.163	30	1	IIEF	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)nc2)[C@H]1c1ccc(C(F)(F)F)cc1	71315794	BVRDAKOMRYFLHT-GOSISDBHSA-N	434.414	4.024	30	1	IIEF	
N#C[C@H](c1ccc2c(c1)OCO2)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73351394	FDBCGCLFQZBTLF-LJQANCHMSA-N	429.863	4.482	30	1	IIEF	
N#CCN(CCN1CCNC1=O)Cc1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1	114591459	HLFMUUUYANESDV-UHFFFAOYSA-N	445.498	4.031	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)ccc1OC(F)(F)F	587892007	VLQLSFZIOFBFFG-UHFFFAOYSA-N	446.208	4.301	30	1	IIEF	
COc1ccccc1[C@]1(c2cccc(C#N)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963226334	LMTNJXJJDMTDRE-IGKIAQTJSA-N	435.483	4.006	30	1	IIEF	
CCCCCC=CC[C@]1(O)C=C(Cl)C(=O)[C@@H]1[C@@H](C=CCCCC(=O)OC)OC(C)=O	2356717236	LAWSLZINBLIPFW-NWSQWKLXSA-N	440.964	4.397	30	1	IIEF	
COc1ccc([C@@H]2C/C(=C3/C(=O)Oc4ccccc4C3=O)NN2c2ccccc2)cc1OC	104004500	MQSRHCSYKHWYTN-MOWYTJSFSA-N	442.471	4.216	30	3	IIEF	
O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCCc1ccccc1	35271699	DTXSHIHLPJTPHO-DEOSSOPVSA-N	432.520	4.282	30	1	IIEF	
C/C1=C\[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C	198804586	DUFROUYQIBXFJS-WMBVEYRISA-N	438.564	4.338	30	1	IIEF	in-vitro
C=C(C)C(=O)O[C@H]1C/C(C)=C/[C@@]2(OC(C)(C)C(=C)C)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@H]12	238784722	FIWYGQHIJJUQBW-GALCPFQHSA-N	428.525	4.335	30	1	IIEF	
COc1ccc(C(=O)/C=C/c2ccc(OCCCN3C[C@H](C)O[C@H](C)C3)c(OC)c2)cc1	1772612270	XWLRUOAWOQYIMG-CBYFQLEESA-N	439.552	4.478	30	1	IIEF	
O=[S@@](CC#Cc1cc2ccccc2cc1C#CCO)c1c(F)c(F)c(F)c(F)c1F	1857645217	AJWBTTJWXHCFCG-PMERELPUSA-N	434.385	4.038	30	1	IIEF	
CC(C)(C)/N=C(\N)c1ccc(N2CCCN(c3ccc(/C(N)=N/C(C)(C)C)cc3)CC2)cc1	25997514	DAFHSSHACDUCBK-UHFFFAOYSA-N	448.659	4.411	30	1	IIEF	
CNC(=O)[C@@H](OC)c1ccccc1CO/N=C(/SC)c1ccc(C(F)(F)F)cc1	103197937	QVDFEDGUGGXCMI-WWROZYCVSA-N	426.460	4.380	30	1	IIEF	
Cc1c([N+](=O)[O-])c(C(F)(F)F)nn1Cc1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587116795	DDYGIAJXZKVSHV-UHFFFAOYSA-N	444.242	4.092	30	1	IIEF	
N#CC[C@@]1(c2cccc3c2OCCO3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587334244	HTYUERATBBRZMH-RDGATRHJSA-N	431.419	4.471	30	1	IIEF	
C=CCN1C(=O)N(CC2CCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1	14907393	KCFMBKBBZJZMLP-XDZXDJIYSA-N	448.607	4.045	30	1	IIEF	
C=CCN(CCCN1C=Cc2cc(OC)c(OC)cc2CC1=O)CCOc1ccccc1	26469451	XJKAQONIJUXQTN-UHFFFAOYSA-N	436.552	4.016	30	1	IIEF	
CC/C=C\C/C=C\C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@H](/C=C\CCCC(=O)OC)OC(C)=O	33820519	NIDLGDABFKVBNX-HTGIGNFXSA-N	438.948	4.173	30	1	IIEF	
CC[C@@H](CO)[C@@H](O)C[C@@H](O)[C@H](C)CC[C@H](C)CCC[C@@]1(C)[C@H](CC)C(=O)C=C[C@]1(C)O	86053225	HDAGCVMZABLHLE-WFAUQQTMSA-N	440.665	4.262	30	1	IIEF	in-man
CC[C@@H](C)/C=C/[C@@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21CO	255284365	YFSKPUQNMUOHQF-QZBSFXLBSA-N	430.629	4.431	30	1	IIEF	
CCCCC(C)(C)[C@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N	13588839	YZTXIUCAYUNLHB-HXUWFJFHSA-N	426.952	4.355	30	1	IIEF	
C=C(C)C(=O)OCCN[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1	40568627	VKYJDMACQZOGLD-MHZLTWQESA-N	426.516	4.253	30	1	IIEF	
CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2cccc(F)c2)c(Cl)c1	66074301	CUIDTVVPKYFYEO-YCPBAFNGSA-N	430.827	4.268	30	1	IIEF	
N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccc(F)cc2)[C@@H](CO)N3)cc1	95878429	VNCYIMGISKVFKO-GPUOULLFSA-N	427.479	4.354	30	1	IIEF	
COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@](O)(Cc4ccccc4)C3)cc2)cc1	169341064	SNEGITRPAUGKIL-NDEPHWFRSA-N	425.528	4.305	30	1	IIEF	
C=C(C)CN1CC[C@]23[C@H]4OC5=C(OC)C=C[C@@H](C[C@H]1[C@]2(O)Cc1c4oc2ccccc12)[C@@H]53	195302736	RCYICKIQQUNNKK-GIDGTAFNSA-N	431.532	4.492	30	1	IIEF	
CC[Si](C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)c1ccc(O)cc1[C@@H](O)[C@H]3O)(CC)CC	195469898	SQERKVZQMBCPTK-XJSYSSTKSA-N	442.672	4.492	30	1	IIEF	
COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@@H]4c3ccccc3C(F)(F)F)cc12	1857551434	NFZWXCQYERVPEI-LJQANCHMSA-N	439.397	4.445	30	1	IIEF	
CCCC(=O)O[C@]1(C(=O)CS)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356584542	HOAKOHHSHOCDLI-SGEQRIHESA-N	448.625	4.070	30	1	IIEF	
COC(=O)[C@]1(C#N)CC(=O)N([C@H](c2ccccc2)[C@H](O)c2ccccc2)[C@@H]1c1ccccc1	206021427	GLSFSFXAUQZRPJ-BGBNXGLDSA-N	440.499	4.118	30	3	IIEF	
O=C(Nc1ccc(S(=O)(=O)O)cc1)[C@H](CS)Cc1ccc(-c2ccccc2)cc1	13449845	XWEQMEAELMZGFB-IBGZPJMESA-N	427.547	4.328	30	1	IIEF	
CC[C@@H](CO)[C@H](O)C[C@@H](O)[C@@H](C)CC[C@@H](C)CCC[C@@]1(C)[C@@H](CC)C(=O)C=C[C@@]1(C)O	14594714	HDAGCVMZABLHLE-SPGUKOCWSA-N	440.665	4.262	30	1	IIEF	endogenous,in-man
COc1ccc(Oc2nc(N[C@H](C)CC#N)nc(N(CCC#N)Cc3ccccc3)n2)cc1	82066500	ARWJIVQCJSMRMJ-GOSISDBHSA-N	443.511	4.307	30	1	IIEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	103992874	XCEUJICVEKNWOA-PMIVHWTLSA-N	428.441	4.331	30	1	IIEF	
O=C(CCCCCCNC(=O)c1ccc(N(c2ccccc2)c2cnccn2)cc1)NO	118352557	YYMDCXYOKFXTIY-UHFFFAOYSA-N	433.512	4.132	30	1	IIEF	
Cc1cc(C)c(C#N)c(SCc2n[nH]c3c2[C@H](c2ccc(F)cc2)[C@@H](C#N)C(=N)O3)n1	169691077	OTOHKFFGRXKVFN-SJLPKXTDSA-N	432.484	4.366	30	1	IIEF	
CC1(C)Cc2c(C#N)c(SCCc3cccc(F)c3)nc(N3CCOCC3)c2CO1	219269935	WIDJFCNSJNYJNN-UHFFFAOYSA-N	427.545	4.115	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587733047	NFZXHCLFBZQCBH-IBNJYYFUSA-N	431.305	4.069	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1N[C@@H]1CCCC[C@H]1O	587879662	YUWGJEHLXLPAPE-FGZHOGPDSA-N	431.363	4.419	30	1	IIEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC1CCOCC1	587882967	PXKOYBYHMDQAMG-UHFFFAOYSA-N	443.330	4.133	30	1	IIEF	
CCOC(=O)c1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2c1	587891107	NRZLPTZVFXGBKD-UHFFFAOYSA-N	429.303	4.133	30	1	IIEF	
Cc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1Br	587892131	LDYUCJMUCZSFJD-UHFFFAOYSA-N	444.131	4.496	30	1	IIEF	
COc1ccc(/C=C/C(=O)c2cc(Br)cc(C(=O)O)c2O)c(Cl)c1OC	66097186	LKZOVZNGMCAABP-HWKANZROSA-N	441.661	4.420	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2[nH]cc(Br)c12	587889572	ZSPZHNWGFZAAHL-UHFFFAOYSA-N	437.124	4.343	30	1	IIEF	
CN1CC(=O)N(C)c2cccc3ccc(cc23)Oc2cc(ccc2C#N)Cn2cncc2C1	3923909	ICFXMOZSPFIDAS-UHFFFAOYSA-N	437.503	4.157	30	1	IIEF	
CCCC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1	40764377	VKDDTXQJPLLFCH-JKSUJKDBSA-N	436.277	4.338	30	1	IIEF	
Cc1c(Nc2c(C#N)cncc2-c2cncc(CN3CCN(C)CC3)c2)ccc2[nH]ccc12	45245502	HNEPHSYDSCBQIV-UHFFFAOYSA-N	437.551	4.296	30	1	IIEF	
COc1cccc(-c2ccccc2[C@H]2[C@@H](CO)N(C(=O)Nc3ccc(F)cc3)[C@H]2C#N)c1	95664549	LMEXIGXUKZVXRQ-RBZQAINGSA-N	431.467	4.386	30	1	IIEF	
CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@H]1CO	95878522	DMOXRIFYDYXMLV-DNRSQYFGSA-N	444.579	4.441	30	1	IIEF	
O=S(=O)(/C=C/c1c(F)c(F)c(F)c(F)c1F)Nc1c(F)c(F)c(F)c(F)c1F	96908616	HEHHJEVKWGRCQT-OWOJBTEDSA-N	439.230	4.490	30	1	IIEF	
CN(C)Cc1cccc(/N=C(\c2ccccc2)[C@H]2C(=O)Nc3cc(C(=O)N(C)C)ccc32)c1	169729852	VDNUIDRDCANSTA-HELSZXIZSA-N	440.547	4.307	30	1	IIEF	
CC(C)C/C=C/[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21CO	255202029	CGOSTLVIKROWHP-NQLNLUKSSA-N	430.629	4.431	30	1	IIEF	
COC(=O)[C@H](CCC#N)[C@@]1(C(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21	587731094	HHYDKDVPALQOAF-TUXXCZFBSA-N	425.342	4.457	30	1	IIEF	
CCCCCCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	13472476	FITSVZFOIGFQQI-UVDDSOTQSA-N	446.484	4.043	30	1	IIEF	
O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)c2[nH]c(-c3cccnc3)nc21	26153327	UPJLKKVCNRNTRS-UHFFFAOYSA-N	429.661	4.176	30	1	IIEF	
CCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@H](/C=C\CCCC(=O)OC)OC(C)=O	33820520	LAWSLZINBLIPFW-WAALSUGPSA-N	440.964	4.397	30	1	IIEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1	82231178	OSEINERHBUGWFS-QUCZNJRTSA-N	441.524	4.028	30	1	IIEF	
C=CCc1cc(C(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)ccc1O	95584047	NDDVUQGPCWGKDG-UHFFFAOYSA-N	448.519	4.261	30	1	IIEF	
N#Cc1cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1C#N	586961916	UCNNLTQPSUQMSI-RTOPAQNCSA-N	431.521	4.001	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)([C@H]2CCN2C(=O)OC(C)(C)C)N1	587762992	WHKHIIYUSBMHOA-ASNKJTAVSA-N	438.341	4.241	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nccc(Br)c2n1	587889057	FBSFLKLDYFZQFR-UHFFFAOYSA-N	449.135	4.410	30	1	IIEF	
N#Cc1cccc2c([C@H]3N[C@H](C(=O)O)Cc4ccc(Oc5ccc(O)cc5)cc43)c[nH]c12	962931720	XWBQGRZLTDTOEK-UPVQGACJSA-N	425.444	4.226	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=CC(=O)[C@@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@H]2OC(=O)C(C)=CC	2356487339	XIVKBVGJMLTCKH-IDIZASBOSA-N	432.557	4.075	30	1	IIEF	
C=C1CC[C@H](C(C)C)[C@H]2[C@@H]1[C@H]1O[C@@H]2[C@@](C)(OC(=O)CCC)CC[C@@H](OC(C)=O)C(=C)[C@H]1O	2356497917	CYUQGWWABWBUCM-IEEQFHCWSA-N	448.600	4.353	30	1	IIEF	
COc1ccc2nc(C3(OC)C=CC(=NS(=O)(=O)c4ccc(C)cc4)C=C3)sc2c1	27620777	RZYMAXDSGSSNMP-UHFFFAOYSA-N	440.546	4.411	30	1	IIEF	
CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@H]2C(=O)OCCc1ccc(N=[N+]=[N-])cc1	36177073	OAYDMTVHPKDZQE-MLNNCEHLSA-N	434.496	4.422	30	1	IIEF	
Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCCCC3)ccc2[nH]1	72176222	QADLZNLIKZMUHL-UVHMKAGCSA-N	426.496	4.006	30	1	IIEF	
C#CCN1C(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21	587497113	KDCRCDKHKZOEQQ-HSZRJFAPSA-N	436.305	4.168	30	1	IIEF	
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(C)C	587881336	UIMUCGXIXXONPG-UHFFFAOYSA-N	434.319	4.278	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)N2CCCCC2)c1	587882527	DXDUSJZSNNXZRW-UHFFFAOYSA-N	429.347	4.330	30	1	IIEF	
CC(C)(C)n1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890428	GDZASVPBHUQJNM-UHFFFAOYSA-N	443.172	4.418	30	1	IIEF	
C=CCC[C@@H]1CN(Cc2ccc(OC)cc2)S(=O)(=O)c2c(cccc2N2CCCC2)O1	96021327	RDWLYXXJSGOBRY-OAQYLSRUSA-N	442.581	4.214	30	3	IIEF	
CC(C)C[C@H](N[C@@H](c1ccc(-c2cccc3[nH]cnc23)cc1)C(F)(F)F)C(=O)NCC#N	14971293	ZUKNHZTYEPUORP-FPOVZHCZSA-N	443.473	4.477	30	1	IIEF	
COc1ccc(-n2cnc3c(sc4ncnc(Nc5ccc(C#N)cc5)c43)c2=O)cc1	95561798	GHZJIVQVSFTJGW-UHFFFAOYSA-N	426.461	4.014	30	1	IIEF	
CCCCCC/C(S)=N/CC(=O)NC[C@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O	100664984	HRDSTLFKRWABMM-CFMMLKROSA-N	438.634	4.396	30	1	IIEF	
COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC	103866178	GOGLAWVMMPQWAY-DVSFFSCISA-N	429.513	4.338	30	1	IIEF	
N#Cc1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@H](O)[C@H]2Cc2ccccc2)c1	299847654	KVIQOVBLAYGLMI-CYXNTTPDSA-N	425.532	4.057	30	1	IIEF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C(C)(C)C)c(C#N)c2c1	587621262	RKVNGHJKHSYAEU-UHFFFAOYSA-N	428.470	4.055	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(c2ccc(Br)cc2)N1	587677570	HYYJNSQSDFNHSL-BMLIUANNSA-N	427.111	4.327	30	1	IIEF	
CC(C)(C)OC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887628	VVKWNHVDTAZSHP-UHFFFAOYSA-N	434.323	4.446	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@H](C)C[C@@H](OC(C)(C)C(=C)C)C=C(C)[C@H]2O	2356286847	AMHPTXTUWCEFQO-IGRQCVGHSA-N	446.584	4.439	30	1	IIEF	
Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccsc2)[C@@H](c2ccccc2)C1	29129019	DOBQBATWARGAHQ-HSZRJFAPSA-N	443.576	4.434	30	1	IIEF	
CCCCCCCC(=O)OCCCCCCC[C@H](CO[P@@](=O)(O)OC)NC(C)=O	36175933	ZNAKWFCDWMFXIQ-LJQANCHMSA-N	437.514	4.499	30	1	IIEF	
CCOC(=O)[C@]1([C@H](C#N)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332929	FAHWVUAOVRBMMB-WHSBFGAESA-N	445.446	4.499	30	1	IIEF	
CCOC(=O)C[C@@]1(c2cccc(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587574316	WZHDDMXYKPIRSK-RDGATRHJSA-N	429.428	4.074	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1N1CCC[C@H](N)C1	587880456	MQVNJVZLCNPXOT-NRFANRHFSA-N	444.406	4.248	30	1	IIEF	
Nc1nc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br	587881743	ZEVIRORCQMPZQQ-UHFFFAOYSA-N	447.547	4.097	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)c(C(=O)O)c1	587892199	BIEYPAZRIIOXDQ-UHFFFAOYSA-N	430.209	4.421	30	1	IIEF	
O=C1C=C(Cl)[C@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2ccccc21	962924204	WGJCKIKBHXYESU-OFVILXPXSA-N	447.874	4.346	30	1	IIEF	
C[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C/C(O)=N/C[C@@H]2CCCO2)C1=O	34864867	WEHUZBCBYUGMQM-QAPCUYQASA-N	425.916	4.048	30	1	IIEF	
CCCCCCCCC(=O)N1CCN([C@H](CC)c2nc3ccccc3c(=O)n2C)CC1	49709216	ANTQUTYLUVJNQE-JOCHJYFZSA-N	426.605	4.279	30	1	IIEF	
CC(C)CNc1nc(C#CCO)cn2c(-c3ccc(-c4cnc(C5CC5)[nH]4)cc3)cnc12	199085878	ARVIRXHDEZDSCW-UHFFFAOYSA-N	426.524	4.076	30	1	IIEF	
COc1ccc([C@H]2NCCS2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587899129	SRRIYUBPZOQLPA-NRFANRHFSA-N	435.376	4.047	30	1	IIEF	
O=C[C@@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587537970	CCMDFMKCYGGASY-RXVVDRJESA-N	425.234	4.211	30	1	IIEF	
COc1cc(C=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC(C)C	587878039	MQSLSDZSPMOULQ-UHFFFAOYSA-N	434.319	4.312	30	1	IIEF	
CC(C)c1nn(C)c2c1[C@@](CCCC1OCC(C)(C)CO1)(c1ccc(C#N)cc1)NCC2	962913161	BKMJZJXQFWWVID-AREMUKBSSA-N	436.600	4.374	30	1	IIEF	
CCCCCCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O	169366527	MAYZCMPFYBSQGF-ZFFYZDHPSA-N	427.670	4.221	30	1	IIEF	
C=CCN(C)CCN1C(=O)[C@@H](O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21	40818468	LENOIHWVGXSICW-SFTDATJTSA-N	432.973	4.007	30	1	IIEF	
CC(=O)O[C@H]1C[C@]2(C)[C@@H](CC[C@H]3O[C@@]32C)[C@@]2(C[C@@H](c3ccoc3)O[C@@H]2OC(C)=O)[C@@H]1C	102921903	VUPLMTRSSLQGTH-HRTLXDQJSA-N	432.513	4.162	30	1	IIEF	
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	238748783	SRHUJPJGKASGRN-PTMODEPLSA-N	440.536	4.485	30	1	IIEF	
CC1(C)OB(c2ncc([C@@H]3c4ccsc4CCN3Cc3ccco3)s2)OC1(C)C	962701203	CXPZLKPAMWOPFY-SFHVURJKSA-N	428.388	4.245	30	1	IIEF	
O=C1/C(=N\N=C\c2coc3ccccc3c2=O)c2ccccc2N1Cc1cccc(F)c1	1857537000	GJDFLXXIMJLAQD-YAMSDLRVSA-N	425.419	4.302	30	1	IIEF	
C=C(C)CCC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356306432	MCRKOLHFMSSLCG-PFXUIZMDSA-N	434.661	4.447	30	1	IIEF	
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5ccccc5C)c4[C@]2(CCN3C)CC1=O	84687852	KFXNOFGHTXRFSL-PBDKAQRYSA-N	433.548	4.200	30	1	IIEF	
N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2cnccc2Cl)c1	299868800	SIEMIPOWYQFRNR-UHFFFAOYSA-N	444.900	4.437	30	1	IIEF	
Nc1ccc(C(=O)C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893176	WEIZNXGFWHEMQB-UHFFFAOYSA-N	429.225	4.031	30	1	IIEF	
N#Cc1cccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)c3ccc4c(c3)CCO4)on2)c1	61905750	LPAOHWSSUQTETP-OAQYLSRUSA-N	442.475	4.101	30	3	IIEF	
N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3ccc(F)cc3F)CC2)cc1	72186325	KRGJTEZZIDDFHB-XMMPIXPASA-N	432.474	4.215	30	1	IIEF	
C/C=C(\C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@]54[C@H](C)NC)[C@@H]3CC[C@H]2C1=O	95911351	LVAFERHGCLNOLQ-RPOKZLQZSA-N	440.628	4.140	30	1	IIEF	biogenic,in-vitro
Nc1nn(Cc2ccc(Cl)cc2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587885556	ODXWZQAOXYMRKA-UHFFFAOYSA-N	447.753	4.184	30	1	IIEF	
Cc1nc(N)sc1Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587897560	JITSIRWIGXUBMQ-UHFFFAOYSA-N	444.387	4.642	30	1	IIEF	
CO/N=C(\COc1ccc(CNc2ccc(OCC(=O)O)c(F)c2)cc1)c1ccccc1	1857564241	YZYWGJNLGRWJND-HPNDGRJYSA-N	438.455	4.331	30	1	IIEF	
N#Cc1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(Cl)ccc2oc1=O	1857652896	GWDBFGGOEJNYQQ-UHFFFAOYSA-N	425.231	4.409	30	1	IIEF	
c1ccc2c(c1)N/C(=N\CCCCCN1CCN(c3ccc4ccccc4n3)CC1)CO2	26399991	AJJDVTHYWZXRCC-UHFFFAOYSA-N	429.568	4.430	30	1	IIEF	
CCCCCCC(=O)Oc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	73256865	HIDLSPPSGBLVJB-UYXZNNOOSA-N	441.568	4.188	30	1	IIEF	
N#C[C@H]1[C@@H](c2ccccc2/C=C/c2ccccc2)[C@@H](CO)N1S(=O)(=O)c1ccc(F)cc1	95667748	DKMNJECFBAVXOC-IFFDQHHNSA-N	448.519	4.037	30	1	IIEF	
N#Cc1nc(Cl)cc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc12	587064326	PWAMWNVPERRGMS-UHFFFAOYSA-N	426.263	4.044	30	1	IIEF	
COC1=C(OC)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O	587806428	ATFUFDHZJJLVTH-FIKIJFGZSA-N	432.289	4.067	30	1	IIEF	
CCOC(=O)/C(=N/OCc1ccccc1)[C@]1(C)c2cccc(Br)c2CCN1C	963279887	KPOFAZVKAQVRDN-ATHPHSJWSA-N	445.357	4.288	30	1	IIEF	
N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccncc4[nH]3)CC1)CC2	1857580267	NUKZXPIWGFJUOC-RXAXNXDRSA-N	427.552	4.172	30	1	IIEF	
CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]1[C@@H]1O[C@]1(C)CC[C@H]1[C@@H](C=C(C)C2=O)C1(C)C	2356545072	CLBNVMAQWXNMGF-CNDOMFPSSA-N	446.584	4.251	30	1	IIEF	
COc1cc(C/N=C(\O)Nc2nc([C@H](N)C3CCCCC3)cs2)cc(OC)c1OC	82083565	QHMACKQYWPECLT-GOSISDBHSA-N	434.562	4.275	30	3	IIEF	
C/C(=N\OC(C)C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4	29041262	ZZOUIAPNOGIDSZ-VFLNYLIXSA-N	427.508	4.213	30	1	IIEF	
O=C(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21	95877426	GEXYLDVBPIBCGI-QGUKFAFCSA-N	426.491	4.215	30	1	IIEF	
COc1ccc2nc3c(c(NCCNC4=CC(=O)c5ccccc5C4=O)c2c1)CCCC3	299838883	RKAZYMSLCDWTKC-UHFFFAOYSA-N	427.504	4.087	30	1	IIEF	
CCOc1cc(C=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1O	587876875	POGZKDGWRVVEBY-UHFFFAOYSA-N	440.710	4.274	30	1	IIEF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C(=O)[C@H]5O[C@]54[C@@H]3CC[C@@H]2C1	27628477	QYXGSOMVJVXJPR-UPUAVPHDSA-N	440.536	4.008	30	1	IIEF	
CCOc1ccc(Oc2cc(/C(=N/O)N3CCN(c4ccc(F)cc4)CC3)ccn2)cc1	72102889	LGVMYMHMFVSCLT-PNHLSOANSA-N	436.487	4.370	30	1	IIEF	
COc1ccc(Br)c2c1OC1=C(C(=O)CCC1)[C@@H]2n1nnc2ccccc21	299823474	DSKAXQJXSXFMKK-LJQANCHMSA-N	426.270	4.191	30	1	IIEF	
O=Cc1ccc(OC(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587891485	HIZKCARTMMMASK-UHFFFAOYSA-N	430.209	4.415	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(SC2CCOCC2)nc1	587895738	GLLPQIHNXJCRQP-UHFFFAOYSA-N	435.376	4.370	30	1	IIEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C(=CO)COC(=O)C(C)=CC)[C@@H]12	2356584996	ZQRNLWHPNUWPMN-NJYVYQBISA-N	430.497	4.024	30	1	IIEF	
C=C1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@H](C(C)C)[C@@H]2[C@@H]1C[C@H](OC(=O)C(C)=CC)[C@H]2C(C)=O	2356649454	MUOZMUCRIJJEQD-VDBABCNUSA-N	432.557	4.027	30	1	IIEF	
C=C[C@]1(C)CC[C@H](C=CC=CC(C)(C)O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2OC(C)=O)C[C@@H]1C(=C)C	2356669742	LYLYVDNCRXWQPN-JXLGDSHESA-N	448.600	4.089	30	1	IIEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@](=O)c2ccccc2C)cc1	13761131	MTMUKLFHGCASKC-JGCGQSQUSA-N	441.556	4.346	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	102660145	VOKBOMKQXKLQSI-DLAUITDISA-N	438.520	4.198	30	1	IIEF	
C#CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)C1=O	299867965	YYWQQLFVTZWIPL-WQRHYEAKSA-N	426.881	4.027	30	1	IIEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(COC(C)=O)c(C=O)c1O2	2356334921	PNBXBCWKUQPMIY-KZKYLIHBSA-N	428.525	4.095	30	1	IIEF	
CC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@@H]1CC(=O)[C@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@@]3(C)CC[C@@H]12	2356768793	WLKZRTPUMRBWMX-WTWGGKRGSA-N	438.520	4.198	30	1	IIEF	
CC1(C)C=Cc2c(O)c3c(c([C@H](O)[C@@H]4OC4(C)C)c2O1)O[C@H](c1ccc(O)cc1)CC3=O	59776626	XEUUWHJBYVEMMA-GRWTVWFQSA-N	438.476	4.199	30	1	IIEF	biogenic
COc1ccc(C[C@@H](OC(=O)/C=C/c2ccc(-c3ccccc3)cc2)C(=O)NO)cc1OC	95587527	HSZLGWCHNPBVDM-CJLLUPFQSA-N	447.487	4.044	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(OC)c(OC)c12	102820309	JOCCKKDLTYQTDV-ODLFYWEKSA-N	427.428	4.034	30	1	IIEF	
C=C(C)[C@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)/C=C/[C@@H](CC)OC(=O)/C(C)=C\C)[C@@H]2C)[C@@H](O)C1=O	238733167	MAHUUZUJVGCQBM-ZPDJQPSPSA-N	446.584	4.321	30	1	IIEF	
COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OCCCCCC(=O)NO	473159181	WZMJQIBTMYCAFR-UHFFFAOYSA-N	430.892	4.480	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC#N)nc2-c2ccncc2)N1	587767325	YDTHELOURIODMW-LRTDBIEQSA-N	440.320	4.384	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(I)c(=O)c2c1	587918001	XFHNBTOLNIQMMK-UHFFFAOYSA-N	435.648	4.195	30	1	IIEF	
CC(=O)c1ccc2c(c1)[C@]1([C@H](C#N)CCC1(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962617864	CTQDBJDJUPCKCI-KDLAUNOPSA-N	426.513	4.291	30	1	IIEF	
COc1cccc(CC[C@@]2(c3ccccc3C#N)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1	963473708	SNPFUYSUYWGJSH-IGKIAQTJSA-N	442.515	4.056	30	1	IIEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]23C)O[C@@]12CC[C@@H](C)CN2	2356409390	HMPQLCNIGOHFAE-FKANYRPFSA-N	427.629	4.466	30	1	IIEF	
CC1=C[C@@H]2C=CC[C@H](C)[C@H](O)[C@H](C)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C	2356420804	OCBTZMPHBHPALF-FGRKTAPFSA-N	433.592	4.261	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)c(C=CC(C)C)c2c(c1O)C(=O)C[C@H](c1ccc(O)c(O)c1)O2	2356483948	FAUBWJZFUIHBLR-WIYYLYMNSA-N	440.492	4.364	30	1	IIEF	
C=C1CCCC(C)(C)[C@@H]1CC[C@@]1(C)c2c(O)cc3c(c2O[C@H]1CO)C(=O)C=C(OC)C3=O	2356615419	FOTKGFOGIIZYTA-MKVPFSFESA-N	440.536	4.475	30	1	IIEF	
CC1=C2CCc3cc(C(=O)Oc4ccc(C(=O)NC(C)(C)C)cc4)ccc3N2CCC1=O	28352987	PGSOVLHAXMFDCD-UHFFFAOYSA-N	432.520	4.434	30	1	IIEF	
N/C(=N\C(=O)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)NCCCc1c[nH]cn1	40893470	QVNIEBVJHOQXJI-UHFFFAOYSA-N	444.366	4.302	30	1	IIEF	
CC(C)CN(C)C(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1-c1ccc(C#N)cc1	82160019	FGLNYPCJEGFKDL-UHFFFAOYSA-N	443.507	4.084	30	1	IIEF	
CO/N=C(\c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1	100619125	CIDXCBHNRLBKCE-MNWVUJSUSA-N	427.508	4.006	30	1	IIEF	
CCOC(=O)c1c(C)nn(-c2ccccc2)c1OCCCOc1nc(C)cc(C)c1C#N	103217689	JGIRDPTXEJHRDJ-UHFFFAOYSA-N	434.496	4.089	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)[C@H](C)CC)[C@@H]1[C@H]2OC(=O)CC(C)C	140019932	SAOVQSPISBNRKK-YGSMMKGCSA-N	434.573	4.458	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc3c(o2)CCNC3)cc1	587883640	QGZFQSACEHGNHL-UHFFFAOYSA-N	440.330	4.005	30	1	IIEF	
C[C@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(F)c(-c2cc(Cl)ccc2C#N)cc1=O	1772648939	BFAOKCDIFBZLTD-GFCCVEGCSA-N	439.830	4.077	30	1	IIEF	
N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(-c4ccno4)cc3)cc2)CCCCC1	13676360	IEMWVIHJZPIGLR-UHFFFAOYSA-N	428.492	4.081	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)cc2occ(-c3cc4c(cc3O)OC(C)(C)C=C4)c(=O)c2c1O	14558349	TVBQFTZUDRGVLA-QGZVFWFLSA-N	436.460	4.241	30	1	IIEF	biogenic
CCCCCCCCCCCCCCCCC(=O)COC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO	44118139	SQHDTDNSJMHYOQ-RBBKRZOGSA-N	442.593	4.492	30	1	IIEF	
O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	95874509	DOLYNPQUDYQKRG-ZNZIZOMTSA-N	447.554	4.044	30	1	IIEF	
CN(C)C(=O)c1cc2ccc(Nc3nccc(-c4cc(C(C)(C)C#N)ccn4)n3)cc2[nH]1	145306256	BYKFLOIAWBIQEH-UHFFFAOYSA-N	425.496	4.266	30	1	IIEF	
CCCNC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl	587881047	KDCYXEXBUBEEHR-UHFFFAOYSA-N	437.754	4.497	30	1	IIEF	
CC1(C#N)CCN(c2c(C(=O)N3CCC(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1	1857641168	SSSZCACYCPCWIL-UHFFFAOYSA-N	448.542	4.335	30	1	IIEF	
CCOc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2	1857645046	ZZKACPBUEUXSID-GOSISDBHSA-N	431.439	4.034	30	1	IIEF	
C[C@@H]1SC2=NC3=C(c4ccccc4C3=O)[C@@H](c3ccc(Br)cc3)N2C1=O	1626652	SBLIENYMLFEZBF-DYZYQPBXSA-N	425.307	4.431	30	1	IIEF	
C=C1CCN([C@H](Cc2ccccc2)C(=O)NCc2ccccc2)S(=O)(=O)c2ccccc21	13830599	ZOHHECRIWFWAMO-XMMPIXPASA-N	446.572	4.022	30	1	IIEF	
COc1ccc(NC(=O)N2CCCN(c3nc4c(C)c(C)ccc4cc3C#N)CC2)cc1	40011581	ZLTYTPVFUJIGSD-UHFFFAOYSA-N	429.524	4.476	30	1	IIEF	
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5ccc(F)cc5)c4[C@]2(CCN3C)CC1=O	84687530	YKMCDRJVHXKYMH-BVFVYWQFSA-N	437.511	4.031	30	1	IIEF	
O=C(c1ccc(F)cc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@H]21	95878775	UGTAUZFIGPKEPI-BYXVTNLJSA-N	444.481	4.354	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)nc2ncccc12	587889750	XDLBQLOIMXSKDB-UHFFFAOYSA-N	449.135	4.410	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)csc1C(=O)O	587896876	QYSOIUAVIPPXFQ-UHFFFAOYSA-N	447.137	4.226	30	1	IIEF	
O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)OCCCS)C1Cc2ccccc2C1	13586985	UOSWESUXIRNRFM-XMMPIXPASA-N	433.573	4.145	30	1	IIEF	
COc1cc(Nc2cc(C#N)cn(Cc3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1	59150813	NOFNUDXLUYLHBS-UHFFFAOYSA-N	429.455	4.154	30	1	IIEF	
O=C(c1ccccc1F)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccccc3)ccc1N[C@H]2CO	95877424	GEXYLDVBPIBCGI-MZBJOSPHSA-N	426.491	4.215	30	1	IIEF	
C#CCOc1ccccc1[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N	963162581	XURGYTLTJHDBNN-AREMUKBSSA-N	442.515	4.086	30	1	IIEF	
CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@@](C)(CCCC(C)(C)O)[C@@H]1C=COC(=O)C=C(C)C	2356727037	FETXKYCZYPJEEX-BPYKYCOYSA-N	434.573	4.060	30	1	IIEF	
Cc1c(Cl)cccc1/N=C(\S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	3310317	IJCKTTMMRANWLQ-UHFFFAOYSA-N	433.946	4.269	30	3	IIEF	
C[C@]12CC(C(F)(F)F)=NN1C(N)=N/C2=N\c1ccc(Br)c(C(F)(F)F)c1	28821116	IYUNEWBEIPQKOL-GFCCVEGCSA-N	442.161	4.209	30	1	IIEF	
COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2NCc2ccccc2)c1	95582826	JJDCPSKVTNYCBA-OAQYLSRUSA-N	437.503	4.174	30	1	IIEF	
N#Cc1cccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)c1	299829654	HUZHDIMPCRYRHN-RRPUWOKSSA-N	427.552	4.113	30	1	IIEF	
N#Cc1nc(Cl)cc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12	586960776	OLWLVNXPXKUARK-KKXDTOCCSA-N	441.944	4.177	30	1	IIEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1NCc1ccccc1	587887216	FVZLGSWEEPICTB-UHFFFAOYSA-N	439.346	4.293	30	1	IIEF	
N#Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1N1CCSCC1	587899170	VFNKLPSYBXZWOH-UHFFFAOYSA-N	444.387	4.129	30	1	IIEF	
O=C(/C=C/c1ccc(O)c(O)c1)CCc1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1	1772584522	RLQLOHYXWAOVPL-YIXHJXPBSA-N	432.432	4.473	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O[C@H](C(=O)OCC)c1ccccc1)C(C)=CCC[C@@]1(C)O[C@@H]21	1857627658	SIJOMZBSBXQMFT-JACXQYEBSA-N	426.509	4.062	30	1	IIEF	
Cc1ccccc1-c1cc([C@](O)(C#Cc2ccc(C#N)cc2)c2cncn2C)ccc1C#N	13488779	DUORQQSLNAGSSQ-MUUNZHRXSA-N	428.495	4.426	30	1	IIEF	
C[C@H]1CN(c2nc(SCCc3cccnc3)c(C#N)c3c2COC(C)(C)C3)C[C@@H](C)O1	219411569	MERFCYNSVRDEON-CALCHBBNSA-N	438.597	4.148	30	1	IIEF	
Cc1nc([N+](=O)[O-])cn1C/C(=N/OC(=O)c1ccccc1)c1ccc(Br)cc1	1857645334	LNEXMZBRHJPNOP-XLNRJJMWSA-N	443.257	4.124	30	1	IIEF	
CSCC[C@H](NC(=O)c1ccc(C#Cc2cccnc2)cc1-c1ccccc1C)C(=O)O	27842324	KJOXPCYQYCFTOG-DEOSSOPVSA-N	444.556	4.393	30	1	IIEF	
C[C@H]1NCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N(C)C1=O	29484636	SGTLQNSIWNWVHS-QGZVFWFLSA-N	437.503	4.203	30	1	IIEF	
COc1cc([C@H]2O[C@@]3(c4cc(OC)c(OC)c(OC)c4)O[C@@]3(C)[C@@H]2C)cc(OC)c1OC	95561743	VPWGVHVPLFYMJZ-POAYHSMPSA-N	446.496	4.088	30	1	IIEF	
C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cc(F)ccc2OC)(c2ccccc2)CC1	253693149	VTCKMYVOLGVXOP-IHRKKFBRSA-N	440.515	4.357	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587731990	JZTOFLWKUFJGBA-PCMMCCAGSA-N	431.305	4.069	30	1	IIEF	
O=C(C#Cc1ccccc1)N/C=C/C[C@H]1C[C@@H](O)CCC=CCc2cccc(F)c2C(=O)O1	1857627367	LRJFAYPCXTUVGN-OQKRMEJJSA-N	447.506	4.066	30	1	IIEF	
C/C(=C\Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)CC[C@H](O)C(C)(C)O	34479228	WITPWPNGSBUCIY-LVJMZARLSA-N	426.509	4.100	30	1	IIEF	
CN(c1ccc([C@](O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	84688079	DHNCBPDODFIQEF-JOCHJYFZSA-N	445.462	4.313	30	1	IIEF	
C#Cc1cccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CN(C)C4CC4)cc23)c1	473121289	GULNNJGIWQDXHX-JXMROGBWSA-N	441.535	4.342	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587733046	NFZXHCLFBZQCBH-GTXQTCRKSA-N	431.305	4.069	30	1	IIEF	
CCCC[C@H](C)/C=C(C)/C=C/C(=O)O[C@@]1(C)C(=O)C=C2C=C(/C=C/C(=O)O)OC=C2C1=O	1857570920	XCFMPTYVQWJJBD-FYLQWCGKSA-N	440.492	4.134	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](OC(=O)CCCCC)C1=CCOC1=O	28956275	DYCJVCVWQNHRAI-ZOYCBLEFSA-N	448.600	4.094	30	1	IIEF	
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)NC2CCCCC2)[C@@]13C(=O)O	195033435	QLQVPQVVTMLDNE-LSTYTIFMSA-N	427.585	4.360	30	1	IIEF	
Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n1	473107462	IYPIUBOMZWZTRA-UHFFFAOYSA-N	435.465	4.396	30	1	IIEF	
CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587734630	RXBWDPSHQBPGLF-JRQSSSKMSA-N	431.305	4.188	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(N)c(Br)c1N	587899318	BACBQAAYVIPTGK-UHFFFAOYSA-N	430.527	4.438	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	2356706163	VOKBOMKQXKLQSI-BGGFYFLYSA-N	438.520	4.198	30	1	IIEF	
C[C@@H](/C(O)=N/[C@H](C)c1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	2109891	AFZQGJCVAKLESL-ITNZAGEZSA-N	430.508	4.310	30	1	IIEF	
N#CCC1=NN=C(c2ccc([N+](=O)[O-])cc2)[C@H](CC(=O)c2ccc(Br)cc2)O1	71315816	XNPLQQHYZFTYTQ-KRWDZBQOSA-N	441.241	4.045	30	1	IIEF	
CC(C)(C)OC(=O)N1CC[C@H](c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)C1	587623446	HLHOVKPVBOWQCU-JTQLQIEISA-N	430.306	4.403	30	1	IIEF	
O=C(O)CSCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894508	MUNKNAJWKLXQMG-UHFFFAOYSA-N	440.323	4.161	30	1	IIEF	
N#C[C@H](c1nc2ccccc2s1)[C@@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F	962708794	KVQDVNGNYKILDJ-YLQAJVPDSA-N	435.402	4.402	30	1	IIEF	
CCC(=O)Nc1cccc(CN(C(=O)CCCCCC(=O)NO)c2ccccc2OC)c1	1857572734	APYPPROMLCBNIC-UHFFFAOYSA-N	441.528	4.033	30	1	IIEF	
CC(C)S(=O)(=O)c1ccccc1N=c1[nH]c(Nc2ccccc2C#N)ncc1Cl	1857573338	ZQOYGKDKSWLLRQ-UHFFFAOYSA-N	427.917	4.093	30	1	IIEF	
CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](COC(C)=O)CC[C@@H]2[C@]1(C)C(=O)C1=C(O)C(=CC)NC1=O	2356342743	FZMNHTGGVSHQIJ-AVLLIGDDSA-N	427.541	4.155	30	1	IIEF	
O=C(CC1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1)Nc1ccc(O)cc1	34298621	ZZYPNFRQRIAOSY-UHFFFAOYSA-N	439.515	4.068	30	1	IIEF	
CCCCCCNC(=O)Nc1cc(/C=C/C(=O)NO)ccc1SCCN(CC)CC	96939265	YJHSAHHMMJUJQA-ACCUITESSA-N	436.622	4.341	30	1	IIEF	
N#Cc1cc(Cl)cc(Oc2c(CCOc3ccncc3)c[nH]c(=O)c2Br)c1	140168765	WCSMOQVSVRBZII-UHFFFAOYSA-N	446.688	4.471	30	1	IIEF	
N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3nc4ccccc4[nH]3)CC1)CC2	473133406	ZRFGSNXTJQTOGM-LBZQVFOQSA-N	427.552	4.172	30	1	IIEF	
CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)NC(C)C	587880012	BHTBJUZXUKTQGM-UHFFFAOYSA-N	447.362	4.241	30	1	IIEF	
O=C1/C(=N\N=C\c2coc3cc(O)ccc3c2=O)c2ccccc2N1Cc1ccc(F)cc1	1857538011	ZYVBQDDKGAOMQD-WGJNSXDQSA-N	441.418	4.008	30	1	IIEF	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)sc2c1[C@H](C)CCC2	28565305	BNHHZXJJNKNZKJ-CYBMUJFWSA-N	436.555	4.388	30	1	IIEF	
COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@@H](OC(C)=O)C2)cc1Cl	38733529	INUHXKDFXPCFGA-SFHVURJKSA-N	446.883	4.190	30	1	IIEF	
O=[N+]([O-])c1ccc(/N=C(\O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c([N+](=O)[O-])c1	68573636	OMKFICFTQNAKNW-UHFFFAOYSA-N	444.166	4.064	30	1	IIEF	biogenic
CC1(C)O[C@@]23CC[C@@H]1[C@](N)(CCCO)[C@H]2C#CCc1cc(O)ccc1C[C@@H]1CCC[C@H]3C1	85543196	RDAYGVRACNSMFC-FAYKYNDKSA-N	437.624	4.344	30	1	IIEF	biogenic,in-vitro
CC1=C2[C@H]3OC(=O)[C@@]4(CC(c5ccc(Br)cc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O	96906658	CEKSESOYUQCUEG-MBKCZMESSA-N	442.309	4.109	30	1	IIEF	
COc1cc(/C=N/N=c2\scc(-c3cc(O)ccc3O)n2-c2ccccc2)ccc1O	103187154	ZRCIVAWEYXRGNM-NFRIGNNNSA-N	433.489	4.266	30	1	IIEF	
Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@@H](C)O)ccc(C#N)c1C(F)(F)F	115974184	FCGKIKKWJRLKLX-KZULUSFZSA-N	427.386	4.341	30	1	IIEF	
CC(C)(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1)[C@@H](O)C(F)(F)F	221848781	KZDYCWOHUSQCAJ-ASUYLVSUSA-N	449.477	4.181	30	1	IIEF	
CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Cl)nc(C#N)c2[nH]1	587053367	DFQFKXMBUVOQJJ-OAHLLOKOSA-N	433.255	4.172	30	1	IIEF	
CC(C)(C)NC(=O)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882804	MXBYDRAUUNZCIC-UHFFFAOYSA-N	431.363	4.161	30	1	IIEF	
CN(C)CCN1C(=O)c2cccc3cc(C#Cc4cccc(C(F)(F)F)c4)cc(c23)C1=O	1772641951	JURBJRBAAKQQHQ-UHFFFAOYSA-N	436.433	4.416	30	1	IIEF	
CC1(C)O[C@@]23CC[C@H]1[C@@](N)(CCCO)[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1	2356531167	RDAYGVRACNSMFC-BXUHJIQLSA-N	437.624	4.344	30	1	IIEF	
CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32CO)[C@@H]2C[C@@H](O)C(C(C)=O)=C[C@]21C	2356804190	XRXUHMYCVQOMET-YNCUZFPXSA-N	446.628	4.446	30	1	IIEF	
C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]23)[C@](C)(OC(C)=O)CC[C@H]1OC	2356823794	GOUURDSOZVLBEG-VBPQTNCBSA-N	436.589	4.451	30	1	IIEF	
Cc1cc(C)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C#N)c1C	13560325	YMSLHGRGMAOKEC-UHFFFAOYSA-N	444.538	4.203	30	1	IIEF	
C#CCCCOc1ccc(OC)cc1CCNC(=S)Nc1ccc(Br)cn1	40391069	OHDRZXZUBJYHNL-UHFFFAOYSA-N	448.386	4.174	30	1	IIEF	
COc1ccc2nc(-c3ccc(F)cc3)cc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4/C=N\O)c2c1	45338330	FWDRGIBJBIBPJA-PVICDXOPSA-N	435.499	4.253	30	1	IIEF	
CC(C)(C)c1ccc(CCC(=S)NCc2cc(F)c(NS(C)(=O)=O)c(C#N)c2)cc1	45339793	KTWJHZQUVNTNOU-UHFFFAOYSA-N	447.601	4.416	30	1	IIEF	
COCCO/C(O)=C1/C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1	104072458	GDRRPZHEHMFBOK-LBMWUGKUSA-N	427.497	4.107	30	1	IIEF	
N#Cc1ccc2nc(NC3CCC3)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)nc2c1	144268229	OREWLCOQKKFZFI-UHFFFAOYSA-N	446.942	4.082	30	1	IIEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5C[C@@H]4[C@H]3C(=C)C[C@@]21CC	587560709	JCIHDZQFJBEOGY-OTQFXPLRSA-N	443.547	4.149	30	1	IIEF	
CC(C)(C)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)n1	587890504	KCZMYGNSYWZVQW-UHFFFAOYSA-N	443.172	4.418	30	1	IIEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC[C@H](C)O)[C@H]2C	2356809844	ATQYMCSJOQYZFJ-FPUNLMEJSA-N	428.569	4.226	30	1	IIEF	
COc1cccc(-c2cc(C#N)ccc2C#C[C@@](O)(c2ccc(C#N)cc2)c2cncn2C)c1	13488760	XWDXWBALIUAPLO-MUUNZHRXSA-N	444.494	4.127	30	1	IIEF	
COc1ccc(-n2nc(C#C[C@H](C(C)C)N(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1	28022820	KPUGFSWFSAUDGJ-OAQYLSRUSA-N	438.915	4.347	30	1	IIEF	
NC(N)=NC(=O)Cn1c(-c2ccc(OCc3ccccc3)cc2)ccc1-c1cccc(F)c1	29039721	QIGAPYOLHNQWFE-UHFFFAOYSA-N	442.494	4.340	30	1	IIEF	
C=CCN(C)c1ccnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12	71281793	UBKLKAVCOFMUAX-UHFFFAOYSA-N	427.327	4.380	30	1	IIEF	
O=C1C2=C(C(=O)c3ccccc31)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)N1CCC[C@@H]21	73295724	KOBVAOKRAXQZDQ-MUAVYFROSA-N	446.506	4.283	30	1	IIEF	
COc1ccc(-c2nn(-c3nc4ccccc4s3)c(O)c2/C=N/C[C@H]2CCCO2)cc1	103541667	XHZUHMDXPVBXMU-PTZPRWATSA-N	434.521	4.461	30	1	IIEF	
COC1=C(OC)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O	587813114	TUIIUAJPVZFJDC-MQJDWESPSA-N	432.289	4.067	30	1	IIEF	
O=Cc1cccc(Oc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)c1	587887196	FIMRREHITQRNGY-UHFFFAOYSA-N	440.286	4.099	30	1	IIEF	
CCCN(CCCCOc1ccc2c(/C=N/O)cnn2c1)[C@H]1CCc2c(O)cccc2C1	1772642682	HBUKKEFQANLSNF-XLKFHUSGSA-N	436.556	4.277	30	1	IIEF	
C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)ccc(C(=O)C[C@@H](O)c2ccc(O)cc2)c1O	1857654952	GKHNYUTUXQWYDQ-KXZWOKJUSA-N	426.509	4.316	30	1	IIEF	
CC(C)Oc1cccc(-c2ccc3c(NC(=O)c4ccc(C(=O)NO)cc4)n[nH]c3c2)c1	1857755109	DUHSLAAOOZQZPQ-UHFFFAOYSA-N	430.464	4.388	30	1	IIEF	
N#Cc1ccc2[nH]cc(CCCN(C3CCC3)[C@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1	40937447	XPYIYGNESFLQAX-LJQANCHMSA-N	446.526	4.068	30	1	IIEF	in-vitro
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1c(F)cccc1F)=CCC[C@@]1(C)O[C@@H]21	1857550418	SCYXNDVMMWYHDG-KQMXVYQSSA-N	430.447	4.277	30	1	IIEF	
C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)cc(F)c2F)NC(=N)S[C@@]2(C#N)C[C@H]21	1857569902	CFDRQUYOOKQSFL-GDIGMMSISA-N	433.871	4.034	30	1	IIEF	
C=CCSc1nnc2c(n1)O[C@H](c1ccncc1)Nc1ccc(Br)cc1-2	2470561	AQPPKRKTWCDWJB-MRXNPFEDSA-N	428.315	4.477	30	1	IIEF	
C=C(CO)[C@@H]1C[C@@]2(C)C(=C[C@H]1O)[C@H](OC(=O)/C(C)=C/[C@H](C)CCCC)CC[C@@H]2C(=O)O	26469973	KQTWFHPYSNKJMM-NKLXAMKGSA-N	434.573	4.027	30	1	IIEF	
C/C1=C\[C@@H]2[C@H](C/C=C(\C)[C@@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	169308199	LIXVTMWBYCIOIH-XKRGQSPPSA-N	438.564	4.098	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(C(F)(F)F)nc2ccccn12	587891484	HDVJJHYSBROAGX-UHFFFAOYSA-N	426.225	4.370	30	1	IIEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)cc1C(F)(F)F	587892706	LIPIAFWBNZACKE-UHFFFAOYSA-N	426.225	4.176	30	1	IIEF	
COc1cc(/C=C/C(=O)c2ccc(Br)cc2)ccc1OCCN1CCOCC1	1772598523	LTGMEHLUBGVKPP-KRXBUXKQSA-N	446.341	4.065	30	1	IIEF	
Cc1nc(-c2ccc(OCc3ccc(Br)cc3)c(C#N)c2)nc(O)c1C(=O)O	1857551958	BWMSLKARNXFVHK-UHFFFAOYSA-N	440.253	4.069	30	1	IIEF	
COc1ccc([C@H]2C/C(=C3/C(=O)Oc4ccccc4C3=O)NN2c2ccccc2)cc1OC	104004503	MQSRHCSYKHWYTN-QUOHCSHWSA-N	442.471	4.216	30	3	IIEF	
CC[C@@H](C)[C@@H](C[C@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	34803129	QNFZZYTZOCVPOY-LUGPXAIHSA-N	443.609	4.488	30	1	IIEF	
C/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(CC[C@](N)(CO)CCO)cc1	95587971	SJMWKZABRZHUPN-AODCUUCTSA-N	432.564	4.299	30	1	IIEF	
CCOC(=O)C(F)(F)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587890991	IINXQPJNPVIMGS-UHFFFAOYSA-N	440.273	4.359	30	1	IIEF	
N#C[C@H]1CCC[C@]12c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1	963007268	CJIGURWEOFVXQU-QQQUVDROSA-N	433.895	4.492	30	1	IIEF	
COc1ccc([C@@]2(c3cc(OC)c(OC)c(OC)c3)CC3=C(CCCC3=O)O2)cc1O	1772588705	KAKVMDLDEOYLBT-XMMPIXPASA-N	426.465	4.098	30	1	IIEF	
COc1cccc(-n2ccnc2/C=C/C(=O)/C=C/c2nccn2-c2cccc(OC)c2)c1	1857769151	JRZCNEOBFCJNIQ-WGDLNXRISA-N	426.476	4.371	30	1	IIEF	
COc1cccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc4c(c3)COC4=O)cc2)c1	1857771769	KHRIHMMGXZXSCD-LFYBBSHMSA-N	443.455	4.279	30	1	IIEF	
CCCCO[C@@H]1C[C@H](C(=O)NCCC#N)N(C(=O)c2ccc(C3CCCCC3)cc2)C1	4547056	YZQZANNEAISLIG-DHIUTWEWSA-N	425.573	4.164	30	1	IIEF	
N#C[C@@H](c1cccnc1)N1CCN(C(=O)OCC(c2ccccc2)c2ccccc2)CC1	13729078	OVZIRBJNNGDJRT-VWLOTQADSA-N	426.520	4.233	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)cc2oc3c(OC)c(O)c(CC=C(C)C)cc3c(=O)c2c1O	14727616	HBJSWNACVJQLBC-INIZCTEOSA-N	426.465	4.060	30	1	IIEF	biogenic
CCCCCCCCCCCCCCC1=C(OC)C(=O)C2=C(C1=O)S(=O)(=O)CCN2	102221965	CZYFWWZELRVODV-UHFFFAOYSA-N	439.618	4.360	30	1	IIEF	
CC(C)=CCC1=C(OC(=O)C(C)C)C(=O)C2=C(C1=O)[C@@H]1C[C@](C)(CC[C@@H]1C(C)(C)O)O2	238743842	JTTNQUCEWDQPMF-YPBQGGFRSA-N	430.541	4.178	30	1	IIEF	
CCOC(=O)c1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1	587886193	GFRBYWRKHQXHSR-UHFFFAOYSA-N	441.314	4.429	30	1	IIEF	
O=C1/C(=C/c2ccc(O)c(O)c2)CN(CCc2ccccc2)C/C1=C\c1ccc(O)c(O)c1	1857654769	IMXURSQQSDSJQH-ADYPVIEZSA-N	443.499	4.103	30	1	IIEF	
COc1cc2c(cc1OCCc1scnc1C)Cc1c(-c3ccc(C#N)nc3)n[nH]c1-2	28951608	LWTQKJWSEYEBMG-UHFFFAOYSA-N	429.505	4.310	30	1	IIEF	
CC[C@H](C)NC(=O)c1cnc(NCCc2ccccc2OC)nc1-c1ccc(C#N)cc1	82158870	HEWNNKQRUDOCJX-KRWDZBQOSA-N	429.524	4.207	30	1	IIEF	
N#Cc1cccc(-c2nc(CN3CCN(c4ccnc5cc(Cl)ccc45)CC3)no2)c1	1857535666	BKDUSIKRODMRKK-UHFFFAOYSA-N	430.899	4.132	30	1	IIEF	
CCn1cc(-c2nc(/N=C/c3ccc(Br)cc3)n[nH]2)c(=O)c2ccc(C)nc21	1857543068	UIQLAAPTEFKVFM-LSHDLFTRSA-N	437.301	4.023	30	1	IIEF	
COc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)O)c2ccc3c(c2)OCO3)cc1	28094523	DJISVZCVKMVNQB-FLFQWRMESA-N	446.455	4.396	30	1	IIEF	
CCC#CCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3OCC)n2)C1	82069682	ZDQSSMSKGOXYSJ-QGZVFWFLSA-N	426.538	4.018	30	1	IIEF	
N#Cc1cc(-c2ccnc(Nc3cnn(C[C@@H]4C[C@H]4C#N)c3)c2)ccc1OC1CCOCC1	146431595	NDSBUHYDEKJESH-FPOVZHCZSA-N	440.507	4.278	30	1	IIEF	
N#CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2ccncc2)n1	587581203	KTBYBSXRFVBJPG-OFVILXPXSA-N	438.443	4.267	30	1	IIEF	
CC(C)(C)CNc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]	587887651	WVMWBQCMSOBFHK-UHFFFAOYSA-N	449.338	4.465	30	1	IIEF	
C=C[C@]1(C)CC[C@@H]([C@@H](C)C(=O)[C@H](C=C(C)C)OC(C)=O)[C@]12C(=O)Oc1ccccc1C2=O	17220084	VLAIOKFPOXWDDO-MGTILSNRSA-N	438.520	4.480	30	1	IIEF	
O=C(c1cccc(F)c1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@H]21	95877431	XYRALGMKWZZIFP-DFCKQENNSA-N	444.481	4.354	30	1	IIEF	
CCOc1n[nH]c(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C)n1	203757628	DDFOGDZOMRQTPB-UHFFFAOYSA-N	429.524	4.379	30	1	IIEF	
CC(C)(C)NC(=O)c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893801	DQQDHNGGUSFVCM-UHFFFAOYSA-N	435.326	4.371	30	1	IIEF	
Cc1nc(SCC(=O)O)ncc1[C@@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963201442	GOFWECHMTBVBCG-RCZVLFRGSA-N	444.560	4.348	30	1	IIEF	
N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3c[nH]c4ccncc34)CC1)CC2	1857593521	GYJOSSJDPBLNCZ-LBZQVFOQSA-N	427.552	4.172	30	1	IIEF	
CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CC[C@@H]2OC2(C)C)[C@@H]1C=COC(=O)C=C(C)C	2356454403	LGHYIEHTLNHNER-UGCAPWQASA-N	432.557	4.076	30	1	IIEF	
Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)nc1	13489583	RGMYZJYRYHPFBW-AREMUKBSSA-N	449.470	4.260	30	1	IIEF	
CC(C)C#Cc1ccc([C@H]2[C@H]3CN(C(=O)Nc4ccccc4)CCCCN3[C@H]2CO)cc1	95873446	YJKAKPLVZKKVOE-ZNZIZOMTSA-N	431.580	4.151	30	1	IIEF	
O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95875188	NLUGONYAXCYBDK-NXCFDTQHSA-N	447.554	4.044	30	1	IIEF	
CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCc2cc(F)ccc2C1	141978825	OBVWPDZIMHUUSX-SXOMAYOGSA-N	438.506	4.440	30	1	IIEF	
CC(=O)CCC(=O)OCC[C@@]12C[C@@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253638665	SCBRQYALIKAGRM-FOTNWTPMSA-N	444.568	4.214	30	1	IIEF	
O=C(O)CCn1ccc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21	587886924	VUXLIQMRRZXANH-UHFFFAOYSA-N	429.303	4.133	30	1	IIEF	
CCOC(=O)/C=C/c1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893994	NULNOMIHQWECRT-JXMROGBWSA-N	434.294	4.419	30	1	IIEF	
CCCN(CC)[C@H](c1ccccn1)[C@@H](c1cccc(C#N)c1)N(CCOC)C[C@H](C)CO	1857585254	FZHKDCSMPKURMT-RMUDUWAUSA-N	438.616	4.044	30	1	IIEF	
COc1ccc(/C=N/Nc2nc(-c3cc4oc(=O)n(C)c4cc3Cl)cs2)cc1OC	5891633	NMZCVFJKRYFQSK-LSFURLLWSA-N	444.900	4.372	30	1	IIEF	
CC[C@H](C)c1ccc2[nH]c(C(=NNc3ccc(OC)cc3)C(=O)OC)c(C(=O)OC)c2c1	587641543	GZFJJZLQCNETSS-AWEZNQCLSA-N	437.496	4.466	30	1	IIEF	
Cc1nc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)co1	1857606244	CAUAJUDKMQSKKZ-UHFFFAOYSA-N	438.434	4.433	30	1	IIEF	
N#Cc1cc2cc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)ccn2n1	169349772	TXMVXDBYJCUQJD-UHFFFAOYSA-N	444.366	4.494	30	1	IIEF	
COc1ccc2c([C@H]3C4=C(C[C@@H](c5ccccc5)CC4=O)OC(=N)[C@@H]3C#N)cc(=O)oc2c1	169728475	KZSRVNDFJQFMNU-OFJJYEOVSA-N	440.455	4.433	30	1	IIEF	
N#Cc1cc(Cl)c2[nH]c(-c3sccc3S(=O)(=O)NCc3cccs3)nc2c1	586946373	VYCZUZXRFOQJEN-UHFFFAOYSA-N	434.955	4.356	30	1	IIEF	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)c2coc3cc(C#N)ccc23)cc1	587279728	PUWFOZUJZVYKQV-QHCPKHFHSA-N	444.512	4.385	30	1	IIEF	
Cc1cc2c(O)nc(O)nc2nc1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	587369084	UEFWMELHCDLUKR-UHFFFAOYSA-N	445.188	4.304	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(Br)ncc2c1	587888775	AJNQUFKINQIAQI-UHFFFAOYSA-N	449.135	4.410	30	1	IIEF	
C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)c(Cl)c1Cl	40933947	ZNKDZJODRWKMBV-UHFFFAOYSA-N	447.274	4.043	30	1	IIEF	
O=S(=O)(/N=C(\O)Nc1cc(Br)cc2[nH]ccc12)c1cccc(Cl)c1	71333509	WNEKYDCEAOGJIR-UHFFFAOYSA-N	428.695	4.299	30	1	IIEF	
N#CCCN(CCC#N)C(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccccc1	82132902	HFNLBZWLSOFSFG-UHFFFAOYSA-N	442.498	4.207	30	1	IIEF	
C[C@H](c1nc(-c2ccccn2)no1)n1c(=O)n(-c2ccc(C#N)c(Cl)c2)c2ccccc21	84603949	NTQILGXYQYLUHW-CQSZACIVSA-N	442.866	4.372	30	1	IIEF	
CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCC2)[C@H]1CO	95797338	MNLUARXOAXQHDA-GPUOULLFSA-N	430.552	4.051	30	1	IIEF	
CSc1ccc(N2C(=O)C(=O)[C@H](C(=O)CC(C)C)[C@@H]2c2ccccc2OCC#N)cc1	169696458	NPXVGTAVYGRYGC-YADHBBJMSA-N	436.533	4.199	30	1	IIEF	
COC(=O)[C@H](CCC#N)[C@]1(C(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21	587735698	XGQZEKNMEQPPDY-VQZRKKFQSA-N	425.342	4.457	30	1	IIEF	
N#Cc1cccc(C(=O)Nc2ccc3c(c2)N(C2CCN(C(=O)C4CCCC4)CC2)CC3)c1	1857575226	AJDLCDRBWVPUGI-UHFFFAOYSA-N	442.563	4.354	30	1	IIEF	
S=C(N/N=C(\c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1	33493224	CIUKMZPIIFWZBP-RMLRFSFXSA-N	438.560	4.201	30	1	IIEF	
N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2Cc2ccc4c(c2)OCO4)[C@@H](CO)N3)c1	95878712	XYLNJKDQZFYWCE-WBWMCNGVSA-N	439.515	4.304	30	1	IIEF	
CC1=C(O)C[C@@H](Cc2cccc3c2CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C3)C1=O	299823541	QIWVMARQEAOIQU-MJGOQNOKSA-N	445.968	4.139	30	1	IIEF	
OCC#Cc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1	299855972	BJMRWESCQUYZCE-UHFFFAOYSA-N	426.354	4.282	30	1	IIEF	
O=Cc1cccc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879939	LRMOKZXMLFQVHZ-UHFFFAOYSA-N	425.109	4.279	30	1	IIEF	
Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c(Cl)c(C#N)cnc12	587890159	SGFDRJNXGJODEJ-UHFFFAOYSA-N	443.721	4.481	30	1	IIEF	
CC[C@H](C)C(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)C(=O)CC[C@@H]2O[C@]21C	2356566985	BVRLIAHAPALMLE-NLOMZUGKSA-N	446.540	4.395	30	1	IIEF	
CC(C)CC=C[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356588290	OCRDPCHFPJSJIE-FYFZMVHPSA-N	430.629	4.287	30	1	IIEF	
CCCCCCCCCCCCCCCCC(=O)COC1=C(O)C(=O)O[C@@H]1[C@H](O)CO	44118129	SQHDTDNSJMHYOQ-IFMALSPDSA-N	442.593	4.492	30	1	IIEF	
C#Cc1cccc(Nc2ncnc3cc(OCCCCCCC(=O)NO)c(OC)cc23)c1	45357549	GGLLZEGVMRMANJ-UHFFFAOYSA-N	434.496	4.198	30	1	IIEF	
CCOC(=O)c1cnn(-c2ccc(-c3nc4cc(C#N)ccc4[nH]3)cc2)c1C(F)(F)F	587115536	ZKWDTULWGYLJSL-UHFFFAOYSA-N	425.370	4.483	30	1	IIEF	
CCCN(CCCCOc1ccn2ncc(/C=N\O)c2c1)[C@H]1CCc2c(O)cccc2C1	1772575655	MWAPGIGSNBMUAD-CCPXZDFDSA-N	436.556	4.277	30	1	IIEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H](C2=CC(=O)[C@]3(O)C[C@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO	2356803460	XCQYIZBLSPJVSA-OLZYFJHQSA-N	448.644	4.224	30	1	IIEF	
O=C(Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F)c1nonc1O	82153618	CGEIKBLLWKMFGW-UHFFFAOYSA-N	437.227	4.150	30	1	IIEF	
C[C@H](NC(=O)C1(C#N)CC1)c1ccc(O[C@@H]2CCN(c3ccnc(OCC4CC4)c3)C2)cc1	169709520	QLFJTAKTWXIKCU-FDDCHVKYSA-N	446.551	4.009	30	1	IIEF	
CCN(C)C(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(C(=O)O)cc1)c1ccccc1	169724209	OFCHEKHQCUGWFP-ZGPNMMCTSA-N	441.487	4.333	30	1	IIEF	
Cc1c(CNCCCNc2cc(O)c3ccccc3n2)sc(C=NO)c1Br	299854224	WGHKMTYVVRUFBQ-UHFFFAOYSA-N	449.374	4.473	30	1	IIEF	
COC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)OC)c(C#N)c1C#N	25978928	NSCRQHFEBWOKRK-UHFFFAOYSA-N	444.528	4.146	30	1	IIEF	
C[C@H]1CC/C(=N\Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C(=O)O)c(=O)n21	40639827	SLXGOVTVKXMTGY-HBWCOAGISA-N	448.323	4.150	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@H](C=O)c2ncc[nH]2)N1	587791964	NIGFUNVEDJHWHW-NZCGUCNHSA-N	428.305	4.072	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)Nc2ccccn2)cc1	587884995	UBVKYVOLWRQZLQ-UHFFFAOYSA-N	438.314	4.351	30	1	IIEF	
C=C(C)CNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCCC)c3F)C2)cc1	1772618537	KNHUUFGQNKJTOW-GHTZIAJQSA-N	440.563	4.496	30	1	IIEF	
CC1=C(C(=O)OCC(C)C)[C@@H](c2cc([N+](=O)[O-])ccc2O)C2=C(CCC(C)(C)C2=O)N1	1857744962	APYNWJCVABYGBT-LJQANCHMSA-N	428.485	4.104	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C=C(C)C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@@H]1OC(=O)C(C)=CC	2356765597	CKRLLHSGECDUOT-WBLQLCPRSA-N	430.541	4.401	30	1	IIEF	
CCCn1c(-c2ccc(S(=O)(=O)NC(C)C)cn2)c(C#N)c2ccc(OC(F)F)cc21	96907043	QEYHYGJJCDSIPV-UHFFFAOYSA-N	448.495	4.273	30	1	IIEF	
N#C[C@@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccc3c(c2)OCCO3)c1	169717987	WNHIULXDHKMNEQ-WZONZLPQSA-N	431.517	4.498	30	1	IIEF	
Cc1ncc(Br)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881457	MEQSSUIDWWBHSA-UHFFFAOYSA-N	426.141	4.478	30	1	IIEF	
N#CCCC[C@]1(c2ccc(I)cc2)NCCc2nc3ccccn3c21	962980156	BVGICTIILBLWJZ-HXUWFJFHSA-N	442.304	4.022	30	1	IIEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCCC[C@H]3C)cc2)nc1C	1857609621	XGGPXKWBMXGIJU-LBBJGNCOSA-N	442.633	4.359	30	1	IIEF	
CC=CC(=O)[C@H](C)C1=CC(=O)C2=C(O[C@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@@H](C)[C@@]4(C)C2)C1=O	2356475238	UNXQMRVMBDHLTF-ZWBYWUBMSA-N	440.580	4.492	30	1	IIEF	
CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@]54[C@@H](C)NC)[C@@H]3CC[C@H]2C1=O	2356594203	LVAFERHGCLNOLQ-WWHMJIPMSA-N	440.628	4.140	30	1	IIEF	
COc1cc(/C=N/Nc2nnc3c4ccccc4c4ncccc4c3n2)cc(OC)c1OC	5856461	QPBDSPQARCBLHC-LGJNPRDNSA-N	440.463	4.198	30	1	IIEF	
COc1ccc(-c2cc(-c3cccs3)n(S(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	103201824	PKMKAIBNFHXCLZ-UHFFFAOYSA-N	448.525	4.361	30	1	IIEF	
CCCCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3s2)cc1	169328979	QTAMLEKJFYNPKQ-TUNNFDKTSA-N	442.581	4.279	30	1	IIEF	
CC1=C[C@H]2/C=C/C[C@@H](C)[C@H](O)[C@H](C)/C=C/C(=O)[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C	238753087	OCBTZMPHBHPALF-FUSSMGBGSA-N	433.592	4.261	30	1	IIEF	
CC[C@H](C)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C#N	587620486	CXXVQMGBYRSKMD-LBPRGKRZSA-N	428.470	4.271	30	1	IIEF	
COc1cccc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880043	OJNNYSPPESDQOB-UHFFFAOYSA-N	427.125	4.475	30	1	IIEF	
N#CC1(C#N)[C@@H](c2ccc(Cl)c(Cl)c2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12	1772646260	UNYJEQTYRDMVDT-WFXMLNOXSA-N	441.343	4.347	30	1	IIEF	
COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(Br)cc1)C2=O	28521356	OYIOZZOXZMUDIF-UHFFFAOYSA-N	426.675	4.239	30	1	IIEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	299846774	YEKPULUZMRGLSI-LHIAULDTSA-N	440.540	4.159	30	1	IIEF	
O=Cc1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877680	FBWDFTHCWAEBOM-UHFFFAOYSA-N	425.109	4.279	30	1	IIEF	
CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C=O)cc1OCC	587878138	OPZORBKVSGPAJB-UHFFFAOYSA-N	434.319	4.314	30	1	IIEF	
Cn1c(C(=O)O)ccc1-c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879046	HFDSMRSVUUGLJL-UHFFFAOYSA-N	441.314	4.408	30	1	IIEF	
Cc1ccc2c(c1)C(=Nc1ccc(C(=O)Nc3ccc([S@](=N)(=O)O)cc3)cc1)C(=O)N2	653699181	AETBZXKNLNTEJY-UHFFFAOYSA-N	434.477	4.199	30	1	IIEF	
Cc1ccc(C)n1-c1ccsc1[C@]1(CC#N)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963238486	ZGCDGLXXSQMSDX-SQJMNOBHSA-N	442.544	4.460	30	1	IIEF	
CC1(C)O[C@@]23C[C@H]4CC[C@H](CO)[C@@](N)([C@H]41)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1	2356483868	AYCHTKCSJIOQGF-ORLLAKBWSA-N	449.635	4.200	30	1	IIEF	
CCOc1cc(NC)c([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877771	FZSDHBRTXZNRGA-UHFFFAOYSA-N	436.295	4.052	30	1	IIEF	
COC(=O)[C@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	13802185	ZPCLXACRKOAOMM-QHCPKHFHSA-N	426.944	4.038	30	1	IIEF	
CC[C@H](C)[C@H](C[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	29549698	ISTKWBSLHGAZTL-KPQYALRZSA-N	429.582	4.098	30	1	IIEF	
CCCCCCC[C@@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1	34801711	AIYJHCBHVDDOHF-VXKWHMMOSA-N	448.673	4.352	30	1	IIEF	
CN1C(=S)NC(=O)/C1=C\c1cn(CCCCCOc2ccc(C#N)cc2)c2ccccc12	43022491	HQUCTTGIFGGELI-HZHRSRAPSA-N	444.560	4.450	30	1	IIEF	
O=C(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21	95878341	IDYYQGWMPBEZJG-QGUKFAFCSA-N	444.481	4.354	30	1	IIEF	
COc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2csnn2)cc1	96176882	XMIRUQDRDKXMNW-FQEVSTJZSA-N	435.505	4.339	30	1	IIEF	
C[C@@H]1/C(=N/N2C(=O)CNC2=S)C[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1	169312761	DODBARXJZOZRNB-TZOSQHJISA-N	447.391	4.478	30	1	IIEF	
CC(C)(N[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1CC1	221858833	WBOVNHRYWDYHMY-HEFCMCLBSA-N	440.979	4.391	30	1	IIEF	
CC[C@H](C)[C@@H](S)C[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	253633022	GCAAQVSJZSXZDY-VHHKXPHXSA-N	429.582	4.098	30	1	IIEF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(C#N)c3[nH]2)C[C@H](C)O1	586968212	LPQHUZXXFKEHJA-GJZGRUSLSA-N	430.537	4.284	30	1	IIEF	
C#CCN(Cc1nc2cc(OC)ncc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	587193718	PAFRDGXZGWJDCL-UHFFFAOYSA-N	438.487	4.351	30	1	IIEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cncc1C(=O)c1ccncc1	587887871	BUXFAMOXBFOYBF-UHFFFAOYSA-N	438.314	4.033	30	1	IIEF	
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC(F)(F)F)c1	587892561	TVZPNABSOKIBML-UHFFFAOYSA-N	430.209	4.415	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2cc(N)ccc2C)cc1	587919351	LERIQBHPFWOEAJ-UHFFFAOYSA-N	426.925	4.440	30	1	IIEF	
O=C1C=C(n2ccc3ccccc32)c2ccc(O[C@H](Cc3ccccc3)C(=O)O)cc2C1=O	29566651	UMIKAZRHEVDAPL-RUZDIDTESA-N	437.451	4.371	30	1	IIEF	
COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3)cc1	95877731	FSPIPRLFXIWPAW-YGPDHOBYSA-N	444.575	4.351	30	1	IIEF	
O=C(CCCCCCNC(=O)c1ccc(N(c2ccccc2)c2ncccn2)cc1)NO	118359117	SWJMUQZJSADIGQ-UHFFFAOYSA-N	433.512	4.132	30	1	IIEF	
COc1ccc(/C=N/n2c(C)nc3sc4c(c3c2=O)CCN(Cc2ccccc2)C4)cc1	653757830	LYNHANVQQOTLGB-VULFUBBASA-N	444.560	4.216	30	1	IIEF	
CCCCC[C@H](CCCO)OC(=O)[C@]12O[C@]1(CC=C(C)C)C(=O)c1ccccc1C2=O	2356628529	WVFBPGAVNXBZAH-XYHYBEPMSA-N	428.525	4.194	30	1	IIEF	
CC(C)(C)C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356699370	PXMGRYNNBNVZGO-QYSZQGBPSA-N	430.585	4.408	30	1	IIEF	
N#Cc1nc(Cl)cc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12	586960777	OLWLVNXPXKUARK-VHSSKADRSA-N	441.944	4.177	30	1	IIEF	
CO[C@H]1OC(=O)C[C@@H]1[C@@H]1CC=C2[C@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C	2356795414	LZKUSLWZFKUZQS-APGFJCRWSA-N	442.596	4.443	30	1	IIEF	
N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3ccnc23)nc1N	43201672	ZQLAWFSNBMZAAZ-UHFFFAOYSA-N	445.339	4.137	30	1	IIEF	
CCN1C(=O)/C(=C2\Sc3ccccc3N2C)[S+]=C1/C=C1/Oc2ccccc2N1CC	377385977	CFBPIPJADXXVRO-QSAWGAGVSA-N	436.582	4.233	30	1	IIEF	
CCCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCC	587880603	TYBWYLAVZSLLBN-UHFFFAOYSA-N	447.362	4.242	30	1	IIEF	
COc1ccc2c(c1OC)[C@@]1(C(NC(C)C)=C(Cl)C(=O)c3ccccc31)N(C)[C@H](C)C2	962627957	NSJIOQYEAXBCIN-BZQUYTCOSA-N	440.971	4.469	30	1	IIEF	
CSC(SC)=C1C(=O)c2ccccc2[C@@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12	963219272	DOHMQNUIIBNPBN-DVECYGJZSA-N	448.569	4.211	30	1	IIEF	
CC[C@H](C)Nc1ncc(C(=O)NCCc2ccccc2OC)c(-c2ccc(C#N)cc2)n1	82158900	HAPGKQQQEHUDDH-KRWDZBQOSA-N	429.524	4.207	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(c2ccccc2Br)N1	587680670	UYSSJBRLUFJHLD-DYZYQPBXSA-N	427.111	4.327	30	1	IIEF	
CCOC(=O)c1c(C)c(Br)c(O)c(C#Cc2cc(Cl)ccc2OC)c1O	587900505	RQGHAWLRGBNIAJ-UHFFFAOYSA-N	439.689	4.407	30	1	IIEF	
COC(=O)c1cccc(I)c1CC#Cc1cc(Cl)ccc1OC	587917362	HEIFEYTVVXDRRL-UHFFFAOYSA-N	440.664	4.334	30	1	IIEF	
COc1ccc([C@]2(CS(C)(=O)=O)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1	963191116	GOZVFJHSDJAYKG-IZZNHLLZSA-N	446.572	4.106	30	1	IIEF	
Cc1cc(C#N)cc(C)c1Oc1nc(=NC2CN(Cc3ccncc3)C2)[nH]c2ccsc12	1857592063	AOACGIOELNFOKA-UHFFFAOYSA-N	442.548	4.085	30	1	IIEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(SC)cc1	20028979	OUUYOVBJHCIPIH-LDYFCKCXSA-N	429.538	4.425	30	1	IIEF	
O=C(/C=C/c1cccc(OC[C@H](O)CN2CCN(c3ccccc3)CC2)c1)c1ccccc1	28890985	XWUHPESUOYAFGI-ZUSJUXBOSA-N	442.559	4.145	30	1	IIEF	
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CCCc1ccnc(/C=N/O)c1O)CC2	95573280	VPVGQINAOQRXHE-GLYRRZRCSA-N	447.535	4.193	30	1	IIEF	
N#C[C@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1	95602360	RIMLVFYSAWNNSE-CCDWMCETSA-N	443.453	4.249	30	1	IIEF	
COCCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C)[nH]1	150331955	ZNNTUHAXWUCJHH-UHFFFAOYSA-N	443.551	4.169	30	1	IIEF	
CC(C)c1nn(C)c2c1[C@](c1ccc(C#N)cc1)(c1cccc(CN3CC=CC3)c1)NCC2	962922151	QKCHNXFXIIPLFZ-NDEPHWFRSA-N	437.591	4.225	30	1	IIEF	
CC(=CCCC1=CC[C@H](C2=CC(=O)O[C@@H]2O)O[C@H]1O)CCC1=C(C)C(=O)CCC1(C)C	2356447879	IDFXBCDFVWCVMH-JRFVFWCSSA-N	430.541	4.034	30	1	IIEF	
COc1ccc(COC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc1	27425640	JEHMSGLBTLTGHB-AJKYEQNVSA-N	446.540	4.425	30	1	IIEF	
O=C(N/C=N/c1cc([N+](=O)[O-])c(-c2ccncc2)n1-c1ccccc1)c1cccc(O)c1	45302860	VHFBOWLPWXROMI-UHFFFAOYSA-N	427.420	4.243	30	1	IIEF	
OC[C@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12	95603357	CHIYZMKJZBAWLO-HJOGWXRNSA-N	434.546	4.405	30	1	IIEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)Cc1c(O)c(O)cc(N[C@@H](C=O)C(=O)O)c1O	169717708	OVYLBCBMARKXKQ-ZJJHWAHPSA-N	431.529	4.209	30	1	IIEF	
CCOC(=O)[C@@H]([C@H]1CCc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C1)[N+](=O)[O-]	587096445	BKBDNXOQICUWGE-LFVRLGFBSA-N	430.460	4.068	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(c2ccccc2Br)N1	587676369	GYPDDOMJVROGNJ-QGHHPUGFSA-N	427.111	4.327	30	1	IIEF	
CCN(CC)C(=O)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587893775	CSJXJCRWFVVLRN-UHFFFAOYSA-N	435.326	4.325	30	1	IIEF	
C=C(C)[C@@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	2356582044	VALTWXVTFHGVHS-JTSKRJEESA-N	440.492	4.422	30	1	IIEF	
CC(C)(C)SCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356666845	FOCRXWDRYSGWEY-IJENJABZSA-N	432.626	4.097	30	1	IIEF	
C#CC(=O)N(c1cccc(C(F)(F)F)c1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1	1376650	BDUHYUALIVDKAF-JOCHJYFZSA-N	444.453	4.480	30	1	IIEF	
C[C@](O)(c1[nH]c2cc(C(F)(F)F)c(C#N)cc2c1I)C(F)(F)F	28818448	IZPNMVPNQLMWBB-NSHDSACASA-N	448.104	4.433	30	1	IIEF	
CS(=O)(=O)c1ccc2nc(NCCc3ccc(/N=C4\NCCCS4)cc3)sc2c1	49110044	KGWIWZKNECECTE-UHFFFAOYSA-N	446.623	4.068	30	1	IIEF	
COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1CS(C)(=O)=O	95588457	DWDHALNFOJFSEZ-RMKNXTFCSA-N	442.533	4.329	30	1	IIEF	
COc1ccccc1C#Cc1ccc2c(c1)[C@H]1[C@H](CCN1C(=O)c1ccccc1)[C@H](CO)N2	95877568	KORXNAROWDPCJI-BUALBWRZSA-N	438.527	4.085	30	1	IIEF	
C=C(C)[C@H]1CC[C@](C)(/C=C/c2ccc3c(c2O)[C@@](O)(c2ccccc2)[C@H](OC)C(=O)N3)O1	96933099	MXZQODLZZPOLIG-PECOPZJOSA-N	435.520	4.122	30	1	IIEF	
CCCc1[nH]nc2c1[C@@H](c1ccc(OC)c(CSC3=NCCS3)c1)[C@@H](C#N)C(=N)O2	169691037	IQJOJBWASQLVFF-PBHICJAKSA-N	441.582	4.348	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]([C@@H](F)C(=O)C(F)(F)F)(C(F)(F)F)N1	587705836	NQGCQRPAAURYJZ-NIPJOMRPSA-N	440.128	4.350	30	1	IIEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)cc1F	587893620	ZSBJVJFMLMWPLH-UHFFFAOYSA-N	430.104	4.188	30	1	IIEF	
C[C@](O)(COc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857596735	GOMYQUAGFBXFFN-KRWDZBQOSA-N	448.319	4.244	30	1	IIEF	
CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)NCC#N	14971252	HDTFLVIWSNGBAC-SFTDATJTSA-N	428.458	4.473	30	1	IIEF	
Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccccc2)[C@@H](c2ccccc2)C1	29128395	CSBGHDWYVFPBNH-RUZDIDTESA-N	437.547	4.372	30	1	IIEF	
C=C1[C@@H](O)CCC(C)(C)[C@@H]1Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O	43016089	OISBJOVEPZACQR-CVEARBPZSA-N	438.476	4.178	30	1	IIEF	biogenic
CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1	82231186	DZWMFPXTJWVGDC-MMAMCPTQSA-N	445.512	4.011	30	1	IIEF	
CC(C)c1ccc2occ(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c(=O)c2c1	299864612	MQKGSTBHAIYBRL-WYMPLXKRSA-N	449.536	4.204	30	1	IIEF	
O=C(C#Cc1ccccc1)N/C=C/C[C@H]1C[C@@H](O)CC/C=C/Cc2cc(F)ccc2C(=O)O1	473124757	OZASYLOYLGWTJL-LTGGRSOMSA-N	447.506	4.066	30	1	IIEF	
N=c1[nH]cc2nc(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc-2[nH]1	586979317	WPOFYCMENDYIDD-UHFFFAOYSA-N	442.708	4.246	30	1	IIEF	
Cc1cc(C(=O)O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2n1	587886879	SYBDTVJLSCONHC-UHFFFAOYSA-N	427.287	4.259	30	1	IIEF	
CCCCCCCCn1cc(Cn2c(CC)nc3nc(C(F)(F)F)ccc3c2=O)nn1	653843534	WSJNEMKUSPTAPO-UHFFFAOYSA-N	436.482	4.373	30	1	IIEF	
N#Cc1ccccc1[C@]1(c2ccccc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962657561	BZKNYAJCYJAVGP-IZLXSDGUSA-N	433.511	4.497	30	1	IIEF	
Cc1ccc(C)n1-c1ccsc1[C@@]1(CC#N)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963238480	ZGCDGLXXSQMSDX-BWKNWUBXSA-N	442.544	4.460	30	1	IIEF	
COc1ccc(C/N=C(\O)[C@]2(C)Cc3c(-c4cccc(C(=N)O)c4)ccnc3O2)cc1OC	61895625	OMVRGQWPHNMZKC-VWLOTQADSA-N	447.491	4.499	30	3	IIEF	
C[C@@H]1/C(=N/N2C(=O)CNC2=S)C[C@@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1	45350442	DODBARXJZOZRNB-YASQQSCSSA-N	447.391	4.478	30	1	IIEF	
COCCOc1ccc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587879708	GDGKYGVENALUBO-UHFFFAOYSA-N	426.727	4.382	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c(O)c2ccccc12	587888269	JEJMKQROCJMANL-UHFFFAOYSA-N	428.271	4.261	30	1	IIEF	
CN1CCc2c(Br)cccc2[C@H]1c1ccccc1B1OC(C)(C)C(C)(C)O1	963269036	DOFXWUMIFYVRPD-FQEVSTJZSA-N	428.179	4.326	30	1	IIEF	
C[C@@](C#N)(COc1ccccc1Br)NC(=O)c1ccc(OC(F)(F)F)cc1	29044570	LBHLZOGLPVWUHD-QGZVFWFLSA-N	443.219	4.439	30	1	IIEF	
C=C(CCC(=O)N1CCC[C@@H](C(=O)O)C1)N(CC(C)(C)C)c1ccc(Cl)cc1CO	102825481	JVDKWVJFUBGJQY-QGZVFWFLSA-N	436.980	4.302	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(OC[C@@H]2CCCO2)cc1	587877211	YMHNQPVZZHZKFI-NRFANRHFSA-N	432.347	4.456	30	1	IIEF	
CCCCO/C(O)=N/S(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(N)=O)cc1	40919057	OYEOYUQRRQBSEJ-UHFFFAOYSA-N	438.571	4.132	30	1	IIEF	
CN(Cc1ccc(C#N)cc1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)CC1	45201294	MSUGJELGIIRTLE-UHFFFAOYSA-N	443.526	4.445	30	1	IIEF	
COc1ccc(C/C(O)=N/c2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn23)cc1	49066683	PSVHAWJNCNBNAP-UHFFFAOYSA-N	442.435	4.411	30	1	IIEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2c2c(c4ccccc4n2C)C[C@@]3(OC)[C@H]1C5	100579531	GGPUEQWICZXJLV-HHPVDLARSA-N	428.532	4.013	30	1	IIEF	
CC(C)(N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1CC1	221858646	WBOVNHRYWDYHMY-DJKXOVBDSA-N	440.979	4.391	30	1	IIEF	
COc1ccnc(-n2cccc2[C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C#N	587753505	JJGZRIVJZQUWLK-MPBGBICISA-N	441.304	4.278	30	1	IIEF	
N#CCCC[C@@]1(c2cccnc2Cl)N[C@@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21	962640809	XDLZWLYQHQBGGA-KUHUBIRLSA-N	439.821	4.170	30	1	IIEF	
COc1cc(/C=C/C(=O)c2ccccc2OC)ccc1OCCCN1C[C@H](C)O[C@@H](C)C1	1772627472	QUGACEDDVWEABX-VKKDNOAKSA-N	439.552	4.478	30	1	IIEF	
CC(C)=CC(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)C(=O)CC[C@H]2O[C@]21C	2356781745	BVNWRFAZMJIZPL-HPAXZXDFSA-N	444.524	4.315	30	1	IIEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@@H]4[C@@H](COC(C)=O)C[C@@H](OC(C)=O)C[C@]43C)(C2)[C@@H]1OC(C)=O	2356874982	ZXTCXQFDWDFDRL-HRNCKKKASA-N	432.557	4.212	30	1	IIEF	
O=C(Nc1ccc(S(=O)(=O)O)cc1)[C@@H](CS)Cc1ccc(-c2ccccc2)cc1	13449841	XWEQMEAELMZGFB-LJQANCHMSA-N	427.547	4.328	30	1	IIEF	
C=CC[C@]1([C@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)C=C(OC)C(OC)=CC1=O	14658211	SVCDSCSVRZHKRQ-ZYNUUPFYSA-N	430.497	4.150	30	1	IIEF	biogenic,in-vitro
COc1ccc(/C=N/c2nnc3c4ccccc4nc(Nc4ccc(C)cc4N)n23)cc1O	1911585107	JHVDBWWXZSPCGI-LGJNPRDNSA-N	439.479	4.377	30	1	IIEF	
N#C[C@@H](C(=O)C(=O)[C@@H](C#N)c1ccc(Br)cc1)c1ccc(Br)cc1	17188626	ZHYCZNYRBODWQV-IYBDPMFKSA-N	446.098	4.264	30	1	IIEF	
Cc1ccc(/C(=C\c2ccc(F)cc2)C(=O)N2CCc3ccc(C(=O)NO)cc3C2)cc1	95572383	LUYPPCSYTCDRGG-ZVHZXABRSA-N	430.479	4.379	30	1	IIEF	
N#Cc1cc(-c2ccnc(Nc3cnn(C[C@H]4C[C@@H]4C#N)c3)c2)ccc1OC1CCOCC1	146431399	NDSBUHYDEKJESH-TZIWHRDSSA-N	440.507	4.278	30	1	IIEF	
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@@H](O)C[C@@]21C	1772606295	YIYAJJJRXKGJPB-FQMQIHGHSA-N	444.575	4.224	30	1	IIEF	
C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@](C)(O)C(=O)O2)C[C@H](O)C[C@@H]1O	2356309614	WMYIVSWWSRCZFA-LIBLUYDRSA-N	444.612	4.220	30	1	IIEF	
CC(=O)Cc1cc(O)cc(O)c1C[C@H](C)C(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@@H](C)[C@@H](C)O	2356325383	OKDIRXPPBVQCFV-MCYKXBRJSA-N	444.568	4.092	30	1	IIEF	
N#Cc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)cc1	61896467	YQADNIJPRRWEOT-OAQYLSRUSA-N	425.448	4.038	30	3	IIEF	
CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(CCCCCO)C/C(=C/CCCC(=O)O)C[C@H]12	27517818	YQZIVMZOWNRAHM-YYFGBYQCSA-N	446.628	4.464	30	1	IIEF	
N#Cc1cccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3)c1	95878673	GUNIHDHNDNIIMI-OPXMRZJTSA-N	427.479	4.354	30	1	IIEF	
CCCCCCCC[C@H]1O[C@@H]1C/C=C/C=C\[C@H](O)CC(=O)NC1=C[C@](C)(CC)OC1=O	166418779	OXOAWIMFJLEQMT-LGCXNMGPSA-N	433.589	4.484	30	1	IIEF	
CCOC(=O)C[C@]1(c2cccc(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587574317	WZHDDMXYKPIRSK-WIOPSUGQSA-N	429.428	4.074	30	1	IIEF	
Nc1ccc2c3c1[C@@]1(C(Cl)=C(NCCc4ccccc4)C(=O)c4ccccc41)N(CC3)C2	962950054	DKLWZRKFAABUFI-MHZLTWQESA-N	441.962	4.363	30	1	IIEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12OC(=O)[C@H](C)C[C@@H]2O	2356504781	FPDVRKAPLKDJHR-LPJUFNHISA-N	440.580	4.196	30	1	IIEF	
C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2[C@H]([C@@H](C)O)C(=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	85940135	YTOWGNDHXAGFBR-NFAGZDSVSA-N	448.600	4.257	30	1	IIEF	in-man
O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95875186	NLUGONYAXCYBDK-JIMJEQGWSA-N	447.554	4.044	30	1	IIEF	
Cn1cc(-c2cnc3[nH]cc(-c4cc(N(CCC#N)c5ccccc5)nc(N)n4)c3c2)cn1	169700771	GQJGAHNOKPIITD-UHFFFAOYSA-N	435.495	4.054	30	1	IIEF	
COC(=O)[C@H]1[C@@H]2C=C[C@H](CC2)[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	195319876	RJLHDHQCZVMFRU-SCPDWHHUSA-N	444.535	4.323	30	1	IIEF	
CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OCc3ccccc3)C[C@@H]1C#N)CC2=O	587481921	YBMDGGDSGSCXRG-BVZFJXPGSA-N	434.492	4.231	30	1	IIEF	
Cc1cc(/C=C2\SC(=S)N(CCCCCC(=O)NO)C2=O)c(C)n1-c1ccccc1	28637457	MFBNFVGBQFVQOV-RGEXLXHISA-N	443.594	4.361	30	1	IIEF	
CS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OCC(=O)O)ccc1-c1ccccc1	73166726	ZUJNCOIAVKUYKH-UHFFFAOYSA-N	440.904	4.274	30	1	IIEF	
O=C(Cc1ccccc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@H]21	95878490	IQSDTSTUVVOZGF-AQHOXQCLSA-N	440.518	4.144	30	1	IIEF	
C=C(C)[C@@H]1Cc2c(O)c(Cc3c(O)c(C)c(CC)oc3=O)c(O)c(C(=O)[C@@H](C)CC)c2O1	205793529	WKTCTHHJINXGSJ-SGTLLEGYSA-N	442.508	4.327	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)C=C(C)C	238781610	CRCKCKAHSQHPGB-CAVLLFRPSA-N	430.541	4.401	30	1	IIEF	
COc1ccc2nc(-c3ccc(F)cc3)cc([C@@H](O)[C@H]3C[C@H]4CCN3C[C@H]4C=NO)c2c1	299857953	FWDRGIBJBIBPJA-PXHMUHRZSA-N	435.499	4.253	30	1	IIEF	
COc1ccnc(-n2cccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c1C#N	587756155	RBVUKPXKDNVICK-ODXCJYRJSA-N	441.304	4.278	30	1	IIEF	
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F	587891385	BMFYHDJHKSELJS-UHFFFAOYSA-N	430.209	4.415	30	1	IIEF	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	685935962	PHTAMFNWUKAAAC-CETWVUKXSA-N	442.552	4.214	30	1	IIEF	biogenic,in-vitro
CC1(C)OB(c2ccc3c(c2)[C@]2(C=CO3)c3c(F)cccc3C[C@H]3CCCN32)OC1(C)C	963097099	FHWISBHFOVRHTJ-NIYFSFCBSA-N	433.332	4.295	30	1	IIEF	
CC(C)=CC(=O)c1cccc2c3c([nH]c12)C(C)(C)[C@@H]1C[C@@]24C[C@H](C)CN2C[C@@]1(C3)NC4=O	2356353897	UEDWZMYNGYEVPL-VZKIBCRQSA-N	431.580	4.120	30	1	IIEF	
C/C=C(/C)C(=O)Oc1cc(COC(=O)[C@H](C)CC)ccc1[C@]1(COC(=O)C(C)C)CO1	238738679	RVUJVHDHQZMWHT-VFNKJAGQSA-N	432.513	4.072	30	1	IIEF	
C=C(C)COC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCC(=C)C)[C@H]1c1ccc(O)cc1	299845241	FFFCCQUVCXCCJK-ZWGSZDQZSA-N	436.504	4.450	30	1	IIEF	
Cc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587877278	BYHZIGMLFRYSBK-UHFFFAOYSA-N	426.141	4.357	30	1	IIEF	
COC(=O)C1(c2cc(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CC1	587896773	YNAJLKKYVBMUEN-UHFFFAOYSA-N	434.294	4.048	30	1	IIEF	
Cc1nnc2n1-c1sc(C#CCOc3cccnc3)cc1C(c1ccccc1Cl)=NC2	13821126	WFBVGLAXUOJHIY-UHFFFAOYSA-N	445.935	4.467	30	1	IIEF	
C=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]21C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	40846393	SHBMAOBNYQEHHP-OGVOCQFYSA-N	436.633	4.354	30	1	IIEF	
O=C[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587543073	HHCQMHMTINJEIT-WIYYLYMNSA-N	425.234	4.211	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CC=C(Br)Br	587875476	UZWPVAUVEOSUHH-UHFFFAOYSA-N	425.935	4.287	30	1	IIEF	
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)NC(=N)[C@@](C)(F)CC2(F)F)c1	1772633767	YQEYIBBJTJIMBM-VQTJNVASSA-N	433.409	4.202	30	1	IIEF	
COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)nc2)c1	28389399	JEFGVHRSOIKILD-UHFFFAOYSA-N	435.487	4.462	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1cc(F)c(C#N)c(Cl)c1	473228823	RDUBAKNJMGVGLP-UHFFFAOYSA-N	446.822	4.350	30	1	IIEF	
COc1ccnc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C#N	587580839	ZLPPAEFZFDMZAY-ZJSXRUAMSA-N	439.427	4.161	30	1	IIEF	
CCCN(CC)[C@@H](c1ccccn1)[C@H](c1cccc(C#N)c1)N(CCOC)C[C@@H](C)CO	1857552509	FZHKDCSMPKURMT-NYMACZPPSA-N	438.616	4.044	30	1	IIEF	
CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(COC(=O)CCC(=O)O)[C@H]3CC[C@@]21C	2356732064	VMHHHNZLSMMOOZ-BFOXXBLFSA-N	430.541	4.112	30	1	IIEF	
CC1=C([C@H](C)[C@@H]2NC[C@H](C)C[C@H]2O)CC[C@H]2C3=C(C(=O)[C@H]12)[C@]1(C)CC[C@H](O)CC1=CC3	4008415	JEOLXONPOHXANX-DWSLJYLASA-N	425.613	4.085	30	1	IIEF	
COC(=O)N(O)[C@@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1	28094974	CKQXIUFNWJAPTG-HNNXBMFYSA-N	425.872	4.399	30	1	IIEF	
C=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]21C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@H]1O	40379930	SHBMAOBNYQEHHP-YEIFRONOSA-N	436.633	4.354	30	1	IIEF	
Cc1c(O)ccc2c1[C@@]1(N[C@H](C(=O)O)C2)/C(=C\c2ccc(Cl)cc2)C(=O)c2ccccc21	963491352	MQXOHVVLRYUWEB-HHEPEPQGSA-N	445.902	4.476	30	1	IIEF	
C=C(CCC=C(C)C(=O)OCC(C)(C)CC1=C(O)c2ccccc2C(=O)C1=O)[C@@H](C)O	2356433101	WSQAPTBHFZVTMV-QGZVFWFLSA-N	426.509	4.344	30	1	IIEF	
CO[C@@]1(CC=C(C)C)C(=O)[C@](O)(C(=O)C=Cc2ccccc2)C(=O)C(CC=C(C)C)=C1O	2356532493	YUMQTFFNTQBOGJ-FTJBHMTQSA-N	438.520	4.062	30	1	IIEF	
O/N=C/c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1	13601045	HIJTVHGAXUOABS-WGOQTCKBSA-O	445.350	4.018	30	1	IIEF	
O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3cccc(F)c3)cc2)SC1=S	66251049	JNGNZOQSZYDRSX-RRPIPXOHSA-N	427.478	4.008	30	1	IIEF	
COc1ccccc1C#Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)c1ccccc1)[C@@H](CO)N2	95877569	KORXNAROWDPCJI-RWUBSVTLSA-N	438.527	4.085	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(Cc3ccc(C#N)cc3)CC2)N1	587767656	JQARRSPBSNEDIN-HNNXBMFYSA-N	428.349	4.485	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O[C@H](C(=O)OCC)c1ccccc1)C(C)=CCC[C@@]1(C)O[C@H]21	1857757607	SIJOMZBSBXQMFT-ZNBTZLMLSA-N	426.509	4.062	30	1	IIEF	
CC1=C[C@H](CNC(=O)c2cccnc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	2356305019	MTZNLNXTOJKJND-ISJGIBHGSA-N	444.579	4.244	30	1	IIEF	
CC(C)n1c(C#C[P@](=O)(O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21	26749706	CNTCUYARGQHITB-SFHVURJKSA-N	443.411	4.443	30	1	IIEF	
CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1	40764410	KUIOIHQBUWMGSN-HZPDHXFCSA-N	438.705	4.115	30	1	IIEF	
CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc(F)c2)N/C1=N\CCc1c[nH]c2ccccc12	66148768	BTCBDZRKBKOILI-HSZRJFAPSA-N	434.515	4.319	30	1	IIEF	
CS(=O)(=O)c1ccc(N2CCC(N(c3ccc(C#N)cc3)c3cccnc3)CC2)cc1	103231643	FNJIMNLSIQAWTL-UHFFFAOYSA-N	432.549	4.164	30	1	IIEF	
CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccc(CN4CCCCC4)cc3)c2C)C1=O	95590378	PPDCJMSJRFJLOL-LFVJCYFKSA-N	447.579	4.430	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(I)cc(C(=O)O)c1C	587917544	MLCMSIFGINSPQD-UHFFFAOYSA-N	426.637	4.360	30	1	IIEF	
C#Cc1ccccc1[C@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccc(-c2c(C)noc2C)cc1	1857631968	IJTQWNUIMZGHMZ-NZQKXSOJSA-N	432.501	4.281	30	1	IIEF	
CCOC(=O)C[C@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587730547	FTAAJGQKWFJKDR-YEJXKQKISA-N	431.305	4.191	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)nc2-c2ccncc2)N1	587765791	UFWKNPFUYXXGFL-ASSNKEHSSA-N	440.320	4.384	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCCC2)c(F)c1	587894741	YEAFIEAESUFPFE-UHFFFAOYSA-N	433.310	4.079	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](OC(=O)c3ccccc3)[C@@]2(C)NC=O)[C@@H]1/C=C/C1=CCOC1=O	1857552481	CINCLPQLCZNZEX-MSVBMEBJSA-N	449.547	4.139	30	1	IIEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=C[C@H](CC)OC(=O)C(C)=CC)CC[C@@H]2[C@@H](O)C1=O	2356494670	MAHUUZUJVGCQBM-WHUDOYJCSA-N	446.584	4.321	30	1	IIEF	
COC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)Nc1ccc(C#N)c2ccccc12)c1ccc(O)cc1	45337549	GAANZQPJNKYTBL-RPWUZVMVSA-N	445.519	4.274	30	1	IIEF	
N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3cc(F)ccc3F)CC2)cc1	72102451	SZCJPADZLMILRQ-XMMPIXPASA-N	432.474	4.215	30	1	IIEF	
CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCc2cc(F)ccc2C1	141979017	OBVWPDZIMHUUSX-KAYWLYCHSA-N	438.506	4.440	30	1	IIEF	
C[C@H](Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1)NC(=O)C1(C#N)CC1	149636077	BGNUDRVLTVLHAZ-LJQANCHMSA-N	429.564	4.430	30	1	IIEF	
N#Cc1cc(-c2cc(C3CCOCC3)cnc2N)cc(F)c1C(=O)NCc1ccccc1	1772630207	FEKMBRWFWGEPEX-UHFFFAOYSA-N	430.483	4.166	30	1	IIEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C(=CO)COC(=O)C(C)=CC)[C@H]12	2356584995	ZQRNLWHPNUWPMN-NJDAHSKKSA-N	430.497	4.024	30	1	IIEF	
C=C(CCC=C(C)C)[C@H](O)Cc1c(OC)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12	15120677	OHYCEMYXJPUHRB-MRXNPFEDSA-N	426.465	4.278	30	1	IIEF	biogenic
C=CCCCCCCCCCCCC[C@]1(O)C=CC2=[N+](CCCCN=C(N)N)CCCN21	136770887	QFJOBILPZKESCY-SANMLTNESA-N	446.704	4.282	30	1	IIEF	
CCOC(=O)C[C@@]1(c2cccc(C#N)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587730636	HBZLFLYPLULNIU-ASSNKEHSSA-N	431.305	4.191	30	1	IIEF	
CC(C)Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NCCCOC(C)(C)C	1772580880	PCYUHFYYGFHPGE-UHFFFAOYSA-N	434.544	4.047	30	1	IIEF	
CCC=CCC=CC[C@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@@H](CCC(=O)OC)OC(C)=O	2356457596	VNMUCAJMMSZIGB-OFVILXPXSA-N	444.524	4.097	30	1	IIEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C[C@H](OC(C)(C)C(=C)C)C=C(C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21	2356610550	OWUNUJFLFCRQGY-PIFREUSPSA-N	432.557	4.049	30	1	IIEF	
CCOC(=O)c1cnc2c3c(-c4ccccc4)cc(C(F)(F)F)c(C#N)c3nn2c1O	28948264	OOFOELLEZKKOBJ-UHFFFAOYSA-N	426.354	4.322	30	1	IIEF	
O/C(=N\c1ccc2c(c1)OCO2)c1csc([C@H](O)c2cccc(OC(F)(F)F)c2)n1	82078953	QHNKXROPTYNANA-MRXNPFEDSA-N	438.383	4.488	30	1	IIEF	
C#CCN(Cc1nc2ccc(OC)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	587193796	QTDOMJXGKYENDX-UHFFFAOYSA-N	438.487	4.351	30	1	IIEF	
CCOc1ccc([C@]2(C=O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC	587596017	MUOAUTUUADCNFJ-RDGATRHJSA-N	434.444	4.246	30	1	IIEF	
C[C@@]12CCC[C@H]3C[C@@]4(O1)[C@H]1CCC[C@@H](Cc5ccc(O)cc5CC#C[C@H]4[C@@](N)(CCO)[C@H]32)C1	2356379286	NYEAHHLFXBAFLV-BGIAHTMDSA-N	449.635	4.344	30	1	IIEF	
COC1=C[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)[C@@H](C)[C@@H](c2ccccc2)CC1=O	38142257	FRUIFADQDPPQBP-OPXMRZJTSA-N	446.591	4.306	30	3	IIEF	
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@@H]2C	8659935	CLEXYFLHGFJONT-KUSHFWDVSA-N	425.613	4.181	30	1	IIEF	
CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)cc1	38142572	AIANCPCQGZTGKM-HXUWFJFHSA-N	437.500	4.314	30	1	IIEF	
CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3cccc4ccccc34)nn2)O1	40934402	JBDAKXAPWVJYEC-ZLAJYTSZSA-N	444.579	4.491	30	1	IIEF	
COc1ccc(/C(=C\c2ccc(SC)cc2)C(=O)NCc2ccc(C(=O)NO)cc2)cc1	59259818	GONUDRZNKYWMTF-HZHRSRAPSA-N	448.544	4.393	30	1	IIEF	
CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccc(C#N)cc1)c1ccc(F)cc1	139043683	RLWFDMUAFHOSPM-JOCHJYFZSA-N	430.483	4.395	30	1	IIEF	
CC(C)n1ncc2c(C(=O)O)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21	587886807	QJUOBBFBNRMAPZ-UHFFFAOYSA-N	444.318	4.333	30	1	IIEF	
COc1ccc(Oc2nc(N[C@@H](C)CC#N)nc(N(CCC#N)Cc3ccccc3)n2)cc1	82066499	ARWJIVQCJSMRMJ-SFHVURJKSA-N	443.511	4.307	30	1	IIEF	
CCC#CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1	82074541	BVHHYOQSSFVASP-NRFANRHFSA-N	448.544	4.082	30	1	IIEF	
CC(=O)c1sc(N/N=C2/C=C(Nc3ccccc3)C(=Nc3ccccc3)NC2=O)nc1C	1857772597	LLXPKBZBHFJVGQ-USHMODERSA-N	444.520	4.278	30	1	IIEF	
Cc1cc([C@H](O)C[N+](=O)[O-])cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1	66262701	LYZSNZICCJSPOZ-LJQANCHMSA-N	449.423	4.324	30	1	IIEF	
COc1cc(C(=O)/C=C/c2c(-c3ccc(F)cc3)nc3ncccn23)cc(OC)c1OC	169323258	DREVRAWRNVYXJI-MDZDMXLPSA-N	433.439	4.457	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)N2CCCC2)oc1Cl	587880484	NQYBOQGOOVRWCR-UHFFFAOYSA-N	439.726	4.186	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(N2CCCC2)c1	587881482	YTYPHNWRSOQXDB-UHFFFAOYSA-N	431.319	4.002	30	1	IIEF	
CN(C)c1c(C#N)cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12	587886938	WGOYBKZBNXPCNJ-UHFFFAOYSA-N	437.330	4.190	30	1	IIEF	
Cc1ocnc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1	1857544602	DXENBDAZLWPLFV-UHFFFAOYSA-N	438.434	4.433	30	1	IIEF	
CC(C)=CC(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)C(=O)CC[C@H]2O[C@@]21C	2356781747	BVNWRFAZMJIZPL-QHQIQEBXSA-N	444.524	4.315	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587569442	LFJGRCXKRZYIEX-NDIWIEOSSA-N	443.455	4.261	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(C#N)c(NC(=O)C(C)(C)C)c2)N1	587741160	GCAQNLYMQIBUBR-NSPYISDASA-N	445.336	4.463	30	1	IIEF	
N#Cc1cccc(C(=O)Nc2ccc3c(c2)[C@@H](N2CCN(C(=O)C4CCCC4)CC2)CC3)c1	1857588639	IFMBQSHDQFIUGG-VWLOTQADSA-N	442.563	4.132	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C	2356492876	DUFROUYQIBXFJS-CYKJDCQPSA-N	438.564	4.338	30	1	IIEF	
C=C[C@](C)(O)C=CC=C(C)C[C@H](OC(=O)C(C)=CC)[C@H](OC(=O)C(C)=CC)C(C)(C)O	2356511031	VHVXFUYCIKRRIM-WATLYSKOSA-N	434.573	4.343	30	1	IIEF	
N#CCC/N=C(/S)C1=CC(C(F)(F)F)(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21	26389579	VAVKORLWGHXGMK-UHFFFAOYSA-N	425.310	4.476	30	1	IIEF	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2C=C[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21	29400052	OFVRXMCBGYLWFO-ISIDMKFXSA-N	426.578	4.484	30	1	IIEF	
CCN1C(C)=C(C(=O)OC)[C@@H](c2cccc(C(F)(F)F)c2)N/C1=N\CCc1ccccn1	66156751	IUZHZFIONXEVNK-HXUWFJFHSA-N	446.473	4.112	30	1	IIEF	
CC(=O)OC[C@@H](C)c1c(O)c(OC(C)=O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@]12C	86004391	KSHBYAFCTIHCOD-JNDILOIQSA-N	446.496	4.166	30	1	IIEF	biogenic
O=C1C([C@H]2NCCc3ccccc32)=C(O)C[C@@H](c2c(F)cccc2Cl)[C@@H]1n1cncn1	101923690	WXBBPTBNJLNSFC-RXYZOABWSA-N	438.890	4.067	30	1	IIEF	
O=C1CCCC2=C1[C@@H](c1ncccc1C(F)(F)F)N=C(Nc1nc3ccccc3o1)N2	139363021	BLJZUOHBEGSIMD-SFHVURJKSA-N	427.386	4.361	30	1	IIEF	
C[C@H](N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1CC1	221866055	BVVPGJQXEXFCMX-NZEZWHPISA-N	426.952	4.000	30	1	IIEF	
COC(=O)C[C@@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340963	WFBVFNIVVCCYSM-ZCYQVOJMSA-N	431.419	4.220	30	1	IIEF	
COc1ccnc(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C#N	587580837	ZLPPAEFZFDMZAY-XUZZJYLKSA-N	439.427	4.161	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C=CSC)[C@@H]1[C@H]2C(=O)C=C(C)C	2356347049	AERKAIVEEHWRCG-MZVDLQIHSA-N	432.582	4.482	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c1O	14727642	ATOPEAUOJODWMN-OAHLLOKOSA-N	426.465	4.060	30	1	IIEF	endogenous,in-man
C=CCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)cc1	28003205	XRJAXAKIACIPIF-IRUYWQDXSA-N	447.495	4.256	30	1	IIEF	
S=C(NCCc1c[nH]c2ccc(Cl)cc12)N/N=C/c1ccc(Br)cn1	1857569843	DHVYZZUHLRRMMH-AUEPDCJTSA-N	436.766	4.020	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@H]2C[C@H](c3ccoc3)OC(=O)[C@]23O[C@H]3CCC(C)(C)[C@H]1O	2356425916	NEPDHJLHSDTJJL-ALMBAQEGSA-N	446.540	4.107	30	1	IIEF	
CC(C)=CC[C@@H]1O[C@]1(C)[C@@H]1C[C@H](OC(=O)C=CC=CC=CC=CC(=O)O)CC[C@]12CO2	2356570120	XEBKKDOGEUUHMT-HXOCAIRYSA-N	428.525	4.291	30	1	IIEF	
N#Cc1c(-c2cccc(NC(=O)CCN3CCCCC3)c2)cc(-c2ccccc2O)nc1N	1491951	OGKJHWSTJKFLOO-UHFFFAOYSA-N	441.535	4.390	30	1	IIEF	
CC(C)(O)/C=C/C[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(O)ccc3O)cc(O)c2O1	299818998	AXYTXOAQMQKPTA-MELGWGBBSA-N	438.476	4.287	30	1	IIEF	
C=CC(C)(C)c1c(OC)cc(O)c2c(=O)c3c(C[C@H](O)C(=C)C)c(O)c(O)cc3oc12	299828893	JLLVBLNOXMXTST-ZDUSSCGKSA-N	426.465	4.015	30	1	IIEF	
N#Cc1cc2c(nc1N)Oc1ccccc1[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587576275	NWSNQFYAPVCMHX-HFZDXXHNSA-N	449.422	4.252	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cc(O)nc2c(F)c(F)ccc12	587895347	FRGROVQLFQSDSM-UHFFFAOYSA-N	435.257	4.430	30	1	IIEF	
CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1	43202266	JJPKCGYTCKVOEU-FQEVSTJZSA-N	425.466	4.099	30	1	IIEF	
CC1(C)C=CC(=O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	100234536	VOKBOMKQXKLQSI-TWDSOZKISA-N	438.520	4.198	30	1	IIEF	in-vitro
NC(=S)N/N=C(\COc1ccc(Cl)c(Cl)c1)c1ccc(Br)cc1	473113695	KFDNVAHJNZRUET-XSFVSMFZSA-N	433.158	4.372	30	1	IIEF	
CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@@H]2CCCO[C@H]2C1(C)C	587240806	XCMPLABXCDEHCL-LBBIBPJZSA-N	431.924	4.038	30	1	IIEF	
COc1ccc2cc(-c3cc(C(=O)N[C@H](Cc4cccc(C#N)c4)C(=O)O)co3)ccc2c1	621431209	GKPLSSGOJPPRDC-HSZRJFAPSA-N	440.455	4.406	30	1	IIEF	
N#Cc1cccc(C(=O)Nc2ccc3c(c2)[C@H](N2CCN(C(=O)C4CCCC4)CC2)CC3)c1	1857588638	IFMBQSHDQFIUGG-RUZDIDTESA-N	442.563	4.132	30	1	IIEF	
COc1ccc(/C=N/N=c2\scc(C3=CC(=O)C=CC3=O)n2-c2ccc(Cl)cc2)cc1	103187077	NNNYFUPMCKJUHI-SCHRPIHLSA-N	449.919	4.227	30	1	IIEF	
CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2F)c1	169311753	BPBILUJXTVFYPA-UHFFFAOYSA-N	443.887	4.428	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(N2CCOCC2)c1	587883136	YDDZXVHBHXFFJM-UHFFFAOYSA-N	437.754	4.194	30	1	IIEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(OC(C)(C)C(=C)C)C=C(C)[C@@H](O2)[C@H]2OC(=O)C(=C)[C@@H]21	2356614036	FIWYGQHIJJUQBW-JWEZWNSLSA-N	428.525	4.335	30	1	IIEF	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@@H](O)[C@@H]1O	100168595	NWGKJDSIEKMTRX-VCBHMNBGSA-N	428.610	4.049	30	1	IIEF	endogenous,in-man
C/C1=C/[C@@H]2[C@H](C/C=C(\C)[C@@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	169308201	LIXVTMWBYCIOIH-RQFNRYNRSA-N	438.564	4.098	30	1	IIEF	
CN1CCCN(c2nc(SCCc3ccccc3)c(C#N)c3c2COC(C)(C)C3)CC1	219503497	HSOVUICSSPHFQC-UHFFFAOYSA-N	436.625	4.281	30	1	IIEF	
N#Cc1cc2nc([C@@H]3C[C@@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1C#N	586961918	UCNNLTQPSUQMSI-RXYZOABWSA-N	431.521	4.001	30	1	IIEF	
CCOC(=O)c1noc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12	587885576	PHZZVDOAKBEPAU-UHFFFAOYSA-N	431.275	4.022	30	1	IIEF	
N#Cc1cnc2c(Cl)cc(NCc3nnn[nH]3)cc2c1Nc1ccc(F)c(Cl)c1	14977426	IPSFZCMYKQHAMQ-UHFFFAOYSA-N	429.246	4.421	30	1	IIEF	
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)cc1	29038214	XQVNTELYZRILHY-SYZQJQIISA-N	437.473	4.014	30	1	IIEF	
CC[C@@H](C)[C@@H](S)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	29549290	GCAAQVSJZSXZDY-OJWCNPDFSA-N	429.582	4.098	30	1	IIEF	
CCCCCCCCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc[n+](C)c1	43799658	PUDKAZITYUDIFC-XMMPIXPASA-O	436.576	4.237	30	1	IIEF	
C=C(C(=O)OCc1cn(Cc2cccc(OC)c2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	103248220	LKFQXUQKEPGPJC-YBVWCTEOSA-N	449.551	4.276	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)nc2-c2ccc(C#N)cc2)N1	587761352	ARHYVXINGYKWIF-LAJNKCICSA-N	425.305	4.484	30	1	IIEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc(F)c1Br	587896620	VDLLGQZUGUMCAI-UHFFFAOYSA-N	430.104	4.309	30	1	IIEF	
C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)CCC)[C@H](OC(=O)C=C(C)C)C1	2356539007	ZFKORIOLBGMRAA-QDMVCWPOSA-N	448.556	4.211	30	1	IIEF	
COc1ccc(NC2=C(C(C)=O)[C@@H](c3ccc(N(C)C)cc3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1	13132636	RFOIDJZODOFUNK-ZNZIZOMTSA-N	436.552	4.160	30	1	IIEF	
Nc1ncc(Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)s1	587897977	AKWYZGOYXRBCBH-UHFFFAOYSA-N	430.360	4.333	30	1	IIEF	
CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(O)nc(N)nc2[nH]1	587965395	RYYTURQATTVWNH-VMQAFWMYSA-N	425.577	4.577	30	1	IIEF	
CCOCC(=O)N[C@@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21	1772569919	UJRWHFFPFIDBQR-OAQYLSRUSA-N	446.507	4.202	30	1	IIEF	
N#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21	4238469	ZLIODBAXNMUKHQ-UHFFFAOYSA-N	431.883	4.331	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O	14727596	LFMQYXZSJKQEKQ-LJQANCHMSA-N	438.476	4.271	30	1	IIEF	biogenic
Cc1ccccc1C#Cc1ccc(C(=O)N2CCC3(CC2)COc2ccc(CN)cc23)o1	29126464	OFDHCIOTFZSNIK-UHFFFAOYSA-N	426.516	4.013	30	1	IIEF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2c[nH]c3cc(C#N)ccc23)C(F)(F)F)c(C)c1	34636655	FDMHMFIRHWCKNN-IBGZPJMESA-N	435.471	4.417	30	1	IIEF	
O=S1(=O)C(/C=N/Cc2cccnc2)=C(O)c2sccc2N1Cc1ccc(F)cc1	103537320	DMVWLTZICMPRRE-FSJBWODESA-N	429.498	4.130	30	1	IIEF	
CC(C)c1nn(C)c2c1[C@]1(CCCC(=O)/C1=C\Nc1ccc(Br)cc1)NCC2	962924145	VQQMMKKZLRDBSV-BRBKRDGESA-N	443.389	4.396	30	1	IIEF	
CC(C)C[C@@H](S)C(=O)C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O	1772598314	DWXZLQSYZGFSRR-JWNTYJGQSA-N	441.593	4.405	30	1	IIEF	
O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)[C@@H](CS)Cc1ccccc1	26389788	VZNWRBOVBLYQPH-VWNXMTODSA-N	449.572	4.166	30	1	IIEF	
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/OC[C@@H]2CCCCO2)[C@]13C(=O)O	28012910	QOXACDYPUSFIJT-XSRRSGNFSA-N	443.584	4.483	30	1	IIEF	
O=C1C(Cl)=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)c2[nH]c(-c3ccccn3)nc21	29050558	CJNCTZJOAIDFNF-UHFFFAOYSA-N	434.761	4.312	30	1	IIEF	
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc([S@](=O)C(F)(F)C(F)F)cc1F	31500250	RVQSTZNBXXJVHY-GDLZYMKVSA-N	442.312	4.031	30	1	IIEF	
COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN(C)CCN(C)C	45302345	DMKCURWCLFFKJQ-UHFFFAOYSA-N	442.563	4.480	30	1	IIEF	
CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(C(=O)NCc3ccccc3)cc(C#N)c21	71331895	VIVCDGMTWWTKNL-SANMLTNESA-N	445.519	4.321	30	1	IIEF	
CCCCNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1	587878758	SOLLERDHWKIAOE-UHFFFAOYSA-N	447.362	4.242	30	1	IIEF	
COc1ccc(/C=C/C(=O)c2ccc(OCC(=O)NCc3ccc4c(c3)OCO4)cc2)cc1	1857652500	YDGQKJNPSWVLTQ-UUILKARUSA-N	445.471	4.015	30	1	IIEF	
CCCCNC(=O)c1cccc(N/C(=N/c2ccc(-c3cnco3)c(OC)c2)NC#N)c1	13818908	JKMGTVKAENOREX-UHFFFAOYSA-N	432.484	4.050	30	1	IIEF	
Cc1ccc(C#Cc2ccc(C(=O)N3CCC4(CC3)COc3ccc(CN)cc34)o2)cc1	29126418	JWLKWQWPVWSOGN-UHFFFAOYSA-N	426.516	4.013	30	1	IIEF	
Cc1c(NC(=O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(=O)n(-c2ccccc2)n1C	68574377	DBCDFVQRHXEKNF-UHFFFAOYSA-N	449.273	4.096	30	1	IIEF	biogenic
C/C(=N\OCCN)c1cccc(C(C)(C)NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c1	95574545	MAIRRISEQUGPIE-DHRITJCHSA-N	433.896	4.004	30	1	IIEF	in-vitro
O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21	95869480	WSXIZKFWEUHZCR-ZSQFBXSQSA-N	426.491	4.215	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(F)c2F)c2cccc(OC)c12	101656301	DJKGZPGDZIJHFB-MFOYZWKCSA-N	433.382	4.303	30	1	IIEF	
CCOc1ccccc1N/N=C1\C(=O)N(c2cc(O)cc(-c3cccc(N)c3)c2)N=C1C	299866108	VGCJXEMHMLQARF-VYIQYICTSA-N	429.480	4.231	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Br)c1C(=O)O	587877302	CXGLAFRGIAQVCY-UHFFFAOYSA-N	441.108	4.165	30	1	IIEF	
CCOC(=O)CCC(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879472	FIJWNSVRPCWWQS-UHFFFAOYSA-N	446.330	4.230	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[S@](=O)CC(F)F	587891790	FPBYATVZSULLQA-HHHXNRCGSA-N	430.303	4.077	30	1	IIEF	
CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CC[C@H]2OC2(C)C)[C@@H]1C=COC(=O)C=C(C)C	2356454405	LGHYIEHTLNHNER-UWHHFBIGSA-N	432.557	4.076	30	1	IIEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1	95873449	YJKAKPLVZKKVOE-CYXNTTPDSA-N	431.580	4.151	30	1	IIEF	
CCCC(=O)C1=C(O)C(CC2=C(O)C(C(=O)CC)=C(O)C(C)(C)C2=O)=C(O)C(C)(C)C1=O	101094421	BLFWJBDRSWQWMQ-UHFFFAOYSA-N	446.496	4.191	30	1	IIEF	
CC(=O)C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccc(C(=O)OC(C)C)cc1	143585222	HXGPUTIVIOCFGK-QHCPKHFHSA-N	446.503	4.260	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1Cc1ccccc1	299865028	SLMSCVSOOLFHGL-MWIIGANGSA-N	447.462	4.494	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1csc2c(I)cnc(N)c12	587917085	ADLLSDDIPSYKRP-UHFFFAOYSA-N	440.693	4.545	30	1	IIEF	
C[C@](O)(COc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857598706	MLJTYPHSCOCDOT-KRWDZBQOSA-N	432.320	4.364	30	1	IIEF	
C[C@@](O)(COc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857601630	XTFZQFYLTMPBIJ-QGZVFWFLSA-N	432.320	4.364	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C)CC	2356731992	QJFFNTSCTSFVHA-XKFLQWIASA-N	446.584	4.465	30	1	IIEF	
COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1/C(C)=N/c1ccc(Cl)cc1	169687978	TUFXMLNRKGQXIH-FSJBWODESA-N	440.912	4.285	30	1	IIEF	
C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)n1cc(F)c(-c2cc(Cl)ccc2C#N)cc1=O	1772648940	BFAOKCDIFBZLTD-LBPRGKRZSA-N	439.830	4.077	30	1	IIEF	
CC(C)(C)OC(=O)N1CC[C@@H](c2[nH]c3c(c(Br)cc4n[nH]cc43)c2C#N)C1	587623447	HLHOVKPVBOWQCU-SNVBAGLBSA-N	430.306	4.403	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(-n3cccn3)cc2)N1	587759766	MRNPEKTTYQBPFV-LHSJRXKWSA-N	425.305	4.465	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(-n3cccn3)cc2)N1	587759772	MRNPEKTTYQBPFV-SZNDQCEHSA-N	425.305	4.465	30	1	IIEF	
Cc1cccc(-c2ccc(/C=C/[C@H]3[C@H](C)C(F)(F)C[C@@]4(N)C(=O)O[C@H](C)[C@H]34)nc2)c1C#N	1772600821	INBOATDRTJMIJE-AFWAZQLTSA-N	437.490	4.492	30	1	IIEF	
CCN(CC)c1ccc2cc(C(=O)Nc3c(C#N)cnn3-c3ccc(F)cc3)c(=O)oc2c1	1857651384	SSRVALRRQAGRLM-UHFFFAOYSA-N	445.454	4.088	30	1	IIEF	
CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CC[C@H]2OC2(C)C)[C@H]1C=COC(=O)C=C(C)C	2356454404	LGHYIEHTLNHNER-UPUUWEMXSA-N	432.557	4.076	30	1	IIEF	
C=C1[C@H](OC(=O)C=C(C)CC)C[C@H](C(C)C)[C@@H]2[C@H]([C@H](C)O)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12	2356541852	YTOWGNDHXAGFBR-PCZHQQDQSA-N	448.600	4.257	30	1	IIEF	
COc1cc(C(=O)O[C@H]2[C@@H]3O[C@]3(C)CCC=C(C)C[C@@H](O)[C@H]2C(C)C)cc(OC)c1OC	2356621168	QTRWEUHULNZCDY-ZGDIDTHXSA-N	448.556	4.159	30	1	IIEF	
Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)c4cc[nH]c4)[C@H]3C3CCCCC3)cc2)no1	96176906	PIQGEKZXFVYVCV-HXUWFJFHSA-N	432.480	4.364	30	1	IIEF	
COc1cc(O)c(C=Nc2ccccc2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1	254046603	SHRJVGQBKGCULK-UHFFFAOYSA-N	426.494	4.269	30	1	IIEF	
CCCCCCCCC1=c2ccc(OC)c(OC)c2=CN2CCC3=CC(=O)C(O)=CC3=C12	377841312	LEYXPMANYOGSGM-UHFFFAOYSA-N	435.564	4.268	30	1	IIEF	
O=Cc1ccc(OC(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587891934	UCDNCBLIWWPUBD-UHFFFAOYSA-N	430.209	4.415	30	1	IIEF	
COc1cccc(CC[C@@]2(c3ccccc3C#N)N[C@H](C(=O)O)Cc3cccc(F)c32)c1	962897364	MPJNGIYSZISMHG-OZXSUGGESA-N	430.479	4.181	30	1	IIEF	
Cc1c([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C#N)c2n1CCC2	963166147	CMLRUGLVTYMCTF-VBKZILBWSA-N	437.849	4.149	30	1	IIEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCN(C(=O)N(C)C)CC3)c2O)c1	1857629808	IQUSJNOETKSSNO-UHFFFAOYSA-N	435.568	4.021	30	1	IIEF	
C[C@]12CCC(=NNC(N)=S)C[C@@H]1CC[C@H]1C3=CC=C(C4=CC(=O)OC4)[C@]3(C)CC[C@@H]12	2356420942	SERMPXSEVYHFRL-BDBRHDPHSA-N	425.598	4.158	30	1	IIEF	
C=C(C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]3CC[C@]12C)C(C)C	2356602637	HKVZMOJMCNBQFH-OQCSABBDSA-N	444.656	4.484	30	1	IIEF	
CNCc1cc(C#CCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1	28825157	NLDYNKODZYDSNC-UHFFFAOYSA-N	435.637	4.442	30	1	IIEF	in-vitro
CC(C)c1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCCC#N)cc1	82192307	BPKDGMVBBWCPJR-HCPVIJCWSA-N	445.563	4.039	30	1	IIEF	
OC[C@@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN12	95876949	CHIYZMKJZBAWLO-WXFUMESZSA-N	434.546	4.405	30	1	IIEF	
Cc1ccc(C(=O)N2CCC3(CC2)OCc2cc(C#N)ccc23)cc1NC(=O)N1CCCC1	143603094	WQFPGWOFVOAYGB-UHFFFAOYSA-N	444.535	4.156	30	1	IIEF	
CCc1cc(C)c(-c2nnc(COC)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1	150161578	GARIPFXVQKNGFT-UHFFFAOYSA-N	443.551	4.380	30	1	IIEF	
CN(C)/C(=N/c1ccc2c(c1)C(=O)c1ccc(/N=C(\C3CC3)N(C)C)cc1C2=O)C1CC1	169324869	CJQODQPNHNMTDS-NBHCHVEOSA-N	428.536	4.465	30	1	IIEF	
COC(=O)c1cc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)on1	587882099	LGISVFSEHHHXHT-UHFFFAOYSA-N	443.286	4.145	30	1	IIEF	
COc1ccc2c(c1OC)[C@](CC(=O)C(F)(F)F)(C(F)(F)C(F)(F)F)N(C)[C@H](C)C2	962630557	NNJNHNFVPYUBHA-RFAUZJTJSA-N	449.338	4.495	30	1	IIEF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(NCc2ccc(C)cc2)=CC(=O)C[C@H]1C	1772651124	UBIQQZXREUVSBD-SHACYNPGSA-N	441.911	4.262	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)[C@H](C)[C@H](C)O)[C@@H]1C(C)C	2356454183	BNAFRNFURNCJFK-VNQGIQLSSA-N	436.589	4.353	30	1	IIEF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)C5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C	2356640116	PJNWRUYLFKBOLU-OVOHDLPPSA-N	440.580	4.280	30	1	IIEF	
COC(=O)[C@H]1[C@@H](c2ccc(CNc3nccc(C)c3NC(=O)CC#N)cc2)[C@H]2C=C[C@H]1CC2	169368702	RJLHDHQCZVMFRU-BAMDZGJYSA-N	444.535	4.323	30	1	IIEF	
CC(C)(C)OC(=O)N1CC[C@@H]1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587583889	VOLKZNHKWXTIES-KHCICDEESA-N	436.464	4.016	30	1	IIEF	
CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C	2356725871	MZRDRLOYHFZNCS-DWDDBWLHSA-N	431.576	4.469	30	1	IIEF	
N#Cc1ccc2[nH]cc(C[C@H](NC(=O)c3ccccc3Oc3ccccc3)C(=O)O)c2c1	62241502	RNMJHKQPDFCCQA-QFIPXVFZSA-N	425.444	4.258	30	1	IIEF	
CN(C)C(=O)c1cc2cc(Nc3nccc(-c4cc(C(C)(C)C#N)ccn4)n3)ccc2[nH]1	208682242	NDSGRJSFKYUANK-UHFFFAOYSA-N	425.496	4.266	30	1	IIEF	
N#Cc1nc2nc(-c3c(NC(=O)c4ccccc4Cl)sc4c3CCC4)[nH]c2nc1C#N	587032117	YZTCHIXFCXYXCN-UHFFFAOYSA-N	445.895	4.219	30	1	IIEF	
CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332922	FAHWVUAOVRBMMB-RZPFDVGOSA-N	445.446	4.499	30	1	IIEF	
CN1C(=O)CCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(Cl)c21	587886818	ZPSXDZLNDKAEGH-UHFFFAOYSA-N	435.738	4.266	30	1	IIEF	
COC(=O)c1cc(F)c(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587892236	OGZKPSUNRGFTMV-UHFFFAOYSA-N	428.674	4.283	30	1	IIEF	
CCCNS(=O)(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)c(C(F)(F)F)c1	587914025	SYAVTQOSEOWEJN-UHFFFAOYSA-N	431.863	4.456	30	1	IIEF	
C[C@@H]1C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC(=O)[C@@H]32)C[C@H]1C	2356361160	VUJQNZQHCHIKAC-QJJZNTTNSA-N	440.580	4.038	30	1	IIEF	
CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@@H]3CC(=O)O)[C@]12C	2356541705	XJVLUCNCIAUVIT-HIOQYUDPSA-N	442.552	4.132	30	1	IIEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)Cc1cc(C(=O)OC)c(O)c(NC(=O)CO)c1O	2356831154	JMPITXCUYSVFTM-FRMQSFIWSA-N	445.556	4.157	30	1	IIEF	
C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3F)n2)C1	82151458	INNNLPLFQKXTMI-QZTJIDSGSA-N	434.519	4.035	30	1	IIEF	
C=C(C)CN1CC[C@]23c4c5ccc(OC)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)[C@@H]1C5	100848831	LAVVYFYZWOMWFT-OAHAWELDSA-N	429.516	4.307	30	1	IIEF	
COC1=C[C@@H](C(=O)NC2CCN(Cc3ccccc3)CC2)[C@@H](C)[C@@H](c2ccccc2)CC1=O	169336227	FRUIFADQDPPQBP-KSNOWIBYSA-N	446.591	4.306	30	1	IIEF	
C/C(=N\O)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1	169340913	NVJLZNJHAPDLHV-KBKYJPHKSA-N	434.477	4.253	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)cc1Br	587878780	UGNPFNDBKVYFHY-UHFFFAOYSA-N	441.108	4.165	30	1	IIEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCC[S@](C)=O)C1=O	2356382587	GPJGNNXTWYGEKW-YCQURGNYSA-N	447.641	4.381	30	1	IIEF	
CO[C@]1([C@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)C(=O)C(c2ccccc2)=C1N(C)C	1860368	CFCIJWHBXHLKOF-AMGIVPHBSA-N	448.563	4.462	30	1	IIEF	
CCCCCCCN1CC[C@H](NC(=O)Nc2ccnc3ccc(OC)cc23)[C@H](CO)C1	9574456	WVNRQLPWQFLZGA-RXVVDRJESA-N	428.577	4.018	30	1	IIEF	
CO/C(C(=O)/C=C/c1ccc(OC)c(OC)c1)=C(O)\C=C\c1ccc(OC)c(OC)c1	72172083	CTXGTPDFJYOAOU-MOTXBLPSSA-N	426.465	4.433	30	1	IIEF	
CN1CC(c2ccc(CC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCCC3)c2)CN(C)C1=O	96167611	RNKUOGOHKZAJGI-UHFFFAOYSA-N	431.540	4.135	30	1	IIEF	
