smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Nc1cccc(C(=O)Oc2ccccc2CP(=O)(c2ccccc2)c2ccccc2)c1	68600822	GFAOERVXVDCUAN-UHFFFAOYSA-N	427.440	5.002	50	1	IKGF	biogenic
C=C(C)/C(=C\C=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]3CC[C@@]21C	152867072	INUZXSAEOANMOA-QPUAFWEGSA-N	426.685	7.124	50	1	IKGF	
CC(C)CCOc1cc2nc([C@H](Br)C(C)(C)F)[nH]c2cc1Br	587086554	CWXKEGIQBLEGER-AWEZNQCLSA-N	436.163	5.934	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(c2ccc3c(c2)CCCC3)[C@H]1c1ccc(F)cc1	587324832	AHUITTUTPSEMJK-AZGAKELHSA-N	436.910	5.903	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(Cc2ccccc2Cl)[C@H]1c1ccc(F)cc1	587324996	BMKVFGOATQZBCH-GMAHTHKFSA-N	431.290	5.764	50	1	IKGF	
C[C@]1(c2ccc(O)c(CCCl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329642	YSVIULGZOIMCHN-LADGPHEKSA-N	426.871	5.293	50	1	IKGF	
CCCCCc1c(CBr)nc2c(oc3ccccc32)c1-c1cccc(OC)c1	587358350	CQWDOURZPMWLIS-UHFFFAOYSA-N	438.365	7.284	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)C1CCCCCC1	587537975	MDMFFOUVPLEVAV-DENIHFKCSA-N	431.326	5.458	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@H](Br)[C@H]1CC[C@@]2(C)C1(C)C	587685465	TUUPQIPILLDAQM-WJPONERXSA-N	445.214	5.537	50	1	IKGF	
Fc1cc(F)c([C@@]2(CBr)NCCc3cc(-c4ccccc4)ccc32)cc1F	962659430	GRZHIWNBAYLYPU-QFIPXVFZSA-N	432.283	5.555	50	1	IKGF	
C[C@@H](CC=CC(C)(C)OO)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356525497	QQEUWBZMBRKWBL-CZCQBSRQSA-N	430.629	5.956	50	1	IKGF	
C=C(C)C(=CC=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]3CC[C@]12C	2356598200	INUZXSAEOANMOA-HQIMOVAUSA-N	426.685	7.124	50	1	IKGF	
CC(=NCCSSCCN=C(C)C1=C(O)C[C@@H]2[C@@H]1C2(C)C)C1=C(O)C[C@H]2[C@@H]1C2(C)C	2356868601	XDQWOAYFSJBOSW-KFVVBQDRSA-N	448.698	6.266	50	1	IKGF	
COc1ccc(/C=N/NC(=O)c2cc(C34CC5CC(CC(C5)C3)C4)c3ccccc3n2)cc1	28640573	JAIAMUAUSAHAOI-STBIYBPSSA-N	439.559	5.475	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccc(CCl)cc1	587541220	DXNAXTKBNZVTMJ-RPLLCQBOSA-N	442.898	6.036	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(CBr)cc2)N1	587672601	GNISNCHKGDZQIS-ZMZPIMSZSA-N	427.155	5.281	50	1	IKGF	
COc1ccc([C@@]2(CCCCCCCl)NCCc3cnc4c(OC)cccc4c32)cc1	963070234	SNJVOWSWNWIYCF-AREMUKBSSA-N	438.999	5.831	50	1	IKGF	
Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)c(F)c2)n2nc(C(C)(F)F)nc2n1	1857596481	NLEHXOQPQQDQBB-UHFFFAOYSA-N	433.328	6.085	50	1	IKGF	
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)[C@@H]2c2cccnc2)C1=O	1857773247	WCWCNJSCEFGQPO-FQEVSTJZSA-N	449.551	5.028	50	1	IKGF	
C=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCOC2(CCC(=CC(=O)OCC)CC2)OO1	49878414	WTHAJNUFAYMSDP-PVCWFJFTSA-N	434.532	5.864	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(C2CCCCC2)[C@H]1c1ccc(F)cc1	587324172	WUJBYRGJDRPKRP-UNMCSNQZSA-N	433.317	5.604	50	1	IKGF	
CC(C)Oc1ccc([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587501803	YKJOZIVAMPQZBG-QHCPKHFHSA-N	429.354	5.608	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C2CC2)([C@H](Cl)c2ccccc2F)N1	587725365	CUZXBCSHECZALX-LAOHPYGUSA-N	426.732	5.847	50	1	IKGF	
Cc1ccc([C@]2([C@@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587497040	BPWDIVASIGTNEG-JLCFBVMHSA-N	433.773	6.171	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(C)C1(C)C	587674488	XBYHUOKKJXHBKR-ZLMCBENZSA-N	445.214	5.537	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCCCl)(c2ccc(Cl)s2)N1	587849268	RTZHTHSJUOHCIS-DYZYQPBXSA-N	437.205	6.100	50	1	IKGF	
O=C(NN=C1C[C@H](c2ccccc2)N[C@@H](c2ccccc2)C1)c1ccc(C(F)(F)F)cc1	1772630144	ARKAWIUZGYLJJK-DHIUTWEWSA-N	437.465	5.657	50	1	IKGF	
CC1(C)Oc2cc(C34C[C@H]5C[C@@H](CC(N=C=S)(C5)C3)C4)cc(O)c2[C@@H]2C[C@H](O)CC[C@H]21	299862963	ODWGEFARDASKGE-HWHRJWABSA-N	439.621	5.501	50	1	IKGF	
Cc1ccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)o1	587324136	WGTRSYNVTOLDFP-TZIWHRDSSA-N	431.257	5.082	50	1	IKGF	
COc1ccc([C@@]2(CCCCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587684581	LDMUIPQUFXGZPI-RNODOKPDSA-N	426.757	5.394	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(CBr)c(F)c2)N1	587723796	CHTBAGSQEOIWDR-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
Cc1ccc(Oc2cccc(CN3CCN(C(=O)Oc4ccc([N+](=O)[O-])cc4)CC3)c2)cc1	49762733	PNDGXRXVUAOTAB-UHFFFAOYSA-N	447.491	5.012	50	1	IKGF	
CC1=NN=C2OC(N)=C(C#N)[C@H](c3ccc(Oc4nc(Cl)c(Cl)cc4Cl)cc3)[C@@H]12	103039002	DBSZVZLOORWPGR-CABCVRRESA-N	448.697	5.046	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587321301	IRTIUDKWAYYODK-OAJKGFPOSA-N	441.296	5.569	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(F)cc1F)([C@@H](C)Br)CC2=O	587467414	RPFIUODOOQFUKQ-BIBXISHDSA-N	425.269	5.267	50	1	IKGF	
Cc1cc(C)cc(-n2c(C)cc([C@@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)c1	587500089	YIDQRXAYLKBGNN-NDEPHWFRSA-N	448.006	6.689	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567386	HJMCZSDZXMPEJC-VCHGGQOGSA-N	443.268	5.172	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(F)cc2)([C@@H](C)Br)N1	587734135	SVZZPZMGYVBNEC-PJYBLOJUSA-N	445.145	5.289	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSC#N)(c2ccccc2Cl)N1	587842836	GQNVLHYCFPPVQR-BBATYDOGSA-N	425.754	5.234	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1nc(CCl)co1	587879639	XPVVHCQXXGIEFH-UHFFFAOYSA-N	433.722	5.098	50	1	IKGF	
C[C@H](Br)Cc1ccc(O)c(-c2ccc(O)c(C[C@H](C)Br)c2)c1	70463307	KLQUPRQOUGLXHB-RYUDHWBXSA-N	428.164	5.417	50	1	IKGF	
CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccc(N=C=S)cc1)[C@@H](c1ccc(Cl)cc1)C2	100646689	OYLQZZGIZCVNHU-ODAXIHTASA-N	440.996	5.427	50	1	IKGF	
Cc1ccc2c3c(cc(-c4cccc(NC(=O)[C@H](C)Cl)c4)nc13)-c1ccccc1C2=O	586993817	QGJQFYHEWKWUJX-HNNXBMFYSA-N	426.903	5.987	50	1	IKGF	
O=C1C[C@](c2ccccc2)(c2ccc(CBr)cc2)Oc2c1ccc1c2CCCC1	587499703	OFBNPAIZLFQZDS-SANMLTNESA-N	447.372	6.369	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)c(CBr)c1	587875322	RQYKUNHRGFCQGF-UHFFFAOYSA-N	445.571	5.252	50	1	IKGF	
CCN(c1ccc(-c2csc(/C(C#N)=C/C=C\c3ccccc3)n2)cc1)S(C)(=O)=O	587923495	TUFCNFUUCZKHAI-HLLJFSTMSA-N	435.574	5.216	50	1	IKGF	
COC(=CC(=O)N(C)[C@H](Cc1ccccc1)c1nccs1)C[C@@H](C)C(Cl)Cl	2356668765	AOEGCPSVMLZAOC-RHSMWYFYSA-N	427.397	5.246	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](C2CC2)([C@@H](Cl)c2ccccc2F)[C@H]1c1ccc(F)cc1	587330395	HCMKJROZYUIQKM-HVCNVCAESA-N	440.873	6.158	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@H]2C[C@]3(C)C2=C(C=O)C[C@H]2CC(C)(C)C[C@@H]23)c(C)c1Cl	85911672	HTYGPZSURXEEQG-JSSCDYMKSA-N	432.944	5.250	50	1	IKGF	in-man
COc1ccc(OC)c([C@H]2C(C#N)=C(C)N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)c1	103582956	MAOYBDWWCFBDBN-FYSMJZIKSA-N	434.923	6.083	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587325770	ZDPSWWPHMWYYJP-RJZKYMFLSA-N	435.882	5.894	50	1	IKGF	
CC(C)(C)c1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587326834	NDRIRYFKLSURLT-JYFHCDHNSA-N	438.926	6.322	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(CBr)ccc1F	587559859	ZUIIMOZOEDBWLT-WIYYLYMNSA-N	429.241	5.129	50	1	IKGF	
COc1ccc(Cl)c2c1CCN[C@H]2c1ccc(N(CCCl)CCCl)cc1C	963268905	ARPYIYMMJLCCRF-NRFANRHFSA-N	427.803	5.176	50	1	IKGF	
O=C(CCl)Nc1cccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)c1	1857550378	YMPYAYRZCIRFCJ-UHFFFAOYSA-N	447.922	5.060	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@]34C=C[C@@]12OO4	255213574	GRGWPUZWMHKISD-ASHKMTMBSA-N	428.657	6.474	50	1	IKGF	
C[C@H](Cl)[C@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587325023	WGCIJLMIBXOOSZ-MLORMASFSA-N	436.870	5.289	50	1	IKGF	
COc1cc2c3c(c1)O[C@](C)([C@@H](Br)Cc1cccc(Cl)c1F)[C@@H](C2)C3=O	587426800	PVMZHTHKUHSEHB-RISOHXOYSA-N	439.708	5.000	50	1	IKGF	
C[C@@]1(CCCCCBr)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963832352	OPSDARXEWRTSST-DEOSSOPVSA-N	441.413	6.063	50	1	IKGF	
COc1ccc(/C=N/NC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1	29123268	RFQPXCCFLPANBU-AFUMVMLFSA-N	428.319	5.438	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@H](O)CC[C@]12C)OO3	119378650	VXOZCESVZIRHCJ-USHJIEDQSA-N	428.657	6.474	50	1	IKGF	endogenous,in-man
CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)cc1Cl)(C(Cl)Cl)CC2=O	587460558	UDWJLEIZWFQSAQ-LJQANCHMSA-N	434.146	6.316	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(NC(=O)C(C)(C)CCl)cc1)CC2=O	587462474	ZSLHFJPMOZUKSB-XMMPIXPASA-N	429.944	5.429	50	1	IKGF	
FC(F)(F)c1ccc([C@]2(CBr)NCCc3cccc(-c4ccccc4)c32)nc1	962665135	JHWGCJPXMKAFOP-NRFANRHFSA-N	447.298	5.552	50	1	IKGF	
Cc1ccc(C2=C(C#N)C(=O)N[C@](c3ccc(-c4ccccn4)cc3)(C(F)(F)F)C2)cc1	1772593033	ADSGJCJBFIDIRG-XMMPIXPASA-N	433.433	5.312	50	1	IKGF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4)C(C)C	255280413	XGUKSASAYIQRBB-WBIZBJRUSA-N	428.657	6.618	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(c2c[nH]c3cc(F)ccc23)[C@@H]1c1ccc(F)cc1	587334181	LQOGCNDMSYDSAT-ISKFKSNPSA-N	439.845	5.645	50	1	IKGF	
CC[C@@H](c1ccccc1)[C@@]1(c2ccc(OCCCl)cc2)CC(=O)c2cc(C)cc(N)c2O1	587377365	WUKOUQQXMWFSLH-HOFKKMOUSA-N	449.978	6.249	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)CCC1CCCC1	587537105	AOVOFFCYVMHPPI-UGKGYDQZSA-N	431.326	5.458	50	1	IKGF	
Cc1cc([C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1C(C)C	587689229	RALVBAGLFWTXBU-FKIZINRSSA-N	427.789	5.604	50	1	IKGF	
CC(=CBr)C=C(Br)[C@@H](Cl)[C@@](C)(Cl)C=CBr	2356816081	CXLCVILVDNAHJT-ZJUUUORDSA-N	441.816	6.077	50	1	IKGF	
CC(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)Oc4ccc([N+](=O)[O-])cc4)CCC[C@]3(C)[C@@H]2C[C@@H]1O	2356867978	DBTJWVCUUAUKAQ-ZFHDUQIYSA-N	439.552	5.606	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)([C@@H]2Cc3ccccc32)N1	587673648	OXXRWFQRJQDUSV-RWTORFTKSA-N	439.166	5.053	50	1	IKGF	
Fc1cccc2c1[C@H](c1cc(S(F)(F)(F)(F)F)ccc1Cl)N1CCC[C@@H]1C2	963111501	OKARVFSIUGFIAP-XIKOKIGWSA-N	427.841	7.246	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CCl)c1ccc(Br)c(Cl)c1O	963244656	XIDWTWZIFZDIJP-RBZFPXEDSA-N	443.212	5.947	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](C=C(C)CCC=C(C)C)O3)O[C@@H]2C=C1C	2356336117	JSCKLKJMTSHYBU-ACFIUOAZSA-N	440.580	5.533	50	1	IKGF	
C[C@@H](CC=CC(C)(C)OO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356635526	AYMGCCLETSIKFO-OJXQJFKMSA-N	442.684	7.167	50	1	IKGF	
C=C(c1ccc(C2CCCCC2)cc1)[C@@H]1COC2(CCC(=CC(=O)OCC)CC2)OO1	43523701	XDVIKPLRIOQVGC-QSAPEBAKSA-N	426.553	5.854	50	1	IKGF	
CCCC/C=C\C=C/CCCCCCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](CC(=O)O)OO2)O1	44417255	GAPWLWSFQQHPET-RABNHCQVSA-N	436.633	6.911	50	1	IKGF	
C[C@H](C/C=C/C(C)(C)OO)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	44431545	QTGIEXCCAJYMHL-NGKGSRHYSA-N	428.613	6.164	50	1	IKGF	
CC(C)[C@@]1(Cl)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3C[C@@H](Cl)[C@@]2(Cl)[C@@H]1Cl	149583197	CUPOGARAUNRNNM-CFGKNWDVSA-N	444.270	6.523	50	1	IKGF	
COc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1Cl	587325643	GJWPZDMCRCFTFN-GGAORHGYSA-N	447.289	5.687	50	1	IKGF	
N#CSC[C@]1(c2sccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587374003	JULISTLTZZFKQP-NQIIRXRSSA-N	445.924	5.715	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(CCc4cccs4)c1C)[C@@H](C2)C3=O	587449829	HQWMORVLQTYEHK-GBXCKJPGSA-N	441.980	5.299	50	1	IKGF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCl)c1cc(Cl)sc1Cl	963192192	QGVZJJRYIZPSKQ-UGKGYDQZSA-N	447.818	6.660	50	1	IKGF	
COc1ccc(-c2nc(C(=O)N/N=C/c3ccccc3)cc3c4ccccc4n(C)c23)cc1	73164038	IZDHFCTYCANHTG-OGLMXYFKSA-N	434.499	5.166	50	1	IKGF	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cc2ccccc2nc1Oc1ccccc1	98082168	KUZWOTXQXVSDBM-HSZRJFAPSA-N	437.499	5.478	50	1	IKGF	
COc1ccccc1Nc1ccccc1-c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587240619	MCVSCGMFFLIGJQ-UHFFFAOYSA-N	441.425	7.640	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc3c(c1)CCC3)([C@H](C)Br)CC2=O	587455396	BKPDQCJTHCQBAI-LFVRLGFBSA-N	429.354	5.478	50	1	IKGF	
N#C[C@H](c1nc(-c2ccccc2)cs1)[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587536354	VDWACWDPIAPZTA-NLFFAJNJSA-N	448.975	5.939	50	1	IKGF	
CCc1c([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)[nH]c(C)c1C(C)=O	587686827	XQNRCTFRBHOOML-CFMSYZGJSA-N	441.772	5.006	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)cc2CBr)N1	587725643	FSDNQQKJIGZKDO-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2ccccc2S(F)(F)(F)(F)F)N1	962980476	UWATZNYRZAIOSB-NHYWBVRUSA-N	449.775	5.964	50	1	IKGF	
CCCCO[C@@H](Cc1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1)C(=O)O	43024335	GCZBLWJRMYVJBL-MOPGFXCFSA-N	425.616	5.152	50	1	IKGF	
CCCCCCOc1ccc2c(c1)CCc1cnn(CCN(CCCl)CCCl)c1-2	169320670	SWTWHTPSHXOVAJ-UHFFFAOYSA-N	438.443	5.387	50	1	IKGF	
COc1cc(OC)c([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CCl	587685132	NTRFKQHZFNCYOZ-PRWKNARSSA-N	442.756	5.142	50	1	IKGF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@H]1CC[C@@H]2N(CCCl)CCCl	2356311893	WSFHWKVFVZZVNI-WBIUVFFSSA-N	432.907	6.705	50	1	IKGF	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1c(-c2ccc(F)cc2)[nH]c2ccccc12	103206952	VNFZRKAIISGCQG-OAQYLSRUSA-N	427.479	5.425	50	1	IKGF	
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#C[Si](C)(C)C(C)(C)C)CC[C@H]12	195409184	RTPLBDRHEPPAJI-COFKYPDJSA-N	444.651	5.458	50	1	IKGF	
COC(=O)c1cc2nc(/C(C#N)=C\c3ccc(C)cc3)[nH]c2c(F)c1Nc1ccccc1	587187878	MHMWMSUZZCOTKV-ATVHPVEESA-N	426.451	5.605	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C)c1O	587328939	WQZRWCPRYDRKQV-QPPBQGQZSA-N	426.871	5.347	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21	587725357	CSOCCHLKTROHLJ-LIBAHTEVSA-N	445.145	5.289	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(CBr)cc2F)N1	587726614	YKKBTPSZMUNREM-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
COc1ccc2c(c1OC)[C@](c1ccccc1)([C@@H](Br)C(C)C)N(C)[C@H](C)C2	962625081	LNNTUCBQZMDXEH-UZFJHSOTSA-N	432.402	5.243	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C)OO4	253685182	VXOZCESVZIRHCJ-KIAGQUNTSA-N	428.657	6.474	50	1	IKGF	
Fc1c(F)c(F)c(/C=C\c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c(F)c1F	587134484	LXLFMRRWGGYPHL-RQOWECAXSA-N	436.274	7.086	50	1	IKGF	
N#CSC[C@@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587369899	REXHFBGJXUGFGN-GGAORHGYSA-N	439.895	5.653	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc3sccc3c1)CC2=O	587498243	ZMWFHAZXFGMTSX-OAQYLSRUSA-N	431.351	5.815	50	1	IKGF	
c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1CN1CCOCC1	1772579451	UNLDBZAUYJVOND-UHFFFAOYSA-N	439.596	5.004	50	1	IKGF	
C=C[C@](CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C)(OO)C(C)C	2356506699	OGDRGCKZHFIIHA-ZXXKESJBSA-N	444.700	7.413	50	1	IKGF	
CCCCCCCCCCC=C(C)C(C=O)=CCCCCCCCCCCCCCC	2356798854	SXLUBVVUDKWYEC-UHFFFAOYSA-N	432.777	10.680	50	1	IKGF	
CSc1nc(NCc2ccc(F)cc2)c2cnn(C[C@H](Cl)c3ccc(F)cc3)c2n1	40916236	KPGGMMWEAQLRRP-SFHVURJKSA-N	445.926	5.419	50	1	IKGF	
CCOc1ccc2c(=O)c(-c3ccc(OC)c(N(CCCl)CCCl)c3)coc2c1	84711705	JZEACZBMOVZCJG-UHFFFAOYSA-N	436.335	5.151	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34CC[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255207273	DPGGKQMEXXPPJG-KGHQQZOUSA-N	430.673	6.698	50	1	IKGF	
O=C1C[C@](CBr)(c2cccc(Cl)c2Cl)Oc2c1ccc1c2CCCC1	587497315	BYHADEXMBHHDBJ-FQEVSTJZSA-N	440.164	6.128	50	1	IKGF	
O=C(Cc1ccc(CBr)cc1)Oc1c(-c2ccccc2)[nH]c2cc(F)ccc12	587632986	USXOAMFEZLOAMS-UHFFFAOYSA-N	438.296	6.017	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(CCl)c(C#N)c3ccccn23)N1	587686527	VOURNUMMWAAMIA-NSPYISDASA-N	432.724	5.075	50	1	IKGF	
C[C@H](CCCCCCC/C=C/C=C/c1ccccc1)C[C@]1(C)C[C@@](C)(CC(=O)O)OO1	44306098	QEZFUJABTFESFF-XAJVKNIKSA-N	428.613	7.357	50	1	IKGF	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12	103206974	DIGZQFRVMMPDBN-OAQYLSRUSA-N	443.934	5.939	50	1	IKGF	
CC(C)(CCl)C(=O)Nc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587103745	KXTHTURMDIHYIE-UHFFFAOYSA-N	440.930	6.317	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc3c(c2)CCC3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587324595	RQBSQJSEJVMHDX-IAVPUSHASA-N	436.910	5.902	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cccc3ccccc13)CC2=O	587456230	LFFCPYWQMNWHIN-HSZRJFAPSA-N	425.322	5.754	50	1	IKGF	
O=C1C[C@](C2CC2)([C@H](Br)c2ccccc2F)Oc2c1ccc1c2CCCC1	587507339	WFYVNKCCFGLBBK-PKTZIBPZSA-N	429.329	5.955	50	1	IKGF	
N#Cc1cccc([C@]2(CCCCCl)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1	963208261	SEJCYDLCNHLXTO-VSGBNLITSA-N	439.990	6.334	50	1	IKGF	
CC(C)(C)[Si](C)(C)O[C@@]12CC[C@@]3(C)[C@@H](CC[C@]45C(=O)[C@H]6[C@@H](C[C@H]34)[C@]6(C)C5=O)[C@]1(C)C2	1772649542	ZIVSKWSIKUIDAM-WWTWSJMPSA-N	428.689	5.778	50	1	IKGF	
C[C@@]1(CC(=O)NCc2cccc(Oc3ccc(Cl)cc3)c2)CC2(CCCCC2)OO1	49679869	UGFNICCLSQNUSD-HSZRJFAPSA-N	429.944	5.952	50	1	IKGF	
COC(=O)c1cc2nc(/C(C#N)=C/c3ccc(C)cc3)[nH]c2c(F)c1Nc1ccccc1	587187879	MHMWMSUZZCOTKV-SFQUDFHCSA-N	426.451	5.605	50	1	IKGF	
Cc1cccc([C@]2([C@@H](C)Br)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587539667	XFGRTWDNMVXEQY-XLHILCRZSA-N	439.305	5.341	50	1	IKGF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4)C(C)C	2356428819	YXXHYKUZOXXRTH-LUTOSXJGSA-N	440.668	6.784	50	1	IKGF	
Cc1oc(-c2ccc(Cl)cc2)cc1/C(O)=C(C#N)/C=N/c1cccc(OC(F)(F)F)c1	101827495	YDUOFQGDLYHMDE-GYWAQSFVSA-N	446.812	7.002	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(C(F)(F)F)cc1)CC2=O	587464706	WJTQHFKARWQJCV-LJQANCHMSA-N	443.259	5.619	50	1	IKGF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(/C)C=O)C(C)(C)C[C@H](O)C1	936069455	AVPAEFHIEZLSLZ-UDRDWKSBSA-N	432.648	7.693	50	1	IKGF	in-vitro
CCCC[C@H]1C(=O)O[C@@H]2O[C@@]3(CCCCc4ccccc4)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	38152971	VYYHWSPQTXJHED-AUBPUCFKSA-N	442.596	5.958	50	1	IKGF	
COC(C)(C)[C@H](Br)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	586970169	AYTKYJHVGDSFFI-SNVBAGLBSA-N	430.062	5.205	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1CC[C@H]2Br	587677992	BXHQWHUCJQTIII-CYXMAGCYSA-N	439.166	5.076	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1ccc(C4CCCCC4)cc1)[C@@H](C2)C3=O	587413794	QJIOQIAQCTWJKM-GBXCKJPGSA-N	441.365	5.781	50	1	IKGF	
CCCCCCc1ccc([C@@]2([C@H](C)Cl)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587461640	XVCBGHVVCKXWLZ-QYBDOPJKSA-N	429.000	6.956	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)([C@H](Cl)N=O)N1	587689316	RRGYRFMKMASJTL-XQJGPMGFSA-N	432.120	5.351	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)ccc2CBr)N1	587727598	OLCNYPGWVOWHGT-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
CO[C@@H]1C=C(Br)C(C)(C)[C@]2(CC[C@](C)(Cl)[C@@H](Br)C2)[C@]1(C)O	2356798903	SZJQNRCBAIBJTJ-FHXAZYNBSA-N	444.635	5.002	50	1	IKGF	
Clc1ccc(CNc2ncnc3c2cnn3C[C@H](Cl)c2ccc(Cl)cc2)cc1	29135752	XCLKQOXTOREXGR-SFHVURJKSA-N	432.742	5.725	50	1	IKGF	
ClCCOc1ccc2cc1COCC=CCOCc1cccc(c1)-c1ccnc(n1)N2	254135241	XTRLHFSOKPUNCR-UHFFFAOYSA-N	437.927	5.108	50	1	IKGF	
CCCCOc1ccc([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587498096	FJKFTGDFLIBPNK-XMMPIXPASA-N	443.381	6.000	50	1	IKGF	
N#C[C@@H](c1nc(-c2ccccc2)cs1)[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587536353	VDWACWDPIAPZTA-NBGIEHNGSA-N	448.975	5.939	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2cc(F)cc(F)c2)N1	587732054	MTPVHIURYGOPML-XYZCENFISA-N	449.108	5.039	50	1	IKGF	
O=C(NNc1ccccc1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1	1772599319	NRHAVVWAXVZBFN-JQIJEIRASA-N	446.514	5.629	50	1	IKGF	
Cc1nn(Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c(C)c1Br	586978948	MDUSOBHOYOKMPA-UHFFFAOYSA-N	431.228	5.844	50	1	IKGF	
O=C(CCCCl)Nc1ccccc1-c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587104656	WBARJGVDOSRWHD-UHFFFAOYSA-N	426.903	6.071	50	1	IKGF	
Cc1ccc([C@]2([C@H](C)Br)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587537585	IGNXXNOXXXDWIB-NQKDMWHGSA-N	439.305	5.341	50	1	IKGF	
FC1(F)CCC([C@@]2(CCl)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)CC1	962961131	SPLFYFJZNVSOCI-HXUWFJFHSA-N	437.880	5.616	50	1	IKGF	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356655199	ZXLHLARUMBTBPX-XFEINWRMSA-N	446.716	7.493	50	1	IKGF	
CCN1C(c2ccc(F)cc2)=CS/C1=C(/C#N)c1nnc2n1-c1ccccc1SC2	3199517	HHZAYQDZROWHMR-JWGURIENSA-N	433.537	5.272	50	3	IKGF	
CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCOCCOCCCl)c1ccc(O)cc1	29320186	DLYURNKBANIWJK-RPBOFIJWSA-N	435.004	5.992	50	1	IKGF	
Oc1ccc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c(Cl)c1	587054577	ORPZCDRTFRONLE-UHFFFAOYSA-N	449.626	7.009	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1cc(C)n(-c3ccccc3)c1C)([C@H](C)Cl)CC2=O	587457704	BJMKQSZQPBTUBE-HFJWLAOPSA-N	437.967	6.240	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@@H](C)Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21	587689476	SURIROHZCAVTGQ-SMSPXONGSA-N	435.768	5.783	50	1	IKGF	
CC(C)(C)c1cc(/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)cc(C(C)(C)C)c1O	587922931	ZFWDEEIJYCJQQQ-WQRHYEAKSA-N	434.580	7.314	50	1	IKGF	
Cc1ccc2nc(-c3ccc(N4C(=O)[C@@H](Cl)[C@@H]4c4ccc(Cl)cc4)cc3)sc2c1	1662773	RUOMUWZHOSWMCW-SFTDATJTSA-N	439.367	6.620	50	1	IKGF	
CC[C@H]1O[C@H]([C@H](O)C/C=C\C#C[Si](C)(C)C)C/C=C/C[C@H]1O[Si](C)(C)C(C)(C)C	195479626	AEAYTIFDAAZKPN-JZJJSOLQSA-N	436.785	6.079	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3ccnc4[nH]cc(Br)c34)[nH]c2c1	587003837	OKPUZUPGWZWZAL-UHFFFAOYSA-N	439.207	6.526	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2([C@H](C)Cl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587544845	PCWMWGBAEJXSDY-IJHUGTEESA-N	439.895	5.024	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(CCC2CCCC2)N1	587674248	VJBXNSOEFDDCRG-KZULUSFZSA-N	433.203	5.683	50	1	IKGF	
CCCC(=O)Nc1ccc([C@@]2([C@H](C)Cl)c3cc(OC)ccc3CCN2C(C)C)cc1	962092222	PRYYMLQFXDUFNJ-BVZFJXPGSA-N	429.004	5.571	50	1	IKGF	
CCCC1([C@H](O)c2cccc([C@H]3[C@H](O)C[C@@H](Cl)[C@@H]3C/C=C\CCCC(=O)O)c2)CCC1	38378431	NJOXKYGJCYOIRG-BEKRVPLPSA-N	449.031	5.963	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(c2csc3ccccc23)[C@H]1c1ccc(F)cc1	587371066	DBPBGNPIXWJHQP-LADGPHEKSA-N	438.907	6.239	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(F)c(CBr)c1	587555292	GGAZWIHYWOARAE-GHTZIAJQSA-N	429.241	5.129	50	1	IKGF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CCCCCl)(c2ccccc2C(F)(F)F)N1	962947656	JVXKEQKFXQYBLP-WAIKUNEKSA-N	434.933	6.764	50	1	IKGF	
Cc1cc([C@]2(CCl)NCCc3c(Cl)cc(Cl)cc32)c(C)n1OCc1ccccc1	963115118	ZLXKQMDKNIYARD-QHCPKHFHSA-N	449.809	5.669	50	1	IKGF	
Cc1ccc(S(F)(F)(F)(F)F)cc1[C@H]1c2cccc(Br)c2CCN1C	963282114	VMDXCIOEZOHMFR-QGZVFWFLSA-N	442.291	6.992	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2cccs2)[C@H]1c1ccc(F)cc1	587377254	RCCZUYDOCRANFQ-ICSRJNTNSA-N	433.298	5.242	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1c[nH]c3ccccc13)([C@H](Cl)c1ccccc1)CC2=O	587458190	HLHCMUJDFQPTBT-SXOMAYOGSA-N	445.946	6.667	50	1	IKGF	
Cc1c([C@@]2(CBr)NCCc3cc(Cl)ccc32)sc2ccc(Cl)cc12	963390652	MOBWAHGECGEWFB-IBGZPJMESA-N	441.221	6.301	50	1	IKGF	
CC/C(=C\C1CCCCC1)[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1	8829543	YPLXNFWCWPNDOY-XJYAXMNPSA-N	443.571	7.163	50	1	IKGF	
Cc1cccc(C)c1Nc1nnc(SC/C(O)=C(\C#N)c2nc3ccccc3[nH]2)s1	101559791	ICWSXFFSLOKMRX-VKAVYKQESA-N	434.550	5.360	50	1	IKGF	aggregator
Cc1cc([C@@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccccc1	587497151	HIGPOEPFBMLUBW-PPHZAIPVSA-N	433.979	6.461	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1cccc(F)c1	587507200	UVQDSHNYMWIGGM-AREMUKBSSA-N	437.942	6.212	50	1	IKGF	
COc1ccc([C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl	587688184	JMVDUIWDWRDQRY-XTZNXHDOSA-N	433.148	5.267	50	1	IKGF	
C=C[C@](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	2356619743	SICXMLBXUWOBEI-BLSCXROTSA-N	442.684	7.621	50	1	IKGF	
COc1ccc([C@@]2(CCCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587327041	OENWPPORNNVJKI-ISKFKSNPSA-N	426.871	5.423	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(-c4ccc(C(C)C)cc4)c1C)[C@@H](C2)C3=O	587419718	YJAMCIZWLWDZGJ-WNCULLNHSA-N	449.978	6.108	50	1	IKGF	
O=C1C[C@@](C2CC2)([C@H](Br)c2ccccc2F)Oc2c1ccc1c2CCCC1	587507330	WFYVNKCCFGLBBK-DHIUTWEWSA-N	429.329	5.955	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(F)(F)(F)(F)F)cc2)N1	587739091	TXCTVUWCJDQTCX-XXFAHNHDSA-N	446.254	6.869	50	1	IKGF	
Cc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(OCCC(C)C)cc3)(C(F)(F)F)C2)cc1	1772624334	ASJTTWQXRPDGGS-DEOSSOPVSA-N	442.481	5.675	50	1	IKGF	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=NNC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356780582	ZREFGLLKWFJLDH-QGKQCTAISA-N	445.648	5.259	50	1	IKGF	
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4)C(C)C	44221364	JCLCRSATHUBFEO-LAWYILJMSA-N	442.684	6.864	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CSC#N)(c2cccc(Cl)c2)N1	587845896	OSSRURIXTGNORM-ZMZPIMSZSA-N	425.754	5.234	50	1	IKGF	
Cc1ccc(-c2csc(/C(C#N)=C\c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)cc1C	587921091	RUJFBLZJTCMDSB-MTJSOVHGSA-N	444.644	7.792	50	1	IKGF	
Cc1cccc([C@]2(CCCCCCCl)NC3(CC3)Cc3ccc(Br)cc32)c1	961613963	JKYXBAPICLMNNU-DEOSSOPVSA-N	446.860	6.869	50	1	IKGF	
C[C@@](O)(CSc1ccc(F)cc1)C(=O)Nc1cccc(S(F)(F)(F)(F)F)c1	1857619200	PEIMBKUOCXSMAK-MRXNPFEDSA-N	431.423	5.965	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C(C)C)cc1C(C)C)([C@@H](C)Cl)CC2=O	587461033	VXBLSUAITPCFLD-QUGAMOGWSA-N	429.000	7.080	50	1	IKGF	
FS(F)(F)(F)(F)c1cc(Br)c2[nH]c(CC3CCCCCC3)nc2c1	587960511	JTKQBEPSQCTUFK-UHFFFAOYSA-N	433.284	7.496	50	1	IKGF	
CC1=C(C#N)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)C[C@@]23NCCc2ccc(F)c(C)c23)N1	962141971	CLMRKTHHNNBDOO-YWEHKCAJSA-N	445.557	5.873	50	1	IKGF	
C[C@]1(c2cc(F)cc(S(F)(F)(F)(F)F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21	962911244	ZEPCNDKIVAZCGR-WMLDXEAASA-N	429.357	5.485	50	1	IKGF	
CC(C)[C@@H](C)[C@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356512822	FYNMKNFAKCHMLL-NDLPPUCWSA-N	442.684	6.554	50	1	IKGF	
O=C(O)CCC/C=C1/C[C@@H]2[C@@H](/C=N/NC(=O)Nc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1	26173256	QXNRYEBZYAXVKN-CCJUOMDYSA-N	438.355	5.718	50	1	IKGF	
C=CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)[C@H]1c1ccco1	103875645	HXKXXFKIBJKYTE-OMSIWZRRSA-N	449.532	5.225	50	1	IKGF	
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CC[C@]3(CO[Si](C)(C)C(C)(C)C)CC[C@@H]12	195407493	GLCTUCCLYBNPJH-PNTFMKQHSA-N	427.661	5.759	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586985042	FHXDAEPRVKYOIX-LBPRGKRZSA-N	430.891	5.574	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(c2ccccc2)[C@@H]1c1ccc(F)cc1	587320564	FUAWAISLAJUOHC-IFMALSPDSA-N	427.269	5.181	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCCl)(c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	587326019	JGOHUEOFKGVFCZ-FYYLOGMGSA-N	431.290	6.068	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2c(F)cccc2F)N1	587723310	WTJHDSUPZCZPFO-XLFHBGCDSA-N	449.108	5.039	50	1	IKGF	
BrC[C@@]1(CC2CC2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963819978	ZWGULQKJTWXSGR-HSZRJFAPSA-N	425.370	5.283	50	1	IKGF	
CCc1ccc([C@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587673229	LPELVTTUHQFQFG-BLVKFPJESA-N	441.182	5.323	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccccc2Cl)N1	587673765	PTOSLJOIIXKVBN-DYZYQPBXSA-N	447.573	5.414	50	1	IKGF	
COc1ccc2nc3ccccc3c(NCCCCCN(CCCl)CCCl)c2c1	5722997	JXENVDICRCOCRF-UHFFFAOYSA-N	434.411	5.758	50	1	IKGF	
COc1c(Cl)cc(Cl)cc1[C@@]1(CBr)CC(=O)c2cc(C)cc(N)c2O1	587372988	KCGFAHXFJLUWKI-SFHVURJKSA-N	445.140	5.148	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSC#N)(c2cccc3ccccc23)N1	587846245	PQKCBLQOJVFJIJ-JLCFBVMHSA-N	441.369	5.733	50	1	IKGF	
C[C@H](CCl)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356760068	BVOGBHPKEJQUOQ-JTSLSYJUSA-N	449.075	5.966	50	1	IKGF	
O=N[C@H](Cl)[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542142	FWBCQGXAIGDLFG-JRGCBEDISA-N	430.243	5.234	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(C(C)(C)C)cc2)([C@@H](C)Cl)N1	587685669	APCDOXFXBCLNCK-XDEPDNQISA-N	438.812	6.291	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c(CBr)c2)N1	587713738	CXPILKALXKDITF-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
Cn1cccc1CN1CCc2sccc2[C@]1(C)c1ccccc1NC(=O)CCCCl	962369329	CUZMYNCLGKAEAP-DEOSSOPVSA-N	442.028	5.366	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C=O	2356743935	OBHXTIIHLYSQRY-UHFFFAOYSA-N	428.616	7.843	50	1	IKGF	
CC(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)CCC[C@@]21C	2356847354	TWXPOARCCJUPIC-RNXOBYDBSA-N	435.520	5.974	50	1	IKGF	
C[C@H](Br)Cc1cc(-c2cc(C[C@@H](C)Br)ccc2O)ccc1O	70463308	KLQUPRQOUGLXHB-NEPJUHHUSA-N	428.164	5.417	50	1	IKGF	
C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@H]1CC[C@@H]2O	299872502	FRPJXPJMRWBBIH-YFZQLAKJSA-N	440.411	5.182	50	1	IKGF	
Cc1ccc([C@H](Cl)[C@]2(c3ccc(C)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499959	WXYFUZVKZWVBPV-WUFINQPMSA-N	430.975	7.023	50	1	IKGF	
Cc1cc([C@]2(CCl)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c(C)s1	963832159	MAHAMPLPPLOMKS-VWLOTQADSA-N	437.008	6.053	50	1	IKGF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(C#N)O[Si](C)(C)C)C1	2356729434	HFIRUZWOLLSWDK-NEIRPFHNSA-N	431.693	6.075	50	1	IKGF	
COC(=O)c1sc(-c2ccc3ccccc3c2)nc1C(Br)Br	72170860	FIAYSDBBLWTRMG-UHFFFAOYSA-N	441.144	5.538	50	1	IKGF	
CC(C)[Si](OC1=C(C(=O)N(C)c2ccccc2Cl)CCCCC1)(C(C)C)C(C)C	195410265	NOKDXBFAONJVTF-UHFFFAOYSA-N	436.112	7.713	50	1	IKGF	
CCCCCCCCCCC/C=C(/C(=O)CCCO[Si](C)(C)C(C)(C)C)C(=O)OC	195461979	WEMWJUBBKZCHBE-QOCHGBHMSA-N	440.741	7.378	50	1	IKGF	
O=C1c2ccccc2-c2c(CCBr)c(-c3ccc(F)cc3)nc3ccc(O)c1c23	586989163	ZWYYNCQWEVSQEA-UHFFFAOYSA-N	448.291	5.895	50	1	IKGF	
O=C1C[C@@H](c2coc3c(CCl)cc(Cl)cc3c2=O)Oc2c1ccc1c2CCCC1	587499504	UCJWWNMFFPPOAY-FQEVSTJZSA-N	429.299	5.771	50	1	IKGF	
O=C(Oc1ccc2c(c1)CCC2)N(Nc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1	1772649235	DEFZOWRYMRTWHT-UHFFFAOYSA-N	442.924	5.046	50	1	IKGF	
O=C1C[C@@](c2ccc(Cl)cc2Cl)(C(Cl)Cl)Oc2c1ccc1c2CCCC1	587498360	NGYHIAFILUKLNN-HXUWFJFHSA-N	430.158	6.537	50	1	IKGF	
O=C1C[C@](CCl)(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)Oc2c1ccc1c2CCCC1	587499941	WPJFDCFJJLFCIO-SANMLTNESA-N	447.918	6.240	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1nccs1	587534206	BRNSOQIDJNWOLE-HSZRJFAPSA-N	426.969	5.529	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(CBr)c2F)N1	587725602	FFAAVHZEACYXQJ-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
CC(=O)N(/N=N/c1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N	101343287	AKKJWTHXNQPBED-BYYHNAKLSA-N	425.292	5.519	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1ccc(CC(C)C)cc1)([C@H](C)Br)[C@@H](C2)C3=O	587413257	GGHYESLRJMSERY-FKHUDQKESA-N	429.354	5.320	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(F)c(CBr)c1	587555294	GGAZWIHYWOARAE-NQIIRXRSSA-N	429.241	5.129	50	1	IKGF	
CCCc1ccc([C@@]2(CCl)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1	962950615	HJTUYIADSQCBAQ-HSZRJFAPSA-N	437.933	5.792	50	1	IKGF	
Cc1[nH]nc2c1[C@](c1cc(Cl)cc(-c3ccc(Cl)s3)c1)(C(C)C)C(C#N)=C(N)O2	1772637381	QXHNAADLGZMSBV-NRFANRHFSA-N	445.375	5.782	50	1	IKGF	
Cc1ccc2c3c(cc(-c4ccccc4NC(=O)CCCCl)nc13)-c1ccccc1C2=O	586994314	YCWJSSUTQDBQJH-UHFFFAOYSA-N	440.930	6.379	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1	587338126	SYPWHMMWMYKGLS-UNMCSNQZSA-N	445.259	5.320	50	1	IKGF	
Cc1ccc([S@](=O)C2=C(c3ccco3)OC(N)=C(C#N)[C@H]2c2ccc(Cl)cc2)cc1	1857645048	AWAGNTISKRWOIG-KEEVHDRGSA-N	436.920	5.226	50	1	IKGF	
O=[N+]([O-])c1ccc2c(c1)c(OCc1ccccc1)nn2CCCCCCBr	45354576	POPSWMXGUHNJDG-UHFFFAOYSA-N	432.318	5.479	50	1	IKGF	
CC(C)[C@@H]1CC=C[C@H]2[C@H]3[C@](C)(CC[C@]12CBr)[C@@H](Br)CC[C@@]3(C)O	49762501	ZMLPTEUWDOZWSU-INCXTXFYSA-N	448.283	5.941	50	1	IKGF	
CCOC(=O)/C=C(/N=P(c1ccccc1)(c1ccccc1)c1ccccc1)C(F)(F)F	73274585	MJJHLXYIDMFAIB-RELWKKBWSA-N	443.405	5.173	50	1	IKGF	
CC(C)c1ccc([C@@]2([C@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587498460	HMSCEGRFWMCYBA-FYSMJZIKSA-N	427.382	6.333	50	1	IKGF	
Cc1cc(C)c([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1C(=O)CCl	587498952	RFYVSYIHNYPLRF-RUZDIDTESA-N	445.386	6.012	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc(Br)cc2)N1	587684448	WSGXGIFEDAHXTQ-DYZYQPBXSA-N	447.573	5.367	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSC#N)(c2ccccc2Cl)N1	587842837	GQNVLHYCFPPVQR-VOJFVSQTSA-N	425.754	5.234	50	1	IKGF	
CC(=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)[C@H](C)C(C)C	2356575789	BEFYGZGLHDYVIF-YRSZLYCRSA-N	442.684	6.864	50	1	IKGF	
Cc1cc(NC=C(C#N)c2ccc(C(C#N)=Nc3ccc(N(C)C)cc3)cc2)cc(C)c1N=O	2356838917	MEMIYXWAWKFHDS-UHFFFAOYSA-N	448.530	6.388	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	255274303	VXOZCESVZIRHCJ-FLKORXTLSA-N	428.657	6.474	50	1	IKGF	
Cc1c([C@@]2(CBr)c3cccc(Br)c3CCN2C)oc2ccccc12	963279892	KSCCMUYJHWMFCH-HXUWFJFHSA-N	449.186	5.630	50	1	IKGF	
CC(C=O)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3	2356722349	DXDOEZOHVKXIBO-QFPOLSRASA-N	436.680	7.642	50	1	IKGF	
Cc1c(F)ccc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c12	587057068	UBJOXSNZRLFBJG-MHWRWJLKSA-N	439.321	6.789	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](C2CC2)([C@@H](Cl)c2ccccc2F)[C@@H]1c1ccc(F)cc1	587330396	HCMKJROZYUIQKM-VJTSUQJLSA-N	440.873	6.158	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1c(C)[nH]c3ccccc13)CC2=O	587457403	YMKIWCKHJNWGQB-JOCHJYFZSA-N	428.326	5.390	50	1	IKGF	
CCc1c(C(=O)CCl)[nH]c(C)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587687012	YLLDWVCLTRCTQN-WVDJIFEKSA-N	441.772	5.006	50	1	IKGF	
Cc1cc(C)c([C@@]2(CCl)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1C	963832408	PPLVMCYNANLKQF-MUUNZHRXSA-N	445.006	6.300	50	1	IKGF	
COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(OCCBr)cc1	1857647775	FFZKXQPESPEFMM-UHFFFAOYSA-N	445.309	5.223	50	1	IKGF	
Cc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(Oc4ccccc4)cc3)(C(F)(F)F)C2)cc1	1772639799	DBURRHDDIZWLSV-VWLOTQADSA-N	448.444	6.042	50	1	IKGF	
c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCC1	1772656251	MUMVSDFPXCYYLR-UHFFFAOYSA-N	439.596	5.256	50	1	IKGF	
C[C@@H](C[C@H](c1nccs1)[C@@H](C)C(=O)C[C@@H](C)C(Cl)Cl)C(Cl)(Cl)Cl	2356838664	MBWGOYRKXGFVAL-YTWAJWBKSA-N	439.663	6.658	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2ccccc2F)[C@H]1c1ccc(F)cc1	587328713	CAOHWOVLHYASPL-UNMCSNQZSA-N	445.259	5.320	50	1	IKGF	
C[C@]1([C@H](Br)Cc2c(F)cccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587503347	GOWGACLJVIYHDK-IFMALSPDSA-N	435.308	5.574	50	1	IKGF	
COc1cccc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c1O	587787843	ZDBFMYKMOCPEQD-UHFFFAOYSA-N	445.207	6.364	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@H]2C[C@]3(C)C2=C(C=O)C[C@H]2CC(C)(C)C[C@H]23)c(C)c1Cl	14507486	HTYGPZSURXEEQG-DQOBTCHFSA-N	432.944	5.250	50	1	IKGF	endogenous,in-man
CC(C)(C)OC(=O)Nc1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)cc1	40776105	WXWUWPCIXRMDRI-SAPNQHFASA-N	426.476	6.234	50	1	IKGF	
Cc1cc(C)cc(-n2c(C)cc([C@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)c1	587500086	YIDQRXAYLKBGNN-MUUNZHRXSA-N	448.006	6.689	50	1	IKGF	
FC(F)(F)c1cc(C(F)(F)F)c2c(CCl)c(-c3ccc(Cl)c(Cl)c3)[nH]c2c1	587626379	SIQANCPSBPLFSX-UHFFFAOYSA-N	446.605	7.918	50	1	IKGF	
COc1ccc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCCCCl	587682148	BLDUKUUXMJHEGS-FKIZINRSSA-N	442.756	5.228	50	1	IKGF	
C/C(=N/NC(=O)OC(C)(C)C)C(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12	1772613639	CISOEGONJCBOJW-PKAZHMFMSA-N	430.552	5.703	50	1	IKGF	
O=C(N/N=C/c1cccc(OCc2cccc(F)c2)c1)c1cc2c(cn1)[nH]c1ccccc12	1857749158	XNDAZGFDGKWTGN-IPPBACCNSA-N	438.462	5.198	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@]21C)OO5	2356497035	XCRHWCBOUDKLGM-KEGANXLQSA-N	444.656	5.589	50	1	IKGF	
CO[C@@H]1C=C(Br)C(C)(C)[C@]2(CC[C@](C)(Cl)[C@H](Br)C2)[C@]1(C)O	2356798904	SZJQNRCBAIBJTJ-HUHANWACSA-N	444.635	5.002	50	1	IKGF	
Fc1ccccc1CCc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587148377	CFVURFRTZMUWQO-UHFFFAOYSA-N	445.226	6.907	50	1	IKGF	
CC(=O)N[C@@H](C)CCc1ccc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497640	JNNOSVNLKOVMIC-MRDQGFSESA-N	439.983	5.122	50	1	IKGF	
CCN(c1ccc(-c2csc(/C(C#N)=C/C=C/c3ccccc3)n2)cc1)S(C)(=O)=O	587923496	TUFCNFUUCZKHAI-OZNFINNBSA-N	435.574	5.216	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1P(c1ccccc1)c1ccccc1)O2	587406386	BZTHAFFLIXFKBS-AREMUKBSSA-N	437.479	5.042	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(CCl)c(C#N)c3ccccn23)N1	587686533	VOURNUMMWAAMIA-WYRIXSBYSA-N	432.724	5.075	50	1	IKGF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCCCCl)(c2ccccc2C(F)(F)F)N1	962947651	JVXKEQKFXQYBLP-MWTRTKDXSA-N	434.933	6.764	50	1	IKGF	
C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@H]3CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C	255277740	WQGJXPXTLGQILL-OLNWTXKYSA-N	440.712	7.348	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc3c(c1)CCC3)([C@@H](C)Br)CC2=O	587455395	BKPDQCJTHCQBAI-FATZIPQQSA-N	429.354	5.478	50	1	IKGF	
N#CSC[C@]1(c2sccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609925	AWBLXFGHJBXHRR-JXFKEZNVSA-N	429.906	5.178	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@@]2(CBr)C3(C)C)N1	587673390	MNVYLPMGCUEFIU-ZPBHSWEXSA-N	445.214	5.539	50	1	IKGF	
CO[C@]1(C)C[C@@H]2C(=C(C=O)[C@H]3C[C@@](C)(CC[C@H]3C(C)C)[C@H]2C=COC(=O)C=C(C)C)O1	2356505611	JXTSCYYSAKVTKY-JWQIIFQYSA-N	430.585	5.570	50	1	IKGF	
C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356704908	MSFASZXZLNRTBR-JMDHTSMZSA-N	426.641	6.394	50	1	IKGF	
CCCC/C=C/C=C/CCCCCCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](CC(=O)O)OO2)O1	53298954	GAPWLWSFQQHPET-QMFURJOJSA-N	436.633	6.911	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCCl)(c1ccc(Br)cc1F)CC2=O	587465840	HUEVUTCAJRFLAB-HXUWFJFHSA-N	441.724	5.736	50	1	IKGF	
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)[C@@H]2c2ccco2)C1=O	1857649754	OOPACPMUASDAFF-LJQANCHMSA-N	438.524	5.226	50	1	IKGF	
CCOP(=O)(OCC)C1=C(c2ccccc2)OC(N)=C(C#N)[C@H]1c1ccc(Cl)cc1	6040510	AHXKVYQNQSJMHL-LJQANCHMSA-N	444.855	5.783	50	1	IKGF	
COc1cc(CCCI)cc2cc(-c3ccc4c(c3)OCO4)oc12	40834559	HDARNXWPZABQJY-UHFFFAOYSA-N	436.245	5.205	50	1	IKGF	
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCN(C2CCC(Cl)CC2)CC1	96907881	JXESBHBIQOEDPZ-UHFFFAOYSA-N	427.419	6.281	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cc3cc(Cl)ccc3o1)CC2=O	587456077	KEYFOFRQGDNCSP-OAQYLSRUSA-N	449.728	6.000	50	1	IKGF	
CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(SC#N)cc12	914431347	OZEQTGDZTPJNAR-UHFFFAOYSA-N	432.593	5.266	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](C)Br)N1	587670704	MUMSZHJGTNSJSP-FMTVUPSXSA-N	427.155	5.149	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@]23C[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C=C3C=O)N1	587817866	FDLBMAMQSNTVOQ-BYRMGNGMSA-N	446.404	5.751	50	1	IKGF	
C=C(C)[C@@H]1CC[C@]2(OO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	2356495803	FVDRNFUZMPYFPK-AGAMATBTSA-N	444.700	7.247	50	1	IKGF	
CSc1nc(NCCc2ccccc2)c2cnn(C[C@@H](Cl)c3ccc(F)cc3)c2n1	40402690	ZBRWUEWYCLNHKX-LJQANCHMSA-N	441.963	5.322	50	1	IKGF	
CC(C)(C)c1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587326836	NDRIRYFKLSURLT-OZXSUGGESA-N	438.926	6.322	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(CCC2CCCC2)N1	587673239	LROCBRUZLQWOKS-KPZWWZAWSA-N	433.203	5.683	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2c[nH]c3nccc(Cl)c23)N1	587684468	KOLHEXZTQHELHI-YYSFKGJASA-N	443.147	5.135	50	1	IKGF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=C[C@@]4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356589655	MUKFLVKMTBSLHF-YLMXZRCLSA-N	444.700	7.413	50	1	IKGF	
N#CC1=C(N2C(=O)CCC2=O)Oc2c(ccc3ccccc23)[C@H]1c1ccc(F)c(Cl)c1	40461346	MIQHGVUSMOFJAI-JOCHJYFZSA-N	432.838	5.041	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(\C)CCC=C(C)C)O3)O[C@@H]2C=C1C	95588432	JSCKLKJMTSHYBU-DAPVGVIPSA-N	440.580	5.533	50	1	IKGF	
CC(C)[C@@H]1/C(=N/OC(=O)O[C@H](C)Cl)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	299849116	XRIXYPOCQSPUFS-SQYXMYKUSA-N	428.960	6.171	50	1	IKGF	
CC1CCN(Cc2ccc3nc(NC(=O)N/N=C/c4c[nH]c5ccccc45)sc3c2)CC1	299858715	GRVGJTBOZFTDDL-VULFUBBASA-N	446.580	5.165	50	1	IKGF	
O=C1C[C@@](c2ccccc2)([C@H](Br)c2ccccc2)Oc2c1ccc1c2CCCC1	587501265	WUISMRWDPVVKED-CLJLJLNGSA-N	447.372	6.562	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(F)cc1CBr	587570304	VEGWZYCNIGYMNB-RXVVDRJESA-N	429.241	5.129	50	1	IKGF	
O=C(N/N=C/c1cccc(Oc2ccccc2)c1)c1cc(-c2ccc(F)cc2F)ccc1O	221353416	AHORDBUMVGEWBV-MUFRIFMGSA-N	444.437	5.894	50	1	IKGF	
CC(C)[C@@H]1/C(=N/OC(=O)O[C@H](C)Cl)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1	299849114	XRIXYPOCQSPUFS-JGMZSTONSA-N	428.960	6.171	50	1	IKGF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586918328	WQEIPVWWYJFUHV-AUUYWEPGSA-N	432.414	6.437	50	1	IKGF	
CCCCCCCCOc1cc2nc(/C=C/CBr)[nH]c2cc1Br	586972494	URBYXSRLVOYHDN-CMDGGOBGSA-N	444.211	6.473	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1C(F)(F)F)([C@H](C)Br)O2	587380132	BBFWXDSSJSLFKC-VOJFVSQTSA-N	428.248	5.240	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)cc1Br	587501838	ZCQQZENSMKSIPW-JOCHJYFZSA-N	433.773	6.044	50	1	IKGF	
COC(=CC(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1)C[C@@H](C)C(Cl)Cl	2356668764	AOEGCPSVMLZAOC-PBHICJAKSA-N	427.397	5.246	50	1	IKGF	
CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccccc1)C(=O)[C@H](C)Cl	35246517	SBNNKYIDZPBLAY-UQBPGWFLSA-N	449.982	5.169	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCCCl)(c2cc(F)ccc2O)N1	587732037	MSKHPLZFZHMESL-NSPYISDASA-N	430.720	5.230	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CSC#N)(c2ccc(Cl)cc2)N1	587842307	DPAOGBRGWXBMGL-BBATYDOGSA-N	425.754	5.234	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1CC(F)(F)F	587499221	LREDTDGIABQHEJ-OAQYLSRUSA-N	425.878	5.646	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(C)C1(C)C	587674483	XBYHUOKKJXHBKR-CJNYJJCQSA-N	445.214	5.537	50	1	IKGF	
C=C[C@](CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	2356506694	OGDRGCKZHFIIHA-GAJGNWFJSA-N	444.700	7.413	50	1	IKGF	
CC(/C=C/[C@H](Cl)[C@](C)(Cl)/C=C/Br)=C(Br)Br	86000656	KFRMUOXPJSGGJS-OMEDMDHVSA-N	441.816	6.077	50	1	IKGF	
C=C(C)[C@@H](CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OO	169636585	XMLAZCBUWYLLMV-PHKCVZPVSA-N	442.728	10.073	50	1	IKGF	
CC(C)[C@@]1(Cl)CC[C@H]2[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3C[C@@H](Cl)[C@@]2(Cl)[C@@H]1Cl	195462578	CUPOGARAUNRNNM-HZOSJMSGSA-N	444.270	6.523	50	1	IKGF	
CC1=C[C@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C\C=C(\C)C=O	13397690	SPBPMWXNKPPVSX-PLVHFISNSA-N	432.648	7.549	50	1	IKGF	endogenous,in-man
COc1cc2c3c(c1)O[C@@](CCl)(c1c(-c4ccccc4)[nH]c4ccccc14)[C@@H](C2)C3=O	587419458	DJGJWGWABHPSET-AFMDSPMNSA-N	429.903	5.725	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCCCCCCCC[C@@H]2Cl	587547540	LVAPNEKCAGXGJG-WRALFONMSA-N	428.956	6.615	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSC#N)(c2ccccc2Cl)N1	587842838	GQNVLHYCFPPVQR-ZMZPIMSZSA-N	425.754	5.234	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N=C=S)c(Cl)c1Cl	587896971	SCPIMDZVJLYESR-UHFFFAOYSA-N	444.170	5.745	50	1	IKGF	
C[C@H](Cl)C[C@H](Cl)[C@@]1(c2ccccc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963196637	QRVSNEBDFCTMLF-ULBKPHCJSA-N	449.425	6.678	50	1	IKGF	
O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1ccc(F)cc1	299869501	UUJDPVZMABMNKI-UHFFFAOYSA-N	444.549	5.125	50	1	IKGF	
FC(F)(F)c1nn(Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c2c1CCCC2	587119355	BTHLRYGNLOHELQ-UHFFFAOYSA-N	446.367	6.363	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(Cl)cc1Cl)CC2=O	587455410	BNWQVVLWBTVIFJ-LJQANCHMSA-N	444.152	5.907	50	1	IKGF	
CCc1ccc([C@@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587673232	LPELVTTUHQFQFG-HXPMCKFVSA-N	441.182	5.323	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C2CC2)([C@H](Cl)c2ccccc2F)N1	587725364	CUZXBCSHECZALX-HDZZMESHSA-N	426.732	5.847	50	1	IKGF	
COc1ccc2c(c1)[C@](CCCCCCCl)(c1ccc(F)c(C)c1)N(C(C)C)CC2	962095711	ZNLMVPAOPONKHG-SANMLTNESA-N	432.023	6.842	50	1	IKGF	
C=CCC/C=C\C=C/CCCCCCCC[C@H]1CC[C@H]([C@@H]2CC[C@@H](CC(=O)OC)OO2)O1	42875741	XVXOSBAUCJDCHC-GNEBFOCKSA-N	448.644	6.776	50	1	IKGF	
Cn1nc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c(F)c1O	587156575	WQKFBHVIOSBDGM-UHFFFAOYSA-N	437.163	5.228	50	1	IKGF	
CN[C@H](c1cccnc1)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587222331	KBOVCDZZVLYONL-GFCCVEGCSA-N	443.239	5.687	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc([C@H](O)CBr)cc2)cc1	587900927	XFOITWYDSXKMDU-JOCHJYFZSA-N	441.752	5.844	50	1	IKGF	
C[C@@H](CCCCCCC/C=C/C=C/c1ccccc1)C[C@]1(C)C[C@](C)(CC(=O)O)OO1	49878170	QEZFUJABTFESFF-DDQOSALRSA-N	428.613	7.357	50	1	IKGF	
Cc1ccc(-c2cc(C(=O)NNc3ccc4ccccc4n3)n(Cc3ccccc3)n2)cc1	103184663	HYAYUBPEHJLQGK-UHFFFAOYSA-N	433.515	5.212	50	1	IKGF	
CCCCOc1ccc([C@@]2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1	223908647	WZFMNKQUHNEMQA-HSZRJFAPSA-N	428.454	5.429	50	1	IKGF	
Cc1ccc([C@@H](Cl)[C@]2(c3ccc(C)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499958	WXYFUZVKZWVBPV-VSGBNLITSA-N	430.975	7.023	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CSC#N)(c2sccc2Cl)N1	587846978	VPWPZMGYRQHZKB-JDNHERCYSA-N	431.783	5.295	50	1	IKGF	
Cc1ccc(/C=N/NC(=O)c2oc3nc(-c4cccs4)cc(C(F)(F)F)c3c2N)cc1	1857753089	DWZIUGUHODTUID-NSKAYECMSA-N	444.438	5.230	50	1	IKGF	
CC(C)(C)[Si](C)(C)O[C@@]12CC[C@@]3(C)[C@@H](CC[C@]45C(=O)[C@H]6[C@@H](C[C@H]34)[C@@]6(C)C5=O)[C@]1(C)C2	195229504	ZIVSKWSIKUIDAM-WRSPGIPVSA-N	428.689	5.778	50	1	IKGF	
N#CSC[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587369625	MKFVMOCRRZCCLT-GMAHTHKFSA-N	439.895	5.653	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](C)(c1oc3ccccc3c1NC(=O)[C@@H](C)Cl)CC2=O	587457957	FAFISOCZCRHWET-OZAJXLCCSA-N	441.911	5.537	50	1	IKGF	
CC(C)c1ccc(OC[C@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587543066	IPINLWMXRNTXQL-DHLKQENFSA-N	438.907	5.534	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2cccc(Cl)c2)N1	587673121	KLSPORNBPGHIMX-DYZYQPBXSA-N	447.573	5.414	50	1	IKGF	
COc1ccc2c(c1OC)[C@](c1ccccc1)([C@@H](Br)C(C)C)N(C)[C@@H](C)C2	962625069	LNNTUCBQZMDXEH-IRBZQWRBSA-N	432.402	5.243	50	1	IKGF	
Clc1ccsc1[C@]1(CBr)c2ccsc2CCN1Cc1ccco1	962705164	KKAJLVLDZGDKTC-KRWDZBQOSA-N	428.804	5.753	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CBr)c1ccc(C(F)(F)F)cc1	963229229	NLJKVGZKYATBDP-MGPUTAFESA-N	426.320	6.001	50	1	IKGF	
CSc1nc(NCc2ccc(F)cc2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	28862091	ZDVMCRNBPCIWEL-GOSISDBHSA-N	427.936	5.280	50	1	IKGF	
COc1ccc([C@@H](Cl)[C@]2(c3ccc(OC)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587373480	QYWCNBXVNXODMZ-JWQCQUIFSA-N	437.923	5.435	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCC3C4CC5CC(C4)CC3C5)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	100863076	VRRNVNONUMWOLO-DIOOYJNASA-N	432.601	5.283	50	1	IKGF	
COc1cc([C@H]2C(C#N)=C(C)N=C3C[C@@H](c4ccccc4)CC(O)=C32)cc(OC)c1OC	103544508	WZWQCZLJESKANZ-OSPHWJPCSA-N	430.504	5.438	50	1	IKGF	
CCc1ccc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2c1	587057026	SXNYPJROAYYWBA-PDGQHHTCSA-N	435.358	6.904	50	1	IKGF	
COc1ccc2cc([C@@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)ccc2c1Cl	587499539	VCNKNYHNPCPPKJ-VWLOTQADSA-N	441.354	6.480	50	1	IKGF	
COc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCCBr	587501397	XIEHWAGCSIHYJJ-HXUWFJFHSA-N	431.326	5.054	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1c[nH]c2nccc(Cl)c12	587544587	OMYJPNGSAVLWFL-GCJKJVERSA-N	441.270	5.018	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCCl)c1ccc(Cl)c(Cl)c1	587546646	XBFIUOAFJABDGT-SIKLNZKXSA-N	449.717	6.185	50	1	IKGF	
C[C@](O)(CSc1ccc(F)cc1)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1	1857563716	DEAAPLWBDAOIPZ-INIZCTEOSA-N	431.423	5.965	50	1	IKGF	
CC(C)[C@@H]1[C@H](Br)[C@H]2C[C@@H]3[C@@H]4[C@](C)(O)CC[C@H](Br)[C@]4(C)CC[C@@]13C2	2356531533	CEVNGDRWSBSPJM-QIWSTVMISA-N	448.283	5.773	50	1	IKGF	
C=C1[C@H]2CC=C3[C@H](CC[C@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@@]34OO)[C@]2(C)CC[C@H]1O	2356803536	XFGFTHAGNDOXJI-IUSXCDIESA-N	444.700	7.413	50	1	IKGF	
N#C[C@@](CCCCl)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	13802197	MKWYUUGTDWIPNH-XMMPIXPASA-N	445.434	5.884	50	1	IKGF	
CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)CCCCCCBr)cc1OC2(C)C	66098549	SZDVFUZKFPGYEK-WOJBJXKFSA-N	449.473	7.626	50	1	IKGF	in-vitro
CC(C)(CCl)C(=O)Nc1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1	587104686	WFHVKTPLRGBLJY-UHFFFAOYSA-N	440.930	6.317	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1ccc3c(c1)Cc1ccccc1-3)O2	587373214	LUNQDPWOXFRBTA-XMMPIXPASA-N	434.333	5.404	50	1	IKGF	
CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587499407	SQASEWKLZHWKTB-GBXCKJPGSA-N	435.992	5.448	50	1	IKGF	
COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CCC=C(C)CCC(=O)C(C)(C)CCCC(C)=O)OO1	2356333485	RLNZNXBQJCWOKE-DNRQZRRGSA-N	438.605	5.526	50	1	IKGF	
O=C(N/N=C/C1CCCC1)c1cc2c([nH]c3ccccc32)c(-c2cccc([N+](=O)[O-])c2)n1	73157579	JTZPGHOFBYDNLT-AFUMVMLFSA-N	427.464	5.197	50	1	IKGF	
C=C[C@@](CC[C@@H](C)[C@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	255248244	NQZFCGVSKVDIOM-DBMZJTKCSA-N	438.652	7.461	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(-c3cccc(Cl)c3)c1C)O2	587372373	KULDZTQVXRPGSU-HSZRJFAPSA-N	429.347	5.738	50	1	IKGF	
FC1(F)CCC([C@]2(CCl)NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)CC1	962961128	SPLFYFJZNVSOCI-FQEVSTJZSA-N	437.880	5.616	50	1	IKGF	
CC(C)CCC[C@H](C)[C@@H]1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@]3(C)CC[C@@H](O)C[C@@]34C=C[C@]12OO4	2356518580	VJYHZFNCMYTSNE-LCAGDLCNSA-N	430.673	6.842	50	1	IKGF	
COc1ccc(/C(CCl)=C(\Nc2ccccc2)c2ccc(OC)c(OC)c2)cc1OC	102969257	DGHWCOOZJCJNSR-QQTULTPQSA-N	439.939	5.940	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(\C)C/C=C/C(C)C)O3)O[C@@H]2C=C1C	238788691	FCLKORKHENJDLC-NVLYDXSBSA-N	440.580	5.389	50	1	IKGF	
COc1ccc([C@]2(CCCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587327045	OENWPPORNNVJKI-UPVQGACJSA-N	426.871	5.423	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1c(-c4ccc(F)cc4)[nH]c4ccccc14)[C@@H](C2)C3=O	587429708	WRVVKAHODYFFON-AFMDSPMNSA-N	447.893	5.864	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1c(Cl)cccc1Cl)CC2=O	587457064	VIQJNIARVMKGPC-LJQANCHMSA-N	444.152	5.907	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(CBr)ccc2F)N1	587721486	WCPGLHQQWNCSIY-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
ClCCC[C@]1(c2ccc(Cl)c(Cl)c2)NCCc2cccc(-c3ccccc3)c21	962674485	XTIMBTQPSYQWCH-XMMPIXPASA-N	430.806	7.069	50	1	IKGF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CCCCCl)(c2ccc(OC)c(OC)c2)N1	962963773	ZWBSCVRHJGPXJR-AVRWGWEMSA-N	426.988	5.762	50	1	IKGF	
CC(C)C[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@@]5(C)C3=CC[C@@]12C)OO4	2356800223	PVMGMXXMQFKWFG-XSXQQDDMSA-N	440.668	6.784	50	1	IKGF	
C/C(=N\NC(=O)/C(C#N)=C/c1ccc(Cl)cc1)c1cc2c(ccc3ccccc32)oc1=O	103291512	AQFMUBQDULADFI-UDEVTBGLSA-N	441.874	5.047	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@]23O[C@@]24C=C[C@@]25C[C@@H](O)CC[C@]2(C)[C@]4(CC[C@]13C)OO5	255266247	SPQDOUZJNYLTPG-JZCQWWPHSA-N	442.640	5.749	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3cncc(Cl)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587055592	LRYRHKLEFKALFS-AUWJEWJLSA-N	442.737	6.390	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1ccccc1)([C@@H](Br)c1ccccc1)[C@@H](C2)C3=O	587412367	ATGNESZWWSUEAV-IGKWTDBASA-N	435.317	5.474	50	1	IKGF	
O=C1C[C@](CBr)(c2ccc(Cl)cc2Cl)Oc2c1ccc1c2CCCC1	587500189	RVFGEPKMUFSRGI-FQEVSTJZSA-N	440.164	6.128	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(C2CCCCCC2)N1	587674732	ZUNVRBOZGVMJFH-XIKOKIGWSA-N	433.203	5.683	50	1	IKGF	
COc1ccccc1-c1ccc(-c2nc3cc(S(F)(F)(F)(F)F)ccc3[nH]2)cc1	587933189	VMAYECZECLPITP-UHFFFAOYSA-N	426.410	7.563	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	42852456	VXOZCESVZIRHCJ-OJBFEYNGSA-N	428.657	6.474	50	1	IKGF	
C=C[C@@](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)(OO)C(C)C	2356524238	WLNWTSOEOWZEGI-XNZSJCRQSA-N	444.700	7.413	50	1	IKGF	
COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1CCl	587325462	FUPSSXFIXODXAS-UPVQGACJSA-N	426.871	5.553	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(c2cccc(F)c2)[C@@H]1c1ccc(F)cc1	587334136	LNGBFYRSMHQQKD-IFMALSPDSA-N	445.259	5.320	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(-c3cccc(F)c3)c1C)CC2=O	587465905	IJYKJTVYEIPNFY-VWLOTQADSA-N	441.930	5.991	50	1	IKGF	
COc1ccc(-n2c(C)cc([C@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1	587498792	ONOIULNNLBJYPB-HHHXNRCGSA-N	449.978	6.081	50	1	IKGF	
CC(C)(C)c1ccc([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499342	MEMCSNISLVZVBF-DEOSSOPVSA-N	427.382	6.119	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)C2=C(C=O)C[C@H]2CC(C)(C)C[C@H]23)c(C)c1Cl	14507483	HTYGPZSURXEEQG-BHKSBJMXSA-N	432.944	5.250	50	1	IKGF	endogenous,in-man
CC1=C(/C=C/C(C)=C/C=C/C2=CC=C(C=O)[C@@H](c3ccc([N+](=O)[O-])cc3)C2)C(C)(C)CCC1	40973584	HMTNBNWFZPAROO-NZEWGXQASA-N	443.587	7.719	50	1	IKGF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(c1nc(CCCCC[C@@H]3CCSS3)no1)O2	45354079	WBUOQQPYXLUZDR-UZUQRXQVSA-N	448.654	6.197	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccccc2Cl)N1	587673766	PTOSLJOIIXKVBN-QGHHPUGFSA-N	447.573	5.414	50	1	IKGF	
CN(C)c1ccc(-c2nc(C(=O)N/N=C/C3CCCCC3)cc3c2[nH]c2ccccc23)cc1	73157568	VCBHVOIBXSZBFV-OGLMXYFKSA-N	439.563	5.745	50	1	IKGF	
Nc1ncc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c(-c2ccccc2Cl)n1	587061242	SLPNPYVPRPXCJE-UHFFFAOYSA-N	447.820	6.580	50	1	IKGF	
CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CCl	587682172	BQYDTPSHFLSYMC-FKIZINRSSA-N	426.757	5.523	50	1	IKGF	
COc1ccc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCCCCl	587687278	ZMWSWMPHWRNEAV-ODXCJYRJSA-N	442.756	5.228	50	1	IKGF	
N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(Cl)cc2)O1	49784235	XTFRSVRWDKFVGA-QORCZRPOSA-N	435.976	6.056	50	1	IKGF	
C=CCOc1ccc2c(=O)c(-c3ccc(OC)c(N(CCCl)CCCl)c3)coc2c1	84668595	OJAMJSCGLKUUJL-UHFFFAOYSA-N	448.346	5.317	50	1	IKGF	
Cc1ccc(/C=C(/C#N)c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1	587188922	YJYYAOQDJAUWAB-LGMDPLHJSA-N	446.432	6.207	50	1	IKGF	
COc1cc([C@]2([C@@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O	587322201	GOZCPBAWPZLNHV-PZSUSGJMSA-N	442.870	5.127	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1c(Cl)cccc1Cl)[C@@H](C2)C3=O	587415826	YNYVVOZBDGSATJ-VOJFVSQTSA-N	428.109	5.040	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1cc(F)ccc1F)([C@H](C)Br)CC2=O	587465431	DQLKNNJNHOXMID-YBTHPKLGSA-N	425.269	5.267	50	1	IKGF	
O=C1C[C@](CCl)(c2ncc(Cl)cc2Br)Oc2c1ccc1c2CCCC1	587505707	VIECPLQCQBIIBX-IBGZPJMESA-N	441.152	5.476	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@H](Cl)c2ccccc2)N1	587687806	IDOATHAXTDCGES-IEKZBVHVSA-N	444.775	6.346	50	1	IKGF	
Fc1cccc2c1[C@@H](c1cc(S(F)(F)(F)(F)F)ccc1Cl)N1CCC[C@H]1C2	963111492	OKARVFSIUGFIAP-KPZWWZAWSA-N	427.841	7.246	50	1	IKGF	
O=C(CCl)Nc1c(-c2cccc(Oc3ccccc3)c2)c(=O)[nH]c2cc(Cl)ccc12	13801581	YOMLXZMAZYEMDP-UHFFFAOYSA-N	439.298	5.818	50	1	IKGF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	44350896	IVFIIMONFJXEHP-MBUAVKJGSA-N	444.700	7.413	50	1	IKGF	
CSc1ccccc1-c1cc(NC(=O)C(Cl)Cl)cc(-c2ccccc2SC)c1	95560204	VXVMELPSCUPCJI-UHFFFAOYSA-N	448.440	7.207	50	1	IKGF	
C[C@@H](c1ccc(CBr)cc1)c1nc2cc(Br)c(F)c(F)c2[nH]1	586973384	JITRRRDLFVLQEI-QMMMGPOBSA-N	430.090	5.650	50	1	IKGF	
CC(C)(C)OC(=O)N[C@@H](Cc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)C(C)(C)C	587204094	HYDPHIFNWBFDQO-AWEZNQCLSA-N	443.482	6.702	50	1	IKGF	
O=C1C[C@](CCCCl)(c2ccc(Br)s2)Oc2c1ccc1c2CCCC1	587531159	JYBDNXNUSLUFAM-HXUWFJFHSA-N	439.802	6.269	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(Cl)cc2)N1	587671740	ALTNMNORMRYMFE-BMLIUANNSA-N	447.573	5.414	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(S(F)(F)(F)(F)F)c2)N1	587738246	LWQWRJNRHWMREJ-JDNHERCYSA-N	446.254	6.869	50	1	IKGF	
Cc1cc(/C=C/C#N)cc(C)c1Oc1[nH]c(=Nc2ccc(C#N)cc2F)nc2sccc12	1857580847	NHAFARYNFDYJOK-ONEGZZNKSA-N	441.491	5.814	50	1	IKGF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356578543	VXOZCESVZIRHCJ-UZDXPJFNSA-N	428.657	6.474	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@H](c3ccccc3)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	169372039	SPGVMOVJOUDMNM-YWKDBYALSA-N	442.474	5.515	50	1	IKGF	
CC(C)[C@@H](C)/C=C\[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	255274309	VXOZCESVZIRHCJ-VVBAYNKBSA-N	428.657	6.474	50	1	IKGF	
Nc1ccc(/C=C\c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)cc1	587251238	DCZQDSJBINEABI-UTCJRWHESA-N	440.235	6.735	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1sc3ccccc3c1C)CC2=O	587495622	PMABLILOCSJWIH-JOCHJYFZSA-N	445.378	6.123	50	1	IKGF	
CCN(CC)CCOc1ccc(C(C#N)=C(c2ccc(O)cc2)c2ccc(O)cc2)cc1	13650252	MXQOGXRSTWQMEO-UHFFFAOYSA-N	428.532	5.301	50	1	IKGF	
CSc1nc(NCc2ccccc2)c2cnn(C[C@@H](Cl)c3ccc(Cl)cc3)c2n1	28862097	JUBQMCOOSJGKFM-GOSISDBHSA-N	444.391	5.794	50	1	IKGF	
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cc2c3c(cccc3c1)C(=O)OC2=O	95583393	UGLCLKDDHCJLKY-UHFFFAOYSA-N	432.819	5.020	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccccc1C(F)(F)F)CC2=O	587460791	JRPCQOBTRLLHNN-IBGZPJMESA-N	443.259	5.619	50	1	IKGF	
Br[C@@H]1CCCc2ccccc2[C@]12c1ccsc1CCN2Cc1cccnc1	962995059	DYPCKQAZZIYRNX-PKTZIBPZSA-N	439.422	5.545	50	1	IKGF	
C[C@H](CC=CC(C)(C)OO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@H](C)[C@H]1CC3	2356630048	ZZPZKMYPOIZSRW-UCWPUDNLSA-N	444.700	7.557	50	1	IKGF	
CCC[C@H](Cc1ccccc1)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3	53230523	JYLRYHCRMICLFX-RMGURRACSA-N	430.585	5.622	50	1	IKGF	
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255194960	AMMKCVYTIVZBCS-SSMQBEIBSA-N	430.673	6.698	50	1	IKGF	
C[C@@H](c1ccc(CBr)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	586974215	SSURQQATZZIJLZ-ZDUSSCGKSA-N	445.316	5.385	50	1	IKGF	
Cc1ccc2c3c(c4c(nc13)[C@@]1(CBr)CC[C@H]4C1(C)C)-c1ccccc1C2=O	586993024	HIOMBTUIEASZCC-NSYGIPOTSA-N	432.361	6.305	50	1	IKGF	
N#Cc1ccc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)cc1F	587143008	JTIXWSJOVGQYHG-UHFFFAOYSA-N	442.182	6.661	50	1	IKGF	
CC(C)c1ccc([C@]2([C@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587498466	HMSCEGRFWMCYBA-UPCLLVRISA-N	427.382	6.333	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc(-c3ccccc3)cc2)N1	587682454	CKFWLAMRIUPNKS-WNSKOXEYSA-N	444.775	6.272	50	1	IKGF	
C=CCn1c(C)cc([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587688304	KYQGTYFOSRCPTG-YUNKPMOVSA-N	425.773	5.209	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(/C=C/c3ccccc3Oc3ccccc3)[nH]c2c1	587950082	PAZMJIWAJFRWOW-JLHYYAGUSA-N	438.421	8.183	50	1	IKGF	
CCCOC(=O)c1cnc2c(cnn2C[C@H](Cl)c2ccccc2)c1NCc1ccccc1	13675490	BNMWLSCYWFHYNL-QFIPXVFZSA-N	448.954	5.590	50	1	IKGF	
Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(F)(F)F	95556781	BUNCURMXIDPOAV-ONEGZZNKSA-N	448.448	6.849	50	1	IKGF	
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)C[C@H]1C[C@@](C)(O)C(=O)OO1	102193489	DBDDUVJJIVBQPI-PDGVZUSRSA-N	444.612	5.181	50	1	IKGF	
CC(C)CC(=O)[C@H]1CC[C@@H]2[C@@H]3CN=C4[C@@H](Br)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169714083	SKUMRKIUNUEXKH-ZFYKPNHXSA-N	436.434	5.248	50	1	IKGF	
O=C1C[C@@](c2c[nH]c3ccccc23)([C@@H](Cl)c2ccccc2)Oc2c1ccc1c2CCCC1	587497124	HDBMTDCZOFZTOV-WUFINQPMSA-N	441.958	6.888	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(CC23CC4CC(CC(C4)C2)C3)N1	587687125	FNQOWVLCHDIQSD-OKLCXMGGSA-N	440.828	6.163	50	1	IKGF	
O=C(N/N=C/c1c(-c2cc3ccccc3oc2=O)[nH]c2ccccc12)c1ccc(Cl)cc1	1772627268	ZZVBDHUADRNZPO-MZJWZYIUSA-N	441.874	5.359	50	1	IKGF	
CC(C)[C@H](C)[C@@H](C)C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356609050	ZCQZIDOFCDVBNA-HCDSASGNSA-N	444.700	6.944	50	1	IKGF	
CC(C)=CCC/C(C)=C\C=C\C(C)=C/C=C\C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C=O	238770891	ZXEPHOYZDSLBJV-LQXKCJHMSA-N	442.687	9.444	50	1	IKGF	
O[C@H](c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)C1CCOCC1	586913265	KPBIWHLUTQSAOT-LBPRGKRZSA-N	437.228	5.443	50	1	IKGF	
Nc1ccc(F)c(Cc2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c1	587141657	YYIWHSCFKNLRON-UHFFFAOYSA-N	446.214	6.295	50	1	IKGF	
O=[N+]([O-])c1ccccc1-c1ccc(-c2nc3cc(S(F)(F)(F)(F)F)ccc3[nH]2)o1	587264213	DHBJDGBUUNCVOT-UHFFFAOYSA-N	431.342	7.056	50	1	IKGF	
CCOC(=O)CCOCCCOCCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587568406	LMEYIQTWMDVYTI-UHFFFAOYSA-N	446.438	5.139	50	1	IKGF	
Cc1cccc([C@]2([C@H](C)Br)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587670645	MGUCLEWTHXXKOL-NQCMUKECSA-N	441.182	5.458	50	1	IKGF	
COc1ccc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OCCCCl	587687276	ZMWSWMPHWRNEAV-MPBGBICISA-N	442.756	5.228	50	1	IKGF	
COc1ccc(Cl)c2c1CCN[C@]2(CCl)c1cc(C)n([C@@H](C)c2ccccc2)c1C	963269212	GDKYUMQHXKOWKN-SSOJOUAXSA-N	443.418	6.004	50	1	IKGF	
N#C/C(=C/c1ccccc1)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1	587186939	AYRRKCFBLKEDGQ-SSZFMOIBSA-N	432.405	5.898	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(c2ncc(Cl)cc2F)[C@@H]1c1ccc(F)cc1	587340468	XYQLKSJCDOCHFY-NQIIRXRSSA-N	436.241	5.212	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587673843	QSALHYVNKICSOI-BFUOFWGJSA-N	441.182	5.378	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@@]3(C)C2=C(C=O)C[C@H]2CC(C)(C)C[C@@H]23)c(C)c1Cl	85911674	HTYGPZSURXEEQG-SMQCOPFWSA-N	432.944	5.250	50	1	IKGF	in-man
Cc1cc(/C=C(/C#N)c2nc3ccc(CO)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587054685	HRSOMJYCGIHUFK-YVLHZVERSA-N	437.330	5.834	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](Br)Cc1ccc(Cl)cc1F)O2	587385806	QMLGSHUBCQRBRS-MJGOQNOKSA-N	426.713	5.100	50	1	IKGF	
O=C1C[C@@](c2c[nH]c3ccccc23)([C@H](Cl)c2ccccc2)Oc2c1ccc1c2CCCC1	587497123	HDBMTDCZOFZTOV-VSGBNLITSA-N	441.958	6.888	50	1	IKGF	
C[C@H](Cl)C(=O)Nc1c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)oc2ccccc12	587500270	ZRNVJWKCZKYQJM-SXBQZSJRSA-N	437.923	5.758	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc(-c3ccccc3)cc2)N1	587682444	CKFWLAMRIUPNKS-CMJOXMDJSA-N	444.775	6.272	50	1	IKGF	
COc1ccc2c(c1)[C@](CCl)(c1cc(C)n(CCc3cccs3)c1C)N[C@H]1CC[C@H]21	962998285	UJZSSOMRNVAGSP-ZODMCCGTSA-N	441.040	5.749	50	1	IKGF	
COc1cccc2c3c(cnc12)CCN[C@]3(c1ccc(Cl)cc1)[C@@H](C)Br	963060729	WJCAYPXAPKHHKO-ASSNKEHSSA-N	431.761	5.070	50	1	IKGF	
O=C(NNc1ccnc2cc(Cl)ccc12)c1ccccc1/N=C/c1ccc(Cl)cc1	1772628416	HYXSJGBLMDDRJR-MZJWZYIUSA-N	435.314	6.049	50	1	IKGF	
CSc1sc(C)cc1[C@H]1C(C#N)=C(N)N(c2ccc(F)cc2)C2=C1C(=O)CCC2	2480039	GDCJOMYHSZAQRM-IBGZPJMESA-N	425.554	5.222	50	1	IKGF	
CCc1cccc2c([C@]3([C@@H](Cl)c4ccccc4)CC(=O)c4cc(C)cc(N)c4O3)c[nH]c12	587374310	VXPZXSRJNCHLFZ-SVBPBHIXSA-N	444.962	6.462	50	1	IKGF	
CCOC(=O)c1c([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n(CC)c1C	587498008	LSRRGUIWFIHNBP-VWLOTQADSA-N	443.971	5.280	50	1	IKGF	
Cc1c(C)c(C)c([C@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1C	587544901	PMOGGRDFYALWFQ-BVAGGSTKSA-N	436.935	6.030	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2c[nH]c3cc(F)ccc23)N1	587729805	HTLGQQBZDZLZJT-DGIBIBHMSA-N	425.704	5.225	50	1	IKGF	
Cc1c(C)c2c(c(-c3nnc(CCCC[C@@H]4CCSS4)o3)c1O)CCC(C)(C)O2	45351190	USVYUDGLDYHJPC-OAHLLOKOSA-N	434.627	6.029	50	1	IKGF	
Cc1ncsc1CCc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587028042	NFKQLMUMNGAROD-UHFFFAOYSA-N	448.280	6.533	50	1	IKGF	
Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)NN=Cc4cccs4)oc3n2)cc1	958026495	MERWCOGTNBCAMT-UHFFFAOYSA-N	442.500	5.471	50	1	IKGF	
COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC(=NNC(N)=O)[C@@]21C	2356690872	OKIFINTYHZKNNY-MRVUJPFHSA-N	445.648	5.259	50	1	IKGF	
C[C@H](CC(=O)N(C)[C@H](C[C@@H](C)C(Cl)(Cl)Cl)c1nccs1)C(Cl)Cl	1618321	PVPMFKJSAWTERQ-OPRDCNLKSA-N	440.651	5.869	50	1	IKGF	biogenic
Cc1cccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c1C	101700938	SZGGOROSUOEIDU-JXAWBTAJSA-N	434.550	5.360	50	1	IKGF	
COc1cc(-c2cc(=O)c3ccc(O)cc3o2)cc(OC)c1O[Si](C)(C)C(C)(C)C	195117202	BBHRGOYKSVWLDE-UHFFFAOYSA-N	428.557	5.567	50	1	IKGF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@H](Cl)CCCCCCCCC3)c1	587360029	KDIQDXUEQPKGGX-HSZRJFAPSA-N	448.006	8.613	50	1	IKGF	
Nc1c([S@@](=O)CCCCl)sc2nc(-c3cccs3)cc(-c3ccccc3)c12	1772623721	SSYPLCSGHBXZTD-MHZLTWQESA-N	433.023	6.011	50	1	IKGF	
CC(C)[C@H](C)[C@@H]1C[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@@]5(C)C3=CC[C@@]12C)OO4	2356394001	ZYZIOSFBJJEPOW-DYIGJUHHSA-N	440.668	6.474	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	42852453	VXOZCESVZIRHCJ-LBMRXTFASA-N	428.657	6.474	50	1	IKGF	
COC(=O)[C@H](C)[C@H]1CC[C@@](C)(CC/C=C(\C)CCC(=O)C(C)(C)CCCC(C)=O)OO1	43123017	RLNZNXBQJCWOKE-VPJHOPBLSA-N	438.605	5.526	50	1	IKGF	
Cc1ccc2c3c(cc(-c4ccccc4NC(=O)CCCl)nc13)-c1ccccc1C2=O	586993453	MLEMLCVGMNVIHN-UHFFFAOYSA-N	426.903	5.989	50	1	IKGF	
Cc1[nH]c(C(=O)CCl)c(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587325916	HWOPRUJUGKWDHZ-QPPBQGQZSA-N	441.886	5.172	50	1	IKGF	
CC(C)Cc1ccc([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587501783	YCTHSNXTLIJSMD-XMMPIXPASA-N	427.382	6.020	50	1	IKGF	
Cc1c(F)ccc2c1[C@H](c1cc(S(F)(F)(F)(F)F)ccc1Br)NCC2	962375455	NNRCHNXUDQSKKC-INIZCTEOSA-N	446.254	6.789	50	1	IKGF	
Cc1ccc([C@]2(CCCCCl)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1	962705294	VROPNRGWEQMAOI-CTNGQTDRSA-N	443.868	5.405	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](Nc3cccc(Br)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	42784616	SIVJKUKAJLACGV-SZMJOESGSA-N	438.362	5.069	50	1	IKGF	
O=C1C[C@@](CCl)(c2c(-c3ccccc3)[nH]c3ccccc23)Oc2c1ccc1c2CCCC1	587498825	PCYDIALJWAPNNQ-MUUNZHRXSA-N	441.958	6.813	50	1	IKGF	
CSc1cccc(-n2c(C)cc(-c3csc(/C(C#N)=C\c4cccs4)n3)c2C)c1	587924551	CDHDYALQAFKKHR-BOPFTXTBSA-N	433.627	7.065	50	1	IKGF	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1	653829537	RVXHDFRDGVXIME-HNNXBMFYSA-N	430.348	5.175	50	1	IKGF	
COc1cc(-c2ccc(O)cc2)c(OC)c(OCCBr)c1-c1ccc(O)cc1	1857643954	WLNHMKHNSOLSCK-UHFFFAOYSA-N	445.309	5.223	50	1	IKGF	
CO[C@H]1OC(=O)C=C1[C@H](O)CC=C(C=O)CCC=C(C)CCC1=C(C)CCCC1(C)C	2356798294	PBSHMOWSRBFQCT-NOZRDPDXSA-N	430.585	5.352	50	1	IKGF	
CC(C)(O)c1ccc2c(c1)CC[C@@H]1[C@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)CCC[C@@]21C	2356846549	ADBZVPIMPOFRAY-UCGXPXSYSA-N	437.536	5.438	50	1	IKGF	
O=C(N/N=C/c1ccc(Br)cc1)Nc1nc2c(ccc3ccccc32)s1	40407868	SXDKBWUVYQIZIB-SRZZPIQSSA-N	425.311	5.368	50	1	IKGF	
Cc1ccc(C2OOC(c3ccc(/C=N\c4ccc(Br)cc4)cc3)OO2)cc1	72173453	SXHMNZCENDUORW-OYKKKHCWSA-N	440.293	6.116	50	1	IKGF	
C[C@@H](c1ccc(CBr)cc1)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	586972812	CDXJMKUFPSNPPC-AWEZNQCLSA-N	448.389	6.886	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1CC[C@@H]2Br	587686566	WPWDGKLCPTXNGD-VMKIBOBSSA-N	439.166	5.076	50	1	IKGF	
FC(F)(F)c1cccc([C@@]2(CCCCl)NCCc3cccc(-c4ccccc4)c32)c1	962656426	AWJILVMSFIRDKG-XMMPIXPASA-N	429.913	6.781	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(c1ccc(CBr)cc1)C(F)(F)F	963226068	GJXUMXLPZGDHHD-QRWLVFNGSA-N	426.320	6.044	50	1	IKGF	
ClC[N@@+]12CCCCC=CCC[C@@H]3C=C4CN(CCCCC=CCC[C@H](C1)[C@H]4CC2)C3	1857743717	CLFKMGFPTHCORB-QNYAKKFESA-N	432.116	6.534	50	1	IKGF	
O=C1c2ccccc2-c2cc([C@H](Br)Cc3ccccc3F)nc3ccc(O)c1c23	586988953	UGPUXHXKJCFMCW-QGZVFWFLSA-N	448.291	5.970	50	1	IKGF	
O=C1c2ccccc2-c2cc(-c3ccccc3OCCBr)nc3cccc1c23	587101011	CFOURUABOWFACJ-UHFFFAOYSA-N	430.301	5.887	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1cc(C)n(Cc4ccco4)c1C)([C@@H](C)Cl)[C@@H](C2)C3=O	587417428	MLVYIDHYQRFYCR-VNOPPTIDSA-N	425.912	5.025	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1sc3ccccc3c1C)CC2=O	587495627	PMABLILOCSJWIH-QFIPXVFZSA-N	445.378	6.123	50	1	IKGF	
Cc1cccc([C@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587674722	ZRHNNYOAHOPFBG-XIKOKIGWSA-N	427.155	5.069	50	1	IKGF	
C[P@H](=O)Nc1ccc(-c2ccc(NP(=O)(c3ccccc3)c3ccccc3)cc2)cc1	68600913	BZBHVLNPIGTZFE-UHFFFAOYSA-N	446.427	6.211	50	1	IKGF	biogenic
COC(C)(C)[C@H](Br)c1nc2cc(OCC(C)C)c(Br)cc2[nH]1	586970632	HQGVVGMYGSEIKJ-CQSZACIVSA-N	434.172	5.221	50	1	IKGF	
COc1cccc(-c2cc(-c3ccc(OC)c(CCl)c3)nc3c2oc2ccccc23)c1	587359449	YNYFTPNZGWZLDM-UHFFFAOYSA-N	429.903	7.071	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)C1CCCCCC1	587537978	MDMFFOUVPLEVAV-UGKGYDQZSA-N	431.326	5.458	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCCl)c1ccc(Cl)c(Cl)c1	587546643	XBFIUOAFJABDGT-KNQAVFIVSA-N	449.717	6.185	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2c[nH]c3nccc(Cl)c23)N1	587684754	MCAJAFIYLQIQOD-NIVTXAMTSA-N	443.147	5.135	50	1	IKGF	
CC[C@H](Br)[C@@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21	587705501	MVFWCZODRBNBDE-PAWXDDDFSA-N	433.081	5.054	50	1	IKGF	
C[C@]1(CCCCCBr)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963832353	OPSDARXEWRTSST-XMMPIXPASA-N	441.413	6.063	50	1	IKGF	
C[C@@H](CC=CC(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356788738	CJTGWLKWIUSWQT-GFGFZYDGSA-N	430.629	5.343	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2ccccc2)[C@H]1c1ccc(F)cc1	587320575	FUAWAISLAJUOHC-UNMCSNQZSA-N	427.269	5.181	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2cc(CCl)ccc21	587462327	YFECSIJQVIUKGX-SANMLTNESA-N	432.903	5.537	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587690032	YVIJWEFHQAWHNT-HAZOTFIESA-N	441.772	5.141	50	1	IKGF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CCCCCl)(c2ccccc2C(F)(F)F)N1	962947601	JVXKEQKFXQYBLP-HJPURHCSSA-N	434.933	6.764	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](C1CC1)([C@H](Br)c1ccccc1F)CC2=O	587466631	MWURGCVPURRBTK-FGZHOGPDSA-N	433.317	5.734	50	1	IKGF	
N#Cc1cccc([C@@]2(CCCCCl)c3ccccc3CCN2[C@H](C#N)c2ccccc2)c1	963208258	SEJCYDLCNHLXTO-IZLXSDGUSA-N	439.990	6.334	50	1	IKGF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@@H](C)c2c(OCCCCCCBr)cc(C)cc21	84652162	HJOXCGJACKDHMQ-ZRBLBEILSA-N	449.517	8.693	50	1	IKGF	
COc1cc([C@H]2C(C#N)=C(C)N=C3C[C@H](c4ccccc4)CC(O)=C32)cc(OC)c1OC	103544514	WZWQCZLJESKANZ-XDHUDOTRSA-N	430.504	5.438	50	1	IKGF	
CN1[C@@H]2CC[C@@H]1[C@@H](c1ccc(Cl)cc1)[C@H]2C(=O)OCCc1ccc(N=C=S)cc1	103588162	WDEFQAHWDVULDM-YSFYHYPLSA-N	426.969	5.036	50	1	IKGF	in-vivo
C[C@@H](c1ccc(CBr)cc1)c1nc2ccc(I)cc2[nH]1	586973661	MOOIMJHMBVCVDA-JTQLQIEISA-N	441.110	5.214	50	1	IKGF	
C[C@]1([C@@H](Br)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587321283	IQHZZIRVTNPNEG-PUHATCMVSA-N	441.296	5.785	50	1	IKGF	
CCCCc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587328515	USUBUGKRZIJNGD-RSXGOPAZSA-N	438.926	6.367	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2CCBr)N1	587673486	NFYKMOCRESREPX-BBATYDOGSA-N	427.155	5.149	50	1	IKGF	
CC1(C)[C@H]2CC[C@@]1(CBr)[C@@]1(C2)c2ccsc2CCN1Cc1cccnc1	962995314	FXJPMNQATYFLMT-BULFRSBZSA-N	431.443	5.618	50	1	IKGF	
COCCNc1cc(Oc2c(C)cc(/C=C/C#N)cc2C)nc(Nc2ccc(C#N)cc2)n1	1857758149	UIHFKKLYCADYMI-SNAWJCMRSA-N	440.507	5.096	50	1	IKGF	
COc1cc(O)c(C(=O)CCc2ccccc2)c2c1[C@@H]1[C@H](C(C)C)CC[C@](C)(OO)[C@@H]1O2	2356527260	AUAUCPYJLCFRST-SDKAYTNVSA-N	440.536	5.375	50	1	IKGF	
Fc1ccc(S)cc1-c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587141505	RKQWULIKBBZRFZ-UHFFFAOYSA-N	449.239	7.078	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1(C(=O)Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587324526	QXGPPQCGHSSSJA-RDGATRHJSA-N	449.865	5.341	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(Cc3cccs3)c1C)CC2=O	587492858	CXNXYSVKLIOJLY-DEOSSOPVSA-N	443.996	5.972	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587673020	JPHLDBQKFUHHNQ-KZULUSFZSA-N	427.155	5.069	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)([C@@H]2Cc3ccccc32)N1	587673645	OXXRWFQRJQDUSV-CYXMAGCYSA-N	439.166	5.053	50	1	IKGF	
O=C(N/N=C/c1ccccc1Cl)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1	28640808	ISMLUTWTPKEWDL-MUFRIFMGSA-N	443.978	6.120	50	1	IKGF	
CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)/C=C/[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C	100782933	TUSQPOXZYYVVMH-YSHYYBCNSA-N	448.647	6.904	50	1	IKGF	endogenous,in-man
Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@H]3CCC[C@H]2C3=NNC(=O)c2ccncc2)cc1	102427744	KTOODJPJCARHSZ-POTDNYQPSA-N	438.575	5.286	50	1	IKGF	
COc1ccc([C@]2([C@@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587322606	HTVPNQGAOIWFQH-DXHOUVOYSA-N	426.871	5.422	50	1	IKGF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/C/C=C/[C@](C)(CC/C=C(\C)CCC=C(C)C)OO	169636591	MLALCNVBNRVLPM-SVALDIRASA-N	442.728	10.073	50	1	IKGF	
C/C(C=O)=C\CC[C@]1(C)CC[C@]2(C)[C@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1	238763133	IEIIKDHLWPMPGV-QMKSIOOASA-N	440.712	7.658	50	1	IKGF	
FC(F)(F)c1ccc2ncc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)cc2c1	587112075	JXKUWAGTEHMLEZ-UHFFFAOYSA-N	439.331	7.454	50	1	IKGF	
Cc1cc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1CCl	587325674	GPULQRQAMBNCAL-AZGAKELHSA-N	438.926	6.470	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1ccc(-c4ccccc4)cc1)[C@@H](C2)C3=O	587414507	VXSTYGBWGLJDHN-GBXCKJPGSA-N	435.317	5.400	50	1	IKGF	
COc1ccc([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1Cl	587688185	JMVDUIWDWRDQRY-YPMLDQLKSA-N	433.148	5.267	50	1	IKGF	
Cc1ccc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)cc1C#N	587187606	HMGJKSHVCFGPBG-UHFFFAOYSA-N	438.219	6.830	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](C)([C@@H](Br)Cc1c(F)cccc1F)CC2=O	587465604	IZYRLPDQWWKQAP-PZJWPPBQSA-N	439.296	5.353	50	1	IKGF	
COc1cc(C)c(Cl)cc1[C@]1(CBr)CC(=O)c2ccc3c(c2O1)CCCC3	587499424	NAJCSYHLXGYFLW-JOCHJYFZSA-N	449.772	5.791	50	1	IKGF	
Cc1cc2c(cc1F)[C@@](CBr)(c1cc(Br)ccc1Cl)NCC2	962369982	CPRONBJKILICNB-KRWDZBQOSA-N	447.573	5.334	50	1	IKGF	
CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356805235	ZQKSMROZLANLBC-RBLXNFBBSA-N	432.689	7.103	50	1	IKGF	
CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(/C=N/NC(=O)c3ccccn3)c2c1	40939595	QBCMLYVPEFYQGC-OGLMXYFKSA-N	426.520	5.345	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3cc(F)cnc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587057836	XILSGQVDZJQVRD-VGOFMYFVSA-N	426.282	5.876	50	1	IKGF	
O=[N+]([O-])c1cc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)nn1CC(F)(F)F	587092007	KUSZDNNSJRKMTD-UHFFFAOYSA-N	437.272	5.554	50	1	IKGF	
C=C(CC[C@@H](O)c1ccc(-c2ccccc2)cc1)[C@H]1COC2(OO1)C1CC3CC(C1)CC2C3	43356593	KZCUTMWLVFZDOX-QKRNSLBMSA-N	446.587	6.223	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H](c3ccccc3)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4	43888121	SPGVMOVJOUDMNM-HNUIPVHVSA-N	442.474	5.515	50	1	IKGF	
C[C@@H](Cl)[C@@]1(c2ccc(NC(=O)C(C)(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587498353	NGGWHCPVPPYYNG-AKJBCIBTSA-N	439.983	6.038	50	1	IKGF	
COC(=O)CCCCCn1c(C)cc([C@]2(CCl)NCCc3cccc(Cl)c32)c1C	963391497	VGFMTNYFRMSPMX-QHCPKHFHSA-N	437.411	5.120	50	1	IKGF	
Cc1ccc(/C=N/NC(=O)c2oc3nc(-c4ccccc4)cc(C(F)(F)F)c3c2N)cc1	1857750715	KQWQELJJAJPWLM-KVSWJAHQSA-N	438.409	5.168	50	1	IKGF	
CCCCCC[C@@]1(CBr)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587324110	VZJSQUHRLJBYKC-IRLDBZIGSA-N	435.333	5.994	50	1	IKGF	
CCOC(=O)c1c(C)[nH]c([C@@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587497285	ISRHIUSQCFGWST-OWJWWREXSA-N	429.944	5.175	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(Cc2c(F)cccc2Cl)N1	587716776	DWEPMTCLGBJVIS-MLCYQJTMSA-N	435.139	5.592	50	1	IKGF	
COC(=CC(=O)N(C)[C@H](C[C@@H](C)CCl)c1nccs1)C[C@H](C)C(Cl)Cl	2356786530	AVMMIEHCXHHKLE-MBNYWOFBSA-N	427.825	5.268	50	1	IKGF	
CC1(C)C[C@H]2[C@H](C=C(C=O)[C@]3([C@@H]4Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)C[C@]23C)C1	587601411	FUTWZRFGAOQTOS-NAVMRSIWSA-N	444.527	5.310	50	1	IKGF	
C[C@H](CCCCCCCCc1ccccc1)C[C@@H](C)C[C@]1(C)C[C@](C)(CC(=O)O)OO1	49872094	BXUWJKHPMWARGU-CIMSBJEKSA-N	432.645	7.356	50	1	IKGF	
C[C@@H](Cl)[C@]1(c2ccc(NC(=O)C(C)(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587498354	NGGWHCPVPPYYNG-DXPJPUQTSA-N	439.983	6.038	50	1	IKGF	
COc1ccc2c([C@@]3(CCl)N[C@H](C)Cc4ccc(F)c(Br)c43)c[nH]c2c1	587686430	VDOWSPJATGTOMY-BIBXISHDSA-N	437.740	5.095	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCl)c1ccc(-c2ccccc2)cc1	587541690	CZWSKDOKNGPLQU-RPLLCQBOSA-N	442.898	6.155	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)ccc1CBr	587566721	AOWSQWYBGIJKTR-WIYYLYMNSA-N	429.241	5.129	50	1	IKGF	
CCC[C@@]1(CCl)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963026842	WVSXTGHGAKDIAU-AUSIDOKSSA-N	445.346	5.207	50	1	IKGF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4C[C@@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)OO4	2356618382	POMQYGOTGJUISL-HOGYZMPUSA-N	430.673	6.554	50	1	IKGF	
Fc1ccccc1[C@@H](Nc1ccccc1)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587148754	FPINMRCRVYBCON-LJQANCHMSA-N	443.416	7.561	50	1	IKGF	
COc1cncc(N)c1-c1nc2c(Br)cc(S(F)(F)(F)(F)F)cc2[nH]1	587254474	QTPKIMRLEBLPBG-UHFFFAOYSA-N	445.211	5.636	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587325489	YDRHDAIUCKXCPD-PWJBXEHMSA-N	431.290	6.066	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@@H](Cl)C(=O)Nc1ccccc1)CC2=O	587461017	VWFAXJFFNVBKOX-AZGAKELHSA-N	449.934	5.452	50	1	IKGF	
C[C@@]1(c2ccc(CBr)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587538970	SUPYKFQEZFXQDA-UGKGYDQZSA-N	425.278	5.164	50	1	IKGF	
Cc1ccccc1COc1cccc(/C=N/NC(=O)c2cc3c(cn2)[nH]c2ccccc23)c1	1857747809	PYVUDNJIPZZBAK-WKULSOCRSA-N	434.499	5.367	50	1	IKGF	
CSc1nc(NCCc2ccccc2)c2cnn(C[C@H](Cl)c3ccc(F)cc3)c2n1	40402687	ZBRWUEWYCLNHKX-IBGZPJMESA-N	441.963	5.322	50	1	IKGF	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCC[123I]	101503580	WVKIJZMEKURTIW-UGIWQXEPSA-N	429.420	6.351	50	1	IKGF	
C[C@@H](c1ccc(CBr)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1	586972786	BLPSUQFOJJVIAL-VIFPVBQESA-N	438.119	5.070	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2cccs2)[C@@H]1c1ccc(F)cc1	587377257	RCCZUYDOCRANFQ-QUCCMNQESA-N	433.298	5.242	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C2CC2)([C@H](Cl)c2ccccc2F)N1	587725988	HDMNMBMGCLCWKA-HDZZMESHSA-N	426.732	5.847	50	1	IKGF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](CCl)(c2ccc(Cl)c(Cl)c2)N1	962969341	DTXOFDCPOANGJI-GUYCJALGSA-N	441.088	5.006	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@@H](Br)c1ccccc1)[C@@H](C2)C3=O	587412368	ATGNESZWWSUEAV-WDJPJFJCSA-N	435.317	5.474	50	1	IKGF	
CCCC(=O)Nc1ccc([C@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587498308	MPUZJRKUTJZELF-PUAOIOHZSA-N	425.956	5.792	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@H](Cl)c2ccccc2)N1	587687805	IDOATHAXTDCGES-DURYTUKUSA-N	444.775	6.346	50	1	IKGF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@@](CC)(CCCCl)N2C(=O)OC(C)(C)C	962719712	UMZBHXDGJRCAES-DHIUTWEWSA-N	439.955	5.101	50	1	IKGF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CCCCCCCl)(c2ccc(F)c(Cl)c2)N1	962951833	UYPSJTKPBURBKL-IQGLISFBSA-N	447.425	7.318	50	1	IKGF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@H]4C(C)=O)[C@@H]3C[C@H](Cl)[C@@]2(Cl)C1	2356731980	PYBGGSNABBXWHO-IRDMBLODSA-N	443.455	5.991	50	1	IKGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]21C	95619550	IXBAWFNSWVWXAS-YIDGPMAGSA-N	440.712	7.204	50	1	IKGF	endogenous,in-man
Cc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3ccco3)C3=C(O)CC(C)(C)CC3=N2)cc1	102771568	GCKXHVUYWJZCDL-QFIPXVFZSA-N	447.560	5.865	50	1	IKGF	
COC(C[C@@]1(/C=C/O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N(C)c2ccccc21)OC	195516663	UZJLXBDQERCVQA-DKUDOZJNSA-N	433.665	5.616	50	1	IKGF	
CCCCOc1cc2nc([C@H](Br)C(C)(C)OC)[nH]c2cc1Br	586970583	GRVOUIPSWGHHIH-AWEZNQCLSA-N	434.172	5.365	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cccc(C(F)(F)F)c1)CC2=O	587463977	FHJYBUGIEUAIBZ-IBGZPJMESA-N	443.259	5.619	50	1	IKGF	
CCc1cccc2c([C@]3(CCl)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c12	587546319	VYWSODUOMCQJDF-OFVILXPXSA-N	433.891	5.532	50	1	IKGF	
CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C\C=C(\C)C=O	13397699	SPBPMWXNKPPVSX-UQCVOXBSSA-N	432.648	7.549	50	1	IKGF	endogenous,in-man
Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1[N+](=O)[O-]	66263005	XBFITMFGTXDRLA-ONEGZZNKSA-N	425.448	5.738	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(-c3cccc(Cl)c3)c1C)O2	587372374	KULDZTQVXRPGSU-QHCPKHFHSA-N	429.347	5.738	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1[C@H](C)c1ccccc1	587499239	RZAXJANMBCKEPQ-WHLCRQNOSA-N	448.006	6.693	50	1	IKGF	
CC1(C)C[C@H]2[C@H](C=C(C=O)[C@]3([C@H]4Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)C[C@]23C)C1	587601413	FUTWZRFGAOQTOS-YLJFJELSSA-N	444.527	5.310	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccsc1CC[C@H]2Br	587859375	WECCLLBFMAAQKH-XQJGPMGFSA-N	445.195	5.137	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(c1ccc(CBr)cc1)C(F)(F)F	963226070	GJXUMXLPZGDHHD-YWZLYKJASA-N	426.320	6.044	50	1	IKGF	
CC(C)[C@@](C=O)(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)OO	2356676789	YZHMLJWUGIVIOW-SZXOVQPSSA-N	446.672	6.426	50	1	IKGF	
C=C(Br)[C@@](Cl)(CBr)CC[C@@H](Br)C(C)(C)Cl	1639182	HFTFRDQDWSJWDM-SCZZXKLOSA-N	445.848	5.829	50	1	IKGF	
Cc1c([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)sc2ccccc12	587535873	PCGTZPJYAFIOJF-HSZRJFAPSA-N	441.390	6.344	50	1	IKGF	
Cc1cc([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc(S(F)(F)(F)(F)F)c1	963228377	RNMANOFUJIXZFC-RTBURBONSA-N	444.425	5.889	50	1	IKGF	
N#CC1=CC2(c3ccccc3Nc3ccccc32)N(/N=C/c2c(Cl)cccc2Cl)C1=O	1857653630	RKTDWGQKOZJISJ-CCVNUDIWSA-N	445.309	5.620	50	1	IKGF	
Cc1ccc(C)c(Cc2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c1	587959223	MYQYGNPIUSZDHH-UHFFFAOYSA-N	441.263	7.190	50	1	IKGF	
N#CC1=C(N)Oc2c(c(O)nc3c2ccc2ccccc23)[C@H]1c1ccccc1Br	1857614147	VFFXXJFAAQHKQX-SFHVURJKSA-N	444.288	5.074	50	1	IKGF	
CC(C)(Br)[C@H](Cl)C[C@@H](Br)[C@](C)(Cl)C=CBr	2356381698	WKBBLSRQTDAPOH-NQMVMOMDSA-N	445.848	5.827	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@H](O)CC1(C)C	2356601334	SPBPMWXNKPPVSX-URLMMPGGSA-N	432.648	7.549	50	1	IKGF	
CC/C(=N\NC(=O)c1cc2ccccc2cc1O)c1cc2cc(Br)ccc2[nH]1	95559423	LLPTXHXUSABIMJ-XIEYBQDHSA-N	436.309	5.333	50	1	IKGF	
FS(F)(F)(F)(F)c1cc(Br)c2[nH]c(-c3ncccc3Cl)nc2c1	587065822	YKZBEWLYDGHEKP-UHFFFAOYSA-N	434.615	6.698	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(c2ccsc2)[C@@H]1c1ccc(F)cc1	587372837	GLQOYJJFEQZTKA-UYAOXDASSA-N	433.298	5.242	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1c[nH]c3ccccc13)([C@H](Cl)c1ccccc1)CC2=O	587458187	HLHCMUJDFQPTBT-KAYWLYCHSA-N	445.946	6.667	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@@]2(CBr)C3(C)C)N1	587673386	MNVYLPMGCUEFIU-DRJHQHNCSA-N	445.214	5.539	50	1	IKGF	
O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2cc(F)cc(S(F)(F)(F)(F)F)c2)N1	963237312	XLVOKJVBAUPLFP-MSOLQXFVSA-N	448.388	5.720	50	1	IKGF	
C[C@@H](CC=CC(C)(C)OO)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356307280	QTGIEXCCAJYMHL-VWBLIMKOSA-N	428.613	6.164	50	1	IKGF	
CC(C=O)=CCC[C@]1(C)CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@]2(C)C1	2356434189	IEIIKDHLWPMPGV-KZHZUAHGSA-N	440.712	7.658	50	1	IKGF	
C=C(Cl)[C@](Cl)(CBr)CC[C@@H](Br)C(C)(C)Br	1640610	IMLDFYLIYLKGGB-PSASIEDQSA-N	445.848	5.829	50	1	IKGF	
C=C(c1ccccc1)[C@@H]1CCOC2(CCC(Nc3ccc(C(F)(F)F)cc3)CC2)OO1	42889936	GMJSIMMTOUTTGU-KOENEWCDSA-N	433.470	6.207	50	1	IKGF	
O=C1C[C@@](CBr)(c2ccc(C(F)(F)F)cc2)Oc2c1ccc1c2CCCC1	587507318	LLSURNGSRATHOZ-HXUWFJFHSA-N	439.271	5.840	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccccc1P(c1ccccc1)c1ccccc1	587918082	ZPDPTSFVVOBEBW-UHFFFAOYSA-N	426.883	5.507	50	1	IKGF	
Cc1ccc2c3c(cc(-c4ccccc4NC(=O)[C@H](C)Cl)nc13)-c1ccccc1C2=O	586993767	NZTKKLCHPWLBFI-HNNXBMFYSA-N	426.903	5.987	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](C)([C@H](Br)Cc1ccc(Cl)cc1F)[C@@H](C2)C3=O	587427800	VTQJFOGLWCBJRT-JNAXZKDPSA-N	439.708	5.000	50	1	IKGF	
COc1ccc([C@@]2(CCCCl)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587682534	CPJDSOMETGYTNB-ZUOKHONESA-N	426.757	5.394	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(CBr)cc2F)N1	587724438	HZRKKLRLOVRUCH-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
CCCC(=O)Nc1ccc([C@]2([C@@H](C)Cl)c3cc(OC)ccc3CCN2C(C)C)cc1	962092226	PRYYMLQFXDUFNJ-IQGLISFBSA-N	429.004	5.571	50	1	IKGF	
Cc1cc([C@]2(CCCCCl)c3cccc(F)c3CCN2[C@@H]2CCSC2)ccc1F	962712295	QVVXZSBBAWSBBN-NTKDMRAZSA-N	436.011	6.290	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccccc1NC(=O)[C@H](C)Cl)O2	587374402	XQDMJJXAAIODCC-IVCQMTBJSA-N	434.923	5.052	50	1	IKGF	
CCOC(=O)c1c(C)[nH]c([C@]2([C@H](C)Cl)NCCc3cc(-c4ccccc4)ccc32)c1C	962663973	HOJRWRSFKUEOAC-HFJWLAOPSA-N	436.983	5.492	50	1	IKGF	
Cc1ccc([C@@H](Cl)[C@]2(c3ccc(C)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1	963521848	CTVORKLURKGYSR-GGBSJPMNSA-N	435.951	5.140	50	1	IKGF	
CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356600121	ATCFNZAMMARYGL-QEDQHELTSA-N	444.700	7.088	50	1	IKGF	
O=C(Nc1cccc(S(F)(F)(F)(F)F)c1)c1ccc(Sc2ccc(O)cc2)cc1	1857652279	IDQUSIMMDPWYQA-UHFFFAOYSA-N	447.450	7.453	50	1	IKGF	
COc1ccc([C@@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl	587544154	MXKCVWLBCQDOIL-SIKLNZKXSA-N	431.271	5.150	50	1	IKGF	
Cc1c(C)c(C)c([C@@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1C	587544905	PMOGGRDFYALWFQ-ZEQKJWHPSA-N	436.935	6.030	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@H](Cl)c2ccccc2)N1	587689416	SFJRUGITNRSHOK-IEKZBVHVSA-N	444.775	6.346	50	1	IKGF	
Cc1ccc([C@]2(CCCCCl)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962983655	ZAFNYCGKWFMBND-UWJYYQICSA-N	428.306	5.178	50	1	IKGF	
COc1ccc([C@]2([C@@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587322610	HTVPNQGAOIWFQH-QQFWFLOESA-N	426.871	5.422	50	1	IKGF	
O=C(N/N=C/c1cc(/N=N\c2cccc3ccccc23)ccc1O)c1ccc2c(c1)OCO2	101654949	UGQHQCGBYGSANT-BDBOHGHRSA-N	438.443	5.453	50	1	IKGF	
C[C@H](Br)[C@]1(c2cccs2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963196794	RERVVQGWMRXZIT-JWNTYJGQSA-N	437.406	5.898	50	1	IKGF	
CC(C=O)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3	2356722348	DXDOEZOHVKXIBO-NHUIANNISA-N	436.680	7.642	50	1	IKGF	
O=C(N/N=C1\c2ccccc2-c2c1c1ccccc1n2Cc1ccccc1)Nc1ccccc1	95590559	MLSBOKLVSPIDOZ-TVKQRKNISA-N	442.522	6.244	50	1	IKGF	
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@@]21C)OO4	255207651	DTHHHJHARPIYBK-DUIIMTJQSA-N	428.657	6.618	50	1	IKGF	
CCCn1c(C)cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587328923	WPXQISFTSAWDAL-ILBGXUMGSA-N	441.930	5.853	50	1	IKGF	
CCCc1ccc([C@@]2(CBr)NC3(CC3)Cc3ccc(Br)cc32)cc1	961612185	FFIROWKDVMCDOO-OAQYLSRUSA-N	449.230	5.718	50	1	IKGF	
CC(C)c1ccc([C@@]2(CBr)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1	962759509	BSWMLUFTSZPNMG-UYAOXDASSA-N	440.303	5.094	50	1	IKGF	
CCCCCc1ccc([C@@]2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1	1772652809	UAVKYOTVUULMOY-XMMPIXPASA-N	426.482	5.983	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]12O[C@]1(C)C[C@@H](O)CC2(C)C	2356617170	TUSQPOXZYYVVMH-GNSPLJBXSA-N	448.647	6.904	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(c2ccc3[nH]c(O)cc3c2)[C@@H]1c1ccc(F)cc1	587327644	QMCNXMDTTLKEKJ-ISKFKSNPSA-N	437.854	5.211	50	1	IKGF	
Cc1c(C)c(C)c([C@@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1C	587544902	PMOGGRDFYALWFQ-JYFHCDHNSA-N	436.935	6.030	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@H](Br)c2ccccc2)N1	587670555	LKUUSAZOCUHJMY-HWOJHCLVSA-N	427.155	5.474	50	1	IKGF	
COc1cc(O)cc(-c2cccc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c2)c1	587932130	NNRNTCZBZHDBPU-UHFFFAOYSA-N	442.409	7.269	50	1	IKGF	
N#C/C(=C\c1nn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ccc(C(=O)O)cc1	653831389	LYFOIVOURXRPDK-WOJGMQOQSA-N	431.854	5.639	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(CCl)c1c(-c2ccc(F)cc2)[nH]c2ccccc12	963256469	CJMYQEOSQQVQTP-HMILPKGGSA-N	446.997	7.113	50	1	IKGF	
CC(C)(Br)[C@H](Cl)C[C@H](Br)[C@@](C)(Cl)C=CBr	2356381700	WKBBLSRQTDAPOH-XKSSXDPKSA-N	445.848	5.827	50	1	IKGF	
CC(C)C(=CCOO)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356605881	UVVXZNQIMSAZKZ-PHAOXHQDSA-N	444.700	7.415	50	1	IKGF	
N#C/C(=C1\S[C@H](/N=N/c2ccccc2)C(=O)N1c1ccccc1)c1nc2ccccc2[nH]1	73355628	IXZLDDJQVVKYJU-PUJQGQBYSA-N	436.500	5.645	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@]21C	194884531	UDKXRKKPBOEFRD-XNQBUAGNSA-N	432.645	5.878	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@H](c3ccccc3)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4	195334420	SPGVMOVJOUDMNM-LPOVKUKJSA-N	442.474	5.515	50	1	IKGF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C5CCC5)CC[C@@]43C)[C@@H]1CC(C=O)=C2n1ccnc1	299839859	ZRTXIAQHQGBTMK-UAGBHOFDSA-N	448.607	5.578	50	1	IKGF	
CCc1cccc2c([C@]3([C@H](Cl)c4ccccc4)CC(=O)c4cc(C)cc(N)c4O3)c[nH]c12	587374311	VXPZXSRJNCHLFZ-SXOMAYOGSA-N	444.962	6.462	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@H](Cl)C(=O)Nc1ccccc1)CC2=O	587461018	VWFAXJFFNVBKOX-RSXGOPAZSA-N	449.934	5.452	50	1	IKGF	
Cc1cc([C@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccccc1	587497154	HIGPOEPFBMLUBW-XHCCPWGMSA-N	433.979	6.461	50	1	IKGF	
CCCc1ccc([C@]2(CCl)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)cc1	962950618	HJTUYIADSQCBAQ-QHCPKHFHSA-N	437.933	5.792	50	1	IKGF	
Clc1ccc(C[C@]2(CBr)c3ccsc3CCN2Cc2cccnc2)cc1	962989513	AAJRAONECUDDNT-NRFANRHFSA-N	447.829	5.688	50	1	IKGF	
CC(C)C(=CCOO)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C	2356605880	UVVXZNQIMSAZKZ-NQDRRATMSA-N	444.700	7.415	50	1	IKGF	
Cc1ccc(S(=O)(=O)c2cc(Oc3ccccc3)ccc2OCCSC#N)cc1	27310933	GLQNTPIVHNPOKP-UHFFFAOYSA-N	425.531	5.213	50	1	IKGF	
CC1(C)C/C(=C/[C@@H]2CC[C@]3(C)[C@@H](Br)CC[C@@](C)(O)[C@@H]23)CC[C@@H]1Br	145684512	IPTFWOYTNXBMID-NEPVTIBCSA-N	448.283	6.227	50	1	IKGF	
C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C/C1=N\NC(=O)c1cccnc1)C2	198960308	XTBFTBWACHIIEB-CAXRXNNBSA-N	437.584	5.055	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587325491	YDRHDAIUCKXCPD-YZCBWUASSA-N	431.290	6.066	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCCl)(c1ccc(Br)cc1F)CC2=O	587465837	HUEVUTCAJRFLAB-FQEVSTJZSA-N	441.724	5.736	50	1	IKGF	
CC1=C(C#N)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)C[C@@]23NCCc2ccc(F)c(C)c23)N1	962141950	CLMRKTHHNNBDOO-CUBQBAPOSA-N	445.557	5.873	50	1	IKGF	
Cc1ccc(C)c([C@]2([C@H](C)Cl)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1	962949201	CCVYTHZNGUVMQK-GAJHUEQPSA-N	437.933	5.845	50	1	IKGF	
C=C(C)[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C)OO	2356423620	IDHAFXOFXHXZPR-JQQFZSFFSA-N	442.684	7.167	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n([C@H](C)c4ccccc4)c1C)[C@@H](C2)C3=O	587417338	LPFLSPLEBCBBNY-BVRTZSTKSA-N	435.951	5.605	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)([C@H](C#N)c1nc3ccccc3s1)CC2=O	587493783	GQCWSSOUCFJTBM-QRQCRPRQSA-N	426.925	5.205	50	1	IKGF	
Cc1ccccc1-n1c(C)cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587500036	XLZSEDXPJZRSGU-HHHXNRCGSA-N	433.979	6.381	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc(C(C)(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542226	GEYMBNYNKWGEHQ-ISSICYQNSA-N	436.935	6.174	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(CCBr)cc2)N1	587673064	JUSQNIZPEMBCBM-BUXKBTBVSA-N	441.182	5.323	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c(CBr)c2)N1	587713748	CXPILKALXKDITF-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(N=C=O)cc2)N1	587742891	UWCGLAAPIVETBN-IQMFZBJNSA-N	437.312	5.382	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21	587731355	ZCQCQTLOSIDUHB-DDBGAENHSA-N	445.145	5.289	50	1	IKGF	
CC(C)C[C@@H]1C[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356473018	QMPQDXYRILJLLQ-MYTVZRGMSA-N	428.657	6.308	50	1	IKGF	
FC(F)(F)c1ccc(/C=C/CSSC/C=C/c2ccc(C(F)(F)F)cc2)cc1	40405476	AHLDKAAKZSPYNR-ZPUQHVIOSA-N	434.470	7.832	50	1	IKGF	
CCCCC(CCCC)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1cc(C)cc(C)c1	43013344	ZEMUPGAKOJCHBW-UHFFFAOYSA-N	429.004	6.493	50	1	IKGF	
N#CC(/C(O)=N/c1ccccc1)=C1/S/C(=N\Nc2ccccc2)C(=O)N1c1ccccc1	73198954	QIKCRSLVNFVLOG-ZSENBTNTSA-N	439.500	5.215	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]45C[C@@H](O)CC[C@]4(C)[C@]3(CC[C@@]21C)OO5	261523762	SUKPXTNRRMFHTM-OENDBEBLSA-N	432.645	5.567	50	1	IKGF	
CCCCOc1cc2nc([C@@H](Br)C(C)(C)OC)[nH]c2cc1Br	586970585	GRVOUIPSWGHHIH-CQSZACIVSA-N	434.172	5.365	50	1	IKGF	
Cc1cc(F)c2[nH]c(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)nc2c1	587054086	BTCUBUGWUDCWQV-YBEGLDIGSA-N	439.321	6.789	50	1	IKGF	
COc1ccc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2c1	587054137	CNHFZGHFLHHEFH-YBEGLDIGSA-N	437.330	6.350	50	1	IKGF	
COCCNc1ccc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-]	587262121	OPJQWMGEEBYBAR-UHFFFAOYSA-N	438.378	5.854	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc3c(c1)CCCC3)CC2=O	587455798	GFRFENYVFOMGFW-HSZRJFAPSA-N	429.354	5.479	50	1	IKGF	
CC(C)c1ccc([C@@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C(C)C)c1	587497197	LJZPUGWROZAXIT-MYUZEXMDSA-N	425.012	7.300	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2([C@@H](C)Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587686740	DOMXTTPSGBOGHO-DKXJTLLBSA-N	441.772	5.141	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C2CC2)([C@@H](Cl)c2ccccc2F)N1	587725367	CUZXBCSHECZALX-WWGWPZPMSA-N	426.732	5.847	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSC#N)(c2cccc(Cl)c2)N1	587846259	PSUVMEMFZAEJRH-ZMZPIMSZSA-N	425.754	5.234	50	1	IKGF	
CC(C=O)=CCC[C@]1(C)CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@]2(C)C1	2356434190	IEIIKDHLWPMPGV-TZNJLNFYSA-N	440.712	7.658	50	1	IKGF	
CC(C=O)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3	2356722350	DXDOEZOHVKXIBO-SRJQOMICSA-N	436.680	7.642	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@H](O)CC[C@]12C)OO3	136026571	VXOZCESVZIRHCJ-ICSLAFNQSA-N	428.657	6.474	50	1	IKGF	
CC(C)(C)OC(=O)N[C@H](c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)C1CCCC1	587224956	IZYFPBTXUJXSTE-HNNXBMFYSA-N	441.466	6.976	50	1	IKGF	
