smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C#CCN(Cc1ccc2nc(N)cc(C)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	1546865	IAQMHGMXJODOMU-QFIPXVFZSA-N	474.517	2.813	30	1	JFEF	
CNc1nc(C)c(-c2nc(Nc3ccc(C)c(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1	43207877	SSEDQERECATUBR-UHFFFAOYSA-N	485.595	2.895	30	1	JFEF	in-vitro
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95727977	BVBOWNKSLWXRAM-REHUZNOOSA-N	499.633	2.774	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2ncc(-c3ccc(C#N)cc3)cc2C1=O	95729923	FHOVSKLEAOEHJO-WYEJZRMESA-N	486.576	2.762	30	1	JFEF	
CCOC(=O)[C@H](CS)NC(=O)[C@H]1CCCN1C(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1	299847468	KKPKCTYGTNFWAF-VOQZNFBZSA-N	482.602	2.990	30	1	JFEF	
O=C(CCN1C(=O)C2(OCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1	473101565	JXRUOOOPJXMRNO-UHFFFAOYSA-N	490.310	2.533	30	1	JFEF	
C[C@@](O)([C@@H]1C[C@]2(C)O[C@@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C	2356595223	XSDOAUFXJBFVLE-FZFHCGFASA-N	486.605	2.707	30	1	JFEF	
CC(=O)OC[C@@]1(C)[C@H]2CC[C@@H](C=O)[C@@H](C/C=C3/C(=O)OC[C@H]3OC(C)=O)[C@]2(C)CC[C@H]1OC(C)=O	28352061	OJRIIDYXILSJKH-XAAMJPBTSA-N	492.565	2.934	30	1	JFEF	
C[C@H](NS(=O)(=O)c1cccc(Br)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O	40934044	ZKPBIRXEWJIUKJ-VIFPVBQESA-N	452.282	2.533	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95710440	GXYYJMXVRBAAHD-XLNZFTOWSA-N	496.583	2.890	30	1	JFEF	
CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4cccc(F)c4)C[C@@H]23)cc1	95797019	CLEQMQKIMXWXCD-JBRSBNLGSA-N	470.566	2.583	30	1	JFEF	
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CCCC(=O)NO)CC2	96270610	SCJHIANVXFDJFN-KRWDZBQOSA-N	486.521	2.527	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccc(OC)cc2)[C@@]3(C[C@]5(O)[C@H]67)[C@@H]1O	101122270	FCNJIYUCIABNLJ-UHIPMTQSSA-N	463.574	2.987	30	1	JFEF	
N/C(=N\CCN1CCOCC1)c1nc2ccc3ncnc(Nc4ccc5c(c4)OCO5)c3c2s1	207590762	RQOMVYKSFXEJAW-UHFFFAOYSA-N	477.550	2.749	30	1	JFEF	
CC1=C(C)[C@H]([C@@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O	255233394	MFPJMEIBOYFMKC-PRGJIKOWSA-N	484.589	2.832	30	1	JFEF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4ccc(C#N)cc4[nH]3)cccc12	586937822	UOZAJENOPDJAPE-LJQANCHMSA-N	462.535	2.549	30	1	JFEF	
C=C1CCC=C(C(=O)OC)[C@H](O[C@H](C)CC)[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1O	2356458966	VTHHRGFEWZEQAC-MNHZQJCVSA-N	462.539	2.956	30	1	JFEF	
CCCCCC[C@@H](C)C(=O)C1=C2C(C(=O)OC)=C3C=C(C)N(CCO)C=C3C(=O)[C@]2(C)OC1=O	14696156	DUAOHJBNXYSKOY-PVPMGCCUSA-N	471.550	2.922	30	1	JFEF	biogenic
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccsc2)c1	40380345	PRLPUFDEFXKPJO-UHFFFAOYSA-N	495.634	2.984	30	1	JFEF	
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCOC3)c(=O)n3ccccc23)CC1	95561372	BOKAJJSPBODAJN-NRFANRHFSA-N	471.561	2.661	30	1	JFEF	
CC(C)OC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1	114683222	LEDZWTIBSFACGV-KRWDZBQOSA-N	478.900	2.942	30	1	JFEF	
C=C(NNC(N)=S)[C@@H]1C(=O)OC(C)=C[C@@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1	963198756	AJXNHFJGTXURTB-SGIRGMQISA-N	459.575	2.933	30	1	JFEF	
CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCc1ccccc1)[C@@](C)(O)C(=O)NO	3821311	BIDYRGOZWOVNRZ-BCQCSXDESA-N	484.593	2.951	30	1	JFEF	
CCN(CC)CCNC(=O)c1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C)cc1	28526469	QDNDYMWZRYMXIC-GOTSBHOMSA-N	474.646	2.633	30	1	JFEF	
Cn1cncc1CN1C[C@@H](N(Cc2cccnc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	28815051	LZTNOABSCLWKFL-QHCPKHFHSA-N	499.600	2.904	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccncc1)O2	95709706	OQUFFHAHRIXITE-YOSAUDMPSA-N	450.583	2.980	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1F)O2	95714710	ROYAUFBBXZCIOU-JXQFQVJHSA-N	469.557	2.571	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95728190	QCJKOGQIZFDQTI-GLDPYIMESA-N	496.583	2.892	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C\C=C\[C@@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	100773592	UIINQEVAMDOHAP-FKMYSPMYSA-N	455.551	2.951	30	1	JFEF	endogenous,in-man
COc1cc([C@@H]2C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)cc(OC)c1OC(=O)N1CCOCC1	169688898	WNGLGOHPUOBWDP-KUHUBIRLSA-N	455.467	2.773	30	1	JFEF	
C=C[C@]1(C)C=C2C(=O)C(=O)[C@@H]3[C@@]4(C[C@@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C)[C@@]2(O)CC1	1857634688	ATQQDDJHKBAYSE-ZKPGMJLRSA-N	458.551	2.945	30	1	JFEF	
CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@H]5O[C@H]5C(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356515784	ZTIAIZCUUGPRQU-HGVQAJKPSA-N	486.605	2.564	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)[C@@H](O)O1)[C@]1(O)CC[C@@]2(O)[C@@H]3C[C@@H]4O[C@@]45CCCC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356541812	IJYQDIJELGDRPY-VNUKHGMZSA-N	490.637	2.867	30	1	JFEF	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](C3=C[C@@H](O)OC3=O)C[C@@H]3O[C@@]321	2356610061	UFLBAMXRHVHVFS-ZUIZHKQHSA-N	454.519	2.934	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC[C@@H]3COc4ccccc4O3)C(=O)[C@]12C	2356765139	TWHCABRHIZBTRV-YVORESIASA-N	491.496	2.998	30	1	JFEF	
C=CCN1C(=O)[C@H](CC(=O)NCc2ccc(OC)c(OC)c2)[C@@]2(C(=O)OCC)CCCC=C12	203466495	JLVNTINFSSCHTA-BVZFJXPGSA-N	456.539	2.972	30	3	JFEF	
O=C[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1	36287392	LTGDHABJFBCULP-PKOBYXMFSA-N	465.369	2.529	30	1	JFEF	
CN(C)CCn1nc2c3c(c(NCC/C=C\CCOS(C)(=O)=O)ccc31)C(=O)c1ccncc1-2	95586401	CEOMRCQOPIJOLQ-PLNGDYQASA-N	483.594	2.929	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1	95708872	SUGIYQSRDCKSJO-GGUMNFRJSA-N	479.552	2.975	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O	95709159	JYSCHNUNWNBHFC-TVZXLZGTSA-N	499.677	2.500	30	1	JFEF	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@@H]2[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H](CO)N12	95868448	CSLNUMFRHDPNID-STROYTFGSA-N	486.593	2.641	30	1	JFEF	
N#Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccccc5)CC(=O)N4[C@H]3CO)cc2)cc1	95871603	RMVDBQQNGDKCGS-CERRFVOPSA-N	451.526	2.965	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@H](O)[C@@H](O)[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@H]1[C@@H]2C	136447412	LYWMAFSRXYNSJO-LNBCMVCFSA-N	460.611	2.546	30	1	JFEF	
CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2cccc(C#N)c2)cc1	61906821	LVGIDRLCLURUIZ-XMMPIXPASA-N	453.564	2.894	30	3	JFEF	
O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO	13436317	MJTVUROZTDIMFT-MZEQIWSPSA-N	474.513	2.911	30	1	JFEF	in-vitro
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C[C@@H]2CC[C@H](C1)O2	27076787	SOOSDOUTIZJYOW-XEWABKELSA-N	452.916	2.996	30	1	JFEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccnc21	587585352	COIOXWNYWAIUGH-FYQCMVGJSA-N	484.464	2.803	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@@](O)(C(C)C)[C@@H]12	2356475361	YYDGJPCYIUPVBW-SXSJETLGSA-N	452.544	2.702	30	1	JFEF	
C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@H](C)[C@H](C)O)OC(=O)C=C(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	2356801103	RIKLEFWKYAZHPP-VLOSBQJISA-N	486.646	2.726	30	1	JFEF	
O=C(N[C@H]1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1	73219611	IOEYWFCDGXVEFG-HOFKKMOUSA-N	494.613	2.594	30	1	JFEF	in-vitro
COC(=O)C1CCN(c2ncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)CC1	587887315	JZHOLOJKPKQVSL-UHFFFAOYSA-N	461.349	2.883	30	1	JFEF	
CCN[C@@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1	222973496	HSOQVIGHHZRMMJ-SUYBPPKGSA-N	484.504	2.862	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@@H](OC(=O)[C@@]4(C)O[C@H]4C)[C@@H]12)[C@@H](OC(=O)/C(C)=C\C)[C@H]1O[C@@]31C	523041812	TWIYPAHWGBDIKN-LPZVPVFRSA-N	458.507	2.559	30	1	JFEF	biogenic
CC[C@H](C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C)C(=O)[C@]2(C[C@@H]3[C@H](CC[C@@]3(C)O)[C@@](C)(O)C2)C1=O	2356619837	VMINWDBAIDFTHZ-DPCBLIJPSA-N	476.610	2.882	30	1	JFEF	
C[S@@](=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1	14971108	WKOXXQWORKCMDZ-VXLFJPSPSA-N	452.296	2.562	30	1	JFEF	
COC(=O)CC1=C(C)C2=C[C@H](OC(C)=O)[C@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]2CC1=O	2356337413	YTZARYJQPZLCDE-PCQYDEOLSA-N	462.539	2.816	30	1	JFEF	
CNC(=N)NC[C@@]12C#CC[C@H](Cc3ccc(O)c(OC)c3)[C@H](OC(C)=O)C[C@H](O)[C@@H](CC[C@H]1C)C2	2356372809	MVDKKZRYGGUDMO-NQLPODODSA-N	485.625	2.816	30	1	JFEF	
C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356482571	QJHBFAPCBZSCME-XDSKJYMTSA-N	462.627	2.770	30	1	JFEF	
C#CN1CC[C@H](C(=O)NO)[C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1	28377993	VACPECYZKUSTIV-YKSBVNFPSA-N	493.585	2.930	30	1	JFEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95795165	LTPPVAHCAPZBBO-VBOOUTDYSA-N	457.574	2.754	30	1	JFEF	
CN1CCN(CCCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2S(=O)(=O)c2cccc(C#N)c2)[C@@H]34)CC1	474605190	FYHCJMSVYCSIBV-CRJMXQGDSA-N	499.725	2.839	30	1	JFEF	
COC(=O)c1ccc(S(C)(=O)=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587896165	LOGQVTZYJFYCNI-UHFFFAOYSA-N	454.331	2.894	30	1	JFEF	
C[C@@H]1OC(=O)c2c(O)cc(CCCn3ccnc3)cc2C=CC[C@H](O)[C@H](O)C(=O)C=C[C@H]1C	1857627730	ZLHXPXOXMJSBSC-ODNSNXTGSA-N	454.523	2.667	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)[C@H](O)O1)[C@]1(O)CC[C@@]2(O)[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356581731	IRLUDYODCCYSBX-YMQBYEIFSA-N	488.621	2.643	30	1	JFEF	
C=CCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1	2703968	LKKPAOPXOUWRSB-QNXIHNPRSA-N	474.513	2.513	30	1	JFEF	
CC1(C)OC(=O)C[C@H](O)[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)[C@H](O)C[C@@H]12	3978339	PVTKYBGIYDEZSX-XVDMSXSJSA-N	474.550	2.911	30	1	JFEF	in-vitro
Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)C(=O)NO)cc1	27103608	DRHDCVWPJRCUCJ-GOTSBHOMSA-N	453.583	2.939	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95797328	PYKGMKSKEBILNH-OARDWFSCSA-N	457.574	2.754	30	1	JFEF	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C2)[C@H]1O	95919440	OYTBZQOBWOZPKA-LVYDDYCJSA-N	478.582	2.542	30	1	JFEF	biogenic,in-vitro
C[C@H]1C=C[C@H]2[C@H]1C[C@H]1/C=C\CC/C(O)=C3/C(=O)N[C@H](C3=O)[C@@H](O)CCNC(=O)/C=C\C=C/C[C@H]21	169292394	YVLAFZPZBWKPAA-JNCIIBJHSA-N	466.578	2.660	30	1	JFEF	
CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4C[C@@H]5O[C@]56[C@H](O)C=CC(=O)[C@@H]6[C@@H]4CC[C@@]23C)C1	2356396884	YFJCAQFGTTUCHB-FCMTYGSLSA-N	456.579	2.963	30	1	JFEF	
O=C1C=CC2(C=C1)[C@]1(C(=O)O)c3cc(O)cc(O)c3[C@]2(c2ccc(O)cc2)C(=O)c2cc(O)cc(O)c21	2356587266	FLAXEMSNQLQXSD-VSGBNLITSA-N	498.443	2.763	30	1	JFEF	
CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC[C@]3(CO3)[C@@H]12	2356651642	VCZVGBOYLLERBO-MUERNONWSA-N	490.549	2.949	30	1	JFEF	
COC(=O)c1ccc2cc1CN1CCN(CC1=O)Cc1cncn1Cc1ccc(C#N)c(c1)O2	13589255	SFKOTJCSIYBZQW-UHFFFAOYSA-N	457.490	2.540	30	1	JFEF	
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)c1c[nH]c2ccccc12)[C@H](O)C(=O)NO	26966755	IOTJDDOXTYOJJN-JZWVFAODSA-N	451.523	2.607	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95703116	RFBFKJWIMZCTJL-HOOSLVGPSA-N	497.617	2.862	30	1	JFEF	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(NCC#N)ccc3N2)c(O)c2cccnc21	101045248	FEILWTGWAOIYRJ-UHFFFAOYSA-N	466.523	2.645	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95731075	YVWHEBSLRQSAGP-PMAPCBKXSA-N	479.581	2.892	30	1	JFEF	
C/N=C(/[C@@H](C=N)NC(=O)c1nc(-c2c(F)cccc2F)sc1N)N1CC[C@@H](N)CC(F)(F)C1	169699299	RXWWMTWJZMLSIP-NNYOIQSBSA-N	485.511	2.505	30	1	JFEF	
CNC[C@@H](C)CCCCCC(=O)CC(=O)C=Cc1cc(OCO)c(O)cc1CC1=CN[C@H](N)C=C1	2356814001	BWPXAXOMEXVXBM-PPHZAIPVSA-N	485.625	2.939	30	1	JFEF	
CN(C)S(=O)(=O)c1c(F)ccc(N/C(=N/C#N)Nc2ccccc2Br)c1O	36143848	OTUJIXWHVZRCBM-UHFFFAOYSA-N	456.297	2.905	30	1	JFEF	
CC1=C(COc2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)N[C@@H](c2ccccc2F)O1	169686467	KLFTWJZFKVEJRY-FYYLOGMGSA-N	478.542	2.996	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OC[C@@H]2CCOC2)CC1	222089231	YPVCSDQMDUKWSS-MRXNPFEDSA-N	470.505	2.743	30	1	JFEF	
C=C(C)C1=C(C(=O)N(C)C)C(=O)C(=NC2=C(N[C@@H](CC)c3cc(C(C)C)co3)N[S@@](=O)N2)C=C1	2356422355	MGXBSVIGOHBEJN-TXULOHPCSA-N	485.610	2.883	30	1	JFEF	
CCC1CCN(C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)oc2ccccc23)CC1	27901503	VLVMDZGYARHRJH-OAQYLSRUSA-N	499.637	2.935	30	1	JFEF	
COc1cc(OC)cc(C(=O)N[C@H](N/C(=N/C#N)Nc2cccnc2OC)C(C)(Cl)Cl)c1	40950048	WMOGCVKVEBMEHK-GOSISDBHSA-N	481.340	2.896	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95716762	YSLQAZIAGPBNQE-OTPAQWSUSA-N	492.682	2.821	30	1	JFEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2ccc(F)cc2F)cc1	169338843	MFDISGUYRRCWCF-PXNSSMCTSA-N	456.449	2.617	30	1	JFEF	
CC[C@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@H]1CC(CC(=O)[C@@H]2[C@@H](O)CCC[C@H]2C)=C(C)C(=O)[C@@]1(C)O	203526699	YRAPWMYACXYABW-ZEXAJZPYSA-N	452.588	2.738	30	1	JFEF	
C[C@@]1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccccc1	473172847	ZCBSKKLDJMDKSE-KCVNQXKNSA-N	483.475	2.627	30	1	JFEF	
CCOC(=O)CN1CCN(S(=O)(=O)c2ccc(C#Cc3cc(Cl)ccc3OC)cc2)CC1	587919852	ZAZZZLXJIQVVCE-UHFFFAOYSA-N	476.982	2.618	30	1	JFEF	
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@]12CO2	27632446	IMSPXGGSSNNIPG-RHRUHPMVSA-N	450.528	2.722	30	1	JFEF	
CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#Cc1ccsc1	38151286	WKBOMZWJDGUHFH-UHFFFAOYSA-N	455.561	2.857	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95701250	OQWDBNXEUOLQNP-YCRNBWNJSA-N	476.639	2.865	30	1	JFEF	
N#C[C@H](Cc1ccc(-c2cnn(CC3CCOCC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219317383	DONGIUVRNSCBKX-OHCHIEETSA-N	451.546	2.807	30	1	JFEF	
C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2(O)CC=CC(=O)[C@]12C)[C@H](O)C[C@]1(C)O[C@]1(C)C=O	238741066	YOMTUJJZOCEQSK-SNOIECSJSA-N	466.574	2.981	30	1	JFEF	
CCN(CC)CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	257420679	FWFVLWGEFDIZMJ-APTWMFQKSA-N	475.626	2.674	30	1	JFEF	world
CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1	4239135	QOVNSEXMMXWUBV-UHFFFAOYSA-N	455.497	2.664	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3NCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	28382633	QDMJDGKLXWJUSU-JTHBVZDNSA-N	469.563	2.770	30	1	JFEF	
CCCc1nn(CN2CCN(C)CC2)c(=S)n1/N=C/c1c[nH]nc1-c1ccc(OC)cc1	43068218	KWJMBIXLPPPQBA-BUVRLJJBSA-N	454.604	2.852	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O	95713843	IUPPFUCIUQRVQC-STSQHVNTSA-N	460.571	2.556	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO	95795450	NAUONXSUQMPPJH-CERRFVOPSA-N	457.574	2.754	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95795754	JGTLMEADFNMJTR-PNIUZAESSA-N	486.593	2.755	30	1	JFEF	
Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(Cc4ccnn4C)n2C2CC3C2)no1	219492675	GVESSMFDVVOPRH-YFZWNRBJSA-N	482.544	2.961	30	1	JFEF	
COc1ccc2c(c1)/C(=N\OC[C@H]1CO1)c1c-2c(N2CCN(C[C@@H]3CO3)CC2)nc2ccccc12	473125677	RNVKVBSOGCRCSI-YAUIMWKVSA-N	472.545	2.912	30	1	JFEF	
C=C1C2=CC(=O)OC(C)(C)C2=CC[C@@]2(C)[C@H]1C[C@@]1(C)C(=O)O[C@H]3O[C@@H](C)C(=O)[C@@]2(C(=O)OC)[C@H]31	1772630171	CELLGHOJUHAKBM-GGYBVULSSA-N	470.518	2.813	30	1	JFEF	
C=C1[C@H]2[C@H](OC(C)=O)CC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H](OC(C)=O)[C@]3(C)O[C@H]3[C@@H]2O[C@H]1O	2356307808	URSNRAUXXIOGIJ-YWBSXBTGSA-N	492.565	2.905	30	1	JFEF	
C=C1CCC=C(C(=O)OC)[C@H](O[C@H](C)CC)[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1O	2356458960	VTHHRGFEWZEQAC-BESQMICMSA-N	462.539	2.956	30	1	JFEF	
CC1(C)OC(=O)C[C@H](O)[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	2356491734	PVTKYBGIYDEZSX-FUAIJSDDSA-N	474.550	2.911	30	1	JFEF	
C(C#Cc1ncnc2c1ncn2[C@@H]1CCCCO1)#Cc1ncnc2c1ncn2[C@@H]1CCCCO1	26001411	XQOQAHXLPIPOFP-PMACEKPBSA-N	454.494	2.767	30	1	JFEF	
Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=N/Nc2cccc(C(=O)O)c2)C(=O)N3)cc1	40425173	WRQDXFZZWXWYFK-UHFFFAOYSA-N	464.503	2.940	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccccc1F)O2	95703641	SAUSNSJOVHORSL-STSQHVNTSA-N	498.555	2.603	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1F)O2	95714712	ROYAUFBBXZCIOU-YDIMBITNSA-N	469.557	2.571	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cnn3ccccc23)CC1	220980233	FIGWIWKCKWMFMI-UHFFFAOYSA-N	473.516	2.812	30	1	JFEF	
O=C(O)CCS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587896804	VDPMJBVROFIHID-UHFFFAOYSA-N	454.331	2.952	30	1	JFEF	
CCCCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C[C@@H]2C1=O	1857770539	JGLCCGQSCFBHOW-JOCHJYFZSA-N	460.534	2.704	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@H](O)[C@@H]5O[C@]56[C@H](O)C=CC(=O)[C@@H]6[C@@H]4CC[C@@]23C)C1	2356403723	SSDZJKXHHVQDAH-MIUAYNKISA-N	456.579	2.961	30	1	JFEF	
CC[C@]1(CNC(=N)NC)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1	2356470758	IYNBKUJVLWXWAF-AWZJCTCXSA-N	459.587	2.570	30	1	JFEF	
Clc1cccc2c1[C@@H](/C=N/N=C1NCCN1)c1cccc(Cl)c1[C@@H]2/C=N/N=C1NCCN1	27560573	IQMPJXZVNRRXRS-CDHHSYJFSA-N	469.380	2.640	30	1	JFEF	
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)N3CCNCC3)cc2)c1	82061806	APILHDRESTYGST-QHCPKHFHSA-N	454.596	2.717	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95699363	SGHVZIMADBHRDF-DCLXLUIPSA-N	478.655	2.575	30	1	JFEF	
O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H](CO)N12	95796958	FRCJHAJPTLPMOO-UNCTUWKVSA-N	486.593	2.587	30	1	JFEF	
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)c2ccccc2)CC1	103242365	MVVWHFANGJCLOH-AEFFLSMTSA-N	457.939	2.569	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	253688702	BYZCJOHDXLROEC-SRCWDWFASA-N	459.514	2.655	30	1	JFEF	
CC(=O)O[C@H]1[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]2[C@@H](O)C[C@]3(C)[C@@H]1c1ccc(=O)oc1	2356834767	KEPALNVGBPKRJF-UGHKXRENSA-N	458.551	2.771	30	1	JFEF	
C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(F)cc(F)cc2c(=O)n1-c1cc[nH]n1	1772619285	LVWNHXQQNCSYCR-ZETCQYMHSA-N	459.367	2.742	30	1	JFEF	
C=C1[C@H](OC(C)=O)[C@@]23C[C@@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](O)C(C)(C)[C@H]1CC3=O	2356525185	VTAYJHOHGSJXDY-SKXYNEPPSA-N	476.566	2.750	30	1	JFEF	
CC(C)(CO)N=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@@]12O	2356744601	UKNMWDWOUPXIEF-KSSWTOQFSA-N	475.626	2.541	30	1	JFEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O[C@H]3CCCCO3)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	169332005	MDRKSKKGMJPGLW-RAECJQNYSA-N	450.528	2.676	30	1	JFEF	
CC(C)(O)CNC(=O)c1cc(C#N)ccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1	169701880	XAKARZJVBZVNRM-UHFFFAOYSA-N	472.509	2.512	30	1	JFEF	
C[C@@H]([C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@@H]3CC(=O)[C@]21C	255273412	VONSLYSEUXFYLE-DSASSVKQSA-N	486.605	2.563	30	1	JFEF	
O=C(NOCCO)C1=CC=C(F)[C@H](F)C1=Nc1ccc(I)cc1F	263620264	BDLJJGJCIWWATJ-ZDUSSCGKSA-N	452.170	2.674	30	1	JFEF	in-vitro
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@@](O)(CCNC(=N)NC)[C@@H]2C1	2356460799	KBAYZSNCMFKTKJ-SMIZQQRHSA-N	454.615	2.680	30	1	JFEF	
Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cnc[nH]3)C2)c1	28815980	ANBCZUCKELPPCI-QHCPKHFHSA-N	487.589	2.837	30	1	JFEF	
CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccccc3)C2)cc1	28953701	MFACBWNERQHKIK-HSZRJFAPSA-N	474.604	2.971	30	1	JFEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]2CC[C@@H]1C3	43552956	ZVJTXYPINYYUEG-ZJPIHLLGSA-N	450.616	2.772	30	1	JFEF	
CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(=O)C(F)F)C[C@]1(C)N	45286197	XVCBKZPVZKWONM-FJLJVCJUSA-N	494.470	2.942	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701837	BOOFTXQBSTYLBJ-HOOSLVGPSA-N	479.552	2.709	30	1	JFEF	
COc1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12	96176197	ZUEWDZHFHANRDM-UHFFFAOYSA-N	460.440	2.908	30	1	JFEF	
Cc1cc2c(cc1O)[C@]1(CC(C)(C)CC(=O)/C1=C\Nc1ccccc1C(N)=O)N[C@H](C(=O)O)C2	963547521	BTNXBTUIVDLBDE-ANSNPMRLSA-N	463.534	2.979	30	1	JFEF	
C=C[C@]1(C)C=C2C(=O)[C@H](O)[C@@H]3[C@@]4(C[C@@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C)[C@@]2(O)CC1	1857630026	YJSRQJQLOFBMIL-KULMEOBISA-N	460.567	2.737	30	1	JFEF	
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccnc(S(N)(=O)=O)c1	43197766	FJTVLRBKLVJPNG-UHFFFAOYSA-N	469.470	2.536	30	1	JFEF	
C[C@@H]1C[C@@H]([C@@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C	118937056	SPZVPSAUINZULS-FMADMZPBSA-N	488.621	2.546	30	1	JFEF	endogenous,in-man
COC1=CC[C@H]([C@H]2Oc3cc(OC)cc(O)c3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)CC1=O	587407956	FYKYOBKJKAPVEH-AOSUAUPNSA-N	479.485	2.992	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356490684	RUVPNJSJTWTANE-SGODHWRNSA-N	486.605	2.754	30	1	JFEF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C#N)cc1	13681393	DEICWEOUUHPMHI-MIZPHKNDSA-N	467.547	2.627	30	1	JFEF	
COc1ccc(S(=O)(=O)N(Cc2cccnc2Br)[C@@H](C(=O)NO)C(C)C)cc1	28865138	DFWYBNIMFAUWSX-MRXNPFEDSA-N	472.361	2.574	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO	95664954	CXSCECFDZAAHBJ-KHVXQDHOSA-N	472.541	2.768	30	1	JFEF	
C[C@H]1CC[C@H]2C(C)(C)OC(=O)C=C[C@]2(C=O)[C@]12C[C@]1(C)[C@@H](C)[C@H]3C(=O)O[C@@]4(C)O[C@@]1(O[C@@H]34)O2	169673396	NQBMUBGAOCZKBE-VCGJBDIASA-N	460.523	2.883	30	1	JFEF	
C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)[C@](C)(CO)[C@H]1C[C@@H]3O	257421013	FWZRMYARQHUFQY-XDWDEVMPSA-N	476.610	2.899	30	1	JFEF	endogenous,in-man
N#CCCN1CCN(C[C@H]2CC[C@H](N3CN(C4CC4)C(=O)c4c[nH]c5nccc-5c43)CC2)CC1	1772619417	RMMAIUBULFOFDH-MXVIHJGJSA-N	461.614	2.987	30	1	JFEF	
C[C@H](N=c1nc(-n2ccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C3(C#N)CC3)c2)[nH]1)C(F)(F)F	1857648372	VXRYLBWUODLCCR-JTQLQIEISA-N	483.380	2.976	30	1	JFEF	
COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@@H]3O	2356491646	MKRUQZJVIBXVNG-HPMXQXJDSA-N	490.637	2.986	30	1	JFEF	
C=C(C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C=CC(C)=C[C@H](CO)CCO)[C@@H](C)O	2356534777	QRWBFJVOYWUREI-GODXXOFPSA-N	450.572	2.863	30	1	JFEF	
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O	13840103	ZYHNUHSLMAJAAL-VIFPVBQESA-N	464.283	2.692	30	1	JFEF	
COc1cccc(-n2ncc3c(N/N=C/c4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1	14946200	PGJTVDLNKJZVEU-CCVNUDIWSA-N	458.526	2.562	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccn1)O2	95699896	LFAMJYKWWBHGNU-REHUZNOOSA-N	450.583	2.836	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95708829	XXFQEROVZJYNRO-DNRQZRRGSA-N	486.634	2.585	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccn4)cc3)[C@@H]2C1	95875776	AZWFIUQRPLHDTE-GMQQYTKMSA-N	452.558	2.941	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@]12CC#C[C@H](NC(=N)NC)C[C@]3(O)[C@H](O)C[C@H]([C@H]3C1)[C@](C)(O)CC2	2356359036	BPQYOJYQVXBQDC-IVFKHZHWSA-N	490.648	2.826	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]12C	2356585606	VONSLYSEUXFYLE-PPHBHZLSSA-N	486.605	2.563	30	1	JFEF	
O=C[C@@H](NS(=O)(=O)c1ccccc1Oc1ccc(-c2ccc(C(=O)O)cc2)cc1)C(=O)O	26666712	HGGNWODTOVPCAU-GOSISDBHSA-N	455.444	2.775	30	1	JFEF	
C=C([C@H](C[C@@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)/C(C)=C\C	40975422	PCVNWLLLIYHKJV-MXTIIODWSA-N	464.555	2.567	30	1	JFEF	
C=CCOc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	71281183	GHRFZDKRKZJZFV-PHNZBSFLSA-N	493.965	2.727	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95709012	ULPCDSVHKGXFGC-SXWKCWPCSA-N	493.670	2.903	30	1	JFEF	
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)C4=C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	255261620	QTZCCMVFFNRYMG-OUAVXPTCSA-N	462.627	2.659	30	1	JFEF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C5=CC(=O)[C@@H]6[C@@H](C)OC(=O)[C@]56CC[C@@H]43)C2)C[C@H](O)[C@@H]1O	1857593160	BGDXARLMCUHBMQ-OBEUQXPSSA-N	472.578	2.832	30	1	JFEF	
COc1ccc(S(=O)(=O)[C@](C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1	13520853	FLIOXLIZONFFSH-XMMPIXPASA-N	476.595	2.840	30	1	JFEF	
CCOC(=O)CCCN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	1772627402	MKICBVRSWZVTPN-JYFCICGUSA-N	457.479	2.502	30	1	JFEF	
C[C@H]1C[C@@H]([C@@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC(=O)[C@H]1C	2356571323	ODFGLJQOCBLUPX-VPEWWQFFSA-N	488.621	2.546	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)[C@H](O)C[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@]23O[C@@H]13	2356642431	GZNLDYYHFCFJOU-FXNHFQPDSA-N	458.551	2.771	30	1	JFEF	
C=CCn1c(=S)n([C@@H]2O[C@H](COCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)c2nc(N)[nH]c(=O)c21	27102179	WCFFEGMKDGDZJE-WVSUBDOOSA-N	485.566	2.658	30	1	JFEF	
CS(=O)(=O)/N=C(\O)CCC/C=C/C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1ccccc1	34080560	UQZVCDCIMBLVNR-WUQXHXQBSA-N	465.568	2.581	30	1	JFEF	
N/C(=N\O)c1cccc(COc2c(Br)cc(/C(N)=N/O)cc2Br)c1	96910532	XNUYIDNQXQACRP-UHFFFAOYSA-N	458.110	2.980	30	1	JFEF	
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@H](C2)N(C)CC[C@]314	100722706	HNILKBVMVGBUJQ-BWNJECQLSA-N	487.512	2.570	30	1	JFEF	
CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1[C@@H](O)c1cc(F)cc(F)c1	215766502	XFGSPMSYSZBTHN-NRFANRHFSA-N	471.435	2.663	30	1	JFEF	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C(C5OCCO5)=C[C@@]43C)[C@H]1CC[C@@]21OCO[C@]12COCO2	253644961	JEGCPDDRRGXOFD-QLRIVWCISA-N	472.534	2.660	30	1	JFEF	
CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@H](CCc2ccc(O)c(OCCC=O)c2)OC(C)=O)CC[C@@H]1C	2356712919	RZFKLJSATYXVMQ-DIKTYOFWSA-N	491.629	2.771	30	1	JFEF	
CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OCCC=O)c2)OC(C)=O)CC[C@H]1C	2356712921	RZFKLJSATYXVMQ-JZWLZXDTSA-N	491.629	2.771	30	1	JFEF	
CC(=O)[C@@H](C)C[C@H](OC=O)[C@H](C)C1=C[C@H](O)[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	2356734783	UMJONRKNIGJNHH-TZRRXQBXSA-N	486.605	2.776	30	1	JFEF	
C=C1C=C[C@@H]2[C@@H]1C[C@@H]1C=CCCC(=O)C3=C(O)N[C@@H](C3=O)[C@H](O)CCNC(=O)C=CC=CC[C@@H]12	2356853438	RGKZZUZGYWAEMN-KATCJOTBSA-N	464.562	2.580	30	1	JFEF	
C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C3CCCC3)O[C@@H]2C)N(Cc2ccco2)C1=O	203461843	MQUVCXBABBDPRG-XDNSBDDXSA-N	468.550	2.788	30	3	JFEF	
O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNS(=O)(=O)c2cccnc2)no1)NO	28701878	QSFKIQZVLNUDND-MRXNPFEDSA-N	451.549	2.673	30	1	JFEF	
CCN(CC)C(=O)CN(c1cccc(N(C)C)c1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1	40957239	RCRJCGGDCWSHES-UHFFFAOYSA-N	474.583	2.705	30	1	JFEF	
C=CCC[C@@H]1CCC[C@]2(CCC[C@H](CCCNC(=O)[C@@H](C)[C@@H](O)CNC(=O)CCOC)O2)O1	2356588729	DXEYXEKGPLFLIK-MNCJVYIZSA-N	468.635	2.833	30	1	JFEF	
CC(C)=CC(=O)O[C@@H]1C=C[C@](C)(CC[C@H](O)C(C)(C)O)CC=C(CO)C(=O)C=C[C@]1(C)O	2356625267	GFAQUYIQNBAVAL-JQOLTRQRSA-N	450.572	2.538	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCc3c(C)noc3C)C(=O)[C@]12C	2356729873	PNEUQLMIDHMPHX-XMMPIXPASA-N	452.463	2.963	30	1	JFEF	
C=C(C)[C@@H]1CC=C2C(=O)O[C@@H](C[C@](C)(O)[C@@H](OC(C)=O)c3cc(C(=O)OC)c(o3)C1)[C@H]2OC(C)=O	2356785788	XOPXSSDJKFTOQG-DHOCGUNVSA-N	490.505	2.734	30	1	JFEF	
CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(C(=O)NO)cn2)cc1Cl	38843301	CCXZTCBMMQQVHU-CQSZACIVSA-N	466.947	2.955	30	1	JFEF	
CN1CCN(c2ccc3c(=O)c(C(=O)/C=C(\O)C(=O)O)cn(Cc4ccc(F)cc4)c3c2)CC1	169312560	ZTHMMLIIGFTUTN-QRVIBDJDSA-N	465.481	2.650	30	1	JFEF	
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)nc(C)c1F	1857654335	CQZIPTUTHCRGDV-XDHUDOTRSA-N	491.552	2.861	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95701631	RJABHPJHMCUOMX-MSYCTHLASA-N	476.639	2.721	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95702745	JHGJIBMKUOTULO-DXIQSLLYSA-N	458.603	2.751	30	1	JFEF	
C=C(C)C1=C[C@@]23O[C@@]4(C(=O)C=C(OC)C(=O)[C@H]14)[C@@H]2Oc1c2c(cc(O)c1C3=O)OC(C)(C)C=C2	104380713	NDLOJOBMSNOREU-DXIFLTQJSA-N	462.454	2.842	30	1	JFEF	endogenous,in-man
CN1c2ccccc2[C@@]23C[C@H]4C(=O)N5[C@@H](C[C@]6(C)c7ccccc7N(C[C@@]7(C)O[C@@H]7C2)[C@H]56)C(=O)N4[C@H]13	199302526	PDJPTLULWLWJLP-CMKVVGJQSA-N	482.584	2.581	30	1	JFEF	
COc1ccc([C@@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(C#N)c1	963688767	VSFFTSSBOZTASD-CCDWMCETSA-N	471.513	2.688	30	1	JFEF	
COCCNc1cc(NC(=O)N2CCCc3cc(-c4ccnn4C)c(C=O)nc32)ncc1C#N	1772629324	XJRREISSIXYRMU-UHFFFAOYSA-N	460.498	2.604	30	1	JFEF	
N#CCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	82197204	SSYTZTBJKLPPFF-BJKOFHAPSA-N	492.576	2.562	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C	95713050	BXGAEJXKIUJUTL-BSRJHKFKSA-N	460.571	2.556	30	1	JFEF	
N#Cc1ccc2cccc(NC(=O)[C@]3(O)CC[C@@H](NCc4cc5c(cn4)OCCO5)CC3)c2n1	102930630	SFYITKLJCBXUEI-QFMRLBMFSA-N	459.506	2.675	30	1	JFEF	
C[C@H]1C[C@@H]([C@@](C)(O)[C@@H]2CC[C@]3(O)[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)OC(=O)[C@H]1C	257544468	SPZVPSAUINZULS-GZZDZSINSA-N	488.621	2.546	30	1	JFEF	endogenous,in-man
CN=c1nc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)[nH]c(=Nc2cccc(C(F)(F)F)c2)[nH]1	299817952	VHVVOIKAMDTJIM-UHFFFAOYSA-N	476.375	2.602	30	1	JFEF	
Cc1cc2c(cc1O)[C@H](c1ccc(B3OC(C)(C)C(C)(C)O3)cc1N(C)C)N[C@H](C(=O)O)C2	963492599	RWVWAPOVHNPKTQ-UGKGYDQZSA-N	452.360	2.754	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23C(=O)C[C@H](O)[C@@](C)(O)C1	2356398585	WJNMJGWIIFOTSY-VMNYCOOSSA-N	467.606	2.811	30	1	JFEF	
C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H](OC(C)=O)[C@]1(O)[C@H](C=C(C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]1C	2356490996	BTUXYSHCOAGREH-WZXPQXPASA-N	492.565	2.787	30	1	JFEF	
Clc1ccc(N2CCN(c3nc(C#Cc4ccccc4)nc(N4CCNCC4)n3)CC2)cc1	28005564	UYQQZWNQRDLNMZ-UHFFFAOYSA-N	459.985	2.661	30	1	JFEF	
CN(CC1=C[C@@H]2C(=O)C(C(=O)NCc3ccc(Cl)cc3)=CN(C)[C@H]2S1)C[C@@H](O)c1ccccn1	52635184	RYPZLBIMEOFHTL-QNIAMRLHSA-N	499.036	2.988	30	1	JFEF	
N#CCCCN1CCN(C(=S)SCSC(=S)N2CCN(CCCC#N)CC2)CC1	212346590	IYQAMDFHXGWUEU-UHFFFAOYSA-N	470.759	2.823	30	1	JFEF	
CC(C)C(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	253710417	WGSSDMQNVURZHO-HLLBZIHESA-N	466.521	2.805	30	1	JFEF	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@H]2[C@H]1O	2356816330	CZZJQXDFZGNJQI-UQIMIGFESA-N	475.659	2.704	30	1	JFEF	
CN(C)CC(=O)N(Cc1ccccc1F)[C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1	28815967	AMNTXJWKKHCZTE-JOCHJYFZSA-N	460.557	2.953	30	1	JFEF	
C=CC[C@@]1(C(=O)NCCN2CCOCC2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1	36375984	CMJBCUVQBFCXMS-LEAFIULHSA-N	493.604	2.729	30	1	JFEF	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	39286576	RWKMFNKALGKSFN-CYBFZDFUSA-N	480.504	2.739	30	1	JFEF	
C=CC[C@@H](N)c1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1	40505440	JUMYAJWNMOZREJ-VBYHGFAZSA-N	457.596	2.552	30	1	JFEF	
CC(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95715784	OTXCYHZSFZWDPP-YDIMBITNSA-N	476.639	2.865	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1	95797295	PYKGMKSKEBILNH-INNMJMHTSA-N	457.574	2.754	30	1	JFEF	
O=C(Cc1ccncc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3(O)CCCC3)cc1)[C@@H]2CO	95873792	QJCCUDVLOVAXDW-PBWSGDRGSA-N	473.617	2.732	30	1	JFEF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)C1(c2ccccc2)CCCC1	61897407	LPXXEBLWVQCLDY-QHCPKHFHSA-N	451.548	2.866	30	3	JFEF	
Cc1c(/N=N/c2ccc(Cl)cc2)c(C)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	17252514	YPPXRESMIKWDBD-IEGWMVGQSA-N	464.931	2.747	30	1	JFEF	
N#Cc1cccnc1N1CCN(CCCCN2C(=O)C[C@@]3(CCCc4ccccc43)C2=O)CC1	29244504	QZSZGQXOPJEOQG-HHHXNRCGSA-N	457.578	2.889	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@@H](C)CC	82236961	FFLUUXLRVNZUEJ-BULFRSBZSA-N	491.032	2.932	30	1	JFEF	
O=C(c1ccncc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccn4)cc3)[C@@H]2C1	95874067	AYDDHWHJBISHKO-VJGNERBWSA-N	452.558	2.941	30	1	JFEF	
CCOC(=O)c1cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2c1=O	587891338	YZODDAAHBHPWIZ-UHFFFAOYSA-N	458.301	2.888	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@@H]1CCOC[C@H]1F	1772653559	CJBBAOCEBITCOR-QWFCFKBJSA-N	484.507	2.670	30	1	JFEF	
C#CCN(C)C(=O)C[C@@H]1c2[nH]c(=Nc3cccc(O)c3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356538538	HZEPYQPELSMXLW-MRRPDTRWSA-N	483.634	2.911	30	1	JFEF	
C=C[C@](C)(O)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C=CC(C)=C[C@H](CO)CCO	2356546025	WWPCIPLSEBENOX-QIPSTXGNSA-N	450.572	2.863	30	1	JFEF	
COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	2356667016	RKYPLHATGRPXGA-SPWOLLKYSA-N	488.625	2.818	30	1	JFEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(I)cc12	82153887	LDEHBRLTWNLYPK-GIJQJNRQSA-N	499.290	2.810	30	1	JFEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95795248	DRZNMONMJLUVJV-GSLIJJQTSA-N	450.579	2.543	30	1	JFEF	
Cc1ccc(Oc2ccc(N(C[C@H](NCc3cccnc3)C(=O)NO)S(C)(=O)=O)cc2)cc1	96319065	BAFXERACAAFQDU-QFIPXVFZSA-N	470.551	2.612	30	1	JFEF	
Cc1[nH]nc2ccc(-c3cn(-c4ccc(C[C@@H](C#N)NC(=O)[C@H]5N[C@@H]6CC[C@H]5C6)cc4)nn3)cc12	221932795	KAUIGWKBDIPQAI-ZDQHKECQSA-N	466.549	2.810	30	1	JFEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]12CCCC(C)(C)[C@H]1C[C@H]3O[C@@H]2OCCn1cc(CC2CC2)nn1	1857767520	JRMNIPVKPOKUEE-RFKZTKOISA-N	497.636	2.672	30	1	JFEF	
C=C(C[C@H](C)CC)O[C@@H]1OC=C(CO)[C@@H]2C[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@](O)(CO)[C@H]12	2356434082	DDSHTOMOYNUVQR-YLQPMKQMSA-N	474.550	2.876	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701314	ACUKAQUBKAJPEQ-PMAPCBKXSA-N	453.583	2.712	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccn1	95726501	LBPMIICUTGGRBI-FHAGJXEFSA-N	483.634	2.744	30	1	JFEF	
C[C@](CCc1ccc(OCc2nc(-c3c(F)cccc3F)no2)cc1)(C(=O)NO)S(C)(=O)=O	169686483	NXUHPMODLVTUMH-NRFANRHFSA-N	481.477	2.835	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23C(=O)/C=C/[C@](C)(O)C(=O)[C@H](C)C/C=C/[C@@H]3[C@H]1O	238766615	HJBKBQBBQXJUTM-OHHZZXBKSA-N	463.574	2.555	30	1	JFEF	
CN(Cc1nc(C2CCN(Cc3ccccc3Cl)CC2)no1)c1ncc(C(=O)NO)cn1	1857549125	ZQSPKNNSIHIIHA-UHFFFAOYSA-N	457.922	2.648	30	1	JFEF	
C=C1C[C@H](O)[C@H](O)C(C)=CC[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@@H]12	2356490764	VFJIIFXMPRKDFM-WSRHPNDCSA-N	492.565	2.870	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3NCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	28382628	QDMJDGKLXWJUSU-GMAHTHKFSA-N	469.563	2.770	30	1	JFEF	
CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(C)=O)C[C@@]1(C)CN	58582204	MKFCVNAUYVOCCB-RNHXXFPGSA-N	472.517	2.944	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95713507	PLLONVJWAPTKGK-GLDPYIMESA-N	496.583	2.890	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2	95867171	KGVUWEXAXXKJAO-NMMYMHLASA-N	499.633	2.774	30	1	JFEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[N+](=O)[O-]	100727955	MECUZAVIZFOOHO-SFTDATJTSA-N	455.511	2.901	30	1	JFEF	
CC(C)[C@@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C\C=C\[C@@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	100773594	UIINQEVAMDOHAP-KOZUBBIMSA-N	455.551	2.951	30	1	JFEF	endogenous,in-man
C=C[C@]1(C)CCC2=C([C@H](O)C(=O)[C@H]3[C@@]24C[C@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C)[C@H]1O	2356335248	WUGBPACJIDFLLB-PPEBGJBZSA-N	460.567	2.737	30	1	JFEF	
C/C=C(\C)C(=O)O[C@@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@@]34C[C@H](C)[C@H](O)[C@]3(/C=C(/C)[C@H]1O)O4)C2(C)C	146828005	LXAAZEDGZDPXIG-WSTYWUMHSA-N	490.593	2.503	30	1	JFEF	
C=C(C(=O)O[C@@H]1C/C(C)=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]21)[C@H](CO)OC(=O)/C(C)=C\C	238745981	UNBDGQMFPPUTCP-JMVSCBHJSA-N	460.523	2.710	30	1	JFEF	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccs2)c1C	104014126	SCICCUDHPTUVMW-QOJBNDRUSA-N	487.578	2.624	30	3	JFEF	
COc1ccccc1CCNC(=O)c1cnc(NCCNC(C)=O)nc1-c1ccc(C#N)cc1	82159842	TUNGMAFDIUJWND-UHFFFAOYSA-N	458.522	2.544	30	1	JFEF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cccnc3SC)C2)c1	82214102	IYPXWGVOMHQEMK-QUCCMNQESA-N	454.552	2.642	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95713619	DCIXMLKRQFLQTH-STWLZBDKSA-N	492.620	2.946	30	1	JFEF	
O=C(Cc1ccccc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO	95795727	BISIZDHKPGSUTE-UWPQIUOOSA-N	450.538	2.827	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1	95797885	SHFJLLGNFUOVQL-GKAFBRTNSA-N	480.520	2.626	30	1	JFEF	
CC(C)C[C@@H]1NC(=O)O[C@@H](Cc2ccccc2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O	1772655356	VAUXXFOKPJQVFM-BDTNDASRSA-N	459.587	2.893	30	1	JFEF	
CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@H]2C1=CC(=O)[C@]2(O)COC(=O)CC(C)C	2356402652	MRPSUOHFAHSYOP-UBFVSLLYSA-N	480.554	2.851	30	1	JFEF	
CC[C@H](C)[C@@H](NC(=O)NCCc1ccccc1)C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO	26500068	NGYOTYKXPJVPRK-JJEOQYAHSA-N	479.581	2.657	30	1	JFEF	
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](/C=C/c1ccccc1)CC#N	29126895	RMNDMIMZDUFCHM-KMWGMXNCSA-N	459.554	2.953	30	1	JFEF	
C=C(C(=O)OC)[C@H]1C[C@H](OC(C)=O)C2=C(CC[C@H]3[C@@]2(C)CCC(=O)[C@]3(C)C(=O)OC)[C@@H]1OC(C)=O	49020097	OTERBTMTWQHNQT-ACZRPJQJSA-N	490.549	2.854	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccccc1	95709157	JYSCHNUNWNBHFC-MCEYFSPLSA-N	499.677	2.500	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95716757	YSLQAZIAGPBNQE-BKSPAHHJSA-N	492.682	2.821	30	1	JFEF	
C=C1C[C@@H](O)[C@@H](O)C(C)=CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12	254134154	VFJIIFXMPRKDFM-UMPBZRBBSA-N	492.565	2.870	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Br)ncc3[nH]2)cc1	586961922	UDVAEPJMMSSTHH-UHFFFAOYSA-N	470.345	2.968	30	1	JFEF	
CNS(=O)(=O)c1cc(OC)c(OC)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896453	KBEFDFHBNSAGAM-UHFFFAOYSA-N	471.362	2.629	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CNCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	28374315	YCBSBKZAEBKTSY-AVRDEDQJSA-N	469.563	2.627	30	1	JFEF	
CCCCN/C(O)=N/S(=O)(=O)c1ccc(-n2nc(-c3ccc(OC)cc3)ccc2=O)cc1	43120205	NZIIWOHLHTVRGL-UHFFFAOYSA-N	456.524	2.901	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C	82165780	WKCOGVVLDUGWBF-DHIUTWEWSA-N	470.614	2.587	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1	118937030	XSDOAUFXJBFVLE-OLYWGMQSSA-N	486.605	2.707	30	1	JFEF	endogenous,in-man
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC1CCN(c2ncccn2)CC1	1772587419	QAELJMIRDBOASW-UHFFFAOYSA-N	482.552	2.696	30	1	JFEF	
CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(C3=CCN(C(=O)CC#N)CC3)c2)cc1	1857577099	VSHDDKIEQYDAMZ-UHFFFAOYSA-N	451.552	2.643	30	1	JFEF	
CCN1C(=O)N(C[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C	29340129	XJIQVSMHQQCBEO-FQEVSTJZSA-N	450.495	2.883	30	1	JFEF	
O=C(COc1cccc2ccccc12)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	36185322	GHMUZYAVZXWJIP-LEWJYISDSA-N	466.559	2.835	30	1	JFEF	
CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	40867128	DBYNWOSOVYVBOA-ONIAQPFYSA-N	470.467	2.778	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C	82235809	GKWZEGHHQCWDRK-YADHBBJMSA-N	470.614	2.587	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95713612	DCIXMLKRQFLQTH-TYBLODHISA-N	492.620	2.946	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2ncc(C#Cc3cccc(F)c3)cc2C1=O	95727641	WPVOVTUFIPLPCH-YTZAWJCFSA-N	479.552	2.709	30	1	JFEF	
O=C(NOCCO)C1=CC=C(F)[C@@H](F)C1=Nc1ccc(I)cc1F	263620263	BDLJJGJCIWWATJ-CYBMUJFWSA-N	452.170	2.674	30	1	JFEF	in-vitro
N#Cc1ccccc1[C@]1(CCc2ccccc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963217173	OVYLDNHJIHVEAX-VMODYCNZSA-N	451.530	2.916	30	1	JFEF	
CCCCCCCCS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O	1772618596	OFUUVPLNVYBWJU-FKBYEOEOSA-N	485.691	2.815	30	1	JFEF	
COCCNc1cc(NC(=O)N2CCCc3cc([C@H](C)N(C)C(C)=O)c(C=O)nc32)ncc1C#N	1772629886	XENDLIDSVUNZKM-HNNXBMFYSA-N	479.541	2.743	30	1	JFEF	
C=CC(C)(C)[C@]12Nc3cc4c(cc3[C@]1(O)C[C@]1(NC(=O)[C@@H]3CCCN3C1=O)O2)C=CC(C)(C)O4	2356324612	KQSNCKYUOHBTBD-YSQWDHOWSA-N	465.550	2.630	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O	2356746880	XTKJCJCPPRSNNR-QSFZWOONSA-N	462.587	2.635	30	1	JFEF	
CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1	27620731	JNFGHQMVUPZSHL-XPWALMASSA-N	490.645	2.671	30	1	JFEF	
N#Cc1c(-c2ccc(C(=O)NCCN3CCOCC3)cc2)c(C#N)c2nc3ccccc3n2c1N	72175405	MJPVHEPIWJRGAZ-UHFFFAOYSA-N	465.517	2.542	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95734569	YTUJKVHLLCOJEP-ROKPMTFOSA-N	499.633	2.630	30	1	JFEF	
C[C@@](O)([C@@H]1C[C@]2(C)O[C@@]2(C)C(=O)O1)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@@H]3CC[C@@]21C	257628997	XSDOAUFXJBFVLE-CNIUOOJDSA-N	486.605	2.707	30	1	JFEF	endogenous,in-man
Cc1c([C@H](O)CN2CCc3nc(-n4ncc5c(C#N)cccc54)ncc3C2)ccc2c1COC2=O	1857548610	VMPKTXAZPLMKEZ-XMMPIXPASA-N	466.501	2.758	30	1	JFEF	
CO[C@@H]1C2=C(C(=O)c3ccc([C@@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)c(O)c3C2=O)c2c(O)cc(C)cc2[C@H]1OC	2356324402	QXVJOSLNSWQRDN-LAINTUPUSA-N	496.512	2.527	30	1	JFEF	
CC(=O)Nc1cccc(Nc2nc(Nc3cccc(C(=O)NCCN(C)C)c3)n3ncc(C#N)c3n2)c1	28707995	NBSVDPZIOKKIOZ-UHFFFAOYSA-N	498.551	2.733	30	1	JFEF	
C[N+]1(CC(=O)c2ccc(Oc3ccc(C(=O)C[N+]4(C)CCOCC4)cc3)cc2)CCOCC1	36382672	DFZPEKPOSVMALN-UHFFFAOYSA-N	454.567	2.798	30	1	JFEF	
COc1ccccc1NC(=O)N[C@@H](Cc1ccccc1)C(=O)N(CC(=O)NO)CC1CCCC1	58541781	AXXYXJKZPFTSHT-NRFANRHFSA-N	468.554	2.952	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95714685	NPKKQNUCBGIJKV-IEGUWTFLSA-N	479.581	2.890	30	1	JFEF	
CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	103537846	SNGHLUWTFLYPMT-FQGPIHSBSA-N	484.501	2.943	30	1	JFEF	biogenic,in-vitro
CC1(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C/C(=O)C(C)(C)C(=O)/C=C\C1=O	105479933	ZESYLGKHDBKSPD-GKXLIHFYSA-N	496.556	2.882	30	1	JFEF	
COc1ccc(CO[C@@H]2/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C\c3cc(OC)cc(O)c3C(=O)O[C@H]2C)cc1	169319372	PGTDAHNZQKKGDX-NUZQNUGUSA-N	498.528	2.804	30	1	JFEF	
Oc1ccc(CCNc2nc(NN=Cc3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1	299859087	VXGKYFMTTJZAIU-UHFFFAOYSA-N	452.950	2.741	30	1	JFEF	
CC1=C[C@H](C)CC[C@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CC1=O	2356535975	MOZMIKLMMWHPFK-HQMSXXKGSA-N	454.567	2.972	30	1	JFEF	
C=C1[C@]23C(=O)O[C@@H](C)[C@@]2(O)C(=O)[C@@]1(C)[C@H](OC(C)=O)C1=C(C)[C@@]2(C=CC(=O)OC2(C)C)CC[C@]13C	2356718694	DBPLAZICOMCSTQ-DWRSOHJVSA-N	484.545	2.734	30	1	JFEF	
COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccccc4)CC3)c2cc1OS(C)(=O)=O	13528716	GOESGDVEHWUPLH-UHFFFAOYSA-N	487.607	2.585	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2ncc(C#Cc3ccccn3)cc2C1=O	95728540	RGECYGPGWWJCEO-YZIHRLCOSA-N	485.588	2.624	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356451562	JVEUOKCSZLCPOI-DNYIEUIQSA-N	486.605	2.610	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@]2(O)CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356643091	GRKSPXDGNSOVDH-KWYBYVQTSA-N	486.605	2.610	30	1	JFEF	
C=C1[C@H]2C[C@@H]3[C@@](CC2=O)([C@H]2C[C@H]4[C@@]5(C)CN(C)[C@@H](O2)[C@]43CC(=O)[C@@H]5OC(C)=O)[C@@H]1OC(=O)[C@H](C)CC	2356832990	IEIZFLOBYSRIJA-NSIQTXGNSA-N	499.604	2.683	30	1	JFEF	
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn([C@H](/C=C/c2ccccc2)CC#N)n1	29126850	HUUYOGBICCOZPQ-WRBWEIJPSA-N	459.554	2.953	30	1	JFEF	
COc1ccc(CC(=O)N[C@H](N/C(=N/C#N)Nc2cccnc2OC)C(C)(C)C)cc1OC	40949386	XTUREYFOHXLOGV-OAQYLSRUSA-N	454.531	2.677	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95874521	CKCTYAWHDSXKPY-OYUWMTPXSA-N	452.558	2.941	30	1	JFEF	
C[C@@]1(CCC(=O)Nc2c(O)ccc3c(=O)[nH]c(=O)oc23)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@]4(C)C2)[C@H]31	102891643	QPYJCWMWYJIYBV-IYUWUDRUSA-N	466.490	2.625	30	1	JFEF	
O=C(NOCCO)C1=CC=C(F)[C@@H](F)/C1=N/c1ccc(I)cc1F	103521742	BDLJJGJCIWWATJ-MQRKLRRUSA-N	452.170	2.674	30	1	JFEF	in-vitro
Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@H]3[C@H](C(=O)NO)[C@@H]4CC[C@H]3O4)cc2)c2ccccc2n1	1772657616	WQWVTFKKGIYLJY-OLKYXYMISA-N	497.573	2.794	30	1	JFEF	
C=C1CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@H](O)C=C(COC(=O)C[C@@](C)(O)CC(=O)O)CC[C@@H]1O	2356537107	ICNPMMJYCAZGAD-SVTOFERZSA-N	482.614	2.727	30	1	JFEF	
CCOC(=O)CNC(=O)/C=C\C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1	45335001	LOTBSJHRXJPYDK-FDGQHLOUSA-N	458.514	2.800	30	1	JFEF	
N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)[C@H](O)CO)CC3)cc2C2=CCCCC2)n1	95580577	USCISWISWCWWPX-JOCHJYFZSA-N	463.538	2.550	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(C#N)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95728423	WCHXJBHBWWINKY-PMAPCBKXSA-N	485.606	2.862	30	1	JFEF	
COc1ccc([C@@H](O)CNC2=CC(=O)c3c(ccn3S(=O)(=O)c3ccc(C)cc3)C2=O)cc1	101664838	CTCXMGSGTHJVIP-QFIPXVFZSA-N	466.515	2.628	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCS(=O)CC3)c(C)c2)c1C#Cc1ccc(N)nc1	167401649	CIQRRTLQKOJRFG-UHFFFAOYSA-N	459.575	2.596	30	1	JFEF	
CC[C@](C)(O)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@H](C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1	473111580	AHSSGPXZWGCGLY-XHXGQKGESA-N	450.915	2.869	30	1	JFEF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNCCc3ccncc3)C(=O)C[C@@H]1C)C2=O	2356600701	VLYHYHHXRPLIAY-RKNYENMMSA-N	470.909	2.960	30	1	JFEF	
C#CCN(Cc1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1)Cc1ccc2[nH]c(C)cc(=O)c2c1	26656128	HFHWVFIKPXXBIZ-HSZRJFAPSA-N	489.528	2.520	30	1	JFEF	
COc1cc2c(cc1OC)[C@H](Cc1ccccc1)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2	28472342	QLNACVPURHNJCY-PMVMPFDFSA-N	476.577	2.604	30	1	JFEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(/C=N/OC(C)(C)C)c(O)ccc3nc2-1	29048172	WOPSJUWZORPHGO-NNGVJWLTSA-N	463.490	2.934	30	1	JFEF	
CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(OC(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N	40915172	IYGJDXOZUZRYTE-JQHSSLGASA-N	452.477	2.830	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCC2)Oc2cc(C#CC(C)(C)O)ccc2S1(=O)=O	95701707	ABVNQTLZZFSGPC-NMMYMHLASA-N	492.682	2.700	30	1	JFEF	
C[C@H](O)[C@@]1(C2=CNc3nc(N)nc(O)c3N2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963187033	HGKZIMPXHLVBBT-BIUIGEDTSA-N	455.522	2.842	30	1	JFEF	
COc1ccc(Cc2c(Cc3cc(OC)c(O)c(OC)c3)nc(N=C3NC(=O)N(C)C3=O)n2C)cc1	1772644655	YKARLKWORPXBEI-UHFFFAOYSA-N	493.520	2.545	30	1	JFEF	
N#Cc1cccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](OC(=O)NCc5ccccc5)CO[C@@H]43)n2)c1	2356831608	JRAWKFNFWFDNPP-SSGKUCQKSA-N	457.490	2.888	30	1	JFEF	
CCCSC1=C(SCCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@@H]5OC[C@@H]2N53)N4C)C1=O	43100452	VNRNXGNHLYUMTB-TUHOXISRSA-N	478.636	2.519	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95699884	FREIDSZYMCYVTM-DNRQZRRGSA-N	485.650	2.990	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95702058	OAVXYRMNHNLVHA-DNRQZRRGSA-N	492.682	2.965	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccn2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	95726503	LBPMIICUTGGRBI-RNHFSVANSA-N	483.634	2.744	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95727644	WPVOVTUFIPLPCH-HOOSLVGPSA-N	479.552	2.709	30	1	JFEF	
C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@]1(O)CC[C@]2(O)[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C	255272715	VDCIPKUZTPZQCX-CPWQNQIVSA-N	486.605	2.851	30	1	JFEF	
CCn1c(N=CN(C)C)c([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(O)nc1=O	587581931	JSKFIMZCEOOMPX-OXQOHEQNSA-N	450.451	2.599	30	1	JFEF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCC=CCCN3CC(F)(F)C[C@H]3C(=O)N2)CC1	1857628790	ILIUGTOFZHVHFM-ROUUACIJSA-N	478.927	2.588	30	1	JFEF	
CCNC[C@](O)(CCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@H](O)[C@@H](C)N2)[C@H](CC=O)C1)CC(=O)O	2356663396	DPFPZXRVXHBHNL-BEZYWTEVSA-N	454.652	2.875	30	1	JFEF	
C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H]2O[C@@H]2[C@]2(O)CC=CC(=O)[C@]12C)[C@H](O)C[C@@]1(C)O[C@]1(C)C=O	2356669362	YOMTUJJZOCEQSK-XTSIMSETSA-N	466.574	2.981	30	1	JFEF	
C=C(C)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cccnc1	28355326	NIACYCIOHPNBOW-OAQYLSRUSA-N	462.579	2.885	30	1	JFEF	
O=C(NO)C1(S(=O)(=O)c2ccc(N3CCC(c4ccccc4O)CC3)cc2)CCOCC1	49047879	FSVPEOOPDJVOOW-UHFFFAOYSA-N	460.552	2.605	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]12C	118933332	WEGNFRKBIKYVLC-ICXLQUDGSA-N	476.541	2.846	30	1	JFEF	
N#Cc1ccc(COC2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	169323134	ILDYHFQYTRABSG-DEOSSOPVSA-N	453.493	2.997	30	1	JFEF	
CCO[P@@](C)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO	1857546322	UFKOKOOBHYFYGR-HHHXNRCGSA-N	465.220	2.889	30	1	JFEF	
CC1=C(CO)C[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@H]5O[C@H]5C(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O	2356617752	PZOXBHIFVFJKSK-KIBXWFOXSA-N	486.605	2.564	30	1	JFEF	
CC1(C)[C@@H](O)CC[C@@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@@]1(C)C(=O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)C(=O)C3=O	2356728435	JLZBFBIKPBNFQN-VDVWEHARSA-N	472.578	2.700	30	1	JFEF	
NN/C(=N\S(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1)Nc1ccc(Cl)cc1	6010076	RIRLASHQKOJUFP-UHFFFAOYSA-N	470.985	2.854	30	1	JFEF	
CCC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c2oc2ccccc23)CC1	27899999	YOYJQOVLONZRHH-FQEVSTJZSA-N	499.637	2.935	30	1	JFEF	
COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1C[C@@H]3O	255200202	BLYISEBTSCBMSM-FDHMYVEASA-N	490.637	2.987	30	1	JFEF	
C=C1[C@H](O)CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(C)=O)C[C@@H]([C@H](O)[C@@H]12)C3(C)C	257458109	JTBBGPIYDSKLLQ-LSRJNKFBSA-N	478.582	2.852	30	1	JFEF	
Cc1ccc([C@@]2(CC#N)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)o1	963702425	JMTIAVJGWOYXLN-AOJNWGRGSA-N	459.502	2.859	30	1	JFEF	
COC(=O)C[C@H]1[C@]2(C)C(=O)C=C[C@@]3(C)CO[C@H]([C@H]23)[C@H]2O[C@H]3C[C@@H](C4=CCOC4=O)C(C)=C3[C@]21C	2356605170	VSEUTWNXQLVTDI-OXPILYLRSA-N	468.546	2.939	30	1	JFEF	
C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OCC)CCCC=C2N(Cc2ccc3c(c2)OCO3)C1=O	169341598	AMWZFDPFZJGNDH-CJAUYULYSA-N	452.507	2.521	30	3	JFEF	
O=C1/C(=N\NC(=S)NCc2ccccc2)c2cc(OC(F)(F)F)ccc2N1CN1CCOCC1	40405055	NXJOXDBDGRFOEL-DIBXZPPDSA-N	493.511	2.590	30	1	JFEF	
CC(C)=CC(=O)O[C@@H]1/C=C/[C@@](C)(CC[C@H](O)C(C)(C)O)C/C=C(/CO)C(=O)/C=C/[C@@]1(C)O	40894205	GFAQUYIQNBAVAL-ZLXIREJGSA-N	450.572	2.538	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95727975	BVBOWNKSLWXRAM-MZLICYQSSA-N	499.633	2.774	30	1	JFEF	
CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1	95796950	YGJZTJCUYCBWQH-SGIRGMQISA-N	452.576	2.506	30	1	JFEF	
O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCN(Cc4cccnc4)CC3)cc2)cc1)NO	13531626	UDUAOYPQRSHOQL-KPKJPENVSA-N	471.561	2.852	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95699941	WQMPEIVAODBJSG-WOIUINJBSA-N	479.643	2.514	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95797323	PYKGMKSKEBILNH-VBOOUTDYSA-N	457.574	2.754	30	1	JFEF	
CN1CCN(/N=C/c2c(-c3ccccc3)n(S(=O)(=O)c3nccn3C)c3ccccc23)CC1	96917782	JYGZYVXCQNPUHD-NLRVBDNBSA-N	462.579	2.860	30	1	JFEF	
CC1=C[C@H]2[C@]3(O)[C@H](C)C[C@]4(OC(=O)Cc5ccccc5)[C@H]([C@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C	261117849	JAMGGIDPOXFRAM-XGKXDQIJSA-N	466.574	2.753	30	1	JFEF	in-vitro
CN1CCN(CCCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2S(=O)(=O)c2ccc(C#N)cc2)[C@@H]34)CC1	474609868	WKVDXIPYIOPDQF-CRJMXQGDSA-N	499.725	2.839	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCc1ccccn1)=C\CC[C@@]1(C)O[C@@H]21	1772643284	LYMOSRVRADMJMX-WWSFUEOISA-N	454.523	2.777	30	1	JFEF	
C#CCNC(=O)C[C@@H]1c2[nH]c(=Nc3cccc(O)c3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356308284	IUQYIMOCTCOGFU-PWMVDUFBSA-N	469.607	2.569	30	1	JFEF	
C=C1[C@]2(C(=O)OC)[C@H](OC(C)=O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(O)C3=CC(=O)OC(C)(C)C3=CC[C@@]12C	2356718864	IIIVMNUBQBBBCC-IGIKKONNSA-N	472.534	2.592	30	1	JFEF	
COC(=O)c1[nH]c2c(c1C(=O)OC)[C@]13C[C@H]1CN(C(=O)c1cc4cc(OC)ccc4[nH]1)C3=CC2=O	1484204	YCPVLQOPAVUTAO-UOXLDJKESA-N	475.457	2.572	30	1	JFEF	
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC[C@@]1(C)N	71280873	UIVAXZBTHUGNRY-GMSPJADCSA-N	489.454	2.821	30	1	JFEF	
CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82084410	DZNOSWSDDNUAFE-KRWDZBQOSA-N	490.563	2.600	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95700885	TYSYYWYRZGEHPF-KHCICDEESA-N	479.577	2.579	30	1	JFEF	
CN1c2ccc(NC(=O)CCCC(=O)NO)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)[C@H]21	473119340	ASDVCJOUIHLERK-QHCPKHFHSA-N	463.494	2.635	30	1	JFEF	
CCn1c(N=CN(C)C)c([C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)nc1=O	587760245	ODZPMMALUPRPFV-QLJPJBMISA-N	452.328	2.715	30	1	JFEF	
CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NO)CC4)cc3)n2)cc1	1857631177	LDXHVMJUDUJYMQ-UHFFFAOYSA-N	482.566	2.981	30	1	JFEF	
CC[C@H](C)[C@H](C(=O)c1cc(C(=O)C(C)C)c(O)cc1O)[C@@H]1C[C@H](O)[C@]2(O[C@@H]2CC)[C@@H](O)O1	2356712776	NWYMHIQKVQKIAG-TXIJKSIOSA-N	450.528	2.797	30	1	JFEF	
CC[C@H](C)[C@H](C(=O)c1cc(C(=O)C(C)C)c(O)cc1O)[C@@H]1C[C@H](O)[C@]2(O[C@H]2CC)[C@H](O)O1	2356712777	NWYMHIQKVQKIAG-VQPHWFDCSA-N	450.528	2.797	30	1	JFEF	
COc1ccc(-n2nc(C#N)c3ncn(-c4ccc(-c5ccccc5S(N)(=O)=O)cc4)c(=O)c32)cc1	14950497	PZLTVVGYKMLOSY-UHFFFAOYSA-N	498.524	2.766	30	1	JFEF	
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccccc2)c1	14952243	IDHGAQOVWWBGFK-UHFFFAOYSA-N	489.605	2.923	30	1	JFEF	in-vitro
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(F)cc1)O2	95708337	UMRAQKUNEBUMBT-YDIMBITNSA-N	469.557	2.571	30	1	JFEF	
C[C@H]1CCCCN1CC#CCNC(=O)c1ccccc1C(=O)NCC#CCN1CCCC[C@H]1C	98083131	QZZIXPIFHAAJHA-PSWAGMNNSA-N	462.638	2.902	30	1	JFEF	
CC(=O)NC1=CC(=O)c2ccc(-c3[nH]c(C(=O)N4CCOCC4)cc4c5ccccc5nc3-4)nc2C1=O	101033449	RMUOGNAYNYKICO-UHFFFAOYSA-N	495.495	2.601	30	1	JFEF	
COc1cc2c(cc1OC)[C@@H](/C(C)=N/NC(N)=S)N(S(=O)(=O)c1ccc(C)cc1)CC2	103195653	WTHCWYGVEBNHFD-RXULLKCLSA-N	462.597	2.509	30	1	JFEF	
CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1F	219309672	MQUCJSMVHXVYQA-SUWCGCSTSA-N	459.518	2.727	30	1	JFEF	
CO[C@]1(C)C(=O)N(C)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc21	221916697	VOMLKWFKYGKCKW-ROKBRDKBSA-N	458.562	2.883	30	1	JFEF	
COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3C#N)C[C@]21C	299819362	BVOUEEBYJNLHOR-ZWLNRFIDSA-N	457.479	2.872	30	1	JFEF	
N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccccc1Br	473154621	JKZNUOGCVOJKGA-ODCIPOBUSA-N	473.247	2.935	30	1	JFEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)NCCc1ccc(Cl)cc1	1857770157	UADZAPZOWIFSRT-QMFSFYERSA-N	483.992	2.955	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)C=C[C@](C)(O)C1=O	2356481998	DTAVTQJLWLBHID-ZLMVQUGESA-N	479.573	2.521	30	1	JFEF	
C[C@](O)(C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O)c1ccccc1	142908624	YLALDPZXHDFNQM-CUNXSJBXSA-N	458.514	2.520	30	1	JFEF	
C=C1NC(=O)C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)=CN1Cc1nc(CC)no1	587891030	KKVMNKXCUFXVFI-UHFFFAOYSA-N	460.321	2.588	30	1	JFEF	
C=C1CC[C@]2(OC1)O[C@@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@@H]2C	2356560392	YDCAYRNXFGXGAJ-PFGATFPPSA-N	460.611	2.835	30	1	JFEF	
C=C1C[C@@H]2[C@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C	2356688810	NETXGRNQKFELFY-DNWYAZQHSA-N	470.518	2.815	30	1	JFEF	
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](CC#N)CCc1ccccc1	29126799	OEYBHIGZLOCAEO-FCHUYYIVSA-N	461.570	2.872	30	1	JFEF	
N#CCNC(=O)[C@H](CS(=O)(=O)Cc1ccccc1)NC(=O)c1ccc(-c2ccccc2)cc1	82064680	BLIIRKBSRVMJLS-QHCPKHFHSA-N	461.543	2.707	30	1	JFEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)[C@H](C)Oc3cccnc3-4)NC(=O)NC1=O)C2	96173753	AVFGPILHNKXGGS-DEXQXJORSA-N	494.507	2.796	30	1	JFEF	
CC(C)=CCC/C(C)=C\CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@@H]12	137290536	WJEJAUNPLGBEGH-BNRWFSMDSA-N	488.625	2.984	30	1	JFEF	
CS(=O)(=O)c1ccc(OC2CCOCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1	53296801	QETFEWXEKGEZHJ-UHFFFAOYSA-N	487.553	2.621	30	1	JFEF	
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCC[C@@H](N)C(=O)O)C(=O)O	66122819	FEZJAPLEDLNSPX-RTBURBONSA-N	457.612	2.955	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(C#N)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95728434	WCHXJBHBWWINKY-PNCHPQGNSA-N	485.606	2.862	30	1	JFEF	
N#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3C[C@H](c1ccc(C(F)(F)F)cc1)N2	1857747663	FRWWBIRHAWZLON-OAHLLOKOSA-N	472.379	2.579	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23OC(=O)C=C[C@](C)(O)C1=O	2356481996	DTAVTQJLWLBHID-MOMGDMKPSA-N	479.573	2.521	30	1	JFEF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cccnc3SC)C2)c1	82214100	IYPXWGVOMHQEMK-UYAOXDASSA-N	454.552	2.642	30	1	JFEF	
COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](C(=O)c3cccc(C#N)c3)C[C@]21C	84619288	CRWFKZALVDZGQH-ASOMPUMUSA-N	495.528	2.789	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2ncc(C#Cc3ccccc3F)cc2C1=O	95701836	BOOFTXQBSTYLBJ-YTZAWJCFSA-N	479.552	2.709	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)Cc1ccncc1	95703400	QOTUJOKKRIHCTO-ISJBWFOZSA-N	485.588	2.624	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(C#CC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95711956	MLSJCVGYVMMRSC-DNVFCKCGSA-N	476.639	2.865	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@H]3[C@H]4CN(C(=O)c5ccccc5)CC(=O)N4[C@H]3CO)cc2)c1	95869632	IQFTVPZAERFMNC-PBWSGDRGSA-N	466.537	2.906	30	1	JFEF	
N#Cc1nc(N)cnc1-c1ccc(-c2ccc(C(F)(F)F)cc2S(=O)(=O)NCCO)cc1F	224799802	IKYPIGKRAMWHIH-UHFFFAOYSA-N	481.431	2.693	30	1	JFEF	
C=CCn1c(=Cc2cccc(Br)c2)c(O)nc(=Cc2cc(OC)c(OC)c(OC)c2)c1=O	299856051	HBWFJDUECGFVPL-UHFFFAOYSA-N	499.361	2.581	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(NC(=O)CN2CCNCC2)cc1	587885892	FXFREGPIUKDUAP-UHFFFAOYSA-N	459.377	2.548	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@H](C=CC[C@@H](C)C(=O)[C@@H](O)C=C[C@H]3OC(C)=O)[C@H]1O	2356311681	LGUWUUGGFZWXPA-ADHNPNMZSA-N	493.600	2.527	30	1	JFEF	
C=C1C[C@H]2O[C@@H]([C@H]3[C@H](C(C)(C)OC(C)=O)[C@@H](OC(C)=O)C=C(C)[C@H]23)[C@@]2(C)O[C@@]1(O)C[C@@H]2OC(C)=O	2356437463	SYJPWVKJMBTNBD-NJMPQOGSSA-N	492.565	2.595	30	1	JFEF	
CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@H]5O[C@H]5C(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356515785	ZTIAIZCUUGPRQU-RWBXJDHFSA-N	486.605	2.564	30	1	JFEF	
COc1ccccc1C/N=C(\O)c1c[nH]c2ccc(S(=O)(=O)N[C@@H]3CCCCN=C3O)cc2c1=O	34858003	JCPWDLJBUMGCKG-HXUWFJFHSA-N	498.561	2.829	30	1	JFEF	
CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@@]23O)C1=O	35024516	JAMGGIDPOXFRAM-ZGRIITNXSA-N	466.574	2.753	30	1	JFEF	
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccco2)c1	64548927	IVBOJRZWKLEJOD-UHFFFAOYSA-N	479.566	2.516	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C	82165368	KUVWWVHZBSJKRX-GOTSBHOMSA-N	484.641	2.896	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1F)O2	95714717	ROYAUFBBXZCIOU-IMWIBFENSA-N	469.557	2.571	30	1	JFEF	
CC(C)(O)[C@@H]1O[C@@H]2CC[C@]3(C)[C@](O)(CC[C@@H](CC(=O)c4ccccc4N)[C@@]3(C)C(=O)O)C2=CC1=O	2356490356	FLJLRZIYKVLJIA-GVFNNGPJSA-N	485.577	2.908	30	1	JFEF	
CC[C@H](C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C)C(=O)[C@]2(C[C@@H]3[C@H](CC[C@]3(C)O)[C@](C)(O)C2)C1=O	2356619838	VMINWDBAIDFTHZ-QRKOHMGISA-N	476.610	2.882	30	1	JFEF	
N#Cc1ccc(-c2cccc(S(=O)(=O)N[C@H]3CC[C@H](n4cc(F)c(N)nc4=O)C3)c2)cc1	49785573	KELPRHDOHKXRLA-ROUUACIJSA-N	453.499	2.575	30	1	JFEF	
CCN(CC)CCN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	82155904	AGCIFCZNUAIURL-PCLIKHOPSA-N	483.554	2.789	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95568951	GTSPAKWKCHFBPM-JXALWOEJSA-N	499.633	2.774	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95712161	DWRMQAPFHVFCQV-DCLXLUIPSA-N	499.633	2.630	30	1	JFEF	
CO/N=C/c1c2ccc(N(C)c3ccnc(Nc4ccc(C)c(S(N)(=O)=O)c4)n3)cc2nn1C	1857641096	VCJVVWBOXCQVDJ-DHRITJCHSA-N	480.554	2.811	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95874524	CKCTYAWHDSXKPY-GMQQYTKMSA-N	452.558	2.941	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C=O)C1	137393334	OABPKWQYMBTGLP-DNPMDDLHSA-N	484.589	2.530	30	1	JFEF	
COc1ccc(Cl)cc1C#Cc1cnn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	587919862	ZIBBRWMSJMKONN-UHFFFAOYSA-N	457.939	2.955	30	1	JFEF	
C=C(C)C(=O)CC[C@H](C)[C@H]1CC[C@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CCC(C)=C[C@@]12C	2356800689	RDBHVMQWIPRIFR-NVKXDVOGSA-N	480.642	2.896	30	1	JFEF	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4[C@H](O)CCC[C@]4(C)[C@@H]3CC[C@]12C	2356800946	RGQVZPRFMDWMFZ-MAMKPPPQSA-N	464.643	2.883	30	1	JFEF	
O=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccn1)NO	40764450	VMVICLVVTRYDPA-SFHVURJKSA-N	477.359	2.715	30	1	JFEF	
C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C(CC[C@H]3[C@@]2(C)CCC(=O)[C@]3(C)C(=O)OC)[C@@H]1OC(C)=O	49020100	OTERBTMTWQHNQT-QFOQGJIRSA-N	490.549	2.854	30	1	JFEF	
CNC(=N)N[C@@H]1C=CCC[C@@]12C#CC[C@H](Cc1ccc(O)c(OC)c1)[C@@H](OC(C)=O)C[C@@H](O)CC2	85628254	CXPICPWOJVOJGA-JNBPYHGNSA-N	483.609	2.878	30	1	JFEF	biogenic,in-vitro
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@@H]4CCO[C@H]4O3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1	103294969	BUBXHOXEGBNWPX-QDJULPHKSA-N	494.581	2.776	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@@H](OC(=O)[C@]4(C)O[C@H]4C)[C@@H]12)[C@@H](OC(=O)[C@@H](C)CC)[C@H]1O[C@@]31C	523041976	ZJRIOUREULEGSG-ZXVXOCJFSA-N	460.523	2.639	30	1	JFEF	biogenic
C=C1CO[C@]2(O)C[C@H](C)[C@@H]3C[C@H](O)[C@](C)(O)[C@H](OC(=O)CCCCCCCCC)[C@H]3[C@@]12O	2356454356	IXJCXBMYVAABOI-BAEYRXCPSA-N	454.604	2.833	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@]2(C)C3=C(C[C@@H]2O)[C@@H]2C[C@@H]4O[C@]45[C@H](O)[C@H](O)CC(=O)[C@@]5(C)[C@H]2CC3)C1	2356499109	RYLWKUXPXHPXJX-SBLMPHESSA-N	486.605	2.610	30	1	JFEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC[C@H]1C(=O)OC[C@H]1OC(=O)CCCC(=O)O	64550109	HZSGEWUDGXUAQJ-SRDFVQEBSA-N	466.571	2.848	30	1	JFEF	
CCCCCCCCCCCCCC(=O)[C@H](O)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)O)C(C)C	138061765	JAVUAZAUZQMQEQ-DLTYFMDKSA-N	499.693	2.718	30	1	JFEF	
C=C1NC=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)C(=O)N1Cc1noc(CC)n1	587891227	UHZPVCWZEZBESR-UHFFFAOYSA-N	460.321	2.588	30	1	JFEF	
CC(C)[C@@H]1C(=O)C(C(=O)C=CC=CC=CC=CC=C[C@H]2O[C@H]3C[C@@H](C)O[C@@H]3[C@H]2O)=C(O)N1C	2356321009	GHUJEWRHDMLFCN-STOLAUFXSA-N	455.551	2.951	30	1	JFEF	
CC(C)CC[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C	2356456114	RVMAVGROMRTERF-NOIOJPFMSA-N	464.643	2.595	30	1	JFEF	
C=CCC[C@@H]1CCC[C@]2(CCC[C@H](CCCNC(=O)[C@@H](C)[C@H](O)CNC(=O)CCOC)O2)O1	2356588730	DXEYXEKGPLFLIK-UDCDXJBOSA-N	468.635	2.833	30	1	JFEF	
C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)CO[C@@H]4CCC(=O)N4)[C@H]2[C@H](O)C[C@H]1C3	2356640244	UDIMVRVKHIXRQH-UPEZZJQOSA-N	459.583	2.900	30	1	JFEF	
C=C1C[C@H]2C(=O)N(Cc3ccccc3)C(C(=O)OCC)(C(=O)OCC)[C@@H]1N2C(=O)OC(C)(C)C	13828856	BQYWXIXYGJWIGM-RBUKOAKNSA-N	472.538	2.828	30	1	JFEF	
O=C(O)CN1C[C@@H](c2ccccc2)SC[C@H](NC(=O)[C@@H](CS)Cc2ccccc2)C1=O	26267855	NJJAYVBTDLODRZ-AABGKKOBSA-N	458.605	2.661	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2cn(CC)c3ccc(C(=O)O)cc23)C(=O)O)cc1	40975218	PUPDDLPRSSGEEM-NRFANRHFSA-N	484.530	2.736	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95708621	IBWQKZVMTHJIOS-SXWKCWPCSA-N	493.670	2.904	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95797329	PYKGMKSKEBILNH-BXTSTYNKSA-N	457.574	2.754	30	1	JFEF	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccc(Br)cc12	2356718803	GXPQEDBRIAXLLL-AXRVMRSRSA-N	470.371	2.716	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@@](O)(COC(C)=O)CC/C=C(/C)CC/C=C(\C)[C@H]2O	169297351	KOXLNTVHCAHJPE-NWJNADQWSA-N	450.528	2.528	30	1	JFEF	
CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C=O)CC3)c(F)c2)c1C#Cc1ccc(NC)nc1	169700689	KCHBOMPUBLXVEX-UHFFFAOYSA-N	490.514	2.735	30	1	JFEF	
CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)c(F)c2)cc1C#N	169709134	TXKVDXAWFGASKU-SKSZBOKFSA-N	480.565	2.849	30	1	JFEF	
CS(=O)(=O)c1cc(-c2cc(F)c(C[C@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1C#N	219310204	APWWFYPMQQAZJM-OMKFPNQOSA-N	484.528	2.598	30	1	JFEF	
CC(=O)O[C@@H]1C=CC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C	2356363531	MPKIEAMIIFXNDQ-JMYXXJMZSA-N	488.533	2.723	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@]2(O)CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356643092	GRKSPXDGNSOVDH-UWEBJXSYSA-N	486.605	2.610	30	1	JFEF	
CO[C@H]1CC2(C=C(Br)C(=O)C(Br)=C2)C2=C(N1)C(=O)c1[nH]cc3c1C2=NCC3	2356864674	VYAPRIZSGFIMNX-NSHDSACASA-N	493.155	2.903	30	1	JFEF	
CCCCCCCCCCCCN[C@H](CCC(=O)N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O	66123446	HQDXDMGSWLFKSN-ZCNNSNEGSA-N	487.638	2.882	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32C)C1	95810547	DASIIWZHZVHTSC-NAPILNLDSA-N	484.589	2.674	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5C(=O)CCC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	138252404	XIQHFYLSBZLWQD-FGLUZVFASA-N	486.605	2.946	30	1	JFEF	
COc1ccc(F)c(-c2noc(COc3ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc3)n2)c1	169686484	PYIAERRORJFKAC-QFIPXVFZSA-N	493.513	2.705	30	1	JFEF	
C/C(=N\N=C1NC(=O)CS1)c1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1	1857547536	AVDHJOWUKDWAGA-WSDLNYQXSA-N	456.505	2.537	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	2356465050	YTQVCBMLJUWKIU-YJEQYUMQSA-N	474.598	2.729	30	1	JFEF	
CNC[C@@H](C)CCCCCC(=O)CC(=O)C=C(CO)c1cc(OC)c(O)cc1CC1=CN[C@@H](N)C=C1	2356873890	YJXWUVJJJPDWKX-HMILPKGGSA-N	499.652	2.981	30	1	JFEF	
CS(=O)(=O)c1ccccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1	13444529	PMCYJSRQOFQRLF-UHFFFAOYSA-N	493.589	2.661	30	1	JFEF	
N#CCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82192503	IFDOCNBICHSHPR-DHIUTWEWSA-N	478.549	2.519	30	1	JFEF	
CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O	104346495	CRUDRJXGVZHSBB-OAQYLSRUSA-N	458.603	2.567	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCCN2CCNC(=O)C2)cc1	587885950	GXCHISLAMQVQHN-UHFFFAOYSA-N	460.361	2.514	30	1	JFEF	
CS(=O)(=O)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)C1CCCC1	26731325	ARFFCGXUOISSHZ-UXHICEINSA-N	457.637	2.521	30	1	JFEF	
N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2n1	38429926	KZZVXFSBZCRNEP-BSIFCXSSSA-N	459.506	2.531	30	1	JFEF	
N#Cc1ccc(Cn2cc(CN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1	64459444	DNKQXMUFRLYJES-RUZDIDTESA-N	490.518	2.620	30	1	JFEF	
COC(OC)C(=O)[C@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	2356342987	IUIYEHXOIMMQJY-IWAGKZRVSA-N	496.547	2.993	30	1	JFEF	
Cc1c(/N=N/c2ccc(Cl)cc2)c(C)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	17252519	YPPXRESMIKWDBD-AUGLQEBPSA-N	464.931	2.747	30	1	JFEF	
Cc1cc(COc2ccc(CCN3[C@@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1	28569531	OZLFXWYCUHTSQI-JOCHJYFZSA-N	455.536	2.574	30	1	JFEF	
O=C(CCCCC[C@H](NC(=O)c1cc2c(O)cccc2[nH]1)C(=O)NCc1ccccc1)NO	40577087	FJWBETHOFXKFAX-IBGZPJMESA-N	452.511	2.744	30	1	JFEF	
COc1ccc(N/C(=N\C(=O)c2ccccc2)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc1	40874526	GYCDCNSLOYHGLU-QHCPKHFHSA-N	491.592	2.897	30	1	JFEF	
CC1(C)C/C(=N\NC2=NCCN2)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21	45320921	JBJUKRZJHBFMFH-ZVHZXABRSA-N	478.003	2.784	30	1	JFEF	
C=C1[C@@H]2C[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@@H]1[C@H]2[C@@H](C=O)OC(C)(C)[C@H](CO)[C@@H]1OC(C)=O	95486233	ZNZWERKVRGGUNX-CZCUOFMZSA-N	488.533	2.520	30	1	JFEF	biogenic,in-vitro
COCCOc1cc2ncnc(NC3=CC(=O)C(OCc4cccnc4)=CC3=O)c2cc1OC	101132255	HSVARJCHTHWILA-UHFFFAOYSA-N	462.462	2.607	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(CNc4ccc(F)cc4)nn3)CC(=O)[C@@]21C	169351053	BNSWJYGJTKAJBA-FRNVCZFRSA-N	454.502	2.808	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@](O)(CCNC(=N)NC)[C@@H]2C1	2356460796	KBAYZSNCMFKTKJ-JPVXGUOTSA-N	454.615	2.680	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@H]2C(C)(C)C(=O)CC[C@@]21C	3978914	CDTMPWYDQKWYFT-KVJCSQEISA-N	476.566	2.992	30	1	JFEF	in-vitro
C[C@@H](c1ccc2c(c1)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2(O)CC=CC(=O)[C@]12C)[C@@H]1CO[C@@H](O)[C@@]2(C)O[C@@]12C	70454205	LRFATUKTWNNSFI-XZDJWJCLSA-N	466.574	2.996	30	1	JFEF	biogenic,in-vitro
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701838	VGIKUUFPOPGEGA-QQMNAOGKSA-N	462.550	2.709	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2	95709023	GLLAPJCJHMCGHM-YOSAUDMPSA-N	478.593	2.549	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C	95713071	BXGAEJXKIUJUTL-YZZKKUAISA-N	460.571	2.556	30	1	JFEF	
N#Cc1cccnc1N1CCN(C(=O)c2cccc([C@H](O)c3nnc(O)c4ccccc34)c2)CC1	653780416	XDHIKOVGCSINSB-QHCPKHFHSA-N	466.501	2.646	30	1	JFEF	
C=C[C@]1(C)CC[C@@H]2[C@@](C)(CC[C@H]3[C@](C)(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CCC[C@@]23C)O1	2356673927	RWOAZASDEROKIH-CPQYPROBSA-N	468.631	2.539	30	1	JFEF	
C[C@H]1[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@@H](C)C(=O)[C@H](CO)CC=C[C@@H]3[C@H]2O[C@@]12C	2356689368	GLCQILWZXNNVNR-SAOROZGCSA-N	481.589	2.603	30	1	JFEF	
CC[C@](C)(O)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@]4(O)[C@@H](C(=O)O[C@@H](C)[C@H]4C)[C@H]3C2=CO1	2356694658	AHSSGPXZWGCGLY-QJXRAQQXSA-N	450.915	2.869	30	1	JFEF	
COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCC#N)c([N+](=O)[O-])cc1OC	4041876	GTGINPQEQYRWCX-IFMALSPDSA-N	467.482	2.800	30	1	JFEF	
O=C(NO)c1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(F)cc2)c1	1857760403	BNPSYHDZOHLNKC-QFIPXVFZSA-N	496.520	2.954	30	1	JFEF	
C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@H](C)C(C)=O)OC(=O)C=C(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2356807385	WHTBJIYWMRAEIS-VOPAOBDFSA-N	484.630	2.934	30	1	JFEF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCC#N)c(OC)c1OC	4041850	AHMMSNHAHKDQDC-FPOVZHCZSA-N	452.511	2.900	30	1	JFEF	
COC1=CC2(C=C(OC)C1=O)CC[C@H]1c3c(cc(OC)c(O)c32)CCN1S(=O)(=O)C(F)(F)F	84669801	BQNWDGNXIBXJIH-LBPRGKRZSA-N	489.468	2.825	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95712028	GTSPAKWKCHFBPM-YOSAUDMPSA-N	499.633	2.774	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(OC(=O)c2ccc(OC)cc2)[C@H]67)[C@@H]1O	101127606	WGDLYNPEVXAGLZ-UHIPMTQSSA-N	463.574	2.987	30	1	JFEF	
N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(OCCN5CCOCC5)cn4)c3)n2)c1	204033205	QWPIOCUTERMEOV-UHFFFAOYSA-N	494.555	2.998	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@H]1C[C@H]1c1cnc[nH]1	1772626010	KPTDEDHZEHJTAW-PLMTUMEDSA-N	488.527	2.822	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=CC(=O)[C@H](C)[C@@H]3C2)O[C@H](C)[C@H](O)[C@@H]1OC(C)=O	2356407583	FODVNDDYCDJSKD-QBZCPUCVSA-N	466.571	2.948	30	1	JFEF	
C=C(C)C(=O)CC[C@H](C)[C@@H]1CC[C@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CCC(C)=C[C@H]12	2356637783	FUKSLTWQOHMTIM-CINFLHMKSA-N	466.615	2.506	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C	82165422	PQQPMCMFWSLDKO-GMAHTHKFSA-N	470.614	2.506	30	1	JFEF	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4OC)cc3)[C@@H]2C1	95873902	IKHAPNKTARGEJT-BFLUCZKCSA-N	468.619	2.669	30	1	JFEF	
CCN(CC)c1ccc2cc(-c3nc4sc(S(=O)(=O)/N=C/N(C)C)nn4c3C#N)c(=O)oc2c1	103188809	PPAQHYBJMJXYMX-FSJBWODESA-N	499.578	2.561	30	1	JFEF	
COc1cc(O)c2c(c1Br)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/[C@@H](C)[C@H](C)OC2=O	169332795	USDHTKSIWUPLBE-MYFVSXFNSA-N	455.301	2.609	30	1	JFEF	
COC(=O)[C@H](C#N)/C(=N/c1ccc2oc(C)cc2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O	169719048	OCSBLCNXYUFLSM-RTWAWAEBSA-N	493.564	2.677	30	1	JFEF	
CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc4c(c3)CNC4=O)n2)CC1	222094837	ZZZCJPNLVAXXNC-UHFFFAOYSA-N	479.541	2.609	30	1	JFEF	
C[C@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CC2(F)CCOCC2)C3=O)C[C@@H](C)[C@@H]1O	473198638	TUGJCDOGUMSLMM-PJODBVHJSA-N	454.546	2.608	30	1	JFEF	
C[C@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1	103740463	REASRCOIQSZCON-UIOAUKAKSA-N	493.516	2.672	30	3	JFEF	
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)Nc2nc(CC(=O)NO)cs2)n1	28458854	ZABQHWUKKILDGH-UHFFFAOYSA-N	470.507	2.888	30	1	JFEF	
C=CCN1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1	28970871	LTTCBUYMSJTDLT-UJOPUZHASA-N	497.460	2.935	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95712025	GTSPAKWKCHFBPM-SKPFHBQLSA-N	499.633	2.774	30	1	JFEF	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95797151	RFRREKCMRAAOSC-BFLUCZKCSA-N	470.504	2.824	30	1	JFEF	
CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C	104374591	FSXIAGKJGAICJL-OFNKIYASSA-N	472.630	2.955	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cncc(Br)c3[nH]2)cc1	586957757	DVROYVLPXOWHLH-UHFFFAOYSA-N	470.345	2.968	30	1	JFEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC(C)=O	95912803	IDEKYYMMXFJXAX-JZIBYMBPSA-N	476.566	2.750	30	1	JFEF	biogenic,in-vitro
CC(=O)OC[C@@]12[C@@H](O)[C@H](OC(C)=O)[C@@H](C)[C@](C)(CCc3ccoc3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1	238775939	NOMYFNJOZOVNHF-PVGMZQEVSA-N	492.565	2.821	30	1	JFEF	
O=C1[C@@H]2CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@H]3[C@H]2C(=O)N1c1ccc(F)cc1F	254104209	ZDSGMHGVDUGDOG-MZIDUDNXSA-N	470.472	2.795	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)cc2n1[C@H](O)CNC2=O	587890625	PLHZOYPYTDBZRR-QGZVFWFLSA-N	471.138	2.502	30	1	JFEF	
CN1CCC2(CCN(c3cc(NC(=O)N4CCCc5cc(CO)c(C=O)nc54)ncc3C#N)CC2)C1	1772585496	PRGFFSYVEQSMPP-UHFFFAOYSA-N	489.580	2.560	30	1	JFEF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2C(C)=CC(=O)C[C@@H]2[C@]2(C)[C@H](OC(C)=O)CCC(C)(C)[C@@]12O	2356414350	UKCLBFMSESUKRZ-LXFXUZJTSA-N	450.528	2.504	30	1	JFEF	
N#C/N=C(\Nc1cccc2c(Cl)c[nH]c12)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O	62233008	GMKVIXQDIDTCNX-SFHVURJKSA-N	455.950	2.663	30	1	JFEF	
C=CCn1c(Cc2csc(NC(=O)CCN3C(=O)NC(=O)[C@@H]4CCCC[C@H]43)n2)n[nH]c1=S	210200153	DCMGOVOUHYFLJA-ZIAGYGMSSA-N	475.600	2.613	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4[C@H](O)[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	255220853	JDXYJGMBBZUXJW-PVCXJNFPSA-N	486.605	2.610	30	1	JFEF	
CN1CC(=O)OB(c2ccc([C@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)s2)OC(=O)C1	963193999	SKFKNBBIFKCPJR-HFZDXXHNSA-N	485.374	2.687	30	1	JFEF	
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccco3)nc2)C(=O)O)CCCC1	13859915	KWXAIWHFBXJUMG-HKUYNNGSSA-N	459.568	2.837	30	1	JFEF	
N#Cc1c2c(c(-c3cccs3)n([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCc1ccccc1-2	17260799	SIMXXVPFGGJRMS-AJZHQLJTSA-N	482.583	2.556	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95867154	ULLSTWRFAGHMOM-JXALWOEJSA-N	463.578	2.764	30	1	JFEF	
CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3C(C)=CC(=O)C[C@@H]3[C@@]12C	238787243	UKCLBFMSESUKRZ-JTSGVHQASA-N	450.528	2.504	30	1	JFEF	
CC(=O)O[C@H]1/C=C/[C@H](C)[C@H](/C(C)=C/C=C/[C@H](C)C[C@H]2O[C@H]2[C@H](C)O)OC(=O)C[C@H](O)CC[C@]1(C)O	255231243	MAXXBZKHXTUIQE-PGUUNBNQSA-N	494.625	2.995	30	1	JFEF	
C=C1[C@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(CCC(=O)OC)[C@H](C(C)(C)O)CC[C@@]12C	2356415395	JRXXIWDNTKRQEY-GJOIOUNYSA-N	492.609	2.778	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccncc3)cnc2O[C@@H]1CN(C)Cc1ccncc1	95702056	GSEVYHBBKMSBQK-LZCXECNNSA-N	485.588	2.624	30	1	JFEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc4c(c3)[C@@H](C)Oc3cccnc3-4)NC(=O)NC1=O)C2	96173752	AVFGPILHNKXGGS-WVDZOPJMSA-N	494.507	2.796	30	1	JFEF	
CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@]2(C)O[C@]2(C)[C@H](O)[C@H]3C=CC[C@H](C)C1=O	2356853861	RKAAAUXLURSKIV-XQAOARSQSA-N	479.573	2.666	30	1	JFEF	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C[C@H](OC(C)=O)[C@@H]2C(C)(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]23C)[C@@H]1O	95913485	NKGOUSHKUVGPNO-GJVJRAKYSA-N	478.582	2.542	30	1	JFEF	biogenic,in-vitro
CCc1ncnc(-c2ccc(C(=O)NC[C@@H]3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1	148865977	LXSBHKIYYHJIKR-SFHVURJKSA-N	458.541	2.904	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C	167328711	RLSSCNMFDZFZPV-UHFFFAOYSA-N	486.551	2.835	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)NCC3CCNCC3)c(F)c2)c1C#Cc1ccc(N)nc1	167416116	DKPWHMHYFIFQCE-UHFFFAOYSA-N	458.541	2.952	30	1	JFEF	
CC#CCOc1cnc(C(=O)Nc2ccc(Cl)c([C@]3(C(F)F)N=C(N)O[C@H]4C[C@H]43)c2)cn1	226125923	JLKYLAHXHDAGED-QTPGKHNVSA-N	461.856	2.978	30	1	JFEF	
CCOC(=O)[C@H](CS)NC(=O)[C@H]1CCCN1C(=O)[C@H](C)c1ccc2cc(OC)ccc2c1	261140995	NBKGUYRPVXYOPF-GQWLDOHISA-N	458.580	2.921	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)C=CC=CC=CC=CC=C[C@H]2O[C@H]3C[C@@H](C)O[C@H]3[C@@H]2O)C(=O)N1C	2356644134	UIINQEVAMDOHAP-IYMOODASSA-N	455.551	2.951	30	1	JFEF	
COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(CC=C(C)C)c3c2=O)c1	73257528	QXSLAVWJMVTSLE-IBGZPJMESA-N	474.565	2.855	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1	95708867	SUGIYQSRDCKSJO-XFAGBWLFSA-N	479.552	2.975	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95727967	BVBOWNKSLWXRAM-YOSAUDMPSA-N	499.633	2.774	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)C[C@@H](O)[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	201431207	XAEUKOBJPRGERY-AIHLBCDASA-N	486.605	2.514	30	1	JFEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(nnc4C(F)F)C3)cc1)C2=O	1857547414	PXVGNWOIQRDFEX-YBEGLDIGSA-N	465.416	2.587	30	1	JFEF	
C=C1[C@@H](O)[C@H]2[C@H]3[C@@H](O)C[C@@H](C)CC(C)=C[C@H]3[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356645924	JVLHNUNFFFDFDT-SWASLHBESA-N	451.607	2.857	30	1	JFEF	
CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N/CCOC)OC(=O)N2C1=O	15974517	KHUVOONXERYEFI-KULLRTCOSA-N	493.560	2.743	30	3	JFEF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(C[n+]4cccc(CSCCC#N)c4)cc3)C[C@H]12	26277389	NBGSMXDLMGSFPN-NPFVIJTESA-O	464.567	2.576	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95711265	UBFQMRLKZRFPTP-SFYKDHMMSA-N	476.639	2.865	30	1	JFEF	
N#C[C@@H]1CN(C(=O)OC(CF)CF)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	220701433	PQJPCOXDIAOTQF-SJKOYZFVSA-N	450.421	2.695	30	1	JFEF	
CC(C)(C)OC(=O)Nc1ccc(N/C(=N/Cc2nc(C3CC3)cnc2N)NS(C)(=O)=O)cc1	473153307	ADFZEDXBJYDMPS-UHFFFAOYSA-N	475.575	2.801	30	1	JFEF	
CN(Cc1nc2ccc(I)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586928558	CRGSWOIZHJHKLV-UHFFFAOYSA-N	452.277	2.860	30	1	JFEF	
CCOC(=O)[C@]1(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)NCCc2ccc(C(=O)N(C)C)cc21	962929207	HIDFCMWJFGBUMZ-MHZLTWQESA-N	496.388	2.779	30	1	JFEF	
N#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cnc2N2C[C@H](O)[C@@H](O)C2)[nH]1	1772577747	VFAWMZXJCJRCLL-OALUTQOASA-N	473.411	2.641	30	1	JFEF	
CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2OCC[C@]3(O[C@@H]3C)[C@@H]2O)O[C@@H]1C	1911586226	DYKZJKCITIZOEM-KTCJIYLQSA-N	491.625	2.992	30	1	JFEF	
C=C1C[C@H](O)[C@H](O)C(C)=CC[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12	2356490763	VFJIIFXMPRKDFM-VLDVKIAISA-N	492.565	2.870	30	1	JFEF	
CCC(=O)Nc1ccc(NC(=O)CSC2=NNC(=C3C=CC(=O)C=C3)N2C[C@@H]2CCCO2)cc1	104008629	OPQAOFSMZSVYIQ-FQEVSTJZSA-N	481.578	2.969	30	3	JFEF	
COc1cc2cc(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3[nH]c(C)c(CO)c35)[nH]c2c(OC)c1OC	26743813	APJXTNOGBIVNPL-SHZVTRLKSA-N	463.490	2.816	30	1	JFEF	
CC#CCn1c(N2CCC[C@@H](N)C2)nc2c(OC)nn(Cc3cccc4ccccc34)c(=O)c21	29045050	FDJJVMKJEQAUIN-HXUWFJFHSA-N	456.550	2.754	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@@H](C)CC	82236665	IFDMXBKTOHZQNS-XJABCFGWSA-N	491.032	2.932	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95600599	WFULVDFWQAKLIX-ROKPMTFOSA-N	478.593	2.867	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95708617	IBWQKZVMTHJIOS-JTAQYXEDSA-N	493.670	2.904	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2	95714121	KGVUWEXAXXKJAO-YOSAUDMPSA-N	499.633	2.774	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1ccncc1)O2	95716621	LSCYCCPXYPDMSB-JXALWOEJSA-N	478.593	2.549	30	1	JFEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3OC(C)=O	95918633	IGIRRJKMVYDPHK-ACUPQVOESA-N	476.566	2.750	30	1	JFEF	biogenic,in-vitro
C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]67)[C@@H]1O	101448435	MEYRAGKWYKBOGD-FEUJDEDZSA-N	478.545	2.886	30	1	JFEF	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O	169292074	OZDYYVVFUQMENY-PHARBRGLSA-N	465.590	2.958	30	1	JFEF	
Nc1ncnc2cc(Cl)c(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12	169688238	RNLXGBKLVVBLDJ-UHFFFAOYSA-N	480.862	2.530	30	1	JFEF	