O=C[C@@]1(Cc2cccc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587538209	DIKABCWOTLPLHX-SIKLNZKXSA-N	439.261	4.297	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](C=O)c2ncc[nH]2)N1	587791966	NIGFUNVEDJHWHW-ZQWRNJAYSA-N	428.305	4.072	30	1	IIEF	
N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3c2CC(F)(F)[C@H]3O)c1	1857644193	QAODNBXSDBLNTQ-HNNXBMFYSA-N	437.317	4.008	30	1	IIEF	
O=C(NO)c1nc2ccccc2c2c1CN(c1ccc(OCc3ccccc3)cc1)C2=O	71318825	AUSYXXOLFARXLL-UHFFFAOYSA-N	425.444	4.093	30	1	IIEF	
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CCCCn1ccnc1/C=N/O)CC2	299819203	AWFSOTAXOZSKFY-RPUKTSEFSA-N	434.540	4.136	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cncc(Br)c2)N1	587684827	PSLWSMCSSIIDND-QGHHPUGFSA-N	439.126	4.437	30	1	IIEF	
COC(=O)c1cc(Br)cc(C(=O)OC)c1C#Cc1cc(Cl)ccc1OC	587900926	SFDGUESGAZGKFI-UHFFFAOYSA-N	437.673	4.084	30	1	IIEF	
CC=C[C@H](OC(C)=O)[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@@]21C	2356375913	IZVFLWXSSIJELF-LCCWRQKISA-N	442.596	4.284	30	1	IIEF	
C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	40394737	WPULTJVQFMYKBI-JXMROGBWSA-N	446.297	4.456	30	1	IIEF	
CN(C)C1CCN(c2ccc(Nc3ncc4cc(C#N)n(C5CCCC5)c4n3)nc2)CC1	68201487	GYNZGXINUJMHPX-UHFFFAOYSA-N	430.560	4.087	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1O	587877995	XHJPXKMJXIIJSO-UHFFFAOYSA-N	427.125	4.480	30	1	IIEF	
Cc1ncn(CC#N)c1NC(=O)[C@H]1CCC[C@@H](N(C)C(=O)c2cccc(C(F)(F)F)c2)C1	1911572481	SSBZIXQQXRYQNX-MAUKXSAKSA-N	447.461	4.003	30	1	IIEF	
O=C(/C=C/c1ccc(OC[C@H](O)CN2CCN(c3ccccc3)CC2)cc1)c1ccccc1	28891022	YWWWPDNCUYNBFG-CPAAIMDTSA-N	442.559	4.145	30	1	IIEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(O)c1	103996819	DPHZSARFZDCLOO-ZEZKVYLTSA-N	429.513	4.425	30	1	IIEF	
N#Cc1c(N)oc2nnc(-c3cccnc3)c-2c1-c1c(O)[nH]c2ccc(Br)cc12	104692017	PUCVNLABJYZNJS-UHFFFAOYSA-N	447.252	4.307	30	1	IIEF	
C=C(C(=O)C1CC1)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3	205823270	FDZUYXYCLHNZIZ-UHFFFAOYSA-N	428.464	4.109	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587729960	DHMOLJDJECRWPS-AOSWFRPUSA-N	445.332	4.377	30	1	IIEF	
O=[N+]([O-])c1ccc(/N=C/c2cc3cc(-c4nc5ccccc5[nH]4)ccc3n3nnnc23)cc1	1857602634	VSRYLBCAUXVWQX-ZMOGYAJESA-N	434.419	4.480	30	1	IIEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCC(C)C)C3	85594176	SKBHDYXJLWDAEW-IECBHUPTSA-N	430.497	4.026	30	1	IIEF	biogenic,in-vitro
COc1ccc(/C=C/C(=O)c2ccc(OCCn3c([N+](=O)[O-])cnc3C)cc2)cc1OC	169312727	LXHIBPLPKATFEO-ONNFQVAWSA-N	437.452	4.092	30	1	IIEF	
CC(C)(c1ccc(Nc2nn([C@@H]3CCCC[C@H]3C#N)cc2C(N)=O)cc1)[C@H](O)C(F)(F)F	205072298	KZDYCWOHUSQCAJ-ZLXGRDSLSA-N	449.477	4.181	30	1	IIEF	
C[C@H]1[C@H]2[C@@H](C[C@H]3[C@@H]4C(=O)C=C5C[C@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@@]32C)O[C@]12CC[C@@H](C)CO2	255268175	STBAMMXQHOOUEO-VIRYAVFASA-N	442.596	4.072	30	1	IIEF	
CCCC[C@H](CNCCC)COC(=O)[C@@]12O[C@@]1(CC=C(C)C)C(=O)c1ccccc1C2=O	2356350119	VGHMHIXWHHCMDA-JSRBVGTNSA-N	441.568	4.279	30	1	IIEF	
CC(C)=CC(=O)O[C@@H]1C=C[C@](C)(CC=CC(C)(C)O)CC=C(C(=O)O)CC[C@@H]2O[C@@]21C	2356351421	XDIQXYAYOHAXSB-GCYXNMHMSA-N	432.557	4.497	30	1	IIEF	
C=CC[C@]1(C(=O)N2CCCCC2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1	36375954	QWKNTBWKWMVZII-IGKIAQTJSA-N	448.563	4.293	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(N(C)C)cc1	82231002	SJGURFLMACIANC-UXDOMOSYSA-N	440.540	4.158	30	1	IIEF	
C[C@H]1CCC(=NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C(=O)O)c(=O)n21	253691674	SLXGOVTVKXMTGY-QMMMGPOBSA-N	448.323	4.150	30	1	IIEF	
O=C(OC(C(F)(F)F)C(F)(F)F)N1C[C@H]2[C@@H](C1)[C@@H]2c1ccn(-c2ccc(F)cc2)n1	1772614267	ORKPSOUBYTWGOF-IMRBUKKESA-N	437.315	4.286	30	1	IIEF	
CCCCCCCCCCc1ccc(NC(=O)[C@H](N)C[C@H](F)OP(=O)(O)O)cc1	38152242	AOBJVCONKJVQNW-RTBURBONSA-N	432.473	4.431	30	1	IIEF	
CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2OC)c(Cl)c1	66101370	HYWCNZPMWKYWHG-KIBLKLHPSA-N	442.863	4.137	30	1	IIEF	
O=C(c1cccc(F)c1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@H]21	95877847	HAEFDHOOLNZLJH-DFCKQENNSA-N	444.481	4.354	30	1	IIEF	
O=C(O)CCCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587886628	UMBSPQKJPJYSGO-UHFFFAOYSA-N	434.319	4.338	30	1	IIEF	
N#C[C@H](c1nc2ccccc2s1)[C@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F	962708787	KVQDVNGNYKILDJ-MJEQTWJJSA-N	435.402	4.402	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)C=CSC)CC[C@H]1C)[C@@H]2C(=O)C=C(C)C	2356347048	AERKAIVEEHWRCG-JTTPGKGGSA-N	432.582	4.482	30	1	IIEF	
C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@@H]2[C@H]1[C@H](OC(=O)[C@H](C)CC)C(=O)[C@H]2[C@@H](C)O	85940137	YTOWGNDHXAGFBR-UPLLHAHVSA-N	448.600	4.257	30	1	IIEF	in-man
COc1ccc([C@]2(c3cc(OC)c(OC)c(OC)c3)CC3=C(CCCC3=O)O2)cc1O	1772609394	KAKVMDLDEOYLBT-DEOSSOPVSA-N	426.465	4.098	30	1	IIEF	
O=C(/C=C/c1ccco1)[C@@H]1[C@@H](c2ccco2)[C@@H]2CSCN2[C@]12C(=O)Nc1ccccc12	1911570586	NWCBTURRIGQDTL-YKBQMJTDSA-N	432.501	4.091	30	1	IIEF	
CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H]1CO	95878523	DMOXRIFYDYXMLV-HRNNMHKYSA-N	444.579	4.441	30	1	IIEF	
N#Cc1cccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccc(Cl)c5)C[C@@H]3N4)cc2)c1	100088721	MKLGSQHRWFEYCZ-UBRQYEGLSA-N	449.963	4.007	30	1	IIEF	
C[C@H]1CC/C(=N/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C(=O)O)c(=O)n21	101177258	SLXGOVTVKXMTGY-VPOQNTJUSA-N	448.323	4.150	30	1	IIEF	
Cc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1Br	587881232	JAQSARDETPPQPD-UHFFFAOYSA-N	426.141	4.478	30	1	IIEF	
CCOC(=O)C(=NNc1ccccc1)[C@@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962700090	FKLLFIXGICEDHL-MHECFPHRSA-N	441.572	4.436	30	1	IIEF	
O=C1C=C(c2ccccc2)[C@@]2(C=C1c1ccccc1)N[C@H](C(=O)O)Cc1cc(F)ccc12	962903272	UGRZKIUBQLKWQQ-IGKIAQTJSA-N	425.459	4.370	30	1	IIEF	
N#C[C@H]1CCC[C@@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1	963007274	CJIGURWEOFVXQU-VNOPPTIDSA-N	433.895	4.492	30	1	IIEF	
C#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(=NCc3ccccc3)[nH]1)CCCC2	1857563658	UABOZOMXYKTCLE-UHFFFAOYSA-N	449.558	4.005	30	1	IIEF	
C=C(C)CCC[C@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@@]4(O)[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356306426	MCRKOLHFMSSLCG-CUGBIUFQSA-N	434.661	4.447	30	1	IIEF	
CC=C(C)C(=O)OCC(C)=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C	2356618284	LWOXPQKGXBGCAZ-UJVUDHGPSA-N	432.557	4.076	30	1	IIEF	
O=C1COCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(O)C3(CCCC3)OCC1=N2	40568448	XZWCZDHTOLUFGC-KRWDZBQOSA-N	448.288	4.135	30	1	IIEF	
CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCCOC)nc1-c1ccc(C#N)cc1	82159819	PYEDAKMQDFKVQX-UHFFFAOYSA-N	443.551	4.434	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C=C(C)C)[C@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)/C(C)=C\C	238772424	CKRLLHSGECDUOT-WGRVPDDLSA-N	430.541	4.401	30	1	IIEF	
COc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c(Cl)c1	473200935	LRNMGFFNEWNSOE-UHFFFAOYSA-N	433.848	4.347	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C2CN(C(=O)OC(C)(C)C)C2)N1	587762511	SPLUABNHPXCSOM-YUNKPMOVSA-N	438.341	4.098	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)([C@@H]2CCN2C(=O)OC(C)(C)C)N1	587762994	WHKHIIYUSBMHOA-UFAGZECESA-N	438.341	4.241	30	1	IIEF	
Nc1c([N+](=O)[O-])ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C(F)(F)F	587892398	GNKGCEBXIBFKBA-UHFFFAOYSA-N	446.212	4.213	30	1	IIEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(Cl)cc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12	1772597408	IZZXTCCQWMFDNQ-ZTNCUKJMSA-N	444.911	4.415	30	1	IIEF	
CC(=O)C=Cc1c(CO)cc(O)c2c1O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]21C	2356538221	WHSVMLKIVYFFBS-ZXPDSPNFSA-N	428.569	4.394	30	1	IIEF	
OCCCCCCCCCCCCCCCC/N=C1/SC[C@@H]2[C@@H](O)[C@H](O)CCN12	1772651940	DUZVOQYLKHKGJO-MKTIXIMESA-N	428.683	4.339	30	1	IIEF	
CC1=C[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C	2356601087	IOBNBRRIMVICEY-DALXIKIASA-N	433.592	4.405	30	1	IIEF	
C=C1C[C@H](OC(=O)C2=C(C)OC2)[C@H](C(C)C)[C@@H]2[C@@H]1C[C@@H](OC(=O)C(C)=CC)[C@H]2C(C)=O	2356627125	WYABLCZFBNCHMK-RRWKQDFOSA-N	430.541	4.154	30	1	IIEF	
C[C@@H]1SC2=NC3=C(c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)N2C1=O	1626650	SBLIENYMLFEZBF-BTDLBPIBSA-N	425.307	4.431	30	1	IIEF	
N#CN/C(=N/Cc1cccnc1)Nc1cccc(/C(=C\CCCC(=O)O)c2cccnc2)c1	13796587	YKMLNPDQLWRQKS-AUEPDCJTSA-N	440.507	4.202	30	1	IIEF	
C=C[C@]1(C)CC[C@H]([C@H](C)C(=O)[C@H](C=C(C)C)OC(C)=O)[C@]12C(=O)Oc1ccccc1C2=O	17220087	VLAIOKFPOXWDDO-RJXYPKSVSA-N	438.520	4.480	30	1	IIEF	
COC(=O)/N=C1/NC[C@@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)N1	27706291	WLDOPIPWANTOGQ-NRFANRHFSA-N	431.492	4.201	30	1	IIEF	
CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)c(F)c2)cc1)C(=O)O	29038525	RBSIIEZEHKNSIW-CWVNLOTRSA-N	437.508	4.000	30	1	IIEF	
Cn1cnc2c(C#N)nc(-c3ccc(OCCCN4CCCC4)c(C(F)(F)F)c3)cc21	58538025	PRKCPVVVFQOIRM-UHFFFAOYSA-N	429.446	4.390	30	1	IIEF	
N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc(F)cc2)[C@H](CO)N3)cc1	95878431	VNCYIMGISKVFKO-IEZKXTBUSA-N	427.479	4.354	30	1	IIEF	
O=C1C[C@H](SCCO)/C(=C/C#Cc2ccccc2)[C@H]1[C@H](SCCO)c1ccccc1	100976148	SWNANCWGLJBPGA-IHUVJCCASA-N	438.614	4.114	30	1	IIEF	
N#Cc1cc(Cl)cc(Oc2c(CCOc3cccnc3)c[nH]c(=O)c2Br)c1	140168291	ZEMGQXMMRIHYBT-UHFFFAOYSA-N	446.688	4.471	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(N3CCOCC3)cc2)N1	587774037	LQFADXXYLRBQEH-NYHFZMIOSA-N	444.348	4.116	30	1	IIEF	
COc1ccccc1/C=C/C(=O)c1ccc(O)c(/N=N/c2ccc(S(N)(=O)=O)cc2)c1	1772583181	RPUNLOAMQPUISV-OOKDBAKPSA-N	437.477	4.360	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)/C(C)=C/C)CC[C@H]1C)[C@@H]2OC(=O)/C(C)=C/C	13299784	SRBBDMVRDLLMJD-GHNYXXHFSA-N	430.541	4.298	30	1	IIEF	endogenous,in-man
COc1ccc(CCCC(=O)N[C@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1	45506178	FQMPCLYFSSMAJX-HSZRJFAPSA-N	435.572	4.354	30	1	IIEF	
CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@](=O)(O)CCN)NC(C)=O	56871182	XOTQMGVPVQJEGK-BJPOSOMNSA-N	448.585	4.270	30	1	IIEF	
CCO[C@H]1CC[C@@](CS)(C(=O)N[C@@H](Cc2cccs2)C(=O)Nc2ccccc2)CC1	100821454	YIYARPRQBQBDKN-GREBRCKQSA-N	446.638	4.309	30	1	IIEF	
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]12O[C@H]1C[C@H](C)CN[C@@H]1[C@H]2C	238741316	CLEXYFLHGFJONT-BVGOYMGFSA-N	425.613	4.181	30	1	IIEF	
CCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)CC(=O)c2ccc3c(c2O1)CCCC3	587511634	MMJBERDNJJLJMU-LVXARBLLSA-N	441.568	4.452	30	1	IIEF	
Cc1nn(Cc2ccccc2)c(C#N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880947	DALPCXMVPJGKQQ-UHFFFAOYSA-N	437.330	4.129	30	1	IIEF	
CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	3978123	PMISPNORJONCHB-NAZIUYNRSA-N	438.520	4.198	30	3	IIEF	in-vitro
COc1cc(C)ccc1Oc1nc(C)ccc1/C(=N/O)N1CCN(c2ccccc2)CC1	72100908	GLGVJWGGQGVCCD-PNHLSOANSA-N	432.524	4.457	30	1	IIEF	
CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCc2cc(F)ccc2C1	141978609	OBVWPDZIMHUUSX-RRPNLBNLSA-N	438.506	4.440	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@]2(O)CC[C@]3(C)[C@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O	257453254	JFVYPWSFDLYZKB-AQAPCZEUSA-N	435.564	4.162	30	1	IIEF	endogenous,in-man
CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(CC)c1N	587880007	BBUVLVLSLJYDIV-UHFFFAOYSA-N	433.335	4.025	30	1	IIEF	
Cc1ccccc1NC(=O)[C@@H](Cc1ccccc1)NC1=C/C(=N/O)c2ccccc2C1=O	1857540098	OKZFHEZEJOOLCQ-DJZNWEJSSA-N	425.488	4.093	30	1	IIEF	
CS(=O)(=O)c1ccc(CNc2cc(C(F)(F)F)c(C#N)c3nc4ccccc4n23)cc1	1857570643	MWNXMYMBMVEURL-UHFFFAOYSA-N	444.438	4.394	30	1	IIEF	
CC(C)Oc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2	14958224	OHSODMATVZZWII-UHFFFAOYSA-N	431.880	4.374	30	1	IIEF	
C=CCNC(=O)[C@@]1(N(CC(C)(C)C)C(=O)c2cccnc2)CCCc2cc(OC)ccc21	28953469	YCCGKLMXLLZRMB-AREMUKBSSA-N	435.568	4.113	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCCC	102349081	YWUPRHBHZVEMHK-GRPWRLQVSA-N	448.600	4.094	30	1	IIEF	
Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br	587893115	LWGHWWXJPXRRCP-UHFFFAOYSA-N	430.104	4.188	30	1	IIEF	
C=CCC(C)(C)c1nc2c(N)nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc2[nH]1	587954283	MZGNORXDPPHRCB-UHFFFAOYSA-N	442.502	4.388	30	1	IIEF	
N#CCC[C@@]1(c2ccc(C#N)cc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963193258	ZIPULFHDJINFKM-ICSRJNTNSA-N	433.817	4.377	30	1	IIEF	
COc1cccc(COc2cc(OC[C@H]3CO3)cc3oc4c(OC)cccc4c(=O)c23)c1	1772584149	RDLZWAVKDMCKPM-SFHVURJKSA-N	434.444	4.320	30	1	IIEF	
O=C1C=CC(=O)c2c1ncn2C[C@@H]1C[N@@]1C(c1ccccc1)(c1ccccc1)c1ccccc1	1857621853	NASRDRWUOMAFBA-GPNASLBKSA-N	445.522	4.495	30	1	IIEF	
N#Cc1ccc([C@H](O)CCNC2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)cc1	1857633097	GNVBUDMMEULDCY-OAQYLSRUSA-N	448.445	4.167	30	1	IIEF	
C=C[C@](C)(O)C=CC=C(C)C[C@@H](OC(=O)C(C)=CC)[C@H](OC(=O)C(C)=CC)C(C)(C)O	2356511029	VHVXFUYCIKRRIM-CZSZKKDXSA-N	434.573	4.343	30	1	IIEF	
CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C	2356725869	MZRDRLOYHFZNCS-ASHDZSEASA-N	431.576	4.469	30	1	IIEF	
N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4207550	SHYDVMIIXGZVGZ-AEFFLSMTSA-N	433.251	4.023	30	1	IIEF	
COc1ccc2c(c1OC)[C@@H](Cc1ccc(CC=O)cc1)N(C(=O)c1ccccc1N)CC2	963153643	AVTYBTWCMKHVCD-HSZRJFAPSA-N	444.531	4.010	30	1	IIEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@]4(OC)[C@@H](C(=O)O[C@@H](C)[C@H]4C)[C@@H]3C2=CO1	2356454771	XGXRGYADYVZCTF-KFZAAHPLSA-N	448.943	4.408	30	1	IIEF	
C=C1CCCC(C)(C)[C@@H]1CC[C@]1(C)c2c(O)cc3c(c2O[C@H]1CO)C(=O)C=C(OC)C3=O	2356615322	FOTKGFOGIIZYTA-AUYISRGKSA-N	440.536	4.475	30	1	IIEF	
CCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	44032136	YNGKHDGMHKHRLC-ZSXJVMONSA-N	432.642	4.064	30	1	IIEF	
CCNC(=S)NN=C(c1cccc(Br)c1)c1cccc(Br)c1	45372748	CXQWYHDDYQTDBT-UHFFFAOYSA-N	441.192	4.448	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587730007	FBJMKTWJQOJSGY-VELBRHGASA-N	445.332	4.377	30	1	IIEF	
CCN(CC)CCSc1nc(N)c(C#N)c(-c2cccc(Br)c2)c1C#N	35087234	BACVYUGZPXWVNF-UHFFFAOYSA-N	430.375	4.271	30	1	IIEF	
N#CCCCn1c(CN2C(=O)/C(=N/OCC(F)(F)F)c3ccccc32)nc2ccccc21	43121674	ZBIFHEQJLPRYHG-VFCFBJKWSA-N	441.413	4.170	30	1	IIEF	
CC[C@@H](C(=O)O)N1Cc2sc(C#Cc3ccc(-c4ccccc4)cc3)cc2S1(=O)=O	95602083	VNQRWROOTZIALG-FQEVSTJZSA-N	437.542	4.182	30	1	IIEF	
O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95874506	DOLYNPQUDYQKRG-NXCFDTQHSA-N	447.554	4.044	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O	103149671	HQUZOQGUMKRRHU-XCWUJOPBSA-N	432.557	4.332	30	1	IIEF	
CC(C)C/C=C/[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	137575961	OCRDPCHFPJSJIE-CEDIOZQJSA-N	430.629	4.287	30	1	IIEF	
N#CC1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCOCC1	587883247	CHRCLMALLCLKIH-UHFFFAOYSA-N	427.331	4.276	30	1	IIEF	
COC(=O)c1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F	587892553	AMUZZTKQCPSCRL-UHFFFAOYSA-N	428.674	4.283	30	1	IIEF	
CCOC(=O)c1ccc(N/N=C(\C(=O)c2ccc(Cl)cc2)c2nc(C)cc(O)n2)cc1	66259679	BDOCBIRJJHGXKX-ZXVVBBHZSA-N	438.871	4.020	30	1	IIEF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CC#N)c(C(C)(C)C)c2c1	587621786	ZXOFVUFWTOZSLT-UHFFFAOYSA-N	442.497	4.249	30	1	IIEF	
C=C(C)[C@@H]1Cc2c(O)c(C(=O)[C@H](C)CC)c(O)c(Cc3c(O)c(C)c(CC)oc3=O)c2O1	2356507855	IWSMQZHOBSLDCV-XIKOKIGWSA-N	442.508	4.327	30	1	IIEF	
CC=C(C)C(=O)OC[C@H](C)[C@H]1[C@H](O)[C@@H]2O[C@@]2(C)CCC=C(C)C[C@H]1OC(=O)C(C)=CC	2356609850	AIYUBYPLDAUXRO-WGFGMXLISA-N	434.573	4.275	30	1	IIEF	
COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	100057126	HZSXFUZBKDWLJU-LGGPRVQUSA-N	432.524	4.157	30	1	IIEF	
O=C1C[C@H](SCCO)/C(=C/C#Cc2ccccc2)[C@@H]1[C@@H](SCCO)c1ccccc1	169338355	SWNANCWGLJBPGA-TXRXHARISA-N	438.614	4.114	30	1	IIEF	
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(CN3CCOCC3)cc2[nH]1	587090059	IZINMDTUUUXDQY-UHFFFAOYSA-N	435.290	4.320	30	1	IIEF	
CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3cccc(Br)c3)c2C)C1=O	1857621623	BVTKRSYEKYDULX-UHFFFAOYSA-N	429.314	4.207	30	1	IIEF	
CC1=C(C(=O)OCC(C)C)[C@H](c2cc([N+](=O)[O-])ccc2O)C2=C(CCC(C)(C)C2=O)N1	1857744961	APYNWJCVABYGBT-IBGZPJMESA-N	428.485	4.104	30	1	IIEF	
COc1cc(OC)c(/N=C(\O)C/N=C(\O)Cn2c(C)cc3ccccc3c2=O)cc1Cl	20112514	JXWBSXWTOMTAJJ-UHFFFAOYSA-N	443.887	4.225	30	1	IIEF	
CCOC(=O)C1=C(C)N/C(=C/c2c(C)nn(-c3ccc(C(F)(F)F)cc3)c2Cl)C1=O	95591083	RMALJGWRSDMBSO-OQLLNIDSSA-N	439.821	4.203	30	1	IIEF	
O=C1C([C@@H]2NCCc3ccccc32)=C(O)C[C@@H](c2c(F)cccc2Cl)[C@@H]1n1cncn1	101923694	WXBBPTBNJLNSFC-ARBPTSGCSA-N	438.890	4.067	30	1	IIEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1nc(Cl)c(C(F)(F)F)cc1Cl	103179996	ZBAXIVVTFVUNED-DHRITJCHSA-N	436.217	4.083	30	1	IIEF	
CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)C[C@H]1C#N)CC2=O	587481926	YBMDGGDSGSCXRG-IQGLISFBSA-N	434.492	4.231	30	1	IIEF	
COC(=O)[C@H]1[C@@H](c2ccc(CNc3nccc(C)c3NC(=O)CC#N)cc2)[C@H]2CC[C@@H]1C2	28352182	HZSXFUZBKDWLJU-YUVXSKOASA-N	432.524	4.157	30	1	IIEF	
CCOP(=O)(CCN1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1)OCC	66058852	KNHYTBXWQYRMRI-JFMUQQRKSA-N	441.468	4.094	30	1	IIEF	
Cc1ccc(-c2ccc3ncc4c(c3n2)n(-c2ccc(C(C)(C)C#N)cc2)c(=O)n4C)cn1	118537755	MFAPMNAQTNFDRX-UHFFFAOYSA-N	434.503	4.444	30	1	IIEF	
O=CNc1ccc(OC(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892113	YTZJNANUUZDQCH-UHFFFAOYSA-N	445.224	4.171	30	1	IIEF	
N#Cc1ccc([C@@H]2CS(=O)(=O)Oc3c2c(C2CC2)nn3-c2ccccc2Cl)cc1	1857539547	UIKKEFDKHAVWOQ-INIZCTEOSA-N	425.897	4.129	30	1	IIEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=CC[C@H](C)OC(=O)C(C)=CC)CC[C@H]2[C@@H](O)C1=O	2356523318	NBNCHLXKJUATKJ-BPWAHIGISA-N	446.584	4.321	30	1	IIEF	
C=C(C)[C@H](O)CC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3c(O)cccc3O)cc(O)c2O1	299831183	XZRJQSDEPCZQRW-KGHRGNIVSA-N	438.476	4.287	30	1	IIEF	
COc1cccc(-c2ncncc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587880589	SICSABJZGKHCPN-UHFFFAOYSA-N	426.303	4.169	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)C1=CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	2356685764	DINLEWSRQRXQCK-WHCILCEWSA-N	436.504	4.118	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)C#Cc2ccccc2)[C@]13C(=O)O	194955523	XOWPLIWTGFHDCN-TTYKDAMDSA-N	432.560	4.324	30	1	IIEF	
COc1cc(C(=O)NC(C)(C)C)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878595	LQLWFMXNRUKSPG-UHFFFAOYSA-N	447.362	4.241	30	1	IIEF	
CCc1nc(Br)sc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587897625	MUHAXZOUFDHQAM-UHFFFAOYSA-N	432.170	4.485	30	1	IIEF	
O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)C(=O)c2ccccc21	1857559810	NLPXXGDYLOFJCZ-JOCHJYFZSA-N	430.891	4.443	30	1	IIEF	
O=C1CNCC2=C1[C@@H](c1cccc(Oc3ccc(Cl)c(Cl)c3)c1)c1c[nH]nc1N2	118046231	LMVFPPYKASLLDY-IBGZPJMESA-N	427.291	4.493	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(C#N)c(C2CC2)c1	473201049	QUSWEOQKURTIDV-UHFFFAOYSA-N	434.452	4.435	30	1	IIEF	
C#CCNC(=O)Nc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587568700	CTHKOEAVAHGNIJ-OFVILXPXSA-N	428.444	4.024	30	1	IIEF	
N#Cc1ccc(CN2CCC3(CC2)Oc2ccccc2C(=O)[C@H]3C(=O)c2ccco2)cc1	587583613	UERTXGLIPQRPJB-QHCPKHFHSA-N	426.472	4.260	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1sc(C(=O)O)cc1Br	587896835	QFLWPABZNLMNFH-UHFFFAOYSA-N	447.137	4.226	30	1	IIEF	
CCN(CC)CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1	13682399	FQGVUAQWOXXERW-UHFFFAOYSA-N	425.895	4.450	30	1	IIEF	
CCCCC#C[C@H]1C=C[C@H](Oc2cc(OC)c(OC)c(OC)c2)[C@@H](COC(=O)OCC)O1	13782956	AMVKWTQCXHLFRT-LQBOVUBWSA-N	448.512	4.150	30	1	IIEF	
CC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](C)c1ccc(F)cc1	58650452	SDPVRVXJUYISFJ-CTPANLQCSA-N	447.514	4.238	30	1	IIEF	
N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3cccc(F)c3F)CC2)cc1	72185163	UTFMUFSYZYTQRD-DEOSSOPVSA-N	432.474	4.215	30	1	IIEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(O)=C(/C(C)=N/Cc3ccccc3)C(=O)[C@@]12C	82052645	BTJRBZQKEDEOKE-IZEYGWMZSA-N	433.460	4.199	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(O)cc1	82231164	JPZHAXKUXRHTJU-QJBKUUQYSA-N	439.508	4.331	30	1	IIEF	
Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)n1	473112712	DERZRTLFSWSCEN-UHFFFAOYSA-N	435.465	4.396	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C12CC2	587595118	OTVUHIFIZUJYJM-OKDKDVNESA-N	448.475	4.016	30	1	IIEF	
Cc1nccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)n1	1857607880	UGEWLLXMHRIHRS-UHFFFAOYSA-N	449.461	4.235	30	1	IIEF	
COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC3=O)C(C)(C)[C@@H]4CC[C@]12C	2356343175	LGIBRQVYYFOBSF-RSRCJEMESA-N	442.552	4.291	30	1	IIEF	
CC#CC#CC=C1C=C[C@]2(CC[C@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)CO2)O1	2356618229	KBYDPKQBDCSBAD-MDNUFGMLSA-N	446.421	4.006	30	1	IIEF	
COc1ncccc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C	13679714	FNOJODPBNQXNDZ-UONOGXRCSA-N	433.434	4.112	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c1O[C@@H](c1ccc(O)c(O)c1)CC2=O	14727546	AZJHCBAWHISFNV-WIYYLYMNSA-N	440.492	4.204	30	1	IIEF	biogenic
Cc1ccc(CNc2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3F)n2)o1	82151397	BOTQDRYMKXXIOQ-UHFFFAOYSA-N	432.459	4.066	30	1	IIEF	
C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)(C1(C)C)[C@]2(O)OC	85546285	FUHJMCGSRIWMEM-FQPZXIKYSA-N	436.548	4.107	30	1	IIEF	biogenic,in-vitro
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCC(C)C)C3	85594179	SKBHDYXJLWDAEW-KHCICDEESA-N	430.497	4.026	30	1	IIEF	biogenic,in-vitro
CC/C=C\C/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\[C@@H](CCC(=O)OC)OC(C)=O	102185824	VNMUCAJMMSZIGB-PMPMEWTASA-N	444.524	4.097	30	1	IIEF	
CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCOc2ccccc2C1	169700368	NNHCQEPHZJRECK-SVBPBHIXSA-N	436.515	4.137	30	1	IIEF	
Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Oc1ccccc1	587887185	DIBSFDHJCJGCIK-UHFFFAOYSA-N	426.303	4.473	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1sc(Br)cc1C(=O)O	587895776	GSEAQMDVSQSYSY-UHFFFAOYSA-N	447.137	4.226	30	1	IIEF	
C=CCN(CC=C)C(=O)Oc1c(OC)ccc2cc3[n+](cc12)CCc1cc2c(cc1-3)OCO2	653895469	WLYARFKOSWTZEK-UHFFFAOYSA-N	445.495	4.261	30	1	IIEF	
C#CCN1C(=O)[C@]2(NCCc3c(Cl)cc(Cl)cc32)c2cc(Br)ccc21	963114964	YJTDOAIOXZIRJL-LJQANCHMSA-N	436.136	4.125	30	1	IIEF	
CC[C@H](C(=O)O)N1Cc2sc(C#Cc3ccc(-c4ccccc4)cc3)cc2S1(=O)=O	95602084	VNQRWROOTZIALG-HXUWFJFHSA-N	437.542	4.182	30	1	IIEF	
CC(C)C#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1	95873450	YJKAKPLVZKKVOE-GSDHBNRESA-N	431.580	4.151	30	1	IIEF	
COc1cc(/C=C/C(=O)/C(CCC(=O)O)=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O	139230204	JUSVRAUBXFREII-PFIXIAJHSA-N	440.448	4.088	30	1	IIEF	
C=C1C[C@H]2[C@@H]3C=C(OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(OC(C)=O)C(C)=O	169302543	YKXSEFIPJPYKHU-INBGZVBYSA-N	440.536	4.242	30	1	IIEF	
N#C[C@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc[n+](Cc2cccc(Cl)c2)c1	169730370	JZJGOQKWLKRITH-TZIWHRDSSA-N	442.882	4.424	30	1	IIEF	
COCCOc1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882580	GWLBCUGKSPMLQK-UHFFFAOYSA-N	426.727	4.382	30	1	IIEF	
COC(=O)c1cc(=O)c2c(C(F)(F)F)ccc(C#Cc3cc(Cl)ccc3OC)c2[nH]1	587914600	KLJLBIGXLQBMQV-UHFFFAOYSA-N	435.785	4.395	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O[C@@H](C(=O)OCC)c1ccccc1)C(C)=CCC[C@@]1(C)O[C@@H]21	1857627659	SIJOMZBSBXQMFT-QALPMFHESA-N	426.509	4.062	30	1	IIEF	
C[C@H]1[C@]2(CC[C@@](C)(O)CO2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O	2356478180	VIICIDHJJSSKLQ-AYDSSVRZSA-N	444.612	4.152	30	1	IIEF	
CS(=O)(=O)c1cc(C#N)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@H](CC(=O)O)CC1	36190271	AZOCOBMVJZZNML-AWEZNQCLSA-N	442.924	4.123	30	1	IIEF	
Cc1nc(C)c(C(=O)NC2CCN([C@H](c3ccc(C#N)cc3)c3cccnc3)CC2)s1	72103303	OSWQEFZHUBSSIM-JOCHJYFZSA-N	431.565	4.010	30	1	IIEF	
CCOC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12	299811949	GOGXJJFEGIQAEA-HSKKBPTDSA-N	438.564	4.095	30	1	IIEF	
COC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(Cl)c1F	587894217	DHIRMGHPJMQXIO-UHFFFAOYSA-N	428.674	4.283	30	1	IIEF	
C#CCSc1nc(=NC(=O)Nc2ccc(Br)cc2C(F)(F)F)s[nH]1	1857550482	SCGNDGBVAAXPEO-UHFFFAOYSA-N	437.266	4.111	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C(C)=CC)[C@@H]1[C@H]2OC(=O)CC(C)C	2356600130	BCKMCHMSWVUZES-DKDSEFGBSA-N	432.557	4.378	30	1	IIEF	
CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32CO)[C@@H]2C[C@@H](O)C(C(C)=O)=C[C@@]21C	2356804187	XRXUHMYCVQOMET-BYBPFRLTSA-N	446.628	4.446	30	1	IIEF	
CCOC(=O)[C@](Cc1ccccc1)(Nc1ccccc1OC)[C@H](O)c1ccc(C#N)cc1	206047621	ZGBQGTWKUAPDTE-AOYPEHQESA-N	430.504	4.257	30	3	IIEF	
Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#Cc1ccccn1)c1ccc(C#N)cc1	13554075	WKAGYWLHSJYLDM-HHHXNRCGSA-N	429.483	4.264	30	1	IIEF	
COCCN1CCC(c2nc(-c3ccncc3)c(-c3ccc4c(c3)CC/C4=N\O)[nH]2)CC1	40916417	FHLPPWQXRSKHLJ-QUPMIFSKSA-N	431.540	4.089	30	1	IIEF	
CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(OC)[C@H](C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1	144991025	XGXRGYADYVZCTF-OPLDBLFRSA-N	448.943	4.408	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](c2nc3cc(C#N)cc(Br)c3[nH]2)C(F)(F)C1	587132296	PODAVKPBJPBWNE-SNVBAGLBSA-N	427.249	4.167	30	1	IIEF	
CC(=O)N(C1=C(Cl)C(=O)c2ccccc2[C@]12CC(=O)c1cc(C)cc(N)c1O2)C1CC1	587382403	PMXMRNDLJMSADO-XMMPIXPASA-N	436.895	4.096	30	1	IIEF	
Cc1nnc2n1-c1ccc(C#CCOc3cccnc3)cc1C(c1ccccc1Cl)=NC2	13821106	FMXRCLHEYDEDDR-UHFFFAOYSA-N	439.906	4.406	30	1	IIEF	
C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2[C@H]([C@H](C)O)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12	257712456	YTOWGNDHXAGFBR-OHUPGNNBSA-N	448.600	4.257	30	1	IIEF	endogenous,in-man
CC1(C)O[C@@]23O[C@H]1C(=O)C=C2[C@@H]1CC[C@@H]2Cc4c([nH]c5ccccc45)[C@]2(C)[C@@]1(C)C[C@H]3O	2356369632	SMUWWVMLCRYVKW-AMHOZZCTSA-N	433.548	4.178	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)C=C(C)C	2356694705	CRCKCKAHSQHPGB-ZUKXAPFFSA-N	430.541	4.401	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)cc2oc3c(OC)c(O)c(CC=C(C)C)cc3c(=O)c2c1O	14727615	HBJSWNACVJQLBC-MRXNPFEDSA-N	426.465	4.060	30	1	IIEF	biogenic
C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@@H]1OC(C)(C)O[C@]13CC(=O)C(C)=C([C@H]1OC(C)(C)O[C@@H]12)C3(C)C	73369318	XJGPBSYSHGUSPT-CWWDRGGSSA-N	446.584	4.059	30	1	IIEF	
CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCC#N)cc1	82192319	BPKDGMVBBWCPJR-XHBRLSRFSA-N	445.563	4.039	30	1	IIEF	
O=C(CCCCCCNC(=O)c1ccc([C@]2(c3ccc(F)cc3)CCCO2)cc1)NO	118145073	ABGCEFDJNXIKQT-DEOSSOPVSA-N	428.504	4.065	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c([C@@]2(CC#N)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587589444	ORRBBYFICDHXAS-NLFFAJNJSA-N	446.459	4.285	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(c2cccc(Br)c2)N1	587682780	VIDTVQGDOZXTRE-DYZYQPBXSA-N	427.111	4.327	30	1	IIEF	
Nc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1Br	587892112	KWQZCDREQXXCNG-UHFFFAOYSA-N	448.094	4.327	30	1	IIEF	
Cc1c([C@]2(C)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C#N)c2n1CCC2	963166152	CMLRUGLVTYMCTF-XOBRGWDASA-N	437.849	4.149	30	1	IIEF	
COc1ccc([C@]2(CS(C)(=O)=O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963191057	GOZVFJHSDJAYKG-CLJLJLNGSA-N	446.572	4.106	30	1	IIEF	
COc1cc2oc(-c3ccc(NC(=O)c4ccc(C#N)cc4)cc3)cc(=O)c2c(O)c1OC	1857575271	XYUZPQNHCVZESM-UHFFFAOYSA-N	442.427	4.307	30	1	IIEF	
CCN(CC)c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCO2	28963222	NKOIQIIJJUFFDP-UHFFFAOYSA-N	430.896	4.043	30	1	IIEF	
CC(C)N1CCC(Oc2ccc3c(c2)cc(C(=O)N2CCC(F)(F)CC2)n3CC#N)CC1	40430119	YNWCMSVQZYRISW-UHFFFAOYSA-N	444.526	4.288	30	1	IIEF	
COc1ccc(OCCCC#N)c(CCNC(=S)Nc2ccc(Br)cn2)c1	40863879	NAMFTYQSPOXGDQ-UHFFFAOYSA-N	449.374	4.064	30	1	IIEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	103994202	OJDMYESQTOLRLL-PMIVHWTLSA-N	430.457	4.229	30	1	IIEF	
Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)nc1Br	587889784	AXBJJKOVLLIOAK-UHFFFAOYSA-N	447.547	4.097	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(OC(F)(F)F)c1	587892085	XXOYFONNTHOSOQ-UHFFFAOYSA-N	446.208	4.301	30	1	IIEF	
CN1CCc2c(Br)cccc2[C@@H]1c1ccccc1B1OC(C)(C)C(C)(C)O1	963269037	DOFXWUMIFYVRPD-HXUWFJFHSA-N	428.179	4.326	30	1	IIEF	
C[C@H]1C[C@@](O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)C[C@@H](C)O1	1772634199	WIYHPJAGCZJKOL-YEZXQBTPSA-N	449.555	4.297	30	1	IIEF	
CC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@@H]1CC(=O)[C@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@H]12	2356768792	WLKZRTPUMRBWMX-VRHXHIKOSA-N	438.520	4.198	30	1	IIEF	
CC(C)(C)c1ccc(CCC(=S)NCc2ccc(NS(C)(=O)=O)c(C#N)c2)cc1	36487490	GAFFQNLNDUKVJV-UHFFFAOYSA-N	429.611	4.277	30	1	IIEF	
CC1(C)Cc2c(C#N)c(SCCc3c[nH]c4ccccc34)nc(N3CCOCC3)c2CO1	219344619	MURWVVMLSFJJSH-UHFFFAOYSA-N	448.592	4.457	30	1	IIEF	
COC(=O)c1nc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587881733	YTLGWAODPBPSOB-UHFFFAOYSA-N	446.117	4.192	30	1	IIEF	
CC(C)(C)OC(=O)Nc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587889414	ZMTHJPWBXLVJJK-UHFFFAOYSA-N	434.323	4.446	30	1	IIEF	
CN(C)CCN(C)c1ccc(C#N)c(CN2CCN(c3ccc(Cl)cc3Cl)CC2)c1	1911570380	BICXRBFIWTUGQY-UHFFFAOYSA-N	446.426	4.185	30	1	IIEF	
COC(=O)C1=C(c2ccccn2)N(Cc2ccc(Cl)cc2)[C@H](c2ccccn2)CC1=O	28971161	ANFLAHGQFJOLID-FQEVSTJZSA-N	433.895	4.230	30	1	IIEF	
COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccccc2c1=O	103997603	YOVRYKDGKZQDQH-KWLPWJRRSA-N	437.492	4.427	30	1	IIEF	
N#CCCn1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccncc2)n1	587581202	KTBYBSXRFVBJPG-BWKNWUBXSA-N	438.443	4.267	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(C#N)c(NC(=O)C(C)(C)C)c2)N1	587742219	JXSOBRRRPBUTCH-NSPYISDASA-N	445.336	4.463	30	1	IIEF	
C=CCc1cc2c(cc1OC(C)(C)[C@@H]1C[C@]34C[C@@H](CC=C)C(=O)C[C@]3(OCO4)O1)OCO2	2356537496	UQRCDWFJPARMMK-IMYILZHDSA-N	442.508	4.085	30	1	IIEF	
O=C(c1ccccc1F)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccc(F)cc3)ccc1N[C@H]2CO	95794898	IDYYQGWMPBEZJG-MZBJOSPHSA-N	444.481	4.354	30	1	IIEF	
Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n1	473122158	RGXCRHHIPHNJDG-UHFFFAOYSA-N	435.465	4.396	30	1	IIEF	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(C(F)(F)F)cnc2[nH]1	587086600	DYLLGIHVEBWBJI-UHFFFAOYSA-N	431.161	4.059	30	1	IIEF	
CCNc1cc(OC)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]	587877813	HLIWZTNCDKYULC-UHFFFAOYSA-N	436.295	4.052	30	1	IIEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H](C2=CC(=O)[C@]3(O)C[C@H](O)CC[C@]3(C)C2=O)[C@@]1(C)CCO	2356803459	XCQYIZBLSPJVSA-NYNVOYJGSA-N	448.644	4.224	30	1	IIEF	
Cc1ccc(C(=O)NCC2=C[C@@H]3Oc4ccccc4C(=O)C3=CN2c2ncccc2C)cc1	45284865	QEYSQIPVTYIKAL-DEOSSOPVSA-N	437.499	4.360	30	1	IIEF	
COc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(N)C(=O)N1c1ccc(-c2ccon2)cc1	96176461	OEAWDJCECNRYGY-QFIPXVFZSA-N	431.492	4.266	30	1	IIEF	
C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2[C@H]([C@H](C)O)C(=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	257712457	YTOWGNDHXAGFBR-RHIREJSZSA-N	448.600	4.257	30	1	IIEF	endogenous,in-man
C#CCN(Cc1nc2cc(F)cnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	587190471	KIZAMIMYCFWJIZ-UHFFFAOYSA-N	426.451	4.481	30	1	IIEF	
NNc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cs1	587897805	VTGJKIFOFFNJQU-UHFFFAOYSA-N	431.348	4.113	30	1	IIEF	
C=C(C)C(=O)Cc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3	1857539196	OBJDSALHRCAVRX-UHFFFAOYSA-N	434.444	4.449	30	1	IIEF	
O=C(/C=C/c1cn(S(=O)(=O)c2ccccc2[N+](=O)[O-])c2ccccc12)c1ccncc1	1857631367	KSYMIKZIUDWRQL-MDZDMXLPSA-N	433.445	4.078	30	1	IIEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1c(C)c(-c2ccc(C(C)(C)C)cc2)nn1C	103222590	MYJVLXAPWSPBGW-BYNJWEBRSA-N	448.567	4.369	30	1	IIEF	
C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3cccc(C#N)c3[nH]2)C[C@@H](C)O1	586968213	LPQHUZXXFKEHJA-HUUCEWRRSA-N	430.537	4.284	30	1	IIEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1-c1nc(C2CC2)no1	587881102	NHOYPNWMLZQNLY-UHFFFAOYSA-N	441.318	4.213	30	1	IIEF	
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cc(C#N)ccc2-c2nnn[nH]2)cc1	13823667	LATFLKWVARBGTD-UHFFFAOYSA-N	447.930	4.138	30	1	IIEF	
CC(C)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2	14958259	BARSDGIGYLFJFE-UHFFFAOYSA-N	430.896	4.407	30	1	IIEF	
C#Cc1ccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1	28868980	WOZSFGJKUOKIMV-UHFFFAOYSA-N	430.379	4.307	30	1	IIEF	
COc1ccccc1CCNc1ncc(C(=O)N2CCCCC2)c(-c2ccc(C#N)cc2)n1	82158811	GULSKEGZZNJGQM-UHFFFAOYSA-N	441.535	4.305	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@@]2(O)CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	86038619	JFVYPWSFDLYZKB-JOWWRFIRSA-N	435.564	4.162	30	1	IIEF	in-man
COC(=O)C1=C(C(=O)O)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccccc2)cc1	299858321	DPYGMLIJELGOBS-FQEVSTJZSA-N	431.488	4.195	30	1	IIEF	
C=CCNS(=O)(=O)c1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586992981	CLTBSHVVTUCHAH-UHFFFAOYSA-N	442.496	4.283	30	1	IIEF	
C#CCN(Cc1nc2ccc(CO)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	587193393	JAJKIVVEIVIMBN-UHFFFAOYSA-N	437.499	4.440	30	1	IIEF	
COC(=O)c1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587341867	ZDBKLVDCWPTRCW-RDGATRHJSA-N	431.419	4.486	30	1	IIEF	
COc1c(Br)cc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877364	GWFHKQVNKVVOMQ-UHFFFAOYSA-N	442.140	4.057	30	1	IIEF	
Cc1nn(C(=O)OC(C)(C)C)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879478	QGBTVRTVMKXKGT-UHFFFAOYSA-N	436.339	4.300	30	1	IIEF	
CCN(CC)CCNc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882397	XVXUTWZHRPABOG-UHFFFAOYSA-N	432.395	4.458	30	1	IIEF	
CCOC(=O)c1sc(N/N=C/c2c(-c3ccccc3)nc3sc(CC)nn23)nc1C	1857561806	QLCVXILIPFXGTO-SRZZPIQSSA-N	440.554	4.408	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(CO[C@H](C(=O)OCC)c1ccccc1)=CCC[C@@]1(C)O[C@H]21	1857756655	MWSKNOPYFUXNCP-KFKQDCOOSA-N	426.509	4.063	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	5640812	PMISPNORJONCHB-ACZMNJKXSA-N	438.520	4.198	30	1	IIEF	
CCOC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@@H]1OC(=O)OCC	13783126	OHVPPIHKHZMNOX-HKBOAZHASA-N	430.497	4.374	30	1	IIEF	
N#CCC1=NN=C(c2ccc([N+](=O)[O-])cc2)[C@@H](CC(=O)c2ccc(Br)cc2)O1	71315815	XNPLQQHYZFTYTQ-QGZVFWFLSA-N	441.241	4.045	30	1	IIEF	
CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2cc(C(=O)CCC)c(O)c(C)c2O)[C@@H]1O	1772571997	IDQQEUCZTPRTAI-NRFANRHFSA-N	432.513	4.326	30	1	IIEF	
CC(C)(O)[C@H]1O[C@@]2(O)CC[C@@]3(C)C(=CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	1857568949	ALCLUXFHTOCAMM-MQEXBILOSA-N	433.548	4.082	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)c(C=CC(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	2356483946	FAUBWJZFUIHBLR-NQIIRXRSSA-N	440.492	4.364	30	1	IIEF	
C=C(CC[C@@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C	2356806582	VVKLXTWRXYGASH-QZYHQQCZSA-N	446.672	4.467	30	1	IIEF	
CN(Cc1ccccc1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	34391676	JRIDLXYLYGFXAV-LJQANCHMSA-N	428.533	4.072	30	1	IIEF	
C=CCOC(=O)C1=C(C)N=C2CCCC(O)=C2[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	103993866	NVGHHYZDOYMXIK-HXUWFJFHSA-N	428.441	4.149	30	1	IIEF	
CCc1ccc(C#Cc2c(-c3ccccc3)nnn2[C@@H](Cc2ccccc2)C(=O)NO)cc1	1857599098	LTEKWTQYUHJKRJ-VWLOTQADSA-N	436.515	4.197	30	1	IIEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@H](O)CCO)C1	2356355085	RKXVNMIVGZEWHM-JYJMTLRPSA-N	443.672	4.477	30	1	IIEF	
CC#CC#CC=C1C=C[C@]2(CC[C@@H](OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)CO2)O1	2356618230	KBYDPKQBDCSBAD-MZYLBHOOSA-N	446.421	4.006	30	1	IIEF	
COC(=O)c1c(/N=C\N(C)C)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2	13142692	LIPWCRFXAHYZJZ-OPVMPGTRSA-N	446.882	4.386	30	1	IIEF	
COc1ccc(CNc2nnc(N3CCC(C)(O)CC3)c3ccc(C#N)cc23)cc1Cl	13834366	NXDRUTUJYWVZIP-UHFFFAOYSA-N	437.931	4.127	30	1	IIEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1	104071287	QIVHPRCUJMKJMJ-HXTJDARSSA-N	435.904	4.442	30	1	IIEF	
Cc1c(N[C@@H](c2nnc(-c3ccc(C#N)cc3)o2)[C@H](C)O)ccc(C#N)c1C(F)(F)F	115977430	FCGKIKKWJRLKLX-KPZWWZAWSA-N	427.386	4.341	30	1	IIEF	
O=C(CCCCCCNC(=O)c1ccc(N(c2ccccc2)c2cncnc2)cc1)NO	118359179	FTKRONACAJJHNI-UHFFFAOYSA-N	433.512	4.132	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)/C(C)=C\C	238776094	HHQDGAVTKPJFMS-IJEJGEHHSA-N	430.541	4.401	30	1	IIEF	
COc1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]	587877580	BYTGPEHXMIWTSM-UHFFFAOYSA-N	427.671	4.274	30	1	IIEF	
N[C@@H](c1ccc(O)cc1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884874	RKOIMHIAZJDRCP-XMMPIXPASA-N	439.342	4.458	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CO)c(OC(F)(F)F)c1	587891530	JCHSVERLDGJILX-UHFFFAOYSA-N	432.225	4.095	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)C=C(C)C	2356694703	CRCKCKAHSQHPGB-SQEISDKESA-N	430.541	4.401	30	1	IIEF	
COc1ccc(-c2ccc(C[C@H](NC(=O)[C@@H](CS)Cc3ccccc3)C(=O)O)cc2)cc1	26398033	BLPCGBUVUMBFIH-VWNXMTODSA-N	449.572	4.263	30	1	IIEF	
CCCCCCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@@H]1O	36159309	MAYZCMPFYBSQGF-RCTAOEEJSA-N	427.670	4.221	30	1	IIEF	
CCCCCCCCCC(=O)[C@@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C[C@H](C)O)OC=C3[C@@H]12	653710207	NOYCARDZFHRQBB-XNHCRPTKSA-N	430.541	4.322	30	1	IIEF	
COc1ccc2c(c1OC)[C@@H](c1c(CN3CCCC3)c(C#N)c3ccccn13)N(C)[C@@H](C)C2	962616982	APSVMYRMHSHEAZ-QYBDOPJKSA-N	444.579	4.390	30	1	IIEF	
C[C@H]1[C@@]2(O)[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)O[C@]12CC[C@](C)(O)CO2	49032048	VIICIDHJJSSKLQ-PSMVTDORSA-N	444.612	4.152	30	1	IIEF	
CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CN(C)C1=O	53295904	PLLXRIKKPQALQF-UHFFFAOYSA-N	446.555	4.208	30	1	IIEF	
C[C@]1(c2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N/O)cc2)=C(c2ccccc2)O1	64380900	YEWYTYVZOHTSTI-XMMPIXPASA-N	434.517	4.259	30	1	IIEF	
Cc1cc(C)c(-c2nc3c([nH]2)CNCC3)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1	150003219	GTPWMDPLMWDTNW-UHFFFAOYSA-N	439.563	4.231	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)nc2-c2ccc(C#N)cc2)N1	587765265	SAJWAHMNHAUZQY-XUSGNXJCSA-N	425.305	4.484	30	1	IIEF	
CCn1c(C)nc2cc(C#N)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21	587888143	CXFMNEOVHCJWPN-UHFFFAOYSA-N	425.319	4.254	30	1	IIEF	
C=CCN1C(=O)[C@H](CC(=O)NCc2cccc3ccccc23)[C@@]2(C(=O)OCC)CCCC=C12	203466488	DSNGGSGGKADMQH-CUNXSJBXSA-N	446.547	4.108	30	3	IIEF	
C=CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[nH]2)CO3)cc1	28000875	DKJWFOPJQMKRJT-OAQYLSRUSA-N	449.511	4.480	30	1	IIEF	
CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)[C@H]1CCCN1C(=O)c1cccc(C#N)c1	28567304	IPNWHQDAWHERHU-CLJLJLNGSA-N	441.575	4.288	30	1	IIEF	
CC[C@H](C)[C@H](C[C@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	34803139	QNFZZYTZOCVPOY-DWJNZPNVSA-N	443.609	4.488	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c([C@@H](O)C(F)(F)F)c1	587893165	VTNOOZNUXOPXPB-GOSISDBHSA-N	434.216	4.439	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)cc(Br)c1O	587893854	HFYJJMIAJLMERQ-UHFFFAOYSA-N	431.088	4.311	30	1	IIEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC([C@H](C)[C@H](C)O)=C(C(=O)OC)[C@H]3C2=CO1	2356603086	XINDMVOXUMLKKE-AYOPKDIWSA-N	448.943	4.311	30	1	IIEF	
Cc1ccccc1[C@@H](Oc1cc(OCc2ccc3c(c2)OCCO3)ccc1C#N)C(=O)O	13558046	XWGADPMIJIHBBB-XMMPIXPASA-N	431.444	4.422	30	1	IIEF	
CCCCCCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO	58533842	FITSVZFOIGFQQI-UGDMGKLASA-N	446.484	4.043	30	1	IIEF	
CCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)[C@H](O)[C@H](O)CCCCCC	211036433	BXFPGPRDNQSKKM-TVYALGDOSA-N	445.685	4.218	30	1	IIEF	
N[C@@H](Cc1ccccn1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885298	YIIGDSJIGVCBPN-QHCPKHFHSA-N	438.358	4.341	30	1	IIEF	
CC(C)(C)OC(=O)NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1	587889073	FRKAQEOCMQQAPJ-UHFFFAOYSA-N	448.350	4.124	30	1	IIEF	
N#CC[C@]1(C2CC(F)(F)C2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963420205	VOTYDAGZSZMESE-CPJSRVTESA-N	449.457	4.474	30	1	IIEF	
COc1cccc(CN2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2)c1	84634467	UBEMSRXBHVFOPY-UHFFFAOYSA-N	441.531	4.376	30	1	IIEF	
CCCCCCCC(=O)CC(=O)/C=C/c1cc(OCO)c(O)cc1Cc1ccc(N)nc1	85630726	SUOSACNWPQMYMW-MDZDMXLPSA-N	440.540	4.191	30	1	IIEF	biogenic,in-vitro
CC(C)COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)O	587881035	JRMQZQLLNQGGQT-UHFFFAOYSA-N	434.319	4.437	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)N2CCCCC2)ccc1F	587894169	CSJIJVAWSISTHA-UHFFFAOYSA-N	447.337	4.469	30	1	IIEF	
CC(=O)NCCNCc1ccc(O)c(C(=O)/C=C/c2cccc(-c3ccccc3)c2C)c1	1911580742	OMUOSWQKKKQJQB-WYMLVPIESA-N	428.532	4.489	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	299813118	VOKBOMKQXKLQSI-SYOWRPGASA-N	438.520	4.198	30	1	IIEF	
COc1cc(NS(=O)(=O)C(F)(F)F)cc(OC)c1Oc1ccc(C#N)c(Cl)c1	584905086	LUIIPCXBEHYHFN-UHFFFAOYSA-N	436.795	4.283	30	1	IIEF	in-vitro
C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(Cc3ccc(C#N)cc3)CC2)N1	587768237	LYRVREOFSFHLGV-OAHLLOKOSA-N	428.349	4.485	30	1	IIEF	
CCC=CCC=CC[C@@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@H](CCC(=O)OC)OC(C)=O	2356457597	VNMUCAJMMSZIGB-PXDATVDWSA-N	444.524	4.097	30	1	IIEF	
C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)C[C@@H](C)C=C[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356621493	CZWPJPMFISENGB-FDHOCFSMSA-N	435.608	4.052	30	1	IIEF	
C=C1[C@@H](O)CCC(C)(C)[C@H]1Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O	43016082	OISBJOVEPZACQR-HOTGVXAUSA-N	438.476	4.178	30	1	IIEF	biogenic
CCOc1ccc(S(=O)(=O)NC2=C/C(=N\c3ccc(O)cc3)C(=O)c3ccccc32)cc1	55751638	MVFAWPVSAPTJLU-WJTDDFOZSA-N	448.500	4.079	30	1	IIEF	
CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCc2c(F)cccc2C1	140457443	CWXKTVRWUFSCCA-SXOMAYOGSA-N	438.506	4.440	30	1	IIEF	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2C=C[C@]3(C)[C@H]([C@@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@@H]12	253634478	OFVRXMCBGYLWFO-DJZXNOPHSA-N	426.578	4.484	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]([C@@H](F)C(=O)C(F)(F)F)(C(F)(F)F)N1	587705832	NQGCQRPAAURYJZ-DNQXCHIJSA-N	440.128	4.350	30	1	IIEF	
C=C1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@H](C(C)C)[C@@H]2[C@@H]1C[C@@H](OC(=O)C(C)=CC)[C@@H]2C(C)=O	2356649453	MUOZMUCRIJJEQD-LOINZDHTSA-N	432.557	4.027	30	1	IIEF	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cn2cc(C#N)c3ccccc32)C(F)(F)F)c(C)c1	35970446	CPXLOFOGNURDFC-LJQANCHMSA-N	435.471	4.348	30	1	IIEF	
N#C[C@@H]1[C@H](c2ccccc2/C=C/c2ccccc2)[C@H](CO)N1S(=O)(=O)c1ccc(F)cc1	95667737	DKMNJECFBAVXOC-HDHZQAEQSA-N	448.519	4.037	30	1	IIEF	
CC1(C)OCC(N)=N[C@](C)(c2cc(N[C@H]3CCc4cc(C#N)cnc43)ccc2F)C1(F)F	169702887	JAWQNPDVHXPUOL-PGRDOPGGSA-N	443.473	4.208	30	1	IIEF	
C[C@H](CC(=O)O)C1=CC(=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@H]1CC3	255208035	DUSFGBGNTFZURA-YINQEZQWSA-N	430.585	4.279	30	1	IIEF	
CCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)OC	587880949	HICDUEGIBVKOLU-UHFFFAOYSA-N	434.319	4.279	30	1	IIEF	
C[C@@](O)(c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(F)(F)F	587892184	AYAJERNLTHLUEE-LJQANCHMSA-N	430.253	4.474	30	1	IIEF	
COC(=O)/N=C1/NC[C@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)N1	27706286	WLDOPIPWANTOGQ-OAQYLSRUSA-N	431.492	4.201	30	1	IIEF	
C[N+]1(CC(=O)c2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	34802161	LETHFKJQPLZEST-ZGAORZAOSA-O	440.567	4.057	30	1	IIEF	
CC[C@H](C)NC(=O)c1cnc(NCc2c(OC)cccc2OC)nc1-c1ccc(C#N)cc1	82158672	HMCBEIKDWCGVPX-INIZCTEOSA-N	445.523	4.173	30	1	IIEF	
CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCc2cc(F)ccc2C1	141978414	OBVWPDZIMHUUSX-SVBPBHIXSA-N	438.506	4.440	30	1	IIEF	
CC1=C(c2ccc3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c3c2)NNC(=O)C1	587090301	QKLXLDALKZWOJY-UHFFFAOYSA-N	446.273	4.243	30	1	IIEF	
COc1cc2nccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2cc1OC	587887870	CJQJULDKILAIHE-UHFFFAOYSA-N	429.303	4.269	30	1	IIEF	
COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCC(C(=O)c2ccccc2)CC1	1857609195	AOQWGIPHWGFCHF-UHFFFAOYSA-N	440.503	4.313	30	1	IIEF	
CC1=CC(=O)C=C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2[C@H](O)C=C(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2	73407420	JTYNVLZPECDEQA-KHLKASDESA-N	436.548	4.375	30	1	IIEF	
C#Cc1ccc([C@H]2C=C(C(=O)N3CCCCCCC3)O[C@@H](OCC)[C@@H]2CCCO)cc1	95798324	CUKJYYZCJCRXBA-JQYIIUTOSA-N	425.569	4.210	30	1	IIEF	
CC1(C)Cc2cc(CC#N)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2O1	587888006	GOQJWFSDQKKHCL-UHFFFAOYSA-N	427.331	4.483	30	1	IIEF	
COc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccc(-c2ccccc2C#N)cc1	45322137	FYVJYBLHLLCEEZ-UHFFFAOYSA-N	437.503	4.358	30	1	IIEF	
O=C1CCCC2=C1[C@H](c1ncccc1C(F)(F)F)N=C(Nc1nc3ccccc3o1)N2	139363143	BLJZUOHBEGSIMD-GOSISDBHSA-N	427.386	4.361	30	1	IIEF	
C=C(C)[C@@H](O)CC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3c(O)cccc3O)cc(O)c2O1	299831187	XZRJQSDEPCZQRW-PYEYLNJRSA-N	438.476	4.287	30	1	IIEF	
N#Cc1ccc(OCc2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1	587191136	PHGNJRPAWGPSQH-UHFFFAOYSA-N	438.896	4.468	30	1	IIEF	
CC(C)c1nn(C)c2c1[C@@]1(CCCC(=O)/C1=C/Nc1ccc(Br)cc1)NCC2	962924151	VQQMMKKZLRDBSV-GBKYUFMXSA-N	443.389	4.396	30	1	IIEF	
Cc1cc(Oc2ccc(F)cc2OCCn2ccc(O)nc2=O)c(F)c2cc(C#N)ccc12	1772610045	IEZSFRSGUINQJM-UHFFFAOYSA-N	449.413	4.432	30	1	IIEF	
COc1ccc(C2(C(=O)Nc3ccc(C(=O)NO)cc3)CCCCC2)cc1-c1cn[nH]c1	1911574417	YQIZKZRSWQOFHW-UHFFFAOYSA-N	434.496	4.045	30	1	IIEF	
CC(=CCCC1=CC[C@H](C2=CC(=O)O[C@H]2O)O[C@H]1O)CCC1=C(C)C(=O)CCC1(C)C	2356447878	IDFXBCDFVWCVMH-GMKZXUHWSA-N	430.541	4.034	30	1	IIEF	
CCCCCCCN1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc23)[C@@H](CO)C1	58570517	WVNRQLPWQFLZGA-WIYYLYMNSA-N	428.577	4.018	30	1	IIEF	
O=C(c1ccccc1F)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@H]21	95877427	GEXYLDVBPIBCGI-BYXVTNLJSA-N	426.491	4.215	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cnc(O[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1	587908195	NNSDHOBBTWRQKY-LJQANCHMSA-N	443.931	4.317	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cnc2nc(C(=O)NOCC3CCCCC3)cn2c1	587912451	IKOLWNFNKQLJLX-UHFFFAOYSA-N	438.915	4.033	30	1	IIEF	
C=CCS[C@@H]1C[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccccc2C)C[C@H]1C(=O)O	1857612143	MXOKQAFQJAFATR-QHAWAJNXSA-N	445.606	4.428	30	1	IIEF	
COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3s2)CC1	28604030	PFYOIMYEJHJBDU-UHFFFAOYSA-N	448.592	4.114	30	1	IIEF	
O=C(CP(=O)(O)O)N(O)CCCc1cccc(Oc2ccc(Cl)c(Cl)c2)c1	40974123	WJTDBJKLODQVOB-UHFFFAOYSA-N	434.212	4.114	30	1	IIEF	
CC(=O)CCC(=O)OCC[C@@]12C[C@H]3[C@H](CC[C@H]3C)[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]32C(=O)O	253638672	SCBRQYALIKAGRM-YLDXDYCBSA-N	444.568	4.214	30	1	IIEF	
COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N[C@H]2C[C@H]3CC[C@H]2C3)c1	299844873	HCQYLLROILRLQM-RHQHVJKBSA-N	441.535	4.162	30	1	IIEF	
CCOc1ncc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl	473194820	RQZGPMGNNNQUCO-UHFFFAOYSA-N	448.863	4.133	30	1	IIEF	
CC[C@H](c1nc2cc(C#N)cc(Cl)c2[nH]1)n1cc(I)c(C)n1	587184832	FCIIOEZVHVVKAV-CYBMUJFWSA-N	425.661	4.197	30	1	IIEF	
COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1C#N	68205985	YFSROEJZFCNGBG-HHHXNRCGSA-N	449.489	4.482	30	1	IIEF	
N#CC1(NC(=O)Cc2nnc(Cc3nc4ccc(-c5ccccc5)c(Cl)c4s3)o2)CC1	147532753	HLZABCIAWLRUMM-UHFFFAOYSA-N	449.923	4.305	30	1	IIEF	
COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21N=C(N)c2cc(C#N)ccc21	199087728	PHVXICRQVGFYIZ-KGBGCIRMSA-N	436.353	4.415	30	1	IIEF	
N#C[C@H](Cc1ccc(-c2ccc(C(F)(F)F)s2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219293963	HRFVYBFWQMQWTD-YGTYGHESSA-N	437.462	4.264	30	1	IIEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/OC[C@H]2CCCCO2)[C@]13C(=O)O	253638433	QOXACDYPUSFIJT-YBMMMDINSA-N	443.584	4.483	30	1	IIEF	
CCCCCc1ccc(C#Cc2ccc(CC(=O)[C@@H]3Cc4cncn4C(=S)N3)cc2)cc1	299831134	XYDQWZWBXZNGLY-VWLOTQADSA-N	441.600	4.475	30	1	IIEF	
Cc1cc(OCC(=O)Nc2ccc(Br)cc2)nc(Nc2ccc(C#N)cc2)n1	299862137	MMGTVYUYJJOMTR-UHFFFAOYSA-N	438.285	4.180	30	1	IIEF	
CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1	2356360374	DUAIITDDRIZKPI-JBRSBNLGSA-N	444.579	4.244	30	1	IIEF	
C[C@H]1[C@@H](NC(=O)c2cnc(N3CCCC3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@H]1C2(C)C	105184821	BXJMYJVEUNSSQN-OJWCNPDFSA-N	429.568	4.416	30	1	IIEF	
CC(=O)O[C@H]1C[C@]2(C)[C@H](CC[C@H]3O[C@@]32C)[C@@]2(C[C@@H](c3ccoc3)O[C@H]2OC(C)=O)[C@@H]1C	254193998	VUPLMTRSSLQGTH-QIXSWLBQSA-N	432.513	4.162	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(N3CCOCC3)cc2)N1	587776216	VRQOCVKIGYUWAG-OYHNWAKOSA-N	444.348	4.116	30	1	IIEF	
COc1ccc([C@@H](N)C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892257	CYJUARTZENITAT-LJQANCHMSA-N	445.268	4.275	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(ccn2S(=O)(=O)c2ccccc2)c1F	587917951	WOHBBRUKIPIKCX-UHFFFAOYSA-N	440.883	4.474	30	1	IIEF	
N#Cc1ccc(NC(=S)N2CCN(C(=O)Cc3ccccc3)C[C@H]2c2ccccc2)cc1	1857578337	TXEFNJANGLDWFV-DEOSSOPVSA-N	440.572	4.383	30	1	IIEF	
COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(C(=O)NO)cc3)c2)cc1OC	1857763177	HQTJYLZBKXSBEN-UHFFFAOYSA-N	430.460	4.057	30	1	IIEF	
C=C(C)[C@H](O)Cc1cc(O)c(OC)c2oc3c4c(cc(O)c3c(=O)c12)OC(C)(C)C4(C)C	2356680588	NBZJVJLUKLTQSD-CYBMUJFWSA-N	440.492	4.294	30	1	IIEF	
N#Cc1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1	13782660	KVIQOVBLAYGLMI-TWJOJJKGSA-N	425.532	4.057	30	1	IIEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(CN2CCOCC2)cs1	103530718	AUEHYFISWTXJBN-PGVNHDJNSA-N	430.570	4.198	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)N1	587758252	COSILLLFGWSZNF-WVSMJXTDSA-N	438.341	4.098	30	1	IIEF	
Cc1nn(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1C=O	587885959	HBJUVUGZPVGMHV-UHFFFAOYSA-N	426.303	4.010	30	1	IIEF	
COc1ccc(CCN(C)CC#C/C(C)=C/COc2ccc3ccc(=O)oc3c2)cc1OC	1772640765	XORQTZIFGGZOQR-XSFVSMFZSA-N	447.531	4.313	30	1	IIEF	
C[C@@H](C=O)CCCCC[C@H](CCCCC(=CC(=O)O)CNC(=N)N)Cc1ccc(O)cc1	2356366331	FTSGQSBQSSZTGD-WOJBJXKFSA-N	445.604	4.391	30	1	IIEF	
CCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@H](O)CC(=O)N[C@H]1C[C@@](C)(CC)OC1=O	2356715443	XBYCOGZPIJDSKX-KFKQDCOOSA-N	435.605	4.358	30	1	IIEF	
C=C1[C@H]([C@H](C)CC)O[C@H](C=CC=CC(=O)O)[C@H](O)[C@@H]2[C@@H]3CC=C(C)C[C@@H]3C=C(C)[C@]12O	2356722848	RNNQLHOUBURQQV-CHOMVUATSA-N	428.569	4.194	30	1	IIEF	
C[C@@H]1CCCC[C@@H]2C(=O)C=C[C@H](OC(=O)c3ccc(Br)cc3)[C@H]2CC(=O)O1	2356824720	GYAMSQCATFGLMX-DOEAQHAXSA-N	435.314	4.242	30	1	IIEF	
CC(C)(C)OC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c1	587878666	OLNUQURQLQNAQU-UHFFFAOYSA-N	433.335	4.241	30	1	IIEF	
Cc1nn2c(c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)NCC[C@@H]2C(F)(F)F	587891444	FDFZDXFXQRITCE-MRXNPFEDSA-N	445.272	4.128	30	1	IIEF	
COCCSC1=C(C)C(=O)c2ccccc2[C@]12NCCc1cc3cccc(OC)c3nc12	963041767	YQKJOCVINGPCQZ-AREMUKBSSA-N	446.572	4.483	30	1	IIEF	
CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2cc(C(=O)CCC)c(O)c(C)c2O)[C@H]1O	1772571998	IDQQEUCZTPRTAI-OAQYLSRUSA-N	432.513	4.326	30	1	IIEF	
C[C@@H]1C[C@@H](C)CN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(F)cc3)n2)C1	82139740	XGGQTFGSHCJYRL-QZTJIDSGSA-N	434.519	4.035	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(Br)nc2ccccc12	587888914	DGBIMISSWOSNEE-UHFFFAOYSA-N	449.135	4.410	30	1	IIEF	
CC(C)c1nn(C)c2c1[C@@](c1ccc(C#N)cc1)(c1cccc(CN3CC=CC3)c1)NCC2	962922128	QKCHNXFXIIPLFZ-MUUNZHRXSA-N	437.591	4.225	30	1	IIEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]12C(=O)Nc1c2cc(F)c(F)c1[N+](=O)[O-]	963188887	BGZUVPIDBIEZFU-YADARESESA-N	446.413	4.192	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O	1857613206	BRUZWKVDDZCMHK-SFHVURJKSA-N	438.476	4.271	30	1	IIEF	
Cn1cncc1[C@@H](OCc1ccc(C#N)c(-c2cccc(C#N)c2)n1)c1ccc(C#N)cc1	13489602	UXEWFDNBGAQHTL-SANMLTNESA-N	430.471	4.403	30	1	IIEF	
CN(C)/C=N\c1nc(/N=C/N(C)C)nc2ncc(Sc3ccc(Cl)c(Cl)c3)nc12	40368909	PNQCEOXWZYHHGF-HOCGEZQUSA-N	449.371	4.321	30	1	IIEF	
C=C(C)C[C@@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118925043	BOFQEAOKHODQKR-MYKQRDHBSA-N	434.661	4.301	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c([C@@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587789044	BHPQFZDUXQDHJZ-MQJDWESPSA-N	448.336	4.401	30	1	IIEF	
CCN(CC)c1ccc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879766	IIAHLLKQYFHKSZ-UHFFFAOYSA-N	434.323	4.458	30	1	IIEF	
CCOC(=O)c1cc2sc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[nH]1	587898608	JORHGVSCUGRLQH-UHFFFAOYSA-N	435.332	4.423	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(C(F)(F)F)cc(S(=O)(=O)NC2CC2)c1	587913714	DIYYVDRVEYMMGP-UHFFFAOYSA-N	429.847	4.208	30	1	IIEF	
CNC(=O)N1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1	1772612561	GHWYGWZACZYRPW-HXUWFJFHSA-N	436.418	4.436	30	1	IIEF	
CC(C)(C)N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1	222979637	CTCLZJBQEXPBJZ-SKDZVZGDSA-N	448.493	4.366	30	1	IIEF	
COc1cc2ncnc(Nc3ccc(Cl)cc3Cl)c2cc1OCCCC(=O)NO	473154610	JHGSRBBMHVPXES-UHFFFAOYSA-N	437.283	4.353	30	1	IIEF	
CCCCCCCCOc1cc2nc(C[C@@H](O)CC(=O)O)[nH]c2cc1Br	586887095	DVEGPVDCYLMWNS-CYBMUJFWSA-N	427.339	4.443	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]c(Cl)nc(Cl)c1-2	587889200	TYYZVNDYCFGJRF-UHFFFAOYSA-N	428.106	4.234	30	1	IIEF	
C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C)OC(=O)[C@]2(CO)CC1(F)F	1772600359	AAVXEGLARHDOAX-KPNPOCQCSA-N	438.474	4.465	30	1	IIEF	
C=C(CC[C@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C	2356806576	VVKLXTWRXYGASH-GUGCIPAISA-N	446.672	4.467	30	1	IIEF	
CCC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)NCCN(C)C)c(Cl)c1Cl)C2	27899928	TZALPACAEZBKFH-JOCHJYFZSA-N	439.383	4.139	30	1	IIEF	
CC(C)C[C@H](C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1	28458911	SCZJDAUONXBNGD-KRWDZBQOSA-N	440.525	4.005	30	1	IIEF	
CCCCCCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	36159318	MAYZCMPFYBSQGF-VPBXCIAMSA-N	427.670	4.221	30	1	IIEF	
C=C(C(=O)C(C)C)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3	205820885	LWHOGPWMRICPBH-UHFFFAOYSA-N	430.480	4.355	30	1	IIEF	
CO/N=C1/CC[C@@H](c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)C1	217872244	KULAGCRXZBSVQY-CBEMMOEPSA-N	430.468	4.215	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)cc1[N+](=O)[O-]	587878325	XTWBNIMBJHYKIX-UHFFFAOYSA-N	442.096	4.375	30	1	IIEF	
CCCCC#C/C=C1\Cn2c(c(I)c3cc4c(cc32)OCO4)C(=O)O1	1911571384	MNNBBVZMLZGOIF-KPKJPENVSA-N	449.244	4.223	30	1	IIEF	
CCCCCC=CC[C@@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@H](CCC(=O)OC)OC(C)=O	2356484351	QXSYLWTUKSQQCP-PXDATVDWSA-N	446.540	4.321	30	1	IIEF	
CC(=O)OC(=CC(=O)CCc1ccc(OC(C)=O)cc1)CCc1ccc(OC(C)=O)cc1	2356661768	OBQAUJTUXKJZJO-UHFFFAOYSA-N	438.476	4.119	30	1	IIEF	
CC[C@H]([C@H](C)O)[C@H](C)[C@@H]1O[C@@H]1C[C@H](C)C=C[C@@H]1O[C@]1(C)[C@@H]1O[C@@H](CC(=O)O)CC[C@@H]1C	2356823181	GJPHSJPQSAVMRZ-URERGTKTSA-N	438.605	4.195	30	1	IIEF	
C=CCNC(=S)N(C)[C@H]1C[C@H]2c3cc(-c4ccccc4C)ccc3CCN2C[C@H]1[C@H](C)O	199740380	QXADOEJRSKNMNS-UBLBMGLWSA-N	449.664	4.323	30	3	IIEF	
CCCCCCCCCCCCCC[C@H](C(=O)OC)[C@@](O)(CC(=O)OC)C(=O)OC	8681571	RQTDIDYLOQZACG-XXBNENTESA-N	430.582	4.334	30	1	IIEF	biogenic
COC(=O)[C@@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	13802191	ZPCLXACRKOAOMM-HSZRJFAPSA-N	426.944	4.038	30	1	IIEF	
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc23)cc1Cl	13834372	XGCSEQRDRFMGIU-UHFFFAOYSA-N	425.945	4.329	30	1	IIEF	
CC(C)c1c(C#C[P@](=O)(O)C[C@@H](O)CC(=O)O)n(-c2ccc(F)cc2)c2ccccc12	26746604	DVRZSYZTEHXMHH-SFHVURJKSA-N	443.411	4.308	30	1	IIEF	investigational
Cc1cc2c(Nc3ccc4nc(N)[nH]c4c3)c(C#N)cnc2cc1OCCCN1CCCC1	40891902	VZIACSKPSQIAFS-UHFFFAOYSA-N	441.539	4.482	30	1	IIEF	
N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3c(F)cccc3F)CC2)cc1	72185046	YDPUFILBTRXZID-XMMPIXPASA-N	432.474	4.215	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C12CC2	587595113	OTVUHIFIZUJYJM-AMBFMVRQSA-N	448.475	4.016	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2nc[nH]c2cc1Br	587885518	MIODHHXPDLFOLX-UHFFFAOYSA-N	437.124	4.343	30	1	IIEF	
N#C[C@H](c1ccc(Cl)c(F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1	1772580934	VGWUOKNMQVXNLZ-LJQANCHMSA-N	440.885	4.044	30	1	IIEF	
N#Cc1ccc(Cn2nccc2-c2cc(F)c3nnn(-c4ccc5c[nH]nc5c4)c3c2)cc1	1857540202	SWFRQIKTNNVFAU-UHFFFAOYSA-N	434.438	4.219	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)[C@H](C)[C@H](C)O)[C@H]1C(C)C	2356454180	BNAFRNFURNCJFK-BGVJNINVSA-N	436.589	4.353	30	1	IIEF	
O=C1CNC(=S)N1N=C1C[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)C1	45355630	LXTJGEZBFLIMEE-ROUUACIJSA-N	433.364	4.232	30	1	IIEF	
CSc1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)[C@@H]2c2ccccc2OCCO)cc1	96176441	FDUQQFNCUOSDQL-FQEVSTJZSA-N	441.549	4.295	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1	587880546	QMWWODMEFYMNHR-UHFFFAOYSA-N	442.642	4.174	30	1	IIEF	
COC(=O)CCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C	587880961	HSCYRLFTIZNTHP-UHFFFAOYSA-N	448.346	4.344	30	1	IIEF	
Cc1[nH]cnc1CSCCN/C(=N/C#N)NCCC(c1ccccc1)c1ccccc1	49014126	PONRMGFNMBCHOU-UHFFFAOYSA-N	432.597	4.190	30	1	IIEF	
CC(=O)N(c1ccc(C(=O)NCCCCCCC(=O)NO)cc1)c1c(C)cccc1C	118145926	NCXYHQTUSGCQRR-UHFFFAOYSA-N	425.529	4.174	30	1	IIEF	
N#Cc1cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1C#N	586961920	UCNNLTQPSUQMSI-YDFBLROQSA-N	431.521	4.001	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1N	587877711	SCEFWPPNEBITHH-UHFFFAOYSA-N	426.141	4.357	30	1	IIEF	
O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)cc(F)c2)C(=O)c2ccccc21	1857554057	ZBUZLJDCEJPBHP-JOCHJYFZSA-N	432.426	4.067	30	1	IIEF	
CC[C@H](C)CCC(=O)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@@]2(C)O[C@H]12	2356653042	YQMGQEJXXQCDAU-YKIKZQQESA-N	436.460	4.074	30	1	IIEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1NC(=O)C1CCC1	587883038	SZEPJRMZMMBVFG-UHFFFAOYSA-N	445.346	4.451	30	1	IIEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(C(=O)OC)c1Br	587901365	ZUCGHVFPOSXDCI-UHFFFAOYSA-N	437.673	4.084	30	1	IIEF	
CCCNS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cc(C(F)(F)F)c1	587913876	MCKAWOFBUONPET-UHFFFAOYSA-N	431.863	4.456	30	1	IIEF	
COC(C)(C)/C=C/C[C@@]1(C)CC=C(CO)C(=O)[C@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C	49068261	NRPDVSQCYBOWBQ-KAQDVGGXSA-N	446.584	4.490	30	1	IIEF	
CCC#CCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1	82081122	VIMOLPRHPTXHHF-FQEVSTJZSA-N	433.533	4.184	30	1	IIEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCC[C@@H](c4ccccc4)C3)n2)cc1	169706357	KZPQKNWHHYWPDF-HFZDXXHNSA-N	438.575	4.328	30	1	IIEF	
CC(C)(O)/C=C/C[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(O)ccc3O)cc(O)c2O1	299818994	AXYTXOAQMQKPTA-IVTMNPIHSA-N	438.476	4.287	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NC2CCCC2)cc1	587883893	CRMSKHMRYYGTNT-UHFFFAOYSA-N	429.347	4.376	30	1	IIEF	
O=Cc1cc(OC(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587891460	FWCORGBKGOBQMO-UHFFFAOYSA-N	430.209	4.415	30	1	IIEF	
O=C1Nc2c(Br)cccc2/C1=C1/Nc2cc(Br)ccc2/C1=N\O	1772651312	YPFPNVQEFXOEHD-HQMCVCOQSA-N	435.075	4.179	30	1	IIEF	
C=C1[C@H]([C@H](C)CC)O[C@H](C=CC=CC(=O)O)[C@H](O)[C@@H]2[C@@H]3CC=C(C)C[C@@H]3C=C(C)[C@@]12O	2356722847	RNNQLHOUBURQQV-BTWAHGNTSA-N	428.569	4.194	30	1	IIEF	
CCC[C@]12c3c4ccc(O)c3O[C@@]1(C)C(=O)C=C[C@@]2(OCCCc1ccccc1)[C@@H](NC)C4	27420197	PEAVSPVCAZROFP-HQVUIPKPSA-N	447.575	4.252	30	1	IIEF	
CCCCCCCC[C@H](N[C@H](C)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1	34801764	QSYNMGQKALWUKE-HJNYFJLDSA-N	447.620	4.338	30	1	IIEF	
CC(C)(O)CCNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1	71296503	ICVQKTUVHNJULJ-UHFFFAOYSA-N	445.441	4.351	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]54[C@]3(C)C(=O)C[C@H]12	100234541	VOKBOMKQXKLQSI-DDRCSMOWSA-N	438.520	4.198	30	1	IIEF	in-vitro
C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118925063	CSDWJHDWSDHYHH-LUZNJBAVSA-N	434.661	4.301	30	1	IIEF	
C#CCN(Cc1nc2cnc(Cl)[nH]c-2n1)C(=O)OCC1c2ccccc2-c2ccccc21	587191740	YNCLQZSTHAPPQO-UHFFFAOYSA-N	443.894	4.342	30	1	IIEF	
CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332911	FAHWVUAOVRBMMB-POGFHVCPSA-N	445.446	4.499	30	1	IIEF	
O=Cc1ccc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878468	GEJJTRXOSDANSN-UHFFFAOYSA-N	425.109	4.279	30	1	IIEF	
CCOC(=O)/C=C/c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894474	LNFHVKHXYNCDOA-CSKARUKUSA-N	434.294	4.419	30	1	IIEF	
CCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1cc(Br)ccc1O	653864000	AXNOQYCGRCBJTD-GOSISDBHSA-N	430.298	4.477	30	1	IIEF	
CC(C)CCC[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	2356512482	VMYXEDHXCHZEOG-JTSZXDJESA-N	430.629	4.429	30	1	IIEF	
N#Cc1cccc(CN2CCC(COc3ccc(I)cc3)CC2)c1	13605806	KDVKKNQDUOOCON-UHFFFAOYSA-N	432.305	4.454	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)COC(C)=O)[C@H]1COc1ccc2ccc(=O)oc2c1	15054120	SRHUJPJGKASGRN-GXBYEOECSA-N	440.536	4.485	30	1	IIEF	biogenic
CCC[C@]12c3c4ccc(O)c3O[C@@]1(C)C(=O)C=C[C@@]2(OCCCc1ccccc1)[C@H](NC)C4	27420192	PEAVSPVCAZROFP-CSZVXOJQSA-N	447.575	4.252	30	1	IIEF	
COC(=O)[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	169368700	RJLHDHQCZVMFRU-PABCKOPISA-N	444.535	4.323	30	1	IIEF	
CCN(CC)Cc1ccc2cc(CN3CCN(c4ccc(C(=O)NO)cc4)C3=O)ccc2c1	205707411	OYQJWPBKHXGDCV-UHFFFAOYSA-N	446.551	4.243	30	1	IIEF	
C[C@H](c1ccccc1)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1	218408667	KKUCZNSVYFOTDO-GOSISDBHSA-N	446.530	4.331	30	1	IIEF	
C#CCN(c1ccc2ncc(-c3cnn(C)c3)nc2c1)c1c(F)c(OC)cc(OC)c1F	222885823	MXMLJQCILGAGCP-UHFFFAOYSA-N	435.434	4.097	30	1	IIEF	
C[N@+]1(CC(=O)c2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	253684420	LETHFKJQPLZEST-NJHZRGNWSA-O	440.567	4.057	30	1	IIEF	
COc1cc(/C=C2\CN(C)C/C(=C\c3ccc(Br)cc3)C2=O)cc(OC)c1	1857748511	UDBQOJWEXIOJAI-YPOGWSRFSA-N	428.326	4.448	30	1	IIEF	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCC#Cc1ccc(-c3ccc(C(F)(F)F)cc3)cc1)C2	72123182	MHIWSMMINWTTDL-IBGZPJMESA-N	443.381	4.306	30	1	IIEF	
COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	261110803	HZSXFUZBKDWLJU-SEIRJHJZSA-N	432.524	4.157	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OCC1(CO)CCC1	587879410	PHXQJOLSGSAWNW-UHFFFAOYSA-N	432.347	4.245	30	1	IIEF	
CCn1cc(-c2nc(/N=C/c3ccccc3)n[nH]2)c(=O)c2cc(Br)c(C)nc21	1857575058	OCGVSARQAWGCNB-LSHDLFTRSA-N	437.301	4.023	30	1	IIEF	
C[C@](O)(COc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857601629	XTFZQFYLTMPBIJ-KRWDZBQOSA-N	432.320	4.364	30	1	IIEF	
CCOC(=O)c1cnc2c3c(C(F)(F)F)cc(-c4ccccc4)c(C#N)c3nn2c1N	28948306	XKDYTTALZFLJGR-UHFFFAOYSA-N	425.370	4.199	30	1	IIEF	
C/C(O)=N\c1ccc(-c2nnc3ccc(-c4ccc(N5CCN(C)CC5)cc4)cn23)cc1	82082793	PNARKUFJOGMFFD-UHFFFAOYSA-N	426.524	4.423	30	1	IIEF	
C=C1C[C@@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@H](C(C)C)[C@H]2[C@H]1C[C@H](OC(=O)/C(C)=C\C)[C@@H]2C(C)=O	139870785	MUOZMUCRIJJEQD-ZGVHUTQJSA-N	432.557	4.027	30	1	IIEF	
COc1cc(C#N)cc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1	169708748	SKNSXIIPICYXKY-HFYIDVTOSA-N	428.536	4.350	30	1	IIEF	
C[C@@H]1C2=C(CC[C@@H]1[C@@H](C)[C@H]1[C@H](O)C[C@@H](C)CN1C)C1=CC(=O)[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C2	255219173	IBEOCWMHXLQQTF-ICSQFLHESA-N	441.656	4.363	30	1	IIEF	
Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(=O)/C=C/c4ccccc4)cc3)CC2)cc1	1772610475	JTIBFFQYXDJZNV-CXUHLZMHSA-N	446.572	4.402	30	1	IIEF	
CC/N=C(/NCCCCCCN/C(=N/CC)NCc1ccccc1)NCc1ccccc1	45227310	QQSUNPFGBICRSA-UHFFFAOYSA-N	436.648	4.057	30	1	IIEF	
Cn1cnc2c(C#N)nc(-c3ccc(OCCC4CCNCC4)c(C(F)(F)F)c3)cc21	58541061	PBHZOHMBRYRIGB-UHFFFAOYSA-N	429.446	4.294	30	1	IIEF	
N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccc4ccccc4c3)CC2)cc1	66122935	BHMMHNAJIVGFOS-UHFFFAOYSA-N	449.558	4.304	30	1	IIEF	
CN(c1ccc([C@@](O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	84688078	DHNCBPDODFIQEF-QFIPXVFZSA-N	445.462	4.313	30	1	IIEF	
Cc1ccc(-c2nnc3n2CC[C@@H](c2ccc(C#N)cc2)C3)cc1NC(=O)N1CCCC1	98185893	BEVAGBBLCGJZCD-HXUWFJFHSA-N	426.524	4.483	30	1	IIEF	
CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C(O)C([C@H](O)[C@@H](O)C(C)C)=C1O	155025691	FNNBSXLJSLAABK-UNMCSNQZSA-N	434.573	4.495	30	1	IIEF	
C/C(=N\O)c1ccc(C(=O)c2ccc(OCCCCN3CCN4CCCC[C@H]4C3)cc2)cc1	299841505	HCPSSPSVUZVVSC-HKCIZPCWSA-N	449.595	4.445	30	1	IIEF	investigational
CC(=O)N(C1=C(Cl)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc2C1=O)C1CC1	587382280	OGSQGTAPUXDCGW-XMMPIXPASA-N	436.895	4.096	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=CC(=O)[C@]2(C)[C@H](OC(=O)C(C)=CC)C[C@](O)(C(C)C)[C@@H]12	2356487338	XIVKBVGJMLTCKH-HRDKSGGDSA-N	432.557	4.075	30	1	IIEF	
C=C1CC[C@@H]2[C@]3(C)COC(C)(C)O[C@@H]3CC[C@]2(C)[C@@H]1CC=C1C(=O)OC[C@H]1OC(C)=O	2356781063	HQUZOQGUMKRRHU-DUTOMDFXSA-N	432.557	4.332	30	1	IIEF	
COc1cc(C#N)ccc1[C@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2	218639849	MQHZVQYLNLZDAJ-HXUWFJFHSA-N	427.382	4.474	30	1	IIEF	
Cc1ccc([C@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1F	962630309	JSNIDUMBLYSLSE-GUYCJALGSA-N	437.311	4.438	30	1	IIEF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(CCC#N)c1ccccc1F	963148276	PPYUYUMRZOXLEB-HRAATJIYSA-N	431.489	4.076	30	1	IIEF	
COc1ccccc1[C@@]1(c2cccc(C#N)c2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963226337	LMTNJXJJDMTDRE-RPLLCQBOSA-N	435.483	4.006	30	1	IIEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC[C@H](C)O)[C@@H]2C	2356558719	JRJUFEPZJLDKBP-XRINKENESA-N	430.585	4.450	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cccc(O)c1	82167565	PTSWUAIZRZZLOD-ZLWDCAQUSA-N	439.508	4.331	30	1	IIEF	
COc1ccc(-c2nc(SCCc3ccccc3)nc(N3CCOCC3)c2C#N)cc1	95586472	YNAICRIFHGEJPI-UHFFFAOYSA-N	432.549	4.195	30	1	IIEF	
CC(C)(O)[C@H]1O[C@@]2(O)CC[C@@]3(C)[C@@H](CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O	100829577	JFVYPWSFDLYZKB-YPOKGHBNSA-N	435.564	4.162	30	1	IIEF	endogenous,in-man
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc(F)c1O	587891563	AXAATXMAQVPTJB-UHFFFAOYSA-N	431.088	4.311	30	1	IIEF	
Nc1cc(Br)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893461	UXDKJPVYCBXNIB-UHFFFAOYSA-N	430.104	4.188	30	1	IIEF	
CCOC(=O)c1sc(N=C2NC(=O)/C(=C/c3cn(C)c4ccccc34)S2)nc1C	1857593299	WVSQFFRBDKJQKI-DHDCSXOGSA-N	426.523	4.012	30	1	IIEF	
C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)C(C)C)[C@@H](OC(=O)C=C(C)C)C1	2356480616	JZFAOBCTHQALDL-VWEIPLKFSA-N	448.556	4.067	30	1	IIEF	
COc1ccc(/C=N/n2c(CCNc3nc4ccccc4s3)n[nH]c2=S)cc1OC	53298713	BMJFQEWUPICQPP-WSDLNYQXSA-N	440.554	4.104	30	1	IIEF	
COc1ccc(C#Cc2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3)cc1	95877732	FSPIPRLFXIWPAW-RNJDCESWSA-N	444.575	4.351	30	1	IIEF	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2C=C[C@@]3(C)[C@@H]([C@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21	118933022	OFVRXMCBGYLWFO-NAGPMBIMSA-N	426.578	4.484	30	1	IIEF	
CCOC(=O)C[C@@]1(c2cccc(C#N)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587574314	WZHDDMXYKPIRSK-DHLKQENFSA-N	429.428	4.074	30	1	IIEF	
CCCOc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2	1857644186	OFFXZMXGBVJBKO-LJQANCHMSA-N	445.466	4.424	30	1	IIEF	
CCCCCC=CC[C@@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@@H](CCC(=O)OC)OC(C)=O	2356484352	QXSYLWTUKSQQCP-SQJMNOBHSA-N	446.540	4.321	30	1	IIEF	
CC(=NNC(=S)Nc1ccccc1)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356823677	GNQBWJLEORKZSH-UHFFFAOYSA-N	428.517	4.407	30	1	IIEF	
Cc1ccc(C(=O)C(=C2NCCN2)c2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)cc1	45336544	YNJNVPZJNPXMAP-UHFFFAOYSA-N	431.710	4.443	30	1	IIEF	
COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C(=O)/C=C/c1ccc(O)cc1	49808412	ZHXUQFHOJDYUKE-PWHKKFIBSA-N	432.428	4.310	30	1	IIEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1[N+](=O)[O-])OCO2	103992878	XCEUJICVEKNWOA-AZZGVMCLSA-N	428.441	4.331	30	1	IIEF	
COc1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2cc1Cl	587087014	KZDZSXCCXCYJAQ-UHFFFAOYSA-N	426.647	4.307	30	1	IIEF	
CCCCC#C[C@@H]1C=C[C@H](Oc2cc(OC)c(OC)c(OC)c2)[C@H](COC(=O)OCC)O1	8017613	AMVKWTQCXHLFRT-LZNRXBQRSA-N	448.512	4.150	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c1O	14727643	ATOPEAUOJODWMN-HNNXBMFYSA-N	426.465	4.060	30	1	IIEF	endogenous,in-man
C#Cc1cccc(Nc2ncnc3nc(Nc4ccc(CN5CCOCC5)cc4)sc23)c1	34874890	VLZLKHGQUWVLCJ-UHFFFAOYSA-N	442.548	4.387	30	1	IIEF	
N#Cc1cccc(COc2cc(O)c3c(=O)c(O)c(-c4ccc5c(c4)OCO5)oc3c2)c1	43061244	HUDLJTDCXGYOKM-UHFFFAOYSA-N	429.384	4.051	30	1	IIEF	
CCN(CC)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894500	MOHWKXGFXXXGOM-UHFFFAOYSA-N	435.326	4.325	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	685935322	PMISPNORJONCHB-YGDXGLLHSA-N	438.520	4.198	30	1	IIEF	biogenic,in-vitro
C=C[C@]1(c2ccc(OC)cc2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963143766	URWVFUATDKNQCE-MHZLTWQESA-N	444.531	4.423	30	1	IIEF	
CC(=O)C1=C(O)C=C2Oc3c4c(c(C)c(O)c3[C@@]2(C)C1=O)O/C(=C\C1CCCCC1)C4=O	1857651849	AEDLVWKZZAGVRZ-JKJZWWNGSA-N	436.460	4.258	30	1	IIEF	
COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(O)c(O)c2)C(C)C)cc1OC	82151761	MOHIPCKXXCQYJQ-RUZDIDTESA-N	426.557	4.487	30	1	IIEF	
C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@@H](C)CCC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	238754318	PTFNSBGUGCYQFN-JKROXDECSA-N	435.608	4.485	30	1	IIEF	
COCCNC(=O)c1cnc(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(C#N)cc1C	299829957	WAEQWAHGMTXCRP-UHFFFAOYSA-N	441.491	4.354	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(-n3cccn3)cc2)N1	587760944	RHNSQTMEQWDYBS-QKKBWIMNSA-N	425.305	4.465	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(ccn2Cc2ccccc2)n1	587889330	JQQYKXJDHDBCAS-UHFFFAOYSA-N	449.341	4.497	30	1	IIEF	
C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)(C1(C)C)[C@]2(O)OC	2356373676	FUHJMCGSRIWMEM-IEQCVWFJSA-N	436.548	4.107	30	1	IIEF	
N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(CO)cc3)C2=S)cc1C(F)(F)F	34806849	BMWPLTWWLWJCHU-UHFFFAOYSA-N	431.439	4.130	30	1	IIEF	
C=C(C)CN1CC[C@@]23c4c5ccc(OC)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@@H]1C5	36221828	ILJDFKSSKHJSNQ-QHWQHVLLSA-N	428.532	4.042	30	1	IIEF	
C[C@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1cc(Cl)cc(Cl)c1O	49067749	BDUTXTBOVHWNKN-KPCMJMSPSA-N	446.128	4.405	30	1	IIEF	
COc1cc([C@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O	82055911	DJQMFUYFYSCZSJ-IBGZPJMESA-N	431.872	4.353	30	1	IIEF	
N#Cc1cc2c(cc1F)OC[C@]21C(=O)N(Cc2ncccc2C(F)(F)F)c2ccccc21	103177707	MGUORPGEPGUEIR-JOCHJYFZSA-N	439.368	4.336	30	1	IIEF	
Cc1cnc(Nc2ccc(C#N)cc2)nc1OCC(=O)Nc1ccc(Br)cc1	299862465	NAWGYNDTDDSFEQ-UHFFFAOYSA-N	438.285	4.180	30	1	IIEF	
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](Nc2ccccc2)c2ccccc2)CC1	13833332	HBGPXVSHANSTKF-UIOOFZCWSA-N	439.563	4.342	30	1	IIEF	
CC(C)=CC[C@@]12OC[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cc6c(c5O[C@]431)C=CC(C)(C)O6)C2=O	95591597	CDIIOQLRYIQLOZ-JBWNBHLOSA-N	434.488	4.161	30	1	IIEF	
COC(=O)C[C@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587340945	WFBVFNIVVCCYSM-ILBGXUMGSA-N	431.419	4.220	30	1	IIEF	
CCOC(=O)C[C@@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587730543	FTAAJGQKWFJKDR-ASSNKEHSSA-N	431.305	4.191	30	1	IIEF	
O=C(O)Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1	587892106	YNOXILXMHUYLHA-UHFFFAOYSA-N	444.236	4.350	30	1	IIEF	
Cc1c(O)ccc2c1[C@](c1ccc(Cl)cc1)(c1ccc(CC#N)s1)N[C@H](C(=O)O)C2	963508701	LIVPBOZRACMFKR-MBSDFSHPSA-N	438.936	4.372	30	1	IIEF	
CCCCCC=CC[C@]1(OC(C)=O)C=CC(=O)[C@H]1CC=C[C@@H](CCC(=O)OC)OC(C)=O	2356469653	VWJUUGIJMNKUPQ-FBLLAGFSSA-N	448.556	4.401	30	1	IIEF	
CC1=C[C@H](CNC(=O)c2ccncc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	2356762295	NJSKMVNOKHEUGO-ISJGIBHGSA-N	444.579	4.244	30	1	IIEF	
C=CCCCCCCCCCCC[C@@]1(O)C=C[C@@H]2N(CCCCNC(=N)N)CCCN21	2356870990	XVZIEKSLUZFIFJ-ILBGXUMGSA-N	433.685	4.319	30	1	IIEF	
COc1cc(C/N=C(\S)NCCc2ccc(Cl)cc2)ccc1OCC[N+](C)(C)C	13605009	RILNWDUXHGUFOF-UHFFFAOYSA-O	437.029	4.052	30	1	IIEF	
O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2cccc(OC3CCCC3)c2)cc1)NO	59280344	FTMUVNDHZZETFT-UPKKXIRLSA-N	432.520	4.346	30	1	IIEF	
COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2OC)cc1OC	165656341	IRTWDWWICSPMDP-NOUXXJRYSA-N	426.465	4.467	30	1	IIEF	
N#C[C@H]1CN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587518065	ZUXOWPPFTRBVGY-FNZWTVRRSA-N	430.504	4.452	30	1	IIEF	
O=C1CC(c2cccc(C(=O)N3CCOCC3)c2)=Nc2ccc(C#Cc3ccccc3)cc2N1	101100407	RISXUSRWZVDWSS-UHFFFAOYSA-N	449.510	4.022	30	1	IIEF	
CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCc2c(F)cccc2C1	140457133	CWXKTVRWUFSCCA-SVBPBHIXSA-N	438.506	4.440	30	1	IIEF	
COc1ccc(CCN(C)CCC[C@](C)(C#N)c2ccc(OC)c(OC)c2)cc1OC	299837479	KGLSXEXBOPUSRU-RUZDIDTESA-N	426.557	4.457	30	1	IIEF	
CCOC(=O)[C@@H]([C@@H]1CCCc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O)[N+](=O)[O-]	587097018	GNRGQTQRKRGXQX-WAIKUNEKSA-N	430.460	4.383	30	1	IIEF	
COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2cccnc12	587888705	QWWUSCCJJHYNQP-UHFFFAOYSA-N	427.287	4.039	30	1	IIEF	
CCOC(=O)c1c(C)c(C#Cc2cc(Cl)ccc2OC)c(O)c(Br)c1O	587899348	BKSFIBXECWKAEM-UHFFFAOYSA-N	439.689	4.407	30	1	IIEF	
C=CCOc1ccc2c(c1)[C@@]1(CC2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963152399	UWDMICJSYVGWBK-MBSDFSHPSA-N	442.537	4.144	30	1	IIEF	
Cn1ccc2c(C#N)nc(-c3ccc(OCCN4CCCC4=O)c(C(F)(F)F)c3)cc21	58512577	LXVXQOHLOGZNAT-UHFFFAOYSA-N	428.414	4.132	30	1	IIEF	
CCCn1c2ccc(/C(C)=N/OC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3	29041271	WUAFHKQNKVWJFU-IPPBACCNSA-N	441.535	4.317	30	1	IIEF	
COc1c(Br)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877727	SWBLIHLVULSKLE-UHFFFAOYSA-N	427.125	4.475	30	1	IIEF	
CCOC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2cn1	587884273	IGXKVHMQGNKAKY-UHFFFAOYSA-N	441.314	4.429	30	1	IIEF	
O=C1Nc2ccc(Br)cc2/C1=N/c1ccc(I)cc1	13902901	CNLOLZXHFKDMEN-UHFFFAOYSA-N	427.039	4.127	30	1	IIEF	
CC(C)CCC[C@@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	153079873	VMYXEDHXCHZEOG-KFXBGMTHSA-N	430.629	4.429	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OC(F)(F)F)c2[nH]cnc2c1	587892367	QXSBNILKQKKKFD-UHFFFAOYSA-N	442.224	4.479	30	1	IIEF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccc(Cl)nc2)(C(F)(F)F)N1	962691747	CUCBMCDGHJQVFO-SWLSCSKDSA-N	442.718	4.298	30	1	IIEF	
CCN(C)C(=O)Oc1cc(OC(=O)N(C)CC)cc(C(=O)/C=C/c2ccc(O)cc2)c1	1772627218	STFNDEUAYSWKQY-FMIVXFBMSA-N	426.469	4.189	30	1	IIEF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@@]45O[C@@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1	2356744848	MGAZFFQYKGEHGK-ZBWRIPHYSA-N	446.584	4.386	30	1	IIEF	
C=CCc1cc2c(cc1OC(C)(C)[C@H]1C[C@@]34C[C@@H](CC=C)C(=O)C[C@@]3(OCO4)O1)OCO2	198351865	UQRCDWFJPARMMK-CUQKQMDZSA-N	442.508	4.085	30	1	IIEF	
CCOC(=O)[C@H](C)Oc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879593	VXDLBPKRUPTKCA-HNNXBMFYSA-N	434.319	4.034	30	1	IIEF	
CC(C)(C)OC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1O	587880511	OYPVEMNGLIBCNG-UHFFFAOYSA-N	434.319	4.365	30	1	IIEF	
CC(C)=CC[C@@H]1O[C@]1(C)[C@@H]1C[C@H](OC(=O)C=CC=CC=CC=CC(=O)O)CC[C@@]12CO2	2356570121	XEBKKDOGEUUHMT-MNJSOKRVSA-N	428.525	4.291	30	1	IIEF	
C#CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(C)cc2)[C@H]1c1ccccc1Br	61936358	KAKOFVKZTPYMLS-NHCUHLMSSA-N	439.309	4.448	30	3	IIEF	
CC1(C)C(=O)C[C@@H]2O[C@@H]3C[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]54[C@]4(C)OC(=O)C[C@H]1[C@@]2(C)[C@@H]34	238757914	XYFUPHKWDUUJGG-YTOWFHQYSA-N	440.536	4.025	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)cc1C(=O)N1CCCC1	587894046	QAMJOFGDYRCFFX-UHFFFAOYSA-N	433.310	4.079	30	1	IIEF	
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@@H](c3ccccc3)N2C(=O)CN1N=CCc1ccccc1	2356740558	SFFBZQJOKBUFFV-SHQCIBLASA-N	448.526	4.081	30	1	IIEF	
CC(=O)O[C@@H]1C=C(C)[C@H](O)C[C@@H]2O[C@]2(C)C[C@@H](OC(=O)C=Cc2ccccc2)[C@H]1C(C)C	2356754052	APXHKNWHWXSBRB-CUWWELFJSA-N	442.552	4.074	30	1	IIEF	
C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12	100829604	YTOWGNDHXAGFBR-ATVDMZSGSA-N	448.600	4.257	30	1	IIEF	endogenous,in-man
COc1cc(OC)cc(N(C/C(C)=N\O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	222887449	RBVQYTAEUBJSEY-DICXZTSXSA-N	432.484	4.036	30	1	IIEF	
CC(C)Oc1cc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2cc1Br	587262642	ZDXFMDSXYGHBCZ-UHFFFAOYSA-N	446.257	4.169	30	1	IIEF	
O=C1C2=C(C(=O)c3ccccc31)[C@@]1(C(=O)N(Cc3ccccc3)c3ccccc31)N1CCC[C@H]21	73295719	KOBVAOKRAXQZDQ-BTYSJIOQSA-N	446.506	4.283	30	1	IIEF	
COc1ccc(CCNc2ncc(C(=O)N(C)CC(C)C)c(-c3ccc(C#N)cc3)n2)cc1	82159529	ORPSWSSHEKZNJP-UHFFFAOYSA-N	443.551	4.406	30	1	IIEF	
CC(=O)O[C@@H]1C[C@]2(C)[C@H](CC[C@H]3O[C@]32C)[C@@]2(C[C@H](c3ccoc3)O[C@@H]2OC(C)=O)[C@@H]1C	145742924	VUPLMTRSSLQGTH-JXHNDXCSSA-N	432.513	4.162	30	1	IIEF	
Cc1ccccc1[C@H](Oc1cc(OCc2ccc3c(c2)OCCO3)ccc1C#N)C(=O)O	13558047	XWGADPMIJIHBBB-DEOSSOPVSA-N	431.444	4.422	30	1	IIEF	
C=CC(=O)[C@@H](CCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1	40835667	CNGROPLMDXUVBB-INIZCTEOSA-N	440.345	4.321	30	1	IIEF	
COc1cc2cc(-c3cccc(-c4ccccc4)c3)nc(CCN=C(N)N)c2cc1OC	95564018	PTBCHWJHAFTLFI-UHFFFAOYSA-N	426.520	4.402	30	1	IIEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	169313325	YEKPULUZMRGLSI-UXDOMOSYSA-N	440.540	4.159	30	1	IIEF	
N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2c(F)cncc2F)c1	299864087	LWMVMTWNMUCRLD-UHFFFAOYSA-N	446.435	4.062	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)NC2CCCC2)c1	587882456	AROWVULYSUYPFQ-UHFFFAOYSA-N	429.347	4.376	30	1	IIEF	
Cc1cc([N+](=O)[O-])cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc12	587888396	KMUZLMSSYBLSJR-UHFFFAOYSA-N	428.275	4.469	30	1	IIEF	
CS(=O)(=O)NC(=O)c1ccc(-c2cc(-c3ccc(C#N)cc3)nc(-c3ccco3)c2)cc1	1857650408	SMCGBZOBPZKPDM-UHFFFAOYSA-N	443.484	4.237	30	1	IIEF	
C=C[C@](C)(O)C=CC=C(C)C[C@H](OC(=O)C(C)=CC)[C@@H](OC(=O)C(C)=CC)C(C)(C)O	2356511028	VHVXFUYCIKRRIM-BKSPAHHJSA-N	434.573	4.343	30	1	IIEF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@]12CO)C(C)C	2356587346	IDTMHOFYBYHYCU-CDKPQVCDSA-N	446.672	4.469	30	1	IIEF	
C=CCCCCCCCCCCC[C@]1(O)C=C[C@H]2N(CCCCNC(=N)N)CCCN21	2356870993	XVZIEKSLUZFIFJ-ZCYQVOJMSA-N	433.685	4.319	30	1	IIEF	
C#CCNC(=O)C1=C[C@H](c2csc3ccccc23)C[C@H](OCc2ccc(CO)cc2)O1	13634941	LIHHXGRJXLTIMU-YADARESESA-N	433.529	4.074	30	3	IIEF	
N#Cc1c(-c2cccc(NC(=O)CCN3CCCCC3)c2)cc(-c2cccc(O)c2)nc1N	13488195	OFYNUAXRLRIVJJ-UHFFFAOYSA-N	441.535	4.390	30	1	IIEF	
CC(C)(C)c1nc2cc(S(=O)(=O)c3cccc(C#N)c3)ccc2n1CC1CCOCC1	29048299	IWEFTUKNURVIIK-UHFFFAOYSA-N	437.565	4.465	30	1	IIEF	
Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2cccs2)[C@@H](c2ccccc2)C1	29129058	GGVKMOBMFZGZAT-HSZRJFAPSA-N	443.576	4.434	30	1	IIEF	
COc1nc(C2=NN(c3ccc(C#N)c(C)c3)[C@@H](C3CCCC3)C2)ccc1C(=O)N(C)C	68247333	SQHLJUMBLUSUDF-HSZRJFAPSA-N	431.540	4.145	30	1	IIEF	
Cc1ccc([C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)c2ccc(OC(F)(F)F)cc2)o1	82110506	BRKQTVCQTIZFFU-DLBZAZTESA-N	437.418	4.012	30	1	IIEF	
Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(-c2ccccc2)n1	95584285	CEUBSVXNVNTING-UHFFFAOYSA-N	449.517	4.373	30	1	IIEF	
O=c1oc2ccccc2c(Cl)c1/C=N/c1ccc(S(=O)(=O)Nc2nccs2)cc1	96921651	OUTWFWJXSUIOEY-SSDVNMTOSA-N	445.909	4.454	30	1	IIEF	
Fc1c(F)c(F)c2[nH]c(CCn3cc(Br)c(C(F)(F)F)n3)nc2c1F	587119537	XURWOJPZJJPPSO-UHFFFAOYSA-N	431.109	4.340	30	1	IIEF	
CC(C)(C)NC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)o1	587880375	KQOGYGLGVOZTAK-UHFFFAOYSA-N	441.742	4.479	30	1	IIEF	
Cc1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)n1	587881169	IDNDHXIZQLAOFH-UHFFFAOYSA-N	426.141	4.478	30	1	IIEF	
O=C(O)c1cccc(/N=C/c2cc3cc(-c4nc5ccccc5[nH]4)ccc3n3nnnc23)c1	1857535889	QDLMQLHMSXTKMC-DHRITJCHSA-N	433.431	4.270	30	1	IIEF	
COc1cc(NCc2cc3cc(Cl)c(OCCN(C)C)cc3nc2O)ccc1C#N	1857546932	VSNNNQAXGFVANM-UHFFFAOYSA-N	426.904	4.027	30	1	IIEF	
C=CCc1cc(CN2CCC(N3CCNCC3)CC2)c(O)c(-c2ccc(O)c(CC=C)c2)c1	1857641305	GSAOUTNNXOYLHN-UHFFFAOYSA-N	447.623	4.091	30	1	IIEF	
CC=C(C)C(=O)Oc1cc(COC(=O)[C@@H](C)CC)ccc1[C@]1(COC(=O)C(C)C)CO1	2356420202	RVUJVHDHQZMWHT-FYSMJZIKSA-N	432.513	4.072	30	1	IIEF	
C[C@H](NC(=O)CC#N)c1ccc(CN2CCc3cc(OC[C@@H]4CC4(F)F)ccc3C2)cc1	1772649181	ADQQJWXYAIBXPB-JTSKRJEESA-N	439.506	4.370	30	1	IIEF	
CC(C)=CC[C@@H](OC(=O)/C=C\C(=O)c1ccccc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O	1857612214	YKXLLBKRAPDNJP-VZNHHXIYSA-N	446.455	4.110	30	1	IIEF	
CC(C)CC=C[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21CO	2356455651	CGOSTLVIKROWHP-CJPSHIORSA-N	430.629	4.431	30	1	IIEF	
COc1cncc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)c1	13679718	UDTLORPXACRJRN-UONOGXRCSA-N	433.434	4.112	30	1	IIEF	
C=C(C)CN1CC[C@]23[C@H]4OC5=C(OC)C=C[C@@H](C[C@@H]1[C@]2(O)Cc1c4oc2ccccc12)[C@@H]53	28523647	RCYICKIQQUNNKK-ADYHDBAKSA-N	431.532	4.492	30	1	IIEF	
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	29404858	ZZPJZIYVIWPYFT-LNCNOFJKSA-N	432.651	4.473	30	1	IIEF	
COc1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OC	35073508	IZOFUPNVUOGQTP-JLPGSUDCSA-N	433.516	4.069	30	1	IIEF	
N#Cc1ccc(F)c([S@](=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)c1	103299154	UNTDJUFUITUYFH-AREMUKBSSA-N	447.314	4.398	30	1	IIEF	
CCC(=O)O[C@H]1[C@@H](C)C[C@]2(OC(C)=O)C(=O)/C(C)=C/[C@@H]3[C@H](CC[C@]4(C)O[C@H]4[C@@H]12)C3(C)C	238743017	FJUTYVOFDSVDGI-BZYUAZLZSA-N	432.557	4.005	30	1	IIEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)c3ccc(F)cc3)[C@H]12	473248207	LSGGTNAYYGKRDC-AWEXJBFHSA-N	430.472	4.149	30	1	IIEF	
CCOC(Cn1ccnc1-c1cncc(C#Cc2cc(Cl)ccc2OC)c1)OCC	587908446	VZUACTUDHUFBRJ-UHFFFAOYSA-N	425.916	4.406	30	1	IIEF	
Cc1cc(OCc2nnc(S[C@H]3C=CCCC3)n2-c2cccnc2)ccc1C#CCO	621485632	CHPLSLUWPISLOE-QFIPXVFZSA-N	432.549	4.094	30	1	IIEF	
C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(CCCCCCCC)C1=O	95568451	TZQKOEQMRUQCAB-FQRUVTKNSA-N	444.616	4.198	30	3	IIEF	
CCC[C@@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O	13490342	FYOBGEVGGRZAKF-DHIUTWEWSA-N	447.535	4.397	30	1	IIEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(OCC)[C@H]1C5	13492439	DIAAKKARDRDKAQ-NVSKSXHLSA-N	428.532	4.393	30	1	IIEF	
N#CCCN(CCC#N)C(=O)c1cnc(NCC2CCCCC2)nc1-c1ccc(C#N)cc1	82154609	UPFDZMDFYAVOJZ-UHFFFAOYSA-N	441.539	4.277	30	1	IIEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(O)c1	103996824	DPHZSARFZDCLOO-DVSFFSCISA-N	429.513	4.425	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)c1ccccc1C2=O	587884989	WOGFVIHMCKGVLJ-UHFFFAOYSA-N	448.305	4.479	30	1	IIEF	
C[C@](O)(COc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857575741	DFLZXVLWQXCLQR-KRWDZBQOSA-N	432.320	4.364	30	1	IIEF	
C=C1[C@H]([C@H](C)CC)O[C@H](C=CC=CC(=O)O)[C@H](O)[C@@H]2[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@]12O	2356722850	RNNQLHOUBURQQV-UDHGEHTLSA-N	428.569	4.194	30	1	IIEF	
CCOC(=O)[C@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	13802179	FLCHLKRLUODAAE-DEOSSOPVSA-N	440.971	4.428	30	1	IIEF	
CCCCCCC[C@H](O[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O	103231544	LZFWOMYNINYVOZ-JTQLQIEISA-N	427.089	4.366	30	1	IIEF	
Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nnc([C@@H]2CCOC2)[nH]1	150294845	QHQPYFYIDFHJIK-JOCHJYFZSA-N	441.535	4.176	30	1	IIEF	
COCc1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1	169708753	WXWZQOAPXMLOGN-YTZIBCIGSA-N	442.563	4.488	30	1	IIEF	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587089122	JWVGXMXNWQPKPF-UHFFFAOYSA-N	434.136	4.202	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331908	CFPDVGWJLSHXSL-POGFHVCPSA-N	445.446	4.489	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587569444	LFJGRCXKRZYIEX-WSNOQYBDSA-N	443.455	4.261	30	1	IIEF	
Cc1ccc(-c2nc3c(N=Nc4ccc([S@](=N)(=O)O)cc4)c(N)nn3c(N)c2C#N)cc1	957914704	XIEZNUNKXXLJEK-UHFFFAOYSA-N	447.484	4.035	30	1	IIEF	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C(=O)C=Cc3ccccc32)N1C(=O)c1ccccc1	963413371	GTBJXLUVAVKNRR-FIPFOOKPSA-N	448.478	4.159	30	1	IIEF	
C=C1C(=O)OC[C@H]1[C@H](O)c1cn(Cc2nc(C)c3ccccc3n2)c2ccc(Cl)cc12	1857561229	CVZODOAACNRJNH-AUSIDOKSSA-N	433.895	4.357	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(CO[C@@H](C(=O)OCC)c1ccccc1)=CCC[C@@]1(C)O[C@@H]21	1857743518	MWSKNOPYFUXNCP-NPKKMJAZSA-N	426.509	4.063	30	1	IIEF	
CC(C)(C)C(=O)On1cc(-c2ccc(NC(=O)c3cc4cc(F)ccc4[nH]3)cc2)nc1N	169341726	MATCBZRTNPEENQ-UHFFFAOYSA-N	435.459	4.006	30	1	IIEF	
CC1=C(C(=O)[C@H](O)C(C)C)O[C@H](c2c(O)c3c(C)cccc3oc2=O)[C@@H]2[C@@H](C)CC[C@H]12	238774009	DGKDRSQFWYQETD-QWLDHPCISA-N	426.509	4.401	30	1	IIEF	
COC(=O)[C@H](CCC#N)[C@]1(C(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587735695	XGQZEKNMEQPPDY-SIFORAMQSA-N	425.342	4.457	30	1	IIEF	
CC(C)(C)Oc1nc(Cl)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881626	UGHNRFONZCYYNG-UHFFFAOYSA-N	426.731	4.325	30	1	IIEF	
ON=CC1=C[C@@]2(O)CCC=CCCCCN3CC[C@@H]1[C@@]1(C[C@H]4C=CCCCCN4[C@H]21)C3	2356785565	AJTCTFMYBDYBRL-CAKRBILKSA-N	425.617	4.129	30	1	IIEF	
C=CCNC(=O)[C@@H](N(C(=O)c1cccnc1)[C@H](C)c1ccccc1)C(Cl)(Cl)Cl	28953212	QEODWBSNZSDZTQ-RHSMWYFYSA-N	440.758	4.326	30	1	IIEF	
C/C(=N\OCC(C)C)c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4	29041264	TWTGVJCQGBDNIT-AMVVHIIESA-N	441.535	4.460	30	1	IIEF	
CC(C)CC(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@H](c3ccoc3)OC(=O)[C@]23O[C@H]3CCC(C)(C)C1=O	238781185	ZMBCGUSHOFUDQY-CJAYBFIESA-N	446.540	4.395	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC#N)nc2-c2ccncc2)N1	587765799	UFWKNPFUYXXGFL-YEJXKQKISA-N	440.320	4.384	30	1	IIEF	
N#Cc1cc2nc(S)sc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587899243	YIOVISGQGCZVTR-UHFFFAOYSA-N	432.357	4.474	30	1	IIEF	
CSC(SC)=C1C(=O)c2ccccc2[C@@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12	963219267	DOHMQNUIIBNPBN-CYFREDJKSA-N	448.569	4.211	30	1	IIEF	
CC(C)Oc1c(/C(O)=N/c2nn[nH]n2)n(-c2ccccc2)c2ccc(Br)cc12	28769552	YWQKBQIRFXMCQR-UHFFFAOYSA-N	441.289	4.330	30	1	IIEF	
N#Cc1cc(Oc2cc(F)c(S(=O)(=O)Nc3ncc(F)cn3)cc2Cl)ccc1F	473224157	NXRRIWNLSRXGKY-UHFFFAOYSA-N	440.790	4.012	30	1	IIEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F	587891392	BWZDRDQVJQJEMT-UHFFFAOYSA-N	427.209	4.474	30	1	IIEF	
O=C(O)Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1C(F)(F)F	587893102	UIUIULQTVMDYMQ-UHFFFAOYSA-N	444.236	4.350	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Nc2ccsc2C(=O)O)cc1	587919382	MNTVKOOVONDBJJ-UHFFFAOYSA-N	447.921	4.309	30	1	IIEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=C)[C@@H]3C[C@H]12	1857656188	IZMONJAUYMMNOM-TXIUKFDOSA-N	447.572	4.312	30	1	IIEF	
CC(C)=C[C@H](C)C[C@H](C)C=CC(=O)NC1=C[C@](O)(CCCCC(=O)O)C=C(Cl)C1=O	2356412560	TXGICURJQBELHX-DGGJZMOXSA-N	437.964	4.253	30	1	IIEF	
C=CCC1=C[C@]23C[C@@H](C(C)(C)Oc4cc5c(cc4CC=C)OCO5)O[C@@]2(CC1=O)OCO3	2356417993	TWWXVDZUBFQVPN-ZKMPZPQNSA-N	440.492	4.005	30	1	IIEF	
CC(C)C[C@@H](C=O)NC(=O)[C@H](CCS(=O)(=O)c1ccc2ccccc2c1)CC(C)C	26741330	ZIHDCWGBLPZTRG-YADHBBJMSA-N	431.598	4.396	30	1	IIEF	
N#Cc1ccc(C(=O)Nc2ccc(C(=O)c3ncc(CC(=O)O)c4ccccc34)cc2)cc1	103256259	GAEQJPJHECZHRW-UHFFFAOYSA-N	435.439	4.217	30	1	IIEF	
COC(=O)C[C@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587340956	WFBVFNIVVCCYSM-UKILVPOCSA-N	431.419	4.220	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(NS(=O)(=O)c2cccc(N)c2)ccc1OC	587919139	GYODZGXOHNENPM-UHFFFAOYSA-N	442.924	4.140	30	1	IIEF	
C=CCNc1nc(N)c([C@@]2(c3ccc([N+](=O)[O-])cc3)NCCc3c2sc(C)c3C)s1	963019486	HOVJHWAJNUEFSI-NRFANRHFSA-N	441.582	4.347	30	1	IIEF	
COC(=O)N1CCC(Cc2cccc([C@@H](CC#N)Nc3nc4ccc(C)nc4[nH]3)c2)CC1	1772577759	NAKOGAFXAQIHDB-HXUWFJFHSA-N	432.528	4.354	30	1	IIEF	
C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@@]2(C)C[C@@H]1OC(=O)C(C)=CC	2356589782	RYCPLJPOJZTHII-OEPYWMGDSA-N	432.557	4.434	30	1	IIEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C	13454859	ZZPJZIYVIWPYFT-KLYHJYOPSA-N	432.651	4.473	30	1	IIEF	
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)NCC(C)(C)O)cc1	73295762	GQTKYRSGBNQPSZ-UHFFFAOYSA-N	438.915	4.307	30	1	IIEF	
N#Cc1cc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2cc1C(F)(F)F	586953979	VWFGYPMPPYEXAQ-UHFFFAOYSA-N	449.439	4.378	30	1	IIEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC[C@@H](C)O)[C@H]2C	2356558717	JRJUFEPZJLDKBP-MFGWNLJVSA-N	430.585	4.450	30	1	IIEF	
C=CCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21	95553954	BMRSXSKRCJEMNY-KRWDZBQOSA-N	441.549	4.141	30	1	IIEF	
Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)CC2)cc1	586955911	ZHWMNXNDNGJNFB-UHFFFAOYSA-N	448.470	4.330	30	1	IIEF	
O=C[C@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587537986	CFGUHWFZTNYTBV-GHTZIAJQSA-N	425.234	4.211	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587569443	LFJGRCXKRZYIEX-NHZRIVAWSA-N	443.455	4.261	30	1	IIEF	
Cc1ccc(CC[C@]2(c3cccc(C#N)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1	963486965	ALHJFSKDZPATCS-WNCULLNHSA-N	426.516	4.356	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	13783604	VOKBOMKQXKLQSI-ZURQZEFRSA-N	438.520	4.198	30	1	IIEF	
O=c1[nH]c2ccc(C#Cc3cccnc3)cc2c(OCC2CCNCC2)c1-c1cccs1	103257183	BJXNSOUJIBXHQS-UHFFFAOYSA-N	441.556	4.430	30	1	IIEF	
CCOc1ccc([C@@]2(C=O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCC	587596015	MUOAUTUUADCNFJ-RCZVLFRGSA-N	434.444	4.246	30	1	IIEF	
CCOC(=O)C[C@]1(c2cccc(C#N)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587734757	SXTRNJCHFSWVFC-LRTDBIEQSA-N	431.305	4.191	30	1	IIEF	
Cc1nn2c(c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)NCC[C@H]2C(F)(F)F	587891443	FDFZDXFXQRITCE-INIZCTEOSA-N	445.272	4.128	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCCCC2)c(F)c1	587894666	UTKCTHPJGZDYLQ-UHFFFAOYSA-N	447.337	4.469	30	1	IIEF	
CCCCCCC#Cc1ccc(CO[C@H]2CN[C@H](C(=O)NCCc3ccccn3)C2)cc1	1857750423	YOIQMHTZTYLXDX-FTJBHMTQSA-N	433.596	4.010	30	1	IIEF	
CC(C)=C[C@H](C)C[C@@H](C)C=CC(=O)NC1=C[C@](O)(CCCCC(=O)O)C=C(Cl)C1=O	2356412562	TXGICURJQBELHX-QQMNAOGKSA-N	437.964	4.253	30	1	IIEF	
C=C([C@@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C[C@H]1OC(=O)/C(C)=C\C	35849507	RYCPLJPOJZTHII-KBFKXMAASA-N	432.557	4.434	30	1	IIEF	
Cc1cccc(-c2nc(N3C[C@H](C)C[C@@H](C)C3)ncc2C(=O)N(CCC#N)CCC#N)c1	82145549	BYVNZEJYPQEKMM-WOJBJXKFSA-N	430.556	4.204	30	1	IIEF	
C=C([C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)C=C(C)C)[C@@H](CC=C(C)C)OC(=O)C=C(C)C	238739571	FFNBELJIFWAQPN-OJFYTFCYSA-N	430.541	4.401	30	1	IIEF	
C=C(C)[C@@H](O)Cc1cc(O)c(OC)c2oc3c4c(cc(O)c3c(=O)c12)OC(C)(C)C4(C)C	238758097	NBZJVJLUKLTQSD-ZDUSSCGKSA-N	440.492	4.294	30	1	IIEF	
C[C@@H]1CCC(=NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C(=O)O)c(=O)n21	253691670	SLXGOVTVKXMTGY-MRVPVSSYSA-N	448.323	4.150	30	1	IIEF	
Cc1cc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)ccc1C#CCN	621485668	FDIRLYNFIQISHN-JOCHJYFZSA-N	431.565	4.061	30	1	IIEF	
O=C(N=c1[nH]nc(-c2ccc(O)c(O)c2)s1)c1ccc(/C=C/C(=O)c2cccs2)cc1	1857655620	VVDGSMJZPQLZQD-WEVVVXLNSA-N	449.513	4.248	30	1	IIEF	
CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]54[C@H](C)NC)[C@@H]3CC[C@H]2C1=O	2356594200	LVAFERHGCLNOLQ-NYBKZGNOSA-N	440.628	4.140	30	1	IIEF	
N#C[C@H](C(=O)C(=O)[C@@H](C#N)c1ccc(Br)cc1)c1ccc(Br)cc1	1616794	ZHYCZNYRBODWQV-HOTGVXAUSA-N	446.098	4.264	30	1	IIEF	
COc1cc(OC)c(N2CCN(c3ccccc3)CC2)cc1C(=O)/C=C/c1ccncc1	28871324	FSBVOBWKHHYDTH-CMDGGOBGSA-N	429.520	4.322	30	1	IIEF	
CC[C@@H](C)[C@@H](S)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	29549641	GCAAQVSJZSXZDY-MWRLGJARSA-N	429.582	4.098	30	1	IIEF	
N#Cc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1	34636432	FDNBRUPZXDMACL-LFYBBSHMSA-N	425.404	4.372	30	1	IIEF	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCC(=O)NO	45366482	UCSIYDCODBRGKW-UHFFFAOYSA-N	434.855	4.229	30	1	IIEF	
CC(C)=CCC1=C(OCc2cn(-c3ccc([N+](=O)[O-])cc3)nn2)C(=O)c2ccccc2C1=O	1857652459	NGAJHNJCXVJRMA-UHFFFAOYSA-N	444.447	4.382	30	1	IIEF	
CCC#CCOC(=O)[C@H](C)NC(=O)c1coc(-c2ccc(OCCCCCC)cc2)n1	82070788	HIBCIBOSHMQXJH-SFHVURJKSA-N	426.513	4.376	30	1	IIEF	
O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	95875189	NLUGONYAXCYBDK-TWJOJJKGSA-N	447.554	4.044	30	1	IIEF	
CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)c(Cl)c1)[C@@]1(O)c3ccccc3C(=O)[C@@]21O	299855850	BSGRHLVKBVAVEG-XZOQPEGZSA-N	444.314	4.229	30	1	IIEF	
O=C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587543068	HHCQMHMTINJEIT-NQIIRXRSSA-N	425.234	4.211	30	1	IIEF	
CCOC(=O)c1ccnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12	587886549	KSIVAVGLPDWXTI-UHFFFAOYSA-N	441.314	4.429	30	1	IIEF	
CCCn1cnc2cc(C#N)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21	587888284	FFFJYBVPRLAKOX-UHFFFAOYSA-N	425.319	4.335	30	1	IIEF	
CC1(C)C=Cc2c(c(C[C@@H]3OC3(C)C)c3occ(-c4ccc(O)cc4O)c(=O)c3c2O)O1	13374418	VRTMVABVMRIEKT-SFHVURJKSA-N	436.460	4.481	30	1	IIEF	biogenic
N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccc4c(c2)OCO4)[C@H](CO)N3)c1	95878710	XYLNJKDQZFYWCE-SSEPRJSISA-N	439.515	4.304	30	1	IIEF	
COc1cc(OC)c(C2=CCN(C)CC2)c(OC)c1/C=C/C(=O)c1ccc([N+](=O)[O-])cc1	98084521	RRZSDACGCHJFGO-MDZDMXLPSA-N	438.480	4.236	30	1	IIEF	
Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5ccc(C#N)cc5)[nH]c4C)ccc3[nH]2)n1	115833700	UCPAZUWZHAYDFX-UHFFFAOYSA-N	437.463	4.027	30	1	IIEF	
COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C=N/Cc2ccccc2)cc1	169320269	UMSJHIYKONYNAS-PCLIKHOPSA-N	428.448	4.369	30	1	IIEF	
C=C1[C@H]([C@H](C)CC)O[C@H](C=CC=CC(=O)O)[C@H](O)[C@@H]2[C@@H]3CC=C(C)C[C@H]3C=C(C)[C@@]12O	2356722849	RNNQLHOUBURQQV-RHIYSVQNSA-N	428.569	4.194	30	1	IIEF	
CC(C)OC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)CCC(=O)O)[C@@H]21	35000821	AOMNMLRMKLJUOY-IMNLCBETSA-N	446.584	4.292	30	1	IIEF	
Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCCCC1	40430046	RCUSFXIASRCUQJ-IPPBACCNSA-N	444.518	4.159	30	1	IIEF	
CCOC(=O)[C@@H]([C@H]1CCCc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O)[N+](=O)[O-]	587097017	GNRGQTQRKRGXQX-QMHKHESXSA-N	430.460	4.383	30	1	IIEF	
CCOC(=O)C[C@]1(c2cccc(C#N)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587574315	WZHDDMXYKPIRSK-RCZVLFRGSA-N	429.428	4.074	30	1	IIEF	
COC(=O)C1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CCC1	587883272	DLIRFPUEIDNIDQ-UHFFFAOYSA-N	430.331	4.299	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(ccn2S(=O)(=O)c2ccc(C)cc2)n1	587919574	QKYKLFNZBBZSMJ-UHFFFAOYSA-N	437.908	4.039	30	1	IIEF	
CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc(C#N)c3)C(=O)CCC2)c(F)c1F	13587327	QKJWSSOBUZRRQM-UHFFFAOYSA-N	448.473	4.358	30	1	IIEF	
O=C(CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1F)NO	40576038	SCYRNQUNRQOOHP-UHFFFAOYSA-N	427.476	4.323	30	1	IIEF	
CC1=C2C(=O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]12O[C@H]1C[C@H](C)CN[C@H]1[C@H]2C	95911930	YQGYDJYDIWCHOB-HOMXTQOPSA-N	427.629	4.261	30	1	IIEF	biogenic,in-vitro
COc1ccnc(-n2cccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C#N	587756157	RBVUKPXKDNVICK-YUNKPMOVSA-N	441.304	4.278	30	1	IIEF	
CC(=O)c1ccc(-n2ccnc2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878426	CLSCFDZCAFLDHG-UHFFFAOYSA-N	426.303	4.092	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)C2CCOCC2)c1	587882494	CLTYYZQUHYZANX-UHFFFAOYSA-N	430.331	4.313	30	1	IIEF	