COc1ccc([C@@]2(CSC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587370889	YNMWSWFPJOENDT-LADGPHEKSA-N	435.476	5.009	50	1	IKGF	
Cc1cc([C@@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1Cc1ccco1	587498121	MAAASWFBZUFKQL-QYBDOPJKSA-N	437.967	6.113	50	1	IKGF	
C[C@@]1([C@H](Br)Cc2c(F)cccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587503366	GOWGACLJVIYHDK-IRLDBZIGSA-N	435.308	5.574	50	1	IKGF	
CC[C@H](Br)[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21	587704260	IDVWOGDZXHZEHV-IDALBHDPSA-N	433.081	5.054	50	1	IKGF	
COc1cc(OC)c2c(-c3ccc(Cl)cc3)c[nH]c2c1C(=O)N/N=C/c1cccs1	653707398	FZGWEEYKIUIQQE-OPEKNORGSA-N	439.924	5.331	50	1	IKGF	
C[C@@H](Br)[C@@]1(c2cc(F)ccc2F)NCCc2cccc(-c3ccccc3)c21	962674471	XSQQIXHMHFOLKM-CMJOXMDJSA-N	428.320	5.805	50	1	IKGF	
CCOC(=O)c1cccc(-c2ccc(/C=C3\C(C)=C(C#N)c4nc(N)c(C#N)c(C)c43)o2)c1	49048074	WMLJXSQVODEMCG-YBFXNURJSA-N	436.471	5.132	50	1	IKGF	
CC(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)Oc1ccc([N+](=O)[O-])cc1	135845249	TWXPOARCCJUPIC-LGPLSSKUSA-N	435.520	5.974	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1ccc(Cl)c(Cl)c1	587544182	NAHZONVRAIJWOZ-RXVVDRJESA-N	435.690	5.795	50	1	IKGF	
CC(C)c1ccc([C@]2(CBr)c3ccsc3CCN2Cc2ccco2)cc1	962708716	JVJATNLYFRGRRK-JOCHJYFZSA-N	430.411	6.161	50	1	IKGF	
C=C(C)[C@H](CCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@H]3C2)O1)OO	2356795894	MPMJBADVWCXEMI-MPRXIOMQSA-N	428.569	5.095	50	1	IKGF	
CC(C)Sc1nc(Nc2cccc(F)c2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	299871727	ZCGHDXWCGBJEHB-IBGZPJMESA-N	441.963	6.190	50	1	IKGF	
N#CSC[C@@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587530806	DYZFVNFNDHKICK-OAQYLSRUSA-N	428.351	5.403	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(Cl)c1CBr	587875528	XBGOROBFIJQCHY-UHFFFAOYSA-N	445.571	5.252	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccc(CNCc4ccco4)cc3)nc2c1	587232348	QJSQYAKFRTZBEX-UHFFFAOYSA-N	429.414	6.770	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](C)(c1oc3ccccc3c1NC(=O)CCl)CC2=O	587462313	XXVOWJPCHHGJNG-QHCPKHFHSA-N	427.884	5.149	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(F)c(Cl)c1)CC2=O	587467420	RPRPHDRKMGMLEW-IBGZPJMESA-N	427.697	5.393	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(Cl)cc2)N1	587671729	AKMPFQDPDMPBAI-BMLIUANNSA-N	447.573	5.414	50	1	IKGF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@@]21C)OO5	257422046	FZOPHVRKJMCTDV-SSSNDIOISA-N	444.656	6.021	50	1	IKGF	endogenous,in-man
Cc1ccc(C)c([C@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587672082	CVGSYQAAUMDSQX-DJJJIMSYSA-N	441.182	5.378	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(CCl)cc2)N1	587687062	YPXRMOZOGBGUCU-CMJOXMDJSA-N	444.775	6.153	50	1	IKGF	
C=CCn1c(C)cc([C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587688302	KYQGTYFOSRCPTG-MPBGBICISA-N	425.773	5.209	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@]23C[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C=C3C=O)N1	587817870	FDLBMAMQSNTVOQ-IDFBSWMKSA-N	446.404	5.751	50	1	IKGF	
Cc1cc(-c2nc(-c3ccc(F)cc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1	1911576504	VKHUYZPARSWSEB-KRLBWHOLSA-N	438.506	5.142	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(Cc3ccco3)c1C)CC2=O	587460612	NYLLKXHNSKSWPY-XMMPIXPASA-N	427.928	5.504	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1cccc(F)c1	587507203	UVQDSHNYMWIGGM-SANMLTNESA-N	437.942	6.212	50	1	IKGF	
COc1ccc(C(=O)C=Cc2ccc(O)cc2)c(O)c1CC=C(C)CC=CC(C)(C)OO	2356570265	CKFGRNGHRQPBSN-UHFFFAOYSA-N	438.520	5.706	50	1	IKGF	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC(=NNC(N)=O)[C@@]21C	2356690873	OKIFINTYHZKNNY-RMQLGXANSA-N	445.648	5.259	50	1	IKGF	
CC(C)(Cl)[C@H](Br)CC[C@@](C)(Cl)[C@H](Br)CBr	73353425	XFBFFDLDUMHHMB-NQMVMOMDSA-N	447.864	5.703	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccc(C(C)(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587496901	APEOJJSBUPUOOE-IVCQMTBJSA-N	441.409	6.507	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587539405	WFSADRWFHXWWCW-BANJIEJESA-N	425.278	5.033	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCl)c1ccc(C2CCCCC2)cc1	587546694	XGCWPUBYWYVNEC-RPLLCQBOSA-N	448.946	6.536	50	1	IKGF	
Cc1cc([C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1C1CC1	587688019	JLPDSOLJAFCKGX-BIBXISHDSA-N	425.773	5.358	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@]([C@@H](C)Br)(C13CC4CC(CC(C4)C1)C3)CC2=O	587456036	JBPXAZAZFAWNBX-BBIQSKCDSA-N	447.413	6.049	50	1	IKGF	
COc1ccc([C@@]2([C@@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)c(OC)c1	587496853	ACIQHLDWMXYVHE-FATZIPQQSA-N	445.353	5.227	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587672103	CWGAYSXOQLMHLY-YJYMSZOUSA-N	441.182	5.378	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2cc(F)cc(F)c2)N1	587732052	MTPVHIURYGOPML-VVVCHXIZSA-N	449.108	5.039	50	1	IKGF	
CCCC[n+]1cccc(CCCCCCCCCCCCCI)c1	84655007	LIDNMGRTBIREPO-UHFFFAOYSA-N	444.465	7.043	50	1	IKGF	
Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3cccs3)C3=C(O)CCCC3=N2)c(C)c1	104010133	MISZLQUIKVMEHW-JOCHJYFZSA-N	449.601	6.006	50	1	IKGF	
O=Cc1cc(Br)cc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c1	586982745	PKIQFBULGMEIGL-UHFFFAOYSA-N	427.192	6.462	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)N1	587739089	TXCTVUWCJDQTCX-FVMDXXJSSA-N	446.254	6.869	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@H](C)Cl)N[C@@H](C)Cc2ccc(F)c(Br)c21	587689475	SURIROHZCAVTGQ-KDKPCJNHSA-N	435.768	5.783	50	1	IKGF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccc(C(C)(C)C)cc1)[C@H](C)Br	963603287	CDNJOHWZLDKFPD-YWTKSJFSSA-N	446.429	5.563	50	1	IKGF	
FC(F)(F)Oc1ccc2c(-c3nc4cc(S(F)(F)(F)(F)F)ccc4[nH]3)n[nH]c2c1	587126716	FXEMHHQGFPTLGO-UHFFFAOYSA-N	444.307	6.662	50	1	IKGF	
C[C@]1(c2ccc(CBr)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587538967	SUPYKFQEZFXQDA-DENIHFKCSA-N	425.278	5.164	50	1	IKGF	
CCn1c(C)cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587324981	BHRXPMJHDXDGAA-VWNXMTODSA-N	427.903	5.463	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1ccc(-c4ccc([N+](=O)[O-])cc4)cc1)[C@@H](C2)C3=O	587418224	SUFGQTZUOQTDOM-RDPSFJRHSA-N	435.863	5.152	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1c(F)ccc(Cl)c1Cl)[C@@H](C2)C3=O	587422428	DGGYJFMFEXJPOZ-YPMLDQLKSA-N	446.099	5.179	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1cc(C)n(-c3ccccc3)c1C)([C@@H](C)Cl)CC2=O	587457706	BJMKQSZQPBTUBE-WXTAPIANSA-N	437.967	6.240	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1csc3ccccc13)CC2=O	587495376	NWYRZIQFZYAGQJ-OAQYLSRUSA-N	431.351	5.815	50	1	IKGF	
COc1ccc([C@]2([C@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587499374	MLBSNTUWZKGUPJ-WHEQGISXSA-N	449.772	5.872	50	1	IKGF	
O=N[C@H](Cl)[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587324775	UMPNVBGYOIIFDA-ILWGZMRPSA-N	446.261	5.770	50	1	IKGF	
Cc1cccc([C@]2([C@@H](C)Br)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587670349	KKISGHULMGMRIS-VPZZIHKRSA-N	441.182	5.458	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587672729	HMVBGIHARMZFBW-DJJJIMSYSA-N	441.182	5.378	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)c(CBr)c2)N1	587713745	CXPILKALXKDITF-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2cc(F)cc(S(F)(F)(F)(F)F)c2)N1	963237323	XLVOKJVBAUPLFP-ZWKOTPCHSA-N	448.388	5.720	50	1	IKGF	
CN(C)c1ccc(/C=C(\C#N)C(=O)Nc2scc(-c3ccc(Cl)cc3)c2C#N)cc1	84615955	BMXGOOQCBOQMIM-GZTJUZNOSA-N	432.936	5.552	50	1	IKGF	
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255194966	AMMKCVYTIVZBCS-XFRWUBLRSA-N	430.673	6.698	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3cnn4cc(Br)cnc34)[nH]c2c1	587008760	NZWHAXKVLXKJIM-UHFFFAOYSA-N	440.195	5.693	50	1	IKGF	
CN[C@@H](c1cccnc1)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587222333	KBOVCDZZVLYONL-LBPRGKRZSA-N	443.239	5.687	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(CCC2CCCC2)N1	587673240	LROCBRUZLQWOKS-KZULUSFZSA-N	433.203	5.683	50	1	IKGF	
COc1cc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCCCl	587684052	JYPITSDKJFWKDD-FKIZINRSSA-N	442.756	5.228	50	1	IKGF	
ClCCC[C@]1(c2cccc(Br)c2)NCCc2cccc(-c3ccccc3)c21	962658179	BZYQJYMHHGGEHE-XMMPIXPASA-N	440.812	6.524	50	1	IKGF	
COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccc(Cl)cc1)[C@@H](C)Br	963060730	WJCAYPXAPKHHKO-LRTDBIEQSA-N	431.761	5.070	50	1	IKGF	
C=CCCC=CC=CCCCCCCCC[C@@H]1CC[C@H]([C@H]2CC[C@H](CC(=O)O)OO2)O1	2356639086	CXCMJRMPCNJUNT-ZGFBMJKBSA-N	434.617	6.687	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](CCCc3ccc(Cl)c(Cl)c3)CO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	38152968	DLSMXLNRJYTDSY-ZRJLSKBESA-N	441.395	6.178	50	1	IKGF	
N#C/C(=C1\S[C@@H](/N=N/c2ccccc2)C(=O)N1c1ccccc1)c1nc2ccccc2[nH]1	73355632	IXZLDDJQVVKYJU-SDKXZALISA-N	436.500	5.645	50	1	IKGF	
COC(=O)c1c([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n(C(C)C)c1C	587496471	DAAGFTQWPNTSMO-RUZDIDTESA-N	443.971	5.451	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1ccc(Br)cc1	587546538	OPCVSIHBYMOEGK-RXVVDRJESA-N	445.696	5.251	50	1	IKGF	
CCc1c(C(=O)CCl)[nH]c(C)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587687008	YLLDWVCLTRCTQN-CFMSYZGJSA-N	441.772	5.006	50	1	IKGF	
Cl[C@@H](Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccc(Br)cc1	96272511	QYAVEZQWLBMXAD-SFHVURJKSA-N	442.748	5.181	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1CCBr	587537476	GCRRSNGESBPXAY-DENIHFKCSA-N	425.278	5.033	50	1	IKGF	
C[C@]1([C@H](Br)c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587538619	QFLIAVUJNCQZMV-BWAGFHJFSA-N	425.278	5.249	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2cccc(F)c2F)N1	587724272	GOYAZEMMEBKXME-HUTHGQBESA-N	449.108	5.039	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSC#N)(c2cccc3ccccc23)N1	587843436	IEOSVYSKZKTBJY-PEBXRYMYSA-N	441.369	5.733	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc(CN2CCC3(CC2)OCCc2sccc23)cc1	1857648930	CTZIANSKJJSKOQ-UHFFFAOYSA-N	425.488	6.470	50	1	IKGF	
CC(C)[C@@H]1C=CC[C@@H]2[C@@H]3[C@](C)(O)CC[C@H](Br)[C@]3(C)CC[C@@]12CBr	2356661579	HCMVLQWBPGWDHY-QTCMIBMWSA-N	448.283	5.941	50	1	IKGF	
Cc1c(C(=O)NN(C(=O)c2ccc(Cl)cc2Cl)C(C)(C)C)ccc2c1C[C@@H](C)O2	103203941	RLESBJMAKGOBRL-GFCCVEGCSA-N	435.351	5.211	50	1	IKGF	
C/C(=C\[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)[C@H](C)C(C)C	119252855	BEFYGZGLHDYVIF-VOKWVYRVSA-N	442.684	6.864	50	1	IKGF	in-man
CC(C)S(=O)(=O)Nc1ccc(-c2nc3cc(S(F)(F)(F)(F)F)ccc3[nH]2)cc1	586951310	WFMBWTVLBLWHPT-UHFFFAOYSA-N	441.447	6.037	50	1	IKGF	
CCN(CC)c1ccc([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497416	CHQOHPVMPBACCN-XMMPIXPASA-N	442.397	5.667	50	1	IKGF	
Cc1cccc(-n2c(C)cc([C@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)c1	587499534	VBEFSWRBKRWBLZ-HHHXNRCGSA-N	433.979	6.381	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@@H](Br)c3ccccc32)N1	587680386	ISXLFIOZHQEKCP-QOJFYFMMSA-N	425.139	5.206	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)([C@@H](Cl)N=O)N1	587689178	QNAURKVVWBSEDU-RSKJOKDDSA-N	432.120	5.351	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2F)([C@@H](C)Br)N1	587731361	ZCQCQTLOSIDUHB-YRUZYCQGSA-N	445.145	5.289	50	1	IKGF	
CC(C)=CCC/C(C)=C\c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587968493	RAEXTCLWKTWTJZ-XFFZJAGNSA-N	445.295	8.133	50	1	IKGF	
C=CCn1c(C)cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587327534	PWDODLXWVLUBSI-NOZRDPDXSA-N	439.914	5.629	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(-c3cccc(C)c3)c1C)CC2=O	587458958	GEVIFNWMYHLFTH-SANMLTNESA-N	437.967	6.160	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(C(F)(F)F)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	14128408	RZVYJPLOSDQGFB-YBVSZUDCSA-N	428.447	5.292	50	1	IKGF	
C[C@@]1(c2csc(C(=O)CCl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587375239	LSZULDQUIARJIG-UNMCSNQZSA-N	430.884	5.289	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2cccc(Cl)c2)N1	587671767	ANNOYOWTSYZNQK-DYZYQPBXSA-N	447.573	5.414	50	1	IKGF	
Cc1cc([C@@]2(CCCCl)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)ccc1F	962693649	GECRMHOIJLLMDV-AZUAARDMSA-N	447.831	5.154	50	1	IKGF	
CSc1cccc(-n2c(C)cc([C@]3(CCl)NCCc4c(C(=O)O)cccc43)c2C)c1	963130575	KAAKVVYAJIIJEE-XMMPIXPASA-N	440.996	5.142	50	1	IKGF	
CN1CCc2c(Br)cccc2[C@]1(CBr)c1cccc(F)c1Cl	963289040	HXMUXLDWHFLIEE-QGZVFWFLSA-N	447.573	5.368	50	1	IKGF	
O=C(O)COc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1Cl	1857553725	IVMYHIMWTMYXSW-UHFFFAOYSA-N	448.943	5.288	50	1	IKGF	
C=C[C@](C)(CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)[C@@H](Br)CC[C@]21C)OC(C)=O	2356798916	SZPUFSNUPLSUGG-IQHZCEOMSA-N	429.439	5.641	50	1	IKGF	
COC(=O)C1=CN(c2ccc(C(C)(C)C)cc2)C(N)=C(C#N)[C@@H]1c1cccc2ccccc12	95568911	BVHJKYCBBKLBII-VWLOTQADSA-N	437.543	5.492	50	3	IKGF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@@]21C	58529172	JHRNDQFGELFISF-OXOMXKFUSA-N	432.645	5.734	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCBr)(c2ccc(F)cc2)N1	587732560	OBNJQMZUDARAKH-VOJFVSQTSA-N	445.145	5.290	50	1	IKGF	
C=C(CC[C@@H](O)c1ccc(-c2ccccc2)cc1)[C@@H]1COC2(OO1)C1CC3CC(C1)CC2C3	43356591	KZCUTMWLVFZDOX-YEKBUNFBSA-N	446.587	6.223	50	1	IKGF	
O=C(Oc1ccccc1P(=O)(c1ccccc1)c1ccccc1)c1ccccc1Cl	68600514	CKQSCKRYAOCFAJ-UHFFFAOYSA-N	432.843	5.199	50	1	IKGF	biogenic
CC(C)(Cl)[C@H](Br)CC[C@](C)(Cl)[C@H](Br)CBr	73353420	XFBFFDLDUMHHMB-MRTMQBJTSA-N	447.864	5.703	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc([C@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1	587048963	KCTNNIIJNDQHBV-UWVGGRQHSA-N	429.241	7.798	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567383	HJMCZSDZXMPEJC-MCVWCKRISA-N	443.268	5.172	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2c[nH]c3nccc(Cl)c23)N1	587684466	KOLHEXZTQHELHI-LZVRBXCZSA-N	443.147	5.135	50	1	IKGF	
CCc1c(C(=O)CCl)[nH]c(C)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587687010	YLLDWVCLTRCTQN-FVINQWEUSA-N	441.772	5.006	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2cnc(CCl)o2)cc1	587883529	NOMPCKWAWIRCHW-UHFFFAOYSA-N	433.722	5.098	50	1	IKGF	
ClCCC[C@@]1(c2cccc(Br)c2)NCCc2cccc(-c3ccccc3)c21	962658178	BZYQJYMHHGGEHE-DEOSSOPVSA-N	440.812	6.524	50	1	IKGF	
Fc1ccc([C@@H](Cl)Cn2ncc3c(Nc4cccc(Br)c4)ncnc32)cc1	96272521	OMCMXLSRAOEDIG-KRWDZBQOSA-N	446.711	5.452	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3ccc(C(=N)N)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587057345	VHBPOTUCFBIJHJ-SXGWCWSVSA-N	449.345	5.625	50	1	IKGF	
CC(C)Cc1ccc([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587501782	YCTHSNXTLIJSMD-DEOSSOPVSA-N	427.382	6.020	50	1	IKGF	
CCCn1c(C)cc([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587687767	HVMAZKFUZOMWKD-YUNKPMOVSA-N	427.789	5.433	50	1	IKGF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356578958	LXIJTUMNXIROPP-WDYPFLHTSA-N	444.656	5.589	50	1	IKGF	
COc1ccc(C(=O)N/N=C(\C)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@@H](c2ccccc2)N3)cc1	13381928	JIUOFWOOWFTSGM-LXPZZBTCSA-N	437.543	5.676	50	1	IKGF	
C[C@H](Cl)[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587325650	ZDPSWWPHMWYYJP-KBOJRLNKSA-N	435.882	5.894	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1c[nH]c4ccccc14)([C@@H](Cl)c1ccccc1)[C@@H](C2)C3=O	587419736	YTQFGRKNASCCTJ-CNVLFFCLSA-N	429.903	5.800	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)ccc1CBr	587566719	AOWSQWYBGIJKTR-RXVVDRJESA-N	429.241	5.129	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)cc(CBr)c1	587570102	KGZGCYFUBSOPOJ-NQIIRXRSSA-N	429.241	5.129	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](Oc3ccc(C(F)(F)F)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43920267	RZVYJPLOSDQGFB-SZMJOESGSA-N	428.447	5.292	50	1	IKGF	
C[C@@H](c1ccc(CBr)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	586974259	UFPYWOBJOGNQHX-VIFPVBQESA-N	439.107	5.280	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1ccc4c(Cl)c(OC)ccc4c1)[C@@H](C2)C3=O	587419079	WQJMWJHNQYOQCO-SBUREZEXSA-N	429.299	5.392	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](C)([C@@H](Br)Cc1ccc(Cl)cc1F)[C@@H](C2)C3=O	587427798	VTQJFOGLWCBJRT-GZRFBZBPSA-N	439.708	5.000	50	1	IKGF	
C[C@](Cl)(C=CBr)[C@H](Cl)C=CC(=CCl)[C@H](Cl)Br	2356316792	PERWYURFZFYUDN-UTLUCORTSA-N	431.810	6.139	50	1	IKGF	
CO/C(O)=C1\C(CSc2ccccc2)=NC(C)=C(C#N)[C@H]1c1ccccc1C(F)(F)F	34802435	SZKIVCRSZZZYSV-SQYHMDOVSA-N	444.478	6.249	50	1	IKGF	
Cl[P@@]1(N2CCCC2)=NP(N2CC2)(N2CC2)=N[P@@](Cl)(N2CCCC2)=N1	49938550	NZNQHWIVBJRARW-GOTSBHOMSA-N	430.201	5.139	50	1	IKGF	
CCC[C@@H](Cc1ccccc1)O[C@@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3	53299070	JYLRYHCRMICLFX-OOYWRFRRSA-N	430.585	5.622	50	1	IKGF	
CCCC[C@H]1C(=O)O[C@H]2O[C@]3(CCCCc4ccccc4)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3	195239927	VYYHWSPQTXJHED-HUYZQSHGSA-N	442.596	5.958	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@]2(C[C@@H](Br)c3ccccc32)[C@@H]1c1ccc(F)cc1	587324528	QYOXTXYVYVYBSE-LSWJPFSZSA-N	439.280	5.625	50	1	IKGF	
CC[C@H](C)c1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587325076	BXBJWGNEEGZSGZ-YIOXSFGVSA-N	438.926	6.538	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(-c3cccc(F)c3)c1C)CC2=O	587465904	IJYKJTVYEIPNFY-RUZDIDTESA-N	441.930	5.991	50	1	IKGF	
CC(=O)N[C@@H](C)CCc1ccc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497641	JNNOSVNLKOVMIC-QLXKLKPCSA-N	439.983	5.122	50	1	IKGF	
COc1ccc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCCCCl	587682150	BLDUKUUXMJHEGS-ODXCJYRJSA-N	442.756	5.228	50	1	IKGF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CCCCCl)(c2ccc(OC)c(OC)c2)N1	962963786	ZWBSCVRHJGPXJR-IQGLISFBSA-N	426.988	5.762	50	1	IKGF	
C[C@@H](c1ccccc1)N(Cc1ccccc1)C1=NC[C@H](CI)S1	82052507	OQRQOBQUVFYBAT-YJBOKZPZSA-N	436.362	5.156	50	1	IKGF	
O=C1C[C@](CBr)(c2ccc(Cl)c(Cl)c2)Oc2c1ccc1c2CCCC1	587501778	XVGBIGUXLCNAAL-FQEVSTJZSA-N	440.164	6.128	50	1	IKGF	
O=C1C[C@](CBr)(c2cccc(OC(F)F)c2)Oc2c1ccc1c2CCCC1	587504685	JTVYQDWYFHIQQC-NRFANRHFSA-N	437.280	5.422	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(C(Cl)Cl)N1	587685624	AHEKNSVNESYUMS-VVVCHXIZSA-N	437.567	5.823	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCBr)(c2ccc(F)cc2)N1	587732555	OBNJQMZUDARAKH-ADLMAVQZSA-N	445.145	5.290	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C=C[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@@]21C)OO5	2356439802	CUXYDAJPLBLWQO-ZWMJLZTPSA-N	442.640	5.509	50	1	IKGF	
CCOP(=O)(OCC)C1=C(c2ccccc2)OC(N)=C(C#N)[C@@H]1c1ccc(Cl)cc1	1659726	AHXKVYQNQSJMHL-IBGZPJMESA-N	444.855	5.783	50	1	IKGF	
C/C(=C\[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@H](O)CC[C@]12C)OO3)[C@@H](C)C(C)C	118936917	BEFYGZGLHDYVIF-NZCHIWHISA-N	442.684	6.864	50	1	IKGF	endogenous,in-man
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	136026520	VXOZCESVZIRHCJ-GKOVLFMNSA-N	428.657	6.474	50	1	IKGF	
CC[C@H]1O[C@@H]([C@H](O)C/C=C\C#C[Si](C)(C)C)C/C=C/C[C@H]1O[Si](C)(C)C(C)(C)C	195479617	AEAYTIFDAAZKPN-XQAQQBPISA-N	436.785	6.079	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@]21C	195521720	JHRNDQFGELFISF-XPQOJYAKSA-N	432.645	5.734	50	1	IKGF	
CC(C)(C)OC(=O)N1CSC[C@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587041016	SQAUEUQCAXHDGG-LBPRGKRZSA-N	431.452	6.203	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(CCC2CCCC2)[C@@H]1c1ccc(F)cc1	587322142	LMJQLQYGKDQPGI-GGAORHGYSA-N	447.344	5.994	50	1	IKGF	
C[C@H](Br)[C@@]1(c2cccc(F)c2)c2cccc(F)c2CCN1[C@H]1CCSC1	962696376	DQEGDEZVAHJSFK-XXHMAFKTSA-N	438.381	5.355	50	1	IKGF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCCCl)c1cc(F)ccc1O	963196785	RCZGTWFSRYXLNU-AOYPEHQESA-N	434.942	5.917	50	1	IKGF	
CC(C)OC(=O)c1cnc2c(cnn2C[C@H](Cl)c2ccccc2)c1NCc1ccccc1	13675513	NNKDBZVVMRFHBA-QFIPXVFZSA-N	448.954	5.589	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1C1CC1	587327769	RJNISHDZPXHUBW-ILBGXUMGSA-N	439.914	5.778	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2cccc(F)c2F)N1	587726739	ZJLKNARFAOEVNL-XYZCENFISA-N	449.108	5.039	50	1	IKGF	
Cc1c(C)c2c(c(Cc3noc(CCCC[C@@H]4CCSS4)n3)c1O)CCC(C)(C)O2	45385620	GJMRMHWLQMRJRD-MRXNPFEDSA-N	448.654	5.953	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329668	FCENQOUUTPUWOG-SSALJHAZSA-N	432.825	5.691	50	1	IKGF	
O=C(Cl)c1ccc2c(c1)[C@@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O	587494867	AIINHAZXZVQGSL-HHHXNRCGSA-N	442.898	5.398	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(S(F)(F)(F)(F)F)c1	587566755	AJOWJUZXNHKDEE-PXNSSMCTSA-N	444.377	6.753	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2c(F)cccc2F)N1	587722127	QYPNSNWHBNIVGA-XYZCENFISA-N	449.108	5.039	50	1	IKGF	
CC(C=O)=CCC[C@]1(C)CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@@]3(C)CC[C@@]2(C)C1	2356434187	IEIIKDHLWPMPGV-BHRHDZAYSA-N	440.712	7.658	50	1	IKGF	
[C-]#[N+][C@@H](c1ccc(C#Cc2cc(Cl)ccc2OC)cc1)S(=O)(=O)c1ccc(C)cc1	587917917	WEJKBFBMEAULLZ-XMMPIXPASA-N	435.932	5.449	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1	2356397544	DFTUPAXJLNIGJB-HRHHFINDSA-N	448.647	6.904	50	1	IKGF	
Cc1ccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)o1	587324134	WGTRSYNVTOLDFP-FPOVZHCZSA-N	431.257	5.082	50	1	IKGF	
C[C@@]1(c2csc(C(=O)CCl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587375234	LSZULDQUIARJIG-IRLDBZIGSA-N	430.884	5.289	50	1	IKGF	
O=C1c2ccccc2[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(CCl)ccc21	587500001	XFQDMJAUSYOCIK-MHZLTWQESA-N	428.915	5.758	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2cccc(Cl)c2)N1	587671768	ANNOYOWTSYZNQK-QGHHPUGFSA-N	447.573	5.414	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F	587725484	QKEVAPHJSTZPLN-ADLMAVQZSA-N	445.145	5.208	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3cc4cn[nH]c4cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587055831	NJGUECWDXSEXIG-CHHVJCJISA-N	447.329	6.218	50	1	IKGF	
C[C@@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)cc2N1	587125670	SLJYRNOJSAHONX-JMCQJSRRSA-N	447.355	6.391	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cc(C)c(OC)cc1C)CC2=O	587455892	HMABFPKCANLDPS-JOCHJYFZSA-N	433.342	5.226	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1ccc(NC(C)=O)c(SC)c1)CC2=O	587489535	CSGMXUJKPXRYAA-QFIPXVFZSA-N	433.957	5.125	50	1	IKGF	
COc1ccc([C@]2([C@@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587499803	PFUZHNSPACVIDI-QKFKETGDSA-N	445.353	5.227	50	1	IKGF	
Cc1cccc([C@]2([C@@H](C)Br)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587670347	KKISGHULMGMRIS-QUJCMNEKSA-N	441.182	5.458	50	1	IKGF	
CC(C)[C@@H]1[C@H](Br)[C@H]2C[C@@H]3[C@@H]4[C@](C)(O)CC[C@@H](Br)[C@]4(C)CC[C@@]13C2	2356531535	CEVNGDRWSBSPJM-UIELHBJYSA-N	448.283	5.773	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3cc4cn[nH]c4cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587055832	NJGUECWDXSEXIG-VIZOYTHASA-N	447.329	6.218	50	1	IKGF	
N#Cc1cc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)ccc1O	587188653	SMPREGKDRZWBFX-UHFFFAOYSA-N	440.191	6.227	50	1	IKGF	
Cc1cc(C)c([C@]2([C@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1C	587322669	HYDWGWRSKLAIHU-NLRIEGLYSA-N	438.926	6.338	50	1	IKGF	
COc1ccc([C@H](Cl)[C@]2(c3ccc(OC)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587373481	QYWCNBXVNXODMZ-LOSJGSFVSA-N	437.923	5.435	50	1	IKGF	
COc1cncc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c12	587055797	MVOUYVBGHGHJFO-NVNXTCNLSA-N	438.318	5.745	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@@]1(C(=O)Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587324525	QXGPPQCGHSSSJA-RCZVLFRGSA-N	449.865	5.341	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)c(OC)c1)([C@@H](C)Br)CC2=O	587456267	LVJWJXJMEHGCSZ-MCMMXHMISA-N	449.341	5.006	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc(Cl)c(Cl)c2)N1	587686445	CRQWILQVZGHJQH-VVVCHXIZSA-N	437.567	5.912	50	1	IKGF	
Cc1cc(C)cc(NC(=O)NNc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1	58502115	NRNUITCNSPTKNY-UHFFFAOYSA-N	442.363	6.038	50	1	IKGF	
COc1ccccc1NC(=O)NNc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	58506641	CEBDBGGTLBLCBP-UHFFFAOYSA-N	444.335	5.430	50	1	IKGF	
CCc1ccc(C(=O)N(SOCCF)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1	103214434	QGXPAZXRWVGSKE-UHFFFAOYSA-N	446.588	5.713	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C)c1F	587333218	MPFSWDMSANFOSX-XUZZJYLKSA-N	428.862	5.780	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccsc1CC[C@@H]2Br	587616938	HOXYJJYPIUELSE-BBTUJRGHSA-N	443.318	5.021	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCCl)(c2ccc(C(C)(C)C)cc2)N1	587684072	KFWPHWFVFAXRCJ-FPTDNZKUSA-N	438.812	6.292	50	1	IKGF	
COc1ccc([C@@]2(CCCCl)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587684583	LDMUIPQUFXGZPI-ZUOKHONESA-N	426.757	5.394	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCCCl)(c2cc(F)ccc2O)N1	587728857	FZDZKHKERAUOSA-JEOXALJRSA-N	430.720	5.230	50	1	IKGF	
Clc1cc(Cl)cc(/C=C/CSSC/C=C/c2cc(Cl)cc(Cl)c2)c1	473121711	QXDMBSZJQDDRQI-ZPUQHVIOSA-N	436.256	8.408	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3cnn4cccc(Br)c34)[nH]c2c1	587006873	RUNZTUSKXINPLP-UHFFFAOYSA-N	439.207	6.298	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587325490	YDRHDAIUCKXCPD-VKCVVMHYSA-N	431.290	6.066	50	1	IKGF	
C[C@@H]1CC(Br)=C2C[C@H](Cl)C=C[C@@H](C=C=CBr)O[C@H](C)[C@H]1O2	2356403850	WBFNLWIUNUWBSX-LOZGZRCWSA-N	438.587	5.423	50	1	IKGF	
O=C(CCl)N[C@H](Cc1ccccc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587101488	HHIDJIZCJDTXRW-JOCHJYFZSA-N	426.903	5.085	50	1	IKGF	
CC[C@H](Br)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587537381	DNVVVQHBFQBORI-SXWKCWPCSA-N	439.305	5.423	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1cccc(Cl)c1	587538769	RPTVLKUHLXOMJA-NQIIRXRSSA-N	445.696	5.298	50	1	IKGF	
O=C=Nc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587574745	YEHWMRSYASVHTI-RPLLCQBOSA-N	435.435	5.265	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(CBr)cc2F)N1	587724437	HZRKKLRLOVRUCH-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
CC(C)[C@@H](C)/C=C\[C@H](C)[C@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@@]21C)OO4	255210940	FWPYIYVSYQRISA-YEFQARGFSA-N	426.641	6.394	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCCCl)(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1	587334432	MKLPJKSFLQMVCV-LADGPHEKSA-N	428.862	5.944	50	1	IKGF	
Cc1ccccc1[C@@]1(CBr)N[C@H](C)Cc2cc(Br)c(F)cc21	587674172	UENPSHANAKRUSN-KZULUSFZSA-N	427.155	5.069	50	1	IKGF	
CCCCCc1ccc([C@]2(CBr)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587414749	XAGHIDZBXJBDGQ-XXBNENTESA-N	429.354	5.466	50	1	IKGF	
C[C@]1([C@@H](Br)Cc2c(F)cccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587503368	GOWGACLJVIYHDK-RBBKRZOGSA-N	435.308	5.574	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(c1ccc(CBr)cc1)C(F)(F)F	963226054	GJXUMXLPZGDHHD-FOIQADDNSA-N	426.320	6.044	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@H](O)C[C@@]34C=C[C@@]12OO4	2356510643	GRGWPUZWMHKISD-IHUCNZLSSA-N	428.657	6.474	50	1	IKGF	
C/C(C=O)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C(=O)O	138499055	HJBGYTGFYJLBGT-KEFRQDFBSA-N	444.615	7.729	50	1	IKGF	
CC(C)(N)CCOc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1	138872894	QWVBVFGIJHNGTP-UHFFFAOYSA-N	441.612	5.678	50	1	IKGF	
COc1cccc(OC)c1[C@@H]1C[C@H](Cl)C(=O)N1Cc1ccc2oc3ccccc3c2c1	223037128	XDMPGWJRNRIXEC-OALUTQOASA-N	435.907	5.684	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCCl)(c2ccc(F)cc2F)[C@H]1c1ccc(F)cc1	587332380	LFQPACYXBATPSR-GMAHTHKFSA-N	432.825	5.693	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2cc(C(=O)Cl)ccc21	587459703	PBXMBRUAKUBIDW-SANMLTNESA-N	446.886	5.177	50	1	IKGF	
C=CCn1c(C)cc([C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587688301	KYQGTYFOSRCPTG-FKIZINRSSA-N	425.773	5.209	50	1	IKGF	
FC(F)(F)c1cccc2c1[C@@H](CCCCCCBr)NCC21CCOCC1	962949810	DCESAFJXIKCCOK-QGZVFWFLSA-N	434.340	5.743	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(c2ccc(F)c(Cl)c2)[C@H]1c1ccc(F)cc1	587334001	OTRWTOQSLZYODB-UNMCSNQZSA-N	435.253	5.817	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(-c3ccc(F)c(Cl)c3)c1C)O2	587382632	STOPLURDRPYOJM-QHCPKHFHSA-N	447.337	5.877	50	1	IKGF	
COc1ccccc1/C=C/C(=O)/C=C/c1ccc(OCCCBr)c(OC)c1	653761915	RXASBGBTIXIDOM-TXSAMIJNSA-N	431.326	5.163	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@@]21C)OO5	2356442272	VXKGRYVCJKAYFC-SSSNDIOISA-N	442.640	5.797	50	1	IKGF	
C[C@](Cl)(C=C[C@@H](Br)[C@@](C)(Cl)C=CBr)CBr	2356681775	GLSFBAAWNMTDGV-UTLUCORTSA-N	443.832	5.605	50	1	IKGF	
O=C(N/N=C/c1cccc(OCc2cccc(C(F)(F)F)c2)c1)c1ccc(O)c(Cl)c1	29126444	RMRAPHQWSNJEQR-KKMKTNMSSA-N	448.828	5.407	50	1	IKGF	
C[C@]1(c2ccc(-c3ccccc3)cc2)CC(c2ccc(-c3ccccc3)cc2)=CC(N)=C1C#N	40789592	WVBRJUMTSQDDTF-JGCGQSQUSA-N	438.574	7.502	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)CCC1CCCC1	587537101	AOVOFFCYVMHPPI-DENIHFKCSA-N	431.326	5.458	50	1	IKGF	
CSc1cc([C@@]2(CCl)c3ccsc3CCN2Cc2ccco2)ccc1NC(C)=O	962713852	WYKWSQUMCVOWLR-QFIPXVFZSA-N	447.025	5.562	50	1	IKGF	
CC(C)C[C@@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356473017	QMPQDXYRILJLLQ-DBHNRNJMSA-N	428.657	6.308	50	1	IKGF	
C[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587114575	UPFHWOICBZGQOV-JTQLQIEISA-N	430.364	7.585	50	1	IKGF	
Cc1ccc([C@]2([C@@H](C)Br)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587672239	YNGHSKZASMTNIK-VPZZIHKRSA-N	441.182	5.458	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(CCBr)cc2)N1	587673065	JUSQNIZPEMBCBM-CWTRNNRKSA-N	441.182	5.323	50	1	IKGF	
O=C(c1ccccc1)N(N=C1C(Cl)=C(Cl)C(Cl)=C1Cl)C(=O)c1ccccc1	1772602219	PLNZUIPXJXWALY-UHFFFAOYSA-N	440.113	5.717	50	1	IKGF	
CC(C=C[C@@H](Cl)[C@@](C)(Cl)C=CBr)=C(Br)Br	2356564971	KFRMUOXPJSGGJS-SCZZXKLOSA-N	441.816	6.077	50	1	IKGF	
C=CCC/C=C\C=C/CCCCCCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](CC(=O)OC)OO2)O1	44431054	XVXOSBAUCJDCHC-SIBNXUPISA-N	448.644	6.776	50	1	IKGF	
C[C@H](c1ccccc1)N(Cc1ccccc1)C1=NC[C@@H](CI)S1	82052512	OQRQOBQUVFYBAT-CRAIPNDOSA-N	436.362	5.156	50	1	IKGF	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1cc2ccccc2nc1Oc1ccccc1	98082169	KUZWOTXQXVSDBM-QHCPKHFHSA-N	437.499	5.478	50	1	IKGF	
C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255263966	RYHMCEZDZZBPAQ-CDYUOMGPSA-N	440.712	7.204	50	1	IKGF	
Nc1cc(Br)ccc1[C@@]1(CCCl)CC(=O)c2ccc3c(c2O1)CCCC3	587504156	PSJBFNHWCLAYKD-OAQYLSRUSA-N	434.761	5.400	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCCCl)c1ccc(Cl)s1	587610007	BBVXQYKAYZLKJD-NQIIRXRSSA-N	435.328	5.983	50	1	IKGF	
COc1ccc2[nH]cc([C@]3(CCl)c4cccc(F)c4CCN3[C@H]3CCSC3)c2c1	962698754	JMTLIHLIWAKUSG-WNSKOXEYSA-N	430.976	5.162	50	1	IKGF	
Cc1ccc([C@@]2(CCCCl)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1	963183072	SFDXNMSCNNTAHH-OXJNMPFZSA-N	446.296	5.529	50	1	IKGF	
CC(C)=CC[C@@]12C[C@H]3C(C)(C)[C@H](C(C)(C)OO)C[C@]3(C1=O)C(O)=C(C(=O)CC(C)C)C2=O	1642676460	GOGMYHGTRMFCPF-CKBSVJSLSA-N	446.584	5.229	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@]21C	195307678	JHRNDQFGELFISF-DSEWSHAHSA-N	432.645	5.734	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1c(F)ccc(Cl)c1Cl)O2	587380518	AHEHZTFZPCTQLO-QGZVFWFLSA-N	433.104	5.279	50	1	IKGF	
N#C[C@H](c1nc(-c2ccccc2)cs1)[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587536351	VDWACWDPIAPZTA-CJFMBICVSA-N	448.975	5.939	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1ccccc1Cl	587538316	PAYQGSKSOCVCCN-NQIIRXRSSA-N	445.696	5.298	50	1	IKGF	
Cc1cc([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1C1CC1	587689165	QIMKHAOSHKJVNC-YBTHPKLGSA-N	425.773	5.358	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)ccc1N=C=S	587891847	QCYHOXRXUIVHAO-UHFFFAOYSA-N	443.277	5.457	50	1	IKGF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)C1	587968819	GEOQEHSHZFLADM-NXEZZACHSA-N	447.311	7.913	50	1	IKGF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@](CCl)(c2c(-c3ccccc3)[nH]c3ccccc23)N1	962904975	XVSYMHGVSZTKLK-OFVILXPXSA-N	434.898	5.055	50	1	IKGF	
C[C@@H]1CC[C@H]2C(COCc3ccccc3)=C(C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	103186132	KJFLXSMMBMBJOK-VGWZZGAZSA-N	440.458	5.265	50	1	IKGF	
Nc1ncc(-c2ccc(S(F)(F)(F)(F)F)cc2)nc1-c1ccc2c(c1)CCNC2=O	202070734	VJACCTVMICOLQN-UHFFFAOYSA-N	442.413	5.336	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2cc(Br)cc(C(=O)O)c2[nH]1	586972785	BLPSUQFOJJVIAL-SECBINFHSA-N	438.119	5.070	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2cc(Br)c(F)c(F)c2[nH]1	586973383	JITRRRDLFVLQEI-MRVPVSSYSA-N	430.090	5.650	50	1	IKGF	
Nc1cc(F)c(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)cc1N	587137021	OWKZSHREYUYOFH-UHFFFAOYSA-N	447.202	5.953	50	1	IKGF	
CC(C)(C)C(=O)NCc1ccc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)s1	587530126	CVUUMAZBZZGBHS-XMMPIXPASA-N	446.012	5.389	50	1	IKGF	
C[C@@H]1CC[C@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)[C@@H](Br)C1	962949715	CUSGMJXVVQWBGC-AZOIQLNYSA-N	432.324	5.136	50	1	IKGF	
Cc1ccc([C@]2(CCCCl)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1	963183076	SFDXNMSCNNTAHH-UZLBHIALSA-N	446.296	5.529	50	1	IKGF	
N#Cc1cccc(NC(=O)NNc2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)c1	58506576	YWGIHDQCVLCKIZ-UHFFFAOYSA-N	439.319	5.293	50	1	IKGF	
CNC(=O)N(N=Nc1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N	253714172	YWTRWASEJOOKRU-UHFFFAOYSA-N	440.307	5.312	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc3ccccc3c1)CC2=O	587457258	XBKPBLQSAINBDA-QHCPKHFHSA-N	425.322	5.754	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCCCCCCCC[C@@H]2Cl)N1	587701392	BERNZJHUGUPQRM-FYINFDKHSA-N	430.833	6.840	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356746225	DPGGKQMEXXPPJG-JMDHTSMZSA-N	430.673	6.698	50	1	IKGF	
CCCC(=O)Nc1ccc([C@@]2([C@H](C)Cl)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587460188	RXVRQGOIKAMMGU-OWJWWREXSA-N	429.944	5.571	50	1	IKGF	
CCCCCc1ccc([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587500143	QUEFCPBUOMEWQW-VWLOTQADSA-N	441.409	6.554	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587545384	RDMOFPTUKBWSLY-SLXPHNIWSA-N	439.895	5.024	50	1	IKGF	
COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC(=NNC(N)=O)[C@]12C	2356690871	OKIFINTYHZKNNY-JTEUFEROSA-N	445.648	5.259	50	1	IKGF	
CC(=O)N[C@H](CCCC#CCC(Cl)Cl)CCCC#CCC(Cl)(Cl)Cl	49867149	PHCUUSBWIFRVFM-OAHLLOKOSA-N	433.634	5.793	50	1	IKGF	biogenic
FS(F)(F)(F)(F)c1ccc2[nH]c(-c3c(-n4cccc4)sc4c3CCC4)nc2c1	587033046	PXABGFZEIFKRPB-UHFFFAOYSA-N	431.455	7.228	50	1	IKGF	
O=C1C[C@@](c2ccccc2)(c2cccc(CBr)c2)Oc2c1ccc1c2CCCC1	587497091	BVUJELCYZQRGIQ-AREMUKBSSA-N	447.372	6.369	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCBr)(c2ccc(F)cc2)N1	587734255	UTDPXYVWARLDLQ-VOJFVSQTSA-N	445.145	5.290	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1NC(=O)[C@@H](C)Cl	587899645	DXBOJRWTGGHLLN-LLVKDONJSA-N	427.125	5.077	50	1	IKGF	
COc1cccc(Cc2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c1	587931302	NFGDOHVCFKVQFS-UHFFFAOYSA-N	443.235	6.582	50	1	IKGF	
CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3c[nH]c4nccc-4c3n2C2CCCCC2)cc1	1857638413	OFKJUEOXPSJCGU-UHFFFAOYSA-N	438.535	5.032	50	1	IKGF	
O=C(NNc1ncnc2sc3c(c12)CCCC3)Nc1ccc(Cl)c(C(F)(F)F)c1	1857765747	ICGLUMFXIQQORK-UHFFFAOYSA-N	441.866	5.391	50	1	IKGF	
N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2[C@H]1c1ccccc1Cl	1911571947	IFCALUVAKQOFRZ-NRFANRHFSA-N	442.858	5.037	50	1	IKGF	
CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C\C=C(\C)C=O	13397693	SPBPMWXNKPPVSX-UDWGQJIFSA-N	432.648	7.549	50	1	IKGF	endogenous,in-man
C[C@H](Br)[C@@]1(c2c(F)cc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587503331	GJFVZEHRNNTJSD-WIUDPPPLSA-N	439.271	5.627	50	1	IKGF	
COc1ccc([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCCCCl	587687274	ZMWSWMPHWRNEAV-FKIZINRSSA-N	442.756	5.228	50	1	IKGF	
Cc1c(C)c(C)c([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1C	587688945	OJMGDPNTDSVKKD-XFNZEKPQSA-N	438.812	6.147	50	1	IKGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356555464	WQGJXPXTLGQILL-NJSVPGIHSA-N	440.712	7.348	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1	586974258	UFPYWOBJOGNQHX-SECBINFHSA-N	439.107	5.280	50	1	IKGF	
CCO/C(O)=C1\C(CSc2ccccc2)=NC(C)=C(C#N)[C@H]1c1cccc([N+](=O)[O-])c1	34802474	HIDOOLYHDGLPAN-FBNDGMMSSA-N	435.505	5.529	50	1	IKGF	
C[C@H](c1ccccc1)N(Cc1ccccc1)C1=NC[C@H](CI)S1	82052509	OQRQOBQUVFYBAT-QAPCUYQASA-N	436.362	5.156	50	1	IKGF	
COc1nccc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c12	587054583	GOLFGOCTEITHEW-XNTDXEJSSA-N	438.318	5.745	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2ccsc2)[C@@H]1c1ccc(F)cc1	587372834	GLQOYJJFEQZTKA-QUCCMNQESA-N	433.298	5.242	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2c(F)cccc2F)N1	587722124	QYPNSNWHBNIVGA-HUTHGQBESA-N	449.108	5.039	50	1	IKGF	
Cc1cccc2[nH]cc([C@]3(CCl)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c12	587329582	YNDSBNRAUDRDFG-ZCYQVOJMSA-N	435.882	5.814	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(-c3ccc4c(c3)CCC4)c1C)O2	587374211	VDLWHEMLDVKLFS-SANMLTNESA-N	434.967	5.573	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1c[nH]c4ccccc14)([C@H](Cl)c1ccccc1)[C@@H](C2)C3=O	587419738	YTQFGRKNASCCTJ-YZYNAAERSA-N	429.903	5.800	50	1	IKGF	
CC(=O)OCC(C#N)=C1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	2356708080	CUKPLNYPAQNVRZ-VAQBQKGASA-N	427.585	5.344	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(Br)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	101663195	UCRQHPZUGQHAGT-DLJUDYGDSA-N	439.346	5.036	50	1	IKGF	
CC(C)[Si](O[C@H](C)C[C@@H](O)C(F)(F)C(=O)c1ccc2c(c1)OCO2)(C(C)C)C(C)C	170183150	SRDKTVQFVYGSMJ-OXQOHEQNSA-N	444.591	5.565	50	1	IKGF	
CC(C)[C@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255211499	FYNMKNFAKCHMLL-RHVLYPQSSA-N	442.684	6.554	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc([C@@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1	587077614	UUDBYLAQJSOPRP-KRWDZBQOSA-N	437.865	7.211	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1cc(Cl)ccc1Cl)[C@@H](C2)C3=O	587412371	AXGXODBSAVKFAF-UGSOOPFHSA-N	428.109	5.040	50	1	IKGF	
Cc1ccc([C@H](Cl)[C@@]2(c3ccc(C)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499957	WXYFUZVKZWVBPV-NSOVKSMOSA-N	430.975	7.023	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)ccc1CBr	587566717	AOWSQWYBGIJKTR-NQIIRXRSSA-N	429.241	5.129	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CSC#N)(c2ccc(Cl)cc2)N1	587842309	DPAOGBRGWXBMGL-VOJFVSQTSA-N	425.754	5.234	50	1	IKGF	
COc1cc(C)ccc1-c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587925051	JKEPLGAOKCUKEA-UHFFFAOYSA-N	443.235	6.967	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34CC[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	2356693261	DZFYGGVWPAFWGC-FRNLCTNWSA-N	428.657	6.618	50	1	IKGF	
Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)N/N=C\c3ccccc3)c12	28640929	WHXUZVUFWBLTLA-VEILYXNESA-N	431.499	5.160	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(/C)C/C=C/C(C)C)O3)O[C@@H]2C=C1C	238788694	FCLKORKHENJDLC-OQSWYOHJSA-N	440.580	5.389	50	1	IKGF	
C[C@@]1(c2ccc(CCBr)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587539870	YFYJTWPGNOCLHF-OFNKIYASSA-N	439.305	5.207	50	1	IKGF	
FC(F)(F)c1cc(C(F)(F)F)c2c(CC3CCCC3)c(CBr)[nH]c2c1	587625080	ANUSWAJUEIDERS-UHFFFAOYSA-N	428.214	6.833	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(CCBr)cc2)N1	587673957	RYBDHLUZNULPJD-BLVKFPJESA-N	441.182	5.323	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C)OO4	255274302	VXOZCESVZIRHCJ-DIAOATBISA-N	428.657	6.474	50	1	IKGF	
Cc1cc(C)c(C)c([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587330047	ZZECPNNXNCQVSE-AOYPEHQESA-N	438.926	6.258	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2CCBr)N1	587673037	JUONRRPIEQTPQN-ADLMAVQZSA-N	427.155	5.149	50	1	IKGF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CCCCCl)(c2ccccc2C(F)(F)F)N1	962947654	JVXKEQKFXQYBLP-QMHKHESXSA-N	434.933	6.764	50	1	IKGF	
CC[C@@H](c1ccccc1)[C@@]1(c2ccc(OCCCl)cc2)NCCc2c(C(=O)O)cccc21	963119437	FBQJEIHPWSLESU-RPLLCQBOSA-N	449.978	5.586	50	1	IKGF	
CCCc1ccc(-c2cc(C(=O)N/N=C\c3ccc([N+](=O)[O-])o3)c3ccccc3n2)cc1	15985859	XDFLMQUBJVLWBF-MYYYXRDXSA-N	428.448	5.119	50	1	IKGF	
CC1=C[C@@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O	38513544	SPBPMWXNKPPVSX-XXRPEJFVSA-N	432.648	7.549	50	1	IKGF	biogenic,in-vitro
C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1	85673666	DFTUPAXJLNIGJB-VYISTOSOSA-N	448.647	6.904	50	1	IKGF	in-man
COc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(OC)c1	587327741	REQOZWYNVVZHRS-UPVQGACJSA-N	442.870	5.042	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1c(-c4ccccc4)n(C)c4ccccc14)[C@@H](C2)C3=O	587423128	SFJYJFDRZKHMPK-CCLHPLFOSA-N	443.930	5.736	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)([C@@H]2Cc3ccccc32)N1	587674324	WALJHDPGXIJTHV-PRIMNGNOSA-N	439.166	5.053	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCCCCCCCC[C@@H]2Cl)N1	587701394	BERNZJHUGUPQRM-YWMUFLPLSA-N	430.833	6.840	50	1	IKGF	
C=C(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356350187	WRFNXVHFZSBHOY-BQNMHKNFSA-N	428.657	6.618	50	1	IKGF	
C=C(c1cccc2ccccc12)C1CCC2(CC1)CO[C@H](Nc1ccc(OC)cc1)OO2	64453630	HGEZICLQANAWEJ-QPVOUHOYSA-N	431.532	6.165	50	1	IKGF	
COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1C/C=C(\C)C/C=C/C(C)(C)OO	141751733	CKFGRNGHRQPBSN-GEWJMQMNSA-N	438.520	5.706	50	1	IKGF	
CC1(C)OC(=O)C[C@@H]1c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	586908169	JGICFXZABYRIQH-SSDOTTSWSA-N	435.212	5.792	50	1	IKGF	
CCS(=O)(=O)c1cccc(Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c1	586921051	BHPJLOFCUGUTGU-UHFFFAOYSA-N	426.432	5.605	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)([C@@H](Cl)c1ccc(C)cc1)CC2=O	587460625	UXKJQRXFXBMDOP-SVBPBHIXSA-N	434.963	6.802	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCCl)(c2ccc(C(C)(C)C)cc2)N1	587683528	HOFSEDHAPHIHMG-FPTDNZKUSA-N	438.812	6.292	50	1	IKGF	
C=C(Cl)[C@@](Cl)(CBr)CC[C@H](Br)C(C)(C)Br	1640613	IMLDFYLIYLKGGB-WPRPVWTQSA-N	445.848	5.829	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)cc1Cl)(C(Cl)Cl)CC2=O	587460557	UDWJLEIZWFQSAQ-IBGZPJMESA-N	434.146	6.316	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](C)([C@H](Br)Cc1ccc(F)cc1F)CC2=O	587465142	BEGSQXPMTZUDBB-TZIWHRDSSA-N	439.296	5.353	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)C1CCCCCC1	587537977	MDMFFOUVPLEVAV-SIKLNZKXSA-N	431.326	5.458	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc(Cl)cc2Cl)N1	587685604	AFNSNQRHRRSDQF-HUTHGQBESA-N	437.567	5.912	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSC#N)(c2ccc(Cl)cc2)N1	587842302	DPAOGBRGWXBMGL-ADLMAVQZSA-N	425.754	5.234	50	1	IKGF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@]21c2ccccc2CCC[C@H]1Br	962713305	QXMMWKNRBUZKCW-NLSFWIRASA-N	446.429	5.533	50	1	IKGF	
Cc1ccc([C@H](Cl)[C@]2(c3ccc(C)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1	963521852	CTVORKLURKGYSR-LLZJGCNPSA-N	435.951	5.140	50	1	IKGF	
Fc1cccc2ccn(CCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c12	1857537038	RLLLFTZLRDWQFF-UHFFFAOYSA-N	438.506	6.165	50	1	IKGF	
CC(F)(F)c1nc2nc(CO)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1	1857551381	BNTLEEFHGUBCAR-UHFFFAOYSA-N	431.337	5.129	50	1	IKGF	
C=C[C@](C)(CC[C@]1(O)[C@H](C)CC[C@@H]2C(C)(C)[C@@H](Br)CC[C@]21C)OC(C)=O	2356805557	ZWBNVZYTOHWHQF-QTNLDPDJSA-N	429.439	5.641	50	1	IKGF	
Cc1cccc(-c2ccc(Cl)cc2)c1-c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587073359	CWJHQBBTFXYCOY-UHFFFAOYSA-N	444.856	8.516	50	1	IKGF	
Cc1ccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587322222	LQIYSCXDZIKDEI-GGAORHGYSA-N	441.296	5.489	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@H](Cl)c2ccccc2)N1	587689415	SFJRUGITNRSHOK-DURYTUKUSA-N	444.775	6.346	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)cc2CBr)N1	587725641	FSDNQQKJIGZKDO-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2[C@H]1c1ccc(Cl)cc1	1911585923	BLTBRUHABKISFB-NRFANRHFSA-N	442.858	5.037	50	1	IKGF	
CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356384700	AMMKCVYTIVZBCS-IVENGUNJSA-N	430.673	6.698	50	1	IKGF	
CO[C@H]1OC(=O)C=C1[C@@H](O)CC=C(C=O)CCC=C(C)CCC1=C(C)CCCC1(C)C	2356798296	PBSHMOWSRBFQCT-ZCYQVOJMSA-N	430.585	5.352	50	1	IKGF	
CCC[C@@H]1C=C[C@H](C=CCCCCCCCC[C@]2(C)C[C@]3(C)OC(=O)C[C@H]3OO2)OO1	2356798724	SURQDOVQHNRVIS-SXNDVHNNSA-N	436.589	5.904	50	1	IKGF	
C[C@@H]1CC[C@@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)[C@@H](Br)C1	962949705	CUSGMJXVVQWBGC-ACWOFJMJSA-N	432.324	5.136	50	1	IKGF	
CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OCCc1ccc(N=C=S)cc1)[C@@H](c1ccc(Cl)cc1)C2	13454939	OYLQZZGIZCVNHU-AFXVXQJMSA-N	440.996	5.427	50	1	IKGF	
CSc1nc(NCc2cccc(F)c2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	28862087	JDCIDTFQSPPSQG-SFHVURJKSA-N	427.936	5.280	50	1	IKGF	
N#C[C@H](O)c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1	36190249	SXDFNJNZJPSKSR-QFIPXVFZSA-N	432.932	6.266	50	1	IKGF	
C[N+](C)(C)CCO[P@@](=O)(O)OCCCCCCCCCCCCCCCCCl	40896472	LJQXOJNYPGLJSR-UHFFFAOYSA-O	443.029	6.526	50	1	IKGF	
COc1ccc(C2=NN(C(=O)CBr)[C@H](c3c(Cl)cccc3Cl)C2)cc1	43023699	OLZWFQRYHRDUPU-INIZCTEOSA-N	442.140	5.075	50	1	IKGF	
CCCCCCCCCCCC/C=C/C=C(/C=O)CCCCCCCCCCCCC	86002310	UBNBPKYIOQKKCQ-GASNPIGISA-N	432.777	10.680	50	1	IKGF	
C=C1CC/C=C(/C)CCC2=C(C)C(=O)O[C@H]2/C=C(/C)CC[C@@H]1OC(=O)NCCCCl	169315274	YXMUSQXFBQQFCT-SQJQORSJSA-N	435.992	5.755	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2cc(Cl)cc(Br)c2[nH]1	586973720	NEAXOMYNTDLGNY-SECBINFHSA-N	428.555	6.026	50	1	IKGF	
COc1cccc(-c2cc(-c3cccc(NC(=O)CCl)c3)nc3c2oc2ccccc23)c1	587358241	QKLAXAKDMUBXFG-UHFFFAOYSA-N	442.902	6.501	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1ccc(NC(=O)C(C)(C)C)cc1)CC2=O	587460283	LQGQIRNCBWPORE-XMMPIXPASA-N	429.944	5.429	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2([C@@H](C)Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587688254	KBRNGSOUUZWFDX-KWEYTQPDSA-N	441.772	5.141	50	1	IKGF	
Cc1cc([C@]2(CCCCCl)c3cccc(F)c3CCN2[C@H]2CCSC2)ccc1F	962712296	QVVXZSBBAWSBBN-YADARESESA-N	436.011	6.290	50	1	IKGF	
N#C/C(=C\c1cc(-c2ccc(Cl)c(Cl)c2)ccc1F)S(=O)(=O)c1ccccn1	1857550164	NIKHYOQACQEAIO-MHWRWJLKSA-N	433.291	5.533	50	1	IKGF	
COCCN=c1cc(Oc2c(C)cc(/C=C/C#N)cc2C)cc(Nc2ccc(C#N)cc2)[nH]1	1857642925	MODJHMRBWBXABJ-SNAWJCMRSA-N	439.519	5.123	50	1	IKGF	
N#CC1=CC2(c3ccccc3Nc3ccccc32)N(/N=C/c2ccc(Cl)cc2Cl)C1=O	1857774104	BAHZLBHWIJXOFJ-CCVNUDIWSA-N	445.309	5.620	50	1	IKGF	
CC(C=O)=C(C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@H](C)[C@@H]1CC3	2356574910	STFSHYVJFWAGBH-WJCGPIDXSA-N	438.652	6.655	50	1	IKGF	
C/C(=N\NC(=O)COc1c(Cl)cc(Cl)cc1Cl)c1ccc(-n2cccc2)cc1	103224098	XLDVBAMYARMNGU-ZMOGYAJESA-N	436.726	5.357	50	1	IKGF	
Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586951417	MOUXZHKGHMJWNK-UHFFFAOYSA-N	434.437	5.024	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cc(S(F)(F)(F)(F)F)cc([N+](=O)[O-])c1O	587917790	QPLNQMXSNNPBAU-UHFFFAOYSA-N	429.750	6.020	50	1	IKGF	
FC(F)(F)c1cccc([C@]2(CCCCl)NCCc3cccc(-c4ccccc4)c32)c1	962656420	AWJILVMSFIRDKG-DEOSSOPVSA-N	429.913	6.781	50	1	IKGF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](CCl)(c2cc(Cl)ccc2Cl)N1	962973351	KHWIKXFKJVAMPU-CXAGYDPISA-N	441.088	5.006	50	1	IKGF	
C=C(C)[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C)OO	2356423623	IDHAFXOFXHXZPR-NNQBRPFZSA-N	442.684	7.167	50	1	IKGF	
C=C[C@@](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	2356524235	WLNWTSOEOWZEGI-JXLNLAOYSA-N	444.700	7.413	50	1	IKGF	
CC(C)(CCCCCCN=C=S)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(CO)C[C@@H]21	13533337	DDBVJKJBGHBELF-NHCUHLMSSA-N	443.653	6.306	50	1	IKGF	in-vitro
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)C/C=C/C(C)(C)OO	169636581	KUAXEKROXMPHEM-UNXIFHAYSA-N	442.728	10.073	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C)c(Cl)c1)([C@@H](C)Br)CC2=O	587456604	RWAFJTQNYOJWTP-LRTDBIEQSA-N	437.761	5.951	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc(Br)cc2)N1	587683670	VNOTVOOYFKGXSA-BMLIUANNSA-N	447.573	5.367	50	1	IKGF	
C=C(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356704909	MSFASZXZLNRTBR-UZDXPJFNSA-N	426.641	6.394	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](Nc3ccc(Br)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43780989	IYIUNVVSMVOHDW-SZMJOESGSA-N	438.362	5.069	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCBr)c1ccc(F)cc1	587573010	UPMYRZMLNLCMCV-DENIHFKCSA-N	443.268	5.173	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccsc1CC[C@@H]2Br	587616941	HOXYJJYPIUELSE-WFXMLNOXSA-N	443.318	5.021	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](Br)c2ccccc2)N1	587673868	QZLIHEHXCRZFDF-VQTKTOELSA-N	427.155	5.474	50	1	IKGF	
CCCc1ccc([C@]2(CBr)NC3(CC3)Cc3ccc(Br)cc32)cc1	961612175	FFIROWKDVMCDOO-NRFANRHFSA-N	449.230	5.718	50	1	IKGF	
Cc1cc([C@@]2(CCl)NCCc3ccc(O)cc32)c(C)n1-c1cccc(Br)c1	963352116	IYCKQCKALSGAOM-JOCHJYFZSA-N	445.788	5.190	50	1	IKGF	
COc1ccc([C@]2(CCCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587327046	OENWPPORNNVJKI-VWNXMTODSA-N	426.871	5.423	50	1	IKGF	
C[C@]1(c2cccc3nc(CCl)oc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329041	WTFUKDIODNYJFU-ZJSXRUAMSA-N	437.854	5.686	50	1	IKGF	
CCCCCC(=O)Nc1ccc([C@]2(CCl)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587419792	ZPBCLABASVFCTR-DVECYGJZSA-N	427.928	5.096	50	1	IKGF	
COc1cc2c3c(c1)O[C@](C)([C@H](Br)Cc1ccc(Cl)cc1F)[C@@H](C2)C3=O	587427802	VTQJFOGLWCBJRT-NQYLQCIDSA-N	439.708	5.000	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(C)C1(C)C	587674486	XBYHUOKKJXHBKR-PGLCVDEISA-N	445.214	5.537	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccccc2F)N[C@H](C)Cc2ccc(F)c(Br)c21	587725356	CSOCCHLKTROHLJ-DDBGAENHSA-N	445.145	5.289	50	1	IKGF	
C=C[C@](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	2356320287	SPPPRPSXBJKHQM-LTAICRFISA-N	428.701	8.442	50	1	IKGF	
CCO/C(O)=C1\C(C[S@@](=O)c2ccccc2)=NC(C)=C(C#N)[C@H]1c1ccccc1Cl	40447696	DBYHRSWKYKQMSB-NWFRZUKRSA-N	440.952	5.290	50	1	IKGF	
CC(=O)N[C@@H](CCCC#CCC(Cl)Cl)CCCC#CCC(Cl)(Cl)Cl	101623341	PHCUUSBWIFRVFM-HNNXBMFYSA-N	433.634	5.793	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](CCCc3ccc(Cl)c(Cl)c3)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	103197493	DLSMXLNRJYTDSY-CQEXFXBFSA-N	441.395	6.178	50	1	IKGF	
COc1cccc(-c2cc(F)cc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c2)c1	587160041	DGTYMWDLSTWVNS-UHFFFAOYSA-N	444.400	7.702	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)c1ccc(Cl)cc1	587537899	LNEDTSZOQBHEHN-GHTZIAJQSA-N	445.696	5.298	50	1	IKGF	
C=C[C@](C)(CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)[C@H](Br)CC[C@]21C)OC(C)=O	2356798918	SZPUFSNUPLSUGG-RSBIIAMVSA-N	429.439	5.641	50	1	IKGF	
CC(C)(O)c1ccc2c(c1)CC[C@@H]1[C@@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)CCC[C@@]21C	2356846548	ADBZVPIMPOFRAY-HRNNMHKYSA-N	437.536	5.438	50	1	IKGF	
COc1ccc([C@@H]2CC3=NC(C)=C(C#N)[C@H](c4ccc(Cl)c(Cl)c4)C3=C(O)C2)cc1	103521231	YPIGBGUOZJCEFI-MWTRTKDXSA-N	439.342	6.727	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1ccc(Cl)c(Cl)c1	587544180	NAHZONVRAIJWOZ-NQIIRXRSSA-N	435.690	5.795	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc2sc(C(=O)Cl)cc12	587899187	WEFUQYBMYMDXAI-UHFFFAOYSA-N	436.747	5.298	50	1	IKGF	
Cc1cccc(/C=N/NC(=O)c2ccc(-c3nnc(-c4ccc5ncccc5c4)o3)cc2)c1	653714285	SKGVUTBQCUNUOR-LQKURTRISA-N	433.471	5.024	50	1	IKGF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@]21c2ccccc2CCC[C@@H]1Br	962713307	QXMMWKNRBUZKCW-VSDWSMLSSA-N	446.429	5.533	50	1	IKGF	
COc1ccc(C2=NN(C(=O)CBr)[C@@H](c3c(Cl)cccc3Cl)C2)cc1	43023703	OLZWFQRYHRDUPU-MRXNPFEDSA-N	442.140	5.075	50	1	IKGF	
CC(C)(Br)[C@@H](Cl)C[C@H](Br)[C@](C)(Cl)/C=C/Br	44359513	WKBBLSRQTDAPOH-PXGKHDNCSA-N	445.848	5.827	50	1	IKGF	
COc1ccc([C@H]2CC3=NC(C)=C(C#N)[C@H](c4ccc(Cl)c(Cl)c4)C3=C(O)C2)cc1	103521240	YPIGBGUOZJCEFI-HJPURHCSSA-N	439.342	6.727	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@@]21C)OO5	257618830	XCRHWCBOUDKLGM-RGIKUDQQSA-N	444.656	5.589	50	1	IKGF	endogenous,in-man
O=C1c2ccc(O)cc2O[C@](CBr)(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1	587338124	SYPWHMMWMYKGLS-RBBKRZOGSA-N	445.259	5.320	50	1	IKGF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(CCCl)c1ccccc1	961751959	UBGHDDFWDDFFFH-VWLOTQADSA-N	426.988	5.710	50	1	IKGF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccccc2)(c2ccc(CCl)cc2)N1	962969342	QHLCLVWBOWWVFX-XXBNENTESA-N	448.296	5.248	50	1	IKGF	
CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@H](Br)C4=O	40864330	OENGJHUJOCOEKU-ZWFNYGPUSA-N	425.407	5.295	50	1	IKGF	
Cc1ccccc1Oc1ccccc1NCC(=O)N/N=C/c1c(Cl)cncc1Cl	148398364	GLYFWGQPZGNBOY-NSKAYECMSA-N	429.307	5.051	50	1	IKGF	
C[C@@]1(c2ccc(O)c(CCCl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329649	YSVIULGZOIMCHN-VWNXMTODSA-N	426.871	5.293	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(Cl)cc1Cl)CC2=O	587455409	BNWQVVLWBTVIFJ-IBGZPJMESA-N	444.152	5.907	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1c(C)cc(C)c(C(=O)CCl)c1C)CC2=O	587457879	CTUBDGBMWKWRPQ-DEOSSOPVSA-N	449.374	5.791	50	1	IKGF	
O=C1C[C@](c2c[nH]c3ccccc23)([C@@H](Cl)c2ccccc2)Oc2c1ccc1c2CCCC1	587497122	HDBMTDCZOFZTOV-NSOVKSMOSA-N	441.958	6.888	50	1	IKGF	
Fc1cccc2c1[C@@H](c1cc(S(F)(F)(F)(F)F)ccc1Cl)N1CCC[C@@H]1C2	963111499	OKARVFSIUGFIAP-KZULUSFZSA-N	427.841	7.246	50	1	IKGF	
CC(C)[C@@](C=O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OO	2356676788	YZHMLJWUGIVIOW-OJNHZQACSA-N	446.672	6.426	50	1	IKGF	
Cc1ccc(C(=O)CSC2=C(C#N)[C@@H](c3ccco3)C3=C(O)CC(C)(C)CC3=N2)cc1	102724387	SZILCTVHHPYLAJ-QFIPXVFZSA-N	432.545	6.110	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(-c4ccc5c(c4)CCC5)c1C)[C@@H](C2)C3=O	587416735	DKERCIOFEOUKQR-WNCULLNHSA-N	447.962	5.473	50	1	IKGF	
C[C@H](Br)[C@]1(C23CC4CC(CC(C4)C2)C3)CC(=O)c2ccc3c(c2O1)CCCC3	587500184	RPTFXULXCODHPK-PIRDJBJRSA-N	443.425	6.269	50	1	IKGF	
CSc1cccc(-n2c(C)cc(-c3csc(/C(C#N)=C/c4cccs4)n3)c2C)c1	587924552	CDHDYALQAFKKHR-GZTJUZNOSA-N	433.627	7.065	50	1	IKGF	
CC=C(CC[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356609460	BGMWRNYOBDTZKI-JJLVEQRGSA-N	442.684	7.008	50	1	IKGF	
O=C(c1cc(N=C=S)cc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12	13755923	UITVVNWAQZMCRJ-UHFFFAOYSA-N	441.556	5.092	50	1	IKGF	
Clc1ccc([C@H](Cl)Cn2ncc3c(NCc4cccc(Cl)c4)ncnc32)cc1	29136271	GNFNBEAEFYZUBR-GOSISDBHSA-N	432.742	5.725	50	1	IKGF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@]4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	153039256	LUFNWRXNCOUSCX-QZLGOQTBSA-N	446.716	7.493	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1nc3ccccc3s1)CC2=O	587493883	HDQVEHFCHZTGOT-FQEVSTJZSA-N	432.339	5.210	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc(Cl)c(Cl)c2)N1	587687397	GOHISVPFXRMSTQ-HUTHGQBESA-N	437.567	5.912	50	1	IKGF	
CCOC(=O)c1oc2ccc(C#Cc3cc(Cl)ccc3OC)cc2c1CBr	587899066	YQPLBGSSZMFKCS-UHFFFAOYSA-N	447.712	5.566	50	1	IKGF	
C=C[C@](CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)(OO)C(C)C	2356506692	OGDRGCKZHFIIHA-CQOWFCKNSA-N	444.700	7.413	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1ccccc1)([C@H](Br)c1ccccc1)[C@@H](C2)C3=O	587412366	ATGNESZWWSUEAV-IEXUWNMDSA-N	435.317	5.474	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587673844	QSALHYVNKICSOI-DJJJIMSYSA-N	441.182	5.378	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc(Cl)cc2Cl)N1	587688188	JNJWFELAQMOATG-XLFHBGCDSA-N	437.567	5.912	50	1	IKGF	
C[C@@H](CCCCCCC/C=C/C=C/c1ccccc1)C[C@]1(C)C[C@@](C)(CC(=O)O)OO1	44306095	QEZFUJABTFESFF-ZYTFJDGHSA-N	428.613	7.357	50	1	IKGF	
CC(C)c1ccc2c(c1)[C@@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)Oc1ccc([N+](=O)[O-])cc1	223964348	BQLTUQYMBOALHS-BKJQLSFMSA-N	437.536	5.825	50	1	IKGF	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587232527	YLLRZSRBMDNWSY-STQMWFEESA-N	427.439	5.257	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N=C=S)c(C(F)(F)F)c1	587893018	REEROGFZFMBYRJ-UHFFFAOYSA-N	443.277	5.457	50	1	IKGF	
[C-]#[N+][C@H](c1ccccc1C#Cc1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1	587917387	IUWDCQFUPZMAKF-DEOSSOPVSA-N	435.932	5.449	50	1	IKGF	
CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C=C(C#N)C#N)cc1	1857763613	FZFBFOFQHGNQEW-UHFFFAOYSA-N	430.939	6.582	50	1	IKGF	
COc1ccc([C@H]2C(C#N)=C(C)N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)cc1OC	104694918	TUIMNKISRZNAOR-OSPHWJPCSA-N	434.923	6.083	50	1	IKGF	
O=C(CCCCl)Nc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586987088	ZXVUOUMRBLFGCG-UHFFFAOYSA-N	442.902	5.776	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc([C@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1	587048968	KCTNNIIJNDQHBV-ZJUUUORDSA-N	429.241	7.798	50	1	IKGF	
COc1cc([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCCCl	587682806	DLQJXNFXDOHUNA-ODXCJYRJSA-N	442.756	5.228	50	1	IKGF	
CC[C@H](Br)[C@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21	587704269	IDVWOGDZXHZEHV-TXMMPKFLSA-N	433.081	5.054	50	1	IKGF	
Cc1ccc([C@@]2(CCCCl)N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1	963183075	SFDXNMSCNNTAHH-OXQOHEQNSA-N	446.296	5.529	50	1	IKGF	
CC(=O)O[C@@H]1CC(C)(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=O)[C@@](C)(O)C1	2356284128	OYGIUOYIRLEKJF-OBDYRVMHSA-N	426.597	5.812	50	1	IKGF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccc(N=C=S)cc1	73169800	PTRSDFVODMXIBO-UHFFFAOYSA-N	449.479	6.245	50	1	IKGF	
CO[C@]1(C)C[C@H]2C(=C(C=O)[C@H]3C[C@](C)(CC[C@H]3C(C)C)[C@H]2/C=C/OC(=O)C=C(C)C)O1	85768132	JXTSCYYSAKVTKY-DEEFCMPFSA-N	430.585	5.570	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](Oc3ccc(C(F)(F)F)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	103105641	RZVYJPLOSDQGFB-PGEAIUTCSA-N	428.447	5.292	50	1	IKGF	
CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	255210934	FWPYIYVSYQRISA-NGEXGIGLSA-N	426.641	6.394	50	1	IKGF	
CC[C@@H](Br)[C@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587497470	CJWPEVWIHDBASZ-IFMALSPDSA-N	433.773	6.253	50	1	IKGF	
Cc1cccc2c1[C@@](CCl)(c1cccc(F)c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963903642	CKXBFIMZWUMMIS-NTKDMRAZSA-N	447.934	5.253	50	1	IKGF	
O=C(NN=Cc1cccc(OCc2ccccc2)c1)c1cc(-c2ccc(Cl)cc2)n[nH]1	263590435	FACXZCFRIDVNJB-UHFFFAOYSA-N	430.895	5.073	50	3	IKGF	
ClCC[C@]1(c2ccc(C3OCCO3)s2)c2ccsc2CCN1Cc1cccnc1	963017305	WLRVZSQNQBDZAQ-JOCHJYFZSA-N	447.025	5.181	50	1	IKGF	
C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=C[C@@]4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356589653	MUKFLVKMTBSLHF-RRBROUQISA-N	444.700	7.413	50	1	IKGF	
CO[C@@H]1C=C(Br)C(C)(C)[C@]2(CC[C@](C)(Cl)[C@@H](Br)C2)[C@@]1(C)O	2356798905	SZJQNRCBAIBJTJ-PTNZTPPNSA-N	444.635	5.002	50	1	IKGF	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)C[C@@H](O)C[C@@]21C	2356821029	OCRGCBRKUWEULT-IDCRYQTOSA-N	437.536	5.305	50	1	IKGF	
C=C[C@@H]1C[C@@H](C=C)OP(=O)(OC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)O1	198500649	ZIGMPPSMIKLIHR-OMZCGLGVSA-N	430.598	6.506	50	1	IKGF	
CN(C)c1ncccc1-c1nc2c(Br)cc(S(F)(F)(F)(F)F)cc2[nH]1	587195267	FTQKETWAEHSVCW-UHFFFAOYSA-N	443.239	6.111	50	1	IKGF	
COc1cc([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCCCl	587682804	DLQJXNFXDOHUNA-FKIZINRSSA-N	442.756	5.228	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@@]1(CCl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587326986	NTBTVNHWKQZGOJ-ILBGXUMGSA-N	435.882	5.814	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCCCl)(c1ccc(Br)s1)CC2=O	587494870	NXESNMPIGOAVRW-LJQANCHMSA-N	443.790	6.048	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587673023	JPHLDBQKFUHHNQ-XIKOKIGWSA-N	427.155	5.069	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@@]5(C)[C@@H]3CC[C@@]21C)OO4	685935891	VXOZCESVZIRHCJ-INDXNMGESA-N	428.657	6.474	50	1	IKGF	biogenic,in-vitro
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CCCCCCCl)(c2ccc(F)c(Cl)c2)N1	962951798	UYPSJTKPBURBKL-AVRWGWEMSA-N	447.425	7.318	50	1	IKGF	
Cc1ccc2[nH]c3c(c2c1)CCC(=C\c1cccc(Br)c1)/C3=C(\C#N)C(N)=O	1857558617	OAWIKNLOUFGVFL-CMHBCDNHSA-N	432.321	5.031	50	1	IKGF	
CC(=O)O[C@@H]1CC(C)(C)[C@@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=O)[C@](C)(O)C1	2356284129	OYGIUOYIRLEKJF-RGSZASNESA-N	426.597	5.812	50	1	IKGF	
CC12ON(P(=O)(c3ccccc3)c3ccccc3)C(C)(c3ccccc31)c1ccccc12	1660455	FZFFUVRVOVOCSC-UHFFFAOYSA-N	437.479	5.703	50	1	IKGF	
CCCCC[C@H](O)c1ccc([C@H]2[C@H](Cl)C[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)cc1	138580234	ZZPVJHFTTJXWMD-BGQLFGEESA-N	441.439	6.820	50	1	IKGF	
O=C1C[C@](CBr)(c2ccc(-c3ccccc3)cc2)Oc2c1ccc1c2CCCC1	587500186	RQCMKEIQUJADHQ-SANMLTNESA-N	447.372	6.488	50	1	IKGF	
C[C@@H](Cl)C(=O)Nc1c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)oc2ccccc12	587500265	ZRNVJWKCZKYQJM-DLUDVSRJSA-N	437.923	5.758	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(CCc2ccccc2)N1	587673036	JTYCGADMIGVDET-YJYMSZOUSA-N	441.182	5.345	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccccc2CCBr)N1	587673485	NFYKMOCRESREPX-ADLMAVQZSA-N	427.155	5.149	50	1	IKGF	
Cc1cc([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1C(C)C	587688336	LKUWXQXOTMIHIG-YUNKPMOVSA-N	427.789	5.604	50	1	IKGF	
C=C(C)[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)OO	2356423622	IDHAFXOFXHXZPR-MBNCHMMFSA-N	442.684	7.167	50	1	IKGF	
CN(C(=O)Cc1cc(Cl)c(Cl)cc1N=C=S)[C@H](CN1CCCC1)c1ccccc1	13738412	NSJVYGCMDQRINS-OAQYLSRUSA-N	448.419	5.566	50	1	IKGF	
C[C@@H](Br)C(=O)Nc1cccc(C(=O)Nc2ccc3[nH]c4ccccc4c3c2)c1	28954611	XMKMVORRZFNMQB-CYBMUJFWSA-N	436.309	5.295	50	1	IKGF	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(/C=C/CBr)[nH]c12	586972732	ALZAWAZGNMBCGY-GORDUTHDSA-N	442.210	5.381	50	1	IKGF	
C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)cc2N1	587125674	SLJYRNOJSAHONX-KRTXAFLBSA-N	447.355	6.391	50	1	IKGF	
CC(C)C(=O)Nc1ccc([C@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499388	SKRSCVMKWLAJBC-PUAOIOHZSA-N	425.956	5.648	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(S(F)(F)(F)(F)F)c2)N1	587739106	UGXWUCYQRQUJDY-XXFAHNHDSA-N	446.254	6.869	50	1	IKGF	
Cc1ccc([C@H](Cl)[C@@]2(c3ccc(C)cc3)c3ccsc3CCN2Cc2ccco2)cc1	962703402	BNHGWJJHWDMAQA-RRPNLBNLSA-N	448.031	7.240	50	1	IKGF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4C[C@@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	2356618381	POMQYGOTGJUISL-GZVFPVECSA-N	430.673	6.554	50	1	IKGF	
COc1ccc(-c2nc(C(=O)N/N=C/C3CCCC3)cc3c2[nH]c2ccccc23)cc1O	73388067	JFBVKHUUOBRRRC-VULFUBBASA-N	428.492	5.003	50	1	IKGF	
COC(=O)CCCn1c(C)cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587498802	OPXFHTZLXKLKDC-VWLOTQADSA-N	443.971	5.036	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSC#N)(c2ccc3ccccc3c2)N1	587848728	XRCMOYJBMUEPAB-RCDICMHDSA-N	441.369	5.733	50	1	IKGF	
Fc1cccc2c1CCN([C@H]1CCSC1)[C@]2(CCCCCl)c1ccc(Cl)nc1	962719258	YOYVKZUHHSVMLC-HTAPYJJXSA-N	439.427	5.890	50	1	IKGF	
C/C(C=O)=C(/C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3	255268798	STFSHYVJFWAGBH-MLZUSFEJSA-N	438.652	6.655	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@]2(c3ccccc3C[C@@H]2Br)[C@H]1c1ccc(F)cc1	587323322	JOGUCSXTJGOISI-FUDKSRODSA-N	439.280	5.105	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(F)c1CBr	587554719	DYTMGSLCOZWZJW-WIYYLYMNSA-N	429.241	5.129	50	1	IKGF	
N#CSC[C@@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609086	USHOUWPYROGKNM-OZXSUGGESA-N	439.492	5.617	50	1	IKGF	
CCCCN(C(=O)CCl)c1cc(C(=O)Nc2cccnc2Cl)cc(C(F)(F)F)c1	1857769073	IJHRFAVZYAVPGL-UHFFFAOYSA-N	448.272	5.378	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1	2356397545	DFTUPAXJLNIGJB-VWYPKUQYSA-N	448.647	6.904	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@@]21C)OO5	257583221	VXKGRYVCJKAYFC-JQTVHRBPSA-N	442.640	5.797	50	1	IKGF	endogenous,in-man
Cc1ccccc1[C@@]1(CBr)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587321847	KXNMLMIZSAVAEW-FYYLOGMGSA-N	441.296	5.489	50	1	IKGF	
O=C(Cl)c1ccc2c(c1)C(=O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587497806	MQHVMRFVXKNYAI-HHHXNRCGSA-N	442.898	5.398	50	1	IKGF	
Cc1cc([C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Cl)cc1F	587713213	BUFDCUIMURYWBL-XTZNXHDOSA-N	435.139	5.706	50	1	IKGF	
C[C@@]1([C@@H](Br)Cc2ccc(F)cc2F)NCCc2c(Cl)cc(Cl)cc21	963112967	UEASUDGUZMLPLR-ZWKOTPCHSA-N	435.139	5.639	50	1	IKGF	
CC[C@@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356559757	MOIWXUZVOAWCDV-JOCLQLPASA-N	444.700	7.269	50	1	IKGF	
CCCOC(=O)c1cnc2c(cnn2C[C@@H](Cl)c2ccccc2)c1NCc1ccccc1	13675488	BNMWLSCYWFHYNL-JOCHJYFZSA-N	448.954	5.590	50	1	IKGF	
C/C(=N/NC(=O)c1ccncc1)c1cccc(CN(c2ccccc2)c2ccccc2)c1O	28528941	GVWHBNIMIHZHSL-BRPDVVIDSA-N	436.515	5.280	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1ccc(CBr)cc1)[C@@H](C2)C3=O	587412990	LHOZUHWRXASKCZ-GBXCKJPGSA-N	435.317	5.281	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(-c3ccc(C)cc3)c1C)CC2=O	587460652	OMNMKKSEXQDNHC-SANMLTNESA-N	437.967	6.160	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587689129	PUSCWAJJKUYRHD-SSBAMLGTSA-N	441.772	5.141	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@H](C=C(C)CC=CC(C)C)O3)O[C@H]2C=C1C	2356425075	FCLKORKHENJDLC-VQHLWIOESA-N	440.580	5.389	50	1	IKGF	
C=C(C)[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OO	2356752436	ONIMZWICGJPVTQ-IGUYVMNJSA-N	428.613	6.164	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)OO4	70450828	VXOZCESVZIRHCJ-UXTFUEMPSA-N	428.657	6.474	50	1	IKGF	
N#CSC[C@@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587368901	AYJMOPQTKZZLQZ-GGAORHGYSA-N	439.895	5.653	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1c[nH]c4ccccc14)([C@@H](Cl)c1ccccc1)[C@@H](C2)C3=O	587419737	YTQFGRKNASCCTJ-RRWZXMNXSA-N	429.903	5.800	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)cc2CBr)N1	587725640	FSDNQQKJIGZKDO-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587736397	ZRVNCQFTYGUWSB-LIBAHTEVSA-N	445.145	5.289	50	1	IKGF	
CC(C)(C)C(=O)NCc1ccc([C@@]2(CCl)NCCc3c(Cl)cc(Cl)cc32)s1	963101405	AUQXQKASYRMFKC-FQEVSTJZSA-N	445.843	5.345	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3ccc(F)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587055808	NDPUNWVKJWDIDZ-OQLLNIDSSA-N	425.294	6.481	50	1	IKGF	
Cc1cc(N(C)Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c([N+](=O)[O-])cc1F	587136717	JUNIOSVYNFZDNI-UHFFFAOYSA-N	440.369	6.212	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(-c4cc(C)cc(C)c4)c1C)[C@@H](C2)C3=O	587419693	XUMMRUKMIMYITD-BKMJKUGQSA-N	435.951	5.601	50	1	IKGF	
O=C1C[C@](C2CC2)([C@@H](Br)c2ccccc2F)Oc2c1ccc1c2CCCC1	587507337	WFYVNKCCFGLBBK-GOTSBHOMSA-N	429.329	5.955	50	1	IKGF	
Cc1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587538667	RBJWTDLJQVBKJR-NFBKMPQASA-N	439.305	5.261	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(CCBr)cc2)N1	587673063	JUSQNIZPEMBCBM-BLVKFPJESA-N	441.182	5.323	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N=C=S)c(OC(F)F)c1	587892836	ZKFCZCPCSPAQMX-UHFFFAOYSA-N	441.286	5.040	50	1	IKGF	
Fc1ccc([C@@]2(CCCCl)c3cccc(F)c3CCN2[C@@H]2CCSC2)c(F)c1	962711890	QGPSQRXVBDYHMT-OPAMFIHVSA-N	425.947	5.730	50	1	IKGF	
C=CCC/C=C\C=C/CCCCCCCC[C@H]1CC[C@@H]([C@@H]2CC[C@@H](CC(=O)O)OO2)O1	58576484	CXCMJRMPCNJUNT-ARIGHUHNSA-N	434.617	6.687	50	1	IKGF	
O=C1C[C@@](CBr)(c2cc3cc(Cl)ccc3o2)Oc2c1ccc1c2CCCC1	587500716	UYJIYYBPRGIFIM-JOCHJYFZSA-N	445.740	6.221	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Cl)cc(CCl)c2O)N1	587685738	RNUKKQYAOVVGSG-LZVRBXCZSA-N	433.148	5.484	50	1	IKGF	
CCc1c(C(=O)CCl)[nH]c(C)c1[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587687011	YLLDWVCLTRCTQN-SBKAZYGRSA-N	441.772	5.006	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(N=C=O)cc2)N1	587742893	UWCGLAAPIVETBN-NPMXOYFQSA-N	437.312	5.382	50	1	IKGF	
C=CCCCCCCCC[C@@H]1C[C@H](C[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1	2356338186	PBTWULIMTCPHSZ-YPAWHYETSA-N	442.789	6.687	50	1	IKGF	
CCCCCCCCCCCCC=CC=C(C=O)CCCCCCCCCCCCC	2356636065	UBNBPKYIOQKKCQ-UHFFFAOYSA-N	432.777	10.680	50	1	IKGF	
CCN1C(c2ccc(F)cc2)=CS/C1=C(\C#N)c1nnc2n1-c1ccccc1SC2	12512139	HHZAYQDZROWHMR-CJLVFECKSA-N	433.537	5.272	50	3	IKGF	
CCOc1n[nH]c(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c1Br	586979421	CHBYEYGPKAMKPG-UHFFFAOYSA-N	433.200	5.772	50	1	IKGF	
Cc1cc(Br)ccc1OCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586980700	FEEQWLIOSZEANA-UHFFFAOYSA-N	443.235	6.870	50	1	IKGF	
O=[N+]([O-])c1cccc(-c2cncc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c2)c1	587270719	RCWMEHWXUNPDDS-UHFFFAOYSA-N	442.369	6.858	50	1	IKGF	
COc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(OC)c1	587327740	REQOZWYNVVZHRS-LADGPHEKSA-N	442.870	5.042	50	1	IKGF	
O=C(CCCl)Nc1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626692	VGUAXMZNEZMJBW-UHFFFAOYSA-N	434.767	6.440	50	1	IKGF	
CC(C)(C)c1cc(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)cc(C(C)(C)C)c1O	587922930	ZFWDEEIJYCJQQQ-WOJGMQOQSA-N	434.580	7.314	50	1	IKGF	
COc1ccc2[nH]cc([C@@]3(CCl)c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c2c1	963194068	MXCSQVGLXGMKRX-RRPNLBNLSA-N	441.962	5.782	50	1	IKGF	
COc1ccc(Cl)c2c1CCN[C@@]2(CCl)c1cc(C)n([C@H](C)c2ccccc2)c1C	963269211	GDKYUMQHXKOWKN-NSYGIPOTSA-N	443.418	6.004	50	1	IKGF	
C=C(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OO	42852829	ZCYAJVHKULICIB-SNSDIZMKSA-N	430.629	5.956	50	1	IKGF	
O=C(C=C1c2ccccc2-c2ccccc21)NNC(=O)N(c1ccccc1)c1ccccc1	95557916	SYBSRNHWTRBZFM-UHFFFAOYSA-N	431.495	5.678	50	1	IKGF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/C/C=C/[C@@](C)(CC/C=C(\C)CCC=C(C)C)OO	169636590	MLALCNVBNRVLPM-MJCATDPUSA-N	442.728	10.073	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C(C)C)cc1C(C)C)([C@H](C)Cl)CC2=O	587461031	VXBLSUAITPCFLD-QLXKLKPCSA-N	429.000	7.080	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1ccc(SC)c(NC(C)=O)c1)CC2=O	587494769	YQRPNMYPYNTOBW-QFIPXVFZSA-N	433.957	5.125	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c(CBr)c2)N1	587722267	XUJQHRVHHOZFBR-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
CCCCCCc1ccc([C@@]2(CCl)c3ccsc3CCN2Cc2cccnc2)cc1	962991883	FSXMDBJRXZDFDF-SANMLTNESA-N	439.068	6.807	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1c(Cl)ccc(F)c1Cl)O2	587380673	BNXGBPXNZIUSEN-QGZVFWFLSA-N	433.104	5.279	50	1	IKGF	
CC[C@H](Br)[C@]1(c2ccc(OC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587500159	QXJUOUTXGHXVKV-JTHBVZDNSA-N	429.354	5.608	50	1	IKGF	
C[C@@H]1CC[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)[C@H](Br)C1	962952513	IOBPZBFAAHBRJD-OMWUSAIZSA-N	432.324	5.136	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3c(Cl)ccnc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587056131	NTNDZMHFLXPYID-ZROIWOOFSA-N	442.737	6.390	50	1	IKGF	
CC(C)(C)c1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587326839	NDRIRYFKLSURLT-ZEQKJWHPSA-N	438.926	6.322	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(c2ccc3[nH]c(O)cc3c2)[C@H]1c1ccc(F)cc1	587327647	QMCNXMDTTLKEKJ-LADGPHEKSA-N	437.854	5.211	50	1	IKGF	
CCOC(=O)[C@@H](Cl)c1nc2c(oc3ccccc32)c(-c2cccc(OC)c2)c1C(C)C	587357439	IYNXMMMXYLYBPQ-NRFANRHFSA-N	437.923	6.623	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(NC(=O)C(C)(C)C)cc1)([C@H](C)Cl)CC2=O	587457865	CPOXNWZHQLTWLC-ODCWNRFASA-N	443.971	5.817	50	1	IKGF	
COc1ccc(-n2c(C)cc([C@@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1	587498795	ONOIULNNLBJYPB-MHZLTWQESA-N	449.978	6.081	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(CCc2ccccc2)N1	587672119	CYBHWDJEZXMXRG-DJJJIMSYSA-N	441.182	5.345	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@@H](C)Br)N1	587672273	YZVPPALNYVQQDV-SEDUGSJDSA-N	427.155	5.149	50	1	IKGF	
Cc1cccc([C@@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587673962	SAGUMMQCHWIJNE-KZULUSFZSA-N	427.155	5.069	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(F)cc2CBr)N1	587725642	FSDNQQKJIGZKDO-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
COc1ccc2cc(CCl)ccc2c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887879	CTNUXZLCPPMWLS-UHFFFAOYSA-N	446.761	5.604	50	1	IKGF	
CSc1nc(NCCc2ccc(C)cc2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	28862040	SNWKJSWMWRHVNL-FQEVSTJZSA-N	438.000	5.491	50	1	IKGF	
CCCCCOc1cc2nc([C@H](Br)C(C)(C)F)[nH]c2cc1Br	587087301	OEPHHBHPJWVGCT-AWEZNQCLSA-N	436.163	6.079	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1	2356397543	DFTUPAXJLNIGJB-FEVNIDIWSA-N	448.647	6.904	50	1	IKGF	
COc1ccc([C@H]2CC3=NC(C)=C(C#N)[C@H](c4ccc(Br)cc4)C3=C(O)C2)cc1	103995545	JNELOFWAFFHZGE-SBUREZEXSA-N	449.348	6.183	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCCCl)(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1	587334436	MKLPJKSFLQMVCV-UPVQGACJSA-N	428.862	5.944	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCl)c1c[nH]c2nccc(Cl)c12	587544589	OMYJPNGSAVLWFL-PGRDOPGGSA-N	441.270	5.018	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(C2CCCCCC2)N1	587673950	RXCIJMKGHBEBAG-KZULUSFZSA-N	433.203	5.683	50	1	IKGF	
CC(C)c1ccc(OC[C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587688974	OMSMSSJXECJFFQ-LHSJRXKWSA-N	440.784	5.759	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)([C@H](Cl)N=O)N1	587689180	QNAURKVVWBSEDU-XQJGPMGFSA-N	432.120	5.351	50	1	IKGF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](c2ccccc2)(c2ccc(CCl)cc2)N1	962969338	QHLCLVWBOWWVFX-CVDCTZTESA-N	448.296	5.248	50	1	IKGF	
CC(C)C1=C[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)OOC1	2356385794	ZZGAJQHPTXIJPH-AKLKXYANSA-N	428.657	6.475	50	1	IKGF	
Cc1cc(SC/C(=C/C#N)COc2ccc(C(F)(F)F)cc2)ccc1OCC(=O)O	40391945	HKAXGDWKRBVNPB-OVCLIPMQSA-N	437.439	5.098	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@@]12C	195307687	JHRNDQFGELFISF-BCJJKZSCSA-N	432.645	5.734	50	1	IKGF	
Cc1ccc([C@@]2([C@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587497037	BPWDIVASIGTNEG-FPTDNZKUSA-N	433.773	6.171	50	1	IKGF	
CCOC(=O)c1c([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n(CC)c1C	587497999	LSRRGUIWFIHNBP-RUZDIDTESA-N	443.971	5.280	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCCl)(c2ccc(C(C)(C)C)cc2)N1	587684073	KFWPHWFVFAXRCJ-JLCFBVMHSA-N	438.812	6.292	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(C(Cl)Cl)N1	587689132	PUTQDIRAGDJCMR-XLFHBGCDSA-N	437.567	5.823	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](CCCc3ccc(C(F)(F)F)cc3)CO[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	14176188	WPISCARJLQMKSA-YEMUDNHFSA-N	440.502	5.890	50	1	IKGF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC[C@H]1OC(=O)CBr	40466509	HFDPOHRQGOPHOE-YHMNHBPVSA-N	437.374	5.519	50	1	IKGF	
O=C(N/N=C/c1ccccc1Cl)c1cc2c([nH]c3ccccc32)c(-c2ccc(O)cc2)n1	45286902	OCDLVCXHMWNYPO-MZJWZYIUSA-N	440.890	5.506	50	1	IKGF	
Cc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2cc1C	587056340	PFHFKRKXYKRDOK-WOJGMQOQSA-N	435.358	6.958	50	1	IKGF	
O=C1C[C@@](CBr)(c2ccc(Cl)c(Cl)c2)Oc2c1ccc1c2CCCC1	587501779	XVGBIGUXLCNAAL-HXUWFJFHSA-N	440.164	6.128	50	1	IKGF	
CO[C@H]1O[C@]2(c3ccc(COCc4ccc(F)cc4)cc3)CC[C@H]3CCCC[C@@]13OO2	100995196	OGPDZYMRJKBHID-AKAGGGOCSA-N	428.500	5.369	50	1	IKGF	
CC(C)(Oc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1)C(=O)O	137908810	HBIVOFYHPTUYOO-UHFFFAOYSA-N	442.552	5.413	50	1	IKGF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@H]2Br	587538302	OYHSVCPZQFAIOW-ZCYGEKOASA-N	443.337	5.312	50	1	IKGF	
CC(C)C(=O)Nc1ccc([C@]2(CCl)c3ccsc3CCN2Cc2cccnc2)cc1	962990863	CFVSFVDOIMMZIS-XMMPIXPASA-N	440.012	5.278	50	1	IKGF	
COc1cc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2cn1	587054770	IQPPWBCDPKGSLL-NVNXTCNLSA-N	438.318	5.745	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567385	HJMCZSDZXMPEJC-PSMUNZOPSA-N	443.268	5.172	50	1	IKGF	
Cc1ccc(C2=C(C#N)C(=O)N[C@](c3ccc(OCCC(C)C)cc3)(C(F)(F)F)C2)cc1	1772624335	ASJTTWQXRPDGGS-XMMPIXPASA-N	442.481	5.675	50	1	IKGF	
C[C@H](Cl)[C@H](Cl)[C@H](O)[C@H](Cl)[C@@H](Cl)[C@@H](Cl)CCCCCCC=CCl	2356434554	VQLAUCXPJDIMTF-UQGHGMQMSA-N	433.074	6.497	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(S(F)(F)(F)(F)F)c2)N1	587739104	UGXWUCYQRQUJDY-FVMDXXJSSA-N	446.254	6.869	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSC#N)(c2cccc3ccccc23)N1	587843434	IEOSVYSKZKTBJY-FPTDNZKUSA-N	441.369	5.733	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2cc(C(=O)Cl)sc2c1	587899145	TZZMWLQLEHNBFX-UHFFFAOYSA-N	436.747	5.298	50	1	IKGF	
FC(F)(F)c1ccc([C@@]2(CBr)NCCc3cccc(-c4ccccc4)c32)nc1	962665139	JHWGCJPXMKAFOP-OAQYLSRUSA-N	447.298	5.552	50	1	IKGF	
C=C(C)C(=CC=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]3CC[C@]12C	2356598203	INUZXSAEOANMOA-ZUZBAXIESA-N	426.685	7.124	50	1	IKGF	
CCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@H]12)[C@@H](Br)C4=O	84690972	OENGJHUJOCOEKU-GIJYUOCCSA-N	425.407	5.295	50	1	IKGF	
COc1cc(C(=O)N/N=C/C2=C(Cl)c3cc(C)c(C)cc3CCC2)cc(OC)c1OC	299828597	RUXXDWCHRZKKMF-LGJNPRDNSA-N	442.943	5.031	50	1	IKGF	
CCCCS(=O)(=O)N[C@@H](c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)C(C)C	586933100	MQBMDLQTXCMCOR-CQSZACIVSA-N	435.484	5.637	50	1	IKGF	
CC1(C)[C@H]2CC[C@@]1(CBr)[C@@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587538715	RKHFOBSKFYUZDO-XHJKUMLUSA-N	443.337	5.314	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(F)c2CBr)N1	587718749	JJXXNJZFNWLNSF-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
C=C(c1ccc(-c2ccccc2)cc1)[C@@H]1CCOC2(CCC(Nc3ccccc3)CC2)OO1	49888749	AOJKLDCDVHUMQK-VJPAEBCTSA-N	441.571	6.855	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3nccnc3I)[nH]c2c1	587186276	GTPNRMBDGWZBRH-UHFFFAOYSA-N	448.158	5.282	50	1	IKGF	
C[C@@]1(c2cccc3nc(CCl)oc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587328969	WTFUKDIODNYJFU-URXFXBBRSA-N	437.854	5.686	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587672728	HMVBGIHARMZFBW-BFUOFWGJSA-N	441.182	5.378	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(C(Cl)Cl)N1	587685629	AHEKNSVNESYUMS-XYZCENFISA-N	437.567	5.823	50	1	IKGF	
CO[C@H]1O[C@]2(C)CC[C@H]3CCC[C@@H](CCOCc4ccc(-c5ccccc5)cc4)[C@]13OO2	44247100	LHSKMWGKKQZILQ-YLSALNBJSA-N	438.564	5.876	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(CBr)c1ccc(C(F)(F)F)cc1	963229232	NLJKVGZKYATBDP-QRWLVFNGSA-N	426.320	6.001	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C	2356617171	TUSQPOXZYYVVMH-LOAGWBBBSA-N	448.647	6.904	50	1	IKGF	
C/C(C=O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C(=O)[C@]1(C)C[C@@H](O)CC1(C)C	96014471	VDGWCWMBBJYECQ-QNKNFTFASA-N	448.647	6.952	50	1	IKGF	
CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255211498	FYNMKNFAKCHMLL-MBRWSRDKSA-N	442.684	6.554	50	1	IKGF	
COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCCCCl	587547374	ZTZJOCXFMMQSMX-QPPBQGQZSA-N	440.879	5.111	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(S(F)(F)(F)(F)F)cc1	587573181	YHNKRWQHVWHXID-FXAWDEMLSA-N	444.377	6.753	50	1	IKGF	
N#CSC[C@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587604928	AGYKNGJZJPLCHL-JYFHCDHNSA-N	439.492	5.617	50	1	IKGF	
C[C@H](Br)[C@]1(c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587610665	GMHMDZOTTXTRLV-LCIZUOBNSA-N	431.307	5.094	50	1	IKGF	
CC(C)(C)OC(=O)Nc1snnc1-c1nc2cc(S(F)(F)(F)(F)F)ccc2[nH]1	587037981	BONFYARJXJDCLH-UHFFFAOYSA-N	443.423	6.086	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(S(F)(F)(F)(F)F)c1	587566747	AJOWJUZXNHKDEE-FXAWDEMLSA-N	444.377	6.753	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSC#N)(c2cccc(Cl)c2)N1	587846258	PSUVMEMFZAEJRH-VOJFVSQTSA-N	425.754	5.234	50	1	IKGF	
CCC[C@@H]1C=C[C@H](C=CCCCCCCCC[C@]2(C)C[C@]3(C)OC(=O)C[C@@H]3OO2)OO1	2356798723	SURQDOVQHNRVIS-LMQBNARESA-N	436.589	5.904	50	1	IKGF	
C/C(C=O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C	144721775	TUSQPOXZYYVVMH-XABOBZARSA-N	448.647	6.904	50	1	IKGF	
C[C@H](Cl)C(=O)Nc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586985832	KPICIQDZZPUTHH-ZDUSSCGKSA-N	428.875	5.385	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1ccc(CC(C)C)cc1)([C@@H](C)Br)[C@@H](C2)C3=O	587413258	GGHYESLRJMSERY-NTDBCUBYSA-N	429.354	5.320	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cc3cc(Cl)ccc3o1)CC2=O	587456076	KEYFOFRQGDNCSP-NRFANRHFSA-N	449.728	6.000	50	1	IKGF	
COC(=O)[C@H](C)[C@H]1CC[C@](C)(CCC=C(C)CCC(=O)C(C)(C)CCCC(C)=O)OO1	2356333486	RLNZNXBQJCWOKE-OTPAQWSUSA-N	438.605	5.526	50	1	IKGF	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=O)C(C)(C)C[C@@H](O)C1	13397726	AVPAEFHIEZLSLZ-QNNXVNFWSA-N	432.648	7.693	50	1	IKGF	endogenous,in-man
C[C@H](Cl)C(=O)Nc1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586985700	JGMHPVNUPOLKBJ-ZDUSSCGKSA-N	428.875	5.385	50	1	IKGF	
Cc1[nH]c(C(=O)[C@@H](C)Cl)c(C)c1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	586993330	KIGVKQXZYWEFFQ-CQSZACIVSA-N	428.919	6.177	50	1	IKGF	
Cc1cc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2cc1C	587056341	PFHFKRKXYKRDOK-WQRHYEAKSA-N	435.358	6.958	50	1	IKGF	
C=CCn1c(C)cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587327538	PWDODLXWVLUBSI-ZCYQVOJMSA-N	439.914	5.629	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](C)Br)N1	587672271	YZVPPALNYVQQDV-FMTVUPSXSA-N	427.155	5.149	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCCCCCCCC[C@H]2Cl)N1	587701390	BERNZJHUGUPQRM-FQELHTAISA-N	430.833	6.840	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(F)(F)F)ccc1CCl	587891735	MVIVAYXLFSKHRR-UHFFFAOYSA-N	434.672	5.461	50	1	IKGF	
COc1ccc(/C=C(\C#N)[C@]2(C(C)(C)C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1	962732023	VYQSMNLXAJEUFN-TUXAPRDJSA-N	442.481	5.189	50	1	IKGF	
Cc1ccc(C)c([C@@]2([C@H](C)Cl)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1	962949203	CCVYTHZNGUVMQK-SBUREZEXSA-N	437.933	5.845	50	1	IKGF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(c1ccc(C(C)(C)C)cc1)[C@@H](C)Br	963603285	CDNJOHWZLDKFPD-DXMSMQRWSA-N	446.429	5.563	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C(C)(C)C)cc1)([C@@H](C)Br)CC2=O	587456004	IPFCYIOJDCVJQU-OYLFLEFRSA-N	445.397	6.286	50	1	IKGF	
CC(C)(CCl)C(=O)Nc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497674	KHOVFXAOIVFRDJ-VWLOTQADSA-N	425.956	5.650	50	1	IKGF	
Cc1cc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1F	587554469	DJPPQUSTIMXGBA-KNQAVFIVSA-N	443.268	5.092	50	1	IKGF	
CCc1c([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)[nH]c(C)c1C(C)=O	587684884	MRSVFMNJJYIPNM-WVDJIFEKSA-N	441.772	5.006	50	1	IKGF	
Cc1ccc([S@](=O)C2=C(c3ccco3)OC(N)=C(C#N)[C@@H]2c2ccc(Cl)cc2)cc1	1857645051	AWAGNTISKRWOIG-WRGVRERRSA-N	436.920	5.226	50	1	IKGF	
Cc1ccc2nc(-c3ccc(N4C(=O)[C@H](Cl)[C@H]4c4ccc(Cl)cc4)cc3)sc2c1	1662774	RUOMUWZHOSWMCW-NHCUHLMSSA-N	439.367	6.620	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@@H](c3ccccc3)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	101301852	SPGVMOVJOUDMNM-GAGQYOGGSA-N	442.474	5.515	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(C[C@@H]3CCCO3)c1C)CC2=O	587461193	QNGGTQWPIDBZFV-XDHUDOTRSA-N	431.960	5.042	50	1	IKGF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@H]2Br	587538299	OYHSVCPZQFAIOW-HNMYBCAHSA-N	443.337	5.312	50	1	IKGF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(CCCl)c1ccccc1	961751957	UBGHDDFWDDFFFH-RUZDIDTESA-N	426.988	5.710	50	1	IKGF	
C[C@]12CC[C@H]3[C@@](CC[C@H]4[C@](C)(C(=O)O)CCC[C@]34C)(C/C1=N/NC(=O)c1ccncc1)C2	1772618575	MOSRHJAYBXETJQ-KUPCQDICSA-N	437.584	5.055	50	1	IKGF	
CC(C)[C@H](C)C=C[C@@H](C)[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356578959	LXIJTUMNXIROPP-XTBQXGNTSA-N	444.656	5.589	50	1	IKGF	
COC(=O)C[C@]1(C)C[C@@](C)(C[C@H](C)CCCC/C=C/CC/C=C\c2ccccc2)OO1	42834871	WRRKXRPXPWHLPK-MKYDZKCVSA-N	428.613	7.055	50	1	IKGF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)C/C=C/[C@@](C)(CCC=C(C)C)OO	169636586	OZLIGIODXZGLIU-SNUGTMMRSA-N	442.728	10.073	50	1	IKGF	
C[C@H](Cl)C(=O)Nc1ccccc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586986211	PJGOKLLUBQFWCA-ZDUSSCGKSA-N	428.875	5.385	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1ccccc1NC(=O)[C@@H](C)Cl)O2	587374401	XQDMJJXAAIODCC-CPJLOUKISA-N	434.923	5.052	50	1	IKGF	
O=C1C[C@](CBr)(c2ccc(N3CCCC3)cc2)Oc2c1ccc1c2CCCC1	587496998	BFBCLZAJYZUUMB-DEOSSOPVSA-N	440.381	5.421	50	1	IKGF	
COc1cc(OC)c([C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CCl	587540762	BPUVZAPUWVNKTI-URXFXBBRSA-N	440.879	5.025	50	1	IKGF	
C=CCn1c(C)cc([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587688303	KYQGTYFOSRCPTG-ODXCJYRJSA-N	425.773	5.209	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)([C@H](Cl)N=O)N1	587689314	RRGYRFMKMASJTL-TVNTUTRRSA-N	432.120	5.351	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(F)c2CBr)N1	587718752	JJXXNJZFNWLNSF-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
CCCCC(CCCC)N(NC(=O)c1ccccc1Cl)C(=O)c1cc(C)cc(C)c1	43076404	WTSRGJOJMDIYPI-UHFFFAOYSA-N	429.004	6.493	50	1	IKGF	
CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(/C=N/NC(=O)c3ccncc3)c2c1	45498146	IZKPRMIPLVJSEZ-OGLMXYFKSA-N	426.520	5.345	50	1	IKGF	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)C1	98084116	WTPQXGGCSJGDAW-LEYZRSIQSA-N	427.470	6.467	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34CC[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	255208637	DZFYGGVWPAFWGC-LEOBWYFPSA-N	428.657	6.618	50	1	IKGF	
Fc1cccc(Cl)c1-c1c(CCl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626087	QMJJCVHQPNQVBK-UHFFFAOYSA-N	430.150	7.404	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)ccc1CBr	587875308	RIGVYPNLDXTPAF-UHFFFAOYSA-N	445.571	5.252	50	1	IKGF	
COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3C(=NNC(N)=O)C[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C	2356320063	CQCNMHGZPMKDSP-BYPYNDPOSA-N	445.648	5.259	50	1	IKGF	
COc1cccc(-c2cc([C@@H](Br)c3ccccc3)nc3c2oc2ccccc23)c1	587357990	AAIQDIHKBVJXFG-QHCPKHFHSA-N	444.328	7.141	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(-c4ccc5c(c4)CCC5)c1C)[C@@H](C2)C3=O	587416734	DKERCIOFEOUKQR-HOFKKMOUSA-N	447.962	5.473	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1c(C(=O)OC)c(C)n(C(C)C)c1C)CC2=O	587459801	PULYSPBHQGQEDT-XMMPIXPASA-N	447.959	5.230	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)([C@H](Cl)c1ccc(C)cc1)CC2=O	587460620	UXKJQRXFXBMDOP-KAYWLYCHSA-N	434.963	6.802	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCBr)(c2ccc(F)cc2)N1	587734256	UTDPXYVWARLDLQ-ZMZPIMSZSA-N	445.145	5.290	50	1	IKGF	
C=C[C@](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	2356524237	WLNWTSOEOWZEGI-VDVYFPPKSA-N	444.700	7.413	50	1	IKGF	
Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccco3)C3=C(O)CC(C)(C)CC3=N2)cc1	102771562	GCKXHVUYWJZCDL-JOCHJYFZSA-N	447.560	5.865	50	1	IKGF	
CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C/C(C)=C\C=C/C=C(C)/C=C\C=C(C)\C=C/C=O	206383307	ZXEPHOYZDSLBJV-QSOIGZGWSA-N	442.687	9.444	50	1	IKGF	
C=C(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)OO4	255236858	MSFASZXZLNRTBR-UXTFUEMPSA-N	426.641	6.394	50	1	IKGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1	587187495	HSTGLAQPAUUUQG-SFQUDFHCSA-N	448.935	5.390	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(CCc2ccccc2)N1	587672117	CYBHWDJEZXMXRG-BFUOFWGJSA-N	441.182	5.345	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(CCl)c(C#N)c3ccccn23)N1	587686271	UAGWPYNDQSNBSY-JEOXALJRSA-N	432.724	5.075	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(CBr)ccc2F)N1	587721485	WCPGLHQQWNCSIY-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
CCc1cccc2c([C@@]3(CCl)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c12	587546322	VYWSODUOMCQJDF-PXDATVDWSA-N	433.891	5.532	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(F)cc2F)N1	587724608	KHPMCGHRBJEFJD-HUTHGQBESA-N	449.108	5.039	50	1	IKGF	
C[C@@H]1CC[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)[C@@H](Br)C1	962952516	IOBPZBFAAHBRJD-XVGQJIODSA-N	432.324	5.136	50	1	IKGF	
Cc1cc2nc(-c3ccc(C(=O)NNC(=S)Nc4ccc(Cl)cc4)cc3)[nH]c2cc1C	1857612972	KEBZTXVQVARHBL-UHFFFAOYSA-N	449.967	5.132	50	1	IKGF	
CCCCO[P@](=O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1O	3670714	CQRSSOQBGSLPHQ-GDLZYMKVSA-N	428.405	5.084	50	1	IKGF	biogenic
COc1ccc2[nH]c(/C=C/C(=O)N3C[C@H](CCl)c4c3cc(N)c3ccccc43)cc2c1	27082820	PLJTTZLWWWJWOV-FSNWXROXSA-N	431.923	5.294	50	1	IKGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si](C)(C)CBr	195477502	WASDDOBMLOQVSW-MHMIHQHRSA-N	447.489	5.165	50	1	IKGF	
C=C[C@H]1C[C@H](C=C)OP(=O)(O[C@H]([C@H](C)C=C)[C@H](C)CO[Si](C)(C)C(C)(C)C)O1	198500240	NFUUSZMLKYYKLR-SWBPCFCJSA-N	430.598	6.506	50	1	IKGF	
CCCCS(=O)(=O)N[C@H](c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)C(C)C	586933097	MQBMDLQTXCMCOR-AWEZNQCLSA-N	435.484	5.637	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587325019	WGCIJLMIBXOOSZ-DKEVXLODSA-N	436.870	5.289	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1ccc(-c4ccccc4)cc1)[C@@H](C2)C3=O	587414512	VXSTYGBWGLJDHN-RDPSFJRHSA-N	435.317	5.400	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2ccc(C(=O)Cl)cc21	587460212	SFFSDMYJTABPKM-SANMLTNESA-N	446.886	5.177	50	1	IKGF	
CC(C)=CCC[C@]1(C)/C=C/[C@@H](OC(=O)C=C(C)C)[C@](C)(O)/C=C/C(=O)/C(CCl)=C\C1	1772632053	XWSTXVXVPFMVSJ-QYGPLFBNSA-N	435.004	5.619	50	1	IKGF	
CSc1nc(NCc2ccccc2Cl)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	28862065	XNWHPCMDUYIUSL-GOSISDBHSA-N	444.391	5.794	50	1	IKGF	
N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4s3)cc2[C@H]1c1ccc(Cl)cc1	64448129	LZZSGFCHYRTRPD-OAQYLSRUSA-N	447.972	6.319	50	1	IKGF	
O=C(N/N=C/C1CCCCC1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2Cl)n1	73157573	VXFPSCGPYIXKFU-JFLMPSFJSA-N	430.939	6.332	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@H](C)Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587322659	HWQLYMSSRLQITB-IAVPUSHASA-N	449.909	6.203	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](C2CC2)([C@H](Cl)c2ccccc2F)[C@H]1c1ccc(F)cc1	587330389	HCMKJROZYUIQKM-CAOCKLPOSA-N	440.873	6.158	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1)([C@@H](Br)CC)CC2=O	587450564	GDIFIBBHENUEDD-UNMCSNQZSA-N	433.342	5.388	50	1	IKGF	
Cc1ccc(C)c([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587537499	GKEBBUPGNANEAZ-NFBKMPQASA-N	439.305	5.261	50	1	IKGF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@H]2Br	587538301	OYHSVCPZQFAIOW-LADCGHBOSA-N	443.337	5.312	50	1	IKGF	
CC1(C)[C@H]2CC[C@@]1(CBr)[C@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587538708	RKHFOBSKFYUZDO-KLLUNRAKSA-N	443.337	5.314	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCBr)c1ccc(F)cc1	587573015	UPMYRZMLNLCMCV-SIKLNZKXSA-N	443.268	5.173	50	1	IKGF	
Cc1ccccc1[C@@]1(CBr)N[C@@H](C)Cc2ccc(F)c(Br)c21	587673173	LAXBBZHLWCDGMB-KPZWWZAWSA-N	427.155	5.069	50	1	IKGF	
Cc1cc([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1C1CC1	587688028	JLPDSOLJAFCKGX-GIPWTMENSA-N	425.773	5.358	50	1	IKGF	
COc1cc2c(cc1OC)[C@@]1(c3ccccc3-c3c(C(=O)Cl)cccc31)N(C)[C@H](C)C2	962639710	QSANMLHFMZMWEG-WZQKQDCOSA-N	433.935	5.232	50	1	IKGF	
COc1ccc(Cl)c2c1CCN[C@@]2(CCl)c1cc(C)n([C@@H](C)c2ccccc2)c1C	963269210	GDKYUMQHXKOWKN-GKVSMKOHSA-N	443.418	6.004	50	1	IKGF	
C=C[C@](CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C)(OO)C(C)C	2356506696	OGDRGCKZHFIIHA-LZOUSNCLSA-N	444.700	7.413	50	1	IKGF	
O=C(C[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1)C1CC(Cl)C1	100638860	MRKQTFLUXXFCQB-IVCWUUCSSA-N	446.031	5.768	50	1	IKGF	
CCOc1ccc([C@]2([C@@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587323641	LRGLGWLEQOBISB-JQRIVJTKSA-N	440.898	5.812	50	1	IKGF	
CCOc1ccc([C@]2([C@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587323651	LRGLGWLEQOBISB-ZFNHMYRTSA-N	440.898	5.812	50	1	IKGF	
COc1cccc(-c2cc([C@H](Cl)C(=O)Nc3ccccc3)nc3c2oc2ccccc23)c1	587358991	VXCYEBXLANJDFQ-QHCPKHFHSA-N	442.902	6.575	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CSC#N)(c2sccc2Cl)N1	587846976	VPWPZMGYRQHZKB-FVMDXXJSSA-N	431.783	5.295	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3cc(F)cc(F)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587057638	VYDJJHNUFGCAIZ-AUWJEWJLSA-N	443.284	6.620	50	1	IKGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1	587187095	BWOSZFBYUZMBMB-ATVHPVEESA-N	448.935	5.390	50	1	IKGF	
O=C1C[C@@](CBr)(c2cccc(Cl)c2Cl)Oc2c1ccc1c2CCCC1	587497322	BYHADEXMBHHDBJ-HXUWFJFHSA-N	440.164	6.128	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccccc1F	587500909	DXTJYYSZOPLWJL-AREMUKBSSA-N	437.942	6.212	50	1	IKGF	
Fc1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2CCBr)cc1	587622648	QKFGQQDPGDFDPJ-UHFFFAOYSA-N	437.110	5.550	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(F)cc2F)N1	587724986	MRMUDJVZMMAPTA-XYZCENFISA-N	449.108	5.039	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSC#N)(c2sccc2Cl)N1	587847386	XBHGLOUUKVHXPZ-XXFAHNHDSA-N	431.783	5.295	50	1	IKGF	
CCC[C@]1(CCl)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963026843	WVSXTGHGAKDIAU-CVDCTZTESA-N	445.346	5.207	50	1	IKGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	2356389551	ZDQRDEJLQISWGS-SGJHLFKVSA-N	438.696	7.722	50	1	IKGF	
CSc1nc(NCc2ccccc2Cl)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	28862067	XNWHPCMDUYIUSL-SFHVURJKSA-N	444.391	5.794	50	1	IKGF	
CC(C)(Cl)[C@@H](Br)CC[C@](C)(Cl)[C@@H](Br)CBr	195509056	XFBFFDLDUMHHMB-NRPADANISA-N	447.864	5.703	50	1	IKGF	
Cc1cc(C)c([C@]2([C@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1C	587322665	HYDWGWRSKLAIHU-CIHKJSBTSA-N	438.926	6.338	50	1	IKGF	
COc1cccc(-c2c(CCCl)c(-c3ccc(O)cc3)nc3c2oc2ccccc23)c1	587359258	XBDXPVDBEZQVGW-UHFFFAOYSA-N	429.903	6.811	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](Br)Cc1cccc(Cl)c1F)O2	587386262	UYRURZAIXVMZFW-VQIMIIECSA-N	426.713	5.100	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2cc(Cl)sc2Cl)N1	587847066	WCZWMHLZFQRITA-ZIDLFYJRSA-N	443.596	5.973	50	1	IKGF	
C/C(=C\c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)C1CCCCC1	587968852	VEICDELHJBEXQD-JXMROGBWSA-N	445.295	7.966	50	1	IKGF	
BrC[C@]1(c2nccc3ccccc23)NCCc2cc(-c3ccccc3)ccc21	962663202	GAPSCVBIHVNIJC-VWLOTQADSA-N	429.361	5.686	50	1	IKGF	
BrC[C@]1(c2coc3ccccc23)c2ccsc2CCN1Cc1cccnc1	962999546	SFPOFERBQAQMIG-JOCHJYFZSA-N	439.378	5.586	50	1	IKGF	