C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	255221566	JPYQEJHOBNSQLC-UQNABKSDSA-N	464.643	2.883	30	1	JFEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2c1Cl	587902181	AAWPPAAKIZUOQT-BRKWEVRTSA-N	464.301	2.701	30	1	JFEF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1[C@H](C=O)c1ccncn1	963071932	YHXWDXZLKXSWPJ-KNLNXMFASA-N	480.521	2.979	30	1	JFEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2[C@H](B1OC(=O)CN(C)CC(=O)O1)C1CCCCC1	963629142	AIBONCKOMLDARO-XXEARWCOSA-N	458.364	2.750	30	1	JFEF	
N#CCCN1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)CC1	224725055	UTFZDFSFRKMTOW-UHFFFAOYSA-N	466.542	2.752	30	1	JFEF	
C=C1[C@H](O)CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)[C@H](OC(C)=O)C[C@@H]([C@@H](O)[C@@H]12)C3(C)C	257458110	JTBBGPIYDSKLLQ-ZFDWIMCNSA-N	478.582	2.852	30	1	JFEF	
C#CCNC(=O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Cl)ccc21	587553839	WFCRPQOCDUCDAH-NVQXNPDNSA-N	488.883	2.999	30	1	JFEF	
CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2OCC[C@]3(O[C@H]3C)[C@@H]2O)O[C@@H]1C	1911580078	DYKZJKCITIZOEM-LZVWNLRSSA-N	491.625	2.992	30	1	JFEF	
CC1=C(C)C(=O)O[C@]2(C1)O[C@]1(O)C[C@H]3[C@@H](C[C@H](O)C4=CC=CC(=O)[C@@]43C)[C@@H]3CC[C@@](O)([C@@H]2C)[C@]31C	2356626960	QWEIHMIYLYYENY-SZWPDLNNSA-N	484.589	2.941	30	1	JFEF	
CC[C@@]12C=C(C)[C@@H]3[C@H](C)[C@H](O[C@@H]4CC[C@H](O)[C@@H](C)O4)C4=CC(=O)C=C(O1)[C@]43NC(=O)C(C)=C2O	2356638071	QPTGEVJZVKQTAR-JNPNYKHISA-N	471.550	2.742	30	1	JFEF	
N#Cc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCN(c3ccccn3)CC2)c1	2356695820	XSRUKHDFSFPDFL-AKFKNWHVSA-N	459.598	2.607	30	1	JFEF	
C=CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@H](SC(C)=O)C(C)C)CCCC1	26849146	FGQGKFZHJSZJLN-LEWJYISDSA-N	490.622	2.882	30	1	JFEF	
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)N3CCN(C=O)CC3)cc2)c1	34358379	GFTDHCVLTGNLMG-XMMPIXPASA-N	482.606	2.586	30	1	JFEF	
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](OC(C)=O)[C@@]1(C)CC[C@H](O1)[C@](C)(O)CC[C@H]2OC(C)=O	42887682	XEMHTBDOSSDMLI-UEMXEBGWSA-N	452.544	2.991	30	1	JFEF	
CC(C)N(Cc1cn(Cc2ccc(C#N)cc2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	64426390	KYFNNJWDLCRMLN-VWLOTQADSA-N	492.534	2.866	30	1	JFEF	
C=C(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C	84739265	LUNKIHLLVBEGEB-ZTUUSGHWSA-N	460.611	2.579	30	1	JFEF	
CC[C@@H]1CN(C(=O)C2(C#N)CC2)C[C@@H]1Nc1c(C(N)=O)cnn2cc(-c3sc(C)nc3C)nc12	1772642391	OVGQMBYRAVVCPM-ZBFHGGJFSA-N	478.582	2.521	30	1	JFEF	
CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2OCC[C@@]3(CO3)[C@@H]2O)O[C@@H]1C	1911586188	YYHQYNXQQZNWCH-IKUXOVGYSA-N	477.598	2.604	30	1	JFEF	
C[C@]12C=CC(=NOCC(=O)N3C[C@@H](O)C[C@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	2356765574	AKYJOMTULZVOCZ-BLXLDBEMSA-N	486.609	2.895	30	1	JFEF	
CCCCCCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H](CCO)C2=CCNC(N)=C2)c1	2356849174	PTMJOYHFMMJQCG-DCFHFQCYSA-N	488.625	2.989	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95727981	BVBOWNKSLWXRAM-DCLXLUIPSA-N	499.633	2.774	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95735626	YPWSXDREONXLFW-OTPAQWSUSA-N	492.682	2.965	30	1	JFEF	
COc1cccc(CNS(=O)(=O)c2ccc3c(c2)/C(=N/Nc2ccccc2[N+](=O)[O-])C(=O)N3)c1	146032383	FCAQTEREGDUZBX-UHFFFAOYSA-N	481.490	2.850	30	1	JFEF	
CCCC(=O)N1CC(=O)/C(=C(\CC23CC4CC(CC(C4)C2)C3)NCCCN2CCOCC2)C1=O	169309178	HITJLMLTJGTXLK-LVWGJNHUSA-N	471.642	2.897	30	1	JFEF	
CCS(=O)(=O)c1ccc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2c1	586958375	JGEUKLGEGNIJDX-UHFFFAOYSA-N	482.580	2.604	30	1	JFEF	
CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3nccc(C#N)c3C(F)(F)F)cnc2N)CC1	1772636232	FBYHLMJXXHAYDR-UHFFFAOYSA-N	497.485	2.976	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)[C@@H](O)O1)[C@]1(O)CC[C@@]2(O)[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356581729	IRLUDYODCCYSBX-RWLSGMRZSA-N	488.621	2.643	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701316	ACUKAQUBKAJPEQ-IUKKYPGJSA-N	453.583	2.712	30	1	JFEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccnc21	587585355	COIOXWNYWAIUGH-LGVUCKNBSA-N	484.464	2.803	30	1	JFEF	
C[C@@H](C=C[C@@H](C)[C@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=C[C@H]4O[C@@]3(CC[C@@]21CO)[C@]1(C)[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@@]41O	2356434277	KCWMAERAWOWNNR-KQTKSPOOSA-N	486.605	2.698	30	1	JFEF	
CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]12C	2356457165	GBFXGXNAYJIMSC-KYWLXPALSA-N	490.549	2.947	30	1	JFEF	
O=C(N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](S)Cc1ccccc1	12504051	GIVBBFGMRNXKPE-SMIHKQSGSA-N	492.597	2.773	30	1	JFEF	in-vivo
CN1CC2=C(C(=O)c3ccccc3C2=O)[C@]12C(=O)Nc1ccc(I)cc12	73312103	RVRNIQORJVEBLE-HXUWFJFHSA-N	456.239	2.760	30	1	JFEF	
COC(=O)/C(Br)=C(\C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)OC	587875030	NBIVZEANJSQHIP-QINSGFPZSA-N	463.111	2.651	30	1	JFEF	
C=C(C)C(=O)CC[C@@H](C)[C@@H]1CC[C@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CCC(C)=C[C@H]12	2356637786	FUKSLTWQOHMTIM-WNVJHSLASA-N	466.615	2.506	30	1	JFEF	
CC=CC=CC(=O)[C@@H]1[C@H]([C@]2(C)OC(=O)[C@H](C)C2=O)[C@H]2C(=C(O)C=CC=CC)C(=O)[C@@]1(C)C(=O)[C@@]2(C)O	2356869169	XIVPLYNIHJQILK-WNFKLZFOSA-N	496.556	2.924	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1	95797327	PYKGMKSKEBILNH-SKVJQKLOSA-N	457.574	2.754	30	1	JFEF	
CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4C[C@@H]5O[C@]56[C@H](O)C=CC(=O)[C@@H]6[C@H]4CC[C@@]23C)C1	2356396882	YFJCAQFGTTUCHB-BNFSWKQISA-N	456.579	2.963	30	1	JFEF	
C=C1CO[C@]2(O)C[C@H](C)[C@@H]3C[C@H](O)[C@](C)(O)[C@H](OC(=O)CCCCCCCCC)[C@@H]3[C@]12O	2356454358	IXJCXBMYVAABOI-REDDIEPASA-N	454.604	2.833	30	1	JFEF	
C[C@@H]1C[C@@H]([C@@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C	2356571320	ODFGLJQOCBLUPX-LKPJVIOZSA-N	488.621	2.546	30	1	JFEF	
CCCCCCOC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12	27899608	TUXHRBSZMHUPKA-FQEVSTJZSA-N	491.658	2.730	30	1	JFEF	
CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)NCc1ccccc1	45335506	DBTBGJYMRFOLNN-FQEVSTJZSA-N	455.511	2.549	30	1	JFEF	
CC1(C)O[C@@H]2CC(=O)OC[C@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	70454432	SNGHLUWTFLYPMT-ZHXRCJFQSA-N	484.501	2.943	30	1	JFEF	biogenic,in-vitro
CCC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95703452	ZISYKXVWOHPYMS-XQBPLPMBSA-N	464.628	2.721	30	1	JFEF	
CC1(C)O[C@@H]2CC(=O)OC[C@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	103580685	SNGHLUWTFLYPMT-YYZLDVCTSA-N	484.501	2.943	30	1	JFEF	biogenic,in-vitro
CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N[C@@H](CO)C(C)C	143009063	CDUBDUFSPGIASK-XTXLJPNXSA-N	459.591	2.911	30	1	JFEF	
C#CCN1CCN(C(=O)c2c(F)cc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1	167417328	OSTYYNJCXJTZOW-UHFFFAOYSA-N	486.526	2.752	30	1	JFEF	
COc1ccc(OC)c(S(=O)(=O)n2cc(/C=N/N=C/N(C)C)c3c([N+](=O)[O-])cccc32)c1	299858075	PZTYDECAEFZEHV-ZGRPYONQSA-N	459.484	2.728	30	1	JFEF	
C[N+](C)(CC#CCOc1ccon1)CCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O	1857538436	PEDUGMFIAOKGFZ-UHFFFAOYSA-N	468.598	2.676	30	1	JFEF	
O=C1[C@@H]2CC[C@@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@H]2C(=O)N1c1ccc(F)cc1F	8035793	ZDSGMHGVDUGDOG-DREXNZETSA-N	470.472	2.795	30	1	JFEF	
CC(C)=CCC/C(C)=C\CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	195442699	WJEJAUNPLGBEGH-VEGOVTDGSA-N	488.625	2.984	30	1	JFEF	
Cc1c(/N=N/c2ccc(Cl)cc2)c(C)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	254209888	YPPXRESMIKWDBD-GPRAZAJMSA-N	464.931	2.747	30	1	JFEF	
C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1O	299861092	HTWLTBYTGNWREP-JNZJBNSESA-N	478.545	2.886	30	1	JFEF	
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN1CCOCC1	653840674	FVMQBEJOYRRUOF-UHFFFAOYSA-N	489.584	2.646	30	1	JFEF	
CC(=O)N1C[C@H](C)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C	1772627381	LDDBFWKVTAJCPF-LBPRGKRZSA-N	451.918	2.866	30	1	JFEF	
C[C@]12C[C@H](Cc3ccc4c(c3)CC[C@@H]3[C@@H]4C[C@H](O)[C@]4(O)CC=CC(=O)[C@]34C)O[C@@H](O)[C@@]1(C)O2	2356431804	GGGQSQPWDFDBEV-CVYLGCDRSA-N	454.563	2.561	30	1	JFEF	
COC(=O)[C@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@]23O[C@@H]13	2356697869	UMGJKZRLZZGINX-YCBIPFQCSA-N	458.551	2.772	30	1	JFEF	
C=C(C)[C@@H]1CC=C2C(=O)O[C@@H](C[C@](C)(O)[C@H](OC(C)=O)c3cc(C(=O)OC)c(o3)C1)[C@H]2OC(C)=O	2356785790	XOPXSSDJKFTOQG-QFTYOBHUSA-N	490.505	2.734	30	1	JFEF	
CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C[C@@H]1CN	71341136	PTJATINVJSRUGA-PANRYUCQSA-N	468.432	2.563	30	1	JFEF	
CC(C)CCC(=O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C	2356843753	NPBZEMOJGSURAF-LWSLYVQLSA-N	462.627	2.803	30	1	JFEF	
CCCCCCCCCCCC1=C(OC)C(=O)C2=C(C1=O)N1C[C@@H]3N[C@@H]3[C@]1(OC)[C@@H]2COC(N)=O	38150120	SLSOVPXIWAOEFK-SAHVADQDSA-N	489.613	2.938	30	1	JFEF	
Cc1c(CCO)sc[n+]1CCC#Cc1ccc(C#CCC[n+]2csc(CCO)c2C)cc1	95597552	OKQMKTLFXFCZRR-UHFFFAOYSA-N	466.672	2.955	30	1	JFEF	
CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccc5c(c4)OCO5)C[C@@H]23)cc1	95664888	HOROQZCWPGBNAR-VRUMLPLGSA-N	460.530	2.624	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95711263	UBFQMRLKZRFPTP-YYDVJCTNSA-N	476.639	2.865	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95711271	UBFQMRLKZRFPTP-YCRNBWNJSA-N	476.639	2.865	30	1	JFEF	
CC[N+](C)(CC)CCNC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	169302473	FRMGMMHYXRJDSE-YHLLFSIBSA-O	491.668	2.937	30	1	JFEF	
C[C@@](CCc1ccc(OCc2nc(-c3cc(F)cc(F)c3)no2)cc1)(C(=O)NO)S(C)(=O)=O	169686476	ARBYZIRWDCBEPL-OAQYLSRUSA-N	481.477	2.835	30	1	JFEF	
COC(=O)[C@H](C#N)/C(=N/c1ccc2oc(C)cc2c1)N[C@@H]1CCCCN(CC(=O)N2CCCC2)C1=O	169728455	OCSBLCNXYUFLSM-NHCUHLMSSA-N	493.564	2.677	30	1	JFEF	
O=C(/C=C/c1cccc(CNc2nc(N3CCOCC3)nc3c2ncn3C2CCCC2)c1)NO	1857540297	RBRRPIUNZHCFAY-CMDGGOBGSA-N	463.542	2.909	30	1	JFEF	
C=C(CC[C@@H](C)[C@@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CO	2356561949	MOTJMTZWHGETHI-PBDVLFIYSA-N	478.670	2.843	30	1	JFEF	
COc1ccc2c(c1)cc([C@H]1C3=C(CC(C)(C)CC3=O)n3c(=O)c4ccccc4c(=O)n31)c1nnnn12	653747666	CDTDQEQHFZTAPZ-QHCPKHFHSA-N	494.511	2.966	30	1	JFEF	
CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)NCCc1ccccc1	45348201	XMLZTNZIEIZZJM-NRFANRHFSA-N	469.538	2.592	30	1	JFEF	
CC(=O)Nc1cccc(C(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)c1	73129921	CCOCUCAVKVTDEL-DEOSSOPVSA-N	454.486	2.784	30	1	JFEF	
CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	104330763	XOZRBXVXNXMRGK-KNQAVFIVSA-N	458.603	2.647	30	1	JFEF	
N#C[C@@H]1CN(C(=O)OC2CCOCC2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	205039093	ICTMHLMSIULYBP-AUUYWEPGSA-N	456.478	2.567	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	253916267	WJOHZNCJWYWUJD-DUESIOQMSA-N	494.531	2.938	30	1	JFEF	
COc1cc2ncnc(Nc3ccc(C#N)cc3F)c2cc1OCCCN1CCNCCNCC1	1857559638	UDPBXPUJWBXJIE-UHFFFAOYSA-N	479.560	2.656	30	1	JFEF	
CC1(C)[C@@H](O)CC[C@@]2(C)C3=C([C@@H](O)C[C@H]12)[C@@]1(C)C(=O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)C(=O)C3=O	2356728433	JLZBFBIKPBNFQN-RSAWDEQPSA-N	472.578	2.700	30	1	JFEF	
CC=CC=CC(=O)[C@@H]1[C@H]([C@]2(C)OC(=O)[C@H](C)C2=O)[C@H]2C(=C(O)C=CC=CC)C(=O)[C@@]1(C)C(=O)[C@]2(C)O	2356869170	XIVPLYNIHJQILK-XFICWHNFSA-N	496.556	2.924	30	1	JFEF	
CN(C)c1cccc2c(S(=O)(=O)Oc3cccc4c3C(=O)C(N3CC3)=C(N3CC3)C4=O)cccc12	29242952	RHOKSILKMMDBKC-UHFFFAOYSA-N	489.553	2.895	30	1	JFEF	
O=C(O)c1cn(C2CC2)c2cc(N3CCN(C/C(=N/O)c4ccco4)CC3)c(F)cc2c1=O	140347661	RGHPPYXTRUKBGB-BWAHOGKJSA-N	454.458	2.767	30	1	JFEF	
COc1cc(O)c2c(c1C(=O)NCc1ccc(Cl)cc1)OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@]12C	169723308	WQKCWAQHIAXILN-MHECFPHRSA-N	469.877	2.875	30	1	JFEF	
CCCCC(=O)O[C@]1(C(=O)COC(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@H]4[C@@]3(F)[C@@H](O)C[C@@]21C	238809390	RDYWPMSLWRNWRR-ICJABFTESA-N	520.594	2.790	30	1	JFEF	
CN1c2ccc(NC(=O)CCCC(=O)NO)cc2C(=O)N2CCc3c([nH]c4ccc(O)cc34)[C@@H]21	473119332	ASDVCJOUIHLERK-HSZRJFAPSA-N	463.494	2.635	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ncon1	587884002	BEHNJPPPIKLTON-UHFFFAOYSA-N	469.284	2.816	30	1	JFEF	
CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)c1nc(-c2ccc(F)cc2)cs1	1772620831	BJOSIKCWQKPQAA-SZMVWBNQSA-N	463.531	2.773	30	1	JFEF	
CC(=C[C@H](O)[C@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@H](C)O)=CC2=O)CC[C@]1(C)C(C)=CCC[C@H]1C	2356325321	OFSSRZNLGJTEKA-CMALFDIJSA-N	462.583	2.778	30	1	JFEF	
N#CN/C(=N\CCNC(=O)c1ccc(N)cc1)NCCCCOc1cccc(CN2CCCCC2)c1	13456570	DCDDMUAQTQAIPC-UHFFFAOYSA-N	491.640	2.860	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC(C)C)cc1)[C@@H]2CO	95798054	IRXZHCSWAUUJQY-MVERNJQCSA-N	466.603	2.752	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CCC3=C4CC[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	255214709	HEDJQUGJAAFDJP-UGZRLARUSA-N	486.605	2.658	30	1	JFEF	
C[C@H]1C[C@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(CC2(F)CCOCC2)C3=O)C[C@@H](C)[C@@H]1O	473198639	TUGJCDOGUMSLMM-WAWFUOQNSA-N	454.546	2.608	30	1	JFEF	
CC(C)c1nn(C)c2c1[C@@]1(COC(CN3CCN(c4cccc(Cl)c4)CC3)=CC1=O)NCC2	962906475	GNWMEVFIBBXTNT-VWLOTQADSA-N	470.017	2.843	30	1	JFEF	
CCO/N=C1\CCc2cc(OCCCCCN3CCN(c4cc[nH]c(=N)c4)S3(=O)=O)ccc21	1857761574	RPOJRJQAEGPSHW-XTCLZLMSSA-N	473.599	2.797	30	1	JFEF	
COC[C@H]1OC(=O)C(=C(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C	28219579	YPVJDOMCFSUSDL-PEZPBUHZSA-N	458.507	2.913	30	1	JFEF	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@@H]2CC[C@@H]1C3	43552958	ZVJTXYPINYYUEG-WFKGQIDLSA-N	450.616	2.772	30	1	JFEF	
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=CC(=O)[C@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]21C	685935374	ZYXLMHXQZHELAP-DYQXNPPYSA-N	462.627	2.659	30	1	JFEF	biogenic,in-vitro
CN(C)C(=O)c1cccc(-c2ccc3nc([C@@H](C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1	1857599024	ZOVKZXYGCYCJCC-SFHVURJKSA-N	461.547	2.667	30	1	JFEF	
C[C@@H]1C=C[C@H]2[C@H]3CC=CC=CC(=O)NCC[C@@H](O)[C@H]4NC(=O)C(=C(O)CCC=C[C@H]3C[C@H]12)C4=O	2356376753	YVLAFZPZBWKPAA-HZAHNRALSA-N	466.578	2.660	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC[C@H](O)c3cccc(O)c3)C(=O)[C@]12C	2356762722	PHHNXDFRROEQDY-MRDQGFSESA-N	479.485	2.597	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccccc5)C[C@@H]34)cc2)c1	95668732	IQFTVPZAERFMNC-ZRRKCSAHSA-N	466.537	2.906	30	1	JFEF	
N#Cc1cnccc1COc1cnc(N2CCN(C(=O)O[C@@H]3CC(F)(F)C3(F)F)CC2)nc1	96269992	XIRILMVYBXFZOO-MRXNPFEDSA-N	466.395	2.624	30	1	JFEF	
CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(Cc2ncc(F)cn2)C3=O)C[C@H]1C	473198003	FGMJWLOJKFMCPL-XDJHSRKVSA-N	462.529	2.873	30	1	JFEF	
Cc1cc(NC[C@@H](N)c2nccn2C)n2nc(N[C@H](CC#N)c3cccc(Cl)c3)nc2n1	1772575595	GGMBYKUKJQIALG-IAGOWNOFSA-N	450.938	2.998	30	1	JFEF	
COc1ccc(N2CCN(C[C@@H]3C(=O)O[C@H]4[C@H]3C[C@@H](O)C(C)=CCC[C@@]3(C)O[C@H]43)CC2)cc1	1857537887	DKUQLOJXIKCLGP-LQGKZNFISA-N	456.583	2.624	30	1	JFEF	
COCC=CC1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCCO	1857623172	MRHPVCRIYDAZGJ-MHZLTWQESA-N	489.528	2.682	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)CCC(=O)Nc1cccc(=N)[nH]1)=CCC[C@@]1(C)O[C@@H]21	1857628048	VGXIPZDRGPNWQQ-IDOMGHHASA-N	455.511	2.512	30	1	JFEF	
CC(=O)Nc1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1	13554402	XCVFPKOJDCHZTN-IBGZPJMESA-N	469.441	2.699	30	1	JFEF	
CN1CCN(c2cc(O[C@H]3CCOC3)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)CC1	14956191	WGZPKNGTPHFTLZ-HNNXBMFYSA-N	457.922	2.565	30	1	JFEF	
CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(C)=O)C[C@@]1(C)CN	64373324	MDBJGGPALYPFOL-WBXJAQJHSA-N	458.490	2.554	30	1	JFEF	
C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H](OC(C)=O)[C@@]1(O)[C@H](/C=C(/C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]1C	101651248	BTUXYSHCOAGREH-KNHVTUJWSA-N	492.565	2.787	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@@H]2O[C@]23[C@@]1(C)CC[C@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@H]2C(C)(C)C(=O)CC[C@@]21C	3978394	CDTMPWYDQKWYFT-BSVFNULOSA-N	476.566	2.992	30	3	JFEF	in-vitro
C[C@@H](O)[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@H](C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1	40954599	LNHWUFUMZSBRBY-YELMBXGASA-N	450.915	2.724	30	1	JFEF	in-vitro
N#Cc1cnccc1COc1cnc(N2CCN(C(=O)O[C@H]3CC(F)(F)C3(F)F)CC2)nc1	96269993	XIRILMVYBXFZOO-INIZCTEOSA-N	466.395	2.624	30	1	JFEF	
CC[C@H](C(=O)NO)[C@@H](CO)Cc1c[n+](C/C(=N\O)c2ccc(-c3ccccc3)cc2)cn1C	169339350	UCCCDVMGUDOTEK-CCPKZAQYSA-O	451.547	2.541	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)Cc1cccc(C(=O)O)c1	95730813	UQQOYFSIYPJILQ-MHPIHPPYSA-N	491.588	2.893	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95735434	YPWSXDREONXLFW-DNRQZRRGSA-N	492.682	2.965	30	1	JFEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccc([N+](=O)[O-])cc4)CC3)cc21	1911575071	CZSFTKGQDJVVFB-QOMWVZHYSA-N	497.483	2.767	30	1	JFEF	
C=C1[C@H](OC(=O)C=Cc2ccccc2)CC[C@]2(C)[C@H](O)[C@H](O)C3=C(C)C(=O)C[C@@](O)([C@H](O)[C@@H]12)C3(C)C	2356489131	LMHMWINKBZRNRU-DODUTFFRSA-N	496.600	2.727	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@]2(C)O[C@H](O)[C@]34CC[C@H]5[C@@H](C[C@@H]6O[C@@]67[C@H](O)C=CC(=O)[C@]57C)[C@@H]3CC[C@@H]24)C1	2356506731	JAQPZFGKYMQWIT-YMJRXVPISA-N	484.589	2.832	30	1	JFEF	
C=C1C[C@@]2(CNC(=O)c3cccc4nc(C(=O)NCCN5CCOCC5)cn34)C[C@@H]3C[C@]3(C)[C@H]1C2	2356690425	WRVBZSIYLUNGLX-LQBPYSJUSA-N	477.609	2.509	30	1	JFEF	
COC1=C2[C@@H]3CC[C@@]4(OC(C)=O)[C@@H]5O[C@H]5CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]([C@@H]2CCC(=O)OC2)C1=O	2356712252	VMSQDMINICETPR-MOJUAQLCSA-N	486.561	2.914	30	1	JFEF	
CC1CCN(c2cc(C#CCN(C)S(C)(=O)=O)ccc2NC(=O)c2ccc(C#N)o2)CC1	29047016	GOCXYFFOSGSRSB-UHFFFAOYSA-N	454.552	2.883	30	1	JFEF	
C=C1C[C@H](OC(=O)CC(C)C)[C@@H](C(C)(C)O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C[C@]2(C)CCC[C@@H]12	39067287	OKDSRWHDVHVKHV-PRXKGMDWSA-N	454.604	2.951	30	1	JFEF	
COc1cccc(-n2ncc3c(N/N=C\c4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1	42201349	PGJTVDLNKJZVEU-MUXKCCDJSA-N	458.526	2.562	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95712254	WFULVDFWQAKLIX-MZLICYQSSA-N	478.593	2.867	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1cccc(F)c1)O2	95712285	JKTVVIIFMAUUQJ-STSQHVNTSA-N	498.555	2.603	30	1	JFEF	
N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1cccc(Br)c1	473155336	RSZMHAPLFGSMOF-ODCIPOBUSA-N	473.247	2.935	30	1	JFEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@H](C(=O)[C@H](C)[C@@H](C)O)[C@@H]3C2=CO1	2356489173	MEPQPODJTXSHEP-MYJWLLIHSA-N	450.915	2.567	30	1	JFEF	
COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cnc3snc(C)c23)cc1	13489443	CBFHYDZLOMACOM-UHFFFAOYSA-N	485.547	2.918	30	1	JFEF	
N#Cc1ccc(NCC(F)(F)c2ccccn2)[n+]([O-])c1CC(=O)NCc1cc(Cl)ccc1CN	28525487	LGPYFKQSVODCRK-UHFFFAOYSA-N	486.910	2.762	30	1	JFEF	
O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)o1	28569147	XVGGLFGWLDUXIK-KRWDZBQOSA-N	487.472	2.668	30	1	JFEF	
C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1C3	33832332	UDGFJJSRKHOJOL-IVKVTPDQSA-N	476.566	2.750	30	1	JFEF	biogenic,in-vitro
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C	58561987	VOBDXTSTTMAKHK-SEYKFMDOSA-N	476.541	2.990	30	1	JFEF	
C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21	72114160	ACWFOKGWEGOTTA-OAQYLSRUSA-N	461.470	2.760	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2	95725844	KBIHQKVBIKNCPX-ROKPMTFOSA-N	485.625	2.584	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@H]1[C@H]2OC(=O)C[C@](C)(O)CC	2356345833	BQWLRUGJJOOTDC-UQJJZHSFSA-N	474.550	2.836	30	1	JFEF	
C=C1[C@H](O)CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@H](OC(C)=O)[C@]123)C4(C)C	2356369672	UALBZGZBNFOOHX-WJYKTJFKSA-N	476.566	2.750	30	1	JFEF	
CN1C(=O)C(=Nc2nc(Cc3ccc4c(c3)OCO4)c(Cc3ccc4c(c3)OCO4)n2C)N(C)C1=O	2356792373	JQHUZRPESLBBNM-UHFFFAOYSA-N	489.488	2.613	30	1	JFEF	
C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1	13821827	SUBVPGRHSNCYAQ-KRWDZBQOSA-N	484.534	2.533	30	1	JFEF	
COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCN(C(C)=O)CC2)c1	95580844	MDBBTAWBDWFVFK-NRFANRHFSA-N	472.549	2.621	30	1	JFEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCOC[C@@H]2C)cc1NS(=O)(=O)c1ccccc1	169697516	WMIVBVIORSWOKF-KRWDZBQOSA-N	463.563	2.914	30	1	JFEF	
C=C1NN(C)C(=O)C[C@]12c1cc(OC)c(OC)cc1CCN2C(=O)C(=O)c1c[nH]c2ccccc12	963809078	WHSBNGGLAYSVQY-AREMUKBSSA-N	474.517	2.528	30	1	JFEF	
Cc1cc(Nc2nc(=Nc3cccc(S(C)(=O)=O)c3)c(C#N)c[nH]2)ccc1N1CCN(C)CC1	1772630499	ZHYKRULWUVEWBG-UHFFFAOYSA-N	477.594	2.721	30	1	JFEF	
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(C(=O)N3CCN(CCO)CC3)cc2)c1	82061729	OAFXCQLEGZPMBF-RUZDIDTESA-N	462.594	2.873	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1ccncc1)O2	95709792	LNJUYTBHYGPGFC-TYBLODHISA-N	492.620	2.795	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95728193	QCJKOGQIZFDQTI-AXHZCLLHSA-N	496.583	2.892	30	1	JFEF	
C[C@](O)(C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O)c1ccccc1	142909049	YLALDPZXHDFNQM-AMGIVPHBSA-N	458.514	2.520	30	1	JFEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(Oc4ccccc4)cc3[nH]2)cc1	586940493	UPQVSZWHPCDKHS-UHFFFAOYSA-N	461.503	2.822	30	1	JFEF	
CC(=O)O[C@@H]1CC[C@](O)(c2cn(O)c(=O)c(C(=O)[C@H]3[C@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)[C@@H]2O[C@@H]12	2356487342	XJGASSGRQMFKDJ-KXXZLMGMSA-N	487.549	2.529	30	1	JFEF	
O=C(CCCSC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NCc1ccccc1)NO	26752044	IEHVIRKPYKEKNY-FQEVSTJZSA-N	454.552	2.602	30	1	JFEF	
COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NC(=O)c3ccc(C#N)cc3)CN(C)C(=O)C2)cc1	2356301409	AKJQQTOLNXCVJP-YADHBBJMSA-N	462.550	2.630	30	1	JFEF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4O[C@@H]4C(C)(C)[C@H](O)CC[C@]3(C)[C@H](O)[C@@H]2[C@H]1OC(=O)c1ccccc1	2356405961	JIFJHBCUJIKSJP-NZTRJUNPSA-N	472.578	2.504	30	1	JFEF	
C=C1[C@]2(C(=O)OC)[C@@H](OC(C)=O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(O)C3=CC(=O)OC(C)(C)C3=CC[C@]12C	2356718865	IIIVMNUBQBBBCC-IKKPYTSUSA-N	472.534	2.592	30	1	JFEF	
CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	38147374	MGQUMSFBIYXTTE-VFLLVHETSA-N	460.567	2.977	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95712629	KTEWFLPIJRQSKB-SKPFHBQLSA-N	499.633	2.630	30	1	JFEF	
N#C[C@@]1(c2ccc(-c3ccc(N4C[C@H](CNc5ccon5)OC4=O)cc3F)cn2)[C@H]2CNC[C@H]21	100083037	ZTHSDNDSUOFYMJ-IYBGNGRRSA-N	460.469	2.924	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(CNc4ccccc4OC)nn3)CC(=O)[C@@]21C	169351054	WZFFEXIMJVWEPR-IOIDDLPISA-N	466.538	2.678	30	1	JFEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@H](C(=O)[C@H](C)[C@H](C)O)[C@H]3C2=CO1	2356489175	MEPQPODJTXSHEP-OWKPGBRFSA-N	450.915	2.567	30	1	JFEF	
Cc1cc(OCC/C=N/N=C(N)N)cc(OS(=O)(=O)c2ccccc2OC(F)(F)F)c1	27311085	YHSIVKSVNAGOHE-HCBMXOAHSA-N	460.434	2.689	30	1	JFEF	
CC(C)C(=O)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@@H]2C#N)c1	27518846	KPJYKGDHQGHXDB-VSKRKVRLSA-N	464.566	2.635	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(OC)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95702792	UIVFTWDDRSITEY-GLDPYIMESA-N	479.577	2.579	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(C#N)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95728436	WCHXJBHBWWINKY-STSQHVNTSA-N	485.606	2.862	30	1	JFEF	
CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	255223381	KQBCIGPPRFLKLS-SUCKBGBXSA-N	478.670	2.985	30	1	JFEF	
N#Cc1ccc(NCC(F)(F)c2cccc(Cl)c2)c(F)c1CC(=O)NCCONC(=N)N	29043622	GKOBSEMUCNGNJM-UHFFFAOYSA-N	468.867	2.628	30	1	JFEF	
CCOC(=O)c1cc(C#N)c(N2CC(/C(O)=N/S(=O)(=O)Cc3ccccc3C)C2)nc1C	34845288	GGTGWEIXAJXKKN-UHFFFAOYSA-N	456.524	2.670	30	1	JFEF	
O=C1[C@@H]2CC[C@H]3/C(=N/OCc4ccccc4)C[C@H](O)[C@@H](O)[C@H]3[C@H]2C(=O)N1c1ccc(F)cc1F	195499869	ZDSGMHGVDUGDOG-QATHMOFFSA-N	470.472	2.795	30	1	JFEF	
CCC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)CC3)cnc3ccc(F)cc23)CC1	1857760849	DJKKOMSKDDIVHL-UHFFFAOYSA-N	473.574	2.611	30	1	JFEF	
CC(=O)O[C@@H]1CC[C@](O)(c2cn(O)c(=O)c(C(=O)[C@H]3[C@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)[C@H]2O[C@H]21	2356487344	XJGASSGRQMFKDJ-OSWUMNNESA-N	487.549	2.529	30	1	JFEF	
N#Cc1cccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](OC(=O)NCc5ccccc5)CO[C@H]43)n2)c1	2356831609	JRAWKFNFWFDNPP-WZYRSQIMSA-N	457.490	2.888	30	1	JFEF	
COc1ccc(S(=O)(=O)[C@@](C)(Cc2ccc(OCCN3CCCCC3)cc2)C(=O)NO)cc1	3818186	FLIOXLIZONFFSH-DEOSSOPVSA-N	476.595	2.840	30	1	JFEF	
O=C(Nc1ccccc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95866378	VVQLWWMGDRPEQA-KYPHJKQUSA-N	452.514	2.684	30	1	JFEF	
CO[C@@H]1[C@H](C)O[C@H](OC[C@]23C[C@@H]4[C@@H](C)CC[C@@H]4[C@@]4(C#N)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)[C@@H](O)[C@@H]1O	169359654	AFOUVXGKYMQQDN-OUSYKZPDSA-N	489.609	2.734	30	1	JFEF	
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H](OC(C)C)C=C([C@H](O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1	71282468	RWISEENXMHJUBY-BHIFYINESA-N	491.518	2.988	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95701628	RJABHPJHMCUOMX-YYDVJCTNSA-N	476.639	2.721	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O	95714845	AGTKYMGAJCQBPX-OHUGHZGNSA-N	496.629	2.723	30	1	JFEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cccc(Cl)c2)cc1	169338845	ZRCJGXVJUOHQEQ-PMACEKPBSA-N	454.914	2.992	30	1	JFEF	
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(C)CC[C@@]314	169342918	HNILKBVMVGBUJQ-QWBFGUCISA-N	487.512	2.570	30	1	JFEF	
O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(O)C(=O)[C@H]2C(=O)NCc1ccc(F)cc1	169349200	FEXNVXBOAUKZPO-JOCHJYFZSA-N	461.449	2.779	30	1	JFEF	
C=CCNS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1	587897065	QHDSQUWNOIINCQ-UHFFFAOYSA-N	481.357	2.866	30	1	JFEF	
C[C@@H]1C=C[C@@H]2[C@@H]1C[C@@H]1C=CCCC(O)=C3C(=O)N[C@@H](C3=O)[C@H](O)CCNC(=O)C=CC=CC[C@H]12	2356376755	YVLAFZPZBWKPAA-UTZUWAQBSA-N	466.578	2.660	30	1	JFEF	
CC(C)C(O)=CC(=O)[C@]1(C(=O)[C@]2(C)C[C@H](C(C)(C)O)OC2=O)C[C@@H]2[C@H](CC[C@@]2(C)O)[C@](C)(O)C1	2356407180	RVUFPBKHGXMUHA-PZHFDGDYSA-N	480.598	2.624	30	1	JFEF	
C[C@@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	103993452	XCTWLMIVWVRXQS-KXSWNSJYSA-N	491.588	2.830	30	3	JFEF	
CC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1	13808275	BEKYMPWGANBKBK-UHFFFAOYSA-N	480.499	2.638	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@@H](C)CC	82166148	SOSDGVWSIUSKRY-VJBMBRPKSA-N	470.614	2.587	30	1	JFEF	
C/N=C(\[C@@H](C=N)NC(=O)c1nc(-c2c(F)cccc2F)sc1N)N1CC[C@H](N)CC(F)(F)C1	261165875	RXWWMTWJZMLSIP-JYBPITKISA-N	485.511	2.505	30	1	JFEF	
NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccc(O)cc2)=N/OCc2ccccc2)cc1	1857546288	KUUJWIJNXRPGQZ-SLEBQGDGSA-N	467.547	2.514	30	1	JFEF	
C[C@@H]1C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C[C@H]1C	2356571321	ODFGLJQOCBLUPX-SKXIAVEUSA-N	488.621	2.546	30	1	JFEF	
C=CCC[C@@H]1CCC[C@]2(CCC[C@H](CCCNC(=O)[C@H](C)[C@@H](O)CNC(=O)CCOC)O2)O1	2356588728	DXEYXEKGPLFLIK-KEPQXFQLSA-N	468.635	2.833	30	1	JFEF	
C=C1[C@]2(C(=O)OC)[C@H](OC(C)=O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(O)C3=CC(=O)OC(C)(C)C3=CC[C@]12C	2356718866	IIIVMNUBQBBBCC-XBBFICGBSA-N	472.534	2.592	30	1	JFEF	
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccn1	13776910	HYGHKRXESWZJHZ-JPYJTQIMSA-N	479.581	2.507	30	1	JFEF	
C=C[C@](C)(O)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@@H](CO)CCO	36410710	WWPCIPLSEBENOX-WGRWQZLOSA-N	450.572	2.863	30	1	JFEF	biogenic,in-vitro
CCC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95703455	ZISYKXVWOHPYMS-KNKQGSTJSA-N	464.628	2.721	30	1	JFEF	
C[C@H](OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1)C1CC1	219281941	RKEXAGNBPAEFEV-AWEZNQCLSA-N	455.494	2.900	30	1	JFEF	
N#CN=C(Nc1cccc(OC(F)F)c1)N1C[C@@H](N2CNCC2=O)C(c2ccc(Cl)cc2)=N1	653866625	MLGIGZIVNMAVEU-QGZVFWFLSA-N	473.871	2.668	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NCC1CCOCC1	1772603976	PUZVBNZCFGDFPA-OAQYLSRUSA-N	480.544	2.969	30	1	JFEF	
N#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1OC[C@H]1CCCCO1	1772614618	AKMMIWAVLPTNNU-GOSISDBHSA-N	451.483	2.586	30	1	JFEF	
NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)cc1	1857770960	IOWJSVZMMFDKHI-NLRVBDNBSA-N	463.563	2.742	30	1	JFEF	
C=C[C@](C)(O)CC[C@@H]1C(C)=C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2OC(C)=O)[C@H]2[C@@]1(C)CCC[C@@]2(C)C=O	2356382672	JFXTVJUGZGARGJ-HKRHYGBKSA-N	494.625	2.686	30	1	JFEF	
C=C[C@](C)(O)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C=CC(C)=C[C@@H](CO)CCO	2356546024	WWPCIPLSEBENOX-HVCBDKPISA-N	450.572	2.863	30	1	JFEF	
CC1(C)O[C@](O)(C[C@]23C[C@]45C[C@]4(C[C@@H]2O3)[C@H](c2ccoc2)OC5=O)C[C@H]1[C@@]1(C)C=CC(=O)O1	2356590702	YQAXJVKANJHQPH-DBSBVXBLSA-N	456.491	2.951	30	1	JFEF	
O=C1[C@H]2[C@@H]3[C@H](CC[C@H]2C(=O)N1c1ccc(F)cc1F)/C(=N\OCc1ccccc1)C[C@@H](O)[C@H]3O	34148815	ZDSGMHGVDUGDOG-WAGFIWFQSA-N	470.472	2.795	30	1	JFEF	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	253637178	RWPMKFVXMVWXCI-UYWLWUBISA-N	454.510	2.639	30	1	JFEF	
O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1	1772641732	PIQGKECRXCSKSI-IMNZFKDRSA-N	468.355	2.864	30	1	JFEF	
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)[C@H](Cc3ccc(I)o3)S2)cc1	28888556	JIHIAXKXXJUGSL-LBPRGKRZSA-N	476.317	2.712	30	1	JFEF	
COc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N/N3CC(=O)NC3=O)CC(C)C)oc12	45301381	USRWJWNFTJNLBV-ZHOULANPSA-N	499.568	2.654	30	1	JFEF	
COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C#N)cc1	169353413	DEICWEOUUHPMHI-SXWKCWPCSA-N	467.547	2.627	30	1	JFEF	
C[C@H]1CN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CCN1S(C)(=O)=O	1857759863	UMLAYJWEEJPHPP-INIZCTEOSA-N	473.574	2.610	30	1	JFEF	
CC(C)[C@H]1C(=O)C(=C(O)C=CC=CC=CC=CC=C[C@H]2O[C@H]3C[C@@H](C)O[C@H]3[C@H]2O)C(=O)N1C	2356284565	JPNNNEKRFYTZIM-YZWCBREISA-N	455.551	2.951	30	1	JFEF	
CCCC#Cc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccccc4C)CC(=O)N3[C@H]2CO)cc1	95796947	YGJZTJCUYCBWQH-OTNCWRBYSA-N	452.576	2.506	30	1	JFEF	
O=C(Nc1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95866376	VVQLWWMGDRPEQA-GSLIJJQTSA-N	452.514	2.684	30	1	JFEF	
CO[C@H]1/C=C\CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O	169290485	DRTDWJXSZRHXMO-KNJGYZFLSA-N	487.593	2.967	30	1	JFEF	
CC1=C(COc2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)N[C@H](c2ccccc2F)O1	169686468	KLFTWJZFKVEJRY-GMAHTHKFSA-N	478.542	2.996	30	1	JFEF	
COc1cc(O)c2c(c1C(=O)NCc1cc3ccccc3o1)OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@]12C	169723318	ZEBGZGXPWDLBBS-RXFWQSSRSA-N	475.453	2.968	30	1	JFEF	
C=C1[C@H](OC(=O)C=C(C)CC)[C@H](O)[C@@H]([C@]2(C)CO2)[C@H]2[C@@H]([C@H](C)OC(C)=O)[C@@H](OC(C)=O)C[C@@H]12	2356446749	QDBZIKDKBOCSPO-BGYNSBCJSA-N	464.555	2.726	30	1	JFEF	
O=C(COc1cccc2ccccc12)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	36185320	GHMUZYAVZXWJIP-NHCUHLMSSA-N	466.559	2.835	30	1	JFEF	
O=C(COc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)Nc2ccccc2)cc1)NO	72176465	SEUBTQOBAJMDTR-QHCPKHFHSA-N	461.518	2.870	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95874526	CKCTYAWHDSXKPY-QKDODKLFSA-N	452.558	2.941	30	1	JFEF	
CCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	253695549	BQEJAAIPKDQEPV-GOCWOMIUSA-N	466.521	2.949	30	1	JFEF	
N#Cc1nc2nc([C@@H](N)Cc3cc(Br)c(O)c(Br)c3)[nH]c2nc1C#N	586978611	YNEIVYBDHRWEDY-VIFPVBQESA-N	463.093	2.569	30	1	JFEF	
O=C(NO)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(OCCCCCF)cc2)cc1	1857609422	LXWCLFCLBYYKME-GMAHTHKFSA-N	454.498	2.686	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H]2CO[C@]3(O)C[C@H]4[C@@H](C[C@@H]5O[C@@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@]2(O)[C@]43C)C1	2356517420	JHGQZOZYOJZSAH-CQOIGVCNSA-N	484.589	2.833	30	1	JFEF	
CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@H]1[C@H]2[C@H](O)C[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]132	2356573300	ISIMZJJFYXBSQO-IESPFSQYSA-N	456.491	2.505	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95700889	TYSYYWYRZGEHPF-IECBHUPTSA-N	479.577	2.579	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95712257	WFULVDFWQAKLIX-REHUZNOOSA-N	478.593	2.867	30	1	JFEF	
COC(=O)[C@@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)NC(C)=O	587884375	KGJFLFXMKGRNIK-OAQYLSRUSA-N	461.345	2.924	30	1	JFEF	
CCCn1cc(Nc2cc(-n3ncc4cc(C#N)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1	1772592971	PKOSDQDNBPVSMM-HXUWFJFHSA-N	491.531	2.876	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCC1=C[C](N)NC=C1)C3	2356864201	VBIOKTWOYLHTBB-XMERXJNXSA-N	481.525	2.862	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95700887	TYSYYWYRZGEHPF-GLDPYIMESA-N	479.577	2.579	30	1	JFEF	
CC[C@H](C)/C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CN1CCO	238788476	CZNRWTXPKFAZAT-HTRAIYNLSA-N	475.969	2.938	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@@]3(O)[C@H]4[C@H](CC[C@]23C)[C@@]2(C)C(=O)C=CC[C@]2(O)[C@@H]2O[C@H]42)C1	255213607	GRKSPXDGNSOVDH-GWNXEGMQSA-N	486.605	2.610	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@@H]12)[C@@H](OC(=O)/C(C)=C\C)[C@H]1O[C@@]31C	523041831	TWIYPAHWGBDIKN-YPAKPBCYSA-N	458.507	2.559	30	1	JFEF	biogenic
CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)cc3ccccc13)c(=O)n2C1CC1	38578186	VCGMQPVGMUTNKP-HXUWFJFHSA-N	497.603	2.550	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C	82165369	KUVWWVHZBSJKRX-DHIUTWEWSA-N	484.641	2.896	30	1	JFEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)C1CCCCC1	142131042	YAFFTUAKIXSELV-UHFFFAOYSA-N	455.584	2.799	30	1	JFEF	
CC1=C(C)[C@H](O)[C@H]2C=CC[C@@H](C)C[C@@H](O)[C@H]3O[C@H]3C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]13	1534690744	DAOMSLPFWWIXQB-LMLQBZAKSA-N	490.600	2.822	30	1	JFEF	biogenic
C/C(=N\N=C1NC(=O)[C@H](C)S1)c1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1	1857554489	WBVIMJIWUMRNIG-ZXCVBSDHSA-N	470.532	2.925	30	1	JFEF	
CC(=O)O[C@@H]1[C@@H]2C(C)=CC(=O)C[C@@H]2[C@]2(C)[C@H](OC(C)=O)CCC(C)(C)[C@@]2(O)[C@@H]1OC(C)=O	2356414347	UKCLBFMSESUKRZ-JJYGETJPSA-N	450.528	2.504	30	1	JFEF	
C=CC(C)(C)c1[nH]c2ccc(C[C@H](OC(C)=O)C(C)(C)O)cc2c1C=C1NC(=O)[C@@H](C)NC1=O	2356805152	VESAPIJMLQTAHA-SZNDQCEHSA-N	467.566	2.852	30	1	JFEF	
C/C(=N\NC(=S)NNC(=S)Nc1ccccc1I)c1ccccn1	13650674	OMXQWYUDBNMLFZ-VXLYETTFSA-N	470.365	2.776	30	1	JFEF	
CC(C)[C@@H](NC(=O)[C@H](Cc1ccccc1)[C@@H](C)S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	28022863	LCNWKJSQAZGQOZ-ZINXYGQCSA-N	472.607	2.822	30	1	JFEF	
CCC[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1)O2	95848412	RNTUPXCRIOWRKB-MIUUGJTFSA-N	479.621	2.946	30	1	JFEF	
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1N1CCOCC1	587885566	OUVZZPMWCUJCML-UHFFFAOYSA-N	462.333	2.722	30	1	JFEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(CC(NC(C)=O)(C(=O)O)C(=O)O)c2c1	587907087	DAMSAKPHKDRNJQ-UHFFFAOYSA-N	454.866	2.816	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1N[C@@H]1CC[C@H](F)C1	1772599751	FUGDNJSQRKMYJH-FRQCXROJSA-N	469.496	2.828	30	1	JFEF	
COC(OC)C(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	2356342989	IUIYEHXOIMMQJY-YFTWILKASA-N	496.547	2.993	30	1	JFEF	
N#Cc1ccccc1S(=O)(=O)N[C@H]1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)C1	13859889	QFTNRJFCJNHEPW-NRFANRHFSA-N	453.564	2.973	30	1	JFEF	
C#CCNC(=O)OCCOCCOCCOCC[P@@](=O)(OCC)Oc1ccc([N+](=O)[O-])cc1	73240683	AXTIQNVRQFGTLH-MGBGTMOVSA-N	488.430	2.612	30	1	JFEF	
CC(=O)OC[C@]12[C@@H](CC[C@H](OC(C)=O)[C@]13CO3)[C@](C)([C@H]1C[C@@H]3C=CO[C@@H]3O1)[C@@H](C)C[C@H]2OC(C)=O	230540609	QVORLEZTALRJNW-JYGGJEPESA-N	492.565	2.900	30	1	JFEF	in-vitro
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]23O[C@@]2(C)[C@H](C)C[C@@H](OC(C)=O)[C@@]3(C)[C@@H]2Cc3occc3[C@](C)(O)[C@@H]12	238766408	XFBKUWVLEJBLBR-TXLMXEBGSA-N	490.549	2.658	30	1	JFEF	
N#Cc1ccc(-c2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cnc2N2C[C@H](O)[C@@H](O)C2)[nH]1	1772638104	SWDHFHOGDUBMEQ-OALUTQOASA-N	489.866	2.910	30	1	JFEF	
CC1=CC=C[C@@H]2[C@H](O)[C@H](C)CN2C(=O)CC(=O)C=CC(C)=CC=CC[C@H](O)[C@@H](O)C(=O)C=CC=C1	2356398314	XQPJCMNTABXHMR-VTOMIKQJSA-N	481.589	2.522	30	1	JFEF	
COC(=O)[C@H]1OC(=O)[C@H]2O[C@@]23[C@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@@]13C	96940564	CDTMPWYDQKWYFT-NMEBUNKFSA-N	476.566	2.992	30	1	JFEF	
C=C[C@](C)(O)CC[C@@H]1C(C)=C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2OC(C)=O)[C@@H]2[C@@](C)(C=O)CCC[C@@]12C	2356382673	JFXTVJUGZGARGJ-KEXOLHHCSA-N	494.625	2.686	30	1	JFEF	
CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)C[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]12C	2356457168	GBFXGXNAYJIMSC-RSLZZENGSA-N	490.549	2.947	30	1	JFEF	
CC(=O)NCCS[C@@H]1C[C@H](O)[C@H](C)O[C@@H]1O[C@H]1C=CC2=Cc3ccc(CC#N)c(Cl)c3[C@@]21O	2356593721	VDEAAOROPYVPJO-UIPWBARPSA-N	491.009	2.679	30	1	JFEF	
CC(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95715788	OTXCYHZSFZWDPP-AXHZCLLHSA-N	476.639	2.865	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccn1	95726505	LBPMIICUTGGRBI-WZOHSFFVSA-N	483.634	2.744	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)C(=O)C1CC1	95727565	ZHXHBDABJMOKHC-GGUMNFRJSA-N	497.617	2.862	30	1	JFEF	
C=C1C[C@@](Cn2c(=O)c(C)nn(C[C@]3(c4ccccc4)CC(=C)C(=O)O3)c2=O)(c2ccccc2)OC1=O	103284379	CJIVOWQMVXCCHX-IZLXSDGUSA-N	499.523	2.511	30	1	JFEF	
C/C=C(/C)C(=O)OC[C@]1(O)C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@H](OC(=O)/C(C)=C/C)C(=O)C=C(C)[C@@H]21	238787393	SOZAZZBFZWENCE-SAYRDLTOSA-N	460.523	2.592	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCNC(=O)OC(C)(C)C)C(=O)[C@]12C	2356762765	SHEGETRBZJWLPL-RUZDIDTESA-N	486.521	2.683	30	1	JFEF	
CC(C)=CC(=O)O[C@@H]1/C=C/[C@@](C)(CC[C@@H](O)C(C)(C)O)C/C=C(/CO)C(=O)/C=C/[C@@]1(C)O	14828887	GFAQUYIQNBAVAL-HYKPNLTISA-N	450.572	2.538	30	1	JFEF	biogenic,in-vitro
CC(=O)OCC(=O)[C@@]12ON3CCC[C@@H]3[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	72135670	ZWMXEGCFWQZPPL-XKSOFVJDSA-N	469.578	2.772	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(O)[C@H]67)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1	102311668	UGFXGERAVXLFDK-IBJOPEQMSA-N	493.600	2.995	30	1	JFEF	
Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)CC[C@@H]4[C@H](C)NC(=O)[C@@H](C#N)[C@@H]4C)CC3)n2)cc1	618014987	HIQQVCVRDQNJKN-LJCDUQBNSA-N	478.597	2.941	30	1	JFEF	
Cn1cc(-c2ccc(N([C@H]3CC[C@H](N=c4ccc(C#N)c[nH]4)CC3)S(C)(=O)=O)cc2)cn1	1857744497	VJFZHLXFXHOTLG-AQYVVDRMSA-N	450.568	2.965	30	1	JFEF	
CC[C@@H]1O[C@@H]1[C@H](O)[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C=C[C@@H]1C	2356444196	OJIGYIUKZGGREW-DSDICVEASA-N	494.625	2.995	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O	95701670	FOFCISWRSWWZTB-YDIMBITNSA-N	488.650	2.865	30	1	JFEF	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4OC)cc3)[C@H]2C1	95873898	IKHAPNKTARGEJT-DGWZTRNLSA-N	468.619	2.669	30	1	JFEF	
C[C@@H]1N[C@H](CCCC[C@@H]2C#CC[C@H]3C[C@@](C)(CCN3)NC[C@](O)(CC(=O)O)CCCC2)CC[C@@H]1O	2356291407	TWVFRTLVMWXBJM-HHECQTRPSA-N	491.717	2.938	30	1	JFEF	
COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@H]4[C@]3(C)[C@H](C[C@@H](OC(C)=O)[C@@]4(C)OC(C)=O)[C@@]2(C)C1=O	2356340244	KKKBNDJGZIGAIY-WMNUBYFUSA-N	462.539	2.973	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	2356426369	WDHSBASYULCSAT-KPXMJNKXSA-N	486.605	2.514	30	1	JFEF	
CC(C)CC[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C	2356456111	RVMAVGROMRTERF-FNBIHKSPSA-N	464.643	2.595	30	1	JFEF	
O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccs2)/C1=C(/O)c1ccc2c(c1)OCO2	104007352	NKQXUXJSJDQVKL-LCPUNJGISA-N	456.520	2.621	30	3	JFEF	
C[C@H](Cc1ccc(Oc2ccc(C#N)cn2)cc1)NC[C@H](O)COc1cccc2c1n(C)c(=O)n2C	40576990	JRKWUBZQYVZHCA-NQIIRXRSSA-N	487.560	2.896	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(=O)NO)N3CCCCC3)cc2)c2ccccc2n1	68248518	XYPVMSYCSIAWKF-DEOSSOPVSA-N	498.605	2.760	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95708834	XXFQEROVZJYNRO-CZSZKKDXSA-N	486.634	2.585	30	1	JFEF	
COc1ccc2c(c1)/C(=N\OCCN1CCOCC1)c1c-2c(N2CCNCC2)nc2ccccc12	64574060	MTNOUBCHLQPGQW-URGPHPNLSA-N	473.577	2.735	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C	82235810	GKWZEGHHQCWDRK-FGZHOGPDSA-N	470.614	2.587	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)CC1CCOCC1	95710172	HTUSBOZARLPSMZ-ZYLNGJIFSA-N	490.666	2.575	30	1	JFEF	
N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CCC[C@H](O)C3)n2)CC1	96173467	KMJHIEHDNXEDFZ-OALUTQOASA-N	459.554	2.698	30	1	JFEF	
CO[C@H]1CCN(C(=O)c2nn(C)cc2/N=C(\O)c2nc(C3CC3)ccc2Nc2cncnc2)C1	148089359	JQTNBRILRBRBAQ-INIZCTEOSA-N	462.514	2.723	30	1	JFEF	
CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cn5cc(C#N)ccc5n4)c3)sc2C1	167960543	ZKEOGVJHOPVXKV-UHFFFAOYSA-N	471.546	2.833	30	1	JFEF	
N#Cc1cccnc1N1CCN(C(=O)c2cccc([C@H](N)c3nnc(O)c4ccccc34)c2)CC1	653780413	VMMQLSBSRVJETC-QFIPXVFZSA-N	465.517	2.613	30	1	JFEF	
C=C(C)[C@@H](NC1=C(N=C2C=CC=C(C(=O)N3CCC[C@H](O)C3)C2=O)NSN1)c1ccc(C)s1	2356704695	DMWWMAWLRXGZPA-HNAYVOBHSA-N	485.635	2.636	30	1	JFEF	
CC(C)[C@H](NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	11687965	IJDRKLVIHFOAFT-ACRUOGEOSA-N	458.580	2.576	30	1	JFEF	
CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CCCCN	28011197	BCPAIJNLXQFVAR-RJGXRXQPSA-N	490.645	2.671	30	1	JFEF	
CCOC(=O)[C@@H](CS)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	28570270	NBKGUYRPVXYOPF-IWMITWMQSA-N	458.580	2.921	30	1	JFEF	
CCS(=O)(=O)/N=C(\O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccccc1	28767963	NZZMYEAFMYBGSF-DFZMVLKISA-N	479.595	2.971	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C	82236520	RHHYPAAEPFCBES-RTWAWAEBSA-N	491.032	2.932	30	1	JFEF	
O=C(NCC#Cc1ccc2ncnc(-c3cn[nH]c3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O	96176321	AYKHAQCSHOAWDC-UHFFFAOYSA-N	497.465	2.685	30	1	JFEF	
C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)C(C)=CC	2356410591	PCVNWLLLIYHKJV-DEULPJHUSA-N	464.555	2.567	30	1	JFEF	
CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3[C@H](O)C[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@@H]3C(=O)C[C@@H]12	2356573299	ISIMZJJFYXBSQO-BOVDDNCHSA-N	456.491	2.505	30	1	JFEF	
Cc1ccc(N=C2N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)NCc4cccs4)[C@H]3S2)cc1Cl	2356808856	AKSIMNFERDZFHL-CZIOMAOESA-N	452.001	2.829	30	1	JFEF	
C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c(F)c1	26840749	FOKWCWLXPGZVGU-NRFANRHFSA-N	496.495	2.611	30	1	JFEF	
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O	66123063	ZBBLUCWHEGMDRO-RBUKOAKNSA-N	457.612	2.955	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2ncc(C#Cc3cccnc3)cc2C1=O	95708506	LCFZWTHLHXGWJN-SWYRRKHMSA-N	485.588	2.624	30	1	JFEF	
N#C[C@@H]1CN(C(=O)OC2CCOCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	205039112	ICTMHLMSIULYBP-KUHUBIRLSA-N	456.478	2.567	30	1	JFEF	
CCNC(=O)N[C@H]1CC[C@](C/N=C2/NS(=O)(=O)c3cccc(OC)c32)(c2ccccc2)CC1	473112648	FXRXSLYILRGOMI-XZMJRDFISA-N	470.595	2.933	30	1	JFEF	
CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cc(C#N)c(C(F)(F)F)cc4[nH]3)CC2)CC1	586956113	VFJDVNXNIDXXBO-UHFFFAOYSA-N	498.531	2.766	30	1	JFEF	
N[C@@H]1CCc2nc(Br)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n2C1	587890348	BRINMYXIUSYIHR-CYBMUJFWSA-N	456.171	2.936	30	1	JFEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1Cl	653803729	SJKJTQWHVGGMEM-WMZOPIPTSA-N	495.388	2.697	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	2356740907	UFLLAIAWPSWXOC-ADRJBNASSA-N	489.613	2.518	30	1	JFEF	
C=C1[C@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(CCC(=O)O)C(C(C)(C)O)=CC[C@]12C	2356788906	CQJRHJLQZVCBIG-IQQXYGLNSA-N	476.566	2.609	30	1	JFEF	
C=CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)s1	29345158	SUBVPGRHSNCYAQ-QGZVFWFLSA-N	484.534	2.946	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@@H](C)CC	82236663	IFDMXBKTOHZQNS-RBDMOPTHSA-N	491.032	2.932	30	1	JFEF	
CC(C)CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)(C)O)=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2	100777244	QHYRSOLVOPZTHU-DGRZLQMBSA-N	480.554	2.803	30	1	JFEF	endogenous,in-man
CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O	104367340	MUUPMBIZODKNQS-OAQYLSRUSA-N	479.021	2.912	30	1	JFEF	
C=C(C)[C@H]1CC[C@]2(C)CCC[C@@](C)(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@H]2C1	238735990	DYEGAZNMBIYWDG-VJVAZHBNSA-N	471.602	2.791	30	1	JFEF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cc(Cl)nc(C#N)c4[nH]3)cccc12	586935535	LQTBLUMUFIYCSC-HNNXBMFYSA-N	497.968	2.597	30	1	JFEF	
C[C@@H]1C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@@]1(C)O	2356464804	TZGRZUNWHGVRMU-OBEGPHPESA-N	488.621	2.546	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356518750	AYIFDTLEURDAHR-HODYBQHYSA-N	486.605	2.610	30	1	JFEF	
CN(C)c1ccc(/C=N\N(CCC(=O)NC(C)(C)C)C2=NS(=O)(=O)c3ccccc32)cc1	13138481	KZSIHYJDOKCODA-JLPGSUDCSA-N	455.584	2.842	30	1	JFEF	
C#Cc1occc1[C@@H]1C[C@]2(C)[C@H]3C(=O)[C@@H](OC(C)=O)C[C@@H](C(=O)OC)[C@]3(C)CC[C@H]2C(=O)O1	299829419	UQCYTCPLHRBBEH-OKIGDJELSA-N	456.491	2.981	30	1	JFEF	
C[C@@H]1CN(NC[C@H](O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)C[C@@H](C)O1	473134890	JIVVUPWZBDEZRS-OEXDDDADSA-N	457.518	2.935	30	1	JFEF	
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@H]1N[C@H](C(=O)O)Cc2cccc(F)c21	962922180	PCOXSCHRICUXLY-AZUAARDMSA-N	455.291	2.600	30	1	JFEF	
Cc1nc([C@H](O)CN2[C@H]3CC[C@H]2[C@H]2CC[C@H]3N2C[C@H](O)c2ccc3c(c2C)COC3=O)ccc1C#N	1772638969	PQMILJXDEYIHAT-NZQVLCFASA-N	488.588	2.687	30	1	JFEF	
COc1ccc(-c2cc(OCCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cn1	1857549814	QNCXKDYQAJKKNH-UHFFFAOYSA-N	475.509	2.823	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@H](O)[C@@H]5O[C@]56[C@H](O)C=CC(=O)[C@@H]6[C@H]4CC[C@@]23C)C1	2356403726	SSDZJKXHHVQDAH-YKCIITNSSA-N	456.579	2.961	30	1	JFEF	
COC(=O)[C@@]1(C)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]2[C@H]2CN=C(SCc3ccc(C#N)cc3)N21	61944641	YCOUQBLBTIQXHW-SBZFUYPRSA-N	488.569	2.578	30	3	JFEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](Sc1ccc(OC)c(OC)c1)C(=O)NO)C(C)(C)C	13802330	BHBFUQWAFABBLJ-AYOQOUSVSA-N	483.631	2.609	30	1	JFEF	
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(/C=N\OCC(=O)O)o2)cc1	64564989	GFZSYLKDYCJNJJ-AFPJDJCSSA-N	457.386	2.990	30	1	JFEF	
O=S(=O)(/N=C(\O)c1cccc(/C(O)=N/S(=O)(=O)c2ccc(F)cc2)n1)c1ccc(F)cc1	73164114	LEHUSUMDRPMKOB-UHFFFAOYSA-N	481.458	2.747	30	1	JFEF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95701757	SVHDJHXOVPVBNZ-MCFFVMPBSA-N	495.580	2.832	30	1	JFEF	
COc1cc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)ccn1	222093652	VFPOCCFTSWBEBY-UHFFFAOYSA-N	455.519	2.769	30	1	JFEF	
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	255221433	JNTQSSGVHLUIBL-QALCKJDESA-N	464.643	2.883	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=CC(=O)[C@H](C)[C@@H]3C2)[C@@H](OC(C)=O)[C@@H]1O	2356385411	MFXOXMMWHYLYQN-KOOJKUMWSA-N	466.571	2.948	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356507573	CXUVHKHTRCESOJ-VSNIDVGNSA-N	488.621	2.690	30	1	JFEF	
C=C(CC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO	2356698864	RFMGKGFJXNLBSR-PEORTYKCSA-N	480.686	2.634	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C	44362249	YDCAYRNXFGXGAJ-DETVFNIRSA-N	460.611	2.835	30	1	JFEF	
CC1=NN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)C(=O)/C1=N/Nc1cccc([N+](=O)[O-])c1	45320813	SKHUTAQLYXLVPL-DARPEHSRSA-N	463.406	2.601	30	1	JFEF	
COc1nn(C)cc1C(=O)Nc1cc(C)cnc1N1CCN(Cc2ccc(C#N)c(F)c2)CC1	1857539474	XHDBWZQEPVOTMQ-UHFFFAOYSA-N	463.517	2.717	30	1	JFEF	
CCCN1CC(=O)N2[C@@H](Cc3c(n(Cc4ccc(C(=O)NO)cc4)c4ccccc34)[C@@H]2C)C1=O	1857773128	PNSCXVKMXNVVCY-AOMKIAJQSA-N	460.534	2.875	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2	95708999	IDAFVMWGMKMZNI-BPYKYCOYSA-N	492.620	2.795	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95712143	DWRMQAPFHVFCQV-JXALWOEJSA-N	499.633	2.630	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@H](O)[C@@](C)(O)[C@H](OC(C)=O)C/C=C(\C)CC/C=C(\C)C[C@@H](OC(C)=O)[C@@H]12	96085581	IQBWQYJKNHZZBD-MXWKRVGCSA-N	450.528	2.526	30	1	JFEF	in-vitro
CN(C)[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1	221884188	WQPOTWFXOOAHHW-IFIJOSMWSA-N	484.504	2.814	30	1	JFEF	
CC1=CC2=C([C@@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	587837361	GCQLDZCEDGGNHU-RTPNBYRBSA-N	450.304	2.973	30	1	JFEF	
N#Cc1nc(C(=O)NCC2(C(=O)O)CCS(=O)CC2)c(O)c2ccc(Oc3ccccc3)cc12	1772609991	SONJHASJOGKTSQ-UHFFFAOYSA-N	479.514	2.948	30	1	JFEF	
COc1ccc(C#Cc2ccc(OC)c([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)c2)cc1	1857637892	KYZYYKVKDRZUOD-RAVGUYNFSA-N	496.512	2.970	30	1	JFEF	
C#CCN(C)C(=O)C[C@@H]1c2[nH]c(=Nc3cccc(O)c3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356538537	HZEPYQPELSMXLW-BPSUIPMCSA-N	483.634	2.911	30	1	JFEF	
C=C(C)[C@@H]1CC=C2C(=O)O[C@@H](C[C@](C)(O)[C@@H](OC(C)=O)c3cc(C(=O)OC)c(o3)C1)[C@@H]2OC(C)=O	2356785791	XOPXSSDJKFTOQG-TYZVORIUSA-N	490.505	2.734	30	1	JFEF	
CC(C)CCC(=O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3[C@H](O)C[C@@]12C	2356843754	NPBZEMOJGSURAF-NSUHFZFRSA-N	462.627	2.803	30	1	JFEF	
CCC1=C2CC[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@H]2[C@@]2(Cc3ccccc3)/C(=N\CCOC)OC(=O)N2C1=O	102881132	KHUVOONXERYEFI-TWKBRBKVSA-N	493.560	2.743	30	3	JFEF	
CCC1=C2CC[C@H]3C(=O)NC(=O)[C@H]3[C@H]2[C@@]2(C)/C(=N/CCc3c[nH]c4ccccc34)OC(=O)N2C1=O	13812879	DXODKEZOPLXCSH-OTNTVVPHSA-N	474.517	2.865	30	1	JFEF	
N#CCNC(=O)[C@@H](CSCc1ccccc1)NC(=O)c1cccc(NC(=O)Nc2nncs2)c1	82064802	GGWQMBGLZSFHDK-GOSISDBHSA-N	495.590	2.854	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)CC1CC1	95715926	OCSJPRQHUODFIE-UMEGOILYSA-N	483.634	2.592	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95733322	FGDWBZCHFJENJN-BKSPAHHJSA-N	492.620	2.947	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95734289	YTUJKVHLLCOJEP-SKPFHBQLSA-N	499.633	2.630	30	1	JFEF	
CN(C)[C@@H]1COc2cc(F)c(C#C[C@@](C)(O)c3ccccn3)cc2-c2nc(C(N)=O)sc21	219488996	VZWASDXIWDPOPT-WAIKUNEKSA-N	452.511	2.697	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1	257441991	IBJZGHYOMSKIJB-CBCAZQTJSA-N	486.605	2.514	30	1	JFEF	endogenous,in-man
CNCCOc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(NC(=N)NC)c1O	2356366573	LWFNCSUCAPLJBG-UHFFFAOYSA-N	470.570	2.961	30	1	JFEF	
CC(C)(CO)N=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)CC[C@]12O	2356744603	UKNMWDWOUPXIEF-XJVGGPHUSA-N	475.626	2.541	30	1	JFEF	
CCCCOc1ccc(S(=O)(=O)N2C/C(=N\OCc3ccccc3)C[C@@H]2C(=O)NO)cc1	27619468	UBBBKPVDKLDZNE-AXVPLRHPSA-N	461.540	2.707	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95699886	FREIDSZYMCYVTM-BKSPAHHJSA-N	485.650	2.990	30	1	JFEF	
C[C@@H]1OC(=O)c2c(O)cc(OCCNc3ccccn3)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	169331614	OUTAOFSQGMSHNJ-MXAFNZIMSA-N	482.533	2.724	30	1	JFEF	
COc1cc(OC)cc(N(CC#C[C@@]2(O)CCNC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204172326	JJPFEPQJBUBRFW-HHHXNRCGSA-N	484.560	2.913	30	1	JFEF	
CCOC(=O)c1ccc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2c1	586960077	VBJDAKPCDZDQDR-UHFFFAOYSA-N	462.524	2.987	30	1	JFEF	
CN1CCCC[C@H]1COc1cc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)ncc1C#N	1772629990	WDVZJDYTYBVREE-IBGZPJMESA-N	464.526	2.501	30	1	JFEF	
C[C@@]1(c2cccc3ccccc23)NC(=O)N(C[C@@H](O)CN2CCN(c3ccccc3C#N)CC2)C1=O	1857774776	KAIYJBUQISWUCP-DWACAAAGSA-N	483.572	2.662	30	1	JFEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](OC(C)=O)[C@](C)(O)C[C@H]2C=C(C(=O)O2)[C@H](OC(C)=O)C1	2356829708	JBICDDZRZXQOIJ-IZQGFYSXSA-N	490.505	2.734	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)N(C)c3ccccc3)CC2)cc1	34802400	WXIYDIUGDDBCAM-UHFFFAOYSA-N	499.589	2.706	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@@H](C)CC	82166144	SOSDGVWSIUSKRY-AJSBUHFISA-N	470.614	2.587	30	1	JFEF	
O=C(Cc1ccccc1S(=O)(=O)c1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1)NO	653777771	ATZPVLVGDZFBHG-UHFFFAOYSA-N	494.525	2.632	30	1	JFEF	
COc1ccc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cc1	1857553231	WTCNUMNGPFXKCP-UHFFFAOYSA-N	454.531	2.794	30	1	JFEF	
C=C1N[C@H]([C@H](C)CC)C(=O)NCCc2ccc(OC)c(c2)C[C@H](NC)C(=O)N[C@@H]1[C@H](C)CC	2356652066	NSGRWGMQFRTZTK-AJPLMMRLSA-N	458.647	2.547	30	1	JFEF	
CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@H]3C[C@H]4C=CC(=O)C5=C(O)[C@@H](CCNC(=O)CC=C[C@H]4[C@H]3C=C[C@@H]21)NC5=O	2356796840	NOCMGYGZSVTNCQ-NLJJPDMZSA-N	478.589	2.804	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(OC)cccc23)cc1	3820770	DWBZTKJXPJGGSU-UHFFFAOYSA-N	455.492	2.590	30	1	JFEF	
N#C/N=C(\N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5	13556256	XNDXLWXMLIMVAF-NZHOUOPXSA-N	496.571	2.780	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccccc1F)O2	95703638	SAUSNSJOVHORSL-IXFSTUDKSA-N	498.555	2.603	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O	95715986	YSLCQOHPQKKJSC-OSWQYVSFSA-N	491.588	2.893	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c(C)c2)c1C#Cc1ccc(N)nc1	148671376	BPKWXBSQPKUOLV-HXUWFJFHSA-N	489.601	2.651	30	1	JFEF	
CCN1CCC[C@H]1CNC1=C2C(=O)c3c(O)ccc(O)c3C(=O)C2=C(NC[C@H]2CCCN2CC)CC1	169323882	INZVTWGAPRONFP-HDICACEKSA-N	494.636	2.927	30	1	JFEF	
O=C(C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO	3821408	QLLHBFHVPQQFRB-RPWUZVMVSA-N	459.546	2.785	30	1	JFEF	
CN1C(=O)NC(=O)[C@]12Cc1ccc(NC(=O)CN(Cc3cccc(C#N)c3)C(=O)C(C)(C)C)cc1C2	45284652	ZZYXXOSURLRYEJ-HHHXNRCGSA-N	487.560	2.591	30	1	JFEF	
COCC#Cc1ccc(CC[C@H]2O[C@H]3CC[C@H](CO)O[C@H]3C[C@H]2n2cc(C3(O)CCCC3)nn2)cc1	95796066	UDQCXMXCCGEFEA-OYHZZYGJSA-N	495.620	2.909	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO	95797887	SHFJLLGNFUOVQL-NYULUDCUSA-N	480.520	2.626	30	1	JFEF	
CC(=O)OC[C@@]12[C@@H](O)C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)c3ccoc3)[C@H]1CC[C@H](O)[C@]21CO1	146008777	DXKNBOULLLBFAY-WDBPYMAQSA-N	450.528	2.770	30	1	JFEF	
CS(=O)(=O)[C@H]1[C@@H](O)[C@@]2(O)c3ncc(Cl)cc3O[C@@]2(c2ccc(C#N)cc2)[C@@H]1c1ccccc1	1911575871	KXCNDQQWXQYPFV-VEEZHQPXSA-N	482.945	2.654	30	1	JFEF	
CC(=O)OCC(=O)N(Cc1ccccc1F)[C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1	28815951	PKZOAUPLJYVZRF-JOCHJYFZSA-N	475.524	2.954	30	1	JFEF	
C#Cc1ccc(C(=O)N(C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC)C(C)C)cc1OCCCOC	62188939	ODNZUSLIDNYDNQ-QDSKXPNFSA-N	489.657	2.565	30	1	JFEF	
COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)O3)c1	95701795	ZUMAXLOXVUNOOH-MPCDZSKCSA-N	491.588	2.579	30	1	JFEF	
Cc1c(C(N)=O)nnn1Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587884177	HHCPMAYGSKOHTI-UHFFFAOYSA-N	456.333	2.751	30	1	JFEF	
COc1ccc(CN2C(=Nc3ccc(Cl)cc3)S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@H](O)[C@@H]32)cc1	2356316030	XBBDJNKURVJJHD-JAZQRGJZSA-N	461.971	2.549	30	1	JFEF	
CC=C(C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](O)[C@@H](C)C(=O)[C@]34C[C@H](C)[C@H](OC(C)=O)[C@@]3(C=C(C)[C@H]1O)O4)C2(C)C	2356391521	ZQHURKMUIZZQJL-OMNABJJTSA-N	490.593	2.503	30	1	JFEF	
COc1cc(OC)c(OC)cc1C=C1Oc2cc(OCC(=O)N3CCC[C@@H]3CO)ccc2C1=O	2356419201	JXLMHDDUTZTWCK-MRXNPFEDSA-N	469.490	2.691	30	1	JFEF	
C=CCN(c1cc(O)c2c(c(C)cn2S(=O)(=O)c2ccccc2)c1[N+](=O)[O-])S(C)(=O)=O	6004764	ZHCXIPBCTWDMAE-UHFFFAOYSA-N	465.509	2.753	30	1	JFEF	
O=C(Cc1ccccc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95795703	BISIZDHKPGSUTE-ZEZDXWPOSA-N	450.538	2.827	30	1	JFEF	
CC(=O)O[C@H]1[C@H](C)O[C@@H](OC(C)(C)[C@@H]2CC[C@@]3(C)C=CC(=O)[C@@H](C)[C@@H]3C2)[C@H](OC(C)=O)[C@@H]1O	238787208	MFXOXMMWHYLYQN-ORATZJJLSA-N	466.571	2.948	30	1	JFEF	
N#Cc1ccccc1[C@@]1(CCc2ccccc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963217176	OVYLDNHJIHVEAX-WCYRKSIYSA-N	451.530	2.916	30	1	JFEF	
CCCCCCCC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](C(N)=O)C(C)C	2356790999	GGZUECGBBYWIIP-AVCGJXAMSA-N	475.630	2.914	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCN(C)C[C@H]3C)c(F)c2)c1C#Cc1ccc(N)nc1	167483256	MXBMCFHPWQDETM-QGZVFWFLSA-N	458.541	2.998	30	1	JFEF	
C=C(C)C1=C[C@]23O[C@@]4(C(=O)C=C(OC)C(=O)[C@H]14)[C@H]2Oc1c2c(cc(O)c1C3=O)OC(C)(C)C=C2	13373226	NDLOJOBMSNOREU-GANIAOEGSA-N	462.454	2.842	30	1	JFEF	in-man
N#Cc1cccc(Cn2cc(CN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)c1	64415772	XOIUZYSQOPUPOH-RUZDIDTESA-N	490.518	2.620	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@@H]3[C@H]4CN(C(=O)c5ccccc5)CC(=O)N4[C@H]3CO)cc2)c1	95869634	IQFTVPZAERFMNC-FULLSBAXSA-N	466.537	2.906	30	1	JFEF	
CC/N=C/C1=C(O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12	100770101	OIVPHOBAKQDKJE-HCSRZRBMSA-N	473.522	2.910	30	1	JFEF	
NC(=O)c1nc2n(c1[C@@H](O)c1ccn[nH]1)C1CC(C1)c1cc(F)c(C#CC3(O)CCCC3)cc1-2	219448504	BOIZZLVROVQIQL-MRHLONDUSA-N	461.497	2.682	30	1	JFEF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)[C@@H](C)O)cc1	586936214	HXDRDPFCNGSWBE-BMLIUANNSA-N	454.430	2.862	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@]12CC#C[C@H](NC(=N)NC)C[C@]3(O)[C@H](O)C[C@@H]([C@H]3C1)[C@@](C)(O)CC2	2356359035	BPQYOJYQVXBQDC-FVGCLLPRSA-N	490.648	2.826	30	1	JFEF	
CC(=O)O[C@@H]1C=CC(C)=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](OC(C)=O)[C@@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C	2356363530	MPKIEAMIIFXNDQ-ITBFOPGUSA-N	488.533	2.723	30	1	JFEF	
CCN(CC)C(=O)CN(c1cc(N(C)C)ccc1C#N)S(=O)(=O)c1ccc(OC)c(OC)c1	40431253	TXVUGXYXNQGGID-UHFFFAOYSA-N	474.583	2.705	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95701247	OQWDBNXEUOLQNP-SFYKDHMMSA-N	476.639	2.865	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCCCC2)Oc2ncc(C#C[C@@H](C)O)cc2C1=O	95703251	PFFMDVLFLZXIRO-ZSTWQFLISA-N	457.615	2.546	30	1	JFEF	
CNC(=O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cc1	204988296	YNCPHYIVCGFBLQ-UHFFFAOYSA-N	481.557	2.725	30	1	JFEF	
CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](NCc5cccc(C#N)c5)CO[C@H]34)n2)cc1	2356857741	SMEWJYIPSLQHEV-ZGFBMJKBSA-N	456.550	2.818	30	1	JFEF	
C=C1CC[C@H]2[C@](C)(/C=C/[C@@H](O)C(C)(C)O)CCC[C@]2(C)[C@H]1CC(=O)NCCS(=O)(=O)O	61942291	LIDNEZKYIWEYAO-LNXOMIKBSA-N	457.633	2.847	30	3	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@@](O)(COC(C)=O)CC/C=C(\C)CC/C=C(\C)[C@H]2O	96903166	KOXLNTVHCAHJPE-AVGSJBJPSA-N	450.528	2.528	30	1	JFEF	
CCCCOc1ccc2c(c1)/C(=N/n1cc(O)n(CCCCN3CCN(C)CC3)c1=O)CCO2	169721361	LIAFYCHWCIIRSQ-XTCLZLMSSA-N	471.602	2.597	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cnc(C(F)(F)F)[nH]c-3n2)cc1	586958393	JJPXDOAYFXZVBK-UHFFFAOYSA-N	460.434	2.570	30	1	JFEF	
C=C1C[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C(=O)[C@H](O)[C@]2(C)[C@@H]2C(=O)O[C@](C)(C(=O)OCC)C(=O)[C@]12C	2356549027	OTOPJMIRVXJOPK-RHCZVENMSA-N	488.577	2.594	30	1	JFEF	
CN1CCN(c2ccc(/C=C3\CNC/C(=C\c4ccc(N5CCN(C)CC5)cc4)C3=O)cc2)CC1	72116978	PHJURBRZDOOZAJ-FQHZWJPGSA-N	471.649	2.830	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCN(CC)CC3)c(OC)c2)c1C#Cc1ccc(N)nc1	148880959	NNLXPQJAYHKJRY-UHFFFAOYSA-N	470.577	2.869	30	1	JFEF	
CC1(C)[C@H](O)C[C@H](O)[C@@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	8214903	MGQUMSFBIYXTTE-PSPXRXLKSA-N	460.567	2.977	30	1	JFEF	in-vitro
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95714692	NPKKQNUCBGIJKV-STSQHVNTSA-N	479.581	2.890	30	1	JFEF	
C[C@@H]1CN(CC(=O)N2C[C@](C)(c3ccccc3)c3ccc(C#N)cc32)[C@@H](Cn2cccn2)CN1	219010986	QVLZUJSECVNNFP-SZEHJLNQSA-N	454.578	2.770	30	1	JFEF	
CCC(O)(C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O)CC	220193697	JYYCAZDDTFMHEW-HXUWFJFHSA-N	473.529	2.983	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	253693093	IMVOEOHIGCNVQW-HDWRQCTRSA-N	458.551	2.898	30	1	JFEF	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	253854665	RWKMFNKALGKSFN-TULICQOOSA-N	480.504	2.739	30	1	JFEF	
COc1cccc(C#Cc2nc3c(N4CCOCC4)ccnn3c2-c2ccc(C(=O)O)cc2)n1	1772571521	LEGAYXMQQHFMEH-UHFFFAOYSA-N	455.474	2.735	30	1	JFEF	
CO[P@@](C)(=O)N1CCC[C@@H](N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)C1	1857563532	MYFFQYCFMVTFQJ-SUZVAJBCSA-N	491.258	2.987	30	1	JFEF	
COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CCCCC3)C[C@@H]2C(=O)NO)cc1	13818597	XJFYJIMKKGZKGX-JOCHJYFZSA-N	487.578	2.687	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)CCC(=O)NCc1ccccn1)=CCC[C@@]1(C)O[C@@H]21	1857628346	LYMOSRVRADMJMX-ZVEUQFOJSA-N	454.523	2.777	30	1	JFEF	
C[C@@H](C=C[C@@H](C)[C@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]45O[C@@H]4[C@H](O)[C@@H]4O[C@@H]4[C@@]5(C)[C@@]34CC[C@]21CO4	2356519322	WQTCLVQYDLVATO-YDDIQOLNSA-N	484.589	2.906	30	1	JFEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NCc1ccc2ccccc2c1)C(=O)NO)C(C)(C)C	13802391	LYBBNJPLEUKQHO-BHIFYINESA-N	470.614	2.743	30	1	JFEF	
C=CCOc1cc(-n2nnc3c(C(=O)OCC)c(C(F)(F)F)nn3c2=O)c(F)cc1Cl	35245054	LETOLJDXKJUKCD-UHFFFAOYSA-N	461.759	2.828	30	1	JFEF	
CC/C(=N\c1ccc2nc(N3CCN(C)CC3)c(N3CCN(C)CC3)nc2c1)N(CC)CC	53151338	JZPKPNRCXLNHNB-WNAAXNPUSA-N	452.651	2.915	30	1	JFEF	
CN(C)CCc1cn(CCCCCCCOS(C)(=O)=O)c2c1C(=O)c1ccncc1C2=O	71341550	NIYMMFUAYBGYEK-UHFFFAOYSA-N	461.584	2.689	30	1	JFEF	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccc(C#N)c4)cc3C(=O)N2C)O1	95665194	QHWYHMKMHKZZGO-UNWVZKJWSA-N	476.533	2.717	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95699321	NHNAKVCBFPADLA-SELNLUPBSA-N	470.614	2.893	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95700454	KEFPQPAHFPIWDP-YPCDYVTLSA-N	498.583	2.869	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)Cc1cccnc1	95728555	RGECYGPGWWJCEO-LZCXECNNSA-N	485.588	2.624	30	1	JFEF	
O=C1C=C(NCCc2cc(Br)c(O)c(Br)c2)C(=O)c2cnncc21	103234317	OPCFCMQCFNEFTJ-UHFFFAOYSA-N	453.090	2.802	30	1	JFEF	
CN(C)S(=O)(=O)c1cccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c12	587089528	UFIXWGNQYXPHQV-UHFFFAOYSA-N	469.310	2.896	30	1	JFEF	
O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)CCNCC1	72109242	LCYYUMHWMVOGPC-UHFFFAOYSA-N	460.430	2.779	30	1	JFEF	
CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCC#N)OCC	82197586	CJDCUNMGNCMQMF-LEWJYISDSA-N	479.514	2.901	30	1	JFEF	
CCc1c(Br)n2c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(C)c(=O)n2c1=O	587891002	JDWVGMBQTYYBCM-UHFFFAOYSA-N	497.176	2.848	30	1	JFEF	
CC(C)[C@H](N)C(=O)N[C@H](C(=O)Oc1ccc(/C=C/C(=O)c2cc(O)ccc2O)c(O)c1)C(C)C	1857538347	CNTLOUCGUPOFAP-QTQKCEGASA-N	470.522	2.729	30	1	JFEF	
CN1CCN(C(=O)c2cc(Nc3ncc4cc(/C=N/O)n(C5CCCC5)c4n3)cn2C)CC1	84670311	FGLDVWQEBUVALV-AFUMVMLFSA-N	450.547	2.824	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95703231	FQVLGWQHTQSKDH-MPCDZSKCSA-N	486.576	2.762	30	1	JFEF	
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C[C@@H]2CC[C@@H](C1)O2	101008299	SOOSDOUTIZJYOW-IRXDYDNUSA-N	452.916	2.996	30	1	JFEF	
O=C(CNC(=O)COc1c(F)c(F)cc(F)c1F)NCc1ccc(OC(F)(F)F)cc1	618011763	BCROZBBZXSKFOS-UHFFFAOYSA-N	454.298	2.953	30	1	JFEF	
CC(=O)O[C@H]1CC[C@]2(C=NO)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]4(O)[C@@H]3CC[C@@]2(O)C1	2356745410	XEZYOTFVCGERLI-NFYPLLOASA-N	461.555	2.730	30	1	JFEF	
C=C(C)C1=C[C@@]23O[C@]4(C(=O)C=C(OC)C(=O)[C@@H]14)[C@H]2Oc1c2c(cc(O)c1C3=O)OC(C)(C)C=C2	14856712	NDLOJOBMSNOREU-XXKTVHSTSA-N	462.454	2.842	30	1	JFEF	endogenous,in-man
CC#CCn1c(N2CCC[C@@H](N)C2)nc2c(C)nn(Cc3nc(C)cc4ccccc34)c(=O)c21	29045197	RWDXFOLMCJDTJZ-HXUWFJFHSA-N	455.566	2.757	30	1	JFEF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1CC[C@@H](OC(C)=O)[C@@]21CO1	85489995	QVORLEZTALRJNW-QVPAGADRSA-N	492.565	2.900	30	1	JFEF	biogenic,in-vitro
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701833	BOOFTXQBSTYLBJ-RHGYRFJNSA-N	479.552	2.709	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1F)O2	95714713	ROYAUFBBXZCIOU-GLDPYIMESA-N	469.557	2.571	30	1	JFEF	
N[C@H]1CCc2nc(Br)c(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)n2C1	587890349	BRINMYXIUSYIHR-ZDUSSCGKSA-N	456.171	2.936	30	1	JFEF	
C[C@@H](CCF)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772618299	JDRHSNGKRVLBQF-SCLBCKFNSA-N	457.485	2.686	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356564929	IYJCHCJFKFPISJ-LDVXXPLQSA-N	486.605	2.610	30	1	JFEF	
CCOC(=O)N1CCC(NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)CC1	2356595712	QRMOUERKGFSTCU-AREMUKBSSA-N	498.532	2.779	30	1	JFEF	
C[C@H]1C[C@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C	42835525	ODFGLJQOCBLUPX-RQKGQDEBSA-N	488.621	2.546	30	1	JFEF	
CCOc1ccc(CNc2nc3c(c(=O)n2OC)CN(C(=O)c2ccc(C#N)cc2F)CC3)cc1	113829358	VUDHWWINOFDQDT-UHFFFAOYSA-N	477.496	2.522	30	1	JFEF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)C(C)C)cc1	586933519	UGOKJHVNDRRVKL-GOSISDBHSA-N	460.947	2.795	30	1	JFEF	
C[C@@H](C=C[C@@H](C)[C@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]45O[C@@H]4[C@H](O)[C@@H]4O[C@@H]4[C@]5(C)[C@@]34CC[C@]21CO4	2356519320	WQTCLVQYDLVATO-PJMPMNOBSA-N	484.589	2.906	30	1	JFEF	
CC=CC=CC(=O)[C@]12C(=O)C(C)=C(O)[C@](C)(O)[C@@H]1[C@H]1C(=C(O)C=CC=CC)C(=O)[C@@]2(C)C(=O)[C@]1(C)O	2356597812	VNCFIIWODJHVEC-XHZPBQKPSA-N	496.556	2.939	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@@H](CC[C@]1(C)OC(C)=O)[C@](C)(O)CCC[C@@H](C)[C@H]2OC(C)=O	2356688557	DTSWFOFFGOCDHK-UHEMOADKSA-N	452.544	2.846	30	1	JFEF	
CCOC(=O)C#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(C)Cc3ccccc3)O2)nn1	40919047	WYNYXQATSNWZLF-PJIZGREPSA-N	452.555	2.986	30	1	JFEF	
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)N3CCNCC3)cc2)c1	82061808	APILHDRESTYGST-HSZRJFAPSA-N	454.596	2.717	30	1	JFEF	
C[C@](CCc1ccc(OCc2nc(-c3cc(F)cc(F)c3)no2)cc1)(C(=O)NO)S(C)(=O)=O	169686477	ARBYZIRWDCBEPL-NRFANRHFSA-N	481.477	2.835	30	1	JFEF	
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(C#N)cccc2c(=O)n1-c1cc(F)cc(F)c1	219296114	UBTRZKPGVZJIHH-JTQLQIEISA-N	459.420	2.535	30	1	JFEF	
CCC[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O	220204581	KMAOEZXABAUJEV-WOJBJXKFSA-N	459.502	2.593	30	1	JFEF	
CN1C(=O)[C@@H](N2CCc3cn(Cc4c(F)cccc4F)nc3C2=O)COc2cc(C#N)ccc21	1772583926	VSJUXFJBFAXXMA-FQEVSTJZSA-N	463.444	2.504	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@H]3[C@H]4CC[C@H](O4)[C@@H]3C(=O)NO)cc2)c2ccccc2n1	1772657615	WQWVTFKKGIYLJY-KIHHCIJBSA-N	497.573	2.794	30	1	JFEF	
CN(C)c1cccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)c1	1857773095	IHOCSWRYJPCSMA-UHFFFAOYSA-N	452.555	2.963	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=CC(=O)[C@H](C)[C@@H]3C2)O[C@H](C)[C@H](O)[C@H]1OC(C)=O	2356407582	FODVNDDYCDJSKD-BLYUGWALSA-N	466.571	2.948	30	1	JFEF	
CN(C(=O)[C@H](CC#Cc1cnc(N)nc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1	25974187	VTUIWVGOTVROBL-QHCPKHFHSA-N	477.590	2.702	30	1	JFEF	
COC(=O)c1c(C)[nH]c2c1[C@@]13C[C@@H]1CN(C(=O)/C=C/c1ccc(OC)c(OCCCN)c1)C3=CC2=O	28106326	TUSWCSKAVLTBIX-YMZMOLICSA-N	491.544	2.739	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3NCCC[C@H]3C(=O)NO)cc2)c2ccccc2n1	28382645	QDMJDGKLXWJUSU-FYYLOGMGSA-N	469.563	2.770	30	1	JFEF	
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-n2cc(CO)cn2)cc1	95580758	XGESCMBLMIYPOJ-UHFFFAOYSA-N	454.493	2.681	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95713623	DCIXMLKRQFLQTH-OTPAQWSUSA-N	492.620	2.946	30	1	JFEF	
CC(=O)N(C)C[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95715790	OTXCYHZSFZWDPP-IECBHUPTSA-N	476.639	2.865	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(C#N)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95728428	WCHXJBHBWWINKY-IXFSTUDKSA-N	485.606	2.862	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32C)C1	255205248	DASIIWZHZVHTSC-JYETWLBTSA-N	484.589	2.674	30	1	JFEF	
CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CC(CCN3CCOCC3)C1)CO2	1857775131	QJWJPMLDQYEPPW-AUKZVGPFSA-N	478.630	2.854	30	1	JFEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O[C@H]3CCCCO3)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	27655316	MDRKSKKGMJPGLW-SGOLCUKSSA-N	450.528	2.676	30	1	JFEF	
CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC/C1=N\OCc1ccccc1	28708612	PTZFQHFKEHHTHQ-ZOPZMGNLSA-N	479.512	2.940	30	1	JFEF	
CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCC(=O)CC4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O	95586799	DARPQXRGKLMROB-PTCNBUJISA-N	463.530	2.868	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95700456	KEFPQPAHFPIWDP-LZCXECNNSA-N	498.583	2.869	30	1	JFEF	
Cn1cncc1[C@@H](O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC3(O)CCCC3)cc1-2	219458324	CGRZNIQYBNJOGP-AZGABAMRSA-N	475.524	2.692	30	1	JFEF	
COC1=CC[C@H]([C@H]2Oc3cc(OC)cc(O)c3[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)CC1=O	587407957	FYKYOBKJKAPVEH-CKJJYHNBSA-N	479.485	2.992	30	1	JFEF	
C=C1[C@@H]2C[C@H](OC(C)=O)[C@H]([C@H](C)OC(C)=O)[C@@H]2[C@H]([C@]2(C)CO2)[C@@H](O)[C@@H]1OC(=O)C=C(C)CC	2356446750	QDBZIKDKBOCSPO-KQHWVFECSA-N	464.555	2.726	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)C(C)=C[C@]23O[C@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@@H]2[C@@H]1C2(C)C	2356523280	LXAAZEDGZDPXIG-WJAVATSCSA-N	490.593	2.503	30	1	JFEF	
CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	28570269	NBKGUYRPVXYOPF-JHVJFLLYSA-N	458.580	2.921	30	1	JFEF	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC[C@]1(C)N	71295607	QCFIOFVFUHYUME-WMPMWDHYSA-N	468.432	2.705	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C	95713846	IUPPFUCIUQRVQC-YZZKKUAISA-N	460.571	2.556	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)Oc2ncc(C#CC3CC3)cc2C1=O	95715871	KWVOKXPADUVRHD-IMWIBFENSA-N	461.562	2.835	30	1	JFEF	
CC(=O)[C@H](C)C[C@@H](OC=O)[C@H](C)C1=C[C@H](O)[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	2356734784	UMJONRKNIGJNHH-YFPSSPQOSA-N	486.605	2.776	30	1	JFEF	
C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NC[C@@H]2CCCNC2)cc1	72107384	SWIHZHPUDOBQDF-OAQYLSRUSA-N	457.578	2.611	30	1	JFEF	
C[C@H]1C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@@]1(C)O	95099264	TZGRZUNWHGVRMU-RBAHIWJHSA-N	488.621	2.546	30	1	JFEF	biogenic,in-vitro
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95702789	UIVFTWDDRSITEY-JXQFQVJHSA-N	479.577	2.579	30	1	JFEF	
CCN(CC)C(=O)[C@@H]1C[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)CN1c1ccnc(C#N)n1	168451924	QUQUZIZDCFHIPZ-HOCLYGCPSA-N	481.500	2.657	30	1	JFEF	
N#Cc1nc2nc(-c3ccc(I)c(I)c3)[nH]c2nc1C#N	587178908	NVNJOQIACZSOIU-UHFFFAOYSA-N	498.025	2.972	30	1	JFEF	
COc1ccc(CN2CCN(c3ccc(C#N)cc3NC(=O)c3cccnc3OC)CC2)nc1	1857589821	XPXQEYCHUBUXLM-UHFFFAOYSA-N	458.522	2.940	30	1	JFEF	
N#CN[C@H]1C[C@@H](NS(=O)(=O)c2cccc(C#N)c2)c2ccc(-c3nc[nH]c4nccc3-4)cc21	1857655123	FFUNATYJMMDJPN-LEWJYISDSA-N	455.503	2.983	30	1	JFEF	
COc1ccc(CN2C(=Nc3ccc(Cl)cc3)S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@@H](O)[C@@H]32)cc1	2356316031	XBBDJNKURVJJHD-LCWAXJCOSA-N	461.971	2.549	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95700886	TYSYYWYRZGEHPF-YDIMBITNSA-N	479.577	2.579	30	1	JFEF	
COCCC(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=O)cc4)coc3c2)C1	169700856	VVIDTUJVSXQZSZ-UHFFFAOYSA-N	480.542	2.678	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356507570	CXUVHKHTRCESOJ-QFFHBUCSSA-N	488.621	2.690	30	1	JFEF	
N/C(=N\O)c1cccc(CN2C(=O)N3[C@H](Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1	13782675	HWJHKDYAWSNYKY-DNWFFMNZSA-N	456.546	2.984	30	1	JFEF	
Cc1nnc2n1-c1sc(/C(CC(=O)N3CCOCC3)=N\N)cc1C(c1ccccc1Cl)=NC2	13821401	OZKOPSAKEBTTRK-ONUIUJJFSA-N	483.985	2.553	30	1	JFEF	
O=C1Nc2ccccc2/C1=C1/Nc2ccc(Br)cc2/C1=N\OCCN1CCNCC1	64502331	MYCDZJLMYLQKRT-IVGNLCKYSA-N	468.355	2.864	30	1	JFEF	
CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	238731909	NOFNARPLYQSKHE-WEJNEFSASA-N	486.605	2.516	30	1	JFEF	
CC1=C[C@H]2[C@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@H](C)[C@@]32O)C1=O	238760924	JAMGGIDPOXFRAM-FBIDZVHMSA-N	466.574	2.753	30	1	JFEF	
CC(C)CC[C@@H](O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	255263595	RVMAVGROMRTERF-BNVLOOQLSA-N	464.643	2.595	30	1	JFEF	
CC1=CC2=C([C@@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	587838479	NKDKGBXKSLWBOJ-RTPNBYRBSA-N	450.304	2.973	30	1	JFEF	
CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@]1(C)CNC1CC1	653765510	DCUVVXAKVKGECK-FELXSTKCSA-N	457.506	2.540	30	1	JFEF	
C=CC(C)(C)[C@@]12Nc3cc4c(cc3[C@]1(O)C[C@]1(NC(=O)[C@H]3CCCN3C1=O)O2)C=CC(C)(C)O4	1857581841	KQSNCKYUOHBTBD-UEEUSRRGSA-N	465.550	2.630	30	1	JFEF	
C#CCN1CCc2nc3[nH]c(=NC4CCN(Cc5ccccc5)CC4)c(C#N)cc3c(N)c2C1	1857601371	KIFLUWTYQDJXTH-UHFFFAOYSA-N	451.578	2.573	30	1	JFEF	
COc1ccc(CN2C(=Nc3ccc(Cl)cc3)S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@H](O)[C@H]32)cc1	2356316032	XBBDJNKURVJJHD-UJMXGEILSA-N	461.971	2.549	30	1	JFEF	
CC(C)CC#Cc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4cccc(F)c4)CC(=O)N3[C@H]2CO)cc1	95797018	CLEQMQKIMXWXCD-GIFXNVAJSA-N	470.566	2.583	30	1	JFEF	
COC[C@@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1	98084454	FPDVGQSEODEEEQ-NHCUHLMSSA-N	470.591	2.839	30	1	JFEF	
CS(=O)(=O)Nc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1	219319368	VTAUSOLFMBFCJS-UFGBVDADSA-N	456.543	2.556	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](Cc3ccccc3)C(=O)O)C(=O)[C@]12C	299833380	KTDRZHMIYMXJAD-WVSJANBUSA-N	491.496	2.854	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@@H]12)[C@@H](OC(=O)[C@H](C)CC)[C@H]1O[C@@]31C	523041973	ZJRIOUREULEGSG-VGZVPDOYSA-N	460.523	2.639	30	1	JFEF	biogenic
CC(C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)NCC#N	621428612	HSQNWIXPHAERTK-GOTSBHOMSA-N	475.549	2.786	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1N[C@H]1CC[C@](C)(O)CC1	1772626044	PFDQMOHJJAYNJR-FLPMJASOSA-N	495.559	2.631	30	1	JFEF	
CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCc3cc(C(=O)NO)no3)no2)cc1	1857600943	RHGZKRZZDBBXMP-UHFFFAOYSA-N	457.443	2.768	30	1	JFEF	
C=CCN=c1[nH]c2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NCc1ccco1	2356308798	ZMHQGNIMTSVOHP-GGBOSGNCSA-N	459.612	2.878	30	1	JFEF	
C=C(C)[C@H](NC1=N[S@](=O)N=C1Nc1cccc(C(=O)N(C)C)c1)c1ccc2c(c1)OCO2	2356704836	JXBGXYGHJPUWCY-PSTIOWGYSA-N	453.524	2.825	30	1	JFEF	
Cc1oc2ccc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc2c1C	43012635	UMBLTIPSKVLGFU-FQEVSTJZSA-N	450.543	2.892	30	1	JFEF	
COc1ccccc1-n1cc(CNC[C@@H]2C(=O)O[C@H]3[C@H]2CCC(C)=C2C[C@H]4O[C@@]4(C)[C@@H]23)nn1	103259295	PFGRVCGLIYLOFA-OBGWNSIYSA-N	450.539	2.811	30	1	JFEF	
C#CCOC1=CC(=O)/C(=N\c2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)CC1=O	169719136	UPQQZTMIRXWKNI-USHMODERSA-N	462.506	2.651	30	1	JFEF	
COc1cccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)n1	222095790	IFWUQYPXXKUOPX-UHFFFAOYSA-N	455.519	2.769	30	1	JFEF	
COc1ccc(COc2ccc(Cn3c(=N)[nH]c4cc(C#CCCO)cnc43)cc2OC)cn1	473159250	XOTYCWCEXOJPBF-UHFFFAOYSA-N	459.506	2.617	30	1	JFEF	
CC(C)C[C@@H]1NC(=O)O[C@H](Cc2ccccc2)CCCCCNC(=O)CC[C@@H](C=O)NC1=O	1772655357	VAUXXFOKPJQVFM-FKBYEOEOSA-N	459.587	2.893	30	1	JFEF	
C=C1CC[C@]2(OC1)O[C@@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@H]2C	2356560390	YDCAYRNXFGXGAJ-BDHSYKMPSA-N	460.611	2.835	30	1	JFEF	
N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(N4CCOCC4)n3)cc2)CCCCC1	13676382	TYJLGELUBBAGKK-UHFFFAOYSA-N	453.568	2.719	30	1	JFEF	
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(=O)NCCC)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	13756852	LUAMGWQEEINJGO-VYHDIKPLSA-N	495.613	2.664	30	1	JFEF	
CC(C)C(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118933999	WGSSDMQNVURZHO-MXHGPKCJSA-N	466.521	2.805	30	1	JFEF	
C=C1[C@H](OC(=O)/C=C(\C)CC)[C@H](O)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@@H](C)OC(C)=O)[C@@H](OC(C)=O)C[C@@H]12	205158293	QDBZIKDKBOCSPO-OZMBXOTFSA-N	464.555	2.726	30	1	JFEF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCC#N	4152830	WARHAKAAMHXICC-CTNGQTDRSA-N	452.423	2.844	30	1	JFEF	
CC(=O)C[C@H]1C[C@@H](CCCCCCCC#C[C@@H](O)COCCOC[C@@H](O)N2CCCCC2)OC1=O	28770379	CKOXMLZWMRALKB-BKKFENPESA-N	495.657	2.830	30	1	JFEF	
O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc4c(c3)OCCO4)cc2)CCN(C2CC2)CC1	72108901	XFBRPTYLOIFAQR-UHFFFAOYSA-N	474.535	2.526	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccn1	95726499	LBPMIICUTGGRBI-ZYLNGJIFSA-N	483.634	2.744	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	119311688	IBJZGHYOMSKIJB-SZINCZHOSA-N	486.605	2.514	30	1	JFEF	in-man
CCCCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C[C@H]2C1=O	1857770540	JGLCCGQSCFBHOW-QFIPXVFZSA-N	460.534	2.704	30	1	JFEF	
CC(=S)NC[C@H]1CN(c2ccc(-c3ccc([C@]4(C#N)[C@H]5CNC[C@H]54)nc3)c(F)c2)C(=O)O1	100083024	SJWDCWIFIDRTQP-NRAANUMRSA-N	451.527	2.760	30	1	JFEF	
O=C1N=c2ccc(OC(F)(F)F)cc2=C1N/N=C1/C(=O)N(c2ccccc2)c2ccccc21	205483377	RTVYXWXPRRHXOL-ZTKZIYFRSA-N	450.376	2.525	30	1	JFEF	
CN1C(=O)[C@@H](N2CCc3c(nn(Cc4ccccc4)c3Cl)C2=O)COc2ccc(C#N)cc21	1772598673	UPOHEPVQZBGQLL-IBGZPJMESA-N	461.909	2.879	30	1	JFEF	
CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2CNC1=C(Br)C(=O)c2ccccc2C1=O	1857648313	CADRRZNODPYQBR-OHNCIUIWSA-N	494.338	2.658	30	1	JFEF	
CC1(C)OC(=O)C[C@H](O)[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312	2356491735	PVTKYBGIYDEZSX-PSPAEFMFSA-N	474.550	2.911	30	1	JFEF	
C[C@H]1CN([C@@H](CN(c2ccc(Oc3ccc(Cl)cc3)cc2)S(C)(=O)=O)C(=O)NO)C[C@@H](C)O1	29039937	USBYYTHGWSZFCH-MRUHUIDDSA-N	498.001	2.882	30	1	JFEF	
COc1c(I)cc(C[C@H](C(=O)O)[N+](C)(C)C)cc1I	95560150	KUAOAGSKKMAQQJ-LLVKDONJSA-O	490.099	2.606	30	1	JFEF	
CCc1ncnc(N2CCOCC2)c1C#Cc1cnc(OC)c(NS(=O)(=O)c2cccs2)c1	143856226	WUEBJRCWHLJOIH-UHFFFAOYSA-N	485.591	2.541	30	1	JFEF	
CCN(C(=O)CO)[C@@H]1CN(/C(=N/CCc2cccc(Cl)c2)NC#N)N=C1c1ccc(Cl)cc1	653880695	XNIAJVBBQGWZHD-HXUWFJFHSA-N	487.391	2.892	30	1	JFEF	
CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C#CCCCO)c2c(=O)n1-c1ccccc1	1772572447	YTYJEZKFGAGWQN-FQEVSTJZSA-N	494.559	2.899	30	1	JFEF	
C#CCN1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)CC1	1857652403	UWEIHDVVDPTERT-DRQPSCMVSA-N	477.540	2.539	30	1	JFEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]12C	2356306261	IUHXQFZAXDVYTB-SFVHQPEBSA-N	462.627	2.937	30	1	JFEF	
C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H]2O[C@@H]2[C@]2(O)CC=CC(=O)[C@]12C)[C@@H]1CO[C@H](O)[C@]2(C)O[C@@]12C	2356360689	LRFATUKTWNNSFI-OSFXYDMWSA-N	466.574	2.996	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356518753	AYIFDTLEURDAHR-YGIFBYOOSA-N	486.605	2.610	30	1	JFEF	
COC(=O)CSCC(=O)[C@]1(O)C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)C1	2356730267	RSOVQQJKSMPCRP-ROAVWURKSA-N	450.597	2.696	30	1	JFEF	
CC(CCC1=CCNC(N)=C1)=C(CO)C[C@]12O[C@@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O	2356847265	OVIYQDOBMREJJU-VSGBNLITSA-N	492.572	2.868	30	1	JFEF	
Cc1ccc(Oc2ccc(N(C[C@H](NCc3ccncc3)C(=O)NO)S(C)(=O)=O)cc2)cc1	96319062	YFEKLRQLQCUVPO-QFIPXVFZSA-N	470.551	2.612	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]67)[C@@H]1O	101448430	MEYRAGKWYKBOGD-CMEMANGRSA-N	478.545	2.886	30	1	JFEF	
O=C1C(Br)=C(NCc2cn(-c3cccc([N+](=O)[O-])c3)nn2)C(=O)c2ccccc21	103154286	YJOIWTZTFSCSHC-UHFFFAOYSA-N	454.240	2.951	30	1	JFEF	
CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C#N)nc3)n2)CC1	204951277	XFESQVZXOHXZCB-UHFFFAOYSA-N	450.503	2.632	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@]2(O)CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]32C)C1	255213610	GRKSPXDGNSOVDH-KPVQQRFXSA-N	486.605	2.610	30	1	JFEF	
COC(C)(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	255275190	WEJATQXDTFVZBO-IJYGRGDZSA-N	494.669	2.508	30	1	JFEF	
C=C1[C@]2(C(=O)OC)[C@@H](OC(C)=O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(O)C3=CC(=O)OC(C)(C)C3=CC[C@@]12C	2356718867	IIIVMNUBQBBBCC-ZDHRIICTSA-N	472.534	2.592	30	1	JFEF	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CSCCC(N)=O	40411064	RGEINXVNLYVZRS-OCUNRLNVSA-N	479.614	2.512	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701315	ACUKAQUBKAJPEQ-IXFSTUDKSA-N	453.583	2.712	30	1	JFEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2ccc(F)c(F)c2)cc1	169338841	UPEPSOOXTIZXAO-PXNSSMCTSA-N	456.449	2.617	30	1	JFEF	
C[C@@H]([C@@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	255271863	UPEZCKBFRMILAV-FAFQBBENSA-N	464.643	2.739	30	1	JFEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([C@@H](N)C(=O)O)cc1OC	587877635	DCRPPQOWWLHGOE-HXUWFJFHSA-N	451.306	2.805	30	1	JFEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]312	2356314154	MOZCRNPMXCKDLP-UEMSZANISA-N	456.535	2.961	30	1	JFEF	
CC1=C(C)[C@@H]([C@H]2O[C@]3(O)C[C@H]4[C@@H](C[C@@H]5O[C@@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O	2356488434	MFPJMEIBOYFMKC-LLOPRTHWSA-N	484.589	2.832	30	1	JFEF	