Cc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(OC(F)(F)F)cc1	1857590587	GLDLUGVHUDLNTR-ODCIPOBUSA-N	427.408	4.130	30	1	IIEF	
CC1(C)O[C@@]23CC[C@H]1[C@](N)(CCCO)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1	2356531170	RDAYGVRACNSMFC-XYFURSBESA-N	437.624	4.344	30	1	IIEF	
CC1(C)C(=O)CC[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@@]321	2356660117	FPCWRALSPVOXSP-JUOSBRBCSA-N	440.536	4.088	30	1	IIEF	
CC(=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O)CC[C@H](O)C(C)(C)O	2356717729	WITPWPNGSBUCIY-QHCPKHFHSA-N	426.509	4.100	30	1	IIEF	
CC[C@@H](C)[C@H](C[C@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	34803136	QNFZZYTZOCVPOY-DZWOVHDNSA-N	443.609	4.488	30	1	IIEF	
CC1(C)Cc2c(sc(NC(=O)C(=O)Nc3ccc(Cl)c(F)c3)c2C#N)C(C)(C)N1	52912447	ILULMWLBQRSXST-UHFFFAOYSA-N	434.924	4.149	30	1	IIEF	
CC(=O)CCC(=O)OCC[C@@]12C[C@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@]23C(=O)O	194953484	SCBRQYALIKAGRM-MXVHWSFQSA-N	444.568	4.214	30	1	IIEF	
N#Cc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1Cl	473194499	PIIFSEKLRTUDQZ-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
CCOc1ccc([C@@]2(C=O)NC3(CC3)Cc3ccc(Br)cc32)cc1OCC	961614380	KYCVJBIQRLSJEG-JOCHJYFZSA-N	430.342	4.367	30	1	IIEF	
O=C1Nc2cc(Br)c(Br)cc2/C1=C1/Nc2ccccc2/C1=N\O	1772602635	QKVFMYUDACKNOA-WQGZHNTLSA-N	435.075	4.179	30	1	IIEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@](=O)c2ccccc2)cc1	13746767	VOTCSLPLSNWCIJ-HKBQPEDESA-N	427.529	4.038	30	1	IIEF	
O=C(O)COc1ccc(CC2=C(n3ccc4ccccc43)c3ccccc3C(=O)C2=O)cc1	29562021	YQJMVRXKMBCFBZ-UHFFFAOYSA-N	437.451	4.372	30	1	IIEF	
C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C	137727200	IJPAWOHKBUAITQ-RWVFDGEJSA-N	446.672	4.469	30	1	IIEF	
C=C1C[C@@]23C=CC(=O)[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)S)c4O)[C@@H]2C[C@H]1CC3	2356797321	NUFGXSJHUPZANV-NMQOSXBWSA-N	441.549	4.394	30	1	IIEF	
C#Cc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1	28868993	UTCVZDGBUSLXBQ-UHFFFAOYSA-N	430.379	4.307	30	1	IIEF	
COc1ccc(/C(=C\c2ccc(SC)cc2)C(=O)NCCCCCC(=O)NO)cc1	59261267	YGGGXDOBLIHUOI-LTGZKZEYSA-N	428.554	4.140	30	1	IIEF	
CC(C)(C#N)c1ncc(C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1-c1cncnc1	205441656	XFXOYGVNYUTBIG-UHFFFAOYSA-N	427.386	4.491	30	1	IIEF	
COc1ccccc1NC1=CC(=NS(=O)(=O)c2ccc(F)cc2)c2ccccc2C1=O	1857618785	PUWSYMXHVOTYSH-UHFFFAOYSA-N	436.464	4.205	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)C(=O)CC[C@H]2O[C@]21C	2356713180	BIFKZMRQMUVZIN-HPAXZXDFSA-N	444.524	4.315	30	1	IIEF	
COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccco2)cc1	18090354	RTGKTNHTUVOLPZ-ZPKJPUMHSA-N	435.505	4.449	30	1	IIEF	
CC1(C)C=Cc2c(O)c3c(c([C@@H](O)[C@H]4OC4(C)C)c2O1)O[C@H](c1ccc(O)cc1)CC3=O	59776622	XEUUWHJBYVEMMA-LERMDLETSA-N	438.476	4.199	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(OC)cc1	82231022	MUYITSNEJWTENS-NKHOYCFXSA-N	427.497	4.100	30	1	IIEF	
O=C(c1ccccc1F)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21	95877769	HRLUQIICFQACSL-RFLWCCGPSA-N	444.481	4.354	30	1	IIEF	
Cc1cc(C(=O)O)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1	96271594	UDLFDWBCKIFPPV-UHFFFAOYSA-N	443.868	4.206	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2cccc2)c(C(=O)O)c1	587880749	AYTFEXDUPZYYPJ-UHFFFAOYSA-N	427.287	4.193	30	1	IIEF	
N#Cc1ccccc1-c1cn2c(CN3CCOCC3)c(-c3ccc(Cl)cc3)nc2cn1	1857771729	ZNBONFXPKUMDEZ-UHFFFAOYSA-N	429.911	4.421	30	1	IIEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=C[C@H](OC(C)(C)C(=C)C)C[C@H](C)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356286845	AMHPTXTUWCEFQO-BRUWOQDOSA-N	446.584	4.439	30	1	IIEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(OC(C)(C)C(=C)C)C=C(C)[C@@H](O2)[C@@H]2OC(=O)C(=C)[C@H]12	2356614038	FIWYGQHIJJUQBW-RCCCMVMJSA-N	428.525	4.335	30	1	IIEF	
COc1ccc2nc3c(O)n(/N=C/c4ccc(OC)c(CN5CCCC5)c4)c(C)nc-3c2c1	13638915	ZXHJBZNJUGTASZ-VULFUBBASA-N	445.523	4.045	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)[C@H](C)CC)[C@@H]1[C@H]2OC(=O)/C(C)=C\C	38991672	QLTBTKCOKBXUAF-GUTAQFDESA-N	432.557	4.378	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/O[C@@H]2CCCCO2)[C@]13C(=O)O	101484501	HUWZSADBZHWVIU-GULOQMJNSA-N	429.557	4.440	30	1	IIEF	
CC1(C)OB(c2ccc(O)c(NC(=O)COc3ccc(-c4ccccc4)cc3)c2)OC1(C)C	170124780	RGBWPLFZSXJBAE-UHFFFAOYSA-N	445.324	4.376	30	1	IIEF	
CCOc1ccccc1[C@](N)(c1nc2cc(C#N)cc(Br)c2[nH]1)C(F)(F)F	587093570	URHNFOLCAKTKDG-KRWDZBQOSA-N	439.235	4.360	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(-c2ccccc2)nc2ncccn12	587890334	AUYWTDYBRTWRGW-UHFFFAOYSA-N	435.314	4.414	30	1	IIEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)C(F)(F)F	587893323	ZDMZSJONTXISPN-UHFFFAOYSA-N	429.225	4.031	30	1	IIEF	
CC(C)C[C@@H](/C(O)=N/Cc1ccco1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O	2131166	BTAGMGMDLICHIS-NBGIEHNGSA-N	448.523	4.368	30	1	IIEF	biogenic
C=CCn1c(=O)c([C@H]2C3=C(CCCC3=O)Oc3cc(C)oc(=O)c32)cc2cc(C)ccc21	103184008	HBJMCSQMUBBWTL-QFIPXVFZSA-N	429.472	4.289	30	1	IIEF	
C=C(C(=O)OCc1cn(Cc2ccc(F)cc2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	103248167	IUQSSIIPYZWKND-LYLBAIIYSA-N	437.515	4.407	30	1	IIEF	
Nc1ccnc(Oc2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587879300	NNSUVVJYNMOFHZ-UHFFFAOYSA-N	426.303	4.473	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H]2CN3CCSC3=N2)cc1	587898554	IXVXYHCYDLMEAR-FQEVSTJZSA-N	444.387	4.163	30	1	IIEF	
C[C@H](O)CNC1=C(Cl)C(=O)c2ccccc2[C@@]12NCCc1cc(-c3ccccc3)ccc12	962667721	MSTSQTRDPQPLAB-CBZJRKILSA-N	444.962	4.360	30	1	IIEF	
C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(CN)CC1(F)F	1772578701	GPMFKZJCVQKCNZ-MIYBSIDFSA-N	437.490	4.431	30	1	IIEF	
COc1ccc(C(C)(C)C)cc1Cn1c(C(=O)NCC2(CO)CC2)cc2cc(C#N)ccc21	71318864	DYNCAYKKYHHXGH-UHFFFAOYSA-N	445.563	4.370	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)N1	587758251	COSILLLFGWSZNF-VQZRKKFQSA-N	438.341	4.098	30	1	IIEF	
CC(=O)O[C@H]1C(=O)C[C@@H]2C(=CC[C@@H]3[C@]4(C)CC=C(C(C)=O)[C@@]4(C)CC(=O)[C@@]23C)C1(C)C	1857774314	ROUQCFBPOCRSEN-ZDDIXMJPSA-N	426.553	4.390	30	1	IIEF	
C[C@@H]1CN[C@@H]2[C@H](C1)O[C@]1(CCC3=C(C(=O)[C@@H]4[C@@H]3CC=C3C[C@H](O)CC[C@]34C)[C@H]1C)[C@@H]2C	2356687465	QRXOCOSLDOPPKH-ZKKHMJCMSA-N	425.613	4.181	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	2356706164	VOKBOMKQXKLQSI-GLLRUIEJSA-N	438.520	4.198	30	1	IIEF	
CCCC(O)=C1C(=O)[C@@H](C(=O)OC)C(C)(C)CC1=NCCc1ccc(OC)c(OC)c1	2356839284	LSORLJPBXKSDRT-NRFANRHFSA-N	431.529	4.088	30	1	IIEF	
COc1ccc(/C=C/C(=O)C(F)(F)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC	84670267	JWIYAHUEABULFX-MKICQXMISA-N	432.419	4.221	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1cccnc1-c1ccccc1	95582056	VJOTYMNXCJKHAJ-UHFFFAOYSA-N	435.490	4.065	30	1	IIEF	
O=C1CS/C(=N\N=C2[C@H]3CCC[C@H]2[C@@H](c2ccc(F)cc2)N[C@@H]3c2ccc(F)cc2)N1	169298326	ZRTBGLIUWKKFMV-FMWKFLBASA-N	440.519	4.342	30	1	IIEF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2S(=O)(=O)c2cc(C#N)ccc21	587489031	AJZVVLHRYJRCJN-VWLOTQADSA-N	445.496	4.272	30	1	IIEF	
O=C1C=C(Cl)[C@@]2(N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2ccccc21	962924209	WGJCKIKBHXYESU-SQJMNOBHSA-N	447.874	4.346	30	1	IIEF	
CNC(=O)c1cc(Oc2ccc(C(=O)/C=C/c3ccc(OC)c(OC)c3OC)cc2)ccn1	1772608200	TWFUYDYDPJYQDI-YRNVUSSQSA-N	448.475	4.155	30	1	IIEF	
CCCCC/C=C\C[C@@]1(O)C=C(Cl)C(=O)[C@@H]1[C@H](/C=C/CCCC(=O)OC)OC(C)=O	14683533	LAWSLZINBLIPFW-NRPCDHBGSA-N	440.964	4.397	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1cccc(O)c1	82167567	PTSWUAIZRZZLOD-QJBKUUQYSA-N	439.508	4.331	30	1	IIEF	
CC1=C(O)C[C@H](Cc2cccc3c2CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C3)C1=O	299823543	QIWVMARQEAOIQU-PKOBYXMFSA-N	445.968	4.139	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(Cl)nc(Cl)nc2c1	587889159	VZRUEJUAPCANAH-UHFFFAOYSA-N	440.117	4.349	30	1	IIEF	
C=CCCCCCCCCCCC[C@]1(O)C=C[C@@H]2N(CCCCNC(=N)N)CCCN21	2356870991	XVZIEKSLUZFIFJ-NOZRDPDXSA-N	433.685	4.319	30	1	IIEF	
Cc1ccc(S(=O)(=O)/C(=C/c2c(O)cc(O)cc2O)C(=O)c2ccc(Cl)cc2)cc1	64516647	HWSHKXSQWPSBJF-CIAFOILYSA-N	444.892	4.463	30	1	IIEF	
CC(C)OC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]21	118930306	DARRTMRRTYBDPU-OWDYLINNSA-N	438.564	4.404	30	1	IIEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H](OC(=O)/C=C\[C@@H](CC)OC(=O)/C(C)=C\C)[C@@H]2C)[C@H](O)[C@@H]1O	238756977	RBNZUDGNUIATAX-GOEYFCEOSA-N	448.600	4.113	30	1	IIEF	
O=C(O)CCc1c[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc12	587886545	KONFXQXUZBLFGE-UHFFFAOYSA-N	429.303	4.202	30	1	IIEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(=C5NCCc6nc[nH]c65)C(=O)[C@]4(C)[C@H]3CC[C@@]21C	2356796366	NEGWTHUBGJVJFA-GHJKPJLRSA-N	433.596	4.469	30	1	IIEF	
CCCOc1ccccc1N1C(=O)[C@@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	3190574	GZOMTJARUPYCTD-GMMLXXJASA-N	437.495	4.225	30	1	IIEF	biogenic
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	29404855	ZZPJZIYVIWPYFT-RXOZFGASSA-N	432.651	4.473	30	1	IIEF	
N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(Cl)cc4)c4ccccc34)CC2)nc1	40976144	HZYOJTRPVYPKHR-UHFFFAOYSA-N	440.938	4.467	30	1	IIEF	
COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1ccccc1C	45334412	WNOLNUDUPBZHRD-UHFFFAOYSA-N	434.492	4.273	30	1	IIEF	
N#Cc1cc2c(cc1F)OC[C@@]21C(=O)N(Cc2ncccc2C(F)(F)F)c2ccccc21	103177709	MGUORPGEPGUEIR-QFIPXVFZSA-N	439.368	4.336	30	1	IIEF	
COc1ccc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878648	NWJRETOYEZNCHF-UHFFFAOYSA-N	427.125	4.475	30	1	IIEF	
COc1ccc(-c2ncncc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587880011	BHNBFUGODJDEMR-UHFFFAOYSA-N	426.303	4.169	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc(C(=O)O)c1	587882572	GJQZEMMRMNBOGR-UHFFFAOYSA-N	441.108	4.165	30	1	IIEF	
CC(C)CC=C[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356588288	OCRDPCHFPJSJIE-DWNSEOLWSA-N	430.629	4.287	30	1	IIEF	
COc1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1	3963656	OEXFHGDRMDVSJT-UONOGXRCSA-N	433.434	4.112	30	1	IIEF	
N#CCCCN/C(N)=N\C(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2	29130120	SBURTOXJOBDAJO-UHFFFAOYSA-N	443.595	4.358	30	1	IIEF	
CC(C)(C#N)NC(=O)c1cccc(-c2cc(-c3ccc(CNC4CCOCC4)cc3)on2)c1	66074517	WWJPXQHKUSHQQL-UHFFFAOYSA-N	444.535	4.309	30	1	IIEF	
O=C1C([C@@H]2NCCc3ccccc32)=C(O)C[C@H](c2c(F)cccc2Cl)[C@H]1n1cncn1	195453024	WXBBPTBNJLNSFC-UJUVCNOISA-N	438.890	4.067	30	1	IIEF	
CCOc1ccc([C@]2(C=O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC	587596014	MUOAUTUUADCNFJ-DHLKQENFSA-N	434.444	4.246	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn2c(Cl)cc(Cl)nc12	587889554	ZGIQJKNRPIBJOA-UHFFFAOYSA-N	428.106	4.053	30	1	IIEF	
Nc1nc(Cc2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cs1	587897662	OAUYMICWSYIBIM-UHFFFAOYSA-N	430.360	4.333	30	1	IIEF	
COc1ccc(Nc2ncnc3c2[C@H](c2ccc(O)c(O)c2)C2=C(CCCC2=O)O3)cc1	1772601167	AZHMAPGQOMQDTB-HXUWFJFHSA-N	431.448	4.171	30	1	IIEF	
C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@H]1NC(=O)CC	1857760676	DGZSTNRVZXNCEQ-LJQANCHMSA-N	425.492	4.394	30	1	IIEF	
CC1(C)O[C@]23[C@H]4C#CCc5cc(O)ccc5C[C@@H]5CCC[C@@H]2[C@H]5CC[C@@H]3C[C@@H]1[C@@]4(N)CCO	2356353347	MPGAEWDHGTYKQH-IBGIIDFASA-N	449.635	4.200	30	1	IIEF	
CC=C(C)C(=O)OC[C@H](C)[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=CCC[C@]2(C)O[C@@H]2[C@@H]1O	2356609849	AIYUBYPLDAUXRO-VPLWQFIYSA-N	434.573	4.275	30	1	IIEF	
N[C@H](CNc1nc(-c2ccncc2)nc2c(C#CC3CC3)csc12)Cc1ccccc1	223689223	RPCPDDUHFKDKDO-NRFANRHFSA-N	425.561	4.497	30	1	IIEF	
CCOC(=O)c1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc2n1C	587888854	SJIAZCNGUTWHHH-UHFFFAOYSA-N	443.330	4.372	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1I	587895543	SGZLUOYYCYJWML-UHFFFAOYSA-N	444.099	4.308	30	1	IIEF	
O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@](c2ccc(Cl)nc2)(C(F)(F)F)N1	962691745	CUCBMCDGHJQVFO-IUODEOHRSA-N	442.718	4.298	30	1	IIEF	
C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C	2356409388	HMPQLCNIGOHFAE-AHSHWCRWSA-N	427.629	4.466	30	1	IIEF	
CC(C)c1nc(C2CC2)cc(-c2ccc(F)cc2)c1C#C[P@](=O)(O)C[C@H](O)CC(=O)O	26668504	VCNUBBARROSDIB-GOSISDBHSA-N	445.427	4.304	30	1	IIEF	
COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@](O)(C(C)C)C=C3C(=O)C[C@@]12C	45367219	AHBQIYSLXQMIEO-WBZPMCRCSA-N	448.600	4.382	30	1	IIEF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@@]32C)O[C@@]12OC(=O)[C@H](C)C[C@@H]2O	255209665	FPDVRKAPLKDJHR-MQRMPYHQSA-N	440.580	4.196	30	1	IIEF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C\c2nc3cc(C#N)c(C#N)cc3[nH]2)c1	587050177	VNQXVCVRCLESPF-SREVYHEPSA-N	432.871	4.350	30	1	IIEF	
N#Cc1cccnc1NCc1cccc(-c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)c1	587231437	WYCFLPSISBIENU-UHFFFAOYSA-N	448.490	4.168	30	1	IIEF	
O=Cc1ccc(Oc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1	587887631	WDABUKAMUNUEDZ-UHFFFAOYSA-N	440.286	4.099	30	1	IIEF	
COC(=O)c1cc(I)cc(C#Cc2cc(Cl)ccc2OC)c1	587917484	KPFCBXJRKHZJCU-UHFFFAOYSA-N	426.637	4.140	30	1	IIEF	
N#C[C@H](C(=O)NC1CCCCC1)C(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2	957993413	CAXAHLSOQUEXIJ-QHCPKHFHSA-N	438.531	4.409	30	1	IIEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(CC)cc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12	1857644830	UCZIGGQJUDRVJV-IVYIWDLZSA-N	438.520	4.324	30	1	IIEF	
N/C(=N\c1ccc2nc(NC3CCN(C4CCOCC4)CC3)sc2c1)c1cccs1	28818933	MTWXMNWWNGOHQM-UHFFFAOYSA-N	441.626	4.450	30	1	IIEF	
CC(C)(C)c1ccc(OCC(=O)Nc2cc(B3OC(C)(C)C(C)(C)O3)ccc2O)cc1	170124787	PWSOTBSOROOXRF-UHFFFAOYSA-N	425.334	4.006	30	1	IIEF	
COC(=O)c1ccc(-n2c(C)cc(-c3[nH]c4ccc(S(C)(=O)=O)cc4c3C#N)c2C)cc1	587650585	ODQYMFMQVUJSOD-UHFFFAOYSA-N	447.516	4.304	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c(S(=O)(=O)NCc2ccccc2)c1	587918154	DFKJIJUMSAMOPK-UHFFFAOYSA-N	441.936	4.236	30	1	IIEF	
N#CC[C@@]1(C2CC(F)(F)C2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963420232	VOTYDAGZSZMESE-NBGIEHNGSA-N	449.457	4.474	30	1	IIEF	
CC1(C)[C@H]2CC(=O)[C@]3(C)[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]543)[C@]2(C)CC[C@H]1O	2356680003	PHTAMFNWUKAAAC-MILRMQCBSA-N	442.552	4.214	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c([C@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587589443	ORRBBYFICDHXAS-NBGIEHNGSA-N	446.459	4.285	30	1	IIEF	
COc1ccc(S(=O)(=O)Nc2ncc(C#Cc3cc(Cl)ccc3OC)s2)cc1	587919089	GEFDNCJDIDFOEC-UHFFFAOYSA-N	434.926	4.014	30	1	IIEF	
CCCCCCCC(=O)CC(=O)C=Cc1cc(OCO)c(O)cc1Cc1ccc(=N)[nH]c1	2356311183	SUOSACNWPQMYMW-UHFFFAOYSA-N	440.540	4.021	30	1	IIEF	
CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCC2)[C@@H]1CO	95795534	MNLUARXOAXQHDA-IEZKXTBUSA-N	430.552	4.051	30	1	IIEF	
CO[C@@](C)(c1ccc(F)cc1)c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1	146688603	MCTYXAQJYFJNLQ-XMMPIXPASA-N	430.520	4.264	30	1	IIEF	
O=C(O)CCCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885315	YTDJKKNKBISXMW-UHFFFAOYSA-N	432.303	4.141	30	1	IIEF	
C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C)OC(=O)[C@]2(NO)CC1(F)F	1772644103	PYEHENFTKJYLLM-UCCIQRKVSA-N	439.462	4.204	30	1	IIEF	
CC(=O)O[C@@H]1C=C(C)[C@H](O)C[C@@H]2O[C@]2(C)C[C@@H](OC(=O)C=Cc2ccccc2)[C@@H]1C(C)C	2356754054	APXHKNWHWXSBRB-SDLUQVTBSA-N	442.552	4.074	30	1	IIEF	
CCOc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OCC)C(=O)C=CC3=O)C2=O	43587137	LVXQBMWGOIRFRS-UHFFFAOYSA-N	430.456	4.499	30	1	IIEF	
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN1CCC(O)CC1	45195421	ZKYPNCZPRRXSGB-UHFFFAOYSA-N	441.531	4.443	30	1	IIEF	
CN1c2ccc(-c3cccc(C#N)c3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCCC2)[C@@H]1CO	95878520	DMOXRIFYDYXMLV-ZSQFBXSQSA-N	444.579	4.441	30	1	IIEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1cc(-c2ccc(C(C)(C)C)cc2)nn1C	103167135	APZYNWQUHCAQST-WEMUOSSPSA-N	434.540	4.060	30	1	IIEF	
C=C(C)CN1CC[C@@]23c4c5ccc(OC)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5	169368506	ILJDFKSSKHJSNQ-CNVJREJJSA-N	428.532	4.042	30	1	IIEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(OCC(C)C)c(Br)cc3[nH]2)C1=O	587038314	GWGMWNHEQKIINS-HNNXBMFYSA-N	438.347	4.153	30	1	IIEF	
CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@@H](C)Cc1nc2c(O)nc(N)nc2[nH]1	587965390	RYYTURQATTVWNH-DXKDUDRNSA-N	425.577	4.577	30	1	IIEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]12C(=O)Nc1c2cc(F)c(F)c1[N+](=O)[O-]	963188886	BGZUVPIDBIEZFU-NTKDMRAZSA-N	446.413	4.192	30	1	IIEF	
C[C@@](O)(COc1ccccc1OC(F)(F)F)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857608035	DMZILBGBZYYGKW-QGZVFWFLSA-N	448.319	4.244	30	1	IIEF	
Cc1cccc(C(=O)Nc2cc(C#N)cnc2N2CCC(Oc3ccc(F)cc3F)CC2)n1	1857609299	SJFAHLSVYKAYEJ-UHFFFAOYSA-N	449.461	4.235	30	1	IIEF	
O=C(C1CCCCC1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21	95794159	YCWOLKZYEKUTGG-DNRSQYFGSA-N	432.539	4.482	30	1	IIEF	
CCC/N=c1\c(/N=C(\O)NC2(CC(=O)OCC)CCCCC2)c(O)oc2ccccc12	103654944	SFEXYGVOQJYAPP-CLCOLTQESA-N	429.517	4.240	30	1	IIEF	
CCOC(=O)[C@]1([C@@H](C#N)c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587731142	HKSSMDJWJBXRQW-ZQWRNJAYSA-N	431.305	4.188	30	1	IIEF	
COc1ccc(Nc2ncnc3c2[C@@H](c2ccc(O)c(O)c2)C2=C(CCCC2=O)O3)cc1	1772601166	AZHMAPGQOMQDTB-FQEVSTJZSA-N	431.448	4.171	30	1	IIEF	
Cc1cc(NC(=O)NCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F	64527632	YSGOTQDWSQSGFJ-LJQANCHMSA-N	434.487	4.168	30	1	IIEF	
CC[C@@H](CO)[C@@H](O)C[C@@H](O)[C@H](C)CC[C@H](C)CCC[C@@]1(C)[C@H](CC)C(=O)C=C[C@@]1(C)O	86053223	HDAGCVMZABLHLE-ORLWWZAZSA-N	440.665	4.262	30	1	IIEF	in-man
C=C(C(=O)OCc1cn(Cc2cccc(F)c2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	103248164	BGHOQQYPKWWLFS-LYLBAIIYSA-N	437.515	4.407	30	1	IIEF	
CCOC(=O)C[C@@]1(C(F)(F)C(F)(F)C(F)(F)F)CC(=O)c2cc(C)cc(N)c2O1	587383647	ZHNRUSOTQYBPAE-CQSZACIVSA-N	431.304	4.067	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2ccc(Br)nc12	587889550	NNNFENCOQJZTOH-UHFFFAOYSA-N	449.135	4.410	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)cc2nc(O)[nH]c12	587891821	PFOXVJYTSMYMNI-UHFFFAOYSA-N	442.224	4.305	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)C(C)=CC)CC[C@H]1C)[C@H]2OC(=O)C(C)=CC	2356449639	SRBBDMVRDLLMJD-YSRXSPCDSA-N	430.541	4.298	30	1	IIEF	
CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@]54[C@H](C)NC)[C@@H]3CC[C@H]2C1=O	2356594201	LVAFERHGCLNOLQ-RKWRNHRVSA-N	440.628	4.140	30	1	IIEF	
C=C1C[C@H](OC(=O)C2=C(C)OC2)[C@H](C(C)C)[C@@H]2[C@@H]1C[C@H](OC(=O)C(C)=CC)[C@H]2C(C)=O	2356627124	WYABLCZFBNCHMK-PJTLEZBXSA-N	430.541	4.154	30	1	IIEF	
CCC1=C2[C](C3=C(CC(C)(C)CC3=O)N1CCN(C)C)N(CCN(C)C)c1ccccc12	2356870883	FYLMTJBANRAWCQ-UHFFFAOYSA-N	435.636	4.242	30	1	IIEF	
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5cc(C(N)=O)oc5c4)CC3)c2c1	13582547	SRDHJWOHYPFNTJ-UHFFFAOYSA-N	441.535	4.030	30	1	IIEF	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)sc2c1C[C@H](C)CC2	28565327	UEDYQOYXSITYBW-CYBMUJFWSA-N	436.555	4.073	30	1	IIEF	
CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(F)c2)N/C1=N\CCc1c[nH]c2ccccc12	36381726	BTCBDZRKBKOILI-QHCPKHFHSA-N	434.515	4.319	30	1	IIEF	
C[C@H](NC(=O)c1cccc2c1N(Cc1ccc(C#N)cc1)CC2)c1ccc(C(=O)O)cc1	66252203	WZKIYFGTKZELEI-KRWDZBQOSA-N	425.488	4.310	30	1	IIEF	
CCCCCCCC[C@H]1O[C@H]1C/C=C/C=C\[C@H](O)CC(=O)NC1=C[C@](C)(CC)OC1=O	142743129	OXOAWIMFJLEQMT-COWSQPTQSA-N	433.589	4.484	30	1	IIEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)Cc1cc(C(=O)OC)c(O)c(NC(=O)CO)c1O	2356831155	JMPITXCUYSVFTM-IFJJCPGOSA-N	445.556	4.157	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C(C)=C\C)[C@@H]1[C@H]2OC(=O)/C(C)=C\C	33831622	SRBBDMVRDLLMJD-TUWXXBSTSA-N	430.541	4.298	30	1	IIEF	biogenic,in-vitro
C/C(=N\OCCCCF)c1ccc2nnc(Cc3c(F)cc4ncccc4c3F)n2n1	96170373	QOTAQUQCNCNFEH-VFLNYLIXSA-N	428.418	4.032	30	1	IIEF	
C=C1CC[C@@H]2[C@](C)(COC(=O)c3cccnc3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	169346701	OMDKUUCKQDMQFN-AAQQYLJGSA-N	437.536	4.028	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(CCC#N)nc2-c2ccncc2)N1	587765797	UFWKNPFUYXXGFL-LRTDBIEQSA-N	440.320	4.384	30	1	IIEF	
O=C1CC(=O)CC(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)C1	587883384	JFELDBXVKHBQCP-UHFFFAOYSA-N	428.315	4.110	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)s1	587920546	HIPBRHRWMXPEHU-QGZVFWFLSA-N	435.929	4.330	30	1	IIEF	
N#CC[C@]1(c2cc(F)ccc2F)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21	962920224	DKXFVMTVVGVOSQ-UPVQGACJSA-N	436.414	4.219	30	1	IIEF	
N#Cc1cc(NC(=O)[C@H]2c3ccccc3C(=O)N(C3CCCC3)[C@@H]2c2cn[nH]c2)ccc1F	1857569223	YWASIOZRFZIDNW-XZOQPEGZSA-N	443.482	4.282	30	1	IIEF	
O=C(N[C@H](Cc1cccc2ccccc12)C(=O)OCCCS)C1Cc2ccccc2C1	13586943	ARBOPWPZIKDYTB-XMMPIXPASA-N	433.573	4.145	30	1	IIEF	
Cn1nccc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1	95585412	HYGKFYNJUYBAEK-UHFFFAOYSA-N	437.506	4.008	30	1	IIEF	
N#Cc1c(O)c2c(-c3ccc(Br)cc3)c(Br)sc2[nH]c1=O	98208385	BLJQBTCHXOTSEZ-UHFFFAOYSA-N	426.089	4.359	30	1	IIEF	in-vitro
N#Cc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O	587876753	LOLPHOLGPDRDHT-UHFFFAOYSA-N	438.108	4.044	30	1	IIEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CCC#N)cc1OC	587877621	CUMFOKIGLWRLDB-UHFFFAOYSA-N	431.319	4.177	30	1	IIEF	
CC(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OCC(=O)O	587881198	PSHXIWJSFVRYMF-UHFFFAOYSA-N	434.319	4.291	30	1	IIEF	
C=C1C(=O)O[C@@H](c2cc(OC)c(OC)c(OC)c2-c2cc(OC)c(OC)c(OC)c2)[C@H]1C	15210887	HJRRKGPSJCIEPY-FKIZINRSSA-N	444.480	4.195	30	1	IIEF	biogenic
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)NC(C)(C)C)=CC[C@H]23)C[C@@H](O)C[C@@H]1O	40566771	KZMLDLOAPBXJLF-NKURVZDASA-N	443.628	4.367	30	1	IIEF	
CC(C)=CC[C@@]12OC[C@@H]3C[C@@H](C=C4C(=O)c5c(cc6c(c5O)C=CC(C)(C)O6)O[C@]431)C2=O	95588448	JESNVXLQVMHXLZ-JBWNBHLOSA-N	434.488	4.161	30	1	IIEF	
O=C[C@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587537971	CCMDFMKCYGGASY-WIYYLYMNSA-N	425.234	4.211	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(c2ccc(Br)cc2)N1	587677572	HYYJNSQSDFNHSL-BTDLBPIBSA-N	427.111	4.327	30	1	IIEF	
N#Cc1cccnc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1	1857654675	AQYXRIKJAPZXCU-UHFFFAOYSA-N	429.911	4.421	30	1	IIEF	
Cc1ccc(Cn2cc(Cc3cccc(Cl)c3)cc(C(=O)/C=C(\O)C(=O)O)c2=O)cc1	103005540	RJEHQEBQTVINRO-UUYOSTAYSA-N	437.879	4.158	30	1	IIEF	
C=C1[C@@H]2[C@H]([C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC)[C@H]([C@H](C)O)C(=O)[C@@H]2OC(=O)[C@@H](C)CC	257712455	YTOWGNDHXAGFBR-DOIJYPCPSA-N	448.600	4.257	30	1	IIEF	endogenous,in-man
C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@](C)(O)C(=O)O2)C[C@H](O)C[C@H]1O	2356309616	WMYIVSWWSRCZFA-QYVAWSPVSA-N	444.612	4.220	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C)CC=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@@]2(C)[C@@H]1C	2356672824	ZGTBDTSFLOZSSV-YGXHIZTBSA-N	446.584	4.465	30	1	IIEF	
CC(NNc1ccc(C(=O)c2c(C)cc3ccccn23)cc1[N+](=O)[O-])=C1C=CC(=O)C=C1	13122011	CXKLIQMYMWFHJA-UHFFFAOYSA-N	428.448	4.273	30	3	IIEF	
C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2cccc(Cl)c2Cl)cc1OC	29126108	XAJPMOHVXZGOET-QFIPXVFZSA-N	446.330	4.064	30	1	IIEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@@](C)(O)C(=O)O2)C[C@@H](O)C[C@@H]1O	38791653	WMYIVSWWSRCZFA-UEMFYELUSA-N	444.612	4.220	30	1	IIEF	in-vitro
C=C(C)[C@@H](O)Cc1c(O)c(/C=C/C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	39034546	FAUBWJZFUIHBLR-QLAXGMPUSA-N	440.492	4.364	30	1	IIEF	biogenic,in-vitro
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(NCc2ccccc2)CC1	220974394	BGLUIKXULQMNGE-UHFFFAOYSA-N	446.530	4.206	30	1	IIEF	
CC(C)CS(=O)(=O)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896822	VMJAQBBDEAPUFI-UHFFFAOYSA-N	438.376	4.134	30	1	IIEF	
C[C@@H]1CN[C@@H]2[C@H](C1)O[C@]1(CCC3=C(C(=O)[C@@H]4[C@@H]3CC=C3C[C@H](O)CC[C@]34C)[C@@H]1C)[C@@H]2C	2356687464	QRXOCOSLDOPPKH-OYNIRTBPSA-N	425.613	4.181	30	1	IIEF	
CC(C)C1=CC(=O)[C@]2(C)C3=CC(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@H]2[C@]12C=CC(=O)OC2	13398204	BKBQQOHZTBOOPG-XVUMDKAKSA-N	436.504	4.491	30	1	IIEF	biogenic
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc2c1=O	101552226	FCUICOVWODYVNM-JMIUGGIZSA-N	429.831	4.030	30	1	IIEF	
C/C=C(/C)C(=O)OC/C(C)=C\C(=O)O[C@@H]1CC[C@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C	238744937	LWOXPQKGXBGCAZ-YOCIFRFHSA-N	432.557	4.076	30	1	IIEF	
COC1=C(OC)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c2ccccc2C1=O	587351962	NPOFPFLLUTYYIN-RLWLMLJZSA-N	446.430	4.486	30	1	IIEF	
C=C1[C@H](O)CC[C@]2(C)C[C@H](OCC)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@@H]12)C3(C)C	2356306078	CCONFRZGBLSCIG-ZJTJNJOASA-N	448.600	4.355	30	1	IIEF	
CCC(=O)O[C@@H]1[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]3[C@H](CC[C@]4(C)O[C@H]4[C@@H]12)C3(C)C	2356553846	FJUTYVOFDSVDGI-HZJMXINJSA-N	432.557	4.005	30	1	IIEF	
CCCCO[C@H]1C[C@H](C(=O)NCCC#N)N(C(=O)c2ccc(C3CCCCC3)cc2)C1	4547058	YZQZANNEAISLIG-XZOQPEGZSA-N	425.573	4.164	30	1	IIEF	
N#Cc1ccc(COc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1	13686043	AQYMUQIJCIMKFH-UHFFFAOYSA-N	437.503	4.475	30	1	IIEF	
O=C(O)COc1ccc(Br)cc1[C@@H]1C2=C(O)CCCC2=NC2=C1C(=O)CCC2	82055631	IDINEZANITYDAP-LJQANCHMSA-N	446.297	4.454	30	1	IIEF	
CC1=NOC(=O)[C@H]1[C@H](c1cccc(Br)c1)c1c(C)nn(-c2ccccc2)c1O	101100066	UOWWADZSEJHOTH-RTBURBONSA-N	440.297	4.330	30	1	IIEF	
CCOC(=O)c1oc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1N	587886519	JABXSFYYTVPOMM-UHFFFAOYSA-N	445.302	4.209	30	1	IIEF	
CC(C)[C@H](O)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]45C[C@@H]4CC[C@]5(C)[C@H]3CC[C@]21C	2356438155	UWNPPQITMLRQNJ-MHXOLANJSA-N	430.629	4.119	30	1	IIEF	
COc1ccc(-n2nc(C#CCN(O)C(=O)c3ccncc3)cc2-c2ccc(C)cc2)cc1	28087703	ZCQVKNPBTMNOQD-UHFFFAOYSA-N	438.487	4.134	30	1	IIEF	
CC(C)C[C@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)c1nc2cc(C(F)(F)F)ccc2[nH]1	29336605	QVXRAVFETVTALN-DYVFJYSZSA-N	442.482	4.343	30	1	IIEF	
CC(C)(C)[C@H](NC(=O)Cc1ccc(Cl)cc1)N/C(=N/C#N)Nc1cccc2ncccc12	101632098	DDFOXXYEMGDDKE-JOCHJYFZSA-N	448.958	4.458	30	1	IIEF	
COc1cc2oc(C(=O)O)cc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587886911	VBBZRRUKZWQWQK-UHFFFAOYSA-N	432.259	4.157	30	1	IIEF	
C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@H]4[C@@H]5[C@@H](O)CC6=CC(=O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C(=O)N2C1	8681841	JRKNTCDSHHKHTC-QBGJVOLSSA-N	425.613	4.218	30	1	IIEF	
CC(C)(SCc1cccc(Oc2ccccc2)c1)[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N	28565537	XTKVHTRFIIBOHL-BBTUJRGHSA-N	427.545	4.281	30	1	IIEF	
O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3ccc(O)cc3)cc2-c2ccsc2)cc1	72316580	GPGGCNQZIWRUGW-UHFFFAOYSA-N	433.489	4.165	30	1	IIEF	
COc1ccc(C(=O)/C=C/c2cc(Br)c(Br)n2C)c(OC)c1	96910044	HEEKOUFVQFLKNV-QPJJXVBHSA-N	429.108	4.463	30	1	IIEF	
CCC(=O)O[C@@H]1[C@@H](OC(C)=O)C2=C(C(=O)C(O)=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@H]12	96932992	YYWAXNLNLOSERE-ONTNHIFESA-N	446.540	4.003	30	1	IIEF	
C[C@@H]1CN(c2nnc(Cc3ccccc3)c3ccc(C#N)cc23)CCN1c1ccc(C#N)cn1	169354075	XGAKLPIDELWBDY-LJQANCHMSA-N	445.530	4.074	30	1	IIEF	
CC(C)OC1=C(OC(C)C)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)C1=O	587345879	HJMFGSFBGRSGRD-CYFREDJKSA-N	426.440	4.273	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C1(CCOCC1)CN2	587884684	QCGSVRUGUFACNG-UHFFFAOYSA-N	429.347	4.178	30	1	IIEF	
CC(C)=CC[C@@]12O[C@@]1(CC=C(C)CCC=C(C)C(=O)O)C(=O)c1cc(O)cc(O)c1C2=O	2356716051	AKNFWTRLIQUPJV-DQEYMECFSA-N	440.492	4.488	30	1	IIEF	
CC1(C)OC2=C(C[C@@H]1OC(=O)c1ccc(Br)cc1)C(=O)C(=O)c1ccccc12	35246724	CQNQFKVPYBMCAC-KRWDZBQOSA-N	441.277	4.350	30	1	IIEF	
O=C(/C=C/c1ccc(F)cc1)COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O	72120359	NRMJETRQQVTMQS-FPYGCLRLSA-N	448.402	4.377	30	1	IIEF	
CC(C)[C@@H](C)/C=C/[C@@](C)(O)[C@@H]1[C@@H](O)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12CO	255261411	QQPQKASSGVHQFP-KKGBCROZSA-N	442.640	4.453	30	1	IIEF	
CC(C)(C)C(=O)Nc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnc1C#N	587580197	RMZDQUNYFCBWEB-NZQKXSOJSA-N	443.459	4.346	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)c(NC(=O)[C@@H](C#N)C(C)=O)c1	587900145	ITOIEIWPGCJESU-INIZCTEOSA-N	445.700	4.178	30	1	IIEF	
CC(C)[C@H](C)C=C[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356678727	QQPQKASSGVHQFP-VAUZNGMUSA-N	442.640	4.453	30	1	IIEF	
CCCCC#C[C@@H]1C=C[C@@H](Oc2cc(OC)c(OC)c(OC)c2)[C@H](COC(=O)OCC)O1	8017624	AMVKWTQCXHLFRT-JUXOCIIHSA-N	448.512	4.150	30	1	IIEF	
COC1=C(CC(C)(C)COC(=O)c2cc(OC)ccc2OC)C(=O)c2ccccc2C1=O	28457505	MKEMOKAPUGMSST-UHFFFAOYSA-N	438.476	4.257	30	1	IIEF	
Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2cscn2)cc1C#N	95584307	GSTPQTXQOVQJGK-UHFFFAOYSA-N	437.506	4.008	30	1	IIEF	
CCC(=O)Nc1cc(CNc2c(C#N)c(C)nn2-c2cccc(OC)c2)cc(Cl)c1O	96914312	AFCMAMZHIIJBEX-UHFFFAOYSA-N	439.903	4.381	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@H]2OC(=O)/C(C)=C/C	257544872	SRBBDMVRDLLMJD-QXADXNBYSA-N	430.541	4.298	30	1	IIEF	endogenous,in-man
CCCSc1nc(N/N=C(\C)c2ccc(O)cc2)c2nnn(Cc3ccccc3)c2n1	1772599241	RDQITSXLXBQXIK-MFKUBSTISA-N	433.541	4.313	30	1	IIEF	
N#Cc1ccc([C@H]2CS(=O)(=O)Oc3c2c(C2CC2)nn3-c2cccc(Cl)c2)cc1	1857581022	YYLZIHLTLBOINI-GOSISDBHSA-N	425.897	4.129	30	1	IIEF	
CCN(C)C(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(C(=O)O)cc1)c1ccccc1	169724208	OFCHEKHQCUGWFP-QRPHSONGSA-N	441.487	4.333	30	1	IIEF	
CCc1nc(N)ccc1C#Cc1c(-c2ccc(C(=O)N3CCCC3)c(F)c2)ccnc1C	202386074	FPFXKHVBKFQGJY-UHFFFAOYSA-N	428.511	4.372	30	1	IIEF	
C#CCN(Cc1nc2ccnc(OC)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	587193278	GOZHBPZLPRIMLN-UHFFFAOYSA-N	438.487	4.351	30	1	IIEF	
Cc1nc(F)c(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896056	NBODXYUBCDHCBV-UHFFFAOYSA-N	430.104	4.309	30	1	IIEF	
COc1cc(Oc2ccccc2OCCn2ccc(O)nc2=O)c(C)c2cc(C#N)ccc12	1772576338	LYKAUIWQSLEYNQ-UHFFFAOYSA-N	443.459	4.162	30	1	IIEF	
C=CCC(CO)(CO)c1ccc2nc(C(O)(c3ccccc3)c3ccccc3)n(CC)c2c1	1857596527	VCZSWGJNLYGKTR-UHFFFAOYSA-N	442.559	4.139	30	1	IIEF	
O=C(/C=C/c1cn(S(=O)(=O)c2cccc([N+](=O)[O-])c2)c2ccccc12)c1ccncc1	1857631630	LTWRRSUBVIEMNB-CMDGGOBGSA-N	433.445	4.078	30	1	IIEF	
CC(C)Oc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2	1857747964	GZVFQTNJBRLTFZ-LJQANCHMSA-N	445.466	4.423	30	1	IIEF	
COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c(O)c1CN(C)CCCN(C)C	28896999	USLPZPFTHVQJSD-VAWYXSNFSA-N	446.975	4.342	30	1	IIEF	
CCO[P@](=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	28006713	PTSHMCCZVCAMNJ-SLGOVJDISA-N	436.448	4.141	30	1	IIEF	
CCCCCCCCC(=O)NCc1ccc(OC[C@@H](O)CNC2CCCC2)c(OC)c1	43450351	KPCUGFKQTXBKII-QFIPXVFZSA-N	434.621	4.334	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2c(c1)CCO2	587888437	MMQZCMLMTGJACU-UHFFFAOYSA-N	439.136	4.401	30	1	IIEF	
CCOC(=O)c1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2[nH]1	587888619	OULITKMRKOZJBT-UHFFFAOYSA-N	429.303	4.362	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)cc1C(F)(F)F	587892546	KMORAKIPVXRVOO-UHFFFAOYSA-N	430.209	4.421	30	1	IIEF	
COC(=O)c1ccn(COc2ccc(C#Cc3cc(Cl)ccc3OC)cc2Cl)n1	587902108	KAKNSBFLOHWDSL-UHFFFAOYSA-N	431.275	4.421	30	1	IIEF	
C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccc([N+](=O)[O-])cc3)C(=O)CCC2)cc1	13587299	XTNVLKWVADSCKB-OAHLLOKOSA-N	432.480	4.117	30	1	IIEF	
C=C1CO[C@H]2C3=CC[C@H]4[C@@](C)(CC[C@H]5O[C@@H](CCCNC(C)=O)OC[C@]45C)[C@@H]3CC[C@@H]12	14688629	XQWVHKVUIDMQBH-SGIHBVOUSA-N	429.601	4.378	30	1	IIEF	
C#CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21	58569131	PHNRPWAVVNJJKR-UHFFFAOYSA-N	439.353	4.096	30	1	IIEF	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2c(Cl)c(Cl)cnc2[nH]1	587087809	VHJOVUYLBBHRRM-UHFFFAOYSA-N	432.054	4.347	30	1	IIEF	
Cc1nn(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c(C)c1C=O	587886363	NZKPDEAELWWVIB-UHFFFAOYSA-N	440.330	4.319	30	1	IIEF	
CCN(CC)c1ccc2cc(C(=O)Nc3c(C#N)cnn3-c3ccc(C)cc3)c(=O)oc2c1	1857654107	IVJTYCNHBSWCRA-UHFFFAOYSA-N	441.491	4.257	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C	2356678044	PTGSNHXWKCTCMM-CMQODRRBSA-N	430.541	4.091	30	1	IIEF	
N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(C=O)cc3)C2=S)cc1C(F)(F)F	34806982	GTZNPTXXQCBAQV-UHFFFAOYSA-N	429.423	4.450	30	1	IIEF	
CCC#CCOC(=O)[C@@H](C)NC(=O)c1coc(-c2ccc(OCCCCCC)cc2)n1	82088032	HIBCIBOSHMQXJH-GOSISDBHSA-N	426.513	4.376	30	1	IIEF	
COCCNc1ncc(C(=O)N(Cc2ccccc2)C(C)C)c(-c2ccc(C#N)cc2)n1	82158998	QTIQYGFWYUGDQU-UHFFFAOYSA-N	429.524	4.124	30	1	IIEF	
C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)c1ccccc1)C2(C)C	299852942	ZRVMITYQBLHYCV-PQSONKEPSA-N	438.564	4.098	30	1	IIEF	
O=C(N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1)c1ccc2[nH]ccc2c1	1857547914	WBTIPOZLPLCMOI-OAQYLSRUSA-N	439.393	4.229	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C=C(C)C)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)C(C)=CC	2356765596	CKRLLHSGECDUOT-SQEISDKESA-N	430.541	4.401	30	1	IIEF	
CCCCc1nc(Cl)c(CO)n1Cc1ccc(NC(=O)/C(=N\O)c2ccccc2)cc1	13828014	MOTUOXQWBKFECL-MEFGMAGPSA-N	440.931	4.237	30	1	IIEF	
COc1cc(/N=C(\O)c2csc([C@H](O)CCc3ccccc3)n2)cc(OC)c1OC	82083440	BCLMYWSGCSJADP-QGZVFWFLSA-N	428.510	4.471	30	1	IIEF	
C=C1[C@@H]2[C@H]([C@@H](C(C)C)C[C@H]1OC(=O)/C=C(\C)CC)[C@H]([C@H](C)O)C(=O)[C@@H]2OC(=O)[C@H](C)CC	257712458	YTOWGNDHXAGFBR-RKHOYBMOSA-N	448.600	4.257	30	1	IIEF	endogenous,in-man
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CC(=O)C(F)(F)F)cc1	587891113	OBVWEYUWLYLWIA-UHFFFAOYSA-N	428.237	4.378	30	1	IIEF	
C[C@@H]1C[C@H](O)[C@H]([C@H](C)[C@@H]2CCC3=C(C[C@@H]4C3=CC(=O)[C@@H]3C[C@H](O)CC[C@@]43C)[C@@H]2C)N(C)C1	2356680415	IBEOCWMHXLQQTF-KMGKTEDCSA-N	441.656	4.363	30	1	IIEF	
O=C(O)[C@H](CC#Cc1ccccc1)NS(=O)(=O)c1ccc(/N=N/c2ccccc2)cc1	13862433	LFQCQDFQXKNBRD-ZELUPATCSA-N	433.489	4.275	30	1	IIEF	
CC(C)CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1	29044074	FZRBAMDZJYDNRB-VPUKRXIYSA-N	433.491	4.346	30	1	IIEF	
CCOC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1	143573448	ZBEMOCUXMQAKPF-QHCPKHFHSA-N	446.503	4.180	30	1	IIEF	
C=C(C)[C@H](O)CC[C@@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(O)ccc3O)cc(O)c2O1	299831126	XWIVKPPMRDTBDG-NPRSQMDMSA-N	438.476	4.287	30	1	IIEF	
C#CCn1c(=O)c(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc2ccccc21	473082038	FPACUBDLHQLMAY-LVTZMQIASA-N	427.456	4.087	30	1	IIEF	
O=C1C[C@H](c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CN1Cc1ccc(F)cc1F	587148217	GRQOABMPKQGINL-JTQLQIEISA-N	446.326	4.406	30	1	IIEF	
C[C@H](Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nc2cc(C#N)cc(Br)c2[nH]1	587267450	ZADSNTXPMOBLKM-QMMMGPOBSA-N	431.206	4.187	30	1	IIEF	
CC(C)(C)OC(=O)N1CC(=O)C[C@]2(C1)c1ccccc1CCN2[C@H](C#N)c1ccccc1	963188411	ARFSFQDZWZGVJA-BVAGGSTKSA-N	431.536	4.215	30	1	IIEF	
COc1cc2oc(-c3ccc(NC(=O)c4cccc(C#N)c4)cc3)cc(=O)c2c(O)c1OC	1857561690	HIGMXFMVEMULOV-UHFFFAOYSA-N	442.427	4.307	30	1	IIEF	
CC[C@H](CO)[C@@H](O)C[C@@H](O)[C@@H](C)CC[C@@H](C)CCC[C@@]1(C)[C@@H](CC)C(=O)C=C[C@@]1(C)O	14594713	HDAGCVMZABLHLE-GBDAGCGXSA-N	440.665	4.262	30	1	IIEF	endogenous,in-man
C=C[C@]1(C)CC[C@H]([C@@H](C)C(=O)[C@H](C=C(C)C)OC(C)=O)[C@]12C(=O)Oc1ccccc1C2=O	17220090	VLAIOKFPOXWDDO-BJGRZESYSA-N	438.520	4.480	30	1	IIEF	
CCCCCCCCCC(=O)CC(=O)N[C@@H]1CCCc2cc3c(O)nc(O)nc3nc21	587553087	FLFJZKIHPDTNRS-GOSISDBHSA-N	428.533	4.030	30	1	IIEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br	587878273	VPEQMYGQBBRPHH-UHFFFAOYSA-N	427.125	4.475	30	1	IIEF	
CC[C@H](c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)N1CCNCC1	587884394	KXYBJEQOPFDHFJ-HSZRJFAPSA-N	444.406	4.060	30	1	IIEF	
O=C(O)[C@@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccc(Cl)nc2)(C(F)(F)F)N1	962691749	CUCBMCDGHJQVFO-WFASDCNBSA-N	442.718	4.298	30	1	IIEF	
N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3c[nH]c4cnccc34)CC1)CC2	1857539707	QNOZRYPEGSUDOY-LBZQVFOQSA-N	427.552	4.172	30	1	IIEF	
CC(C)=CC(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)C(=O)CC[C@@H]2O[C@@]21C	2356781746	BVNWRFAZMJIZPL-NBGDCHMHSA-N	444.524	4.315	30	1	IIEF	
CCOCN1C(C)=C(C(=O)OCC)[C@H](C#Cc2ccccc2)C(C(=O)O)=C1c1ccccc1	13764355	MKAJQJWETORWFU-QFIPXVFZSA-N	445.515	4.297	30	1	IIEF	
CC(=O)C[C@H]1C(=O)C(CO)=CC[C@@](C)(CC[C@H]2OC2(C)C)[C@@H]1/C=C/OC(=O)C=C(C)C	85981491	LGHYIEHTLNHNER-SGPCIMAGSA-N	432.557	4.076	30	1	IIEF	
CC1(C)C(=O)C[C@@H]2O[C@@H]3C[C@@]4(C)[C@H](c5ccoc5)C[C@H]5O[C@]54[C@]4(C)OC(=O)C[C@@H]1[C@@]2(C)[C@@H]34	238759851	XYFUPHKWDUUJGG-FFOWJGAASA-N	440.536	4.025	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(N)ccc1N1CCN(C(=O)OC(C)(C)C)CC1	587901691	NOANVUMAPQXZCF-UHFFFAOYSA-N	441.959	4.388	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1	587919341	KSSBELDBUGMMBM-UHFFFAOYSA-N	441.892	4.247	30	1	IIEF	
CCc1cc(C2CC2)c(-c2nc(OC)n[nH]2)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1	1772584111	ODZFAXXBJZXSBK-UHFFFAOYSA-N	427.508	4.031	30	1	IIEF	
CCCCCc1c(OC)cc(OC)c(C(=O)C#Cc2cc(OC)c(OC)c(OC)c2)c1O	1857762677	REXNWWQCGZOBEK-UHFFFAOYSA-N	442.508	4.402	30	1	IIEF	
Cc1ccc(C)c(S(=O)(=O)c2c(N)n(/N=C\c3ccco3)c3nc4ccccc4nc23)c1	8017011	RLMSKOKRNYGMRY-MXAYSNPKSA-N	445.504	4.092	30	1	IIEF	
CCCCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1	36190407	GHTUFXSMIMCXKN-UHFFFAOYSA-N	440.566	4.298	30	1	IIEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@](C)(O)C(=O)O2)C[C@@H](O)C[C@@H]1O	38791657	WMYIVSWWSRCZFA-YMJVTAROSA-N	444.612	4.220	30	1	IIEF	in-vitro
CCCCCCCN1CC[C@@H](NC(=O)Nc2ccnc3ccc(OC)cc23)[C@H](CO)C1	49917620	WVNRQLPWQFLZGA-GHTZIAJQSA-N	428.577	4.018	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(OC)cc1	82231023	MUYITSNEJWTENS-RVCNYPJRSA-N	427.497	4.100	30	1	IIEF	
CCOC(=O)c1cc(Br)c2[nH]c(C#Cc3ccc([N+](=O)[O-])c(C)c3)nc2c1	587262005	KVJBTYZFUOLAOA-UHFFFAOYSA-N	428.242	4.119	30	1	IIEF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CC#N)c(C(C)C)c2c1	587620985	KUDGREFMTMVZSX-UHFFFAOYSA-N	428.470	4.075	30	1	IIEF	
Cc1c(Br)cc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877340	FQXIOHLNVHPIIO-UHFFFAOYSA-N	426.141	4.357	30	1	IIEF	
Cc1nc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br	587881597	SBXYROOAMBGDBK-UHFFFAOYSA-N	426.141	4.478	30	1	IIEF	
CC(=O)Cc1cc(O)cc(O)c1C[C@H](C)C(=O)[C@H](C)C(=O)/C(C)=C/C(C)=C/[C@H](C)[C@@H](C)O	1857575752	OKDIRXPPBVQCFV-QHXVUULASA-N	444.568	4.092	30	1	IIEF	
CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1	38142571	AIANCPCQGZTGKM-FQEVSTJZSA-N	437.500	4.314	30	1	IIEF	
C=CCSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1	101695101	VFQSWLOXLLXHME-ZVHZXABRSA-N	444.520	4.473	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(OC)c(OC)cc1I	587917133	AJNRXFOKMGJGKS-UHFFFAOYSA-N	428.653	4.370	30	1	IIEF	
CC(=NO)[C@]1(N2[CH]C=CC=C2)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356543551	QFKIDMVWJAWKBX-SQLUACQTSA-N	425.593	4.417	30	1	IIEF	
C=C1CC[C@H]2[C@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@H]1CC=C1C(=O)OC[C@@H]1OC(C)=O	2356781064	HQUZOQGUMKRRHU-QCDPFPNKSA-N	432.557	4.332	30	1	IIEF	
COc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cn1	28370984	ATSGTJJGLIGHTK-UHFFFAOYSA-N	435.487	4.462	30	1	IIEF	
CCc1nc2c(o1)C(=O)C(Nc1ccc(Br)cc1)=C(Br)C2=O	45300446	ZAQAWFYVXIFRRV-UHFFFAOYSA-N	426.064	4.097	30	1	IIEF	
CC1(C)C(=O)[C@H]2O[C@H]2[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321	299848195	IBNJHNQIFOUVMY-GJVOJSBZSA-N	438.520	4.105	30	1	IIEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2ccc(C#N)cc2[nH]1	586949500	XMZHFOIAINEERS-UHFFFAOYSA-N	433.449	4.119	30	1	IIEF	
Cc1c(F)ccc2c1[C@]1(NCC2)/C(=C\NCc2ccc(C(=O)O)cc2)C(=O)c2ccccc21	962090106	IWDVXNVJWBNNBL-IUVLWKGXSA-N	442.490	4.092	30	1	IIEF	
COc1cc([C@@H]2O[C@]3(c4cc(OC)c(OC)c(OC)c4)O[C@]3(C)[C@@H]2C)cc(OC)c1OC	2356393876	VPWGVHVPLFYMJZ-PJLCIGKWSA-N	446.496	4.088	30	1	IIEF	
N#Cc1ccc(N2CCN(CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)cc1	13586557	SUIRQMAMPLLXCL-AREMUKBSSA-N	430.596	4.434	30	1	IIEF	
CCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2ccccc2)C1=O	40461598	AAXGNXOJOSOUQQ-AREMUKBSSA-N	441.579	4.206	30	1	IIEF	
CN1C(=O)C(C)(C)[C@@](C)(c2cc(Nc3ccc(C#N)cc3C(F)(F)F)ccc2F)N=C1N	114110074	ZLVJZYYAWCAHNK-OAQYLSRUSA-N	447.436	4.488	30	1	IIEF	
COc1cccc(-c2nc3ccccc3c(=O)n2OC(=O)c2cccc(C(F)(F)F)c2)c1	299852674	WARQSMUOLINUIZ-UHFFFAOYSA-N	440.377	4.360	30	1	IIEF	
CC(C)COc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cn1	473194437	GASNAQJMUMVFAC-UHFFFAOYSA-N	442.472	4.115	30	1	IIEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1C[C@H]1O[C@]12c1ccc2c(O)nc(O)nc2n1	587562525	DPZPKCTWLMULOJ-VSVFNBKESA-N	447.535	4.172	30	1	IIEF	
CC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2oc1=O	587884457	LOAPCIRNHOXLJX-UHFFFAOYSA-N	428.271	4.013	30	1	IIEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c(C(F)(F)F)c1	587892201	BJSAWZWEPGTZKI-UHFFFAOYSA-N	426.225	4.176	30	1	IIEF	
COc1cc([C@@]2(C)NC3(CC3)Cc3ccc(Br)cc32)ccc1OC[C@@H]1CO1	961613904	IGVZDVAKRVSDBT-LAUBAEHRSA-N	430.342	4.177	30	1	IIEF	
C=CC(C)(C)N[C@H](Cc1ccccc1)C(=O)N[C@H](c1nc(C(=O)OC)cs1)[C@@H](C)CC	2356787196	BHCCHKMYTWNSMQ-HQRMLTQVSA-N	443.613	4.299	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	238741391	PMISPNORJONCHB-PNLLACBGSA-N	438.520	4.198	30	1	IIEF	
COc1cc([C@]2(C)NC3(CC3)Cc3ccc(Br)cc32)ccc1OC[C@H]1CO1	961613906	IGVZDVAKRVSDBT-UTKZUKDTSA-N	430.342	4.177	30	1	IIEF	
COc1ccc(COc2cc(OC[C@H]3CO3)cc3oc4c(OC)cccc4c(=O)c23)cc1	1772616994	KUCCLTIYNGLAAC-SFHVURJKSA-N	434.444	4.320	30	1	IIEF	
CCOC(=O)OC[C@H]1O[C@@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@@H]1OC(=O)OCC	8020086	OHVPPIHKHZMNOX-PCCBWWKXSA-N	430.497	4.374	30	1	IIEF	
N#CCCCN(CCCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc(O)cc2C1	13438588	OSAUGWDHZYWLTI-AREMUKBSSA-N	432.612	4.068	30	1	IIEF	
CC(C)C[C@H](N[C@@H](c1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N	14971268	YNFROJBIFZUSFU-FPOVZHCZSA-N	431.458	4.165	30	1	IIEF	
CCOP(=O)(OCC)O[C@@H]1Cc2c(cccc2N(C)CC#CC#CC(C)(C)C)NC1=O	29233600	KKACVYNFETULQR-OAQYLSRUSA-N	446.484	4.237	30	1	IIEF	
Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CCNCC4)cc23)ccc2[nH]ccc12	40404136	RTQPLZRMXYMSIQ-GORDUTHDSA-N	442.548	4.146	30	1	IIEF	
COc1ccccc1[C@H]1C(C(=O)C(F)(F)F)=C(O)C(=O)N1c1ccc(-c2ccon2)cc1	96176370	VTCVRJBROULXJF-SFHVURJKSA-N	444.365	4.382	30	1	IIEF	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2ccc(Br)cc2[nH]1	587086498	BDWXDEQKLFVGCX-UHFFFAOYSA-N	441.072	4.408	30	1	IIEF	
CCOC(=O)[C@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332241	CTPXCTXUXKPWCJ-WIOPSUGQSA-N	431.419	4.220	30	1	IIEF	
CCOC(=O)C[C@@]1(c2cccc(C#N)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587730641	HBZLFLYPLULNIU-ZSEKCTLFSA-N	431.305	4.191	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1O[C@H](C)C(=O)O	587880064	CGGJQTASSNZJDH-OAHLLOKOSA-N	434.319	4.173	30	1	IIEF	
Cc1c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1F	587892621	BAGKGPMGFVXHOV-UHFFFAOYSA-N	444.131	4.496	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1cc3cc(F)ccc3[nH]1)=CCC[C@@]1(C)O[C@H]21	1857751003	VUUJRJMEOPBGEU-CTLLREPQSA-N	425.456	4.220	30	1	IIEF	
CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)C(C)=C[C@H]3C=CC[C@H](C)C1=O	2356629977	WVTWBOYGCFLJLV-WKFLIGOLSA-N	447.575	4.339	30	1	IIEF	
C=C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C(=C5NCCc6nc[nH]c65)C(=O)[C@]4(C)[C@H]3CC[C@]12C	2356796369	NEGWTHUBGJVJFA-ROHPXFDWSA-N	433.596	4.469	30	1	IIEF	
N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(O)cc3F)C2=S)cc1C(F)(F)F	34806475	STEOIDKTSDJLHB-UHFFFAOYSA-N	435.402	4.483	30	1	IIEF	
N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cn3)c2)ccc1OCC1CC1	146457962	WPPGTNKIMPNPSA-UHFFFAOYSA-N	427.508	4.384	30	1	IIEF	
Cc1nc(Cl)c([N+](=O)[O-])c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880886	BSZCPAXTFTUOSD-UHFFFAOYSA-N	426.687	4.277	30	1	IIEF	
CC=C(C)C(=O)NC1=CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H]5O[C@@]54[C@@H](C)NC)[C@@H]3CC[C@H]2C1=O	2356594202	LVAFERHGCLNOLQ-UMTPCPBVSA-N	440.628	4.140	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	13783562	PMISPNORJONCHB-XKOJYLLCSA-N	438.520	4.198	30	1	IIEF	
CCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@@](O)(CC(=O)OC)C(=O)OC	15449177	RQTDIDYLOQZACG-CVDCTZTESA-N	430.582	4.334	30	1	IIEF	biogenic
Cc1oc(-c2ccccc2)nc1CC/C(=N\O)c1ccc(C[C@H]2SC(=O)NC2=O)cc1	29545568	KAVJVIDWPOYZEG-KHKYUJEISA-N	435.505	4.355	30	1	IIEF	
C[C@H](Nc1ncnc(N)c1C#N)c1[nH]c2ccc(F)cc2c(=O)c1-c1cc(F)cc(F)c1	114790419	WYIQWWZYDNGOEC-JTQLQIEISA-N	436.397	4.029	30	1	IIEF	
OCC#Cc1cn2c(-c3ccc(-c4cnc(C5CC5)[nH]4)cc3)cnc2c(NCC2CCC2)n1	222793920	YQPHGJXCHXNTMG-UHFFFAOYSA-N	438.535	4.220	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C2CN(C(=O)OC(C)(C)C)C2)N1	587760882	MOKJWCCRYJUEKP-YUNKPMOVSA-N	438.341	4.098	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(OCn2cc(Cl)c(C(=O)O)n2)c(F)c1	587916132	CVDGYOQSIWHYLR-UHFFFAOYSA-N	435.238	4.472	30	1	IIEF	
COc1ccc2c(c1)[C@]1(CC3=C(C)c4cc(O)c(O)cc4OC3=CC1=O)N(C(C)C)CC2	962088186	FJAVYRBVXRGYTN-SANMLTNESA-N	433.504	4.291	30	1	IIEF	
C[C@@]12CCC[C@H]3C[C@@]4(O1)[C@H]1CCC[C@@H](Cc5ccc(O)cc5CC#C[C@@H]4[C@@](N)(CCO)[C@H]32)C1	2356379289	NYEAHHLFXBAFLV-WUQKLQTRSA-N	449.635	4.344	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)CC(C)C)[C@@H]1[C@@H]2OC(=O)C(C)=CC	2356524881	FEOSJJVOVOZLPO-UCAZUVQHSA-N	432.557	4.378	30	1	IIEF	
CCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CC1	64540422	VCRMYMGEPNRPIC-UHFFFAOYSA-N	443.363	4.499	30	1	IIEF	
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cccc(F)c5)c4[C@]2(CCN3C)CC1=O	84687221	AETSQAWORGYMHV-BVFVYWQFSA-N	437.511	4.031	30	1	IIEF	
CC(C)=CC[C@]12C[C@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	100783201	KXYBBCKZQBTXQB-RJYGXOMWSA-N	432.557	4.330	30	1	IIEF	endogenous,in-man
N#Cc1cc(-c2ccnc(Nc3cnn(C4CCNCC4)c3)c2)ccc1OC1CCOCC1	146422358	VSJOESPDNYTXFI-UHFFFAOYSA-N	444.539	4.043	30	1	IIEF	
CC(C)(C)OC(=O)N1CC[C@@H]1[C@]1(CC#N)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587583886	VOLKZNHKWXTIES-IECBHUPTSA-N	436.464	4.016	30	1	IIEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[C@H]1NCCS1	587898423	IDMIQKSQFXHJFG-NRFANRHFSA-N	435.376	4.047	30	1	IIEF	
CN[C@H](C)C(=O)Nc1cc(-c2cccc3ncccc23)c(OC)c(C#Cc2ccccc2)n1	1772633040	QSBUXIGJZOGXND-GOSISDBHSA-N	436.515	4.252	30	1	IIEF	
O=C(CCCCN1C(=O)[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc21)NO	1772655109	GMBOVOFMFHOGMM-QHCPKHFHSA-N	441.531	4.158	30	1	IIEF	
CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(CO)=CC[C@@H]2[C@H]1C=CC=CC=CC(=O)O	2356652869	STEBRTSBVYQRLU-MASRCTEDSA-N	428.569	4.195	30	1	IIEF	
CCCCCCCCCCCCCCCCC(=O)COC1=C(O)C(=O)O[C@H]1[C@H](O)CO	44118134	SQHDTDNSJMHYOQ-IRLDBZIGSA-N	442.593	4.492	30	1	IIEF	
N#CCC1=NN=C(c2ccc(Br)cc2)[C@@H](CC(=O)c2ccc([N+](=O)[O-])cc2)O1	71319130	IRJYYJGIVNRZRA-QGZVFWFLSA-N	441.241	4.045	30	1	IIEF	
N#CC1(CNc2cccc(-c3cc(N[C@H]4CC[C@H](O)CC4)ncc3Cl)n2)CCOCC1	115455024	QIBIYLXCABNMFT-CALCHBBNSA-N	441.963	4.245	30	1	IIEF	
CCc1cc(CC)c(-c2nnc(OC)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1	150296667	ORYSBTTUECVVLJ-UHFFFAOYSA-N	443.551	4.497	30	1	IIEF	
CCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)CC(=O)c2ccc(O)c(CCC)c2O1	587467535	ASDNHKBOGLFBFV-DFBJGRDBSA-N	445.556	4.231	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(CNS(=O)(=O)c2ccccc2OC)cc1	587918141	CMDONGRUQSXURU-UHFFFAOYSA-N	441.936	4.236	30	1	IIEF	
N#Cc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1	653887854	YNAOFLAAANUBGF-DHZHZOJOSA-N	438.399	4.034	30	1	IIEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)COC(=O)C(C)(C)O)C[C@@H](O)C[C@@H]1O	29545542	SBRTXUULDHLGFL-LBZBXKOVSA-N	432.601	4.078	30	1	IIEF	
N#Cc1cnc(NC(=O)Nc2ccc(CCNCc3ccc(F)cc3F)c(Cl)c2)cn1	139736982	SMNXRNHFIYNCPZ-UHFFFAOYSA-N	442.857	4.256	30	1	IIEF	
CCON=C1CC(c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)C1	206427345	ALCOLPSSMDCYTE-UHFFFAOYSA-N	430.468	4.215	30	1	IIEF	
COC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(OC)c2o1	587886598	MWHHFPFVEUKAOS-UHFFFAOYSA-N	446.286	4.245	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccnc(N2CCN(C(=O)OC(C)(C)C)CC2)c1	587904997	GELNUCCVCRWTIG-UHFFFAOYSA-N	427.932	4.201	30	1	IIEF	
C[C@H]1C[C@](O)(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)n2)C[C@@H](C)O1	1772634198	WIYHPJAGCZJKOL-QHFDENQASA-N	449.555	4.297	30	1	IIEF	
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC[C@H](C)CCO[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	34518661	TURVWSGULCMKTB-VSFLSWPRSA-N	438.649	4.436	30	1	IIEF	
CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2O[C@@H](CC)C(=O)O)c1	73157999	VHSJWSZJCRTMJR-FQEVSTJZSA-N	434.941	4.474	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)N1	587761974	RPTGFXSYTPETBX-WVSMJXTDSA-N	438.341	4.098	30	1	IIEF	
CC(C)[C@H](C)C=C[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356678725	QQPQKASSGVHQFP-KCZUXGAHSA-N	442.640	4.453	30	1	IIEF	
COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5cc(C#N)ccc5[nH]4)[nH]c23)cc1	586953890	UOWHWFPXQPXNBL-UHFFFAOYSA-N	443.488	4.392	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(N3CCOCC3)cc2)N1	587776209	VRQOCVKIGYUWAG-IVZQSRNASA-N	444.348	4.116	30	1	IIEF	
CCOc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)cc1[N+](=O)[O-]	587893881	IQWGMUQRCVQJRU-UHFFFAOYSA-N	425.243	4.150	30	1	IIEF	
COc1cc(C(=O)/N=C(/N)Nc2cccc(-n3ccc4ccccc43)c2)cc(OC)c1OC	84652188	RXXFRHDYIHRLSF-UHFFFAOYSA-N	444.491	4.223	30	1	IIEF	
CC1=C2C(=O)[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]12O[C@@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C	169302696	CLEXYFLHGFJONT-UUCMPJOSSA-N	425.613	4.181	30	1	IIEF	
COC1CCC2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1[C@@]21N=C(N)N(C)O1	169700330	UUXWNRAWHSOACD-BOYUCYPVSA-N	436.943	4.355	30	1	IIEF	
C#CCN(Cc1nc2nc(Cl)c[nH]c-2n1)C(=O)OCC1c2ccccc2-c2ccccc21	587190772	NPNIDSOCPHTYMU-UHFFFAOYSA-N	443.894	4.342	30	1	IIEF	
O=C(O)CCCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587897897	ZJTBLOMRPFCWMX-UHFFFAOYSA-N	438.332	4.203	30	1	IIEF	
CC(C)Nc1nc2cc(C#N)ncc2nc1N1CCC(C(=O)c2cc(F)cc(F)c2)CC1	653665418	ZVHYPBSAOGDFOQ-UHFFFAOYSA-N	436.466	4.094	30	1	IIEF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C(=O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@@H]1[C@@H]2C	2356566005	STBAMMXQHOOUEO-SNPJDPRBSA-N	442.596	4.072	30	1	IIEF	
C/C(=N\NC(=S)NNC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccn1	13650680	UFAJOETWSOYHSY-ODCIPOBUSA-N	447.804	4.132	30	1	IIEF	
CCCCSc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N3CCCC3)cc1)[n+]2C	26836512	NNMVUUQGFHIPID-WGOQTCKBSA-N	435.621	4.277	30	1	IIEF	
CC(C)(C)N/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1	28710482	CSRJBCMDBFIVFN-UHFFFAOYSA-N	427.866	4.031	30	1	IIEF	
C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@@H](C)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	238780465	QPGWFFXHPZTAJK-SIGIIZHGSA-N	433.592	4.261	30	1	IIEF	
CC(C)CNC(=O)c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587894020	OZXGMISZFGTCIR-UHFFFAOYSA-N	435.326	4.229	30	1	IIEF	
COc1ccc(NC(=S)N/N=C/c2cc3c(cc2O)OCC(c2ccc(O)cc2)=C3)cc1	1772612280	YPQLBJBSFYLEAY-DHRITJCHSA-N	447.516	4.360	30	1	IIEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H](C2=CC(=O)[C@]3(O)C[C@H](O)CC[C@@]3(C)C2=O)[C@@]1(C)CCO	2356803457	XCQYIZBLSPJVSA-HJNNFLJTSA-N	448.644	4.224	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(OC)cc(OC)cc12	102819910	GRLASHQJZZABFZ-JAIQZWGSSA-N	427.428	4.034	30	1	IIEF	
CC(=O)CCC(=O)OCC[C@]12C[C@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]32C(=O)O	169329965	SCBRQYALIKAGRM-WUTQOKGHSA-N	444.568	4.214	30	1	IIEF	
NCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OC(F)(F)F	587892002	VGZSIZFRNIZDGL-UHFFFAOYSA-N	431.241	4.061	30	1	IIEF	
C=CCOc1ccc2c(c1)[C@]1(CC2)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C	963152401	UWDMICJSYVGWBK-WZONZLPQSA-N	442.537	4.144	30	1	IIEF	
N#CC[C@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963201390	YVTDGXCTCLANKW-FUHWJXTLSA-N	430.760	4.393	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@]2(O)CC[C@]3(C)C(=CC[C@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O	2356323255	ALCLUXFHTOCAMM-AMRZUZCXSA-N	433.548	4.082	30	1	IIEF	
COc1ccc(Cl)cc1Cn1c(C(=O)NCC2(CO)CCC2)cc2cc(C#N)ccc21	71316297	BGXMTPNPBVICTD-UHFFFAOYSA-N	437.927	4.116	30	1	IIEF	
C=CCn1c(=O)c([C@@H]2C3=C(CCCC3=O)Oc3cc(C)oc(=O)c32)cc2cc(C)ccc21	103184011	HBJMCSQMUBBWTL-JOCHJYFZSA-N	429.472	4.289	30	1	IIEF	
N#Cc1cc2nc(C3CCN(S(=O)(=O)c4ccc5ccccc5c4)CC3)[nH]c2cc1C#N	586954203	CJUHLZWKHFIVDO-UHFFFAOYSA-N	441.516	4.028	30	1	IIEF	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587086859	HWBKWLCKMGLQFC-UHFFFAOYSA-N	441.618	4.207	30	1	IIEF	
CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(CCCCCO)C/C(=C\CCCC(=O)O)C[C@H]12	27517803	YQZIVMZOWNRAHM-WGHLKPBWSA-N	446.628	4.464	30	1	IIEF	
CCCCCCN/C(=N\C1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1	66103697	PDCJRODZGKBBSW-UHFFFAOYSA-N	426.348	4.064	30	1	IIEF	
O=C1c2ncc3c(c(COCc4ccccc4F)cn3Cc3ccc(F)cc3)c2CCN1O	71319396	IZLNWXBYDXSCQD-UHFFFAOYSA-N	449.457	4.467	30	1	IIEF	
CC(C)=CC[C@@H]1O[C@]1(C)[C@@H]1C[C@@H](OC(=O)C=CC=CC=CC=CC(=O)O)CC[C@@]12CO2	2356570122	XEBKKDOGEUUHMT-PMDWNULLSA-N	428.525	4.291	30	1	IIEF	
COC1=C[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)[C@H](C)[C@@H](c2ccccc2)CC1=O	36381826	FRUIFADQDPPQBP-YNJKOYDBSA-N	446.591	4.306	30	3	IIEF	
CSc1ccc(N2C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@H]2c2ccccc2OCC#N)cc1	169696459	NPXVGTAVYGRYGC-FCHUYYIVSA-N	436.533	4.199	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(Cl)c2)c2ccccc2c1=O	473171784	VRBJNJPGLMFCCX-JMIUGGIZSA-N	429.831	4.030	30	1	IIEF	
CCOC(=O)c1nn(C(=O)COc2cc(Cl)c(Cl)cc2Cl)c(OCC)c1C#N	587876071	KVTWKOBYVXBRAK-UHFFFAOYSA-N	446.674	4.010	30	1	IIEF	
COc1ccc2nc(-c3ccc(F)cc3)cc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@H]4C=NO)c2c1	1772639694	FWDRGIBJBIBPJA-RLSDKQNMSA-N	435.499	4.253	30	1	IIEF	
COc1cccc(Cn2cc(CNc3ccc(C(=O)/C=C/c4cccnc4)cc3)nn2)c1	1857555883	LYLRYPNMUNYNOS-KPKJPENVSA-N	425.492	4.238	30	1	IIEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC[C@@H](C)O)[C@H]2C	2356809845	ATQYMCSJOQYZFJ-MFGWNLJVSA-N	428.569	4.226	30	1	IIEF	
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N=C(N)N)n3)c2)c1	82061646	JHAHOPPNEZARGZ-HXUWFJFHSA-N	446.580	4.151	30	1	IIEF	
CCCCCCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@H](O)[C@H](O)[C@H]1O	261135901	MAYZCMPFYBSQGF-ROHNOIKCSA-N	427.670	4.221	30	1	IIEF	
N#Cc1nc2nc(-c3ccccc3OCc3ccc(Br)cc3)[nH]c2nc1C#N	586997141	BVYUFMASAPQKSN-UHFFFAOYSA-N	431.253	4.105	30	1	IIEF	
C=C(Br)[C@@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963416263	OBTQFAIYIUMASG-PKOBYXMFSA-N	425.282	4.269	30	1	IIEF	
C=CCSc1nsc(NC(=S)Nc2ccc(I)cc2)n1	1857565599	PCCJTDUAJXRJCJ-UHFFFAOYSA-N	434.353	4.230	30	1	IIEF	
C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]3[C@H]1OC(=O)CC)C2(C)C	1857627110	ZJTPJBDFBRYRFU-HFPOYUAZSA-N	446.584	4.155	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)C(=O)CC[C@@H]2O[C@@]21C	2356713181	BIFKZMRQMUVZIN-NBGDCHMHSA-N	444.524	4.315	30	1	IIEF	
O=C(NO)[C@@H]1CSc2c(-c3ccccc3)c(Cc3cccc4ccccc34)cc(=O)n21	29046674	DIHZVRYMGUIJJW-NRFANRHFSA-N	428.513	4.412	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@@]2(O)CC[C@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	86038612	JFVYPWSFDLYZKB-KOOCGDAISA-N	435.564	4.162	30	1	IIEF	in-man
Cc1cc(C#Cc2nc3c(Br)cnc(Br)c3[nH]2)ccc1[N+](=O)[O-]	587262158	OWZCNHAQDDYOBO-UHFFFAOYSA-N	436.063	4.099	30	1	IIEF	
N#CC[C@]1(c2cccc3c2OCCO3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587334253	HTYUERATBBRZMH-WIOPSUGQSA-N	431.419	4.471	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(OC(F)F)c1	587892618	VXPFROKYQXDRGA-UHFFFAOYSA-N	428.218	4.003	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)cc1	587919411	OABGZCZMYLQRNV-UHFFFAOYSA-N	441.892	4.247	30	1	IIEF	
Cc1ccc(CC[C@@]2(c3cccc(C#N)c3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1	963486963	ALHJFSKDZPATCS-HOFKKMOUSA-N	426.516	4.356	30	1	IIEF	
O=C(NO)[C@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(Cc2ccccc2)cc1	29247559	LQNNJMYUCBDMHA-HSZRJFAPSA-N	437.561	4.196	30	1	IIEF	
O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(N2Cc3cnc(CS)nc3C2)ccn1	169710092	XQBKKMQWMOMEOX-UHFFFAOYSA-N	431.443	4.093	30	1	IIEF	
C#Cc1cccc(NC(=O)c2ccccc2C(=O)c2ccc3nc(NC(=O)OC)[nH]c3c2)c1	231426526	MUPACCSCNPRESR-UHFFFAOYSA-N	438.443	4.206	30	1	IIEF	
CCCCC/C=C\C[C@@]1(OC(C)=O)C=CC(=O)[C@@H]1C/C=C/[C@H](CCC(=O)OC)OC(C)=O	238731709	VWJUUGIJMNKUPQ-QXTFJOEVSA-N	448.556	4.401	30	1	IIEF	
O=C1OC2=C(c3ccccc3)C(=O)C3=C(C2=C1c1ccc(O)cc1)c1ccc(O)cc1CO3	238749636	VTQQMYVDYHKFHL-UHFFFAOYSA-N	436.419	4.344	30	1	IIEF	
C=CCc1cc(OC)c(O[C@@H](C)[C@@H](OC(C)=O)c2cc(OC)c3c(c2)OCO3)c(OC)c1	1857584231	UAIQSOUBJVWGJF-RCDICMHDSA-N	444.480	4.241	30	1	IIEF	
N#Cc1ccccc1CN1CCC(COc2ccc(I)cc2)CC1	13605808	YKWMTMFWNNHUDV-UHFFFAOYSA-N	432.305	4.454	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)c(/C=C/C(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	39034547	FAUBWJZFUIHBLR-TVIPFHBOSA-N	440.492	4.364	30	1	IIEF	
C=C1[C@@H](Cc2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)C(C)(C)CC[C@H]1O	43016092	OISBJOVEPZACQR-HZPDHXFCSA-N	438.476	4.178	30	1	IIEF	biogenic
COc1cc([C@@H]2Oc3c(c(OC)cc(O)c3C(=O)/C=C/c3ccccc3)C[C@H]2O)ccc1O	43063398	DOVZXLLTBZQJDB-CTCXMXBXSA-N	448.471	4.048	30	1	IIEF	
CN(C)c1cc[n+]([C@@H](/C=C/C(=O)O)C(=O)N2c3ccccc3Sc3ccccc32)cc1	95593638	XKNDISMHCYSUTG-SGWGQVFISA-O	432.525	4.052	30	1	IIEF	
C=C1CCC[C@@H]2Nc3ccc(OC)cc3[C@]12CCNS(=O)(=O)c1ccc(Cl)cc1	169346907	KUCMNUVXITZOJD-VXKWHMMOSA-N	432.973	4.489	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@@H](C)C[C@@H](OC(C)(C)C(=C)C)C=C(C)[C@H]2O	2356286850	AMHPTXTUWCEFQO-RBEAKBERSA-N	446.584	4.439	30	1	IIEF	
CCCCCCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	84587382	FITSVZFOIGFQQI-JPZYQRIQSA-N	446.484	4.043	30	1	IIEF	
COC(=O)c1c(C)nc(C)c2c1C(=O)C(Br)=C(Nc1ccc(Cl)cc1)C2=O	103123209	PHWKVIOPQVGOGS-UHFFFAOYSA-N	449.688	4.236	30	1	IIEF	
CC(C)(O)[C@H]1O[C@@]2(O)CC[C@@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	238763663	JFVYPWSFDLYZKB-XTHGXZEWSA-N	435.564	4.162	30	1	IIEF	
COc1ccc(Br)c2c1OC1=C(C(=O)CCC1)[C@H]2n1nnc2ccccc21	299823470	DSKAXQJXSXFMKK-IBGZPJMESA-N	426.270	4.191	30	1	IIEF	
COc1ccnc(-n2cccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C#N	587753501	JJGZRIVJZQUWLK-FKIZINRSSA-N	441.304	4.278	30	1	IIEF	
Cc1cc(Br)c(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587877761	UNYWYCRVBHSSNP-UHFFFAOYSA-N	426.141	4.357	30	1	IIEF	
Cc1nn(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c(N)c1C	587886742	XHVFUGDUPIKIGD-UHFFFAOYSA-N	427.335	4.089	30	1	IIEF	
CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)CCCCCC	2356590030	BXFPGPRDNQSKKM-SDZTWWDVSA-N	445.685	4.218	30	1	IIEF	
CN(Cc1cccc(C#N)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1	45190263	DFDDIGLLSFAKEV-UHFFFAOYSA-N	443.526	4.445	30	1	IIEF	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC[C@@H](O)[C@H]1O	95617976	NWGKJDSIEKMTRX-UCVNUTNTSA-N	428.610	4.049	30	1	IIEF	in-man
CC1(C)C=CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	299813116	VOKBOMKQXKLQSI-CPWIMRAMSA-N	438.520	4.198	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)ccc1Br	587878673	ORZJQOOFZMTOPL-UHFFFAOYSA-N	441.108	4.165	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(O)c(C(=O)O)cc2c1	587885808	FDHDSDRXQIQKGA-UHFFFAOYSA-N	428.271	4.261	30	1	IIEF	
COc1cccc(CC[C@]2(c3ccccc3C#N)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1	963473709	SNPFUYSUYWGJSH-RPLLCQBOSA-N	442.515	4.056	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)c1cc3cc(OC)ccc3[nH]1)=CCC[C@@]1(C)O[C@H]21	1857747655	CKACGFRPHWJYPP-QWUVBGQNSA-N	437.492	4.089	30	1	IIEF	
CC=CC(=O)[C@H](C)C1=CC(=O)C2=C(O[C@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@H](C)[C@]4(C)C2)C1=O	2356475236	UNXQMRVMBDHLTF-RYCUIYIHSA-N	440.580	4.492	30	1	IIEF	
N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3cccc4ccccc34)CC2)cc1	66122932	ZBOLHPLNRJSEIK-UHFFFAOYSA-N	449.558	4.304	30	1	IIEF	
CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])cc1)[C@@H](OC(=O)c1ccccc1)C2	100645142	OAYDMTVHPKDZQE-YUMYIRISSA-N	434.496	4.422	30	1	IIEF	
N#Cc1ccc(CC2=C3c4cc5c(cc4CCN3Cc3c2ccc2c3OCO2)OCO5)cc1	473244942	QFLNBWPRGBBCDL-UHFFFAOYSA-N	436.467	4.498	30	1	IIEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)C1=O	587038158	DBOCTXBYBMKBQG-JTQLQIEISA-N	434.237	4.137	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3cc(C#N)cc(Br)c3[nH]2)C(F)(F)C1	587132295	PODAVKPBJPBWNE-JTQLQIEISA-N	427.249	4.167	30	1	IIEF	
COc1ccc(-c2nc(NN=C3C(=O)Nc4ccccc43)c3ccccc3n2)cc1OC	1772649146	VUYRGDNYQDQPQJ-UHFFFAOYSA-N	425.448	4.082	30	1	IIEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC[C@@H](NC(=O)C=C)C3)c2O)c1	1857746135	YDDPDMOEQHWRRA-JOCHJYFZSA-N	432.564	4.488	30	1	IIEF	
CC1(C)C(=O)C[C@H]2O[C@H]3C[C@H]1[C@@]2(C)[C@@H]1CC[C@]2(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@]42[C@@]31C	2356824694	GXKXFHQJDFIVQC-WAVBXYKCSA-N	440.536	4.230	30	1	IIEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@@H](C)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	103221881	WFVCGIOQUSAHNZ-JVEMXEBKSA-N	425.481	4.464	30	1	IIEF	
CCN1C(=O)/C(=C2\Sc3ccccc3N2C)[S+]=C1/C=C1\Oc2ccccc2N1CC	377385978	CFBPIPJADXXVRO-QUUARBKMSA-N	436.582	4.233	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c([C@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587793209	QRRNRNZDIVEPAW-WSVYEEACSA-N	448.336	4.401	30	1	IIEF	
CCOc1cc(C#Cc2cc(Cl)ccc2OC)cc(/C=C2/SC(=O)NC2=O)c1O	587921433	YKWQLCRCUIGVIA-WOJGMQOQSA-N	429.881	4.177	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC=C(C)[C@H](O)[C@@H]3[C@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	2356382720	LIXVTMWBYCIOIH-NCRSOUFRSA-N	438.564	4.098	30	1	IIEF	
C=C(CCCc1ccccc1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](O)(CCNC(=N)NC)[C@H]2C1	2356775644	OYAMKNVRTYIEMY-YWBWYGPRSA-N	427.633	4.008	30	1	IIEF	
COC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	36161364	HZSXFUZBKDWLJU-WAGURGNTSA-N	432.524	4.157	30	1	IIEF	
O=C1CNCC2=C1[C@H](c1cccc(Oc3cc(Cl)cc(Cl)c3)c1)c1c[nH]nc1N2	118042670	RIUHYXHQUSQJED-LJQANCHMSA-N	427.291	4.493	30	1	IIEF	
C=CCc1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc(OC)c1O	963177531	JZVNYTNTESKYOZ-KSSFIOAISA-N	441.833	4.490	30	1	IIEF	
O=C(COc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1)Nc1ccc2c(c1)COC2=O	1857770909	SAESZHBCOSRELJ-KGVSQERTSA-N	431.419	4.410	30	1	IIEF	
COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)C[C@@H](C)CC4)cc1OC	28949339	RSZZTZGARUJOQK-LBPRGKRZSA-N	427.551	4.205	30	1	IIEF	
C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2ccc(Cl)c(Cl)c2)cc1OC	29126742	DVWSCQKPHWFLIT-JOCHJYFZSA-N	446.330	4.064	30	1	IIEF	
COCCNC(=O)/C=C/c1cc2c(Nc3ccc4[nH]ccc4c3C)c(C#N)cnc2s1	40917400	GDORNNADINCMRQ-ZZXKWVIFSA-N	431.521	4.477	30	1	IIEF	
CCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)cccc2-c2cccs2)c1	73196539	SYNNACBGTHJWSB-UHFFFAOYSA-N	440.542	4.462	30	1	IIEF	
C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C/C)[C@H]1C[C@H]2O[C@@]2(C)C[C@H]1OC(=O)/C(C)=C/C	238780709	RYCPLJPOJZTHII-YUZHCMSESA-N	432.557	4.434	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2[nH]nc(Br)c2c1	587890686	QRIJTVRFAUZONT-UHFFFAOYSA-N	437.124	4.343	30	1	IIEF	
CC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)c1ccc(OCc2ccccc2)cc1	1857556558	LNPTZFXLOOOUNT-BUHFOSPRSA-N	425.481	4.072	30	1	IIEF	
O=C(CCCCCCNC(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)NO	1857588184	YVLBUPXOCBVXFQ-UHFFFAOYSA-N	428.510	4.165	30	1	IIEF	
C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2ccc(CCCC)cc2)cc1OC	29126234	RHBDKBJPJXHEFQ-SANMLTNESA-N	433.548	4.100	30	1	IIEF	
CCCc1c(O)ccc2c1O[C@](C)(c1c(N)c(C#N)cn1-c1ccc([N+](=O)[O-])cc1)CC2=O	587471509	SENNJRFGEUQWLU-DEOSSOPVSA-N	446.463	4.378	30	1	IIEF	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)sc2c1C[C@@H](C)CC2	28565329	UEDYQOYXSITYBW-ZDUSSCGKSA-N	436.555	4.073	30	1	IIEF	
O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95874511	DOLYNPQUDYQKRG-KKUQBAQOSA-N	447.554	4.044	30	1	IIEF	
C=C1/C(=C/C=C2\CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)O2)C[C@@H](O)C[C@@H]1O	100358699	WMYIVSWWSRCZFA-NLHUOOJMSA-N	444.612	4.220	30	1	IIEF	in-vivo
COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21N=C(N)c2cc(C#N)ccc21	199087742	PHVXICRQVGFYIZ-JTPBLVHTSA-N	436.353	4.415	30	1	IIEF	
C[C@@](O)(COc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857612729	FGRFSAMLXHCFBO-QGZVFWFLSA-N	448.319	4.244	30	1	IIEF	
CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1	2356309205	LUZZNQPLVDPMLS-ISJGIBHGSA-N	444.579	4.244	30	1	IIEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1	19646227	CSMVIZPUYFHVDY-FQXYHXTDSA-N	447.553	4.338	30	1	IIEF	
C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@H]2[C@H]([C@@H](C)O)C(=O)[C@H](OC(=O)[C@H](C)CC)[C@@H]12	85940131	YTOWGNDHXAGFBR-NLQLWVLSSA-N	448.600	4.257	30	1	IIEF	in-man
CC(=O)N[C@H](CSCc1ccccc1)c1nc2cc(C#N)cc(Br)c2[nH]1	586972288	GQLRWFAGBNJDLY-QGZVFWFLSA-N	429.343	4.308	30	1	IIEF	
CCOC(=O)c1[nH]c2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888993	PRNDYZNLSXUSLN-UHFFFAOYSA-N	429.303	4.362	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1NC(=O)[C@@H](C#N)C(C)=O	587901244	WXPJOFXXNPJOKZ-KRWDZBQOSA-N	445.700	4.178	30	1	IIEF	
CCOC1=C(Nc2ccc(C(=O)O)cc2)[C@@]2(NCCc3cccc(-c4ccccc4)c32)C1=O	962658488	CZRRSZPDUUSCSW-HHHXNRCGSA-N	440.499	4.336	30	1	IIEF	
CC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)s1)c1ccccc12	1857774905	SSEOONNFWOBUGO-UHFFFAOYSA-N	443.569	4.156	30	1	IIEF	
CN1CCN(Cc2ccc(Cc3cc4cnc(C#N)nc4n3C3CCCCC3)cc2)CC1	28958179	OQXYQZMSUBLQAU-UHFFFAOYSA-N	428.584	4.146	30	1	IIEF	
CCN(Cc1cccc(C)c1)C(=O)c1cnc(NCCOC)nc1-c1ccc(C#N)cc1	82158598	ZBWHYBQYMOUHDB-UHFFFAOYSA-N	429.524	4.044	30	1	IIEF	
O=C(c1ccccc1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccccc3F)ccc1N[C@H]2CO	95668498	OHYIHDQBOUYLLW-MZBJOSPHSA-N	426.491	4.215	30	1	IIEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1	104111069	CSMVIZPUYFHVDY-KQAOQZQNSA-N	447.553	4.338	30	1	IIEF	
N#CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(-c2ccc(CN=[N+]=[N-])cc2)cc1	299821923	CLTXIOBPAVQPCG-QHCPKHFHSA-N	438.491	4.145	30	1	IIEF	
CC(C)(C)c1nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ncc(O)c2o1	587889604	OZTVLRHXVGCKOO-UHFFFAOYSA-N	432.307	4.243	30	1	IIEF	
COc1ccc(S(=O)(=O)n2ccc3cccc(C(=O)Nc4ccc(C#N)cc4)c32)cc1	1857639280	WVPWPCQTNSKPDG-UHFFFAOYSA-N	431.473	4.011	30	1	IIEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC[C@H](C)O)[C@@H]2C	2356809847	ATQYMCSJOQYZFJ-XRINKENESA-N	428.569	4.226	30	1	IIEF	
COc1cccc(OC)c1/C=C1\S/C(=N/c2nnc(-c3ccc(F)cc3)s2)NC1=O	96932930	VQCQVCRNQVYMSL-YBEGLDIGSA-N	442.497	4.253	30	1	IIEF	
O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@](Cc2cccc(F)c2)(C(F)(F)F)N1	962621620	ADUKRLLULSFVGK-SUMWQHHRSA-N	437.311	4.324	30	1	IIEF	
CC(C)[C@](C#N)(CCCN1CCN(CCOc2cccc(C#N)c2)CC1)c1ccccc1	22927273	SBYIZUIAZFGYBT-HHHXNRCGSA-N	430.596	4.452	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1C(=O)O	587918998	FBZQUDBKZDFUDA-HNNXBMFYSA-N	447.940	4.010	30	1	IIEF	
O=C(CCCCC(=O)NCCCN1c2ccccc2CCc2ccc(Cl)cc21)NO	1911584410	PKMZUAXESPQESL-UHFFFAOYSA-N	429.948	4.149	30	1	IIEF	
C[C@H]1[C@]2(CC[C@@](C)(CO)O2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O	2356413909	MJWCLSBMPLOHJT-DZVPVWETSA-N	444.612	4.152	30	1	IIEF	
S=C(NN=C(c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1	254015118	CIUKMZPIIFWZBP-UHFFFAOYSA-N	438.560	4.201	30	3	IIEF	
O=C(O)CN1C(=O)/C(=C\c2ccc(/C=C/C(=O)c3ccc(F)cc3)cc2)SC1=S	66260070	KTNRXUATVMMXJZ-KKJJYVQDSA-N	427.478	4.008	30	1	IIEF	
CC1=NOC(=O)[C@@H]1[C@@H](c1cccc(Br)c1)c1c(C)nn(-c2ccccc2)c1O	101100065	UOWWADZSEJHOTH-OALUTQOASA-N	440.297	4.330	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(/C=N/O[C@@H]2CCCCO2)[C@]13C(=O)O	101484505	HUWZSADBZHWVIU-LBXZAFGSSA-N	429.557	4.440	30	1	IIEF	
COc1ccc(OC)c(/C=C/C(=O)c2ccc(OCCn3c([N+](=O)[O-])cnc3C)cc2)c1	169312728	WPFBCZAAFKLKDL-UXBLZVDNSA-N	437.452	4.092	30	1	IIEF	
C#CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@H]1c1cccc([N+](=O)[O-])c1)CC(C)(C)CC3	206154750	HSZBACZLZDUQOX-FQEVSTJZSA-N	446.507	4.095	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]([C@H](F)C(=O)C(F)(F)F)(C(F)(F)F)N1	587702448	DUSXBJUUEJWRMD-DQMYXGJXSA-N	440.128	4.350	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]c(-c3ccccn3)nc2c1	587888136	GSKKMIVCNPKPIO-UHFFFAOYSA-N	436.302	4.037	30	1	IIEF	
C[C@@H]1C[C@H]([C@](C)(O)[C@@H]2CC[C@@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC(=O)[C@@H]32)OC(=O)[C@@H]1C	2356361161	VUJQNZQHCHIKAC-TYYXKCEWSA-N	440.580	4.038	30	1	IIEF	
CCC=CC=C(C)C[C@H](C)C=C(C)C=CC[C@H](C)C(=O)C(=O)C1=C(N)O[C@@H]2CC(=O)O[C@H]12	2356721254	ZEPCBSVEBNPRGO-KSYXXAMZSA-N	441.568	4.477	30	1	IIEF	
CCCc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCc1ccc(OC)c(OC)c1	13555122	IKAROKZPCVVDII-BUVRLJJBSA-N	438.484	4.117	30	1	IIEF	
CC1(C)C=CC(=O)[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)C(=O)C[C@H]12	13783603	VOKBOMKQXKLQSI-XKOJYLLCSA-N	438.520	4.198	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c1O[C@H](c1ccc(O)c(O)c1)CC2=O	14727548	AZJHCBAWHISFNV-NQIIRXRSSA-N	440.492	4.204	30	1	IIEF	biogenic
CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCc3cc(C)n(C)n3)cc(C#N)c21	35951972	YGWGXBNLZRKGNU-XMMPIXPASA-N	436.512	4.012	30	1	IIEF	
CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1	43075520	UMEYNLZNXJZVAP-JOCHJYFZSA-N	448.585	4.338	30	1	IIEF	
COc1ccc([C@H](N)C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892256	CYJUARTZENITAT-IBGZPJMESA-N	445.268	4.275	30	1	IIEF	
N#Cc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(O)cc3)cc2)cc1C(F)(F)F	1857766335	CQAGVNHQWIDOGR-UHFFFAOYSA-N	446.406	4.368	30	1	IIEF	
C[C@@H]1[C@]2(CC[C@@](C)(CO)O2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O	2356413924	MJWCLSBMPLOHJT-HWOVQADNSA-N	444.612	4.152	30	1	IIEF	
OC(c1cnc(N2CCN(c3ccc(F)c(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F	64539635	DLVAVGVFJYDHIS-UHFFFAOYSA-N	447.351	4.060	30	1	IIEF	
Cc1nc(C)c(C(=O)NC2CCN([C@@H](c3ccc(C#N)cc3)c3cccnc3)CC2)s1	72103302	OSWQEFZHUBSSIM-QFIPXVFZSA-N	431.565	4.010	30	1	IIEF	
CS(=O)(=O)Nc1cccc(-c2cc(-c3ccccc3Br)c(C#N)c(N)n2)c1	95592094	DKBPPTSUAUGVIU-UHFFFAOYSA-N	443.326	4.003	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@]2(O)CC[C@]3(C)[C@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	257453255	JFVYPWSFDLYZKB-DLYPGROJSA-N	435.564	4.162	30	1	IIEF	endogenous,in-man
C/N=C1/N[C@@H](c2cccc(NC(=O)c3cc4ccccc4[nH]3)c2)CN1C(=O)OC(C)(C)C	473119072	MDUMWMMHOGOSSU-HXUWFJFHSA-N	433.512	4.287	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc(C(=O)O)co2)c(F)c1	587894164	CNZQHUUDDYAQEO-UHFFFAOYSA-N	447.249	4.196	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc([N+](=O)[O-])c(I)cc1F	587917872	USVGCBVSKDIAPA-UHFFFAOYSA-N	431.588	4.400	30	1	IIEF	
COc1cc(N2C(=O)[C@H](Oc3ccccc3)[C@H]2c2ccc(C#N)cc2)cc(OC)c1OC	653687101	ONCIVRUQKPDGLB-ISKFKSNPSA-N	430.460	4.120	30	1	IIEF	
COc1ccccc1[C@@]1(c2cccc(C#N)c2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963226338	LMTNJXJJDMTDRE-SHQCIBLASA-N	435.483	4.006	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(C(=O)O)c(Cl)c1	1772610361	RXJSJTMLYFBDGA-UHFFFAOYSA-N	447.831	4.037	30	1	IIEF	
CCCCCC=CC[C@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@@H](CCC(=O)OC)OC(C)=O	2356484350	QXSYLWTUKSQQCP-OFVILXPXSA-N	446.540	4.321	30	1	IIEF	
CCCCCC=CC[C@]1(O)C(=CC=CCCCC(=O)OC)C(=O)[C@]2(Br)O[C@@H]12	2356798551	SQOBDJACBASUPM-ACRUOGEOSA-N	441.362	4.143	30	1	IIEF	
COc1cccc(-c2cc(C#N)ccc2C#C[C@H](O)c2cncn2Cc2ccc(C#N)cc2)c1	28389576	ZGBJQRVUJIKBSE-NDEPHWFRSA-N	444.494	4.435	30	1	IIEF	
CC1(C)c2ccc(C3CCN(C4COC4)CC3)cc2C(=O)c2c1[nH]c1cc(C#N)ccc21	82158106	BEDCQQQSSFVMSE-UHFFFAOYSA-N	425.532	4.488	30	1	IIEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1	82230819	HWIYTDMGUKFMEW-AEKQNKNRSA-N	443.565	4.436	30	1	IIEF	
CN(Cc1ccc(C#N)cc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1	473134129	FYYGGFIEMCEHEU-UHFFFAOYSA-N	440.499	4.368	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(CCC#N)nc2-c2ccncc2)N1	587767327	YDTHELOURIODMW-YEJXKQKISA-N	440.320	4.384	30	1	IIEF	
CC(C)[C@H](Oc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O	587879083	IKCHRRXHXRBKEL-NRFANRHFSA-N	434.319	4.192	30	1	IIEF	
CC(C)(C)OC(=O)NCCCN[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1	653901771	NUMVCCYFDARPNL-FQEVSTJZSA-N	436.508	4.123	30	1	IIEF	
C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@@]2(COC(=O)CCC)[C@H](OC(=O)C=C(C)C)C1	2356539005	ZFKORIOLBGMRAA-FBROZUCGSA-N	448.556	4.211	30	1	IIEF	
CCCCCC=CC[C@]1(O)C(=CC=CCCCC(=O)OC)C(=O)[C@@]2(Br)O[C@H]12	2356798554	SQOBDJACBASUPM-QHAWAJNXSA-N	441.362	4.143	30	1	IIEF	
COc1cc(C)cc2c1C(=O)C=C(c1c(C)c(OC)c3ccc(O)c(OC)c3c1O)C2=O	84705152	WIPIGOWWHMKYKO-UHFFFAOYSA-N	434.444	4.356	30	1	IIEF	biogenic
C=C(CCCc1ccccc1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=N)NC)[C@H]2C1	85549834	OYAMKNVRTYIEMY-AZQMGYJQSA-N	427.633	4.008	30	1	IIEF	biogenic,in-vitro
C/C(=N\OCc1ccc(-c2ccccc2)cc1)c1ccc(CC[C@@](N)(CO)CCO)cc1	95587972	SJMWKZABRZHUPN-CTZOFECYSA-N	432.564	4.299	30	1	IIEF	
Cc1c(Cc2ccccc2)nnc(N2CCC(C#N)(c3ccc(C(C)(C)O)cn3)CC2)c1C	139756262	MGIMZOSALMVRPI-UHFFFAOYSA-N	441.579	4.368	30	1	IIEF	
N#Cc1cnc(NC(=O)Nc2ccc(CCNCCc3ccc(F)cc3)c(Cl)c2)cn1	140057576	BCWJXLHZXDHFKH-UHFFFAOYSA-N	438.894	4.160	30	1	IIEF	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2C=C[C@]3(C)[C@H]([C@@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@H]12	253634479	OFVRXMCBGYLWFO-PDUREXKHSA-N	426.578	4.484	30	1	IIEF	
CC[C@@H]1C(=O)C=C[C@](C)(O)[C@]1(C)CCC[C@@H](C)CC[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](CC)CO	257432720	HDAGCVMZABLHLE-WDIBDNQPSA-N	440.665	4.262	30	1	IIEF	endogenous,in-man
CCOC(=O)c1cc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)n2ccc(OC)cc12	653817144	MPAHRDNHJNGRCY-BQYQJAHWSA-N	439.464	4.047	30	1	IIEF	
N#Cc1cc(F)c([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)cc1[N+](=O)[O-]	962963159	XQUYGVCAFZEMLA-IBGZPJMESA-N	435.377	4.365	30	1	IIEF	
CC(C)C[C@H](S)C(=O)C[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O	1772598313	DWXZLQSYZGFSRR-HYVJGQCMSA-N	441.593	4.405	30	1	IIEF	
C[C@@H]1[C@]2(CC[C@@](C)(O)CO2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O	2356478181	VIICIDHJJSSKLQ-CWEVSIJTSA-N	444.612	4.152	30	1	IIEF	
CC1=C[C@H](O)[C@@H]2[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2	2356549982	AEGIBONSXCYUQG-ONQJCYGISA-N	438.564	4.455	30	1	IIEF	
CO[C@H]1OC(=O)C[C@H]1[C@@H]1CC=C2[C@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C	2356795417	LZKUSLWZFKUZQS-WMHMXNJBSA-N	442.596	4.443	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)cc2occ(-c3cc4c(cc3O)OC(C)(C)C=C4)c(=O)c2c1O	14558346	TVBQFTZUDRGVLA-KRWDZBQOSA-N	436.460	4.241	30	1	IIEF	biogenic
Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccsc2)[C@H](c2ccccc2)C1	29129020	DOBQBATWARGAHQ-QHCPKHFHSA-N	443.576	4.434	30	1	IIEF	
N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3)cc1	95877601	KSRSPSRTZWYQIX-DCEDVJGZSA-N	427.479	4.354	30	1	IIEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C=C[C@H](CC)OC(=O)C(C)=CC)[C@H]2C)[C@H](O)[C@H]1O	2356743298	RBNZUDGNUIATAX-VCQVCEEDSA-N	448.600	4.113	30	1	IIEF	
C[C@H]1SC2=NC3=C(c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)N2C1=O	1626651	SBLIENYMLFEZBF-QGHHPUGFSA-N	425.307	4.431	30	1	IIEF	
CC(C)(C)[C@@H](NC(=O)Cc1ccc(Cl)cc1)N/C(=N/C#N)Nc1cccc2ncccc12	101632096	DDFOXXYEMGDDKE-QFIPXVFZSA-N	448.958	4.458	30	1	IIEF	
CN1O[C@@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCOc2ccccc2C1	169700366	NNHCQEPHZJRECK-SXOMAYOGSA-N	436.515	4.137	30	1	IIEF	
O=C1CS/C(=N\N=C2[C@H]3CCC[C@H]2[C@H](c2cccc(F)c2)N[C@H]3c2cccc(F)c2)N1	195339846	MXTYHNOCPHYWDK-QIJZPMMNSA-N	440.519	4.342	30	1	IIEF	
C=CCc1cccc2nc(CCc3nc4nc(-c5cnn(CC)c5)cc(C(F)F)n4n3)[nH]c12	587129052	BHBBBJANAFQGCW-UHFFFAOYSA-N	448.481	4.335	30	1	IIEF	
COC(=O)c1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587341869	ZDBKLVDCWPTRCW-WIOPSUGQSA-N	431.419	4.486	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(c2cccc(Br)c2)N1	587678138	JQFHMPNUPHUGEP-DYZYQPBXSA-N	427.111	4.327	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1csc(C(=O)O)c1Br	587895769	GRIDMWSNAHSKNZ-UHFFFAOYSA-N	447.137	4.226	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1nn(S(=O)(=O)c2ccc(C)cc2)c2ncccc12	587919334	KDZQLQJSZHBYMJ-UHFFFAOYSA-N	437.908	4.039	30	1	IIEF	
CSC(SC)=C1C(=O)c2ccccc2[C@]12N[C@H](C(=O)O)Cc1c2cnc2ccccc12	963219285	DOHMQNUIIBNPBN-YADARESESA-N	448.569	4.211	30	1	IIEF	
COc1ccc(C(=O)c2ccc3c(ccn3Cc3ccc(/C=C/C(=O)NO)cc3)c2)cc1	1857753349	GCPBYJXMWMXUHJ-AWNIVKPZSA-N	426.472	4.448	30	1	IIEF	
CO[C@@]1([C@@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)C(=O)C(c2ccccc2)=C1N(C)C	1860365	CFCIJWHBXHLKOF-WXVAWEFUSA-N	448.563	4.462	30	1	IIEF	
N#Cc1cc(Cl)c2nc(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)[nH]c2c1	586943851	HGIHKRRDXCDOEX-UHFFFAOYSA-N	442.953	4.337	30	1	IIEF	
N#Cc1cc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c2cc1C(F)(F)F	587260386	WOYQTTORPUQSIO-INIZCTEOSA-N	431.418	4.160	30	1	IIEF	
CCOC(=O)c1cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1	587886648	OHPOUNIJCKHIEO-UHFFFAOYSA-N	441.314	4.429	30	1	IIEF	
Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)/C(=C\c2ccc(Cl)cc2)C(=O)c2ccccc21	963491355	MQXOHVVLRYUWEB-SHXBZNFQSA-N	445.902	4.476	30	1	IIEF	
C[C@@H]1C[C@H](O)[C@H]([C@H](C)[C@@H]2CCC3=C(C[C@@H]4C3=CC(=O)[C@@H]3C[C@H](O)CC[C@]43C)[C@@H]2C)N(C)C1	2356680417	IBEOCWMHXLQQTF-WKXQTPILSA-N	441.656	4.363	30	1	IIEF	
C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)C[C@@H](C)CCC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356744265	PTFNSBGUGCYQFN-JREGBQIVSA-N	435.608	4.485	30	1	IIEF	
CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)OC)C(C)C	49694756	YTUSFCGSHYFGGR-QFIPXVFZSA-N	440.625	4.077	30	1	IIEF	
N#Cc1ccc(-c2nc(NCCc3cccc(F)c3)ncc2C(=O)N2CCCCC2)cc1	82158716	HQVZNGYUBDAFAR-UHFFFAOYSA-N	429.499	4.435	30	1	IIEF	
C[Si](C)(C)CC#Cc1ccc(CNC(=O)C(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1	195210664	DWTFPDQMJFXHGI-UHFFFAOYSA-N	433.540	4.265	30	1	IIEF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CCCC3)c(C#N)c2c1	587620492	DBEUQSJHSMJODB-UHFFFAOYSA-N	440.481	4.415	30	1	IIEF	
CCOC(=O)/C(=C/C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(C)C	28256249	XGABWCMEKGAZKT-ZPBCLNFZSA-N	428.529	4.318	30	1	IIEF	
O=C(Cc1ccccc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21	95878489	IQSDTSTUVVOZGF-RXWNPYQGSA-N	440.518	4.144	30	1	IIEF	
N/C(=N\c1cccc(O[C@H]2CN[C@H](COCc3cccc(F)c3)C2)c1)c1cccs1	222958032	POPRLCURNFTBSQ-PZJWPPBQSA-N	425.529	4.250	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587731996	JZTOFLWKUFJGBA-UYTHQXMGSA-N	431.305	4.069	30	1	IIEF	
Cc1nc(O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(Cl)cc2n1	587886900	UMXGGHCRKWAVAU-UHFFFAOYSA-N	434.710	4.314	30	1	IIEF	
CCOc1cc(/C=C2\SC(=S)NC2=O)c(C#Cc2cc(Cl)ccc2OC)cc1O	587920190	DTEBUVGBWNPBPY-ODLFYWEKSA-N	445.949	4.342	30	1	IIEF	
O=C1C=CC2(C=C1)CCN(C(=O)C(F)(F)F)Cc1cc(OCc3ccccc3)ccc12	1772574612	BWBRFVLKMCCWIV-UHFFFAOYSA-N	427.422	4.493	30	1	IIEF	
N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccs1	13492545	KYEBLWCRKMEWQN-RTWAWAEBSA-N	439.581	4.042	30	1	IIEF	
CN(CCCCCCC(=O)NO)C(=O)c1ccc(N(c2ccccc2)c2ncccn2)cc1	118355746	PQLDURXRVRIJLO-UHFFFAOYSA-N	447.539	4.474	30	1	IIEF	
O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(N2CCc3nc(CS)ncc3C2)n1	169710085	OIQXWTKHGKQWME-UHFFFAOYSA-N	445.470	4.135	30	1	IIEF	
CCC=CCC=CC[C@]1(O)C=C(Cl)C(=O)[C@@H]1[C@@H](C=CCCCC(=O)OC)OC(C)=O	2356391281	NIDLGDABFKVBNX-NWSQWKLXSA-N	438.948	4.173	30	1	IIEF	
C=CCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[nH]2)CO3)cc1	28000871	DKJWFOPJQMKRJT-NRFANRHFSA-N	449.511	4.480	30	1	IIEF	
CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc([S@@](C)=O)cc1	29546497	SWKPWBLFIBHSQU-JMQGSBJISA-N	430.624	4.346	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)ccc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)c1O	59728895	YGIMNZIIYOGVNP-IBGZPJMESA-N	438.476	4.271	30	1	IIEF	biogenic
CCCCCCCCCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@H]2O)nn1	169344621	HIBXIGSPPLTEGC-KMDXXIMOSA-N	438.657	4.363	30	1	IIEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCC[C@@H](c4ccccc4)C3)n2)cc1	169706358	KZPQKNWHHYWPDF-QFQXNSOFSA-N	438.575	4.328	30	1	IIEF	
N#Cc1nc(Cl)cc2nc(-c3ccccc3NCCNc3ccccc3C(=O)O)[nH]c12	587230820	JFBGJSZUASFBQP-UHFFFAOYSA-N	432.871	4.372	30	1	IIEF	
CCCCCCCCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)CC(=O)c2cc(C)cc(N)c2O1	587386784	KMWRSXLNZUQKOV-CPJSRVTESA-N	444.572	4.244	30	1	IIEF	
CC(C)[C@@H](Oc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O	587879084	IKCHRRXHXRBKEL-OAQYLSRUSA-N	434.319	4.192	30	1	IIEF	
COc1ccccc1CC[C@]1(c2ccccc2C#N)N[C@H](C(=O)O)Cc2cccc(F)c21	962894102	HNZNAISNBNPPPU-BKMJKUGQSA-N	430.479	4.181	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	299806750	PUMUUUQEIUDTCS-RSKLGCDLSA-N	438.564	4.338	30	1	IIEF	
N#Cc1ccc2c(Oc3ccccc3OCCn3ccc(O)nc3=O)cc(Cl)cc2c1	299831496	DVPVTZWWIPJAHF-UHFFFAOYSA-N	433.851	4.498	30	1	IIEF	
COc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl	473200896	JVOJWKXZHRJBCX-UHFFFAOYSA-N	433.848	4.347	30	1	IIEF	
Nc1c(F)cc(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892893	ZYDCXRIVAKYJQL-UHFFFAOYSA-N	430.104	4.188	30	1	IIEF	
O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@](Cc2cccc(F)c2)(C(F)(F)F)N1	962621615	ADUKRLLULSFVGK-GUYCJALGSA-N	437.311	4.324	30	1	IIEF	
Cc1cccc2c1[C@]1(C(=O)C(OC(C)C)=C1Cl)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963854249	MWWOTFQTPZVZSS-CMJOXMDJSA-N	449.931	4.285	30	1	IIEF	
O=C(N[C@@H](Cc1ccc(-c2cccs2)cc1)C(=O)O)[C@@H](CS)Cc1ccccc1	3821401	UECJWMLSNVCCQE-UXHICEINSA-N	425.575	4.316	30	1	IIEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2ccc(O)cc2)cc1	73223093	BCFIKACSAFSIOE-XNTDXEJSSA-N	436.489	4.312	30	1	IIEF	
CCC#CCOC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	82072349	TYJYMVZEAXSDEO-UHFFFAOYSA-N	448.319	4.066	30	1	IIEF	
CC1=CC(=O)C(C)=C(CCC(C)(C)COc2ccc(C[C@H]3SC(=O)NC3=O)cc2)C1=O	84403304	FZZHAEBWLMVRHU-HXUWFJFHSA-N	441.549	4.181	30	1	IIEF	
COc1cc(CCN[C@@H](C)c2ccc(F)cc2)ccc1NC(=O)Nc1cnc(C#N)cn1	146227379	QHAYBUJGFXDSLH-HNNXBMFYSA-N	434.475	4.033	30	1	IIEF	
CC(/C=C/C(=O)NO)=C\[C@@H](C)[C@]1(c2ccc(N(C)C)cc2)CC(=O)c2cc(C)cc(N)c2O1	587389114	IOIJJHABVYRBIW-AEFQAMTRSA-N	449.551	4.148	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(/C=C2/SC(=S)NC2=O)c(OC)c(OC)c1	587921266	UOCSEAKGZJNJNI-WOJGMQOQSA-N	445.949	4.254	30	1	IIEF	
COc1cc([C@]2(C)NC3(CC3)Cc3ccc(Br)cc32)ccc1OC[C@@H]1CO1	961613909	IGVZDVAKRVSDBT-UWJYYQICSA-N	430.342	4.177	30	1	IIEF	
CCCCNc1nc(Nc2ccc(C#N)cc2)nc(Oc2cc(=O)n(C)c3ccccc23)n1	103174499	FSLSQAJGVKMVDC-UHFFFAOYSA-N	441.495	4.343	30	1	IIEF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2c1ccc2c(O)nc(O)nc2n1	587560133	CEOCIBZVRUHQAZ-CBIBZNIESA-N	449.551	4.022	30	1	IIEF	
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cccnc5C)ccc4[C@H]3[C@H](O)C[C@@]21C	1772615166	YIYAJJJRXKGJPB-DDWAMLCISA-N	444.575	4.224	30	1	IIEF	
N#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1	82064553	ICTHQJVCUKKRCE-QHCPKHFHSA-N	429.545	4.025	30	1	IIEF	
CC1(C)C(=O)CC[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]321	255209661	FPCWRALSPVOXSP-SAUZOWKASA-N	440.536	4.088	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Nc2nnc(S)s2)c1	587899166	VDVRWHROROVRNZ-UHFFFAOYSA-N	449.388	4.588	30	1	IIEF	
COc1cccc2cc3c(nc12)[C@@](CCC1OCCCO1)(c1cccc(C#N)c1)NCC3	963062807	XQPSIFDRJGBDME-AREMUKBSSA-N	429.520	4.048	30	1	IIEF	
C[C@H](NC(=O)CC#N)c1ccc(CN2CCc3cc(OC[C@H]4CC4(F)F)ccc3C2)cc1	1772649178	ADQQJWXYAIBXPB-HTAPYJJXSA-N	439.506	4.370	30	1	IIEF	
CCC[C@@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCCc3ccncc3)cc(C#N)c21	71340574	OEJSLAWBFUGXOO-VWLOTQADSA-N	433.508	4.407	30	1	IIEF	
CC(C)C#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1	95873448	YJKAKPLVZKKVOE-KKUQBAQOSA-N	431.580	4.151	30	1	IIEF	
CCNC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/c1ccc(CN(C)C)cc1)c1ccccc1	169724186	FKBBYKXWULFABH-HFNVWCFFSA-N	440.547	4.355	30	1	IIEF	
CC1(C)O[C@]23CC[C@]4(C)[C@](O)(CC[C@@H]5Cc6c([nH]c7ccccc67)[C@]54C)C2=CC(=O)[C@H]1O3	238743591	BPTIXFRJAOKMRK-YSOQELGXSA-N	433.548	4.322	30	1	IIEF	
C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C(=O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@H]1[C@@H]2C	255268171	STBAMMXQHOOUEO-MCXADFBZSA-N	442.596	4.072	30	1	IIEF	
N#CC[C@@]1(c2cncc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587540004	GREVDZLYSLLUGM-RXVVDRJESA-N	437.249	4.320	30	1	IIEF	
CCC(C)(C)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C#N	587621281	RUADTQMEIKLSDX-UHFFFAOYSA-N	442.497	4.445	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(c2cccc(Br)c2)N1	587682782	VIDTVQGDOZXTRE-QGHHPUGFSA-N	427.111	4.327	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc2c1OCC2	587888202	JMGQJEBZZDJCBG-UHFFFAOYSA-N	439.136	4.401	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2nc(C(F)(F)F)cn2c1	587892095	YESGHQMLRZOTAW-UHFFFAOYSA-N	426.225	4.370	30	1	IIEF	
C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)ccc(C(=O)C[C@H](O)c2ccc(O)cc2)c1O	1857654951	GKHNYUTUXQWYDQ-JRTHAERDSA-N	426.509	4.316	30	1	IIEF	
CC(=O)O[C@@H]1[C@H](C(C)C)[C@H](OC(=O)C=Cc2ccccc2)CC(C)=CC[C@H](O)[C@@]2(C)O[C@H]12	2356688055	KDPPOEWKKZFUGO-LOWZPZTCSA-N	442.552	4.074	30	1	IIEF	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356734739	NIJDYRWVCFKWIL-IHKKISOYSA-N	445.556	4.297	30	1	IIEF	
CCCCCCCCC#Cc1ccc2c(c1OC)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C	14096195	DLMIREIQJNSNMF-URXFXBBRSA-N	428.617	4.291	30	1	IIEF	
CC[C@@H](C)[C@@H](C[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	29549684	ISTKWBSLHGAZTL-ZJMJOCHXSA-N	429.582	4.098	30	1	IIEF	
CCCCC#C[C@@H]1C=C[C@@H](Oc2cc(OC)c(OC)c(OC)c2)[C@@H](COC(=O)OCC)O1	169367340	AMVKWTQCXHLFRT-SFGWALBWSA-N	448.512	4.150	30	1	IIEF	
Fc1cc2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc2cc1C(F)(F)F	587112151	JFGAPMRMOBUYQE-UHFFFAOYSA-N	430.287	4.441	30	1	IIEF	
ON=CC1=C[C@@]2(O)CCC=CCCCCN3CC[C@@H]1[C@@]1(C[C@@H]4C=CCCCCN4[C@H]21)C3	2356785567	AJTCTFMYBDYBRL-IYMLOVEFSA-N	425.617	4.129	30	1	IIEF	
CCCC1=C(O[C@]2(CCC)C(=O)C(=O)C3=C(CCCC3)C2=O)C(=O)C2=C(CCCC2)C1=O	66065907	FRQWJNQRFLUIDW-SANMLTNESA-N	438.520	4.210	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2cccc(C(=O)O)c2)n1	587889960	HXTNZEBUBSRUIP-UHFFFAOYSA-N	439.298	4.464	30	1	IIEF	
CCOC(=O)CCCCC[C@]1(c2ccc(C#N)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962901740	SOHLQKPUFOAYCI-WIOPSUGQSA-N	438.499	4.053	30	1	IIEF	
C=CCN1C(=O)/C(=C\c2cc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)C(O)=NC1=S	45336049	RXZXFUMAZUBRES-UYRXBGFRSA-N	446.488	4.251	30	1	IIEF	
Cc1ccc(/C=C2\CN(C(=O)CCSCCO)C/C(=C\c3ccc(C)cc3)C2=O)cc1	71316799	OBTRWMUWDBTAJZ-DFEHQXHXSA-N	435.589	4.297	30	1	IIEF	
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1	73310678	ALMASABXCFFRHW-UHFFFAOYSA-N	436.943	4.106	30	1	IIEF	
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]12O[C@@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C	169302691	CLEXYFLHGFJONT-WHNFOCFUSA-N	425.613	4.181	30	1	IIEF	
CC[C@H](C)C[C@@H](C)/C=C(C)/C=C/C=C/C(O)=C1\C(=O)N[C@H]([C@H](O)c2ccc(O)cc2)C1=O	238752815	NKHVQSJVSMTQID-SZQBIAKESA-N	439.552	4.436	30	1	IIEF	
CC(=O)c1ccc(N2CCN(Cc3cc(C(=O)/C=C/c4ccc[nH]4)ccc3O)CC2)cc1	66077428	FVRIVUIROSKYRU-YRNVUSSQSA-N	429.520	4.141	30	1	IIEF	
CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OC[C@H](C)n3cccn3)cc(C#N)c21	71340783	LWGQEMGOMUTZIZ-IZHWHUGBSA-N	436.512	4.227	30	1	IIEF	
CN(C)c1[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1C=O	587885318	FCEWBCUVNLZBQJ-UHFFFAOYSA-N	428.319	4.064	30	1	IIEF	
Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCc1ccccc1	587887319	KCVQQIZZGUASES-UHFFFAOYSA-N	440.330	4.260	30	1	IIEF	
N#Cc1cn(CCCc2ccccc2)c2c(N3CCN(Cc4ccccc4)CC3)ncnc12	653884664	UXTNEHXIQRGRAG-UHFFFAOYSA-N	436.563	4.258	30	1	IIEF	
C[C@H]1CN(c2nc(SCCc3cccnc3)c(C#N)c3c2COC(C)(C)C3)C[C@H](C)O1	219411647	MERFCYNSVRDEON-IRXDYDNUSA-N	438.597	4.148	30	1	IIEF	
Cc1onc(-c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)c1C(=O)O	587882140	MNFFYLPUPUWCJW-UHFFFAOYSA-N	443.286	4.365	30	1	IIEF	
N#Cc1ccc([C@H]2CS(=O)(=O)Oc3c2c(C2CC2)nn3-c2ccccc2Cl)cc1	1857539548	UIKKEFDKHAVWOQ-MRXNPFEDSA-N	425.897	4.129	30	1	IIEF	
N#Cc1ccc(OCCCN2CCC([C@](O)(C3CCCC3)[C@H]3CCCCN3)CC2)cc1	223008347	LTAPSQXEAMMRAL-CLJLJLNGSA-N	425.617	4.103	30	1	IIEF	
N#Cc1cc(Br)c2[nH]c(C[C@@H](N)c3ccc(Br)cc3F)nc2c1	587142746	MXIOPDKRTPOILX-CYBMUJFWSA-N	438.098	4.341	30	1	IIEF	
CC[C@@H](c1nc2cc(C#N)cc(Cl)c2[nH]1)n1cc(I)c(C)n1	587184833	FCIIOEZVHVVKAV-ZDUSSCGKSA-N	425.661	4.197	30	1	IIEF	
CCOC(=O)[C@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332238	CTPXCTXUXKPWCJ-RCZVLFRGSA-N	431.419	4.220	30	1	IIEF	
O=CC1(COc2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)CCC1	587878950	DHJLEPULSZHOSN-UHFFFAOYSA-N	430.331	4.452	30	1	IIEF	
Cc1noc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c1C(=O)O	587883267	DFXJEKSYTXEOAD-UHFFFAOYSA-N	443.286	4.365	30	1	IIEF	
NC(=NO)c1ccc(C2=C(S(=O)(=O)c3ccc(F)cc3)CC3(CCCCC3)O2)cc1	1857646231	UDRNKTNIYVTUNQ-UHFFFAOYSA-N	430.501	4.186	30	1	IIEF	
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)S)c4O)[C@H]2C[C@H]1CC3	2356797319	NUFGXSJHUPZANV-HSOOXGLTSA-N	441.549	4.394	30	1	IIEF	
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)S)c4O)[C@@H]2C[C@H]1CC3	2356797322	NUFGXSJHUPZANV-RNUSHXMWSA-N	441.549	4.394	30	1	IIEF	
N#Cc1ccc2c(c1)c(C1=CCN([C@H]3Cc4cccc5cccc3c45)CC1)cn2C[C@H](O)CN	36222043	CTZWWIABADGLMN-LXFBAYGMSA-N	448.570	4.372	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587731994	JZTOFLWKUFJGBA-QTPGKHNVSA-N	431.305	4.069	30	1	IIEF	
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)sc1Br	587896030	JPYYZIVLHPGULN-UHFFFAOYSA-N	431.138	4.340	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(OC(F)(F)F)ccc1S(=O)(=O)NC1CC1	587914646	KOMGRWBZDWFKEP-UHFFFAOYSA-N	445.846	4.088	30	1	IIEF	
O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC/C1=C/c1ccccc1	653740643	KPNWEHZMMBQVLY-ABLQWNKLSA-N	429.560	4.238	30	1	IIEF	
Cc1cc2c(cc1F)[C@H](c1ccc(B3OC(C)(C)C(C)(C)O3)cc1OC(C)C)NCC2	962296186	FGIVUNSYBHBVBY-QHCPKHFHSA-N	425.353	4.456	30	1	IIEF	
C=CCc1cc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc(OC)c1O	963177534	JZVNYTNTESKYOZ-RDTXWAMCSA-N	441.833	4.490	30	1	IIEF	
CCCCCCCOC(=O)C[N+](C)(C)CC[N+](C)(C)CC(=O)OCCCCCCC	1772590467	LEWKRZVLFPCJGI-UHFFFAOYSA-N	430.674	4.166	30	1	IIEF	
COc1ccc(C#CC(=O)c2cc(Br)cc(Br)c2O)cc1OC	1857647720	LHQKXIRJBQADKV-UHFFFAOYSA-N	440.087	4.169	30	1	IIEF	
C=CC[C@H](C(C)=O)[C@@]1(C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962637323	ZEVNPULKLVWARA-WWEVIYMKSA-N	429.513	4.132	30	1	IIEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@H]1CCC(C)C)C3	2356589794	SKBHDYXJLWDAEW-GLDPYIMESA-N	430.497	4.026	30	1	IIEF	
COc1ccc(C#N)cc1-c1ccnc(Nc2ccc(N3CCN(C)CC3)c(OC)c2)c1	95597105	GOMSKBLQVUFHHS-UHFFFAOYSA-N	429.524	4.133	30	1	IIEF	in-vitro
C=CCN1C(=O)S[C@@H](Cc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)C1=O	587040048	ZBKMYUSUYREQHD-JTQLQIEISA-N	434.237	4.137	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(/C=C2\SC(=S)N(C)C2=O)cc(OC)c1O	587921300	VJWZNXIARSICRH-ZDLGFXPLSA-N	445.949	4.294	30	1	IIEF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(N(C)Cc2ccccc2)=CC(=O)C[C@H]1C	1772624131	SMEJESHRZBFQAZ-SHACYNPGSA-N	441.911	4.296	30	1	IIEF	
O=C(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21	95877425	GEXYLDVBPIBCGI-LPPUWEFUSA-N	426.491	4.215	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@H](C=O)c2ncc[nH]2)N1	587794083	STQSLSROOWBAJY-PJUBBZNESA-N	428.305	4.072	30	1	IIEF	
C[C@@H](O)CNC1=C(Cl)C(=O)c2ccccc2[C@]12NCCc1cc(-c3ccccc3)ccc12	962667724	MSTSQTRDPQPLAB-CRYYWNKWSA-N	444.962	4.360	30	1	IIEF	
O=C1C=C(c2ccccc2)[C@]2(C=C1c1ccccc1)N[C@H](C(=O)O)Cc1cc(F)ccc12	962903281	UGRZKIUBQLKWQQ-RPLLCQBOSA-N	425.459	4.370	30	1	IIEF	
C=C1[C@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(NC(=O)NC5CCCCC5)[C@H]4CC[C@]3(C2)[C@@H]1O	101687252	XCRWPEYIRHEUAU-RREXJYQDSA-N	430.633	4.281	30	1	IIEF	
O=[N+]([O-])c1cc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2cc1[N+](=O)[O-]	587090374	SXAUVLWIMWGXNU-UHFFFAOYSA-N	426.151	4.304	30	1	IIEF	
CN1C(=O)C[C@@H]2CN[C@](CB3OC(C)(C)C(C)(C)O3)(c3ccc(F)cc3)c3cccc1c32	963021512	GGJXOKHIBUMPHB-PUAOIOHZSA-N	436.336	4.215	30	1	IIEF	
O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@]2(C(=O)C=Cc3ccccc32)N1C(=O)c1ccccc1	963413373	GTBJXLUVAVKNRR-NEKDWFFYSA-N	448.478	4.159	30	1	IIEF	
C[C@@](O)(COc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857596736	GOMYQUAGFBXFFN-QGZVFWFLSA-N	448.319	4.244	30	1	IIEF	
CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(Br)cc2Br)C[C@@H]1C	103245137	CGVJQKNRIDKODW-VFZGTOFNSA-N	431.124	4.296	30	1	IIEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	169313324	YEKPULUZMRGLSI-APLOYJANSA-N	440.540	4.159	30	1	IIEF	
N#C[C@H](c1nc2ccccc2s1)[C@@H]1N[C@@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F	962708792	KVQDVNGNYKILDJ-XGWLTEMNSA-N	435.402	4.402	30	1	IIEF	
CC(C)[C@H](NC(=O)c1nc(C#N)c2cc(Oc3ccccc3)ccc2c1O)C(C)(C)C(=O)O	1772575198	LRGRONSNOVMBKT-QFIPXVFZSA-N	447.491	4.470	30	1	IIEF	
N#Cc1ccc(OCC2CCN(S(=O)(=O)c3ccc(Cl)cc3Cl)CC2)cc1F	1857747553	WBVMLXQDGXRNOV-UHFFFAOYSA-N	443.327	4.484	30	1	IIEF	
CC1(C)O[C@@]23CC[C@H]1[C@](N)(CCCO)[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1	2356531169	RDAYGVRACNSMFC-KPANOUOFSA-N	437.624	4.344	30	1	IIEF	
COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)[C@H](O)C2)cc1OC(C)C	38840855	CUYBGEBFJMZGJL-NPPSCJOGSA-N	443.496	4.014	30	1	IIEF	
CCCCC/C(=N\NC(=N)N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc12	64560100	GGICNQYNJYQTSZ-YYADALCUSA-N	439.585	4.263	30	1	IIEF	
CCOc1ccc([C@]2(C=O)NC3(CC3)Cc3ccc(Br)cc32)cc1OCC	961614382	KYCVJBIQRLSJEG-QFIPXVFZSA-N	430.342	4.367	30	1	IIEF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](CC#N)(C(F)(F)F)N2C(=O)OC(C)(C)C	962704840	HSSNXCCLBNBAGU-UXHICEINSA-N	442.409	4.148	30	1	IIEF	
C=CCCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCCC)c3F)C2)cc1	1772586708	GWMZKCDRGITDRM-WIYYLYMNSA-N	440.563	4.496	30	1	IIEF	
CC(C)(C)NC(=O)[C@H](c1ccc(C#N)cc1)n1c(=O)c(-c2ccccc2)nc2ccccc21	95568734	NUWRMWJHSGLYQL-DEOSSOPVSA-N	436.515	4.439	30	3	IIEF	
CC(C)=CC[C@]12C[C@@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	100783204	KXYBBCKZQBTXQB-XOWTYJCDSA-N	432.557	4.330	30	1	IIEF	endogenous,in-man
C#CCNC(=O)Nc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587753577	HPYWVKXLMIGFEH-ASSNKEHSSA-N	430.321	4.141	30	1	IIEF	
O=C(/C=C/c1ccco1)[C@@H]1[C@@H](c2ccco2)[C@@H]2CSCN2[C@@]12C(=O)Nc1ccccc12	1911570585	NWCBTURRIGQDTL-IRWLIOBYSA-N	432.501	4.091	30	1	IIEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12	82065017	WQBJEVALWFYEOR-REWPJTCUSA-N	432.524	4.060	30	1	IIEF	