CC[C@H]1O[C@@H]2c3ccccc3[C@@](C)(CBr)O[C@@H]2[C@H]1OCc1ccccc1F	103281940	TYXVJLYMBZWVTM-LXHROKJGSA-N	435.333	5.270	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1oc3ccccc3c1C)CC2=O	587456005	IPKPXDKGXJEFLU-JOCHJYFZSA-N	429.310	5.655	50	1	IKGF	
C[C@@H](Br)[C@]1(c2ccc(C(C)(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587496894	APEOJJSBUPUOOE-CPJLOUKISA-N	441.409	6.507	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2cccc(Cl)c2)N1	587673120	KLSPORNBPGHIMX-BTDLBPIBSA-N	447.573	5.414	50	1	IKGF	
CCO/C(O)=C1\C(C[S@](=O)c2ccccc2)=NC(C)=C(C#N)[C@H]1c1ccccc1Cl	40447698	DBYHRSWKYKQMSB-JMKVSUGTSA-N	440.952	5.290	50	1	IKGF	
O=C1C[C@](CBr)(c2ccc3c(c2)CCCC3)Oc2c1ccc1c2CCCC1	587498098	FNLNLQXOTZOYDJ-DEOSSOPVSA-N	425.366	5.700	50	1	IKGF	
N#CSC[C@@]1(c2sccc2Br)CC(=O)c2ccc3c(c2O1)CCCC3	587529977	BZLIODJSROGMBA-LJQANCHMSA-N	434.380	5.464	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(Cc2c(F)cccc2Cl)N1	587716785	DWEPMTCLGBJVIS-YPMLDQLKSA-N	435.139	5.592	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](C=C(C)CC=CC(C)C)O3)O[C@H]2C=C1C	2356425076	FCLKORKHENJDLC-XCRFIODOSA-N	440.580	5.389	50	1	IKGF	
COc1ccc(-c2cc(C[C@H](C)Br)ccc2O)cc1C[C@@H](C)Br	70463299	GIWVHEJUUAATKM-QWHCGFSZSA-N	442.191	5.720	50	1	IKGF	
[C-]#[N+][C@@H](c1cccc(C#Cc2cc(Cl)ccc2OC)c1)S(=O)(=O)c1ccc(C)cc1	587917720	RIRMSRCGOMEOKE-XMMPIXPASA-N	435.932	5.449	50	1	IKGF	
CC(=O)N(/N=N\c1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N	27992745	AKKJWTHXNQPBED-DQSJHHFOSA-N	425.292	5.519	50	1	IKGF	
C[C@]1(CCCCCCCCCCCCc2ccc(O)cc2)C[C@@]2(C)OC(=O)C[C@H]2OO1	96086017	QRPPIDRCLPPPDS-DMTNHVFBSA-N	432.601	6.411	50	1	IKGF	in-vitro
N[C@@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587079598	JHZHRLFFXXCQTK-ZDUSSCGKSA-N	436.837	6.598	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccccc1CC[C@H]2Br	587686570	WPWDGKLCPTXNGD-ZBJVWZGCSA-N	439.166	5.076	50	1	IKGF	
COc1ccc([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl	587688194	JOJMPRKESZGDGP-YPMLDQLKSA-N	433.148	5.267	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccsc1CC[C@@H]2Br	587859370	WECCLLBFMAAQKH-RSKJOKDDSA-N	445.195	5.137	50	1	IKGF	
CO[P@](=O)(c1ccccc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1	44418643	KDDZFAMHBWRFCE-SSEXGKCCSA-N	448.484	5.125	50	1	IKGF	
CNC(=O)N(/N=N\c1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N	100980309	YWTRWASEJOOKRU-ZIADKAODSA-N	440.307	5.312	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587328216	UDMBIZHPTXRLHG-ZJSXRUAMSA-N	441.886	5.172	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(-c3cccc(C)c3)c1C)CC2=O	587458954	GEVIFNWMYHLFTH-AREMUKBSSA-N	437.967	6.160	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(S(F)(F)(F)(F)F)cc1	587573185	YHNKRWQHVWHXID-YLJYHZDGSA-N	444.377	6.753	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc(-c3ccccc3)cc2)N1	587682452	CKFWLAMRIUPNKS-NPMXOYFQSA-N	444.775	6.272	50	1	IKGF	
C=C(C)[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)OO	2356565526	ZCYAJVHKULICIB-BISXPVKDSA-N	430.629	5.956	50	1	IKGF	
C[C@@H]1O[C@H](C=C=CBr)C=C[C@@H](Cl)CC2=CC[C@H](Br)[C@@]1(C)O2	2356762427	XPMLCFUIUABHBX-LXCXCXCJSA-N	438.587	5.218	50	1	IKGF	
COc1cccc(-c2cc(-c3cc(F)cc(CCl)c3O)nc3c2oc2ccccc23)c1	587360587	PGRWCSLFQDFDIO-UHFFFAOYSA-N	433.866	6.907	50	1	IKGF	
COC(=O)CCCn1c(C)cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587498800	OPXFHTZLXKLKDC-RUZDIDTESA-N	443.971	5.036	50	1	IKGF	
COC(=O)C[C@]1(O)OO[C@](C)(C[C@H](C)CCCCCCCCc2ccccc2)C[C@H]1C	2356611063	HSOZFFZZJNQVGR-QMWXCIFZSA-N	434.617	5.984	50	1	IKGF	
COC(=CC(=O)N(C)[C@H](C[C@H](C)CCl)c1nccs1)C[C@@H](C)C(Cl)Cl	2356786531	AVMMIEHCXHHKLE-OUCADQQQSA-N	427.825	5.268	50	1	IKGF	
C/C(=C\[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4)[C@H](C)C(C)C	255198030	BEFYGZGLHDYVIF-YPQQYYBDSA-N	442.684	6.864	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1ccc(C2CCCCC2)cc1	587546696	XGCWPUBYWYVNEC-SQHAQQRYSA-N	448.946	6.536	50	1	IKGF	
Cc1ccc([C@@]2(CCCCCl)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1	962705297	VROPNRGWEQMAOI-TZIWHRDSSA-N	443.868	5.405	50	1	IKGF	
COc1ccc(Cn2cc(/C=C(\C#N)C(=O)c3c[nH]c4cc(F)ccc34)c3ccccc32)cc1	299830570	XGCCYVQYQMUEJD-XDHOZWIPSA-N	449.485	6.108	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1cc(C)n(-c3ccccc3)c1C)([C@H](C)Cl)CC2=O	587457705	BJMKQSZQPBTUBE-QYBDOPJKSA-N	437.967	6.240	50	1	IKGF	
N#CSC[C@]1(c2ccc(Br)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587530803	DYZFVNFNDHKICK-NRFANRHFSA-N	428.351	5.403	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1[C@@H](C)c1ccccc1	587499236	RZAXJANMBCKEPQ-VKGTZQKMSA-N	448.006	6.693	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2cccc(C(F)(F)F)c2)N1	587714385	PULYJVNPNYYHIK-BTDLBPIBSA-N	436.674	5.624	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3ccc(Cl)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587056613	PXACDTSDACYPSU-DHDCSXOGSA-N	441.749	6.995	50	1	IKGF	
COc1ccc(-c2nnc(-c3ccc4nc([C@@H](Br)C(C)(C)F)[nH]c4c3)o2)cc1	587086658	FYORRPKGLYHERM-MRXNPFEDSA-N	445.292	5.473	50	1	IKGF	
COc1cc([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCCCl	587684054	JYPITSDKJFWKDD-ODXCJYRJSA-N	442.756	5.228	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(F)cc2F)N1	587724985	MRMUDJVZMMAPTA-XLFHBGCDSA-N	449.108	5.039	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3C(=O)C[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@@]21C)OO5	2356428430	LJBJXGTWGWODIW-ZIWBSILISA-N	442.640	5.941	50	1	IKGF	
CCCCCC(=O)Nc1ccc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587498537	OCXQJUAERMDVFS-SANMLTNESA-N	439.983	6.184	50	1	IKGF	
COc1ccc([C@]2([C@@H](C)Br)c3ccc(F)cc3C[C@@H]3CCCN32)cc1Cl	963102190	KKTXQVSYQUNXRZ-GQNMWPQZSA-N	438.768	5.535	50	1	IKGF	
CN1CCc2c(Br)cccc2[C@@]1(CCCCCl)c1ccc([N+](=O)[O-])cc1	963289432	MUDPVGKWABOTOO-HXUWFJFHSA-N	437.765	5.498	50	1	IKGF	
CO/C(=C/C(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1)C[C@H](C)C(Cl)Cl	85847010	AOEGCPSVMLZAOC-ITRHSTPOSA-N	427.397	5.246	50	1	IKGF	
COc1ncc(F)cc1-c1nc2c(Br)cc(S(F)(F)(F)(F)F)cc2[nH]1	587176429	UAGMOXQKCYPPIT-UHFFFAOYSA-N	448.186	6.193	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587325488	YDRHDAIUCKXCPD-DFTDMARZSA-N	431.290	6.066	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@]2(CCCCCCCCCC[C@H]2Cl)[C@@H]1c1ccc(F)cc1	587326404	BQFHZGVTKBQOHR-MZKUHISZSA-N	444.974	7.151	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc3c(c1)CCC3)([C@H](C)Br)CC2=O	587455397	BKPDQCJTHCQBAI-PSLXWICFSA-N	429.354	5.478	50	1	IKGF	
C[C@@H](Cl)C(=O)Nc1c([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)oc2ccccc12	587500268	ZRNVJWKCZKYQJM-PWECECGKSA-N	437.923	5.758	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)(C(Cl)Cl)N1	587685615	AHEKNSVNESYUMS-HUTHGQBESA-N	437.567	5.823	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2c[nH]c3cc(F)ccc23)N1	587737292	YZDLSQFZUYJNME-GIGQVBGESA-N	425.704	5.225	50	1	IKGF	
C[C@@H](CC=CC(C)(C)OO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356525496	QQEUWBZMBRKWBL-CMGXLVNCSA-N	430.629	5.956	50	1	IKGF	
CC(=O)N[C@@H](CCCC#CCC(Cl)Cl)CCCCCCC(Cl)(Cl)Cl	85836106	VCFLVBCNLOSBCN-HNNXBMFYSA-N	437.666	6.569	50	1	IKGF	biogenic
CO[C@]1(C)C[C@@H]2C(=C(C=O)[C@H]3C[C@](C)(CC[C@H]3C(C)C)[C@H]2/C=C/OC(=O)C=C(C)C)O1	195952544	JXTSCYYSAKVTKY-APLSZBHBSA-N	430.585	5.570	50	1	IKGF	
Cc1cccc([C@@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587674720	ZRHNNYOAHOPFBG-KZULUSFZSA-N	427.155	5.069	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(CCl)c(C#N)c3ccccn23)N1	587686530	VOURNUMMWAAMIA-WLRWDXFRSA-N	432.724	5.075	50	1	IKGF	
NNC(=O)c1ccc2nc(Cc3ccc(-c4cccc(OCc5ccccc5)c4)cc3)[nH]c2c1	587783937	JNSKDKKYPDIXJN-UHFFFAOYSA-N	448.526	5.003	50	1	IKGF	
N#C/C(=C/c1cccs1)c1nc(-c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cs1	587923582	XXUWUXAOEPCCJI-VBKFSLOCSA-N	427.529	7.223	50	1	IKGF	
CCCCC/C=C\C/C=C\C/C=C\C[C@@H](I)[C@H]1CCCC(=O)O1	14724152	FCRONHVVGUHKJB-GMKBZGQBSA-N	430.370	6.305	50	1	IKGF	
CCOc1ccccc1-c1cc(NC(=O)C(Cl)Cl)cc(-c2ccccc2OCC)c1	95564346	VPWSRESQENSZOH-UHFFFAOYSA-N	444.358	6.560	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@]21C	195521712	UDKXRKKPBOEFRD-CVVROJEVSA-N	432.645	5.878	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1ccc(Br)c(F)c1)CC2=O	587469017	ZUWNEVKXNDHTCL-IBGZPJMESA-N	427.697	5.346	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc(Br)cc2)N1	587683672	VNOTVOOYFKGXSA-DYZYQPBXSA-N	447.573	5.367	50	1	IKGF	
O=C(NNc1ccnc2cc(Cl)ccc12)c1ccccc1/N=C/C=C/c1ccccc1	1772622437	ZUDRVAYFCPZKFU-FBLKOXEQSA-N	426.907	6.061	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@H](O)CC1(C)C	2356601335	SPBPMWXNKPPVSX-VMPREFPWSA-N	432.648	7.549	50	1	IKGF	
O=C(OCCBr)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1	71329509	BCEIUTLCJLZQGM-UHFFFAOYSA-N	432.116	5.769	50	1	IKGF	
Cc1cccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587321746	KOLRCEQSIKJDLW-GGAORHGYSA-N	441.296	5.489	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(-c3ccc(C(C)C)cc3)c1C)O2	587373507	RFLBMDYYRCAHLU-AREMUKBSSA-N	436.983	6.208	50	1	IKGF	
CC(C)(CCl)C(=O)Nc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497673	KHOVFXAOIVFRDJ-RUZDIDTESA-N	425.956	5.650	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1[C@H](C)c1ccccc1	587499223	RZAXJANMBCKEPQ-GDJIYFAZSA-N	448.006	6.693	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@@H](Br)c3ccccc32)N1	587685522	UBBQNOSOQRCUSU-MAZCYNQFSA-N	425.139	5.206	50	1	IKGF	
CC(C=O)=CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356555465	WQGJXPXTLGQILL-ZFBDSDMXSA-N	440.712	7.348	50	1	IKGF	
O=C(NN=C(c1ccccc1)c1ccccc1Br)c1cc2ccccc2cc1O	2356596516	JJZLXOLFWIMDKE-UHFFFAOYSA-N	445.316	5.490	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C	2356617169	TUSQPOXZYYVVMH-CCNCKIRNSA-N	448.647	6.904	50	1	IKGF	
C[C@@H](c1ccc(CBr)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1	586974641	YAOPQYYRLDXKMX-QMMMGPOBSA-N	429.543	5.421	50	1	IKGF	
CCCCCC(=O)Nc1ccc([C@]2(CCl)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587461701	SJAJXZXBKBMHCV-RUZDIDTESA-N	443.971	5.963	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)([C@H](C#N)c1nc3ccccc3s1)CC2=O	587493774	GQCWSSOUCFJTBM-IVZQSRNASA-N	426.925	5.205	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(-c3nccs3)c1C)CC2=O	587495961	QOSANCARHWVLOR-QFIPXVFZSA-N	430.957	5.308	50	1	IKGF	
COc1ccc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br	587506491	YPYBCDQSISZLRX-OAQYLSRUSA-N	435.745	5.436	50	1	IKGF	
COc1cc(OC)c([C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CCl	587540759	BPUVZAPUWVNKTI-QPPBQGQZSA-N	440.879	5.025	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@@H](C)Cl)N[C@H](C)Cc2cc(Br)c(F)cc21	587689302	RNIDJOWVLLMKOP-VOZDBPFOSA-N	435.768	5.783	50	1	IKGF	
CCOc1ccc(/C=C2\CCc3c([nH]c4ccc(C)cc34)\C2=C(\C#N)C(N)=O)cc1OCC	1857567190	SPMDPNJKHGNZAM-NQWGEATPSA-N	441.531	5.066	50	1	IKGF	
CCc1ccc(CC)c([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587325231	CZDQIGIWRDKPGI-AHWVRZQESA-N	438.926	6.149	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2cccc(F)c2)[C@@H]1c1ccc(F)cc1	587334140	LNGBFYRSMHQQKD-IRLDBZIGSA-N	445.259	5.320	50	1	IKGF	
O=C1C[C@@](CBr)(c2cc(F)c(F)cc2F)Oc2c1ccc1c2CCCC1	587508510	WDYYIBCNWXDKLE-HXUWFJFHSA-N	425.244	5.238	50	1	IKGF	
COc1ccc([C@]2([C@@H](C)Br)c3c(F)cccc3C[C@@H]3CCCN32)cc1Cl	963119083	ZAZVWFWYSJVXLM-ZQWRNJAYSA-N	438.768	5.535	50	1	IKGF	
CC(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)CCC[C@@]21C	2356854000	BQLTUQYMBOALHS-IWOFBJJHSA-N	437.536	5.825	50	1	IKGF	
C=C(c1ccc2ccccc2c1)C1CCC2(CC1)CO[C@H](Nc1ccc(Cl)cc1)OO2	64448111	BHIXCTSNVBXUDC-GXJVVJEWSA-N	435.951	6.810	50	1	IKGF	
CCCCC[C@@H](O)c1ccc([C@H]2[C@H](Cl)C[C@@H](Cl)[C@@H]2C/C=C\CCCC(=O)O)cc1	138580312	ZZPVJHFTTJXWMD-YFUYLENFSA-N	441.439	6.820	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	586974230	SYASDUNLDGLXNL-SECBINFHSA-N	434.206	5.659	50	1	IKGF	
COc1cccc(-c2cc(-c3ccccc3NC(=O)CCl)nc3c2oc2ccccc23)c1	587358598	SDZJLKSCXQPNQT-UHFFFAOYSA-N	442.902	6.501	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2cccc(C(F)(F)F)c2)N1	587710800	FGBLWCFRLJQMDR-DYZYQPBXSA-N	436.674	5.624	50	1	IKGF	
Cc1ccc2c3c(cc(-c4ccc(OCCCCl)cc4O)nc13)-c1ccccc1C2=O	586993777	OKSDYEIRQVSSTC-UHFFFAOYSA-N	429.903	6.135	50	1	IKGF	
Cc1cc(F)c([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1F	587335274	QMIZLFQNMBMZPI-FYYLOGMGSA-N	432.825	5.611	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(Cl)cc1F	587335488	RAAIFSOWSMSRJJ-GMAHTHKFSA-N	449.280	6.125	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@H](C)Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587543336	KHSCKSBKCUZKIY-YBJNYKISSA-N	433.891	5.666	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(CCC2CCCC2)N1	587674250	VJBXNSOEFDDCRG-XIKOKIGWSA-N	433.203	5.683	50	1	IKGF	
FC(F)(F)c1ccc([C@@]2(CCCCl)NCCc3cc(-c4ccccc4)ccc32)cc1	962668691	NWHVVDRDFTUPJF-XMMPIXPASA-N	429.913	6.781	50	1	IKGF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCCCl)c1cc(F)ccc1O	963196783	RCZGTWFSRYXLNU-AHWVRZQESA-N	434.942	5.917	50	1	IKGF	
Cc1cc([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)c(F)cc1Cl	587509113	XBHWSJZADNGZAQ-NRFANRHFSA-N	437.736	5.922	50	1	IKGF	
Cc1c(C)c(C)c([C@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1C	587544903	PMOGGRDFYALWFQ-OZXSUGGESA-N	436.935	6.030	50	1	IKGF	
C[C@@]1(c2ccc(NC(=O)CCCCl)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1	962723137	ZXZINAUQLVHATC-YADARESESA-N	447.019	5.410	50	1	IKGF	
ClC[N@@+]12CCCC/C=C\CC[C@@H]3C=C4CN(CCCC/C=C\CC[C@H](C1)[C@H]4CC2)C3	1772580379	CLFKMGFPTHCORB-ZEKUIIQNSA-N	432.116	6.534	50	1	IKGF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@]2(C#N)O[Si](C)(C)C)C1	2356467556	VSNTYDAJMLTELQ-YDHFMQRRSA-N	429.677	5.995	50	1	IKGF	
C=C(C)[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OO	2356565527	ZCYAJVHKULICIB-IAGLSZHISA-N	430.629	5.956	50	1	IKGF	
CCCCC(CCCC)N(NC(=O)c1ccc(CC)cc1)C(=O)c1ccccc1Cl	43068326	ICLNGRBABJNEQB-UHFFFAOYSA-N	429.004	6.439	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Oc3ccc(C(F)(F)F)cc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	103105637	RZVYJPLOSDQGFB-DLJUDYGDSA-N	428.447	5.292	50	1	IKGF	
COc1ccc([C@@H]2CC3=NC(C)=C(C#N)[C@@H](c4ccc(Cl)c(Cl)c4)C3=C(O)C2)cc1	103521236	YPIGBGUOZJCEFI-WAIKUNEKSA-N	439.342	6.727	50	1	IKGF	
CSc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1NC(C)=O	587530118	BBHHFIOGZPGYLU-HSZRJFAPSA-N	429.969	5.345	50	1	IKGF	
Cc1cc([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1C(C)C	587688335	LKUWXQXOTMIHIG-ODXCJYRJSA-N	427.789	5.604	50	1	IKGF	
C=C(C)[C@@H](CCC(C)=CCc1c(OC)ccc(C(=O)C=Cc2ccc(O)cc2)c1O)OO	2356459620	SOKWXXDRCDOQDT-XMMPIXPASA-N	438.520	5.706	50	1	IKGF	
CCCCC[C@@H](/C=C/[C@@H]1CC(=O)C[C@H]1O[Si](C)(C)C(C)(C)C)OCOCCOC	195514141	UOHYGYKCCYPZLJ-JOPAUUNSSA-N	428.686	5.498	50	1	IKGF	
N#CSC[C@@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587369900	REXHFBGJXUGFGN-GMAHTHKFSA-N	439.895	5.653	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2cc(F)ccc2F)N1	587721471	VYEAZCICFQULDW-HUTHGQBESA-N	449.108	5.039	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(F)c1N=C=S	587891586	BERJSNDSYOLUFK-UHFFFAOYSA-N	427.715	5.231	50	1	IKGF	
FC(F)(F)c1cc([C@H]2NCCc3cccc(-c4ccccc4)c32)ccc1CBr	962675587	XNSYTPWEPFGLOK-JOCHJYFZSA-N	446.310	6.502	50	1	IKGF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](CBr)(c2sc3ccccc3c2C)N1	962943229	GENPZMJVVCMOHY-CMJOXMDJSA-N	439.422	6.254	50	1	IKGF	
C[C@@H]1C=CC[C@H](Br)[C@H]2C[C@H](Cl)[C@@H](C[C@@H](C=CC=CBr)O1)O2	2356559504	IWDNSNQPVYRRTQ-OWDFPOFWSA-N	440.603	5.103	50	1	IKGF	
CCOC(=O)N(NC(=O)c1c(OC)c(-c2ccccc2)nc2ccccc12)c1ccccc1	36311297	JRCIRGWGKHTGGN-UHFFFAOYSA-N	441.487	5.218	50	1	IKGF	
COc1ccc(-c2cc(C[C@@H](C)Br)ccc2O)cc1C[C@@H](C)Br	70463300	GIWVHEJUUAATKM-CHWSQXEVSA-N	442.191	5.720	50	1	IKGF	
CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NC[C@H](CBr)S2)cc1	82052551	TUSLENPNMNTDHM-FQEVSTJZSA-N	431.443	5.853	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1	586974581	YAOPQYYRLDXKMX-MRVPVSSYSA-N	429.543	5.421	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cn(Cc2c(F)cccc2Cl)nc1N=C=S	587915675	SKPRWGTZGFFPOE-UHFFFAOYSA-N	432.307	5.520	50	1	IKGF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@@]5(CC(=O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4)C(C)C	1857631620	IXPZBXBCBXPPFL-ZYWJQLBPSA-N	442.684	7.296	50	1	IKGF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	153033189	ZXLHLARUMBTBPX-GDDJFQTCSA-N	446.716	7.493	50	1	IKGF	
C=C[C@](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]3CC[C@@]21C)(OO)C(C)C	169621477	YVYRGSJZQBXVTI-WVGUTMKLSA-N	446.716	7.493	50	1	IKGF	
Cc1cc(C)c(C)c([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587330046	ZZECPNNXNCQVSE-AHWVRZQESA-N	438.926	6.258	50	1	IKGF	
O=[S@@](Cc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)CC1CC1	586958471	GTFLGRMBYUTXOF-JOCHJYFZSA-N	439.269	5.642	50	1	IKGF	
CCc1ccc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1Br	586975950	ACIFCOBSIUWGGZ-UHFFFAOYSA-N	427.236	7.212	50	1	IKGF	
Cc1[nH]c(C(=O)CCl)c(C)c1[C@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587325917	HWOPRUJUGKWDHZ-URXFXBBRSA-N	441.886	5.172	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1ccc4c(Cl)c(OC)ccc4c1)[C@@H](C2)C3=O	587419074	WQJMWJHNQYOQCO-GAJHUEQPSA-N	429.299	5.392	50	1	IKGF	
CC(C)c1ccc([C@]2([C@@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587498467	HMSCEGRFWMCYBA-VOIUYBSRSA-N	427.382	6.333	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)[C@@H](Cl)c1ccccc1	587541706	DDMZLYMYKZTLEY-MSLLRLGPSA-N	442.898	6.229	50	1	IKGF	
CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2ccc(S(F)(F)(F)(F)F)cc2)cc1	1857618059	SEYDHJKUALOORK-MOPGFXCFSA-N	449.489	5.029	50	1	IKGF	
Cc1cccc2c1O[P@](=O)(N(CCCl)CCCl)O[C@@H]2C(Cl)(Cl)Cl	1855874	ZPRPMGSHXHEUMS-DAOPMYJZSA-N	441.506	5.703	50	1	IKGF	
NCCCCCOc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1	138905682	HJVGRUSERBUTGQ-UHFFFAOYSA-N	441.612	5.679	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CCC2=C3C(=O)C[C@@]45C[C@H](O)CC[C@@]4(C)[C@]3(CC[C@@]21C)OO5	255226377	LJBJXGTWGWODIW-SNAIOVFFSA-N	442.640	5.941	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3ccc(CO)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587054683	HRSOMJYCGIHUFK-LICLKQGHSA-N	437.330	5.834	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc(-c3ccccc3)cc2)N1	587682450	CKFWLAMRIUPNKS-IQMFZBJNSA-N	444.775	6.272	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)c(CBr)c2)N1	587722268	XUJQHRVHHOZFBR-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
COc1cccc2c3c(cnc12)CCN[C@]3(CCCBr)c1ccc(Cl)cc1	963063431	FIZJUDQMMISXDB-JOCHJYFZSA-N	445.788	5.461	50	1	IKGF	
COc1ccc(S(=O)(=O)Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1	586920306	HSEHPPYBAWRMKB-UHFFFAOYSA-N	428.404	5.203	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3ccc(Cl)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587056614	PXACDTSDACYPSU-OQLLNIDSSA-N	441.749	6.995	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cc(F)c(F)cc1F)CC2=O	587468517	XYZSZKOMWGQGPU-LJQANCHMSA-N	429.232	5.018	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(CCl)cc2)N1	587687254	ZLMQXMQXMMVDPW-NPMXOYFQSA-N	444.775	6.153	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CCl)c1cc(C)n(-c2ccc(C)cc2C)c1C	963221398	AITHNSLVQKXNKB-KMRXNPHXSA-N	435.055	6.850	50	1	IKGF	
C#CCCCCCCCC[C@@H]1C[C@H](C[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1	2356337914	HLXIGBXKGOXTIE-VSKRKVRLSA-N	440.773	6.134	50	1	IKGF	
C[C@@H]1CC[C@@H]2[C@@H](C)[C@H](OCC3C4CC5CC(C4)CC3C5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4	195240742	VRRNVNONUMWOLO-CPZQAUEJSA-N	432.601	5.283	50	1	IKGF	
O=N[C@H](Cl)[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587324774	UMPNVBGYOIIFDA-HJNYFJLDSA-N	446.261	5.770	50	1	IKGF	
CC[C@@H](C)C(=O)C1=C(O)[C@@]23C[C@H](C(C)(C)OO)C(C)(C)[C@@H]2C[C@@](CC=C(C)C)(C1=O)C3=O	1642676450	GIOMNQCDBFSMQL-DZGNGHHBSA-N	446.584	5.229	50	1	IKGF	
CC(C)C(=CCOO)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C	2356605879	UVVXZNQIMSAZKZ-DXFDJZHOSA-N	444.700	7.415	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(-c3nc(C)cs3)c1C)CC2=O	587492322	CDMBJOAHEWPIPR-HSZRJFAPSA-N	444.984	5.617	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)c1cccc(Cl)c1	587538767	RPTVLKUHLXOMJA-GHTZIAJQSA-N	445.696	5.298	50	1	IKGF	
CCOc1ccc([C@]2([C@@H](C)Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587686724	DMJDCAHTWBDAHS-IZDJOXEWSA-N	426.757	5.392	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)cc2CBr)N1	587731778	ZWHHCIXFKGMRCM-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@@]21C)OO5	257583224	VXKGRYVCJKAYFC-URPJGJJHSA-N	442.640	5.797	50	1	IKGF	endogenous,in-man
O=C(CCCCCCC(=O)Nc1ccccc1O)N/N=C/c1ccc(-c2ccccc2)cc1	95809375	GTRPZBPHGPRBCK-VFCFBJKWSA-N	443.547	5.489	50	1	IKGF	
CCC(=O)N(N=Nc1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N	253684187	KHOYFERVBPHVTD-UHFFFAOYSA-N	439.319	5.909	50	1	IKGF	
CC(C)(CO)[C@@H](O)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	586900582	HCLQGXSDDMNABR-JTQLQIEISA-N	425.217	5.035	50	1	IKGF	
Nc1cccc(O)c1-c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587249722	IMZNUWVFPKLJRM-UHFFFAOYSA-N	430.196	5.938	50	1	IKGF	
N#CSC[C@@]1(c2sccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587374008	JULISTLTZZFKQP-WIYYLYMNSA-N	445.924	5.715	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1ccc(Oc3ccccc3)cc1)O2	587374216	OPVXCRLJDAPBBQ-QHCPKHFHSA-N	438.321	5.625	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1c(-c4ccccc4)n(C)c4ccccc14)[C@@H](C2)C3=O	587423129	SFJYJFDRZKHMPK-DCFHFQCYSA-N	443.930	5.736	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nn([C@H](C)C(=O)Cl)c1C1CC1	587914400	DTUKQBQSETVTGO-SNVBAGLBSA-N	431.241	5.168	50	1	IKGF	
C=C(c1ccc(-c2ccccc2)cc1)[C@@H]1COC2(CCC(Nc3ccccc3)CC2)OO1	44182353	PXMGCVUEUFFERM-XLQDAESGSA-N	427.544	6.465	50	1	IKGF	
N=C(c1ccccc1Cl)c1ccccc1N(NC(=O)c1ccccc1)c1ccccc1	45351239	HFRGXYKHDVLEOJ-UHFFFAOYSA-N	425.919	6.239	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3c(Cl)ncnc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587058366	YJDAWZCEMHXYAB-QPEQYQDCSA-N	443.725	5.785	50	1	IKGF	
Cc1ccc([C@]2([C@@H](C)Br)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587537588	IGNXXNOXXXDWIB-XLHILCRZSA-N	439.305	5.341	50	1	IKGF	
O=C(N/N=C\Cc1ccccc1)c1cc(/C=N/Nc2cccc(Cl)c2)nc2ccccc12	95553183	QERYWJSOAXYGHD-BLGASGQWSA-N	441.922	5.293	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCCCl)(c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1	587334430	MKLPJKSFLQMVCV-ISKFKSNPSA-N	428.862	5.944	50	1	IKGF	
COc1ccc([C@H](Cl)[C@@]2(c3ccc(OC)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587373479	QYWCNBXVNXODMZ-DQEYMECFSA-N	437.923	5.435	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2cccc(Cl)c2)N1	587673119	KLSPORNBPGHIMX-BMLIUANNSA-N	447.573	5.414	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)C(Br)Br)cc1	587898277	HVJSUKAEGGULMU-UHFFFAOYSA-N	442.534	5.047	50	1	IKGF	
O=C(CCCCl)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12	71340605	PJLJVZOATUOTRK-UHFFFAOYSA-N	425.953	6.008	50	1	IKGF	
CCCCOc1ccc([C@]2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1	223908596	WZFMNKQUHNEMQA-QHCPKHFHSA-N	428.454	5.429	50	1	IKGF	
CCCCCC(=O)Nc1ccc([C@@]2(CCl)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587461708	SJAJXZXBKBMHCV-VWLOTQADSA-N	443.971	5.963	50	1	IKGF	
CC(=O)N[C@H](C)CCc1ccc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497643	JNNOSVNLKOVMIC-WGDIFIGCSA-N	439.983	5.122	50	1	IKGF	
CC(C)(CC(=O)O)Cc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587955824	QHKYKPCEKWGTEI-UHFFFAOYSA-N	437.228	6.026	50	1	IKGF	
CC(C)[C@]1(Cl)CC[C@H]2[C@](Cl)([C@@H](Cl)C[C@H]3[C@@](C)(C(=O)O)CCC[C@]32C)[C@@H]1Cl	254129096	CUPOGARAUNRNNM-TTXZVHFBSA-N	444.270	6.523	50	1	IKGF	
C=C(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@@]21C)OO	255219268	IDHAFXOFXHXZPR-PHTSHLRMSA-N	442.684	7.167	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(Cc2ccccc2Cl)[C@@H]1c1ccc(F)cc1	587324994	BMKVFGOATQZBCH-FYYLOGMGSA-N	431.290	5.764	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc(C(C)(C)C)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542227	GEYMBNYNKWGEHQ-USUFYUJYSA-N	436.935	6.174	50	1	IKGF	
C/C(=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)[C@@H](C)C(C)C	119252766	BEFYGZGLHDYVIF-UASVUWTISA-N	442.684	6.864	50	1	IKGF	in-man
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@]21C	195521721	JHRNDQFGELFISF-GWSXLVFESA-N	432.645	5.734	50	1	IKGF	
Cc1ccccc1-n1c(C)cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587500037	XLZSEDXPJZRSGU-MHZLTWQESA-N	433.979	6.381	50	1	IKGF	
Cc1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587538670	RBJWTDLJQVBKJR-REWPJTCUSA-N	439.305	5.261	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(CBr)cc1F	587559682	YWOSRINNFAEULJ-RXVVDRJESA-N	429.241	5.129	50	1	IKGF	
COCCCN1CCc2ccc(OC)cc2[C@@]1(CCCCCCl)c1ccccc1F	961322956	LEEKLFWBSBKCCI-RUZDIDTESA-N	433.995	5.772	50	1	IKGF	
Cc1ccnc2c1CCN[C@@]2(c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C)[C@H](C)Cl	963066270	GEWHEFGBQRTJAW-BXKMTCNYSA-N	445.941	5.416	50	1	IKGF	
Cc1ccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587322219	LQIYSCXDZIKDEI-FYYLOGMGSA-N	441.296	5.489	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(-c3ccc(F)c(Cl)c3)c1C)O2	587382631	STOPLURDRPYOJM-HSZRJFAPSA-N	447.337	5.877	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](C)([C@@H](Br)Cc1ccc(F)cc1F)CC2=O	587465138	BEGSQXPMTZUDBB-FPOVZHCZSA-N	439.296	5.353	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCCCl)(c2cc(F)ccc2O)N1	587732040	MSKHPLZFZHMESL-WYRIXSBYSA-N	430.720	5.230	50	1	IKGF	
COc1ccc([C@@]2(CCl)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1Cl	963197295	ZDALOPFMOMHHGC-NOZRDPDXSA-N	437.370	5.954	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(CBr)c1ccc(C(F)(F)F)cc1	963229227	NLJKVGZKYATBDP-FOIQADDNSA-N	426.320	6.001	50	1	IKGF	
C[C@@](Cl)(/C=C/Br)[C@@H](Cl)C[C@@](Cl)(CCl)CCBr	103625626	VAEZDPBPYXGPHV-OBOPWGGJSA-N	435.842	5.891	50	1	IKGF	
FC(F)(F)Sc1ccc(/C=C\c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1	587123237	CHJSSHWAJCSITQ-BAQGIRSFSA-N	446.388	8.003	50	1	IKGF	
Cc1cc(Br)c(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1F	587137883	QHMWAHBWQQHZHG-UHFFFAOYSA-N	431.199	7.097	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc(C(C)(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542225	GEYMBNYNKWGEHQ-AWCXEYNZSA-N	436.935	6.174	50	1	IKGF	
COc1cc(OC)c([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CCl	587685142	NVDGEZZJKDNXHP-YBTHPKLGSA-N	442.756	5.142	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(CBr)c2F)N1	587727593	OJDKPRNMRVSVJT-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)ccc2CBr)N1	587727601	OLCNYPGWVOWHGT-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(O)\C=C\c1ccc(C(F)(F)F)cc1	59034460	IUDCINZNSWMJCD-OTYPMJIOSA-N	426.316	5.712	50	1	IKGF	
CCCCCC[C@H](Br)/C=C/C(=O)N(Cc1ccc(Cl)cc1)CC(C)C	103280985	UOHVOCBNPSTXRQ-VUVZNRFTSA-N	428.842	6.615	50	1	IKGF	
C=CC[C@@H]1C(=O)C[C@H]2C[C@@H](O[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H](C)[C@@H]12	221738577	HZCDDLRAWKHUNV-QKFPUOJGSA-N	432.680	5.369	50	1	IKGF	
O=C1C[C@@](CBr)(c2ccc(OC(F)F)cc2)Oc2c1ccc1c2CCCC1	587506175	MVPKCJKOZGBFAU-OAQYLSRUSA-N	437.280	5.422	50	1	IKGF	
CCc1cccc2c([C@@]3(CCl)N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c12	587686354	UMXSIPBFQYKAMU-GTJPDFRWSA-N	435.768	5.649	50	1	IKGF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586918330	WQEIPVWWYJFUHV-KUHUBIRLSA-N	432.414	6.437	50	1	IKGF	
O=C1C[C@](CBr)(c2c(F)ccc(F)c2F)Oc2c1ccc1c2CCCC1	587501058	AHAFLPFHYGHHAG-FQEVSTJZSA-N	425.244	5.238	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1ccc(Cl)cc1Cl	587541269	AKOBPFSGTHTXEG-RXVVDRJESA-N	435.690	5.795	50	1	IKGF	
CCCn1c(C)cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587544862	PDMYEKSTKIOZKU-ZJSXRUAMSA-N	425.912	5.316	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(CCl)c1cc(C)n(-c2ccc(C)cc2C)c1C	963221407	AITHNSLVQKXNKB-LYZGTLIUSA-N	435.055	6.850	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@]12O[C@]1(C)C[C@H](O)CC2(C)C	2356617172	TUSQPOXZYYVVMH-MJLPRTPSSA-N	448.647	6.904	50	1	IKGF	
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C=O)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	40940599	DAZOMMYHPADYCA-BSPNSOLCSA-N	428.701	7.204	50	1	IKGF	
CCc1c(C(=O)CCl)[nH]c(C)c1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	586994050	RUBZOIIXDYRCLN-UHFFFAOYSA-N	428.919	6.042	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CSC#N)(c1ccc(Br)cc1)CC2=O	587493624	TXZVFTMJYDRLPS-FQEVSTJZSA-N	432.339	5.182	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc([C@@H](O)CBr)cc2)cc1	587900930	XFOITWYDSXKMDU-QFIPXVFZSA-N	441.752	5.844	50	1	IKGF	
CSc1nc(NCCc2ccc(C)cc2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	28862038	SNWKJSWMWRHVNL-HXUWFJFHSA-N	438.000	5.491	50	1	IKGF	
Cc1c(C(=O)NN(C(=O)c2cc(Cl)cc(Cl)c2)C(C)(C)C)ccc2c1C[C@@H](C)O2	103203935	XQNUBVOJUZZFSL-GFCCVEGCSA-N	435.351	5.211	50	1	IKGF	
Cc1ccc2c3c(cc([C@@H](Br)Cc4ccccc4F)nc13)-c1ccccc1C2=O	586995165	JICXFVDNEZCITP-FQEVSTJZSA-N	446.319	6.572	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3cc4ccc(Br)cn4c3)[nH]c2c1	587005965	CAGQIEFTIIRWBK-UHFFFAOYSA-N	438.219	6.903	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(Cl)cc1F	587335489	RAAIFSOWSMSRJJ-JTHBVZDNSA-N	449.280	6.125	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](C1CC1)([C@H](Br)c1ccccc1F)CC2=O	587466633	MWURGCVPURRBTK-YADHBBJMSA-N	433.317	5.734	50	1	IKGF	
ClCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1cccc(Br)c1	587620495	DGBJKGOYMLKPQA-UHFFFAOYSA-N	439.538	5.975	50	1	IKGF	
CCOc1ccc([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CCl	587682173	BQYDTPSHFLSYMC-MPBGBICISA-N	426.757	5.523	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587689126	PUSCWAJJKUYRHD-CYKBGDKZSA-N	441.772	5.141	50	1	IKGF	
C=C(C)[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)OO	2356752439	ONIMZWICGJPVTQ-WXTGKFEOSA-N	428.613	6.164	50	1	IKGF	
CC1=C(/C=C/C(C)=C/C=C/C2=CC=C(C=O)[C@@H](c3ccc(N(C)C)cc3)C2)C(C)(C)CCC1	40431385	STKPPBYMCZJULS-HLUQGMDJSA-N	441.659	7.877	50	1	IKGF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(c1cn(CCCCC[C@H]3CCSS3)nn1)O2	45387485	ZEDKBOBHQDEJEE-FDDCHVKYSA-N	447.670	5.863	50	1	IKGF	
COc1ccc(-c2[nH]c3ccc(OC)cc3c2/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1	200010061	JULDFNIAYCOYRE-RCCKNPSSSA-N	444.512	5.190	50	1	IKGF	
CC(C)Oc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1	1857750804	OGVFXFBNMSVAPY-UHFFFAOYSA-N	439.730	5.206	50	1	IKGF	
CC(C#CC1=C(C)C[C@@H](O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=O	2356606906	IKHXVHBELYIQOW-MUUNZHRXSA-N	430.632	7.140	50	1	IKGF	
C[C@@H](Nc1cccc(Oc2ccccc2)c1)C(=O)N/N=C/c1c(Cl)cncc1Cl	201287321	LBHZZDVMWFZSMW-WGLQYDGWSA-N	429.307	5.131	50	1	IKGF	
Cc1cc(C)c([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1C	587329261	XPCLAFNLTXDDAD-AHWVRZQESA-N	438.926	6.258	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)([C@@H](Cl)c2ccccc2)N1	587687807	IDOATHAXTDCGES-QABPDZFRSA-N	444.775	6.346	50	1	IKGF	
Cc1cc([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Cl)cc1F	587722632	YZOSXAJXZBLKTI-XTZNXHDOSA-N	435.139	5.706	50	1	IKGF	
CSc1cc([C@]2(CCl)c3ccsc3CCN2Cc2ccco2)ccc1NC(C)=O	962713019	WYKWSQUMCVOWLR-JOCHJYFZSA-N	447.025	5.562	50	1	IKGF	
CSc1ccc(CCC[C@H]2C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]2[C@@]35OO4)cc1	38152979	CCFGMXMGPORTNC-BKAUZXKHSA-N	432.582	5.120	50	1	IKGF	
O=C1C=CC(=CNNC(=O)c2ccc(-c3csc(Nc4ccc(Cl)cc4)n3)cc2)C=C1	38178486	UCYRBVTXQSMUJR-UHFFFAOYSA-N	448.935	5.021	50	1	IKGF	
CC1(C)C=C(C#N)[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@H]3[C@H]4OC[C@@]3(CCC4(C)C)CC[C@]21C	299849170	UIOLRCWUGQAKSM-OQRSRIDPSA-N	435.696	7.546	50	1	IKGF	
CC(C)(C)OC(=O)N1C[C@H](c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)C(F)(F)C1	587131629	AITYVHNAWSJHQU-SNVBAGLBSA-N	449.392	6.190	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1cccc(CBr)c1)[C@@H](C2)C3=O	587412938	KMEXJUAERHUSMB-RDPSFJRHSA-N	435.317	5.281	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(-c3ccc(C)cc3)c1C)CC2=O	587460650	OMNMKKSEXQDNHC-AREMUKBSSA-N	437.967	6.160	50	1	IKGF	
CC[C@H](C)c1ccc2[nH]c(CBr)c(CCN3C(=O)c4ccccc4C3=O)c2c1	587638235	DOWHLDYLPZQLTK-AWEZNQCLSA-N	439.353	5.415	50	1	IKGF	
CC(C)c1ccc(OC[C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587689859	XIDKGRORLYKNHO-QKKBWIMNSA-N	440.784	5.759	50	1	IKGF	
CCOC(=O)NN=C(C)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356618847	LOLLQHCJUIEECY-DOMDPGNRSA-N	444.616	5.619	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(-c3ccc(Cl)cc3)c1C)O2	587370715	BGAAYVLBJNWXKJ-QHCPKHFHSA-N	429.347	5.738	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(CC23CC4CC(CC(C4)C2)C3)N1	587689933	XVGILJFBPSNYCV-JVRBXRCWSA-N	440.828	6.163	50	1	IKGF	
Fc1cccc2c1CCN([C@H]1CCSC1)[C@@]2(CCCCCl)c1ccc(Cl)nc1	962719261	YOYVKZUHHSVMLC-JTSKRJEESA-N	439.427	5.890	50	1	IKGF	
COc1cc(OCCCCCCCCCCCCCBr)cc(O)c1C=O	1857754517	LYOXJJQOHIJFPD-UHFFFAOYSA-N	429.395	6.278	50	1	IKGF	
CC(=O)CCCCCCCCCCCC[C@@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N1	2356338335	UOWPWXFFEDRGOE-ISJGIBHGSA-N	439.801	7.788	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(Cc2ccccc2)[C@@H]1c1ccc(F)cc1	587319259	AWVVPUJAACJLNA-GGAORHGYSA-N	441.296	5.267	50	1	IKGF	
Cc1cc(F)c([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1F	587335281	QMIZLFQNMBMZPI-JTHBVZDNSA-N	432.825	5.611	50	1	IKGF	
COc1ccc([C@@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl	587544146	MXKCVWLBCQDOIL-DENIHFKCSA-N	431.271	5.150	50	1	IKGF	
O=C1[C@@H](Cl)[C@@H](c2ccc(Cl)c(Cl)c2)N1Nc1ccnc2cc(Cl)ccc12	1772656699	QJNWRXVSAATHEP-DLBZAZTESA-N	427.118	5.713	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(/C)C/C=C\C(C)C)O3)O[C@@H]2C=C1C	238788689	FCLKORKHENJDLC-OALHRODQSA-N	440.580	5.389	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	255210932	FWPYIYVSYQRISA-LAOHNROWSA-N	426.641	6.394	50	1	IKGF	
CCCCCc1ccc([C@@]2(CBr)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587414748	XAGHIDZBXJBDGQ-AUSIDOKSSA-N	429.354	5.466	50	1	IKGF	
Cc1cccc([C@]2([C@@H](C)Br)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587539665	XFGRTWDNMVXEQY-OFSQETHSSA-N	439.305	5.341	50	1	IKGF	
O=N[C@H](Cl)[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587542144	FWBCQGXAIGDLFG-QMMLZNLJSA-N	430.243	5.234	50	1	IKGF	
CCc1c([C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)[nH]c(C)c1C(C)=O	587686829	XQNRCTFRBHOOML-FVINQWEUSA-N	441.772	5.006	50	1	IKGF	
COc1ccc([C@@]2(CCl)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1Cl	963197298	ZDALOPFMOMHHGC-ZCYQVOJMSA-N	437.370	5.954	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](Br)Cc1ccc(Cl)cc1F)O2	587385803	QMLGSHUBCQRBRS-IEBWSBKVSA-N	426.713	5.100	50	1	IKGF	
Cc1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1C	587538668	RBJWTDLJQVBKJR-NZQKXSOJSA-N	439.305	5.261	50	1	IKGF	
Cc1cc([C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(Cl)cc1F	587713210	BUFDCUIMURYWBL-MLCYQJTMSA-N	435.139	5.706	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(F)c2CBr)N1	587718742	JJXXNJZFNWLNSF-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(CCl)c1cc(C)n(-c2ccc3c(c2)CCC3)c1C	963243016	QYHXTFULNBGNOV-AFJIDDCJSA-N	447.066	6.722	50	1	IKGF	
CC(=O)CCCCCCCCCCCC[C@@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)N1	2356338337	UOWPWXFFEDRGOE-UBFVSLLYSA-N	439.801	7.788	50	1	IKGF	
CO[C@@H]1OC(=O)C=C1[C@H](O)CC=C(C=O)CCC=C(C)CCC1=C(C)CCCC1(C)C	2356798293	PBSHMOWSRBFQCT-ILBGXUMGSA-N	430.585	5.352	50	1	IKGF	
CC(=O)O[C@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(\C)CCC=C(C)C)O3)O[C@@H]2C=C1C	95586997	JSCKLKJMTSHYBU-KHBSJFOZSA-N	440.580	5.533	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2cccc(I)c2[nH]1	586974279	USJJGYDGCZVLHJ-SNVBAGLBSA-N	441.110	5.214	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(-c3cc(C)on3)c1C)CC2=O	587462271	XAVWPGHGQMMDKC-QHCPKHFHSA-N	428.916	5.148	50	1	IKGF	
CC(C)c1ccc(Oc2c(CCl)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1	587625081	APSASINMEKAAJV-UHFFFAOYSA-N	435.795	7.860	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c(CBr)c2)N1	587722264	XUJQHRVHHOZFBR-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
Fc1ccc([C@@]2(CCCCl)c3cccc(F)c3CCN2[C@H]2CCSC2)c(F)c1	962711882	QGPSQRXVBDYHMT-KSFYIVLOSA-N	425.947	5.730	50	1	IKGF	
CSc1nc(NCc2ccc(F)cc2)c2cnn(C[C@@H](Cl)c3ccc(F)cc3)c2n1	40916238	KPGGMMWEAQLRRP-GOSISDBHSA-N	445.926	5.419	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cccc3ccccc13)CC2=O	587456231	LFFCPYWQMNWHIN-QHCPKHFHSA-N	425.322	5.754	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1c(F)ccc(F)c1F)CC2=O	587466975	OMYSOKGWVPXYMJ-IBGZPJMESA-N	429.232	5.018	50	1	IKGF	
O=C1C[C@@](CBr)(c2csc3ccccc23)Oc2c1ccc1c2CCCC1	587534693	DVPANUKQIJCTRN-JOCHJYFZSA-N	427.363	6.036	50	1	IKGF	
N#Cc1ccc2[nH]cc(-c3[nH]c4c(c(Br)cc5n[nH]cc54)c3CCCl)c2c1	587621968	RJHGVBSUEZHLFY-UHFFFAOYSA-N	438.716	5.608	50	1	IKGF	
COc1ccc([C@H](c2ccccc2)c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1	587934166	BNNSLCKXUCVFPB-FQEVSTJZSA-N	440.437	7.409	50	1	IKGF	
CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356655196	ZXLHLARUMBTBPX-JOCLQLPASA-N	446.716	7.493	50	1	IKGF	
CCc1cccc2c([C@@]3(CCl)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c[nH]c12	587326369	LHXJFTTUIKTFJH-ZEQKJWHPSA-N	449.909	6.068	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c(C)c1C	587329329	XTLCJPJLZYGIJU-AOYPEHQESA-N	438.926	6.258	50	1	IKGF	
CSc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)ccc1NC(C)=O	587530131	BBHHFIOGZPGYLU-QHCPKHFHSA-N	429.969	5.345	50	1	IKGF	
COc1ccc([C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl	587688182	JMVDUIWDWRDQRY-MLCYQJTMSA-N	433.148	5.267	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2cc(F)cc(F)c2)N1	587732053	MTPVHIURYGOPML-XLFHBGCDSA-N	449.108	5.039	50	1	IKGF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCCCCl)(c2ccc(OC)c(OC)c2)N1	962963783	ZWBSCVRHJGPXJR-CJAUYULYSA-N	426.988	5.762	50	1	IKGF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@H]1CC[C@H]2N(CCCl)CCCl	2356311892	WSFHWKVFVZZVNI-CXJHFUFTSA-N	432.907	6.705	50	1	IKGF	
CC(C)(Br)[C@H](Cl)C[C@@H](Br)[C@@](C)(Cl)C=CBr	2356381697	WKBBLSRQTDAPOH-MRTMQBJTSA-N	445.848	5.827	50	1	IKGF	
C/C(=C\[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)[C@@H](C)C(C)C	119252944	BEFYGZGLHDYVIF-OVWDOWGRSA-N	442.684	6.864	50	1	IKGF	in-man
C=CCn1c(C)cc([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587689042	OXQKCZNKCZVJST-YUNKPMOVSA-N	425.773	5.209	50	1	IKGF	
C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)NCCCCl	72112692	YXMUSQXFBQQFCT-DSKIHERWSA-N	435.992	5.755	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3cc(F)cc(F)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587057641	VYDJJHNUFGCAIZ-VGOFMYFVSA-N	443.284	6.620	50	1	IKGF	
CN(Cc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)S(=O)(=O)c1ccc(F)cc1	587170235	PMRMBMSOXLVHFM-UHFFFAOYSA-N	445.410	5.180	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@H](C)Cl)N[C@H](C)Cc2ccc(F)c(Br)c21	587689477	SURIROHZCAVTGQ-ZZPLEAIBSA-N	435.768	5.783	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3ccc(F)c(F)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587056991	SVRVZRAMQUBTJA-NTEUORMPSA-N	443.284	6.620	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(-c4ccc(C)c(C)c4)c1C)[C@@H](C2)C3=O	587417061	IUIOLJOHKZNUMW-NVQXNPDNSA-N	435.951	5.601	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(F)(F)(F)(F)F)cc2)N1	587738161	KPTSECSGPJNGDH-XXFAHNHDSA-N	446.254	6.869	50	1	IKGF	
Cc1cc([C@]2([C@H](C)Cl)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(C)n1-c1ccccc1	963021567	GMGWPEPHNNBIAN-LZJCXSABSA-N	433.983	5.018	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CCl)c1c(-c2ccc(F)cc2)[nH]c2ccccc12	963256470	CJMYQEOSQQVQTP-VKGTZQKMSA-N	446.997	7.113	50	1	IKGF	
N=C(CCl)NCCCc1nn(CC2CCCC2)c2cc(Cl)c(Cl)c(Cl)c12	1857774492	YJCXFUBIGJOCHP-UHFFFAOYSA-N	436.214	5.925	50	1	IKGF	
C=C(C)[C@@H]1CC[C@]2(OO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]12	2356495804	FVDRNFUZMPYFPK-JYBWQNLQSA-N	444.700	7.247	50	1	IKGF	
CC(C=O)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3	2356723101	YWWKREGHNURJMN-DTFRCBGMSA-N	438.696	7.434	50	1	IKGF	
Brc1sc(Br)c2c1[C@@H](Br)C[C@H]2Br	1655793	IKESWEOGHPMERW-WSOKHJQSSA-N	439.792	5.549	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C/C(=N/NC(N)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	40914277	XGTCECQTGQFKFL-CASASHAKSA-N	441.704	7.052	50	1	IKGF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(c1cn(CCCCC[C@@H]3CCSS3)nn1)O2	45387479	ZEDKBOBHQDEJEE-WZONZLPQSA-N	447.670	5.863	50	1	IKGF	
CC(C)C1=C[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)OOC1	137728462	ZZGAJQHPTXIJPH-ZACFSKIXSA-N	428.657	6.475	50	1	IKGF	
Fc1ccc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)cc1F	587144847	DAXFCIJKZPIIGU-UHFFFAOYSA-N	435.162	6.928	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(OC)cc1)([C@@H](Br)CC)CC2=O	587450563	GDIFIBBHENUEDD-RBBKRZOGSA-N	433.342	5.388	50	1	IKGF	
CSc1ccc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1NC(C)=O	587532552	OATIMORONZZWLH-QHCPKHFHSA-N	429.969	5.345	50	1	IKGF	
CCc1ccc([C@@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587674258	VKPNCLWFOYFGDM-HXPMCKFVSA-N	441.182	5.323	50	1	IKGF	
CCCn1c(C)cc([C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587687765	HVMAZKFUZOMWKD-MPBGBICISA-N	427.789	5.433	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(CC23CC4CC(CC(C4)C2)C3)N1	587689936	XVGILJFBPSNYCV-SPNVETDYSA-N	440.828	6.163	50	1	IKGF	
Cc1ccc(COc2cccc(/C=N/NC(=O)c3cc4c(cn3)[nH]c3ccccc34)c2)cc1	1857747076	LUQKOMRJGYSKBI-WKULSOCRSA-N	434.499	5.367	50	1	IKGF	
O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)N/N=C/c1ccccc1Cl	29123226	FVWPQBTYPLVTFY-DHRITJCHSA-N	432.738	6.083	50	1	IKGF	
C=C[C@@](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	43606107	WLNWTSOEOWZEGI-BDCPAJACSA-N	444.700	7.413	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(F)cc1CBr	587570305	VEGWZYCNIGYMNB-WIYYLYMNSA-N	429.241	5.129	50	1	IKGF	
C=C(C)[C@]1([C@H](C)O[Si](C)(C)C(C)(C)C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963196182	QPJDCZYLXVTROA-MDBQKXLBSA-N	446.711	6.991	50	1	IKGF	
O=C(NN=C1C[C@@H](c2ccccc2)N[C@H](c2ccccc2)C1)c1ccc(C(F)(F)F)cc1	1772630146	ARKAWIUZGYLJJK-GOTSBHOMSA-N	437.465	5.657	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1ccccc1NC(=O)CCCl)O2	587377737	XYEZNCCDMIZDMY-VWLOTQADSA-N	434.923	5.054	50	1	IKGF	
O=C1C[C@](CBr)(c2nc3ccccc3s2)Oc2c1ccc1c2CCCC1	587534039	AMNGFSXWYCZKJN-NRFANRHFSA-N	428.351	5.431	50	1	IKGF	
CCOC(=O)c1c([C@H](C)Br)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626102	PGBAMLVIDHTEEI-LURJTMIESA-N	432.158	5.838	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSC#N)(c2ccc(Cl)cc2)N1	587843183	HJHYFGWIKNINOO-BBATYDOGSA-N	425.754	5.234	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc(CCl)co2)cc1	587883777	XWGWIYQSSAYLKZ-UHFFFAOYSA-N	433.722	5.098	50	1	IKGF	
C=C(C)[C@]1([C@@H](C)O[Si](C)(C)C(C)(C)C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963196590	QPJDCZYLXVTROA-ZEZZXZOMSA-N	446.711	6.991	50	1	IKGF	
C[C@H](Br)[C@@]1(c2cccs2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963196795	RERVVQGWMRXZIT-LXBDKUERSA-N	437.406	5.898	50	1	IKGF	
COc1ccc([C@]2([C@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587322599	HTVPNQGAOIWFQH-BEYHJKFUSA-N	426.871	5.422	50	1	IKGF	
Cc1cc(F)c([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1F	587335278	QMIZLFQNMBMZPI-GMAHTHKFSA-N	432.825	5.611	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587670706	MUMSZHJGTNSJSP-FTLABTOESA-N	427.155	5.149	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCCl)(c2ccc(C(C)(C)C)cc2)N1	587683532	HOFSEDHAPHIHMG-JLCFBVMHSA-N	438.812	6.292	50	1	IKGF	
Cc1ccc([C@@]2(CBr)c3ccsc3CCN2Cc2cccn2C)c(C)c1	962368673	BQHOVOGUJANKQK-QFIPXVFZSA-N	429.427	5.400	50	1	IKGF	
CC(C)C(=CCOO)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356440796	QQFQTVKOYPPUOZ-FDTCTUJQSA-N	444.700	7.415	50	1	IKGF	
CO[C@]1(C)C[C@@H]2C(=C(C=O)[C@H]3C[C@@](C)(CC[C@@H]3C(C)C)[C@@H]2C=COC(=O)C=C(C)C)O1	2356505612	JXTSCYYSAKVTKY-MYERSQJGSA-N	430.585	5.570	50	1	IKGF	
C[C@@H]1O[C@H](C=C=CBr)C=C[C@H](Cl)CC2=CC[C@H](Br)[C@@]1(C)O2	2356762430	XPMLCFUIUABHBX-ZTHWYWAPSA-N	438.587	5.218	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@H](O)CC[C@]12C)OO3	119378925	VXOZCESVZIRHCJ-KMJFUQCZSA-N	428.657	6.474	50	1	IKGF	endogenous,in-man
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4)C(C)C	255220760	JCLCRSATHUBFEO-LEMHKODUSA-N	442.684	6.864	50	1	IKGF	
O=[N+]([O-])c1ccc(N2CCCC2)c(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c1	587269351	LTQDKGVOBROUNW-UHFFFAOYSA-N	434.390	6.396	50	1	IKGF	
CCCCCC[C@]1(CBr)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587324111	VZJSQUHRLJBYKC-RBBKRZOGSA-N	435.333	5.994	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCCl)(c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	587326025	JGOHUEOFKGVFCZ-GMAHTHKFSA-N	431.290	6.068	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cc(-c3ccccc3)no1)CC2=O	587455386	BFIMTILDLAUJQG-QFIPXVFZSA-N	442.309	5.255	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCCCl)(c1ccc(Br)s1)CC2=O	587494864	NXESNMPIGOAVRW-IBGZPJMESA-N	443.790	6.048	50	1	IKGF	
C[C@@H](Br)[C@@]1(c2ccc(C(C)(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587496905	APEOJJSBUPUOOE-PUAOIOHZSA-N	441.409	6.507	50	1	IKGF	
C[C@@H](Br)[C@]1(c2ccc3c(c2)CCC3)CC(=O)c2ccc3c(c2O1)CCCC3	587498921	KCUJGJBEIDLURN-MYYSRTQBSA-N	425.366	5.698	50	1	IKGF	
O=C1C[C@@](CCCl)(c2ccc(Br)cc2F)Oc2c1ccc1c2CCCC1	587502613	FKWOHKVYBHTCID-NRFANRHFSA-N	437.736	5.957	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2cccc(Cl)c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962631714	FMAFPSIXUMVFFW-VFHOHQAYSA-N	437.414	5.958	50	1	IKGF	
Fc1cccc2c1CCN([C@H]1CCSC1)[C@]2(c1ccccc1)c1ccc(CCl)cc1	962711104	PKANEVAMPQLPLG-BKMJKUGQSA-N	438.011	6.220	50	1	IKGF	
CCOc1ccc2c(c1)sc1nc(-c3ccccc3)c(COCCCBr)n12	1857753115	LLPZDVACNHQSNS-UHFFFAOYSA-N	445.382	5.916	50	1	IKGF	
C=C[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COP1(=O)O[C@@H](C=C)C[C@H](C=C)O1	198500635	ZIGMPPSMIKLIHR-HVTWWXFQSA-N	430.598	6.506	50	1	IKGF	
O=C(CBr)Nc1cccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1	587101803	MUNRWQVIYICFEI-UHFFFAOYSA-N	443.300	5.447	50	1	IKGF	
Cc1cc2c(cc1F)[C@](CBr)(c1cc(Br)ccc1Cl)NCC2	962369986	CPRONBJKILICNB-QGZVFWFLSA-N	447.573	5.334	50	1	IKGF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](CCl)(c2cc(Cl)ccc2Cl)N1	962973354	KHWIKXFKJVAMPU-GUYCJALGSA-N	441.088	5.006	50	1	IKGF	
COC(=O)C[C@]1(O)OO[C@@](C)(C[C@H](C)CCCCCCCCc2ccccc2)C[C@H]1C	147257813	HSOZFFZZJNQVGR-PWGHIRGTSA-N	434.617	5.984	50	1	IKGF	
CC[C@H](C)c1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587325069	BXBJWGNEEGZSGZ-DTNWAODDSA-N	438.926	6.538	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(c2ccc(F)c(Cl)c2)[C@H]1c1ccc(F)cc1	587334000	OTRWTOQSLZYODB-RBBKRZOGSA-N	435.253	5.817	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(CC(C)C)cc1)CC2=O	587456582	RLNWXPIVMQTKHY-HSZRJFAPSA-N	431.370	5.799	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(-c3cc(C)on3)c1C)CC2=O	587462270	XAVWPGHGQMMDKC-HSZRJFAPSA-N	428.916	5.148	50	1	IKGF	
Fc1cccc2c1[C@@](CBr)(c1cc(Cl)c(F)c(Cl)c1)N1CCC[C@H]1C2	963095750	DOZMXXQYCXQDRZ-ORAYPTAESA-N	447.150	5.931	50	1	IKGF	
C[C@@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	11679963	FRPJXPJMRWBBIH-UNRHHUQTSA-N	440.411	5.182	50	1	IKGF	
[C-]#[N+][C@@H]1[C@H]2[C@H](CC[C@@]1(C)O)[C@@](C)(N=C=S)CC[C@@H]2[C@@]1(C)CC[C@@H](C(C)(C)N=C=S)O1	137000638	RIIFXXGKZXVLDJ-DKNXKHEBSA-N	447.670	5.142	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(c2ccc(F)c(Cl)c2)[C@@H]1c1ccc(F)cc1	587333995	OTRWTOQSLZYODB-IRLDBZIGSA-N	435.253	5.817	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CBr)c(C(F)(F)F)c1	587914084	WQQQUWTZZNQHQD-UHFFFAOYSA-N	431.635	5.345	50	1	IKGF	
C=C[C@](CC[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C)(OO)C(C)C	2356450288	NQZFCGVSKVDIOM-LRYNRYEKSA-N	438.652	7.461	50	1	IKGF	
C[C@@H](CCl)CCC(=O)[C@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356760071	BVOGBHPKEJQUOQ-KGUQROESSA-N	449.075	5.966	50	1	IKGF	
CC[C@H]1O[C@@H]([C@H](O)C/C=C\C#C[Si](C)(C)C)CC=CC[C@H]1O[Si](C)(C)C(C)(C)C	195479612	AEAYTIFDAAZKPN-KPKWOOBZSA-N	436.785	6.079	50	1	IKGF	
CC(C)/C(=C/COO)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	255272284	UVVXZNQIMSAZKZ-MFFPVNFYSA-N	444.700	7.415	50	1	IKGF	
O=C1c2ccccc2-c2cc([C@@H](Br)Cc3ccccc3F)nc3ccc(O)c1c23	586988952	UGPUXHXKJCFMCW-KRWDZBQOSA-N	448.291	5.970	50	1	IKGF	
CC(C)(F)[C@H](Br)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	587087784	UIAUFUQRXKPBNU-SECBINFHSA-N	434.025	5.408	50	1	IKGF	
COc1cccc(-c2cc([C@@H](Cl)C(=O)Nc3ccccc3)nc3c2oc2ccccc23)c1	587358988	VXCYEBXLANJDFQ-HSZRJFAPSA-N	442.902	6.575	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1c(-c3ccc(F)cc3)[nH]c3ccccc13)O2	587386558	ZSRDFJQOPXLBNW-VWLOTQADSA-N	434.898	5.964	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1cc(Cl)ccc1Cl)[C@@H](C2)C3=O	587412370	AXGXODBSAVKFAF-SCLBCKFNSA-N	428.109	5.040	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)cc1F	587557148	LVXVRSQJTJODBF-UGKGYDQZSA-N	433.262	5.589	50	1	IKGF	
Cc1ccc([C@@]2(CCCCCl)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962983650	ZAFNYCGKWFMBND-LAUBAEHRSA-N	428.306	5.178	50	1	IKGF	
C[C@@H]1O[C@H](C=C=CBr)C=C[C@@H](Cl)CC2=CC[C@@H](Br)[C@@]1(C)O2	2356762428	XPMLCFUIUABHBX-XMXAYDKMSA-N	438.587	5.218	50	1	IKGF	
N#CC1=C(N)C2(C(=O)c3ccccc3C2=O)[C@@H](c2cccc3ccccc23)[C@@H]2CCCC=C12	169348677	SKCRLACPHLJCMC-BWKNWUBXSA-N	430.507	5.465	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C[C@@H](O)CC[C@]12C)OO3	255207272	DPGGKQMEXXPPJG-GKOVLFMNSA-N	430.673	6.698	50	1	IKGF	
O=C(CCCCl)Nc1ccccc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586985906	LYYRRAHWNGWQTQ-UHFFFAOYSA-N	442.902	5.776	50	1	IKGF	
CCCCCc1ccc([C@@]2(CBr)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587455986	IHPBGSAIDNTKDX-DEOSSOPVSA-N	445.397	6.333	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CSC#N)(c1sccc1Br)CC2=O	587491145	JKKOTKUVRCQIKL-GOSISDBHSA-N	438.368	5.244	50	1	IKGF	
COc1ccc([C@@]2([C@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)c(OC)c1	587496855	ACIQHLDWMXYVHE-PSLXWICFSA-N	445.353	5.227	50	1	IKGF	
Cc1ccc([C@]2([C@@H](C)Br)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587537586	IGNXXNOXXXDWIB-OFSQETHSSA-N	439.305	5.341	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(F)cc1F)([C@H](C)Br)CC2=O	587467416	RPFIUODOOQFUKQ-PRWKNARSSA-N	425.269	5.267	50	1	IKGF	
O=C1C[C@@](c2ccccc2)([C@H](Cl)C(=O)Nc2ccccc2)Oc2c1ccc1c2CCCC1	587498562	ONFUSYUMEJXXKF-XNMGPUDCSA-N	445.946	5.672	50	1	IKGF	
N#CSC[C@]1(c2sccc2Br)CC(=O)c2ccc3c(c2O1)CCCC3	587529964	BZLIODJSROGMBA-IBGZPJMESA-N	434.380	5.464	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)C(Cl)Cl	587544873	PHXDXANZTOBBLN-DYESRHJHSA-N	435.690	5.706	50	1	IKGF	
CCc1ccc([C@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587673230	LPELVTTUHQFQFG-BUXKBTBVSA-N	441.182	5.323	50	1	IKGF	
CCCCCC/C=C/C(=O)CCSSCCC(=O)C[C@@H](CCCCCC)SC	653861833	VZTYCWVDBHNTNB-HJSOSKBTSA-N	446.788	7.905	50	1	IKGF	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@@H]2c1c2ccccc2cc2ccccc12	1857651334	GBWCIGBWBNPNKT-XMMPIXPASA-N	429.479	5.063	50	1	IKGF	
CC(C)(O)c1ccc2c(c1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)Oc1ccc([N+](=O)[O-])cc1	2356846547	ADBZVPIMPOFRAY-HDYLNDSGSA-N	437.536	5.438	50	1	IKGF	
C=C(Br)[C@](Cl)(CBr)CC[C@@H](Br)C(C)(C)Cl	1639180	HFTFRDQDWSJWDM-PSASIEDQSA-N	445.848	5.829	50	1	IKGF	
O=C1c2ccccc2-c2cc(-c3ccccc3OCCBr)nc3ccc(O)c1c23	586984664	NVBLXOVPFNFSLB-UHFFFAOYSA-N	446.300	5.593	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)([C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2=O	587462289	XFYPQIYUGANEFG-WMZHIEFXSA-N	439.980	5.227	50	1	IKGF	
COc1ccc2cc([C@@H](C)c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)ccc2c1	587935383	UFTULBUMJNQXFC-GFCCVEGCSA-N	428.426	7.534	50	1	IKGF	
Cc1nc(COc2cccc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c2)cs1	587020729	XKXDOBFXYXNPDR-UHFFFAOYSA-N	447.454	7.231	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@]1(C=C(CCl)OC=C1OCc1ccccc1)CC2=O	587458723	FHCLSESLQPXVGH-DEOSSOPVSA-N	426.896	5.260	50	1	IKGF	
CC(=O)Nc1c(C)cc(C)c([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587496074	BMKJMZXEQCEVGA-RUZDIDTESA-N	425.956	5.549	50	1	IKGF	
C[C@H](Cl)C(=O)Nc1c([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)oc2ccccc12	587500266	ZRNVJWKCZKYQJM-HWRSSNJWSA-N	437.923	5.758	50	1	IKGF	
O=C=Nc1ccc([C@@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587574746	YEHWMRSYASVHTI-SHQCIBLASA-N	435.435	5.265	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(N=C=O)c(Br)c1	587900465	QIPCOCCSLBKXOQ-UHFFFAOYSA-N	441.506	5.241	50	1	IKGF	
COc1cccc(-c2cc(O)cc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c2)c1	587933898	ZCRJNSCFINRSDU-UHFFFAOYSA-N	442.409	7.269	50	1	IKGF	
C[C@]1(CCCCCCCCCCCCc2ccc(O)cc2)C[C@@]2(C)OC(=O)C[C@@H]2OO1	2356463158	QRPPIDRCLPPPDS-AYRHNUGRSA-N	432.601	6.411	50	1	IKGF	
CCSc1nc(NCCc2ccccc2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	28862056	GWPZAFFIOBYFPC-HXUWFJFHSA-N	438.000	5.573	50	1	IKGF	
O=C1C[C@@](c2ccccc2)([C@@H](Cl)C(=O)Nc2ccccc2)Oc2c1ccc1c2CCCC1	587498548	ONFUSYUMEJXXKF-AHKZPQOWSA-N	445.946	5.672	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCl)c1ccc(Br)cc1	587546539	OPCVSIHBYMOEGK-WIYYLYMNSA-N	445.696	5.251	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@@]2(CBr)C3(C)C)N1	587672349	FKIRMDHKWLAPKG-DRJHQHNCSA-N	445.214	5.539	50	1	IKGF	
C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@]45C[C@]35CC[C@@]12C	685935527	WQGJXPXTLGQILL-WNKRBIMJSA-N	440.712	7.348	50	1	IKGF	biogenic,in-vitro
N#Cc1cccc([C@@]2(CCCCCl)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1	963208259	SEJCYDLCNHLXTO-NSOVKSMOSA-N	439.990	6.334	50	1	IKGF	
Cc1cccc2c1O[P@@](=O)(N(CCCl)CCCl)O[C@@H]2C(Cl)(Cl)Cl	1855878	ZPRPMGSHXHEUMS-MYODQAERSA-N	441.506	5.703	50	1	IKGF	
N[C@@H](c1ccsc1)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587024632	DBCGUFLDJMKNAN-JTQLQIEISA-N	434.253	6.092	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(F)cc2)([C@@H](C)Br)N1	587736401	ZRVNCQFTYGUWSB-YRUZYCQGSA-N	445.145	5.289	50	1	IKGF	
O=C(O)CCCOc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1	1857586918	HBFOLOLPCTXVRF-UHFFFAOYSA-N	442.552	5.415	50	1	IKGF	
C[C@](Cl)(C=CBr)[C@@H](Cl)C=C[C@@](Cl)(CCl)CBr	2356686781	SJCGVABXUCTGDH-GUBZILKMSA-N	433.826	5.667	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3ccc(F)c(F)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587056992	SVRVZRAMQUBTJA-ZROIWOOFSA-N	443.284	6.620	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C)c(Cl)c1)([C@H](C)Br)CC2=O	587456606	RWAFJTQNYOJWTP-ZSEKCTLFSA-N	437.761	5.951	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(NC(=O)C(C)C)cc1)([C@@H](C)Cl)CC2=O	587459210	NDWUADGNGSIXCR-OYLFLEFRSA-N	429.944	5.427	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(C)C1(C)C	587674138	TUUPQIPILLDAQM-ZLMCBENZSA-N	445.214	5.537	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(CCl)cc2)N1	587687256	ZLMQXMQXMMVDPW-WNSKOXEYSA-N	444.775	6.153	50	1	IKGF	
CC1CCN(Cc2ccc(NC(=O)NN=C(c3ccccc3)c3ccccc3)cc2)CC1	1857619366	RFBGPCFKMWJRDF-UHFFFAOYSA-N	426.564	5.493	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@@]21C	43323406	UDKXRKKPBOEFRD-RLUZRFLSSA-N	432.645	5.878	50	1	IKGF	
CNc1cc(C)nc2ccc(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)cc12	169352610	FSMYMAHMEYCENT-UHFFFAOYSA-N	446.382	5.513	50	1	IKGF	
CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1C[C@@H](OO)O[C@H]1[C@@H](O)CO	473119328	ARQAMJJTQQMHHE-SCDRESIJSA-N	446.625	5.118	50	1	IKGF	
C=C(c1ccc(-c2ccccc2)cc1)[C@H]1COC2(CCC(Nc3ccccc3)CC2)OO1	44182357	PXMGCVUEUFFERM-QBYNGQAISA-N	427.544	6.465	50	1	IKGF	
N#C/C(=C\c1cn(Cc2ccc(F)cc2)c2cc(Cl)ccc12)c1ccc(C(=O)O)cc1	263620660	KOJRGZHWAHYXMU-YBFXNURJSA-N	430.866	6.244	50	1	IKGF	in-vitro
CNc1c(F)cccc1-c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587136020	VKNZCGUDMQTNKH-UHFFFAOYSA-N	446.214	6.831	50	1	IKGF	
CSc1nc(NCc2ccccc2)c2cnn(C[C@H](Cl)c3ccc(Cl)cc3)c2n1	28862099	JUBQMCOOSJGKFM-SFHVURJKSA-N	444.391	5.794	50	1	IKGF	
CO[C@@H]1O[C@]2(c3ccc(COCc4ccc(F)cc4)cc3)CC[C@H]3CCCC[C@@]31OO2	38153522	OGPDZYMRJKBHID-KMRPREKFSA-N	428.500	5.369	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(CCc4ccccc4)c1C)[C@@H](C2)C3=O	587419705	YEIVAXHAQFDJQZ-BKMJKUGQSA-N	435.951	5.238	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cccc(Cl)c1Cl)CC2=O	587456265	LTOCBPBRVCYKRQ-LJQANCHMSA-N	444.152	5.907	50	1	IKGF	
COC(=O)c1c([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n(C2CC2)c1C	587500248	ZPHTVBUHJXHBIV-VWLOTQADSA-N	441.955	5.205	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1CC[C@H]2Br	587686560	WPWDGKLCPTXNGD-CXWAGAITSA-N	439.166	5.076	50	1	IKGF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](CCl)(c2cc(Cl)ccc2Cl)N1	962973352	KHWIKXFKJVAMPU-DYVFJYSZSA-N	441.088	5.006	50	1	IKGF	
N=C(Nc1ccc(CCNC(=O)CCCC[C@@H]2CCSS2)cc1)c1cccs1	13917805	CRTPLFSXMWNELU-GOSISDBHSA-N	433.668	5.558	50	1	IKGF	
CCCC[C@H]1C(=O)O[C@@H]2O[C@@]3(CCCCc4ccccc4)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	38152970	VYYHWSPQTXJHED-AAFHFFTASA-N	442.596	5.958	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1C1CC1	587327773	RJNISHDZPXHUBW-UKILVPOCSA-N	439.914	5.778	50	1	IKGF	
CC(C)C[C@H]1C[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356473016	QMPQDXYRILJLLQ-BBIOXLDDSA-N	428.657	6.308	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCBr)c1ccc(F)cc1	587573013	UPMYRZMLNLCMCV-KNQAVFIVSA-N	443.268	5.173	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(Cl)cc2)N1	587671730	AKMPFQDPDMPBAI-BTDLBPIBSA-N	447.573	5.414	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2CCBr)N1	587673039	JUONRRPIEQTPQN-VOJFVSQTSA-N	427.155	5.149	50	1	IKGF	
CC(=O)CCCCCCCCCCCC[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C)N1	2356338334	UOWPWXFFEDRGOE-GVAUOCQISA-N	439.801	7.788	50	1	IKGF	
C/C(=N\NC(=O)c1cc(Br)ccc1O)c1cc2cc(-c3ccccc3)ccc2[nH]1	95558483	BIJBHBYCXMDKFN-VULFUBBASA-N	448.320	5.457	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@](C)(C(=O)OCCCCCCCCCl)O[C@@H]3O[C@]4(C)CC[C@H]1[C@@]23OO4	103194231	OQSIGHZALHTJJO-CYYHDTDOSA-N	444.996	5.114	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1c(C(=O)OCC)c(C)n(CC)c1C)CC2=O	587457907	DDTGJRLQRPPMMJ-DEOSSOPVSA-N	447.959	5.059	50	1	IKGF	
Cc1nc(Nc2ccc(OCCCBr)cc2)c2cnn(-c3ccccc3)c2n1	1772628572	BYRYFTRFSHKXCF-UHFFFAOYSA-N	438.329	5.031	50	1	IKGF	
ClC[C@]1(C(Cl)Cl)C2[C@H](Cl)[C@H](Cl)C1(C(Cl)Cl)[C@@H](Cl)[C@H]2Cl	2356559368	ICTWAJXDCVGTJO-ORGOIROBSA-N	448.259	5.878	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@H](Br)[C@H]1CC[C@@]2(C)C1(C)C	587685454	TUUPQIPILLDAQM-DWVCAVKESA-N	445.214	5.537	50	1	IKGF	
Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(=Nc2ccc(C#N)cc2F)[nH]c2ccsc12	1857612158	PUGCHJFNFNNTED-ONEGZZNKSA-N	441.491	5.814	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@H](C=C(C)CCC=C(C)C)O3)O[C@H]2C=C1C	2356336119	JSCKLKJMTSHYBU-VQHLWIOESA-N	440.580	5.533	50	1	IKGF	
C[C@@H](c1ccccc1)N(Cc1ccccc1)C1=NC[C@@H](CI)S1	82052510	OQRQOBQUVFYBAT-MAUKXSAKSA-N	436.362	5.156	50	1	IKGF	
C=CC[C@@H]1[C@H]2[C@H](C)C(=O)C[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	207102173	OMJWIGNETVHEHH-NVSFZZGMSA-N	432.680	5.369	50	1	IKGF	
FS(F)(F)(F)(F)c1cc(Br)c2[nH]c(/C=C/CBr)nc2c1	586972918	CTWHRHXIRVWEDF-OWOJBTEDSA-N	442.045	6.391	50	1	IKGF	
N[C@H](Cc1cscn1)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587029695	SUZGRHQINGKAPH-SECBINFHSA-N	449.268	5.682	50	1	IKGF	
N#C[C@@H](c1nc(-c2ccccc2)cs1)[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587536352	VDWACWDPIAPZTA-CPJSRVTESA-N	448.975	5.939	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccsc1CC[C@@H]2Br	587859376	WECCLLBFMAAQKH-XQYJLFIXSA-N	445.195	5.137	50	1	IKGF	
Cc1cc([C@@]2(CCl)NCCc3c(Cl)cc(Cl)cc32)c(C)n1-c1ccc(F)cn1	963122458	OIOOOBWHCXWNOM-OAQYLSRUSA-N	438.761	5.563	50	1	IKGF	
C[C@@H](C[C@@H](CC(=O)C[C@@H](C)C(Cl)Cl)c1nccs1)C(Cl)(Cl)Cl	2356798947	TUBAUTQJLDVKQN-UTLUCORTSA-N	425.636	6.412	50	1	IKGF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=O)C(C)(C)CCC1	64633402	WFSDNSUFYNCHHL-DVOXXZCQSA-N	442.687	9.278	50	1	IKGF	in-vitro
FC(F)(F)[C@H]1C[C@@H]1c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587093501	NVQJEBMUTHAKCI-WDSKDSINSA-N	431.146	6.649	50	1	IKGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc1	587187831	LJQVGJHCAADLSD-ODLFYWEKSA-N	444.332	6.277	50	1	IKGF	
CC(C)(C)c1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587326832	NDRIRYFKLSURLT-BVAGGSTKSA-N	438.926	6.322	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OC(F)F)c(CCl)c1	587891585	BCPWVTKILLXXBC-UHFFFAOYSA-N	432.681	5.044	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1ccc(OC)c(Br)c1)CC2=O	587456083	KICDUXRCWZGFQX-HXUWFJFHSA-N	439.733	5.215	50	1	IKGF	
COc1ccc([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1Cl	587688181	JMVDUIWDWRDQRY-MGNBDDOMSA-N	433.148	5.267	50	1	IKGF	
Cc1cc([C@@]2(CCCCCCl)c3ccsc3CCN2Cc2cccn2C)ccc1F	962398951	OLTANTBHFZZWTO-VWLOTQADSA-N	445.047	6.635	50	1	IKGF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](CCCCCCl)(c2ccccc2F)N1	962966912	BEDYOTTZCWGLBE-DYESRHJHSA-N	446.296	5.399	50	1	IKGF	
C=C(C)[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C)OO	2356423621	IDHAFXOFXHXZPR-KHQJBSKRSA-N	442.684	7.167	50	1	IKGF	
C/C(=C\[C@@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C)OO4)[C@H](C)C(C)C	257384568	BEFYGZGLHDYVIF-COBSSJKFSA-N	442.684	6.864	50	1	IKGF	endogenous,in-man
C[C@@H](c1ccc(CBr)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	586972750	AVQNWENLUKZFEY-VIFPVBQESA-N	439.107	5.280	50	1	IKGF	
CCCCc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587328511	USUBUGKRZIJNGD-AZGAKELHSA-N	438.926	6.367	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1ccc(C(C)(C)C)cc1)([C@H](C)Br)[C@@H](C2)C3=O	587415610	VQUDBGGTIWYPSD-LBDOCTSOSA-N	429.354	5.419	50	1	IKGF	
C[C@@H]1CC[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)[C@H](Br)C1	962952519	IOBPZBFAAHBRJD-XVSDVWIESA-N	432.324	5.136	50	1	IKGF	
CC(C)[C@@H](C)[C@H]1C[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	44430929	FYNMKNFAKCHMLL-SWOIOYSJSA-N	442.684	6.554	50	1	IKGF	
C[C@H](C(=O)CC[C@@H](C)CCl)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	136021498	BVOGBHPKEJQUOQ-WQTURIIHSA-N	449.075	5.966	50	1	IKGF	
O=C(N/N=C\C1=C(Cl)c2ccccc2CCC1)C1=C(Cl)c2ccccc2CCC1	299819898	CADZFLWMTVVNQE-DICXZTSXSA-N	425.359	6.061	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c(C)c1C	587329327	XTLCJPJLZYGIJU-AHWVRZQESA-N	438.926	6.258	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](Br)Cc1ccc(Cl)cc1F)O2	587385809	QMLGSHUBCQRBRS-PKOBYXMFSA-N	426.713	5.100	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(Cc3ccccc3)c1C)CC2=O	587462416	ZFLUPCVAIAZHJW-AREMUKBSSA-N	437.967	5.911	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)cc(CBr)c2)N1	587735571	XVGBIFQMONUGNO-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2cc(Cl)sc2Cl)N1	587845010	QCOVWHHPURPNQB-NZFNHWASSA-N	443.596	5.973	50	1	IKGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C[C@H]1C[C@@H]1CCBr	72179233	TXPHTLGCQOXNCE-SXCUODMPSA-N	433.430	5.791	50	1	IKGF	
CCOc1ccc(-c2nn(-c3ccc(SC#N)cc3)c(=O)c3ccccc23)cc1OCC	587670180	IMFRHBJVQPOZPP-UHFFFAOYSA-N	443.528	5.423	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@H](Br)[C@H]1CC[C@@]2(C)C1(C)C	587686669	XBYHUOKKJXHBKR-WJPONERXSA-N	445.214	5.537	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)=CC1(C)C	2356630054	ADVPNSBGTALRGR-UHFFFAOYSA-N	444.615	7.563	50	1	IKGF	
N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4s3)cc2[C@@H]1c1ccc(Cl)cc1	64448128	LZZSGFCHYRTRPD-NRFANRHFSA-N	447.972	6.319	50	1	IKGF	
C[C@@H]1CC[C@@H]2[C@@H](C)[C@@H](OCC3C4CC5CC(C4)CC3C5)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	169340236	VRRNVNONUMWOLO-JRSJPHMTSA-N	432.601	5.283	50	1	IKGF	
[N-]=[N+]=NCCCCCCc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587260104	NSHJYNKMSWRVOU-UHFFFAOYSA-N	448.259	7.396	50	1	IKGF	
C=CCn1c(C)cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587327522	PWDODLXWVLUBSI-ILBGXUMGSA-N	439.914	5.629	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C)c1O	587328947	WQZRWCPRYDRKQV-ZJSXRUAMSA-N	426.871	5.347	50	1	IKGF	
CC[C@H](Br)[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587669566	FGRSOCAQUOZBJA-GFJSAUFNSA-N	441.182	5.540	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(CCc2ccccc2)N1	587673033	JTYCGADMIGVDET-BFUOFWGJSA-N	441.182	5.345	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O	587414810	OSVDDKAXIXJOCA-SGTLLEGYSA-N	428.109	5.040	50	1	IKGF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](CCl)(c2cc(Cl)ccc2Cl)N1	962973355	KHWIKXFKJVAMPU-SUMWQHHRSA-N	441.088	5.006	50	1	IKGF	
Br[C@H]1CCCc2ccccc2[C@@]12c1ccsc1CCN2Cc1cccnc1	962995063	DYPCKQAZZIYRNX-XZOQPEGZSA-N	439.422	5.545	50	1	IKGF	
COc1ccc2c(c1)[C@](CCl)(c1cc(C)n(CCc3cccs3)c1C)N[C@H]1CC[C@@H]21	962998284	UJZSSOMRNVAGSP-TUSQITKMSA-N	441.040	5.749	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@@H](O)CC1(C)C	2356482900	AVPAEFHIEZLSLZ-MUUNZHRXSA-N	432.648	7.693	50	1	IKGF	
CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCBr)cc1OC2(C)C	223585444	KTCLPOUSDJTKJF-HZPDHXFCSA-N	437.374	5.219	50	1	IKGF	
Cc1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1	587538026	MHNCJVHHLRLXFF-NFBKMPQASA-N	439.305	5.261	50	1	IKGF	
Cc1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1	587538029	MHNCJVHHLRLXFF-REWPJTCUSA-N	439.305	5.261	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(CBr)c(F)c2)N1	587726688	YUFAIUFCUVYWIW-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
CCOc1c(-c2ccccc2)c(-c2ccccc2)c(OCC)n1-c1ccnc(CCl)n1	587941558	WHUWXPHYVFEHEJ-UHFFFAOYSA-N	433.939	6.138	50	1	IKGF	
CCSc1ccsc1[C@H]1C(C#N)=C(N)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2	2501736	RVYOCNZHGNGBDT-FQEVSTJZSA-N	435.618	5.801	50	1	IKGF	
CC(C)c1ccc(Cn2cc(/C=N/NC(=O)c3ccc(O)c(Cl)c3)c3ccccc32)cc1	13439060	RHZJNOIZPZRNTK-CCVNUDIWSA-N	445.950	5.936	50	1	IKGF	
C=CCOc1ccc(C(/N=N\c2ccc(Cl)cc2)=N/NC(=O)c2ccccc2)cc1OC	73417800	LLAPUIBFGPAVFX-VVBAGQKUSA-N	448.910	5.789	50	1	IKGF	
CC(C)(C)c1ccc(CN(Cc2ccccc2)C2=NC[C@@H](CBr)S2)cc1	82052553	TUSLENPNMNTDHM-HXUWFJFHSA-N	431.443	5.853	50	1	IKGF	
COc1ccc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2n1	587055188	KSWJXKILKWQQTA-XNTDXEJSSA-N	438.318	5.745	50	1	IKGF	
CCn1c(-c2ccccc2)c([C@]2(CCl)CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21	587372898	NNCLOBOLTKGTOF-HHHXNRCGSA-N	444.962	6.318	50	1	IKGF	
Cc1cc([C@@]2(CCCCCl)c3cccc(F)c3CCN2[C@H]2CCSC2)ccc1F	962712277	QVVXZSBBAWSBBN-CYFREDJKSA-N	436.011	6.290	50	1	IKGF	
CC(C)c1ccc(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)cc1	13439063	JJGVEWLQTOEULJ-RWPZCVJISA-N	445.950	5.936	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(F)cc1F	587332512	LSRXJWAXIRPICL-FYYLOGMGSA-N	432.825	5.611	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1ccc(-c4ccc([N+](=O)[O-])cc4)cc1)[C@@H](C2)C3=O	587418222	SUFGQTZUOQTDOM-GBXCKJPGSA-N	435.863	5.152	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccccc2Cl)N1	587673130	KLYBZWJANJMSAU-QGHHPUGFSA-N	447.573	5.414	50	1	IKGF	
C[C@H](CC=CC(C)(C)OO)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356525498	QQEUWBZMBRKWBL-UIUXFCNASA-N	430.629	5.956	50	1	IKGF	
N#CSC[C@@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587604927	AGYKNGJZJPLCHL-BVAGGSTKSA-N	439.492	5.617	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2cc(Cl)sc2Cl)N1	587845008	QCOVWHHPURPNQB-KWKYVRJSSA-N	443.596	5.973	50	1	IKGF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](CBr)(c2sc3ccccc3c2C)N1	962943235	GENPZMJVVCMOHY-WNSKOXEYSA-N	439.422	6.254	50	1	IKGF	
CC(=O)SCCC[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1	1772575072	FPFNFOSHQLIYNZ-UHFFFAOYSA-N	433.455	5.068	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(Cc2ccccc2)[C@@H]1c1ccc(F)cc1	587319256	AWVVPUJAACJLNA-FYYLOGMGSA-N	441.296	5.267	50	1	IKGF	
C=CCn1c(C)cc([C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587689040	OXQKCZNKCZVJST-MPBGBICISA-N	425.773	5.209	50	1	IKGF	
CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)/C=C/[C@]12O[C@]1(C)C[C@H](O)CC2(C)C	257548667	TUSQPOXZYYVVMH-VGVIGBSWSA-N	448.647	6.904	50	1	IKGF	endogenous,in-man
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccccc1CC[C@@H]2Br	587677995	BXHQWHUCJQTIII-XNPNBVRTSA-N	439.166	5.076	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F	587724190	FSJCYZUIPUHQLO-VOJFVSQTSA-N	445.145	5.208	50	1	IKGF	
Fc1cc(F)c([C@]2(CBr)NCCc3cc(-c4ccccc4)ccc32)cc1F	962659428	GRZHIWNBAYLYPU-JOCHJYFZSA-N	432.283	5.555	50	1	IKGF	
CCCCCCCCCCCCCCC=C(C=O)CCCCCCCCCCCCC	2356464084	WPASVKPMONFFCM-UHFFFAOYSA-N	434.793	10.904	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@@]21C	102193110	MYGVFTXYMVTPHM-SFMWDCSLSA-N	428.657	6.785	50	1	IKGF	
CC(C)(C)[Si](C)(C)OCc1ccccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(O)cc1	204576085	DUBKTNGMEJDGSM-UNZYHPAISA-N	436.624	6.169	50	1	IKGF	
CC(=O)c1csc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587379681	ZLTGNNLBUHBLAE-UNMCSNQZSA-N	430.884	5.289	50	1	IKGF	
Cc1cc([C@]2(CCl)NCCc3c(Cl)cc(Cl)cc32)c(C)n1-c1ccc(F)cn1	963122444	OIOOOBWHCXWNOM-NRFANRHFSA-N	438.761	5.563	50	1	IKGF	
CC(C)C(=O)Nc1ccc(Cl)c(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c1	587050376	JJLUKBUBSZQVTP-UHFFFAOYSA-N	439.837	7.135	50	1	IKGF	
CC[C@@H](c1ccccc1)[C@]1(c2ccc(OCCCl)cc2)CC(=O)c2cc(C)cc(N)c2O1	587377367	WUKOUQQXMWFSLH-WNCULLNHSA-N	449.978	6.249	50	1	IKGF	
CN1CCc2c(Br)cccc2[C@]1(CCCCCl)c1ccc([N+](=O)[O-])cc1	963289431	MUDPVGKWABOTOO-FQEVSTJZSA-N	437.765	5.498	50	1	IKGF	
C[C@H](Cl)[C@H](Cl)[C@H](O)[C@H](Cl)[C@H](Cl)[C@@H](Cl)CCCCCCC=CCl	2356434555	VQLAUCXPJDIMTF-VMCMIOBHSA-N	433.074	6.497	50	1	IKGF	
C[C@](Cl)(C=CBr)[C@H](Cl)C=C[C@@](Cl)(CCl)CBr	2356686784	SJCGVABXUCTGDH-UTLUCORTSA-N	433.826	5.667	50	1	IKGF	
Cc1nn(-c2ccccc2)c2nc(-c3ccccc3)cc(C(=O)N/N=C\c3ccc(F)cc3)c12	28640934	VWIGFIGBYSNKCN-RHANQZHGSA-N	449.489	5.299	50	1	IKGF	
C=C[C@@](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	137564686	SICXMLBXUWOBEI-JCXWHIIBSA-N	442.684	7.621	50	1	IKGF	
CCCCCCCCOc1cc2nc([C@H](C)Br)[nH]c2cc1Br	587009209	XKUDRIUUIXMSBW-LBPRGKRZSA-N	432.200	6.521	50	1	IKGF	
Cc1c(F)cc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)cc1F	587133308	SLORQMNXTLJPRJ-UHFFFAOYSA-N	449.189	7.236	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(CCC2CCCC2)[C@H]1c1ccc(F)cc1	587322143	LMJQLQYGKDQPGI-GMAHTHKFSA-N	447.344	5.994	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1(CCl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587326987	NTBTVNHWKQZGOJ-NOZRDPDXSA-N	435.882	5.814	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1ccccc1C(F)(F)F)([C@@H](C)Br)[C@@H](C2)C3=O	587420356	KLQDTBIAYKIIDX-XAILHKCVSA-N	441.243	5.140	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2c[nH]c3cc(F)ccc23)N1	587729802	HTLGQQBZDZLZJT-APBUJDDRSA-N	425.704	5.225	50	1	IKGF	
COC(=O)C1=CN(c2ccc(C(C)(C)C)cc2)C(N)=C(C#N)[C@H]1c1cccc2ccccc12	95568910	BVHJKYCBBKLBII-RUZDIDTESA-N	437.543	5.492	50	3	IKGF	
COC(=O)C[C@]1(C)C[C@@](C)(C[C@@H](C)CCCC/C=C/CC/C=C\c2ccccc2)OO1	42834869	WRRKXRPXPWHLPK-NAGABPBASA-N	428.613	7.055	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OCCC34CC5CC(CC(C5)C3)C4)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	44069983	IVXKDUXGDJIKHA-ZLUVHBEHSA-N	446.628	5.818	50	1	IKGF	
C=C(c1ccc2c(c1)Cc1ccccc1-2)C1CCC2(CC1)CO[C@H](Nc1ccccc1)OO2	64436579	YWPMYFKPMRVJHI-QGEOKYBTSA-N	439.555	6.574	50	1	IKGF	
FC(F)(F)CSc1cc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)ccn1	587092555	WBYVYVMRWJFLHL-UHFFFAOYSA-N	435.365	6.937	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(NC(=O)C(C)C)cc1)([C@H](C)Cl)CC2=O	587459205	NDWUADGNGSIXCR-IZHWHUGBSA-N	429.944	5.427	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(CBr)c2F)N1	587727592	OJDKPRNMRVSVJT-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
CC(C)c1ccc([C@@]2(CCl)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(C(C)C)c1	963222534	GRFPQHSXQGQZET-AZGAKELHSA-N	436.983	5.563	50	1	IKGF	
Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(Nc2ccc(C#N)cc2)c(N)cc1C(=O)N1CC1	1772637887	CPYABBSGVVVLAO-ONEGZZNKSA-N	449.514	5.286	50	1	IKGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C	2356734477	RMOSHOXMAZYZOK-MKMJMBCESA-N	438.696	7.434	50	1	IKGF	
C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1	15157004	DFTUPAXJLNIGJB-WJJUGEOISA-N	448.647	6.904	50	1	IKGF	endogenous,in-man
CSc1nc(NCc2ccccc2)c2cnn(C[C@H](Cl)c3ccc(F)cc3)c2n1	28862104	GGEDDOAPJMUBJS-SFHVURJKSA-N	427.936	5.280	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(-c4ccc(Cl)cc4)c1C)[C@@H](C2)C3=O	587419758	ZITYVWAQGVEXKL-RDPSFJRHSA-N	442.342	5.638	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCCCl)(c2ccc(Cl)s2)N1	587849267	RTZHTHSJUOHCIS-BTDLBPIBSA-N	437.205	6.100	50	1	IKGF	
C=C(CC/C=C(\C)C=O)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]12C	685935529	YUCYVZOBBNKHJW-SJMSQJOTSA-N	438.696	7.722	50	1	IKGF	biogenic,in-vitro
CCCCCCCCCCCCCCCCNc1ccc([C@@H](C#N)O[Si](C)(C)C)cc1	195357305	KPXDMCCKBPCZHA-HHHXNRCGSA-N	444.780	8.996	50	1	IKGF	
Cc1ccc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2c1C	587055105	JXRRMLZVQUWFTJ-WQRHYEAKSA-N	435.358	6.958	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1cc(C)n(Cc3ccco3)c1C)([C@H](C)Cl)CC2=O	587458941	MDGCKTVOQSPBNZ-SSOJOUAXSA-N	441.955	5.892	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(F)cc2CBr)N1	587731779	ZWHHCIXFKGMRCM-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CSC#N)(c2ccc(Cl)cc2)N1	587842311	DPAOGBRGWXBMGL-ZMZPIMSZSA-N	425.754	5.234	50	1	IKGF	
CC(=O)OCC(C#N)=C1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	2356708081	CUKPLNYPAQNVRZ-VRRJBYJJSA-N	427.585	5.344	50	1	IKGF	
C/C(=C\[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C)OO4)[C@H](C)C(C)C	257384569	BEFYGZGLHDYVIF-KWJDXLMSSA-N	442.684	6.864	50	1	IKGF	endogenous,in-man
CNc1cccc(-c2cccc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c2)c1	587235121	LKNAJBMGTSJVSP-UHFFFAOYSA-N	425.426	7.596	50	1	IKGF	
CCCCCC[C@]1(CBr)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587324109	VZJSQUHRLJBYKC-IFMALSPDSA-N	435.333	5.994	50	1	IKGF	
CC[C@H](Br)[C@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587497480	CJWPEVWIHDBASZ-RBBKRZOGSA-N	433.773	6.253	50	1	IKGF	
O=C1C[C@@](CBr)(c2c(Cl)cccc2Cl)Oc2c1ccc1c2CCCC1	587501874	ZIPKAZOVPBNGML-HXUWFJFHSA-N	440.164	6.128	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(F)cc(CBr)c1	587570104	KGZGCYFUBSOPOJ-RXVVDRJESA-N	429.241	5.129	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)([C@@H](Cl)c2ccccc2)N1	587689414	SFJRUGITNRSHOK-AIYSXCBHSA-N	444.775	6.346	50	1	IKGF	
Cc1nn(-c2ccccc2)c2ncnc(Nc3ccc(OCCCBr)cc3)c12	1772655971	DZMYGNGHQXHWSG-UHFFFAOYSA-N	438.329	5.031	50	1	IKGF	
C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C/C1=N\NC(=O)c1ccccn1)C2	198960340	SAPAKUCYXNVLJP-CAXRXNNBSA-N	437.584	5.055	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(c1ccccc1NC(=O)[C@H](C)Cl)O2	587374405	XQDMJJXAAIODCC-LMKMVOKYSA-N	434.923	5.052	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@@H](C)Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587543322	KHSCKSBKCUZKIY-FTPHCPBZSA-N	433.891	5.666	50	1	IKGF	
Cc1c(C)c(C)c([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1C	587688943	OJMGDPNTDSVKKD-SAHAZLINSA-N	438.812	6.147	50	1	IKGF	
COc1ccc([C@H]2CC3=NC(C)=C(C#N)[C@@H](c4cc5c(cc4Cl)OCO5)C3=C(O)C2)cc1	104033102	ZLKYNDFQJLREEL-IZHWHUGBSA-N	448.906	5.803	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(Cc2c(F)cccc2Cl)[C@H]1c1ccc(F)cc1	587328139	AXIQFFQXPFQMJS-JTHBVZDNSA-N	449.280	5.903	50	1	IKGF	
O=C(Nc1ccc(S(F)(F)(F)(F)F)cc1)c1ccc(Sc2ccc(O)cc2)cc1	1857763952	HFJHKJBTBBLPEN-UHFFFAOYSA-N	447.450	7.453	50	1	IKGF	
CC(C)/C(=C\COO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@H]21	44431176	FWCDKXQSELBVPO-LHGGNZKESA-N	430.673	7.025	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2ccc3c(c2[nH]1)C(=O)c1ccccc1C3=O	586974214	SSURQQATZZIJLZ-CYBMUJFWSA-N	445.316	5.385	50	1	IKGF	
CC(C)(F)[C@@H](Br)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	587087188	MUIJQABNDAMSQW-VIFPVBQESA-N	434.025	5.408	50	1	IKGF	
COc1ccc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1OCCCCl	587547377	ZTZJOCXFMMQSMX-ZJSXRUAMSA-N	440.879	5.111	50	1	IKGF	
CCCCCCCCC(=O)CCSSCCC(=O)C[C@H](CCCCCC)SC	653857924	FVMXLMDFDICROR-QHCPKHFHSA-N	448.804	8.129	50	1	IKGF	biogenic
C[C@@H]1C=CC[C@H](Br)[C@H]2C[C@@H](Cl)[C@@H](C[C@@H](C=CC=CBr)O1)O2	2356559501	IWDNSNQPVYRRTQ-BKQXGZDCSA-N	440.603	5.103	50	1	IKGF	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCI	40823064	WVKIJZMEKURTIW-HZJYTTRNSA-N	433.418	6.351	50	1	IKGF	in-vivo
C=C(CC/C=C(\C)C=O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C	255285255	YUCYVZOBBNKHJW-PVWSWIFVSA-N	438.696	7.722	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)[C@H](Cl)c1ccccc1	587541705	DDMZLYMYKZTLEY-HUROMRQRSA-N	442.898	6.229	50	1	IKGF	
CC(C)(Br)[C@H](Cl)C[C@H](Br)[C@](C)(Cl)C=CBr	2356381699	WKBBLSRQTDAPOH-QXFUBDJGSA-N	445.848	5.827	50	1	IKGF	
O=C(Nc1ccc(N=C=S)cc1Cl)c1cc(Br)c2ccccc2c1O	169323636	VYECJWCXCNGRMV-UHFFFAOYSA-N	433.714	5.948	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1ccc(C4CCCCC4)cc1)[C@@H](C2)C3=O	587413795	QJIOQIAQCTWJKM-RDPSFJRHSA-N	441.365	5.781	50	1	IKGF	
CCc1ccc([C@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587674256	VKPNCLWFOYFGDM-BUXKBTBVSA-N	441.182	5.323	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1F	587725487	QKEVAPHJSTZPLN-ZMZPIMSZSA-N	445.145	5.208	50	1	IKGF	
C=CCCC=CC=CCCCCCCCC[C@@H]1CC[C@H]([C@H]2CC[C@@H](CC(=O)O)OO2)O1	2356639085	CXCMJRMPCNJUNT-ZFFYZDHPSA-N	434.617	6.687	50	1	IKGF	
CC(=O)N/N=C/c1nn(-c2ccc(F)cc2)c2c1CCC[C@@H]2Cc1cccc2ccccc12	26569856	WZCJFYMQMXESSF-OHPNAPQJSA-N	440.522	5.297	50	1	IKGF	
O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(C(=O)N/N=C/c2ccc(Cl)cc2)cc1	474607982	KWUNKSDKPXBNAJ-MUPAFTIGSA-N	436.298	5.250	50	1	IKGF	
Cc1ccc2c3c(cc(-c4cccc(NC(=O)[C@@H](C)Cl)c4)nc13)-c1ccccc1C2=O	586993818	QGJQFYHEWKWUJX-OAHLLOKOSA-N	426.903	5.987	50	1	IKGF	
O=C(Nc1ccccc1)c1ccc(-c2nc3cc(S(F)(F)(F)(F)F)ccc3[nH]2)cc1	587243790	IIAYERZOHAAMHF-UHFFFAOYSA-N	439.409	7.140	50	1	IKGF	
CCOc1ccc(-n2c(C)cc([C@]3(CCl)CC(=O)c4cc(C)cc(N)c4O3)c2C)cc1	587371961	IQKGBOFXKCYXFM-RUZDIDTESA-N	438.955	5.483	50	1	IKGF	
C=CCn1c(C)cc([C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587689038	OXQKCZNKCZVJST-FKIZINRSSA-N	425.773	5.209	50	1	IKGF	
O=C(OCCCCCCCCCCCCCCBr)c1ccc(O)cc1F	1857768664	FOIDWVNHYWTBLK-UHFFFAOYSA-N	431.386	6.764	50	1	IKGF	
C=C1C[C@@](C)(CCCCCCCCC=CC=Cc2ccccc2)OO[C@@H]1CC(=O)OC	2356378435	KEHGRHHBSRPTMZ-XNMGPUDCSA-N	426.597	6.975	50	1	IKGF	
CCCCC=CC=CCCCCCCCC[C@@H]1CC[C@H]([C@H]2CC[C@@H](CC(=O)O)OO2)O1	2356705854	GAPWLWSFQQHPET-ZFFYZDHPSA-N	436.633	6.911	50	1	IKGF	
C[C@]1(c2ccc(-c3ccccc3)cc2)CC(c2ccc(-c3ccccc3)cc2)=CC=C1C=O	35077274	RDYQENXSWMZIGY-JGCGQSQUSA-N	426.559	7.891	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1c(-c3ccccc3)[nH]c3ccccc13)CC2=O	587458709	FFDQYNQMMOVBRI-HHHXNRCGSA-N	445.946	6.593	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1ccc(Br)c(F)c1)CC2=O	587469018	ZUWNEVKXNDHTCL-LJQANCHMSA-N	427.697	5.346	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)[C@@H](O)CC1(C)C	2356706892	WTWSRKYSSXAJMW-NDEPHWFRSA-N	446.631	6.872	50	1	IKGF	
C=C(Cl)[C@@](Cl)(CBr)CC[C@@H](Br)C(C)(C)Br	1640612	IMLDFYLIYLKGGB-SCZZXKLOSA-N	445.848	5.829	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCl)c1cccc(C(F)(F)F)c1	587543924	CTSIUAWWYIRIEN-GHTZIAJQSA-N	434.797	5.507	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H](Br)c3ccccc32)N1	587680384	ISXLFIOZHQEKCP-AJPKGMEUSA-N	425.139	5.206	50	1	IKGF	
CSc1nc(NCc2cccc(Cl)c2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	66259880	QONBSGUEBWRGCX-SFHVURJKSA-N	444.391	5.794	50	1	IKGF	
N#Cc1cc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)ccc1N	587248645	DGXGEWLAZORCHV-UHFFFAOYSA-N	439.207	6.104	50	1	IKGF	
C[C@@]1(c2cccc3nc(CCl)oc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587328966	WTFUKDIODNYJFU-QPPBQGQZSA-N	437.854	5.686	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(NC(=O)C(C)C)cc1)([C@H](C)Cl)CC2=O	587459209	NDWUADGNGSIXCR-OWJWWREXSA-N	429.944	5.427	50	1	IKGF	
Cc1ccc(-n2c(C)cc([C@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1	587499397	SNWRUPPWWFNHGS-HHHXNRCGSA-N	433.979	6.381	50	1	IKGF	
O=C1C[C@@](CCl)(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)Oc2c1ccc1c2CCCC1	587499937	WPJFDCFJJLFCIO-AREMUKBSSA-N	447.918	6.240	50	1	IKGF	
CCCCCCCCc1ccc(-c2[nH]c3ccc(S(C)(=O)=O)cc3c2CCl)cc1	587650104	WXZMJTWWVXWYGV-UHFFFAOYSA-N	432.029	6.880	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2cccc(C(F)(F)F)c2)N1	587710801	FGBLWCFRLJQMDR-QGHHPUGFSA-N	436.674	5.624	50	1	IKGF	
O=C([C@@H](Cl)[C@]1(c2ccccc2)c2ccsc2CCN1Cc1ccco1)C(F)(F)F	962714193	RHKFFFFAEWXYQE-QUCCMNQESA-N	439.886	5.382	50	1	IKGF	
COC(=O)c1ccc(OCCCCCCCCCCCCCBr)cc1F	1857641272	UIEPPXQGIHSKPE-UHFFFAOYSA-N	431.386	6.677	50	1	IKGF	
CC(C)C(=CCOO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356440798	QQFQTVKOYPPUOZ-VEVYEIKRSA-N	444.700	7.415	50	1	IKGF	
CCSc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	28862124	ZCXFAEZLYWAZMY-SFHVURJKSA-N	444.391	6.315	50	1	IKGF	
C/C=C(\CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4)C(C)C	59085980	BGMWRNYOBDTZKI-AGXXPEKKSA-N	442.684	7.008	50	1	IKGF	
Oc1cccc(CCc2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c1	586897108	RFVGPVRIXISLCX-UHFFFAOYSA-N	443.235	6.474	50	1	IKGF	
COc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1Cl	587325645	GJWPZDMCRCFTFN-GMAHTHKFSA-N	447.289	5.687	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c(C)c1C	587329332	XTLCJPJLZYGIJU-AZGAKELHSA-N	438.926	6.258	50	1	IKGF	
CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)/C=C/[C@]12O[C@@]1(C)C[C@H](O)CC2(C)C	85907266	TUSQPOXZYYVVMH-BGTTYDEKSA-N	448.647	6.904	50	1	IKGF	endogenous,in-man
C[C@]1(c2ccc(CBr)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587538969	SUPYKFQEZFXQDA-SIKLNZKXSA-N	425.278	5.164	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCBr)(c2ccc(F)cc2)N1	587732558	OBNJQMZUDARAKH-BBATYDOGSA-N	445.145	5.290	50	1	IKGF	
CSc1ccc([C@]2(CBr)c3ccsc3CCN2Cc2cccnc2)cc1	963001437	BSDHXNISWZFRQS-OAQYLSRUSA-N	445.451	5.562	50	1	IKGF	
Cc1cc([C@]2(CCl)NCCc3ccc(O)cc32)c(C)n1-c1cccc(Br)c1	963352117	IYCKQCKALSGAOM-QFIPXVFZSA-N	445.788	5.190	50	1	IKGF	
C=C[C@](C)(CC[C@]1(O)[C@H](C)CC[C@@H]2C(C)(C)[C@@H](Br)CC[C@@]21C)OC(C)=O	2356805553	ZWBNVZYTOHWHQF-ODNRDLGDSA-N	429.439	5.641	50	1	IKGF	
O=C(N/N=C/c1cccc(COc2ccc(C(F)(F)F)cc2)c1)c1ccc(O)c(Cl)c1	29126403	BJEJRRCSYWRGIP-KKMKTNMSSA-N	448.828	5.407	50	1	IKGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@H]3CC[C@]21C	95619551	IXBAWFNSWVWXAS-LBYJDMNRSA-N	440.712	7.204	50	1	IKGF	endogenous,in-man
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2c(F)cccc2F)N1	587722125	QYPNSNWHBNIVGA-VVVCHXIZSA-N	449.108	5.039	50	1	IKGF	
C[C@@H](Br)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587875646	YUZWJRIVHMYUTI-CYBMUJFWSA-N	425.153	5.160	50	1	IKGF	
CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586949833	BVJBFWXIMGUBSX-UHFFFAOYSA-N	427.420	5.183	50	1	IKGF	
Cc1ccnc2c1CCN[C@]2(c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C)[C@@H](C)Cl	963066280	GEWHEFGBQRTJAW-OSPHWJPCSA-N	445.941	5.416	50	1	IKGF	
COc1ccc([C@]2([C@H](C)Br)c3c(F)cccc3C[C@@H]3CCCN32)cc1Cl	963119082	ZAZVWFWYSJVXLM-UYTHQXMGSA-N	438.768	5.535	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3cccc(Cl)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587054366	FLBMIYLDUVIPQG-GDNBJRDFSA-N	441.749	6.995	50	1	IKGF	
Oc1nc(-c2ccc(Cl)cc2)ccc1-c1nc2cc(S(F)(F)(F)(F)F)ccc2[nH]1	587076770	NKGVNTRBHOPWLE-UHFFFAOYSA-N	447.816	7.308	50	1	IKGF	
Cc1ccc([C@@H](Cl)[C@@]2(c3ccc(C)cc3)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499956	WXYFUZVKZWVBPV-IZLXSDGUSA-N	430.975	7.023	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCCl)(c2ccc(C(C)(C)C)cc2)N1	587683533	HOFSEDHAPHIHMG-PEBXRYMYSA-N	438.812	6.292	50	1	IKGF	
Cc1cc([C@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1F	587712805	AJIGNJFZTJCELM-VOJFVSQTSA-N	445.145	5.208	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2cccc(F)c2F)N1	587724274	GOYAZEMMEBKXME-XLFHBGCDSA-N	449.108	5.039	50	1	IKGF	
C=C(CCC=C(C)C=O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@@]12C	2356625766	YUCYVZOBBNKHJW-MUECTSLBSA-N	438.696	7.722	50	1	IKGF	
CCn1ccc2c3c(ccc21)[C@@H](c1cc(Br)c(OC)c(OC)c1)C(C#N)=CO3	36403122	CBVMUTWYYNPHST-FQEVSTJZSA-N	439.309	5.373	50	1	IKGF	
CN(C)c1ccc(-c2nc(-c3ccc(/C=C/C#N)cc3)[nH]c2-c2ccc(N(C)C)cc2)cc1	40690158	SSNVIUQZPRPOFL-AATRIKPKSA-N	433.559	6.079	50	1	IKGF	
CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@]34C=C[C@@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	255210930	FWPYIYVSYQRISA-FONACTJLSA-N	426.641	6.394	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3nc(Cl)cnc3Br)[nH]c2c1	587005893	YHVAYGMOUPEWRK-UHFFFAOYSA-N	435.603	6.093	50	1	IKGF	
N#C/C(=C\c1ccccc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1	587188926	WSNOBSOAWLBXMH-FOWTUZBSSA-N	434.908	5.081	50	1	IKGF	
C=CCOc1ccc2cccc(/C=N\NC(=O)c3cc4cc([N+](=O)[O-])ccc4s3)c2c1	33912655	UHPIGIZQHPYLPU-OYKKKHCWSA-N	431.473	5.291	50	1	IKGF	
COC(C)(C)[C@H](Br)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	586970463	FCPLWUMUGPEYFQ-SNVBAGLBSA-N	446.061	5.085	50	1	IKGF	
CC(=O)c1ccc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2c1	587054623	HGSOQVUFGSWMGU-ZDLGFXPLSA-N	449.341	6.544	50	1	IKGF	
C[C@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587114576	UPFHWOICBZGQOV-SNVBAGLBSA-N	430.364	7.585	50	1	IKGF	
O=C1C[C@@](CCCCl)(c2ccc(Br)cc2)Oc2c1ccc1c2CCCC1	587495098	BJJUTWDGNWRYED-QFIPXVFZSA-N	433.773	6.208	50	1	IKGF	
O=C1C[C@](CCCl)(c2ccc(Br)cc2F)Oc2c1ccc1c2CCCC1	587502624	FKWOHKVYBHTCID-OAQYLSRUSA-N	437.736	5.957	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(C2CCCCCC2)N1	587674728	ZUNVRBOZGVMJFH-KPZWWZAWSA-N	433.203	5.683	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Cl)cc(CCl)c2O)N1	587686613	WAZDSMUXGQSCMI-LZVRBXCZSA-N	433.148	5.484	50	1	IKGF	
CCCn1c(C)cc([C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587688724	NLMCZLFQIIDBGI-MPBGBICISA-N	427.789	5.433	50	1	IKGF	
Cc1cc([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(Cl)cc1F	587722631	YZOSXAJXZBLKTI-MLCYQJTMSA-N	435.139	5.706	50	1	IKGF	
N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4[nH]3)cc2[C@H]1c1ccc(Cl)cc1	64446987	VLGUCLURVXHEOV-OAQYLSRUSA-N	430.920	5.586	50	1	IKGF	
FC(F)(F)c1cc(C2CC2)n(Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)n1	587118227	KGOFIFGAZOEWQF-UHFFFAOYSA-N	432.340	6.361	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C)c1O	587328945	WQZRWCPRYDRKQV-XUZZJYLKSA-N	426.871	5.347	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(F)c(F)c2)N1	587724270	GNYBPQLALJBFNA-XLFHBGCDSA-N	449.108	5.039	50	1	IKGF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587960802	CAXAWRNPUYHPRG-YUMQZZPRSA-N	433.240	6.141	50	1	IKGF	
C[C@H](CCc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)CC(=O)O	587963240	RDWBDYPHEAABIJ-SSDOTTSWSA-N	437.228	6.026	50	1	IKGF	
C=C[C@](C)(CC[C@]1(O)[C@H](C)CC[C@@H]2C(C)(C)[C@H](Br)CC[C@]21C)OC(C)=O	2356805555	ZWBNVZYTOHWHQF-OYXSRHOWSA-N	429.439	5.641	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(N=C=O)cc2)N1	587742677	SVAULXXSOIFHSH-IQMFZBJNSA-N	437.312	5.382	50	1	IKGF	
Fc1ccc2ccn(CCC[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c2c1	1857536288	VGQNSHSTSNNYSY-UHFFFAOYSA-N	438.506	6.165	50	1	IKGF	
CC(C)=CCC[C@]1(C)C=C[C@@H](OC(=O)C=C(C)C)[C@](C)(O)C=CC(=O)C(CCl)=CC1	1857743642	XWSTXVXVPFMVSJ-PZUNEJSGSA-N	435.004	5.619	50	1	IKGF	
CSc1ccc(CCC[C@H]2C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]5[C@H](C)CC[C@@H]2[C@@]35OO4)cc1	38152978	CCFGMXMGPORTNC-PZFKRUOTSA-N	432.582	5.120	50	1	IKGF	
C=CCc1cccc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c12	587053765	ABHFGPLUFYWYRG-UYRXBGFRSA-N	447.369	7.070	50	1	IKGF	
COc1ccc(OC)c([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587325056	BSYQZSLZLRELPM-ISKFKSNPSA-N	442.870	5.042	50	1	IKGF	
Cc1cc([C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1C(C)C	587689230	RALVBAGLFWTXBU-MPBGBICISA-N	427.789	5.604	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2nn(-c3ccccc3)cc2CCl)cc1	587906483	HODKABYIOVBNOU-UHFFFAOYSA-N	433.338	6.340	50	1	IKGF	
ClCCCOc1cccc([C@@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1	963816568	DXQFSDKAEQMLKP-SANMLTNESA-N	446.978	5.990	50	1	IKGF	
N#Cc1ccc(/C=N/c2ccccc2C(=O)NNc2ccnc3cc(Cl)ccc23)cc1	1772630641	JNJXZRJFEYJEHO-RWPZCVJISA-N	425.879	5.267	50	1	IKGF	
Cc1ccc2c3c(cc([C@H](Br)Cc4ccccc4F)nc13)-c1ccccc1C2=O	586995166	JICXFVDNEZCITP-HXUWFJFHSA-N	446.319	6.572	50	1	IKGF	
COc1cc2c3c(c1)O[C@]([C@H](C)Br)(C14CC5CC(CC(C5)C1)C4)[C@@H](C2)C3=O	587412858	DCBMNEQGWRZJLH-DUVLJWBJSA-N	431.370	5.181	50	1	IKGF	
CCCCCC(=O)Nc1ccc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587498535	OCXQJUAERMDVFS-AREMUKBSSA-N	439.983	6.184	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(CCl)cc2)N1	587687252	ZLMQXMQXMMVDPW-IQMFZBJNSA-N	444.775	6.153	50	1	IKGF	
COC(=O)C[C@]1(O)OO[C@](C)(C[C@@H](C)CCCCCCCCc2ccccc2)C[C@@H]1C	2356611064	HSOZFFZZJNQVGR-RLBRRGQKSA-N	434.617	5.984	50	1	IKGF	
O=C(c1cccc2cc(N=C=S)ccc12)c1cn(CCN2CCOCC2)c2ccccc12	13755922	ZBONSYJIEUQYMU-UHFFFAOYSA-N	441.556	5.092	50	1	IKGF	
O=C(Nc1cc(-c2ccc3c(c2)OCO3)cc(-c2ccc3c(c2)OCO3)c1)C(Cl)Cl	95562716	KFIRQVYNVBPGSP-UHFFFAOYSA-N	444.270	5.220	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(NC(=O)C(C)(C)C)cc1)([C@@H](C)Cl)CC2=O	587457858	CPOXNWZHQLTWLC-BZQUYTCOSA-N	443.971	5.817	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587672101	CWGAYSXOQLMHLY-ORAYPTAESA-N	441.182	5.378	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccccc2CCBr)N1	587673038	JUONRRPIEQTPQN-BBATYDOGSA-N	427.155	5.149	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@@]3(C)C2=C(C=O)C[C@H]2CC(C)(C)C[C@H]23)c(C)c1Cl	14507489	HTYGPZSURXEEQG-GJEKDOJQSA-N	432.944	5.250	50	1	IKGF	endogenous,in-man
CC/N=c1/cc2oc3cc(NCCCCl)c4cc5ccccc5cc4c3nc-2cc1C	29057939	XIBKVWDAQZWBIZ-HFTWOUSFSA-N	429.951	6.509	50	1	IKGF	
CC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(/C=C(\C#N)c4nccs4)cc3)nc12	216876844	DGQPXPZJCIMXGK-XNTDXEJSSA-N	428.521	5.451	50	1	IKGF	
O=[N+]([O-])c1cc(/C=C/c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)ccc1Cl	587048868	ZOJQCHXZAAHBGO-QHHAFSJGSA-N	425.766	6.952	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc([C@H]3CCCN3Cc3ccc(Cl)cc3)[nH]c2c1	587077615	UUDBYLAQJSOPRP-QGZVFWFLSA-N	437.865	7.211	50	1	IKGF	
Cc1cc([C@@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccccc1	587497153	HIGPOEPFBMLUBW-WINIVTDRSA-N	433.979	6.461	50	1	IKGF	
CC[C@@H](Br)[C@@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587497478	CJWPEVWIHDBASZ-IRLDBZIGSA-N	433.773	6.253	50	1	IKGF	
CC(C=O)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC3	2356723103	YWWKREGHNURJMN-RGEKOYMOSA-N	438.696	7.434	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3ccnc(Br)c3Cl)[nH]c2c1	587005255	FHMOOYUPJZTJSA-UHFFFAOYSA-N	434.615	6.698	50	1	IKGF	
O=C(CCl)N[C@@H](Cc1ccccc1)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587101491	HHIDJIZCJDTXRW-QFIPXVFZSA-N	426.903	5.085	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C(C)C)cc1C(C)C)([C@@H](C)Cl)CC2=O	587461034	VXBLSUAITPCFLD-WGDIFIGCSA-N	429.000	7.080	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCl)c1ccc(Br)cc1	587546536	OPCVSIHBYMOEGK-GHTZIAJQSA-N	445.696	5.251	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(F)c1CBr	587554717	DYTMGSLCOZWZJW-NQIIRXRSSA-N	429.241	5.129	50	1	IKGF	
CC(C)c1ccc([C@@]2(CBr)c3ccsc3CCN2Cc2ccco2)cc1	962708724	JVJATNLYFRGRRK-QFIPXVFZSA-N	430.411	6.161	50	1	IKGF	
CC(C)[C@](C=O)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OO	2356676790	YZHMLJWUGIVIOW-TUDBYFQPSA-N	446.672	6.426	50	1	IKGF	
CCc1ccc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2c1	587057015	SXNYPJROAYYWBA-LDADJPATSA-N	435.358	6.904	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1CC(F)(F)F	587499204	LREDTDGIABQHEJ-NRFANRHFSA-N	425.878	5.646	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2cccc(Cl)c2)N1	587671764	ANNOYOWTSYZNQK-BMLIUANNSA-N	447.573	5.414	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cc(Br)ccc1NC(=O)[C@H](C)Cl	587899647	DXBOJRWTGGHLLN-NSHDSACASA-N	427.125	5.077	50	1	IKGF	
N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2[C@@H]1c1ccccc1Cl	1911571948	IFCALUVAKQOFRZ-OAQYLSRUSA-N	442.858	5.037	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@]21C)OO5	2356442269	VXKGRYVCJKAYFC-CCOJCCFDSA-N	442.640	5.797	50	1	IKGF	
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4)C(C)C	255286195	YXXHYKUZOXXRTH-GUAMEHLRSA-N	440.668	6.784	50	1	IKGF	
Cc1cc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2cc1F	587056325	OYNNSERDYIUTEM-SXGWCWSVSA-N	439.321	6.789	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(CC(C)C)cc1)([C@@H](C)Br)CC2=O	587455922	HSNSUQYRUMGOSK-GYCJOSAFSA-N	445.397	6.187	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1c(C)cc(C)c(C(=O)CCl)c1C)CC2=O	587457880	CTUBDGBMWKWRPQ-XMMPIXPASA-N	449.374	5.791	50	1	IKGF	