CCNC[C@](O)(CCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@H](O)[C@H](C)N2)[C@@H](CC=O)C1)CC(=O)O	2356663397	DPFPZXRVXHBHNL-JEXQRKRQSA-N	454.652	2.875	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95700148	SBDLUZBQAYPVPX-WOIUINJBSA-N	479.643	2.513	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(C#CC3CCCC3)ccc2S1(=O)=O	95701674	FOFCISWRSWWZTB-IMWIBFENSA-N	488.650	2.865	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C	95709521	WRJDHBFDXBLPSV-PMAPCBKXSA-N	460.571	2.556	30	1	JFEF	
CC(=O)N1CCN(c2ccc3c(=O)c(C(=O)/C=C(\O)C(=O)O)cn(Cc4ccc(F)cc4)c3c2)CC1	169312563	YGAIOUYYDSNVJU-CFRMEGHHSA-N	493.491	2.567	30	1	JFEF	
C[C@](CCc1ccc(OCc2nc(-c3cccc(F)c3)no2)cc1)(C(=O)NO)S(C)(=O)=O	169686447	OVZXHVZURRFWSM-NRFANRHFSA-N	463.487	2.696	30	1	JFEF	
CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	2356550874	MGQUMSFBIYXTTE-QKAXNLBTSA-N	460.567	2.977	30	1	JFEF	
C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](C)NC(=O)[C@H](CC=C)CC(=O)NCCO	61948662	UCHRNQREFKRATF-HMXCVIKNSA-N	462.562	2.689	30	3	JFEF	
CC(C)C(=O)[C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C#N)c1	13528104	KPJYKGDHQGHXDB-FKBYEOEOSA-N	464.566	2.635	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1	95715869	KWVOKXPADUVRHD-IECBHUPTSA-N	461.562	2.835	30	1	JFEF	
COc1nc(C2=NN(c3ccc(C#N)c(C)n3)[C@@H](C3CCCC3)C2)ccc1C(=O)NS(C)(=O)=O	113810323	ITUJADZBZLVYSO-HXUWFJFHSA-N	482.566	2.528	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	238736929	OUSBISXHLUJMEI-KXOIKFQOSA-N	488.621	2.594	30	1	JFEF	
CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	253982896	MGQUMSFBIYXTTE-WYRBZIKDSA-N	460.567	2.977	30	1	JFEF	
CC1=CC2=C([C@@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	587838481	NKDKGBXKSLWBOJ-XMVKDJLLSA-N	450.304	2.973	30	1	JFEF	
C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356428417	LASUNKTYOPSHRP-JPLPMITHSA-N	473.639	2.779	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	95798071	CXSCECFDZAAHBJ-WCYRKSIYSA-N	472.541	2.768	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)C=C[C@H](O)C(=O)[C@H](C)CC=C[C@H]3[C@H]1O	2356311685	LGUWUUGGFZWXPA-MRXGTYGESA-N	493.600	2.527	30	1	JFEF	
C=C1C[C@H](O)[C@H](O)C(=C)CC[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@H]12	2356654778	KBKLBYIJUCULTB-KGWGJSIPSA-N	492.565	2.870	30	1	JFEF	
C=C1[C@H](O)[C@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@](C)(OC(=O)CCC)[C@H]2O1	2356721008	QMGXMNOTQRBWAE-FFGWHSFCSA-N	482.614	2.519	30	1	JFEF	
C[N+](C)(CC#CCN1OCCC1=O)CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O	13679132	LFGRXJRAKYIVBG-UHFFFAOYSA-N	498.668	2.553	30	1	JFEF	
C#CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1	13746445	CRNDRGOFRZSZHP-UHFFFAOYSA-N	497.511	2.893	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95701371	SORAKSLUMICNPC-MSYCTHLASA-N	476.639	2.721	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccncc3)cnc2O[C@H]1CN(C)Cc1ccncc1	95702054	GSEVYHBBKMSBQK-YPCDYVTLSA-N	485.588	2.624	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	95725831	GBSPMNJQHJTANM-OHUGHZGNSA-N	483.634	2.744	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1	95795441	NAUONXSUQMPPJH-INNMJMHTSA-N	457.574	2.754	30	1	JFEF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](C#N)N(C(=O)Cc4ccccn4)[C@H]3CO)cc2)cc1	95897911	GNBAQVFAMZOWDA-RMTZWNOUSA-N	454.530	2.872	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C	118921392	BYZCJOHDXLROEC-NEUNXDCKSA-N	459.514	2.655	30	1	JFEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cccs1	142132359	NGEXJOZPUMGSDO-UHFFFAOYSA-N	455.565	2.587	30	1	JFEF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	253648725	WVFRHWGHBZTHKF-KZMXWJMHSA-N	456.535	2.865	30	1	JFEF	
C[C@@](O)([C@@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@@H]3CC[C@@]21C	257629000	XSDOAUFXJBFVLE-ZVQFXZBGSA-N	486.605	2.707	30	1	JFEF	endogenous,in-man
N#Cc1cccc(CN2CCN3C(C(=O)Nc4ccc(-n5cccn5)cc4)=COC3=NC2=O)c1	205232349	GQDOGSJIZIIVAI-UHFFFAOYSA-N	453.462	2.848	30	3	JFEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1ccc(O)cc1)C(=O)NO	27075049	VWEKUHYRCOZNGA-FSSWDIPSSA-N	487.622	2.742	30	1	JFEF	
NCCCNCCCCNCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1	95566219	KCBBPLUDKJETRJ-UHFFFAOYSA-N	464.610	2.816	30	1	JFEF	
CCn1c(N=CN(C)C)c([C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)nc1=O	587760244	ODZPMMALUPRPFV-QFYYESIMSA-N	452.328	2.715	30	1	JFEF	
C=C1[C@@H]2O[C@@H]3C=C(C)[C@@]4(N[C@H](C)Cc5ccc(F)c(Br)c54)[C@@H](O)[C@]3(CO)[C@@]1(C)C[C@H]2O	587837954	LPFFENHNXWLNSD-CJTJCMDRSA-N	494.401	2.712	30	1	JFEF	
C=C1[C@H]2C[C@@H]3OC(=O)C=CC=CC(=O)OCC[C@H](C)[C@H](O)C(=O)OC[C@@]4(CCC(C)=C[C@@H]4O2)[C@@]13C	606566187	TVDLZHBXZUICCI-QZTPUHFJSA-N	486.561	2.958	30	1	JFEF	biogenic
C[C@H](NC(=O)[C@H](Cc1ccc(NC(=O)Nc2ccccc2)cc1)NC(=O)C(=O)NO)c1ccccc1	13439909	BNPMWDDIMRPKMZ-JTSKRJEESA-N	489.532	2.741	30	1	JFEF	
CS(=O)(=O)OC[C@H]1CN(S(C)(=O)=O)c2cc(OCc3ccccc3)c(Br)cc21	27417273	IXYSKUSRCDKPBJ-CQSZACIVSA-N	490.397	2.868	30	1	JFEF	
NCCCN(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@H]23)CC1)CC1CC1	28369906	PUESEECPRDAWBD-KSBDSCHMSA-N	475.125	2.680	30	1	JFEF	
CO/N=C(\C)CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@H]1C	72114339	LNYGOVUVJWPCRW-AZRQGOPLSA-N	460.506	2.715	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12ON3CCC[C@H]3[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	72135668	ZWMXEGCFWQZPPL-KMELKQMYSA-N	469.578	2.772	30	1	JFEF	
COc1ccccc1CCNC(=O)c1cnc(N2CCN(C(C)=O)CC2)nc1-c1ccc(C#N)cc1	82159684	VPRGGGNMQPDORH-UHFFFAOYSA-N	484.560	2.665	30	1	JFEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1	95795275	DRZNMONMJLUVJV-DGWZTRNLSA-N	450.579	2.543	30	1	JFEF	
COCCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4NC5CCC4CC5)cc3)cc21	169709128	SDTGCFBYMNZZRM-IFBCOXBDSA-N	472.589	2.971	30	1	JFEF	
N#Cc1cc2nc(-c3cc(Br)cc(S(=O)(=O)N4CCOCC4)c3F)[nH]c2cc1C#N	587139383	IWHWWFJEGYYMTD-UHFFFAOYSA-N	490.314	2.896	30	1	JFEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1CN1C(=O)CNC1=O	587882963	PRYVMTBNJWKGTH-UHFFFAOYSA-N	460.317	2.764	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NCC1(F)CCC1	1772574110	FUBSJWBVYIDELJ-GOSISDBHSA-N	469.496	2.830	30	1	JFEF	
C[C@@H]1[C@@H]2C(=O)O[C@]3(C)O[C@@]4(O[C@@H]23)O[C@]2(C[C@]14C)[C@H](C)CC[C@H]1C(C)(C)OC(=O)C=C[C@]12C=O	2356568623	NQBMUBGAOCZKBE-DZMZWDEASA-N	460.523	2.883	30	1	JFEF	
CC(=O)NCCS[C@@H]1C[C@H](O)[C@H](C)O[C@@H]1O[C@@H]1C=CC2=Cc3ccc(CC#N)c(Cl)c3[C@@]21O	2356593719	VDEAAOROPYVPJO-BGQRDOGHSA-N	491.009	2.679	30	1	JFEF	
COC(=O)C=C[C@]12COC(C)(C)[C@@H]1C(=O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	2356694850	LDDPNRPNOHWFQH-IUMICHGDSA-N	498.528	2.730	30	1	JFEF	
CC[C@]1(CNC(=N)NC)C#CC[C@@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@@H](O)CC1	85628309	IYNBKUJVLWXWAF-KXWAPTNCSA-N	459.587	2.570	30	1	JFEF	biogenic,in-vitro
CC#CCn1c(N2CCC[C@H](N)C2)nc2c(C)nn(Cc3cc4ccccc4c(C)n3)c(=O)c21	169702815	YVEXGFVQMCDFKZ-FQEVSTJZSA-N	455.566	2.757	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3c(Br)ccnc3[nH]2)cc1	586959401	KIMKWYUSEFNCDV-UHFFFAOYSA-N	470.345	2.968	30	1	JFEF	
COc1ccc(/C=N/n2c(C)nc3c(cnn3S(=O)(=O)c3ccc(Cl)cc3)c2=O)cc1	73168811	FJNZOYWWYZOGSD-SSDVNMTOSA-N	457.899	2.683	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95708914	ULLSTWRFAGHMOM-ROKPMTFOSA-N	463.578	2.764	30	1	JFEF	
CCS(=O)(=O)c1ccc(-c2ccc(C[C@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1	219296330	AERARGOGTDRUGZ-VAWZGJIGSA-N	455.555	2.978	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3cncc(F)c3)n2)CCN(C(=O)OCC(F)(F)F)CC1	222093956	XYNOHOVHMDBTRW-UHFFFAOYSA-N	469.399	2.663	30	1	JFEF	
CC1=C[C@H]2[C@]3(O)[C@@H](C)C[C@]4(OC(=O)Cc5ccccc5)[C@H]([C@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C	261117847	JAMGGIDPOXFRAM-VNFQMXOJSA-N	466.574	2.753	30	1	JFEF	in-vitro
CC(C)c1nn(C)c2c1[C@]1(COC(CN3CCN(c4cccc(Cl)c4)CC3)=CC1=O)NCC2	962906473	GNWMEVFIBBXTNT-RUZDIDTESA-N	470.017	2.843	30	1	JFEF	
C[C@@H]1N[C@H](C[C@H](CC=O)CCCCCCC[C@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@@H]1O	2356484112	JEOLEFVONPTMJQ-MZMYBFAWSA-N	497.721	2.751	30	1	JFEF	
C=C1[C@H]2CC[C@@H]3[C@]4(CC[C@H](OC(C)=O)[C@](C)(COC(C)=O)[C@@H]4C=O)COC(=O)[C@@]3(C2)[C@@H]1OC(C)=O	2356677994	MSMFJFBUEIHNHZ-LNWGSDOPSA-N	490.549	2.544	30	1	JFEF	
C=C1[C@]23C(=O)O[C@@H](C)[C@@]2(O)C(=O)[C@@]1(C)[C@@H](OC(C)=O)C1=C(C)[C@]2(C=CC(=O)OC2(C)C)CC[C@]13C	2356718696	DBPLAZICOMCSTQ-ZVFBICRLSA-N	484.545	2.734	30	1	JFEF	
C=C(CCC(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1C[C@@H]3O	33989909	GTYYBTOUBKQAKH-OEWBXQMQSA-N	476.610	2.611	30	1	JFEF	
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cccnn3)CCC1CC2)(c1ccccc1)N1CCCCC1	73160833	RIMUVXFPXPFFCV-JDSZFFLXSA-O	478.617	2.969	30	1	JFEF	
COCCCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21	149967458	VEVAOTLVVVUCFI-MTQWNXOMSA-N	474.561	2.989	30	1	JFEF	
CN=c1[nH]c(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1ccc(OC)cc1OC	1857601610	UJLSQRXUIIUPTR-QGZVFWFLSA-N	461.526	2.765	30	1	JFEF	
Cc1ccc(S(=O)(=O)/N=C(\O)C2=C(c3ccccc3)NN(C)c3nc4cccc[n+]4nc32)cc1	8576158	DSRZZLDPRAAWDA-UHFFFAOYSA-O	473.538	2.692	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)c1	95798136	ZGGILOYIPIIWPO-FEVNIDIWSA-N	480.564	2.835	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(O)[C@H]67)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1	102311657	UGFXGERAVXLFDK-FBNDRZQGSA-N	493.600	2.995	30	1	JFEF	
CN([C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)S(C)(=O)=O	222983191	FVPSLUZLNSKHOJ-VMGRFDJRSA-N	450.952	2.504	30	1	JFEF	
N#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3C[C@H](c1ccc(C(F)(F)F)cc1)O2	1857750196	IWIBYECTCPHVMY-OAHLLOKOSA-N	473.363	2.546	30	1	JFEF	
Cc1cc2cc(N/C(=N\C(=O)N(C)C)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1	45245974	DXESZQKHAGLMMX-FQEVSTJZSA-N	482.585	2.784	30	1	JFEF	
Cc1n(C)c(I)c(I)[n+]1CC(=O)c1ccccc1	95592354	FMUJRNUJZGXEJZ-UHFFFAOYSA-N	467.068	2.713	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95700154	SBDLUZBQAYPVPX-NNMXDRDESA-N	479.643	2.513	30	1	JFEF	
N#Cc1ncc2nc1OC/C=C/COc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2	103311546	XNQBWMLCKVAVBB-ONEGZZNKSA-N	480.525	2.811	30	1	JFEF	
N#C[C@@H]1CCN(C(=O)OCC(F)(F)F)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	220688951	FNVSUZSXPLLSPS-XHDPSFHLSA-N	454.384	2.950	30	1	JFEF	
CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3nc(C#N)c(C#N)nc3[nH]2)CC1	587091348	IVCVUXWYIKZRTP-UHFFFAOYSA-N	451.409	2.901	30	1	JFEF	
CCN(CCOc1cc(-c2ccc(OC)nc2)cc2c(C)ncnc12)c1ncc(C(=O)NO)cn1	1857617342	DLYOQRJYUGBDPJ-UHFFFAOYSA-N	475.509	2.823	30	1	JFEF	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4[C@H](O)CCC[C@]4(C)[C@@H]3CC[C@@]12C	2356800948	RGQVZPRFMDWMFZ-ZDLMDQQFSA-N	464.643	2.883	30	1	JFEF	
C=C(C)C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O	13478787	DOLXDDJVXZTRHZ-PXDATVDWSA-N	496.951	2.883	30	3	JFEF	
CC(C)C[C@H](C(=O)N[C@H]1CCCCNCCCCCNC1=O)[C@@H](S)CC(=O)OC(C)C	26577858	ZZWGEEDJAFTZMP-UFYCRDLUSA-N	457.681	2.834	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)CC1CCCC1	95701706	ABVNQTLZZFSGPC-REHUZNOOSA-N	492.682	2.700	30	1	JFEF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3nc(C#N)c(C#N)nc3[nH]2)C[C@@H](C)O1	586969445	KYYMSTSQYCCBPQ-BETUJISGSA-N	457.523	2.945	30	1	JFEF	
C=C1[C@@H]2O[C@@H]3C=C(C)[C@]4(N[C@H](C)Cc5cc(Br)c(F)cc54)[C@@H](O)[C@]3(CO)[C@@]1(C)C[C@H]2O	587839553	SWQPLLMZTOPMDE-GTTYVCOBSA-N	494.401	2.712	30	1	JFEF	
C[C@@H]1C=C[C@H]2[C@H]3CC=CC=CC(=O)NCC[C@H](O)[C@H]4NC(=O)C(=C(O)CCC=C[C@H]3C[C@H]12)C4=O	2356376751	YVLAFZPZBWKPAA-HCOYRHLCSA-N	466.578	2.660	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCCN3)cc2)c2ccccc2n1	28368056	TUZYRFJHUHCUNQ-DEOSSOPVSA-N	469.563	2.914	30	1	JFEF	
N/C(=N\N=C\c1cc(I)cc(I)c1O)c1ccncc1	28568658	BUSPKMLCZFRDBF-CNHKJKLMSA-N	492.058	2.736	30	1	JFEF	
CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccc5c(c4)OCO5)C[C@H]23)cc1	95798124	HOROQZCWPGBNAR-XLGIIRLISA-N	460.530	2.624	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5C(=O)CCC(=O)[C@]5(C)[C@@H]4CC[C@@]23C)C1	255280527	XIQHFYLSBZLWQD-BOYPYLSRSA-N	486.605	2.946	30	1	JFEF	
CCOc1cc(C=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OCC(N)=O	587877542	OZOWVWWFZDUIAB-UHFFFAOYSA-N	463.317	2.779	30	1	JFEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1C(=O)C(COC(=O)C[C@H](C)O)=CC2=O	2356834296	KAJIEKIVYCNBOJ-STKLOJCUSA-N	460.567	2.676	30	1	JFEF	
CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1	13804323	XHSOSEFUXPTINC-UHFFFAOYSA-O	452.600	2.772	30	1	JFEF	
CN(CC1=C[C@H]2C(=O)C(C(=O)NCc3ccc(Cl)cc3)=CN(C)[C@@H]2S1)C[C@@H](O)c1ccccn1	28822487	RYPZLBIMEOFHTL-UWUFEASWSA-N	499.036	2.988	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95716148	PVURBDJDYXEZPC-REHUZNOOSA-N	486.638	2.529	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@]2(C)O[C@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4C[C@H](O)[C@@]3(O)CC=CC(=O)[C@]23C)C1	2356486748	CCFYFYQWMCVPHP-FHVJJZSXSA-N	486.605	2.754	30	1	JFEF	
COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCSCc2cccnc2)C(=O)NO)cc1	13863996	SSFOEYVZLXDDTG-FQEVSTJZSA-N	467.613	2.934	30	1	JFEF	
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2[C@H](O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	35050032	OLFLLQMUDRRHRK-SCPOPASTSA-N	456.535	2.961	30	1	JFEF	
C=C([C@@H](C[C@@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)/C(C)=C\C	40975420	PCVNWLLLIYHKJV-LLOXKQFUSA-N	464.555	2.567	30	1	JFEF	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)[C@H](C)C2)cc1OC	95553341	ZUHYPWOELKBVCM-MISYRCLQSA-N	454.571	2.720	30	1	JFEF	
C[C@@H](C=C[C@@H](C)[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=C[C@H]4O[C@@]3(CC[C@@]21CO)[C@]1(C)[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@@]41O	2356434276	KCWMAERAWOWNNR-CJERKECZSA-N	486.605	2.698	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)COC(=O)C(C)=CC)CC(C)=CCC[C@@]1(C)O[C@H]21	2356747007	ITJHEHQUYAORDR-QNFRPBLGSA-N	460.523	2.712	30	1	JFEF	
N#CCSc1nnc(Cc2csc(NCCC(=O)O)n2)n1NC(=O)c1ccc(Cl)cc1	28815494	XXOSKHOFQSTKGG-UHFFFAOYSA-N	477.959	2.865	30	1	JFEF	
O=C(Nc1ccccc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95866377	VVQLWWMGDRPEQA-GNKBHMEESA-N	452.514	2.684	30	1	JFEF	
C[C@]12CN(S(C)(=O)=O)C[C@](C)(O1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O	169723836	DJPASVPHJLFJNE-HDICACEKSA-N	457.430	2.515	30	1	JFEF	
C[C@H](O)[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@]4(O)[C@@H](C(=O)O[C@@H](C)[C@H]4C)[C@H]3C2=CO1	535360655	LNHWUFUMZSBRBY-JIWRMSTHSA-N	450.915	2.724	30	1	JFEF	in-vitro
Cc1cc2c(cc1O)[C@@]1(CC(C)(C)CC(=O)/C1=C/Nc1ccccc1C(N)=O)N[C@H](C(=O)O)C2	963547527	BTNXBTUIVDLBDE-ZFISYXASSA-N	463.534	2.979	30	1	JFEF	
O=C1[C@@H]2[C@H](C(=O)N1OS(=O)(=O)c1ccccc1)N(Cc1ccccc1)C(=O)N2Cc1ccccc1	17196533	ZNQXPIBRCRGKBW-SZPZYZBQSA-N	491.525	2.551	30	1	JFEF	
O=C1COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc2N1CC#CI	103293257	GNUPPRKXERGDAD-UHFFFAOYSA-N	480.233	2.691	30	1	JFEF	
CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O	104360778	MCRHTMHUINXFPC-FQEVSTJZSA-N	479.021	2.912	30	1	JFEF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)nc(C#N)c3[nH]2)C(C)C)cc1	586933599	UGOKJHVNDRRVKL-SFHVURJKSA-N	460.947	2.795	30	1	JFEF	
CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1[C@@H](CC(=O)O)C(=O)O	2356744463	JKTFAORQBJNZHV-AVRWGWEMSA-N	469.490	2.844	30	1	JFEF	
C/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1[C@H](CC(=O)O)C(=O)O	14688775	JKTFAORQBJNZHV-YUBPUAFYSA-N	469.490	2.844	30	1	JFEF	
C=CC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O	26000578	PQDIJZIJCHDYMZ-RGSASCSGSA-N	489.315	2.611	30	1	JFEF	
COc1ccccc1CCNc1ncc(C(=O)NCCNC(C)=O)c(-c2ccc(C#N)cc2)n1	82159928	SROYZSWGQJQPCG-UHFFFAOYSA-N	458.522	2.544	30	1	JFEF	
C=CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@@H]2CCCO2)C1	82201478	ANHOPXNQQUDQPG-IBGZPJMESA-N	489.576	2.538	30	1	JFEF	
C=C1[C@@]2(C)C[C@H]3[C@]4(C)C=CC(=O)OC(C)(C)[C@H]4CC[C@]3(C)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O	1857579762	SGTJQTPUMKGFFZ-RFMSQVAGSA-N	458.551	2.945	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@]12CC#C[C@H](NC(=N)NC)C[C@]3(O)[C@H](O)C[C@H]([C@H]3C1)[C@@](C)(O)CC2	2356359037	BPQYOJYQVXBQDC-NZKROZSTSA-N	490.648	2.826	30	1	JFEF	
CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@]3(C)C(=O)C2=CN1[C@@H](CC(=O)O)C(=O)O	2356744464	JKTFAORQBJNZHV-BVZFJXPGSA-N	469.490	2.844	30	1	JFEF	
CSc1nc2ccccc2c(=O)n1/N=C1\C(=O)N(CN2CCOCC2)c2ccc(Cl)cc21	31905229	PGASGTXWCBXNQD-PLRJNAJWSA-N	469.954	2.661	30	1	JFEF	
CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)O[C@@H](C)CO)cc4c3[nH]c3ccccc34)nc2C1=O	45364420	YEHRZNLJGHFOQC-LBPRGKRZSA-N	484.468	2.715	30	1	JFEF	
Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2cccc(C#N)c2)n1	100097994	MQSTURZVUARWPW-UWUNEBHHSA-N	459.510	2.736	30	1	JFEF	
CC(C)(O)[C@H]1O[C@H]2CC[C@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4C[C@@H]4O[C@@]43[C@]23O[C@@H]3[C@@H]1O	137240495	OAZQOSOFFNLFEK-RQPFSYJDSA-N	451.563	2.976	30	1	JFEF	
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1	253637291	UIOSOCGVAAMZQW-CHIVOOTASA-N	454.510	2.591	30	1	JFEF	
CCn1c(N=CN(C)C)c([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(O)nc1=O	587581925	JSKFIMZCEOOMPX-JXFKEZNVSA-N	450.451	2.599	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nc(CO)cc(I)c1O	587894958	JCJNSWSVELJJHI-UHFFFAOYSA-N	491.112	2.901	30	1	JFEF	
COc1cc(F)c(F)cc1CN1CCN(c2ncc(C#N)cc2NC(=O)c2cn(C)nc2OC)CC1	1857613119	XQVXWYUYTHNFEO-UHFFFAOYSA-N	497.506	2.557	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)CCC(=O)NCCc1ccccn1)=CCC[C@@]1(C)O[C@@H]21	1857744229	FMZZADMDICAXKI-OAFYVUHTSA-N	468.550	2.819	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23C(=O)C[C@@H](O)[C@@](C)(O)C1	2356398584	WJNMJGWIIFOTSY-TZGAHHPISA-N	467.606	2.811	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O	95713058	BXGAEJXKIUJUTL-IEGUWTFLSA-N	460.571	2.556	30	1	JFEF	
N#Cc1cnc(C(=O)Oc2ccc(C3CCN(C(=O)[C@H](O)CO)CC3)cc2C2=CCCCC2)[nH]1	169701496	YKSJHALYBXSUOW-OAQYLSRUSA-N	464.522	2.517	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]12C	253688695	BYZCJOHDXLROEC-FNEDAYDVSA-N	459.514	2.655	30	1	JFEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NC3CCN(c4ncccn4)CC3)cc1)C2=O	1857572498	PABFQAMQVZLSPS-QNGOZBTKSA-N	469.501	2.591	30	1	JFEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(CC5CC5)nnc4C3)cc1)C2=O	1857552887	PGGOMVDSVVGTHN-NDENLUEZSA-N	469.501	2.602	30	1	JFEF	
CC1=CC(=O)[C@@]2(O1)C(c1cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o1)=Cc1cc(O)c(O)cc12	14650569	DMSAIYCKECUGHO-VWLOTQADSA-N	474.377	2.974	30	1	JFEF	biogenic,in-vitro
C=CCN(Cc1ccccc1)C(=O)[C@H]1N(Cc2ccc(OC)cc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@]12O3	95785134	BQHVFGDSMGQLNG-SXFUUEIQSA-N	488.540	2.645	30	1	JFEF	
CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	95889823	SNGHLUWTFLYPMT-JADFFWDQSA-N	484.501	2.943	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cccc(F)n2)CC1	220975320	HDIPMWNXWZJVEX-UHFFFAOYSA-N	452.469	2.699	30	1	JFEF	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2[C@H](O)[C@@H]2[C@](C)(O)C=CC(=O)[C@]12C	238738957	PFQPGZDVNHHXLR-KZQLCBLNSA-N	456.535	2.923	30	1	JFEF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](CO)(C[C@H](O)c3ccoc3)[C@H]1CCC[C@]21CO1	238767546	NKNQXXHLGLAINH-HKXOKMACSA-N	450.528	2.772	30	1	JFEF	
CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C	255213002	GNNPPWJROHZBJL-BDFWRPABSA-N	464.643	2.739	30	1	JFEF	
N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OCC=CCOc1cc(cc2c1NC(=O)CC2)N3	1857744149	SHSPHEVQWJITSP-SFHVURJKSA-N	457.494	2.773	30	1	JFEF	
C[C@@H](C=C[C@@H](C)[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=C[C@H]4O[C@@]3(CC[C@@]21CO)[C@]1(C)[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@]41O	2356434279	KCWMAERAWOWNNR-NEYNKCRXSA-N	486.605	2.698	30	1	JFEF	
CCn1cc([N+](=O)[O-])c(C(=O)N2N/C(=C3\C=CC(=O)C(OC)=C3)C[C@@H]2c2ccccc2O)n1	103917744	PXJZKEPCTGHHQM-QJPKHSJYSA-N	451.439	2.532	30	3	JFEF	
COc1ccc(S(=O)(=O)N(C)c2c(C(=O)NO)cnc3c(Br)cccc23)cc1	13489434	ULIBGNMOWDICPU-UHFFFAOYSA-N	466.313	2.950	30	1	JFEF	
Cn1cncc1CN1C[C@H](N(Cc2ccccc2F)S(C)(=O)=O)Cc2cc(C#N)ccc21	28815804	MPHYTMXCURGTIT-HXUWFJFHSA-N	453.543	2.824	30	1	JFEF	
CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(C)=O)C[C@]1(C)CN	64373325	MKFCVNAUYVOCCB-OIZLQNDXSA-N	472.517	2.944	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)C2=CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	238734277	SIKZNVCVFKYREE-LTCWBFOISA-N	484.589	2.530	30	1	JFEF	
CCN(C(=O)CO)[C@H]1CN(/C(=N/CCc2cccc(Cl)c2)NC#N)N=C1c1ccc(Cl)cc1	653880694	XNIAJVBBQGWZHD-FQEVSTJZSA-N	487.391	2.892	30	1	JFEF	
C=CCOc1ccc([C@@H]2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCNCC2)cc1	103674063	SMWSCVKNRQYLAO-QQYUXEJHSA-N	477.561	2.587	30	3	JFEF	
CCOC(=O)c1cnc(N2CCN(/C(O)=N/S(=O)(=O)c3ccccc3Cl)CC2)c(Cl)c1	38245635	ICIHBWFXUFQYTQ-UHFFFAOYSA-N	487.365	2.990	30	1	JFEF	
CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4cccc(F)c4)C[C@H]23)cc1	95797049	CLEQMQKIMXWXCD-OYRHQHFDSA-N	470.566	2.583	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccccc5)C[C@H]34)cc2)c1	95869596	IQFTVPZAERFMNC-STROYTFGSA-N	466.537	2.906	30	1	JFEF	
CC(C)(C)OC(=O)N[C@H](C(=O)C(=C=N)c1ccc([N+](=O)[O-])cc1)C(=O)[C@@H](N)Cc1ccccc1	169728488	DKUXUXDAISIMGL-VQTJNVASSA-N	466.494	2.828	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95701372	SORAKSLUMICNPC-YCRNBWNJSA-N	476.639	2.721	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccncc1	95725829	GBSPMNJQHJTANM-RLSLOFABSA-N	483.634	2.744	30	1	JFEF	
CC1(C)OB(c2cccc(N3CCOCC3)c2[C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)OC1(C)C	962901860	SNFXNCAUYUIRIR-CVDCTZTESA-N	482.361	2.650	30	1	JFEF	
NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1ccccc1	28395996	BTPNHXUNJBEJEU-DQEYMECFSA-N	487.604	2.505	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)CCCCC)CC2)cc1	34801893	ZUMRSIZQUOZFGG-UHFFFAOYSA-N	464.584	2.557	30	1	JFEF	
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2cccs2)c1	64540504	CFKWNWJPVJJOAQ-UHFFFAOYSA-N	495.634	2.984	30	1	JFEF	
CN(C)S(=O)(=O)c1cccc(-c2ccc(C[C@@H](C#N)NC(=O)C34CCC(CC3)CN4)c(F)c2)c1	169710034	HADXXGZZVJADQZ-TUHXZXAOSA-N	484.597	2.826	30	1	JFEF	
O=C(NO)C1(COc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)CCOCC1	219658503	RGQLOHCHGMQBNF-UHFFFAOYSA-N	450.535	2.600	30	1	JFEF	in-vitro
CN1CCC[C@@H](C(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)C1	254075358	FMTCXQTXVCANEY-SQJUQQIESA-N	487.637	2.674	30	1	JFEF	
C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23C(=O)C[C@@H](O)[C@@](C)(O)C1	255276179	WJNMJGWIIFOTSY-MLPZNOHASA-N	467.606	2.811	30	1	JFEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cccnc21	587585354	COIOXWNYWAIUGH-ISCCLHIJSA-N	484.464	2.803	30	1	JFEF	
N#C[C@H](C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)N4CCC4)cc3)cc2s1	1857598932	LHMQMIXMDAADEW-LJQANCHMSA-N	473.558	2.811	30	1	JFEF	
C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)[C@@H](O)[C@@H](C)C=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356715693	OZDYYVVFUQMENY-LRYNFJMCSA-N	465.590	2.958	30	1	JFEF	
C=C(C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1	13478633	SSSGETUBQMNOFY-PXDATVDWSA-N	496.951	2.883	30	3	JFEF	
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2/C1=N/C1CCCCC1	61942188	CXWYFFNTQZQYEL-OLWWKGANSA-N	480.609	2.818	30	3	JFEF	
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](OC(C)=O)[C@@]1(C)CC[C@H](O1)[C@@](C)(O)CC[C@@H]2OC(C)=O	40934029	XEMHTBDOSSDMLI-LRVKYJEZSA-N	452.544	2.991	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)CC3(CC(=O)NO)COC3)cc2)c2ccccc2n1	28351242	JTEXDSSTTHRJGK-UHFFFAOYSA-N	456.520	2.808	30	1	JFEF	
CCCCCCCCCCCCN[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	66123450	HQDXDMGSWLFKSN-AQNXPRMDSA-N	487.638	2.882	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(c2cccc(OCCO)n2)CC1	205032870	RBOQTKXNYTUANY-UHFFFAOYSA-N	479.516	2.540	30	1	JFEF	
N#Cc1c(N)c2c(c(N)c1C#N)[C@@]1(N[C@H](C(=O)O)Cc3c1cnc1ccccc31)c1ccccc1C2=O	963226293	KZMZRHSGJOCRCL-RBTNQOKQSA-N	486.491	2.578	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H](OC(=O)C(C)C)[C@@](C)(O)CCC[C@@H](C)C(=O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356430008	BJQNXQGBVGOSIN-XCMNNFBZSA-N	450.528	2.670	30	1	JFEF	
NS(=O)(=O)c1cccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1	34718110	JFSYFZNHUKJYEO-UHFFFAOYSA-N	454.292	2.501	30	1	JFEF	
COc1ccc(C#N)cc1Oc1ncnc(N2CCC(Oc3ncc(F)c(N)n3)CC2)c1F	49036313	ICZHFMLNDKXYSL-UHFFFAOYSA-N	455.425	2.847	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccccc1F)O2	95703640	SAUSNSJOVHORSL-PNCHPQGNSA-N	498.555	2.603	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1	102311662	UGFXGERAVXLFDK-WZGPADJZSA-N	493.600	2.995	30	1	JFEF	
CC1=CC2=C([C@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	587837359	GCQLDZCEDGGNHU-CLKRTJEGSA-N	450.304	2.973	30	1	JFEF	
CCOC(=O)[C@@H](NP(=O)(CCCC(=O)N(C)O)N[C@H](C(=O)OCC)[C@@H](C)CC)[C@@H](C)CC	1857578523	RJSRPZIKLZMPBX-CAMMJAKZSA-N	479.555	2.942	30	1	JFEF	
C#CCNC(=O)C[C@@H]1c2[nH]c(=Nc3ccccc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356722913	SWUQAVJPVVLIME-PWMVDUFBSA-N	453.608	2.864	30	1	JFEF	
CC=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](OC(=O)c3c(C)cc(OC(C)=O)cc3OC(C)=O)[C@@H]2CO1	2356844634	NXLMHOLOJDQHPH-VPHKFGTKSA-N	470.474	2.738	30	1	JFEF	
C=C1C[C@@H](O)[C@@H](O)/C(C)=C\C[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12	49793600	VFJIIFXMPRKDFM-SQZAKAIFSA-N	492.565	2.870	30	1	JFEF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C#N)cc1	58554823	DEICWEOUUHPMHI-QTEQDKRBSA-N	467.547	2.627	30	1	JFEF	
O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1	95875636	BVEYOELXLRZLHX-ZRRKCSAHSA-N	473.617	2.732	30	1	JFEF	
CC1=CN=C(NCCCCNC2=NC=C(C)/C(=C3/C=CC=CC3=O)N2)N/C1=C1/C=CC=CC1=O	102247248	TVVBDZMORJVQHC-KDMDJZHMSA-N	456.550	2.570	30	1	JFEF	
CC1(C)[C@@H](O)CC[C@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@]1(C)C(=O)C[C@H]([C@]2(C)CCC(=O)O2)[C@@]1(C)C(=O)C3=O	474607098	JLZBFBIKPBNFQN-RYXAYRNZSA-N	472.578	2.700	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CC[C@H](CO)C2)c([N+](=O)[O-])c1	587887389	LQBMJKLZMYVJMF-HNNXBMFYSA-N	463.321	2.826	30	1	JFEF	
Cc1cnc2c(N)c(C(=O)NC[C@@H](C)c3ccc(N4C[C@@H]5CC[C@H](C4)N5)c(C#N)c3)sc2n1	1857553525	IUDBVIYRVHSGCE-XWIAVFTESA-N	461.595	2.928	30	1	JFEF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl	61906192	ZPGDFOJUIXQMMP-FQEVSTJZSA-N	466.346	2.904	30	3	JFEF	
CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)cc1	28953703	MFACBWNERQHKIK-QHCPKHFHSA-N	474.604	2.971	30	1	JFEF	
CC(C)C[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O	221368877	JPCYMDRIUQGJPE-RTWAWAEBSA-N	473.529	2.839	30	1	JFEF	
C=C1CC[C@H](O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1	2356531160	QOZMHBZFSYXICY-RKJSHSPWSA-N	476.566	2.630	30	1	JFEF	
COC(=O)[C@H]1OC(=O)[C@@H]2O[C@]23[C@@]1(C)CC[C@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@H]2C(C)(C)C(=O)CC[C@@]21C	8681303	CDTMPWYDQKWYFT-SVTCYFHPSA-N	476.566	2.992	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)C(C)(C)SCc2cccnc2)cc1	13537415	JBVXKMHBLNDBBV-FQEVSTJZSA-N	477.608	2.690	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccncc1	95725832	GBSPMNJQHJTANM-DFIYOIEZSA-N	483.634	2.744	30	1	JFEF	
N#Cc1ccc(/C=C/C(=O)N(C2CCCC2)[C@H]2C(=O)NC(=O)N(Cc3ccccc3)[C@H]2N)cc1	618016128	GAOPSSJAIXHJNA-NVECHQRWSA-N	457.534	2.748	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@]12CC#C[C@H](NC(=N)NC)C[C@]3(O)[C@H](O)C[C@@H]([C@H]3C1)[C@](C)(O)CC2	2356359038	BPQYOJYQVXBQDC-ZDXMXEMQSA-N	490.648	2.826	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@](O)(C(C)C)C[C@H]2OC(C)=O	2356475360	YYDGJPCYIUPVBW-SCLSIXTCSA-N	452.544	2.702	30	1	JFEF	
C=C1C=C[C@@H]2[C@@H]1C[C@@H]1C=CCCC(=O)C3=C(O)N[C@@H](C3=O)[C@@H](O)CCNC(=O)C=CC=CC[C@@H]12	2356853439	RGKZZUZGYWAEMN-LQOKQJNOSA-N	464.562	2.580	30	1	JFEF	
COc1ccc(S(=O)(=O)N2Cc3ccccc3N(C(=O)C3CCCCC3)C[C@H]2C(=O)NO)cc1	13818599	XJFYJIMKKGZKGX-QFIPXVFZSA-N	487.578	2.687	30	1	JFEF	
C[C@@H]([C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3C[C@H](O)[C@@]21C)[C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1	73371235	UZLXIIADBIXQHY-ZQVNARFUSA-N	486.605	2.563	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)c1	95798139	ZGGILOYIPIIWPO-PVTPYKNESA-N	480.564	2.835	30	1	JFEF	
C=C1C[C@@](Cn2nc(C)c(=O)n(C[C@@]3(c4ccccc4)CC(=C)C(=O)O3)c2=O)(c2ccccc2)OC1=O	103284382	CJIVOWQMVXCCHX-VSGBNLITSA-N	499.523	2.511	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(CNc4ccccc4F)nn3)CC(=O)[C@@]21C	169349884	NYIZIOKNSNWDGZ-YSGLXJSYSA-N	454.502	2.808	30	1	JFEF	
C[C@@H]([C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)[C@H](O)CCC(C)(C)O	2356412039	GDSSFVCRVUQMRG-LSFHSANUSA-N	462.627	2.947	30	1	JFEF	
N#CCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82209697	NOOACSIQFYFNCP-YADHBBJMSA-N	470.570	2.509	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95708311	GLHHVANOTADRJB-PWHSHALESA-N	464.566	2.621	30	1	JFEF	
CC1(C)OC(=O)C[C@H](O)[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	100236664	PVTKYBGIYDEZSX-SHYUYCDPSA-N	474.550	2.911	30	1	JFEF	in-vitro
C=C[C@@](C)(O)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@@H]1OC(=O)/C=C/C(C)=C/[C@H](CO)CCO	238732687	WWPCIPLSEBENOX-AATJSUCLSA-N	450.572	2.863	30	1	JFEF	
NC[C@H]1/C(=N\OCc2ccccc2)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F	299833016	XWMYMOOGSQRMAI-XSOROHCJSA-N	468.460	2.842	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](C[C@H](O)[C@@]1(O)CCNC(=N)NC)[C@]2(C)O	2356621343	XLNMQNXWSSPYRE-SOFVPEJLSA-N	480.653	2.926	30	1	JFEF	
CC(=O)OC[C@@]1(C)[C@H]2[C@@H](OC(C)=O)C(=O)C(C)=C(CC[C@](C)(O)CCO)[C@@]2(C)CC[C@H]1OC(C)=O	2356628545	XMJCMUGHDGHZBN-GHBIRHKFSA-N	496.597	2.648	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@H](OC(C)=O)CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356632611	DWTWFYBPORZJHJ-QRDFMSNQSA-N	464.511	2.559	30	1	JFEF	
C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@@H]3c3ccc(o3)[C@@H]1OC(C)=O)OC2=O	2356799858	UYLCSWKHHKYYGQ-IHJOPHCSSA-N	474.462	2.637	30	1	JFEF	
COc1ccc(O)c(-c2cc(-c3cccc(NC(=O)[C@@H](O)CCC(=O)O)c3)c(C#N)c(N)n2)c1	13488187	KORUTUXJXONWPV-NRFANRHFSA-N	462.462	2.748	30	1	JFEF	
CC(C)SC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	26670714	IBZIBQHVQYZSAY-SFTDATJTSA-N	457.596	2.684	30	1	JFEF	
COc1ccc(S(=O)(=O)[C@@H](CCCCc2ccc3c(c2)OCO3)CC(=O)NO)cc1OC	29396042	QXMYNGZVAQOGPB-INIZCTEOSA-N	465.524	2.883	30	1	JFEF	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]2CC[C@@H]1C3	43552952	ZVJTXYPINYYUEG-XWTUKGRUSA-N	450.616	2.772	30	1	JFEF	
CCCN(C)C[C@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95729956	OLEULROXDBOBLY-JXALWOEJSA-N	471.623	2.592	30	1	JFEF	
Nc1ccc(C#CC#Cc2ccc(C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NO)cc2)cc1	96914690	ROIVABFHSXMBKG-SANMLTNESA-N	462.509	3.000	30	1	JFEF	
C/N=C/C1=C(O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12	100759385	DRDHEZSANBRILJ-FDTKQRJHSA-N	459.495	2.520	30	1	JFEF	
C=CCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	169691323	IXUVKGBTJMQGJT-JWQCQUIFSA-N	492.572	2.934	30	1	JFEF	
O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NCc2ccc(C(F)(F)F)cc2)N1	205066153	QVHKENDYYOPWET-IRXDYDNUSA-N	459.534	2.965	30	1	JFEF	
C=C(C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C	257505432	OQDKHYZVFZGSRC-HUXJAHSBSA-N	476.654	2.905	30	1	JFEF	endogenous,in-man
COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@@H]1c1cc2ccccc2n2nnnc12	299834936	VYCYQJITXAJCMW-FQEVSTJZSA-N	467.489	2.627	30	1	JFEF	
CN1CCN(Cc2ccc(Nc3nccc(-c4cnc(N5CC[C@H](F)C5)c(C#N)c4)n3)cn2)CC1	1857764880	CVUCTFIFFZSKFD-FQEVSTJZSA-N	473.560	2.844	30	1	JFEF	
CN1C[C@H](NC(=O)c2ccc(C#N)cc2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O	2356302294	QUPUYRNWKOVHNH-SIKLNZKXSA-N	468.504	2.900	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1	95735123	HVXCQDGXUZNQFT-XLNZFTOWSA-N	483.584	2.695	30	1	JFEF	
C=CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@]23C(=O)N(C)c2ccccc23)cc1	100288028	LKKPAOPXOUWRSB-FBIATWESSA-N	474.513	2.513	30	1	JFEF	
C[C@@](O)(C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O)c1ccccc1	142908404	YLALDPZXHDFNQM-WXVAWEFUSA-N	458.514	2.520	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)N2CCOCC2)s1	587896573	LKKKGNJTTNFQDC-UHFFFAOYSA-N	473.403	2.786	30	1	JFEF	
N#C[C@@H](C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(C(=O)N4CCC4)cc3)cc2s1	1857598931	LHMQMIXMDAADEW-IBGZPJMESA-N	473.558	2.811	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95604255	RTCSRSPLRRSOHD-REHUZNOOSA-N	484.618	2.723	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95714690	NPKKQNUCBGIJKV-PNCHPQGNSA-N	479.581	2.890	30	1	JFEF	
CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cccc2C1=O	104346490	CRUDRJXGVZHSBB-NRFANRHFSA-N	458.603	2.567	30	1	JFEF	
N#Cc1ccc(C(=O)N2CCC[C@H](C(=O)NCC(=O)COc3c(F)c(F)cc(F)c3F)C2)cc1	621477287	ADDDYWCDNANWHM-HNNXBMFYSA-N	477.414	2.731	30	1	JFEF	
COc1ccc(C#Cc2nc3c(N4CCOCC4)ccnn3c2-c2ccc(C(=O)O)cc2)nc1	1772587104	OGRZBLDOIRCYBO-UHFFFAOYSA-N	455.474	2.735	30	1	JFEF	
CC#CCNc1ccc(S(=O)(=O)C[C@@]2(C(=O)NO)CCCN(C(=O)c3cccc(C)c3)C2)cc1	28951529	ZUAUVLUKHSXGGD-RUZDIDTESA-N	483.590	2.632	30	1	JFEF	
N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)CNCCO)CC3)cc2C2=CCCCC2)n1	35881778	UFIPENMOPMVCOL-UHFFFAOYSA-N	476.581	2.779	30	1	JFEF	
CC(C)N(Cc1cn(Cc2ccccc2C#N)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	64436741	AOMKMFRCKPAERF-RUZDIDTESA-N	492.534	2.866	30	1	JFEF	
C[C@@H]1N[C@H](C[C@@H](CC=O)CCCCCCC[C@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@H]1O	85488094	JEOLEFVONPTMJQ-WVBYHWPDSA-N	497.721	2.751	30	1	JFEF	biogenic,in-vitro
C=C1[C@@H](OC(=O)/C=C\c2ccccc2)CC[C@]2(C)[C@@H]1[C@H](O)[C@]1(O)CC(=O)C(C)=C([C@@H](O)[C@@H]2O)C1(C)C	103578784	LMHMWINKBZRNRU-PRHBNGMHSA-N	496.600	2.727	30	1	JFEF	biogenic,in-vitro
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]12C	253693097	IMVOEOHIGCNVQW-QLCAABFYSA-N	458.551	2.898	30	1	JFEF	
CC(C)[C@H]1C(=O)C(=C(O)C=CC=CC=CC=CC=C[C@H]2O[C@H]3C[C@@H](C)O[C@H]3[C@@H]2O)C(=O)N1C	2356284562	JPNNNEKRFYTZIM-IYMOODASSA-N	455.551	2.951	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)C1	2356345361	ONOYEGAYNUISOH-IBRWHDDXSA-N	484.589	2.627	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95700450	KEFPQPAHFPIWDP-IPVFLDMMSA-N	498.583	2.869	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CCN(C)C)cc3)[C@H]2C1	95877115	OWCQDSOVMCWDRH-RGSZASNESA-N	481.662	2.522	30	1	JFEF	
NC(N)=Nc1ccc([C@H]2C/C(=C/I)OC(=O)[C@H]2NC(=O)c2ccccc2)cc1	140405495	XDKMLHUPRBBCGK-ZMGFTNJLSA-N	490.301	2.697	30	1	JFEF	
Cc1nn(Cn2ccc(C(=O)O)n2)c(C)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881478	MXANFJKJNHDXIP-UHFFFAOYSA-N	460.321	2.918	30	1	JFEF	
COC(=O)CC1=C(C)C2=C[C@H](OC(C)=O)[C@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1=O	2356337411	YTZARYJQPZLCDE-LMKXHGHZSA-N	462.539	2.816	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)C(C)=C[C@]23O[C@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](O)[C@H]2[C@@H]1C2(C)C	2356391523	ZQHURKMUIZZQJL-XPFJKAIRSA-N	490.593	2.503	30	1	JFEF	
COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O	13817105	TVURCYGXYIOZHV-SANMLTNESA-N	479.485	2.742	30	3	JFEF	
O=C(O)CN1C(=O)[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)CSC[C@H]1c1ccccc1	26267863	RPFUTHPKYWZKJI-AABGKKOBSA-N	458.605	2.661	30	1	JFEF	
CC(C)N(Cc1cn(Cc2ccc(C#N)cc2)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	64426388	KYFNNJWDLCRMLN-RUZDIDTESA-N	492.534	2.866	30	1	JFEF	
CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C[C@@H]1CN	71341168	MBWCLGUKCLZFCF-KGVBUQPGSA-N	482.459	2.953	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccc(F)c2)Oc2ncc(C#CC(C)(C)O)cc2C1=O	95734936	HVXCQDGXUZNQFT-IMWIBFENSA-N	483.584	2.695	30	1	JFEF	
N#Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)cc1	95869541	RMVDBQQNGDKCGS-BXTSTYNKSA-N	451.526	2.965	30	1	JFEF	
COc1ccc(Cc2nc(/N=C3\NC(=O)N(C)C3=O)n(C)c2Cc2ccc(OC)cc2O)cc1	238771103	PMFYDAUHYZYYJM-UHFFFAOYSA-N	463.494	2.536	30	1	JFEF	
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)N[C@@H]1CC[C@@H](C(C)(C)O)OC1	1772588203	WVBMIDALLQHWNB-XLIONFOSSA-N	463.542	2.556	30	1	JFEF	
C[C@@H]([C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C)[C@H](O)CCC(C)(C)O	2356412040	GDSSFVCRVUQMRG-OZAYHOCPSA-N	462.627	2.947	30	1	JFEF	
C=C(CC(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)C(C)=CC)[C@@H](C1)N2C)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C	2356684739	VWKHLWKXXWUJID-NRQMFCPUSA-N	474.598	2.757	30	1	JFEF	
CO[C@]1(c2cn(O)c(=O)c(C(=O)[C@H]3[C@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)CC[C@H](O)[C@H]2O[C@@H]21	2356693939	RJLLKGPGZLQILJ-AXPOSGGNSA-N	459.539	2.612	30	1	JFEF	
COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(CC=C(C)C)c3c2=O)c1	73257527	QXSLAVWJMVTSLE-LJQANCHMSA-N	474.565	2.855	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C	82236517	RHHYPAAEPFCBES-LEWJYISDSA-N	491.032	2.932	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2	95725848	KBIHQKVBIKNCPX-DCLXLUIPSA-N	485.625	2.584	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95729919	FHOVSKLEAOEHJO-XHNVNVPESA-N	486.576	2.762	30	1	JFEF	
CN(C)[C@H]1COc2cc(F)c(C#C[C@](C)(O)c3ccccn3)cc2-c2nc(C(N)=O)sc21	219488931	VZWASDXIWDPOPT-HJPURHCSSA-N	452.511	2.697	30	1	JFEF	
CC(C)(C)NC(=O)[C@@H]1CCC[N@+]12[C@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1	299806883	BZBJMWKSXLFSIE-CMWYWCLMSA-O	451.591	2.950	30	1	JFEF	
CCCCCCCC(=O)NCCCc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587228657	VWISRWDJQKKGQW-UHFFFAOYSA-N	457.619	2.722	30	1	JFEF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@H]1[C@@H](C=O)c1ccncn1	963071940	YHXWDXZLKXSWPJ-ZPDADZDASA-N	480.521	2.979	30	1	JFEF	
CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]12C	2356457167	GBFXGXNAYJIMSC-OCWIPSNPSA-N	490.549	2.947	30	1	JFEF	
C[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(Cl)cc(Cl)c3)ccc2S1(=O)=O	13518136	WIOHNTSOYPKJIX-LLVKDONJSA-N	460.339	2.883	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@H](C)CC	82236962	FFLUUXLRVNZUEJ-WTNAPCKOSA-N	491.032	2.932	30	1	JFEF	
COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@H](/N=C(\NC#N)Nc2ccc(Cl)cc2)[C@@H]1O	95553109	MQYJKKAHTAOTTM-BBTUJRGHSA-N	475.889	2.959	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95703257	MFCYQBDDFOMPEZ-IXFSTUDKSA-N	485.606	2.862	30	1	JFEF	
C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cccc(OC[C@@H](O)CO)c1	1857556755	STLXYYKLVPAHNG-KXBFYZLASA-N	454.914	2.626	30	1	JFEF	
CO[C@H]1c2cc(C)cc(O)c2C2=C(C(=O)c3c(ccc([C@@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)c3O)C2=O)[C@H]1OC	2356324403	QXVJOSLNSWQRDN-QHFUBZQBSA-N	496.512	2.527	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@]2(C)O[C@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4C[C@H](O)[C@@]3(O)CC=CC(=O)[C@]23C)C1	2356486749	CCFYFYQWMCVPHP-GCRVDBKTSA-N	486.605	2.754	30	1	JFEF	
CCO/C(O)=C1\C(COCC/N=C(/NC)NC#N)=NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl	27656485	VNOJJWNNPUZKSR-QGWGWZPUSA-N	489.960	2.794	30	1	JFEF	
C[C@@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)c(Cl)c2)C1	95574573	LQTMIIHZFHLYPP-ZDUSSCGKSA-N	454.918	2.820	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95703103	NEMQSWXUYXTHDP-HYFFOGBASA-N	450.539	2.709	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2	95796624	KBIHQKVBIKNCPX-JXALWOEJSA-N	485.625	2.584	30	1	JFEF	
C=C(C)[C@H]1Cc2oc(cc2C=O)[C@H]2O[C@]2(C)C[C@@H]2OC(=O)C(=C[C@H]1OC(C)=O)[C@H]2OC(C)=O	1857759812	HFERLYAGTFWNNU-PJEMOYKTSA-N	458.463	2.776	30	1	JFEF	
C[C@@H](/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@H](C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1)[C@@H](C)O	142315417	LNHWUFUMZSBRBY-VJLWFCMXSA-N	450.915	2.724	30	1	JFEF	
C[C@@H]1O[C@@H](O[C@H]2CC[C@H](c3ccc4c(c3O)C(=O)C(CC(=O)O)=C(O)C4=O)O[C@H]2C)CC[C@@H]1O	238741954	BMYQPCITONWHIF-QIVYEFRKSA-N	476.478	2.569	30	1	JFEF	
COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@H]1c1cc2cc(C)ccc2n2nnnc12	299831892	OSPYQHKLIVOIGI-OAQYLSRUSA-N	481.516	2.935	30	1	JFEF	
Cc1cc(Cl)ccc1COc1ccc(S(=O)(=O)N2CCC[C@@](C)(O)[C@@H]2C(=O)NO)cc1	1772650328	YZTJOVZZAVKUOK-PZJWPPBQSA-N	468.959	2.637	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@@H]2[C@H](C[C@@H](O)[C@@]2(O)CCNC(=N)NC)[C@@]2(O)CC=C[C@H]1C2	2356415975	DEWVZMGRCVNZMW-RVKPNQHXSA-N	478.637	2.846	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@]23OC(=O)CC=C(CO)C1=O	2356460611	CKZQLBKNEPHMLO-NJFUIDHMSA-N	479.573	2.523	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)C=C[C@@](C)(O)C1=O	2356481997	DTAVTQJLWLBHID-ONQLBFOESA-N	479.573	2.521	30	1	JFEF	
CCCCCCCCC[C@H](CC(=O)NCCN)N1CC(=O)N(O)[C@@H](Cc2ccccc2)C1=O	2356794920	IFIIOFGCEDKQMP-YADHBBJMSA-N	460.619	2.632	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95733263	FGDWBZCHFJENJN-OTPAQWSUSA-N	492.620	2.947	30	1	JFEF	
C/C=C/C=C/C(=O)[C@]12C(=O)C(C)=C(O)[C@@](C)(O)[C@H]1[C@H]1/C(=C(O)\C=C\C=C\C)C(=O)[C@]2(C)C(=O)[C@@]1(C)O	102313502	VNCFIIWODJHVEC-NEBBRQRBSA-N	496.556	2.939	30	1	JFEF	
C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCN(C)CC2)CCO4)c1	103270765	WMXPSZOEUWJJHU-VMPITWQZSA-N	468.561	2.884	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C	253916269	WJOHZNCJWYWUJD-NCNYFUKPSA-N	494.531	2.938	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@@H]2[C@@H]2C(C)(C)[C@@]12OC(=O)C(C)C	2356816898	DFHAFZIZPJQODZ-DMTQWEHCSA-N	460.567	2.593	30	1	JFEF	
C(=C\c1ccc2nc(-c3ccc(/C=C/C=N/NC4=NCCCN4)cc3)cn2c1)\C=N\NC1=NCCCN1	73315839	PNAOGXRKKNMJNZ-JXYCNBAHSA-N	494.607	2.877	30	1	JFEF	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95795876	QNIYAVTVRLOHDJ-BFLUCZKCSA-N	470.504	2.824	30	1	JFEF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H](C#N)N(C(=O)Cc4ccccn4)[C@H]3CO)cc2)cc1	95897913	GNBAQVFAMZOWDA-KYPHJKQUSA-N	454.530	2.872	30	1	JFEF	
CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)NC3=O)C[C@H]3O[C@]321	1857539527	MQKCPVKVDKVHAN-CSHPKFBUSA-N	453.535	2.636	30	1	JFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](OC(C)=O)[C@@]1(C)CC[C@@H](O1)[C@@](C)(O)CC[C@H]2OC(C)=O	2356706914	XEMHTBDOSSDMLI-CLZTWVGMSA-N	452.544	2.991	30	1	JFEF	
CC(CCC1=CCNC(N)=C1)=C(CO)C[C@@]12O[C@@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O	2356847266	OVIYQDOBMREJJU-WUFINQPMSA-N	492.572	2.868	30	1	JFEF	
Cn1c(=O)c2c(nc(N/N=C\c3cccs3)n2Cc2ccc(Br)cc2)n(C)c1=O	15987771	HXJQHCKHKPZXKV-FBHDLOMBSA-N	473.356	2.752	30	1	JFEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1	95795249	DRZNMONMJLUVJV-MZKUHISZSA-N	450.579	2.543	30	1	JFEF	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@H]2[C@](C)(O)C=CC(=O)[C@@]21C	238779980	PFQPGZDVNHHXLR-XMBYXUJPSA-N	456.535	2.923	30	1	JFEF	
CC(C)=CCC/C(C)=C\CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	299813762	WJEJAUNPLGBEGH-USMAMXGSSA-N	488.625	2.984	30	1	JFEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@@H]3O[C@]4(O)[C@H](C)[C@H](C)OC(=O)[C@]4(C)[C@@H]3C2=CO1	2356374157	PBISBEASQMKTKM-DPLIZUBFSA-N	450.915	2.724	30	1	JFEF	
CC[C@@H]1[C@H](C)C[C@H]2[C@H]3C[C@@H]4C=CC(O)=C5C(=O)N[C@@H](C5=O)[C@@H](O)CCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21	2356766047	GVTUJXRGYOLNJB-KGBNJFGBSA-N	494.632	2.986	30	1	JFEF	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)c2c(C(=O)NO)cc(OC)nc2OC)cc1	26475953	XFKRGURHEZYQDK-UHFFFAOYSA-N	473.507	2.622	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccc1F)O2	95714716	ROYAUFBBXZCIOU-IECBHUPTSA-N	469.557	2.571	30	1	JFEF	
CC[C@H](C(=O)NO)[C@H](CO)Cc1c[n+](C/C(=N\O)c2ccc(-c3ccccc3)cc2)cn1C	169339353	UCCCDVMGUDOTEK-LALNRYJDSA-O	451.547	2.541	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(COc4ccccc4F)nn3)CC(=O)[C@@]21C	169349663	ITYHWDXUQHIPAO-YSGLXJSYSA-N	455.486	2.775	30	1	JFEF	
C[C@@](CCc1ccc(OCc2nc(-c3cccc(F)c3)no2)cc1)(C(=O)NO)S(C)(=O)=O	169686446	OVZXHVZURRFWSM-OAQYLSRUSA-N	463.487	2.696	30	1	JFEF	
C[C@](CCc1ccc(OCc2nc(-c3cccc(F)c3F)no2)cc1)(C(=O)NO)S(C)(=O)=O	169686473	MGOVRVUUNKSESF-NRFANRHFSA-N	481.477	2.835	30	1	JFEF	
CN(C)CCC(=O)N1CC(C#Cc2ccc3c(=O)c(-c4ccc(NS(C)(=O)=O)cc4)coc3c2)C1	169700858	AYGTWKBRRJFXGY-UHFFFAOYSA-N	493.585	2.593	30	1	JFEF	
CN(C)[C@H]1COc2cc(F)c(C#C[C@@](C)(O)c3ccccn3)cc2-c2nc(C(N)=O)sc21	219488858	VZWASDXIWDPOPT-QMHKHESXSA-N	452.511	2.697	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)Nc1cccc(N)n1)=C\CC[C@@]1(C)O[C@@H]21	1772573983	VGXIPZDRGPNWQQ-KEONYVJPSA-N	455.511	2.681	30	1	JFEF	
CNC(=O)C[C@H]1CC[C@H](NC(=O)c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC(C)C)CC1	1772636338	BJUQGAVDBCWOMD-RUCARUNLSA-N	474.569	2.932	30	1	JFEF	
CC(C)CN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C[C@@H]2C1=O	1857774374	NDZKQOCLOIAOSO-JOCHJYFZSA-N	460.534	2.560	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CCC3=C4CC[C@]5(O)[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]32C)C1	2356542960	HEDJQUGJAAFDJP-HUMCCXGMSA-N	486.605	2.658	30	1	JFEF	
COc1ccc(O)c(-c2cc(-c3cccc(NC(=O)[C@H](O)CCC(=O)O)c3)c(C#N)c(N)n2)c1	13488188	KORUTUXJXONWPV-OAQYLSRUSA-N	462.462	2.748	30	1	JFEF	
CS(=O)(=O)/N=C(\O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1cccs1	28766672	OGOZFSKPUSFZTO-JVEFHSRSSA-N	471.597	2.643	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CCN(C)C[C@H]3C(=O)NO)cc2)c2ccccc2n1	38382722	UJCQVXJYOKSWGB-WZONZLPQSA-N	483.590	2.969	30	1	JFEF	
C=C1[C@H](OC(=O)/C=C(\C)CC)[C@H](O)[C@@H]([C@@]2(C)CO2)[C@@H]2[C@@H]([C@H](C)OC(C)=O)[C@@H](OC(C)=O)C[C@@H]12	95589801	QDBZIKDKBOCSPO-QFKYJAFMSA-N	464.555	2.726	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2	95709026	GLLAPJCJHMCGHM-MZLICYQSSA-N	478.593	2.549	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCS(=O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1	148457365	WFKMYKMRKJBXKM-UHFFFAOYSA-N	479.993	2.941	30	1	JFEF	
N#CC1(NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1	1772607696	DOXKMYDRNUUBCX-SFHVURJKSA-N	452.877	2.573	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CCCC(C)=CC[C@H](OC(C)=O)[C@@](C)(O)[C@@H]2O	2356581056	IQBWQYJKNHZZBD-DTRVVKHVSA-N	450.528	2.526	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@H](OC(C)=O)CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356632610	DWTWFYBPORZJHJ-OLXOCNEFSA-N	464.511	2.559	30	1	JFEF	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)O/C=C/[C@@](C)(O)C(=O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O	38944582	OLBHIGPILGBPMF-WWEGCXEZSA-N	495.572	2.849	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2ncc(C#Cc3cccnc3)cc2C1=O	95708502	LCFZWTHLHXGWJN-YZIHRLCOSA-N	485.588	2.624	30	1	JFEF	
[C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CNC(=NS(C)(=O)=O)NC3)cc2C2=CCCCC2)[nH]1	96167614	ITQTVNPUJBPYOE-UHFFFAOYSA-N	466.567	2.935	30	1	JFEF	
CS(=O)(=O)c1cc(-c2cc(F)c(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)ccc1C#N	219310173	APWWFYPMQQAZJM-OLWVPUELSA-N	484.528	2.598	30	1	JFEF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)[C@@H](C)O)cc1	586936221	HXDRDPFCNGSWBE-QGHHPUGFSA-N	454.430	2.862	30	1	JFEF	
C[C@@]1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)NC(=O)N(CC(=O)O)C1=O	587883543	NQZWDCZGLSYYEQ-QHCPKHFHSA-N	488.327	2.555	30	1	JFEF	
CSC[C@@H](/N=C(\C)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O)C(=O)O	621430943	RXGPATJXJVJWPV-JGRKHSTJSA-N	461.492	2.815	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCCC[C@@H]31)O[C@H]2CCCNC(=N)N	2356734706	LRQNLTUPZIEXNF-SYGVWVMZSA-N	499.564	2.948	30	1	JFEF	
N#Cc1nnc2c(C(=O)Nc3sc4c(c3C(N)=O)CCCC4)c(Nc3ccccc3)nn2c1N	49784342	WSUBAZAZMNXNSM-UHFFFAOYSA-N	473.522	2.613	30	1	JFEF	
C=CCCCCOc1cc2c(c(OCCCCC=C)c1OC)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O	84618519	CDYMURUFLWTMCC-USPOFWQJSA-N	492.565	2.858	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95699940	WQMPEIVAODBJSG-IPJJNNNSSA-N	479.643	2.514	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95701669	FOFCISWRSWWZTB-KHCICDEESA-N	488.650	2.865	30	1	JFEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCN(C)CC2)cc1NS(=O)(=O)c1ccc(F)cc1F	169697488	HMJYHQSFDDWCFT-UHFFFAOYSA-N	498.559	2.719	30	1	JFEF	
COC(=O)[C@@H](C#N)/C(=N/c1ccc2oc(C)cc2c1)N[C@@H]1CCCCN(CC(=O)N2CCCC2)C1=O	169728454	OCSBLCNXYUFLSM-LEWJYISDSA-N	493.564	2.677	30	1	JFEF	
CC(=O)O[C@@H]1O[C@H](OC(C)=O)C=C1[C@@H]1C[C@@H]2O[C@]2(CC[C@@H]2C(C)(C)CCC[C@]2(C)O)C(=O)O1	2356483823	ZBQUIDQAXZXDFS-QEXTUUOHSA-N	466.527	2.532	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@@H]2O[C@]23[C@]1(C)CC[C@@H]1[C@]2(C)CCC(=O)C(C)(C)[C@@H]2C[C@H](OC(C)=O)[C@@]13C	2356679578	CDTMPWYDQKWYFT-GEHWWCLMSA-N	476.566	2.992	30	1	JFEF	
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccco3)nc2)C(=O)O)CCCC1	13859916	KWXAIWHFBXJUMG-MJGOQNOKSA-N	459.568	2.837	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95703104	NEMQSWXUYXTHDP-JKSBSHDWSA-N	450.539	2.709	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2	95715289	MUPJZISYOSPTRD-OTNCWRBYSA-N	498.668	2.644	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95874523	CKCTYAWHDSXKPY-VJGNERBWSA-N	452.558	2.941	30	1	JFEF	
C=C1[C@@H](O)[C@@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@@H]2O1	96937428	QMGXMNOTQRBWAE-WOPKHISJSA-N	482.614	2.519	30	1	JFEF	
C[C@@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCN=C(N)N)C[C@]1(c1cccc(O)c1)C2	100918823	CANLYCCFEOWQDM-KDKQAMIGSA-N	463.626	2.525	30	1	JFEF	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](C)[C@H](O)[C@@H](C)C/C=C\[C@H]3[C@@H]1O	169292075	OZDYYVVFUQMENY-WWZVKPRXSA-N	465.590	2.958	30	1	JFEF	
COC(=O)c1cccc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)n1	204942072	VMGPDSQLAOHVMH-UHFFFAOYSA-N	477.500	2.956	30	1	JFEF	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)S[C@@H]1CCOC1=O	299841533	OJRPWVDDBGJONP-VWFCPXJRSA-N	496.572	2.858	30	1	JFEF	investigational
CC1(C)OB(c2cccc(N3CCOCC3)c2[C@@H]2NCCc3nc4ccccn4c32)OC1(C)C	962987469	WPABDOIFIZSHQX-QHCPKHFHSA-N	460.387	2.705	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2cnc3cc(C#N)cnc32)cc1Nc1cnn(C(F)F)c1	1772631453	HBYZIUOGLDUDFZ-QGZVFWFLSA-N	499.457	2.861	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)C=CC=CC=CC=CC=C[C@H]2O[C@H]3C[C@@H](C)O[C@H]3[C@H]2O)C(=O)N1C	2356644137	UIINQEVAMDOHAP-YZWCBREISA-N	455.551	2.951	30	1	JFEF	
C[S@](=O)C[C@H](N[C@@H](c1ccc(Br)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1	14971112	WKOXXQWORKCMDZ-MGYFDLHMSA-N	452.296	2.562	30	1	JFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](OC(C)=O)[C@@]1(C)CC[C@@H](O1)[C@](C)(O)CC[C@@H]2OC(C)=O	2356706920	XEMHTBDOSSDMLI-LRWSKOHJSA-N	452.544	2.991	30	1	JFEF	
O=C(NO)[C@H]1Cc2cc(O)c(O)cc2CN1S(=O)(=O)c1ccc(OCCCc2ccccc2)cc1	13472393	FLXHATWWZLYZFU-JOCHJYFZSA-N	498.557	2.730	30	1	JFEF	
CCc1nccc(-c2ccc(C(=O)N3CCN(C4COC4)CC3)c(F)c2)c1C#Cc1ccc(N)nc1	68247143	WUFBGKKFGIZAEJ-UHFFFAOYSA-N	485.563	2.984	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@H](C)CC	82165262	BSPWDGKVOQRRBJ-WNOPAQSVSA-N	484.641	2.896	30	1	JFEF	
CC(C)=CCC/C(C)=C/CO/N=C1\[C@@H]2CCn3c(=O)n(-c4ccccc4)c(=O)n3[C@H]2[C@H](O)[C@H]2O[C@H]12	102737317	IKPSXQPBDQOQOR-QFJMNLGLSA-N	480.565	2.569	30	1	JFEF	
Cc1ccc(Cc2noc(COc3ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc3)n2)cc1	169686534	WNKRWDLEFPHWSH-QHCPKHFHSA-N	473.551	2.789	30	1	JFEF	
CO[C@@H]1[C@H](C)O[C@H](OC[C@@]23C[C@H]4[C@H](CC[C@H]4C)[C@@]4(C#N)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)[C@@H](O)[C@H]1O	253848518	AFOUVXGKYMQQDN-MZUSZOCPSA-N	489.609	2.734	30	1	JFEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cccc(OCc4ccccc4)c3[nH]2)cc1	586940345	NDJPBVDKMWWVPK-UHFFFAOYSA-N	475.530	2.608	30	1	JFEF	
C=C[C@@](C)(CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356461225	YMTHEQVUAPPTJS-HKCPSKAOSA-N	470.647	2.521	30	1	JFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)CC(C)C)CC=C(C)C[C@@H](OC(=O)C(=CCO)CO)[C@@H]12	2356512772	DEVZZDUZMNEGED-YYTDSSBASA-N	462.539	2.551	30	1	JFEF	
COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1ccnn1	13475674	LOTPDBQLRIRHPY-UHFFFAOYSA-N	499.535	2.535	30	1	JFEF	
CC(=O)OCC(=O)N(Cc1ccccc1F)[C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1	28815949	PKZOAUPLJYVZRF-QFIPXVFZSA-N	475.524	2.954	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O	95714852	AGTKYMGAJCQBPX-RNHFSVANSA-N	496.629	2.723	30	1	JFEF	
O=C(Cc1ccncc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1	95873791	QJCCUDVLOVAXDW-ZRRKCSAHSA-N	473.617	2.732	30	1	JFEF	
CCOC(=O)C1=c2/c(=C\c3ccccc3OC)c(N)c(C#N)n2C(=O)[C@@H](c2ccccc2OC)S1	100454690	RWTDXWZVLSTIIP-LQFJEPQRSA-N	489.553	2.588	30	1	JFEF	
CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(=O)C(F)F)C[C@]1(C)N	101892335	MAGRGEXJMZGGAM-BAAUMNHKSA-N	480.443	2.551	30	1	JFEF	
C=C(C)C1=C[C@@]23O[C@@]4(C(=O)C=C(OC)C(=O)[C@H]14)[C@H]2Oc1c2c(cc(O)c1C3=O)OC(C)(C)C=C2	104380706	NDLOJOBMSNOREU-QMCNGJBUSA-N	462.454	2.842	30	1	JFEF	endogenous,in-man
COC(C)(C)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)c(N)nc32)cc1NC(C)C	1772604023	YXCYIMXLCCOFQG-QGZVFWFLSA-N	454.510	2.583	30	1	JFEF	
C=C1[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@@]12C	2356654144	OXTAPHAXPXBFQM-QWRAVHCMSA-N	478.582	2.689	30	1	JFEF	
C#CCNC(=O)OCCOCCOCCOCC[P@](=O)(OCC)Oc1ccc([N+](=O)[O-])cc1	73240682	AXTIQNVRQFGTLH-XIFFEERXSA-N	488.430	2.612	30	1	JFEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cccnc21	587764738	BCSCCNCNJPIEBG-IYSALDKVSA-N	486.341	2.920	30	1	JFEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cccnc21	587770491	QQJFCHXWCCJVNA-SVMFYKDGSA-N	486.341	2.920	30	1	JFEF	
CC1=CC(=O)CC(C)(C)[C@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963663408	AIVBTAQSZSRQSO-VMODYCNZSA-N	462.546	2.941	30	1	JFEF	
NN/C(=N/S(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)s1)Nc1ccc(Cl)cc1	5579356	VGBCLWYMUPDWJC-UHFFFAOYSA-N	470.985	2.854	30	1	JFEF	
COc1ccc(OC[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCC/C(O)=N/S(C)(=O)=O)cc1	28767792	OXRTVPLKONPNJY-MYEJNVISSA-N	495.594	2.590	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccnc1)O2	95726973	ZMYNMXGYGZPFNF-REHUZNOOSA-N	450.583	2.980	30	1	JFEF	
Cc1cc(Cl)ccc1NC(=O)[C@H]1C(=O)N(c2ccc(Cl)cc2C)C(=O)/C1=N\NC(N)=S	102963111	MBJQXDBYLCCINT-CRAHXNDLSA-N	478.361	2.928	30	1	JFEF	
O=C1Nc2c(Br)cccc2/C1=C1/Nc2ccccc2/C1=N/OCCN1CCNCC1	1772615633	PIQGKECRXCSKSI-FMZYQZKFSA-N	468.355	2.864	30	1	JFEF	
CN1CCO[C@@H](CNc2cc(NC(=O)N3CCCc4cc(C(F)F)c(C=O)nc43)ncc2C#N)C1	1772624838	WXHUVNMFRYCSGQ-INIZCTEOSA-N	485.495	2.826	30	1	JFEF	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@H]5O[C@H]5C(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	1857647691	ZTIAIZCUUGPRQU-NLBPYXPHSA-N	486.605	2.564	30	1	JFEF	
C=C1[C@H]2CC[C@]3(C)[C@H](C4=CCO[C@@H]4O)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H](CC(=O)OC)[C@]21C	2356409943	XMAZMYGVVZXATK-DMGLXYSOSA-N	488.577	2.872	30	1	JFEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@H](C(=O)[C@H](C)[C@@H](C)O)[C@H]3C2=CO1	2356489174	MEPQPODJTXSHEP-OVTJNSDWSA-N	450.915	2.567	30	1	JFEF	
N#C[C@@]1(c2ccc(-c3c(F)cc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)[C@H]2COC[C@H]21	100082926	UOCSTHZBOKULQL-ZDPRRSKRSA-N	464.432	2.681	30	1	JFEF	
C[C@@H](O)CNC(=O)c1ccc2c(c1)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]1C2	1772656154	FXPUOVYKSNOTFJ-ZMZPIMSZSA-N	474.464	2.750	30	1	JFEF	
COc1ncc(-c2cc(OCCCCN=c3ncc(C(=O)NO)c[nH]3)c3ncnc(C)c3c2)cc1F	1857573152	UIKJHSLORQNEGS-UHFFFAOYSA-N	493.499	2.750	30	1	JFEF	
C/C=C(/C)C(=O)O[C@@H]1C(C)=C[C@@]23O[C@@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@H]1OC)C2(C)C	1857743113	BIIDYFNATFTPQL-WGFBBWPKSA-N	462.583	2.586	30	1	JFEF	
CC[C@H](C)[C@H](O)[C@H](C)C(=O)O[C@@H]1CC(CC(=O)[C@H]2[C@@H](O)CCC[C@H]2C)=C(C)C(=O)[C@@]1(C)O	2356426440	YRAPWMYACXYABW-WNNSRGAZSA-N	452.588	2.738	30	1	JFEF	
COC(=O)[C@H](CC(C)C)NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	2356497834	AHSHWMDROLHSNL-HWRSSNJWSA-N	471.506	2.746	30	1	JFEF	
COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@H]4[C@@]3(C)[C@H]([C@@H](O)C[C@@]4(C)C(=O)[C@]3(C)COC(=O)C3)[C@@]2(C)C1=O	2356616531	WUVUURQZYVDCHV-CTWZIBCQSA-N	488.577	2.609	30	1	JFEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](OC(C)=O)[C@@](C)(O)C[C@H]2C=C(C(=O)O2)[C@H](OC(C)=O)C1	2356829710	JBICDDZRZXQOIJ-ZMSNCZRUSA-N	490.505	2.734	30	1	JFEF	
CCOC(=O)[C@H](N[P@](=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO)Oc1ccc(C)cc1)C(C)C	64348955	OPGSNPNRUGLOHW-BNPMPNMFSA-N	488.474	2.701	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95700449	KEFPQPAHFPIWDP-WOVHNISZSA-N	498.583	2.869	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95716818	QGCSULGXLRXSEW-YOSAUDMPSA-N	499.633	2.774	30	1	JFEF	
C=CC[C@H](C)[C@@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961950041	KRSKAEPIOLXGIT-NWZNUPJPSA-N	463.578	2.806	30	1	JFEF	
CC(C)C[C@H](NC(=O)NCc1cn(Cc2cccc(OCc3ccccc3)c2)nn1)C(=O)NO	1857633634	HWJCWGXHJDEXFW-QFIPXVFZSA-N	466.542	2.625	30	1	JFEF	
CO[C@]1(c2cn(O)c(=O)c(C(=O)[C@H]3[C@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)CC[C@H](O)[C@H]2O[C@H]21	2356693944	RJLLKGPGZLQILJ-XOFVVUGBSA-N	459.539	2.612	30	1	JFEF	
CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@]3(C)C(=O)C2=CN1CCS(=O)(=O)O	2356703487	FUTLPDQMZDWGOT-QHCPKHFHSA-N	461.536	2.804	30	1	JFEF	
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC#Cc1ccncc1	26671113	UMJYKEWBYJOMFK-PKTZIBPZSA-N	476.577	2.676	30	1	JFEF	
O=C(CCCCCCC(=O)Nc1cccc(-c2cn(-c3cc(CO)cc(CO)c3)nn2)c1)NO	49067065	DAFYMIICLGKZQP-UHFFFAOYSA-N	467.526	2.703	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1CC(C)C	82165777	WKCOGVVLDUGWBF-XZOQPEGZSA-N	470.614	2.587	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(F)cc1)O2	95708342	UMRAQKUNEBUMBT-XLNZFTOWSA-N	469.557	2.571	30	1	JFEF	
CN1C(=O)Cc2ccc(-c3cc(F)c(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3F)cc21	219294189	JXOWBXXJEMLQAI-DAKPEJIASA-N	450.489	2.842	30	1	JFEF	
C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@@]5(O)[C@H]67)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1	255271334	UGFXGERAVXLFDK-SVDSFGCVSA-N	493.600	2.995	30	1	JFEF	
CC1=CC2=C([C@@H]3N[C@H](C)Cc4cc(Br)c(F)cc43)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	587837362	GCQLDZCEDGGNHU-XMVKDJLLSA-N	450.304	2.973	30	1	JFEF	
C=CC(C)(C)[C@]12Nc3cc4c(cc3[C@]1(O)C[C@@]1(NC(=O)[C@@H]3CCCN3C1=O)O2)C=CC(C)(C)O4	2356324606	KQSNCKYUOHBTBD-MZNDLHKKSA-N	465.550	2.630	30	1	JFEF	
Cc1ccccc1COC[C@@H](C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1	13492539	UNIQZRBPHOJHAG-PKTZIBPZSA-N	456.587	2.901	30	1	JFEF	
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSc1cccs1)C(=O)NO	27082271	ZCJSXQVUNXJVQQ-SQNIBIBYSA-N	463.625	2.837	30	1	JFEF	
COCC(=O)NCC#Cc1ccc2ncnc(Nc3ccc(OC4CCNCC4)c(C)c3)c2c1	28706306	CMZBLRKWGWFDGA-UHFFFAOYSA-N	459.550	2.927	30	1	JFEF	
C[C@@H](Cc1ccc(Oc2ccc(C#N)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(C)c12	40619944	LOYYWJCGWRPBFN-PXNSSMCTSA-N	473.533	2.886	30	1	JFEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4cccc(O)c4)ccc3OC)CC(=O)NC1=O)C2	96173649	KPEUKZXMJJUYEY-MUUNZHRXSA-N	497.507	2.512	30	1	JFEF	
Cc1cc2c(cc1C)[n+]([O-])c1cc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)c(C#N)cc1[n+]2[O-]	100901744	FQEUYXJEMXDAAM-UHFFFAOYSA-N	470.489	2.983	30	1	JFEF	
CC1(C)C(=O)CC[C@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@]1(C)C(=O)C[C@H]([C@]2(C)CCC(=O)O2)[C@@]1(C)[C@@H](O)C3=O	474610032	ZHZRHASCKKRCIY-SNLAREEVSA-N	472.578	2.700	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(Br)cc2n1[C@@H](O)CNC2=O	587890624	PLHZOYPYTDBZRR-KRWDZBQOSA-N	471.138	2.502	30	1	JFEF	
CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)(O)O[C@H](C)[C@H](N)C(=O)O	49710711	JWECPZKJJBLTTR-NUJGCVRESA-N	455.485	2.745	30	1	JFEF	
N#Cc1c(N)c2c(c(N)c1C#N)[C@]1(N[C@@H](C(=O)O)Cc3c1cnc1ccccc31)c1ccccc1C2=O	963226290	KZMZRHSGJOCRCL-PIKZIKFNSA-N	486.491	2.578	30	1	JFEF	
CCCN(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95713229	FYOWNUKOSHLQQA-NMMYMHLASA-N	471.623	2.592	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95716143	PVURBDJDYXEZPC-JXALWOEJSA-N	486.638	2.529	30	1	JFEF	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118933323	RWPMKFVXMVWXCI-OSNGSNEUSA-N	454.510	2.639	30	1	JFEF	
COc1cc(NS(=O)(=O)c2ccc(N=Cc3c(C)[nH]n(-c4ccccc4)c3=O)cc2)nc(OC)n1	1779584245	ITWFUNQPODYFTJ-UHFFFAOYSA-N	494.533	2.833	30	1	JFEF	
C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)CO[C@@H]4CCC(=O)N4)[C@@H]2[C@H](O)C[C@H]1C3	2356640243	UDIMVRVKHIXRQH-QSRGVNFSSA-N	459.583	2.900	30	1	JFEF	
CCN1/C(=C2\C=C(Br)C=C(OC)C2=O)Nc2cc(S(=O)(=O)N(C)C)ccc21	104012344	NLNLTJYGODZPTD-QGOAFFKASA-N	454.346	2.792	30	3	JFEF	
N#CCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82209694	NOOACSIQFYFNCP-FCHUYYIVSA-N	470.570	2.509	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2	95708993	IDAFVMWGMKMZNI-DNRQZRRGSA-N	492.620	2.795	30	1	JFEF	
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2CCCCC2)CC1	103242368	WXMASBJALYNWOI-AEFFLSMTSA-N	463.987	2.836	30	1	JFEF	
CC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3	1857750982	ORVOZCGAFYHUQP-VBJKHNKKSA-N	462.594	2.537	30	1	JFEF	
C=C(C)C1=C(C(=O)N(C)C)C(=O)C(=NC2=C(N[C@@H](CC)c3cc(C(C)C)co3)N[S@](=O)N2)C=C1	2356422354	MGXBSVIGOHBEJN-INDDNBPWSA-N	485.610	2.883	30	1	JFEF	
C=C(CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CO	2356589120	ASXJPYBLHOPGBL-FZKKKEOBSA-N	480.686	2.634	30	1	JFEF	
C=C1[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]12C	2356654142	OXTAPHAXPXBFQM-FVSIVHATSA-N	478.582	2.689	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95701630	RJABHPJHMCUOMX-PWHSHALESA-N	476.639	2.721	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)C1CC1	95703114	RFBFKJWIMZCTJL-GGUMNFRJSA-N	497.617	2.862	30	1	JFEF	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95795874	QNIYAVTVRLOHDJ-GNKBHMEESA-N	470.504	2.824	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95874527	CKCTYAWHDSXKPY-KWXIBIRDSA-N	452.558	2.941	30	1	JFEF	
C=C(CC[C@@H](C)[C@H]1[C@@H](O)[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO	137562268	RFMGKGFJXNLBSR-DXUOMTDUSA-N	480.686	2.634	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CCC3=C4CC[C@@]5(O)[C@@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	255214708	HEDJQUGJAAFDJP-DRABWAQDSA-N	486.605	2.658	30	1	JFEF	
N#CCc1ccc([C@]2(c3ccccc3F)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)s1	963215516	AYAZVVXNCPIPPV-AXHZCLLHSA-N	461.522	2.726	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](C)CCC[C@@](C)(O)[C@@H]3CC[C@](C)(OC(C)=O)[C@@H](C[C@H]12)O3	2356688555	DTSWFOFFGOCDHK-NVWXGAEQSA-N	452.544	2.846	30	1	JFEF	
CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356710127	MAPFPOBNGDJZDM-DHOAVMNKSA-N	460.571	2.843	30	1	JFEF	
C#CCN(Cc1ccc2[nH]c(C)cc(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	13824140	INBORXMYWZAOQY-QFIPXVFZSA-N	475.501	2.524	30	1	JFEF	
Cn1nc(-c2cccc(Cl)c2Cl)cc1C1CCN(C(=O)NCCCN=C(N)N)CC1	28136612	WDVMLQITVUORKB-UHFFFAOYSA-N	452.390	2.946	30	1	JFEF	
CC(C)N(Cc1cn(Cc2cccc(C#N)c2)nn1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	64417230	WCXKDXIRYAWKNP-RUZDIDTESA-N	492.534	2.866	30	1	JFEF	
CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(Nc2ccccc2)n1	82084452	XKZWGWHXIUQPND-SFHVURJKSA-N	460.581	2.769	30	1	JFEF	
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)NCCC#N)OCC	82197585	CJDCUNMGNCMQMF-NHCUHLMSSA-N	479.514	2.901	30	1	JFEF	
CC(C)C(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	253710421	WGSSDMQNVURZHO-RJHOVDILSA-N	466.521	2.805	30	1	JFEF	
COc1cc(/C=C/C(=O)c2ccc(C)cc2)ccc1Oc1nc2c(c(=O)n(C)c(=O)n2C)n1C	299864679	RUQFLVCHTXWMSS-XYOKQWHBSA-N	460.490	2.976	30	1	JFEF	
C=C[C@]1(C)CCC2=C(C(=O)[C@H](O)[C@H]3[C@@]24C[C@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C)[C@H]1O	2356335375	YVANLSBUDIGWKW-KNYQECNDSA-N	460.567	2.737	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O	2356539321	KFNWMXLJLRPJCL-LVJOOOLJSA-N	472.578	2.903	30	1	JFEF	
C#CCN(Cc1ccc2[nH]c(CN)nc(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1	13746465	FULQTNPMXWQYOY-UHFFFAOYSA-N	496.527	2.860	30	1	JFEF	
COc1ccc(Oc2nc(C(=O)NCc3ccc(S(C)(=O)=O)cc3)cc(N)c2C#N)cc1	38151266	KSOFLDHKAGJBFC-UHFFFAOYSA-N	452.492	2.670	30	1	JFEF	
C=CCN1c2ccccc2[C@@]23CCC(=O)N(CCCOC(C)C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13	66129321	QWHURDFEOLMYIH-WNCULLNHSA-N	495.576	2.749	30	1	JFEF	
Cn1cc2c(nc(NC(=O)NC3CCN(Cc4ccc(C#N)cc4)CC3)n3nc(-c4ccco4)nc23)n1	84689267	WLJHLZNFHMEDTP-UHFFFAOYSA-N	496.535	2.929	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)CC1CCOCC1	95710165	HTUSBOZARLPSMZ-UMEGOILYSA-N	490.666	2.575	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccccc5)CC(=O)N4[C@H]3CO)cc2)c1	95798138	ZGGILOYIPIIWPO-HRHHFINDSA-N	480.564	2.835	30	1	JFEF	
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	103293796	ZFIURKZEANVFML-RVWQQJOKSA-N	472.534	2.929	30	1	JFEF	
CCC[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O	220204644	KMAOEZXABAUJEV-PMACEKPBSA-N	459.502	2.593	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)O[C@H]2CCCOC2)CC1	222100638	CNRGLZBBGDRZTM-SFHVURJKSA-N	470.505	2.885	30	1	JFEF	
CCCCCC#Cc1cn(CCC(COC(C)=O)COC(C)=O)c(=O)n(C(=O)c2ccccc2)c1=O	653687997	KLSIRCIZKPESQX-UHFFFAOYSA-N	496.560	2.763	30	1	JFEF	
CO[P@](C)(=O)N1CC[C@@H](N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)C1	1857560610	ZABJXVCFZXHWQG-RNOVWYRCSA-N	477.231	2.597	30	1	JFEF	
C=C1CC[C@H](O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1	2356531158	QOZMHBZFSYXICY-AOWOCSRUSA-N	476.566	2.630	30	1	JFEF	
COc1ccc(S(=O)(=O)N(Cc2ccc(Br)nc2)[C@@H](C(=O)NO)C(C)C)cc1	28865168	SFWRCXWXHAIKBP-QGZVFWFLSA-N	472.361	2.574	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95712638	KTEWFLPIJRQSKB-ROKPMTFOSA-N	499.633	2.630	30	1	JFEF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@@H](C)C(=O)[C@H](CO)C/C=C/[C@H]3[C@@H]2O[C@]12C	101709977	GLCQILWZXNNVNR-BYKFQKNWSA-N	481.589	2.603	30	1	JFEF	
C[C@]12C[C@H]([C@]3(O)CC[C@H]4[C@@H]5C[C@H]6O[C@]67C[C@H]6O[C@H]6C(=O)[C@]7(C)[C@H]5CC[C@@]43C)[C@@H](C1)OC(=O)[C@]2(C)O	118921506	MBNGHAVGCHJKQH-OFKULWMFSA-N	486.605	2.541	30	1	JFEF	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@@H]6[C@H]4CC[C@@]32C)C1	255284297	YFJCAQFGTTUCHB-MMFVGFDNSA-N	456.579	2.963	30	1	JFEF	
N#Cc1nc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)[nH]c2nc1C#N	587172950	OHRZOQOUWHDECH-CYBMUJFWSA-N	483.511	2.870	30	1	JFEF	
COC(=O)[C@H]1[C@@H]2O[C@@]23[C@@H]2CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@@H]1c1ccc(=O)oc1	2356697868	UMGJKZRLZZGINX-JPEAIXBISA-N	458.551	2.772	30	1	JFEF	
CC1(C)[C@@H](O)CC[C@@]2(C)C3=C([C@H](O)C[C@H]12)[C@@]1(C)C(=O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)C(=O)C3=O	2356728434	JLZBFBIKPBNFQN-UFIDGPLJSA-N	472.578	2.700	30	1	JFEF	
COc1ccccc1C1CCN(c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)CC1	49047406	DPDYQDPIBOABCX-UHFFFAOYSA-N	474.579	2.908	30	1	JFEF	
C=CCO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1	49068614	ZFQJGLNBFLQEJP-OPEKNORGSA-N	481.488	2.538	30	1	JFEF	
COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cc(OC)ccc3OC)C2)c1	82213984	VNNJRNGDZVQICC-IFMALSPDSA-N	467.522	2.542	30	1	JFEF	
C[C@]1(c2cc(C#N)c(S)nc2-c2ccccc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963198830	AXCIWEVXKCUZJD-MHPIHPPYSA-N	470.558	2.653	30	1	JFEF	
CN(C)C(=O)c1cccc(-c2ccc3nc([C@H](C#N)C(=O)NCC(=O)NC4CC4)sc3c2)c1	1857599023	ZOVKZXYGCYCJCC-GOSISDBHSA-N	461.547	2.667	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)[C@H](O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]12C	2356585605	VONSLYSEUXFYLE-HYXBSNOUSA-N	486.605	2.563	30	1	JFEF	
CCN1C(=O)c2c(nc(OC)n2Cc2ccc(O)c(C#N)c2)N2C[C@@H](Cc3ccccc3)N=C12	28264812	NMNLLKYIXYCGII-LJQANCHMSA-N	456.506	2.780	30	1	JFEF	
COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)c2ccccc2)cc1	72171956	VRCISKXGOJIFET-QHCPKHFHSA-N	475.501	2.785	30	1	JFEF	
O=C(Nc1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	95866375	VVQLWWMGDRPEQA-MZKUHISZSA-N	452.514	2.684	30	1	JFEF	
CCOC(=O)[C@@]1(c2cc(B3OC(C)(C)C(C)(C)O3)ccc2F)NCCc2ccc(C(=O)N(C)C)cc21	962929203	HIDFCMWJFGBUMZ-HHHXNRCGSA-N	496.388	2.779	30	1	JFEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)c3ccc4ccccc4c3)S(=O)(=O)[C@H]12	3916901	IDLCVXBOHGAZFT-ZEYPLWLESA-N	471.531	2.824	30	1	JFEF	
COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCN1CCN(CCCO)CC1	49068227	LKJWRWGSGQGEJA-MXAYSNPKSA-N	493.560	2.677	30	1	JFEF	
CS(=O)(=O)/N=C(\O)c1c(-c2ccc[nH]c2=O)c2cc(Cl)ccc2n1Cc1ccnc(N)c1	73221711	VEUORGQIRRXNMS-UHFFFAOYSA-N	471.926	2.940	30	1	JFEF	
CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(=O)C(F)F)C[C@@]1(C)CN	102152792	CJEFXOZVYQBOKT-PLIDZJGOSA-N	494.470	2.799	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)c(OC)c2)c1C#Cc1ccc(N)nc1	167377744	YSQGOGPDEDVEFK-FQEVSTJZSA-N	470.577	2.868	30	1	JFEF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cccc(C#N)c4[nH]3)cccc12	586934350	GITKWNVEQDOIFA-GOSISDBHSA-N	462.535	2.549	30	1	JFEF	
C[C@@H](Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O)C(F)(F)F	1772640872	FIJMRXAGNALUJF-BDJLRTHQSA-N	479.438	2.889	30	1	JFEF	
CN(C)/C=N/S(=O)(=O)c1nn2c(C=O)c(-c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)nc2s1	5544039	ULLRDSBDZSEJER-VXLYETTFSA-N	474.480	2.717	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)C[C@@]2(C(=O)NO)CCCN(C(=O)c3ccc(C)cc3)C2)cc1	28951497	LEMMSOIQHPOJRA-RUZDIDTESA-N	484.574	2.599	30	1	JFEF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198832	LALZJBZHINAEER-FSSWDIPSSA-N	470.570	2.604	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(OC)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95702794	UIVFTWDDRSITEY-IECBHUPTSA-N	479.577	2.579	30	1	JFEF	
CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@@]54[C@]3(C)[C@H](O)C[C@H]12	100003239	MGQUMSFBIYXTTE-NVBWXWROSA-N	460.567	2.977	30	1	JFEF	biogenic,in-vitro
CN1CCN(C2=C(NC(=O)c3ccc(Br)cc3)C(=O)c3ccccc3C2=O)CC1	169304020	NMKZMUZZPFXBLE-UHFFFAOYSA-N	454.324	2.717	30	1	JFEF	
C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@](C)(O)/C=C/C(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	238770788	HJBKBQBBQXJUTM-KRGLMLJYSA-N	463.574	2.555	30	1	JFEF	
COc1ccc2ncc(F)c(CCN3CC[C@@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@@H](O)C3)c2c1	299855590	BNNMDKYHPHMEMU-RPBOFIJWSA-N	492.551	2.793	30	1	JFEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)NCc1ccc(Cl)cc1	1857652652	OWVNDFSVHOUOFH-IUXJIIGCSA-N	469.965	2.912	30	1	JFEF	
CC(=O)C[C@@H]1C[C@@H](CCCCCCCC#C[C@@H](O)COCCOC[C@@H](O)N2CCCCC2)OC1=O	28770377	CKOXMLZWMRALKB-VEYUFSJPSA-N	495.657	2.830	30	1	JFEF	
CNC(=O)N1CCN(CCCOc2ccc3c(c2)-c2[nH]nc(-c4ccc(C#N)nc4)c2C3)CC1	63298405	YGJKHDBRTOPTNK-UHFFFAOYSA-N	457.538	2.640	30	1	JFEF	
O=C(COc1ccc(/C=C/C(=O)c2c[nH]c3ccccc23)cc1)N[C@@H](Cc1cnc[nH]1)C(=O)O	66103186	XJSMTFJUPHEEIX-FNNXTJRKSA-N	458.474	2.978	30	1	JFEF	
C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(C#N)c(Cl)c2)C1	95574574	LQTMIIHZFHLYPP-CYBMUJFWSA-N	454.918	2.820	30	1	JFEF	
C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@@]21C	135635244	DBPVCDGZGLHSOK-WNCAQKELSA-N	484.589	2.771	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCN(CCOC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1	148300764	USWQPWKHMWCVRG-UHFFFAOYSA-N	488.567	2.626	30	1	JFEF	
CC(C)c1cc(C(=O)N2CCc3onc(C(=O)NCCCCCCC(=O)NO)c3C2)c(O)cc1O	169311789	MSHYQCFSRGHYAU-UHFFFAOYSA-N	488.541	2.593	30	1	JFEF	
COc1ccc(/C=N\NC(N)=S)cc1OCc1cn(CC(=O)c2ccc(Cl)cc2)nn1	1857634990	FDZMDHHHZOBOGV-AQHIEDMUSA-N	458.931	2.569	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@@H]2[C@@H]2C(C)(C)[C@@]12OC(C)=O	2356539318	KFNWMXLJLRPJCL-IQKMYYBISA-N	472.578	2.903	30	1	JFEF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNCc3ccccn3)C(=O)C[C@H]1C)C2=O	2356766111	KQFJTJOCNWZXTQ-SFDCACGMSA-N	456.882	2.918	30	1	JFEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CC[C@@H]1C(=O)OC[C@H]1OC(=O)CCCC(=O)O	64550110	HZSGEWUDGXUAQJ-UEFQMHKWSA-N	466.571	2.848	30	1	JFEF	
CC1=C2[C@H]3OC(=O)[C@@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O	82051215	BGOHVVIRUWNBHL-RZBPVFHSSA-N	464.562	2.946	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95701244	OQWDBNXEUOLQNP-DNVFCKCGSA-N	476.639	2.865	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95732041	RTCSRSPLRRSOHD-ROKPMTFOSA-N	484.618	2.723	30	1	JFEF	
CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)c1ccc(C2=NOC(=O)C2)o1	102812349	LAOJXPPOVGDZFM-UHFFFAOYSA-N	459.388	2.876	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32C)C1	2356538416	DASIIWZHZVHTSC-PCLONRJTSA-N	484.589	2.674	30	1	JFEF	
C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@H](C)[C@H]2[C@H]1O	2356835368	KREWRPLNGIVAFU-DXXYWSOOSA-N	467.610	2.975	30	1	JFEF	
CC1=C(C)[C@H]([C@H]2O[C@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@@](O)([C@H]2CO)[C@]43C)OC1=O	2356838757	MCUYSKMKOFTKAD-HELANGFLSA-N	484.589	2.593	30	1	JFEF	
CC[C@@H](C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C)C(=O)[C@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O	84633687	VMINWDBAIDFTHZ-HOENKPIWSA-N	476.610	2.882	30	1	JFEF	
C[C@@]1(O)CCC[C@@H]2c3c(cc4oc([C@H](O)CCN=C(N)N)cc(=O)c4c3OC3CCCC3)O[C@@H]21	85594422	MBMNMNSNKLZVSL-YJFZYQOCSA-N	471.554	2.591	30	1	JFEF	biogenic,in-vitro
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2	95709794	LNJUYTBHYGPGFC-BKSPAHHJSA-N	492.620	2.795	30	1	JFEF	
C=CCn1c(Cc2csc(NC(=O)CCN3C(=O)NC(=O)[C@H]4CCCC[C@H]43)n2)n[nH]c1=S	210200088	DCMGOVOUHYFLJA-UONOGXRCSA-N	475.600	2.613	30	1	JFEF	
CC(C)=CCCC(C)=CCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@H]12	1857622897	WJEJAUNPLGBEGH-MPQYFIMQSA-N	488.625	2.984	30	1	JFEF	
CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CN(C)S1(=O)=O	53295911	UBCZMKNXPWCKQP-UHFFFAOYSA-N	454.556	2.697	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95702715	JVWBMMUGMQSWHS-DXIQSLLYSA-N	479.643	2.658	30	1	JFEF	
COc1cc2c(cc1OC)[C@H](/C(C)=N/NC(N)=S)N(S(=O)(=O)c1ccc(C)cc1)CC2	103195650	WTHCWYGVEBNHFD-BTVXTAIASA-N	462.597	2.509	30	1	JFEF	
C[C@]1(c2cccc3ccccc23)NC(=O)N(C[C@H](O)CN2CCN(c3ccccc3C#N)CC2)C1=O	1857774778	KAIYJBUQISWUCP-SKCUWOTOSA-N	483.572	2.662	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43C=O)[C@@]1(O)CC[C@H]2C1=CC(=O)OC1	2356583158	LQKIRCWMZFJFKX-JEYDOBMXSA-N	468.568	2.610	30	1	JFEF	
C=C1[C@H](O)[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@@]12C	2356808722	ZCWNEJRDYFTTHU-BSNVOPILSA-N	462.583	2.815	30	1	JFEF	
CO[C@@H]1CC2(C=C(Br)C(=O)C(Br)=C2)C2=C(N1)C(=O)c1[nH]cc3c1C2=NCC3	2356864673	VYAPRIZSGFIMNX-LLVKDONJSA-N	493.155	2.903	30	1	JFEF	
CCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3962892	PGQPSPSQMSIFKS-XGQKBEPLSA-N	463.546	2.650	30	1	JFEF	
CC(=O)N(CCCCN=C(N)N)C1CCC(N(CCc2c[nH]c3ccccc23)C(C)=O)CC1	13535287	HIPKOCIWMSCDNI-UHFFFAOYSA-N	454.619	2.772	30	1	JFEF	
C=CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s1)c1ccc2nc(C)[nH]c(=O)c2c1	13822821	MMOPONOEYXTMEY-SFHVURJKSA-N	484.534	2.533	30	1	JFEF	
CC#CCn1c(N2CCC[C@H](N)C2)nc2c(C)nn(Cc3nc(C)cc4ccccc34)c(=O)c21	29045200	RWDXFOLMCJDTJZ-FQEVSTJZSA-N	455.566	2.757	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95731410	RTCSRSPLRRSOHD-JXALWOEJSA-N	484.618	2.723	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95734324	YTUJKVHLLCOJEP-DCLXLUIPSA-N	499.633	2.630	30	1	JFEF	
CC#CC(=O)O[C@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3	299822928	QSBMCKJKRHDOAT-ZFIFVKQDSA-N	480.469	2.983	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@@H](C)[C@@H]3[C@H]4CC(=O)[C@]3(CC[C@H]12)[C@]1(C4)C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](O)[C@H]21	2356606839	GUIWOOAVYAIFNX-BKSALZHUSA-N	494.584	2.800	30	1	JFEF	
CC[C@H](CC[C@@H](O)C[C@H](CCc1ccc(O)c(OCCC=O)c1)OC(C)=O)CNC(=N)NC	2356752244	UDYUVSNRKAVWEN-NRSPTQNISA-N	465.591	2.525	30	1	JFEF	
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn([C@@H](/C=C/c2ccccc2)CC#N)n1	29126851	HUUYOGBICCOZPQ-KMWGMXNCSA-N	459.554	2.953	30	1	JFEF	
N#Cc1ccc(CN(Cc2cc(-c3ccccc3Cl)on2)[C@H](CCCN=C(N)N)C(N)=O)cc1	29561551	PRFPJOJVPLHKGY-OAQYLSRUSA-N	479.972	2.776	30	1	JFEF	
C=C[C@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149171587	UMQBWGSGHPQUQI-NQYLQCIDSA-N	463.504	2.967	30	1	JFEF	
CC[C@H](C)CC(=O)O[C@@H]1OC=C(COC(=O)[C@H](OC(C)=O)C(C)C)[C@H]2C[C@H](OC(C)=O)[C@]3(CO3)[C@@H]12	238757112	GWGCPLJQSZLBJE-JEORNDINSA-N	496.553	2.674	30	1	JFEF	
CCNC[C@](O)(CCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@H](O)[C@H](C)N2)[C@H](CC=O)C1)CC(=O)O	2356663399	DPFPZXRVXHBHNL-YULYSODKSA-N	454.652	2.875	30	1	JFEF	
CCOC(=O)Cn1nc([N+](=O)[O-])c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1C	587881697	XOGUFMVBSXBHMW-UHFFFAOYSA-N	453.282	2.680	30	1	JFEF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@@H]1C(=O)NCCC#N	4152828	WARHAKAAMHXICC-TZIWHRDSSA-N	452.423	2.844	30	1	JFEF	
CC1=C(C)[C@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O	49802786	MFPJMEIBOYFMKC-GQYGZUCJSA-N	484.589	2.832	30	1	JFEF	
O=C(Cc1ccncc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC3(O)CCCC3)cc1)[C@@H]2CO	95873795	QJCCUDVLOVAXDW-FULLSBAXSA-N	473.617	2.732	30	1	JFEF	
C=CCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1	100288026	LKKPAOPXOUWRSB-JQXZYWDBSA-N	474.513	2.513	30	1	JFEF	
C#CCN1CCN(C(=O)ON2C(=O)[C@H]3CN(Cc4ccc(Cl)cc4)CCN3C2=O)c2ccccc21	1857752836	LMNPINMXCWDGOP-JOCHJYFZSA-N	493.951	2.800	30	1	JFEF	
COc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1	102526803	AVLILEZRXWCJFP-LIZUAHCZSA-N	478.545	2.773	30	3	JFEF	
COCCOCCC#CC[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O	26580331	APFJCMUPKFEDTC-JOCHJYFZSA-N	461.536	2.540	30	1	JFEF	
N#CCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	82210630	VUWPUHUSCMTHQS-XZOQPEGZSA-N	484.597	2.899	30	1	JFEF	
CN1CCC(COC(=O)N2CC[C@@H](n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)[C@H](C#N)C2)CC1	220648505	JFLXPNCMPSZGDJ-DYESRHJHSA-N	483.548	2.730	30	1	JFEF	
C=C[C@@H]1C[C@@H]2C[C@H]3[C@H]([C@@H](O)C[C@H]4C=CC(O)=C5C(=O)N[C@H](CCCNC(=O)C=CC[C@H]43)C5=O)[C@@H]2[C@@H]1C	2356794724	ICLGALWBPOJAMZ-BUHZZJCHSA-N	494.632	2.986	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95700150	SBDLUZBQAYPVPX-JQVVWYNYSA-N	479.643	2.513	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccccc1	95709162	JYSCHNUNWNBHFC-DRLORSAXSA-N	499.677	2.500	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95711171	JTZDMLRAOLJWAM-GLDPYIMESA-N	461.562	2.570	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1	95734815	HVXCQDGXUZNQFT-KHCICDEESA-N	483.584	2.695	30	1	JFEF	
C=C(C)C(=O)CC[C@@H](C)[C@@H]1CC[C@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CCC(C)=C[C@@]12C	2356800687	RDBHVMQWIPRIFR-DIGMWLHYSA-N	480.642	2.896	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95699942	WQMPEIVAODBJSG-XQBPLPMBSA-N	479.643	2.514	30	1	JFEF	
COc1cccc(S(=O)(=O)Nc2cc(C#Cc3c(C)ncnc3N3CCOCC3)cnc2C)c1	169697478	UTEIZMHXCNAPJJ-UHFFFAOYSA-N	479.562	2.534	30	1	JFEF	
CCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C	253695555	BQEJAAIPKDQEPV-UMDMVDDSSA-N	466.521	2.949	30	1	JFEF	
C[C@H](O)CNC(=O)c1ccc2c(c1)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2	1772656152	FXPUOVYKSNOTFJ-BBATYDOGSA-N	474.464	2.750	30	1	JFEF	
C[C@]12CN(c3ncccn3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12	58575413	LLQXHEKZEXNXRO-LPTDTENNSA-N	457.412	2.540	30	1	JFEF	
C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@](C2)(C(=O)C[C@@H]2C(C)(C)[C@@H](O)C[C@H](OC(C)=O)[C@@]32C)[C@@H]1OC(C)=O	95586872	VTAYJHOHGSJXDY-BSLCUUFRSA-N	476.566	2.750	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95702742	JHGJIBMKUOTULO-JQVVWYNYSA-N	458.603	2.751	30	1	JFEF	
CN(C)c1cccc(-c2cn(C)c(=O)c3cc(/C(N)=N/C4CCS(=O)(=O)CC4)sc23)c1	653692034	MOYOGONDTNZILF-UHFFFAOYSA-N	458.609	2.616	30	1	JFEF	
C[C@@]1(c2cc(C#N)c(S)nc2-c2ccccc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963198877	AXCIWEVXKCUZJD-XHNVNVPESA-N	470.558	2.653	30	1	JFEF	
CC(=O)N[C@H]1CC[C@H](NC(=O)c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC(C)C)CC1	1772577381	CMEIQWNPGCWPJH-WGSAOQKQSA-N	460.542	2.685	30	1	JFEF	
COc1cc2c(=NC3CCN(C)CC3)nc(N3CCCN(C)CC3)[nH]c2cc1C#Cc1ccccn1	1857583230	PHFJFWNEMGAEJQ-UHFFFAOYSA-N	485.636	2.503	30	1	JFEF	