N#C[C@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc[n+](Cc2ccccc2Cl)c1	169730374	CMHPHYPBBFLEGW-WIYYLYMNSA-N	442.882	4.424	30	1	IIEF	
CC#CC#C/C=C1\C=C[C@@]2(CC[C@@H](OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)CO2)O1	238771789	KBYDPKQBDCSBAD-KMCIXSMYSA-N	446.421	4.006	30	1	IIEF	
COC(=O)C1=C(C(=O)OC)[C@@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1	299867909	QSXBQAPHZRNQOS-NRFANRHFSA-N	445.515	4.284	30	1	IIEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cccc(C(C)(C)C)c3[nH]2)cc1	586960198	WMMOBCSAVFYLTO-UHFFFAOYSA-N	446.569	4.108	30	1	IIEF	
CC(=O)OCCCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885749	CUPCTIIEKVYFSW-UHFFFAOYSA-N	434.319	4.036	30	1	IIEF	
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC(F)(F)F)c1O	587891757	NONAQBPWKPVNPQ-UHFFFAOYSA-N	446.208	4.121	30	1	IIEF	
COc1ccc(OCC#N)c([C@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1	962952552	IRTAFWYFJMXVBB-OAQYLSRUSA-N	432.442	4.357	30	1	IIEF	
N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)c2ccc(OCC(F)(F)F)cc2)n1	1772657374	NNBABMQLRJANPM-UHFFFAOYSA-N	446.360	4.495	30	1	IIEF	
C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@@]2(COC(=O)C(C)C)[C@@H](OC(=O)C=C(C)C)C1	2356480614	JZFAOBCTHQALDL-IZZGNVEXSA-N	448.556	4.067	30	1	IIEF	
CC(C)=CC[C@@]12O[C@]1(CC=C(C)CCC=C(C)C(=O)O)C(=O)c1cc(O)cc(O)c1C2=O	2356716054	AKNFWTRLIQUPJV-RPBOFIJWSA-N	440.492	4.488	30	1	IIEF	
COc1ccc(C(=O)C(=C2NCCN2)c2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)cc1	45369476	MIIJSYBXRDAEJE-UHFFFAOYSA-N	447.709	4.143	30	1	IIEF	
C[C@H](N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1CC1	222974534	BVVPGJQXEXFCMX-FSPMTTQMSA-N	426.952	4.000	30	1	IIEF	
N#Cc1cn(CC2CCOCC2)c2ccc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)cc12	299863007	OIUUHNYUJDUUHX-DEOSSOPVSA-N	444.535	4.422	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)sc1C(=O)O	587897399	BGVDLECPMMQWBD-UHFFFAOYSA-N	447.137	4.226	30	1	IIEF	
CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OCCN)OC	653884584	CKKJANZFSSUPLZ-IBGZPJMESA-N	439.530	4.338	30	1	IIEF	
CC(C)(C)OC(=O)N1CC(=O)C[C@]2(C1)c1ccccc1CCN2[C@@H](C#N)c1ccccc1	963188426	ARFSFQDZWZGVJA-OZXSUGGESA-N	431.536	4.215	30	1	IIEF	
COC1=C(OC)C(=O)C(Cc2c(-c3ccccc3)nc3sc(Cl)cn23)=C(C)C1=O	73334458	AMMQHJLNQBHIJM-UHFFFAOYSA-N	428.897	4.231	30	1	IIEF	
C[C@@H](c1nc(-c2ccccn2)no1)n1c(=O)n(-c2ccc(C#N)c(Cl)c2)c2ccccc21	84603948	NTQILGXYQYLUHW-AWEZNQCLSA-N	442.866	4.372	30	1	IIEF	
CN(C)c1cc[n+]([C@H](/C=C/C(=O)O)C(=O)N2c3ccccc3Sc3ccccc32)cc1	95593639	XKNDISMHCYSUTG-YVNCXZRQSA-O	432.525	4.052	30	1	IIEF	
Cc1cc(NS(=O)(=O)c2ccc(/N=C/c3c(Cl)c4ccccc4oc3=O)cc2)no1	96921654	WAJSULVDPAGFNM-SSDVNMTOSA-N	443.868	4.294	30	1	IIEF	
C=CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2)[C@H](C#N)[C@H]1c1ccco1	169690434	OPIZPEPZFVCAHS-UTKZUKDTSA-N	435.505	4.290	30	1	IIEF	
COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2cccc3ccccc23)cc1	169712360	ZRKZEAJOHDNFQG-HSZRJFAPSA-N	429.472	4.154	30	1	IIEF	
Nc1c(Br)cc(Cl)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890286	YZKHFJYOGJOSQG-UHFFFAOYSA-N	447.547	4.097	30	1	IIEF	
Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1Br	587892603	VLBQCWFUEGZBJK-UHFFFAOYSA-N	448.094	4.327	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@@H](CC(=O)O)NC(=O)C(F)(F)F)s1	587912689	NAJGEEMQMDNJGS-CYBMUJFWSA-N	431.819	4.004	30	1	IIEF	
CCCCCCCCn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21	1857756985	CLEOKZVDHQVVQH-UHFFFAOYSA-N	447.587	4.421	30	1	IIEF	
CCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O	49762995	XCPJMZTUZTZFCL-UHFFFAOYSA-N	438.616	4.359	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(I)cc1	587894825	CEGFRBIGEXHPHT-UHFFFAOYSA-N	444.099	4.308	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(CO[C@H](C(=O)OCC)c1ccccc1)=C/CC[C@@]1(C)O[C@@H]21	653866720	MWSKNOPYFUXNCP-HCECBTGVSA-N	426.509	4.063	30	1	IIEF	
CC/C(=N\NC(=N)N)c1cc(Br)cc(OC)c1OCc1ccc(Cl)cc1	28888887	HITZYJJQRMZUFE-HZHRSRAPSA-N	439.741	4.287	30	1	IIEF	
C=C1CN(Br)CCCN(Cc2ccccc2)CCCN(Br)C1	29132427	BHBFSXMWYBHLGW-UHFFFAOYSA-N	431.216	4.062	30	1	IIEF	
CN(C)CC(C)(C)Cn1c(SCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21	36426064	JISPBCDLHOSGLR-ACCUITESSA-N	438.597	4.435	30	1	IIEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1	82167541	JSSBTHDDNWSSGB-FVCMORRLSA-N	449.594	4.498	30	1	IIEF	
Cc1ccc([C@@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1F	962630300	JSNIDUMBLYSLSE-CXAGYDPISA-N	437.311	4.438	30	1	IIEF	
O=C(O)[C@H]1Cc2c(C(F)(F)F)cc(F)cc2[C@@](c2ccc(Cl)nc2)(C(F)(F)F)N1	962691741	CUCBMCDGHJQVFO-DOMZBBRYSA-N	442.718	4.298	30	1	IIEF	
COc1ccc(/C=C/C(=O)c2ccc(O)c(/N=N/c3ccc(S(N)(=O)=O)cc3)c2)cc1	1772624608	IXFKUSLACZWYCA-ZIKFJQPQSA-N	437.477	4.360	30	1	IIEF	
O=C(Cc1ccccc1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3cccc(F)c3)ccc1N[C@H]2CO	95668268	IQSDTSTUVVOZGF-WSHBGFIESA-N	440.518	4.144	30	1	IIEF	
N#Cc1ccc([C@@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1	143687118	DKDUTPXIMJTNMB-XMMPIXPASA-N	448.482	4.256	30	1	IIEF	
CC[C@H](CO)[C@H](O)C[C@H](O)[C@H](C)CC[C@H](C)CCC[C@]1(C)[C@@H](CC)C(=O)C=C[C@]1(C)O	257432721	HDAGCVMZABLHLE-ZIGPYQJZSA-N	440.665	4.262	30	1	IIEF	endogenous,in-man
Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	587122047	PHBAFESRJYAXFL-UHFFFAOYSA-N	427.371	4.094	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(OC(F)(F)F)cccc1C(=O)O	587891417	CWILOSNXMUFTIX-UHFFFAOYSA-N	446.208	4.301	30	1	IIEF	
COc1cc(C=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC(F)F	587891533	AJHWWLOKIKOXOZ-UHFFFAOYSA-N	442.245	4.126	30	1	IIEF	
CCCCCCC[C@H](O)CCCCCC[C@H](C(=O)O)[C@H](O)CC[C@@]1(O)CCC[C@H]1O	85492963	OLHZCGAUDBNYSQ-UQUMJBAASA-N	430.626	4.166	30	1	IIEF	biogenic,in-vitro
CCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)(O)OCC[N+](C)(C)C	100311499	URUYDXJUCOUNCY-HXUWFJFHSA-O	426.555	4.125	30	1	IIEF	in-vitro
O=C[C@@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587537989	CFGUHWFZTNYTBV-RXVVDRJESA-N	425.234	4.211	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c(Br)s1	587897243	YBWYVDUCJNZFFX-UHFFFAOYSA-N	447.137	4.226	30	1	IIEF	
COC(=O)/C=C/c1cnc(C#Cc2cc(Cl)ccc2OC)c(NC(=O)C(C)(C)C)c1	587910896	XXCFBJDSYATZBW-IZZDOVSWSA-N	426.900	4.314	30	1	IIEF	
O=C1c2ccccc2C(=O)N1C/C=N/N=c1\scc(-c2ccccc2)n1-c1ccccc1	653704153	BUVPFVMNPXPPBN-ICIUVLAYSA-N	438.512	4.389	30	1	IIEF	
CCCOc1ccccc1N1C(=O)[C@H]2[C@H](C1=O)C1c3ccccc3C2(C=O)c2ccccc21	3190572	GZOMTJARUPYCTD-MSVKLTOBSA-N	437.495	4.225	30	1	IIEF	biogenic
C=CCOC(=O)NC1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587331075	DGYQHVLLKSJTNV-LBVATQBMSA-N	425.456	4.484	30	1	IIEF	
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccnnc1	1857567091	UZCVHUJANACKJX-XZOQPEGZSA-N	443.482	4.063	30	1	IIEF	
C[C@](O)(COc1cccc(OC(F)(F)F)c1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857600097	JOVLIAHSCGYDJR-KRWDZBQOSA-N	448.319	4.244	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(=S)Nc1ccc(CC)cc1)=CCC[C@@]1(C)O[C@@H]21	1911584954	BAQCFXXHSYBPQT-APOBDRPHSA-N	439.581	4.277	30	1	IIEF	
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	3978120	PMISPNORJONCHB-OASIGRBWSA-N	438.520	4.198	30	3	IIEF	in-vitro
OCC/N=C(\O)c1cccc(-c2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)c1	82082774	DUVCZNDCAMVWDP-UHFFFAOYSA-N	442.397	4.259	30	3	IIEF	
COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(C3CCN(C)CC3)c2O)c(OC)c1	28871211	UMWWUIWRZBGCBP-VQHVLOKHSA-N	441.524	4.132	30	1	IIEF	
COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc1C#N	68205986	YFSROEJZFCNGBG-MHZLTWQESA-N	449.489	4.482	30	1	IIEF	
COc1cc(Cl)cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1	473200933	LETQHDAZCCYZGL-UHFFFAOYSA-N	433.848	4.347	30	1	IIEF	
COC(=O)c1cc2ncccc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587886846	RBSTULAKXBEWJZ-UHFFFAOYSA-N	427.287	4.039	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC2CCOCC2)c(F)c1	587894701	WGWLPNQCVMXXFS-UHFFFAOYSA-N	436.310	4.401	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)cc1	587905805	IOZVLMDBFPEFLK-IBGZPJMESA-N	429.900	4.269	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cn(C)nc1C(=O)Oc1ccc(Cl)cc1C=O	587908903	DVODHVAAMIIIPB-UHFFFAOYSA-N	429.259	4.167	30	1	IIEF	
CCCC[C@H](CNCCC)COC(=O)[C@@]12O[C@]1(CC=C(C)C)C(=O)c1ccccc1C2=O	2356350120	VGHMHIXWHHCMDA-WGURPXDASA-N	441.568	4.279	30	1	IIEF	
CC(C)=CC[C@@H](OC(=O)C(Cl)(Cl)Cl)C1=CC(=O)c2c(O)ccc(O)c2C1=O	13740802	WMHGODXWEHOVFH-CYBMUJFWSA-N	433.671	4.042	30	1	IIEF	
Cc1ccc2nc(/N=C3\C(=O)N(CN4CCOCC4)c4cccc(Cl)c43)sc2c1	45387135	UTCNMBDMKWBRRP-CLCOLTQESA-N	426.929	4.015	30	1	IIEF	
CC(C)Oc1ccc([C@]2(CC#N)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1	962624474	CMRFKCRWCGKYQX-FPOVZHCZSA-N	434.414	4.129	30	1	IIEF	
CN(C)c1ccc(NCCO/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)cc1	1772609890	HIWIBLAWAVCKDK-UOLJZGQOSA-N	439.519	4.374	30	1	IIEF	
N#Cc1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1	1772623551	GHUNIJRTDRMWAZ-UHFFFAOYSA-N	438.513	4.091	30	1	IIEF	
C=C(C)[C@@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(O)c1)O2	2356582043	VALTWXVTFHGVHS-HTAPYJJXSA-N	440.492	4.422	30	1	IIEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)CC[C@H](C)C[C@H](C)CC=C[C@H]3[C@H]1O	2356744266	PTFNSBGUGCYQFN-LOWPMWMVSA-N	435.608	4.485	30	1	IIEF	
Cc1cccc(-c2nc(N3C[C@@H](C)C[C@@H](C)C3)ncc2C(=O)N(CCC#N)CCC#N)c1	82145545	BYVNZEJYPQEKMM-BGYRXZFFSA-N	430.556	4.204	30	1	IIEF	
CN1CCN(CCOc2ccc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)cc2)CC1	118641122	ZYBGQXVZZISJNT-UHFFFAOYSA-N	431.967	4.428	30	1	IIEF	
C[C@](O)(CSc1ccc(C(F)(F)F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857603628	YZKYGHRIMLGSNU-INIZCTEOSA-N	449.376	4.473	30	1	IIEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	2806094	CSMVIZPUYFHVDY-FUVHETFMSA-N	447.553	4.338	30	1	IIEF	
COCc1ccccc1C#CC#Cc1cc(C(=O)O)sc1C(=O)C#CC#CC(C)(C)C	40972935	GWYJAPZNRADARF-UHFFFAOYSA-N	428.509	4.232	30	1	IIEF	
C=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@@]21C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	238779704	SHBMAOBNYQEHHP-SQFRFZBRSA-N	436.633	4.354	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(COC2CCOCC2)cc1	587883809	YUPGWNXVZHPHMD-UHFFFAOYSA-N	432.347	4.399	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCCCC2)cc1	587883920	DPCOOQHCCMBRQJ-UHFFFAOYSA-N	429.347	4.330	30	1	IIEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCN(C(=O)C4CC4)CC3)c2O)c1	1857744558	DCTHSYSXOFRDNH-UHFFFAOYSA-N	432.564	4.276	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)CC(C)C)[C@@H]1[C@H]2OC(=O)C(C)=CC	2356524878	FEOSJJVOVOZLPO-DKDSEFGBSA-N	432.557	4.378	30	1	IIEF	
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](Nc2ccccc2)c2ccccc2)CC1	13833329	HBGPXVSHANSTKF-CLJLJLNGSA-N	439.563	4.342	30	1	IIEF	
C#Cc1ccc([C@@H]2C=C(C(=O)N3CCCCCCC3)O[C@H](OCC)[C@H]2CCCO)cc1	95798325	CUKJYYZCJCRXBA-FXSPECFOSA-N	425.569	4.210	30	1	IIEF	
C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	100829600	YTOWGNDHXAGFBR-PBRNXKKWSA-N	448.600	4.257	30	1	IIEF	endogenous,in-man
CCOc1ccccc1[C@@](N)(c1nc2cc(C#N)cc(Br)c2[nH]1)C(F)(F)F	587093571	URHNFOLCAKTKDG-QGZVFWFLSA-N	439.235	4.360	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1N[C@@H]1CCCC[C@@H]1O	587879664	YUWGJEHLXLPAPE-YADHBBJMSA-N	431.363	4.419	30	1	IIEF	
COC(=O)c1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc(F)c2[nH]1	587896101	NOUOENCKHKKHQN-UHFFFAOYSA-N	433.266	4.111	30	1	IIEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCN(C(=O)OCC)CC3)c2O)c1	1857633042	SOPWCRIRJDSBQE-UHFFFAOYSA-N	436.552	4.496	30	1	IIEF	
CCCCCCCCCCCCCC[C@H](C(=O)OC)[C@](O)(CC(=O)OC)C(=O)OC	8681573	RQTDIDYLOQZACG-AUSIDOKSSA-N	430.582	4.334	30	1	IIEF	biogenic
COc1ccccc1/C=N/c1nnc(CNc2nnc3c4ccccc4nc-3s2)s1	40379606	LXALSUQMVPZIBL-UFFVCSGVSA-N	433.522	4.414	30	1	IIEF	
COC(=O)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	100057123	HZSXFUZBKDWLJU-MPJJRAAHSA-N	432.524	4.157	30	1	IIEF	
CC(C)C1=CC(=O)[C@@]2(C)C3=CC(=O)O[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]2[C@@]12C=CC(=O)OC2	238748291	BKBQQOHZTBOOPG-LVXNQROUSA-N	436.504	4.491	30	1	IIEF	
N#Cc1ccc(NC(=O)Cn2cc(CSc3ccc(F)cc3)nn2)cc1C(F)(F)F	1772635621	JVRHSVINRSAREZ-UHFFFAOYSA-N	435.406	4.239	30	1	IIEF	
CC=CC(=O)[C@H](C)C1=CC(=O)C2=C(O[C@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@H](C)[C@@]4(C)C2)C1=O	2356475237	UNXQMRVMBDHLTF-SEFUNUPASA-N	440.580	4.492	30	1	IIEF	
CC(=O)O[C@@H]1C=C(C)[C@H](O)C[C@@H]2O[C@]2(C)C[C@H](OC(=O)C=Cc2ccccc2)[C@H]1C(C)C	2356754053	APXHKNWHWXSBRB-IMJWMGCDSA-N	442.552	4.074	30	1	IIEF	
COc1ccc([C@@H]2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1OC	103993906	ZQSJRTCNAJRACZ-RKKARLDVSA-N	430.460	4.034	30	3	IIEF	
CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCCN	32840700	FGHPDPYCRTXYNZ-LJQANCHMSA-N	439.530	4.074	30	1	IIEF	endogenous,in-man
C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C	40656182	ZZPJZIYVIWPYFT-NWFWWTBRSA-N	432.651	4.473	30	1	IIEF	
COc1cc(CN2[C@@H]3CNC[C@H]2[C@@H]3c2ccc(-c3ccc(C#N)cc3)cc2)cc(OC)c1	100107050	RPHNTXDBEHYKAU-LGKQTMLJSA-N	425.532	4.182	30	1	IIEF	
N#Cc1ccnc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)n1	139659784	QQCUFVDFKQQNNV-UHFFFAOYSA-N	437.385	4.014	30	1	IIEF	
CC(=O)CCC(=O)OCC[C@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]32C(=O)O	169329970	SCBRQYALIKAGRM-MJGDECQTSA-N	444.568	4.214	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc2occ(I)c(=O)c2c1	587917379	ISEMZIFYLCSZLG-UHFFFAOYSA-N	436.632	4.459	30	1	IIEF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccccc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	587949702	YQHROUZUEBHJRI-QEEYODRMSA-N	428.496	4.381	30	1	IIEF	
O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)C(=O)c2ccccc21	1857559099	KFZWPBMLBZAOAI-JOCHJYFZSA-N	430.891	4.443	30	1	IIEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCC[C@@H](C)C3)cc2)nc1C	1857564802	OUFFIQNAECWJJW-LBBJGNCOSA-N	442.633	4.216	30	1	IIEF	
N#Cc1ccc(Cn2ccc3c(N4CCC(N5CCCCC5)CC4)nc(Cl)nc32)cc1	1857610438	GLSQNHUHXJWSLO-UHFFFAOYSA-N	434.975	4.459	30	1	IIEF	
COc1ccccc1CCNC(=O)c1cnc(NC2CCCC2)nc1-c1ccc(C#N)cc1	82158835	UQQHAZUVXGBJCM-UHFFFAOYSA-N	441.535	4.351	30	1	IIEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1	104072063	ISZBHLMFVOFKQD-ZEZKVYLTSA-N	429.513	4.425	30	1	IIEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C(=O)NC(C)(C)C	587880179	GLSVMJIUJMGNKX-UHFFFAOYSA-N	447.362	4.241	30	1	IIEF	
N#Cc1ccc(Cn2c3cc(O)c(O)cc3c3c(Br)cc(O)c(O)c32)cc1	3832363	XZOSJZSEPFOKPX-UHFFFAOYSA-N	425.238	4.299	30	1	IIEF	
COc1cccc(Nc2nc(Nc3ccc(C#N)nc3)nc(Nc3cccc(OC)c3)n2)c1	84687184	UAIRGAHOSOMCKQ-UHFFFAOYSA-N	440.467	4.386	30	1	IIEF	
CC(C)C#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@H]23)cc1	95873447	YJKAKPLVZKKVOE-TWJOJJKGSA-N	431.580	4.151	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)C#Cc2ccccc2)[C@]13C(=O)O	169330276	XOWPLIWTGFHDCN-AJWVITMCSA-N	432.560	4.324	30	1	IIEF	
Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cnc2c(C#N)cnn12	587350622	XTOKDJWRPGVXTL-QPPBQGQZSA-N	428.423	4.028	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Br)c1[N+](=O)[O-]	587877423	JSYMHZRXMJOPBF-UHFFFAOYSA-N	442.096	4.375	30	1	IIEF	
C=C(C)[C@@H]1CC[C@](C)(C=Cc2ccc3c(c2O)[C@@](O)(c2ccccc2)[C@@H](OC)C(=O)N3)O1	2356441292	MXZQODLZZPOLIG-FUTPGTCUSA-N	435.520	4.122	30	1	IIEF	
CC(C)CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(C)Cc3ccccc3)O2)nn1	40411294	PJEBVUWFOOYVSM-KZKYLIHBSA-N	436.600	4.469	30	1	IIEF	
COCc1cc(C#N)cc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1	169708754	WXWZQOAPXMLOGN-NFSDUTMWSA-N	442.563	4.488	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(C)cc1NS(=O)(=O)c1cccc(N)c1	587918497	UOPYCBZVBVUQSF-UHFFFAOYSA-N	426.925	4.440	30	1	IIEF	
CC[C@H]([C@H](C)O)[C@H](C)[C@@H]1O[C@@H]1C[C@H](C)C=C[C@@H]1O[C@]1(C)[C@@H]1O[C@H](CC(=O)O)CC[C@@H]1C	2356823179	GJPHSJPQSAVMRZ-BHXAEROWSA-N	438.605	4.195	30	1	IIEF	
C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)c(Cl)c2)cc1OC	29126741	DVWSCQKPHWFLIT-QFIPXVFZSA-N	446.330	4.064	30	1	IIEF	
CN(C)c1ccc([C@H](N[C@@H](CC2CCCCC2)C(=O)NC2(C#N)CC2)C(F)(F)F)cc1	82065751	QOQYJWXNUJLZBM-PMACEKPBSA-N	436.522	4.457	30	1	IIEF	
CCOC(=O)/C(=C/C(=O)c1cccc2c1C(=O)c1ccccc1C2=O)Nc1ccccc1	103147474	IFPIGXKSTLHHSW-QNGOZBTKSA-N	425.440	4.204	30	1	IIEF	
C=C(/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)[C@@H](O)C[C@H](O)C[C@]12O[C@@H]2[C@@H]3O)C(C)C	135909099	HKVZMOJMCNBQFH-OUYYDURMSA-N	444.656	4.484	30	1	IIEF	
CC[C@@H]1C(=O)C=C[C@@](C)(O)[C@]1(C)CCC[C@@H](C)CC[C@@H](C)[C@@H](O)C[C@@H](O)[C@H](CC)CO	257432719	HDAGCVMZABLHLE-VJORADJZSA-N	440.665	4.262	30	1	IIEF	endogenous,in-man
N#CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(-c2ccncc2)n1	587581205	KTBYBSXRFVBJPG-SQJMNOBHSA-N	438.443	4.267	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2cc(N)ccc2OC)cc1	587919772	WAXAEUXLALFYPP-UHFFFAOYSA-N	442.924	4.140	30	1	IIEF	
Cc1c(Oc2ccc(F)cc2OCCn2ccc(O)nc2=O)cc(F)c2ccc(C#N)cc12	1772588364	IWLSEVHDCZHLKU-UHFFFAOYSA-N	449.413	4.432	30	1	IIEF	
C=CCSc1nn2c(/C=N/N=C3NC(=O)[C@@H](CC)S3)c(-c3ccccc3)nc2s1	1857547374	XFTFWFYGUMLUOK-XLTHYULKSA-N	442.595	4.067	30	1	IIEF	
C=C1C(=O)OC[C@@H]1[C@@H](O)c1cn(Cc2nc(C)c3ccccc3n2)c2ccc(Cl)cc12	1857561230	CVZODOAACNRJNH-CVDCTZTESA-N	433.895	4.357	30	1	IIEF	
N#Cc1c(/N=C/c2cccnc2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2	1857586860	NMTVGDDVOYKQAB-DHRITJCHSA-N	434.297	4.466	30	1	IIEF	
CC(C)Cc1sc(-c2nccs2)nc1C(=O)Nc1ccc(/C=C/C(=O)NO)cc1	1857588695	UNVPUPLOOVPSFW-VMPITWQZSA-N	428.539	4.236	30	1	IIEF	
N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc(F)c(C(=O)O)c2F)cc1	1857618540	VXPUVCXSJUKOCF-FMIVXFBMSA-N	429.382	4.404	30	1	IIEF	
Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C#Cc1ccccn1)c1ccc(C#N)cc1	13554074	WKAGYWLHSJYLDM-MHZLTWQESA-N	429.483	4.264	30	1	IIEF	
COc1cc(CO/C(S)=N\Cc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O	28463868	FUMGOIKHESWHPT-UHFFFAOYSA-N	436.599	4.367	30	1	IIEF	
CCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)Cc1ccc(OC)c(OC)c1	44221722	GJQQQGAYEBMGJL-FCHUYYIVSA-N	437.621	4.395	30	1	IIEF	
N#Cc1cc2nc([C@@H]3C[C@@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c2cc1C#N	586961913	UCNNLTQPSUQMSI-ARBPTSGCSA-N	431.521	4.001	30	1	IIEF	
CCn1c(=O)oc2cc(NC(=O)C[C@@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21	1857757793	VSOLOYHUEYHPLB-ZDUSSCGKSA-N	440.887	4.133	30	1	IIEF	
COc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c(O)c(Br)c1)C2=O	1902840	CRBHBMXMUBXVEW-UUILKARUSA-N	438.071	4.388	30	1	IIEF	
COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1ccc(C)cc1	45255670	TYBKAGQAGMTCNV-UHFFFAOYSA-N	434.492	4.273	30	1	IIEF	
CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(F)cc2F)c(Cl)c1	66074303	MJSONEGTUDGRDH-MWRNPHMMSA-N	448.817	4.407	30	1	IIEF	
CO/N=C(\C)c1cccc(NC(=O)c2sc3nc4cc5c(cc4cc3c2N)OCCO5)c1	169340914	HGMMPZMZENHVKY-KKMKTNMSSA-N	448.504	4.426	30	1	IIEF	
N#CC[C@@]1(c2cncc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587540002	GREVDZLYSLLUGM-NQIIRXRSSA-N	437.249	4.320	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cncc(Br)c2)N1	587678903	DNFTZPHDHKBAIY-BMLIUANNSA-N	439.126	4.437	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1NC(=O)C(C)(C)C	587885191	BYEHKFRFNNSWKC-UHFFFAOYSA-N	432.351	4.392	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@H]1C	2356678046	PTGSNHXWKCTCMM-XPJFNPCPSA-N	430.541	4.091	30	1	IIEF	
C[C@@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1cc(Cl)cc(Cl)c1O	49067747	BDUTXTBOVHWNKN-MXVVBNHJSA-N	446.128	4.405	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)NC2CCCCC2)[C@@]13C(=O)O	100984821	QLQVPQVVTMLDNE-FSHSIRHFSA-N	427.585	4.360	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]2C(C)=C[C@@]12NCCc1cnc3c(OC)cccc3c12	963058501	PJADOCSHMBZMAS-ONSJGJCPSA-N	428.532	4.369	30	1	IIEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(N2CCOCC2)cc1O	963198788	WRAPWFFUNZYDFT-XNMGPUDCSA-N	425.532	4.441	30	1	IIEF	
N#Cc1ccc(OCc2cn(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)nn2)cc1	1772586200	QFTHKNDEWVDULR-UHFFFAOYSA-N	435.793	4.040	30	1	IIEF	
O=C(O)c1ccc(/N=C/c2cc3cc(-c4nc5ccccc5[nH]4)ccc3n3nnnc23)cc1	1857535520	IBEITWTXKUEPLB-DHRITJCHSA-N	433.431	4.270	30	1	IIEF	
COc1ccc(-n2nc(C#C[C@@H](C(C)C)N(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1	28022815	KPUGFSWFSAUDGJ-NRFANRHFSA-N	438.915	4.347	30	1	IIEF	
CC(C)(N[C@@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1CC1	221858774	WBOVNHRYWDYHMY-LXGCGDOSSA-N	440.979	4.391	30	1	IIEF	
N#Cc1ccc2c(Oc3ccc(Cl)cc3OCCn3ccc(O)nc3=O)cccc2c1	299820758	CWKJTLGEMQNNBH-UHFFFAOYSA-N	433.851	4.498	30	1	IIEF	
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C(F)F)NC(=N)CCC2(F)F)c1	1772574363	BMEKAAPGFZBYOC-FQEVSTJZSA-N	437.372	4.109	30	1	IIEF	
CN1C(=O)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1CO	1772610353	RTKSIJXCPYPYCH-NRFANRHFSA-N	441.409	4.299	30	1	IIEF	
COC(=O)[C@@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC3=O)C(C)(C)[C@@H]4CC[C@]12C	2356343073	LGIBRQVYYFOBSF-MVTKERJQSA-N	442.552	4.291	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)c(C=CC(C)C)c2c(c1O)C(=O)C[C@H](c1ccc(O)c(O)c1)O2	2356483945	FAUBWJZFUIHBLR-GHTZIAJQSA-N	440.492	4.364	30	1	IIEF	
Cc1ccc(CNc2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(F)cc3)n2)o1	82139539	UFPZAYQVXQAQQE-UHFFFAOYSA-N	432.459	4.066	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccccc1-c1cncnc1	95584665	MLYRCRIJAXPEOA-UHFFFAOYSA-N	435.490	4.065	30	1	IIEF	
C=C1CCCC(C)(C)[C@H]1CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1CO)C(=O)C=C(OC)C3=O	103240376	FOTKGFOGIIZYTA-FTVBGQFJSA-N	440.536	4.475	30	1	IIEF	
C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@@H](C)N(C)C(C)=O)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13	118916785	CSOBXDYXHKEOPC-JMTDAJSCSA-N	428.661	4.381	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(NC(=O)c2cccnc2)c1	587882028	JTSVNJCAUDOGPD-UHFFFAOYSA-N	438.314	4.351	30	1	IIEF	
O=C(/C=C/c1ccccc1)c1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)cc1	1772576660	LSYBUSPVDCSHRZ-LFIBNONCSA-N	432.545	4.094	30	1	IIEF	
C=CCCCC(=O)O[C@]12OC(=O)[C@@]3(CCCC(C)(C)[C@H]13)[C@@]1(O)CC[C@](C)(C=C)C=C1C2=O	1857759248	PEBRSIZVCQXIHE-OZJWZVNMSA-N	442.552	4.178	30	1	IIEF	
CC(=O)OC=CC(=COC(C)=O)[C@@H]1C[C@H]2O[C@@]2(CCC=C(C)CCC=C(C)C)C(=O)O1	2356444604	AVAOMIATUZYAAC-WMTXJRDZSA-N	432.513	4.436	30	1	IIEF	
COc1ccc(-n2nc(C#C[C@@H](C)N(O)C(=O)C(F)(F)F)cc2-c2ccc(C)cc2)cc1	28108302	VYNUFKNGNAKQTM-MRXNPFEDSA-N	443.425	4.376	30	1	IIEF	
CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CCCCC3)c2)C1=O	64512888	WUXAVDKYNWCPLF-RUZDIDTESA-N	437.490	4.460	30	1	IIEF	
CCCCCCCC(=O)N1CCN(Cn2nc(-c3ccc(OC)cc3)oc2=S)CC1	1857583951	OIVJUXIQXQEGAG-UHFFFAOYSA-N	432.590	4.343	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](Sc1ccccn1)C1=CCOC1=O	1857770772	YVZJTVASBQOEMX-RMQJBDDHSA-N	443.609	4.158	30	1	IIEF	
CCOC(=O)[C@@](Cc1ccccc1)(Nc1ccccc1OC)[C@@H](O)c1ccc(C#N)cc1	206047707	ZGBQGTWKUAPDTE-AHWVRZQESA-N	430.504	4.257	30	3	IIEF	
CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1	39299563	OXJGQTIVCHEXQS-QHCPKHFHSA-N	436.508	4.053	30	1	IIEF	biogenic,in-vitro
CCCCCCCCCCCCCCCCSC1=N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O1	95557201	ZVRXGEUSJZSNPF-BDHVOXNPSA-N	445.666	4.395	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCCC=O)(CNC(=O)OC(C)(C)C)N1	587754858	LJUGAKHXVQUZFG-RBZFPXEDSA-N	443.357	4.212	30	1	IIEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1[N+](=O)[O-]	587877839	JFAMBFDYUSRONI-UHFFFAOYSA-N	427.671	4.274	30	1	IIEF	
N#C[C@H](c1nc2ccccc2s1)[C@H]1N[C@H](C(=O)O)Cc2c1cc(F)cc2C(F)(F)F	962708789	KVQDVNGNYKILDJ-NUTKFTJISA-N	435.402	4.402	30	1	IIEF	
O=S(=O)(Nc1ccc(F)c(C#Cc2cnc3n[nH]cc3c2)c1F)c1cccc(Cl)c1	1772579326	MJHHCYZQVTXFMN-UHFFFAOYSA-N	444.850	4.090	30	1	IIEF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@]1(O)[C@H]2C	2356535428	YWWQQPDLTAKFSH-YVHPKBFRSA-N	444.612	4.008	30	1	IIEF	
CC(=O)Nc1ccc(SC[C@@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1	13554396	FEDHYHIWSREKGN-LJQANCHMSA-N	437.443	4.017	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c(-c3ccc(O)cc3O)coc12	14727598	UCPZQFDHQVRQBH-LJQANCHMSA-N	438.476	4.271	30	1	IIEF	biogenic
COc1cccc(-c2cc(C#N)ccc2C#C[C@@H](O)c2cncn2Cc2ccc(C#N)cc2)c1	28389570	ZGBJQRVUJIKBSE-MUUNZHRXSA-N	444.494	4.435	30	1	IIEF	
N#Cc1ccc(N2CCN(c3nnc(Cc4cccc(Cl)c4)c4ccccc34)CC2)nc1	40425395	UWCQBFHABOTGRR-UHFFFAOYSA-N	440.938	4.467	30	1	IIEF	
COCc1ccccc1C#CC#Cc1cc(C(=O)O)sc1[C@@H](O)C#CC#CC(C)(C)C	40972787	LMODWTRKMNZLLG-QFIPXVFZSA-N	430.525	4.082	30	1	IIEF	
C[C@H]1CCCN1C(=O)c1ccncc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1	149156857	GCGFVEMQXGMZGX-HNNXBMFYSA-N	443.511	4.148	30	1	IIEF	
CCCc1c(O)ccc2c1O[C@@](C)(C(=NOCc1ccccc1)C(=O)OCC)CC2=O	587470344	SLVIEMZELNQJBP-XMMPIXPASA-N	425.481	4.205	30	1	IIEF	
C[S@@](=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F	587893180	WIXVNWWAPGEYTC-MUUNZHRXSA-N	448.293	4.460	30	1	IIEF	
C=C1[C@@H]2[C@H]([C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)CC)[C@H]([C@H](C)O)C(=O)[C@@H]2OC(=O)[C@H](C)CC	2356541848	YTOWGNDHXAGFBR-FLWOGLLLSA-N	448.600	4.257	30	1	IIEF	
CO[C@@H]1OC(=O)C[C@H]1[C@@H]1CC=C2[C@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C	2356795415	LZKUSLWZFKUZQS-BJBBJOAZSA-N	442.596	4.443	30	1	IIEF	
N/C(=N\CCCc1c[nH]cn1)NCC[C@H](c1ccc(Cl)c(Cl)c1)c1ccccn1	13816133	GHJQICOITUKHSP-QGZVFWFLSA-N	431.371	4.171	30	1	IIEF	
CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1CO	28567958	FKCSXCBPLSXAJD-UHFFFAOYSA-N	428.448	4.411	30	1	IIEF	
CC[C@H]1OCC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1	40567888	FMZZUVSALPJUJC-HZPDHXFCSA-N	438.705	4.115	30	1	IIEF	
C[C@H]1[C@@]2(O)[C@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@@]32C)O[C@]12CC[C@@H](C)CO2	44405954	YWWQQPDLTAKFSH-ANLDUCOMSA-N	444.612	4.008	30	1	IIEF	biogenic,in-vitro
N#Cc1ccc(OCCCN2CCC([C@@](O)(C3CCCC3)[C@@H]3CCCCN3)CC2)cc1	223008159	LTAPSQXEAMMRAL-UIOOFZCWSA-N	425.617	4.103	30	1	IIEF	
CCCCCCC[C@H](O)Cc1nc2nc(O)nc(O)c2cc1Cc1ccc(O)c(OC)c1	587560337	GERVTMATFSDQQN-KRWDZBQOSA-N	441.528	4.005	30	1	IIEF	
CCOC(=O)C[C@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587570555	JITAZOQLORCJMB-RCZVLFRGSA-N	429.428	4.074	30	1	IIEF	
CCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(OC(F)(F)F)cc1	1857571587	ILLZXGDJONVICV-LSFURLLWSA-N	441.435	4.384	30	1	IIEF	
C#CCN[C@@H]1CCc2c(OCCCOc3cccc(I)c3)cccc21	1857758831	XIQUHKPKKQJLEI-HXUWFJFHSA-N	447.316	4.349	30	1	IIEF	
CN(C(=O)/C=C/c1ccc(C#N)cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1	13650010	XXAIVOXZEYLSMN-SFQUDFHCSA-N	437.565	4.236	30	1	IIEF	
COc1cc(/C=C/C(C)=O)ccc1OCc1cn(-c2cc(F)cc(Br)c2)nn1	1857773004	GFWKQVSWBOQFCG-ONEGZZNKSA-N	446.276	4.359	30	1	IIEF	
C#C/C=C(\c1cccc(C(F)(F)F)c1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1	27308462	BVHAUFWVAAAUTR-UBKPWBPPSA-N	433.455	4.289	30	1	IIEF	
Cc1cc([C@@H](O)C[N+](=O)[O-])cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1	66262703	LYZSNZICCJSPOZ-IBGZPJMESA-N	449.423	4.324	30	1	IIEF	
C[C@]12CC[C@@H]3[C@]45CCC[C@](C)(C(=O)OC4)[C@@H]5CC[C@@]3(C)[C@@H]1C[C@]1(CC(=O)C=CC1=O)O2	238758181	CQCNPEVRQMVQSM-UTRASCNGSA-N	426.553	4.178	30	1	IIEF	
NS(=O)(=O)c1ccc(F)c(-c2nc3cc(C(F)(F)F)cc(C(F)(F)F)c3[nH]2)c1	587141862	DORXNIYEYIFJEO-UHFFFAOYSA-N	427.301	4.054	30	1	IIEF	
CC(C)OC1=C(OC(C)C)[C@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O	587346152	HJMFGSFBGRSGRD-NTKDMRAZSA-N	426.440	4.273	30	1	IIEF	
CC(=O)O[C@H]1[C@@H]2O[C@]2(C)[C@@H](O)CC=C(C)C[C@@H](OC(=O)C=Cc2ccccc2)[C@H]1C(C)C	2356688054	KDPPOEWKKZFUGO-HNHWWSMNSA-N	442.552	4.074	30	1	IIEF	
COc1cccc(-c2ccc(-c3ccc(Oc4ccccc4)cc3)n2CC(=O)N=C(N)N)c1	29039750	LWXGOXALZZNYFT-UHFFFAOYSA-N	440.503	4.423	30	1	IIEF	
CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccc(F)cc2)c(Cl)c1	66074302	GDLRVVXLZRJAHT-YCPBAFNGSA-N	430.827	4.268	30	1	IIEF	
C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@H](C)/C=C/[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	139981709	CZWPJPMFISENGB-MCQWGARUSA-N	435.608	4.052	30	1	IIEF	
CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@H]2CCCO[C@H]2C1(C)C	587240805	XCMPLABXCDEHCL-KAJFERSBSA-N	431.924	4.038	30	1	IIEF	
C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)c1ccccc1)C2(C)C	1857627128	ZRVMITYQBLHYCV-GLEYLCBSSA-N	438.564	4.098	30	1	IIEF	
COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CCCOC(C)C)N[C@H]1c1ccccc1	61959782	JPFSDXYZRFCTBE-DEOSSOPVSA-N	435.568	4.451	30	3	IIEF	
N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(OCc5cc(F)cc(F)c5)ccc41)[C@@H]32	45371576	MINUHJTYEKRQHD-WXFUMESZSA-N	437.442	4.297	30	1	IIEF	
C=CCSc1nc2cc(-n3nc(C)n(C(F)F)c3=O)c(Br)cc2s1	103196769	FZGUTZCFXWESIK-UHFFFAOYSA-N	433.303	4.388	30	1	IIEF	
C=C(/C=C/C)[C@@H](O)C1=CC(=O)C2=C(O[C@@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@H](C)[C@@]4(C)C2)C1=O	238736037	KCQFTYLKISEUKX-MVCBCTCNSA-N	440.580	4.204	30	1	IIEF	
Cc1ccc(S(=O)(=O)OCC2CCC3(CC2)CC(=O)c2cc(C)cc(N)c2O3)cc1	587411290	ZCNWBUMCWSABNK-UHFFFAOYSA-N	429.538	4.185	30	1	IIEF	
N#CC1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CCOCC1	587881795	BVTDGDBXRYMNOF-UHFFFAOYSA-N	427.331	4.276	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c2n[nH]cc2c1	587888613	KLTHZYBIFOUOJD-UHFFFAOYSA-N	437.124	4.343	30	1	IIEF	
COc1cccc2cc3c(nc12)[C@](c1ccccc1C#N)([C@@H]1CCC[C@H]1C(=O)O)NCC3	963046571	KUORLDIUIBAHPW-KCPMXOJXSA-N	427.504	4.005	30	1	IIEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(N2CCOCC2)cc1O	963198783	WRAPWFFUNZYDFT-VPUSJEBWSA-N	425.532	4.441	30	1	IIEF	
CC1(C)C(=O)CC[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@]2(C)[C@H](c3ccoc3)C[C@@H]3O[C@@]321	2356660118	FPCWRALSPVOXSP-QQNDOTDGSA-N	440.536	4.088	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C)CC	2356731989	QJFFNTSCTSFVHA-FHVKUSLRSA-N	446.584	4.465	30	1	IIEF	
CC(=O)O[C@@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356734740	NIJDYRWVCFKWIL-LAVVCGCLSA-N	445.556	4.297	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c1O[C@H](c1ccc(O)c(O)c1)CC2=O	14727549	AZJHCBAWHISFNV-RXVVDRJESA-N	440.492	4.204	30	1	IIEF	biogenic
CCCC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1	40766723	VKDDTXQJPLLFCH-HZPDHXFCSA-N	436.277	4.338	30	1	IIEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(SC)cc1	82159122	OUUYOVBJHCIPIH-RSDNTHMSSA-N	429.538	4.425	30	1	IIEF	
N#C[C@@H]1[C@H](c2ccccc2/C=C/c2ccccc2)[C@H](CO)N1S(=O)(=O)c1cccc(F)c1	95797502	PNGOHDCVOLQALX-JDGFICQVSA-N	448.519	4.037	30	1	IIEF	
COc1cc(OC)c(OC)cc1/C=C/C(=O)/C=C(O)/C=C/c1ccc(OC)c(OC)c1	101050726	NCUBSZFHVGDCDR-MYWHEUHHSA-N	426.465	4.467	30	1	IIEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1	104111076	CSMVIZPUYFHVDY-KIJFQLLTSA-N	447.553	4.338	30	1	IIEF	
C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C[C@H]1OC(=O)/C(C)=C/C	238780699	RYCPLJPOJZTHII-UTWVSVQMSA-N	432.557	4.434	30	1	IIEF	
CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(C#N)cc(Cl)c2[nH]1	586937622	SCJANEKCLYPFIQ-INIZCTEOSA-N	449.001	4.478	30	1	IIEF	
Nc1ncnc2[nH]c(-c3cc(NN=Cc4ccccc4Br)ccc3Cl)nc12	586979330	WWGOGNQUAXRLHG-UHFFFAOYSA-N	442.708	4.464	30	1	IIEF	
CC(C)(C)OC(=O)Nc1cnccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879603	WCPXUSBZIBQQLR-UHFFFAOYSA-N	434.323	4.446	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1	587904178	DRNJHYWDLAMMJS-LJQANCHMSA-N	429.900	4.269	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C(C)(C)[C@@H]1OC(=O)[C@]1(C)O[C@@H]1C	2356678045	PTGSNHXWKCTCMM-DWXXRNBISA-N	430.541	4.091	30	1	IIEF	
C[C@@H]1CN[C@@H]2[C@H](C1)O[C@]1(CCC3=C(C(=O)[C@@H]4[C@@H]3CC=C3C[C@H](O)CC[C@]34C)[C@H]1C)[C@H]2C	2356687463	QRXOCOSLDOPPKH-NSEHOBGTSA-N	425.613	4.181	30	1	IIEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=CC[C@H](C)OC(=O)C(C)=CC)CC[C@@H]2[C@@H](O)[C@@H]1O	2356752990	LEVRLHOYJMXLQN-LUNPQCKESA-N	448.600	4.113	30	1	IIEF	
N#C[C@@H](C(=O)C(=O)[C@H](C#N)c1ccc(Br)cc1)c1ccc(Br)cc1	1616795	ZHYCZNYRBODWQV-HZPDHXFCSA-N	446.098	4.264	30	1	IIEF	
COc1ccc(CNc2nnc(N3CCC(OC)CC3)c3ccc(C#N)cc23)cc1Cl	13834369	MIABHIVQMMZCQM-UHFFFAOYSA-N	437.931	4.391	30	1	IIEF	
CC[C@H](C)[C@H](C[C@@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	29545074	QNFZZYTZOCVPOY-ZMVGRULKSA-N	443.609	4.488	30	1	IIEF	
CC[C@H](C)[C@@H](C[C@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	34803132	QNFZZYTZOCVPOY-VAFVZNMKSA-N	443.609	4.488	30	1	IIEF	
N#C[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1	82064980	XSBSTNGNFBXXSR-UPVQGACJSA-N	449.551	4.208	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(-c2cocn2)cc1	95583848	KFWZJOCJLIQISV-UHFFFAOYSA-N	436.424	4.340	30	1	IIEF	
CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@H](CCC(=O)OC)OC(C)=O	102185837	QXSYLWTUKSQQCP-ZWDBGRPKSA-N	446.540	4.321	30	1	IIEF	
CNc1ncnc2c(Nc3cccc(NC(=O)c4cccc(C(C)(C)C#N)c4)c3)ncnc12	166186301	YFMJLNCWFAXIMQ-UHFFFAOYSA-N	438.495	4.259	30	1	IIEF	
CC(C)OC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@]34CCC(=O)O4)[C@@H]12	253637111	DARRTMRRTYBDPU-PMRAEQMDSA-N	438.564	4.404	30	1	IIEF	
COC(=O)[C@H](CCC#N)[C@]1(C(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587731072	HHYDKDVPALQOAF-SIFORAMQSA-N	425.342	4.457	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncccc1OCCc1ccccn1	587889551	NNNRFPFUTIDXTR-UHFFFAOYSA-N	440.330	4.115	30	1	IIEF	
N#Cc1ccc(NC(=S)N2CCN(C(=O)Cc3ccccc3)C[C@@H]2c2ccccc2)cc1	1857578338	TXEFNJANGLDWFV-XMMPIXPASA-N	440.572	4.383	30	1	IIEF	
CC1=C(C(=O)OC(C)(C)C)[C@@H](c2cc([N+](=O)[O-])ccc2O)C2=C(CCC(C)(C)C2=O)N1	1857635730	CADFABZFSKODEZ-GOSISDBHSA-N	428.485	4.246	30	1	IIEF	
CCCCO[C@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)c2ccc(C3CCCCC3)cc2)C1	4547068	YZQZANNEAISLIG-GOTSBHOMSA-N	425.573	4.164	30	1	IIEF	
COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)c(OC)c4)CC3=O)OC(=N)[C@@H]2C#N)cc1	169721891	LXODZJXZYHWGBU-XAEMIUIASA-N	432.476	4.344	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cn(C)nc2-c2ccc(C#N)cc2)N1	587761356	ARHYVXINGYKWIF-XUSGNXJCSA-N	425.305	4.484	30	1	IIEF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@](CC#N)(C(C)(C)F)N2C(=O)OC(C)(C)C	962711813	QMJIQBZGLDGXOO-PKTZIBPZSA-N	434.483	4.334	30	1	IIEF	
O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)=C/C(=N/O)c2ccccc21	1857543445	KRANDCBXTYZPME-WEHFJGPMSA-N	445.906	4.438	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@]2(C)O[C@@H]2C)C=C(C)[C@H]2CC(=O)C(C)=C[C@@H]2C1(C)C	2356693987	SBTXOKNDHYECQS-OMTLIZOESA-N	430.541	4.091	30	1	IIEF	
N#Cc1ccnc(N2CCC(N[C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)n1	72103472	MKYKBFDSLDCIBN-NRFANRHFSA-N	438.457	4.110	30	1	IIEF	
Cc1ccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cc1	204951256	UJBDSHCQXUAIJK-UHFFFAOYSA-N	432.503	4.083	30	1	IIEF	
CCN(C1CCC1)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1	473170819	QWGPEUGTIHWTCB-JJXUHFIVSA-N	440.979	4.487	30	1	IIEF	
CC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC(C)(C)C(=O)O)c(Cl)c1Cl)C2	27898242	FCMFHRKOMAFJBJ-NRFANRHFSA-N	441.307	4.477	30	1	IIEF	
COc1ccc(C(=O)/C(Cc2cccc(OC)c2)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1	28103877	CCYNDHNVPJAGKJ-FLFQWRMESA-N	446.455	4.396	30	1	IIEF	
CC(C)C#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(C(=O)Nc4ccccc4)C[C@@H]23)cc1	95873453	YJKAKPLVZKKVOE-NXCFDTQHSA-N	431.580	4.151	30	1	IIEF	
CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1	102827061	NCXYKELEVLRHGB-JDEKPUNUSA-N	426.519	4.430	30	1	IIEF	
CC(=O)Cc1cc(O)cc(O)c1C[C@H](C)C(=O)[C@H](C)C(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@H](C)O	1857575754	OKDIRXPPBVQCFV-ZFCWAVALSA-N	444.568	4.092	30	1	IIEF	
O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3cccc(F)c3)ccc1N[C@H]2CO	95794032	XYRALGMKWZZIFP-HRNNMHKYSA-N	444.481	4.354	30	1	IIEF	
COc1ccc(/C=N/OCC(=O)N=Nc2c(O)[nH]c3ccc(Br)cc23)cc1	254081761	YOVCULQJHPWAHG-NYZNGVRZSA-N	431.246	4.306	30	1	IIEF	
COc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)cc1	61926508	MGOSOQODPKTOAZ-NRFANRHFSA-N	430.464	4.175	30	3	IIEF	
CC(C)[C@H](C#CC1CC1)N(Cc1ccc2c(c1)OCO2)/C(N)=N/C(=O)/C=C/c1ccccc1	203471748	LIRVWCXNWWXMHU-UXZSZYKQSA-N	443.547	4.210	30	3	IIEF	
O=C(C[C@H]1SC(N/N=C\c2cccs2)=NC1=O)Nc1ccc(Cl)c(Cl)c1	13142339	DCHVGLNMLANBGA-OPCBQMRQSA-N	427.338	4.005	30	1	IIEF	
CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc(C#N)c3)C(=O)CCC2)cc1F	13587318	WNUOOVYVQLAOGQ-UHFFFAOYSA-N	430.483	4.219	30	1	IIEF	
O=C1C=C(n2ccc3ccccc32)c2ccc(O[C@@H](Cc3ccccc3)C(=O)O)cc2C1=O	29566655	UMIKAZRHEVDAPL-VWLOTQADSA-N	437.451	4.371	30	1	IIEF	
C/C=C(/C)C(=O)Oc1cc(COC(=O)[C@H](C)CC)ccc1[C@]1(COC(=O)[C@H](C)CC)CO1	238767505	GHGSDMUHIKZPKX-ICFWTSKHSA-N	446.540	4.462	30	1	IIEF	
Cc1ccc(-c2csc3ncnc(SCc4nc5nc(C#N)c(C#N)nc5[nH]4)c23)cc1	587037899	KJPZYBHRFBCXJA-UHFFFAOYSA-N	440.517	4.369	30	1	IIEF	
CC(C)(C)OC(=O)N1CC[C@@H]1[C@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587583888	VOLKZNHKWXTIES-IMWIBFENSA-N	436.464	4.016	30	1	IIEF	
Cc1nc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2Cl)n[nH]1	587881330	TZIIFMJATRIISL-UHFFFAOYSA-N	433.726	4.451	30	1	IIEF	
COC(=O)c1c(F)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Cl	587891823	GNVATWZZHABDKP-UHFFFAOYSA-N	428.674	4.283	30	1	IIEF	
Cc1c([C@@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2ccccn2c1C#N	962921015	FQACRDICEUBAOF-SQJMNOBHSA-N	439.471	4.306	30	1	IIEF	
CC(C)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3	95553602	GXGPSYNIHMEZMU-RTBURBONSA-N	432.568	4.155	30	1	IIEF	
C#CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1cccc([N+](=O)[O-])c1)CC(C)(C)CC3	206154774	HSZBACZLZDUQOX-HXUWFJFHSA-N	446.507	4.095	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587344866	NZAICBDIJFGDRX-PFTWBPNJSA-N	438.455	4.019	30	1	IIEF	
CCOC(=O)Cc1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12	587885225	CJHRANZYCZWWHY-UHFFFAOYSA-N	443.330	4.291	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c(=O)c(-c3ccc(O)cc3O)coc12	14727599	UCPZQFDHQVRQBH-IBGZPJMESA-N	438.476	4.271	30	1	IIEF	biogenic
C=C(C(=O)OCc1cn(Cc2ccccc2F)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	103248163	PYQRIXTXHPUYNH-KLHJMIIUSA-N	437.515	4.407	30	1	IIEF	
COc1cc2c3c(c1)OC1(CCC(COS(=O)(=O)c4ccc(C)cc4)CC1)[C@@H](C2)C3=O	587450328	TVGPBDGQUJPKBQ-XUGLNINTSA-N	442.533	4.086	30	1	IIEF	
CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@H](O)c2ccc(C#N)cc2)C2CCC2)cc1	26638604	HTOSRJZRHDTMDA-QHCPKHFHSA-N	448.567	4.341	30	1	IIEF	
O=C1C[C@H](SCCO)/C(=C\C#Cc2ccccc2)[C@H]1[C@@H](SCCO)c1ccccc1	27894387	SWNANCWGLJBPGA-WTTZHSFVSA-N	438.614	4.114	30	1	IIEF	
CCCCCCCCCCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO	49756666	WNTWFQPDGSSCIF-CRGRJFMMSA-N	445.604	4.117	30	1	IIEF	
CCOc1cc([C@H]2C(C(=O)OC)=C(C)N=C3C2=C(O)c2ccccc23)ccc1OCC#N	103707982	LLBQXQQVVOHVDT-NRFANRHFSA-N	430.460	4.304	30	1	IIEF	
Cc1cc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)ccc1NS(=O)(=O)C(F)(F)F	587126517	YXVSAVBRIBHDQK-UHFFFAOYSA-N	427.301	4.356	30	1	IIEF	
C#CCOc1ccc(Br)cc1[C@@H]1c2c(ccc(OC)c2OC)C[C@@H](C)N1C	962634533	WCIHLGKACXRZRV-SPLOXXLWSA-N	430.342	4.444	30	1	IIEF	
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)[C@@H]1OC[C@H](O)[C@H]1O	2356417043	NWGKJDSIEKMTRX-ZQRMPTRQSA-N	428.610	4.049	30	1	IIEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@H](COC(C)=O)C[C@@H](OC(C)=O)C[C@]43C)(C2)[C@@H]1OC(C)=O	2356874981	ZXTCXQFDWDFDRL-FEIBPSFMSA-N	432.557	4.212	30	1	IIEF	
CN(C)CCO/N=C\CC[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	26397859	IESYRFMTAXZLKS-MTTZAKFUSA-N	434.665	4.465	30	1	IIEF	
CCOC(=O)[C@]1([C@H](C#N)c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587734629	RXBWDPSHQBPGLF-IFCGJNOESA-N	431.305	4.188	30	1	IIEF	
C#CCNC(=O)Nc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587753580	HPYWVKXLMIGFEH-LRTDBIEQSA-N	430.321	4.141	30	1	IIEF	
Nc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br	587891983	JCXIYHQJSJQIFJ-UHFFFAOYSA-N	430.104	4.188	30	1	IIEF	
CC1=CC(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2[C@H](O)C=C(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2	2356425256	JTYNVLZPECDEQA-JRPOAAIUSA-N	436.548	4.375	30	1	IIEF	
CCOC(=O)[C@@](Cc1ccccc1)(Nc1ccccc1OC)[C@H](O)c1ccc(C#N)cc1	206047651	ZGBQGTWKUAPDTE-RSXGOPAZSA-N	430.504	4.257	30	3	IIEF	
CCCCCCOC[C@@]12C[C@@H]3[C@H](C)[C@@H](O)C[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]23C(=O)O	169346003	KPSOPKVMQZAVMV-KGWRCCIFSA-N	432.601	4.479	30	1	IIEF	
CC(C)c1cc(C(=O)N2CCc3c(sc(NC(=O)c4ccc(F)cc4)c3C#N)C2)[nH]n1	299855083	AYTDGMQXZLONQR-UHFFFAOYSA-N	437.500	4.056	30	1	IIEF	
COc1ccc(OCC#N)c([C@@H]2NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)c1	962952547	IRTAFWYFJMXVBB-NRFANRHFSA-N	432.442	4.357	30	1	IIEF	
N#Cc1ccccc1N=c1nc2ccc(-c3ccc(C(=O)NCc4ccccc4)cc3)cn2[nH]1	1911585920	BDWHDYCIHXZNJP-UHFFFAOYSA-N	444.498	4.363	30	1	IIEF	
CC1(C)O[C@@]23C[C@H]4CC[C@@H](CO)[C@@](N)([C@H]41)[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1	2356483870	AYCHTKCSJIOQGF-XAUNCABSSA-N	449.635	4.200	30	1	IIEF	
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN1CCN(C)CC1	45196440	BAKOBRCTAGSYPV-UHFFFAOYSA-N	440.547	4.234	30	1	IIEF	
C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cnc(Br)s2)CC1	62241900	INGLARCWUNLRGV-UHFFFAOYSA-N	441.782	4.119	30	1	IIEF	
N#Cc1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)ccc1F	96173132	CXKYRWCBDIEKSR-UHFFFAOYSA-N	429.499	4.050	30	1	IIEF	
COc1c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc(F)c1C	473200886	IXAKYBCYTJNBOB-UHFFFAOYSA-N	431.420	4.142	30	1	IIEF	
CC(C)n1nnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)c(F)c21	587894984	ACCFZGIUTOABEB-UHFFFAOYSA-N	437.277	4.308	30	1	IIEF	
CC(C)(C)OC(=O)c1nc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587895136	CQFVPVZELZWCPG-UHFFFAOYSA-N	437.298	4.193	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)N[C@H](C(=O)O)c2ccccc2)cc1	587905851	KRCOTYAFNNTVHK-DEOSSOPVSA-N	433.891	4.233	30	1	IIEF	
C#CCOc1ccc(Br)cc1[C@@H]1c2c(ccc(OC)c2OC)C[C@H](C)N1C	962634527	WCIHLGKACXRZRV-LHSJRXKWSA-N	430.342	4.444	30	1	IIEF	
CC1=C[C@]2(C=C(Br)C1=O)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12	962959841	QUOMIBKNXGUSPK-LJQANCHMSA-N	442.275	4.360	30	1	IIEF	
C[C@@](O)(COc1ccc(C(F)(F)F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857575742	DFLZXVLWQXCLQR-QGZVFWFLSA-N	432.320	4.364	30	1	IIEF	
CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2C(=O)c2cccc(F)c2)[C@@H]1CO	95878516	UVOJBAFGISPZSC-HRNNMHKYSA-N	441.506	4.378	30	1	IIEF	
CNC(=O)[C@H](OC)c1ccccc1CO/N=C(/SC)c1ccc(C(F)(F)F)cc1	103197935	QVDFEDGUGGXCMI-XKFWBUCGSA-N	426.460	4.380	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]([C@@H](F)C(=O)C(F)(F)F)(C(F)(F)F)N1	587702441	DUSXBJUUEJWRMD-DNQXCHIJSA-N	440.128	4.350	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)ccc1[N+](=O)[O-]	587878641	NQSMRWBCQISTGM-UHFFFAOYSA-N	442.096	4.375	30	1	IIEF	
CN(C(=O)OC(C)(C)C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887279	IQBKSTHVSOPTOR-UHFFFAOYSA-N	448.350	4.470	30	1	IIEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC(NC(=O)C=C)CC3)c2O)c1	1857632550	KKFOGILNCMJNOM-UHFFFAOYSA-N	432.564	4.488	30	1	IIEF	
C=C(C)C(=O)O[C@@H]1CC(C)=C[C@@]2(OC(C)(C)C(=C)C)C=C(C)[C@@H](O2)[C@H]2OC(=O)C(=C)[C@H]21	2356614035	FIWYGQHIJJUQBW-IKVZYYAVSA-N	428.525	4.335	30	1	IIEF	
CC(Cl)(Cl)[C@@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccccc1F	28866359	LMCBQWWZXUAFOK-INIZCTEOSA-N	442.709	4.268	30	1	IIEF	
CCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@](=O)(O)OCCN	32840585	GIUNBNKDUHWVHI-LJQANCHMSA-N	439.530	4.074	30	1	IIEF	endogenous,in-man
C/C1=C/C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(=O)c4ccccc4)C[C@H](C)[C@H](O)[C@@H]3[C@@H]1O)C2(C)C	101913878	LIXVTMWBYCIOIH-MMJPDQHMSA-N	438.564	4.098	30	1	IIEF	in-vitro
C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C/C)[C@H]1C[C@H]2O[C@@]2(C)C[C@H]1OC(=O)/C(C)=C\C	238780716	RYCPLJPOJZTHII-PBMBIXMDSA-N	432.557	4.434	30	1	IIEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C#N)nn1Cc1ccccc1	587879197	MFCBYCNPYPZWEB-UHFFFAOYSA-N	437.330	4.129	30	1	IIEF	
COC(=O)c1cc(Cl)c(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587894237	DWCXUORLGGYANL-UHFFFAOYSA-N	428.674	4.283	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1cccc(O)c1	82167564	PTSWUAIZRZZLOD-YXVMOUGDSA-N	439.508	4.331	30	1	IIEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)OC(=O)/C=C/c1ccc([N+](=O)[O-])cc1	103221877	WFVCGIOQUSAHNZ-PRLMIGFESA-N	425.481	4.464	30	1	IIEF	
CCOc1cc([C@@H]2C(C(=O)OC)=C(C)N=C3C2=C(O)c2ccccc23)ccc1OCC#N	103707987	LLBQXQQVVOHVDT-OAQYLSRUSA-N	430.460	4.304	30	1	IIEF	
Cc1ccc(C=NN2CC(=O)N3[C@@H](c4ccccc4)c4[nH]c5ccccc5c4C[C@@H]3C2=O)cc1	2356517877	WWRRANZAOUJFAI-SQHAQQRYSA-N	448.526	4.195	30	1	IIEF	
O=c1c2ccccc2nc(CSc2nnc(-c3ccncc3)o2)n1/N=C/c1ccccc1	40391376	BHQJUHSTNHOFHK-AFUMVMLFSA-N	440.488	4.016	30	1	IIEF	
CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OCCc3ccncc3)cc(C#N)c21	71340575	OEJSLAWBFUGXOO-RUZDIDTESA-N	433.508	4.407	30	1	IIEF	
N#Cc1ccccc1SCc1nc2c(I)cnc(Cl)c2[nH]1	586964738	LESLYRFICZLBCA-UHFFFAOYSA-N	426.670	4.380	30	1	IIEF	
CCOC(=O)C[C@@]1(c2cccc(C#N)c2)N[C@H](C)Cc2cc(Br)c(F)cc21	587734755	SXTRNJCHFSWVFC-ASSNKEHSSA-N	431.305	4.191	30	1	IIEF	
COC(=O)[C@H](CCC#N)[C@@]1(C(C)(C)C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587735697	XGQZEKNMEQPPDY-TVSHIAKJSA-N	425.342	4.457	30	1	IIEF	
COC[C@@H](NC(=O)Nc1cc2[nH]nc(Nc3ccccc3C#N)c2cn1)c1ccccc1	1772608833	KKYBGDDCLPGIRG-HXUWFJFHSA-N	427.468	4.082	30	1	IIEF	
CC[C@@H](C)C=C[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21CO	2356689119	YFSKPUQNMUOHQF-NIBOIBLTSA-N	430.629	4.431	30	1	IIEF	
CCOC(=O)c1nn(C(=O)Nc2c(Cl)cc(Cl)cc2Cl)c(OCC)c1C#N	587876209	MKYWTGFZKRKJEN-UHFFFAOYSA-N	431.663	4.371	30	1	IIEF	
CCCSc1nc(N/N=C/c2ccc([N+](=O)[O-])cc2)c2nnn(Cc3ccccc3)c2n1	1772589869	JWEWHVZRQVOYDP-LPYMAVHISA-N	448.512	4.126	30	1	IIEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)c4ccc(Cl)cc4)C[C@H]3[C@](C)(OC(C)=O)CC[C@@H]12	1772597407	IZZXTCCQWMFDNQ-FVARETIYSA-N	444.911	4.415	30	1	IIEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CC[C@@H]2C=C[C@@H]3[C@H](O)C=CO[C@@H]3[C@@H]2C1	2356529148	WCTBBJXLXOREDQ-SKNNQEMUSA-N	437.624	4.249	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C)CC=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@@]2(C)[C@H]1C	2356672821	ZGTBDTSFLOZSSV-UNTDVPKWSA-N	446.584	4.465	30	1	IIEF	
CCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N\c1cccc(C(C)=O)c1	96910663	CWUUJBSCABMYGC-YVOCRCSPSA-N	438.505	4.367	30	1	IIEF	
COC(=O)Cc1nn(-c2nc3ccccc3s2)c(O)c1/C(C)=N/c1ccc(OC)cc1	101645739	UBMHGYZUDZKMSA-YDZHTSKRSA-N	436.493	4.052	30	1	IIEF	
CCSc1nnc(-c2ccccc2/N=C/c2c(C)nn(-c3ccccc3)c2O)c(O)n1	101882551	WJWHKLCNXGDWBW-YDZHTSKRSA-N	432.509	4.307	30	1	IIEF	
C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)cc(Br)c4[nH]3)cc2N1	587127504	ZRNWAFJGKDHCLR-JVXZTZIISA-N	425.212	4.368	30	1	IIEF	
CCCc1c(O)ccc2c1O[C@](C)(C(=NOCc1ccccc1)C(=O)OCC)CC2=O	587470343	SLVIEMZELNQJBP-DEOSSOPVSA-N	425.481	4.205	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](O)c2nccs2)cc1	587898964	QDZWBGVXCPKEKL-HXUWFJFHSA-N	431.344	4.242	30	1	IIEF	
COc1ccc(CNS(=O)(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1	587918420	QXIKHFWVXMBWEY-UHFFFAOYSA-N	441.936	4.236	30	1	IIEF	
CN1C(=O)N(C)[C@H]2[C@@H]1N=C(SCc1ccc(Cl)cc1)N2/N=C/C=C/c1ccco1	1857755121	ILCIBUSBJCZGCJ-YIGYDUNUSA-N	429.933	4.186	30	1	IIEF	
CC(C)[C@H](O)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]45C[C@@H]4CC[C@]5(C)[C@@H]3CC[C@@]21C	2356438153	UWNPPQITMLRQNJ-DTJPNJBCSA-N	430.629	4.119	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)c(C=CC(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	2356483947	FAUBWJZFUIHBLR-RXVVDRJESA-N	440.492	4.364	30	1	IIEF	
CC(C)C[C@@H](C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1	28458908	SCZJDAUONXBNGD-QGZVFWFLSA-N	440.525	4.005	30	1	IIEF	
C=CCNC(=O)[C@H](N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1)C(Cl)(Cl)Cl	28953210	QEODWBSNZSDZTQ-YOEHRIQHSA-N	440.758	4.326	30	1	IIEF	
O=C1C(Br)=CC(=CNNc2c(Cl)cncc2Cl)C=C1Br	38167009	ZGKCYXCMIZZCOY-UHFFFAOYSA-N	439.922	4.329	30	1	IIEF	
COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@H](OC(C)=O)C2)cc1Cl	38733526	INUHXKDFXPCFGA-GOSISDBHSA-N	446.883	4.190	30	1	IIEF	
N#Cc1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@@H]2Cc2ccccc2)ccc1F	98083415	DIKLLMZRODYYHG-UODIDJSMSA-N	443.522	4.196	30	1	IIEF	
C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cc(F)ccc2OC)(c2ccccc2)CC1	100941909	VTCKMYVOLGVXOP-WBANQOEISA-N	440.515	4.357	30	1	IIEF	
CN(C)Cc1cccc(/N=C(\c2ccccc2)[C@@H]2C(=O)Nc3cc(C(=O)N(C)C)ccc32)c1	169729853	VDNUIDRDCANSTA-CZSVHLHGSA-N	440.547	4.307	30	1	IIEF	
C/C=C(/C)C(=O)O[C@@H](/C=C\C(=O)O[C@@H]1CC[C@@H]2[C@@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C)CC	238775209	QJFFNTSCTSFVHA-JDOGRETFSA-N	446.584	4.465	30	1	IIEF	
Cc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O	587877785	VBTPJNSPWSKYLP-UHFFFAOYSA-N	427.125	4.480	30	1	IIEF	
CC1=C[C@@]2(C=C(Br)C1=O)NCC1(CCOCC1)c1cc(C(F)(F)F)ccc12	962959839	QUOMIBKNXGUSPK-IBGZPJMESA-N	442.275	4.360	30	1	IIEF	
C=C1C[C@H](OC(C)=O)[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1	14921410	WONFHYBZDPWLNC-MPBDTFJISA-N	440.536	4.483	30	1	IIEF	biogenic
CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(F)cc2F)cc1)C(=O)O	29038520	UHSLUGVLSJUOHH-CWVNLOTRSA-N	437.508	4.000	30	1	IIEF	
COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCC[C@H]2CCCCO2)n1	73280871	BBSRCFDOVRUROU-LJQANCHMSA-N	439.516	4.178	30	1	IIEF	
COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccccc2c1=O	103997608	YOVRYKDGKZQDQH-VLBGROSNSA-N	437.492	4.427	30	1	IIEF	
CCCCCC/C(S)=N/CC(=O)NC[C@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	169326591	HRDSTLFKRWABMM-XQSIDRLNSA-N	438.634	4.396	30	1	IIEF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C\c1nc2nc(C#N)c(C#N)nc2[nH]1	587086271	DMDZPKCWUILHFG-SREVYHEPSA-N	435.278	4.127	30	1	IIEF	
N#Cc1nc(Cl)cc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c12	587139938	AVTPLXWUXGDQRJ-UHFFFAOYSA-N	445.838	4.229	30	1	IIEF	
N#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587533077	UBLUBSZESRBHCZ-SANMLTNESA-N	441.508	4.492	30	1	IIEF	
CCOc1ccc([C@@]2(C=O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCC	587596019	MUOAUTUUADCNFJ-WIOPSUGQSA-N	434.444	4.246	30	1	IIEF	
C[C@H](Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl)C(=O)O	587881052	KJBMJDOFUFBJEI-LBPRGKRZSA-N	440.710	4.209	30	1	IIEF	
N#C[C@@H](c1ccc(Cl)c(F)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1	1772580933	VGWUOKNMQVXNLZ-IBGZPJMESA-N	440.885	4.044	30	1	IIEF	
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCCF)c(OC)c2)ccc1O	35050571	BXGRGARBEDORTD-KBXRYBNXSA-N	428.456	4.403	30	1	IIEF	
O=C1C([C@@H]2NCCc3ccccc32)=C(O)C[C@H](c2c(F)cccc2Cl)[C@@H]1n1cncn1	101923685	WXBBPTBNJLNSFC-RTOPAQNCSA-N	438.890	4.067	30	1	IIEF	
Cc1cc(C#N)cc(C)c1Oc1ccnc(SCC(=O)Nc2ccc(C#N)cc2F)n1	473118662	KYYFHDFAIRRKCG-UHFFFAOYSA-N	433.468	4.499	30	1	IIEF	
C(#CCO[C@@H]1CCCCO1)CCCCCc1nc2ccc(CN3CCOCC3)cc2[nH]1	586909805	IULDSKZDUXHOJU-VWLOTQADSA-N	425.573	4.045	30	1	IIEF	
CCCCNC(=O)c1cc(F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587894236	VXHLIQBDXSOERI-UHFFFAOYSA-N	435.326	4.373	30	1	IIEF	
C=C(C)Cn1c(SCC(=O)N2CCCC[C@@H]2C)nc2sc3c(c2c1=O)CCCC3	653718498	MHKCORVSBQYQOJ-HNNXBMFYSA-N	431.627	4.406	30	1	IIEF	
CN(c1ccc(F)c(Cl)c1)c1c(C#N)cnc2ccc(NCCN3CCOCC3)cc12	28604166	WRIDXMIWUUFSOV-UHFFFAOYSA-N	439.922	4.411	30	1	IIEF	
CC(=O)O[C@H]1C[C@]2(C)[C@H](CC[C@@H]3O[C@@]32C)[C@@]2(C[C@@H](c3ccoc3)O[C@H]2OC(C)=O)[C@@H]1C	254193996	VUPLMTRSSLQGTH-JIVKWLMMSA-N	432.513	4.162	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(Br)=C/Br	587874949	KYPYUPUOEXSSMJ-NTMALXAHSA-N	425.935	4.287	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NCc2ccco2)cc1	587884178	HITUIYWOVQMTCZ-UHFFFAOYSA-N	441.314	4.227	30	1	IIEF	
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]43C)[C@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@@H]1[C@H]2C	12670987	CLEXYFLHGFJONT-GMEXJOTPSA-N	425.613	4.181	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C2CN(C(=O)OC(C)(C)C)C2)N1	587760879	MOKJWCCRYJUEKP-FKIZINRSSA-N	438.341	4.098	30	1	IIEF	
NC(=O)c1ccc(NC2=Nc3ccc(Cl)cc3[C@@](C#CC3CC3)(C(F)(F)F)N2)cc1	1857615205	NARSWYZWQIUSIK-FQEVSTJZSA-N	432.833	4.313	30	1	IIEF	
CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]2(C)[C@H]1C(C)=O	2356607251	RYSWMSREKLGMNT-SLFPUUPESA-N	442.552	4.132	30	1	IIEF	
N#Cc1cccc(N2CCN(CCCCCC(=O)N[C@H]3CCCc4ccccc43)CC2)c1	13586556	AQGOMYFVHABIMM-SANMLTNESA-N	430.596	4.434	30	1	IIEF	
N#C[C@H](C(=N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccc3c(c2)OCCO3)c1	169717988	WNHIULXDHKMNEQ-FDDCHVKYSA-N	431.517	4.498	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332138	CFPDVGWJLSHXSL-SYVJQLTCSA-N	445.446	4.489	30	1	IIEF	
N#Cc1cccc(C(=O)Nc2cccc(CN3CCC(C(=O)NC4CCCCC4)CC3)c2)c1	1772625718	KKYZCIGPIFZOPN-UHFFFAOYSA-N	444.579	4.471	30	1	IIEF	
CCC#CCOC(=O)[C@H]1CCCN(C(=O)c2csc(-c3ccccc3OCC)n2)C1	82069683	ZDQSSMSKGOXYSJ-KRWDZBQOSA-N	426.538	4.018	30	1	IIEF	
CC[C@@H](CO)[C@@H](O)C[C@@H](O)[C@H](C)CC[C@H](C)CCC[C@@]1(C)[C@@H](CC)C(=O)C=C[C@]1(C)O	86053226	HDAGCVMZABLHLE-MRLMBEHTSA-N	440.665	4.262	30	1	IIEF	in-man
C=CCN1C(=O)S[C@@H](Cc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)C1=O	587038491	JLQDCHOXISQYIG-NSHDSACASA-N	434.237	4.137	30	1	IIEF	
COC1=C(OC)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O	587813116	TUIIUAJPVZFJDC-WSVYEEACSA-N	432.289	4.067	30	1	IIEF	
N#Cc1ccc(OC(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587891747	NBRGJZLBDRKEFA-UHFFFAOYSA-N	427.209	4.474	30	1	IIEF	
C#CCN1C(=O)[C@@]2(NCCc3c(Cl)cc(Cl)cc32)c2cc(Br)ccc21	963114963	YJTDOAIOXZIRJL-IBGZPJMESA-N	436.136	4.125	30	1	IIEF	
COc1ccc(/C=N/OCC(=O)/N=N\c2c(O)[nH]c3ccc(Br)cc23)cc1	13496536	YOVCULQJHPWAHG-AFNRDLSLSA-N	431.246	4.306	30	1	IIEF	
CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1	82231185	DZWMFPXTJWVGDC-WIQALOOKSA-N	445.512	4.011	30	1	IIEF	
CC1(C)C=CC(=O)[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	96941578	VOKBOMKQXKLQSI-VVRRTDGMSA-N	438.520	4.198	30	1	IIEF	
COC1=C(OC)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2C1=O	587351952	NPOFPFLLUTYYIN-LVXARBLLSA-N	446.430	4.486	30	1	IIEF	
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1OC	587878123	OBATYBWWBGZACZ-UHFFFAOYSA-N	440.710	4.152	30	1	IIEF	
Nc1ccc2c(c1)C(=O)c1cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc1-2	587884939	VSOPNFQOZYXADM-UHFFFAOYSA-N	435.310	4.497	30	1	IIEF	
COc1ccc(C(=O)c2cn(Cc3ccc(C(=O)NO)cc3)c3cc(OC)ccc23)cc1	1772656221	KKWPIIHAEQLTFH-UHFFFAOYSA-N	430.460	4.057	30	1	IIEF	
C=CCS[C@@H]1C[C@@H](c2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O	1857563935	DGCWYYDHGTWITF-QHAWAJNXSA-N	431.579	4.119	30	1	IIEF	
C=C(C)[C@@H]1CC[C@](C)(C=Cc2ccc3c(c2O)[C@@](O)(c2ccccc2)[C@H](OC)C(=O)N3)O1	2356441294	MXZQODLZZPOLIG-KIKDMBQDSA-N	435.520	4.122	30	1	IIEF	
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]2CC[C@@]12O[C@H]1C[C@H](C)CN[C@H]1[C@@H]2C	6202421	CLEXYFLHGFJONT-HWBRJJOBSA-N	425.613	4.181	30	1	IIEF	
C[C@@H]1CCc2ccccc2N1/C(=N\O)c1cccnc1Oc1ccc(-n2cncn2)cc1	72182965	NQTQYNGKQVNWNI-JEYGNYHASA-N	426.480	4.432	30	1	IIEF	
O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccs1)c1cccnc1	143698608	VGDQFKVPSRQWAE-OAQYLSRUSA-N	429.501	4.445	30	1	IIEF	
CO/N=C1/CC[C@H](c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)C1	217872303	KULAGCRXZBSVQY-OSMCOOEVSA-N	430.468	4.215	30	1	IIEF	
O=C(CCCCCNC(=O)c1ccc(-c2ccc(-c3cc(O)cc(O)c3)cc2)cc1)NO	299820489	HIPHQMNXOQHTKH-UHFFFAOYSA-N	434.492	4.227	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(c2ccccc2Br)N1	587676367	GYPDDOMJVROGNJ-BTDLBPIBSA-N	427.111	4.327	30	1	IIEF	
CC(C)c1nn(C)c2c1[C@@]1(CCCC(=O)/C1=C\Nc1ccc(Br)cc1)NCC2	962924154	VQQMMKKZLRDBSV-OEHGHSTBSA-N	443.389	4.396	30	1	IIEF	
Cc1c([C@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C#N)c2n1CCC2	963166149	CMLRUGLVTYMCTF-VLIAUNLRSA-N	437.849	4.149	30	1	IIEF	
CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32CO)[C@@H]2C[C@H](O)C(C(C)=O)=C[C@@]21C	2356804189	XRXUHMYCVQOMET-MAXWFTLSSA-N	446.628	4.446	30	1	IIEF	
CC(C)C/C=C/[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	137575768	VRJOPOAHNDVYID-LGPRQYNISA-N	428.613	4.207	30	1	IIEF	
Cc1nn(Cc2ccc(Cl)cc2)c(Cl)c1/C=C/c1nc2nc(C#N)c(C#N)nc2[nH]1	587086272	DMDZPKCWUILHFG-VOTSOKGWSA-N	435.278	4.127	30	1	IIEF	
Nc1c(Br)cc(F)c(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892977	ITQDIKDQSZMYTH-UHFFFAOYSA-N	448.094	4.327	30	1	IIEF	
N#Cc1ccc(-c2nnc3cncc(OC[C@@H](OC(F)F)c4ccc(F)c(F)c4)n23)cc1	103303143	LHSRVKYAEUESTK-QGZVFWFLSA-N	443.360	4.300	30	1	IIEF	
CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cc(C#N)cc(Br)c2[nH]1	586972285	GQLRWFAGBNJDLY-KRWDZBQOSA-N	429.343	4.308	30	1	IIEF	
C[C@](O)(COc1ccc(OC(F)(F)F)cc1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857612728	FGRFSAMLXHCFBO-KRWDZBQOSA-N	448.319	4.244	30	1	IIEF	
COc1cc(/C=N/O)c(O)c(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)c1	1857743927	MPEYMVNTRWZMSE-RXKZJVHISA-N	448.519	4.374	30	1	IIEF	
C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@]2(C)C[C@H]1OC(=O)C(C)=CC	2356589783	RYCPLJPOJZTHII-WOQKDJSISA-N	432.557	4.434	30	1	IIEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)Cc1cc(C(=O)OC)c(O)c(NC(=O)CO)c1O	2356831157	JMPITXCUYSVFTM-PNUSOMQBSA-N	445.556	4.157	30	1	IIEF	
NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)C2CCCCC2)cc1	29040175	SAHXKHBVGCARMT-UHFFFAOYSA-N	443.551	4.141	30	1	IIEF	
C#CCNC(=O)Nc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587752245	DLSDYHSQBVPDKB-YEJXKQKISA-N	430.321	4.141	30	1	IIEF	
C#CCOc1c(Cl)cc(C=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877477	MLBKRUKSCOMHAP-UHFFFAOYSA-N	434.706	4.182	30	1	IIEF	
CC(C)NC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)o1	587880356	JYHPHPUCYWOCSW-UHFFFAOYSA-N	427.715	4.088	30	1	IIEF	
N#Cc1cccc(C(=O)Nc2cccc3c2CCN3C2CCN(C(=O)C3CCCC3)CC2)c1	1857557104	ZRVSTMYJSMQHAX-UHFFFAOYSA-N	442.563	4.354	30	1	IIEF	
CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)C(C)=C[C@@H]3C=CC[C@@H](C)C1=O	2356629975	WVTWBOYGCFLJLV-UUBPNJISSA-N	447.575	4.339	30	1	IIEF	
CC[C@H](CO)[C@H](O)C[C@@H](O)[C@@H](C)CC[C@@H](C)CCC[C@@]1(C)[C@@H](CC)C(=O)C=C[C@@]1(C)O	14594715	HDAGCVMZABLHLE-FJFKVFANSA-N	440.665	4.262	30	1	IIEF	endogenous,in-man
C=C1C[C@@H](OC(C)=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1	238753203	WONFHYBZDPWLNC-LABMWBDHSA-N	440.536	4.483	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(/C=C2/SC(=S)N(C)C2=O)cc(OC)c1O	587921298	VJWZNXIARSICRH-VCHYOVAHSA-N	445.949	4.294	30	1	IIEF	
C[C@@](O)(C#Cc1ccc(N2CCCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1	1911579533	LTXHYTNFLCOJIH-HSZRJFAPSA-N	430.537	4.017	30	1	IIEF	
CC1=C[C@H](O)[C@H]2[C@](C)(CC[C@H]3C(C)(C)C(=O)C=C[C@]32C)[C@]12Cc1c(c(C)c(C)oc1=O)O2	2356549979	AEGIBONSXCYUQG-BBJXLXRTSA-N	438.564	4.455	30	1	IIEF	
C=C(c1ccc(OCCCCCc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758402	KQZLIJXFHUULGQ-ARNLJNQMSA-N	437.536	4.255	30	1	IIEF	
C=C(C)[C@H](O)CC[C@@]1(C)CC=C(COC)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C	95913718	CZICNTPMRXWHHG-ZSYSCPHNSA-N	446.584	4.490	30	1	IIEF	biogenic,in-vitro
N#C/N=C1\N(CCCCCCCOc2ccc(Cl)cc2)C(=O)CN1c1ccncc1	100013770	ALHVWDFFJBVWSL-XTCLZLMSSA-N	425.920	4.250	30	1	IIEF	
CCCc1[nH]nc2c1[C@H](c1ccc(OC)c(CSC3=NCCS3)c1)[C@@H](C#N)C(=N)O2	169691038	IQJOJBWASQLVFF-RHSMWYFYSA-N	441.582	4.348	30	1	IIEF	
N#Cc1cc(Cl)c2[nH]c([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2c1	587169693	HTXBLOKUIGUNLL-IBGZPJMESA-N	440.887	4.295	30	1	IIEF	
COc1ccc([C@]2(c3c(N)sc4c3CCC4)CC(=O)c3cc(C)cc(N)c3O2)c(C#N)c1	587414577	NBWQBYFNXCBAPO-VWLOTQADSA-N	445.544	4.499	30	1	IIEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=CC(=O)/C(=N/CCS(=O)(=O)O)C=C1O	621430870	CYRFTCAOMLRHNG-JQPMOSJOSA-N	435.586	4.455	30	1	IIEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@]4(OC)[C@@H](C(=O)O[C@@H](C)[C@H]4C)[C@H]3C2=CO1	2356454773	XGXRGYADYVZCTF-TWXUOONOSA-N	448.943	4.408	30	1	IIEF	
CC(C)=C1C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@]3(C)[C@H]21	8021660	KUGHZFRNBBLZAG-KCWPFWIISA-N	426.516	4.255	30	1	IIEF	
CC[C@@H](C)[C@H](C[C@@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	29545071	QNFZZYTZOCVPOY-SZOBAZRNSA-N	443.609	4.488	30	1	IIEF	
C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccccc2)=C(c2ccc(/C(N)=N/O)cc2)O1	64437219	UDZSKTJPIHSVDI-VWLOTQADSA-N	448.544	4.345	30	1	IIEF	
COc1ccc(C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S(=O)(=O)Cc2ccccc2)cc1	73293597	WUGPNCQWDOXCIA-PXLXIMEGSA-N	437.473	4.442	30	1	IIEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1	104071291	QIVHPRCUJMKJMJ-ODUYVQIQSA-N	435.904	4.442	30	1	IIEF	
COc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@](O)(Cc4ccccc4)C3)cc2)cc1	169341062	SNEGITRPAUGKIL-MUUNZHRXSA-N	425.528	4.305	30	1	IIEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]12C(=O)Nc1c2cc(F)c(F)c1[N+](=O)[O-]	963188884	BGZUVPIDBIEZFU-CYFREDJKSA-N	446.413	4.192	30	1	IIEF	
CCCCCCC[C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)N(C(=O)OC(C)(C)C)[C@@H]1O	1857617058	QYTVAVMVEQCJLV-UYAOXDASSA-N	440.606	4.447	30	1	IIEF	
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5oc(C(N)=O)cc45)CC3)c2c1	13582549	WVUXEQNDACAHHK-UHFFFAOYSA-N	441.535	4.030	30	1	IIEF	
CCOC(=O)c1cnc2c3c(-c4ccccc4)cc(C(F)(F)F)c(C#N)c3nn2c1N	28948309	LFBBMZDTDAIFTO-UHFFFAOYSA-N	425.370	4.199	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@@]2(O)CC[C@@]3(C)[C@@H](CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O	100829576	JFVYPWSFDLYZKB-LUYBMTTHSA-N	435.564	4.162	30	1	IIEF	endogenous,in-man
C=C(Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N1CC(F)(F)C1	220428428	NJANTQSBIXWORN-UHFFFAOYSA-N	440.294	4.016	30	1	IIEF	
C=C1[C@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23C(=O)CC[C@@H](C)C[C@H](C)C/C=C/[C@@H]3[C@H]1O	238747605	PTFNSBGUGCYQFN-NWKGAVBNSA-N	435.608	4.485	30	1	IIEF	
C=CCc1cccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12	586950774	CSXORQKXLCFESG-UHFFFAOYSA-N	432.343	4.162	30	1	IIEF	
CC(C)(C)C(=O)Nc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cnc1C#N	587580199	RMZDQUNYFCBWEB-REWPJTCUSA-N	443.459	4.346	30	1	IIEF	
COc1ccccc1Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887415	MTFAFODXOWPNAX-UHFFFAOYSA-N	441.318	4.246	30	1	IIEF	
CCOCC(=O)N[C@H]1CCc2c(-c3noc(-c4ccc(OC(C)C)c(C#N)c4)n3)cccc21	1772569918	UJRWHFFPFIDBQR-NRFANRHFSA-N	446.507	4.202	30	1	IIEF	
CCCSc1nc(N/N=C(\C)c2ccccc2O)c2nnn(Cc3ccc(O)cc3)c2n1	1772655678	QXGYPDGKRSDYIN-AFUMVMLFSA-N	449.540	4.019	30	1	IIEF	
CC(=NO)[C@@]1(N2C=CC=CC2)[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356866217	WOCJFLBMQBYVID-ROLKCJPYSA-N	426.601	4.255	30	1	IIEF	
COc1cccc(Nc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)c1	4238339	TUAREQMJESWARL-UHFFFAOYSA-N	432.871	4.173	30	1	IIEF	
C=C(C)CN1CC[C@]23c4c5ccc(OC)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5	26727660	ILJDFKSSKHJSNQ-NVSKSXHLSA-N	428.532	4.042	30	1	IIEF	
CC(=O)OC[C@H](C)c1c(O)c(OC(C)=O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@@]12C	34609641	KSHBYAFCTIHCOD-APXPCNQMSA-N	446.496	4.166	30	1	IIEF	biogenic
N#Cc1cc(-c2ccnc(Nc3cnn(C[C@H]4CCOC4)c3)c2)ccc1OC1CCOCC1	146500516	XXSJUYSLBGBRGF-GOSISDBHSA-N	445.523	4.155	30	1	IIEF	
C=C1CN(C)CCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21	169345221	AEKJPCHGTMQXDQ-UHFFFAOYSA-N	448.958	4.478	30	1	IIEF	
CCNc1nc2cc(Cl)c(C#CCCN3C(=O)c4ccccc4C3=O)cc2nc1NCC	200494120	CGWOZMMSVNHWGU-UHFFFAOYSA-N	447.926	4.185	30	1	IIEF	
CCOC(=O)[C@@H](C)Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587881927	GJXAWYIMMHYYRO-OAHLLOKOSA-N	434.319	4.034	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O[C@H](C(=O)OCC)c1ccccc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21	653913917	SIJOMZBSBXQMFT-JDNSYMQVSA-N	426.509	4.062	30	1	IIEF	
Cc1ccc([C@@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1F	962630312	JSNIDUMBLYSLSE-SUMWQHHRSA-N	437.311	4.438	30	1	IIEF	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356734738	NIJDYRWVCFKWIL-GVOKVMFXSA-N	445.556	4.297	30	1	IIEF	
N#Cc1cnc2ccc(NCCN3CCOCC3)cc2c1Oc1ccc(F)c(Cl)c1	28604183	YZVMGHDYPOFPBH-UHFFFAOYSA-N	426.879	4.435	30	1	IIEF	
N#Cc1ccnc(N2CCC(N[C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)n1	72103471	MKYKBFDSLDCIBN-OAQYLSRUSA-N	438.457	4.110	30	1	IIEF	
O=C1C([C@H]2NCCc3ccccc32)=C(O)C[C@H](c2c(F)cccc2Cl)[C@@H]1n1cncn1	101923682	WXBBPTBNJLNSFC-YDFBLROQSA-N	438.890	4.067	30	1	IIEF	
CC(C)CNC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)o1	587880129	DUGUAMWBCBJZMS-UHFFFAOYSA-N	441.742	4.336	30	1	IIEF	
N#CC(Cc1ccc(C(F)(F)F)cc1)(Cc1ccc(C(F)(F)F)cc1)C(=O)NCCN	1857564780	JIUNSFKMNZSRRV-UHFFFAOYSA-N	443.391	4.094	30	1	IIEF	
C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(=NCc3ccccc3)[nH]1)CCCC2	1857602872	RKCSJJATGAWCBK-UHFFFAOYSA-N	435.531	4.213	30	1	IIEF	
CC(C)[C@@](C#N)(CCCN1CCN(CCOc2ccc(C#N)cc2)CC1)c1ccccc1	22927284	AIUHTXFROGPELY-MHZLTWQESA-N	430.596	4.452	30	1	IIEF	
CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCF)c2)C1=O	64527853	GABMJOBOOPAAAJ-HSZRJFAPSA-N	429.442	4.019	30	1	IIEF	
C=C[C@@]1(C)CC[C@H](/C=C/C=C/C(C)(C)O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O)C[C@@H]1C(=C)C	238751697	LYLYVDNCRXWQPN-FUYNWLBVSA-N	448.600	4.089	30	1	IIEF	
FC(F)(F)c1cc(OCC#Cc2ccc3ccncc3c2)ccc1CN1CCNCC1	299841016	XKGCPTUAWPCZNG-UHFFFAOYSA-N	425.454	4.089	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NC2CCCCC2)nc1	587887225	GEJQRVKMWVIKTM-UHFFFAOYSA-N	444.362	4.161	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)NCCc1ccccc1	587918152	DAWZVHSWHZOSSP-UHFFFAOYSA-N	425.937	4.269	30	1	IIEF	
CCCCCCCCOC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O	1911582940	OOZSPRSLEXGAGZ-UHFFFAOYSA-N	443.563	4.402	30	1	IIEF	
CCC=CC=C(C)C[C@H](C)C=C(C)C=CC[C@H](C)C(=O)C(=O)C1=C(N)O[C@H]2CC(=O)O[C@H]12	2356721253	ZEPCBSVEBNPRGO-GBWYYYKWSA-N	441.568	4.477	30	1	IIEF	
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]43C)[C@H]2CC[C@]12O[C@@H]1C[C@@H](C)CN[C@H]1[C@H]2C	12671006	CLEXYFLHGFJONT-NVXCAWRVSA-N	425.613	4.181	30	1	IIEF	
CC[C@H]1C(=O)N(CCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1	38148616	WOCYCYVDERBJIY-RBGNBHCBSA-N	425.920	4.249	30	1	IIEF	
O=C(/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NCc2ccccc2)cc1)NO	169311370	LFIZPHSOLDRAPD-UXZSZYKQSA-N	441.531	4.466	30	1	IIEF	
COC1CCC2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1[C@]21N=C(N)N(C)O1	169700331	UUXWNRAWHSOACD-VZYOYLOZSA-N	436.943	4.355	30	1	IIEF	
Fc1cc(C(F)(F)F)c2[nH]c(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)nc2c1	587113295	PBCWATGSCCFSQE-UHFFFAOYSA-N	430.287	4.441	30	1	IIEF	
C=CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCCC)c3F)C2)cc1	1772617456	VTHBVRRVPKUPCN-FXAWDEMLSA-N	426.536	4.106	30	1	IIEF	
C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C	22450934	GWFIDOKEVUDHAB-YZIHRLCOSA-N	435.612	4.457	30	1	IIEF	
CCN1CCN(C2=C(Nc3ccc(Cl)c(Cl)c3)C(=O)c3ccccc3C2=O)CC1	169303929	RAUSSAVQSBSYPU-UHFFFAOYSA-N	430.335	4.334	30	1	IIEF	
COc1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(NC(=O)C(C)(C)C)c1	587889704	USVPUOGXCCDJSD-UHFFFAOYSA-N	448.350	4.092	30	1	IIEF	
Cc1nc(SCC(=O)O)ncc1[C@@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963201446	GOFWECHMTBVBCG-WIOPSUGQSA-N	444.560	4.348	30	1	IIEF	
COc1cc2c(cc1OC)CN(CC#C/C(C)=C/COc1ccc3ccc(=O)oc3c1)CC2	1772622808	YRIZGCJXUJXLAW-YBFXNURJSA-N	445.515	4.197	30	1	IIEF	
COC(=O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1c[nH]c4ccc(C#N)cc14)[C@@H]23	1857744543	BLVOOFLRSARDBT-UNMCOINBSA-N	434.584	4.058	30	1	IIEF	
CC1(C)Cc2c(C#N)c(SCCc3ccccc3F)nc(N3CCOCC3)c2CO1	219428101	FYNMBCYGVHWDCL-UHFFFAOYSA-N	427.545	4.115	30	1	IIEF	
CCOC(=O)C[C@@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587570547	JITAZOQLORCJMB-DHLKQENFSA-N	429.428	4.074	30	1	IIEF	
N/C(=N/S(=O)(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)Nc1ccc(Cl)cc1	5579365	MYQLXLGLKAOCDH-UHFFFAOYSA-N	445.772	4.493	30	1	IIEF	
CC[C@H](C)[C@@H](C[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	29549690	ISTKWBSLHGAZTL-ZIPUMODLSA-N	429.582	4.098	30	1	IIEF	
CC(=O)O[C@H]1C[C@]2(C)[C@H](CC[C@@H]3O[C@@]32C)[C@@]2(C[C@@H](c3ccoc3)O[C@@H]2OC(C)=O)[C@@H]1C	31872271	VUPLMTRSSLQGTH-ICPOOEDTSA-N	432.513	4.162	30	1	IIEF	
O=C(O)c1cc(Br)cc(C(=O)/C=C/c2cc3c(cc2Cl)OCO3)c1O	66101447	IXVWHLUCNRKZMS-OWOJBTEDSA-N	425.618	4.131	30	1	IIEF	
Cc1ccc(C(=O)/C=C/c2ccc(/C=C3/SC(=S)N(CC(=O)O)C3=O)cc2)c(C)c1	66259548	ZMYWHFYPECDARO-NTPQCHGPSA-N	437.542	4.485	30	1	IIEF	
C=CCC(C)(C)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1	587954514	YIQASZLMIKSXTG-UHFFFAOYSA-N	431.584	4.416	30	1	IIEF	
CCC=CCC=CC[C@]1(O)C=C(Cl)C(=O)[C@H]1[C@H](C=CCCCC(=O)OC)OC(C)=O	2356391283	NIDLGDABFKVBNX-WPYKKVEZSA-N	438.948	4.173	30	1	IIEF	
COc1ccc(S(=O)(=O)Nc2cccc(C(=O)/C=C/c3ccc(O)c(OC)c3)c2)cc1	40872800	DVOZJQBEQIQONU-WUXMJOGZSA-N	439.489	4.106	30	1	IIEF	
Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nccnc3c2)n1	72177257	UFKUWNXTBACUNF-UHFFFAOYSA-N	445.486	4.374	30	1	IIEF	
N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccc4c(c2)OCO4)[C@@H](CO)N3)cc1	95877691	CHHUVIUHUIVLLM-GNMGOMLTSA-N	439.515	4.304	30	1	IIEF	
O=C1/C(=N\N=C\c2coc3ccccc3c2=O)c2ccccc2N1Cc1ccc(F)cc1	1857537506	GCGXZIPARZOVGC-YAMSDLRVSA-N	425.419	4.302	30	1	IIEF	
C=CCc1cc2c(c(CC=C)c1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	84634295	LVXPRJWJIYBWTF-QNJCZANYSA-N	429.582	4.151	30	1	IIEF	
CC(=O)N(C1=C(Cl)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)c2ccccc2C1=O)C1CC1	587382275	OGSQGTAPUXDCGW-DEOSSOPVSA-N	436.895	4.096	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c[nH]c2ncc(Br)cc12	587888282	FDNGVJTUKIFSCJ-UHFFFAOYSA-N	437.124	4.343	30	1	IIEF	
Cc1c(F)ccc2c1[C@@]1(NCC2)/C(=C/NCc2ccc(C(=O)O)cc2)C(=O)c2ccccc21	962090104	IWDVXNVJWBNNBL-CFLOSXJVSA-N	442.490	4.092	30	1	IIEF	
COc1cccc2cc3c(nc12)[C@](CCC1OCCCO1)(c1cccc(C#N)c1)NCC3	963062826	XQPSIFDRJGBDME-SANMLTNESA-N	429.520	4.048	30	1	IIEF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(NCc2ccc(F)cc2)=CC(=O)C[C@H]1C	1772583937	WYVLRVPIYDSTEY-SPSFWMDKSA-N	445.874	4.093	30	1	IIEF	
CC(C)=CC(=O)O[C@@H]1C=C[C@](C)(CC=CC(C)(C)O)CC=C(C(=O)O)CC[C@H]2O[C@@]12C	2356351424	XDIQXYAYOHAXSB-OUYJLQGDSA-N	432.557	4.497	30	1	IIEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C=C[C@H](CC)OC(=O)C(C)=CC)[C@H]2C)[C@H](O)C1=O	2356494667	MAHUUZUJVGCQBM-LBLPMCFMSA-N	446.584	4.321	30	1	IIEF	
C=C([C@@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C[C@H]1OC(=O)/C(C)=C\C	14968274	RYCPLJPOJZTHII-TWIFTSAGSA-N	432.557	4.434	30	1	IIEF	
COc1ccc(-c2onc(C)c2C(=O)/N=C(\N)NCc2cc(Cl)cc(Cl)c2)cc1	95571622	ZBYXIMHCDQIMOK-UHFFFAOYSA-N	433.295	4.210	30	1	IIEF	
N#Cc1ccc(F)c(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1	96173137	KJPQDADAUUVLKI-UHFFFAOYSA-N	429.499	4.050	30	1	IIEF	
CN(C)C(=O)c1ccc2c(c1)[C@](CCc1ccc(F)cc1)(c1ccc(C#N)cc1)NCC2	962926091	STJAAYPJZUBRIE-MHZLTWQESA-N	427.523	4.421	30	1	IIEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCC[C@H](C)C3)cc2)nc1C	1857564801	OUFFIQNAECWJJW-KDDXFAOSSA-N	442.633	4.216	30	1	IIEF	
O=c1nc2n(-c3ccccc3)c3ccccc3nc-2c(=O)n1CCCCCCCCS	26168068	ABKZJMPWSRDTBM-UHFFFAOYSA-N	434.565	4.318	30	1	IIEF	
CC1(C)C=Cc2c(O)c3c(c([C@H](O)[C@H]4OC4(C)C)c2O1)O[C@H](c1ccc(O)cc1)CC3=O	59776615	XEUUWHJBYVEMMA-ITSWEJNFSA-N	438.476	4.199	30	1	IIEF	biogenic
C=CC[C@]1([C@H](C)[C@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2)C[C@@H](OC)C=CC1=O	105366169	ACAKNZGFODMHDA-TWSAJYAVSA-N	432.513	4.059	30	1	IIEF	
Cc1c(I)cnn1[C@H](C)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587183035	UOJUFZHYQUNCFX-MRVPVSSYSA-N	445.186	4.172	30	1	IIEF	
C[C@H]1C[C@H](O)[C@]2(OC1=O)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356504782	FPDVRKAPLKDJHR-VIZVPDBISA-N	440.580	4.196	30	1	IIEF	
C=C1C[C@H]2O[C@@H]([C@@H]3[C@H](C(C)C)CC[C@](C)(OC(C)=O)[C@H]23)[C@@](C)(OC(C)=O)CC[C@H]1OC	2356823793	GOUURDSOZVLBEG-UQYCYWIUSA-N	436.589	4.451	30	1	IIEF	
C=CCN1C[C@@H]2c3[nH]c4ccc(OC)cc4c3C[C@H]1CN2Cc1ccc(OC)cc1OC	40428668	ZLCBBAFQSVPHMJ-MHECFPHRSA-N	433.552	4.163	30	1	IIEF	
COc1cc(/N=C(\O)c2csc([C@@H](O)CCc3ccccc3)n2)cc(OC)c1OC	82083443	BCLMYWSGCSJADP-KRWDZBQOSA-N	428.510	4.471	30	1	IIEF	
CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)c2cccc(F)c2)[C@H]1CO	95877496	MMQJLYISROMUJY-DFCKQENNSA-N	441.506	4.378	30	1	IIEF	
C/C=C/[C@H](OC(C)=O)[C@](C)(O)[C@H]1CC[C@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]12C	142538188	IZVFLWXSSIJELF-KRLJQTRCSA-N	442.596	4.284	30	1	IIEF	
CC1(C)CC(=O)C2=C(C1)N=C1NNC=C1[C@H]2c1cccc(Oc2nc3ccccc3[nH]2)c1	204758329	NNZRYGISYKGSCW-OAQYLSRUSA-N	425.492	4.486	30	1	IIEF	
C#CCNC(=O)Nc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587752244	DLSDYHSQBVPDKB-LRTDBIEQSA-N	430.321	4.141	30	1	IIEF	
COc1ccnc(-n2cccc2[C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C#N	587756152	RBVUKPXKDNVICK-FKIZINRSSA-N	441.304	4.278	30	1	IIEF	
COc1ccc2c(c1OC)[C@]1(C(NC(C)C)=C(Cl)C(=O)c3ccccc31)N(C)[C@H](C)C2	962627967	NSJIOQYEAXBCIN-SGANQWHYSA-N	440.971	4.469	30	1	IIEF	
COc1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1	1772614069	BEGWNCVXBUTKTB-UHFFFAOYSA-N	443.529	4.228	30	1	IIEF	
CS(=O)(=O)c1cc(C#N)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)[C@@H](CC(=O)O)CC1	36190274	AZOCOBMVJZZNML-CQSZACIVSA-N	442.924	4.123	30	1	IIEF	
CC(=O)O[C@H]1C[C@]2(C)[C@@H](CC[C@@H]3O[C@@]32C)[C@@]2(C[C@@H](c3ccoc3)O[C@H]2OC(C)=O)[C@@H]1C	254193999	VUPLMTRSSLQGTH-QZIUQNEYSA-N	432.513	4.162	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2ccnc(S)n2)cc1	587896489	NTKQRYWLJRJWOP-UHFFFAOYSA-N	428.344	4.450	30	1	IIEF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(CCC#N)c1ccccc1F	963148288	PPYUYUMRZOXLEB-KKSFZXQISA-N	431.489	4.076	30	1	IIEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]12C(=O)Nc1c2cc(F)c(F)c1[N+](=O)[O-]	963188885	BGZUVPIDBIEZFU-DVECYGJZSA-N	446.413	4.192	30	1	IIEF	
CCC(=O)O[C@H]1[C@H]2[C@H]3O[C@@]3(C)CC[C@H]3[C@@H](C=C(C)C(=O)[C@@]2(OC(C)=O)C[C@H]1C)C3(C)C	2356553843	FJUTYVOFDSVDGI-GQMRRKMMSA-N	432.557	4.005	30	1	IIEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@H](C=CC[C@@H](C)C[C@@H](C)C=C[C@H]3O)[C@H]1O	2356621496	CZWPJPMFISENGB-XUPGOAJCSA-N	435.608	4.052	30	1	IIEF	
CCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@H](O)CC(=O)N[C@H]1C[C@](C)(CC)OC1=O	2356715444	XBYCOGZPIJDSKX-ZWCDFLAXSA-N	435.605	4.358	30	1	IIEF	
COC1=C[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)[C@H](C)[C@H](c2ccccc2)CC1=O	36381759	FRUIFADQDPPQBP-ZPZUNKDASA-N	446.591	4.306	30	3	IIEF	
CC(C)c1ccccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1	45259158	ICUVCOAXOLUVPJ-UHFFFAOYSA-N	426.524	4.483	30	1	IIEF	
O/N=C(/c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1)N1CCN(c2ccccc2)CC1	72182793	POEAEUVOMJVMIP-SLMZUGIISA-N	446.404	4.388	30	1	IIEF	
Cn1ccnc1SCC(=O)Nc1cc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)ccc1Cl	586963287	GSSPLBJARJJFAH-UHFFFAOYSA-N	447.911	4.091	30	1	IIEF	
COc1ccc([C@@H]2NCCS2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587899131	SRRIYUBPZOQLPA-OAQYLSRUSA-N	435.376	4.047	30	1	IIEF	
COc1ccc(-c2nc(C(=O)NCCCCCC(=O)NO)cc3c2[nH]c2ccccc23)cc1	653785954	WWNXYYMPFHRGRH-UHFFFAOYSA-N	446.507	4.187	30	1	IIEF	
COc1cc([C@@]2(C)NC3(CC3)Cc3ccc(Br)cc32)ccc1OC[C@H]1CO1	961613899	IGVZDVAKRVSDBT-DYESRHJHSA-N	430.342	4.177	30	1	IIEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C=C[C@H](CC)OC(=O)C(C)=CC)[C@H]2C)[C@H](O)[C@@H]1O	2356743297	RBNZUDGNUIATAX-SVGHNRRYSA-N	448.600	4.113	30	1	IIEF	
NC(N)=NCCC[C@H](NCc1ccc2ccccc2c1)C(=O)Nc1ccc2ccccc2c1	13440195	LPIIJPUTCIWQJL-VWLOTQADSA-N	439.563	4.144	30	1	IIEF	
C=CCN1C[C@H]2N(Cc3ccc(OC)cc3OC)C[C@@H]1CC[C@]21Cc2ccccc2CO1	40953949	FZPKMCRWIWTZRY-RNJDCESWSA-N	434.580	4.050	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC=C(C)[C@@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	253683177	LIXVTMWBYCIOIH-KAMKBFFCSA-N	438.564	4.098	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cc1[N+](=O)[O-])CCN(C(=O)C(F)(F)F)C2	587912631	MCFIAEMVTYIBIM-UHFFFAOYSA-N	438.789	4.104	30	1	IIEF	
CCCC(=O)c1c(O)cc(O)c2c1O[C@@]1(C(C)C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@@H]21	2356347231	LOBAYPYZIMPKOJ-CJAUYULYSA-N	442.508	4.397	30	1	IIEF	
CC(C)CC=C[C@@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356588289	OCRDPCHFPJSJIE-FPJJOYKDSA-N	430.629	4.287	30	1	IIEF	
C[C@@](O)(c1[nH]c2cc(C(F)(F)F)c(C#N)cc2c1I)C(F)(F)F	28818447	IZPNMVPNQLMWBB-LLVKDONJSA-N	448.104	4.433	30	1	IIEF	
C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1	40976889	XKUBNAAIQKZMCV-BJMVGYQFSA-N	446.297	4.456	30	1	IIEF	
C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C(C)=O)[C@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13	118916784	CSOBXDYXHKEOPC-MQDYQYEKSA-N	428.661	4.381	30	1	IIEF	
C=C(C)[C@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)/C=C\C[C@@H](C)OC(=O)/C(C)=C\C)[C@@H]2C)[C@@H](O)[C@H]1O	238747365	LEVRLHOYJMXLQN-MEDQDAFESA-N	448.600	4.113	30	1	IIEF	
CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc([S@](C)=O)cc1	29546500	SWKPWBLFIBHSQU-XDBZFTIUSA-N	430.624	4.346	30	1	IIEF	
C#CCOc1c(OC)cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC	34853310	CVYOHOFSMHPXTO-GFULKKFKSA-N	438.476	4.037	30	1	IIEF	
CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N\c1cccc(C(C)=O)c1	96910659	FUUQPXSMJUFRDL-YVOCRCSPSA-N	438.505	4.065	30	1	IIEF	
COC(=O)c1cccc(CN2C(=O)/C(=C/C(=O)c3cccnc3)c3c(Cl)cccc32)c1	101412734	XXYMMURTNXWEKQ-LDADJPATSA-N	432.863	4.335	30	1	IIEF	
C[C@H](N[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)[C@@H](C#N)C1)C1CC1	221885845	YPQOKSCPCUXNNO-JHGZYIKQSA-N	444.942	4.140	30	1	IIEF	
N#Cc1nc(Cl)cc2[nH]c(-c3ccc(Cn4cc([N+](=O)[O-])c(C(F)(F)F)n4)cc3)nc12	587117588	FRIJUEKZFBOFFE-UHFFFAOYSA-N	447.764	4.322	30	1	IIEF	
CC(=O)c1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2oc1=O	587884059	CDKHVLQOTSKZRX-UHFFFAOYSA-N	428.271	4.013	30	1	IIEF	
CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3cccs3)S2)S[C@]1(C)c1ccccc1	1857650967	BTDUKJLCNRANHO-ILCZHQDMSA-N	428.564	4.047	30	1	IIEF	
CC(=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O)CC[C@@H](O)C(C)(C)O	2356717727	WITPWPNGSBUCIY-HSZRJFAPSA-N	426.509	4.100	30	1	IIEF	
N#Cc1cccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)CCc3ccccc3)on2)c1	61926645	NYNKJZZRDUAAQO-QFIPXVFZSA-N	428.492	4.485	30	3	IIEF	
COc1ccccc1-c1ccc(-c2ccc(Oc3ccccc3)cc2)n1CC(=O)N=C(N)N	29039676	ZDNVQEQIIODDSY-UHFFFAOYSA-N	440.503	4.423	30	1	IIEF	
N#Cc1cccc(C(=O)Nc2cccc(Nc3cc4c(O)n[nH]c(=O)c4cc3Cl)c2)c1	73169426	DOSASLICLCWVOI-UHFFFAOYSA-N	431.839	4.150	30	1	IIEF	
COc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4OC)c3c2N)cc1	95597389	GIVNBJSBVNASSJ-UHFFFAOYSA-N	430.489	4.248	30	1	IIEF	
COC(=O)[C@H](CCCB1O[C@@]2(C)CC[C@H]3C[C@@]2(O1)C3(C)C)NC(=O)OCc1ccccc1	170026887	KHIWPYCRQRGVSL-CVKIWWORSA-N	443.349	4.107	30	1	IIEF	
COc1cc2c(C=O)c(C)n(C)c2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587886700	PMMRGLKVMQQTBR-UHFFFAOYSA-N	443.330	4.325	30	1	IIEF	
Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c(F)c1Br	587893443	TZWKYZXMHAKXNZ-UHFFFAOYSA-N	448.094	4.327	30	1	IIEF	
CC(C)=CC(=O)O[C@@H]1C=C[C@](C)(CC=CC(C)(C)O)CC=C(C(=O)O)CC[C@@H]2O[C@]21C	2356351423	XDIQXYAYOHAXSB-GRADPPADSA-N	432.557	4.497	30	1	IIEF	
COc1ccc(OC)c(C#Cc2ccc(OC)c(C(=O)NCCc3ccc(F)cc3)c2)c1	1662725	CUCVNURZABUGNU-UHFFFAOYSA-N	433.479	4.224	30	1	IIEF	
CCOC(=O)C[C@]1(c2cccc(C#N)c2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587734759	SXTRNJCHFSWVFC-YEJXKQKISA-N	431.305	4.191	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c([C@@]2(CC#N)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587793203	QRRNRNZDIVEPAW-FIKIJFGZSA-N	448.336	4.401	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CSCCO)c(F)c1	587894152	BPKOXSHXKJTIEV-UHFFFAOYSA-N	426.340	4.068	30	1	IIEF	
CC1=C[C@@H]2[C@H](C[C@@H](O)C(C)=C[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C	1857757983	CFYWNBRDPIDKMB-LQIXNOQHSA-N	438.564	4.098	30	1	IIEF	
COc1cc(C/N=C(\O)Nc2nc([C@@H](N)C3CCCCC3)cs2)cc(OC)c1OC	82083567	QHMACKQYWPECLT-SFHVURJKSA-N	434.562	4.275	30	3	IIEF	
O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21	95877845	HAEFDHOOLNZLJH-ZSQFBXSQSA-N	444.481	4.354	30	1	IIEF	
N#Cc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1	143074943	UQBSUHCXSGIKND-UHFFFAOYSA-N	437.407	4.362	30	1	IIEF	
O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c1	587879471	FGKSTTGCRABJLD-UHFFFAOYSA-N	425.109	4.279	30	1	IIEF	
COc1ccc2c(c1OC)[C@@](CC(=O)C(F)(F)F)(C(F)(F)C(F)(F)F)N(C)[C@@H](C)C2	962630559	NNJNHNFVPYUBHA-VFZGTOFNSA-N	449.338	4.495	30	1	IIEF	
N#C[C@H](F)[C@]1(c2ccc(Cl)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962696005	JSSAXHAYIIGKAA-SOLBZPMBSA-N	430.760	4.202	30	1	IIEF	
N#CC1(NC(=O)[C@H](Cc2c[nH]c3ccccc23)N[C@H](c2ccccc2)C(F)(F)F)CC1	1857577086	RNJSOOXYHVOLCF-VQTJNVASSA-N	426.442	4.145	30	1	IIEF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](C)C#N)cc21	1857584089	ZVAUZDNOLYJEGD-LJQANCHMSA-N	438.531	4.230	30	1	IIEF	
COC(=O)N(O)[C@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1	28094979	CKQXIUFNWJAPTG-OAHLLOKOSA-N	425.872	4.399	30	1	IIEF	
C=CCN1[C@H]2CC[C@H]1[C@H]1CC[C@H]2N1[C@H](c1ccc(C(=O)N(C)C)cc1)c1cccc(O)c1	103149606	UPBJMUAOAAEUPW-FZPKUJNRSA-N	431.580	4.049	30	1	IIEF	
C(#CCO[C@H]1CCCCO1)CCCCCc1nc2ccc(CN3CCOCC3)cc2[nH]1	586909804	IULDSKZDUXHOJU-RUZDIDTESA-N	425.573	4.045	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)nc2-c2ccc(C#N)cc2)N1	587761345	ARHYVXINGYKWIF-GTJPDFRWSA-N	425.305	4.484	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(C(=O)NC2CCCCC2)c1	587888954	TZYKXYDADTZFRP-UHFFFAOYSA-N	444.362	4.161	30	1	IIEF	
Nc1c(F)cc(Br)c(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892363	QTYKHIGAPQTNEK-UHFFFAOYSA-N	448.094	4.327	30	1	IIEF	
COc1cccc(CC[C@]2(c3ccccc3C#N)N[C@H](C(=O)O)Cc3cccc(F)c32)c1	962897362	MPJNGIYSZISMHG-JYFHCDHNSA-N	430.479	4.181	30	1	IIEF	
CC1(C)[C@H]2CC(=O)[C@]3(C)[C@H](CC[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]543)[C@]2(C)CC[C@H]1O	2356680004	PHTAMFNWUKAAAC-OYJIOBESSA-N	442.552	4.214	30	1	IIEF	
CC[C@@H](C)[C@H](S)C[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	29549296	GCAAQVSJZSXZDY-JCXROGDPSA-N	429.582	4.098	30	1	IIEF	
Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)/N=C(\O)NCc2ccccc2)cc1	35827629	YWXGCJWOIADHPX-UHFFFAOYSA-N	440.481	4.039	30	1	IIEF	
CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2C)c(Cl)c1	66100616	OQPPHJGTBMKOQK-KIBLKLHPSA-N	426.864	4.437	30	1	IIEF	
O=C1CS/C(=N\N=C2[C@@H]3CCC[C@@H]2[C@@H](c2ccc(F)cc2)N[C@@H]3c2ccc(F)cc2)N1	169298319	ZRTBGLIUWKKFMV-VURPSTOHSA-N	440.519	4.342	30	1	IIEF	
CCOc1cc2oc(=O)c(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2cc1Br	586999058	UCWSZVNCUHDGES-UHFFFAOYSA-N	435.237	4.241	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2c1C(=O)c1ccccc1C2=O	587888379	LSEJPQOURHWFNN-UHFFFAOYSA-N	448.305	4.479	30	1	IIEF	
CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(OCCCCCC(=O)NO)cc3)n2)cc1	1857537404	MAVWGMQNCQUOBZ-UHFFFAOYSA-N	449.511	4.290	30	1	IIEF	
Cc1ccc(C#N)cc1S(=O)(=O)N[C@@H]1CCN(Cc2ccc(-c3ccccc3)cc2)C1	1857652350	DOXZBGAFRVXDBN-XMMPIXPASA-N	431.561	4.087	30	1	IIEF	
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3ccc(/C=N/Nc4ccccc4)cc3oc2c1	33960996	IMRMRURESUSYLF-DHRITJCHSA-N	430.416	4.243	30	1	IIEF	
CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C/[C@H](CCC(=O)OC)OC(C)=O	38941186	QXSYLWTUKSQQCP-NQMNMNILSA-N	446.540	4.321	30	1	IIEF	
COC(=O)[C@@H]1[C@@H](c2ccc(CNc3nccc(C)c3NC(=O)CC#N)cc2)[C@H]2C=C[C@H]1CC2	100057075	RJLHDHQCZVMFRU-SQOUVECCSA-N	444.535	4.323	30	1	IIEF	
COc1cc(F)c(C(=O)c2nc(Nc3ccc(C#N)cc3)ncc2Br)c(F)c1	1772585045	RONKSNYRMMFWGB-UHFFFAOYSA-N	445.223	4.372	30	1	IIEF	
CC(C)C[C@H](S)C(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O	1772598315	DWXZLQSYZGFSRR-LXBDKUERSA-N	441.593	4.405	30	1	IIEF	
C[C@@](O)(CSc1ccc(C(F)(F)F)cn1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857603629	YZKYGHRIMLGSNU-MRXNPFEDSA-N	449.376	4.473	30	1	IIEF	
O=C(NO)[C@@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(Cc2ccccc2)cc1	29247553	LQNNJMYUCBDMHA-QHCPKHFHSA-N	437.561	4.196	30	1	IIEF	
CCCC[C@H](NC(=O)c1ccc(NCNCCCCS)cc1-c1ccccc1)C(=O)O	40974981	ADPORCLATFOQCV-QFIPXVFZSA-N	443.613	4.396	30	1	IIEF	
C=C(C)C(=O)O[C@H]1C/C(C)=C\[C@@]2(OC(C)(C)C(=C)C)C=C(C)[C@H](O2)[C@H]2OC(=O)C(=C)[C@H]12	202171627	FIWYGQHIJJUQBW-ABOXLVQDSA-N	428.525	4.335	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C[C@H](O)C(F)(F)F)cc1	587893301	YRIDXFQHVLCLRZ-SFHVURJKSA-N	430.253	4.170	30	1	IIEF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(Cl)c(S(N)(=O)=O)c1	963188530	KEDIHPIRJXDRKJ-GGAORHGYSA-N	437.952	4.200	30	1	IIEF	
C[N+]1(CC(=O)c2ccccc2)CC[C@@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	34802162	LETHFKJQPLZEST-KZQYXEPFSA-O	440.567	4.057	30	1	IIEF	
COc1ccccc1CCNC(=O)c1cnc(N(C)CC(C)C)nc1-c1ccc(C#N)cc1	82158874	RAXQIKOLIXOCJA-UHFFFAOYSA-N	443.551	4.089	30	1	IIEF	
CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)COP(=O)(O)O	87529024	PNIYMXIOPMSWEU-ZCNNSNEGSA-N	425.547	4.016	30	1	IIEF	in-vitro,metabolite
COc1ccccc1-c1c(C#N)c(N)nc2sc(C(=O)c3ccc(C#N)cc3)c(N)c12	95596478	JQYVIGTVBOFOLA-UHFFFAOYSA-N	425.473	4.111	30	1	IIEF	
COc1ccc(NS(=O)(=O)c2ccc3nc([C@@H](C)Oc4ccc(C#N)cc4)[nH]c3c2)cc1	587191699	VLVHKSNSIIKOJS-OAHLLOKOSA-N	448.504	4.384	30	1	IIEF	
COC(=O)c1cc2cc(CC#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2o1	587876254	BOHLBNIFYIOICX-UHFFFAOYSA-N	430.287	4.431	30	1	IIEF	
CC[C@H](C)C=C[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21CO	2356689120	YFSKPUQNMUOHQF-NSZKYDAQSA-N	430.629	4.431	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@]2(O)CC[C@]3(C)[C@@H](CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	86038601	JFVYPWSFDLYZKB-QKLPYVCCSA-N	435.564	4.162	30	1	IIEF	in-man
O=C(c1ccccc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21	95877470	OHYIHDQBOUYLLW-LPPUWEFUSA-N	426.491	4.215	30	1	IIEF	
CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)C(C)C)cc4C#N)c3)cnnc21	150126418	ZXTANELFHSDZOB-UHFFFAOYSA-N	449.511	4.373	30	1	IIEF	
CCCCCCCCCCCCCCCCCCN[C@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O	169366526	MAYZCMPFYBSQGF-ZYQDXHPFSA-N	427.670	4.221	30	1	IIEF	
CC1=C2C(=O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@@H]2C	255284997	YQGYDJYDIWCHOB-BISLSDEMSA-N	427.629	4.261	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(c2ccc(Br)cc2)N1	587677574	HYYJNSQSDFNHSL-DYZYQPBXSA-N	427.111	4.327	30	1	IIEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]12Cc1c(O)cc(COC(C)=O)c(C=O)c1O2	2356334924	PNBXBCWKUQPMIY-ZLSIYFNSSA-N	428.525	4.095	30	1	IIEF	
C=C1C(=O)O[C@@H](c2cc(OC)c(OC)c(OC)c2-c2cc(OC)c(OC)c(OC)c2)[C@@H]1C	15210892	HJRRKGPSJCIEPY-MPBGBICISA-N	444.480	4.195	30	1	IIEF	biogenic
O=[N+]([O-])c1cc([N+](=O)[O-])c(NN=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1Cl	27099677	PIVWNMNUOAHWRO-UHFFFAOYSA-N	428.788	4.432	30	1	IIEF	
COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(Br)c1OC	29252226	WAUWIDFGIIVPBL-VOTSOKGWSA-N	437.286	4.388	30	1	IIEF	
C[C@@H]1CN(c2nnc(CCc3ccccc3)c3ccccc23)CCN1c1ccc(C#N)cn1	169354069	HYINDZPGBFSDAQ-HXUWFJFHSA-N	434.547	4.397	30	1	IIEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2cccc(C#N)c2[nH]1	586948787	ODCSGBYEAAEYLB-UHFFFAOYSA-N	433.449	4.119	30	1	IIEF	
Cc1cccc(NC(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(C)(C)=O)c3)c2)c1	1772638229	HNZUOHISIXPUEC-UHFFFAOYSA-N	446.532	4.302	30	1	IIEF	
O=S(=O)(N/N=C(\c1ccccc1)c1ccc(O)cc1)c1cc(Cl)cc(Cl)c1O	1857571728	RHFXSDFNEFECQC-RELWKKBWSA-N	437.304	4.136	30	1	IIEF	
CC1=C(C(=O)OC(C)(C)C)[C@H](c2cc([N+](=O)[O-])ccc2O)C2=C(CCC(C)(C)C2=O)N1	1857635731	CADFABZFSKODEZ-SFHVURJKSA-N	428.485	4.246	30	1	IIEF	
O=c1cc(C#Cc2cccnc2)c2ccc(N3CCC(NCCc4ccccc4)CC3)cc2o1	1857654678	AXETZSCUHWFEMR-UHFFFAOYSA-N	449.554	4.389	30	1	IIEF	
C[C@H](Oc1ccc(C#N)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1)C(F)(F)F	1857754212	VKGADGOKBFTLBI-ZDUSSCGKSA-N	444.388	4.369	30	1	IIEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)CCN1CCOCC1	2356393999	ZXZKPBXOLRXLDZ-MUJSDITESA-N	429.601	4.152	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C(C)=CC)[C@@H]1[C@H]2OC(=O)C(C)=CC	2356449637	SRBBDMVRDLLMJD-NCSYWQHRSA-N	430.541	4.298	30	1	IIEF	
CC(=NO)[C@]1(N2C=CC=CC2)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356866219	WOCJFLBMQBYVID-SQLUACQTSA-N	426.601	4.255	30	1	IIEF	
CC(=O)C1=CC[C@@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1	38269110	CLKMUZWSLSZZRK-FQEVSTJZSA-N	434.355	4.409	30	3	IIEF	
O=C(O)c1ccc(Br)c(Cn2c(C(=O)O)c(CCS)c3ccccc32)c1	3816716	XARQBKGNAFMNRA-UHFFFAOYSA-N	434.311	4.321	30	1	IIEF	
C[C@@H]1C(=O)N(CCCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1	38148525	YTFHQLIRKKZGSE-JMBSQFONSA-N	425.920	4.249	30	1	IIEF	
CC(C)N(CCc1c(C(C)(C)O)[nH]c2ccccc12)Cc1ccc(/C=C/C(=O)NO)cc1	72113200	MRFBLUAPKSWGQC-BUHFOSPRSA-N	435.568	4.367	30	1	IIEF	
COc1ccc(/N=C\c2cn(-c3ccc(S(N)(=O)=O)cc3)nc2-c2ccc(C)cc2)cc1	96907807	XWJGKBJVMOWYEF-YSMPRRRNSA-N	446.532	4.254	30	1	IIEF	
CCN(CC)S(=O)(=O)c1ccc(/N=C/c2c(C)nn(-c3ccc(C)cc3C)c2O)cc1	104701702	GLTQNYOTNHYOJD-BUVRLJJBSA-N	440.569	4.284	30	1	IIEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCC[C@H](c4ccccc4)C3)n2)cc1	113412285	KZPQKNWHHYWPDF-RLWLMLJZSA-N	438.575	4.328	30	1	IIEF	
C#CCN(Cc1nc2cncc(OC)c2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	587193327	HJQWEYQGFLEDRZ-UHFFFAOYSA-N	438.487	4.351	30	1	IIEF	
CCOC(=O)C[C@]1(C(F)(F)C(F)(F)C(F)(F)F)CC(=O)c2cc(C)cc(N)c2O1	587383639	ZHNRUSOTQYBPAE-AWEZNQCLSA-N	431.304	4.067	30	1	IIEF	
O=C(CCCCCCNC(=O)c1ccc([C@@]2(c3ccc(F)cc3)CCCO2)cc1)NO	118145077	ABGCEFDJNXIKQT-XMMPIXPASA-N	428.504	4.065	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2cncc(Br)c2)N1	587678919	DNFTZPHDHKBAIY-BTDLBPIBSA-N	439.126	4.437	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)c([N+](=O)[O-])c1Cl	587885509	MAUSBXFFAKTPFZ-UHFFFAOYSA-N	433.078	4.314	30	1	IIEF	
CC(=O)O[C@@H]1[C@H](C(C)C)[C@H](OC(=O)C=Cc2ccccc2)CC(C)=CC[C@H](O)[C@]2(C)O[C@H]12	2356688056	KDPPOEWKKZFUGO-VPHMCOHJSA-N	442.552	4.074	30	1	IIEF	
C=CCN1C[C@H]2c3[nH]c4ccc(OC)cc4c3C[C@@H]1CN2Cc1ccc(OC)cc1OC	40429615	ZLCBBAFQSVPHMJ-KOSHJBKYSA-N	433.552	4.163	30	1	IIEF	
C=CCO[C@@H]1O[C@H](Cn2c(-c3ccc(Cl)cc3)n[nH]c2=S)[C@H]2OC3(CCCC3)O[C@@H]12	82153899	ZRJBACOOYAQCAU-YWTNHNAXSA-N	449.960	4.243	30	1	IIEF	
CC(C)Oc1cc(N2CC[C@H](Oc3ccc([C@H](C)NC(=O)C4(C#N)CC4)cc3)C2)ccn1	169709445	DBWGBMTVRDHETP-AVRDEDQJSA-N	434.540	4.007	30	1	IIEF	
C[C@H](C(=O)Nc1ccc(C(=O)O)c(F)c1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O	1772605929	IMVUPWVKUPCHKR-GFCCVEGCSA-N	439.830	4.077	30	1	IIEF	
C=CCN(C)Cc1ccc(N2CCC(N(C)S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1	1857537880	ALENKSNTEFORBE-UHFFFAOYSA-N	448.032	4.247	30	1	IIEF	
CC[C@@H](C)[C@@H](C[C@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	34803166	ISTKWBSLHGAZTL-DHWLSRIRSA-N	429.582	4.098	30	1	IIEF	
O=C(Nc1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95875182	NLUGONYAXCYBDK-KKUQBAQOSA-N	447.554	4.044	30	1	IIEF	
O=C(c1ccccc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21	95878333	NWUYLRQWYSDAMH-DNRSQYFGSA-N	426.491	4.215	30	1	IIEF	
C=CCN(C)C(=O)N[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2ccccc2)CC1	253636934	XEEISPIUANSYFO-WVPZODRTSA-N	435.568	4.133	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cc(C(=O)O)no2)cc1	587883517	NDIIYTUKCSQCMO-UHFFFAOYSA-N	429.259	4.057	30	1	IIEF	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C#Cc2cc(Cl)ccc2OC)cs1	587918752	HNPFXPPSXKVQLK-IBGZPJMESA-N	430.913	4.001	30	1	IIEF	
COc1cc2ncnc(Nc3ccccc3Cl)c2cc1OCCCCCC(=O)NO	653701016	CLPFHLPEOTXHDL-UHFFFAOYSA-N	430.892	4.480	30	1	IIEF	
COc1ccc2c(c1OC)[C@@H](c1c(CN3CCCC3)c(C#N)c3ccccn13)N(C)[C@H](C)C2	962616812	APSVMYRMHSHEAZ-DWXRJYCRSA-N	444.579	4.390	30	1	IIEF	
CC(=O)Nc1ccc(NC2=CC(=NS(=O)(=O)c3ccccc3)c3ccccc3C2=O)cc1	1857617765	DGHVTGHUMONQMT-UHFFFAOYSA-N	445.500	4.015	30	1	IIEF	
C=C(C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]3CC[C@@]21C)C(C)C	2356602635	HKVZMOJMCNBQFH-FXIMDRMESA-N	444.656	4.484	30	1	IIEF	
C=C1C(=O)O[C@H](c2cc(OC)c(OC)c(OC)c2-c2cc(OC)c(OC)c(OC)c2)[C@H]1C	15210889	HJRRKGPSJCIEPY-YUNKPMOVSA-N	444.480	4.195	30	1	IIEF	biogenic
O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	95874513	DOLYNPQUDYQKRG-TWJOJJKGSA-N	447.554	4.044	30	1	IIEF	
N[C@H](CNc1nc(-c2ccncc2)nc2c(C#CCCF)csc12)Cc1ccccc1	223689554	JQPSWDRJYZDAOM-FQEVSTJZSA-N	431.540	4.446	30	1	IIEF	
CC=C(C)C(=O)OCC=C(C)C(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C	2356660012	BFDFKFBPZSVMDC-YSSREAQOSA-N	432.557	4.076	30	1	IIEF	
COC(C)(C)C=CC[C@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@H]1C=COC(=O)C=C(C)C	2356704276	NRPDVSQCYBOWBQ-VVZHRXSXSA-N	446.584	4.490	30	1	IIEF	
O=C(O)C(=O)/C=C(\O)c1cccc(Cc2cc(Br)cc(Br)c2)c1	101059066	HYYXWZGTKBKMBL-DHDCSXOGSA-N	440.087	4.355	30	1	IIEF	
COc1ccc(NN=C(C(C)=O)[C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587745377	FPKRSAGTIGBDRU-QKVFXAPYSA-N	448.336	4.403	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc([N+](=O)[O-])c1Br	587880393	YOAMOMUUTBAGEQ-UHFFFAOYSA-N	442.096	4.375	30	1	IIEF	
CC(C)N1CCN(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1	587886564	SIKXFNQQPZQIMI-UHFFFAOYSA-N	444.406	4.234	30	1	IIEF	
CCOC(=O)N1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1	5615731	HOAKJJGMYDFZRN-YHARCJFQSA-N	433.552	4.327	30	1	IIEF	
CN(Cc1nc2ccc(Sc3ccccc3)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929293	SSFBRZCZJUXWBA-UHFFFAOYSA-N	434.546	4.406	30	1	IIEF	
C[C@H](NC(=O)[C@H](C)C#N)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1	1772620548	URDNFIKLWOWWLG-HHJKRLRDSA-N	433.552	4.470	30	1	IIEF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)c2ccc(C3CCCCC3)cc2)C1	4547064	YZQZANNEAISLIG-PKTZIBPZSA-N	425.573	4.164	30	1	IIEF	
O=S(=O)(NCCN=C(Nc1ccccc1)Nc1ccccc1)c1cccc2cnccc12	27521005	RBKZOIZXDPUTAD-UHFFFAOYSA-N	445.548	4.093	30	1	IIEF	
COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1NS(C)(=O)=O	299830486	WYRISKZUZNEZLO-RMKNXTFCSA-N	443.521	4.156	30	1	IIEF	
NC(=S)N/N=C(\COc1cccc(Cl)c1Cl)c1ccc(Br)cc1	473134028	AZVNUVFPENIDGI-UDWIEESQSA-N	433.158	4.372	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(N2CCCC2=O)c1	587881229	QOBAETKDDDUIKB-UHFFFAOYSA-N	435.738	4.484	30	1	IIEF	
C[C@](O)(CN1CCc2cc(Cl)c(F)cc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857586117	GJDWVAGOOHNQHQ-IBGZPJMESA-N	441.812	4.122	30	1	IIEF	
C=CCN1C[C@H](C)N([C@@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C	22938799	GWFIDOKEVUDHAB-SWYRRKHMSA-N	435.612	4.457	30	1	IIEF	
C[C@@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C/C(O)=N/C[C@@H]2CCCO2)C1=O	34864869	WEHUZBCBYUGMQM-YJBOKZPZSA-N	425.916	4.048	30	1	IIEF	