CCCCCc1ccc([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587500140	QUEFCPBUOMEWQW-RUZDIDTESA-N	441.409	6.554	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2c[nH]c3nccc(Cl)c23)N1	587684399	KOLHEXZTQHELHI-DYBLOJMWSA-N	443.147	5.135	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cc(Br)c(O)c(CBr)c1	587898567	MZRXKKOUUHCFLQ-UHFFFAOYSA-N	430.523	5.111	50	1	IKGF	
CC(C)[C@@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356384704	AMMKCVYTIVZBCS-UZDXPJFNSA-N	430.673	6.698	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@H]2C[C@@]3(C)C2=C(C=O)C[C@H]2CC(C)(C)C[C@@H]23)c(C)c1Cl	85911676	HTYGPZSURXEEQG-UEONZZQQSA-N	432.944	5.250	50	1	IKGF	in-man
O=CC(C=O)c1ccc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-]	587261729	HFGPRWKXJRMCGQ-UHFFFAOYSA-N	435.330	5.277	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C)c(Cl)c1)([C@H](C)Br)CC2=O	587456605	RWAFJTQNYOJWTP-YEJXKQKISA-N	437.761	5.951	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(Cc3ccco3)c1C)CC2=O	587460609	NYLLKXHNSKSWPY-DEOSSOPVSA-N	427.928	5.504	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@]23C[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C=C3C=O)N1	587820495	POUCVONYYUFUOZ-PWAQOTPRSA-N	446.404	5.751	50	1	IKGF	
CN1CCc2c(Br)cccc2[C@@]1(CCl)c1ccc(O)c(Cl)c1Cl	963289605	OLGJGFHFZBNIRG-KRWDZBQOSA-N	435.576	5.432	50	1	IKGF	
CC(C)[C@@H]1[C@H](Br)[C@H]2C[C@@H]3[C@H]4[C@](C)(CC[C@@]13C2)[C@H](Br)CC[C@@]4(C)O	2356531536	CEVNGDRWSBSPJM-VOZPVISRSA-N	448.283	5.773	50	1	IKGF	
C[C@H](CC=CC(C)(C)OO)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)[C@H](C)[C@@H]1CC3	2356630046	ZZPZKMYPOIZSRW-AMFIWBSPSA-N	444.700	7.557	50	1	IKGF	
CC(C)[C@]1(Cl)CC[C@@H]2[C@]3(C)CCC[C@@](C)(C(=O)O)[C@H]3C[C@H](Cl)[C@@]2(Cl)[C@H]1Cl	8830761	CUPOGARAUNRNNM-NCAZAWNWSA-N	444.270	6.523	50	1	IKGF	
CCOC(=O)c1cnc2c(cnn2C[C@@H](Cl)c2ccccc2)c1NC1CCCCC1	13491824	WOCXDLCUXSXXSY-HXUWFJFHSA-N	426.948	5.333	50	1	IKGF	
O[C@@H](CCCCCCc1ccccc1)c1ncc(-c2ccc(CBr)cn2)o1	98208705	LMYCIAKTMGFSLZ-FQEVSTJZSA-N	429.358	5.858	50	1	IKGF	in-vitro
BrCCCCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	586972388	OXTWQSZCDWGPBY-UHFFFAOYSA-N	438.163	5.622	50	1	IKGF	
C[C@]1([C@H](Br)c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587538622	QFLIAVUJNCQZMV-QIJUGHKUSA-N	425.278	5.249	50	1	IKGF	
Cc1cccc([C@]2([C@H](C)Br)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587539664	XFGRTWDNMVXEQY-NQKDMWHGSA-N	439.305	5.341	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CSC#N)(c2cccc3ccccc23)N1	587846244	PQKCBLQOJVFJIJ-FPTDNZKUSA-N	441.369	5.733	50	1	IKGF	
C=C(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356704907	MSFASZXZLNRTBR-IVENGUNJSA-N	426.641	6.394	50	1	IKGF	
CSc1cccc(-c2cc(NC(=O)C(Cl)Cl)cc(-c3cccc(SC)c3)c2)c1	95559341	KOZOTMQREAGJCG-UHFFFAOYSA-N	448.440	7.207	50	1	IKGF	
CCCCCOc1cc2nc([C@H](Br)C(C)(C)OC)[nH]c2cc1Br	586970547	GHEUGKXEXKLYCD-HNNXBMFYSA-N	448.199	5.755	50	1	IKGF	
CC1(C)[C@H]2CC[C@@]1(CBr)[C@]1(C2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587538713	RKHFOBSKFYUZDO-QMXMUAKLSA-N	443.337	5.314	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc(Cl)cc2Cl)N1	587685607	AFNSNQRHRRSDQF-XYZCENFISA-N	437.567	5.912	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(F)cc2F)N1	587724609	KHPMCGHRBJEFJD-VVVCHXIZSA-N	449.108	5.039	50	1	IKGF	
CC[C@@H](C)C(=O)C1=C(O)[C@@]23C[C@@H](C(C)(C)OO)C(C)(C)[C@@H]2C[C@@](CC=C(C)C)(C1=O)C3=O	1642676458	GIOMNQCDBFSMQL-GNNADLRQSA-N	446.584	5.229	50	1	IKGF	
CCOP(=O)(OCC)[C@@]1(C(F)(F)F)C=C(C)N(c2ccc(Cl)cc2)C(N)=C1C#N	103951042	QFCLQJFYIGJKKO-KRWDZBQOSA-N	449.797	5.325	50	1	IKGF	
Cc1nn(-c2ccc(Cl)cc2)cc1-c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587075572	IPPJOIOXKCPBCN-UHFFFAOYSA-N	434.821	7.035	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1c(Cl)ccc(F)c1Cl)[C@@H](C2)C3=O	587422456	DQQPGWFYEMCUKO-XTZNXHDOSA-N	446.099	5.179	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(CC(F)(F)F)c1C)CC2=O	587462399	QCOHNFXFEPUBFE-HXUWFJFHSA-N	429.866	5.425	50	1	IKGF	
C[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4)[C@@H]1C[C@H]1C	255244528	NGJBTKPYHONYDO-YAIQLECWSA-N	442.684	6.698	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(C[C@H]3CCCO3)c1C)CC2=O	587461192	QNGGTQWPIDBZFV-OSPHWJPCSA-N	431.960	5.042	50	1	IKGF	
C=C[C@](C)(CC[C@H]1[C@@]2(C)CC[C@H](Br)C(C)(C)[C@H]2CC[C@@]1(C)O)OC(C)=O	2356798917	SZPUFSNUPLSUGG-KJYHQLEASA-N	429.439	5.641	50	1	IKGF	
COc1c(-c2ccccc2)nc2ccccc2c1C(=O)NN(c1ccccc1)c1ccccc1	36311289	PQZWLIIGWDDMGC-UHFFFAOYSA-N	445.522	6.394	50	1	IKGF	
CCc1ccc(CC)c([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587325234	CZDQIGIWRDKPGI-AZGAKELHSA-N	438.926	6.149	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(c2ccc(F)c(Cl)c2)[C@@H]1c1ccc(F)cc1	587333992	OTRWTOQSLZYODB-IFMALSPDSA-N	435.253	5.817	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(OC)cc1)([C@H](Br)CC)CC2=O	587450561	GDIFIBBHENUEDD-IFMALSPDSA-N	433.342	5.388	50	1	IKGF	
CSc1nc(NCc2ccccc2F)c2cnn(C[C@H](Cl)c3ccc(F)cc3)c2n1	40915019	VZDNATQSUISGTG-KRWDZBQOSA-N	445.926	5.419	50	1	IKGF	
Cc1ccc(Nc2nnc(SC/C(O)=C(\C#N)c3nc4ccccc4[nH]3)s2)c(C)c1	101488071	LYTQAQGSAFPSPH-JXAWBTAJSA-N	434.550	5.360	50	1	IKGF	
Cc1cc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1CCl	587325671	GPULQRQAMBNCAL-AHWVRZQESA-N	438.926	6.470	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(F)cc1F)([C@@H](C)Br)CC2=O	587467415	RPFIUODOOQFUKQ-GIPWTMENSA-N	425.269	5.267	50	1	IKGF	
CCc1c([C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)[nH]c(C)c1C(C)=O	587684883	MRSVFMNJJYIPNM-SBKAZYGRSA-N	441.772	5.006	50	1	IKGF	
COc1ccc(Cl)c2c1CCN[C@]2(CCl)c1cc(C)n(Cc2ccccc2F)c1C	963269061	FAZAXBSCUJQBIO-XMMPIXPASA-N	447.381	5.582	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@@H](O)C[C@@]34C=C[C@@]12OO4	2356510645	GRGWPUZWMHKISD-VMYBWDHSSA-N	428.657	6.474	50	1	IKGF	
O=C(N/N=C/C1CCCC1)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1	73196624	GOLAQGHXAUEMLT-AFUMVMLFSA-N	427.464	5.197	50	1	IKGF	
Cc1ccc2c3c(cc([C@H](Cc4ccccc4)NC(=O)CCl)nc13)-c1ccccc1C2=O	586993789	OZWIYPRZTUSMDD-QFIPXVFZSA-N	440.930	5.393	50	1	IKGF	
Cc1cc2[nH]c(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)nc2c(C)n1	587058445	YZYHBSRMWYHULL-LICLKQGHSA-N	436.346	6.353	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCCCl)(c2ccc(O)cc2)[C@H]1c1ccc(F)cc1	587325065	BWGAMKFGGIBIDN-LADGPHEKSA-N	426.871	5.510	50	1	IKGF	
Nc1cc(Br)ccc1[C@]1(CCCl)CC(=O)c2ccc3c(c2O1)CCCC3	587504154	PSJBFNHWCLAYKD-NRFANRHFSA-N	434.761	5.400	50	1	IKGF	
COc1ccc2c([C@@]3(CCl)N[C@@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1	587685668	RFPOHZZDCANGHF-YBTHPKLGSA-N	437.740	5.095	50	1	IKGF	
CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C=O)/C=C/C=C(\C)C=O	936069659	OBHXTIIHLYSQRY-WLWIYASQSA-N	428.616	7.843	50	1	IKGF	in-vitro
CC(C=O)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CO	2356528820	JNAQTYYJMBJZIS-UHFFFAOYSA-N	432.648	7.860	50	1	IKGF	
CO[C@@H]1OC(=O)C=C1[C@@H](O)CC=C(C=O)CCC=C(C)CCC1=C(C)CCCC1(C)C	2356798295	PBSHMOWSRBFQCT-UKILVPOCSA-N	430.585	5.352	50	1	IKGF	
C/C(=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@H](O)CC[C@]12C)OO3)[C@H](C)C(C)C	118936914	BEFYGZGLHDYVIF-WBYACCFYSA-N	442.684	6.864	50	1	IKGF	endogenous,in-man
C[C@H](Br)[C@]1(c2ccc(C(C)(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587496902	APEOJJSBUPUOOE-LMKMVOKYSA-N	441.409	6.507	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCl)Cc1c(F)cccc1Cl	587557379	NBUOUHMBXMUOSP-KNQAVFIVSA-N	433.262	5.367	50	1	IKGF	
[C-]#[N+][C@H](c1cccc(C#Cc2cc(Cl)ccc2OC)c1)S(=O)(=O)c1ccc(C)cc1	587917719	RIRMSRCGOMEOKE-DEOSSOPVSA-N	435.932	5.449	50	1	IKGF	
C[C@@H](Cl)C(=O)Nc1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625199	DROXYDCASUYERY-SECBINFHSA-N	434.767	6.438	50	1	IKGF	
Cc1ccc([C@H](Cl)[C@]2(c3ccc(C)cc3)c3ccsc3CCN2Cc2ccco2)cc1	962703403	BNHGWJJHWDMAQA-SVBPBHIXSA-N	448.031	7.240	50	1	IKGF	
ClC[C@]1(C(Cl)Cl)[C@@H]2[C@H](Cl)[C@@H](Cl)[C@]1(C(Cl)Cl)[C@@H](Cl)[C@H]2Cl	2356559369	ICTWAJXDCVGTJO-WZRGSRLFSA-N	448.259	5.878	50	1	IKGF	
CCCCC(CCCC)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1OC	43023834	KBVGFGYFSIFYBE-UHFFFAOYSA-N	430.976	5.885	50	1	IKGF	
CC(C)C(=O)Nc1ccc([C@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499383	SKRSCVMKWLAJBC-IVCQMTBJSA-N	425.956	5.648	50	1	IKGF	
O=C1C[C@H](c2ccc(OCCBr)c(Cl)c2)Oc2c1ccc1c2CCCC1	587500908	VJVBALQSXKEJNT-HXUWFJFHSA-N	435.745	5.699	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2cc(F)ccc2F)N1	587721472	VYEAZCICFQULDW-VVVCHXIZSA-N	449.108	5.039	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CSC#N)(c2sccc2Cl)N1	587847383	XBHGLOUUKVHXPZ-ABKXIKBNSA-N	431.783	5.295	50	1	IKGF	
CSc1nc(NCCc2cccc(F)c2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	28862012	MFMNTKJASBOAKJ-LJQANCHMSA-N	441.963	5.322	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1c[nH]c3ccccc13)([C@@H](Cl)c1ccccc1)CC2=O	587458188	HLHCMUJDFQPTBT-RRPNLBNLSA-N	445.946	6.667	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)CCC1CCCC1	587537103	AOVOFFCYVMHPPI-KNQAVFIVSA-N	431.326	5.458	50	1	IKGF	
CC1(C)C[C@H]2[C@H](C=C(C=O)[C@]3([C@@H]4Oc5ccccc5C(=O)[C@H]4C(=O)c4ccco4)C[C@]23C)C1	587601410	FUTWZRFGAOQTOS-JOOJEOAHSA-N	444.527	5.310	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C2CC2)([C@H](Cl)c2ccccc2F)N1	587725989	HDMNMBMGCLCWKA-LAOHPYGUSA-N	426.732	5.847	50	1	IKGF	
COc1cc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)nn1-c1ccccc1F	587156421	NKLLYFWYCSLDQU-UHFFFAOYSA-N	434.365	6.221	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(CC(F)(F)F)c1C)CC2=O	587462391	QCOHNFXFEPUBFE-FQEVSTJZSA-N	429.866	5.425	50	1	IKGF	
Cc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(-c4ccccn4)cc3)(C(F)(F)F)C2)cc1	1772593032	ADSGJCJBFIDIRG-DEOSSOPVSA-N	433.433	5.312	50	1	IKGF	
Nc1c([S@](=O)CCCCl)sc2nc(-c3cccs3)cc(-c3ccccc3)c12	1772623720	SSYPLCSGHBXZTD-HHHXNRCGSA-N	433.023	6.011	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(C2CCCCCC2)[C@H]1c1ccc(F)cc1	587319092	AEQUVTGYMUHVJT-JTHBVZDNSA-N	447.344	5.994	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(Cc2ccccc2Cl)[C@H]1c1ccc(F)cc1	587324997	BMKVFGOATQZBCH-JTHBVZDNSA-N	431.290	5.764	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCl)c1ccc(Cl)cc1Cl	587541267	AKOBPFSGTHTXEG-GHTZIAJQSA-N	435.690	5.795	50	1	IKGF	
Cc1ccc(C2OOC(c3ccc(CNc4ccc(Br)cc4)cc3)OO2)cc1	72175087	XMJRBNNDOZXGGT-UHFFFAOYSA-N	442.309	5.977	50	1	IKGF	
C[C@@]1(c2ccc(CCBr)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587539871	YFYJTWPGNOCLHF-REWPJTCUSA-N	439.305	5.207	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(F)c1CBr	587554716	DYTMGSLCOZWZJW-GHTZIAJQSA-N	429.241	5.129	50	1	IKGF	
CC(C)C(=CCOO)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356440797	QQFQTVKOYPPUOZ-LQOXIJNNSA-N	444.700	7.415	50	1	IKGF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@]23O[C@]24C=C[C@]25C[C@@H](O)CC[C@]2(C)[C@]4(CC[C@]13C)OO5	2356485773	SPQDOUZJNYLTPG-UEDZNOSRSA-N	442.640	5.749	50	1	IKGF	
Cc1nn(-c2cccc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c2)c(C)c1Cl	587065827	YSEKNXGMPSSQAF-UHFFFAOYSA-N	448.848	7.343	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc3c(c2)CCC3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587324597	RQBSQJSEJVMHDX-TYFWRAIDSA-N	436.910	5.902	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587325652	ZDPSWWPHMWYYJP-NRSLUSSRSA-N	435.882	5.894	50	1	IKGF	
COc1ccc([C@@]2([C@@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587499797	PFUZHNSPACVIDI-FATZIPQQSA-N	445.353	5.227	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587672369	FRWZMXABEZUNGM-YJYMSZOUSA-N	441.182	5.378	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](Br)c2ccccc2)N1	587673866	QZLIHEHXCRZFDF-CNOZUTPLSA-N	427.155	5.474	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(F)cc2)([C@@H](C)Br)N1	587736399	ZRVNCQFTYGUWSB-PJYBLOJUSA-N	445.145	5.289	50	1	IKGF	
COc1ccc(Cl)c2c1CCN[C@]2(CCl)c1cc(C)n([C@H](C)c2ccccc2)c1C	963269209	GDKYUMQHXKOWKN-CRICUBBOSA-N	443.418	6.004	50	1	IKGF	
COC(=O)C[C@]1(O)OO[C@](C)(C[C@@H](C)CCCCCCC=Cc2ccccc2)C[C@@H]1C	2356542831	ALSTZYUHBBCSGR-RLBRRGQKSA-N	432.601	6.065	50	1	IKGF	
Cc1ccc2c3c(c(CCBr)c(-c4ccc(F)cc4)nc13)-c1ccccc1C2=O	586994939	GKQIVKUCADTLIA-UHFFFAOYSA-N	446.319	6.498	50	1	IKGF	
C[C@H](Br)c1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1	587008734	NPSYINULYACOKF-QMMMGPOBSA-N	430.199	5.429	50	1	IKGF	
COc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1F	587334755	PYMMVHJTKWSWOO-JTHBVZDNSA-N	430.834	5.172	50	1	IKGF	
CC(C)Cc1ccc([C@]2([C@@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497903	DPTXUPUKUBTIQL-CRICUBBOSA-N	441.409	6.408	50	1	IKGF	
O=C1c2ccccc2[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2cc(CCl)ccc21	587500000	XFQDMJAUSYOCIK-HHHXNRCGSA-N	428.915	5.758	50	1	IKGF	
Cn1cccc1CN1CCc2sccc2[C@@]1(CCCCCCCl)c1ccccc1	962399431	PRLSWWJFSIWLJY-RUZDIDTESA-N	427.057	6.578	50	1	IKGF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@@]5(C)C3=CC[C@]12C)OO4)C(C)C	2356428820	YXXHYKUZOXXRTH-NHRLXKMISA-N	440.668	6.784	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)[C@]1(C)C[C@@H](O)CC1(C)C	2356556969	VDGWCWMBBJYECQ-FIBWVYCGSA-N	448.647	6.952	50	1	IKGF	
CSc1nc(Nc2cccc(F)c2)c2cnn(C[C@H](Cl)c3ccc(F)cc3)c2n1	40914907	KTMLSLLBYJRFEL-KRWDZBQOSA-N	431.899	5.550	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](Br)[C@H]1CC[C@@]2(C)C1(C)C	587685461	TUUPQIPILLDAQM-WBXKNRTHSA-N	445.214	5.537	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(F)c(F)c2)N1	587724271	GNYBPQLALJBFNA-XYZCENFISA-N	449.108	5.039	50	1	IKGF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CBr)(c2sc3ccccc3c2C)N1	962943234	GENPZMJVVCMOHY-NPMXOYFQSA-N	439.422	6.254	50	1	IKGF	
N#C/C(=C\c1cc(Cc2ccc(Cl)c(Cl)c2)ccc1F)S(=O)(=O)c1ccccn1	1857563571	VLJLZXYSRSMUPG-SFQUDFHCSA-N	447.318	5.457	50	1	IKGF	
CCC[C@@H](Cc1ccccc1)O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3	43328191	JYLRYHCRMICLFX-KFJMXHDXSA-N	430.585	5.622	50	1	IKGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]21C	95619549	IXBAWFNSWVWXAS-UUKUQQAMSA-N	440.712	7.204	50	1	IKGF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1cc(S(F)(F)(F)(F)F)cc([N+](=O)[O-])c1N	587917303	FSSMFVSFSBPOTB-UHFFFAOYSA-N	428.766	5.896	50	1	IKGF	
C[C@](Cl)(C=CBr)[C@@H](Cl)C=C[C@](Cl)(CCl)CBr	2356686783	SJCGVABXUCTGDH-LPEHRKFASA-N	433.826	5.667	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(F)cc2F)N1	587724610	KHPMCGHRBJEFJD-XLFHBGCDSA-N	449.108	5.039	50	1	IKGF	
Cc1cccc([C@@]2(CCCCCCCl)NC3(CC3)Cc3ccc(Br)cc32)c1	961613964	JKYXBAPICLMNNU-XMMPIXPASA-N	446.860	6.869	50	1	IKGF	
CC(C)c1ccc([C@]2(CCl)N[C@H](C(=O)O)Cc3c2cnc2ccccc32)c(C(C)C)c1	963222529	GRFPQHSXQGQZET-AHWVRZQESA-N	436.983	5.563	50	1	IKGF	
O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2cc(F)cc(S(F)(F)(F)(F)F)c2)N1	963237320	XLVOKJVBAUPLFP-QZTJIDSGSA-N	448.388	5.720	50	1	IKGF	
CCOC(=O)NN=C(C)C1=CC[C@@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	2356729362	BHLVYDMAVBWYJH-IVSAHMCRSA-N	442.600	5.539	50	1	IKGF	
C=CCCC/C=C/C=C\CCCCCCCC[C@H]1CC[C@@H]([C@H]2CC[C@@H](CC(=O)O)OO2)O1	58576525	CXEJJFRGPIOFCG-RQTATHAISA-N	448.644	7.077	50	1	IKGF	
CC(C)(F)[C@H](Br)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	587087520	RFHXIHGRWDFZEI-SECBINFHSA-N	434.025	5.408	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(F)cc2)([C@@H](C)Br)N1	587734136	SVZZPZMGYVBNEC-YRUZYCQGSA-N	445.145	5.289	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@@H](Cl)c2ccccc2)cc1	587884633	OSRPXUNUSYZJAO-DEOSSOPVSA-N	442.773	6.032	50	1	IKGF	
CN1CCc2c(Br)cccc2[C@@H]1c1ccc(OCCCBr)cc1	963289623	OVMAVABLUMZYQP-IBGZPJMESA-N	439.191	5.190	50	1	IKGF	
C=C[C@@](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)(OO)C(C)C	2356619742	SICXMLBXUWOBEI-ATTVSRPQSA-N	442.684	7.621	50	1	IKGF	
C[C@]1(CC(=O)NCc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)CC2(CCCCC2)OO1	49709095	JAAKUYNVRHUCGP-QHCPKHFHSA-N	448.390	6.480	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@@H](C)Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587322661	HWQLYMSSRLQITB-JGJBJIOOSA-N	449.909	6.203	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3cc(Cl)cnc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587057232	UTKQMEHHUPBOPC-VGOFMYFVSA-N	442.737	6.390	50	1	IKGF	
CCCCCC[C@@H](Br)/C=C/C(=O)N(Cc1ccc(Cl)cc1)CC(C)C	103280987	UOHVOCBNPSTXRQ-FIIODCPWSA-N	428.842	6.615	50	1	IKGF	
Cc1ccc([C@]2([C@@H](C)Br)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587672238	YNGHSKZASMTNIK-QUJCMNEKSA-N	441.182	5.458	50	1	IKGF	
Cc1cc([C@]2(CCCCCCl)c3ccsc3CCN2Cc2cccn2C)ccc1F	962398950	OLTANTBHFZZWTO-RUZDIDTESA-N	445.047	6.635	50	1	IKGF	
CC(=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)[C@@H](C)C(C)C	2356575787	BEFYGZGLHDYVIF-IPWSDACKSA-N	442.684	6.864	50	1	IKGF	
O=C(NNCCCc1ccccc1)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1	28642600	YWFQNIDPLBKTQP-UHFFFAOYSA-N	439.603	5.570	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@@]21C	43322987	JHRNDQFGELFISF-WOBPWLSPSA-N	432.645	5.734	50	1	IKGF	
C=C(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255236856	MSFASZXZLNRTBR-SGLZBBBUSA-N	426.641	6.394	50	1	IKGF	
Cc1ccc(C)c([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587537502	GKEBBUPGNANEAZ-REWPJTCUSA-N	439.305	5.261	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc(Cl)cc2Cl)N1	587688186	JNJWFELAQMOATG-HUTHGQBESA-N	437.567	5.912	50	1	IKGF	
CCC[C@H](Br)[C@@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21	587706126	OHHXACALYLRGQL-FDLBOYPASA-N	447.108	5.444	50	1	IKGF	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=NNC(N)=O)C[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C	2356320064	CQCNMHGZPMKDSP-LATDDTNVSA-N	445.648	5.259	50	1	IKGF	
Cc1cc(C)c(Cl)c(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1	103197647	SPIZWORIBFYOLU-UHFFFAOYSA-N	428.960	5.176	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3ccccc3OCc3cscn3)[nH]c2c1	587029276	MSPBEIPMIYDTPP-UHFFFAOYSA-N	433.427	6.923	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(Cc2ccccc2)[C@H]1c1ccc(F)cc1	587319261	AWVVPUJAACJLNA-JTHBVZDNSA-N	441.296	5.267	50	1	IKGF	
C[C@@]1(c2ccc(CBr)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587320074	DPBIAHLPPHFBDR-GMAHTHKFSA-N	441.296	5.701	50	1	IKGF	
CCCC(=O)Nc1ccc([C@]2([C@@H](C)Cl)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587460189	RXVRQGOIKAMMGU-OYLFLEFRSA-N	429.944	5.571	50	1	IKGF	
COc1ccc2c([C@@]3(CCl)N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1	587685661	RFPOHZZDCANGHF-GIPWTMENSA-N	437.740	5.095	50	1	IKGF	
COc1ccc2c([C@@]3(CCl)N[C@@H](C)Cc4ccc(F)c(Br)c43)c[nH]c2c1	587686432	VDOWSPJATGTOMY-PRWKNARSSA-N	437.740	5.095	50	1	IKGF	
COc1ccc2c(c1)[C@@](CCCCCCCl)(c1ccc(F)c(C)c1)N(C(C)C)CC2	962095703	ZNLMVPAOPONKHG-AREMUKBSSA-N	432.023	6.842	50	1	IKGF	
C[C@@]1(c2ccc(O)c(CCCl)c2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963830920	DXBRAOHXSZWABJ-MHZLTWQESA-N	446.978	5.643	50	1	IKGF	
C=C(C)[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OO	2356565528	ZCYAJVHKULICIB-KSOGJZOHSA-N	430.629	5.956	50	1	IKGF	
COC(=O)c1cnc2c(cnn2C[C@@H](Cl)c2ccccc2)c1NCCc1ccc(C)cc1	13675433	FFQHLGNJCHWFAD-JOCHJYFZSA-N	448.954	5.161	50	1	IKGF	
C=C(c1ccc(-c2ccccc2)cc1)[C@H]1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1	43491118	GNQVUOFZUOZDES-CSMDKSQMSA-N	434.532	5.864	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(F)cc1F	587332516	LSRXJWAXIRPICL-GGAORHGYSA-N	432.825	5.611	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1ccc(NC(=O)c3ccccc3)cc1)CC2=O	587460233	LIYKLFJXJXMERB-SANMLTNESA-N	449.934	5.697	50	1	IKGF	
CC(C)(C)c1ccc([C@@]2(CCCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587546047	UVYXNJCDZMXEBO-ATIYNZHBSA-N	436.935	6.176	50	1	IKGF	
CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=O	2356405662	ZXEPHOYZDSLBJV-UHFFFAOYSA-N	442.687	9.444	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](C(=O)Cl)(c2c[nH]c3ccccc23)[C@H]1c1ccc(F)cc1	587323540	KVUSQRNAEXSIKK-URXFXBBRSA-N	435.838	5.032	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccccc2Cl)N1	587673127	KLYBZWJANJMSAU-BMLIUANNSA-N	447.573	5.414	50	1	IKGF	
S=C=Nc1ccc([C@@]2(c3ccccc3)c3ccsc3CCN2Cc2ccco2)cc1	962701308	CGKMENYVZLREMQ-VWLOTQADSA-N	428.582	6.426	50	1	IKGF	
C=C(c1ccccc1)[C@H]1CCOC2(CCC(Nc3ccc(C(F)(F)F)cc3)CC2)OO1	42889940	GMJSIMMTOUTTGU-OOMBGRCJSA-N	433.470	6.207	50	1	IKGF	
O=C(N/N=C/c1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2cccc([N+](=O)[O-])c2)n1	73141787	VXPOLITUKVFBTC-CVKSISIWSA-N	435.443	5.055	50	1	IKGF	
CCc1cccc2c([C@]3(CCl)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c[nH]c12	587326368	LHXJFTTUIKTFJH-OZXSUGGESA-N	449.909	6.068	50	1	IKGF	
CCCCCCCCc1ccc([C@]2(CCCl)CC(=O)c3cc(C)cc(N)c3O2)cc1	587372978	OMHAAQIGZVCYBY-SANMLTNESA-N	428.016	6.970	50	1	IKGF	
C[C@H](Br)[C@@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587375781	OALRRUZESHCFJI-DRAMBROLSA-N	447.325	5.631	50	1	IKGF	
C[C@H](Br)[C@]1(c2cc(F)ccc2F)NCCc2cccc(-c3ccccc3)c21	962674482	XSQQIXHMHFOLKM-NPMXOYFQSA-N	428.320	5.805	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(c1ccc(CBr)cc1)C(F)(F)F	963226062	GJXUMXLPZGDHHD-MGPUTAFESA-N	426.320	6.044	50	1	IKGF	
CC[C@H](C)C(=O)C1=C(O)[C@@]23C[C@H](C(C)(C)OO)C(C)(C)[C@@H]2C[C@@](CC=C(C)C)(C1=O)C3=O	1642676456	GIOMNQCDBFSMQL-FEYIGYGNSA-N	446.584	5.229	50	1	IKGF	
BrCCCCCOCc1c(-c2ccccc2)nc2sc3ccccc3n12	1857750697	GYBVFJNVJALZSP-UHFFFAOYSA-N	429.383	6.298	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](Cl)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356383349	JWVMDCGVUCHMAE-DCRDFNDISA-N	437.108	7.009	50	1	IKGF	
C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356791657	IVFIIMONFJXEHP-XFEINWRMSA-N	444.700	7.413	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(OC)c(Cl)c1)CC2=O	587456360	NSGOWOBQJWJTEM-HXUWFJFHSA-N	439.733	5.262	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(C(C)(C)C)cc2)([C@@H](C)Cl)N1	587689492	TVVNSDORAZESQU-SOHPYSCWSA-N	438.812	6.291	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2C12[C@@H](Br)CCCCC[C@@H]2Br	963242467	QBOHUJSEUZPEGR-MNEFBYGVSA-N	443.267	6.030	50	1	IKGF	
Cc1cc([C@@]2(CCl)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c(C)s1	963832158	MAHAMPLPPLOMKS-RUZDIDTESA-N	437.008	6.053	50	1	IKGF	
CCCC[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1OC	8020260	HGVXROPDDAFOPD-RMXYQJDTSA-N	433.532	6.081	50	1	IKGF	
C=C(c1ccc(OC)cc1)[C@H]1OOC2(O[C@@H]1c1ccc(OC)cc1)C1CC3CC(C1)CC2C3	95585098	CKXMJCZXQAASLI-JTGLQJLHSA-N	448.559	5.958	50	1	IKGF	
Cc1c(C)c(C)c([C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1C	587688283	KQWTZBJQOJZJEB-SAHAZLINSA-N	438.812	6.147	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@@]1(C(=O)Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587324527	QXGPPQCGHSSSJA-WIOPSUGQSA-N	449.865	5.341	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C)cc1)([C@@H](Cl)c1ccc(C)cc1)CC2=O	587460624	UXKJQRXFXBMDOP-RRPNLBNLSA-N	434.963	6.802	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2([C@@H](C)Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587686741	DOMXTTPSGBOGHO-KWEYTQPDSA-N	441.772	5.141	50	1	IKGF	
CCOC(=O)OCC[C@@]1(C)C[C@H](OC(=O)OCC)CC[C@H]1O[Si](C)(C)C(C)(C)C	621431334	IZIVNVDSUAAYHS-LZJOCLMNSA-N	432.630	5.672	50	1	IKGF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCCCl)c1cc(F)ccc1O	963196787	RCZGTWFSRYXLNU-AZGAKELHSA-N	434.942	5.917	50	1	IKGF	
CN1CCc2c(Br)cccc2[C@]1(CCCl)c1ccc(Cl)c(Cl)c1	963289438	NCFHBJXJKSNESM-SFHVURJKSA-N	433.604	6.116	50	1	IKGF	
Cc1ccc(C)c(NC(=O)CSC2=C(C#N)[C@H](c3cccs3)C3=C(O)CCCC3=N2)c1	27550286	RNBBLMUWWOYZDN-JOCHJYFZSA-N	449.601	6.006	50	1	IKGF	
Fc1cc(F)c(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1Br	587136811	WGCWKTFGUCLOBW-UHFFFAOYSA-N	435.162	6.928	50	1	IKGF	
Cc1ccccc1[C@]1(CBr)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587321854	KXNMLMIZSAVAEW-GMAHTHKFSA-N	441.296	5.489	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCCCCl)cc2O)N1	587686574	VWNZRFGCTZROMS-FKIZINRSSA-N	442.756	5.099	50	1	IKGF	
C[C@H](Br)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587874867	IZAJDUNSEAUFGC-ZDUSSCGKSA-N	425.153	5.160	50	1	IKGF	
CC(C)=CCCC(C)=CC[C@]12OC(C)(C)[C@H](Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O	2356632345	KHMPPAOMVRXPHR-NLFFAJNJSA-N	444.955	5.641	50	1	IKGF	
COc1ccc2nc(C)cc(NC(=O)Nc3ccc(N(CCCl)CCCl)cc3)c2c1	49756869	NKVHKUPARZEZNZ-UHFFFAOYSA-N	447.366	5.480	50	1	IKGF	
CN(C)c1cc[n+](/C(C=C(C#N)C#N)=C(/O)N2c3ccccc3Sc3ccccc32)cc1	96933725	HQCNWRHVWCQLLQ-YYDJUVGSSA-O	438.536	5.001	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1	586972749	AVQNWENLUKZFEY-SECBINFHSA-N	439.107	5.280	50	1	IKGF	
O=C1C[C@@](CBr)(c2cnn(-c3ccccc3)c2)Oc2c1ccc1c2CCCC1	587499220	LNRJTDRFFFASOW-HSZRJFAPSA-N	437.337	5.007	50	1	IKGF	
CC(C)CCC[C@H](C)[C@@H]1C[C@]2(O)OO[C@@H]3C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]4CC[C@]1(C)C2=C34	2356393788	SUXPHGAHEBRLGY-BUQSPPQTSA-N	432.645	5.772	50	1	IKGF	
C=C(CC/C=C(\C)CCC=C(C)C)[C@@H](CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OO	169636583	LAGZPEHMEUMDAM-KLMKBRDJSA-N	442.728	10.073	50	1	IKGF	
C[C@@H](C[C@H](C)CCCCCCCCc1ccccc1)C[C@@]1(C)C[C@](C)(CC(=O)O)OO1	42878382	BXUWJKHPMWARGU-DTBHQADXSA-N	432.645	7.356	50	1	IKGF	biogenic
Fc1ccc(/C=C(/c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c2cccs2)cc1	587163507	KJZQVUZYYXQWQL-XNTDXEJSSA-N	446.441	8.010	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(c2ccc3c(c2)CCCC3)[C@H]1c1ccc(F)cc1	587324829	AHUITTUTPSEMJK-AHWVRZQESA-N	436.910	5.903	50	1	IKGF	
CCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1CCl	587327697	QUZCEFIATPLRTD-UKILVPOCSA-N	440.898	5.943	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1c(-c3ccccc3)n(C)c3ccccc13)O2	587370643	ASVXBCFJDHHPBX-SANMLTNESA-N	430.935	5.835	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(N3CCCC3)cc1)CC2=O	587455839	GUYZMFCPWYQMFY-QHCPKHFHSA-N	444.369	5.201	50	1	IKGF	
CC[C@H](Br)[C@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21	587705498	MVFWCZODRBNBDE-HYJLZEBJSA-N	433.081	5.054	50	1	IKGF	
CCOc1ccccc1[C@@]1(CBr)c2ccsc2CCN1Cc1ccco1	962714041	YBHJCGATBALJNV-NRFANRHFSA-N	432.383	5.437	50	1	IKGF	
Fc1cc(F)c([C@@]2(CBr)NCCc3c(Cl)cc(Cl)cc32)cc1F	963117328	DPDBAQIDYPXQIA-INIZCTEOSA-N	425.075	5.195	50	1	IKGF	
O=C1[C@H](Cl)[C@@H](c2ccc(Cl)cc2Cl)N1Nc1ccnc2cc(Cl)ccc12	1772610205	FUJBTZQKRJEEQZ-IAGOWNOFSA-N	427.118	5.713	50	1	IKGF	
Cc1[nH]nc2c1[C@](c1cc(C#N)cc(-c3ccc(Cl)s3)c1)(C(C)C)C(C#N)=C(N)O2	1772634536	HNXNXWLREVMATR-QFIPXVFZSA-N	435.940	5.000	50	1	IKGF	
Cc1ccc([C@H]2C(C#N)=C(N)Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c32)c(C)c1	1911579199	OMKGCLLFCVQKIC-QHCPKHFHSA-N	436.467	5.001	50	1	IKGF	
CCCCc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587328506	USUBUGKRZIJNGD-AHWVRZQESA-N	438.926	6.367	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587545382	RDMOFPTUKBWSLY-KBDMARMHSA-N	439.895	5.024	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(C)C1(C)C	587674137	TUUPQIPILLDAQM-PGLCVDEISA-N	445.214	5.537	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(Cc2c(F)cccc2Cl)N1	587720492	NDNPBEHEEQBUSI-XTZNXHDOSA-N	435.139	5.592	50	1	IKGF	
CO[C@@H]1C=C(Br)C(C)(C)[C@]2(CC[C@](C)(Cl)[C@H](Br)C2)[C@@]1(C)O	2356798902	SZJQNRCBAIBJTJ-DMVVEVTLSA-N	444.635	5.002	50	1	IKGF	
CC(C)Cc1ccc([C@@H](C)C(=O)NNC(=O)NC(c2ccccc2)c2ccccc2)cc1	84615494	ABVPQRAOBHSOCE-HXUWFJFHSA-N	429.564	5.109	50	1	IKGF	
FC(F)(F)c1cc(C(F)(F)F)c2c(Cc3ccccc3)c(CBr)[nH]c2c1	587625175	DLWUAMOUNDVUDX-UHFFFAOYSA-N	436.193	6.691	50	1	IKGF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@]2(CCCCCl)c1ccc(Cl)nc1	962719263	YOYVKZUHHSVMLC-VGOFRKELSA-N	439.427	5.890	50	1	IKGF	
CC1=C(C#N)[C@H](c2ccccc2C(F)(F)F)C(C(=O)O)=C(CSc2ccccc2)N1	40447623	VGPMSGCJWNHFCT-IBGZPJMESA-N	430.451	5.321	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@]2(c3ccccc3C[C@H]2Br)[C@H]1c1ccc(F)cc1	587323328	JOGUCSXTJGOISI-GIWBLDEGSA-N	439.280	5.105	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(C(F)(F)F)cc1)CC2=O	587464705	WJTQHFKARWQJCV-IBGZPJMESA-N	443.259	5.619	50	1	IKGF	
Cc1cccc([C@]2([C@H](C)Br)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587670346	KKISGHULMGMRIS-NQCMUKECSA-N	441.182	5.458	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(CC23CC4CC(CC(C4)C2)C3)N1	587687127	FNQOWVLCHDIQSD-SPNVETDYSA-N	440.828	6.163	50	1	IKGF	
CC(C)c1ccc([C@@]2(CCl)c3ccsc3CCN2Cc2cccnc2)c(C(C)C)c1	962998853	WLZAOQGOSANLRX-SANMLTNESA-N	439.068	6.931	50	1	IKGF	
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccc(N=C=S)cc1	13738413	GJRRIUVXFQLNIK-OAQYLSRUSA-N	448.419	5.566	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@@]21C	43322990	JHRNDQFGELFISF-JVBIXYJRSA-N	432.645	5.734	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]45C[C@@H](O)CC[C@]4(C)[C@]3(CC[C@@]21C)OO5	95911237	VXKGRYVCJKAYFC-IHEPTZRRSA-N	442.640	5.797	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@]([C@@H](C)Br)(C13CC4CC(CC(C4)C1)C3)CC2=O	587456037	JBPXAZAZFAWNBX-CHQDETBESA-N	447.413	6.049	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1cc(C)n(Cc3ccco3)c1C)([C@@H](C)Cl)CC2=O	587458937	MDGCKTVOQSPBNZ-NSYGIPOTSA-N	441.955	5.892	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSC#N)(c2ccc3ccccc3c2)N1	587842321	DTXDEFRGGZIMHO-JLCFBVMHSA-N	441.369	5.733	50	1	IKGF	
CC[C@@H](Br)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587874950	KZMCNWQMHKZCCW-GOSISDBHSA-N	439.180	5.550	50	1	IKGF	
COc1ccc2[nH]cc([C@@]3(CCl)c4ccccc4CCN3[C@H](C#N)c3ccccc3)c2c1	963194063	MXCSQVGLXGMKRX-KAYWLYCHSA-N	441.962	5.782	50	1	IKGF	
CC(=O)O[C@H]1C[C@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C	14508377	ADWFEADZGIHPDE-IVCZBKNWSA-N	428.613	5.537	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCl)c1ccc(C2CCCCC2)cc1	587546695	XGCWPUBYWYVNEC-SHQCIBLASA-N	448.946	6.536	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCCCCCCCC[C@@H]2Cl)N1	587705343	MYYQWMMBILOHFJ-GQWLDOHISA-N	430.833	6.840	50	1	IKGF	
CC(C)(C)c1cc(/C=C(/C#N)c2nc(-c3ccc(C#N)cc3)cs2)cc(C(C)(C)C)c1O	587921635	MYQZNWGTMLQXQV-JAIQZWGSSA-N	441.600	7.047	50	1	IKGF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2ccccc2S(F)(F)(F)(F)F)N1	962980474	UWATZNYRZAIOSB-IAQYHMDHSA-N	449.775	5.964	50	1	IKGF	
CN(C)c1cc[n+](C(C=C(C#N)C#N)=C(O)N2c3ccccc3Sc3ccccc32)cc1	1857742422	HQCNWRHVWCQLLQ-UHFFFAOYSA-O	438.536	5.001	50	1	IKGF	
CC(C)(Cl)[C@@H](Br)CC[C@@](C)(Cl)[C@@H](Br)CBr	1637290	XFBFFDLDUMHHMB-OYNCUSHFSA-N	447.864	5.703	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@]2(c3ccccc3C[C@H]2Br)[C@@H]1c1ccc(F)cc1	587323335	JOGUCSXTJGOISI-XPNTWCBSSA-N	439.280	5.105	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1c(Cl)cccc1Cl)[C@@H](C2)C3=O	587415825	YNYVVOZBDGSATJ-BBATYDOGSA-N	428.109	5.040	50	1	IKGF	
CCCn1c(C)cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587544860	PDMYEKSTKIOZKU-XUZZJYLKSA-N	425.912	5.316	50	1	IKGF	
Cc1cc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1F	587554470	DJPPQUSTIMXGBA-SIKLNZKXSA-N	443.268	5.092	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cc(CBr)ccc1F	587559857	ZUIIMOZOEDBWLT-NQIIRXRSSA-N	429.241	5.129	50	1	IKGF	
COc1ccc(/C=C(/C#N)[C@]2(C(C)(C)C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1	962732024	VYQSMNLXAJEUFN-VFYHPLEZSA-N	442.481	5.189	50	1	IKGF	
C[C@]1([C@H](Br)Cc2ccc(F)cc2F)NCCc2c(Cl)cc(Cl)cc21	963112955	UEASUDGUZMLPLR-MSOLQXFVSA-N	435.139	5.639	50	1	IKGF	
Cc1ccc(-n2c(C)cc([C@@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1C	587497218	HRYSJCCIIVAUGF-NDEPHWFRSA-N	448.006	6.689	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(NC(=O)CCl)cc2)cc1	587907053	CUQRVKMOXRKLLZ-UHFFFAOYSA-N	426.299	5.718	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](C=C(C)CCC=C(C)C)O3)O[C@H]2C=C1C	2356336120	JSCKLKJMTSHYBU-XCRFIODOSA-N	440.580	5.533	50	1	IKGF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356610391	JCLCRSATHUBFEO-IPQZABNJSA-N	442.684	6.864	50	1	IKGF	
CNC(=O)c1cc2ncn(-c3ccc(C#N)cc3)c2cc1Oc1c(C)cc(/C=C/C#N)cc1C	95552881	XQCYZRHYHRDZCT-SNAWJCMRSA-N	447.498	5.203	50	1	IKGF	
N[C@@H](Cc1cccc(Br)c1)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586983638	GZQISKFFRBHTJU-LBPRGKRZSA-N	442.251	6.225	50	1	IKGF	
CC(C)(C)OC(=O)NC(C)(C)C(C)(C)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587201948	ZNYOWLDYUIHGPH-UHFFFAOYSA-N	443.482	6.801	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2cccc(F)c2F)N1	587726733	ZJLKNARFAOEVNL-HUTHGQBESA-N	449.108	5.039	50	1	IKGF	
CC[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356655198	ZXLHLARUMBTBPX-WGFZCLNPSA-N	446.716	7.493	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccccc4)c(Cl)n3)nc2c1	587083829	NZZHKMZREVSJAR-UHFFFAOYSA-N	431.817	7.603	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2cc(Cl)cc(CCl)c2O)N1	587686615	WAZDSMUXGQSCMI-YYSFKGJASA-N	433.148	5.484	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(F)c(F)c2)N1	587724269	GNYBPQLALJBFNA-VVVCHXIZSA-N	449.108	5.039	50	1	IKGF	
Cc1cc(-c2csc(/C(C#N)=C/c3ccc(O)c(O)c3)n2)c(C)n1-c1ccccc1F	587921892	FFCMHRZOAQWNNQ-LICLKQGHSA-N	431.492	5.832	50	1	IKGF	
C=C(C)[C@]1([C@H](C)O[Si](C)(C)C(C)(C)C)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963196181	QPJDCZYLXVTROA-MCOVPRHSSA-N	446.711	6.991	50	1	IKGF	
C[C@@H](CC=CC(C)(C)OO)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356307277	QTGIEXCCAJYMHL-PUOSOPSVSA-N	428.613	6.164	50	1	IKGF	
CC(C)(C)CC(=O)Nc1cccc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c1	587242169	OINONSXZRAZTSM-UHFFFAOYSA-N	433.446	7.262	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2c[nH]c3cc(F)ccc23)N1	587737293	YZDLSQFZUYJNME-OVWNDWIMSA-N	425.704	5.225	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSC#N)(c2sccc2Cl)N1	587846975	VPWPZMGYRQHZKB-ABKXIKBNSA-N	431.783	5.295	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cccc(Br)c1OCCBr	587898987	WDENSOVRWJNTLL-UHFFFAOYSA-N	444.550	5.285	50	1	IKGF	
COc1ccc([C@]2([C@H](C)Br)c3c(F)cccc3C[C@H]3CCCN32)cc1Cl	963119080	ZAZVWFWYSJVXLM-CQURBHOASA-N	438.768	5.535	50	1	IKGF	
O=C(O)COc1cccc2c1CCC[C@H]2CCC(=O)NN(c1ccccc1)c1ccccc1	3791450	YISFTOPXJMPBQM-FQEVSTJZSA-N	444.531	5.220	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H](c3ccccc3)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	101301846	SPGVMOVJOUDMNM-FAOFTVEYSA-N	442.474	5.515	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1c(F)cc(F)cc1F)([C@@H](C)Br)CC2=O	587465030	FFRHEKGXJICHSM-CFMSYZGJSA-N	443.259	5.406	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc(NC(=O)C(C)(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587498355	NGGWHCPVPPYYNG-QMTYFTJSSA-N	439.983	6.038	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc(Cl)c(Cl)c2)N1	587686447	CRQWILQVZGHJQH-XYZCENFISA-N	437.567	5.912	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCCCl)(c2cc(F)ccc2O)N1	587732038	MSKHPLZFZHMESL-WLRWDXFRSA-N	430.720	5.230	50	1	IKGF	
CCCCCCCCC#Cc1ccccc1[C@@H]1C(C#N)=C(N)Oc2c1ccc1ccccc21	73156614	LGIDUPYTXXNRLN-NDEPHWFRSA-N	434.583	7.160	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C(C)C)cc1)([C@@H](C)Br)CC2=O	587456849	SOFPMLXFGXOHPQ-CMJOXMDJSA-N	431.370	6.112	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(-c3ccccc3F)c1C)CC2=O	587467269	PXYUBBPLFVBMSZ-VWLOTQADSA-N	441.930	5.991	50	1	IKGF	
CC(C)Cc1ccc([C@@]2([C@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497910	DPTXUPUKUBTIQL-GKVSMKOHSA-N	441.409	6.408	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2cc(F)ccc2F)N1	587721431	VLCWOPXXVDDBKZ-HUTHGQBESA-N	449.108	5.039	50	1	IKGF	
ClCCOc1ccc2cc1COC/C=C/COCc1cccc(c1)-c1ccnc(n1)N2	95578491	XTRLHFSOKPUNCR-OWOJBTEDSA-N	437.927	5.108	50	1	IKGF	
C[C@H](C(=O)CC[C@@H](C)CCl)[C@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	255201083	BVOGBHPKEJQUOQ-PIQQVHDYSA-N	449.075	5.966	50	1	IKGF	
COc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(OC)c1	587327739	REQOZWYNVVZHRS-ISKFKSNPSA-N	442.870	5.042	50	1	IKGF	
Oc1ccc(F)cc1-c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CCCl	587625193	BKEDLWJDRMGKKQ-UHFFFAOYSA-N	425.731	6.499	50	1	IKGF	
Cc1cc2c(cc1F)[C@](CBr)(c1cccc(OCc3ccccc3)c1)NCC2	962303197	VPPZNUJJFFNPMI-DEOSSOPVSA-N	440.356	5.497	50	1	IKGF	
C[C@@H](Br)[C@]1(c2cc(F)ccc2F)NCCc2cccc(-c3ccccc3)c21	962674480	XSQQIXHMHFOLKM-IQMFZBJNSA-N	428.320	5.805	50	1	IKGF	
CC(C)[C@@H]1C=CC[C@@H]2[C@H]3[C@](C)(CC[C@]12CBr)[C@@H](Br)CC[C@@]3(C)O	2356661578	HCMVLQWBPGWDHY-MPIWTDJGSA-N	448.283	5.941	50	1	IKGF	
CC(=CBr)C=C(Br)[C@H](Cl)[C@](C)(Cl)C=CBr	2356816080	CXLCVILVDNAHJT-VHSXEESVSA-N	441.816	6.077	50	1	IKGF	
FS(F)(F)(F)(F)c1cc(Br)c2[nH]c(-c3cnc(Cl)nc3)nc2c1	587085724	DBPRZPICIWYOPP-UHFFFAOYSA-N	435.603	6.093	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(N(CC)CC)cc1)CC2=O	587456501	PSIHZYKADMHEMK-HSZRJFAPSA-N	446.385	5.447	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(-c3ccccc3F)c1C)CC2=O	587467268	PXYUBBPLFVBMSZ-RUZDIDTESA-N	441.930	5.991	50	1	IKGF	
C[C@H](Cl)C(=O)Oc1ccc([C@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497672	KGWQLGFIUTWQSM-ZEUIUJOJSA-N	447.358	5.586	50	1	IKGF	
O=C1C[C@@](CBr)(c2c(F)cc(F)cc2F)Oc2c1ccc1c2CCCC1	587507234	PGYNSWKHZWZUAC-HXUWFJFHSA-N	425.244	5.238	50	1	IKGF	
CC1(C)[C@H]2CC[C@@]1(CBr)[C@@]1(C2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587538718	RKHFOBSKFYUZDO-XLIBOJQPSA-N	443.337	5.314	50	1	IKGF	
Cc1cc([C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1C(C)C	587688334	LKUWXQXOTMIHIG-MPBGBICISA-N	427.789	5.604	50	1	IKGF	
CC[C@H](c1ccccc1)[C@]1(c2ccc(OCCCl)cc2)NCCc2c(C(=O)O)cccc21	963119440	FBQJEIHPWSLESU-SQHAQQRYSA-N	449.978	5.586	50	1	IKGF	
C[C@H]1Oc2ccccc2[C@@H]2[C@@H]1C=C(C=O)[C@@H](C)[C@]21C(=O)N(c2ccccc2)c2ccccc21	1772581203	OVUPOIFDDYKCAV-RWIUXTNDSA-N	435.523	5.559	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2ccc(C(=O)Cl)cc21	587460209	SFFSDMYJTABPKM-AREMUKBSSA-N	446.886	5.177	50	1	IKGF	
Cc1ccc([C@]2([C@H](C)Br)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587537587	IGNXXNOXXXDWIB-RSDPBLMXSA-N	439.305	5.341	50	1	IKGF	
CC(C=C[C@@H](Cl)[C@](C)(Cl)C=CBr)=C(Br)Br	2356564970	KFRMUOXPJSGGJS-PSASIEDQSA-N	441.816	6.077	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@]21C)OO5	257618829	XCRHWCBOUDKLGM-NYMMLDRGSA-N	444.656	5.589	50	1	IKGF	endogenous,in-man
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1ccc(-c2ccccc2)cc1	587541689	CZWSKDOKNGPLQU-IGKIAQTJSA-N	442.898	6.155	50	1	IKGF	
CCOc1ccc([C@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CCl	587682175	BQYDTPSHFLSYMC-YUNKPMOVSA-N	426.757	5.523	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2c[nH]c3cc(F)ccc23)N1	587737288	YZDLSQFZUYJNME-APBUJDDRSA-N	425.704	5.225	50	1	IKGF	
CCOC(=O)OCC[C@@]1(C)C[C@@H](OC(=O)OCC)CC[C@H]1O[Si](C)(C)C(C)(C)C	621431333	IZIVNVDSUAAYHS-FVJLSDCUSA-N	432.630	5.672	50	1	IKGF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CCCCCl)(c2ccc(OC)c(OC)c2)N1	962963777	ZWBSCVRHJGPXJR-BVZFJXPGSA-N	426.988	5.762	50	1	IKGF	
CC(C)[C@H](C)[C@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356512821	FYNMKNFAKCHMLL-JWDVWXBQSA-N	442.684	6.554	50	1	IKGF	
CCOC(=O)c1nc2c(oc3ccccc32)c(-c2cccc(OC)c2)c1CCCCCl	587359319	XRTWBNCKLDTHCD-UHFFFAOYSA-N	437.923	6.395	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(OC(C)C)cc1)CC2=O	587457070	VJQXVLRDQFRCFH-QFIPXVFZSA-N	433.342	5.388	50	1	IKGF	
O[C@H](c1cc(-c2cccc(S(F)(F)(F)(F)F)c2)nc2ccccc12)[C@@H]1CCCN1	1857593829	XTNHAYOJSAOCDV-AZUAARDMSA-N	430.442	6.345	50	1	IKGF	
C[C@@]1(CC(=O)NCc2ccc(-c3cc(Cl)cc(Cl)c3)cc2)CC2(CCCCC2)OO1	49709098	JAAKUYNVRHUCGP-HSZRJFAPSA-N	448.390	6.480	50	1	IKGF	
Cc1ccc2c3c(cc(-c4ccc(NC(=O)CCCl)cc4)nc13)-c1ccccc1C2=O	586994366	YPHCGODXJUPBQD-UHFFFAOYSA-N	426.903	5.989	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3cc(Cl)ncc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587055828	NIKOLZBZEDVQCY-VGOFMYFVSA-N	442.737	6.390	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329665	FCENQOUUTPUWOG-RNBGLSFSSA-N	432.825	5.691	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H](Br)c3ccccc32)N1	587685520	UBBQNOSOQRCUSU-FWVNDXEPSA-N	425.139	5.206	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc(C(C)(C)C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587685663	APCDOXFXBCLNCK-QLEMLULZSA-N	438.812	6.291	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(CC23CC4CC(CC(C4)C2)C3)N1	587687126	FNQOWVLCHDIQSD-OXLVUPRKSA-N	440.828	6.163	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2cccs2)([C@@H](C)Br)N1	587845694	FLXNETIKJFGFSO-XIZWVBILSA-N	433.184	5.211	50	1	IKGF	
COc1ccc(Cl)cc1C#CCc1cccc(CBr)c1Br	587899121	ZTPYNDWXWWCSRA-UHFFFAOYSA-N	428.551	5.600	50	1	IKGF	
Cc1ccc(-c2csc(/C(C#N)=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)n2)cc1C	587921090	RUJFBLZJTCMDSB-CIAFOILYSA-N	444.644	7.792	50	1	IKGF	
CC(C)=CCCC(C)=CCCC(C)=CCC[C@]1(C)[C@@H](C)CCC(=C(C)C=O)[C@@H]1CCCO	2356463621	GOEIPLPADMXEGG-LOAGWBBBSA-N	442.728	8.526	50	1	IKGF	
CC1=C(C#N)[C@@H](c2ccccc2OC(C)C)C2=C(O)C[C@H](c3ccc(Cl)cc3)CC2=N1	103866876	QIQFBEDBKMNPIB-IQGLISFBSA-N	432.951	6.853	50	1	IKGF	
C[C@@H](Cl)C(=O)Nc1ccccc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586986210	PJGOKLLUBQFWCA-CYBMUJFWSA-N	428.875	5.385	50	1	IKGF	
O=C1C[C@](CBr)(c2cccc(C(F)(F)F)c2)Oc2c1ccc1c2CCCC1	587504850	GNBUHZPJKQBOBG-FQEVSTJZSA-N	439.271	5.840	50	1	IKGF	
C[C@H](Br)[C@]1(c2cccc(F)c2)c2cccc(F)c2CCN1[C@H]1CCSC1	962696374	DQEGDEZVAHJSFK-LFRPXUGBSA-N	438.381	5.355	50	1	IKGF	
CC(C)c1ccc([C@]2(CBr)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1	962759508	BSWMLUFTSZPNMG-QUCCMNQESA-N	440.303	5.094	50	1	IKGF	
C=C(C)[C@H](CCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@@H]3C2)O1)OO	2356795893	MPMJBADVWCXEMI-JHAMFVRWSA-N	428.569	5.095	50	1	IKGF	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1nnc(CCCC[C@@H]3CCSS3)o1)O2	45339902	PJLTZEYUAMXCIH-ZHRRBRCNSA-N	434.627	5.807	50	1	IKGF	
C[C@@]1(c2ccc(O)c(CCCl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329644	YSVIULGZOIMCHN-UPVQGACJSA-N	426.871	5.293	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1ccccc1C(F)(F)F)([C@H](C)Br)[C@@H](C2)C3=O	587420353	KLQDTBIAYKIIDX-WBUIGNHESA-N	441.243	5.140	50	1	IKGF	
CCc1cccc2c([C@@]3(CCl)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c[nH]c12	587546324	VYWSODUOMCQJDF-SQJMNOBHSA-N	433.891	5.532	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCCCCCCCC[C@H]2Cl	587547537	LVAPNEKCAGXGJG-SLSDLSHTSA-N	428.956	6.615	50	1	IKGF	
Cc1cc([C@@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1F	587712798	AJIGNJFZTJCELM-ADLMAVQZSA-N	445.145	5.208	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCCCl)(c2ccc(Cl)s2)N1	587849212	RGRSHKMHXPAMSQ-DYZYQPBXSA-N	437.205	6.100	50	1	IKGF	
C=C(C)C(=CC=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]3CC[C@@]21C	2356598202	INUZXSAEOANMOA-SPTWOZHASA-N	426.685	7.124	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@]21C)OO5	257618828	XCRHWCBOUDKLGM-GGYBQIGFSA-N	444.656	5.589	50	1	IKGF	endogenous,in-man
CCCCCCc1ccc([C@]2([C@@H](C)Cl)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587461649	XVCBGHVVCKXWLZ-WXTAPIANSA-N	429.000	6.956	50	1	IKGF	
Cc1ccc([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1[N+](=O)[O-]	587501812	YPVQRTIQAXILOH-NRFANRHFSA-N	430.298	5.038	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(CBr)cc1F	587559681	YWOSRINNFAEULJ-NQIIRXRSSA-N	429.241	5.129	50	1	IKGF	
N#CSc1c(-c2ccccc2C(F)(F)F)[nH]c2c1c(Br)cc1n[nH]cc12	587622541	PFPNGGZMMHXECM-UHFFFAOYSA-N	437.244	6.066	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(CCl)c(C#N)c3ccccn23)N1	587686286	UAGWPYNDQSNBSY-WYRIXSBYSA-N	432.724	5.075	50	1	IKGF	
CC(C)CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H](Br)C(=O)[C@@]4(C)CC[C@@H]32)C1	1911583156	AHQKZSXSOOGCAL-PALDOQLESA-N	425.451	6.013	50	1	IKGF	
CC/C(=C\C1CCCCC1)[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccccc1	8829544	YPLXNFWCWPNDOY-NPUHQOMBSA-N	443.571	7.163	50	1	IKGF	
O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2cc(N=C=S)ccc12	13755920	LBSVQGQJTYJQKW-UHFFFAOYSA-N	441.556	5.092	50	1	IKGF	
CC(C)[C@@H](C)[C@@H]1C[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	44430933	FYNMKNFAKCHMLL-QQOUZXJOSA-N	442.684	6.554	50	1	IKGF	
C=CCO/C(O)=C1\C(C)=NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)[C@@H]1c1ccco1	103875640	HXKXXFKIBJKYTE-HSBRJCCXSA-N	449.532	5.225	50	1	IKGF	
COc1cccc(-c2c(CCCl)c(-c3ccc(F)cc3)nc3c2oc2ccccc23)c1	587361324	XJFIIDGMKKNADQ-UHFFFAOYSA-N	431.894	7.244	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Cl)cc1)C(Cl)Cl	587544877	PHXDXANZTOBBLN-UTKZUKDTSA-N	435.690	5.706	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(CBr)ccc1F	587559856	ZUIIMOZOEDBWLT-GHTZIAJQSA-N	429.241	5.129	50	1	IKGF	
CCOC(=O)Nc1ccc(NCc2cccc(S(F)(F)(F)(F)F)c2)c(F)c1N	1857599898	AKYJGYNEPMATGG-UHFFFAOYSA-N	429.386	6.246	50	1	IKGF	
Cc1cc(Cl)cc(C(=O)NNCc2cccc(C(F)(F)F)c2)c1NC(=O)C(C)(C)C	103210021	YHJRKWAYKYOMRQ-UHFFFAOYSA-N	441.881	5.086	50	1	IKGF	
COc1ccc(Cl)cc1C#CCc1cc(Br)ccc1CBr	587898780	QDEDPOJXQRWNAR-UHFFFAOYSA-N	428.551	5.600	50	1	IKGF	
C[C@]12CC[C@@H]3c4ccc(OCCCCCCCBr)cc4CC[C@H]3[C@@H]1CCC2=O	28655193	ZKJKXQOXVCTXMY-AHCIIZGASA-N	447.457	6.836	50	1	IKGF	
COc1ccc([C@@H]2C(C#N)=C(C)N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)cc1OC	104694921	TUIMNKISRZNAOR-MZNJEOGPSA-N	434.923	6.083	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc([C@@H]3C[C@H]3c3c(Cl)cccc3Cl)[nH]c2c1	587048962	KCTNNIIJNDQHBV-NXEZZACHSA-N	429.241	7.798	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1ccc(NC(C)=O)c(SC)c1)CC2=O	587489531	CSGMXUJKPXRYAA-JOCHJYFZSA-N	433.957	5.125	50	1	IKGF	
CC(C)C(=CCOO)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356440799	QQFQTVKOYPPUOZ-XAPRCGGASA-N	444.700	7.415	50	1	IKGF	
C[C@@H](c1ccc(CBr)cc1)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586974413	WGSHRLTYGMFFMX-JTQLQIEISA-N	441.263	7.267	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1C	587672095	CWGAYSXOQLMHLY-BFUOFWGJSA-N	441.182	5.378	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(-c2ccc(CN(C)C(=O)CCl)o2)cc1	587906514	IUOADEKXRUENGZ-UHFFFAOYSA-N	428.315	5.206	50	1	IKGF	
CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)/C=C/[C@@]12O[C@@]1(C)C[C@H](O)CC2(C)C	104377462	TUSQPOXZYYVVMH-PEJKVLGISA-N	448.647	6.904	50	1	IKGF	in-man
CCc1c(C(=O)CCl)[nH]c(C)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587682168	BQMMULVRJUTSCM-CFMSYZGJSA-N	441.772	5.006	50	1	IKGF	
Fc1cccc2c1CCN([C@H]1CCSC1)[C@@]2(c1ccccc1)c1ccc(CCl)cc1	962711114	PKANEVAMPQLPLG-NVQXNPDNSA-N	438.011	6.220	50	1	IKGF	
COC(=O)c1ccc2cccc(SSc3cccc4ccc(C(=O)OC)nc34)c2n1	1772612188	RPTOOJSTBPXQMY-UHFFFAOYSA-N	436.514	5.156	50	1	IKGF	
CC(C)/C(=C/COO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	135661960	QQFQTVKOYPPUOZ-NTAPGQBDSA-N	444.700	7.415	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](C)(c1oc3ccccc3c1NC(=O)[C@@H](C)Cl)CC2=O	587457960	FAFISOCZCRHWET-YEBMWUKDSA-N	441.911	5.537	50	1	IKGF	
COc1ccc([C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl	587688192	JOJMPRKESZGDGP-MLCYQJTMSA-N	433.148	5.267	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSC#N)(c2ccccc2Cl)N1	587846268	PUYOSOFCOYODCY-ADLMAVQZSA-N	425.754	5.234	50	1	IKGF	
CCOC(=O)c1c(C)[nH]c([C@@]2([C@@H](C)Cl)NCCc3cc(-c4ccccc4)ccc32)c1C	962663969	HOJRWRSFKUEOAC-DWXRJYCRSA-N	436.983	5.492	50	1	IKGF	
CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C\C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O	33830214	SPBPMWXNKPPVSX-IKMMNVIPSA-N	432.648	7.549	50	1	IKGF	biogenic,in-vitro
CCCC[C@H]1C(=O)O[C@H]2O[C@@]3(CCCCc4ccccc4)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	43328144	VYYHWSPQTXJHED-VSNGREHWSA-N	442.596	5.958	50	1	IKGF	
C=C1CC/C=C(/C)CCC2=C(C)C(=O)O[C@H]2/C=C(\C)CC[C@@H]1OC(=O)NCCCCl	169315272	YXMUSQXFBQQFCT-GNKCNPOJSA-N	435.992	5.755	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1C1CC1	587327771	RJNISHDZPXHUBW-NOZRDPDXSA-N	439.914	5.778	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccc(Cl)cc1)C(Cl)Cl	587544879	PHXDXANZTOBBLN-UWJYYQICSA-N	435.690	5.706	50	1	IKGF	
COc1ccc(Cl)cc1C#CCc1ccc(Br)cc1CBr	587898817	RFPGEMGHOXHMJT-UHFFFAOYSA-N	428.551	5.600	50	1	IKGF	
COc1cccc2c3c(cnc12)CCN[C@@]3(CCCBr)c1ccc(Cl)cc1	963063665	FIZJUDQMMISXDB-QFIPXVFZSA-N	445.788	5.461	50	1	IKGF	
CC(=NNC(=O)c1ccncc1)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356729933	UVRRRKXFKURMGX-ZLGBDVCUSA-N	437.628	5.207	50	1	IKGF	
CC(=CBr)C=C(Br)[C@H](Cl)[C@@](C)(Cl)C=CBr	2356816079	CXLCVILVDNAHJT-UWVGGRQHSA-N	441.816	6.077	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1cc4cc(Cl)ccc4o1)[C@@H](C2)C3=O	587411206	CAOPUSQMTHBORN-XOBRGWDASA-N	433.685	5.133	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccc3c(c2)CCC3)CC(=O)c2ccc3c(c2O1)CCCC3	587498916	KCUJGJBEIDLURN-IZHWHUGBSA-N	425.366	5.698	50	1	IKGF	
Cc1ccc([C@]2(CBr)c3ccsc3CCN2Cc2cccn2C)c(C)c1	962368672	BQHOVOGUJANKQK-JOCHJYFZSA-N	429.427	5.400	50	1	IKGF	
C[C@H](Br)[C@@]1(c2cc(F)ccc2F)NCCc2cccc(-c3ccccc3)c21	962674483	XSQQIXHMHFOLKM-WNSKOXEYSA-N	428.320	5.805	50	1	IKGF	
O=C(N/N=C/c1ccc(/C=C/C(=O)c2ccccc2Br)cc1)c1ccccc1	1772636116	POMOPEARVDMEQM-RDSQNGBTSA-N	433.305	5.109	50	1	IKGF	
C=C(CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356336540	OQLLJRFUGICFKK-RQIQMKAISA-N	430.673	6.842	50	1	IKGF	
CCCCSc1oc(C)nc1[P+](c1ccccc1)(c1ccccc1)c1ccccc1	49709088	YUUGDXYOKJEIQB-UHFFFAOYSA-N	432.549	5.495	50	1	IKGF	
CCCC[C@@H]1C[C@H]1[C@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1	64654164	MPGXBEHIWDZYTG-LPPUWEFUSA-N	437.951	6.726	50	1	IKGF	
Cl[C@H](Cn1ncc2c(NCc3ccccc3)ncnc21)c1ccc(Br)cc1	96272512	QYAVEZQWLBMXAD-GOSISDBHSA-N	442.748	5.181	50	1	IKGF	
Fc1ccc(OCc2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)cc1	587169183	VFNATMUMVFCVCB-UHFFFAOYSA-N	447.198	6.701	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(Cl)cc1F	587335483	RAAIFSOWSMSRJJ-FYYLOGMGSA-N	449.280	6.125	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(OC(F)F)cc1)CC2=O	587468950	ZSMGFTAYQSYWEK-FQEVSTJZSA-N	441.268	5.202	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(CBr)ccc2F)N1	587715103	HBQCEIAZQRTUMM-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
CN1[C](c2ccccc2)C=C(P(=O)(c2ccccc2)c2ccccc2)C=C1c1ccccc1	2356845735	LXCKMHCFLORXKC-UHFFFAOYSA-N	446.510	6.451	50	1	IKGF	
CSc1nc(NCc2ccc(F)cc2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	28862093	ZDVMCRNBPCIWEL-SFHVURJKSA-N	427.936	5.280	50	1	IKGF	
CCSc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	28862122	ZCXFAEZLYWAZMY-GOSISDBHSA-N	444.391	6.315	50	1	IKGF	
COc1cc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)ccc1OCCCCl	586986279	QKFIWNCBAAWSGJ-UHFFFAOYSA-N	445.902	5.835	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3cc(F)cnc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587057831	XILSGQVDZJQVRD-AUWJEWJLSA-N	426.282	5.876	50	1	IKGF	
CCc1cccc2c([C@@]3(CCl)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c[nH]c12	587326367	LHXJFTTUIKTFJH-JYFHCDHNSA-N	449.909	6.068	50	1	IKGF	
CCCC(=O)Nc1ccc([C@@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587498307	MPUZJRKUTJZELF-LMKMVOKYSA-N	425.956	5.792	50	1	IKGF	
CCc1c([C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)[nH]c(C)c1C(C)=O	587686831	XQNRCTFRBHOOML-SBKAZYGRSA-N	441.772	5.006	50	1	IKGF	
CC1=C(c2nc(-c3ccc(C)cc3)cs2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	49783846	HGOYQFGBEJNDQO-WQAKGBLRSA-N	439.577	6.095	50	1	IKGF	
Cc1ccc2c3c(cc(-c4ccc(NC(=O)CCCCl)cc4)nc13)-c1ccccc1C2=O	586993865	RDUWRRLJPFGHNO-UHFFFAOYSA-N	440.930	6.379	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc3c4c(c1)cc(O)n4CCC3)CC2=O	587460269	LOMAUFKAQDIKJK-DEOSSOPVSA-N	425.912	5.051	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CSC#N)(c2ccc(Cl)cc2)N1	587843182	HJHYFGWIKNINOO-ADLMAVQZSA-N	425.754	5.234	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)O)c2C)cc1	587906805	STVJQZYUNCOYPJ-FYJGNVAPSA-N	430.891	5.148	50	1	IKGF	
CC(C)=CCC/C(C)=C/C[C@@]12OC(C)(C)[C@H](Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O	205424167	KHMPPAOMVRXPHR-DCRMPLLGSA-N	444.955	5.641	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@H]1CCC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	238775291	VJYHZFNCMYTSNE-WBIZBJRUSA-N	430.673	6.842	50	1	IKGF	
C[C@@H](Cl)C(=O)Nc1cccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)c1	586985518	JGMHPVNUPOLKBJ-CYBMUJFWSA-N	428.875	5.385	50	1	IKGF	
CC(C)c1ccc([C@@]2([C@@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587498465	HMSCEGRFWMCYBA-GYCJOSAFSA-N	427.382	6.333	50	1	IKGF	
BrC[C@@]1(c2nccc3ccccc23)NCCc2cc(-c3ccccc3)ccc21	962663196	GAPSCVBIHVNIJC-RUZDIDTESA-N	429.361	5.686	50	1	IKGF	
CC(C)CC(=O)Nc1ccc([C@]2(CCl)c3cccc(Br)c3CCN2C)cc1	963289681	QIONHLOXBRASNY-JOCHJYFZSA-N	449.820	5.404	50	1	IKGF	
CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C(\C#N)C(=O)O)cc1	1857641010	VPBTYPTXSANRNF-XDJHFCHBSA-N	449.938	6.143	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)[C@]1(C)C[C@H](O)CC1(C)C	2356556970	VDGWCWMBBJYECQ-OFSOJUDTSA-N	448.647	6.952	50	1	IKGF	
C[C@@H]1C=CC[C@H](Br)[C@H]2C[C@@H](Cl)[C@@H](C[C@H](C=CC=CBr)O1)O2	2356559503	IWDNSNQPVYRRTQ-HIFUNWJGSA-N	440.603	5.103	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@H]2C[C@@]3(C)C2=C(C=O)C[C@H]2CC(C)(C)C[C@H]23)c(C)c1Cl	14507492	HTYGPZSURXEEQG-YBQRUXQDSA-N	432.944	5.250	50	1	IKGF	endogenous,in-man
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Nc3cccc(Br)c3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	42784617	SIVJKUKAJLACGV-YBVSZUDCSA-N	438.362	5.069	50	1	IKGF	
O=C(N/N=C/c1ccccc1)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1	45320724	ITVMYWDLPJZLKV-CVKSISIWSA-N	435.443	5.055	50	1	IKGF	
Cc1ccc(Oc2ccc(/C=N/NC(=O)CSc3nc4ccccc4s3)cc2)cc1	103293320	SYBJKYXFYJUARF-ZVHZXABRSA-N	433.558	5.639	50	1	IKGF	
COc1cc(OC)c(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1CCl	586986762	UHSSXERIYAAVPZ-UHFFFAOYSA-N	431.875	5.575	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(CC23CC4CC(CC(C4)C2)C3)N1	587689934	XVGILJFBPSNYCV-OKLCXMGGSA-N	440.828	6.163	50	1	IKGF	
O=C(NNc1ccccn1)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1	1772583152	NSQFNAZLLHXIAD-WYMLVPIESA-N	447.502	5.024	50	1	IKGF	
C/C(C=O)=C/CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C	40862658	RMOSHOXMAZYZOK-GJCSLOPBSA-N	438.696	7.434	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@]12C[C@H]3OO2	255259635	POMQYGOTGJUISL-HHPINVIBSA-N	430.673	6.554	50	1	IKGF	
COC(=O)c1c([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n(C(C)C)c1C	587496473	DAAGFTQWPNTSMO-VWLOTQADSA-N	443.971	5.451	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)ccc1CBr	587566714	AOWSQWYBGIJKTR-GHTZIAJQSA-N	429.241	5.129	50	1	IKGF	
CCCCCCCC/C=C\CCCCCCCC(=O)NCc1ccc(B(O)O)c(OC)c1	653710251	GWCUIMQDASLUQZ-KHPPLWFESA-N	445.453	5.029	50	1	IKGF	
Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc(S(F)(F)(F)(F)F)c1	963228365	RNMANOFUJIXZFC-OALUTQOASA-N	444.425	5.889	50	1	IKGF	
O=C1[C@H](Cl)[C@H](c2ccc(Cl)cc2Cl)N1Nc1ccnc2cc(Cl)ccc12	1772610207	FUJBTZQKRJEEQZ-SJORKVTESA-N	427.118	5.713	50	1	IKGF	
CCOC(=O)NN=C(C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	2356729361	BHLVYDMAVBWYJH-CWDFAZDTSA-N	442.600	5.539	50	1	IKGF	
COc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)ccc1OCCBr	587501388	XIEHWAGCSIHYJJ-FQEVSTJZSA-N	431.326	5.054	50	1	IKGF	
COc1ccc2[nH]c(C)c([C@@]3(CCl)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1	587541609	CLXJBTTWIJLHIK-RCZVLFRGSA-N	449.890	5.286	50	1	IKGF	
Cc1ccc(C)c([C@@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587674163	UBQQXAASDIDILC-BFUOFWGJSA-N	441.182	5.378	50	1	IKGF	
CCc1ccc([C@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587674255	VKPNCLWFOYFGDM-BLVKFPJESA-N	441.182	5.323	50	1	IKGF	
Cc1cc(CBr)cc(CC#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587875524	WSZDDKHVZXNGRW-UHFFFAOYSA-N	439.180	5.102	50	1	IKGF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@@]1(CCCl)c1cccc(F)c1	961748906	KAJVXWFDTFJFDY-RUZDIDTESA-N	444.978	5.850	50	1	IKGF	
CCCCC=CC=CCCCCCCCC[C@@H]1CC[C@H]([C@H]2CC[C@H](CC(=O)O)OO2)O1	2356705855	GAPWLWSFQQHPET-ZGFBMJKBSA-N	436.633	6.911	50	1	IKGF	
Clc1ccc(/C=C/CSSC/C=C/c2ccc(Cl)cc2Cl)c(Cl)c1	40918321	DITOSNSORPDFHA-ZPUQHVIOSA-N	436.256	8.408	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCCBr)(c1ccc(Cl)cc1)CC2=O	587457456	ZTTLAYIKEZDHEB-OAQYLSRUSA-N	437.761	6.034	50	1	IKGF	
O=C1C[C@](CBr)(c2cc(F)c(F)cc2F)Oc2c1ccc1c2CCCC1	587508508	WDYYIBCNWXDKLE-FQEVSTJZSA-N	425.244	5.238	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587690031	YVIJWEFHQAWHNT-CYKBGDKZSA-N	441.772	5.141	50	1	IKGF	
COC(=O)C[C@@]1(C)C[C@@](C)(C[C@H](C)CCCC/C=C/CC/C=C\c2ccccc2)OO1	44430831	WRRKXRPXPWHLPK-RYJBZASQSA-N	428.613	7.055	50	1	IKGF	
CC(=O)Nc1c(C)cc(C)c([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587496077	BMKJMZXEQCEVGA-VWLOTQADSA-N	425.956	5.549	50	1	IKGF	
Cc1ccc(-c2[nH]c3ccccc3c2[C@@]2(CCl)NCCc3ccc(F)c(C)c32)cc1C	962296928	HTTZBBUTSSANJU-MHZLTWQESA-N	432.970	6.527	50	1	IKGF	
CC(C)[C@@H](C)C=C[C@H](C)[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356578957	LXIJTUMNXIROPP-SAXFCTJZSA-N	444.656	5.589	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(C2CCCCCC2)N1	587673952	RXCIJMKGHBEBAG-XIKOKIGWSA-N	433.203	5.683	50	1	IKGF	
CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	44430931	FYNMKNFAKCHMLL-PPXWZDJSSA-N	442.684	6.554	50	1	IKGF	in-vitro
Cc1[nH]c2ccccc2c1[C@@]1(CCl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587326988	NTBTVNHWKQZGOJ-UKILVPOCSA-N	435.882	5.814	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329657	FCENQOUUTPUWOG-NGXBIBBESA-N	432.825	5.691	50	1	IKGF	
CCOc1ccc(-n2c(C)cc([C@@]3(CCl)CC(=O)c4cc(C)cc(N)c4O3)c2C)cc1	587371962	IQKGBOFXKCYXFM-VWLOTQADSA-N	438.955	5.483	50	1	IKGF	
COc1c(Cl)cc(Cl)cc1[C@]1(CBr)CC(=O)c2cc(C)cc(N)c2O1	587372624	KCGFAHXFJLUWKI-GOSISDBHSA-N	445.140	5.148	50	1	IKGF	
COc1cc(OC)c([C@@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CCl	587685130	NTRFKQHZFNCYOZ-GIPWTMENSA-N	442.756	5.142	50	1	IKGF	
Cc1ccc(-c2[nH]c3ccccc3c2[C@]2(CCl)NCCc3ccc(F)c(C)c32)cc1C	962296916	HTTZBBUTSSANJU-HHHXNRCGSA-N	432.970	6.527	50	1	IKGF	
CCOC(=O)c1cnc2c(cnn2C[C@@H](Cl)c2ccccc2)c1NCCc1ccccc1	13491834	HIQBGSUBPJSVCZ-JOCHJYFZSA-N	448.954	5.243	50	1	IKGF	
CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(/C=N/NC(=O)c3cccc(O)c3)c2c1	40422563	ZCASIJWXPRVRQA-OGLMXYFKSA-N	441.531	5.656	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@]21C)OO5	257583223	VXKGRYVCJKAYFC-QIWQBSBDSA-N	442.640	5.797	50	1	IKGF	endogenous,in-man
C[C@@H](c1ccc(CBr)cc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	586972946	CYGYNNFPGHJIDF-VIFPVBQESA-N	433.655	6.162	50	1	IKGF	
O=C(CCl)Nc1c(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)oc2ccccc12	587104690	WGCWJKCSAIWPPI-UHFFFAOYSA-N	438.870	6.037	50	1	IKGF	
O=C1C[C@@](CBr)(c2cc(-c3ccccc3)no2)Oc2c1ccc1c2CCCC1	587497377	CEYJCVZZDJLUPR-HSZRJFAPSA-N	438.321	5.476	50	1	IKGF	
CC(C)(C)c1ccc(-c2[nH]c3c(c(Br)cc4n[nH]cc43)c2CCCl)cc1	587621380	CSGMFRWZNYNXKX-UHFFFAOYSA-N	430.777	6.553	50	1	IKGF	
Cc1cc([C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(Cl)cc1F	587722633	YZOSXAJXZBLKTI-YPMLDQLKSA-N	435.139	5.706	50	1	IKGF	
Fc1ccc([C@]2(CCCCl)c3cccc(F)c3CCN2[C@@H]2CCSC2)c(F)c1	962711894	QGPSQRXVBDYHMT-ZHRRBRCNSA-N	425.947	5.730	50	1	IKGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si](C)(C)CCCCl	195467027	NUZGQLGHQKBQIT-WJGLBBAVSA-N	431.092	5.859	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cc(F)ccc1Cl)CC2=O	587466079	IPMMYWMFRXALMP-IBGZPJMESA-N	427.697	5.393	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1ccc(Cl)cc1	587537902	LNEDTSZOQBHEHN-RXVVDRJESA-N	445.696	5.298	50	1	IKGF	
CC[C@H](C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356559760	MOIWXUZVOAWCDV-XFEINWRMSA-N	444.700	7.269	50	1	IKGF	
COc1c(Cl)cc(Cl)c(OC)c1-c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587044990	YVEXYDLXZAMVFD-UHFFFAOYSA-N	449.228	7.211	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1[C@@H](C)c1ccccc1	587499233	RZAXJANMBCKEPQ-HMILPKGGSA-N	448.006	6.693	50	1	IKGF	
Cc1ccccc1[C@]1(CBr)N[C@H](C)Cc2cc(Br)c(F)cc21	587674174	UENPSHANAKRUSN-XIKOKIGWSA-N	427.155	5.069	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)cc(CBr)c2)N1	587727112	ALOBLYHJLRMSIZ-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
O=C1c2ccccc2-c2cc(-c3ccc(CCBr)cc3)nc3ccc(O)c1c23	586985666	YNGCZIPPAOAKMP-UHFFFAOYSA-N	430.301	5.756	50	1	IKGF	
O=Cc1ccc(-c2cc(F)ccc2-c2nc3cc(S(F)(F)(F)(F)F)ccc3[nH]2)cc1	587158592	PFCKVRDPHMJHJC-UHFFFAOYSA-N	442.384	7.506	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1OCc1ccccc1	587498899	QKSUPEACPLAYGB-HHHXNRCGSA-N	449.978	5.712	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cl)cc1CBr	587875613	YHMNBWVMZWZOLJ-UHFFFAOYSA-N	445.571	5.252	50	1	IKGF	
Cc1ccc(C2=C(C#N)C(=O)N[C@](c3cccc(Br)c3)(C(F)(F)F)C2)cc1	1772617708	IMZGCTHWVQOUAR-LJQANCHMSA-N	435.243	5.012	50	1	IKGF	
COC(=O)C[C@]1(O)OO[C@](C)(C[C@H](C)CCCCCCC=Cc2ccccc2)C[C@@H]1C	2356542824	ALSTZYUHBBCSGR-GETZNYBYSA-N	432.601	6.065	50	1	IKGF	
C=C(c1ccc2ccccc2c1)C1CCC2(CC1)CO[C@H](Nc1ccc(OC)cc1)OO2	64446486	NZDQABIZAVQWPS-QPVOUHOYSA-N	431.532	6.165	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]45C[C@@H](O)CC[C@]4(C)[C@]3(CC[C@@]21C)OO5	95911232	XCRHWCBOUDKLGM-IUMXJWHTSA-N	444.656	5.589	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@@]1(O)CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)OO4	255230050	LXIJTUMNXIROPP-AHGMTVMCSA-N	444.656	5.589	50	1	IKGF	
O=C(N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21)C1C2CC3CC(C2)CC1C3	1857651202	SGZWKWDDCXXCAG-QCWLDUFUSA-N	442.603	6.218	50	1	IKGF	
C=C[C@](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]3CC[C@@]21C)(OO)C(C)C	169621479	YVYRGSJZQBXVTI-UQDDQWPSSA-N	446.716	7.493	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3csc(-c4ccc(Cl)cc4)n3)[nH]c2c1	587016058	OJMHEGYVPJYOCL-UHFFFAOYSA-N	437.846	7.664	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1C1CC1	587327775	RJNISHDZPXHUBW-ZCYQVOJMSA-N	439.914	5.778	50	1	IKGF	
CCCCCc1ccc([C@]2(CBr)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587455988	IHPBGSAIDNTKDX-XMMPIXPASA-N	445.397	6.333	50	1	IKGF	
O=N[C@H](Cl)[C@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542134	FWBCQGXAIGDLFG-DZFGPLHGSA-N	430.243	5.234	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@@]2(CBr)C3(C)C)N1	587672360	FKIRMDHKWLAPKG-ZPBHSWEXSA-N	445.214	5.539	50	1	IKGF	
O=[N+]([O-])CCc1c(SSc2[nH]c3ccccc3c2CC[N+](=O)[O-])[nH]c2ccccc12	13734662	WFFWDHORGIOMIR-UHFFFAOYSA-N	442.522	5.087	50	1	IKGF	
Cc1cc2[nH]c(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)nc2c(C)n1	587058448	YZYHBSRMWYHULL-YVLHZVERSA-N	436.346	6.353	50	1	IKGF	
FC(F)(F)c1cc(C(F)(F)F)c2c(C34CC5CC(CC(C5)C3)C4)c(CCl)[nH]c2c1	587625085	ATFYQSNGZWQHJD-UHFFFAOYSA-N	435.839	7.412	50	1	IKGF	
C=C(CC[C@H](O)c1ccc(-c2ccccc2)cc1)[C@H]1COC2(OO1)C1CC3CC(C1)CC2C3	43356592	KZCUTMWLVFZDOX-GDBYNWISSA-N	446.587	6.223	50	1	IKGF	
C[C@@](Cl)(/C=C/Br)[C@@H](Cl)/C=C/[C@](Cl)(CCl)CBr	44405346	SJCGVABXUCTGDH-FKKHMOIGSA-N	433.826	5.667	50	1	IKGF	
NCCCCOc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1	138055179	LGOFRNULZRNRFQ-UHFFFAOYSA-N	427.585	5.289	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1-c1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	586993329	KIGVKQXZYWEFFQ-AWEZNQCLSA-N	428.919	6.177	50	1	IKGF	
CCOc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587328549	VBHVXFQJDOONNU-LADGPHEKSA-N	426.871	5.423	50	1	IKGF	
COc1cc(OC)c([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CCl	587685139	NVDGEZZJKDNXHP-GIPWTMENSA-N	442.756	5.142	50	1	IKGF	
COc1ccc2c(c1OC)[C@](c1ccccc1)([C@H](Br)C(C)C)N(C)[C@@H](C)C2	962625076	LNNTUCBQZMDXEH-PBNUPURSSA-N	432.402	5.243	50	1	IKGF	
C[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCCCO[Si](C(C)(C)C)(C(C)(C)C)C(C)(C)C)NC(=N1)N23	1772626143	CAWURFJPODXDFQ-CLAROIROSA-N	449.800	6.862	50	1	IKGF	
COC(=O)c1ccc(OCCCCCCCCCCCCCBr)cc1O	1857758622	VCLCRQGMMDDIFP-UHFFFAOYSA-N	429.395	6.244	50	1	IKGF	
C[C@H](CC=CC(C)(C)OO)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356307278	QTGIEXCCAJYMHL-RQARKVJTSA-N	428.613	6.164	50	1	IKGF	
Cc1ccc(C2OOC(c3ccc(CNc4ccnc5cc(Cl)ccc45)cc3)OO2)cc1	72174388	RGLYNXDZAQZPDP-UHFFFAOYSA-N	448.906	6.416	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2cc(OC(F)(F)F)c(Cl)cc2[nH]1	586972945	CYGYNNFPGHJIDF-SECBINFHSA-N	433.655	6.162	50	1	IKGF	
COc1ccc(-c2nnc(-c3ccc4nc([C@H](Br)C(C)(C)F)[nH]c4c3)o2)cc1	587086654	FYORRPKGLYHERM-INIZCTEOSA-N	445.292	5.473	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(Cc2c(F)cccc2Cl)[C@H]1c1ccc(F)cc1	587328136	AXIQFFQXPFQMJS-GMAHTHKFSA-N	449.280	5.903	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(-c4ccc(C(C)C)cc4)c1C)[C@@H](C2)C3=O	587419717	YJAMCIZWLWDZGJ-HOFKKMOUSA-N	449.978	6.108	50	1	IKGF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@H]2Br	587538300	OYHSVCPZQFAIOW-JBEKVTJDSA-N	443.337	5.312	50	1	IKGF	
CCc1cccc2c([C@]3(CCl)N[C@@H](C)Cc4cc(Br)c(F)cc43)c[nH]c12	587686355	UMXSIPBFQYKAMU-LAJNKCICSA-N	435.768	5.649	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nn([C@@H](C)C(=O)Cl)c1C1CC1	587914399	DTUKQBQSETVTGO-JTQLQIEISA-N	431.241	5.168	50	1	IKGF	
CCOc1cccc(-c2cc(NC(=O)C(Cl)Cl)cc(-c3cccc(OCC)c3)c2)c1	95559971	ZNMXWGCFSMQETN-UHFFFAOYSA-N	444.358	6.560	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(F)cc1	587505454	ITUWZZBOZSCMCJ-AREMUKBSSA-N	437.942	6.212	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@@H](C)Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21	587689299	RNIDJOWVLLMKOP-AMNFHVAFSA-N	435.768	5.783	50	1	IKGF	
N#C/C(=C(/N)Sc1ccccc1N)c1cccc([C@H](O)c2ccc(C(F)(F)F)cc2)c1	38145312	XQQSVBCLQBYBKV-YUIBMZAKSA-N	441.478	5.312	50	1	IKGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C[C@@H]1C[C@@H]1CCBr	72179232	TXPHTLGCQOXNCE-FDUPLVAPSA-N	433.430	5.791	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@H](O)CC[C@]12C)OO3	119378528	VXOZCESVZIRHCJ-OFEOUAMWSA-N	428.657	6.474	50	1	IKGF	endogenous,in-man
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(OC(F)F)cc1)CC2=O	587468952	ZSMGFTAYQSYWEK-HXUWFJFHSA-N	441.268	5.202	50	1	IKGF	
CC(C)CC(=O)Nc1ccc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497635	JNEWDJCNCJTZST-RUZDIDTESA-N	425.956	5.650	50	1	IKGF	
Cc1ccccc1[C@]1(CBr)N[C@H](C)Cc2ccc(F)c(Br)c21	587673176	LAXBBZHLWCDGMB-XIKOKIGWSA-N	427.155	5.069	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@H](Br)c2ccccc2)N1	587673865	QZLIHEHXCRZFDF-AFBMGJRZSA-N	427.155	5.474	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccc(F)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587736396	ZRVNCQFTYGUWSB-DDBGAENHSA-N	445.145	5.289	50	1	IKGF	
CCSc1nc(NCCc2ccccc2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	28862058	GWPZAFFIOBYFPC-FQEVSTJZSA-N	438.000	5.573	50	1	IKGF	
CCCCCCCCCCCCNC(=O)c1ccc(N(CCCl)CCCl)cc1	49745758	NVXIKQZUYLCXPF-UHFFFAOYSA-N	429.476	6.621	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@@]21C)OO5	257618827	XCRHWCBOUDKLGM-BMGOMJPISA-N	444.656	5.589	50	1	IKGF	endogenous,in-man
Cc1ccc([C@@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587672367	FRWZMXABEZUNGM-ORAYPTAESA-N	441.182	5.378	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccsc1CC[C@H]2Br	587858731	TUXKRUBZBJVINA-ZXJZVJERSA-N	445.195	5.137	50	1	IKGF	
COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C(\C#N)c2ccccc2OC)cc1	653794120	UBEZMATYGHGVIN-OPYITDSMSA-N	427.500	5.956	50	1	IKGF	
COc1cc2c(cc1OC)[C@]1(c3ccccc3-c3c(C(=O)Cl)cccc31)N(C)[C@H](C)C2	962639703	QSANMLHFMZMWEG-PVPMGCCUSA-N	433.935	5.232	50	1	IKGF	
CSc1nc(Nc2cccc(Cl)c2)c2ccn(C[C@@H](Cl)c3ccccc3)c2n1	1772634970	HEQUCPJVTDYAJV-GOSISDBHSA-N	429.376	6.530	50	1	IKGF	
C/C=C/C#CC#CC/C=C\CCCCC/C=C(/C=O)CCCC/C=C\CC#CC#C/C=C/C	238768738	IYHLMHGYSZIORH-HDUCIHAHSA-N	438.655	7.681	50	1	IKGF	
CC[C@H]1OCCC[C@H]1c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	586914394	VVOMWCYVOCMMMJ-BXKDBHETSA-N	435.256	6.655	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc3c(c2)CCC3)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587324596	RQBSQJSEJVMHDX-IHPXXTKKSA-N	436.910	5.902	50	1	IKGF	
N#CSC[C@]1(c2sccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587374006	JULISTLTZZFKQP-RXVVDRJESA-N	445.924	5.715	50	1	IKGF	
CSc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587378916	WUOHGQLDILCVIR-GGAORHGYSA-N	428.912	5.746	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(C(C)(C)C)cc1)CC2=O	587455780	FUVNOSPALAUPDC-HSZRJFAPSA-N	431.370	5.898	50	1	IKGF	
CC(C)[C@H](Br)[C@]1(c2ccccc2)NC2(CC2)Cc2ccc(Br)cc21	961613923	IPFPVZKQAIMKII-PZJWPPBQSA-N	449.230	5.791	50	1	IKGF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCl)c1cc(Cl)sc1Cl	963192185	QGVZJJRYIZPSKQ-KNQAVFIVSA-N	447.818	6.660	50	1	IKGF	
CC(=N/NC(=O)COc1ccc2ccccc2c1)/C(Cl)=N\Nc1ccc(Cl)cc1	82154159	HTKAOLZKLXUWET-QVJLQZFISA-N	429.307	5.029	50	1	IKGF	
CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586963664	PYDZYNYRIAWKLW-LBPRGKRZSA-N	426.436	6.268	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@H](C)Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587322657	HWQLYMSSRLQITB-CDAVKZRYSA-N	449.909	6.203	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@]1(C=C(CCl)OC=C1OCc1ccccc1)CC2=O	587458728	FHCLSESLQPXVGH-XMMPIXPASA-N	426.896	5.260	50	1	IKGF	
C[C@@H]1O[C@H](C=C=CBr)C=C[C@H](Cl)CC2=CC[C@@H](Br)[C@@]1(C)O2	2356762429	XPMLCFUIUABHBX-YGZBUCHDSA-N	438.587	5.218	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)C2=C(C=O)C[C@H]2CC(C)(C)C[C@@H]23)c(C)c1Cl	85911669	HTYGPZSURXEEQG-HPOJOYNISA-N	432.944	5.250	50	1	IKGF	endogenous,in-man
O=C1c2ccc(O)cc2O[C@](CBr)(c2ccccc2)[C@H]1c1ccc(F)cc1	587320569	FUAWAISLAJUOHC-RBBKRZOGSA-N	427.269	5.181	50	1	IKGF	
O=C1C[C@@H](c2ccc(OCCBr)c(Cl)c2)Oc2c1ccc1c2CCCC1	587500898	VJVBALQSXKEJNT-FQEVSTJZSA-N	435.745	5.699	50	1	IKGF	
CSc1nc(NCc2ccccc2F)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	28862082	VFCMZLUYFAKLPR-QGZVFWFLSA-N	427.936	5.280	50	1	IKGF	
Cc1ccc(Cl)cc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cccc(O)c1	45339885	CBSHZNXBHRUKTN-KBKYJPHKSA-N	448.832	5.275	50	1	IKGF	
C=C(c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1)[C@H]1COC2(CCCCC2)OO1	64286990	FTQMZUIPRHLUNX-HHHXNRCGSA-N	428.528	7.167	50	1	IKGF	
CCCn1c(C)cc([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587688725	NLMCZLFQIIDBGI-ODXCJYRJSA-N	427.789	5.433	50	1	IKGF	
Nc1cc(Br)ccc1[C@@]1(CCCl)NCCc2cc(-c3ccccc3)ccc21	962662793	CQGQCAASFLVRFT-QHCPKHFHSA-N	441.800	5.717	50	1	IKGF	
COc1cccc2c3c(cnc12)CCN[C@]3(c1ccc(Cl)cc1)[C@H](C)Br	963060732	WJCAYPXAPKHHKO-ZSEKCTLFSA-N	431.761	5.070	50	1	IKGF	
COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=NNC(N)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356780580	ZREFGLLKWFJLDH-HTDFCIGPSA-N	445.648	5.259	50	1	IKGF	
CC(=O)N(N=Nc1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N	253680021	AKKJWTHXNQPBED-UHFFFAOYSA-N	425.292	5.519	50	1	IKGF	
CN(C(=O)CCl)[C@@]1(c2ccccc2Cl)CCCc2c1nc1cccc3c1c2CC3	587209570	ROIGSKNCMZUQHI-XMMPIXPASA-N	425.359	5.264	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(Cc2c(F)cccc2Cl)[C@@H]1c1ccc(F)cc1	587328133	AXIQFFQXPFQMJS-GGAORHGYSA-N	449.280	5.903	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(F)c2CBr)N1	587723679	YOZBUQJDWYOSHO-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
CC(C)Cc1c(NC(=O)CCl)cc(C(=O)Nc2cccnc2Cl)cc1C(F)(F)F	1857768560	NJUJLJMZFWPAPV-UHFFFAOYSA-N	448.272	5.382	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3cnc(Cl)[nH]c-3n2)c(C)n1-c1cccc(Cl)c1Cl	587054189	CWBCDUOYGRZERX-NTUHNPAUSA-N	443.725	5.736	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)ccc2CBr)N1	587727599	OLCNYPGWVOWHGT-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2cccs2)([C@@H](C)Br)N1	587847600	LRWXOLVITAKYBO-LYGAQUJYSA-N	433.184	5.211	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@@H]1C(C)=C[C@@H](O)CC1(C)C	2356601333	SPBPMWXNKPPVSX-FQLXRVMXSA-N	432.648	7.549	50	1	IKGF	
O=C(O)COc1cccc2c1CCC[C@@H]2CCC(=O)NN(c1ccccc1)c1ccccc1	598546	YISFTOPXJMPBQM-HXUWFJFHSA-N	444.531	5.220	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1CCc1ccccc1	587499206	RYPCRQRFDPRIHN-MUUNZHRXSA-N	448.006	6.326	50	1	IKGF	
Cc1c(C)c(C)c([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1C	587688282	KQWTZBJQOJZJEB-RKFFSXRUSA-N	438.812	6.147	50	1	IKGF	
ClCCCC[C@]1(c2ccc(Br)cc2)NCCc2c(Cl)cc(Cl)cc21	963118662	GVDLYGVKBFCMIM-LJQANCHMSA-N	447.631	6.554	50	1	IKGF	
C/C=C/C=C/CCCCCCCCCCCCC[C@@]1(OC)C=C[C@@H](CC(=O)OC)OO1	44431014	JYPVJTWYQWZBBU-FHVMDFCWSA-N	436.633	6.982	50	1	IKGF	
COC(C)(C)[C@@H](Br)c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1	586970553	GJFQTHBUGDIMDK-HNNXBMFYSA-N	448.199	5.611	50	1	IKGF	
Cc1[nH]nc2c1[C@@H](c1cccc(Oc3nc(Cl)c(Cl)cc3Cl)c1)C(C#N)=C(N)O2	84651966	STYXRTWKLDCENZ-HNNXBMFYSA-N	448.697	5.084	50	1	IKGF	
COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1CCl	587325461	FUPSSXFIXODXAS-LADGPHEKSA-N	426.871	5.553	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(c2ccccc2F)[C@@H]1c1ccc(F)cc1	587328708	CAOHWOVLHYASPL-IFMALSPDSA-N	445.259	5.320	50	1	IKGF	
O=C1CCC[C@H](c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)CC1	586885084	VWQXQNFSEOIPLA-QMMMGPOBSA-N	433.240	6.600	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccc(F)cc1	587505458	ITUWZZBOZSCMCJ-SANMLTNESA-N	437.942	6.212	50	1	IKGF	
CC[C@H](Br)[C@@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21	587705502	MVFWCZODRBNBDE-RDZIJCNDSA-N	433.081	5.054	50	1	IKGF	
Cc1ccc([C@@H](Cl)[C@]2(c3ccc(C)cc3)c3ccsc3CCN2Cc2ccco2)cc1	962703405	BNHGWJJHWDMAQA-SXOMAYOGSA-N	448.031	7.240	50	1	IKGF	
C[C@]1(c2ccc(NC(=O)CCCCl)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962723130	ZXZINAUQLVHATC-DVECYGJZSA-N	447.019	5.410	50	1	IKGF	
ClCCCOc1cccc([C@H]2NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)c1	963816567	DXQFSDKAEQMLKP-AREMUKBSSA-N	446.978	5.990	50	1	IKGF	
COc1ccc(/C=N/c2ccccc2C(=O)NNc2ccnc3cc(Cl)ccc23)cc1	1772609641	XYOQZTCGJZXPGV-JFLMPSFJSA-N	430.895	5.404	50	1	IKGF	
C[C@@H](CCCCCCCCc1ccccc1)C[C@H](C)C[C@@]1(C)C[C@](C)(CC(=O)O)OO1	42878378	BXUWJKHPMWARGU-ZCUSHOGSSA-N	432.645	7.356	50	1	IKGF	
C=C(c1cccc2ccccc12)C1CCC2(CC1)CO[C@@H](Nc1ccc(OC)cc1)OO2	64453628	HGEZICLQANAWEJ-KLYDTVHSSA-N	431.532	6.165	50	1	IKGF	
CC(C)[C@]1(Cl)CC[C@H]2[C@@](Cl)([C@@H](Cl)C[C@H]3[C@@](C)(C(=O)O)CCC[C@]32C)[C@H]1Cl	254129101	CUPOGARAUNRNNM-ZMHZDYMXSA-N	444.270	6.523	50	1	IKGF	
COc1cccc(-c2cc(-c3c(C)cc(C)c(CCl)c3C)nc3c2oc2ccccc23)c1	587359246	WLVRZCAQXKMSDY-UHFFFAOYSA-N	441.958	7.988	50	1	IKGF	
C[C@@H]1CC[C@@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)[C@H](Br)C1	962949720	CUSGMJXVVQWBGC-VVFCZOMOSA-N	432.324	5.136	50	1	IKGF	
Cc1ccc(C)c(NC(=O)CSC2=C(C#N)[C@@H](c3cccs3)C3=C(O)CCCC3=N2)c1	27550282	RNBBLMUWWOYZDN-QFIPXVFZSA-N	449.601	6.006	50	1	IKGF	
Nc1sc(=S)n(-c2ccccc2)c1C(=O)N/N=C/C1=C(Cl)c2ccccc2CC1	28712321	KRUZGLJLHISWGM-WYMPLXKRSA-N	440.981	5.162	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3cncc(Cl)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587055595	LRYRHKLEFKALFS-VGOFMYFVSA-N	442.737	6.390	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C(C)C)cc1)([C@H](C)Br)CC2=O	587456851	SOFPMLXFGXOHPQ-NPMXOYFQSA-N	431.370	6.112	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)[C@@H](Cl)CCCCCCCCC[C@H]1Cl	587463077	VUVSFETWUYTFDQ-SGRGSNTQSA-N	427.412	6.788	50	1	IKGF	
C[C@]1([C@@H](Br)c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587538621	QFLIAVUJNCQZMV-NYVOZVTQSA-N	425.278	5.249	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@H](Br)c2ccccc2)N1	587670551	LKUUSAZOCUHJMY-AFBMGJRZSA-N	427.155	5.474	50	1	IKGF	
Cc1ccc(C)c([C@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587674166	UBQQXAASDIDILC-YJYMSZOUSA-N	441.182	5.378	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@]23C[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C=C3C=O)N1	587820496	POUCVONYYUFUOZ-VZZUPOJCSA-N	446.404	5.751	50	1	IKGF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](CCCCCCCl)(c2ccc(F)c(Cl)c2)N1	962951826	UYPSJTKPBURBKL-BVZFJXPGSA-N	447.425	7.318	50	1	IKGF	
CC(C#CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=O	2356606907	IKHXVHBELYIQOW-NDEPHWFRSA-N	430.632	7.140	50	1	IKGF	
CCC(=O)N(/N=N\c1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N	27986527	KHOYFERVBPHVTD-ZIADKAODSA-N	439.319	5.909	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OCC34CC5CC(CC(C5)C3)C4)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43532457	BGHFDCMFUPDVPZ-VRLFSNKTSA-N	432.601	5.427	50	1	IKGF	
C=C(c1cccc2ccccc12)C1CCC2(CC1)CO[C@H](Nc1ccc(Cl)cc1)OO2	64447152	QJKVGWUAMWMFJC-GXJVVJEWSA-N	435.951	6.810	50	1	IKGF	
O=C(Cn1cc(-c2ccc(CCCCCl)cc2)nn1)c1ccc(Br)cc1	66251511	RBPMQWVUBVUINH-UHFFFAOYSA-N	432.749	5.152	50	1	IKGF	
CCc1ccc(CN(SN(CC)CC)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1	103169220	UNZKYLSZOIVWDU-UHFFFAOYSA-N	441.685	6.429	50	1	IKGF	
COc1ccc(OC)c([C@@H]2C(C#N)=C(C)N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)c1	103582959	MAOYBDWWCFBDBN-UPCLLVRISA-N	434.923	6.083	50	1	IKGF	
CC(C)(C)c1ccc(NC(=O)c2cn(CCCl)c3ccc(C(C)(C)C)cc3c2=O)cc1	299820388	BDWBDWXLJKMMOX-UHFFFAOYSA-N	438.999	6.088	50	1	IKGF	
CC1CCC(NS(=O)(=O)Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)CC1	586952624	JXSKXRXNLRVEGN-UHFFFAOYSA-N	433.468	5.218	50	1	IKGF	
CCc1c([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)[nH]c(C)c1C(C)=O	587684881	MRSVFMNJJYIPNM-CFMSYZGJSA-N	441.772	5.006	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2([C@@H](C)Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587688253	KBRNGSOUUZWFDX-DKXJTLLBSA-N	441.772	5.141	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1ccc4c(c1)Cc1ccccc1-4)[C@@H](C2)C3=O	587412657	JQEWRMJIDSMUPF-OFVILXPXSA-N	447.328	5.304	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)cc1)([C@@H](Br)CC)CC2=O	587454106	UZEFGDUHJHHADT-FPOVZHCZSA-N	437.761	6.032	50	1	IKGF	
CCCn1c(C)cc([C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587688723	NLMCZLFQIIDBGI-FKIZINRSSA-N	427.789	5.433	50	1	IKGF	
C[C@@H](C[C@H](CC(=O)C[C@@H](C)C(Cl)Cl)c1nccs1)C(Cl)(Cl)Cl	2356798945	TUBAUTQJLDVKQN-KXUCPTDWSA-N	425.636	6.412	50	1	IKGF	
C[C@]12CC[C@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	11679960	FRPJXPJMRWBBIH-FLQYYVGBSA-N	440.411	5.182	50	3	IKGF	in-man
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)C/C=C/[C@](C)(CCC=C(C)C)OO	169636587	OZLIGIODXZGLIU-BGVZFOFPSA-N	442.728	10.073	50	1	IKGF	
O=Cc1ccc(OCc2occc2-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1	586900074	BGZHTSDGZHWXMU-UHFFFAOYSA-N	444.381	6.872	50	1	IKGF	
CCCC(=O)Nc1ccc([C@@]2([C@@H](C)Cl)c3cc(OC)ccc3CCN2C(C)C)cc1	962092224	PRYYMLQFXDUFNJ-CJAUYULYSA-N	429.004	5.571	50	1	IKGF	
COc1ccc(-c2cc3cc(CBr)cc(C(C)(C)C)c3oc2=O)cc1OC	299831256	YGSASUSLBJUPSR-UHFFFAOYSA-N	431.326	5.670	50	1	IKGF	
COc1ccc(-c2nc3c(oc4ccccc43)c(-c3cccc(OC)c3)c2CCCl)cc1	587357324	GNKSHIVOVLBKNH-UHFFFAOYSA-N	443.930	7.114	50	1	IKGF	
N#CSC[C@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587368900	AYJMOPQTKZZLQZ-FYYLOGMGSA-N	439.895	5.653	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)([C@H]2Cc3ccccc32)N1	587673646	OXXRWFQRJQDUSV-DQNAHFDYSA-N	439.166	5.053	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(CBr)c(F)c2)N1	587726685	YUFAIUFCUVYWIW-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
CN(C)c1cccc([C@@]2(CBr)c3ccsc3CCN2Cc2ccco2)c1	962720189	ZEEXMOCESBUMGZ-NRFANRHFSA-N	431.399	5.104	50	1	IKGF	
C=C(CC/C=C(\C)CCC=C(C)C)[C@H](CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OO	169636582	LAGZPEHMEUMDAM-NMDYEXQKSA-N	442.728	10.073	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(Cc2c(F)cccc2Cl)[C@@H]1c1ccc(F)cc1	587328130	AXIQFFQXPFQMJS-FYYLOGMGSA-N	449.280	5.903	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2cc(Cl)sc2Cl)N1	587847063	WCZWMHLZFQRITA-MLXNANBUSA-N	443.596	5.973	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2c1	586966359	CFDQGZWQAHNZAX-UHFFFAOYSA-N	435.403	5.958	50	1	IKGF	
Cc1c(-c2nc3cc(S(F)(F)(F)(F)F)ccc3[nH]2)sc2c1C(=O)N1CCC=C1N2	587030139	ZEPIAPNOZJIOOP-UHFFFAOYSA-N	448.442	6.370	50	1	IKGF	
CCOC(=O)[C@H](c1nc(C)cs1)[C@]1([C@@H](C)Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587536126	RRIMHFDTTGWLJA-NTDBCUBYSA-N	447.984	5.009	50	1	IKGF	
Cc1cc([C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1C(C)C	587688333	LKUWXQXOTMIHIG-FKIZINRSSA-N	427.789	5.604	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(CBr)c(F)c2)N1	587723794	CHTBAGSQEOIWDR-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
C=C1CCC=C(C)CCC2=C(C)C(=O)O[C@H]2C=C(C)CC[C@@H]1OC(=O)NCCCCl	299811263	YXMUSQXFBQQFCT-VXKWHMMOSA-N	435.992	5.755	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1ccccc1Cl	587538317	PAYQGSKSOCVCCN-RXVVDRJESA-N	445.696	5.298	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H](Br)c3ccccc32)N1	587680385	ISXLFIOZHQEKCP-KAWXRDEMSA-N	425.139	5.206	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F	587724191	FSJCYZUIPUHQLO-ZMZPIMSZSA-N	445.145	5.208	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSC#N)(c2sccc2Cl)N1	587847385	XBHGLOUUKVHXPZ-JDNHERCYSA-N	431.783	5.295	50	1	IKGF	
Cc1ccc2c(c1)Sc1cc3ccccc3nc1N2CCCCNC(=O)NCCCl	96905904	NXKMJHKGHCHSSF-UHFFFAOYSA-N	441.000	5.464	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cc(F)ccc1Cl)CC2=O	587466081	IPMMYWMFRXALMP-LJQANCHMSA-N	427.697	5.393	50	1	IKGF	
CC(C)(C)C(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)Nc1ccc(Br)cc1	95557178	VTEVJOSBNBUEPX-XYPKPTLHSA-N	444.329	5.415	50	1	IKGF	
CC1(C)CC2=NC(SCC(=O)Nc3ccccc3)=C(C#N)[C@H](c3ccco3)C2=C(O)C1	102627881	UVCCARCYZCIXSX-OAQYLSRUSA-N	433.533	5.557	50	1	IKGF	
CC(C)[C@@H](C)[C@@H](C)C[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255286712	ZCQZIDOFCDVBNA-RAUAEMIQSA-N	444.700	6.944	50	1	IKGF	
COC(C)(C)[C@@H](Br)c1nc2cc(OCC(C)C)c(Br)cc2[nH]1	586970630	HQGVVGMYGSEIKJ-AWEZNQCLSA-N	434.172	5.221	50	1	IKGF	
CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@@H]2Br	587544802	OYHSVCPZQFAIOW-NVPZOIAWSA-N	443.337	5.312	50	1	IKGF	
FC(F)(F)c1cc(C(F)(F)F)c2c(CCl)c(-c3ccc4c(c3)OCCO4)[nH]c2c1	587625831	MZOUXTRVAYGIAT-UHFFFAOYSA-N	435.751	6.383	50	1	IKGF	
CC(=NNC(=O)c1ccncc1)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356729931	UVRRRKXFKURMGX-ITHVOOFPSA-N	437.628	5.207	50	1	IKGF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356746224	DPGGKQMEXXPPJG-IVENGUNJSA-N	430.673	6.698	50	1	IKGF	
CN(C)c1ccc(-c2nc(C(=O)N/N=C/C3CCCC3)cc3c2[nH]c2ccccc23)cc1	73195784	NKCDGURVIDOVDO-JVWAILMASA-N	425.536	5.355	50	1	IKGF	
CC=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356609461	BGMWRNYOBDTZKI-NGZLTHERSA-N	442.684	7.008	50	1	IKGF	
CC(=N/NC(=O)COc1ccc(Cl)cc1Cl)/C(Cl)=N\Nc1ccc(Cl)cc1	82154167	XIKCRKLZDLFNDB-JWLJPXRISA-N	448.137	5.182	50	1	IKGF	
O=C1C[C@](c2ccccc2)([C@@H](Br)c2ccccc2)Oc2c1ccc1c2CCCC1	587501281	WUISMRWDPVVKED-UIOOFZCWSA-N	447.372	6.562	50	1	IKGF	
CC[C@H](Br)[C@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587669572	FGRSOCAQUOZBJA-UVIMBBFXSA-N	441.182	5.540	50	1	IKGF	
O=C(OCCCCCCCCCCCCCCBr)c1ccc(O)cc1O	1857650718	HYHOJBYSWWPXQU-UHFFFAOYSA-N	429.395	6.331	50	1	IKGF	
O=C(OCCBr)C1(c2ccc(-c3ccc(C(F)(F)F)cc3)c(F)c2)CC1	71316205	GWIJADHQSXCHKO-UHFFFAOYSA-N	431.223	5.481	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@]([C@H](C)Br)(C13CC4CC(CC(C4)C1)C3)CC2=O	587456038	JBPXAZAZFAWNBX-TXTYUSLUSA-N	447.413	6.049	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(OC)c(OC)c1)([C@H](C)Br)CC2=O	587456269	LVJWJXJMEHGCSZ-XMHCIUCPSA-N	449.341	5.006	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1ccc(SC)c(NC(C)=O)c1)CC2=O	587494767	YQRPNMYPYNTOBW-JOCHJYFZSA-N	433.957	5.125	50	1	IKGF	
CC[C@H](Br)[C@@]1(c2ccc(Cl)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587497482	CJWPEVWIHDBASZ-UNMCSNQZSA-N	433.773	6.253	50	1	IKGF	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=NNC(N)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356780579	ZREFGLLKWFJLDH-BRPJRUKNSA-N	445.648	5.259	50	1	IKGF	
Clc1c(Cl)c(Cl)c(P(c2ccccc2)c2ccccc2)c(Cl)c1Cl	104250162	KKBCSXSHMJPZHP-UHFFFAOYSA-N	434.517	6.712	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Cl)cc(CCl)c2O)N1	587686614	WAZDSMUXGQSCMI-NIVTXAMTSA-N	433.148	5.484	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSC#N)(c2ccc(Cl)cc2)N1	587843184	HJHYFGWIKNINOO-VOJFVSQTSA-N	425.754	5.234	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCCCl)(c2ccc(Cl)s2)N1	587849214	RGRSHKMHXPAMSQ-QGHHPUGFSA-N	437.205	6.100	50	1	IKGF	
CCC[C@@H]1C=C[C@H](C=CCCCCCCCC[C@]2(C)C[C@@]3(C)OC(=O)C[C@@H]3OO2)OO1	2356798722	SURQDOVQHNRVIS-IUXUALHKSA-N	436.589	5.904	50	1	IKGF	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)C[C@H](O)C[C@@]21C	2356821030	OCRGCBRKUWEULT-RTOPKKFASA-N	437.536	5.305	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	96086433	FWPYIYVSYQRISA-ASXQMYNESA-N	426.641	6.394	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCCl)(c2ccc(F)cc2F)[C@H]1c1ccc(F)cc1	587332383	LFQPACYXBATPSR-JTHBVZDNSA-N	432.825	5.693	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3cccc(F)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587054454	FVOWCOPLOUAGOZ-XNTDXEJSSA-N	425.294	6.481	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1OCc1ccccc1	587498903	QKSUPEACPLAYGB-MHZLTWQESA-N	449.978	5.712	50	1	IKGF	
CC(=O)Oc1ccc(-c2c(CCl)[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c23)cc1	587625214	DZNGQBGMMFMRRW-UHFFFAOYSA-N	435.751	6.537	50	1	IKGF	
Cc1ccc([C@]2([C@H](C)Br)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587672237	YNGHSKZASMTNIK-NQCMUKECSA-N	441.182	5.458	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CSC#N)(c2cccc(Cl)c2)N1	587845895	OSSRURIXTGNORM-VOJFVSQTSA-N	425.754	5.234	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)c1ccsc1CC[C@@H]2Br	587858729	TUXKRUBZBJVINA-PWVDTXNTSA-N	445.195	5.137	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2cnc(CCl)o2)c1	587882402	YICCLKVTRPLTIY-UHFFFAOYSA-N	433.722	5.098	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](C2CC2)([C@H](Cl)c2ccccc2F)[C@@H]1c1ccc(F)cc1	587330392	HCMKJROZYUIQKM-GPXOXTDOSA-N	440.873	6.158	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1C(F)(F)F)([C@@H](C)Br)O2	587380130	BBFWXDSSJSLFKC-ADLMAVQZSA-N	428.248	5.240	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(CBr)c2F)N1	587725604	FFAAVHZEACYXQJ-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)ccc2CBr)N1	587731387	ZHSZJZXLRFZNFP-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)[C@H]2C(C)(C)C)C1=O	1857766383	OJWHDXHQJFGXGK-LJQANCHMSA-N	428.573	5.512	50	1	IKGF	
CCCNNC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1C	13474269	ARUKUAWRYPZUPO-UHFFFAOYSA-N	437.758	5.452	50	1	IKGF	
COc1ccc2[nH]c(C(=O)N3C[C@@H](CCl)c4c3cc([N+](=O)[O-])c3ccccc43)cc2c1	72108671	IWHZOUFYJGVKJW-CQSZACIVSA-N	435.867	5.221	50	1	IKGF	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)C[C@H](O)C[C@@]1(C)C(=O)Oc1ccc([N+](=O)[O-])cc1	238753380	OCRGCBRKUWEULT-MGRDPADOSA-N	437.536	5.305	50	1	IKGF	
COc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1F	587334752	PYMMVHJTKWSWOO-FYYLOGMGSA-N	430.834	5.172	50	1	IKGF	
O=C1C[C@@](CBr)(c2cccc(OC(F)F)c2)Oc2c1ccc1c2CCCC1	587504697	JTVYQDWYFHIQQC-OAQYLSRUSA-N	437.280	5.422	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(CBr)cc2F)N1	587724439	HZRKKLRLOVRUCH-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
CC(C=C[C@H](Cl)[C@@](C)(Cl)C=CBr)=C(Br)Br	2356564973	KFRMUOXPJSGGJS-WPRPVWTQSA-N	441.816	6.077	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)[C@H](O)CC1(C)C	2356706891	WTWSRKYSSXAJMW-MUUNZHRXSA-N	446.631	6.872	50	1	IKGF	
Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@H]3CCC[C@@H]2C3=NNC(=O)c2ccncc2)cc1	64573213	KTOODJPJCARHSZ-FATVKVNYSA-N	438.575	5.286	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3cc(N)c(N)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587054164	CTOOEFCUMPEYQF-AUWJEWJLSA-N	437.334	5.506	50	1	IKGF	
CC[C@H](Br)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587537379	DNVVVQHBFQBORI-MIZPHKNDSA-N	439.305	5.423	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(F)c(CBr)c1	587555298	GGAZWIHYWOARAE-WIYYLYMNSA-N	429.241	5.129	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587672272	YZVPPALNYVQQDV-FTLABTOESA-N	427.155	5.149	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(CBr)cc2)N1	587673508	NMYYCULBRZCKAL-ZMZPIMSZSA-N	427.155	5.281	50	1	IKGF	
CC(=O)CCCCCCCCCCCC[C@@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)N1	2356338336	UOWPWXFFEDRGOE-SDHSZQHLSA-N	439.801	7.788	50	1	IKGF	
CC1=C(C#N)[C@H](c2ccccc2OC(C)C)C2=C(O)C[C@H](c3ccc(Cl)cc3)CC2=N1	103866869	QIQFBEDBKMNPIB-CJAUYULYSA-N	432.951	6.853	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(C2CCCCC2)[C@H]1c1ccc(F)cc1	587324171	WUJBYRGJDRPKRP-RBBKRZOGSA-N	433.317	5.604	50	1	IKGF	
Cc1ccc(-n2c(C)cc([C@@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1	587499400	SNWRUPPWWFNHGS-MHZLTWQESA-N	433.979	6.381	50	1	IKGF	
Cc1ccc(OCc2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)cc1	587565391	FYPWHNBFUVKNLB-UHFFFAOYSA-N	443.235	6.870	50	1	IKGF	
ClCc1c(-c2ccc(Cl)c(Cl)c2)[nH]c2c1c(Br)cc1n[nH]cc12	587621181	RFENPTPGFYMBQR-UHFFFAOYSA-N	429.532	6.519	50	1	IKGF	
CC(C)c1ccc([C@]2(CCl)c3ccsc3CCN2Cc2cccnc2)c(C(C)C)c1	962998851	WLZAOQGOSANLRX-AREMUKBSSA-N	439.068	6.931	50	1	IKGF	
Cc1c([C@]2(CBr)NCCc3cc(Cl)ccc32)sc2ccc(Cl)cc12	963390653	MOBWAHGECGEWFB-LJQANCHMSA-N	441.221	6.301	50	1	IKGF	
CC(C)=CCCC(C)=CC[C@@]12OC(C)(C)[C@H](Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O	2356632342	KHMPPAOMVRXPHR-CJFMBICVSA-N	444.955	5.641	50	1	IKGF	
COC(C)(C)[C@@H](Br)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	586970636	HRFSVPNSPJRHLA-JTQLQIEISA-N	430.062	5.205	50	1	IKGF	
CCc1cccc2c([C@]3(CCl)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c[nH]c12	587326366	LHXJFTTUIKTFJH-BVAGGSTKSA-N	449.909	6.068	50	1	IKGF	
CCCCCCc1ccc([C@@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499464	TYEWLZQULLVJEC-PPHZAIPVSA-N	425.012	7.176	50	1	IKGF	
O=C1C[C@@](CCCBr)(c2ccc(Cl)cc2)Oc2c1ccc1c2CCCC1	587500054	PYQQMGCHLOBIAF-QFIPXVFZSA-N	433.773	6.255	50	1	IKGF	
CCc1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587537386	DRUNBKNOUHZKIZ-NFBKMPQASA-N	439.305	5.207	50	1	IKGF	
Cc1[nH]nc2c1[C@@](c1cc(Cl)cc(-c3ccc(Cl)s3)c1)(C(C)C)C(C#N)=C(N)O2	1772637382	QXHNAADLGZMSBV-OAQYLSRUSA-N	445.375	5.782	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@]21C)OO5	2356497036	XCRHWCBOUDKLGM-TXYKBGONSA-N	444.656	5.589	50	1	IKGF	
CC[C@@H](C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356610393	JCLCRSATHUBFEO-IPWSDACKSA-N	442.684	6.864	50	1	IKGF	
C=C(C)[C@H](CCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3C2)O1)OO	2356795895	MPMJBADVWCXEMI-XJRFDYOJSA-N	428.569	5.095	50	1	IKGF	
CO[C@H]1O[C@]2(c3ccc(COCc4ccc(F)cc4)cc3)CC[C@H]3CCCC[C@]13OO2	38153526	OGPDZYMRJKBHID-HKTJVKLFSA-N	428.500	5.369	50	1	IKGF	
Cc1ccc(Oc2nc3ccc(C)cc3cc2[C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1	103189536	IVAHZKFBDJBVIM-XMMPIXPASA-N	437.499	5.459	50	1	IKGF	
COC(=O)CSC1=C(C#N)[C@@H](c2ccc(Cl)cc2)/C(=C(\O)OC(C)(C)C)C(C)=N1	103871636	PJNMINSQKHNOID-GMQRBVGNSA-N	434.945	5.124	50	1	IKGF	
CC(C)(C)Oc1cc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c(N)cc1F	587135871	HBPXVTURYHIEJH-UHFFFAOYSA-N	425.398	6.786	50	1	IKGF	
Fc1ccc(-n2nnc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c2C2CC2)cc1	587169158	WGLQAWJRBCAIIY-UHFFFAOYSA-N	445.392	6.485	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(NC(=O)C(C)(C)C)cc1)([C@H](C)Cl)CC2=O	587457863	CPOXNWZHQLTWLC-MQNRADLISA-N	443.971	5.817	50	1	IKGF	
Cc1cc([C@]2([C@@H](C)Cl)NC[C@@H]3CC(=O)N(C)c4cccc2c43)c(C)n1-c1ccccc1	963021569	GMGWPEPHNNBIAN-UYXZNNOOSA-N	433.983	5.018	50	1	IKGF	
CCCCCCCCCCCCN1C(=O)/C(=N\NC(=O)c2ccccc2)c2ccccc21	44386467	HXDGAMLBFMSGGK-FVDSYPCUSA-N	433.596	6.088	50	1	IKGF	
Cc1ccc([C@]2(/C(C#N)=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587332905	DYRDCNHCEHWHTK-CVZPQWQKSA-N	442.490	5.063	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587673021	JPHLDBQKFUHHNQ-SGTLLEGYSA-N	427.155	5.069	50	1	IKGF	
CCCCCCOc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2/C=C(\C#N)C(N)=O)cc1	1857646022	FPBAAAIGSZDUQG-XDJHFCHBSA-N	448.954	5.544	50	1	IKGF	
Cc1cc(C)c(Cn2ccc3c(/C=N/NC(=O)c4ccc(O)c(Cl)c4)cccc32)c(C)c1	13492732	YIWGOPHUCSUKTR-CCVNUDIWSA-N	445.950	5.738	50	1	IKGF	
CCOC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br	71296701	MBUTVDOJIITWFB-UHFFFAOYSA-N	439.556	5.429	50	1	IKGF	
CC(C)(C)C(=O)NCc1ccc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)s1	587530117	CVUUMAZBZZGBHS-DEOSSOPVSA-N	446.012	5.389	50	1	IKGF	
CCC[C@H](Br)[C@@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21	587706130	OHHXACALYLRGQL-YLGCSUCGSA-N	447.108	5.444	50	1	IKGF	
CCOC(=O)c1c(C)[nH]c([C@@]2([C@H](C)Cl)NCCc3cc(-c4ccccc4)ccc32)c1C	962663974	HOJRWRSFKUEOAC-QYBDOPJKSA-N	436.983	5.492	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCC3C4CC5CC(C4)CC3C5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	44053329	BOXMOHSKLSCSIM-HSUIHUMLSA-N	446.628	5.673	50	1	IKGF	
C=C(c1ccc(C2CCCCC2)cc1)[C@H]1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1	44202005	PPKIMSRXQWFRHP-CSMDKSQMSA-N	440.580	6.244	50	1	IKGF	
C[C@@H](C[C@H](C)CCCCCCCCc1ccccc1)C[C@]1(C)C[C@@](C)(CC(=O)O)OO1	85775632	BXUWJKHPMWARGU-QGNCETNGSA-N	432.645	7.356	50	1	IKGF	biogenic
Cc1c(C(=O)NN(C(=O)c2ccc(Cl)cc2Cl)C(C)(C)C)ccc2c1C[C@H](C)O2	103203937	RLESBJMAKGOBRL-LBPRGKRZSA-N	435.351	5.211	50	1	IKGF	
CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	255235706	MOIWXUZVOAWCDV-OHUQFRPVSA-N	444.700	7.269	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1csc(C(=O)CBr)c1Br	587918663	CVQBHNCSCGTQAY-UHFFFAOYSA-N	448.563	5.150	50	1	IKGF	
Cc1cc(-c2csc(/C(C#N)=C/C=C/c3ccccc3)n2)c(C)n1-c1ccccc1F	587921860	CXXLEEPSSCIUGM-GIDSKACHSA-N	425.532	6.977	50	1	IKGF	
O=C(CCCC[C@@H]1CCSS1)NCCCNc1c2c(nc3ccccc13)CCCC2	13607662	FUZSKXNTSYMEMF-GOSISDBHSA-N	443.682	5.746	50	1	IKGF	