COc1ncccc1C(=O)Nc1cc(C#N)ccc1N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1	1857592995	ZOGYBGGZOZDOAX-UHFFFAOYSA-N	495.536	2.864	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@H](CO)Cc3ccccc3)C(=O)[C@]12C	2356620827	GEKCRLTZFIHPJB-CBZJRKILSA-N	477.513	2.762	30	1	JFEF	
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2c(N(C)C)cccc12	13840113	SBRFLKPLBFUQNN-HNNXBMFYSA-N	472.523	2.899	30	1	JFEF	
CS(=O)(=O)c1ccc(OC2CCC2)c(C(=O)N2CCN(c3ccc(C#N)cc3F)CC2)c1	53312517	FAANYHOWOLYOBE-UHFFFAOYSA-N	457.527	2.995	30	1	JFEF	
N#Cc1cc2c(cc1N1CCN(Cc3ccc4c(c3)OCO4)CC1)[n+]([O-])c1ccc(Cl)cc1[n+]2[O-]	100896608	NYRAEDAZKAMJFS-UHFFFAOYSA-N	489.919	2.836	30	1	JFEF	
COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=C(OCC4CC4)C3=O)c2cc1OC	101135051	UXSZLPFXYMMYQZ-UHFFFAOYSA-N	459.886	2.988	30	1	JFEF	
C[C@H](Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O)[C@@H](C)F	1772603393	KLBPPKOIYGZGRH-FHSNZYRGSA-N	457.485	2.684	30	1	JFEF	
C=C1[C@H](O)[C@@H]2C=CC[C@@H](C)[C@@H](O)[C@@H](C)C=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356715692	OZDYYVVFUQMENY-LJKBNFPGSA-N	465.590	2.958	30	1	JFEF	
COc1cc(O)c2c(c1C(=O)NCc1ccc([N+](=O)[O-])cc1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C	70667234	HQOYNABISFYDHY-XMMPIXPASA-N	480.429	2.757	30	1	JFEF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@@H]2C(=O)NCCC#N)c(OC)c1OC	82192218	XOTLXKWHBZYBKN-NJNVJITKSA-N	493.560	2.942	30	1	JFEF	
COCC#Cc1ccc([C@@H]2[C@H]3CN(S(=O)(=O)c4ccccc4C)CCCCN3[C@H]2CO)cc1	95874115	MQIXLZJMWPJVMP-RMTZWNOUSA-N	468.619	2.606	30	1	JFEF	
C[C@@H]1CN(NC[C@@H](O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)C[C@@H](C)O1	473134884	JIVVUPWZBDEZRS-CHZVIHPXSA-N	457.518	2.935	30	1	JFEF	
N#Cc1nc2nc(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)[nH]c2nc1C#N	587172951	OHRZOQOUWHDECH-ZDUSSCGKSA-N	483.511	2.870	30	1	JFEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(nnc4C4CC4)C3)cc1)C2=O	1857594540	JJCAYWVTBMMQMQ-UNOMPAQXSA-N	455.474	2.527	30	1	JFEF	
C=C1CO[C@@]2(O)[C@H]3O[C@]34[C@@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@H](C)CC)CC[C@@H](C)[C@@]4(C)C[C@H]12	2356638636	MMGJJGNQFININV-DVHCZSNGSA-N	466.615	2.953	30	1	JFEF	
N#C[C@@H](c1ccncc1)N1CCN(C(=O)CNC(=O)C(c2ccccc2)c2ccccc2)CC1	13729323	IPOCEWGZFJGJBN-DEOSSOPVSA-N	453.546	2.739	30	1	JFEF	
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2ncccc2O)c2ccccc2)CC1	13833294	GRVWQHQUUBLDEM-PKTZIBPZSA-N	484.560	2.761	30	1	JFEF	
C=CCOC(=O)[C@H]1[C@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2[C@H](O)[C@H]1CO)OCO3	45320781	SSRBMVMMBSDHJP-PARPOCPVSA-N	472.490	2.574	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)C1CC1	95701673	FOFCISWRSWWZTB-IECBHUPTSA-N	488.650	2.865	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95728198	QCJKOGQIZFDQTI-IECBHUPTSA-N	496.583	2.892	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	253693101	IMVOEOHIGCNVQW-WHQGZBGXSA-N	458.551	2.898	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=CC(=O)[C@H](C)[C@@H]3C2)O[C@H](C)[C@@H](O)[C@@H]1OC(C)=O	2356407584	FODVNDDYCDJSKD-VQCLUQNCSA-N	466.571	2.948	30	1	JFEF	
COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCCO	13816734	MRHPVCRIYDAZGJ-FFUNVAGCSA-N	489.528	2.682	30	3	JFEF	
C[C@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	61927742	YWDYSYZIWIKYGX-OAQYLSRUSA-N	457.939	2.739	30	3	JFEF	
Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)Cc3ccccc3)cc2)cc1	29127835	KWWODZMHQNKZHP-QFIPXVFZSA-N	456.520	2.990	30	1	JFEF	
COc1cc(/C=N/c2c(C#N)nc(O)nc2NS(=O)(=O)c2ccc(C)cc2)cc(OC)c1	64527796	KKXFXELZUNOQEF-FSJBWODESA-N	453.480	2.931	30	1	JFEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	138570419	NUEYXLIGUBUGOA-HUAOEKKVSA-N	450.616	2.626	30	1	JFEF	
CCC[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O	220204522	KMAOEZXABAUJEV-VQTJNVASSA-N	459.502	2.593	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@]1(O)CC[C@@]2(O)[C@@H]3C[C@@H]4O[C@@]45CCCC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356541808	IJYQDIJELGDRPY-AKSFKUMYSA-N	490.637	2.867	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)[C@H](O)[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356586103	LLALJIDXOPBDFG-QSHCXLQBSA-N	462.627	2.770	30	1	JFEF	
O=C(Cc1cccc2ccccc12)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40766991	VDVUSLGSCIFUSA-FCHUYYIVSA-N	450.560	2.999	30	1	JFEF	
CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82084317	BAMMLWKFSMEBKM-GOSISDBHSA-N	490.563	2.600	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95797872	SHFJLLGNFUOVQL-QONNDPFASA-N	480.520	2.626	30	1	JFEF	
CC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CC[C@@H](CNC(=O)OC[C@@H]2C[C@]3(CO3)CC(C)(C)O2)CC1	101661628	MNUUVWZWRRVBLE-XIRQRPGTSA-N	466.575	2.622	30	1	JFEF	
N#Cc1cccc(N2CC[C@H](S(=O)(=O)c3ccc(N4CCN5CCC[C@H]5C4)cc3Cl)C2)n1	168510074	OSCWGXCDTRPZGU-PMACEKPBSA-N	472.014	2.944	30	1	JFEF	
CC(C)C(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	253710415	WGSSDMQNVURZHO-GOCWOMIUSA-N	466.521	2.805	30	1	JFEF	
C[C@H](C(=O)O)N1C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1=O	587884831	SKVUFDHTVDIVOW-GFCCVEGCSA-N	459.285	2.773	30	1	JFEF	
C[C@@]1(c2cc(-c3cn(-c4ccc(C#N)cn4)nn3)ccc2F)C[S@]2(=O)=NCCCCN2C(=N)N1	653784795	HMXDSFCDXRAART-RIPCNWKXSA-N	479.545	2.572	30	1	JFEF	
Cc1ccoc1C(=O)Nc1cccc(C#Cc2cc(C(=O)N=[S@](C)(=O)CCCO)cnc2N)c1	1772600712	WDAUPYUCCOMTQC-UUWRZZSWSA-N	480.546	2.838	30	1	JFEF	
CC=C[C@H]1O[C@@]1(C)c1cc(=O)c2c(CC(=O)O)cc3c(c2o1)C(=O)c1c(O)ccc(O)c1C3=O	2356463035	MAUMGBVGKFVQCP-SGANQWHYSA-N	462.410	2.797	30	1	JFEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)CCc1ccccc1	3812213	PBUKUIIGUHJHQN-RJGXRXQPSA-N	469.651	2.922	30	1	JFEF	
Cc1ccc(Oc2ccc(N(C[C@@H](C(=O)NO)N3C[C@H](C)O[C@H](C)C3)S(C)(=O)=O)cc2)cc1	29039962	QFDKCGXVQVJGKD-SVMVAKDDSA-N	477.583	2.537	30	1	JFEF	
C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O	40935260	XXGQHFNSUZESDR-SECBINFHSA-N	452.282	2.533	30	1	JFEF	
N#Cc1ccccc1Cn1cc(CN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1	64416762	VTHLFNXSTKRTAZ-VWLOTQADSA-N	490.518	2.620	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95699848	QTRHMHVBCCCPDU-DNRQZRRGSA-N	485.650	2.990	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95699944	WQMPEIVAODBJSG-CNNODRBYSA-N	479.643	2.514	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95728204	QCJKOGQIZFDQTI-XLNZFTOWSA-N	496.583	2.892	30	1	JFEF	
Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H](c2ccc(C#CC4CCCC4)cc2)[C@@H]3CO)c1	95874981	NCFVFBLTZRZDSV-RMTZWNOUSA-N	482.650	2.575	30	1	JFEF	
CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	95889821	SNGHLUWTFLYPMT-XPSFEOEMSA-N	484.501	2.943	30	1	JFEF	
COCCOc1cc2ncnc(NC3=CC(=O)C(OC(CF)CF)=C(Cl)C3=O)c2cc1OC	101129649	GVKMWIQIPNJGDT-UHFFFAOYSA-N	483.855	2.886	30	1	JFEF	
O[C@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCC(F)(F)F)cn1	205543196	PNUGCHCVDNISAD-OAHLLOKOSA-N	451.302	2.967	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)c2ccccc2)CC1	220974201	FVOCFCCGXLPFHC-UHFFFAOYSA-N	464.551	2.819	30	1	JFEF	
N#CC1(c2cc(N=c3nc(-n4ccc(C(F)(F)F)n4)[nH]c(=NC4CC(F)(F)C4)[nH]3)ccn2)CC1	1857772566	AXOBKQXZCMGZHB-UHFFFAOYSA-N	477.401	2.823	30	1	JFEF	
CC1=CC(=O)[C@@H]2CC(=O)[C@H]3[C@]4(C)CC(=O)C(=C5C[C@H](C)C[C@H](O)CN5)C[C@@]4(C)C(=O)[C@@H](O)[C@]3(C)[C@@H]2C1	2356788081	BWCIQIZEMRYCND-MCBWPDJZSA-N	497.632	2.687	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@@H]2O[C@]23[C@@]1(C)CC[C@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@@H]2C(C)(C)C(=O)CC[C@@]21C	3978393	CDTMPWYDQKWYFT-MYEMULGHSA-N	476.566	2.992	30	3	JFEF	in-vitro
Cc1nnc2n1-c1sc(C#CC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2	13821395	LZFLVLFYDCMIOZ-UHFFFAOYSA-N	451.939	2.852	30	1	JFEF	
[N-]=[N+]=Nc1ccc(C(=O)NCCCCCC/C(=C\[C@@H](N)C(=O)O)CP(=O)(O)O)c(O)c1	13834053	KYQJSCOXTARIDO-SAAWKEMMSA-N	455.408	2.530	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	118937448	IBJZGHYOMSKIJB-BHXLRPBASA-N	486.605	2.514	30	1	JFEF	endogenous,in-man
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	253700258	VOBDXTSTTMAKHK-GREJDECISA-N	476.541	2.990	30	1	JFEF	
CCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	299804668	SDWSIAIUEHHIIK-WKONTNMFSA-N	452.494	2.559	30	1	JFEF	
N#Cc1nc2nc(-c3cc(I)ccc3I)[nH]c2nc1C#N	587178530	FCRCVLQRKKBDLE-UHFFFAOYSA-N	498.025	2.972	30	1	JFEF	
CC(=O)O[C@H]1[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](O)CC[C@]4(C=O)[C@H]2CC[C@]3(C)[C@@H]1c1ccc(=O)oc1	2356669507	FRUGXBQKMCOIBP-CONKCXRJSA-N	456.535	2.979	30	1	JFEF	
CC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356710128	MAPFPOBNGDJZDM-KTEOLQIHSA-N	460.571	2.843	30	1	JFEF	
COc1ccc([C@@H]2CNC3=C2C(=O)c2c(c(CCN)cn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1	45299950	MGMKLDYLXSWHEQ-FQEVSTJZSA-N	491.569	2.563	30	1	JFEF	
C=CCOCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	49803503	YCPICDNLSPCVHC-RXFVIIJJSA-N	462.970	2.711	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ncc(C#Cc3ccncc3)cc2C1=O	95702051	GSEVYHBBKMSBQK-YZIHRLCOSA-N	485.588	2.624	30	1	JFEF	
C=CCOc1ccc([C@@H]2[C@H](C(=O)OC)C(=O)C[C@](O)(c3ccccc3)[C@H]2C(=O)OC)cc1OC	263596248	FKUGPXAADQCKAD-FCBCXNLDSA-N	468.502	2.783	30	1	JFEF	
C[C@H]1C[C@@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C	2356390183	SPZVPSAUINZULS-WXDRPERSSA-N	488.621	2.546	30	1	JFEF	
N#Cc1ccc(-c2ccc(OC[C@H](CCn3nnc4ccccc4c3=O)C(=O)NO)cc2)cc1	602957	ITDDXQSXMTUIFM-FQEVSTJZSA-N	455.474	2.921	30	1	JFEF	
CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C	102316385	GBZASDFVUGDNRC-ISFMLNJISA-N	490.549	2.947	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OC[C@H]2CCOC2)CC1	222089286	YPVCSDQMDUKWSS-INIZCTEOSA-N	470.505	2.743	30	1	JFEF	
C[C@H]1C[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C	255266843	SPZVPSAUINZULS-YQGHBCRRSA-N	488.621	2.546	30	1	JFEF	
COc1cc(OC)c(-c2ccc(C#CCO)s2)cc1C(=O)NS(=O)(=O)[C@@H]1CCC[C@@H](OC)C1	584904685	COCQFOUTOAHOEQ-NVXWUHKLSA-N	493.603	2.793	30	1	JFEF	in-vitro
CN1CCO[C@H](CNc2cc(NC(=O)N3CCCc4cc(C(F)F)c(C=O)nc43)ncc2C#N)C1	1772624839	WXHUVNMFRYCSGQ-MRXNPFEDSA-N	485.495	2.826	30	1	JFEF	
C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@H](C)[C@H](C)O)OC(=O)C=C(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	2356801102	RIKLEFWKYAZHPP-RLJJNRFBSA-N	486.646	2.726	30	1	JFEF	
CC(C)CCC(=O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C	2356843755	NPBZEMOJGSURAF-SILBJWBPSA-N	462.627	2.803	30	1	JFEF	
CNC[C@H](C)CCCCCC(=O)CC(=O)C=C(CO)c1cc(OC)c(O)cc1CC1=CN[C@H](N)C=C1	2356873889	YJXWUVJJJPDWKX-GDJIYFAZSA-N	499.652	2.981	30	1	JFEF	
C[C@H]1C=C[C@@H]2[C@H]3C/C=C\C=C\C(=O)NCC[C@H](O)[C@@H]4NC(=O)/C(=C(\O)CC/C=C/[C@@H]3C[C@@H]21)C4=O	42851226	YVLAFZPZBWKPAA-WHVOXEQTSA-N	466.578	2.660	30	1	JFEF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCC#N)c1	82197167	PTQHLHBLNOZUHP-GMAHTHKFSA-N	465.550	2.966	30	1	JFEF	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(Cc2ccnnc2)C1=O	140972381	NOCCLQWZTLJGMJ-DFTBRHRKSA-N	455.562	2.922	30	1	JFEF	
C=C1CC/C=C(/C(=O)OC)[C@H](O[C@@H](C)CC)[C@@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1O	238741814	VTHHRGFEWZEQAC-PIJIDLDASA-N	462.539	2.956	30	1	JFEF	
C=C[C@](C)(CC[C@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@H]2CC[C@@]1(C)O)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	2356593159	YWTWSEHHNNPIGL-VCMCYJGRSA-N	470.647	2.521	30	1	JFEF	
CCN(CC)CCCN1C=C2C(=O)[C@](C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1	13817160	GGEPIDPINVZLEI-RUZDIDTESA-N	458.555	2.545	30	3	JFEF	
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2cccc(C(=O)N3CCN(CCO)CC3)c2)c1	42832280	SSKSIWAQKNLFEI-VWLOTQADSA-N	462.594	2.873	30	1	JFEF	
Cc1nc(S(C)(=O)=O)ccc1Nc1ncnc(OC2CCN(C(=O)OC(C)C)CC2)c1C#N	73278730	DIPLWGMUWUMWSF-UHFFFAOYSA-N	474.543	2.587	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95699945	WQMPEIVAODBJSG-KNKQGSTJSA-N	479.643	2.514	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95700884	TYSYYWYRZGEHPF-JXQFQVJHSA-N	479.577	2.579	30	1	JFEF	
Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1[C@H]2COC[C@H]1CN(S(=O)(=O)C1CC1)C2	205037631	YVVXUESAUMDUNI-HZPDHXFCSA-N	489.985	2.872	30	1	JFEF	
CN(Cc1nc2cc(Br)cc([N+](=O)[O-])c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586928527	BYDFLJSJRLITFR-UHFFFAOYSA-N	450.274	2.926	30	1	JFEF	
C=C[C@]1(C)CC[C@]23OC[C@@H]4C[C@H](OC(C)=O)[C@@](C)(COC(=O)C(C)C)C(=C42)C(=O)C(O)=C3[C@H]1O	2356545440	SMMDNXPJHYVVLM-QODQUJCPSA-N	474.550	2.951	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95795802	JGTLMEADFNMJTR-BXTSTYNKSA-N	486.593	2.755	30	1	JFEF	
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C[C@H]2CC[C@H](C1)O2	101008296	SOOSDOUTIZJYOW-IAGOWNOFSA-N	452.916	2.996	30	1	JFEF	
C[C@H]1O[C@]1(C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C	238774114	JKURUEQQMPADAD-MRUIVCPPSA-N	458.463	2.815	30	1	JFEF	
CCOC(=O)Cc1ccc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2c1	586959044	NOQMYMPWWYCKNL-UHFFFAOYSA-N	476.551	2.916	30	1	JFEF	
COc1cc(OC)c(-c2ccc(C#CCO)s2)cc1C(=O)NS(=O)(=O)c1ccccc1	653812608	DCSLHTKOBYATKA-UHFFFAOYSA-N	457.529	2.895	30	1	JFEF	
CC(C)=CCc1cc(O)cc2c1O[C@@H](C=C(C)C)C1=C2C(=O)C2=C(NCCS2(=O)=O)C1=O	1772606724	BEBROZBOEIGACW-KRWDZBQOSA-N	455.532	2.763	30	1	JFEF	
COCCNc1cc(NC(=O)N2CCCc3cc(N4CC[C@H](C)C4=O)c(C=O)nc32)ncc1C#N	1772623358	QDWHWMTWLHLMDN-HNNXBMFYSA-N	477.525	2.577	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@H]1C[C@@H]1c1cnc[nH]1	1772626007	KPTDEDHZEHJTAW-DJPFJPOOSA-N	488.527	2.822	30	1	JFEF	
CC1(C)OC(=O)C=C[C@@]2(C)[C@H]1CC(=O)O[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=CCNC3=O)C[C@H]3O[C@]321	1857611447	DIWLVCLOFAKXJW-OUNGYURYSA-N	455.551	2.836	30	1	JFEF	
C[C@@H]1[C@@H]2C(=O)O[C@]3(C)O[C@@]4(O[C@@H]23)O[C@]2(C[C@]14C)[C@H](C)CC[C@@H]1C(C)(C)OC(=O)C=C[C@]12C=O	2356568628	NQBMUBGAOCZKBE-PAMLZPJNSA-N	460.523	2.883	30	1	JFEF	
C[C@H]1[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@@H](C)C(=O)[C@@](C)(O)CC=C[C@@H]3[C@H]2O[C@@]12C	2356661529	FMJRYCBPDIIEAZ-IHJPDQDOSA-N	481.589	2.745	30	1	JFEF	
O=C(CN1CCCC[C@H](/N=C(/C[N+](=O)[O-])Nc2ccc3ccccc3c2)C1=O)N1CCCC1	28564536	QPFXTPASFBFEKA-NRFANRHFSA-N	451.527	2.930	30	1	JFEF	
CC(C)(C)C(=O)[C@@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1C=O	28713323	RZTNSTUPWUPLQQ-CZYKHXBRSA-N	492.528	2.685	30	1	JFEF	
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4C#N)CC3)CN(C)[C@@H]1C2	28950394	KPXPZPCOBCPHSK-DZRGJMJISA-N	489.576	2.859	30	1	JFEF	
CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(C)=O)C[C@]1(C)CN	58582201	MDBJGGPALYPFOL-ZVSVJSTQSA-N	458.490	2.554	30	1	JFEF	
C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@@](O)(CO)C[C@@H](C)C[C@@H](C)CC)CC[C@@H]1C	169313690	CDUXJTBXTOQGFF-AFKGRNMPSA-N	464.599	2.715	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@H]1Cc1cccc(C(N)N)c1)C3	2356581213	OWVSZJWTHVFBSU-PBDKAQRYSA-N	494.544	2.749	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)[C@](C)(OC(C)=O)CCC[C@@H](C)[C@H]2OC(C)=O	2356709225	TUPKWCKPSBAMQW-FRPSRMBNSA-N	452.544	2.846	30	1	JFEF	
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(N)(=O)=O)c(C(F)(F)F)c1	13746756	ULYXVHDLYFHIFS-UHFFFAOYSA-N	450.442	2.538	30	1	JFEF	
CSc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#CCN3CCOCC3)C(=O)O)cc2)cc1	13862471	XZFOATQBCODVSR-JOCHJYFZSA-N	474.604	2.533	30	1	JFEF	
C=CCN1c2ccccc2[C@]23CCC(=O)N(CCCOC(C)C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13	66129323	QWHURDFEOLMYIH-KCWPFWIISA-N	495.576	2.749	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1ccncc1)O2	95716625	LSCYCCPXYPDMSB-MZLICYQSSA-N	478.593	2.549	30	1	JFEF	
COC[C@H]1OC(=O)/C(=C/N2CCCC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C	96018394	JUSZLIOETSSZJM-TXDQULCNSA-N	499.560	2.556	30	1	JFEF	investigational
CN[C@H](C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2ccn3c(C)ncc3c2)n1	1772639685	ZHJDTJNSIZPBCQ-MRXNPFEDSA-N	479.548	2.636	30	1	JFEF	
C[C@@H](CC(=O)O)N1CC(=O)N(C(C)(C)C)c2ccc(C#Cc3ccc(C(=N)N)cc3)cc2C1=O	13761182	BXPUXQXIESIGAE-INIZCTEOSA-N	460.534	2.821	30	1	JFEF	
CC(C)N(CCC#N)C(=O)[C@H](C)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	14949949	NNJMHYPCMMVMED-KKSFZXQISA-N	491.013	2.912	30	1	JFEF	
CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO	28471922	CWBVJJZJNOSACP-BEFAXECRSA-N	486.949	2.714	30	1	JFEF	
NS(=O)(=O)c1ccc(COS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	34718124	IYIHPLFHEGXHSX-UHFFFAOYSA-N	469.303	2.606	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C	82236810	IPKMBAKKGMSZTN-FCHUYYIVSA-N	491.032	2.932	30	1	JFEF	
CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCOCC4)c3)ncc2C#N)s1	103291576	AFYLTDZJAWPVBM-UHFFFAOYSA-N	471.568	2.586	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)NCCN3CCCC3=O)c(F)c2)c1C#Cc1ccc(N)nc1	148276617	XAMCSULWLMFXNB-UHFFFAOYSA-N	472.524	2.574	30	1	JFEF	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCc3ccccn3)C(=O)C[C@@H]1C)C2=O	2356766110	KQFJTJOCNWZXTQ-MYODQAERSA-N	456.882	2.918	30	1	JFEF	
COc1ccc(C(=O)[C@@H]([C@H](SCCN)c2ccc(OC)c(OC)c2)[N+](=O)[O-])c(OC)c1	1772631707	JNEXRDOJNNRLLX-PZJWPPBQSA-N	450.513	2.982	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356514846	OILCCDVXJXTPHF-QFVKRQCSSA-N	488.621	2.978	30	1	JFEF	
CCc1ccc(NC(=O)[C@@H]2SC(=Nc3ccccc3)C(C(=O)NCCN3CCOCC3)=C2N)cc1	263592199	GFVUCBHAAJYINW-HSZRJFAPSA-N	493.633	2.694	30	3	JFEF	
N#C[C@@]1(c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cc2F)[C@H]2CNC[C@H]21	101645595	JPJRMMZWABKFRU-MKSPYTNGSA-N	462.460	2.859	30	1	JFEF	
CC#CCOc1cnc(C(=O)Nc2ccc(Cl)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1	226083767	JLKYLAHXHDAGED-CQURBHOASA-N	461.856	2.978	30	1	JFEF	
CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587895854	KEELYDFGSNNSSR-UHFFFAOYSA-N	469.346	2.652	30	1	JFEF	
N#Cc1cccc2c1CC[C@]21c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963688092	QKZKQZZAACSZLO-PNIUZAESSA-N	467.525	2.862	30	1	JFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](OC(C)=O)[C@@]1(C)CC[C@@H](O1)[C@@](C)(O)CC[C@@H]2OC(C)=O	2356706915	XEMHTBDOSSDMLI-FSSNKTKLSA-N	452.544	2.991	30	1	JFEF	
CC(=O)N1CCC(Cn2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cn2)CC1	219316725	BIHZNSYCANDRTI-YUZJIJRXSA-N	492.599	2.639	30	1	JFEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cccc(O)c2[C@H](O)[C@@]2(O)[C@@H]1C1=C(C[C@H](C)CC1=O)C[C@H]2O	587402678	BFEACGHHFTWWEK-MDCSUUOBSA-N	491.540	2.598	30	1	JFEF	
CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4C[C@@H]5O[C@]56[C@H](O)C=CC(=O)[C@@H]6[C@H]4CC[C@]23C)C1	2356396883	YFJCAQFGTTUCHB-BZLMVDAYSA-N	456.579	2.963	30	1	JFEF	
N#Cc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2CCN(c3ccccn3)CC2)c1	2356695821	XSRUKHDFSFPDFL-GPXNEJASSA-N	459.598	2.607	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C	82237010	VLJDOEQRXDIDSN-NHCUHLMSSA-N	477.005	2.542	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1	95795756	JGTLMEADFNMJTR-INNMJMHTSA-N	486.593	2.755	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccc(OC)c(OC)c2)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1O	102298019	GKGJETBMSMLTIX-WZGPADJZSA-N	493.600	2.995	30	1	JFEF	
Cc1cc(OCc2nnc(S(=O)(=O)[C@H]3C=CCCC3)n2-c2cccnc2)ccc1C#CCO	621478138	CSEUXRUUGMJIPG-QFIPXVFZSA-N	464.547	2.776	30	1	JFEF	
CC1=NN(c2nc(-c3ccc(O)c(O)c3)cs2)C(=O)/C1=N/Nc1ccc(S(=O)(=O)O)cc1	653738974	FBMPCRYYFWBAHY-OQKWZONESA-N	473.492	2.659	30	1	JFEF	
COc1cc(OCCN)ccc1/C=C/C(=O)CC(=O)/C=C/c1ccc(OCCN)cc1OC	1857538191	OMOMFOQMGWUTNT-FCXRPNKRSA-N	454.523	2.634	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)OC=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]3[C@H]1O	2356622909	OLBHIGPILGBPMF-CHXNXPEUSA-N	495.572	2.849	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cccnc1)O2	95726964	ZMYNMXGYGZPFNF-JXALWOEJSA-N	450.583	2.980	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C\C=C\[C@@H]2O[C@@H]3C[C@@H](C)O[C@H]3[C@@H]2O)C(=O)N1C	104353050	UIINQEVAMDOHAP-SBENTEBTSA-N	455.551	2.951	30	1	JFEF	in-man
C=C1[C@H]2CC[C@@H]3[C@@]45CO[C@@](O)([C@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3(C2)[C@H]1OC(C)=O	2356665705	MZYJKMVOFGDOJO-UWDOWNOPSA-N	476.566	2.909	30	1	JFEF	
C[C@](O)(CO)[C@@H]1O[C@@H]2CC[C@]3(C)[C@](O)(CC[C@@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O	2356756142	YCXQGKDLXRHABX-ZDZPMFLPSA-N	451.563	2.929	30	1	JFEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)C[C@H](C)O)=CC2=O	2356834293	KAJIEKIVYCNBOJ-HGBRWBOVSA-N	460.567	2.676	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@H](C(=O)NO)CCN3C)cc2)c2ccccc2n1	28372144	QPQUYVHWOXJEPM-GGAORHGYSA-N	469.563	2.722	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95700890	TYSYYWYRZGEHPF-IMWIBFENSA-N	479.577	2.579	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccc(F)cc2)Oc2ncc(C#CC3CC3)cc2C1=O	95708873	SUGIYQSRDCKSJO-YTZAWJCFSA-N	479.552	2.975	30	1	JFEF	
CC(=O)N1CCc2nc(N3CCN(Cc4ccc(C#N)cc4F)CC3)c(NC(C)C)nc2C1	1772618147	JGQSUMBLQLYGMA-UHFFFAOYSA-N	451.550	2.534	30	1	JFEF	
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2[C@@H](O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	35050031	OLFLLQMUDRRHRK-MBCZXIDESA-N	456.535	2.961	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2	95714119	KGVUWEXAXXKJAO-SKPFHBQLSA-N	499.633	2.774	30	1	JFEF	
CCS(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3OC)cc1)[C@@H]2CO	95873903	IKHAPNKTARGEJT-RMTZWNOUSA-N	468.619	2.669	30	1	JFEF	
N#Cc1ccc2nc(NC3CC3)c(N3CCN(S(=O)(=O)c4ccccc4F)CC3)nc2c1	144550729	UOSSOMRPJJVMPQ-UHFFFAOYSA-N	452.515	2.726	30	1	JFEF	
O=C(O)C[C@@H]1S/C(=N\N=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)NC1=O	169350765	SUTZBCTVZPWHNY-SXOHWRJOSA-N	464.463	2.844	30	1	JFEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H]3C4=C(O[C@]23[C@H](O)O1)[C@@H](C)[C@H](C)OC4=O	2356322946	DRXHCNPRWVOWLR-LUBKEIPDSA-N	450.915	2.869	30	1	JFEF	
O=C1C(N2CC2)=CC(=O)c2c(OS(=O)(=O)c3ccc(I)cc3)cccc21	29395671	WASFYHWVKNYDNA-UHFFFAOYSA-N	481.267	2.637	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95729926	FHOVSKLEAOEHJO-OSWQYVSFSA-N	486.576	2.762	30	1	JFEF	
C/C=C/C=C/C(=O)[C@]12C(O)=C(C)C(=O)[C@@](C)(O)[C@H]1[C@H]1/C(=C(O)/C=C/C=C/C)C(=O)[C@]2(C)C(=O)[C@@]1(C)O	255201854	CDXVBNMKICCDER-PKIOSQTMSA-N	496.556	2.939	30	1	JFEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(-c3cccnc3)nc12	473128436	ZRKHDIABAALLSW-WSDLNYQXSA-N	451.468	2.663	30	1	JFEF	
C=C1[C@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@@]12C	2356654143	OXTAPHAXPXBFQM-QLXDBCDCSA-N	478.582	2.689	30	1	JFEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@]23C)O1	2356736994	IQPDQUKPQATWOQ-HLPZGBPTSA-N	468.631	2.538	30	1	JFEF	
CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1[C@H](CC(=O)O)C(=O)O	2356744466	JKTFAORQBJNZHV-IQGLISFBSA-N	469.490	2.844	30	1	JFEF	
C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@H](C)[C@H](C)O)OC(=O)C=C(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	2356801101	RIKLEFWKYAZHPP-MNOAYJSQSA-N	486.646	2.726	30	1	JFEF	
COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	103731995	CUQBEPDEURUKTL-UGUGFTGJSA-N	466.534	2.848	30	3	JFEF	
C#CCN(Cc1ccc2[nH]c(N)nc(=S)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	13820643	CJFNIXHGCDXVEF-IBGZPJMESA-N	493.545	2.562	30	1	JFEF	
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3cnccn3)CCC1CC2)(c1ccccc1)N1CCCCC1	73162055	HBESSADZMVANJT-JDSZFFLXSA-O	478.617	2.969	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccnc1)O2	95726980	ZMYNMXGYGZPFNF-DCLXLUIPSA-N	450.583	2.980	30	1	JFEF	
CC(C)C(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	118934000	WGSSDMQNVURZHO-UZJUSUPOSA-N	466.521	2.805	30	1	JFEF	
C[C@]12C[C@H](Cc3ccc4c(c3)CC[C@H]3[C@H]4C[C@@H](O)[C@@]4(O)CC=CC(=O)[C@]34C)O[C@@H](O)[C@@]1(C)O2	238759416	GGGQSQPWDFDBEV-IRONDXOVSA-N	454.563	2.561	30	1	JFEF	
C=C1CO[C@@]2(O[C@H]3C[C@@H]4[C@@H]5CC=C6C[C@@H](O)C[C@@H](O)[C@]6(C)[C@@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)[C@H]1O	255261690	QVAMWKCTDITKHT-UHIPFTRKSA-N	460.611	2.546	30	1	JFEF	
CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@@H]1[C@H]2[C@H](O)C[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312	2356573301	ISIMZJJFYXBSQO-JBTFXSBUSA-N	456.491	2.505	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1cccnc1	95714021	LSUFUYVAPQEHPK-WZOHSFFVSA-N	483.634	2.744	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccn1	95726491	LBPMIICUTGGRBI-RLSLOFABSA-N	483.634	2.744	30	1	JFEF	
CCN(CC)C/C=C/C(=O)N1CC(n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1	225143481	WKKBGDUBYRRTKS-BQYQJAHWSA-N	488.592	2.712	30	1	JFEF	
CC(C)(C)CNc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772618302	MMCPAMSQUGNPML-GOSISDBHSA-N	453.522	2.984	30	1	JFEF	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@@H]2[C@@H]1O	2356816328	CZZJQXDFZGNJQI-MJUOAMQBSA-N	475.659	2.704	30	1	JFEF	
CN(C)S(=O)(=O)CCCN1C(=S)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(C)C	49113333	YFLHNDQJLWMBSQ-UHFFFAOYSA-N	462.519	2.571	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95708622	IBWQKZVMTHJIOS-VIZSFHNOSA-N	493.670	2.904	30	1	JFEF	
C#CCNC(=O)CN1C(=O)[C@@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2cc(Cl)ccc21	587459422	DESQLNDSKYTMEK-XMMPIXPASA-N	452.894	2.955	30	1	JFEF	
COc1ccc(OC(=O)Nc2cccc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)NO)c2)cc1	27522629	IGJDRNDPWLIBBQ-QFIPXVFZSA-N	497.529	2.927	30	1	JFEF	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCNC(=O)OCC)(CC[C@H]2C)[C@@H](C)[C@@H]1O	28644022	BWNUMIIDZXNLAS-GZMAANDESA-N	453.576	2.611	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95708833	XXFQEROVZJYNRO-OTPAQWSUSA-N	486.634	2.585	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95708835	XXFQEROVZJYNRO-BPYKYCOYSA-N	486.634	2.585	30	1	JFEF	
C[C@@]1(CN)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccccc1	473152355	SZOOSXDLPQNLHG-HDNLQWDXSA-N	497.502	2.875	30	1	JFEF	
C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1	1857556717	LPWADUDCJGRUNA-UHFFFAOYSA-N	476.662	2.987	30	1	JFEF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C[C@@H](O)O[C@H]4O3)[C@H]1CCC[C@]21CO1	34445629	UXXDLTAQAXEQEL-KJXDMYTJSA-N	452.544	2.553	30	1	JFEF	
CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C[C@@]1(C)CN	58592227	PMWWCODEOXILBN-UFUONIIZSA-N	454.449	2.515	30	1	JFEF	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@]23O)C1=O	261117842	JAMGGIDPOXFRAM-RGWFSDDGSA-N	466.574	2.753	30	1	JFEF	in-vitro
COc1ccc(OC)c2c1C[C@H](C)N[C@@H]2[C@@H](B1OC(=O)CN(C)CC(=O)O1)C1CCCCC1	963629141	AIBONCKOMLDARO-MRDSIPGCSA-N	458.364	2.750	30	1	JFEF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)[C@H](C)O)cc1	586936218	HXDRDPFCNGSWBE-BTDLBPIBSA-N	454.430	2.862	30	1	JFEF	
N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)Nc1cccc(C(F)(F)F)c1	2356342647	XMFGBCFXKSKVJY-ZAWLATJESA-N	497.451	2.639	30	1	JFEF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H]2C(C)=CC(=O)C[C@@H]2[C@]2(C)[C@H](OC(C)=O)CCC(C)(C)[C@]12O	2356414356	UKCLBFMSESUKRZ-SFFYIQHWSA-N	450.528	2.504	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C	2356585322	LYWMAFSRXYNSJO-VCLGNXABSA-N	460.611	2.546	30	1	JFEF	
C=C(CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)C(C)=CC)[C@@H](C1)N2C)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C	2356684737	VWKHLWKXXWUJID-NBZGIIQJSA-N	474.598	2.757	30	1	JFEF	
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn([C@@H](CC#N)CCc2ccccc2)n1	29127464	TXVCIAJSXHWQQZ-FGZHOGPDSA-N	461.570	2.872	30	1	JFEF	
COc1cc2c(=O)n(C[C@H]3CCCO3)c(=O)n(C/C(O)=N/c3cccc(F)c3)c2cc1OC	34858423	PCTJFBNACHDROV-MRXNPFEDSA-N	457.458	2.787	30	1	JFEF	
Cc1cc2cc(N/C(=N/C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)c(F)cc2o1	43023188	PRNVOMBXRFOTSF-SFHVURJKSA-N	454.506	2.722	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cncnc2)Oc2ncc(-c3cccc(C#N)c3)cc2C1=O	95703236	FQVLGWQHTQSKDH-WYEJZRMESA-N	486.576	2.762	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1cccnc1	95713998	LSUFUYVAPQEHPK-RLSLOFABSA-N	483.634	2.744	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95716144	PVURBDJDYXEZPC-ROKPMTFOSA-N	486.638	2.529	30	1	JFEF	
C[C@@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCCN=C(N)N)C[C@]1(c1cccc(O)c1)C2	100888777	ZZQYXVBHUCVXMF-JKFQUMNASA-N	477.653	2.915	30	1	JFEF	
Cn1cnc2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3c21	169710274	PRESFPWFNJQEKY-UHFFFAOYSA-N	484.466	2.786	30	1	JFEF	
CC1=C(O)C(=O)O[C@@H]([C@H](C)[C@H]2CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	255287265	ZKVXBJXTEJCUHN-UXJNDIBXSA-N	472.578	2.991	30	1	JFEF	
CC(=O)N1C[C@@H](C)N(c2cc(-c3cc(Cl)c4c(N)ncnn34)ccc2C#N)C(=O)C1(C)C	1772620334	LDDBFWKVTAJCPF-GFCCVEGCSA-N	451.918	2.866	30	1	JFEF	
COCCOc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OC	13475645	AJYMYKJMGGNMHX-UHFFFAOYSA-N	462.510	2.889	30	1	JFEF	
COC(=O)[C@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@H]2C(C)(C)C(=O)CC[C@@]21C	13783761	CDTMPWYDQKWYFT-DQYNOAABSA-N	476.566	2.992	30	1	JFEF	
Clc1ccc(N2CCN(c3nc(N/N=C/c4ccccc4)nc(N4CCNCC4)n3)CC2)cc1	28008599	AFJVFCHSZHYLIA-OVVQPSECSA-N	478.004	2.707	30	1	JFEF	
C=C[C@@](C)(O)C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@@H](CO)CCO	36410709	WWPCIPLSEBENOX-CDMNDOQLSA-N	450.572	2.863	30	1	JFEF	biogenic,in-vitro
CCc1ncnc(-c2ccc(C(=O)N3CCC[C@@H](O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1	148483646	DMORTDOQIKPDPU-LJQANCHMSA-N	457.534	2.689	30	1	JFEF	
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(F)c2)cc1C#Cc1cnc(N)nc1	1772611529	BSUHJJRBENWUNR-UHFFFAOYSA-N	458.541	2.906	30	1	JFEF	
CC[C@]1(CNC(=N)NC)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@H](OC(C)=O)C[C@@H](O)CC1	2356470759	IYNBKUJVLWXWAF-GFMPLVLUSA-N	459.587	2.570	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN(C(=O)c3ccccc3C)C2)cc1	28951492	SQWKFISUTRRKSE-VWLOTQADSA-N	484.574	2.599	30	1	JFEF	
N/C(=N\C(=O)OCc1ccccc1)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1	40393144	GIFZRHZKWOBJFQ-QFIPXVFZSA-N	495.580	2.925	30	1	JFEF	
CCC1=C(O)C2=C(O)C(=O)C(C3=C(O)C4=C(O)C(=O)C(CC)=C(O)C4=C(O)C3=O)=C(O)C2=C(O)C1=O	85964707	ZVWOIZUKSJYJPL-UHFFFAOYSA-N	498.396	2.634	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccccc1	95709158	JYSCHNUNWNBHFC-XLGIIRLISA-N	499.677	2.500	30	1	JFEF	
O=C(O)CS(=O)(=O)Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587895121	CPUNPLVGYFJHLK-UHFFFAOYSA-N	454.331	2.703	30	1	JFEF	
C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3[C@@H](O)CC(C)=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)CC[C@H]1O)C3(C)C	2356306180	GMEDXTFOPBDYNY-PXGCCNHWSA-N	478.582	2.852	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@@H]2C(C)(C)C(=O)CC[C@@]21C	3978915	CDTMPWYDQKWYFT-FNDAPTHCSA-N	476.566	2.992	30	1	JFEF	in-vitro
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5C(=O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	238734285	DFTHFSABLKYBDV-FGLUZVFASA-N	484.589	2.722	30	1	JFEF	
CCOCCCn1c(/N=C(\O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCOCC3)cnc21	64746251	LQJFKLJGPDAIQW-UHFFFAOYSA-N	462.510	2.838	30	1	JFEF	
O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@H]2C1	95875632	BVEYOELXLRZLHX-STROYTFGSA-N	473.617	2.732	30	1	JFEF	
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C#N)cc4)cc3C(=O)N2C)O1	95888219	IOAFSLAAKIOBCU-UNWVZKJWSA-N	476.533	2.717	30	1	JFEF	
C[C@@](CCc1ccc(OCc2nc(-c3cccc(F)c3F)no2)cc1)(C(=O)NO)S(C)(=O)=O	169686472	MGOVRVUUNKSESF-OAQYLSRUSA-N	481.477	2.835	30	1	JFEF	
C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@]1(O)CC[C@]2(O)[C@@H]3C[C@H]4O[C@]45CCCC(=O)[C@]5(C)[C@H]3CC[C@@]21C	255219660	IJYQDIJELGDRPY-UWVKXRAUSA-N	490.637	2.867	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]23O[C@@H]13	2356669509	FRUGXBQKMCOIBP-WYZSEGSHSA-N	456.535	2.979	30	1	JFEF	
COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCC#N)c(OC)c1OC	4041846	AHMMSNHAHKDQDC-CTNGQTDRSA-N	452.511	2.900	30	1	JFEF	
CC(C)Cc1c(C(=O)C(N)=O)c2c(OC/C(O)=N/S(C)(=O)=O)cccc2n1Cc1ccccc1	34312922	JCHQKTXDHCBWMH-UHFFFAOYSA-N	485.562	2.851	30	1	JFEF	
C=CCn1c(=O)n(CCOc2ccc(C(=O)O)cc2)c(=O)n(C(c2ccccc2)c2ccccc2)c1=O	36310643	KJQDSJVNPNSFFN-UHFFFAOYSA-N	499.523	2.773	30	1	JFEF	
CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)nc1)n2CCC(N)=O	40848486	IFYQRVUSDKCLSD-UHFFFAOYSA-N	467.489	2.707	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O	95727567	ZHXHBDABJMOKHC-YTZAWJCFSA-N	497.617	2.862	30	1	JFEF	
N#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3C[C@H](c1ccc(C(F)(F)F)cc1)C2	1857749014	NUVMSWMXTCNRET-CQSZACIVSA-N	471.391	2.752	30	1	JFEF	
CC(=O)O[C@H]1CC[C@]2(C=NO)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@@]4(O)[C@@H]3CC[C@@]2(O)C1	2356745411	XEZYOTFVCGERLI-SWGLQFOASA-N	461.555	2.730	30	1	JFEF	
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccnc3)nc2)C(=O)O)CCCC1	13859923	ZRCORAIKZKSYSA-PMACEKPBSA-N	470.595	2.639	30	1	JFEF	
C=C(CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)[C@@H](O)[C@]4(C)[C@H]3CC[C@]12C	84739608	HGRUQPLUHLGTLO-AISGDZIMSA-N	462.627	2.659	30	1	JFEF	
CC(C)CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C[C@H]2C1=O	1857764742	PDUDNXSQRGZGMJ-QHCPKHFHSA-N	474.561	2.950	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@H](C)c3nnc4ccccn34)C(=O)[C@]12C	2356763650	PHFISFDRBPZRKJ-ZBSNKRKSSA-N	488.500	2.962	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@H]31)O[C@@H]2CCCN=C(N)N	85594063	LRQNLTUPZIEXNF-LFNDZIPNSA-N	499.564	2.739	30	1	JFEF	biogenic,in-vitro
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cncnc1)O2	95715192	BJCXWCSSLCQSEQ-MZLICYQSSA-N	465.598	2.621	30	1	JFEF	
COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)Nc2ccc(Cl)cc2)cc1	101790670	ZFCNIUVQSYUMMY-SSDVNMTOSA-N	472.914	2.939	30	1	JFEF	
COc1ccc(OC(=O)Nc2cccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)c2)cc1	13797734	IGJDRNDPWLIBBQ-JOCHJYFZSA-N	497.529	2.927	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95703261	MFCYQBDDFOMPEZ-YZZKKUAISA-N	485.606	2.862	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2	95715287	MUPJZISYOSPTRD-TZBSWOFLSA-N	498.668	2.644	30	1	JFEF	
CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1	586931003	RMLLGVHLPCXCDI-UHFFFAOYSA-N	464.555	2.784	30	1	JFEF	
CC(C)(CS(=O)(=O)c1ccccc1-c1ccc2ncsc2c1)C(=O)N[C@H](C#N)CC(N)=O	1857602815	GIQMBMSZUMJEOK-HNNXBMFYSA-N	470.576	2.647	30	1	JFEF	
COc1c(Br)cc(CC(=NO)C(=O)NCCC2=NC(=N)N=C2)cc1Br	2356316478	NPJIUMZEIXXGKG-UHFFFAOYSA-N	473.125	2.559	30	1	JFEF	
C=C1[C@H]2C[C@H](OC(C)=O)[C@H]3[C@@]4(C)[C@@H](OC(C)=O)C[C@@H](O)C(C)(C)[C@H]4CC(=O)[C@@]3(C2)[C@@H]1OC(C)=O	2356525186	VTAYJHOHGSJXDY-UGEFJUQQSA-N	476.566	2.750	30	1	JFEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@]4(O)[C@@H](C(=O)O[C@@H](C)[C@H]4C)[C@H]3C2=CO1	2356540085	LNHWUFUMZSBRBY-IQNGTTJASA-N	450.915	2.724	30	1	JFEF	
C=C[C@@]1(C)CC[C@H]2[C@@]3(C)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CCC(C)(C)[C@H]3CC[C@@]2(C)O1	2356736995	IQPDQUKPQATWOQ-JJVHWGJTSA-N	468.631	2.538	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC3CCN(C(=O)C4CC4)CC3)C(=O)[C@]12C	2356762593	HGBOMQGPXXOHPD-HHHXNRCGSA-N	494.544	2.559	30	1	JFEF	
CCCCCCCCCCCC(=O)NCCCC(=O)N[C@H](CCC[C@H](N)C(=O)O)C(=O)O	66113580	FTNNAQVNOZTWGK-RBUKOAKNSA-N	457.612	2.955	30	1	JFEF	
O=C(Cc1ccncc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1	95873793	QJCCUDVLOVAXDW-REUBFRLUSA-N	473.617	2.732	30	1	JFEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c([C@H](N)C(=O)O)cc1OC	587877633	DCRPPQOWWLHGOE-FQEVSTJZSA-N	451.306	2.805	30	1	JFEF	
C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)C(=O)[C@@](C)(O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356515967	HJBKBQBBQXJUTM-IUYCQTJWSA-N	463.574	2.555	30	1	JFEF	
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc(Cl)cc2)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	96935441	FDVIZCYSAQAUFL-YYTDSSBASA-N	473.312	2.972	30	1	JFEF	
CC(=O)OC[C@@]12C(=O)[C@H]3OC(=O)[C@](C[C@H](OC(C)=O)c4ccoc4)([C@@H]3C)[C@@H]1CCC[C@]21CO1	103292273	LMLJFCIRTLQZHG-BLWGYXJSSA-N	460.479	2.523	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)C1	2356345362	ONOYEGAYNUISOH-OOTFQSRFSA-N	484.589	2.627	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95716825	QGCSULGXLRXSEW-MZLICYQSSA-N	499.633	2.774	30	1	JFEF	
CC1(C)O[C@H]2CC(=O)OC[C@]23C1=C(O)C(=O)[C@@]1(C)[C@@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312	103886919	SNGHLUWTFLYPMT-GUYVHGTMSA-N	484.501	2.943	30	1	JFEF	
C[C@H](O)[C@]1(C2=CNc3nc(N)nc(O)c3N2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963187037	HGKZIMPXHLVBBT-GTQUEGJOSA-N	455.522	2.842	30	1	JFEF	
COc1cc(C=NN2CC(=O)N3CCc4c([nH]c5ccccc45)[C@@]3(C)C2=O)cc(OC)c1OC	2356436195	DUZZNIANLKVXTR-VWLOTQADSA-N	462.506	2.670	30	1	JFEF	
COC(=O)c1c(NC(=O)[C@@H]2S/C(=N\C3CCCCC3)C(C(N)=O)=C2N)sc2c1CCCC2	104089228	BSBMHYJURPIVPA-PVCXERSVSA-N	476.624	2.897	30	3	JFEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)C(C)(C)[C@H]1C[C@@H]3OC(C)=O	49867535	QKHLDQYQFFOBAK-VCGKDBAHSA-N	476.566	2.750	30	1	JFEF	biogenic,in-vitro
CSC[C@@H](/N=C(\C)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)C(=O)O	621430944	RXGPATJXJVJWPV-PGAXFDKSSA-N	461.492	2.815	30	1	JFEF	
CN=c1[nH]c(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1-c1ccc(C(=O)OC)s1	1857556346	ISWRRJSMALZIJO-AWEZNQCLSA-N	465.539	2.596	30	1	JFEF	
CN1C[C@@H](NC(=O)c2ccc(C#N)cc2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O	2356302293	QUPUYRNWKOVHNH-KNQAVFIVSA-N	468.504	2.900	30	1	JFEF	
CC(=O)O[C@@H]1C=C([C@@H]2C[C@@H]3O[C@]3(CC[C@@H]3C(C)(C)CCC[C@]3(C)O)C(=O)O2)[C@@H](OC(C)=O)O1	2356483822	ZBQUIDQAXZXDFS-JLXZOPBJSA-N	466.527	2.532	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@@H]2O[C@]23[C@@]1(C)CC[C@@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@H]2C(C)(C)C(=O)CC[C@]12C	3978396	CDTMPWYDQKWYFT-QANZSIJBSA-N	476.566	2.992	30	3	JFEF	in-vitro
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701843	VGIKUUFPOPGEGA-QZMQVMSPSA-N	462.550	2.709	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)Oc2ncc(C#CC3CC3)cc2C1=O	95715862	KWVOKXPADUVRHD-YDIMBITNSA-N	461.562	2.835	30	1	JFEF	
CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(/N=C/c5cc(Br)ccc5O)c4)O[C@@H]3[C@H]2O1	653887948	DLODHNRAMVGCFT-NLAXMACZSA-N	474.116	2.892	30	1	JFEF	
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	2356567144	IXTCZMJQGGONPY-JKHPHBEFSA-N	468.537	2.981	30	1	JFEF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNCc3ccccn3)C(=O)C[C@@H]1C)C2=O	2356766109	KQFJTJOCNWZXTQ-DAOPMYJZSA-N	456.882	2.918	30	1	JFEF	
O=C(NO)c1c(S(=O)(=O)N2CCC(Oc3ccc(C(F)(F)F)cc3)CC2)ccc2c1OCO2	589983	ZJECTIJIWXIEHB-UHFFFAOYSA-N	488.440	2.785	30	1	JFEF	
O=C1COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc2N1CC#CI	34631741	XUSWQGLHIJVVTP-UHFFFAOYSA-N	476.201	2.748	30	1	JFEF	
N#CCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	82197205	SSYTZTBJKLPPFF-RPWUZVMVSA-N	492.576	2.562	30	1	JFEF	
CCOC(=O)c1c(-c2ccccc2)c(C#N)c(=O)n(-n2c(C)nc3ccc(C)cc3c2=O)c1N	84713716	JWKZCLPDOWWBJO-UHFFFAOYSA-N	455.474	2.784	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(OC(=O)c2ccc(OC)c(OC)c2)[C@H]67)[C@@H]1O	101453770	CEWNTNUOVMMJKZ-FBNDRZQGSA-N	493.600	2.995	30	1	JFEF	
COC1=CC(=O)c2c(cc(OC)c([C@H](C)C3=C(O)C(=O)c4cc(O)cc(O)c4C3=O)c2O)C1=O	103031226	MAEVCIMUNLFRGU-QMMMGPOBSA-N	466.398	2.716	30	1	JFEF	
Cn1nc(-c2nc3cc(C#N)cc(Br)c3[nH]2)c(I)c1C(=O)O	587180503	SLMUUUAYGKKIKV-UHFFFAOYSA-N	472.040	2.900	30	1	JFEF	
Nc1c(Br)cc(S(N)(=O)=O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587895031	BUMMHUYBLJAVII-UHFFFAOYSA-N	491.194	2.696	30	1	JFEF	
C=C1CCN(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1	653848289	IDYCVAWGTBFQGN-QHCPKHFHSA-N	468.548	2.704	30	1	JFEF	
CN1CC(=O)OB(c2ccc([C@@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)s2)OC(=O)C1	963194042	SKFKNBBIFKCPJR-RLWLMLJZSA-N	485.374	2.687	30	1	JFEF	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	95099314	WVMINIQLCDVTLH-ODVLZBIOSA-N	488.621	2.548	30	1	JFEF	biogenic,in-vitro
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)cccc2c(=O)n1-c1cc(F)cc(F)c1	209554163	LNBHXTDMECEMLZ-VIFPVBQESA-N	452.400	2.802	30	1	JFEF	
Cc1ccoc1C(=O)Nc1cccc(C#Cc2cc(C(=O)N=[S@@](C)(=O)CCCO)cnc2N)c1	1772600711	WDAUPYUCCOMTQC-UMSFTDKQSA-N	480.546	2.838	30	1	JFEF	
C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@H](OC(C)=O)[C@]1(O)[C@H](C=C(C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]1C	2356490993	BTUXYSHCOAGREH-AQUIXZCZSA-N	492.565	2.787	30	1	JFEF	
CC=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C=C(CO)CCC=C(CC=O)[C@H]1OCC)OC(=O)[C@@H]2COCC	2356528507	XSMADOOHQNZIPC-YSFPZDHXSA-N	464.555	2.692	30	1	JFEF	
C=C(C)[C@@H]1COc2c(C)cc3oc4c([C@H](O)[C@@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O	2356785623	ALFVOQJWLAVUQQ-SKDCKSNHSA-N	456.491	2.744	30	1	JFEF	
COC1=CC=C/C(=C\NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])C1=O	103770136	QWRQJVFHQDZZBP-OUKQBFOZSA-N	486.462	2.563	30	3	JFEF	
CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCC#N)cc1	4041874	UMSPNXPXUQCCTQ-FPOVZHCZSA-N	451.439	2.511	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95708313	GLHHVANOTADRJB-YCRNBWNJSA-N	464.566	2.621	30	1	JFEF	
CC(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccc5c(c4)OCO5)C[C@@H]23)cc1	95798121	HOROQZCWPGBNAR-MCEYFSPLSA-N	460.530	2.624	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C\C=C\[C@@H]2O[C@H]3C[C@@H](C)O[C@H]3[C@@H]2O)C(=O)N1C	104353057	UIINQEVAMDOHAP-NIUNKPOISA-N	455.551	2.951	30	1	JFEF	in-man
N#C[C@H](Cc1ccc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219296028	KFKUTDHWQWJWKQ-AANQFLQQSA-N	476.552	2.656	30	1	JFEF	
CC[C@H](C)C(=O)O[C@]12[C@H](OC(C)=O)[C@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@@H]3[C@@H]1C2(C)C	2356337435	VLQRBYYAEZBEJX-LNQYOHNESA-N	474.594	2.983	30	1	JFEF	
CC(C)(C)C(=O)[C@H](C(=O)OCc1ccccc1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1C=O	28713322	RZTNSTUPWUPLQQ-YUMYIRISSA-N	492.528	2.685	30	1	JFEF	
CC(C)C[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O	221368930	JPCYMDRIUQGJPE-SFTDATJTSA-N	473.529	2.839	30	1	JFEF	
COc1cc(N2C3=C(C(=O)CC(C)(C)C3)[C@]3(O)C(=O)c4ccccc4[C@]23O)cc(OC)c1OC	299857306	FGEZQCSOFCJVLG-IZZNHLLZSA-N	465.502	2.948	30	1	JFEF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)nc(C#N)c2[nH]1	586935321	HOEWRLKEKHDZRP-GFCCVEGCSA-N	488.378	2.591	30	1	JFEF	
COc1ccc(/C(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)=N\N)cc1	1911583846	GGJBBDBPKLBTRY-IADYIPOJSA-N	493.539	2.667	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]12C	2356624462	DBPVCDGZGLHSOK-DNSRLNKUSA-N	484.589	2.771	30	1	JFEF	
C#CCCCn1c(Cc2cc3c(cc2I)OCO3)nc2c(N)nc(F)nc21	13679201	WGCZSSWSEAXTCL-UHFFFAOYSA-N	479.253	2.885	30	1	JFEF	
CC[C@@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NCCCS	22936601	OKDGSNFZCCWNIF-BVOGOJNSSA-N	469.717	2.834	30	1	JFEF	
C[C@H](NS(=O)(=O)c1ccccc1Br)C1=CC(=O)c2c(O)ccc(O)c2C1=O	40934046	PXNVOMFORWKQIL-VIFPVBQESA-N	452.282	2.533	30	1	JFEF	
CC1=C(C)C(=O)O[C@]2(C1)O[C@@]1(O)C[C@H]3[C@@H](C[C@@H](O)C4=CC=CC(=O)[C@@]43C)[C@@H]3CC[C@@](O)([C@@H]2C)[C@]31C	40975284	QWEIHMIYLYYENY-CXDIKLOLSA-N	484.589	2.941	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCC3CCCC3)cc1)[C@@H]2CO	95795445	NAUONXSUQMPPJH-QQNWGBJXSA-N	457.574	2.754	30	1	JFEF	
COc1ccc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1O	1857618989	CILJBVAHTYKDOI-OMUDAWCKSA-N	497.555	2.508	30	1	JFEF	
CN1c2ccccc2[C@@]23C[C@H]4C(=O)N5[C@@H]6N(C[C@]7(C)O[C@@H]7C2)c2ccccc2[C@@]6(C)C[C@@H]5C(=O)N4[C@H]13	2356438688	PDJPTLULWLWJLP-MAAFTRERSA-N	482.584	2.581	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](C[C@H](O)[C@]1(O)CCNC(=N)NC)[C@]2(C)O	2356621341	XLNMQNXWSSPYRE-PSGIVZBKSA-N	480.653	2.926	30	1	JFEF	
C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)NCCO	61948666	UJHXKNYJAPBSQD-GIWBLDEGSA-N	474.573	2.786	30	3	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CN(C)CC[C@H]3C(=O)NO)cc2)c2ccccc2n1	6013425	ZLXSMXRIMOZSHG-WMZHIEFXSA-N	483.590	2.969	30	1	JFEF	
C[C@@](Cc1ccc(OCCN2CCCCC2)cc1)(C(=O)NO)S(=O)(=O)c1cccs1	13520944	JEALYKJUQQXXBO-OAQYLSRUSA-N	452.598	2.893	30	1	JFEF	
Cn1cncc1[C@](O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1ccc3c(c1)OCO3)c(=O)n2C	14955684	JSIKSPRXXVOKDE-MHZLTWQESA-N	479.496	2.947	30	1	JFEF	
COc1ccc2ncc(C#N)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1	45302942	DDWWEIKSGZBNMN-UHFFFAOYSA-N	489.605	2.746	30	1	JFEF	
C=CCOCCc1cc(Cl)c(Cc2ccc(CC)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	49808236	LXRBEMFSANYZLV-RTJMFUJLSA-N	476.997	2.753	30	1	JFEF	
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1	95559802	VPXSNNQNVYWAFZ-UPVQGACJSA-N	485.588	2.785	30	1	JFEF	
COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C2CC2)O3)c1	95701797	ZUMAXLOXVUNOOH-CEYNDMKZSA-N	491.588	2.579	30	1	JFEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]12C	2356306263	IUHXQFZAXDVYTB-VXOVCIJOSA-N	462.627	2.937	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=CCC[C@](O)(COC(C)=O)[C@H](OC(C)=O)C[C@H]12	2356664856	KOXLNTVHCAHJPE-HGUQERDASA-N	450.528	2.528	30	1	JFEF	
CSc1c2sc(C3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)cn2c[n+]1Cc1ccc(C#N)cc1	40846389	JVWHRDQWSLRXFE-AUECHSEWSA-O	495.606	2.583	30	1	JFEF	
COCCCNc1ncc(C(=O)N(CCC#N)CCC#N)c(-c2cc(OC)c(OC)c(OC)c2)n1	82143616	UETSTWOQJTUFRB-UHFFFAOYSA-N	482.541	2.887	30	1	JFEF	
CC1(C)O[C@H]2CC(=O)OC[C@]23C1=C(O)C(=O)[C@@]1(C)[C@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312	103886915	SNGHLUWTFLYPMT-GOURUZDKSA-N	484.501	2.943	30	1	JFEF	
CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C)C(=O)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1	167440105	WTZBKPPOAGVOMK-UHFFFAOYSA-N	492.942	2.790	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc4c(cc3[nH]2)NC(=O)CC4)cc1	586958821	LSAFHKSAUOGXIT-UHFFFAOYSA-N	459.524	2.695	30	1	JFEF	
COC(=O)CC[C@H](C(=O)NO)N1CCNc2cc(OCc3cc(OC)cc(OC)c3)ccc2S1	1772640891	GLFWXRNYTLOVNM-HXUWFJFHSA-N	491.566	2.845	30	1	JFEF	
CN[C@@H](CCO)Oc1c2cc(cc1OC)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	2356372530	HBZIVGGOYXZWRG-QFQXNSOFSA-N	497.588	2.509	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)[C@@H](O)O1)[C@]1(O)CC[C@@]2(O)[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356581730	IRLUDYODCCYSBX-VNUKHGMZSA-N	488.621	2.643	30	1	JFEF	
C=C1C=C[C@@H]2[C@@H]1C[C@@H]1C=CCCC(=O)C3=C(O)N[C@@H](C3=O)[C@@H](O)CCNC(=O)C=CC=CC[C@H]12	2356853437	RGKZZUZGYWAEMN-CQLSKIDHSA-N	464.562	2.580	30	1	JFEF	
CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)c1cn([C@@H]3COC[C@@H]3O)nn1)C2	8035752	MBKRDABNWIGZTQ-QPFDMSRVSA-N	456.591	2.632	30	1	JFEF	
N=C(NN)c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(O)C2CCCC2)cc1	27720504	XXZWYOWYYLLOLZ-QHCPKHFHSA-N	495.605	2.678	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C	82165423	PQQPMCMFWSLDKO-FYYLOGMGSA-N	470.614	2.506	30	1	JFEF	
COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2CN)cc1	84690665	SWMZSFDNNKGMOZ-ZSRJEKJFSA-N	495.511	2.545	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	119311364	IBJZGHYOMSKIJB-QGDLDJLSSA-N	486.605	2.514	30	1	JFEF	in-man
CC1=C(CO)C[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@H]5O[C@H]5C(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O	2356617755	PZOXBHIFVFJKSK-ZZXGQGJCSA-N	486.605	2.564	30	1	JFEF	
CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@H](CCc2ccc(O)c(OCCC=O)c2)OC(C)=O)CC[C@H]1C	2356712920	RZFKLJSATYXVMQ-GOBSUPISSA-N	491.629	2.771	30	1	JFEF	
N#CCNC(=O)C1(NC(=O)c2ccc(-c3csc(CN4CCOCC4)n3)cc2)CCCCC1	13676364	DSANAVRTRJWZMT-UHFFFAOYSA-N	467.595	2.715	30	1	JFEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOc1ccccc1)CC(=O)NO	13741989	RRLGEVWMENCJGJ-IRLDBZIGSA-N	455.555	2.611	30	1	JFEF	
C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CCCCC1)O2	95703250	PFFMDVLFLZXIRO-FDGPYGQJSA-N	457.615	2.546	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2	95709800	LNJUYTBHYGPGFC-CZSZKKDXSA-N	492.620	2.795	30	1	JFEF	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@@H]2[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@H](CO)N12	95868486	CSLNUMFRHDPNID-FULLSBAXSA-N	486.593	2.641	30	1	JFEF	
COc1ccc([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c(C#N)c1	963688768	VSFFTSSBOZTASD-SDHOMARFSA-N	471.513	2.688	30	1	JFEF	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCSCC4)cn3)c(F)c2)C(=O)O1	1857564728	SNNMYCDATIPUBP-XIMCHAMWSA-N	457.531	2.732	30	1	JFEF	
CC(C)(CS(=O)(=O)c1ccc(-c2ccc(C(C)(C)C)nc2)cc1)C(=O)N[C@H](C#N)CC(N)=O	1857595644	XKEUBOPSBXBIEK-SFHVURJKSA-N	470.595	2.730	30	1	JFEF	
Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3ccc(N4C[C@@H]5CC[C@H](C4)N5)c(C#N)c3)sc2n1	1857613150	IUDBVIYRVHSGCE-DOPJRALCSA-N	461.595	2.928	30	1	JFEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CN1CCO	2356411957	CZNRWTXPKFAZAT-AUIDAWSYSA-N	475.969	2.938	30	1	JFEF	
COC(=O)C[C@@H]1C(C)(C)C(=O)C=C2O[C@@H]3[C@H]([C@@]21C)[C@](C)(O)[C@]12O[C@@H]1C[C@H](c1ccoc1)[C@@]2(C)[C@H]3O	2356599856	OVAPPYLGTATCGD-LQSXXZEASA-N	486.561	2.730	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccc(C)cc3)CC2)cc1	34801899	KRGBAILWDVNOCW-UHFFFAOYSA-N	484.574	2.599	30	1	JFEF	
Cc1cc2c(F)c(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1	43014685	DFGPFWAKSBDDFK-SFHVURJKSA-N	454.506	2.722	30	1	JFEF	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	253854661	RWKMFNKALGKSFN-INFTZINBSA-N	480.504	2.739	30	1	JFEF	
COCOc1cc(O)c2c(c1)O[C@@]13C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]3(C/C=C(\C)CO)C4=O)C2=O	1857554264	HUHAXKGOIVOIQG-ZJTHIKTQSA-N	456.491	2.710	30	1	JFEF	
C[C@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N=c3[nH]nc(-c4cccc(C#N)c4)o3)cc2)C1	1857632772	QYEQOITWQOHMCC-IYBDPMFKSA-N	465.535	2.949	30	1	JFEF	
COc1cnccc1C(=O)N[C@H](N/C(=N/C#N)Nc1ccc(Cl)nc1)C(C)(Cl)Cl	28866461	AESZSGCXHOXOAR-OAHLLOKOSA-N	456.721	2.927	30	1	JFEF	
C=CCN1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1	28970865	LTTCBUYMSJTDLT-FXELSEDVSA-N	497.460	2.935	30	1	JFEF	
CCOC(=O)c1cc(C#N)c(N2CC(/C(O)=N/S(=O)(=O)Cc3ccc(F)cc3)C2)nc1C	34845455	GKUTXOAQZPNFCB-UHFFFAOYSA-N	460.487	2.500	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2c(C)n(C)c3ccc(OC)cc23)C(=O)O)cc1	40973633	YRFZCPGAWONMLD-JOCHJYFZSA-N	470.547	2.872	30	1	JFEF	
CCOc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)ccc1O	95558301	ZXEQPAJHAFRNAO-ROTLSHHCSA-N	482.928	2.686	30	1	JFEF	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95797134	RFRREKCMRAAOSC-GSLIJJQTSA-N	470.504	2.824	30	1	JFEF	
O=C(NO)C1(COc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)CCC(O)CC1	299825073	VTBIHJZAQLMWMR-UHFFFAOYSA-N	464.562	2.724	30	1	JFEF	
N#Cc1ccc(F)c2nc([C@@H](Nc3nc(N)nc(N)c3Cl)C3CC3)n(-c3cccnc3)c(=O)c12	1772588407	NHZVHHAMKTUMFU-INIZCTEOSA-N	477.891	2.962	30	1	JFEF	
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	2356567145	IXTCZMJQGGONPY-NRCNAPLESA-N	468.537	2.981	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@H]1CCC1=CCNC(N)=C1)C3	2356838687	MCCITKMZIALTKW-UNVFRBQDSA-N	482.533	2.700	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3[C@@H](C(=O)NO)CCN3C)cc2)c2ccccc2n1	28372150	QPQUYVHWOXJEPM-GMAHTHKFSA-N	469.563	2.722	30	1	JFEF	
C=CCN1[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)C(=O)[C@@H](C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1	28970875	LTTCBUYMSJTDLT-XSDIEEQYSA-N	497.460	2.935	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2ncc(-c3cccc(C#N)c3)cc2C1=O	95701840	VGIKUUFPOPGEGA-SAHWJRBASA-N	462.550	2.709	30	1	JFEF	
C#C[C@@H]1C[C@H]2O[C@]23C(=C)[C@@H]2[C@@H](OC(=O)C=C[C@@]2(C)[C@H]2CC(=O)OC2(C)C)[C@H](OC(C)=O)[C@@]13C	103289576	YFCUVAYFQIBMMW-TYHYTBNYSA-N	454.519	2.731	30	1	JFEF	
CN[C@@H](C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2cc(F)cc(F)c2)n1	1772607023	ANPZZTBOYZYRBL-AWEZNQCLSA-N	461.476	2.958	30	1	JFEF	
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)N[C@@H]1CCc2nc(N)sc2C1	1772653037	VBSOHCNYBZYDMG-OAHLLOKOSA-N	473.566	2.833	30	1	JFEF	
C[C@H](C1=CC[C@]23O[C@]2(CC[C@@H]2C3=CC(=O)[C@]3(O)CC=CC(=O)[C@]23C)C1)[C@@H]1C[C@]2(C)O[C@@]2(C)[C@@H](O)O1	2356573320	JFHZMJFPQYRXLJ-FTVZYFQWSA-N	482.573	2.691	30	1	JFEF	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@H]2[C@@H]1O	2356816329	CZZJQXDFZGNJQI-OFKJJQPZSA-N	475.659	2.704	30	1	JFEF	
O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](S)Cc1ccccc1	12504054	GIVBBFGMRNXKPE-HJOGWXRNSA-N	492.597	2.773	30	1	JFEF	in-vivo
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701848	IBBGCNGNYXQADK-UMEGOILYSA-N	475.589	2.764	30	1	JFEF	
CNc1nc2c(CCNCC3CCC(C#Cc4cccnc4)CC3)c3nc(N)[nH]c(=O)c3cc2[nH]1	98207876	UUKLQSWLBLNLAR-UHFFFAOYSA-N	470.581	2.809	30	1	JFEF	in-vitro
CC(C)CC(=O)O[C@H]1C=C2C(COC(=O)CC(C)(C)O)=CO[C@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2	100777241	QHYRSOLVOPZTHU-KWQRXZIBSA-N	480.554	2.803	30	1	JFEF	endogenous,in-man
C=C1CO[C@]2(O)[C@H]1C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)[C@@](O)(CO)C[C@@H](C)C[C@@H](C)CC)[C@]13O[C@H]23	169339357	MMGJJGNQFININV-FFQUFJTHSA-N	466.615	2.953	30	1	JFEF	
N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(C(=O)NO)CC4)cc3)n2)cc1	1857751575	QJRBRLFSXAZASV-UHFFFAOYSA-N	471.521	2.862	30	1	JFEF	
CC1=C[C@H](CNS(=O)(=O)c2cccc(C#N)c2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1	2356311404	NEEUPOZTFXPNKA-ZDXQCDESSA-N	472.655	2.855	30	1	JFEF	
CC=CC1=CC2=CC(=O)[C@](C)(O)[C@H](OC(=O)c3c(C)cc(OC(C)=O)cc3OC(C)=O)[C@@H]2CO1	2356844632	NXLMHOLOJDQHPH-NIDLKEISSA-N	470.474	2.738	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701317	ACUKAQUBKAJPEQ-PNCHPQGNSA-N	453.583	2.712	30	1	JFEF	
CCCN(C)C[C@@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95729959	OLEULROXDBOBLY-ROKPMTFOSA-N	471.623	2.592	30	1	JFEF	
CCCCCCCCCCCCCCCCOC[C@@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N	1857640859	ZWAUFORCAHZRDB-VRVGQERDSA-N	476.699	2.595	30	1	JFEF	
CCC/N=C1\S/C(=C\c2ccc(C(=O)OC[C@@H](O)CO)cc2)C(=O)N1c1ccccc1O	1857652498	XXZKHUSSFZKOKF-AVQNJVBISA-N	456.520	2.789	30	1	JFEF	
C=C1[C@H]2C[C@]3(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C3[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@H]1O	2356421435	KJVAMHNZXLWKTC-WYBBKXSASA-N	478.582	2.996	30	1	JFEF	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@H]5O[C@H]5C(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356515786	ZTIAIZCUUGPRQU-VJCZUHSQSA-N	486.605	2.564	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356564928	IYJCHCJFKFPISJ-JWWJDPSYSA-N	486.605	2.610	30	1	JFEF	
C[C@@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1	103740459	REASRCOIQSZCON-PQIZCFMPSA-N	493.516	2.672	30	3	JFEF	
CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4ccc(C#N)cc4)cc3C(=O)N2C)O1	95893178	WEQMSGPPXPWAGN-KAGYGMCKSA-N	477.521	2.719	30	1	JFEF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccc(C#N)cc4[nH]3)cccc12	586937820	UOZAJENOPDJAPE-IBGZPJMESA-N	462.535	2.549	30	1	JFEF	
CN(C)c1ccc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1C#N	963669362	UMQCBDUKTVVLBM-RNXOBYDBSA-N	484.556	2.827	30	1	JFEF	
CCC[C@H](C(=O)c1cc([C@H](C(C)=O)C(C)C)c(O)c(C=O)c1O)[C@@H]1C[C@H](O)[C@]2(O[C@H]2CC)[C@H](O)O1	2356482846	ULSKFTPQAMQIIS-HBSZSWJZSA-N	492.565	2.854	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@H](O)[C@]34CC[C@H]5[C@@H](C[C@@H]6O[C@@]67[C@H](O)C=CC(=O)[C@]57C)[C@@H]3CC[C@H]42)C1	2356506723	JAQPZFGKYMQWIT-GQYGZUCJSA-N	484.589	2.832	30	1	JFEF	
C=C1[C@@H]2CC(=O)[C@@H]3[C@@](C2)([C@@H]1OC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@H]1C(C)(C)[C@@H](OC(C)=O)CC[C@]13C	95914768	MAYOCSMGZOMXFS-CAINQROWSA-N	476.566	2.750	30	1	JFEF	biogenic,in-vitro
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1C#CC(C)(C)NC(=O)N1CCOCC1	473086949	DMCPDWIOTIBIEG-UHFFFAOYSA-N	484.553	2.798	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](C)CCC[C@@](C)(O)[C@@H]3CC[C@](C)(OC(C)=O)[C@@H](C[C@H]12)O3	2356688554	DTSWFOFFGOCDHK-FGBPBLCISA-N	452.544	2.846	30	1	JFEF	
C=C(C)C(=O)CC[C@H](C)[C@@H]1CC[C@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CCC(C)=C[C@@]12C	2356800686	RDBHVMQWIPRIFR-AIXBQWIXSA-N	480.642	2.896	30	1	JFEF	
C[C@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1	103740456	REASRCOIQSZCON-BTWJPXAMSA-N	493.516	2.672	30	3	JFEF	
N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)OCc3ccc4c(c3)OCO4)CC2)cc1	13444543	MQBSRXJKDKCOAM-UHFFFAOYSA-N	459.506	2.986	30	1	JFEF	
C=C1CO[C@]2(O)[C@H]1C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)[C@](O)(CO)C[C@@H](C)C[C@H](C)CC)[C@]13O[C@H]23	49784332	MMGJJGNQFININV-AXEREUPESA-N	466.615	2.953	30	1	JFEF	
COc1ccc(C#Cc2ccc([C@H]3[C@H]4CN(C(=O)c5ccccc5)CC(=O)N4[C@H]3CO)cc2)cc1	95866321	DYIHOLPIVYCNJT-PBWSGDRGSA-N	466.537	2.906	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CCN(C)C)cc3)[C@@H]2C1	95877119	OWCQDSOVMCWDRH-WEWMWRJBSA-N	481.662	2.522	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C\C=C\[C@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	100773597	UIINQEVAMDOHAP-OBMBETILSA-N	455.551	2.951	30	1	JFEF	endogenous,in-man
Cc1nc2ccccc2n1Cc1c(C(N)=O)nc2n1CCOc1ccc(C#CC(C)(C)O)cc1-2	215754546	ZAWZQBVQRJSQBE-UHFFFAOYSA-N	455.518	2.870	30	1	JFEF	
C=CCOc1ccc([C@@H]2[C@H](C(=O)OC)C(=O)C[C@@](O)(c3ccccc3)[C@H]2C(=O)OC)cc1OC	263596249	FKUGPXAADQCKAD-ICLZECGLSA-N	468.502	2.783	30	1	JFEF	
C[C@@H]([C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C)[C@H](O)CCC(C)(C)O	2356412038	GDSSFVCRVUQMRG-GELJTJDZSA-N	462.627	2.947	30	1	JFEF	
C=C1CO[C@]2(O)C[C@H](C)[C@@H]3C[C@H](O)[C@](C)(O)[C@H](OC(=O)CCCCCCCCC)[C@H]3[C@]12O	2356454359	IXJCXBMYVAABOI-ZYJHKOQQSA-N	454.604	2.833	30	1	JFEF	
O=C(CC[C@]1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N=C1NNNN1	49089802	PKPQLLBQJIRCMS-JOCHJYFZSA-N	455.950	2.686	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C	95709527	WRJDHBFDXBLPSV-IUKKYPGJSA-N	460.571	2.556	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccccn1	95726497	LBPMIICUTGGRBI-DFIYOIEZSA-N	483.634	2.744	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@@](O)(C(C)C)C[C@H]2OC(C)=O	2356475362	YYDGJPCYIUPVBW-XGMVDYFUSA-N	452.544	2.702	30	1	JFEF	
C[C@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@]1(O)CC[C@@]2(O)[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356616276	VDCIPKUZTPZQCX-MNABXIOKSA-N	486.605	2.851	30	1	JFEF	
CC[C@@H]1O[C@@]12[C@@H](O)O[C@@H]([C@H](C(=O)c1cc([C@H](OC)C(C)C)c(O)c(C=O)c1O)C(C)C)C[C@H]2O	2356712917	RZDDSTARNVCULQ-WUUINNQXSA-N	480.554	2.725	30	1	JFEF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)[C@H](C)S)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	253637774	LCNWKJSQAZGQOZ-ZJQURUERSA-N	472.607	2.822	30	1	JFEF	
CC1(C)C[C@@H]2C(=O)N[C@H](C(=O)NC3(C#N)CC3)Cc3ccc(c(Cl)c3)OCC=CCCN2C1	1857744305	YQNUJUMKAQIILV-VQTJNVASSA-N	471.001	2.979	30	1	JFEF	
CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=CC(=O)[C@]2(O)COC(=O)CC(C)C	2356402650	MRPSUOHFAHSYOP-ISJGIBHGSA-N	480.554	2.851	30	1	JFEF	
CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1	38270392	VOYWXVODQDUTJD-UHFFFAOYSA-N	497.573	2.782	30	1	JFEF	
C[C@H]1C[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C	42835527	ODFGLJQOCBLUPX-OYPRWCHFSA-N	488.621	2.546	30	1	JFEF	biogenic,in-vitro
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O	44359793	QEMZXZKSAIPCKG-INVVOPRQSA-N	476.566	2.750	30	1	JFEF	biogenic,in-vitro
C=CC[C@@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21	28882570	GQABSLKKOHALCN-JOCHJYFZSA-N	487.559	2.957	30	1	JFEF	
CC(C)=CC(=O)O[C@@H]1/C=C\[C@@](C)(CC[C@@H](O)C(C)(C)O)C/C=C(/CO)C(=O)/C=C\[C@@]1(C)O	169292363	GFAQUYIQNBAVAL-GTYDMPCZSA-N	450.572	2.538	30	1	JFEF	
C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc(S(C)(=O)=O)cc1	254014532	XXDRZQMHLFUODB-NQPSQSRYSA-N	491.562	2.916	30	1	JFEF	
C[C@H](O)Nc1cc(Cl)ccc1/C=N/NC(=N)N/N=C/c1ccc(Cl)cc1N[C@H](C)O	653729611	VDWOHTVUFVQRBP-XRIIBFBVSA-N	452.346	2.976	30	1	JFEF	
N#CC1(NC(=O)[C@H](Cc2ccccc2Cl)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1	1772609365	HVCLOYWKQKXGJC-SFHVURJKSA-N	452.877	2.573	30	1	JFEF	
N#Cc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1	2356286331	KMGYTISOXPIYMJ-ABMICEGHSA-N	486.620	2.671	30	1	JFEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CCC(C)(C)[C@@H]1COC(C)=O	2356485628	NTUFNQHMUNCGDR-KXBAYDGVSA-N	490.549	2.544	30	1	JFEF	
CC(=O)NCCc1cc(Br)c(OCC[C@H](C(=O)O)[N+](C)(C)C)c(Br)c1	14612126	YHNIEBZNGPLHJU-OAHLLOKOSA-O	481.205	2.819	30	1	JFEF	
N#Cc1ccc(COc2ccc3cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc3c2)cc1	16052548	PUHRQSFXADUGJW-OAQYLSRUSA-N	468.487	2.887	30	1	JFEF	in-vivo
O=C1Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2/C1=N/Nc1ccc(C(=O)O)cc1	40424764	DKJVMTDWMHMIDC-UHFFFAOYSA-N	468.466	2.771	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N(C)CCN3CCCC3=O)c(OC)c2)c1C#Cc1ccc(N)nc1	148585589	RYPOAGJTYFUBSG-UHFFFAOYSA-N	498.587	2.786	30	1	JFEF	
C=CCO[C@@H]1[C@H](OC(C)=O)[C@H](Oc2ccc(OC)cc2)O[C@@H](COCc2ccccc2)[C@H]1O	169333083	JLGMCRMTJVXVPR-VMAPGKTHSA-N	458.507	2.880	30	1	JFEF	
Cc1cccc(Cc2noc(COc3ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc3)n2)c1	169686547	TZQANFIXLOGJQP-HSZRJFAPSA-N	473.551	2.789	30	1	JFEF	
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3ncnc3Cc3ccccc3)O[C@@H]1C2	169998109	PQXZVUNEUASEBX-UHSLWEMGSA-N	479.434	2.750	30	1	JFEF	
CCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)C[C@H]1CN	217114893	OLDHJEXGOLOTMJ-VBCFMKPASA-N	454.861	2.563	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(OCCN(C)C)cc3[nH]2)cc1	586959689	SVOFRWYMHDGJMK-UHFFFAOYSA-N	477.583	2.750	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(C(=O)NCCCO)[nH]c1Br	587890728	SLOMGMVILICWIA-UHFFFAOYSA-N	487.181	2.907	30	1	JFEF	
C#CCNC(=O)[C@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1	1772607715	FKAOTJUBDSHIPP-VQIMIIECSA-N	472.973	2.790	30	1	JFEF	
CC1=C[C@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1	2356305595	PHSJXSDCLKMMBB-XJUOHMSHSA-N	459.612	2.940	30	1	JFEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O[C@@H]5OC[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356643968	NUEYXLIGUBUGOA-JOGPQIBGSA-N	450.616	2.626	30	1	JFEF	
C[C@]12C=CC(=NOCC(=O)N3C[C@H](O)C[C@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	2356765575	AKYJOMTULZVOCZ-DICTXSQPSA-N	486.609	2.895	30	1	JFEF	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	40475171	RWPMKFVXMVWXCI-QFFLSEKRSA-N	454.510	2.639	30	1	JFEF	
N#CCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82192509	IFDOCNBICHSHPR-XZOQPEGZSA-N	478.549	2.519	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccn1)O2	95699893	LFAMJYKWWBHGNU-JXALWOEJSA-N	450.583	2.836	30	1	JFEF	
N#Cc1nc(C(=O)NCC(=O)O)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12	169710902	KJGUAAQVEYKPAA-UHFFFAOYSA-N	454.442	2.503	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@]23O[C@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@@H]([C@H]1OC)C2(C)C	2356427455	BIIDYFNATFTPQL-LOJWDOPGSA-N	462.583	2.586	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C[C@H](O)[C@](C)(O)C[C@H](C)CC=C[C@@H]3[C@H]1O	2356503552	LKQNJXBAEOWNOG-OVZUXJCESA-N	467.606	2.570	30	1	JFEF	
Cc1ccc([C@H](NC2=C(N=C3C=CC=C(C(=O)N4CC[C@H](O)C4)C3=O)NSN2)C(C)(C)C)s1	2356704992	PWIHPPLDRSEQFN-LIRRHRJNSA-N	487.651	2.715	30	1	JFEF	
C[N+]1(CCNC(=O)CNC(=O)C[N+](C)(Cc2ccccc2)Cc2ccccc2)CCCCC1	40498395	WPXMBYOIQROYIZ-UHFFFAOYSA-P	452.643	2.696	30	1	JFEF	
COc1ccc([C@H](O)CNC2=CC(=O)c3c(ccn3S(=O)(=O)c3ccc(C)cc3)C2=O)cc1	45284555	CTCXMGSGTHJVIP-JOCHJYFZSA-N	466.515	2.628	30	1	JFEF	
COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)Cc2ccccc2)cc1	72171936	XXGOFMDCIHVYAA-DEOSSOPVSA-N	489.528	2.714	30	1	JFEF	
Cc1ccc(NC(=O)CC[C@H](NC(=O)c2ccc(Br)cc2)C(=O)NCC#N)cc1	82064462	MSSQBTNRXJBGNJ-SFHVURJKSA-N	457.328	2.915	30	1	JFEF	
C=C1CO[C@@]2(O)C[C@@H](C)[C@@H]3C[C@@H](O)[C@](C)(O)[C@H](OC(=O)CCCCCCCCC)[C@H]3[C@@]12O	138839624	IXJCXBMYVAABOI-MCAUGEQQSA-N	454.604	2.833	30	1	JFEF	
C#Cc1cccc(Nc2ncnc3ccc(S(=O)(=O)n4ccc(/C=C/C(=O)NO)c4)cc23)c1	146927571	XGSCWZVQRNHENL-RMKNXTFCSA-N	459.487	2.912	30	1	JFEF	
N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@H]21	2356342643	XMFGBCFXKSKVJY-KCITZHQASA-N	497.451	2.639	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CCC3=C4CC[C@]5(O)[C@H](O)C=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1	2356542959	HEDJQUGJAAFDJP-BVOWMGRHSA-N	486.605	2.658	30	1	JFEF	
COC1=C2[C@@H]3CC[C@@]4(OC(C)=O)[C@@H]5O[C@H]5CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]([C@H]2CCC(=O)OC2)C1=O	2356712253	VMSQDMINICETPR-OTURDPFZSA-N	486.561	2.914	30	1	JFEF	
COc1cccc(O)c1-c1cc(-c2cccc(NC(=O)[C@@H](O)CCC(=O)O)c2)c(C#N)c(N)n1	13488191	UUWIQKFHGFUUNV-IBGZPJMESA-N	462.462	2.748	30	1	JFEF	
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2c(N(C)C)cccc12	27557892	SBRFLKPLBFUQNN-OAHLLOKOSA-N	472.523	2.899	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95700051	MQVORCNLQMAHNV-DNVFCKCGSA-N	476.639	2.721	30	1	JFEF	
COc1cc(O)c2c(c1C(=O)NCc1cc3ccccc3o1)OC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@]12C	169723317	ZEBGZGXPWDLBBS-FQRUVTKNSA-N	475.453	2.968	30	1	JFEF	
CC[C@@H](C)C(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C	473171735	VLQRBYYAEZBEJX-HBLFNFPRSA-N	474.594	2.983	30	1	JFEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)c(Cl)c1	653794080	IOTUGNVCWPZKFZ-KXBFYZLASA-N	495.388	2.697	30	1	JFEF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@H]1[C@@H](C=O)c1ccncn1	963071938	YHXWDXZLKXSWPJ-VHTOSUDKSA-N	480.521	2.979	30	1	JFEF	
COCCNc1cc(NC(=O)N2CCCc3cc([C@@H](C)N(C)C(C)=O)c(C=O)nc32)ncc1C#N	1772629887	XENDLIDSVUNZKM-OAHLLOKOSA-N	479.541	2.743	30	1	JFEF	
CC(C)(C)[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(=O)O	64593810	MCPPWGDCRZSWBJ-XYJFISCASA-N	497.379	2.612	30	3	JFEF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@@H]2C(=O)NCCC#N)c(OC)c1OC	82192215	XOTLXKWHBZYBKN-QTUYYARASA-N	493.560	2.942	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2ncc(C#CCc3ccccc3)cc2C1=O	95701847	IBBGCNGNYXQADK-OHUGHZGNSA-N	475.589	2.764	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1ccncc1)O2	95716618	LSCYCCPXYPDMSB-YOSAUDMPSA-N	478.593	2.549	30	1	JFEF	
CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@@H](c3ccc(C#N)cc3)c3cccnc3)CC2)cc1	103230271	DOTQGOWEPGZREI-DEOSSOPVSA-N	460.559	2.837	30	1	JFEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCc1ccc(-c2cccnc2)cc1)CC(=O)NO	103299545	HQSOVZCSGYFABK-VWNXMTODSA-N	474.561	2.666	30	1	JFEF	
C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12	135739644	BTUXYSHCOAGREH-TWYGUGFWSA-N	492.565	2.787	30	1	JFEF	
C/C=C(/C)C(=O)OC[C@]1(O)C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@H](OC(=O)/C(C)=C\C)C(=O)C=C(C)[C@@H]21	238787389	SOZAZZBFZWENCE-RBTPSBBSSA-N	460.523	2.592	30	1	JFEF	
CC(C)C(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C	253710424	WGSSDMQNVURZHO-UMDMVDDSSA-N	466.521	2.805	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Cl)nc(C#N)c3[nH]2)cc1	586958287	HMMIXEYPSQHNDH-UHFFFAOYSA-N	450.904	2.730	30	1	JFEF	
C=C[C@]1(C)CCC2=C([C@H](O)C(=O)[C@H]3[C@]24C[C@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C)[C@H]1O	2356335247	WUGBPACJIDFLLB-PIYJTVAISA-N	460.567	2.737	30	1	JFEF	
C=C1[C@H](O)[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@]12C	2356808724	ZCWNEJRDYFTTHU-ZNYLXMDZSA-N	462.583	2.815	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](C)[C@@]2(O)[C@H](C=C(CO)C[C@H]3C(=O)C(C)=C[C@H]32)[C@H]2C(C)(C)[C@]21OC(=O)C(C)C	2356816901	DFHAFZIZPJQODZ-VYFNEVQWSA-N	460.567	2.593	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1ccncc1)O2	95709790	LNJUYTBHYGPGFC-DNRQZRRGSA-N	492.620	2.795	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cccc(F)c1)O2	95712267	JKTVVIIFMAUUQJ-BSRJHKFKSA-N	498.555	2.603	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1cccc(F)c1)O2	95712277	JKTVVIIFMAUUQJ-IXFSTUDKSA-N	498.555	2.603	30	1	JFEF	
CC(C)/C(O)=C/C(=O)[C@@]1(C(=O)[C@]2(C)C[C@@H](C(C)(C)O)OC2=O)C[C@@H]2[C@H](CC[C@]2(C)O)[C@@](C)(O)C1	238771428	RVUFPBKHGXMUHA-OQUOYUNUSA-N	480.598	2.624	30	1	JFEF	
Cc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	1772621491	BVEOTPSLZBZHMW-UHFFFAOYSA-N	499.593	2.681	30	1	JFEF	
CO[P@@](C)(=O)N1CCC[C@H](N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)C1	1857563531	MYFFQYCFMVTFQJ-QUPAAXDPSA-N	491.258	2.987	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(COC(=O)CCC(=O)Nc1nc(SC)n[nH]1)=CCC[C@@]1(C)O[C@@H]21	1857744176	HZYXYGJNHKLPQL-XKTJCTHUSA-N	476.555	2.544	30	1	JFEF	
CC=CC=CC(=O)C1=C(O)[C@@]2(C)[C@H]3[C@@H](C(=O)C=CC=CC)C(=O)[C@@]4(C)[C@H]1[C@@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	2356515489	QKIJIRVQUMKMFJ-YZSCUCJCSA-N	496.556	2.627	30	1	JFEF	
C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2ccc(-c3cc(OC)cc(OC)c3)cc21	72114159	ACWFOKGWEGOTTA-NRFANRHFSA-N	461.470	2.760	30	1	JFEF	
CNC(=N)NC[C@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OCCC=O)c2)OC(C)=O)CC[C@H]1C	85628324	RZFKLJSATYXVMQ-PGDPNNLMSA-N	491.629	2.771	30	1	JFEF	biogenic,in-vitro
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95713513	PLLONVJWAPTKGK-IECBHUPTSA-N	496.583	2.890	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95716139	PVURBDJDYXEZPC-SKPFHBQLSA-N	486.638	2.529	30	1	JFEF	
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@@]23N=C(N)N(Cc2ncc(F)cn2)C3=O)C[C@H]1C	144055907	FGMJWLOJKFMCPL-OCRLOTKNSA-N	462.529	2.663	30	1	JFEF	
COC[C@H](C)NC(=O)c1nn(C)cc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1	148526916	VMZOWWBRDXFUAP-ZDUSSCGKSA-N	450.503	2.627	30	1	JFEF	
O=C(O)CCn1cnc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2c1=O	587884630	OYKUAZLGXOQUBB-UHFFFAOYSA-N	458.301	2.888	30	1	JFEF	
CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NC(=O)Nc5cccc(C#N)c5)CO[C@@H]34)n2)cc1	2356874472	YWJYPPOAFGETIG-NAVOZUGXSA-N	485.548	2.850	30	1	JFEF	
C[C@H]1C=C[C@H]2[C@H]3C/C=C\C=C\C(=O)NCC[C@H](O)[C@@H]4NC(=O)/C(=C(\O)CC/C=C/[C@@H]3C[C@H]12)C4=O	42851223	YVLAFZPZBWKPAA-VLGXBQDOSA-N	466.578	2.660	30	1	JFEF	
CC(C)(C)OC(=O)NCCCC(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(CC=O)C1=O	73129712	LJMGJLXKXGNFJE-QHCPKHFHSA-N	478.549	2.817	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(Br)nc3[nH]2)cc1	586958236	HAZOXDMKBJWUGM-UHFFFAOYSA-N	470.345	2.968	30	1	JFEF	
COc1ccc2c(c1)O[C@@]1(c3ccc(C#N)cc3)[C@H](c3ccccc3)[C@@H](C(=O)N(C)C)[C@@H](O)[C@@]21O	1911578733	GPWYZNJMVKQPHW-YQAJTNRGSA-N	470.525	2.905	30	1	JFEF	
CC(=O)O[C@H]1[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]2C[C@@H](O)[C@]3(C)[C@@H]1c1ccc(=O)oc1	2356642433	GZNLDYYHFCFJOU-WHTIAZKESA-N	458.551	2.771	30	1	JFEF	
CC[C@@H]1[C@H](C)C[C@H]2[C@H]3C[C@H]4C=CC(O)=C5C(=O)N[C@@H](C5=O)[C@@H](O)CCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21	2356766046	GVTUJXRGYOLNJB-FBRNSLJSSA-N	494.632	2.986	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@H](O)[C@]34CC[C@H]5[C@@H](C[C@H]6O[C@]67[C@@H](O)C=CC(=O)[C@]57C)[C@@H]3CC[C@@H]42)C1	42808411	JAQPZFGKYMQWIT-NYFPIXRESA-N	484.589	2.832	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95712032	GTSPAKWKCHFBPM-MZLICYQSSA-N	499.633	2.774	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95712246	WFULVDFWQAKLIX-SKPFHBQLSA-N	478.593	2.867	30	1	JFEF	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)c2ccc(F)cc2)CC1	102421831	QMABACVLBNPUDL-WGOQTCKBSA-N	480.500	2.811	30	1	JFEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1c(F)cccc1F	169697481	ZSZOBLZTTUIELQ-UHFFFAOYSA-N	485.516	2.804	30	1	JFEF	
CC[C@H]1CN(C(=O)C2(C#N)CC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc(C)nc3)cc12	261155904	PYPJQYHMDHAZDV-OXJNMPFZSA-N	457.538	2.756	30	1	JFEF	
CSc1nccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(=O)NO)s2)n1	27520747	WYWULSIANADMTA-HNNXBMFYSA-N	462.578	2.548	30	1	JFEF	
CC#Cc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O	28644753	AYSBUNXEYMUPGY-HMAPJEAMSA-N	470.481	2.994	30	1	JFEF	
N#Cc1cccc(COc2ccc3c(c2)CN2C(=O)CN(C4CCN(CCF)CC4)C(=O)[C@H]2C3)c1	473092833	SPOULLGKBNYYEX-RUZDIDTESA-N	476.552	2.667	30	1	JFEF	
CC(=O)OC[C@@]1(C)[C@H]2[C@H](OC(C)=O)C(=O)C(C)=C(CC[C@](C)(O)CCO)[C@@]2(C)CC[C@H]1OC(C)=O	2356628543	XMJCMUGHDGHZBN-FTOXWQSTSA-N	496.597	2.648	30	1	JFEF	
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)[C@H](CO)NC(c2ccccc2)c2ccccc2)CC1	13833190	ZWUBTFGGRMNTAU-UIOOFZCWSA-N	469.589	2.839	30	1	JFEF	
CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2cnc(/C(N)=N\O)cn2)cc1Cl	33972312	NESMGVQBWDEZAO-CQSZACIVSA-N	465.963	2.931	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95701245	OQWDBNXEUOLQNP-SELNLUPBSA-N	476.639	2.865	30	1	JFEF	
C=CCN(Cc1ccccc1)C(=O)[C@H]1N(Cc2ccc(OC)cc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@@]12O3	95785132	BQHVFGDSMGQLNG-SUWSLWCISA-N	488.540	2.645	30	1	JFEF	
O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3(O)CCCC3)cc1)[C@@H]2CO	95875631	BVEYOELXLRZLHX-PBWSGDRGSA-N	473.617	2.732	30	1	JFEF	
C#CCOC(=O)C[C@H]1C(C(=O)OCC#C)=C(N)Oc2cc3c(cc21)-c1cc(OC)cc(OC)c1CO3	653687100	ONACRHBSMHXCET-LJQANCHMSA-N	489.480	2.652	30	1	JFEF	
CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1	2356330710	PWZWGNUVFGTEBA-ISJGIBHGSA-N	466.626	2.981	30	1	JFEF	
CC(=O)O[C@@]12[C@@H]([C@@H]3C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]4[C@@]3(O)[C@@H](C)[C@H]1OC(=O)C=C(C)C)C2(C)C	2356387770	HANHFLHKGWUFQU-XSBJNFSTSA-N	472.578	2.903	30	1	JFEF	
CO[C@@H]1C[C@@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccccc2)[C@@H](C)O1	17187696	UPVTZWFGRUWONI-BPQTVZERSA-N	451.453	2.676	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95699850	QTRHMHVBCCCPDU-STWLZBDKSA-N	485.650	2.990	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)CC1CC1	95701544	FZCCENJHPHBFSI-RLSLOFABSA-N	483.634	2.592	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)C1CC1	95703112	RFBFKJWIMZCTJL-RHGYRFJNSA-N	497.617	2.862	30	1	JFEF	
C#C[C@H](C)OC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O	137626961	LDTPOAHLLNVMEU-KRWDZBQOSA-N	476.533	2.873	30	1	JFEF	
C=C1CC[C@@H]2[C@](C)(CCC[C@@]2(C)CO)[C@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)OC)C(=O)OC	238779688	YCEDLUKLAQSNAA-NVZATTGYSA-N	454.560	2.668	30	1	JFEF	
CC1=C[C@H](C)CC[C@H](C)OC(=O)[C@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CC1=O	2356535973	MOZMIKLMMWHPFK-HGIWEUDGSA-N	454.567	2.972	30	1	JFEF	
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3cccc(N)c3)nc2)C(=O)O)CCCC1	13859928	JWMDFQIWVHWBES-RTWAWAEBSA-N	484.622	2.826	30	1	JFEF	
CCCCSC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12	27900106	XPOQXWYUGUTRHG-SFHVURJKSA-N	479.672	2.666	30	1	JFEF	
O=C(CCCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1)NO	34480667	UXCUSJFPQVIRSP-QFIPXVFZSA-N	450.539	2.968	30	1	JFEF	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	40475213	UIOSOCGVAAMZQW-PFMILFMQSA-N	454.510	2.591	30	1	JFEF	
C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@](O)(CO)C[C@@H](C)C[C@H](C)CC)CC[C@@H]1C	72110825	CDUXJTBXTOQGFF-SAOCVPMUSA-N	464.599	2.715	30	1	JFEF	
CCC1=C(O)C(=O)c2c(O)c(O)c(-c3c(O)c(O)c4c(c3O)C(=O)C(CC)=C(O)C4=O)c(O)c2C1=O	85964710	PZVQHPFOEUYDQC-UHFFFAOYSA-N	498.396	2.789	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(OC(=O)c2ccc(OC)cc2)[C@H]67)[C@@H]1O	101127608	WGDLYNPEVXAGLZ-XVYGVPQNSA-N	463.574	2.987	30	1	JFEF	
C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(S(C)(=O)=O)c1	141603938	ARGMEIUNNDIMNN-LBPRGKRZSA-N	451.487	2.985	30	1	JFEF	in-vitro
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccc(S(=O)(=O)N2CCOCC2)cc1	587895279	BAVNFOMNIPCXBC-UHFFFAOYSA-N	481.401	2.919	30	1	JFEF	
C=C1[C@H]2C[C@@H]3OC(=O)C=CC=CC(=O)OCC[C@H](C)[C@H](O)C(=O)OC[C@]4(CCC(C)=C[C@@H]4O2)[C@@]13C	606566186	TVDLZHBXZUICCI-IUAHPFRXSA-N	486.561	2.958	30	1	JFEF	biogenic
COc1ccc(C=C2Oc3cc(OCC(=O)N4CCC[C@@H]4C(=O)O)ccc3C2=O)c(OC)c1OC	2356711694	PUJBITQQWGDWIQ-QGZVFWFLSA-N	483.473	2.783	30	1	JFEF	
CC1(C)OC[C@]23C=CC(=O)[C@]12C(=O)C(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	238773139	DNGIYWIRBISPJG-TZILXRGWSA-N	466.486	2.510	30	1	JFEF	
NC[C@@H]1/C(=N\OCc2ccccc2)CN1c1cc2c(cc1F)c(=O)c(C(=O)O)cn2[C@@H]1C[C@@H]1F	299833011	XWMYMOOGSQRMAI-MTMNVZJUSA-N	468.460	2.842	30	1	JFEF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C#N)cc2[nH]1	586934456	BXNUCBJRUOIBKD-INIZCTEOSA-N	452.945	2.542	30	1	JFEF	
COCOc1cc(O)c2c(c1)O[C@@]13C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]3(C[C@H]1OC1(C)C)C4=O)C2=O	1857573166	ZSNMZMBFEDZKPE-MMMIKHIVSA-N	456.491	2.949	30	1	JFEF	
COc1ccc(OC[C@H](O)/C=C/[C@@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCC/C(O)=N/S(C)(=O)=O)cc1	28767790	OXRTVPLKONPNJY-PDNCWSHCSA-N	495.594	2.590	30	1	JFEF	
C[C@@H](NS(=O)(=O)c1cccc(Br)c1)C1=CC(=O)c2c(O)ccc(O)c2C1=O	40934045	ZKPBIRXEWJIUKJ-SECBINFHSA-N	452.282	2.533	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95725917	KJONWMNTULJFHP-NNMXDRDESA-N	479.643	2.657	30	1	JFEF	
Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OC[C@@H](N(C)C)c2sc(C(N)=O)nc2-3)no1	219546929	YAIUBXFCSYQALO-IVZQSRNASA-N	456.499	2.599	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)CC(C)=C1[C@H](OC(=O)C(C)=CC)[C@@H]3O[C@]3(C)[C@H]12	2356287987	TWIYPAHWGBDIKN-YAQHWFIOSA-N	458.507	2.559	30	1	JFEF	
C=C1[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(CCC(=O)OC)[C@H](C(C)(C)O)CC[C@@]12C	2356415396	JRXXIWDNTKRQEY-JMSOEZSDSA-N	492.609	2.778	30	1	JFEF	
C[C@@H]1N[C@H](C[C@H](CC=O)CCCCCCC[C@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@H]1O	2356484113	JEOLEFVONPTMJQ-SJFDGGJZSA-N	497.721	2.751	30	1	JFEF	
C=C(C)[C@@H]1COc2c(C)cc3oc4c([C@H](O)[C@@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@H]1O	2356785624	ALFVOQJWLAVUQQ-SWFLFHOGSA-N	456.491	2.744	30	1	JFEF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCC#N)c([N+](=O)[O-])cc1OC	4041877	GTGINPQEQYRWCX-IRLDBZIGSA-N	467.482	2.800	30	1	JFEF	
NC(=S)N/N=C/c1ccccc1OCc1cccc(COc2ccccc2/C=N/NC(N)=S)n1	33917457	ZZAUGKCEPFFRMA-JCAXBWHZSA-N	493.618	2.574	30	1	JFEF	
CCO/N=C1\C[C@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C1	66075509	NGMYGIINULLEET-CXXNJPLESA-N	468.432	2.705	30	1	JFEF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cc(OC)ccc3OC)C2)c1	82213987	VNNJRNGDZVQICC-UNMCSNQZSA-N	467.522	2.542	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95711967	MLSJCVGYVMMRSC-MSYCTHLASA-N	476.639	2.865	30	1	JFEF	
CC(C)=CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	255274816	WBOQDRZZNALTIW-DYIVFYLFSA-N	462.627	2.659	30	1	JFEF	
CN[C@H](C)C(=O)Nc1cc(-c2ncnc3cnn(C)c23)cc(C#Cc2ccc(-n3cnc(C)c3)cc2)n1	1772624025	MGNFGDSTJAIDEC-GOSISDBHSA-N	491.559	2.866	30	1	JFEF	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4[C@H](O)CCC[C@]4(C)[C@H]3CC[C@]12C	2356800945	RGQVZPRFMDWMFZ-KHHYXWHYSA-N	464.643	2.883	30	1	JFEF	
CC(=O)[C@@H]1C[C@@H]2C[C@@H]3[C@@H]4C=C[C@@H]5C(=O)NCCC[C@H]6NC(=O)C(=C[C@@H]5C=C[C@@H]4C[C@@H]3[C@H]2[C@@H]1C)C6=O	2356855453	RDOYHJYPULHXMH-QVQXAKLRSA-N	476.617	2.998	30	1	JFEF	
CCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@H](CC(=O)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@@H]2C(C)(C)[C@@]12OC(=O)CCC	169693517	DSQFKUKVDCXORL-GZPCMBEASA-N	490.593	2.673	30	1	JFEF	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)[C@@H]2[C@](C)(O)C=CC(=O)[C@]12C	238732682	PFQPGZDVNHHXLR-UWHQGIJOSA-N	456.535	2.923	30	1	JFEF	
O=C1[C@H]2[C@@H]3[C@H](CC[C@H]2C(=O)N1c1ccc(F)cc1F)C(=NOCc1ccccc1)C[C@H](O)[C@@H]3O	254104216	ZDSGMHGVDUGDOG-XOULBALGSA-N	470.472	2.795	30	1	JFEF	
CC(C)=CCc1cc(O)cc2c1O[C@@H](C=C(C)C)C1=C2C(=O)C2=C(C1=O)S(=O)(=O)CCN2	1772612178	QZMAZKCZBNCGQN-KRWDZBQOSA-N	455.532	2.763	30	1	JFEF	
N#CC1(NC(=O)[C@H](Cc2ccccc2C(F)(F)F)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1	1772627951	UKUBCGNIELYMIX-SFHVURJKSA-N	486.429	2.939	30	1	JFEF	
COC1=C(O)C(NCc2ccc3c(c2)OCO3)=C(OC)C(=O)C1=NCc1ccc2c(c1)OCO2	1857623104	VRGGOUKMKRGYAD-UHFFFAOYSA-N	466.446	2.732	30	1	JFEF	
COC(OC)C(=O)[C@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	2356342988	IUIYEHXOIMMQJY-SISABQNXSA-N	496.547	2.993	30	1	JFEF	
CC[C@H](C)c1cc(C(=O)[C@H](C(C)C)[C@@H]2C[C@H](O)[C@]3(O[C@H]3CC)[C@H](O)O2)c(O)c(C=O)c1O	2356491506	KJXVOXDWWAXZJY-MPSOYWMTSA-N	450.528	2.895	30	1	JFEF	