O=C(O)COc1ccc(Br)cc1[C@H]1C2=C(O)CCCC2=NC2=C1C(=O)CCC2	82055630	IDINEZANITYDAP-IBGZPJMESA-N	446.297	4.454	30	1	IIEF	
N#Cc1ncc(-c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)s1	587022720	VVOGSUYWEZZQMJ-UHFFFAOYSA-N	449.439	4.378	30	1	IIEF	
C[C@@](O)(COc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857582055	BURBVLAOJVWOHT-QGZVFWFLSA-N	432.320	4.364	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccccc1OCC)=CCC[C@@]1(C)O[C@@H]21	1857602437	OYRHXXMJWZCLKO-MNTIBUJRSA-N	438.520	4.397	30	1	IIEF	
O=C(Nc1nnc(C(F)(F)F)s1)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F	68574932	SEQLYWJQSSGPKB-UHFFFAOYSA-N	430.174	4.104	30	1	IIEF	biogenic
COCCOc1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2	101097616	XOMMFNLLVVFUCJ-UHFFFAOYSA-N	435.483	4.446	30	1	IIEF	
O=C[C@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587537966	CCMDFMKCYGGASY-GHTZIAJQSA-N	425.234	4.211	30	1	IIEF	
COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ncccc12	587888532	JNXUTKCPIDUIEY-UHFFFAOYSA-N	427.287	4.039	30	1	IIEF	
COC(=O)c1sc2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1C	587898068	BJMJGFCTIIABKI-UHFFFAOYSA-N	447.343	4.409	30	1	IIEF	
CCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@@H](O)CC(=O)NC1=C[C@](C)(CC)OC1=O	2356433621	OXOAWIMFJLEQMT-IIOACPQZSA-N	433.589	4.484	30	1	IIEF	
CC(=NO)[C@@]1(N2[CH]C=CC=C2)[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356543550	QFKIDMVWJAWKBX-ROLKCJPYSA-N	425.593	4.417	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@]2(C)O[C@@H]2C)C=C(C)[C@@H]2CC(=O)C(C)=C[C@H]2C1(C)C	2356693985	SBTXOKNDHYECQS-IPJHGFTISA-N	430.541	4.091	30	1	IIEF	
C=CC(C)(C)N[C@H](Cc1ccccc1)C(=O)N[C@@H](c1nc(C(=O)OC)cs1)[C@H](C)CC	2356787199	BHCCHKMYTWNSMQ-YVWKXTFCSA-N	443.613	4.299	30	1	IIEF	
N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4207552	SHYDVMIIXGZVGZ-WMZOPIPTSA-N	433.251	4.023	30	1	IIEF	
C=CC/C=C\C=C/[C@H]1O[C@H]2C[C@H]3O[C@H]4CCCCO[C@]4(C)C[C@]3(C)O[C@@H]2C=C[C@]1(C)O	202776928	DNRWPKSXHNNGHZ-JIOKKSMBSA-N	430.585	4.414	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cn3cccnc3n2)cc1	587883801	YPNDWSJGWXVWQC-UHFFFAOYSA-N	435.314	4.414	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	587918544	WBQRWSLKQQVSBN-UHFFFAOYSA-N	427.865	4.489	30	1	IIEF	
O=C1CSCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(O)CSCC1=N2	13580055	PYUGOEDWHRQHQM-OAHLLOKOSA-N	426.332	4.255	30	1	IIEF	
COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)nn(C)c(=O)c2N2CCCCC2)cc1	17196017	PUPYSRAGDHGXRF-DTQAZKPQSA-N	429.520	4.342	30	1	IIEF	
CC(C)Oc1ccccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1	40973271	PBQHVOJBYCISHX-UHFFFAOYSA-N	442.523	4.147	30	1	IIEF	
CC(C)CC#C[C@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F	84689786	JTRCVYFIPTWBIX-FQEVSTJZSA-N	425.472	4.311	30	1	IIEF	
CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)c1nc2cc(Cl)nc(C#N)c2[nH]1	587053366	DFQFKXMBUVOQJJ-HNNXBMFYSA-N	433.255	4.172	30	1	IIEF	
CCOC(=O)c1[nH]c2ccc(C)nc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888988	PMFXNKFQZUMMAV-UHFFFAOYSA-N	444.318	4.065	30	1	IIEF	
COc1ccc2c(c1)CCN(C(=O)C1CCN(c3c(C#N)cnc4ccc(F)cc34)CC1)C2	1772602547	LKPXZHBIFKZBSO-UHFFFAOYSA-N	444.510	4.055	30	1	IIEF	
CCCCCCCC[n+]1nn(-c2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O	1857536951	UUQUHDQOSRZJTO-UHFFFAOYSA-N	433.488	4.204	30	1	IIEF	
Cc1c(CC(=O)ON2C(=O)CCC2=O)c(=O)oc2cc3occ(C4CCCCC4)c3cc12	1857577081	QNIITHODLNWRMI-UHFFFAOYSA-N	437.448	4.045	30	1	IIEF	
C[C@](O)(COc1cccc(OC(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857604488	OQFPCPGEYSFDCN-KRWDZBQOSA-N	448.319	4.244	30	1	IIEF	
COc1ccc2nc(N3CCC[C@@H](/C(O)=N/CCc4ccc(OC)c(OC)c4)C3)[nH]c2c1	34860650	QGRFVXGBROJGMY-QGZVFWFLSA-N	438.528	4.004	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/O[C@H]2CCCCO2)[C@]13C(=O)O	169366033	HUWZSADBZHWVIU-QRTPTPGASA-N	429.557	4.440	30	1	IIEF	
C=C1[C@@H](OC(C)=O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O[C@H]([C@@H]1O)[C@H]1C(=C)CC[C@H](C(C)C)[C@H]12	205669062	CYUQGWWABWBUCM-YSXVWZCXSA-N	448.600	4.353	30	1	IIEF	
Nc1nc2cc(F)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)c2s1	587896638	VODDJXXFYMJQLX-UHFFFAOYSA-N	426.275	4.174	30	1	IIEF	
O=C1/C(=C/c2cc(OCc3cncnc3)c(O)cc2Br)Sc2ncccc21	1857561770	HUTQZPIIGCPVTQ-ZWSORDCHSA-N	442.294	4.248	30	1	IIEF	
CC(=O)S[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21	2356330913	CPHJTSJQUQZOLJ-NAGPMBIMSA-N	426.578	4.484	30	1	IIEF	
COc1cc(-c2c3c([nH]c(=O)c2C#N)-c2cc([N+](=O)[O-])ccc2CCC3)cc(OC)c1OC	1659256	STVAOTVNYMDBMG-UHFFFAOYSA-N	447.447	4.003	30	1	IIEF	
O=C[C@@]1(Cc2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587538207	DIKABCWOTLPLHX-DENIHFKCSA-N	439.261	4.297	30	1	IIEF	
COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@](O)(C(C)C)C=C3C(=O)C[C@]12C	2356504673	AHBQIYSLXQMIEO-CVFUMVCUSA-N	448.600	4.382	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C(=O)O[C@@H]2Cc2ccoc2)[C@@H]2CC[C@@H]3O[C@]3(C)[C@]12C	2356724832	ABVSCBIEDDZPKZ-YBUXVUMPSA-N	428.525	4.226	30	1	IIEF	
Nc1nccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1	34799990	WRXRFFUVXFNKGG-UHFFFAOYSA-N	446.873	4.364	30	1	IIEF	
CCCCCCCCCCCCCCCCC(=O)COC1=C(O)O[C@H]([C@@H](O)CO)C1=O	100818692	MFPKDPNOUAYCNE-RBBKRZOGSA-N	442.593	4.492	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@@H]1OC(=O)C=C(C)C	2356694704	CRCKCKAHSQHPGB-WBLQLCPRSA-N	430.541	4.401	30	1	IIEF	
C=C1[C@H]2CC[C@H]3[C@](CC[C@H]4[C@@H](COC(C)=O)C[C@@H](OC(C)=O)C[C@]43C)(C2)[C@H]1OC(C)=O	2356874983	ZXTCXQFDWDFDRL-QFZGSHKPSA-N	432.557	4.212	30	1	IIEF	
N#Cc1cccc([C@@H](C#N)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1	13729167	DYSMKZWCHPKQDB-HHHXNRCGSA-N	434.543	4.489	30	1	IIEF	
Cc1ccc(S(=O)(=O)c2ccccc2)cc1C#Cc1cc(Cl)ccc1OCC(=O)O	73165442	ONUHAMHIYVJDSO-UHFFFAOYSA-N	440.904	4.344	30	1	IIEF	
C[C@@H]1[C@@H](NC(=O)c2cnc(N3CCCC3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@H]1C2(C)C	105184827	BXJMYJVEUNSSQN-MQYXYMALSA-N	429.568	4.416	30	1	IIEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CCc4ccccc4C3)c2)cc1	169706298	JTZZVQDMYPDVLB-OAQYLSRUSA-N	436.555	4.352	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(c2cccc(Br)c2)N1	587678135	JQFHMPNUPHUGEP-BMLIUANNSA-N	427.111	4.327	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)([C@@H]2CCN2C(=O)OC(C)(C)C)N1	587759901	IFKXPNUTUBEDEI-ZINOCKGTSA-N	438.341	4.241	30	1	IIEF	
COc1ccc2c(c1OC)[C@](C#N)(c1ccccc1Cl)N(C(=O)c1ccccc1N)CC2	963156350	IDEKIUSLNIPWCM-VWLOTQADSA-N	447.922	4.405	30	1	IIEF	
CC1=C(CCCC(=O)N[C@@H](CC(C)C)C(=O)OC(C)(C)C)C(=O)c2ccccc2C1=O	1857598766	FKLLKTVHRATCHL-FQEVSTJZSA-N	427.541	4.425	30	1	IIEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCC[S@@](C)=O)C1=O	2356382586	GPJGNNXTWYGEKW-LWDMAVGRSA-N	447.641	4.381	30	1	IIEF	
CCOC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@H]1OC(=O)OCC	8020072	OHVPPIHKHZMNOX-HBMCJLEFSA-N	430.497	4.374	30	1	IIEF	
O=C(c1ccccc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@H]21	95877471	OHYIHDQBOUYLLW-BYXVTNLJSA-N	426.491	4.215	30	1	IIEF	
N#Cc1cccc(C(=O)O[C@H]2C(=O)C=CN(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccccc2)c1	96938178	OOZRBFNEVPFDKJ-AYFFHWRWSA-N	448.478	4.463	30	1	IIEF	
O=C(/C=C/c1ccc2nc(CCc3ccccc3)c(Nc3ccc4c(c3)OCO4)n2c1)NO	136773121	RDOWSBWCNULCQW-MDWZMJQESA-N	442.475	4.110	30	1	IIEF	
C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNC3CCN(Cc4ccccc4)CC3)[C@@H]2CC1	141173926	NTBQYPSOKPQVGJ-MYADMWQFSA-N	438.612	4.076	30	1	IIEF	
CS(=O)(=O)c1cc(C#N)ccc1Oc1c(C2CCC2)ccc(-c2cnc(N)cn2)c1F	224573042	XTXSFWYMEJFGKX-UHFFFAOYSA-N	438.484	4.200	30	1	IIEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/O)COC(=O)/C(C)=C/C)[C@@H]12	238754997	ZQRNLWHPNUWPMN-NKACWYAXSA-N	430.497	4.024	30	1	IIEF	
Cc1cc(NC(=O)[C@H](C)n2ccc(-c3cc(Cl)ccc3C#N)cc2=O)ccc1C(=O)O	1772629538	YMJHGUUNZKRDJI-AWEZNQCLSA-N	435.867	4.247	30	1	IIEF	
CCCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1	28710479	MIDPYBHDAVRLGY-UHFFFAOYSA-N	441.893	4.423	30	1	IIEF	
CCCCCCCC[C@@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	34801918	IQNGGJYKFADFHE-HSZRJFAPSA-N	448.585	4.101	30	1	IIEF	
COc1ccc(-c2noc(C)c2C(=O)/N=C(\N)NCc2ccc(Cl)c(Cl)c2)cc1	95580369	ZRVVMVRFSRLDNU-UHFFFAOYSA-N	433.295	4.210	30	1	IIEF	
CCOC(=O)C[C@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587729384	CMGAENNGJDHPFC-YEJXKQKISA-N	431.305	4.191	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(C#N)c(NC(=O)C(C)(C)C)c2)N1	587741162	GCAQNLYMQIBUBR-WYRIXSBYSA-N	445.336	4.463	30	1	IIEF	
CCOC(=O)CCCOc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882168	NRTGILJSBITTLL-UHFFFAOYSA-N	448.346	4.426	30	1	IIEF	
C=C(C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@@H]4O[C@@]45C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]3CC[C@@]21C)C(C)C	2356602636	HKVZMOJMCNBQFH-JLBZJECNSA-N	444.656	4.484	30	1	IIEF	
CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC(O)=C1C(=O)N[C@H]([C@@H](O)c2ccc(O)cc2)C1=O	2356649474	NKHVQSJVSMTQID-OQMVOFQNSA-N	439.552	4.436	30	1	IIEF	
COc1cc([C@H]2Oc3c(c(OC)cc(O)c3C(=O)/C=C/c3ccccc3)C[C@@H]2O)ccc1O	43063401	DOVZXLLTBZQJDB-SKDKGQFXSA-N	448.471	4.048	30	1	IIEF	
CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(OC[C@@H](C)n3cccn3)cc(C#N)c21	71334151	LWGQEMGOMUTZIZ-OYLFLEFRSA-N	436.512	4.227	30	1	IIEF	
C=C[C@](C)(O)/C=C/C=C(\C)C[C@H](OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)C(C)(C)O	238744162	VHVXFUYCIKRRIM-SEPYWTENSA-N	434.573	4.343	30	1	IIEF	
CC[C@H](C)[C@H](C[C@@H](S)Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	253633303	ISTKWBSLHGAZTL-IRNNPGBSSA-N	429.582	4.098	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)C2CCOCC2)cc1	587885194	XTCSCDPEQZNULS-UHFFFAOYSA-N	430.331	4.313	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)cc1	587919899	ZWRBHKNQPRKFIQ-UHFFFAOYSA-N	441.892	4.247	30	1	IIEF	
CNC(=O)c1c[nH]c2ccc(-c3ccc(N)nc3)cc2c1=Nc1ccc(C(C)(C)C#N)cc1	653755625	JYAPCHNVVUXMSX-UHFFFAOYSA-N	436.519	4.205	30	1	IIEF	
CCOC(=O)C(=NNc1ccccc1)[C@]1(C)c2cccc(F)c2CCN1[C@H]1CCSC1	962700093	FKLLFIXGICEDHL-UUOWRZLLSA-N	441.572	4.436	30	1	IIEF	
C[C@@H]1[C@]2(CC[C@](C)(CO)O2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O	2356413925	MJWCLSBMPLOHJT-NLSUDZFZSA-N	444.612	4.152	30	1	IIEF	
N#CCNC(=O)[C@@H](CCc1ccccc1)NC(=O)c1ccc(-c2ccccc2Cl)cc1	82065451	RJUVZVFHJFXBTN-HSZRJFAPSA-N	431.923	4.378	30	1	IIEF	
C[C@H]1C[C@H](C)CN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccccc3F)n2)C1	82151455	INNNLPLFQKXTMI-ROUUACIJSA-N	434.519	4.035	30	1	IIEF	
N#C[C@H]1[C@@H](c2ccccc2/C=C/c2ccccc2)[C@@H](CO)N1S(=O)(=O)c1cccc(F)c1	95797660	PNGOHDCVOLQALX-JEPVRDENSA-N	448.519	4.037	30	1	IIEF	
COC(=O)[C@H](CCC#N)[C@@]1(C(C)(C)C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587731095	HHYDKDVPALQOAF-TVSHIAKJSA-N	425.342	4.457	30	1	IIEF	
CNCCOc1cc(C[C@H](C=CC(=O)CCc2ccc(O)c(OC)c2)C(C)C)ccc1O	2356357723	UDWABZFKMLKBOO-NRFANRHFSA-N	441.568	4.277	30	1	IIEF	
C[C@@H](C=O)CCCCC[C@@H](CCCCC(=CC(=O)O)CNC(=N)N)Cc1ccc(O)cc1	2356366329	FTSGQSBQSSZTGD-UXHICEINSA-N	445.604	4.391	30	1	IIEF	
CCOC(=O)C(=O)c1c(-c2ccc(C#N)cc2)[nH]c2c1c(Br)cc1n[nH]cc12	587622801	HELRWLDJAXYOCC-UHFFFAOYSA-N	437.253	4.091	30	1	IIEF	
CC(C)Nc1c(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1F	587891902	HWQNYCAQQPRCDM-UHFFFAOYSA-N	426.294	4.385	30	1	IIEF	
CC(C)(C)NC(=O)c1cc(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587894308	XZMZKKIKXMVWRJ-UHFFFAOYSA-N	435.326	4.371	30	1	IIEF	
O=C1C=CC(=O)c2c1ncn2C[C@@H]1C[N@]1C(c1ccccc1)(c1ccccc1)c1ccccc1	1857621854	NASRDRWUOMAFBA-QNLPTKCRSA-N	445.522	4.495	30	1	IIEF	
CNC(=O)N(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)OC(=O)OC	1533284	OBDQSNAJNLSIIP-UHFFFAOYSA-N	439.468	4.111	30	1	IIEF	
COC(=O)[C@@H](CC[C@@H]1C[C@@H](OC)N(C(=O)OCc2ccccc2)C1)/N=C/c1ccccc1	31905804	GBRRITNADBFKAB-GCRRVMKWSA-N	438.524	4.059	30	1	IIEF	
N#Cc1cnn(-c2nc(-c3ccccc3)nc3c2[C@H]2CCCN2C(=O)N3c2ccccc2)c1N	45302322	UOVVYFSWCYCYQU-LJQANCHMSA-N	448.490	4.192	30	1	IIEF	
N#Cc1ccc(OCc2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1	587190698	MWHWCZFAVPSGPG-UHFFFAOYSA-N	438.896	4.468	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587729961	DHMOLJDJECRWPS-ICSGCJEQSA-N	445.332	4.377	30	1	IIEF	
COC(=O)c1ccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2n1	587889356	XSWYKTSSWOXLOB-UHFFFAOYSA-N	427.287	4.039	30	1	IIEF	
C#Cc1ccc(F)cc1[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N	963150365	DXBPFUHUPZOSAT-VWLOTQADSA-N	430.479	4.194	30	1	IIEF	
CC(=O)OC[C@H](O)COC(=O)C[C@H](C)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@@H]2CC[C@H]1C	2356412042	GJQRIAOKQFVHPL-HQMZOJPOSA-N	436.589	4.238	30	1	IIEF	
CC#CC#CC=C1C=C[C@]2(CC[C@@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)CO2)O1	2356618232	KBYDPKQBDCSBAD-YMPZKCBVSA-N	446.421	4.006	30	1	IIEF	
CC(C)(C)c1ccc(CN(O)/C(S)=N\Cc2ccc(NS(C)(=O)=O)c(F)c2)cc1	28462075	GWGPRDUXRUCJSV-UHFFFAOYSA-N	439.578	4.172	30	1	IIEF	
CCCCCCCCCCOc1ccc(-c2nnn(CCCCc3nnn[nH]3)n2)cc1	43409508	FVBQITUBXMPRLH-UHFFFAOYSA-N	426.569	4.396	30	1	IIEF	
COc1cc(F)ccc1-c1ncc(C#N)c2cc(S(=O)(=O)Nc3nccs3)ccc12	215516964	OOOMUCSOAVXYJZ-UHFFFAOYSA-N	440.481	4.178	30	1	IIEF	
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1B1OC(C)(C)C(C)(C)O1	221593379	KHVNXPIYGOSLLQ-UHFFFAOYSA-N	429.688	4.474	30	1	IIEF	
CC(=O)N(C1=C(Cl)C(=O)c2ccccc2[C@@]12CC(=O)c1cc(C)cc(N)c1O2)C1CC1	587382401	PMXMRNDLJMSADO-DEOSSOPVSA-N	436.895	4.096	30	1	IIEF	
CC(C)COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(=O)O	587880825	DLXXTMDFZGWVBV-UHFFFAOYSA-N	434.319	4.437	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nc1	587908066	KRDTWWIMCRQEBK-UHFFFAOYSA-N	427.932	4.201	30	1	IIEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CC[C@@H]2C=C[C@@H]3[C@H](O)C=CO[C@H]3[C@@H]2C1	2356529145	WCTBBJXLXOREDQ-JDMHMFPZSA-N	437.624	4.249	30	1	IIEF	
CCC(=O)C=CC=C[C@@H](OC(C)=O)[C@H](C=CC=CCC=CCCCC(=O)OC)OC(C)=O	2356611761	JPOQCKMIOBGSRK-BJKOFHAPSA-N	446.540	4.343	30	1	IIEF	
N#Cc1cc(C#N)cc(Oc2c(Br)ccc(Cc3n[nH]c4nnccc34)c2F)c1	40393517	VNEYVXJMQOWBHM-UHFFFAOYSA-N	449.243	4.381	30	1	IIEF	
Cc1ccc(CN2c3ccsc3C(O)=C(/C=N/Cc3cccnc3)S2(=O)=O)cc1	103537309	CDQJGJWXIXAIQJ-YDZHTSKRSA-N	425.535	4.299	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c1O	238787090	KNAZSEHEMUFKKU-GOSISDBHSA-N	438.476	4.271	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC#N)nc2-c2ccncc2)N1	587767323	YDTHELOURIODMW-ASSNKEHSSA-N	440.320	4.384	30	1	IIEF	
CN(C)c1ccnc(-n2cccc2[C@H]2c3ccsc3CCN2Cc2cccn2C)c1C#N	962376310	VRPPBKPVJHMGIM-XMMPIXPASA-N	442.592	4.358	30	1	IIEF	
CC1=C[C@H](CNC(=O)c2ccco2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	2356320308	UWXZETSCHBCCNF-ZRBLBEILSA-N	433.552	4.442	30	1	IIEF	
CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CCCC(C)(C)O)[C@H]1C=COC(=O)C=C(C)C	2356727039	FETXKYCZYPJEEX-WATLYSKOSA-N	434.573	4.060	30	1	IIEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)CC[C@H](C)C[C@H](C)CC=C[C@@H]3[C@H]1O	2356744267	PTFNSBGUGCYQFN-QHICEBEUSA-N	435.608	4.485	30	1	IIEF	
O=C(c1ccc(F)cc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21	95877961	AIULCSQGOAEZLU-ZSQFBXSQSA-N	444.481	4.354	30	1	IIEF	
N#C[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587518068	ZUXOWPPFTRBVGY-RXFWQSSRSA-N	430.504	4.452	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C[C@@H](O)C(F)(F)F)cc1	587893300	YRIDXFQHVLCLRZ-GOSISDBHSA-N	430.253	4.170	30	1	IIEF	
CCC(=O)C=CC=C[C@H](OC(C)=O)[C@H](C=CC=CCC=CCCCC(=O)OC)OC(C)=O	2356611764	JPOQCKMIOBGSRK-ZEQRLZLVSA-N	446.540	4.343	30	1	IIEF	
C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cccs1	11688041	LPRBYIANGHPFSM-ZCNNSNEGSA-N	442.581	4.018	30	1	IIEF	
O=C1C(Cl)=C(Nc2cccc(Br)c2)C(=O)c2[nH]c(-c3ccncc3)nc21	40848034	AWRSKJFZVZZNRX-UHFFFAOYSA-N	429.661	4.176	30	1	IIEF	
C#CCCN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1	49112170	WFNCWKQYURWSIF-UHFFFAOYSA-N	436.918	4.113	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)/C(C)=C/C)CC[C@H]1C)[C@H]2OC(=O)/C(C)=C/C	257544870	SRBBDMVRDLLMJD-BKJKNMQWSA-N	430.541	4.298	30	1	IIEF	endogenous,in-man
CCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)OC)c1	587882917	NHOGBZVAKQAEST-UHFFFAOYSA-N	434.319	4.279	30	1	IIEF	
O=Cc1c(Cl)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2oc1=O	587885252	ZHGOQWSHUFYXLP-UHFFFAOYSA-N	448.689	4.276	30	1	IIEF	
Nc1cc(F)c(Br)c(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587891621	COTPEXVWPCWSCO-UHFFFAOYSA-N	448.094	4.327	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C=O)c1OC(F)F	587892154	LWXGHTRFQQFXRI-UHFFFAOYSA-N	426.246	4.426	30	1	IIEF	
Cc1ccccc1C=NN1CC(=O)N2[C@@H](c3ccccc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O	2356503571	MIAOTEVQQSLKQC-SQHAQQRYSA-N	448.526	4.195	30	1	IIEF	
O=C1CCN2C(=C1C(=O)Nc1ccccc1F)N(CCc1ccccn1)c1cc(F)ccc12	13817144	VCRNDZMLAJDWIU-UHFFFAOYSA-N	446.457	4.052	30	1	IIEF	
CCCCCCCCC[C@@](O)(C(N)=O)c1cc(C)c(NC(=O)CN(CC)CC)c(C)c1	49771301	VGASXFKDVMQRFL-VWLOTQADSA-N	433.637	4.397	30	1	IIEF	
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2cc(Br)ccc2/C1=N\O	100374792	WXPXHPLWWHLUOW-WQGZHNTLSA-N	435.075	4.179	30	1	IIEF	
CCCCCc1ccc(C#Cc2ccc(CC(=O)[C@@H]3Cc4cncn4C(=O)N3)cc2)cc1	299822374	IGAPGBIRDJDHRP-VWLOTQADSA-N	425.532	4.310	30	1	IIEF	
COc1cc2c3c(c1)O[C@@](c1ccc(C#N)cc1)(c1c(N)sc4c1CCC4)[C@@H](C2)C3=O	587454543	YNKBOVADIZRSJI-AVRWGWEMSA-N	428.513	4.390	30	1	IIEF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(C3CCC3)c(C#N)c2c1	587620799	GPYLZHXTBJCWRH-UHFFFAOYSA-N	426.454	4.025	30	1	IIEF	
CC(C)n1cc(C(F)(F)F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1=O	587892137	ZPGCMPRCKLQNDO-UHFFFAOYSA-N	445.268	4.465	30	1	IIEF	
CCCc1nc(-n2cccc2)c(C#N)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1	13832356	SIVSOBXJFOBQKQ-UHFFFAOYSA-N	434.507	4.393	30	1	IIEF	
N#Cc1cc2nc(C3CCN(C(=O)c4ccc([N+](=O)[O-])cc4)CC3)[nH]c2cc1C(F)(F)F	587269740	NPMHRUVIGAFQGQ-UHFFFAOYSA-N	443.385	4.381	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(C(=O)NC2CC2)c1	587880829	DQFIHNQSXQKUMI-UHFFFAOYSA-N	435.738	4.249	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OC(F)(F)F)c1C(=O)O	587891786	OUPXXEXHUQKUJZ-UHFFFAOYSA-N	446.208	4.301	30	1	IIEF	
CCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@H](O)CC(=O)NC1=C[C@@](C)(CC)OC1=O	2356433622	OXOAWIMFJLEQMT-KUQPJALBSA-N	433.589	4.484	30	1	IIEF	
CC1=C[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C	2356601088	IOBNBRRIMVICEY-QCJNLZMQSA-N	433.592	4.405	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@@]2(C)[C@H]1C)CC	2356731991	QJFFNTSCTSFVHA-VANORGGKSA-N	446.584	4.465	30	1	IIEF	
COC(=O)[C@H](CC[C@@H]1C[C@@H](OC)N(C(=O)OCc2ccccc2)C1)/N=C/c1ccccc1	6040572	GBRRITNADBFKAB-MBGYBKBXSA-N	438.524	4.059	30	1	IIEF	
C=C(C)CN1CC[C@]23[C@H]4OC5=C(OC)C=C[C@H](C[C@@H]1[C@]2(O)Cc1c4oc2ccccc12)[C@@H]53	28523646	RCYICKIQQUNNKK-NCUPUGQTSA-N	431.532	4.492	30	1	IIEF	
COc1cc(OC)cc(N(C/C(C)=N/O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	222887609	RBVQYTAEUBJSEY-JFLMPSFJSA-N	432.484	4.036	30	1	IIEF	
Cc1cccc(NS(=O)(=O)c2ccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)cc2)c1C	586947437	OKVFKQGKWVZDAS-UHFFFAOYSA-N	427.489	4.391	30	1	IIEF	
CCOC(=O)[C@@H]([C@@H]1CCc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C1)[N+](=O)[O-]	587096447	BKBDNXOQICUWGE-QKFKETGDSA-N	430.460	4.068	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2cncc(Br)c2)N1	587684825	PSLWSMCSSIIDND-BTDLBPIBSA-N	439.126	4.437	30	1	IIEF	
CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]2(C)[C@@H]1C(C)=O	2356607250	RYSWMSREKLGMNT-LNNUENMCSA-N	442.552	4.132	30	1	IIEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C(=O)N[C@H](C)C(C)(C)O)C[C@@H](O)C[C@@H]1O	3917094	ZIGSRBCVYAJTAZ-MGLBYPHHSA-N	445.644	4.039	30	1	IIEF	
CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccc([S@@](C)=O)cc1	29546503	SWKPWBLFIBHSQU-WRHNGFHOSA-N	430.624	4.346	30	1	IIEF	
COCCCn1c(CN2C(=O)/C(=[N+](/[O-])C3CCCCC3)c3ccccc32)nc2ccccc21	43059987	RCSPQGGDAGZSOY-QCWLDUFUSA-N	446.551	4.252	30	1	IIEF	
CCCS(=O)(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1	73196689	HQQUXMLCDWOXMS-UHFFFAOYSA-N	427.305	4.040	30	1	IIEF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2c[nH]c3cccc(C#N)c23)C(F)(F)F)c(C)c1	103253866	BSXOBLQQSALHLR-SFHVURJKSA-N	435.471	4.417	30	1	IIEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCC(NC2CCCCC2)CC1	220985250	XWBGFQBOVPESOC-UHFFFAOYSA-N	438.551	4.339	30	1	IIEF	
C/C(=C/C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)N(C)C	587885100	VTUVTQIQPKSTTM-SSZFMOIBSA-N	429.347	4.352	30	1	IIEF	
C=CCOc1ccc2c(c1)[C@]1(CC2)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	963152395	UWDMICJSYVGWBK-FDDCHVKYSA-N	442.537	4.144	30	1	IIEF	
CS/C(=N\c1cccc([C@@H]2CN3CCSC3=N2)c1)Nc1ccc(S(C)(=O)=O)cc1	29545551	MJMOAQBDIDZDSG-SFHVURJKSA-N	446.623	4.012	30	1	IIEF	
CCCCCCCCCCCCCCCCCCO[C@@H]1C(=O)O[C@H]([C@H](O)CO)C1=O	38153750	ZFYFCSHQQNPMLF-MZYLBHOOSA-N	428.610	4.481	30	1	IIEF	
COCc1nnc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C)[nH]1	150319997	ZPGIWDSGPOUVMB-UHFFFAOYSA-N	429.524	4.126	30	1	IIEF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3ccc(C#N)cc3[nH]2)c1	586931214	YSODENOFKCMKSO-UHFFFAOYSA-N	437.569	4.122	30	1	IIEF	
O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3cccc(F)c3)c2s1)NO	1772658138	VMZVONJRTAFTIF-UHFFFAOYSA-N	431.493	4.359	30	1	IIEF	
CN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O	13473914	LLIPALBHLJKSHD-VWLOTQADSA-N	449.514	4.299	30	1	IIEF	
CC[C@@H](CO)[C@@H](O)C[C@@H](O)[C@@H](C)CC[C@@H](C)CCC[C@@]1(C)[C@@H](CC)C(=O)C=C[C@@]1(C)O	14594712	HDAGCVMZABLHLE-JXXRSRFOSA-N	440.665	4.262	30	1	IIEF	endogenous,in-man
CCc1ncnc(-c2ccc(C(=O)N3CCCCC3)c(F)c2)c1C#Cc1ccc(N)nc1C	148810511	NSWPBRALFGURJA-UHFFFAOYSA-N	443.526	4.157	30	1	IIEF	
CCNC(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/c1ccc(CN(C)C)cc1)c1ccccc1	169724187	FKBBYKXWULFABH-YVAKIUAWSA-N	440.547	4.355	30	1	IIEF	
C=CCNS(=O)(=O)c1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586993058	DKALIYIWQHWCIM-UHFFFAOYSA-N	442.496	4.283	30	1	IIEF	
COc1cc(/C=C/C(=O)c2c(CO)oc3cc(Br)cnc23)cc(OC)c1OC	587273065	GZNYHJKEFOUQDI-SNAWJCMRSA-N	448.269	4.005	30	1	IIEF	
N#C[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587518067	ZUXOWPPFTRBVGY-IBVKSMDESA-N	430.504	4.452	30	1	IIEF	
COc1c(Cl)cc([N+](=O)[O-])cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877342	FTMVXZJUVMFTER-UHFFFAOYSA-N	427.671	4.274	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)s1	587920545	HIPBRHRWMXPEHU-KRWDZBQOSA-N	435.929	4.330	30	1	IIEF	
COc1cccc(COc2cc(OC[C@@H]3CO3)cc3oc4c(OC)cccc4c(=O)c23)c1	1772584148	RDLZWAVKDMCKPM-GOSISDBHSA-N	434.444	4.320	30	1	IIEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@](=O)c2ccccc2)c(F)c1	13761125	HOPAKVCSWOPJNE-YTTGMZPUSA-N	445.519	4.177	30	1	IIEF	
CC(C)=CC[C@@]12C[C@@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	100783206	KXYBBCKZQBTXQB-TZPNTHKFSA-N	432.557	4.330	30	1	IIEF	endogenous,in-man
C=C1CCCC(C)(C)[C@@H]1CC[C@]1(C)c2c(O)cc3c(c2O[C@@H]1CO)C(=O)C=C(OC)C3=O	103240373	FOTKGFOGIIZYTA-YPXVIYJXSA-N	440.536	4.475	30	1	IIEF	
CC[N@+]1(C)CC[C@@](O)(/C=C/c2ccc(OC)cc2)[C@H](C(=O)/C=C/c2ccc(OC)cc2)C1	254156467	PVVGJOSRTAWRER-GLCOTFAOSA-N	436.572	4.217	30	1	IIEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)sc1Br	587895790	HAWQNLLYNBERCI-UHFFFAOYSA-N	428.138	4.399	30	1	IIEF	
CCOC(=O)[C@]1(CCCC#N)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3	961777219	OHOUFYWFHKVMDX-DEOSSOPVSA-N	427.545	4.290	30	1	IIEF	
CC(C)[C@@H](C)C=C[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356678726	QQPQKASSGVHQFP-RSBJXTKBSA-N	442.640	4.453	30	1	IIEF	
CC(C)(C)OC(=O)NCc1ccnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587889662	RQTLFRASACISOK-UHFFFAOYSA-N	448.350	4.124	30	1	IIEF	
O=C(O)CCc1nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2s1	587899234	XZCUNAOSFORFHQ-UHFFFAOYSA-N	447.343	4.331	30	1	IIEF	
CC(C)c1nn(C)c2c1C1(NCC2)C(Br)=CC(=NCl)C=C1Br	962913268	CBFGEJUCJFPBIF-UHFFFAOYSA-N	448.590	4.051	30	1	IIEF	
CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H]1CO	95605659	MIWAUFFKUHGDHT-HRNNMHKYSA-N	444.579	4.441	30	1	IIEF	
C=C1C[C@H](OC(C)=O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	238767700	WONFHYBZDPWLNC-NOTYQULUSA-N	440.536	4.483	30	1	IIEF	
COC(=O)C1=C(C(=O)O)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccccc2)cc1	299858323	DPYGMLIJELGOBS-HXUWFJFHSA-N	431.488	4.195	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(CN2CCCCC2=O)c1	587882287	SKJYQKVAJYLQPU-UHFFFAOYSA-N	429.347	4.216	30	1	IIEF	
COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c1F	587893531	WJOZMQRHLPKPGO-UHFFFAOYSA-N	428.674	4.283	30	1	IIEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)C1=O	587040050	ZBKMYUSUYREQHD-SNVBAGLBSA-N	434.237	4.137	30	1	IIEF	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)cc(Br)c4[nH]3)cc2N1	587127506	ZRNWAFJGKDHCLR-MADCSZMMSA-N	425.212	4.368	30	1	IIEF	
COc1ccc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587880096	QAHSPZVTTUDEDB-UHFFFAOYSA-N	427.125	4.475	30	1	IIEF	
O=C(O)c1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1	1772586210	QXXGDOSAWHWCGV-AFUMVMLFSA-N	426.432	4.382	30	1	IIEF	
O=C1Nc2ccc(Br)cc2/C1=C1/Nc2ccc(Br)cc2/C1=N\O	1772656459	BXYKXJWWCSXZOH-WQGZHNTLSA-N	435.075	4.179	30	1	IIEF	
C=C1C(=O)O[C@H](c2cc(OC)c(OC)c(OC)c2-c2cc(OC)c(OC)c(OC)c2)[C@@H]1C	15210901	HJRRKGPSJCIEPY-ODXCJYRJSA-N	444.480	4.195	30	1	IIEF	biogenic
CNC(=O)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2cccc(C(F)(F)F)c2)S1	17293580	OIZSPLKDVNIKAK-LAJDHHRJSA-N	439.434	4.112	30	1	IIEF	
CC1(C)[C@@H]2CC[C@]3(C)OB(CCC[C@H](NC(=O)OCc4ccccc4)C(=O)O)O[C@]13C2	170026962	FHCNWGUGEMCQCL-QNLWLWTNSA-N	429.322	4.019	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCC=O)([C@H](C)NC(=O)OC(C)(C)C)N1	587746694	HTXLKEMKYKPOFZ-KQHSUYLTSA-N	443.357	4.210	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])c(Br)c1	587878542	JPPVWCHLESVOAN-UHFFFAOYSA-N	442.096	4.375	30	1	IIEF	
C=C(C)C(=O)OCCOc1ccc(O)n1Cc1nc2ccccc2n1Cc1cccc(F)c1	587946823	YKKQPTUZAQSMLS-UHFFFAOYSA-N	449.482	4.277	30	1	IIEF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)C5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@@H]2C	2356640115	PJNWRUYLFKBOLU-LYOMZMHKSA-N	440.580	4.280	30	1	IIEF	
CC(C)OC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21	118930307	DARRTMRRTYBDPU-TZSUDYKVSA-N	438.564	4.404	30	1	IIEF	
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2cccc(C#N)c2[nH]1	587787593	MGWQAJFRSBLKDS-UHFFFAOYSA-N	445.431	4.409	30	1	IIEF	
COC1=C(OC)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O	587806430	ATFUFDHZJJLVTH-WIUDPPPLSA-N	432.289	4.067	30	1	IIEF	
O=Cc1scc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br	587895954	IUHIWWVFLMZIGM-UHFFFAOYSA-N	431.138	4.340	30	1	IIEF	
CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])cc1)[C@@H](OC(=O)c1ccccc1)C2	13447555	OAYDMTVHPKDZQE-LNRXMEIDSA-N	434.496	4.422	30	1	IIEF	
O=C1C([C@H]2NCCc3ccccc32)=C(O)C[C@H](c2c(F)cccc2Cl)[C@H]1n1cncn1	13598830	WXBBPTBNJLNSFC-KBJGYGKASA-N	438.890	4.067	30	1	IIEF	
CCCS(=O)(=O)c1cccc(C#Cc2c(OCC(=O)O)cccc2-c2ccsc2)c1	73196801	OPULUTQJBDTEGT-UHFFFAOYSA-N	440.542	4.462	30	1	IIEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1	82167542	JSSBTHDDNWSSGB-JCPSVEGSSA-N	449.594	4.498	30	1	IIEF	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC[C@@H](O)[C@H]1O	95617984	HVUMOYIDDBPOLL-KOVSNXQUSA-N	430.626	4.273	30	1	IIEF	in-man
COc1ccc(/C=N/OCC(=O)/N=N/c2c(O)[nH]c3ccc(Br)cc23)cc1	101762880	YOVCULQJHPWAHG-CFSCQPOTSA-N	431.246	4.306	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)([C@H]2CCN2C(=O)OC(C)(C)C)N1	587759900	IFKXPNUTUBEDEI-XSXHMXBXSA-N	438.341	4.241	30	1	IIEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[C@H](O)c1ccccc1	587881196	PRGIVJHCRLITNR-XMMPIXPASA-N	439.342	4.368	30	1	IIEF	
N#CCCN(CCC#N)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccc(F)cc1	82140067	QYUDLEIYXCAPPY-UHFFFAOYSA-N	428.471	4.164	30	1	IIEF	
Cc1ccc(N(C)S(=O)(=O)c2cccc(-c3nc4cc(C#N)c(C#N)cc4[nH]3)c2)cc1	586930747	GCDXQTRLHHMBQU-UHFFFAOYSA-N	427.489	4.107	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(C(=O)O)c1	587877601	CIZCJFFWYGQGDI-UHFFFAOYSA-N	441.108	4.165	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2ncc(Br)n2c1	587890945	ZUYOACRWLWTNSG-UHFFFAOYSA-N	437.124	4.114	30	1	IIEF	
C[S@](=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F	587893181	WIXVNWWAPGEYTC-NDEPHWFRSA-N	448.293	4.460	30	1	IIEF	
Cc1ccc(C)n1-c1ccsc1[C@@]1(CC#N)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963238482	ZGCDGLXXSQMSDX-OFVILXPXSA-N	442.544	4.460	30	1	IIEF	
C[C@@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1	1857611534	RAKYDVBRKIRGQA-ULQDDVLXSA-N	446.613	4.480	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(CO[C@H](C(=O)OCC)c1ccccc1)=CCC[C@@]1(C)O[C@@H]21	1857743519	MWSKNOPYFUXNCP-QXNYZMARSA-N	426.509	4.063	30	1	IIEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC[C@@H](C)O)[C@@H]2C	2356558718	JRJUFEPZJLDKBP-MYRYGBFASA-N	430.585	4.450	30	1	IIEF	
N#CCCN(CCC#N)C(=O)c1cnc(NC2CCCCC2)nc1-c1cccc([N+](=O)[O-])c1	82135032	BXAJTVGUCITECU-UHFFFAOYSA-N	447.499	4.066	30	1	IIEF	
COc1ccc(C[C@H](OC(=O)/C=C/c2ccc(-c3ccccc3)cc2)C(=O)NO)cc1OC	95587526	HSZLGWCHNPBVDM-MXWQMBOOSA-N	447.487	4.044	30	1	IIEF	
C[N@@+]1(CC(=O)c2ccccc2)CC[C@H](N2CC(c3ccccc3)(c3ccccc3)NC2=O)C1	253684429	LETHFKJQPLZEST-VVFBEHOQSA-O	440.567	4.057	30	1	IIEF	
CS(=O)(=O)c1cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)cc([N+](=O)[O-])c1Cl	586925757	IUJHARQEONTTFC-UHFFFAOYSA-N	444.778	4.085	30	1	IIEF	
CCCCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)CC(=O)c2ccc(O)c(CCC)c2O1	587467541	ASDNHKBOGLFBFV-UQBPGWFLSA-N	445.556	4.231	30	1	IIEF	
CCOc1ccc(/C=C\C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880117	RFKDSFWONLROBS-POHAHGRESA-N	432.303	4.200	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C(=O)O[C@@H]2Cc2ccoc2)[C@@H]2CC[C@@H]3O[C@]3(C)[C@@]12C	2356724829	ABVSCBIEDDZPKZ-DJVFKNEUSA-N	428.525	4.226	30	1	IIEF	
COC(=O)c1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587892814	YYHDJVKOYMDZAA-UHFFFAOYSA-N	428.674	4.283	30	1	IIEF	
CC[C@]12CCC(=O)C=C1c1c(cc(OCC(=O)OC(C)(C)C(=O)O)c(Cl)c1Cl)C2	27898249	FCMFHRKOMAFJBJ-OAQYLSRUSA-N	441.307	4.477	30	1	IIEF	
Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2cccs2)[C@H](c2ccccc2)C1	29129059	GGVKMOBMFZGZAT-QHCPKHFHSA-N	443.576	4.434	30	1	IIEF	
C/C(=C\C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)N(C)C	587885097	VTUVTQIQPKSTTM-DTQAZKPQSA-N	429.347	4.352	30	1	IIEF	
COc1ccc(-c2nc(NC(=O)NCCCCC(=O)NO)cc3c2[nH]c2ccccc23)cc1	653790515	WUQQUVVYQPAQAO-UHFFFAOYSA-N	447.495	4.189	30	1	IIEF	
CC(=O)Oc1ccc2c(c1)oc1c3cc(C[C@@H]4OC4(C)C)c(OC(C)=O)cc3oc(=O)c21	2356477141	XNDLQQWPZJMYLA-FQEVSTJZSA-N	436.416	4.263	30	1	IIEF	
CC(C)CC=C[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356760958	VRJOPOAHNDVYID-CJPSHIORSA-N	428.613	4.207	30	1	IIEF	
CCCCCC=CC[C@]1(O)C(=CC=CCCCC(=O)OC)C(=O)[C@]2(Br)O[C@H]12	2356798552	SQOBDJACBASUPM-HKBOAZHASA-N	441.362	4.143	30	1	IIEF	
N#Cc1ccccc1N1CCN(CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1	13586543	GKCVNAHJIZRKPK-RUZDIDTESA-N	430.596	4.434	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c1O[C@@H](c1ccc(O)c(O)c1)CC2=O	14727547	AZJHCBAWHISFNV-GHTZIAJQSA-N	440.492	4.204	30	1	IIEF	biogenic,in-vitro
O=C(/C=C/c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)cc1)c1ccccc1	28891028	YWWWPDNCUYNBFG-KWAUPFKJSA-N	442.559	4.145	30	1	IIEF	
CN([C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C(C)(C)C	221863912	GBZHPVXTXHTOJH-LJHODMEESA-N	428.968	4.343	30	1	IIEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@H](c3ccc4c(O)nc(O)nc4n3)CC[C@H]12	587560136	CEOCIBZVRUHQAZ-MAYZQGIRSA-N	449.551	4.022	30	1	IIEF	
C[C@@H]1CCN(CCOc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)C1	587886749	XRKCYCZMUGMSOO-GOSISDBHSA-N	445.390	4.424	30	1	IIEF	
C=CCn1cc(C(=O)N(C)C2CCN([C@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O	1772589058	WFCPQMAYBTUYAR-LJQANCHMSA-N	432.568	4.122	30	1	IIEF	
C=CCn1cc(-c2ccc(NC(=O)N=c3cc(C(C)(C)C)o[nH]3)c(F)c2)c2c(N)ncnc21	1857555456	DCJKLGHLCQKLRL-UHFFFAOYSA-N	449.490	4.357	30	1	IIEF	
CC1=C[C@H](CNC(=O)c2ccco2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	2356320307	UWXZETSCHBCCNF-YTFSRNRJSA-N	433.552	4.442	30	1	IIEF	
C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)C(C)C)[C@H](OC(=O)C=C(C)C)C1	2356480615	JZFAOBCTHQALDL-QDMVCWPOSA-N	448.556	4.067	30	1	IIEF	
COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21)OC	7998416	AIEBPYISGPAQIU-GVVBTTHSSA-N	431.577	4.002	30	1	IIEF	
COc1ccncc1-c1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1	72113102	XRYFNEGYEABDIE-ZHACJKMWSA-N	442.519	4.089	30	1	IIEF	
CCOc1ccc([C@@]2(C=O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC	587802399	RHSSGGODPGZFIU-YEJXKQKISA-N	436.321	4.362	30	1	IIEF	
N#CCC[C@]1(c2ccc(C#N)cc2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963193254	ZIPULFHDJINFKM-AZUAARDMSA-N	433.817	4.377	30	1	IIEF	
CC(=O)Cc1cc(O)cc(O)c1C[C@H](C)C(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@@H](C)[C@H](C)O	2356325409	OKDIRXPPBVQCFV-VUBSUSDNSA-N	444.568	4.092	30	1	IIEF	
C[C@@H]1C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC(=O)[C@H]32)C[C@H]1C	2356361158	VUJQNZQHCHIKAC-MFEGKOITSA-N	440.580	4.038	30	1	IIEF	
COC(=O)c1ccc(COc2ccc([C@@H]3C4=C(CCCC4=O)N=C4ONC(C)=C43)cc2)cc1	101481694	ZGPIJRAJIFQUOQ-QHCPKHFHSA-N	444.487	4.364	30	3	IIEF	
COc1ccc(CNc2nc(C#CC3(O)CCCCCC3)nc3c2ncn3C(C)C)cc1	13834579	FNWAMEIUHBOYFJ-UHFFFAOYSA-N	433.556	4.465	30	1	IIEF	
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN(C)CCN(C)C	45189058	BTBAREVQDNGCBR-UHFFFAOYSA-N	442.563	4.480	30	1	IIEF	
CC1=C2[C@H]3OC(=O)[C@]4(CC(c5ccc(Br)cc5)=NO4)[C@@H]3CC[C@@]2(C)C=CC1=O	96906657	CEKSESOYUQCUEG-QTLGSODGSA-N	442.309	4.109	30	1	IIEF	
COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N[C@@H]2C[C@H]3CC[C@H]2C3)c1	299844872	HCQYLLROILRLQM-LUFCQUEKSA-N	441.535	4.162	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCCCC2=O)c(F)c1	587894698	WEQDCGNOBMPWJB-UHFFFAOYSA-N	433.310	4.360	30	1	IIEF	
COc1ccc(Cl)cc1C#CCc1c(Br)c(=O)n(-c2ccccc2)n1C	587899627	GWHRPXOUOMQSBL-UHFFFAOYSA-N	431.717	4.195	30	1	IIEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=C[C@H](CC)OC(=O)C(C)=CC)CC[C@H]2[C@@H](O)C1=O	2356494669	MAHUUZUJVGCQBM-TWULOBRBSA-N	446.584	4.321	30	1	IIEF	
C[C@@H]1C2=C(CC[C@H]1[C@@H](C)[C@H]1[C@@H](O)C[C@@H](C)CN1C)C1=CC(=O)[C@@H]3C[C@H](O)CC[C@]3(C)[C@@H]1C2	2356680414	IBEOCWMHXLQQTF-GYCUFEGUSA-N	441.656	4.363	30	1	IIEF	
CC(C)(C)NC(=O)[C@@H](c1ccc(C#N)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21	95569349	WVDGEVCIHZGGCG-JOCHJYFZSA-N	426.476	4.032	30	3	IIEF	
C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1	27310384	WAYYMKPBMLBLMG-HNNXBMFYSA-N	432.480	4.117	30	1	IIEF	
CC(C)c1nc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	27570221	FLRXQOMZWCPUJQ-UHFFFAOYSA-N	433.556	4.282	30	1	IIEF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4Cc5cc(C#N)c(=N)n(C(C)=O)c5[C@@]4(C)CC[C@@H]32)C1	31905206	LYMOVALYYNOQPM-SXUTZIHKSA-N	447.579	4.408	30	1	IIEF	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23C[C@@H]4CC(C[C@@H](C4)C2)[C@H]31	95556719	AHOHHOLUYZWALT-XTXQRNTMSA-N	439.508	4.102	30	1	IIEF	
C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@H](C)N(C)C(C)=O)[C@@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13	118916786	CSOBXDYXHKEOPC-QUXRRAHWSA-N	428.661	4.381	30	1	IIEF	
CC(C)=C[C@H](C)C[C@H](C)/C=C/C(=O)NC1=C[C@](O)(CCCCC(=O)O)C=C(Cl)C1=O	473126432	TXGICURJQBELHX-HMDASIFFSA-N	437.964	4.253	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(c2ccccc2Br)N1	587680669	UYSSJBRLUFJHLD-BTDLBPIBSA-N	427.111	4.327	30	1	IIEF	
CCOC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2s1	587898449	IQPWRCDQUWRNCE-UHFFFAOYSA-N	447.343	4.490	30	1	IIEF	
CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1cccnc1	2356309204	LUZZNQPLVDPMLS-GVAUOCQISA-N	444.579	4.244	30	1	IIEF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO)C(C)C	2356587347	IDTMHOFYBYHYCU-FIQVWFEFSA-N	446.672	4.469	30	1	IIEF	
C=C1CCN([C@@H](CC(C)C)C(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccccc21	12479195	GJGHGWKBRWHDQR-NRFANRHFSA-N	428.554	4.156	30	3	IIEF	
C=C(C(=O)NCc1cn(Cc2ccc(C)cc2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	103248186	DPFYHQACIDJVRD-LXBDKUERSA-N	432.568	4.149	30	1	IIEF	
O=C(CCCCC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2s1)NO	299829801	VIYBXSHWCILBRJ-UHFFFAOYSA-N	437.884	4.232	30	1	IIEF	
N#Cc1ccc(Oc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1	587887230	GJCAVOSRMYVWBE-UHFFFAOYSA-N	437.286	4.158	30	1	IIEF	
Cn1ccc2c(-c3ccc(OCC4(C)CCNCC4)c(C(F)(F)F)c3)nc(C#N)nc21	1772582920	NEOUOOCYIYRPCD-UHFFFAOYSA-N	429.446	4.294	30	1	IIEF	
CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3ccccc3F)S2)S[C@]1(C)c1ccccc1	1857650611	FCAPUFHVWJKRAO-NYXAKURHSA-N	440.525	4.125	30	1	IIEF	
CC1(C)O[C@@]23O[C@H]1C(=O)C=C2[C@@H]1CC[C@@H]2Cc4c([nH]c5ccccc45)[C@]2(C)[C@]1(C)C[C@@H]3O	2356369633	SMUWWVMLCRYVKW-HJKGXJDISA-N	433.548	4.178	30	1	IIEF	
C[C@@H](Cc1ccc(C2CN(c3ccc(OCC4CC4)cc3)C2)cc1)NC(=O)C1(C#N)CC1	149635878	BGNUDRVLTVLHAZ-IBGZPJMESA-N	429.564	4.430	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cccc(Cl)c2F)c2ccccc2c1=O	473165436	CEDKMTAVGKVXIE-GRSHGNNSSA-N	429.831	4.030	30	1	IIEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1ccc(C(=O)OC)cc1O[C@@H]1CCOC1	587924873	MGLUMFOGUADRGS-LJQANCHMSA-N	435.476	4.369	30	1	IIEF	
CCCCCCCCCCC[C@@H]1CCN[C@H](C(=O)N[C@@H](CO)[C@@H](O)c2ccccc2)C1	1857575016	VDKOTIHUWDZAJK-VZVHPENPSA-N	432.649	4.486	30	1	IIEF	
COC(=O)[C@H](CC[C@H]1C[C@@H](OC)N(C(=O)OCc2ccccc2)C1)/N=C/c1ccccc1	6040570	GBRRITNADBFKAB-SXWHPDETSA-N	438.524	4.059	30	1	IIEF	
COc1cc2c3c(c1)O[C@](c1ccc(C#N)cc1)(c1c(N)sc4c1CCC4)[C@@H](C2)C3=O	587454546	YNKBOVADIZRSJI-BVZFJXPGSA-N	428.513	4.390	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1O[C@@H](C)C(=O)O	587880063	CGGJQTASSNZJDH-HNNXBMFYSA-N	434.319	4.173	30	1	IIEF	
C[C@@H](O)CNC1=C(Cl)C(=O)c2ccccc2[C@@]12NCCc1cc(-c3ccccc3)ccc12	962667731	MSTSQTRDPQPLAB-XGCWNURASA-N	444.962	4.360	30	1	IIEF	
O=[S@@](CC#Cc1c(C#CCO)sc2ccccc12)c1c(F)c(F)c(F)c(F)c1F	1857647698	CGNWRWIPYJAOHH-LJAQVGFWSA-N	440.414	4.100	30	1	IIEF	
CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)[C@@H](O)[C@@H](O)CCCCCC	2356590029	BXFPGPRDNQSKKM-NJRQHTIISA-N	445.685	4.218	30	1	IIEF	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)sc2c1CC[C@H](C)C2	28565335	WXBHDDCECOGPCJ-ZDUSSCGKSA-N	436.555	4.073	30	1	IIEF	
CCCCNC(=O)c1cnc(NCCc2ccccc2OC)nc1-c1ccc(C#N)cc1	82154674	VBOUSIOPMUGVKG-UHFFFAOYSA-N	429.524	4.208	30	1	IIEF	
O=C(c1ccccc1F)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@H]21	95877768	HRLUQIICFQACSL-LZYPDUGYSA-N	444.481	4.354	30	1	IIEF	
COc1cc(OC)cc(N(CCCC#N)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	199823077	WAHZMINPROSVEH-UHFFFAOYSA-N	428.496	4.489	30	1	IIEF	
C#CCNC(=O)Nc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587752246	DLSDYHSQBVPDKB-ZSEKCTLFSA-N	430.321	4.141	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(COC2CCOCC2)c1	587882440	ZXSNIENCRWFFCS-UHFFFAOYSA-N	432.347	4.399	30	1	IIEF	
O=Cc1csc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587897130	VNPDTZCHQVSFDB-UHFFFAOYSA-N	431.138	4.340	30	1	IIEF	
CC1(C)OB(c2ncc([C@H]3c4ccsc4CCN3Cc3ccco3)s2)OC1(C)C	962701202	CXPZLKPAMWOPFY-GOSISDBHSA-N	428.388	4.245	30	1	IIEF	
CC[C@H](C)C[C@H](C)C=C(C)C=CC=CC(O)=C1C(=O)N[C@@H]([C@H](O)c2ccc(O)cc2)C1=O	2356649475	NKHVQSJVSMTQID-WYWCTVAXSA-N	439.552	4.436	30	1	IIEF	
C[C@@H](C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC#N)c1ccccc1OC(F)(F)F	82065620	ZGXUZPJVRPNYSK-YJBOKZPZSA-N	449.429	4.014	30	1	IIEF	
Cc1ccc(CCOCC#Cc2cccc(C#CCOCCc3ccc(C)cc3)[n+]2C)cc1	95580918	QBLIMPFEPKNFGN-UHFFFAOYSA-N	438.591	4.350	30	1	IIEF	
COc1ccc(-c2csc(/N=C3\NC(=O)/C(=C/c4ccc([N+](=O)[O-])o4)S3)n2)cc1	98084963	YSIAASXSCUUHKJ-ZSOIEALJSA-N	428.451	4.212	30	1	IIEF	
O=C[C@]1(Cc2cccc(Br)c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587538210	DIKABCWOTLPLHX-UGKGYDQZSA-N	439.261	4.297	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(N2CCCS2(=O)=O)cc(C(F)(F)F)c1	587914140	ZZJYCUFKFGPWSO-UHFFFAOYSA-N	429.847	4.307	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2cc(N)ccc2F)cc1	587916163	DSBAUPFSGOGJFM-UHFFFAOYSA-N	430.888	4.271	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)CSc2n[nH]c(C)n2)ccc1OC	587919431	OXJHCXOSISGXNO-UHFFFAOYSA-N	427.913	4.159	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C=CC(C)(C)O2	2356756272	NLQOBJQZHZAQFY-SFHVURJKSA-N	436.460	4.241	30	1	IIEF	
Cc1cc(C)c(N(C)S(=O)(=O)c2ccc(Sc3ccccc3)cc2)c(C(=O)NO)c1	26281525	RRSNDPJAXNKWJB-UHFFFAOYSA-N	442.562	4.399	30	1	IIEF	
C[C@H]1C(=O)N(CCCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1	38148526	YTFHQLIRKKZGSE-KQMYFLNBSA-N	425.920	4.249	30	1	IIEF	
CC(C)=CCc1c(O)cc(O)c2c1O[C@]13C(=C[C@@H]4C[C@H]1CO[C@@]3(CC=C(C)C)C4=O)C2=O	95586650	QSJAAIXXDPZJDI-PNNQTHCFSA-N	436.504	4.191	30	1	IIEF	
COCc1ccccc1[C@H]1C(C(=O)C(C)C)=C(O)C(=O)N1c1ccc(-c2noc(C)n2)cc1	96176662	KTQDNGHADJSZQW-NRFANRHFSA-N	447.491	4.317	30	1	IIEF	
O=C(NO)c1ccc2c(c1)C[C@H](Nc1nccc(-c3ccc(C(F)(F)F)cc3)n1)CC2	113846252	HFIVCMJWKICFLR-GOSISDBHSA-N	428.414	4.251	30	1	IIEF	
COC(=O)c1ccc([C@H]2C(C(=O)C(C)C)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1	143736496	PTQKJRSUGYCEKS-QFIPXVFZSA-N	446.503	4.118	30	1	IIEF	
CC[C@H](C)[C@H](C[C@H](S)CCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	253634201	QNFZZYTZOCVPOY-VQROGVPDSA-N	443.609	4.488	30	1	IIEF	
COc1ccc(C(=O)N2CCc3c(sc(NCc4ccc(C#N)cc4)c3C#N)C2)cc1	299865954	UWTWYWUGUSRIRO-UHFFFAOYSA-N	428.517	4.311	30	1	IIEF	
CC[C@@H](C)c1[nH]c2c([N+](=O)[O-])cc(S(=O)(=O)Nc3ccccc3OC)cc2c1C#N	587620484	CXXVQMGBYRSKMD-GFCCVEGCSA-N	428.470	4.271	30	1	IIEF	
COC(=O)c1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1	587887010	ZMLVSLSAVBIFKS-UHFFFAOYSA-N	427.287	4.039	30	1	IIEF	
CCCCNS(=O)(=O)c1ccc(-n2cc(C#Cc3cc(Cl)ccc3OC)cn2)cc1	587918563	WXLPKPNFEWXANM-UHFFFAOYSA-N	443.956	4.013	30	1	IIEF	
C=CC[C@@]12CCN(C)[C@@H]1n1c3nc4ccc(OC)cc4cc3c(=O)c3cc(OC)cc2c31	1772628118	HZDGKUJERRARQN-FTJBHMTQSA-N	427.504	4.382	30	1	IIEF	
CC(=O)OC=C(CCOC(C)=O)[C@@H]1C[C@H]2O[C@@]2(CCC=C(C)CCC=C(C)C)C(=O)O1	2356535403	YEENEYCFDXJHTE-WMTXJRDZSA-N	434.529	4.313	30	1	IIEF	
CC[C@@H](C)[C@H](S)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	29549650	GCAAQVSJZSXZDY-ZKMOHVOUSA-N	429.582	4.098	30	1	IIEF	
O=C(/C=C/c1ccc(/C(=C\c2ccc(OC3CCCC3)cc2)C(=O)NC2CC2)cc1)NO	59282959	VTGUEGKMXRAXID-QUQKUNPASA-N	432.520	4.346	30	1	IIEF	
C/C(=N\C(C)C)C1=C(O)C=C2Oc3c(/C(C)=N/C(C)C)c(O)c(C)c(O)c3[C@@]2(C)C1=O	82052969	RPYLKPHQNFLXOK-CDXMMPNXSA-N	426.513	4.422	30	1	IIEF	
COc1cc(C(=O)/N=C(/N)Nc2cccc(-c3cc4ccccc4[nH]3)c2)cc(OC)c1OC	84653048	YNLHOWKIBTVLJY-UHFFFAOYSA-N	444.491	4.428	30	1	IIEF	
COC(=O)c1cc(Cl)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587892838	FETFUWACCCSOJI-UHFFFAOYSA-N	428.674	4.283	30	1	IIEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1nn(-c2ncccn2)cc1Br	587941936	YHSQOJUVKBFIPT-UHFFFAOYSA-N	438.285	4.153	30	1	IIEF	
COC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1	34806471	YIMGOTKXGRSQTQ-UHFFFAOYSA-N	447.438	4.280	30	1	IIEF	
C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C[C@H]1OC(=O)/C(C)=C\C	35849509	RYCPLJPOJZTHII-GTTFQKNCSA-N	432.557	4.434	30	1	IIEF	
CN(C)CCO/N=C1/C(c2c(O)n(C)c3c(Br)cccc23)=Nc2ccccc21	40565118	HITUNSGAOLHVND-HKOYGPOVSA-N	441.329	4.063	30	1	IIEF	
COc1cc(CN2C[C@H]3N[C@@H](C2)[C@@H]3c2ccc(-c3ccc(C#N)cc3)cc2)cc(OC)c1	100108016	YFMKCBSNBMZWEO-LGKQTMLJSA-N	425.532	4.182	30	1	IIEF	
O=C(Nc1cccc(C(F)(F)F)c1)c1ccnc(N2CCc3nc(CS)ncc3C2)c1	169710089	HQNFODVPWHXUFO-UHFFFAOYSA-N	445.470	4.135	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2cc(Br)cnc2c1	587888947	SYQXUJFPDNDMGR-UHFFFAOYSA-N	449.135	4.410	30	1	IIEF	
COc1cc(N2C(=O)[C@@H](Oc3ccccc3)[C@H]2c2ccc(C#N)cc2)cc(OC)c1OC	653687102	ONCIVRUQKPDGLB-VWNXMTODSA-N	430.460	4.120	30	1	IIEF	
Cc1cc(C)cc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)c1	1857544621	QHYKRKIRKOWHKP-QGCFADIRSA-N	439.515	4.402	30	1	IIEF	
C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)S(=O)(=O)c2ccccc21	12478884	ZOHHECRIWFWAMO-DEOSSOPVSA-N	446.572	4.022	30	3	IIEF	
N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4055603	QIIMPUNKZSHKBN-WMZOPIPTSA-N	433.251	4.023	30	1	IIEF	
COC(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)OC)c(O)c3)cc2)cc1O	12403166	ZVEDQQFECQGMEO-BKHCZYBLSA-N	432.432	4.172	30	1	IIEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	19634000	OSEINERHBUGWFS-WLNXQCBNSA-N	441.524	4.028	30	1	IIEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CC[C@@H]2C=C[C@@H]3[C@@H](O)C=CO[C@@H]3[C@H]2C1	85544800	WCTBBJXLXOREDQ-JGUJFXMRSA-N	437.624	4.249	30	1	IIEF	biogenic,in-vitro
CCCCCCOC[C@@]12C[C@@H]3[C@H](C)[C@@H](O)C[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100883910	KPSOPKVMQZAVMV-RHMMXQQGSA-N	432.601	4.479	30	1	IIEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)C1=O	587038444	IBAYSRFWCSLPTA-VIFPVBQESA-N	434.237	4.137	30	1	IIEF	
COc1cc(-c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)ccc1OCC(=O)NC(C)C	587223832	NWYCGBBZYSVECB-UHFFFAOYSA-N	432.402	4.032	30	1	IIEF	
O=CC(C=O)c1ccc(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1[N+](=O)[O-]	587262388	UATREZVESZDPHS-UHFFFAOYSA-N	427.722	4.172	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nn([C@H]2CCCCO2)c2ncccc12	587890360	CHDZWEABXDVZTA-OAQYLSRUSA-N	443.334	4.148	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccc(Br)cn12	587890361	CHUVTEXILIPZFD-UHFFFAOYSA-N	437.124	4.114	30	1	IIEF	
COC(=O)[C@@H](NC(=O)[C@@H](Nc1ccc(C#N)c2ccccc12)C(C)(C)C)c1ccc(O)cc1	45187507	FVJXYLMGSMWGIL-XZOQPEGZSA-N	445.519	4.274	30	1	IIEF	
CCCCCCCNC(=O)Nc1cc(/C=C/C(=O)NO)ccc1OCCN(CC)CC	96939271	PQKKFQPVWOVMPA-WYMLVPIESA-N	434.581	4.018	30	1	IIEF	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O	100168589	NWGKJDSIEKMTRX-MRUXJTGESA-N	428.610	4.049	30	1	IIEF	endogenous,in-man
C#CCCCCO[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1OCCCCC#C)[C@@H]23)OCO5	103269024	YRYQKYQKZMYOOT-YVHASNINSA-N	447.575	4.404	30	1	IIEF	
O=C1CCCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(CCCCS1(=O)=O)N2	103303520	VVARWESPYAHNMQ-KRWDZBQOSA-N	440.334	4.092	30	1	IIEF	
CN/C(=C1\C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@H]1c1cccnc1O)C(C)C	261095983	FKGCQWVQFNOEJO-PJJVALNESA-N	433.533	4.302	30	1	IIEF	
CC(C)(C)C(=O)Nc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnc1C#N	587580198	RMZDQUNYFCBWEB-OFNKIYASSA-N	443.459	4.346	30	1	IIEF	
CCCNc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C#N)cc1[N+](=O)[O-]	587877997	XIXITNUPDGXRKC-UHFFFAOYSA-N	445.306	4.306	30	1	IIEF	
CC1(C)OB(c2ccc([C@H]3NCCc4c(Cl)cc(Cl)cc43)cc2[N+](=O)[O-])OC1(C)C	963122432	OFPKRDLXJMWOMZ-LJQANCHMSA-N	449.143	4.436	30	1	IIEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@H]1CCC(C)C)C3	2356589795	SKBHDYXJLWDAEW-XLNZFTOWSA-N	430.497	4.026	30	1	IIEF	
CC(=O)c1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1	13679728	GAFBIUNXSWKZSH-UONOGXRCSA-N	445.445	4.306	30	1	IIEF	
CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	100003242	PMISPNORJONCHB-SIPDDEDLSA-N	438.520	4.198	30	1	IIEF	biogenic,in-vitro
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2([C@@H](O)C#Cc2ccccc2)[C@]13C(=O)O	169330274	XOWPLIWTGFHDCN-FFGLEBOOSA-N	432.560	4.324	30	1	IIEF	
N#Cc1ccc(OCCCN2CCC([C@@](O)(C3CCCC3)[C@H]3CCCCN3)CC2)cc1	223008281	LTAPSQXEAMMRAL-FTJBHMTQSA-N	425.617	4.103	30	1	IIEF	
N#CCCC[C@@]1(c2cccnc2Cl)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21	962640812	XDLZWLYQHQBGGA-LIRRHRJNSA-N	439.821	4.170	30	1	IIEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@@]2(C)[C@@H](c3ccc4c(O)nc(O)nc4n3)CC[C@H]12	587560134	CEOCIBZVRUHQAZ-JITGDNCHSA-N	449.551	4.022	30	1	IIEF	
C[C@@](O)(COc1cccc(OC(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	1857604489	OQFPCPGEYSFDCN-QGZVFWFLSA-N	448.319	4.244	30	1	IIEF	
C=C(C=CC)[C@H](O)C1=CC(=O)C2=C(O[C@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@@H](C)[C@]4(C)C2)C1=O	2356518236	KCQFTYLKISEUKX-RHNLACCJSA-N	440.580	4.204	30	1	IIEF	
N#Cc1ccc(Cn2cncc2CN[C@@H]2Cc3ccccc3CN(c3ccccc3)C2=O)cc1	13589492	DZJIZUHWPKFMQZ-HHHXNRCGSA-N	447.542	4.051	30	1	IIEF	
O=C(NC1CCCCC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1	73219785	OINRDKHSDNWICI-NDEPHWFRSA-N	444.575	4.350	30	1	IIEF	
COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCCC2)c1	95581849	GGGWWDSRONFGRD-NRFANRHFSA-N	443.551	4.332	30	1	IIEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cccc(C(=O)N3CCc4ccccc4C3)c2)cc1	169706297	JTZZVQDMYPDVLB-NRFANRHFSA-N	436.555	4.352	30	1	IIEF	
COc1ccc(/C=C2\CC(C(=O)N3CCOCC3)C/C(=C\c3ccc(OC)cc3)C2=O)cc1	1772615042	QSFLHZPPOYXXBN-YHARCJFQSA-N	447.531	4.009	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)CC(C)C)CC[C@H]1C)[C@H]2OC(=O)C(C)=CC	2356524875	FEOSJJVOVOZLPO-CGPZZGQMSA-N	432.557	4.378	30	1	IIEF	
COc1ccc(C(=O)N2CCC3(CCCN(C(=O)Nc4cccc(C#N)c4)C3)CC2)cc1	4238069	ORFXDWZVDOOHOL-UHFFFAOYSA-N	432.524	4.117	30	1	IIEF	
N#C/C(=N/OCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)c1ccccc1	28647278	BDVJQCCGRGFPTB-BRPDVVIDSA-N	434.402	4.371	30	1	IIEF	
C[C@@H]1CC/C(=N/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C(=O)O)c(=O)n21	40639824	SLXGOVTVKXMTGY-IBQFEYCWSA-N	448.323	4.150	30	1	IIEF	
CC(=O)c1cccc(/N=C2\S/C(=C\c3ccc(OCC(=O)O)cc3)C(=O)N2C(C)C)c1	96910669	SEWWOXAMRXYVTL-QIHMZKLSSA-N	438.505	4.365	30	1	IIEF	
C#Cc1cccc(Nc2ncnc3cc(OCC)c(NC(=O)/C=C/CNC4CC4)cc23)c1	473121813	GZYMSFBPJKRTBZ-RMKNXTFCSA-N	427.508	4.000	30	1	IIEF	
CCCCCCCC(=O)NCCCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1	587227858	AWHIVFTVKPTQGS-UHFFFAOYSA-N	433.496	4.266	30	1	IIEF	
COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC(F)F	587892582	UKZBYAPTYRPLFD-UHFFFAOYSA-N	442.245	4.092	30	1	IIEF	
NCc1csc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n1	587897383	AHIBJVFYHFUGQJ-UHFFFAOYSA-N	430.360	4.286	30	1	IIEF	
N#CCCC[C@]1(c2cccnc2Cl)N[C@H](C(=O)O)Cc2cccc(OC(F)(F)F)c21	962640808	XDLZWLYQHQBGGA-IFXJQAMLSA-N	439.821	4.170	30	1	IIEF	
C=C(CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO)C(C)C	2356587348	IDTMHOFYBYHYCU-HLIQHCOUSA-N	446.672	4.469	30	1	IIEF	
CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](COC(C)=O)CC[C@H]2[C@]1(C)C(O)=C1C(=O)NC(=CC)C1=O	2356723132	ZEVPNJWGCJYOJZ-UJEIRELNSA-N	427.541	4.155	30	1	IIEF	
Cc1n[nH]cc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N	95585423	ZAMQTDZWYRODPR-UHFFFAOYSA-N	437.506	4.306	30	1	IIEF	
CCOc1cc(C)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N	473201082	VIROLKPPURJAOO-UHFFFAOYSA-N	427.457	4.393	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cncc(Br)c2)N1	587684824	PSLWSMCSSIIDND-BMLIUANNSA-N	439.126	4.437	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)s1	587919092	GGGXWCYRUCHVPJ-UHFFFAOYSA-N	447.921	4.309	30	1	IIEF	
C=CCOc1ccc(OCC=C)n1-c1nc(S)ncc1C(=O)Nc1cccc(F)c1	587946387	SELOYDBJJMBBNK-UHFFFAOYSA-N	426.473	4.077	30	1	IIEF	
COc1ccc(C(=O)/C=C/c2ccc(Oc3nnnn3-c3ccccc3)cc2)cc1OC	1857612426	FYDZBVJOENTINI-GXDHUFHOSA-N	428.448	4.368	30	1	IIEF	
C[C@@H]1C[C@H](O)[C@]2(OC1=O)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356504780	FPDVRKAPLKDJHR-KOAFLFSHSA-N	440.580	4.196	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)C(=O)CC[C@@H]2O[C@]21C	2356713179	BIFKZMRQMUVZIN-HHZWTZSVSA-N	444.524	4.315	30	1	IIEF	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)CCC(=O)O)C[C@]12C	2356731328	JBBNFGYRYNBDIH-RBSJXWHQSA-N	430.541	4.110	30	1	IIEF	
C[C@H]1CCc2ccccc2N1/C(=N\O)c1cccnc1Oc1ccc(-n2cncn2)cc1	72182966	NQTQYNGKQVNWNI-JXJSSXHOSA-N	426.480	4.432	30	1	IIEF	
COc1ccc2nc(-c3ccc(F)cc3)cc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4/C=N/O)c2c1	101924858	FWDRGIBJBIBPJA-GQXOEDTBSA-N	435.499	4.253	30	1	IIEF	
C#CCn1c(=O)c(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc2cc(C)ccc21	473084722	UEAPCWAQDLZZJI-YIHQGYFMSA-N	441.483	4.395	30	1	IIEF	
N#CC[C@]1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC[C@@H](NCc2ccccc2)CC1	1772648042	BGLUIKXULQMNGE-IHRKKFBRSA-N	446.530	4.206	30	1	IIEF	
CCC(=O)O[C@@H]1[C@H](C)C[C@]2(OC(C)=O)C(=O)C(C)=C[C@@H]3[C@H](CC[C@]4(C)O[C@@H]4[C@@H]12)C3(C)C	2356553849	FJUTYVOFDSVDGI-MKWRMACCSA-N	432.557	4.005	30	1	IIEF	
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCC(O)CC1	45227499	SQMMODSVEBFZMA-UHFFFAOYSA-N	441.531	4.443	30	1	IIEF	
CCCCCCOC[C@]12C[C@@H]3[C@H](C)[C@@H](O)C[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100883916	KPSOPKVMQZAVMV-CFLKHRDMSA-N	432.601	4.479	30	1	IIEF	
CC(C)=CC[C@]12C[C@H](C(C)(C)O)OC1=C(C[C@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	104378432	KXYBBCKZQBTXQB-RYUVBPIJSA-N	432.557	4.330	30	1	IIEF	endogenous,in-man
CC(C)Oc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N	473201226	ZSAUBQCPWJSBNE-UHFFFAOYSA-N	427.457	4.473	30	1	IIEF	
O=C1Nc2ccc(Br)cc2/C1=C1/Nc2cc(Br)ccc2/C1=N\O	1772618536	KMJFYXNUGZPPAZ-WQGZHNTLSA-N	435.075	4.179	30	1	IIEF	
Cc1ccc(S(=O)(=O)Nc2ccccc2N=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	254071121	PVSJIHNLCUMDBL-UHFFFAOYSA-N	440.437	4.363	30	3	IIEF	
C=C(C)C[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118925048	BOFQEAOKHODQKR-MWMWQUOISA-N	434.661	4.301	30	1	IIEF	
COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N[C@H]2C[C@H]3CC[C@H]2C3)c1	299844871	HCQYLLROILRLQM-DMKCZBPRSA-N	441.535	4.162	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	8681283	VOKBOMKQXKLQSI-ACZMNJKXSA-N	438.520	4.198	30	1	IIEF	
C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccc([N+](=O)[O-])cc3)C(=O)CCC2)cc1	27315271	XTNVLKWVADSCKB-HNNXBMFYSA-N	432.480	4.117	30	1	IIEF	
C#CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	29127394	MGBIUWWOXMHKFE-DIENXTIDSA-N	429.645	4.143	30	1	IIEF	
CC(=O)O[C@H]1C[C@]2(C)[C@@H](CC[C@@H]3O[C@@]32C)[C@@]2(C[C@@H](c3ccoc3)O[C@@H]2OC(C)=O)[C@@H]1C	31872269	VUPLMTRSSLQGTH-JKBKQTOESA-N	432.513	4.162	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C(C)=C\C)[C@@H]1[C@H]2OC(=O)CC(C)C	138209542	BCKMCHMSWVUZES-MIFJXOKWSA-N	432.557	4.378	30	1	IIEF	
C[C@H](N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)c(F)c3)n2)[C@@H](C#N)C1)C1CC1	221857008	YPQOKSCPCUXNNO-IRHLFGLPSA-N	444.942	4.140	30	1	IIEF	
COC(=O)c1nccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc12	587887827	BLQIUQXLSWUDHD-UHFFFAOYSA-N	427.287	4.039	30	1	IIEF	
C=CCSc1nn2c(/C=N/N=C3NC(=O)[C@H](CC)S3)c(-c3ccccc3)nc2s1	1857547373	XFTFWFYGUMLUOK-HXJASHHUSA-N	442.595	4.067	30	1	IIEF	
COc1ccc(CNc2nnc(NC3CCC(O)CC3)c3ccc(C#N)cc23)cc1Cl	12360842	JOWCQLYFAGMJKY-UHFFFAOYSA-N	437.931	4.491	30	1	IIEF	
CC[C@H](C)NC(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1ccc(C#N)cc1	82159840	QBXNYSGXQNCOST-KRWDZBQOSA-N	429.524	4.207	30	1	IIEF	
CC(=O)CCC(=O)OCC[C@@]12C[C@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	253638663	SCBRQYALIKAGRM-BTRPGOPCSA-N	444.568	4.214	30	1	IIEF	
N#Cc1nc(Cl)cc2nc([C@@H]3C[C@H]4CCCC[C@H]4N3S(=O)(=O)c3ccccc3)[nH]c12	586960778	OLWLVNXPXKUARK-XWIAVFTESA-N	441.944	4.177	30	1	IIEF	
Cc1onc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c1C=O	587883378	IXKZACMWEVFJPS-UHFFFAOYSA-N	427.287	4.480	30	1	IIEF	
CC(C)[C@@H](Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(=O)O	587886777	YGJVVXZPUVUOGC-OAQYLSRUSA-N	434.319	4.192	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NCc2ccccc2)o1	587890401	FJGCFTKVQXPIMC-UHFFFAOYSA-N	441.314	4.227	30	1	IIEF	
N#CC1(C#N)[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]2CSCN2[C@@]12C(=O)Nc1ccccc12	1772646259	UNYJEQTYRDMVDT-LQWHRVPQSA-N	441.343	4.347	30	1	IIEF	
N#Cc1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@H](O)[C@H]2Cc2ccccc2)ccc1F	299847433	DIKLLMZRODYYHG-CYXNTTPDSA-N	443.522	4.196	30	1	IIEF	
COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3cc(C#N)c(C#N)cc3[nH]1)C(=O)OC2	586914964	DCQMOXLNSWPETN-PQMHYQBVSA-N	442.475	4.121	30	1	IIEF	
CC=C(C)C(=O)Oc1cc(COC(=O)[C@H](C)CC)ccc1[C@@]1(COC(=O)[C@H](C)CC)CO1	2356462820	GHGSDMUHIKZPKX-RYUVBPIJSA-N	446.540	4.462	30	1	IIEF	
CC(=O)OC[C@@H](C)c1c(O)c(OC(C)=O)c2c(c1O)C(=O)C(O)=C1C(C)(C)CCC[C@@]12C	34609642	KSHBYAFCTIHCOD-YDGUKXNOSA-N	446.496	4.166	30	1	IIEF	biogenic,in-vitro
N#Cc1cc(-c2ccnc(Nc3cnn(C[C@@H]4C[C@@H]4C#N)c3)c2)ccc1OC1CCOCC1	146431790	NDSBUHYDEKJESH-CTNGQTDRSA-N	440.507	4.278	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(Br)c1	587878400	BITRFWSXEGPCHF-UHFFFAOYSA-N	441.108	4.165	30	1	IIEF	
CC(C)CS(=O)(=O)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587896267	NZWQIOHCVGFKBW-UHFFFAOYSA-N	438.376	4.134	30	1	IIEF	
O=[S@](CC#Cc1c(C#CCO)sc2ccccc12)c1c(F)c(F)c(F)c(F)c1F	1857647697	CGNWRWIPYJAOHH-GDLZYMKVSA-N	440.414	4.100	30	1	IIEF	
CCCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@H]2C1=O	3190569	GZOMTJARUPYCTD-QDBPJBAASA-N	437.495	4.225	30	1	IIEF	biogenic
N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cl)c(Cl)c1	28529723	BNAFFKOTSISKMR-UHFFFAOYSA-N	443.338	4.296	30	1	IIEF	
CCN(Cc1ccccc1)C(=O)c1cnc(NCCCOC)nc1-c1ccc(C#N)cc1	82158966	WVYSSPCYMCOBPS-UHFFFAOYSA-N	429.524	4.126	30	1	IIEF	
N#Cc1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@@H]2Cc2ccccc2)c1	98084750	KVIQOVBLAYGLMI-UODIDJSMSA-N	425.532	4.057	30	1	IIEF	
CCOC(=O)[C@H](C)Oc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587881926	GJXAWYIMMHYYRO-HNNXBMFYSA-N	434.319	4.034	30	1	IIEF	
C[C@H]1CCN(CCOc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)C1	587886750	XRKCYCZMUGMSOO-SFHVURJKSA-N	445.390	4.424	30	1	IIEF	
COc1cc(/C=C/C(=O)c2ccc(C(F)(F)F)cc2)ccc1OCCN1CCOCC1	1772577027	KIECEXAXYYCYLF-KRXBUXKQSA-N	435.442	4.321	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)/C(C)=C/C)[C@H]1[C@@H]2OC(=O)/C(C)=C/C	13299778	SRBBDMVRDLLMJD-GAMDLKLISA-N	430.541	4.298	30	1	IIEF	in-man
COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cn2)c1	28376555	IGYNXVNTBCJLMY-UHFFFAOYSA-N	435.487	4.462	30	1	IIEF	
N#Cc1ccc(F)c([S@@](=O)c2nc(-c3cnn4ccc(Br)cc34)cs2)c1	103299156	UNTDJUFUITUYFH-SANMLTNESA-N	447.314	4.398	30	1	IIEF	
O=C1CS/C(=N\N=C2[C@H]3CCC[C@H]2[C@H](c2cccc(F)c2)N[C@@H]3c2cccc(F)c2)N1	195339855	MXTYHNOCPHYWDK-JYAXBFRTSA-N	440.519	4.342	30	1	IIEF	
CCn1c(C)nc2cc(C(=O)O)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21	587888306	FVKDZMOGHLETNQ-UHFFFAOYSA-N	444.318	4.080	30	1	IIEF	
CCCCCC=CC[C@]1(OC(C)=O)C=CC(=O)[C@@H]1CC=C[C@@H](CCC(=O)OC)OC(C)=O	2356469654	VWJUUGIJMNKUPQ-HWBMXIPRSA-N	448.556	4.401	30	1	IIEF	
CC(C)C[C@@H](C=O)NC(=O)[C@@H](CCS(=O)(=O)c1ccc2ccccc2c1)CC(C)C	1893722	ZIHDCWGBLPZTRG-VXKWHMMOSA-N	431.598	4.396	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc2c1=O	101546787	QANIVAYNKKIVHS-JMIUGGIZSA-N	429.831	4.030	30	1	IIEF	
CCOC(=O)C[C@]1(c2cccc(C#N)c2)N[C@H](C)Cc2ccc(F)c(Br)c21	587730637	HBZLFLYPLULNIU-LRTDBIEQSA-N	431.305	4.191	30	1	IIEF	
CCOC(=O)[C@@H](C)Oc1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879594	VXDLBPKRUPTKCA-OAHLLOKOSA-N	434.319	4.034	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(CC(=O)N[C@@H](C(=O)O)c2ccccc2)cc1	587905852	KRCOTYAFNNTVHK-XMMPIXPASA-N	433.891	4.233	30	1	IIEF	
CC1(C)OB(c2ccc3c(c2)[C@]2(C=CO3)c3c(F)cccc3C[C@@H]3CCCN32)OC1(C)C	963097086	FHWISBHFOVRHTJ-AFMDSPMNSA-N	433.332	4.295	30	1	IIEF	
Cc1c([C@@]2(C)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)c(C#N)c2n1CCC2	963166144	CMLRUGLVTYMCTF-JLTOFOAXSA-N	437.849	4.149	30	1	IIEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2	2356868925	XGAKOAALUFJLRY-BHIFYINESA-N	434.536	4.043	30	1	IIEF	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccc(C)cc2)sc2c1[C@@H](C)CCC2	28565307	BNHHZXJJNKNZKJ-ZDUSSCGKSA-N	436.555	4.388	30	1	IIEF	
CC(C)ON([C@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1	43075517	UMEYNLZNXJZVAP-QFIPXVFZSA-N	448.585	4.338	30	1	IIEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccccc2C(=O)/C=C/c2cccc(O)c2)cc1	73223092	QKKAWMCESKPEIZ-SDNWHVSQSA-N	436.489	4.312	30	1	IIEF	
C#CCOc1ccc(-c2nc3cc(S(=O)(=O)Nc4ccccc4OC)ccc3[nH]2)cc1	587563820	XKVHYOODOMLGJH-UHFFFAOYSA-N	433.489	4.051	30	1	IIEF	
COc1ccnc(-n2cccc2[C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c1C#N	587753507	JJGZRIVJZQUWLK-ODXCJYRJSA-N	441.304	4.278	30	1	IIEF	
COc1ccc(Cl)cc1C#CCc1ccc(C(=O)O)cc1I	587917434	JXZRNNVJCOFGSL-UHFFFAOYSA-N	426.637	4.246	30	1	IIEF	
CN(C)c1ccc(N=C2C=C[C@]3(N[C@H](C(=O)O)Cc4cccc(F)c43)c3ccccc32)cc1	962908321	VFGWLQWKVPCJIT-IGKIAQTJSA-N	441.506	4.425	30	1	IIEF	
C[C@](O)(C#Cc1ccc(N2CCCC2)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1	1911579534	LTXHYTNFLCOJIH-QHCPKHFHSA-N	430.537	4.017	30	1	IIEF	
CO[C@]1(CC=C(C)C)C(=O)[C@@](O)(C(=O)/C=C/c2ccccc2)C(=O)C(CC=C(C)C)=C1O	14594077	YUMQTFFNTQBOGJ-GZCDYTBJSA-N	438.520	4.062	30	1	IIEF	biogenic,in-vitro
CC(C)=CC[C@@H](OC(=O)Cc1c[nH]c2ccccc12)C1=CC(=O)c2c(O)ccc(O)c2C1=O	28771365	KWEFSGAPTWOFSV-JOCHJYFZSA-N	445.471	4.395	30	1	IIEF	
CO[C@](C)(c1ccc(F)cc1)c1ccc(C(=O)N(C)CCCCCCC(=O)NO)cc1	146688839	MCTYXAQJYFJNLQ-DEOSSOPVSA-N	430.520	4.264	30	1	IIEF	
N#Cc1ccc(C(=O)c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(Cl)c1	473092119	ZVLBZKCPVGAIDV-UHFFFAOYSA-N	430.899	4.107	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](C=O)c2ncc[nH]2)N1	587794081	STQSLSROOWBAJY-JRQSSSKMSA-N	428.305	4.072	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-n2cccc2C(=O)O)cc1	587885704	BQVLMAHNQYKGNI-UHFFFAOYSA-N	427.287	4.193	30	1	IIEF	
C[C@](O)(COc1ccccc1OC(F)(F)F)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857608034	DMZILBGBZYYGKW-KRWDZBQOSA-N	448.319	4.244	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)[C@H](C)CC)[C@@H]1[C@H]2OC(=O)C(C)=CC	2356431428	QLTBTKCOKBXUAF-OVRZCPCWSA-N	432.557	4.378	30	1	IIEF	
CC[C@H](C)C(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)C(=O)CC[C@@H]2O[C@@]21C	2356566987	BVRLIAHAPALMLE-QWSATJQASA-N	446.540	4.395	30	1	IIEF	
CCCCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(C[C@@H](C)O)OC=C3[C@H]12	2356621047	NOYCARDZFHRQBB-KIOVBMKUSA-N	430.541	4.322	30	1	IIEF	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccccc2)sc2c1CCC(C)(C)C2	28565587	RJPWFZALKDEYAR-UHFFFAOYSA-N	436.555	4.155	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)ccc1C(F)(F)F	587893103	UJELNMDCLGFZMU-UHFFFAOYSA-N	430.209	4.421	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1c([N+](=O)[O-])nn(Cc2cc(C=O)ccc2OC)c1C	587902796	PKARPIUJDXRQAA-UHFFFAOYSA-N	439.855	4.031	30	1	IIEF	
CC(=O)OC[C@H](O)COC(=O)C[C@H](C)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@@H]2CC[C@@H]1C	2356412044	GJQRIAOKQFVHPL-MEFWWSGBSA-N	436.589	4.238	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C=C(C)C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)C(C)=CC	2356765598	CKRLLHSGECDUOT-ZUKXAPFFSA-N	430.541	4.401	30	1	IIEF	
CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NO[S@@](=O)N2)cc1	3930697	NWZZJFYBFATYKU-YTTGMZPUSA-N	445.548	4.186	30	1	IIEF	
CCCCCCCCCCCCCCCCCCNC(=O)[C@H](CO)NS(C)(=O)=O	43463172	JOHFYLXCZUBOGN-NRFANRHFSA-N	434.687	4.274	30	1	IIEF	
N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@@H](CO)N3)c1	95878672	GUNIHDHNDNIIMI-NIJXNBFTSA-N	427.479	4.354	30	1	IIEF	
CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]1[C@@H]1O[C@@]1(C)CC[C@H]1[C@@H](/C=C(\C)C2=O)C1(C)C	238756239	CLBNVMAQWXNMGF-PKBRFECASA-N	446.584	4.251	30	1	IIEF	
N[C@H](Cc1ccccn1)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885293	YIIGDSJIGVCBPN-HSZRJFAPSA-N	438.358	4.341	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332181	CLJZRRHZNRAMCY-MFSJNOQSSA-N	425.456	4.378	30	1	IIEF	
COc1cc(OC)c(C(=O)/C=C/c2ccc(N3CCNCC3)cc2)c(O)c1CC=C(C)C	1857567985	RCRWNBIKQSFACQ-XYOKQWHBSA-N	436.552	4.224	30	1	IIEF	
C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)ccc(C(=O)C[C@@H](O)c2ccc(O)cc2)c1O	1857654950	GKHNYUTUXQWYDQ-AZHGXDDJSA-N	426.509	4.316	30	1	IIEF	
CCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@H](O)CC(=O)NC1=C[C@](C)(CC)OC1=O	2356433623	OXOAWIMFJLEQMT-ZNNUDVHBSA-N	433.589	4.484	30	1	IIEF	
CCCCCC=CC[C@]1(OC(C)=O)C=CC(=O)[C@H]1CC=C[C@H](CCC(=O)OC)OC(C)=O	2356469655	VWJUUGIJMNKUPQ-RQTOMXEWSA-N	448.556	4.401	30	1	IIEF	
CO[C@@H]1OC(=O)C[C@@H]1[C@@H]1CC=C2[C@]1(C)CC[C@@H]1[C@@]3(C)C=CC(=O)C(C)(C)[C@@H]3C[C@@H](O)[C@@]21C	2356795416	LZKUSLWZFKUZQS-BVXYHWSNSA-N	442.596	4.443	30	1	IIEF	
C=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3cccc(C#N)c3)cc2s1	45255118	KZQKJANBRJXWBV-UHFFFAOYSA-N	438.534	4.425	30	1	IIEF	
C=CCNC(=O)O[C@H]1CC[C@@](CNC(=O)c2cccc3c2OCC3)(c2ccccc2)CC1	100763915	NOZKRCHAOVUCLL-PGCGBBBBSA-N	434.536	4.144	30	1	IIEF	
C=C(C)CN1CC[C@@]23[C@H]4C5=C(OC)C=C[C@H]4C[C@H]1[C@]2(O)Cc1c(oc2ccccc12)[C@@H]3O5	169358799	RCYICKIQQUNNKK-UDLJOTTBSA-N	431.532	4.492	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c([C@H](NC(=O)OC(C)(C)C)C(=O)O)c1	587902145	LWKHRJQJJSCVCB-FQEVSTJZSA-N	445.899	4.407	30	1	IIEF	
CNCc1cnc2c(C#N)c(-c3ccc(OC)c(OC)c3OC)cc(-c3ccc(F)cc3)n12	1772655384	WMAKZWAMIOAVAM-UHFFFAOYSA-N	446.482	4.424	30	1	IIEF	
CCCCCc1c(OC)cc(OC)c(C(=O)/C=C/c2cccc(N3CCNCC3)c2)c1O	1857534681	IRFTZWVRVDGXKD-VAWYXSNFSA-N	438.568	4.448	30	1	IIEF	
Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCCCC3)cc2)c2ccccc2n1	36351995	VWGRXRDSZRYUEN-UHFFFAOYSA-N	447.535	4.308	30	1	IIEF	
C[C@H]1/C(=N/N2C(=O)CNC2=S)C[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1	45350445	DODBARXJZOZRNB-BVVACXLPSA-N	447.391	4.478	30	1	IIEF	
COc1ccccc1[C@@H]1C(C(=O)C(C)(C)C)=C(N)C(=O)N1c1ccc(-c2ccon2)cc1	145777503	OEAWDJCECNRYGY-JOCHJYFZSA-N	431.492	4.266	30	1	IIEF	
C=C(C)[C@H](O)CC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(O)ccc3O)cc(O)c2O1	299831131	XWIVKPPMRDTBDG-SQUVWMBTSA-N	438.476	4.287	30	1	IIEF	
COc1cc(Br)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878053	MZZRIOKYNIWOED-UHFFFAOYSA-N	427.125	4.475	30	1	IIEF	
CSc1nc(O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1	587896754	PJNDVQUMEFHRKB-UHFFFAOYSA-N	432.332	4.075	30	1	IIEF	
COC(=O)[C@H](Cc1cccc(C#Cc2cc(Cl)ccc2OC)c1)NC(=O)OC(C)(C)C	587904856	ZWLHOVFNZZTOGI-FQEVSTJZSA-N	443.927	4.357	30	1	IIEF	
COc1ccc2c(c1OC)[C@](CC(=O)C(F)(F)F)(C(F)(F)C(F)(F)F)N(C)[C@@H](C)C2	962630551	NNJNHNFVPYUBHA-BJOHPYRUSA-N	449.338	4.495	30	1	IIEF	
CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(Br)cc3O2)cc1	1857656384	LYLVCGIAEDJGPT-YJBOKZPZSA-N	431.282	4.250	30	1	IIEF	
C=CC(C)(C)N[C@H](Cc1ccccc1)C(=O)N[C@H](c1nc(C(=O)OC)cs1)[C@H](C)CC	2356787198	BHCCHKMYTWNSMQ-POAQFYNOSA-N	443.613	4.299	30	1	IIEF	
N#Cc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)cc1	61896464	YQADNIJPRRWEOT-NRFANRHFSA-N	425.448	4.038	30	3	IIEF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@]23O[C@H]13	27634040	AOBHQOYFBDNLMA-BAEBVKMLSA-N	440.536	4.008	30	1	IIEF	
COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12	28565838	OAVQAUQHQJNYKR-UHFFFAOYSA-N	434.450	4.139	30	1	IIEF	
CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CCN(Cc2cccc(C#N)c2)CC1	45202032	XMBGBNHNYURAIG-UHFFFAOYSA-N	443.526	4.445	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)ccc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)c1O	59728897	YGIMNZIIYOGVNP-LJQANCHMSA-N	438.476	4.271	30	1	IIEF	biogenic
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(Cc3ccccc3)=C(O)C[C@H]1C)C2=O	101663110	WUYKQRPMJGVROL-SPSFWMDKSA-N	428.868	4.335	30	1	IIEF	
CCCCC/C=C\C[C@@]1(OC(C)=O)C=CC(=O)/C1=C/C=C\[C@H](CCC(=O)OC)OC(C)=O	136693771	QXSYLWTUKSQQCP-ACMWUFNKSA-N	446.540	4.321	30	1	IIEF	
O=C(NC1=C(c2ccc(OC(F)(F)F)cc2)C(=O)c2ccccc2C1=O)c1ccco1	169304254	FPYCMFMQUQFUCY-UHFFFAOYSA-N	427.334	4.399	30	1	IIEF	
COC1=C[C@@H](C(=O)NC2CCN(Cc3ccccc3)CC2)[C@H](C)[C@@H](c2ccccc2)CC1=O	169336230	FRUIFADQDPPQBP-DCEDVJGZSA-N	446.591	4.306	30	1	IIEF	
Cc1cc(C(=O)O)c2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cccc2n1	587888456	NEFIZZZURZPKFR-UHFFFAOYSA-N	427.287	4.259	30	1	IIEF	
N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(Cl)c4C(F)(F)F)CC3)n2c1	1772644864	DLBXZUYYANTONO-UHFFFAOYSA-N	433.821	4.293	30	1	IIEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@]2(C)CC1=C(O)C(=O)C=C(NCCC[S@@](C)=O)C1=O	2356794298	HVIOICLJNGAQED-LWDMAVGRSA-N	447.641	4.381	30	1	IIEF	
O=c1[nH]c2ccccc2c(=O)n1-c1ccc(C/C(O)=N/CCc2ccccc2Cl)cc1	2952627	MYUFSDMRTRPJJC-UHFFFAOYSA-N	433.895	4.074	30	1	IIEF	
CCn1nccc1NC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1	13674011	OPBZEBLTFIONGE-UHFFFAOYSA-N	430.516	4.224	30	1	IIEF	
CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)c(O)c(C)c1OC	154387488	FNIMTJJYFNDSTQ-UHFFFAOYSA-N	446.496	4.152	30	1	IIEF	
COc1ccc(NN=C(C(C)=O)[C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587745370	FPKRSAGTIGBDRU-LAJNKCICSA-N	448.336	4.403	30	1	IIEF	
CCOC(=O)c1nsc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12	587898579	JHTRMMSFEWPWMJ-UHFFFAOYSA-N	447.343	4.490	30	1	IIEF	
Nc1ncc(-c2ccc(C(=O)NCc3ccccc3)cc2)cc1-c1ccc(C(=O)NO)cc1	1857596931	PKMWMDCSGQMDBX-UHFFFAOYSA-N	438.487	4.047	30	1	IIEF	
COc1cc(OC)c(C(=O)/C=C/c2cccc(N3CCNCC3)c2)c(O)c1CC=C(C)C	1857610508	VGGWXFSSGAQHBY-PKNBQFBNSA-N	436.552	4.224	30	1	IIEF	
COc1ccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)cc1	3178398	FYDPMNCMLXQBRT-UHFFFAOYSA-N	442.338	4.298	30	3	IIEF	
C=C(C)[C@H](O)Cc1c(O)cc2oc3cc(OC)c(OC)c(CC=C(C)C)c3c(=O)c2c1O	14727646	WLIFKNBFUXEMLY-MRXNPFEDSA-N	440.492	4.363	30	1	IIEF	endogenous,in-man
CCOC(=O)C(C)(C)Oc1ccc(CCNC(=O)/C=C/C(=O)c2ccc(Cl)cc2)cc1	62241529	PSLJGGRDWMUPLT-BUHFOSPRSA-N	443.927	4.158	30	1	IIEF	
C=C[C@]1(C)CC[C@@H]([C@H](C)C(=O)[C@H](C=C(C)C)OC(C)=O)[C@]12C(=O)Oc1ccccc1C2=O	17220081	VLAIOKFPOXWDDO-MNIUWEEKSA-N	438.520	4.480	30	1	IIEF	
N=C(/N=C(/N)NC1CCCCC1)NOCCCOc1cc(Cl)c(Cl)cc1Cl	27307995	CWUALTAFBDYBIC-UHFFFAOYSA-N	436.771	4.109	30	1	IIEF	
CC[N+]1(C)CC[C@@](O)(/C=C/c2ccc(OC)cc2)[C@@H](C(=O)/C=C/c2ccc(OC)cc2)C1	31895287	PVVGJOSRTAWRER-FRSNHPPDSA-N	436.572	4.217	30	1	IIEF	
CO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br	103866557	GSJNVZRIJXEJIU-GMQRBVGNSA-N	436.302	4.448	30	1	IIEF	
N#C[C@H]1C[C@H](NC2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1	221889815	RSMSSGXNEUHMET-XVSDVWIESA-N	446.477	4.120	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c2oc(=O)c(C(=O)O)cc2c1	587910258	RXLOOYMTEJYHMQ-UHFFFAOYSA-N	433.641	4.316	30	1	IIEF	
C=C(C)[C@H]1Cc2c(cc(O)c3c(=O)c4c(oc23)[C@H](OC)Oc2cc(OC)c(OC)cc2-4)O1	14718689	GMVHFTVCPPCMGW-JBEBIEQOSA-N	438.432	4.100	30	1	IIEF	biogenic
CCCC[C@@H](C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1	28456882	DGHWUYQHCWDSCX-QGZVFWFLSA-N	440.525	4.149	30	1	IIEF	
CC=C(C)C(=O)OCC=C(C)C(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@@]2(C)[C@H]1C	2356660009	BFDFKFBPZSVMDC-AIAMDBATSA-N	432.557	4.076	30	1	IIEF	
CC[C@H](C)[C@@H](S)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	29549645	GCAAQVSJZSXZDY-NHRGSCSFSA-N	429.582	4.098	30	1	IIEF	
C=C(C)CN1CC[C@@]23c4c5ccc(OC)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)[C@H]1C5	169334685	LAVVYFYZWOMWFT-CNVJREJJSA-N	429.516	4.307	30	1	IIEF	
COc1ccc(Cl)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1	473198712	VGHKMSJAOAQIMW-UHFFFAOYSA-N	433.848	4.347	30	1	IIEF	
CCC[C@@H](CC1(c2nc3nc(C#N)c(C#N)nc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587781273	HRQDYXGKLOBELM-SFHVURJKSA-N	442.523	4.458	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])c(N2CCCC2)c1	587881480	YSMNAFJNLNXUHU-UHFFFAOYSA-N	432.307	4.212	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(C2OCCO2)c(F)c1	587891832	GSNJBPNAENOSAH-UHFFFAOYSA-N	426.246	4.027	30	1	IIEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@@H]2c2c(c4ccccc4n2C)C[C@@]3(OC)[C@H]1C5	49017795	GGPUEQWICZXJLV-ORZNUPDKSA-N	428.532	4.013	30	1	IIEF	
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccc(Br)cc2/C1=N\O	1772658163	WNUMWAHNFVGXRD-WQGZHNTLSA-N	435.075	4.179	30	1	IIEF	
O=C(/C=C/c1ccc(C(=O)N=c2[nH]nc(-c3ccc(O)c(O)c3)s2)cc1)c1ccccc1	1857764727	JRTUKQIDPSABSD-XYOKQWHBSA-N	443.484	4.187	30	1	IIEF	
C[C@@H]1CC/C(=N\Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C(=O)O)c(=O)n21	101177252	SLXGOVTVKXMTGY-KFFZDXTHSA-N	448.323	4.150	30	1	IIEF	
N#Cc1ccc(-c2nnc3cncc(OC[C@H](OC(F)F)c4ccc(F)c(F)c4)n23)cc1	103303141	LHSRVKYAEUESTK-KRWDZBQOSA-N	443.360	4.300	30	1	IIEF	
CC=C(C)C(=O)OC[C@H](C)[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=CCC[C@]2(C)O[C@H]2[C@@H]1O	2356609848	AIYUBYPLDAUXRO-SHVUUWLCSA-N	434.573	4.275	30	1	IIEF	
CCOCCCn1cnc2c[n+](CC(=O)c3ccc(Cl)cc3)cc(Br)c21	2311368	SNOXHUUUATZTNV-UHFFFAOYSA-N	437.745	4.049	30	3	IIEF	
CC(C)[C@@H](C#CC1CC1)N(Cc1ccc2c(c1)OCO2)/C(N)=N/C(=O)/C=C/c1ccccc1	203471745	LIRVWCXNWWXMHU-MEWQITQSSA-N	443.547	4.210	30	3	IIEF	
C=CCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br	13794733	OCBFXGUBQBDTPI-UHFFFAOYSA-N	445.365	4.044	30	1	IIEF	
CN(C)C(=O)c1ccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)cc1	49112563	KXMYPFPNGHXRLC-BKUYFWCQSA-N	439.471	4.264	30	1	IIEF	
CCn1cc(-c2nnc(S)n2/N=C/c2ccc(C(C)C)cc2)c(=O)c2ccc(C)nc21	72179619	PCNLZCWPHFGUDW-WYMPLXKRSA-N	432.553	4.278	30	1	IIEF	
CCCC(=O)C1=C(O)C(C)(C)C(O)=C(CC2=C(O)C(C)(C)C(O)=C(C(=O)CC)C2=O)C1=O	103547062	FMNRNKYPJCPOQN-UHFFFAOYSA-N	446.496	4.191	30	1	IIEF	biogenic,in-vitro
COC(=O)[C@H](CCCB1O[C@@]2(C)CC[C@@H]3C[C@@]2(O1)C3(C)C)NC(=O)OCc1ccccc1	170026884	KHIWPYCRQRGVSL-RJADORODSA-N	443.349	4.107	30	1	IIEF	
O=C1NC(=Nc2ccc3oc(=O)ccc3c2)S/C1=C/c1ccc(Br)cc1	1857579795	ISVNQARPXSBWBP-CXUHLZMHSA-N	427.279	4.447	30	1	IIEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	2356403634	PTUOIJUEPNABRF-RPANNDKZSA-N	448.644	4.044	30	1	IIEF	
CC1=CC(=O)C=C[C@]2(C)[C@@H]1CC[C@]1(C)[C@@H]2[C@@H](O)C=C(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2	2356425259	JTYNVLZPECDEQA-JYNANFKSSA-N	436.548	4.375	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(/C=N/O[C@H]2CCCCO2)[C@]13C(=O)O	169366032	HUWZSADBZHWVIU-SZPTZIQUSA-N	429.557	4.440	30	1	IIEF	
CCOC(=O)C[C@]1(c2ccc(C#N)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587570557	JITAZOQLORCJMB-WIOPSUGQSA-N	429.428	4.074	30	1	IIEF	
N#Cc1ccc(CN2CCC3(CC2)Oc2ccccc2C(=O)[C@@H]3C(=O)c2ccco2)cc1	587583612	UERTXGLIPQRPJB-HSZRJFAPSA-N	426.472	4.260	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587733045	NFZXHCLFBZQCBH-GQNMWPQZSA-N	431.305	4.069	30	1	IIEF	
COc1ccc2c(CC#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(=O)oc2c1	587876916	QHFUPYMWLCMSCX-UHFFFAOYSA-N	430.287	4.013	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc([N+](=O)[O-])c1	587883017	RVJLCZADXBVXLF-UHFFFAOYSA-N	442.096	4.375	30	1	IIEF	
COc1ccc(C[n+]2ccc(/C=C/C(=O)c3cc4cccc(OC)c4oc3=O)cc2)cc1	95558672	NRPFOQIIXRRGLP-DHZHZOJOSA-N	428.464	4.042	30	1	IIEF	
COc1ncc(C(=O)N[C@@H](CC(=O)O)c2ccccc2Cl)cc1-c1ccc(C#N)cc1	261112042	IEDUKVUCDPRJAZ-FQEVSTJZSA-N	435.867	4.228	30	1	IIEF	
Cc1nc2ncccn2c1C(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)cc2Cl)C1(C)C	299815991	NDTWNIGWSIKSAP-MXVIHJGJSA-N	437.931	4.175	30	1	IIEF	
CCN(CC)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC	587880373	KOFUZRGCVWTWNG-UHFFFAOYSA-N	447.362	4.194	30	1	IIEF	
CN(C)c1[nH]c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1C=O	587888151	IMNJXDSSZAOKFO-UHFFFAOYSA-N	428.319	4.064	30	1	IIEF	
Nc1ncc(Cc2ccccc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587899264	ZIAXPHKVVWIBSF-UHFFFAOYSA-N	430.360	4.333	30	1	IIEF	
C=C1[C@H](OC(=O)C=C(C)CC)C[C@H](C(C)C)[C@@H]2[C@H]([C@H](C)O)C(=O)[C@H](OC(=O)[C@@H](C)CC)[C@@H]12	2356541853	YTOWGNDHXAGFBR-RFYWXFATSA-N	448.600	4.257	30	1	IIEF	
CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C	2356725876	MZRDRLOYHFZNCS-MYZXOEMNSA-N	431.576	4.469	30	1	IIEF	
Cc1ccc(S(=O)(=O)NC2=C(Nc3cc(C)cc(C)c3)C(=O)c3ccccc3C2=O)cc1	169333541	VUBOCGOFRKMVAX-UHFFFAOYSA-N	446.528	4.293	30	1	IIEF	
C=C(C)[C@@H](O)CC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3c(O)cccc3O)cc(O)c2O1	299831180	XZRJQSDEPCZQRW-CLIIEROQSA-N	438.476	4.287	30	1	IIEF	
CC[C@@H](C)c1ccc2[nH]c(C(=NNc3ccc(OC)cc3)C(=O)OC)c(C(=O)OC)c2c1	587641544	GZFJJZLQCNETSS-CQSZACIVSA-N	437.496	4.466	30	1	IIEF	
N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3cccnc3)c2=O)c1	1857599166	WJSCKAYHDBVHIR-UHFFFAOYSA-N	448.788	4.218	30	1	IIEF	
CC[C@H](C)[C@@H](C[C@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	34803169	ISTKWBSLHGAZTL-ZJQURUERSA-N	429.582	4.098	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c2nonc12	587888095	CNUBCWVLMSTBMR-UHFFFAOYSA-N	439.096	4.003	30	1	IIEF	
O=Cc1cc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)s1	587896492	NTYZDAFUZUVTLW-UHFFFAOYSA-N	431.138	4.340	30	1	IIEF	
C=CCN1C(=O)[C@@H](CC(=O)NCC2CCCCC2)[C@]2(C(=O)OCC)CCCCCC=C12	203464742	ALDQFOKTZMVDTQ-CJFMBICVSA-N	430.589	4.115	30	3	IIEF	
CC[C@H](C)[C@@H](C[C@@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	29545068	QNFZZYTZOCVPOY-QMZRJTEUSA-N	443.609	4.488	30	1	IIEF	
N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(S(=O)(=O)c5cccc(Cl)c5)C[C@@H]3N4)cc2)cc1	100088474	ZREDLBOARSOSIQ-UBRQYEGLSA-N	449.963	4.007	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	257453257	JFVYPWSFDLYZKB-WDULUEJGSA-N	435.564	4.162	30	1	IIEF	endogenous,in-man
CCCCCOc1cc(N)c(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878344	YPLZSKFZOAYIJC-UHFFFAOYSA-N	434.367	4.437	30	1	IIEF	
O=C1/C(=N\N=C\c2coc3ccccc3c2=O)c2ccccc2N1Cc1ccccc1F	1857536453	ZWCDKQCJKXAYSW-YAMSDLRVSA-N	425.419	4.302	30	1	IIEF	
CC1=C[C@@H]2C=CC[C@H](C)C[C@](C)(O)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@@H]1C	2356601090	IOBNBRRIMVICEY-XXFYTVMYSA-N	433.592	4.405	30	1	IIEF	
COc1ccc(CCN(C)CCC[C@]2(C#N)CCc3c2ccc(OC)c3OC)cc1OC	33975090	VLSLFQMGJUJBQJ-AREMUKBSSA-N	438.568	4.383	30	1	IIEF	
CC1(C)C=CC(=O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	96941576	VOKBOMKQXKLQSI-WKNZXDARSA-N	438.520	4.198	30	1	IIEF	
O=C1CNCC2=C1[C@H](c1cccc(Oc3ccc(Cl)c(Cl)c3)c1)c1c[nH]nc1N2	118046228	LMVFPPYKASLLDY-LJQANCHMSA-N	427.291	4.493	30	1	IIEF	
C/C1=C/[C@@H]2[C@H](C/C=C(/C)[C@@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	169308197	LIXVTMWBYCIOIH-XEYLNIPJSA-N	438.564	4.098	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587731998	JZTOFLWKUFJGBA-ZQWRNJAYSA-N	431.305	4.069	30	1	IIEF	
CCCCCCCCC(=O)NCc1ccc(OC[C@H](O)CNC2CCCC2)c(OC)c1	43450349	KPCUGFKQTXBKII-JOCHJYFZSA-N	434.621	4.334	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331898	CFPDVGWJLSHXSL-KJOQGJGQSA-N	445.446	4.489	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(C2CN(C(=O)OC(C)(C)C)C2)N1	587762506	SPLUABNHPXCSOM-FKIZINRSSA-N	438.341	4.098	30	1	IIEF	
CCOC(=O)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2[nH]1	587886710	PZARJZMDJLFFRO-UHFFFAOYSA-N	429.303	4.362	30	1	IIEF	
C[C@](O)(COc1cccc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857585070	XBMOTRBJDQVPII-KRWDZBQOSA-N	432.320	4.364	30	1	IIEF	
O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)OCCCS)C1Cc2ccccc2C1	13586986	UOSWESUXIRNRFM-DEOSSOPVSA-N	433.573	4.145	30	1	IIEF	
N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1cc(Cl)cc(Cl)c1	28529734	QXGZFXTTXWORPP-UHFFFAOYSA-N	443.338	4.296	30	1	IIEF	
COC(=O)[C@@H](CC[C@@H]1C[C@H](OC)N(C(=O)OCc2ccccc2)C1)/N=C/c1ccccc1	31905805	GBRRITNADBFKAB-FQCVBWODSA-N	438.524	4.059	30	1	IIEF	
CC(C)CC#C[C@@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F	84689785	JTRCVYFIPTWBIX-HXUWFJFHSA-N	425.472	4.311	30	1	IIEF	
COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2NCc2ccccc2)c1	95582825	JJDCPSKVTNYCBA-NRFANRHFSA-N	437.503	4.174	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(N3CCOCC3)cc2)N1	587774039	LQFADXXYLRBQEH-QRQCRPRQSA-N	444.348	4.116	30	1	IIEF	
CNC(=O)N1C(=O)N(c2cccc(C(F)F)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1	1772612560	GHWYGWZACZYRPW-FQEVSTJZSA-N	436.418	4.436	30	1	IIEF	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=NO)C[C@@H]1C[C@H]3O	2356306999	MAIZPBCSIQEGJZ-UAALMWJUSA-N	435.605	4.006	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@]2(C(=O)O[C@@H]2Cc2ccoc2)[C@@H]2CC[C@@H]3O[C@@]3(C)[C@]12C	2356724831	ABVSCBIEDDZPKZ-WPAUBDNHSA-N	428.525	4.226	30	1	IIEF	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2c[nH]c3cc(C#N)ccc23)C(F)(F)F)c(C)c1	34636656	FDMHMFIRHWCKNN-LJQANCHMSA-N	435.471	4.417	30	1	IIEF	
C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2nc(Br)cs2)CC1	62241903	XXNJHIJZQXGDEO-UHFFFAOYSA-N	441.782	4.119	30	1	IIEF	
CC(C)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	71789496	SAYKZZYEFDANOF-UHFFFAOYSA-N	428.407	4.155	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2OC(=O)/C(C)=C/C	257544871	SRBBDMVRDLLMJD-IJBSUHLLSA-N	430.541	4.298	30	1	IIEF	endogenous,in-man
O=Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc(Br)c1F	587894407	IJLYCSNSVSRGQD-UHFFFAOYSA-N	443.099	4.418	30	1	IIEF	
O=[S@](CC#Cc1cc2ccccc2cc1C#CCO)c1c(F)c(F)c(F)c(F)c1F	1857645218	AJWBTTJWXHCFCG-SSEXGKCCSA-N	434.385	4.038	30	1	IIEF	
CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(N3CCN(CC)CC3)cc2)C[C@H]1c1ccccc1	1857769179	PTBYPQLHWBWDSC-AZGAKELHSA-N	447.579	4.060	30	1	IIEF	
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5occc5c4C(N)=O)CC3)c2c1	13582563	PBHMSZAQUTYCEO-UHFFFAOYSA-N	441.535	4.030	30	1	IIEF	
CCCC1=C(O[C@]2(CCC)C(=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O	66065905	ZYYHKDCWWXNTTA-SANMLTNESA-N	430.456	4.324	30	1	IIEF	
C=C(C(=O)OCCN1CCN(c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	73298293	HHMDRUQTXXVEEN-KWOQKUFVSA-N	436.596	4.250	30	1	IIEF	
CCCCCCCCCCCCCCCCC(=O)COC1=C(O)O[C@H]([C@H](O)CO)C1=O	100818689	MFPKDPNOUAYCNE-IFMALSPDSA-N	442.593	4.492	30	1	IIEF	
Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2c([nH]1)COCC2	149308262	WRFZEXFQXRSMJJ-UHFFFAOYSA-N	426.520	4.349	30	1	IIEF	
N#Cc1ccc(-c2ccn3c(-c4cccc(NC(=O)NCC(F)(F)F)c4)cnc3c2)nn1	169704707	SPYAVYXITOMQDI-UHFFFAOYSA-N	437.385	4.014	30	1	IIEF	
[N-]=[N+]=Nc1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(O)cc2oc1=O	587884901	UNGASHDMONNKGT-UHFFFAOYSA-N	443.246	4.458	30	1	IIEF	
Cc1c(O)ccc2c1[C@]1(N[C@H](C(=O)O)C2)/C(=C/c2ccc(Cl)cc2)C(=O)c2ccccc21	963491357	MQXOHVVLRYUWEB-XERSZLFESA-N	445.902	4.476	30	1	IIEF	
N#Cc1ccc2nc(Nc3cc(S(=O)(=O)NC4CC4)ccc3-c3ccsc3)[nH]c2c1	1911573716	GUOYUDSXXXLSKT-UHFFFAOYSA-N	435.534	4.347	30	1	IIEF	
COc1cc(C(=O)O[C@@H]2[C@H](C(C)C)[C@H](O)CC(C)=CCC[C@@]3(C)O[C@H]23)cc(OC)c1OC	2356621165	QTRWEUHULNZCDY-BAQSIUJCSA-N	448.556	4.159	30	1	IIEF	
CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	3978121	PMISPNORJONCHB-GLLRUIEJSA-N	438.520	4.198	30	3	IIEF	in-vitro
CN(C)CC(C)(C)Cn1c(CCc2ccc(F)cc2)nc2cc(/C=C/C(=O)NO)ccc21	38309659	GBOHZZWBYZOFFN-NTEUORMPSA-N	438.547	4.067	30	1	IIEF	
C=C1C[C@]23CC[C@H]1C[C@H]2[C@]12C=N[C@@H](OCC)[C@](C)(CCC1)[C@H]2[C@H](OC(C)=O)[C@H]3OC(C)=O	38969416	LTWXXIIYQUHZIH-PWJDEQPXSA-N	443.584	4.466	30	1	IIEF	
CC(C)c1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCCC#N)cc1	82192312	BPKDGMVBBWCPJR-NKNIILGVSA-N	445.563	4.039	30	1	IIEF	
COC(=O)c1ccc([C@@H]2C(C(=O)C(C)C)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1	143736689	PTQKJRSUGYCEKS-JOCHJYFZSA-N	446.503	4.118	30	1	IIEF	
CS(=O)(=O)c1ccc(COc2ccc3c(c2)c(C#N)cn3-c2ccc(C(=O)O)cc2)cc1	202399588	FZOFBBDZAXLMGZ-UHFFFAOYSA-N	446.484	4.183	30	1	IIEF	
N#Cc1ccc(Nc2ncc(Br)c(C(=O)c3c(F)cc(O)cc3F)n2)cc1	1772600947	VJZSABFAYNADPD-UHFFFAOYSA-N	431.196	4.069	30	1	IIEF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C(=O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@@H]1[C@H]2C	2356566006	STBAMMXQHOOUEO-UGMOVRBESA-N	442.596	4.072	30	1	IIEF	
Cc1cc(C)c(-c2nnc(CCC#N)[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1	150237834	XNNNNUUKZHRULD-UHFFFAOYSA-N	438.535	4.436	30	1	IIEF	
COC1CCC2(CC1)Cc1ccc(-c3ccc(C#N)s3)cc1[C@]21N=C(N)N(C(C)C)C1=O	169700466	NBKWLLVOPXTMDY-QJDQLVHXSA-N	448.592	4.179	30	1	IIEF	
CON=C1CCC(c2cc(NC(=O)c3cnn4cccnc34)n(-c3ccc(C)cc3)n2)CC1	203724772	VJTJGOGWYCCWQQ-UHFFFAOYSA-N	443.511	4.136	30	1	IIEF	
C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)CCCCC)C2(C)C	299850157	AWLXZOVFRXUEOU-ZXFYQFSHSA-N	432.601	4.364	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OCC2CCNCC2)c1	587882352	WAXMFOZFYUMUJI-UHFFFAOYSA-N	431.363	4.082	30	1	IIEF	
CCOC(=O)C(=NNc1ccccc1)[C@]1(C)c2cccc(F)c2CCN1[C@@H]1CCSC1	962700088	FKLLFIXGICEDHL-KOSHJBKYSA-N	441.572	4.436	30	1	IIEF	
O=C(O)[C@H]1CNC[C@H](CCN/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1	1857544028	DEHACTOQOBDPGQ-JCRPABRNSA-N	443.853	4.243	30	1	IIEF	
CC(=O)OC=CC(=COC(C)=O)C[C@@H]1OC(=O)[C@]2(CCC=C(C)CCC=C(C)C)O[C@@H]12	2356493058	JFMWOOZGJZXDMD-WPFOTENUSA-N	432.513	4.436	30	1	IIEF	
CCC#CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1	82081121	VIMOLPRHPTXHHF-HXUWFJFHSA-N	433.533	4.184	30	1	IIEF	
O=C1C[C@H](SCCO)/C(=C\C#Cc2ccccc2)[C@@H]1[C@@H](SCCO)c1ccccc1	169339215	SWNANCWGLJBPGA-MQQLXLBQSA-N	438.614	4.114	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332186	CLJZRRHZNRAMCY-WXVUKLJWSA-N	425.456	4.378	30	1	IIEF	
C#CCNC(=O)Nc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587568701	CTHKOEAVAHGNIJ-PXDATVDWSA-N	428.444	4.024	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2cncc(Br)c2)N1	587678922	DNFTZPHDHKBAIY-DYZYQPBXSA-N	439.126	4.437	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)([C@H]2CCN2C(=O)OC(C)(C)C)N1	587759899	IFKXPNUTUBEDEI-WYAVIUHXSA-N	438.341	4.241	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(CCC#N)nc2-c2ccncc2)N1	587767329	YDTHELOURIODMW-ZSEKCTLFSA-N	440.320	4.384	30	1	IIEF	
COc1ccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)cc1	1772587960	GLZBZHZDNKSJEP-UHFFFAOYSA-N	443.529	4.228	30	1	IIEF	
CC[C@@H](C)[C@H](C[C@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	34803172	ISTKWBSLHGAZTL-XXMUNEJQSA-N	429.582	4.098	30	1	IIEF	
N#CCCN(CCC#N)C(=O)c1cnc(NCc2ccccc2)nc1-c1ccccc1F	82151873	UBHIQBKQVXNTPH-UHFFFAOYSA-N	428.471	4.164	30	1	IIEF	
N#CC1CCN(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1	96168741	QIOHKGLJJSDRKO-UHFFFAOYSA-N	436.519	4.186	30	1	IIEF	
COc1ccc(-c2ccc3ncc4[nH]c(=O)n(-c5ccc(C(C)(C)C#N)cc5)c4c3n2)cn1	118540644	MXLZNYSXMWKNRW-UHFFFAOYSA-N	436.475	4.134	30	1	IIEF	
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1F	587893420	SENRPBWRXGFGAX-UHFFFAOYSA-N	428.674	4.283	30	1	IIEF	
COC(=O)c1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cncc2s1	587898708	LHMBBEZKHWPVBG-UHFFFAOYSA-N	433.316	4.100	30	1	IIEF	
N#Cc1ccc(-c2cccc(F)c2)c(C(=O)N2Cc3cn(-c4cncc(F)c4)nc3C2)c1	1857761724	LZOXZIGBRAVWHE-UHFFFAOYSA-N	427.414	4.240	30	1	IIEF	
C[C@@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C	2356409391	HMPQLCNIGOHFAE-XSRLKVQZSA-N	427.629	4.466	30	1	IIEF	
N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@H](CO)N3)c1	95878670	GUNIHDHNDNIIMI-DCEDVJGZSA-N	427.479	4.354	30	1	IIEF	
COc1ccc(-c2nnc(CSc3nnc(/N=C/c4ccccc4O)s3)o2)cc1	299818741	AACHJKBWAHNPNM-KEBDBYFISA-N	425.495	4.345	30	1	IIEF	
COC1=C(OC)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O	587806431	ATFUFDHZJJLVTH-WSVYEEACSA-N	432.289	4.067	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)s1	587919613	RAWAZMPQTXWTLJ-UHFFFAOYSA-N	447.921	4.309	30	1	IIEF	
CC1(C)OB(c2ccc([C@@H]3NCCc4c(Cl)cc(Cl)cc43)cc2[N+](=O)[O-])OC1(C)C	963122395	OFPKRDLXJMWOMZ-IBGZPJMESA-N	449.143	4.436	30	1	IIEF	
COc1cc(-c2nc3cc(/C=C/C(=O)NO)ccc3n2C)ccc1OCc1ccccc1	139707055	ONFQWSIVWHLHLS-UKTHLTGXSA-N	429.476	4.347	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1cn(-c2ccc(Cl)cc2)nn1	587876503	GYDZEWKSMKCNJS-UHFFFAOYSA-N	433.726	4.132	30	1	IIEF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@]1(O)[C@H]2C	2356535425	YWWQQPDLTAKFSH-FBZQBVLPSA-N	444.612	4.008	30	1	IIEF	
CC(=O)C1=CC[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1	38269109	CLKMUZWSLSZZRK-HXUWFJFHSA-N	434.355	4.409	30	3	IIEF	
Cc1ccc(S(=O)(=O)/N=C(\O)c2cccc(OCc3ncc4ccccc4n3)c2)cc1	26497648	XUBTUIFWXDBMCE-UHFFFAOYSA-N	433.489	4.211	30	1	IIEF	
COc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc12	28566001	IAGSNOORGQILGA-UHFFFAOYSA-N	435.434	4.173	30	1	IIEF	
CC(C)(C)OC(=O)/N=C(\NC1=NC(=O)CN1C(C)(C)C)Nc1ccc(Cl)c(Cl)c1	72142501	TWYBUDASLYDCGG-UHFFFAOYSA-N	442.347	4.283	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332136	CFPDVGWJLSHXSL-RZPFDVGOSA-N	445.446	4.489	30	1	IIEF	
CC(=O)OC[C@H](O)COC(=O)C[C@H](C)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@H]2CC[C@@H]1C	2356412043	GJQRIAOKQFVHPL-KTZXCBARSA-N	436.589	4.238	30	1	IIEF	
CC1=C[C@@H]2C=CC[C@H](C)[C@H](O)[C@H](C)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@@H]3[C@H]1C	2356420806	OCBTZMPHBHPALF-XXGCBTCXSA-N	433.592	4.261	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)[C@H](C)CC)[C@@H]1[C@@H]2OC(=O)C(C)=CC	2356431430	QLTBTKCOKBXUAF-YNSVBQHSSA-N	432.557	4.378	30	1	IIEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/C[C@](C)(O)CO)C[C@@H](O)C[C@@H]1O	3931506	JYHXCOMHKCOBKF-NIIDVMHZSA-N	430.629	4.453	30	1	IIEF	
C[C@@H]1/C(=N/N2C(=O)CNC2=S)C[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1	195270022	DODBARXJZOZRNB-CAJMBVMYSA-N	447.391	4.478	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccnc2cc(Br)cnc12	587888668	LUJRJDIWRIKRIW-UHFFFAOYSA-N	449.135	4.410	30	1	IIEF	
CCN(CC)c1nc(Nc2ccc(F)cc2)nc(OC(C(F)(F)F)C(F)(F)F)n1	1772611963	GDNJUHRXDYPPJG-UHFFFAOYSA-N	427.324	4.473	30	1	IIEF	
C=C1CC[C@@H]2[C@](C)(COC(=O)c3ccco3)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	169346703	DESINLMYAXCAOC-WOXWTLOHSA-N	426.509	4.226	30	1	IIEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)c3ccc(C)cc3)[C@H]12	473247762	HMTCMKOBLMRCSW-APQCTARYSA-N	426.509	4.318	30	1	IIEF	
CCOC(=O)CSc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587897335	XOPHERNBRRZUPH-UHFFFAOYSA-N	436.360	4.359	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(OC)c(O)cc2oc3cc(OC)c(CC=C(C)C)c(O)c3c(=O)c12	14727653	OHGAQNFIUCKPAY-INIZCTEOSA-N	440.492	4.363	30	1	IIEF	endogenous,in-man
CCCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Nc1ccc(Cl)cc1	38210522	YOFPLGJBSHLDNE-UHFFFAOYSA-N	440.909	4.374	30	1	IIEF	
N#C[C@H](c1ccccn1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O	73404027	GOTMMBLIVUHFEX-GOSISDBHSA-N	431.293	4.258	30	1	IIEF	
O=C(NCC(F)(F)F)Nc1cccc(-c2cnc3cc(C#Cc4cccnc4)ccn23)c1	139500245	AIYQMTKHBDMYHQ-UHFFFAOYSA-N	435.409	4.480	30	1	IIEF	
CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	238778370	PMISPNORJONCHB-TVXIUXTQSA-N	438.520	4.198	30	1	IIEF	
Cc1c(NC2=N/C(=N\C(=O)c3cccs3)c3ccccc32)c(=O)n(-c2ccccc2)n1C	12731137	HDIQTPDPEVFBGS-UHFFFAOYSA-N	441.516	4.005	30	3	IIEF	
O/C(CSc1nc2nncc-2c(O)n1-c1ccccc1)=N\Cc1cccc(Cl)c1	103903548	XYWITHITPGDTTB-UHFFFAOYSA-N	425.901	4.375	30	1	IIEF	
N#C[C@@H]1CCCN1C(=O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccnc2ccccc12	169310674	ZVTXKOFGZCKPFO-IBGZPJMESA-N	432.911	4.045	30	1	IIEF	
N/C(=N\c1cccc(OC[C@@H]2C[C@@H](OCc3cccc(F)c3)CN2)c1)c1cccs1	223075702	HLECSTVLNOYLRU-PZJWPPBQSA-N	425.529	4.250	30	1	IIEF	
Nc1ncccc1NCc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587881845	DTQWQRYSOSBJNC-UHFFFAOYSA-N	439.346	4.293	30	1	IIEF	
C=C1CCC[C@@H]2[C@@](C)(Cc3cc(C(=O)OC)c(O)c(NC(=O)CO)c3O)[C@H](C)CC[C@@]12C	1857638663	JMPITXCUYSVFTM-UIHFBKEWSA-N	445.556	4.157	30	1	IIEF	
N#Cc1ccccc1-c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCNC(=O)C3)n2c1	1857769271	COTUZGGMKWNIDS-UHFFFAOYSA-N	441.922	4.125	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccco3)OC(=O)[C@@H]3O[C@]321	2356573296	IOKOUNZOTKHZGX-XFBYTGLDSA-N	438.520	4.198	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)C(C)=CC)CC[C@H]1C)[C@@H]2OC(=O)CC(C)C	2356600131	BCKMCHMSWVUZES-SDNIXVBJSA-N	432.557	4.378	30	1	IIEF	
C#C/C=C(\c1ccc(OC(F)(F)F)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1	27308457	LJWZLMBLELBVME-YAXRCOADSA-N	449.454	4.168	30	1	IIEF	
CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)C(C)(C)OC1)[C@H]2c1ccc(F)c(Br)c1	40617120	PIRPMAZXSSPTGR-UONOGXRCSA-N	436.277	4.337	30	1	IIEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)c3cccc(F)c3)[C@H]12	473247988	KUQBTDCSLVCYGR-AWEXJBFHSA-N	430.472	4.149	30	1	IIEF	
CCCCCNC(=O)[C@H](c1ccc(C#N)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21	95567951	HCPORYVOXJDVSH-DEOSSOPVSA-N	440.503	4.424	30	3	IIEF	
O=C(O)c1cc(Cn2c(C(=O)O)c(CCS)c3ccccc32)ccc1Br	3816720	JDWRQWKJBKHJDR-UHFFFAOYSA-N	434.311	4.321	30	1	IIEF	
CC(C)[C@@](C#N)(CCCN1CCN(CCOc2ccccc2C#N)CC1)c1ccccc1	22927270	JPRVZUHYROSQQT-MHZLTWQESA-N	430.596	4.452	30	1	IIEF	
N#Cc1ccc(-c2c[nH]c([C@H](Cc3ccccc3)NC(=O)[C@H]3CC[C@H](CN)CC3)n2)cc1	299837307	OIKBNFXMDIXXEK-PMVMPFDFSA-N	427.552	4.113	30	1	IIEF	
CCOC(=O)C1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1	587883264	DCTQGDLNAAACEW-UHFFFAOYSA-N	430.331	4.299	30	1	IIEF	
N#Cc1ccc([C@@H]2CS(=O)(=O)Oc3c2c(C2CC2)nn3-c2cccc(Cl)c2)cc1	1857581023	YYLZIHLTLBOINI-SFHVURJKSA-N	425.897	4.129	30	1	IIEF	
N#CC1(NC(=O)[C@@H](Cc2c[nH]c3ccccc23)N[C@@H](c2ccccc2)C(F)(F)F)CC1	1857589122	RNJSOOXYHVOLCF-UXHICEINSA-N	426.442	4.145	30	1	IIEF	
CN1C(=O)N(C)[C@H]2[C@H]1N=C(SCc1ccc(Cl)cc1)N2/N=C/C=C/c1ccco1	1857755119	ILCIBUSBJCZGCJ-MFUMUBBBSA-N	429.933	4.186	30	1	IIEF	
C=C1CCN([C@H](CC(C)C)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21	13829989	UOEGPNVJDNLIFW-OAQYLSRUSA-N	447.000	4.479	30	1	IIEF	
C/C(=N\NC(=S)N1CCC(Cc2ccccc2)CC1)c1c(O)ccc2ccc(=O)oc12	40423381	AUOAHQIAIKWKGB-PCLIKHOPSA-N	435.549	4.052	30	1	IIEF	
CCn1cc(-c2nnc(S)n2/N=C/c2ccc(C(C)(C)C)cc2)c(=O)c2ccc(C)nc21	72181344	GWTCPTYFMRJJBQ-DHRITJCHSA-N	446.580	4.452	30	1	IIEF	
C#Cc1cccc(-c2nc3ccc(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)cc3[nH]2)c1	586881022	RKJWJLFNWDBITK-UHFFFAOYSA-N	449.558	4.211	30	1	IIEF	
C=CCOC(=O)NC1CCC2(CC1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587331076	DGYQHVLLKSJTNV-SSSUMRQXSA-N	425.456	4.484	30	1	IIEF	
Cc1cc(Br)c(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587877965	WJJZYQAVAJAQHB-UHFFFAOYSA-N	427.125	4.480	30	1	IIEF	
Nc1ccc(Sc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1	587897240	XYVDKBUFESVDNU-UHFFFAOYSA-N	443.359	4.227	30	1	IIEF	
N#Cc1ccc(COc2ccc3cc(-c4noc([C@@H]5CCCN5C(=N)N)n4)ccc3c2)cc1	653865351	NYEOSIWSDFVFQT-QFIPXVFZSA-N	438.491	4.371	30	1	IIEF	
Cc1c(O)ccc2c1[C@](CCc1ccc(F)cc1)(c1cccc(C#N)c1)N[C@H](C(=O)O)C2	963521180	ASKVEPBSESVCHE-NVQXNPDNSA-N	430.479	4.187	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)[C@H](C)CC)CC[C@H]1C)[C@@H]2OC(=O)C(C)=CC	2356431429	QLTBTKCOKBXUAF-WSXZTXIHSA-N	432.557	4.378	30	1	IIEF	
C[C@H](/N=C(\O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O)c1ccccc1	2109889	AFZQGJCVAKLESL-DUOCMMSMSA-N	430.508	4.310	30	1	IIEF	biogenic
CN(C)C(=O)c1cccc(-c2ccnc3c2c(/C=C2\Oc4cccc(O)c4C2=O)cn3C)c1	49067362	NIZRMSMNHMOGRS-BKUYFWCQSA-N	439.471	4.264	30	1	IIEF	
O=C1C(NCCCNc2c3c(nc4ccccc24)CCCC3)=CC(=O)c2c(O)cccc21	299821479	KHNOMXGNYODHJW-UHFFFAOYSA-N	427.504	4.174	30	1	IIEF	
Cc1ccc(S(=O)(=O)C(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587891930	IGMHCSRMYZTAKV-UHFFFAOYSA-N	446.302	4.009	30	1	IIEF	
COC(=O)c1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587893194	NDTXEMBCJLHWSC-UHFFFAOYSA-N	428.674	4.283	30	1	IIEF	