CC(C)(F)[C@@H](Br)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	587087785	UIAUFUQRXKPBNU-VIFPVBQESA-N	434.025	5.408	50	1	IKGF	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587232525	YLLRZSRBMDNWSY-OLZOCXBDSA-N	427.439	5.257	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(Br)c1N=C=O	587901191	ZWMRBDNZLLCHIE-UHFFFAOYSA-N	441.506	5.241	50	1	IKGF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccccc2)(c2ccc(CCl)cc2)N1	962969336	QHLCLVWBOWWVFX-AUSIDOKSSA-N	448.296	5.248	50	1	IKGF	
C=C[C@](CC[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C)(OO)C(C)C	2356450287	NQZFCGVSKVDIOM-KWHNQFDXSA-N	438.652	7.461	50	1	IKGF	
Cc1c(C)c2c(c(Cn3nnnc3CCCC[C@H]3CCSS3)c1O)CCC(C)(C)O2	45349518	OIFILPUVVMGQBD-INIZCTEOSA-N	448.658	5.014	50	1	IKGF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@@]21C)OO4)C(C)C	255226335	LINHEKTWARAQBN-XFFGEMAJSA-N	442.684	7.008	50	1	IKGF	
Cc1ccccc1[C@]1(CBr)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587321849	KXNMLMIZSAVAEW-GGAORHGYSA-N	441.296	5.489	50	1	IKGF	
C[C@]1(c2csc(C(=O)CCl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587375231	LSZULDQUIARJIG-IFMALSPDSA-N	430.884	5.289	50	1	IKGF	
Cc1ccnc2c1CCN[C@]2(c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C)[C@H](C)Cl	963066283	GEWHEFGBQRTJAW-XDHUDOTRSA-N	445.941	5.416	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](Sc3ccc4ccccc4n3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	1857569815	SISXZBPUVHSQCZ-CKLLMGHISA-N	427.566	5.535	50	1	IKGF	
CC[Si](CC)(CC)O[C@@H](SS[C@H](O[Si](CC)(CC)CC)C(C)C)C(C)C	1911584149	MMDRDCYXMDXNBQ-PMACEKPBSA-N	438.892	8.376	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(-c4cccc(Cl)c4)c1C)[C@@H](C2)C3=O	587416593	BKKKMTUVYGOYIS-GBXCKJPGSA-N	442.342	5.638	50	1	IKGF	
COc1ccc([C@@H](c2ccccc2)c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1	587934169	BNNSLCKXUCVFPB-HXUWFJFHSA-N	440.437	7.409	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@]21C)OO5	2356442271	VXKGRYVCJKAYFC-QGUSACDASA-N	442.640	5.797	50	1	IKGF	
CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccccc1)C(=O)[C@@H](C)Cl	35246511	SBNNKYIDZPBLAY-CLOONOSVSA-N	449.982	5.169	50	1	IKGF	
O=C1c2ccccc2-c2c(CCBr)c(-c3ccc(Cl)cc3)nc3cccc1c23	587100787	AFESZRVEARDQMB-UHFFFAOYSA-N	448.747	6.704	50	1	IKGF	
COc1cc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCCCl	587545233	QEQAFXMZXIJNOO-URXFXBBRSA-N	440.879	5.111	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Cl)cc(CCl)c2O)N1	587685740	RNUKKQYAOVVGSG-NIVTXAMTSA-N	433.148	5.484	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(CCl)cc2)N1	587687064	YPXRMOZOGBGUCU-IQMFZBJNSA-N	444.775	6.153	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)CBr)cc1C(F)(F)F	587913665	BHXZRUMRKDXKHE-UHFFFAOYSA-N	431.635	5.345	50	1	IKGF	
CC(C=O)=CCC[C@@H](C)[C@@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356555462	WQGJXPXTLGQILL-AYIGJZRBSA-N	440.712	7.348	50	1	IKGF	
C[C@H](CCl)CCC(=O)[C@@H](C)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356760067	BVOGBHPKEJQUOQ-IVICSXCKSA-N	449.075	5.966	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C)c1F	587333217	MPFSWDMSANFOSX-URXFXBBRSA-N	428.862	5.780	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(c2ccsc2)[C@H]1c1ccc(F)cc1	587372827	GLQOYJJFEQZTKA-AZUAARDMSA-N	433.298	5.242	50	1	IKGF	
Cc1cccc(-n2c(C)cc([C@@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)c1	587499535	VBEFSWRBKRWBLZ-MHZLTWQESA-N	433.979	6.381	50	1	IKGF	
ClCc1c(-c2ccc(Br)cc2)[nH]c2c1c(Br)cc1n[nH]cc12	587620760	GQECDBAOKTZXLZ-UHFFFAOYSA-N	439.538	5.975	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587674298	VXDBTWCSJFQYNK-XIKOKIGWSA-N	427.155	5.069	50	1	IKGF	
COc1ccc2c([C@]3(CCl)N[C@H](C)Cc4ccc(F)c(Br)c43)c[nH]c2c1	587686431	VDOWSPJATGTOMY-GIPWTMENSA-N	437.740	5.095	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)ccc2CBr)N1	587731383	ZHSZJZXLRFZNFP-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
Cc1cc([C@]2(CCl)NCCc3c(Cl)cc(Cl)cc32)c(C)cc1Br	963124474	QMIQHUAFHYPILA-SFHVURJKSA-N	433.604	6.001	50	1	IKGF	
O=C1[C@@H](Cl)[C@H](c2cccc(Cl)c2Cl)N1Nc1ccnc2cc(Cl)ccc12	1772653975	MTBYBYZHNYDVRH-IRXDYDNUSA-N	427.118	5.713	50	1	IKGF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCCCCl	64503564	RJYVSMBQEZIIMQ-UHFFFAOYSA-N	432.952	5.451	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3ccc(C#N)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587054641	HJMGLCKZRBUUBQ-LICLKQGHSA-N	432.314	6.213	50	1	IKGF	
N[C@H](Cc1c[nH]c2cc(Cl)ccc12)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587079596	JHZHRLFFXXCQTK-CYBMUJFWSA-N	436.837	6.598	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(-c4cccc(F)c4)c1C)[C@@H](C2)C3=O	587430050	YWLJRRVQDKNNEK-GBXCKJPGSA-N	425.887	5.124	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(Cl)cc2)N1	587671743	ALTNMNORMRYMFE-DYZYQPBXSA-N	447.573	5.414	50	1	IKGF	
CC(C)c1ccc(OC[C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587689861	XIDKGRORLYKNHO-SZNDQCEHSA-N	440.784	5.759	50	1	IKGF	
Cc1ccc2sc([C@]3(CBr)c4ccsc4CCN3C(N)=O)c(C)c2c1	962713953	QAOLYBPYTDWKBB-IBGZPJMESA-N	435.412	5.155	50	1	IKGF	
Cc1cc(SC(F)(F)[C@H](F)Cl)ccc1NC(=O)NC(=O)c1c(F)cccc1F	31500212	BMVRZHPWFTVDGY-HNNXBMFYSA-N	438.805	5.454	50	1	IKGF	
CC(C)(F)[C@@H](Br)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	587087521	RFHXIHGRWDFZEI-VIFPVBQESA-N	434.025	5.408	50	1	IKGF	
O=C1C[C@@](CBr)(c2ccc(Cl)cc2Cl)Oc2c1ccc1c2CCCC1	587500190	RVFGEPKMUFSRGI-HXUWFJFHSA-N	440.164	6.128	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2cc(F)cc(F)c2)N1	587732051	MTPVHIURYGOPML-HUTHGQBESA-N	449.108	5.039	50	1	IKGF	
COc1cccc2cc3c(nc12)[C@](CCl)(c1cc(C)n(-c2ccccc2C)c1C)NCC3	963056993	ODWCIOZJTMJVNS-MHZLTWQESA-N	445.994	5.587	50	1	IKGF	
O=C1[C@@H](Cl)[C@H](c2ccc(Cl)c(Cl)c2)N1Nc1ccnc2cc(Cl)ccc12	1772656701	QJNWRXVSAATHEP-IRXDYDNUSA-N	427.118	5.713	50	1	IKGF	
CC(=NNC(=O)c1ccncc1)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356729932	UVRRRKXFKURMGX-ULBFLVQDSA-N	437.628	5.207	50	1	IKGF	
O=C(CCCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)c1ccc(Cl)cn1	587080955	IECUKLDPUDUQJC-UHFFFAOYSA-N	425.810	6.474	50	1	IKGF	
N#CSC[C@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587369901	REXHFBGJXUGFGN-JTHBVZDNSA-N	439.895	5.653	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1c(C(=O)OC)c(C)n(C(C)C)c1C)CC2=O	587459798	PULYSPBHQGQEDT-DEOSSOPVSA-N	447.959	5.230	50	1	IKGF	
O=C1C[C@](CBr)(c2ccc(OC(F)F)cc2)Oc2c1ccc1c2CCCC1	587506173	MVPKCJKOZGBFAU-NRFANRHFSA-N	437.280	5.422	50	1	IKGF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356336539	OQLLJRFUGICFKK-AXNGLZKQSA-N	430.673	6.842	50	1	IKGF	
CC(C)[C@@H](C)[C@]1(C)C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(C=O)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	49872080	NKOZTHRZWCLNID-NORHEYGISA-N	440.712	7.060	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1ccccc1C(F)(F)F)([C@H](C)Br)[C@@H](C2)C3=O	587420348	KLQDTBIAYKIIDX-PYFOHURJSA-N	441.243	5.140	50	1	IKGF	
Cc1cc([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)cc(S(F)(F)(F)(F)F)c1	963228346	RNMANOFUJIXZFC-MOPGFXCFSA-N	444.425	5.889	50	1	IKGF	
CSc1nc(Nc2cccc(Cl)c2)c2ccn(C[C@H](Cl)c3ccccc3)c2n1	1772634972	HEQUCPJVTDYAJV-SFHVURJKSA-N	429.376	6.530	50	1	IKGF	
C#CCCCCCCCC[C@@H]1C[C@H](C[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1	2356337915	HLXIGBXKGOXTIE-YPAWHYETSA-N	440.773	6.134	50	1	IKGF	
Cc1ccc2c(c1)Cc1c(C(=O)NNc3ccccc3)nn(-c3ccc(Cl)cc3Cl)c1-2	35075499	NZUZLRFAMYXHDP-UHFFFAOYSA-N	449.341	5.816	50	1	IKGF	
C=C[C@](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	43606108	WLNWTSOEOWZEGI-MEBFPAKGSA-N	444.700	7.413	50	1	IKGF	
Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@@H]3CCC[C@H]2C3=NNC(=O)c2ccncc2)cc1	64573214	KTOODJPJCARHSZ-POYMRFPPSA-N	438.575	5.286	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCCCl)(c1ccc(Br)s1)[C@@H](C2)C3=O	587453174	VJNLSXSATUSXJE-SGTLLEGYSA-N	427.747	5.181	50	1	IKGF	
CCCn1c(C)cc([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587688726	NLMCZLFQIIDBGI-YUNKPMOVSA-N	427.789	5.433	50	1	IKGF	
CC[C@@]1(Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)CC(=O)c2ccccc2C1	587959765	HSTBGTYNLKPLAK-FQEVSTJZSA-N	430.442	6.988	50	1	IKGF	
Cc1ccccc1/C=N/NC(=O)c1ccc(-c2nnc(-c3ccc4ncccc4c3)o2)cc1	653714250	IEXGOWQHXGOOTA-LQKURTRISA-N	433.471	5.024	50	1	IKGF	
C[C@]1(c2csc(C(=O)CCl)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587375237	LSZULDQUIARJIG-RBBKRZOGSA-N	430.884	5.289	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)([C@@H](Cl)c2ccccc2)N1	587689417	SFJRUGITNRSHOK-QABPDZFRSA-N	444.775	6.346	50	1	IKGF	
Cc1cc([C@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1F	587713954	DOWWXYGSDHAVOW-ZMZPIMSZSA-N	445.145	5.208	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(F)c2CBr)N1	587723676	YOZBUQJDWYOSHO-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cn(C(=O)OC(C)(C)C)c2cc(CCl)ccc12	587911411	RXIHWQWBVRPNRY-UHFFFAOYSA-N	430.331	6.225	50	1	IKGF	
CSc1nc(Nc2cc(O)ccc2Cl)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	1857650032	OPDQSMNCCLSERS-MRXNPFEDSA-N	446.363	5.631	50	1	IKGF	
COC(=O)c1ccc(OCCCCCCCCCCCCCBr)cc1C	1857761553	MIWMPLNUMNJXNF-UHFFFAOYSA-N	427.423	6.846	50	1	IKGF	
CC(C=O)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3	2356723102	YWWKREGHNURJMN-MIGGKOEASA-N	438.696	7.434	50	1	IKGF	
C[C@]12CC[C@@H]3[C@H](CCC4=Cc5nc6nc7ccccc7n6cc5C[C@@]43C)[C@@H]1CC[C@@]2(O)C#N	8195656	CURMZJGVCAQSTD-VDJCFZHESA-N	438.575	5.319	50	1	IKGF	in-vitro
CCOC(=O)COc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1	137749688	KUIQOEUEOHBXBV-UHFFFAOYSA-N	442.552	5.113	50	1	IKGF	
CCCCCOc1cc2nc([C@@H](Br)C(C)(C)F)[nH]c2cc1Br	587087302	OEPHHBHPJWVGCT-CQSZACIVSA-N	436.163	6.079	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1c(C(=O)OCC)c(C)n(CC)c1C)CC2=O	587457908	DDTGJRLQRPPMMJ-XMMPIXPASA-N	447.959	5.059	50	1	IKGF	
COc1ccc2cc([C@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)ccc2c1Cl	587499538	VCNKNYHNPCPPKJ-RUZDIDTESA-N	441.354	6.480	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H]([C@@]23C[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C=C3C=O)N1	587820502	POUCVONYYUFUOZ-ZOJLVGEHSA-N	446.404	5.751	50	1	IKGF	
C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C	73407411	WQGJXPXTLGQILL-VGMYXFKYSA-N	440.712	7.348	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](C1CC1)([C@@H](Br)c1ccccc1F)CC2=O	587466630	MWURGCVPURRBTK-FCHUYYIVSA-N	433.317	5.734	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc(Cl)c(Cl)c2)N1	587686444	CRQWILQVZGHJQH-HUTHGQBESA-N	437.567	5.912	50	1	IKGF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1ccccc1N=C=S	73169060	NDDSAHKKVJRWNA-UHFFFAOYSA-N	449.479	6.245	50	1	IKGF	
C/C(C=O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)[C@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1	238777756	DFTUPAXJLNIGJB-XYAISHHYSA-N	448.647	6.904	50	1	IKGF	
OCc1cccc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c1	586894649	ABMSWPRDNPOFBL-UHFFFAOYSA-N	429.208	6.142	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3cc(N)c(N)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587054167	CTOOEFCUMPEYQF-VGOFMYFVSA-N	437.334	5.506	50	1	IKGF	
N#CSC[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587369626	MKFVMOCRRZCCLT-JTHBVZDNSA-N	439.895	5.653	50	1	IKGF	
CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@H]1C(=O)c1ccco1)[C@H]2Br	587544803	OYHSVCPZQFAIOW-UKLRBCHVSA-N	443.337	5.312	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587545383	RDMOFPTUKBWSLY-KTFOVYJUSA-N	439.895	5.024	50	1	IKGF	
C[C@@H]1CC[C@]2(NCC3(CCOCC3)c3cccc(C(F)(F)F)c32)[C@H](Br)C1	962949718	CUSGMJXVVQWBGC-NRXGSXMXSA-N	432.324	5.136	50	1	IKGF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356578541	VXOZCESVZIRHCJ-IVENGUNJSA-N	428.657	6.474	50	1	IKGF	
CC1=C(C#N)[C@@H](c2ccccc2C(F)(F)F)C(C(=O)O)=C(CSc2ccccc2)N1	40447624	VGPMSGCJWNHFCT-LJQANCHMSA-N	430.451	5.321	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1P(c1ccccc1)c1ccccc1)O2	587406392	BZTHAFFLIXFKBS-SANMLTNESA-N	437.479	5.042	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cn(C)c3ccccc13)CC2=O	587457314	XOYVUIASMLCZHV-QFIPXVFZSA-N	428.326	5.092	50	1	IKGF	
C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356791655	IVFIIMONFJXEHP-RJKWBYLOSA-N	444.700	7.413	50	1	IKGF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CBr)(c2sc3ccccc3c2C)N1	962943232	GENPZMJVVCMOHY-IQMFZBJNSA-N	439.422	6.254	50	1	IKGF	
C[C@@](O)(COc1ccc(C#N)c(F)c1)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1	1857594852	VNRVTLZFVYOOEX-QGZVFWFLSA-N	440.365	5.123	50	1	IKGF	
C#CCCCCCCCC[C@@H]1C[C@@H](C[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1	2356337913	HLXIGBXKGOXTIE-BHDDXSALSA-N	440.773	6.134	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3nc(Br)sc3C3CC3)[nH]c2c1	587012901	NFXGLTDFGUVVPF-UHFFFAOYSA-N	446.264	6.984	50	1	IKGF	
NCc1cccc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c1	587246763	NDFAIJHSNIMYDH-UHFFFAOYSA-N	428.224	6.109	50	1	IKGF	
CC[C@H](c1ccccc1)[C@@]1(c2ccc(OCCCl)cc2)CC(=O)c2cc(C)cc(N)c2O1	587377366	WUKOUQQXMWFSLH-KCWPFWIISA-N	449.978	6.249	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1ccc4c(c1)Cc1ccccc1-4)[C@@H](C2)C3=O	587412660	JQEWRMJIDSMUPF-SQJMNOBHSA-N	447.328	5.304	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O	587415569	UWAYIZXMNHDTDR-SCLBCKFNSA-N	428.109	5.040	50	1	IKGF	
COc1cc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCCCl	587545239	QEQAFXMZXIJNOO-ZJSXRUAMSA-N	440.879	5.111	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](Br)c2ccccc2)N1	587670557	LKUUSAZOCUHJMY-VQTKTOELSA-N	427.155	5.474	50	1	IKGF	
COc1ccc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OCCCCl	587682149	BLDUKUUXMJHEGS-MPBGBICISA-N	442.756	5.228	50	1	IKGF	
CCCCCCCCCC[P+](Cc1ccccc1O)(c1ccccc1)c1ccccc1	1911578066	YWDFFNDLIWDNCF-UHFFFAOYSA-O	433.596	7.702	50	1	IKGF	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12	103206973	DIGZQFRVMMPDBN-NRFANRHFSA-N	443.934	5.939	50	1	IKGF	
COC(C)(C)[C@@H](Br)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	586971136	MVEFNTQBHQGFTH-JTQLQIEISA-N	446.061	5.085	50	1	IKGF	
O=[N+]([O-])c1cccc(-n2cc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)nn2)c1	587269210	ILEUCFWHTBLETP-UHFFFAOYSA-N	432.334	5.376	50	1	IKGF	
O=C1C[C@@](CBr)(c2ccc(-c3ccccc3)cc2)Oc2c1ccc1c2CCCC1	587500185	RQCMKEIQUJADHQ-AREMUKBSSA-N	447.372	6.488	50	1	IKGF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](CCCCCCl)(c2ccccc2F)N1	962966914	BEDYOTTZCWGLBE-LAUBAEHRSA-N	446.296	5.399	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C=C[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@]21C)OO5	2356439801	CUXYDAJPLBLWQO-VOPMWBRXSA-N	442.640	5.509	50	1	IKGF	
C[C@](Cl)(C=C[C@H](Br)[C@](C)(Cl)C=CBr)CBr	2356681774	GLSFBAAWNMTDGV-LPEHRKFASA-N	443.832	5.605	50	1	IKGF	
O=C(NNCCc1ccccc1)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1	28642305	BYNNWTVDAVWKJY-UHFFFAOYSA-N	425.576	5.180	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	73297590	VXOZCESVZIRHCJ-LEBDUSLNSA-N	428.657	6.474	50	1	IKGF	
COc1cc(OC)c(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)cc1CCl	586993830	QOJZJRPMFXPHIS-UHFFFAOYSA-N	429.903	6.178	50	1	IKGF	
CC(C)(F)[C@@H](Br)c1nc2cc(Br)c(Br)cc2[nH]1	587086475	AGTUSLQLVOLKSM-VIFPVBQESA-N	428.925	5.272	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(CCBr)cc2)N1	587673960	RYBDHLUZNULPJD-HXPMCKFVSA-N	441.182	5.323	50	1	IKGF	
C[C@H](Cl)[C@H](Cl)[C@H](O)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCCC=CCl	2356434552	VQLAUCXPJDIMTF-HGPDSQILSA-N	433.074	6.497	50	1	IKGF	
CC[C@@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=C[C@@]4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356463011	LUFNWRXNCOUSCX-YLMXZRCLSA-N	446.716	7.493	50	1	IKGF	
C[C@@H](C[C@H](C)CCCCCCCCc1ccccc1)C[C@]1(C)C[C@](C)(CC(=O)O)OO1	49872096	BXUWJKHPMWARGU-GJHDXROTSA-N	432.645	7.356	50	1	IKGF	biogenic
CSc1nc(NCc2cccc(Cl)c2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	66259881	QONBSGUEBWRGCX-GOSISDBHSA-N	444.391	5.794	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3cnc(Cl)[nH]c-3n2)c(C)n1-c1cccc(Cl)c1Cl	587054192	CWBCDUOYGRZERX-QPEQYQDCSA-N	443.725	5.736	50	1	IKGF	
COc1cc([C@]2([C@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O	587322203	GOZCPBAWPZLNHV-WLXJBKMTSA-N	442.870	5.127	50	1	IKGF	
Cc1cccc2[nH]cc([C@@]3(CCl)Oc4cc(O)ccc4C(=O)[C@@H]3c3ccc(F)cc3)c12	587329580	YNDSBNRAUDRDFG-UKILVPOCSA-N	435.882	5.814	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(Cl)cc2)([C@@H](Cl)N=O)N1	587689181	QNAURKVVWBSEDU-XQYJLFIXSA-N	432.120	5.351	50	1	IKGF	
CC(C)[C@@H](C)/C=C\[C@H](C)[C@H]1CCC2=C3C(=O)C[C@@]45C[C@H](O)CC[C@@]4(C)[C@]3(CC[C@@]21C)OO5	255226376	LJBJXGTWGWODIW-KXRDPFSKSA-N	442.640	5.941	50	1	IKGF	
COc1cccc(-c2cc([C@H](Br)c3ccccc3)nc3c2oc2ccccc23)c1	587357983	AAIQDIHKBVJXFG-HSZRJFAPSA-N	444.328	7.141	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(Cl)cc2)N1	587671742	ALTNMNORMRYMFE-BTDLBPIBSA-N	447.573	5.414	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCCCCl)cc2O)N1	587686600	VYBXYPNYZXZNCE-ODXCJYRJSA-N	442.756	5.099	50	1	IKGF	
CN(C)c1ccc(/C=N/NC(=O)c2cc3c([nH]c4ccccc43)c(-c3ccccc3)n2)cc1	45258197	DHOIOZKDIMVBCA-OGLMXYFKSA-N	433.515	5.213	50	1	IKGF	
COC(C)(C)[C@H](Br)c1nc2cc(Br)cc(C(F)(F)F)c2[nH]1	586970637	HRFSVPNSPJRHLA-SNVBAGLBSA-N	430.062	5.205	50	1	IKGF	
C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)cc2N1	587125671	SLJYRNOJSAHONX-JVXZTZIISA-N	447.355	6.391	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(F)cc1F	587332519	LSRXJWAXIRPICL-GMAHTHKFSA-N	432.825	5.611	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1-c1cnc(CCl)o1	587879018	GCAARIJJWIQISJ-UHFFFAOYSA-N	433.722	5.098	50	1	IKGF	
CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	100782931	TUSQPOXZYYVVMH-OEXNBYNXSA-N	448.647	6.904	50	1	IKGF	endogenous,in-man
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc(Cl)c(Cl)c2)N1	587687400	GOHISVPFXRMSTQ-XLFHBGCDSA-N	437.567	5.912	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CSC#N)(c2cccc(Cl)c2)N1	587846256	PSUVMEMFZAEJRH-ADLMAVQZSA-N	425.754	5.234	50	1	IKGF	
CC(C)=CCCC(C)=CCCC(C)=CCC[C@]1(C)[C@H](C)CCC(=C(C)C=O)[C@@H]1CCCO	2356463619	GOEIPLPADMXEGG-CCNCKIRNSA-N	442.728	8.526	50	1	IKGF	
CC(C)Cc1ccc([C@H](C)C(=O)NNC(=O)NC(c2ccccc2)c2ccccc2)cc1	84615496	ABVPQRAOBHSOCE-FQEVSTJZSA-N	429.564	5.109	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2ccc(I)cc2[nH]1	586973664	MOOIMJHMBVCVDA-SNVBAGLBSA-N	441.110	5.214	50	1	IKGF	
COc1cccc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c12	587053935	AXJSSUREFHNRCV-WJDWOHSUSA-N	437.330	6.350	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1c(C)[nH]c3ccccc13)CC2=O	587457404	YMKIWCKHJNWGQB-QFIPXVFZSA-N	428.326	5.390	50	1	IKGF	
Cc1ccc([C@]2([C@H](C)Br)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587670489	KZFITHFZIBUHNI-NQCMUKECSA-N	441.182	5.458	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(Cc2c(F)cccc2Cl)N1	587716765	DWEPMTCLGBJVIS-MGNBDDOMSA-N	435.139	5.592	50	1	IKGF	
CC[C@H](C)C(=O)C1=C(O)[C@@]23C[C@@H](C(C)(C)OO)C(C)(C)[C@@H]2C[C@@](CC=C(C)C)(C1=O)C3=O	1642676459	GIOMNQCDBFSMQL-VHDUGNPCSA-N	446.584	5.229	50	1	IKGF	
CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(/C=N/NC(=O)c3ccc(F)cc3)c2c1	45498028	ATOWNVSRJPVTJX-STBIYBPSSA-N	443.522	6.089	50	1	IKGF	
BrC[C@]1(Br)C(Br)=C(c2ccccc2)c2ccccc21	59537015	WENNSAOWWLOHFN-MRXNPFEDSA-N	442.976	5.840	50	1	IKGF	
C=C(C)/C(=C\C=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]3CC[C@@]21C	152867261	INUZXSAEOANMOA-BMGWPGHDSA-N	426.685	7.124	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc3c(c2)CCC3)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587324594	RQBSQJSEJVMHDX-CDAVKZRYSA-N	436.910	5.902	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCCCl)(c1ccc(Br)cc1)CC2=O	587459062	WDJSPTCBOWNHHK-OAQYLSRUSA-N	437.761	5.987	50	1	IKGF	
CC(C)(C)c1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1NC(=O)CBr	587626045	OLVFKBQGOIZRLG-UHFFFAOYSA-N	445.201	5.836	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(CCc2ccccc2)N1	587673035	JTYCGADMIGVDET-ORAYPTAESA-N	441.182	5.345	50	1	IKGF	
Fc1cccc2c1ccn2CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	1857536752	HBCXOLWNOGSEST-UHFFFAOYSA-N	438.506	6.165	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C=C[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@]21C)OO5	2356439800	CUXYDAJPLBLWQO-ORUOVLKBSA-N	442.640	5.509	50	1	IKGF	
O=C(N/N=C/C1CCCCC1)c1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1	73157570	VZKWWCFRRLROEF-CVKSISIWSA-N	441.491	5.587	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3cccc(C#N)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587056766	RGMDTXWXYYSWME-LICLKQGHSA-N	432.314	6.213	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1cc(C(F)(F)F)ccc1Cl)O2	587382749	RTADTFATKVXKNE-KRWDZBQOSA-N	448.666	5.505	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@]1(CC2=O)c2ccccc2C(=O)c2ccc(CCl)cc21	587461143	PPMPZDVJITZFME-SANMLTNESA-N	432.903	5.537	50	1	IKGF	
O=C1C[C@@](CBr)(c2ccc(N3CCCC3)cc2)Oc2c1ccc1c2CCCC1	587497001	BFBCLZAJYZUUMB-XMMPIXPASA-N	440.381	5.421	50	1	IKGF	
CCc1ccc([C@@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587674257	VKPNCLWFOYFGDM-CWTRNNRKSA-N	441.182	5.323	50	1	IKGF	
Fc1ccc2c(ccn2CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	1857537648	IUDPVZLTUNDQOL-UHFFFAOYSA-N	438.506	6.165	50	1	IKGF	
COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C(=NNC(N)=O)C[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C	2356320065	CQCNMHGZPMKDSP-LBVCIPPRSA-N	445.648	5.259	50	1	IKGF	
C[C@H](CCCCCCCCc1ccccc1)C[C@@H](C)C[C@@]1(C)C[C@](C)(CC(=O)O)OO1	42878374	BXUWJKHPMWARGU-YWUUFRFPSA-N	432.645	7.356	50	1	IKGF	
N#CC1=C(N)Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2[C@@H]1c1ccc(Cl)cc1	1911585924	BLTBRUHABKISFB-OAQYLSRUSA-N	442.858	5.037	50	1	IKGF	
CC(C)[C@@H](C)[C@@H](C)C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356609051	ZCQZIDOFCDVBNA-LJJMNCNFSA-N	444.700	6.944	50	1	IKGF	
N#C/C(=C\c1ccccc1)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	587187026	AVLUNFWOBVXVDL-WOJGMQOQSA-N	430.305	5.969	50	1	IKGF	
CN(C(=O)CCl)[C@]1(c2ccccc2Cl)CCCc2c1nc1cccc3c1c2CC3	587209569	ROIGSKNCMZUQHI-DEOSSOPVSA-N	425.359	5.264	50	1	IKGF	
C[C@]1(c2ccc(CBr)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587320077	DPBIAHLPPHFBDR-JTHBVZDNSA-N	441.296	5.701	50	1	IKGF	
CCCC(=O)Nc1ccc([C@@]2([C@@H](C)Cl)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587460185	RXVRQGOIKAMMGU-MYYSRTQBSA-N	429.944	5.571	50	1	IKGF	
CCCCCc1ccc([C@]2(C(F)(F)F)CC(c3ccc(C)cc3)=C(C#N)C(=O)N2)cc1	1772652808	UAVKYOTVUULMOY-DEOSSOPVSA-N	426.482	5.983	50	1	IKGF	
O=C(N/N=C/c1ccc(OCc2cccc(C(F)(F)F)c2)cc1)c1ccc(O)c(Cl)c1	29126709	CEPDAGIBNQXCJC-KKMKTNMSSA-N	448.828	5.407	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(Cc2ccccc2Cl)[C@@H]1c1ccc(F)cc1	587324995	BMKVFGOATQZBCH-GGAORHGYSA-N	431.290	5.764	50	1	IKGF	
Fc1ccc([C@H](Cl)Cn2ncc3c(Nc4cccc(Br)c4)ncnc32)cc1	96272522	OMCMXLSRAOEDIG-QGZVFWFLSA-N	446.711	5.452	50	1	IKGF	
C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C/C1=N\NC(=O)c1ccncc1)C2	198960280	MOSRHJAYBXETJQ-CAXRXNNBSA-N	437.584	5.055	50	1	IKGF	
COc1cccc2c(NCc3ccccc3)nc(-n3c(/C=C/C#N)cc4ccccc43)nc12	208169834	HXVBBWKIRVPIEE-XYOKQWHBSA-N	431.499	5.731	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCl)Cc1c(F)cccc1Cl	587557380	NBUOUHMBXMUOSP-SIKLNZKXSA-N	433.262	5.367	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(CBr)ccc2F)N1	587721484	WCPGLHQQWNCSIY-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
C[C@@H](CC[C@H](C)[C@H]1C[C@@H]1C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356558835	NGJBTKPYHONYDO-JEDFEAESSA-N	442.684	6.698	50	1	IKGF	
C[C@H](Br)Cc1ccc(O)c(-c2ccc(O)c(C[C@@H](C)Br)c2)c1	70463305	KLQUPRQOUGLXHB-NWDGAFQWSA-N	428.164	5.417	50	1	IKGF	
COC(=O)c1cnc2c(SSc3cccc4cc(C(=O)OC)cnc34)cccc2c1	204765167	JLZLWBGXQZHQTA-UHFFFAOYSA-N	436.514	5.156	50	1	IKGF	
Oc1cccc([C@@H](O)c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c1	586893782	WQNWYUBXYRLWOI-CYBMUJFWSA-N	445.207	5.770	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1ccc(CC(C)C)cc1)([C@@H](C)Br)[C@@H](C2)C3=O	587413259	GGHYESLRJMSERY-OTURYTIQSA-N	429.354	5.320	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C)cc1)([C@H](Cl)c1ccc(C)cc1)CC2=O	587460626	UXKJQRXFXBMDOP-SXOMAYOGSA-N	434.963	6.802	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)cc(CBr)c1	587570106	KGZGCYFUBSOPOJ-WIYYLYMNSA-N	429.241	5.129	50	1	IKGF	
Cc1ncc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c(C)c1Br	586978760	GHGPFDYBKKEENL-UHFFFAOYSA-N	428.224	6.662	50	1	IKGF	
COc1cccc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c12	587053928	AXJSSUREFHNRCV-LFIBNONCSA-N	437.330	6.350	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n([C@@H](C)c4ccccc4)c1C)[C@@H](C2)C3=O	587417342	LPFLSPLEBCBBNY-YZKRRQQXSA-N	435.951	5.605	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)([C@H]2Cc3ccccc32)N1	587673650	OXXRWFQRJQDUSV-XNPNBVRTSA-N	439.166	5.053	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(C)C1(C)C	587674484	XBYHUOKKJXHBKR-MTGNXQINSA-N	445.214	5.537	50	1	IKGF	
C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@]5(OO)CC[C@]4(C)[C@H]3CC[C@@]21C	42888254	WSVAJLWNDHCMEJ-SHQXCJHDSA-N	444.700	7.679	50	1	IKGF	
Cc1ccc(/C=C(\C#N)c2nc3cccc(C(=O)Nc4ccc(C(F)(F)F)cc4)c3[nH]2)cc1	587188916	YJYYAOQDJAUWAB-GHRIWEEISA-N	446.432	6.207	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1C[C@H]1CCCO1	587499897	WNHVZUSGDRVQGY-CLOONOSVSA-N	427.972	5.262	50	1	IKGF	
O=C1C[C@@](CCl)(c2ncc(Cl)cc2Br)Oc2c1ccc1c2CCCC1	587505713	VIECPLQCQBIIBX-LJQANCHMSA-N	441.152	5.476	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(CBr)cc1F	587559683	YWOSRINNFAEULJ-WIYYLYMNSA-N	429.241	5.129	50	1	IKGF	
COc1cccc2cc3c(nc12)[C@@](CCl)(c1cc(C)n(-c2ccccc2C)c1C)NCC3	963056989	ODWCIOZJTMJVNS-HHHXNRCGSA-N	445.994	5.587	50	1	IKGF	
C=C1[C@H]2CC=C3[C@H](CC[C@]4(C)[C@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@]34OO)[C@]2(C)CC[C@H]1O	2356803539	XFGFTHAGNDOXJI-YRLULBADSA-N	444.700	7.413	50	1	IKGF	
CC(=NCCSSCCN=C(C)C1=C(O)C[C@@H]2[C@@H]1C2(C)C)C1=C(O)C[C@@H]2[C@@H]1C2(C)C	2356868600	XDQWOAYFSJBOSW-DJDZNOHASA-N	448.698	6.266	50	1	IKGF	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2ccccc2Nc2cccc(C(F)(F)F)c2)C1	98084115	WTPQXGGCSJGDAW-VKHFSYIUSA-N	427.470	6.467	50	1	IKGF	
C[C@@H](c1ccc(CBr)cc1)c1nc2cc(Cl)cc(Br)c2[nH]1	586973721	NEAXOMYNTDLGNY-VIFPVBQESA-N	428.555	6.026	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(OC)cc1OC)([C@H](C)Br)CC2=O	587455598	DMFJXGKNXZXKGS-XMHCIUCPSA-N	449.341	5.006	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2F)([C@@H](C)Br)N1	587731359	ZCQCQTLOSIDUHB-PJYBLOJUSA-N	445.145	5.289	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSC#N)(c2ccc3ccccc3c2)N1	587848726	XRCMOYJBMUEPAB-PEBXRYMYSA-N	441.369	5.733	50	1	IKGF	
CCCCCC/C=C/C(=O)CCSSCCC(=O)C[C@H](CCCCCC)SC	653861834	VZTYCWVDBHNTNB-KHMHUBCMSA-N	446.788	7.905	50	1	IKGF	
CC1=C2[C@@H]3C=CC[C@@H](C(C)C)[C@@]3(CBr)CC[C@]2(C)[C@@H](Br)CC1	140436611	CZKXKBOZYSPRSB-CAVMOMJPSA-N	430.268	6.890	50	1	IKGF	
COc1cccc(-c2cc(-c3c(C)[nH]c(C(=O)CCl)c3C)nc3c2oc2ccccc23)c1	587357054	DTGSBCQTPBLHHG-UHFFFAOYSA-N	444.918	6.690	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(CC(C)C)cc1)([C@H](C)Br)CC2=O	587455921	HSNSUQYRUMGOSK-FYSMJZIKSA-N	445.397	6.187	50	1	IKGF	
CCc1c([C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)[nH]c(C)c1C(C)=O	587684882	MRSVFMNJJYIPNM-FVINQWEUSA-N	441.772	5.006	50	1	IKGF	
CCc1cccc2c([C@]3(CCl)N[C@@H](C)Cc4ccc(F)c(Br)c43)c[nH]c12	587686783	XLDLKDGBMJBXGF-QKVFXAPYSA-N	435.768	5.649	50	1	IKGF	
O=C1[C@H](Cl)[C@H](c2cccc(Cl)c2Cl)N1Nc1ccnc2cc(Cl)ccc12	1772653976	MTBYBYZHNYDVRH-SJORKVTESA-N	427.118	5.713	50	1	IKGF	
C=C(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356350190	WRFNXVHFZSBHOY-UZDXPJFNSA-N	428.657	6.618	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	255210938	FWPYIYVSYQRISA-VSOQSBGASA-N	426.641	6.394	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(Cc3ccc(-c4ccccc4Cl)cc3)[nH]c2c1	587062205	FWHIJZULXBLBAJ-UHFFFAOYSA-N	444.856	8.132	50	1	IKGF	
Cc1cc([C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)n1C1CC1	587689164	QIMKHAOSHKJVNC-PRWKNARSSA-N	425.773	5.358	50	1	IKGF	
CC(C)OC(=O)c1cnc2c(cnn2C[C@@H](Cl)c2ccccc2)c1NCc1ccccc1	13675511	NNKDBZVVMRFHBA-JOCHJYFZSA-N	448.954	5.589	50	1	IKGF	
Fc1ccc(/C=C(\c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c2cccs2)cc1	587163506	KJZQVUZYYXQWQL-GDNBJRDFSA-N	446.441	8.010	50	1	IKGF	
Fc1cccc2c1[C@@](CBr)(c1cc(Cl)c(F)c(Cl)c1)N1CCC[C@@H]1C2	963095737	DOZMXXQYCXQDRZ-BFUOFWGJSA-N	447.150	5.931	50	1	IKGF	
C#CCCCCCCCC[C@@H]1C[C@@H](C[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1	2356337912	HLXIGBXKGOXTIE-BDTNDASRSA-N	440.773	6.134	50	1	IKGF	
C[C@@H](c1ccc(CBr)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1	586974654	YCHZKEQULXZGFE-QMMMGPOBSA-N	429.543	5.421	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(c2ncc(Cl)cc2F)[C@H]1c1ccc(F)cc1	587340460	XYQLKSJCDOCHFY-GHTZIAJQSA-N	436.241	5.212	50	1	IKGF	
COc1cc(C)c(Cl)cc1[C@@]1(CBr)CC(=O)c2ccc3c(c2O1)CCCC3	587499428	NAJCSYHLXGYFLW-QFIPXVFZSA-N	449.772	5.791	50	1	IKGF	
CC[C@H](Br)[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587670526	LEOIIURKSURVTQ-HQOQDVMHSA-N	441.182	5.540	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCCCCl)cc2O)N1	587686578	VWNZRFGCTZROMS-ODXCJYRJSA-N	442.756	5.099	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(CCl)cc2)N1	587687250	ZLMQXMQXMMVDPW-CMJOXMDJSA-N	444.775	6.153	50	1	IKGF	
C[C@]1(c2ccc(O)c(CCCl)c2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963830919	DXBRAOHXSZWABJ-HHHXNRCGSA-N	446.978	5.643	50	1	IKGF	
COc1ccc(CNc2nc(SC)nc3c2cnn3C[C@H](Cl)c2ccccc2)cc1	43065390	MDRRJZBAXQKICB-IBGZPJMESA-N	439.972	5.149	50	1	IKGF	
FC(F)(F)c1nc2ccncc2cc1-c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587116132	PHCDIRHXNNYEBQ-UHFFFAOYSA-N	440.319	6.849	50	1	IKGF	
COc1cc2c3c(c1)O[C@]([C@@H](C)Br)(C14CC5CC(CC(C5)C1)C4)[C@@H](C2)C3=O	587412859	DCBMNEQGWRZJLH-SNHAEGILSA-N	431.370	5.181	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1C	587672098	CWGAYSXOQLMHLY-DJJJIMSYSA-N	441.182	5.378	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc(-c3ccccc3)cc2)N1	587685829	RRKRQSMFXWXAQW-IQMFZBJNSA-N	444.775	6.272	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2cccc(F)c2F)N1	587726735	ZJLKNARFAOEVNL-VVVCHXIZSA-N	449.108	5.039	50	1	IKGF	
CC(C)CCC[C@H](C)[C@@H]1C[C@]2(O)OO[C@@H]3C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]4CC[C@]1(C)C2=C43	2356393790	SUXPHGAHEBRLGY-PLRZVQAESA-N	432.645	5.772	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356578542	VXOZCESVZIRHCJ-JMDHTSMZSA-N	428.657	6.474	50	1	IKGF	
CCOC(=O)NN=C(C)C1=CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	2356618849	LOLLQHCJUIEECY-OGWRVDIESA-N	444.616	5.619	50	1	IKGF	
C[C@](Cl)(/C=C/[C@H](Br)[C@](C)(Cl)/C=C/Br)CBr	86000631	GLSFBAAWNMTDGV-ULZRVHDFSA-N	443.832	5.605	50	1	IKGF	biogenic,in-vitro
Cc1[nH]c(C(=O)CCl)c(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587325919	HWOPRUJUGKWDHZ-ZJSXRUAMSA-N	441.886	5.172	50	1	IKGF	
COc1ccc([C@]2([C@@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587499373	MLBSNTUWZKGUPJ-MCMMXHMISA-N	449.772	5.872	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2([C@H](C)Cl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587544847	PCWMWGBAEJXSDY-PFTWBPNJSA-N	439.895	5.024	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(CBr)c1F	587566777	BBJLIEXWCIVQHY-UWJYYQICSA-N	429.241	5.129	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2cc(F)ccc2F)N1	587721433	VLCWOPXXVDDBKZ-XLFHBGCDSA-N	449.108	5.039	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccc(F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587734131	SVZZPZMGYVBNEC-DDBGAENHSA-N	445.145	5.289	50	1	IKGF	
Cc1cc([C@]2([C@@H](C)Cl)NC[C@H]3CC(=O)N(C)c4cccc2c43)c(C)n1-c1ccccc1	963021565	GMGWPEPHNNBIAN-LJKQEARRSA-N	433.983	5.018	50	1	IKGF	
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)[C@H]2c2cccnc2)C1=O	1857773248	WCWCNJSCEFGQPO-HXUWFJFHSA-N	449.551	5.028	50	1	IKGF	
C[C@](Cl)(C=CBr)[C@@H](Cl)C=CC(=CCl)[C@@H](Cl)Br	2356316789	PERWYURFZFYUDN-AEJSXWLSSA-N	431.810	6.139	50	1	IKGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@]12C	2356734479	RMOSHOXMAZYZOK-RXRVSTAYSA-N	438.696	7.434	50	1	IKGF	
CCO/C(O)=C1\C(CSc2ccncc2)=NC(C)=C(C#N)[C@@H]1c1ccccc1Cl	34802429	RTQQPYDLUOGUHH-VSRNGQBXSA-N	425.941	5.669	50	1	IKGF	
C=C(c1ccc(C2CCCCC2)cc1)[C@@H]1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1	44202007	PPKIMSRXQWFRHP-PVCWFJFTSA-N	440.580	6.244	50	1	IKGF	
C=C1CC[C@H](Br)[C@@]2(C)CC[C@]3(CBr)[C@H](C(C)C)CC=C[C@H]3[C@H]12	140437099	JPGSMUHJJKJPRB-SIRBJWHBSA-N	430.268	6.746	50	1	IKGF	
CC(=O)CCCCCCCCCCCC[C@H]1CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)N1	197477170	UOWPWXFFEDRGOE-DSNGMDLFSA-N	439.801	7.788	50	1	IKGF	biogenic,in-vitro
Cc1cc([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)c(F)cc1Cl	587509116	XBHWSJZADNGZAQ-OAQYLSRUSA-N	437.736	5.922	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(CBr)cc2F)N1	587726616	YKKBTPSZMUNREM-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
C=C(C)[C@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=C[C@@]4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356589652	MUKFLVKMTBSLHF-NMYCVXLWSA-N	444.700	7.413	50	1	IKGF	
C=Cc1ccc(-c2nc3c(Br)cc(S(F)(F)(F)(F)F)cc3[nH]2)cc1	586882246	XOGGKMJXDFUXSK-UHFFFAOYSA-N	425.220	7.293	50	1	IKGF	
O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc2nc(CCCCBr)[nH]c12	586972622	XVBLJEKAUDMSHD-UHFFFAOYSA-N	440.263	5.552	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(Cc3ccccc3)c1C)CC2=O	587462421	ZFLUPCVAIAZHJW-SANMLTNESA-N	437.967	5.911	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(CCBr)cc2)N1	587673066	JUSQNIZPEMBCBM-HXPMCKFVSA-N	441.182	5.323	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(Cc2c(F)cccc2Cl)N1	587720486	NDNPBEHEEQBUSI-MGNBDDOMSA-N	435.139	5.592	50	1	IKGF	
Cc1cc([C@]2([C@H](C)Cl)NC[C@H]3CC(=O)N(C)c4cccc2c43)c(C)n1-c1ccccc1	963021560	GMGWPEPHNNBIAN-GNBJCERTSA-N	433.983	5.018	50	1	IKGF	
CC(=C[C@H](O)[C@@H]1C(=C(C)C)CC[C@H](C)C1=C(C)C)[C@@H]1CC[C@](C)(O)[C@@H](Br)C1	2356406836	HXOBWQGYMOGXLM-NNKOIVBLSA-N	439.478	6.327	50	1	IKGF	
C[C@H](Br)C(=O)Nc1cccc(C(=O)Nc2ccc3[nH]c4ccccc4c3c2)c1	28954616	XMKMVORRZFNMQB-ZDUSSCGKSA-N	436.309	5.295	50	1	IKGF	
O=C(NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1cc2ccccc2cc1O	68582146	CJUDPJQJROBVKV-UHFFFAOYSA-N	435.310	6.035	50	1	IKGF	biogenic
C[C@@H]1CC[C@@H]2[C@@H](C)[C@@H](OCC3C4CC5CC(C4)CC3C5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]32OO4	195240715	VRRNVNONUMWOLO-SUVDYBEUSA-N	432.601	5.283	50	1	IKGF	
C[C@H](Cl)C(=O)Oc1ccc([C@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497669	KGWQLGFIUTWQSM-DAOMAXFVSA-N	447.358	5.586	50	1	IKGF	
C[C@@H](Br)[C@@]1(c2c(F)cc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587503332	GJFVZEHRNNTJSD-WSVYEEACSA-N	439.271	5.627	50	1	IKGF	
C=C[C@](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)(OO)C(C)C	2356619745	SICXMLBXUWOBEI-USUMJRMGSA-N	442.684	7.621	50	1	IKGF	
CCCn1c(C)cc(/C=C(\C#N)c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)c1C	20677758	JOMDNLDZPPXYNO-XDHOZWIPSA-N	440.594	5.074	50	1	IKGF	
O=C(NCCCl)NCCCN1c2ccc(Cl)cc2Sc2cc3ccccc3nc21	96905900	DMIVBVWWYNOAGA-UHFFFAOYSA-N	447.391	5.419	50	1	IKGF	
CN1CCc2c(Br)cccc2[C@@]1(CCCl)c1ccc(Cl)c(Cl)c1	963289437	NCFHBJXJKSNESM-GOSISDBHSA-N	433.604	6.116	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(NC(=O)C(C)(C)CCl)c1)CC2=O	587462159	WQPGNRTVYLWTRV-XMMPIXPASA-N	429.944	5.429	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1cc(F)ccc1F)([C@@H](C)Br)CC2=O	587465428	DQLKNNJNHOXMID-BIBXISHDSA-N	425.269	5.267	50	1	IKGF	
Cc1ccc([C@@]2([C@@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587497042	BPWDIVASIGTNEG-PEBXRYMYSA-N	433.773	6.171	50	1	IKGF	
C[C@@]1([C@H](Br)Cc2ccc(F)cc2F)NCCc2c(Cl)cc(Cl)cc21	963112962	UEASUDGUZMLPLR-QZTJIDSGSA-N	435.139	5.639	50	1	IKGF	
Cc1ccc(/N=N/C(=O)NNc2ccc(C)cc2Br)c(Br)c1	17920298	VJHPYEBEVMZZJT-XUTLUUPISA-N	426.112	5.649	50	1	IKGF	
CC1=C(C/C=N/NC(=O)CCCCCCC(=O)Nc2ccccc2O)C(C)(C)CCC1	95809755	TXPGRGJDCCCQPB-NLRVBDNBSA-N	427.589	5.690	50	1	IKGF	
O=C1C[C@](c2ccccc2)(c2cccc(CBr)c2)Oc2c1ccc1c2CCCC1	587497093	BVUJELCYZQRGIQ-SANMLTNESA-N	447.372	6.369	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(N=C=O)cc2)N1	587742676	SVAULXXSOIFHSH-CMJOXMDJSA-N	437.312	5.382	50	1	IKGF	
C/C(C=O)=C\CC[C@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C	35849670	RHNFCIPJKSUUES-XYJOMJKUSA-N	436.680	7.642	50	1	IKGF	
FC1(F)CO[P@@]2(Cl)=NP(Cl)(Cl)=N[P@@](Cl)(=N2)OCC1(F)F	84616519	XLPRFGMIUKONIK-PMACEKPBSA-N	436.821	7.111	50	1	IKGF	
O=C(NCCCl)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2	95594667	WKURIONRUHNBST-UHFFFAOYSA-N	440.877	5.007	50	1	IKGF	
Cc1ccc2c3c(cc(-c4ccc(NC(=O)[C@@H](C)Cl)cc4)nc13)-c1ccccc1C2=O	586993820	QKBRBYQRZMXEMW-OAHLLOKOSA-N	426.903	5.987	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(OC)cc1OC)([C@@H](C)Br)CC2=O	587455595	DMFJXGKNXZXKGS-DMZKTXOQSA-N	449.341	5.006	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(CCc2ccccc2)N1	587672134	CYBHWDJEZXMXRG-YJYMSZOUSA-N	441.182	5.345	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(C(Cl)Cl)N1	587689130	PUTQDIRAGDJCMR-HUTHGQBESA-N	437.567	5.823	50	1	IKGF	
COc1ccc(Cl)cc1C#CCc1ccc(-c2ccc(CBr)cc2)cc1	587898546	MMLRTOJGSRJWRB-UHFFFAOYSA-N	425.753	6.505	50	1	IKGF	
CC(C)=CCCC(C=O)=CCCC(C)=CCCC(C)=CCc1cc(C(=O)O)cc(O)c1O	2356650823	SBDYVFMWPOTKPV-UHFFFAOYSA-N	440.580	6.663	50	1	IKGF	
COC(=CC(=O)N(C)[C@H](C[C@H](C)CCl)c1nccs1)C[C@H](C)C(Cl)Cl	2356786532	AVMMIEHCXHHKLE-SGMGOOAPSA-N	427.825	5.268	50	1	IKGF	
C=C[C@](C)(CC[C@]1(O)[C@H](C)CC[C@@H]2C(C)(C)[C@H](Br)CC[C@@]21C)OC(C)=O	2356805558	ZWBNVZYTOHWHQF-RFXJPUKYSA-N	429.439	5.641	50	1	IKGF	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1cn(CCCCC[C@H]3CCSS3)nn1)O2	45387481	ZEDKBOBHQDEJEE-MBSDFSHPSA-N	447.670	5.863	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)OO4	255274307	VXOZCESVZIRHCJ-PDNIRYNRSA-N	428.657	6.474	50	1	IKGF	
O=[N+]([O-])c1ccc(S(=O)(=O)Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1	586919895	IYWWKHMXUCVUSW-UHFFFAOYSA-N	443.375	5.102	50	1	IKGF	
CCOc1ccc(-c2cc(-c3cccc(OC)c3)c3oc4ccccc4c3n2)cc1CCl	587357363	HLOLONVTXUHQJV-UHFFFAOYSA-N	443.930	7.461	50	1	IKGF	
COc1cccc(-c2c3c(nc4c2oc2ccccc24)[C@@H](Cl)CCCCCCCCC3)c1	587360033	KDIQDXUEQPKGGX-QHCPKHFHSA-N	448.006	8.613	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(F)cc1Cl)CC2=O	587468556	WBJQFQBVODZUFF-LJQANCHMSA-N	427.697	5.393	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(C2CCCCCC2)N1	587674730	ZUNVRBOZGVMJFH-KZULUSFZSA-N	433.203	5.683	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(S(F)(F)(F)(F)F)cc2)N1	587738160	KPTSECSGPJNGDH-JDNHERCYSA-N	446.254	6.869	50	1	IKGF	
O=C(N/N=C/c1cccc(OCc2ccc(F)cc2)c1)c1cc2c(cn1)[nH]c1ccccc12	1857643740	FYFGXGNUGHUZRG-IPPBACCNSA-N	438.462	5.198	50	1	IKGF	
COC(=O)C[C@@]1(C)C[C@@](C)(C[C@@H](C)CCCC/C=C/CC/C=C\c2ccccc2)OO1	44430830	WRRKXRPXPWHLPK-KUEYOEAFSA-N	428.613	7.055	50	1	IKGF	
O=C(CCl)N(/N=N/c1ccc([N+](=O)[O-])cc1Cl)c1ccc([N+](=O)[O-])cc1Cl	72176455	DVVKLHOVISSLMS-VHEBQXMUSA-N	432.607	5.081	50	1	IKGF	
C/C(C=O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C	100888829	TUSQPOXZYYVVMH-WMRQXDNJSA-N	448.647	6.904	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCCl)(c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1	587326028	JGOHUEOFKGVFCZ-JTHBVZDNSA-N	431.290	6.068	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCBr)c1ccc(F)cc1	587573017	UPMYRZMLNLCMCV-UGKGYDQZSA-N	443.268	5.173	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2([C@H](C)Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)c1C	587686743	DOMXTTPSGBOGHO-OUWCAGMASA-N	441.772	5.141	50	1	IKGF	
O=C(N/N=C\c1cn(Cc2ccc(Cl)cc2)c2cc(F)ccc12)c1c[nH]c2ccccc12	73240485	NMFWMKRTCSTONK-ULPWCQAASA-N	444.897	5.727	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(-c4ccc(F)cc4)c1C)[C@@H](C2)C3=O	587427433	HNBAXGVGWOYBSS-RDPSFJRHSA-N	425.887	5.124	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2F)([C@@H](C)Br)N1	587725359	CSOCCHLKTROHLJ-YRUZYCQGSA-N	445.145	5.289	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(CCl)c1cc(C)n(-c2ccc3c(c2)CCC3)c1C	963243013	QYHXTFULNBGNOV-ACSYHNTCSA-N	447.066	6.722	50	1	IKGF	
O=C(N/N=C/c1cccc(OCc2ccccc2F)c1)c1cc2c(cn1)[nH]c1ccccc12	1857744624	PHCJFLFBDFNGOP-IPPBACCNSA-N	438.462	5.198	50	1	IKGF	
Nc1cc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)ccc1F	587139443	JLABBUOFVJTEKA-UHFFFAOYSA-N	432.187	6.371	50	1	IKGF	
COc1ccc(-c2nnc(-c3ccc4nc(/C(C#N)=C\c5ccc(C)cc5)[nH]c4c3)o2)cc1	587188792	WTHYNUSMZLKYDD-MOSHPQCFSA-N	433.471	5.661	50	1	IKGF	
CCc1cccc2c([C@@]3([C@@H](Cl)c4ccccc4)CC(=O)c4cc(C)cc(N)c4O3)c[nH]c12	587374309	VXPZXSRJNCHLFZ-RRPNLBNLSA-N	444.962	6.462	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCCCCCCCC[C@@H]2Cl	587547520	LVAPNEKCAGXGJG-HWBMXIPRSA-N	428.956	6.615	50	1	IKGF	
COc1ccc(C2(c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)CC3(CCC3)C2)cc1	587934436	ADYMGWRZCKINMW-UHFFFAOYSA-N	444.469	7.479	50	1	IKGF	
CC[C@@](C)(c1ccc(O)cc1)[C@H](CCCCI)c1ccc(O)cc1	29332386	NOMKVUJRUQVEHE-RTWAWAEBSA-N	438.349	6.155	50	1	IKGF	
COc1ccc([C@@H]2CC3=NC(C)=C(C#N)[C@H](c4ccc(Br)cc4)C3=C(O)C2)cc1	103995534	JNELOFWAFFHZGE-HXOBKFHXSA-N	449.348	6.183	50	1	IKGF	
CC(C)[C@]1(Cl)CC[C@@H]2[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3C[C@@H](Cl)[C@@]2(Cl)[C@@H]1Cl	195462574	CUPOGARAUNRNNM-LNBFURQASA-N	444.270	6.523	50	1	IKGF	
CC[C@H](C)c1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587325074	BXBJWGNEEGZSGZ-SJZLBXHKSA-N	438.926	6.538	50	1	IKGF	
O=C1c2ccccc2[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccc(CCl)cc21	587499455	TUZUOVVTMFYRFB-MHZLTWQESA-N	428.915	5.758	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc(C(C)(C)C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587689491	TVVNSDORAZESQU-QLEMLULZSA-N	438.812	6.291	50	1	IKGF	
CCCCCCCC/C=C\CCCCCCCCOC(=O)N(CCCl)CCCl	42765029	SSZDCPDHPYHKBS-KTKRTIGZSA-N	436.508	7.940	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3csc(-c4ncccc4Cl)n3)[nH]c2c1	587017602	NMIAXLFSTNPBNK-UHFFFAOYSA-N	438.834	7.059	50	1	IKGF	
Cc1cccc2[nH]cc([C@@]3(CCl)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c12	587329573	YNDSBNRAUDRDFG-ILBGXUMGSA-N	435.882	5.814	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1c(F)ccc(Cl)c1Cl)O2	587380512	AHEHZTFZPCTQLO-KRWDZBQOSA-N	433.104	5.279	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(-c3nccs3)c1C)CC2=O	587495935	QOSANCARHWVLOR-JOCHJYFZSA-N	430.957	5.308	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(S(F)(F)(F)(F)F)c2)N1	587739103	UGXWUCYQRQUJDY-ABKXIKBNSA-N	446.254	6.869	50	1	IKGF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@]2(CCCCCCCl)c1ccc(F)c(Cl)c1	963095936	DJZWQXWJCFEVSN-GBXCKJPGSA-N	438.389	7.072	50	1	IKGF	
C=C[C@](CC[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C)(OO)C(C)C	2356450289	NQZFCGVSKVDIOM-NDVBEGIOSA-N	438.652	7.461	50	1	IKGF	
N#CC1=C(N2C(=O)CCC2=O)Oc2c(ccc3ccccc23)[C@@H]1c1ccc(F)c(Cl)c1	40461347	MIQHGVUSMOFJAI-QFIPXVFZSA-N	432.838	5.041	50	1	IKGF	
FS(F)(F)(F)(F)c1cc(Br)c2[nH]c(-c3occ4c3CCC4)nc2c1	586905343	LQCRJUDOUYNBCL-UHFFFAOYSA-N	429.208	6.732	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@]2(C[C@@H](Br)c3ccccc32)[C@H]1c1ccc(F)cc1	587324529	QYOXTXYVYVYBSE-NWSQWKLXSA-N	439.280	5.625	50	1	IKGF	
Cc1cccc([C@]2([C@@H](C)Br)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587670646	MGUCLEWTHXXKOL-QUJCMNEKSA-N	441.182	5.458	50	1	IKGF	
CCOP(=O)(OCC)[C@]1(C(F)(F)F)C=C(C)N(c2ccc(Cl)cc2)C(N)=C1C#N	103951039	QFCLQJFYIGJKKO-QGZVFWFLSA-N	449.797	5.325	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2cccc(C(F)(F)F)c2)N1	587714390	PULYJVNPNYYHIK-DYZYQPBXSA-N	436.674	5.624	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCCCCCCCCCO)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	84733721	CFMATDDAXWXMSB-HSLKOAHSSA-N	440.621	5.324	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587328213	UDMBIZHPTXRLHG-QPPBQGQZSA-N	441.886	5.172	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(c2c[nH]c3cc(F)ccc23)[C@H]1c1ccc(F)cc1	587334187	LQOGCNDMSYDSAT-LADGPHEKSA-N	439.845	5.645	50	1	IKGF	
Oc1ccc(OCc2ccccc2)cc1-c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587782185	HPFWSZWYJRLDPB-UHFFFAOYSA-N	442.409	7.172	50	1	IKGF	
COc1ccc(Cl)cc1C#CCc1cc(CBr)cc(CBr)c1	587898587	NJHPROZTHCHBPY-UHFFFAOYSA-N	442.578	5.733	50	1	IKGF	
Cc1c(F)ccc2c1[C@@H](c1cc(S(F)(F)(F)(F)F)ccc1Br)NCC2	962375460	NNRCHNXUDQSKKC-MRXNPFEDSA-N	446.254	6.789	50	1	IKGF	
CC(C=O)=C(C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@H](C)[C@H]1CC3	2356574908	STFSHYVJFWAGBH-LNMUHRFQSA-N	438.652	6.655	50	1	IKGF	
Cc1cc(C)c(C(=O)N(NC(=O)c2ccc3c(c2Cl)CCCO3)C(C)(C)C)c(C)c1	29037247	VVRJZYATRXPBRB-UHFFFAOYSA-N	428.960	5.176	50	1	IKGF	
COCCOCO[C@@H](CCCCO)c1cc(C)c(O[Si](C)(C)C(C)(C)C)c(C)c1	195478767	ZKFUWBVSEYSRCR-NRFANRHFSA-N	426.670	5.528	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3c(Cl)ccnc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587056130	NTNDZMHFLXPYID-NTEUORMPSA-N	442.737	6.390	50	1	IKGF	
FC(F)(F)Sc1ccc(/C=C/c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1	587123241	CHJSSHWAJCSITQ-FPYGCLRLSA-N	446.388	8.003	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1cc(Cl)sc1Cl	587614927	VUYKBZXQCNHURU-KXBFYZLASA-N	441.719	5.856	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCCCCl)cc2O)N1	587686598	VYBXYPNYZXZNCE-FKIZINRSSA-N	442.756	5.099	50	1	IKGF	
COc1ccc(-c2nc(C(=O)N/N=C/C3CCCCC3)cc3c2[nH]c2ccccc23)cc1	73165152	QXKFQCNXCCAUFM-JVWAILMASA-N	426.520	5.688	50	1	IKGF	
CC(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)Oc1ccc([N+](=O)[O-])cc1	136663828	BQLTUQYMBOALHS-OQUNMALSSA-N	437.536	5.825	50	1	IKGF	
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)OO4)C(C)C	255198777	BGMWRNYOBDTZKI-WNYOZHLZSA-N	442.684	7.008	50	1	IKGF	
CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586963659	PYDZYNYRIAWKLW-GFCCVEGCSA-N	426.436	6.268	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331229	IWYAWXORNJOWJL-NGXBIBBESA-N	432.825	5.691	50	1	IKGF	
Fc1cc(S(F)(F)(F)(F)F)ccc1[C@H]1NCCc2cc(-c3ccccc3)ccc21	962661953	BFQULJYQNORKMZ-NRFANRHFSA-N	429.429	7.385	50	1	IKGF	
C[C@H](CC(=O)[C@H](C)[C@@H](C[C@@H](C)C(Cl)(Cl)Cl)c1nccs1)C(Cl)Cl	2356838662	MBWGOYRKXGFVAL-GWOFURMSSA-N	439.663	6.658	50	1	IKGF	
O=C(N/N=C/c1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)c1ccc(O)c(Cl)c1	29126707	CBPKVJDRTVQMHJ-KKMKTNMSSA-N	448.828	5.407	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@@]21C)OO4	255210936	FWPYIYVSYQRISA-QLPBIYRISA-N	426.641	6.394	50	1	IKGF	
Cc1cccc([C@]2([C@H](C)Br)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587670643	MGUCLEWTHXXKOL-JMERFSKESA-N	441.182	5.458	50	1	IKGF	
[C-]#[N+][C@H](c1ccc(C#Cc2cc(Cl)ccc2OC)cc1)S(=O)(=O)c1ccc(C)cc1	587917916	WEJKBFBMEAULLZ-DEOSSOPVSA-N	435.932	5.449	50	1	IKGF	
O=C1[C@H](Cl)[C@@H](c2ccc(Cl)c(Cl)c2)N1Nc1ccnc2cc(Cl)ccc12	1772656700	QJNWRXVSAATHEP-IAGOWNOFSA-N	427.118	5.713	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc(Br)cc2)N1	587684449	WSGXGIFEDAHXTQ-QGHHPUGFSA-N	447.573	5.367	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1	2356397546	DFTUPAXJLNIGJB-WWDWLDGVSA-N	448.647	6.904	50	1	IKGF	
C/C(=N/NC(=O)Nc1nnc(COc2ccc3ccccc3c2)o1)c1ccc(Cl)cc1	53276625	MTRKZDXLAYQDDQ-QFEZKATASA-N	435.871	5.001	50	1	IKGF	
N#CC1=C(N)C2(C(=O)c3ccccc3C2=O)[C@@H](c2ccc(Cl)cc2)[C@@H]2CCCCC=C12	169348513	DIQRGEDYIHWAPJ-GCJKJVERSA-N	428.919	5.356	50	1	IKGF	
C#CCC1(c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)CCCCC1	586877723	LUZCEHMZCFIYIT-UHFFFAOYSA-N	443.279	7.208	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1ccc(C3CCCCC3)cc1)O2	587376623	XQXYJEIVDZBZGI-QHCPKHFHSA-N	428.370	5.881	50	1	IKGF	
CSc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587378913	WUOHGQLDILCVIR-FYYLOGMGSA-N	428.912	5.746	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccccc2Cl)N1	587673763	PTOSLJOIIXKVBN-BMLIUANNSA-N	447.573	5.414	50	1	IKGF	
CN(C)c1cccc([C@]2(CBr)c3ccsc3CCN2Cc2ccco2)c1	962720195	ZEEXMOCESBUMGZ-OAQYLSRUSA-N	431.399	5.104	50	1	IKGF	
Fc1cccc2c1[C@H](c1cc(S(F)(F)(F)(F)F)ccc1Cl)N1CCC[C@H]1C2	963111500	OKARVFSIUGFIAP-SGTLLEGYSA-N	427.841	7.246	50	1	IKGF	
C[C@H](Cl)C[C@H](Cl)[C@]1(c2ccccc2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963196632	QRVSNEBDFCTMLF-JYIOINSGSA-N	449.425	6.678	50	1	IKGF	
C=CCCC=CC=CCCCCCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@H](CC(=O)O)OO2)O1	2356639084	CXCMJRMPCNJUNT-VPBXCIAMSA-N	434.617	6.687	50	1	IKGF	
N#C[C@@H](O)c1cncc(-c2sccc2-c2cc(Cl)ccc2OCc2ccccc2)c1	36190245	SXDFNJNZJPSKSR-JOCHJYFZSA-N	432.932	6.266	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)cc(CBr)c2)N1	587735572	XVGBIFQMONUGNO-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
C=C(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356704906	MSFASZXZLNRTBR-BQNMHKNFSA-N	426.641	6.394	50	1	IKGF	
COc1nccc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c12	587054580	GOLFGOCTEITHEW-GDNBJRDFSA-N	438.318	5.745	50	1	IKGF	
C[C@H](Br)[C@@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587375780	OALRRUZESHCFJI-DKIOLRDMSA-N	447.325	5.631	50	1	IKGF	
Cc1cc([C@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1Cc1ccco1	587498124	MAAASWFBZUFKQL-WXTAPIANSA-N	437.967	6.113	50	1	IKGF	
CC(=O)Oc1ccccc1[C@@]1(CCCCCl)NCCc2c(Cl)cc(Cl)cc21	963120491	IPQSUUDUAMJIFG-OAQYLSRUSA-N	426.771	5.717	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(CBr)c1ccc(C(F)(F)F)cc1	963229234	NLJKVGZKYATBDP-YWZLYKJASA-N	426.320	6.001	50	1	IKGF	
C[C@]1(c2ccc(Br)cc2)CC(c2ccc(Br)cc2)=CC(N)=C1C#N	40614187	GMUGAFMLOCCOHL-HXUWFJFHSA-N	444.170	5.693	50	1	IKGF	
C[C@]1(CC(=O)NCc2ccccc2Sc2ccccc2CO)CC2(CCCCC2)OO1	49670109	XHQRQWJOOLSDNW-DEOSSOPVSA-N	441.593	5.150	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1ccc(NC(=O)CC(C)C)cc1)CC2=O	587462022	VVEMHIVZFRICCL-XMMPIXPASA-N	429.944	5.429	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(Oc2ccc(NC(=O)CCl)cn2)cc1	587907091	DQUTZSFSLGMHFU-UHFFFAOYSA-N	427.287	5.113	50	1	IKGF	
CC[Si](CC)(CC)O[C@@H](SS[C@@H](O[Si](CC)(CC)CC)C(C)C)C(C)C	1911584147	MMDRDCYXMDXNBQ-BGYRXZFFSA-N	438.892	8.376	50	1	IKGF	
C[P@@](=O)(Nc1ccc(NP(=O)(c2ccccc2)c2ccccc2)cc1)c1ccccc1	68600941	LTGDHKLJXXFJKV-PMERELPUSA-N	446.427	5.673	50	1	IKGF	biogenic
CCCc1c(O)ccc2c1O[C@H](c1coc3c(CCl)cc(Cl)cc3c1=O)CC2=O	587461948	VGLGRXQJOYXVPU-IBGZPJMESA-N	433.287	5.550	50	1	IKGF	
COc1ccc2[nH]c(C)c([C@@]3(CCl)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1	587541611	CLXJBTTWIJLHIK-WIOPSUGQSA-N	449.890	5.286	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCCCl)c1ccc(Cl)s1	587610008	BBVXQYKAYZLKJD-RXVVDRJESA-N	435.328	5.983	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@H](Br)[C@H]1CC[C@@]2(C)C1(C)C	587686661	XBYHUOKKJXHBKR-DWVCAVKESA-N	445.214	5.537	50	1	IKGF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@]2(c1ccccc1)c1ccc(CCl)cc1	962711109	PKANEVAMPQLPLG-GJZUVCINSA-N	438.011	6.220	50	1	IKGF	
BrC[C@]1(CC2CC2)NCCc2c1[nH]c1ccc(OCc3ccccc3)cc21	963819979	ZWGULQKJTWXSGR-QHCPKHFHSA-N	425.370	5.283	50	1	IKGF	
CC(=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)[C@H](C)C(C)C	2356575786	BEFYGZGLHDYVIF-IPQZABNJSA-N	442.684	6.864	50	1	IKGF	
O=P(c1ccccc1)(c1ccccc1)N1O[C@@H](c2ccccc2)C=C[C@H]1c1ccccc1	73258187	ZKHMWAJMPVFWDV-WUFINQPMSA-N	437.479	6.202	50	1	IKGF	
C[C@@H](Br)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	84652828	SAEQVUWAEWKYEU-KSWOSJHVSA-N	449.517	7.724	50	1	IKGF	
CCCc1nc(-c2nc3cc(S(F)(F)(F)(F)F)ccc3[nH]2)nn1-c1ccccc1F	587157193	XTCMZPLEVICXPB-UHFFFAOYSA-N	447.408	6.560	50	1	IKGF	
COc1ccc([C@]2([C@H](C)Br)c3ccc(F)cc3C[C@H]3CCCN32)cc1Cl	963102199	KKTXQVSYQUNXRZ-KPFBPEDLSA-N	438.768	5.535	50	1	IKGF	
Cc1ccc(S(F)(F)(F)(F)F)cc1[C@@H]1c2cccc(Br)c2CCN1C	963282113	VMDXCIOEZOHMFR-KRWDZBQOSA-N	442.291	6.992	50	1	IKGF	
C/C(=N\NC(=O)c1cc(-c2ccncc2)nc2ccccc12)c1ccc(OC(F)F)cc1	5943428	UIIYVRGCINEHEK-WKULSOCRSA-N	432.430	5.052	50	3	IKGF	
Cn1c2ccccc2c2cc(C(=O)N/N=C/c3ccccc3Cl)nc(-c3ccccc3)c21	73164291	YXCLQGCTIUASPZ-LQKURTRISA-N	438.918	5.811	50	1	IKGF	
NC(CO)(CO)CCCCCCCCCCc1cccc(S(F)(F)(F)(F)F)c1	473154587	ITSWQZNMBTYNMX-UHFFFAOYSA-N	433.527	6.080	50	1	IKGF	
Cc1[nH]c(C(=O)CCl)c(C)c1[C@@]1(C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587325918	HWOPRUJUGKWDHZ-XUZZJYLKSA-N	441.886	5.172	50	1	IKGF	
CCCn1c(C)cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587328926	WPXQISFTSAWDAL-NOZRDPDXSA-N	441.930	5.853	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)([C@H](Br)c1ccccc1)[C@@H](C2)C3=O	587412369	ATGNESZWWSUEAV-WUMKDDEVSA-N	435.317	5.474	50	1	IKGF	
CC(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4C[C@@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@@]21C)OO4	2356618380	POMQYGOTGJUISL-DYGGUGIMSA-N	430.673	6.554	50	1	IKGF	
Cl[C@H](Cn1ncc2c(Nc3cccc(Br)c3)ncnc21)c1ccccc1	96272519	DGUCATVGNKWMHQ-QGZVFWFLSA-N	428.721	5.313	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@@]3(C)C2=C(C=O)C[C@@H]2CC(C)(C)C[C@@H]23)c(C)c1Cl	230093866	HTYGPZSURXEEQG-OGWDGIBJSA-N	432.944	5.250	50	1	IKGF	
C[C@@H](c1ccc(CBr)cc1)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	586974231	SYASDUNLDGLXNL-VIFPVBQESA-N	434.206	5.659	50	1	IKGF	
COc1cc(-c2cc3c4c(ccc(C)c4n2)C(=O)c2ccccc2-3)ccc1OCCCCl	586994111	UWNRYJUMBVPWBG-UHFFFAOYSA-N	443.930	6.438	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(C2CCCCCC2)[C@@H]1c1ccc(F)cc1	587319085	AEQUVTGYMUHVJT-FYYLOGMGSA-N	447.344	5.994	50	1	IKGF	
COc1ccc([C@]2(CCCCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587327337	PIAOTVABIZYFNZ-ZCYQVOJMSA-N	440.898	5.813	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1nc3ccccc3s1)CC2=O	587493885	HDQVEHFCHZTGOT-HXUWFJFHSA-N	432.339	5.210	50	1	IKGF	
COc1ccc([C@]2([C@@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)c(OC)c1	587496856	ACIQHLDWMXYVHE-QKFKETGDSA-N	445.353	5.227	50	1	IKGF	
C[C@@]1([C@@H](Br)Cc2ccc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587504222	HWAVKTANAZUMHE-UNMCSNQZSA-N	435.308	5.574	50	1	IKGF	
CC=CC=CCCCCCCCCCCCCC[C@]1(OC)C=C[C@@H](CC(=O)OC)OO1	2356486956	JYPVJTWYQWZBBU-AZGAKELHSA-N	436.633	6.982	50	1	IKGF	
C[C@H](CC=CC(C)(C)OO)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C	2356635525	AYMGCCLETSIKFO-IRVMXIHSSA-N	442.684	7.167	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)C2=C(C=O)C=C2CC(C)(C)C[C@H]23)c(C)c1Cl	2356865341	WBKZHHYDPDOCBB-RGNVDHMSSA-N	430.928	5.170	50	1	IKGF	
O=C(OCCCCC#Cc1ccc(C(=O)OC2CSSC2)cc1)c1cccc(F)c1	299863120	KRTMUNBMEBTQHY-UHFFFAOYSA-N	444.549	5.125	50	1	IKGF	
Cc1ccc2c3c(cc(-c4ccc(NC(=O)[C@H](C)Cl)cc4)nc13)-c1ccccc1C2=O	586993819	QKBRBYQRZMXEMW-HNNXBMFYSA-N	426.903	5.987	50	1	IKGF	
O=[N+]([O-])c1cc(/C=C\c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)ccc1Cl	587048865	ZOJQCHXZAAHBGO-KXFIGUGUSA-N	425.766	6.952	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(-c3ccccc3C)c1C)CC2=O	587462319	YDDMBAYMZXVGNG-SANMLTNESA-N	437.967	6.160	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2c(F)cccc2F)N1	587723308	WTJHDSUPZCZPFO-HUTHGQBESA-N	449.108	5.039	50	1	IKGF	
Cc1cccn2c(NCc3ccccc3)c(-c3ccccc3OC(=O)CCCCl)nc12	45371861	MGZVIJLFYPTNQT-UHFFFAOYSA-N	433.939	5.846	50	1	IKGF	
[C-]#[N+][C@@H]1[C@H]2[C@H](CC[C@@]1(C)O)[C@](C)(N=C=S)CC[C@@H]2[C@@]1(C)CC[C@H](Cl)C(C)(C)O1	53653309	VYCDMYBWKLWUHZ-JJAPNAJXSA-N	425.038	5.278	50	1	IKGF	
Cc1cc(C)c([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1CCl	587325675	GPULQRQAMBNCAL-RSXGOPAZSA-N	438.926	6.470	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2ccc(CCl)cc21	587461141	PPMPZDVJITZFME-AREMUKBSSA-N	432.903	5.537	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cc(F)c(F)cc1F)CC2=O	587468514	XYZSZKOMWGQGPU-IBGZPJMESA-N	429.232	5.018	50	1	IKGF	
C[C@@H]1CN(C(c2ccccc2)c2ccccc2)[C@H](CCCO[Si](C)(C)C(C)(C)C)CN1	170186838	SFZXKAGZEZOKPY-RCZVLFRGSA-N	438.732	6.240	50	1	IKGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)cc1	587187493	HSTGLAQPAUUUQG-ATVHPVEESA-N	448.935	5.390	50	1	IKGF	
CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587235211	HIJFXIHYOAFJGS-CHWSQXEVSA-N	441.466	6.771	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccccc1NC(=O)CCCl)O2	587377736	XYEZNCCDMIZDMY-RUZDIDTESA-N	434.923	5.054	50	1	IKGF	
CCCCCCc1ccc([C@]2([C@H](C)Cl)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587461631	XVCBGHVVCKXWLZ-HFJWLAOPSA-N	429.000	6.956	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1c(F)ccc(F)c1F)CC2=O	587466976	OMYSOKGWVPXYMJ-LJQANCHMSA-N	429.232	5.018	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc(Br)cc2)N1	587684446	WSGXGIFEDAHXTQ-BMLIUANNSA-N	447.573	5.367	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCCCCCCCC[C@H]2Cl)N1	587705347	MYYQWMMBILOHFJ-LPTQZCDUSA-N	430.833	6.840	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccc(F)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587734133	SVZZPZMGYVBNEC-LIBAHTEVSA-N	445.145	5.289	50	1	IKGF	
Cc1cc(C)c([C@]2([C@@H](C)Cl)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1C	962640609	MEGYAJUHQSWCAP-FIYSCABWSA-N	445.050	6.230	50	1	IKGF	
COc1ccc2c(c1OC)[C@@H](C(Cl)Cl)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2	962674228	KDHMBLXFLLSZQS-INIZCTEOSA-N	448.268	5.266	50	1	IKGF	
C[C@]1(c2ccc(NC(=O)CCCCl)cc2)c2cccc(F)c2CCN1[C@H]1CCSC1	962723124	ZXZINAUQLVHATC-CYFREDJKSA-N	447.019	5.410	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@]12C	169301005	UDKXRKKPBOEFRD-APEWWHIQSA-N	432.645	5.878	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccc(NC(=O)C(C)(C)CCl)cc1)CC2=O	587462470	ZSLHFJPMOZUKSB-DEOSSOPVSA-N	429.944	5.429	50	1	IKGF	
C[C@H](Cl)C(=O)Nc1c(-c2ccccc2)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587625201	DROXYDCASUYERY-VIFPVBQESA-N	434.767	6.438	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)cc(CBr)c2)N1	587735574	XVGBIFQMONUGNO-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
CC(C)C[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	2356800221	PVMGMXXMQFKWFG-NZQUYASGSA-N	440.668	6.784	50	1	IKGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]21C	95619548	IXBAWFNSWVWXAS-BMNXMDJYSA-N	440.712	7.204	50	1	IKGF	endogenous,in-man
C=C1[C@@H](O)CC[C@@]2(C)[C@H]1CC=C1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@@]12OO	255280310	XFGFTHAGNDOXJI-DQSIGSONSA-N	444.700	7.413	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3ccc(C(=N)N)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587057343	VHBPOTUCFBIJHJ-CXUHLZMHSA-N	449.345	5.625	50	1	IKGF	
COc1ccc([C@@]2(CCCCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587682529	CPJDSOMETGYTNB-RNODOKPDSA-N	426.757	5.394	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](Br)[C@H]1CC[C@@]2(C)C1(C)C	587685458	TUUPQIPILLDAQM-PAHLKRHSSA-N	445.214	5.537	50	1	IKGF	
CCOc1ccc([C@]2([C@H](C)Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587686725	DMJDCAHTWBDAHS-QAJFTPDKSA-N	426.757	5.392	50	1	IKGF	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356384698	AMMKCVYTIVZBCS-BQNMHKNFSA-N	430.673	6.698	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc([C@@H]3C[C@@H]3c3c(Cl)cccc3Cl)[nH]c2c1	587048966	KCTNNIIJNDQHBV-VHSXEESVSA-N	429.241	7.798	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(CCc3ccc(F)cc3)c1C)O2	587384357	KUJWWFJKCKLNAQ-VWLOTQADSA-N	440.946	5.477	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1ccccc1C(F)(F)F)([C@@H](C)Br)[C@@H](C2)C3=O	587420351	KLQDTBIAYKIIDX-RSXSOOJNSA-N	441.243	5.140	50	1	IKGF	
C[C@H](Cl)C(=O)Oc1ccc([C@@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497671	KGWQLGFIUTWQSM-OWWKKJFISA-N	447.358	5.586	50	1	IKGF	
CC(C)Cc1ccc([C@]2([C@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497917	DPTXUPUKUBTIQL-SSOJOUAXSA-N	441.409	6.408	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(CCl)c(C#N)c3ccccn23)N1	587686283	UAGWPYNDQSNBSY-NSPYISDASA-N	432.724	5.075	50	1	IKGF	
CCCC(=O)Nc1ccc([C@]2([C@H](C)Cl)c3cc(OC)ccc3CCN2C(C)C)cc1	962092215	PRYYMLQFXDUFNJ-AVRWGWEMSA-N	429.004	5.571	50	1	IKGF	
C[C@@]1(CC(=O)NCc2ccccc2Sc2ccccc2CO)CC2(CCCCC2)OO1	49670112	XHQRQWJOOLSDNW-XMMPIXPASA-N	441.593	5.150	50	1	IKGF	
COc1ccc(/N=N\c2ccc(O)c(P(=O)(c3ccccc3)c3ccccc3)c2)cc1	102334372	KSMXFVJEVFGLMO-RQZHXJHFSA-N	428.428	5.456	50	1	IKGF	
COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC[C@H](C)CCC[C@](C)(CCC=C(C)C)OO)OO1	137997815	AYCLDPXVKFLDMY-FQFZUICKSA-N	442.637	6.636	50	1	IKGF	
CC(C)[C@@H](C)[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	255288117	ZYZIOSFBJJEPOW-JSVMQOIWSA-N	440.668	6.474	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(CCC3=CCCCC3)c1C)O2	587371621	HBJAHYZMNBPYNC-VWLOTQADSA-N	426.988	5.986	50	1	IKGF	
CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](CO)[C@@]12C	34515401	ZKTHELRJMLNXBB-QGERINELSA-N	430.629	5.331	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1cccc(Cl)c1Cl)[C@@H](C2)C3=O	587412384	BKUZJQAOQYJWOX-KPZWWZAWSA-N	428.109	5.040	50	1	IKGF	
CCOC(=O)[C@H](c1nc(C)cs1)[C@]1([C@H](C)Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587536125	RRIMHFDTTGWLJA-FKHUDQKESA-N	447.984	5.009	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586974414	WGSHRLTYGMFFMX-SNVBAGLBSA-N	441.263	7.267	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](Br)Cc1ccc(Cl)cc1F)O2	587385798	QMLGSHUBCQRBRS-HKUYNNGSSA-N	426.713	5.100	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1c(-c3ccccc3)n(C)c3ccccc13)O2	587370642	ASVXBCFJDHHPBX-AREMUKBSSA-N	430.935	5.835	50	1	IKGF	
CC(C)Cc1ccc([C@@]2([C@@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497914	DPTXUPUKUBTIQL-NSYGIPOTSA-N	441.409	6.408	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12c1ccsc1CC[C@H]2Br	587616940	HOXYJJYPIUELSE-LVCYWYKZSA-N	443.318	5.021	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2cc(F)ccc2F)N1	587721473	VYEAZCICFQULDW-XLFHBGCDSA-N	449.108	5.039	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCCCl)(c2ccc(Cl)s2)N1	587849269	RTZHTHSJUOHCIS-QGHHPUGFSA-N	437.205	6.100	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(CBr)ccc1Cl	587874868	IZZKBVUCKJJION-UHFFFAOYSA-N	445.571	5.252	50	1	IKGF	
BrC[C@@]1(c2coc3ccccc23)c2ccsc2CCN1Cc1cccnc1	962999548	SFPOFERBQAQMIG-QFIPXVFZSA-N	439.378	5.586	50	1	IKGF	
Fc1cc(F)c([C@]2(CBr)NCCc3c(Cl)cc(Cl)cc32)cc1F	963117341	DPDBAQIDYPXQIA-MRXNPFEDSA-N	425.075	5.195	50	1	IKGF	
C=C1CC[C@@H]2[C@](C)(CO[Si](C)(C)C(C)(C)C)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O	1857640788	IXSHFKZUPSINIW-PAOLRVHSSA-N	446.704	5.797	50	1	IKGF	
CC(C)=CCC/C(C)=C\C=C\C(C)=C/C=C\C(C)=C/C=C\C=C(C)\C=C/C=C(C)/C=C\C=O	206383272	ZXEPHOYZDSLBJV-VAQSXDKGSA-N	442.687	9.444	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cc(CBr)ccc1F	587559858	ZUIIMOZOEDBWLT-RXVVDRJESA-N	429.241	5.129	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)(C(Cl)Cl)N1	587689131	PUTQDIRAGDJCMR-VVVCHXIZSA-N	437.567	5.823	50	1	IKGF	
Cc1cc(SC(F)(F)[C@@H](F)Cl)ccc1NC(=O)NC(=O)c1c(F)cccc1F	31500209	BMVRZHPWFTVDGY-OAHLLOKOSA-N	438.805	5.454	50	1	IKGF	
C/C(=C\[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C)OO4)[C@@H](C)C(C)C	257384571	BEFYGZGLHDYVIF-WNLFSQNTSA-N	442.684	6.864	50	1	IKGF	endogenous,in-man
FC(Br)(Br)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587086725	HNFCTMFPOWQBJJ-UHFFFAOYSA-N	433.997	6.090	50	1	IKGF	
Cc1ccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587322227	LQIYSCXDZIKDEI-JTHBVZDNSA-N	441.296	5.489	50	1	IKGF	
O=C1C[C@](c2ccccc2)([C@H](Cl)C(=O)Nc2ccccc2)Oc2c1ccc1c2CCCC1	587498561	ONFUSYUMEJXXKF-VPUSJEBWSA-N	445.946	5.672	50	1	IKGF	
COC(=O)c1c([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n(C2CC2)c1C	587500247	ZPHTVBUHJXHBIV-RUZDIDTESA-N	441.955	5.205	50	1	IKGF	
COc1ccc([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1Cl	587688190	JOJMPRKESZGDGP-MGNBDDOMSA-N	433.148	5.267	50	1	IKGF	
Cc1cc2nc(-c3ccc(C(=O)NNC(=S)Nc4ccccc4Cl)cc3)[nH]c2cc1C	1857558002	PASBKCBFAOUHJC-UHFFFAOYSA-N	449.967	5.132	50	1	IKGF	
CCCC=C[C@@H]1C=C[C@H](CCCCCCCC[C@]2(C)C[C@@]3(C)OC(=O)C[C@@H]3OO2)OO1	2356805494	ZUVDVYNHEAFLQJ-IUXUALHKSA-N	436.589	5.904	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3ccnc(Cl)c3Br)[nH]c2c1	586979564	PNWLLEFQDPUKGU-UHFFFAOYSA-N	434.615	6.698	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3ccnc(Cl)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587058374	YKZIEAQXRJAPCD-NTEUORMPSA-N	442.737	6.390	50	1	IKGF	
O=C1CC=C(c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)NN1Cc1ccc(F)cc1	587162210	ABRNVGFQJGITBU-UHFFFAOYSA-N	448.392	5.637	50	1	IKGF	
COc1ccc(OC)c([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587325061	BSYQZSLZLRELPM-VWNXMTODSA-N	442.870	5.042	50	1	IKGF	
CC[C@H](Br)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587537378	DNVVVQHBFQBORI-JTAQYXEDSA-N	439.305	5.423	50	1	IKGF	
O=C(NN=C1C[C@@H](c2ccccc2)N[C@@H](c2ccccc2)C1)c1ccc(C(F)(F)F)cc1	1772630148	ARKAWIUZGYLJJK-ZRZAMGCNSA-N	437.465	5.657	50	1	IKGF	
C=C(Br)[C@](Cl)(CBr)CC[C@H](Br)C(C)(C)Cl	1639181	HFTFRDQDWSJWDM-WCBMZHEXSA-N	445.848	5.829	50	1	IKGF	
CC(C)[C@H]1/C(=N/OC(=O)O[C@H](C)Cl)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1	299849118	XRIXYPOCQSPUFS-YMIHFONHSA-N	428.960	6.171	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587328214	UDMBIZHPTXRLHG-URXFXBBRSA-N	441.886	5.172	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1ccc(OC)c(Br)c1)CC2=O	587456082	KICDUXRCWZGFQX-FQEVSTJZSA-N	439.733	5.215	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(F)cc1Cl)CC2=O	587468553	WBJQFQBVODZUFF-IBGZPJMESA-N	427.697	5.393	50	1	IKGF	
CC(C)c1ccc(OC[C@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587543069	IPINLWMXRNTXQL-RDGATRHJSA-N	438.907	5.534	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2CCBr)N1	587673487	NFYKMOCRESREPX-VOJFVSQTSA-N	427.155	5.149	50	1	IKGF	
CC(=N\NC(=O)c1oc2ccccc2c1C)/C(Cl)=N/Nc1ccc(Br)cc1	49793202	JWFKMPCDGMGALP-SZQFWKLMSA-N	447.720	5.274	50	1	IKGF	
COC(C)(C)[C@@H](Br)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	586971247	PDAWWNPADRQOIQ-JTQLQIEISA-N	446.061	5.085	50	1	IKGF	
O=C1C[C@@](CBr)(c2nc3ccccc3s2)Oc2c1ccc1c2CCCC1	587534040	AMNGFSXWYCZKJN-OAQYLSRUSA-N	428.351	5.431	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(S(F)(F)(F)(F)F)c1	587566757	AJOWJUZXNHKDEE-XLIONFOSSA-N	444.377	6.753	50	1	IKGF	
O=C=Nc1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587574743	YEHWMRSYASVHTI-IGKIAQTJSA-N	435.435	5.265	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(F)c(F)c2)N1	587723722	BYURYRXJFNDJQF-VVVCHXIZSA-N	449.108	5.039	50	1	IKGF	
CC(C)(C)OC(=O)N[C@@H](c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)C1CCCC1	587224959	IZYFPBTXUJXSTE-OAHLLOKOSA-N	441.466	6.976	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1cccc(C(F)(F)F)c1	587543925	CTSIUAWWYIRIEN-NQIIRXRSSA-N	434.797	5.507	50	1	IKGF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](c2ccccc2)(c2ccc(CCl)cc2)N1	962969340	QHLCLVWBOWWVFX-WMZHIEFXSA-N	448.296	5.248	50	1	IKGF	
N#CC1=C(N)Oc2c(c(O)nc3c2ccc2ccccc23)[C@H]1c1ccc(Br)cc1	1857588494	YYTFYWNHJUHCDO-SFHVURJKSA-N	444.288	5.074	50	1	IKGF	
CC(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)Oc4ccc([N+](=O)[O-])cc4)CCC[C@]3(C)[C@H]2C[C@@H]1O	2356867975	DBTJWVCUUAUKAQ-AZQMGYJQSA-N	439.552	5.606	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@]2(CCCCCCCCCC[C@H]2Cl)[C@H]1c1ccc(F)cc1	587326405	BQFHZGVTKBQOHR-USZFVNFHSA-N	444.974	7.151	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)CCC1CCCC1	587537104	AOVOFFCYVMHPPI-SIKLNZKXSA-N	431.326	5.458	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(CBr)c(F)c1	587556165	VIIGDOZLJNVFCV-GHTZIAJQSA-N	429.241	5.129	50	1	IKGF	
O=C=Nc1ccc([C@]2(c3ccccc3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587574748	YEHWMRSYASVHTI-SQHAQQRYSA-N	435.435	5.265	50	1	IKGF	
Cc1cccc([C@]2([C@H](C)Br)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587670344	KKISGHULMGMRIS-JMERFSKESA-N	441.182	5.458	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(CBr)ccc2F)N1	587715107	HBQCEIAZQRTUMM-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
COc1ccc2c(c1)[C@](CCl)(c1cc(C)n(CCc3cccs3)c1C)N[C@@H]1CC[C@H]21	962998283	UJZSSOMRNVAGSP-SDUSCBPUSA-N	441.040	5.749	50	1	IKGF	
CCCCc1cc(S(F)(F)(F)(F)F)cc2c1O[C@@H](C(F)(F)F)C(C(=O)O)=C2	1772628442	JNKXQPYZUHDUDS-CYBMUJFWSA-N	426.325	6.478	50	1	IKGF	
C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(c2ccc(-c3ccccc3)cc2)=CC=C1C=O	35077275	RDYQENXSWMZIGY-YTTGMZPUSA-N	426.559	7.891	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587670944	MUMSZHJGTNSJSP-SOZUMNATSA-N	427.155	5.149	50	1	IKGF	
Clc1ccc(C[C@@]2(CBr)c3ccsc3CCN2Cc2cccnc2)cc1	962989520	AAJRAONECUDDNT-OAQYLSRUSA-N	447.829	5.688	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@H](C=C(C)CC=CC(C)C)O3)O[C@@H]2C=C1C	2356425074	FCLKORKHENJDLC-JAADNGAQSA-N	440.580	5.389	50	1	IKGF	
CC(C)[C@@H](C)[C@@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	44430935	FYNMKNFAKCHMLL-SYMFXTCPSA-N	442.684	6.554	50	1	IKGF	
COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C/C(=O)N2CCC(Cl)CC2)cc1	95587657	CWGPKADKUXFWDR-QPABKMLOSA-N	441.955	5.126	50	1	IKGF	
O=C(O)c1cc(C(F)(F)F)ccc1-c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587109907	WQRIUMUXLCSBEP-UHFFFAOYSA-N	432.292	6.604	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)c1cccc(Cl)c1	587538774	RPTVLKUHLXOMJA-WIYYLYMNSA-N	445.696	5.298	50	1	IKGF	
Cc1ccc([C@@]2(CCCCCCCl)c3ccsc3CCN2Cc2ccco2)cc1F	962706578	MXDLZKGICZQKKN-VWLOTQADSA-N	446.031	7.280	50	1	IKGF	
C=C1[C@H]2CC=C3[C@H](CC[C@]4(C)[C@H]([C@H](C)CC[C@@H](C)C(C)C)CC[C@@]34OO)[C@]2(C)CC[C@H]1O	2356803537	XFGFTHAGNDOXJI-LXFUNTEXSA-N	444.700	7.413	50	1	IKGF	
O=C1c2ccccc2-c2c(CCBr)c(-c3ccc(F)cc3)nc3cccc1c23	587103875	NRZFRSKYRFZLTN-UHFFFAOYSA-N	432.292	6.190	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1cccc(CBr)c1F	587566775	BBJLIEXWCIVQHY-UTKZUKDTSA-N	429.241	5.129	50	1	IKGF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](CCCCCCl)(c2ccccc2F)N1	962966915	BEDYOTTZCWGLBE-UTKZUKDTSA-N	446.296	5.399	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cccc(Cl)c1Cl)CC2=O	587456264	LTOCBPBRVCYKRQ-IBGZPJMESA-N	444.152	5.907	50	1	IKGF	
CCOC(=O)c1c(C)[nH]c([C@@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587497284	ISRHIUSQCFGWST-MYYSRTQBSA-N	429.944	5.175	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCl)c1c[nH]c2nccc(Cl)c12	587544592	OMYJPNGSAVLWFL-XMSQKQJNSA-N	441.270	5.018	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)cc(CBr)c2)N1	587727114	ALOBLYHJLRMSIZ-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
Cc1ccc2c(c1)[C@H](C(Cl)(Cl)Cl)O[P@](=O)(N(CCCl)CCCl)O2	1855884	JFCBXAYVXLGIHX-SPSFWMDKSA-N	441.506	5.703	50	1	IKGF	
COc1ccc([C@]2(CCCCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587327335	PIAOTVABIZYFNZ-NOZRDPDXSA-N	440.898	5.813	50	1	IKGF	
C[C@H](Cl)[C@]1(c2cccc(Cl)c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962631713	FMAFPSIXUMVFFW-LNXUECGXSA-N	437.414	5.958	50	1	IKGF	
CC(C)CCN(C(=O)CCl)c1cc(C(=O)NCc2ccccc2)cc(C(F)(F)F)c1	1857769096	PMZMPRUDKBOWIY-UHFFFAOYSA-N	440.893	5.253	50	1	IKGF	
CC[C@H](Br)[C@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587670529	LEOIIURKSURVTQ-YXKWSERDSA-N	441.182	5.540	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@H]3CC[C@@]2(CBr)C3(C)C)N1	587672353	FKIRMDHKWLAPKG-GMBROJJHSA-N	445.214	5.539	50	1	IKGF	
CCOc1cc2nc(CCl)nc(Nc3cccc(Br)c3)c2cc1OCC	13490836	JBGSSONQFRUHCJ-UHFFFAOYSA-N	436.737	5.672	50	1	IKGF	
Oc1ccc(NC2CCC3(CC2)OOC2(OO3)C3CC4CC(C3)CC2C4)c2cccnc12	473119874	NAIWJCUTTKOCOL-UHFFFAOYSA-N	438.524	5.054	50	1	IKGF	
CC(C)C(=O)Nc1ccc([C@@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499369	SKRSCVMKWLAJBC-CPJLOUKISA-N	425.956	5.648	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C)c1F	587333213	MPFSWDMSANFOSX-QPPBQGQZSA-N	428.862	5.780	50	1	IKGF	
Cc1cc([C@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccccc1	587497152	HIGPOEPFBMLUBW-UZTOHYMASA-N	433.979	6.461	50	1	IKGF	
CC(C)(C)c1ccc([C@@]2(CCCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587546049	UVYXNJCDZMXEBO-BKMJKUGQSA-N	436.935	6.176	50	1	IKGF	
N#Cc1cccc([C@]2(CCCCCl)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)c1	963208265	SEJCYDLCNHLXTO-WUFINQPMSA-N	439.990	6.334	50	1	IKGF	
C[C@@H]1O[C@@H](C=C=CBr)C=C[C@@H](Cl)CC2=C(Br)C[C@@H](C)[C@@H]1O2	2356403849	WBFNLWIUNUWBSX-HCDSBRAFSA-N	438.587	5.423	50	1	IKGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C[C@@H]1C[C@H]1CCBr	72179234	TXPHTLGCQOXNCE-RBPPESSDSA-N	433.430	5.791	50	1	IKGF	
C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12	255263968	RYHMCEZDZZBPAQ-QRERMNRGSA-N	440.712	7.204	50	1	IKGF	
Nc1ccc(/C=C/c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)cc1	587251239	DCZQDSJBINEABI-ZZXKWVIFSA-N	440.235	6.735	50	1	IKGF	
C=C1C[C@@](C)(CCCCCCCCC=CC=Cc2ccccc2)OO[C@H]1CC(=O)OC	2356378432	KEHGRHHBSRPTMZ-AHKZPQOWSA-N	426.597	6.975	50	1	IKGF	
CC(C)C1=C[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)OOC1	2356385796	ZZGAJQHPTXIJPH-JAHMFMGYSA-N	428.657	6.475	50	1	IKGF	
COC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(/C=C/C#N)cc1C	84603662	PAEWKYCFZXGOOJ-SNAWJCMRSA-N	438.487	5.617	50	1	IKGF	
CNC(=O)c1cc(N)c(Nc2ccc(C#N)cc2)cc1Oc1c(C)cc(/C=C/C#N)cc1C	84604037	QFNVNXPYRLWPKX-SNAWJCMRSA-N	437.503	5.190	50	1	IKGF	
O=C(N/N=C(/c1ccc2c(c1)CCCC2)C1CCCCC1)c1cc2ccccc2cc1O	103234599	IKQZUYAMUBEHOL-ORIPQNMZSA-N	426.560	6.139	50	1	IKGF	
C/C(=C\[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4)[C@H](C)C(C)C	255269473	SYKHRTNFTAGHBY-PEADVQMASA-N	440.668	6.784	50	1	IKGF	
COc1cc(OCc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)ccc1[N+](=O)[O-]	587263294	QUYYFORGSQHIAU-UHFFFAOYSA-N	425.335	5.716	50	1	IKGF	
CCCc1c(O)ccc2c1OC1(CC2=O)[C@@H](Cl)CCCCCCCCC[C@@H]1Cl	587463076	VUVSFETWUYTFDQ-SFTDATJTSA-N	427.412	6.788	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(Cl)cc2)N1	587671745	ALTNMNORMRYMFE-QGHHPUGFSA-N	447.573	5.414	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2cc(Cl)cc(CCl)c2O)N1	587686610	WAZDSMUXGQSCMI-DYBLOJMWSA-N	433.148	5.484	50	1	IKGF	
Clc1ccc([C@@]2(C(Cl)Cl)NCCc3cccc(-c4ccccc4)c32)c(Cl)c1	962666009	MBSPUUTXWUUYQS-JOCHJYFZSA-N	437.197	6.853	50	1	IKGF	
COc1ccc2[nH]cc([C@]3(CCl)c4ccccc4CCN3[C@H](C#N)c3ccccc3)c2c1	963194494	MXCSQVGLXGMKRX-SXOMAYOGSA-N	441.962	5.782	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CSC#N)(c2ccccc2Cl)N1	587846271	PUYOSOFCOYODCY-ZMZPIMSZSA-N	425.754	5.234	50	1	IKGF	
Cc1cc(C)c([C@]2([C@H](C)Cl)c3ccccc3C[C@@H]3CN(c4ccccc4)CCN32)cc1C	962640621	MEGYAJUHQSWCAP-LBGGBARHSA-N	445.050	6.230	50	1	IKGF	
Cc1ccc([C@]2(CCCCCl)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1	962705295	VROPNRGWEQMAOI-FPOVZHCZSA-N	443.868	5.405	50	1	IKGF	
CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cccc(S(F)(F)(F)(F)F)c2)cc1	1857599496	LNAWBMUFKCYMOV-MOPGFXCFSA-N	449.489	5.029	50	1	IKGF	
C[C@](O)(CSc1ccc(F)cc1)C(=O)Nc1cccc(S(F)(F)(F)(F)F)c1	1857619199	PEIMBKUOCXSMAK-INIZCTEOSA-N	431.423	5.965	50	1	IKGF	
Cc1ccc(C2=C[C@H](c3c(-c4ccccc4)[nH]c4ccc(Cl)cc34)C(C#N)=C(N)O2)cc1	95602565	GKVDLQXZWRRWEV-FQEVSTJZSA-N	437.930	6.646	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OCC3C4CC5CC(C4)CC3C5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	299805111	VRRNVNONUMWOLO-VNHNQGIHSA-N	432.601	5.283	50	1	IKGF	
Cc1cccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587321750	KOLRCEQSIKJDLW-GMAHTHKFSA-N	441.296	5.489	50	1	IKGF	
N#CC1=COc2ccc(Cl)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587327259	GFRNFLMRJZWHKG-LADGPHEKSA-N	433.822	5.239	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](C)(c1oc3ccccc3c1NC(=O)CCl)CC2=O	587462312	XXVOWJPCHHGJNG-HSZRJFAPSA-N	427.884	5.149	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1c(F)cc(F)cc1F)CC2=O	587465012	DZSOJWHKEVLFLX-IBGZPJMESA-N	429.232	5.018	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](Br)c2ccccc2)N1	587670553	LKUUSAZOCUHJMY-CNOZUTPLSA-N	427.155	5.474	50	1	IKGF	
C=C(Br)[C@@](Cl)(CBr)CC[C@H](Br)C(C)(C)Cl	1639183	HFTFRDQDWSJWDM-WPRPVWTQSA-N	445.848	5.829	50	1	IKGF	
COc1ccc(-n2c3c(c(-c4ccccc4)c2-c2ccccc2)C(=C(C#N)C#N)N=CN3)cc1	73129636	MZJRTEQNJTUZCA-UHFFFAOYSA-N	441.494	6.032	50	1	IKGF	
CCc1cccc2c([C@]3(CCl)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c[nH]c12	587546318	VYWSODUOMCQJDF-BWKNWUBXSA-N	433.891	5.532	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2cc(F)cc(F)c2)N1	587736110	YVLJPKLAGRFWMB-XYZCENFISA-N	449.108	5.039	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(Sc2ccc(NC(=O)CCl)cc2)cc1	587918939	CFJFEOZRQNJAGU-UHFFFAOYSA-N	442.367	6.077	50	1	IKGF	
CCc1ccc(C(=O)N(SOC(C)C)N(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1	103205213	ISDITQLCYIROJH-UHFFFAOYSA-N	442.625	6.152	50	1	IKGF	
O=C(O)c1ccc(C(F)(F)F)cc1-c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587109466	QGERJFULGHHLBH-UHFFFAOYSA-N	432.292	6.604	50	1	IKGF	
Cc1ccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587322225	LQIYSCXDZIKDEI-GMAHTHKFSA-N	441.296	5.489	50	1	IKGF	
CC(C)c1ccc([C@@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C(C)C)c1	587497195	LJZPUGWROZAXIT-CLYVBNDRSA-N	425.012	7.300	50	1	IKGF	
O=C1C[C@@](CBr)(c2cc(Cl)cc(Cl)c2)Oc2c1ccc1c2CCCC1	587498086	FIWZYTYVMCBMAF-HXUWFJFHSA-N	440.164	6.128	50	1	IKGF	
Cc1cc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1F	587554471	DJPPQUSTIMXGBA-UGKGYDQZSA-N	443.268	5.092	50	1	IKGF	
CC[C@H](Br)[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587669569	FGRSOCAQUOZBJA-RNRVQEDPSA-N	441.182	5.540	50	1	IKGF	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](Cl)[C@@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356383350	JWVMDCGVUCHMAE-VVWGWYFLSA-N	437.108	7.009	50	1	IKGF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356559758	MOIWXUZVOAWCDV-RJKWBYLOSA-N	444.700	7.269	50	1	IKGF	
C[C@](Cl)(C=CBr)[C@H](Cl)C=C[C@](Cl)(CCl)CBr	2356686782	SJCGVABXUCTGDH-KXUCPTDWSA-N	433.826	5.667	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@@]3(C)C2=C(C=O)C=C2CC(C)(C)C[C@H]23)c(C)c1Cl	2356865339	WBKZHHYDPDOCBB-HGDBAGAISA-N	430.928	5.170	50	1	IKGF	
N#C/C(=C1\OC(=N)[C@@H](c2ccc(Cl)cc2Cl)C1=O)c1ccc(Cl)cc1Cl	33849361	GNVSTEHBPDMGME-ROSXISCQSA-N	426.086	5.895	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(CC(C)C)cc1)([C@@H](C)Br)CC2=O	587455924	HSNSUQYRUMGOSK-VOIUYBSRSA-N	445.397	6.187	50	1	IKGF	
C[C@]1(c2ccc(CCBr)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587539869	YFYJTWPGNOCLHF-NZQKXSOJSA-N	439.305	5.207	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCBr)(c2ccc(F)cc2)N1	587734253	UTDPXYVWARLDLQ-ADLMAVQZSA-N	445.145	5.290	50	1	IKGF	
COc1cccc(C)c1-c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587787518	WNAHBOIRWNXCIQ-UHFFFAOYSA-N	443.235	6.967	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(CCl)c1c(-c2ccc(F)cc2)[nH]c2ccccc12	963256468	CJMYQEOSQQVQTP-GDJIYFAZSA-N	446.997	7.113	50	1	IKGF	
COc1ccc2[nH]c(Sc3ccc4c(c3)[C@@H](c3cccs3)C(C#N)=C(N)O4)nc2c1	64453980	CLUSIDNPJBHMSY-HXUWFJFHSA-N	432.530	5.002	50	1	IKGF	
C/C(=N\NC(N)=O)c1ccc2c(c1)nc(-c1ccc(C(F)(F)F)cc1)n2C1CCCCC1	84709369	KGMLVVMVCLWYLZ-IPPBACCNSA-N	443.473	5.620	50	1	IKGF	
CCOC(=O)/C(C#N)=C\Nc1ccc2ncnc(Nc3ccc(Cl)cc3Cl)c2c1	95605558	BRCNUCVTDKRKTL-BENRWUELSA-N	428.279	5.063	50	1	IKGF	
Cl[C@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(Br)cc1	96272514	FCRZBVJEMPDRTR-QGZVFWFLSA-N	428.721	5.313	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1cc(C)n(Cc4ccco4)c1C)([C@H](C)Cl)[C@@H](C2)C3=O	587417421	MLVYIDHYQRFYCR-CCQPRUGESA-N	425.912	5.025	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(C[C@@H]3CCCO3)c1C)CC2=O	587461190	QNGGTQWPIDBZFV-BXKMTCNYSA-N	431.960	5.042	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2c[nH]c3nccc(Cl)c23)N1	587684752	MCAJAFIYLQIQOD-DYBLOJMWSA-N	443.147	5.135	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(Cc2c(F)cccc2Cl)N1	587720489	NDNPBEHEEQBUSI-MLCYQJTMSA-N	435.139	5.592	50	1	IKGF	
COc1ccc2[nH]cc([C@]3(CCl)c4cccc(F)c4CCN3[C@@H]3CCSC3)c2c1	962698751	JMTLIHLIWAKUSG-CMJOXMDJSA-N	430.976	5.162	50	1	IKGF	
CC(=O)c1ccc(-c2cccc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c2)cc1	586879800	JVJUHIKLMUNBPI-UHFFFAOYSA-N	438.421	7.757	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2ccsc2)[C@H]1c1ccc(F)cc1	587372832	GLQOYJJFEQZTKA-ICSRJNTNSA-N	433.298	5.242	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCBr)(c2ccc(F)cc2)N1	587732561	OBNJQMZUDARAKH-ZMZPIMSZSA-N	445.145	5.290	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccsc1-c1ccc(C(=O)CBr)cc1	587918771	IIXBRNOCADPNLE-UHFFFAOYSA-N	445.765	6.055	50	1	IKGF	
CCn1c(C)cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587324980	BHRXPMJHDXDGAA-UPVQGACJSA-N	427.903	5.463	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(Cc4cccs4)c1C)[C@@H](C2)C3=O	587452083	QIQVDXYIFROLAY-CVDCTZTESA-N	427.953	5.105	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(CBr)c(F)c1	587556168	VIIGDOZLJNVFCV-WIYYLYMNSA-N	429.241	5.129	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C[C@H]3CC[C@@]2(CBr)C3(C)C)N1	587672358	FKIRMDHKWLAPKG-PMWUCFBVSA-N	445.214	5.539	50	1	IKGF	
CCOC(=O)c1cnc2c(cnn2C[C@@H](Cl)c2ccccc2)c1NCc1ccccc1	13491832	JCURUTCUWDBWQW-OAQYLSRUSA-N	434.927	5.200	50	1	IKGF	
C=COC(=O)N(CCN(C)C)/N=N/c1ccc2ncnc(Nc3cccc(Cl)c3)c2c1	45287254	FCGLNNGWOXPGOR-CYYJNZCTSA-N	439.907	5.169	50	1	IKGF	
CO[C@H]1O[C@]2(C)CC[C@H]3CCC[C@@H](CCOCc4ccc(-c5ccccc5)cc4)[C@@]13OO2	101501055	LHSKMWGKKQZILQ-NNRJALBFSA-N	438.564	5.876	50	1	IKGF	
N[C@H](Cc1cccc(Br)c1)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586983637	GZQISKFFRBHTJU-GFCCVEGCSA-N	442.251	6.225	50	1	IKGF	
Cc1cc(Cl)ccc1OCCCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587066122	JCKPRKDWPNRXSM-UHFFFAOYSA-N	426.838	7.194	50	1	IKGF	
CC(C)(F)[C@H](Br)c1nc2cc(Br)c(Br)cc2[nH]1	587086474	AGTUSLQLVOLKSM-SECBINFHSA-N	428.925	5.272	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](C)(c1oc3ccccc3c1NC(=O)[C@H](C)Cl)CC2=O	587457958	FAFISOCZCRHWET-RKNYENMMSA-N	441.911	5.537	50	1	IKGF	
CCC[C@H](Br)[C@@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21	587703826	HCVSAJAAPQHQOA-YZMDESFKSA-N	447.108	5.444	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CSC#N)(c2cccc3ccccc23)N1	587846246	PQKCBLQOJVFJIJ-PEBXRYMYSA-N	441.369	5.733	50	1	IKGF	
Cc1ccc2sc([C@@]3(CBr)c4ccsc4CCN3C(N)=O)c(C)c2c1	962713958	QAOLYBPYTDWKBB-LJQANCHMSA-N	435.412	5.155	50	1	IKGF	
O=C(CCl)Nc1ccccc1[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587499338	SFQJUCBRXFUORU-MHZLTWQESA-N	445.946	5.652	50	1	IKGF	
Cc1cccc([C@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587674017	SAGUMMQCHWIJNE-SGTLLEGYSA-N	427.155	5.069	50	1	IKGF	
Cc1cc(-c2csc(/C(C#N)=C\c3ccc(O)c(O)c3)n2)c(C)n1-c1ccccc1F	587921893	FFCMHRZOAQWNNQ-YVLHZVERSA-N	431.492	5.832	50	1	IKGF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@]21c2ccccc2CCC[C@@H]1Br	962713301	QXMMWKNRBUZKCW-MQNAVGNWSA-N	446.429	5.533	50	1	IKGF	
CCCCCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2Cl)C(C)(C)C)cc1	103196136	LJKDYBDUENVZQS-UHFFFAOYSA-N	429.004	6.275	50	1	IKGF	
O=C1C[C@@](CBr)(c2ccc3c(c2)CCCC3)Oc2c1ccc1c2CCCC1	587498130	FNLNLQXOTZOYDJ-XMMPIXPASA-N	425.366	5.700	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSC#N)(c2cccc3ccccc23)N1	587843437	IEOSVYSKZKTBJY-RCDICMHDSA-N	441.369	5.733	50	1	IKGF	
C[C@H](Cl)[C@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587325021	WGCIJLMIBXOOSZ-KYEGHIGRSA-N	436.870	5.289	50	1	IKGF	
CSc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587379042	WUOHGQLDILCVIR-JTHBVZDNSA-N	428.912	5.746	50	1	IKGF	
COc1ccc([C@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1Cl	587544151	MXKCVWLBCQDOIL-KNQAVFIVSA-N	431.271	5.150	50	1	IKGF	
CC(C)(C)c1cc(/C=C(\C#N)c2nc(-c3ccc(C#N)cc3)cs2)cc(C(C)(C)C)c1O	587921636	MYQZNWGTMLQXQV-RGVLZGJSSA-N	441.600	7.047	50	1	IKGF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@]21c2ccccc2CCC[C@H]1Br	962713310	QXMMWKNRBUZKCW-ZQMYSKGWSA-N	446.429	5.533	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4C[C@@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	2356618383	POMQYGOTGJUISL-OZRIZMQESA-N	430.673	6.554	50	1	IKGF	
O=[S@](Cc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)CC1CC1	586958474	GTFLGRMBYUTXOF-QFIPXVFZSA-N	439.269	5.642	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)CC1(O2)C(CCl)(CCl)CCC1(CCl)CCl	587377708	XQNVVEWFJZTWIW-UHFFFAOYSA-N	425.183	5.003	50	1	IKGF	
C=C[C@](CC)(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)OO	2356795080	IGVMCCONYZLMAN-SZXOVQPSSA-N	430.673	7.167	50	1	IKGF	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1nc(CCCCC[C@@H]3CCSS3)no1)O2	45354075	WBUOQQPYXLUZDR-HXOBKFHXSA-N	448.654	6.197	50	1	IKGF	
CC1(C)OC(=O)C[C@H]1c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	586908192	JGICFXZABYRIQH-ZETCQYMHSA-N	435.212	5.792	50	1	IKGF	
COc1ccc([C@]2([C@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587322609	HTVPNQGAOIWFQH-FKIJXQQXSA-N	426.871	5.422	50	1	IKGF	
O=C1C[C@@](CBr)(c2cccc(C(F)(F)F)c2)Oc2c1ccc1c2CCCC1	587504853	GNBUHZPJKQBOBG-HXUWFJFHSA-N	439.271	5.840	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2cc(Cl)cc(CCl)c2O)N1	587685733	RNUKKQYAOVVGSG-DYBLOJMWSA-N	433.148	5.484	50	1	IKGF	
COc1cc(O)c(C(=O)CCc2ccccc2)c2c1[C@@H]1[C@@H](C(C)C)CC[C@](C)(OO)[C@@H]1O2	198859778	AUAUCPYJLCFRST-DHGXCEOKSA-N	440.536	5.375	50	1	IKGF	
Cc1ccc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2c1C	587055103	JXRRMLZVQUWFTJ-WOJGMQOQSA-N	435.358	6.958	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCCl)(c2ccc(F)cc2F)[C@@H]1c1ccc(F)cc1	587332377	LFQPACYXBATPSR-GGAORHGYSA-N	432.825	5.693	50	1	IKGF	
CC(C)=CCCC(C)=CC[C@]12OC(C)(C)[C@@H](Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O	2356632343	KHMPPAOMVRXPHR-CPJSRVTESA-N	444.955	5.641	50	1	IKGF	
Cc1ccc2c(c1)[C@@H](C(Cl)(Cl)Cl)O[P@@](=O)(N(CCCl)CCCl)O2	1855882	JFCBXAYVXLGIHX-DAOPMYJZSA-N	441.506	5.703	50	1	IKGF	
CO[P@@](=O)(c1ccccc1)c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1	44418634	KDDZFAMHBWRFCE-PMERELPUSA-N	448.484	5.125	50	1	IKGF	
O=C(NCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)c1cccc(C(F)(F)F)c1	587111625	NGLRXSFPVLROEJ-UHFFFAOYSA-N	445.335	6.169	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H]([C@@]23C[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C=C3C=O)N1	587820498	POUCVONYYUFUOZ-WWNRVNADSA-N	446.404	5.751	50	1	IKGF	
C[C@@](Cl)(/C=C/Br)[C@@H](Cl)/C=C/[C@@](Cl)(CCl)CBr	44405343	SJCGVABXUCTGDH-PDVDVHGDSA-N	433.826	5.667	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCCCl)(c2ccc(O)cc2)[C@@H]1c1ccc(F)cc1	587325063	BWGAMKFGGIBIDN-ISKFKSNPSA-N	426.871	5.510	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(F)cc1F	587332526	LSRXJWAXIRPICL-JTHBVZDNSA-N	432.825	5.611	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1ccccc1)(c1ccc(CBr)cc1)[C@@H](C2)C3=O	587412993	LHOZUHWRXASKCZ-RDPSFJRHSA-N	435.317	5.281	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cc(F)c(F)c(F)c1)CC2=O	587464843	BDORGEFHCNVQTF-LJQANCHMSA-N	429.232	5.018	50	1	IKGF	
C[C@@H](Br)[C@]1(c2c(F)cc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587503316	GJFVZEHRNNTJSD-FIKIJFGZSA-N	439.271	5.627	50	1	IKGF	
Cc1cccc([C@]2([C@H](C)Br)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587539666	XFGRTWDNMVXEQY-RSDPBLMXSA-N	439.305	5.341	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCCCl)(c2cc(F)ccc2O)N1	587728870	FZDZKHKERAUOSA-WLRWDXFRSA-N	430.720	5.230	50	1	IKGF	
CCC[C@@]1(CCl)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963026844	WVSXTGHGAKDIAU-WMZHIEFXSA-N	445.346	5.207	50	1	IKGF	
Cc1cc(-c2nc(-c3ccccc3F)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CC3)ccn1	1911571708	QJCFVCOWSGOTSP-YIPKYWMUSA-N	438.506	5.142	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)[C@@]1(C)C[C@@H](O)CC1(C)C	2356556968	VDGWCWMBBJYECQ-BHBYDHKZSA-N	448.647	6.952	50	1	IKGF	
C=C[C@@](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	49867198	RLBNLKYGQRCULX-IAGOMVBCSA-N	430.673	7.023	50	1	IKGF	
CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	255274305	VXOZCESVZIRHCJ-ISKRHUSTSA-N	428.657	6.474	50	1	IKGF	
COc1ccc(OC)c(P(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1	299856169	CGPRWXYKYMIONH-UHFFFAOYSA-N	434.903	5.013	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCCCCCCCC[C@H]2Cl	587547533	LVAPNEKCAGXGJG-OTNCWRBYSA-N	428.956	6.615	50	1	IKGF	
N#CSC[C@@]1(c2sccc2Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609933	AWBLXFGHJBXHRR-OXJNMPFZSA-N	429.906	5.178	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CSC#N)(c2ccc3ccccc3c2)N1	587848724	XRCMOYJBMUEPAB-JLCFBVMHSA-N	441.369	5.733	50	1	IKGF	
COc1ccc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2c1CCl	587886721	WCTIBXMFWYNLAR-UHFFFAOYSA-N	446.761	5.604	50	1	IKGF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@@]2(C#N)O[Si](C)(C)C)C1	2356729435	HFIRUZWOLLSWDK-STUBGMFKSA-N	431.693	6.075	50	1	IKGF	
CC(C)[C@@H](C)[C@H]1O[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255245015	NHMSKRHSMBRWKM-RFHYKHPTSA-N	444.656	5.685	50	1	IKGF	
CCCCCCNC(=O)NNC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1	299824789	HRZGIPJLBPIIDK-UHFFFAOYSA-N	448.611	5.227	50	1	IKGF	
COc1ccc([C@@H](Cl)[C@@]2(c3ccc(OC)cc3)CC(=O)c3cc(C)cc(N)c3O2)cc1	587373482	QYWCNBXVNXODMZ-RPBOFIJWSA-N	437.923	5.435	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(CBr)ccc2F)N1	587721483	WCPGLHQQWNCSIY-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2cc(Cl)sc2Cl)N1	587847062	WCZWMHLZFQRITA-KWKYVRJSSA-N	443.596	5.973	50	1	IKGF	
Cc1ccc2c3c(c(Cc4ccccc4)c(CBr)nc13)-c1ccccc1C2=O	586994089	TXTBXGUMZYLUOE-UHFFFAOYSA-N	428.329	6.240	50	1	IKGF	
O=C(Cl)CCCCCCCCC(=O)c1c(CO)oc2cc(Br)cnc12	587273234	JJBBLRMSEVCGKF-UHFFFAOYSA-N	430.726	5.152	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(Cc3ccc(F)cc3)c1C)O2	587385324	RYAFAELODLNVNN-XMMPIXPASA-N	426.919	5.282	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)O)c2C)cc1	587906804	STVJQZYUNCOYPJ-BKUYFWCQSA-N	430.891	5.148	50	1	IKGF	
CC(C)CC(=O)[C@H]1CC[C@H]2[C@H]3CN=C4[C@@H](Br)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169714086	SKUMRKIUNUEXKH-AENCDCBFSA-N	436.434	5.248	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CSC#N)(c2cccc3ccccc23)N1	587846247	PQKCBLQOJVFJIJ-RCDICMHDSA-N	441.369	5.733	50	1	IKGF	
CC(C)c1nn(C)c2c1[C@](CCl)(c1c(-c3cccs3)[nH]c3ccccc13)NCC2	962918129	NCBAGHXGZCAWRH-QHCPKHFHSA-N	425.001	5.381	50	1	IKGF	
COC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br	44305829	UDKITSULXSMJOW-UHFFFAOYSA-N	425.529	5.039	50	1	IKGF	
C/C(=C/CO[Si](C)(C)C(C)(C)C)C(=O)N(C)c1ccccc1I	195461397	QLEPLPADLDBFDG-OWBHPGMISA-N	445.417	5.222	50	1	IKGF	
CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2C3=CC(=O)[C@@]45C[C@@H](O)CC[C@]4(C)[C@]3(CC[C@@]21C)OO5	255211588	FZOPHVRKJMCTDV-ZFZPKPCHSA-N	444.656	6.021	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2cc(C(=O)Cl)ccc21	587459696	PBXMBRUAKUBIDW-AREMUKBSSA-N	446.886	5.177	50	1	IKGF	
CCc1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587537388	DRUNBKNOUHZKIZ-OFNKIYASSA-N	439.305	5.207	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(Cl)cc2)N1	587671731	AKMPFQDPDMPBAI-DYZYQPBXSA-N	447.573	5.414	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CBr)cc1Cl	587874642	DRGMXMXPDKULFO-UHFFFAOYSA-N	445.571	5.252	50	1	IKGF	
COc1ccc2[nH]cc([C@@]3(CCl)c4cccc(F)c4CCN3[C@H]3CCSC3)c2c1	962698753	JMTLIHLIWAKUSG-NPMXOYFQSA-N	430.976	5.162	50	1	IKGF	
C=CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H](Br)C(=O)[C@@]4(C)CC[C@@H]32)C1	1911580080	FBUNXDIHVHUNFH-QGPRHCATSA-N	437.418	5.460	50	1	IKGF	
COc1ccc(C2=C3c4cc(OC)c(OC)cc4CCN3C(=S)SS2)cc1OC	1619589	JCSMQORDTZEHEB-UHFFFAOYSA-N	447.603	5.085	50	1	IKGF	
CCN(CC)c1ccc2c(c1)OC(/N=C/c1ccccc1)=C(C#N)[C@@H]2c1ccc(Cl)cc1	66077135	XQUYXAHOGIAKHV-ULPGGUMISA-N	441.962	6.565	50	1	IKGF	
COC(=O)CSC1=C(C#N)[C@H](c2ccc(Cl)cc2)/C(=C(\O)OC(C)(C)C)C(C)=N1	103871634	PJNMINSQKHNOID-ONZPZFSWSA-N	434.945	5.124	50	1	IKGF	
CCOc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587328550	VBHVXFQJDOONNU-UPVQGACJSA-N	426.871	5.423	50	1	IKGF	
ClCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1ccccc1Br	587621156	QDXFRVMXXFFCMM-UHFFFAOYSA-N	439.538	5.975	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(C2CCCCCC2)N1	587674731	ZUNVRBOZGVMJFH-SGTLLEGYSA-N	433.203	5.683	50	1	IKGF	
C[C@H](Br)[C@]1(c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21	587845691	FLXNETIKJFGFSO-KCWFYHRYSA-N	433.184	5.211	50	1	IKGF	
COC(=O)C[C@]1(O)OO[C@](C)(C[C@H](C)CCCCCCCCc2ccccc2)C[C@@H]1C	2356611062	HSOZFFZZJNQVGR-GETZNYBYSA-N	434.617	5.984	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@@H](c3ccccc3)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4	43888117	SPGVMOVJOUDMNM-HYRNYBJRSA-N	442.474	5.515	50	1	IKGF	
C=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCOC2(CCC(Nc3ccccc3)CC2)OO1	49888750	AOJKLDCDVHUMQK-YOXBCDPKSA-N	441.571	6.855	50	1	IKGF	
CC(C)[C@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255274311	VXOZCESVZIRHCJ-ZBRJQKJXSA-N	428.657	6.474	50	1	IKGF	
N#C/C(=C/c1ccccc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	587187922	LZYVQKRHHHTYML-VBKFSLOCSA-N	434.908	5.081	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(c1ccccc1NC(=O)[C@@H](C)Cl)O2	587374407	XQDMJJXAAIODCC-PUAOIOHZSA-N	434.923	5.052	50	1	IKGF	
O=C1C[C@](CBr)(c2ccc3sccc3c2)Oc2c1ccc1c2CCCC1	587535965	QLODVDGMSWTINP-QFIPXVFZSA-N	427.363	6.036	50	1	IKGF	
Cc1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)c1	587538027	MHNCJVHHLRLXFF-NZQKXSOJSA-N	439.305	5.261	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(Cc2c(F)cccc2Cl)N1	587716782	DWEPMTCLGBJVIS-XTZNXHDOSA-N	435.139	5.592	50	1	IKGF	
Cc1ccc([C@@H](Cl)[C@@]2(c3ccc(C)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1	963521845	CTVORKLURKGYSR-FBILRYNDSA-N	435.951	5.140	50	1	IKGF	
O=C1[C@@H](Cl)[C@@H](c2ccc(Cl)cc2Cl)N1Nc1ccnc2cc(Cl)ccc12	1772610204	FUJBTZQKRJEEQZ-DLBZAZTESA-N	427.118	5.713	50	1	IKGF	