O=C1C(Br)=CC2(C=C1Br)CCNC1=C2C(=O)c2ncccc2C1=O	1644215	ASSIIERDRZXACN-UHFFFAOYSA-N	450.086	2.835	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95700125	IHAMCPCRXJDXIC-OTPAQWSUSA-N	485.650	2.990	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95713616	DCIXMLKRQFLQTH-BKSPAHHJSA-N	492.620	2.946	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95730464	YVWHEBSLRQSAGP-PNCHPQGNSA-N	479.581	2.892	30	1	JFEF	
C=C1[C@@H]2O[C@@H]3C=C(C)[C@]4(N[C@@H](C)Cc5cc(Br)c(F)cc54)[C@@H](O)[C@]3(CO)[C@@]1(C)C[C@H]2O	587839561	SWQPLLMZTOPMDE-WMILVXACSA-N	494.401	2.712	30	1	JFEF	
CC(C)Oc1ccnc(-c2cnc(N)c(C(=O)Nc3ncccc3N3CCC(C)(N)CC3)n2)c1C#N	1772573288	TVJVIPXZACZIIC-UHFFFAOYSA-N	487.568	2.745	30	1	JFEF	
C=C1CC[C@H](O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(=O)CCC)[C@@](C)(O)[C@]2(C)C=CC1=CC(=O)OC1	2356782179	CZVDOSTXFXGDEB-YPMMQVHMSA-N	476.566	2.774	30	1	JFEF	
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)ncnc1OCC#CCO	13488264	WITCSGJQNAEGBT-UHFFFAOYSA-N	484.534	2.971	30	1	JFEF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@H]2C(=O)NCCC#N)c1	82197166	PTQHLHBLNOZUHP-GGAORHGYSA-N	465.550	2.966	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95699888	FREIDSZYMCYVTM-OTPAQWSUSA-N	485.650	2.990	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@@H]1CN(C)C	95709532	WRJDHBFDXBLPSV-YZZKKUAISA-N	460.571	2.556	30	1	JFEF	
CC(C)(C#N)COC(=O)N1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1	220681887	BPRJZYBIBILSRC-RDTXWAMCSA-N	453.478	2.938	30	1	JFEF	
CC(C)=CCc1cc2c(cc1O)C1=C(C(=O)C3=C(C1=O)S(=O)(=O)CCN3)[C@@H](C=C(C)C)O2	1772589595	ZDYMWSHWACROJT-GOSISDBHSA-N	455.532	2.763	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	2356465048	YTQVCBMLJUWKIU-QLRKSUHGSA-N	474.598	2.729	30	1	JFEF	
CC1(C)OC(=O)C[C@H](O)[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]312	2356491733	PVTKYBGIYDEZSX-FICKCCNJSA-N	474.550	2.911	30	1	JFEF	
O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Cl)c2)/C1=C(/O)c1ccc2c(c1)OCO2	100530477	MGCGVTJTRLAXKT-AGGMBTAESA-N	470.909	2.823	30	3	JFEF	
C=C(C)CN([C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1	28358515	PZCCBYWNHZAHAG-OAQYLSRUSA-N	462.579	2.885	30	1	JFEF	
O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nc3ccccn23)cc1	29127148	UWFRWYGMHWPIMQ-JKSUJKDBSA-N	462.428	2.584	30	1	JFEF	
COc1ccc(CC(=O)N[C@@H](N/C(=N/C#N)Nc2cccnc2OC)C(C)(C)C)cc1OC	40949384	XTUREYFOHXLOGV-NRFANRHFSA-N	454.531	2.677	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95716751	YSLQAZIAGPBNQE-WATLYSKOSA-N	492.682	2.821	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356490682	RUVPNJSJTWTANE-QFVKRQCSSA-N	486.605	2.754	30	1	JFEF	
CN(C)c1ccc(C2=NO[C@@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCC#N)cc1	4041871	UMSPNXPXUQCCTQ-CTNGQTDRSA-N	451.439	2.511	30	1	JFEF	
CN(C)S(=O)(=O)/N=C(\Nc1cccnc1)N[C@H](NC(=O)c1ccc(Cl)cc1)C(C)(C)C	13588827	YWEVIYPMZGZZOP-SFHVURJKSA-N	466.995	2.701	30	1	JFEF	
CCNC(=O)NCCNC(=O)c1cccc2c(NCCN(C)/C(S)=N/C)c3ccccc3nc12	35975440	MOLOANUARWOZLE-UHFFFAOYSA-N	481.626	2.696	30	1	JFEF	
CN(CCN1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3cccc(C#N)c3)nn2c(N)n1	40934349	ZPTQAAHWOAPCNM-UHFFFAOYSA-N	489.534	2.782	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95699852	QTRHMHVBCCCPDU-CZSZKKDXSA-N	485.650	2.990	30	1	JFEF	
CCCN(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95713232	FYOWNUKOSHLQQA-DCLXLUIPSA-N	471.623	2.592	30	1	JFEF	
CCOC(=O)C1=c2/c(=C\c3ccccc3OC)c(N)c(C#N)n2C(=O)[C@H](c2ccccc2OC)S1	100454682	RWTDXWZVLSTIIP-DICZOGMTSA-N	489.553	2.588	30	1	JFEF	
CN(C)CCNc1ccc(Nc2nccc(-c3ccc(N4CCC(C(N)=O)CC4)c(C#N)c3)n2)cn1	143607076	XQDYTMWSHHRIQF-UHFFFAOYSA-N	485.596	2.829	30	1	JFEF	
C=C1[C@@H]2[C@H]([C@H](C(C)C)C[C@H]1OC(C)=O)[C@@H]1O[C@H]2[C@@H](O)[C@@](C)(O)[C@H](O)CC[C@]1(C)OC(=O)CCC	238757505	PEDZLWDSCICEBN-BZCPIDNRSA-N	482.614	2.519	30	1	JFEF	
C[C@H](CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)[C@](C)(CO)[C@@H]1C[C@@H]3O	257517427	PWSMDKBWXADYJS-NFGCZQDWSA-N	476.610	2.899	30	1	JFEF	endogenous,in-man
C=C1CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@H](O)C=C(COC(=O)C[C@@](C)(O)CC(=O)O)CC[C@H]1O	2356537105	ICNPMMJYCAZGAD-OAFAUFMXSA-N	482.614	2.727	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@@H]2O[C@@]23[C@]2(C)[C@@H](OC(C)=O)C[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]2CC[C@]13C	2356679579	CDTMPWYDQKWYFT-ZCLWVJPUSA-N	476.566	2.992	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CCNC[C@H]3C(=O)NO)cc2)c2ccccc2n1	28354553	VTKKCTKODCNOOX-HTAPYJJXSA-N	469.563	2.627	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95712030	GTSPAKWKCHFBPM-ROKPMTFOSA-N	499.633	2.774	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95797875	SHFJLLGNFUOVQL-JPYHZWLXSA-N	480.520	2.626	30	1	JFEF	
O=C(O)CNS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587897009	PMYDGHZFYFASGT-UHFFFAOYSA-N	489.764	2.720	30	1	JFEF	
C[C@H](O)[C@]1(C2=CNc3nc(N)nc(O)c3N2)c2ccccc2CCN1[C@@H](C#N)c1ccccc1	963187019	HGKZIMPXHLVBBT-AMBFMVRQSA-N	455.522	2.842	30	1	JFEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](OC(C)=O)[C@](C)(O)C[C@H]2C=C(C(=O)O2)[C@@H](OC(C)=O)C1	2356829709	JBICDDZRZXQOIJ-KICSLFBGSA-N	490.505	2.734	30	1	JFEF	
C=CCc1c(OC[C@@H](O)COc2ccc3c(=O)cc(C(=O)O)oc3c2)ccc(C(C)=O)c1O	39213236	LODBDPQVYRQQLG-AWEZNQCLSA-N	454.431	2.947	30	1	JFEF	
COc1ccc(-c2c(C#N)c(S)n(NS(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1	102947445	XZZUYHFRTCQQOT-UHFFFAOYSA-N	452.517	2.797	30	1	JFEF	
CC[C@@H](C(=O)NO)[C@@H](CO)Cc1c[n+](C/C(=N\O)c2ccc(-c3ccccc3)cc2)cn1C	169339348	UCCCDVMGUDOTEK-MVYOCHOMSA-O	451.547	2.541	30	1	JFEF	
C=C[C@]1(C)CCC2=C(C(=O)[C@H](O)[C@H]3[C@@]24C[C@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C)[C@@H]1O	2356335377	YVANLSBUDIGWKW-UURULTFYSA-N	460.567	2.737	30	1	JFEF	
C=C(CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO	2356589121	ASXJPYBLHOPGBL-GEIUKYESSA-N	480.686	2.634	30	1	JFEF	
CC(C)C[C@H](NC(=O)c1ccn2c(C(=O)O)cc(C#N)c2c1)C(=O)N[C@H](CC(=O)O)c1ccccc1	28564909	PNFWFELNDKGOCV-UXHICEINSA-N	490.516	2.986	30	1	JFEF	
CCOP(=O)(CC(=O)N1C[C@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCC#N)OCC	82197587	CJDCUNMGNCMQMF-RTWAWAEBSA-N	479.514	2.901	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ncc(C#Cc3ccncc3)cc2C1=O	95702055	GSEVYHBBKMSBQK-SWYRRKHMSA-N	485.588	2.624	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2ncc(C#Cc3ccccn3)cc2C1=O	95703402	QOTUJOKKRIHCTO-SWYRRKHMSA-N	485.588	2.624	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1cccnc1	95714007	LSUFUYVAPQEHPK-DFIYOIEZSA-N	483.634	2.744	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	135668214	IYJCHCJFKFPISJ-MYVSNIEQSA-N	486.605	2.610	30	1	JFEF	
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)n1	167578714	MTNQDQUYJFDVLS-RTBURBONSA-N	450.396	2.972	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C/C=C\[C@H]2O[C@H]3C[C@H](C)O[C@H]3[C@@H]2O)C(=O)N1C	255271481	UIINQEVAMDOHAP-QMAWGXTPSA-N	455.551	2.951	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@]2(C)C3=C(C[C@@H]2O)[C@@H]2C[C@@H]4O[C@]45[C@H](O)[C@H](O)CC(=O)[C@]5(C)[C@@H]2CC3)C1	2356499110	RYLWKUXPXHPXJX-SSDCNNAGSA-N	486.605	2.610	30	1	JFEF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](O)[C@H](C)[C@](C)(C[C@H](O)c3ccoc3)[C@H]1CCC[C@]21CO1	2356571890	IHHPFEMYUJZPAU-MOGUJYTHSA-N	450.528	2.770	30	1	JFEF	
CC1(C)[C@@H](O)C[C@H](O)[C@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	8681324	MGQUMSFBIYXTTE-GSWPCEGOSA-N	460.567	2.977	30	1	JFEF	
CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@]3(Cc3ccccc3)C2)c1	28953699	ROQPXSVJMSAZEW-QHCPKHFHSA-N	474.604	2.971	30	1	JFEF	
N#Cc1ccc(-c2cc(N(Cc3ccc(OS(N)(=O)=O)cc3)n3cnnc3)ccc2C#N)cc1	66100632	HQVYQLUPBNQYPY-UHFFFAOYSA-N	471.502	2.741	30	1	JFEF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(C#N)cc(OC)c3[C@]2(O)[C@@H]1O	95555137	WRACOSLBAUYQOQ-GWNOIRNCSA-N	487.508	2.998	30	1	JFEF	
C=CCN1C[C@H](C(=O)N(CCCN2CCOCC2)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	95580701	GIVLQJIZLYGZTG-GZGNHOFSSA-N	493.652	2.965	30	1	JFEF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)C=C[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]1C5	100722765	OQLYXAVKLPHPHZ-WKIFMQPESA-N	487.512	2.657	30	1	JFEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)C1CCCCC1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	169349777	RANRTWFLHNEGKH-ULLBHDERSA-N	474.594	2.507	30	1	JFEF	
COCCn1cc([C@@]2(c3cc(F)ccc3O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(C#N)c1=O	587426272	BVVBUXIGZQVAFI-IBVKSMDESA-N	476.460	2.911	30	1	JFEF	
C=C1[C@H]2[C@H]3O[C@H]([C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O)[C@](C)(OC(=O)CCC)CC[C@H](O)[C@](C)(O)[C@@H]3O	2356798333	PEDZLWDSCICEBN-MVUWPNAVSA-N	482.614	2.519	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@@H](C(=O)NO)CCN3C)cc2)c2ccccc2n1	36151532	QPQUYVHWOXJEPM-JTHBVZDNSA-N	469.563	2.722	30	1	JFEF	
CN1C(=O)NC(=O)[C@@]12Cc1ccc(NC(=O)CN(Cc3cccc(C#N)c3)C(=O)C(C)(C)C)cc1C2	45284650	ZZYXXOSURLRYEJ-MHZLTWQESA-N	487.560	2.591	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95703260	MFCYQBDDFOMPEZ-STSQHVNTSA-N	485.606	2.862	30	1	JFEF	
CN1C(=O)N(CC[C@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C	29331385	RNHVOKXLHUNLLK-HXUWFJFHSA-N	450.495	2.883	30	1	JFEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cccnc21	587770496	QQJFCHXWCCJVNA-USRYEYIWSA-N	486.341	2.920	30	1	JFEF	
CCOC(=O)c1ncnc(C(=O)OCC)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880561	RHASJODEVTVORB-UHFFFAOYSA-N	464.305	2.847	30	1	JFEF	
C=CCNC(=O)[C@@]1(N(CCCN2CCOCC2)C(=O)c2cccnc2)CCCc2cc(OC)ccc21	28953473	IZJWVGLPJXUCQE-MUUNZHRXSA-N	492.620	2.789	30	1	JFEF	
CCOC(=O)c1ccc(S(=O)(=O)N[C@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1	40919277	JMCHPXJKKGWTRN-NRFANRHFSA-N	473.503	2.583	30	1	JFEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCN1CCCCC1)/N=C/c1cnn2ccc(C#N)cc12	82155907	WITFUOPQWFIRQH-YZSQISJMSA-N	495.565	2.933	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95702791	UIVFTWDDRSITEY-YDIMBITNSA-N	479.577	2.579	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@H]1CN(C)Cc1ccncc1	95703399	QOTUJOKKRIHCTO-UZINWLIJSA-N	485.588	2.624	30	1	JFEF	
C[C@H]1CCC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C\C[C@](C)(O)C1=O	169291352	FMJRYCBPDIIEAZ-MKLFOKKVSA-N	481.589	2.745	30	1	JFEF	
CCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H](CC(=O)C[C@]3(O)C(=O)C(C)=C[C@H]32)[C@@H]2C(C)(C)[C@@]12OC(=O)CCC	169693518	DSQFKUKVDCXORL-NBPVVJQKSA-N	490.593	2.673	30	1	JFEF	
CC1(C)CC[C@H](O)[C@]2(CO)[C@@]3(CCC4=CC(=O)OC4)OC=C[C@@]12[C@H]1C[C@@]3(C)C#CCCC(=O)O1	2356351977	JNVSFOMZCKLWNW-YHLHMNTOSA-N	470.562	2.798	30	1	JFEF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C[C@H](O)O[C@H]4O3)[C@H]1CCC[C@]21CO1	40392548	UXXDLTAQAXEQEL-MZVKURBCSA-N	452.544	2.553	30	1	JFEF	
CCOCCN(CCOCC)C(=O)c1cnc(NCCCOC)nc1-c1ccc(C#N)cc1	82159800	RQRXSOXQIZBLJJ-UHFFFAOYSA-N	455.559	2.979	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C	82165782	WKCOGVVLDUGWBF-PKTZIBPZSA-N	470.614	2.587	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccccc5)C[C@@H]34)cc2)c1	95668736	IQFTVPZAERFMNC-UNCTUWKVSA-N	466.537	2.906	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)c1	95798133	ZGGILOYIPIIWPO-DURBRWELSA-N	480.564	2.835	30	1	JFEF	
CO[C@H]1[C@@H]([C@@H]2CC(=O)N(c3ccc(C#N)cc3)C(=O)N2c2ccco2)O[C@@H]2OC(C)(C)O[C@H]12	103292178	FTCDXKMHCRXNNG-FZHKGVQDSA-N	453.451	2.775	30	1	JFEF	
O=C1[C@H]2CC[C@@H]3/C(=N/OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1c1ccc(F)cc1F	169357265	ZDSGMHGVDUGDOG-MCLQHJFKSA-N	470.472	2.795	30	1	JFEF	
CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1[C@H]2c1cc2ccccc2n2nnnc12	653724788	UGVTVSVVCVBCFU-QFIPXVFZSA-N	464.485	2.957	30	1	JFEF	
C=C1[C@H]2CC[C@@H]3[C@]4(CC[C@H](OC(C)=O)[C@](C)(COC(C)=O)[C@H]4C=O)COC(=O)[C@@]3(C2)[C@H]1OC(C)=O	2356677993	MSMFJFBUEIHNHZ-JQLRSENJSA-N	490.549	2.544	30	1	JFEF	
C[C@](O)(CO)[C@@H]1O[C@@H]2CC[C@]3(C)[C@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@]43C)C2=CC1=O	2356756141	YCXQGKDLXRHABX-VGDHEKDOSA-N	451.563	2.929	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cncnc1)O2	95715190	BJCXWCSSLCQSEQ-ROKPMTFOSA-N	465.598	2.621	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CC1CC1)O2	95728792	QINRKYVOKOFJKB-YYDVJCTNSA-N	455.599	2.958	30	1	JFEF	
CNc1ncnc2ccc(C#CCNC(=O)c3c(C)n(C)n(Cc4ccc(F)c(F)c4)c3=O)cc12	169688237	ZTXDZSKSYZQYDW-UHFFFAOYSA-N	476.487	2.588	30	1	JFEF	
C=C(C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	255255517	OQDKHYZVFZGSRC-LMCVVXPJSA-N	476.654	2.905	30	1	JFEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N1CCOCC1	587896598	LTXWWVBFNVVXSH-UHFFFAOYSA-N	497.400	2.733	30	1	JFEF	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)c(F)c3)c(F)c2)C(=O)O1	1857572996	HOVDAMALIXIJQG-OUMHCNLISA-N	471.508	2.674	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1[C@H](OCC)C(CC=O)=CCCC(CO)=C[C@@H]2OC(=O)[C@@H](COCC)[C@H]21	2356528505	XSMADOOHQNZIPC-JFCAZQBUSA-N	464.555	2.692	30	1	JFEF	
C=C(C)C(=O)N1C[C@]2(CC(c3cccc(NC(=O)COc4ccc(Cl)cc4)c3)=NO2)C[C@@H]1C(N)=O	13478785	DOLXDDJVXZTRHZ-BWKNWUBXSA-N	496.951	2.883	30	3	JFEF	
NC(=S)N/N=C/c1ccc(O)c(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c1O	14980202	SWLAWRRWOKPHSQ-RPPGKUMJSA-N	470.986	2.789	30	1	JFEF	
CS(=O)(=O)Nc1cccc(S(=O)(=O)N2CCC3=CC(=O)CC[C@@]3(Cc3ccccc3)C2)c1	28953697	ROQPXSVJMSAZEW-HSZRJFAPSA-N	474.604	2.971	30	1	JFEF	
O=C(Cc1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1	95795728	BISIZDHKPGSUTE-GEBXHLAXSA-N	450.538	2.827	30	1	JFEF	
CNC(=N)N[C@@H]1C=CCC[C@]12C#CC[C@H](Cc1ccc(O)c(OC)c1)[C@H](OC(C)=O)C[C@H](O)CC2	2356767499	CXPICPWOJVOJGA-NSBUDUNSSA-N	483.609	2.878	30	1	JFEF	
C=C(CC[C@H](C)[C@@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CO	2356561944	MOTJMTZWHGETHI-IYJLGMFLSA-N	478.670	2.843	30	1	JFEF	
CCN(CC)CC#CCN(c1c(C)cccc1C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	26744615	IPNPHTJFPPPVQA-UHFFFAOYSA-N	459.568	2.663	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95708828	XXFQEROVZJYNRO-WATLYSKOSA-N	486.634	2.585	30	1	JFEF	
C=C1[C@@H]2O[C@@H]3C=C(C)[C@@]4(N[C@H](C)Cc5cc(Br)c(F)cc54)[C@@H](O)[C@]3(CO)[C@@]1(C)C[C@H]2O	587839559	SWQPLLMZTOPMDE-UJXHWXDPSA-N	494.401	2.712	30	1	JFEF	
N#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3C[C@@H](c1ccc(C(F)(F)F)cc1)C2	1857749013	NUVMSWMXTCNRET-AWEZNQCLSA-N	471.391	2.752	30	1	JFEF	
C[C@@H]1N[C@H](CCCC[C@@H]2C#CC[C@H]3C[C@@](C)(CCN3)NC[C@](O)(CC(=O)O)CCCC2)CC[C@H]1O	2356291409	TWVFRTLVMWXBJM-KDYXQDHISA-N	491.717	2.938	30	1	JFEF	
CC1(C)O[C@H](CC(=O)O)[C@]2(CO)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	2356321642	HFNBWQLGRFZSQW-OEFIEMAGSA-N	488.533	2.658	30	1	JFEF	
COc1ccc(CCNC(=O)/C(Cc2ccc(OCCCN)c(Br)c2)=N\O)cc1	28570008	CBKSDXHHBFFYND-PLRJNAJWSA-N	464.360	2.917	30	1	JFEF	
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1cncc(S(N)(=O)=O)c1	43197767	PUWNHUKCXUUPPH-UHFFFAOYSA-N	469.470	2.536	30	1	JFEF	
COc1cc(OC)c(/C=N/c2c(C#N)nc(O)nc2NS(=O)(=O)c2ccc(C)cc2)c(OC)c1	64755221	IMNOOHAUINWVHR-WYMPLXKRSA-N	483.506	2.940	30	1	JFEF	
N#CC1(Nc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc3ccc(-c4ccc(F)nc4)nc23)CC1	84596411	TXBKUJDPZKPOGY-UHFFFAOYSA-N	490.524	2.953	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95700123	IHAMCPCRXJDXIC-BKSPAHHJSA-N	485.650	2.990	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95712635	KTEWFLPIJRQSKB-JXALWOEJSA-N	499.633	2.630	30	1	JFEF	
O=C1C(Cl)=C(NCc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21	103154274	FMRMUFKVIAGNEG-UHFFFAOYSA-N	475.892	2.584	30	1	JFEF	
CCCSc1nc(N/N=C/c2ccc(Cl)cc2Cl)c2nnn([C@@H]3C[C@H](O)[C@@H](O)[C@H]3O)c2n1	473117370	YYYMEUAHWVANHW-DNSDMMDGSA-N	498.396	2.504	30	1	JFEF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C#N)cc(Br)c3[nH]2)[C@@H](C)O)cc1	586937750	NHPJRQDYBGSOSV-HWPZZCPQSA-N	465.329	2.606	30	1	JFEF	
CC=C[C@@H]1O[C@@]1(C)c1cc(=O)c2c(CC(=O)O)cc3c(c2o1)C(=O)c1c(O)ccc(O)c1C3=O	2356463034	MAUMGBVGKFVQCP-ODCWNRFASA-N	462.410	2.797	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)[C@H](O)[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356586104	LLALJIDXOPBDFG-SKAFLDAJSA-N	462.627	2.770	30	1	JFEF	
COC(=O)[C@H]1C[C@H](O)CN1C(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	2356667019	RKYPLHATGRPXGA-YANKYHHWSA-N	488.625	2.818	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95714854	AGTKYMGAJCQBPX-WZOHSFFVSA-N	496.629	2.723	30	1	JFEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@]4(O)[C@@H](C(=O)O[C@@H](C)[C@H]4C)[C@@H]3C2=CO1	2356540083	LNHWUFUMZSBRBY-FBZKBXFQSA-N	450.915	2.724	30	1	JFEF	
C[C@](O)(CO)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@H]4CC[C@]3(O)C2=CC1=O	2356756140	YCXQGKDLXRHABX-QQMGWQAVSA-N	451.563	2.929	30	1	JFEF	
C(/C=C/c1ccc2nc(-c3ccc(/C=C/C=N\NC4=NCCCN4)cc3)cn2c1)=N/N=C1NCCCN1	27436573	PNAOGXRKKNMJNZ-YDSOZBSTSA-N	494.607	2.877	30	1	JFEF	
CCCC#Cc1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccccc4C)CC(=O)N3[C@H]2CO)cc1	95796944	YGJZTJCUYCBWQH-SLSDLSHTSA-N	452.576	2.506	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)C(=O)Nc1ccccc1	95853917	NGYSJZHTMBMSCH-YYDVJCTNSA-N	494.592	2.588	30	1	JFEF	
C[C@](CCc1ccc(OCc2nc(Cc3cc(F)ccc3F)no2)cc1)(C(=O)NO)S(C)(=O)=O	169686479	UPVMIGQCQYPJTD-QFIPXVFZSA-N	495.504	2.759	30	1	JFEF	
C=C1[C@@H](O)CC[C@]2(C)[C@@H]1C[C@]1(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C1[C@@H](OC(C)=O)[C@@H]2OC(C)=O	238753329	KJVAMHNZXLWKTC-FMQPVJEESA-N	478.582	2.996	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@H]4[C@H](CC[C@@]32C)[C@H]2C(=O)C=C[C@H](O)[C@]23O[C@@H]3[C@@H]4O)C1	255268109	SSDZJKXHHVQDAH-CYMFOWAOSA-N	456.579	2.961	30	1	JFEF	
COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2c(F)cc(F)cc2F)CC1	1857609697	NFNDENVYLRBLMY-UHFFFAOYSA-N	485.470	2.687	30	1	JFEF	
C=C1CO[C@]2(O)[C@@H]1C[C@]1(C)[C@H](C)CC[C@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@H](C)CC)[C@@]13O[C@H]32	2356638634	MMGJJGNQFININV-BYBPURRPSA-N	466.615	2.953	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@@H]2C(C)(C)C(=O)CC[C@@]21C	3978913	CDTMPWYDQKWYFT-ZQWBYHLKSA-N	476.566	2.992	30	1	JFEF	in-vitro
C=C(C)C1=C[C@]23O[C@@]4(C(=O)C=C(OC)C(=O)[C@@H]14)[C@H]2Oc1c2c(cc(O)c1C3=O)OC(C)(C)C=C2	14856710	NDLOJOBMSNOREU-LMRXRJEBSA-N	462.454	2.842	30	1	JFEF	endogenous,in-man
CC#CCn1c(N2CCC[C@H](N)C2)nc2c(OC)nn(Cc3cccc4ccccc34)c(=O)c21	29045053	FDJJVMKJEQAUIN-FQEVSTJZSA-N	456.550	2.754	30	1	JFEF	
O=C(Cc1cccc2ccccc12)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40766988	VDVUSLGSCIFUSA-FGZHOGPDSA-N	450.560	2.999	30	1	JFEF	
COc1ccc([C@H]2CNC3=C2C(=O)c2c(CCN)cn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1	45299766	JHLILKLQZWUAQZ-HXUWFJFHSA-N	491.569	2.563	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95701665	SORAKSLUMICNPC-SELNLUPBSA-N	476.639	2.721	30	1	JFEF	
C#CCN1[C@H](/C=C/C2CC2)[C@H](Cc2ccccc2)OC(=O)[C@@H]1[C@@H]1N[C@@H](C(=O)OC)C(C)(C)S1	95783737	WWKAHEQKCJGHQN-GLHCALJBSA-N	468.619	2.776	30	1	JFEF	
C=CCn1c(=O)c2c(nc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2CC=C)n(C)c1=O	299830844	YHUYPCOPFVDEBR-UHFFFAOYSA-N	472.549	2.846	30	1	JFEF	
CCn1c(N=CN(C)C)c([C@@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)nc1=O	587759949	MZIUFPZMIFSZSZ-QLJPJBMISA-N	452.328	2.715	30	1	JFEF	
CS(=O)(=O)c1ccc(N2CCNCC2)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587896999	ZBSZVYAPZXFHPI-UHFFFAOYSA-N	480.417	2.517	30	1	JFEF	
C=C1[C@H]2CC[C@@H]3[C@@]45CO[C@@](O)([C@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@H]5OC(C)=O)[C@@]3(C2)[C@H]1OC(C)=O	2356665711	MZYJKMVOFGDOJO-YZSAVZNKSA-N	476.566	2.909	30	1	JFEF	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C(Cl)=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	169302430	CQUPNIFRDAIOTM-BGHJQIAUSA-N	472.912	2.735	30	1	JFEF	
C=C1[C@@H]2CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@]3(C2)[C@@H]1O[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	653793005	NVIOYYFUXBHDEP-BILAJOARSA-N	464.599	2.863	30	1	JFEF	
CC1(C)O[C@H](CC(=O)O)[C@]2(CO)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	2356321643	HFNBWQLGRFZSQW-VDIWYQCRSA-N	488.533	2.658	30	1	JFEF	
Cn1cc2c3c1C(=O)C1=C(C3=NCC2)C2(C=C(Br)C(=O)C(Br)=C2)CCN1	602574	RZOQYNKZXIRKBG-UHFFFAOYSA-N	477.156	2.941	30	1	JFEF	biogenic
O=C(Cc1ccc(Br)cc1)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	36185334	ASZMIIWBLHREJD-ZWKOTPCHSA-N	479.396	2.608	30	1	JFEF	
Nc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(=O)(=O)NC1CC1	587896909	NWNXAAYFKJLCNW-UHFFFAOYSA-N	452.363	2.727	30	1	JFEF	
N#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3C[C@@H](c1ccc(C(F)(F)F)cc1)N2	1857747662	FRWWBIRHAWZLON-HNNXBMFYSA-N	472.379	2.579	30	1	JFEF	
C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(C(=O)NCc4ccccn4)cc3)c3c(N)ncnc32)C1=C	1857753589	SQWNNJYTEZXGNA-LJQANCHMSA-N	465.517	2.703	30	1	JFEF	
CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	2356733513	BIDMRMSYBLPURS-YPXDDTONSA-N	492.650	2.536	30	1	JFEF	
CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356827224	HOKLHGBWGGULSG-MUMDNNPVSA-N	486.657	2.522	30	1	JFEF	
C=C(C)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1ccccn1	28358507	PZCCBYWNHZAHAG-NRFANRHFSA-N	462.579	2.885	30	1	JFEF	
COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NC(=O)c2ccccc2)cc1	72177619	QTPKCOWSACMINE-QFIPXVFZSA-N	463.490	2.559	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2ncc(C#CCc3ccccc3)cc2C1=O	95701852	IBBGCNGNYXQADK-RNHFSVANSA-N	475.589	2.764	30	1	JFEF	
C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@](C)(COC(=O)C(C)C)[C@H](OC(C)=O)C[C@@H]4CO[C@@]2(CC1)[C@]34O	2356323768	NPLMEFDXIMEPNJ-QZKHPOBDSA-N	474.550	2.951	30	1	JFEF	
CC[C@@H]1O[C@@H]1[C@H](O)[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)C=C[C@H]1C	2356444197	OJIGYIUKZGGREW-GXRLMJFZSA-N	494.625	2.995	30	1	JFEF	
C=C(C)C(=O)OCO[P@@](=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C	2356704890	MEIGLLYVYKGOBV-JDPOQZCSSA-N	499.461	2.621	30	1	JFEF	
CCCCCCCCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O	64403843	IOXXPKMJPVCOEW-HLRQEUIKSA-N	453.580	2.689	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95700053	MQVORCNLQMAHNV-YYDVJCTNSA-N	476.639	2.721	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccccc5)CC(=O)N4[C@H]3CO)cc2)c1	95798137	ZGGILOYIPIIWPO-WWDWLDGVSA-N	480.564	2.835	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2ccc(F)cn2)CC1	220980558	RBBLUGFAIJMLPG-UHFFFAOYSA-N	452.469	2.699	30	1	JFEF	
C[C@@H](O)Nc1cc(Cl)ccc1/C=N/NC(=N)N/N=C/c1ccc(Cl)cc1N[C@@H](C)O	653729609	VDWOHTVUFVQRBP-FYTRELBLSA-N	452.346	2.976	30	1	JFEF	
Cn1ccc2cc(-c3ccc(S(=O)(=O)CC(C)(C)C(=O)N[C@H](C#N)CC(N)=O)cc3)ccc21	1857568733	UARNGDRWCHKDQO-IBGZPJMESA-N	466.563	2.529	30	1	JFEF	
CC1=C(CO)C[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O	2356475688	MLJUARZYFNAFGC-HOQUNYKOSA-N	488.621	2.548	30	1	JFEF	
CC(=O)O[C@H]1[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]2(C)[C@H](OC(C)=O)CCC(C)=C[C@H]2OC(=O)[C@@]3(C)O[C@]123	2356622436	GBZASDFVUGDNRC-NIPTXNIPSA-N	490.549	2.947	30	1	JFEF	
CC1=CC(=O)[C@@H]2CC(=O)[C@H]3[C@]4(C)CC(=O)C(=C5C[C@H](C)C[C@H](O)CN5)C[C@@]4(C)C(=O)[C@@H](O)[C@]3(C)[C@H]2C1	2356788083	BWCIQIZEMRYCND-UOXRAASOSA-N	497.632	2.687	30	1	JFEF	
COc1ccc(N/C(=N\C#N)N[C@H](NC(=O)Cc2ccc(OC)c(OC)c2)C(C)(C)C)c(OC)n1	40952310	BRQNQXWNCOAPRB-QFIPXVFZSA-N	484.557	2.686	30	1	JFEF	
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)NCCN3CCOCC3)cc2)c1	82061734	GGTKFWLGEJKLOO-RUZDIDTESA-N	498.649	2.734	30	1	JFEF	
CO[C@H]1/C=C\CC/C=C\C(=O)O[C@H]([C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O	169290484	DRTDWJXSZRHXMO-FHMOEKKISA-N	487.593	2.967	30	1	JFEF	
CC(C)=CCC/C(C)=C/CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	299813764	WJEJAUNPLGBEGH-ZPKRJPAESA-N	488.625	2.984	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc4c(cc3[nH]2)OCCCO4)cc1	586958764	LLVVQHOTEOROSG-UHFFFAOYSA-N	462.524	2.971	30	1	JFEF	
N#Cc1ccc(S(=O)(=O)N2CCCC[C@H]2c2cc(C(=O)NCc3cccnc3)no2)cc1	61929855	CEBLTPXDVPSHDZ-FQEVSTJZSA-N	451.508	2.787	30	3	JFEF	
CCS(=O)(=O)/N=C(\O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1ccccc1	28767965	NZZMYEAFMYBGSF-KHBYYSLMSA-N	479.595	2.971	30	1	JFEF	
C=C(C(=O)OC)[C@@H]1C[C@@H](OC(C)=O)C2=C[C@H](C[C@@]3(C)O[C@@H]3c3cc(C)c(o3)[C@H]1OC(C)=O)OC2=O	31901126	DORQEQXBYZYXMV-WZONMDRTSA-N	488.489	2.945	30	1	JFEF	
C=C1[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)C3=C(C(=O)[C@@H](OC(C)=O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	32275428	ANOWPNYPPUNRPF-YJSDMORDSA-N	472.534	2.878	30	1	JFEF	biogenic
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1F)O2	95714714	ROYAUFBBXZCIOU-AXHZCLLHSA-N	469.557	2.571	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	96085561	JVEUOKCSZLCPOI-IBELMYMKSA-N	486.605	2.610	30	1	JFEF	in-vitro
Cn1nc(-c2cnc3[nH]cc(C(=O)N[C@@H](C(=O)N4CC(C#N)C4)C4CC4)c3n2)c2ccc(Cl)cc21	96258685	FTIQSPABOXACSR-LJQANCHMSA-N	488.939	2.655	30	1	JFEF	
C#CCn1nc(-n2cc(COc3cc(C(F)(F)F)nc(N)n3)nn2)c2ccc(C(F)(F)F)nc21	169351943	MFVVNAOZHONKGE-UHFFFAOYSA-N	483.336	2.634	30	1	JFEF	
C/N=C(\[C@H](C=N)NC(=O)c1nc(-c2c(F)cccc2F)sc1N)N1CC[C@@H](N)CC(F)(F)C1	261165878	RXWWMTWJZMLSIP-SNMNMCFVSA-N	485.511	2.505	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1	586957943	GBTGMCDUSZYCNV-UHFFFAOYSA-N	452.460	2.647	30	1	JFEF	
Cc1ccc(S(=O)(=O)N2CCC(Nc3ncc(C(=O)NO)cn3)(c3ccccc3)CC2)cc1	1772612720	SDAUGTJHQZKRID-UHFFFAOYSA-N	467.551	2.696	30	1	JFEF	
COc1ccc(Cc2c([C@@H](OC)c3ccc(OC)cc3)nc(/N=C3\NC(=O)N(C)C3=O)n2C)cc1	14611951	SRROYASXVQDWLI-NRFANRHFSA-N	477.521	2.976	30	1	JFEF	biogenic
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O[C@@H]3CCCCO3)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	40510695	MDRKSKKGMJPGLW-QBDLSBSASA-N	450.528	2.676	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)Cc1cccnc1	95708501	LCFZWTHLHXGWJN-IPVFLDMMSA-N	485.588	2.624	30	1	JFEF	
C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@H]5OC(C)=O)[C@]3(C2)[C@@H]1OC(C)=O	95911198	MZYJKMVOFGDOJO-VAHNZUCGSA-N	476.566	2.909	30	1	JFEF	biogenic,in-vitro
CC(C)=CC(=O)O[C@@H]1/C=C\[C@@](C)(CC[C@@H](O)C(C)(C)O)C/C=C(\CO)C(=O)/C=C\[C@@]1(C)O	169292361	GFAQUYIQNBAVAL-ANYQGODVSA-N	450.572	2.538	30	1	JFEF	
C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)C[C@@H](O)[C@@H](O)CC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@H]3[C@H]1C	1534690618	AUHMOVDBATZAFV-LHZVSDLYSA-N	492.616	2.662	30	1	JFEF	biogenic
CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@@H]3C(=O)C(C)=C[C@H]32)[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C	1857748031	DFHAFZIZPJQODZ-IPAVJLQNSA-N	460.567	2.593	30	1	JFEF	
C[C@H]([C@@H]1C[C@@](C)(O)[C@@](C)(O)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	2356512927	LCSLLLZIEJBJQH-YNXXLYSPSA-N	488.621	2.546	30	1	JFEF	
C[C@@H]1[C@@H]2C(=O)O[C@]3(C)O[C@@]4(O[C@@H]23)O[C@]2(C[C@]14C)[C@H](C)CC[C@@H]1C(C)(C)OC(=O)C=C[C@@]12C=O	2356568625	NQBMUBGAOCZKBE-LBKCIDBUSA-N	460.523	2.883	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701846	IBBGCNGNYXQADK-RLSLOFABSA-N	475.589	2.764	30	1	JFEF	
O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H](CO)N12	95797042	FRCJHAJPTLPMOO-REUBFRLUSA-N	486.593	2.587	30	1	JFEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/OC)c4ccco4)CC3)cc21	140347850	WOKJRJHQTHZROQ-BWAHOGKJSA-N	456.474	2.624	30	1	JFEF	
C/C=C/C=C/C(O)=C1/C(=O)[C@@]2(C)[C@H]3/C(=C(O)\C=C\C=C\C)C(=O)[C@H]4[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	1857569372	ULPDBVGKXVRYQX-WBYPWFBZSA-N	482.529	2.864	30	1	JFEF	
CC(=O)O[C@@H]1C=C[C@H](C)[C@H](C(C)=CC=C[C@H](C)C[C@@H]2O[C@@H]2[C@H](C)O)OC(=O)C[C@@H](O)CC[C@]1(C)O	2356443437	MAXXBZKHXTUIQE-LSFXTGNBSA-N	494.625	2.995	30	1	JFEF	
C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)CO[C@@H]4CCC(=O)N4)[C@H]2[C@@H](O)C[C@H]1C3	2356640241	UDIMVRVKHIXRQH-HRSXFYOZSA-N	459.583	2.900	30	1	JFEF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95701758	SVHDJHXOVPVBNZ-VVBPWWLESA-N	495.580	2.832	30	1	JFEF	
CCCN(C)C[C@@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95711867	AOEKPHQRFMYSCF-SKPFHBQLSA-N	471.623	2.592	30	1	JFEF	
O=C(Cc1cccs1)Nc1ccc2c(c1)C(=O)N(O)C(=O)[C@@H]2C(=O)NCc1ccc(F)cc1	169349203	FETODTDMXFLGOD-FQEVSTJZSA-N	467.478	2.840	30	1	JFEF	
C=C1[C@@H](OC(C)=O)C[C@H](C(C)C)[C@@H]2[C@H]1[C@@H](O)[C@H](O)[C@@](C)(O)[C@@H]1CC[C@@](C)(OC(=O)CCC)[C@@H]2O1	238784187	FBVUBVZLRARJNV-RSBMCSQZSA-N	482.614	2.519	30	1	JFEF	
N#Cc1ccc(/C=C/C(=O)N(C2CCCC2)[C@H]2C(=O)NC(=O)N(Cc3ccccc3)[C@@H]2N)cc1	618016127	GAOPSSJAIXHJNA-HPYXHBHTSA-N	457.534	2.748	30	1	JFEF	
Cc1cccc2c1[C@@](CCC#N)(c1nc(N)nc(N)n1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963862923	KDMRVBVLVVETLX-CMJOXMDJSA-N	467.530	2.528	30	1	JFEF	
CC(C)=CCCC(C)=CCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	1857622894	WJEJAUNPLGBEGH-BIFUHICFSA-N	488.625	2.984	30	1	JFEF	
C=C1[C@H]2C[C@H](OC(C)=O)[C@@H]3[C@@](C2)(C(=O)C[C@@H]2C(C)(C)[C@H](O)C[C@H](OC(C)=O)[C@@]32C)[C@@H]1OC(C)=O	2356525184	VTAYJHOHGSJXDY-PRYGNKLMSA-N	476.566	2.750	30	1	JFEF	
CC[C@](C)(O)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@]4(O)[C@@H](C(=O)O[C@@H](C)[C@H]4C)[C@@H]3C2=CO1	2356694656	AHSSGPXZWGCGLY-DNVLOCFKSA-N	450.915	2.869	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C	95713837	IUPPFUCIUQRVQC-IXFSTUDKSA-N	460.571	2.556	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@H]1CN(C)Cc1cncnc1	95729905	FHOVSKLEAOEHJO-MHPIHPPYSA-N	486.576	2.762	30	1	JFEF	
CCCCCCCCOc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)nn1	96173914	GCWZCUOXUYWLBK-HFBCXCLPSA-N	495.016	2.975	30	1	JFEF	
C#CCOc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1	169324289	MNDGPLCHCIJVSY-WEVVVXLNSA-N	485.503	2.911	30	1	JFEF	
CC(C)CC[C@@H](O)[C@@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]12C	255259364	PJYYBCXMCWDUAZ-PTGFIOQGSA-N	464.643	2.739	30	1	JFEF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CO)cc1	299805839	ODMMNDINMOUXFG-PVLCEYEWSA-N	494.584	2.915	30	1	JFEF	
CC(=O)OC[C@]1(C)[C@H](OC(C)=O)CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@H](OC(C)=O)[C@H]21	2356628544	XMJCMUGHDGHZBN-GFERAKHFSA-N	496.597	2.648	30	1	JFEF	
C=C(C)C1=C[C@]23O[C@@]4(C(=O)C=C(OC)C(=O)[C@H]14)[C@@H]2Oc1c2c(cc(O)c1C3=O)OC(C)(C)C=C2	13373227	NDLOJOBMSNOREU-JNXIGMILSA-N	462.454	2.842	30	1	JFEF	in-man
CCCCc1nc2cc(C(=O)NC(=O)NCCCCCC(=O)NO)ccc2n1CCN1CCCC1	49046823	RYJVQXRRTHIVGC-UHFFFAOYSA-N	486.617	2.980	30	1	JFEF	
C=CC(=O)N1C[C@@H](n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C[C@H]1c1nnc(C)o1	222816146	UQJJVELGKQUUJN-RXVVDRJESA-N	499.531	2.823	30	1	JFEF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	253648730	WVFRHWGHBZTHKF-RYYKWSFNSA-N	456.535	2.865	30	1	JFEF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](OCc3cn(-c4ccc(C#N)cc4)nn3)O[C@@H]3O[C@@]4(C)O[C@]23[C@H]1C[C@H]4O	1857602942	DDDSFMGJCAMXMR-FFDKVVTMSA-N	466.538	2.903	30	1	JFEF	
CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356507537	WVMINIQLCDVTLH-QMXKKJAESA-N	488.621	2.548	30	1	JFEF	
C=C1[C@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(CCC(=O)O)C(C(C)(C)O)=CC[C@@]12C	2356788905	CQJRHJLQZVCBIG-HWRIBXHBSA-N	476.566	2.609	30	1	JFEF	
C=CCn1cc(C(=O)NC[C@H]2CCCO2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	3958970	JMQPYTVEIGKCDC-GOSISDBHSA-N	473.595	2.661	30	3	JFEF	
CCO/C(O)=C1\C(COCC/N=C(/NC)NC#N)=NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl	27656487	VNOJJWNNPUZKSR-ABDBUPHLSA-N	489.960	2.794	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCCCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95702057	OAVXYRMNHNLVHA-WATLYSKOSA-N	492.682	2.965	30	1	JFEF	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(C[C@H]2CCN(C)C2)C1=O	201257207	SWOPONDCFMTHPQ-BEQIZDSOSA-N	460.622	2.884	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cncc(F)c2)CC1	220975559	AUQNEABTVHEOPL-UHFFFAOYSA-N	452.469	2.699	30	1	JFEF	
N#Cc1ccc(C#Cc2nc3c(N4CCOCC4)ccnn3c2-c2ccc(C(=O)O)cc2)nc1	1772619522	QCEQGJLFZPHBLZ-UHFFFAOYSA-N	450.458	2.598	30	1	JFEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)Cc1ccccc1	3812212	JXGACOLDOLFHQF-FDFHNCONSA-N	455.624	2.532	30	1	JFEF	
C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)NC[C@H]2CCCNC2)cc1	72107385	SWIHZHPUDOBQDF-NRFANRHFSA-N	457.578	2.611	30	1	JFEF	
CC(C)Oc1ccc(-c2nc(-c3cccc4c3OCCN(C(CO)CO)C4)no2)cc1C#N	72125222	KNSNIMFBLSWAKH-UHFFFAOYSA-N	450.495	2.610	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C	95713839	IUPPFUCIUQRVQC-IUKKYPGJSA-N	460.571	2.556	30	1	JFEF	
CC(C)CCN(CC(=O)NO)C(=O)N1CCC[C@H]1C(=O)Nc1nnc(-c2ccccc2)s1	103205455	YFDVURJDIXGCKO-INIZCTEOSA-N	460.560	2.582	30	1	JFEF	
Cc1ccc(/C=C/C(=O)Nc2ccc3c(c2)S(=O)(=O)N(CCCCCC(=O)NO)C3=O)cc1	103266762	QFWSUTGUMSQYPS-JLHYYAGUSA-N	471.535	2.857	30	1	JFEF	
Cn1c(=O)n(CCC(C)(C)O)c2cc(N=c3[nH]c(N4CCC[C@H](C#N)C4)ncc3Cl)ccc21	1857566208	OJWXEUBUPGPNEN-OAHLLOKOSA-N	469.977	2.850	30	1	JFEF	
COc1ccc(CCN2C(=O)C3=C(/C(=C4\C=CC=CC4=O)NN3)[C@H]2c2cccc(O)c2)cc1OC	100511894	ZJUKDWRVJVSZQG-AIZYDUAKSA-N	471.513	2.847	30	3	JFEF	
C=CCn1c(=O)/c(=C\c2cc(OC)c(OC)c(OC)c2)s/c1=C(/C#N)c1nc2ccccc2n1C	4013338	PZIGOHUQRSCTDW-KHDZIYBJSA-N	488.569	2.560	30	1	JFEF	
CC1CCN(c2cc(N3CCN(S(C)(=O)=O)CC3)ccc2NC(=O)c2ccc(C#N)o2)CC1	29039430	REJFXXBFQUSFTH-UHFFFAOYSA-N	471.583	2.721	30	1	JFEF	
C[C@@](C#N)(COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1	38970701	MQWUTQCRGGBPBT-WIOPSUGQSA-N	456.587	2.982	30	1	JFEF	in-vivo
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cccc(O)c2[C@H](O)[C@]2(O)[C@H](O)CC3=C(C(=O)C[C@@H](C)C3)[C@@H]12	587402681	BFEACGHHFTWWEK-VZEMAFDVSA-N	491.540	2.598	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)NCCN2CCOCC2)cc1	587883878	CCDHSMKPQYJNMF-UHFFFAOYSA-N	474.388	2.766	30	1	JFEF	
C=C1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)C[C@H](C)O)=CC2=O	1857561460	KAJIEKIVYCNBOJ-DQUVOUFNSA-N	460.567	2.676	30	1	JFEF	
CN1C[C@@H](NC(=O)c2ccc(C#N)cc2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O	2356302295	QUPUYRNWKOVHNH-UGKGYDQZSA-N	468.504	2.900	30	1	JFEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H]3C4=C(O[C@]23[C@H](O)O1)[C@@H](C)[C@@H](C)OC4=O	2356322945	DRXHCNPRWVOWLR-IFSIBCNRSA-N	450.915	2.869	30	1	JFEF	
C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@@H]1OC(=O)C(C)=CC	2356410593	PCVNWLLLIYHKJV-ZDMQGFKSSA-N	464.555	2.567	30	1	JFEF	
C[C@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	103993449	XCTWLMIVWVRXQS-GGXBLSIXSA-N	491.588	2.830	30	3	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95702793	UIVFTWDDRSITEY-AXHZCLLHSA-N	479.577	2.579	30	1	JFEF	
COc1ccc(CO[C@@H]2/C=C/C(=O)[C@@H](O)[C@@H](O)C/C=C/c3cc(OC)cc(O)c3C(=O)O[C@H]2C)cc1	169319375	PGTDAHNZQKKGDX-IUXHRMJPSA-N	498.528	2.804	30	1	JFEF	
CC1=C(C)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)[C@@H]2O[C@@H]2[C@H](O)C[C@H](C)CC=C[C@H]3[C@@H]1O	1534690740	DAOMSLPFWWIXQB-HMXLQQJZSA-N	490.600	2.822	30	1	JFEF	biogenic
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@]32C[C@H]3O[C@]3(O)[C@@H](O)O2)O1	1772648009	VKSPBPTXXGCAIS-VCFFWMFTSA-N	496.512	2.542	30	1	JFEF	
CCN(CCOc1cc(-c2cnc(OC)c(F)c2)cc2c(C)ncnc12)c1ncc(C(=O)NO)cn1	1857562628	KFUODNAFJCKEMP-UHFFFAOYSA-N	493.499	2.962	30	1	JFEF	
CCOc1c(OC)cc(/C=N/NC(N)=S)c2c1CN1CCc3cc4c(cc3[C@H]1C2)OCO4	1857630533	WMZNCJSKPVDDKI-ZTWLKVPMSA-N	454.552	2.645	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356593492	LYTPPHMBCJHGQC-FUKTUGBUSA-N	488.621	2.690	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)N2C[C@H](CCN(CC)CC)SC(C)(C)[C@@H]2C(=O)NO)cc1	34801931	BUSXTPHZLBAFDD-FPOVZHCZSA-N	497.683	2.579	30	1	JFEF	
CCCN(C)C[C@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95711870	AOEKPHQRFMYSCF-JXALWOEJSA-N	471.623	2.592	30	1	JFEF	
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3)C[C@H]2C(=O)Nc2ccc(F)cc2)CC1	103242349	ULPDAYBJEZBXIP-XUVXKRRUSA-N	455.511	2.805	30	1	JFEF	
CNC(=O)c1ccc(C#Cc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1	223530434	PYBDYTDDQZGBLA-FXAWDEMLSA-N	452.383	2.811	30	1	JFEF	
N#Cc1nc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)ccc1N1CCCOCC1	1772614963	JDBGDDASGUFFTO-UHFFFAOYSA-N	472.553	2.608	30	1	JFEF	
COc1ncc(-c2ccc3ncnc(O[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C#N	1857599337	CLHYSZTZEQJHBK-FQEVSTJZSA-N	459.506	2.978	30	1	JFEF	
COC1=C2[C@@H]3CC[C@@]4(OC(C)=O)[C@@H]5O[C@H]5CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@@H]([C@@H]2CCC(=O)OC2)C1=O	2356712254	VMSQDMINICETPR-UUNSKSBMSA-N	486.561	2.914	30	1	JFEF	
CCC1CCN(C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c(Cl)cccc23)CC1	27895606	JAJDQBTVKBIUHQ-HXUWFJFHSA-N	494.061	2.842	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95598824	QGCSULGXLRXSEW-DCLXLUIPSA-N	499.633	2.774	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)Cc1ccncc1	95703403	QOTUJOKKRIHCTO-LZCXECNNSA-N	485.588	2.624	30	1	JFEF	
O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H](CO)N12	95796987	FRCJHAJPTLPMOO-ZRRKCSAHSA-N	486.593	2.587	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95797325	PYKGMKSKEBILNH-PNIUZAESSA-N	457.574	2.754	30	1	JFEF	
Cc1nc2ccc(-n3ncc(C(=O)C4=C[C@@H]5C=C(C(=O)N6CCC(F)(F)C6)C=C[C@@H]5N4)c3N)cc2[nH]1	205251181	CUZNDTRYWVRYQO-YJBOKZPZSA-N	491.502	2.658	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@H](O)[C@]34CC[C@H]5[C@H]([C@@H]3CC[C@@H]42)[C@@H](O)C=C2[C@@H](O)C=CC(=O)[C@@]25C)C1	1857539392	XNHHHDWDVNZCPD-AVHNCUCFSA-N	484.589	2.591	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)Nc3cccc(-n4cnnn4)c3)C(=O)[C@]12C	2356766116	KSYIPNQKVJIHEL-RUZDIDTESA-N	487.472	2.656	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@]5(O)C[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	44387414	QJHBFAPCBZSCME-UASLHZFFSA-N	462.627	2.770	30	1	JFEF	
CCCCCCC/N=C(\N)N/C(N)=N/CCCCCC/N=C(\N)N/C(N)=N/CCCCCCC	146946518	ZRENUQAQYWWNPM-UHFFFAOYSA-N	480.750	2.926	30	1	JFEF	
COc1cccc(COC(=O)N2CC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)C2)c1	222090179	FMNCYGGBZQOQPI-UHFFFAOYSA-N	460.494	2.996	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC[C@@H](F)C(C)(C)O	1772581205	PCZDTCOMNUMZOV-RTBURBONSA-N	486.523	2.652	30	1	JFEF	
CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@H]1CC[C@@H](OC(C)=O)[C@@]21CO1	14973700	UWRDCNVTKORVMI-LZOTXGRASA-N	460.479	2.523	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCN(C)CC3)cc2)c2ccccc2n1	40956270	BWCDPDUCUGVEMN-UHFFFAOYSA-N	469.563	2.866	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95708831	XXFQEROVZJYNRO-BKSPAHHJSA-N	486.634	2.585	30	1	JFEF	
CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(S(N)(=O)=O)c1	587895087	CIYMTSBQPPSXQR-UHFFFAOYSA-N	469.346	2.528	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	1857607678	BLTRHMXYDSWHKQ-RTRPFIRXSA-N	486.605	2.610	30	1	JFEF	
CCCN1CC(=O)N2[C@@H](Cc3c(n(Cc4ccc(C(=O)NO)cc4)c4ccccc34)[C@H]2C)C1=O	1857649233	PNSCXVKMXNVVCY-ZHRRBRCNSA-N	460.534	2.875	30	1	JFEF	
CC1(C#N)CCN(c2c(C(=O)N3CCN(S(C)(=O)=O)C(C)(C)C3)cnc3ccc(F)cc23)CC1	1857763918	RGJCAMFUXJFCCL-UHFFFAOYSA-N	487.601	3.000	30	1	JFEF	
C=C1[C@H]2[C@H](O)[C@H](O)[C@@](C)(O)[C@H]3CC[C@](C)(OC(=O)CCC)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O	2356407569	FBVUBVZLRARJNV-ZEAQYLGUSA-N	482.614	2.519	30	1	JFEF	
N#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1	13438724	CCBJMQPSBBHXRQ-OALUTQOASA-N	496.372	2.830	30	1	JFEF	
O=C(O)CC[C@H](/N=C(C(=N\[C@H](CCC(=O)O)C(=O)O)\c1ccccc1)/c1ccccc1)C(=O)O	31900065	DFAPQIOKWBUOPT-RSCCWFELSA-N	468.462	2.601	30	1	JFEF	
C=CCN1c2ccccc2[C@]23CCC(=O)N(CCCOC(C)C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13	36381565	QWHURDFEOLMYIH-HOFKKMOUSA-N	495.576	2.749	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95700056	MQVORCNLQMAHNV-MSYCTHLASA-N	476.639	2.721	30	1	JFEF	
O=C1[C@@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@H](O)[C@@H](O)[C@H]3[C@H]2C(=O)N1c1ccc(F)cc1F	195499872	ZDSGMHGVDUGDOG-DEXNQXJYSA-N	470.472	2.795	30	1	JFEF	
COc1cc(C#N)cc(-c2csc([C@]34CN(c5ncc(F)cn5)C[C@H]3C(=O)N(C)C(=N)N4)c2)c1	1857649467	GDMOHIQJNDBNLW-MBSDFSHPSA-N	477.525	2.553	30	1	JFEF	
C=C1C[C@@]2(CNC(=O)c3cccc4nc(C(=O)NCCN5CCOCC5)cn34)C[C@@H]3C[C@@]3(C)[C@H]1C2	2356690424	WRVBZSIYLUNGLX-IHKGIWLBSA-N	477.609	2.509	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCNC3)cc2)c2ccccc2n1	28373817	QKSLJJWUWAALHK-DEOSSOPVSA-N	469.563	2.771	30	1	JFEF	
C[C@@H](C(=O)N(C)Cc1ccccc1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCN3CCOCC3)nn2)O1	40895530	ZXMHJUXXJRAYGD-ULDOEVFSSA-N	479.625	2.755	30	1	JFEF	
CONC(=S)N/N=C1\C(=O)N(CN2CCN(c3ccc(Cl)cc3)CC2)c2ccc(C)cc21	66077708	QHKSLDLRRKWNQZ-GFMRDNFCSA-N	473.002	2.504	30	1	JFEF	
C=CC[C@@H](C)[C@@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961950039	KRSKAEPIOLXGIT-FVPNVTLFSA-N	463.578	2.806	30	1	JFEF	
CN(Cc1ccc(OCCCCC(=O)NO)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	1857613366	SNDJFRCGTHHVGT-DEOSSOPVSA-N	489.523	2.631	30	1	JFEF	
C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H]2O[C@@H]2[C@]2(O)CC=CC(=O)[C@]12C)[C@@H]1CO[C@H](O)[C@@]2(C)O[C@]12C	2356360690	LRFATUKTWNNSFI-PFXUHHKASA-N	466.574	2.996	30	1	JFEF	
CCC1CCN(C(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c2oc2ccccc23)CC1	27899995	YOYJQOVLONZRHH-HXUWFJFHSA-N	499.637	2.935	30	1	JFEF	
Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cnc[nH]3)C2)c1	28815982	ANBCZUCKELPPCI-HSZRJFAPSA-N	487.589	2.837	30	1	JFEF	
CCSc1ncccc1C(=O)N1CC[C@@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O	40979487	BMZVUMSBUURNOU-OAQYLSRUSA-N	460.563	2.841	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95727970	BVBOWNKSLWXRAM-JXALWOEJSA-N	499.633	2.774	30	1	JFEF	
COCCCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21	221948108	FMTQWCIBQDNGGD-LAOBSVPGSA-N	472.589	2.971	30	1	JFEF	
CO[C@H]1/C=C/C=C/C=C/C[C@@H](O)[C@H](C)[C@H](O)/C(C)=C\CCC2=CC(=O)C=C(NC(=O)C1)C2=O	238765490	KDVQXJCAPWJRKD-AMGURRSUSA-N	455.551	2.627	30	1	JFEF	
C[C@@](O)([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@@H]3CC[C@@]21C	257628999	XSDOAUFXJBFVLE-PKCCLWTPSA-N	486.605	2.707	30	1	JFEF	endogenous,in-man
C[C@@H](N=c1nc(-n2ccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C3(C#N)CC3)c2)[nH]1)C(F)(F)F	1857764223	VXRYLBWUODLCCR-SNVBAGLBSA-N	483.380	2.976	30	1	JFEF	
C[C@@](O)([C@@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C	2356595222	XSDOAUFXJBFVLE-COPPJMFNSA-N	486.605	2.707	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)NC3CCCCC3)C(=O)[C@]12C	2356762873	ZBFJIOSGNBHHME-AREMUKBSSA-N	482.533	2.607	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CCOCC2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	95605360	HTUSBOZARLPSMZ-RNHFSVANSA-N	490.666	2.575	30	1	JFEF	
C=C1CO[C@]2(O)[C@H]1C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)[C@@](O)(CO)C[C@H](C)C[C@@H](C)CC)[C@]13O[C@H]23	169339361	MMGJJGNQFININV-TXTDCXCQSA-N	466.615	2.953	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	255227830	LQKIRCWMZFJFKX-AULARHRYSA-N	468.568	2.610	30	1	JFEF	
N#Cc1cc(N=c2nc(-n3ccc(C(F)(F)F)n3)[nH]c(=N[C@H]3CCC(F)(F)C3)[nH]2)ccn1	1857771933	LUJOXCPZQNCMMB-NSHDSACASA-N	451.363	2.530	30	1	JFEF	
CO[C@@H]1C=CCCC=CC(=O)O[C@H](C(C)=C[C@H](C)C(=O)C=CCC2CC(=O)NC(=O)C2)[C@@H](C)[C@H]1O	2356475668	LQVKRWFHOOILCY-NYTMVSHBSA-N	487.593	2.967	30	1	JFEF	
CC(C)CC#Cc1ccc([C@@H]2[C@H]3CN(C(=O)c4ccc5c(c4)OCO5)CC(=O)N3[C@H]2CO)cc1	95664850	HOROQZCWPGBNAR-TVZXLZGTSA-N	460.530	2.624	30	1	JFEF	
CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C	104374604	FSXIAGKJGAICJL-NZQKXSOJSA-N	472.630	2.955	30	1	JFEF	
N#Cc1cccc(S(=O)(=O)N2CCN(C(=O)c3cccc(-c4ccc(F)cc4)n3)CC2)c1	113660266	XWQBSSXPKGIISU-UHFFFAOYSA-N	450.495	2.906	30	1	JFEF	
C=C1[C@@H]2O[C@@H]3C=C(C)[C@@]4(N[C@@H](C)Cc5ccc(F)c(Br)c54)[C@@H](O)[C@]3(CO)[C@@]1(C)C[C@H]2O	587837949	LPFFENHNXWLNSD-AAKANGNJSA-N	494.401	2.712	30	1	JFEF	
C=C(C)C(=O)CC[C@@H](C)[C@@H]1CC[C@](C)(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]2CCC(C)=C[C@@H]12	28648493	FUKSLTWQOHMTIM-KPKVPHJQSA-N	466.615	2.506	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN(C(=O)c3cccc(C)c3)C2)cc1	28951495	RYUNWXPVOIGBCD-VWLOTQADSA-N	484.574	2.599	30	1	JFEF	
C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95732834	GRNMGBYBKFXPAP-NAZDKBRTSA-N	492.682	2.700	30	1	JFEF	
CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1C	104374594	FSXIAGKJGAICJL-NFBKMPQASA-N	472.630	2.955	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)O[C@@H]2CCCOC2)CC1	222100590	CNRGLZBBGDRZTM-GOSISDBHSA-N	470.505	2.885	30	1	JFEF	
COC1CCC(O)(CCNC(=O)c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC(C)C)CC1	1772592208	JXBOOVITOBTQKE-UHFFFAOYSA-N	477.569	2.947	30	1	JFEF	
C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)[C@H](O)[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356586105	LLALJIDXOPBDFG-YQJRMVMLSA-N	462.627	2.770	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@@H](C)CCC[C@@](C)(OC(C)=O)[C@H]3CC[C@@](C)(O3)[C@@H](O)C[C@H]12	2356709226	TUPKWCKPSBAMQW-UMMKNZBSSA-N	452.544	2.846	30	1	JFEF	
CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO	26566766	DDRIRFSIULAOBN-NHCUHLMSSA-N	452.511	2.796	30	1	JFEF	
CC#CCN1C[C@@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1	28821953	LBHPINDOHXBHHL-UKILVPOCSA-N	456.546	2.693	30	1	JFEF	
COc1c(-c2ccc3c(c2)CC/C3=N\NS(C)(=O)=O)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C	59185287	BSGREXYSTRLYNX-SZXQPVLSSA-N	496.589	2.698	30	1	JFEF	
CC(C)OCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCOCC3)cnc21	64527019	QUJQUFYFSOCPCW-UHFFFAOYSA-N	476.537	2.843	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95731579	RTCSRSPLRRSOHD-DCLXLUIPSA-N	484.618	2.723	30	1	JFEF	
COCC#Cc1ccc(CC[C@H]2O[C@H]3CC[C@@H](CO)O[C@H]3C[C@@H]2n2cc(C3(O)CCCC3)nn2)cc1	95793507	UDQCXMXCCGEFEA-BONDPLATSA-N	495.620	2.909	30	1	JFEF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(N)=O)Cc2ccc(O)cc2C12CCC(CC#N)CC2	961946241	BGRYBGMJUVPERJ-MXKVDPHFSA-N	488.588	2.677	30	1	JFEF	
C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@@]2(C)C(=O)[C@H]1OC(=O)C(C)=CC	2356410592	PCVNWLLLIYHKJV-FWMUPONTSA-N	464.555	2.567	30	1	JFEF	
N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2cccs2)CC1)c1ccccc1	3250522	XQMKDKPJBHSDKB-UHFFFAOYSA-N	461.565	2.639	30	3	JFEF	
CCCCSC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12	27900103	XPOQXWYUGUTRHG-GOSISDBHSA-N	479.672	2.666	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701839	VGIKUUFPOPGEGA-SEPYTNNBSA-N	462.550	2.709	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95716815	QGCSULGXLRXSEW-SKPFHBQLSA-N	499.633	2.774	30	1	JFEF	
CC[C@@]12C=C(C)[C@@H]3[C@H](C)[C@H](O[C@H]4CC[C@@H](O)[C@@H](C)O4)C4=CC(=O)C=C(O1)[C@]43NC(=O)C(C)=C2O	199652539	QPTGEVJZVKQTAR-XUIINNCXSA-N	471.550	2.742	30	1	JFEF	
N/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F	205435479	WXLBOXDLIHXGPJ-VYVUJPJFSA-N	467.436	2.779	30	1	JFEF	
C=C1[C@H]2C[C@@H]3OC(=O)C=CC=CC(=O)OCC[C@H](C)[C@H](O)C(=O)OC[C@@]4(CCC(C)=C[C@H]4O2)[C@@]13C	606566188	TVDLZHBXZUICCI-UFPAQIQQSA-N	486.561	2.958	30	1	JFEF	biogenic
CN1CCN(C2=C(Cl)[C@]3(N[C@H](C(=O)O)Cc4cc(F)ccc43)c3ccccc3C2=O)CC1	962918440	HQGPHFPRENPAFG-YADARESESA-N	455.917	2.562	30	1	JFEF	
COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(OC)c(OC)c2)cc1	104009303	PWTVIHITUYRBKN-AGGMBTAESA-N	455.463	2.999	30	3	JFEF	
COc1ccc(CNc2nnc(N3CCN(CCO)CC3)c3ccc(C#N)cc23)cc1Cl	13834377	LNUDGFXJILBIHY-UHFFFAOYSA-N	452.946	2.890	30	1	JFEF	
CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4cccc(F)c4)C[C@@H]23)cc1	95797022	CLEQMQKIMXWXCD-ARNLJNQMSA-N	470.566	2.583	30	1	JFEF	
C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CCCCC1)O2	95867179	PFFMDVLFLZXIRO-XUJKJYMVSA-N	457.615	2.546	30	1	JFEF	
CC(C)=CC(=O)O[C@@H]1/C=C/[C@@](C)(CC[C@@H](O)C(C)(C)O)C/C=C(/CO)C(=O)/C=C\[C@@]1(C)O	95919361	GFAQUYIQNBAVAL-AVKDQZJJSA-N	450.572	2.538	30	1	JFEF	biogenic,in-vitro
N#Cc1ccc(COC2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	169323133	ILDYHFQYTRABSG-XMMPIXPASA-N	453.493	2.997	30	1	JFEF	
COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@H]1c1cc2cc(OC)ccc2n2nnnc12	299834773	VMPPAIQZJOHRHV-OAQYLSRUSA-N	497.515	2.635	30	1	JFEF	
C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@](C)(COC(=O)C(C)C)[C@H](OC(C)=O)C[C@@H]4CO[C@]2(CC1)[C@]34O	2356323767	NPLMEFDXIMEPNJ-PRTBFLKWSA-N	474.550	2.951	30	1	JFEF	
CN[C@H](CCO)Oc1c2cc(cc1OC)CC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	2356372529	HBZIVGGOYXZWRG-LVXARBLLSA-N	497.588	2.509	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@]23O[C@@H]13	2356456607	KWAUEUQHUYWWTO-PZFCTJDASA-N	458.551	2.771	30	1	JFEF	
CC=C[C@@H]1O[C@]1(C)c1cc(=O)c2c(CC(=O)O)cc3c(c2o1)C(=O)c1c(O)ccc(O)c1C3=O	2356463033	MAUMGBVGKFVQCP-MQNRADLISA-N	462.410	2.797	30	1	JFEF	
CC=C(C)C(=O)O[C@H]1[C@H]2[C@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@]34C[C@H](C)[C@H](O)[C@@]3(C=C(C)[C@H]1O)O4)C2(C)C	2356523279	LXAAZEDGZDPXIG-SYIHKPNBSA-N	490.593	2.503	30	1	JFEF	
C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@H](OC(C)=O)[C@@](C)(O)C[C@H]2C=C(C(=O)O2)[C@@H](OC(C)=O)C1	2356829707	JBICDDZRZXQOIJ-BFDIPOIFSA-N	490.505	2.734	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95716829	QGCSULGXLRXSEW-NMMYMHLASA-N	499.633	2.774	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95730690	YVWHEBSLRQSAGP-YZZKKUAISA-N	479.581	2.892	30	1	JFEF	
C[C@H]1CCC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C/C[C@H](CO)C1=O	101709982	GLCQILWZXNNVNR-MMXOOENZSA-N	481.589	2.603	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1	148734025	ABBYYXANEINXOV-UHFFFAOYSA-N	458.541	3.000	30	1	JFEF	
COCCOCOCC#Cc1ncccc1C#CC[S@](=O)c1c(F)c(F)c(F)c(F)c1F	1857639109	HVSITGVFFQHDES-YTTGMZPUSA-N	473.419	2.925	30	1	JFEF	
C=C(CC[C@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO	2356698863	RFMGKGFJXNLBSR-KARZUVEASA-N	480.686	2.634	30	1	JFEF	
O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Cl)c2)/C1=C(/O)c1ccc2c(c1)OCO2	100530472	MGCGVTJTRLAXKT-SADKCHQCSA-N	470.909	2.823	30	3	JFEF	
NC(N)=NC(=O)c1ccc(CSc2ccc(-c3nc4ccccc4[nH]3)cc2)c(S(N)(=O)=O)c1	28819123	WLNYPRVBLQHHIP-UHFFFAOYSA-N	480.575	2.583	30	1	JFEF	
N#Cc1cccc(Cn2cc(CN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)c1	64415773	XOIUZYSQOPUPOH-VWLOTQADSA-N	490.518	2.620	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ncc(C#Cc3cccnc3)cc2C1=O	95699900	FZYGVVWLLPUFTP-YZIHRLCOSA-N	485.588	2.624	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95708913	ULLSTWRFAGHMOM-YOSAUDMPSA-N	463.578	2.764	30	1	JFEF	
O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(-c3cccnc3)c2)cc1)NO	96284912	AACHNFJXJZIPFX-UHFFFAOYSA-N	492.351	2.874	30	1	JFEF	
CC(C)=CC(=O)O[C@@H]1C=C[C@@](C)(CC[C@H](O)C(C)(C)O)CC=C(CO)C(=O)C=C[C@@]1(C)O	299808036	GFAQUYIQNBAVAL-ZNDGRNAPSA-N	450.572	2.538	30	1	JFEF	
C#CCSc1nc(NNC(=S)NCc2ccccc2)c2nnn(Cc3ccccc3)c2n1	1857747073	KWADJVPBYCUBHU-UHFFFAOYSA-N	460.592	2.986	30	1	JFEF	
C=C(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC[S@@](C)=O)NC(=O)[C@H](NC(=O)CCCCC)C(C)C	2356841343	NHLBOKNHQIEJIH-JRSSYBLISA-N	499.718	2.637	30	1	JFEF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	61898723	FNIHZEJUYPUUAP-NRFANRHFSA-N	457.939	2.739	30	3	JFEF	
CC(=O)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CC1	45245568	OYNXBIHVQMLXIA-UHFFFAOYSA-N	452.916	2.793	30	1	JFEF	
Cc1cccc(NC(=O)CC[C@H](NC(=O)c2ccc(Br)cc2)C(=O)NCC#N)c1	82064450	ZNUGVSANPNZKDL-SFHVURJKSA-N	457.328	2.915	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCn4cnnc4C3)c(Cl)c2)c1C#Cc1ccc(N)nc1	167449580	OLLQSKSTOJYQJW-UHFFFAOYSA-N	484.951	2.984	30	1	JFEF	
O=C(Cc1ccc(Br)cc1)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	36185332	ASZMIIWBLHREJD-QZTJIDSGSA-N	479.396	2.608	30	1	JFEF	
CS(=O)(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1	95557045	TZUIJGLTRUKCJZ-UHFFFAOYSA-N	496.511	2.542	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(OC)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95702790	UIVFTWDDRSITEY-KHCICDEESA-N	479.577	2.579	30	1	JFEF	
COc1ccc(CNS(=O)(=O)c2ccc3c(c2)/C(=N/Nc2ccccc2[N+](=O)[O-])C(=O)N3)cc1	145920520	UTTCYBRFENJZNV-UHFFFAOYSA-N	481.490	2.850	30	1	JFEF	
C[C@H]1C=C[C@H]2[C@H]1C[C@H]1/C=C\CC/C(O)=C3/C(=O)N[C@H](C3=O)[C@@H](O)CCNC(=O)/C=C\C=C\C[C@H]21	169292395	YVLAFZPZBWKPAA-FVPITAHBSA-N	466.578	2.660	30	1	JFEF	
CCN1CCC[C@@H]1CNC1=C2C(=O)c3c(O)ccc(O)c3C(=O)C2=C(NC[C@H]2CCCN2CC)CC1	299848684	INZVTWGAPRONFP-QZTJIDSGSA-N	494.636	2.927	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NC1CC(F)(F)C1	1772615860	WHAIRRCGWUFOEV-QGZVFWFLSA-N	473.459	2.736	30	1	JFEF	
C=CCN1C(=O)[C@@H](CC(=O)N2CCN(C(=O)OCC)CC2)[C@]2(C(=O)OCC)CCCCCC=C12	203464923	KDPCOFSQRFGPGN-KBMIEXCESA-N	475.586	2.719	30	3	JFEF	
C=C(C)CN([C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1)S(=O)(=O)c1cccnc1	28355318	NIACYCIOHPNBOW-NRFANRHFSA-N	462.579	2.885	30	1	JFEF	
CN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccc(C#N)cc2)CC1	66251978	OXNOGHWXQJKIJL-VWLOTQADSA-N	466.536	2.912	30	1	JFEF	
CC[C@H](C)[C@H](N/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)C(=O)O	101619661	WPTIYOIJEQLHRS-LBWQCTBNSA-N	457.479	2.658	30	1	JFEF	
N#Cc1c[nH]c(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)n1	103281352	OAHQBHZVIMWXNT-UHFFFAOYSA-N	455.540	2.653	30	1	JFEF	
N#Cc1ccc(N2CCN(c3cccc(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)n3)CC2)cc1	139485337	SFRMZQRVZHWXHO-PAFSKFGESA-N	457.578	2.949	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(C(=O)OCC(F)(F)F)CC1	218409720	NJYWOFTZCPFQSF-UHFFFAOYSA-N	469.399	2.663	30	1	JFEF	
CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	2356733511	BIDMRMSYBLPURS-PTEPMYCGSA-N	492.650	2.536	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](C[C@H](O)C6=CC=CC(=O)[C@@]65C)[C@]3(O)CC[C@@H]24)C1	2356761262	SLWBVOUPUSEZHZ-VMABFHSZSA-N	482.573	2.944	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3nc4ccccc4o3)CC2)cc1	28816888	XWVXWDVYQZEQBA-UHFFFAOYSA-N	483.546	2.796	30	1	JFEF	
CC/N=C(/NCCCN(C)C)N(CC)Cc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O	49034749	GGLXLVAUMFNCFU-UHFFFAOYSA-N	468.650	2.677	30	1	JFEF	
Cn1nc(C(F)(F)F)c2cc(C(=O)N[C@@H](Cc3c(F)cccc3F)C(=O)NCC#N)sc21	82065567	CZZNJUKQNNHBNR-ZDUSSCGKSA-N	471.411	2.913	30	1	JFEF	
N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CO)CC3)n2)CC1	261097569	FRSYNWVGAXCQQV-MXVIHJGJSA-N	473.581	2.946	30	1	JFEF	
C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)[C@@H](O)[C@@H](C)C=CC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356715694	OZDYYVVFUQMENY-UAJXAOERSA-N	465.590	2.958	30	1	JFEF	
NC(N)=NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@H](N)Cc1ccccc1	36285362	ZPOQUKYSTRZAFA-JIMJEQGWSA-N	473.621	2.950	30	1	JFEF	
O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1	95875637	BVEYOELXLRZLHX-REUBFRLUSA-N	473.617	2.732	30	1	JFEF	
N#Cc1c[nH]c(C(=O)Nc2ccc(CCS(=O)(=O)N3CCOCC3)cc2C2=CCCCC2)n1	103287085	FGFCWZPEWPVGHY-UHFFFAOYSA-N	469.567	2.696	30	1	JFEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cccnc21	587764737	BCSCCNCNJPIEBG-DOYUUMQYSA-N	486.341	2.920	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@]2(C)O[C@H](O)[C@]34CC[C@H]5[C@@H](C[C@@H]6O[C@@]67[C@H](O)C=CC(=O)[C@]57C)[C@@H]3CC[C@@H]24)C1	2356506726	JAQPZFGKYMQWIT-RZIGGZOPSA-N	484.589	2.832	30	1	JFEF	
C=C1[C@@]2(C)C[C@@H]3[C@](C)(CCC(=O)OC)[C@H](C(C)(C)O)CC[C@]3(C)[C@@]13C(=O)O[C@@H](C)[C@@]3(O)C2=O	2356790018	DZWRLKXOLCEPOT-KITPHEAPSA-N	462.583	2.961	30	1	JFEF	
Cc1cc(C)n(-c2nc3ccccc3nc2N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)n1	9605397	GTKWQIGVURQRBC-UHFFFAOYSA-N	473.562	2.815	30	3	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2C(=O)O)Oc2ncc(C#CC3CC3)cc2C1=O	95715984	YSLCQOHPQKKJSC-WYEJZRMESA-N	491.588	2.893	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(F)c2)c1C#Cc1ccc(N)nc1	148954321	OMGUIYONHJSMEG-UHFFFAOYSA-N	472.524	2.526	30	1	JFEF	
COc1ncc(-c2cc(OCCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F	1857558205	GFNCBXHTOLPQCT-UHFFFAOYSA-N	493.499	2.962	30	1	JFEF	
CS(=O)(=O)c1cccc(-c2cccc(C(=O)N[C@@H](Cc3cccnc3)C(=O)NC3(C#N)CC3)c2)c1	1857756164	GFKQJCZJFHQYEL-QHCPKHFHSA-N	488.569	2.666	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4[C@H](O)[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356389139	JDXYJGMBBZUXJW-HODYBQHYSA-N	486.605	2.610	30	1	JFEF	
COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O	2356491644	MKRUQZJVIBXVNG-GYHAGCQOSA-N	490.637	2.986	30	1	JFEF	
CS(=O)(=O)OC[C@@H]1CN(S(C)(=O)=O)c2cc(OCc3ccccc3)c(Br)cc21	27417269	IXYSKUSRCDKPBJ-AWEZNQCLSA-N	490.397	2.868	30	1	JFEF	
N#Cc1ncc2nc1OC/C=C\COc1cc(OCCN3CCOCC3)c(Cl)cc1NC(=O)N2	28963193	POANVRKYMQAYOV-UPHRSURJSA-N	486.916	2.684	30	1	JFEF	
Cc1cccc(Cc2noc(COc3ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc3)n2)c1	169686546	TZQANFIXLOGJQP-QHCPKHFHSA-N	473.551	2.789	30	1	JFEF	
CC(=O)O[C@H]1[C@@H]2O[C@@]23[C@@H]2C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@@H]1c1ccc(=O)oc1	2356456606	KWAUEUQHUYWWTO-NGPHPXMESA-N	458.551	2.771	30	1	JFEF	
CN(C)c1ccc(S(=O)(=O)C[C@@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1	35259861	GGDBEAWECIWXTD-LJQANCHMSA-N	455.458	2.806	30	1	JFEF	
CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C	73259042	HGHVKBWSAOTJGC-FQEVSTJZSA-N	497.603	2.864	30	1	JFEF	
COc1cc2c(cc1Cl)n(O)c(C#N)c(N1CCN(c3ccc([N+](=O)[O-])cc3)CC1)[n+]2=O	139101673	IDSZEXQGHZWESU-UHFFFAOYSA-N	457.854	2.562	30	1	JFEF	
CC(C)C[C@H](N[C@@H](C(=O)NC(C)C)c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(=O)NCC#N	82064461	FWSMTTFAYIRHTE-BJKOFHAPSA-N	498.649	2.967	30	1	JFEF	
CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)(C)O)C2=C[C@H](OC(=O)CC(C)C)[C@]3(CO3)[C@H]21	86001891	QHYRSOLVOPZTHU-IYSVFYNNSA-N	480.554	2.803	30	1	JFEF	endogenous,in-man
N#Cc1ccccc1N1CCN(C[C@H](O)COCCOc2ccc(Br)cc2)CC1	103254557	LSUALCBAQMHWQL-FQEVSTJZSA-N	460.372	2.899	30	1	JFEF	
N#Cc1c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[n+](=O)c2cc(Cl)c(Cl)cc2n1O	377811321	OIEQLSNEBYNGRD-UHFFFAOYSA-N	457.231	2.681	30	1	JFEF	
Cc1cc([C@@](C)(O)C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2C(F)(F)F)no1	473194899	VRPDQGBLEUEQJI-FQEVSTJZSA-N	464.375	2.755	30	1	JFEF	
C[C@@H]1C[C@@H](C#N)N(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1	1857636518	XQOJXDHYAGCYIB-DKLXNKCPSA-N	495.574	2.676	30	1	JFEF	
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@@H]3[C@H](C[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]542)OC(=O)C=C[C@@]13C	2356332714	JDBBJFOPZDNBDA-DYNPPZTISA-N	470.518	2.895	30	1	JFEF	
CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@]2(C)O[C@]2(C)[C@H](O)[C@@H]3C=CC[C@@H](C)C1=O	2356853859	RKAAAUXLURSKIV-HTTDRAQESA-N	479.573	2.666	30	1	JFEF	
CONC(=S)N/N=C1\C(=O)N(CN2CCN(c3ccc(Cl)cc3)CC2)c2ccc(Cl)cc21	66101432	GWXXIJFQFMDFSW-CLCOLTQESA-N	493.420	2.849	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701841	VGIKUUFPOPGEGA-MFEFFIJZSA-N	462.550	2.709	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95818471	SCHCLHIYPCUKJS-ROKPMTFOSA-N	478.593	2.751	30	1	JFEF	
O=C1COc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc2N1CC#CI	103296106	JXFGVDINLGKISK-UHFFFAOYSA-N	494.191	2.887	30	1	JFEF	
COC(=O)[C@@]12O[C@]1(CC(CO)=C(C)CCC1=CCNC(N)=C1)C(=O)c1cccc(CC(C)C)c1C2=O	2356834570	KCQZQHQVLDOLON-VSGBNLITSA-N	494.588	2.754	30	1	JFEF	
O=C1N=c2ccc(Br)cc2=C1N/N=C\C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1	34865153	XQWSXOBTGZVEHM-IMBWXTMRSA-N	491.389	2.756	30	1	JFEF	
N#Cc1cc(CN2CCC(N(N)CC(=O)N3CSC[C@H]3C#N)CC2)ccc1-c1ccccc1	49090017	XPRKIHLPNRANSK-HSZRJFAPSA-N	460.607	2.790	30	1	JFEF	
CC1(C)O[C@@H]2CC(=O)OC[C@]23C1=C(O)C(=O)[C@]1(C)[C@H]3CC[C@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	95889820	SNGHLUWTFLYPMT-OJBULMGOSA-N	484.501	2.943	30	1	JFEF	
C[C@H](O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cn1	204996429	FEYSECLENPHWLW-HNNXBMFYSA-N	469.546	2.814	30	1	JFEF	
O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCC(F)(F)F)cn1	205543183	PNUGCHCVDNISAD-HNNXBMFYSA-N	451.302	2.967	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1N[C@@H]1CC[C@@H](F)C1	1772599752	FUGDNJSQRKMYJH-GPMSIDNRSA-N	469.496	2.828	30	1	JFEF	
CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CC[C@@]3(CO3)[C@@H]12	2356651639	VCZVGBOYLLERBO-FNQAWZDCSA-N	490.549	2.949	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H]1O[C@@H](CC[C@]1(C)OC(C)=O)[C@](C)(O)CCC[C@H](C)[C@H]2OC(C)=O	2356688556	DTSWFOFFGOCDHK-RBCPDJBLSA-N	452.544	2.846	30	1	JFEF	
C[C@@H](O)[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@H]3O[C@]4(O)[C@H](C)[C@@H](C)OC(=O)[C@]4(C)[C@H]3C2=CO1	59585735	PBISBEASQMKTKM-CKJGTLLZSA-N	450.915	2.724	30	1	JFEF	biogenic,in-vitro
C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@H](C)CC)CC[C@@H]1C	72110823	CDUXJTBXTOQGFF-MMQSJVCDSA-N	464.599	2.715	30	1	JFEF	
C[C@@]1(CCC(=O)Nc2c(O)ccc3c(=O)[nH]c(=O)oc23)C(=O)C=C[C@]23C[C@@H]4C[C@H](O[C@]4(C)C2)[C@@H]31	102891634	QPYJCWMWYJIYBV-GCCSFMSHSA-N	466.490	2.625	30	1	JFEF	
CCCC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H](CC(=O)C[C@]3(O)C(=O)C(C)=C[C@@H]32)[C@@H]2C(C)(C)[C@@]12OC(=O)CCC	169693519	DSQFKUKVDCXORL-TVSVHDMGSA-N	490.593	2.673	30	1	JFEF	
COCCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21	219296636	UCFPAQYLFQEDGE-MSZDEVHKSA-N	476.552	2.720	30	1	JFEF	
C/C(=C/C[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)COC(=O)CN(C)C	299852745	WYLIFEZBOYKBCM-LOQAKILKSA-N	481.545	2.840	30	1	JFEF	
NS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(Cl)c(C(=O)O)c1	587896949	YEGXKAAASAGXGB-UHFFFAOYSA-N	475.737	2.703	30	1	JFEF	
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]21C	2356375736	JYPMSJITQKQQAN-HJRQPGORSA-N	458.551	2.945	30	1	JFEF	
COC(=O)[C@@H]1C[C@H](O)CN1C(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	2356667012	RKYPLHATGRPXGA-BNYBGCSUSA-N	488.625	2.818	30	1	JFEF	
C/C(=N\NC(=S)NNC(=S)Nc1ccc(I)cc1)c1ccccn1	13650676	HOENGRBQWLXHEY-VXLYETTFSA-N	470.365	2.776	30	1	JFEF	
C=CCC(=O)Nc1c2n(c(=O)n(CCc3scnc3C)c1=O)C[C@H](Cc1ccccc1)N2	82205396	WOAJFGGGFMOVMO-KRWDZBQOSA-N	451.552	2.569	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccncc3)cnc2O[C@@H]1CN(C)Cc1ccncc1	95702053	GSEVYHBBKMSBQK-ISJBWFOZSA-N	485.588	2.624	30	1	JFEF	
C=C1C(=O)[C@]23[C@H](OC(C)=O)C[C@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]4(C)[C@H]2CC[C@@H]1[C@H]3O	238772745	IGIRRJKMVYDPHK-KMOCTKRQSA-N	476.566	2.750	30	1	JFEF	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC=C2C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]21C	255288097	ZYXLMHXQZHELAP-QTYCUOQYSA-N	462.627	2.659	30	1	JFEF	
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C=NOCC(=O)O)o2)cc1	299807427	GFZSYLKDYCJNJJ-UHFFFAOYSA-N	457.386	2.990	30	1	JFEF	
C[C@]12C[C@H](Cc3ccc4c(c3)CC[C@@H]3[C@@H]4C[C@H](O)[C@]4(O)CC=CC(=O)[C@]34C)O[C@@H](O)[C@]1(C)O2	2356431806	GGGQSQPWDFDBEV-PGEVPXKISA-N	454.563	2.561	30	1	JFEF	
CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)[C@H]3CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	95889822	SNGHLUWTFLYPMT-PUNZLCTASA-N	484.501	2.943	30	1	JFEF	
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)Nc1ccc(N2CCNCC2)nc1	1772645517	LXYSEDXJTKGDDP-UHFFFAOYSA-N	482.552	2.564	30	1	JFEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	2356314152	MOZCRNPMXCKDLP-LPNIMNJXSA-N	456.535	2.961	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23[C@@H](O)C=C[C@@](C)(O)C1=O	2356717428	RERIIFVZOREWKX-DFXAEFMGSA-N	465.590	2.587	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CCNC[C@H]3C(=O)NO)cc2)c2ccccc2n1	28354562	VTKKCTKODCNOOX-VGOFRKELSA-N	469.563	2.627	30	1	JFEF	
CN1CCC[C@@H](C(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)C1	254075364	FMTCXQTXVCANEY-UCMVVLJUSA-N	487.637	2.674	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@@H]4CC[C@@]32C)C1	255221897	JVEUOKCSZLCPOI-SJXVKXAUSA-N	486.605	2.610	30	1	JFEF	
N#Cc1ccccc1N1CCN(C[C@H](O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1	1857536334	BXENODAZXSHYNF-VWLOTQADSA-N	495.583	2.537	30	1	JFEF	
CC(=O)N[C@@H](Cc1ccccc1C#N)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3	1857631666	WMBYIJBMSOSYHU-IQEBICGOSA-N	462.594	2.537	30	1	JFEF	
C=C1[C@H]2CC[C@]3(C)[C@H](C4=CCO[C@@H]4O)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@]21C	2356409942	XMAZMYGVVZXATK-CTFNYYKQSA-N	488.577	2.872	30	1	JFEF	
C=C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CCC(C)=C[C@H]12	2356637785	FUKSLTWQOHMTIM-POQCYQLQSA-N	466.615	2.506	30	1	JFEF	
Cn1c(=O)n(C)c2cc(NC(=O)CSC3=NN/C(=C4/C=CC=CC4=O)N3c3ccccc3)ccc21	104019433	HXKXSDBNAGAFQV-PTGBLXJZSA-N	486.557	2.836	30	3	JFEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](C=O)CC(C)C	27619540	GBLNUGKCHFQMMO-ZLNRFVROSA-N	490.645	2.671	30	1	JFEF	
Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCN)c1	28970157	MIINGMFBCOVDAE-UHFFFAOYSA-N	475.611	2.793	30	1	JFEF	
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)NCCN3CCOCC3)cc2)c1	82061731	GGTKFWLGEJKLOO-VWLOTQADSA-N	498.649	2.734	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95708918	ULLSTWRFAGHMOM-DCLXLUIPSA-N	463.578	2.764	30	1	JFEF	
O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CC3(O)CCCC3)cc1)[C@@H]2CO	95875635	BVEYOELXLRZLHX-FULLSBAXSA-N	473.617	2.732	30	1	JFEF	
COC1=C(NCc2ccc3c(c2)OCO3)C(O)=C(OC)/C(=N\Cc2ccc3c(c2)OCO3)C1=O	102870361	VRGGOUKMKRGYAD-QOMWVZHYSA-N	466.446	2.732	30	1	JFEF	
COc1ncc(-c2cc(OCCN(C)c3ncc(C(=O)NO)cn3)c3ncnc(C)c3c2)cc1F	1857573126	MSCGJIPGLNAXRW-UHFFFAOYSA-N	479.472	2.572	30	1	JFEF	
C=C(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@H]2C1	2356430073	DYEGAZNMBIYWDG-KXPLMAIYSA-N	471.602	2.791	30	1	JFEF	
COC(=O)CCc1ccc(S(=O)(=O)n2c(C3(O)C=CC(=O)C=C3)cc3ccccc32)cc1	35323450	UKRHVFMXQYHPDB-UHFFFAOYSA-N	451.500	2.867	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95699889	FREIDSZYMCYVTM-CZSZKKDXSA-N	485.650	2.990	30	1	JFEF	
CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O	104377501	RSDLJZCYLMVRGL-QFIPXVFZSA-N	458.603	2.567	30	1	JFEF	
C[C@@H]1C[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@H]4[C@H](CC[C@]23C)[C@@]2(C)C(=O)C=CC[C@]2(O)[C@@H]2O[C@H]42)OC(=O)[C@@H]1C	119264728	SPZVPSAUINZULS-MNJUFOLWSA-N	488.621	2.546	30	1	JFEF	in-man
CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N(C)CCN(C)C	136819564	XCUWCCYWNYGTEA-ZHACJKMWSA-N	458.607	2.798	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@]2(O)CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	2356643090	GRKSPXDGNSOVDH-HGVQRWHSSA-N	486.605	2.610	30	1	JFEF	
N#CCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82192513	IFDOCNBICHSHPR-PKTZIBPZSA-N	478.549	2.519	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95699324	NHNAKVCBFPADLA-PWHSHALESA-N	470.614	2.893	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95728186	QCJKOGQIZFDQTI-YDIMBITNSA-N	496.583	2.892	30	1	JFEF	
COc1ncc(F)cc1[C@H](O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC(C)(C)O)cc1-2	213606610	CRTCLEVIKQCRAD-IAQXUPPSSA-N	494.498	2.967	30	1	JFEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)c2cccnc21	587770487	QQJFCHXWCCJVNA-PIPLOTLNSA-N	486.341	2.920	30	1	JFEF	
CN1C(C(=O)/C=C/c2cn(CC(=O)Nc3cccc(Cl)c3)nn2)=C(O)c2ccccc2S1(=O)=O	653715472	RHNINNNSQQJERS-MDZDMXLPSA-N	499.936	2.713	30	1	JFEF	
CC=CC=CC(=O)[C@@H]1[C@H]([C@]2(C)OC(=O)[C@@H](C)C2=O)[C@H]2C(=C(O)C=CC=CC)C(=O)[C@@]1(C)C(=O)[C@]2(C)O	2356869168	XIVPLYNIHJQILK-LNPVRQJSSA-N	496.556	2.924	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C	95713061	BXGAEJXKIUJUTL-IXFSTUDKSA-N	460.571	2.556	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccccc5)C[C@H]34)cc2)c1	95869597	IQFTVPZAERFMNC-GTNKKZTPSA-N	466.537	2.906	30	1	JFEF	
CN(C)[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1	221884355	WQPOTWFXOOAHHW-MRRJBJDNSA-N	484.504	2.814	30	1	JFEF	
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@@]3(=O)=NCCCCN3C(=N)N2)c1	1857611922	BDYVDSYSQZOWID-ULKXQASOSA-N	469.546	2.885	30	1	JFEF	
Cc1ccc(S(=O)(=O)C/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2ccc([N+](=O)[O-])cc2)cc1	1857636538	CFKHGWBNSVRIGR-DARPEHSRSA-N	488.547	2.841	30	1	JFEF	
CC(=O)O[C@H]1C[C@@H](C(=O)NCCC#N)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	28526362	KPJQOCLBXYZCHB-BYDLNXCSSA-N	470.522	2.857	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1	95708798	JOAAKWMYQICDLI-WZOHSFFVSA-N	496.629	2.989	30	1	JFEF	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@H]2[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H](CO)N12	95868450	CSLNUMFRHDPNID-REUBFRLUSA-N	486.593	2.641	30	1	JFEF	
C=C1C[C@@H]2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)O[C@H](C)C(=O)[C@@]12C	96903746	JGFZRWOPAPPIDA-RXDLIWCKSA-N	470.518	2.815	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1	257441992	IBJZGHYOMSKIJB-QDIZRRDTSA-N	486.605	2.514	30	1	JFEF	endogenous,in-man
CO[C@]1(c2cn(O)c(=O)c(C(=O)[C@H]3[C@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)CC[C@H](O)[C@@H]2O[C@@H]21	2356693940	RJLLKGPGZLQILJ-CJADZSHFSA-N	459.539	2.612	30	1	JFEF	
C=C1[C@H]2[C@H]3O[C@H]([C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O)[C@](C)(OC(=O)CCC)CC[C@H](O)[C@@](C)(O)[C@H]3O	2356798332	PEDZLWDSCICEBN-KIASXXJQSA-N	482.614	2.519	30	1	JFEF	
O=c1cc(/C(O)=N/Cc2ccc3c(c2)OCO3)c2cc(S(=O)(=O)N3CCCCC3)ccc2[nH]1	20136574	GJKSEHPYUOGBPP-UHFFFAOYSA-N	469.519	2.936	30	1	JFEF	
CCCc1c(OC[C@@H](O)COc2cccc(NC(=O)C(=O)OCC)c2C#N)ccc(C(C)=O)c1O	31394216	YVWIVKLECIZSHZ-INIZCTEOSA-N	484.505	2.739	30	1	JFEF	
Cc1noc(C(Cc2ccc(NS(=O)(=O)O)cc2)(Cc2cccc(C#N)c2)c2nc(C)no2)n1	36179214	NXCJJRXAIKEREO-UHFFFAOYSA-N	480.506	2.927	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95700121	IHAMCPCRXJDXIC-DNRQZRRGSA-N	485.650	2.990	30	1	JFEF	
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(Cc2ncc(F)cn2)C3=O)C[C@H]1C	143459953	FGMJWLOJKFMCPL-MJXPOCGOSA-N	462.529	2.663	30	1	JFEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cc(F)cc(F)c2)cc1	169338839	IGRMIURYVOXHOC-PMACEKPBSA-N	456.449	2.617	30	1	JFEF	
CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@]34CCC[C@@H](CN3)C4)cc2)ccc1C#N	169710019	FDUAQHDMKJKRLP-WSUBETFTSA-N	462.575	2.712	30	1	JFEF	
CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2F)cc1	219322476	HFCMZDPZCZIGCP-GEYWLOKFSA-N	459.518	2.727	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1	255213603	GRKSPXDGNSOVDH-DZEYYDCDSA-N	486.605	2.610	30	1	JFEF	
CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]2(C)[C@@H](O)C[C@H]1O	255233655	MGQUMSFBIYXTTE-YEYLJDTFSA-N	460.567	2.977	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1Nc1cc(C2CC2)[nH]n1	1772575699	QJMOOBQGTLZTTP-LJQANCHMSA-N	489.515	2.870	30	1	JFEF	
C[C@H]1C=C[C@@H]2[C@H]1C[C@H]1/C=C/CC/C(O)=C3/C(=O)N[C@H](C3=O)[C@@H](O)CCNC(=O)/C=C/C=C\C[C@@H]12	42851229	YVLAFZPZBWKPAA-WWAYFNGGSA-N	466.578	2.660	30	1	JFEF	
CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1	148667556	WPVJZZMEAKIEQW-UHFFFAOYSA-N	462.504	2.749	30	1	JFEF	
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)n1	167675182	MTNQDQUYJFDVLS-RBUKOAKNSA-N	450.396	2.972	30	1	JFEF	
C=C(C(=O)OC)[C@@H]1C[C@@H](OC(C)=O)C2=C(CC[C@H]3[C@@]2(C)CCC(=O)[C@]3(C)C(=O)OC)[C@@H]1OC(C)=O	238784241	OTERBTMTWQHNQT-ZBQYABTOSA-N	490.549	2.854	30	1	JFEF	
CON(C)S(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1	587895559	GKIBVULWNOFQSC-UHFFFAOYSA-N	485.345	2.584	30	1	JFEF	
Cc1cccc2c1[C@]1(COC(CN3CCOCC3)=CC1=O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963863166	PWUNSGPJSPVOMX-NIYFSFCBSA-N	486.565	2.642	30	1	JFEF	
COc1ccc(CN(CC(=O)NCc2ccccc2)C(=O)CCCn2ccnc2/C=N/O)cc1	1772626402	ICFSISUYNBCGRT-OGLMXYFKSA-N	463.538	2.825	30	1	JFEF	
C=C1[C@H]2CC[C@]3(C)[C@H](C4=CCO[C@@H]4O)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@@H](CC(=O)OC)[C@@]21C	2356409944	XMAZMYGVVZXATK-DSMCTUICSA-N	488.577	2.872	30	1	JFEF	
CC1(C)C(=O)CC[C@@]2(C)C3=C([C@H](O)C[C@H]12)[C@@]1(C)C(=O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)[C@@H](O)C3=O	2356472493	ZHZRHASCKKRCIY-DTIKJDHVSA-N	472.578	2.700	30	1	JFEF	
C=C1[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(CCC(=O)O)C(C(C)(C)O)=CC[C@@]12C	2356788907	CQJRHJLQZVCBIG-PNVZSLSMSA-N	476.566	2.609	30	1	JFEF	
C=CCn1cc(C(=O)NC[C@@H]2CCCO2)c(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc21	3958966	JMQPYTVEIGKCDC-SFHVURJKSA-N	473.595	2.661	30	3	JFEF	
Cc1cccc(-c2cc(C3CCN(C(=O)CNC(=O)[C@H](N=C(N)N)C4CCCCC4)CC3)[nH]n2)c1C	13579782	BVUICRXIFODRFJ-RUZDIDTESA-N	493.656	2.738	30	1	JFEF	
C=C(C)CN([C@H]1CNC[C@@H]1N(CC(=C)C)S(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1	29056030	HWDVJGNOOBALJV-ZEQRLZLVSA-N	489.663	2.861	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2	95735603	VKSOWNIUNHUMMN-WRALFONMSA-N	498.668	2.788	30	1	JFEF	
CCN(CC)CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO	299805898	NQUUIXIBNFFYTG-GHRAFVERSA-N	461.499	2.804	30	1	JFEF	
C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]67)[C@@H]1O	299864342	MEYRAGKWYKBOGD-JNZJBNSESA-N	478.545	2.886	30	1	JFEF	
COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2ccc(OC(F)F)cc2)CC1	1857539068	UPUXORPCNKWLDZ-UHFFFAOYSA-N	497.506	2.871	30	1	JFEF	
C[C@@H]1C=C[C@@H]2[C@@H]1C[C@@H]1C=CCCC(O)=C3C(=O)N[C@@H](C3=O)[C@@H](O)CCNC(=O)C=CC=CC[C@H]12	2356376757	YVLAFZPZBWKPAA-YYGSPSLTSA-N	466.578	2.660	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC[C@@H](O)c3ccc(O)cc3)C(=O)[C@]12C	2356390984	HDJQLGFFHYCRBY-WGDIFIGCSA-N	479.485	2.597	30	1	JFEF	
COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C2CC2)O3)c1	95701801	ZUMAXLOXVUNOOH-OSWQYVSFSA-N	491.588	2.579	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1cccnc1	95714012	LSUFUYVAPQEHPK-ZYLNGJIFSA-N	483.634	2.744	30	1	JFEF	
Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](C2)[C@H](c2ccc(C#CC4CCCC4)cc2)[C@@H]3CO)c1	95874980	NCFVFBLTZRZDSV-USZFVNFHSA-N	482.650	2.575	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@@H]([C@]3(C)NCCc4c(C)ccnc43)C(=O)[C@@]12C	963066423	HHNUFYVDDPECDJ-LROUJFHJSA-N	462.502	2.675	30	1	JFEF	
CC(=O)N(C)C[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95715786	OTXCYHZSFZWDPP-GLDPYIMESA-N	476.639	2.865	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2	95735748	VKSOWNIUNHUMMN-TZBSWOFLSA-N	498.668	2.788	30	1	JFEF	
CC(F)(F)C[C@H](NC(=O)N1CCC2(CC1)CCN(Cc1ccccc1)C2=O)C(=O)NC1(C#N)CC1	113632225	HSECIQLWCNQZCS-IBGZPJMESA-N	487.551	2.797	30	1	JFEF	
COc1cc(C#N)c2ccc(=O)n(CCN3CCC(NCc4cnc(C)c(C#N)c4)CC3)c2c1	169350455	LVXBUMWPFFTWIQ-UHFFFAOYSA-N	456.550	2.711	30	1	JFEF	
C[C@@H]1C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@]1(C)O	2356464801	TZGRZUNWHGVRMU-IEJBTIQLSA-N	488.621	2.546	30	1	JFEF	
C=CCNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1	28952376	PAHLTPBWDVYNGJ-NRFANRHFSA-N	490.526	2.629	30	1	JFEF	
CCCN(C)C[C@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95711868	AOEKPHQRFMYSCF-YOSAUDMPSA-N	471.623	2.592	30	1	JFEF	
Cc1ncc(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)s1	220972924	FSVRSMIIRDQJKV-UHFFFAOYSA-N	454.535	2.930	30	1	JFEF	
CC(=O)OC[C@@]12C(=O)[C@H](OC(C)=O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC[C@]21CO1	238759348	AIMIIOGSQMPDDU-DBMBLUIASA-N	460.479	2.523	30	1	JFEF	
C[C@H](CO)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(C)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC=C12	2356767227	VGYHVIBSTDGROO-AXTMMXGBSA-N	462.627	2.517	30	1	JFEF	
CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@H]4[C@H]3OC[C@H]4NCc3cccc(C#N)c3)n2)cc1	2356857740	SMEWJYIPSLQHEV-VPBXCIAMSA-N	456.550	2.818	30	1	JFEF	
CS(=O)(=O)/N=C(\O)CCC/C=C/C[C@@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@H](O)COc1ccccc1	34080557	UQZVCDCIMBLVNR-LVCJWOSESA-N	465.568	2.581	30	1	JFEF	
CCCN(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95713224	FYOWNUKOSHLQQA-ROKPMTFOSA-N	471.623	2.592	30	1	JFEF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)Cc4ccccn4)[C@H]3CO)cc2)cc1	95897915	GNBAQVFAMZOWDA-USZFVNFHSA-N	454.530	2.872	30	1	JFEF	
CN(C)S(=O)(=O)c1ccc2nc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O)[nH]c2c1	587089090	ITIVLOAOILFXCQ-UHFFFAOYSA-N	469.310	2.896	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)Nc1nc(SC)n[nH]1)=C\CC[C@@]1(C)O[C@@H]21	1772573735	HZYXYGJNHKLPQL-QVCRZLKCSA-N	476.555	2.544	30	1	JFEF	
C=C1[C@H]2[C@H](O)[C@H](O)[C@](C)(O)[C@H]3CC[C@](C)(OC(=O)CCC)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O	2356407567	FBVUBVZLRARJNV-OVTIJUDGSA-N	482.614	2.519	30	1	JFEF	
COC(=O)c1ccc([C@H]2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2[C@H]2CCS(=O)(=O)C2)cc1	103738682	AIOCNYOQJVVAJT-AIGUDPNQSA-N	489.933	2.735	30	3	JFEF	
C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccc(F)cc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	28712705	IWJGZVYRBLBLEA-SNJRSOBTSA-N	498.486	2.932	30	1	JFEF	
C#C[C@H]1O[C@@H](n2cnc3c(Nc4cc(Br)cc(C(F)(F)F)c4)ncnc32)[C@H](O)[C@@H]1O	45190988	GCFZSJUBBHUVOO-LSCFUAHRSA-N	484.232	2.604	30	1	JFEF	
Cc1nc2cc(-c3ccccc3)nn2c(C)c1C(=O)NCC(C)(C)NCC(=O)N1CCC[C@H]1C#N	73199211	FEFCYILNMDAYPD-FQEVSTJZSA-N	473.581	2.626	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95702741	JHGJIBMKUOTULO-XQBPLPMBSA-N	458.603	2.751	30	1	JFEF	
C[C@H]1C[C@H]([C@@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C	118937055	SPZVPSAUINZULS-CDNRGRKLSA-N	488.621	2.546	30	1	JFEF	endogenous,in-man
N#Cc1nc(C(=O)NCCC(=O)O)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12	169710903	GXHNNFCAHHKFKS-UHFFFAOYSA-N	468.469	2.894	30	1	JFEF	
Cc1cc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)nc(C)n1	222095558	GKGVKPKOZLWWSC-UHFFFAOYSA-N	454.535	2.772	30	1	JFEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(SC(F)(F)F)cc3[nH]2)cc1	586940027	GYBNXABHLXHHFJ-UHFFFAOYSA-N	469.470	2.641	30	1	JFEF	
CC1(C#N)CCN(c2c(C(=O)N3CCN(S(=O)(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1	1857758019	IYDUYEXHPBORSN-UHFFFAOYSA-N	485.585	2.754	30	1	JFEF	
C=C(C)C(=O)OCO[P@](=O)(CO[C@@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C	2356704891	MEIGLLYVYKGOBV-NOSOEOKASA-N	499.461	2.621	30	1	JFEF	
C[C@H](CO)/N=C(\N)c1c(Nc2ccc(I)cc2Cl)s[nH]c1=O	34802643	HIIZJKXCRQSARC-ZCFIWIBFSA-N	452.705	2.524	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccn4)cc3)[C@H]2C1	95875774	AZWFIUQRPLHDTE-PFBJBMPXSA-N	452.558	2.941	30	1	JFEF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C#N)cc1	169353411	DEICWEOUUHPMHI-JTAQYXEDSA-N	467.547	2.627	30	1	JFEF	
O=c1c(/C=N/Nc2nc(N3CCOCC3)c3sccc3n2)coc2ccc([N+](=O)[O-])cc12	299870402	WFFBQSVZKZTYKZ-UFFVCSGVSA-N	452.452	2.989	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701853	IBBGCNGNYXQADK-WZOHSFFVSA-N	475.589	2.764	30	1	JFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](OC(C)=O)[C@]1(C)CC[C@@H](O1)[C@@](C)(O)CC[C@@H]2OC(C)=O	238776436	XEMHTBDOSSDMLI-JGPFDPTISA-N	452.544	2.991	30	1	JFEF	
COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1cnn(C)c1	1857541758	HULDHLXFTKLQFB-FCHUYYIVSA-N	459.550	2.634	30	1	JFEF	
CC[C@H](C)C(=O)O[C@@]12[C@@H]([C@H]3C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]4[C@@]3(O)[C@@H](C)[C@H]1OC(C)=O)C2(C)C	2356337433	VLQRBYYAEZBEJX-ADJKDVILSA-N	474.594	2.983	30	1	JFEF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)Cc1ccc(Cl)cc1Cl	61906191	ZPGDFOJUIXQMMP-HXUWFJFHSA-N	466.346	2.904	30	3	JFEF	
COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C#N)cc1	13681391	DEICWEOUUHPMHI-MZKRTTBSSA-N	467.547	2.627	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2	95709713	OQUFFHAHRIXITE-NMMYMHLASA-N	450.583	2.980	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2	95728802	QINRKYVOKOFJKB-YCRNBWNJSA-N	455.599	2.958	30	1	JFEF	
O=C(Nc1ccccc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95866374	VVQLWWMGDRPEQA-RMTZWNOUSA-N	452.514	2.684	30	1	JFEF	
N#Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)cc1	95871604	RMVDBQQNGDKCGS-PNIUZAESSA-N	451.526	2.965	30	1	JFEF	
CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	104330773	XOZRBXVXNXMRGK-UGKGYDQZSA-N	458.603	2.647	30	1	JFEF	
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CC3(O)CCCC3)ccc1-2	220252169	LXDMVDRWDIYLEJ-HXUWFJFHSA-N	471.513	2.737	30	1	JFEF	