O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccc(Br)cc2/C1=N\O	1772613109	LZBMBAFQCWKXER-HQMCVCOQSA-N	435.075	4.179	30	1	IIEF	
C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC(=NO)[C@@H]3C[C@H](O)CC[C@@]31C)[C@@]2(C)O	2356711351	UVCZBQKGSYAGJD-PIGRYFRLSA-N	444.660	4.147	30	1	IIEF	
COc1cc(/C=C2\SC(=N)N(c3ccc(Br)cc3)C2=O)ccc1OCC#N	8443141	LUJCFKCCGSXVHX-ZJNHSXOMSA-N	444.310	4.416	30	1	IIEF	
CCCC[C@](C)(O)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	72180170	VLDUXJUTMLEOGX-DVECYGJZSA-N	430.497	4.003	30	1	IIEF	
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N\c1cccc(C(C)=O)c1	96910666	WJLCQOUFLDRIRT-YVOCRCSPSA-N	436.489	4.143	30	1	IIEF	
COc1ccc(C(=O)/C=C/c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cc2)c(O)c1	96913645	GIOZZCCDQNROBV-ONNFQVAWSA-N	434.404	4.163	30	1	IIEF	
C[C@@H](CCCCCC(=O)c1ccc2ccccc2c1)C(=O)NOCCCCC(=O)NO	103205578	LAMJQXDDOHNNDT-SFHVURJKSA-N	428.529	4.333	30	1	IIEF	
N#CCCn1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(-c2ccncc2)n1	587581204	KTBYBSXRFVBJPG-PXDATVDWSA-N	438.443	4.267	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]([C@@H](F)C(=O)C(F)(F)F)(C(F)(F)F)N1	587702451	DUSXBJUUEJWRMD-NIPJOMRPSA-N	440.128	4.350	30	1	IIEF	
COC(=O)c1cccc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccnc12	587887975	GCGWKKAFZREMFD-UHFFFAOYSA-N	427.287	4.039	30	1	IIEF	
COc1ccc2c(c1)O/C(=C\c1ccc(OCC(=O)Nc3ccccc3)c(OC)c1)C2=O	1911576914	DNBBYLALXVSQHW-QRVIBDJDSA-N	431.444	4.338	30	1	IIEF	
CC(=O)N1c2nc[nH]c(=O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl	40879120	OWJCPAIAFPTPMF-SFHVURJKSA-N	447.322	4.240	30	1	IIEF	
C[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(O)c3c2c(c1CC=O)-c1ccccc1C3=O	586986618	DKPJFYLVTRDHEL-ZDUSSCGKSA-N	432.476	4.479	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587730004	FBJMKTWJQOJSGY-GHNFSYLKSA-N	445.332	4.377	30	1	IIEF	
COC(=O)c1cc(C#Cc2cc(Cl)ccc2OC)c(F)cc1I	587917165	BCIQWFZEBBBTHI-UHFFFAOYSA-N	444.627	4.279	30	1	IIEF	
Cc1nc(SCC(=O)O)ncc1[C@]1(C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963201441	GOFWECHMTBVBCG-DHLKQENFSA-N	444.560	4.348	30	1	IIEF	
Cc1cccc(-c2nn(C(=S)Nc3cccc(C#N)c3)cc2-c2ccc3ncnn3c2)n1	72127967	QYLZNKVFDLGVRE-UHFFFAOYSA-N	436.504	4.080	30	1	IIEF	
C=C(C)CN1CC[C@]23[C@H]4OC5=C(OC)C=C[C@H](C[C@H]1[C@]2(O)Cc1c4oc2ccccc12)[C@@H]53	195302723	RCYICKIQQUNNKK-OVAABTTCSA-N	431.532	4.492	30	1	IIEF	
CC1=C(O)C[C@H](Cc2cccc3c2CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2)C3)C1=O	299823537	QIWVMARQEAOIQU-HKUYNNGSSA-N	445.968	4.139	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c([N+](=O)[O-])c1	587878136	OOUCJINGEIDHMI-UHFFFAOYSA-N	442.096	4.375	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1N1CCCC1=O	587880668	WYSJGJTZCBDUAC-UHFFFAOYSA-N	429.347	4.447	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1csc(N2CCN(C(=O)OC(C)(C)C)CC2)n1	587920287	CFOOUPZJXUOPEJ-UHFFFAOYSA-N	433.961	4.262	30	1	IIEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@@H]([C@@H](O)CCO)C1	2356355082	RKXVNMIVGZEWHM-CYWCAKSLSA-N	443.672	4.477	30	1	IIEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2	2356868927	XGAKOAALUFJLRY-FSSWDIPSSA-N	434.536	4.043	30	1	IIEF	
CC(=O)O[C@H]1CC[C@]2(C=O)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C[C@H]5O[C@]54[C@@H]3CC[C@@H]2C1	96927223	QLOKXSKUSHZZEK-JHUUBJDDSA-N	440.536	4.008	30	1	IIEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@H](O)C[C@@]21CO)C(C)C	137925283	IDTMHOFYBYHYCU-ZQEPLBABSA-N	446.672	4.469	30	1	IIEF	
O=C(CCCCCCC(=O)Nc1cc2ncnc(Nc3ccc(F)cc3F)c2s1)NO	1772577077	OYSCDGIQONZRML-UHFFFAOYSA-N	449.483	4.498	30	1	IIEF	
CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3cccs3)S2)S[C@@]1(C)c1ccccc1	1857650966	BTDUKJLCNRANHO-HVEPWOEZSA-N	428.564	4.047	30	1	IIEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C=CC[C@H](C)OC(=O)C(C)=CC)[C@H]2C)[C@H](O)[C@H]1O	2356752987	LEVRLHOYJMXLQN-BEVIMNJBSA-N	448.600	4.113	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(O)cc2occ(-c3ccc(O)c(CC=C(C)C)c3O)c(=O)c2c1O	14727591	OFSUVJPCIYIGKX-LJQANCHMSA-N	438.476	4.271	30	1	IIEF	biogenic
O=C(Nc1cccc(C(F)(F)F)c1)c1cncc(N2CCc3nc(CS)ncc3C2)c1	169710109	KLVIFEGLGPYVCG-UHFFFAOYSA-N	445.470	4.135	30	1	IIEF	
C#CCn1c(=O)c(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)cc2cc(F)ccc21	473082745	LBQFBOJNLCAGJF-HOIRTMKVSA-N	445.446	4.226	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1C(=O)O	587918999	FBZQUDBKZDFUDA-OAHLLOKOSA-N	447.940	4.010	30	1	IIEF	
O=C1/C(=N\N=C\c2coc3cc(O)ccc3c2=O)c2ccccc2N1Cc1ccccc1F	1857536192	FDQDFKXYMJJFTI-WGJNSXDQSA-N	441.418	4.008	30	1	IIEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C=C[C@H](C)C[C@H](C)CC=C[C@@H]3[C@H]1O	2356584741	QPGWFFXHPZTAJK-QHICEBEUSA-N	433.592	4.261	30	1	IIEF	
CCCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)cc1	28710483	FJCQEPVOAPCSDD-UHFFFAOYSA-N	441.893	4.423	30	1	IIEF	
C[C@H](CCCNC(=O)CS)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C	49807810	CTDJEYYLCBZVFQ-HALQZYIMSA-N	435.674	4.424	30	1	IIEF	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cccc(Br)c2[nH]1	587087437	QPNHPWYEMHWDOT-UHFFFAOYSA-N	441.072	4.408	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587569441	LFJGRCXKRZYIEX-IATMXGELSA-N	443.455	4.261	30	1	IIEF	
O=C1C=CC2(C=C1)OC[C@H](Cc1c(F)cccc1C(F)(F)F)C(=O)N2c1ccccc1	1857620610	SFIOQVPGGJKUDV-HNNXBMFYSA-N	431.385	4.458	30	1	IIEF	
COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@@H]3CC[C@@](O)(C(C)C)C=C3C(=O)C[C@]12C	2356504674	AHBQIYSLXQMIEO-XWUDYLRQSA-N	448.600	4.382	30	1	IIEF	
C=CCCCCCCCCCC[C@]1(O)C=C[C@@H]2N(CCCCCNC(=N)N)CCCN21	2356844323	NTMHUADNBGQPCJ-NOZRDPDXSA-N	433.685	4.319	30	1	IIEF	
CN(C1CCC1)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1	473170701	KPGZPLORTSXVPB-WNYOCNMUSA-N	426.952	4.097	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H]2CN3CCSC3=N2)cc1	587898557	IXVXYHCYDLMEAR-HXUWFJFHSA-N	444.387	4.163	30	1	IIEF	
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1csnn1	1857612127	JWTKBGDSOSTGBJ-LEWJYISDSA-N	449.511	4.124	30	1	IIEF	
CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(N3CCN(CC)CC3)cc2)C[C@H]1c1ccccc1	1857769177	PTBYPQLHWBWDSC-AHWVRZQESA-N	447.579	4.060	30	1	IIEF	
CC1=C[C@H](CNC(=O)c2ccccn2)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	2356314319	ZMXSZUITFSBMGD-RBZQAINGSA-N	444.579	4.244	30	1	IIEF	
CC1(C)C(=O)[C@@H]2O[C@@H]2[C@]2(C)[C@@H]1CC(=O)[C@]1(C)C3=CC(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@@H]12	2356768791	WLKZRTPUMRBWMX-DNHUUHJHSA-N	438.520	4.198	30	1	IIEF	
C=C(CC[C@@H](C)[C@@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C	2356806580	VVKLXTWRXYGASH-OMMOOVSFSA-N	446.672	4.467	30	1	IIEF	
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5cccc(C)c5)c4[C@]2(CCN3C)CC1=O	84688738	YBEXXQBZWMCLCI-PBDKAQRYSA-N	433.548	4.200	30	1	IIEF	
COC(=O)[C@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	169368701	RJLHDHQCZVMFRU-MQFRRQCYSA-N	444.535	4.323	30	1	IIEF	
CC1(C)[C@H]2CC[C@]3(C)OB(CCC[C@H](NC(=O)OCc4ccccc4)C(=O)O)O[C@]13C2	170026958	FHCNWGUGEMCQCL-HTUUBCJYSA-N	429.322	4.019	30	1	IIEF	
C=C1[C@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23C(=O)/C=C/[C@@H](C)C[C@H](C)C/C=C/[C@@H]3[C@H]1O	238776820	QPGWFFXHPZTAJK-QHHZZUTCSA-N	433.592	4.261	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCC=O)([C@H](C)NC(=O)OC(C)(C)C)N1	587746722	HTXLKEMKYKPOFZ-QAJFTPDKSA-N	443.357	4.210	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(-n3cccn3)cc2)N1	587759769	MRNPEKTTYQBPFV-QKKBWIMNSA-N	425.305	4.465	30	1	IIEF	
C=CCSc1nnc(NC(=S)Nc2ccc(I)cc2)s1	1857576141	BYHFCNJOCRSEFD-UHFFFAOYSA-N	434.353	4.230	30	1	IIEF	
CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccccn1	2356360373	DUAIITDDRIZKPI-ARNLJNQMSA-N	444.579	4.244	30	1	IIEF	
C[C@@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4C(=O)C=C5C[C@@H](O)CC[C@]5(C)[C@H]4C(=O)C[C@]3(C)[C@@H]1[C@H]2C	2356566004	STBAMMXQHOOUEO-BMMZMVOMSA-N	442.596	4.072	30	1	IIEF	
COc1ccc2nc(N3CCC[C@H](/C(O)=N/CCc4ccc(OC)c(OC)c4)C3)[nH]c2c1	34860648	QGRFVXGBROJGMY-KRWDZBQOSA-N	438.528	4.004	30	1	IIEF	
CCN(CC)OC(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1	40498279	YXMLCXDSGJAZJH-UHFFFAOYSA-N	447.944	4.010	30	1	IIEF	
CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H](N)Cc1ncc[nH]1	43834305	WPEJEBHKZBUOOO-YADHBBJMSA-N	447.668	4.088	30	1	IIEF	
C=CCOC(=O)[C@@H](Nc1c(-c2c(F)cc(F)cc2F)c(F)nc2nccnc12)C(C)C	103197970	TUIVYWIEOBSLTH-INIZCTEOSA-N	434.393	4.414	30	1	IIEF	
N#Cc1cc(-c2ccnc(Nc3cnn(C[C@H]4C[C@H]4C#N)c3)c2)ccc1OC1CCOCC1	146431199	NDSBUHYDEKJESH-PZJWPPBQSA-N	440.507	4.278	30	1	IIEF	
N#Cc1ccc(Cc2c3[n+](cc4c5c(ccc24)OCO5)CCc2cc4c(cc2-3)OCO4)cc1	299827627	PSDYAVNXQVQDDB-UHFFFAOYSA-N	435.459	4.270	30	1	IIEF	
COc1ccc(NS(=O)(=O)c2ccc3nc([C@H](C)Oc4ccc(C#N)cc4)[nH]c3c2)cc1	587191698	VLVHKSNSIIKOJS-HNNXBMFYSA-N	448.504	4.384	30	1	IIEF	
CC=C(C)C(=O)Oc1cc(COC(=O)[C@H](C)CC)ccc1[C@]1(COC(=O)[C@@H](C)CC)CO1	2356462821	GHGSDMUHIKZPKX-YPBQGGFRSA-N	446.540	4.462	30	1	IIEF	
O=C(CCCCC[C@@H](OCc1ccc(Br)cc1)C(=O)Nc1ccccc1)NO	28956696	ISBWRLBUAPWBQR-LJQANCHMSA-N	449.345	4.429	30	1	IIEF	
O=C(O)c1cccc(-c2ccc3c(c2)/C(=N\Nc2nc4ccccc4s2)CC[S@@]3=O)n1	96272604	DSZQAPOFYXSJPF-ORPSLBPQSA-N	448.529	4.384	30	1	IIEF	
COc1cc(CCN[C@H](C)c2ccc(F)cc2)ccc1NC(=O)Nc1cnc(C#N)cn1	139747850	QHAYBUJGFXDSLH-OAHLLOKOSA-N	434.475	4.033	30	1	IIEF	
O=C1/C(=N\Nc2cnnc(O)c2Cl)c2cc(Br)ccc2N1c1ccccc1	1857593335	BPKQQJWJABKGMA-KQWNVCNZSA-N	444.676	4.093	30	1	IIEF	
C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@H]1NC(=O)C=CO	1857644781	HGEHRIFVGAESGI-LJQANCHMSA-N	439.475	4.056	30	1	IIEF	
O=C1O[C@H](CN(Cc2ccccc2)Cc2ccccc2)CN1N=Cc1ccc([N+](=O)[O-])o1	254129952	YNSAYQQRWYZWMG-OAQYLSRUSA-N	434.452	4.045	30	3	IIEF	
S=C(N/N=C(/c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1	13222851	CIUKMZPIIFWZBP-OLFWJLLRSA-N	438.560	4.201	30	1	IIEF	
COc1ccc(CCN(C)CCC[C@@]2(C#N)CCc3c2ccc(OC)c3OC)cc1OC	33975091	VLSLFQMGJUJBQJ-SANMLTNESA-N	438.568	4.383	30	1	IIEF	
CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)COC1(C)C)[C@H]2c1ccc(F)c(Br)c1	40764303	WLRALWDNXQLRMA-ZIAGYGMSSA-N	436.277	4.337	30	1	IIEF	
O=C1CCc2ccc(OCC#CCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1	95554397	FNZOOYYZKQCPEG-UHFFFAOYSA-N	444.362	4.083	30	1	IIEF	
O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	95875187	NLUGONYAXCYBDK-CYXNTTPDSA-N	447.554	4.044	30	1	IIEF	
N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccccc2F)[C@@H](CO)N3)cc1	95877600	KSRSPSRTZWYQIX-NIJXNBFTSA-N	427.479	4.354	30	1	IIEF	
CC(=O)N(Cc1ccc(Oc2ccc(C#N)cc2)cc1)C(=O)c1cc(CC(C)C)nn1C	103280547	FQAFNMXDVBPZEJ-UHFFFAOYSA-N	430.508	4.471	30	1	IIEF	
C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC(=O)C5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2	238735126	PJNWRUYLFKBOLU-OHRSWNPWSA-N	440.580	4.280	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587733048	NFZXHCLFBZQCBH-JRQSSSKMSA-N	431.305	4.069	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1csc(CNC(=O)c2ccc(N(C)C)c(N)c2)c1	587919197	UTGLHIMEWVFBTA-UHFFFAOYSA-N	439.968	4.388	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(CO[C@@H](C(=O)OCC)c1ccccc1)=C/CC[C@@]1(C)O[C@@H]21	653866721	MWSKNOPYFUXNCP-LPXYFIOKSA-N	426.509	4.063	30	1	IIEF	
CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]1[C@@H]1O[C@]1(C)CC[C@@H]1[C@@H](C=C(C)C2=O)C1(C)C	2356545073	CLBNVMAQWXNMGF-JCKSSYDQSA-N	446.584	4.251	30	1	IIEF	
CO[C@@]1([C@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)C(=O)C(c2ccccc2)=C1N(C)C	1860366	CFCIJWHBXHLKOF-AJTFRIOCSA-N	448.563	4.462	30	1	IIEF	
CO/N=C1\[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(F)(F)F)cc2)CCC1(C)C	13910187	SDSXDFPBKDFDPM-OUVMHPDLSA-N	426.439	4.311	30	1	IIEF	
N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1	95604920	RIMLVFYSAWNNSE-SDHSZQHLSA-N	443.453	4.249	30	1	IIEF	
N#Cc1ccc(-c2ccc3c(c2)[C@@H]2[C@@H](CCN2C(=O)c2ccccc2F)[C@@H](CO)N3)cc1	95877602	KSRSPSRTZWYQIX-AMDXRBSFSA-N	427.479	4.354	30	1	IIEF	
COc1ccc(CNc2nnc(N[C@H]3CC[C@H](O)CC3)c3ccc(C#N)cc23)cc1Cl	103234006	JOWCQLYFAGMJKY-CALCHBBNSA-N	437.931	4.491	30	1	IIEF	
CC(C)(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)cc2C(N)=O)cc1)[C@H](O)C(F)(F)F	205072278	KZDYCWOHUSQCAJ-VOWSPCBNSA-N	449.477	4.181	30	1	IIEF	
N#Cc1ccc2c(Oc3ccc(F)cc3OCCn3ccc(O)nc3=O)cc(F)cc2c1	299837587	RQCNWTHUESPRKJ-UHFFFAOYSA-N	435.386	4.123	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)cc2cn[nH]c12	587889473	XDFLIEGPBDVCOY-UHFFFAOYSA-N	437.124	4.343	30	1	IIEF	
O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OC(F)(F)F	587891760	NRMIMXWCLVFHQW-UHFFFAOYSA-N	430.209	4.415	30	1	IIEF	
Nc1ccc2c3c1[C@]1(C(Cl)=C(NCCc4ccccc4)C(=O)c4ccccc41)N(CC3)C2	962950045	DKLWZRKFAABUFI-HHHXNRCGSA-N	441.962	4.363	30	1	IIEF	
COC(=O)c1ccc(-c2cc(C#N)cc([C@]3(C(C)C)C=C(N)Oc4n[nH]c(C)c43)c2)s1	1772623542	FUAUWFCXVBXZTA-HSZRJFAPSA-N	434.521	4.240	30	1	IIEF	
O=C1C=C(N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Cl)C(=O)c2ccccc21	1857585630	QOCSZGSWOBAMMX-JOCHJYFZSA-N	430.891	4.443	30	1	IIEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC([C@H](C)[C@@H](C)O)=C(C(=O)OC)[C@H]3C2=CO1	2356603088	XINDMVOXUMLKKE-WETCERMGSA-N	448.943	4.311	30	1	IIEF	
N#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cccc(Oc2ccccc2)c1	82064730	KMVBFEJTIFMMCE-QHCPKHFHSA-N	445.544	4.150	30	1	IIEF	
COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCc1ccnc(/C=N/O)c1O)CC2	95573279	VPVGQINAOQRXHE-ISAGNRBTSA-N	447.535	4.193	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1N1CCCC1=O	587879452	DTKWKFIJEQVTOJ-UHFFFAOYSA-N	435.738	4.484	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC=C(C)[C@H](O)[C@@H]3[C@H](O)[C@H](C)C[C@@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	2356382721	LIXVTMWBYCIOIH-ZOPOTEINSA-N	438.564	4.098	30	1	IIEF	
CCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@H](O)CC(=O)N[C@@H]1C[C@](C)(CC)OC1=O	2356715442	XBYCOGZPIJDSKX-FEFHMDPLSA-N	435.605	4.358	30	1	IIEF	
ON=CC1=C[C@@]2(O)CCC=CCCCCN3CC[C@@H]1[C@@]1(C[C@@H]4C=CCCCCN4[C@@H]21)C3	2356785566	AJTCTFMYBDYBRL-DQUFFZNGSA-N	425.617	4.129	30	1	IIEF	
N#Cc1cnn2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc12	150033165	JERZBICCWPTZQV-UHFFFAOYSA-N	444.366	4.494	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc([N+](=O)[O-])cc1C(F)(F)F	587892426	HKKJXPYPYQJUOA-UHFFFAOYSA-N	432.185	4.026	30	1	IIEF	
CN(C)CC(C)(C)Cn1c(CCCc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21	38335032	YZWYWVZSKGQILC-JQIJEIRASA-N	434.584	4.318	30	1	IIEF	
CN(C)c1ccc(C(=NNc2ccccc2)c2ccc(N(C)C)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]	68581930	FFFMRLDMEHRUFZ-UHFFFAOYSA-N	448.483	4.500	30	1	IIEF	biogenic
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23C[C@@H]4CC(C[C@@H](C4)C2)[C@@H]31	95556720	AHOHHOLUYZWALT-XEMKDLJRSA-N	439.508	4.102	30	1	IIEF	
C=C(CCC(=O)N1CCC[C@H](C(=O)O)C1)N(CC(C)(C)C)c1ccc(Cl)cc1CO	102825479	JVDKWVJFUBGJQY-KRWDZBQOSA-N	436.980	4.302	30	1	IIEF	
CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2cc(C#N)cc(Cl)c2[nH]1	586937628	SCJANEKCLYPFIQ-MRXNPFEDSA-N	449.001	4.478	30	1	IIEF	
COc1ccc(COc2cc(OC[C@@H]3CO3)cc3oc4c(OC)cccc4c(=O)c23)cc1	1772616950	KUCCLTIYNGLAAC-GOSISDBHSA-N	434.444	4.320	30	1	IIEF	
COc1ccc(C(C)=O)cc1CSC1=NN/C(=C2/C=CC=CC2=O)N1c1ccccc1	104023288	NJRQBWNGNUCJLU-BSYVCWPDSA-N	431.517	4.419	30	3	IIEF	
CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2C2=NO[S@](=O)N2)cc1	11687216	NWZZJFYBFATYKU-JGCGQSQUSA-N	445.548	4.186	30	1	IIEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccs1	20029000	JSSBTHDDNWSSGB-VCQXJBOOSA-N	449.594	4.498	30	1	IIEF	
CCC1=C(O)C[C@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O	101443049	NXWOMRQRCZYWSE-KRWDZBQOSA-N	433.957	4.215	30	1	IIEF	
O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccs1)c1cccnc1	143698435	VGDQFKVPSRQWAE-NRFANRHFSA-N	429.501	4.445	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)COC(=O)c2cccnc2)[C@@H]1C/C=C1\C=COC1=O	169346716	YKUXNPXNRJCEBT-UIGIUKKHSA-N	437.536	4.375	30	1	IIEF	
COc1cc(C#N)ccc1-c1ncc(F)c2cc(S(=O)(=O)Nc3nccs3)ccc12	225114326	OPHOWTJBKZAIAG-UHFFFAOYSA-N	440.481	4.178	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C)nc2-c2ccc(C#N)cc2)N1	587765259	SAJWAHMNHAUZQY-GTJPDFRWSA-N	425.305	4.484	30	1	IIEF	
Cc1cnn(Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2F)c1	587894443	KHGARKWQDSGZLC-UHFFFAOYSA-N	430.310	4.396	30	1	IIEF	
CC[C@@H](c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)N1CCNCC1	587884395	KXYBJEQOPFDHFJ-QHCPKHFHSA-N	444.406	4.060	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Br)c2cc[nH]c12	587889129	GIDYHRKQUCRUTR-UHFFFAOYSA-N	437.124	4.343	30	1	IIEF	
CS(=O)(=O)c1ccc([C@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1	42989808	OXJGQTIVCHEXQS-HSZRJFAPSA-N	436.508	4.053	30	1	IIEF	biogenic
CC[C@H](C)[C@H](S)C[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	253633020	GCAAQVSJZSXZDY-NTSGDEEZSA-N	429.582	4.098	30	1	IIEF	
CCOC(=O)[C@H]([C@H]1CCc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C1)[N+](=O)[O-]	587096446	BKBDNXOQICUWGE-PSLXWICFSA-N	430.460	4.068	30	1	IIEF	
CCOc1ccc([C@@]2(C=O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCC	587802298	RHSSGGODPGZFIU-LRTDBIEQSA-N	436.321	4.362	30	1	IIEF	
CCOC(=O)CCC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884428	LQJDVHMYGOXUAR-UHFFFAOYSA-N	446.330	4.230	30	1	IIEF	
CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc[nH]c12	587886654	OJTKFIPVPUHEPZ-UHFFFAOYSA-N	429.303	4.362	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)cc1C(=O)O	587892786	MUUSKWJVCSOVLS-UHFFFAOYSA-N	430.209	4.421	30	1	IIEF	
N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)c1ccc(-c2ccccc2)cc1	653887986	HQSRTSNGRWFCQM-SANMLTNESA-N	433.511	4.488	30	1	IIEF	
CON=C1CCC(CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1	1772584719	IIBVIRHVUVVPBQ-UHFFFAOYSA-N	446.957	4.341	30	1	IIEF	
CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]1[C@@H]1O[C@]1(C)CC[C@H]1[C@H](C=C(C)C2=O)C1(C)C	2356545074	CLBNVMAQWXNMGF-KOHDPXKPSA-N	446.584	4.251	30	1	IIEF	
CC[C@H]([C@H](C)O)[C@H](C)[C@@H]1O[C@@H]1C[C@H](C)C=C[C@@H]1O[C@]1(C)[C@@H]1O[C@H](CC(=O)O)CC[C@H]1C	2356823180	GJPHSJPQSAVMRZ-FOHRMIJRSA-N	438.605	4.195	30	1	IIEF	
Cc1cc2c(c(=O)o1)[C@@]1(C(=O)N(c3ccccc3)c3ccccc31)C1=C(CCCC1=O)O2	199741444	FCUHOLRYGZRKEC-SANMLTNESA-N	425.440	4.312	30	3	IIEF	
CCCCCC/C(S)=N/CC(=O)NC[C@@H]1[C@@H]2CC[C@H](O2)[C@@H]1C/C=C/CCCC(=O)O	100664983	HRDSTLFKRWABMM-TYJXRIRASA-N	438.634	4.396	30	1	IIEF	
CC1(C)Cc2c(C#N)c(SCCc3ccc(F)cc3)nc(N3CCOCC3)c2CO1	299871639	YYFDABDFUSOKTK-UHFFFAOYSA-N	427.545	4.115	30	1	IIEF	
CCCCCCC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)N(C(=O)OC(C)(C)C)[C@H]1O	1857617056	QYTVAVMVEQCJLV-ICSRJNTNSA-N	440.606	4.447	30	1	IIEF	
CC(=O)Cc1cc(O)cc(O)c1C[C@H](C)C(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@H](C)[C@@H](C)O	2356325385	OKDIRXPPBVQCFV-SMMRIJLZSA-N	444.568	4.092	30	1	IIEF	
C[C@H](NC(=O)c1cccc2c1N(Cc1cccc(C#N)c1)CC2)c1ccc(C(=O)O)cc1	43178379	GANVCUYCBMCPIX-KRWDZBQOSA-N	425.488	4.310	30	1	IIEF	
CCC#CCOC(=O)CN(C)C(=O)c1coc(-c2ccc(OCCCCCC)cc2)n1	82073994	AKYJKZHRAHKYEA-UHFFFAOYSA-N	426.513	4.329	30	1	IIEF	
C/N=C(\O)c1cccc(-c2ccc3nnc(-c4ccc(OCCCN(C)C)cc4)n3c2)c1	82082695	ONJQGSZIBJKYOE-UHFFFAOYSA-N	429.524	4.328	30	1	IIEF	
CC1(C)C[N+](C)([C@@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)C1	222981680	GFAWYAAAFLWBLO-ZTNFWEORSA-O	441.987	4.099	30	1	IIEF	
COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5c(C#N)cccc5[nH]4)[nH]c23)cc1	586953677	QBTWOWCILVPFEJ-UHFFFAOYSA-N	443.488	4.392	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=N/Nc2nc(O)c(CC(=O)O)s2)s1	587920951	QGWGTROSYGHLOR-UFFVCSGVSA-N	447.925	4.045	30	1	IIEF	
C=C(C)CCC[C@@H](CO)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	2356306218	HNQRMOJTAJJNGJ-HZAJXFSRSA-N	434.661	4.303	30	1	IIEF	
C#CCOc1ccc(CCNC(=O)[C@H](CC2=C(C)CCCC2(C)C)OCC#C)cc1OC	29126695	NUPVNHTXGZGOIC-VWLOTQADSA-N	437.580	4.301	30	1	IIEF	
COC(=O)[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	36161353	RJLHDHQCZVMFRU-SKWRMQMOSA-N	444.535	4.323	30	1	IIEF	
Cn1nccc1-c1cccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)c1	95584515	HTNFMVHAMIWGAV-UHFFFAOYSA-N	437.506	4.008	30	1	IIEF	
N#Cc1cc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2cc1C(F)(F)F	586955683	LAVXSTOKLZUYEK-UHFFFAOYSA-N	440.834	4.168	30	1	IIEF	
C#CCN(Cc1nc2c(Cl)ncnc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	587191174	RCIPBAHWETUTLM-UHFFFAOYSA-N	443.894	4.391	30	1	IIEF	
COc1cc2c(cc1OC)[C@@](CC#N)(c1ccccc1)N(C(=O)c1ccccc1N)CC2	963157282	KGVANJRTYVBQNX-AREMUKBSSA-N	427.504	4.142	30	1	IIEF	
CCCCCCCCCCC[C@@H]1CCN[C@H](C(=O)N[C@H](CO)[C@H](O)c2ccccc2)C1	1857579994	VDKOTIHUWDZAJK-RVFVQDDPSA-N	432.649	4.486	30	1	IIEF	
COC(C)(C)C=CC[C@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@@H]1C=COC(=O)C=C(C)C	2356704274	NRPDVSQCYBOWBQ-AOJNWGRGSA-N	446.584	4.490	30	1	IIEF	
CC1=C(S[C@@H]2CCOC2=O)[C@@]2(C)C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C1	27712168	JBNWTNXLSLDHLW-VUHVDNMGSA-N	432.557	4.290	30	1	IIEF	
Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1C#Cc1cnc2ccnn2c1	95587840	WHHSWSVEDVSZHP-UHFFFAOYSA-N	431.293	4.452	30	1	IIEF	
N#Cc1cc(-c2ccnc(Nc3cnn(C[C@@H]4CCOC4)c3)c2)ccc1OC1CCOCC1	146500335	XXSJUYSLBGBRGF-SFHVURJKSA-N	445.523	4.155	30	1	IIEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C/C=C/c2ccccc2)CC1	222098793	XSLUOOQSJAAORD-JXMROGBWSA-N	440.551	4.144	30	1	IIEF	
COc1ccc2c(c1OC)[C@]1(C(NC(C)C)=C(Cl)C(=O)c3ccccc31)N(C)[C@@H](C)C2	962627963	NSJIOQYEAXBCIN-ODCWNRFASA-N	440.971	4.469	30	1	IIEF	
CC[C@H](C)CCC(=O)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@H]12	2356653039	YQMGQEJXXQCDAU-FQTGUPKASA-N	436.460	4.074	30	1	IIEF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1cccc2ccccc12	27311578	OITJHBJCHPRBCI-UPVQGACJSA-N	432.520	4.017	30	1	IIEF	
COc1c(F)c(F)c(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c1F	587892599	VFQYTIUFQVSBQA-UHFFFAOYSA-N	434.216	4.463	30	1	IIEF	
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(Oc4ccc(C#N)cc4)c(C)c(O)c3[C@]2(C)C1=O	621431296	PSLMMLKGEKQLFV-RUZDIDTESA-N	445.427	4.085	30	1	IIEF	
Cc1nccnc1C(=O)Nc1cc(C#N)ccc1N1CCC(Oc2ccc(F)cc2F)CC1	1857553130	CWEJLPPCQUIFLR-UHFFFAOYSA-N	449.461	4.235	30	1	IIEF	
CC=C[C@H](OC(C)=O)[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@@H]3CC[C@]21C	2356375919	IZVFLWXSSIJELF-LFJXJDPESA-N	442.596	4.284	30	1	IIEF	
COCC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1	2005182	MXBVVVDUUIDCNR-UHFFFAOYSA-N	435.281	4.201	30	1	IIEF	
Cc1cc(Br)c(C)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890005	KFXZXKTZELXSMB-UHFFFAOYSA-N	426.141	4.478	30	1	IIEF	
N#Cc1ccc2nc([C@H]3[C@H]4c5cc(Oc6ccnc7c6CCC(=O)N7)ccc5O[C@H]43)[nH]c2c1	1772600478	NPRSDLJOCFPENZ-XPWALMASSA-N	435.443	4.149	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)[C@H](C)CC)CC[C@H]1C)[C@H]2OC(=O)C(C)=CC	2356431427	QLTBTKCOKBXUAF-GFISXNSWSA-N	432.557	4.378	30	1	IIEF	
COc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)NCCCCCC(=O)NO	3818718	HZGUVCKYMCTGIS-UHFFFAOYSA-N	446.891	4.344	30	1	IIEF	
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc([S@@](=O)C(F)(F)C(F)F)cc1F	31500254	RVQSTZNBXXJVHY-LJAQVGFWSA-N	442.312	4.031	30	1	IIEF	
CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)cc3)c2)cc1	45337682	BXCQIDVVQQYTNJ-UHFFFAOYSA-N	427.508	4.194	30	1	IIEF	
CCS(=O)(=O)c1ccc(-c2cc(-c3cnnc4c3ncn4C3CC3)ccc2F)c(C#N)c1	150107032	HXRKYFIRLIPADY-UHFFFAOYSA-N	447.495	4.300	30	1	IIEF	
CN(C)Cc1ccc(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cnc(C#N)nc4)cc23)nc1	203796376	XIYHCKMDXCQXCX-UHFFFAOYSA-N	449.518	4.356	30	1	IIEF	
C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)C[C@@H](C)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356584739	QPGWFFXHPZTAJK-JREGBQIVSA-N	433.592	4.261	30	1	IIEF	
C=C(C)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1	45347361	NNZZXQHYOLMHKT-DZZUKKPASA-N	440.949	4.269	30	1	IIEF	
N#Cc1cccc(-c2ccc(NCC3CCC4(CC3)CN(c3cccnn3)C(=O)O4)nc2)c1	143195400	IUVPMHZRMHZWPW-UHFFFAOYSA-N	440.507	4.408	30	1	IIEF	
C[C@@H](Oc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O	587879736	HESGTAXINBMUSD-GFCCVEGCSA-N	440.710	4.209	30	1	IIEF	
COC(=O)C1(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CCC1	587882005	JGKMYUKCXPTYBE-UHFFFAOYSA-N	430.331	4.299	30	1	IIEF	
CCCCNC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587894621	RJJQFEIWCKSXOK-UHFFFAOYSA-N	435.326	4.373	30	1	IIEF	
CCOc1cc(/C=C2/SC(=S)NC2=O)c(C#Cc2cc(Cl)ccc2OC)cc1O	587920191	DTEBUVGBWNPBPY-YBFXNURJSA-N	445.949	4.342	30	1	IIEF	
C=CCc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc(OC)c1O	963177525	JZVNYTNTESKYOZ-KBXCAEBGSA-N	441.833	4.490	30	1	IIEF	
C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@@]2(COC(=O)CCC)[C@@H](OC(=O)C=C(C)C)C1	2356539006	ZFKORIOLBGMRAA-IZZGNVEXSA-N	448.556	4.211	30	1	IIEF	
ON=CC1=C[C@@]2(O)CCC=CCCCCN3CC[C@@H]1[C@@]1(C[C@H]4C=CCCCCN4[C@@H]21)C3	2356785568	AJTCTFMYBDYBRL-OAQXCZEZSA-N	425.617	4.129	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@H](O)C#Cc2ccccc2)[C@]13C(=O)O	100936379	XOWPLIWTGFHDCN-AJBHIFKISA-N	432.560	4.324	30	1	IIEF	
CCOC(=O)c1cc(C)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]	587877560	BAAXHHBCKLKRFI-UHFFFAOYSA-N	449.290	4.097	30	1	IIEF	
C=C1CC[C@@H](C(C)C)[C@@H]2[C@@H]1[C@H]1O[C@@H]2[C@@](C)(OC(=O)CCC)CC[C@@H](OC(C)=O)C(=C)[C@H]1O	2356497919	CYUQGWWABWBUCM-YKXFDGADSA-N	448.600	4.353	30	1	IIEF	
C=C1[C@@H]2[C@H]([C@@H](C(C)C)C[C@H]1OC(=O)C=C(C)CC)[C@H]([C@H](C)O)C(=O)[C@@H]2OC(=O)[C@@H](C)CC	2356541850	YTOWGNDHXAGFBR-HRJSAJSPSA-N	448.600	4.257	30	1	IIEF	
COc1cc(-c2c(C#N)c(=O)oc3cc(N(C)C)ccc23)cc(Br)c1OC	38450102	HHAKQTUAGRMQFZ-UHFFFAOYSA-N	429.270	4.177	30	1	IIEF	
COc1ccc(-c2nc3ccc(/N=C(\O)c4cc(OC)c(OC)c(OC)c4)cn3n2)cc1	82079166	MDLWIQJPXALDAT-UHFFFAOYSA-N	434.452	4.067	30	1	IIEF	
O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccccc3)ccc1N[C@H]2CO	95795556	WSXIZKFWEUHZCR-HRNNMHKYSA-N	426.491	4.215	30	1	IIEF	
C=CCn1c(SCC(=O)Nc2ccc(/C(C)=N/O)cc2)nnc1-c1ccc(OC)cc1	103231737	HAHBKIFMKZZFIU-CVKSISIWSA-N	437.525	4.069	30	1	IIEF	
CN1C(=O)C(C)(C)[C@](C)(c2cc(Nc3ccc(C#N)cc3C(F)(F)F)ccc2F)N=C1N	114110076	ZLVJZYYAWCAHNK-NRFANRHFSA-N	447.436	4.488	30	1	IIEF	
N#C[C@@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc[n+](Cc2ccccc2Cl)cc1	169730391	JZDOBSJYAAFDPO-GHTZIAJQSA-N	442.882	4.424	30	1	IIEF	
CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1ccc(OCCCN(C)C)cc1)C2=O	299866238	VMSHYDGJFXDHLJ-KQWNVCNZSA-N	438.524	4.474	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(c2ccc(-n3cccn3)cc2)N1	587760946	RHNSQTMEQWDYBS-SZNDQCEHSA-N	425.305	4.465	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)C(C)=CC	2356611036	HHQDGAVTKPJFMS-SQDATOHTSA-N	430.541	4.401	30	1	IIEF	
Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21	36410051	YQXILKJGVOJFGC-FYWRMAATSA-N	426.520	4.294	30	1	IIEF	
CN(Cc1ccc(C#N)cc1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)ccn2)CC1	45227360	LKTLPWNADKOWPG-UHFFFAOYSA-N	443.526	4.445	30	1	IIEF	
CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@H]2[C@H](CCN2C(=O)NC2CCCC2)[C@@H]1CO	95877878	UUIHSLJAACWLQP-IEZKXTBUSA-N	430.552	4.051	30	1	IIEF	
O=C(c1ccccc1F)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@H]21	95878342	IDYYQGWMPBEZJG-BYXVTNLJSA-N	444.481	4.354	30	1	IIEF	
CCCCCCC[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)NC1CCCCC1	103270659	FEEPXWBVSYVDPQ-JOCHJYFZSA-N	445.604	4.207	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	2356329024	PUMUUUQEIUDTCS-WURFEHGPSA-N	438.564	4.338	30	1	IIEF	
C[C@H](C=O)CCCCC[C@H](CCCCC(=CC(=O)O)CNC(=N)N)Cc1ccc(O)cc1	2356366330	FTSGQSBQSSZTGD-VQTJNVASSA-N	445.604	4.391	30	1	IIEF	
CC#CC#C/C=C1\C=C[C@@]2(CC[C@@H](OC(=O)[C@](OC)(c3ccccc3)C(F)(F)F)CO2)O1	238771768	KBYDPKQBDCSBAD-CXUUVUIJSA-N	446.421	4.006	30	1	IIEF	
CC(C)(C)OC(=O)NCc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887624	VPXOSSCOPYQENT-UHFFFAOYSA-N	448.350	4.124	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)c(O)c(C(F)(F)F)c1	587892488	IQBRPGSQLLGGPW-UHFFFAOYSA-N	446.208	4.126	30	1	IIEF	
CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](COC(C)=O)CC[C@H]2[C@]1(C)C(=O)C1=C(O)C(=CC)NC1=O	2356342746	FZMNHTGGVSHQIJ-UJEIRELNSA-N	427.541	4.155	30	1	IIEF	
COC(=O)C1=C(c2ccccn2)N(Cc2ccc(Cl)cc2)[C@@H](c2ccccn2)CC1=O	28971155	ANFLAHGQFJOLID-HXUWFJFHSA-N	433.895	4.230	30	1	IIEF	
CCOC(=O)c1nn(C(=O)CCCOc2ccc(Cl)cc2Cl)c(OCC)c1C#N	587874999	MFTLBMWFAFTGGM-UHFFFAOYSA-N	440.283	4.136	30	1	IIEF	
O=C(O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(F)(F)F)c1	587892321	GFCYNHRHHILRPP-UHFFFAOYSA-N	444.236	4.350	30	1	IIEF	
C=C1[C@@H](NC)CC[C@]23C[C@@]24CC[C@]2(C)[C@@H]([C@@H](C)N(C)C(C)=O)[C@@H](O)C[C@@]2(C)[C@@H]4CC[C@@H]13	118916787	CSOBXDYXHKEOPC-ZSWQTNDXSA-N	428.661	4.381	30	1	IIEF	
C[C@H]1CCCN1c1ccc(-c2ccnc(Nc3ccc(NCCN(C)C)nc3)n2)cc1C#N	143606831	AHVPZFYUSYAPCO-SFHVURJKSA-N	442.571	4.116	30	1	IIEF	
CCc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc(C(=O)O)[nH]c12	587886084	AXRSZVSNRMLNLY-UHFFFAOYSA-N	429.303	4.446	30	1	IIEF	
O=C(O)COc1ccc2ccccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887886	DFNUBYDJIMZGBR-UHFFFAOYSA-N	442.298	4.320	30	1	IIEF	
CCCCCCC[C@H]1CN(S(=O)(=O)c2ccc(C)cc2)N(C(=O)OC(C)(C)C)[C@@H]1O	1857617055	QYTVAVMVEQCJLV-AZUAARDMSA-N	440.606	4.447	30	1	IIEF	
COc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1CN1CCN(C)CC1	45201605	XLNDMRJADBFYDD-UHFFFAOYSA-N	440.547	4.234	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2c(OC)c(OC)ccc12	102821299	QTUOJHIUDJIZET-ODLFYWEKSA-N	427.428	4.034	30	1	IIEF	
N#Cc1cccc(O[C@H]2CC[C@H](NC(=O)CCSc3nc(O)c4ccccc4n3)CC2)c1	299847932	ZTMJFCMMULUTEL-IYARVYRRSA-N	448.548	4.196	30	1	IIEF	
CC(C)Oc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]1C2	1857747963	GZVFQTNJBRLTFZ-IBGZPJMESA-N	445.466	4.423	30	1	IIEF	
O=C1OC2=C(c3ccccc3)C(=O)C3=C(C2=C1c1ccc(O)cc1)c1ccc(O)cc1OC3	14638622	LZQNETCPHATEFW-UHFFFAOYSA-N	436.419	4.248	30	1	IIEF	biogenic
CC(=O)N1CCC(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCC(C)CC3)c2)CC1	29046848	LXNSFOLMNZRZMW-UHFFFAOYSA-N	434.540	4.366	30	1	IIEF	
O=C1Nc2ccccc2/C1=N/N=C1\SCC(=O)N1c1cccc(Oc2ccccc2)c1	71329628	RJAJALDUZFOMQL-RWEWTDSWSA-N	428.473	4.271	30	1	IIEF	
COc1cc2ncc3c(c(-c4ccc(C#N)cc4)nn3C)c2cc1OCc1ccnc(N)c1	169704802	PUCJFCDFFWNQRC-UHFFFAOYSA-N	436.475	4.225	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])ccc1Br	587879740	HJYYAKJHJAQDMJ-UHFFFAOYSA-N	442.096	4.375	30	1	IIEF	
CC(C)(C)OC(=O)Oc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587888897	RQCYJCDIIOSCMB-UHFFFAOYSA-N	435.307	4.413	30	1	IIEF	
C[C@@H](C(=O)Nc1ccc(C(=O)O)c(F)c1)n1ccc(-c2cc(Cl)ccc2C#N)cc1=O	1772605931	IMVUPWVKUPCHKR-LBPRGKRZSA-N	439.830	4.077	30	1	IIEF	
CC(=NO)[C@]1(N2[CH]C=CC=C2)[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356543549	QFKIDMVWJAWKBX-HYSRUFNASA-N	425.593	4.417	30	1	IIEF	
N#C[C@@H](c1ccc2c(c1)OCO2)c1c(Cl)cnn(Cc2cccc3ccccc23)c1=O	73351393	FDBCGCLFQZBTLF-IBGZPJMESA-N	429.863	4.482	30	1	IIEF	
N#Cc1cc(Br)c2[nH]c(-c3nnn(Cc4cccc(F)c4)c3Cl)nc2c1	587160619	DVLBGBWEFMGNIS-UHFFFAOYSA-N	431.656	4.296	30	1	IIEF	
CCOc1ccc([C@]2(C=O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCC	587802297	RHSSGGODPGZFIU-ASSNKEHSSA-N	436.321	4.362	30	1	IIEF	
Cn1c(C(=O)O)ccc1-c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587881780	BFMSAAIDSCDPKH-UHFFFAOYSA-N	441.314	4.408	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(OC(F)(F)F)c1CO	587891426	DEHQKPPXMFZFPD-UHFFFAOYSA-N	432.225	4.095	30	1	IIEF	
C=CCn1cc(C(=O)N(C)C2CCN([C@@H](C)c3ccccc3)CC2)c2cc(C)[nH]c2c1=O	1772617105	WFCPQMAYBTUYAR-IBGZPJMESA-N	432.568	4.122	30	1	IIEF	
CC(=O)Nc1ccc(/N=N/c2c(N)nn3c(-c4ccccc4Cl)c(C#N)c(=O)[nH]c23)cc1	1772618823	DAKZWTBXQJXNHE-BYYHNAKLSA-N	446.858	4.171	30	1	IIEF	
CC1(C)C(=O)C[C@H]2O[C@H]3C[C@H]1[C@@]2(C)[C@@H]1CC[C@]2(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]42[C@@]31C	2356824693	GXKXFHQJDFIVQC-VOGDDOMSSA-N	440.536	4.230	30	1	IIEF	
COc1cc2[nH]c(-c3ccc(F)cc3)c(CCC/C(O)=N/S(C)(=O)=O)c2cc1C#N	29041430	FIOACYLNJGQQFQ-UHFFFAOYSA-N	429.473	4.093	30	1	IIEF	
N#Cc1c(F)c(Cl)c(C(C(=O)c2ccc(F)cc2)=C2NCCCCN2)c(C#N)c1F	45374470	XKXBCSLUZPIRTD-UHFFFAOYSA-N	430.817	4.025	30	1	IIEF	
O=C(/C=C/c1ccccc1)COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O	72118957	TXTUYVANNFUZOG-RMKNXTFCSA-N	430.412	4.238	30	1	IIEF	
COc1cccc(Cl)c1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N	473194450	HIIGTUAMIGIPMR-UHFFFAOYSA-N	433.848	4.347	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCC=O)([C@H](C)NC(=O)OC(C)(C)C)N1	587750245	SBFVHPSVPTXHKP-QAJFTPDKSA-N	443.357	4.210	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(F)c([C@H](O)C(F)(F)F)c1	587893167	VTNOOZNUXOPXPB-SFHVURJKSA-N	434.216	4.439	30	1	IIEF	
COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@@H](O)[C@@]21C)[C@@]1(C)CCC(=NO)C[C@@H]1C[C@H]3O	2356306997	MAIZPBCSIQEGJZ-QFAOVVPLSA-N	435.605	4.006	30	1	IIEF	
CC1=C([C@H](C)[C@@H]2NC[C@@H](C)C[C@@H]2O)CC[C@H]2C3=C(C(=O)[C@H]12)[C@]1(C)CC[C@H](O)CC1=CC3	4008414	JEOLXONPOHXANX-ACRMOLSCSA-N	425.613	4.085	30	1	IIEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/O[C@@H]2CCCCO2)[C@]13C(=O)O	101484496	HUWZSADBZHWVIU-ZMTMYYGSSA-N	429.557	4.440	30	1	IIEF	
C[C@@H](c1ccccc1)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1	218408577	KKUCZNSVYFOTDO-SFHVURJKSA-N	446.530	4.331	30	1	IIEF	
CCOC(=O)C[C@@]1(c2ccc(C#N)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587730549	FTAAJGQKWFJKDR-ZSEKCTLFSA-N	431.305	4.191	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(O)c(F)c1F	587892457	SGLMEPDLWCXEPR-UHFFFAOYSA-N	449.078	4.450	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)C(C)=CC	2356611033	HHQDGAVTKPJFMS-BSIGTMBNSA-N	430.541	4.401	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H]2OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)CC[C@H]1C	13299782	SRBBDMVRDLLMJD-RXFXNGCSSA-N	430.541	4.298	30	1	IIEF	endogenous,in-man
CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(CN2CCOCC2)cs1	103530715	AUEHYFISWTXJBN-OBVHCKHUSA-N	430.570	4.198	30	1	IIEF	
COCCO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC	103866182	GOGLAWVMMPQWAY-ZEZKVYLTSA-N	429.513	4.338	30	1	IIEF	
CC(C)(C)C(=O)Nc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cnc1C#N	587580196	RMZDQUNYFCBWEB-NFBKMPQASA-N	443.459	4.346	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc([C@H](CC(=O)O)NC(=O)C(F)(F)F)s1	587912693	NAJGEEMQMDNJGS-ZDUSSCGKSA-N	431.819	4.004	30	1	IIEF	
CC(C)CC=C[C@@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21CO	2356455654	CGOSTLVIKROWHP-ZVQBJJITSA-N	430.629	4.431	30	1	IIEF	
CCCCCCCC(=O)CC(=O)C=Cc1cc(OC)c(O)cc1CC1=CN[C@@H](N)C=C1	2356837716	LMIZHOQHOSOSMZ-RUZDIDTESA-N	426.557	4.173	30	1	IIEF	
Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1ccnc(N2CCOCC2)c1	220602832	ZVINRJBBUUYHRX-UHFFFAOYSA-N	441.535	4.342	30	1	IIEF	
N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4cccnc4[nH]3)CC1)CC2	473131320	OOXFMJGDFBFGOK-RXAXNXDRSA-N	427.552	4.172	30	1	IIEF	
CN1C(=O)N(C)[C@@H]2N=C(SCc3ccc(Cl)cc3)N(/N=C/C=C/c3ccco3)[C@@H]21	1857755118	ILCIBUSBJCZGCJ-IMNSKHNMSA-N	429.933	4.186	30	1	IIEF	
C=C[C@]1(C)CC[C@H](C=CC=CC(C)(C)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2OC(C)=O)C[C@H]1C(=C)C	2356669744	LYLYVDNCRXWQPN-MBTAFHKOSA-N	448.600	4.089	30	1	IIEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C=CC[C@H](C)OC(=O)C(C)=CC)[C@H]2C)[C@H](O)[C@@H]1O	2356752989	LEVRLHOYJMXLQN-JWMYDSOUSA-N	448.600	4.113	30	1	IIEF	
CC1(C)O[C@@]23C[C@@H]4CC[C@@H](CO)[C@](N)([C@@H]2C#CCc2cc(O)ccc2C[C@H]2CCC[C@@H]3C2)[C@@H]41	85543123	AYCHTKCSJIOQGF-FWFDROFXSA-N	449.635	4.200	30	1	IIEF	biogenic,in-vitro
CCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12	253638525	PIZHCOYTRVTFCP-CKLGPGBSSA-N	426.553	4.239	30	1	IIEF	
COc1ccc(NN=C(C(C)=O)[C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587747572	MISKYVMOEFQMMU-XUSGNXJCSA-N	448.336	4.403	30	1	IIEF	
O=C(O)COc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1	587886728	WLMHAOMRINIERP-UHFFFAOYSA-N	442.298	4.320	30	1	IIEF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@](CC#N)(C(C)(C)F)N2C(=O)OC(C)(C)C	962711809	QMJIQBZGLDGXOO-DHIUTWEWSA-N	434.483	4.334	30	1	IIEF	
C#Cc1ccc(F)cc1[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N	963150364	DXBPFUHUPZOSAT-RUZDIDTESA-N	430.479	4.194	30	1	IIEF	
N#C[C@@H](c1ccccn1)c1c(Br)cnn(Cc2cccc3ccccc23)c1=O	73404023	GOTMMBLIVUHFEX-SFHVURJKSA-N	431.293	4.258	30	1	IIEF	
C=CCN1C[C@@H]2C[C@H](C1)N2[C@H](c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1	141407414	FADXIKFNLNFDLC-RMTZWNOUSA-N	433.596	4.211	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(/C=N/OC[C@H]2CCCCO2)[C@]13C(=O)O	169342717	QOXACDYPUSFIJT-ZGJDQOKUSA-N	443.584	4.483	30	1	IIEF	
COC1CCC2(CC1)Cc1ccc(-c3ccc(C#N)s3)cc1[C@@]21N=C(N)N(C(C)C)C1=O	169700465	NBKWLLVOPXTMDY-VHNLKAGOSA-N	448.592	4.179	30	1	IIEF	
CCN/[SH]=C/N=C1\C=CC(=C2c3ccc(O)cc3Oc3cc(O)ccc32)C(C(=O)O)=C1	261527187	OGPGXHCVHUKIGS-ZMOGYAJESA-N	436.489	3.777	30	1	IIEF	in-vivo
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)ccc1C(=O)O	587892441	HVTTUQMAXHAMEZ-UHFFFAOYSA-N	430.209	4.421	30	1	IIEF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@@]1(CCC#N)c1ccccc1F	963148287	PPYUYUMRZOXLEB-IIBYNOLFSA-N	431.489	4.076	30	1	IIEF	
CC(C)=CC[C@@]12C[C@H](C(C)(C)O)OC1=C(C[C@@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	100783202	KXYBBCKZQBTXQB-QLODZENZSA-N	432.557	4.330	30	1	IIEF	endogenous,in-man
N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl	220440545	ABKCBHGHCYFDNT-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
O=C(C#Cc1ccccc1)N/C=C/C[C@H]1C[C@@H](O)CC/C=C/Cc2cccc(F)c2C(=O)O1	473123471	LRJFAYPCXTUVGN-DYCQVVEVSA-N	447.506	4.066	30	1	IIEF	
COc1ccc(C/N=C(\O)[C@@]2(C)Cc3c(-c4cccc(C(=N)O)c4)ccnc3O2)cc1OC	61895624	OMVRGQWPHNMZKC-RUZDIDTESA-N	447.491	4.499	30	3	IIEF	
Cc1nc2ncccn2c1C(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)c(Cl)c2)C1(C)C	254129570	RTYRPBCRONQBGK-MXVIHJGJSA-N	437.931	4.175	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c([C@]2(CC#N)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587789045	BHPQFZDUXQDHJZ-WIUDPPPLSA-N	448.336	4.401	30	1	IIEF	
Cc1cc([C@]2(CC#N)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)no1	963853911	JPHKCJVQKGMWEV-UZUQRXQVSA-N	425.485	4.085	30	1	IIEF	
CC1=C2C(=O)[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@]43C)[C@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C	12671000	CLEXYFLHGFJONT-XKQQAGFOSA-N	425.613	4.181	30	1	IIEF	
CN(C)CCO/N=C1/C(c2c(O)[nH]c3c(Br)cccc23)=Nc2ccccc21	40567109	CYXGVPFAWCPIFH-HKOYGPOVSA-N	427.302	4.053	30	1	IIEF	
CC(C)C[C@H](OC(=O)Nc1ccc(-c2cnc(-c3ccncc3)s2)cc1)C(=O)NCC#N	82061514	WLHKZBICPMMQIP-IBGZPJMESA-N	449.536	4.475	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccc(C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587730005	FBJMKTWJQOJSGY-JVJLVOBOSA-N	445.332	4.377	30	1	IIEF	
C=CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCCC)c3F)C2)cc1	1772617457	VTHBVRRVPKUPCN-YLJYHZDGSA-N	426.536	4.106	30	1	IIEF	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)N[C@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1	1857551964	DEFLQTCALFIEJY-PFBJXGPDSA-N	432.442	4.260	30	1	IIEF	
O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2ccccc2Cl)=C/C(=N/O)c2ccccc21	1857560146	BJDRMLWIFRMFIB-WEHFJGPMSA-N	445.906	4.438	30	1	IIEF	
CC=C(C)C(=O)Oc1cc(COC(=O)[C@@H](C)CC)ccc1[C@@]1(COC(=O)C(C)C)CO1	2356420204	RVUJVHDHQZMWHT-UPCLLVRISA-N	432.513	4.072	30	1	IIEF	
C=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21	12478872	UOEGPNVJDNLIFW-NRFANRHFSA-N	447.000	4.479	30	3	IIEF	
C=CCN(C/C(=N\O)c1sc(C(=O)OCC)nc1C)c1cccc(Br)c1	101716691	TYZIWNHDFSPBFD-RCCKNPSSSA-N	438.347	4.262	30	3	IIEF	
N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)nc1	28391477	QVFGWJZNSYEFOA-UHFFFAOYSA-N	449.470	4.182	30	1	IIEF	
CCCCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1	29389819	DLSHWTXXGZXIQU-QGZVFWFLSA-N	427.563	4.025	30	1	IIEF	
CN(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCCO)C1CCCCC1	45495144	DJVPXIWPGCQDDH-UHFFFAOYSA-N	445.567	4.307	30	1	IIEF	
C=C[C@]1(C)CC[C@H]([C@H](C)C(=O)[C@H](C=C(C)C)OC(C)=O)[C@@]12C(=O)Oc1ccccc1C2=O	254080376	VLAIOKFPOXWDDO-BWFWFSORSA-N	438.520	4.480	30	1	IIEF	
COC(=O)C1=C(C(=O)OC)[C@H](c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1	299867910	QSXBQAPHZRNQOS-OAQYLSRUSA-N	445.515	4.284	30	1	IIEF	
N#Cc1cc2c(nc1N)Oc1ccccc1[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587576288	NWSNQFYAPVCMHX-LVXARBLLSA-N	449.422	4.252	30	1	IIEF	
CC1(C)C(=O)C[C@@H]2O[C@H]3C[C@@]4(C)[C@H](c5ccoc5)C[C@@H]5O[C@@]54[C@]4(C)OC(=O)C[C@H]1[C@]2(C)[C@H]34	685935440	XYFUPHKWDUUJGG-XKSHJLTGSA-N	440.536	4.025	30	1	IIEF	biogenic,in-vitro
CN1C2=CC=C[C@]3(C2=Nc2ccccc21)c1ccc(B2OC(C)(C)C(C)(C)O2)c2c1CCN23	963158212	NFJNYSXNFLMZGK-HHHXNRCGSA-N	437.352	4.233	30	1	IIEF	
COc1ccc2c(c1OC)[C@](C)(C(C(C)=O)=C1SCCCS1)NCC21CCOCC1	963194181	SSKARXXZPCQZDL-QFIPXVFZSA-N	449.638	4.241	30	1	IIEF	
COc1ccc2nc(-c3ccc(F)cc3)cc([C@@H](O)[C@@H]3C[C@H]4CCN3C[C@@H]4C=NO)c2c1	1772639693	FWDRGIBJBIBPJA-INSIIIQSSA-N	435.499	4.253	30	1	IIEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCCC[C@@H]3C)cc2)nc1C	1857609620	XGGPXKWBMXGIJU-KDDXFAOSSA-N	442.633	4.359	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)[C@H](O)CC[C@H]2O[C@]21C	2356435474	DJMIMWXAZOSZSO-PGWVIPNDSA-N	446.540	4.107	30	1	IIEF	
CC(=O)OC=CC(=COC(C)=O)C[C@@H]1OC(=O)[C@@]2(CCC=C(C)CCC=C(C)C)O[C@H]12	2356493061	JFMWOOZGJZXDMD-ZDXQCDESSA-N	432.513	4.436	30	1	IIEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(=C5NCCc6nc[nH]c65)C(=O)[C@]4(C)[C@H]3CC[C@]12C	2356796368	NEGWTHUBGJVJFA-QAVMPIPMSA-N	433.596	4.469	30	1	IIEF	
C#CC(=O)N(c1cccc(C(F)(F)F)c1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1	1376649	BDUHYUALIVDKAF-QFIPXVFZSA-N	444.453	4.480	30	1	IIEF	
COc1cc(Nc2ncc(Cl)c(-c3cccc(CC#N)c3)n2)ccc1N1CCN(C)CC1	95596063	ZLZJYPLAARWUEF-UHFFFAOYSA-N	448.958	4.367	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N(C)c2ccc(O)cc2)cc1	587918121	BOQWURHFXZSDRY-UHFFFAOYSA-N	427.909	4.279	30	1	IIEF	
CC(=O)c1ccc2c(c1)[C@@]1([C@H](C#N)CCC1(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962617868	CTQDBJDJUPCKCI-WVMBUTMQSA-N	426.513	4.291	30	1	IIEF	
Cc1ccoc1C(=O)Nc1cccc(C#Cc2cncc(C(=O)N=S3(=O)CCCC3)c2)c1	1772619713	XDMQGCSGNALEEM-UHFFFAOYSA-N	447.516	4.037	30	1	IIEF	
Cc1cc2ccc(C#N)cc2c(C)c1Oc1ccccc1OCCn1ccc(O)nc1=O	1772633455	CHUQPDPBGYQCDO-UHFFFAOYSA-N	427.460	4.462	30	1	IIEF	
Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC2=C/C(=N/O)c3ccccc3C2=O)c1	1857558408	YLUOSLKBVKYEBD-DJZNWEJSSA-N	425.488	4.093	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(=S)Nc1ccc(C)cc1)=CCC[C@@]1(C)O[C@@H]21	1911570627	IMZOOIBLUCCSLH-UCKBDZMLSA-N	425.554	4.023	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C(C)=CC)[C@@H]1[C@@H]2OC(=O)C(C)=CC	2356449638	SRBBDMVRDLLMJD-PXTZZHIUSA-N	430.541	4.298	30	1	IIEF	
C=C(C=CC)[C@H](O)C1=CC(=O)C2=C(O[C@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@H](C)[C@@]4(C)C2)C1=O	2356518234	KCQFTYLKISEUKX-MDYZKBIOSA-N	440.580	4.204	30	1	IIEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)C=C[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC[C@@H](C)O)[C@@H]2C	2356809846	ATQYMCSJOQYZFJ-MYRYGBFASA-N	428.569	4.226	30	1	IIEF	
C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C	3821592	AAPPTEGQHHRRCP-NJNPRVFISA-N	441.572	4.242	30	1	IIEF	
COc1ccc(-c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)cc1CN1CCN(C)CC1	45202414	SPEKELPWIRCKLE-UHFFFAOYSA-N	440.547	4.234	30	1	IIEF	
CCCCCCCCC[C@](O)(C(N)=O)c1cc(C)c(NC(=O)CN(CC)CC)c(C)c1	49771300	VGASXFKDVMQRFL-RUZDIDTESA-N	433.637	4.397	30	1	IIEF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C#N)c1	73199012	KPUDYTREAONEBR-VAFBSOEGSA-N	436.577	4.467	30	1	IIEF	
CC(C)C[C@H](NC(=O)c1nc(-c2ccccc2)c(-c2ccccc2)s1)C(=O)NCC#N	82065410	FTJSMWKUFBDXLV-IBGZPJMESA-N	432.549	4.261	30	1	IIEF	
Cc1cc(C)c(Nc2nc(N)nc(NC3CCN(Cc4ccc(C#N)cc4)CC3)n2)c(C)c1	84711236	QVHRAZSLQZWWFZ-UHFFFAOYSA-N	442.571	4.071	30	1	IIEF	
O=C(C1CCCCC1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@H]21	95877460	YCWOLKZYEKUTGG-DFCKQENNSA-N	432.539	4.482	30	1	IIEF	
CCS(=O)(=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c2c1	587090437	UYYVLWYCODIVDG-UHFFFAOYSA-N	428.276	4.281	30	1	IIEF	
COc1cc(O)c(Br)cc1/C=C/C(=O)c1ccc(OCCCC(=O)O)cc1	71332156	NYITZFZCGMWKIF-RMKNXTFCSA-N	435.270	4.303	30	1	IIEF	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O	100168598	NWGKJDSIEKMTRX-FDXAZTIJSA-N	428.610	4.049	30	1	IIEF	endogenous,in-man
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@@H](OC(=O)/C(C)=C/C)[C@@H]1[C@H]2OC(=O)/C(C)=C/C	100777976	SRBBDMVRDLLMJD-QVAXZPECSA-N	430.541	4.298	30	1	IIEF	endogenous,in-man
C=C(C)[C@@H](O)CC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3cc(O)ccc3O)cc(O)c2O1	299831119	XWIVKPPMRDTBDG-CNTOBAFASA-N	438.476	4.287	30	1	IIEF	
CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c1N	587880189	GWBASAOOCJGEAK-UHFFFAOYSA-N	439.726	4.116	30	1	IIEF	
COc1ccc(-c2csc(N)n2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587897434	CUCMHLYBOUFEKC-UHFFFAOYSA-N	446.359	4.418	30	1	IIEF	
Cc1ccc(C)n1-c1ccsc1[C@]1(CC#N)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963238484	ZGCDGLXXSQMSDX-PXDATVDWSA-N	442.544	4.460	30	1	IIEF	
C/C=C/[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1	3916260	RYPUBAAPYASYPL-DITUQHFESA-N	434.573	4.344	30	1	IIEF	
Cc1cc(C)c(C#N)c(SCc2n[nH]c3c2[C@@H](c2ccc(F)cc2)[C@@H](C#N)C(=N)O3)n1	169691076	OTOHKFFGRXKVFN-AEFFLSMTSA-N	432.484	4.366	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(Cl)nc1N1CCCCC1	587881413	LEYIBHJVYPJPAL-UHFFFAOYSA-N	437.758	4.138	30	1	IIEF	
Cc1[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1CC(=O)O	587886881	TVUAOYWNTCREIA-UHFFFAOYSA-N	429.303	4.121	30	1	IIEF	
O=C(Nc1ccc(F)cc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3CC3)cc1)[C@@H]2CO	95875183	NLUGONYAXCYBDK-ZNZIZOMTSA-N	447.554	4.044	30	1	IIEF	
CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)C(C)=C[C@@H]3C=CC[C@H](C)C1=O	2356629976	WVTWBOYGCFLJLV-WGAWAJMZSA-N	447.575	4.339	30	1	IIEF	
CC(=O)O[C@@H]1C=C(C)[C@H](O)C[C@@H]2O[C@]2(C)C[C@H](OC(=O)C=Cc2ccccc2)[C@@H]1C(C)C	2356754055	APXHKNWHWXSBRB-SIEUIJPMSA-N	442.552	4.074	30	1	IIEF	
Cc1ccc(S(=O)(=O)n2c([C@@]3(O)C=CC(=O)c4ccccc43)cc3ccccc32)cc1	28117743	XZKAXLIEXGDUFD-RUZDIDTESA-N	429.497	4.175	30	1	IIEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)[C@@]2(C)CO2)C[C@@H](O)C[C@@H]1O	43693056	BHERBPSRYGFACH-YFVIFBBESA-N	428.613	4.470	30	1	IIEF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCCc2ccccc2)=CC(=O)C[C@H]1C	45506507	RNHQTYFNOYNEHU-SHACYNPGSA-N	442.895	4.423	30	1	IIEF	
O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95874507	DOLYNPQUDYQKRG-JIMJEQGWSA-N	447.554	4.044	30	1	IIEF	
COc1cc(Cl)c(/C=C2/S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC	100657610	OQLMEWQXUAYOHO-HUEMVUINSA-N	432.885	4.289	30	1	IIEF	
C=C(C)Cn1c(SCC(=O)N2CCCC[C@H]2C)nc2sc3c(c2c1=O)CCCC3	653718499	MHKCORVSBQYQOJ-OAHLLOKOSA-N	431.627	4.406	30	1	IIEF	
COc1ccc(Nc2ncnc3c2[C@H](c2ccc(O)c(OC)c2)C2=C(CCCC2=O)O3)cc1	1772603619	BYNTWHXLRICLPC-OAQYLSRUSA-N	445.475	4.474	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](Sc1nccs1)C1=CCOC1=O	1857649482	LXERLWKCMTVEFV-NBKPTEEFSA-N	449.638	4.219	30	1	IIEF	
CC1(C)O[C@]23[C@H]4C#CCc5cc(O)ccc5C[C@@H]5CCC[C@@H]2[C@H]5CC[C@@H]3C[C@@H]1[C@]4(N)CCO	2356353346	MPGAEWDHGTYKQH-ADTFYEEISA-N	449.635	4.200	30	1	IIEF	
C[C@@H]1[C@]2(CC[C@@H](C)CO2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@]12O	2356535426	YWWQQPDLTAKFSH-HRUUODFYSA-N	444.612	4.008	30	1	IIEF	
C[C@@]12CC(C(F)(F)F)=NN1C(N)=N/C2=N\c1ccc(Br)c(C(F)(F)F)c1	28821114	IYUNEWBEIPQKOL-LBPRGKRZSA-N	442.161	4.209	30	1	IIEF	
CCOc1ccc([C@@]2(C=O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCC	587803779	XYHDDTAKFCKJDO-LRTDBIEQSA-N	436.321	4.362	30	1	IIEF	
CCOC(=O)c1cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[nH]1	587885165	BRXHDXJEPLLSOY-UHFFFAOYSA-N	429.303	4.362	30	1	IIEF	
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)c1O	587892536	KIGJOYXKABGDGW-UHFFFAOYSA-N	430.209	4.241	30	1	IIEF	
C[C@H]1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC(=O)C5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]1[C@H]2C	2356640114	PJNWRUYLFKBOLU-FUPNLKOYSA-N	440.580	4.280	30	1	IIEF	
N#Cc1c(O)nc2ccc(Cl)cc2c1NC1CCN(Cc2ccc3c(c2)OCO3)CC1	36126675	VWGMHCJKUIOSFN-UHFFFAOYSA-N	436.899	4.271	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1N1CCOCC1	587878605	MGAZOJROCHVGGU-UHFFFAOYSA-N	437.754	4.194	30	1	IIEF	
Cc1nc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br	587896583	UTDLLVMLAAHRRN-UHFFFAOYSA-N	430.104	4.309	30	1	IIEF	
CC(C)(C)OC(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)cc1)c1ccccc12	1857770024	FNIIPERYFWUVCR-UHFFFAOYSA-N	437.540	4.095	30	1	IIEF	
C=C1CC[C@@H](C(C)C)[C@H]2[C@@H]1[C@H]1O[C@@H]2[C@@](C)(OC(=O)CCC)CC[C@@H](OC(C)=O)C(=C)[C@H]1O	2356497918	CYUQGWWABWBUCM-MLVCIMQSSA-N	448.600	4.353	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C=C(C)C)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@H]1OC(=O)C(C)=CC	2356765595	CKRLLHSGECDUOT-OEYBVSFNSA-N	430.541	4.401	30	1	IIEF	
C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	15122030	VALTWXVTFHGVHS-XRZLUYHLSA-N	440.492	4.422	30	1	IIEF	in-vitro
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccco3)OC(=O)[C@H]3O[C@]321	29042388	IOKOUNZOTKHZGX-OASIGRBWSA-N	438.520	4.198	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2([C@H](O)C#Cc2ccccc2)[C@]13C(=O)O	100936383	XOWPLIWTGFHDCN-MNOMFXDCSA-N	432.560	4.324	30	1	IIEF	
CCOC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1	143573624	ZBEMOCUXMQAKPF-HSZRJFAPSA-N	446.503	4.180	30	1	IIEF	
O=C1C[C@@H](c2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)CN1Cc1ccc(F)cc1F	587148219	GRQOABMPKQGINL-SNVBAGLBSA-N	446.326	4.406	30	1	IIEF	
Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc(Cl)c1Br	587880996	DQBAORNVARHUML-UHFFFAOYSA-N	447.547	4.097	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(C(F)(F)F)cc1[N+](=O)[O-]	587892078	XQZQOJQSEPUXDE-UHFFFAOYSA-N	432.185	4.026	30	1	IIEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=CC[C@H](C)OC(=O)C(C)=CC)CC[C@@H]2[C@@H](O)[C@H]1O	2356752988	LEVRLHOYJMXLQN-GYFJZTPQSA-N	448.600	4.113	30	1	IIEF	
CC(C)Oc1ccc2c(c1)C(OCCCC#N)=C(C(=O)O)[C@H](c1ccc3c(c1)OCO3)O2	13473447	KDHJCWYJNIOYHM-QFIPXVFZSA-N	437.448	4.452	30	1	IIEF	
CCOCCOC(=O)/C(O)=N/c1nc(-c2cc(-c3c(F)cccc3Cl)no2)cs1	27654836	LRHWBQLTPRQAQW-UHFFFAOYSA-N	439.852	4.425	30	1	IIEF	
CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)NC(=N)N(C)C2=O)ccc1F	64513070	GASOVDDSXLJYME-HSZRJFAPSA-N	429.442	4.127	30	1	IIEF	
O=C1C[C@H](SCCO)/C(=C/C#Cc2ccccc2)[C@@H]1[C@H](SCCO)c1ccccc1	100976158	SWNANCWGLJBPGA-DSTUMAEGSA-N	438.614	4.114	30	1	IIEF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccco3)c(C#N)c2c1	587621089	NHUISGFJZWNIQY-UHFFFAOYSA-N	438.421	4.017	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@H](C=O)c2ncc[nH]2)N1	587794085	STQSLSROOWBAJY-QKAVXHIFSA-N	428.305	4.072	30	1	IIEF	
COC1=C(OC)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2ccccc2C1=O	587813112	TUIIUAJPVZFJDC-FIKIJFGZSA-N	432.289	4.067	30	1	IIEF	
CCCCCCCCCCCC(=O)NC(C)(C)CC(=O)Nc1c[nH]cc(C(=O)O)c1=N	1911581013	ZYRDTVPSXRXICR-UHFFFAOYSA-N	434.581	4.337	30	1	IIEF	
CCCC(=O)Nc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1	26161797	HPVMZSNLVFCKCW-AKJBCIBTSA-N	425.488	4.400	30	1	IIEF	
CC(C)(C)OC(=O)N1CCC(/C(O)=N/S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1	28125805	NRNYPDPMFJKXLF-UHFFFAOYSA-N	437.345	4.286	30	1	IIEF	
C=CCN1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)S/C1=N/c1nccs1	38183400	KDFQGOKQDNDKGE-SQWDPEPJSA-N	447.339	4.018	30	1	IIEF	
CC(C)(C)OC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(C#C[Si](C)(C)C)ccc1-2	211553737	FCBAIIQUIRAZRU-IBGZPJMESA-N	435.600	4.347	30	1	IIEF	
COC(=O)c1oc2ccccc2c1CC#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877105	UKKRJZPGMOLMOG-UHFFFAOYSA-N	430.287	4.431	30	1	IIEF	
COc1cc(/C=C/C(=O)c2ccccc2OC)ccc1Oc1nnnn1-c1ccccc1	1857551876	QRXBOCIUEKRCBK-WYMLVPIESA-N	428.448	4.368	30	1	IIEF	
C=C(C)[C@H](O)Cc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O	1857613205	BRUZWKVDDZCMHK-GOSISDBHSA-N	438.476	4.271	30	1	IIEF	
C[C@H]1[C@]2(CC[C@](C)(O)CO2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O	2356478183	VIICIDHJJSSKLQ-SUXRRBJMSA-N	444.612	4.152	30	1	IIEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	104072885	RVCOTPFPMOKECP-XXBRTLJISA-N	430.457	4.373	30	1	IIEF	
CC(C)OC1=C(OC(C)C)[C@@]2(Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)C1=O	587345884	HJMFGSFBGRSGRD-DVECYGJZSA-N	426.440	4.273	30	1	IIEF	
CCCc1c(O)ccc2c1O[C@@]1(CCN(C(=O)OCc3ccccc3)C[C@H]1C#N)CC2=O	587481924	YBMDGGDSGSCXRG-CJAUYULYSA-N	434.492	4.231	30	1	IIEF	
Cc1ccc([C@]2(C(F)(F)F)N[C@@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)cc1F	962630303	JSNIDUMBLYSLSE-DYVFJYSZSA-N	437.311	4.438	30	1	IIEF	
N#Cc1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N	473198575	PKYIJIHNQVTYCJ-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
CC(=O)C(Cl)=NNc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885773	DILYJECQBNZXLU-UHFFFAOYSA-N	436.726	4.257	30	1	IIEF	
COc1ccc(-c2cc(-c3cc4cccc(OC)c4oc3=O)nc(C#N)c2N)cc1OC	1772611056	XYIQQGKVVQQIGD-UHFFFAOYSA-N	429.432	4.002	30	1	IIEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)/C(=C5\NCCc6nc[nH]c65)C(=O)[C@]4(C)[C@H]3CC[C@@]21C	1772627851	NEGWTHUBGJVJFA-OQKILYSRSA-N	433.596	4.469	30	1	IIEF	
COc1ccc(NC(=O)c2ccc(N=C3C(=O)NC(O)=C3c3ccc(OC)cc3)cc2)cc1	1911580564	QWDHCAMTEINCGI-UHFFFAOYSA-N	443.459	4.085	30	1	IIEF	
O=C1C=CC(=O)c2c1ncn2C[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1	49053317	NASRDRWUOMAFBA-IFIVVKAWSA-N	445.522	4.495	30	1	IIEF	
C=C1[C@H](OC(=O)/C=C(\C)CC)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@@H](C)O)C(=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12	100829603	YTOWGNDHXAGFBR-RENTUPBLSA-N	448.600	4.257	30	1	IIEF	endogenous,in-man
CO/C(O)=C1\C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-]	103994194	OJDMYESQTOLRLL-AZZGVMCLSA-N	430.457	4.229	30	1	IIEF	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@@H](C)Oc3ccc(C#N)cc3)[nH]c2c1	587190203	JPRJTPMTICQWIH-OAHLLOKOSA-N	448.504	4.384	30	1	IIEF	
C[C@H](O)CNC1=C(Cl)C(=O)c2ccccc2[C@]12NCCc1cc(-c3ccccc3)ccc12	962667727	MSTSQTRDPQPLAB-SOKVYYICSA-N	444.962	4.360	30	1	IIEF	
Nc1ccc(S(=O)(=O)c2ccc(N/C=C\C(=O)c3cc4ccccc4oc3=O)cc2)cc1	1772649036	MGNOAWCIUSIFSK-YPKPFQOOSA-N	446.484	4.017	30	1	IIEF	
CC#CC#CC=C1C=C[C@]2(CC[C@H](OC(=O)[C@@](OC)(c3ccccc3)C(F)(F)F)CO2)O1	2356618231	KBYDPKQBDCSBAD-WWNPGLIZSA-N	446.421	4.006	30	1	IIEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)/C(=C/c1ccccc1)c1ccccc1	87723239	PSZLCIZOFNZDLI-KTRDBWQMSA-N	449.554	4.469	30	1	IIEF	
C=C(C)[C@@H]1CC[C@](C)(C=Cc2ccc3c(c2O)[C@](O)(c2ccccc2)[C@@H](OC)C(=O)N3)O1	2356441293	MXZQODLZZPOLIG-IDCRYQTOSA-N	435.520	4.122	30	1	IIEF	
CC(=O)OC=C(CCOC(C)=O)[C@@H]1C[C@@H]2O[C@@]2(CCC=C(C)CCC=C(C)C)C(=O)O1	2356535404	YEENEYCFDXJHTE-WPFOTENUSA-N	434.529	4.313	30	1	IIEF	
CC(=O)OC=C(CCOC(C)=O)[C@@H]1C[C@H]2O[C@]2(CCC=C(C)CCC=C(C)C)C(=O)O1	2356535405	YEENEYCFDXJHTE-ZDXQCDESSA-N	434.529	4.313	30	1	IIEF	
C[C@@H]1CN[C@@H]2[C@H](C1)O[C@]1(CCC3=C(C(=O)[C@@H]4[C@@H]3CC=C3C[C@H](O)CC[C@]34C)[C@@H]1C)[C@H]2C	2356687466	QRXOCOSLDOPPKH-ZTBNSVTRSA-N	425.613	4.181	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c1OCC(=O)O	587880458	MRMDJZOELHVAKG-UHFFFAOYSA-N	440.710	4.129	30	1	IIEF	
N#CC[C@]1(c2ccc(F)c(F)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963201391	YVTDGXCTCLANKW-SJLPKXTDSA-N	430.760	4.393	30	1	IIEF	
CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](OC(=O)CCC(=O)O)C[C@]12C	2356731327	JBBNFGYRYNBDIH-BVFVKOLWSA-N	430.541	4.110	30	1	IIEF	
N#CCCNC(=O)[C@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4207551	SHYDVMIIXGZVGZ-FUHWJXTLSA-N	433.251	4.023	30	1	IIEF	
O=C(NO)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1	40899703	CJXZQDNBKDLDLD-UHFFFAOYSA-N	431.477	4.320	30	1	IIEF	
CSc1ccc(N2C(=O)C(O)=C(C(=O)C(C)C)[C@H]2c2ccccc2OCCCO)cc1	96176827	CBRHMKLKLBZHSN-OAQYLSRUSA-N	441.549	4.295	30	1	IIEF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccccc3)c(C#N)c2c1	587621290	RXZPYOMDGQPKGU-UHFFFAOYSA-N	448.460	4.424	30	1	IIEF	
Nc1nc(-c2ccc(F)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)cs1	587894230	DVUWLAKNEHPIBD-UHFFFAOYSA-N	434.323	4.549	30	1	IIEF	
Cc1cc(SCC(=O)O)c(C)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587897322	XIXJVOWMRRMRNF-UHFFFAOYSA-N	436.360	4.497	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](Sc1ccccn1)C1=CCOC1=O	1857770773	YVZJTVASBQOEMX-TVKFVVNRSA-N	443.609	4.158	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)CC(C)C)CC[C@H]1C)[C@@H]2OC(=O)C(C)=CC	2356524880	FEOSJJVOVOZLPO-SDNIXVBJSA-N	432.557	4.378	30	1	IIEF	
C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CC(=O)C5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]23C)O[C@@]12CC[C@@H](C)CO2	2356640117	PJNWRUYLFKBOLU-QBWMXAGFSA-N	440.580	4.280	30	1	IIEF	
CCCCNC1CCN(C(=O)CC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC1	28462692	APLVXLXWHODIFB-RUZDIDTESA-N	429.605	4.282	30	1	IIEF	
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(CN)cc2)cc1	73239955	WHSLYGCYTWRIIJ-DEOSSOPVSA-N	442.515	4.499	30	1	IIEF	
CC[N@+]1(C)CC[C@](O)(/C=C/c2ccc(OC)cc2)[C@@H](C(=O)/C=C/c2ccc(OC)cc2)C1	254156474	PVVGJOSRTAWRER-ZBCIBIBXSA-N	436.572	4.217	30	1	IIEF	
CC(C)(C)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)c([N+](=O)[O-])c1	587877244	ACNHBNGYOQEXCQ-UHFFFAOYSA-N	434.323	4.492	30	1	IIEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCN3CCCCCC3)cc2)nc1C	1857551974	GGEHBTDKCJOWKR-OVVQPSECSA-N	442.633	4.361	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@]2(O)CC[C@]3(C)C(=CC[C@@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	2356323263	ALCLUXFHTOCAMM-OZKZYUDJSA-N	433.548	4.082	30	1	IIEF	
C=CCCCCCCCCCC[C@@]1(O)C=C[C@H]2N(CCCCCNC(=N)N)CCCN21	2356844324	NTMHUADNBGQPCJ-UKILVPOCSA-N	433.685	4.319	30	1	IIEF	
N#Cc1ccc(COc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)N=C(N)N)cc2)cc1	29040215	ADLPXDDRQKBSPD-UHFFFAOYSA-N	449.514	4.073	30	1	IIEF	
Cc1cc2[nH]c(-c3ccc(F)cc3)c(CCC/C(O)=N/S(=O)(=O)N(C)C)c2cc1C#N	29041484	IVGVAVOXKWZRTA-UHFFFAOYSA-N	442.516	4.240	30	1	IIEF	
O=[N+]([O-])c1cccc(-c2ccc(/C=N\Nc3cc(N4CCCC4)nc(N4CCCC4)n3)o2)c1	33921992	LPSQFJNDFCBWBO-JLPGSUDCSA-N	447.499	4.291	30	1	IIEF	
C=C1CNCCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21	169345220	GCVRKWYNRILXKN-UHFFFAOYSA-N	434.931	4.136	30	1	IIEF	
C=C(C)CN1CC[C@@]23[C@H]4C5=C(OC)C=C[C@@H]4C[C@@H]1[C@]2(O)Cc1c(oc2ccccc12)[C@@H]3O5	169358800	RCYICKIQQUNNKK-UACVOFCJSA-N	431.532	4.492	30	1	IIEF	
COc1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1	169708747	SKNSXIIPICYXKY-FNEQHPHYSA-N	428.536	4.350	30	1	IIEF	
O=C[C@]1(Cc2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587538208	DIKABCWOTLPLHX-KNQAVFIVSA-N	439.261	4.297	30	1	IIEF	
O=C[C@@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587543071	HHCQMHMTINJEIT-RXVVDRJESA-N	425.234	4.211	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@]2(C1)c1ccccc1C[C@H]1CN(c3ccccc3)CCN12	962648413	XTFUPYORTYFUAU-JEYPMZLKSA-N	444.579	4.019	30	1	IIEF	
C=CCCCCCCCCCCC[C@@]1(O)C=C[C@H]2N(CCCCNC(=N)N)CCCN21	2356870992	XVZIEKSLUZFIFJ-UKILVPOCSA-N	433.685	4.319	30	1	IIEF	
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N=C(N)N)n3)c2)c1	82061644	JHAHOPPNEZARGZ-FQEVSTJZSA-N	446.580	4.151	30	1	IIEF	
CNc1nc2cnc(Nc3ccc(C#N)cc3)cc2n1-c1cc(OC)c(OC)c(OC)c1	82083226	BATKOEJHDWIWEK-UHFFFAOYSA-N	430.468	4.103	30	1	IIEF	
C=CCC1=C[C@]23C[C@H](C(C)(C)Oc4cc5c(cc4CC=C)OCO5)O[C@@]2(CC1=O)OCO3	198351446	TWWXVDZUBFQVPN-PZUNEJSGSA-N	440.492	4.005	30	1	IIEF	
C/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C(C)(C)[C@H]1OC(=O)[C@]1(C)O[C@@H]1C	238781230	PTGSNHXWKCTCMM-NXGIBGIJSA-N	430.541	4.091	30	1	IIEF	
Cc1ccccc1C=NN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2)C1=O	2356503570	MIAOTEVQQSLKQC-SHQCIBLASA-N	448.526	4.195	30	1	IIEF	
C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@@]2(C)C[C@H]1OC(=O)C(C)=CC	2356589785	RYCPLJPOJZTHII-YYVLRBBKSA-N	432.557	4.434	30	1	IIEF	
N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCN2C(=O)c1cc[nH]n1	28821926	OHRSFHHDQNOOGV-UHFFFAOYSA-N	427.489	4.341	30	1	IIEF	
C[C@@H](C(=O)N(C)Cc1ccccc1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCCCC#N)nn2)O1	40864211	MHHUSKMECGVSMI-KZKYLIHBSA-N	447.583	4.117	30	1	IIEF	
COc1ccc(-c2nnc(N/N=C/c3cccc(O)c3O)nc2-c2ccc(OC)cc2)cc1	96935213	OWDQUHMHKLLNFL-AFUMVMLFSA-N	443.463	4.080	30	1	IIEF	
CC1(C)CC2=C(Sc3ccccc3N2)C(=O)[C@H]1C(=O)C(=O)Nc1cccc([N+](=O)[O-])c1	102953469	UAYKZFUJHZESKQ-KRWDZBQOSA-N	437.477	4.147	30	1	IIEF	
N#Cc1ccc([C@H]2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(N)=O)cc1	224601180	AXWHITXJJSTWBT-IBGZPJMESA-N	440.381	4.256	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332184	CLJZRRHZNRAMCY-VAXXYWNWSA-N	425.456	4.378	30	1	IIEF	
CCOC(=O)/C=C\c1ccc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893995	NULNOMIHQWECRT-YFHOEESVSA-N	434.294	4.419	30	1	IIEF	
CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3	29041273	IIHSBRSDVGUWER-IPPBACCNSA-N	441.535	4.488	30	1	IIEF	
CCn1cc([C@]2(c3cccc(C#CC4CC4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O	95579272	MTNHQSSEAULFMW-MHZLTWQESA-N	425.507	4.088	30	1	IIEF	
OC[C@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN21	95876950	CHIYZMKJZBAWLO-TZRRMPRUSA-N	434.546	4.405	30	1	IIEF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC[S@](C)=O)C1=O	101671427	GPJGNNXTWYGEKW-UEYWXZRXSA-N	447.641	4.381	30	1	IIEF	
CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C#N)cc2)c1	169311653	DBRNUXKHLDJKNE-UHFFFAOYSA-N	425.897	4.289	30	1	IIEF	
N#Cc1cc(F)cc(S(=O)(=O)c2sc3ncc(N)cc3c2-c2ccncc2Cl)c1	299863856	LRUMDFCFGWCOML-UHFFFAOYSA-N	444.900	4.437	30	1	IIEF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(Cl)nc(C#N)c3[nH]2)c1	587048601	KGHGKJVZPUFHKD-UHFFFAOYSA-N	445.310	4.446	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@H]2C#N)N1	587761976	RPTGFXSYTPETBX-ZGLRSVDFSA-N	438.341	4.098	30	1	IIEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cnc(Cl)nc12	587886085	AZEIZHZAOAVSRM-UHFFFAOYSA-N	434.710	4.309	30	1	IIEF	
CCCc1nnc(-c2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)o1	587887964	DLBSZAZUXGOQQY-UHFFFAOYSA-N	429.307	4.101	30	1	IIEF	
C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(Oc4ccc(F)cc4)cc3)c3c(N)ncnc32)C1=C	1857643714	BRTQQSUAGYMUID-LJQANCHMSA-N	441.466	4.310	30	1	IIEF	
Cc1ccc(-n2ncc(C#N)c2NC(=O)c2cc3cc(Br)ccc3oc2=O)cc1	1857652544	LPTIGVFAXNXRRF-UHFFFAOYSA-N	449.264	4.174	30	1	IIEF	
CC=C(C)C(=O)OCC(C)=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@@]2(C)[C@@H]1C	2356618281	LWOXPQKGXBGCAZ-FFJQWNKYSA-N	432.557	4.076	30	1	IIEF	
CC(=O)O/N=C1\c2ccccc2-c2c1c(-n1ccnc1)nc1ccc(Br)cc21	72109164	CPKLNZSPJLWWSQ-LKUDQCMESA-N	433.265	4.479	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(OC)cc1	82231025	MUYITSNEJWTENS-CVCGSLCWSA-N	427.497	4.100	30	1	IIEF	
COc1ccc(-c2nn(-c3ccc([N+](=O)[O-])cc3)c(O)c2/C=N/Cc2ccncc2)cc1	101705188	JZOXHBXPTLCLOK-MFKUBSTISA-N	429.436	4.176	30	1	IIEF	
O=C1C[C@@H](SCCO)/C(=C\C#Cc2ccccc2)[C@H]1[C@@H](SCCO)c1ccccc1	169339218	SWNANCWGLJBPGA-UPHQCHRPSA-N	438.614	4.114	30	1	IIEF	
CCCc1c(O)ccc2c1O[C@]1(CCN(C(=O)OCc3ccccc3)C[C@@H]1C#N)CC2=O	587481904	YBMDGGDSGSCXRG-AVRWGWEMSA-N	434.492	4.231	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccc(C)cc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587729962	DHMOLJDJECRWPS-JKXTWKSPSA-N	445.332	4.377	30	1	IIEF	
CN(C)Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)c1O	587880567	RKUVFTPATUYOBQ-UHFFFAOYSA-N	425.743	4.124	30	1	IIEF	
COc1ccc(-n2nc(C#C[C@H](C)N(O)C(=O)C(F)(F)F)cc2-c2ccc(C)cc2)cc1	28108308	VYNUFKNGNAKQTM-INIZCTEOSA-N	443.425	4.376	30	1	IIEF	
COc1cc([C@@H]2Oc3c(c(OC)cc(O)c3C(=O)/C=C/c3ccccc3)C[C@@H]2O)ccc1O	43063404	DOVZXLLTBZQJDB-ALFJMTECSA-N	448.471	4.048	30	1	IIEF	
C=CCOC(=O)[C@H](Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(Cl)cc1	95591609	XSIDBQHIRGJAMV-HSRJRILOSA-N	430.884	4.254	30	1	IIEF	
O=C(Nc1cccc(F)c1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@H]2C1	95874508	DOLYNPQUDYQKRG-CYXNTTPDSA-N	447.554	4.044	30	1	IIEF	
CC1(C)C[N+](C)([C@H]2CC[C@H](n3cc(C(N)=O)c(Nc4ccc(Cl)cc4)n3)[C@@H](C#N)C2)C1	221864397	GFAWYAAAFLWBLO-BPAFIMBUSA-O	441.987	4.099	30	1	IIEF	
CC[C@@H](C)C(=O)O[C@H](C[C@@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@@]1(C)C(=O)CC[C@H]2O[C@]21C	238780625	BVRLIAHAPALMLE-VQKFQMBVSA-N	446.540	4.395	30	1	IIEF	
C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3ccc(C#N)cc3[nH]2)C[C@@H](C)O1	586969014	RWSDXXNLIPQBKI-HUUCEWRRSA-N	430.537	4.284	30	1	IIEF	
CCCCCCCC(=O)NCCCc1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1	587227852	APZOKMUVQNDJLH-UHFFFAOYSA-N	436.622	4.003	30	1	IIEF	
C[C@@](O)(c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(F)(F)F	587892678	KTAXYRWLNAARHY-LJQANCHMSA-N	430.253	4.474	30	1	IIEF	
COc1ccc(-c2ccc3[nH]cc(C(N)=O)c(=Nc4ccc(C(C)(C)C#N)cc4)c3c2)cn1	653755607	GWPOZQLIMXIBJQ-UHFFFAOYSA-N	437.503	4.371	30	1	IIEF	
COC(C)(C)C=CC[C@]1(C)CC=C(CO)C(=O)[C@H](CC(C)=O)[C@@H]1C=COC(=O)C=C(C)C	2356704275	NRPDVSQCYBOWBQ-TVZXLZGTSA-N	446.584	4.490	30	1	IIEF	
CCCCCCCCCCCCCCCCCCN[C@H]1C=C(CO)[C@H](O)[C@@H](O)[C@@H]1O	169366528	MAYZCMPFYBSQGF-CXSMSNRLSA-N	427.670	4.221	30	1	IIEF	
CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccn3)cc2C1=[N+](C)[O-]	169720140	ZLSVJOBNLADCBL-UHFFFAOYSA-N	428.488	4.011	30	1	IIEF	
CCOC(=O)[C@H]([C@@H]1CCCc2nc3c(C)ccc4c3c(c21)-c1ccccc1C4=O)[N+](=O)[O-]	587097016	GNRGQTQRKRGXQX-MWTRTKDXSA-N	430.460	4.383	30	1	IIEF	
C/C(=N\C(C)C)C1=C(O)C=C2Oc3c(/C(C)=N/C(C)C)c(O)c(C)c(O)c3[C@]2(C)C1=O	82052971	RPYLKPHQNFLXOK-FOSVCLBVSA-N	426.513	4.422	30	1	IIEF	
Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cn3)CC2)cc1NC(=O)NC1CCCC1	98186008	QQPDZTIRXOQXSV-UHFFFAOYSA-N	431.540	4.346	30	1	IIEF	
C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)[C@]2(C)O[C@@H]2C)C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C1(C)C	238778793	SBTXOKNDHYECQS-NXGIBGIJSA-N	430.541	4.091	30	1	IIEF	
CC1(C)OC(=O)N([C@H]2CC[C@H](n3c(=O)[nH]c4cc(C#N)cnc43)CC2)[C@H]1c1ccccc1	299849156	ZKUPHCJCVQFXDM-BJLQDIEVSA-N	431.496	4.052	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587344864	NZAICBDIJFGDRX-IJHUGTEESA-N	438.455	4.019	30	1	IIEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=CC[C@H](C)OC(=O)C(C)=CC)CC[C@H]2[C@H](O)C1=O	2356523320	NBNCHLXKJUATKJ-DRULITIDSA-N	446.584	4.321	30	1	IIEF	
N#CCCNC(=O)[C@@H]1C(c2cccc(Cl)c2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4207549	SHYDVMIIXGZVGZ-SJLPKXTDSA-N	433.251	4.023	30	1	IIEF	
COc1ccc2c(c1)c(C(=O)C1=C(O)C(=O)OC1)cn2Cc1ccc(C(F)(F)F)cc1	169312680	XGFRXCCMEYRMKV-UHFFFAOYSA-N	431.366	4.269	30	1	IIEF	
CC(C)C(=O)O[C@H]1C[C@@H](C)[C@@H]2C[C@H](c3ccoc3)OC(=O)[C@]23O[C@@H]3CCC(C)(C)C1=O	238731397	DKDZAXYDXAEVQH-RKKXOHMHSA-N	432.513	4.005	30	1	IIEF	
N#Cc1cc2nc(-c3ccccc3NS(=O)(=O)c3cc(F)ccc3F)[nH]c2cc1C#N	587140520	MCXATNRLHCTGIS-UHFFFAOYSA-N	435.415	4.052	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@@]1(c2ccc(C)cc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587730006	FBJMKTWJQOJSGY-SDYXESRWSA-N	445.332	4.377	30	1	IIEF	
COc1cc(C=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OC(C)C	587877358	GTCGQVPHOPOKEK-UHFFFAOYSA-N	434.319	4.312	30	1	IIEF	
N#Cc1cccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)c1	1857563980	RXTWOOXDMMFPEM-YIXHJXPBSA-N	433.445	4.163	30	1	IIEF	
CC(C)[C@H](NC(=O)c1nc(-c2nccs2)sc1C1CC1)c1ccc(C(=O)NO)cc1	1857590906	DLXQOPMDDGRKNQ-HNNXBMFYSA-N	442.566	4.390	30	1	IIEF	
C[C@@H]1[C@@H](NC(=O)c2cnc(N3CCCC3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@@H]1C2(C)C	82159550	BXJMYJVEUNSSQN-NHRGSCSFSA-N	429.568	4.416	30	1	IIEF	
O=C(Nc1cccc(F)c1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95874512	DOLYNPQUDYQKRG-GSDHBNRESA-N	447.554	4.044	30	1	IIEF	
COc1ccc(/C=C/C(O)=C/C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1OC	101049033	LUYVIXLAIXFUCF-WYZOXMNCSA-N	426.465	4.467	30	1	IIEF	
Cc1nc2ncccn2c1C(=O)N[C@H]1C(C)(C)[C@H](Oc2ccc(C#N)cc2Cl)C1(C)C	102966632	NDTWNIGWSIKSAP-BGYRXZFFSA-N	437.931	4.175	30	1	IIEF	
N#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587533065	UBLUBSZESRBHCZ-AREMUKBSSA-N	441.508	4.492	30	1	IIEF	
COc1ccc([C@@]2(CS(C)(=O)=O)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1	963191112	GOZVFJHSDJAYKG-FTJBHMTQSA-N	446.572	4.106	30	1	IIEF	
COC(=O)[C@]12C(=O)C(C)=C(O)[C@]1(C)C(C)=C[C@@H]1[C@@]34CC[C@@H](OC3=O)C(C)(C)[C@@H]4CC[C@]12C	2356343072	LGIBRQVYYFOBSF-MJBFQAOZSA-N	442.552	4.291	30	1	IIEF	
CC[C@@H](C)C=C[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21CO	2356689118	YFSKPUQNMUOHQF-JSUBEKTBSA-N	430.629	4.431	30	1	IIEF	
C=C(CCCc1ccccc1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](O)(CCNC(=N)NC)[C@@H]2C1	2356775636	OYAMKNVRTYIEMY-CJALMXGHSA-N	427.633	4.008	30	1	IIEF	
C=C1CCN([C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)S(=O)(=O)c2ccccc21	13660005	ILUQJOGSKGSUSY-NRFANRHFSA-N	432.973	4.089	30	3	IIEF	
CCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)[C@@H]2c2ccncc2)cc1C	104036054	ZKTQTZKSPOIILN-RKKARLDVSA-N	438.524	4.027	30	3	IIEF	
C=CCN1C(=O)[C@@H](CC(=O)NCc2cccc3ccccc23)[C@]2(C(=O)OC)CCCCC=C12	203469243	YVKMONGBWCQYJA-AJTFRIOCSA-N	446.547	4.108	30	3	IIEF	
C=C[C@]1(C)CC[C@H]([C@H](C)C(=O)[C@@H](C=C(C)C)OC(C)=O)[C@@]12C(=O)Oc1ccccc1C2=O	5846912	VLAIOKFPOXWDDO-OAKNYHCFSA-N	438.520	4.480	30	1	IIEF	
COC1=CC(=O)c2c(c(COC(=O)Cc3ccc(-c4ccccc4)cc3)c(C)n2C)C1=O	26656345	YMODUSVJCJOSEK-UHFFFAOYSA-N	429.472	4.196	30	1	IIEF	
CCC[C@]1(CC(=O)O)OCCc2c1[nH]c1c(C)c(C(=O)NCc3ccccc3)cc(C#N)c21	71331897	VIVCDGMTWWTKNL-AREMUKBSSA-N	445.519	4.321	30	1	IIEF	
CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccoc3)cc2)[C@H]1c1ccccc1OCCO	96176547	UDSRUOBSKWCSHP-QHCPKHFHSA-N	447.487	4.443	30	1	IIEF	
CCCCCCC[C@]1(CC(=O)N[C@H]2CCOC2=O)CC(=O)c2ccc3c(c2O1)CCCC3	587511632	MMJBERDNJJLJMU-HFZDXXHNSA-N	441.568	4.452	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)cc1C(=O)O	587877851	JRBFNWBSCJTPDI-UHFFFAOYSA-N	441.108	4.165	30	1	IIEF	
O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCC[C@@H](F)CF)cc1)NO	1857582939	WFGVHHCYACLOTG-GOSISDBHSA-N	442.503	4.035	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@H]1OC(=O)C=C(C)C	2356694702	CRCKCKAHSQHPGB-OEYBVSFNSA-N	430.541	4.401	30	1	IIEF	
C[C@]12C[C@@H](O)[C@H]3[C@@H]([C@H](O)C=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccc1	45316504	ULVFMYWKCHEDAV-UHOYZKJZSA-N	436.592	4.150	30	1	IIEF	
C=C1CCCC(C)(C)[C@@H]1CC[C@@]1(C)c2c(O)cc3c(c2O[C@@H]1CO)C(=O)C=C(OC)C3=O	103240369	FOTKGFOGIIZYTA-KVYOAWSJSA-N	440.536	4.475	30	1	IIEF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2c1ccc2c(O)nc(O)nc2n1	587560135	CEOCIBZVRUHQAZ-KRVMUYNNSA-N	449.551	4.022	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)O)c1Br	587879692	FKGYGICMODTGLL-UHFFFAOYSA-N	441.108	4.165	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)nc(Cl)c1O	587889872	CZTRHIZMJCDYFS-UHFFFAOYSA-N	448.531	4.220	30	1	IIEF	
C=C1[C@H](O)CC[C@]2(C)C[C@H](OCC)C3=C(C)C[C@H](OC(C)=O)[C@@H]([C@H](OC(C)=O)[C@@H]12)C3(C)C	2356306075	CCONFRZGBLSCIG-DZJKUFTRSA-N	448.600	4.355	30	1	IIEF	
C[C@H](NC(=O)OC(C)(C)C)[C@]1(CCC=O)N[C@H](C)Cc2cc(Br)c(F)cc21	587750246	SBFVHPSVPTXHKP-UVARLRKDSA-N	443.357	4.210	30	1	IIEF	
Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(F)cc1)CCN(Cc1ccccc1)C3	653767914	ORDKOGOWKPZNRE-LGJNPRDNSA-N	432.524	4.346	30	1	IIEF	
C=C(C)[C@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	2356582046	VALTWXVTFHGVHS-VGSWGCGISA-N	440.492	4.422	30	1	IIEF	
CC=C(C)C(=O)OCC(C)=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C	2356618283	LWOXPQKGXBGCAZ-MBMZIVIVSA-N	432.557	4.076	30	1	IIEF	
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc5cc(C(N)=O)oc45)CC3)c2c1	12356448	UHUMNQDHQUUJKC-UHFFFAOYSA-N	441.535	4.030	30	1	IIEF	
CC(C)(C)N/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl	28710472	RACMNPDRNUNRGY-UHFFFAOYSA-N	427.866	4.031	30	1	IIEF	
COC(=O)[C@@H](CC[C@H]1C[C@@H](OC)N(C(=O)OCc2ccccc2)C1)/N=C/c1ccccc1	31905806	GBRRITNADBFKAB-HWOTVRKISA-N	438.524	4.059	30	1	IIEF	
CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	95486062	HUKMOJLAHVSCJE-NAZIUYNRSA-N	440.536	4.422	30	1	IIEF	biogenic,in-vitro
CCCC(=O)C1=C(O)C(C)(C)C(O)=C(Cc2c(O)cc(OC)c(C(=O)CCC)c2O)C1=O	155099945	QKAFUDFOKFLIEN-UHFFFAOYSA-N	446.496	4.234	30	1	IIEF	
Cc1cc(C)cc(NC2=C(NS(=O)(=O)Cc3ccccc3)C(=O)c3ccccc3C2=O)c1	169334559	HVTNVYWZULMFDD-UHFFFAOYSA-N	446.528	4.126	30	1	IIEF	
CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCOc2ccccc2C1	169700367	NNHCQEPHZJRECK-KAYWLYCHSA-N	436.515	4.137	30	1	IIEF	
C#Cc1cccc(Nc2ncnc3cc(NC(=O)CCCCCCC(=O)NO)sc23)c1	1772573605	YQRXPWCMASXVHY-UHFFFAOYSA-N	437.525	4.201	30	1	IIEF	
N=C(N)N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccccc3Br)cc2)cc1	1772634852	ADRJQHQVMKDENI-BKHCZYBLSA-N	435.329	4.379	30	1	IIEF	
CN(C)c1ccc([C@@H]2C/C(=C3/C(=O)Oc4ccccc4C3=O)NN2c2ccccc2)cc1	103915851	KBTASRDGFVTVET-JDSGXEOOSA-N	425.488	4.265	30	3	IIEF	
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)cc2)cc1	73129833	DQTYINWWUYSCPW-QHCPKHFHSA-N	429.472	4.222	30	1	IIEF	
CC(C)=CCC1=C(OC(=O)C(C)C)C(=O)C2=C(C1=O)[C@H]1C[C@](C)(CC[C@H]1C(C)(C)O)O2	85725301	JTTNQUCEWDQPMF-QLODZENZSA-N	430.541	4.178	30	1	IIEF	
COC(=O)[C@H]1[C@H]2C=C[C@@H](CC2)[C@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	100057074	RJLHDHQCZVMFRU-RLBLXZPPSA-N	444.535	4.323	30	1	IIEF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccc(C#N)cc23)C(F)(F)F)c(C)c1	103253872	JKBQDIAWGDKQHW-IBGZPJMESA-N	435.471	4.417	30	1	IIEF	
N#CCN1CCC[C@H](n2c(=O)cnc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)C1	1772575141	NMRGJHAFEIMQCW-NRFANRHFSA-N	446.514	4.320	30	1	IIEF	
C[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(Cl)cc(Cl)c3)ccc2S1	1772583728	GJTGLTLYZVNCQU-LLVKDONJSA-N	428.341	4.201	30	1	IIEF	
CC1(C)O[C@@]23[C@@H]4CC[C@H]5[C@@H](CCC[C@H]52)Cc2ccc(O)cc2CC#C[C@@H]3[C@](N)(CCO)[C@H]1C4	2356353348	MPGAEWDHGTYKQH-VXDAUGBFSA-N	449.635	4.200	30	1	IIEF	
CC(=O)CCC(=O)OCC[C@@]12C[C@@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@@]32C(=O)O	169329967	SCBRQYALIKAGRM-PFDIEXOJSA-N	444.568	4.214	30	1	IIEF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cccc(C#N)c3[nH]2)c1	586930543	LFNNWIBUQNTRTI-UHFFFAOYSA-N	437.569	4.122	30	1	IIEF	
CCOc1ccc([C@]2(C=O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCC	587803778	XYHDDTAKFCKJDO-ASSNKEHSSA-N	436.321	4.362	30	1	IIEF	
COc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br	587880147	RXRFGBHFYWXIJX-UHFFFAOYSA-N	427.125	4.475	30	1	IIEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](OC(=O)/C=C/c4ccccc4)C[C@@H]3[C@](C)(OC(C)=O)CC[C@@H]12	1772630137	GEWNKOJBAOWRAB-SLSNAUESSA-N	436.504	4.161	30	1	IIEF	
N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)NC3CC3)c2)cc1	1857562366	JAZJKNVVCKGXCU-NTCAYCPXSA-N	432.483	4.320	30	1	IIEF	
CCN1CCC[C@H]1CNc1ccc(C#N)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1	1911582453	MMCRVUKKBACLDU-VWLOTQADSA-N	438.019	4.430	30	1	IIEF	
CC(C)=CC(=O)c1cccc2c3c([nH]c12)C(C)(C)[C@H]1C[C@@]24C[C@@H](C)CN2C[C@@]1(C3)NC4=O	2356353892	UEDWZMYNGYEVPL-DECBGRCPSA-N	431.580	4.120	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)C(C)=CC)CC[C@H]1C)[C@@H]2OC(=O)C(C)=CC	2356449640	SRBBDMVRDLLMJD-YYSREJJHSA-N	430.541	4.298	30	1	IIEF	
C=C1CCN([C@@H](CC(C)C)C(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc21	12478916	LCEZFLVYZRWFJK-QHCPKHFHSA-N	440.609	4.258	30	3	IIEF	
CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2nc(C)c(C)s2)c(Cl)c1	66099954	BWQSHCDPSQDWGQ-HCGXMYGOSA-N	447.908	4.202	30	1	IIEF	
C[C@@H](C[C@H](NC(=O)c1ccc(-c2ccccc2Cl)nc1)C(=O)NCC#N)c1ccccc1	82065606	BQFQXOOKOGFNJP-SBUREZEXSA-N	446.938	4.334	30	1	IIEF	
O=[N+]([O-])c1ccc(-c2csc(N/N=C(/Cn3cncn3)c3ccc(Cl)cc3)n2)cc1	84671391	IWLAPVMSZGMMPF-ULJHMMPZSA-N	439.888	4.480	30	1	IIEF	
Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/Nc1nc2ccccc2nc1O	299828121	HGSCZPFYZGNCLI-PCLIKHOPSA-N	427.512	4.266	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(c2ccc(N3CCOCC3)cc2)N1	587776219	VRQOCVKIGYUWAG-QRQCRPRQSA-N	444.348	4.116	30	1	IIEF	
C#CCOc1ccc(Br)cc1[C@H]1c2c(ccc(OC)c2OC)C[C@@H](C)N1C	962634537	WCIHLGKACXRZRV-SZNDQCEHSA-N	430.342	4.444	30	1	IIEF	
Cc1cc([C@@]2(CC#N)c3c(C)cccc3C[C@H](CC(=O)O)N2C(=O)OC(C)(C)C)no1	963853910	JPHKCJVQKGMWEV-HXOBKFHXSA-N	425.485	4.085	30	1	IIEF	
CC(=O)Cc1cc(O)cc(O)c1C[C@H](C)C(=O)[C@H](C)C(=O)/C(C)=C/C(C)=C/[C@@H](C)[C@@H](C)O	1857575751	OKDIRXPPBVQCFV-DICYRCJASA-N	444.568	4.092	30	1	IIEF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@@H](C)C#N)cc21	1857584088	ZVAUZDNOLYJEGD-IBGZPJMESA-N	438.531	4.230	30	1	IIEF	
CC(C)[C@@H](C)C=C[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356678724	QQPQKASSGVHQFP-IFUKACRWSA-N	442.640	4.453	30	1	IIEF	
CCCCCC=CC[C@]1(O)C=C(Cl)C(=O)[C@@H]1[C@H](C=CCCCC(=O)OC)OC(C)=O	2356717237	LAWSLZINBLIPFW-RRPUWOKSSA-N	440.964	4.397	30	1	IIEF	
COc1ccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)c3ccc(C#N)cc3)on2)c(C)c1	61927810	BABNCSITSSBBFQ-JOCHJYFZSA-N	444.491	4.483	30	3	IIEF	
C=CCN(C)CCN1C(=O)[C@@H](O)[C@@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21	40818466	LENOIHWVGXSICW-LEWJYISDSA-N	432.973	4.007	30	1	IIEF	
COc1cc(/C=C2\SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1Br	66076616	QBHKKRFRXYNYNA-PXNMLYILSA-N	431.267	4.446	30	1	IIEF	
CC1=CC(=O)C=C[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2[C@@H](O)C=C(C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2	72937915	JTYNVLZPECDEQA-RLHAFYHFSA-N	436.548	4.375	30	1	IIEF	
C#C[C@H](O)C#CCCCCCCCCCCc1cn(-c2cc3ccc(O)cc3oc2=O)nn1	473115325	RTEBQNARGBQJME-QFIPXVFZSA-N	447.535	4.130	30	1	IIEF	
Oc1nc(NCc2ccccc2)c2nc(CCCCCC#CCO[C@@H]3CCCCO3)nc-2[nH]1	586908378	ACGFNGCKADADTE-NRFANRHFSA-N	449.555	4.272	30	1	IIEF	
COc1ccnc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C#N	587580819	ZLPPAEFZFDMZAY-QPPBQGQZSA-N	439.427	4.161	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(c2ccccc2Br)N1	587680671	UYSSJBRLUFJHLD-QGHHPUGFSA-N	427.111	4.327	30	1	IIEF	
CCOc1cc(C=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OCC	587877472	MDOKSVSKXFIWMJ-UHFFFAOYSA-N	434.319	4.314	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]2C(C)=C[C@]12NCCc1cnc3c(OC)cccc3c12	963058498	PJADOCSHMBZMAS-BPXPESCISA-N	428.532	4.369	30	1	IIEF	
CC(=CCCC1=CC[C@H](C2=CC(=O)O[C@H]2O)O[C@@H]1O)CCC1=C(C)C(=O)CCC1(C)C	2356447881	IDFXBCDFVWCVMH-YFNKSVMNSA-N	430.541	4.034	30	1	IIEF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H](C2=CC(=O)[C@]3(O)C[C@H](O)CC[C@@]3(C)C2=O)[C@]1(C)CCO	2356803458	XCQYIZBLSPJVSA-JJAXUJKKSA-N	448.644	4.224	30	1	IIEF	
CN(C)CCNc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1	26294435	WNIQSRHIPAYLOJ-UHFFFAOYSA-N	442.354	4.358	30	1	IIEF	
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N2CCOCC2)cc1	73294269	FOEGMCMLXFDQTK-UHFFFAOYSA-N	434.927	4.077	30	1	IIEF	
O=C(c1ccccc1)N1CC[C@H]2[C@@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@H]21	95878335	NWUYLRQWYSDAMH-DFCKQENNSA-N	426.491	4.215	30	1	IIEF	
CC(C)=CC[C@@H]1O[C@]1(C)[C@@H]1C[C@@H](OC(=O)C=CC=CC=CC=CC(=O)O)CC[C@]12CO2	2356570123	XEBKKDOGEUUHMT-UFYKXHCUSA-N	428.525	4.291	30	1	IIEF	
CCOC(=O)[C@H](CS)NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	27191281	BXBMVVGCNQTFFL-INIZCTEOSA-N	427.353	4.257	30	1	IIEF	
CS/C(=N\c1cccc([C@H]2CN3CCSC3=N2)c1)Nc1ccc([S@](C)=O)cc1	29546507	SWKPWBLFIBHSQU-KWMCUTETSA-N	430.624	4.346	30	1	IIEF	
CC(C)(C)[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1	95552429	UURLOHJPNABCHM-DRSNIGMVSA-N	438.547	4.053	30	1	IIEF	
N#Cc1cc(F)ccc1N1CCc2ncnc(NCc3ccc(C(F)(F)F)nc3)c2C1	148652552	DUSNKKLMFUTVFU-UHFFFAOYSA-N	428.393	4.076	30	1	IIEF	
CC(C)(C)OC(=O)NCc1nc2ccc(O)c3c2c(c1CCC=O)-c1ccccc1C3=O	586988573	MRAZXNRNZRAJNO-UHFFFAOYSA-N	432.476	4.308	30	1	IIEF	
CC(C)COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1	587882600	HLQDMBLYCGASOW-UHFFFAOYSA-N	434.319	4.437	30	1	IIEF	
CCCCN1C(=O)COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc21	587884991	WRUSYBIBVDTDHV-UHFFFAOYSA-N	445.346	4.229	30	1	IIEF	
CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(OCCOCCOCCF)cc2)cc1	71316909	NCXYKELEVLRHGB-YDWXAUTNSA-N	427.516	4.430	30	1	IIEF	
COc1ccccc1CCNc1ncc(C(=O)N(C)CC(C)C)c(-c2ccc(C#N)cc2)n1	82154631	IZSXMUMMIUMAFE-UHFFFAOYSA-N	443.551	4.406	30	1	IIEF	
O=C(c1ccc(F)cc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21	95878776	UGTAUZFIGPKEPI-LPPUWEFUSA-N	444.481	4.354	30	1	IIEF	
COc1ccc(-c2csc(/N=C3\NC(=O)/C(=C/[C@H]4C(=O)Nc5ccccc54)S3)n2)cc1	103162842	RTTRAZMQFUCYFZ-YQYFLZKSSA-N	448.529	4.289	30	1	IIEF	
O=C(c1ccc(F)cc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21	95877960	AIULCSQGOAEZLU-DNRSQYFGSA-N	444.481	4.354	30	1	IIEF	
C#CCNC(=O)Nc1ccc([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587568702	CTHKOEAVAHGNIJ-SQJMNOBHSA-N	428.444	4.024	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(c2cccc(Br)c2)N1	587678137	JQFHMPNUPHUGEP-BTDLBPIBSA-N	427.111	4.327	30	1	IIEF	
C[C@@H](CC(=O)O)CC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587885052	UVYQLLISXYGZNZ-OAHLLOKOSA-N	446.330	4.387	30	1	IIEF	
COc1ccccc1CC[C@@]1(c2ccccc2C#N)N[C@H](C(=O)O)Cc2cccc(F)c21	962894116	HNZNAISNBNPPPU-NVQXNPDNSA-N	430.479	4.181	30	1	IIEF	
O=C(C#Cc1ccccc1)N/C=C/C[C@H]1C[C@@H](O)CCC=CCc2cc(F)ccc2C(=O)O1	1857627374	OZASYLOYLGWTJL-GHEGUZFHSA-N	447.506	4.066	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(-c3ccc(Cl)cc3)nn1)=CCC[C@@]1(C)O[C@@H]21	1857771909	BTRLTDGZLHFFRU-XHRGMSINSA-N	425.916	4.354	30	1	IIEF	
C=C(C)[C@@H]1Cc2c(O)c(C(=O)[C@@H](C)CC)c(O)c(Cc3c(O)c(C)c(CC)oc3=O)c2O1	2356507854	IWSMQZHOBSLDCV-SGTLLEGYSA-N	442.508	4.327	30	1	IIEF	
COc1ccc2c3ncn(/N=C/c4ccc(OC)c(CN5CCCCC5)c4)c(O)c-3nc2c1	13639076	ZYWJLOCMITZVLU-MZJWZYIUSA-N	445.523	4.127	30	1	IIEF	
CCCCCCCCCCCCCCCCn1cc(COC[C@@H]2OC[C@H](N)[C@@H]2O)nn1	169344613	HIBXIGSPPLTEGC-HJOGWXRNSA-N	438.657	4.363	30	1	IIEF	
CC1=C[C@H]2/C=C/C[C@@H](C)C[C@@](C)(O)/C=C/C(=O)[C@@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@H]1C	238776981	IOBNBRRIMVICEY-NFLABRSPSA-N	433.592	4.405	30	1	IIEF	
Nc1cc(F)c(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893277	PLIHTFOVNRDFRB-UHFFFAOYSA-N	430.104	4.188	30	1	IIEF	
C#CCOc1ccccc1[C@H]1c2cc(OC)c(OC)cc2CCN1C(=O)c1ccccc1N	963162582	XURGYTLTJHDBNN-SANMLTNESA-N	442.515	4.086	30	1	IIEF	
CC(C)(C)OC(=O)N1CC(=O)C[C@@]2(C1)c1ccccc1CCN2[C@@H](C#N)c1ccccc1	963188422	ARFSFQDZWZGVJA-JYFHCDHNSA-N	431.536	4.215	30	1	IIEF	
N#Cc1ncc(F)c(N(CCOc2ccc3ccccc3c2)Cc2ccc3c(c2)OCO3)n1	1772626359	GYOJYEHUZLLOFH-UHFFFAOYSA-N	442.450	4.455	30	1	IIEF	
C=CC(=O)[C@H](CCN(C)C)c1cc2c(Nc3cccc(Br)c3)ncnc2cn1	40835669	CNGROPLMDXUVBB-MRXNPFEDSA-N	440.345	4.321	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)CC(=O)C(F)F)cc1	587892738	YAGBPUSAEWGMGL-UHFFFAOYSA-N	438.257	4.111	30	1	IIEF	
CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(F)c1F	587892917	GHYAXCGMKSORED-UHFFFAOYSA-N	426.246	4.159	30	1	IIEF	
C=CC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccccc3)cc2)[nH]1	95603833	XGMDGLQJBUCLOO-UPVQGACJSA-N	428.536	4.488	30	1	IIEF	
Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)cc12	587038965	VTGOACZPYFVGMZ-VIFPVBQESA-N	432.431	4.201	30	1	IIEF	
Cc1c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cnc2c(C#N)cnn12	587350623	XTOKDJWRPGVXTL-URXFXBBRSA-N	428.423	4.028	30	1	IIEF	
CC(C)(C)OC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1	587889555	NRPJHSSZOVZCOD-UHFFFAOYSA-N	434.323	4.446	30	1	IIEF	
CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(C(=O)O)=C\C1	1772601353	QZNBRGOUJWFAPW-UWLSPBSXSA-N	430.541	4.464	30	1	IIEF	
Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NC2=CC(=O)c3ccccc3C2=O)cc1F	1857593252	PJJVSCGPLPJCPE-HSZRJFAPSA-N	428.463	4.237	30	1	IIEF	
CCCCCCCC(=O)N1CCN(Cn2nc(-c3ccc([N+](=O)[O-])cc3)oc2=S)CC1	1857617725	SWLFUOKRCUZDEL-UHFFFAOYSA-N	447.561	4.243	30	1	IIEF	
COc1cc(/C=N/O)c(O)c(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)c1	1857743926	MPEYMVNTRWZMSE-DKEDDZTCSA-N	448.519	4.374	30	1	IIEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C[C@H](OC(C)(C)C(=C)C)C=C(C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12	2356610549	OWUNUJFLFCRQGY-OOXUTQDSSA-N	432.557	4.049	30	1	IIEF	
CC[C@@H](CO)[C@@H](O)C[C@@H](O)[C@H](C)CC[C@H](C)CCC[C@@]1(C)[C@@H](CC)C(=O)C=C[C@@]1(C)O	86053224	HDAGCVMZABLHLE-MPPNPAEUSA-N	440.665	4.262	30	1	IIEF	in-man
CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3CC(=O)O)[C@]12C	255280580	XJVLUCNCIAUVIT-IXLKXQKHSA-N	442.552	4.132	30	1	IIEF	
CCOC(=O)C(F)(F)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587891001	JDNXGDKIYNUHAQ-UHFFFAOYSA-N	440.273	4.359	30	1	IIEF	
O=C(Cc1ccc(OCc2cccnc2)cc1)N[C@@H](CS)Cc1c[nH]c2ccccc12	27710257	INAOTHCRDDATIZ-OAQYLSRUSA-N	431.561	4.342	30	1	IIEF	
Cc1c(CNCCCNc2cc(=O)c3ccccc3[nH]2)sc(/C=N/O)c1Br	45196294	WGHKMTYVVRUFBQ-FOKLQQMPSA-N	449.374	4.060	30	1	IIEF	
Cc1ccc2sc(S(=O)(=O)/N=C(\O)Nc3ncc(Br)s3)cc2c1	45335429	VUJCDWNPYWBSJU-UHFFFAOYSA-N	432.346	4.144	30	1	IIEF	
COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CCc2cccnc2)N[C@@H]1c1ccccc1	66136253	XZIRWFZTHKZGGW-RUZDIDTESA-N	440.547	4.274	30	1	IIEF	
OCC/N=C(\O)c1cccc(-c2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)c1	82082866	IUUBCVHLNRITDF-UHFFFAOYSA-N	426.398	4.379	30	1	IIEF	
COc1ccc(/C=N/n2cnc3c4ccccc4nc-3c2O)cc1COc1ccccn1	101660579	OHBVGACPRLMABP-UVHMKAGCSA-N	425.448	4.107	30	1	IIEF	
N#C[C@@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1ccc[n+](Cc2ccccc2Cl)c1	169730373	CMHPHYPBBFLEGW-GHTZIAJQSA-N	442.882	4.424	30	1	IIEF	
N#Cc1ccc(Oc2c(F)cc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl	473228931	WMEVCCHYFBIBAC-UHFFFAOYSA-N	446.822	4.350	30	1	IIEF	
Cc1cc2c(cc1O)[C@](CCc1ccc(F)cc1)(c1cccc(C#N)c1)N[C@H](C(=O)O)C2	963529907	ZSFXQPZELYDOTA-OZXSUGGESA-N	430.479	4.187	30	1	IIEF	
O=C(CCCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cn1)NO	1857581983	JDVCERWFXFQHLD-UHFFFAOYSA-N	447.902	4.409	30	1	IIEF	
C=CCc1cc2c(cc1OC(C)(C)[C@@H]1C[C@]34C[C@H](CC=C)C(=O)C[C@@]3(OCO4)O1)OCO2	2356537495	UQRCDWFJPARMMK-GFMFPXRISA-N	442.508	4.085	30	1	IIEF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)CCc2nc3cc(C#N)c(C#N)cc3[nH]2)c1	587050664	ZJOAYYGHDOJHJQ-UHFFFAOYSA-N	434.887	4.270	30	1	IIEF	
CC1(C)C=CC(=O)[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@@H]5O[C@]54[C@]3(C)C(=O)C[C@H]12	102660147	VOKBOMKQXKLQSI-SEYSCUKMSA-N	438.520	4.198	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1c(Cl)cccc1C#N	473194442	GVARYNSJJMDTRA-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2nc(O)n(C3CCCC3)c2c1	587889360	YRFFJDHOVQQYFS-UHFFFAOYSA-N	443.334	4.269	30	1	IIEF	
[N-]=[N+]=NCC(=O)Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894718	XHTXDLASNWWZJE-UHFFFAOYSA-N	434.258	4.092	30	1	IIEF	
CC(=O)c1ccc2c(c1)[C@@]1([C@@H](C#N)CCC1(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962617869	CTQDBJDJUPCKCI-YIGJPRQDSA-N	426.513	4.291	30	1	IIEF	
COc1ccc(F)cc1-c1ccc(C(=O)N2CCCN(c3ccc(C#N)cn3)CC2)cc1	45192848	WDQWEEDODKHMSL-UHFFFAOYSA-N	430.483	4.120	30	1	IIEF	
C/C1=C\[C@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C	72108934	DUFROUYQIBXFJS-VHXUANMBSA-N	438.564	4.338	30	1	IIEF	
OC[C@H]1[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]2CN(CCC(F)(F)F)CCCCN12	95876946	CHIYZMKJZBAWLO-KMDXXIMOSA-N	434.546	4.405	30	1	IIEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)C#Cc2ccccc2)[C@]13C(=O)O	194955509	XOWPLIWTGFHDCN-NNFLPMNCSA-N	432.560	4.324	30	1	IIEF	
CC1=C[C@@H]2/C=C/C[C@H](C)C(=O)/C(C)=C/CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	205778786	WVTWBOYGCFLJLV-JDQBXGEPSA-N	447.575	4.339	30	1	IIEF	in-vitro
O=C(CCCCCCC(=O)Nc1cc2c(Nc3ccc(F)cc3F)ncnc2s1)NO	299827822	PPXTXDUSJLDZRW-UHFFFAOYSA-N	449.483	4.498	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCCC=O)(CNC(=O)OC(C)(C)C)N1	587754863	LJUGAKHXVQUZFG-ZUOKHONESA-N	443.357	4.212	30	1	IIEF	
C[C@H](C=O)CCCCC[C@@H](CCCCC(=CC(=O)O)CNC(=N)N)Cc1ccc(O)cc1	2356366328	FTSGQSBQSSZTGD-PMACEKPBSA-N	445.604	4.391	30	1	IIEF	
CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](COC(C)=O)CC[C@@H]2[C@]1(C)C(O)=C1C(=O)NC(=CC)C1=O	2356723129	ZEVPNJWGCJYOJZ-AVLLIGDDSA-N	427.541	4.155	30	1	IIEF	
N/C(=N\CC(F)(F)F)c1ccc(-c2ccc(C3=CC[C@@](O)(CC(=O)O)CC3)cc2)cc1	13739729	WBDSCQTTXIHAME-QFIPXVFZSA-N	432.442	4.394	30	1	IIEF	
Cc1c(Nc2c(C#N)cncc2-c2ccc(CN3CCN(C)CC3)nc2)ccc2[nH]ccc12	45245385	RCKVYOXLMHAPMO-UHFFFAOYSA-N	437.551	4.296	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnc(C#N)c(NC(=O)C(C)(C)C)c2)N1	587741150	GCAQNLYMQIBUBR-JEOXALJRSA-N	445.336	4.463	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([N+](=O)[O-])cc1Br	587880391	YLCQJOKXLLAVFG-UHFFFAOYSA-N	442.096	4.375	30	1	IIEF	
CCC=CCC=CC[C@]1(O)C=C(Cl)C(=O)[C@H]1[C@@H](C=CCCCC(=O)OC)OC(C)=O	2356391280	NIDLGDABFKVBNX-LSWJPFSZSA-N	438.948	4.173	30	1	IIEF	
CC(C)OC(=O)[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC(C)(C)c2cc(C#N)[nH]c21	45244961	JVNOVPUUVDZWMR-KRWDZBQOSA-N	447.457	4.374	30	1	IIEF	
N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3nc4ccccc4o3)CC1)CC2	473129839	IUQPFKFHVGYGIY-LBZQVFOQSA-N	428.536	4.436	30	1	IIEF	
Cc1c(Br)cnc(F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587895712	JZPIZCAAUDRREK-UHFFFAOYSA-N	430.104	4.309	30	1	IIEF	
C=C(CCCc1ccccc1)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@H]2C1	2356775640	OYAMKNVRTYIEMY-RPWISQQKSA-N	427.633	4.008	30	1	IIEF	
N#Cc1cccc(NC(=O)Nc2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)sc3c2)c1	3938427	QNQOVTZANISRRO-FQEVSTJZSA-N	445.548	4.241	30	1	IIEF	
CCOC(=O)N[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21	169302518	FMUPWBGKPDOEJZ-CKTGMZNUSA-N	429.557	4.319	30	1	IIEF	
CC[C@H](C)[C@@H](S)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	253633021	GCAAQVSJZSXZDY-PWZKMPOXSA-N	429.582	4.098	30	1	IIEF	
COc1ccc(CCN(C)CCC[C@@](C)(C#N)c2ccc(OC)c(OC)c2)cc1OC	299837482	KGLSXEXBOPUSRU-VWLOTQADSA-N	426.557	4.457	30	1	IIEF	
COc1ccc(Cl)cc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N	473194915	WATJISKDZDUYNK-UHFFFAOYSA-N	433.848	4.347	30	1	IIEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc(OCCCC)c(Br)cc3[nH]2)C1=O	587039109	PTXAVKNOAPDHJY-HNNXBMFYSA-N	438.347	4.297	30	1	IIEF	
CCCCn1nnc2cc(C#N)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21	587888071	BZDPYPVCMAWYJR-UHFFFAOYSA-N	440.334	4.120	30	1	IIEF	
COC(=O)c1sc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1N	587898710	LJBRHZBYZXJLFX-UHFFFAOYSA-N	447.343	4.287	30	1	IIEF	
CC1(C)C(=O)C[C@H]2O[C@H]3C[C@H]1[C@@]2(C)[C@@H]1CC[C@]2(C)[C@H](c4ccoc4)OC(=O)[C@@H]4O[C@@]42[C@]31C	2356824692	GXKXFHQJDFIVQC-VNXFUFASSA-N	440.536	4.230	30	1	IIEF	
CS(=O)(=O)c1cccc(-c2ccccc2CC/C(O)=N/S(=O)(=O)c2cccs2)c1	13818279	GSBVMQHIHUNHCO-UHFFFAOYSA-N	449.575	4.097	30	1	IIEF	
C=C1C[C@@H](OC(C)=O)[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	35070519	WONFHYBZDPWLNC-CKCDNNJMSA-N	440.536	4.483	30	1	IIEF	
O=C(Nc1cccc(C(=O)O)c1)Nc1ccc2c(c1)N(O)C(=O)/C2=C(\O)c1ccccc1	101627023	SWFGSHMSTIXXNO-VXPUYCOJSA-N	431.404	4.191	30	1	IIEF	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Cl)nc(Cl)c2[nH]1	587087734	TWXJSVYZQYRBJB-UHFFFAOYSA-N	432.054	4.347	30	1	IIEF	
Cc1nc(SCC(=O)O)ncc1[C@]1(C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963201444	GOFWECHMTBVBCG-RDGATRHJSA-N	444.560	4.348	30	1	IIEF	
COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(c4ccccn4)CC3)cc1)C2	1772651865	QOFPZQJTZFMACG-RCCKNPSSSA-N	441.531	4.248	30	1	IIEF	
Cc1ccc(S(=O)(=O)n2c([C@]3(O)C=CC(=O)c4ccccc43)cc3ccccc32)cc1	28117750	XZKAXLIEXGDUFD-VWLOTQADSA-N	429.497	4.175	30	1	IIEF	
COc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO	45357284	CNAYRPIRUOIQNH-UHFFFAOYSA-N	442.491	4.224	30	1	IIEF	
O=C(c1ccccc1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccccc4F)cc3[C@@H]21	95877469	OHYIHDQBOUYLLW-QGUKFAFCSA-N	426.491	4.215	30	1	IIEF	
C=CCn1c(SC/C(=N/O)c2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1	96924050	MITREJKPQCPWMQ-UQQQWYQISA-N	440.525	4.128	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1	587904177	DRNJHYWDLAMMJS-IBGZPJMESA-N	429.900	4.269	30	1	IIEF	
O=C(CCCCCCC(=O)Nc1ccc(CC(=O)OCCCC[C@H](F)CF)cc1)NO	1857582940	WFGVHHCYACLOTG-SFHVURJKSA-N	442.503	4.035	30	1	IIEF	
N#Cc1ccc([C@@H](O)CCNC2CCN(c3ccc([N+](=O)[O-])cc3C(F)(F)F)CC2)cc1	1857633096	GNVBUDMMEULDCY-NRFANRHFSA-N	448.445	4.167	30	1	IIEF	
CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(N3CCN(CC)CC3)cc2)C[C@@H]1c1ccccc1	1857769180	PTBYPQLHWBWDSC-RSXGOPAZSA-N	447.579	4.060	30	1	IIEF	
CCN1CCC[C@@H]1CNc1ccc(C#N)c(CN2CCN(c3ccc(Cl)cc3)CC2)c1	1911582452	MMCRVUKKBACLDU-RUZDIDTESA-N	438.019	4.430	30	1	IIEF	
CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)C(C)=C[C@H]3C=CC[C@@H](C)C1=O	2356629974	WVTWBOYGCFLJLV-OWHDZOSQSA-N	447.575	4.339	30	1	IIEF	
CC(=O)CCC(=O)OCC[C@@]12C[C@H]3[C@H](C)CC[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]23C(=O)O	100935387	SCBRQYALIKAGRM-ZQHWRWLUSA-N	444.568	4.214	30	1	IIEF	
O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(Cl)c(Cl)cc2c1=O	101669033	OZYHJYRSCKCZKX-WSVATBPTSA-N	436.222	4.205	30	1	IIEF	
C/C(=N\O)c1ccc2nnc(Sc3ccc4ncc(NC5CCOCC5)cc4c3)n2c1	218860720	LJOSGGWJLWLDKS-MZJWZYIUSA-N	434.525	4.218	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@@H](C=O)c2ncc[nH]2)N1	587794078	STQSLSROOWBAJY-GQNMWPQZSA-N	428.305	4.072	30	1	IIEF	
COc1ccc2cc(CN)ccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587888369	LPFFLZBYKJDDQN-UHFFFAOYSA-N	427.331	4.324	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)COc2ccccc2C(=O)O)cc1	587906362	BTWPLFMZHLCCSG-UHFFFAOYSA-N	435.863	4.464	30	1	IIEF	
O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)c(Cl)c2)c2c(Cl)cccc2c1=O	473167971	IVERODHAYRWQDN-IDUWFGFVSA-N	436.222	4.205	30	1	IIEF	
N#Cc1cc(Cl)cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1	473194862	SYRILJQDHREVSF-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(F)c(Br)c1N	587891802	FXAWRUZQCNXBPJ-UHFFFAOYSA-N	444.131	4.496	30	1	IIEF	
CC(=O)Nc1ccc(-c2ccnc(Nc3cccc(OCCCCCC(=O)NO)c3)n2)cc1	1857764671	PFEPTMLZZLNMAC-UHFFFAOYSA-N	449.511	4.290	30	1	IIEF	
COC1=CC(=C(S)N2CCN(C(c3ccccc3)c3ccccc3)CC2)C=C(OC)C1=O	104014015	VFDMARNQQHYISN-UHFFFAOYSA-N	448.588	4.178	30	3	IIEF	
CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@@H](O)c2ccc(C#N)cc2)C2CCC2)cc1	26638597	HTOSRJZRHDTMDA-HSZRJFAPSA-N	448.567	4.341	30	1	IIEF	
CCCCCCCCCCCCCCCCCCO[C@H]1C(=O)O[C@H]([C@@H](O)CO)C1=O	38153751	ZFYFCSHQQNPMLF-MDNUFGMLSA-N	428.610	4.481	30	1	IIEF	
CCOC(=O)/C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)=N\Nc1ccccc1	96929367	XCAUGVJFLLSNLG-HFTWOUSFSA-N	440.455	4.066	30	1	IIEF	