CSc1nc(NCc2ccc(Cl)cc2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	28862073	FHERWQASHHLTQG-GOSISDBHSA-N	444.391	5.794	50	1	IKGF	
CSCC(C)(C)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	586968840	KBOZSZPMIDXIRT-UHFFFAOYSA-N	425.286	6.623	50	1	IKGF	
O=C1C[C@](CBr)(c2ccc(C(F)(F)F)cc2)Oc2c1ccc1c2CCCC1	587507315	LLSURNGSRATHOZ-FQEVSTJZSA-N	439.271	5.840	50	1	IKGF	
CC(C)(C)C(=O)NCc1ccc([C@]2(CCl)NCCc3c(Cl)cc(Cl)cc32)s1	963101416	AUQXQKASYRMFKC-HXUWFJFHSA-N	445.843	5.345	50	1	IKGF	
CC(C)(C)OC(=O)N[C@@H]1CCC[C@@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587232999	FPASIUOSPFKOON-NWDGAFQWSA-N	427.439	6.381	50	1	IKGF	
Cc1ccc([C@H]2N[C@@H](c3ccc(C)cc3)[C@@H]3CCC[C@@H]2C3=NNC(=O)c2ccncc2)cc1	102427748	KTOODJPJCARHSZ-ASDGIDEWSA-N	438.575	5.286	50	1	IKGF	
CC(C)c1ccc(/C=C(C#N)/C=C2\SC(=S)N(c3ccc(CC(=O)O)cc3)C2=O)cc1	103229547	IBFVVCHRWRQQCR-OAMKOZAGSA-N	448.569	5.293	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@@]21C	169301003	UDKXRKKPBOEFRD-VKWPNYMYSA-N	432.645	5.878	50	1	IKGF	
COC(C)(C)[C@H](Br)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	586970888	LPOMMZNOTTWUHE-SNVBAGLBSA-N	430.062	5.205	50	1	IKGF	
Cc1cccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587321758	KOLRCEQSIKJDLW-JTHBVZDNSA-N	441.296	5.489	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2([C@H](C)Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587688255	KBRNGSOUUZWFDX-MSYONKMYSA-N	441.772	5.141	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(Cc3ccccc3Oc3ccccc3)[nH]c2c1	587949930	NWYCLJGYBLYYNQ-UHFFFAOYSA-N	426.410	7.603	50	1	IKGF	
Cc1ccc([C@]2(CSC#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1	961774581	HMXPYIAMOJEMFB-AREMUKBSSA-N	449.620	5.604	50	1	IKGF	
O=C(N/N=C/c1ccc(Cl)cc1)/C(=C/c1cnn(-c2ccccc2)c1)c1ccccc1	40861769	FEKWKNAOQNWSKT-QXBNKWALSA-N	426.907	5.217	50	1	IKGF	
COc1ccc(Cn2cc(/C=C(\C#N)C(=O)c3c[nH]c4ccccc34)c3ccccc32)cc1	299825391	MCRVFMCYRDTMND-XSFVSMFZSA-N	431.495	5.969	50	1	IKGF	
CCn1cc(Br)c(Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)n1	587000811	RKILLWAGWZXDKU-UHFFFAOYSA-N	431.228	5.790	50	1	IKGF	
O=C1c2ccccc2-c2c(CCCl)c(-c3ccc(Br)cc3)nc3cccc1c23	587102803	YUEHNHGTXOOWFW-UHFFFAOYSA-N	448.747	6.657	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n([C@H](C)c4ccccc4)c1C)[C@@H](C2)C3=O	587417340	LPFLSPLEBCBBNY-XRWSKCOISA-N	435.951	5.605	50	1	IKGF	
COC(=CC(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1)C[C@H](C)C(Cl)Cl	2356668767	AOEGCPSVMLZAOC-YOEHRIQHSA-N	427.397	5.246	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1ccc(C(C)(C)C)cc1)([C@H](C)Br)[C@@H](C2)C3=O	587415611	VQUDBGGTIWYPSD-PUMRXTBWSA-N	429.354	5.419	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(F)c2CBr)N1	587718746	JJXXNJZFNWLNSF-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
Cc1cc(C)c([C@]2([C@@H](C)Cl)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1C	962640618	MEGYAJUHQSWCAP-IXLXJOPFSA-N	445.050	6.230	50	1	IKGF	
Cc1c(C)c2c(c(Cc3noc(CCCC[C@H]4CCSS4)n3)c1O)CCC(C)(C)O2	45385623	GJMRMHWLQMRJRD-INIZCTEOSA-N	448.654	5.953	50	1	IKGF	
N[C@H](c1ccsc1)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587024634	DBCGUFLDJMKNAN-SNVBAGLBSA-N	434.253	6.092	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1cccc(Cl)c1	587538772	RPTVLKUHLXOMJA-RXVVDRJESA-N	445.696	5.298	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(F)c(CBr)c1	587555297	GGAZWIHYWOARAE-RXVVDRJESA-N	429.241	5.129	50	1	IKGF	
CCn1ccc2c3c(ccc21)[C@H](c1cc(Br)c(OC)c(OC)c1)C(C#N)=CO3	36403123	CBVMUTWYYNPHST-HXUWFJFHSA-N	439.309	5.373	50	1	IKGF	
CC(C)c1ccc(/C=C(C#N)/C=C2\SC(=S)N(c3ccc(C(=O)O)cc3)C2=O)cc1	103228442	WVOGVZVPLUQARN-NPPPXDBXSA-N	434.542	5.364	50	1	IKGF	
Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587116860	LKCOCRVRADMJRO-UHFFFAOYSA-N	426.720	6.293	50	1	IKGF	
COc1ccc(OC)c([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587325057	BSYQZSLZLRELPM-LADGPHEKSA-N	442.870	5.042	50	1	IKGF	
Cc1ccc([C@@H](Cl)[C@@]2(c3ccc(C)cc3)c3ccsc3CCN2Cc2ccco2)cc1	962703400	BNHGWJJHWDMAQA-KAYWLYCHSA-N	448.031	7.240	50	1	IKGF	
O=CC1=Cc2cc(S(F)(F)(F)(F)F)cc(Br)c2O[C@@H]1C(F)(F)F	1772625094	TVRJWAXFVBGWRY-JTQLQIEISA-N	433.114	6.012	50	1	IKGF	
CC(C)[C@@H](C)[C@@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356512823	FYNMKNFAKCHMLL-VOAWINTOSA-N	442.684	6.554	50	1	IKGF	
CN(CC[C@@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCCCl	42891311	MXPPEHMZRXSCMA-GOSISDBHSA-N	447.975	6.404	50	1	IKGF	
COc1ccc(CNc2nc(SC)nc3c2cnn3C[C@@H](Cl)c2ccccc2)cc1	43065397	MDRRJZBAXQKICB-LJQANCHMSA-N	439.972	5.149	50	1	IKGF	
Cc1cc(C(F)(F)F)nc2sc(C(=O)N/N=C/c3cccc4ccccc34)c(N)c12	71318493	CPUJCPPHQWRLEU-NSKAYECMSA-N	428.439	5.123	50	1	IKGF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	137675510	YERLWYOMTABZTA-JEPZXVLISA-N	430.673	7.023	50	1	IKGF	
C[C@@H](Cl)[C@@H](Cl)[C@@H](O)[C@H](Cl)[C@@H](Cl)[C@H](Cl)CCCCCC/C=C/Cl	140586020	VQLAUCXPJDIMTF-DBHKVRRXSA-N	433.074	6.497	50	1	IKGF	
Nc1ncccc1Cc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587254390	SJAYTPODRAHYBA-UHFFFAOYSA-N	429.212	5.551	50	1	IKGF	
COC(=O)C[C@]1(O)OO[C@](C)(C[C@@H](C)CCCCCCC=Cc2ccccc2)C[C@H]1C	2356542832	ALSTZYUHBBCSGR-VNRZQXBUSA-N	432.601	6.065	50	1	IKGF	
N#C[C@](CCCCl)(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1	13802194	MKWYUUGTDWIPNH-DEOSSOPVSA-N	445.434	5.884	50	1	IKGF	
O=C(NNc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)Nc1ccc(F)cc1	58506607	NRNMDJYBZVEJMN-UHFFFAOYSA-N	432.299	5.560	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@]2(C[C@H](Br)c3ccccc32)[C@H]1c1ccc(F)cc1	587324530	QYOXTXYVYVYBSE-RRPUWOKSSA-N	439.280	5.625	50	1	IKGF	
COc1ccc([C@]2(CCCCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587684580	LDMUIPQUFXGZPI-RBZFPXEDSA-N	426.757	5.394	50	1	IKGF	
CCc1cccc2c([C@@]3(CCl)N[C@@H](C)Cc4cc(Br)c(F)cc43)c[nH]c12	587686356	UMXSIPBFQYKAMU-QKVFXAPYSA-N	435.768	5.649	50	1	IKGF	
COc1ccc([C@H]2CC3=NC(C)=C(C#N)[C@H](c4cc5c(cc4Cl)OCO5)C3=C(O)C2)cc1	104033095	ZLKYNDFQJLREEL-OWJWWREXSA-N	448.906	5.803	50	1	IKGF	
CCCC[C@H]1C(=O)O[C@@H]2O[C@]3(CCCCc4ccccc4)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	169340113	VYYHWSPQTXJHED-CIJJYEBVSA-N	442.596	5.958	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(S(F)(F)(F)(F)F)cc1	587573184	YHNKRWQHVWHXID-XLIONFOSSA-N	444.377	6.753	50	1	IKGF	
CC[C@H](Br)[C@@]1(c2ccccc2)N[C@@H](C)Cc2cc(Br)c(F)cc21	587670528	LEOIIURKSURVTQ-NXXSPTCGSA-N	441.182	5.540	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(C2CCCCCC2)N1	587673951	RXCIJMKGHBEBAG-SGTLLEGYSA-N	433.203	5.683	50	1	IKGF	
C[C@H](Br)[C@@]1(c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21	587847596	LRWXOLVITAKYBO-KCWFYHRYSA-N	433.184	5.211	50	1	IKGF	
Cc1cc([C@@]2(CCCCl)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)ccc1F	962693669	GECRMHOIJLLMDV-UYAOXDASSA-N	447.831	5.154	50	1	IKGF	
Cc1cc([C@@]2(CCl)NCCc3c(Cl)cc(Cl)cc32)c(C)n1OCc1ccccc1	963115106	ZLXKQMDKNIYARD-HSZRJFAPSA-N	449.809	5.669	50	1	IKGF	
N#C/C(=C(/N)Sc1ccccc1N)c1cccc(C(O)(c2ccccc2)c2ccccc2)c1	38145322	GRXVERJBXWTLFS-SOYKGTTHSA-N	449.579	5.496	50	1	IKGF	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1nnc(CCCC[C@H]3CCSS3)o1)O2	45339906	PJLTZEYUAMXCIH-AOMKIAJQSA-N	434.627	5.807	50	1	IKGF	
BrC[C@@]1(Br)C(Br)=C(c2ccccc2)c2ccccc21	59537013	WENNSAOWWLOHFN-INIZCTEOSA-N	442.976	5.840	50	1	IKGF	
[C-]#[N+][C@]12C[C@@H](O)C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](C[C@@H](Cl)[C@]2(C)C=C)C5(C)C	96903857	JUZKIODJYIMVBI-INSWYDPJSA-N	438.999	5.167	50	1	IKGF	
Cc1nc(C)c(Cc2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)s1	587013180	YINVZYFDFVRYDK-UHFFFAOYSA-N	448.280	6.647	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1cc(C)n(Cc3ccco3)c1C)([C@H](C)Cl)CC2=O	587458936	MDGCKTVOQSPBNZ-GKVSMKOHSA-N	441.955	5.892	50	1	IKGF	
CC(C)(CCl)C(=O)Nc1cccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587497570	JFWARHBIHJUKCW-VWLOTQADSA-N	425.956	5.650	50	1	IKGF	
C[C@@H](Br)[C@@]1(c2ccc3c(c2)CCC3)CC(=O)c2ccc3c(c2O1)CCCC3	587498923	KCUJGJBEIDLURN-OYLFLEFRSA-N	425.366	5.698	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(CC23CC4CC(CC(C4)C2)C3)N1	587687124	FNQOWVLCHDIQSD-JVRBXRCWSA-N	440.828	6.163	50	1	IKGF	
CC=CC#CC#CCC=CCCCCCC=C(C=O)CCCCC=CCC#CC#CC=CC	2356621593	IYHLMHGYSZIORH-UHFFFAOYSA-N	438.655	7.681	50	1	IKGF	
O=C(CCCC[C@H]1CCSS1)NCCNc1c2c(nc3ccccc13)CCCC2	13607660	AJUUAUZWBQPTFD-KRWDZBQOSA-N	429.655	5.356	50	1	IKGF	
O=C(c1ccc(N=C=S)c2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12	13755921	CHMJGVWCVXCZLX-UHFFFAOYSA-N	441.556	5.092	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3cccnc3NCc3ccccc3)[nH]c2c1	587230768	ZCKJADXYEKGUBX-UHFFFAOYSA-N	426.414	6.894	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(OCCBr)c(Cl)c1)CC2=O	587457436	ZMERHOBFSLGNQO-LJQANCHMSA-N	439.733	5.478	50	1	IKGF	
O=C1C[C@](CBr)(c2csc3ccccc23)Oc2c1ccc1c2CCCC1	587534701	DVPANUKQIJCTRN-QFIPXVFZSA-N	427.363	6.036	50	1	IKGF	
BrCCCCCCN1c2ccc(Br)cc2Sc2cccnc21	653704649	ZFSLTURYGVDXIY-UHFFFAOYSA-N	442.220	6.402	50	1	IKGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	2356695741	UULYNHWOJRYOFT-GRFJDIJOSA-N	438.696	7.412	50	1	IKGF	
CN(C(=O)C(C)(C)C)c1ccccc1SSc1ccccc1N(C)C(=O)C(C)(C)C	13813296	JOGKYLUUTCEDQV-UHFFFAOYSA-N	444.666	6.504	50	1	IKGF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@]1(C)[C@H](CCCO)/C(=C(/C)C=O)CC[C@H]1C	238762727	GOEIPLPADMXEGG-SHHKXEFASA-N	442.728	8.526	50	1	IKGF	
CC(C)(F)[C@H](Br)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	587087183	MUIJQABNDAMSQW-SECBINFHSA-N	434.025	5.408	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1Cc1ccccc1	587498944	QZNWBKBPHCFROP-HHHXNRCGSA-N	433.979	6.132	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(CBr)cc2)N1	587672599	GNISNCHKGDZQIS-VOJFVSQTSA-N	427.155	5.281	50	1	IKGF	
CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC(=O)OCCCCBr)cc1OC2(C)C	1772594025	CDXTXOOFOAEXDG-IAGOWNOFSA-N	437.374	5.264	50	1	IKGF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356746226	DPGGKQMEXXPPJG-UZDXPJFNSA-N	430.673	6.698	50	1	IKGF	
Cc1ccc2nc(-c3ccc(N4C(=O)[C@@H](Cl)[C@H]4c4ccc(Cl)cc4)cc3)sc2c1	1662775	RUOMUWZHOSWMCW-LEWJYISDSA-N	439.367	6.620	50	1	IKGF	
C=C(CC[C@H](O)c1ccc(-c2ccccc2)cc1)[C@@H]1COC2(OO1)C1CC3CC(C1)CC2C3	43356590	KZCUTMWLVFZDOX-TYRGUFJNSA-N	446.587	6.223	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](C1CC1)([C@@H](Br)c1ccccc1F)CC2=O	587466632	MWURGCVPURRBTK-VXKWHMMOSA-N	433.317	5.734	50	1	IKGF	
CCC[C@H](Br)[C@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21	587706129	OHHXACALYLRGQL-YKHWKNEFSA-N	447.108	5.444	50	1	IKGF	
COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C(\C#N)c2ccc(OC)cc2)cc1	653794139	XJGUVOVZJAMEER-PQWZIYPTSA-N	427.500	5.956	50	1	IKGF	
CCCC=C[C@@H]1C=C[C@H](CCCCCCCC[C@]2(C)C[C@]3(C)OC(=O)C[C@@H]3OO2)OO1	2356805496	ZUVDVYNHEAFLQJ-LMQBNARESA-N	436.589	5.904	50	1	IKGF	
Cc1cc(C)c([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1CCl	587325672	GPULQRQAMBNCAL-AOYPEHQESA-N	438.926	6.470	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@@H](Br)c3ccccc32)N1	587685526	UBBQNOSOQRCUSU-RUHJCQMXSA-N	425.139	5.206	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(OCCCCl)cc2O)N1	587686599	VYBXYPNYZXZNCE-MPBGBICISA-N	442.756	5.099	50	1	IKGF	
C[C@](O)(COc1ccc(C#N)c(F)c1)C(=O)Nc1cccc(S(F)(F)(F)(F)F)c1	1857551229	KYPKGUIWBTTXOE-KRWDZBQOSA-N	440.365	5.123	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](C)([C@H](Br)Cc1c(F)cccc1F)CC2=O	587465602	IZYRLPDQWWKQAP-CTNGQTDRSA-N	439.296	5.353	50	1	IKGF	
C[C@@]1([C@@H](Br)Cc2c(F)cccc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587503369	GOWGACLJVIYHDK-UNMCSNQZSA-N	435.308	5.574	50	1	IKGF	
CC1(C)C[C@H]2[C@H](C=C(C=O)[C@]3([C@H]4Oc5ccccc5C(=O)[C@@H]4C(=O)c4ccco4)C[C@]23C)C1	587601412	FUTWZRFGAOQTOS-VBNYDJQKSA-N	444.527	5.310	50	1	IKGF	
CC[C@H](Br)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587874952	KZMCNWQMHKZCCW-SFHVURJKSA-N	439.180	5.550	50	1	IKGF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587960800	CAXAWRNPUYHPRG-JGVFFNPUSA-N	433.240	6.141	50	1	IKGF	
O=C(N/N=C/c1ccc(NC(=O)C2CCCC2)c2ccccc12)c1ccc(O)c(Cl)c1	13492719	ZXZKLMNZJAUNLG-VULFUBBASA-N	435.911	5.091	50	1	IKGF	
CC(C)[C@@H](C)/C=C\[C@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255274306	VXOZCESVZIRHCJ-MZTSGKKLSA-N	428.657	6.474	50	1	IKGF	
Cc1ccc([C@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)o1	587324133	WGTRSYNVTOLDFP-CTNGQTDRSA-N	431.257	5.082	50	1	IKGF	
N#CSC[C@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609089	USHOUWPYROGKNM-ZEQKJWHPSA-N	439.492	5.617	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2c(F)cccc2F)N1	587723311	WTJHDSUPZCZPFO-XYZCENFISA-N	449.108	5.039	50	1	IKGF	
Br[C@H]1CCCc2ccccc2[C@]12c1ccsc1CCN2Cc1cccnc1	962995055	DYPCKQAZZIYRNX-GOTSBHOMSA-N	439.422	5.545	50	1	IKGF	
COc1cccc2c3c(cnc12)CCN[C@@]3(c1ccc(Cl)cc1)[C@H](C)Br	963060731	WJCAYPXAPKHHKO-YEJXKQKISA-N	431.761	5.070	50	1	IKGF	
CC(=O)O[C@@H]1CC(C)(C)[C@@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=O)[C@@](C)(O)C1	2356284130	OYGIUOYIRLEKJF-SLQPCKNISA-N	426.597	5.812	50	1	IKGF	
CC(C)[C@H](C)[C@H](C)C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356609052	ZCQZIDOFCDVBNA-SEXQBVGKSA-N	444.700	6.944	50	1	IKGF	
CN(C)CCOc1ccc(/C(=C(/CCCCl)c2ccccc2)c2ccc(O)cc2)cc1	14978646	NJYHQVPRPYSYGP-RQZHXJHFSA-N	435.995	6.311	50	1	IKGF	
CCCSSN(C(=O)c1ccc(Cl)cc1)N(C(=O)c1ccccc1)C(C)(C)C	103204841	LHOPWBSNYIHYJP-UHFFFAOYSA-N	437.030	6.345	50	1	IKGF	
CSc1nc(NCc2ccccc2)c2cnn(C[C@@H](Cl)c3ccc(F)cc3)c2n1	28862102	GGEDDOAPJMUBJS-GOSISDBHSA-N	427.936	5.280	50	1	IKGF	
CCCCCCCC(=O)NCCCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587228501	QURRHXFYKCIXHB-UHFFFAOYSA-N	427.483	6.630	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1ccc(CC(C)C)cc1)([C@H](C)Br)[C@@H](C2)C3=O	587413256	GGHYESLRJMSERY-FAHJTYSBSA-N	429.354	5.320	50	1	IKGF	
CC(C)c1ccc(OC[C@@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587543067	IPINLWMXRNTXQL-RCZVLFRGSA-N	438.907	5.534	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCl)c1ccc(Cl)c(Cl)c1	587544184	NAHZONVRAIJWOZ-WIYYLYMNSA-N	435.690	5.795	50	1	IKGF	
C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1	15157001	DFTUPAXJLNIGJB-XLTVDXTOSA-N	448.647	6.904	50	1	IKGF	endogenous,in-man
CC(C)[C@H](C)/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	42852459	VXOZCESVZIRHCJ-MHYGKUMZSA-N	428.657	6.474	50	1	IKGF	
O=C(Cl)c1ccc2c(c1)C(=O)c1ccccc1[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587497808	MQHVMRFVXKNYAI-MHZLTWQESA-N	442.898	5.398	50	1	IKGF	
COc1ccc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OCCCCl	587687280	ZMWSWMPHWRNEAV-YUNKPMOVSA-N	442.756	5.228	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(CBr)c(F)c2)N1	587726687	YUFAIUFCUVYWIW-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
Fc1cc(S(F)(F)(F)(F)F)ccc1[C@@H]1NCCc2cc(-c3ccccc3)ccc21	962661958	BFQULJYQNORKMZ-OAQYLSRUSA-N	429.429	7.385	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(CCl)c1cc(C)n(-c2ccc(C)cc2C)c1C	963221411	AITHNSLVQKXNKB-PIKZIKFNSA-N	435.055	6.850	50	1	IKGF	
CCOc1ccc([C@]2([C@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587323650	LRGLGWLEQOBISB-RKPBBICVSA-N	440.898	5.812	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1cc(-c3ccc(Cl)cc3)no1)O2	587375092	QUNBPNMJQPXROU-HXUWFJFHSA-N	447.716	5.141	50	1	IKGF	
Cc1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)c1	587538028	MHNCJVHHLRLXFF-OFNKIYASSA-N	439.305	5.261	50	1	IKGF	
CC(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)CCC[C@]21C	2356847353	TWXPOARCCJUPIC-DMDYGQEQSA-N	435.520	5.974	50	1	IKGF	
COc1cc([C@@H]2C(C#N)=C(C)N=C3C[C@@H](c4ccccc4)CC(O)=C32)cc(OC)c1OC	103544510	WZWQCZLJESKANZ-MZNJEOGPSA-N	430.504	5.438	50	1	IKGF	
FC(F)(F)c1cc([C@@H]2NCCc3cccc(-c4ccccc4)c32)ccc1CBr	962675590	XNSYTPWEPFGLOK-QFIPXVFZSA-N	446.310	6.502	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](C=C(C)CC=CC(C)C)O3)O[C@@H]2C=C1C	2356425073	FCLKORKHENJDLC-ACFIUOAZSA-N	440.580	5.389	50	1	IKGF	
CC(C)(C)[Si](C)(C)OCc1ccc(-c2c3c(cc4ccc(Cl)cc24)CCC3=O)cc1	206060615	DDKPKMYABYXEHP-UHFFFAOYSA-N	437.055	7.811	50	3	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(-c3ccc(C)c(F)c3)c1C)O2	587385169	MJTAIHFKYNPIOR-XMMPIXPASA-N	426.919	5.532	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)c1ccccc1Cl	587538318	PAYQGSKSOCVCCN-WIYYLYMNSA-N	445.696	5.298	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CSC#N)(c2ccc3ccccc3c2)N1	587848722	XRCMOYJBMUEPAB-FPTDNZKUSA-N	441.369	5.733	50	1	IKGF	
CC(C)C1=C[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)OOC1	2356385797	ZZGAJQHPTXIJPH-OIJDUZDVSA-N	428.657	6.475	50	1	IKGF	
CC[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356600120	ATCFNZAMMARYGL-IPWSDACKSA-N	444.700	7.088	50	1	IKGF	
N/C(=N\c1ccc(CCNC(=O)CCCC[C@H]2CCSS2)cc1)c1cccs1	13441936	CRTPLFSXMWNELU-SFHVURJKSA-N	433.668	5.158	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@]21C	195307669	JHRNDQFGELFISF-SBLYRQDOSA-N	432.645	5.734	50	1	IKGF	
CC(C)(F)[C@@H](Br)c1nc2c(Br)ccc(Br)c2[nH]1	587087316	OJGFBGPHGUEDBO-VIFPVBQESA-N	428.925	5.272	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)CCc1ccccc1	587537393	DSIWFJJJXVUFLK-REWPJTCUSA-N	439.305	5.120	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@H](C)Cl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587543333	KHSCKSBKCUZKIY-PZQJFTFDSA-N	433.891	5.666	50	1	IKGF	
CCc1c(C(=O)CCl)[nH]c(C)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587682170	BQMMULVRJUTSCM-SBKAZYGRSA-N	441.772	5.006	50	1	IKGF	
CC(C)[C@H](C)[C@@H]1C[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@@]5(C)C3=CC[C@]12C)OO4	2356394002	ZYZIOSFBJJEPOW-ILXGAOMVSA-N	440.668	6.474	50	1	IKGF	
C=C(c1ccc(-c2ccccc2)cc1)[C@H]1CCOC2(CCC(=CC(=O)OCC)CC2)OO1	49878412	WTHAJNUFAYMSDP-CSMDKSQMSA-N	434.532	5.864	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(-c3ccc(F)cc3)c1C)CC2=O	587472423	QFEJPYOAMIEULB-RUZDIDTESA-N	441.930	5.991	50	1	IKGF	
CC(C)c1ccc([C@]2(CCl)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(C(C)C)c1	963222535	GRFPQHSXQGQZET-RSXGOPAZSA-N	436.983	5.563	50	1	IKGF	
O=C(N/N=C/c1ccc(F)cc1Cl)Nc1ccc(Oc2cc[nH]c3nccc2-3)c(F)c1	1857774359	JXGSLUCKHXOBSI-LUOAPIJWSA-N	441.825	5.394	50	1	IKGF	
O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(Cc2cccc(Oc3ccccc3)c2)CC1	72108790	XWZRPSUOPDVIFG-UHFFFAOYSA-N	432.476	5.841	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@@]21C	102193104	MYGVFTXYMVTPHM-BXKIDZFASA-N	428.657	6.785	50	1	IKGF	
N[C@@H](Cc1cccc(C(F)(F)F)c1)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587113017	JAHXTYIZULTGMK-LBPRGKRZSA-N	431.352	6.482	50	1	IKGF	
FC(F)(F)c1cccc2c1[C@H](CCCCCCBr)NCC21CCOCC1	962949804	DCESAFJXIKCCOK-KRWDZBQOSA-N	434.340	5.743	50	1	IKGF	
CC1=C[C@H](O)CC(C)(C)[C@H]1/C=C/C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C\C=C(\C)C=O	13397695	SPBPMWXNKPPVSX-CDXONYHNSA-N	432.648	7.549	50	1	IKGF	endogenous,in-man
C=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@@]21C)OO4)C(C)C	255273397	VOEURUAYFJJHCX-WBSGOERWSA-N	426.641	6.538	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3cc(Cl)ncc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587055827	NIKOLZBZEDVQCY-AUWJEWJLSA-N	442.737	6.390	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(OC)c(OC)c1)([C@@H](C)Br)CC2=O	587456266	LVJWJXJMEHGCSZ-DMZKTXOQSA-N	449.341	5.006	50	1	IKGF	
CCOc1ccc([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CCl	587685352	PTLRVBXRXHMFJA-MPBGBICISA-N	426.757	5.523	50	1	IKGF	
ClCCC[C@@]1(c2ccc(Cl)c(Cl)c2)NCCc2cccc(-c3ccccc3)c21	962674484	XTIMBTQPSYQWCH-DEOSSOPVSA-N	430.806	7.069	50	1	IKGF	
CC1(C)[C@H]2CC[C@@]1(CBr)[C@]1(C2)c2ccsc2CCN1Cc1cccnc1	962995317	FXJPMNQATYFLMT-HSQYWUDLSA-N	431.443	5.618	50	1	IKGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si](C)(C)C(Cl)Cl	195476234	WVMPJMHPQUXFKS-BQLVWXCYSA-N	437.483	5.573	50	1	IKGF	
Cn1nc(-c2ccc(F)c(F)c2)cc1-c1nc2cc(S(F)(F)(F)(F)F)ccc2[nH]1	587147502	PFHNHGULJOZCKC-UHFFFAOYSA-N	436.356	6.566	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587331231	IWYAWXORNJOWJL-PTDPWNNISA-N	432.825	5.691	50	1	IKGF	
N#CSC[C@]1(c2sccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609938	AWBLXFGHJBXHRR-UZLBHIALSA-N	429.906	5.178	50	1	IKGF	
CCCn1c(C)cc([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587687766	HVMAZKFUZOMWKD-ODXCJYRJSA-N	427.789	5.433	50	1	IKGF	
COc1ccc(/C=C(\C#N)[C@]2(C(C)(C)C)N[C@@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1	962732022	VYQSMNLXAJEUFN-DNMMUFNISA-N	442.481	5.189	50	1	IKGF	
O=C(N/N=C/c1cccc(O)c1)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1	28640286	AFIZYVRTENZJOX-LQKURTRISA-N	425.532	5.172	50	1	IKGF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4)C(C)C	255196949	ATCFNZAMMARYGL-RLYIJJBNSA-N	444.700	7.088	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCC3C4CC5CC(C4)CC3C5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	299818445	VRRNVNONUMWOLO-PBOXXWQKSA-N	432.601	5.283	50	1	IKGF	
CC(C)(C)OC(=O)N[C@H]1CCC[C@@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587232925	FPASIUOSPFKOON-RYUDHWBXSA-N	427.439	6.381	50	1	IKGF	
Cc1cc([C@@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1F	587713952	DOWWXYGSDHAVOW-BBATYDOGSA-N	445.145	5.208	50	1	IKGF	
CN(C)C(=O)c1ccc2c(c1)[C@H](c1cc(Cl)cc(S(F)(F)(F)(F)F)c1)NCC2	962928846	SZNWGKFHSOIDMI-KRWDZBQOSA-N	440.865	5.934	50	1	IKGF	
C=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O)c1ccoc1	195097720	ZQIIEKIIRWLDRH-NRAAZAKSSA-N	432.721	7.502	50	1	IKGF	
COc1ccc2c(c1)[C@@]1(CCO2)C[C@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586918329	WQEIPVWWYJFUHV-IFXJQAMLSA-N	432.414	6.437	50	1	IKGF	
COc1cncc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c12	587055800	MVOUYVBGHGHJFO-OVCLIPMQSA-N	438.318	5.745	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](C(=O)Cl)(c2c[nH]c3ccccc23)[C@@H]1c1ccc(F)cc1	587323533	KVUSQRNAEXSIKK-QPPBQGQZSA-N	435.838	5.032	50	1	IKGF	
COc1cc2c3c(c1)O[C@@]([C@@H](C)Br)(C14CC5CC(CC(C5)C1)C4)[C@@H](C2)C3=O	587412860	DCBMNEQGWRZJLH-WZRAVEDRSA-N	431.370	5.181	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](C)([C@H](Br)Cc1c(F)cccc1F)CC2=O	587465605	IZYRLPDQWWKQAP-TZIWHRDSSA-N	439.296	5.353	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cccc(OC(F)F)c1)CC2=O	587466221	MOALHTGWNMMEPV-HXUWFJFHSA-N	441.268	5.202	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2cc(Cl)sc2Cl)N1	587847065	WCZWMHLZFQRITA-NZFNHWASSA-N	443.596	5.973	50	1	IKGF	
COc1ccc(/C(Cl)=C/C=C(\C#N)C(=O)c2c[nH]c3ccc(Br)cc23)cc1	1772612957	GVHDQDIATITDJC-BCWWWXFISA-N	441.712	5.852	50	1	IKGF	
O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccc(Oc2cc[nH]c3nccc2-3)cc1	1857649639	GYDKGCZLHRQNJV-RPPGKUMJSA-N	440.290	5.769	50	1	IKGF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(c1nc(CCCCC[C@H]3CCSS3)no1)O2	45354087	WBUOQQPYXLUZDR-GAJHUEQPSA-N	448.654	6.197	50	1	IKGF	
O=C(CSc1nnc(-c2cccc(N=C=S)c2)o1)c1ccc(Br)cc1	73167384	CCPBYDVZQRHHJB-UHFFFAOYSA-N	432.324	5.208	50	1	IKGF	
C[C@@H]1[C@@H](O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@]1(C)CC[C@H]([C@H](C)C/C=C/C(C)(C)OO)[C@@]1(C)CC3	255288150	ZZPZKMYPOIZSRW-HRRPNDSYSA-N	444.700	7.557	50	1	IKGF	
COc1ccc([C@@]2(CCCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587327043	OENWPPORNNVJKI-LADGPHEKSA-N	426.871	5.423	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCCl)(c1ccc(Br)cc1N)CC2=O	587457499	JDKCLKPZRFHGHX-FQEVSTJZSA-N	438.749	5.179	50	1	IKGF	
O=C1C[C@](c2ccccc2)([C@H](Br)c2ccccc2)Oc2c1ccc1c2CCCC1	587501274	WUISMRWDPVVKED-FTJBHMTQSA-N	447.372	6.562	50	1	IKGF	
CCOC(=O)c1c([C@@H](C)Br)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626105	PGBAMLVIDHTEEI-ZCFIWIBFSA-N	432.158	5.838	50	1	IKGF	
Fc1ccc(-c2ccccc2-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1F	587144750	DFRGMDYJZPLSIL-UHFFFAOYSA-N	432.364	7.833	50	1	IKGF	
Cc1ccc(C)c([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1	587537501	GKEBBUPGNANEAZ-OFNKIYASSA-N	439.305	5.261	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2([C@H](C)Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587688256	KBRNGSOUUZWFDX-OUWCAGMASA-N	441.772	5.141	50	1	IKGF	
CC(C)c1ccc2c(c1)CC[C@H]1[C@]2(C)C[C@H](O)C[C@@]1(C)C(=O)Oc1ccc([N+](=O)[O-])cc1	2356821031	OCRGCBRKUWEULT-XOEVLYMDSA-N	437.536	5.305	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3ccc(Cl)nc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587055538	LLLHCMUWUGPAEZ-ZROIWOOFSA-N	442.737	6.390	50	1	IKGF	
Cc1cc([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(Cl)cc1F	587713217	BUFDCUIMURYWBL-YPMLDQLKSA-N	435.139	5.706	50	1	IKGF	
CC1(C)CC(=C[C@@H]2CC[C@@]3(C)[C@H]2[C@@](C)(O)CC[C@H]3Br)CC[C@H]1Br	2356397163	IPTFWOYTNXBMID-QBQUYHJNSA-N	448.283	6.227	50	1	IKGF	
C[C@H](Nc1cccc(Oc2ccccc2)c1)C(=O)N/N=C/c1c(Cl)cncc1Cl	201287293	LBHZZDVMWFZSMW-BKUHRTFNSA-N	429.307	5.131	50	1	IKGF	
C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	255263967	RYHMCEZDZZBPAQ-NNENYQEDSA-N	440.712	7.204	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3ccc(Cl)nc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587055530	LLLHCMUWUGPAEZ-NTEUORMPSA-N	442.737	6.390	50	1	IKGF	
N#CSC[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587369624	MKFVMOCRRZCCLT-GGAORHGYSA-N	439.895	5.653	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cc(Cl)cc(Cl)c1)CC2=O	587456436	OTRMOMGDKJDMNS-IBGZPJMESA-N	444.152	5.907	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1ccc(C2CCCCC2)cc1	587546693	XGCWPUBYWYVNEC-IGKIAQTJSA-N	448.946	6.536	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1C	587672731	HMVBGIHARMZFBW-YJYMSZOUSA-N	441.182	5.378	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(CBr)ccc2F)N1	587715101	HBQCEIAZQRTUMM-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
Cc1ccc([C@]2(CCCCCl)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962983653	ZAFNYCGKWFMBND-UTKZUKDTSA-N	428.306	5.178	50	1	IKGF	
C[C@H](CCCCCCC/C=C/C=C/c1ccccc1)C[C@]1(C)C[C@](C)(CC(=O)O)OO1	49878172	QEZFUJABTFESFF-FYFQWBRPSA-N	428.613	7.357	50	1	IKGF	
N#CC1=C(N)Oc2ccc(Sc3nc4ccccc4[nH]3)cc2[C@@H]1c1ccc(Cl)cc1	64446985	VLGUCLURVXHEOV-NRFANRHFSA-N	430.920	5.586	50	1	IKGF	
O=C(NCCCCl)Oc1ccc(Cl)cc1C(=O)Nc1ccc(C(F)(F)F)cc1	473135489	IPPVIQCMZWFPBU-UHFFFAOYSA-N	435.229	5.328	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cc(C)c(OC)cc1C)CC2=O	587455896	HMABFPKCANLDPS-QFIPXVFZSA-N	433.342	5.226	50	1	IKGF	
[C-]#[N+][C@]12[C@H]3O[C@H]3C(C)(C)c3[nH]c4cccc5c4c3[C@]1(O)[C@H](C[C@@H](Cl)[C@]2(C)C=C)C5(C)C	85599933	LYCKQMCCONKVPQ-CXGOSFSJSA-N	436.983	5.183	50	3	IKGF	
FS(F)(F)(F)(F)c1cc(Br)c2[nH]c(-c3ccoc3C3CC3)nc2c1	586900561	BAPZZNCUKUQNCS-UHFFFAOYSA-N	429.208	7.120	50	1	IKGF	
N#C/C(=C/c1ccccc1)c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1	587188929	WSNOBSOAWLBXMH-VBKFSLOCSA-N	434.908	5.081	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(CCBr)cc2)N1	587673958	RYBDHLUZNULPJD-BUXKBTBVSA-N	441.182	5.323	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)([C@H]2Cc3ccccc32)N1	587674326	WALJHDPGXIJTHV-VZMUKZCBSA-N	439.166	5.053	50	1	IKGF	
COc1cc(OC)c([C@@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CCl	587685137	NVDGEZZJKDNXHP-BIBXISHDSA-N	442.756	5.142	50	1	IKGF	
N#C/C(=C/C=C/c1ccccc1)c1nc(-c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cs1	587923226	WMCGUFKMEQRPHG-VMGASSTCSA-N	447.538	7.718	50	1	IKGF	
C[C@@H](CC=CC(C)(C)O)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356788739	CJTGWLKWIUSWQT-GPUYSJCOSA-N	430.629	5.343	50	1	IKGF	
COOC1(OOCCCCCCOC2CCOCC2)CCCCCCCCCCC1	38158827	OANRRCUYEPVHAD-UHFFFAOYSA-N	430.626	6.270	50	1	IKGF	
O=C1CCC[C@@H](c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)CC1	586885081	VWQXQNFSEOIPLA-MRVPVSSYSA-N	433.240	6.600	50	1	IKGF	
O=C1C[C@@](c2ccccc2)([C@@H](Br)c2ccccc2)Oc2c1ccc1c2CCCC1	587501277	WUISMRWDPVVKED-IZZNHLLZSA-N	447.372	6.562	50	1	IKGF	
CC[C@@H](c1ccccc1)[C@]1(c2ccc(OCCCl)cc2)NCCc2c(C(=O)O)cccc21	963119435	FBQJEIHPWSLESU-IGKIAQTJSA-N	449.978	5.586	50	1	IKGF	
COc1ccc2[nH]cc(C(=O)/C(C#N)=C/C=C(\Cl)c3ccc(Br)cc3)c2c1	1772618441	FFEVLLQFVVQQOS-BCWWWXFISA-N	441.712	5.852	50	1	IKGF	
Cc1cnccc1-c1nc(-c2ccccc2F)c2c(n1)[C@]1(C)C=C(C#N)C(=O)[C@H](C)[C@H]1CC2	1911571616	ZQPNNAKDHKLGBK-YIPKYWMUSA-N	438.506	5.142	50	1	IKGF	
CC=CC=CCCCCCCCCCCCCC[C@]1(OC)C=C[C@H](CC(=O)OC)OO1	2356486955	JYPVJTWYQWZBBU-AOYPEHQESA-N	436.633	6.982	50	1	IKGF	
CC(C)=CCCC(C)=CC[C@@]12OC(C)(C)[C@@H](Cl)C=C1C(=O)c1c(O)cc(O)cc1C2=O	2356632344	KHMPPAOMVRXPHR-NBGIEHNGSA-N	444.955	5.641	50	1	IKGF	
CCCC[C@H]1C(=O)O[C@H]2O[C@@]3(CCCCc4ccccc4)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3	43328145	VYYHWSPQTXJHED-INIUYGQCSA-N	442.596	5.958	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccccc2CCBr)N1	587673488	NFYKMOCRESREPX-ZMZPIMSZSA-N	427.155	5.149	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H](Br)c3ccccc32)N1	587685524	UBBQNOSOQRCUSU-RHXQLXPWSA-N	425.139	5.206	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H]([C@@]23C[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C=C3C=O)N1	587817862	FDLBMAMQSNTVOQ-AAXDXFROSA-N	446.404	5.751	50	1	IKGF	
CC(C)[C@@H](Br)[C@]1(c2ccccc2)NC2(CC2)Cc2ccc(Br)cc21	961613924	IPFPVZKQAIMKII-TZIWHRDSSA-N	449.230	5.791	50	1	IKGF	
CC(C)c1ccc([C@@]2(CBr)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1	962759505	BSWMLUFTSZPNMG-AZUAARDMSA-N	440.303	5.094	50	1	IKGF	
CCCCCCCCNC(=O)/C(C#N)=C/c1cn(CCCN2CCCCC2)c2ccccc12	95593528	NQVHRCKFKRXPPN-DARPEHSRSA-N	448.655	5.901	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(-c4ccc(C)c(F)c4)c1C)[C@@H](C2)C3=O	587427355	SVFCXJBJXKYAKR-NBGIEHNGSA-N	439.914	5.432	50	1	IKGF	
O=C(CCl)Nc1ccc(Cn2nc(-c3ccc(Oc4ccccc4)cc3)cc2CO)cc1	1857546208	VAJNCPNDWPSXKS-UHFFFAOYSA-N	447.922	5.060	50	1	IKGF	
CC1=C(CC[C@@H](C)CCl)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12	473167265	GZPNVUOEQPCQMJ-HHDPKDEQSA-N	447.059	6.331	50	1	IKGF	
Fc1c(F)c(F)c(/C=C/c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c(F)c1F	587134483	LXLFMRRWGGYPHL-DUXPYHPUSA-N	436.274	7.086	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1cc(C)n(-c3ccccc3)c1C)([C@@H](C)Cl)CC2=O	587457703	BJMKQSZQPBTUBE-DWXRJYCRSA-N	437.967	6.240	50	1	IKGF	
CC(C)c1ccc(OC[C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587688978	OMSMSSJXECJFFQ-SZNDQCEHSA-N	440.784	5.759	50	1	IKGF	
CCCCCCc1ccc([C@]2(CCl)c3ccsc3CCN2Cc2cccnc2)cc1	962991869	FSXMDBJRXZDFDF-AREMUKBSSA-N	439.068	6.807	50	1	IKGF	
COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CCC=C(C)CCC(=O)C(C)(C)CCCC(C)=O)OO1	2356333487	RLNZNXBQJCWOKE-TYBLODHISA-N	438.605	5.526	50	1	IKGF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356578540	VXOZCESVZIRHCJ-BQNMHKNFSA-N	428.657	6.474	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@@]5(C)C3=CC[C@@]12C)OO4	2356618102	FWPYIYVSYQRISA-SNNLXVLRSA-N	426.641	6.394	50	1	IKGF	
C[C@@]1(c2ccc(Br)cc2)CC(c2ccc(Br)cc2)=CC(N)=C1C#N	40614188	GMUGAFMLOCCOHL-FQEVSTJZSA-N	444.170	5.693	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc([C@H]3Nc4ccc(Cl)cc4[C@H]4C=CC[C@H]43)[nH]c2c1	587078157	JJIBRYWYLGIUOP-JCGVRSQUSA-N	447.860	7.700	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccc4ccc(Cl)c(Cl)c4n3)nc2c1	587083189	JPRBQAMEYFGAGK-UHFFFAOYSA-N	440.224	7.742	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(c2ccccc2F)[C@H]1c1ccc(F)cc1	587328711	CAOHWOVLHYASPL-RBBKRZOGSA-N	445.259	5.320	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1c[nH]c3ccccc13)([C@@H](Cl)c1ccccc1)CC2=O	587458189	HLHCMUJDFQPTBT-SVBPBHIXSA-N	445.946	6.667	50	1	IKGF	
CCCC(=O)Nc1ccc([C@]2([C@H](C)Cl)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587460181	RXVRQGOIKAMMGU-IZHWHUGBSA-N	429.944	5.571	50	1	IKGF	
Cc1csc(-n2c(C)cc([C@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)n1	587535899	PGFQHXQAMKEIBX-XMMPIXPASA-N	440.996	5.837	50	1	IKGF	
COc1ccc2[nH]c(C)c([C@]3(CCl)Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)c2c1	587541610	CLXJBTTWIJLHIK-RDGATRHJSA-N	449.890	5.286	50	1	IKGF	
CCN(CC)c1ccc(-c2nn(-c3ccc(SC#N)cc3)c(=O)c3ccccc23)c(O)c1	587671324	VHSVLBQKUOCJSR-UHFFFAOYSA-N	442.544	5.178	50	1	IKGF	
CC(C)C[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@@]12C)OO4	2356800220	PVMGMXXMQFKWFG-KOBICMIMSA-N	440.668	6.784	50	1	IKGF	
O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3cccc([N+](=O)[O-])c3)ccc2O)N1c1ccc(F)cc1	28702207	OSEIQGWIARQFJF-QQIVJABXSA-N	440.818	5.550	50	1	IKGF	
O=C1C[C@@](CBr)(c2cc(F)c(F)c(F)c2)Oc2c1ccc1c2CCCC1	587509352	ZBPJYXVBYWNWNS-HXUWFJFHSA-N	425.244	5.238	50	1	IKGF	
COc1ccc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCCCCl	587547376	ZTZJOCXFMMQSMX-XUZZJYLKSA-N	440.879	5.111	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2cccc(Cl)c2)N1	587673122	KLSPORNBPGHIMX-QGHHPUGFSA-N	447.573	5.414	50	1	IKGF	
COc1ccc(-c2cccc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c2)cc1	587934890	HQEQNPUEBAVTMC-UHFFFAOYSA-N	426.410	7.563	50	1	IKGF	
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4)C(C)C	1857747758	ATCFNZAMMARYGL-IOKNQEHJSA-N	444.700	7.088	50	1	IKGF	
O=C(CCl)N[C@@H](Cc1c[nH]c2ccccc12)c1nc2ccc(Oc3ccccc3)cc2[nH]1	587009596	NAIQTVVPBIOCEO-QHCPKHFHSA-N	444.922	5.475	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCl)c1cccc(C(F)(F)F)c1	587543927	CTSIUAWWYIRIEN-WIYYLYMNSA-N	434.797	5.507	50	1	IKGF	
C[C@@]1(c2cc(F)cc(S(F)(F)(F)(F)F)c2)N[C@H](C(=O)O)Cc2cccc(F)c21	962911250	ZEPCNDKIVAZCGR-YOEHRIQHSA-N	429.357	5.485	50	1	IKGF	
O=C1c2ccccc2-c2c(Cc3ccccc3)c(CBr)nc3ccc(O)c1c23	586983957	DWTAIJOUVCITCL-UHFFFAOYSA-N	430.301	5.638	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](Br)Cc1cccc(Cl)c1F)O2	587386254	UYRURZAIXVMZFW-APWZRJJASA-N	426.713	5.100	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)ccc2CBr)N1	587731388	ZHSZJZXLRFZNFP-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
CC(=NCCSSCCN=C(C)C1=C(O)C[C@@H]2[C@@H]1C2(C)C)C1=C(O)C[C@H]2[C@H]1C2(C)C	2356868602	XDQWOAYFSJBOSW-WGKKAQPQSA-N	448.698	6.266	50	1	IKGF	
CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(/C=N/NC(=O)c3ccccc3)c2c1	40423499	AWTKPBRJTWFFOD-MTDXEUNCSA-N	425.532	5.950	50	1	IKGF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@]21C)OO5	257422045	FZOPHVRKJMCTDV-QGUSACDASA-N	444.656	6.021	50	1	IKGF	endogenous,in-man
CCOc1ccc([C@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CCl	587685356	PTLRVBXRXHMFJA-YUNKPMOVSA-N	426.757	5.523	50	1	IKGF	
Fc1cccc2c1[C@](CBr)(c1cc(Cl)c(F)c(Cl)c1)N1CCC[C@@H]1C2	963095755	DOZMXXQYCXQDRZ-YJYMSZOUSA-N	447.150	5.931	50	1	IKGF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356655197	ZXLHLARUMBTBPX-RJKWBYLOSA-N	446.716	7.493	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(-c4ccc(Cl)cc4)c1C)[C@@H](C2)C3=O	587419757	ZITYVWAQGVEXKL-GBXCKJPGSA-N	442.342	5.638	50	1	IKGF	
C=C(C)[C@H](Cc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2)OO	85848094	CKNDFQDIEXGCEU-IBGZPJMESA-N	436.460	5.032	50	1	IKGF	biogenic
CCOc1ccc([C@]2([C@@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587323647	LRGLGWLEQOBISB-OJJCTEDXSA-N	440.898	5.812	50	1	IKGF	
CC[C@H](Br)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587537380	DNVVVQHBFQBORI-MZKRTTBSSA-N	439.305	5.423	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(S(F)(F)(F)(F)F)c2)N1	587739105	UGXWUCYQRQUJDY-JDNHERCYSA-N	446.254	6.869	50	1	IKGF	
CCCCC/C=C\C/C=C\C/C=C\C[C@H](I)[C@H]1CCCC(=O)O1	14724154	FCRONHVVGUHKJB-SWFISBABSA-N	430.370	6.305	50	1	IKGF	
CC1=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)c2ccccc2C1=O	84617958	NIGYKKXICQUSEM-UHFFFAOYSA-N	447.494	5.376	50	1	IKGF	
Cc1nc2cc(Cl)c(Cl)cc2n1CCC(=O)N/N=C/c1c(O)ccc2ccccc12	96929701	ZVZXHOAILXWYIN-BRJLIKDPSA-N	441.318	5.051	50	1	IKGF	
COc1ccc([C@@H]2CC3=NC(C)=C(C#N)[C@@H](c4ccc(Br)cc4)C3=C(O)C2)cc1	103995540	JNELOFWAFFHZGE-UZUQRXQVSA-N	449.348	6.183	50	1	IKGF	
OCc1ccc(F)c(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c1	587140126	GYWPDRAPXSDAOL-UHFFFAOYSA-N	447.198	6.281	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1(CCl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587326989	NTBTVNHWKQZGOJ-ZCYQVOJMSA-N	435.882	5.814	50	1	IKGF	
CCCCCC(=O)Nc1ccc([C@@]2(CCl)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587419800	ZPBCLABASVFCTR-NTKDMRAZSA-N	427.928	5.096	50	1	IKGF	
O=C1c2ccccc2[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccc(CCl)cc21	587499448	TUZUOVVTMFYRFB-HHHXNRCGSA-N	428.915	5.758	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc(C(C)(C)C)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542228	GEYMBNYNKWGEHQ-YZKRRQQXSA-N	436.935	6.174	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2([C@@H](C)Cl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587544849	PCWMWGBAEJXSDY-QQQUVDROSA-N	439.895	5.024	50	1	IKGF	
CCC[C@@H]1C=C[C@H](C=CCCCCCCCC[C@]2(C)C[C@@]3(C)OC(=O)C[C@H]3OO2)OO1	2356798721	SURQDOVQHNRVIS-BIUHSKNTSA-N	436.589	5.904	50	1	IKGF	
Cl[C@@H](Cn1ncc2c(Nc3cccc(Br)c3)ncnc21)c1ccccc1	96272520	DGUCATVGNKWMHQ-KRWDZBQOSA-N	428.721	5.313	50	1	IKGF	
C=C1CC/C=C(\C)CCC2=C(C)C(=O)O[C@H]2/C=C(/C)CC[C@@H]1OC(=O)NCCCCl	169315271	YXMUSQXFBQQFCT-TZFVDYKASA-N	435.992	5.755	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@]21C	195307696	JHRNDQFGELFISF-NTACQDCLSA-N	432.645	5.734	50	1	IKGF	
Cc1ccc([C@]2([C@@H](C)Br)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587670493	KZFITHFZIBUHNI-VPZZIHKRSA-N	441.182	5.458	50	1	IKGF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356805240	ZQKSMROZLANLBC-ZZEMIZHFSA-N	432.689	7.103	50	1	IKGF	
CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=O	13371180	ZXEPHOYZDSLBJV-CQOAVJQGSA-N	442.687	9.444	50	1	IKGF	endogenous,in-man
C=C(c1ccc(-c2ccccc2)cc1)[C@@H]1COC2(CCC(=C(C)C(=O)OCC)CC2)OO1	43491121	GNQVUOFZUOZDES-PVCWFJFTSA-N	434.532	5.864	50	1	IKGF	
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4)C(C)C	255196946	ATCFNZAMMARYGL-BWYLQKMCSA-N	444.700	7.088	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1cc(F)ccc1F)([C@H](C)Br)CC2=O	587465430	DQLKNNJNHOXMID-PRWKNARSSA-N	425.269	5.267	50	1	IKGF	
S=C=Nc1ccc([C@]2(c3ccccc3)c3ccsc3CCN2Cc2ccco2)cc1	962701290	CGKMENYVZLREMQ-RUZDIDTESA-N	428.582	6.426	50	1	IKGF	
CC1(C)CC(=C[C@@H]2CC[C@]3(C)[C@H](Br)CC[C@](C)(O)[C@H]23)CC[C@H]1Br	2356397161	IPTFWOYTNXBMID-JLJUJHICSA-N	448.283	6.227	50	1	IKGF	
CCCCCCC=CC(=O)CCSSCCC(=O)C[C@H](CCCCCC)SC	2356806885	VZTYCWVDBHNTNB-QHCPKHFHSA-N	446.788	7.905	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](Br)Cc1cccc(Cl)c1F)O2	587386260	UYRURZAIXVMZFW-QFBILLFUSA-N	426.713	5.100	50	1	IKGF	
Cc1cccc2c1O[P@](=O)(N(CCCl)CCCl)O[C@H]2C(Cl)(Cl)Cl	1855872	ZPRPMGSHXHEUMS-SFDCACGMSA-N	441.506	5.703	50	1	IKGF	
Cn1cncc1[C@@H](c1ccc(C#N)cc1)N1CCC(C#N)=C(c2cccc3ccccc23)C1	13489040	WQCSBRZKGIGNTL-MUUNZHRXSA-N	429.527	5.217	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1c(F)cc(F)cc1F)([C@@H](C)Br)CC2=O	587465032	FFRHEKGXJICHSM-SBKAZYGRSA-N	443.259	5.406	50	1	IKGF	
CC(=O)OCC(C#N)=C1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356708079	CUKPLNYPAQNVRZ-BFTMDDGPSA-N	427.585	5.344	50	1	IKGF	
O=C(O)CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1	95809340	SBPLJCYPZQCBSK-SGWCAAJKSA-N	443.547	6.032	50	1	IKGF	
C[C@H](Br)[C@@]1(c2cccs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587610663	GMHMDZOTTXTRLV-JTBRQZTESA-N	431.307	5.094	50	1	IKGF	
COc1ccc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OCCCCl	587682151	BLDUKUUXMJHEGS-YUNKPMOVSA-N	442.756	5.228	50	1	IKGF	
Cc1cc(/C=C/C#N)cc(C)c1Oc1cc(NCCC#N)nc(Nc2ccc(C#N)cc2)n1	1857755967	ZALINBUDHHHXOE-HWKANZROSA-N	435.491	5.363	50	1	IKGF	
CC(C)=CCC/C(C)=C/COc1ccc(/C=C/C(=O)NNc2nncc3ccccc23)cc1	66122770	NUPQHKPBYHREMI-HDNIMXTOSA-N	442.563	5.858	50	1	IKGF	
CCCCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(SC)c1	103170743	ANCHGYJDUXNGHS-SLEBQGDGSA-N	432.718	8.120	50	1	IKGF	
Cc1cc(Cl)cc(C(=O)NNCc2ccc(Cl)cc2Cl)c1NC(=O)C(C)(C)C	103210024	LSLURZYAGPPPHZ-UHFFFAOYSA-N	442.774	5.374	50	1	IKGF	
O=C(Cl)c1ccc(N=Nc2ccc(C(=O)c3coc4cc([N+](=O)[O-])ccc34)cc2)cc1	587279676	NWTGTDTZCHQLGX-UHFFFAOYSA-N	433.807	6.366	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1cc(-c3ccc(Cl)cc3)no1)O2	587375091	QUNBPNMJQPXROU-FQEVSTJZSA-N	447.716	5.141	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)cc1F	587557142	LVXVRSQJTJODBF-DENIHFKCSA-N	433.262	5.589	50	1	IKGF	
Cc1ccc2c3c(cc(-c4ccc(CCBr)cc4)nc13)-c1ccccc1C2=O	586994134	WAGREGQHFZZVBC-UHFFFAOYSA-N	428.329	6.359	50	1	IKGF	
COc1cc(Cl)cc(C=O)c1OCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587064996	JWROWNOCFHRGGH-UHFFFAOYSA-N	442.793	6.274	50	1	IKGF	
N#CSC[C@]1(c2cccc(Cl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587369898	REXHFBGJXUGFGN-FYYLOGMGSA-N	439.895	5.653	50	1	IKGF	
N#CSC[C@@]1(c2sccc2Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609935	AWBLXFGHJBXHRR-OXQOHEQNSA-N	429.906	5.178	50	1	IKGF	
Cc1cc([C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1C1CC1	587688029	JLPDSOLJAFCKGX-PRWKNARSSA-N	425.773	5.358	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccsc1CC[C@H]2Br	587858727	TUXKRUBZBJVINA-AEYAVQINSA-N	445.195	5.137	50	1	IKGF	
C[C@H](Br)[C@]1(c2cccc(F)c2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962696375	DQEGDEZVAHJSFK-OXTHUFEASA-N	438.381	5.355	50	1	IKGF	
CC(=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4)[C@H](C)C(C)C	2356390192	SYKHRTNFTAGHBY-LUTOSXJGSA-N	440.668	6.784	50	1	IKGF	
CCC1=C(O)c2c(oc(-c3ccc(CBr)cc3)cc2=O)C(CC)(CC)C1=O	101899520	YVZSEROOSGRGTN-UHFFFAOYSA-N	431.326	5.521	50	1	IKGF	
CC(C)Sc1nc(Nc2cccc(F)c2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	299871728	ZCGHDXWCGBJEHB-LJQANCHMSA-N	441.963	6.190	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3nc(Cl)c[nH]c-3n2)c(C)n1-c1cccc(Cl)c1Cl	587056817	RWBFAJYITQXIIO-QPEQYQDCSA-N	443.725	5.736	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCCCl)(c2ccc(O)cc2)[C@@H]1c1ccc(F)cc1	587325068	BWGAMKFGGIBIDN-VWNXMTODSA-N	426.871	5.510	50	1	IKGF	
CCCCc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587328508	USUBUGKRZIJNGD-AOYPEHQESA-N	438.926	6.367	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587673846	QSALHYVNKICSOI-YJYMSZOUSA-N	441.182	5.378	50	1	IKGF	
Nc1cc(Br)ccc1[C@]1(CCCl)NCCc2cc(-c3ccccc3)ccc21	962662787	CQGQCAASFLVRFT-HSZRJFAPSA-N	441.800	5.717	50	1	IKGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](CCCI)[C@@H]2O	26274086	KCDCARLPJRBQQO-XCRSBDITSA-N	440.365	5.051	50	1	IKGF	
N#C/C(=C\c1ccc(-c2c(Cl)cccc2C(F)(F)F)o1)c1nc2ccccc2s1	40776180	NGWCVYJPINKQIQ-ZRDIBKRKSA-N	430.838	7.293	50	1	IKGF	
C=C(C)[C@@H](CC/C(C)=C/Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O)OO	136244399	SOKWXXDRCDOQDT-NVSNPTOSSA-N	438.520	5.706	50	1	IKGF	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@@]5(C)C3=CC[C@]12C)OO4)C(C)C	255226334	LINHEKTWARAQBN-OAFYUPPCSA-N	442.684	7.008	50	1	IKGF	
COc1ccc(Cl)cc1C#CCc1cc(Br)cc(CBr)c1	587898474	KTYJTSZSCIWOKC-UHFFFAOYSA-N	428.551	5.600	50	1	IKGF	
CN(C)C(=O)C(C#N)=Cc1cccc(-c2nc3c[nH]c4nccc-4c3n2C2CCCCC2)c1	1857750605	FNZCAEZKPXGAGU-UHFFFAOYSA-N	438.535	5.032	50	1	IKGF	
C=C(CCC=C(C)C=O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@H]3CC[C@]12C	2356625765	YUCYVZOBBNKHJW-MMUHGDNKSA-N	438.696	7.722	50	1	IKGF	
C=C(c1ccc2ccccc2c1)C1CCC2(CC1)CO[C@@H](Nc1ccc(Cl)cc1)OO2	64448113	BHIXCTSNVBXUDC-MMTWIKPJSA-N	435.951	6.810	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C(C)C)cc1)([C@@H](C)Br)CC2=O	587456850	SOFPMLXFGXOHPQ-IQMFZBJNSA-N	431.370	6.112	50	1	IKGF	
CCCC[C@@H]1C[C@H]1[C@@H](NP(=O)(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1	64654165	MPGXBEHIWDZYTG-QGDZQMKYSA-N	437.951	6.726	50	1	IKGF	
Cc1c(C(=O)NN(C(=O)c2cc(Cl)cc(Cl)c2)C(C)(C)C)ccc2c1CC(C)(C)O2	103205486	DXZHWKWOLWPQMV-UHFFFAOYSA-N	449.378	5.601	50	1	IKGF	
CCOC(=O)/C=C/[C@H]1OCC/C(=C\COCc2ccccc2)[C@@H]1O[Si](C)(C)C(C)(C)C	195299449	NVCRHKFYXSCBJX-QBWTYIPFSA-N	446.660	5.428	50	1	IKGF	
O=C(Cl)c1ccc2c(c1)[C@]1(CC(=O)c3ccc4c(c3O1)CCCC4)c1ccccc1C2=O	587494884	AIINHAZXZVQGSL-MHZLTWQESA-N	442.898	5.398	50	1	IKGF	
O=CC1=Cc2cc(S(F)(F)(F)(F)F)cc(Br)c2O[C@H]1C(F)(F)F	1772625095	TVRJWAXFVBGWRY-SNVBAGLBSA-N	433.114	6.012	50	1	IKGF	
O=C(N/N=C1\CC2(CCCCC2)Oc2c1ccc1ccccc21)Nc1ccc(Cl)cc1	1857768832	QPJUABKHFNVVTL-XAYXJRQQSA-N	433.939	6.504	50	1	IKGF	
CC(C)c1ccc(OC[C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587688975	OMSMSSJXECJFFQ-QKKBWIMNSA-N	440.784	5.759	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(CCl)c1ccc(Br)c(Cl)c1O	963244658	XIDWTWZIFZDIJP-XCLFUZPHSA-N	443.212	5.947	50	1	IKGF	
CCCCC=CC=CCCCCCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@H](CC(=O)O)OO2)O1	2356705853	GAPWLWSFQQHPET-VPBXCIAMSA-N	436.633	6.911	50	1	IKGF	
O=C1/C(=C/c2ccccc2)CN(C(=O)Oc2ccc([N+](=O)[O-])cc2)C/C1=C\c1ccccc1	5889711	HSHAHNNUYWQYPZ-YHARCJFQSA-N	440.455	5.146	50	1	IKGF	
Cc1ccc(C)c2[nH]c(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)nc12	587056752	RDGIMDSNDFDACH-WQRHYEAKSA-N	435.358	6.958	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1ccc(C3CCCCC3)cc1)O2	587376619	XQXYJEIVDZBZGI-HSZRJFAPSA-N	428.370	5.881	50	1	IKGF	
C[C@]1([C@@H](Br)c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587538620	QFLIAVUJNCQZMV-COPCDDAFSA-N	425.278	5.249	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCCCl)c1ccc(Cl)s1	587610009	BBVXQYKAYZLKJD-WIYYLYMNSA-N	435.328	5.983	50	1	IKGF	
C=CCn1c(C)cc([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c1C	587689041	OXQKCZNKCZVJST-ODXCJYRJSA-N	425.773	5.209	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCBr)(c2ccc(F)cc2)N1	587734254	UTDPXYVWARLDLQ-BBATYDOGSA-N	445.145	5.290	50	1	IKGF	
Cc1ccc(/C=N/NC(=O)c2ccc(-c3nnc(-c4ccc5ncccc5c4)o3)cc2)cc1	653699606	NIXVLIWYPGOEEH-LQKURTRISA-N	433.471	5.024	50	1	IKGF	
FC1(F)CO[P@@]2(Cl)=NP(Cl)(Cl)=N[P@](Cl)(=N2)OCC1(F)F	84616516	XLPRFGMIUKONIK-BGYRXZFFSA-N	436.821	7.111	50	1	IKGF	
CC(C)(CN)Oc1ccc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)cc1	138810737	BBPIOULFCIQPMJ-UHFFFAOYSA-N	427.585	5.287	50	1	IKGF	
Cc1cc([C@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1F	587713953	DOWWXYGSDHAVOW-VOJFVSQTSA-N	445.145	5.208	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)c1ccsc1CC[C@H]2Br	587859373	WECCLLBFMAAQKH-TVNTUTRRSA-N	445.195	5.137	50	1	IKGF	
CSc1nc(Nc2cc(O)ccc2Cl)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	1857650031	OPDQSMNCCLSERS-INIZCTEOSA-N	446.363	5.631	50	1	IKGF	
CC(C)(C)S/C(Nc1ccccc1)=C(\C#N)C(=O)N/N=C\c1ccc(Cl)cc1Cl	1857748116	CFOKIILQPYNULV-NEWCBXAVSA-N	447.391	5.822	50	1	IKGF	
C[N+](C)(C)Cc1ccc(/C=C/C(=O)N2C[C@@H](CCl)c3c2cc(N)c2ccccc32)cc1	73273799	VMKIBVILUBNFKB-DRUFCSCSSA-N	434.991	5.011	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)c(Br)cc1C)CC2=O	587456305	MRDNIPOUNUYPFF-OAQYLSRUSA-N	437.761	5.824	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(CCC2CCCC2)N1	587674249	VJBXNSOEFDDCRG-SGTLLEGYSA-N	433.203	5.683	50	1	IKGF	
CCc1c(C(=O)CCl)[nH]c(C)c1[C@@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587682169	BQMMULVRJUTSCM-FVINQWEUSA-N	441.772	5.006	50	1	IKGF	
Cc1cc([C@]2(CCCCl)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)ccc1F	962693656	GECRMHOIJLLMDV-ICSRJNTNSA-N	447.831	5.154	50	1	IKGF	
CC(C)[C@@H](C)[C@H](C)C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356609053	ZCQZIDOFCDVBNA-XLBYKDMESA-N	444.700	6.944	50	1	IKGF	
C=C(C=O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12	2356695742	UULYNHWOJRYOFT-NTCNNDGISA-N	438.696	7.412	50	1	IKGF	
C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@@H]1C=C2C(C)(C)C[C@H](O)C[C@]2(C)O1	15157002	DFTUPAXJLNIGJB-MUSWDSPDSA-N	448.647	6.904	50	1	IKGF	endogenous,in-man
C=C1CC[C@H](O)C=C1[C@@H](/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)OO	102193114	FIEIGNNJOJBZPX-BGDBOJASSA-N	428.657	7.109	50	1	IKGF	
CCCCCCCCc1ccc([C@@]2(CCCl)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587424409	ZWNXBBUHFNQWFL-YIXXDRMTSA-N	441.011	6.870	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1c(F)cccc1Cl)CC2=O	587468415	XDXBKAJTCJLVME-IBGZPJMESA-N	427.697	5.393	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc3sccc3c1)CC2=O	587498241	ZMWFHAZXFGMTSX-NRFANRHFSA-N	431.351	5.815	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3C(=O)C[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@@]21C)OO5	2356428428	LJBJXGTWGWODIW-KXPJNWLWSA-N	442.640	5.941	50	1	IKGF	
C[C@@H](Br)Cc1ccc(O)c(-c2ccc(O)c(C[C@@H](C)Br)c2)c1	70463306	KLQUPRQOUGLXHB-VXGBXAGGSA-N	428.164	5.417	50	1	IKGF	
C[C@H](Cl)[C@]1(c2c[nH]c3ccccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587325771	ZDPSWWPHMWYYJP-UKYZCYKDSA-N	435.882	5.894	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1cccc(Cl)c1Cl)[C@@H](C2)C3=O	587412385	BKUZJQAOQYJWOX-SGTLLEGYSA-N	428.109	5.040	50	1	IKGF	
C[C@@H](Br)[C@@]1(C23CC4CC(CC(C4)C2)C3)CC(=O)c2ccc3c(c2O1)CCCC3	587500181	RPTFXULXCODHPK-AHERIEHWSA-N	443.425	6.269	50	1	IKGF	
COc1cc([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCCCl	587684055	JYPITSDKJFWKDD-YUNKPMOVSA-N	442.756	5.228	50	1	IKGF	
CCCSc1nc(NCc2ccccc2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	40847225	PGYXMFATLWTNBT-FQEVSTJZSA-N	438.000	5.921	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCCl)(c2ccc(F)cc2F)[C@@H]1c1ccc(F)cc1	587332374	LFQPACYXBATPSR-FYYLOGMGSA-N	432.825	5.693	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)cc1)([C@@H](Br)CC)CC2=O	587454107	UZEFGDUHJHHADT-PZJWPPBQSA-N	437.761	6.032	50	1	IKGF	
C[C@@](O)(COc1ccc(C#N)c(F)c1)C(=O)Nc1cccc(S(F)(F)(F)(F)F)c1	1857551230	KYPKGUIWBTTXOE-QGZVFWFLSA-N	440.365	5.123	50	1	IKGF	
C=C[C@](C[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	49867199	RLBNLKYGQRCULX-MTITXHKXSA-N	430.673	7.023	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2[nH]c(-c3cccn4c(Br)cnc34)nc2c1	587008473	WORANDZBZYBXMC-UHFFFAOYSA-N	439.207	6.298	50	1	IKGF	
CCC[C@H](Br)[C@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21	587703823	HCVSAJAAPQHQOA-ULCPSODYSA-N	447.108	5.444	50	1	IKGF	
CC(=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@@]12C)OO4)[C@@H](C)C(C)C	2356390193	SYKHRTNFTAGHBY-YEQJBAFNSA-N	440.668	6.784	50	1	IKGF	
C[C@@H](CC=CC(C)(C)OO)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C	2356635528	AYMGCCLETSIKFO-RREOBSEYSA-N	442.684	7.167	50	1	IKGF	
CCCC=C[C@@H]1C=C[C@H](CCCCCCCC[C@]2(C)C[C@]3(C)OC(=O)C[C@H]3OO2)OO1	2356805498	ZUVDVYNHEAFLQJ-SXNDVHNNSA-N	436.589	5.904	50	1	IKGF	
CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)/C=C/[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C	100782928	TUSQPOXZYYVVMH-NVOJBWADSA-N	448.647	6.904	50	1	IKGF	endogenous,in-man
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1[C@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587689127	PUSCWAJJKUYRHD-HAZOTFIESA-N	441.772	5.141	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(N=C=O)cc2)N1	587742894	UWCGLAAPIVETBN-WNSKOXEYSA-N	437.312	5.382	50	1	IKGF	
Cc1cccc2c1[C@](CCl)(c1cccc(F)c1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963903641	CKXBFIMZWUMMIS-DVECYGJZSA-N	447.934	5.253	50	1	IKGF	
C=C[C@@]1(C)[C@H](Cl)C[C@@H]2C(C)(C)c3cccc4[nH]c5c(c34)[C@@]2(O)[C@]1(C#N)[C@@]1(CO1)C5(C)C	95558904	UVQAGMWUCQFMIG-WUODHARFSA-N	436.983	5.036	50	1	IKGF	
CC(C)[C@]1(Cl)CC[C@@H]2[C@@]3(C)CCC[C@](C)(C(=O)O)[C@@H]3C[C@@H](Cl)[C@@]2(Cl)[C@H]1Cl	103939874	CUPOGARAUNRNNM-STSORGEZSA-N	444.270	6.523	50	1	IKGF	
N#C/C(=C\c1ccccc1)c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1	587187920	LZYVQKRHHHTYML-FOWTUZBSSA-N	434.908	5.081	50	1	IKGF	
CC(=O)c1csc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587379673	ZLTGNNLBUHBLAE-IRLDBZIGSA-N	430.884	5.289	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc3ccccc3c1)CC2=O	587457257	XBKPBLQSAINBDA-HSZRJFAPSA-N	425.322	5.754	50	1	IKGF	
O=C1C[C@@](CCCCl)(c2ccc(Br)s2)Oc2c1ccc1c2CCCC1	587531157	JYBDNXNUSLUFAM-FQEVSTJZSA-N	439.802	6.269	50	1	IKGF	
CC(=NCCSSCCN=C(C)C1=C(O)C[C@@H]2[C@@H]1C2(C)C)C1=C(O)C[C@@H]2[C@H]1C2(C)C	2356868599	XDQWOAYFSJBOSW-AJAKECSLSA-N	448.698	6.266	50	1	IKGF	
C=C(c1cccc2ccccc12)C1CCC2(CC1)CO[C@@H](Nc1ccc(Cl)cc1)OO2	64447153	QJKVGWUAMWMFJC-MMTWIKPJSA-N	435.951	6.810	50	1	IKGF	
C=C(CC/C=C(/C)C=O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C	255285257	YUCYVZOBBNKHJW-XZIDXTKJSA-N	438.696	7.722	50	1	IKGF	
Cc1cc(C)c2[nH]c(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)nc2c1	587055694	MDYIORRGIUPUAG-WOJGMQOQSA-N	435.358	6.958	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1ccc(NC(=O)CC(C)C)cc1)CC2=O	587462020	VVEMHIVZFRICCL-DEOSSOPVSA-N	429.944	5.429	50	1	IKGF	
CC[C@H](Br)[C@@]1(c2ccc(OC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587500158	QXJUOUTXGHXVKV-GMAHTHKFSA-N	429.354	5.608	50	1	IKGF	
CC(C=O)=C(C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@@H](C)[C@H]1CC3	2356574911	STFSHYVJFWAGBH-WRRQPANOSA-N	438.652	6.655	50	1	IKGF	
C[C@@H](c1ccc(CBr)cc1)c1nc2cccc(I)c2[nH]1	586974278	USJJGYDGCZVLHJ-JTQLQIEISA-N	441.110	5.214	50	1	IKGF	
N#CC1=COc2ccc(Cl)cc2[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587327260	GFRNFLMRJZWHKG-UPVQGACJSA-N	433.822	5.239	50	1	IKGF	
N#CSC[C@@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587368902	AYJMOPQTKZZLQZ-GMAHTHKFSA-N	439.895	5.653	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1c(-c3ccccc3)[nH]c3ccccc13)CC2=O	587458714	FFDQYNQMMOVBRI-MHZLTWQESA-N	445.946	6.593	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(F)c2CBr)N1	587723677	YOZBUQJDWYOSHO-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
Cc1cc([C@@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)ccc1F	587712801	AJIGNJFZTJCELM-BBATYDOGSA-N	445.145	5.208	50	1	IKGF	
COc1ccc(-c2cc(C[C@@H](C)Br)ccc2O)cc1C[C@H](C)Br	70463302	GIWVHEJUUAATKM-OLZOCXBDSA-N	442.191	5.720	50	1	IKGF	
O=C(O)CCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1	95808202	MUYOAMQJQYPRPZ-NHFJDJAPSA-N	429.520	5.642	50	1	IKGF	
O=C1c2ccccc2-c2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nc3cccc1c23	587104777	WAJGSKTXUPTTMQ-UHFFFAOYSA-N	433.401	7.771	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C(C)(C)C)cc1)([C@H](C)Br)CC2=O	587456001	IPFCYIOJDCVJQU-IZHWHUGBSA-N	445.397	6.286	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1ncc(Cl)cc1Br)CC2=O	587457580	KWYUNCUPUHRWBM-SFHVURJKSA-N	445.140	5.255	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(CBr)c(F)c2)N1	587726690	YUFAIUFCUVYWIW-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
[C-]#[N+][C@@H](c1ccccc1C#Cc1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(C)cc1	587917388	IUWDCQFUPZMAKF-XMMPIXPASA-N	435.932	5.449	50	1	IKGF	
Cc1ccc(C2=C(C#N)C(=O)N[C@](c3ccc(Oc4ccccc4)cc3)(C(F)(F)F)C2)cc1	1772639798	DBURRHDDIZWLSV-RUZDIDTESA-N	448.444	6.042	50	1	IKGF	
C=C(C)[C@@H]1CC[C@]2(OO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@H]12	2356495806	FVDRNFUZMPYFPK-YYIBIABGSA-N	444.700	7.247	50	1	IKGF	
CCO[P@](=O)(c1ccccc1)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1	169712591	MNVXWIJLBYLPNE-JGCGQSQUSA-N	445.459	5.161	50	1	IKGF	
CC(C)=C1CC[C@H](C)C(=C(C)C)[C@H]1[C@H](O)/C=C(\C)[C@H]1CC[C@@](C)(O)[C@@H](Br)C1	238770417	HXOBWQGYMOGXLM-FQZGQSFASA-N	439.478	6.327	50	1	IKGF	
Oc1cccc([C@H](O)c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c1	586893791	WQNWYUBXYRLWOI-ZDUSSCGKSA-N	445.207	5.770	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2([C@H](C)Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1C	587686742	DOMXTTPSGBOGHO-MSYONKMYSA-N	441.772	5.141	50	1	IKGF	
Cc1ccc([S@@](=O)C2=C(c3ccco3)OC(N)=C(C#N)[C@H]2c2ccc(Cl)cc2)cc1	1857645049	AWAGNTISKRWOIG-PRAQEBQASA-N	436.920	5.226	50	1	IKGF	
CC[C@H](C)c1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587325073	BXBJWGNEEGZSGZ-JRWZBITLSA-N	438.926	6.538	50	1	IKGF	
COc1ccc([C@]2(CSC#N)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587370891	YNMWSWFPJOENDT-UPVQGACJSA-N	435.476	5.009	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2cccc(CBr)c2F)N1	587725605	FFAAVHZEACYXQJ-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
O=C(CCCC[C@H]1CCSS1)NCCCNc1c2c(nc3ccccc13)CCCC2	13607665	FUZSKXNTSYMEMF-SFHVURJKSA-N	443.682	5.746	50	1	IKGF	
N#C/C(=C(/N)Sc1ccccc1N)c1cccc([C@H](O)c2cccc(C(F)(F)F)c2)c1	38145314	AALKYVXLBDQAMX-VUZMPXBXSA-N	441.478	5.312	50	1	IKGF	
Cc1ccc2[nH]c(-c3ccccc3)c([C@H]3C=C(c4ccc(Cl)cc4)OC(N)=C3C#N)c2c1	95604237	VHSXGHKJYYEGHD-FQEVSTJZSA-N	437.930	6.646	50	1	IKGF	
CO[C@H]1O[C@@]2(C)CC[C@H]3CCC[C@@H](CCOCc4ccc(-c5ccccc5)cc4)[C@]13OO2	101501052	LHSKMWGKKQZILQ-KQZFZZGISA-N	438.564	5.876	50	1	IKGF	
Cc1c(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)nnn1Cc1ccc(Cl)cc1	587073983	OPYFYPZTLNEZGQ-UHFFFAOYSA-N	449.836	6.489	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1	587338121	SYPWHMMWMYKGLS-IFMALSPDSA-N	445.259	5.320	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1ccc(NC(=O)c3ccccc3)cc1)CC2=O	587460230	LIYKLFJXJXMERB-AREMUKBSSA-N	449.934	5.697	50	1	IKGF	
COc1ccc(C(=O)N/N=C(/C)c2ccc3c(c2)[C@H]2C=CC[C@@H]2[C@H](c2ccccc2)N3)cc1	38182642	JIUOFWOOWFTSGM-UBRIGOJMSA-N	437.543	5.676	50	1	IKGF	
Cc1cc(Cl)ccc1-n1cccc1-c1nc2cc(S(F)(F)(F)(F)F)ccc2[nH]1	587067226	ZHPYGFZSZPEHCU-UHFFFAOYSA-N	433.833	7.640	50	1	IKGF	
CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587194081	KTLUKNAEPDJYRY-ZDUSSCGKSA-N	444.470	5.738	50	1	IKGF	
Cn1nc([N+](=O)[O-])cc1-c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587274801	MPVSDRUZPYVGLN-UHFFFAOYSA-N	448.171	5.292	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(C[C@H]3CCCO3)c1C)CC2=O	587461191	QNGGTQWPIDBZFV-MZNJEOGPSA-N	431.960	5.042	50	1	IKGF	
Cc1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F	587558400	RUJQLOXGORAKEO-DENIHFKCSA-N	443.268	5.092	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CSC#N)(c2ccc3ccccc3c2)N1	587842326	DTXDEFRGGZIMHO-RCDICMHDSA-N	441.369	5.733	50	1	IKGF	
C[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)[C@@H]1C[C@H]1C	2356558834	NGJBTKPYHONYDO-DOMXSVHKSA-N	442.684	6.698	50	1	IKGF	
C[C@@H]1[C@@H](O)CC[C@@]2(C)C3=C(CC[C@H]12)[C@@]1(C)CC[C@@H]([C@H](C)CC=CC(C)(C)OO)[C@@]1(C)CC3	2356630047	ZZPZKMYPOIZSRW-HBTCHGBJSA-N	444.700	7.557	50	1	IKGF	
CC1=NN=C2OC(N)=C(C#N)[C@H](c3ccc(Oc4nc(Cl)c(Cl)cc4Cl)cc3)[C@H]12	84759500	DBSZVZLOORWPGR-GJZGRUSLSA-N	448.697	5.046	50	1	IKGF	
COc1ccc([C@H]2C(C#N)=C(C)N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)cc1OC	104694925	TUIMNKISRZNAOR-XDHUDOTRSA-N	434.923	6.083	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(CCc4ccccc4)c1C)[C@@H](C2)C3=O	587419706	YEIVAXHAQFDJQZ-NVQXNPDNSA-N	435.951	5.238	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCl)CC12CC3CC(CC(C3)C1)C2	587542339	GPYGTIXLLYIRSD-PHXRYVJXSA-N	438.951	5.938	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F	587725486	QKEVAPHJSTZPLN-VOJFVSQTSA-N	445.145	5.208	50	1	IKGF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](CCl)(c2ccc(Cl)c(Cl)c2)N1	962969339	DTXOFDCPOANGJI-DYVFJYSZSA-N	441.088	5.006	50	1	IKGF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@@]21C)OO5	257422044	FZOPHVRKJMCTDV-KOSIESHPSA-N	444.656	6.021	50	1	IKGF	endogenous,in-man
O=C1c2ccccc2-c2cc([C@@H](Br)Cc3ccccc3F)nc3cccc1c23	587102544	ADTVNWCEIDZSJR-IBGZPJMESA-N	432.292	6.264	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(CC(C)C)cc1)([C@H](C)Br)CC2=O	587455923	HSNSUQYRUMGOSK-UPCLLVRISA-N	445.397	6.187	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)(C(Cl)Cl)N1	587689133	PUTQDIRAGDJCMR-XYZCENFISA-N	437.567	5.823	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(F)cc(CBr)c2)N1	587727110	ALOBLYHJLRMSIZ-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
CO[C@@H]1O[C@]2(c3ccc(COCc4ccc(F)cc4)cc3)CC[C@H]3CCCC[C@]31OO2	101376687	OGPDZYMRJKBHID-ZBCONREDSA-N	428.500	5.369	50	1	IKGF	
FS(F)(F)(F)(F)c1cc(Br)c2[nH]c(/C=C\c3ccsc3)nc2c1	587025624	LYJKVDIZFOSSKA-UPHRSURJSA-N	431.249	7.215	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(Cc3ccc(F)cc3)c1C)O2	587385322	RYAFAELODLNVNN-DEOSSOPVSA-N	426.919	5.282	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N=C=S)c(F)c1Cl	587893073	LMDWIZHESHTYNU-UHFFFAOYSA-N	427.715	5.231	50	1	IKGF	
CC(C)c1ccc2c(c1)CC[C@H]1[C@]2(C)C[C@@H](O)C[C@@]1(C)C(=O)Oc1ccc([N+](=O)[O-])cc1	2356821028	OCRGCBRKUWEULT-BXTXKUJDSA-N	437.536	5.305	50	1	IKGF	
CC1=C(CCCCCCCCCCCCCCC=C(CC(=O)O)C(=O)O)C(=O)OC1=O	2356864340	VTPJBWPMSYXMNB-UHFFFAOYSA-N	436.545	5.333	50	1	IKGF	
C[C@]12CC[C@H]3[C@H](CCC4=Cc5nc6nc7ccccc7n6cc5C[C@@]43C)[C@@H]1CC[C@@]2(O)C#N	8034253	CURMZJGVCAQSTD-BSDLKKSUSA-N	438.575	5.319	50	1	IKGF	in-vitro
CC(C)c1ccc(OC[C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587689858	XIDKGRORLYKNHO-LHSJRXKWSA-N	440.784	5.759	50	1	IKGF	
COc1ccc(Cl)c2c1CCN[C@@]2(CCl)c1cc(C)n(Cc2ccccc2F)c1C	963269060	FAZAXBSCUJQBIO-DEOSSOPVSA-N	447.381	5.582	50	1	IKGF	
CC(C)Sc1nc(Nc2cccc(O)c2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	299869509	UUXGWAWTZHFHHC-LJQANCHMSA-N	439.972	5.756	50	1	IKGF	
Cc1cc(F)c2[nH]c(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)nc2c1	587054080	BTCUBUGWUDCWQV-MHWRWJLKSA-N	439.321	6.789	50	1	IKGF	
COc1ccc2[nH]c(C)c([C@]3(CCl)Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)c2c1	587541608	CLXJBTTWIJLHIK-DHLKQENFSA-N	449.890	5.286	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(CCNc3ccc(Br)cc3)[nH]c2c1	586994788	CNUGWAXPUYCSIZ-UHFFFAOYSA-N	442.251	6.637	50	1	IKGF	
CC[C@@H](C)c1ccc2[nH]c(CBr)c(CN3C(=O)c4ccccc4C3=O)c2c1	587638972	LOVCVXFXDVJAKQ-CYBMUJFWSA-N	425.326	5.373	50	1	IKGF	
C/C(=C\[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@H](O)CC[C@]12C)OO3)[C@H](C)C(C)C	118936916	BEFYGZGLHDYVIF-NJPHIEOUSA-N	442.684	6.864	50	1	IKGF	endogenous,in-man
FS(F)(F)(F)(F)c1ccc2nc(CN(Cc3ccccc3)c3ccccc3)[nH]c2c1	587196348	RFNOFIMZJNRJNP-UHFFFAOYSA-N	439.453	7.427	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(c2ccc3[nH]c(O)cc3c2)[C@@H]1c1ccc(F)cc1	587327649	QMCNXMDTTLKEKJ-VWNXMTODSA-N	437.854	5.211	50	1	IKGF	
Cc1cc(C)c(C)c([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587330050	ZZECPNNXNCQVSE-RSXGOPAZSA-N	438.926	6.258	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1ccc(NC(=O)C(C)(C)C)cc1)CC2=O	587460274	LQGQIRNCBWPORE-DEOSSOPVSA-N	429.944	5.429	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)(c1ccccc1NC(=O)CCl)CC2=O	587462280	XCRBKHRLYKTYIU-AREMUKBSSA-N	449.934	5.431	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)C1CCCCCC1	587537976	MDMFFOUVPLEVAV-KNQAVFIVSA-N	431.326	5.458	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccccc2F)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567384	HJMCZSDZXMPEJC-NCNFXNTHSA-N	443.268	5.172	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(CCC2CCCC2)N1	587673241	LROCBRUZLQWOKS-SGTLLEGYSA-N	433.203	5.683	50	1	IKGF	
Fc1ccc([C@@]2(CBr)NCCc3cc(-c4ccccc4)ccc32)c(Cl)c1	962673162	XTLFDMRJBCWIDW-QFIPXVFZSA-N	430.748	5.930	50	1	IKGF	
CSc1nc(NCCc2cccc(F)c2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	28862014	MFMNTKJASBOAKJ-IBGZPJMESA-N	441.963	5.322	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCC34CC5CC(CC(C5)C3)C4)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43532460	BGHFDCMFUPDVPZ-KLOIQOFNSA-N	432.601	5.427	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1C(C)C	587327661	QOMVWGYYALRZMY-ZCYQVOJMSA-N	441.930	6.024	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1CCc1ccccc1	587499218	RYPCRQRFDPRIHN-NDEPHWFRSA-N	448.006	6.326	50	1	IKGF	
O=C1C[C@](CCCBr)(c2ccc(Cl)cc2)Oc2c1ccc1c2CCCC1	587500053	PYQQMGCHLOBIAF-JOCHJYFZSA-N	433.773	6.255	50	1	IKGF	
CCCCCCCCn1c2ccc(C(=O)CCl)cc2c2cc(C(=O)CCl)ccc21	1772615802	ZFGPCANSBLDGEK-UHFFFAOYSA-N	432.391	6.998	50	1	IKGF	
C/C(=N/NC(=O)OC(C)(C)C)C(c1c[nH]c2ccc(O)cc12)c1c[nH]c2ccc(O)cc12	1772634274	IHIOBZMHBYHJBB-WKIKZPBSSA-N	434.496	5.093	50	1	IKGF	
CC(C)(C)C(/C=C/c1ccc2c(c1)OCO2)=N/NC(=O)Nc1ccc(Cl)cc1Cl	95552867	IGLKOGRSEHVIHL-IBWUFXENSA-N	434.323	5.959	50	1	IKGF	
C=CC[C@@H]1[C@H]2CC(=O)[C@H](C)[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	207102042	VOFHNPRSHWXEII-MYTFBLFYSA-N	432.680	5.369	50	1	IKGF	
COc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(OC)c1	587327743	REQOZWYNVVZHRS-VWNXMTODSA-N	442.870	5.042	50	1	IKGF	
COc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1F	587334754	PYMMVHJTKWSWOO-GMAHTHKFSA-N	430.834	5.172	50	1	IKGF	
C[C@]1([C@@H](Br)Cc2ccc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587504220	HWAVKTANAZUMHE-RBBKRZOGSA-N	435.308	5.574	50	1	IKGF	
C[C@H](Br)[C@@]1(c2cccs2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587610668	GMHMDZOTTXTRLV-TUIFFPIZSA-N	431.307	5.094	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CSC#N)(c2ccccc2Cl)N1	587842834	GQNVLHYCFPPVQR-ADLMAVQZSA-N	425.754	5.234	50	1	IKGF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](CCl)(c2ccc(Cl)c(Cl)c2)N1	962969343	DTXOFDCPOANGJI-SUMWQHHRSA-N	441.088	5.006	50	1	IKGF	
C[C@]1(CC(=O)NCc2cccc(Oc3ccc(Cl)cc3)c2)CC2(CCCCC2)OO1	49679865	UGFNICCLSQNUSD-QHCPKHFHSA-N	429.944	5.952	50	1	IKGF	
CSC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br	71318769	MRGMYDDDNRMVBC-UHFFFAOYSA-N	441.597	5.755	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2c[nH]c3ncccc23)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587325016	WGCIJLMIBXOOSZ-ARBTULSASA-N	436.870	5.289	50	1	IKGF	
C[C@H](Cl)C(=O)Oc1ccc([C@@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497670	KGWQLGFIUTWQSM-ISQRANHSSA-N	447.358	5.586	50	1	IKGF	
CC(C)(C)c1ccc([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499345	MEMCSNISLVZVBF-XMMPIXPASA-N	427.382	6.119	50	1	IKGF	
N#C/C(=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)s1)c1nc2ccccc2s1	1857753969	ZIMDEJMXXHLVFC-XNTDXEJSSA-N	432.482	5.485	50	1	IKGF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(c1nnc(CCCC[C@@H]3CCSS3)o1)O2	45339904	PJLTZEYUAMXCIH-OPAMFIHVSA-N	434.627	5.807	50	1	IKGF	
C=C1CC[C@H](O)C=C1[C@H](/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)OO	102193118	FIEIGNNJOJBZPX-LKRSWHNUSA-N	428.657	7.109	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](C(=O)Cl)(c2c[nH]c3ccccc23)[C@H]1c1ccc(F)cc1	587323541	KVUSQRNAEXSIKK-XUZZJYLKSA-N	435.838	5.032	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc(C)c1F	587333220	MPFSWDMSANFOSX-ZJSXRUAMSA-N	428.862	5.780	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1ccc(-c2ccccc2)cc1	587541692	CZWSKDOKNGPLQU-SQHAQQRYSA-N	442.898	6.155	50	1	IKGF	
Cc1ccc2[nH]c(-c3ccccc3)c([C@@H]3C=C(c4ccc(Cl)cc4)OC(N)=C3C#N)c2c1	95604236	VHSXGHKJYYEGHD-HXUWFJFHSA-N	437.930	6.646	50	1	IKGF	
CCn1c(C)cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1C	587324972	BHRXPMJHDXDGAA-ISKFKSNPSA-N	427.903	5.463	50	1	IKGF	
O=C1C[C@](CBr)(c2c(F)cc(F)cc2F)Oc2c1ccc1c2CCCC1	587507231	PGYNSWKHZWZUAC-FQEVSTJZSA-N	425.244	5.238	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2cccc(Cl)c2)c2ccccc2C[C@@H]2CN(c3ccccc3)CCN21	962632376	FMAFPSIXUMVFFW-YQIFXUADSA-N	437.414	5.958	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(CCl)c1cc(C)n(-c2ccc3c(c2)CCC3)c1C	963243017	QYHXTFULNBGNOV-OLILMLBXSA-N	447.066	6.722	50	1	IKGF	
C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@H]1C=C2C(C)(C)C[C@H](O)C[C@@]2(C)O1	15157003	DFTUPAXJLNIGJB-UXKREASFSA-N	448.647	6.904	50	1	IKGF	endogenous,in-man
C=C(c1ccc(C2CCCCC2)cc1)[C@H]1COC2(CCC(=CC(=O)OCC)CC2)OO1	43523698	XDVIKPLRIOQVGC-RMVMEJTISA-N	426.553	5.854	50	1	IKGF	
COC(=O)c1ccc(Oc2ccc3nc([C@H](Br)C(C)(C)OC)[nH]c3c2)cc1	586971330	QCMYRVMMLHWHMX-KRWDZBQOSA-N	433.302	5.003	50	1	IKGF	
COc1cc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)ccc1OCCCCl	587104175	PJYYFZYJZOJKMX-UHFFFAOYSA-N	429.903	6.130	50	1	IKGF	
COc1cc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c(OC)c([N+](=O)[O-])c1	587260859	JIEXFDJGZORDIA-UHFFFAOYSA-N	425.335	5.813	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(CBr)c2F)N1	587727591	OJDKPRNMRVSVJT-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
COc1cc(-c2ccc(OCCBr)cc2)c(OC)c(O)c1-c1ccc(O)cc1	1857640554	SCYUDLFULVJVJJ-UHFFFAOYSA-N	445.309	5.223	50	1	IKGF	
C=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)c1ccoc1	195087720	ZQIIEKIIRWLDRH-PICATGQPSA-N	432.721	7.502	50	1	IKGF	
CC(C)[C@H]1CC=C[C@@H]2[C@H]3[C@@](C)(O)CC[C@@H](Br)[C@]3(C)CC[C@@]12CBr	238746442	ZMLPTEUWDOZWSU-RVXCPRFISA-N	448.283	5.941	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(NC(=O)C(C)(C)C)cc1)([C@@H](C)Cl)CC2=O	587457867	CPOXNWZHQLTWLC-SGANQWHYSA-N	443.971	5.817	50	1	IKGF	
Cc1c(C)c(C)c([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1C	587688281	KQWTZBJQOJZJEB-KPWVOAKYSA-N	438.812	6.147	50	1	IKGF	
C[C@@H](CC(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)c1nccs1)C(Cl)Cl	140558414	PVPMFKJSAWTERQ-GUBZILKMSA-N	440.651	5.869	50	1	IKGF	
C[C@@]1(c2ccc(O)c(CCl)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962950394	GMRRBQQUXVGHGL-FQEVSTJZSA-N	425.878	5.065	50	1	IKGF	
COC(=O)c1ccnc2c(SSc3cccc4c(C(=O)OC)ccnc34)cccc12	1772587758	UYDWATXAJLIQSQ-UHFFFAOYSA-N	436.514	5.156	50	1	IKGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	2356389550	ZDQRDEJLQISWGS-QYDDQGQXSA-N	438.696	7.722	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1c(Cl)ccc(F)c1Cl)O2	587380670	BNXGBPXNZIUSEN-KRWDZBQOSA-N	433.104	5.279	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1c(-c3ccc(F)cc3)[nH]c3ccccc13)O2	587386557	ZSRDFJQOPXLBNW-RUZDIDTESA-N	434.898	5.964	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1cc(Cl)cc(Cl)c1)[C@@H](C2)C3=O	587414505	MSAQHBOMCWPDDA-KBXCAEBGSA-N	428.109	5.040	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567433	AMFQTNVJPPNPJA-PSMUNZOPSA-N	443.268	5.172	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc(Cl)cc2Cl)N1	587685605	AFNSNQRHRRSDQF-VVVCHXIZSA-N	437.567	5.912	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc(Cl)cc2Cl)N1	587688187	JNJWFELAQMOATG-VVVCHXIZSA-N	437.567	5.912	50	1	IKGF	
Cc1cc([C@@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1F	587713951	DOWWXYGSDHAVOW-ADLMAVQZSA-N	445.145	5.208	50	1	IKGF	
CC(=C[C@H](O)[C@@H]1C(=C(C)C)CC[C@H](C)C1=C(C)C)[C@@H]1CC[C@](C)(O)[C@H](Br)C1	2356406839	HXOBWQGYMOGXLM-YHLXXBILSA-N	439.478	6.327	50	1	IKGF	
CNC(=O)N(/N=N/c1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N	27979902	YWTRWASEJOOKRU-ZQHSETAFSA-N	440.307	5.312	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@]2(C[C@H](Br)c3ccccc32)[C@@H]1c1ccc(F)cc1	587324531	QYOXTXYVYVYBSE-WPYKKVEZSA-N	439.280	5.625	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2C12[C@@H](Br)CCCCC[C@@H]2Br	963242475	QBOHUJSEUZPEGR-SNRMKQJTSA-N	443.267	6.030	50	1	IKGF	
CC[Si](CC)(CC)O[C@H](SS[C@@H](O[Si](CC)(CC)CC)C(C)C)C(C)C	1911584151	MMDRDCYXMDXNBQ-WOJBJXKFSA-N	438.892	8.376	50	1	IKGF	
C=C[C@@](CC)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OO	2356795081	IGVMCCONYZLMAN-TUDBYFQPSA-N	430.673	7.167	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1c(F)cc(F)cc1F)CC2=O	587465013	DZSOJWHKEVLFLX-LJQANCHMSA-N	429.232	5.018	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1Cc1cccs1	587530669	GRGUSVAVBHKPFD-RUZDIDTESA-N	440.008	6.193	50	1	IKGF	
Cc1ccnc2c1CCN[C@H]2c1c(O)ccc(O[Si](C)(C)C(C)(C)C)c1Br	963075102	ZRFUWZRSJCPMDJ-FQEVSTJZSA-N	449.465	5.477	50	1	IKGF	
C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@]2(C)O1	85673661	DFTUPAXJLNIGJB-QGEAQQNRSA-N	448.647	6.904	50	1	IKGF	endogenous,in-man
COC(C[C@]1(/C=C/O[Si](C(C)C)(C(C)C)C(C)C)C(=O)N(C)c2ccccc21)OC	195516665	UZJLXBDQERCVQA-ZXYASIKESA-N	433.665	5.616	50	1	IKGF	
CC(C)Sc1nc(Nc2cccc(O)c2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	299869508	UUXGWAWTZHFHHC-IBGZPJMESA-N	439.972	5.756	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3ccnc(Cl)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587058375	YKZIEAQXRJAPCD-ZROIWOOFSA-N	442.737	6.390	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(Cc4ccc(F)cc4)c1C)[C@@H](C2)C3=O	587427502	IHFYSDAJYYQICC-SQJMNOBHSA-N	439.914	5.183	50	1	IKGF	
Cc1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F	587558403	RUJQLOXGORAKEO-UGKGYDQZSA-N	443.268	5.092	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(F)c(F)c2)N1	587723724	BYURYRXJFNDJQF-XLFHBGCDSA-N	449.108	5.039	50	1	IKGF	
CC(C)=CCC/C(C)=C/c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587968499	RAEXTCLWKTWTJZ-YRNVUSSQSA-N	445.295	8.133	50	1	IKGF	
Cc1sc2c(c1C)CCN[C@]2(CBr)c1cc(F)ccc1Br	963008157	JVSVWGJYRAZREL-MRXNPFEDSA-N	433.184	5.051	50	1	IKGF	
CC[C@@H]1OCCC[C@H]1c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	586914399	VVOMWCYVOCMMMJ-SKDRFNHKSA-N	435.256	6.655	50	1	IKGF	
CCOc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1CCl	587327695	QUZCEFIATPLRTD-ILBGXUMGSA-N	440.898	5.943	50	1	IKGF	
C=C1C[C@](C)(CCCCCCCCC=CC=Cc2ccccc2)OO[C@@H]1CC(=O)OC	2356378434	KEHGRHHBSRPTMZ-VPUSJEBWSA-N	426.597	6.975	50	1	IKGF	
C=C(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OO	42852832	ZCYAJVHKULICIB-AXIPFUQESA-N	430.629	5.956	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccc(-c4ccc(Cl)nn4)cc3)nc2c1	587084651	FJIYSCMMHBRGJZ-UHFFFAOYSA-N	432.805	6.998	50	1	IKGF	
CC(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)Oc4ccc([N+](=O)[O-])cc4)CCC[C@]3(C)[C@H]2C[C@H]1O	2356867977	DBTJWVCUUAUKAQ-RNOBHQARSA-N	439.552	5.606	50	1	IKGF	
Cc1cc2c(cc1F)[C@@](CBr)(c1cccc(OCc3ccccc3)c1)NCC2	962303211	VPPZNUJJFFNPMI-XMMPIXPASA-N	440.356	5.497	50	1	IKGF	
C[C@@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)[C@@H]1C[C@@H]1C	2356558833	NGJBTKPYHONYDO-DOJHQNCVSA-N	442.684	6.698	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(c2csc3ccccc23)[C@@H]1c1ccc(F)cc1	587371063	DBPBGNPIXWJHQP-ISKFKSNPSA-N	438.907	6.239	50	1	IKGF	
Cc1c(C)c(C)c([C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)c1C	587688284	KQWTZBJQOJZJEB-XFNZEKPQSA-N	438.812	6.147	50	1	IKGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)C3=CC[C@@]12C	2356734478	RMOSHOXMAZYZOK-PIUIFUECSA-N	438.696	7.434	50	1	IKGF	
CCCCCCCCCCCCCCCCCCSC[C@H](NC(C)=O)C(=O)CCl	43422570	QVBYYDPXUJREAC-QHCPKHFHSA-N	448.157	7.294	50	1	IKGF	
COc1ccc([C@@H]2C(C#N)=C(N)Oc3ccc(Sc4nc5ccccc5s4)cc32)cc1	64447111	ZRNGBYWUHGOBPW-QFIPXVFZSA-N	443.553	5.674	50	1	IKGF	
COc1ccc(OC)c([C@@H]2C(C#N)=C(C)N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)c1	103582951	MAOYBDWWCFBDBN-VOIUYBSRSA-N	434.923	6.083	50	1	IKGF	
CC(C)[C@@H]1C=CC[C@H]2[C@H]3[C@](C)(CC[C@@]21CBr)[C@@H](Br)CC[C@@]3(C)O	148039043	HCMVLQWBPGWDHY-INCXTXFYSA-N	448.283	5.941	50	1	IKGF	
COc1cc(OC)c([C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1CCl	587540764	BPUVZAPUWVNKTI-ZJSXRUAMSA-N	440.879	5.025	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)([C@H](Cl)N=O)N1	587689179	QNAURKVVWBSEDU-TVNTUTRRSA-N	432.120	5.351	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CSC#N)(c2cccc3ccccc23)N1	587843435	IEOSVYSKZKTBJY-JLCFBVMHSA-N	441.369	5.733	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Cl)cc(N=C=S)cc1Cl	587897028	SYOBYUSAODHMNH-UHFFFAOYSA-N	444.170	5.745	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@]34C=C[C@@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	255210942	FWPYIYVSYQRISA-ZJBQAQMGSA-N	426.641	6.394	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc([C@H](Cl)c2ccccc2)cc1	587884634	OSRPXUNUSYZJAO-XMMPIXPASA-N	442.773	6.032	50	1	IKGF	
CCCCCCCC/C=C\CCCCCCCC(=O)N/N=C/c1ccc(O)c(OC)c1	1857650353	AIQNTHUDICZKCW-GKLGADECSA-N	430.633	6.888	50	1	IKGF	
CC(C)(C)OC(=O)N[C@H](Cc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)C(C)(C)C	587204095	HYDPHIFNWBFDQO-CQSZACIVSA-N	443.482	6.702	50	1	IKGF	
Cc1ccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)o1	587324135	WGTRSYNVTOLDFP-PZJWPPBQSA-N	431.257	5.082	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1ccccc1)(c1cccc(CBr)c1)[C@@H](C2)C3=O	587412937	KMEXJUAERHUSMB-GBXCKJPGSA-N	435.317	5.281	50	1	IKGF	
CCO/C(O)=C1\C(CSc2ccccc2)=NC(C)=C(C#N)[C@@H]1c1cccc([N+](=O)[O-])c1	34802475	HIDOOLYHDGLPAN-JSMIYBGHSA-N	435.505	5.529	50	1	IKGF	
COc1ccc(OC)c([C@H]2C(C#N)=C(C)N=C3C[C@@H](c4ccc(Cl)cc4)CC(O)=C32)c1	103582947	MAOYBDWWCFBDBN-GYCJOSAFSA-N	434.923	6.083	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@@]12C	195521716	UDKXRKKPBOEFRD-YDAYJGGXSA-N	432.645	5.878	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3cccc(F)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587054448	FVOWCOPLOUAGOZ-GDNBJRDFSA-N	425.294	6.481	50	1	IKGF	
N#CSC[C@@]1(c2sccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587373998	JULISTLTZZFKQP-GHTZIAJQSA-N	445.924	5.715	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(CBr)cc2)N1	587673506	NMYYCULBRZCKAL-BBATYDOGSA-N	427.155	5.281	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(-c2nc(CCl)cs2)c1	587897633	MWCXYTLPACKRHR-UHFFFAOYSA-N	449.790	5.566	50	1	IKGF	
Nc1c(C(=O)NN=Cc2cccs2)oc2nc(-c3ccccc3)cc(-c3cccs3)c12	958029484	GSYYORXKBCBDFG-UHFFFAOYSA-N	444.541	5.631	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@@]21C)OO5	2356497038	XCRHWCBOUDKLGM-VXWIGNFWSA-N	444.656	5.589	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(C2CCCCC2)[C@@H]1c1ccc(F)cc1	587324170	WUJBYRGJDRPKRP-IRLDBZIGSA-N	433.317	5.604	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1ccc(Oc3ccccc3)cc1)O2	587374212	OPVXCRLJDAPBBQ-HSZRJFAPSA-N	438.321	5.625	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccc(F)c(F)c2)N1	587723726	BYURYRXJFNDJQF-XYZCENFISA-N	449.108	5.039	50	1	IKGF	
Cc1cc(O)ccc1C(=O)OCCCCCCCCCCCCCCBr	1857651852	CAKCMDILGOBRGC-UHFFFAOYSA-N	427.423	6.934	50	1	IKGF	
C[C@H](CC=CC(C)(C)OO)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356307279	QTGIEXCCAJYMHL-RTOMBPRPSA-N	428.613	6.164	50	1	IKGF	
Cc1c(C)c2c(c(-c3nnc(CCCC[C@H]4CCSS4)o3)c1O)CCC(C)(C)O2	45351194	USVYUDGLDYHJPC-HNNXBMFYSA-N	434.627	6.029	50	1	IKGF	
C/C(C=O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\[C@@]12O[C@@]1(C)C[C@@H](O)CC2(C)C	144721574	TUSQPOXZYYVVMH-NDFJRAIBSA-N	448.647	6.904	50	1	IKGF	
COC(C)(C)[C@@H](Br)c1nc2cc(C(F)(F)F)c(Br)cc2[nH]1	586970168	AYTKYJHVGDSFFI-JTQLQIEISA-N	430.062	5.205	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(c2cccs2)[C@@H]1c1ccc(F)cc1	587377259	RCCZUYDOCRANFQ-UYAOXDASSA-N	433.298	5.242	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cc(Cl)cc(Cl)c1)CC2=O	587456438	OTRMOMGDKJDMNS-LJQANCHMSA-N	444.152	5.907	50	1	IKGF	
CCOc1ccc([C@]2([C@H](C)Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587689721	VGJFSZMLJWPGFR-UVARLRKDSA-N	426.757	5.392	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@@]45C[C@@H](O)CC[C@]4(C)[C@]3(CC[C@@]21C)OO5	95911231	XCRHWCBOUDKLGM-VGYMNWRNSA-N	444.656	5.589	50	1	IKGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#C[Si](C)(CCl)CCl	195476230	OSVYMBOLFGFHEY-MHMIHQHRSA-N	437.483	5.157	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2cc(Br)cc(Cl)c2[nH]1	586974664	YEFDUUDVSMBTAF-SECBINFHSA-N	428.555	6.026	50	1	IKGF	
CC1(C)[C@H]2CC[C@@]1(CBr)c1nc3ccc(O)c4c3c(c12)-c1ccccc1C4=O	586984960	QTTNXFFJTGDIAV-LFPIHBKWSA-N	434.333	5.702	50	1	IKGF	
O[C@H](c1ccc(Br)cc1)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586996745	JZJNQLGWIWKRGU-CYBMUJFWSA-N	429.208	6.065	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCCCCCCCC[C@H]2Cl)N1	587701375	BERNZJHUGUPQRM-FPDPHYFHSA-N	430.833	6.840	50	1	IKGF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587960799	CAXAWRNPUYHPRG-HTQZYQBOSA-N	433.240	6.141	50	1	IKGF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356384702	AMMKCVYTIVZBCS-JMDHTSMZSA-N	430.673	6.698	50	1	IKGF	
CC(C)[C@H](C)[C@@H]1C[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@@]12C)OO4	2356394003	ZYZIOSFBJJEPOW-KNOULGJMSA-N	440.668	6.474	50	1	IKGF	
O=C(O)CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)O)[nH]c2ccccc12	13734653	WKVZBEWEEYDDMO-UHFFFAOYSA-N	440.546	5.483	50	1	IKGF	
COC(=O)C[C@]1(O)OO[C@@](C)(C[C@H](C)CCCCCC/C=C/c2ccccc2)C[C@H]1C	147258749	ALSTZYUHBBCSGR-YXEGFMOKSA-N	432.601	6.065	50	1	IKGF	
C[C@](O)(COc1ccc(C#N)c(F)c1)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1	1857594851	VNRVTLZFVYOOEX-KRWDZBQOSA-N	440.365	5.123	50	1	IKGF	
Cc1ccc([S@@](=O)C2=C(c3ccco3)OC(N)=C(C#N)[C@@H]2c2ccc(Cl)cc2)cc1	1857645050	AWAGNTISKRWOIG-WENCNXQZSA-N	436.920	5.226	50	1	IKGF	
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)[C@H]2c2ccncc2)C1=O	1857770723	MHUKTLIQBRVPAF-HXUWFJFHSA-N	449.551	5.028	50	1	IKGF	
O=C(CCC(=O)Nc1cccc(Cl)c1)N/N=C\c1c2ccccc2cc2ccccc12	35104161	OJLFRDWWYAPUAJ-YUMHPJSZSA-N	429.907	5.515	50	1	IKGF	in-vitro
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cc(F)c(F)c(F)c1)CC2=O	587464842	BDORGEFHCNVQTF-IBGZPJMESA-N	429.232	5.018	50	1	IKGF	
COc1ccc([C@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1Cl	587544156	MXKCVWLBCQDOIL-UGKGYDQZSA-N	431.271	5.150	50	1	IKGF	
CCC[C@H](Br)[C@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21	587703822	HCVSAJAAPQHQOA-NFMODRRSSA-N	447.108	5.444	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2ccc(F)c(F)c2)N1	587724268	GNYBPQLALJBFNA-HUTHGQBESA-N	449.108	5.039	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CSC#N)(c2ccc3ccccc3c2)N1	587842324	DTXDEFRGGZIMHO-PEBXRYMYSA-N	441.369	5.733	50	1	IKGF	
Cc1[nH]nc2c1[C@@](c1cc(C#N)cc(-c3ccc(Cl)s3)c1)(C(C)C)C(C#N)=C(N)O2	1772634535	HNXNXWLREVMATR-JOCHJYFZSA-N	435.940	5.000	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1(C(=O)Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587324513	QXGPPQCGHSSSJA-DHLKQENFSA-N	449.865	5.341	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1ccc(Cl)c(C(F)(F)F)c1)O2	587383587	ZAWWBWGZTQWMAX-QGZVFWFLSA-N	448.666	5.505	50	1	IKGF	
CSc1cccc(-n2c(C)cc([C@@]3(CCl)CC(=O)c4cc(C)cc(N)c4O3)c2C)c1	587412064	XACXWGLFMIUQEA-DEOSSOPVSA-N	440.996	5.806	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1c(Cl)ccc(F)c1Cl)[C@@H](C2)C3=O	587422457	DQQPGWFYEMCUKO-YPMLDQLKSA-N	446.099	5.179	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](C)([C@H](Br)Cc1ccc(F)cc1F)CC2=O	587465136	BEGSQXPMTZUDBB-CTNGQTDRSA-N	439.296	5.353	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1F	587724189	FSJCYZUIPUHQLO-BBATYDOGSA-N	445.145	5.208	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(CBr)cc2F)N1	587726617	YKKBTPSZMUNREM-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
COc1cccc([C@]2(CCCCCCl)c3ccsc3CCN2Cc2cccn2C)c1	962374153	ODESDPKECIWMKE-RUZDIDTESA-N	443.056	6.196	50	1	IKGF	
Cc1cc([C@@]2(CCCCCl)c3cccc(F)c3CCN2[C@@H]2CCSC2)ccc1F	962712294	QVVXZSBBAWSBBN-DVECYGJZSA-N	436.011	6.290	50	1	IKGF	
C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@@]45C[C@@]35CC[C@]12C	255277743	WQGJXPXTLGQILL-XUTGVEKDSA-N	440.712	7.348	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1c(-c4ccc(F)cc4)[nH]c4ccccc14)[C@@H](C2)C3=O	587429720	WRVVKAHODYFFON-SIBVEZHUSA-N	447.893	5.864	50	1	IKGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@@]12C	2356734476	RMOSHOXMAZYZOK-HGKXYCPESA-N	438.696	7.434	50	1	IKGF	
O=C(N/N=C/c1ccc([N+](=O)[O-])cc1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1	45261560	WQKAPHPIKSJOFY-CVKSISIWSA-N	435.443	5.055	50	1	IKGF	
C[N+](C)(C)Cc1ccc(/C=C/C(=O)N2C[C@H](CCl)c3c2cc(N)c2ccccc32)cc1	73273797	VMKIBVILUBNFKB-SJFMBGHLSA-N	434.991	5.011	50	1	IKGF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C5CCCCC5)CC[C@@]43C)[C@@H]1CC(C=O)=C2Cl	299836589	NSEXHJUZKUFLEJ-SXUTZIHKSA-N	445.043	6.743	50	1	IKGF	
Cc1ccc([C@@]2(/C(C#N)=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587332902	DYRDCNHCEHWHTK-AORLAUSRSA-N	442.490	5.063	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccccc1C(F)(F)F)CC2=O	587460797	JRPCQOBTRLLHNN-LJQANCHMSA-N	443.259	5.619	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@@H](C)Cl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587543338	KHSCKSBKCUZKIY-YQYBNWHVSA-N	433.891	5.666	50	1	IKGF	
CCOc1ccc([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CCl	587685349	PTLRVBXRXHMFJA-FKIZINRSSA-N	426.757	5.523	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2cc(F)ccc2F)N1	587721474	VYEAZCICFQULDW-XYZCENFISA-N	449.108	5.039	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(F)cc2F)N1	587724983	MRMUDJVZMMAPTA-VVVCHXIZSA-N	449.108	5.039	50	1	IKGF	
CC[C@]1(Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)CC(=O)c2ccccc2C1	587959769	HSTBGTYNLKPLAK-HXUWFJFHSA-N	430.442	6.988	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	255274304	VXOZCESVZIRHCJ-IEVTWMSPSA-N	428.657	6.474	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]2(C)[C@]1(C)CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@]34C=C[C@@]12OO4	255287380	ZNDLDGMHEDJOGF-MKGFEIFNSA-N	442.684	6.864	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1)([C@H](Br)CC)CC2=O	587450562	GDIFIBBHENUEDD-IRLDBZIGSA-N	433.342	5.388	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc(NC(=O)C(C)(C)C)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587498356	NGGWHCPVPPYYNG-YHAMSUFESA-N	439.983	6.038	50	1	IKGF	
COc1ccc([C@]2(CCCCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587682526	CPJDSOMETGYTNB-RBZFPXEDSA-N	426.757	5.394	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccccc2F)N[C@H](C)Cc2cc(Br)c(F)cc21	587731357	ZCQCQTLOSIDUHB-LIBAHTEVSA-N	445.145	5.289	50	1	IKGF	
CCCCCc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H](I)C(C)(C)[C@H]1C2	1857767754	JSSYKJQHXLSUCV-SFHLNBCPSA-N	442.381	6.058	50	1	IKGF	
CC(C)CCC[C@H](C)[C@@H]1C[C@]2(O)OO[C@@H]3C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]4CC[C@@]1(C)C2=C34	2356393789	SUXPHGAHEBRLGY-MBEJDFNWSA-N	432.645	5.772	50	1	IKGF	
CC1=C(c2nc(-c3ccccc3)cs2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	49784961	KLYUVIXMZADALI-OIAHOJHWSA-N	425.550	5.787	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccccc2Cl)N1	587673764	PTOSLJOIIXKVBN-BTDLBPIBSA-N	447.573	5.414	50	1	IKGF	
CCCCC/C=C\C/C=C\C/C=C\C[C@@H](I)[C@@H]1CCCC(=O)O1	14724148	FCRONHVVGUHKJB-GSKBNKFLSA-N	430.370	6.305	50	1	IKGF	
CSc1nc(NCc2cccc(F)c2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	28862085	JDCIDTFQSPPSQG-GOSISDBHSA-N	427.936	5.280	50	1	IKGF	
COc1cc(-c2cc(=O)c3cc(O)ccc3o2)cc(OC)c1O[Si](C)(C)C(C)(C)C	195118967	XYEPSXSEENDOBW-UHFFFAOYSA-N	428.557	5.567	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2([C@@H](C)Cl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587544851	PCWMWGBAEJXSDY-ZNSVGSLASA-N	439.895	5.024	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(F)cc2F)N1	587724611	KHPMCGHRBJEFJD-XYZCENFISA-N	449.108	5.039	50	1	IKGF	
Cc1ccc(C2=C(C#N)C(=O)N[C@@](c3ccc(Oc4ccccc4)nc3)(C(F)(F)F)C2)cc1	1772615230	GLXLGDBFHWJGCN-DEOSSOPVSA-N	449.432	5.437	50	1	IKGF	
C[C@@](Cl)(/C=C/Br)[C@@H](Cl)C[C@](Cl)(CCl)CCBr	103625619	VAEZDPBPYXGPHV-LPPWJCMGSA-N	435.842	5.891	50	1	IKGF	
C[C@H](Br)c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587009025	SBEYPIXQZMLDPF-BYPYZUCNSA-N	430.034	6.439	50	1	IKGF	
O=NCc1ccc(-c2nc3c(Br)cc(S(F)(F)(F)(F)F)cc3[nH]2)cc1	587190439	OCHNXFZZOYEDQK-UHFFFAOYSA-N	442.207	6.916	50	1	IKGF	
COc1cc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)ccc1OCCCCl	587545236	QEQAFXMZXIJNOO-XUZZJYLKSA-N	440.879	5.111	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2ccc(Cl)cc2)N1	587671733	AKMPFQDPDMPBAI-QGHHPUGFSA-N	447.573	5.414	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1F	587724188	FSJCYZUIPUHQLO-ADLMAVQZSA-N	445.145	5.208	50	1	IKGF	
CN1CCc2c(Br)cccc2[C@H]1c1ccc(OCCCBr)cc1	963289624	OVMAVABLUMZYQP-LJQANCHMSA-N	439.191	5.190	50	1	IKGF	
[C-]#[N+]/C(=C/c1ccc(Nc2cnc3[nH]cc(C(=O)C(C)(C)C)c3n2)cc1)c1nccs1	1772609852	OCFCCQSJSSUFII-GZTJUZNOSA-N	428.521	5.804	50	1	IKGF	
CCCCCOc1cc2nc([C@@H](Br)C(C)(C)OC)[nH]c2cc1Br	586970550	GHEUGKXEXKLYCD-OAHLLOKOSA-N	448.199	5.755	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n([C@@H](C)c4ccccc4)c1C)[C@@H](C2)C3=O	587417335	LPFLSPLEBCBBNY-AWCXEYNZSA-N	435.951	5.605	50	1	IKGF	
Cc1cc([C@@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1F	587554464	DJPPQUSTIMXGBA-DENIHFKCSA-N	443.268	5.092	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(Cc2c(F)cccc2Cl)N1	587720494	NDNPBEHEEQBUSI-YPMLDQLKSA-N	435.139	5.592	50	1	IKGF	
CC(C)(C)[C@]1(C(Br)Br)NCCc2cc(-c3ccccc3)ccc21	962659353	BWCCKMKHIBAVMS-FQEVSTJZSA-N	437.219	5.857	50	1	IKGF	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1nc(CCCCC[C@H]3CCSS3)no1)O2	45354083	WBUOQQPYXLUZDR-SBUREZEXSA-N	448.654	6.197	50	1	IKGF	
CC(C)C1=C[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]32C)OOC1	137728548	ZZGAJQHPTXIJPH-AERJHYKLSA-N	428.657	6.475	50	1	IKGF	
COc1cccc(-c2c(CCCl)c(-c3cc(F)ccc3O)nc3c2oc2ccccc23)c1	587359851	JHMRGYBSYJTTRX-UHFFFAOYSA-N	447.893	6.950	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc(Cl)c(Cl)c2)N1	587686446	CRQWILQVZGHJQH-XLFHBGCDSA-N	437.567	5.912	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccsc1CC[C@@H]2Br	587858730	TUXKRUBZBJVINA-ZVTRXGDXSA-N	445.195	5.137	50	1	IKGF	
CCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1CCl	587327698	QUZCEFIATPLRTD-ZCYQVOJMSA-N	440.898	5.943	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCCl)(c2ccc(C(C)(C)C)cc2)N1	587683535	HOFSEDHAPHIHMG-RCDICMHDSA-N	438.812	6.292	50	1	IKGF	
O=C([C@H](Cl)[C@@]1(c2ccccc2)c2ccsc2CCN1Cc1ccco1)C(F)(F)F	962714188	RHKFFFFAEWXYQE-AZUAARDMSA-N	439.886	5.382	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(CCl)c1ccc(Br)c(Cl)c1O	963244659	XIDWTWZIFZDIJP-ZUOKHONESA-N	443.212	5.947	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@@]21C	102193890	UDKXRKKPBOEFRD-XTDVUYCWSA-N	432.645	5.878	50	1	IKGF	
N#Cc1cc(O)cc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c1	587191026	MPOJASGXOUURRN-UHFFFAOYSA-N	440.191	6.227	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(C)n(-c3ccc(Cl)cc3)c1C)([C@H](C)Cl)O2	587374393	XNRYYFBFTZVDIC-UPCLLVRISA-N	443.374	6.126	50	1	IKGF	
O=C(CCl)Nc1ccccc1[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587499325	SFQJUCBRXFUORU-HHHXNRCGSA-N	445.946	5.652	50	1	IKGF	
CCCCCCc1ccc([C@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499477	TYEWLZQULLVJEC-XHCCPWGMSA-N	425.012	7.176	50	1	IKGF	
O=C1C[C@](CBr)(c2cc(Cl)ccc2Cl)Oc2c1ccc1c2CCCC1	587499830	PMAQGAMDRVCZEG-FQEVSTJZSA-N	440.164	6.128	50	1	IKGF	
Cc1cc(C)c([C@]2([C@@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1C	587322670	HYDWGWRSKLAIHU-OQRIRGNISA-N	438.926	6.338	50	1	IKGF	
Cc1ccc([C@]2(/C(C#N)=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587332906	DYRDCNHCEHWHTK-KOXWJIBCSA-N	442.490	5.063	50	1	IKGF	
CCN(CC)c1ccc([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497408	CHQOHPVMPBACCN-DEOSSOPVSA-N	442.397	5.667	50	1	IKGF	
COc1ccc2c(c1OC)[C@](c1ccccc1)([C@H](Br)C(C)C)N(C)[C@H](C)C2	962625088	LNNTUCBQZMDXEH-ZGNKEGEESA-N	432.402	5.243	50	1	IKGF	
O=C1[C@@H](Cl)[C@H](c2ccc(Cl)cc2Cl)N1Nc1ccnc2cc(Cl)ccc12	1772610206	FUJBTZQKRJEEQZ-IRXDYDNUSA-N	427.118	5.713	50	1	IKGF	
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)[C@H]2c2ccco2)C1=O	1857649753	OOPACPMUASDAFF-IBGZPJMESA-N	438.524	5.226	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(S(F)(F)(F)(F)F)c1	587566760	AJOWJUZXNHKDEE-YLJYHZDGSA-N	444.377	6.753	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc(C(C)(C)C)cc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587685660	APCDOXFXBCLNCK-ALLJEULLSA-N	438.812	6.291	50	1	IKGF	
CC[C@@H](C=C[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356559759	MOIWXUZVOAWCDV-WGFZCLNPSA-N	444.700	7.269	50	1	IKGF	
C[C@]1(c2ccc(O)c(CCCl)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329636	YSVIULGZOIMCHN-ISKFKSNPSA-N	426.871	5.293	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cc(C)c(Cl)cc1F)CC2=O	587464836	BAFUFIDISHFVFV-FQEVSTJZSA-N	441.724	5.701	50	1	IKGF	
Cc1c([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)oc2ccccc12	587497021	BLISSFZCRIBAFO-QHCPKHFHSA-N	425.322	5.876	50	1	IKGF	
CCCC(=O)Nc1ccc([C@@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587498305	MPUZJRKUTJZELF-CPJLOUKISA-N	425.956	5.792	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)c1ccc(CCl)cc1	587541221	DXNAXTKBNZVTMJ-SHQCIBLASA-N	442.898	6.036	50	1	IKGF	
CCc1cccc2c([C@]3(CCl)N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c12	587686357	UMXSIPBFQYKAMU-XUSGNXJCSA-N	435.768	5.649	50	1	IKGF	
Cc1ccc2nc(Oc3ccc(F)cc3)c([C@@H]3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1	98084018	AOAXZMKSQCDZLV-HSZRJFAPSA-N	441.462	5.289	50	1	IKGF	
[C-]#[N+]C1=C(c2cccnc2Cl)NC(C(F)(F)F)=C(C#N)[C@@H]1c1ccc2[nH]nc(C)c2c1	261179346	VRHQGOCVJPSNMN-INIZCTEOSA-N	440.816	5.235	50	1	IKGF	
Cc1ccc([C@@]2(/C(C#N)=C/N(C)C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587332908	DYRDCNHCEHWHTK-ZPNNYPOHSA-N	442.490	5.063	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(CBr)cc2)N1	587673507	NMYYCULBRZCKAL-VOJFVSQTSA-N	427.155	5.281	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccccc2)(c2ccc(N=C=O)cc2)N1	587742678	SVAULXXSOIFHSH-NPMXOYFQSA-N	437.312	5.382	50	1	IKGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	2356389552	ZDQRDEJLQISWGS-SOGJZFECSA-N	438.696	7.722	50	1	IKGF	
O=C(Nc1ccc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1)c1ccccc1	587496779	FQULMEHPCBNBOS-HHHXNRCGSA-N	445.946	5.917	50	1	IKGF	
CCO/C=N/C1=C(C#N)[C@@H](c2ccc(Br)cc2)c2ccc3ccc(C)nc3c2O1	103200363	NYMQDBJGSSBOGB-SCRDLHCBSA-N	448.320	5.630	50	1	IKGF	
CC(C)(C)OC(=O)N1C[C@@H](c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)C(F)(F)C1	587131628	AITYVHNAWSJHQU-JTQLQIEISA-N	449.392	6.190	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1cc(C)n(-c3ccc(Cl)cc3)c1C)([C@@H](C)Cl)O2	587374395	XNRYYFBFTZVDIC-VOIUYBSRSA-N	443.374	6.126	50	1	IKGF	
Cc1ccc(C)c([C@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587672087	CVGSYQAAUMDSQX-YJYMSZOUSA-N	441.182	5.378	50	1	IKGF	
CC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)C[C@@H]1I	40467009	UWCMEEKGYROZRX-KRWDZBQOSA-N	440.284	5.453	50	1	IKGF	
NC(CO)(CO)CCCCCCCCCCc1ccc(S(F)(F)(F)(F)F)cc1	473158138	VGOWUWKXGCOTND-UHFFFAOYSA-N	433.527	6.080	50	1	IKGF	
C#CCCCCCCCC[C@H]1C[C@H](C[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1	685935574	HLXIGBXKGOXTIE-BHIFYINESA-N	440.773	6.134	50	1	IKGF	biogenic,in-vitro
Cc1cccc(COc2cccc(/C=N/NC(=O)c3cc4c(cn3)[nH]c3ccccc34)c2)c1	1857635701	USRPOTQYXRYLQS-WKULSOCRSA-N	434.499	5.367	50	1	IKGF	
Cc1ccc2c(c1)[C@@H](C(Cl)(Cl)Cl)O[P@](=O)(N(CCCl)CCCl)O2	1855880	JFCBXAYVXLGIHX-MYODQAERSA-N	441.506	5.703	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1C(C)C	587327659	QOMVWGYYALRZMY-NOZRDPDXSA-N	441.930	6.024	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCl)c1ccc(Cl)c(Cl)c1	587544178	NAHZONVRAIJWOZ-GHTZIAJQSA-N	435.690	5.795	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1C(C)C	587546552	WPJHIKKOUMPELE-ZJSXRUAMSA-N	425.912	5.487	50	1	IKGF	