NC(=O)c1cccc2c1O/C(=C\c1cccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)c1)C2=O	1857569460	CUTDDCSUXVBWHU-YBEGLDIGSA-N	483.406	2.668	30	1	JFEF	
COC(=O)[C@@H](CC(C)C)NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	2356497835	AHSHWMDROLHSNL-PWECECGKSA-N	471.506	2.746	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]12C	58561855	IMVOEOHIGCNVQW-CKBRKPEESA-N	458.551	2.898	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)Cc1ccccc1	95709160	JYSCHNUNWNBHFC-VRUMLPLGSA-N	499.677	2.500	30	1	JFEF	
O=C(c1ccncc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4ccccn4)cc3)[C@@H]2C1	95874064	AYDDHWHJBISHKO-OYUWMTPXSA-N	452.558	2.941	30	1	JFEF	
CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@@H]12	137290480	WJEJAUNPLGBEGH-XRHNJIHESA-N	488.625	2.984	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C\C=C\[C@H]2O[C@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	257553731	UIINQEVAMDOHAP-XKQICUSUSA-N	455.551	2.951	30	1	JFEF	endogenous,in-man
C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC#N)c1cc(Cl)cc(Cl)c1	299828467	IJJBEOIATZKDDH-LIRRHRJNSA-N	461.349	2.580	30	1	JFEF	
COCCNc1cccc(C#Cc2cc(O[C@@H](C)COC)cc(C(=O)N=c3ccn(C)[nH]3)c2)c1	473120418	CWHZDWWBUMWOKH-IBGZPJMESA-N	462.550	2.966	30	1	JFEF	
CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H]4C=CC(=O)C5=C(O)[C@@H](CCNC(=O)CC=C[C@H]4[C@H]3C=C[C@@H]21)NC5=O	2356796838	NOCMGYGZSVTNCQ-MMYWFBLBSA-N	478.589	2.804	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](N(C)C)C3)c(OC)c2)c1C#Cc1ccc(N)nc1	148388432	YSQGOGPDEDVEFK-HXUWFJFHSA-N	470.577	2.868	30	1	JFEF	
CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C	253854659	RWKMFNKALGKSFN-BYPKVQGLSA-N	480.504	2.739	30	1	JFEF	
CC(=CC[C@]12O[C@@]1(C(=O)OCCCCO)C(=O)c1ccccc1C2=O)CCc1cc[nH]c(=N)c1	2356294564	UUNXUSRMNMHXNE-CLJLJLNGSA-N	464.518	2.666	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@]13C(=O)C[C@@H](C[C@]14C(=O)O[C@@H]1C[C@H](C)[C@@H]5C=CC(=O)[C@]5(C)[C@H](O)[C@H]14)[C@H]3[C@H]2C	2356606841	GUIWOOAVYAIFNX-DTRRZJNPSA-N	494.584	2.800	30	1	JFEF	
CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)OCCN(C)C)cc4c3[nH]c3ccccc34)nc2C1=O	28642639	HUOLXJBOWRBUIF-UHFFFAOYSA-N	497.511	2.896	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1Cc1cccc(C(N)N)c1)C3	85594123	OWVSZJWTHVFBSU-GNMOFYLKSA-N	494.544	2.749	30	1	JFEF	biogenic,in-vitro
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95712038	GTSPAKWKCHFBPM-DCLXLUIPSA-N	499.633	2.774	30	1	JFEF	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4OC)cc3)[C@@H]2C1	95873901	IKHAPNKTARGEJT-GSLIJJQTSA-N	468.619	2.669	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC[C@]5(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	95919272	LLALJIDXOPBDFG-YVALCEFISA-N	462.627	2.770	30	1	JFEF	
COc1cc(/C=N\NC(N)=S)ccc1OCc1cn(CC(=O)c2ccc(Cl)cc2)nn1	1857636346	ADULFBGMSLPZPZ-AQHIEDMUSA-N	458.931	2.569	30	1	JFEF	
C=CCC[C@@H]1CCC[C@]2(CCC[C@H](CCCNC(=O)[C@H](C)[C@H](O)CNC(=O)CCOC)O2)O1	2356588727	DXEYXEKGPLFLIK-CITZFPKPSA-N	468.635	2.833	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](O)[C@@H]2C=C(C)C[C@H](C)C[C@H](O)[C@@H]2[C@H]3[C@H]1O	2356645923	JVLHNUNFFFDFDT-QENMOZHISA-N	451.607	2.857	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CN(C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	3818003	ZLXSMXRIMOZSHG-CVDCTZTESA-N	483.590	2.969	30	1	JFEF	
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnn([C@H](CC#N)CCc2ccccc2)n1	29127463	TXVCIAJSXHWQQZ-FCHUYYIVSA-N	461.570	2.872	30	1	JFEF	
COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc(C#N)c5c(c4)CCO5)CC3)c2n1	45167108	HVFIFDITXVRSON-QFIPXVFZSA-N	477.540	2.872	30	1	JFEF	
COCCOCCOCCOc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OC)n1	73274031	BJZBNQOYHLSKFA-UHFFFAOYSA-N	473.530	2.899	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95703106	NEMQSWXUYXTHDP-YVHKJVDXSA-N	450.539	2.709	30	1	JFEF	
C[C@@H]1C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC[C@]3(O)[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C[C@H]1C	257544467	SPZVPSAUINZULS-CRWNSYPLSA-N	488.621	2.546	30	1	JFEF	endogenous,in-man
NS(=O)(=O)c1ccc(CC/N=C/c2ccccc2O/C(O)=N/S(=O)(=O)c2ccccc2)cc1	28968156	XGARAXCQUFPNOO-LFVJCYFKSA-N	487.559	2.677	30	1	JFEF	
CCN1C(=O)N(C[C@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C	29340132	XJIQVSMHQQCBEO-HXUWFJFHSA-N	450.495	2.883	30	1	JFEF	
COc1cc(/C=N/NS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)ccc1O	72110784	SDJLAYPBRGINAB-ZMOGYAJESA-N	465.487	2.509	30	1	JFEF	
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C#Cc3ccncc3)ccc1-2	219795085	SBMWUQFNTJVOIS-NRFANRHFSA-N	464.481	2.875	30	1	JFEF	
C=C(C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)C(C)C	257505433	OQDKHYZVFZGSRC-JWILNQFFSA-N	476.654	2.905	30	1	JFEF	endogenous,in-man
COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4[C@](C)(OC(C)=O)[C@H](OC(C)=O)C[C@H]([C@]2(C)C1=O)[C@@]34C	2356340246	KKKBNDJGZIGAIY-ZUHYLRLCSA-N	462.539	2.973	30	1	JFEF	
C=C1[C@@H](OC(=O)C=C(C)CC)[C@@H](O)[C@@H]([C@]2(C)CO2)[C@H]2[C@@H]([C@H](C)OC(C)=O)[C@@H](OC(C)=O)C[C@@H]12	2356446751	QDBZIKDKBOCSPO-NOOKYNLUSA-N	464.555	2.726	30	1	JFEF	
C=C1N[C@H]([C@H](C)CC)C(=O)NCCc2ccc(OC)c(c2)C[C@H](NC)C(=O)N[C@H]1[C@H](C)CC	2356652068	NSGRWGMQFRTZTK-XBNWDXGESA-N	458.647	2.547	30	1	JFEF	
C[C@H]1[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@@H](C)C(=O)[C@H](CO)CC=C[C@H]3[C@H]2O[C@@]12C	2356689366	GLCQILWZXNNVNR-HCBQNXFJSA-N	481.589	2.603	30	1	JFEF	
C=C(C)[C@@H]1COc2c(C)cc3oc4c([C@H](O)[C@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@H]1O	2356785625	ALFVOQJWLAVUQQ-WEBQWQACSA-N	456.491	2.744	30	1	JFEF	
C=CCn1c(=S)n([C@H]2O[C@H](COCc3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)c2nc(N)[nH]c(=O)c21	27102186	WCFFEGMKDGDZJE-OYRIPWCXSA-N	485.566	2.658	30	1	JFEF	
COc1cccc(-n2ncc3c(NN=Cc4ccc(C(=O)NCCN(C)C)cc4)ncnc32)c1	254102599	PGJTVDLNKJZVEU-UHFFFAOYSA-N	458.526	2.562	30	1	JFEF	
C[C@H](O)[C@@]1(C2=CNc3nc(N)nc(O)c3N2)c2ccccc2CCN1[C@H](C#N)c1ccccc1	963187042	HGKZIMPXHLVBBT-OKDKDVNESA-N	455.522	2.842	30	1	JFEF	
O=C(O)c1nc(-c2cscc2N/C(O)=N/S(=O)(=O)c2cccc3ccccc23)[nH]c(=O)c1O	13919485	CMCIMXJGFXCFQD-UHFFFAOYSA-N	486.487	2.770	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95708309	GLHHVANOTADRJB-YYDVJCTNSA-N	464.566	2.621	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95734273	YTUJKVHLLCOJEP-REHUZNOOSA-N	499.633	2.630	30	1	JFEF	
N#CN/C(N)=N/c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5	100812473	XNDXLWXMLIMVAF-NWCUEOPASA-N	496.571	2.589	30	1	JFEF	
CCn1cc(-c2csc(=N)[nH]2)c(=O)c2cc(F)c(N3CCN(C/C(C)=N/OC)CC3)cc21	1857606968	KUBMGOSYJIUZJM-VULFUBBASA-N	458.563	2.841	30	1	JFEF	
CC1=C(CCCC(=O)OCCCCO/[N+]([O-])=N/N2CCOCC2)C(=O)c2c(O)cccc2C1=O	1857631904	NREZQPIINOCKTO-SHHOIMCASA-N	475.498	2.723	30	1	JFEF	
COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4[C@](C)(C(=O)[C@]5(C)COC(=O)C5)C[C@H](O)[C@H]([C@]2(C)C1=O)[C@]34C	2356616532	WUVUURQZYVDCHV-JCKVLOALSA-N	488.577	2.609	30	1	JFEF	
C=CCN1c2ccccc2[C@@]23CCC(=O)N(CCCOC(C)C)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13	66129326	QWHURDFEOLMYIH-YIXXDRMTSA-N	495.576	2.749	30	1	JFEF	
COc1ccc(C(=O)O[C@H]2CC(C)=C3C(=O)C=C(C)[C@@H]3[C@H]3OC(=O)[C@@](C)(OC(C)=O)[C@H]23)cc1OC	238775257	UAEWOIGDYDJTTM-XWTZFEJLSA-N	484.501	2.958	30	1	JFEF	
C[C@H](CO)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@]2(C)C1=CC[C@H]1C2=CC(=O)[C@H]2C[C@@H](O)[C@@H](O)C[C@@]21C	255272956	VGYHVIBSTDGROO-PDAHQCGDSA-N	462.627	2.517	30	1	JFEF	
COC1=C2[C@@H]3CC[C@@]4(OC(C)=O)[C@@H]5O[C@H]5CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@@H]([C@H]2CCC(=O)OC2)C1=O	2356712255	VMSQDMINICETPR-VMUGDVDMSA-N	486.561	2.914	30	1	JFEF	
CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356827225	HOKLHGBWGGULSG-QDDBXFGXSA-N	486.657	2.522	30	1	JFEF	
CC[C@H](C)[C@@H](CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCSC)C(=O)O)NCCCS	22936605	OKDGSNFZCCWNIF-ZIBCJSCZSA-N	469.717	2.834	30	1	JFEF	
COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NCCc2ccccc2)cc1	72176886	FHWQRMKBTNFUDU-DEOSSOPVSA-N	463.534	2.962	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701842	VGIKUUFPOPGEGA-HKARXFIJSA-N	462.550	2.709	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95712249	WFULVDFWQAKLIX-YOSAUDMPSA-N	478.593	2.867	30	1	JFEF	
COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccccc5)C[C@@H]34)cc2)cc1	95795701	DYIHOLPIVYCNJT-REUBFRLUSA-N	466.537	2.906	30	1	JFEF	
CNC(=N)N[C@@H]1C=CCC[C@]12C#CC[C@H](Cc1ccc(O)c(OC)c1)[C@@H](OC(C)=O)C[C@@H](O)CC2	2356767600	CXPICPWOJVOJGA-OFEYHRGXSA-N	483.609	2.878	30	1	JFEF	
CCN(CC)CCOc1ccc(C[C@](C)(C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1	13520880	CEYDMEZCBBKZBI-HSZRJFAPSA-N	464.584	2.696	30	1	JFEF	
CN1CCN(Cc2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1	22935244	OYYJAIPWPYGTGB-UHFFFAOYSA-N	480.638	2.630	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C	82237011	VLJDOEQRXDIDSN-RTWAWAEBSA-N	477.005	2.542	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2ncc(C#CC3CCCC3)cc2C1=O	95701318	ACUKAQUBKAJPEQ-STSQHVNTSA-N	453.583	2.712	30	1	JFEF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95701759	SVHDJHXOVPVBNZ-WJONJSRFSA-N	495.580	2.832	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccncc1)O2	95709708	OQUFFHAHRIXITE-JXALWOEJSA-N	450.583	2.980	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95711176	JTZDMLRAOLJWAM-IECBHUPTSA-N	461.562	2.570	30	1	JFEF	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	95795820	QNIYAVTVRLOHDJ-DGWZTRNLSA-N	470.504	2.824	30	1	JFEF	
C[C@H]1CN(NC[C@H](O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)C[C@@H](C)O1	473134886	JIVVUPWZBDEZRS-MYZXEZSMSA-N	457.518	2.935	30	1	JFEF	
C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C[C@@H](O)[C@@H](O)CC(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@H]3[C@H]1C	1534690624	AUHMOVDBATZAFV-UZVREZEASA-N	492.616	2.662	30	1	JFEF	biogenic
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@H](C)[C@@H]1[C@H](O)C[C@]2(O)C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3C(=O)[C@H](O)[C@]12C	2356410003	ZAOZDIJSQRFOIC-WPHMQWOESA-N	474.638	2.778	30	1	JFEF	
CC1(C)CCc2c(cc(OCC(=O)N=C3N=c4ccccc4=N3)c3c4c(c(=O)oc23)CCC4)O1	2356634682	LLQNFXCGOKNLRF-UHFFFAOYSA-N	457.486	2.600	30	1	JFEF	
CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCc4ccccc4)c3n2)CC1	4239162	OTRXNULAMXGNQP-UHFFFAOYSA-N	451.534	2.720	30	1	JFEF	
CCOP(=O)(CC(=O)N1C[C@@H](OCCCc2ccccc2)C[C@H]1C(=O)NCCC#N)OCC	82197588	CJDCUNMGNCMQMF-SFTDATJTSA-N	479.514	2.901	30	1	JFEF	
O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)OCc1cccc(Cl)c1)C1CCCCC1	299852765	XGGFGGHQXPQIAT-IHPCNDPISA-N	463.962	2.725	30	1	JFEF	
COc1ccc(C(=O)[C@H]([C@H](SCCN)c2ccc(OC)c(OC)c2)[N+](=O)[O-])c(OC)c1	1772631708	JNEXRDOJNNRLLX-TZIWHRDSSA-N	450.513	2.982	30	1	JFEF	
C=C1[C@H]2CC[C@@H]3[C@@]45CO[C@@](O)([C@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@@H]5OC(C)=O)[C@@]3(C2)[C@@H]1OC(C)=O	2356665714	MZYJKMVOFGDOJO-ZYDGKTKESA-N	476.566	2.909	30	1	JFEF	
C=C[C@@](C)(O)CC[C@@H](O)[C@](C)(O)C(=O)OCC(C)(C)CC1=C(O)C(=O)c2ccccc2C1=O	39166149	APQILVUKFNLFHA-XYHYBEPMSA-N	460.523	2.666	30	1	JFEF	
CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)(C)O)C2=C[C@@H](OC(=O)CC(C)C)[C@]3(CO3)[C@@H]21	86001893	QHYRSOLVOPZTHU-CSILHSIFSA-N	480.554	2.803	30	1	JFEF	in-man
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95700127	IHAMCPCRXJDXIC-BPYKYCOYSA-N	485.650	2.990	30	1	JFEF	
CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccc5c(c4)OCO5)C[C@@H]23)cc1	95798125	HOROQZCWPGBNAR-AOJNWGRGSA-N	460.530	2.624	30	1	JFEF	
CCOc1nn2c(N)n[n+](CC(=O)c3cc(OCCCO)c(OC)c(C(C)(C)C)c3)c2cc1CC	115446175	IWIMWHWVEJPFPC-UHFFFAOYSA-N	486.593	2.510	30	1	JFEF	
CC(C)(C#N)COC(=O)N1CC[C@@H](C#N)[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1	220741481	OITVIBANKHICLY-KBXCAEBGSA-N	453.478	2.938	30	1	JFEF	
CC(C)=CCc1cc(O)cc2c1O[C@H](C=C(C)C)C1=C2C(=O)C2=C(NCCS2(=O)=O)C1=O	1772606725	BEBROZBOEIGACW-QGZVFWFLSA-N	455.532	2.763	30	1	JFEF	
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O	27558136	ZYHNUHSLMAJAAL-SECBINFHSA-N	464.283	2.692	30	1	JFEF	
NS(=O)(=O)c1ccc(CCOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	34718143	FSOKMKXZLMINMN-UHFFFAOYSA-N	483.330	2.649	30	1	JFEF	
CC(=O)N(C)C[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95715792	OTXCYHZSFZWDPP-IMWIBFENSA-N	476.639	2.865	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1	255281758	XSDOAUFXJBFVLE-UVEJPJCTSA-N	486.605	2.707	30	1	JFEF	
COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@@H]34)c2C)cc1	653781666	ONTIOUOOMUXXPZ-RRPNLBNLSA-N	459.570	2.942	30	1	JFEF	
C=C1[C@H](OC(C)=O)[C@@]23C[C@@H]1CC(=O)[C@@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1[C@H](OC(C)=O)[C@@H]3OC(C)=O	2356347777	MRJPINAZVIKLHT-VQRPDTSISA-N	476.566	2.750	30	1	JFEF	
C=C[C@](C)(CC[C@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@H]2CC[C@@]1(C)O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	2356593158	YWTWSEHHNNPIGL-UPVLLFCGSA-N	470.647	2.521	30	1	JFEF	
CCO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C[C@]1(C)N	45291834	NYGPQPZZWVEYAD-FVEJEDPZSA-N	489.454	2.821	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1F)O2	95703637	SAUSNSJOVHORSL-IEGUWTFLSA-N	498.555	2.603	30	1	JFEF	
C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C	255272490	UZLXIIADBIXQHY-KEVWPEQTSA-N	486.605	2.563	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95716150	PVURBDJDYXEZPC-NMMYMHLASA-N	486.638	2.529	30	1	JFEF	
CCc1ncnc(-c2cc(F)c(C(=O)N3CCn4cnnc4C3)c(F)c2)c1C#Cc1ccc(N)nc1	167408438	VFHPBAUTOKQYCD-UHFFFAOYSA-N	486.486	2.609	30	1	JFEF	
CCN(CC)CC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O	220158041	UGWFQPFJPGCGDD-OAQYLSRUSA-N	472.545	2.774	30	1	JFEF	
C=C1[C@H]2C[C@@H]3[C@H]4N(C(C)=O)C[C@]5(C)CCC[C@]46[C@H]([C@H]2OC(C)=O)[C@]3(CC(=O)[C@H]56)[C@@H]1OC(C)=O	299868515	RPCFRJARRPVAKF-WLSGSRQKSA-N	455.551	2.668	30	1	JFEF	
C#CCNC(=O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c2cc(Cl)ccc21	587553835	WFCRPQOCDUCDAH-BKMJKUGQSA-N	488.883	2.999	30	1	JFEF	
NC(=NO)c1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1	1857618726	FEXKKIHKSBBKQK-LJQANCHMSA-N	458.396	2.842	30	1	JFEF	
CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#CCN3CCOCC3)C(=O)O)cc2)cc1	13862470	XZFOATQBCODVSR-QFIPXVFZSA-N	474.604	2.533	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@H](C)CC	82236004	BLGRBQSIEVWYKJ-JZWVFAODSA-N	470.614	2.587	30	1	JFEF	
CNc1cc2c3ccccc3nc(C(=O)N[C@@H](CCC(=O)O)C(=O)C=C(C)C)c2n(C)c1=O	203525344	DEXXGFHNRNTYAB-KRWDZBQOSA-N	450.495	2.627	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@@H]3[C@H]1O	2356515969	HJBKBQBBQXJUTM-KLYAQHGDSA-N	463.574	2.555	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@@H](CO)Cc3ccccc3)C(=O)[C@@]12C	2356620828	GEKCRLTZFIHPJB-CRYYWNKWSA-N	477.513	2.762	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@@](O)(COC(C)=O)CCC=C(C)CCC=C(C)[C@H]2O	2356664857	KOXLNTVHCAHJPE-LKZRYDKBSA-N	450.528	2.528	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@]3(CC(=O)NO)CCCN3)cc2)c2ccccc2n1	28368062	TUZYRFJHUHCUNQ-XMMPIXPASA-N	469.563	2.914	30	1	JFEF	
Cn1ccc(-c2cc(COc3ccc(C[C@]4(C(N)=O)C[C@@H]4C(=O)NO)cc3F)c3ccccc3n2)n1	40394727	RWXQTLWYBFBYNB-DWXRJYCRSA-N	489.507	2.893	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95703108	NEMQSWXUYXTHDP-GSHUGGBRSA-N	450.539	2.709	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95716759	YSLQAZIAGPBNQE-STWLZBDKSA-N	492.682	2.821	30	1	JFEF	
CCOC(=O)c1nn(C(=O)Cc2c(Br)ccc(OC)c2N)c(OCC)c1C#N	587875831	KFKAAYVITJPFKU-UHFFFAOYSA-N	451.277	2.566	30	1	JFEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)[C@H](C(=O)[C@H](C)[C@H](C)O)[C@@H]3C2=CO1	2356489172	MEPQPODJTXSHEP-KEFJVUJFSA-N	450.915	2.567	30	1	JFEF	
CC[C@H](C)c1cc(C(=O)[C@H](C(C)C)[C@@H]2C[C@H](O)[C@]3(O[C@@H]3CC)[C@H](O)O2)c(O)c(C=O)c1O	2356491505	KJXVOXDWWAXZJY-LIGCXMDASA-N	450.528	2.895	30	1	JFEF	
C=C(CC[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@H](C)CO	44419146	ASXJPYBLHOPGBL-SEIPZOKNSA-N	480.686	2.634	30	1	JFEF	
CCCCCCCCCCSc1nc(N)nc2c1ncn2CC(=O)N[C@@H](CO)C(=O)OCC	95602597	JLHGHADUURXLGK-INIZCTEOSA-N	480.635	2.682	30	1	JFEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cccc(F)c1	169697480	LTWHTCCLXQHFRR-UHFFFAOYSA-N	467.526	2.665	30	1	JFEF	
CC#CCn1c(N2CCC[C@@H](N)C2)nc2c(C)nn(Cc3cc4ccccc4c(C)n3)c(=O)c21	169702814	YVEXGFVQMCDFKZ-HXUWFJFHSA-N	455.566	2.757	30	1	JFEF	
COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(CC(=O)N4CC(O)C4)CC3)c(C#N)c12	226070414	DIMWAZPRSFTYDZ-UHFFFAOYSA-N	479.487	2.681	30	1	JFEF	
CC[C@H](C)c1cc(C(=O)[C@H](C(C)C)[C@@H]2C[C@H](O)[C@]3(O[C@H]3CC)[C@@H](O)O2)c(O)c(C=O)c1O	2356491504	KJXVOXDWWAXZJY-JUBAIEJNSA-N	450.528	2.895	30	1	JFEF	
C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(=O)NO)c1ccccc1	28092165	JQVKKTYOFNLOIP-MBSDFSHPSA-N	461.518	2.676	30	1	JFEF	
COCCNC(=S)N/N=C/c1c2ccccc2c(/C=N/NC(=S)NCCOC)c2ccccc12	43397024	WETGJFKGJTZLBI-DPCVLPDWSA-N	496.662	2.882	30	1	JFEF	
CS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(/C=N/OCC(=O)O)o2)cc1	45167781	GFZSYLKDYCJNJJ-LSFURLLWSA-N	457.386	2.990	30	1	JFEF	
CN1CCc2nc(NC(=O)c3cccc(CNC(=O)c4cn5ccc(C#N)cc5n4)c3)sc2C1	167957882	NWCJRKMJVCVAMW-UHFFFAOYSA-N	471.546	2.833	30	1	JFEF	
N#Cc1c2c(c(-c3cccs3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)c1=S)CCc1ccccc1-2	263607767	SIMXXVPFGGJRMS-DBBHOVQTSA-N	482.583	2.556	30	1	JFEF	
COc1cccc(S(=O)(=O)NC(=O)c2cc(-c3ccc(C#CCO)s3)c(OC)cc2OC)c1	584904702	GFHHFWCGCHIDBF-UHFFFAOYSA-N	487.555	2.903	30	1	JFEF	in-vitro
CCCCCCCC[C@H]1OC(=O)[C@@]2(C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1	44386887	LKZVBVYRBHDNAB-PITWZKEGSA-N	478.538	2.927	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95713521	PLLONVJWAPTKGK-XLNZFTOWSA-N	496.583	2.890	30	1	JFEF	
COc1ccc(C#Cc2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccccc5)C[C@@H]34)cc2)cc1	95866323	DYIHOLPIVYCNJT-NSVAZKTRSA-N	466.537	2.906	30	1	JFEF	
CCOc1c(OC)cc(/C=N/NC(N)=S)c2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCO4	1857630532	WMZNCJSKPVDDKI-IZHXIWSZSA-N	454.552	2.645	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4[C@H](O)[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356389140	JDXYJGMBBZUXJW-MXPZIMPJSA-N	486.605	2.610	30	1	JFEF	
O=C[C@H](Cc1ccccc1)NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1ccccc1	26578202	PQRLBBNUDIFTLO-GSLIJJQTSA-N	492.597	2.961	30	1	JFEF	
CC1=C2OCCCCN3C(=O)[C@@](O)(c4cc(I)ccc43)[C@]2(C)SC1=O	71296510	UGOQDMWJMNCYDJ-MSOLQXFVSA-N	471.316	2.942	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95712649	KTEWFLPIJRQSKB-NMMYMHLASA-N	499.633	2.630	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95714694	NPKKQNUCBGIJKV-YZZKKUAISA-N	479.581	2.890	30	1	JFEF	
C[C@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCN=C(N)N)C[C@]1(c1cccc(O)c1)C2	100918826	CANLYCCFEOWQDM-JVGMMHMTSA-N	463.626	2.525	30	1	JFEF	
C=CCn1c(SCC(=O)N2CCN(C(=O)OCC)CC2)nc2c3ccccc3nc-2c1O	103047063	WLLMZQDXHHODNA-UHFFFAOYSA-N	455.540	2.821	30	1	JFEF	
CCN(CC)CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	257420682	FWFVLWGEFDIZMJ-KVIFTRKXSA-N	475.626	2.674	30	1	JFEF	world
O=C1C(Br)=C[C@@]23C[C@@H](NC4=C2C2=NCC[C@@H]5CNC(=C25)C4=O)SC3=C1Br	2356851084	QEAKUOBJAKGKID-BYGZIKNMSA-N	495.196	2.662	30	1	JFEF	
C=CCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O	13526962	FLPOCFKBCRVGPY-UHFFFAOYSA-N	450.930	2.762	30	1	JFEF	
O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCN(Cc4ccccn4)CC3)cc2)cc1)NO	27653058	ZMDUGCDGNNMDNS-MDWZMJQESA-N	471.561	2.852	30	1	JFEF	
CS(=O)(=O)Nc1ccccc1S(=O)(=O)N1CCC2=CC(=O)CC[C@]2(Cc2ccccc2)C1	28953694	LIIRXTBMTNDNQU-QHCPKHFHSA-N	474.604	2.971	30	1	JFEF	
C[C@@H](Cc1ccc(Oc2ccc(C#N)cn2)cc1)NC[C@H](O)COc1cccc2c1n(C)c(=O)n2C	40576988	JRKWUBZQYVZHCA-RXVVDRJESA-N	487.560	2.896	30	1	JFEF	
N#Cc1ccc(CON=C2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	49116032	YTJHECDOJQUWPO-XMMPIXPASA-N	466.492	2.984	30	1	JFEF	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@@]21N=C(N)N(CC(=O)OC(C)C)C1=O	169700443	IQOVRUKEVDUCMP-OFHXQBPLSA-N	463.578	2.883	30	1	JFEF	
CCOC(=O)[C@H](CC(C)C)NP(=O)(CCCC(=O)N(C)O)N[C@@H](CC(C)C)C(=O)OCC	1857549649	KLMISLWBCKEFSR-ROUUACIJSA-N	479.555	2.942	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4[C@H](O)[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356389141	JDXYJGMBBZUXJW-QFQMWJBOSA-N	486.605	2.610	30	1	JFEF	
C=C1[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(CCC(=O)OC)[C@H](C(C)(C)O)CC[C@]12C	2356415398	JRXXIWDNTKRQEY-XZIFWJIBSA-N	492.609	2.778	30	1	JFEF	
CC(=O)O[C@@H]1[C@@H]2O[C@@]23[C@H]2[C@H](CC[C@]3(C)[C@@H]1c1ccc(=O)oc1)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]2O	2356868256	WZXDUFKPIPWSLK-MPGUVTCISA-N	458.551	2.771	30	1	JFEF	
C[C@H](Cc1ccc(Oc2ccc(C#N)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)n(C)c12	40619947	LOYYWJCGWRPBFN-XLIONFOSSA-N	473.533	2.886	30	1	JFEF	
NCCCN(CCCN1CCN(CCC/N=C2\C=CN[C@@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1	58543070	PUESEECPRDAWBD-QPJPERIZSA-N	475.125	2.680	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@H]1CN(C)Cc1ccncc1	95703401	QOTUJOKKRIHCTO-YPCDYVTLSA-N	485.588	2.624	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccc(F)cc2)Oc2ncc(C#CC3CC3)cc2C1=O	95708869	SUGIYQSRDCKSJO-NXMSCROESA-N	479.552	2.975	30	1	JFEF	
C[C@@]1(CCC(=O)Nc2c(O)ccc3c(=O)[nH]c(=O)oc23)C(=O)C=C[C@]23C[C@H]4C[C@H](O[C@]4(C)C2)[C@@H]31	102891637	QPYJCWMWYJIYBV-FTLXGFBMSA-N	466.490	2.625	30	1	JFEF	
CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C	104343249	UUVQHHZFPSYZIJ-IFMALSPDSA-N	472.630	2.955	30	1	JFEF	
CC(C)/C(O)=C\C(=O)[C@@]1(C(=O)[C@]2(C)C[C@@H](C(C)(C)O)OC2=O)C[C@@H]2[C@H](CC[C@]2(C)O)[C@@](C)(O)C1	238786101	RVUFPBKHGXMUHA-FBMMZIQWSA-N	480.598	2.624	30	1	JFEF	
CC[C@H]1CN(C(=O)C2(C#N)CC2)C[C@H]1Nc1c(C(N)=O)cnn2cc(-c3ccc4ncccc4c3)nc12	1772577222	BFUYEFXAKWRPSQ-HRAATJIYSA-N	494.559	2.996	30	1	JFEF	
C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H]2O[C@@H]2[C@]2(O)CC=CC(=O)[C@]12C)[C@H](O)C[C@]1(C)O[C@]1(C)C=O	2356669360	YOMTUJJZOCEQSK-MXGGSELYSA-N	466.574	2.981	30	1	JFEF	
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2/C1=N\Cc1ccccc1	104188688	NZTUKXMQRLPEJW-OMMSQDOZSA-N	488.588	2.686	30	3	JFEF	
C[C@@H](NS(=O)(=O)c1ccccc1Br)C1=CC(=O)c2c(O)ccc(O)c2C1=O	40934047	PXNVOMFORWKQIL-SECBINFHSA-N	452.282	2.533	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2	95708996	IDAFVMWGMKMZNI-STWLZBDKSA-N	492.620	2.795	30	1	JFEF	
COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)CC1=O	587407961	FYKYOBKJKAPVEH-JLSPBMQZSA-N	479.485	2.992	30	1	JFEF	
CC1=C[C@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCOCC1	2356305594	PHSJXSDCLKMMBB-QZNHQXDQSA-N	459.612	2.940	30	1	JFEF	
C=C1[C@H]2[C@H]3O[C@H]([C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O)[C@](C)(OC(=O)CCC)CC[C@H](O)[C@@](C)(O)[C@@H]3O	2356798334	PEDZLWDSCICEBN-WGACMUHCSA-N	482.614	2.519	30	1	JFEF	
C#CCN(Cc1ccc2c(c1)C(=O)C[C@H](C)N2)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	26652465	ASNNGSVNOWENFH-KSFYIVLOSA-N	477.517	2.761	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95703456	ZISYKXVWOHPYMS-DXIQSLLYSA-N	464.628	2.721	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95733410	FGDWBZCHFJENJN-CZSZKKDXSA-N	492.620	2.947	30	1	JFEF	
N#Cc1ncc2nc1OCC/C=C/COc1ccc(OCCCN3CCOCC3)cc1NC(=O)N2	103317404	HQNMDQYPAFRLHZ-OWOJBTEDSA-N	480.525	2.811	30	1	JFEF	
C=C[C@](C)(CC[C@@H]1[C@](C)(O)CC[C@@H]2C(C)(C)CCC[C@@]12C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238756997	YMTHEQVUAPPTJS-GNZWRJASSA-N	470.647	2.521	30	1	JFEF	
CO[C@@H]1C[C@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@@H](C)O1	254201634	UPVTZWFGRUWONI-WEZQJLTASA-N	451.453	2.676	30	1	JFEF	
CS(=O)(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C(=O)O)c1F	587893150	MRRICMHVCCWOBZ-UHFFFAOYSA-N	458.294	2.945	30	1	JFEF	
COc1cc(=O)n(C)c2c(C(=O)N[C@H](CCC(=O)O)C(=O)C=C(C)C)nc3ccccc3c12	2356875395	ZPPUCOCARALBOO-MRXNPFEDSA-N	451.479	2.594	30	1	JFEF	
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)N[C@H](CCCCN)C(=O)O)C(=O)O	66122817	ZBBLUCWHEGMDRO-RTBURBONSA-N	457.612	2.955	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2	95735736	VKSOWNIUNHUMMN-FBLLAGFSSA-N	498.668	2.788	30	1	JFEF	
CO[C@H]1[C@@H]([C@@H]2CC(=O)N(c3ccc(C#N)cc3)C(=O)N2Cc2ccccc2O)O[C@@H]2OC(C)(C)O[C@H]12	103292254	CDHJEJJHGRPWBB-GPDNFFQDSA-N	493.516	2.883	30	1	JFEF	
CN(C)CCN1C(=O)C(=O)c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21	587884944	VZCBZXKJGFNIBW-UHFFFAOYSA-N	458.345	2.795	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@H]31)O[C@@H]2CCCNC(=N)N	2356290945	GHPTZIDJINQBFX-JACRKRNMSA-N	485.537	2.558	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	2356426370	WDHSBASYULCSAT-WIDMVUTOSA-N	486.605	2.514	30	1	JFEF	
CCOc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sc2c(c1C#N)CCC2	13588573	HRRFQNORLZCSAX-UHFFFAOYSA-N	461.565	2.780	30	1	JFEF	
N#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cccc(NC(=O)Nc2nncs2)c1	82064801	GGWQMBGLZSFHDK-SFHVURJKSA-N	495.590	2.854	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95708620	IBWQKZVMTHJIOS-MZKRTTBSSA-N	493.670	2.904	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1	95708874	SUGIYQSRDCKSJO-HOOSLVGPSA-N	479.552	2.975	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	95798070	CXSCECFDZAAHBJ-QHWMMSMNSA-N	472.541	2.768	30	1	JFEF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@@H](C)C(=O)[C@H](CO)C/C=C\[C@H]3[C@@H]2O[C@]12C	195219291	GLCQILWZXNNVNR-URWOCQPRSA-N	481.589	2.603	30	1	JFEF	
CC(=O)OC[C@]12C(=O)C[C@@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@@H]1CC[C@@H](OC(C)=O)[C@]21CO1	254079925	UWRDCNVTKORVMI-SOUKVGIFSA-N	460.479	2.523	30	1	JFEF	
CC1(C)CC[C@H](O)[C@@]2(CO)[C@@]3(CCC4=CC(=O)OC4)OC=C[C@@]12[C@H]1C[C@@]3(C)C#CCCC(=O)O1	2356351976	JNVSFOMZCKLWNW-NQUAJUJASA-N	470.562	2.798	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1[C@H](C)CC	82236960	FFLUUXLRVNZUEJ-VOQZNFBZSA-N	491.032	2.932	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)Cc1cccnc1	95708504	LCFZWTHLHXGWJN-ISJBWFOZSA-N	485.588	2.624	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(OC(=O)c2ccc(OC)c(OC)c2)[C@H]67)[C@@H]1O	101453776	CEWNTNUOVMMJKZ-IBJOPEQMSA-N	493.600	2.995	30	1	JFEF	
CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C[C@]1(C)CN	102150447	CSUKEGQGIRHBSQ-FVEJEDPZSA-N	489.454	2.679	30	1	JFEF	
C=CCn1c(Cc2csc(NC(=O)CCN3C(=O)NC(=O)[C@@H]4CCCC[C@@H]43)n2)n[nH]c1=S	210200187	DCMGOVOUHYFLJA-KGLIPLIRSA-N	475.600	2.613	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@@H]3[C@@H](C[C@H](O)[C@@H]4C[C@@H](O)CC[C@@]43C)[C@]23O[C@H]13	255224227	KWAUEUQHUYWWTO-QGQYOTMNSA-N	458.551	2.771	30	1	JFEF	
CC(=O)OC[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@@H](OC(C)=O)[C@H]21	473133111	XMJCMUGHDGHZBN-VERSSBKUSA-N	496.597	2.648	30	1	JFEF	
COc1ccc2cc([C@H]3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)c3nnnn3c2c1	653718817	NFHWTVHXGNAGJY-QHCPKHFHSA-N	494.511	2.966	30	1	JFEF	
COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1C[C@H]3O	2356596019	BLYISEBTSCBMSM-SMETXJDDSA-N	490.637	2.987	30	1	JFEF	
CS(=O)(=O)/N=C(\O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1ccc(F)cc1	28766904	HGPOYRVZNWSWBP-IKZIFRMSSA-N	483.558	2.720	30	1	JFEF	
C=CCNC(=O)[C@]1(N(CCCN2CCOCC2)C(=O)c2cccnc2)CCCc2cc(OC)ccc21	28953471	IZJWVGLPJXUCQE-NDEPHWFRSA-N	492.620	2.789	30	1	JFEF	
COc1ccc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)cc1N1CCN(C)CC1	45322991	PDXLFGGSCODVJA-UHFFFAOYSA-N	458.526	2.695	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95727979	BVBOWNKSLWXRAM-NMMYMHLASA-N	499.633	2.774	30	1	JFEF	
Cc1c(/C=N/N2CCN(C)CC2)c2ccccc2n1S(=O)(=O)c1ccc(Cl)c2nonc12	96917790	JNZMTMCEKOAYPW-YDZHTSKRSA-N	472.958	2.958	30	1	JFEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)c1ccc([N+](=O)[O-])cc1)[C@]12C=CCC(C)(C)[C@H]1[C@H](O)[C@]3(O)OC2	1772576831	VSEVCQKVJUXWTF-ANGBYBBDSA-N	495.528	2.954	30	1	JFEF	
C[C@H](CO)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(C)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC=C12	2356767229	VGYHVIBSTDGROO-NBXPIYIKSA-N	462.627	2.517	30	1	JFEF	
CC(C)(C)c1ccc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc1	61903626	VIPHNZVOLXUXAW-XMMPIXPASA-N	453.564	2.894	30	3	JFEF	
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2ncccc2O)c2ccccc2)CC1	13833295	GRVWQHQUUBLDEM-XZOQPEGZSA-N	484.560	2.761	30	1	JFEF	
Cc1ncccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@@H]1CCCN(C2COC2)C1	169329319	DKMGVDMKKDKDPU-HXUWFJFHSA-N	481.560	2.935	30	1	JFEF	
CS(=O)(=O)c1ccc(Nc2nn([C@H]3CC[C@H](N4CC5(CCC5)C4)C[C@@H]3C#N)cc2C(N)=O)cc1	205009688	IWHBOPXJJHQMMK-MMOPVJDHSA-N	482.610	2.848	30	1	JFEF	
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C#Cc3ccncc3)ccc1-2	219795161	SBMWUQFNTJVOIS-OAQYLSRUSA-N	464.481	2.875	30	1	JFEF	
COC(=O)c1cc(S(N)(=O)=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1Cl	587896232	NGDMRITZDWXDRG-UHFFFAOYSA-N	489.764	2.791	30	1	JFEF	
Cn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3ccc(O)c(Br)c3)ncc21	1911586185	YUWRXDRJXWHIBZ-LSFURLLWSA-N	459.304	2.519	30	1	JFEF	
C=C1[C@H]2CC(=O)[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(C2)[C@@H]1OC(C)=O	2356347772	MRJPINAZVIKLHT-LZRROOKOSA-N	476.566	2.750	30	1	JFEF	
C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H]2O[C@@H]2[C@]2(O)CC=CC(=O)[C@]12C)[C@@H]1CO[C@H](O)[C@]2(C)O[C@]12C	2356360691	LRFATUKTWNNSFI-WQSYMINRSA-N	466.574	2.996	30	1	JFEF	
C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	26167788	XLVKBPQKZJXGKJ-JSLVBRCRSA-N	499.696	2.985	30	1	JFEF	
CN1CCN(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)CC1	40973372	BVWQZMQCRDRIMH-IPPBACCNSA-N	459.533	2.921	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2ncc(C#CC3CCCC3)cc2C1=O	95871656	ACUKAQUBKAJPEQ-IEGUWTFLSA-N	453.583	2.712	30	1	JFEF	
C[C@H]1CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@H]3/C=C/C[C@@H](CO)C1=O	238755600	GLCQILWZXNNVNR-ICXZEVLFSA-N	481.589	2.603	30	1	JFEF	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(Cc4cc5c(O)nc(O)nc5nc4[C@H]32)[C@@H](C)[C@@H]1O	587560785	GAYDGJUCRWYMMN-NNPDTODRSA-N	497.592	2.995	30	1	JFEF	
CNC[C@H](C)CCCCCC(=O)CC(=O)C=Cc1cc(OCO)c(O)cc1CC1=CN[C@@H](N)C=C1	2356814004	BWPXAXOMEXVXBM-XHCCPWGMSA-N	485.625	2.939	30	1	JFEF	
CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3[C@@H]2O[C@H]2C[C@@H](C)C1=O	2356875005	ZYDFGQLETLUQKA-NXJFDURYSA-N	479.573	2.762	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)N(C)[C@H](C(=O)NO)C(C)(C)SCc2cccnc2)cc1	13537418	JBVXKMHBLNDBBV-HXUWFJFHSA-N	477.608	2.690	30	1	JFEF	
C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCCCC1)O2	95703246	PFFMDVLFLZXIRO-XHOYROJHSA-N	457.615	2.546	30	1	JFEF	
N#C[C@H](Cc1ccc(-c2cnn(C[C@@H]3CCCCO3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219308622	SLLIUCDDDQLBAQ-SODJYPQISA-N	451.546	2.950	30	1	JFEF	
CC1(C)OB(c2ccc3ncc([C@@H]4N[C@H](C(=O)O)Cc5c4cnc4ccccc54)n3c2)OC1(C)C	963231934	SJCMPBYZDYQGGY-NZQKXSOJSA-N	470.338	2.870	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1N[C@H]1CC[C@@](C)(O)CC1	1772647970	PFDQMOHJJAYNJR-CVBYOTHMSA-N	495.559	2.631	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=C)[C@H](CO)OC(=O)C(C)=CC)CC(C)=CCC[C@]1(C)O[C@H]21	2356551194	UNBDGQMFPPUTCP-ZJHMPDFNSA-N	460.523	2.710	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3[C@H](C(=O)NO)CCN3C)cc2)c2ccccc2n1	36151527	QPQUYVHWOXJEPM-FYYLOGMGSA-N	469.563	2.722	30	1	JFEF	
C=CCN1c2ccccc2[C@]23CCC(=O)N(Cc4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13	36381568	DCWGENWGZORXDM-NVQXNPDNSA-N	475.501	2.727	30	1	JFEF	
CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4cccc(F)c4)C[C@H]23)cc1	95797020	CLEQMQKIMXWXCD-VDKIKQQVSA-N	470.566	2.583	30	1	JFEF	
CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCN(C(C)=O)CC4)c3)ncc2C#N)s1	103291564	APNXOACTQOYOLQ-UHFFFAOYSA-N	476.566	2.870	30	1	JFEF	
CCOc1cccc(-c2ccc(COC(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)c1	169338865	BZVXYJWEOARYIS-UNMCSNQZSA-N	464.522	2.737	30	1	JFEF	in-vitro
COC(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(C)(=O)=O	587896952	YEIBPRYLHCYPJD-UHFFFAOYSA-N	454.331	2.894	30	1	JFEF	
C[C@]1(c2cccc3ccccc23)NC(=O)N(C[C@@H](O)CN2CCN(c3ccccc3C#N)CC2)C1=O	1857774777	KAIYJBUQISWUCP-RBISFHTESA-N	483.572	2.662	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)C[C@](O)(C(C)C)[C@@H]12	2356475359	YYDGJPCYIUPVBW-PIJOBSQSSA-N	452.544	2.702	30	1	JFEF	
CC1=C(CO)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356507535	WVMINIQLCDVTLH-LGVXVNMTSA-N	488.621	2.548	30	1	JFEF	
CSCCNC(=O)[C@@H]1Cc2ccc(cc2)OCCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1	26178871	QPPXLNJKZJGLRN-HBMCJLEFSA-N	479.643	2.540	30	1	JFEF	
Cc1oc(=O)oc1COC(=O)/N=C(\NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1	28528145	YLRJRMSFDQJHLI-UHFFFAOYSA-N	498.279	2.676	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1	95708871	SUGIYQSRDCKSJO-LLJLJFOGSA-N	479.552	2.975	30	1	JFEF	
COC(=O)[C@@H](C#N)/C(=N/c1ccc2oc(C)cc2c1)N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O	169719047	OCSBLCNXYUFLSM-SFTDATJTSA-N	493.564	2.677	30	1	JFEF	
C[C@@H]1N[C@H](CCCC[C@@H]2C#CC[C@H]3C[C@@](C)(CCN3)NC[C@@](O)(CC(=O)O)CCCC2)CC[C@@H]1O	2356291408	TWVFRTLVMWXBJM-JBJZTYBXSA-N	491.717	2.938	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)N(C)c3ccccc3)C(=O)[C@]12C	2356762278	LAFAKBLVPQUXAN-HHHXNRCGSA-N	490.512	2.821	30	1	JFEF	
COCCOc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OC	13528700	QLEHJJWDVPPTPR-UHFFFAOYSA-N	462.510	2.889	30	1	JFEF	
CN1CCN(c2nc(-c3cccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)c3)cs2)CC1	82064282	BODJCPLDIFVLSQ-UHFFFAOYSA-N	466.611	2.634	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)Cc1ccccc1C(=O)O	95715973	YSLCQOHPQKKJSC-MHPIHPPYSA-N	491.588	2.893	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95733447	FGDWBZCHFJENJN-TYBLODHISA-N	492.620	2.947	30	1	JFEF	
CS(=O)(=O)Nc1cccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)cc2)c1	169709119	PDCURQYDVFHGAB-FRZIOBBBSA-N	452.580	2.807	30	1	JFEF	
CN(Cc1nc2ccc(Br)c([N+](=O)[O-])c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929290	SHCOWLZAZUPZHE-UHFFFAOYSA-N	450.274	2.926	30	1	JFEF	
N#Cc1cc(F)cc(N=c2nc(-n3ccc(C(F)(F)F)n3)[nH]c(=NC3CC(F)(F)C3)[nH]2)c1	1857765672	LDOFFBDPIFZNNG-UHFFFAOYSA-N	454.338	2.884	30	1	JFEF	
C=C(C)C1=C(C(=O)N(C)C)C(=O)C(=NC2=C(N[C@H](CC)c3cc(C(C)C)co3)N[S@@](=O)N2)C=C1	2356422356	MGXBSVIGOHBEJN-UYCLUKJHSA-N	485.610	2.883	30	1	JFEF	
CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@H]5O[C@H]5C(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356515787	ZTIAIZCUUGPRQU-XWCKGPJESA-N	486.605	2.564	30	1	JFEF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)C1(c2ccccc2)CCCC1	61897406	LPXXEBLWVQCLDY-HSZRJFAPSA-N	451.548	2.866	30	3	JFEF	
CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCNCC3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1	103650037	IZGYPEJFMHDMNM-FEYWKWKCSA-N	494.548	2.709	30	3	JFEF	
CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(=O)C(F)F)C[C@@]1(C)N	45286195	XVCBKZPVZKWONM-PLIDZJGOSA-N	494.470	2.942	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701850	IBBGCNGNYXQADK-ZYLNGJIFSA-N	475.589	2.764	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccc(OC)cc2)[C@@]3(C[C@]5(O)[C@H]67)[C@@H]1O	101122276	FCNJIYUCIABNLJ-JPVJPWBFSA-N	463.574	2.987	30	1	JFEF	
C/C(=N\OCCO)c1ccc2nnc(Sc3ccc4ncc(N5CCOCC5)cc4c3)n2c1	205009345	STWYWDMBNVHQIZ-JVWAILMASA-N	464.551	2.998	30	1	JFEF	
O=C(NO)c1cnc(NC2(c3ccccc3)CCN(S(=O)(=O)c3cccc(F)c3)CC2)nc1	1772641343	TYLUVDVYTNYCKJ-UHFFFAOYSA-N	471.514	2.527	30	1	JFEF	
COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2cccc(OC(F)F)c2)CC1	1857548102	ARNBGJIPAMJRDG-UHFFFAOYSA-N	497.506	2.871	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356451564	JVEUOKCSZLCPOI-PMWFQVIUSA-N	486.605	2.610	30	1	JFEF	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCCNC(=O)c3ccno3)(CC[C@@H]2C)[C@@H](C)[C@@H]1O	28644150	AOCUPHLQRMPKTK-HIDSHGNJSA-N	490.597	2.673	30	1	JFEF	
Cc1c(/N=N/c2ccc(Cl)cc2)c(C)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	31861105	YPPXRESMIKWDBD-PDGTVIDOSA-N	464.931	2.747	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95702709	JVWBMMUGMQSWHS-IPJJNNNSSA-N	479.643	2.658	30	1	JFEF	
COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccccc5)C[C@H]34)cc2)cc1	95795700	DYIHOLPIVYCNJT-STROYTFGSA-N	466.537	2.906	30	1	JFEF	
Cc1ncccc1-c1nc2cn(-c3ccc(C#N)cc3)nc2c(=O)n1C[C@H]1CCCN(C2COC2)C1	169329320	DKMGVDMKKDKDPU-FQEVSTJZSA-N	481.560	2.935	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)[C@](C)(OC(C)=O)CCC[C@H](C)[C@H]2OC(C)=O	2356709227	TUPKWCKPSBAMQW-VAHBOWIVSA-N	452.544	2.846	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1C(C)C	82165425	PQQPMCMFWSLDKO-GGAORHGYSA-N	470.614	2.506	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95713607	DCIXMLKRQFLQTH-DNRQZRRGSA-N	492.620	2.946	30	1	JFEF	
O=C(c1ccncc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccn3)cc1)[C@@H]2CO	95874062	AYDDHWHJBISHKO-PVHODMMVSA-N	452.558	2.941	30	1	JFEF	
O=C(NOCCO)C1=CC=C(F)[C@H](F)/C1=N/c1ccc(I)cc1F	103521745	BDLJJGJCIWWATJ-XXACCHKKSA-N	452.170	2.674	30	1	JFEF	in-vitro
CC1(C)C(=O)CC[C@@]2(C)C3=C([C@@H](O)C[C@@H]12)[C@@]1(C)C(=O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)[C@@H](O)C3=O	2356472494	ZHZRHASCKKRCIY-FIBZUVKYSA-N	472.578	2.700	30	1	JFEF	
C=C(C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C=CC(C)=C[C@H](CO)CCO)[C@H](C)O	2356534780	QRWBFJVOYWUREI-VXNJCVLZSA-N	450.572	2.863	30	1	JFEF	
COC(=O)[C@@]12O[C@@]1(CC(CO)=C(C)CCC1=CCNC(N)=C1)C(=O)c1cccc(CC(C)C)c1C2=O	2356834571	KCQZQHQVLDOLON-WUFINQPMSA-N	494.588	2.754	30	1	JFEF	
CC(=O)NC1=CC(=O)c2ccc(-c3nc(C(=O)O[C@H](C)CO)cc4c3[nH]c3ccccc34)nc2C1=O	45364423	YEHRZNLJGHFOQC-GFCCVEGCSA-N	484.468	2.715	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCC(C)C)cc3)[C@@H]2C1	95798059	IRXZHCSWAUUJQY-JCYRPKCISA-N	466.603	2.752	30	1	JFEF	
CC(=O)OC[C@]12C(=O)C[C@@H](C)[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@@]21CO1	82123170	UWRDCNVTKORVMI-ATQQKGJMSA-N	460.479	2.523	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95727972	BVBOWNKSLWXRAM-ROKPMTFOSA-N	499.633	2.774	30	1	JFEF	
COC[C@H](C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1	222100944	TYCRZBNLBQAPCX-HNNXBMFYSA-N	458.494	2.741	30	1	JFEF	
COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)[C@](C)(CO)[C@H]1C[C@@H]3O	2356596017	BLYISEBTSCBMSM-JJNKCIOXSA-N	490.637	2.987	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=CCC[C@](O)(COC(C)=O)[C@@H](OC(C)=O)C[C@H]12	2356664855	KOXLNTVHCAHJPE-COIJTRFSSA-N	450.528	2.528	30	1	JFEF	
CN[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC/C1=N\OCc1ccccc1	28708609	PTZFQHFKEHHTHQ-ZLGPJQJGSA-N	479.512	2.940	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95714850	AGTKYMGAJCQBPX-ZYLNGJIFSA-N	496.629	2.723	30	1	JFEF	
C=C1C[C@@H](O)[C@@H](O)/C(C)=C/C[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12	143348069	VFJIIFXMPRKDFM-VZAKWYFCSA-N	492.565	2.870	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCN(C)C[C@@H]3C)c(F)c2)c1C#Cc1ccc(N)nc1	167483611	MXBMCFHPWQDETM-KRWDZBQOSA-N	458.541	2.998	30	1	JFEF	
CN(Cc1nc2c(I)cnc(Cl)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929015	OXSVROXCTDYMII-UHFFFAOYSA-N	487.710	2.908	30	1	JFEF	
Oc1ccc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)cc1F	1857556358	KGGHGIFVNOZTSG-LJWFOBJUSA-N	485.519	2.638	30	1	JFEF	
CC(C)(O)CN=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=Nc2ccnc(C3(C#N)CC3)c2)[nH]1	1857650150	VVOQXSMDMBLJHJ-UHFFFAOYSA-N	470.459	2.673	30	1	JFEF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4O[C@@H]4C(C)(C)[C@H](O)CC[C@]3(C)[C@H](O)[C@@H]2[C@@H]1OC(=O)C=Cc1ccccc1	2356402887	UDXSXHYSRRZEGW-VHONNRGMSA-N	498.616	2.903	30	1	JFEF	
CO/N=C1\CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)CC[C@@]1(C)N	71295608	QCFIOFVFUHYUME-ODDBZWQPSA-N	468.432	2.705	30	1	JFEF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cccnc3SC)C2)c1	82214101	IYPXWGVOMHQEMK-AZUAARDMSA-N	454.552	2.642	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccn1)O2	95699897	LFAMJYKWWBHGNU-DCLXLUIPSA-N	450.583	2.836	30	1	JFEF	
CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@@H](CO)N(C(=O)Cc4ccccn4)[C@H]3C#N)cc2)cc1	95897916	GNBAQVFAMZOWDA-GSLIJJQTSA-N	454.530	2.872	30	1	JFEF	
N#C[C@H](Cc1ccc(-c2cnn(C[C@H]3CCCCO3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219308648	SLLIUCDDDQLBAQ-KJLRJVQHSA-N	451.546	2.950	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CCc1ccccc1S(=O)(=O)N1CCOCC1	587895983	GYHPJXNCSDKKIH-UHFFFAOYSA-N	481.401	2.919	30	1	JFEF	
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C[S@]2(=O)=NCCCCN2C(=N)N1	653803739	TYXNQWJIQRANBK-MNAQKMTRSA-N	455.519	2.577	30	1	JFEF	
CC1=CC=C[C@@H]2[C@H](O)[C@H](C)CN2C(=O)CC(=O)C=CC(C)=CC=CC[C@@H](O)[C@H](O)C(=O)C=CC=C1	2356398306	XQPJCMNTABXHMR-KTWKUORDSA-N	481.589	2.522	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95703255	MFCYQBDDFOMPEZ-PMAPCBKXSA-N	485.606	2.862	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95712150	DWRMQAPFHVFCQV-MZLICYQSSA-N	499.633	2.630	30	1	JFEF	
CCC[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccc1)O2	95848411	RNTUPXCRIOWRKB-IMBWNBOCSA-N	479.621	2.946	30	1	JFEF	
C[C@@H]1C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C[C@H]1C	2356390181	SPZVPSAUINZULS-PPDBYVHISA-N	488.621	2.546	30	1	JFEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H]4CC(=O)[C@@]3(C[C@H]12)[C@@]1(C4)C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@@H]21	8234277	DYQPBOQOSSSYTE-QDFFCYFNSA-N	494.584	2.800	30	1	JFEF	in-vitro
CCN(CC)CCOc1ccc(C[C@@](C)(C(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1	13520875	CEYDMEZCBBKZBI-QHCPKHFHSA-N	464.584	2.696	30	1	JFEF	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](Cc2ccc(O)cc2)C(=O)NO)cc1	13764144	AZLPLQRRFWWDQE-QFIPXVFZSA-N	456.520	2.708	30	1	JFEF	
CN1CCN(c2nnnc3c2sc2nc(N4CCN(Cc5ccccc5)CC4)c(C#N)cc23)CC1	27524499	LEQKEVKQDWXTAW-UHFFFAOYSA-N	485.621	2.580	30	1	JFEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2ccc(Cl)cc2)cc1	169338846	URVHMNONXKIWEU-PMACEKPBSA-N	454.914	2.992	30	1	JFEF	
C=CCOc1cc(Cl)c(Cc2ccc(OC)cc2)cc1[C@@H]1O[C@H](OC)[C@@H](O)[C@H](O)[C@H]1O	206270091	YKXZKLSNPWWCMO-VROINQGHSA-N	450.915	2.631	30	1	JFEF	
C[C@@](O)(CS(=O)(=O)c1ccc(F)cc1)c1cn(-c2ccc(C#N)c(C(F)(F)F)c2)nn1	299818778	AJRYKDXSKKYVCO-GOSISDBHSA-N	454.405	2.978	30	1	JFEF	
COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@@H]1c1cc2cc(C)ccc2n2nnnc12	299831890	OSPYQHKLIVOIGI-NRFANRHFSA-N	481.516	2.935	30	1	JFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356383809	ZPIRFHWAOIDNJC-STXHGJNASA-N	486.609	2.636	30	1	JFEF	
Cc1ccc(NC(=O)C(F)(F)F)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12	73198532	UKJAQMRZCUOVML-YSURURNPSA-N	464.429	2.670	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C\C=C\[C@@H]2O[C@H]3C[C@H](C)O[C@H]3[C@@H]2O)C(=O)N1C	104353061	UIINQEVAMDOHAP-VWAOZFEWSA-N	455.551	2.951	30	1	JFEF	in-man
CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@H](C)[C@@](C)([C@H]3C[C@@H]4C[C@H](O)O[C@@H]4O3)[C@H]1CCC[C@@]21CO1	135868037	UXXDLTAQAXEQEL-RBQKEQDJSA-N	452.544	2.553	30	1	JFEF	
NC(=O)n1cc(NC(=O)N2C[C@H]3O[C@@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	225345023	DWLXOTAQYMLUML-NEWSRXKRSA-N	471.876	2.661	30	1	JFEF	
COC1=CC[C@H]([C@H]2Oc3cc(OC)cc(O)c3[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)CC1=O	587456115	RXLVCXBQBLMSMK-BCBUDLNASA-N	492.480	2.892	30	1	JFEF	
COC(=O)C[C@@H]1C(C)(C)C(=O)C=C2O[C@@H]3[C@H]([C@@]21C)[C@](C)(O)[C@]12O[C@@H]1C[C@H](c1ccoc1)[C@]2(C)[C@H]3O	2356599858	OVAPPYLGTATCGD-SVVNBTHRSA-N	486.561	2.730	30	1	JFEF	
C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H]2O[C@@H]2[C@]2(O)CC=CC(=O)[C@]12C)[C@H](O)C[C@@]1(C)O[C@@]1(C)C=O	2356669361	YOMTUJJZOCEQSK-WIISWNJISA-N	466.574	2.981	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95700126	IHAMCPCRXJDXIC-CZSZKKDXSA-N	485.650	2.990	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1F)O2	95703639	SAUSNSJOVHORSL-IUKKYPGJSA-N	498.555	2.603	30	1	JFEF	
CCOC(=O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCNCC3)ccc2c1=O	169312547	HBSMVKFWHRNRRY-OYKKKHCWSA-N	479.508	2.786	30	1	JFEF	
O=C(O)/C(O)=C/C(=O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCOCC3)ccc2c1=O	169312567	MKDDADZFUNGYKM-UUYOSTAYSA-N	452.438	2.735	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(C(=O)C2(C(F)(F)F)CC2)CC1	220964017	INGOMYYADTWMLR-UHFFFAOYSA-N	479.438	2.834	30	1	JFEF	
COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C#N)cc(Br)c3[nH]2)[C@H](C)O)cc1	586937758	NHPJRQDYBGSOSV-QFYYESIMSA-N	465.329	2.606	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)[C@@H](O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]12C	2356585604	VONSLYSEUXFYLE-CCHCMOFUSA-N	486.605	2.563	30	1	JFEF	
NCCCN(CCCN1CCN(CCC/N=C2\C=CN[C@@H]3C=C(Cl)C=C[C@H]23)CC1)CC1CC1	28369899	PUESEECPRDAWBD-OGUJBZAKSA-N	475.125	2.680	30	1	JFEF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@@H](C)C(=O)[C@@H](CO)C/C=C/[C@H]3[C@@H]2O[C@]12C	40955628	GLCQILWZXNNVNR-ZZIQEJCSSA-N	481.589	2.603	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95699946	WQMPEIVAODBJSG-DXIQSLLYSA-N	479.643	2.514	30	1	JFEF	
CC(C)=CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	255274817	WBOQDRZZNALTIW-JJJZTNILSA-N	462.627	2.659	30	1	JFEF	
C/N=C(\[C@H](C=N)NC(=O)c1nc(-c2c(F)cccc2F)sc1N)N1CC[C@H](N)CC(F)(F)C1	261165877	RXWWMTWJZMLSIP-QSECLCLCSA-N	485.511	2.505	30	1	JFEF	
CNC(=O)N1C(=O)N(c2cncc(Cl)c2)C2=C(C(=O)CC2)[C@H]1c1ccc(C#N)cc1S(C)(=O)=O	1772603479	YXLBJYZZQHDZOV-HXUWFJFHSA-N	499.936	2.950	30	1	JFEF	
CC(=O)O[C@H]1CCC(C)=C[C@H]2OC(=O)[C@@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@]12C	2356622434	GBZASDFVUGDNRC-JSVAPZELSA-N	490.549	2.947	30	1	JFEF	
O=C1[C@@H]2[C@@H](C(=O)N1OS(=O)(=O)c1ccccc1)N(Cc1ccccc1)C(=O)N2Cc1ccccc1	18153913	ZNQXPIBRCRGKBW-VXKWHMMOSA-N	491.525	2.551	30	1	JFEF	
C=CCc1c(OC[C@H](O)COc2ccc(C(C)=O)c(O)c2)ccc2c(=O)cc(C(=O)O)oc12	39213238	MZNQUOSKRLPRPO-CQSZACIVSA-N	454.431	2.947	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95711174	JTZDMLRAOLJWAM-AXHZCLLHSA-N	461.562	2.570	30	1	JFEF	
CCCN(C)C[C@@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95729952	OLEULROXDBOBLY-SKPFHBQLSA-N	471.623	2.592	30	1	JFEF	
Cc1ccc(Cc2noc(COc3ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc3)n2)cc1	169686535	WNKRWDLEFPHWSH-HSZRJFAPSA-N	473.551	2.789	30	1	JFEF	
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(C)C1=CC[C@H]1C2=CC(=O)[C@@H]2C[C@@H](O)[C@@H](O)C[C@@]21C	255207621	DSUMGVHMUUADBM-VXUDCIMKSA-N	462.627	2.659	30	1	JFEF	
C#CCOC(=O)C[C@@H]1C(C(=O)OCC#C)=C(N)Oc2cc3c(cc21)-c1cc(OC)cc(OC)c1CO3	653687099	ONACRHBSMHXCET-IBGZPJMESA-N	489.480	2.652	30	1	JFEF	
CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@H]1[C@H](C=O)c1ccncn1	963071934	YHXWDXZLKXSWPJ-LLPLAXKASA-N	480.521	2.979	30	1	JFEF	
N#C[C@@H]1CNC(=O)[C@@]12c1cccnc1CCN2C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1	963584038	RYLKCVWSSIQWDB-OSPHWJPCSA-N	493.445	2.823	30	1	JFEF	
C=C1[C@]2(C)C(=O)[C@]3(O)[C@@H](C)OC(=O)[C@]13[C@@]1(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@@H]2OC(C)=O	1857533956	DBPLAZICOMCSTQ-ZYARQYSDSA-N	484.545	2.734	30	1	JFEF	
COCC=CC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCCO	1857623171	MRHPVCRIYDAZGJ-HHHXNRCGSA-N	489.528	2.682	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C=O)C1	2356439356	OABPKWQYMBTGLP-WLUCTEPWSA-N	484.589	2.530	30	1	JFEF	
C[C@@H]1O[C@H](O[C@@H]2CC[C@H](c3ccc4c(c3O)C(=O)C(CC(=O)O)=C(O)C4=O)O[C@@H]2C)CC[C@H]1O	2356668794	BMYQPCITONWHIF-QZUCQFSHSA-N	476.478	2.569	30	1	JFEF	
COC(=O)c1[nH]c2c(c1C(=O)OC)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)ccc4[nH]1)C3=CC2=O	13905855	YCPVLQOPAVUTAO-YDBLSZJJSA-N	475.457	2.572	30	1	JFEF	
CSCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C	27085113	MYYKGGHSHAEJSU-UZLBHIALSA-N	462.616	2.622	30	1	JFEF	
COc1cccc(OC[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCC/C(O)=N/S(C)(=O)=O)c1	28767018	HHNDNDJEVMEMLC-OHQYJMMLSA-N	495.594	2.590	30	1	JFEF	
CC(C)N(Cc1cn(Cc2ccccc2C#N)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	64436744	AOMKMFRCKPAERF-VWLOTQADSA-N	492.534	2.866	30	1	JFEF	
C#CCOCCOC(=O)[C@H]1[C@H](c2ccc(O)cc2)[C@H](C(=O)OCCOCC#C)[C@H]1c1ccc(O)cc1	299845212	BUAVYIMQNJKTNS-KKLUKGEUSA-N	492.524	2.597	30	1	JFEF	
CC(=O)[C@@H]1C[C@@H]2C[C@H]3[C@H](C[C@H]4C=C[C@H]5C=C6C(=O)N[C@H](CCCNC(=O)[C@H]5C=C[C@@H]34)C6=O)[C@@H]2[C@H]1C	2356855454	RDOYHJYPULHXMH-XSXUISPKSA-N	476.617	2.998	30	1	JFEF	
CCN(CC)CCO[P@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	28007297	NQUUIXIBNFFYTG-APYJYERMSA-N	461.499	2.804	30	1	JFEF	
O=C[C@H](CC(=O)O)NC(=O)CCCCCNC(=O)c1ccc(Oc2cnc3ccccc3n2)cc1	28569338	CIXOFJJFYICQAZ-SFHVURJKSA-N	478.505	2.871	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)C1	44281324	ONOYEGAYNUISOH-QTRSZHGFSA-N	484.589	2.627	30	1	JFEF	in-vitro
C=CC[C@H](NC(=O)[C@H]1Cc2ccccc2CN1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	84402304	XLVKBPQKZJXGKJ-UIPNDDLNSA-N	499.696	2.985	30	1	JFEF	
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCCCC4)cc3)CC(=O)NC1=O)C2	96173537	RBELLARGQCIQJH-HHHXNRCGSA-N	475.520	2.865	30	1	JFEF	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@@]2(C)[C@H](C3=CCOC3=O)C[C@H]3O[C@]321	255261276	QOFOZYNKKVDGOZ-TUSDOLAKSA-N	454.519	2.587	30	1	JFEF	
N#CC1(NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1	1772617489	ZCDYJABGKTXFJO-SFHVURJKSA-N	452.877	2.573	30	1	JFEF	
C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@@]4(O)[C@@H](CO[C@@]24CC1)C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C	2356323770	NPLMEFDXIMEPNJ-USDJFCRBSA-N	474.550	2.951	30	1	JFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356383810	ZPIRFHWAOIDNJC-YGYJXMDBSA-N	486.609	2.636	30	1	JFEF	
C[C@@H](C=C[C@@H](C)[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]45O[C@@H]4[C@H](O)[C@@H]4O[C@@H]4[C@@]5(C)[C@@]34CC[C@]21CO4	2356519321	WQTCLVQYDLVATO-VCGBULHHSA-N	484.589	2.906	30	1	JFEF	
COc1cc(C=C2Oc3cc(OCC(=O)N4CCC[C@@H]4C(=O)O)ccc3C2=O)cc(OC)c1OC	2356751269	ZLRLAEHNABHLQB-QGZVFWFLSA-N	483.473	2.783	30	1	JFEF	
CC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](CN2CCCCC2)N=C(c2ccccc2)c2ccccc21	73258825	CUECOFPGSTXHHW-NFPSEPLVSA-N	472.589	2.987	30	1	JFEF	
CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1C	104374599	FSXIAGKJGAICJL-REWPJTCUSA-N	472.630	2.955	30	1	JFEF	
CN1C(=O)Cc2ccc(-c3cc(F)c(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21	219321367	YIKYGCSOAIKXDX-DAKPEJIASA-N	450.489	2.842	30	1	JFEF	
Cc1cc(OCC#CC(C)(C)O)cnc1C(=O)Nc1ccc(F)c([C@]2(C)N=C(N)O[C@H]3C[C@H]32)c1	220873119	UXSPFCVHCYSGDI-AOUJKTHWSA-N	466.513	2.883	30	1	JFEF	
C=C[C@@](C)(CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356461227	YMTHEQVUAPPTJS-YJJJKVTNSA-N	470.647	2.521	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](C[C@H](O)C6=CC=CC(=O)[C@@]65C)[C@]3(O)CC[C@@H]24)C1	2356761260	SLWBVOUPUSEZHZ-AWFYOLFUSA-N	482.573	2.944	30	1	JFEF	
C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2C[C@@H]2O[C@]23CC=CC(=O)[C@]13C)[C@H](O)C[C@](C)(O)[C@@](C)(O)C=O	2356788198	WNCJLIJFOKOWMU-OQLCAGJGSA-N	468.590	2.965	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95567165	RTCSRSPLRRSOHD-YOSAUDMPSA-N	484.618	2.723	30	1	JFEF	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	95797153	RFRREKCMRAAOSC-MZKUHISZSA-N	470.504	2.824	30	1	JFEF	
C#CCOc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2sccc2[N+](=O)[O-])cc1	169324301	OJZVHLNZYVNKKI-BQYQJAHWSA-N	485.503	2.911	30	1	JFEF	
Cc1nc2ccc(-n3ncc(C(=O)C4=C[C@H]5C=C(C(=O)N6CCC(F)(F)C6)C=C[C@@H]5N4)c3N)cc2[nH]1	205251200	CUZNDTRYWVRYQO-QAPCUYQASA-N	491.502	2.658	30	1	JFEF	
C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)S[C@@H]1CCOC1=O	299841531	OJRPWVDDBGJONP-HTXBENKOSA-N	496.572	2.858	30	1	JFEF	investigational
CC[C@H](CC[C@@H](O)C[C@@H](CCc1ccc(O)c(OCCC=O)c1)OC(C)=O)CNC(=N)NC	2356752243	UDYUVSNRKAVWEN-HMXCVIKNSA-N	465.591	2.525	30	1	JFEF	
CC(C)(C)OC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)c1	13808277	RSMQCSLXBNSQJJ-UHFFFAOYSA-N	480.499	2.638	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95699853	QTRHMHVBCCCPDU-BPYKYCOYSA-N	485.650	2.990	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@H]1CN(C)Cc1ccncc1	95703396	QOTUJOKKRIHCTO-WOVHNISZSA-N	485.588	2.624	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@H]1CN(C)C	95713064	BXGAEJXKIUJUTL-PNCHPQGNSA-N	460.571	2.556	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95727634	WPVOVTUFIPLPCH-LLJLJFOGSA-N	479.552	2.709	30	1	JFEF	
O=C(Cc1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95795704	BISIZDHKPGSUTE-IWVFXYMLSA-N	450.538	2.827	30	1	JFEF	
Cc1cc(Cl)ccc1NC(=O)[C@@H]1C(=O)N(c2ccc(Cl)cc2C)C(=O)/C1=N\NC(N)=S	102963114	MBJQXDBYLCCINT-QUULWSKJSA-N	478.361	2.928	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	169480594	GRKSPXDGNSOVDH-GVVWROQTSA-N	486.605	2.610	30	1	JFEF	
CC(C)(C#Cc1ccc(N2CCOc3ncnc(N)c3C2=O)cc1OC(F)(F)F)CC(=O)O	1857752240	OSGAXMGECQBNPD-UHFFFAOYSA-N	464.400	2.849	30	1	JFEF	
CO[C@@H]1C=CCCC=CC(=O)O[C@H](C(C)=C[C@H](C)C(=O)C=CCC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O	2356475667	LQVKRWFHOOILCY-NQZPCQNDSA-N	487.593	2.967	30	1	JFEF	
CCC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)oc2ccccc23)CC1	27901505	VLVMDZGYARHRJH-NRFANRHFSA-N	499.637	2.935	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95727963	BVBOWNKSLWXRAM-SKPFHBQLSA-N	499.633	2.774	30	1	JFEF	
O=C(Cc1ccncc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1	95873789	QJCCUDVLOVAXDW-UNCTUWKVSA-N	473.617	2.732	30	1	JFEF	
CNc1ncnc2ccc(C#CCNC(=O)c3cc(Cl)nn(Cc4ccc(F)c(F)c4)c3=O)cc12	96176315	OXXOPTDBHDLYOG-UHFFFAOYSA-N	494.889	2.990	30	1	JFEF	
O=C(c1ccncc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1)N1CCN=C(O)C1	148744665	YWTQTCODFZANDO-UHFFFAOYSA-N	458.482	2.936	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cn3ccccc3n2)CC1	220949408	ZRZDGHPLJWBHTQ-UHFFFAOYSA-N	473.516	2.812	30	1	JFEF	
CN(C)c1ccc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cc1C#N	963669360	UMQCBDUKTVVLBM-AYRHNUGRSA-N	484.556	2.827	30	1	JFEF	
CC(=O)O[C@@H]1[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](O)CC[C@]4(C=O)[C@H]2CC[C@]3(C)[C@@H]1c1ccc(=O)oc1	2356669508	FRUGXBQKMCOIBP-LZEZTRKMSA-N	456.535	2.979	30	1	JFEF	
CC1=CC(=O)[C@@H]2CC(=O)[C@@H]3[C@](C)([C@H](O)C(=O)[C@]4(C)CC(=C5C[C@H](C)C[C@H](O)CN5)C(=O)C[C@]34C)[C@@H]2C1	2356788082	BWCIQIZEMRYCND-SXCAXXQQSA-N	497.632	2.687	30	1	JFEF	
CCC1=C/C(=C2\NNC(C)=C2c2nc3ccccc3n2C)C(=O)C(CN2CCN(C)CC2)=C1O	104012563	LQMPQWWWLVOGFP-PTGBLXJZSA-N	460.582	2.645	30	3	JFEF	
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)[C@H](CO)NC(c2ccccc2)c2ccccc2)CC1	13833189	ZWUBTFGGRMNTAU-IZZNHLLZSA-N	469.589	2.839	30	1	JFEF	
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3cccnc3)nc2)C(=O)O)CCCC1	13859924	ZRCORAIKZKSYSA-UXHICEINSA-N	470.595	2.639	30	1	JFEF	
CCCCCCCCCCCCN[C@H](CCC(=O)N[C@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O	66123451	HQDXDMGSWLFKSN-VAMGGRTRSA-N	487.638	2.882	30	1	JFEF	
C=C1[C@@H]2C[C@@H](OC(C)=O)[C@@H]3[C@@](C2)([C@@H]1OC(C)=O)[C@]1(O)OC[C@]32CCCC(C)(C)[C@H]2[C@@H]1OC(C)=O	85509452	IWDYYGVDUQUMET-HGYWZKBMSA-N	476.566	2.909	30	1	JFEF	biogenic,in-vitro
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O	95711845	HJJDIASZWYXPFC-OHUGHZGNSA-N	483.634	2.592	30	1	JFEF	
C[C@@H](O)c1ccc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)cn1	204996448	FEYSECLENPHWLW-OAHLLOKOSA-N	469.546	2.814	30	1	JFEF	
Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2c-3nc(C(N)=O)c2C(F)(F)F)no1	215739895	VRPDQGBLEUEQJI-HXUWFJFHSA-N	464.375	2.755	30	1	JFEF	
CSC[C@H](/N=C(\C)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O)C(=O)O	621430942	RXGPATJXJVJWPV-ANEJLJCSSA-N	461.492	2.815	30	1	JFEF	
O=C(NO)c1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccccc2)c1	1857761015	FGBXLDOFGLKHKZ-QFIPXVFZSA-N	478.530	2.815	30	1	JFEF	
CC=C(C)C(=O)OC[C@]1(O)C(=O)O[C@@H]2[C@@H]1CC[C@@]1(C)[C@@H]2C(C)=CC(=O)[C@@H]1OC(=O)C(C)=CC	2356454671	SOZAZZBFZWENCE-OWHYTYRFSA-N	460.523	2.592	30	1	JFEF	
CC(C)(O)[C@@H]1O[C@@H]2CC[C@]3(C)[C@](O)(CC[C@H](CC(=O)c4ccccc4N)[C@@]3(C)C(=O)O)C2=CC1=O	2356490357	FLJLRZIYKVLJIA-LHLZBTPGSA-N	485.577	2.908	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CN(C)CC[C@H]3C(=O)NO)cc2)c2ccccc2n1	595455	ZLXSMXRIMOZSHG-AUSIDOKSSA-N	483.590	2.969	30	1	JFEF	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95797130	RFRREKCMRAAOSC-RMTZWNOUSA-N	470.504	2.824	30	1	JFEF	
Cc1c(-c2noc(-c3cnc(NC(C)C)c(C#N)c3)n2)ccc2c1CCN(C(CO)CO)CC2	118088097	VECCGZLQXOUFRD-UHFFFAOYSA-N	462.554	2.553	30	1	JFEF	
CN1CCC(COC(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)CC1	222089429	QJTSFSUIZYHATL-UHFFFAOYSA-N	479.585	2.909	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C=O)C1	2356439355	OABPKWQYMBTGLP-QGTQZQBASA-N	484.589	2.530	30	1	JFEF	
C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C(=O)[C@@](C)(O)C=CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356515966	HJBKBQBBQXJUTM-HTOCFDTRSA-N	463.574	2.555	30	1	JFEF	
C[C@H](C1=CC[C@]23O[C@]2(CC[C@@H]2C3=CC(=O)[C@]3(O)CC=CC(=O)[C@]23C)C1)[C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1	2356573319	JFHZMJFPQYRXLJ-BZSHZSGASA-N	482.573	2.691	30	1	JFEF	
C[C@H](CO)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(C)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@@]4(C)[C@@H]3CC=C12	2356767230	VGYHVIBSTDGROO-ZFTZFSOKSA-N	462.627	2.517	30	1	JFEF	
COc1cc2ncnc(N3CCN(/C(S)=N\Cc4ccc5c(c4)OCO5)CC3)c2cc1OC	1488873	ORRFUYVNMZSYIC-UHFFFAOYSA-N	467.551	2.984	30	1	JFEF	
N#Cc1ccc(COc2ccc3ccc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)cc3c2)cc1	40862628	DRAFRFXITJJMML-OAQYLSRUSA-N	468.487	2.887	30	1	JFEF	in-vitro
Cc1cc2nn1CCC=CCOc1ccc(cc1Cl)C[C@@H](C(=O)NC1(C#N)CC1)NC2=O	1857628589	AZDILRCJGPIBEA-SFHVURJKSA-N	453.930	2.697	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@]2(C)O[C@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4C[C@H](O)[C@@]3(O)CC=CC(=O)[C@]23C)C1	2356486751	CCFYFYQWMCVPHP-QAMDXZCVSA-N	486.605	2.754	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32C)C1	2356538415	DASIIWZHZVHTSC-IPBMWGHCSA-N	484.589	2.674	30	1	JFEF	
COc1ccc(C(=O)CSC2=NN/C(=C3\C=c4ccccc4=CC3=O)N2Cc2ccco2)cc1	103990192	CYDDATVXXAOPPO-LVWGJNHUSA-N	471.538	2.636	30	3	JFEF	
CSc1nccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)n1	13797751	WYWULSIANADMTA-OAHLLOKOSA-N	462.578	2.548	30	1	JFEF	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCCNC(=O)c3ccno3)(CC[C@H]2C)[C@@H](C)[C@@H]1O	28644147	AOCUPHLQRMPKTK-WKOOLMGASA-N	490.597	2.673	30	1	JFEF	
CO/N=C(\C)CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C[C@@H]1C	72114340	LNYGOVUVJWPCRW-XHCMJAMOSA-N	460.506	2.715	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95730701	YVWHEBSLRQSAGP-IXFSTUDKSA-N	479.581	2.892	30	1	JFEF	
CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356369005	ONWZPAMDBWFJDL-BEQPZISUSA-N	484.641	2.646	30	1	JFEF	
CC(C)(O)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@@](C)(C(=O)O)[C@@H](CC(=O)c4ccccc4N)CC[C@]3(O)C2=CC1=O	2356490358	FLJLRZIYKVLJIA-LJDPYAQLSA-N	485.577	2.908	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95727621	WPVOVTUFIPLPCH-XFAGBWLFSA-N	479.552	2.709	30	1	JFEF	
COc1ccc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)nn2)cc1OC	221915022	ARRIOZFZAKFELA-ZDQHKECQSA-N	472.549	2.643	30	1	JFEF	
CC(C)CS(=O)(=O)N(Cc1ccc(-c2cccc(F)c2)cc1)[C@@H](C)C(=O)N[C@H](C#N)CC(N)=O	653798270	ZQAFHMRZSWUSFB-JTSKRJEESA-N	488.585	2.553	30	1	JFEF	
C=C1[C@H](O)CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C[C@H](O)[C@@H]([C@@H](OC(C)=O)[C@@H]12)C3(C)C	2356306181	GMEDXTFOPBDYNY-RABYKETPSA-N	478.582	2.852	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356514848	OILCCDVXJXTPHF-SGODHWRNSA-N	488.621	2.978	30	1	JFEF	
CN[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccccc1	28708579	DDLZUPNDRPMGNQ-FFWDNNOUSA-N	479.512	2.940	30	1	JFEF	
CC(C)(C)c1nn2ccccc2c1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1	29127107	KCBXQUWPZNVZIG-VQTJNVASSA-N	450.539	2.863	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95727562	ZHXHBDABJMOKHC-LLJLJFOGSA-N	497.617	2.862	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC[C@H](O)c3ccc(O)cc3)C(=O)[C@]12C	2356390982	HDJQLGFFHYCRBY-MRDQGFSESA-N	479.485	2.597	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@]3(O)C[C@H]4[C@@H](C[C@@H]5O[C@@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@]2(O)[C@]43C)C1	2356517422	JHGQZOZYOJZSAH-STZOJPEWSA-N	484.589	2.833	30	1	JFEF	
O=C(C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO	26719055	QLLHBFHVPQQFRB-ZEQRLZLVSA-N	459.546	2.785	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccn2)Oc2ncc(C#Cc3ccccc3)cc2C1=O	95700455	KEFPQPAHFPIWDP-SWYRRKHMSA-N	498.583	2.869	30	1	JFEF	
CCCCCCCC(=O)[C@@H](O)C(=O)CCc1cc(OC)c(O)c([C@H](CCO)C2=CCNC(N)=C2)c1	2356849176	PTMJOYHFMMJQCG-NFQMXDRXSA-N	488.625	2.989	30	1	JFEF	
CCOC(=O)[C@H](CS)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	28570271	NBKGUYRPVXYOPF-ONGXBYRLSA-N	458.580	2.921	30	1	JFEF	
COc1ccc(CCNc2ncc(C(=O)N3CCN(C(C)=O)CC3)c(-c3ccc(C#N)cc3)n2)cc1	82158824	ZWSMBJKSVSDREV-UHFFFAOYSA-N	484.560	2.983	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2	95715291	MUPJZISYOSPTRD-WRALFONMSA-N	498.668	2.644	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC(C)C)cc3)[C@@H]2C1	95798058	IRXZHCSWAUUJQY-PPJWLVRDSA-N	466.603	2.752	30	1	JFEF	
COCCN(C)c1ncnc(C)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccccc2)c1	149142529	FJUKWJJRTYIDNI-UHFFFAOYSA-N	451.552	2.772	30	1	JFEF	
CC(C)c1nn(C)c2c1[C@]1(NCC2)C(=O)C=C(CO)O[C@@H]1CN1CCC(Cc2ccccc2)CC1	962918957	OFHVQXDPOASPPI-NAKRPHOHSA-N	478.637	2.683	30	1	JFEF	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)C[C@@H]3O[C@@]321	2356425451	DTCRNNQJLPCGCO-VTQWXXSASA-N	454.519	2.934	30	1	JFEF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3(O)CC[C@@]12C	2356537767	FTLSNJYQNPACDY-NHFMMHCGSA-N	462.627	2.803	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	1996050	RUVPNJSJTWTANE-HBBBROHNSA-N	486.605	2.754	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95701248	OQWDBNXEUOLQNP-PWHSHALESA-N	476.639	2.865	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95709009	ULPCDSVHKGXFGC-TXTKFYIRSA-N	493.670	2.903	30	1	JFEF	
COCOc1cc(O)c2c(c1)O[C@@]13C(=C[C@H]4C[C@H]1C(C)(C)O[C@@]3(C[C@@H]1OC1(C)C)C4=O)C2=O	1857573165	ZSNMZMBFEDZKPE-GQHZQXOVSA-N	456.491	2.949	30	1	JFEF	
C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CCC(C)=C[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@@H](OC(C)=O)[C@H]12	2356490994	BTUXYSHCOAGREH-BVIORCOPSA-N	492.565	2.787	30	1	JFEF	
C=C1[C@H](O)[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@H]2C(=O)O[C@H](C)C(=O)[C@@]12C	2356808721	ZCWNEJRDYFTTHU-AIQWZLGESA-N	462.583	2.815	30	1	JFEF	
N#CCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)CCNC(=O)OCc1ccccc1	82192518	IFDOCNBICHSHPR-GOTSBHOMSA-N	478.549	2.519	30	1	JFEF	
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@@H]3CCCC[C@H]3O)c(=O)n3ccccc23)CC1	95561320	VPXSNNQNVYWAFZ-ISKFKSNPSA-N	485.588	2.785	30	1	JFEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1	95795162	LTPPVAHCAPZBBO-INNMJMHTSA-N	457.574	2.754	30	1	JFEF	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCSCC4)nc3)c(F)c2)C(=O)O1	1857589420	MDUFJUZIQAYZOG-XDWZDTHNSA-N	457.531	2.732	30	1	JFEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@]21C	2356306260	IUHXQFZAXDVYTB-PLYXQXJPSA-N	462.627	2.937	30	1	JFEF	
C[C@@H]1N[C@H](C[C@H](CC=O)CCCCCCC[C@@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@H]1O	2356484110	JEOLEFVONPTMJQ-CPASSRBFSA-N	497.721	2.751	30	1	JFEF	
C[C@@H]1[C@@H]([C@@H]2O[C@H](O)[C@@]3(C)O[C@@]23C)O[C@@]2(O)C[C@H]3[C@@H](CC=C4CC=CC(=O)[C@@]43C)[C@@H]3CC[C@]1(O)[C@]32C	49793527	MCTYZAORRWCZRV-HMXGEHGGSA-N	486.605	2.624	30	1	JFEF	
C=CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@@H](C)CC)C1	82201588	WKNLNPDPRQSINL-INIZCTEOSA-N	465.554	2.998	30	1	JFEF	
O=C(O)c1ccc(S(=O)(=O)NC2=C/C(=N\S(=O)(=O)c3ccccc3)C(=O)c3ccccc32)cc1	101954000	FGYCRAPNOYPWRE-NJNXFGOHSA-N	496.522	2.730	30	1	JFEF	
C=C[C@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@H](O[C@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	255248843	NUEYXLIGUBUGOA-BZFLKZDJSA-N	450.616	2.626	30	1	JFEF	
C=CC[C@@](C)(N)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1	587257601	HNHSRZSDJKYQLH-HSZRJFAPSA-N	466.567	2.912	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)CC=C(CO)C1=O	2356460612	CKZQLBKNEPHMLO-NKLLIWDRSA-N	479.573	2.523	30	1	JFEF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCC#N)OCC	82211066	GSWNOHLIUMNRCQ-RTBURBONSA-N	457.508	2.849	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccncc3)cnc2O[C@H]1CN(C)Cc1ccncc1	95702052	GSEVYHBBKMSBQK-UZINWLIJSA-N	485.588	2.624	30	1	JFEF	
C[C@@H](Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	96269988	JDIGFAGHWNBGPU-LLVKDONJSA-N	489.966	2.729	30	1	JFEF	in-vitro
CC(C)(CO)CNS(=O)(=O)c1ccccc1-c1ccc(-c2ncc(N)nc2C#N)c(F)c1	224790611	CLJVGQVPZVGHQG-UHFFFAOYSA-N	455.515	2.700	30	1	JFEF	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23	238784868	VSEUTWNXQLVTDI-BZOSKWPQSA-N	468.546	2.939	30	1	JFEF	
C=CCOc1ccc([C@@H]2[C@H](C(=O)OC)C(=O)C[C@@](O)(c3ccccc3)[C@@H]2C(=O)OC)cc1OC	263596250	FKUGPXAADQCKAD-KWNHSTDBSA-N	468.502	2.783	30	1	JFEF	
COc1ccc(S(=O)(=O)[C@@H](CCCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC	29393980	ALKGLLLPQJKCRV-SFHVURJKSA-N	490.578	2.891	30	1	JFEF	
Cc1ccc(-c2ccc(S(=O)(=O)N(CCN3CCOCC3)[C@@H]3CC=CCN(O)C3=O)s2)cc1	73161573	GLGMQKYHXRSKKD-HXUWFJFHSA-N	491.635	2.593	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccn1)O2	95699891	LFAMJYKWWBHGNU-SKPFHBQLSA-N	450.583	2.836	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95702712	JVWBMMUGMQSWHS-JQVVWYNYSA-N	479.643	2.658	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	118937447	IBJZGHYOMSKIJB-HCNQQCEUSA-N	486.605	2.514	30	1	JFEF	endogenous,in-man
N#C[C@H](Cc1ccc(-n2cc(COc3ccccc3)nn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	220465986	YQMDZGGJGGSBDR-YDLHNXBPSA-N	460.513	2.677	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C	253700267	VOBDXTSTTMAKHK-IBTIIBCGSA-N	476.541	2.990	30	1	JFEF	
COC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(S(N)(=O)=O)c1Cl	587896529	RJSCJYUNQSKJNU-UHFFFAOYSA-N	489.764	2.791	30	1	JFEF	
CCN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]cc(/C(O)=N/CCN(C)C)c(=O)c2c1	6181345	MFAAKOIDPBBPSK-UHFFFAOYSA-N	460.531	2.749	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1[C@H](C)CC	82166146	SOSDGVWSIUSKRY-OIBXWCBGSA-N	470.614	2.587	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95795805	JGTLMEADFNMJTR-VBOOUTDYSA-N	486.593	2.755	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@]3(C[C@]5(O)[C@H]67)[C@@H]1O	101504965	HTWLTBYTGNWREP-CMEMANGRSA-N	478.545	2.886	30	1	JFEF	
CC(C)(C)OC[C@H](Cn1ccnc1[N+](=O)[O-])OC(=O)c1ccc(NC=C2C(=O)C=CC2=O)cc1	101631649	QEVLNRMSPRSJQH-KRWDZBQOSA-N	468.466	2.836	30	1	JFEF	
O=C(/C=C\c1c[nH]c2ccccc12)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40767141	WDPYTRJLUVIUHC-XUGGCNTGSA-N	451.548	2.798	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95716152	PVURBDJDYXEZPC-DCLXLUIPSA-N	486.638	2.529	30	1	JFEF	
CN(CC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O)Cc1ccccc1	143003135	OQPXEVMRXYMSCF-DEOSSOPVSA-N	471.557	2.744	30	1	JFEF	
CCC(=O)NCC#Cc1ccc(OCc2nnc(SC[C@@H]3CO3)n2-c2cccnc2)cc1C	621478290	MJLMRNFZPPLOQB-NRFANRHFSA-N	463.563	2.918	30	1	JFEF	
COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4[C@](C)(OC(C)=O)[C@H](OC(C)=O)C[C@H]([C@@]2(C)C1=O)[C@@]34C	2356340245	KKKBNDJGZIGAIY-YRQKFZFQSA-N	462.539	2.973	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356560300	UZLXIIADBIXQHY-HYBKRLTHSA-N	486.605	2.563	30	1	JFEF	
C[C@@H]1O[C@H](O[C@@H]2CC[C@H](c3ccc4c(c3O)C(=O)C(CC(=O)O)=C(O)C4=O)O[C@H]2C)CC[C@@H]1O	2356668793	BMYQPCITONWHIF-PZHVPQTOSA-N	476.478	2.569	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23[C@@H](O)C=C[C@](C)(O)C1=O	2356717429	RERIIFVZOREWKX-IIQZYBLDSA-N	465.590	2.587	30	1	JFEF	
C=C1C=C2[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@@]12C	2356833580	KHTDLEZHJSFANO-VZCYBQDWSA-N	470.518	2.959	30	1	JFEF	
COCCN1C=C2C(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C=C2C=C1CCCC(=O)OC	13816867	QAKFKPWABDLQKL-HSZRJFAPSA-N	459.520	2.815	30	3	JFEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(OC)c2)CC[C@@]3(O)[C@H]1C5	95554688	WVTVPYABMLYHBG-XGTKUTNFSA-N	462.546	2.540	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95710442	GXYYJMXVRBAAHD-GLDPYIMESA-N	496.583	2.890	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95711960	MLSJCVGYVMMRSC-YYDVJCTNSA-N	476.639	2.865	30	1	JFEF	
CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@@H]1C	104330779	XOZRBXVXNXMRGK-SIKLNZKXSA-N	458.603	2.647	30	1	JFEF	
N#Cc1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCN2CCOCC2)cc1	474603508	CHOJQYASXPTUJN-CDCCBSOTSA-N	486.682	2.924	30	1	JFEF	
Cc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2C#N)ccc1N1CCN(C)CC1	1772636314	XZMPEXCJJWWISH-UHFFFAOYSA-N	478.582	2.543	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CCCC(C)=CC[C@H](OC(C)=O)[C@](C)(O)[C@@H]2O	2356581057	IQBWQYJKNHZZBD-SSFSMJKOSA-N	450.528	2.526	30	1	JFEF	
C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@H](C)[C@H](C)O)OC(=O)C=C(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	2356801104	RIKLEFWKYAZHPP-ZWRUMDBCSA-N	486.646	2.726	30	1	JFEF	
C=C1C[C@H](O)C=C(C)[C@H](O)C[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@H]12	2356801152	RKINULVYZOTIJV-XGYCZRJISA-N	492.565	2.870	30	1	JFEF	
CC(CCC1=CCNC(N)=C1)=C(CO)C[C@@]12O[C@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O	2356847264	OVIYQDOBMREJJU-NSOVKSMOSA-N	492.572	2.868	30	1	JFEF	
CC(C)=CCC/C(C)=C/CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@@H]12	38149207	WJEJAUNPLGBEGH-GIHANYHMSA-N	488.625	2.984	30	1	JFEF	
C=CCN1c2ccccc2[C@@]23CCC(=O)N(Cc4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13	66122779	DCWGENWGZORXDM-BKMJKUGQSA-N	475.501	2.727	30	1	JFEF	
O=C(NC1CCS(=O)(=O)CC1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1	73219601	OMQWCWIEQOEJBD-MHZLTWQESA-N	494.613	2.594	30	1	JFEF	
CC(C)=CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ncc4ccccc4n3)c(=O)c21	73292167	DURXEMJVQNKBAN-IBGZPJMESA-N	468.565	2.955	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cncnc1)O2	95715199	BJCXWCSSLCQSEQ-DCLXLUIPSA-N	465.598	2.621	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(OCC(=O)N2CCNCC2)cc1	587886342	NOLYSADRVVGTOC-UHFFFAOYSA-N	460.361	2.514	30	1	JFEF	
C=C(NNC(N)=S)[C@@H]1C(=O)OC(C)=C[C@@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1	963198757	AJXNHFJGTXURTB-TZBSWOFLSA-N	459.575	2.933	30	1	JFEF	
C[C@@H](F)CCNc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772628637	WVPPXMISHWHDSQ-FZKQIMNGSA-N	457.485	2.686	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23OC(=O)C=C[C@@](C)(O)C1=O	2356481995	DTAVTQJLWLBHID-DGTYQTPFSA-N	479.573	2.521	30	1	JFEF	
CNC[C@@H](C)CCCCCC(=O)CC(=O)C=Cc1cc(OCO)c(O)cc1CC1=CN[C@@H](N)C=C1	2356814002	BWPXAXOMEXVXBM-UZTOHYMASA-N	485.625	2.939	30	1	JFEF	
CC(=O)[C@@H]1C[C@@H]2C[C@@H]3[C@@H]4C=C[C@@H]5C(=O)NCCC[C@H]6NC(=O)C(=C[C@@H]5C=C[C@@H]4C[C@@H]3[C@H]2[C@H]1C)C6=O	2356855451	RDOYHJYPULHXMH-IMCNIFABSA-N	476.617	2.998	30	1	JFEF	
O=C[C@H](CC(=O)O)NC(=O)CCCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1	3928062	ILTITSUJYFGSGN-IBGZPJMESA-N	477.521	2.822	30	1	JFEF	
C/C(=N\O)C(=O)N1CCN(c2nc(Nc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1	3942516	OYOSXTKSOATNNB-MZJWZYIUSA-N	471.949	2.737	30	1	JFEF	in-vitro
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCC#N)c(OC)c1OC	4041847	AHMMSNHAHKDQDC-PZJWPPBQSA-N	452.511	2.900	30	1	JFEF	
C=CC1=C2C=C(C3CC3)N(CCN3CCOCC3)C=C2C(=O)[C@@](C)(OC(=O)c2ccco2)C1=O	13817921	QHVHBQARJONILC-SANMLTNESA-N	464.518	2.655	30	1	JFEF	
CO[C@H]1C[C@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccccc2)[C@@H](C)O1	17187702	UPVTZWFGRUWONI-MAAHGYRXSA-N	451.453	2.676	30	1	JFEF	
CS(=O)(=O)/N=C(\O)CCC/C=C/C[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@H](O)COc1ccccc1	34080553	UQZVCDCIMBLVNR-IUBJLPKMSA-N	465.568	2.581	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95702743	JHGJIBMKUOTULO-CNNODRBYSA-N	458.603	2.751	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1	95708792	JOAAKWMYQICDLI-UMEGOILYSA-N	496.629	2.989	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1ccncc1)O2	95716631	LSCYCCPXYPDMSB-DCLXLUIPSA-N	478.593	2.549	30	1	JFEF	
C=CCn1cc(C2=C(c3nn(CCCN4CCOCC4)c4ncccc34)C(=O)NC2=O)c2ccccc21	103233903	LROOHXOHTARELI-UHFFFAOYSA-N	496.571	2.862	30	1	JFEF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(C(F)(F)F)c(C#N)cc4[nH]3)cc2)CC1	586956880	YHUIQVCQCRJSSU-UHFFFAOYSA-N	477.468	2.973	30	1	JFEF	
COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN3CCOCC3)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2	1911583275	STHOLGYECSJQSF-PACMUOCQSA-N	499.567	2.544	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCC1=CCNC(N)=C1)C3	2356838685	MCCITKMZIALTKW-KYTVRQNUSA-N	482.533	2.700	30	1	JFEF	
O=C1C(Br)=CC2(C=C1Br)CCNC1=C2C(=O)c2cccnc2C1=O	1856491	KEODCUBSPDJSPN-UHFFFAOYSA-N	450.086	2.835	30	1	JFEF	
Cc1nn(C)c2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)ccc12	95556162	DKJNJGMFODPLQX-ZPMCFJSWSA-N	462.598	2.898	30	1	JFEF	
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(F)c2c(=O)n1-c1cc(F)cc(F)c1	209546845	YTPMIHHBQWNYIV-VIFPVBQESA-N	452.400	2.802	30	1	JFEF	
Nc1nc(O)c2nc(CNc3ccc(C(=O)NCCCCCCCCCC(=O)NO)cc3)cnc2n1	299866504	VZGFXWYGLYUNLV-UHFFFAOYSA-N	496.572	2.676	30	1	JFEF	
Cc1cc(COc2ccc(CCN3[C@H](C(=O)NO)CCS3(=O)=O)cc2)c2ccccc2n1	28569532	OZLFXWYCUHTSQI-QFIPXVFZSA-N	455.536	2.574	30	1	JFEF	
C/N=C(\S)N(C)CCNc1c2ccccc2nc2c(C(=O)NCCOC(C)=O)cccc12	35851255	YAWYCJOHRSGFNR-UHFFFAOYSA-N	453.568	2.940	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2	95709029	GLLAPJCJHMCGHM-DCLXLUIPSA-N	478.593	2.549	30	1	JFEF	
COCC#Cc1ccc(CC[C@H]2O[C@H]3CC[C@H](CO)O[C@H]3C[C@@H]2n2cc(C3(O)CCCC3)nn2)cc1	95793581	UDQCXMXCCGEFEA-NRWDCXGPSA-N	495.620	2.909	30	1	JFEF	
CC(=O)O[C@@]12[C@H](OC(=O)C=C(C)C)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C	138154987	HANHFLHKGWUFQU-CSCLOYBCSA-N	472.578	2.903	30	1	JFEF	
Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)CC[C@@H]4[C@H](C)NC(=O)[C@H](C#N)[C@H]4C)CC3)n2)cc1	618014990	HIQQVCVRDQNJKN-YOWRRBNZSA-N	478.597	2.941	30	1	JFEF	
N#Cc1cc(N=c2nc(-n3ccc(C(F)(F)F)n3)[nH]c(=N[C@@H]3CCC(F)(F)C3)[nH]2)ccn1	1857774540	LUJOXCPZQNCMMB-LLVKDONJSA-N	451.363	2.530	30	1	JFEF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4O[C@@H]4C(C)(C)[C@H](O)CC[C@]3(C)[C@H](O)[C@H]2[C@@H]1OC(=O)C=Cc1ccccc1	2356402885	UDXSXHYSRRZEGW-UOOIMBJZSA-N	498.616	2.903	30	1	JFEF	
C=C[C@]1(C)CC[C@]23OC[C@@H]4C[C@H](OC(C)=O)[C@@](C)(COC(=O)C(C)C)C(=C42)C(=O)C(O)=C3[C@@H]1O	2356545435	SMMDNXPJHYVVLM-CSDJPHOCSA-N	474.550	2.951	30	1	JFEF	
CC(=O)[C@H](C)C[C@H](OC=O)[C@H](C)C1=C[C@H](O)[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	2356734781	UMJONRKNIGJNHH-BVRWHGSVSA-N	486.605	2.776	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCN(O)CC3)c(Cl)c2)c1C#Cc1ccc(N)nc1	167346428	XRBAVPJDXZRIKU-UHFFFAOYSA-N	462.941	2.883	30	1	JFEF	
COc1cc(OC)cc(N(CC#CC2(O)CNC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204167692	JWSLDBSDJDFRSK-UHFFFAOYSA-N	470.533	2.523	30	1	JFEF	
CO[C@H](C)COC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1	222100435	CDQHKCCFKUGSMZ-OAHLLOKOSA-N	458.494	2.741	30	1	JFEF	
C=C1[C@H]2[C@H](O)[C@@H]3C[C@@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)CC[C@H]1O)C3(C)C	257458108	JTBBGPIYDSKLLQ-HIJBPMRDSA-N	478.582	2.852	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	2356465047	YTQVCBMLJUWKIU-QHKUEKRWSA-N	474.598	2.729	30	1	JFEF	
CC1(C)OC(=O)C[C@H](O)[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312	2356491736	PVTKYBGIYDEZSX-QTSHSZRRSA-N	474.550	2.911	30	1	JFEF	
CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312	2356550875	MGQUMSFBIYXTTE-YAMPAAOASA-N	460.567	2.977	30	1	JFEF	
C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)C)O[C@@H]2C2CC2)N(Cc2ccco2)C1=O	203459656	DSPHMACDZOXCNX-UCOZKWQYSA-N	468.550	2.644	30	3	JFEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN	13541197	BCPAIJNLXQFVAR-VABKMULXSA-N	490.645	2.671	30	1	JFEF	
O=C(NCCc1ccc(Br)cc1)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O	13779392	NJDKTECRJPWYTH-IBGZPJMESA-N	483.274	2.782	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95735347	YPWSXDREONXLFW-BPYKYCOYSA-N	492.682	2.965	30	1	JFEF	
CC(C)C[C@@H]1NC(=O)O[C@@H](Cc2ccccc2)CCC=CCNC(=O)CC[C@@H](C=O)NC1=O	1857628584	WDGQZWBZYAYJRZ-BDTNDASRSA-N	457.571	2.669	30	1	JFEF	
C=C(C)C1=C(C(=O)N(C)C)C(=O)C(=NC2=C(N[C@H](CC)c3cc(C(C)C)co3)N[S@](=O)N2)C=C1	2356422357	MGXBSVIGOHBEJN-WGLOFEKDSA-N	485.610	2.883	30	1	JFEF	
CC(=O)O[C@@H]1C=C[C@H](C)[C@H](C(C)=CC=C[C@H](C)C[C@@H]2O[C@@H]2[C@H](C)O)OC(=O)C[C@H](O)CC[C@@]1(C)O	2356443438	MAXXBZKHXTUIQE-YBALSSCNSA-N	494.625	2.995	30	1	JFEF	
CCCCCCCC(=O)[C@H](C)C(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)N[C@H](C(N)=O)C(C)C	2356791002	GGZUECGBBYWIIP-ZEYPLWLESA-N	475.630	2.914	30	1	JFEF	
CNC(=N)NC[C@@]12C#CC[C@H](Cc3ccc(O)c(OC)c3)[C@H](OC(C)=O)C[C@@H](O)[C@@H](CC[C@H]1C)C2	2356372808	MVDKKZRYGGUDMO-KHKOKMDRSA-N	485.625	2.816	30	1	JFEF	
C[C@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356560302	UZLXIIADBIXQHY-LCBVMYBJSA-N	486.605	2.563	30	1	JFEF	
CCc1ccc2cc(S(=O)(=O)N[C@H](CCCN=C(N)N)C(=O)N3CCC(CC)CC3)ccc2c1	27900015	NSBXJKSZPMUZRB-HSZRJFAPSA-N	487.670	2.751	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C	95709525	WRJDHBFDXBLPSV-IXFSTUDKSA-N	460.571	2.556	30	1	JFEF	
C=CCN(Cc1ccccc1)C(=O)[C@H]1N(Cc2ccc(OC)cc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@H]3C=C[C@]12O3	100264530	BQHVFGDSMGQLNG-RIFZOBPSSA-N	488.540	2.645	30	1	JFEF	
Cc1ccccc1S(=O)(=O)Nc1cc(C#Cc2c(C)ncnc2N2CCOCC2)cnc1C	169697483	LQSJXTPQELAORW-UHFFFAOYSA-N	463.563	2.834	30	1	JFEF	
N#CC[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccccc1	653804997	LUOWPWHXLORYBF-ZADFBDHZSA-N	458.562	2.742	30	1	JFEF	
O=[N+]([O-])c1ccc(/C=N/c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1	1911579454	DDKIKEOYNLAPHY-KOEQRZSOSA-N	490.524	2.947	30	1	JFEF	
CNC(=N)NC[C@@]12C#CC[C@H](Cc3ccc(O)c(OC)c3)[C@H](OC(C)=O)C[C@@H](O)[C@@H](CC[C@@H]1C)C2	2356372811	MVDKKZRYGGUDMO-WJNHCHTOSA-N	485.625	2.816	30	1	JFEF	
C=C(C[C@H](C)CC)O[C@@H]1OC=C(CO)[C@@H]2C[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@](O)(CO)[C@H]12	2356434080	DDSHTOMOYNUVQR-GINAMJGHSA-N	474.550	2.876	30	1	JFEF	
C=C1[C@@H](O)[C@@H]2[C@H]3[C@@H](O)C[C@@H](C)CC(C)=C[C@H]3[C@@H](O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356645925	JVLHNUNFFFDFDT-TWPHFFIGSA-N	451.607	2.857	30	1	JFEF	
COc1ccc([C@@H](OC)c2nc(/N=C3\NC(=O)N(C)C3=O)n(C)c2Cc2ccc(O)cc2)cc1	14611950	PABXUQIPXCKPNO-HXUWFJFHSA-N	463.494	2.673	30	1	JFEF	biogenic
CC(C)CC#Cc1ccc([C@H]2[C@H]3CN(C(=O)c4ccc5c(c4)OCO5)CC(=O)N3[C@H]2CO)cc1	95664913	HOROQZCWPGBNAR-UFPGJGBJSA-N	460.530	2.624	30	1	JFEF	
C[C@]12CC(=O)[C@@H]3[C@H](CCC4=CC(=O)C(C5OCCO5)=C[C@@]43C)[C@H]1CC[C@@]21OCO[C@@]12COCO2	253644960	JEGCPDDRRGXOFD-HLRWXVDUSA-N	472.534	2.660	30	1	JFEF	
Cc1cc(OCc2nnc(S(=O)(=O)[C@@H]3C=CCCC3)n2-c2cccnc2)ccc1C#CCO	621478137	CSEUXRUUGMJIPG-JOCHJYFZSA-N	464.547	2.776	30	1	JFEF	
C[C@H]1C[C@@H](C#N)N(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1	653848337	XQOJXDHYAGCYIB-NWVWQQAFSA-N	495.574	2.676	30	1	JFEF	
C[C@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]12C	2356624464	DBPVCDGZGLHSOK-KZVMDCQGSA-N	484.589	2.771	30	1	JFEF	
CCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO	26566770	DDRIRFSIULAOBN-LEWJYISDSA-N	452.511	2.796	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95703101	NEMQSWXUYXTHDP-HOIFWPIMSA-N	450.539	2.709	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1O	101504968	HTWLTBYTGNWREP-RTXURZAGSA-N	478.545	2.886	30	1	JFEF	
C[C@@H]1OC(=O)c2c(O)cc(OCCNc3ccccn3)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	169331612	OUTAOFSQGMSHNJ-FZYWMVRTSA-N	482.533	2.724	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)C(C)=C[C@]23O[C@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](OC(C)=O)[C@H]2[C@@H]1C2(C)C	2356523277	LXAAZEDGZDPXIG-JRFHTCKMSA-N	490.593	2.503	30	1	JFEF	
Cc1ccc(S(=O)(=O)/N=C(\O)OCCC[C@@H](C)NC[C@@H](O)c2ccc(O)c(O)c2)cc1	27711811	VDIFKRZJVCTOQV-FOIQADDNSA-N	452.529	2.517	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356514847	OILCCDVXJXTPHF-QWAZRYCDSA-N	488.621	2.978	30	1	JFEF	
C=C(C)[C@H](NC1=C(N=C2C=CC=C(C(=O)N3CCC[C@@H](O)C3)C2=O)NSN1)c1ccc(C)s1	2356704693	DMWWMAWLRXGZPA-BEFAXECRSA-N	485.635	2.636	30	1	JFEF	
C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3ccc(o3)[C@@H]1OC(C)=O)OC2=O	2356799859	UYLCSWKHHKYYGQ-MXMLSTEFSA-N	474.462	2.637	30	1	JFEF	
CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356827222	HOKLHGBWGGULSG-BEQPZISUSA-N	486.657	2.522	30	1	JFEF	
CC(CCC1=CCNC(N)=C1)=C(CO)C[C@]12O[C@]1(C(=O)OC1CCCC1)C(=O)c1ccccc1C2=O	2356847263	OVIYQDOBMREJJU-IZLXSDGUSA-N	492.572	2.868	30	1	JFEF	
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(CCCCCC(N)=O)C2CCCCC2)c1	27204414	LKQKSABBYXXIAA-UHFFFAOYSA-N	461.607	2.790	30	1	JFEF	
CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)[C@@H](C)S)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	34803233	LCNWKJSQAZGQOZ-IDZYALCFSA-N	472.607	2.822	30	1	JFEF	
O=C1Nc2ccc(S(=O)(=O)NCc3ccccc3)cc2/C1=N/Nc1ccc(C(=O)O)cc1	40980226	UHUQVKYMAAMVNN-UHFFFAOYSA-N	450.476	2.632	30	1	JFEF	
Cc1cc(=O)c2c(O)c(/C=N/CC/N=C/c3c(O)cc4oc(C)cc(=O)c4c3O)c(O)cc2o1	49072476	BMCOAKZTSIJYSU-ZZULHHKVSA-N	464.430	2.877	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95700153	SBDLUZBQAYPVPX-DXIQSLLYSA-N	479.643	2.513	30	1	JFEF	
CO[C@H]1/C=C/CC/C=C\C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O	169356803	LQVKRWFHOOILCY-CFFJSTOHSA-N	487.593	2.967	30	1	JFEF	
Nc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)nc(=O)n1Cc1ccccc1	587891172	RBCAALWXUXRSNW-UHFFFAOYSA-N	457.317	2.597	30	1	JFEF	
C[C@H]1C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@]1(C)O	2356464796	TZGRZUNWHGVRMU-DKOJXOKXSA-N	488.621	2.546	30	1	JFEF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H](OC(C)=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@H]1[C@H]3OC(=O)CC	103098268	NMYHWWBNJBMMEH-YPNYEIRWSA-N	460.523	2.570	30	1	JFEF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@@H]1C(=O)OCC(=O)NC1(C#N)CCCCC1	103341324	NMIYSBWVGLFCKN-BWHWTHMTSA-N	461.515	2.606	30	1	JFEF	
CC(C)(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1	653779746	ZWNFXBJAGVYQIA-UNMCSNQZSA-N	482.606	2.688	30	1	JFEF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@+]([O-])(CCc4ccc(O)cc4)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5	1857576939	YYDSRBZTIAPIOR-SCNCDTAUSA-N	464.518	2.614	30	1	JFEF	
C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@H](C)CC)CC[C@H]1C	2356685729	CDUXJTBXTOQGFF-XMISCMNKSA-N	464.599	2.715	30	1	JFEF	
CC[C@H](C)[C@@H](NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)C(=O)OC	2356763389	GOJWCCCYORPUGI-ZALCJXJXSA-N	471.506	2.746	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CNCC[C@H]3C(=O)NO)cc2)c2ccccc2n1	28374327	YCBSBKZAEBKTSY-PGRDOPGGSA-N	469.563	2.627	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95712158	DWRMQAPFHVFCQV-NMMYMHLASA-N	499.633	2.630	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccncc1	95725830	GBSPMNJQHJTANM-UMEGOILYSA-N	483.634	2.744	30	1	JFEF	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1	95874114	MQIXLZJMWPJVMP-BFLUCZKCSA-N	468.619	2.606	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12ON3CCC[C@@H]3[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]12C	58608949	ZWMXEGCFWQZPPL-HJIALXSZSA-N	469.578	2.772	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@@H]1CN(C)C	95713830	IUPPFUCIUQRVQC-PMAPCBKXSA-N	460.571	2.556	30	1	JFEF	
C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1	223566162	BAVHIXAGHWHFIZ-LIRRHRJNSA-N	469.370	2.900	30	1	JFEF	
CC1=CC(=O)[C@@H]2CC(=O)[C@@H]3[C@](C)([C@H](O)C(=O)[C@]4(C)CC(=C5C[C@H](C)C[C@H](O)CN5)C(=O)C[C@]34C)[C@H]2C1	2356788080	BWCIQIZEMRYCND-IWBBGXTDSA-N	497.632	2.687	30	1	JFEF	
C=C[C@@H]1C[C@@H]2C[C@H]3[C@H]([C@@H](O)C[C@H]4C=CC(O)=C5C(=O)N[C@H](CCCNC(=O)C=CC[C@H]43)C5=O)[C@H]2[C@H]1C	2356794726	ICLGALWBPOJAMZ-NDHRLVQYSA-N	494.632	2.986	30	1	JFEF	
Nc1cc(N/N=C2\C(=O)C=CC(/N=N/c3cc(S(=O)(=O)O)ccc3O)=C2O)ccc1[N+](=O)[O-]	38605469	NSXLALBMEZUYES-CDFBMQFCSA-N	474.411	2.590	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(F)c2)Oc2ncc(C#CC(C)(C)O)cc2C1=O	95735055	HVXCQDGXUZNQFT-YDIMBITNSA-N	483.584	2.695	30	1	JFEF	
CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4C)C[C@H]23)cc1	95796904	YGJZTJCUYCBWQH-RQTOMXEWSA-N	452.576	2.506	30	1	JFEF	
C=C(C)[C@]12C[C@]3(O[C@H]1CC(=O)O2)[C@@]1(C)C(=O)O[C@@]2(C)O[C@@]34C(=O)O[C@@H](c3ccoc3)[C@]4(C)C=C[C@@H]12	238768293	JTGCGVXDBJNABX-WPMPNHHSSA-N	482.485	2.908	30	1	JFEF	
COc1ccc2c(c1)/C(=N\OC[C@H]1CO1)c1c-2c(N2CCN(C[C@H]3CO3)CC2)nc2ccccc12	473125663	RNVKVBSOGCRCSI-BXWKESBHSA-N	472.545	2.912	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@@H](OC(=O)[C@]4(C)O[C@H]4C)[C@@H]12)[C@@H](OC(=O)/C(C)=C\C)[C@H]1O[C@@]31C	523041828	TWIYPAHWGBDIKN-MYQNQNEKSA-N	458.507	2.559	30	1	JFEF	biogenic
COc1cc(OC)cc(C(=O)N[C@@H](N/C(=N/C#N)Nc2cccnc2OC)C(C)(Cl)Cl)c1	40950046	WMOGCVKVEBMEHK-SFHVURJKSA-N	481.340	2.896	30	1	JFEF	
N#Cc1ccc2c(c1)CN(C1CCN(C(=O)C3(F)CCN(Cc4ccnc(N)c4)CC3)CC1)CC2	68200726	WAEWFNQGFKVNEU-UHFFFAOYSA-N	476.600	2.889	30	1	JFEF	
C[C@@](O)([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C	118937033	XSDOAUFXJBFVLE-YVELEKAVSA-N	486.605	2.707	30	1	JFEF	endogenous,in-man
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	119311499	IBJZGHYOMSKIJB-IBXPYDNGSA-N	486.605	2.514	30	1	JFEF	in-man
CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C#N)c(C#N)cc3[nH]2)C(C)C)cc1	586933469	SLMGVINPOPZSGD-OAQYLSRUSA-N	450.524	2.618	30	1	JFEF	
CCn1c(N=CN(C)C)c([C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)nc1=O	587759947	MZIUFPZMIFSZSZ-MGPLVRAMSA-N	452.328	2.715	30	1	JFEF	
CC1(C)OB(c2cccc(N3CCOCC3)c2[C@H]2NCCc3nc4ccccn4c32)OC1(C)C	962987466	WPABDOIFIZSHQX-HSZRJFAPSA-N	460.387	2.705	30	1	JFEF	
CC(C)=CCCC(C)=CCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	1857622896	WJEJAUNPLGBEGH-CQOUTREOSA-N	488.625	2.984	30	1	JFEF	
CCOC(=O)CCCNC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	2356440073	MKICBVRSWZVTPN-XMMPIXPASA-N	457.479	2.502	30	1	JFEF	
COc1ccc(C=C2Oc3cc(OCC(=O)N4CCC[C@@H]4C(=O)O)ccc3C2=O)c(OC)c1	2356737379	OOCLJYAMEFPTPK-GOSISDBHSA-N	453.447	2.774	30	1	JFEF	
C[C@H]1O[C@]1(C)C(=O)O[C@H]1c2cc3ccc(=O)oc3cc2OC(C)(C)[C@@H]1OC(=O)[C@@]1(C)O[C@@H]1C	15043609	XVGNCXGTKQLGAI-UGIOEAJBSA-N	458.463	2.815	30	1	JFEF	
Cn1cncc1CN1C[C@H](N(Cc2cccnc2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	28815053	LZTNOABSCLWKFL-HSZRJFAPSA-N	499.600	2.904	30	1	JFEF	
CN[C@H](CCO)Oc1c2cc(cc1OC)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	85626639	HBZIVGGOYXZWRG-RLWLMLJZSA-N	497.588	2.509	30	1	JFEF	biogenic,in-vitro
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccccn1	95700453	KEFPQPAHFPIWDP-ISJBWFOZSA-N	498.583	2.869	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC1CC1)O2	95728797	QINRKYVOKOFJKB-PWHSHALESA-N	455.599	2.958	30	1	JFEF	
C=C(NNC(N)=S)[C@@H]1C(=O)OC(C)=C[C@]12c1ccccc1CCN2[C@H](C#N)c1ccccc1	963198754	AJXNHFJGTXURTB-RQTOMXEWSA-N	459.575	2.933	30	1	JFEF	
C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@H]4C5=CC(=O)[C@@H]6[C@@H](C)OC(=O)[C@]56CC[C@@H]43)C2)C[C@H](O)[C@@H]1O	1857606480	DVFBTGFUSFIWTK-NHOVSGIBSA-N	474.594	2.912	30	1	JFEF	
C=C1[C@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(CCC(=O)OC)[C@H](C(C)(C)O)CC[C@]12C	2356415397	JRXXIWDNTKRQEY-UBZFOQCRSA-N	492.609	2.778	30	1	JFEF	
O=C(c1ccncc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccn3)cc1)[C@@H]2CO	95874063	AYDDHWHJBISHKO-KWXIBIRDSA-N	452.558	2.941	30	1	JFEF	
C[C@H]1CCCCN1CC#CCNC(=O)c1ccccc1C(=O)NCC#CCN1CCCC[C@@H]1C	98083132	QZZIXPIFHAAJHA-ZEQRLZLVSA-N	462.638	2.902	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@]3(C[C@]5(O)[C@H]67)[C@@H]1O	101504970	HTWLTBYTGNWREP-FEUJDEDZSA-N	478.545	2.886	30	1	JFEF	
CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@H]1C(=O)OCC(=O)NC1(C#N)CCCCC1	103341328	NMIYSBWVGLFCKN-QGBVPWCLSA-N	461.515	2.606	30	1	JFEF	
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@@H]3[C@H](C[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]542)OC(=O)C=C[C@]13C	2356332716	JDBBJFOPZDNBDA-QYHRTKMZSA-N	470.518	2.895	30	1	JFEF	
C=C1C(=O)[C@@]23CC[C@H]4[C@](C)(CC[C@@H](OC(C)=O)[C@@]4(C)CO[C@@H]4CCC(=O)N4)[C@@H]2[C@@H](O)C[C@H]1C3	2356640242	UDIMVRVKHIXRQH-OCOKNRCZSA-N	459.583	2.900	30	1	JFEF	
O=C1c2ccccc2C(=O)N1Cc1ccc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1	72111370	RVPQHEJVBUROLT-YDZHTSKRSA-N	464.459	2.703	30	1	JFEF	
N#Cc1c2c(c(-c3cccs3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@@H]3O)c1=S)CCc1ccccc1-2	105530708	SIMXXVPFGGJRMS-WWFBMYBLSA-N	482.583	2.556	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@H]2O[C@]23[C@@]1(C)CC[C@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@H]2C(C)(C)C(=O)CC[C@@]21C	169303855	CDTMPWYDQKWYFT-SIHMJSGQSA-N	476.566	2.992	30	1	JFEF	
CN(Cc1nc(C2CCN(Cc3ccc(F)cc3Cl)CC2)no1)c1ncc(C(=O)NO)cn1	1857614856	IXZRBRPFBHBNBO-UHFFFAOYSA-N	475.912	2.787	30	1	JFEF	
C=C1C[C@H](O)[C@H](O)C(C)=CC[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@H]12	2356490762	VFJIIFXMPRKDFM-KGWGJSIPSA-N	492.565	2.870	30	1	JFEF	
C=C1CC[C@H](O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@](C)(O)[C@]2(C)C=CC1=CC(=O)OC1	2356531161	QOZMHBZFSYXICY-SQMLDURXSA-N	476.566	2.630	30	1	JFEF	
C=C1[C@H](O)[C@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@H](O)CC[C@](C)(OC(=O)CCC)[C@H]2O1	2356721011	QMGXMNOTQRBWAE-ZEIAOCHTSA-N	482.614	2.519	30	1	JFEF	
Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(O)c1/C=N/CCN1CCN(C(=O)c2cccc(F)c2)CC1	8828689	ABSYHMYHDSIENT-WGOQTCKBSA-N	480.500	2.811	30	1	JFEF	
C=CCn1c(NCCOC)nc2c(c1=O)C(C)(C)Cc1cc(C(=O)NCc3c[nH]cn3)ccc1-2	95603265	IVAKAESNVNJCLY-UHFFFAOYSA-N	462.554	2.641	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CCN(C)C)cc3)[C@@H]2C1	95877121	OWCQDSOVMCWDRH-ZWEKWIFMSA-N	481.662	2.522	30	1	JFEF	
CC(C)(C)OC[C@@H](Cn1ccnc1[N+](=O)[O-])OC(=O)c1ccc(NC=C2C(=O)C=CC2=O)cc1	101634551	QEVLNRMSPRSJQH-QGZVFWFLSA-N	468.466	2.836	30	1	JFEF	
Cc1cc(N2CCN(CCO)CC2)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887234	GQLQFOLTRGXKOL-UHFFFAOYSA-N	461.393	2.522	30	1	JFEF	
CN(C)S(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1	13813428	IJUOKQKEBKCTSC-JOCHJYFZSA-N	450.568	2.521	30	1	JFEF	
C[C@@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCCN=C(N)N)C[C@@]1(c1cccc(O)c1)C2	27107841	ZZQYXVBHUCVXMF-PFPNGXIJSA-N	477.653	2.915	30	1	JFEF	
COc1ccc([C@H](O)CNC2=CC(=O)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3C2=O)cc1	101664852	CMYXFRWDVSVIGM-JOCHJYFZSA-N	466.515	2.628	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1	255197461	AYIFDTLEURDAHR-OLBBUUFDSA-N	486.605	2.610	30	1	JFEF	
CC1(C)O[C@H]2O[C@@H]3COB(c4cccc(/N=C/c5ccc(Br)cc5O)c4)O[C@@H]3[C@H]2O1	653888009	KCVSGVHOFCKEFE-NLAXMACZSA-N	474.116	2.892	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@@H]31)O[C@@H]2CCCNC(=N)N	2356290946	GHPTZIDJINQBFX-MWEDFRQSSA-N	485.537	2.558	30	1	JFEF	
CCCCCCCCC[C@@H](CC(=O)NCCN)N1CC(=O)N(O)[C@H](Cc2ccccc2)C1=O	2356794917	IFIIOFGCEDKQMP-FCHUYYIVSA-N	460.619	2.632	30	1	JFEF	
C#CN1CC[C@H](C(=O)NO)[C@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1	28377984	VACPECYZKUSTIV-RDPSFJRHSA-N	493.585	2.930	30	1	JFEF	
C=CCNc1c(N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cncc3Cl)cc2)C(=O)O)c(=O)c1=O	147730487	FGIUCVGEURZUIM-HNNXBMFYSA-N	489.315	2.942	30	1	JFEF	
CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1CNC(=O)[C@@H]1CC1(F)F	219542764	WAKUPTNNBJANLJ-ZUEPYMLJSA-N	472.467	2.614	30	1	JFEF	
O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C#Cc3cccnc3)ccc1-2	219818944	SMVBQWKSCVWAAQ-OAQYLSRUSA-N	464.481	2.875	30	1	JFEF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)CCCCN	28011202	BCPAIJNLXQFVAR-YTFSRNRJSA-N	490.645	2.671	30	1	JFEF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198974	VTVXEOKEYDNYFH-UUWJFWACSA-N	459.543	2.542	30	1	JFEF	
CCON1CCN/C1=N\c1ccc(NC(=O)c2ccc(/N=C3\NCCN3OCC)cc2)cc1	95584945	PTQOASDIUUDLHP-UHFFFAOYSA-N	451.531	2.627	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95712632	KTEWFLPIJRQSKB-YOSAUDMPSA-N	499.633	2.630	30	1	JFEF	
N#C[C@@H]1CN(C(=O)OC(CF)CF)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	220677359	PQJPCOXDIAOTQF-PXAZEXFGSA-N	450.421	2.695	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)/C(C)=C\C)[C@@H]1[C@H]2OC(=O)C[C@](C)(O)CC	238757017	BQWLRUGJJOOTDC-SWYBWHJSSA-N	474.550	2.836	30	1	JFEF	
CC(=O)O[C@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H](O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@]23O[C@@H]13	2356456608	KWAUEUQHUYWWTO-YZWUNJEVSA-N	458.551	2.771	30	1	JFEF	
C=C(C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12)[C@@H](CO)OC(=O)C(C)=CC	2356551193	UNBDGQMFPPUTCP-KSGYGYLPSA-N	460.523	2.710	30	1	JFEF	
C[C@H](S)C(=O)NCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	27990114	JMSJKAZJFPCPAD-OYHNWAKOSA-N	459.015	2.502	30	1	JFEF	
CC(C)SC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@@H]5OC[C@@H]2N53)N4C)C1=O	43100621	XALNAOCJVSHOCV-TUHOXISRSA-N	478.636	2.516	30	1	JFEF	
CCCCCCCCCCCCN[C@H](CCC(=O)N[C@H](CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O	66123447	HQDXDMGSWLFKSN-XUVXKRRUSA-N	487.638	2.882	30	1	JFEF	
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(C(=O)N3CCN(CCO)CC3)cc2)c1	82061727	OAFXCQLEGZPMBF-VWLOTQADSA-N	462.594	2.873	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95712641	KTEWFLPIJRQSKB-MZLICYQSSA-N	499.633	2.630	30	1	JFEF	
N#Cc1nc(C(=O)NCC2(C(=O)O)CCS(=O)(=O)CC2)c(O)c2ccc(Oc3ccccc3)cc12	1772622877	GIZXRMWLDSGMSU-UHFFFAOYSA-N	495.513	2.614	30	1	JFEF	
C#CCNC(=O)C[C@@H]1c2[nH]c(=NCc3ccccc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356742508	AXZZKOLTTKBFSD-BPSUIPMCSA-N	467.635	2.732	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2ncc(C#Cc3ccccn3)cc2C1=O	95728551	RGECYGPGWWJCEO-SWYRRKHMSA-N	485.588	2.624	30	1	JFEF	
C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3[C@](C)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)CCC[C@@]23C)O1	140650227	RWOAZASDEROKIH-VPTOQSDSSA-N	468.631	2.539	30	1	JFEF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4[C@H](OC(C)=O)CO[C@H]4O3)[C@H]1CCC[C@]21CO1	238735075	JKYDSTHATCHEOA-MQAPNOSOSA-N	494.581	2.776	30	1	JFEF	
COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@@]3(CC(=O)c4cc(C)cc(N)c4O3)C2=O)CC1=O	587407950	FYKYOBKJKAPVEH-ADFOHFHVSA-N	479.485	2.992	30	1	JFEF	
Cc1c([C@@H](O)CN2CCc3nc(-n4ncc5c(C#N)cccc54)ncc3C2)ccc2c1COC2=O	1857548609	VMPKTXAZPLMKEZ-DEOSSOPVSA-N	466.501	2.758	30	1	JFEF	
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)NC(=N)C(C)(C)[S@@]3(=O)=NCC[C@@H]23)n1	1857613699	LSCQPPWZVQBXPX-MTWDGSDZSA-N	469.546	2.863	30	1	JFEF	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)cc3)c(F)c2)C(=O)O1	1857653361	PSORBNBGESFMQN-XYGFXTTESA-N	453.518	2.535	30	1	JFEF	
CC(=O)[C@@H](C)C[C@@H](OC=O)[C@H](C)C1=C[C@H](O)[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	2356734782	UMJONRKNIGJNHH-FLRKQSRCSA-N	486.605	2.776	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC[C@@H](O)c3cccc(O)c3)C(=O)[C@]12C	2356762723	PHHNXDFRROEQDY-WGDIFIGCSA-N	479.485	2.597	30	1	JFEF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4noc(-c5ccc(C#N)cc5)n4)c3)nc2n(CCC)c1=O	28564397	AUMGXDRTMXHQMJ-UHFFFAOYSA-N	485.508	2.540	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@@H](C)CC	82165268	BSPWDGKVOQRRBJ-APTRMMRNSA-N	484.641	2.896	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2	95714133	KGVUWEXAXXKJAO-MZLICYQSSA-N	499.633	2.774	30	1	JFEF	
N#Cc1ccc2ncc(C#N)c(CCC34CCC(NCc5ccc6c(n5)NC(=O)CO6)(CC3)CO4)c2n1	149260155	JIQBBLTUYJYCFO-UHFFFAOYSA-N	495.543	2.903	30	1	JFEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)c2cccnc21	587764740	BCSCCNCNJPIEBG-RCRBYDPDSA-N	486.341	2.920	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C(=O)[C@H](C)CCC[C@](C)(O)[C@@H]2OC(=O)C(C)C	1772577419	BJQNXQGBVGOSIN-RZYAMMCRSA-N	450.528	2.670	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=CC(=O)[C@H](C)[C@@H]3C2)[C@H](OC(C)=O)[C@@H]1O	2356385412	MFXOXMMWHYLYQN-MYXDNHOVSA-N	466.571	2.948	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C(=O)[C@H](C)CCC[C@](C)(O)[C@@H]2OC(=O)C(C)C	2356430011	BJQNXQGBVGOSIN-YOKXHNRPSA-N	450.528	2.670	30	1	JFEF	
C#CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)Cc1ccc2[nH]c(C)cc(=O)c2c1	26656123	HFHWVFIKPXXBIZ-QHCPKHFHSA-N	489.528	2.520	30	1	JFEF	
C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](O)[C@H]1C[C@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C	33830514	JTBBGPIYDSKLLQ-YIMJELCNSA-N	478.582	2.852	30	1	JFEF	biogenic,in-vitro
CCOP(=O)(OCC)[C@@H](C#N)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O	169721452	MNXLGICXEDNGTC-HBMCJLEFSA-N	479.514	2.992	30	1	JFEF	
CCCCNCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O	220160962	YIBXHWKCBQQMKD-NRFANRHFSA-N	472.545	2.821	30	1	JFEF	
C[C@]12C[C@]34C[C@H]1C[C@H](O2)[C@H]3[C@](C)(CCC(=O)Nc1c(O)ccc(C(=O)O)c1O)/C(=N/O)C[C@@H]4NO	1857766432	CMOCZDPNXGVXCO-VPRDEUDPSA-N	489.525	2.676	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1C(C)C	82237008	VLJDOEQRXDIDSN-LEWJYISDSA-N	477.005	2.542	30	1	JFEF	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	255221434	JNTQSSGVHLUIBL-UBUXAIDUSA-N	464.643	2.883	30	1	JFEF	
Nc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ccc1OCCN1CCOCC1	587881349	VKIYFAGRPSBCPV-UHFFFAOYSA-N	462.377	2.997	30	1	JFEF	
CC(C)C(O)=CC(=O)[C@]1(C(=O)[C@]2(C)C[C@H](C(C)(C)O)OC2=O)C[C@@H]2[C@H](CC[C@]2(C)O)[C@](C)(O)C1	2356407179	RVUFPBKHGXMUHA-JTRRGTLESA-N	480.598	2.624	30	1	JFEF	
C=C(C)[C@@H](NC1=C(N=C2C=CC(Cl)=C(S(=O)(=O)N(C)C)C2=O)NSN1)c1ccc(C)o1	2356658122	GVNHMWVSQINBGD-OAHLLOKOSA-N	484.003	2.599	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95733379	FGDWBZCHFJENJN-WATLYSKOSA-N	492.620	2.947	30	1	JFEF	
COCCOc1cc2ncnc(/N=C3\C(=O)C(OC)=CC(=O)[C@H]3Sc3ccccn3)c2cc1OC	169719125	NAOPDUMTLSCJHY-SPXZMIHUSA-N	494.529	2.974	30	1	JFEF	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)CC[C@@H](C)[C@@]3(Cc4cc5c(O)nc(O)nc5nc4[C@@H]23)[C@@H](C)[C@@H]1O	587560467	BZXLQJADWWZNFS-NNPDTODRSA-N	497.592	2.995	30	1	JFEF	
C=C1CCC=C(C(=O)OC)[C@H](O[C@H](C)CC)[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1O	2356458963	VTHHRGFEWZEQAC-BSFDQTSGSA-N	462.539	2.956	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CCCC(C)=CC[C@H](OC(C)=O)[C@@](C)(O)[C@H]2O	2356581059	IQBWQYJKNHZZBD-VUSMWSEZSA-N	450.528	2.526	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@@]23[C@H]([C@H]2[C@@H](O)C[C@@H](C)CC(C)=C[C@H]2[C@H]3O)[C@H]1O	2356645922	JVLHNUNFFFDFDT-CPFLCYBRSA-N	451.607	2.857	30	1	JFEF	
CC(=O)Nc1ccc(C(=O)CSC2=NNC(=C3C=CC(=O)C=C3)N2C[C@@H]2CCCO2)cc1	104008619	BDRRDPRWSMRUKN-FQEVSTJZSA-N	452.536	2.823	30	3	JFEF	
COc1cc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCC#N)c([N+](=O)[O-])cc1OC	4041880	GTGINPQEQYRWCX-UNMCSNQZSA-N	467.482	2.800	30	1	JFEF	
C#CCN(Cc1ccc2nc(=S)[nH]c(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	27649641	PEMLNRSTGPXDDH-LJQANCHMSA-N	494.529	2.686	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3cccc(C#N)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95728420	WCHXJBHBWWINKY-BSRJHKFKSA-N	485.606	2.862	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccncc1)O2	95771858	OQUFFHAHRIXITE-ROKPMTFOSA-N	450.583	2.980	30	1	JFEF	
COc1ccc(/C(=N/NC(N)=S)c2cccc(/C(=N/NC(N)=S)c3ccc(OC)cc3)c2)cc1	145475125	HRGOYWXRFSGTBN-KKTFQPMKSA-N	492.630	2.875	30	1	JFEF	
CC1=C[C@@H]2[C@]3(O)[C@H](C)C[C@@]4(OC(=O)Cc5ccccc5)[C@H]([C@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C	169692892	JAMGGIDPOXFRAM-IOTGEMOTSA-N	466.574	2.753	30	1	JFEF	
N=C(N)N/N=C/c1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])nc1-c1ccc(Br)cc1	473160711	ZDGYRWBVIUEUNR-ODCIPOBUSA-N	473.247	2.935	30	1	JFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)CC(C)C)CC=C(C)C[C@@H](OC(=O)C(=CCO)CO)[C@H]12	2356512770	DEVZZDUZMNEGED-FQOCKNPQSA-N	462.539	2.551	30	1	JFEF	
COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@@H]4[C@](C)(C(=O)[C@]5(C)COC(=O)C5)C[C@H](O)[C@H]([C@@]2(C)C1=O)[C@]34C	2356616533	WUVUURQZYVDCHV-OUJPJIKYSA-N	488.577	2.609	30	1	JFEF	
C#CCN(Cc1ccc2nc(=S)[nH]c(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	27649646	PEMLNRSTGPXDDH-IBGZPJMESA-N	494.529	2.686	30	1	JFEF	
C#CCN1C[C@@H](NC(=O)c2ccc(Cn3c(C(C)(C)C)nc4ccccc43)cc2)[C@@H](C(=O)NO)C1	29038043	UVQRQVBDZDEEBU-RBBKRZOGSA-N	473.577	2.551	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2cc(C#Cc3ccncc3)ccc2S1(=O)=O	95715928	OCSJPRQHUODFIE-OHUGHZGNSA-N	483.634	2.592	30	1	JFEF	
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2ccc(F)cc2c(=O)n1-c1cc(F)cc(F)c1	209546888	GCPDASDQILCVJP-VIFPVBQESA-N	452.400	2.802	30	1	JFEF	
N#Cc1cccc(Nc2nccc(N3CCC(NS(=O)(=O)c4cccc(C#N)c4)CC3)n2)c1	230561434	CFQULAINMGZGLD-UHFFFAOYSA-N	459.535	2.911	30	1	JFEF	
CC1(C)O[C@@H]2CC(=O)OC[C@]23C1=C(O)C(=O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	238749217	SNGHLUWTFLYPMT-URPVOTAKSA-N	484.501	2.943	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OC[C@H](O)CN1CCOCC1	587879625	WZONBPBXOFAFOH-OAQYLSRUSA-N	477.388	2.776	30	1	JFEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCn4c(nnc4C(F)(F)F)C3)cc1)C2=O	1857579675	MABHSRSWSCMJOM-YBEGLDIGSA-N	483.406	2.668	30	1	JFEF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@H](C)[C@@H]1[C@H](O)C[C@]2(O)C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3C(=O)[C@@H](O)[C@]12C	2356410001	ZAOZDIJSQRFOIC-DPOZILSMSA-N	474.638	2.778	30	1	JFEF	
NC[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccccc1	27107541	LRNNKSYRIPNAHL-WVZIWNLSSA-N	465.485	2.536	30	1	JFEF	
COc1ccc(S(=O)(=O)[C@H](CCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC	29400968	KRFIIEPIJNLUBA-GOSISDBHSA-N	476.551	2.501	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95713630	DCIXMLKRQFLQTH-BPYKYCOYSA-N	492.620	2.946	30	1	JFEF	
C#CCN1CCN(C(=O)c2ccc(-c3ncnc(CC)c3C#Cc3ccc(N)nc3)cc2F)CC1	167414650	YSXQXPGHVPLVAX-UHFFFAOYSA-N	468.536	2.613	30	1	JFEF	
N#C[C@@H]1CN(C(=O)OCC(F)(F)F)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	205056068	JTPSHDKPTCOMSB-IAQYHMDHSA-N	454.384	2.950	30	1	JFEF	
Cc1c(-c2nn(CC(=O)O)cc2C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnn1C	587885459	JNRFEYALUDOXGW-UHFFFAOYSA-N	460.321	2.694	30	1	JFEF	
CC1(C)O[C@H](CC(=O)O)[C@]2(CO)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	2356321640	HFNBWQLGRFZSQW-MTSFYJTGSA-N	488.533	2.658	30	1	JFEF	
C=C1[C@H]2CC(=O)[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]3(C2)[C@@H]1OC(C)=O	2356347775	MRJPINAZVIKLHT-UABQOHPOSA-N	476.566	2.750	30	1	JFEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccc(F)cc4)CC3)nc21	40565639	CFUIMBNQFHKPPC-VFCFBJKWSA-N	485.491	2.566	30	1	JFEF	
CCCCCCCCCCS(=O)(=O)NCCCNCCCNCCCCNCCCN	43552601	RZWVLCPAKHBVGN-UHFFFAOYSA-N	463.777	2.725	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(F)cc1)O2	95708335	UMRAQKUNEBUMBT-JXQFQVJHSA-N	469.557	2.571	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2	95872036	QINRKYVOKOFJKB-SELNLUPBSA-N	455.599	2.958	30	1	JFEF	
O=C(Cc1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@H]2C1	95875633	BVEYOELXLRZLHX-GTNKKZTPSA-N	473.617	2.732	30	1	JFEF	
CO[C@@H]1CCN(C(=O)c2nn(C)cc2/N=C(\O)c2nc(C3CC3)ccc2Nc2cncnc2)C1	148089169	JQTNBRILRBRBAQ-MRXNPFEDSA-N	462.514	2.723	30	1	JFEF	
C/N=C(/[C@H](C=N)NC(=O)c1nc(-c2c(F)cccc2F)sc1N)N1CC[C@@H](N)CC(F)(F)C1	169699300	RXWWMTWJZMLSIP-UYIBLWFSSA-N	485.511	2.505	30	1	JFEF	
N#Cc1cccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c12	587196440	SUVCMECVKHWQGZ-UHFFFAOYSA-N	482.452	2.708	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)cc1	587897317	XDFSUWDNWXBRLF-HXUWFJFHSA-N	495.384	2.942	30	1	JFEF	
CC#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C[S@@]4(=O)=NCCCCN4C(=N)N3)c2)cn1	653794111	QGBHKZZINIDUSU-IYLMVCPTSA-N	499.572	2.502	30	1	JFEF	
CCCCCCCC(=O)[C@H](C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@H](C(N)=O)C(C)C	2356791000	GGZUECGBBYWIIP-HARLFGEKSA-N	475.630	2.914	30	1	JFEF	
Cc1ccc(N=C2N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4cccs4)[C@H]3S2)cc1Cl	2356808858	AKSIMNFERDZFHL-JVNHZCFISA-N	452.001	2.829	30	1	JFEF	
CS(=O)(=O)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2	14958308	QTQUAHGXBLFSCH-UHFFFAOYSA-N	466.907	2.959	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95708618	IBWQKZVMTHJIOS-TXTKFYIRSA-N	493.670	2.904	30	1	JFEF	
C[C@]12c3[nH]c4ccccc4c3C[C@@H]1CC[C@@]1(O)C3=CC(=O)[C@@H]([C@](C)(O)CO)O[C@H]3CC[C@@]12C	96917625	YCXQGKDLXRHABX-XTOKTVGNSA-N	451.563	2.929	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCN(C)CC3)c(F)c2)c1C#Cc1ccc(N)nc1C	148592746	SFZWUZCJYFFMKQ-UHFFFAOYSA-N	458.541	2.918	30	1	JFEF	
CCN[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1	222973560	HSOQVIGHHZRMMJ-HACGYAERSA-N	484.504	2.862	30	1	JFEF	
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N/OCCN1CCNCC1	1772609682	HJVDQPRJANOXIX-BUGUQVSSSA-N	468.355	2.864	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)COC(=O)C(C)=CC)CC(C)=CCC[C@]1(C)O[C@H]21	2356747006	ITJHEHQUYAORDR-JFHULYJISA-N	460.523	2.712	30	1	JFEF	
Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cc(N)cc(C#N)c1	28566833	ZGJXBRSFEROGKO-UHFFFAOYSA-N	498.948	2.998	30	1	JFEF	
CCCc1ccccc1O[C@H]1C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)N(C/C=C/[C@@H](N)CS)C1	96900997	KCVLNHHETHSZOW-DWULMZAMSA-N	495.711	2.597	30	1	JFEF	
CCc1ncnc(-c2cc(F)c(C(=O)N(C)CCN(C)C)c(F)c2)c1C#Cc1ccc(N)nc1	148904209	ZPTXTOBTOXKPKB-UHFFFAOYSA-N	464.520	2.995	30	1	JFEF	
C[C@H](O)[C@H](C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C\[C@@H](C)[C@@H](C)O)OC=C3[C@H]12	238787739	MEPQPODJTXSHEP-MLGGIVTQSA-N	450.915	2.567	30	1	JFEF	
C[C@]1(c2ccc3ccccc3c2)NC(=O)N(C[C@H](O)CN2CCN(c3ccccc3C#N)CC2)C1=O	1857653712	SYACUACTNAGKMI-UFHPHHKVSA-N	483.572	2.662	30	1	JFEF	
CC(=CC[C@@]12O[C@]1(C(=O)OCCCCO)C(=O)c1ccccc1C2=O)CCc1cc[nH]c(=N)c1	2356294572	UUNXUSRMNMHXNE-UIOOFZCWSA-N	464.518	2.666	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@@H]2[C@H](C[C@H](O)[C@]2(O)CCNC(=N)NC)[C@@]2(O)CC=C[C@H]1C2	2356415974	DEWVZMGRCVNZMW-NJGJKDGWSA-N	478.637	2.846	30	1	JFEF	
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@H](C2)N(C)CC[C@@]314	36221244	HNILKBVMVGBUJQ-QGAYRTMFSA-N	487.512	2.570	30	1	JFEF	
C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@@H](OC(C)=O)CC/C(C)=C/[C@@H]3OC(=O)[C@H](C)[C@@]3(O)[C@@H](OC(C)=O)[C@@H]12	59719862	BTUXYSHCOAGREH-MZYVFVCSSA-N	492.565	2.787	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1	95715865	KWVOKXPADUVRHD-GLDPYIMESA-N	461.562	2.835	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	95795447	NAUONXSUQMPPJH-PNIUZAESSA-N	457.574	2.754	30	1	JFEF	
CC(C)C[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O	221368822	JPCYMDRIUQGJPE-LEWJYISDSA-N	473.529	2.839	30	1	JFEF	
COc1ccc2c(c1)cc([C@@H]1C3=C(CC(C)(C)CC3=O)n3c(=O)c4ccccc4c(=O)n31)c1nnnn12	653747665	CDTDQEQHFZTAPZ-HSZRJFAPSA-N	494.511	2.966	30	1	JFEF	
COCCNc1cc(NC(=O)N2CCCc3cc(-c4cn(C)nc4C)c(C=O)nc32)ncc1C#N	1772630943	LPXMXHSHKYSQIT-UHFFFAOYSA-N	474.525	2.913	30	1	JFEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@@H]3O[C@]4(O)[C@H](C)[C@H](C)OC(=O)[C@@]4(C)[C@H]3C2=CO1	2356374159	PBISBEASQMKTKM-QBVLWKLGSA-N	450.915	2.724	30	1	JFEF	
CC[C@H](C)[C@H](O)[C@H](C)C(=O)O[C@@H]1CC(CC(=O)[C@@H]2[C@H](C)CCC[C@H]2O)=C(C)C(=O)[C@@]1(C)O	2356426438	YRAPWMYACXYABW-NKVDCVMWSA-N	452.588	2.738	30	1	JFEF	
CC[C@H](C)[C@H](C(=O)c1cc(C(=O)C(C)C)c(O)cc1O)[C@@H]1C[C@H](O)[C@]2(O[C@H]2CC)[C@@H](O)O1	2356712775	NWYMHIQKVQKIAG-ANUXBBMWSA-N	450.528	2.797	30	1	JFEF	
CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C	73281035	TYCXZEWCOHIARO-UHFFFAOYSA-N	497.603	2.736	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(F)cc1)O2	95708340	UMRAQKUNEBUMBT-IECBHUPTSA-N	469.557	2.571	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95713503	PLLONVJWAPTKGK-YDIMBITNSA-N	496.583	2.890	30	1	JFEF	
CNC[C@H]1C=CN(C(=N)NC2CCCCC2)C[C@@]12[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	103524713	ONWZPAMDBWFJDL-QLEANCQMSA-N	484.641	2.646	30	1	JFEF	biogenic,in-vitro
CC1(C)CC[C@@H](O)[C@@]2(CO)[C@@]3(CCC4=CC(=O)OC4)OC=C[C@@]12[C@H]1C[C@@]3(C)C#CCCC(=O)O1	2356351974	JNVSFOMZCKLWNW-GKHGQUPGSA-N	470.562	2.798	30	1	JFEF	
CC(=O)O[C@H]1CC=C(C)[C@H]2[C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4C=C(C)C=C[C@@H](OC(C)=O)[C@]12C	2356363532	MPKIEAMIIFXNDQ-NUXUQGQESA-N	488.533	2.723	30	1	JFEF	
CC[C@H](C)CC(=O)O[C@@H]1OC=C(COC(=O)[C@H](OC(C)=O)C(C)C)[C@@H]2C[C@H](OC(C)=O)[C@]3(CO3)[C@@H]12	2356529425	GWGCPLJQSZLBJE-BRKNVDARSA-N	496.553	2.674	30	1	JFEF	
COc1ccccc1CCNC(=O)c1cnc(N2CCC[C@H](C(N)=O)C2)nc1-c1ccc(C#N)cc1	82159889	GQRIDEAKLFCVDA-NRFANRHFSA-N	484.560	2.698	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccc(OC)cc2)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1O	101122274	FCNJIYUCIABNLJ-XVYGVPQNSA-N	463.574	2.987	30	1	JFEF	
Cc1c(F)cncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O	220855860	UISOZEPWNXYPCK-JTQLQIEISA-N	465.880	2.881	30	1	JFEF	in-vitro
CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@@H](O)C5=CC=CC(=O)[C@@]54C)[C@@H]4CC[C@]2(O)[C@]43C)C1	238733862	PXDXIMCPTJCYRN-LRZAAKMNSA-N	484.589	2.593	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1	257441993	IBJZGHYOMSKIJB-YMAZALDLSA-N	486.605	2.514	30	1	JFEF	endogenous,in-man
CC1=C(C)C(=O)O[C@H]([C@H]2CO[C@]3(O)C[C@H]4[C@@H](C[C@H](O)C5=CC=CC(=O)[C@@]54C)[C@@H]4CC[C@]2(O)[C@]43C)C1	2356527961	PXDXIMCPTJCYRN-XHLCYXMFSA-N	484.589	2.593	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)[C@@H](O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]12C	2356585607	VONSLYSEUXFYLE-UVSALPQTSA-N	486.605	2.563	30	1	JFEF	
O=C1/C(=N\NC(=S)NO)c2cc(Cl)ccc2N1CN1CCN(c2ccc(Cl)cc2)CC1	66100646	WLAQTWDWOBASAS-NKFKGCMQSA-N	479.393	2.677	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2	95725847	KBIHQKVBIKNCPX-NMMYMHLASA-N	485.625	2.584	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95731494	RTCSRSPLRRSOHD-SKPFHBQLSA-N	484.618	2.723	30	1	JFEF	
O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H](CO)N12	95797043	FRCJHAJPTLPMOO-STROYTFGSA-N	486.593	2.587	30	1	JFEF	
C[C@H]1CCC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C\C[C@@H](CO)C1=O	195219308	GLCQILWZXNNVNR-ADZCDRFFSA-N	481.589	2.603	30	1	JFEF	
Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2cccc(C#N)c2)n1	253678104	MQSTURZVUARWPW-RUCARUNLSA-N	459.510	2.736	30	1	JFEF	
C=C1[C@H]2C[C@@H]3OC(=O)C=CC=CC(=O)OCC[C@H](C)[C@H](O)C(=O)OC[C@]4(CCC(C)=C[C@H]4O2)[C@@]13C	606566185	TVDLZHBXZUICCI-ALTWRTDBSA-N	486.561	2.958	30	1	JFEF	biogenic
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@H]1CCCOC1	1772597536	RCVGDDARVNZGSF-FXAWDEMLSA-N	466.517	2.722	30	1	JFEF	
CC(=C[C@H](O)[C@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@H](C)O)=CC2=O)CC[C@@]1(C)C(C)=CCC[C@@H]1C	2356325327	OFSSRZNLGJTEKA-YCCAYEQISA-N	462.583	2.778	30	1	JFEF	
CCC=CCC=CC[C@]1(O)C=C(Br)C(=O)C1=C[C@H](O)[C@H](O)CCCC(=O)OC	2356566805	VBOZWGQLSKGGMY-LQWHRVPQSA-N	457.361	2.873	30	1	JFEF	
C=C(C)[C@H](NC1=C(N=C2C=CC=C(C(=O)N3CCC[C@H](O)C3)C2=O)NSN1)c1ccc(C)s1	2356704696	DMWWMAWLRXGZPA-KXBFYZLASA-N	485.635	2.636	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@H]2O	2356740910	UFLLAIAWPSWXOC-WXDSCORPSA-N	489.613	2.518	30	1	JFEF	
C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@H](C)C(C)=O)OC(=O)C=C(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	2356807384	WHTBJIYWMRAEIS-VFKINAFCSA-N	484.630	2.934	30	1	JFEF	
NS(=O)(=O)c1ccccc1NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	34718090	VJGFWNZWHKBDNN-UHFFFAOYSA-N	454.292	2.501	30	1	JFEF	
CCCCCCCCCCCC(=O)NCCCC(=O)N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O	66113579	FTNNAQVNOZTWGK-OALUTQOASA-N	457.612	2.955	30	1	JFEF	
CC1(C)OB(c2ccc(NC(=S)Nc3ccc(S(N)(=O)=O)cc3F)cc2)OC1(C)C	170066173	XKBNHDVAPLMJLC-UHFFFAOYSA-N	451.354	2.581	30	1	JFEF	
CC1(C)O[C@@H]2C[C@@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1	253637296	UIOSOCGVAAMZQW-FEAFKOGCSA-N	454.510	2.591	30	1	JFEF	
COCCn1cc([C@@]2(c3ccccc3O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(C#N)c1=O	587443963	NNKZQSSHMVGBOQ-IBVKSMDESA-N	458.470	2.772	30	1	JFEF	
CC(C)(O)[C@H]1CC[C@H](NC(=O)c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC2COC2)CC1	1772614878	YHLRYNAILCKFCA-IYARVYRRSA-N	475.553	2.557	30	1	JFEF	
CC=C(C)C(=O)O[C@H]1[C@H]2[C@H]([C@@H](O)[C@@H](C)C(=O)[C@]34C[C@H](C)[C@H](OC(C)=O)[C@@]3(C=C(C)[C@H]1O)O4)C2(C)C	2356391522	ZQHURKMUIZZQJL-VRAYIVDOSA-N	490.593	2.503	30	1	JFEF	
C=CC(C)(C)c1[nH]c2ccc(C[C@H](OC(C)=O)C(C)(C)O)cc2c1C=C1NC(=O)[C@H](C)NC1=O	2356805150	VESAPIJMLQTAHA-QKKBWIMNSA-N	467.566	2.852	30	1	JFEF	
C=CCn1c(=O)/c(=C/c2cc(OC)c(OC)c(OC)c2)s/c1=C(/C#N)c1nc2ccccc2n1C	12470330	PZIGOHUQRSCTDW-BHOLTDOJSA-N	488.569	2.560	30	3	JFEF	
C[C@@]1(CCC(=O)Nc2c(O)ccc3c(=O)[nH]c(=O)oc23)C(=O)C=C[C@]23C[C@@H]4C[C@H](O[C@]4(C)C2)[C@H]31	102891641	QPYJCWMWYJIYBV-SAOHKXJUSA-N	466.490	2.625	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N(C)[C@H]3CCS(=O)(=O)C3)c(C)c2)c1C#Cc1ccc(N)nc1	148671563	BPKWXBSQPKUOLV-FQEVSTJZSA-N	489.601	2.651	30	1	JFEF	
C[Si](C)(C)C#Cc1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1	170062109	HNNPINAAJQXWMJ-IBGZPJMESA-N	488.617	2.873	30	1	JFEF	
CN1CCN(Cc2ccc(C#Cc3ccc(OCC4(C(=O)NO)CCOCC4)cc3)cc2)CC1	299819925	FBGUTWYBDNSQRY-UHFFFAOYSA-N	463.578	2.515	30	1	JFEF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNCCc3ccncc3)C(=O)C[C@H]1C)C2=O	2356600703	VLYHYHHXRPLIAY-YEBMWUKDSA-N	470.909	2.960	30	1	JFEF	
C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2C[C@@H]2O[C@]23CC=CC(=O)[C@]13C)[C@H](O)C[C@](C)(O)[C@](C)(O)C=O	2356788197	WNCJLIJFOKOWMU-NHZGWQJISA-N	468.590	2.965	30	1	JFEF	
CC(=O)N(C)C[C@@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95715780	OTXCYHZSFZWDPP-JXQFQVJHSA-N	476.639	2.865	30	1	JFEF	
O=C(Cc1cccnc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1	95875634	BVEYOELXLRZLHX-NSVAZKTRSA-N	473.617	2.732	30	1	JFEF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@@H](C)C(=O)[C@](C)(O)C/C=C\[C@H]3[C@@H]2O[C@]12C	195151942	FMJRYCBPDIIEAZ-UCCSRUIOSA-N	481.589	2.745	30	1	JFEF	
C=C1c2c(-c3ccc(Oc4ccc(O)cc4)cc3)c3c(N)ncnc3n2C[C@H]1NC(=O)C#CCO	1857639929	CGNJHPQVMCMTAY-HXUWFJFHSA-N	467.485	2.686	30	1	JFEF	
C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@@H]3c3ccc(o3)[C@H]1OC(C)=O)OC2=O	2356799860	UYLCSWKHHKYYGQ-WEQAXNHZSA-N	474.462	2.637	30	1	JFEF	
CCN1C(=O)[C@]2(/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21	103790997	DILBATSENREPEB-CESHLQFJSA-N	463.534	2.589	30	3	JFEF	
CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3ccnc4ccccc34)c(=O)c21	73279976	YKNGSJLQIZZOCJ-IBGZPJMESA-N	451.534	2.617	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)C1CC1	95714841	AGTKYMGAJCQBPX-RLSLOFABSA-N	496.629	2.723	30	1	JFEF	
O=C(Cc1cccs1)Nc1ccc2c(c1)C(=O)N(O)C(=O)[C@H]2C(=O)NCc1ccc(F)cc1	169349205	FETODTDMXFLGOD-HXUWFJFHSA-N	467.478	2.840	30	1	JFEF	
CC(C)c1ccc(-c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)N[C@H](C#N)CC(N)=O)cc2)cc1	653811083	DZTNGRRSUZQXOP-UNMCSNQZSA-N	468.579	2.514	30	1	JFEF	
CO[C@]1(c2cn(O)c(=O)c(C(=O)[C@H]3[C@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)CC[C@H](O)[C@@H]2O[C@H]21	2356693942	RJLLKGPGZLQILJ-UIQXPZHOSA-N	459.539	2.612	30	1	JFEF	
COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cccnc3SC)C2)c1	82214103	IYPXWGVOMHQEMK-ICSRJNTNSA-N	454.552	2.642	30	1	JFEF	
CN1CC2(C1)CN(c1cc(C#N)cc(Nc3nc(NC4CC4)c4ncc(C#N)n4n3)c1Cl)C2	169711894	UGYSMTLFOSQOTN-UHFFFAOYSA-N	460.933	2.591	30	1	JFEF	
C=C(C)C1=C[C@@]23O[C@@]4(C(=O)C=C(OC)C(=O)[C@@H]14)[C@@H]2Oc1c2c(cc(O)c1C3=O)OC(C)(C)C=C2	230100689	NDLOJOBMSNOREU-NQCOLBROSA-N	462.454	2.842	30	1	JFEF	endogenous,in-man
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356451565	JVEUOKCSZLCPOI-RGXSPDKLSA-N	486.605	2.610	30	1	JFEF	
C=CC[C@]1(C)C(=O)C(C2=NS(=O)(=O)c3cc(NS(C)(=O)=O)ccc3N2)=C(O)c2ccccc21	28882563	GQABSLKKOHALCN-QFIPXVFZSA-N	487.559	2.957	30	1	JFEF	
COc1ccc(S(=O)(=O)[C@H](CCCCc2ccc3c(c2)OCO3)CC(=O)NO)cc1OC	29396045	QXMYNGZVAQOGPB-MRXNPFEDSA-N	465.524	2.883	30	1	JFEF	
CC#Cc1cc(-c2nn(CCCN3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl	45301060	YRPHTJLKZZOVBY-UHFFFAOYSA-N	477.030	2.615	30	1	JFEF	
CC(C)NC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12	58502138	KDQDMEVDEGBBLP-LPTDTENNSA-N	464.444	2.664	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1F)O2	95703642	SAUSNSJOVHORSL-YZZKKUAISA-N	498.555	2.603	30	1	JFEF	
CC(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95715782	OTXCYHZSFZWDPP-KHCICDEESA-N	476.639	2.865	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccncc2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	95725835	GBSPMNJQHJTANM-RNHFSVANSA-N	483.634	2.744	30	1	JFEF	
CO[C@@H]1[C@H](C)O[C@H](OC[C@@]23C[C@@H]4[C@@H](C)CC[C@@H]4[C@@]4(C#N)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)[C@@H](O)[C@@H]1O	169359655	AFOUVXGKYMQQDN-WVVQLDGKSA-N	489.609	2.734	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@@H]1CCOC[C@@H]1F	1772653557	CJBBAOCEBITCOR-NLWGTHIKSA-N	484.507	2.670	30	1	JFEF	
C(\CCc1c2ccccc2c(CC/C=N/NC2=NCCN2)c2ccccc12)=N/NC1=NCCN1	27559012	WJYWTOXJVLFKBO-GCFMLEDASA-N	454.582	2.927	30	1	JFEF	
C#CCNC(=O)O[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H]2C(=O)OC[C@H]12)OCO3	71317913	WLGYXVZLJAOZGE-AZIXLERZSA-N	495.484	2.776	30	1	JFEF	
CC1(C)COCc2sc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)CC3)nc21	84707319	UUMNPPORDACEGG-IAGOWNOFSA-N	471.627	2.578	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95567549	YTUJKVHLLCOJEP-MZLICYQSSA-N	499.633	2.630	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccccc1	95709164	JYSCHNUNWNBHFC-VVZHRXSXSA-N	499.677	2.500	30	1	JFEF	
CN(C)[C@@H]1CCN(C(=O)c2nn(C)cc2/N=C(\O)c2nc(C3CC3)ccc2Nc2cncnc2)C1	149804855	VNZPBDIBBAMIBM-QGZVFWFLSA-N	475.557	2.639	30	1	JFEF	
CCC(=O)NCC#Cc1ccc(OCc2nnc(SC[C@H]3CO3)n2-c2cccnc2)cc1C	621478291	MJLMRNFZPPLOQB-OAQYLSRUSA-N	463.563	2.918	30	1	JFEF	
COc1ccc(Cc2nc(N=C3NC(=O)N(C)C3=O)n(C)c2Cc2ccc(OC)c(OC)c2)cc1	1857653743	BNRNBQPXQALGJR-UHFFFAOYSA-N	477.521	2.839	30	1	JFEF	
C=C1[C@H]2C[C@]3(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C3[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)CC[C@H]1O	2356421434	KJVAMHNZXLWKTC-VJWKRDFJSA-N	478.582	2.996	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356490683	RUVPNJSJTWTANE-QWAZRYCDSA-N	486.605	2.754	30	1	JFEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95795273	DRZNMONMJLUVJV-BFLUCZKCSA-N	450.579	2.543	30	1	JFEF	
CN(C)CCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21	219302951	AWNMFDZAZNAOSJ-GIRPNKPCSA-N	489.595	2.635	30	1	JFEF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@H](O)CC3)CC[C@H](O)CC(=O)CC2	2356356330	ZNRNOOQTEUCKLY-CVDCTZTESA-N	452.503	2.543	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23[C@H](O)C=C[C@](C)(O)C1=O	2356717430	RERIIFVZOREWKX-MUNKWIPNSA-N	465.590	2.587	30	1	JFEF	
CCOC(=O)c1ccc(NC(=O)CN2CCN(CC/N=C\C3=C(O)CC(C)(C)CC3=O)CC2)cc1	22874337	IFIOUTUTCDCTJG-PKAZHMFMSA-N	484.597	2.691	30	1	JFEF	
C=C([C@@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)/C(C)=C\C	40975416	PCVNWLLLIYHKJV-COEGIBMASA-N	464.555	2.567	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)Cc1ccccc1C(=O)O	95715980	YSLCQOHPQKKJSC-CEYNDMKZSA-N	491.588	2.893	30	1	JFEF	
CC[C@H]1[C@@H]2C=C[C@@H]3[C@H]4CC=CC(=O)NCC[C@H](O)[C@@H]5NC(=O)C(=C5O)C(=O)C=C[C@@H]4C[C@@H]3[C@H]2C[C@H]1C	255219634	IJOMIIDEKGZJJF-WGOSSAFXSA-N	494.632	2.986	30	1	JFEF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@H](C)[C@@H]1[C@H](O)C[C@]2(O)C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3C(=O)[C@@H](O)[C@@]12C	2356410002	ZAOZDIJSQRFOIC-RCOJNFSNSA-N	474.638	2.778	30	1	JFEF	
CCOC(=O)c1[nH]c(C)c(/C(O)=C2\C(=O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccs2)c1C	104014120	SCICCUDHPTUVMW-ASBZNUFUSA-N	487.578	2.624	30	3	JFEF	
N#Cc1c(-c2cccc(NC(=O)[C@H](O)CCC(=O)O)c2)cc(-c2cc(F)ccc2O)nc1N	13488184	FRLXJOMFDHPZRC-HXUWFJFHSA-N	450.426	2.878	30	1	JFEF	
Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c(N3CCC(C(=O)N4CCOCC4)CC3)ccnc21	49112031	CFYIBWFGBQGKRX-JCMHNJIXSA-N	488.544	2.970	30	1	JFEF	
COc1ccc(-c2cn(C)c(=O)c3cc(/C(N)=N/C4CCS(=O)(=O)CC4)sc23)cc1OC	653689982	KCZMLIMZGLNMQN-UHFFFAOYSA-N	475.592	2.567	30	1	JFEF	
CC[C@]1(CNC(=N)NC)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@H](OC(C)=O)C[C@H](O)CC1	2356470760	IYNBKUJVLWXWAF-SMISUXHESA-N	459.587	2.570	30	1	JFEF	
CCC[C@H](C(=O)c1cc([C@H](C(C)=O)C(C)C)c(O)c(C=O)c1O)[C@@H]1C[C@H](O)[C@]2(O[C@H]2CC)[C@@H](O)O1	2356482847	ULSKFTPQAMQIIS-NFQOKPDESA-N	492.565	2.854	30	1	JFEF	
C[C@H]([C@@H]1C[C@](C)(O)[C@](C)(O)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	2356512924	LCSLLLZIEJBJQH-BBWNKXLSSA-N	488.621	2.546	30	1	JFEF	
N#CCCN(Cc1cccnc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1	4093015	KWDZIYULOIEEKO-UHFFFAOYSA-N	462.597	2.797	30	3	JFEF	
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2ccc(O)cc2)=CC4=NCC3)cc1	28895571	YGDHDNBFWMLBLR-UHFFFAOYSA-N	461.543	2.997	30	1	JFEF	
C[C@H]1CCC[C@@H](C)N1CC/N=C(\O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12	33740288	GPOIEHZUFSIXIJ-CALCHBBNSA-N	460.600	2.880	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)CC1CCOCC1	95710170	HTUSBOZARLPSMZ-DFIYOIEZSA-N	490.666	2.575	30	1	JFEF	
CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4OC)cc3)[C@@H]2C1	95873900	IKHAPNKTARGEJT-KYPHJKQUSA-N	468.619	2.669	30	1	JFEF	
COc1ncc(F)cc1[C@@H](O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC(C)(C)O)cc1-2	205815437	CRTCLEVIKQCRAD-KTOLVFLJSA-N	494.498	2.967	30	1	JFEF	
CC(C)CCC(=O)[C@@H](C)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	255247500	NPBZEMOJGSURAF-QTYGUNLOSA-N	462.627	2.803	30	1	JFEF	
CCOC(=O)Cn1c(O)nc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cnc21	587888974	VBTKIXXZGFIURY-UHFFFAOYSA-N	461.305	2.717	30	1	JFEF	
CN1C(=O)/C(=C2\Nc3ccccc3\C2=N/OCCN2CCNCC2)c2cccc(Br)c21	1772573852	OQSCZLVAOZDSRA-IVGNLCKYSA-N	482.382	2.888	30	1	JFEF	
CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CCCCCCC(=O)NO)c3n2)cc1	1857573709	UNZPTMGNMILWJD-UHFFFAOYSA-N	496.572	2.537	30	1	JFEF	
CC[C@H](C)[C@H](O)[C@H](C)C(=O)O[C@@H]1CC(CC(=O)[C@@H]2[C@H](C)CCC[C@H]2O)=C(C)C(=O)[C@]1(C)O	2356426439	YRAPWMYACXYABW-QUUIOZAQSA-N	452.588	2.738	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](C[C@H](O)C6=CC=CC(=O)[C@@]65C)[C@]3(O)CC[C@H]42)C1	2356761261	SLWBVOUPUSEZHZ-NTASFQQSSA-N	482.573	2.944	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@H]1CCC1=C[C](N)NC=C1)C3	2356864199	VBIOKTWOYLHTBB-OUDXUNEISA-N	481.525	2.862	30	1	JFEF	
CCCCC#Cc1nc(NCc2cccc(Br)c2)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1	84564482	CSWGQTYDFUQIBL-ZWDAVXSWSA-N	486.370	2.993	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95713508	PLLONVJWAPTKGK-AXHZCLLHSA-N	496.583	2.890	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCC(C)C)cc1)[C@@H]2CO	95798056	IRXZHCSWAUUJQY-UMFSSWHCSA-N	466.603	2.752	30	1	JFEF	
COCC#Cc1ccc([C@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1	95874116	MQIXLZJMWPJVMP-KYPHJKQUSA-N	468.619	2.606	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(C(=O)OC2CCOCC2)CC1	222074820	OYUPQDYTKUZDQX-UHFFFAOYSA-N	452.515	2.746	30	1	JFEF	
C[C@H]([C@@H]1C[C@@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356560307	UZLXIIADBIXQHY-UVLUNWLJSA-N	486.605	2.563	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCC1=C[C](N)NC=C1)C3	2356864198	VBIOKTWOYLHTBB-KYTVRQNUSA-N	481.525	2.862	30	1	JFEF	
CNC[C@H](C)CCCCCC(=O)CC(=O)C=C(CO)c1cc(OC)c(O)cc1CC1=CN[C@@H](N)C=C1	2356873892	YJXWUVJJJPDWKX-WHLCRQNOSA-N	499.652	2.981	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CCN(C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	28355762	UJCQVXJYOKSWGB-JPYJTQIMSA-N	483.590	2.969	30	1	JFEF	
CN(C)C(=O)c1ccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)cc1	95554225	ADLMRNIWWIXEDK-UHFFFAOYSA-N	489.498	2.841	30	1	JFEF	
C=C[C@](C)(CC[C@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@H]2CC[C@@]1(C)O)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	2356593160	YWTWSEHHNNPIGL-ZJTIRLGCSA-N	470.647	2.521	30	1	JFEF	
Cc1ccc([C@@H](NC2=C(N=C3C=CC=C(C(=O)N4CC[C@@H](O)C4)C3=O)NSN2)C(C)(C)C)s1	2356704989	PWIHPPLDRSEQFN-AUUYWEPGSA-N	487.651	2.715	30	1	JFEF	
C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@H](C)C(C)=O)OC(=O)C=C(C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	2356807383	WHTBJIYWMRAEIS-QGKLHPHGSA-N	484.630	2.934	30	1	JFEF	
O=C(NO)[C@H]1C[C@@H](O)CCN1S(=O)(=O)c1ccc(OCc2ccccc2-c2ccccc2)cc1	13441634	HLNRKJGRBAIQKZ-GBXCKJPGSA-N	482.558	2.952	30	1	JFEF	
CC(=O)OC[C@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@@H](OC(C)=O)[C@@]21CO1	31862335	UWRDCNVTKORVMI-IAROIMERSA-N	460.479	2.523	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2	95709027	GLLAPJCJHMCGHM-REHUZNOOSA-N	478.593	2.549	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1NS(=O)(=O)N1CCOCC1	587896734	NFWFOTMBUAPFAW-UHFFFAOYSA-N	482.389	2.693	30	1	JFEF	
C=CCOc1ccc2c(c1)[C@](O)(CNS(=O)(=O)c1cccc(Br)c1)CCO2	1857555432	XNGQVJAEAYRTTA-LJQANCHMSA-N	454.342	2.963	30	1	JFEF	
CC1(C)OB(c2cccc(N3CCOCC3)c2[C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)OC1(C)C	962901863	SNFXNCAUYUIRIR-WMZHIEFXSA-N	482.361	2.650	30	1	JFEF	
N#Cc1ccc(NC(=S)NC[C@H]2CN(c3ccc(N4CC5(COC5)C4)c(F)c3)C(=O)O2)cc1	1772651382	HPBOFOCERKKJRX-SFHVURJKSA-N	467.526	2.846	30	1	JFEF	
C#CCN1CCN(C(=O)ON2C(=O)[C@@H]3CN(Cc4ccc(Cl)cc4)CCN3C2=O)c2ccccc21	1857752837	LMNPINMXCWDGOP-QFIPXVFZSA-N	493.951	2.800	30	1	JFEF	
COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)c3ccc(C#N)cc3)CN(C)C(=O)C2)cc1	2356301403	AKJQQTOLNXCVJP-FCHUYYIVSA-N	462.550	2.630	30	1	JFEF	
C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@@]4(O)[C@@H](CO[C@]24CC1)C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C	2356323769	NPLMEFDXIMEPNJ-SGOOCBKJSA-N	474.550	2.951	30	1	JFEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CN1CCO	2356411958	CZNRWTXPKFAZAT-PDFCIVNMSA-N	475.969	2.938	30	1	JFEF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]1CO[C@H](C(=O)OC)[C@@H](CC(=O)OC)C(=O)OC	2356549304	YCEDLUKLAQSNAA-DUQDMFPFSA-N	454.560	2.668	30	1	JFEF	
CCc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1	43009418	PKAQDIRPZRMGPI-FQEVSTJZSA-N	450.543	2.837	30	1	JFEF	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)CO[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]2CC[C@@H]1C3	43552954	ZVJTXYPINYYUEG-SRIYHENQSA-N	450.616	2.772	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95699885	FREIDSZYMCYVTM-TYBLODHISA-N	485.650	2.990	30	1	JFEF	
COc1cc(CC(=O)N2CCN(CCc3ccc4c(c3C)COC4=O)CC2)c(F)cc1C#N	168529212	OXSDIZZXQNBJOJ-UHFFFAOYSA-N	451.498	2.614	30	1	JFEF	
CN1C(=O)Cc2ccc(-c3cc(F)c(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3F)cc21	219294212	JXOWBXXJEMLQAI-MDXXILDGSA-N	450.489	2.842	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccnc(Br)c3[nH]2)cc1	586959927	LUBMHDPRGNNRTE-UHFFFAOYSA-N	470.345	2.968	30	1	JFEF	
COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)CC1=O	587456125	RXLVCXBQBLMSMK-HKFPUBRWSA-N	492.480	2.892	30	1	JFEF	
CN[C@H](C)C(=O)Nc1cc(-c2nc(C)nc3nn(C)c(C)c23)cc(C#Cc2ccc3c(cnn3C)c2)n1	1772605411	CNOMFIPZZNVEGQ-OAHLLOKOSA-N	493.575	2.875	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@H](OC(C)=O)CC[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(COC(C)=O)=C12	2356632608	DWTWFYBPORZJHJ-ABNLUSTFSA-N	464.511	2.559	30	1	JFEF	
C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@H](C)[C@@H]2[C@H]1O	2356835369	KREWRPLNGIVAFU-IEOIVZQCSA-N	467.610	2.975	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCC1=CCNC(N)=C1)C3	2356838688	MCCITKMZIALTKW-XMERXJNXSA-N	482.533	2.700	30	1	JFEF	
C=C1CO[C@]2(O)[C@H]1C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@@H](C)CC)[C@]13O[C@H]23	49784331	MMGJJGNQFININV-IUGICRRESA-N	466.615	2.953	30	1	JFEF	
O=C1Nc2ccc3ncsc3c2[C@@H]1/C=N/c1ccc(S(=O)(=O)NCCc2cnc[nH]2)cc1	169685152	AOYAZNJAIYPNSU-VYPBGABDSA-N	466.548	2.979	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1S(=O)(=O)N1CCC[C@H]1C(=O)O	587896551	LFAIUMXSLHOOKZ-IBGZPJMESA-N	495.384	2.942	30	1	JFEF	
CC(=O)O[C@@H]1C[C@@]2(O)[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1	2356688929	RMZCVTURBDCJAU-WSXPHFJKSA-N	456.535	2.883	30	1	JFEF	
CNC[C@H](C)CCCCCC(=O)CC(=O)C=Cc1cc(OCO)c(O)cc1CC1=CN[C@H](N)C=C1	2356814003	BWPXAXOMEXVXBM-WINIVTDRSA-N	485.625	2.939	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	5202146	RUVPNJSJTWTANE-LFCBYZEKSA-N	486.605	2.754	30	1	JFEF	
COc1ccc(S(=O)(=O)N(Cc2ccc3c(c2)OCO3)[C@H](Cc2cccs2)C(=O)NO)cc1	13440789	PGEHBYYTLWHQOM-LJQANCHMSA-N	490.559	2.793	30	1	JFEF	in-vitro
CC(C)SC1=C(SC(C)C)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@H]5OC[C@@H]2N35)N4C)C1=O	43100617	XALNAOCJVSHOCV-STTGECPGSA-N	478.636	2.516	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95712034	GTSPAKWKCHFBPM-REHUZNOOSA-N	499.633	2.774	30	1	JFEF	
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1	195499652	JDBNSQTVPUUVTB-KOLPHUTASA-N	470.419	2.964	30	1	JFEF	
N#Cc1ccc2nc(CN(CC(=O)O)Cc3cc4c(c(O)c3O)C(=O)c3ccccc3C4=O)[nH]c2c1	587194996	AMWMKCCWGKXQEK-UHFFFAOYSA-N	482.452	2.708	30	1	JFEF	
C=C1[C@H](O)[C@@H]2C=CC[C@@H](C)C(=O)[C@@](C)(O)C=COC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356622913	OLBHIGPILGBPMF-VQUCCDDMSA-N	495.572	2.849	30	1	JFEF	
COC(=O)C=C[C@]12COC(C)(C)[C@@H]1C(=O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	2356694851	LDDPNRPNOHWFQH-KFIWVYNMSA-N	498.528	2.730	30	1	JFEF	
O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccc(Cl)cc1	40833929	KSWCVGJYBQXXTR-UHFFFAOYSA-N	493.086	2.731	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95711258	UBFQMRLKZRFPTP-YDHSSHFGSA-N	476.639	2.865	30	1	JFEF	
N#Cc1ccc(Cn2c(=O)c(-c3ccccc3)cc3c(O)c(C(=O)NCCC(=O)O)ncc32)cc1	169711028	TXZQDYPWBOJXCH-UHFFFAOYSA-N	468.469	2.894	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@@H]1C[C@@H]1c1cnc[nH]1	1772626011	KPTDEDHZEHJTAW-YRISNDGFSA-N	488.527	2.822	30	1	JFEF	
CCC(=O)Nc1ccc(NC(=O)CSC2=NNC(=C3C=CC(=O)C=C3)N2C[C@H]2CCCO2)cc1	104008634	OPQAOFSMZSVYIQ-HXUWFJFHSA-N	481.578	2.969	30	3	JFEF	
O=C(/C=C/c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)s1)NO	28963613	JBCWSDDVKFBLTH-DHZHZOJOSA-N	470.576	2.840	30	1	JFEF	
CC#CCn1c(N2CCC[C@H](N)C2)nc2cnn(Cc3ccc(C#N)c4ccccc34)c(=O)c21	29045178	MUFOTJYSFCKGKD-FQEVSTJZSA-N	451.534	2.617	30	1	JFEF	
NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	34718122	OSOCFNMAGVWVCX-UHFFFAOYSA-N	454.292	2.501	30	1	JFEF	
Cn1nnnc1-c1ccc(OCc2cnn(C3CCN(C(=O)OC4(C)CC4)CC3)c2C#N)c(F)c1	95562736	UWEWDAUOURLDRE-UHFFFAOYSA-N	480.504	2.989	30	1	JFEF	
C[C@H]1C[C@]2(O)C(=O)[C@@]3(C)[C@@H]4O[C@H]4C(C)(C)[C@@H](O)CC[C@@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)c1ccccc1	96927027	JIFJHBCUJIKSJP-ZMCGPPBGSA-N	472.578	2.504	30	1	JFEF	
Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1OCCN(C(CO)CO)C2	473152898	WXPZHQPXRAJGRK-UHFFFAOYSA-N	464.522	2.919	30	1	JFEF	
COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@H]4[C@@]3(C)[C@H]([C@@H](O)C[C@@]4(C)C(=O)[C@]3(C)COC(=O)C3)[C@]2(C)C1=O	2356616530	WUVUURQZYVDCHV-CKHLGADJSA-N	488.577	2.609	30	1	JFEF	
N#Cc1cccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](OC(=O)NCc5ccccc5)CO[C@@H]43)n2)c1	2356831607	JRAWKFNFWFDNPP-KAOXLYBCSA-N	457.490	2.888	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CN(C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	3818002	ZLXSMXRIMOZSHG-XXBNENTESA-N	483.590	2.969	30	1	JFEF	
N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)OCc3cccc4c3OCO4)CC2)cc1	13444537	VKLQBYODSYOXOK-UHFFFAOYSA-N	459.506	2.986	30	1	JFEF	
C=CCN(CCOc1ccccc1)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1	26265366	LIABKVBNEYFRTL-UHFFFAOYSA-N	452.598	2.522	30	1	JFEF	
C#CCN(Cc1ccc2nc(Cl)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	27652386	VKSTVORHLVUVDG-IBGZPJMESA-N	496.907	2.676	30	1	JFEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCOC[C@H]2C)cc1NS(=O)(=O)c1ccccc1	169697515	WMIVBVIORSWOKF-QGZVFWFLSA-N	463.563	2.914	30	1	JFEF	
COc1cc(O)c2c(c1C(=O)NCc1cccc(Cl)c1)OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@]12C	169723306	IKNUHHFPIGGWGG-MHECFPHRSA-N	469.877	2.875	30	1	JFEF	
N#Cc1ccc(/C=C/C(=O)N(C2CCCC2)[C@@H]2C(=O)NC(=O)N(Cc3ccccc3)[C@H]2N)cc1	206890973	GAOPSSJAIXHJNA-QREDHFMISA-N	457.534	2.748	30	1	JFEF	
CC1=CC(=O)CC(C)(C)[C@@]12c1cc(O)ccc1C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc1ccccc1	963663409	AIVBTAQSZSRQSO-WCYRKSIYSA-N	462.546	2.941	30	1	JFEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H]3C4=C(O[C@]23[C@H](O)O1)[C@H](C)[C@@H](C)OC4=O	2356322948	DRXHCNPRWVOWLR-XHGGXNJESA-N	450.915	2.869	30	1	JFEF	
COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@@H]3O[C@@H]2[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23	2356605168	VSEUTWNXQLVTDI-IGZJOMFRSA-N	468.546	2.939	30	1	JFEF	
CC(=O)O[C@H]1[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CCC(C)=C[C@H]2OC(=O)[C@@]3(C)O[C@]123	2356622439	GBZASDFVUGDNRC-WVLFZBLOSA-N	490.549	2.947	30	1	JFEF	
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@@H]3CCCOC3)c(=O)n3ccccc23)CC1	95561371	BOKAJJSPBODAJN-OAQYLSRUSA-N	471.561	2.661	30	1	JFEF	
CO[C@H]1/C=C/C=C/C=C/C[C@@H](O)[C@H](C)[C@H](O)/C(C)=C/CCC2=CC(=O)C=C(NC(=O)C1)C2=O	100305822	KDVQXJCAPWJRKD-VWMGDPEBSA-N	455.551	2.627	30	1	JFEF	in-vitro
N#Cc1cnc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)cc1OC[C@@H]1CCCCO1	1772614619	AKMMIWAVLPTNNU-SFHVURJKSA-N	451.483	2.586	30	1	JFEF	
COC(=O)[C@H]1C[C@@H](O)CN1C(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	2356667015	RKYPLHATGRPXGA-MNCXKLITSA-N	488.625	2.818	30	1	JFEF	
CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	2356733510	BIDMRMSYBLPURS-IESFANJTSA-N	492.650	2.536	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCC(=O)Nc3nc(C)cs3)C(=O)[C@]12C	2356761793	CFIQLLRXPOBWLO-XMMPIXPASA-N	497.529	2.562	30	1	JFEF	
COc1ccc(/C=N\Nc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCN(C)CC3)n2)cc1OC	34795117	PZLLAMPRUVUEJT-IWIPYMOSSA-N	493.528	2.738	30	1	JFEF	
CC(C)CC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccc5c(c4)OCO5)C[C@H]23)cc1	95664924	HOROQZCWPGBNAR-DRLORSAXSA-N	460.530	2.624	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)Cc1cccnc1	95708505	LCFZWTHLHXGWJN-YPCDYVTLSA-N	485.588	2.624	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(C#CC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95711969	MLSJCVGYVMMRSC-YCRNBWNJSA-N	476.639	2.865	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95728180	QCJKOGQIZFDQTI-JXQFQVJHSA-N	496.583	2.892	30	1	JFEF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	118930287	WVFRHWGHBZTHKF-YRCSFQRQSA-N	456.535	2.865	30	1	JFEF	
CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	118933150	SDWSIAIUEHHIIK-BQYREJDASA-N	452.494	2.559	30	1	JFEF	
COc1ccc(C(=O)[C@@H]([C@@H](SCCN)c2ccc(OC)c(OC)c2)[N+](=O)[O-])c(OC)c1	1772631705	JNEXRDOJNNRLLX-FPOVZHCZSA-N	450.513	2.982	30	1	JFEF	
CCCCO[C@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198975	VTVXEOKEYDNYFH-DOJOMBEPSA-N	459.543	2.542	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@H]1CN(C)CC1CC1	95711841	HJJDIASZWYXPFC-RLSLOFABSA-N	483.634	2.592	30	1	JFEF	
C/C(=N\N=C1NC(=O)[C@@H](C)S1)c1ccc(NS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1	1857554488	WBVIMJIWUMRNIG-GHONEHJGSA-N	470.532	2.925	30	1	JFEF	
CN=c1[nH]c(Nc2cnc(C#N)c(O[C@H]3CCCNC3)c2)ncc1-c1ccc(OC)cc1OC	1857601609	UJLSQRXUIIUPTR-KRWDZBQOSA-N	461.526	2.765	30	1	JFEF	
N#Cc1cccc(CN(Cc2cccc(C#N)c2)[C@@H]2CO[C@@H](CNC(=O)c3ccccc3)[C@@H]2O)c1	2356287925	SERJIDAYUACJFH-KWXIBIRDSA-N	466.541	2.990	30	1	JFEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](OC(=O)CC(C)C)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	2356441387	PGQPKTHMBIOFIN-OGOAZUHYSA-N	478.538	2.564	30	1	JFEF	
C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H]2O[C@@H]2[C@]2(O)CC=CC(=O)[C@]12C)[C@H](O)C[C@]1(C)O[C@@]1(C)C=O	2356669359	YOMTUJJZOCEQSK-MIAMNFBQSA-N	466.574	2.981	30	1	JFEF	
CC(=O)O[C@H]1CC[C@]2(C=NO)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1	2356745413	XEZYOTFVCGERLI-YAZMDYRTSA-N	461.555	2.730	30	1	JFEF	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNc3ccc(C(N)=O)cc3)C(=O)C[C@@H]1C)C2=O	2356765677	IOQABIFNXMKDMH-BUBHHJDNSA-N	484.892	2.944	30	1	JFEF	
CCOc1ccc2nc(S(=O)(=O)/N=C(\O)[C@@]3(C)CCN3C(=O)c3cc(C)n(C)n3)sc2c1	61927788	VTOKOBCQPOMSML-HXUWFJFHSA-N	477.568	2.687	30	3	JFEF	
C=CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(C[C@@H]3CCCO3)[C@]23C(=O)N(C)c2ccccc23)cc1	2703967	LKKPAOPXOUWRSB-JNMBUGSCSA-N	474.513	2.513	30	1	JFEF	
C[C@@]12CC[C@H]3[C@@](C)([C@H](O)[C@@H]4OC[C@]5(C)OC(=O)C=C[C@@]3(C)[C@@H]45)[C@]13O[C@@H]3C(=O)O[C@H]2c1ccoc1	135902229	TVLJKMICEJUYOB-XDZXTQRNSA-N	470.518	2.705	30	1	JFEF	
Cc1ccc(OCc2noc(COc3ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc3)n2)cc1	169686541	WADYKVMYWVTHEX-HSZRJFAPSA-N	489.550	2.777	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)Cc1ccncc1	95699899	FZYGVVWLLPUFTP-IPVFLDMMSA-N	485.588	2.624	30	1	JFEF	
COc1cccc(S(=O)(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)c1	219275253	WPEKJDSYPLLYGC-UHFFFAOYSA-N	494.577	2.828	30	1	JFEF	
N#Cc1cccc(-c2ccnc(N[C@@H]3CO[C@H]4[C@H]3OC[C@H]4OC(=O)NCc3ccccc3)n2)c1	2356831606	JRAWKFNFWFDNPP-BXXSPATCSA-N	457.490	2.888	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C	95713826	IUPPFUCIUQRVQC-BSRJHKFKSA-N	460.571	2.556	30	1	JFEF	
C[C@H](O)[C@H](C)C(=O)[C@@H]1C(=O)O[C@]2(C)C(=O)C(Cl)=C3C=C(/C=C/[C@@H](C)[C@@H](C)O)OC=C3[C@H]12	100091188	MEPQPODJTXSHEP-HETSEVKPSA-N	450.915	2.567	30	1	JFEF	in-vitro
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@@](O)(COC(C)=O)CC/C=C(/C)CC/C=C(/C)[C@H]2O	169297354	KOXLNTVHCAHJPE-CSDLQKBQSA-N	450.528	2.528	30	1	JFEF	
C/C=C/C=C/C(=O)[C@@]12C(=O)C(C)=C(O)[C@](C)(O)[C@@H]1[C@@H]1/C(=C(O)\C=C\C=C\C)C(=O)[C@@]2(C)C(=O)[C@@]1(C)O	255273310	VNCFIIWODJHVEC-WHVYZSMCSA-N	496.556	2.939	30	1	JFEF	
COc1cc(C#CC2=C[C@@H]([C@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c32)cc(OC)c1	261139903	MWPCSIXYMDVXLJ-XYJZYZHWSA-N	473.577	2.575	30	1	JFEF	
COc1ccc(-c2ccn3ncc(/C=N/N(C)S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c3n2)cn1	473122811	JWTRWPDHWSAJPG-FSJBWODESA-N	481.494	2.671	30	1	JFEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2OC(=O)[C@@H](N)CC)[C@]1(COC(C)=O)CCCC(C)(C)[C@H]1C[C@H]3OC	1857541317	RRAZGXPFMKOCRO-CFWHRZFOSA-N	491.625	2.552	30	1	JFEF	
CC(C)(CO)N=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@@]12O	2356744600	UKNMWDWOUPXIEF-FWYWNTHFSA-N	475.626	2.541	30	1	JFEF	
CC(=O)O[C@H]1C[C@@H](c2nnnn2CCC#N)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O	44032095	WFZKXTVRLRLDDV-BYDLNXCSSA-N	495.536	2.895	30	1	JFEF	
C[C@H]1C[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@H]4[C@H](CC[C@]23C)[C@@]2(C)C(=O)C=CC[C@]2(O)[C@@H]2O[C@H]42)OC(=O)[C@@H]1C	119265146	SPZVPSAUINZULS-OCKCQWNCSA-N	488.621	2.546	30	1	JFEF	in-man
CC1(COC(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)COC1	222089671	HLGKYWCPXWTDEM-UHFFFAOYSA-N	470.505	2.743	30	1	JFEF	
N#C[C@H]1CNC(=O)[C@]12c1cccnc1CCN2C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1	963584009	RYLKCVWSSIQWDB-BXKMTCNYSA-N	493.445	2.823	30	1	JFEF	
CCOC(=O)n1cncc1C[C@@H](NC(=O)Cc1c(C(=O)C=C(C)C)[nH]c2ccccc12)C(=O)OC	5544701	PUABESCNNBSDMO-HXUWFJFHSA-N	480.521	2.961	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1ccccc1F)O2	95703636	SAUSNSJOVHORSL-PMAPCBKXSA-N	498.555	2.603	30	1	JFEF	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95795821	QNIYAVTVRLOHDJ-KYPHJKQUSA-N	470.504	2.824	30	1	JFEF	
C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1C[C@@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C	101320291	ZHOHEGNIMUDUCA-AJEMCNJISA-N	478.582	2.852	30	1	JFEF	
Cc1ccc(OCc2noc(COc3ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc3)n2)cc1	169686540	WADYKVMYWVTHEX-QHCPKHFHSA-N	489.550	2.777	30	1	JFEF	
CCN[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1	221884396	HSOQVIGHHZRMMJ-MRRJBJDNSA-N	484.504	2.862	30	1	JFEF	
C=C1[C@H]2[C@@H](OC(C)=O)[C@@H]3[C@@H](O)CC(C)=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)CC[C@H]1O)C3(C)C	2356306179	GMEDXTFOPBDYNY-BGMJBDIYSA-N	478.582	2.852	30	1	JFEF	
C=C[C@]1(C)CCC2=C(C(=O)[C@H](O)[C@H]3[C@]24C[C@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C)[C@@H]1O	2356335376	YVANLSBUDIGWKW-LNIYBUDRSA-N	460.567	2.737	30	1	JFEF	
N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cncc(Br)c3)C2)cc1	13863876	DXZIXKOCIQSMJW-FQEVSTJZSA-N	465.355	2.965	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)CC1CC1	95701546	FZCCENJHPHBFSI-DFIYOIEZSA-N	483.634	2.592	30	1	JFEF	
C#CCN[P@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1	96933419	XZIIIYZJDBUYFQ-GNLTZAEOSA-N	498.795	2.722	30	1	JFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356545850	QHCQNAGGXZTXNU-BXFQOOSJSA-N	498.620	2.733	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N[C@@H](CC(C)C)C(=O)O)C(=O)[C@@]12C	299828164	HAELTFRAQAZFAL-YOOYVXQLSA-N	457.479	2.658	30	1	JFEF	
COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2cc(F)cc(F)c2)CC1	1857576213	FPCYCGRYRFBIBO-UHFFFAOYSA-N	467.480	2.548	30	1	JFEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@]4(O)[C@H](C)[C@H](C)OC(=O)[C@@H]4[C@@H]3C2=CO1	2356540084	LNHWUFUMZSBRBY-FDMVCJNGSA-N	450.915	2.724	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@@H]2C	2356560391	YDCAYRNXFGXGAJ-CMGHTEBLSA-N	460.611	2.835	30	1	JFEF	
O=C(O)/C=C/[C@@]12C=C(O)C(=O)C=C1C(=O)C1=Cc3cc(O)c(O)cc3O[C@@H](c3ccc(O)c(O)c3)[C@@H]12	73240656	CILKNIHLGBJDEL-XDOVLIAPSA-N	490.420	2.803	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95701243	OQWDBNXEUOLQNP-YDHSSHFGSA-N	476.639	2.865	30	1	JFEF	
O=C1[C@@H]2[C@@H](CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@H]32)C(=O)N1c1ccc(F)cc1F	254104214	ZDSGMHGVDUGDOG-NTWYEOATSA-N	470.472	2.795	30	1	JFEF	
NS(=O)(=O)c1cc2c(cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl)CCCC(=O)N2	587895185	CZQLJZAXRSPWFI-UHFFFAOYSA-N	480.373	2.626	30	1	JFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5C[C@H](O)C[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356545853	QHCQNAGGXZTXNU-PPFNNCELSA-N	498.620	2.733	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@@]2(C)O	2356746879	XTKJCJCPPRSNNR-PXGWSQJWSA-N	462.587	2.635	30	1	JFEF	
C[C@@H](S)C(=O)NCC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	27990109	JMSJKAZJFPCPAD-IVZQSRNASA-N	459.015	2.502	30	1	JFEF	
Cc1nc(O[C@H]2C(C)(C)[C@H](NC(=O)c3cnc4nc(N5CCOCC5)ccn34)C2(C)C)ccc1C#N	102969023	LNXDXSSEWNUYQJ-ZRZAMGCNSA-N	489.580	2.753	30	1	JFEF	
C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1CC(=O)[C@@H](C)[C@H]([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C	238780050	NLOPJSHFXWFIBT-MXKPVSCMSA-N	478.582	2.996	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(N2CC[C@@H](CO)C2)c([N+](=O)[O-])c1	587887394	LQBMJKLZMYVJMF-OAHLLOKOSA-N	463.321	2.826	30	1	JFEF	
C[C@@](O)([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C	2356595224	XSDOAUFXJBFVLE-GNTYXIOLSA-N	486.605	2.707	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)C(=O)c1ccc(F)cc1	95708868	SUGIYQSRDCKSJO-QZTZHPFYSA-N	479.552	2.975	30	1	JFEF	
N#C/N=C(\NCCCCCC(=O)N(Cc1ccccc1)OCCN1CCOCC1)Nc1ccncc1	103247763	QZBXBKKPESGEAQ-UHFFFAOYSA-N	493.612	2.773	30	1	JFEF	
CC(C)=CC(=O)O[C@@H]1C=C[C@](C)(CC[C@@H](O)C(C)(C)O)CC=C(CO)C(=O)C=C[C@]1(C)O	2356625270	GFAQUYIQNBAVAL-ZLSIYFNSSA-N	450.572	2.538	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCC(=O)Nc3nccs3)C(=O)[C@]12C	2356762703	OCSDXIPJQNXGTR-XMMPIXPASA-N	497.529	2.644	30	1	JFEF	
CC(=O)OC[C@]12C(=O)C[C@@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@@H]1CC[C@H](OC(C)=O)[C@@]21CO1	6006780	UWRDCNVTKORVMI-XFCNDMKGSA-N	460.479	2.523	30	1	JFEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CO)cc1	13559336	ODMMNDINMOUXFG-KGWLDMEJSA-N	494.584	2.915	30	1	JFEF	
CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO	26501109	CTXUBBUSWZWRHF-NHCUHLMSSA-N	452.511	2.652	30	1	JFEF	
COc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OC)C(=O)C(NCCO)=CC3=O)C2=O	43587139	DEMIZMRZDIXXNU-UHFFFAOYSA-N	461.470	2.628	30	1	JFEF	
N#Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccccc5)CC(=O)N4[C@H]3CO)cc2)cc1	95871602	RMVDBQQNGDKCGS-QQNWGBJXSA-N	451.526	2.965	30	1	JFEF	
C=C(c1cccc(/C(N)=N/N)c1)c1cc(O)n(-c2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1O	169717571	LIOYRYOIPONMBY-UHFFFAOYSA-N	489.557	2.843	30	1	JFEF	
COc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=NN3CC(=O)NC3=O)CC(C)C)oc12	253679362	USRWJWNFTJNLBV-ROUUACIJSA-N	499.568	2.654	30	1	JFEF	
CC(C)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	255259362	PJYYBCXMCWDUAZ-DYIVFYLFSA-N	464.643	2.739	30	1	JFEF	
Cc1ccc([C@H](NC2=C(N=C3C=CC=C(C(=O)N4CCCCC4)C3=O)N[S@](=O)N2)C(C)(C)C)o1	2356498742	HLNWSWHVMXMLCF-TYHYVREOSA-N	485.610	2.682	30	1	JFEF	
Cc1cccc(OC[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCC/C(O)=N/S(C)(=O)=O)c1	28767255	WEBJMGKVFDPJFC-VSINSLGKSA-N	479.595	2.890	30	1	JFEF	
CCCC[C@H](CC(=O)NO)C(=O)N[C@H](c1nc2cc(C(=O)N3CCOCC3)ccc2[nH]1)C(C)C	45497174	XVHKWSXBSGNELH-IERDGZPVSA-N	473.574	2.551	30	1	JFEF	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](C)[C@H](O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O	101672994	OZDYYVVFUQMENY-TZMRIDSPSA-N	465.590	2.958	30	1	JFEF	
CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1	103286142	KKPKCTYGTNFWAF-HSQYWUDLSA-N	482.602	2.990	30	1	JFEF	
CC(=O)OC[C@]12C(=O)C[C@@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@@H]1CC[C@H](OC(C)=O)[C@]21CO1	254079923	UWRDCNVTKORVMI-DJMWULNESA-N	460.479	2.523	30	1	JFEF	
C=C1C(=O)[C@@]23C(=O)[C@@H](OC(C)=O)[C@@H]4C(C)(C)CC=C[C@@]4(COC(C)=O)[C@@H]2CC[C@@H]1[C@H]3OC(C)=O	1911582628	WJTMQPJFWXFVQP-MFXQIRFLSA-N	472.534	2.736	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1C(C)C	82237009	VLJDOEQRXDIDSN-SFTDATJTSA-N	477.005	2.542	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccncc1)O2	95709710	OQUFFHAHRIXITE-MZLICYQSSA-N	450.583	2.980	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95710432	GXYYJMXVRBAAHD-YDIMBITNSA-N	496.583	2.890	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95712646	KTEWFLPIJRQSKB-REHUZNOOSA-N	499.633	2.630	30	1	JFEF	
Cc1cccc(CN(C)C[C@@H]2Oc3ncc(C#CCN(C)C)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)c1	95810321	ULRIVBOCOZEEJW-VRUMLPLGSA-N	478.637	2.655	30	1	JFEF	
O=C(Cc1ccncc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@H]2C1	95873794	QJCCUDVLOVAXDW-GTNKKZTPSA-N	473.617	2.732	30	1	JFEF	
Cc1cc([C@@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(Cc4ccnn4C)n2C2CC3C2)no1	473194443	GVESSMFDVVOPRH-OFBGADOGSA-N	482.544	2.961	30	1	JFEF	
C[C@@H](O)[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@]4(O)[C@H](C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1	685935928	LNHWUFUMZSBRBY-FNDOKRHDSA-N	450.915	2.724	30	1	JFEF	biogenic,in-vitro
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](OS(=O)(=O)O)CC[C@@]43C=O)[C@]1(O)CC[C@H]2C1=CC(=O)OC1	2356583159	LQKIRCWMZFJFKX-QAJOGYARSA-N	468.568	2.610	30	1	JFEF	
Cc1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)NO)cc1	29038015	WMWPLQAXVKBJIC-PZJWPPBQSA-N	493.564	2.864	30	1	JFEF	
CN(C)c1ccc(C(=O)CCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1	34313258	CADOQGNFDXDEHI-UHFFFAOYSA-N	490.578	2.623	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(F)cc1)O2	95708336	UMRAQKUNEBUMBT-KHCICDEESA-N	469.557	2.571	30	1	JFEF	
C/N=C(/[C@H](C=N)NC(=O)c1nc(-c2c(F)cccc2F)sc1N)N1CC[C@H](N)CC(F)(F)C1	169699298	RXWWMTWJZMLSIP-LRHAWYFISA-N	485.511	2.505	30	1	JFEF	
CC(C)CC[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C	2356456112	RVMAVGROMRTERF-GBMIKPRNSA-N	464.643	2.595	30	1	JFEF	
CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H]4C=CC(O)=C5C(=O)N[C@@H](C5=O)[C@@H](O)CCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21	2356766049	GVTUJXRGYOLNJB-OEPBICJLSA-N	494.632	2.986	30	1	JFEF	
O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)c(Br)s1	13797768	YOFBHXUFTFPQDW-LLVKDONJSA-N	496.202	2.894	30	1	JFEF	
O=C(NO)c1ccccc1S(=O)(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1	26503084	QZURMXFXKAPVRT-UHFFFAOYSA-N	460.430	2.936	30	1	JFEF	
COc1ccc(/C=C/C(=O)N2C[C@H](OCc3ccccc3)C[C@H]2C(=O)NCCC#N)c(OC)c1OC	82192222	XOTLXKWHBZYBKN-CTPSXVSOSA-N	493.560	2.942	30	1	JFEF	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95795875	QNIYAVTVRLOHDJ-RMTZWNOUSA-N	470.504	2.824	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)NC[C@H]3CCN(C)C3)c(F)c2)c1C#Cc1ccc(N)nc1	148866163	LXSBHKIYYHJIKR-GOSISDBHSA-N	458.541	2.904	30	1	JFEF	
CC(=O)O[C@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H]([C@H](O)C[C@H]4C[C@@H](O)CC[C@]34C)[C@@]23O[C@@H]13	2356868258	WZXDUFKPIPWSLK-PEJRHTRLSA-N	458.551	2.771	30	1	JFEF	
CC(C)(C)c1ccc(S(=O)(=O)Oc2cccc3c2C(=O)C(N2CC2)=C(N2CC2)C3=O)cc1	29247474	GJIBQSRRVRLWAP-UHFFFAOYSA-N	452.532	2.974	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)Cc1ccncc1	95703397	QOTUJOKKRIHCTO-IPVFLDMMSA-N	485.588	2.624	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95714683	NPKKQNUCBGIJKV-PMAPCBKXSA-N	479.581	2.890	30	1	JFEF	
C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2[C@@H]2O[C@@H]2[C@]2(O)CC=CC(=O)[C@]12C)[C@@H]1CO[C@H](O)[C@@]2(C)O[C@@]12C	2356360688	LRFATUKTWNNSFI-GTKANDKSSA-N	466.574	2.996	30	1	JFEF	
COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(Cc3ccc(Br)cc3)CC2)cc1	13520983	YMQWZRPLMNNHEU-UHFFFAOYSA-N	483.384	2.772	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@H]1[C@H](C)CC	82166142	SOSDGVWSIUSKRY-WTIAFYNJSA-N	470.614	2.587	30	1	JFEF	
CC[C@H](C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C)C(=O)[C@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O	84633689	VMINWDBAIDFTHZ-ITUZRVRMSA-N	476.610	2.882	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95709013	ULPCDSVHKGXFGC-VIZSFHNOSA-N	493.670	2.903	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2n(c1Br)[C@@H](O)CNC2=O	587890506	KFYULZDOPNJCRS-INIZCTEOSA-N	471.138	2.502	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C[C@H](O)[C@H](O)C[C@H](C)CC=C[C@H]3[C@H]1O	1534690604	AUHMOVDBATZAFV-DXOFVMLRSA-N	492.616	2.662	30	1	JFEF	biogenic
CCOC(=O)CCCNC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O	2356440072	MKICBVRSWZVTPN-DEOSSOPVSA-N	457.479	2.502	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3C[C@@H](O)[C@]12C	2356560305	UZLXIIADBIXQHY-RFQOSWRWSA-N	486.605	2.563	30	1	JFEF	
N#Cc1ccc(Cn2cncc2CN(CCN2CCOCC2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1	40430865	IFKNNGQQPZYHEM-NDEPHWFRSA-N	498.631	2.738	30	1	JFEF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@+]([O-])(CCc4ccc(O)cc4)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5	1857576938	YYDSRBZTIAPIOR-FUINHWTBSA-N	464.518	2.614	30	1	JFEF	
COc1cc(=O)n(C)c2c(C(=O)N[C@@H](CCC(=O)O)C(=O)C=C(C)C)nc3ccccc3c12	2356875394	ZPPUCOCARALBOO-INIZCTEOSA-N	451.479	2.594	30	1	JFEF	
[N-]=[N+]=Nc1ccc(C(=O)NCCCCCC/C(=C\[C@H](N)C(=O)O)CP(=O)(O)O)c(O)c1	13834052	KYQJSCOXTARIDO-RZXPCSSPSA-N	455.408	2.530	30	1	JFEF	
CC(C)(C)NC(=O)[C@@H]1CCC[N+]12[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1	40875187	BZBJMWKSXLFSIE-BGOOGMHZSA-O	451.591	2.950	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1[C@H](C)CC	82236662	IFDMXBKTOHZQNS-PIPMEXSNSA-N	491.032	2.932	30	1	JFEF	
CC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95726888	ZSGAUWAHPFUYPA-JXQFQVJHSA-N	476.639	2.865	30	1	JFEF	
CC(C)C[C@H](S)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	261188281	YEXFSKCFFQBJBR-FDFHNCONSA-N	472.607	2.966	30	1	JFEF	
C=C(NNC(N)=S)[C@@H]1C(=O)OC(C)=C[C@]12c1ccccc1CCN2[C@@H](C#N)c1ccccc1	963198751	AJXNHFJGTXURTB-FBLLAGFSSA-N	459.575	2.933	30	1	JFEF	
CCC(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)CC1	1857656862	SPPMTELTLYJWIS-HRMYGOSUSA-N	495.555	2.842	30	1	JFEF	
C=C1CC[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]2C(=C)C[C@H](O)[C@H]1O	2356654780	KBKLBYIJUCULTB-SYIVLQCMSA-N	492.565	2.870	30	1	JFEF	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](Cc4cnc[nH]4)C(=O)N3[C@H]1Nc1ccc(Br)cc12	2356718806	GXPQEDBRIAXLLL-PCBBRVBVSA-N	470.371	2.716	30	1	JFEF	
CC(=O)Oc1c(O)c(C[C@H](C)O)c(O)c2c1[C@@]1(C)C[C@@H](OC(C)=O)CC(C)(C)C1=C(O)C2=O	95919420	ZLPMIHAVSWBSMF-JBGCUMCUSA-N	462.495	2.964	30	1	JFEF	biogenic,in-vitro
C=C1CC[C@@H](O)[C@H]2[C@@]1(C)[C@@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@](C)(O)[C@]2(C)/C=C/C1=CC(=O)OC1	139341263	QOZMHBZFSYXICY-NGVOLBCHSA-N	476.566	2.630	30	1	JFEF	
Cn1cc(-c2ccc(=O)n(CCOc3ccnc4cc(OCCCCCC(=O)NO)ccc34)n2)cn1	1857762772	UHZVQVQDXDCANZ-UHFFFAOYSA-N	492.536	2.716	30	1	JFEF	
C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C(CC[C@@H]3[C@]2(C)CCC(=O)[C@@]3(C)C(=O)OC)[C@H]1OC(C)=O	2356467398	OTERBTMTWQHNQT-HEDGWYKQSA-N	490.549	2.854	30	1	JFEF	
COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(N4CCOCC4)nc32)c1	4238875	MQACTXLMIUQQET-UHFFFAOYSA-N	454.490	2.619	30	1	JFEF	
COc1cc2c(=O)n(C[C@@H]3CCCO3)c(=O)n(C/C(O)=N/c3cccc(F)c3)c2cc1OC	34858422	PCTJFBNACHDROV-INIZCTEOSA-N	457.458	2.787	30	1	JFEF	
C=C1CC[C@@H]2C([C@@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@H]2C(=C)C[C@@H](O)[C@H]1O	49780444	KBKLBYIJUCULTB-UMPBZRBBSA-N	492.565	2.870	30	1	JFEF	
O=S(=O)(/N=C(\O)c1cncc(/C(O)=N/S(=O)(=O)c2ccc(F)cc2)c1)c1ccc(F)cc1	73167600	FSNGJQINSSIKCT-UHFFFAOYSA-N	481.458	2.747	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C	95713053	BXGAEJXKIUJUTL-PMAPCBKXSA-N	460.571	2.556	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccc2C(=O)O)Oc2ncc(C#CC3CC3)cc2C1=O	95715978	YSLCQOHPQKKJSC-HHJKRLRDSA-N	491.588	2.893	30	1	JFEF	
C=C1C[C@](Cn2nc(C)c(=O)n(C[C@]3(c4ccccc4)CC(=C)C(=O)O3)c2=O)(c2ccccc2)OC1=O	103284372	CJIVOWQMVXCCHX-NSOVKSMOSA-N	499.523	2.511	30	1	JFEF	
C[C@H]1C=C[C@H]2[C@H]1C[C@H]1/C=C\CC/C(O)=C3/C(=O)N[C@H](C3=O)[C@@H](O)CCNC(=O)/C=C/C=C/C[C@H]21	169292397	YVLAFZPZBWKPAA-XYGCHBRLSA-N	466.578	2.660	30	1	JFEF	
COCCOc1cc2ncnc(/N=C3\C(=O)C(OC)=CC(=O)[C@@H]3Sc3ccccn3)c2cc1OC	169719124	NAOPDUMTLSCJHY-HTETZYSCSA-N	494.529	2.974	30	1	JFEF	
C[C@H](O)[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@]4(O)[C@@H](C(=O)O[C@@H](C)[C@H]4C)[C@@H]3C2=CO1	535360649	LNHWUFUMZSBRBY-HUNNLLOGSA-N	450.915	2.724	30	1	JFEF	in-vitro
CCCCCCCCCCCC(=O)NCCCC(=O)N[C@H](CCC[C@@H](N)C(=O)O)C(=O)O	66113584	FTNNAQVNOZTWGK-RTBURBONSA-N	457.612	2.955	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	95795410	NAUONXSUQMPPJH-OARDWFSCSA-N	457.574	2.754	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	95874525	CKCTYAWHDSXKPY-PFBJBMPXSA-N	452.558	2.941	30	1	JFEF	
COc1ccc(F)c(-c2noc(COc3ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc3)n2)c1	169686485	PYIAERRORJFKAC-JOCHJYFZSA-N	493.513	2.705	30	1	JFEF	
N#Cc1nc(C(=O)NCCC(=O)O)c(O)c2cc(Cc3ccccc3)c(=O)n(Cc3ccccc3)c12	169710906	NXZGIUIIDCYKPF-UHFFFAOYSA-N	482.496	2.817	30	1	JFEF	
NC(=O)n1cc(NC(=O)N2C[C@H]3O[C@H]3[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ccccc21	225345058	DWLXOTAQYMLUML-NZSAHSFTSA-N	471.876	2.661	30	1	JFEF	
COc1ccc2c(c1)/C(=N\OC[C@@H]1CO1)c1c-2c(N2CCN(C[C@@H]3CO3)CC2)nc2ccccc12	473125672	RNVKVBSOGCRCSI-QAVSKUCASA-N	472.545	2.912	30	1	JFEF	
COc1cc([C@@H]2C3=C(NN/C3=C3\C=CC=CC3=O)C(=O)N2Cc2ccco2)cc(OC)c1OC	103753196	TUONUMSACDWIPD-BTZCDPCDSA-N	461.474	2.700	30	3	JFEF	
O=C(CCCSC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccccc1)NO	26821302	ZOJDPNBRNJRXAJ-SFHVURJKSA-N	494.411	2.883	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@]5(O)[C@@H](O)[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	42877472	LLALJIDXOPBDFG-NPTSYTKOSA-N	462.627	2.770	30	1	JFEF	
COc1cc(O)c2c(c1Br)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O	169332791	USDHTKSIWUPLBE-SAXCKTDFSA-N	455.301	2.609	30	1	JFEF	
CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](C4=C[C@H](O)OC4=O)C(=O)[C@H]4O[C@]43[C@]12C	299848530	KMGFDEJJTURBCE-MNLMMBSISA-N	498.572	2.670	30	1	JFEF	
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@@H]3[C@H](C[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]542)OC(=O)C=C[C@]13C	2356332715	JDBBJFOPZDNBDA-NQOARXKSSA-N	470.518	2.895	30	1	JFEF	
CN[C@@H](CCO)Oc1c2cc(cc1OC)CC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	2356372528	HBZIVGGOYXZWRG-HFZDXXHNSA-N	497.588	2.509	30	1	JFEF	
CC1(C)OC(=O)C=C[C@]2(C)[C@H]3[C@H](C(=O)C[C@@H]12)[C@]12O[C@H]1C(=O)O[C@@H](c1ccoc1)[C@@]2(C)C[C@H]3O	2356573302	ISIMZJJFYXBSQO-NHCZKEDYSA-N	456.491	2.505	30	1	JFEF	
C=C(CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)C(C)=CC)[C@@H](C1)N2C)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C	2356684733	VWKHLWKXXWUJID-AMAIVVMWSA-N	474.598	2.757	30	1	JFEF	
CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(C#N)c(C#N)cc3[nH]2)C(C)C)cc1	586933468	SLMGVINPOPZSGD-NRFANRHFSA-N	450.524	2.618	30	1	JFEF	
Nn1c(SCc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)nncc1=O	587897362	ZGXSBSOTUFTJEQ-UHFFFAOYSA-N	474.373	2.662	30	1	JFEF	
N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OCCCCOc1cc(cc2c1NC(=O)CC2)N3	1772610706	SASZUXRNQTXQCM-SFHVURJKSA-N	459.510	2.997	30	1	JFEF	
CC(=O)O[C@H]1CCC(C)=C[C@H]2OC(=O)[C@@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@@H](OC(C)=O)[C@@]12C	2356622437	GBZASDFVUGDNRC-VTDGMMEISA-N	490.549	2.947	30	1	JFEF	
Cc1ccc(CCNC(=O)[C@H](CCc2ccccc2)NC(=O)[C@@H](CC(C)C)C(=O)NO)cc1	27103605	DRHDCVWPJRCUCJ-PKTZIBPZSA-N	453.583	2.939	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)c1ccccc1	95708791	JOAAKWMYQICDLI-RLSLOFABSA-N	496.629	2.989	30	1	JFEF	
C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1ccc(S(C)(=O)=O)cc1	102807104	XXDRZQMHLFUODB-QSRNFUMQSA-N	491.562	2.916	30	1	JFEF	
CCN(CC)C(=S)N/N=C1\C(=O)N(CN2CCN(Cc3ccccc3)CC2)c2ccccc21	135986118	YKLNKRKVAKLUQE-RWEWTDSWSA-N	464.639	2.729	30	1	JFEF	
C[C@@](CCc1ccc(OCc2nc(Cc3cc(F)ccc3F)no2)cc1)(C(=O)NO)S(C)(=O)=O	169686478	UPVMIGQCQYPJTD-JOCHJYFZSA-N	495.504	2.759	30	1	JFEF	
CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1[C@H](O)c1cc(F)cc(F)c1	215766455	XFGSPMSYSZBTHN-OAQYLSRUSA-N	471.435	2.663	30	1	JFEF	
COc1ccc(Cc2nc3cc(C#N)cc(Br)c3[nH]2)cc1S(=O)(=O)N1CCOCC1	586957279	VOSQIHZQPYONPD-UHFFFAOYSA-N	491.367	2.817	30	1	JFEF	
O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cc2c(C(F)(F)F)nn3ccccc23)cc1	13982556	SXDMGWZDRWQMPS-DLBZAZTESA-N	462.428	2.584	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2	95735759	VKSOWNIUNHUMMN-SLSDLSHTSA-N	498.668	2.788	30	1	JFEF	
C[C@H]1C=C[C@H]2[C@H]1C[C@H]1/C=C\CC/C(O)=C3/C(=O)N[C@H](C3=O)[C@@H](O)CCNC(=O)/C=C/C=C\C[C@H]21	169292396	YVLAFZPZBWKPAA-SERRFBTHSA-N	466.578	2.660	30	1	JFEF	
CC(C)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	255259363	PJYYBCXMCWDUAZ-JXUXJRGZSA-N	464.643	2.739	30	1	JFEF	
CC=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C=C(CO)CCC=C(CC=O)[C@H]1OCC)OC(=O)[C@H]2COCC	2356528504	XSMADOOHQNZIPC-FADBTOOJSA-N	464.555	2.692	30	1	JFEF	
CC[C@H](C)CC(=O)O[C@@H]1OC=C(COC(=O)[C@H](OC(C)=O)C(C)C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(CO3)[C@H]12	2356529428	GWGCPLJQSZLBJE-OFKSQOKDSA-N	496.553	2.674	30	1	JFEF	
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@H]1Cc2cn(c3ccccc23)CCCCCCNC1=O	3811057	GCBPAPVOMPJQHK-NQIIRXRSSA-N	456.587	2.917	30	1	JFEF	in-vivo