COc1ccc2c(c1OC)[C@H](c1c(CN3CCCC3)c(C#N)c3ccccn13)N(C)[C@H](C)C2	962616987	APSVMYRMHSHEAZ-WXTAPIANSA-N	444.579	4.390	30	1	IIEF	
N#C[C@@H](c1ccc(F)c(Cl)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1	1772615363	TZUGACGKOBAAFX-IBGZPJMESA-N	440.885	4.044	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=CC(=O)[C@]2(C)[C@H](OC(=O)C(C)=CC)C[C@@](O)(C(C)C)[C@@H]12	2356487341	XIVKBVGJMLTCKH-VSSUNKBFSA-N	432.557	4.075	30	1	IIEF	
CCCCCCCCCCc1ccc(NC(=O)[C@H](N)C[C@@H](F)OP(=O)(O)O)cc1	38152243	AOBJVCONKJVQNW-MOPGFXCFSA-N	432.473	4.431	30	1	IIEF	
C/C1=C/[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	169293276	PUMUUUQEIUDTCS-AQLNSSDGSA-N	438.564	4.338	30	1	IIEF	
C=C(C(=O)CCC)c1c2c3c(ccc2c(C)c2[n+]1CCc1cc4c(cc1-2)OCO4)OCO3	205814836	MRXYLBUKZGQQNS-UHFFFAOYSA-N	430.480	4.499	30	1	IIEF	
CCOC(=O)c1c[nH]c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12	587885513	MEOPRQRGQNDHNS-UHFFFAOYSA-N	429.303	4.362	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C[C@@H](NC(=O)OC(C)(C)C)C(=O)O	587901572	JASWOERDUNSXBW-LJQANCHMSA-N	429.900	4.269	30	1	IIEF	
CC(C)=C[C@H](C)C[C@@H](C)C=CC(=O)NC1=C[C@@](O)(CCCCC(=O)O)C=C(Cl)C1=O	2356412561	TXGICURJQBELHX-HKARXFIJSA-N	437.964	4.253	30	1	IIEF	
CCCCCC=CC[C@@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@H](CCC(=O)O)OC(C)=O	2356780963	HFAAZEPLFUTAKQ-HYBUGGRVSA-N	432.513	4.233	30	1	IIEF	
N#Cc1cccc([C@H](C#N)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1	13729164	DYSMKZWCHPKQDB-MHZLTWQESA-N	434.543	4.489	30	1	IIEF	
CC(C)C1=C(O)C[C@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O	101443063	SNHFNRDEZDFFMQ-SFHVURJKSA-N	447.984	4.461	30	1	IIEF	
C=CCN1C[C@@H]2C[C@H](C1)N2[C@@H](c1ccc(C(=O)N(CC)CC)cc1)c1cccc(OC)c1	141407602	FADXIKFNLNFDLC-GSLIJJQTSA-N	433.596	4.211	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(c2ccc(Br)cc2)N1	587685614	XZGXESCWDCSOJC-DYZYQPBXSA-N	427.111	4.327	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2c(Cl)nc(Cl)[nH]c-2n1	587890397	FGEGWOXZMVORNH-UHFFFAOYSA-N	428.106	4.234	30	1	IIEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1F	587893559	XNJYUJHCWGMEKC-UHFFFAOYSA-N	440.099	4.477	30	1	IIEF	
CC(C)(C)NC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894600	QMULIIGMMBYKGW-UHFFFAOYSA-N	435.326	4.371	30	1	IIEF	
C=C(C)[C@H]1Cc2c(O)c(C(=O)[C@@H](C)CC)c(O)c(Cc3c(O)c(C)c(CC)oc3=O)c2O1	2356507853	IWSMQZHOBSLDCV-KPZWWZAWSA-N	442.508	4.327	30	1	IIEF	
COC(C)(C)C=CC[C@]1(C)CC=C(CO)C(=O)[C@H](CC(C)=O)[C@H]1C=COC(=O)C=C(C)C	2356704277	NRPDVSQCYBOWBQ-XLGIIRLISA-N	446.584	4.490	30	1	IIEF	
N#Cc1c(N)nc(SCc2coc(-c3cccc(F)c3)n2)nc1-c1ccc2c(c1)OCO2	169312304	GXMONYINFPHCOF-UHFFFAOYSA-N	447.451	4.413	30	1	IIEF	
C#CCCCN1CCc2c(C)c3c(n2-c2cc(Cl)c(C(N)=O)cc21)CC(C)(C)CC3=O	299864831	MZWJVWCHCUQOFG-UHFFFAOYSA-N	437.971	4.469	30	1	IIEF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](CC#N)(C(F)(F)F)N2C(=O)OC(C)(C)C	962704850	HSSNXCCLBNBAGU-WOJBJXKFSA-N	442.409	4.148	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	5640813	PMISPNORJONCHB-WQMQUUMASA-N	438.520	4.198	30	1	IIEF	
CN(C)c1ccc(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)c2nc[nH]c(=O)c12	96932871	AKYFJQGFCYRNNP-UHFFFAOYSA-N	433.686	4.436	30	1	IIEF	
CC(C)CN(Cc1ccc(N2CCC(C#N)CC2)cc1)S(=O)(=O)Cc1ccccc1	224301527	KMYLNORLILVEAB-UHFFFAOYSA-N	425.598	4.415	30	1	IIEF	
CCOC(=O)[C@H]([C@@H]1CCc2c(nc3c(C)ccc4c3c2-c2ccccc2C4=O)C1)[N+](=O)[O-]	587096443	BKBDNXOQICUWGE-FATZIPQQSA-N	430.460	4.068	30	1	IIEF	
COc1cc(/C=C\C(=O)c2c(CO)oc3cc(Br)cnc23)cc(OC)c1OC	587273064	GZNYHJKEFOUQDI-PLNGDYQASA-N	448.269	4.005	30	1	IIEF	
CC(=O)C=Cc1c(CO)cc(O)c2c1O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]21C	2356538219	WHSVMLKIVYFFBS-JWMXNUADSA-N	428.569	4.394	30	1	IIEF	
N#Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1	45506612	FVBQJCJEQPAJFJ-UHFFFAOYSA-N	449.986	4.156	30	1	IIEF	
Cc1ccc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1C	220977296	GAVJFGICZTYKQB-UHFFFAOYSA-N	442.567	4.247	30	1	IIEF	
N#Cc1ccnc(NS(=O)(=O)c2ccc(Oc3ccc(F)c(Cl)c3)c(C#N)c2)c1	473224179	ZFLJWPYRGAMGKP-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cc3c(o1)C(=O)C(Br)=CC3=O)CC2=O	587458046	FTRYHTLLCMCDPB-OAQYLSRUSA-N	445.265	4.476	30	1	IIEF	
C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CCC=O)N[C@H](C)Cc2ccc(F)c(Br)c21	587746720	HTXLKEMKYKPOFZ-MTJIALIYSA-N	443.357	4.210	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC=C(C)[C@H](O)[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	1857641795	LIXVTMWBYCIOIH-OEZKNFBDSA-N	438.564	4.098	30	1	IIEF	
C=C[C@](C)(O)C=CC=C(C)C[C@@H](OC(=O)C(C)=CC)[C@@H](OC(=O)C(C)=CC)C(C)(C)O	2356511030	VHVXFUYCIKRRIM-OTPAQWSUSA-N	434.573	4.343	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccccc2F)c2cc(Cl)ccc2c1=O	473172485	XBMWKSHJULAXQA-JMIUGGIZSA-N	429.831	4.030	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]c(-c3cccnc3)nc2c1	587888976	VESICHOAGJDVHV-UHFFFAOYSA-N	436.302	4.037	30	1	IIEF	
CC(C)(C)c1ccc(C(=O)N/C(=N/C(=O)c2ccccc2)Nc2ccc(C(N)=O)cc2)cc1	27096271	WUFUCVUIOGVROM-UHFFFAOYSA-N	442.519	4.121	30	1	IIEF	
N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(C(F)(F)F)cc1	28529688	ICAYNNRAEBXXLL-UHFFFAOYSA-N	442.445	4.008	30	1	IIEF	
CCN/C=C1/C=C(/C=C/C(=O)c2ccc(O)cc2)c2c(ccc3c(C)cc(=O)oc23)C1=O	102419841	YKNHUERFHTULRL-WYPHYMTJSA-N	427.456	4.319	30	1	IIEF	
CC(C)=CC[C@@]12C[C@H](C(C)(C)O)OC1=C(C[C@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	104378429	KXYBBCKZQBTXQB-BFIDETRKSA-N	432.557	4.330	30	1	IIEF	in-man
COc1cc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)ccc1Cl	473194812	QXYHFSDACUHVQK-UHFFFAOYSA-N	433.848	4.347	30	1	IIEF	
CN(C)CCCO/N=C1\c2ccccc2-c2nc3c(CN4CCCCC4)cccc3nc21	653686910	JEQUWVCFWXQWKH-XLVZBRSZSA-N	429.568	4.317	30	1	IIEF	
N#Cc1cccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)CCO4)on2)c1	61905749	LPAOHWSSUQTETP-NRFANRHFSA-N	442.475	4.101	30	3	IIEF	
N#Cc1ccccc1N1CCN(CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1	13586544	GKCVNAHJIZRKPK-VWLOTQADSA-N	430.596	4.434	30	1	IIEF	
CN(Cc1cccc(C#N)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)ccn2)CC1	45167215	YKGAALQDKCDQKX-UHFFFAOYSA-N	443.526	4.445	30	1	IIEF	
COc1ccc(CN2CCc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C2)cc1	84634469	LWEJQWKYQBTESX-UHFFFAOYSA-N	441.531	4.376	30	1	IIEF	
N#Cc1cccc(C2=Nc3cc(N4CCOCC4)c(C#Cc4ccccc4)cc3NC(=O)C2)c1	101096964	FGNZXALQOFFQIB-UHFFFAOYSA-N	446.510	4.258	30	1	IIEF	
CC(C)(C)OC(=O)N(Cc1nc2cc(C#N)cc(Br)c2[nH]1)C[C@H]1CCCO1	587195701	HWLXRMQSGNFNHF-CYBMUJFWSA-N	435.322	4.113	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)(F)F)cc1C(=O)O	587891495	HSKKMKAZLNTXNP-UHFFFAOYSA-N	446.208	4.301	30	1	IIEF	
O=C(O)Cc1ccc(C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587891581	KPKNNYLPHZXWTA-UHFFFAOYSA-N	444.236	4.350	30	1	IIEF	
CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](COC(C)=O)CC[C@@H]2[C@@]1(C)C(O)=C1C(=O)NC(=CC)C1=O	2356723130	ZEVPNJWGCJYOJZ-GGUVQVEZSA-N	427.541	4.155	30	1	IIEF	
C=C(C#Cc1ccc(OC)cc1)CCN1C=C(C(=O)OCC)[C@@H](c2ccccc2)NC1=O	36382030	SZYYZRCNMYKIRC-XMMPIXPASA-N	430.504	4.207	30	1	IIEF	
C[C@@H]1[C@@]2(CC[C@@](C)(CO)O2)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]21O	49033985	MJWCLSBMPLOHJT-BHRXFIPESA-N	444.612	4.152	30	1	IIEF	
CCCCNc1ncc(C(=O)NCCc2ccccc2OC)c(-c2ccc(C#N)cc2)n1	82158821	FGRKCGSGNKCGTL-UHFFFAOYSA-N	429.524	4.208	30	1	IIEF	
CC(C)(C)OC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1N	587879974	ADOXPHKHDZVNQP-UHFFFAOYSA-N	433.335	4.241	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc2cc(C(=O)O)c(=O)oc12	587910148	LWKGTYJBZGQEDW-UHFFFAOYSA-N	433.641	4.316	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1	587921319	WADBSYYTFXVYAH-VCHYOVAHSA-N	443.933	4.034	30	1	IIEF	
O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@](Cc2cccc(F)c2)(C(F)(F)F)N1	962621609	ADUKRLLULSFVGK-DYVFJYSZSA-N	437.311	4.324	30	1	IIEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=C[C@H](CC)OC(=O)C(C)=CC)CC[C@H]2[C@H](O)C1=O	2356494668	MAHUUZUJVGCQBM-SMJQSGPHSA-N	446.584	4.321	30	1	IIEF	
C=C(CCC[C@H](C)OC(C)=O)[C@@H]1[C@H](OC(C)=O)OC=C2[C@@H](CC=C(C)C)OC(=O)C[C@@H]21	2356570977	BTCIIVQGCNICAR-AEDCAOEMSA-N	434.529	4.372	30	1	IIEF	
COc1ccccc1NS(=O)(=O)c1ccc2nc([C@H](C)Oc3ccc(C#N)cc3)[nH]c2c1	587190202	JPRJTPMTICQWIH-HNNXBMFYSA-N	448.504	4.384	30	1	IIEF	
Cc1cc(Br)c(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587892424	RVYNFMGLZUUSMD-UHFFFAOYSA-N	444.131	4.496	30	1	IIEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	2356403636	PTUOIJUEPNABRF-YNIVQZMXSA-N	448.644	4.044	30	1	IIEF	
CC(=NNC(=S)N1CCC(Cc2ccccc2)CC1)c1c(O)ccc2ccc(=O)oc12	2356459166	AUOAHQIAIKWKGB-UHFFFAOYSA-N	435.549	4.052	30	1	IIEF	
CC1=C[C@H](O)[C@H]2[C@](C)(CC[C@H]3C(C)(C)C(=O)C=C[C@]32C)[C@@]12Cc1c(c(C)c(C)oc1=O)O2	2356549984	AEGIBONSXCYUQG-VPQKSYHYSA-N	438.564	4.455	30	1	IIEF	
[N-]=[N+]=NCc1cc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc(N=[N+]=[N-])c1	73169434	IGNPXOQRVRXSKJ-UHFFFAOYSA-N	440.468	4.468	30	1	IIEF	
O=C[C@@]1(c2ccccc2Br)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587537988	CFGUHWFZTNYTBV-NQIIRXRSSA-N	425.234	4.211	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@@H]1OC(=O)C(C)=CC	2356611034	HHQDGAVTKPJFMS-KHMSYKNRSA-N	430.541	4.401	30	1	IIEF	
COc1cc([C@H]2Oc3c(c(OC)cc(O)c3C(=O)C=Cc3ccccc3)C[C@@H]2O)ccc1O	2356645783	DOVZXLLTBZQJDB-SQJMNOBHSA-N	448.471	4.048	30	1	IIEF	
CC[C@@H]1OC(O)=C2C1=NC1=C(C(=O)COC1(C)C)[C@H]2c1ccc(F)c(Br)c1	40791302	WLRALWDNXQLRMA-UONOGXRCSA-N	436.277	4.337	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@H]2c1ccc(O)cc1	82231162	JPZHAXKUXRHTJU-ZLWDCAQUSA-N	439.508	4.331	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)N2CCCC2)cc1F	587894026	PFUVWRGVAIPPGE-UHFFFAOYSA-N	433.310	4.079	30	1	IIEF	
O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@](Cc2cccc(F)c2)(C(F)(F)F)N1	962621605	ADUKRLLULSFVGK-CXAGYDPISA-N	437.311	4.324	30	1	IIEF	
Cc1ccc(S(=O)(=O)N2C/C(=C\c3ccncc3)C(=O)/C(=C/c3ccccc3F)C2)cc1	1857591796	NNNLIFIHBLUJJZ-NNFYUIBOSA-N	448.519	4.270	30	1	IIEF	
C/C(=N\NC(=N)N)c1sc(-c2ccc(OCCCCCN3CCCCC3)cc2)nc1C	1857610877	LBZIDGQAIIJREE-OVVQPSECSA-N	442.633	4.361	30	1	IIEF	
CC1(C)O[C@@]23O[C@H]1C(=O)C=C2[C@@H]1CC[C@@H]2Cc4c([nH]c5ccccc45)[C@]2(C)[C@@]1(C)C[C@@H]3O	2356369634	SMUWWVMLCRYVKW-HSQZTUKDSA-N	433.548	4.178	30	1	IIEF	
CC(C)C1=CC(=O)[C@]2(C)C3=CC(=O)O[C@H](c4ccoc4)[C@]3(C)CC[C@@H]2[C@]12C=CC(=O)OC2	13398197	BKBQQOHZTBOOPG-RHZJESTQSA-N	436.504	4.491	30	1	IIEF	biogenic
CC(=O)N1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1	45351955	KEBDGBLZUWTDQL-HWKANZROSA-N	428.540	4.054	30	1	IIEF	
C/C(O)=N\c1ccc(-c2nnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1	82082879	PRSSQJZJXZLTPP-UHFFFAOYSA-N	441.491	4.144	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(N3CCOCC3)cc2)N1	587774038	LQFADXXYLRBQEH-OYHNWAKOSA-N	444.348	4.116	30	1	IIEF	
N#CC1(c2ccccc2)CCN(C[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)CC1	1772608558	HRWCHYZAAGLVNN-MXVIHJGJSA-N	439.567	4.437	30	1	IIEF	
CCOC(=O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	40847442	LYLKDBBQYSLSHM-VQHVLOKHSA-N	440.297	4.367	30	1	IIEF	
O/N=C(/c1ccnc(Oc2cccc3cnccc23)c1)N1CCN(c2ccccc2)CC1	72182758	RPOYSLSRAIJESS-FVDSYPCUSA-N	425.492	4.380	30	1	IIEF	
CCC1=C(O)C[C@@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O	101443054	NXWOMRQRCZYWSE-QGZVFWFLSA-N	433.957	4.215	30	1	IIEF	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23C[C@H]4CC(C[C@@H](C4)C2)[C@@H]31	169291198	AHOHHOLUYZWALT-DRNAJOQGSA-N	439.508	4.102	30	1	IIEF	
COc1cc(N)c(Br)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878275	VPXGLZJTBNWACE-UHFFFAOYSA-N	442.140	4.057	30	1	IIEF	
CC1(C)OB(c2ccc3c(c2)[C@@]2(C=CO3)c3c(F)cccc3C[C@@H]3CCCN32)OC1(C)C	963097107	FHWISBHFOVRHTJ-SIBVEZHUSA-N	433.332	4.295	30	1	IIEF	
N#Cc1ccc2c(Cl)cc(Oc3ccccc3OCCn3ccc(O)nc3=O)cc2c1	1772622995	LLSNAOUMBOVBHV-UHFFFAOYSA-N	433.851	4.498	30	1	IIEF	
COc1ccc(C(=O)/C(=C\c2ccccc2[N+](=O)[O-])S(=O)(=O)Cc2ccccc2)cc1	73293605	CPKGEZNXPGVLHV-PXLXIMEGSA-N	437.473	4.442	30	1	IIEF	
CC(C)C(=O)C1=C(O)C(=O)N(c2ccc(-c3ccco3)cc2)[C@H]1c1ccccc1OCCO	96176579	QXOCYTIXHIPTCZ-QHCPKHFHSA-N	447.487	4.443	30	1	IIEF	
CCOC(=O)c1[nH]c2c(c(Br)cc3n[nH]cc32)c1C(=O)c1ccc(C#N)cc1	587623106	KXAGWLQNRDOUPK-UHFFFAOYSA-N	437.253	4.086	30	1	IIEF	
N#Cc1cc(Br)c(O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587878061	YWQFKVFPWWUMNH-UHFFFAOYSA-N	438.108	4.044	30	1	IIEF	
[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)[C@@]2(NC(=N)N(C)C2=O)C2(CCC(OC)CC2)C3)c1	1772584072	JTTGUXFSEBWABB-FNEQHPHYSA-N	439.519	4.099	30	1	IIEF	
C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@H]1NC(=O)C#CC	1857753547	IKIIYQAGWPMYCC-HXUWFJFHSA-N	435.487	4.008	30	1	IIEF	
C=C1C(=O)[C@@]23C(=O)[C@@H]4OC[C@]5(C=CCC(C)(C)[C@@H]45)[C@@H]2CC[C@@H]1[C@H]3OC(=O)C1CCCCC1	1911585239	VIRPXSBANHRUMX-NFZFNKOTSA-N	438.564	4.200	30	1	IIEF	
C=CC(C)(C)c1[nH]c2cc3c(cc2c1C=C1NC(=O)[C@@H]2CCCN2C1=O)C=CC(C)(C)O3	2356443829	AKAUPSSPCRCSAB-FQEVSTJZSA-N	431.536	4.277	30	1	IIEF	
CCC=CCC=CC[C@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@H](CCC(=O)OC)OC(C)=O	2356457595	VNMUCAJMMSZIGB-BWKNWUBXSA-N	444.524	4.097	30	1	IIEF	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@@H](O)[C@H]1O	78420823	NWGKJDSIEKMTRX-AOTQSHFZSA-N	428.610	4.049	30	1	IIEF	in-man
COc1cc(C#N)ccc1[C@@H]1NC(=O)N(c2cccc(C(F)(F)F)c2)C2=C1C(=O)CC2	218639915	MQHZVQYLNLZDAJ-FQEVSTJZSA-N	427.382	4.474	30	1	IIEF	
O=C(/C=C/c1cccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)c1)c1ccccc1	28890992	XWUHPESUOYAFGI-BOMYWPOKSA-N	442.559	4.145	30	1	IIEF	
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@@H](O)[C@H]1O	95617982	HVUMOYIDDBPOLL-LUGTWXOSSA-N	430.626	4.273	30	1	IIEF	in-man
CC(C)C#Cc1ccc([C@@H]2[C@H]3CN(C(=O)Nc4ccccc4)CCCCN3[C@H]2CO)cc1	95873452	YJKAKPLVZKKVOE-UODIDJSMSA-N	431.580	4.151	30	1	IIEF	
CCc1ncnc(-c2ccc(Cl)c(C(=O)N(CC)CC)c2)c1C#Cc1ccc(N)nc1	167282730	VPJRGJZYVMNCEV-UHFFFAOYSA-N	433.943	4.218	30	1	IIEF	
COC(=O)[C@@H]1[C@H]2C=C[C@@H](CC2)[C@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	253668656	RJLHDHQCZVMFRU-JFJDKTSWSA-N	444.535	4.323	30	1	IIEF	
CO/N=C(\c1ccccc1)c1ccc(-c2nc([C@H]3C[C@@](C)(O)C3)n3ccnc(N)c23)cc1	261084863	CIDXCBHNRLBKCE-QSXUUPAPSA-N	427.508	4.006	30	1	IIEF	
C=CC[C@H](C[C@@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12)NC(=O)OC(C)(C)C	962660332	GYJPAGAJCQCYKT-BSWQBHCVSA-N	439.556	4.234	30	1	IIEF	
COc1ccc2c(c1OC)[C@@](C)(C(C(C)=O)=C1SCCCS1)NCC21CCOCC1	963194178	SSKARXXZPCQZDL-JOCHJYFZSA-N	449.638	4.241	30	1	IIEF	
COc1cc([C@@H]2O[C@]3(c4cc(OC)c(OC)c(OC)c4)O[C@@]3(C)[C@H]2C)cc(OC)c1OC	2356393874	VPWGVHVPLFYMJZ-OYIMBYCWSA-N	446.496	4.088	30	1	IIEF	
CC[C@@H](C)[C@@H](C[C@@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	29545064	QNFZZYTZOCVPOY-WIQPIVSASA-N	443.609	4.488	30	1	IIEF	
CC(C)C1=C(O)C[C@@H](Cc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)C1=O	101443065	SNHFNRDEZDFFMQ-GOSISDBHSA-N	447.984	4.461	30	1	IIEF	
CCC/N=c1\c(N/C(O)=N/CC2CCC(C(=O)OCC)CC2)c(O)oc2ccccc12	103655173	KNAZAOKUIIFINJ-CLCOLTQESA-N	429.517	4.145	30	1	IIEF	
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(Br)cc1	473200804	AEIHABMYXJHMQG-UHFFFAOYSA-N	448.273	4.448	30	1	IIEF	
COC(=O)c1ccc2nccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1	587888416	MEJZNINBKNRZCI-UHFFFAOYSA-N	427.287	4.039	30	1	IIEF	
O=C1C=CC2(C=C1)OC[C@@H](Cc1c(F)cccc1C(F)(F)F)C(=O)N2c1ccccc1	1857620611	SFIOQVPGGJKUDV-OAHLLOKOSA-N	431.385	4.458	30	1	IIEF	
CCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@](O)(CC(=O)OC)C(=O)OC	8681572	RQTDIDYLOQZACG-WMZHIEFXSA-N	430.582	4.334	30	1	IIEF	biogenic
CC(C)(C)N/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1	28710474	TXSPZXMXFCWNMN-UHFFFAOYSA-N	427.866	4.031	30	1	IIEF	
C=CC(C)(C)c1c(OC)cc(O)c2c(=O)c3c(C[C@@H](O)C(=C)C)c(O)c(O)cc3oc12	299828891	JLLVBLNOXMXTST-CYBMUJFWSA-N	426.465	4.015	30	1	IIEF	
CCc1c(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)n[nH]c1N	587883236	BSXRABAKKSKQSJ-UHFFFAOYSA-N	427.335	4.239	30	1	IIEF	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)N[C@@H](C(=O)NO)c1ccc(-c2cc(F)c(F)c(F)c2)cc1	1857551963	DEFLQTCALFIEJY-ORIGJIQFSA-N	432.442	4.260	30	1	IIEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@]12Cc1c(O)cc(COC(C)=O)c(C=O)c1O2	2356334922	PNBXBCWKUQPMIY-OVSMBABESA-N	428.525	4.095	30	1	IIEF	
CCCCCCCCOc1ccc(OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OCO[C@H]32)cc1	95591237	BDXYYUODOUONNO-BMXMUORJSA-N	436.545	4.423	30	1	IIEF	
CCOP(=O)(OCC)O/C(COc1ccccc1)=N\N=C1/C(=O)Nc2ccccc21	103209167	RRLNLQHYOXAZQW-PYCFMQQDSA-N	431.385	4.018	30	1	IIEF	
CC[C@H](C)[C@H](S)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	253633019	GCAAQVSJZSXZDY-GUMYABAYSA-N	429.582	4.098	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](OC(=O)c4ccccc4)[C@H](C)C[C@@]3(O)C1=O)C2(C)C	2356492879	DUFROUYQIBXFJS-QHCTXZDUSA-N	438.564	4.338	30	1	IIEF	
CC[C@H](C)CCC(=O)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@]2(C)O[C@@H]12	2356653041	YQMGQEJXXQCDAU-TYTQHONZSA-N	436.460	4.074	30	1	IIEF	
CCCCCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1	43397043	DIDNACAZXCUUSC-MDNUFGMLSA-N	440.540	4.200	30	1	IIEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(-c2ccccc2)nc1O	587881029	FTZYSFUDKDZGLU-UHFFFAOYSA-N	436.298	4.343	30	1	IIEF	
COc1cc2nc(Cl)ncc2cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587886457	HPCBEAZODAXPAH-UHFFFAOYSA-N	434.710	4.309	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cnn([C@@H]2CCCCO2)c1I	587917918	WGLQSBAENKUKPK-INIZCTEOSA-N	442.684	4.249	30	1	IIEF	
[C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)[C@]2(NC(=N)N(C)C2=O)C2(CCC(OC)CC2)C3)c1	1772584073	JTTGUXFSEBWABB-HFYIDVTOSA-N	439.519	4.099	30	1	IIEF	
CCOc1ccc(S(=O)(=O)N=C2C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1	1857618273	CROXSUJZMYJLQH-UHFFFAOYSA-N	448.500	4.161	30	1	IIEF	
C=C1CC[C@@H]2[C@](C)(COC(C)=O)[C@@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	238784108	SRHUJPJGKASGRN-GDWSFLSUSA-N	440.536	4.485	30	1	IIEF	
O=[N+]([O-])c1ccc(-c2nnc(CSc3nnc(/N=C/c4ccccc4O)s3)o2)cc1	299822185	HLUOKXKIHMBNMQ-DJKKODMXSA-N	440.466	4.245	30	1	IIEF	
N#Cc1cc2nc(CCc3nnc(-c4cc(F)ccc4Br)o3)[nH]c2cc1C#N	587156922	CCASKECNHLGBPG-UHFFFAOYSA-N	437.232	4.043	30	1	IIEF	
CCOC(=O)[C@]1([C@H](C#N)c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587731139	HKSSMDJWJBXRQW-CQURBHOASA-N	431.305	4.188	30	1	IIEF	
COC(=O)c1ccn(COc2ccc(Cl)cc2C#Cc2cc(Cl)ccc2OC)n1	587901527	HGOGLIDGTGKNGT-UHFFFAOYSA-N	431.275	4.421	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1	587919284	KALGKABUGDRCLC-PCLIKHOPSA-N	438.936	4.369	30	1	IIEF	
CC(C)=C[C@H](C)C[C@H](C)C=CC(=O)NC1=C[C@@](O)(CCCCC(=O)O)C=C(Cl)C1=O	2356412563	TXGICURJQBELHX-SAHWJRBASA-N	437.964	4.253	30	1	IIEF	
CC1(C)O[C@@]23CC[C@H]1[C@@](N)(CCCO)[C@@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1	2356531168	RDAYGVRACNSMFC-DNZOWOGHSA-N	437.624	4.344	30	1	IIEF	
CC(=O)OC=C(CCOC(C)=O)[C@@H]1C[C@@H]2O[C@]2(CCC=C(C)CCC=C(C)C)C(=O)O1	2356535402	YEENEYCFDXJHTE-FIXSFTCYSA-N	434.529	4.313	30	1	IIEF	
CC(=O)N(O)c1cccc(C(=O)c2ccc(Cc3nc4scc(C)c4c(=O)o3)cc2)c1	26844282	YYUVBJSVGUHFJZ-UHFFFAOYSA-N	434.473	4.122	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]([C@H](F)C(=O)C(F)(F)F)(C(F)(F)F)N1	587705837	NQGCQRPAAURYJZ-UPIQZJOZSA-N	440.128	4.350	30	1	IIEF	
O=C1C=CC2(C=C1)CCN(C(=O)C(F)(F)F)Cc1cccc(OCc3ccccc3)c12	1772639846	MSGCLVLMMKDPJP-UHFFFAOYSA-N	427.422	4.493	30	1	IIEF	
CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(CCCCCO)C/C(=C/CCCC(=O)O)C[C@H]12	27517819	YQZIVMZOWNRAHM-CSDDOOCNSA-N	446.628	4.464	30	1	IIEF	
COc1cc([C@H]2Oc3c(c(OC)cc(O)c3C(=O)/C=C/c3ccccc3)C[C@H]2O)ccc1O	43063393	DOVZXLLTBZQJDB-KZJNQIRTSA-N	448.471	4.048	30	1	IIEF	
N#Cc1c(-c2ccc(Br)cc2)nc(SCc2cccc([N+](=O)[O-])c2)[nH]c1=O	103223326	UCHAVNOMNSDYPL-UHFFFAOYSA-N	443.282	4.272	30	1	IIEF	
CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCOc2ccccc2C1	169700369	NNHCQEPHZJRECK-RRPNLBNLSA-N	436.515	4.137	30	1	IIEF	
N#Cc1ccc(Oc2cc(F)c(S(=O)(=O)Nc3cccnn3)cc2Cl)cc1Cl	473224137	BFOOBDUZBJPRAF-UHFFFAOYSA-N	439.255	4.387	30	1	IIEF	
N#Cc1cc2nc(Cn3nnc(-c4ccc(C(F)(F)F)cc4)n3)[nH]c2cc1C(F)(F)F	587112041	HSTSZSDVXJAYMM-UHFFFAOYSA-N	437.307	4.174	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C=O)(c2cccc(Br)c2)N1	587682779	VIDTVQGDOZXTRE-BTDLBPIBSA-N	427.111	4.327	30	1	IIEF	
N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3c[nH]c4ncccc34)CC1)CC2	1857572268	VWRBBAJKLFECAM-LBZQVFOQSA-N	427.552	4.172	30	1	IIEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCC(c4ccccc4)CC3)n2)cc1	113410692	OESSBYONDLREGH-NRFANRHFSA-N	438.575	4.328	30	1	IIEF	
COCCN1C(=O)CC[C@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@H]1c1ccccc1Cl	587062067	RERPAANLYGKSHL-RNODOKPDSA-N	444.322	4.230	30	1	IIEF	
COc1ccnc(-n2cccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C#N	587753509	JJGZRIVJZQUWLK-YUNKPMOVSA-N	441.304	4.278	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2[nH]cc(Br)c2c1	587888795	NUWYVQFIUVKBDR-UHFFFAOYSA-N	437.124	4.343	30	1	IIEF	
CN(C)C(=O)c1ccc(N(Cc2cccc(C#N)c2)C(=O)c2cc(Cl)c(O)cc2O)cc1	653663080	ZHEWBPRGPFLGDJ-UHFFFAOYSA-N	449.894	4.172	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)[C@H](O)CC[C@@H]2O[C@]21C	2356435472	DJMIMWXAZOSZSO-AOYPRYOGSA-N	446.540	4.107	30	1	IIEF	
COc1ccccc1C#Cc1ccc2c(c1)[C@@H]1[C@@H](CCN1C(=O)c1ccccc1)[C@H](CO)N2	95867912	KORXNAROWDPCJI-LNBJVWSJSA-N	438.527	4.085	30	1	IIEF	
C=CCS[C@@H]1C[C@@H](c2ccc(C)cc2)N(S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O	1857562406	ZWPUHBPEDNAFGH-QHAWAJNXSA-N	431.579	4.119	30	1	IIEF	
CCCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)[C@H](O)[C@H](O)CCCCCC	2356590031	BXFPGPRDNQSKKM-YQIMAOPZSA-N	445.685	4.218	30	1	IIEF	
COc1ccc(-c2cnc(N)s2)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587898079	BUHXTFDNVARVRI-UHFFFAOYSA-N	446.359	4.418	30	1	IIEF	
FC(F)(F)c1ccc(N2CCN(C(=S)N/N=C\c3ccc4ccccc4n3)CC2)cc1	1857540131	WQSDZENTVVEWDX-YSMPRRRNSA-N	443.498	4.284	30	1	IIEF	
C[C@H](C(=O)N(C)C)N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(=O)[C@H]1CC[C@H](C)CC1	1857604369	RAKYDVBRKIRGQA-BRWVUGGUSA-N	446.613	4.480	30	1	IIEF	
CC(C)CCC[C@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C	2356512483	VMYXEDHXCHZEOG-PNIPQYGLSA-N	430.629	4.429	30	1	IIEF	
CC1=C[C@@H]2C=CC[C@H](C)C(=O)[C@H](C)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@@H]1C	2356725875	MZRDRLOYHFZNCS-FHBUZYEBSA-N	431.576	4.469	30	1	IIEF	
C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@@H](C)[C@@]2(C)CCC(C)=CCn1c[n+](C)c2ncnc(N)c21	2356806604	VVRFXPZHQHNJQY-HXZQRMBDSA-N	438.640	4.334	30	1	IIEF	
Cc1cc(Oc2ccc([N+](=O)[O-])cc2S(=O)(=O)/N=C(\O)NC(C)(C)C)ccc1Cl	28710511	UEOOJQOQWXAQAO-UHFFFAOYSA-N	441.893	4.340	30	1	IIEF	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2	39560700	XGAKOAALUFJLRY-FDFHNCONSA-N	434.536	4.043	30	1	IIEF	biogenic
CN1CCN(c2ccc(-c3[nH]c4c(c(Br)cc5n[nH]cc54)c3C#N)cc2)CC1	587623456	HRVDQKGECAISSH-UHFFFAOYSA-N	435.329	4.097	30	1	IIEF	
C[C@H](NC(=O)OC(C)(C)C)[C@]1(CCC=O)N[C@H](C)Cc2ccc(F)c(Br)c21	587746724	HTXLKEMKYKPOFZ-UVARLRKDSA-N	443.357	4.210	30	1	IIEF	
Nc1c(Br)cnc(Cl)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881550	PVUHZUOJODFMNW-UHFFFAOYSA-N	447.547	4.097	30	1	IIEF	
C=C1C(=O)OC[C@@H]1[C@H](O)c1cn(Cc2nc(C)c3ccccc3n2)c2ccc(Cl)cc12	1857561231	CVZODOAACNRJNH-WMZHIEFXSA-N	433.895	4.357	30	1	IIEF	
CCCCCC=CC[C@]1(OC(C)=O)C=CC(=O)[C@@H]1CC=C[C@H](CCC(=O)OC)OC(C)=O	2356469656	VWJUUGIJMNKUPQ-SLSDLSHTSA-N	448.556	4.401	30	1	IIEF	
C=C(CC[C@H](C)[C@H]1[C@H](O)C[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C)C(C)C	2356806578	VVKLXTWRXYGASH-LTZSIOMJSA-N	446.672	4.467	30	1	IIEF	
CCCCCCCCCCCCCCCCC(=O)COC1=C(O)C(=O)O[C@H]1[C@@H](O)CO	44118144	SQHDTDNSJMHYOQ-UNMCSNQZSA-N	442.593	4.492	30	1	IIEF	
CCCCCCCC(=O)c1ncc(CCCCCS(=O)(=O)CCC[N+](C)(C)C)o1	73224420	MXWZEYHXVIIMLL-UHFFFAOYSA-N	429.647	4.442	30	1	IIEF	
C[C@]12CC[C@@H]3[C@]45CCC[C@](C)(C(=O)OC4)[C@@H]5CC[C@@]3(C)[C@@H]1C[C@@]1(CC(=O)C=CC1=O)O2	238746271	CQCNPEVRQMVQSM-NYBKKNBDSA-N	426.553	4.178	30	1	IIEF	
CC1(C)O[C@@]23CC[C@@]4(C)[C@@](O)(CC[C@H]5Cc6c([nH]c7ccccc67)[C@@]54C)C2=CC(=O)[C@H]1O3	299817421	BPTIXFRJAOKMRK-RQSWGXBKSA-N	433.548	4.322	30	1	IIEF	
Cc1ncc(C=O)n1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587886033	IZMKPHWVCWIULN-UHFFFAOYSA-N	426.303	4.010	30	1	IIEF	
COc1cc2ncnc(Nc3ccccc3F)c2cc1OCCCCCCC(=O)NO	653707434	RUWHLQBDDYKVNU-UHFFFAOYSA-N	428.464	4.356	30	1	IIEF	
COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)nc2)[C@@H]1c1ccc(C(F)(F)F)cc1	71315795	BVRDAKOMRYFLHT-SFHVURJKSA-N	434.414	4.024	30	1	IIEF	
COc1ccnc(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C#N	587580835	ZLPPAEFZFDMZAY-URXFXBBRSA-N	439.427	4.161	30	1	IIEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(N2CCOCC2)cc1O	963198780	WRAPWFFUNZYDFT-BDYUSTAISA-N	425.532	4.441	30	1	IIEF	
Cn1cc(-c2ccc(NC(=O)[C@H](NCCc3ccc(C#N)cc3)c3ccccc3)cc2)cn1	1911577002	PPUQKDMNCLOBAH-AREMUKBSSA-N	435.531	4.471	30	1	IIEF	
CCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	299846775	YEKPULUZMRGLSI-LIJALSKOSA-N	440.540	4.159	30	1	IIEF	
Cc1c(-c2nc3c(Br)cc(C#N)cc3[nH]2)sc2c1C(=O)N1CCC=C1N2	587029862	UOTWHKSYTKWGLU-UHFFFAOYSA-N	426.299	4.347	30	1	IIEF	
O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2cccc(Cl)c2)=C/C(=N/O)c2ccccc21	1857559250	KTOHJXZDSACDCU-WEHFJGPMSA-N	445.906	4.438	30	1	IIEF	
Cc1ccc(C(=O)CN2/C(=C(\O)c3ccccc3)C(=O)c3ccccc3S2(=O)=O)c(C)c1	103868455	SNPOXJZSPRPPJH-VHXPQNKSSA-N	447.512	4.300	30	3	IIEF	
COc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCCCN2CCOCC2)c(OC)c1	653761920	SOQZHSAPIQAOPV-TXSAMIJNSA-N	437.536	4.101	30	1	IIEF	
CCCCCCCCCC(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C=C3C=C(C[C@H](C)O)OC=C3[C@H]12	2356621048	NOYCARDZFHRQBB-MPPJPQNLSA-N	430.541	4.322	30	1	IIEF	
CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@@](C)(CCCC(C)(C)O)[C@H]1C=COC(=O)C=C(C)C	2356727038	FETXKYCZYPJEEX-STWLZBDKSA-N	434.573	4.060	30	1	IIEF	
COc1ccc2nc(-c3ccc(F)cc3)cc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=NO)c2c1	253677829	FWDRGIBJBIBPJA-BSPFGIBGSA-N	435.499	4.253	30	1	IIEF	
C#CCNC(=O)Nc1ccc([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587568698	CTHKOEAVAHGNIJ-BWKNWUBXSA-N	428.444	4.024	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)cc1Br	587878290	WDFCPBHUGUTYTH-UHFFFAOYSA-N	426.141	4.357	30	1	IIEF	
Nc1c([N+](=O)[O-])cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1C(F)(F)F	587892712	LKKWKCAUCNLPNP-UHFFFAOYSA-N	446.212	4.213	30	1	IIEF	
CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	19643469	DZWMFPXTJWVGDC-RXIYSOIMSA-N	445.512	4.011	30	1	IIEF	
C[C@@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccccc2)=C(c2ccc(/C(N)=N/O)cc2)O1	64437221	UDZSKTJPIHSVDI-RUZDIDTESA-N	448.544	4.345	30	1	IIEF	
CCCC[C@@](C)(O)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	72180171	VLDUXJUTMLEOGX-NTKDMRAZSA-N	430.497	4.003	30	1	IIEF	
CC1=C(O)C[C@@H](Cc2cccc3c2CC[C@@H](NS(=O)(=O)c2ccc(Cl)cc2)C3)C1=O	299823540	QIWVMARQEAOIQU-IEBWSBKVSA-N	445.968	4.139	30	1	IIEF	
Nc1cccnc1Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587886143	JIYXGZIEEPVAEI-UHFFFAOYSA-N	425.319	4.425	30	1	IIEF	
CC(C)(C)c1nc(OCC(=O)O)c(C#N)c(SCc2ccc(Br)cc2)n1	26729548	YQMSWWJULJZUII-UHFFFAOYSA-N	436.331	4.164	30	1	IIEF	
C#Cc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1	34242229	BBDOHZPQWBJWKI-UHFFFAOYSA-N	445.910	4.108	30	1	IIEF	
CCOC(=O)c1ccc(NC(=O)NC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1	68573611	OQXVJTBDBRYLRR-UHFFFAOYSA-N	426.235	4.411	30	1	IIEF	biogenic
Cc1noc(C)c1-c1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1	72113538	JUFMUTAMQLDDPW-VAWYXSNFSA-N	430.508	4.291	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(OC)cc1	82231024	MUYITSNEJWTENS-VYSKDJSUSA-N	427.497	4.100	30	1	IIEF	
COc1cc2ncc3[nH]c(=O)n(-c4ccc(C#N)cc4F)c3c2cc1OCc1ccccc1	113242160	UHZLAABAMODESF-UHFFFAOYSA-N	440.434	4.465	30	1	IIEF	
N#Cc1cc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c2cc1C(F)(F)F	587019910	SHRQLTJSDPYRCZ-UHFFFAOYSA-N	443.410	4.459	30	1	IIEF	
Cn1ccc2c(-c3ccc(OCCC4CCNCC4)c(C(F)(F)F)c3)nc(C#N)nc21	1772619120	CZBZTKZHQTXEGL-UHFFFAOYSA-N	429.446	4.294	30	1	IIEF	
O=C(CCCCC[C@H](OCc1ccc(Br)cc1)C(=O)Nc1ccccc1)NO	28956699	ISBWRLBUAPWBQR-IBGZPJMESA-N	449.345	4.429	30	1	IIEF	
C#CCOc1ccc(CCNC(=O)[C@H](OC(C)(C)C#C)c2ccc(Cl)cc2)cc1OC	43080537	ZWGFRNRSWCPCNR-HSZRJFAPSA-N	439.939	4.189	30	1	IIEF	
CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CC[C@@H]2OC2(C)C)[C@H]1/C=C/OC(=O)C=C(C)C	95911367	LGHYIEHTLNHNER-NSFUVXOJSA-N	432.557	4.076	30	1	IIEF	biogenic,in-vitro
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(CC2CCCCC2)CC1	222099364	CZIVHFVNXCUMIA-UHFFFAOYSA-N	438.551	4.150	30	1	IIEF	
Cc1csc([C@@](O)(Cc2nc3cc(C(F)(F)C(F)(F)F)ncc3[nH]2)C(F)(F)F)n1	587094063	JDSAUHTUXVWTGL-LBPRGKRZSA-N	446.323	4.370	30	1	IIEF	
Nc1nn(Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cc1Cl	587885054	UWEFDQMZXWQFMT-UHFFFAOYSA-N	447.753	4.184	30	1	IIEF	
C[C@@H]1[C@]2(CC[C@](C)(O)CO2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]12O	2356478182	VIICIDHJJSSKLQ-FUKCGNBYSA-N	444.612	4.152	30	1	IIEF	
CC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1	13554394	FEDHYHIWSREKGN-IBGZPJMESA-N	437.443	4.017	30	1	IIEF	
N#Cc1cccc(N2CCN(CCCCCC(=O)N[C@@H]3CCCc4ccccc43)CC2)c1	13586555	AQGOMYFVHABIMM-AREMUKBSSA-N	430.596	4.434	30	1	IIEF	
N#Cc1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1	13601051	YXTFOFXDMVBSSI-WGOQTCKBSA-N	427.335	4.081	30	1	IIEF	
CCCCCCCCCCCCCCCCCCN[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@@H]1O	36159325	MAYZCMPFYBSQGF-LIONHTAISA-N	427.670	4.221	30	1	IIEF	
CC(=O)N1c2nc[nH]c(=O)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl	40879124	OWJCPAIAFPTPMF-GOSISDBHSA-N	447.322	4.240	30	1	IIEF	
N#CCC1=NN=C(c2ccc(Br)cc2)[C@H](CC(=O)c2ccc([N+](=O)[O-])cc2)O1	71319131	IRJYYJGIVNRZRA-KRWDZBQOSA-N	441.241	4.045	30	1	IIEF	
N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3ccc(F)cc3F)CC2)cc1	72186326	KRGJTEZZIDDFHB-DEOSSOPVSA-N	432.474	4.215	30	1	IIEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(O)=C(/C(C)=N/Cc3ccccc3)C(=O)[C@]12C	82052647	BTJRBZQKEDEOKE-NGCBVDFASA-N	433.460	4.199	30	1	IIEF	
CC(C)n1cncc1C#Cc1ccc2c(=O)c(-c3ccc(NS(C)(=O)=O)cc3)coc2c1	142636221	ZBWGKZNZEYIOAP-UHFFFAOYSA-N	447.516	4.009	30	1	IIEF	
CCN(CC)C(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)c1	587878767	SYIOZTWLCIPENP-UHFFFAOYSA-N	447.362	4.194	30	1	IIEF	
Nc1nc(COc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)cs1	587897891	ZCQMAFSVAVVFIR-UHFFFAOYSA-N	446.359	4.322	30	1	IIEF	
NC(=Nc1cccc(OC[C@H]2CCN[C@@H]2COCc2cccc(F)c2)c1)c1cccs1	1772603925	HEEDPPMMSPLXOE-XMSQKQJNSA-N	439.556	4.498	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@H](OC(=O)C(C)=CC)[C@@H]1[C@@H]2OC(=O)CC(C)C	2356600132	BCKMCHMSWVUZES-UCAZUVQHSA-N	432.557	4.378	30	1	IIEF	
CCC(=O)C=CC=C[C@@H](OC(C)=O)[C@@H](C=CC=CCC=CCCCC(=O)OC)OC(C)=O	2356611762	JPOQCKMIOBGSRK-DNQXCXABSA-N	446.540	4.343	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)cc2occ(-c3ccc(O)c(CC=C(C)C)c3O)c(=O)c2c1O	14727592	OFSUVJPCIYIGKX-IBGZPJMESA-N	438.476	4.271	30	1	IIEF	biogenic
COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1cccs1	45258944	AFDJIPZINRNVSS-UHFFFAOYSA-N	426.494	4.026	30	1	IIEF	
C[C@@H]1CCCN1C(=O)c1ccncc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1	149156652	GCGFVEMQXGMZGX-OAHLLOKOSA-N	443.511	4.148	30	1	IIEF	
CCCCCCCCCCCCCCCCCCN[C@@H]1C=C(CO)[C@@H](O)[C@@H](O)[C@@H]1O	169366525	MAYZCMPFYBSQGF-ZGFBMJKBSA-N	427.670	4.221	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2C2(CCN(Cc3ccc(C#N)cc3)CC2)N1	587768236	LYRVREOFSFHLGV-HNNXBMFYSA-N	428.349	4.485	30	1	IIEF	
CCOc1cc(/C=C/[N+](=O)[O-])cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1O	587877437	KFHSYWOZZDLPTN-VQHVLOKHSA-N	449.290	4.056	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(N2CCCC2)c2c(n1)CCCN2	587889632	QFBKXFDZDKKOPY-UHFFFAOYSA-N	443.378	4.057	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2ccc(C(=O)O)cc2)n1	587890154	SAUJCWCTLXPAKR-UHFFFAOYSA-N	439.298	4.464	30	1	IIEF	
COC(=O)c1c(Cl)ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1F	587894664	URGZVIDOWPKNAS-UHFFFAOYSA-N	428.674	4.283	30	1	IIEF	
CC(C)=CC[C@]12O[C@]1(CC=C(C)CCC=C(C)C(=O)O)C(=O)c1cc(O)cc(O)c1C2=O	2356716052	AKNFWTRLIQUPJV-JWQCQUIFSA-N	440.492	4.488	30	1	IIEF	
CCCC(O)=C1C(=O)[C@H](C(=O)OC)C(C)(C)CC1=NCCc1ccc(OC)c(OC)c1	2356839285	LSORLJPBXKSDRT-OAQYLSRUSA-N	431.529	4.088	30	1	IIEF	
C=CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2)[C@H](C#N)[C@@H]1c1ccco1	169690432	OPIZPEPZFVCAHS-DYESRHJHSA-N	435.505	4.290	30	1	IIEF	
N=C(N/N=C/c1cccs1)Sc1cc(O)n(-c2ccc(Br)cc2)c1O	169693980	MVFFAACIRAEDEY-DJKKODMXSA-N	437.344	4.363	30	1	IIEF	
C=C1CC[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]3[C@H]1OC(=O)CC)C2(C)C	299852924	ZJTPJBDFBRYRFU-ZLOZWHEQSA-N	446.584	4.155	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCOCC2)cc1Cl	587878428	CNPVMDSNRXHBPF-UHFFFAOYSA-N	437.754	4.194	30	1	IIEF	
CC1=C(C(=O)OCC(C)C)[C@H](c2cc([N+](=O)[O-])ccc2O)C2=C(CC(C)(C)CC2=O)N1	1857629972	ISCMLHMFTLNODM-FQEVSTJZSA-N	428.485	4.104	30	1	IIEF	
N#CCCCn1c(Cn2c(=O)n(-c3ncco3)c3ccncc32)cc2cc(Cl)ccc21	1911582696	ORXXHSLMIYLEAZ-UHFFFAOYSA-N	432.871	4.135	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12	3978122	PMISPNORJONCHB-IFZPSYHVSA-N	438.520	4.198	30	3	IIEF	in-vitro
COc1cc2c(cc1OCCc1scnc1C)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2	28951612	BIYWOJRLBPIJAN-UHFFFAOYSA-N	429.505	4.310	30	1	IIEF	
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCC#Cc1cccc(-c3ccc(C(F)(F)F)cc3)c1)C2	72124539	KLBJUWPMHAQJOQ-IBGZPJMESA-N	443.381	4.306	30	1	IIEF	
C=C(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O	118925059	CSDWJHDWSDHYHH-HVKOMRDASA-N	434.661	4.301	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@@H](C)C[C@@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	2356329022	PUMUUUQEIUDTCS-HARLFZIMSA-N	438.564	4.338	30	1	IIEF	
C=C(C)[C@H](O)CCC(C)=CCc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)c(O)c1)O2	2356582045	VALTWXVTFHGVHS-VGOFRKELSA-N	440.492	4.422	30	1	IIEF	
CC1(C)c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(N=Cc3cccc4ccccc34)CC(=O)N21	2356741762	QBCBUBOVMLQRRL-HSZRJFAPSA-N	436.515	4.186	30	1	IIEF	
COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCC[C@@H]2CCCCO2)n1	73280869	BBSRCFDOVRUROU-IBGZPJMESA-N	439.516	4.178	30	1	IIEF	
C[C@@H](NC1=CC(=O)CNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1	103084613	MMOHLOVDPKIQDH-QGZVFWFLSA-N	436.519	4.142	30	1	IIEF	
C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@@H]2C	255218012	HMPQLCNIGOHFAE-HLGBJMAHSA-N	427.629	4.466	30	1	IIEF	
O=C[C@@]1(c2cccc(Br)c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587537968	CCMDFMKCYGGASY-NQIIRXRSSA-N	425.234	4.211	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C=C(C)C)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)C=C(C)C	2356428972	FFNBELJIFWAQPN-HKJGFJATSA-N	430.541	4.401	30	1	IIEF	
C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCNCC2)CC1	26378981	XOZKVVSXDCLNPX-UHFFFAOYSA-N	440.609	4.005	30	1	IIEF	
COc1ccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)cc1CN(C)CCN(C)C	45169017	YZIADYLVLHKNEP-UHFFFAOYSA-N	442.563	4.480	30	1	IIEF	
C=CCOC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(Cl)cc1	95591610	XSIDBQHIRGJAMV-NBILRRPASA-N	430.884	4.254	30	1	IIEF	
Oc1n[nH]c2cc(Nc3ncc(Nc4ccccc4)c(/N=C4/CC(C5CC5)=NN4)n3)ccc12	96142370	AYKGLXYRGNZEJO-UHFFFAOYSA-N	439.483	4.335	30	1	IIEF	
CC(C)C[C@@H](S)C(=O)C[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](C)C(=O)O	1772598312	DWXZLQSYZGFSRR-AMHTUMDSSA-N	441.593	4.405	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)C=CSC)CC[C@H]1C)[C@H]2C(=O)C=C(C)C	2356347050	AERKAIVEEHWRCG-NBUAJEQHSA-N	432.582	4.482	30	1	IIEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CC[C@@H]2C=C[C@@H]3[C@H](O)C=CO[C@@H]3[C@H]2C1	2356529147	WCTBBJXLXOREDQ-RQZFPXAPSA-N	437.624	4.249	30	1	IIEF	
COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(OCc5ccccc5F)c4[C@]2(CCN3C)CC1=O	84687528	LKUHTGWXXHLPOR-ZTEVPRNISA-N	437.511	4.031	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(C(=O)NC2CCCCC2)[C@@]13C(=O)O	195033425	QLQVPQVVTMLDNE-RCSADNDPSA-N	427.585	4.360	30	1	IIEF	
C=CCOc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C=O)cc1OCC	587877457	LGSVJCWLPKEKLM-UHFFFAOYSA-N	446.330	4.480	30	1	IIEF	
C=CCNc1nc(N)c([C@]2(c3ccc([N+](=O)[O-])cc3)NCCc3c2sc(C)c3C)s1	963019488	HOVJHWAJNUEFSI-OAQYLSRUSA-N	441.582	4.347	30	1	IIEF	
CCOC(=O)CCCCCOc1ccc(Cl)cc1NC(=O)Nc1cnc(C#N)cn1	87612913	UMSJTLJUVVWWKE-UHFFFAOYSA-N	431.880	4.148	30	1	IIEF	
O=C(c1cccc(F)c1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccccc4)cc3[C@@H]21	95869368	WSXIZKFWEUHZCR-DNRSQYFGSA-N	426.491	4.215	30	1	IIEF	
C#CCN(Cc1nc2ccc(C(=N)N)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	587193857	UJEOZRGZBFSIJJ-UHFFFAOYSA-N	449.514	4.231	30	1	IIEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=C[C@H](CC)OC(=O)C(C)=CC)CC[C@@H]2[C@@H](O)[C@H]1O	2356743296	RBNZUDGNUIATAX-BBAXMPAESA-N	448.600	4.113	30	1	IIEF	
C=CCCCCCCCCCC[C@]1(O)C=C[C@H]2N(CCCCCNC(=N)N)CCCN21	2356844325	NTMHUADNBGQPCJ-ZCYQVOJMSA-N	433.685	4.319	30	1	IIEF	
CCc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc(C#N)cc2)[nH]c1=O	72178111	IEAATXBWLPYSSB-UHFFFAOYSA-N	444.560	4.132	30	1	IIEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/OC[C@@H]2CCCCO2)[C@]13C(=O)O	100992896	QOXACDYPUSFIJT-JQGFPWBCSA-N	443.584	4.483	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)N1	587761973	RPTGFXSYTPETBX-VQZRKKFQSA-N	438.341	4.098	30	1	IIEF	
COc1ccc2c(c1OC)[C@@](C#N)(c1ccccc1Cl)N(C(=O)c1ccccc1N)CC2	963156349	IDEKIUSLNIPWCM-RUZDIDTESA-N	447.922	4.405	30	1	IIEF	
C[C@H](NC(=O)C1(C#N)CC1)c1ccc(CN2Cc3ccc(OCC4CC4)cc3[C@@H](O)C2)cc1	1772580841	KWUBSPFMNQESJP-BVZFJXPGSA-N	445.563	4.006	30	1	IIEF	
CN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@@H]1C2=O	26468464	LLIPALBHLJKSHD-RUZDIDTESA-N	449.514	4.299	30	1	IIEF	
CN1[C@@H]2CC[C@@H]1[C@H](C(=O)OCCc1ccc(N=[N+]=[N-])cc1)[C@@H](OC(=O)c1ccccc1)C2	100645140	OAYDMTVHPKDZQE-CZYKHXBRSA-N	434.496	4.422	30	1	IIEF	
N#Cc1ccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c2c1	117686923	MYNSISSWZNWEKP-UHFFFAOYSA-N	438.539	4.119	30	1	IIEF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CCN(C[C@H]2CO2)C1	1857604623	NPMROHQFXQYASJ-RXVVDRJESA-N	427.508	4.118	30	1	IIEF	
CC(C)=CC(=O)c1cccc2c3c([nH]c12)C(C)(C)[C@@H]1C[C@@]24C[C@@H](C)CN2C[C@@]1(C3)NC4=O	2356353894	UEDWZMYNGYEVPL-QEPBFBFUSA-N	431.580	4.120	30	1	IIEF	
Cc1oc(-c2ccccc2)nc1CC/C(=N\O)c1ccc(C[C@@H]2SC(=O)NC2=O)cc1	29545565	KAVJVIDWPOYZEG-HOIQBIFOSA-N	435.505	4.355	30	1	IIEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(OCCCC)c(Br)cc3[nH]2)C1=O	587039112	PTXAVKNOAPDHJY-OAHLLOKOSA-N	438.347	4.297	30	1	IIEF	
N#Cc1nc(Cl)cc2nc(CSCC(=O)Nc3ccc(C(F)(F)F)cc3)[nH]c12	587114649	WAGCYDYUUCBSSX-UHFFFAOYSA-N	425.823	4.374	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(OC)c([C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1	587902146	LWKHRJQJJSCVCB-HXUWFJFHSA-N	445.899	4.407	30	1	IIEF	
CC(C)(C)NC(=O)[C@H](c1ccc(C#N)cc1)n1c(=O)c(-c2ccco2)nc2ccccc21	95569350	WVDGEVCIHZGGCG-QFIPXVFZSA-N	426.476	4.032	30	3	IIEF	
C=CCNC(=O)[C@H](N(C(=O)c1cccnc1)[C@H](C)c1ccccc1)C(Cl)(Cl)Cl	28953208	QEODWBSNZSDZTQ-PBHICJAKSA-N	440.758	4.326	30	1	IIEF	
Cn1cc2c(nc(/N=C(\O)c3ccccc3)n3nc(-c4ccc(Br)cc4)nc23)n1	49069470	HHGORBANVQEXRY-UHFFFAOYSA-N	448.284	4.077	30	1	IIEF	
C=CCn1nc(C(=O)NCc2ccccc2)cc1-c1sc(NC(=O)C(C)(C)C)nc1C	49784369	UZWYUWCKTSDHEH-UHFFFAOYSA-N	437.569	4.416	30	1	IIEF	
C=C(C)[C@H]1C/C=C(\C(=O)OC)CC[C@H]2O[C@]2(COC(=O)C(C)C)[C@@H](OC(=O)C=C(C)C)C1	238739679	JZFAOBCTHQALDL-AJHKEDQRSA-N	448.556	4.067	30	1	IIEF	
CC(C)(C)OC(=O)NCc1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587888964	UTJNZMBCJPABBD-UHFFFAOYSA-N	448.350	4.124	30	1	IIEF	
C=CCc1ccc(O)c(-c2cc(CC=C)cc(CN3CCC[C@H](NC(=O)C=C)C3)c2O)c1	1857746136	YDDPDMOEQHWRRA-QFIPXVFZSA-N	432.564	4.488	30	1	IIEF	
CO/N=C(/C)CCC(=O)OC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1	8035604	GWQPYXSZVOGASI-VOYKCCRSSA-N	439.508	4.485	30	1	IIEF	
CC(C)[C@@](C#N)(CCCN1CCN(CCOc2cccc(C#N)c2)CC1)c1ccccc1	22927277	SBYIZUIAZFGYBT-MHZLTWQESA-N	430.596	4.452	30	1	IIEF	
CCCCNC1CCN(C(=O)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)CC1	28462695	APLVXLXWHODIFB-VWLOTQADSA-N	429.605	4.282	30	1	IIEF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C	29404850	ZZPJZIYVIWPYFT-ICKPYGHWSA-N	432.651	4.473	30	1	IIEF	
COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)Nc1ccc(C#N)c2ccccc12)c1ccc(O)cc1	45337547	GAANZQPJNKYTBL-ZEQRLZLVSA-N	445.519	4.274	30	1	IIEF	
O=S(=O)(Nc1ccccn1)c1ccc(/N=C/c2c(O)[nH]c3ccc4ncsc4c23)cc1	100992764	CDNIYBIKHDLGMT-FOKLQQMPSA-N	449.517	4.430	30	1	IIEF	in-vivo
COc1cc(C(=O)O[C@H]2[C@H](C(C)C)[C@H](O)C/C(C)=C/CC[C@@]3(C)O[C@H]23)cc(OC)c1OC	238745140	QTRWEUHULNZCDY-CPDXMSCNSA-N	448.556	4.159	30	1	IIEF	
C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@]2(COC(=O)CCC)[C@@H](OC(=O)C=C(C)C)C1	2356539008	ZFKORIOLBGMRAA-VWEIPLKFSA-N	448.556	4.211	30	1	IIEF	
Cc1c(C(=O)NCc2ccccc2C(F)(F)F)sc(=O)n1Cc1ccccc1C#N	61902375	CKHSZODNRQUQPT-UHFFFAOYSA-N	431.439	4.087	30	3	IIEF	
CC1(C)C=Cc2c(O)c3c(c([C@@H](O)[C@@H]4OC4(C)C)c2O1)O[C@H](c1ccc(O)cc1)CC3=O	59776635	XEUUWHJBYVEMMA-YBVWCTEOSA-N	438.476	4.199	30	1	IIEF	
CCOC(=O)COc1ccc(C(=O)/C=C/c2cc(Br)c(O)cc2OC)cc1	71340837	GCPXGNBZYZDFDV-RMKNXTFCSA-N	435.270	4.001	30	1	IIEF	
O=C1CCCN1CCC/N=C/c1c(-c2ccccc2)nn(-c2nc3ccccc3s2)c1O	103540423	NYGWWTAUDTVYEQ-PCLIKHOPSA-N	445.548	4.286	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cc1	587919485	PCDFGYIKVPFONV-UHFFFAOYSA-N	441.892	4.247	30	1	IIEF	
Cc1cc(NC[C@@H](O)c2ccccc2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1	1772622686	ROSCENULAKUFNZ-WOJBJXKFSA-N	447.930	4.299	30	1	IIEF	
C[C@](O)(COc1ccccc1C(F)(F)F)C(=O)Nc1ccc(C#N)cc1C(F)(F)F	1857576040	PKWSPKXIMCWVQC-KRWDZBQOSA-N	432.320	4.364	30	1	IIEF	
C=C(C)[C@H](O)CC[C@]1(C)CC=C(COC)C(=O)[C@@H](CC(C)=O)[C@H]1C=COC(=O)C=C(C)C	2356619355	CZICNTPMRXWHHG-JTKRFKOTSA-N	446.584	4.490	30	1	IIEF	
C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C[C@@H](C)CCC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356744264	PTFNSBGUGCYQFN-DQNJCAICSA-N	435.608	4.485	30	1	IIEF	
CCCC[C@H](C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1	28456884	DGHWUYQHCWDSCX-KRWDZBQOSA-N	440.525	4.149	30	1	IIEF	
Cc1ccc2nc(/N=C3\C(=O)N(CN(C)C)c4cccc(Br)c43)sc2c1	45389921	KMLLCINGEAKGIX-XLNRJJMWSA-N	429.343	4.354	30	1	IIEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@H](C)OC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)[C@@H]3C[C@H]12	103221884	WFVCGIOQUSAHNZ-HIONMQEVSA-N	425.481	4.464	30	1	IIEF	
CC(C)Oc1ccc([C@]2(CC#N)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1	962624462	CMRFKCRWCGKYQX-CTNGQTDRSA-N	434.414	4.129	30	1	IIEF	
N#CC(Cc1ccccc1C(F)(F)F)(Cc1ccccc1C(F)(F)F)C(=O)NCCN	1857555336	DDZHJXWXAKFJTE-UHFFFAOYSA-N	443.391	4.094	30	1	IIEF	
CC[C@H](C)C(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)C(=O)CC[C@H]2O[C@]21C	2356566984	BVRLIAHAPALMLE-GZYOUROGSA-N	446.540	4.395	30	1	IIEF	
N#Cc1ccc2c(c1)CN(CCC1CCC(NC(=O)c3cc4cnccc4[nH]3)CC1)CC2	45229294	XCRGSKYMIHQZQI-UHFFFAOYSA-N	427.552	4.172	30	1	IIEF	
O=C1CCCC2=C1[C@H](c1cnccc1C(F)(F)F)N=C(Nc1nc3ccccc3o1)N2	139362913	XNGQZAWTVZJLTC-SFHVURJKSA-N	427.386	4.361	30	1	IIEF	
C=C1C=CN2C=C(c3cccc(C#CCNC(=O)Cc4ccc(Cl)cc4Cl)c3)NC2=N1	587881765	AFAGSUAVZDGVAL-UHFFFAOYSA-N	449.341	4.304	30	1	IIEF	
Nc1ccccc1Sc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587896010	JMXHFWWSIPZMNN-UHFFFAOYSA-N	443.359	4.227	30	1	IIEF	
COC(=O)/C=C\c1cnc(C#Cc2cc(Cl)ccc2OC)c(NC(=O)C(C)(C)C)c1	587910897	XXCFBJDSYATZBW-WDZFZDKYSA-N	426.900	4.314	30	1	IIEF	
C=CC[C@H](C[C@H]1c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12)NC(=O)OC(C)(C)C	962660335	GYJPAGAJCQCYKT-KNOQFWTLSA-N	439.556	4.234	30	1	IIEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@]12Cc1c(O)cc(COC(C)=O)c(C=O)c1O2	2356334923	PNBXBCWKUQPMIY-YENTXNKWSA-N	428.525	4.095	30	1	IIEF	
O=C(C1CCCCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21	95877461	YCWOLKZYEKUTGG-ZSQFBXSQSA-N	432.539	4.482	30	1	IIEF	
COC1CCC2(CC1)Cc1ccc(-c3cc(C#N)cs3)cc1[C@@]21N=C(N)N(C(C)C)C1=O	169700463	DWCVWSFFWKCMJN-GATLKJJBSA-N	448.592	4.179	30	1	IIEF	
CC(C)(C)N[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@@H](C#N)C1	222979696	CTCLZJBQEXPBJZ-RPVQJOFSSA-N	448.493	4.366	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cn(C)nc2-c2ccc(C#N)cc2)N1	587765264	SAJWAHMNHAUZQY-QKVFXAPYSA-N	425.305	4.484	30	1	IIEF	
COc1ccc(Oc2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1	587887425	NAELCFSDMLGSFJ-UHFFFAOYSA-N	442.302	4.295	30	1	IIEF	
CCN1C(=O)/C(=C2\Sc3ccccc3N2C)[S+]=C1C=C1Oc2ccccc2N1CC	1857535702	CFBPIPJADXXVRO-APCRUHCMSA-N	436.582	4.233	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)C(=O)OCc2ccccn2)[C@@H]1CCC1=CCOC1=O	1857764878	CJPQFNDPITVMLI-KWLALQDESA-N	439.552	4.138	30	1	IIEF	
CO[C@]1(CC=C(C)C)C(=O)[C@@](O)(C(=O)C=Cc2ccccc2)C(=O)C(CC=C(C)C)=C1O	2356532495	YUMQTFFNTQBOGJ-IZZNHLLZSA-N	438.520	4.062	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1C	13483061	KZQOYWLHGVKXBW-GNSUPJDDSA-N	437.536	4.094	30	1	IIEF	
CCCCCCC[C@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1	34801712	AIYJHCBHVDDOHF-YADHBBJMSA-N	448.673	4.352	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1N(C)C(=O)C(C)(C)C	587885599	PXSBNOHRDKNZNW-UHFFFAOYSA-N	446.378	4.416	30	1	IIEF	
COc1cc(C#N)c(OC)n1-c1c(Br)cc(Br)c(Cl)c1C#N	587934215	DVDNICQDPLPOKB-UHFFFAOYSA-N	445.498	4.416	30	1	IIEF	
N#Cc1cccc(C(=O)Nc2cccc3c2CC[C@H]3N2CCN(C(=O)C3CCCC3)CC2)c1	1857541464	YYMICDVHCXFIBG-RUZDIDTESA-N	442.563	4.132	30	1	IIEF	
N#Cc1ccc(OCCCN2CCC([C@](O)(C3CCCC3)[C@@H]3CCCCN3)CC2)cc1	223008213	LTAPSQXEAMMRAL-IZZNHLLZSA-N	425.617	4.103	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)([C@@H]2CCN2C(=O)OC(C)(C)C)N1	587759898	IFKXPNUTUBEDEI-GIJMVEMTSA-N	438.341	4.241	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)Cc2ccoc2C(=O)O)cc1	587917298	GSCOESMGOBDVGG-UHFFFAOYSA-N	430.865	4.014	30	1	IIEF	
COc1cc(/C=C/C(=O)c2ccccc2OC)ccc1OCCCN1C[C@H](C)O[C@H](C)C1	1772627471	QUGACEDDVWEABX-TWUKCEHSSA-N	439.552	4.478	30	1	IIEF	
COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1OC	28091710	OCBZLMNNBYZTON-CLCOLTQESA-N	446.455	4.396	30	1	IIEF	
Cc1ncnc(-c2ccc(Cl)c(C(=O)N3CCCCC3)c2)c1C#Cc1ccc(N)nc1	148560149	OCOYKCIBRDWTBL-UHFFFAOYSA-N	431.927	4.109	30	1	IIEF	
O=Cc1scc(Br)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896343	LKCMHEFLGZJKTQ-UHFFFAOYSA-N	431.138	4.340	30	1	IIEF	
CC(C)NS(=O)(=O)c1ccc(-c2c(C#N)c3ccc(OC(F)F)cc3n2C(C)C)nc1	96907044	XWLICJULIURUGH-UHFFFAOYSA-N	448.495	4.444	30	1	IIEF	
Cc1cc(C)cc(NC2=C(N(C)S(=O)(=O)c3ccccc3)C(=O)c3ccccc3C2=O)c1	169334587	XLJVKTMGPXLBLZ-UHFFFAOYSA-N	446.528	4.327	30	1	IIEF	
CCC(=O)[C@H](C#N)C(=O)Nc1ccc(-c2cccc(OC(F)(F)F)c2)c(C(=O)OC)c1	169725505	FQHWDEKAZOKRKF-KRWDZBQOSA-N	434.370	4.096	30	1	IIEF	
COC(=O)[C@@H]1[C@@H]2C=C[C@H](CC2)[C@@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	195319871	RJLHDHQCZVMFRU-YXPKMTABSA-N	444.535	4.323	30	1	IIEF	
Nc1ncc(Cc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)s1	587898882	OECXLDOWQNZTQV-UHFFFAOYSA-N	430.360	4.333	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C=C(C)C)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)C=C(C)C	2356428975	FFNBELJIFWAQPN-ZTYPECNKSA-N	430.541	4.401	30	1	IIEF	
CC(=O)C=Cc1c(CO)cc(O)c2c1O[C@]1(C2)[C@H](C)CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]21C	2356538220	WHSVMLKIVYFFBS-NPTYHGSQSA-N	428.569	4.394	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H](OC(=O)C(C)=CC)CC[C@H]1C)[C@H]2OC(=O)CC(C)C	2356600129	BCKMCHMSWVUZES-CGPZZGQMSA-N	432.557	4.378	30	1	IIEF	
COc1ccc(NC(=O)Nc2cccc(-c3c(C#N)c(N)nc4c3C(=O)CCC4)c2)cc1	28871996	KNCOXLXRAAEOGY-UHFFFAOYSA-N	427.464	4.374	30	1	IIEF	
COc1cc(OC)c(C(=O)/C=C/c2cc(Br)c(OC)c(OC)c2)cc1OC	29314492	AJSLHXLYVCPHBJ-VOTSOKGWSA-N	437.286	4.388	30	1	IIEF	
CC(C)C[C@H](NC(=O)[C@@H](CC(=O)NO)C1CCCCC1)c1nc(-c2ccccc2)c[nH]1	29344708	FVGUURIXHJHLQF-PMACEKPBSA-N	426.561	4.372	30	1	IIEF	
C=CCCCO/N=C1/C(=O)N(Cc2nc3ccccc3n2CCCOC)c2ccccc21	43020920	NBWCNJJJTJXFPK-SOYKGTTHSA-N	432.524	4.307	30	1	IIEF	
COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@@H](CO)N3)cc1	95877730	FSPIPRLFXIWPAW-XSBVVTFOSA-N	444.575	4.351	30	1	IIEF	
N#Cc1ccc(Cl)c(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)c1	473194926	WZCFLWIPNSGTOT-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(=O)c3ccc(OC)cc3)[C@H]12	473247195	BCWBCZHJVZRWTM-QUFNARAZSA-N	442.508	4.018	30	1	IIEF	
Cc1cccc(-c2ccc(/C=C/[C@H]3[C@H](C)C(F)(F)C[C@@]4(N)C(=O)O[C@H](C)[C@@H]34)nc2)c1C#N	1772600822	INBOATDRTJMIJE-LPMNVVFPSA-N	437.490	4.492	30	1	IIEF	
COc1c(C#N)ccc2[nH]c(-c3nc4n(n3)CCO[C@H]4c3ccccc3C(F)(F)F)cc12	1857548046	NFZWXCQYERVPEI-IBGZPJMESA-N	439.397	4.445	30	1	IIEF	
Cc1cc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)no1	1857570186	MGKDQLOPGSOSJX-UHFFFAOYSA-N	438.434	4.433	30	1	IIEF	
C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(C)cc2)nn1	1857757544	BLLSGMYPXKEJTB-LKSLQULUSA-N	441.531	4.189	30	1	IIEF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@]45O[C@@]5(C)OC(C)=O)[C@@H]3C[C@@H]3O[C@@]32C1	2356744847	MGAZFFQYKGEHGK-UTINWHSSSA-N	446.584	4.386	30	1	IIEF	
C=CC(C)(C)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1	587954596	BKUAZUBZRPGHHR-UHFFFAOYSA-N	431.584	4.069	30	1	IIEF	
CCOC(=O)[C@@]1(CCCC#N)c2ccc3c(c2CCN1C(=O)OC(C)(C)C)NCCC3	961777220	OHOUFYWFHKVMDX-XMMPIXPASA-N	427.545	4.290	30	1	IIEF	
N=C1CCC(F)(F)[C@](c2cc(NC(=O)c3cnc(C(F)F)cn3)ccc2F)(C(F)F)N1	1772618140	ISIOLQNTVCENIT-SFHVURJKSA-N	449.330	4.262	30	1	IIEF	
CCN1C(C)=C(C(=O)OC)[C@H](c2cccc(C(F)(F)F)c2)N/C1=N\CCc1ccccn1	36379162	IUZHZFIONXEVNK-FQEVSTJZSA-N	446.473	4.112	30	3	IIEF	
CCN(CC)C(=O)c1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN23)cc1	28346058	NBWCLRVVIODTDE-UHFFFAOYSA-N	432.520	4.387	30	1	IIEF	
CC1=CC(=O)C(C)=C(CCC(C)(C)COc2ccc(C[C@@H]3SC(=O)NC3=O)cc2)C1=O	84403305	FZZHAEBWLMVRHU-FQEVSTJZSA-N	441.549	4.181	30	1	IIEF	
CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@@H]2CCCO[C@@H]2C1(C)C	587240804	XCMPLABXCDEHCL-DBLBYYFGSA-N	431.924	4.038	30	1	IIEF	
C[C@@H]1CC[C@@H]2N(C1)C[C@H]1[C@H](CC[C@@H]3[C@H]1C[C@@H]1[C@@H]3CC(=NO)[C@@H]3C[C@H](O)CC[C@@]31C)[C@]2(C)O	2356711350	UVCZBQKGSYAGJD-NELKAJARSA-N	444.660	4.147	30	1	IIEF	
N#Cc1cccc(-c2ccc(-c3ccc(OCc4ccccc4)cc3)n2CC(=O)N=C(N)N)c1	29039798	ATTWHFXGXQKJOZ-UHFFFAOYSA-N	449.514	4.073	30	1	IIEF	
C=CCOC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C	40762234	QCUHVOOYKOXPNN-RKFNIUNESA-N	444.524	4.030	30	1	IIEF	
CCCC1=C(O[C@@]2(CCC)C(=O)C(=O)C3=C(CCCC3)C2=O)C(=O)C2=C(CCCC2)C1=O	66065906	FRQWJNQRFLUIDW-AREMUKBSSA-N	438.520	4.210	30	1	IIEF	
CC(=O)N(Cc1ccc(Oc2ccc(C#N)cc2)cc1)C(=O)c1cc(OC(C)C)nn1C	103280434	IPHDAWIGSBVWSD-UHFFFAOYSA-N	432.480	4.060	30	1	IIEF	
CCCCC/C=C\C[C@@]1(OC(C)=O)C=CC(=O)/C1=C/C=C/[C@H](CCC(=O)OC)OC(C)=O	137803825	QXSYLWTUKSQQCP-BSQTWUOMSA-N	446.540	4.321	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCN(C(=O)OC(C)(C)C)C[C@@H]2C#N)N1	587758241	COSILLLFGWSZNF-TUXXCZFBSA-N	438.341	4.098	30	1	IIEF	
Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc([N+](=O)[O-])cc1C(F)(F)F	587892762	MNHYDDUXRVZROO-UHFFFAOYSA-N	446.212	4.213	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(N2CCCS2(=O)=O)c(C(F)(F)F)c1	587913748	FSJOTVFLMFLLRZ-UHFFFAOYSA-N	429.847	4.307	30	1	IIEF	
C=C1C[C@H](OC(=O)C2=C(C)OC2)[C@H](C(C)C)[C@@H]2[C@@H]1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(C)=O	2356627126	WYABLCZFBNCHMK-SICDYIMMSA-N	430.541	4.154	30	1	IIEF	
CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H](N)Cc1ncc[nH]1	43834310	WPEJEBHKZBUOOO-VXKWHMMOSA-N	447.668	4.088	30	1	IIEF	
C=C(C)[C@H]1C/C=C(\C(=O)OC)CC[C@H]2O[C@]2(COC(=O)CCC)[C@@H](OC(=O)C=C(C)C)C1	238745266	ZFKORIOLBGMRAA-BNGFWFQGSA-N	448.556	4.211	30	1	IIEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1N	587877721	SQPTUPXMZKVPMB-UHFFFAOYSA-N	442.140	4.057	30	1	IIEF	
O=Cc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882986	QLOBWQMBXJTUSS-UHFFFAOYSA-N	425.109	4.279	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(-c2ccccc2)nc2cccnn12	587890409	FPOKRCISCMGFKL-UHFFFAOYSA-N	435.314	4.414	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	2356706166	VOKBOMKQXKLQSI-YABUPPFZSA-N	438.520	4.198	30	1	IIEF	
CC(C)CC=C[C@@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356760961	VRJOPOAHNDVYID-ZVQBJJITSA-N	428.613	4.207	30	1	IIEF	
COC1=C[C@H](C(=O)NC2CCN(Cc3ccccc3)CC2)[C@@H](C)[C@H](c2ccccc2)CC1=O	38142258	FRUIFADQDPPQBP-AMDXRBSFSA-N	446.591	4.306	30	3	IIEF	
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C	29404852	ZZPJZIYVIWPYFT-HROMYWEYSA-N	432.651	4.473	30	1	IIEF	
CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC3(C#N)CC3)cc21	1857608427	QBQJUYYWBWJMRC-UHFFFAOYSA-N	436.515	4.126	30	1	IIEF	
CCN(C)c1ncc(C(=O)NCc2ccccc2C(F)(F)F)c(-c2ccc(C#N)cc2)n1	82154579	QAIPZEWKCKSKOQ-UHFFFAOYSA-N	439.441	4.420	30	1	IIEF	
CC(C)=CCC1=C(OC(=O)C(C)C)C(=O)C2=C(C1=O)[C@@H]1C[C@@](C)(CC[C@@H]1C(C)(C)O)O2	95911368	JTTNQUCEWDQPMF-LEHBWIKQSA-N	430.541	4.178	30	1	IIEF	biogenic,in-vitro
CN1[C@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc(N=[N+]=[N-])cc1)[C@@H](OC(=O)c1ccccc1)C2	100646708	OAYDMTVHPKDZQE-MYGLTJDJSA-N	434.496	4.422	30	1	IIEF	
N#Cc1cc(Br)c2[nH]c(-c3cnc(N)nc3-c3ccccc3Cl)nc2c1	587060879	PXBSDEYWTJUBIM-UHFFFAOYSA-N	425.677	4.557	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccco3)OC(=O)[C@H]3O[C@@]321	2356573294	IOKOUNZOTKHZGX-VGLZHILUSA-N	438.520	4.198	30	1	IIEF	
CC=C(C)C(=O)OCC(C)=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@@]2(C)[C@H]1C	2356618282	LWOXPQKGXBGCAZ-ILNWASDLSA-N	432.557	4.076	30	1	IIEF	
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)N2CCOCC2)cc1	73312605	JJIMFZACOOJEFI-UHFFFAOYSA-N	436.899	4.279	30	1	IIEF	
C#CCN1C(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(Br)ccc21	587497116	KDCRCDKHKZOEQQ-QHCPKHFHSA-N	436.305	4.168	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)C1(CCOCC1)C2	587885030	WYNKHYRINQZNEQ-UHFFFAOYSA-N	442.342	4.239	30	1	IIEF	
Cc1cc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc([N+](=O)[O-])c2cn1	587889014	TVPSBJLIEIALPO-UHFFFAOYSA-N	428.275	4.469	30	1	IIEF	
CCc1nn(Cc2ccc(-c3nc4ccc(C#N)cc4[nH]3)cc2F)c(CC)c1CC(=O)O	1772656349	VJAPSHKYDLKWLA-UHFFFAOYSA-N	431.471	4.237	30	1	IIEF	
COC(=O)[C@H](Cc1ccc(C#Cc2cc(Cl)ccc2OC)cc1)NC(=O)OC(C)(C)C	587905781	HWISLNMOMNDMCJ-FQEVSTJZSA-N	443.927	4.357	30	1	IIEF	
Cc1csc(-c2nc(C(=O)N[C@@H](C)c3ccc(C(=O)NO)cc3)c(C3CC3)s2)n1	1857614356	FHCSDOYZPKUSSD-NSHDSACASA-N	428.539	4.062	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)cc2oc3cc(OC)c(OC)c(CC=C(C)C)c3c(=O)c2c1O	14727647	WLIFKNBFUXEMLY-INIZCTEOSA-N	440.492	4.363	30	1	IIEF	endogenous,in-man
N#CCCN(CCC#N)C(=O)c1cnc(NCCc2ccc(Cl)cc2)nc1-c1ccco1	82142592	YBSNVSQNGGAYRH-UHFFFAOYSA-N	448.914	4.314	30	1	IIEF	
CCc1cc(C(=O)N(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(=O)C2CC2)n(C)n1	103175103	UREOVPGRTFOGCV-UHFFFAOYSA-N	428.492	4.225	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCCC=O)(CNC(=O)OC(C)(C)C)N1	587754859	LJUGAKHXVQUZFG-RNODOKPDSA-N	443.357	4.212	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Cl)c(C(=O)O)c1Cl	587888930	DOTTVSHRXYHLNQ-UHFFFAOYSA-N	432.090	4.104	30	1	IIEF	
C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(CO)CC1(F)F	1772600369	AAVXEGLARHDOAX-MIYBSIDFSA-N	438.474	4.465	30	1	IIEF	
Cc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)cc(Cl)c1O	1857551614	FIIXEJVLUAMMRD-IFRROFPPSA-N	427.085	4.362	30	1	IIEF	
COc1cc(-c2cc(-c3ccc(Br)cc3)[nH]c(=O)c2C#N)cc(OC)c1OC	5929574	AONMVVOUNDYJSH-UHFFFAOYSA-N	441.281	4.369	30	1	IIEF	
N#Cc1ccc2c(c1)c(C1=CCN([C@@H]3Cc4cccc5cccc3c45)CC1)cn2C[C@H](O)CN	36222047	CTZWWIABADGLMN-QDPGVEIFSA-N	448.570	4.372	30	1	IIEF	
Cc1cccc(C(=O)Nc2ccnc(N(C)CCCN(C)Cc3cccc(C#N)c3)c2)c1	45167521	QRKJQZCIOREQIN-UHFFFAOYSA-N	427.552	4.472	30	1	IIEF	
COc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1-c1c(Br)cnn1C	45391782	SXWCGHMZZQORDP-UHFFFAOYSA-N	426.274	4.374	30	1	IIEF	
CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)c1nccs1)C(=O)NC1(C#N)CC1	82110479	QIYDAZFLZBQJIM-IRXDYDNUSA-N	447.402	4.172	30	1	IIEF	
C=C(C)/C=C\C(=C)S(=O)(=O)N[C@H](/C(=C/c1ccco1)[N+](=O)[O-])c1ccc(OC)cc1	84757037	FYGDPWWCZSDJES-PLWWCESSSA-N	430.482	4.213	30	1	IIEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@@]2([C@H]1CCC[C@H]([C@H](O)CCO)C1)[C@@H](N)C=O	85544879	RKXVNMIVGZEWHM-DVZBGLFQSA-N	443.672	4.477	30	1	IIEF	biogenic,in-vitro
CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@]21CCc2c(F)cccc2C1	140457617	CWXKTVRWUFSCCA-KAYWLYCHSA-N	438.506	4.440	30	1	IIEF	
CCc1ncnc(-c2ccc(C(=O)N3CCCCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1	148587460	AYBCLTUZHMNRNR-UHFFFAOYSA-N	445.954	4.363	30	1	IIEF	
COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2cccc3ccccc23)cc1	169712361	ZRKZEAJOHDNFQG-QHCPKHFHSA-N	429.472	4.154	30	1	IIEF	
CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2cc(C#N)c(C#N)cc2[nH]1	587140486	HDRQSPZSRGCUKK-IBGZPJMESA-N	445.907	4.164	30	1	IIEF	
Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(C#N)cc1)CCN(Cc1ccccc1)C3	653757827	JRUVFZRVEBRJJB-MZJWZYIUSA-N	439.544	4.079	30	1	IIEF	
CC1=C(C(=O)OCC(C)C)[C@@H](c2cc([N+](=O)[O-])ccc2O)C2=C(CC(C)(C)CC2=O)N1	1857629973	ISCMLHMFTLNODM-HXUWFJFHSA-N	428.485	4.104	30	1	IIEF	
C=C1C(=CC=C2CCC[C@]3(C)[C@@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@](C)(O)C(=O)O2)C[C@@H](O)C[C@@H]1O	2356309615	WMYIVSWWSRCZFA-QWOLWCEJSA-N	444.612	4.220	30	1	IIEF	
N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3cccc(F)c3F)CC2)cc1	72185164	UTFMUFSYZYTQRD-XMMPIXPASA-N	432.474	4.215	30	1	IIEF	
N#Cc1sc2[nH]nc(N3CCC(COCCN4CCCC4)CC3)c2c1-c1ccccc1	147555994	PAPBPXDRAWLMHG-UHFFFAOYSA-N	435.597	4.492	30	1	IIEF	
N#Cc1cc(Cl)ccc1N1CCc2ncnc(NCc3ccc4nccnc4c3)c2C1	148485449	OYIXTVJLUHMRDZ-UHFFFAOYSA-N	427.899	4.120	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCC=O)([C@H](C)NC(=O)OC(C)(C)C)N1	587750243	SBFVHPSVPTXHKP-KQHSUYLTSA-N	443.357	4.210	30	1	IIEF	
COc1ccc2c(c1OC)[C@@](CC(=O)C(F)(F)F)(C(F)(F)C(F)(F)F)N(C)[C@H](C)C2	962630553	NNJNHNFVPYUBHA-PSLIRLAXSA-N	449.338	4.495	30	1	IIEF	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C(=O)OC)c2)cc1	1857608125	ZGSSBYCXSLTZNR-NTEUORMPSA-N	429.538	4.180	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccco3)OC(=O)[C@@H]3O[C@@]321	2356573293	IOKOUNZOTKHZGX-VAGZTMIGSA-N	438.520	4.198	30	1	IIEF	
N#Cc1ccc(Cn2cncc2CN[C@H]2Cc3ccccc3CN(c3ccccc3)C2=O)cc1	3945451	DZJIZUHWPKFMQZ-MHZLTWQESA-N	447.542	4.051	30	1	IIEF	
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@@H](O)[C@H]1O	95617981	HVUMOYIDDBPOLL-CBJLPSGESA-N	430.626	4.273	30	1	IIEF	in-man
CCN(C1CCC1)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1	473170827	QWGPEUGTIHWTCB-VMRPVKRXSA-N	440.979	4.487	30	1	IIEF	
CCOC(=O)[C@]1([C@H](C#N)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587332925	FAHWVUAOVRBMMB-VIICAESSSA-N	445.446	4.499	30	1	IIEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1N1CCCCCC1	587887552	RODVSWZWZBFARN-UHFFFAOYSA-N	431.367	4.061	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)c(C(F)(F)F)c1	587893262	XXHMEKPKDKDFAU-UHFFFAOYSA-N	430.209	4.421	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O[C@@H](C(=O)OCC)c1ccccc1)/C(C)=C/CC[C@@]1(C)O[C@@H]21	653913916	SIJOMZBSBXQMFT-ADVIBBHKSA-N	426.509	4.062	30	1	IIEF	
Cc1cc(OCCCCN2CCN(c3ccccc3C#N)CC2)c2c(C)cc(=O)oc2c1	1857652577	XNBPTRUHXCCIDW-UHFFFAOYSA-N	431.536	4.263	30	1	IIEF	
CC1(C)C(=O)C=C[C@@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)C(=O)C[C@@H]12	3472279	PMISPNORJONCHB-ZURQZEFRSA-N	438.520	4.198	30	1	IIEF	
COCc1ccccc1C#CC#Cc1cc(CN(C)C)sc1[C@@H](O)C#CC#CC(C)(C)C	40424385	XPPGKHJOLWRBEN-SANMLTNESA-N	443.612	4.446	30	1	IIEF	
N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3cc(F)ccn3)cc2C#N)cc1Cl	473194960	YIYVPDPOGMCRJS-UHFFFAOYSA-N	428.832	4.211	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1[nH]nc2ccc(Br)cc12	587890407	FMXWATINEMONTC-UHFFFAOYSA-N	437.124	4.343	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)O)sc1Br	587897019	SRRHDKWTDSDMNM-UHFFFAOYSA-N	447.137	4.226	30	1	IIEF	
CC1(C)OB(c2ccc3c(c2)[C@@]2(C=CO3)c3c(F)cccc3C[C@H]3CCCN32)OC1(C)C	963097094	FHWISBHFOVRHTJ-BCHFMIIMSA-N	433.332	4.295	30	1	IIEF	
C=C[C@@]1(c2ccc(OC)cc2)c2c(ccc(OC)c2OC)CCN1C(=O)c1ccccc1N	963143765	URWVFUATDKNQCE-HHHXNRCGSA-N	444.531	4.423	30	1	IIEF	
CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc3nc(-c4ccc(C#N)cc4)nn3c2)cc1	1772572198	RBQKELFVIZDWRC-QFIPXVFZSA-N	436.471	4.429	30	1	IIEF	
COc1ccc(C(=O)/C=C/c2ccc(OCCCN3C[C@H](C)O[C@@H](C)C3)c(OC)c2)cc1	1772612272	XWLRUOAWOQYIMG-QLUMUMCBSA-N	439.552	4.478	30	1	IIEF	
C=C(C)[C@H](O)CC[C@]1(C)CC=C(COC)C(=O)[C@H](CC(C)=O)[C@@H]1C=COC(=O)C=C(C)C	2356619356	CZICNTPMRXWHHG-VUMQFKOGSA-N	446.584	4.490	30	1	IIEF	
C=CCN(CC=C)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2Br)n1	13794569	LLMLSOQJGYIJIR-UHFFFAOYSA-N	431.382	4.345	30	1	IIEF	
CCCCCCOC[C@@]12C[C@@H]3[C@H](C)[C@@H](O)C[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	27085674	KPSOPKVMQZAVMV-LJIASSQSSA-N	432.601	4.479	30	1	IIEF	
CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)Sc1cc(Cl)c(C)cc1S(N)(=O)=O	40576130	ZBLAAHDPBNVTSV-SILNSSARSA-N	428.923	4.132	30	1	IIEF	
CC1=C(NCCCC/N=C2/C(=O)c3ccccc3C(O)=C2C)C(=O)c2ccccc2C1=O	100872224	PQOOYJKKKSOKJW-XAYXJRQQSA-N	428.488	4.336	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(/C=N/OC[C@@H]2CCCCO2)[C@]13C(=O)O	100992906	QOXACDYPUSFIJT-VRMYUUNSSA-N	443.584	4.483	30	1	IIEF	
N#C[C@@H]1C[C@@H](NC2CCC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1	222981555	RSMSSGXNEUHMET-SOVGHPHASA-N	446.477	4.120	30	1	IIEF	
CC(C)(C)OC(=O)N[C@]1(c2nc3cc(Cl)nc(C#N)c3[nH]2)[C@H]2CCCO[C@@H]2C1(C)C	587240807	XCMPLABXCDEHCL-VQDICGIKSA-N	431.924	4.038	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)cccc1[N+](=O)[O-]	587880334	XDNBTMXARSEHAS-UHFFFAOYSA-N	442.096	4.375	30	1	IIEF	
N#CCCC[C@@]1(c2ccc(I)cc2)NCCc2nc3ccccn3c21	962980138	BVGICTIILBLWJZ-FQEVSTJZSA-N	442.304	4.022	30	1	IIEF	
CCC=CCC=CC[C@@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@@H](CCC(=O)OC)OC(C)=O	2356457598	VNMUCAJMMSZIGB-SQJMNOBHSA-N	444.524	4.097	30	1	IIEF	
C[C@H]1C[C@H](C)CN(c2ncc(C(=O)N(CCC#N)CCC#N)c(-c3ccc(F)cc3)n2)C1	82139737	XGGQTFGSHCJYRL-ROUUACIJSA-N	434.519	4.035	30	1	IIEF	
O=C1CCCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(CCCCS1(=O)=O)N2	103303517	VVARWESPYAHNMQ-QGZVFWFLSA-N	440.334	4.092	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)ccc1C(=O)O	587878672	OQJYTWHAYMVOKU-UHFFFAOYSA-N	441.108	4.165	30	1	IIEF	
C=CCS[C@@H]1C[C@@H](c2ccccc2F)N(S(=O)(=O)c2ccc(C)cc2)C[C@H]1C(=O)O	1857575425	BNJCSDUMBSDUFE-HLAWJBBLSA-N	449.569	4.258	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)[C@H](O)CC[C@H]2O[C@@]21C	2356435473	DJMIMWXAZOSZSO-JFKKYJABSA-N	446.540	4.107	30	1	IIEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)[C@H](OC(=O)C=C[C@H](CC)OC(=O)C(C)=CC)CC[C@@H]2[C@@H](O)[C@@H]1O	2356743295	RBNZUDGNUIATAX-AXTKGPNXSA-N	448.600	4.113	30	1	IIEF	
C=C(C)C/N=c1\cc[nH]c2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12	71295185	VSZGTFORDITXDC-UHFFFAOYSA-N	427.327	4.168	30	1	IIEF	
CC[C@@H](C)NC(=O)c1cnc(NCCc2ccc(OC)cc2)nc1-c1ccc(C#N)cc1	82159839	QBXNYSGXQNCOST-QGZVFWFLSA-N	429.524	4.207	30	1	IIEF	
CC1(C)OC(c2ccc(S(C)(=O)=O)c(F)c2)=C(c2ccc(C(F)(F)F)cc2)C1=O	138267872	FUOYQZSWJUMMPY-UHFFFAOYSA-N	428.403	4.494	30	1	IIEF	
CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1CC21CCc2ccccc2CC1	169700353	QKBGVPVPQUKGNV-GDLZYMKVSA-N	446.554	4.329	30	1	IIEF	
C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21	205671028	VVRFXPZHQHNJQY-DXTOOMICSA-N	438.640	4.334	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc3ccccc3c2)c2ccccc2c1=O	473121291	GVHRHELDLQOPCK-OYKKKHCWSA-N	427.456	4.391	30	1	IIEF	
CC(C)(C)OC(=O)N1CC[C@@H]1[C@@]1(CC#N)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587583890	VOLKZNHKWXTIES-YDIMBITNSA-N	436.464	4.016	30	1	IIEF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(CC(C)(C)C)c(C#N)c2c1	587621730	YQSSRVFDGLNRPN-UHFFFAOYSA-N	442.497	4.346	30	1	IIEF	
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Br	587878258	UQDTYIXLWMHEQC-UHFFFAOYSA-N	425.109	4.279	30	1	IIEF	
COc1ccc(Nc2ncnc3c2[C@@H](c2ccc(O)c(OC)c2)C2=C(CCCC2=O)O3)cc1	1772603618	BYNTWHXLRICLPC-NRFANRHFSA-N	445.475	4.474	30	1	IIEF	
CC(C)[C@](C#N)(CCCN1CCN(CCOc2ccc(C#N)cc2)CC1)c1ccccc1	22927280	AIUHTXFROGPELY-HHHXNRCGSA-N	430.596	4.452	30	1	IIEF	
CC(Cl)(Cl)[C@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/C#N)Nc1ccccc1F	28866361	LMCBQWWZXUAFOK-MRXNPFEDSA-N	442.709	4.268	30	1	IIEF	
Cc1c(-c2nc3cc(C#N)cc(Br)c3[nH]2)nnn1Cc1ccc(Cl)cc1	587073070	AOZACJIPNKPPGS-UHFFFAOYSA-N	427.693	4.466	30	1	IIEF	
CCOC(=O)C[C@]1(c2cccc(C#N)c2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587730639	HBZLFLYPLULNIU-YEJXKQKISA-N	431.305	4.191	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(OC(F)(F)F)cc(C(=O)O)c1	587891746	NBERSQGMKYSMDN-UHFFFAOYSA-N	446.208	4.301	30	1	IIEF	
Nc1cc(C(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]	587892157	AEMRZKFOOZHMCV-UHFFFAOYSA-N	446.212	4.213	30	1	IIEF	
COc1cc2c(cc1OC)[C@](CC#N)(c1ccccc1)N(C(=O)c1ccccc1N)CC2	963157283	KGVANJRTYVBQNX-SANMLTNESA-N	427.504	4.142	30	1	IIEF	
C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C[C@@H](C)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356584738	QPGWFFXHPZTAJK-DQNJCAICSA-N	433.592	4.261	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	2356706165	VOKBOMKQXKLQSI-NDFREMRTSA-N	438.520	4.198	30	1	IIEF	
CC1=C([C@H](C)[C@@H]2NC[C@H](C)C[C@@H]2O)CC[C@H]2C3=C(C(=O)[C@H]12)[C@]1(C)CC[C@H](O)CC1=CC3	4008413	JEOLXONPOHXANX-DYZWALJZSA-N	425.613	4.085	30	1	IIEF	
N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccccc3C(=O)O)C2=S)cc1C(F)(F)F	49045574	NWAAANYCGZKFKD-UHFFFAOYSA-N	445.422	4.336	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)c(C)n1	587881750	ZMPDSLRCSXEOTG-UHFFFAOYSA-N	426.141	4.478	30	1	IIEF	
CCOC(=O)CCCCC[C@@]1(c2ccc(C#N)cc2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962901729	SOHLQKPUFOAYCI-DHLKQENFSA-N	438.499	4.053	30	1	IIEF	
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@@H](O)[C@H]1O	78420829	NWGKJDSIEKMTRX-DBVWVINOSA-N	428.610	4.049	30	1	IIEF	in-man
N#Cc1ccc([C@H]2C(C(=O)c3cccnc3)=C(O)C(=O)N2CCc2c[nH]c3ccccc23)cc1	143686903	DKDUTPXIMJTNMB-DEOSSOPVSA-N	448.482	4.256	30	1	IIEF	
CCCCCCCCOc1cc2nc([C@@H](N)CP(=O)(O)O)[nH]c2cc1Br	586923412	TUOMBCRCNVUBLO-ZDUSSCGKSA-N	448.298	4.242	30	1	IIEF	
N#Cc1cnc2cnc(NCCCN3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1	28529655	NXVAWZCBOMXMGU-UHFFFAOYSA-N	440.910	4.172	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]([C@H](F)C(=O)C(F)(F)F)(C(F)(F)F)N1	587705834	NQGCQRPAAURYJZ-DQMYXGJXSA-N	440.128	4.350	30	1	IIEF	
N#C[C@H]1CCC[C@@]12c1[nH]c3ccccc3c1C[C@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1	963007273	CJIGURWEOFVXQU-VEQVNTQVSA-N	433.895	4.492	30	1	IIEF	
CCc1cc(C2CC2)c(-c2nc(OC)n[nH]2)cc1C(=O)N1CC(F)(c2ccc(C#N)cc2)C1	1772596101	IIPGNXRUMDIYGG-UHFFFAOYSA-N	445.498	4.113	30	1	IIEF	
CCOC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@@H]1OC(=O)OCC	8020092	OHVPPIHKHZMNOX-ACRUOGEOSA-N	430.497	4.374	30	1	IIEF	
N#Cc1ccc(-n2ccc(CN3CCC(NC(=O)COc4cccc(Cl)c4)CC3)c2)cc1	40897852	ZOJCSYXNGZKDMH-UHFFFAOYSA-N	448.954	4.162	30	1	IIEF	
N#Cc1c(F)c(C#N)c(C(C(=O)c2ccccc2)=C2NCCN2)c(F)c1Nc1ccccc1	45352163	JYMRJHHFZKEECA-UHFFFAOYSA-N	441.441	4.196	30	1	IIEF	
Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nc2c([nH]1)CN(C)CC2	150317993	YHHILKGSJUXDPL-UHFFFAOYSA-N	439.563	4.265	30	1	IIEF	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2C=C[C@]3(C)[C@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]12	253634480	OFVRXMCBGYLWFO-SYODEJJESA-N	426.578	4.484	30	1	IIEF	
Nc1ccc(Oc2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)nc1	587881908	FUNPXGYSLINYAG-UHFFFAOYSA-N	426.303	4.473	30	1	IIEF	
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c1C(C)(C)CN2	587886423	PTEVXVNMOBBYNC-UHFFFAOYSA-N	445.346	4.194	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(F)c(F)c1O	587892754	YDSZWFJXQFWPHE-UHFFFAOYSA-N	449.078	4.450	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@H](C)C[C@@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	2356329023	PUMUUUQEIUDTCS-QHCTXZDUSA-N	438.564	4.338	30	1	IIEF	
O=C1CS/C(=N\N=C2[C@H]3CCC[C@@H]2[C@@H](c2ccc(F)cc2)N[C@@H]3c2ccc(F)cc2)N1	169298322	ZRTBGLIUWKKFMV-KOUHRCEDSA-N	440.519	4.342	30	1	IIEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/O[C@H]2CCCCO2)[C@]13C(=O)O	299810107	HUWZSADBZHWVIU-QPKJUYFJSA-N	429.557	4.440	30	1	IIEF	
CC(C)c1nn(C)c2c1[C@](CCCC1OCC(C)(C)CO1)(c1ccc(C#N)cc1)NCC2	962913167	BKMJZJXQFWWVID-SANMLTNESA-N	436.600	4.374	30	1	IIEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	2356403635	PTUOIJUEPNABRF-UBZMUSDFSA-N	448.644	4.044	30	1	IIEF	
C[C@H]1C[C@H](O)[C@]2(OC1=O)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356504779	FPDVRKAPLKDJHR-GKOOSXIFSA-N	440.580	4.196	30	1	IIEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C(=CO)COC(=O)C(C)=CC)[C@@H]12	2356584994	ZQRNLWHPNUWPMN-HKBOAZHASA-N	430.497	4.024	30	1	IIEF	
C=C1CC[C@H]2[C@](C)(CC[C@H]3OC(C)(C)OC[C@@]23C)[C@H]1CC=C1C(=O)OC[C@H]1OC(C)=O	2356781065	HQUZOQGUMKRRHU-RLBPEOPASA-N	432.557	4.332	30	1	IIEF	
C=C(CCC=C(C)C)[C@@H](O)Cc1c(OC)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12	15120678	OHYCEMYXJPUHRB-INIZCTEOSA-N	426.465	4.278	30	1	IIEF	biogenic
C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2cccc(Cl)c2Cl)cc1OC	29126109	XAJPMOHVXZGOET-JOCHJYFZSA-N	446.330	4.064	30	1	IIEF	
CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)C1=O	95589551	INMWBEJPKAKMDH-WOJGMQOQSA-N	429.314	4.207	30	1	IIEF	
O=C1CC(=O)CC(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)C1	587881824	CTPLLDNKBZYRHF-UHFFFAOYSA-N	428.315	4.110	30	1	IIEF	
Cc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc2n1CC(=O)O	587888642	PPHFYNWGXBLEPF-UHFFFAOYSA-N	429.303	4.052	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)c(O)c(Br)c1	587891609	CDNQKJSHGADNQT-UHFFFAOYSA-N	431.088	4.311	30	1	IIEF	
COC(=O)c1sc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1N	587898665	KHXWISCKQDDTMH-UHFFFAOYSA-N	447.343	4.287	30	1	IIEF	
CC(C)=CC(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)C(=O)CC[C@@H]2O[C@]21C	2356781744	BVNWRFAZMJIZPL-HHZWTZSVSA-N	444.524	4.315	30	1	IIEF	
N#CN[n+]1ccccc1C1=CC(CF)(CF)Oc2ccc(C(F)(F)C(F)(F)F)cc21	13905393	JYAQONBDNYUCHX-UHFFFAOYSA-N	432.319	4.155	30	1	IIEF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cn2ccc3c(C#N)cccc32)C(F)(F)F)c(C)c1	34642609	DUZBBWARHFOMBJ-IBGZPJMESA-N	435.471	4.348	30	1	IIEF	
COCCNc1nc2ccc(C#N)cc2nc1N1CCC(Cc2ccc(F)cc2F)CC1	144447354	HQQZXYVXXVWODM-UHFFFAOYSA-N	437.494	4.297	30	1	IIEF	
COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3cc(C#N)c(C#N)cc3[nH]1)C(=O)OC2	586914965	DCQMOXLNSWPETN-YIXHJXPBSA-N	442.475	4.121	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(c2ccccc2Br)N1	587676368	GYPDDOMJVROGNJ-DYZYQPBXSA-N	427.111	4.327	30	1	IIEF	
C=C(C)[C@@H]1Cc2c(cc(O)c3c(=O)c4c(oc23)[C@H](OC)Oc2cc(OC)c(OC)cc2-4)O1	14718686	GMVHFTVCPPCMGW-LFPIHBKWSA-N	438.432	4.100	30	1	IIEF	biogenic
CCCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)o1	19643472	DZWMFPXTJWVGDC-JXUGCMOGSA-N	445.512	4.011	30	1	IIEF	
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/O[C@@H]2CCCCO2)[C@]13C(=O)O	28011646	HUWZSADBZHWVIU-BEWRZBCVSA-N	429.557	4.440	30	1	IIEF	
CC(C)(C)OC(=O)NC1(c2nc3cc(C#N)cc(Br)c3[nH]2)CCC(=O)CC1	587235416	LWWAYQBUGYGSID-UHFFFAOYSA-N	433.306	4.060	30	1	IIEF	
CCC[C@H](CC1(c2nc3nc(C#N)c(C#N)nc3[nH]2)CCCC1)C(=O)OCc1ccccc1	587781272	HRQDYXGKLOBELM-GOSISDBHSA-N	442.523	4.458	30	1	IIEF	
Nc1cc(C(F)(F)F)c(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893239	XHNZWEPCHAIKOG-UHFFFAOYSA-N	445.224	4.003	30	1	IIEF	
N#CCC[C@]1(c2ccc(C#N)cc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963193260	ZIPULFHDJINFKM-UYAOXDASSA-N	433.817	4.377	30	1	IIEF	
Cc1cc(NC[C@@H](N)c2ccccc2)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1	1772570771	HEPANRYFUSPBOW-WOJBJXKFSA-N	446.946	4.265	30	1	IIEF	
CC1=CCC(=O)C=CC=Cc2csc(n2)[C@@H](C)NC(=O)C[C@@](S)([C@@H](C)C(=O)O)CC1	1857627366	JPGNVTPOQRXCDY-WJONJSRFSA-N	448.610	4.368	30	1	IIEF	
CCCCCCCCn1cc(CN2CCC(S(N)(=O)=O)CC2)c2ccc(OC)cc21	1857746041	WROZOJIRMJWPTH-UHFFFAOYSA-N	435.634	4.263	30	1	IIEF	
N#C[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)/C(=C/c1ccccc1)c1ccccc1	87723235	PSZLCIZOFNZDLI-JZLOIRNBSA-N	449.554	4.469	30	1	IIEF	
COc1ccc(-c2nnc(N/N=C/c3ccc(O)cc3O)nc2-c2ccc(OC)cc2)cc1	96935223	PLOMLGRAPQUOSA-AFUMVMLFSA-N	443.463	4.080	30	1	IIEF	
COC(OC)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1Cl	587885457	JMVJDUOQCMYOBG-UHFFFAOYSA-N	427.715	4.044	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@]2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12	962648415	XTFUPYORTYFUAU-VBANMALSSA-N	444.579	4.019	30	1	IIEF	
C[C@@H](C#N)C(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccc(OCC4CC4)cc3)C2)cc1	1772620549	URDNFIKLWOWWLG-XHNVNVPESA-N	433.552	4.470	30	1	IIEF	
CNCCOc1cc(C[C@@H](C=CC(=O)CCc2ccc(O)c(OC)c2)C(C)C)ccc1O	2356357725	UDWABZFKMLKBOO-OAQYLSRUSA-N	441.568	4.277	30	1	IIEF	
CC=C(C)C(=O)Oc1cc(COC(=O)[C@H](C)CC)ccc1[C@]1(COC(=O)C(C)C)CO1	2356420203	RVUJVHDHQZMWHT-GYCJOSAFSA-N	432.513	4.072	30	1	IIEF	
CC1(C)CC=C(c2cc(CCN3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1	43194477	KVTCLWZZBAIUNQ-UHFFFAOYSA-N	433.556	4.002	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)F)c(C(=O)O)c1	587891556	AOLZTVSBBJHXGT-UHFFFAOYSA-N	428.218	4.003	30	1	IIEF	
CN1C(=O)C[C@H]2CN[C@](CB3OC(C)(C)C(C)(C)O3)(c3ccc(F)cc3)c3cccc1c32	963021506	GGJXOKHIBUMPHB-IVCQMTBJSA-N	436.336	4.215	30	1	IIEF	
Cc1ccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)nn1	1857593300	XCSGIPWKXXMTFZ-UHFFFAOYSA-N	449.461	4.235	30	1	IIEF	
CC(C)CC=C[C@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356588291	OCRDPCHFPJSJIE-PZGASMKESA-N	430.629	4.287	30	1	IIEF	
COc1ccc2nccc([C@@H]3CN(C4CCN(Cc5ccc(C#N)cc5)CC4)C(=O)O3)c2c1	28893616	LZRXJGYRQJPRJM-VWLOTQADSA-N	442.519	4.273	30	1	IIEF	
CC[C@H](CO)[C@H](O)C[C@H](O)[C@H](C)CC[C@H](C)CCC[C@]1(C)[C@@H](CC)C(=O)C=C[C@@]1(C)O	238767883	HDAGCVMZABLHLE-QBTKHTKJSA-N	440.665	4.262	30	1	IIEF	endogenous,in-man
CCOC(=O)C[C@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587730545	FTAAJGQKWFJKDR-LRTDBIEQSA-N	431.305	4.191	30	1	IIEF	
C#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCOCC	1857572214	VDHFURVPYHNUTA-UHFFFAOYSA-N	428.851	4.153	30	1	IIEF	
CCCCC/C=C\C[C@]1(OC(C)=O)C=CC(=O)/C1=C\C=C\[C@H](CCC(=O)OC)OC(C)=O	33820104	QXSYLWTUKSQQCP-HLHGYDSDSA-N	446.540	4.321	30	1	IIEF	
O/C(=N\c1ccc2c(c1)OCO2)c1csc([C@@H](O)c2cccc(OC(F)(F)F)c2)n1	82078952	QHNKXROPTYNANA-INIZCTEOSA-N	438.383	4.488	30	1	IIEF	
CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5ccc(CC#N)cc5)cc34)cn2)CC1	96274057	FZMBHKHBIPLBGP-UHFFFAOYSA-N	440.507	4.190	30	1	IIEF	
N#C[C@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc[n+](Cc2cccc(Cl)c2)cc1	169730384	XVMYNTQLRSDDIW-TZIWHRDSSA-N	442.882	4.424	30	1	IIEF	
CC(C)(C)NC(=O)c1ccc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587894506	MSXARLMKNHKMSE-UHFFFAOYSA-N	435.326	4.371	30	1	IIEF	
COC(=O)C(C)(C)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894711	WSVYCUQHNDOIRC-UHFFFAOYSA-N	436.310	4.294	30	1	IIEF	
CN1C2=CC=C[C@@]3(C2=Nc2ccccc21)c1ccc(B2OC(C)(C)C(C)(C)O2)c2c1CCN23	963158220	NFJNYSXNFLMZGK-MHZLTWQESA-N	437.352	4.233	30	1	IIEF	
CC[C@H](C)C=C[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21CO	2356689121	YFSKPUQNMUOHQF-WKYXFCKISA-N	430.629	4.431	30	1	IIEF	
N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4055600	QIIMPUNKZSHKBN-SJLPKXTDSA-N	433.251	4.023	30	1	IIEF	
CC1=NOC(=O)[C@@H]1[C@H](c1cccc(Br)c1)c1c(C)nn(-c2ccccc2)c1O	101100063	UOWWADZSEJHOTH-RBUKOAKNSA-N	440.297	4.330	30	1	IIEF	
C=C(C(=O)OCc1cn(Cc2ccc(OC)cc2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	103248222	JEOGQAMBTGYJMG-YBVWCTEOSA-N	449.551	4.276	30	1	IIEF	
COc1cc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br	587878043	MUKCXGOMAQDVCE-UHFFFAOYSA-N	442.140	4.057	30	1	IIEF	
O=C(O)CCOc1ccc(Cl)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587879698	FOGQQQUYRZJHPH-UHFFFAOYSA-N	440.710	4.211	30	1	IIEF	
Cc1c(F)ccc2c1[C@]1(NCC2)/C(=C/NCc2ccc(C(=O)O)cc2)C(=O)c2ccccc21	962090107	IWDVXNVJWBNNBL-OXYJFDKOSA-N	442.490	4.092	30	1	IIEF	
O=S(=O)(Nc1ccc2c(c1)/C(=N\O)c1ccccc1-2)c1cccc(Br)c1	63539203	ZHNDVKCPJRLARD-VZCXRCSSSA-N	429.295	4.457	30	1	IIEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C(=CO)COC(=O)C(C)=CC)[C@H]12	2356584997	ZQRNLWHPNUWPMN-QHAWAJNXSA-N	430.497	4.024	30	1	IIEF	
Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CC[C@@H](O)C4)cc23)ccc2[nH]ccc12	40918947	HAWYDMHDXJUGRR-OUGHUQCRSA-N	443.532	4.308	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1	587910877	WZWZHYHYAMDFGR-UHFFFAOYSA-N	427.932	4.201	30	1	IIEF	
C[C@@H]1C[C@H]([C@](C)(O)[C@@H]2CC[C@@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC(=O)[C@H]32)OC(=O)[C@@H]1C	2356361159	VUJQNZQHCHIKAC-PXNMMGIGSA-N	440.580	4.038	30	1	IIEF	
O/C(CN1CCCC1)=N\c1nc2cc3nc(/N=C(\O)CN4CCCC4)sc3cc2s1	27110038	CDJAFJJOUNZTEY-UHFFFAOYSA-N	444.586	4.274	30	1	IIEF	
O=C(NO)c1ccc(CNC(=O)c2[nH]c(-c3cccs3)cc2-c2ccc(O)cc2)cc1	72316584	LFEKORZSWOREFY-UHFFFAOYSA-N	433.489	4.165	30	1	IIEF	
CCOC(=O)c1nn(C(=O)COc2cc(C)c(Cl)cc2C(C)C)c(OCC)c1C#N	587875277	CNIYVKYTOWHTQS-UHFFFAOYSA-N	433.892	4.135	30	1	IIEF	
CCOC(=O)c1cc(Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1N	587877518	OFKZQPSIVURSPU-UHFFFAOYSA-N	439.726	4.116	30	1	IIEF	
COC(OC)c1cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc2o1	587888903	SAMRVSJJCLEUNQ-UHFFFAOYSA-N	433.291	4.136	30	1	IIEF	
N#Cc1nc2c(-c3nc4ccccc4[nH]3)c(N)n(CCc3cc4ccccc4[nH]3)c2nc1C#N	653713059	ZKYAMGOXVITPAI-UHFFFAOYSA-N	443.474	4.024	30	1	IIEF	
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CCN(C[C@@H]2CO2)C1	1857595909	NPMROHQFXQYASJ-GHTZIAJQSA-N	427.508	4.118	30	1	IIEF	
CCOc1cc2oc(=O)c(-c3nc4c(C#N)nc(Cl)cc4[nH]3)cc2cc1Br	586998669	NVVIMQITUNFHKL-UHFFFAOYSA-N	445.660	4.418	30	1	IIEF	
COc1ccc(NN=C(C(C)=O)[C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587747569	MISKYVMOEFQMMU-GTJPDFRWSA-N	448.336	4.403	30	1	IIEF	
O=C1O[C@@H](CN(Cc2ccccc2)Cc2ccccc2)CN1N=Cc1ccc([N+](=O)[O-])o1	254129951	YNSAYQQRWYZWMG-NRFANRHFSA-N	434.452	4.045	30	3	IIEF	
CC(C)(Cc1nc2ccccc2s1)NC[C@@H](O)[C@H]1CCCN1Cc1cccc(C#N)c1	28564669	HJTHIAADVAAZSA-FGZHOGPDSA-N	434.609	4.104	30	1	IIEF	
CCc1nn(CN2CCOCC2)c(=S)n1/N=C/c1ccc(-c2ccc(Cl)cc2)o1	31905546	BHLLLKNFZSZSOA-LPYMAVHISA-N	431.949	4.062	30	1	IIEF	
N#Cc1cccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2Cc2ccc4c(c2)OCO4)[C@@H](CO)N3)c1	95878711	XYLNJKDQZFYWCE-GNMGOMLTSA-N	439.515	4.304	30	1	IIEF	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587120858	IHKORBQYIFCVSY-UHFFFAOYSA-N	447.314	4.145	30	1	IIEF	
CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2ccc(S(C)(=O)=O)cc12	587649909	MVFCREZHXXXDNB-UHFFFAOYSA-N	435.317	4.038	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C)c1N1CCC[C@@H](N)C1	587880457	MQVNJVZLCNPXOT-OAQYLSRUSA-N	444.406	4.248	30	1	IIEF	
COc1cc(Br)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587882509	DJNZRGNNYSOLEP-UHFFFAOYSA-N	427.125	4.475	30	1	IIEF	
CC=C[C@H](OC(C)=O)[C@](C)(O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@H]4CC(=CC[C@H](O)C4)[C@H]3CC[C@]21C	2356375911	IZVFLWXSSIJELF-DMJUTNEHSA-N	442.596	4.284	30	1	IIEF	
CCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@@H](O)CC(=O)NC1=C[C@@](C)(CC)OC1=O	2356433620	OXOAWIMFJLEQMT-BBNRHVKASA-N	433.589	4.484	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)C1=CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	2356685765	DINLEWSRQRXQCK-XYYSONRNSA-N	436.504	4.118	30	1	IIEF	
COc1cc(/C(O)=N/Cc2ccc(C(=O)N3CCc4ccccc43)cc2)cc(OC)c1OC	3022856	VDPUKZPUHJSSFZ-UHFFFAOYSA-N	446.503	4.420	30	1	IIEF	
C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Br)n2)CC1	62241927	DMGNBBQZNYEGLE-UHFFFAOYSA-N	435.753	4.058	30	1	IIEF	
COC(=O)c1ccc([C@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587341863	ZDBKLVDCWPTRCW-DHLKQENFSA-N	431.419	4.486	30	1	IIEF	
N#Cc1cc2c(nc1N)Oc1ccccc1[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587576290	NWSNQFYAPVCMHX-RLWLMLJZSA-N	449.422	4.252	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2ccc(-n3cccn3)cc2)N1	587760945	RHNSQTMEQWDYBS-SPLOXXLWSA-N	425.305	4.465	30	1	IIEF	
C=C(C=CC)[C@H](O)C1=CC(=O)C2=C(O[C@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@H](C)[C@]4(C)C2)C1=O	2356518235	KCQFTYLKISEUKX-NCJONELFSA-N	440.580	4.204	30	1	IIEF	
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c3cc(/C=N/Nc4ccccc4)ccc3oc2c1	33961002	ZZDUIRWTNUNWSX-DHRITJCHSA-N	430.416	4.243	30	1	IIEF	
C=C[C@@]1(C)CC[C@H](/C=C/C=C\C(C)(C)O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2OC(C)=O)C[C@@H]1C(=C)C	238781275	LYLYVDNCRXWQPN-YZMAVGAHSA-N	448.600	4.089	30	1	IIEF	
C=CCOc1c(-c2ccccc2)cc(O)n1-c1ccc(C(=O)OC)cc1O[C@H]1CCOC1	587924868	MGLUMFOGUADRGS-IBGZPJMESA-N	435.476	4.369	30	1	IIEF	
Cc1cccc2c1[C@@]1(C(=O)C(OC(C)C)=C1Cl)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963854265	MWWOTFQTPZVZSS-IQMFZBJNSA-N	449.931	4.285	30	1	IIEF	
CC(=O)C1=CC[C@@H](c2cccc(Br)c2)N(S(=O)(=O)c2ccc(C)cc2)C1	1857548375	WGCNSYNFOCASOL-FQEVSTJZSA-N	434.355	4.409	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(OC)cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c1O	14727645	IJQRCAZPGFDXPF-INIZCTEOSA-N	440.492	4.363	30	1	IIEF	endogenous,in-man
CC1=C(C(=O)OC(C)C)[C@H](c2cccc3c(=O)cc(C)oc23)C(C(=O)C(F)(F)F)=C(C)N1	43152285	BWKNNRXAIUONKR-LJQANCHMSA-N	449.425	4.419	30	1	IIEF	
C[C@H]1C[C@H](C)CN(c2ncc(C(=O)NCc3ccccc3)c(-c3ccc(C#N)cc3)n2)C1	82158808	ILKSWBRONSABTH-OALUTQOASA-N	425.536	4.428	30	1	IIEF	
CCCCCn1c(=O)c2c3c(cnc2n(CCCCC)c1=O)C(=O)C1=C(C3=O)[C@H]2CC[C@H]1C2	299839097	PWXIVEXCJFDKBP-HOTGVXAUSA-N	449.551	4.044	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(C)nc2-c2ccc(C#N)cc2)N1	587761354	ARHYVXINGYKWIF-QKVFXAPYSA-N	425.305	4.484	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)O)cc1OC(F)(F)F	587891406	CKYBTHHDWQXIIW-UHFFFAOYSA-N	446.208	4.301	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]nc(I)c2c1F	587917129	BYSFMBCHDDRFPH-UHFFFAOYSA-N	426.616	4.368	30	1	IIEF	
Cc1ccc2c(c1)C(=NNC(=S)N/N=C/c1cc3ccccc3c3ccccc13)C(=O)N2	1772570787	IDUQIYSFSRUMNA-VULFUBBASA-N	437.528	4.456	30	1	IIEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@]4(OC)[C@H](C)[C@H](C)OC(=O)[C@@H]4[C@H]3C2=CO1	2356454772	XGXRGYADYVZCTF-SBGZYXJWSA-N	448.943	4.408	30	1	IIEF	
O=C1[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3ccccc3)N2C(=O)CN1N=CCc1ccccc1	2356740559	SFFBZQJOKBUFFV-SQHAQQRYSA-N	448.526	4.081	30	1	IIEF	
CCCCCCCC[C@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	34801919	IQNGGJYKFADFHE-QHCPKHFHSA-N	448.585	4.101	30	1	IIEF	
C[C@H]1N=C(c2ccccc2)c2cc(Cl)ccc2N(C/C(O)=N/C[C@H]2CCCO2)C1=O	34864871	WEHUZBCBYUGMQM-CRAIPNDOSA-N	425.916	4.048	30	1	IIEF	
CCCC1=C(O[C@@]2(CCC)C(=O)C(=O)c3ccccc3C2=O)C(=O)c2ccccc2C1=O	66065904	ZYYHKDCWWXNTTA-AREMUKBSSA-N	430.456	4.324	30	1	IIEF	
C/C=C/C(=O)[C@@H](C)C1=CC(=O)C2=C(O[C@@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@H](C)[C@@]4(C)C2)C1=O	85593372	UNXQMRVMBDHLTF-ITVUFNAPSA-N	440.580	4.492	30	1	IIEF	
COC(=O)[C@H](CCC#N)[C@]1(C(C)(C)C)N[C@H](C)Cc2cc(Br)c(F)cc21	587731097	HHYDKDVPALQOAF-VQZRKKFQSA-N	425.342	4.457	30	1	IIEF	
COC(=O)c1cc(-c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)on1	587883319	GMQQRPXOMLWADL-UHFFFAOYSA-N	443.286	4.145	30	1	IIEF	
COC(=O)c1c(C)[nH]c(-c2ccccc2)c1/C=C/C(O)=C1\C(=O)Oc2ccccc2C1=O	617985328	JRVGLZLYGSYDCI-UVNARHGHSA-N	429.428	4.404	30	1	IIEF	
O=C(C[C@@H]1SC(N/N=C\c2cccs2)=NC1=O)Nc1ccc(Cl)c(Cl)c1	13142338	DCHVGLNMLANBGA-YPPWBJDHSA-N	427.338	4.005	30	1	IIEF	
CN1CCC(CNc2cc(Nc3cc(C4CC4)[nH]n3)nc(-c3cccc(C#N)c3)n2)CC1	84619480	LPXXFUOLEXGIOJ-UHFFFAOYSA-N	428.544	4.113	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	102660141	VOKBOMKQXKLQSI-FHQPFNFXSA-N	438.520	4.198	30	1	IIEF	
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cn2cc(C#N)c3ccccc32)C(F)(F)F)c(C)c1	35970442	CPXLOFOGNURDFC-IBGZPJMESA-N	435.471	4.348	30	1	IIEF	
CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2O)CC1	96272936	WNJHVJCQNWZLPX-UHFFFAOYSA-N	434.931	4.064	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc([N+](=O)[O-])ccc1N1CCCC1	587879702	FWOFQRVOXDWVEZ-UHFFFAOYSA-N	432.307	4.212	30	1	IIEF	
C[C@](O)(c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)C(F)(F)F	587892677	KTAXYRWLNAARHY-IBGZPJMESA-N	430.253	4.474	30	1	IIEF	
Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(F)(F)F)cc1[N+](=O)[O-]	587893157	VITUZAHDOXWDAZ-UHFFFAOYSA-N	446.212	4.213	30	1	IIEF	
N#CC[C@@]1(c2ccc(F)c(F)c2)N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963201392	YVTDGXCTCLANKW-WMZOPIPTSA-N	430.760	4.393	30	1	IIEF	
Cc1ccc(S(=O)(=O)N2C/C(=C\c3cccnc3)C(=O)/C(=C/c3ccccc3F)C2)cc1	1857594658	HVXMVUAVLCJDKM-JFMUQQRKSA-N	448.519	4.270	30	1	IIEF	
CCCC(=O)c1c(O)cc(O)c2c1O[C@@]1(C(C)C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H]21	2356347230	LOBAYPYZIMPKOJ-BVZFJXPGSA-N	442.508	4.397	30	1	IIEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C=C[C@H](C)C[C@H](C)CC=C[C@H]3[C@H]1O	2356584740	QPGWFFXHPZTAJK-LOWPMWMVSA-N	433.592	4.261	30	1	IIEF	
CN(C)c1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1	13601054	BWLOCITZVICVOC-YZSQISJMSA-N	445.394	4.275	30	1	IIEF	
Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCNCC3)n2)ccc2[nH]ccc12	49037005	YOHRIASJHGRMLP-AATRIKPKSA-N	449.562	4.457	30	1	IIEF	
CC1(C)CC=C(c2cc(C3(O)C[C@H]4C=C[C@H](C3)O4)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1	100619484	KXPTVZLFHYVEEA-WOJBJXKFSA-N	444.535	4.432	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cn(CCC#N)nc2-c2ccncc2)N1	587765800	UFWKNPFUYXXGFL-ZSEKCTLFSA-N	440.320	4.384	30	1	IIEF	
CCOc1ccc([C@]2(C=O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCC	587802400	RHSSGGODPGZFIU-ZSEKCTLFSA-N	436.321	4.362	30	1	IIEF	
CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(N3CCN(CC)CC3)cc2)C[C@@H]1c1ccccc1	1857769178	PTBYPQLHWBWDSC-AOYPEHQESA-N	447.579	4.060	30	1	IIEF	
C#CCNC(=O)C1=C[C@@H](c2csc3ccccc23)C[C@@H](OCc2ccc(CO)cc2)O1	13656514	LIHHXGRJXLTIMU-DVECYGJZSA-N	433.529	4.074	30	3	IIEF	
N#Cc1cnc(NC(=O)Nc2cc(Cl)c(OCc3cccnc3)cc2N2CCCC2)cn1	14956172	HTBDVDNDLDNEJI-UHFFFAOYSA-N	449.902	4.220	30	1	IIEF	
C=CCc1c2c(cc(C(=O)OC)c1C(=O)OC)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2	27525700	OPKJVTAEJNCUTL-WVQWTBLQSA-N	428.525	4.172	30	1	IIEF	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(C(F)(F)F)ncc2[nH]1	587086676	GGGSHHXSMDRJOR-UHFFFAOYSA-N	431.161	4.059	30	1	IIEF	
CCN(CC)CCOc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587886669	VDFJYVLRMLMYKM-UHFFFAOYSA-N	433.379	4.424	30	1	IIEF	
N#CCC[C@@]1(c2ccc(C#N)cc2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963193259	ZIPULFHDJINFKM-QUCCMNQESA-N	433.817	4.377	30	1	IIEF	
CC[C@@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\c3ccc[nH]3)C[C@H]1[C@H]2C(=O)OC	1857644023	RZNKDXRDNOZATE-NZONROLTSA-N	445.567	4.011	30	1	IIEF	
C=C(C)CCC[C@@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	2356306220	HNQRMOJTAJJNGJ-ZTKGIAKWSA-N	434.661	4.303	30	1	IIEF	
COc1cc(CC/C=C/C(=O)CCc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O	49052812	YJRWMEAIUXRIQX-SOFGYWHQSA-N	440.492	4.245	30	1	IIEF	
CC1=C2C(=O)[C@H]3[C@H](CC[C@H]4C[C@@H](O)CC[C@]43C)[C@H]2CC[C@]12O[C@H]1C[C@@H](C)CN[C@H]1[C@H]2C	70451119	YQGYDJYDIWCHOB-CYXXVJKDSA-N	427.629	4.261	30	1	IIEF	biogenic,in-vitro
COc1ccc(OC)c(C(=O)/C=C/c2cc(Br)c(Br)n2C)c1	96910045	FFPDWLGOJPQECB-GQCTYLIASA-N	429.108	4.463	30	1	IIEF	
C[C@@H]1CN[C@@H]2[C@@H](C1)O[C@]1(CCC3=C(C(=O)[C@H]4[C@H]3CC=C3C[C@@H](O)CC[C@@]34C)[C@H]1C)[C@@H]2C	238784763	QRXOCOSLDOPPKH-PAZHJZPFSA-N	425.613	4.181	30	1	IIEF	
C=C(C)[C@H](O)CC[C@]1(C)C=Cc2c(O)c(C(=O)/C=C/c3c(O)cccc3O)cc(O)c2O1	299831193	XZRJQSDEPCZQRW-RUJHMYSTSA-N	438.476	4.287	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#C/C(Br)=C\Br	587874948	KYPYUPUOEXSSMJ-CSKARUKUSA-N	425.935	4.287	30	1	IIEF	
Cc1cc(C(=O)N2CCCC2)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878724	RBKJXDNSLBLRLA-UHFFFAOYSA-N	429.347	4.248	30	1	IIEF	
N#Cc1ccccc1[C@@]1(c2ccccc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21	962657582	BZKNYAJCYJAVGP-WUFINQPMSA-N	433.511	4.497	30	1	IIEF	
CCCSc1nc(N/N=C/c2ccc(N(C)C)cc2)c2nnn(Cc3ccccc3)c2n1	1772603132	IYILLWZBQRRTIO-BUVRLJJBSA-N	446.584	4.284	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)C(=O)CC[C@H]2O[C@@]21C	2356713182	BIFKZMRQMUVZIN-QHQIQEBXSA-N	444.524	4.315	30	1	IIEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1	19638773	HWIYTDMGUKFMEW-OFXOQKFMSA-N	443.565	4.436	30	1	IIEF	
CCOc1cc(C(C)(C)C)ccc1C/N=C(\S)NCc1ccc(NS(C)(=O)=O)cc1	29398989	QGRARDLFLXROAO-UHFFFAOYSA-N	449.642	4.330	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@]2(C(=O)NC2CCCCC2)[C@@]13C(=O)O	40520087	QLQVPQVVTMLDNE-SWBNSDISSA-N	427.585	4.360	30	1	IIEF	
COCCCn1c(CN2C(=O)/C(=N/OCC3CCC3)c3ccccc32)nc2ccccc21	43067648	MZJHCFWWRXRQHP-SOYKGTTHSA-N	432.524	4.140	30	1	IIEF	
CCOC(=O)C1=C(c2ccccc2)c2ccc(OCCc3ccccn3)cc2/C1=[N+](/C)[O-]	100072968	ZLSVJOBNLADCBL-AZPGRJICSA-N	428.488	4.011	30	1	IIEF	
CC(=O)O[C@]12C[C@H](C)[C@H](OC(=O)C(C)C)[C@@H]1[C@@H]1O[C@]1(C)CC[C@@H]1[C@H](C=C(C)C2=O)C1(C)C	2356545075	CLBNVMAQWXNMGF-RTPPPPMPSA-N	446.584	4.251	30	1	IIEF	
CNC(=O)c1ccc(C#Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1	14957183	ZMHVJFIIASNLTM-UHFFFAOYSA-N	437.421	4.421	30	1	IIEF	
Cc1ccc(-c2ncccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)cc1	95580958	MNYVCAMKSJNVDE-UHFFFAOYSA-N	449.517	4.373	30	1	IIEF	
COc1ccc(C#Cc2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)C2CCCCC2)[C@H](CO)N3)cc1	95877729	FSPIPRLFXIWPAW-DURWQBQJSA-N	444.575	4.351	30	1	IIEF	
C=C(C)CN1CC[C@@]23[C@H]4C5=C(OC)C=C[C@@H]4C[C@H]1[C@]2(O)Cc1c(oc2ccccc12)[C@@H]3O5	102184945	RCYICKIQQUNNKK-YQHQTQOKSA-N	431.532	4.492	30	1	IIEF	
C/C=C(/C)C(=O)O[C@H]1CC(C)=CC(=O)[C@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@H]2OC(=O)/C(C)=C\C	238736118	XIVKBVGJMLTCKH-XBEXEXDISA-N	432.557	4.075	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnc(C#N)c(NC(=O)C(C)(C)C)c2)N1	587742225	JXSOBRRRPBUTCH-WYRIXSBYSA-N	445.336	4.463	30	1	IIEF	
COC1=C(OC)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2ccccc2C1=O	587806429	ATFUFDHZJJLVTH-MQJDWESPSA-N	432.289	4.067	30	1	IIEF	
CNC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2ccccc12	587889056	UWPSTJKJQWEAHV-UHFFFAOYSA-N	425.315	4.217	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(O)cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c1O	2356718923	KNAZSEHEMUFKKU-SFHVURJKSA-N	438.476	4.271	30	1	IIEF	
N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3cccc(Cl)c3)nc21	4238698	GXOHVCNJTONGJV-UHFFFAOYSA-N	428.839	4.085	30	1	IIEF	aggregator
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2ccc(CN)cc2)cc1	73239952	WHSLYGCYTWRIIJ-XMMPIXPASA-N	442.515	4.499	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C=O)(c2ccc(Br)cc2)N1	587685610	XZGXESCWDCSOJC-BMLIUANNSA-N	427.111	4.327	30	1	IIEF	
Cc1nn(-c2ccc(N)cc2)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881506	NFPNQTAFNODSGN-UHFFFAOYSA-N	427.335	4.089	30	1	IIEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2cc(C(=O)O)oc12	587886858	RPSVTPIMJDHRIR-UHFFFAOYSA-N	432.259	4.157	30	1	IIEF	
COC(=O)c1cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1	587886999	ZDAADQUNWAVQIL-UHFFFAOYSA-N	427.287	4.039	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2c(Br)cncc2c1	587888472	IJZHYWRTVKWLKW-UHFFFAOYSA-N	449.135	4.410	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NC2CC2)cc1C(F)(F)F	587913854	KWYMINIABGJSLP-UHFFFAOYSA-N	429.847	4.208	30	1	IIEF	
CCc1ncnc(-c2ccc(Cl)c(C(=O)N3CCCCC3)c2)c1C#Cc1ccc(N)nc1	148865347	DLLPQWJZBNBWJE-UHFFFAOYSA-N	445.954	4.363	30	1	IIEF	
CCC(=O)/C=C\C=C/[C@H](OC(C)=O)[C@H](/C=C\C=C/C/C=C\CCCC(=O)OC)OC(C)=O	238762207	JPOQCKMIOBGSRK-GOXXBROJSA-N	446.540	4.343	30	1	IIEF	
N#Cc1cc(Br)c2nc(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)[nH]c2c1	587119416	WXGXSNDQNXRQDM-UHFFFAOYSA-N	437.179	4.116	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(c2ccccc2Br)N1	587676366	GYPDDOMJVROGNJ-BMLIUANNSA-N	427.111	4.327	30	1	IIEF	
COc1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(C)n2)cc1	587885316	FBBPYGSPUIQJEV-UHFFFAOYSA-N	428.319	4.207	30	1	IIEF	
COc1cc([C@@H]2C3=C(O)CCCC3=NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O	82055912	DJQMFUYFYSCZSJ-LJQANCHMSA-N	431.872	4.353	30	1	IIEF	
C=C1C(=O)OC[C@H]1[C@@H](O)c1cn(Cc2nc(C)c3ccccc3n2)c2ccc(Cl)cc12	1857561232	CVZODOAACNRJNH-XXBNENTESA-N	433.895	4.357	30	1	IIEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)C=CC[C@H](C)OC(=O)C(C)=CC)[C@H]2C)[C@H](O)C1=O	2356523319	NBNCHLXKJUATKJ-DGZKHCJXSA-N	446.584	4.321	30	1	IIEF	
C=C1[C@H](O)CC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CCC(C)=CCn1c[n+](C)c2ncnc(N)c21	2356806606	VVRFXPZHQHNJQY-JPBIBXNVSA-N	438.640	4.334	30	1	IIEF	
C=C(C)CN1CC[C@@]23c4c5ccc(OC)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)[C@@H]1C5	36221830	LAVVYFYZWOMWFT-QHWQHVLLSA-N	429.516	4.307	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCCC=O)(CNC(=O)OC(C)(C)C)N1	587753227	GULVHQQCYNNFPF-RBZFPXEDSA-N	443.357	4.212	30	1	IIEF	
O=C(O)Cn1cc(C#Cc2ccc3c4cccc5cccc(c6cccc2c63)c54)c(O)nc1=O	1857560294	ILKGNWCOHZDIHH-UHFFFAOYSA-N	444.446	4.484	30	1	IIEF	
CC=CC=CC=CC(=O)Nc1cc(C=CC=CC=CC(=O)NC2=C(O)CCC2=O)ccc1O	2356341812	XKFIPHQVJOPYRX-UHFFFAOYSA-N	446.503	4.394	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](OC(=O)c4ccccc4)[C@@H](C)C[C@@]3(O)C1=O)C2(C)C	2356492877	DUFROUYQIBXFJS-HARLFZIMSA-N	438.564	4.338	30	1	IIEF	
CCOCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1	82231177	OSEINERHBUGWFS-ICXUQZQASA-N	441.524	4.028	30	1	IIEF	
COc1cc(Cl)c(Nc2nc(C#N)cn([C@@H](COCCF)C3CC3)c2=O)c(Cl)c1	95602147	QCWHIGGQCRDNIC-INIZCTEOSA-N	441.290	4.111	30	1	IIEF	
C=C[C@]1(C)CC[C@H]([C@H](C)C(=O)[C@@H](C=C(C)C)OC(C)=O)[C@]12C(=O)Oc1ccccc1C2=O	254080377	VLAIOKFPOXWDDO-FOCQOMEASA-N	438.520	4.480	30	1	IIEF	
Cc1cccnc1C(=O)Nc1cc(C#N)cnc1N1CCC(Oc2ccc(F)cc2F)CC1	1857577158	PDHKZRXRONGAPC-UHFFFAOYSA-N	449.461	4.235	30	1	IIEF	
CCCCCC/C(S)=N/CC(=O)NC[C@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2	253633591	HRDSTLFKRWABMM-HKXDHNKDSA-N	438.634	4.396	30	1	IIEF	
O=[S@](CC#Cc1ccccc1C#CCCCCO)c1c(F)c(F)c(F)c(F)c1F	1857639652	AMUBHQCUEACEIH-GDLZYMKVSA-N	426.406	4.056	30	1	IIEF	