Cc1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1F	587558402	RUJQLOXGORAKEO-SIKLNZKXSA-N	443.268	5.092	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2cc(Cl)sc2Cl)N1	587845011	QCOVWHHPURPNQB-ZIDLFYJRSA-N	443.596	5.973	50	1	IKGF	
CCOC(=O)c1cnc2c(cnn2C[C@H](Cl)c2ccccc2)c1NCc1ccccc1	13491833	JCURUTCUWDBWQW-NRFANRHFSA-N	434.927	5.200	50	1	IKGF	
C[C@H](c1ccc(CBr)cc1)c1nc2ccc(-c3nc4ccccc4s3)cc2[nH]1	586972813	CDXJMKUFPSNPPC-CQSZACIVSA-N	448.389	6.886	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(CCl)c1cc(C)n(-c2ccc(C)cc2C)c1C	963221415	AITHNSLVQKXNKB-RBTNQOKQSA-N	435.055	6.850	50	1	IKGF	
C=CCCC=CC=CCCCCCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@@H](CC(=O)O)OO2)O1	2356639083	CXCMJRMPCNJUNT-RCTAOEEJSA-N	434.617	6.687	50	1	IKGF	
CC(=NNC(=O)c1ccncc1)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356729930	UVRRRKXFKURMGX-ALAZFFPZSA-N	437.628	5.207	50	1	IKGF	
Cc1cc(Cl)ccc1Nc1nc(C(F)(F)F)ccc1C(=O)N/N=C/c1cccc(O)c1	45350576	LSHSVKJOTAEYAP-KBKYJPHKSA-N	448.832	5.275	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)c(Br)cc1C)CC2=O	587456304	MRDNIPOUNUYPFF-NRFANRHFSA-N	437.761	5.824	50	1	IKGF	
Cc1cccc([C@]2([C@@H](C)Br)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587670649	MGUCLEWTHXXKOL-VPZZIHKRSA-N	441.182	5.458	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(CBr)cc2)N1	587672594	GNISNCHKGDZQIS-ADLMAVQZSA-N	427.155	5.281	50	1	IKGF	
O=C1[C@H](Cl)[C@@H](c2cccc(Cl)c2Cl)N1Nc1ccnc2cc(Cl)ccc12	1772653974	MTBYBYZHNYDVRH-IAGOWNOFSA-N	427.118	5.713	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(CCC4=CCCCC4)c1C)[C@@H](C2)C3=O	587419254	XMCACLMHAFHVEX-BKMJKUGQSA-N	439.983	5.886	50	1	IKGF	
COC(=O)C[C@]1(O)OO[C@](C)(C[C@@H](C)CCCCCCCCc2ccccc2)C[C@H]1C	2356611065	HSOZFFZZJNQVGR-VNRZQXBUSA-N	434.617	5.984	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@](C)(C(=O)OCCCCCCCCCl)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	103194236	OQSIGHZALHTJJO-VLBJDTNOSA-N	444.996	5.114	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2c1	587084552	CHMUGIAGJZYJJP-UHFFFAOYSA-N	439.841	6.048	50	1	IKGF	
CC(C)CCOc1cc2nc([C@@H](Br)C(C)(C)F)[nH]c2cc1Br	587086556	CWXKEGIQBLEGER-CQSZACIVSA-N	436.163	5.934	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331233	IWYAWXORNJOWJL-RNBGLSFSSA-N	432.825	5.691	50	1	IKGF	
Cc1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1C	587538669	RBJWTDLJQVBKJR-OFNKIYASSA-N	439.305	5.261	50	1	IKGF	
Cc1ccccc1[C@]1(CBr)N[C@@H](C)Cc2ccc(F)c(Br)c21	587673175	LAXBBZHLWCDGMB-SGTLLEGYSA-N	427.155	5.069	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2cc(Cl)cc(CCl)c2O)N1	587685744	RNUKKQYAOVVGSG-YYSFKGJASA-N	433.148	5.484	50	1	IKGF	
COc1ccc([C@@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1Cl	587688193	JOJMPRKESZGDGP-XTZNXHDOSA-N	433.148	5.267	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)[C@@H](C)Cl)c(Br)c1	587901110	VXQBCBKZOOHRER-LLVKDONJSA-N	427.125	5.077	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](C)([C@@H](Br)Cc1ccc(F)cc1F)CC2=O	587465140	BEGSQXPMTZUDBB-PZJWPPBQSA-N	439.296	5.353	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(CBr)c2F)N1	587727590	OJDKPRNMRVSVJT-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
Cn1cccc1CN1CCc2sccc2[C@@]1(C)c1ccccc1NC(=O)CCCCl	962369330	CUZMYNCLGKAEAP-XMMPIXPASA-N	442.028	5.366	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587321300	IRTIUDKWAYYODK-NNIZRDCOSA-N	441.296	5.569	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C)c(Cl)c1)([C@@H](C)Br)CC2=O	587456603	RWAFJTQNYOJWTP-ASSNKEHSSA-N	437.761	5.951	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCl)c1ccc(-c2ccccc2)cc1	587541691	CZWSKDOKNGPLQU-SHQCIBLASA-N	442.898	6.155	50	1	IKGF	
CCOc1ccc([C@]2([C@H](C)Cl)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587686727	DMJDCAHTWBDAHS-UVARLRKDSA-N	426.757	5.392	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2cc(Cl)sc2Cl)N1	587845009	QCOVWHHPURPNQB-MLXNANBUSA-N	443.596	5.973	50	1	IKGF	
CCCCN(CCC)NC(=O)/C=C/c1ccc(CNCCc2c(C)[nH]c3ccccc23)cc1	1857559526	LRAZDOFSXGALPK-FOCLMDBBSA-N	446.639	5.365	50	1	IKGF	
CC1(C)CC(=C[C@@H]2CC[C@@]3(C)[C@H]2[C@@](C)(O)CC[C@H]3Br)CC[C@@H]1Br	2356397162	IPTFWOYTNXBMID-JTFDHLNYSA-N	448.283	6.227	50	1	IKGF	
CC(C)CC(=O)[C@H]1CC[C@H]2[C@@H]3CN=C4[C@@H](Br)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169714084	SKUMRKIUNUEXKH-KRYIBVGOSA-N	436.434	5.248	50	1	IKGF	
O=C1C[C@@](CBr)(c2ccccc2C(F)(F)F)Oc2c1ccc1c2CCCC1	587510005	VHFDYBJBYAGMGT-HXUWFJFHSA-N	439.271	5.840	50	1	IKGF	
C[C@H](Br)c1ccccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587875647	YUZWJRIVHMYUTI-ZDUSSCGKSA-N	425.153	5.160	50	1	IKGF	
CC(=O)O[C@@H]1CC(C)(C)[C@H](C=CC(C)=CC=CC(C)=CC=CC=C(C)C=O)[C@](C)(O)C1	2356284127	OYGIUOYIRLEKJF-CMTIAEDTSA-N	426.597	5.812	50	1	IKGF	
CC(C)[C@]1(Cl)CC[C@@H]2[C@]3(C)CCC[C@](C)(C(=O)O)[C@@H]3C[C@@H](Cl)[C@@]2(Cl)[C@H]1Cl	103939877	CUPOGARAUNRNNM-GWVZFCQUSA-N	444.270	6.523	50	1	IKGF	
CC(C)[C@H]1/C(=N/OC(=O)O[C@H](C)Cl)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	299849115	XRIXYPOCQSPUFS-REMWGKSRSA-N	428.960	6.171	50	1	IKGF	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587232526	YLLRZSRBMDNWSY-QWHCGFSZSA-N	427.439	5.257	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2cccc(F)c2)[C@H]1c1ccc(F)cc1	587334143	LNGBFYRSMHQQKD-UNMCSNQZSA-N	445.259	5.320	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(-c4ccc(C)c(C)c4)c1C)[C@@H](C2)C3=O	587417058	IUIOLJOHKZNUMW-BKMJKUGQSA-N	435.951	5.601	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@]1(CC2=O)c2ccccc2C(=O)c2cc(CCl)ccc21	587462326	YFECSIJQVIUKGX-AREMUKBSSA-N	432.903	5.537	50	1	IKGF	
C=C(CCC=C(C)C)[C@@H](CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OO	169636589	ZOEQVCRDNZMIKZ-HAEPVDKTSA-N	442.728	10.073	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(CCC3=CCCCC3)c1C)O2	587371616	HBJAHYZMNBPYNC-RUZDIDTESA-N	426.988	5.986	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1c(Br)csc1C(=O)CBr	587919212	VCXRSHPNEYBYGH-UHFFFAOYSA-N	448.563	5.150	50	1	IKGF	
Fc1ccc([C@]2(CCCCl)c3cccc(F)c3CCN2[C@H]2CCSC2)c(F)c1	962711870	QGPSQRXVBDYHMT-AOMKIAJQSA-N	425.947	5.730	50	1	IKGF	
COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC(=NNC(N)=O)[C@]12C	2356690874	OKIFINTYHZKNNY-WRGMQNCNSA-N	445.648	5.259	50	1	IKGF	
C[C@]1(CCCCCCCC[C@@H]2C=C[C@H](c3ccccc3)OO2)C[C@@]2(C)OC(=O)C[C@@H]2OO1	2356835210	KPMTVNOYGQSCJQ-YWBWYGPRSA-N	444.568	5.920	50	1	IKGF	
C[C@@](Cl)(/C=C/Br)[C@H](Cl)/C=C/C(=C/Cl)[C@H](Cl)Br	136985583	PERWYURFZFYUDN-XTONYQKHSA-N	431.810	6.139	50	1	IKGF	
CCCC[C@H]1C(=O)O[C@H]2O[C@]3(CCCCc4ccccc4)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	169340115	VYYHWSPQTXJHED-CZRUWHASSA-N	442.596	5.958	50	1	IKGF	
FS(F)(F)(F)(F)c1cc(Br)c2[nH]c(-c3cnc(Cl)s3)nc2c1	587023436	PWMGESXIPMLYNL-UHFFFAOYSA-N	440.644	6.760	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(C2CCCCCC2)[C@@H]1c1ccc(F)cc1	587319090	AEQUVTGYMUHVJT-GGAORHGYSA-N	447.344	5.994	50	1	IKGF	
C[C@]1(c2ccc(CBr)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587320069	DPBIAHLPPHFBDR-FYYLOGMGSA-N	441.296	5.701	50	1	IKGF	
COc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1F	587334753	PYMMVHJTKWSWOO-GGAORHGYSA-N	430.834	5.172	50	1	IKGF	
N#CSC[C@]1(c2ccccc2Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587368903	AYJMOPQTKZZLQZ-JTHBVZDNSA-N	439.895	5.653	50	1	IKGF	
Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C/C=C(\Cl)c1ccc(Br)cc1	1772614366	UJTKUCLVTLRMGT-KFJCKUSKSA-N	425.713	6.151	50	1	IKGF	
C=CCCCCCCCC[C@@H]1C[C@@H](C[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1	2356338183	PBTWULIMTCPHSZ-BDTNDASRSA-N	442.789	6.687	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C	2356482901	AVPAEFHIEZLSLZ-NDEPHWFRSA-N	432.648	7.693	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34CC[C@@]5(C[C@H](O)CC[C@@]5(C)C3=CC[C@@]12C)OO4	2356693263	DZFYGGVWPAFWGC-SNNLXVLRSA-N	428.657	6.618	50	1	IKGF	
Cc1ccc(C2OOC(c3ccc(/C=N/c4ccnc5cc(Cl)ccc45)cc3)OO2)cc1	72173588	LGOXRCZOPGIAHW-RWPZCVJISA-N	446.890	6.555	50	1	IKGF	
C/C(C=O)=C\CC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C	255277741	WQGJXPXTLGQILL-RXIOSICJSA-N	440.712	7.348	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCCCl)(c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1	587334439	MKLPJKSFLQMVCV-VWNXMTODSA-N	428.862	5.944	50	1	IKGF	
COc1cc2c3c(c1)O[C@](c1ccc(C(C)(C)C)cc1)([C@@H](C)Br)[C@@H](C2)C3=O	587415612	VQUDBGGTIWYPSD-UTAGQHFDSA-N	429.354	5.419	50	1	IKGF	
C[C@@]1([C@H](Br)Cc2ccc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587504218	HWAVKTANAZUMHE-IRLDBZIGSA-N	435.308	5.574	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(CBr)cc2)N1	587673505	NMYYCULBRZCKAL-ADLMAVQZSA-N	427.155	5.281	50	1	IKGF	
COc1ccc(/C=C(/C#N)[C@]2(C(C)(C)C)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1	962732021	VYQSMNLXAJEUFN-BEFQWNHKSA-N	442.481	5.189	50	1	IKGF	
N#C/C(=C1/Nc2ccccc2S1)c1ccnc(NCCc2ccc(Cl)c(Cl)c2)n1	13647763	CIINOEBXKOBWCA-XSFVSMFZSA-N	440.359	5.848	50	1	IKGF	
Cc1nnc2sc(C(=O)NCc3ccc(S(F)(F)(F)(F)F)cc3)c(N)c2c1C	220910622	PSCQDXGBEMJRFR-UHFFFAOYSA-N	438.447	5.478	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(-c4cccc(Cl)c4)c1C)[C@@H](C2)C3=O	587416594	BKKKMTUVYGOYIS-RDPSFJRHSA-N	442.342	5.638	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc3c4c(c1)cc(O)n4CCC3)CC2=O	587460272	LOMAUFKAQDIKJK-XMMPIXPASA-N	425.912	5.051	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1c(F)cccc1Cl)CC2=O	587468417	XDXBKAJTCJLVME-LJQANCHMSA-N	427.697	5.393	50	1	IKGF	
O=C(Nc1ccc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1)c1ccccc1	587496785	FQULMEHPCBNBOS-MHZLTWQESA-N	445.946	5.917	50	1	IKGF	
CC1(C)CCC(Cc2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)CC1	587963953	WSGVBXJZKLYODQ-UHFFFAOYSA-N	447.311	7.742	50	1	IKGF	
CC(=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4)[C@@H](C)C(C)C	2356390191	SYKHRTNFTAGHBY-BBMUKVHRSA-N	440.668	6.784	50	1	IKGF	
CCCCN(CCCC)NC(=O)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1	28641771	DDEVSWOQIJNXOZ-UHFFFAOYSA-N	433.640	6.250	50	1	IKGF	
O=C(NN=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Br)cc1	68582130	NGHAWISGWOGYSI-UHFFFAOYSA-N	448.147	5.938	50	1	IKGF	biogenic
CCCn1c(C)cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587328928	WPXQISFTSAWDAL-UKILVPOCSA-N	441.930	5.853	50	1	IKGF	
O=N[C@H](Cl)[C@@]1(c2ccc(Cl)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587542146	FWBCQGXAIGDLFG-YYWHXJBOSA-N	430.243	5.234	50	1	IKGF	
CCC[C@H](Br)[C@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21	587706128	OHHXACALYLRGQL-PSEJXSGSSA-N	447.108	5.444	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2cccc(C(F)(F)F)c2)N1	587710798	FGBLWCFRLJQMDR-BMLIUANNSA-N	436.674	5.624	50	1	IKGF	
Clc1ccsc1[C@@]1(CBr)c2ccsc2CCN1Cc1ccco1	962705172	KKAJLVLDZGDKTC-QGZVFWFLSA-N	428.804	5.753	50	1	IKGF	
C[C@H](CC(=O)C[C@H](C[C@@H](C)C(Cl)(Cl)Cl)c1nccs1)C(Cl)Cl	2356798944	TUBAUTQJLDVKQN-BBBLOLIVSA-N	425.636	6.412	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCl)CC12CC3CC(CC(C3)C1)C2	587542337	GPYGTIXLLYIRSD-ALHNQMNISA-N	438.951	5.938	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(CCc2ccccc2)N1	587673034	JTYCGADMIGVDET-DJJJIMSYSA-N	441.182	5.345	50	1	IKGF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@]4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	44351747	MUKFLVKMTBSLHF-FKEZBPIESA-N	444.700	7.413	50	1	IKGF	
CC(/C=C/[C@@H](Cl)[C@](C)(Cl)/C=C/Br)=C(Br)Br	86000658	KFRMUOXPJSGGJS-ARGRFEAMSA-N	441.816	6.077	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O[C@H](c3ccccc3)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	169372040	SPGVMOVJOUDMNM-RXOJOVISSA-N	442.474	5.515	50	1	IKGF	
CC(C)(C)OC(=O)Nc1cnc(-c2nc3cc(S(F)(F)(F)(F)F)ccc3[nH]2)s1	587023576	QRGVAYMAIKQUPM-UHFFFAOYSA-N	442.435	6.691	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C(C)(C)C)cc1)([C@@H](C)Br)CC2=O	587456002	IPFCYIOJDCVJQU-MYYSRTQBSA-N	445.397	6.286	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CBr)CCc1ccccc1	587537391	DSIWFJJJXVUFLK-NZQKXSOJSA-N	439.305	5.120	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCCl)(c2ccc(C(C)(C)C)cc2)N1	587684074	KFWPHWFVFAXRCJ-PEBXRYMYSA-N	438.812	6.292	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2c(F)cccc2F)N1	587722126	QYPNSNWHBNIVGA-XLFHBGCDSA-N	449.108	5.039	50	1	IKGF	
CCN(CC)C(=O)c1nc2ccccc2c(-c2ccccc2)c1CI	45384129	IRMLZGIFRMAVJP-UHFFFAOYSA-N	444.316	5.319	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3	119286125	VXOZCESVZIRHCJ-GJQWXHACSA-N	428.657	6.474	50	1	IKGF	in-man
CCCCCCCCCCCCCCCCNc1ccc([C@H](C#N)O[Si](C)(C)C)cc1	195357298	KPXDMCCKBPCZHA-MHZLTWQESA-N	444.780	8.996	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](Br)Cc1cccc(Cl)c1F)O2	587386258	UYRURZAIXVMZFW-LPHOPBHVSA-N	426.713	5.100	50	1	IKGF	
COc1cc(C)c([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C	587498954	KJBGCIIBLVLSGR-HSZRJFAPSA-N	429.354	5.446	50	1	IKGF	
CC[Si](CC)(CC)O[C@@H]1CCC[C@@H]2[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@]2(C)CO	473113425	HCEBHRBVUGDERV-UQUMJBAASA-N	442.833	6.976	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1csc3ccccc13)CC2=O	587495373	NWYRZIQFZYAGQJ-NRFANRHFSA-N	431.351	5.815	50	1	IKGF	
CN1CCc2c(Br)cccc2[C@]1(CCl)c1ccc(O)c(Cl)c1Cl	963289606	OLGJGFHFZBNIRG-QGZVFWFLSA-N	435.576	5.432	50	1	IKGF	
CC[C@@H](C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356610395	JCLCRSATHUBFEO-QEDQHELTSA-N	442.684	6.864	50	1	IKGF	
O=C(CCCl)Nc1ccccc1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586984692	AQSPRDLMQQDSNK-UHFFFAOYSA-N	428.875	5.386	50	1	IKGF	
CCc1ccc(CC)c([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587325232	CZDQIGIWRDKPGI-AOYPEHQESA-N	438.926	6.149	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1ccc(Cl)c(C(F)(F)F)c1)O2	587383586	ZAWWBWGZTQWMAX-KRWDZBQOSA-N	448.666	5.505	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)c(OC)c1)([C@H](C)Br)CC2=O	587456268	LVJWJXJMEHGCSZ-WHEQGISXSA-N	449.341	5.006	50	1	IKGF	
C[C@H](Br)[C@]1(c2c(F)cc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587503330	GJFVZEHRNNTJSD-MQJDWESPSA-N	439.271	5.627	50	1	IKGF	
C[C@]1([C@H](Br)Cc2ccc(F)cc2F)CC(=O)c2ccc3c(c2O1)CCCC3	587504216	HWAVKTANAZUMHE-IFMALSPDSA-N	435.308	5.574	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(F)c(F)c2)N1	587723720	BYURYRXJFNDJQF-HUTHGQBESA-N	449.108	5.039	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CSC#N)(c2cccc(Cl)c2)N1	587845892	OSSRURIXTGNORM-ADLMAVQZSA-N	425.754	5.234	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1C[C@H](O)C2=C3C=C[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@@]21C)OO5	2356439799	CUXYDAJPLBLWQO-HYSVQBLBSA-N	442.640	5.509	50	1	IKGF	
C=C(C)[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)OO	2356752437	ONIMZWICGJPVTQ-JNALPPHWSA-N	428.613	6.164	50	1	IKGF	
C/C(=N/NC(=O)c1c(-c2ccccc2Cl)noc1C)c1cccc(NC(=O)C(C)C)c1	999997	QPOGYCGYTXQWMC-WGARJPEWSA-N	438.915	5.052	50	1	IKGF	
Cc1ccc2nc(-c3ccc(N4C(=O)[C@H](Cl)[C@@H]4c4ccc(Cl)cc4)cc3)sc2c1	1662772	RUOMUWZHOSWMCW-RTWAWAEBSA-N	439.367	6.620	50	1	IKGF	
CC1=C[C@@H](O)CC(C)(C)[C@@H]1/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O	38513543	SPBPMWXNKPPVSX-YZHYNDFGSA-N	432.648	7.549	50	1	IKGF	
CC1=C(/C=C/C(C)=C/C=C/C2=CC=C(C=O)[C@H](c3ccc(N(C)C)cc3)C2)C(C)(C)CCC1	40431383	STKPPBYMCZJULS-MBYOPWDYSA-N	441.659	7.877	50	1	IKGF	
O=N[C@H](Cl)[C@@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587324773	UMPNVBGYOIIFDA-BVSLBCMMSA-N	446.261	5.770	50	1	IKGF	
COc1ccc([C@@]2(CCCCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587327334	PIAOTVABIZYFNZ-ILBGXUMGSA-N	440.898	5.813	50	1	IKGF	
Cc1cc(C)c(C)c([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587330048	ZZECPNNXNCQVSE-AZGAKELHSA-N	438.926	6.258	50	1	IKGF	
Cc1cc([C@@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1Cc1ccco1	587498116	MAAASWFBZUFKQL-DWXRJYCRSA-N	437.967	6.113	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1ccc(Cl)cc1Cl	587541268	AKOBPFSGTHTXEG-NQIIRXRSSA-N	435.690	5.795	50	1	IKGF	
CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@@H]2Br	587544805	OYHSVCPZQFAIOW-YQKSMVKQSA-N	443.337	5.312	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587672365	FRWZMXABEZUNGM-DJJJIMSYSA-N	441.182	5.378	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc(Cl)cc2Cl)N1	587688189	JNJWFELAQMOATG-XYZCENFISA-N	437.567	5.912	50	1	IKGF	
COc1ccc2[nH]c(Sc3ccc4c(c3)[C@H](c3cccs3)C(C#N)=C(N)O4)nc2c1	64453978	CLUSIDNPJBHMSY-FQEVSTJZSA-N	432.530	5.002	50	1	IKGF	
CCC(=O)N(/N=N/c1cc(C(F)(F)F)ccc1C#N)c1cc(C(F)(F)F)ccc1C#N	101342151	KHOYFERVBPHVTD-ZQHSETAFSA-N	439.319	5.909	50	1	IKGF	
COc1ccc([C@@H]2CC3=NC(C)=C(C#N)[C@@H](c4cc5c(cc4Cl)OCO5)C3=C(O)C2)cc1	104033091	ZLKYNDFQJLREEL-OYLFLEFRSA-N	448.906	5.803	50	1	IKGF	
CC(C)(O)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)Oc1ccc([N+](=O)[O-])cc1	238731463	ADBZVPIMPOFRAY-DNRSQYFGSA-N	437.536	5.438	50	1	IKGF	
C/C(C=O)=C/CC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	255286767	ZDQRDEJLQISWGS-CBKVTNJMSA-N	438.696	7.722	50	1	IKGF	
C[C@H](Cl)[C@@]1(c2ccc(F)cc2F)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329659	FCENQOUUTPUWOG-PTDPWNNISA-N	432.825	5.691	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cc(Cl)ccc1Cl)CC2=O	587455866	GZCNOYYWVNRBMX-IBGZPJMESA-N	444.152	5.907	50	1	IKGF	
CC(C)(C)c1ccc([C@]2(CCCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587546201	UVYXNJCDZMXEBO-NVQXNPDNSA-N	436.935	6.176	50	1	IKGF	
CCOc1ccc([C@]2([C@@H](C)Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587689720	VGJFSZMLJWPGFR-RDXCRGQUSA-N	426.757	5.392	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1sc4ccccc4c1C)[C@@H](C2)C3=O	587453917	SQSOSBOQFHSDIO-YCRPNKLZSA-N	429.335	5.256	50	1	IKGF	
CC(C)(C)C(=O)Nc1ccc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497585	JGTYRDYDWSFBTB-VWLOTQADSA-N	425.956	5.650	50	1	IKGF	
C[C@@]1(c2ccc(CBr)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587538968	SUPYKFQEZFXQDA-KNQAVFIVSA-N	425.278	5.164	50	1	IKGF	
CC[C@@H](C)c1ccc2[nH]c(CBr)c(CCN3C(=O)c4ccccc4C3=O)c2c1	587638236	DOWHLDYLPZQLTK-CQSZACIVSA-N	439.353	5.415	50	1	IKGF	
CC[C@H](Br)[C@]1(c2ccccc2)N[C@H](C)Cc2cc(Br)c(F)cc21	587670531	LEOIIURKSURVTQ-ZUSMLRIVSA-N	441.182	5.540	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H]([C@@]23C[C@]2(C)[C@H]2CC(C)(C)C[C@H]2C=C3C=O)N1	587817873	FDLBMAMQSNTVOQ-PCMIHKLMSA-N	446.404	5.751	50	1	IKGF	
COc1ccc2nc3ccccc3c(NCCCCCCN(CCCl)CCCl)c2c1	5887431	LUJRWIHIVBKTRQ-UHFFFAOYSA-N	448.438	6.149	50	1	IKGF	
CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@H]1c1ccccc1)C(=O)[C@@H](C)Cl	35246513	SBNNKYIDZPBLAY-KBMIEXCESA-N	449.982	5.169	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(Cc3cccs3)c1C)CC2=O	587492861	CXNXYSVKLIOJLY-XMMPIXPASA-N	443.996	5.972	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(CCc2ccccc2)N1	587672133	CYBHWDJEZXMXRG-ORAYPTAESA-N	441.182	5.345	50	1	IKGF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](CCCCCCl)(c2ccccc2F)N1	962966916	BEDYOTTZCWGLBE-UWJYYQICSA-N	446.296	5.399	50	1	IKGF	
CCCCO[P@@](=O)(CP(=O)(c1ccccc1)c1ccccc1)c1ccccc1O	3670713	CQRSSOQBGSLPHQ-LJAQVGFWSA-N	428.405	5.084	50	1	IKGF	biogenic
O=C(NCCCl)NCCCCN1c2ccccc2Sc2cc3ccccc3nc21	96905902	SJXYPDQYTOOZJU-UHFFFAOYSA-N	426.973	5.156	50	1	IKGF	
Cc1ccc2nc(Oc3ccc(F)cc3)c([C@H]3C(C#N)=C(N)OC4=C3C(=O)CCC4)cc2c1	98084019	AOAXZMKSQCDZLV-QHCPKHFHSA-N	441.462	5.289	50	1	IKGF	
N#CC1=COc2ccc(Cl)cc2[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587327261	GFRNFLMRJZWHKG-VWNXMTODSA-N	433.822	5.239	50	1	IKGF	
Cc1cccc([C@@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587673961	SAGUMMQCHWIJNE-KPZWWZAWSA-N	427.155	5.069	50	1	IKGF	
COc1cccc([C@@]2(CCCCCCl)c3ccsc3CCN2Cc2cccn2C)c1	962374154	ODESDPKECIWMKE-VWLOTQADSA-N	443.056	6.196	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@]23O[C@]24C=C[C@]25C[C@@H](O)CC[C@]2(C)[C@]4(CC[C@]13C)OO5	2356485771	SPQDOUZJNYLTPG-NTWAHVCQSA-N	442.640	5.749	50	1	IKGF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356746223	DPGGKQMEXXPPJG-BQNMHKNFSA-N	430.673	6.698	50	1	IKGF	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(c1cn(CCCCC[C@@H]3CCSS3)nn1)O2	45387475	ZEDKBOBHQDEJEE-JPYJTQIMSA-N	447.670	5.863	50	1	IKGF	
CCNC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(Br)Br	71296321	GJDARRFWJFMBJC-UHFFFAOYSA-N	438.572	5.002	50	1	IKGF	
COC(C)(C)[C@H](Br)c1nc2cc(OCCC(C)C)c(Br)cc2[nH]1	586970554	GJFQTHBUGDIMDK-OAHLLOKOSA-N	448.199	5.611	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(Cl)cc1)([C@H](Br)CC)CC2=O	587454103	UZEFGDUHJHHADT-CTNGQTDRSA-N	437.761	6.032	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(CC(C)C)cc1)CC2=O	587456583	RLNWXPIVMQTKHY-QHCPKHFHSA-N	431.370	5.799	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1c(Cl)cccc1Cl)CC2=O	587457063	VIQJNIARVMKGPC-IBGZPJMESA-N	444.152	5.907	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1F	587725485	QKEVAPHJSTZPLN-BBATYDOGSA-N	445.145	5.208	50	1	IKGF	
O=C(CBr)NCCc1c(Sc2ccc(F)cc2)sc2ccc(F)cc12	6745453	YYDDDHFJIVHFDU-UHFFFAOYSA-N	442.350	5.384	50	1	IKGF	
N#CSc1c(-c2ccc([N+](=O)[O-])cc2)nc2sc(Cc3ccc(Cl)cc3)nn12	299834452	XZUCCPURTWUECP-UHFFFAOYSA-N	427.898	5.183	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2ccccc2)[C@@H]1c1ccc(F)cc1	587320566	FUAWAISLAJUOHC-IRLDBZIGSA-N	427.269	5.181	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(CCl)c(C#N)c3ccccn23)N1	587686285	UAGWPYNDQSNBSY-WLRWDXFRSA-N	432.724	5.075	50	1	IKGF	
CCOC(=O)[C@@]12Cc3cc(F)cc(c3C1)[C@](CC)(CCCCl)N2C(=O)OC(C)(C)C	962719722	UMZBHXDGJRCAES-XZOQPEGZSA-N	439.955	5.101	50	1	IKGF	
[C-]#[N+]C1=C(c2cccnc2Cl)NC(C(F)(F)F)=C(C#N)[C@H]1c1ccc2[nH]nc(C)c2c1	261179350	VRHQGOCVJPSNMN-MRXNPFEDSA-N	440.816	5.235	50	1	IKGF	
CCCCCCCCOc1cc2nc(/C=C\CBr)[nH]c2cc1Br	586972495	URBYXSRLVOYHDN-HJWRWDBZSA-N	444.211	6.473	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(C)n(-c3ccc(Cl)cc3)c1C)([C@@H](C)Cl)O2	587374392	XNRYYFBFTZVDIC-GYCJOSAFSA-N	443.374	6.126	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cn(C)c3ccccc13)CC2=O	587457312	XOYVUIASMLCZHV-JOCHJYFZSA-N	428.326	5.092	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1c(C)cc(C)c(NC(C)=O)c1C)CC2=O	587457920	DJWLOFVPKLIDPU-XMMPIXPASA-N	429.944	5.328	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(CCl)cc2)N1	587687068	YPXRMOZOGBGUCU-WNSKOXEYSA-N	444.775	6.153	50	1	IKGF	
C=C[C@](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)(OO)C(C)C	2356524236	WLNWTSOEOWZEGI-KJVZLNDXSA-N	444.700	7.413	50	1	IKGF	
Cc1c(C(=O)NN(C(=O)c2ccc(Cl)cc2Cl)C(C)(C)C)ccc2c1CC(C)(C)O2	103205488	UVMHEAKKXZQJER-UHFFFAOYSA-N	449.378	5.601	50	1	IKGF	
Cc1ccc2c3c(cc([C@@H](Cc4ccccc4)NC(=O)CCl)nc13)-c1ccccc1C2=O	586993788	OZWIYPRZTUSMDD-JOCHJYFZSA-N	440.930	5.393	50	1	IKGF	
CCOC(=O)[C@H](Cl)c1nc2c(oc3ccccc32)c(-c2cccc(OC)c2)c1C(C)C	587357440	IYNXMMMXYLYBPQ-OAQYLSRUSA-N	437.923	6.623	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(Cl)c(Cl)c1)CC2=O	587456442	OULBWSDKWPPWCC-LJQANCHMSA-N	444.152	5.907	50	1	IKGF	
COc1ccc([C@@]2([C@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587499375	MLBSNTUWZKGUPJ-XMHCIUCPSA-N	449.772	5.872	50	1	IKGF	
Cc1ccccc1[C@@]1(CBr)N[C@H](C)Cc2ccc(F)c(Br)c21	587673174	LAXBBZHLWCDGMB-KZULUSFZSA-N	427.155	5.069	50	1	IKGF	
COc1ccc([C@]2(CCCCl)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587684582	LDMUIPQUFXGZPI-XCLFUZPHSA-N	426.757	5.394	50	1	IKGF	
C[C@H](Br)[C@@]1(c2cccc(F)c2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962696373	DQEGDEZVAHJSFK-AVBTWRTFSA-N	438.381	5.355	50	1	IKGF	
C[C@]1([C@@H](Br)Cc2ccc(F)cc2F)NCCc2c(Cl)cc(Cl)cc21	963112964	UEASUDGUZMLPLR-ROUUACIJSA-N	435.139	5.639	50	1	IKGF	
Cc1c([C@]2(CBr)c3cccc(Br)c3CCN2C)oc2ccccc12	963279891	KSCCMUYJHWMFCH-FQEVSTJZSA-N	449.186	5.630	50	1	IKGF	
C=C1C[C@](C)(CCCCCCCCC=CC=Cc2ccccc2)OO[C@H]1CC(=O)OC	2356378433	KEHGRHHBSRPTMZ-BDYUSTAISA-N	426.597	6.975	50	1	IKGF	
C=C(C)[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)OO	2356565529	ZCYAJVHKULICIB-NIEPFAJXSA-N	430.629	5.956	50	1	IKGF	
C[C@@]1(c2ccc(-c3ccccc3)cc2)CC(c2ccc(-c3ccccc3)cc2)=CC(N)=C1C#N	40789594	WVBRJUMTSQDDTF-YTTGMZPUSA-N	438.574	7.502	50	1	IKGF	
CSc1nc(Nc2cccc(F)c2)c2cnn(C[C@@H](Cl)c3ccc(F)cc3)c2n1	40914908	KTMLSLLBYJRFEL-QGZVFWFLSA-N	431.899	5.550	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1cccc(OC(F)F)c1)CC2=O	587466216	MOALHTGWNMMEPV-FQEVSTJZSA-N	441.268	5.202	50	1	IKGF	
COc1cc(OC)c([C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1CCl	587540763	BPUVZAPUWVNKTI-XUZZJYLKSA-N	440.879	5.025	50	1	IKGF	
CCc1ccc([C@@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587673231	LPELVTTUHQFQFG-CWTRNNRKSA-N	441.182	5.323	50	1	IKGF	
Cc1ccc(/C=C/C(=N/NC(=O)N/N=C(/C=C/c2ccc(C)cc2)C(C)C)C(C)C)cc1	16958493	KNNOUVKDRPRHOJ-CEIQDMHBSA-N	430.596	6.353	50	1	IKGF	
Oc1ccc(Nc2cccc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c2)cc1	587242904	XZSKYYZUPFASPC-UHFFFAOYSA-N	427.398	7.337	50	1	IKGF	
O=C1C[C@](CBr)(c2c(Cl)cccc2Cl)Oc2c1ccc1c2CCCC1	587501872	ZIPKAZOVPBNGML-FQEVSTJZSA-N	440.164	6.128	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccc(C(C)(C)C)cc2)([C@@H](C)Cl)N1	587689493	TVVNSDORAZESQU-XDEPDNQISA-N	438.812	6.291	50	1	IKGF	
COC(=O)[C@H](C)[C@@H]1CC[C@@](C)(CC/C=C(\C)CCC(=O)C(C)(C)CCCC(C)=O)OO1	43123012	RLNZNXBQJCWOKE-KMKODAPDSA-N	438.605	5.526	50	1	IKGF	
C=C[C@@](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	2356619744	SICXMLBXUWOBEI-LRTYUDRISA-N	442.684	7.621	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OCC34CC5CC(CC(C5)C3)C4)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	101455857	BGHFDCMFUPDVPZ-CEEKZDOJSA-N	432.601	5.427	50	1	IKGF	
COC(C)(C)[C@@H](Br)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	586971859	ZITXBAZTCWYCIZ-JTQLQIEISA-N	430.062	5.205	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3nc(Br)ccc3Cl)[nH]c2c1	587005262	QEONLWAESXGUNT-UHFFFAOYSA-N	434.615	6.698	50	1	IKGF	
O=C1[C@@H](Cl)[C@@H](c2cccc(Cl)c2Cl)N1Nc1ccnc2cc(Cl)ccc12	1772653973	MTBYBYZHNYDVRH-DLBZAZTESA-N	427.118	5.713	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3C(=O)C[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@]21C)OO5	2356428429	LJBJXGTWGWODIW-WAWXFLESSA-N	442.640	5.941	50	1	IKGF	
CCCCOP(=O)(OCCCC)[C@@H]1C(C#N)=C(N)Oc2ccc(Br)cc21	103249368	OVSKGBJSYWPWOQ-KRWDZBQOSA-N	443.278	5.403	50	1	IKGF	
CSCCNNC(=O)c1sc(SC(C)C)c(C#N)c1-c1ccc(Cl)cc1	103301046	YAAQLHVJCBQSIC-UHFFFAOYSA-N	426.032	5.038	50	1	IKGF	
CC(=O)c1c(C)[nH]c([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587328215	UDMBIZHPTXRLHG-XUZZJYLKSA-N	441.886	5.172	50	1	IKGF	
C[C@]1(c2ccc(CCBr)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587539868	YFYJTWPGNOCLHF-NFBKMPQASA-N	439.305	5.207	50	1	IKGF	
Cc1cc([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)cc(S(F)(F)(F)(F)F)c1	963228370	RNMANOFUJIXZFC-RBUKOAKNSA-N	444.425	5.889	50	1	IKGF	
N#CC1=COc2ccc(Cl)cc2[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587327258	GFRNFLMRJZWHKG-ISKFKSNPSA-N	433.822	5.239	50	1	IKGF	
CCC(F)(F)c1nc2nc(C)cc(Nc3ccc(S(F)(F)(F)(F)F)cc3)n2n1	73314612	PYAJSQKAKKJIPC-UHFFFAOYSA-N	429.365	6.336	50	1	IKGF	
C[C@H]1/C=C/C[C@H](Br)[C@@H]2C[C@@H](Cl)[C@@H](C[C@@H](/C=C\C=C/Br)O1)O2	103564712	IWDNSNQPVYRRTQ-VROMDJLUSA-N	440.603	5.103	50	1	IKGF	biogenic,in-vitro
FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccncc3-c3ccc(Cl)cc3)nc2c1	587075994	HCBFCIXKVRZTFR-UHFFFAOYSA-N	431.817	7.603	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)([C@H](CC(C)C)NC(=O)OC(C)(C)C)CC2=O	587462288	XFYPQIYUGANEFG-CVDCTZTESA-N	439.980	5.227	50	1	IKGF	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@@H]3CC[C@]2(C#N)O[Si](C)(C)C)C1	2356467555	VSNTYDAJMLTELQ-JYIWJRGISA-N	429.677	5.995	50	1	IKGF	
CC=C(CC[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356609462	BGMWRNYOBDTZKI-VAMFWQCBSA-N	442.684	7.008	50	1	IKGF	
CC(C)[C@@H]1C=CC[C@@H]2[C@@H]3[C@](C)(O)CC[C@H](Br)[C@]3(C)CC[C@]12CBr	2356661577	HCMVLQWBPGWDHY-JIWXIQHESA-N	448.283	5.941	50	1	IKGF	
O=C(N/N=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)c1c[nH]c2ccccc12	73240480	SNCHNZIIZBUKFW-QDTIIGTASA-N	426.907	5.588	50	1	IKGF	
Cc1ccc2c(c1)Sc1cc3ccccc3nc1N2CCCNC(=O)NCCCl	96905901	VTAGHLODJWJPIG-UHFFFAOYSA-N	426.973	5.074	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCC3C4CC5CC(C4)CC3C5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4	195240728	VRRNVNONUMWOLO-GUSTVIMFSA-N	432.601	5.283	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccccc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587672274	YZVPPALNYVQQDV-SOZUMNATSA-N	427.155	5.149	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)cc2CBr)N1	587731777	ZWHHCIXFKGMRCM-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
C[C@@]12CC[C@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2O	11679953	FRPJXPJMRWBBIH-DXGJXXFVSA-N	440.411	5.182	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@H]1C[C@@]2(O)OO[C@H]3C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]4CC[C@@]1(C)C2=C34	255269093	SUXPHGAHEBRLGY-FWIIPTFESA-N	432.645	5.772	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3nc(Cl)c[nH]c-3n2)c(C)n1-c1cccc(Cl)c1Cl	587056815	RWBFAJYITQXIIO-NTUHNPAUSA-N	443.725	5.736	50	1	IKGF	
CC(C)(C)c1ccc(-c2nc3cccc4c3c(c2CCCl)-c2ccccc2C4=O)cc1	587104281	QWPLMLWJWOSAFY-UHFFFAOYSA-N	425.959	7.192	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1c(F)cc(F)cc1F)([C@H](C)Br)CC2=O	587465031	FFRHEKGXJICHSM-FVINQWEUSA-N	443.259	5.406	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccccc2Cl)N1	587673129	KLYBZWJANJMSAU-DYZYQPBXSA-N	447.573	5.414	50	1	IKGF	
Cc1cc([C@@]2(CCl)NCCc3ccc(O)cc32)c(C)n1-c1ccc(Cl)c(Cl)c1	963350916	FBDYPWDJPJERRC-JOCHJYFZSA-N	435.782	5.735	50	1	IKGF	
CCCn1c(C)cc(/C=C(/C#N)c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)c1C	587923745	JOMDNLDZPPXYNO-UNOMPAQXSA-N	440.594	5.074	50	1	IKGF	
COc1ccc([C@]2([C@@H](C)Br)c3ccc(F)cc3C[C@H]3CCCN32)cc1Cl	963102202	KKTXQVSYQUNXRZ-QKAVXHIFSA-N	438.768	5.535	50	1	IKGF	
O=C(CCl)Nc1cc2c(cc1-c1cc3c4c(cccc4n1)C(=O)c1ccccc1-3)OCO2	587104185	PRAWAUDIJPZWAN-UHFFFAOYSA-N	442.858	5.019	50	1	IKGF	
CC[C@H](C)c1ccc2[nH]c(CBr)c(CN3C(=O)c4ccccc4C3=O)c2c1	587638973	LOVCVXFXDVJAKQ-ZDUSSCGKSA-N	425.326	5.373	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(CBr)c(F)c2)N1	587723792	CHTBAGSQEOIWDR-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCCCl)(c2cc(F)ccc2O)N1	587732035	MSKHPLZFZHMESL-JEOXALJRSA-N	430.720	5.230	50	1	IKGF	
Cc1cc2c(cc1O)[C@@](CCCCCl)(c1ccc(Cl)c(Cl)c1)N[C@H](C(=O)O)C2	963486988	AQYYAWBGVVWPLX-GHTZIAJQSA-N	442.770	5.259	50	1	IKGF	
CCCCC=CC=CCCCCCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@@H](CC(=O)O)OO2)O1	2356705852	GAPWLWSFQQHPET-RCTAOEEJSA-N	436.633	6.911	50	1	IKGF	
COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1N(CCCl)CCCl	28461480	YZPAZGTUPFQYAM-WAYWQWQTSA-N	440.367	5.175	50	1	IKGF	
CC1=C(/C=C/C2=CC(N)=C(C#N)[C@@](C)(/C=C/C3=C(C)CCCC3(C)C)C2)C(C)(C)CCC1	40822668	OHCKPDHDKIOXAO-HZFMKESJSA-N	430.680	8.225	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(c2csc3ccccc23)[C@H]1c1ccc(F)cc1	587371367	DBPBGNPIXWJHQP-UPVQGACJSA-N	438.907	6.239	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccccc1)([C@H](Cl)C(=O)Nc1ccccc1)CC2=O	587461016	VWFAXJFFNVBKOX-AOYPEHQESA-N	449.934	5.452	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1cc(Cl)sc1Cl	587614921	VUYKBZXQCNHURU-BEFAXECRSA-N	441.719	5.856	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1C	587672730	HMVBGIHARMZFBW-ORAYPTAESA-N	441.182	5.378	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2ccc(F)cc2F)N1	587724982	MRMUDJVZMMAPTA-HUTHGQBESA-N	449.108	5.039	50	1	IKGF	
C=C[C@](C)(CC[C@H]1[C@@]2(C)CC[C@@H](Br)C(C)(C)[C@H]2CC[C@@]1(C)O)OC(C)=O	2356798919	SZPUFSNUPLSUGG-WXEUSARHSA-N	429.439	5.641	50	1	IKGF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@@]5(C)C3=CC[C@]12C)OO4)C(C)C	255273396	VOEURUAYFJJHCX-OKNUAVKUSA-N	426.641	6.538	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3cccc(C#N)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587056768	RGMDTXWXYYSWME-YVLHZVERSA-N	432.314	6.213	50	1	IKGF	
O=C1c2ccccc2-c2cc([C@H](Br)Cc3ccccc3F)nc3cccc1c23	587102546	ADTVNWCEIDZSJR-LJQANCHMSA-N	432.292	6.264	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1C[C@@H]1CCCO1	587499911	WNHVZUSGDRVQGY-UQBPGWFLSA-N	427.972	5.262	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(S(F)(F)(F)(F)F)c2)N1	587738244	LWQWRJNRHWMREJ-ABKXIKBNSA-N	446.254	6.869	50	1	IKGF	
O=C(Cc1ccccc1Nc1c(Cl)cccc1Cl)N/N=C/c1cccc([N+](=O)[O-])c1	29123267	RDSLRILWNMCUDY-ZMOGYAJESA-N	443.290	5.338	50	1	IKGF	
COc1ccc([C@@H]2C(C#N)=C(C)N=C3C[C@H](c4ccc(Cl)cc4)CC(O)=C32)cc1OC	104694931	TUIMNKISRZNAOR-BXKMTCNYSA-N	434.923	6.083	50	1	IKGF	
COc1ccc([C@@]2(CCCCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587327336	PIAOTVABIZYFNZ-UKILVPOCSA-N	440.898	5.813	50	1	IKGF	
C/C(C=O)=C(\C)CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@@]21C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3	255268800	STFSHYVJFWAGBH-UQQUTAMASA-N	438.652	6.655	50	1	IKGF	
COc1ccc([C@@]2(CSC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587370888	YNMWSWFPJOENDT-ISKFKSNPSA-N	435.476	5.009	50	1	IKGF	
CCCCCCCCc1ccc([C@]2(CCCl)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc1	587424406	ZWNXBBUHFNQWFL-KCWPFWIISA-N	441.011	6.870	50	1	IKGF	
CC[C@@H](Br)[C@]1(c2ccc(OC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587500156	QXJUOUTXGHXVKV-FYYLOGMGSA-N	429.354	5.608	50	1	IKGF	
Cc1c(C)c(C)c([C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1C	587688942	OJMGDPNTDSVKKD-RKFFSXRUSA-N	438.812	6.147	50	1	IKGF	
C[C@@]1(c2ccc(NC(=O)CCCCl)cc2)c2cccc(F)c2CCN1[C@@H]1CCSC1	962723133	ZXZINAUQLVHATC-NTKDMRAZSA-N	447.019	5.410	50	1	IKGF	
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@@]21C)[C@@]1(C)CC[C@H](O)CC1=C[C@@H]3OO)C(C)C	137675686	YERLWYOMTABZTA-MBOCNQOASA-N	430.673	7.023	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1cc(C)n(-c3ccc(Cl)cc3)c1C)([C@H](C)Cl)O2	587374390	XNRYYFBFTZVDIC-FYSMJZIKSA-N	443.374	6.126	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1cc(C)n(Cc4ccco4)c1C)([C@@H](C)Cl)[C@@H](C2)C3=O	587417429	MLVYIDHYQRFYCR-ZNSVGSLASA-N	425.912	5.025	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(Cl)cc1F	587557144	LVXVRSQJTJODBF-KNQAVFIVSA-N	433.262	5.589	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2cccc(F)c2F)N1	587726737	ZJLKNARFAOEVNL-XLFHBGCDSA-N	449.108	5.039	50	1	IKGF	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(c1nnc(CCCC[C@H]3CCSS3)o1)O2	45339908	PJLTZEYUAMXCIH-KSFYIVLOSA-N	434.627	5.807	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2c[nH]c3nccc(Cl)c23)N1	587684753	MCAJAFIYLQIQOD-LZVRBXCZSA-N	443.147	5.135	50	1	IKGF	
Cc1cc([C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(Cl)cc1F	587722630	YZOSXAJXZBLKTI-MGNBDDOMSA-N	435.139	5.706	50	1	IKGF	
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)[C@@H]2c2ccccc2)C1=O	1857770735	PIIVVTRBTKDCRV-NRFANRHFSA-N	448.563	5.633	50	1	IKGF	
CSc1nc(NCc2ccc(Cl)cc2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	28862075	FHERWQASHHLTQG-SFHVURJKSA-N	444.391	5.794	50	1	IKGF	
C=CCC/C=C\C=C/CCCCCCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](CC(=O)O)OO2)O1	44417623	CXCMJRMPCNJUNT-RABNHCQVSA-N	434.617	6.687	50	1	IKGF	
O=C(N/N=C/C1CCCCC1)c1cc2c([nH]c3ccccc32)c(-c2cccc([N+](=O)[O-])c2)n1	73162411	HORJPMLNXBXDLE-CVKSISIWSA-N	441.491	5.587	50	1	IKGF	
COc1ccc([C@@H]2CC3=NC(C)=C(C#N)[C@H](c4cc5c(cc4Cl)OCO5)C3=C(O)C2)cc1	104033082	ZLKYNDFQJLREEL-MYYSRTQBSA-N	448.906	5.803	50	1	IKGF	
COc1ccc2c(c1)[C@]1(CCO2)C[C@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586918331	WQEIPVWWYJFUHV-LIRRHRJNSA-N	432.414	6.437	50	1	IKGF	
CN(C)c1ccc(/C=N/NC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)cc1	29123186	GEFZFYBIYIDLMN-CVKSISIWSA-N	441.362	5.496	50	1	IKGF	
[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(C(C)C)nn2[C@H]1c1ccc(C#N)cc1	96175708	GDNYAKVIGULRDS-NRFANRHFSA-N	448.452	6.184	50	1	IKGF	
Cc1nn(-c2ccccc2)c2nc(SCC(=O)Cl)nc(-c3ccc(Cl)cc3)c12	103223214	IOKODWSSSPEWAB-UHFFFAOYSA-N	429.332	5.302	50	1	IKGF	
C=C[C@@](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	255252922	OGDRGCKZHFIIHA-IXBXSNBCSA-N	444.700	7.413	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3cncc(I)c3)[nH]c2c1	587184071	CNARIXHRTUEWMG-UHFFFAOYSA-N	447.170	5.887	50	1	IKGF	
Cc1cc([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1C1CC1	587689163	QIMKHAOSHKJVNC-GIPWTMENSA-N	425.773	5.358	50	1	IKGF	
Cc1ccc([C@H](Cl)[C@@]2(c3ccc(C)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)cc1	963521850	CTVORKLURKGYSR-GVUKDKGQSA-N	435.951	5.140	50	1	IKGF	
CC[C@H](C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356610397	JCLCRSATHUBFEO-YRSZLYCRSA-N	442.684	6.864	50	1	IKGF	
O=C(c1nc2cc(S(F)(F)(F)(F)F)ccc2[nH]1)c1c(Cl)ccc(F)c1Cl	587133475	QMLAQZQGOSXDQH-UHFFFAOYSA-N	435.176	6.897	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1OC)([C@@H](C)Br)CC2=O	587455596	DMFJXGKNXZXKGS-MCMMXHMISA-N	449.341	5.006	50	1	IKGF	
FC(F)(F)c1cc(C(F)(F)F)c2c(Oc3ccccc3)c(CBr)[nH]c2c1	587625445	IQPYHHHNQVYDMQ-UHFFFAOYSA-N	438.165	6.893	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc(Br)cc2)N1	587684447	WSGXGIFEDAHXTQ-BTDLBPIBSA-N	447.573	5.367	50	1	IKGF	
Cn1cccc1CN1CCc2sccc2[C@]1(CCCCCCCl)c1ccccc1	962399433	PRLSWWJFSIWLJY-VWLOTQADSA-N	427.057	6.578	50	1	IKGF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@](CCl)(c2c(-c3ccccc3)[nH]c3ccccc23)N1	962904981	XVSYMHGVSZTKLK-SQJMNOBHSA-N	434.898	5.055	50	1	IKGF	
Fc1ccc2c(c1)C[C@H]1CCCN1[C@@]2(CCCCCCCl)c1ccc(F)c(Cl)c1	963095948	DJZWQXWJCFEVSN-YKSBVNFPSA-N	438.389	7.072	50	1	IKGF	
CC(C)=CCCC(C)=CCCC(C)=CCC[C@@]1(C)[C@H](CCCO)C(=C(C)C=O)CC[C@H]1C	2356463622	GOEIPLPADMXEGG-MJLPRTPSSA-N	442.728	8.526	50	1	IKGF	
CO[C@]1(C)C[C@@H]2C(=C(C=O)[C@H]3C[C@@](C)(CC[C@H]3C(C)C)[C@@H]2C=COC(=O)C=C(C)C)O1	2356505610	JXTSCYYSAKVTKY-HKVUBSDVSA-N	430.585	5.570	50	1	IKGF	
Cc1[nH]nc2c1[C@H](c1cccc(Oc3nc(Cl)c(Cl)cc3Cl)c1)C(C#N)=C(N)O2	84651967	STYXRTWKLDCENZ-OAHLLOKOSA-N	448.697	5.084	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cc(-c3ccccc3)no1)CC2=O	587455385	BFIMTILDLAUJQG-JOCHJYFZSA-N	442.309	5.255	50	1	IKGF	
CCc1cccc2c([C@@]3(CCl)N[C@@H](C)Cc4ccc(F)c(Br)c43)c[nH]c12	587686782	XLDLKDGBMJBXGF-LAJNKCICSA-N	435.768	5.649	50	1	IKGF	
O=C(NNc1ccnc2cc(Cl)ccc12)c1ccccc1/N=C/c1ccccc1Cl	1772577043	LTNCCPSCWHDNTD-MZJWZYIUSA-N	435.314	6.049	50	1	IKGF	
CC(C)C1=C[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)OOC1	2356385795	ZZGAJQHPTXIJPH-FPADAXKTSA-N	428.657	6.475	50	1	IKGF	
CN1[C@H]2CC[C@H]1[C@@H](C(=O)OCCc1ccc(N=C=S)cc1)[C@@H](c1ccc(Cl)cc1)C2	100646692	OYLQZZGIZCVNHU-BJESRGMDSA-N	440.996	5.427	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3csc(-c4ccc5c(c4)CCO5)n3)[nH]c2c1	587016696	AOAQTWNWFDBGRN-UHFFFAOYSA-N	445.438	6.946	50	1	IKGF	
FC(F)(F)c1nc2ccc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)cc2[nH]1	587120256	FPACCYWDBHJUSN-UHFFFAOYSA-N	428.308	6.782	50	1	IKGF	
COc1cc2c3c(c1)O[C@@]([C@H](C)Br)(C14CC5CC(CC(C5)C1)C4)[C@@H](C2)C3=O	587412857	DCBMNEQGWRZJLH-BJPQTGGOSA-N	431.370	5.181	50	1	IKGF	
O=C1C[C@](CCCCl)(c2ccc(Br)cc2)Oc2c1ccc1c2CCCC1	587495086	BJJUTWDGNWRYED-JOCHJYFZSA-N	433.773	6.208	50	1	IKGF	
CCCCOc1ccc([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587498095	FJKFTGDFLIBPNK-DEOSSOPVSA-N	443.381	6.000	50	1	IKGF	
COc1ccc(-c2cc(C[C@H](C)Br)ccc2O)cc1C[C@H](C)Br	70463301	GIWVHEJUUAATKM-STQMWFEESA-N	442.191	5.720	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(CCc4cccs4)c1C)[C@@H](C2)C3=O	587449830	HQWMORVLQTYEHK-RDPSFJRHSA-N	441.980	5.299	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CC[C@@H](O)C[C@@]34C=C[C@@]12OO4	2356510642	GRGWPUZWMHKISD-CQBHYTPPSA-N	428.657	6.474	50	1	IKGF	
[C-]#[N+][C@@]12[C@@](C)(C=C)[C@H](Cl)C[C@@H]3C(C)(C)c4cccc5[nH]c(c(c45)[C@]31O)C(C)(C)[C@]21CO1	198396201	KJUYAVAQJZRMGD-BNGQEVPLSA-N	436.983	5.185	50	3	IKGF	
COc1ccc2[nH]c(C(=O)N3C[C@H](CCl)c4c3cc([N+](=O)[O-])c3ccccc43)cc2c1	72108670	IWHZOUFYJGVKJW-AWEZNQCLSA-N	435.867	5.221	50	1	IKGF	
COc1ccc([C@H]2CC3=NC(C)=C(C#N)[C@@H](c4ccc(Cl)c(Cl)c4)C3=C(O)C2)cc1	103521243	YPIGBGUOZJCEFI-QMHKHESXSA-N	439.342	6.727	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@@]21C	169301002	UDKXRKKPBOEFRD-QMTBFPNKSA-N	432.645	5.878	50	1	IKGF	
CC(C)[C@H]1[C@H](Br)[C@H]2C[C@@H]3[C@H]4[C@@](C)(O)CC[C@@H](Br)[C@]4(C)CC[C@]31C2	238751597	CEVNGDRWSBSPJM-POQKFZGESA-N	448.283	5.773	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1oc3ccccc3c1C)CC2=O	587456006	IPKPXDKGXJEFLU-QFIPXVFZSA-N	429.310	5.655	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cc(F)cc(CBr)c2)N1	587735573	XVGBIFQMONUGNO-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(N2CCC[C@H](Br)C2=O)c(C)c1	587912111	AVXXBUVWFWHDSC-IBGZPJMESA-N	446.772	5.256	50	1	IKGF	
CC(C)c1nn(C)c2c1[C@@](CCl)(c1c(-c3cccs3)[nH]c3ccccc13)NCC2	962918127	NCBAGHXGZCAWRH-HSZRJFAPSA-N	425.001	5.381	50	1	IKGF	
COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(CSCc2ccccc2)c1O	13833838	SMPHSAOFBCCNMS-DJKKODMXSA-N	447.512	5.035	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)n1C(C)C	587327660	QOMVWGYYALRZMY-UKILVPOCSA-N	441.930	6.024	50	1	IKGF	
CC1(C)[C@H]2CC[C@@]1(C)[C@]1(Oc3ccccc3C(=O)[C@@H]1C(=O)c1ccco1)[C@H]2Br	587544808	OYHSVCPZQFAIOW-ZELBVHEJSA-N	443.337	5.312	50	1	IKGF	
COc1cc([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCCCl	587682805	DLQJXNFXDOHUNA-MPBGBICISA-N	442.756	5.228	50	1	IKGF	
COC(=O)C[C@H](C)Cc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587783910	BUUVMPWXXMGZQI-SSDOTTSWSA-N	437.228	5.725	50	1	IKGF	
C[C@H](Cl)[C@]1(c2cccc(Cl)c2)c2ccccc2C[C@H]2CN(c3ccccc3)CCN21	962632375	FMAFPSIXUMVFFW-YLORPAJWSA-N	437.414	5.958	50	1	IKGF	
Cc1cc([C@]2(CCCCl)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)ccc1F	962693665	GECRMHOIJLLMDV-QUCCMNQESA-N	447.831	5.154	50	1	IKGF	
CN1CCc2c(Br)cccc2[C@@]1(CBr)c1cccc(F)c1Cl	963289039	HXMUXLDWHFLIEE-KRWDZBQOSA-N	447.573	5.368	50	1	IKGF	
c1ccc([P+](CCCCCn2ccc3ccccc32)(c2ccccc2)c2ccccc2)cc1	1857537654	MGRYLQKCZRCHLF-UHFFFAOYSA-N	448.570	6.806	50	1	IKGF	
COc1cc2c(CBr)cc3ccc(OCc4ccccc4)cc3c2cc1OC	66259732	ULPHZVMAMUUQNT-UHFFFAOYSA-N	437.333	6.484	50	1	IKGF	
COc1cc(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2)cc(Br)c1O	82158412	BMQOWDFGLUHIPN-LICLKQGHSA-N	446.304	5.771	50	1	IKGF	
COc1ccc(/C=C/c2cc(OC)c(OC)c(O[Si](C)(C)C(C)(C)C)c2)cc1[N+](=O)[O-]	195338764	YEURJYLYZNZYGA-MDZDMXLPSA-N	445.588	6.175	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]23O[C@]24C=C[C@@]25C[C@@H](O)CC[C@]2(C)[C@]4(CC[C@]13C)OO5	255266251	SPQDOUZJNYLTPG-SOPQFPBWSA-N	442.640	5.749	50	1	IKGF	
CC(C)(F)[C@H](Br)c1nc2c(Br)ccc(Br)c2[nH]1	587087315	OJGFBGPHGUEDBO-SECBINFHSA-N	428.925	5.272	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc(F)c(F)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587331235	IWYAWXORNJOWJL-SSALJHAZSA-N	432.825	5.691	50	1	IKGF	
CCC[C@H](Br)[C@@]1(C(F)(F)F)N[C@H](C)Cc2cc(Br)c(F)cc21	587703824	HCVSAJAAPQHQOA-ULOPGQLASA-N	447.108	5.444	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CSC#N)(c2ccc3ccccc3c2)N1	587842320	DTXDEFRGGZIMHO-FPTDNZKUSA-N	441.369	5.733	50	1	IKGF	
ClCCCC[C@@]1(c2ccc(Br)cc2)NCCc2c(Cl)cc(Cl)cc21	963118657	GVDLYGVKBFCMIM-IBGZPJMESA-N	447.631	6.554	50	1	IKGF	
CC(C=O)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3	2356723104	YWWKREGHNURJMN-XZJSCSIZSA-N	438.696	7.434	50	1	IKGF	
COc1ccc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1CCl	587325460	FUPSSXFIXODXAS-ISKFKSNPSA-N	426.871	5.553	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCCCl)(c1ccc(Br)cc1)CC2=O	587459059	WDJSPTCBOWNHHK-NRFANRHFSA-N	437.761	5.987	50	1	IKGF	
CCOc1ccc([C@]2([C@H](C)Cl)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587689719	VGJFSZMLJWPGFR-QAJFTPDKSA-N	426.757	5.392	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(S(F)(F)(F)(F)F)cc2)N1	587739090	TXCTVUWCJDQTCX-JDNHERCYSA-N	446.254	6.869	50	1	IKGF	
CC1(C)Cc2cc(CCl)cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2O1	587888356	LMDPMJWSDBFFBJ-UHFFFAOYSA-N	436.766	5.156	50	1	IKGF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@]2(c1ccccc1)c1ccc(CCl)cc1	962711059	PKANEVAMPQLPLG-ATIYNZHBSA-N	438.011	6.220	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	253685203	VXOZCESVZIRHCJ-VTULGBEKSA-N	428.657	6.474	50	1	IKGF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@]4(OO)C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	255237694	MUKFLVKMTBSLHF-RILHSDEGSA-N	444.700	7.413	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(c2ccc3c(c2)CCCC3)[C@@H]1c1ccc(F)cc1	587324830	AHUITTUTPSEMJK-AOYPEHQESA-N	436.910	5.903	50	1	IKGF	
O=C1C[C@](CBr)(c2cc3cc(Cl)ccc3o2)Oc2c1ccc1c2CCCC1	587500719	UYJIYYBPRGIFIM-QFIPXVFZSA-N	445.740	6.221	50	1	IKGF	
Cc1csc(-n2c(C)cc([C@@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)n1	587535890	PGFQHXQAMKEIBX-DEOSSOPVSA-N	440.996	5.837	50	1	IKGF	
CCc1cccc2c([C@@]3(CCl)N[C@H](C)Cc4ccc(F)c(Br)c43)c[nH]c12	587686785	XLDLKDGBMJBXGF-XUSGNXJCSA-N	435.768	5.649	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccccc2)(c2ccc(CCl)cc2)N1	587687066	YPXRMOZOGBGUCU-NPMXOYFQSA-N	444.775	6.153	50	1	IKGF	
CCOc1ccccc1[C@]1(CBr)c2ccsc2CCN1Cc1ccco1	962714052	YBHJCGATBALJNV-OAQYLSRUSA-N	432.383	5.437	50	1	IKGF	
C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356475981	XGUKSASAYIQRBB-AXNGLZKQSA-N	428.657	6.618	50	1	IKGF	
CC[C@H]1O[C@@H]2c3ccccc3[C@](C)(CBr)O[C@@H]2[C@H]1OCc1ccccc1F	103281942	TYXVJLYMBZWVTM-AANPDWTMSA-N	435.333	5.270	50	1	IKGF	
CC(=O)O[C@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(/C)C/C=C/C(C)C)O3)O[C@@H]2C=C1C	238789861	FCLKORKHENJDLC-PYXYHXTASA-N	440.580	5.389	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(CCC2CCCC2)[C@H]1c1ccc(F)cc1	587322145	LMJQLQYGKDQPGI-JTHBVZDNSA-N	447.344	5.994	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCCBr)(c1ccc(Cl)cc1)CC2=O	587457455	ZTTLAYIKEZDHEB-NRFANRHFSA-N	437.761	6.034	50	1	IKGF	
CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)Oc4ccc([N+](=O)[O-])cc4)CCC[C@]3(C)[C@H]2C[C@@H]1O	238731115	DBTJWVCUUAUKAQ-CDTXZAAWSA-N	439.552	5.606	50	1	IKGF	
C=C(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@H]1CC3)OO	255207471	DQRMMJNLXCQLBW-TVLHZBBMSA-N	444.700	7.557	50	1	IKGF	
C[C@]1([C@H](Br)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587321278	IQHZZIRVTNPNEG-MZYLBHOOSA-N	441.296	5.785	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C(C)(C)C)cc1)([C@H](C)Br)CC2=O	587456003	IPFCYIOJDCVJQU-OWJWWREXSA-N	445.397	6.286	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCCl)c1ccc(Cl)c(Cl)c1	587546649	XBFIUOAFJABDGT-UGKGYDQZSA-N	449.717	6.185	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)c(CCl)c1	587878291	WDNMVKYDSQCFCZ-UHFFFAOYSA-N	445.571	5.205	50	1	IKGF	
C=C(CCC=C(C)C=O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C	2356625764	YUCYVZOBBNKHJW-AMCHQKSBSA-N	438.696	7.722	50	1	IKGF	
C[C@H](CC=CC(C)(C)O)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356788740	CJTGWLKWIUSWQT-IVWZZWIXSA-N	430.629	5.343	50	1	IKGF	
Fc1cc(Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)ccc1-c1ccccc1	587145712	PHABGSLKNXUROF-UHFFFAOYSA-N	428.401	7.617	50	1	IKGF	
CCOc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587328548	VBHVXFQJDOONNU-ISKFKSNPSA-N	426.871	5.423	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CCl)(c2ncc(Cl)cc2F)[C@H]1c1ccc(F)cc1	587340471	XYQLKSJCDOCHFY-RXVVDRJESA-N	436.241	5.212	50	1	IKGF	
CCC[C@]1(CCl)c2[nH]c3ccccc3c2C[C@H](C(=O)O)N1C(=O)c1ccc(Cl)cc1	963026846	WVSXTGHGAKDIAU-XXBNENTESA-N	445.346	5.207	50	1	IKGF	
CCCCc1cc(S(F)(F)(F)(F)F)cc2c1O[C@H](C(F)(F)F)C(C(=O)O)=C2	1772628443	JNKXQPYZUHDUDS-ZDUSSCGKSA-N	426.325	6.478	50	1	IKGF	
CC(C)C(=CCOO)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C	2356605878	UVVXZNQIMSAZKZ-ADFYZVDGSA-N	444.700	7.415	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34CC[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@@]12C)OO4	2356693262	DZFYGGVWPAFWGC-LOSRKIANSA-N	428.657	6.618	50	1	IKGF	
CC(C)[C@@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356805233	ZQKSMROZLANLBC-OXPYZRFZSA-N	432.689	7.103	50	1	IKGF	
Cc1ccccc1[C@@]1(CBr)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587321857	KXNMLMIZSAVAEW-JTHBVZDNSA-N	441.296	5.489	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(Cl)cc1F	587335487	RAAIFSOWSMSRJJ-GGAORHGYSA-N	449.280	6.125	50	1	IKGF	
CC(C)(C)C(=O)Nc1ccc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497583	JGTYRDYDWSFBTB-RUZDIDTESA-N	425.956	5.650	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(CBr)c(F)c1	587556167	VIIGDOZLJNVFCV-RXVVDRJESA-N	429.241	5.129	50	1	IKGF	
COc1cc2c(cc1OC)[C@@]1(c3ccccc3-c3c(C(=O)Cl)cccc31)N(C)[C@@H](C)C2	962639699	QSANMLHFMZMWEG-HAWMADMCSA-N	433.935	5.232	50	1	IKGF	
COC(=O)CCCCCn1c(C)cc([C@@]2(CCl)NCCc3cccc(Cl)c32)c1C	963391496	VGFMTNYFRMSPMX-HSZRJFAPSA-N	437.411	5.120	50	1	IKGF	
CO/C(O)=C1\C(CSc2ccccc2)=NC(C)=C(C#N)[C@@H]1c1ccccc1C(F)(F)F	34802434	SZKIVCRSZZZYSV-VSRNGQBXSA-N	444.478	6.249	50	1	IKGF	
Cc1ccc(C2=C[C@@H](c3c(-c4ccccc4)[nH]c4ccc(Cl)cc34)C(C#N)=C(N)O2)cc1	95602566	GKVDLQXZWRRWEV-HXUWFJFHSA-N	437.930	6.646	50	1	IKGF	
CC1(C)CC2=NC(SCC(=O)Nc3ccccc3)=C(C#N)[C@@H](c3ccco3)C2=C(O)C1	102627879	UVCCARCYZCIXSX-NRFANRHFSA-N	433.533	5.557	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@]21C	195521718	UDKXRKKPBOEFRD-OLHXIXNQSA-N	432.645	5.878	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(S(F)(F)(F)(F)F)c1	587895544	SHHJITCMVCQRGJ-UHFFFAOYSA-N	444.252	6.361	50	1	IKGF	
Cc1sc2c(c1C)CCN[C@@]2(CBr)c1cc(F)ccc1Br	963008152	JVSVWGJYRAZREL-INIZCTEOSA-N	433.184	5.051	50	1	IKGF	
C=C(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356551968	YERLWYOMTABZTA-MMBDJHHKSA-N	430.673	7.023	50	1	IKGF	
C=C(C)[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OO	2356752438	ONIMZWICGJPVTQ-RQHORERVSA-N	428.613	6.164	50	1	IKGF	
C=C(Cl)[C@](Cl)(CBr)CC[C@H](Br)C(C)(C)Br	1640611	IMLDFYLIYLKGGB-WCBMZHEXSA-N	445.848	5.829	50	1	IKGF	
O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@@H]1CCSS1	34800132	LMKVUAKMZVPHNQ-INIZCTEOSA-N	447.383	5.228	50	1	IKGF	
CCCCOc1ccc([C@]2(CBr)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587457100	VROPADGHBQFDBT-HSZRJFAPSA-N	447.369	5.779	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cccc(F)c1CBr	587554718	DYTMGSLCOZWZJW-RXVVDRJESA-N	429.241	5.129	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc(-c3ccccc3)cc2)N1	587685826	RRKRQSMFXWXAQW-CMJOXMDJSA-N	444.775	6.272	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cc(CBr)ccc2F)N1	587715105	HBQCEIAZQRTUMM-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
CCCCCCCCC#Cc1ccccc1[C@H]1C(C#N)=C(N)Oc2c1ccc1ccccc21	73156611	LGIDUPYTXXNRLN-MUUNZHRXSA-N	434.583	7.160	50	1	IKGF	
COc1cc([C@@H]2C(C#N)=C(C)N=C3C[C@H](c4ccccc4)CC(O)=C32)cc(OC)c1OC	103544519	WZWQCZLJESKANZ-BXKMTCNYSA-N	430.504	5.438	50	1	IKGF	
O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cccc2nc(/C=C\CBr)[nH]c12	586972731	ALZAWAZGNMBCGY-DJWKRKHSSA-N	442.210	5.381	50	1	IKGF	
CC(C)(C)c1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CCl)cc1	587625340	GXYWMQDKPDTLFX-UHFFFAOYSA-N	433.823	7.909	50	1	IKGF	
C=C[C@@](CC)(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)OO	2356795078	IGVMCCONYZLMAN-ALQMLUSFSA-N	430.673	7.167	50	1	IKGF	
CC(C)C[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@@]5(C)C3=CC[C@]12C)OO4	2356800222	PVMGMXXMQFKWFG-PWJFNTMJSA-N	440.668	6.784	50	1	IKGF	
N#C/C(C(=O)Nc1ccc(Sc2ccccc2)cc1)=C(/O)c1ccc(C(F)(F)F)cc1	101274995	GQAKTMMMOVZMPK-MRCUWXFGSA-N	440.446	6.288	50	1	IKGF	
C=CCn1c(C)cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587327536	PWDODLXWVLUBSI-UKILVPOCSA-N	439.914	5.629	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(CCc3cccs3)c1C)O2	587414800	WCDCDURTQYOPEW-HSZRJFAPSA-N	428.985	5.399	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)([C@@H](Cl)C(=O)Nc1ccccc1)CC2=O	587461015	VWFAXJFFNVBKOX-AHWVRZQESA-N	449.934	5.452	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CSC#N)(c1sccc1Br)CC2=O	587491146	JKKOTKUVRCQIKL-SFHVURJKSA-N	438.368	5.244	50	1	IKGF	
O=C1[C@H](Cl)[C@H](c2ccc(Cl)c(Cl)c2)N1Nc1ccnc2cc(Cl)ccc12	1772656702	QJNWRXVSAATHEP-SJORKVTESA-N	427.118	5.713	50	1	IKGF	
CC(C)CCC[C@H](C)[C@@H]1C[C@]2(O)OO[C@@H]3C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]4CC[C@@]1(C)C2=C43	2356393791	SUXPHGAHEBRLGY-WYGHWXOISA-N	432.645	5.772	50	1	IKGF	
COC(C)(C)[C@@H](Br)c1nc2ccc(Br)c(C(F)(F)F)c2[nH]1	586970887	LPOMMZNOTTWUHE-JTQLQIEISA-N	430.062	5.205	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCCCl)(c2ccc(O)cc2)[C@H]1c1ccc(F)cc1	587325067	BWGAMKFGGIBIDN-UPVQGACJSA-N	426.871	5.510	50	1	IKGF	
N#CSC[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587369623	MKFVMOCRRZCCLT-FYYLOGMGSA-N	439.895	5.653	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1c(F)ccc(Cl)c1Cl)[C@@H](C2)C3=O	587422424	DGGYJFMFEXJPOZ-XTZNXHDOSA-N	446.099	5.179	50	1	IKGF	
N#CSC[C@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587604930	AGYKNGJZJPLCHL-ZEQKJWHPSA-N	439.492	5.617	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CSC#N)(c2ccc(Cl)cc2)N1	587843185	HJHYFGWIKNINOO-ZMZPIMSZSA-N	425.754	5.234	50	1	IKGF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@@]1(CCCCl)c1cc(F)ccc1O	963196788	RCZGTWFSRYXLNU-RSXGOPAZSA-N	434.942	5.917	50	1	IKGF	
N#C/C=C/c1c(OC[C@@H](N)Cc2c[nH]c3ccccc23)cncc1-c1ccc2cnccc2c1	14962547	BSKCLWQBYNIJTD-OJZQOFKYSA-N	445.526	5.264	50	1	IKGF	
O=C(O)CCC/C=C1\C[C@@H]2[C@@H](/C=N/NC(=O)Nc3ccc(Cl)c(Cl)c3)CC[C@@H]2C1	26164689	QXNRYEBZYAXVKN-CNPZLSCOSA-N	438.355	5.718	50	1	IKGF	
O=C(CCCCCCc1ccccc1)c1ncc(-c2ccc(CBr)cn2)o1	103239611	RMKARPFBBLYTOO-UHFFFAOYSA-N	427.342	6.007	50	1	IKGF	
O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Oc2ccc(F)cc2)cc1	103293328	NCDWHPSTEADWPH-ZMOGYAJESA-N	437.521	5.470	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCCCCCCCC[C@H]2Cl)N1	587705345	MYYQWMMBILOHFJ-IPHXSNPTSA-N	430.833	6.840	50	1	IKGF	
N#C/C(=C/C=C\c1ccccc1)c1nc(-c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cs1	587923225	WMCGUFKMEQRPHG-GIEIVYLJSA-N	447.538	7.718	50	1	IKGF	
COc1cc(/C(Cl)=C/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)cc(OC)c1OC	1772655159	JRDZKNWNDIWFFL-DHPBVWMDSA-N	436.895	5.415	50	1	IKGF	
C=C(CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356475982	XGUKSASAYIQRBB-RQIQMKAISA-N	428.657	6.618	50	1	IKGF	
CCCCCCCCCCNC(=O)/C(C#N)=C/c1c(C)n(CCN(C)C)c2ccccc12	49881910	XEEKZKDMVVSTMU-BSYVCWPDSA-N	436.644	5.675	50	1	IKGF	
Cc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2cc1F	587056323	OYNNSERDYIUTEM-CXUHLZMHSA-N	439.321	6.789	50	1	IKGF	
CC(C)c1ccc(OC[C@@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587543070	IPINLWMXRNTXQL-WIOPSUGQSA-N	438.907	5.534	50	1	IKGF	
Cc1cc([C@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1F	587712807	AJIGNJFZTJCELM-ZMZPIMSZSA-N	445.145	5.208	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)N1	587738158	KPTSECSGPJNGDH-ABKXIKBNSA-N	446.254	6.869	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(CCl)c1cc(C)n(-c2ccc3c(c2)CCC3)c1C	963243019	QYHXTFULNBGNOV-WRONEBCDSA-N	447.066	6.722	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)C2=C(C=O)C[C@@H]2CC(C)(C)C[C@@H]23)c(C)c1Cl	230093872	HTYGPZSURXEEQG-UJSJFMHPSA-N	432.944	5.250	50	1	IKGF	endogenous,in-man
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)[C@@H](Cl)c1ccccc1	587541708	DDMZLYMYKZTLEY-YGPDHOBYSA-N	442.898	6.229	50	1	IKGF	
CCCn1c(C)cc([C@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1C	587544858	PDMYEKSTKIOZKU-URXFXBBRSA-N	425.912	5.316	50	1	IKGF	
COc1cc([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)ccc1OCCCCl	587682807	DLQJXNFXDOHUNA-YUNKPMOVSA-N	442.756	5.228	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2cccc(F)c2F)N1	587724273	GOYAZEMMEBKXME-VVVCHXIZSA-N	449.108	5.039	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O[C@H](c3ccccc3)C(F)(F)F)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]23OO4	195334425	SPGVMOVJOUDMNM-YOHHFFNBSA-N	442.474	5.515	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc(C)c1O	587328943	WQZRWCPRYDRKQV-URXFXBBRSA-N	426.871	5.347	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2cccc(C(F)(F)F)c2)N1	587714384	PULYJVNPNYYHIK-BMLIUANNSA-N	436.674	5.624	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cc(CBr)cc(CBr)c1	587898574	NAOASNTWMVRUKL-UHFFFAOYSA-N	428.551	5.538	50	1	IKGF	
CSc1ccc([C@@]2(CBr)c3ccsc3CCN2Cc2cccnc2)cc1	963001435	BSDHXNISWZFRQS-NRFANRHFSA-N	445.451	5.562	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c(C)c1C	587329335	XTLCJPJLZYGIJU-RSXGOPAZSA-N	438.926	6.258	50	1	IKGF	
CSc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1	587379040	WUOHGQLDILCVIR-GMAHTHKFSA-N	428.912	5.746	50	1	IKGF	
Cc1c([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)sc2ccccc12	587535879	PCGTZPJYAFIOJF-QHCPKHFHSA-N	441.390	6.344	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587539410	WFSADRWFHXWWCW-OSGPJOMKSA-N	425.278	5.033	50	1	IKGF	
COc1ccc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1OCCCCl	587547375	ZTZJOCXFMMQSMX-URXFXBBRSA-N	440.879	5.111	50	1	IKGF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(CCl)c1c(-c2ccc(F)cc2)[nH]c2ccccc12	963256471	CJMYQEOSQQVQTP-WHLCRQNOSA-N	446.997	7.113	50	1	IKGF	
CC(C)C[C@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356473019	QMPQDXYRILJLLQ-VUMRARJHSA-N	428.657	6.308	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356578956	LXIJTUMNXIROPP-OIMNGTTNSA-N	444.656	5.589	50	1	IKGF	
CC(C)[C@@H]1C=CC[C@@H]2[C@H]3[C@](C)(CC[C@@]12CBr)[C@@H](Br)CC[C@@]3(C)O	2356661576	HCMVLQWBPGWDHY-GGUSCIRSSA-N	448.283	5.941	50	1	IKGF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)C(C)(C)C=C(O)C1=O	140530421	ADVPNSBGTALRGR-YAMATGSHSA-N	444.615	7.563	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1cc(C)n(-c3ccccc3C)c1C)CC2=O	587462318	YDDMBAYMZXVGNG-AREMUKBSSA-N	437.967	6.160	50	1	IKGF	
CC(C)c1ccc(OC[C@@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587688977	OMSMSSJXECJFFQ-SPLOXXLWSA-N	440.784	5.759	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2c[nH]c3cc(F)ccc23)N1	587729807	HTLGQQBZDZLZJT-GIGQVBGESA-N	425.704	5.225	50	1	IKGF	
C[C@](Cl)(C=C[C@H](Br)[C@@](C)(Cl)C=CBr)CBr	2356681772	GLSFBAAWNMTDGV-GUBZILKMSA-N	443.832	5.605	50	1	IKGF	
CC(C)(CCl)C(=O)Nc1cccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1	587497566	JFWARHBIHJUKCW-RUZDIDTESA-N	425.956	5.650	50	1	IKGF	
CC[C@H](Br)[C@@]1(c2ccccc2)N[C@@H](C)Cc2ccc(F)c(Br)c21	587669573	FGRSOCAQUOZBJA-XGINMYPSSA-N	441.182	5.540	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@H](C)Cl)N[C@@H](C)Cc2cc(Br)c(F)cc21	587689301	RNIDJOWVLLMKOP-LKOHXCRBSA-N	435.768	5.783	50	1	IKGF	
COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=NNC(N)=O)C[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C	2356320066	CQCNMHGZPMKDSP-VIZVBHRFSA-N	445.648	5.259	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@]2(c3ccccc3C[C@@H]2Br)[C@@H]1c1ccc(F)cc1	587323331	JOGUCSXTJGOISI-XJUOHMSHSA-N	439.280	5.105	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)c1ccccc1CC[C@@H]2Br	587686562	WPWDGKLCPTXNGD-RIPJAXHCSA-N	439.166	5.076	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@H](O)CC[C@]12C)OO3	119378792	VXOZCESVZIRHCJ-WXBPFPMQSA-N	428.657	6.474	50	1	IKGF	endogenous,in-man
COc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1Cl	587325648	GJWPZDMCRCFTFN-JTHBVZDNSA-N	447.289	5.687	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2cc(F)cc(F)c2)N1	587736106	YVLJPKLAGRFWMB-VVVCHXIZSA-N	449.108	5.039	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCCCl)(c2ccc(Cl)s2)N1	587849193	RGRSHKMHXPAMSQ-BMLIUANNSA-N	437.205	6.100	50	1	IKGF	
C[C@H](Br)[C@]1(c2cccs2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963196790	RERVVQGWMRXZIT-AMHTUMDSSA-N	437.406	5.898	50	1	IKGF	
Cc1c(C)c2c(c(Cn3nnnc3CCCC[C@@H]3CCSS3)c1O)CCC(C)(C)O2	45349515	OIFILPUVVMGQBD-MRXNPFEDSA-N	448.658	5.014	50	1	IKGF	
CC(C)(Cl)[C@H](Br)CC[C@](C)(Cl)[C@@H](Br)CBr	195509059	XFBFFDLDUMHHMB-WEDXCCLWSA-N	447.864	5.703	50	1	IKGF	
CC1=C(CC[C@H](C)CCl)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@@H]12	473167262	GZPNVUOEQPCQMJ-BOYFXJKMSA-N	447.059	6.331	50	1	IKGF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](CCCCCCCl)(c2ccc(F)c(Cl)c2)N1	962951830	UYPSJTKPBURBKL-CJAUYULYSA-N	447.425	7.318	50	1	IKGF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(CCl)c1ccc(Br)c(Cl)c1O	963244657	XIDWTWZIFZDIJP-RNODOKPDSA-N	443.212	5.947	50	1	IKGF	
O=C(NNc1ccnc2cc(Cl)ccc12)c1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1	1772579335	NADIPXORSMIINX-VULFUBBASA-N	445.866	5.304	50	1	IKGF	
C/C(=N\NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)c1ccc(Cl)cc1	1857615076	RTHUCIQYFRNZPH-JVWAILMASA-N	446.890	5.033	50	1	IKGF	
COc1ccc([C@H]2CC3=NC(C)=C(C#N)[C@@H](c4ccc(Br)cc4)C3=C(O)C2)cc1	103995548	JNELOFWAFFHZGE-GAJHUEQPSA-N	449.348	6.183	50	1	IKGF	
C[C@@H](Cl)C(=O)Nc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586985830	KPICIQDZZPUTHH-CYBMUJFWSA-N	428.875	5.385	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1ccc3c(Cl)c(OC)ccc3c1)CC2=O	587459985	JVIJUMYBJRUQGA-XMMPIXPASA-N	445.342	6.259	50	1	IKGF	
CCOC(=O)[C@H](c1nc(C)cs1)[C@@]1([C@H](C)Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587536124	RRIMHFDTTGWLJA-FAHJTYSBSA-N	447.984	5.009	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1C(C)C	587546550	WPJHIKKOUMPELE-XUZZJYLKSA-N	425.912	5.487	50	1	IKGF	
CC(=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)/C=C/[C@]12O[C@@]1(C)C[C@@H](O)CC2(C)C	85907264	TUSQPOXZYYVVMH-PBNHBUQRSA-N	448.647	6.904	50	1	IKGF	endogenous,in-man
CC(C)(C)[Si](C)(C)O[C@@]12CC[C@@]3(C)[C@@H](CC[C@]45C(=O)[C@@H]6[C@@H](C[C@H]34)[C@@]6(C)C5=O)[C@]1(C)C2	195229496	ZIVSKWSIKUIDAM-GDSOHNOWSA-N	428.689	5.778	50	1	IKGF	
CC(C)C[C@H]1C[C@@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255261173	QMPQDXYRILJLLQ-QOKAQHGVSA-N	428.657	6.308	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=C[C@H](O)[C@@]45C[C@@H](O)CC[C@]4(C)[C@]3(CC[C@@]21C)OO5	261523761	SUKPXTNRRMFHTM-BCBAPGJRSA-N	432.645	5.567	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(NC(=O)C(C)C)cc1)([C@@H](C)Cl)CC2=O	587459207	NDWUADGNGSIXCR-MYYSRTQBSA-N	429.944	5.427	50	1	IKGF	
Cc1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1F	587558401	RUJQLOXGORAKEO-KNQAVFIVSA-N	443.268	5.092	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(CBr)cc1F	587559680	YWOSRINNFAEULJ-GHTZIAJQSA-N	429.241	5.129	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cnc2c(c1)c(CCl)cn2C(=O)OC(C)(C)C	587910186	NMHSUYABKKPUSY-UHFFFAOYSA-N	431.319	5.620	50	1	IKGF	
Fc1cccc2c1[C@](CBr)(c1cc(Cl)c(F)c(Cl)c1)N1CCC[C@H]1C2	963095745	DOZMXXQYCXQDRZ-DJJJIMSYSA-N	447.150	5.931	50	1	IKGF	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=C[C@@]4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356463010	LUFNWRXNCOUSCX-SNMQZKIASA-N	446.716	7.493	50	1	IKGF	
COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=NNC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356780581	ZREFGLLKWFJLDH-MOTOSPBJSA-N	445.648	5.259	50	1	IKGF	
O=P(C1=C[C](c2ccccc2)OC(c2ccccc2)=C1)(c1ccccc1)c1ccccc1	2356872604	JPCTUCDOSIUCNT-UHFFFAOYSA-N	433.467	6.536	50	1	IKGF	
C=C(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@@H]1CC3)OO	255207470	DQRMMJNLXCQLBW-DISCLURWSA-N	444.700	7.557	50	1	IKGF	
CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	255245017	NHMSKRHSMBRWKM-YZRPXLPPSA-N	444.656	5.685	50	1	IKGF	
CC[C@H](c1ccccc1)[C@]1(c2ccc(OCCCl)cc2)CC(=O)c2cc(C)cc(N)c2O1	587377368	WUKOUQQXMWFSLH-YIXXDRMTSA-N	449.978	6.249	50	1	IKGF	
CCOCCOCc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587779285	XYUVDCHMPJUOKS-UHFFFAOYSA-N	425.217	5.536	50	1	IKGF	
CC(C)=CCC/C(C=O)=C\CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)cc(O)c1O	13372544	SBDYVFMWPOTKPV-JMXQUVOQSA-N	440.580	6.663	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Nc3ccc(Br)cc3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43780992	IYIUNVVSMVOHDW-YBVSZUDCSA-N	438.362	5.069	50	1	IKGF	
C[C@]1(CCCCCCCCCCCCc2ccc(O)cc2)C[C@]2(C)OC(=O)C[C@@H]2OO1	96086018	QRPPIDRCLPPPDS-RNXOBYDBSA-N	432.601	6.411	50	1	IKGF	in-vitro
O=C(NCCCCl)Oc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)c(Cl)c1	473134004	AOMZTRXRZJNZJN-UHFFFAOYSA-N	436.122	5.616	50	1	IKGF	
CSc1nc(NCCc2ccccc2F)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	40845799	UJWABHNRWWDLKV-GOSISDBHSA-N	441.963	5.322	50	1	IKGF	
N#C/C(=C\c1ccccc1)c1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1	587186938	AYRRKCFBLKEDGQ-DTQAZKPQSA-N	432.405	5.898	50	1	IKGF	
Cc1ccc(C)c([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c1	587537500	GKEBBUPGNANEAZ-NZQKXSOJSA-N	439.305	5.261	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C2CC2)([C@@H](Cl)c2ccccc2F)N1	587725366	CUZXBCSHECZALX-WFRWYCSKSA-N	426.732	5.847	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(F)(F)F)cc1N=C=S	587892420	HEVFFGILVLIJEO-UHFFFAOYSA-N	443.277	5.457	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1c(CBr)cccc1CBr	587898302	IMTDGAJAZYTIOQ-UHFFFAOYSA-N	428.551	5.538	50	1	IKGF	
COC(=O)[C@H](C)[C@@H]1CC[C@](C)(CCC=C(C)CCC(=O)C(C)(C)CCCC(C)=O)OO1	2356333484	RLNZNXBQJCWOKE-CZSZKKDXSA-N	438.605	5.526	50	1	IKGF	
CC1=NN=C2OC(N)=C(C#N)[C@@H](c3ccc(Oc4nc(Cl)c(Cl)cc4Cl)cc3)[C@H]12	84759499	DBSZVZLOORWPGR-LSDHHAIUSA-N	448.697	5.046	50	1	IKGF	
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C(C#N)=C[C@]3(C#C[Si](C)(C)C(C)(C)C)CC[C@@H]12	195409192	RTPLBDRHEPPAJI-NJTBCWBZSA-N	444.651	5.458	50	1	IKGF	
CCOCc1ccc(-c2nc3c(Br)cc(S(F)(F)(F)(F)F)cc3[nH]2)o1	586902539	FTOPNMNVEKMAKM-UHFFFAOYSA-N	447.223	6.779	50	1	IKGF	
O[C@@H](c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)C1CCOCC1	586913258	KPBIWHLUTQSAOT-GFCCVEGCSA-N	437.228	5.443	50	1	IKGF	
CCc1ccc([C@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587537389	DRUNBKNOUHZKIZ-REWPJTCUSA-N	439.305	5.207	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc(Br)cc2)N1	587683673	VNOTVOOYFKGXSA-QGHHPUGFSA-N	447.573	5.367	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@H](C)Cl)N[C@H](C)Cc2cc(Br)c(F)cc21	587689300	RNIDJOWVLLMKOP-FKQSZABXSA-N	435.768	5.783	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2c[nH]c3cc(F)ccc23)N1	587737290	YZDLSQFZUYJNME-DGIBIBHMSA-N	425.704	5.225	50	1	IKGF	
COC(=O)C[C@]1(O)OO[C@](C)(C[C@H](C)CCCCCCC=Cc2ccccc2)C[C@H]1C	2356542828	ALSTZYUHBBCSGR-QMWXCIFZSA-N	432.601	6.065	50	1	IKGF	
CCSc1ccsc1[C@@H]1C(C#N)=C(N)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2	2501737	RVYOCNZHGNGBDT-HXUWFJFHSA-N	435.618	5.801	50	1	IKGF	
C=CCOc1ccc(C(=N/NC(=O)c2ccccc2)/N=N/c2ccc(C)cc2)cc1OC	73298663	IVVRXLWINIYWNP-OVFAERKDSA-N	428.492	5.444	50	1	IKGF	
CCn1c(-c2ccccc2)c([C@@]2(CCl)CC(=O)c3cc(C)cc(N)c3O2)c2ccccc21	587372901	NNCLOBOLTKGTOF-MHZLTWQESA-N	444.962	6.318	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1cc(Cl)cc(Cl)c1)[C@@H](C2)C3=O	587414508	MSAQHBOMCWPDDA-KSSFIOAISA-N	428.109	5.040	50	1	IKGF	
O=C1C[C@](c2ccc(Cl)cc2Cl)(C(Cl)Cl)Oc2c1ccc1c2CCCC1	587498359	NGYHIAFILUKLNN-FQEVSTJZSA-N	430.158	6.537	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)N1	587738159	KPTSECSGPJNGDH-FVMDXXJSSA-N	446.254	6.869	50	1	IKGF	
CCOC(=O)c1cnc2c(cnn2C[C@H](Cl)c2ccccc2)c1NC1CCCCC1	13491825	WOCXDLCUXSXXSY-FQEVSTJZSA-N	426.948	5.333	50	1	IKGF	
O=C(N/N=C/c1cccc(COc2cccc(C(F)(F)F)c2)c1)c1ccc(O)c(Cl)c1	29126755	XHEJUHVQQWJXHM-KKMKTNMSSA-N	448.828	5.407	50	1	IKGF	
C[C@@H](CCCCCCCCc1ccccc1)C[C@@H](C)C[C@@]1(C)C[C@](C)(CC(=O)O)OO1	42878370	BXUWJKHPMWARGU-HSWFVFMJSA-N	432.645	7.356	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCC3C4CC5CC(C4)CC3C5)O[C@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	169340233	VRRNVNONUMWOLO-IPTBWTIFSA-N	432.601	5.283	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1cc(C)n(Cc4ccco4)c1C)([C@H](C)Cl)[C@@H](C2)C3=O	587417426	MLVYIDHYQRFYCR-IJHUGTEESA-N	425.912	5.025	50	1	IKGF	
O=C1C[C@](c2ccccc2)([C@@H](Cl)C(=O)Nc2ccccc2)Oc2c1ccc1c2CCCC1	587498560	ONFUSYUMEJXXKF-BDYUSTAISA-N	445.946	5.672	50	1	IKGF	
COc1ccc2[nH]cc([C@@]3(CCl)c4cccc(F)c4CCN3[C@@H]3CCSC3)c2c1	962698752	JMTLIHLIWAKUSG-IQMFZBJNSA-N	430.976	5.162	50	1	IKGF	
CC1=C(/C=C/C(C)=C/C=C/C2=CC=C(C=O)[C@H](c3ccc([N+](=O)[O-])cc3)C2)C(C)(C)CCC1	40973582	HMTNBNWFZPAROO-RWKVFFRDSA-N	443.587	7.719	50	1	IKGF	
CC(=O)O[C@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(\C)C/C=C\C(C)C)O3)O[C@@H]2C=C1C	238789858	FCLKORKHENJDLC-MTMCYPKHSA-N	440.580	5.389	50	1	IKGF	
COc1ccc([C@]2(CCCCl)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587682532	CPJDSOMETGYTNB-XCLFUZPHSA-N	426.757	5.394	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2cccc(C(F)(F)F)c2)N1	587714393	PULYJVNPNYYHIK-QGHHPUGFSA-N	436.674	5.624	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CSC#N)(c2sccc2Cl)N1	587846979	VPWPZMGYRQHZKB-XXFAHNHDSA-N	431.783	5.295	50	1	IKGF	
CC(C)[C@@H](Br)[C@@]1(c2ccccc2)NC2(CC2)Cc2ccc(Br)cc21	961613921	IPFPVZKQAIMKII-CTNGQTDRSA-N	449.230	5.791	50	1	IKGF	
O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2cc(F)cc(S(F)(F)(F)(F)F)c2)N1	963237322	XLVOKJVBAUPLFP-ROUUACIJSA-N	448.388	5.720	50	1	IKGF	
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	95911940	MOIWXUZVOAWCDV-KQASBSEXSA-N	444.700	7.269	50	1	IKGF	biogenic,in-vitro
O=C1c2ccc(O)cc2O[C@@](CBr)(c2ccccc2F)[C@@H]1c1ccc(F)cc1	587328709	CAOHWOVLHYASPL-IRLDBZIGSA-N	445.259	5.320	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(-c4ccccc4F)c1C)[C@@H](C2)C3=O	587426162	LXIAKJHIGBPRAW-MHECFPHRSA-N	425.887	5.124	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCl)c1cc(Cl)sc1Cl	587614926	VUYKBZXQCNHURU-HNAYVOBHSA-N	441.719	5.856	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2cccc(F)c2F)N1	587724275	GOYAZEMMEBKXME-XYZCENFISA-N	449.108	5.039	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@@]21C	43322984	JHRNDQFGELFISF-YHQHOCHFSA-N	432.645	5.734	50	1	IKGF	
C[C@@](Cl)(/C=C/[C@H](Br)[C@](C)(Cl)/C=C/Br)CBr	86000634	GLSFBAAWNMTDGV-MPMRZOORSA-N	443.832	5.605	50	1	IKGF	
[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(C(C)C)nn2[C@@H]1c1ccc(C#N)cc1	96175709	GDNYAKVIGULRDS-OAQYLSRUSA-N	448.452	6.184	50	1	IKGF	
N#CC(=C\c1cccc2ccccc12)/C=C1\SC(=S)N(c2ccc(C(=O)O)cc2)C1=O	103228462	GDDZYTYRIZCLQM-LLRIMJKVSA-N	442.521	5.394	50	1	IKGF	
CCO[P@@](=O)(c1ccccc1)c1ccc(Nc2cc(-c3ccccc3OC)ncn2)cc1	169712590	MNVXWIJLBYLPNE-YTTGMZPUSA-N	445.459	5.161	50	1	IKGF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587110328	ZIHBEELCQUBFTI-UHFFFAOYSA-N	447.307	6.738	50	1	IKGF	
C[C@H](Br)[C@@]1(C23CC4CC(CC(C4)C2)C3)CC(=O)c2ccc3c(c2O1)CCCC3	587500183	RPTFXULXCODHPK-JRJHLRKTSA-N	443.425	6.269	50	1	IKGF	
CCc1ccc([C@@]2(CBr)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1	587537387	DRUNBKNOUHZKIZ-NZQKXSOJSA-N	439.305	5.207	50	1	IKGF	
C[C@H](CC=CC(C)(C)OO)[C@@H]1CC[C@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356525499	QQEUWBZMBRKWBL-WDMLJXEMSA-N	430.629	5.956	50	1	IKGF	
COC(=CC(=O)N(C)[C@H](Cc1ccccc1)c1nccs1)C[C@H](C)C(Cl)Cl	2356668766	AOEGCPSVMLZAOC-WMLDXEAASA-N	427.397	5.246	50	1	IKGF	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C=O)C(C)(C)C[C@H](O)C1	13397722	AVPAEFHIEZLSLZ-GTEKMDLFSA-N	432.648	7.693	50	1	IKGF	endogenous,in-man
CC(C)=CCC/C(C)=C\C=C/C(C)=C\C=C/C(C)=C\C=C/C=C(C)/C=C\C=C(C)\C=C/C=O	206383204	ZXEPHOYZDSLBJV-CJVCETCNSA-N	442.687	9.444	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(OC)c(Cl)c1)CC2=O	587456357	NSGOWOBQJWJTEM-FQEVSTJZSA-N	439.733	5.262	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(Cl)cc1F	587557146	LVXVRSQJTJODBF-SIKLNZKXSA-N	433.262	5.589	50	1	IKGF	
Cn1cccc1CN1CCc2sccc2[C@@]1(CCCCCCl)c1cccc(Cl)c1	962374144	NWXUOPFFWAGTQZ-XMMPIXPASA-N	447.475	6.841	50	1	IKGF	
FC(F)(F)c1cccc2c1[C@](CBr)(C1CCCCC1)NCC21CCOCC1	962961172	SMHQDICDEBIPEE-FQEVSTJZSA-N	446.351	5.527	50	1	IKGF	
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2(C)[C@H]3CC[C@]2(C#N)O[Si](C)(C)C)C1	2356729436	HFIRUZWOLLSWDK-YFZYAMFLSA-N	431.693	6.075	50	1	IKGF	
Cc1ccc2c(c1)[C@H](C(Cl)(Cl)Cl)O[P@@](=O)(N(CCCl)CCCl)O2	1855886	JFCBXAYVXLGIHX-SFDCACGMSA-N	441.506	5.703	50	1	IKGF	
COC(=O)c1cnc2c(cnn2C[C@H](Cl)c2ccccc2)c1NCCc1ccc(C)cc1	13675435	FFQHLGNJCHWFAD-QFIPXVFZSA-N	448.954	5.161	50	1	IKGF	
CC1=NN=C2OC(N)=C(C#N)[C@@H](c3ccc(Oc4nc(Cl)c(Cl)cc4Cl)cc3)[C@@H]12	103038996	DBSZVZLOORWPGR-HUUCEWRRSA-N	448.697	5.046	50	1	IKGF	
COC(=O)c1ccc(Oc2ccc3nc([C@@H](Br)C(C)(C)OC)[nH]c3c2)cc1	586971331	QCMYRVMMLHWHMX-QGZVFWFLSA-N	433.302	5.003	50	1	IKGF	
O=C1c2ccccc2-c2c(CCCl)c(-c3ccc(Cl)s3)nc3ccc(O)c1c23	586994275	RIWNDAHGVHCXEE-UHFFFAOYSA-N	426.324	6.315	50	1	IKGF	
Nc1ccc(Cc2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)cn1	587254546	MGJYPULFDCMIEO-UHFFFAOYSA-N	429.212	5.551	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(c2c[nH]c3cc(F)ccc23)[C@@H]1c1ccc(F)cc1	587334192	LQOGCNDMSYDSAT-VWNXMTODSA-N	439.845	5.645	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc3c(c1)CCC3)([C@@H](C)Br)CC2=O	587455398	BKPDQCJTHCQBAI-QKFKETGDSA-N	429.354	5.478	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(CBr)c1F	587566770	BBJLIEXWCIVQHY-DYESRHJHSA-N	429.241	5.129	50	1	IKGF	
ClCc1[nH]c2c(c(Br)cc3n[nH]cc32)c1-c1ccc(Br)cc1	587620803	HGYFGVUQSOHQBS-UHFFFAOYSA-N	439.538	5.975	50	1	IKGF	
Cc1ccccc1[C@]1(CBr)N[C@@H](C)Cc2cc(Br)c(F)cc21	587674173	UENPSHANAKRUSN-SGTLLEGYSA-N	427.155	5.069	50	1	IKGF	
Cc1cc([C@]2(CCl)N[C@H](C)Cc3cc(Br)c(F)cc32)c(C)n1C(C)C	587689232	RALVBAGLFWTXBU-ODXCJYRJSA-N	427.789	5.604	50	1	IKGF	
CC[C@H](Br)[C@@]1(C(F)(F)F)N[C@@H](C)Cc2ccc(F)c(Br)c21	587704265	IDVWOGDZXHZEHV-LCWDIZFYSA-N	433.081	5.054	50	1	IKGF	
COc1ccc2[nH]cc([C@]3(CCl)c4ccccc4CCN3[C@@H](C#N)c3ccccc3)c2c1	963194493	MXCSQVGLXGMKRX-SVBPBHIXSA-N	441.962	5.782	50	1	IKGF	
O=C(Nc1cccnc1)c1ccccc1OCc1ccccc1OCCCCCCCl	1857571363	CSXROXAFTAMGGV-UHFFFAOYSA-N	438.955	6.091	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(-c3ccc(C)c(F)c3)c1C)O2	587385164	MJTAIHFKYNPIOR-DEOSSOPVSA-N	426.919	5.532	50	1	IKGF	
CC(C)(C)c1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CCCl)cc1	587625866	OBLGKKOJCMTKNZ-UHFFFAOYSA-N	447.850	7.951	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2F)([C@@H](C)Br)N1	587725358	CSOCCHLKTROHLJ-PJYBLOJUSA-N	445.145	5.289	50	1	IKGF	
Cc1ccc([C@@]2(CSC#N)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)cc1	961774588	HMXPYIAMOJEMFB-SANMLTNESA-N	449.620	5.604	50	1	IKGF	
C=CCCCCCCCC[C@@H]1C[C@H](C[C@@H](CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1	2356338185	PBTWULIMTCPHSZ-VSKRKVRLSA-N	442.789	6.687	50	1	IKGF	
CCC[C@H](Cc1ccccc1)O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@]42OO3	43427256	JYLRYHCRMICLFX-DYMAOGQMSA-N	430.585	5.622	50	1	IKGF	
CC1=C[C@H]2c3c(O)cc(CCCCCI)cc3OC(C)(C)[C@@H]2CC1	89455882	OEGVKOQMJQLGAC-IAGOWNOFSA-N	440.365	6.151	50	1	IKGF	
CCn1c(C)cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587324979	BHRXPMJHDXDGAA-LADGPHEKSA-N	427.903	5.463	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)CCc1ccccc1	587537392	DSIWFJJJXVUFLK-OFNKIYASSA-N	439.305	5.120	50	1	IKGF	
CCOc1ccccc1-c1cccc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c1	587780126	LSLYDVRDSZVMIT-UHFFFAOYSA-N	440.437	7.953	50	1	IKGF	
Cc1cccc([C@@]2(CBr)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587321745	KOLRCEQSIKJDLW-FYYLOGMGSA-N	441.296	5.489	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(c2cccc(F)c2)[C@H]1c1ccc(F)cc1	587334142	LNGBFYRSMHQQKD-RBBKRZOGSA-N	445.259	5.320	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc3c(c1)CCCC3)CC2=O	587455799	GFRFENYVFOMGFW-QHCPKHFHSA-N	429.354	5.479	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(C(C)C)cc1)([C@H](C)Br)CC2=O	587456852	SOFPMLXFGXOHPQ-WNSKOXEYSA-N	431.370	6.112	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)CCc1ccccc1	587537390	DSIWFJJJXVUFLK-NFBKMPQASA-N	439.305	5.120	50	1	IKGF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587960801	CAXAWRNPUYHPRG-SFYZADRCSA-N	433.240	6.141	50	1	IKGF	
O=C(CCCC[C@@H]1CCSS1)NCCNc1c2c(nc3ccccc13)CCCC2	13607657	AJUUAUZWBQPTFD-QGZVFWFLSA-N	429.655	5.356	50	1	IKGF	
OCc1ccccc1-c1cccc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)c1	586894785	DBDBDFWZVGPFNE-UHFFFAOYSA-N	426.410	7.047	50	1	IKGF	
C[C@H](Br)[C@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587375782	OALRRUZESHCFJI-VTOVKPRRSA-N	447.325	5.631	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCCCl)(c1ccc(Br)s1)[C@@H](C2)C3=O	587453173	VJNLSXSATUSXJE-KPZWWZAWSA-N	427.747	5.181	50	1	IKGF	
CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(C=O)cc2)cc1C1C2CC3CC(C2)CC1C3	2356522318	DFHVHZTUTGYFOT-UHFFFAOYSA-N	446.707	8.090	50	1	IKGF	
Cc1ccc(OSN(C(=O)c2ccccc2)N(C(=O)c2ccccc2)C(C)(C)C)cc1	103293583	YQZICTRSRZPKLL-UHFFFAOYSA-N	434.561	5.935	50	1	IKGF	
FS(F)(F)(F)(F)c1cc(Br)c2nc(-c3cc4c(s3)CCC4)[nH]c2c1	587036862	ONFWEXBTUIRQOM-UHFFFAOYSA-N	445.276	7.200	50	1	IKGF	
COc1ccc2c(c1OC)[C@H](C(Cl)Cl)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2	962674230	KDHMBLXFLLSZQS-MRXNPFEDSA-N	448.268	5.266	50	1	IKGF	
CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cc(Cl)cc(S(F)(F)(F)(F)F)c1)NCC2	962928851	SZNWGKFHSOIDMI-QGZVFWFLSA-N	440.865	5.934	50	1	IKGF	
COc1ccc(OC)c([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587325059	BSYQZSLZLRELPM-UPVQGACJSA-N	442.870	5.042	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2ccccc2CCBr)N1	587673040	JUONRRPIEQTPQN-ZMZPIMSZSA-N	427.155	5.149	50	1	IKGF	
O=C1C[C@](CBr)(c2cnn(-c3ccccc3)c2)Oc2c1ccc1c2CCCC1	587499224	LNRJTDRFFFASOW-QHCPKHFHSA-N	437.337	5.007	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(Cl)cc(CBr)c1	587875645	YUEJDHOBPJWZRK-UHFFFAOYSA-N	445.571	5.252	50	1	IKGF	
COCCCN1CCc2ccc(OC)cc2[C@]1(CCCCCCl)c1ccccc1F	961322972	LEEKLFWBSBKCCI-VWLOTQADSA-N	433.995	5.772	50	1	IKGF	
CC(=O)[C@]1(O[Si](C)(C)C)CC[C@@H]2[C@@H]3CC=C4CC5(CC[C@]4(C)[C@H]3CC[C@@]21C)OCCO5	2356585426	PSTZCHSKHUFSPW-DATMMJNBSA-N	446.704	5.872	50	1	IKGF	
CC(C)=CCC/C(C)=C/C=C\C(C)=C/C=C\C(C)=C/C=C\C=C(C)\C=C/C=C(C)/C=C\C=O	206383237	ZXEPHOYZDSLBJV-QWGDILSKSA-N	442.687	9.444	50	1	IKGF	
O=C(Cc1ccc(CBr)cc1)Oc1c(-c2ccccc2)[nH]c2cccc(F)c12	587632084	FARWKPFPZQZWLE-UHFFFAOYSA-N	438.296	6.017	50	1	IKGF	
CC(=O)Oc1ccccc1[C@]1(CCCCCl)NCCc2c(Cl)cc(Cl)cc21	963120490	IPQSUUDUAMJIFG-NRFANRHFSA-N	426.771	5.717	50	1	IKGF	
C=C(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OO	44431549	ONIMZWICGJPVTQ-ICMQKILFSA-N	428.613	6.164	50	1	IKGF	
CC(=O)N(/N=N/c1ccc(Cl)c(C(F)(F)F)c1)c1ccc(Cl)c(C(F)(F)F)c1	72179390	ZDZSUZTYTXAYNI-OCEACIFDSA-N	444.162	7.083	50	1	IKGF	
O=C(CCCCl)Nc1ccc(-c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)cc1	587103094	BFRLJBZYMMWYFW-UHFFFAOYSA-N	426.903	6.071	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cc(Cl)ccc1Cl)CC2=O	587455867	GZCNOYYWVNRBMX-LJQANCHMSA-N	444.152	5.907	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(F)c(Cl)c1)CC2=O	587467421	RPRPHDRKMGMLEW-LJQANCHMSA-N	427.697	5.393	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1ccc(CCl)cc1	587541219	DXNAXTKBNZVTMJ-IGKIAQTJSA-N	442.898	6.036	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3cc(F)c(F)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587057820	XFGWZYXYOWTBQU-VGOFMYFVSA-N	443.284	6.620	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1ccc(Br)cc1	587546537	OPCVSIHBYMOEGK-NQIIRXRSSA-N	445.696	5.251	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)c1	587673845	QSALHYVNKICSOI-ORAYPTAESA-N	441.182	5.378	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(N1)[C@@H](Br)[C@H]1CC[C@@]2(C)C1(C)C	587686663	XBYHUOKKJXHBKR-PAHLKRHSSA-N	445.214	5.537	50	1	IKGF	
C[C@H](Br)[C@@]1(c2cccs2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963196792	RERVVQGWMRXZIT-HYVJGQCMSA-N	437.406	5.898	50	1	IKGF	
CCOC(=O)NN=C(C)C1=CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356729363	BHLVYDMAVBWYJH-TZKZFTRPSA-N	442.600	5.539	50	1	IKGF	
O=P(C1=CC(c2ccccc2)=C[C](c2ccccc2)O1)(c1ccccc1)c1ccccc1	2356814439	RTJFPVUHRSBNKF-UHFFFAOYSA-N	433.467	6.536	50	1	IKGF	
C/C(=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@H](O)CC[C@]12C)OO3)[C@@H](C)C(C)C	118936915	BEFYGZGLHDYVIF-JWBXPXQFSA-N	442.684	6.864	50	1	IKGF	endogenous,in-man
COc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1CCl	587325463	FUPSSXFIXODXAS-VWNXMTODSA-N	426.871	5.553	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(Cl)cc2)([C@@H](Cl)N=O)N1	587689312	RRGYRFMKMASJTL-RSKJOKDDSA-N	432.120	5.351	50	1	IKGF	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)c1ccccc1Nc1cccc(C(F)(F)F)c1)C2	98084113	VPBZFTHCLLFUBR-NAHDSYDSSA-N	429.486	6.381	50	1	IKGF	
C=C(C)[C@H](CC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OO	169636584	XMLAZCBUWYLLMV-JUBHFWJFSA-N	442.728	10.073	50	1	IKGF	
C[C@H](C/C=C/C(C)(C)OO)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@@]21C	255197466	AYMGCCLETSIKFO-NEWQQCQHSA-N	442.684	7.167	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@]([C@H](C)Br)(C13CC4CC(CC(C4)C1)C3)CC2=O	587456039	JBPXAZAZFAWNBX-XJPHFRJSSA-N	447.413	6.049	50	1	IKGF	
Cc1ccc([C@]2([C@H](C)Br)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587672236	YNGHSKZASMTNIK-JMERFSKESA-N	441.182	5.458	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C[C@H]3CC[C@@]2(CBr)C3(C)C)N1	587673389	MNVYLPMGCUEFIU-PMWUCFBVSA-N	445.214	5.539	50	1	IKGF	
Clc1ccc([C@]2(C(Cl)Cl)NCCc3cccc(-c4ccccc4)c32)c(Cl)c1	962666012	MBSPUUTXWUUYQS-QFIPXVFZSA-N	437.197	6.853	50	1	IKGF	
C=C(C)C(=CC=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]3CC[C@@]21C	2356598201	INUZXSAEOANMOA-SJQQJJQDSA-N	426.685	7.124	50	1	IKGF	
C=C(C=O)[C@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@@H]12	2356695743	UULYNHWOJRYOFT-XVCZCDOQSA-N	438.696	7.412	50	1	IKGF	
CCCC=C[C@@H]1C=C[C@H](CCCCCCCC[C@]2(C)C[C@@]3(C)OC(=O)C[C@H]3OO2)OO1	2356805492	ZUVDVYNHEAFLQJ-BIUHSKNTSA-N	436.589	5.904	50	1	IKGF	
C=C(c1ccc(Oc2ccc(-c3ccccc3)cc2)cc1)[C@@H]1COC2(CCCCC2)OO1	58523638	FTQMZUIPRHLUNX-MHZLTWQESA-N	428.528	7.167	50	1	IKGF	
C/C(C=O)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(/C)[C@@H]1C=C2C(C)(C)C[C@@H](O)C[C@@]2(C)O1	257404321	DFTUPAXJLNIGJB-CAHNGKGISA-N	448.647	6.904	50	1	IKGF	endogenous,in-man
Cc1nc(-c2ccccc2)sc1Cc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587012548	SQYIERHCWSCTPJ-UHFFFAOYSA-N	431.455	7.243	50	1	IKGF	
CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587499412	SQASEWKLZHWKTB-RDPSFJRHSA-N	435.992	5.448	50	1	IKGF	
CC1=C(C#N)[C@H](c2ccc(F)cc2)C2=C(CC(C)(C)C[C@]23NCCc2ccc(F)c(C)c23)N1	962141957	CLMRKTHHNNBDOO-RBJSKKJNSA-N	445.557	5.873	50	1	IKGF	
Cc1ccc(Oc2nc3ccc(C)cc3cc2[C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc1	103189539	IVAHZKFBDJBVIM-DEOSSOPVSA-N	437.499	5.459	50	1	IKGF	
C=CC[C@]1(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	195478230	MKUZCKRZDLBPED-IUJPGNIVSA-N	426.717	7.585	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@@]5(C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C)OO4	253685192	VXOZCESVZIRHCJ-SJUXATRZSA-N	428.657	6.474	50	1	IKGF	
COc1cc(/C(C#N)=C/c2cc3ccccc3n2Cc2ccc(C#N)cc2)cc(OC)c1OC	299871702	YZWXLKXWHXKCBR-YDZHTSKRSA-N	449.510	5.651	50	1	IKGF	
Cc1ccc2c3c(c(CCCl)c(-c4ccc(C(C)(C)C)cc4)nc13)-c1ccccc1C2=O	586993292	JFVLKGJNTYYOLX-UHFFFAOYSA-N	439.986	7.500	50	1	IKGF	
Cc1cc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)n1C(C)C	587327658	QOMVWGYYALRZMY-ILBGXUMGSA-N	441.930	6.024	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](C)([C@H](Br)Cc1cccc(Cl)c1F)[C@@H](C2)C3=O	587426792	PVMZHTHKUHSEHB-GQWAEJPESA-N	439.708	5.000	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(C(C)C)cc1C(C)C)([C@H](C)Cl)CC2=O	587461026	VXBLSUAITPCFLD-MRDQGFSESA-N	429.000	7.080	50	1	IKGF	
CC(=C[C@H](O)[C@@H]1C(=C(C)C)CC[C@H](C)C1=C(C)C)[C@@H]1CC[C@@](C)(O)[C@H](Br)C1	2356406838	HXOBWQGYMOGXLM-YFKLPSJQSA-N	439.478	6.327	50	1	IKGF	
CCOC(=O)c1cnc2c(cnn2C[C@H](Cl)c2ccccc2)c1NCCc1ccccc1	13491835	HIQBGSUBPJSVCZ-QFIPXVFZSA-N	448.954	5.243	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](CCCc3cccc(C(F)(F)F)c3)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	103195904	FXYXDZUQTKDEGX-TXRQHSEUSA-N	440.502	5.890	50	1	IKGF	
COc1ccc([C@]2([C@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587499799	PFUZHNSPACVIDI-LFVRLGFBSA-N	445.353	5.227	50	1	IKGF	
COc1ccc2c([C@]3(CCl)N[C@@H](C)Cc4ccc(F)c(Br)c43)c[nH]c2c1	587686433	VDOWSPJATGTOMY-YBTHPKLGSA-N	437.740	5.095	50	1	IKGF	
N#CC1=C(N)Oc2c(c(O)nc3c2ccc2ccccc23)[C@@H]1c1ccc(Br)cc1	1857588493	YYTFYWNHJUHCDO-GOSISDBHSA-N	444.288	5.074	50	1	IKGF	
CC(C)CCC[C@H](C)[C@@H]1CCC[C@@H]2[C@]1(C)CC[C@H]1[C@]3(C)CC[C@H](O)C[C@@]34C=C[C@]12OO4	2356518581	VJYHZFNCMYTSNE-WYDJVJQVSA-N	430.673	6.842	50	1	IKGF	
C=CCCC/C=C/C=C\CCCCCCCC[C@H]1CC[C@H]([C@@H]2CC[C@@H](CC(=O)O)OO2)O1	42875729	CXEJJFRGPIOFCG-HZZQDWJISA-N	448.644	7.077	50	1	IKGF	
CN(CC[C@H](Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=S)SCCCl	42891306	MXPPEHMZRXSCMA-SFHVURJKSA-N	447.975	6.404	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1Cc1ccccc1	587498945	QZNWBKBPHCFROP-MHZLTWQESA-N	433.979	6.132	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(S(F)(F)(F)(F)F)c2)N1	587738245	LWQWRJNRHWMREJ-FVMDXXJSSA-N	446.254	6.869	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSC#N)(c2sccc2Cl)N1	587847384	XBHGLOUUKVHXPZ-FVMDXXJSSA-N	431.783	5.295	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@]21C	194884586	UDKXRKKPBOEFRD-MNWSIXRNSA-N	432.645	5.878	50	1	IKGF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	586914396	VVOMWCYVOCMMMJ-CABZTGNLSA-N	435.256	6.655	50	1	IKGF	
Cc1cc(C)c2[nH]c(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)nc2c1	587055695	MDYIORRGIUPUAG-WQRHYEAKSA-N	435.358	6.958	50	1	IKGF	
FC(F)(F)c1n[nH]c(C(F)(F)F)c1-c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587120928	ZVMARCMYFNLEPN-UHFFFAOYSA-N	446.245	6.648	50	1	IKGF	
Cc1cccc([C@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587674721	ZRHNNYOAHOPFBG-SGTLLEGYSA-N	427.155	5.069	50	1	IKGF	
COc1ccc2c(c1)[C@](CCl)(c1cc(C)n(CCc3cccs3)c1C)N[C@@H]1CC[C@@H]21	962998282	UJZSSOMRNVAGSP-GPUOULLFSA-N	441.040	5.749	50	1	IKGF	
COc1ccc(-c2[nH]c3ccccc3c2[C@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	103206985	ZYEHMYVFKWBGGG-JOCHJYFZSA-N	439.515	5.294	50	1	IKGF	
C[C@@H]1[C@@H](O)CC[C@]2(C)C3=C(CC[C@H]12)[C@]1(C)CC[C@H]([C@H](C)C/C=C/C(C)(C)OO)[C@@]1(C)CC3	255288151	ZZPZKMYPOIZSRW-SXNVZXDTSA-N	444.700	7.557	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCCl)(c2ccc(C(C)(C)C)cc2)N1	587684075	KFWPHWFVFAXRCJ-RCDICMHDSA-N	438.812	6.292	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2c[nH]c3nccc(Cl)c23)N1	587684755	MCAJAFIYLQIQOD-YYSFKGJASA-N	443.147	5.135	50	1	IKGF	
ClC1=C(Cl)[C@]2(Cl)[C@@H]3[C@@H](Cl)C(Cl)[C@@H](Cl)[C@@H]3[C@@]1(Cl)C2(Cl)Cl	2521592	OCHOKXCPKDPNQU-FLVMBEMLSA-N	444.227	5.900	50	1	IKGF	in-vitro
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@@H](Cl)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	96931436	VLESSOTYDCZPEP-NQGWCVFGSA-N	449.163	8.530	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(CCc3cccs3)c1C)O2	587414805	WCDCDURTQYOPEW-QHCPKHFHSA-N	428.985	5.399	50	1	IKGF	
CCc1c([C@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)[nH]c(C)c1C(C)=O	587686834	XQNRCTFRBHOOML-WVDJIFEKSA-N	441.772	5.006	50	1	IKGF	
FC(F)(F)c1cccc2c1[C@@](CBr)(C1CCCCC1)NCC21CCOCC1	962961175	SMHQDICDEBIPEE-HXUWFJFHSA-N	446.351	5.527	50	1	IKGF	
CCCCC(CCCC)N(NC(=O)c1ccccc1Cl)C(=O)c1ccccc1OC	43025465	KUAIGPULZBLAKO-UHFFFAOYSA-N	430.976	5.885	50	1	IKGF	
COc1ccc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1Br	587506489	YPYBCDQSISZLRX-NRFANRHFSA-N	435.745	5.436	50	1	IKGF	
CC=C(CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356609459	BGMWRNYOBDTZKI-FECPXISLSA-N	442.684	7.008	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3cc(Br)ccc3Cl)[nH]c2c1	586980498	UFRORCJJXXGRFI-UHFFFAOYSA-N	433.627	7.303	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(C2CCCCCC2)[C@H]1c1ccc(F)cc1	587319091	AEQUVTGYMUHVJT-GMAHTHKFSA-N	447.344	5.994	50	1	IKGF	
CC(C)c1ccc([C@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C(C)C)c1	587497196	LJZPUGWROZAXIT-DNOBIOAJSA-N	425.012	7.300	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCCCl)c1ccc(Cl)s1	587610006	BBVXQYKAYZLKJD-GHTZIAJQSA-N	435.328	5.983	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1C	587901078	UWRXNNNMHWJRCL-UHFFFAOYSA-N	426.343	5.886	50	1	IKGF	
CC(C)(C)OC(=O)N1CCc2c(ccc3c2NCCC3)[C@]1(CCCl)c1cccc(F)c1	961748926	KAJVXWFDTFJFDY-VWLOTQADSA-N	444.978	5.850	50	1	IKGF	
C=C(C=O)[C@@H]1CC[C@@]2(C)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@]3(C)CC[C@@H]3C(C)(C)C(=O)CC[C@@]34C)[C@H]12	2356695740	UULYNHWOJRYOFT-BIRRXDFYSA-N	438.696	7.412	50	1	IKGF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@@H](C)[C@@H]4C(C)=O)[C@@H]3C[C@H](Cl)[C@@]2(Cl)C1	2356731981	PYBGGSNABBXWHO-KYQJGABBSA-N	443.455	5.991	50	1	IKGF	
C[C@H](CC(=O)[C@H](C)[C@H](C[C@@H](C)C(Cl)(Cl)Cl)c1nccs1)C(Cl)Cl	2356838661	MBWGOYRKXGFVAL-DBIOUOCHSA-N	439.663	6.658	50	1	IKGF	
C/C=C/C=C/CCCCCCCCCCCCC[C@]1(OC)C=C[C@@H](CC(=O)OC)OO1	44431012	JYPVJTWYQWZBBU-DTDOLLENSA-N	436.633	6.982	50	1	IKGF	
C=C(CCC=C(C)C)[C@H](CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)OO	169636588	ZOEQVCRDNZMIKZ-IREASWBLSA-N	442.728	10.073	50	1	IKGF	
CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@]21C)OO5	257583222	VXKGRYVCJKAYFC-PTZCHQJDSA-N	442.640	5.797	50	1	IKGF	endogenous,in-man
N#Cc1cc(F)ccc1-c1nc2c(Br)cc(S(F)(F)(F)(F)F)cc2[nH]1	587159300	XFZLFXARXPLKEX-UHFFFAOYSA-N	442.182	6.661	50	1	IKGF	
Cc1ccc(C)c([C@@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)c1	587672079	CVGSYQAAUMDSQX-BFUOFWGJSA-N	441.182	5.378	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C[C@H]3CC[C@@]2(CBr)C3(C)C)N1	587673388	MNVYLPMGCUEFIU-GMBROJJHSA-N	445.214	5.539	50	1	IKGF	
Cc1ccc(C)c([C@@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587674165	UBQQXAASDIDILC-ORAYPTAESA-N	441.182	5.378	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C2CC2)([C@@H](Cl)c2ccccc2F)N1	587725991	HDMNMBMGCLCWKA-WWGWPZPMSA-N	426.732	5.847	50	1	IKGF	
CC(=C[C@H](O)[C@@H]1C(=C(C)C)CC[C@H](C)C1=C(C)C)[C@@H]1CC[C@@](C)(O)[C@@H](Br)C1	2356406837	HXOBWQGYMOGXLM-OLQVWEMVSA-N	439.478	6.327	50	1	IKGF	
COC(C)(C)[C@H](Br)c1nc2cc(OC(F)(F)F)cc(Br)c2[nH]1	586971137	MVEFNTQBHQGFTH-SNVBAGLBSA-N	446.061	5.085	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CBr)c1ccc(Cl)cc1	587537903	LNEDTSZOQBHEHN-WIYYLYMNSA-N	445.696	5.298	50	1	IKGF	
C=C[C@](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C)(OO)C(C)C	2356320286	SPPPRPSXBJKHQM-IVKRANJOSA-N	428.701	8.442	50	1	IKGF	
O=C(N/N=C/c1ccc(O)cc1)c1cc(C23CC4CC(CC(C4)C2)C3)c2ccccc2n1	28640570	FDGMKYOLTIPQMB-LQKURTRISA-N	425.532	5.172	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](c1ccc(C(C)(C)C)cc1)([C@@H](C)Br)[C@@H](C2)C3=O	587415613	VQUDBGGTIWYPSD-ZGJHTFNLSA-N	429.354	5.419	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(OCCBr)c(Cl)c1)CC2=O	587457435	ZMERHOBFSLGNQO-IBGZPJMESA-N	439.733	5.478	50	1	IKGF	
O=C1C[C@@](CBr)(c2cc(Cl)ccc2Cl)Oc2c1ccc1c2CCCC1	587499832	PMAQGAMDRVCZEG-HXUWFJFHSA-N	440.164	6.128	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CCl)Cc1c(F)cccc1Cl	587557377	NBUOUHMBXMUOSP-DENIHFKCSA-N	433.262	5.367	50	1	IKGF	
CCCn1c(C)cc([C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1C	587687764	HVMAZKFUZOMWKD-FKIZINRSSA-N	427.789	5.433	50	1	IKGF	
CN(C)c1ccc2c(-c3ccc(N=C=S)cc3C(=O)O)c3ccc(N(C)C)cc3[o+]c2c1	14983639	IJSMFQNTEUNRPY-UHFFFAOYSA-O	444.536	6.099	50	1	IKGF	
C=C(c1ccc2c(c1)Cc1ccccc1-2)C1CCC2(CC1)CO[C@@H](Nc1ccccc1)OO2	64436580	YWPMYFKPMRVJHI-LRVKIHHJSA-N	439.555	6.574	50	1	IKGF	
COC(=O)c1sc(-c2ccccc2Cl)nc1C(Br)Br	72172256	KUCTYGXJXSQUDU-UHFFFAOYSA-N	425.529	5.039	50	1	IKGF	
CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C(/C=O)CC	85504746	OGSVWBDEBNOQIG-OWWNRXNESA-N	448.820	11.294	50	1	IKGF	biogenic,in-vitro
Cc1cccc([C@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)c1	587674019	SAGUMMQCHWIJNE-XIKOKIGWSA-N	427.155	5.069	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(CBr)c(CBr)c1	587898187	GAKCCCIMQRZBKO-UHFFFAOYSA-N	428.551	5.538	50	1	IKGF	
COc1cc2c(cc1C(=O)Nc1ccc(Cl)cc1)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C	1857651482	UBSYOMUOTTVHGK-BKMJKUGQSA-N	448.950	5.480	50	1	IKGF	
CC(C)[C@@H](C)/C=C\[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	85547705	VXOZCESVZIRHCJ-SGLZBBBUSA-N	428.657	6.474	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3c(Cl)ncnc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587058360	YJDAWZCEMHXYAB-NTUHNPAUSA-N	443.725	5.785	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](C(=O)Cl)(c2c[nH]c3ccccc23)[C@@H]1c1ccc(F)cc1	587323542	KVUSQRNAEXSIKK-ZJSXRUAMSA-N	435.838	5.032	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(C(C)(C)C)cc1)CC2=O	587455781	FUVNOSPALAUPDC-QHCPKHFHSA-N	431.370	5.898	50	1	IKGF	
CC(C)=CCCC(C)=CCCC(C)=CCC[C@]1(C)[C@@H](C)CCC(=C(C)C=O)[C@H]1CCCO	2356463620	GOEIPLPADMXEGG-GNSPLJBXSA-N	442.728	8.526	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587321299	IRTIUDKWAYYODK-BKAZIGDYSA-N	441.296	5.569	50	1	IKGF	
CC(C)C(=O)Nc1ccc([C@@]2(CCl)c3ccsc3CCN2Cc2cccnc2)cc1	962990862	CFVSFVDOIMMZIS-DEOSSOPVSA-N	440.012	5.278	50	1	IKGF	
CC=CC=CCCCCCCCCCCCCC[C@@]1(OC)C=C[C@H](CC(=O)OC)OO1	2356486957	JYPVJTWYQWZBBU-RSXGOPAZSA-N	436.633	6.982	50	1	IKGF	
CC(C)CCC[C@H](C)[C@@H]1CCC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]23C=C[C@@]2(C[C@H](O)CC[C@]12C)OO3	2356518579	VJYHZFNCMYTSNE-GOOCYKFRSA-N	430.673	6.842	50	1	IKGF	
C[C@H](CC(=O)C[C@@H](C[C@@H](C)C(Cl)(Cl)Cl)c1nccs1)C(Cl)Cl	2356798946	TUBAUTQJLDVKQN-OPRDCNLKSA-N	425.636	6.412	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1cc4cc(Cl)ccc4o1)[C@@H](C2)C3=O	587411201	CAOPUSQMTHBORN-VBKZILBWSA-N	433.685	5.133	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCl)c1ccc(Cl)cc1Cl	587541270	AKOBPFSGTHTXEG-WIYYLYMNSA-N	435.690	5.795	50	1	IKGF	
Fc1ccc([C@]2(CBr)NCCc3cc(-c4ccccc4)ccc32)c(Cl)c1	962673160	XTLFDMRJBCWIDW-JOCHJYFZSA-N	430.748	5.930	50	1	IKGF	
C/C(=N\NC(=O)c1ccncc1)c1cccc(CN(c2ccccc2)c2ccccc2)c1O	103242080	GVWHBNIMIHZHSL-ZTKZIYFRSA-N	436.515	5.280	50	1	IKGF	
CC(C)CC(=O)[C@H]1CC[C@@H]2[C@H]3CN=C4[C@@H](Br)C(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	169714085	SKUMRKIUNUEXKH-PTGOLNNISA-N	436.434	5.248	50	1	IKGF	
FS(F)(F)(F)(F)c1cc(Br)c2[nH]c(/C=C/c3ccsc3)nc2c1	587025620	LYJKVDIZFOSSKA-OWOJBTEDSA-N	431.249	7.215	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1cccc(SC(F)(F)F)c1)O2	587382194	JZVSNZACGZFKDL-QGZVFWFLSA-N	446.288	5.445	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(-c3ccc(F)cc3)c1C)CC2=O	587472424	QFEJPYOAMIEULB-VWLOTQADSA-N	441.930	5.991	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCl)c1cc(Cl)sc1Cl	587614924	VUYKBZXQCNHURU-DNVCBOLYSA-N	441.719	5.856	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)([C@@H]2Cc3ccccc32)N1	587674325	WALJHDPGXIJTHV-VWCVUJCZSA-N	439.166	5.053	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1CC[C@@H]2Br	587677993	BXHQWHUCJQTIII-DQNAHFDYSA-N	439.166	5.076	50	1	IKGF	
COc1cccc2cc3c(nc12)[C@@](CCCCCCl)(c1ccccc1Cl)NCC3	963056731	LZPZWVJKILXCFA-XMMPIXPASA-N	429.391	6.085	50	1	IKGF	
Cn1c(=O)c2c(c3ccccc31)OC(N)=C(C#N)[C@H]2c1c2ccccc2cc2ccccc12	1857651333	GBWCIGBWBNPNKT-DEOSSOPVSA-N	429.479	5.063	50	1	IKGF	
CC(=O)N/N=C/c1nn(-c2ccc(F)cc2)c2c1CCC[C@H]2Cc1cccc2ccccc12	26569859	WZCJFYMQMXESSF-YJLDXCOUSA-N	440.522	5.297	50	1	IKGF	
COc1ccc(C(=O)N/N=C(/C)c2ccc3c(c2)[C@@H]2C=CC[C@@H]2[C@H](c2ccccc2)N3)cc1	38182641	JIUOFWOOWFTSGM-VTTDMFENSA-N	437.543	5.676	50	1	IKGF	
CC1=C(/C=C/C2=CC(N)=C(C#N)[C@](C)(/C=C/C3=C(C)CCCC3(C)C)C2)C(C)(C)CCC1	40822671	OHCKPDHDKIOXAO-BGKPQBETSA-N	430.680	8.225	50	1	IKGF	
ClCCOc1ccc2cc1COC/C=C\COCc1cccc(c1)-c1ccnc(n1)N2	96903344	XTRLHFSOKPUNCR-UPHRSURJSA-N	437.927	5.108	50	1	IKGF	
C/C(=C\[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3)[C@H](C)C(C)C	119252655	BEFYGZGLHDYVIF-DWGHLSBISA-N	442.684	6.864	50	1	IKGF	in-man
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(CBr)cc2)N1	587672597	GNISNCHKGDZQIS-BBATYDOGSA-N	427.155	5.281	50	1	IKGF	
Cc1ccc([C@@H]2C(C#N)=C(N)Oc3cc4oc(-c5ccccc5)cc(=O)c4c(O)c32)c(C)c1	1911579198	OMKGCLLFCVQKIC-HSZRJFAPSA-N	436.467	5.001	50	1	IKGF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@@]12C)OO4)C(C)C	2356428822	YXXHYKUZOXXRTH-ZMVDUFGXSA-N	440.668	6.784	50	1	IKGF	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1	299834589	JZNLNXGUKMAUKJ-UXTXYIBMSA-N	437.540	5.472	50	1	IKGF	
COC(=O)c1cc2nc([C@@H](Br)C(C)(C)F)[nH]c2c(F)c1Nc1ccccc1	587086506	BMSPJSDTNUAKNM-MRXNPFEDSA-N	438.272	5.416	50	1	IKGF	
C[C@@]1(c2ccc(CBr)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587320072	DPBIAHLPPHFBDR-GGAORHGYSA-N	441.296	5.701	50	1	IKGF	
Cc1c([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)oc2ccccc12	587497018	BLISSFZCRIBAFO-HSZRJFAPSA-N	425.322	5.876	50	1	IKGF	
C[C@H](Cl)[C@]1(c2ccc(C(C)(C)C)cc2)N[C@H](C)Cc2ccc(F)c(Br)c21	587689490	TVVNSDORAZESQU-ALLJEULLSA-N	438.812	6.291	50	1	IKGF	
CC(C=O)=C(C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=C(C(=O)C[C@@]21C)[C@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3	2356574909	STFSHYVJFWAGBH-RWVXHBBISA-N	438.652	6.655	50	1	IKGF	
O=C(Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)[C@H]1CCSS1	34800133	LMKVUAKMZVPHNQ-MRXNPFEDSA-N	447.383	5.228	50	1	IKGF	
COc1ccc(-c2[nH]c3ccccc3c2[C@@H]2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1	103206982	ZYEHMYVFKWBGGG-QFIPXVFZSA-N	439.515	5.294	50	1	IKGF	
Cc1ccc([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1[N+](=O)[O-]	587501813	YPVQRTIQAXILOH-OAQYLSRUSA-N	430.298	5.038	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(CCC2CCCC2)N1	587674247	VJBXNSOEFDDCRG-KPZWWZAWSA-N	433.203	5.683	50	1	IKGF	
CC(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)CCC[C@]21C	2356854002	BQLTUQYMBOALHS-RYJQUDHMSA-N	437.536	5.825	50	1	IKGF	
CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C	5166672	ADWFEADZGIHPDE-QGERINELSA-N	428.613	5.537	50	1	IKGF	
CN1[C@H]2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C(=O)OCCc1ccc(N=C=S)cc1	56727903	OYLQZZGIZCVNHU-LUKWVAJMSA-N	440.996	5.427	50	1	IKGF	
OCc1ccc(-c2nc3c(Br)cc(S(F)(F)(F)(F)F)cc3[nH]2)cc1	586895547	MEZLAIISCKDEJZ-UHFFFAOYSA-N	429.208	6.142	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1sc4ccccc4c1C)[C@@H](C2)C3=O	587453912	SQSOSBOQFHSDIO-BTYIYWSLSA-N	429.335	5.256	50	1	IKGF	
CC[C@H](c1ccccc1)[C@@]1(c2ccc(OCCCl)cc2)NCCc2c(C(=O)O)cccc21	963119439	FBQJEIHPWSLESU-SHQCIBLASA-N	449.978	5.586	50	1	IKGF	
O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)cc(Br)c2O[C@@H]1C(F)(F)F	1772584402	KTDHBIYFIPOXLO-VIFPVBQESA-N	449.113	5.898	50	1	IKGF	
C=CC[C@H]1C(=O)C[C@H]2[C@@H]1C[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]2C	221738348	RLMRFLUHIRDOPF-MYTFBLFYSA-N	432.680	5.369	50	1	IKGF	
Cc1ccc([C@@]2(CCCCCl)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)cc1	962983637	ZAFNYCGKWFMBND-DYESRHJHSA-N	428.306	5.178	50	1	IKGF	
CC(C)[C@@H](C)C=C[C@@H](C)[C@@H]1CC[C@@]23O[C@]24C=C[C@]25C[C@@H](O)CC[C@]2(C)[C@]4(CC[C@]13C)OO5	2356485772	SPQDOUZJNYLTPG-OYCDCXKISA-N	442.640	5.749	50	1	IKGF	
C=C[C@@](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]3CC[C@@]21C)(OO)C(C)C	169621476	YVYRGSJZQBXVTI-IWYIWMGLSA-N	446.716	7.493	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)([C@@H](C#N)c1nc3ccccc3s1)CC2=O	587493781	GQCWSSOUCFJTBM-OYHNWAKOSA-N	426.925	5.205	50	1	IKGF	
Cc1ccc(NC(=O)CSC2=C(C#N)[C@@H](c3cccs3)C3=C(O)CCCC3=N2)c(C)c1	104010137	MISZLQUIKVMEHW-QFIPXVFZSA-N	449.601	6.006	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(CCC4=CCCCC4)c1C)[C@@H](C2)C3=O	587419266	XMCACLMHAFHVEX-NVQXNPDNSA-N	439.983	5.886	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCl)CC12CC3CC(CC(C3)C1)C2	587542341	GPYGTIXLLYIRSD-QJOQYSKTSA-N	438.951	5.938	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(C2CCCCCC2)N1	587673949	RXCIJMKGHBEBAG-KPZWWZAWSA-N	433.203	5.683	50	1	IKGF	
COc1ccc(-c2cccc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c2)cc1O	587786651	NFFOSENYBLZGPL-UHFFFAOYSA-N	442.409	7.269	50	1	IKGF	
CC(C)[C@H](C)[C@@H]1C[C@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356512820	FYNMKNFAKCHMLL-DOJHQNCVSA-N	442.684	6.554	50	1	IKGF	
Clc1ccc([C@@H](Cl)Cn2ncc3c(NCc4cccc(Cl)c4)ncnc32)cc1	29136269	GNFNBEAEFYZUBR-SFHVURJKSA-N	432.742	5.725	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](CCCc3ccc(C(F)(F)F)cc3)CO[C@@H]3O[C@]4(C)CC[C@@H]1[C@@]23OO4	103194225	WPISCARJLQMKSA-TXRQHSEUSA-N	440.502	5.890	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(N(CC)CC)cc1)CC2=O	587456502	PSIHZYKADMHEMK-QHCPKHFHSA-N	446.385	5.447	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CCl)Cc1c(F)cccc1Cl	587557381	NBUOUHMBXMUOSP-UGKGYDQZSA-N	433.262	5.367	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc(Br)cc2)N1	587683671	VNOTVOOYFKGXSA-BTDLBPIBSA-N	447.573	5.367	50	1	IKGF	
COc1cc(CCCOCCCBr)cc2cc(-c3ccc4c(c3)OCO4)oc12	40880730	PQKZEAZFEGBZIB-UHFFFAOYSA-N	447.325	5.571	50	1	IKGF	
c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OC1CCNCC1	138843765	PPLHLYORLMAOKP-UHFFFAOYSA-N	439.596	5.302	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@@]12C	195521724	JHRNDQFGELFISF-UMJFNFRSSA-N	432.645	5.734	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(Cc2ccccc2)[C@H]1c1ccc(F)cc1	587319260	AWVVPUJAACJLNA-GMAHTHKFSA-N	441.296	5.267	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cccc(CBr)c1F	587566772	BBJLIEXWCIVQHY-LAUBAEHRSA-N	429.241	5.129	50	1	IKGF	
N#CSC[C@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587609085	USHOUWPYROGKNM-JYFHCDHNSA-N	439.492	5.617	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	2356618100	FWPYIYVSYQRISA-FRNLCTNWSA-N	426.641	6.394	50	1	IKGF	
CCOC(=O)c1c(C)[nH]c([C@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587497287	ISRHIUSQCFGWST-OYLFLEFRSA-N	429.944	5.175	50	1	IKGF	
O=C1C[C@@](C2CC2)([C@@H](Br)c2ccccc2F)Oc2c1ccc1c2CCCC1	587507340	WFYVNKCCFGLBBK-XZOQPEGZSA-N	429.329	5.955	50	1	IKGF	
CCCn1c(C)cc([C@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c1C	587544852	PDMYEKSTKIOZKU-QPPBQGQZSA-N	425.912	5.316	50	1	IKGF	
O=C(CCCl)Nc1ccc(-c2cc3c4c(c(O)ccc4n2)C(=O)c2ccccc2-3)cc1	586985929	MKXLOYHQYDLGCT-UHFFFAOYSA-N	428.875	5.386	50	1	IKGF	
COc1ccc(-c2nnc(-c3ccc4nc(/C(C#N)=C/c5ccc(C)cc5)[nH]c4c3)o2)cc1	587188788	WTHYNUSMZLKYDD-DEDYPNTBSA-N	433.471	5.661	50	1	IKGF	
C[C@](Cl)(C=C[C@@H](Br)[C@](C)(Cl)C=CBr)CBr	2356681773	GLSFBAAWNMTDGV-KXUCPTDWSA-N	443.832	5.605	50	1	IKGF	
C=C[C@@](CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C)(OO)C(C)C	255252921	OGDRGCKZHFIIHA-GIYHZCEKSA-N	444.700	7.413	50	1	IKGF	
COc1cccc(-c2cc(-c3ccc(O)c(CCCl)c3)nc3c2oc2ccccc23)c1	587358944	VRKMYKBJLXHUPO-UHFFFAOYSA-N	429.903	6.811	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccc(OC)cc1OC)([C@H](C)Br)CC2=O	587455597	DMFJXGKNXZXKGS-WHEQGISXSA-N	449.341	5.006	50	1	IKGF	
CC(C)CC(=O)Nc1ccc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497637	JNEWDJCNCJTZST-VWLOTQADSA-N	425.956	5.650	50	1	IKGF	
COc1ccc2c([C@]3(CCl)N[C@@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1	587685665	RFPOHZZDCANGHF-PRWKNARSSA-N	437.740	5.095	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CCCCl)(c2cc(F)ccc2O)N1	587728867	FZDZKHKERAUOSA-NSPYISDASA-N	430.720	5.230	50	1	IKGF	
Clc1ccc(CNc2ncnc3c2cnn3C[C@@H](Cl)c2ccc(Cl)cc2)cc1	29135754	XCLKQOXTOREXGR-GOSISDBHSA-N	432.742	5.725	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3cc(Cl)cnc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587057231	UTKQMEHHUPBOPC-AUWJEWJLSA-N	442.737	6.390	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(F)cc1CBr	587570303	VEGWZYCNIGYMNB-NQIIRXRSSA-N	429.241	5.129	50	1	IKGF	
CCc1c(C(=O)CCl)[nH]c(C)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587682171	BQMMULVRJUTSCM-WVDJIFEKSA-N	441.772	5.006	50	1	IKGF	
CCOc1ccc([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CCl	587682174	BQYDTPSHFLSYMC-ODXCJYRJSA-N	426.757	5.523	50	1	IKGF	
CC(C)c1ccc(OC[C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587689860	XIDKGRORLYKNHO-SPLOXXLWSA-N	440.784	5.759	50	1	IKGF	
Cc1[nH]c(C(=O)[C@@H](C)Cl)c(C)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586985041	FHXDAEPRVKYOIX-GFCCVEGCSA-N	430.891	5.574	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(c2ncc(Cl)cc2F)[C@@H]1c1ccc(F)cc1	587340473	XYQLKSJCDOCHFY-WIYYLYMNSA-N	436.241	5.212	50	1	IKGF	
COc1ccc([C@]2([C@@H](C)Br)c3c(F)cccc3C[C@H]3CCCN32)cc1Cl	963119081	ZAZVWFWYSJVXLM-NZCGUCNHSA-N	438.768	5.535	50	1	IKGF	
O=C(OC1CSSC1)c1ccc(C#CCCCCOC(=O)c2ccccc2F)cc1	299866813	PLSPSQHMRALPIH-UHFFFAOYSA-N	444.549	5.125	50	1	IKGF	
COc1ccc([C@]2([C@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)c(OC)c1	587496854	ACIQHLDWMXYVHE-LFVRLGFBSA-N	445.353	5.227	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1CCBr	587537479	GCRRSNGESBPXAY-UGKGYDQZSA-N	425.278	5.033	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)Cl)c(C(F)(F)F)c1	587892970	QGBYDBIYUWGTFI-UHFFFAOYSA-N	448.655	5.102	50	1	IKGF	
FC(F)(F)c1ccc([C@]2(CCCCl)NCCc3cc(-c4ccccc4)ccc32)cc1	962668689	NWHVVDRDFTUPJF-DEOSSOPVSA-N	429.913	6.781	50	1	IKGF	
O=C([C@@H](Cl)[C@@]1(c2ccccc2)c2ccsc2CCN1Cc1ccco1)C(F)(F)F	962714194	RHKFFFFAEWXYQE-UYAOXDASSA-N	439.886	5.382	50	1	IKGF	
CC(C)C(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4C[C@@H](Br)C(=O)[C@@]4(C)CC[C@@H]32)C1	1911572294	USMTZMDOIACZQT-QGPRHCATSA-N	439.434	5.539	50	1	IKGF	
C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	36475152	UULYNHWOJRYOFT-BHMAJAPKSA-N	438.696	7.412	50	1	IKGF	
C[C@@H]1C(C=O)=CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	238738299	PJTLWGFAJYTCDB-WWXACCNBSA-N	440.712	7.204	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1ccc3c(Cl)c(OC)ccc3c1)CC2=O	587459984	JVIJUMYBJRUQGA-DEOSSOPVSA-N	445.342	6.259	50	1	IKGF	
CC1=C(C#N)[C@H](c2ccccc2OC(C)C)C2=C(O)C[C@@H](c3ccc(Cl)cc3)CC2=N1	103866881	QIQFBEDBKMNPIB-BVZFJXPGSA-N	432.951	6.853	50	1	IKGF	
CC(C)[C@]1(Cl)CC[C@H]2[C@](Cl)([C@@H](Cl)C[C@H]3[C@@](C)(C(=O)O)CCC[C@]32C)[C@H]1Cl	254129092	CUPOGARAUNRNNM-OZSKEXPVSA-N	444.270	6.523	50	1	IKGF	
Cc1ccc2c3c(cc(-c4cccc(S(F)(F)(F)(F)F)c4)nc13)-c1ccccc1C2=O	586995481	HJXRSZHQDCMNRI-UHFFFAOYSA-N	447.428	8.079	50	1	IKGF	
CC[C@@H](Br)[C@@]1(c2ccc(OC)cc2)CC(=O)c2ccc3c(c2O1)CCCC3	587500157	QXJUOUTXGHXVKV-GGAORHGYSA-N	429.354	5.608	50	1	IKGF	
Cc1ccccc1[C@@]1(CBr)N[C@@H](C)Cc2cc(Br)c(F)cc21	587674171	UENPSHANAKRUSN-KPZWWZAWSA-N	427.155	5.069	50	1	IKGF	
O=C([C@H](Cl)[C@]1(c2ccccc2)c2ccsc2CCN1Cc1ccco1)C(F)(F)F	962714191	RHKFFFFAEWXYQE-ICSRJNTNSA-N	439.886	5.382	50	1	IKGF	
Fc1cccc2c1CCN([C@@H]1CCSC1)[C@@]2(CCCCCl)c1ccc(Cl)nc1	962719264	YOYVKZUHHSVMLC-VGSWGCGISA-N	439.427	5.890	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1cccc(C(F)(F)F)c1	587543926	CTSIUAWWYIRIEN-RXVVDRJESA-N	434.797	5.507	50	1	IKGF	
O=C(CCl)Nc1c(-c2ccc(Cl)cc2)[nH]c2c1c(Br)cc1n[nH]cc12	587621139	PQLSMYFYYYZWNE-UHFFFAOYSA-N	438.112	5.304	50	1	IKGF	
C/C(CCC(=O)Nc1cc(Cl)cc(Cl)c1)=N\NC(=O)c1ccc(-n2cccc2)cc1	1772653170	JCWYCBRYIGDEKD-CVKSISIWSA-N	443.334	5.309	50	1	IKGF	
CC[C@H](CC[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356600122	ATCFNZAMMARYGL-YRSZLYCRSA-N	444.700	7.088	50	1	IKGF	
CC(=O)N[C@H](CCCC#CCC(Cl)Cl)CCCCCCC(Cl)(Cl)Cl	85836104	VCFLVBCNLOSBCN-OAHLLOKOSA-N	437.666	6.569	50	1	IKGF	biogenic
COC(C)(C)[C@@H](Br)c1nc2cc(Br)cc(OC(F)(F)F)c2[nH]1	586970461	FCPLWUMUGPEYFQ-JTQLQIEISA-N	446.061	5.085	50	1	IKGF	
COC(=O)c1cc2nc([C@H](Br)C(C)(C)F)[nH]c2c(F)c1Nc1ccccc1	587086505	BMSPJSDTNUAKNM-INIZCTEOSA-N	438.272	5.416	50	1	IKGF	
CN(C)c1ccc(-c2nc3c(Br)cc(S(F)(F)(F)(F)F)cc3[nH]2)nc1	587195500	WJGZNILMPJRLTN-UHFFFAOYSA-N	443.239	6.111	50	1	IKGF	
C[C@@H](Br)[C@]1(C23CC4CC(CC(C4)C2)C3)CC(=O)c2ccc3c(c2O1)CCCC3	587500182	RPTFXULXCODHPK-IKWICQFUSA-N	443.425	6.269	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2cc(F)cc(F)c2)N1	587736108	YVLJPKLAGRFWMB-XLFHBGCDSA-N	449.108	5.039	50	1	IKGF	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1cc(C(F)(F)F)cc(C(F)(F)F)c1	653829540	RVXHDFRDGVXIME-OAHLLOKOSA-N	430.348	5.175	50	1	IKGF	
C=C[C@](CC)(CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OO	2356795079	IGVMCCONYZLMAN-OJNHZQACSA-N	430.673	7.167	50	1	IKGF	
Cc1cccc2c1O[P@@](=O)(N(CCCl)CCCl)O[C@H]2C(Cl)(Cl)Cl	1855875	ZPRPMGSHXHEUMS-SPSFWMDKSA-N	441.506	5.703	50	1	IKGF	
N#Cc1ncc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)s1	587022222	OZFRFLYAZZOGNK-UHFFFAOYSA-N	431.209	5.978	50	1	IKGF	
CCCCCCCCCCCCCCCCCCCCCCCCCCC=C(C=O)CC	2356475089	OGSVWBDEBNOQIG-UHFFFAOYSA-N	448.820	11.294	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)[C@@]1(C)C[C@H](O)CC1(C)C	2356556971	VDGWCWMBBJYECQ-POURPWNDSA-N	448.647	6.952	50	1	IKGF	
FS(F)(F)(F)(F)c1cc(Br)c2nc(-c3ccc(Cl)cc3)[nH]c2c1	587070210	QSFINTOOJIFOGJ-UHFFFAOYSA-N	433.627	7.303	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(Cc4ccc(F)cc4)c1C)[C@@H](C2)C3=O	587427497	IHFYSDAJYYQICC-OFVILXPXSA-N	439.914	5.183	50	1	IKGF	
CCOc1ccc([C@]2(C)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1CCl	587685353	PTLRVBXRXHMFJA-ODXCJYRJSA-N	426.757	5.523	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2c[nH]c3cc(F)ccc23)N1	587729809	HTLGQQBZDZLZJT-OVWNDWIMSA-N	425.704	5.225	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CSC#N)(c2ccccc2Cl)N1	587846269	PUYOSOFCOYODCY-BBATYDOGSA-N	425.754	5.234	50	1	IKGF	
CSc1ccc(-c2cc(NC(=O)C(Cl)Cl)cc(-c3ccc(SC)cc3)c2)cc1	95562609	UHJHQRXTDXZBHX-UHFFFAOYSA-N	448.440	7.207	50	1	IKGF	
Cc1ccc(Nc2nnc(SC/C(O)=C(/C#N)c3nc4ccccc4[nH]3)s2)c(C)c1	102901894	LYTQAQGSAFPSPH-NBVRZTHBSA-N	434.550	5.360	50	1	IKGF	
CCCCCCCCCCCCCCCCCCNC(=O)NNC(=O)c1ccncc1	1857750482	SGLHPQOJHXLBCL-UHFFFAOYSA-N	432.653	6.287	50	1	IKGF	
C=C(C)[C@@H](Cc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4)coc13)C=CC(C)(C)O2)OO	85848091	CKNDFQDIEXGCEU-LJQANCHMSA-N	436.460	5.032	50	1	IKGF	biogenic
Cc1ccc(Oc2cccc(NCC(=O)N/N=C/c3c(Cl)cncc3Cl)c2)cc1	201289182	GFILHCUXWQGXCW-NSKAYECMSA-N	429.307	5.051	50	1	IKGF	
COC(C)(C)[C@H](Br)c1nc2cc(OC(F)(F)F)c(Br)cc2[nH]1	586971248	PDAWWNPADRQOIQ-SNVBAGLBSA-N	446.061	5.085	50	1	IKGF	
COc1ccc(-c2nnc(-c3ccc4nc(CCCCBr)[nH]c4c3)o2)cc1	586972547	WJCOPMUBVSTNRD-UHFFFAOYSA-N	427.302	5.006	50	1	IKGF	
Cc1cc(F)c([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1F	587335276	QMIZLFQNMBMZPI-GGAORHGYSA-N	432.825	5.611	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1nccs1	587534208	BRNSOQIDJNWOLE-QHCPKHFHSA-N	426.969	5.529	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(F)(F)(F)(F)F)cc1	587895467	QWKZCXIRPJXUJP-UHFFFAOYSA-N	444.252	6.361	50	1	IKGF	
C=C[C@@H]1C[C@H](C=C)O[P@@](=O)(OC[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)O1	299819276	ZIGMPPSMIKLIHR-WOJQXRJMSA-N	430.598	6.506	50	1	IKGF	
C[C@H](Cl)C[C@H](Cl)[C@]1(c2ccccc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963196641	QRVSNEBDFCTMLF-YQMHAVPBSA-N	449.425	6.678	50	1	IKGF	
C[C@H](C/C=C/C(C)(C)OO)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	42876190	QQEUWBZMBRKWBL-RCMZTQOBSA-N	430.629	5.956	50	1	IKGF	
CCOSN(C(=O)c1ccc(CC)cc1)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C	103205209	OZXSLNDCZPKMSN-UHFFFAOYSA-N	428.598	5.764	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(c2c[nH]c3cc(F)ccc23)[C@H]1c1ccc(F)cc1	587334188	LQOGCNDMSYDSAT-UPVQGACJSA-N	439.845	5.645	50	1	IKGF	
C[C@@H]1CC[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)[C@@H](Br)C1	962952510	IOBPZBFAAHBRJD-FMEYXAORSA-N	432.324	5.136	50	1	IKGF	
CCCCC(CCCC)N(NC(=O)c1ccc(CC)cc1)C(=O)c1ccc2c(c1)OCO2	42989540	OZTKLSKAHMMWIV-UHFFFAOYSA-N	438.568	5.514	50	1	IKGF	
COc1ccc([C@H]2C(C#N)=C(N)Oc3ccc(Sc4nc5ccccc5s4)cc32)cc1	64447109	ZRNGBYWUHGOBPW-JOCHJYFZSA-N	443.553	5.674	50	1	IKGF	
C=C(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C	2356551967	YERLWYOMTABZTA-GWNSPJCJSA-N	430.673	7.023	50	1	IKGF	
ClC[C@]1(C(Cl)Cl)[C@H]2[C@H](Cl)[C@H](Cl)[C@@]1(C(Cl)Cl)[C@H](Cl)[C@@H]2Cl	2356559367	ICTWAJXDCVGTJO-HFFWCAICSA-N	448.259	5.878	50	1	IKGF	
C=C1[C@H]2CC=C3[C@H](CC[C@]4(C)[C@H]([C@H](C)CC[C@H](C)C(C)C)CC[C@]34OO)[C@]2(C)CC[C@H]1O	2356803538	XFGFTHAGNDOXJI-SCYDLZEZSA-N	444.700	7.413	50	1	IKGF	
CSc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	28862107	ZSKSRKTYCCBGOO-KRWDZBQOSA-N	430.364	5.925	50	1	IKGF	
C[C@@H](CCCCCCCCc1ccccc1)C[C@H](C)C[C@]1(C)C[C@](C)(CC(=O)O)OO1	49872095	BXUWJKHPMWARGU-IDJLGEMNSA-N	432.645	7.356	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]23O[C@@]24C=C[C@@]25C[C@@H](O)CC[C@]2(C)[C@]4(CC[C@]13C)OO5	261522465	QFGKEMFICOJHFF-NMURLUPSSA-N	430.629	5.727	50	1	IKGF	
CCOc1ccc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587328552	VBHVXFQJDOONNU-VWNXMTODSA-N	426.871	5.423	50	1	IKGF	
Cc1cc(C)c([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c(C)c1C	587329267	XPCLAFNLTXDDAD-AZGAKELHSA-N	438.926	6.258	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1c(C)cc(C)c(NC(C)=O)c1C)CC2=O	587457919	DJWLOFVPKLIDPU-DEOSSOPVSA-N	429.944	5.328	50	1	IKGF	
CCCCCCc1ccc([C@@]2([C@@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499474	TYEWLZQULLVJEC-WINIVTDRSA-N	425.012	7.176	50	1	IKGF	
O=C1C[C@@](CBr)(c2c(F)ccc(F)c2F)Oc2c1ccc1c2CCCC1	587501064	AHAFLPFHYGHHAG-HXUWFJFHSA-N	425.244	5.238	50	1	IKGF	
Cc1ccc([C@]2(CCCCl)N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cc1	963183070	SFDXNMSCNNTAHH-JXFKEZNVSA-N	446.296	5.529	50	1	IKGF	
Cc1ccc(C2=C(C#N)C(=O)N[C@](c3ccc(Oc4ccccc4)nc3)(C(F)(F)F)C2)cc1	1772615231	GLXLGDBFHWJGCN-XMMPIXPASA-N	449.432	5.437	50	1	IKGF	
O=C(N/N=C(\C=C\c1ccccc1)c1ccccc1O)Nc1ccc(Br)cc1	103167584	SHANMCJBGZHLQR-BJTNWVBWSA-N	436.309	5.394	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(c1ccccc1)c1ccc(CCl)cc1	587541222	DXNAXTKBNZVTMJ-SQHAQQRYSA-N	442.898	6.036	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCCl)c1ccc(Cl)c(Cl)c1	587546633	XBFIUOAFJABDGT-DENIHFKCSA-N	449.717	6.185	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587690034	YVIJWEFHQAWHNT-SSBAMLGTSA-N	441.772	5.141	50	1	IKGF	
CC(C)[C@H](Br)[C@@]1(c2ccccc2)NC2(CC2)Cc2ccc(Br)cc21	961613922	IPFPVZKQAIMKII-FPOVZHCZSA-N	449.230	5.791	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@]21C	195521714	UDKXRKKPBOEFRD-JZFDIRJWSA-N	432.645	5.878	50	1	IKGF	
O=C(c1ccc(F)cc1)c1ccccc1-c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587164249	ZKUPRQBYSGIAKP-UHFFFAOYSA-N	442.384	7.257	50	1	IKGF	
COc1cccc(-c2cc(-c3ccc(CBr)cc3)nc3c2oc2ccccc23)c1	587361154	RUNDXPUGMIJGCR-UHFFFAOYSA-N	444.328	7.219	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CBr)(c1ccc(Cl)cc1Cl)[C@@H](C2)C3=O	587415570	UWAYIZXMNHDTDR-UGSOOPFHSA-N	428.109	5.040	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cccc(C(F)(F)F)c1)CC2=O	587463978	FHJYBUGIEUAIBZ-LJQANCHMSA-N	443.259	5.619	50	1	IKGF	
C[C@]1(c2cccc3nc(CCl)oc23)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329039	WTFUKDIODNYJFU-XUZZJYLKSA-N	437.854	5.686	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2ccc(S(F)(F)(F)(F)F)cc2)N1	587739088	TXCTVUWCJDQTCX-ABKXIKBNSA-N	446.254	6.869	50	1	IKGF	
Br[C@@H]1CCCc2ccccc2[C@@]12c1ccsc1CCN2Cc1cccnc1	962995051	DYPCKQAZZIYRNX-DHIUTWEWSA-N	439.422	5.545	50	1	IKGF	
C[C@](Cl)(C=CBr)[C@@H](Cl)C=CC(=CCl)[C@H](Cl)Br	2356316791	PERWYURFZFYUDN-GUBZILKMSA-N	431.810	6.139	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC2=C3C(=O)C[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@]21C)OO5	2356428427	LJBJXGTWGWODIW-FKILRDCZSA-N	442.640	5.941	50	1	IKGF	
CC(C=C[C@H](Cl)[C@](C)(Cl)C=CBr)=C(Br)Br	2356564972	KFRMUOXPJSGGJS-WCBMZHEXSA-N	441.816	6.077	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=C[C@H]1C(C)=C[C@@H](O)CC1(C)C	2356601336	SPBPMWXNKPPVSX-WDYNHAJCSA-N	432.648	7.549	50	1	IKGF	
O=C(NNc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)Nc1cccc(Cl)c1	58506693	APKCAKHSITZGMN-UHFFFAOYSA-N	448.754	6.074	50	1	IKGF	
Cc1ccc2c3c(cc(-c4ccccc4OCCBr)nc13)-c1ccccc1C2=O	586994082	SUKWVTCTTXORNY-UHFFFAOYSA-N	444.328	6.195	50	1	IKGF	
C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)cc2N1	587125677	SLJYRNOJSAHONX-MADCSZMMSA-N	447.355	6.391	50	1	IKGF	
O=C1C[C@@](c2ccccc2)(c2ccc(CBr)cc2)Oc2c1ccc1c2CCCC1	587499702	OFBNPAIZLFQZDS-AREMUKBSSA-N	447.372	6.369	50	1	IKGF	
N#CSC[C@@]1(c2cccc3ccccc23)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587604929	AGYKNGJZJPLCHL-OZXSUGGESA-N	439.492	5.617	50	1	IKGF	
Cc1ccc([C@]2(CCCCCCCl)c3ccsc3CCN2Cc2ccco2)cc1F	962706568	MXDLZKGICZQKKN-RUZDIDTESA-N	446.031	7.280	50	1	IKGF	
CSc1nc(NCc2ccccc2F)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	28862084	VFCMZLUYFAKLPR-KRWDZBQOSA-N	427.936	5.280	50	1	IKGF	
CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	255207652	DTHHHJHARPIYBK-YRJNGKHQSA-N	428.657	6.618	50	1	IKGF	
O=C1c2ccccc2-c2cc(-c3ccc(OCCCCl)cc3O)nc3ccc(O)c1c23	586986349	RFKXNDDEGLUKNO-UHFFFAOYSA-N	431.875	5.532	50	1	IKGF	
Cc1cc(/C=C(\C#N)c2nc3cccc(Cl)c3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587054373	FLBMIYLDUVIPQG-XNTDXEJSSA-N	441.749	6.995	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(CBr)cc2F)N1	587724436	HZRKKLRLOVRUCH-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
C[C@H](Br)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587875558	XOFYYOLGEJKFJJ-ZDUSSCGKSA-N	425.153	5.160	50	1	IKGF	
ClCC[C@@]1(c2ccc(C3OCCO3)s2)c2ccsc2CCN1Cc1cccnc1	963017312	WLRVZSQNQBDZAQ-QFIPXVFZSA-N	447.025	5.181	50	1	IKGF	
C[C@H](Cl)C[C@H](Cl)[C@@]1(c2ccccc2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963196627	QRVSNEBDFCTMLF-GIIILEAUSA-N	449.425	6.678	50	1	IKGF	
N#C/C(=C(/N)Sc1ccccc1N)c1cccc([C@@H](O)c2cccc(C(F)(F)F)c2)c1	38145315	AALKYVXLBDQAMX-YUIBMZAKSA-N	441.478	5.312	50	1	IKGF	
Fc1ccc(-c2[nH]c3cc(C(F)(F)F)cc(C(F)(F)F)c3c2CBr)cc1	587625658	LHHCVLAOQSCVMR-UHFFFAOYSA-N	440.156	6.907	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2cccc(Cl)c2)N1	587671765	ANNOYOWTSYZNQK-BTDLBPIBSA-N	447.573	5.414	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(CBr)cc2F)N1	587726615	YKKBTPSZMUNREM-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
CCCSc1nc(NCc2ccccc2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	40847227	PGYXMFATLWTNBT-HXUWFJFHSA-N	438.000	5.921	50	1	IKGF	
Cc1cc(C)c([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1C	587329264	XPCLAFNLTXDDAD-AOYPEHQESA-N	438.926	6.258	50	1	IKGF	
COc1cccc(-c2cc(-c3cccc4nc(CCl)oc34)nc3c2oc2ccccc23)c1	587356891	BTCNXNOCQWGIJP-UHFFFAOYSA-N	440.886	7.204	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(F)cc1F)([C@H](C)Br)CC2=O	587467417	RPFIUODOOQFUKQ-YBTHPKLGSA-N	425.269	5.267	50	1	IKGF	
O=C1C[C@H](c2coc3c(CCl)cc(Cl)cc3c2=O)Oc2c1ccc1c2CCCC1	587499505	UCJWWNMFFPPOAY-HXUWFJFHSA-N	429.299	5.771	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2ccc(Cl)c(Cl)c2)N1	587687402	GOHISVPFXRMSTQ-XYZCENFISA-N	437.567	5.912	50	1	IKGF	
C=C(C)[C@@H](CC)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356791656	IVFIIMONFJXEHP-WGFZCLNPSA-N	444.700	7.413	50	1	IKGF	
CC(C)(CCCCCCN=C=S)c1ccc2c(c1)OC(C)(C)[C@@H]1CC[C@@H](CO)C[C@@H]21	169335964	PRYROCBBVMCYFV-WTIAFYNJSA-N	429.670	6.681	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@@H](C)Cl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587322662	HWQLYMSSRLQITB-LBWWVAKVSA-N	449.909	6.203	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)n(-c3ccc(C(C)C)cc3)c1C)O2	587373512	RFLBMDYYRCAHLU-SANMLTNESA-N	436.983	6.208	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1-c1ccccc1F	587500914	DXTJYYSZOPLWJL-SANMLTNESA-N	437.942	6.212	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1[C@@]1(C)N[C@@H](C)Cc2ccc(F)c(Br)c21	587689128	PUSCWAJJKUYRHD-IETGTNBPSA-N	441.772	5.141	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cccc(CBr)c2F)N1	587725603	FFAAVHZEACYXQJ-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC[C@@H]1OC(=O)CBr	40466507	HFDPOHRQGOPHOE-YFEKMHPZSA-N	437.374	5.519	50	1	IKGF	
CC1(C)Oc2cc(C3(CCCCBr)CCCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21	64548838	TVUHEVJRJRCHSF-RTBURBONSA-N	449.429	6.393	50	1	IKGF	
CC1=C(C#N)[C@@H](c2ccccc2OC(C)C)C2=C(O)C[C@@H](c3ccc(Cl)cc3)CC2=N1	103866886	QIQFBEDBKMNPIB-AVRWGWEMSA-N	432.951	6.853	50	1	IKGF	
CC[Si](CC)(CC)O[C@H]([C@@H](C)COCOC)[C@@H](C)COCc1ccc(OC)cc1	195460195	QYYFUVZNWFAQDE-JTAQYXEDSA-N	426.670	5.495	50	1	IKGF	
C[C@]1([C@H](Br)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587321285	IQHZZIRVTNPNEG-WWNPGLIZSA-N	441.296	5.785	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)ccc2CBr)N1	587727600	OLCNYPGWVOWHGT-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
C[C@H](Br)[C@@]1(c2cccs2)N[C@H](C)Cc2ccc(F)c(Br)c21	587845692	FLXNETIKJFGFSO-LSYCYVAJSA-N	433.184	5.211	50	1	IKGF	
CO[C@]1(C)C[C@@H]2C(=C(C=O)[C@H]3C[C@@](C)(CC[C@@H]3C(C)C)[C@H]2C=COC(=O)C=C(C)C)O1	2356505613	JXTSCYYSAKVTKY-QKMURUDOSA-N	430.585	5.570	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OCCC3C4CC5CC(C4)CC3C5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	44053410	BOXMOHSKLSCSIM-JFRQUUQWSA-N	446.628	5.673	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4	253685171	VXOZCESVZIRHCJ-KGPIDXHASA-N	428.657	6.474	50	1	IKGF	
Cc1oc(-c2nc3c(Br)cc(S(F)(F)(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-]	587269582	UXBLNMNPRAPDBW-UHFFFAOYSA-N	448.167	6.459	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@H](C=C(C)CCC=C(C)C)O3)O[C@@H]2C=C1C	2356336118	JSCKLKJMTSHYBU-JAADNGAQSA-N	440.580	5.533	50	1	IKGF	
N#C/C(=C(/N)Sc1ccccc1N)c1cccc([C@@H](O)c2ccc(C(F)(F)F)cc2)c1	38145313	XQQSVBCLQBYBKV-VUZMPXBXSA-N	441.478	5.312	50	1	IKGF	
C[C@H]1C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5CC(C)(C)CC[C@@]5(OO)CC[C@]4(C)[C@H]3CC[C@@]21C	146845144	WSVAJLWNDHCMEJ-XPBNMDRNSA-N	444.700	7.679	50	1	IKGF	
COc1ccc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1Cl	587325641	GJWPZDMCRCFTFN-FYYLOGMGSA-N	447.289	5.687	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(c2ccc3[nH]c(O)cc3c2)[C@H]1c1ccc(F)cc1	587327648	QMCNXMDTTLKEKJ-UPVQGACJSA-N	437.854	5.211	50	1	IKGF	
CCCc1c(O)ccc2c1OC1(CC2=O)[C@H](Cl)CCCCCCCCC[C@H]1Cl	587463075	VUVSFETWUYTFDQ-NHCUHLMSSA-N	427.412	6.788	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1[C@]1(C)N[C@@H](C)Cc2cc(Br)c(F)cc21	587690033	YVIJWEFHQAWHNT-IETGTNBPSA-N	441.772	5.141	50	1	IKGF	
C[C@H](Br)[C@]1(c2cccs2)N[C@H](C)Cc2cc(Br)c(F)cc21	587847598	LRWXOLVITAKYBO-LSYCYVAJSA-N	433.184	5.211	50	1	IKGF	
Cc1cc(C)c([C@]2(CCl)NCCc3c2[nH]c2ccc(OCc4ccccc4)cc32)cc1C	963832409	PPLVMCYNANLKQF-NDEPHWFRSA-N	445.006	6.300	50	1	IKGF	
CC(C=O)=CCC[C@]1(C)CC[C@]2(C)[C@@H]3CC=C4[C@H](CC[C@H](O)C4(C)C)[C@]3(C)CC[C@@]2(C)C1	2356434188	IEIIKDHLWPMPGV-GHFMBHEZSA-N	440.712	7.658	50	1	IKGF	
CSc1nc(Nc2cccc(Cl)c2)c2cnn(C[C@@H](Cl)c3ccccc3)c2n1	28862106	ZSKSRKTYCCBGOO-QGZVFWFLSA-N	430.364	5.925	50	1	IKGF	
CCCCc1ccc2[nH]c(-c3ccc(OC)cc3)c(/C=N/NC(=O)c3cccnc3)c2c1	45497849	WFUPRROEBOVBKB-OGLMXYFKSA-N	426.520	5.345	50	1	IKGF	
C=C[C@@](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]3CC[C@@]21C)(OO)C(C)C	169621478	YVYRGSJZQBXVTI-MXRPKIPGSA-N	446.716	7.493	50	1	IKGF	
CC(=O)c1csc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1	587379675	ZLTGNNLBUHBLAE-RBBKRZOGSA-N	430.884	5.289	50	1	IKGF	
O=C1C[C@](CBr)(c2ccccc2C(F)(F)F)Oc2c1ccc1c2CCCC1	587510004	VHFDYBJBYAGMGT-FQEVSTJZSA-N	439.271	5.840	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(CBr)c1ccccc1Cl	587538315	PAYQGSKSOCVCCN-GHTZIAJQSA-N	445.696	5.298	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2cc(F)cc(CBr)c2)N1	587727116	ALOBLYHJLRMSIZ-XYZCENFISA-N	431.118	5.246	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CBr)(c2cc(F)cc(F)c2)N1	587736104	YVLJPKLAGRFWMB-HUTHGQBESA-N	449.108	5.039	50	1	IKGF	
C[C@]12ON(P(=O)(c3ccccc3)c3ccccc3)[C@](C)(c3ccccc31)c1ccccc12	1857624286	FZFFUVRVOVOCSC-HNRBIFIRSA-N	437.479	5.703	50	1	IKGF	
CC(=O)Oc1ccccc1C(=O)OC[C@@H]1C[C@H](Cl)C[C@H](c2cccc3ccccc23)O1	96910836	JKYJAQAGKXGATA-AXHZCLLHSA-N	438.907	5.450	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](Sc3ccc4ccccc4n3)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4	1857609715	SISXZBPUVHSQCZ-IKSLHTFYSA-N	427.566	5.535	50	1	IKGF	
CCN(CC)c1ccc2c(c1)OC(/N=C/c1ccccc1)=C(C#N)[C@H]2c1ccc(Cl)cc1	66077137	XQUYXAHOGIAKHV-TWKIEXGSSA-N	441.962	6.565	50	1	IKGF	
CC(C)[C@]1(Cl)CC[C@H]2[C@@]3(C)CCC[C@@](C)(C(=O)O)[C@@H]3C[C@@H](Cl)[C@@]2(Cl)[C@@H]1Cl	195462582	CUPOGARAUNRNNM-JQBYXSKASA-N	444.270	6.523	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(-c3ccc4[nH]nc(Br)c4c3)[nH]c2c1	587008616	ZHVYGTRWZQOOSB-UHFFFAOYSA-N	439.207	6.526	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1C(F)(F)F)([C@@H](C)Br)O2	587380133	BBFWXDSSJSLFKC-ZMZPIMSZSA-N	428.248	5.240	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](C)([C@@H](Br)Cc1cccc(Cl)c1F)[C@@H](C2)C3=O	587426801	PVMZHTHKUHSEHB-ZSOFBXJNSA-N	439.708	5.000	50	1	IKGF	
CC(=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@@]12C)OO4)[C@H](C)C(C)C	2356390194	SYKHRTNFTAGHBY-ZMVDUFGXSA-N	440.668	6.784	50	1	IKGF	
CC1=C(C#C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)C(C)(C)C[C@H](O)C1	13371144	IKHXVHBELYIQOW-BDQJDLMXSA-N	430.632	7.140	50	1	IKGF	
CCC[C@H](Cc1ccccc1)O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3	43328192	JYLRYHCRMICLFX-FNWQVNGMSA-N	430.585	5.622	50	1	IKGF	
COc1cc([C@]2([C@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)ccc1O	587322204	GOZCPBAWPZLNHV-XGHFZOJJSA-N	442.870	5.127	50	1	IKGF	
CCOc1ccc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1CCl	587327696	QUZCEFIATPLRTD-NOZRDPDXSA-N	440.898	5.943	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(c2csc3ccccc23)[C@@H]1c1ccc(F)cc1	587371368	DBPBGNPIXWJHQP-VWNXMTODSA-N	438.907	6.239	50	1	IKGF	
CC(C)(C)[C@@]1(C(Br)Br)NCCc2cc(-c3ccccc3)ccc21	962659359	BWCCKMKHIBAVMS-HXUWFJFHSA-N	437.219	5.857	50	1	IKGF	
CC(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)CCC[C@@]21C	2356847352	TWXPOARCCJUPIC-AYRHNUGRSA-N	435.520	5.974	50	1	IKGF	
COc1cc([C@]2([C@@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)ccc1O	587322196	GOZCPBAWPZLNHV-HSJHCEBHSA-N	442.870	5.127	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1cc(C)n(Cc3ccco3)c1C)([C@@H](C)Cl)CC2=O	587458919	MDGCKTVOQSPBNZ-CRICUBBOSA-N	441.955	5.892	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1cc(F)ccc1F)([C@@H](C)Br)CC2=O	587465429	DQLKNNJNHOXMID-GIPWTMENSA-N	425.269	5.267	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1cc(C)n(-c3nc(C)cs3)c1C)CC2=O	587492327	CDMBJOAHEWPIPR-QHCPKHFHSA-N	444.984	5.617	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587539407	WFSADRWFHXWWCW-BPSNYSSFSA-N	425.278	5.033	50	1	IKGF	
CC(=O)OC12C[C@H]3C[C@@H](C1)CC(c1nc4ccc(S(F)(F)(F)(F)F)cc4[nH]1)(C3)C2	587950661	NNNNVBDMWZWIBG-NFAYLAGKSA-N	436.446	6.374	50	1	IKGF	
C/C(=C/c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1)C1CCCCC1	587968853	VEICDELHJBEXQD-YFHOEESVSA-N	445.295	7.966	50	1	IKGF	
C[C@]12CC[C@H]3[C@@H](CCC4=Cc5nc6nc7ccccc7n6cc5C[C@@]43C)[C@@H]1CC[C@@]2(O)C#N	8195658	CURMZJGVCAQSTD-JAHCYSRZSA-N	438.575	5.319	50	1	IKGF	in-vitro
C=C(C=O)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C=CC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	84706747	HUEOFZSDXOXWES-BHMAJAPKSA-N	436.680	7.188	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587673019	JPHLDBQKFUHHNQ-KPZWWZAWSA-N	427.155	5.069	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CSC#N)(c2cccc(Cl)c2)N1	587846257	PSUVMEMFZAEJRH-BBATYDOGSA-N	425.754	5.234	50	1	IKGF	
C=CCCCCCCCC[C@@H]1C[C@@H](C[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1	2356338184	PBTWULIMTCPHSZ-BHDDXSALSA-N	442.789	6.687	50	1	IKGF	
C[C@H](CC=CC(C)(C)O)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356788741	CJTGWLKWIUSWQT-KQDNRHLQSA-N	430.629	5.343	50	1	IKGF	
Cc1ccc(C(=O)CSC2=C(C#N)[C@H](c3ccco3)C3=C(O)CC(C)(C)CC3=N2)cc1	102724383	SZILCTVHHPYLAJ-JOCHJYFZSA-N	432.545	6.110	50	1	IKGF	
Cc1ccc(-c2cs/c(=N\NC(=O)c3ccc(O)cc3)n2-c2c(C)cccc2C)cc1	103284863	GIZMVNHNLWZEGP-RFBIWTDZSA-N	429.545	5.082	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(-c3ccc(Cl)cc3)c1C)O2	587370698	BGAAYVLBJNWXKJ-HSZRJFAPSA-N	429.347	5.738	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(CCc3ccc(F)cc3)c1C)O2	587384356	KUJWWFJKCKLNAQ-RUZDIDTESA-N	440.946	5.477	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccc3c(c2)CCC3)CC(=O)c2ccc3c(c2O1)CCCC3	587498922	KCUJGJBEIDLURN-OWJWWREXSA-N	425.366	5.698	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2ccc(Cl)cc2)(C(Cl)Cl)N1	587685626	AHEKNSVNESYUMS-XLFHBGCDSA-N	437.567	5.823	50	1	IKGF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](CCl)(c2ccc(Cl)c(Cl)c2)N1	962969337	DTXOFDCPOANGJI-CXAGYDPISA-N	441.088	5.006	50	1	IKGF	
C/C(=N\NC(=O)c1ccc(-n2c(C)ccc2C)cc1)C(=O)Nc1c(Cl)cccc1Cl	1772611157	HXGFCBHSWZZPBI-CVKSISIWSA-N	443.334	5.145	50	1	IKGF	
CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@]5(C[C@@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4)C(C)C	36338478	YXXHYKUZOXXRTH-RARRPLSXSA-N	440.668	6.784	50	1	IKGF	
COc1ccc([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587499821	PIVFGMJEWRSPAA-NRFANRHFSA-N	435.745	5.483	50	1	IKGF	
Fc1ccc2c(c1)C[C@H]1CCCN1[C@]2(CCCCCCCl)c1ccc(F)c(Cl)c1	963095944	DJZWQXWJCFEVSN-HYBUGGRVSA-N	438.389	7.072	50	1	IKGF	
C[C@]12CC[C@@H]3[C@@H](CCC4=Cc5nc6nc7ccccc7n6cc5C[C@@]43C)[C@@H]1CC[C@@]2(O)C#N	8195657	CURMZJGVCAQSTD-ODDQCAJKSA-N	438.575	5.319	50	1	IKGF	in-vitro
CCO/C(O)=C1\C(CSc2ccncc2)=NC(C)=C(C#N)[C@H]1c1ccccc1Cl	34802428	RTQQPYDLUOGUHH-SQYHMDOVSA-N	425.941	5.669	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(c2ccc(CCBr)cc2)N1	587673959	RYBDHLUZNULPJD-CWTRNNRKSA-N	441.182	5.323	50	1	IKGF	
Cc1cccc([C@@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587674719	ZRHNNYOAHOPFBG-KPZWWZAWSA-N	427.155	5.069	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](c2cccs2)([C@@H](C)Br)N1	587845693	FLXNETIKJFGFSO-LYGAQUJYSA-N	433.184	5.211	50	1	IKGF	
Cc1ccnc2c1CCN[C@@H]2c1c(O)ccc(O[Si](C)(C)C(C)(C)C)c1Br	963075108	ZRFUWZRSJCPMDJ-HXUWFJFHSA-N	449.465	5.477	50	1	IKGF	
CC(C)[C@@H]1[C@H](Br)[C@H]2C[C@@H]3[C@H]4[C@](C)(CC[C@@]13C2)[C@@H](Br)CC[C@@]4(C)O	2356531534	CEVNGDRWSBSPJM-SCYLNOJRSA-N	448.283	5.773	50	1	IKGF	
COC(C)(C)[C@H](Br)c1nc2cc(C(F)(F)F)cc(Br)c2[nH]1	586971860	ZITXBAZTCWYCIZ-SNVBAGLBSA-N	430.062	5.205	50	1	IKGF	
CSc1ccc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1NC(C)=O	587532550	OATIMORONZZWLH-HSZRJFAPSA-N	429.969	5.345	50	1	IKGF	
Cc1cc([C@]2(CCl)NCCc3cccc(-c4ccccc4)c32)c(C)cc1Br	962659202	BENKLSUNMSVRQH-DEOSSOPVSA-N	440.812	6.361	50	1	IKGF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc(C(C)(C)C)cc1)[C@@H](C)Br	963603286	CDNJOHWZLDKFPD-VMPBMTGNSA-N	446.429	5.563	50	1	IKGF	
CC(C)[C@H](C)[C@@H]1C[C@@H]1[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@]12C)OO4	2356394004	ZYZIOSFBJJEPOW-KVLSSNRYSA-N	440.668	6.474	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(-c4ccccc4F)c1C)[C@@H](C2)C3=O	587426163	LXIAKJHIGBPRAW-UUOWRZLLSA-N	425.887	5.124	50	1	IKGF	
Cc1ccc([C@]2([C@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587497044	BPWDIVASIGTNEG-RCDICMHDSA-N	433.773	6.171	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cc(F)cc(CBr)c1	587570100	KGZGCYFUBSOPOJ-GHTZIAJQSA-N	429.241	5.129	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2cc(F)ccc2F)N1	587721432	VLCWOPXXVDDBKZ-VVVCHXIZSA-N	449.108	5.039	50	1	IKGF	
COc1ccc(Cl)cc1C#CCc1ccccc1-c1ccccc1CBr	587898830	RVDBLYHKBFAQIX-UHFFFAOYSA-N	425.753	6.505	50	1	IKGF	
COc1ccc([C@]2([C@H](C)Br)c3ccc(F)cc3C[C@@H]3CCCN32)cc1Cl	963102197	KKTXQVSYQUNXRZ-IBNJYYFUSA-N	438.768	5.535	50	1	IKGF	
CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@@]5(CC(=O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4)C(C)C	1857631619	IXPZBXBCBXPPFL-YELLNXTLSA-N	442.684	7.296	50	1	IKGF	
CCCCN(CC(=O)N1c2ccccc2-n2cccc2[C@@H]1c1ccccc1)C(=O)[C@H](C)Cl	35246515	SBNNKYIDZPBLAY-DFBJGRDBSA-N	449.982	5.169	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@@]12C	194884565	UDKXRKKPBOEFRD-LEMIINGZSA-N	432.645	5.878	50	1	IKGF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C5CC5)CC[C@@]43C)[C@@H]1CC(C=O)=C2n1ccnc1	299837868	SFCWPVLKVVCRCO-SXUTZIHKSA-N	434.580	5.188	50	1	IKGF	
Oc1ccc(NC2CCC3(CC2)OCC2(OO3)C3CC4CC(C3)CC2C4)c2cccnc12	473124779	XASNVGDZUMHPEL-UHFFFAOYSA-N	436.552	5.165	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CSC#N)(c1ccc(Br)cc1)CC2=O	587493628	TXZVFTMJYDRLPS-HXUWFJFHSA-N	432.339	5.182	50	1	IKGF	
CC(C)c1ccc([C@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C(C)C)c1	587497198	LJZPUGWROZAXIT-XRHLQHRESA-N	425.012	7.300	50	1	IKGF	
Cc1cc(C)c([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)c1C(=O)CCl	587498964	RFYVSYIHNYPLRF-VWLOTQADSA-N	445.386	6.012	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccc(Cl)cc2)([C@@H](Cl)N=O)N1	587689318	RRGYRFMKMASJTL-XQYJLFIXSA-N	432.120	5.351	50	1	IKGF	
Cc1cc2c(cc1O)[C@](CCCCCl)(c1ccc(Cl)c(Cl)c1)N[C@H](C(=O)O)C2	963486992	AQYYAWBGVVWPLX-RXVVDRJESA-N	442.770	5.259	50	1	IKGF	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2c1c(-c2ccc(F)cc2)[nH]c2ccccc12	103206949	VNFZRKAIISGCQG-NRFANRHFSA-N	427.479	5.425	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1c(-c4ccccc4)[nH]c4ccccc14)[C@@H](C2)C3=O	587419461	DJGJWGWABHPSET-SIBVEZHUSA-N	429.903	5.725	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@@H](C)Br)N1	587670707	MUMSZHJGTNSJSP-SEDUGSJDSA-N	427.155	5.149	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587674295	VXDBTWCSJFQYNK-KPZWWZAWSA-N	427.155	5.069	50	1	IKGF	
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)[C@@H]2c2ccncc2)C1=O	1857770722	MHUKTLIQBRVPAF-FQEVSTJZSA-N	449.551	5.028	50	1	IKGF	
C[C@@H]1C=CC[C@H](Br)[C@H]2C[C@H](Cl)[C@@H](C[C@H](C=CC=CBr)O1)O2	2356559502	IWDNSNQPVYRRTQ-FOLNQXHWSA-N	440.603	5.103	50	1	IKGF	
COc1ccc2nc3cc(Cl)ccc3c(NCCCN(CCCl)CCCl)c2c1	4683386	ZXYFMLDELUSYNQ-UHFFFAOYSA-N	440.802	5.632	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCCC34CC5CC(CC(C5)C3)C4)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	43543815	IVXKDUXGDJIKHA-HIFCLHKJSA-N	446.628	5.818	50	1	IKGF	
COc1cc2c3c(c1)O[C@](C)([C@@H](Br)Cc1ccc(Cl)cc1F)[C@@H](C2)C3=O	587427804	VTQJFOGLWCBJRT-VHFSOBRXSA-N	439.708	5.000	50	1	IKGF	
Cc1cc([C@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1Cc1ccco1	587498118	MAAASWFBZUFKQL-HFJWLAOPSA-N	437.967	6.113	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccc(CBr)c(F)c1	587556166	VIIGDOZLJNVFCV-NQIIRXRSSA-N	429.241	5.129	50	1	IKGF	
CC(C)(C)[Si](C)(C)OCc1cc2ncc([C@@H]3NCCc4cc(Cl)ccc43)cc2o1	963390409	JCBQLCJIIOCCAV-QFIPXVFZSA-N	429.036	6.238	50	1	IKGF	
CC[C@@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=C[C@@]4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356463009	LUFNWRXNCOUSCX-RRBROUQISA-N	446.716	7.493	50	1	IKGF	
C[C@@H](CC[C@H](C)[C@H]1C[C@H]1C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356558836	NGJBTKPYHONYDO-VUSJMJDSSA-N	442.684	6.698	50	1	IKGF	
C=C(C)[C@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3C=C[C@@]4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356589654	MUKFLVKMTBSLHF-SNMQZKIASA-N	444.700	7.413	50	1	IKGF	
CCCCCCCCCCCCCC/C=C(/C=O)CCCCCCCCCCCCC	49878092	WPASVKPMONFFCM-SJCQXOIGSA-N	434.793	10.904	50	1	IKGF	
O=C(O)CCN(CCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)Cc1ccccc1	587193703	OSYSDBAUVLGQRS-UHFFFAOYSA-N	449.445	5.740	50	1	IKGF	
O=C(Cl)c1ccc(-n2nc(C(=O)Cl)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1	103274268	HBELNVLXQHOUTK-UHFFFAOYSA-N	449.293	5.528	50	1	IKGF	
Cc1ccc2c3c(cc(-c4ccccc4NC(=O)[C@@H](C)Cl)nc13)-c1ccccc1C2=O	586993768	NZTKKLCHPWLBFI-OAHLLOKOSA-N	426.903	5.987	50	1	IKGF	
Fc1ccccc1[C@H](Nc1ccccc1)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587148747	FPINMRCRVYBCON-IBGZPJMESA-N	443.416	7.561	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)([C@@H](C#N)c1nc3ccccc3s1)CC2=O	587493778	GQCWSSOUCFJTBM-NYHFZMIOSA-N	426.925	5.205	50	1	IKGF	
COc1cc(OC)c([C@@]2(C)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1CCl	587685140	NVDGEZZJKDNXHP-PRWKNARSSA-N	442.756	5.142	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc(Cl)cc2Cl)N1	587685606	AFNSNQRHRRSDQF-XLFHBGCDSA-N	437.567	5.912	50	1	IKGF	
FS(F)(F)(F)(F)c1ccc2nc(/C=C\c3ccccc3Oc3ccccc3)[nH]c2c1	587950084	PAZMJIWAJFRWOW-RAXLEYEMSA-N	438.421	8.183	50	1	IKGF	
COC(=CC(=O)N(C)[C@H](C[C@@H](C)CCl)c1nccs1)C[C@@H](C)C(Cl)Cl	2356786533	AVMMIEHCXHHKLE-YRGRVCCFSA-N	427.825	5.268	50	1	IKGF	
COc1ccc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2c1	587054136	CNHFZGHFLHHEFH-MHWRWJLKSA-N	437.330	6.350	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1ccc3c(c1)C(C)(C)CC(=O)N3)CC2=O	587461747	SNPVEYVETPFDFD-XMMPIXPASA-N	427.928	5.064	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(C)n1C(C)C	587546545	WPJHIKKOUMPELE-QPPBQGQZSA-N	425.912	5.487	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CSC#N)(c2ccccc2Cl)N1	587846270	PUYOSOFCOYODCY-VOJFVSQTSA-N	425.754	5.234	50	1	IKGF	
C=CCC/C=C\C=C/CCCCCCCC[C@H]1CC[C@H]([C@@H]2CC[C@@H](CC(=O)O)OO2)O1	42877088	CXCMJRMPCNJUNT-FPNVLTCRSA-N	434.617	6.687	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(-c4cccc(F)c4)c1C)[C@@H](C2)C3=O	587430051	YWLJRRVQDKNNEK-RDPSFJRHSA-N	425.887	5.124	50	1	IKGF	
O=C1C[C@](CCl)(c2c(-c3ccccc3)[nH]c3ccccc23)Oc2c1ccc1c2CCCC1	587498826	PCYDIALJWAPNNQ-NDEPHWFRSA-N	441.958	6.813	50	1	IKGF	
N#CSC[C@@]1(c2ccc3ccccc3c2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587609083	USHOUWPYROGKNM-BVAGGSTKSA-N	439.492	5.617	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CCl)(c2ccc(Cl)c(Cl)c2)N1	587687398	GOHISVPFXRMSTQ-VVVCHXIZSA-N	437.567	5.912	50	1	IKGF	
Cc1c(C)c(C)c([C@@]2(CCl)N[C@@H](C)Cc3ccc(F)c(Br)c32)c(C)c1C	587688940	OJMGDPNTDSVKKD-KPWVOAKYSA-N	438.812	6.147	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](CCl)(c2cccc(C(F)(F)F)c2)N1	587710799	FGBLWCFRLJQMDR-BTDLBPIBSA-N	436.674	5.624	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C[C@@]34C=C[C@@]12OO4	2356510644	GRGWPUZWMHKISD-JMDHTSMZSA-N	428.657	6.474	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@]5(C)C3=CC[C@@]12C)OO4	2356618101	FWPYIYVSYQRISA-LOSRKIANSA-N	426.641	6.394	50	1	IKGF	
CC(C)CC(=O)Nc1ccc([C@@]2(CCl)c3cccc(Br)c3CCN2C)cc1	963289682	QIONHLOXBRASNY-QFIPXVFZSA-N	449.820	5.404	50	1	IKGF	
CC(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)CCC[C@@]21C	2356854001	BQLTUQYMBOALHS-MFYWSIJSSA-N	437.536	5.825	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3	119286007	VXOZCESVZIRHCJ-WHKWEJQUSA-N	428.657	6.474	50	1	IKGF	in-man
COc1cc(C)c([C@@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1C	587498955	KJBGCIIBLVLSGR-QHCPKHFHSA-N	429.354	5.446	50	1	IKGF	
COc1ccc([C@]2(CCCCCCCl)NCCc3cnc4c(OC)cccc4c32)cc1	963070239	SNJVOWSWNWIYCF-SANMLTNESA-N	438.999	5.831	50	1	IKGF	
CCC[C@@H](Cc1ccccc1)O[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]([C@H]1C)[C@]42OO3	43427274	JYLRYHCRMICLFX-MEXAIXCJSA-N	430.585	5.622	50	1	IKGF	
C=C(c1ccc2ccccc2c1)C1CCC2(CC1)CO[C@@H](Nc1ccc(OC)cc1)OO2	64446484	NZDQABIZAVQWPS-KLYDTVHSSA-N	431.532	6.165	50	1	IKGF	
CC(C)/C(=C\COO)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	137882619	QQFQTVKOYPPUOZ-ICMFXIIESA-N	444.700	7.415	50	1	IKGF	
N[C@H](Cc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)c1ccc(Br)cc1	586996197	AXNGIESLZRYIDM-GFCCVEGCSA-N	442.251	6.225	50	1	IKGF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3C=C[C@@]4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C	2356463008	LUFNWRXNCOUSCX-NMYCVXLWSA-N	446.716	7.493	50	1	IKGF	
CC(C)[C@](C=O)(CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)OO	2356676787	YZHMLJWUGIVIOW-ALQMLUSFSA-N	446.672	6.426	50	1	IKGF	
CC(C)[C@H](C)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356805238	ZQKSMROZLANLBC-WFTYFCFESA-N	432.689	7.103	50	1	IKGF	
CSc1nc(NCc2ccccc2F)c2cnn(C[C@@H](Cl)c3ccc(F)cc3)c2n1	40915021	VZDNATQSUISGTG-QGZVFWFLSA-N	445.926	5.419	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CBr)(c1ccc(Cl)c(Cl)c1)[C@@H](C2)C3=O	587414808	OSVDDKAXIXJOCA-KPZWWZAWSA-N	428.109	5.040	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567432	AMFQTNVJPPNPJA-NCNFXNTHSA-N	443.268	5.172	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@H](Br)c2ccccc2)N1	587673867	QZLIHEHXCRZFDF-HWOJHCLVSA-N	427.155	5.474	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)c1ccccc1CC[C@H]2Br	587677994	BXHQWHUCJQTIII-RWTORFTKSA-N	439.166	5.076	50	1	IKGF	
COc1cc(OC)c([C@@]2(C)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1CCl	587685135	NTRFKQHZFNCYOZ-YBTHPKLGSA-N	442.756	5.142	50	1	IKGF	
O=C(NNC(=O)c1occ(-c2ccccc2)c1-c1ccccc1)c1ccc(O)c(Cl)c1	147070108	IRTXEYKCKYWOBN-UHFFFAOYSA-N	432.863	5.047	50	1	IKGF	
C=CC[C@@H]1[C@H]2[C@H](C)C(=O)[C@H](C)[C@H]2C[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	221739765	NFMKMQWJFWAIQX-CNQNIKTOSA-N	446.707	5.615	50	1	IKGF	
CCCCOc1ccc([C@@]2(CBr)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587457102	VROPADGHBQFDBT-QHCPKHFHSA-N	447.369	5.779	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@H]1c1ccccc1CCBr	587537477	GCRRSNGESBPXAY-KNQAVFIVSA-N	425.278	5.033	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(CCl)c(C#N)c3ccccn23)N1	587686525	VOURNUMMWAAMIA-JEOXALJRSA-N	432.724	5.075	50	1	IKGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C[C@H]1C[C@H]1CCBr	72179235	TXPHTLGCQOXNCE-OBJZAAICSA-N	433.430	5.791	50	1	IKGF	
C=C1C[C@](C)(CCCCCCCC/C=C/C=C/c2ccccc2)OO[C@@H]1CC(=O)OC	200144450	KEHGRHHBSRPTMZ-UNJDPKPOSA-N	426.597	6.975	50	1	IKGF	
COc1cc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2cn1	587054771	IQPPWBCDPKGSLL-OVCLIPMQSA-N	438.318	5.745	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(-c4cc(C)cc(C)c4)c1C)[C@@H](C2)C3=O	587419694	XUMMRUKMIMYITD-NVQXNPDNSA-N	435.951	5.601	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1ccccc1)(c1ccccc1NC(=O)CCl)CC2=O	587462281	XCRBKHRLYKTYIU-SANMLTNESA-N	449.934	5.431	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1C[C@@H]1CCCO1	587499907	WNHVZUSGDRVQGY-DFBJGRDBSA-N	427.972	5.262	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CBr)(c2ccccc2Cl)N1	587673128	KLYBZWJANJMSAU-BTDLBPIBSA-N	447.573	5.414	50	1	IKGF	
C[C@@H](Br)c1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587875557	XOFYYOLGEJKFJJ-CYBMUJFWSA-N	425.153	5.160	50	1	IKGF	
CC(C)(C)c1ccc(C(=O)NNc2c(Br)cccc2Br)cc1	653747677	IUQIWXDJEJOUKF-UHFFFAOYSA-N	426.152	5.266	50	1	IKGF	
CCCCCCCCC(=O)CCSSCCC(=O)C[C@@H](CCCCCC)SC	653857923	FVMXLMDFDICROR-HSZRJFAPSA-N	448.804	8.129	50	1	IKGF	biogenic
[C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(NCC)nn2[C@@H]1c1ccc(C#N)cc1	96175707	HIGUJOZBICVWMW-HXUWFJFHSA-N	449.440	5.492	50	1	IKGF	
CC(C)[C@H](C)CC[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@]45C[C@H](O)CC[C@]4(C)[C@@]3(CC[C@]21C)OO5	257422043	FZOPHVRKJMCTDV-CCOJCCFDSA-N	444.656	6.021	50	1	IKGF	endogenous,in-man
COc1cc2c3c(c1)O[C@](c1c[nH]c4ccccc14)([C@H](Cl)c1ccccc1)[C@@H](C2)C3=O	587419735	YTQFGRKNASCCTJ-AFWDCEBSSA-N	429.903	5.800	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1Cc1cccs1	587530673	GRGUSVAVBHKPFD-VWLOTQADSA-N	440.008	6.193	50	1	IKGF	
Cc1ccc(C)c([C@]2(CBr)N[C@@H](C)Cc3ccc(F)c(Br)c32)c1	587674164	UBQQXAASDIDILC-DJJJIMSYSA-N	441.182	5.378	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCl)(c2ccc(-c3ccccc3)cc2)N1	587685834	RRKRQSMFXWXAQW-WNSKOXEYSA-N	444.775	6.272	50	1	IKGF	
Cc1cc([C@@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)n1C1CC1	587689162	QIMKHAOSHKJVNC-BIBXISHDSA-N	425.773	5.358	50	1	IKGF	
C[C@](Cl)(C=CBr)[C@H](Cl)C=CC(=CCl)[C@@H](Cl)Br	2356316790	PERWYURFZFYUDN-BBBLOLIVSA-N	431.810	6.139	50	1	IKGF	
C=C(CCC=C(C)C=O)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@]12C	2356625767	YUCYVZOBBNKHJW-YOOWJEMMSA-N	438.696	7.722	50	1	IKGF	
Cc1c(C(=O)NN(C(=O)c2cc(Cl)cc(Cl)c2)C(C)(C)C)ccc2c1C[C@H](C)O2	103203932	XQNUBVOJUZZFSL-LBPRGKRZSA-N	435.351	5.211	50	1	IKGF	
CC(C)Oc1ccc([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587501802	YKJOZIVAMPQZBG-HSZRJFAPSA-N	429.354	5.608	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cc(F)ccc2CBr)N1	587731385	ZHSZJZXLRFZNFP-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
CCOC(=O)c1c(C)[nH]c([C@]2([C@@H](C)Cl)NCCc3cc(-c4ccccc4)ccc32)c1C	962663975	HOJRWRSFKUEOAC-WXTAPIANSA-N	436.983	5.492	50	1	IKGF	
Cc1ccc(C)c([C@]2([C@@H](C)Cl)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1	962949204	CCVYTHZNGUVMQK-UZUQRXQVSA-N	437.933	5.845	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CBr)c(Cl)c1	587874837	IGMOUQKHJJZWIH-UHFFFAOYSA-N	445.571	5.252	50	1	IKGF	
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@]34C=C[C@@]5(C[C@@H](O)CC[C@]5(C)[C@H]3CC[C@]12C)OO4)C(C)C	1857747757	ATCFNZAMMARYGL-GFFDLIMRSA-N	444.700	7.088	50	1	IKGF	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](C[C@H](C)[C@H]4C(C)=O)[C@@H]3C[C@H](Cl)[C@@]2(Cl)C1	2356731982	PYBGGSNABBXWHO-ZKLORLELSA-N	443.455	5.991	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3cc(F)c(F)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587057818	XFGWZYXYOWTBQU-AUWJEWJLSA-N	443.284	6.620	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C2CC2)([C@@H](Cl)c2ccccc2F)N1	587725990	HDMNMBMGCLCWKA-WFRWYCSKSA-N	426.732	5.847	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Br)cc1CCl	587877814	HOPVMIDXTBFJEZ-UHFFFAOYSA-N	445.571	5.205	50	1	IKGF	
CSc1nc(NCCc2ccccc2F)c2cnn(C[C@H](Cl)c3ccccc3)c2n1	40845797	UJWABHNRWWDLKV-SFHVURJKSA-N	441.963	5.322	50	1	IKGF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@]21C	195521725	JHRNDQFGELFISF-QWMWRCQESA-N	432.645	5.734	50	1	IKGF	
CC[C@H]1OCCC[C@@H]1c1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	586914398	VVOMWCYVOCMMMJ-JOYOIKCWSA-N	435.256	6.655	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@H](C)Cc3ccc(F)c(Br)c32)c(C)c1	587672364	FRWZMXABEZUNGM-BFUOFWGJSA-N	441.182	5.378	50	1	IKGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OCC3C4CC5CC(C4)CC3C5)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]23OO4	195240755	VRRNVNONUMWOLO-YVQMVHMJSA-N	432.601	5.283	50	1	IKGF	
CC(=O)O[C@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(/C)C/C=C\C(C)C)O3)O[C@@H]2C=C1C	238789859	FCLKORKHENJDLC-XVJSRRMESA-N	440.580	5.389	50	1	IKGF	
CC(=O)c1ccc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2c1	587054619	HGSOQVUFGSWMGU-VCHYOVAHSA-N	449.341	6.544	50	1	IKGF	
Cc1cc(C)c([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c(C)c1C	587329268	XPCLAFNLTXDDAD-RSXGOPAZSA-N	438.926	6.258	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cc(Br)cc(CBr)c1O	587898322	IQDNGVCQXZGXAX-UHFFFAOYSA-N	430.523	5.111	50	1	IKGF	
C/C(=C\[C@@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@@H](O)CC[C@]5(C)[C@@H]3CC[C@]12C)OO4)[C@@H](C)C(C)C	257384570	BEFYGZGLHDYVIF-RFBUEGMBSA-N	442.684	6.864	50	1	IKGF	endogenous,in-man
C[C@]1([C@@H](Br)c2ccccc2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587321281	IQHZZIRVTNPNEG-PMVMPFDFSA-N	441.296	5.785	50	1	IKGF	
N#C[C@@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCl)c1cc(Cl)sc1Cl	963192189	QGVZJJRYIZPSKQ-SIKLNZKXSA-N	447.818	6.660	50	1	IKGF	
COc1ccc([C@]2(CCl)c3ccccc3CCN2[C@H](C#N)c2ccccc2)cc1Cl	963197293	ZDALOPFMOMHHGC-ILBGXUMGSA-N	437.370	5.954	50	1	IKGF	
CC(C)c1ccc([C@@]2(CCl)N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)c(C(C)C)c1	963222532	GRFPQHSXQGQZET-AOYPEHQESA-N	436.983	5.563	50	1	IKGF	
N#CC1=C(N)Oc2c(c(O)nc3c2ccc2ccccc23)[C@@H]1c1ccccc1Br	1857614146	VFFXXJFAAQHKQX-GOSISDBHSA-N	444.288	5.074	50	1	IKGF	
COc1ccc(/C=C\c2cc(OC)c(OC)c(O[Si](C)(C)C(C)(C)C)c2)cc1[N+](=O)[O-]	195333968	YEURJYLYZNZYGA-KTKRTIGZSA-N	445.588	6.175	50	1	IKGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cc(C)n(-c4ccc(C)c(F)c4)c1C)[C@@H](C2)C3=O	587427352	SVFCXJBJXKYAKR-CPJSRVTESA-N	439.914	5.432	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](c1c(F)cc(F)cc1F)([C@H](C)Br)CC2=O	587465033	FFRHEKGXJICHSM-WVDJIFEKSA-N	443.259	5.406	50	1	IKGF	
CCCC(=O)Nc1ccc([C@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587498306	MPUZJRKUTJZELF-IVCQMTBJSA-N	425.956	5.792	50	1	IKGF	
COc1cc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)ccc1OCCCCl	587545231	QEQAFXMZXIJNOO-QPPBQGQZSA-N	440.879	5.111	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CBr)(c2c(F)cccc2F)N1	587723309	WTJHDSUPZCZPFO-VVVCHXIZSA-N	449.108	5.039	50	1	IKGF	
Cn1cncc1[C@H](c1ccc(C#N)cc1)N1CCC(C#N)=C(c2cccc3ccccc23)C1	13489039	WQCSBRZKGIGNTL-NDEPHWFRSA-N	429.527	5.217	50	1	IKGF	
O=N[C@H](Cl)[C@]1(c2ccc(Cl)cc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587324772	UMPNVBGYOIIFDA-BAGYTPMASA-N	446.261	5.770	50	1	IKGF	
COc1cc2c3c(c1)O[C@](C)([C@H](Br)Cc1cccc(Cl)c1F)[C@@H](C2)C3=O	587426798	PVMZHTHKUHSEHB-OWZDWXTDSA-N	439.708	5.000	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]1(c1ccccc1)[C@H](Cl)c1ccccc1	587541707	DDMZLYMYKZTLEY-RNJDCESWSA-N	442.898	6.229	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(C)C1(C)C	587674135	TUUPQIPILLDAQM-MTGNXQINSA-N	445.214	5.537	50	1	IKGF	
COc1cc([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)ccc1OCCCCl	587684053	JYPITSDKJFWKDD-MPBGBICISA-N	442.756	5.228	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(c2cc(F)ccc2F)N1	587721434	VLCWOPXXVDDBKZ-XYZCENFISA-N	449.108	5.039	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1cc(C)c(N2CCC[C@@H](Br)C2=O)c(C)c1	587912118	AVXXBUVWFWHDSC-LJQANCHMSA-N	446.772	5.256	50	1	IKGF	
Cc1ccc(C)c([C@@]2([C@@H](C)Cl)NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)c1	962949202	CCVYTHZNGUVMQK-HXOBKFHXSA-N	437.933	5.845	50	1	IKGF	
COc1ccc2[nH]c(/C=C/C(=O)N3C[C@@H](CCl)c4c3cc(N)c3ccccc43)cc2c1	27082814	PLJTTZLWWWJWOV-YXMGTMDOSA-N	431.923	5.294	50	1	IKGF	
COc1ccc([C@]2(CSC#N)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cc1	587370893	YNMWSWFPJOENDT-VWNXMTODSA-N	435.476	5.009	50	1	IKGF	
Cc1cc([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1C(C)C	587689233	RALVBAGLFWTXBU-YUNKPMOVSA-N	427.789	5.604	50	1	IKGF	
CSc1cccc(-n2c(C)cc([C@@]3(CCl)NCCc4c(C(=O)O)cccc43)c2C)c1	963130574	KAAKVVYAJIIJEE-DEOSSOPVSA-N	440.996	5.142	50	1	IKGF	
N#CC(=Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12)c1nc2ccccc2[nH]1	1857621628	YOBXATDJVYQWQL-UHFFFAOYSA-N	443.337	6.937	50	1	IKGF	
C=C(C)[C@H](C)C=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356350188	WRFNXVHFZSBHOY-IVENGUNJSA-N	428.657	6.618	50	1	IKGF	
C=C[C@@](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	238730743	SPPPRPSXBJKHQM-CNTABNBGSA-N	428.701	8.442	50	1	IKGF	
COc1ccc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c2n1	587055187	KSWJXKILKWQQTA-GDNBJRDFSA-N	438.318	5.745	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](C)(c1cccc(NC(=O)C(C)(C)CCl)c1)CC2=O	587462157	WQPGNRTVYLWTRV-DEOSSOPVSA-N	429.944	5.429	50	1	IKGF	
COc1cc2c(cc1OC)[C@]1(c3ccccc3-c3c(C(=O)Cl)cccc31)N(C)[C@@H](C)C2	962639706	QSANMLHFMZMWEG-QWXGXRTQSA-N	433.935	5.232	50	1	IKGF	
C[C@@H](c1ccc(CBr)cc1)c1nc2cc(Br)cc(Cl)c2[nH]1	586974667	YEFDUUDVSMBTAF-VIFPVBQESA-N	428.555	6.026	50	1	IKGF	
Cc1c(F)ccc2nc(/C(C#N)=C\c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c12	587057083	UBJOXSNZRLFBJG-YBEGLDIGSA-N	439.321	6.789	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCCl)(c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	587326022	JGOHUEOFKGVFCZ-GGAORHGYSA-N	431.290	6.068	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCCCCCCCC[C@@H]2Cl)N1	587705349	MYYQWMMBILOHFJ-NQERJWCQSA-N	430.833	6.840	50	1	IKGF	
FC1(F)CO[P@]2(Cl)=NP(Cl)(Cl)=N[P@](Cl)(=N2)OCC1(F)F	84616520	XLPRFGMIUKONIK-WOJBJXKFSA-N	436.821	7.111	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1cc(C)c(Cl)cc1F)CC2=O	587464837	BAFUFIDISHFVFV-HXUWFJFHSA-N	441.724	5.701	50	1	IKGF	
CCOC(=O)c1c(C)[nH]c([C@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587497282	ISRHIUSQCFGWST-IZHWHUGBSA-N	429.944	5.175	50	1	IKGF	
COc1ccc(Cl)cc1C#Cc1ccc(NC(=O)[C@H](C)Cl)c(Br)c1	587901111	VXQBCBKZOOHRER-NSHDSACASA-N	427.125	5.077	50	1	IKGF	
C[C@@H]1CC(Br)=C2C[C@H](Cl)C=C[C@H](C=C=CBr)O[C@H](C)[C@H]1O2	2356403848	WBFNLWIUNUWBSX-AHJFKULPSA-N	438.587	5.423	50	1	IKGF	
CCCCc1nc2cccc(CCCl)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1	40421138	YQGSSVOWBQTQJY-UHFFFAOYSA-N	446.978	6.574	50	1	IKGF	
Cc1ccc([C@]2([C@H](C)Br)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587670487	KZFITHFZIBUHNI-JMERFSKESA-N	441.182	5.458	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(N1)[C@@H](Br)[C@H]1CC[C@]2(C)C1(C)C	587674133	TUUPQIPILLDAQM-CJNYJJCQSA-N	445.214	5.537	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cccc(F)c2CBr)N1	587723678	YOZBUQJDWYOSHO-XLFHBGCDSA-N	431.118	5.246	50	1	IKGF	
C[C@@H](Br)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587874866	IZAJDUNSEAUFGC-CYBMUJFWSA-N	425.153	5.160	50	1	IKGF	
C=CCCC/C=C/C=C\CCCCCCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](CC(=O)O)OO2)O1	44430905	CXEJJFRGPIOFCG-GNFMAMDUSA-N	448.644	7.077	50	1	IKGF	
C=C(C(=O)OCCCCCCCCBr)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	73294725	YFDUEMNCEQRSFG-DBVUQKKJSA-N	439.434	6.163	50	1	IKGF	
CCCn1c(C)cc([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c1C	587328929	WPXQISFTSAWDAL-ZCYQVOJMSA-N	441.930	5.853	50	1	IKGF	
C[C@H](Br)[C@]1(c2cccs2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587375783	OALRRUZESHCFJI-VYAXVDJTSA-N	447.325	5.631	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cccc(S(F)(F)(F)(F)F)c2)N1	587738247	LWQWRJNRHWMREJ-XXFAHNHDSA-N	446.254	6.869	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](CCCCl)(c2ccc(Cl)s2)N1	587849211	RGRSHKMHXPAMSQ-BTDLBPIBSA-N	437.205	6.100	50	1	IKGF	
C[C@@H]1O[C@H](C=C=CBr)C=C[C@@H](Cl)CC2=C(Br)C[C@@H](C)[C@@H]1O2	2356403851	WBFNLWIUNUWBSX-NIGAQDSVSA-N	438.587	5.423	50	1	IKGF	
CC(C)C[C@H](O)[C@H](Cl)[C@@H](C)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3	255250758	OBVYQQDUXGNCCA-USIDZUOLSA-N	435.092	6.641	50	1	IKGF	
C=C(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23CC[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356350189	WRFNXVHFZSBHOY-JMDHTSMZSA-N	428.657	6.618	50	1	IKGF	
CN1[C@H]2CC[C@@H]1[C@H](C(=O)OCCc1ccc(N=C=S)cc1)[C@@H]2c1ccc(Cl)cc1	72190053	WDEFQAHWDVULDM-CBPXPLCBSA-N	426.969	5.036	50	1	IKGF	in-vivo
CC(C)=CCC/C(C)=C/C=C/C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=O	238779412	ZXEPHOYZDSLBJV-FOVMAYDJSA-N	442.687	9.444	50	1	IKGF	
CCCCCCc1ccc([C@@]2([C@@H](C)Cl)CC(=O)c3ccc(O)c(CCC)c3O2)cc1	587461627	XVCBGHVVCKXWLZ-DWXRJYCRSA-N	429.000	6.956	50	1	IKGF	
O=C1C[C@](c2c[nH]c3ccccc23)([C@H](Cl)c2ccccc2)Oc2c1ccc1c2CCCC1	587497114	HDBMTDCZOFZTOV-IZLXSDGUSA-N	441.958	6.888	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(c2ccc(OCCCCl)cc2O)N1	587686601	VYBXYPNYZXZNCE-YUNKPMOVSA-N	442.756	5.099	50	1	IKGF	
N#C/C(=C\c1cccs1)c1nc(-c2c(-c3ccc(F)cc3)[nH]c3ccccc23)cs1	587923581	XXUWUXAOEPCCJI-FOWTUZBSSA-N	427.529	7.223	50	1	IKGF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]2(CCCCCCCl)c1ccc(F)c(Cl)c1	963095945	DJZWQXWJCFEVSN-RDPSFJRHSA-N	438.389	7.072	50	1	IKGF	
CC(C)CCC[C@H](C)[C@@H]1CCC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3	2356518578	VJYHZFNCMYTSNE-AAOBSTQFSA-N	430.673	6.842	50	1	IKGF	
CC(C=O)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)C(=O)O	2356613323	HJBGYTGFYJLBGT-UHFFFAOYSA-N	444.615	7.729	50	1	IKGF	
CC(C)c1ccc2c(c1)C(=O)C[C@H]1[C@]2(C)CCC[C@@]1(C)C(=O)Oc1ccc([N+](=O)[O-])cc1	2356847355	TWXPOARCCJUPIC-SKBVVQJISA-N	435.520	5.974	50	1	IKGF	
Cc1ccc(C(C)C)c(OCC(=O)NN/C=C2\SC(=Nc3ccccc3)N=C2Cl)c1	263591611	XEOMEHRINNDNSF-JKJUGIAJSA-N	442.972	5.031	50	3	IKGF	
Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc3scnc3c2)c2nc[nH]c2n1	95921079	FZDPEDQCVGYRLP-ONEGZZNKSA-N	438.520	5.603	50	1	IKGF	in-vitro
O=C1c2ccccc2-c2cc(-c3cccc(S(F)(F)(F)(F)F)c3)nc3ccc(O)c1c23	586987364	DTNRTNGWXBJHRO-UHFFFAOYSA-N	449.400	7.476	50	1	IKGF	
CCCCCC[C@@]1(CBr)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587324112	VZJSQUHRLJBYKC-UNMCSNQZSA-N	435.333	5.994	50	1	IKGF	
CC[C@H](CC[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)C(C)C	2356600119	ATCFNZAMMARYGL-IPQZABNJSA-N	444.700	7.088	50	1	IKGF	
CC(=CBr)C=C(Br)[C@@H](Cl)[C@](C)(Cl)C=CBr	2356816078	CXLCVILVDNAHJT-NXEZZACHSA-N	441.816	6.077	50	1	IKGF	
CSc1cccc(-n2c(C)cc([C@]3(CCl)CC(=O)c4cc(C)cc(N)c4O3)c2C)c1	587412070	XACXWGLFMIUQEA-XMMPIXPASA-N	440.996	5.806	50	1	IKGF	
Cc1cc(/C=C/C#N)cc(C)c1Oc1[nH]c(=Nc2ccc(C#N)c(F)c2)nc2sccc12	1857582157	KPVRJZZBKQIDOC-ONEGZZNKSA-N	441.491	5.814	50	1	IKGF	
C=C[C@](CC[C@H](C)[C@@H]1CCC2=C3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	2356450290	NQZFCGVSKVDIOM-VVYVFVJUSA-N	438.652	7.461	50	1	IKGF	
CC(C)(C)c1ccc([C@]2(CCCl)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1	587546200	UVYXNJCDZMXEBO-GJZUVCINSA-N	436.935	6.176	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)([C@@H](Cl)c2ccccc2)N1	587687804	IDOATHAXTDCGES-AIYSXCBHSA-N	444.775	6.346	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(-c2nc(CCl)cs2)cc1	587897731	RCGCPHQJNSCROH-UHFFFAOYSA-N	449.790	5.566	50	1	IKGF	
COc1cc(O)c(C(=O)CCc2ccccc2)c2c1[C@@H]1[C@H](C(C)C)CC[C@@](C)(OO)[C@@H]1O2	2356527259	AUAUCPYJLCFRST-DDUIFEFLSA-N	440.536	5.375	50	1	IKGF	
c1ccc(-c2c(SSc3[nH]c4ccccc4c3-c3ccccc3)[nH]c3ccccc23)cc1	13740081	OOMNEOSPLONJPF-UHFFFAOYSA-N	448.616	8.783	50	1	IKGF	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C=O)C(C)(C)C[C@@H](O)C1	34526678	AVPAEFHIEZLSLZ-KQGIJFHPSA-N	432.648	7.693	50	1	IKGF	biogenic,in-vitro
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)C[C@@H]4O)CCC[C@]12C	43322981	JHRNDQFGELFISF-BFBUZIBOSA-N	432.645	5.734	50	1	IKGF	
CCc1ccc(CC)c([C@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587325236	CZDQIGIWRDKPGI-RSXGOPAZSA-N	438.926	6.149	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2cccs2)([C@@H](C)Br)N1	587847603	LRWXOLVITAKYBO-XIZWVBILSA-N	433.184	5.211	50	1	IKGF	
C=C(C)[C@H](CCC(C)=CCc1c(OC)ccc(C(=O)C=Cc2ccc(O)cc2)c1O)OO	2356459619	SOKWXXDRCDOQDT-DEOSSOPVSA-N	438.520	5.706	50	1	IKGF	
N#CSc1cnn2c(NCc3ccncc3)cc(-c3cccc(Cl)c3Cl)nc12	33295963	AHPKUZJCNHGFQA-UHFFFAOYSA-N	427.320	5.283	50	1	IKGF	in-vivo
C[C@H](c1ccc(CBr)cc1)c1nc2c(Br)cnc(Cl)c2[nH]1	586974652	YCHZKEQULXZGFE-MRVPVSSYSA-N	429.543	5.421	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1ccc3c(c1)Cc1ccccc1-3)O2	587373206	LUNQDPWOXFRBTA-DEOSSOPVSA-N	434.333	5.404	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(c2cccs2)[C@H]1c1ccc(F)cc1	587377251	RCCZUYDOCRANFQ-AZUAARDMSA-N	433.298	5.242	50	1	IKGF	
COc1cccc2cc3c(nc12)[C@](CCCCCCl)(c1ccccc1Cl)NCC3	963056729	LZPZWVJKILXCFA-DEOSSOPVSA-N	429.391	6.085	50	1	IKGF	
CC(=O)O[C@H]1C[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]2(C)[C@@H]2CC=C(C=O)[C@@H](C=O)[C@@]12C	14508371	ADWFEADZGIHPDE-XPLKLAHXSA-N	428.613	5.537	50	1	IKGF	
C=C(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C)OO	44431551	ONIMZWICGJPVTQ-WVOQUPKLSA-N	428.613	6.164	50	1	IKGF	
O=C(Nc1ccc(Cl)c(N=C=S)c1)c1cc(Br)c2ccccc2c1O	169323634	GKVUKJFAMGMVBA-UHFFFAOYSA-N	433.714	5.948	50	1	IKGF	
CC(=O)O[C@@H]1C[C@H]2[C@](C)(CC[C@@H]3C(C)(C)CCC[C@]32C)[C@H]2CC=C(C=O)[C@H](C=O)[C@@]12C	238757234	ADWFEADZGIHPDE-PYIYQUFBSA-N	428.613	5.537	50	1	IKGF	
CCCS(=O)(=O)N1CCC(c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)CC1	586951975	FKPUVQISIFKIOV-UHFFFAOYSA-N	433.468	5.140	50	1	IKGF	
Cc1c(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cnn1-c1ccc(Cl)cc1	587075059	AKPQFIYPTMCYSE-UHFFFAOYSA-N	434.821	7.035	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1ccc(S(F)(F)(F)(F)F)cc1	587573183	YHNKRWQHVWHXID-PXNSSMCTSA-N	444.377	6.753	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CBr)(CCC2CCCC2)N1	587673242	LROCBRUZLQWOKS-XIKOKIGWSA-N	433.203	5.683	50	1	IKGF	
Cc1ccc(C2=C(C#N)C(=O)N[C@@](c3cccc(Br)c3)(C(F)(F)F)C2)cc1	1772617707	IMZGCTHWVQOUAR-IBGZPJMESA-N	435.243	5.012	50	1	IKGF	
C=C(C)[C@@H](CC)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](OO)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356791654	IVFIIMONFJXEHP-JOCLQLPASA-N	444.700	7.413	50	1	IKGF	
CCCCC/C=C\C/C=C\C/C=C\C[C@H](I)[C@@H]1CCCC(=O)O1	14724150	FCRONHVVGUHKJB-ZCASZMAYSA-N	430.370	6.305	50	1	IKGF	
CC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)C[C@H]1I	40467008	UWCMEEKGYROZRX-QGZVFWFLSA-N	440.284	5.453	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(N3CCCC3)cc1)CC2=O	587455838	GUYZMFCPWYQMFY-HSZRJFAPSA-N	444.369	5.201	50	1	IKGF	
Cc1cc([C@]2(CCl)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(C)n1C(C)C	587546548	WPJHIKKOUMPELE-URXFXBBRSA-N	425.912	5.487	50	1	IKGF	
Cc1cc(-c2csc(/C(C#N)=C/C=C\c3ccccc3)n2)c(C)n1-c1ccccc1F	587921861	CXXLEEPSSCIUGM-KZWKCKMASA-N	425.532	6.977	50	1	IKGF	
Cc1cc([C@@]2(CCl)NCCc3cccc(-c4ccccc4)c32)c(C)cc1Br	962659206	BENKLSUNMSVRQH-XMMPIXPASA-N	440.812	6.361	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CCCCl)(c2cc(F)ccc2O)N1	587728872	FZDZKHKERAUOSA-WYRIXSBYSA-N	430.720	5.230	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587539409	WFSADRWFHXWWCW-DVXDUOKCSA-N	425.278	5.033	50	1	IKGF	
N#C[C@H](c1ccccc1)N1CCc2ccccc2[C@]1(CCl)c1cc(Cl)sc1Cl	963192154	QGVZJJRYIZPSKQ-DENIHFKCSA-N	447.818	6.660	50	1	IKGF	
C[C@H](Cl)[C@H](Cl)[C@H](O)[C@H](Cl)[C@H](Cl)[C@H](Cl)CCCCCCC=CCl	2356434553	VQLAUCXPJDIMTF-QAIIKZMUSA-N	433.074	6.497	50	1	IKGF	
C[C@H](CC=CC(C)(C)OO)[C@@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@@]21C	2356635527	AYMGCCLETSIKFO-QNMOGSIXSA-N	442.684	7.167	50	1	IKGF	
CC(C)c1ccc(-c2cc(NC(=O)C(Cl)Cl)cc(-c3ccc(C(C)C)cc3)c2)cc1	95563495	JCLZEOBNPHRPFI-UHFFFAOYSA-N	440.414	8.010	50	1	IKGF	
C[C@H](Br)[C@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587567431	AMFQTNVJPPNPJA-MCVWCKRISA-N	443.268	5.172	50	1	IKGF	
CCc1cccc2c([C@]3(CCl)N[C@H](C)Cc4ccc(F)c(Br)c43)c[nH]c12	587686781	XLDLKDGBMJBXGF-GTJPDFRWSA-N	435.768	5.649	50	1	IKGF	
CC=CC=CCCCCCCCCCCCCC[C@@]1(OC)C=C[C@@H](CC(=O)OC)OO1	2356486954	JYPVJTWYQWZBBU-AHWVRZQESA-N	436.633	6.982	50	1	IKGF	
CCc1c(C(=O)CCl)[nH]c(C)c1-c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586985468	HWVCGUKODUUUGG-UHFFFAOYSA-N	430.891	5.439	50	1	IKGF	
O=C1C[C@](CBr)(c2cc(-c3ccccc3)no2)Oc2c1ccc1c2CCCC1	587497378	CEYJCVZZDJLUPR-QHCPKHFHSA-N	438.321	5.476	50	1	IKGF	
Cc1cc([C@]2(CCl)N[C@@H](C)Cc3cc(Br)c(F)cc32)c(C)n1C1CC1	587688031	JLPDSOLJAFCKGX-YBTHPKLGSA-N	425.773	5.358	50	1	IKGF	
C=C(C)[C@H](CCC(C)=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3C2)O1)OO	2356795892	MPMJBADVWCXEMI-HXULMVDKSA-N	428.569	5.095	50	1	IKGF	
C[C@@H]1O[C@H](C=C=CBr)/C=C/[C@H](Cl)CC2=CC[C@H](Br)[C@]1(C)O2	238732859	XPMLCFUIUABHBX-WXVKYBIVSA-N	438.587	5.218	50	1	IKGF	
COCCOc1ccc(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc1[N+](=O)[O-]	587266400	VUOHZMOUWYWZNH-UHFFFAOYSA-N	439.362	5.821	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@H](c1coc3c(CCl)cc(Cl)cc3c1=O)CC2=O	587461950	VGLGRXQJOYXVPU-LJQANCHMSA-N	433.287	5.550	50	1	IKGF	
O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)cc(Br)c2O[C@H]1C(F)(F)F	1772584401	KTDHBIYFIPOXLO-SECBINFHSA-N	449.113	5.898	50	1	IKGF	
O=C(Nc1ccc(OC(F)(F)F)cc1)c1sccc1NCc1cccc(N=C=S)c1	73169063	IBNXJNQSEPMYAO-UHFFFAOYSA-N	449.479	6.245	50	1	IKGF	
COc1ccc([C@@]2([C@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1OC	587499801	PFUZHNSPACVIDI-PSLXWICFSA-N	445.353	5.227	50	1	IKGF	
Cc1ccc([C@@]2(CBr)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1	587674296	VXDBTWCSJFQYNK-KZULUSFZSA-N	427.155	5.069	50	1	IKGF	
CCOc1ccc([C@]2([C@@H](C)Cl)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1	587689718	VGJFSZMLJWPGFR-IZDJOXEWSA-N	426.757	5.392	50	1	IKGF	
Cc1cc(O)cc(O)c1C(=O)OCCCCCCCCCCCCCCBr	1857651990	USXIWLJRXHOVJJ-UHFFFAOYSA-N	443.422	6.639	50	1	IKGF	
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)[C@H]2c2ccccc2)C1=O	1857770736	PIIVVTRBTKDCRV-OAQYLSRUSA-N	448.563	5.633	50	1	IKGF	
CN(C)c1cc[n+](/C(C=C(C#N)C#N)=C(\O)N2c3ccccc3Sc3ccccc32)cc1	205731942	HQCNWRHVWCQLLQ-LVWGJNHUSA-O	438.536	5.001	50	1	IKGF	
Cc1ccc(C)c2[nH]c(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)nc12	587056750	RDGIMDSNDFDACH-WOJGMQOQSA-N	435.358	6.958	50	1	IKGF	
O=C1C[C@](CBr)(c2cc(F)c(F)c(F)c2)Oc2c1ccc1c2CCCC1	587509350	ZBPJYXVBYWNWNS-FQEVSTJZSA-N	425.244	5.238	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccc(F)cc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587567434	AMFQTNVJPPNPJA-VCHGGQOGSA-N	443.268	5.172	50	1	IKGF	
CC(C=O)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@]35CC[C@]12C	2356555463	WQGJXPXTLGQILL-LIIHPMGPSA-N	440.712	7.348	50	1	IKGF	
O=C1[C@@H](Cl)[C@@H](c2cc(/N=N/c3ccc([N+](=O)[O-])cc3)ccc2O)N1c1ccc(F)cc1	96904009	AIJIDDDBVXGUFC-QQIVJABXSA-N	440.818	5.550	50	1	IKGF	
C[C@H](Br)[C@@]1(c2ccccc2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587321302	IRTIUDKWAYYODK-RUGFAHKUSA-N	441.296	5.569	50	1	IKGF	
CC(=O)N[C@H](C)CCc1ccc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587497642	JNNOSVNLKOVMIC-QUGAMOGWSA-N	439.983	5.122	50	1	IKGF	
COc1ccc([C@]2(CCl)c3ccccc3CCN2[C@@H](C#N)c2ccccc2)cc1Cl	963197296	ZDALOPFMOMHHGC-UKILVPOCSA-N	437.370	5.954	50	1	IKGF	
Cc1cc(-c2nc(-c3ccccc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CCC3)ccn1	1911585811	SULRFWSPUNFDAD-GSDGAUQMSA-N	434.543	5.393	50	1	IKGF	
CC1(C)CC(=C[C@@H]2CC[C@]3(C)[C@H](Br)CC[C@](C)(O)[C@H]23)CC[C@@H]1Br	2356397160	IPTFWOYTNXBMID-HOQSQFABSA-N	448.283	6.227	50	1	IKGF	
C=C(C)[C@@H]1CC[C@]2(OO)CC[C@]3(C)[C@H](CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12	2356495805	FVDRNFUZMPYFPK-XRBFOHMBSA-N	444.700	7.247	50	1	IKGF	
O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(CSc2nc3ccccc3s2)cc1	15354213	PPDXEVNZBJKUDA-VULFUBBASA-N	442.569	5.834	50	1	IKGF	
COC(=O)C[C@]1(O)OO[C@@](C)(C[C@H](C)CCCCCC/C=C\c2ccccc2)C[C@H]1C	238731456	ALSTZYUHBBCSGR-LEWKDYOSSA-N	432.601	6.065	50	1	IKGF	
FS(F)(F)(F)(F)c1cc(Br)c2[nH]c(/C=C\CBr)nc2c1	586972921	CTWHRHXIRVWEDF-UPHRSURJSA-N	442.045	6.391	50	1	IKGF	
Cc1ccc(-n2c(C)cc([C@]3(CCl)CC(=O)c4ccc5c(c4O3)CCCC5)c2C)cc1C	587497216	HRYSJCCIIVAUGF-MUUNZHRXSA-N	448.006	6.689	50	1	IKGF	
CCCCCCc1ccc([C@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499472	TYEWLZQULLVJEC-UZTOHYMASA-N	425.012	7.176	50	1	IKGF	
CC[C@H](Br)[C@]1(C(F)(F)F)N[C@@H](C)Cc2cc(Br)c(F)cc21	587705503	MVFWCZODRBNBDE-WCDAPOTHSA-N	433.081	5.054	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N=C=S)cc1C(F)(F)F	587892226	CBJNQAOBLDSXAB-UHFFFAOYSA-N	443.277	5.457	50	1	IKGF	
CC(C)=CC[C@@]12C[C@H]3C(C)(C)[C@@H](C(C)(C)OO)C[C@]3(C1=O)C(O)=C(C(=O)CC(C)C)C2=O	1642676461	GOGMYHGTRMFCPF-NKSQBKDSSA-N	446.584	5.229	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)C2=C(C=O)C=C2CC(C)(C)C[C@@H]23)c(C)c1Cl	2356865340	WBKZHHYDPDOCBB-MBSHLRGSSA-N	430.928	5.170	50	1	IKGF	
CC(C)C1=CC2=CC[C@@H]3[C@](C)(C(=O)Oc4ccc([N+](=O)[O-])cc4)CCC[C@]3(C)[C@@H]2C[C@H]1O	2356867976	DBTJWVCUUAUKAQ-PNZHNUMHSA-N	439.552	5.606	50	1	IKGF	
CSc1ccc(/C=N/NC(=O)/C(=C/c2cnn(-c3ccccc3)c2)c2ccccc2)cc1	40394487	XWVVXBPZKABHIO-JAMVSGQDSA-N	438.556	5.285	50	1	IKGF	
C/C(C=O)=C\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C=O	87527953	OBHXTIIHLYSQRY-RAGRHNDSSA-N	428.616	7.843	50	1	IKGF	in-vitro
Cc1cc(C)c([C@]2([C@@H](C)Cl)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cc1C	587322667	HYDWGWRSKLAIHU-JWFGRAFASA-N	438.926	6.338	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CBr)(c1ccc(OC(C)C)cc1)CC2=O	587457069	VJQXVLRDQFRCFH-JOCHJYFZSA-N	433.342	5.388	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(c2ccc(OCCCCl)cc2O)N1	587686576	VWNZRFGCTZROMS-MPBGBICISA-N	442.756	5.099	50	1	IKGF	
Cc1[nH]c2ccccc2c1[C@]1([C@@H](C)Cl)N[C@H](C)Cc2ccc(F)c(Br)c21	587689474	SURIROHZCAVTGQ-FTFVXWMISA-N	435.768	5.783	50	1	IKGF	
CCOc1ccc(-c2cc(NC(=O)C(Cl)Cl)cc(-c3ccc(OCC)cc3)c2)cc1	95563093	WZZKMCGDUAHHPF-UHFFFAOYSA-N	444.358	6.560	50	1	IKGF	
CCCCOP(=O)(OCCCC)[C@H]1C(C#N)=C(N)Oc2ccc(Br)cc21	103249366	OVSKGBJSYWPWOQ-QGZVFWFLSA-N	443.278	5.403	50	1	IKGF	
CC(C)[C@@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@H](O)CC[C@]12C)OO3	255274308	VXOZCESVZIRHCJ-RZZYYLKVSA-N	428.657	6.474	50	1	IKGF	
N#C/C(=C\c1cn(Cc2ccc(Cl)cc2)c2ccccc12)C(=O)c1c[nH]c2ccccc12	299820223	CRRKJYOSMXKORL-CPNJWEJPSA-N	435.914	6.614	50	1	IKGF	
Cc1cc(/C=C(/C#N)c2nc3ccc(C#N)cc3[nH]2)c(C)n1-c1cccc(Cl)c1Cl	587054644	HJMGLCKZRBUUBQ-YVLHZVERSA-N	432.314	6.213	50	1	IKGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)cc1	587187097	BWOSZFBYUZMBMB-SFQUDFHCSA-N	448.935	5.390	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(CCl)c1c[nH]c2nccc(Cl)c12	587544583	OMYJPNGSAVLWFL-AVRDEDQJSA-N	441.270	5.018	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)c(CBr)c2)N1	587722265	XUJQHRVHHOZFBR-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@H](c2ccc(F)cc2CBr)N1	587731776	ZWHHCIXFKGMRCM-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
COc1ccc(Cl)c2c1CCN[C@@H]2c1ccc(N(CCCl)CCCl)cc1C	963268906	ARPYIYMMJLCCRF-OAQYLSRUSA-N	427.803	5.176	50	1	IKGF	
ClC1CCN(c2ccnc(Nc3ccc(OCCCC4CCCCC4)cc3)n2)CC1	1857558558	GFLSZEKMXGLTPH-UHFFFAOYSA-N	429.008	6.167	50	1	IKGF	
CC(C=O)=CC=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3	2356722347	DXDOEZOHVKXIBO-IDUICLIYSA-N	436.680	7.642	50	1	IKGF	
CC1=C(c2nc(C3CCCCC3)cs2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	49783845	HODPUOQESAVNGP-OIAHOJHWSA-N	431.598	6.168	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](c2ccc(C(C)(C)C)cc2)([C@@H](C)Cl)N1	587685666	APCDOXFXBCLNCK-SOHPYSCWSA-N	438.812	6.291	50	1	IKGF	
CCO/C(O)=C1\C(C[S@](=O)c2ccccc2)=NC(C)=C(C#N)[C@@H]1c1ccccc1Cl	40447699	DBYHRSWKYKQMSB-ONKYSXROSA-N	440.952	5.290	50	1	IKGF	
Cl[C@@H](Cn1ncc2c(Nc3ccccc3)ncnc21)c1ccc(Br)cc1	96272513	FCRZBVJEMPDRTR-KRWDZBQOSA-N	428.721	5.313	50	1	IKGF	
COCCOCO[C@H](CCCCO)c1cc(C)c(O[Si](C)(C)C(C)(C)C)c(C)c1	195478772	ZKFUWBVSEYSRCR-OAQYLSRUSA-N	426.670	5.528	50	1	IKGF	
COc1cc(O)c(C(=O)O[C@@H]2C[C@]3(C)C2=C(C=O)C[C@@H]2CC(C)(C)C[C@H]23)c(C)c1Cl	257439325	HTYGPZSURXEEQG-VAABHJITSA-N	432.944	5.250	50	1	IKGF	endogenous,in-man
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1C(F)(F)F)([C@H](C)Br)O2	587380131	BBFWXDSSJSLFKC-BBATYDOGSA-N	428.248	5.240	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](C)(c1oc3ccccc3c1NC(=O)[C@H](C)Cl)CC2=O	587457959	FAFISOCZCRHWET-RZFZLAGVSA-N	441.911	5.537	50	1	IKGF	
Cc1[nH]c(C(=O)[C@H](C)Cl)c(C)c1[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587545385	RDMOFPTUKBWSLY-XMFXQIMHSA-N	439.895	5.024	50	1	IKGF	
CCOc1ccc([C@]2([C@@H](C)Cl)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587686726	DMJDCAHTWBDAHS-RDXCRGQUSA-N	426.757	5.392	50	1	IKGF	
C[C@]1(c2ccc(O)c(CCl)c2)NCC2(CCOCC2)c2cccc(C(F)(F)F)c21	962950403	GMRRBQQUXVGHGL-HXUWFJFHSA-N	425.878	5.065	50	1	IKGF	
O=C(N/N=C/c1c(-c2cc3ccccc3oc2=O)[nH]c2ccccc12)c1ccccc1Cl	1772603649	FGLQZMGIVFYWCZ-MZJWZYIUSA-N	441.874	5.359	50	1	IKGF	
CCO/C(O)=C1\C(C[S@@](=O)c2ccccc2)=NC(C)=C(C#N)[C@@H]1c1ccccc1Cl	40447697	DBYHRSWKYKQMSB-WOJCCMQZSA-N	440.952	5.290	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(F)cc1CBr	587570301	VEGWZYCNIGYMNB-GHTZIAJQSA-N	429.241	5.129	50	1	IKGF	
Cn1cccc1CN1CCc2sccc2[C@]1(CCCCCCl)c1cccc(Cl)c1	962374143	NWXUOPFFWAGTQZ-DEOSSOPVSA-N	447.475	6.841	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=CC(=O)[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@@]21C)OO5	2356442270	VXKGRYVCJKAYFC-KOSIESHPSA-N	442.640	5.797	50	1	IKGF	
C[C@H](C(=O)CC[C@@H](C)CCl)[C@@H]1C(=O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356760073	BVOGBHPKEJQUOQ-OKXBWPKUSA-N	449.075	5.966	50	1	IKGF	
C[C@@H]1CC[C@@H]2[C@@H](C)[C@@H](OCC3C4CC5CC(C4)CC3C5)O[C@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4	100863073	VRRNVNONUMWOLO-WSLOOVHJSA-N	432.601	5.283	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@](CBr)(C2CCCCC2)[C@@H]1c1ccc(F)cc1	587324169	WUJBYRGJDRPKRP-IFMALSPDSA-N	433.317	5.604	50	1	IKGF	
COc1cccc(-c2cc(-c3csc(C(=O)CCl)c3)nc3c2oc2ccccc23)c1	587364705	GSSUCPQZMXHEQD-UHFFFAOYSA-N	433.916	6.807	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]1(CCl)CC12CC3CC(CC(C3)C1)C2	587542344	GPYGTIXLLYIRSD-ZNEPBNEGSA-N	438.951	5.938	50	1	IKGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(OCc4ccccc4)c(Br)cc3[nH]2)cc1	587187832	LJQVGJHCAADLSD-YBFXNURJSA-N	444.332	6.277	50	1	IKGF	
CC(C)[C@H](c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1)N(C)C(=O)OC(C)(C)C	587197801	OREJFOHNYPXGAA-CQSZACIVSA-N	429.455	6.784	50	1	IKGF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]1(CBr)c1ccc(Cl)cc1	587537901	LNEDTSZOQBHEHN-NQIIRXRSSA-N	445.696	5.298	50	1	IKGF	
COc1ccc2c([C@]3(CCl)N[C@H](C)Cc4cc(Br)c(F)cc43)c[nH]c2c1	587685657	RFPOHZZDCANGHF-BIBXISHDSA-N	437.740	5.095	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](c2ccccc2)(c2ccc(N=C=O)cc2)N1	587742889	UWCGLAAPIVETBN-CMJOXMDJSA-N	437.312	5.382	50	1	IKGF	
CC1(C)Oc2cc(C3(CCCCCBr)CCC3)cc(O)c2[C@@H]2CC(=O)CC[C@H]21	64526912	HSPRBOLWMKWUJJ-RTBURBONSA-N	449.429	6.393	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CCCCl)(c2ccc(Cl)s2)N1	587849266	RTZHTHSJUOHCIS-BMLIUANNSA-N	437.205	6.100	50	1	IKGF	
CC(C=O)=CCC[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C	2356389549	ZDQRDEJLQISWGS-FTJHIESOSA-N	438.696	7.722	50	1	IKGF	
C[C@@H](C[C@@H](c1nccs1)[C@@H](C)C(=O)C[C@@H](C)C(Cl)Cl)C(Cl)(Cl)Cl	2356838663	MBWGOYRKXGFVAL-LMLFDSFASA-N	439.663	6.658	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CBr)(c1ccc(Cl)c(Cl)c1)CC2=O	587456440	OULBWSDKWPPWCC-IBGZPJMESA-N	444.152	5.907	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(N1)[C@@H](Br)[C@H]1CC[C@@]2(C)C1(C)C	587686666	XBYHUOKKJXHBKR-WBXKNRTHSA-N	445.214	5.537	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(F)c(CBr)c2)N1	587713742	CXPILKALXKDITF-VVVCHXIZSA-N	431.118	5.246	50	1	IKGF	
CC1=C(C#N)[C@@H](c2ccc(F)cc2)C2=C(CC(C)(C)C[C@]23NCCc2ccc(F)c(C)c23)N1	962141964	CLMRKTHHNNBDOO-UFHPHHKVSA-N	445.557	5.873	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/[C@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@@]21C	43323403	UDKXRKKPBOEFRD-WAEAIGQRSA-N	432.645	5.878	50	1	IKGF	
Cc1ccc(-c2nc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)c(C)s2)cc1	587013585	RUVPSZGSPIACSO-UHFFFAOYSA-N	431.455	7.628	50	1	IKGF	
O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2ccccc2S(F)(F)(F)(F)F)N1	962980479	UWATZNYRZAIOSB-XHDPSFHLSA-N	449.775	5.964	50	1	IKGF	
CCCCCCCCCCCC1=C(O)C(=O)C2=C(OC(N)=C(C#N)[C@@H]2C(C)(C)C)C1=O	1857766382	OJWHDXHQJFGXGK-IBGZPJMESA-N	428.573	5.512	50	1	IKGF	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](OC(=O)C5CCCC5)CC[C@@]43C)[C@@H]1CC(C=O)=C2Cl	299835184	KTSVZJASDMKMQE-RACKXPAOSA-N	431.016	6.353	50	1	IKGF	
O=C1C[C@@](CBr)(c2ccc3sccc3c2)Oc2c1ccc1c2CCCC1	587535964	QLODVDGMSWTINP-JOCHJYFZSA-N	427.363	6.036	50	1	IKGF	
CC[C@H](Br)[C@@]1(C(F)(F)F)N[C@H](C)Cc2ccc(F)c(Br)c21	587704267	IDVWOGDZXHZEHV-LIEFSGRHSA-N	433.081	5.054	50	1	IKGF	
Cc1ccc([C@@]2(CCCCCl)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1	962705296	VROPNRGWEQMAOI-PZJWPPBQSA-N	443.868	5.405	50	1	IKGF	
CC(C)(C)[Si](C)(C)OCc1cc2ncc([C@H]3NCCc4cc(Cl)ccc43)cc2o1	963390408	JCBQLCJIIOCCAV-JOCHJYFZSA-N	429.036	6.238	50	1	IKGF	
CC(C)(O)c1ccc2c(c1)CC[C@@H]1[C@@](C)(C(=O)Oc3ccc([N+](=O)[O-])cc3)CCC[C@]21C	2356846546	ADBZVPIMPOFRAY-DFCKQENNSA-N	437.536	5.438	50	1	IKGF	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587232524	YLLRZSRBMDNWSY-CHWSQXEVSA-N	427.439	5.257	50	1	IKGF	
COc1ccc([C@@]2([C@@H](C)Br)CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587499367	MLBSNTUWZKGUPJ-DMZKTXOQSA-N	449.772	5.872	50	1	IKGF	
C=CCc1cccc2nc(/C(C#N)=C/c3cc(C)n(-c4cccc(Cl)c4Cl)c3C)[nH]c12	587053761	ABHFGPLUFYWYRG-CPNJWEJPSA-N	447.369	7.070	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCCl)(c1ccc(Br)cc1N)CC2=O	587457500	JDKCLKPZRFHGHX-HXUWFJFHSA-N	438.749	5.179	50	1	IKGF	
Cc1cccc2[nH]cc([C@]3(CCl)Oc4cc(O)ccc4C(=O)[C@H]3c3ccc(F)cc3)c12	587329575	YNDSBNRAUDRDFG-NOZRDPDXSA-N	435.882	5.814	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)n(-c3ccc4c(c3)CCC4)c1C)O2	587374201	VDLWHEMLDVKLFS-AREMUKBSSA-N	434.967	5.573	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](c1ccc(Cl)cc1)([C@H](Br)CC)CC2=O	587454131	UZEFGDUHJHHADT-TZIWHRDSSA-N	437.761	6.032	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(CC23CC4CC(CC(C4)C2)C3)N1	587689935	XVGILJFBPSNYCV-OXLVUPRKSA-N	440.828	6.163	50	1	IKGF	
Cc1cc(C)c([C@]2([C@H](C)Cl)c3ccccc3C[C@H]3CN(c4ccccc4)CCN32)cc1C	962640613	MEGYAJUHQSWCAP-FSEMWLHASA-N	445.050	6.230	50	1	IKGF	
C[C@@H](CCCCCCCCc1ccccc1)C[C@@H](C)C[C@]1(C)C[C@](C)(CC(=O)O)OO1	49872093	BXUWJKHPMWARGU-VBWPBTNGSA-N	432.645	7.356	50	1	IKGF	
COc1ccc(Cn2cc(/C=N\NC(=O)c3c[nH]c4ccccc34)c3ccc(F)cc32)cc1	82157740	YHHIXZANBNHJPB-DBFSUHOCSA-N	440.478	5.083	50	1	IKGF	
O=C(O)/C=C/c1ccc(/C(=C(/CCCl)c2ccccc2)c2ccc3[nH]ncc3c2)cc1	114545390	VICKXNPAPNGWTI-LDPXRHKHSA-N	428.919	6.249	50	1	IKGF	
CC(C)[C@]1(Cl)CC[C@@H]2[C@]3(C)CCC[C@](C)(C(=O)O)[C@@H]3C[C@H](Cl)[C@@]2(Cl)[C@@H]1Cl	254129099	CUPOGARAUNRNNM-YXTIEOHUSA-N	444.270	6.523	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CCl)(c2ccc3c(c2)CCCC3)[C@@H]1c1ccc(F)cc1	587324833	AHUITTUTPSEMJK-RSXGOPAZSA-N	436.910	5.903	50	1	IKGF	
Cc1cc([C@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)n1C[C@H]1CCCO1	587499909	WNHVZUSGDRVQGY-KBMIEXCESA-N	427.972	5.262	50	1	IKGF	
CCOC(=O)[C@H](c1nc(C)cs1)[C@@]1([C@@H](C)Cl)CC(=O)c2ccc3c(c2O1)CCCC3	587536127	RRIMHFDTTGWLJA-OTURYTIQSA-N	447.984	5.009	50	1	IKGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CBr)([C@H]2Cc3ccccc32)N1	587674323	WALJHDPGXIJTHV-KOXAJKMWSA-N	439.166	5.053	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2c[nH]c3nccc(Cl)c23)N1	587684467	KOLHEXZTQHELHI-NIVTXAMTSA-N	443.147	5.135	50	1	IKGF	
N#C/C(=C\c1coc(-c2cc(Cl)ccc2Cl)c1)C(=O)Nc1cccc2ncccc12	1911571327	IVECIQOGZAMPGO-OQLLNIDSSA-N	434.282	6.347	50	1	IKGF	
CC(=C[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]23C=C[C@@]2(C[C@@H](O)CC[C@]12C)OO3)[C@@H](C)C(C)C	2356575788	BEFYGZGLHDYVIF-QEDQHELTSA-N	442.684	6.864	50	1	IKGF	
CSc1sc(C)cc1[C@@H]1C(C#N)=C(N)N(c2ccc(F)cc2)C2=C1C(=O)CCC2	2480041	GDCJOMYHSZAQRM-LJQANCHMSA-N	425.554	5.222	50	1	IKGF	
COc1cc(-c2cc(=O)c3ccc(O)c(O)c3o2)cc(OC)c1O[Si](C)(C)C(C)(C)C	195121382	IXDNLDOQQSZXAR-UHFFFAOYSA-N	444.556	5.272	50	1	IKGF	
CC(=O)O[C@@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(\C)C/C=C\C(C)C)O3)O[C@@H]2C=C1C	238788688	FCLKORKHENJDLC-IWKVDXAFSA-N	440.580	5.389	50	1	IKGF	
CCc1ccc(-c2nc(-c3nc4ccc(S(F)(F)(F)(F)F)cc4[nH]3)cs2)cc1	587016246	SQONBEJMSHVDFI-UHFFFAOYSA-N	431.455	7.573	50	1	IKGF	
Cc1ccc(-c2nc3cc(S(F)(F)(F)(F)F)cc(Br)c3[nH]2)c(F)c1	587146372	JWGWOBZPSVHMPE-UHFFFAOYSA-N	431.199	7.097	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1	587338123	SYPWHMMWMYKGLS-IRLDBZIGSA-N	445.259	5.320	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(Cc4cccs4)c1C)[C@@H](C2)C3=O	587452101	QIQVDXYIFROLAY-WMZHIEFXSA-N	427.953	5.105	50	1	IKGF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(c1ccc(C(C)(C)C)cc1)[C@H](C)Br	963603284	CDNJOHWZLDKFPD-CCHLGUQTSA-N	446.429	5.563	50	1	IKGF	
C=C[C@@](CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C)(OO)C(C)C	2356320288	SPPPRPSXBJKHQM-OPZYIBQDSA-N	428.701	8.442	50	1	IKGF	
CCCCCCC=CC(=O)CCSSCCC(=O)C[C@@H](CCCCCC)SC	2356806884	VZTYCWVDBHNTNB-HSZRJFAPSA-N	446.788	7.905	50	1	IKGF	
CC(=O)O[C@H]1C[C@@H]2C(C=O)=C[C@]3(C=C(C)C[C@@H](/C=C(\C)C/C=C/C(C)C)O3)O[C@@H]2C=C1C	238789860	FCLKORKHENJDLC-CQPCYSHCSA-N	440.580	5.389	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@]2(CCCCCCCCCC[C@@H]2Cl)[C@H]1c1ccc(F)cc1	587326402	BQFHZGVTKBQOHR-GNKBHMEESA-N	444.974	7.151	50	1	IKGF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(CCl)cc1C(F)(F)F	587892889	OQZRLWLMPJFTKO-UHFFFAOYSA-N	434.672	5.461	50	1	IKGF	
C[C@H](Br)[C@]1(c2cccs2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587610661	GMHMDZOTTXTRLV-CYFODOTGSA-N	431.307	5.094	50	1	IKGF	
C=CCCCCCCCC[C@H]1C[C@H](C[C@H](CO[Si](C)(C)C)O[Si](C)(C)C)C(=O)O1	685935584	PBTWULIMTCPHSZ-BHIFYINESA-N	442.789	6.687	50	1	IKGF	biogenic,in-vitro
C[C@@H]1[C@@H](O)CC[C@@]2(C)C3=C(CC[C@@H]12)[C@@]1(C)CC[C@@H]([C@H](C)CC=CC(C)(C)OO)[C@@]1(C)CC3	2356630049	ZZPZKMYPOIZSRW-WGJSMJLCSA-N	444.700	7.557	50	1	IKGF	
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2/C(=C/[C@@H]3OOCC4=C3C[C@@H](O)CC4)CCC[C@]21C	194884547	UDKXRKKPBOEFRD-GXDZFOFYSA-N	432.645	5.878	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CBr)(c1cccc(SC(F)(F)F)c1)O2	587382193	JZVSNZACGZFKDL-KRWDZBQOSA-N	446.288	5.445	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](C)([C@@H](Br)Cc1c(F)cccc1F)CC2=O	587465603	IZYRLPDQWWKQAP-FPOVZHCZSA-N	439.296	5.353	50	1	IKGF	
Cc1ccc([C@]2([C@@H](C)Br)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1	587670491	KZFITHFZIBUHNI-QUJCMNEKSA-N	441.182	5.458	50	1	IKGF	
C=C(C)[C@]1([C@@H](C)O[Si](C)(C)C(C)(C)C)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963196588	QPJDCZYLXVTROA-QIDLSXJSSA-N	446.711	6.991	50	1	IKGF	
CCOC(=O)NN=C(C)C1=CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]12C	2356618848	LOLLQHCJUIEECY-HRQPTTGSSA-N	444.616	5.619	50	1	IKGF	
CC[C@H]1O[C@H]([C@H](O)C/C=C\C#C[Si](C)(C)C)CC=CC[C@H]1O[Si](C)(C)C(C)(C)C	195479621	AEAYTIFDAAZKPN-MZYXYOKVSA-N	436.785	6.079	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1ncc(Cl)cc1Br)CC2=O	587457579	KWYUNCUPUHRWBM-GOSISDBHSA-N	445.140	5.255	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12c1ccsc1CC[C@H]2Br	587616939	HOXYJJYPIUELSE-LQWHRVPQSA-N	443.318	5.021	50	1	IKGF	
Cc1ccc(C)c([C@@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)c1	587672083	CVGSYQAAUMDSQX-ORAYPTAESA-N	441.182	5.378	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CSC#N)(c2cccc(Cl)c2)N1	587845893	OSSRURIXTGNORM-BBATYDOGSA-N	425.754	5.234	50	1	IKGF	
CCCOSN(C(=O)c1ccc(CC)cc1)N(C(=O)c1cc(C)cc(C)c1)C(C)(C)C	103205211	DLRWHCZFNLIDTD-UHFFFAOYSA-N	442.625	6.154	50	1	IKGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cc(C)n(-c4ccc(F)cc4)c1C)[C@@H](C2)C3=O	587427431	HNBAXGVGWOYBSS-GBXCKJPGSA-N	425.887	5.124	50	1	IKGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CCl)(c2ccc(-c3ccccc3)cc2)N1	587685832	RRKRQSMFXWXAQW-NPMXOYFQSA-N	444.775	6.272	50	1	IKGF	
CC(C)[C@@H](C)C=C[C@H](C)[C@@H]1CC[C@@]23O[C@]24C=C[C@]25C[C@@H](O)CC[C@]2(C)[C@]4(CC[C@]13C)OO5	2356485770	SPQDOUZJNYLTPG-LBZXMYMZSA-N	442.640	5.749	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2C3=C[C@H](O)[C@@]45C[C@H](O)CC[C@@]4(C)[C@@]3(CC[C@@]21C)OO5	2356497037	XCRHWCBOUDKLGM-UDJQKCIPSA-N	444.656	5.589	50	1	IKGF	
CC1=C2[C@@H]3C=CC[C@H](C(C)C)[C@]3(CBr)CC[C@]2(C)[C@H](Br)CC1	85856856	CZKXKBOZYSPRSB-JEIKXUOUSA-N	430.268	6.890	50	1	IKGF	biogenic
CC(C)(C)c1ccc(-c2nc3ccc(O)c4c3c(c2CCCl)-c2ccccc2C4=O)cc1	586984812	BLARUBZCSGSYQC-UHFFFAOYSA-N	441.958	6.898	50	1	IKGF	
N#C/C(=C/c1ccccc1)c1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1	587187029	AVLUNFWOBVXVDL-WQRHYEAKSA-N	430.305	5.969	50	1	IKGF	
O=C1C[C@](CBr)(c2cc(Cl)cc(Cl)c2)Oc2c1ccc1c2CCCC1	587498082	FIWZYTYVMCBMAF-FQEVSTJZSA-N	440.164	6.128	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]1(c1ccc(Cl)cc1)C(Cl)Cl	587544876	PHXDXANZTOBBLN-LAUBAEHRSA-N	435.690	5.706	50	1	IKGF	
C[C@@](O)(CSc1ccc(F)cc1)C(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1	1857563717	DEAAPLWBDAOIPZ-MRXNPFEDSA-N	431.423	5.965	50	1	IKGF	
C=C[C@@](CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CC=C4CCCC[C@]4(C)[C@H]3CC[C@@]21C)(OO)C(C)C	2356320285	SPPPRPSXBJKHQM-GRRQDMGDSA-N	428.701	8.442	50	1	IKGF	
Cc1cc(Cc2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)ccc1Br	586978186	YPQMPLNCXDAIMU-UHFFFAOYSA-N	427.236	6.882	50	1	IKGF	
CCCCCCCCc1ccc([C@@]2(CCCl)CC(=O)c3cc(C)cc(N)c3O2)cc1	587372972	OMHAAQIGZVCYBY-AREMUKBSSA-N	428.016	6.970	50	1	IKGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1ccc3c(c1)C(C)(C)CC(=O)N3)CC2=O	587461741	SNPVEYVETPFDFD-DEOSSOPVSA-N	427.928	5.064	50	1	IKGF	
C[C@H](CCC(=O)O)Cc1nc2cc(S(F)(F)(F)(F)F)cc(Br)c2[nH]1	587963438	WJDLOTYWRAIRRO-SSDOTTSWSA-N	437.228	6.026	50	1	IKGF	
Cc1cc([C@@]2(CCl)NCCc3c(Cl)cc(Cl)cc32)c(C)cc1Br	963124465	QMIQHUAFHYPILA-GOSISDBHSA-N	433.604	6.001	50	1	IKGF	
ClC[C@]1(C(Cl)Cl)[C@H]2[C@H](Cl)[C@H](Cl)[C@@]1(C(Cl)Cl)[C@@H](Cl)[C@@H]2Cl	2356559366	ICTWAJXDCVGTJO-AQIDDAGNSA-N	448.259	5.878	50	1	IKGF	
COc1cc(OC)c([C@]2(C)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1CCl	587685116	NTRFKQHZFNCYOZ-BIBXISHDSA-N	442.756	5.142	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(c2ccc(OCCCCl)cc2O)N1	587686580	VWNZRFGCTZROMS-YUNKPMOVSA-N	442.756	5.099	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2ccc(CBr)c(F)c2)N1	587723790	CHTBAGSQEOIWDR-HUTHGQBESA-N	431.118	5.246	50	1	IKGF	
Cc1ccnc2c1CCN[C@@]2(c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C)[C@@H](C)Cl	963066277	GEWHEFGBQRTJAW-MZNJEOGPSA-N	445.941	5.416	50	1	IKGF	
CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587194077	KTLUKNAEPDJYRY-CYBMUJFWSA-N	444.470	5.738	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@]2(CCCCCCCCCC[C@@H]2Cl)[C@@H]1c1ccc(F)cc1	587326403	BQFHZGVTKBQOHR-GSLIJJQTSA-N	444.974	7.151	50	1	IKGF	
Cc1cc([C@]2(CCl)N[C@H](C)Cc3ccc(F)c(Br)c32)c(Cl)cc1F	587713203	BUFDCUIMURYWBL-MGNBDDOMSA-N	435.139	5.706	50	1	IKGF	
Cc1cc([C@]2(CCl)NCCc3ccc(O)cc32)c(C)n1-c1ccc(Cl)c(Cl)c1	963350917	FBDYPWDJPJERRC-QFIPXVFZSA-N	435.782	5.735	50	1	IKGF	
CN(C)c1ccc(/C=N/c2ccccc2C(=O)NNc2ccnc3cc(Cl)ccc23)cc1	1772602127	GEUXMCIZYWDIKV-LQKURTRISA-N	443.938	5.462	50	1	IKGF	
C=CC(C)(C)c1[nH]c2cccc3c2c1[C@@]1(O)[C@@H](N=C)[C@@](C)(C=C)[C@H](Cl)C[C@@H]1C3(C)C	238746384	KLGXAXUETFOWAI-PJYKFWTKSA-N	425.016	5.999	50	1	IKGF	
CC(=O)c1csc([C@@]2(CCl)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)c1	587379670	ZLTGNNLBUHBLAE-IFMALSPDSA-N	430.884	5.289	50	1	IKGF	
COc1ccc([C@]2(CBr)CC(=O)c3ccc4c(c3O2)CCCC4)cc1Cl	587499822	PIVFGMJEWRSPAA-OAQYLSRUSA-N	435.745	5.483	50	1	IKGF	
Cc1cc([C@@]2(CCl)CC(=O)c3ccc4c(c3O2)CCCC4)c(C)cc1Br	587501839	ZCQQZENSMKSIPW-QFIPXVFZSA-N	433.773	6.044	50	1	IKGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](c2ccccc2)(c2ccc(N=C=O)cc2)N1	587742679	SVAULXXSOIFHSH-WNSKOXEYSA-N	437.312	5.382	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34CC[C@@]5(C[C@H](O)CC[C@@]5(C)C3=CC[C@]12C)OO4	2356693264	DZFYGGVWPAFWGC-VGHWDXMLSA-N	428.657	6.618	50	1	IKGF	
O=C1c2ccc(O)cc2O[C@@](CBr)(CCC2CCCC2)[C@@H]1c1ccc(F)cc1	587322138	LMJQLQYGKDQPGI-FYYLOGMGSA-N	447.344	5.994	50	1	IKGF	
CCc1cccc2c([C@@]3([C@H](Cl)c4ccccc4)CC(=O)c4cc(C)cc(N)c4O3)c[nH]c12	587374308	VXPZXSRJNCHLFZ-KAYWLYCHSA-N	444.962	6.462	50	1	IKGF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1ccccc1CCBr	587537478	GCRRSNGESBPXAY-SIKLNZKXSA-N	425.278	5.033	50	1	IKGF	
CC(C)c1ccc([C@]2(CBr)N[C@H](C(=O)C(F)(F)F)Cc3ccccc32)cc1	962759506	BSWMLUFTSZPNMG-ICSRJNTNSA-N	440.303	5.094	50	1	IKGF	
C[C@H](Br)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	84652829	SAEQVUWAEWKYEU-UCLPNMONSA-N	449.517	7.724	50	1	IKGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CBr)(c1cc(C(F)(F)F)ccc1Cl)O2	587382750	RTADTFATKVXKNE-QGZVFWFLSA-N	448.666	5.505	50	1	IKGF	
CC(C)C(=O)Nc1ccc([C@@]2([C@H](C)Cl)CC(=O)c3ccc4c(c3O2)CCCC4)cc1	587499386	SKRSCVMKWLAJBC-LMKMVOKYSA-N	425.956	5.648	50	1	IKGF	
Cc1ccc([C@]2(CBr)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1	587674297	VXDBTWCSJFQYNK-SGTLLEGYSA-N	427.155	5.069	50	1	IKGF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@@]5(C)C3=CC[C@]12C)OO4	2356618103	FWPYIYVSYQRISA-VGHWDXMLSA-N	426.641	6.394	50	1	IKGF	
CO[C@H]1O[C@@]2(C)CC[C@H]3CCC[C@@H](CCOCc4ccc(-c5ccccc5)cc4)[C@@]13OO2	44201766	LHSKMWGKKQZILQ-LXSUACKSSA-N	438.564	5.876	50	1	IKGF	
CCO/C=N/C1=C(C#N)[C@H](c2ccc(Br)cc2)c2ccc3ccc(C)nc3c2O1	103200359	NYMQDBJGSSBOGB-VEDIRDOVSA-N	448.320	5.630	50	1	IKGF	
CC(C)(Cl)[C@H](Br)CC[C@@](C)(Cl)[C@@H](Br)CBr	195509053	XFBFFDLDUMHHMB-KHQFGBGNSA-N	447.864	5.703	50	1	IKGF	
Cc1c(-c2nc3ccc(S(F)(F)(F)(F)F)cc3[nH]2)cc(-c2ccc(F)cc2)n1C	587166080	MAZFZBJVAXZEGH-UHFFFAOYSA-N	431.405	7.340	50	1	IKGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C[C@@H](Br)c3ccccc32)N1	587680387	ISXLFIOZHQEKCP-ZSSDLHNXSA-N	425.139	5.206	50	1	IKGF	
O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2ccccc2S(F)(F)(F)(F)F)N1	962980470	UWATZNYRZAIOSB-ABAIWWIYSA-N	449.775	5.964	50	1	IKGF	
CC[C@H](C=C[C@H](C)[C@@H]1CC[C@@H]2[C@@]34C=C[C@@]5(C[C@H](O)CC[C@@]5(C)C3=CC[C@@]12C)OO4)C(C)C	2356428821	YXXHYKUZOXXRTH-VTHINYARSA-N	440.668	6.784	50	1	IKGF