CN1c2ccc(-c3cccc(C#N)c3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCC2)[C@@H]1CO	95797313	MNLUARXOAXQHDA-TUSQITKMSA-N	430.552	4.051	30	1	IIEF	
CCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@@H]21	118930313	PIZHCOYTRVTFCP-OPFDZKQHSA-N	426.553	4.239	30	1	IIEF	
CC(C)[C@@H](C)/C=C/[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	139392398	QQPQKASSGVHQFP-LEWDAOKLSA-N	442.640	4.453	30	1	IIEF	
COC(=O)c1nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2s1	587898402	HOZDZDWEZVXZOL-UHFFFAOYSA-N	433.316	4.100	30	1	IIEF	
C/C(=N/N=C(\N)S[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O)c1cccs1	13154809	URBMKPBTNIPICZ-FGJCKKKHSA-N	441.365	4.159	30	1	IIEF	
C=C(C)[C@@H]1Cc2c(cc(O)c3c(=O)c4c(oc23)[C@@H](OC)Oc2cc(OC)c(OC)cc2-4)O1	14718688	GMVHFTVCPPCMGW-BSEYFRJRSA-N	438.432	4.100	30	1	IIEF	biogenic
COc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12	28565704	GMIOVFWOKICUCJ-UHFFFAOYSA-N	435.434	4.173	30	1	IIEF	
Cc1ccc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)cc1-c1nnc([C@H]2CCOC2)[nH]1	150295030	QHQPYFYIDFHJIK-QFIPXVFZSA-N	441.535	4.176	30	1	IIEF	
O=C1C[C@@H](SCCO)/C(=C/C#Cc2ccccc2)[C@@H]1[C@@H](SCCO)c1ccccc1	169338353	SWNANCWGLJBPGA-KHAUWTBRSA-N	438.614	4.114	30	1	IIEF	
CCCCCCOC[C@]12C[C@@H]3[C@H](C)[C@@H](O)C[C@H]3[C@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	169346001	KPSOPKVMQZAVMV-MHYXRKPQSA-N	432.601	4.479	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CC#N)(c2ccc(-n3cccn3)cc2)N1	587759770	MRNPEKTTYQBPFV-SPLOXXLWSA-N	425.305	4.465	30	1	IIEF	
COCCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl	587880775	BZVTVSSQJYYZJA-UHFFFAOYSA-N	426.727	4.382	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)c2c(=O)c(C(=O)O)c[nH]c12	587911859	VDPWQRQQYFVEOU-UHFFFAOYSA-N	432.657	4.051	30	1	IIEF	
C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc3oc(=O)ccc3c2)n1	1857552008	MNNCUNTYMFRLIG-UHFFFAOYSA-N	434.527	4.455	30	1	IIEF	
C[C@H]1CC[C@]2(NC1)O[C@@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@@H]2C	2356409389	HMPQLCNIGOHFAE-CMVFQNMPSA-N	427.629	4.466	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@H](OC(=O)[C@H](C)[C@@H](C)O)[C@@H]1C(C)C	2356454182	BNAFRNFURNCJFK-NCIAELJCSA-N	436.589	4.353	30	1	IIEF	
COc1ccc([C@H]2/C(=C(/O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccn2)cc1OC	103993900	ZQSJRTCNAJRACZ-VFJWVMJUSA-N	430.460	4.034	30	3	IIEF	
CC1(C)OC2=C(C[C@H]1OC(=O)c1ccc(Br)cc1)C(=O)C(=O)c1ccccc12	35246723	CQNQFKVPYBMCAC-QGZVFWFLSA-N	441.277	4.350	30	1	IIEF	
CC(C)CCCCCCCCCC[C@]1(O)C=CC2=[N+](CCCCCN=C(N)N)CCCN21	38576844	XLNWHSAOARGWBP-SANMLTNESA-N	448.720	4.362	30	1	IIEF	biogenic
COc1cc2ncnc(Nc3ccc(Cl)cc3)c2cc1OCCCCCC(=O)NO	653701080	PQSQTRKAQOTEHG-UHFFFAOYSA-N	430.892	4.480	30	1	IIEF	
C[C@H]1/C(=N/N2C(=O)CNC2=S)C[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1	169312762	DODBARXJZOZRNB-FUSNZBBUSA-N	447.391	4.478	30	1	IIEF	
COc1ccc(Nc2c(-c3cc4ccccc4n4nnnc34)nc3sc(C#N)cn23)cc1	1857581119	VDGMZXUDWAYHOV-UHFFFAOYSA-N	438.476	4.278	30	1	IIEF	
Cc1cnc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)cn1	1857612839	BEZMIDWUECFRFS-UHFFFAOYSA-N	449.461	4.235	30	1	IIEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccc(C(=O)N(C)Cc3nc(C)oc3C)cc2)cc1	113413723	OFOHLMAACJCNII-GOSISDBHSA-N	443.547	4.031	30	1	IIEF	
C=C1[C@@H](OC(=O)/C=C(\C)CC)C[C@H](C(C)C)[C@@H]2[C@@H]1[C@@H](OC(=O)[C@H](C)CC)C(=O)[C@H]2[C@H](C)O	238751975	YTOWGNDHXAGFBR-CCZLNZNASA-N	448.600	4.257	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2cc(F)ccc2N)cc1	587916253	FVAZMNHNYILOFB-UHFFFAOYSA-N	430.888	4.271	30	1	IIEF	
O=[S@@](CC#Cc1ccccc1C#CCCCCO)c1c(F)c(F)c(F)c(F)c1F	1857639653	AMUBHQCUEACEIH-LJAQVGFWSA-N	426.406	4.056	30	1	IIEF	
CC(C)[C@H](O)[C@H](O)[C@H](O)[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]45C[C@@H]4CC[C@]5(C)[C@@H]3CC[C@]21C	2356438154	UWNPPQITMLRQNJ-LFOGZCAHSA-N	430.629	4.119	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C)CC=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@@H]1C	2356672822	ZGTBDTSFLOZSSV-WWKQDDBMSA-N	446.584	4.465	30	1	IIEF	
CCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCOC)[C@H]2c2ccncc2)cc1C	104036051	ZKTQTZKSPOIILN-VFJWVMJUSA-N	438.524	4.027	30	3	IIEF	
CC(C)S(=O)(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1	73195778	VJZSIKLDYXSROZ-UHFFFAOYSA-N	427.305	4.039	30	1	IIEF	
CN/C(=C1\C(=O)C(=O)N(c2ccc(-c3ccsc3)cc2)[C@@H]1c1cccnc1O)C(C)C	261095981	FKGCQWVQFNOEJO-KEDKVEHMSA-N	433.533	4.302	30	1	IIEF	
CC(C)c1ccc(S(=O)(=O)N2CCC(c3nc4cc(Cl)nc(C#N)c4[nH]3)CC2)cc1	586955912	ZNVVQJBZPNHEQD-UHFFFAOYSA-N	443.960	4.175	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CO)ccc1OC(F)(F)F	587891737	MVYKVMFUPJZQFF-UHFFFAOYSA-N	432.225	4.095	30	1	IIEF	
Cc1c(O)ccc2c1[C@@](c1ccc(Cl)cc1)(c1ccc(CC#N)s1)N[C@H](C(=O)O)C2	963508700	LIVPBOZRACMFKR-FDDCHVKYSA-N	438.936	4.372	30	1	IIEF	
CS(=O)(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1F	1857609285	PDZDAMDOVZENCD-UHFFFAOYSA-N	444.328	4.487	30	1	IIEF	
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cc(COc3ccc([N+](=O)[O-])cc3)nn2)cc1	72182186	QORDRHNJCSQSOE-UHFFFAOYSA-N	436.431	4.146	30	1	IIEF	
C=C1CCCC(C)(C)[C@H]1CC[C@@]1(C)c2c(O)cc3c(c2O[C@@H]1CO)C(=O)C=C(OC)C3=O	103240371	FOTKGFOGIIZYTA-CPTIDLKLSA-N	440.536	4.475	30	1	IIEF	
CC(C)OC(=O)[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12	253637113	DARRTMRRTYBDPU-WURZMNNMSA-N	438.564	4.404	30	1	IIEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@H]1c1ccc(Cl)c(S(N)(=O)=O)c1	963188533	KEDIHPIRJXDRKJ-JTHBVZDNSA-N	437.952	4.200	30	1	IIEF	
CCCC[C@H](CNCCC)COC(=O)[C@]12O[C@]1(CC=C(C)C)C(=O)c1ccccc1C2=O	2356350118	VGHMHIXWHHCMDA-BAEUJYSMSA-N	441.568	4.279	30	1	IIEF	
COC(=O)[C@]1(C#N)CC(=O)N([C@H](c2ccccc2)[C@@H](O)c2ccccc2)[C@@H]1c1ccccc1	206021406	GLSFSFXAUQZRPJ-RAKSCHNQSA-N	440.499	4.118	30	3	IIEF	
CCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C	34801750	JPKRVTXRYYGNMK-TZIWHRDSSA-N	441.657	4.476	30	1	IIEF	
COc1ccc(/C=C/C(=O)C(C)(F)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC	40565150	DDWCHGSDWLJKTE-QHKWOANTSA-N	428.456	4.314	30	1	IIEF	
O=C(c1ccccc1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3cccc(F)c3)ccc1N[C@H]2CO	95878334	NWUYLRQWYSDAMH-HRNNMHKYSA-N	426.491	4.215	30	1	IIEF	
CCOc1ccc([C@@]2(C=O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCC	587803781	XYHDDTAKFCKJDO-YEJXKQKISA-N	436.321	4.362	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ncc(Br)c2[nH]ccc12	587889123	GFAQYDOQCYKMTN-UHFFFAOYSA-N	437.124	4.343	30	1	IIEF	
C=C1CC[C@H]2[C@@H](C=C(C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1OC(=O)CCCCC)C2(C)C	1857627098	AWLXZOVFRXUEOU-HGBYTQTQSA-N	432.601	4.364	30	1	IIEF	
CC1=C(S[C@H]2CCOC2=O)[C@@]2(C)C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C1	27712173	JBNWTNXLSLDHLW-NWFWWTBRSA-N	432.557	4.290	30	1	IIEF	
C[C@](C#N)(COc1ccccc1Br)NC(=O)c1ccc(OC(F)(F)F)cc1	29044573	LBHLZOGLPVWUHD-KRWDZBQOSA-N	443.219	4.439	30	1	IIEF	
Cc1ccc(S(=O)(=O)C#C[C@H](O/C=C/S(=O)(=O)c2ccc(C)cc2)C(C)C)cc1	49793009	OUEFRQWGIOESDF-FDGLKFFFSA-N	432.563	4.024	30	1	IIEF	
CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2O[C@H](CC)C(=O)O)c1	73158002	VHSJWSZJCRTMJR-HXUWFJFHSA-N	434.941	4.474	30	1	IIEF	
CCc1nnc(NS(=O)(=O)c2ccc(/N=C/CC(=O)c3ccc(C)cc3)cc2)s1	169693979	HEVFZDWXMONFAN-FYJGNVAPSA-N	428.539	4.185	30	1	IIEF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2S(=O)(=O)c2cc(C#N)ccc21	587489027	AJZVVLHRYJRCJN-RUZDIDTESA-N	445.496	4.272	30	1	IIEF	
CSC(SC)=C1C(=O)c2ccccc2[C@]12N[C@@H](C(=O)O)Cc1c2cnc2ccccc12	963219280	DOHMQNUIIBNPBN-NTKDMRAZSA-N	448.569	4.211	30	1	IIEF	
C=C(C)[C@@H](O)Cc1c(OC)c(OC)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c12	2356624784	OZCGDTOZTBOVKQ-INIZCTEOSA-N	440.492	4.363	30	1	IIEF	
C=C1C[C@H](OC(=O)C2=C(C)OC2)[C@H](C(C)C)[C@@H]2[C@@H]1C[C@@H](OC(=O)C(C)=CC)[C@@H]2C(C)=O	2356627123	WYABLCZFBNCHMK-MIFVUEQCSA-N	430.541	4.154	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@H]2c1ccc(N(C)C)cc1	82231003	SJGURFLMACIANC-APLOYJANSA-N	440.540	4.158	30	1	IIEF	
CN1CCN(c2ccc3nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[nH]c3c2)CC1	587090497	VSYMMMGLZNDBPV-UHFFFAOYSA-N	434.306	4.239	30	1	IIEF	
C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)cc(Br)c4[nH]3)cc2N1	587127503	ZRNWAFJGKDHCLR-JMCQJSRRSA-N	425.212	4.368	30	1	IIEF	
CCC[C@@]12CCC(=O)C=C1c1c(cc(OCC(=O)NCCN(C)C)c(Cl)c1Cl)C2	27899922	TZALPACAEZBKFH-QFIPXVFZSA-N	439.383	4.139	30	1	IIEF	
CC[C@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(Br)ccc1C#N)c1ccccc1	29344645	KOODIWNQVVSVBP-STXHMFSFSA-N	426.314	4.495	30	1	IIEF	
CC1=C[C@@H]2/C=C/C[C@H](C)C(=O)[C@@H](C)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	205778761	MZRDRLOYHFZNCS-IZVHRENNSA-N	431.576	4.469	30	1	IIEF	in-vitro
CCN(CC)CC/N=C(\N)c1nc2ccc3ncnc(Nc4ccc(OC)cc4)c3c2s1	207589875	LDSQLGCWUJBUJY-UHFFFAOYSA-N	449.584	4.039	30	1	IIEF	
CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3CC(=O)O)[C@@]12C	255280579	XJVLUCNCIAUVIT-FQPWREBISA-N	442.552	4.132	30	1	IIEF	
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)CNC1CCCC1)C3	1772628763	RNQYDXNNQJXUGE-JOCHJYFZSA-N	439.552	4.414	30	1	IIEF	
CCCOc1ccccc1N1C(=O)[C@H]2C3c4ccccc4C(C=O)(c4ccccc43)[C@@H]2C1=O	3190570	GZOMTJARUPYCTD-IOXNAGQWSA-N	437.495	4.225	30	1	IIEF	biogenic
N#CCCNC(=O)[C@@H]1C(c2ccc(Cl)cc2)=NO[C@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4055601	QIIMPUNKZSHKBN-AEFFLSMTSA-N	433.251	4.023	30	1	IIEF	
CCO/N=C(/c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4)C(C)C	29041258	YJQJSZIDTDMDQM-BGABXYSRSA-N	441.535	4.460	30	1	IIEF	
CC(C)=CC[C@@]12C[C@@H](C(C)(C)O)OC1=C(C[C@H]1OC1(C)C)C(=O)C(C(=O)C(C)C)=C2O	104378434	KXYBBCKZQBTXQB-YPBQGGFRSA-N	432.557	4.330	30	1	IIEF	in-man
CCCCCCOC[C@]12C[C@@H]3[C@H](C)[C@@H](O)C[C@H]3[C@@]3(C=O)C[C@@H]1C=C(C(C)C)[C@]32C(=O)O	195282610	KPSOPKVMQZAVMV-KZEBUATFSA-N	432.601	4.479	30	1	IIEF	
CN(C)C(=S)Oc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1F	587894419	IXFIWSSWJAOYDV-UHFFFAOYSA-N	439.339	4.068	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)c2[nH]cc(C(=O)O)c(=O)c12	587911749	PPVMAYIOXOZTPV-UHFFFAOYSA-N	432.657	4.051	30	1	IIEF	
CO[C@]1(CC=C(C)C)C(=O)[C@](O)(C(=O)C=Cc2ccccc2)C(=O)C(CC=C(C)C)=C1O	2356532498	YUMQTFFNTQBOGJ-UIOOFZCWSA-N	438.520	4.062	30	1	IIEF	
CC1=C([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)CC[C@H]2C3=C(C(=O)[C@H]12)[C@]1(C)CC[C@H](O)CC1=CC3	4008416	JEOLXONPOHXANX-FMIYCXLLSA-N	425.613	4.085	30	1	IIEF	
C=CCOC(=O)N[C@H](C)C(=O)S[C@H](Cc1ccc2oc3ccccc3c2c1)C(=O)O	26568830	RMOVOKCGGHXTFG-BFUOFWGJSA-N	427.478	4.142	30	1	IIEF	
COCc1ccccc1C#CC#Cc1cc(CN(C)C)sc1[C@H](O)C#CC#CC(C)(C)C	40424386	XPPGKHJOLWRBEN-AREMUKBSSA-N	443.612	4.446	30	1	IIEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)c1ccc2c(O)nc(O)nc2n1	587560268	DQNONBBQEAZEOH-MRHMLJHUSA-N	449.551	4.156	30	1	IIEF	
CCOC(=O)C[C@@]1(c2ccc(C#N)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587729382	CMGAENNGJDHPFC-ASSNKEHSSA-N	431.305	4.191	30	1	IIEF	
CCCn1cnc2cc(C(=O)O)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c21	587888035	BDHIMMYCIWKGHH-UHFFFAOYSA-N	444.318	4.162	30	1	IIEF	
CC(C)(C)OC(=O)Nc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890184	UIMVVYPWERULAR-UHFFFAOYSA-N	434.323	4.446	30	1	IIEF	
O=C(O)Cc1cc(C(F)(F)F)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892694	LDPPOUFXWWWELN-UHFFFAOYSA-N	444.236	4.350	30	1	IIEF	
CCCCCCOC[C@@]12C[C@@H]3[C@H](C)[C@@H](O)C[C@H]3[C@]3(C=O)C[C@H]1C=C(C(C)C)[C@@]23C(=O)O	100883919	KPSOPKVMQZAVMV-HWSRRJCZSA-N	432.601	4.479	30	1	IIEF	
O=C1Nc2c(Br)cc(Br)cc2/C1=C1/Nc2ccccc2/C1=N\O	1772625282	GRBDSIPJPPYHHW-HQMCVCOQSA-N	435.075	4.179	30	1	IIEF	
CCCOc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]1C2	1857644185	OFFXZMXGBVJBKO-IBGZPJMESA-N	445.466	4.424	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(/C=N/NC(=S)Nc1ccc(Cl)cc1)=CCC[C@@]1(C)O[C@@H]21	1911579386	ZVXBWXYPCFNKFC-FMZDVXDPSA-N	445.972	4.368	30	1	IIEF	
C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)CC(C)=C([C@@H](OCC)C[C@@]2(C)CC[C@H]1O)C3(C)C	2356306076	CCONFRZGBLSCIG-RRPCPHQQSA-N	448.600	4.355	30	1	IIEF	
CCCC(=O)c1c(O)cc(O)c2c1O[C@]1(C(C)C)OC3=C(C(=O)C(C)(C)C(=O)C3(C)C)[C@H]21	2356347229	LOBAYPYZIMPKOJ-AVRWGWEMSA-N	442.508	4.397	30	1	IIEF	
COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(Nc1ccc(Br)cc1)C2=O	103119985	UABIIHMOJRJDLS-UHFFFAOYSA-N	449.688	4.189	30	1	IIEF	
COCCCn1cc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)cn1	146546586	QNONXXVGNAZLMI-UHFFFAOYSA-N	433.512	4.155	30	1	IIEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O[C@@H]5O[C@H](C)[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C	2356403633	PTUOIJUEPNABRF-MPALHZIISA-N	448.644	4.044	30	1	IIEF	
C[C@]12CCC(=NNC(N)=S)C[C@H]1CC[C@H]1C3=CC=C(C4=CC(=O)OC4)[C@]3(C)CC[C@@H]12	2356420943	SERMPXSEVYHFRL-ZWFVOEKRSA-N	425.598	4.158	30	1	IIEF	
Cc1ccc(C/N=C(\O)[C@H](C)N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1	2108506	QFKOZHNKLSMVDN-IVCQMTBJSA-N	430.508	4.057	30	1	IIEF	biogenic
O=C1CCCC2=C1[C@@H](c1cnccc1C(F)(F)F)N=C(Nc1nc3ccccc3o1)N2	139362802	XNGQZAWTVZJLTC-GOSISDBHSA-N	427.386	4.361	30	1	IIEF	
COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cccc1C(=O)C(F)(F)F	587890665	ATXNZDJOZYSQBK-UHFFFAOYSA-N	444.236	4.457	30	1	IIEF	
C=C1C(=O)[C@]23C[C@@]1(O)CC[C@H]2c1ccc(O)c(C)c1[C@@H]3Cn1cc(-c2ccc(F)cc2)nn1	1857643034	SLZXIIYEWRNXGP-WJQBNGMASA-N	445.494	4.020	30	1	IIEF	
CCCCCC=CC[C@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@@H](CCC(=O)O)OC(C)=O	2356780964	HFAAZEPLFUTAKQ-RDPSFJRHSA-N	432.513	4.233	30	1	IIEF	
N#CCCNC(=O)[C@H]1C(c2ccc(Cl)cc2)=NO[C@@H]1c1ccc(Cl)c([N+](=O)[O-])c1	4055602	QIIMPUNKZSHKBN-FUHWJXTLSA-N	433.251	4.023	30	1	IIEF	
COc1ccc(NC2=C(C(C)=O)[C@@H](c3ccc(N(C)C)cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1	13132635	RFOIDJZODOFUNK-CYXNTTPDSA-N	436.552	4.160	30	1	IIEF	
CC(C)(C)OC(=O)NCCCN[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccccc1	653901772	NUMVCCYFDARPNL-HXUWFJFHSA-N	436.508	4.123	30	1	IIEF	
CCOc1ccc2c(c1)CN1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]1C2	1857645047	ZZKACPBUEUXSID-SFHVURJKSA-N	431.439	4.034	30	1	IIEF	
CC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C	28703533	QERAYFKUUJKNBZ-TURAVAODSA-N	431.576	4.395	30	1	IIEF	
CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)C(C)(C)C)[C@@H]2c2ccccc2OC)cc1	96176361	PDVIFTLGETTYPE-FQEVSTJZSA-N	437.492	4.387	30	1	IIEF	
COc1cccnc1NS(=O)(=O)c1ccc(Oc2ccc(C#N)c(Cl)c2)c(C#N)c1	473194870	UHTHHRCXTPUOGI-UHFFFAOYSA-N	440.868	4.080	30	1	IIEF	
CCCC(=O)Nc1ccc(Cl)c(NC(=O)/C=C/c2nc3cc(C#N)c(C#N)cc3[nH]2)c1	587050180	VNQXVCVRCLESPF-VOTSOKGWSA-N	432.871	4.350	30	1	IIEF	
CCOC(=O)[C@]1([C@H](C#N)c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587734631	RXBWDPSHQBPGLF-PJUBBZNESA-N	431.305	4.188	30	1	IIEF	
COC(=O)[C@H](CCC#N)[C@@]1(C(C)(C)C)N[C@H](C)Cc2ccc(F)c(Br)c21	587735696	XGQZEKNMEQPPDY-TUXXCZFBSA-N	425.342	4.457	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1N[C@H]1CCCC[C@@H]1O	587879663	YUWGJEHLXLPAPE-VXKWHMMOSA-N	431.363	4.419	30	1	IIEF	
CCCCS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587894941	AQFYWGXMOVWVDZ-UHFFFAOYSA-N	438.376	4.278	30	1	IIEF	
O=C1C(NCCNc2c3c(nc4cc(Cl)ccc24)CCCC3)=CC(=O)c2c(O)cccc21	213030339	QOYHHKMVCBONOU-UHFFFAOYSA-N	447.922	4.437	30	1	IIEF	in-vitro
CCOC(=O)[C@@H]1CC2=CC(=O)[C@@H]3C[C@@H]3[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12	299811950	GOGXJJFEGIQAEA-KVZFXFOSSA-N	438.564	4.095	30	1	IIEF	
O=[N+]([O-])c1cccc(-c2nnc(CSc3nnc(/N=C/c4ccccc4O)s3)o2)c1	299829666	UZEYDPAGSHVYAT-DJKKODMXSA-N	440.466	4.245	30	1	IIEF	
COc1cc([C@@H]2Oc3c(c(OC)cc(O)c3C(=O)C=Cc3ccccc3)C[C@H]2O)ccc1O	2356645780	DOVZXLLTBZQJDB-BWKNWUBXSA-N	448.471	4.048	30	1	IIEF	
CCCCCN/C(O)=N/S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1ccccc1Cl	28710473	CBNMTFFNFMTZMW-UHFFFAOYSA-N	441.893	4.423	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCCC=O)(CNC(=O)OC(C)(C)C)N1	587753241	GULVHQQCYNNFPF-RNODOKPDSA-N	443.357	4.212	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc([N+](=O)[O-])c1I	587917819	UIPDXJOJSQFIFY-UHFFFAOYSA-N	431.588	4.400	30	1	IIEF	
CCOCCCn1c(S)nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1=O	587919066	RFYDKIKGYKQUDZ-UHFFFAOYSA-N	428.941	4.174	30	1	IIEF	
C=C(C)[C@@H]1CC=C(C(=O)OC)CC[C@@H]2O[C@@]2(COC(=O)C(C)C)[C@H](OC(=O)C=C(C)C)C1	2356480613	JZFAOBCTHQALDL-FBROZUCGSA-N	448.556	4.067	30	1	IIEF	
CCCCCC=CC[C@]1(O)C(=CC=CCCCC(=O)OC)C(=O)[C@@]2(Br)O[C@@H]12	2356798553	SQOBDJACBASUPM-PCCBWWKXSA-N	441.362	4.143	30	1	IIEF	
C=CC[C@@]1([C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2)C[C@@H](OC)CCC1=O	5811340	CNQSJNINBFUEMD-XURZRZSSSA-N	434.529	4.283	30	1	IIEF	
COc1cc(/C=N/Nc2nc(-c3cc4ccccc4oc3=O)cs2)cc(OC)c1OC	89469656	ZKMMLNVSLXXJMW-FOKLQQMPSA-N	437.477	4.388	30	1	IIEF	
COc1cc2c(cc1OC)[C@H](c1ccccc1)N(CCCc1ccc(O)c(/C=N/O)n1)CC2	95575046	SBGQSOCRQDSAMF-XOTBCMANSA-N	447.535	4.193	30	1	IIEF	
CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4CO[C@@](CC=C(C)C)(C3=O)[C@@]14O2	95589558	ZMMPPBWNSJCZGR-PNNQTHCFSA-N	436.504	4.191	30	1	IIEF	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2c[nH]c3cccc(C#N)c23)C(F)(F)F)c(C)c1	103253869	BSXOBLQQSALHLR-GOSISDBHSA-N	435.471	4.417	30	1	IIEF	
COc1ccc([C@H](O)C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587891387	BPKYKRMDQCNSKI-IBGZPJMESA-N	446.252	4.308	30	1	IIEF	
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC	653884586	CKKJANZFSSUPLZ-LJQANCHMSA-N	439.530	4.338	30	1	IIEF	
N#Cc1ccc(C(=O)O[C@H]2C(=O)C=CN(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccccc2)cc1	96938177	VFOANWSOKQBHLB-LHJALYHRSA-N	448.478	4.463	30	1	IIEF	
C=CCN1[C@H]2CC[C@H]1[C@H]1CC[C@H]2N1[C@@H](c1ccc(C(=O)N(C)C)cc1)c1cccc(O)c1	103149603	UPBJMUAOAAEUPW-DQUFFZNGSA-N	431.580	4.049	30	1	IIEF	
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]2(C)[C@H]1C(C)=O	255263990	RYSWMSREKLGMNT-PRBKVNLWSA-N	442.552	4.132	30	1	IIEF	
C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CCC=O)N[C@H](C)Cc2cc(Br)c(F)cc21	587750244	SBFVHPSVPTXHKP-MTJIALIYSA-N	443.357	4.210	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(Cl)nc(Cl)nn12	587890830	WLABZOMMTCSHNU-UHFFFAOYSA-N	428.106	4.053	30	1	IIEF	
COc1ccc(/C=N/Nc2nc3c(cnn3-c3ccccc3)c(=O)n2-c2ccccc2)cc1	1772644955	NVVVPMQESWFMDT-WGOQTCKBSA-N	436.475	4.026	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)C1=CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	2356685763	DINLEWSRQRXQCK-CAZSISQFSA-N	436.504	4.118	30	1	IIEF	
C=C1C[C@H]2[C@@H]3CC[C@@](OC(C)=O)(C(=O)COC(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12	2130258	NDWXMYIKFODOCL-XDPKXZBRSA-N	442.552	4.119	30	1	IIEF	biogenic
C=CCNC(=O)[C@]1(N(C(=O)c2cccnc2)C2CCCCC2)CCCc2cc(OC)ccc21	28953450	RPZLENHCPZBFNP-MHZLTWQESA-N	447.579	4.399	30	1	IIEF	
C#CCOc1ccc(CCNC(=O)[C@@H](CC2=C(C)CCCC2(C)C)OCC#C)cc1OC	29126694	NUPVNHTXGZGOIC-RUZDIDTESA-N	437.580	4.301	30	1	IIEF	
C#C[C@]1(O)CC[C@H]2[C@H]3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	40656180	ZZPJZIYVIWPYFT-VUHVDNMGSA-N	432.651	4.473	30	1	IIEF	
CC(=O)OC[C@@H](O)COC(=O)C[C@H](C)CC[C@@]1(C)C2=CC(=O)CC(C)(C)[C@@H]2CC[C@H]1C	238784969	GJQRIAOKQFVHPL-YPOAILIESA-N	436.589	4.238	30	1	IIEF	
N#CC1(CNc2cccc(-c3cc(N[C@H]4CC[C@H](O)CC4)ncc3Cl)n2)CCOCC1	261158062	QIBIYLXCABNMFT-QAQDUYKDSA-N	441.963	4.245	30	1	IIEF	
COc1ccc(Cl)cc1S(=O)(=O)Nc1cccc(C#Cc2ccc(C(=O)O)cc2)c1	299856908	KVBIBHDBHXJLCZ-UHFFFAOYSA-N	441.892	4.247	30	1	IIEF	
N#Cc1nc(Cl)cc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12	587171200	MQVBUAJIMMVCPP-UHFFFAOYSA-N	427.848	4.090	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C=O)(c2ccc(Br)cc2)N1	587685612	XZGXESCWDCSOJC-BTDLBPIBSA-N	427.111	4.327	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@@H](C=O)c2ncc[nH]2)N1	587791965	NIGFUNVEDJHWHW-QTPGKHNVSA-N	428.305	4.072	30	1	IIEF	
O=Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Br)s1	587896749	PFLRQUKGLXQBSY-UHFFFAOYSA-N	431.138	4.340	30	1	IIEF	
CC(C)CN1C(=O)c2ccccc2[C@H](C(=O)Nc2ccc(F)c(C#N)c2)[C@H]1c1ccno1	1857609524	FFJWXSSOMXHGJT-FCHUYYIVSA-N	432.455	4.261	30	1	IIEF	
CCOC(=O)[C@@](C#N)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	13802182	FLCHLKRLUODAAE-XMMPIXPASA-N	440.971	4.428	30	1	IIEF	
CC(C)OC(=O)[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC(C)(C)c2cc(C#N)[nH]c21	45244960	JVNOVPUUVDZWMR-QGZVFWFLSA-N	447.457	4.374	30	1	IIEF	
O=C1C2=C(C(=O)c3ccccc31)[C@]1(C(=O)N(Cc3ccccc3)c3ccccc31)N1CCC[C@H]21	73295720	KOBVAOKRAXQZDQ-RNWIMVQKSA-N	446.506	4.283	30	1	IIEF	
COc1ccc(-c2nn(-c3nc4ccccc4s3)c(O)c2/C=N/C[C@@H]2CCCO2)cc1	103541660	XHZUHMDXPVBXMU-ZZQPOVDQSA-N	434.521	4.461	30	1	IIEF	
O=NCc1cc[n+](CCC[n+]2ccc(/C=N/OCc3c(Cl)cccc3Cl)cc2)cc1	169727031	PGOUHXJZBXDJJL-WGOQTCKBSA-N	445.350	4.476	30	1	IIEF	
Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587121037	OXYXNHQXNODUPR-UHFFFAOYSA-N	447.314	4.145	30	1	IIEF	
CCC#CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1C=O	587880740	AKPKRLZGLNZCEV-UHFFFAOYSA-N	428.315	4.309	30	1	IIEF	
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](CNC3CCN(Cc4ccccc4)CC3)[C@@H]2CC1	40919171	NTBQYPSOKPQVGJ-CAAOAFHJSA-N	438.612	4.076	30	1	IIEF	
CN(c1cc(NC(=O)c2cccs2)ccn1)C1CCN(Cc2cccc(C#N)c2)CC1	45193980	QJYHOTDTFMRDLI-UHFFFAOYSA-N	431.565	4.368	30	1	IIEF	
COc1ccc(CCCC(=O)N[C@@H](N/C(=N/C#N)Nc2ccccc2C)C(C)(C)C)cc1	45506175	FQMPCLYFSSMAJX-QHCPKHFHSA-N	435.572	4.354	30	1	IIEF	
COc1cc(/C=C/C(=O)c2ccccc2OC)ccc1OCCCN1C[C@@H](C)O[C@H](C)C1	1772627470	QUGACEDDVWEABX-FRBHRHKVSA-N	439.552	4.478	30	1	IIEF	
C=C(C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C	2356439929	IJPAWOHKBUAITQ-FIDHIVLXSA-N	446.672	4.469	30	1	IIEF	
Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1	36351974	VRUYZVHIDJWWTM-UHFFFAOYSA-N	447.535	4.450	30	1	IIEF	
COc1cc(C2=C(c3cc(C)c(OC)c(C)c3)[C@@H](OC(C)=O)CC2=O)cc(OC)c1OC	40585278	JBKWPUHKNFNPLJ-IBGZPJMESA-N	440.492	4.153	30	1	IIEF	
Cc1cc(C)cc(NC2=C(NS(=O)(=O)C3CCCCC3)C(=O)c3ccccc3C2=O)c1	169333520	YWERZZQGLCAKPG-UHFFFAOYSA-N	438.549	4.258	30	1	IIEF	
N#Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC(F)(F)F)c1	587892117	YXJPGZQDEHGMIV-UHFFFAOYSA-N	427.209	4.474	30	1	IIEF	
C=CC[C@@H](C(C)=O)[C@@]1(C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962637324	ZEVNPULKLVWARA-WXVUKLJWSA-N	429.513	4.132	30	1	IIEF	
C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@@H]1NC(=O)C#CC	1857644884	IKIIYQAGWPMYCC-FQEVSTJZSA-N	435.487	4.008	30	1	IIEF	
CC(C)Oc1c(O)c(C(=O)Nc2ccc(N=C(N)N)nc2)cc2cc3ccccc3cc12	26168001	MENLBUIMKCRBIQ-UHFFFAOYSA-N	429.480	4.038	30	1	IIEF	
CCOC(=O)c1c(N/C(O)=N/S(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCC2	28565069	HQZJAYWOAZBIGQ-UHFFFAOYSA-N	442.946	4.172	30	1	IIEF	
COc1cc2ncnc(Nc3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO	653701069	MPVHWXZBHXAADR-UHFFFAOYSA-N	428.464	4.356	30	1	IIEF	
N#Cc1ccccc1[C@]1(c2ccccc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12	962657572	BZKNYAJCYJAVGP-NSOVKSMOSA-N	433.511	4.497	30	1	IIEF	
Cc1cc2c(cc1O)[C@@](CCc1ccc(F)cc1)(c1cccc(C#N)c1)N[C@H](C(=O)O)C2	963529905	ZSFXQPZELYDOTA-JYFHCDHNSA-N	430.479	4.187	30	1	IIEF	
CC(=O)OC[C@H](O)COC(=O)C[C@H](C)CC[C@]1(C)C2=CC(=O)CC(C)(C)[C@H]2CC[C@H]1C	2356412045	GJQRIAOKQFVHPL-POYRAUOYSA-N	436.589	4.238	30	1	IIEF	
CCCNCc1ccc(-c2ccc(CN(CCOC)C(=O)c3cccc(C#N)c3)cc2)nc1	45302466	ZLZMZPNOIIGNJH-UHFFFAOYSA-N	442.563	4.409	30	1	IIEF	
C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)C=CC23C[C@@H]4CC(C[C@H](C4)C2)[C@@H]31	103021676	AHOHHOLUYZWALT-DCAICHKYSA-N	439.508	4.102	30	1	IIEF	
CC1=C(C(=O)[C@H](O)C(C)C)O[C@@H](c2c(O)c3c(C)cccc3oc2=O)[C@@H]2[C@@H](C)CC[C@H]12	238739657	DGKDRSQFWYQETD-HDGCVAHASA-N	426.509	4.401	30	1	IIEF	
CCCOc1cc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2cc1Br	587261554	DPTPRUYTZQCGMN-UHFFFAOYSA-N	446.257	4.171	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@H](C=O)c2ncc[nH]2)N1	587791963	NIGFUNVEDJHWHW-FQWGINHLSA-N	428.305	4.072	30	1	IIEF	
COCCSC1=C(C)C(=O)c2ccccc2[C@@]12NCCc1cc3cccc(OC)c3nc12	963041769	YQKJOCVINGPCQZ-SANMLTNESA-N	446.572	4.483	30	1	IIEF	
N#C[C@H](c1ccc(F)c(Cl)c1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1	1772615364	TZUGACGKOBAAFX-LJQANCHMSA-N	440.885	4.044	30	1	IIEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@@H]2C[C@](C)(O)C(=O)O2)C[C@@H](O)C[C@@H]1O	38791655	WMYIVSWWSRCZFA-PWOKUGFWSA-N	444.612	4.220	30	1	IIEF	in-vitro
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC1=C(O)C(=O)C=C(NCCC[S@@](C)=O)C1=O	101671423	GPJGNNXTWYGEKW-OLJJCSIKSA-N	447.641	4.381	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(F)ccc1NC(=O)C(F)(F)F	587893255	XRCUOUFPKZGJLD-UHFFFAOYSA-N	447.215	4.344	30	1	IIEF	
C=CC(C)(C)N[C@H](Cc1ccccc1)C(=O)N[C@@H](c1nc(C(=O)OC)cs1)[C@@H](C)CC	2356787197	BHCCHKMYTWNSMQ-ILZDJORESA-N	443.613	4.299	30	1	IIEF	
CC(C)C1=C[C@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@@H](O)C#Cc2ccccc2)[C@]13C(=O)O	27564529	XOWPLIWTGFHDCN-AIMZDSORSA-N	432.560	4.324	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2cc(F)c(F)c(F)c2)c2cccc(OC)c12	101663501	ODWCBYXCDQTGKU-NVMNQCDNSA-N	433.382	4.303	30	1	IIEF	
C=C(C)[C@H]1Cc2c(O)c(C(=O)[C@H](C)CC)c(O)c(Cc3c(O)c(C)c(CC)oc3=O)c2O1	238738868	IWSMQZHOBSLDCV-KZULUSFZSA-N	442.508	4.327	30	1	IIEF	
COC(=O)c1cc(I)ccc1C#Cc1cc(Cl)ccc1OC	587917910	VZSBYPUXDSLBRS-UHFFFAOYSA-N	426.637	4.140	30	1	IIEF	
C=CC[C@H](C(C)=O)[C@]1(C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C	962637320	ZEVNPULKLVWARA-LJFZDNNRSA-N	429.513	4.132	30	1	IIEF	
CCO/N=C/c1ccc(OCC[C@H](C)CCN2CCN(c3ccnc(OC)c3)C2=O)cc1	1857591662	QDXVWTSWKMBVBX-YRDQYSPCSA-N	440.544	4.198	30	1	IIEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2	2356868926	XGAKOAALUFJLRY-FKBYEOEOSA-N	434.536	4.043	30	1	IIEF	
C=C1C[C@H](OC(C)=O)[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1	14921406	WONFHYBZDPWLNC-CFFNNJMWSA-N	440.536	4.483	30	1	IIEF	biogenic
CCCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)Cc1ccc(OC)c(OC)c1	44221717	GJQQQGAYEBMGJL-VXKWHMMOSA-N	437.621	4.395	30	1	IIEF	
O=C1C=Cc2ccccc2/C1=C/NNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl	101844437	ZDKIDXNJJUMKII-XFXZXTDPSA-N	429.712	4.067	30	1	IIEF	
CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Br)cc2Br)C[C@@H]1C	103245135	CGVJQKNRIDKODW-BJOHPYRUSA-N	431.124	4.296	30	1	IIEF	
COC(=O)c1ccc([C@@]2(CC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587341865	ZDBKLVDCWPTRCW-RCZVLFRGSA-N	431.419	4.486	30	1	IIEF	
Cc1cc(NCCc2c(C)n[nH]c2C)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1	1772656627	MJGLGDLHDFKHSQ-LJQANCHMSA-N	449.950	4.148	30	1	IIEF	
CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3CC=C4[C@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@@]2(C)[C@@H]1C(C)=O	2356607253	RYSWMSREKLGMNT-WDSJFRCXSA-N	442.552	4.132	30	1	IIEF	
COc1cccc(Cn2c(C(=O)NC3CCN(C(C)C)CC3)c(C#N)c3cccc(C)c32)c1	13646546	ZQRWCINGUCSZGO-UHFFFAOYSA-N	444.579	4.481	30	1	IIEF	
CCOC(=O)OC[C@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@@H]1OC(=O)OCC	13783127	OHVPPIHKHZMNOX-QHAWAJNXSA-N	430.497	4.374	30	1	IIEF	
COC(=O)C(=NNc1ccccc1OC)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587104120	NFSMQZADVKGGEZ-UHFFFAOYSA-N	437.455	4.444	30	1	IIEF	
CN(C)CCOc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1Cl	587881340	UMHWXZNZIMBGRJ-UHFFFAOYSA-N	439.770	4.298	30	1	IIEF	
O=C1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CC/C1=C\c1ccccc1	653729318	KPNWEHZMMBQVLY-FRNVZULUSA-N	429.560	4.238	30	1	IIEF	
O=C1C(Cl)=C(Nc2ccc(Br)cc2)C(=O)c2[nH]c(-c3ccncc3)nc21	26156681	CVRJJKIKCJYZCX-UHFFFAOYSA-N	429.661	4.176	30	1	IIEF	
CCCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCCCC3)cnc21	64513323	DKWNMYDVXCDZAI-UHFFFAOYSA-N	444.539	4.372	30	1	IIEF	
COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N[C@@H]2C[C@H]3CC[C@H]2C3)c1	299844874	HCQYLLROILRLQM-VSCJKUSUSA-N	441.535	4.162	30	1	IIEF	
CCOC(=O)[C@@]12Cc3ccc(F)c(c3C1)[C@@H](c1cc(C#N)cs1)N2C(=O)OC(C)(C)C	962704903	IAEXWOMXDUFLAA-AUSIDOKSSA-N	442.512	4.499	30	1	IIEF	
N#Cc1cn2c(NCCc3ccccc3)c(-c3cc4ccccc4n4nnnc34)nc2s1	1857595275	AJGCRFLSCJOXNR-UHFFFAOYSA-N	436.504	4.180	30	1	IIEF	
C=CCN(C)CCN1C(=O)[C@H](O)[C@H](c2ccc(OC)cc2)Sc2cc(Cl)ccc21	27737930	LENOIHWVGXSICW-RTWAWAEBSA-N	432.973	4.007	30	1	IIEF	
CCO[C@H]1c2cc(OC)c(OC)c(OC)c2C2(C=C(OC)C(=O)C(OC)=C2)C[C@@H](C)[C@@H]1C	85759105	FGZKXUROJBFZIA-ZCCHDVMBSA-N	446.540	4.347	30	1	IIEF	
O=C1C[C@H](SCCO)/C(=C/C#Cc2ccccc2)[C@H]1[C@@H](SCCO)c1ccccc1	169338357	SWNANCWGLJBPGA-LFYQWEIWSA-N	438.614	4.114	30	1	IIEF	
Oc1nc(NCc2ccccc2)c2nc(CCCCCC#CCO[C@H]3CCCCO3)nc-2[nH]1	586908379	ACGFNGCKADADTE-OAQYLSRUSA-N	449.555	4.272	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(Cc3ccc(C#N)cc3)CC2)N1	587767660	JQARRSPBSNEDIN-OAHLLOKOSA-N	428.349	4.485	30	1	IIEF	
O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(F)cc3)n2)cn1)NO	1857605404	JHAWARWGHKZRPV-UHFFFAOYSA-N	433.875	4.019	30	1	IIEF	
O=C1C(N[C@H](Cc2ccccc2)C(=O)Nc2cc(F)cc(F)c2)=C/C(=N/O)c2ccccc21	1857618393	YFYKZIKUQVTAMG-XEXRALGBSA-N	447.441	4.063	30	1	IIEF	
C=C1[C@H]2[C@H](CO)C[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)(C1(C)C)[C@@]2(O)OC	2356373678	FUHJMCGSRIWMEM-QYNQJEERSA-N	436.548	4.107	30	1	IIEF	
O=C1C[C@@H](SCCO)/C(=C/C#Cc2ccccc2)[C@H]1[C@@H](SCCO)c1ccccc1	27894380	SWNANCWGLJBPGA-FNSUKJHMSA-N	438.614	4.114	30	1	IIEF	
Cc1ccc(OCc2ccccc2)c(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1	36475945	SJLNUFQJFJWDEH-ZZIIXHQDSA-N	430.552	4.360	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC(C)C)[C@@H]2c1ccc(N(C)C)cc1	82231004	SJGURFLMACIANC-LHIAULDTSA-N	440.540	4.158	30	1	IIEF	
C/C1=C/[C@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](OC(=O)c4ccccc4)[C@@H](C)C[C@]3(O)C1=O)C2(C)C	169309083	DUFROUYQIBXFJS-HLMVXVRJSA-N	438.564	4.338	30	1	IIEF	
N#Cc1nc(Cl)cc2nc([C@@H]3C[C@H]4CCCC[C@@H]4N3S(=O)(=O)c3ccccc3)[nH]c12	586960775	OLWLVNXPXKUARK-BVGQSLNGSA-N	441.944	4.177	30	1	IIEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc2c(=O)c3c([nH]c12)CCC3	587886571	LNOGFDZJZVUHOQ-UHFFFAOYSA-N	439.342	4.342	30	1	IIEF	
C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@H]2[C@@H](C)OC(=O)[C@]2(CN)CC1(F)F	1772578700	GPMFKZJCVQKCNZ-KPNPOCQCSA-N	437.490	4.431	30	1	IIEF	
Cc1ccc(S(=O)(=O)NN=C(c2ccccc2)c2ccccc2Br)cc1	2356870108	XNIQVHLHSVQMIX-UHFFFAOYSA-N	429.339	4.488	30	1	IIEF	
CCO[C@@H]1c2cc(OC)c(OC)c(OC)c2C2(C=C(OC)C(=O)C(OC)=C2)C[C@@H](C)[C@@H]1C	85759103	FGZKXUROJBFZIA-GTQRCTGISA-N	446.540	4.347	30	1	IIEF	biogenic
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)CC(C)C)[C@@H]1[C@H]2OC(=O)CC(C)C	139671849	XQUCEAPYLJBLPF-XJCRMMDMSA-N	434.573	4.458	30	1	IIEF	
Cc1cc(C(=O)O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2n1	587884242	GPJAUZAXFRKEFU-UHFFFAOYSA-N	427.287	4.259	30	1	IIEF	
CC1(C)CNc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc(C(=O)O)c21	587886744	XMBTZDGHVVYJEA-UHFFFAOYSA-N	431.319	4.105	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(NC2CCCC2)c([N+](=O)[O-])c1	587887291	IZRMQDZAYKDPGP-UHFFFAOYSA-N	447.322	4.362	30	1	IIEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](OC(=O)[C@H](C)[C@H](O)C=CC=CC[C@H](C)O)[C@H]2C	2356558716	JRJUFEPZJLDKBP-FPUNLMEJSA-N	430.585	4.450	30	1	IIEF	
O=C(Cc1ccccc1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4cccc(F)c4)cc3[C@@H]21	95878491	IQSDTSTUVVOZGF-KODFZCBSSA-N	440.518	4.144	30	1	IIEF	
CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3ccccc3F)S2)S[C@@]1(C)c1ccccc1	1857650612	FCAPUFHVWJKRAO-ZIBIDDQLSA-N	440.525	4.125	30	1	IIEF	
C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)(C1(C)C)[C@@]2(O)OC	2356373677	FUHJMCGSRIWMEM-LWKGULTFSA-N	436.548	4.107	30	1	IIEF	
CC1=C[C@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	2356762294	NJSKMVNOKHEUGO-GVAUOCQISA-N	444.579	4.244	30	1	IIEF	
CCCCCCCCCCCCCCC1=C(OC)C(=O)C2=C(NCCS2(=O)=O)C1=O	101951410	VSDJYGJJWHRIGY-UHFFFAOYSA-N	439.618	4.360	30	1	IIEF	
Cc1ccc(NC(=O)CSCCc2nc3cc(C#N)cc(Br)c3[nH]2)cc1	586970520	LPNQCHSYEAUVFJ-UHFFFAOYSA-N	429.343	4.420	30	1	IIEF	
C=C(Br)[C@H]1c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1	963416261	OBTQFAIYIUMASG-HKUYNNGSSA-N	425.282	4.269	30	1	IIEF	
C=C[C@]1(C)CC[C@H](C=CC=CC(C)(C)O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2OC(C)=O)C[C@@H]1C(=C)C	2356669745	LYLYVDNCRXWQPN-STZWBWMLSA-N	448.600	4.089	30	1	IIEF	
CC(C)(CO)CNC(=O)c1cc2cc(C#N)ccc2n1Cc1cccc(OC(F)(F)F)c1	68267215	YSVLXDHZTYHVCF-UHFFFAOYSA-N	445.441	4.208	30	1	IIEF	
CC(C)(C)c1nc2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ncc(C=O)c2o1	587889637	QOIBVVVESHOUTP-UHFFFAOYSA-N	444.318	4.350	30	1	IIEF	
Nc1c(C(=O)O)sc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc12	587898112	COGSVVVLMCQUIE-UHFFFAOYSA-N	433.316	4.199	30	1	IIEF	
Cc1cc2c(cc1F)[C@@H](c1ccc(B3OC(C)(C)C(C)(C)O3)cc1OC(C)C)NCC2	962296181	FGIVUNSYBHBVBY-HSZRJFAPSA-N	425.353	4.456	30	1	IIEF	
CC[C@H]1CN(C)[C@H]2Cc3c([nH]c4ccccc34)/C(=N/N=C\c3ccc[nH]3)C[C@H]1[C@H]2C(=O)OC	1857647136	RZNKDXRDNOZATE-WKYPDPEVSA-N	445.567	4.011	30	1	IIEF	
C[C@H]1[C@]2(CC[C@](C)(CO)O2)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]21O	2356413926	MJWCLSBMPLOHJT-OBILRIGRSA-N	444.612	4.152	30	1	IIEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(SC)cc1	82159124	OUUYOVBJHCIPIH-CCPTVDRVSA-N	429.538	4.425	30	1	IIEF	
O=C(c1ccccc1F)N1CC[C@@H]2[C@@H](CO)Nc3ccc(C#Cc4ccc(F)cc4)cc3[C@@H]21	95878340	IDYYQGWMPBEZJG-LPPUWEFUSA-N	444.481	4.354	30	1	IIEF	
N#Cc1ccc(-c2ccc3c(c2)[C@H]2[C@H](CCN2C(=O)c2ccc(F)cc2)[C@@H](CO)N3)cc1	95878430	VNCYIMGISKVFKO-NQHRYMMQSA-N	427.479	4.354	30	1	IIEF	
CCOC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2CC[C@]3(C)[C@@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12	253638532	PIZHCOYTRVTFCP-WMEFANMASA-N	426.553	4.239	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587344858	NZAICBDIJFGDRX-CCQPRUGESA-N	438.455	4.019	30	1	IIEF	
CCOC(=O)c1ccc2nccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2c1	587888159	IQMPESXYMHZLII-UHFFFAOYSA-N	441.314	4.429	30	1	IIEF	
COc1ccc(CN2C(=O)c3ccccc3[C@@H](/C=N/OCc3ccc(C)cc3)C2=O)cc1	13858367	LCNDJLGADXGUPA-CYUILNSLSA-N	428.488	4.472	30	1	IIEF	
CC(C)n1cc(C(=O)O)c(=O)c2ccc(Oc3ccnc(Nc4ccc(C#N)cc4)n3)cc21	473133368	YXNPTGMYOKSAGR-UHFFFAOYSA-N	441.447	4.478	30	1	IIEF	
COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Cl)cc1[N+](=O)[O-]	587877676	RFOIMAOVGQGVGJ-UHFFFAOYSA-N	427.671	4.274	30	1	IIEF	
Nc1cc(-c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2Cl)[nH]n1	587881202	PWWMXHOVXBUBFO-UHFFFAOYSA-N	433.726	4.330	30	1	IIEF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@H]1c1ccc(N2CCOCC2)cc1O	963198774	WRAPWFFUNZYDFT-AHKZPQOWSA-N	425.532	4.441	30	1	IIEF	
CCC(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1	1857774532	IUNGMCZDZCURDO-UHFFFAOYSA-N	429.524	4.122	30	1	IIEF	
CC=CC(=O)[C@H](C)C1=CC(=O)C2=C(O[C@]34CC[C@H](O)C(C)(C)[C@@H]3CC[C@@H](C)[C@]4(C)C2)C1=O	2356475235	UNXQMRVMBDHLTF-KSQXPDPSSA-N	440.580	4.492	30	1	IIEF	
C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=NO)[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O	2356711352	UVCZBQKGSYAGJD-XHSWOHASSA-N	444.660	4.147	30	1	IIEF	
CC(C)CC=C[C@@](C)(O)[C@@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356760960	VRJOPOAHNDVYID-UXBRPGBTSA-N	428.613	4.207	30	1	IIEF	
CCCCC(C)(C)[C@@H](NC(=O)c1ccc(Cl)cc1)N/C(=N/c1cccnc1)NC#N	13588838	YZTXIUCAYUNLHB-FQEVSTJZSA-N	426.952	4.355	30	1	IIEF	
CCC(CC)/[N+]([O-])=C1\C(=O)N(Cc2nc3ccccc3n2CCCOC)c2ccccc21	43120320	BMCGZBRXFQIAEB-RMLRFSFXSA-N	434.540	4.108	30	1	IIEF	
O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(OC3CCCC3)cc2)cc1)NO	59278861	BEFCXNXLZSESRD-QUQKUNPASA-N	432.520	4.346	30	1	IIEF	
Cc1cc(C)cc(NC2=C(NS(=O)(=O)c3ccccc3C)C(=O)c3ccccc3C2=O)c1	169333523	UKHIBKLVQPEPMV-UHFFFAOYSA-N	446.528	4.293	30	1	IIEF	
C=CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2)[C@@H](C#N)[C@H]1c1ccco1	169690433	OPIZPEPZFVCAHS-UWJYYQICSA-N	435.505	4.290	30	1	IIEF	
Nc1cc(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1OCC(F)(F)F	587893202	WZNDYCTUSHHJSN-UHFFFAOYSA-N	449.231	4.366	30	1	IIEF	
N#Cc1cccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)CCc3ccccc3)on2)c1	61926644	NYNKJZZRDUAAQO-JOCHJYFZSA-N	428.492	4.485	30	3	IIEF	
NCc1ccc2c(c1)C1(CCN(C(=O)c3ccc(C#Cc4ccccc4Cl)o3)CC1)CO2	29126467	CEHNKAZEKOMTRT-UHFFFAOYSA-N	446.934	4.358	30	1	IIEF	
CC[C@@H]1C(=O)N(CCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1	38148615	WOCYCYVDERBJIY-FKSYRZLGSA-N	425.920	4.249	30	1	IIEF	
CC1(C)C=CC(=O)[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	100234538	VOKBOMKQXKLQSI-XFBYTGLDSA-N	438.520	4.198	30	1	IIEF	in-vitro
CCCCOc1cc(C(=O)N(Cc2ccc(Oc3ccc(C#N)cc3)cc2)C(C)=O)n(C)n1	103185337	ONXZVLFJJWHMLO-UHFFFAOYSA-N	446.507	4.452	30	1	IIEF	
C[C@H]1/C(=N/N2C(=O)CNC2=S)C[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1	195270009	DODBARXJZOZRNB-JORZTUPXSA-N	447.391	4.478	30	1	IIEF	
CN(C)/N=C(/C[C@](CF)(N[S@](=O)C(C)(C)C)c1cccc(F)c1F)C(F)(F)F	223521152	DOMAEUAPMZIXDO-KVGZYLRZSA-N	431.446	4.051	30	1	IIEF	
CC1(C)C(=O)C=C[C@@]2(C)C1=CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	238752743	DINLEWSRQRXQCK-RRPMUHDTSA-N	436.504	4.118	30	1	IIEF	
Cc1[nH]c2c(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1CC(=O)O	587895064	BHBDLEKKFZRIQR-UHFFFAOYSA-N	447.293	4.260	30	1	IIEF	
CC(=O)Cc1cc(O)cc(O)c1C[C@H](C)C(=O)[C@H](C)C(=O)/C(C)=C/C(C)=C/[C@H](C)[C@H](C)O	1857575753	OKDIRXPPBVQCFV-UETQVMMQSA-N	444.568	4.092	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@@H](C)CC[C@H](OC(=O)/C(C)=C/C)[C@H]1[C@@H]2OC(=O)/C(C)=C/C	13299780	SRBBDMVRDLLMJD-PMMWVAISSA-N	430.541	4.298	30	1	IIEF	in-man
Fc1ccc(/C(Cn2ccnc2)=N/O[C@H](Cn2ccnc2)c2ccc(F)cc2F)c(F)c1	27553908	YKXDRMHJZOJDLE-PJZBTWFMSA-N	443.404	4.498	30	1	IIEF	
C=C1[C@@H](O)CC[C@]2(C)[C@H]1[C@@H]1OC(C)(C)O[C@]13CC(=O)C(C)=C([C@H]1OC(C)(C)O[C@@H]12)C3(C)C	31852814	XJGPBSYSHGUSPT-UCNCCPTASA-N	446.584	4.059	30	1	IIEF	
Cc1c(Nc2c(C#N)cnc3sc(/C=C/C(=O)N4CC[C@H](O)C4)cc23)ccc2[nH]ccc12	40918946	HAWYDMHDXJUGRR-AUYOJAJCSA-N	443.532	4.308	30	1	IIEF	
N#Cc1ccc(Nc2nccc(Oc3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3)n2)cc1	473132464	SWCIEOAKLUOHKG-UHFFFAOYSA-N	439.431	4.232	30	1	IIEF	
CC(=O)c1ccc2c(c1)[C@]1([C@@H](C#N)CCC1(C)C)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2	962617866	CTQDBJDJUPCKCI-VUMVONDWSA-N	426.513	4.291	30	1	IIEF	
COc1cc2c(cc1OC)C(=O)/C(=C/C1CCN(Cc3cc(=N)c4ccccc4[nH]3)CC1)C2	1857631443	LCWJAHTZACCSBC-YBFXNURJSA-N	443.547	4.242	30	1	IIEF	
CC(=O)N1N=C(N=C2NC(=O)/C(=C/c3ccc(C)cc3)S2)S[C@@]1(C)c1ccccc1	1857769225	BIMVYPZHJYYEBT-CHMLTUNVSA-N	436.562	4.294	30	1	IIEF	
CC[C@H](C)C(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)C(=O)CC[C@H]2O[C@@]21C	2356566986	BVRLIAHAPALMLE-PXNOCEGFSA-N	446.540	4.395	30	1	IIEF	
O=P(O)(O)C(F)(F)c1cccc(-c2ccc(CO/N=C/c3ccc(CO)o3)cc2)c1	71329802	JLUPCFGZMXWKHG-FOKLQQMPSA-N	437.335	4.217	30	1	IIEF	
CN(C)c1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(-n3ccnn3)c1)=N2	101160105	AKHVLIYLESRYKL-UHFFFAOYSA-N	446.514	4.196	30	1	IIEF	
CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(Br)cc2Br)C[C@H]1C	103245130	CGVJQKNRIDKODW-RFAUZJTJSA-N	431.124	4.296	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(NS(=O)(=O)c2ccc(N)cc2C)cc1	587919637	RNYARWZYIGKIGS-UHFFFAOYSA-N	426.925	4.440	30	1	IIEF	
Cc1c([C@H]2N[C@H](C(=O)O)Cc3ccc(Oc4ccc(O)cc4)cc32)c2ccccn2c1C#N	962921014	FQACRDICEUBAOF-OFVILXPXSA-N	439.471	4.306	30	1	IIEF	
COc1ccc(/C=C/C(=N/Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1OC	40846491	TVOIBTJSCCYECN-HWSJZFCISA-N	440.503	4.480	30	1	IIEF	
N#Cc1nc(Cl)cc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c12	587154157	LCZLNIPJURRULR-UHFFFAOYSA-N	427.848	4.090	30	1	IIEF	
CCCOc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C=O)cc1OC	587877300	CTKCNAIXOMHFFA-UHFFFAOYSA-N	434.319	4.314	30	1	IIEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)cc1C(=O)O	587877791	GHURDUSGWPCYMG-UHFFFAOYSA-N	426.683	4.064	30	1	IIEF	
CC(C)Oc1ccc([C@@]2(CC#N)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1	962624475	CMRFKCRWCGKYQX-PZJWPPBQSA-N	434.414	4.129	30	1	IIEF	
CC(C)Oc1ccc([C@@]2(CC#N)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)cc1	962624477	CMRFKCRWCGKYQX-TZIWHRDSSA-N	434.414	4.129	30	1	IIEF	
N#C[C@H](F)[C@@]1(c2ccc(Cl)cc2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962696004	JSSAXHAYIIGKAA-RYRKJORJSA-N	430.760	4.202	30	1	IIEF	
C[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(NO)CC1(F)F	1772644102	PYEHENFTKJYLLM-KJQHQIRPSA-N	439.462	4.204	30	1	IIEF	
CC1(C)O[C@@]23O[C@H]1C(=O)C=C2[C@@H]1CC[C@@H]2Cc4c([nH]c5ccccc45)[C@]2(C)[C@]1(C)C[C@H]3O	2356369635	SMUWWVMLCRYVKW-KVVLLOQNSA-N	433.548	4.178	30	1	IIEF	
Cc1ccc(C=NN2CC(=O)N3[C@H](Cc4c([nH]c5ccccc45)[C@H]3c3ccccc3)C2=O)cc1	2356517876	WWRRANZAOUJFAI-SHQCIBLASA-N	448.526	4.195	30	1	IIEF	
N#Cc1c(-c2ccc(NC(=O)CCN3CCCCC3)cc2)cc(-c2ccccc2O)nc1N	13488173	ZIQRCRLKOKPCOL-UHFFFAOYSA-N	441.535	4.390	30	1	IIEF	
COc1cccc(-c2cc(C#N)ccc2C#C[C@](O)(c2ccc(C#N)cc2)c2cncn2C)c1	13488761	XWDXWBALIUAPLO-NDEPHWFRSA-N	444.494	4.127	30	1	IIEF	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2c[nH]c3c(C#N)cccc23)C(F)(F)F)c(C)c1	88265811	NHIKVVXPLBWTNX-GOSISDBHSA-N	435.471	4.417	30	1	IIEF	
OC[C@H]1[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@H]2CN(CCC(F)(F)F)CCCCN21	95876951	CHIYZMKJZBAWLO-SGNDLWITSA-N	434.546	4.405	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c([C@@]2(CC#N)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587793205	QRRNRNZDIVEPAW-MQJDWESPSA-N	448.336	4.401	30	1	IIEF	
CC[C@H]1OC(O)=C2C1=NC1=C(C(=O)C(C)(C)OC1)[C@H]2c1ccc(F)c(Br)c1	40812656	PIRPMAZXSSPTGR-ZIAGYGMSSA-N	436.277	4.337	30	1	IIEF	
CN(c1cc(NC(=O)c2ccc(F)cc2)ccn1)C1CCN(Cc2ccc(C#N)cc2)CC1	45228761	RCRNIQAIVFIJFY-UHFFFAOYSA-N	443.526	4.445	30	1	IIEF	
C[C@]12CCC[C@@H]3C[C@@]4(O1)[C@@H]1CCC[C@@H](Cc5ccc(O)cc5CC#C[C@@H]4[C@@](N)(CCO)[C@@H]32)C1	85543164	NYEAHHLFXBAFLV-MAKWEANOSA-N	449.635	4.344	30	1	IIEF	biogenic,in-vitro
N#C[C@H](F)[C@@]1(c2ccc(Cl)cc2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962696003	JSSAXHAYIIGKAA-BQFCYCMXSA-N	430.760	4.202	30	1	IIEF	
COc1ccc(C=CC(=O)c2ccccc2)cc1CN1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	2356385000	FLXGHFQBYWTLAK-GGAORHGYSA-N	440.543	4.372	30	1	IIEF	
N#C[C@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1	95897568	RIMLVFYSAWNNSE-SDHOMARFSA-N	443.453	4.249	30	1	IIEF	
N#Cc1cc(Cl)c2[nH]c([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc2c1	587169694	HTXBLOKUIGUNLL-LJQANCHMSA-N	440.887	4.295	30	1	IIEF	
COc1ccc(S(=O)(=O)Nc2ccc(C#Cc3cc(Cl)ccc3OC)cc2)cc1N	587919723	UGASBLQRQMSFGI-UHFFFAOYSA-N	442.924	4.140	30	1	IIEF	
N#C[C@H]1CCC[C@]12c1[nH]c3ccccc3c1C[C@@H](C(=O)O)N2C(=O)c1ccc(Cl)cc1	963007275	CJIGURWEOFVXQU-ZNSVGSLASA-N	433.895	4.492	30	1	IIEF	
CCC(=O)O[C@H]1[C@H]2[C@@H]3O[C@@]3(C)CC[C@H]3[C@@H](C=C(C)C(=O)[C@@]2(OC(C)=O)C[C@H]1C)C3(C)C	2356553847	FJUTYVOFDSVDGI-JTUBVEALSA-N	432.557	4.005	30	1	IIEF	
CO/N=C(/c1ccc2[nH]c3c4c(c5c(c3c2c1)CNC5=O)-c1cn(C)nc1CC4)C(C)C	29041256	OKFRLDRBRRTBBF-BYNJWEBRSA-N	427.508	4.070	30	1	IIEF	
CC(C)CCCCCCCCCC[C@@]1(O)C=CC2=[N+](CCCCCN=C(N)N)CCCN21	38576847	XLNWHSAOARGWBP-AREMUKBSSA-N	448.720	4.362	30	1	IIEF	biogenic
COc1ccc(Cl)cc1C#Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1	587905806	IOZVLMDBFPEFLK-LJQANCHMSA-N	429.900	4.269	30	1	IIEF	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(C#Cc2cc(Cl)ccc2OC)cs1	587918753	HNPFXPPSXKVQLK-LJQANCHMSA-N	430.913	4.001	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(/C=C2\SC(=S)NC2=O)c(OC)c(OC)c1	587921267	UOCSEAKGZJNJNI-WQRHYEAKSA-N	445.949	4.254	30	1	IIEF	
N=[S@](=O)(O)c1ccc(NC(=O)c2ccc(N=C3C(=O)Nc4ccc(F)cc43)cc2)cc1	653693466	WQBFMGOWUXIOSW-UHFFFAOYSA-N	438.440	4.030	30	1	IIEF	
Cc1ccc(CC[C@]2(c3ccc(C#N)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)cc1	963527754	QOABZTZVDXGGRB-WNCULLNHSA-N	426.516	4.356	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)/C=C/c1ccc(OCC)cc1)=CCC[C@@]1(C)O[C@@H]21	1857596624	LQRMGZICVWJSQC-NIKWYIFWSA-N	438.520	4.397	30	1	IIEF	
CC1(C)O[C@@]23C[C@H]4CC[C@H](CO)[C@@](N)([C@H]41)[C@H]2C#CCc1cc(O)ccc1C[C@H]1CCC[C@H]3C1	2356483867	AYCHTKCSJIOQGF-JKJRZPRISA-N	449.635	4.200	30	1	IIEF	
CS(=O)(=O)c1ccc(Cc2n[nH]c(=S)n2/N=C/c2ccc(-c3ccccc3)cc2)cc1	98083885	OOPKUQIZULKYJG-LFVJCYFKSA-N	448.573	4.484	30	1	IIEF	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cc(C#N)cc(Br)c4[nH]3)cc2N1	587127505	ZRNWAFJGKDHCLR-KRTXAFLBSA-N	425.212	4.368	30	1	IIEF	
CCCCn1nnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21	587896041	MWCQIWQKPHQFLD-UHFFFAOYSA-N	433.314	4.388	30	1	IIEF	
Cc1cc(OCc2nnc(S[C@H]3C=CCCC3)n2-c2cccnc2)ccc1C#CCN	621485669	FDIRLYNFIQISHN-QFIPXVFZSA-N	431.565	4.061	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC=C(C)[C@H](O)[C@@H]3[C@H](O)[C@@H](C)C[C@@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	2356382718	LIXVTMWBYCIOIH-CQCBLURBSA-N	438.564	4.098	30	1	IIEF	
N/C(=N\CC(F)(F)F)c1ccc(-c2ccc(C3=CC[C@](O)(CC(=O)O)CC3)cc2)cc1	13739730	WBDSCQTTXIHAME-JOCHJYFZSA-N	432.442	4.394	30	1	IIEF	
O=C1CSCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(O)CSCC1=N2	26951133	PYUGOEDWHRQHQM-HNNXBMFYSA-N	426.332	4.255	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](OC(=O)CCCCC)C1=CCOC1=O	28956277	DYCJVCVWQNHRAI-BQFZYXLFSA-N	448.600	4.094	30	1	IIEF	
CCCCCCCCOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc[n+](C)c1	43799661	PUDKAZITYUDIFC-DEOSSOPVSA-O	436.576	4.237	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/OC[C@@H]2CCCCO2)[C@]13C(=O)O	100992904	QOXACDYPUSFIJT-IVRMMRFISA-N	443.584	4.483	30	1	IIEF	
CC(C)=CC(=O)c1cccc2c3c([nH]c12)C(C)(C)[C@H]1C[C@@]24C[C@H](C)CN2C[C@@]1(C3)NC4=O	2356353889	UEDWZMYNGYEVPL-AEAWOLCFSA-N	431.580	4.120	30	1	IIEF	
C=C(C=C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C	2356439928	IJPAWOHKBUAITQ-DMCBDVDTSA-N	446.672	4.469	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@]2(C)O[C@@H]2C)C=C(C)[C@H]2CC(=O)C(C)=C[C@H]2C1(C)C	2356693990	SBTXOKNDHYECQS-RXXQYXTCSA-N	430.541	4.091	30	1	IIEF	
O=C(/C=C(/CN1CCC(O)(c2ccc(Cl)cc2)CC1)SCCO)c1ccccc1	13734699	JRUVHLFZMXLTIT-PGMHBOJBSA-N	431.985	4.116	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/O[C@@H]2CCCCO2)[C@]13C(=O)O	138250720	HUWZSADBZHWVIU-GMSOFVCSSA-N	429.557	4.440	30	1	IIEF	
N#Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(Br)c1O	587876611	JISIVUSCYGMTLR-UHFFFAOYSA-N	438.108	4.044	30	1	IIEF	
COc1cccc(-c2nc(C3(C(=O)Nc4ccc(C(=O)NO)cc4)CCCC3)cs2)c1	1911582023	XCNHULIUIMHZIJ-UHFFFAOYSA-N	437.521	4.388	30	1	IIEF	
CN(C)c1ccc([C@H]2C/C(=C3/C(=O)Oc4ccccc4C3=O)NN2c2ccccc2)cc1	103915857	KBTASRDGFVTVET-KEPZKYLNSA-N	425.488	4.265	30	3	IIEF	
CN(C)c1ccc(C#Cc2nc3cc(F)ccc3nc2OCCCN2CCCCC2)cc1	64548321	JDAUTRPDZLXABY-UHFFFAOYSA-N	432.543	4.490	30	1	IIEF	
C[C@H]1[C@@H](NC(=O)c2cnc(N3CCCC3)nc2-c2ccc(C#N)cc2)C[C@H]2C[C@@H]1C2(C)C	82159549	BXJMYJVEUNSSQN-MWRLGJARSA-N	429.568	4.416	30	1	IIEF	
CN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1	169352062	GYFZOMCNOOGJCR-JYFOCSDGSA-N	436.468	4.465	30	1	IIEF	
C#CCNC(=O)Nc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587752243	DLSDYHSQBVPDKB-ASSNKEHSSA-N	430.321	4.141	30	1	IIEF	
N#Cc1ccc2[nH]c(C(=O)N3CC(=O)N(Cc4ccccc4)[C@@H](Cc4ccccc4)C3)cc2c1	1857554104	GTCZYIPZLDLBCT-DEOSSOPVSA-N	448.526	4.135	30	1	IIEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C[C@H](OC(C)(C)C(=C)C)C=C(C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]12	2356610548	OWUNUJFLFCRQGY-IYSQWMHPSA-N	432.557	4.049	30	1	IIEF	
COc1cc([C@H]2Oc3c(c(OC)cc(O)c3C(=O)C=Cc3ccccc3)C[C@H]2O)ccc1O	2356645782	DOVZXLLTBZQJDB-PXDATVDWSA-N	448.471	4.048	30	1	IIEF	
CC(C)(C)c1ccc(CC/N=C(\S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1	13672850	VUZCEJJRXIYWBZ-UHFFFAOYSA-N	437.606	4.113	30	1	IIEF	
Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Cc2ccccc2)[C@H](c2ccccc2)C1	29128396	CSBGHDWYVFPBNH-VWLOTQADSA-N	437.547	4.372	30	1	IIEF	
O=C(Nc1ccc(F)cc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4CC4)cc3)[C@@H]2C1	95875185	NLUGONYAXCYBDK-GSDHBNRESA-N	447.554	4.044	30	1	IIEF	
CC1(C)C=CC(=O)[C@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	102660138	VOKBOMKQXKLQSI-JOTSPMGASA-N	438.520	4.198	30	1	IIEF	
CC(=O)O[C@H]1C[C@]2(C)[C@H](CC[C@H]3O[C@@]32C)[C@@]2(C[C@@H](c3ccoc3)O[C@@H]2OC(C)=O)[C@@H]1C	102921900	VUPLMTRSSLQGTH-MEQHHEJMSA-N	432.513	4.162	30	1	IIEF	
CC(C)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1	118184979	JFCXPZNJYYYVEJ-GJZGRUSLSA-N	432.284	4.229	30	1	IIEF	
Cc1nn(Cc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)c(C)c1N	587884557	MTGRZXAKUXOLEP-UHFFFAOYSA-N	441.362	4.148	30	1	IIEF	
C#CCCCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(OCC)cc1	1857593181	DKPZCKHZDKQCOY-UHFFFAOYSA-N	437.945	4.365	30	1	IIEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O[C@@H](C(=O)OCC)c1ccccc1)C(C)=CCC[C@@]1(C)O[C@H]21	1857757606	SIJOMZBSBXQMFT-JSWPWIJPSA-N	426.509	4.062	30	1	IIEF	
CCC(=O)C=CC=C[C@H](OC(C)=O)[C@@H](C=CC=CCC=CCCCC(=O)OC)OC(C)=O	2356611763	JPOQCKMIOBGSRK-RPWUZVMVSA-N	446.540	4.343	30	1	IIEF	
CCCC/N=C(\N)c1ccc(N2CCCN(c3ccc(/C(N)=N/CCCC)cc3)CC2)cc1	25992157	QUYQIACDGIMYCS-UHFFFAOYSA-N	448.659	4.414	30	1	IIEF	
CCCCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1	29389816	DLSHWTXXGZXIQU-KRWDZBQOSA-N	427.563	4.025	30	1	IIEF	
C=C1[C@H](O)CCC(C)(C)[C@H]1Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O	43016086	OISBJOVEPZACQR-JKSUJKDBSA-N	438.476	4.178	30	1	IIEF	biogenic
CC1(C)O[C@]23[C@H]4CC[C@@H]5[C@H](CCC[C@H]52)Cc2ccc(O)cc2CC#C[C@H]3[C@@](N)(CCO)[C@H]1C4	85543171	MPGAEWDHGTYKQH-YNBGELFLSA-N	449.635	4.200	30	1	IIEF	biogenic,in-vitro
CN1O[C@]2(N=C1N)c1cc(-c3cccc(C#N)c3)ccc1C[C@@]21CCc2c(F)cccc2C1	140457294	CWXKTVRWUFSCCA-RRPNLBNLSA-N	438.506	4.440	30	1	IIEF	
CC(=O)CCC(=O)OCC[C@@]12C[C@H]3[C@H](C)CC[C@H]3[C@@]3(C=O)C[C@H]1C=C(C(C)C)[C@]23C(=O)O	194953505	SCBRQYALIKAGRM-RXYVUUPESA-N	444.568	4.214	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(c2cncc(Br)c2)N1	587684826	PSLWSMCSSIIDND-DYZYQPBXSA-N	439.126	4.437	30	1	IIEF	
COc1ccc([C@@H](O)C(F)(F)F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587891388	BPKYKRMDQCNSKI-LJQANCHMSA-N	446.252	4.308	30	1	IIEF	
N#Cc1cn([C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c2nc(-c3c[nH]c4ncc(F)cc34)ncc12	1857614215	IEMDOPPDKYNLJS-UHBICSCXSA-N	430.443	4.047	30	1	IIEF	
COc1ccc(-c2ccc3nc(N(C)CCCN(C)C)nc(N(C)CCC#N)c3c2)c(C)c1	1911582265	RVHJZHWUOMVYGN-UHFFFAOYSA-N	446.599	4.352	30	1	IIEF	
C=C(C)CCC[C@H](CO)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O)[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	2356306219	HNQRMOJTAJJNGJ-JPYLMLAHSA-N	434.661	4.303	30	1	IIEF	
CC(=NO)[C@@]1(N2[CH]C=CC=C2)[C@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356543552	QFKIDMVWJAWKBX-XRAHEMMWSA-N	425.593	4.417	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1[C@H](OC(=O)[C@]2(C)O[C@@H]2C)C=C(C)[C@@H]2CC(=O)C(C)=C[C@@H]2C1(C)C	2356693983	SBTXOKNDHYECQS-DWXXRNBISA-N	430.541	4.091	30	1	IIEF	
CSc1ccc(N2C(=O)C(=O)[C@@H](C(=O)CC(C)C)[C@@H]2c2ccccc2OCC#N)cc1	169696457	NPXVGTAVYGRYGC-VXKWHMMOSA-N	436.533	4.199	30	1	IIEF	
O=Cc1c(Br)cccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587877652	QTWHLZTYGMWUNW-UHFFFAOYSA-N	425.109	4.279	30	1	IIEF	
N#Cc1ccc(N2CCN(CCCCCC(=O)N[C@H]3CCCc4ccccc43)CC2)cc1	13586558	SUIRQMAMPLLXCL-SANMLTNESA-N	430.596	4.434	30	1	IIEF	
CCN(CC)c1ccc(-c2nc(Nc3ccc4oc(=O)ccc4c3)nc(O)c2C#N)cc1	72118682	JCWZAKOOCPPMJY-UHFFFAOYSA-N	427.464	4.417	30	1	IIEF	
CC1(C)CC=C(c2cc([C@]3(O)C[C@H]4C=C[C@@H](C3)O4)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1	100619483	KXPTVZLFHYVEEA-WAQNLRHXSA-N	444.535	4.432	30	1	IIEF	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H]2C=C[C@]3(C)[C@H]([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@H]12	253634481	OFVRXMCBGYLWFO-VZNNMGDNSA-N	426.578	4.484	30	1	IIEF	
COc1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N	473200971	MRZGQDBTSORKNA-UHFFFAOYSA-N	433.848	4.347	30	1	IIEF	
O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC(F)(F)F)c1	587891961	UPOBALIZAVUBNS-UHFFFAOYSA-N	430.209	4.415	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1	587921321	WADBSYYTFXVYAH-ZDLGFXPLSA-N	443.933	4.034	30	1	IIEF	
Cc1ccc(NC(=O)Nc2cccc(C#Cc3cncc(C(=O)N=S(C)(C)=O)c3)c2)cc1	1772597216	VCNXGTUNBURRIV-UHFFFAOYSA-N	446.532	4.302	30	1	IIEF	
CC1=C[C@H](O)[C@@H]2[C@]3(C)C=CC(=O)C(C)(C)[C@@H]3CC[C@@]2(C)[C@]12Cc1c(c(C)c(C)oc1=O)O2	2356549992	AEGIBONSXCYUQG-VUXJGPLQSA-N	438.564	4.455	30	1	IIEF	
C=C(C)[C@H](O)CCC(C)=CCc1c(OC)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12	2356710708	PNSUKASXPDTEFK-MRXNPFEDSA-N	426.465	4.278	30	1	IIEF	
COc1ccc(C#CC(C)(C)N)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc12	28565941	NJAUUCLBNWTACE-UHFFFAOYSA-N	434.450	4.139	30	1	IIEF	
C=C1[C@H](O)CC[C@@H]2[C@@]1(C)CC[C@H](C)[C@@]2(C)CC/C(C)=C/Cn1c[n+](C)c2ncnc(N)c21	38575986	VVRFXPZHQHNJQY-SCPKEGHCSA-N	438.640	4.334	30	1	IIEF	
C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@]2(CC[C@@H]3C(C)C)CO2)[C@](C)(O)CC[C@@H]1OC(=O)NCCCC	71296385	DAFZRBCBCNNZJR-OYKDKYFPSA-N	435.605	4.207	30	1	IIEF	
CC(=O)O[C@H]1CC[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)[C@H]4O[C@H]4c4ccccc4)[C@]12C)C(C)(C)O3	96316290	UVQBFVAQOIQSEE-QNQXYPHRSA-N	442.552	4.364	30	1	IIEF	
O=C1C[C@H](SCCO)/C(=C\C#Cc2ccccc2)[C@@H]1[C@H](SCCO)c1ccccc1	100980243	SWNANCWGLJBPGA-RYYRFBHTSA-N	438.614	4.114	30	1	IIEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)[C@@H](O)O2)C[C@@H](O)C[C@@H]1O	102193658	IYBKBIPCYPEBEW-OMMHPBFRSA-N	446.628	4.012	30	1	IIEF	
Cc1c(C=O)cnn1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587886489	ROMAPNSZGTYANS-UHFFFAOYSA-N	426.303	4.010	30	1	IIEF	
CCn1c(S)nnc1-c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587895963	IWPVHYRTQIKGMW-UHFFFAOYSA-N	445.375	4.271	30	1	IIEF	
CC=C[C@@H]1C(C)=C[C@@H]2C[C@H](COC(C)=O)CC[C@H]2[C@@]1(C)C(=O)C1=C(O)C(=CC)NC1=O	2356342745	FZMNHTGGVSHQIJ-OIDUBKPPSA-N	427.541	4.155	30	1	IIEF	
CCO[C@@H]1c2cc(OC)c(OC)c(OC)c2C2(C=C(OC)C(=O)C(OC)=C2)C[C@H](C)[C@@H]1C	15210800	FGZKXUROJBFZIA-DFFLPILJSA-N	446.540	4.347	30	1	IIEF	biogenic
C=C(CO)[C@@H]1C[C@@]2(C)C(=C[C@H]1O)[C@H](OC(=O)/C(C)=C/[C@@H](C)CCCC)CC[C@@H]2C(=O)O	26469983	KQTWFHPYSNKJMM-VUEYPHETSA-N	434.573	4.027	30	1	IIEF	
CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4ccc(C#N)cn34)c12	117895076	JAAZNCOGTWVXOI-UHFFFAOYSA-N	435.491	4.122	30	1	IIEF	
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(C)C)cc1N	587878174	PXKRNLWKBNOVQO-UHFFFAOYSA-N	433.335	4.196	30	1	IIEF	
COC(=O)c1cc2c(F)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2[nH]1	587896381	RYAFEOCFDPRDDX-UHFFFAOYSA-N	433.266	4.111	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](O)c2nccs2)cc1	587898963	QDZWBGVXCPKEKL-FQEVSTJZSA-N	431.344	4.242	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(I)cc1[N+](=O)[O-]	587917408	IECYWWIPXZRZKX-UHFFFAOYSA-N	431.588	4.400	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc2[nH]nc(I)c2cc1F	587917508	LLVKQQZSSXCNAE-UHFFFAOYSA-N	426.616	4.368	30	1	IIEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)C[C@H](OC(C)(C)C(=C)C)C=C(C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]21	2356610551	OWUNUJFLFCRQGY-SXXWGMINSA-N	432.557	4.049	30	1	IIEF	
CC(C)CCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1	28570072	LAUZMBZMCRJAHP-UHFFFAOYSA-N	432.493	4.090	30	1	IIEF	
C=C(C#Cc1ccc(OC)cc1)CCN1C=C(C(=O)OCC)[C@H](c2ccccc2)NC1=O	38142398	SZYYZRCNMYKIRC-DEOSSOPVSA-N	430.504	4.207	30	1	IIEF	
C/C1=C\[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3[C@H]3[C@@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	71715497	PUMUUUQEIUDTCS-WMBVEYRISA-N	438.564	4.338	30	1	IIEF	
C=C(C)C(=O)O[C@H]1C[C@@H](C)C[C@H](OC(C)(C)C(=C)C)/C=C(/C)[C@@H](O)[C@H]2OC(=O)C(=C)[C@H]12	525915075	OWUNUJFLFCRQGY-XBVGTAIISA-N	432.557	4.049	30	1	IIEF	biogenic
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCOCC2)c(Cl)c1	587881008	JDXWPSBIATUBEK-UHFFFAOYSA-N	437.754	4.194	30	1	IIEF	
Cc1c(F)ccc2c1[C@@]1(NCC2)/C(=C\NCc2ccc(C(=O)O)cc2)C(=O)c2ccccc21	962090109	IWDVXNVJWBNNBL-PJCRJCBDSA-N	442.490	4.092	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@]2(C1)c1ccccc1C[C@@H]1CN(c3ccccc3)CCN12	962648412	XTFUPYORTYFUAU-AIUHUKMKSA-N	444.579	4.019	30	1	IIEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@H]2C[C@H](c3ccoc3)OC(=O)[C@]23O[C@@H]3CCC(C)(C)[C@H]1O	2356425917	NEPDHJLHSDTJJL-BXDDWBDBSA-N	446.540	4.107	30	1	IIEF	
CC(C)=CC[C@]12O[C@@]1(CC=C(C)CCC=C(C)C(=O)O)C(=O)c1cc(O)cc(O)c1C2=O	2356716053	AKNFWTRLIQUPJV-LOSJGSFVSA-N	440.492	4.488	30	1	IIEF	
CCCCCCCCCCCCCCCCC(=O)COC1=C(O)O[C@@H]([C@H](O)CO)C1=O	100818690	MFPKDPNOUAYCNE-IRLDBZIGSA-N	442.593	4.492	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@]2(O)CC[C@]3(C)[C@H](CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O	257453256	JFVYPWSFDLYZKB-PULMSZFTSA-N	435.564	4.162	30	1	IIEF	endogenous,in-man
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CC#N)(C2CN(C(=O)OC(C)(C)C)C2)N1	587762509	SPLUABNHPXCSOM-ODXCJYRJSA-N	438.341	4.098	30	1	IIEF	
COc1cccc2c3c(cnc12)CCN[C@@]3(C)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1	963067060	MWVIQAFZFSRVQG-MHZLTWQESA-N	444.384	4.260	30	1	IIEF	
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)NC(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O	4847182	KZMLDLOAPBXJLF-HMWVSTDBSA-N	443.628	4.367	30	1	IIEF	
COC(=O)[C@H](CC[C@H]1C[C@H](OC)N(C(=O)OCc2ccccc2)C1)/N=C/c1ccccc1	6040571	GBRRITNADBFKAB-HJSHIZDTSA-N	438.524	4.059	30	1	IIEF	
COc1cc(C/N=C(/S)OCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O	28458236	LTNAWFANMYDGNT-UHFFFAOYSA-N	436.599	4.367	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cncc(C(=O)Nc2ccccc2)c1	587889217	WRDPBZUSKOWJLX-UHFFFAOYSA-N	438.314	4.351	30	1	IIEF	
Cc1cc(OCc2nnc(S[C@@H]3C=CCCC3)n2-c2cccnc2)ccc1C#CCO	621485631	CHPLSLUWPISLOE-JOCHJYFZSA-N	432.549	4.094	30	1	IIEF	
C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1cc(C#N)ccc1F	1857558142	MULKIBHRPCRKGZ-JTQLQIEISA-N	438.456	4.406	30	1	IIEF	
CC1(C)C=CC(=O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	100234532	VOKBOMKQXKLQSI-RKKJSVTCSA-N	438.520	4.198	30	1	IIEF	in-vitro
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	299813158	PMISPNORJONCHB-AZNQQMGDSA-N	438.520	4.198	30	1	IIEF	
C#CCNC(=O)Nc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587753583	HPYWVKXLMIGFEH-YEJXKQKISA-N	430.321	4.141	30	1	IIEF	
CCOc1cc(C#N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OCC	587877481	MNYIGZXYYNCBBB-UHFFFAOYSA-N	431.319	4.373	30	1	IIEF	
CC[C@@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(Br)ccc1C#N)c1ccccc1	29344642	KOODIWNQVVSVBP-QEEYODRMSA-N	426.314	4.495	30	1	IIEF	
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)N=C(C)/C(=C(/O)OC1CCCC1)[C@@H]2c1ccc(O)cc1	82231163	JPZHAXKUXRHTJU-QUBKAYKWSA-N	439.508	4.331	30	1	IIEF	
CC(C)(N[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)C1CC1	221858708	WBOVNHRYWDYHMY-WNYOCNMUSA-N	440.979	4.391	30	1	IIEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1[C@@H]1NCCS1	587898424	IDMIQKSQFXHJFG-OAQYLSRUSA-N	435.376	4.047	30	1	IIEF	
O=C1/C(=N\N=C\c2coc3cc(O)ccc3c2=O)c2ccccc2N1Cc1cccc(F)c1	1857537965	HGEQIPQFPOBEIZ-WGJNSXDQSA-N	441.418	4.008	30	1	IIEF	
CC1=C[C@H](CNC(=O)c2ccccn2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	2356314320	ZMXSZUITFSBMGD-VXNXHJTFSA-N	444.579	4.244	30	1	IIEF	
CC(C)(C)SCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356635252	YEHJSCLXMKVPNE-IJENJABZSA-N	434.642	4.321	30	1	IIEF	
O=C(CCCSc1ccc(Cl)c(Cl)c1)NC1(C(=O)NO)Cc2ccccc2C1	26382083	LMNYCZICCBTEFX-UHFFFAOYSA-N	439.364	4.025	30	1	IIEF	
COc1ccc(/C=N/c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1	40916924	BFFNNSGRYYWQSW-UFFVCSGVSA-N	433.522	4.414	30	1	IIEF	
C=C(C(=O)NCc1cn(Cc2cccc(C)c2)nn1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	103248183	AODJQWUQTCWVIK-LXBDKUERSA-N	432.568	4.149	30	1	IIEF	
Cc1nccc(-c2ccc(C(=O)N(C)C3CCCCC3)nc2)c1C#Cc1ccc(N)nc1	202386321	SXNZKAIKYLHDJB-UHFFFAOYSA-N	425.536	4.234	30	1	IIEF	
CCCCCCCCOc1cc2nc(C[C@H](O)CC(=O)O)[nH]c2cc1Br	586887096	DVEGPVDCYLMWNS-ZDUSSCGKSA-N	427.339	4.443	30	1	IIEF	
COC(=O)c1ccc(C#Cc2cc(Cl)ccc2OC)cc1I	587918045	YRKAZORMDITKKK-UHFFFAOYSA-N	426.637	4.140	30	1	IIEF	
COc1cc([C@@H]2O[C@]3(c4cc(OC)c(OC)c(OC)c4)O[C@@]3(C)[C@@H]2C)cc(OC)c1OC	2356393877	VPWGVHVPLFYMJZ-PJQSNSNBSA-N	446.496	4.088	30	1	IIEF	
CC(=O)C[C@@H]1C(=O)C(CO)=CC[C@](C)(CC[C@@H]2OC2(C)C)[C@H]1C=COC(=O)C=C(C)C	2356454402	LGHYIEHTLNHNER-AIFLQVKLSA-N	432.557	4.076	30	1	IIEF	
CCCCC/C=C\C[C@@]1(OC(C)=O)C=CC(=O)[C@H]1C/C=C/[C@H](CCC(=O)OC)OC(C)=O	238765187	VWJUUGIJMNKUPQ-JAYFJKKCSA-N	448.556	4.401	30	1	IIEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnc(C#N)c(NC(=O)C(C)(C)C)c2)N1	587741161	GCAQNLYMQIBUBR-WLRWDXFRSA-N	445.336	4.463	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnc(C#N)c(NC(=O)C(C)(C)C)c2)N1	587742218	JXSOBRRRPBUTCH-JEOXALJRSA-N	445.336	4.463	30	1	IIEF	
O=Cc1ccc(Br)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587879942	LXDYAUMKIJPMNJ-UHFFFAOYSA-N	425.109	4.279	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(C(=O)O)s1	587897801	VHYYNZZWCFYCRU-UHFFFAOYSA-N	447.137	4.226	30	1	IIEF	
C=C(C)[C@@H]1CC[C@](C)(C=Cc2ccc3c(c2O)[C@](O)(c2ccccc2)[C@H](OC)C(=O)N3)O1	2356441295	MXZQODLZZPOLIG-KRWYSWARSA-N	435.520	4.122	30	1	IIEF	
CC=C(C)C(=O)Oc1cc(COC(=O)[C@H](C)CC)ccc1[C@@]1(COC(=O)[C@@H](C)CC)CO1	2356462819	GHGSDMUHIKZPKX-LEHBWIKQSA-N	446.540	4.462	30	1	IIEF	
COc1cc(C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CCC=C(C)C[C@@H](O)[C@H]2C(C)C)cc(OC)c1OC	2356621167	QTRWEUHULNZCDY-RCPVBVNISA-N	448.556	4.159	30	1	IIEF	
N#Cc1ccc(OCC2CCN(Cc3ccccc3I)CC2)cc1	13605796	XAHYECGAUPDIGA-UHFFFAOYSA-N	432.305	4.454	30	1	IIEF	
CCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O	13863878	AAXGNXOJOSOUQQ-SANMLTNESA-N	441.579	4.206	30	1	IIEF	
CC[C@H](C)[C@H](C[C@@H](S)CCc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	253634199	QNFZZYTZOCVPOY-KEIZBESESA-N	443.609	4.488	30	1	IIEF	
C=CCOc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C=O)cc1OC	587878045	YDMCDERCWVJJSY-UHFFFAOYSA-N	432.303	4.090	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nn([C@@H]2CCCCO2)c2ncccc12	587890359	CHDZWEABXDVZTA-NRFANRHFSA-N	443.334	4.148	30	1	IIEF	
C=CC(C)(C)c1[nH]c2cc3c(cc2c1C=C1NC(=O)[C@H]2CCCN2C1=O)C=CC(C)(C)O3	2356443830	AKAUPSSPCRCSAB-HXUWFJFHSA-N	431.536	4.277	30	1	IIEF	
CSc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(C#N)cc2)CC1	40953516	YNLUQPIXLUASOD-UHFFFAOYSA-N	436.625	4.279	30	1	IIEF	in-vitro
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(OC(C)C)c1	587882645	ITMFPODBJQVBOF-UHFFFAOYSA-N	434.319	4.278	30	1	IIEF	
COC(=O)c1cc(Cl)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893295	PYNCVHCUWCODLE-UHFFFAOYSA-N	428.674	4.283	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(Cc2cccc(F)c2F)c1	587894076	RSPPZYXPBZAJAP-UHFFFAOYSA-N	434.273	4.227	30	1	IIEF	
CC(=O)Cc1cc(O)cc(O)c1C[C@H](C)C(=O)[C@H](C)C(=O)C(C)=CC(C)=C[C@H](C)[C@H](C)O	2356325387	OKDIRXPPBVQCFV-UUXHPUJUSA-N	444.568	4.092	30	1	IIEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](CC[C@@H](C)OC(=O)/C=C/c4ccc([N+](=O)[O-])cc4)[C@@H]3C[C@H]12	103221890	WFVCGIOQUSAHNZ-KLAVKIQJSA-N	425.481	4.464	30	1	IIEF	
CN(C)Cc1ccnc(Nc2cc(-c3ccc(OC4CCOCC4)c(C#N)c3)ccn2)c1	146494728	KHKGVBAGOBQZSK-UHFFFAOYSA-N	429.524	4.378	30	1	IIEF	
CCOC(=O)[C@@]1(c2ccc(C#N)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332240	CTPXCTXUXKPWCJ-RDGATRHJSA-N	431.419	4.220	30	1	IIEF	
C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5nc6nc(O)nc(O)c6cc5CC4=C3C=C[C@@]21C	587560317	FTBJHXZSKUMGKH-PCWIJXTBSA-N	429.520	4.375	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCCC=O)(CNC(=O)OC(C)(C)C)N1	587754861	LJUGAKHXVQUZFG-XCLFUZPHSA-N	443.357	4.212	30	1	IIEF	
CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(CCCCCO)C/C(=C\CCCC(=O)O)C[C@H]12	27517802	YQZIVMZOWNRAHM-VQMKEPILSA-N	446.628	4.464	30	1	IIEF	
C=C1COC(=O)[C@]12C[C@]1(C)[C@H](C)CC[C@@H](OC(=O)/C(C)=C/C)[C@@H]1[C@@H]2OC(=O)/C(C)=C/C	100777978	SRBBDMVRDLLMJD-VRSXYLKGSA-N	430.541	4.298	30	1	IIEF	endogenous,in-man
COc1ccc(CC2CCN(c3nc4cnc(C#N)cc4nc3NC(C)C)CC2)c(F)c1	144417137	CNOIJHYUUBZDNI-UHFFFAOYSA-N	434.519	4.324	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(OC[C@H]2CCCO2)cc1	587877212	YMHNQPVZZHZKFI-OAQYLSRUSA-N	432.347	4.456	30	1	IIEF	
NC(=O)c1ccc(NC2=Nc3ccc(Cl)cc3[C@](C#CC3CC3)(C(F)(F)F)N2)cc1	1857615206	NARSWYZWQIUSIK-HXUWFJFHSA-N	432.833	4.313	30	1	IIEF	
CCOC(=O)ON(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(N)=O	1533283	LMHXRLZFVJIYQL-UHFFFAOYSA-N	439.468	4.240	30	1	IIEF	
CNCCOc1cc(C[C@H](/C=C/C(=O)CCc2ccc(O)c(OC)c2)C(C)C)ccc1O	85597124	UDWABZFKMLKBOO-DJGBTNNQSA-N	441.568	4.277	30	1	IIEF	biogenic,in-vitro
Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccnn5c4)c3)c2)cn1	95587921	VNWJQJZPFFNAKE-UHFFFAOYSA-N	432.487	4.184	30	1	IIEF	
C#CCN(Cc1nc2cc(N)c(N)cc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21	587190856	PHYSETPOZISMLS-UHFFFAOYSA-N	437.503	4.112	30	1	IIEF	
C#CCNC(=O)Nc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587753586	HPYWVKXLMIGFEH-ZSEKCTLFSA-N	430.321	4.141	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C(c1ccccn1)=NCc1nnc(C)n1-2	587908630	DBURVIICWYSRFD-UHFFFAOYSA-N	439.906	4.384	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccccc1S(=O)(=O)NCc1ccc(F)cc1	587917079	ZWWFBUODHYORFA-UHFFFAOYSA-N	429.900	4.366	30	1	IIEF	
CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C(=O)/C=C/C(=O)c1ccc(F)cc1)C1CC1	1857604810	RSPCURGJZZDUBD-WOOPDLCSSA-N	440.490	4.351	30	1	IIEF	
Cc1cncc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)n1	1857618061	SMHHZIVODDCFSW-UHFFFAOYSA-N	449.461	4.235	30	1	IIEF	
CCCCCC=CC[C@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@H](CCC(=O)OC)OC(C)=O	2356484349	QXSYLWTUKSQQCP-BWKNWUBXSA-N	446.540	4.321	30	1	IIEF	
C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@]2(C)C[C@@H]1OC(=O)C(C)=CC	2356589784	RYCPLJPOJZTHII-XJSGACAKSA-N	432.557	4.434	30	1	IIEF	
Cc1cc(C)c(S(=O)(=O)N[C@H](Cn2ccc3c(C#N)cccc32)C(F)(F)F)c(C)c1	34642610	DUZBBWARHFOMBJ-LJQANCHMSA-N	435.471	4.348	30	1	IIEF	
C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1	40953183	ZBEWUYNNNHETOS-IBGZPJMESA-N	442.538	4.088	30	1	IIEF	
COC(=O)N1CCCc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21	587884435	KOEYWKXWKXUAQT-UHFFFAOYSA-N	431.319	4.223	30	1	IIEF	
Nc1c(Br)cc(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587893861	HQNNVFCYRVIJOS-UHFFFAOYSA-N	430.104	4.188	30	1	IIEF	
CCO/N=C/c1ccc(OCC[C@@H](C)CCN2CCN(c3ccnc(OC)c3)C2=O)cc1	1857591661	QDXVWTSWKMBVBX-FIKCODCVSA-N	440.544	4.198	30	1	IIEF	
COc1cc(C2=C(c3cc(C)c(OC)c(C)c3)[C@H](OC(C)=O)CC2=O)cc(OC)c1OC	40585280	JBKWPUHKNFNPLJ-LJQANCHMSA-N	440.492	4.153	30	1	IIEF	
CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@H]1CO	95797563	MIWAUFFKUHGDHT-DFCKQENNSA-N	444.579	4.441	30	1	IIEF	
CCO[P@@](=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO	299809417	PTSHMCCZVCAMNJ-FWUCURJTSA-N	436.448	4.141	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cnc(O[C@H]2CCCN(C(=O)OC(C)(C)C)C2)nc1	587908188	NNSDHOBBTWRQKY-IBGZPJMESA-N	443.931	4.317	30	1	IIEF	
C=C([C@H](CC=C(C)C)OC(=O)C=C(C)C)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@H]1OC(=O)C=C(C)C	2356428973	FFNBELJIFWAQPN-ICZRGREASA-N	430.541	4.401	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C[C@H](C)[C@@H]1C[C@H](c2ccoc2)OC1=O)[C@]1(C)[C@H](O)CC[C@@H]2O[C@@]21C	2356435475	DJMIMWXAZOSZSO-XJPAWEIISA-N	446.540	4.107	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](OC(=O)c4ccccc4)[C@H](C)C[C@]3(O)C1=O)C2(C)C	2356492883	DUFROUYQIBXFJS-WURFEHGPSA-N	438.564	4.338	30	1	IIEF	
C[C@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1c(O)ccc2ccccc12	49114989	MQGPNPQECRYIHR-GHONEHJGSA-N	427.298	4.251	30	1	IIEF	
CCCCCCCCOc1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O	377830150	FSVAZGGLDKFVPF-UHFFFAOYSA-N	441.293	4.074	30	1	IIEF	
CCOS(=O)(=O)/C=C/c1ccc(Oc2ccc(/C=C/S(=O)(=O)OCC)cc2)cc1	1772627353	JGHZKAAEQIYMEH-WXUKJITCSA-N	438.523	4.153	30	1	IIEF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3[C@@H](O)C[C@@]21CO)C(C)C	2356587349	IDTMHOFYBYHYCU-UXMNZHPWSA-N	446.672	4.469	30	1	IIEF	
Cc1cc(S(=O)(=O)/N=C(\O)Nc2ncc(Br)s2)sc1CC(C)C	45335717	PUQFGUSERAJQFU-UHFFFAOYSA-N	438.394	4.189	30	1	IIEF	
N#Cc1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@H](O)[C@@H]2Cc2ccccc2)c1	98084748	KVIQOVBLAYGLMI-ZNZIZOMTSA-N	425.532	4.057	30	1	IIEF	
N#CC1(c2ccc(-c3cnc(N)c(-c4ccc5c(c4)C4(CC4)NC5=O)c3)cc2)CCOCC1	203850204	LHLWVLRJJIONOT-UHFFFAOYSA-N	436.515	4.302	30	1	IIEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)C1=O	587038443	IBAYSRFWCSLPTA-SECBINFHSA-N	434.237	4.137	30	1	IIEF	
N=C1N=C2C=CC(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)=CN2Cc2ccccc21	587891294	XBIMDMTWIVREAM-UHFFFAOYSA-N	449.341	4.349	30	1	IIEF	
O=Cc1c(F)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br	587892140	LRGLPVDHEQEAQC-UHFFFAOYSA-N	443.099	4.418	30	1	IIEF	
COC(=O)c1cc(C)c(I)c(C#Cc2cc(Cl)ccc2OC)c1	587917417	JJPWRJUSPMGTQE-UHFFFAOYSA-N	440.664	4.448	30	1	IIEF	
N#Cc1ccccc1[C@@]1(c2ccccc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12	962657578	BZKNYAJCYJAVGP-VSGBNLITSA-N	433.511	4.497	30	1	IIEF	
CC[C@H](C)[C@@H]1O[C@]1(C)[C@]1(O)C(C)=C[C@@H]2CC(CO)=CC[C@H]2[C@@H]1C=CC=CC=CC(=O)O	2356652871	STEBRTSBVYQRLU-PPFRDCARSA-N	428.569	4.195	30	1	IIEF	
Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)nc1	13489582	RGMYZJYRYHPFBW-SANMLTNESA-N	449.470	4.260	30	1	IIEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1	82230818	HWIYTDMGUKFMEW-KWVNHABPSA-N	443.565	4.436	30	1	IIEF	
CC(=O)S[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2C=C[C@@]3(C)[C@@H]([C@H]4C[C@H]4[C@@]34CCC(=O)O4)[C@@H]21	118933026	OFVRXMCBGYLWFO-WIBHAHMSSA-N	426.578	4.484	30	1	IIEF	
C#CCOc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OCC#C)c(OC)c2)cc1OC	137306406	VLQWKIHNQSOTCT-IMAVSPTPSA-N	444.483	4.465	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C12CC2	587595115	OTVUHIFIZUJYJM-BIUIGEDTSA-N	448.475	4.016	30	1	IIEF	
O=Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Br	587878711	QNFPIEKWTSGBOI-UHFFFAOYSA-N	425.109	4.279	30	1	IIEF	
CC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(C(=O)Nc5cncc(C)c5)ccc4[C@H]3[C@@H](O)C[C@@]21C	1772608426	SOPFYNYRHHMJFG-DLIGHSALSA-N	444.575	4.224	30	1	IIEF	
O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C1	1857563089	BYIKQCZJESKAJC-RQPXNKNVSA-N	443.853	4.243	30	1	IIEF	
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1	29342935	UVBJVUYVRZYYHC-ZHRRBRCNSA-N	447.539	4.002	30	1	IIEF	
CC/N=C1\N/C(=C\c2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1	58582574	SDPVRVXJUYISFJ-WCEBZYJUSA-N	447.514	4.238	30	1	IIEF	
CCCCCC/C(S)=N/CC(=O)NC[C@@H]1[C@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	169326588	HRDSTLFKRWABMM-VKVYLKMKSA-N	438.634	4.396	30	1	IIEF	
CCC(=O)[C@@H](C#N)C(=O)Nc1ccc(-c2cccc(OC(F)(F)F)c2)c(C(=O)OC)c1	169725504	FQHWDEKAZOKRKF-QGZVFWFLSA-N	434.370	4.096	30	1	IIEF	
CC(/C=C/C(=O)NO)=C\[C@@H](C)[C@@]1(c2ccc(N(C)C)cc2)CC(=O)c2cc(C)cc(N)c2O1	587389118	IOIJJHABVYRBIW-JQJZYEKBSA-N	449.551	4.148	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1[S@@](=O)CC(F)F	587891791	FPBYATVZSULLQA-MHZLTWQESA-N	430.303	4.077	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(F)(F)F)c1C(=O)O	587892413	HAWRTDCNYQRQCK-UHFFFAOYSA-N	430.209	4.421	30	1	IIEF	
Nc1cc(Br)c(F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587892925	GPDXNQANDPOUGL-UHFFFAOYSA-N	430.104	4.188	30	1	IIEF	
Cc1cccc(-c2nc(N3C[C@@H](C)C[C@H](C)C3)ncc2C(=O)N(CCC#N)CCC#N)c1	82145547	BYVNZEJYPQEKMM-PMACEKPBSA-N	430.556	4.204	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(c2ccc(C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587729963	DHMOLJDJECRWPS-UVQUFPMPSA-N	445.332	4.377	30	1	IIEF	
O=C1C=C/C(=N/Nc2ccc([N+](=O)[O-])cc2Cl)C=C1C(=O)Nc1cccc(Cl)c1	103916575	IRUCTMUVKDPOSM-QRVIBDJDSA-N	431.235	4.374	30	3	IIEF	
C#Cc1cccc(OC[C@@H](O)CN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)c1	198906156	JLSVIOZJIJJGEP-MHZLTWQESA-N	441.571	4.056	30	3	IIEF	
C=CCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O	40972602	KNNBWNDMPJDPEY-MLCQCVOFSA-N	429.557	4.124	30	1	IIEF	
COc1ccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)cc1CN1CCN(C)CC1	45229573	YZXGGGVPIGFRIF-UHFFFAOYSA-N	440.547	4.234	30	1	IIEF	
CCC(CC)C(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1)Cc1c[nH]c2ccccc12	169311352	BOQHGUAWIXYBME-KVDXNUTJSA-N	449.551	4.229	30	1	IIEF	
CCOC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@H]1OC(=O)OCC	253995100	OHVPPIHKHZMNOX-NJYVYQBISA-N	430.497	4.374	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Br)c(O)c(Cl)n1	587890028	LHHYWHGFUOHXCT-UHFFFAOYSA-N	448.531	4.220	30	1	IIEF	
C=CC[C@H](C[C@H]1c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12)NC(=O)OC(C)(C)C	962660330	GYJPAGAJCQCYKT-AOUJKTHWSA-N	439.556	4.234	30	1	IIEF	
CC1=C[C@H](CNC(=O)c2cccnc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	2356305017	MTZNLNXTOJKJND-GVAUOCQISA-N	444.579	4.244	30	1	IIEF	
COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3ccc(C#N)cc3)on2)c(C)c1	61927808	BABNCSITSSBBFQ-QFIPXVFZSA-N	444.491	4.483	30	3	IIEF	
CCCCCC/C(S)=N/CC(=O)NC[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C/C=C/CCCC(=O)O	26496464	HRDSTLFKRWABMM-PFNDAMSGSA-N	438.634	4.396	30	1	IIEF	
C=C(C)[C@H](O)Cc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C=CC(C)(C)O2	238772161	NLQOBJQZHZAQFY-GOSISDBHSA-N	436.460	4.241	30	1	IIEF	
CCOC(=O)/C(O)=C/C(=O)/C=C/c1cc(C(=O)c2ccc(F)cc2)cn1-c1ccccc1	299857540	FKGPUWHLZAWVBY-UNMKBGRBSA-N	433.435	4.435	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc2ccc(C(F)(F)F)cn12	587892016	VWBSCLGKGSEKMW-UHFFFAOYSA-N	426.225	4.370	30	1	IIEF	
Cc1noc(C)c1-c1cc(NC(=O)CCCCC(=O)NO)cc(C(=O)c2ccccc2)c1	653887822	MXLBPUFZTKWCKX-UHFFFAOYSA-N	435.480	4.194	30	1	IIEF	
CC1=C[C@@H]2C=CC[C@H](C)[C@H](O)[C@H](C)C=CC(=O)[C@]23C(=O)N[C@H](Cc2ccccc2)[C@H]3[C@@H]1C	2356420803	OCBTZMPHBHPALF-DKPOMEJDSA-N	433.592	4.261	30	1	IIEF	
C[C@@H]1CC[C@@H]2N(C1)C[C@@H]1[C@@H]3C[C@@H]4[C@H](CC(=NO)[C@@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@@]2(C)O	2356711349	UVCZBQKGSYAGJD-HXVYFPRRSA-N	444.660	4.147	30	1	IIEF	
CC(C)(C)NC(=O)[C@H](c1cccnc1)N(C(=O)c1ccc(C#N)cc1)c1ccc(F)cc1	139043814	RLWFDMUAFHOSPM-QFIPXVFZSA-N	430.483	4.395	30	1	IIEF	
Cc1nc(O)c(C#N)c(C(F)(F)F)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587892324	GFGYLGXJCBICIF-UHFFFAOYSA-N	442.224	4.003	30	1	IIEF	
COc1cc2c(cc1OC)[C@](C)(C(C(C)=O)=C1SCCCS1)NCC21CCOCC1	963196510	XAPFKEUZCFRAFH-JOCHJYFZSA-N	449.638	4.241	30	1	IIEF	
C=CCCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCCC)c3F)C2)cc1	1772586707	GWMZKCDRGITDRM-GHTZIAJQSA-N	440.563	4.496	30	1	IIEF	
COc1cc([C@@H]2O[C@]3(c4cc(OC)c(OC)c(OC)c4)O[C@]3(C)[C@H]2C)cc(OC)c1OC	2356393875	VPWGVHVPLFYMJZ-PDHLBUOZSA-N	446.496	4.088	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccco3)OC(=O)[C@H]3O[C@]321	2356573295	IOKOUNZOTKHZGX-VVRRTDGMSA-N	438.520	4.198	30	1	IIEF	
CCCCCCCC[C@@H]1O[C@@H]1CC=CC=C[C@H](O)CC(=O)N[C@@H]1C[C@@](C)(CC)OC1=O	2356715441	XBYCOGZPIJDSKX-ACRRGDEPSA-N	435.605	4.358	30	1	IIEF	
CCSCCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1	2806156	HWIYTDMGUKFMEW-HLINJFPTSA-N	443.565	4.436	30	1	IIEF	
CO/N=C(\C=C\c1ccc(O)c(OC)c1)CC(/C=C/c1ccc(O)c(OC)c1)=N/OC	29128499	WRSWJYJQKZFELE-JBDXEPMISA-N	426.469	4.237	30	1	IIEF	
CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2F)CC1	96272937	HJDWTGMIRQXKFE-UHFFFAOYSA-N	436.922	4.498	30	1	IIEF	
C[C@@H]1[C@@H](OC(=O)c2ccc(F)cc2C(F)(F)F)C(=O)C=CN1C(=O)Oc1ccccc1	96938179	NLCAOKORJROYAN-KZULUSFZSA-N	437.345	4.356	30	1	IIEF	
N#Cc1ccc([C@@H]2C3=C(CCC3=O)N(c3cccc(C(F)(F)F)c3)C(=O)N2C(N)=O)cc1	224601231	AXWHITXJJSTWBT-LJQANCHMSA-N	440.381	4.256	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CC#N)(C2CN(C(=O)OC(C)(C)C)C2)N1	587760881	MOKJWCCRYJUEKP-ODXCJYRJSA-N	438.341	4.098	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(C(=O)NCc2ccco2)c1	587882809	NBKKGJNRFNBXKC-UHFFFAOYSA-N	441.314	4.227	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NC2CCCCC2)o1	587890645	PRXFWTAADNLGTK-UHFFFAOYSA-N	433.335	4.359	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccc(Br)cc1NC(=O)[C@H](C#N)C(C)=O	587901245	WXPJOFXXNPJOKZ-QGZVFWFLSA-N	445.700	4.178	30	1	IIEF	
CC(C)(O)[C@@H]1O[C@]2(O)CC[C@]3(C)C(=CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O	2356323260	ALCLUXFHTOCAMM-FBGUNAMBSA-N	433.548	4.082	30	1	IIEF	
C/C(O)=N\c1ccc(NC(=O)[C@@]2(C)Cc3c(-c4ccc5c(c4)OCO5)ccnc3O2)cc1	61929375	QRPSCUVQUDPTQW-XMMPIXPASA-N	431.448	4.418	30	3	IIEF	
N#C/C(=N\OCc1ccccc1)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1	58523752	DUTNOCLEWPCXGX-ZTKZIYFRSA-N	434.402	4.371	30	1	IIEF	
CCCCCCCCOc1cccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2C(=O)O)c1	261080496	BQKSVHPSRFHOOS-UHFFFAOYSA-N	448.541	4.024	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCCC=O)(CNC(=O)OC(C)(C)C)N1	587753245	GULVHQQCYNNFPF-ZUOKHONESA-N	443.357	4.212	30	1	IIEF	
Cc1cc(Oc2ccccc2OCCn2ccc(O)nc2=O)c(C)c2cc(C#N)ccc12	1772610254	NAVKYQJSINMZKI-UHFFFAOYSA-N	427.460	4.462	30	1	IIEF	
CCN1/C(=C/c2c(N/N=C/c3ccc4ccccc4n3)c(=O)c2=O)Sc2ccccc21	1857755260	VMGNZIZNKWCMDF-MASDXEFFSA-N	426.501	4.207	30	1	IIEF	
CC[C@H](C)CCC(=O)O[C@@H]1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)[C@@]2(C)O[C@@H]12	2356653040	YQMGQEJXXQCDAU-SYEHXZRKSA-N	436.460	4.074	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)C1=CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	2356685766	DINLEWSRQRXQCK-ZEQIUFPUSA-N	436.504	4.118	30	1	IIEF	
CC=C(C)C(=O)O[C@H](C=CC(=O)O[C@@H]1CC[C@@H]2[C@H](O)C(=O)C(=C(C)C)C[C@@]2(C)[C@@H]1C)CC	2356731990	QJFFNTSCTSFVHA-UNTDVPKWSA-N	446.584	4.465	30	1	IIEF	
CCOC(=O)[C@](Cc1ccccc1)(Nc1ccccc1OC)[C@@H](O)c1ccc(C#N)cc1	206047683	ZGBQGTWKUAPDTE-AZGAKELHSA-N	430.504	4.257	30	3	IIEF	
COC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@H]1c1ccc(CNc2nccc(C)c2NC(=O)CC#N)cc1	36161360	HZSXFUZBKDWLJU-KIZRIRGWSA-N	432.524	4.157	30	1	IIEF	
CCCCCCCCOc1ccc(-c2c[nH]c([C@@](C)(N)COP(=O)(O)O)n2)cc1F	44417051	IJFAOCYEADEWAV-FQEVSTJZSA-N	443.456	4.238	30	1	IIEF	
CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncc(C#N)c(O)n2)=N1	95602622	SSQLUPVACAMCTQ-FQEVSTJZSA-N	431.927	4.362	30	1	IIEF	in-vitro
COc1ccc(-c2csc(/N=C3\NC(=O)/C(=C/[C@@H]4C(=O)Nc5ccccc54)S3)n2)cc1	98084720	RTTRAZMQFUCYFZ-PACYTGELSA-N	448.529	4.289	30	1	IIEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	299813159	PMISPNORJONCHB-CYWOAFOYSA-N	438.520	4.198	30	1	IIEF	
COC(=O)C1=C(C)N(Cc2ccccc2)/C(=N/CCc2cccnc2)N[C@H]1c1ccccc1	15937416	XZIRWFZTHKZGGW-VWLOTQADSA-N	440.547	4.274	30	3	IIEF	
CO[C@]1([C@@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)C(=O)C(c2ccccc2)=C1N(C)C	1860367	CFCIJWHBXHLKOF-CUNXSJBXSA-N	448.563	4.462	30	1	IIEF	
COc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)N(C)c3nccs3)cc2)c(OC)c1	13827247	SXSWDYXXEAMTHN-JXMROGBWSA-N	438.505	4.342	30	1	IIEF	
CCN(CC)c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2	14958315	RFLCBXMLCDHJCF-UHFFFAOYSA-N	444.923	4.433	30	1	IIEF	
CN(C)CCOc1nc(Cc2c(Cl)cccc2Cl)nc(Nc2ccc(C#N)cc2)n1	26379175	JJXJXVIYKKMIKG-UHFFFAOYSA-N	443.338	4.325	30	1	IIEF	
Cc1cccnc1N1C=C2C(=O)c3ccccc3O[C@H]2C=C1CNC(=O)c1ccc(F)cc1	45299758	XRWVCITYQGXMBV-QHCPKHFHSA-N	441.462	4.191	30	1	IIEF	
C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)/C=C/CN4CCCCC4)cc23)c1	145569213	NAVGIMRWOWYNEP-DHZHZOJOSA-N	441.535	4.344	30	1	IIEF	
CC1=C[C@@H]2/C=C/C[C@H](C)C[C@](C)(O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	238754604	IOBNBRRIMVICEY-CJPNWOGJSA-N	433.592	4.405	30	1	IIEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cn(C)nc2-c2ccc(C#N)cc2)N1	587765261	SAJWAHMNHAUZQY-LAJNKCICSA-N	425.305	4.484	30	1	IIEF	
COCCOc1cc(Cl)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878703	QANBPSVBFPDUAY-UHFFFAOYSA-N	426.727	4.382	30	1	IIEF	
Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C3CC3)CC1)cn2C	1857654370	MMIAPZBOJFPDKJ-UHFFFAOYSA-N	441.535	4.122	30	1	IIEF	
C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@@H]1NC(=O)CC	1857760675	DGZSTNRVZXNCEQ-IBGZPJMESA-N	425.492	4.394	30	1	IIEF	
CCCCCC=CC[C@]1(OC(C)=O)C=CC(=O)C1=CC=C[C@H](CCC(=O)O)OC(C)=O	2356780965	HFAAZEPLFUTAKQ-YKSBVNFPSA-N	432.513	4.233	30	1	IIEF	
C#Cc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccccn4)c3)oc2C)c1	11841476	DVWRISGAYXFNEX-UHFFFAOYSA-N	436.471	4.209	30	1	IIEF	
CCCCCCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO	299805888	FITSVZFOIGFQQI-WKRVVKTRSA-N	446.484	4.043	30	1	IIEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(C(F)(F)F)c(Br)cc3[nH]2)C1=O	587038490	JLQDCHOXISQYIG-LLVKDONJSA-N	434.237	4.137	30	1	IIEF	
CN1CCc2cnn(C)c2[C@]1(CCCCCC#N)c1cccc(I)c1	963954324	JEZDKLPCWDBSNP-FQEVSTJZSA-N	448.352	4.230	30	1	IIEF	
COc1ccc(S(=O)(=O)N=C2C=C(Nc3ccccc3OC)C(=O)c3ccccc32)cc1	1857621672	MPYKIZWLSFLHOT-UHFFFAOYSA-N	448.500	4.074	30	1	IIEF	
CC(C)CC=C[C@](C)(O)[C@H]1[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]21CO	2356760959	VRJOPOAHNDVYID-LLJCHHDQSA-N	428.613	4.207	30	1	IIEF	
CN1CCN(c2ccc(-c3cccc([C@H](Cc4ccccc4)C(=O)NCC#N)c3)cc2)CC1	13525730	MILUUTXLDNUOSK-MHZLTWQESA-N	438.575	4.071	30	1	IIEF	
CCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1	84672037	HHSMIDNHNUAGBT-LEWJYISDSA-N	439.622	4.463	30	1	IIEF	
C=CCOC(=O)C1=C(C)N=C(SCC(=O)Nc2ccccc2)[C@@H](C#N)[C@@H]1c1ccco1	169690431	OPIZPEPZFVCAHS-LAUBAEHRSA-N	435.505	4.290	30	1	IIEF	
CC(C)(c1ccc(Nc2nn([C@@H]3CCCC[C@H]3C#N)cc2C(N)=O)cc1)[C@@H](O)C(F)(F)F	221849004	KZDYCWOHUSQCAJ-WSXQUGQNSA-N	449.477	4.181	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1C(=O)N1CCCCC1	587880162	SMZREJRJLBYUTA-UHFFFAOYSA-N	429.347	4.330	30	1	IIEF	
CC(=CCCC1=CC[C@H](C2=CC(=O)O[C@@H]2O)O[C@@H]1O)CCC1=C(C)C(=O)CCC1(C)C	2356447880	IDFXBCDFVWCVMH-NHTMILBNSA-N	430.541	4.034	30	1	IIEF	
COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCCC2)c1	95581850	GGGWWDSRONFGRD-OAQYLSRUSA-N	443.551	4.332	30	1	IIEF	
CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(Oc4ccc(C#N)cc4)c(C)c(O)c3[C@@]2(C)C1=O	621431297	PSLMMLKGEKQLFV-VWLOTQADSA-N	445.427	4.085	30	1	IIEF	
CC(=O)O[C@@H]1C[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@@]32CO)[C@@H]2C[C@H](O)C(C(C)=O)=C[C@]21C	2356804188	XRXUHMYCVQOMET-DMYXORFXSA-N	446.628	4.446	30	1	IIEF	
CCCCCCCN1C(=N)NC[C@@H]1CCCCN1CCN(CCc2cccc(C)c2)C1=N	299867602	YJFUHTYPVJQZHC-DEOSSOPVSA-N	440.680	4.439	30	1	IIEF	
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1nc2cc(Cl)c(Cl)nc2[nH]1	587087682	SPAXDIYTPZDGSC-UHFFFAOYSA-N	432.054	4.347	30	1	IIEF	
CCOC(=O)c1c(C)[nH]c([C@@]2(CC#N)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587589442	ORRBBYFICDHXAS-CPJSRVTESA-N	446.459	4.285	30	1	IIEF	
O=Cc1csc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1Br	587895932	ILBRGMWRFJOFJB-UHFFFAOYSA-N	431.138	4.340	30	1	IIEF	
C=C(C)CNc1ncnc2sc3c(=O)n(-c4ccc(Br)cc4)cnc3c12	71296125	XUUQEFSRPJIEFX-UHFFFAOYSA-N	428.315	4.141	30	1	IIEF	
COc1ccc(C(F)(F)F)cc1Cn1c(C(=O)NCC(C)(C)O)cc2cc(C#N)ccc21	71296481	UWGKLEPSVNXTGY-UHFFFAOYSA-N	445.441	4.089	30	1	IIEF	
O=C(C#Cc1ccccc1)N[C@H]1CC[C@@]23CCCN2C(=O)CCC[C@H]3[C@H]1Cc1ccccc1	206040121	AWHFPXGQBQHVGG-DAMQTCOWSA-N	440.587	4.337	30	3	IIEF	
O=C1N/C(=N\c2nnc(-c3ccc(F)cc3)s2)S/C1=C\c1ccc([N+](=O)[O-])cc1	96932931	CYVGIKRUSWHFOQ-ZROIWOOFSA-N	427.442	4.144	30	1	IIEF	
CS(=O)(=O)Nc1cc(C(=O)N2CCC(c3ccc(C#N)cc3)CC2)ccc1C1CCC1	149359215	WASOJUPFCFVJSK-UHFFFAOYSA-N	437.565	4.217	30	1	IIEF	
O=S(=O)(Nc1ccc2c(c1)C(=NO)c1ccccc1-2)c1cccc(Br)c1	299814991	ZHNDVKCPJRLARD-UHFFFAOYSA-N	429.295	4.457	30	1	IIEF	
N#Cc1nc(Cl)cc2nc(-c3sccc3S(=O)(=O)Nc3ccc(F)cc3)[nH]c12	587166826	AYOQTVVRYCBRIJ-UHFFFAOYSA-N	433.877	4.151	30	1	IIEF	
CCCc1c(O)ccc2c1O[C@@](C)(c1c(N)c(C#N)cn1-c1ccc([N+](=O)[O-])cc1)CC2=O	587471510	SENNJRFGEUQWLU-XMMPIXPASA-N	446.463	4.378	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C[C@H]1CC[C@@H](C2)C1=O	587885057	XEXIWHLHOVGCBO-RBUKOAKNSA-N	426.343	4.398	30	1	IIEF	
Cc1c(F)cc(Br)c(N)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587891793	FPZUHOVSQSXJND-UHFFFAOYSA-N	444.131	4.496	30	1	IIEF	
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@@H]1CCC[C@H]([C@@H](O)CCO)C1	2356355089	RKXVNMIVGZEWHM-VHAHDBAQSA-N	443.672	4.477	30	1	IIEF	
C[C@@]12CCC[C@H]3C[C@@]4(O1)[C@H]1CCC[C@@H](Cc5ccc(O)cc5CC#C[C@H]4[C@](N)(CCO)[C@H]32)C1	2356379287	NYEAHHLFXBAFLV-DJWUPJQDSA-N	449.635	4.344	30	1	IIEF	
CC(=NO)[C@]1(N2C=CC=CC2)[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356866214	WOCJFLBMQBYVID-HYSRUFNASA-N	426.601	4.255	30	1	IIEF	
CC(C)C1=C[C@H]2C[C@@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2([C@H](O)C#Cc2ccccc2)[C@]13C(=O)O	100936373	XOWPLIWTGFHDCN-JJODPPLISA-N	432.560	4.324	30	1	IIEF	
CN(CCc1ccc(NC(=O)Nc2cnc(C#N)cn2)cc1Cl)Cc1ccc(F)cc1	139758196	ZDIPOZZKNUQZEH-UHFFFAOYSA-N	438.894	4.459	30	1	IIEF	
CCCCCC/C(S)=N/CC(=O)NC[C@@H]1[C@H](C/C=C/CCCC(=O)O)[C@H]2CC[C@H]1O2	253633592	HRDSTLFKRWABMM-TWKOICOYSA-N	438.634	4.396	30	1	IIEF	
CCOC(=O)[C@H](C#N)[C@]1(C(C)(C)C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587332182	CLJZRRHZNRAMCY-NRYAXDJKSA-N	425.456	4.378	30	1	IIEF	
COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c2[nH]c(-c3ccoc3)c(C#N)c2c1	587620852	HRPQONNDDNUIEK-UHFFFAOYSA-N	438.421	4.017	30	1	IIEF	
CCOC(=O)c1[nH]c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1O	587886195	GIRDFMUUFBRPCG-UHFFFAOYSA-N	445.302	4.067	30	1	IIEF	
CCCCCC=CC[C@]1(O)C=C(Cl)C(=O)[C@H]1[C@H](C=CCCCC(=O)OC)OC(C)=O	2356717238	LAWSLZINBLIPFW-WPYKKVEZSA-N	440.964	4.397	30	1	IIEF	
COC(=O)c1ccc(COc2ccc([C@H]3C4=C(CCCC4=O)N=C4ONC(C)=C43)cc2)cc1	101481698	ZGPIJRAJIFQUOQ-HSZRJFAPSA-N	444.487	4.364	30	3	IIEF	
COc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OC/C=C/CN1CCCC1	13472786	DIZVEEIWWJAIEW-SNAWJCMRSA-N	433.487	4.424	30	1	IIEF	
COc1ccc(-c2cn(-c3cccc(C(=O)/C=C/c4ccc(O)c(OC)c4)c3)c(=O)[nH]2)cc1	58538137	XDUAIQUMHPFQPB-WUXMJOGZSA-N	442.471	4.452	30	1	IIEF	
CC(C)CN[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(C(F)(F)F)cc3)n2)[C@H](C#N)C1	221860531	QNWLORJESIDFFB-UCLAIMLFSA-N	448.493	4.223	30	1	IIEF	
COC1=C(OC)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc2C1=O	587351943	NPOFPFLLUTYYIN-HFZDXXHNSA-N	446.430	4.486	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCCN2CCCC2)cc1	587886824	ZUBOUWRRFBPTKV-UHFFFAOYSA-N	431.363	4.178	30	1	IIEF	
N#CC[C@@]1(c2ccc(F)c(F)c2)N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21	963201389	YVTDGXCTCLANKW-AEFFLSMTSA-N	430.760	4.393	30	1	IIEF	
COc1cccc(/C=C2\S/C(=N/c3ccc(Cl)cc3)N(C)C2=O)c1OCC(=O)O	2104095	HDKOBTIJLYCVRZ-VCFFLEAFSA-N	432.885	4.046	30	1	IIEF	
CC(C)C1=C[C@@H]2C[C@]3(C=O)[C@@H]4CC[C@@H](C)[C@H]4C[C@@]2(/C=N/OC[C@@H]2CCCCO2)[C@]13C(=O)O	138234910	QOXACDYPUSFIJT-VXTABCFVSA-N	443.584	4.483	30	1	IIEF	
N#Cc1cccc(C(=O)Nc2cccc3c2CC[C@@H]3N2CCN(C(=O)C3CCCC3)CC2)c1	1857541465	YYMICDVHCXFIBG-VWLOTQADSA-N	442.563	4.132	30	1	IIEF	
CCn1c(=O)oc2cc(NC(=O)C[C@H](C)CC(=O)Nc3ccc(C#N)c(Cl)c3)ccc21	1857757792	VSOLOYHUEYHPLB-CYBMUJFWSA-N	440.887	4.133	30	1	IIEF	
CCO/C(O)=C1\C(C)=NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(SC)cc1	20028980	OUUYOVBJHCIPIH-YEZOGFKJSA-N	429.538	4.425	30	1	IIEF	
COc1cc2c(cc1OC)[C@@H](c1ccccc1)N(CCCc1ccc(O)c(/C=N/O)n1)CC2	95575047	SBGQSOCRQDSAMF-RBABYGSYSA-N	447.535	4.193	30	1	IIEF	
N#C[C@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc[n+](Cc2ccccc2Cl)cc1	169730392	JZDOBSJYAAFDPO-WIYYLYMNSA-N	442.882	4.424	30	1	IIEF	
C=C(C)[C@H]1C[C@@]2(C)[C@H](CC[C@@H](OC(=O)/C=C\C[C@@H](C)OC(=O)/C(C)=C\C)[C@@H]2C)[C@@H](O)C1=O	238765612	NBNCHLXKJUATKJ-ONEGRACNSA-N	446.584	4.321	30	1	IIEF	
O=C(CCCCCN1C(=O)c2cccc3c(Nc4cccc(F)c4)ccc(c23)C1=O)NO	1857561293	BBHHBNFCYBGQHQ-UHFFFAOYSA-N	435.455	4.384	30	1	IIEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](Sc1nccs1)C1=CCOC1=O	1857649481	LXERLWKCMTVEFV-BBQMYZGJSA-N	449.638	4.219	30	1	IIEF	
CC=C(C)C(=O)Oc1cc(COC(=O)[C@H](C)CC)ccc1[C@]1(COC(=O)[C@H](C)CC)CO1	2356462818	GHGSDMUHIKZPKX-BFIDETRKSA-N	446.540	4.462	30	1	IIEF	
NC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(OCCc2ccccc2)cc1	29040217	MZYNUFFEUICFHZ-UHFFFAOYSA-N	438.531	4.244	30	1	IIEF	
N#Cc1ccc(OCCOc2ccc(CC3=C(O)C(=O)c4ccccc4C3=O)cc2)cc1	40940476	NTXGLWIREOPJKW-UHFFFAOYSA-N	425.440	4.450	30	1	IIEF	
CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@@]12O[C@@H]1C[C@@H](C)CN[C@@H]1[C@@H]2C	169302694	CLEXYFLHGFJONT-ALSDKCDBSA-N	425.613	4.181	30	1	IIEF	
Cc1ccc(C#Cc2c(-c3ccc(Cl)c(C(=O)N4CCOCC4)c3)ccnc2C)cn1	202385191	HLXBXBHJRQZOKL-UHFFFAOYSA-N	431.923	4.286	30	1	IIEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc(C(F)(F)F)cc(Br)c3[nH]2)C1=O	587038160	DBOCTXBYBMKBQG-SNVBAGLBSA-N	434.237	4.137	30	1	IIEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C=O)(c2cccc(Br)c2)N1	587682777	VIDTVQGDOZXTRE-BMLIUANNSA-N	427.111	4.327	30	1	IIEF	
C=C(C)CNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(NCCC)c3F)C2)cc1	1772618538	KNHUUFGQNKJTOW-WIYYLYMNSA-N	440.563	4.496	30	1	IIEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@](O)(C(=O)CSCCC(=O)O)C[C@H]12	2356730629	WDCBJRUXJJRFIT-UTDKKQEXSA-N	434.598	4.026	30	1	IIEF	
CS(=O)(=O)Nc1ccc(C/N=C(\S)NCc2ccc(-c3ccccc3)cc2)cc1F	13672924	ODXOFVKIYYKKGF-UHFFFAOYSA-N	443.569	4.440	30	1	IIEF	
Cc1cccn2c(/C=N/OCc3cn(Cc4ccc(C#N)cc4)nn3)c(-c3ccccc3)nc12	96922862	DYKKFYOIVHGXEU-RWPZCVJISA-N	447.502	4.372	30	1	IIEF	
C[C@H](CCCCCC(=O)c1ccc2ccccc2c1)C(=O)NOCCCCC(=O)NO	103205580	LAMJQXDDOHNNDT-GOSISDBHSA-N	428.529	4.333	30	1	IIEF	
CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	238781165	PHTAMFNWUKAAAC-VXONQGSUSA-N	442.552	4.214	30	1	IIEF	
N#Cc1ccc(OC(F)(F)F)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587891466	GFHFFIQDMOSLKG-UHFFFAOYSA-N	427.209	4.474	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(I)c(OC)c(C(=O)O)c1	587917950	WOEKGTBVDUEVDS-UHFFFAOYSA-N	442.636	4.060	30	1	IIEF	
N#Cc1ccc2nnc(C(=O)N3CCC(c4cc(Cl)ccc4C(F)(F)F)CC3)n2c1	1772641284	MFDDYZMTSXINRF-UHFFFAOYSA-N	433.821	4.293	30	1	IIEF	
O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2ccc(-c3ccc(C(F)(F)F)cc3Cl)o2)C1	1857535839	DEHACTOQOBDPGQ-RQPXNKNVSA-N	443.853	4.243	30	1	IIEF	
Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C(C)C)CC1)cn2C	1857656843	LEVCPHXJHFEUFB-UHFFFAOYSA-N	443.551	4.368	30	1	IIEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@@H](C)C[C@]3(OC(=O)c3ccccc3)C1=O)C2(C)C	2356329021	PUMUUUQEIUDTCS-CYKJDCQPSA-N	438.564	4.338	30	1	IIEF	
COc1cc(/C(C)=N\N)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1	36238017	SVGACMULNZOBGU-YUMHPJSZSA-N	440.519	4.307	30	1	IIEF	
COC(=O)c1cnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1	587886949	WSIZYFUESQOZNX-UHFFFAOYSA-N	427.287	4.039	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1ccccc1C[C@H](NC(=O)OC(C)(C)C)C(=O)O	587901571	JASWOERDUNSXBW-IBGZPJMESA-N	429.900	4.269	30	1	IIEF	
C[C@@H]1CCCC[C@@H]2C(=O)C=C[C@H](OC(=O)c3ccc(Br)cc3)[C@@H]2CC(=O)O1	2356824722	GYAMSQCATFGLMX-TWILYEHCSA-N	435.314	4.242	30	1	IIEF	
COC(=O)[C@@H]1[C@@H](c2ccc(CNc3nccc(C)c3NC(=O)CC#N)cc2)[C@@H]2C=C[C@H]1CC2	28337944	RJLHDHQCZVMFRU-VAPSRWTKSA-N	444.535	4.323	30	1	IIEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@H](C)[C@H](O)C#CCC(C)(C)O)C[C@@H](O)C[C@@H]1O	38791756	UKQNCFNXBITWKF-JUOPNIRESA-N	442.640	4.289	30	1	IIEF	
CC[C@@H](Cn1cc(C#N)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl	43195550	KLTYQAJNDLZNSD-AWEZNQCLSA-N	437.352	4.159	30	1	IIEF	
C[C@](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	66167073	BCJNRNBOQWJRIM-QFIPXVFZSA-N	439.393	4.370	30	1	IIEF	in-vitro
N#C[C@@H]1C(=N)Oc2c(c(=O)oc3ccccc23)[C@@H]1c1cc[n+](Cc2cccc(Cl)c2)cc1	169730383	XVMYNTQLRSDDIW-PZJWPPBQSA-N	442.882	4.424	30	1	IIEF	
O=C[C@]1(c2ccc(Br)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587543065	HHCQMHMTINJEIT-GHTZIAJQSA-N	425.234	4.211	30	1	IIEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CC#N)(C2CN(C(=O)OC(C)(C)C)C2)N1	587760880	MOKJWCCRYJUEKP-MPBGBICISA-N	438.341	4.098	30	1	IIEF	
CC(C)(C)n1nnc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(F)cc21	587895474	GROFOZKXXGXYSF-UHFFFAOYSA-N	433.314	4.343	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1c(N)c(Br)cc(Br)c1N	587899375	BZKUCENLHRVGAH-UHFFFAOYSA-N	430.527	4.438	30	1	IIEF	
COc1ccc(Cl)cc1C#Cc1cc(I)c(OC)c(C=O)c1	587917738	PFTZWNKIERLNGV-UHFFFAOYSA-N	426.637	4.174	30	1	IIEF	
C=C1CCC[C@@H]2[C@]1(C)CC[C@@H](C)[C@]2(C)Cc1cc(C(=O)OC)c(O)c(NC(=O)CO)c1O	2356831156	JMPITXCUYSVFTM-OBXDYOMISA-N	445.556	4.157	30	1	IIEF	
Cc1cccc(-c2c(-c3ccc4nccnc4c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1	72182746	MEFCHFPHRIKGHY-UHFFFAOYSA-N	445.486	4.374	30	1	IIEF	
N#Cc1ccc(-c2cs/c(=N\c3ccc(S(N)(=O)=O)cc3)n2C2CCCCC2)cc1	473107207	ICYQYHUHWIFUDW-LVWGJNHUSA-N	438.578	4.473	30	1	IIEF	
CC(C)(C)OC(=O)N1C[C@H](C#N)[C@]2(C1)Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587344867	NZAICBDIJFGDRX-VNJOCVIMSA-N	438.455	4.019	30	1	IIEF	
COc1ccc(NN=C(C(C)=O)[C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587745378	FPKRSAGTIGBDRU-XUSGNXJCSA-N	448.336	4.403	30	1	IIEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)CCN1CCOCC1	2356394000	ZXZKPBXOLRXLDZ-PWHFEESISA-N	429.601	4.152	30	1	IIEF	
C=C(C=C[C@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(CO)[C@H]3CC[C@@]21C)C(C)C	2356439930	IJPAWOHKBUAITQ-KZTZDXCISA-N	446.672	4.469	30	1	IIEF	
C=CCNC(=O)[C@]1(N(CC(C)(C)C)C(=O)c2cccnc2)CCCc2cc(OC)ccc21	28953468	YCCGKLMXLLZRMB-SANMLTNESA-N	435.568	4.113	30	1	IIEF	
COc1ccc(/C=C\C(=O)O)c(OCc2cn(-c3ccc(C#N)cc3)nn2)c1CC=C(C)C	299824442	CBJGIVIJEFCHLH-JYRVWZFOSA-N	444.491	4.333	30	1	IIEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C[C@@](O)(C(=O)CSCCC(=O)O)C[C@H]12	2356730628	WDCBJRUXJJRFIT-SVTSIIPWSA-N	434.598	4.026	30	1	IIEF	
COc1ccc(C(=O)/C(Cc2ccccc2)=C(\C(=O)O)c2cc(OC)c3c(c2)OCO3)cc1	26011632	HKLZPDIAPVJSFU-ATJXCDBQSA-N	446.455	4.396	30	1	IIEF	
CCN1C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1cccc(C(=O)O)c1	35657218	HLPAPLLYVIXROY-RQQQWSHVSA-N	442.493	4.035	30	1	IIEF	
C[C@](O)(c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1)C(F)(F)F	587892181	AYAJERNLTHLUEE-IBGZPJMESA-N	430.253	4.474	30	1	IIEF	
CN(Cc1ccccc1)c1ccc2c3c(cccc13)C(=O)N(CCCCCC(=O)NO)C2=O	1857607159	XIBYSMPUNMZEDF-UHFFFAOYSA-N	445.519	4.138	30	1	IIEF	
C=C(C)[C@H](O)CC[C@]1(C)CC=C(COC)C(=O)[C@@H](CC(C)=O)[C@@H]1C=COC(=O)C=C(C)C	2356619357	CZICNTPMRXWHHG-WOLJRWFJSA-N	446.584	4.490	30	1	IIEF	
COc1ccc(C(=O)N[C@@H](CC(=O)O)c2ccccc2C)nc1-c1ccc(C#N)cc1F	203333871	IXADAXIBYJMSCP-FQEVSTJZSA-N	433.439	4.022	30	1	IIEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1N[C@H]1CCCC[C@H]1O	587879661	YUWGJEHLXLPAPE-FCHUYYIVSA-N	431.363	4.419	30	1	IIEF	
CN(C)c1ccnc(-n2cccc2[C@@H]2c3ccsc3CCN2Cc2cccn2C)c1C#N	962376305	VRPPBKPVJHMGIM-DEOSSOPVSA-N	442.592	4.358	30	1	IIEF	
O=C1C=CC(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)=C/C1=C1/Nc2ccccc2O1	136692426	DQFMBYZOGGWQGP-FCDQGJHFSA-N	443.459	4.262	30	3	IIEF