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCc1ccccc1	13906916	PBUKUIIGUHJHQN-VABKMULXSA-N	469.651	2.922	30	1	JFEF	
CCN(C)c1ncc(C(=O)N(CCC#N)CCC#N)c(-c2cc(OC)c(OC)c(OC)c2)n1	82143919	HLQRQEUQOYPJKQ-UHFFFAOYSA-N	452.515	2.895	30	1	JFEF	
CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)C45CCC(CC4)CN5)c(F)c3)ccc2S1(=O)=O	169710024	IWDPYYJKNIFBCR-MHVXWQKQSA-N	482.581	2.710	30	1	JFEF	
CCN[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1	221884461	HSOQVIGHHZRMMJ-IFIJOSMWSA-N	484.504	2.862	30	1	JFEF	
C/C=C/C=C/C(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)CC/C=C/C)=C(O)[C@@]4(C)[C@@H]1[C@@H]1O[C@@]4(O)[C@H]3O[C@@]12O	255221248	JLAOAMULXDSRMN-WYYQMJDKSA-N	470.518	2.698	30	1	JFEF	
CO[C@@H]1C=CCCC=CC(=O)O[C@H](C(C)=C[C@H](C)C(=O)C=CCC2CC(=O)NC(=O)C2)[C@H](C)[C@@H]1O	2356475669	LQVKRWFHOOILCY-RTPIJMMZSA-N	487.593	2.967	30	1	JFEF	
CC=CC=CC(=O)[C@]12C(O)=C(C)C(=O)[C@](C)(O)[C@H]1[C@H]1C(=C(O)C=CC=CC)C(=O)[C@@]2(C)C(=O)[C@]1(C)O	2356501492	CDXVBNMKICCDER-QUZSPCJZSA-N	496.556	2.939	30	1	JFEF	
COC(=O)[C@@H]1[C@@H]2O[C@@]23[C@@H]2CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@@H]1c1ccc(=O)oc1	2356697866	UMGJKZRLZZGINX-HPOJGNBBSA-N	458.551	2.772	30	1	JFEF	
CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@H]3C[C@@H]4C=CC(=O)C5=C(O)[C@@H](CCNC(=O)CC=C[C@H]4[C@H]3C=C[C@@H]21)NC5=O	2356796843	NOCMGYGZSVTNCQ-WSCQCDIWSA-N	478.589	2.804	30	1	JFEF	
C#Cc1c(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)ncn1CC	29040929	NUTQCENVKDJPDR-UHFFFAOYSA-N	471.565	2.916	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccncc1	95725836	GBSPMNJQHJTANM-WZOHSFFVSA-N	483.634	2.744	30	1	JFEF	
CC(=O)OC[C@@]12C=C[C@@H](C)[C@](C)([C@@H]3C[C@@H]4[C@@H](OC[C@@H]4OC(C)=O)O3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1	103294971	KXVDORLXFIQSAA-GDCPRNAFSA-N	492.565	2.552	30	1	JFEF	
C=C(C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C)C(C)C	257505434	OQDKHYZVFZGSRC-XDUDYKFRSA-N	476.654	2.905	30	1	JFEF	endogenous,in-man
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356518751	AYIFDTLEURDAHR-MXPZIMPJSA-N	486.605	2.610	30	1	JFEF	
C[C@@H](C[C@@H](COC(=O)CCC(=O)O)NC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO	13558896	STDLDNSJNOVMBK-RDJZCZTQSA-N	458.467	2.517	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@@H](O)[C@]34CC[C@H]5[C@@H](C[C@H]6O[C@]67[C@@H](O)C=CC(=O)[C@]57C)[C@@H]3CC[C@H]24)C1	42808406	JAQPZFGKYMQWIT-KYBJKPRYSA-N	484.589	2.832	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95712260	WFULVDFWQAKLIX-NMMYMHLASA-N	478.593	2.867	30	1	JFEF	
CN1Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4NC5CCC4CC5)c(F)c3)ccc2S1(=O)=O	169709135	SVTGEWLDLCDWFZ-SKSZBOKFSA-N	482.581	2.708	30	1	JFEF	
C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)C(C)=CC)[C@@H]1C[C@@H]2O[C@]2(C)C(=O)[C@H]1OC(=O)C(C)=CC	2356410590	PCVNWLLLIYHKJV-BPBFDTGDSA-N	464.555	2.567	30	1	JFEF	
COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)O3)c1	95701799	ZUMAXLOXVUNOOH-RRQZXNHTSA-N	491.588	2.579	30	1	JFEF	
CC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95726906	ZSGAUWAHPFUYPA-IMWIBFENSA-N	476.639	2.865	30	1	JFEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO	95795167	LTPPVAHCAPZBBO-QQNWGBJXSA-N	457.574	2.754	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC(C)C)cc3)[C@@H]2C1	95798055	IRXZHCSWAUUJQY-ZEVJAHDQSA-N	466.603	2.752	30	1	JFEF	
C=C[C@](C)(O)CC[C@H]1C(C)=C[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2OC(C)=O)[C@H]2[C@](C)(C=O)CCC[C@]12C	238782043	JFXTVJUGZGARGJ-ZILPBDKQSA-N	494.625	2.686	30	1	JFEF	
CO[C@@H]1C[C@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](OC(=O)c2ccccc2)[C@H](C)O1	254201637	UPVTZWFGRUWONI-ZQEOTTOMSA-N	451.453	2.676	30	1	JFEF	
N#Cc1ccc(CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cc(Cl)c(O)cc2O)nc1	1857748952	TWVZEXBMLXOBCM-HXUWFJFHSA-N	462.893	2.901	30	1	JFEF	
COc1cc(C(=O)CSC2=NNC(=C3C=CC(=O)C=C3)N2C[C@@H]2CCCO2)ccc1NC(C)=O	100548524	DZADEVSGGHYLHA-IBGZPJMESA-N	482.562	2.831	30	3	JFEF	
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	72266263	IXTCZMJQGGONPY-LDBXCILUSA-N	468.537	2.981	30	1	JFEF	in-man
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1	255213605	GRKSPXDGNSOVDH-FWPZIRHQSA-N	486.605	2.610	30	1	JFEF	
C=CCn1c(=Cc2ccccc2OC)c(O)nc(=Cc2cc(Br)ccc2F)c1=O	299854678	AYRBTFLTNKMNTI-UHFFFAOYSA-N	457.299	2.703	30	1	JFEF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(C#N)cc2[nH]1	586934457	BXNUCBJRUOIBKD-MRXNPFEDSA-N	452.945	2.542	30	1	JFEF	
C[C@H](O)Nc1cc(Cl)ccc1/C=N/NC(=N)N/N=C/c1ccc(Cl)cc1N[C@@H](C)O	653729610	VDWOHTVUFVQRBP-RNYRPDPNSA-N	452.346	2.976	30	1	JFEF	
COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CCC1=CCNC(N)=C1)C(=O)c1cccc(CC(C)C)c1C2=O	2356834569	KCQZQHQVLDOLON-NSOVKSMOSA-N	494.588	2.754	30	1	JFEF	
C=CCOC(=O)N[C@H](Cc1ccccc1)[C@@H](O)CN1C[C@H](C)Cc2ccccc2S1(=O)=O	72126022	OPKGUPWPWTVCRP-QIJUGHKUSA-N	458.580	2.754	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1[C@@H](C)CC	82236005	BLGRBQSIEVWYKJ-HARLFGEKSA-N	470.614	2.587	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95700055	MQVORCNLQMAHNV-PWHSHALESA-N	476.639	2.721	30	1	JFEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(C)=O)[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	95912802	UUUYXKIXDUNIEG-JZIBYMBPSA-N	476.566	2.750	30	1	JFEF	biogenic,in-vitro
N#Cc1ccc(/C=C/C(=O)N(C2CCCC2)[C@@H]2C(=O)NC(=O)N(Cc3ccccc3)[C@@H]2N)cc1	206890885	GAOPSSJAIXHJNA-YNBDVOJHSA-N	457.534	2.748	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@]3(O)[C@@H]4C[C@@H](O)[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	255200843	BRUVTAOWMQDMJB-ILCNGVLRSA-N	488.621	2.594	30	1	JFEF	
CC(C)c1nn(C)c2c1[C@]1(NCC2)C(=O)C=C(CO)O[C@H]1CN1CCC(Cc2ccccc2)CC1	962918956	OFHVQXDPOASPPI-LSYYVWMOSA-N	478.637	2.683	30	1	JFEF	
CC(C)[C@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	2356370671	CCKVCMQVDJEZBL-NUYVRQFTSA-N	478.670	2.985	30	1	JFEF	
C=C1C[C@@H]2C(=O)N(Cc3ccccc3)C(C(=O)OCC)(C(=O)OCC)[C@H]1N2C(=O)OC(C)(C)C	13828858	BQYWXIXYGJWIGM-MOPGFXCFSA-N	472.538	2.828	30	1	JFEF	
CC(C)C[C@H]1C(=O)N[C@H](C(=O)Nc2ccccc2)CCCCNC(=O)OCCC[C@@H]1C(=O)NO	26579090	TUXNXHXUXJGQEC-ZCNNSNEGSA-N	476.574	2.584	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cncnc1)O2	95715186	BJCXWCSSLCQSEQ-YOSAUDMPSA-N	465.598	2.621	30	1	JFEF	
Cc1ccc(-c2noc(COc3ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc3)n2)cc1	169686505	ZHIDBEZSNHHPGN-JOCHJYFZSA-N	459.524	2.865	30	1	JFEF	
C=C1C[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C(=O)[C@H](O)[C@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OCC)C(=O)[C@]12C	2356549025	OTOPJMIRVXJOPK-JAVYHNIISA-N	488.577	2.594	30	1	JFEF	
C=C1CC[C@H](O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(=O)CCC)[C@](C)(O)[C@]2(C)C=CC1=CC(=O)OC1	2356782176	CZVDOSTXFXGDEB-MORMXGSLSA-N	476.566	2.774	30	1	JFEF	
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cccc(N)c3)nc2)C(=O)O)CCCC1	13859927	JWMDFQIWVHWBES-SFTDATJTSA-N	484.622	2.826	30	1	JFEF	
COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)C2CC2)O3)c1	95701794	ZUMAXLOXVUNOOH-MHPIHPPYSA-N	491.588	2.579	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95703259	MFCYQBDDFOMPEZ-PNCHPQGNSA-N	485.606	2.862	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccc1F)O2	95714719	ROYAUFBBXZCIOU-XLNZFTOWSA-N	469.557	2.571	30	1	JFEF	
N#Cc1cccnc1N1CCN(C(=O)c2cccc([C@@H](O)c3nnc(O)c4ccccc34)c2)CC1	653780415	XDHIKOVGCSINSB-HSZRJFAPSA-N	466.501	2.646	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@]2(C)C3=C(C[C@@H]2O)[C@@H]2C[C@@H]4O[C@]45[C@H](O)[C@H](O)CC(=O)[C@]5(C)[C@H]2CC3)C1	2356499107	RYLWKUXPXHPXJX-JDVZQXDPSA-N	486.605	2.610	30	1	JFEF	
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(C)CC[C@]314	26938973	HNILKBVMVGBUJQ-UXWNPHPLSA-N	487.512	2.570	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95708912	ULLSTWRFAGHMOM-SKPFHBQLSA-N	463.578	2.764	30	1	JFEF	
C[C@@H]1C[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@H]4[C@H](CC[C@]23C)[C@@]2(C)C(=O)C=CC[C@]2(O)[C@@H]2O[C@H]42)OC(=O)[C@@H]1C	119265003	SPZVPSAUINZULS-MHOCESOZSA-N	488.621	2.546	30	1	JFEF	in-man
CCCC(=O)O[C@@H]1[C@H](C)[C@@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(=O)C[C@@H]2[C@@H]2C(C)(C)[C@@]12OC(=O)CCC	169693516	DSQFKUKVDCXORL-QISUDNHBSA-N	490.593	2.673	30	1	JFEF	
C=C1C[C@H](O)[C@H](O)C(=C)CC[C@H]2C([C@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@H]12	238760134	KBKLBYIJUCULTB-PNGJEWJSSA-N	492.565	2.870	30	1	JFEF	
COc1cccc(/C=N/c2c(C#N)nc(O)nc2NS(=O)(=O)c2ccc(C)cc2)c1OC	64527798	TWVYUTUXCDFAPL-FSJBWODESA-N	453.480	2.931	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2	95708994	IDAFVMWGMKMZNI-TYBLODHISA-N	492.620	2.795	30	1	JFEF	
Cn1c(N)c([C@H](c2ccc(C#N)cc2)c2c(O)c3ccc4ccccc4c3oc2=O)c(=O)n(C)c1=O	103237002	OOAFWTNFOGRDGG-LJQANCHMSA-N	480.480	2.683	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@H]1CCC1=C[C](N)NC=C1)C3	2356864200	VBIOKTWOYLHTBB-UNVFRBQDSA-N	481.525	2.862	30	1	JFEF	
COCC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1	13440711	FODLAGUBVKDEIZ-UHFFFAOYSA-N	497.367	2.730	30	1	JFEF	
Cc1cc2cc(N/C(C[N+](=O)[O-])=N\[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1	28564515	QUTQZUUWYJIYES-IBGZPJMESA-N	455.515	2.832	30	1	JFEF	
CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCC#N)OCC	82211069	GSWNOHLIUMNRCQ-RBUKOAKNSA-N	457.508	2.849	30	1	JFEF	
CO[C@@H]1[C@H](C)O[C@H](OC[C@@]23C[C@H]4[C@H](CC[C@H]4C)[C@@]4(C#N)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)[C@@H](O)[C@@H]1O	253848523	AFOUVXGKYMQQDN-QEOPMSBDSA-N	489.609	2.734	30	1	JFEF	
CCn1c(SCC2=CC(=O)[C@]3(CO2)NCCc2c(C(=O)O)cccc23)nc2ccccc2c1=O	963125862	VBQXEBVGHXDLSO-RUZDIDTESA-N	477.542	2.731	30	1	JFEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@@]1(COC3=O)[C@@H](COC(C)=O)C(C)(C)CC[C@H]1OC(C)=O	2356485631	NTUFNQHMUNCGDR-UDCSSIIZSA-N	490.549	2.544	30	1	JFEF	
C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@@H]1CCCN1C(=O)[C@@H](CC=C)CC(=O)NCCO	61948656	UJHXKNYJAPBSQD-FUDKSRODSA-N	474.573	2.786	30	3	JFEF	
CC(C)=CCC/C(C)=C\CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@@H]3CC[C@@H]12	137290421	WJEJAUNPLGBEGH-KSCOVXBQSA-N	488.625	2.984	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(CNc4ccccc4C)nn3)CC(=O)[C@@]21C	169349883	OJOPYKKQIBWQOP-HLYWBWRHSA-N	450.539	2.978	30	1	JFEF	
C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)c1cn(-c2ccc(C#N)c(C(F)(F)F)c2)nn1	299818785	AJRYKDXSKKYVCO-SFHVURJKSA-N	454.405	2.978	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4[C@H](O)[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356389142	JDXYJGMBBZUXJW-YGIFBYOOSA-N	486.605	2.610	30	1	JFEF	
CC1(C)O[C@](O)(C[C@]23C[C@]45C[C@]4(C[C@@H]2O3)[C@H](c2ccoc2)OC5=O)C[C@@H]1[C@@]1(C)C=CC(=O)O1	2356590704	YQAXJVKANJHQPH-PJYRMCSNSA-N	456.491	2.951	30	1	JFEF	
C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2C[C@@H]2O[C@]23CC=CC(=O)[C@]13C)[C@H](O)C[C@@](C)(O)[C@](C)(O)C=O	2356788196	WNCJLIJFOKOWMU-BPWFWJCUSA-N	468.590	2.965	30	1	JFEF	
C=C1[C@H]2[C@H]3O[C@H]([C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O)[C@](C)(OC(=O)CCC)CC[C@H](O)[C@](C)(O)[C@H]3O	2356798331	PEDZLWDSCICEBN-FWJRIQRVSA-N	482.614	2.519	30	1	JFEF	
COC(=O)c1c(NC(=O)[C@H]2S/C(=N\C3CCCCC3)C(C(N)=O)=C2N)sc2c1CCCC2	104089218	BSBMHYJURPIVPA-YEUWRSSNSA-N	476.624	2.897	30	3	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95712153	DWRMQAPFHVFCQV-REHUZNOOSA-N	499.633	2.630	30	1	JFEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](O)C[C@]57[C@H]2[C@H](OC(C)=O)[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@@H]3[C@H]7N4C6	2356470247	ULBJMFAWRDNRAM-GXJGKRHASA-N	455.595	2.932	30	1	JFEF	
COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(Cc3ccc4c(c3)OCO4)C=C2C1=O	13817109	TVURCYGXYIOZHV-AREMUKBSSA-N	479.485	2.742	30	3	JFEF	
C=CCSc1ncccc1C1=NN(CC(=O)N(CCC(=O)OCC)Cc2ccco2)C(=O)C1	82153885	RTLYWIBZKWJFBL-UHFFFAOYSA-N	470.551	2.871	30	1	JFEF	
C/C=C/C=C/C(=O)[C@@]12C(O)=C(C)C(=O)[C@@](C)(O)[C@@H]1[C@H]1/C(=C(O)/C=C/C=C/C)C(=O)[C@]2(C)C(=O)[C@@]1(C)O	255201853	CDXVBNMKICCDER-BZXKZVMBSA-N	496.556	2.939	30	1	JFEF	
C#CCNC(=O)C[C@@H]1c2[nH]c(=Nc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356722912	SWUQAVJPVVLIME-OFHXDSJMSA-N	453.608	2.864	30	1	JFEF	
CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(S(=O)(=O)N3CCN(C=O)CC3)cc2)c1	34358378	GFTDHCVLTGNLMG-DEOSSOPVSA-N	482.606	2.586	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(C#CC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95711958	MLSJCVGYVMMRSC-SELNLUPBSA-N	476.639	2.865	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@H]1CN(C)Cc1cccnc1	95728532	RGECYGPGWWJCEO-WOVHNISZSA-N	485.588	2.624	30	1	JFEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1n1cc(CNC2=CC(=O)c3ccccc3C2=O)nn1	103154289	FCMCLALNSGOKIL-AREMUKBSSA-N	480.480	2.857	30	1	JFEF	
CC1(C(=O)N2CC(C#Cc3ccc4c(=O)c(-c5ccc(NS(C)(=O)=O)cc5)coc4c3)C2)COC1	169700862	GUDHSCQDNRLCFB-UHFFFAOYSA-N	492.553	2.678	30	1	JFEF	
CC(=O)Oc1c(C)cc2c(c1O)C(=O)C(C1=CC(=O)c3cc(C)c(OC(C)=O)c(O)c3C1=O)=CC2=O	238738851	JODPOMYHTFZNTK-UHFFFAOYSA-N	490.420	2.876	30	1	JFEF	
N#C[C@@H]1CNC(=O)[C@]12c1cccnc1CCN2C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1	963584036	RYLKCVWSSIQWDB-MZNJEOGPSA-N	493.445	2.823	30	1	JFEF	
COc1cc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)NCCC#N)c([N+](=O)[O-])cc1OC	4041879	GTGINPQEQYRWCX-RBBKRZOGSA-N	467.482	2.800	30	1	JFEF	
CCCc1c(OC[C@H](O)COc2cccc(NC(=O)C(=O)OCC)c2C#N)ccc(C(C)=O)c1O	31394219	YVWIVKLECIZSHZ-MRXNPFEDSA-N	484.505	2.739	30	1	JFEF	
CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(C)=O)C[C@@]1(C)N	45286715	FTBFZQJKXDHDFM-WBXJAQJHSA-N	458.490	2.696	30	1	JFEF	
CC(=O)/C=C/CNC(=O)CN1C(=O)[C@@H](CNCC(C)C)N=C(c2ccccc2)c2ccccc21	73258826	FQBRWDIDFLYSJY-JJNABOQBSA-N	460.578	2.746	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3cccc(F)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95818348	DAPNQLPTKYNUDR-GLDPYIMESA-N	496.583	2.890	30	1	JFEF	
C=C1C[C@H](O)[C@H](O)/C(C)=C\C[C@H]2C([C@H](OC(C)=O)[C@@H](C=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@H]12	238769162	VFJIIFXMPRKDFM-KQZYTMPPSA-N	492.565	2.870	30	1	JFEF	
C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@H]2C	2356585320	LYWMAFSRXYNSJO-MPFYAHKESA-N	460.611	2.546	30	1	JFEF	
CC/C(=N\c1cc(Cl)cc2nc(N3CCN(C)CC3)c(N3CCN(C)CC3)nc12)N(C)C	26172791	XJLLYCBIPMSOAH-LKUDQCMESA-N	459.042	2.788	30	1	JFEF	
CCCCO[C@H]1C[C@@H](C(=O)NCCC#N)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198833	LALZJBZHINAEER-FKBYEOEOSA-N	470.570	2.604	30	1	JFEF	
C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCCCC1)O2	95703248	PFFMDVLFLZXIRO-AZXNSQLWSA-N	457.615	2.546	30	1	JFEF	
CC(=O)OC[C@@]12C(=O)[C@@H](OC(C)=O)[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CCC[C@]21CO1	103292269	AIMIIOGSQMPDDU-GLKDLLASSA-N	460.479	2.523	30	1	JFEF	
Cn1ncc(NC(=O)c2nc(-c3cc(C#N)ccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1	169699496	RPSFQQDRBUXBMH-HUUCEWRRSA-N	472.525	2.654	30	1	JFEF	
CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1	197682824	ZJVCOZGAILQSJE-BMRFZXAMSA-N	463.578	2.902	30	1	JFEF	
C=C[C@](C)(CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(CO)CCC[C@@]12C)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	255286037	YWTWSEHHNNPIGL-VFNXZECBSA-N	470.647	2.521	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@]3(O)[C@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@@H]4CC[C@@]32C)C1	257441990	IBJZGHYOMSKIJB-APOYSTAJSA-N	486.605	2.514	30	1	JFEF	endogenous,in-man
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O[C@@H]5OC[C@@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356643969	NUEYXLIGUBUGOA-RRLXBUPYSA-N	450.616	2.626	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](C)[C@@]2(O)[C@H](C=C(CO)C[C@H]3C(=O)C(C)=C[C@H]32)[C@H]2C(C)(C)[C@@]21OC(=O)C(C)C	2356816899	DFHAFZIZPJQODZ-NCIAHAQXSA-N	460.567	2.593	30	1	JFEF	
CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N(C[C@@H]4CCCO4)C(=O)[C@H]3CC[C@@H]12	8035901	WJEJAUNPLGBEGH-GOCLPMRQSA-N	488.625	2.984	30	1	JFEF	
CN(C)S(=O)(=O)N(Cc1ccccc1F)[C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1	28815821	PAQDMKCGSFNNPL-OAQYLSRUSA-N	482.585	2.671	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95702059	OAVXYRMNHNLVHA-CZSZKKDXSA-N	492.682	2.965	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)Cc1ccncc1	95771854	FZYGVVWLLPUFTP-UZINWLIJSA-N	485.588	2.624	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@](C)(O)[C@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1	119262198	XSDOAUFXJBFVLE-VSNLSJCYSA-N	486.605	2.707	30	1	JFEF	in-man
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CCN(S(=O)(=O)Cc2ccccc2)CC1	222090731	JDVSTCQNFSAAKR-UHFFFAOYSA-N	478.578	2.960	30	1	JFEF	
CN(c1ncc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cc1C#N)[C@@H]1CCOC1	1772612643	LWBOAGSIACUAGI-JOCHJYFZSA-N	472.553	2.606	30	1	JFEF	
C=CCn1c(=S)n([C@@H]2O[C@@H](COCc3ccccc3)[C@H]3OC(C)(C)O[C@H]32)c2nc(N)[nH]c(=O)c21	27102182	WCFFEGMKDGDZJE-CNVJLJKISA-N	485.566	2.658	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1Cc1cccc(C(N)N)c1)C3	85594126	OWVSZJWTHVFBSU-LGVUCKNBSA-N	494.544	2.749	30	1	JFEF	biogenic,in-vitro
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2	95716615	LSCYCCPXYPDMSB-SKPFHBQLSA-N	478.593	2.549	30	1	JFEF	
C=C1[C@H](OC(C)=O)[C@@]23[C@@H](OC(C)=O)[C@@H]1CC[C@@H]2[C@@]12CCCC(C)(C)[C@@H]1[C@@H](OC(C)=O)[C@]3(O)OC2	238754218	VOVXHSYTZHSKDD-DSEORVOCSA-N	476.566	2.909	30	1	JFEF	
CCS(=O)(=O)N[C@H]1CC[C@](C/N=C2/NS(=O)(=O)c3cccc(OC)c32)(c2ccccc2)CC1	473112039	CJQQFOJFFTZBPF-RXAXNXDRSA-N	491.635	2.554	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCc3c(C)n[nH]c3C)C(=O)[C@]12C	2356762831	WUDVWBJQILZGKX-XMMPIXPASA-N	451.479	2.698	30	1	JFEF	
C#CCN(Cc1ccc2nc(Cl)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	27652382	VKSTVORHLVUVDG-LJQANCHMSA-N	496.907	2.676	30	1	JFEF	
CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1C	104343244	UUVQHHZFPSYZIJ-IRLDBZIGSA-N	472.630	2.955	30	1	JFEF	
CCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	118933998	BQEJAAIPKDQEPV-UZJUSUPOSA-N	466.521	2.949	30	1	JFEF	
C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@@](O)(CO)C[C@H](C)C[C@@H](C)CC)CC[C@@H]1C	169313691	CDUXJTBXTOQGFF-WNJMTGRYSA-N	464.599	2.715	30	1	JFEF	
CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(CC(=O)O)cc3)n2)CC1	218407695	KYZUAOWEMYTNAI-UHFFFAOYSA-N	482.541	2.993	30	1	JFEF	
C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1	218660940	GXNMNFHBLIOQPC-KXBFYZLASA-N	451.380	2.761	30	1	JFEF	
C=C1[C@H]2[C@@H](O[C@H]3CC(=O)O[C@]4(C)COC(=O)C[C@@H]4[C@]32C)[C@H](OC=O)[C@@]2(C)[C@H](c3ccoc3)C[C@H]3O[C@]132	255269638	TURHVLPKQIWXPP-IYBKBSAYSA-N	498.528	2.681	30	1	JFEF	
C=CCOc1ccc2c(c1)[C@@](O)(CNS(=O)(=O)c1cccc(Br)c1)CCO2	1857555431	XNGQVJAEAYRTTA-IBGZPJMESA-N	454.342	2.963	30	1	JFEF	
C=C(CC[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CO	2356589123	ASXJPYBLHOPGBL-ZCPDJIJASA-N	480.686	2.634	30	1	JFEF	
CC(=O)[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@@H]4C=CC(=O)C5=C(O)[C@@H](CCNC(=O)CC=C[C@H]4[C@H]3C=C[C@@H]21)NC5=O	2356796845	NOCMGYGZSVTNCQ-XJDILSMJSA-N	478.589	2.804	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	61922731	NPKKQNUCBGIJKV-IXFSTUDKSA-N	479.581	2.890	30	3	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95712265	WFULVDFWQAKLIX-DCLXLUIPSA-N	478.593	2.867	30	1	JFEF	
CCCC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1	95796949	YGJZTJCUYCBWQH-HWBMXIPRSA-N	452.576	2.506	30	1	JFEF	
CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(C(C)(C)O)nc3)n2)CC1	204988243	WPNFPXDRZKUKAP-UHFFFAOYSA-N	483.573	2.988	30	1	JFEF	
COCCOCOCC#Cc1ncccc1C#CC[S@@](=O)c1c(F)c(F)c(F)c(F)c1F	1857639108	HVSITGVFFQHDES-JGCGQSQUSA-N	473.419	2.925	30	1	JFEF	
CC(C)CCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C[C@@H]2C1=O	1857764741	PDUDNXSQRGZGMJ-HSZRJFAPSA-N	474.561	2.950	30	1	JFEF	
COC(=O)[C@@]12O[C@]1(CC(CO)=C(C)CCC1=C[C](N)NC=C1)C(=O)c1cccc(CC(C)C)c1C2=O	2356835791	BRZISANLYXDSLL-VSGBNLITSA-N	493.580	2.915	30	1	JFEF	
Cc1ccc(S(=O)(=O)/N=C(\O)OCCC[C@@H](C)NC[C@H](O)c2ccc(O)c(O)c2)cc1	27711821	VDIFKRZJVCTOQV-QRWLVFNGSA-N	452.529	2.517	30	1	JFEF	
C[C@H](S)C(=O)NCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	27990125	JMSJKAZJFPCPAD-NYHFZMIOSA-N	459.015	2.502	30	1	JFEF	
COc1cc(Nc2ncc3ccn(-c4cccc(C(=O)NCC#N)n4)c3n2)cc(OC)c1OC	36348722	QZFWIGVKYRKNAV-UHFFFAOYSA-N	459.466	2.838	30	1	JFEF	
N#CCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	82197203	SSYTZTBJKLPPFF-DNQXCXABSA-N	492.576	2.562	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95702710	JVWBMMUGMQSWHS-WOIUINJBSA-N	479.643	2.658	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2	95794327	MUPJZISYOSPTRD-FBLLAGFSSA-N	498.668	2.644	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95797876	SHFJLLGNFUOVQL-IBGGVINMSA-N	480.520	2.626	30	1	JFEF	
C#CCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)c1ccc(F)c(C(F)(F)F)c1	96174887	JXZQFRXISQUMLA-IBGZPJMESA-N	498.454	2.787	30	1	JFEF	
CNC(=O)NCC#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1	199077767	OJVALAFYQWPUGQ-UHFFFAOYSA-N	459.554	2.637	30	1	JFEF	
CN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3F)cc21	219307651	LJUVJDUKKVZRFZ-AIDSWVIKSA-N	450.489	2.842	30	1	JFEF	
C=C1C[C@H]2O[C@@H]([C@@H]3[C@@H]2C(C)=C[C@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@@]2(C)O[C@@]1(O)C[C@H]2OC(C)=O	2356437464	SYJPWVKJMBTNBD-PWOIUZNGSA-N	492.565	2.595	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23[C@H](O)C=C[C@@](C)(O)C1=O	2356717431	RERIIFVZOREWKX-NGSWOCHLSA-N	465.590	2.587	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	2356740908	UFLLAIAWPSWXOC-JKISNFFISA-N	489.613	2.518	30	1	JFEF	
Cn1cncc1CN1C[C@@H](N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	13644643	GQLZRVHYGCXHSR-QHCPKHFHSA-N	499.600	2.904	30	1	JFEF	in-vivo
COc1ccc(Cc2c([C@H](OC)c3ccc(OC)cc3)nc(/N=C3\NC(=O)N(C)C3=O)n2C)cc1	14611952	SRROYASXVQDWLI-OAQYLSRUSA-N	477.521	2.976	30	1	JFEF	biogenic
NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccc(-c2ccccc2)cc1	28387268	GVCPMBOWJLPEMU-DQEYMECFSA-N	487.604	2.505	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CCN(C)C[C@H]3C(=O)NO)cc2)c2ccccc2n1	58648969	UJCQVXJYOKSWGB-FDDCHVKYSA-N	483.590	2.969	30	1	JFEF	
Cc1ccc(S(=O)(=O)N(C)CCN(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O	73162757	XJBMZNNAAOKRSK-UHFFFAOYSA-N	464.971	2.694	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95716754	YSLQAZIAGPBNQE-DNRQZRRGSA-N	492.682	2.821	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(C#N)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95728426	WCHXJBHBWWINKY-IEGUWTFLSA-N	485.606	2.862	30	1	JFEF	
CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@@]3(C)[C@H](C4=C[C@@H](O)OC4=O)C(=O)[C@H]4O[C@]43[C@]12C	299848531	KMGFDEJJTURBCE-WZKNCZLGSA-N	498.572	2.670	30	1	JFEF	
C[C@@H](C=C[C@@H](C)[C@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=C[C@H]4O[C@@]3(CC[C@@]21CO)[C@]1(C)[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@]41O	2356434278	KCWMAERAWOWNNR-LRMBDMLZSA-N	486.605	2.698	30	1	JFEF	
C=C[C@](C)(O)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@H]1OC(=O)C=CC(C)=C[C@H](CO)CCO	2356546027	WWPCIPLSEBENOX-XWOBKLQRSA-N	450.572	2.863	30	1	JFEF	
CC(C)NC[C@H]1CCc2cc(/C=N/NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2N1	29392336	BSKWKDLENQEFJS-CNPYVQQSSA-N	476.515	2.540	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccncc1	95725833	GBSPMNJQHJTANM-ZYLNGJIFSA-N	483.634	2.744	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	119311606	IBJZGHYOMSKIJB-UESCROODSA-N	486.605	2.514	30	1	JFEF	in-man
Cc1c(/N=N/c2ccc(Cl)cc2)c(C)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N	254209890	YPPXRESMIKWDBD-WINKWIOXSA-N	464.931	2.747	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC1CCOCC1	1772605370	ANNHQLAGJSDZJL-HXUWFJFHSA-N	466.517	2.722	30	1	JFEF	
CC1(C)O[C@H](CC(=O)O)[C@]2(CO)[C@@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	2356321641	HFNBWQLGRFZSQW-OANBTQARSA-N	488.533	2.658	30	1	JFEF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4O[C@@H]4C(C)(C)[C@H](O)CC[C@]3(C)[C@H](O)[C@H]2[C@@H]1OC(=O)c1ccccc1	2356405960	JIFJHBCUJIKSJP-INCZQWBXSA-N	472.578	2.504	30	1	JFEF	
CC[C@H](C)[C@H](O)[C@H](C)C(=O)O[C@@H]1CC(CC(=O)[C@H]2[C@@H](O)CCC[C@H]2C)=C(C)C(=O)[C@]1(C)O	2356426437	YRAPWMYACXYABW-IPTFBSNFSA-N	452.588	2.738	30	1	JFEF	
Cn1cncc1[C@@](O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1ccc3c(c1)OCO3)c(=O)n2C	14955680	JSIKSPRXXVOKDE-HHHXNRCGSA-N	479.496	2.947	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O	95703115	RFBFKJWIMZCTJL-YTZAWJCFSA-N	497.617	2.862	30	1	JFEF	
C[C@H]([C@@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	255271864	UPEZCKBFRMILAV-PBNHZVQDSA-N	464.643	2.739	30	1	JFEF	
CC[C@@H]1O[C@@]12[C@@H](O)O[C@@H]([C@H](C(=O)c1cc([C@@H](OC)C(C)C)c(O)c(C=O)c1O)C(C)C)C[C@H]2O	2356712915	RZDDSTARNVCULQ-BYGIHVEBSA-N	480.554	2.725	30	1	JFEF	
N#Cc1ccccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1	71341103	WUEANMGDSFAGIX-TWJOJJKGSA-N	469.541	2.927	30	1	JFEF	
CCNC[C@@](O)(CCCCC[C@@H]1CC[C@@H]([C@@H]2CC[C@@H](O)[C@H](C)N2)[C@H](CC=O)C1)CC(=O)O	85488133	DPFPZXRVXHBHNL-HCENPMPGSA-N	454.652	2.875	30	1	JFEF	biogenic,in-vitro
COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)[C@@](C)(CO)[C@@H]1C[C@@H]3O	85594330	BLYISEBTSCBMSM-IMZAKLINSA-N	490.637	2.987	30	1	JFEF	
C=C1CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@@H](O)/C=C(\COC(=O)C[C@@](C)(O)CC(=O)O)CC[C@H]1O	15146642	ICNPMMJYCAZGAD-NGBACDEASA-N	482.614	2.727	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95701664	SORAKSLUMICNPC-DNVFCKCGSA-N	476.639	2.721	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@@H]1CN(C)CC1CCCCC1	95703253	PFFMDVLFLZXIRO-UECWXEIQSA-N	457.615	2.546	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95725912	KJONWMNTULJFHP-XQBPLPMBSA-N	479.643	2.657	30	1	JFEF	
C#Cc1cccc(Nc2ncnc3cc4c(cc23)N(C(=O)/C=C/CN2CCOCC2)CCO4)c1	103270795	LKWYXKBTCVQGAD-QPJJXVBHSA-N	455.518	2.969	30	1	JFEF	
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@H](C)[C@]23O)C1=O	205407417	JAMGGIDPOXFRAM-IKGBOUJRSA-N	466.574	2.753	30	1	JFEF	in-vitro
Cn1nccc1[C@H](O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC3(O)CCCC3)cc1-2	219511876	FDQJGGADZKROJZ-NCOUDYQVSA-N	475.524	2.692	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)Cc1cccnc1	95708500	LCFZWTHLHXGWJN-WOVHNISZSA-N	485.588	2.624	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95711164	JTZDMLRAOLJWAM-JXQFQVJHSA-N	461.562	2.570	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCN(C)[C@H](C)C3)c(F)c2)c1C#Cc1ccc(N)nc1	148562222	GNWPMXRHOMBDCN-QGZVFWFLSA-N	458.541	2.998	30	1	JFEF	
Cc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)C[C@@H]2CN)cc1	473145584	BKNUPCPHNKNLGV-HNHDNGQOSA-N	497.502	2.793	30	1	JFEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@H](C)O)=C3C2=CN1CCO	2356411960	CZNRWTXPKFAZAT-SUAKZCRRSA-N	475.969	2.938	30	1	JFEF	
C=C[C@](C)(CC[C@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@H]2CC[C@@]1(C)O)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	2356593157	YWTWSEHHNNPIGL-AKBZEUBSSA-N	470.647	2.521	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356643089	GRKSPXDGNSOVDH-AWHSPLPESA-N	486.605	2.610	30	1	JFEF	
C=C1CC[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]2C(=C)C[C@@H](O)[C@H]1O	2356654779	KBKLBYIJUCULTB-PLMZHKRZSA-N	492.565	2.870	30	1	JFEF	
COCCN1C=C2C(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C=C2C=C1CCCC(=O)OC	13816864	QAKFKPWABDLQKL-QHCPKHFHSA-N	459.520	2.815	30	3	JFEF	
N#Cc1c2c(c(-c3cccs3)n([C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCc1ccccc1-2	17260795	SIMXXVPFGGJRMS-GXPUJQSHSA-N	482.583	2.556	30	1	JFEF	
CC(C)NC[C@@H]1CCc2cc(/C=N/NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c([N+](=O)[O-])cc2N1	29392333	BSKWKDLENQEFJS-RSFOSLOZSA-N	476.515	2.540	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@H]1CN(C)Cc1cncnc1	95729922	FHOVSKLEAOEHJO-RRQZXNHTSA-N	486.576	2.762	30	1	JFEF	
CC(=O)O[C@@H]1[C@@H]2O[C@@]23[C@@H]2C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@@H]1c1ccc(=O)oc1	2356456605	KWAUEUQHUYWWTO-NAXAMDQSSA-N	458.551	2.771	30	1	JFEF	
CC1=C(CO)C[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O	2356475690	MLJUARZYFNAFGC-KNWCTSAWSA-N	488.621	2.548	30	1	JFEF	
C=C(C)C(=O)CC[C@@H](C)[C@H]1CC[C@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CCC(C)=C[C@@]12C	2356800688	RDBHVMQWIPRIFR-MUQSLQIXSA-N	480.642	2.896	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@@H](OC(=O)[C@]4(C)O[C@H]4C)[C@@H]12)[C@@H](OC(=O)[C@H](C)CC)[C@H]1O[C@@]31C	523041975	ZJRIOUREULEGSG-YNLSUNRDSA-N	460.523	2.639	30	1	JFEF	biogenic
CCCCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCN(C)CC3)nc21	1857586814	XQWUVQCEGRUELT-CMDGGOBGSA-N	464.574	2.509	30	1	JFEF	
C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C(CC[C@@H]3[C@]2(C)CCC(=O)[C@@]3(C)C(=O)OC)[C@@H]1OC(C)=O	2356467399	OTERBTMTWQHNQT-RUQMAPPUSA-N	490.549	2.854	30	1	JFEF	
C[C@@H](S)C(=O)NCC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1	27990121	JMSJKAZJFPCPAD-QRQCRPRQSA-N	459.015	2.502	30	1	JFEF	
CS(=O)(=O)/N=C(\O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1ccc(F)cc1	28766906	HGPOYRVZNWSWBP-HOCCLMTMSA-N	483.558	2.720	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@]2(O)[C@]43C)C1	43552860	JHGQZOZYOJZSAH-HTNNWKMKSA-N	484.589	2.833	30	1	JFEF	
O=C(C#Cc1ccccc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5	45289993	AUEDLHXOLUMDQZ-FQYQUSJJSA-N	468.553	2.701	30	1	JFEF	
N#CCNC(=O)[C@@H](Cc1ccc(I)cc1)NC(=O)OCc1ccccc1	82065687	CTDALBFDONOCJR-QGZVFWFLSA-N	463.275	2.768	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(C(=O)CCC(F)(F)F)CC1	222087055	JILWGJUHCXJGAA-UHFFFAOYSA-N	467.427	2.834	30	1	JFEF	
C[C@H](CO)NC(=O)C1=Cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2OC1	587884492	MREAFHNFQLAVID-OAHLLOKOSA-N	473.356	2.977	30	1	JFEF	
C/C=C(/C)C(=O)O[C@@H]1C(C)=C[C@@]23O[C@@]2(C[C@@H](C)[C@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@H]1OC)C2(C)C	1857626991	BIIDYFNATFTPQL-DLLFPYSLSA-N	462.583	2.586	30	1	JFEF	
Cc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F	1857769796	MGPRPDLGSONHLQ-SBUREZEXSA-N	461.526	2.852	30	1	JFEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@]4(O)[C@H](C)[C@H](C)OC(=O)[C@@H]4[C@H]3C2=CO1	2356540086	LNHWUFUMZSBRBY-VVZUPNHSSA-N	450.915	2.724	30	1	JFEF	
CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]2(C)[C@@H](O)C[C@H]1O	8214904	MGQUMSFBIYXTTE-ASMNFUPNSA-N	460.567	2.977	30	1	JFEF	in-vitro
C/C(=C\c1ncc([S@](=O)c2ccccc2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	27521754	MJXZFFIJRTXRRQ-OXENZTEESA-N	491.606	2.546	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(c3nc4ccccc4n3C)CC2)cc1	28816890	GFRCZBUEHADXTC-UHFFFAOYSA-N	496.589	2.541	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN(C(=O)c3ccc(C)cc3)C2)cc1	28951499	LEMMSOIQHPOJRA-VWLOTQADSA-N	484.574	2.599	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CC1CC1)O2	95728800	QINRKYVOKOFJKB-MSYCTHLASA-N	455.599	2.958	30	1	JFEF	
O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)N(O)C(=O)[C@@H]2C(=O)NCc1ccc(F)cc1	169349198	FEXNVXBOAUKZPO-QFIPXVFZSA-N	461.449	2.779	30	1	JFEF	
CCn1c(N=CN(C)C)c([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c(O)nc1=O	587581933	JSKFIMZCEOOMPX-UZLBHIALSA-N	450.451	2.599	30	1	JFEF	
C=C1[C@H]2[C@H](OC(C)=O)[C@@H]3C[C@@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)CC[C@H]1O)C3(C)C	14720895	ZHOHEGNIMUDUCA-XMXZDNJHSA-N	478.582	2.852	30	1	JFEF	biogenic
C(C#Cc1ncnc2c1ncn2[C@H]1CCCCO1)#Cc1ncnc2c1ncn2[C@H]1CCCCO1	26001430	XQOQAHXLPIPOFP-WOJBJXKFSA-N	454.494	2.767	30	1	JFEF	
CNC(=O)Nc1cc(SC)cc(N/C(O)=N/S(=O)(=O)c2cc(C)c(CCOC)s2)n1	71332511	FMRLGOFZVHBMIH-UHFFFAOYSA-N	473.602	2.828	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95700052	MQVORCNLQMAHNV-SELNLUPBSA-N	476.639	2.721	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CCOCC2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	95710168	HTUSBOZARLPSMZ-OHUGHZGNSA-N	490.666	2.575	30	1	JFEF	
CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	118933149	SDWSIAIUEHHIIK-JXDRHNSYSA-N	452.494	2.559	30	1	JFEF	
N#Cc1cc(-c2ccnc(Nc3cnn(CCN4CCOCC4)c3)n2)ccc1OC1CCOCC1	146448177	YVRJIQLODAYFSS-UHFFFAOYSA-N	475.553	2.845	30	1	JFEF	
NC(N)=NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@H]1CCc2cc(O)ccc21	148465211	RBPMEBGHTHSYIG-LOSJGSFVSA-N	499.615	2.866	30	1	JFEF	
Cc1cc(C#N)cnc1C(=O)Nc1cc([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c(F)cn1	167732750	VAFUDQUXHDFJQT-RBUKOAKNSA-N	450.396	2.972	30	1	JFEF	
N#C[C@H](Cc1ccc(-c2cnn(CC3CCOCC3)c2)c(F)c1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219315336	YMORABQOPNMDEV-GHCZAOPSSA-N	469.536	2.946	30	1	JFEF	
N#C[C@H]1C[C@@H](N2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1	221118162	DVVWSGQIUQPLJA-XUWXXGDYSA-N	496.515	2.958	30	1	JFEF	
O=C(O)CCN1C(=O)COc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc21	587884879	UESKSPGYGVJUIW-UHFFFAOYSA-N	461.301	2.904	30	1	JFEF	
CN[C@H](C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2ccc3c(cnn3C)c2)n1	1772624015	LMNLBOFXCQQZHK-MRXNPFEDSA-N	479.548	2.567	30	1	JFEF	
C/C(=C1/C(=O)C[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1	1857564448	WQTWUCNTUVQWEO-PSVGPMSISA-N	484.589	2.627	30	1	JFEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C(C5OCCO5)=C[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2	13781878	JEGCPDDRRGXOFD-ZYLIIYOASA-N	472.534	2.660	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95663673	NPKKQNUCBGIJKV-BSRJHKFKSA-N	479.581	2.890	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(OC)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95702796	UIVFTWDDRSITEY-XLNZFTOWSA-N	479.577	2.579	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@H]2CO[C@]3(O)C[C@H]4[C@@H](C[C@H](O)C5=CC=CC(=O)[C@@]54C)[C@@H]4CC[C@]2(O)[C@]43C)C1	2356527958	PXDXIMCPTJCYRN-SULMCAHASA-N	484.589	2.593	30	1	JFEF	
COC(=O)C=C[C@]12COC(C)(C)[C@@H]1C(=O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	2356694852	LDDPNRPNOHWFQH-RTUBBKKWSA-N	498.528	2.730	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NC[C@H]3COc4ccccc4O3)C(=O)[C@]12C	2356765138	TWHCABRHIZBTRV-KUNJGFBQSA-N	491.496	2.998	30	1	JFEF	
CC#CCn1c(N2CCC[C@@H](N)C2)nc2cnn(Cc3ccc(C#N)c4ccccc34)c(=O)c21	29045176	MUFOTJYSFCKGKD-HXUWFJFHSA-N	451.534	2.617	30	1	JFEF	
Oc1ccc(CCNc2nc(N/N=C/c3ccc(Cl)cc3)nc(N3CCNCC3)n2)cc1	45229721	VXGKYFMTTJZAIU-CVKSISIWSA-N	452.950	2.741	30	1	JFEF	
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCO)c(OC)c2)ccc1OCCO	49067338	AGFIBCPJCYYAPX-FCXRPNKRSA-N	456.491	2.701	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1CC(C)C	82235808	GKWZEGHHQCWDRK-FCHUYYIVSA-N	470.614	2.587	30	1	JFEF	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95797132	RFRREKCMRAAOSC-KYPHJKQUSA-N	470.504	2.824	30	1	JFEF	
C[C@H]1[C@@H](C)OC(=O)[C@@H]2[C@H]3C4=COC(/C=C/[C@@H](C)[C@@H](C)O)=CC4=C(Cl)C(=O)[C@@]3(C)O[C@]12O	142315627	LNHWUFUMZSBRBY-RKSAXAETSA-N	450.915	2.724	30	1	JFEF	
Cc1cccc2nc([C@H](C)Nc3ncnc(N)c3C#Cc3cnccn3)n(-c3cncc(F)c3)c(=O)c12	219074581	OWMAPIJURQTCDB-INIZCTEOSA-N	493.506	2.963	30	1	JFEF	
CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1CNC(=O)C1CCC1	220010121	VTKZDLYXUBFYRI-UHFFFAOYSA-N	450.514	2.759	30	1	JFEF	
CCC=CCC=CC[C@]1(O)C=C(Br)C(=O)C1=C[C@@H](O)[C@H](O)CCCC(=O)OC	2356566806	VBOZWGQLSKGGMY-OPYAIIAOSA-N	457.361	2.873	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)C=CC=CC=CC=CC=C[C@H]2O[C@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	2356644135	UIINQEVAMDOHAP-OBUQGEKMSA-N	455.551	2.951	30	1	JFEF	
C=C1[C@]2(C(=O)OC)[C@H](OC(C)=O)C(=O)[C@]1(C)C[C@@H]1C(C)=C3C(=CC[C@@]12C)C(C)(C)OC(=O)[C@@H]3O	2356719029	MZDDZQHJGYVFIB-BLCBKRCBSA-N	472.534	2.592	30	1	JFEF	
CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@]2(C)O[C@]2(C)[C@H](O)[C@@H]3C=CC[C@H](C)C1=O	2356853858	RKAAAUXLURSKIV-HJERSHQRSA-N	479.573	2.666	30	1	JFEF	
CC(=O)OC[C@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@@H]1CC[C@@H](OC(C)=O)[C@@]21CO1	14973693	UWRDCNVTKORVMI-SUWZYGRNSA-N	460.479	2.523	30	1	JFEF	
CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)NCC#N	82065523	WWULBRVXFDACFS-PMACEKPBSA-N	455.559	2.774	30	1	JFEF	
N#CCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82209704	NOOACSIQFYFNCP-VXKWHMMOSA-N	470.570	2.509	30	1	JFEF	
O=C(Nc1ccccc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95866339	VVQLWWMGDRPEQA-USZFVNFHSA-N	452.514	2.684	30	1	JFEF	
O=C1C=C(n2cc(CNC3=C(Br)C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21	103269109	YLJOKDHOHHJDFB-UHFFFAOYSA-N	489.285	2.974	30	1	JFEF	
CCC(O)(C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O)CC	220193773	JYYCAZDDTFMHEW-FQEVSTJZSA-N	473.529	2.983	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C	253688699	BYZCJOHDXLROEC-SDSWFCOSSA-N	459.514	2.655	30	1	JFEF	
CCOCCCNC(=O)[C@@H]1[C@@H]2[C@H]1CC[C@]21c2ccc(B3OC(C)(C)C(C)(C)O3)c3c2CCN31	963160616	SEDDXVBTXNGQDS-JVDWHEDZSA-N	452.404	2.756	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@H]2CO[C@]3(O)C[C@H]4[C@@H](C[C@@H]5O[C@@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@]2(O)[C@]43C)C1	2356517421	JHGQZOZYOJZSAH-SSFAAVPVSA-N	484.589	2.833	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](C)CCC[C@@](C)(OC(C)=O)[C@H]3CC[C@@](C)(O3)[C@@H](O)C[C@H]12	2356709224	TUPKWCKPSBAMQW-CTMXHUNPSA-N	452.544	2.846	30	1	JFEF	
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	61922510	SVHDJHXOVPVBNZ-WCJKSRRJSA-N	495.580	2.832	30	3	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccc(F)cc1)O2	95708338	UMRAQKUNEBUMBT-GLDPYIMESA-N	469.557	2.571	30	1	JFEF	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4C)C[C@H]23)cc1	95874120	MQIXLZJMWPJVMP-MZKUHISZSA-N	468.619	2.606	30	1	JFEF	
C#CCN[P@@](=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Cl)cc1	96933418	XZIIIYZJDBUYFQ-AIIGAZMVSA-N	498.795	2.722	30	1	JFEF	
CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)c(F)c2)ccc1C#N	169709111	PESMPBFESLYXPO-SKSZBOKFSA-N	480.565	2.849	30	1	JFEF	
C[C@@H]1C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)S[C@@H]1CCOC1=O	299841532	OJRPWVDDBGJONP-SFCUOTODSA-N	496.572	2.858	30	1	JFEF	investigational
CS(=O)(=O)N1CCN(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1	587895394	CEHDHDYNLJTOJV-UHFFFAOYSA-N	480.417	2.785	30	1	JFEF	
C=C1CCN(C(=O)[C@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1	1857630834	IDYCVAWGTBFQGN-HSZRJFAPSA-N	468.548	2.704	30	1	JFEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccc(Cl)s4)CC3)nc21	1911584029	DJHJEXUTFGTESQ-MYYYXRDXSA-N	493.948	2.969	30	1	JFEF	
CC(=O)O[C@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)[C@H](O)C[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@]23O[C@@H]13	2356642432	GZNLDYYHFCFJOU-MCDVZLHLSA-N	458.551	2.771	30	1	JFEF	
CC[C@H](CC[C@H](O)C[C@H](CCc1ccc(O)c(OCCC=O)c1)OC(C)=O)CNC(=N)NC	2356752242	UDYUVSNRKAVWEN-GIVPXCGWSA-N	465.591	2.525	30	1	JFEF	
N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCCN3CCOCC3)cc1NC(=O)N2	28826102	HQNMDQYPAFRLHZ-UPHRSURJSA-N	480.525	2.811	30	1	JFEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]3O	95918634	STGHKRVRVKZACG-PIYVKWPESA-N	476.566	2.750	30	1	JFEF	biogenic,in-vitro
Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3[C@H](C(=O)NO)[C@@H]4CC[C@H]3O4)cc2)c2ccccc2n1	1772657614	WQWVTFKKGIYLJY-KEZOAJOQSA-N	497.573	2.794	30	1	JFEF	
C=CCOc1c(OC)cc(/C=N/NC(N)=S)c2c1CN1CCc3cc4c(cc3[C@@H]1C2)OCO4	1857645035	ZHADOZYRFGHPPP-PBWVZGNXSA-N	466.563	2.811	30	1	JFEF	
C=C1[C@H]2[C@H](OC(C)=O)CC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H](OC(C)=O)[C@@]3(C)O[C@H]3[C@@H]2O[C@H]1O	2356307807	URSNRAUXXIOGIJ-XLUUQROMSA-N	492.565	2.905	30	1	JFEF	
C=C(C)[C@H](NC1=N[S@@](=O)N=C1Nc1cccc(C(=O)N(C)C)c1)c1ccc2c(c1)OCO2	2356704835	JXBGXYGHJPUWCY-GTJUCTONSA-N	453.524	2.825	30	1	JFEF	
CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@@]2(C)[C@@H](O)C[C@H]1O	8214902	MGQUMSFBIYXTTE-IVSJWCEBSA-N	460.567	2.977	30	1	JFEF	in-vitro
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C	82236707	KMIJSJQEXTVXKR-PZJWPPBQSA-N	477.005	2.542	30	1	JFEF	
N#Cc1ccc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c(=O)n4ccccc34)CC2)cc1	95561695	XXODCMADFJBDQF-AHWVRZQESA-N	485.588	2.527	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95716827	QGCSULGXLRXSEW-REHUZNOOSA-N	499.633	2.774	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95727631	WPVOVTUFIPLPCH-RHGYRFJNSA-N	479.552	2.709	30	1	JFEF	
Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(C#CCN2CCN(C)CC2)cc1Cl	117314978	CLOBAMHBWVBOPE-UHFFFAOYSA-N	470.426	2.743	30	1	JFEF	
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)OC[C@@H]1OCC(F)(F)F	169702983	FVAAHYRLUYIRSN-QFBILLFUSA-N	451.380	2.852	30	1	JFEF	
CCCN1CC(=O)N2[C@@H](C)c3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C[C@@H]2C1=O	1857656927	PNSCXVKMXNVVCY-KSFYIVLOSA-N	460.534	2.875	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356482570	QJHBFAPCBZSCME-POTIJZNSSA-N	462.627	2.770	30	1	JFEF	
C[C@H]1[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@@H](C)C(=O)[C@](C)(O)CC=C[C@H]3[C@H]2O[C@@]12C	2356661531	FMJRYCBPDIIEAZ-WLYKJMFNSA-N	481.589	2.745	30	1	JFEF	
C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@H](C)[C@@H]2[C@@H]1O	2356835370	KREWRPLNGIVAFU-OOFKNDIKSA-N	467.610	2.975	30	1	JFEF	
CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3[C@@H]2O[C@H]2C[C@H](C)C1=O	2356875004	ZYDFGQLETLUQKA-IBXWTVCZSA-N	479.573	2.762	30	1	JFEF	
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2/C1=N\C1CCCCC1	104188713	CXWYFFNTQZQYEL-MEJGKHGUSA-N	480.609	2.818	30	3	JFEF	
COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)OC(C)(C)C)ccc3C[C@@H]2C(=O)NO)cc1	3939389	PBJWRLBRUGJQMR-LJQANCHMSA-N	477.539	2.663	30	1	JFEF	
CCOC(=O)/C=C/C(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1	70463345	YJYSHOADPNSQGD-RDKOQUGISA-N	452.507	2.717	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@H]1CN(C)Cc1cncnc1	95703235	FQVLGWQHTQSKDH-RRQZXNHTSA-N	486.576	2.762	30	1	JFEF	
CC(=O)N(C)C[C@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95726900	ZSGAUWAHPFUYPA-AXHZCLLHSA-N	476.639	2.865	30	1	JFEF	
Cc1cccc2nc([C@H](C)Nc3ncnc(N)c3C#Cc3cnccn3)n(-c3cccnc3)c(=O)c12	219079346	CSAMWHWVAIRHTB-KRWDZBQOSA-N	475.516	2.824	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@@H]2O[C@@]23[C@]2(C)[C@@H](OC(C)=O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2CC[C@@]13C	253979170	CDTMPWYDQKWYFT-ITLWGSIWSA-N	476.566	2.992	30	1	JFEF	
CC(C)(C)NC(=O)[C@@H]1CCC[N@@+]12[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1	299806885	BZBJMWKSXLFSIE-NPNXHEJNSA-O	451.591	2.950	30	1	JFEF	
CC(C)=CC(=O)O[C@@H]1C=C[C@@](C)(CC[C@@H](O)C(C)(C)O)CC=C(CO)C(=O)C=C[C@@]1(C)O	299808035	GFAQUYIQNBAVAL-OVSMBABESA-N	450.572	2.538	30	1	JFEF	
C=C(C[C@H](C)CC)O[C@@H]1OC=C(CO)[C@@H]2C[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@@](O)(CO)[C@@H]12	2356434081	DDSHTOMOYNUVQR-XQVLDDMUSA-N	474.550	2.876	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@@H](C)c3nnc4ccccn34)C(=O)[C@]12C	2356763649	PHFISFDRBPZRKJ-WHDAMIPWSA-N	488.500	2.962	30	1	JFEF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	61898722	FNIHZEJUYPUUAP-OAQYLSRUSA-N	457.939	2.739	30	3	JFEF	
CCCCCS(=O)(=O)c1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1	26156912	WODBFBOROSSRGR-UHFFFAOYSA-N	452.587	2.874	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@H]2CC[C@@H]3[C@]2(C)CC[C@H]2[C@@]3(O)[C@H]3O[C@H]3[C@@]3(O)CC=CC(=O)[C@]23C)C1	96929745	XASCZTPBIYRCCL-PGAPCWPDSA-N	486.605	2.610	30	1	JFEF	
CS(=O)(=O)N1CCC[C@H](Nc2nc(NC3CCC(C#N)CC3)ncc2-c2cnc3[nH]ccc3n2)C1	169266965	QJWRQIVEMXYWAK-JCYILVPMSA-N	495.613	2.745	30	1	JFEF	
CC=C[C@H]1O[C@]1(C)c1cc(=O)c2c(CC(=O)O)cc3c(c2o1)C(=O)c1c(O)ccc(O)c1C3=O	2356463032	MAUMGBVGKFVQCP-BZQUYTCOSA-N	462.410	2.797	30	1	JFEF	
CC[C@@H]1[C@H](C)C[C@H]2[C@@H]3C[C@@H]4C=CC(O)=C5C(=O)N[C@@H](C5=O)[C@@H](O)CCNC(=O)C=CC[C@H]4[C@H]3C=C[C@@H]21	2356766048	GVTUJXRGYOLNJB-LLWVDXGPSA-N	494.632	2.986	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H]2CO[C@@]3(O)C[C@H]4[C@@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@]2(O)[C@]43C)C1	255221036	JHGQZOZYOJZSAH-HCIPOQHFSA-N	484.589	2.833	30	1	JFEF	
CNC(=O)c1cc(C2(C#N)CCC2)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O	1857595356	QNUCCYVBZDQUMB-UHFFFAOYSA-N	480.340	2.966	30	1	JFEF	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@H]2[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@H](CO)N12	95868446	CSLNUMFRHDPNID-UNCTUWKVSA-N	486.593	2.641	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C\C=C\[C@H]2O[C@H]3C[C@@H](C)O[C@H]3[C@@H]2O)C(=O)N1C	257553729	UIINQEVAMDOHAP-IHMMYSASSA-N	455.551	2.951	30	1	JFEF	endogenous,in-man
CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(Br)cc(C#N)cc4[nH]3)cc2)CC1	586956827	VFUFKSRUBLKLLQ-UHFFFAOYSA-N	488.367	2.717	30	1	JFEF	
C=CCOc1c(OC)cc(/C=N/NC(N)=S)c2c1CN1CCc3cc4c(cc3[C@H]1C2)OCO4	1857645036	ZHADOZYRFGHPPP-ZKAWIHBPSA-N	466.563	2.811	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C=C[C@](C)(O)C(=O)[C@H](C)CC=C[C@H]3[C@H]1O	2356515968	HJBKBQBBQXJUTM-JSZDTHAZSA-N	463.574	2.555	30	1	JFEF	
CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@@H](OC(C)=O)[C@@]21CO1	31862338	UWRDCNVTKORVMI-ZGLICGSESA-N	460.479	2.523	30	1	JFEF	
C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@](O)(CO)C[C@@H](C)C[C@@H](C)CC)CC[C@@H]1C	72110826	CDUXJTBXTOQGFF-JHXQMQDSSA-N	464.599	2.715	30	1	JFEF	
C=CCN(Cc1ccccc1)C(=O)[C@H]1N(Cc2ccc(OC)cc2)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3C=C[C@@]12O3	100264532	BQHVFGDSMGQLNG-UROAJPKYSA-N	488.540	2.645	30	1	JFEF	
CC1=C(CO)C[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC1=O	238734295	LGYRZWXQCIGKHT-MEZCUPPISA-N	486.605	2.516	30	1	JFEF	
CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4nc(C#N)c(C#N)nc4[nH]2)cn3C2CC2)CC1	587172896	PDMCJTAOQIPRRW-UHFFFAOYSA-N	483.511	2.694	30	1	JFEF	
C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](C)NC(=O)[C@H](CC=C)CC(=O)NCCO	61948651	UCHRNQREFKRATF-CEWLAPEOSA-N	462.562	2.689	30	3	JFEF	
C#CCOc1ccc(CCNC(=O)[C@H](NS(=O)(=O)N(C)C)c2ccc(C(C)C)cc2)cc1OC	29126493	JIAVORFYNOPBBV-XMMPIXPASA-N	487.622	2.627	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(CC)c3ccc(C(=O)O)cc23)C(=O)O)cc1	40975220	PUPDDLPRSSGEEM-OAQYLSRUSA-N	484.530	2.736	30	1	JFEF	
Cn1cnc(S(=O)(=O)N(CCN(Cc2cncn2C)c2ccc(C#N)cc2)Cc2ccoc2)c1	64548746	KPXJXSTWTXEDPF-UHFFFAOYSA-N	479.566	2.516	30	1	JFEF	
O=C(Cc1cccnc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1	95875638	BVEYOELXLRZLHX-UNCTUWKVSA-N	473.617	2.732	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccn4)cc3)[C@@H]2C1	95875775	AZWFIUQRPLHDTE-VJGNERBWSA-N	452.558	2.941	30	1	JFEF	
CNc1nc(C)c(-c2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)ncc2C#N)s1	103291570	YKBWHMMFNLYZNJ-UHFFFAOYSA-N	484.611	2.502	30	1	JFEF	
COc1cc(OC)c([C@H](N)C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878249	UEFAPMSXJLXXNM-FQEVSTJZSA-N	451.306	2.805	30	1	JFEF	
CN1C(=N)N[C@@]2(c3cc(-c4ccc(F)c(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O	1857772374	RJJQIYMTQCGTNB-AOMKIAJQSA-N	465.489	2.683	30	1	JFEF	
CC[C@H](C)C(=O)O[C@@]12[C@@H]([C@@H]3C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]4[C@@]3(O)[C@@H](C)[C@H]1OC(C)=O)C2(C)C	2356337440	VLQRBYYAEZBEJX-ZQZKDIQOSA-N	474.594	2.983	30	1	JFEF	
COC(=O)CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)N(c3ccc(CO)cc3)C=C2C1=O	13817219	OVQWHTRCOLSPIM-RUZDIDTESA-N	451.475	2.510	30	3	JFEF	
CCCCCCCCCCCC(=O)NCCCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O	66113582	FTNNAQVNOZTWGK-MOPGFXCFSA-N	457.612	2.955	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95700054	MQVORCNLQMAHNV-SFYKDHMMSA-N	476.639	2.721	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95713603	DCIXMLKRQFLQTH-WATLYSKOSA-N	492.620	2.946	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95725913	KJONWMNTULJFHP-JQVVWYNYSA-N	479.643	2.657	30	1	JFEF	
CC[C@H](C)[C@@H](O)[C@@H](C)C(=O)O[C@H]1CC(CC(=O)[C@H]2[C@@H](O)CCC[C@H]2C)=C(C)C(=O)[C@@]1(C)O	203526700	YRAPWMYACXYABW-HBRKYENGSA-N	452.588	2.738	30	1	JFEF	
CC[C@@H]1O[C@]12[C@H](O)C[C@@H]([C@@H](CC(C)C)C(=O)c1cc(C(=O)C(C)C)c(O)cc1O)O[C@H]2O	238757030	FWPFZMADMUWTLG-UILUQBHZSA-N	450.528	2.797	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]12C	253688697	BYZCJOHDXLROEC-PQKZQIBHSA-N	459.514	2.655	30	1	JFEF	
COc1c(N2CCN(CC/C(C)=N/O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	72116419	RDFZOTBKBPWJOS-XHCMJAMOSA-N	460.506	2.933	30	1	JFEF	
CC1(C)CC[C@H](O)[C@@]2(CO)[C@]13C=CO[C@]2(CCC1=CC(=O)OC1)[C@@]1(C)C#CCCC(=O)O[C@@H]3C1	85542153	JNVSFOMZCKLWNW-UBMZVWCKSA-N	470.562	2.798	30	1	JFEF	biogenic,in-vitro
CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(=O)NO)cc5)cnc4cn3)cc2)CC1	1857644410	CQPDKJQEKIKEFC-UHFFFAOYSA-N	456.506	2.570	30	1	JFEF	
C(=C/c1ccc(-c2cn3cc(/C=C/C=N/NC4=NCCCN4)ccc3n2)cc1)\C=N\N=C1NCCCN1	27436586	PNAOGXRKKNMJNZ-YTOWEMSJSA-N	494.607	2.877	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95699887	FREIDSZYMCYVTM-STWLZBDKSA-N	485.650	2.990	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95702711	JVWBMMUGMQSWHS-XQBPLPMBSA-N	479.643	2.658	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)CC1CCOCC1	95710163	HTUSBOZARLPSMZ-RLSLOFABSA-N	490.666	2.575	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95729910	FHOVSKLEAOEHJO-MPCDZSKCSA-N	486.576	2.762	30	1	JFEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1n1cc(CNC2=CC(=O)c3ccccc3C2=O)nn1	103154293	FCMCLALNSGOKIL-SANMLTNESA-N	480.480	2.857	30	1	JFEF	
N#C[C@H](Cc1ccc(-c2csc(C(=O)N3CCOCC3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219313862	GNRZSULABSHVGF-USKVXJDGSA-N	482.581	2.718	30	1	JFEF	
CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1	1857645133	ZLKYLYYFMYEWEU-UHFFFAOYSA-N	452.534	2.943	30	1	JFEF	
CC=CC=CC(=O)[C@]12C(O)=C(C)C(=O)[C@](C)(O)[C@@H]1[C@H]1C(=C(O)C=CC=CC)C(=O)[C@@]2(C)C(=O)[C@]1(C)O	2356501493	CDXVBNMKICCDER-XHZPBQKPSA-N	496.556	2.939	30	1	JFEF	
C=C1C[C@H]2[C@](C)(CC(=O)[C@H]3C(C)(C)C(=O)CC[C@]32C)[C@H](C(=O)OC)[C@@]1(C)C(=O)[C@@](C)(O)C(=O)OC	2356761638	SRZXYFCAKRTTNY-XTECODGWSA-N	490.593	2.842	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2	95716626	LSCYCCPXYPDMSB-REHUZNOOSA-N	478.593	2.549	30	1	JFEF	
C=C(CC[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO	2356589122	ASXJPYBLHOPGBL-VKQITNQGSA-N	480.686	2.634	30	1	JFEF	
CN(C)S(=O)(=O)/N=C(\Nc1cccnc1)N[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)(C)C	13588826	YWEVIYPMZGZZOP-GOSISDBHSA-N	466.995	2.701	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	33650040	RUVPNJSJTWTANE-UZKPJURASA-N	486.605	2.754	30	1	JFEF	
CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)[C@@H](C)S)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	34803231	LCNWKJSQAZGQOZ-ZJMJOCHXSA-N	472.607	2.822	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2	95714135	KGVUWEXAXXKJAO-DCLXLUIPSA-N	499.633	2.774	30	1	JFEF	
C=C1[C@@H](O)CC[C@]2(C)[C@@H]1[C@H](OC(C)=O)[C@@H]1C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C	101313522	ZHOHEGNIMUDUCA-FJFDHSDVSA-N	478.582	2.852	30	1	JFEF	
CCNC[C@@](O)(CCCCCCC[C@@H]1C=CN2[C@@H](C)[C@H](O)C[C@H]([N+]3=CC=N[CH+]3)[C@H]2C1)CC(=O)O	103573011	LXMZDDXLNCOZLA-PPSGPYSESA-N	476.662	2.545	30	1	JFEF	biogenic,in-vitro
CCN1CCN(C(=O)c2c(/C=C3/C(=O)ON=C3C(F)(F)F)c3cc(F)ccc3n2C)CC1	474609852	WGCYZPXXLJJMKQ-RVDMUPIBSA-N	452.408	2.954	30	1	JFEF	
Cc1cccc2c1C1(CCN(CC(=O)NCC#N)CC1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963904031	NEVXGGKHMQSKCM-LJQANCHMSA-N	470.570	2.562	30	1	JFEF	
C=C1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@H](O)[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@H](O)[C@@H]1O	2356455387	QVAMWKCTDITKHT-QHUVOCIVSA-N	460.611	2.546	30	1	JFEF	
C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@H]3[C@](C)(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CCC[C@@]23C)O1	2356673926	RWOAZASDEROKIH-BNCGSAKMSA-N	468.631	2.539	30	1	JFEF	
COc1cc([C@H]2C3=C(NN/C3=C3\C=CC=CC3=O)C(=O)N2Cc2ccco2)cc(OC)c1OC	103753202	TUONUMSACDWIPD-HWYOBBEWSA-N	461.474	2.700	30	3	JFEF	
CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	8035871	WJEJAUNPLGBEGH-CONCMWQPSA-N	488.625	2.984	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)C(=O)c1ccccc1	95708795	JOAAKWMYQICDLI-ZYLNGJIFSA-N	496.629	2.989	30	1	JFEF	
CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@@]4(OC(=O)Cc4ccccc4)C[C@H](C)[C@@]23O)C1=O	100309317	JAMGGIDPOXFRAM-ULOKHAENSA-N	466.574	2.753	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356593494	LYTPPHMBCJHGQC-KKTCOJHXSA-N	488.621	2.690	30	1	JFEF	
CS(=O)(=O)c1ccc(-c2cc(/C(CCCO[N+](=O)[O-])=N\O)nn2-c2ccc(C#N)cc2)cc1	13560546	YSBJMLMTXNXDMI-CLCOLTQESA-N	469.479	2.981	30	1	JFEF	
COc1ccc(Cn2cc(Cc3ccc(OC)c(OC)c3)nc2/N=C2/NC(=O)N(C)C2=O)cc1	40411420	IAZXKPUWJIHMFV-UHFFFAOYSA-N	463.494	2.760	30	1	JFEF	biogenic
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95699325	NHNAKVCBFPADLA-YCRNBWNJSA-N	470.614	2.893	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95703113	RFBFKJWIMZCTJL-LLJLJFOGSA-N	497.617	2.862	30	1	JFEF	
COc1ccc(C#Cc2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccccc5)C[C@@H]34)cc2)cc1	95866320	DYIHOLPIVYCNJT-UNCTUWKVSA-N	466.537	2.906	30	1	JFEF	
O=C1Nc2ccc3ncsc3c2[C@H]1/C=N/c1ccc(S(=O)(=O)NCCc2cnc[nH]2)cc1	169685153	AOYAZNJAIYPNSU-GENGVREBSA-N	466.548	2.979	30	1	JFEF	
COC(=O)CC1=C(C)C2=C[C@H](OC(C)=O)[C@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]3(C)[C@@H]2CC1=O	2356337410	YTZARYJQPZLCDE-JGSPQJEMSA-N	462.539	2.816	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1[C@H](O)C(C)=C[C@]23O[C@]2(C[C@H](C)[C@@H]3OC(C)=O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@@H]1C2(C)C	2356391520	ZQHURKMUIZZQJL-FPMRCDCDSA-N	490.593	2.503	30	1	JFEF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4O[C@@H]4C(C)(C)[C@H](O)CC[C@]3(C)[C@H](O)[C@@H]2[C@H]1OC(=O)C=Cc1ccccc1	2356402886	UDXSXHYSRRZEGW-VAMQFYLGSA-N	498.616	2.903	30	1	JFEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](OC(=O)CC(C)C)[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	2356441388	PGQPKTHMBIOFIN-QPERCCNKSA-N	478.538	2.564	30	1	JFEF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NO	26501112	CTXUBBUSWZWRHF-RTWAWAEBSA-N	452.511	2.652	30	1	JFEF	
N#Cc1ccc(CON=C2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	49116038	YTJHECDOJQUWPO-DEOSSOPVSA-N	466.492	2.984	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@H]1CN(C)Cc1cncnc1	95703230	FQVLGWQHTQSKDH-MHPIHPPYSA-N	486.576	2.762	30	1	JFEF	
COc1ccc(C(=O)O[C@H]2CC(C)=C3C(=O)C=C(C)[C@H]3[C@@H]3OC(=O)[C@@](C)(OC(C)=O)[C@H]23)cc1OC	145169019	UAEWOIGDYDJTTM-JOLDKRDUSA-N	484.501	2.958	30	1	JFEF	
CC(C)C[C@@H](S)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	28009910	YEXFSKCFFQBJBR-VSKRKVRLSA-N	472.607	2.966	30	1	JFEF	
COc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])N[C@@H](CNC(C)C)CC3)cc1	29391661	BYBOZJQHDWUNFR-UXHMZNKVSA-N	461.544	2.641	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NCCC)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95702714	JVWBMMUGMQSWHS-KNKQGSTJSA-N	479.643	2.658	30	1	JFEF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@@H](C)C(=O)[C@@H](CO)C/C=C\[C@H]3[C@@H]2O[C@]12C	169293533	GLCQILWZXNNVNR-KSBHDQAMSA-N	481.589	2.603	30	1	JFEF	
C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@](C)(O)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@H]1C	238750548	LKQNJXBAEOWNOG-OFJNOGAISA-N	467.606	2.570	30	1	JFEF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cc(Cl)nc(C#N)c2[nH]1	586935328	HOEWRLKEKHDZRP-LBPRGKRZSA-N	488.378	2.591	30	1	JFEF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C#N)cc(Br)c3[nH]2)[C@H](C)O)cc1	586937756	NHPJRQDYBGSOSV-MGPLVRAMSA-N	465.329	2.606	30	1	JFEF	
COc1cc(OC)c2[nH]c(COCCOCCOS(=O)(=O)c3ccc(C)cc3)nc2c1	586959962	UHVYUOWCXFSFLN-UHFFFAOYSA-N	450.513	2.827	30	1	JFEF	
N#Cc1cc(Br)c2[nH]c(Cn3cc(I)c(C(=O)O)n3)nc2c1	587185549	LIJXKKHAIRYVED-UHFFFAOYSA-N	472.040	2.745	30	1	JFEF	
C=C(C)C(=O)CC[C@H](C)[C@H]1CC[C@](C)(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2CCC(C)=C[C@H]12	2356637784	FUKSLTWQOHMTIM-NPYIHHOFSA-N	466.615	2.506	30	1	JFEF	
CCc1cnc(N2CCC(n3ncc(COc4ccc(-n5cnnn5)cc4)c3C#N)CC2)nc1	95559983	BGLRWXCBFWYRFO-UHFFFAOYSA-N	456.514	2.503	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccn2)Oc2ncc(C#Cc3ccccc3)cc2C1=O	95700451	KEFPQPAHFPIWDP-YZIHRLCOSA-N	498.583	2.869	30	1	JFEF	
C[C@H]([C@@H](O)CCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@@]4(C)[C@@H]3CC[C@@]12C	261174830	UPEZCKBFRMILAV-FERUFTJZSA-N	464.643	2.739	30	1	JFEF	
O=C[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](NC(=O)OCc1cccc(Cl)c1)C1CCCCC1	299852766	XGGFGGHQXPQIAT-SXLOBPIMSA-N	463.962	2.725	30	1	JFEF	
N#Cc1cc(Br)c2nc(-c3nn(CC(=O)O)cc3I)[nH]c2c1	587186219	QZXLQUDBFNWANT-UHFFFAOYSA-N	472.040	2.750	30	1	JFEF	
CCc1nn2c(/C=N/N=C3NC(=O)[C@@H](CCOC(C)=O)S3)c(-c3ccccc3)nc2s1	1857608874	VZYABUNTWCOTER-UGVMZYNRSA-N	456.553	2.895	30	1	JFEF	
C=C(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2C1	2356430075	DYEGAZNMBIYWDG-UTVKKGKRSA-N	471.602	2.791	30	1	JFEF	
C=C1CC[C@@H]2[C@](C)(C=C[C@H](O)C(C)(C)O)CCC[C@@]2(C)[C@H]1CC(=O)NCCS(=O)(=O)O	2356723503	LIDNEZKYIWEYAO-GCAMRICFSA-N	457.633	2.847	30	1	JFEF	
Cc1ccc(S(=O)(=O)/N=C(\O)OCCC[C@H](C)NC[C@H](O)c2ccc(O)c(O)c2)cc1	27711816	VDIFKRZJVCTOQV-YWZLYKJASA-N	452.529	2.517	30	1	JFEF	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@@H](CCN)c3ccccc3)cc21	34285213	NLAQVSZYBUGULE-SFHVURJKSA-N	461.526	2.675	30	1	JFEF	
O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1cccc(F)c1	299851099	FEKAPCZFOIMWNP-JBACZVJFSA-N	461.534	2.601	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(N2CCS(=O)(=O)CC2)cc1	587896124	KAHFTLVPNQEHFQ-UHFFFAOYSA-N	451.375	2.939	30	1	JFEF	
C[C@@H](O)CNC(=O)c1ccc2c(c1)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]1C2	1772656151	FXPUOVYKSNOTFJ-ADLMAVQZSA-N	474.464	2.750	30	1	JFEF	
CC1=C(CO)C[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O	2356475691	MLJUARZYFNAFGC-PMGNHYTCSA-N	488.621	2.548	30	1	JFEF	
CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@H]4[C@H]3OC[C@H]4NC(=O)Nc3cccc(C#N)c3)n2)cc1	2356874470	YWJYPPOAFGETIG-JLLPCOHGSA-N	485.548	2.850	30	1	JFEF	
C/C=C/C1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1[C@@H](CC(=O)O)C(=O)O	14688773	JKTFAORQBJNZHV-NXXNKLQJSA-N	469.490	2.844	30	1	JFEF	
Cc1cc2c(cc1O)[C@]1(CC(C)(C)CC(=O)/C1=C/Nc1ccccc1C(N)=O)N[C@H](C(=O)O)C2	963547523	BTNXBTUIVDLBDE-DDNVIEPRSA-N	463.534	2.979	30	1	JFEF	
CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@@H](CC(=O)c4ccccc4N)[C@]3(C)C(=O)O)C2=CC1=O	1857599459	FLJLRZIYKVLJIA-IIIYCTOSSA-N	485.577	2.908	30	1	JFEF	
CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@H](CSCC(=O)c1ccccc1)C(=O)NO	27073945	COZHGIMDIFUAQT-FSSWDIPSSA-N	499.633	2.599	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95701627	RJABHPJHMCUOMX-SELNLUPBSA-N	476.639	2.721	30	1	JFEF	
C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc6c(=O)[nH]c(=O)oc56)[C@@H]3[C@H](C[C@@H]1C4)O2	96085966	QPYJCWMWYJIYBV-YURBTCIXSA-N	466.490	2.625	30	1	JFEF	in-vitro
NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccccc2)=N/OCc2ccccc2)cc1	1857580539	CCSKONFHLPPKTA-SLEBQGDGSA-N	451.548	2.808	30	1	JFEF	
COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NC(=O)CCc2ccccc2)cc1	72175748	XHIUVMFEOMYJCZ-DEOSSOPVSA-N	491.544	2.878	30	1	JFEF	
COc1ccc(OC)c(C(=O)N2C[C@@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCC#N)c1	82197165	PTQHLHBLNOZUHP-JTHBVZDNSA-N	465.550	2.966	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2	95708992	IDAFVMWGMKMZNI-WATLYSKOSA-N	492.620	2.795	30	1	JFEF	
C[C@H]1CN(CCCC#N)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C	114183170	DQWLLJWTMKZRDX-SJORKVTESA-N	464.574	2.926	30	1	JFEF	
CC(=O)OC[C@]12[C@@H](CC[C@H](OC(C)=O)[C@@]13CO3)[C@](C)([C@H]1C[C@@H]3CCO[C@@H]3O1)[C@@H](C)C[C@H]2OC(C)=O	238779212	BUBXHOXEGBNWPX-AKPBBJFTSA-N	494.581	2.776	30	1	JFEF	
Cn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3ccc(F)cc3Br)ncc21	1911585462	PFNZSWVMOZMRCV-NUGSKGIGSA-N	461.295	2.953	30	1	JFEF	
C=C1[C@H](O)CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@H](OC(C)=O)[C@@]123)C4(C)C	2356369670	UALBZGZBNFOOHX-NSWSYNNMSA-N	476.566	2.750	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@H]1Cc1cccc(C(N)N)c1)C3	2356581212	OWVSZJWTHVFBSU-BUEREQSYSA-N	494.544	2.749	30	1	JFEF	
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccc(O)cc1	13776912	SMZZZWJJIWYSNC-DVECYGJZSA-N	494.592	2.818	30	1	JFEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cccc(Br)c12	82154890	WEURBRGTQPWYJY-GIJQJNRQSA-N	452.290	2.968	30	1	JFEF	
C[C@]1(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl	169294676	DQECPTOKFUXHOW-YCUHYIEKSA-N	478.014	2.811	30	1	JFEF	
O=C(O)c1ccc2occ(/C=N/Nc3nc(N4CCOCC4)c4sccc4n3)c(=O)c2c1	299857137	CPXRENALRHARRA-LSHDLFTRSA-N	451.464	2.779	30	1	JFEF	
C=C1[C@H]2C[C@@H]3[C@@H]4N(C(C)=O)C[C@]5(C)CCC[C@]46[C@H]([C@H]2OC(C)=O)[C@]3(CC(=O)[C@H]56)[C@@H]1OC(C)=O	299868514	RPCFRJARRPVAKF-VJMHDYFASA-N	455.551	2.668	30	1	JFEF	
C=C1[C@H]2C[C@@H]3[C@@](CC2=O)([C@H]2C[C@H]4[C@@]5(C)CN(C)[C@@H](O2)[C@]43CC(=O)[C@@H]5OC(C)=O)[C@@H]1OC(=O)[C@@H](C)CC	2356832991	IEIZFLOBYSRIJA-QTPKYHPKSA-N	499.604	2.683	30	1	JFEF	
CC1=C2OCCCCN3C(=O)[C@@](O)(c4cc(I)ccc43)[C@@]2(C)SC1=O	71296509	UGOQDMWJMNCYDJ-ROUUACIJSA-N	471.316	2.942	30	1	JFEF	
N#CCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CNC(=O)OCc1ccccc1	82209690	NOOACSIQFYFNCP-FGZHOGPDSA-N	470.570	2.509	30	1	JFEF	
C[C@@H]1N[C@H](CCCC[C@H]2C#CC[C@@H]3C[C@@](C)(CCN3)NC[C@](O)(CC(=O)O)CCCC2)CC[C@H]1O	85488075	TWVFRTLVMWXBJM-MAANRKEISA-N	491.717	2.938	30	1	JFEF	biogenic,in-vitro
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95700151	SBDLUZBQAYPVPX-CNNODRBYSA-N	479.643	2.513	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95711269	UBFQMRLKZRFPTP-MSYCTHLASA-N	476.639	2.865	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2	95716623	LSCYCCPXYPDMSB-ROKPMTFOSA-N	478.593	2.549	30	1	JFEF	
CC1(C)[C@@H]2C[C@@H](O)[C@]3(C)[C@H](CC[C@]4(C)[C@@H](c5ccoc5)OC(=O)[C@H]5O[C@@]534)[C@]2(C)[C@@H](O)C[C@H]1O	103303583	MGQUMSFBIYXTTE-KXERNAORSA-N	460.567	2.977	30	1	JFEF	
COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3/C(=N/OCCCCO)N2)n1	116438628	RTIMCVAWDIGQHH-LJQANCHMSA-N	466.517	2.915	30	1	JFEF	
O=C1[C@@H]2CC[C@@H]3C(=NOCc4ccccc4)C[C@H](O)[C@H](O)[C@@H]3[C@H]2C(=O)N1c1ccc(F)cc1F	254104220	ZDSGMHGVDUGDOG-ZAOUWQRDSA-N	470.472	2.795	30	1	JFEF	
CC1=C[C@H](CNS(=O)(=O)c2cccc(C#N)c2)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1	2356311403	NEEUPOZTFXPNKA-WMTXJRDZSA-N	472.655	2.855	30	1	JFEF	
CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@H]2CC3=C(C)C(=O)O[C@H]3C=C(C)C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]12C	2356457166	GBFXGXNAYJIMSC-LHNNBALBSA-N	490.549	2.947	30	1	JFEF	
COC1=CC=C/C(=C\NNc2nc(Nc3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)C1=O	13122066	BNRUALZMFCXDFW-BUHFOSPRSA-N	450.459	2.593	30	3	JFEF	
CC(C)C[C@H](S)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	13861190	YEXFSKCFFQBJBR-FKBYEOEOSA-N	472.607	2.966	30	1	JFEF	
CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(OC(=O)Cc4ccccc4)C[C@H](C)[C@@]23O)C1=O	35024518	JAMGGIDPOXFRAM-YSASPFQXSA-N	466.574	2.753	30	1	JFEF	
CC(=O)N1CCN(C(=O)c2cnc(NCc3ccc4c(c3)OCO4)nc2-c2ccc(C#N)cc2)CC1	82158696	POPTWPIKIBLLFL-UHFFFAOYSA-N	484.516	2.660	30	1	JFEF	
COC(=O)CC1=C(C)C2=C[C@H](OC(C)=O)[C@@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@H]2CC1=O	96923928	YTZARYJQPZLCDE-LZDJTLFVSA-N	462.539	2.816	30	1	JFEF	
C[C@H]1C[C@@H]([C@@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C	118937057	SPZVPSAUINZULS-IHEUVTQOSA-N	488.621	2.546	30	1	JFEF	endogenous,in-man
CC(C)=CCC/C(C)=C/CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	299813763	WJEJAUNPLGBEGH-UZWJEFGSSA-N	488.625	2.984	30	1	JFEF	
CCC/N=C1\S/C(=C\c2ccc(C(=O)OC[C@H](O)CO)cc2)C(=O)N1c1ccccc1O	1857652499	XXZKHUSSFZKOKF-IMJVQBGGSA-N	456.520	2.789	30	1	JFEF	
C#CCN(C)C(=O)C[C@@H]1c2[nH]c(=Nc3cccnc3)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356320612	VMWQSJGUPMXHSL-PWMVDUFBSA-N	468.623	2.601	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23C(=O)C[C@H](O)[C@](C)(O)C[C@H](C)CC=C[C@H]3[C@H]1O	2356503554	LKQNJXBAEOWNOG-WXABKSKGSA-N	467.606	2.570	30	1	JFEF	
COc1ccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccccc5)C[C@H]34)cc2)cc1	95866322	DYIHOLPIVYCNJT-GTNKKZTPSA-N	466.537	2.906	30	1	JFEF	
CCCCCCCCS(=O)(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O	584905783	RZTXHLLGLPTYGI-FKBYEOEOSA-N	487.707	2.609	30	1	JFEF	in-vitro
CC1(C)OB(c2ccc3ncc([C@H]4N[C@H](C(=O)O)Cc5c4cnc4ccccc54)n3c2)OC1(C)C	963231939	SJCMPBYZDYQGGY-REWPJTCUSA-N	470.338	2.870	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C(=O)[C@H](C)CCC[C@@](C)(O)[C@@H]2OC(=O)C(C)C	2356430007	BJQNXQGBVGOSIN-SZJMHKLVSA-N	450.528	2.670	30	1	JFEF	
C=C[C@](C)(O)C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@H]1OC(=O)C=CC(C)=C[C@@H](CO)CCO	2356546026	WWPCIPLSEBENOX-RMQJBDDHSA-N	450.572	2.863	30	1	JFEF	
CC1=C(O)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356566917	ZKVXBJXTEJCUHN-UVYHLGNUSA-N	472.578	2.991	30	1	JFEF	
CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(C)=O)C[C@]1(C)N	45286717	FTBFZQJKXDHDFM-ZVSVJSTQSA-N	458.490	2.696	30	1	JFEF	
O=C(N[C@@H]1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1	73219607	IOEYWFCDGXVEFG-KCWPFWIISA-N	494.613	2.594	30	1	JFEF	in-vitro
CCC(=O)N(C)C[C@H]1Oc2cc(C#CC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95711962	MLSJCVGYVMMRSC-SFYKDHMMSA-N	476.639	2.865	30	1	JFEF	
CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3cc(OCC#N)ccc3N2)c(O)c2cccnc21	101085956	QPFDPLAJBAFSLP-UHFFFAOYSA-N	467.507	2.612	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CC4(CN(C)C4)C3)c(F)c2)c1C#Cc1ccc(N)nc1	167458916	MCULTFKGCPISLU-UHFFFAOYSA-N	456.525	2.610	30	1	JFEF	
C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COC(=O)c1ccc(CO)cc1	299805838	ODMMNDINMOUXFG-IBMGTFGWSA-N	494.584	2.915	30	1	JFEF	
N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1N1CCCOCC1	1772616211	CQZVGPPIOXQGTD-UHFFFAOYSA-N	472.553	2.608	30	1	JFEF	
C=C1[C@H]2[C@H](OC(C)=O)CC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H](OC(C)=O)[C@]3(C)O[C@@H]3[C@@H]2O[C@H]1O	2356307805	URSNRAUXXIOGIJ-AOYLDPAISA-N	492.565	2.905	30	1	JFEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](O)C[C@]57[C@H]2[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H]3[C@H]7N4C6	2356470248	ULBJMFAWRDNRAM-LYYPZHOUSA-N	455.595	2.932	30	1	JFEF	
C=C1[C@H]2[C@@H](OC(C)=O)[C@@H]3C[C@@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)CC[C@H]1O)C3(C)C	14720897	ZHOHEGNIMUDUCA-TYZKKQNESA-N	478.582	2.852	30	1	JFEF	biogenic
C=CCN1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OC)C(=O)[C@H](C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1	28970861	LTTCBUYMSJTDLT-NCYKPQTJSA-N	497.460	2.935	30	1	JFEF	
CCOC(=O)N1C[C@@]2(C)O[C@@](C)(C1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12	58506371	AKDBCKQNGDIJOS-LOHFZDIYSA-N	451.401	2.702	30	1	JFEF	
CS(=O)(=O)Nc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)cc2)cc1	169709124	MGSFLXHCILBYOG-AEDUHMMZSA-N	452.580	2.807	30	1	JFEF	
CN1CCN(C2=C(Cl)[C@@]3(N[C@H](C(=O)O)Cc4cc(F)ccc43)c3ccccc3C2=O)CC1	962918437	HQGPHFPRENPAFG-CYFREDJKSA-N	455.917	2.562	30	1	JFEF	
COCCNc1cc(NC(=O)N2CCCc3cc(N4CC[C@@H](C)C4=O)c(C=O)nc32)ncc1C#N	1772623359	QDWHWMTWLHLMDN-OAHLLOKOSA-N	477.525	2.577	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@H](O)[C@@H]5O[C@]56[C@H](O)C=CC(=O)[C@@H]6[C@H]4CC[C@]23C)C1	2356403725	SSDZJKXHHVQDAH-XFCMWHHJSA-N	456.579	2.961	30	1	JFEF	
CCN1C[C@@H]2[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@](CC)(C(=O)OC)N2/C1=N/Cc1ccccc1	61942174	NZTUKXMQRLPEJW-CUFUAABGSA-N	488.588	2.686	30	3	JFEF	
C[C@H](NC(=O)[C@@H](CS)Cc1ccc(OCc2ccccc2)cc1)C(=O)N1CCC[C@@H]1C(=O)O	29479394	YNIHBXMENSDQKA-UCNVEGJOSA-N	470.591	2.934	30	1	JFEF	
CO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C[C@H]1CN	71341137	PTJATINVJSRUGA-ZWVGKRHUSA-N	468.432	2.563	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95716823	QGCSULGXLRXSEW-ROKPMTFOSA-N	499.633	2.774	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C=O)[C@]23O[C@H]13	255209837	FRUGXBQKMCOIBP-JZGQQDNFSA-N	456.535	2.979	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H]([C@@H](O)C[C@@H]4C[C@@H](O)CC[C@@]43C)[C@]23O[C@H]13	49878382	WZXDUFKPIPWSLK-GEBQIGAGSA-N	458.551	2.771	30	1	JFEF	
COC(=O)[C@H](CSC(=O)/C(=C/c1ccc2c(c1)OCO2)OC(C)=O)NC(=O)OC(C)(C)C	95563604	DKSDLVPLBOPIIU-DUPVFGOHSA-N	467.496	2.645	30	1	JFEF	
CCCN(C)C[C@@H]1Oc2cc(C#Cc3ccccn3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95711872	AOEKPHQRFMYSCF-ROKPMTFOSA-N	471.623	2.592	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2	95715194	BJCXWCSSLCQSEQ-REHUZNOOSA-N	465.598	2.621	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95716146	PVURBDJDYXEZPC-MZLICYQSSA-N	486.638	2.529	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95727638	WPVOVTUFIPLPCH-GGUMNFRJSA-N	479.552	2.709	30	1	JFEF	
N#Cc1ccc([C@H](CCc2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1	473135149	GDAWUPWOQBSMNN-KRWDZBQOSA-N	462.329	2.717	30	1	JFEF	
CC1=CC2=C([C@H]3N[C@@H](C)Cc4ccc(F)c(Br)c43)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	587838477	NKDKGBXKSLWBOJ-FJERWOFJSA-N	450.304	2.973	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1OC[C@@H](O)CN1CCOCC1	587879624	WZONBPBXOFAFOH-NRFANRHFSA-N	477.388	2.776	30	1	JFEF	
C=C(C)[C@@H]1COc2c(C)cc3oc4c([C@H](O)[C@H](O)C(C)(C)O)ccc(O)c4c(=O)c3c2[C@@H]1O	2356785622	ALFVOQJWLAVUQQ-LNZSQMCZSA-N	456.491	2.744	30	1	JFEF	
CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	17653819	MGQUMSFBIYXTTE-BDHPNZELSA-N	460.567	2.977	30	1	JFEF	
Cc1c[nH]c2ncnc(N3CCN(/C(=N\c4cccc(C(=O)NC(C)C)c4)NC#N)[C@@H](C)C3)c12	45321898	SHQFPLWVQBAKMP-KRWDZBQOSA-N	459.558	2.673	30	1	JFEF	
CNC(=N)NC[C@]12C#CC[C@H](Cc3ccc(O)c(OC)c3)[C@@H](OC(C)=O)C[C@@H](O)[C@H](CC[C@H]1C)C2	85628266	MVDKKZRYGGUDMO-DPAJJLGFSA-N	485.625	2.816	30	1	JFEF	biogenic,in-vitro
Cn1nccc1-c1cc(CO)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N	95580868	LCKHAGFBVOYKPI-UHFFFAOYSA-N	468.520	2.896	30	1	JFEF	
O=C(Nc1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	95866338	VVQLWWMGDRPEQA-DGWZTRNLSA-N	452.514	2.684	30	1	JFEF	
COc1cc(O)c2c(c1C(=O)NCc1cccc(Cl)c1)OC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@]12C	169723305	IKNUHHFPIGGWGG-HOYKHHGWSA-N	469.877	2.875	30	1	JFEF	
CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccn1	203784407	QIGFDKVDGDNYSS-LGJNPRDNSA-N	490.505	2.776	30	1	JFEF	
C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C(=O)C[C@]2(C)[C@@H](C(=O)OC)[C@]1(C)C(=O)[C@](C)(O)C(=O)OC	1857646413	SRZXYFCAKRTTNY-JJAZPSFLSA-N	490.593	2.842	30	1	JFEF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3(O)CC[C@]12C	2356537769	FTLSNJYQNPACDY-YOTDPZCZSA-N	462.627	2.803	30	1	JFEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@]12O[C@@H]1C(=O)C(COC(=O)C[C@@H](C)O)=CC2=O	2356834295	KAJIEKIVYCNBOJ-ONGDHJBSSA-N	460.567	2.676	30	1	JFEF	
CN(C)CC(=O)N[C@@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(C#Cc2ccccc2)cc1	95869006	KCQWORZODIEPOE-WMJDNDCMSA-N	476.617	2.763	30	3	JFEF	
CC1(C)O[C@](C)(O)[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	31159208	ABUJYLRTXBVIRH-SIDDCGDDSA-N	460.523	2.521	30	1	JFEF	
NCCCCCC(=O)N1C[C@H](S)[C@@H](NS(=O)(=O)c2ccc(Oc3ccccc3)cc2)C1	96270002	QHERSXDLUJOMHD-SFTDATJTSA-N	463.625	2.786	30	1	JFEF	
CCNS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1	587895342	BWRFLKWFWGIYOV-UHFFFAOYSA-N	469.346	2.700	30	1	JFEF	
CC(=O)NCCS[C@@H]1C[C@H](O)[C@H](C)O[C@@H]1O[C@@H]1C=CC2=Cc3ccc(CC#N)c(Cl)c3[C@]21O	2356593722	VDEAAOROPYVPJO-VYHAKXDCSA-N	491.009	2.679	30	1	JFEF	
C=CCNC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3962893	NENUDSFXDAZXLW-SOMXGXJRSA-N	475.557	2.816	30	1	JFEF	
COC(=O)C1=C(C(=O)OC)SC(=CC#CC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1	5839536	AXGZNBYSMRUWAA-UHFFFAOYSA-N	486.570	2.748	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)C(=O)[C@H](C)CCC[C@](C)(O)[C@@H]2OC(=O)C(C)C	28642720	BJQNXQGBVGOSIN-OVMYZCELSA-N	450.528	2.670	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1	34801891	LWFCUEQJXZSHMP-UHFFFAOYSA-N	484.574	2.599	30	1	JFEF	
CNS(=O)(=O)Nc1cccc(Cc2c(C)c3cc(C#N)c(OC(=O)N(C)C)cc3oc2=O)c1	103251015	PENNERFNXWMJDP-UHFFFAOYSA-N	470.507	2.500	30	1	JFEF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	253648727	WVFRHWGHBZTHKF-MEZLVUJESA-N	456.535	2.865	30	1	JFEF	
CC(C)[C@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	2356370670	CCKVCMQVDJEZBL-HFWKANMOSA-N	478.670	2.985	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCCC[C@H]31)O[C@H]2CCCNC(=N)N	2356734707	LRQNLTUPZIEXNF-YLRWJWLWSA-N	499.564	2.948	30	1	JFEF	
N#Cc1c(-c2cccc(NC(=O)[C@@H](O)CCC(=O)O)c2)cc(-c2cc(F)ccc2O)nc1N	13488183	FRLXJOMFDHPZRC-FQEVSTJZSA-N	450.426	2.878	30	1	JFEF	
CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NO)Cc3ccc([N+](=O)[O-])cc3)cccc12	13808297	UALGGXUAYUNRBS-UHFFFAOYSA-N	458.496	2.510	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1C(C)C	82236709	KMIJSJQEXTVXKR-TZIWHRDSSA-N	477.005	2.542	30	1	JFEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)CCC(=O)NC(c1ccc(F)cc1)c1ccc(F)cc1	84632305	HNYOSYHIRFAFLV-FQEVSTJZSA-N	454.477	2.581	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95702716	JVWBMMUGMQSWHS-NNMXDRDESA-N	479.643	2.658	30	1	JFEF	
CCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@H]4C[C@@H]3[C@@H]3C[C@H]43)c(F)c2)cc1	220466679	XTVUWKAUOSAVCH-VRTCABIXSA-N	467.566	2.834	30	1	JFEF	
C=C1C=C[C@H]2[C@@H]1C[C@H]1/C=C/CCC(=O)C3=C(O)N[C@H](C3=O)[C@H](O)CCNC(=O)/C=C/C=C\C[C@H]21	238750720	RGKZZUZGYWAEMN-ZWARFYJOSA-N	464.562	2.580	30	1	JFEF	
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OCCN)c(OC)c2)ccc1OCCN	1857538723	QKXJMUCITNTYDM-FCXRPNKRSA-N	454.523	2.634	30	1	JFEF	
CC(=O)O[C@H]1CC=C(C)[C@H]2[C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4C=C(C)C=C[C@@H](OC(C)=O)[C@@]12C	2356363529	MPKIEAMIIFXNDQ-AKZDWIFQSA-N	488.533	2.723	30	1	JFEF	
CC1=C(C)[C@H]([C@H]2O[C@]3(O)C[C@H]4[C@@H](C[C@@H]5O[C@@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O	2356488435	MFPJMEIBOYFMKC-OERVCAGWSA-N	484.589	2.832	30	1	JFEF	
C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)C(=C[C@H]1OC(C)=O)[C@H]2OC(C)=O	2356793326	HFERLYAGTFWNNU-BSGUFJRZSA-N	458.463	2.776	30	1	JFEF	
COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](/N=C(\NC#N)Nc2ccc(Cl)cc2)[C@@H]1O	13470313	MQYJKKAHTAOTTM-LVCYWYKZSA-N	475.889	2.959	30	1	JFEF	
CCNC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccccc1	58502162	RABLHZMKOPHEND-SRZZPIQSSA-N	477.331	2.808	30	1	JFEF	
C=C1CC[C@H]2[C@](C)(/C=C/[C@H](O)C(C)(C)O)CCC[C@]2(C)[C@H]1CC(=O)NCCS(=O)(=O)O	84713206	LIDNEZKYIWEYAO-OFDKWBBVSA-N	457.633	2.847	30	1	JFEF	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	253637172	RWPMKFVXMVWXCI-DELOMVGTSA-N	454.510	2.639	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCN(C(C)=O)CC3)c(C)c2)c1C#Cc1ccc(N)nc1	167395419	YMRREFUBKFMOKQ-UHFFFAOYSA-N	468.561	2.696	30	1	JFEF	
C=C[C@](C)(O)CC[C@@H]1C(C)=C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2OC(C)=O)[C@@H]2[C@](C)(C=O)CCC[C@]12C	2356382675	JFXTVJUGZGARGJ-RXVHNIANSA-N	494.625	2.686	30	1	JFEF	
CCn1cc([N+](=O)[O-])c(C(=O)N2N/C(=C3\C=CC(=O)C(OC)=C3)C[C@H]2c2ccccc2O)n1	103917738	PXJZKEPCTGHHQM-MDJJKAFGSA-N	451.439	2.532	30	3	JFEF	
C(C#Cc1ncnc2c1ncn2[C@H]1CCCCO1)#Cc1ncnc2c1ncn2[C@@H]1CCCCO1	26001418	XQOQAHXLPIPOFP-BGYRXZFFSA-N	454.494	2.767	30	1	JFEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O[C@@H]3CCCCO3)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	27655313	MDRKSKKGMJPGLW-SMQFSXJJSA-N	450.528	2.676	30	1	JFEF	
O=C1[C@H]2CC[C@@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]2C(=O)N1c1ccc(F)cc1F	169357264	ZDSGMHGVDUGDOG-VQNWJCEFSA-N	470.472	2.795	30	1	JFEF	
C[C@@H](C(=O)O)N1C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1=O	587884833	SKVUFDHTVDIVOW-LBPRGKRZSA-N	459.285	2.773	30	1	JFEF	
CS(=O)(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3ncc(C#N)[nH]3)n2)C1	1772628844	TZAUCXMBRSNQFL-ZDUSSCGKSA-N	456.553	2.796	30	1	JFEF	
O=C1Nc2ccc(S(=O)(=O)N3CCOCC3)cc2C1=Nc1ccc(Br)cc1	1857771073	MJTWKFWUMJKUHH-UHFFFAOYSA-N	450.314	2.543	30	1	JFEF	
N#Cc1c2c(c(-c3cccs3)n([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCc1ccccc1-2	17260787	SIMXXVPFGGJRMS-DXWICKMPSA-N	482.583	2.556	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95711954	MLSJCVGYVMMRSC-YDHSSHFGSA-N	476.639	2.865	30	1	JFEF	
CC=CC=CC(=O)[C@]12C(=O)C(C)=C(O)[C@](C)(O)[C@H]1[C@H]1C(=C(O)C=CC=CC)C(=O)[C@@]2(C)C(=O)[C@]1(C)O	2356597811	VNCFIIWODJHVEC-QUZSPCJZSA-N	496.556	2.939	30	1	JFEF	
CC1=C(C)[C@H]([C@H]2O[C@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@@](O)([C@@H]2CO)[C@]43C)OC1=O	2356838755	MCUYSKMKOFTKAD-BGGXUQHXSA-N	484.589	2.593	30	1	JFEF	
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1nccs1	13776916	VXXBOZLJRUCYLE-BEFAXECRSA-N	471.583	2.526	30	1	JFEF	
CCc1ccc2cc(S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N3CCC(CC)CC3)ccc2c1	27900019	NSBXJKSZPMUZRB-QHCPKHFHSA-N	487.670	2.751	30	1	JFEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)c2cccnc21	587764739	BCSCCNCNJPIEBG-NOQKTNJKSA-N	486.341	2.920	30	1	JFEF	
CCc1nn2c(/C=N/N=C3NC(=O)[C@H](CCOC(C)=O)S3)c(-c3ccccc3)nc2s1	1857608873	VZYABUNTWCOTER-FPQGOQEYSA-N	456.553	2.895	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@]23O[C@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@@H]([C@@H]1OC)C2(C)C	2356427456	BIIDYFNATFTPQL-OKRDSMPFSA-N	462.583	2.586	30	1	JFEF	
CCC=CCC=CC[C@]1(O)C=C(Br)C(=O)C1=C[C@H](O)[C@@H](O)CCCC(=O)OC	2356566808	VBOZWGQLSKGGMY-WFXMLNOXSA-N	457.361	2.873	30	1	JFEF	
CCOc1ccc2nc(S(=O)(=O)/N=C(\O)[C@]3(C)CCN3C(=O)c3cc(C)n(C)n3)sc2c1	61927786	VTOKOBCQPOMSML-FQEVSTJZSA-N	477.568	2.687	30	3	JFEF	
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3cncnc3)cc2)C(=O)O)CCCC1	13918066	KTUCUQYEWVGDDQ-UXHICEINSA-N	470.595	2.639	30	1	JFEF	
O=C1[C@H]2[C@@H]3[C@H](CC[C@H]2C(=O)N1c1ccc(F)cc1F)/C(=N/OCc1ccccc1)C[C@@H](O)[C@H]3O	34148817	ZDSGMHGVDUGDOG-OZJGKDDQSA-N	470.472	2.795	30	1	JFEF	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	95795873	QNIYAVTVRLOHDJ-MZKUHISZSA-N	470.504	2.824	30	1	JFEF	
CCOP(=O)(OCC)[C@@H](C#N)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(C)=O	169721453	MNXLGICXEDNGTC-ACRUOGEOSA-N	479.514	2.992	30	1	JFEF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	253648722	WVFRHWGHBZTHKF-CQFLPXTASA-N	456.535	2.865	30	1	JFEF	
C=C1C[C@H]2O[C@@H]([C@@H]3[C@@H]2C(C)=C[C@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@@]2(C)O[C@@]1(O)C[C@@H]2OC(C)=O	2356437465	SYJPWVKJMBTNBD-QIIBDUNWSA-N	492.565	2.595	30	1	JFEF	
CC[C@H](C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C)C(=O)[C@]2(C[C@@H]3[C@H](CC[C@]3(C)O)[C@@](C)(O)C2)C1=O	2356619835	VMINWDBAIDFTHZ-BFIINETQSA-N	476.610	2.882	30	1	JFEF	
COCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(Sc3ccccc3)cc2)CC1	13674643	BEQXRWLSEUIFKP-UHFFFAOYSA-N	450.582	2.598	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95708310	GLHHVANOTADRJB-SFYKDHMMSA-N	464.566	2.621	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCC[C@H](O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1	148483851	DMORTDOQIKPDPU-IBGZPJMESA-N	457.534	2.689	30	1	JFEF	
C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C(=O)[C@H]1OC(=O)/C(C)=C\C	238738865	PCVNWLLLIYHKJV-UJADGJLUSA-N	464.555	2.567	30	1	JFEF	
CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)CN(C(=O)[C@@H]1CCC(=O)N1Cc1ccc(C#N)cc1)C2	653803270	HRINTFHTCWCPID-HBMCJLEFSA-N	452.555	2.765	30	1	JFEF	
CN(C)C(=O)c1ccc2c(c1)[C@@H](c1cc(B3OC(C)(C)C(C)(C)O3)ccc1N1CCOCC1)NCC2	962928837	SYMODJQYIULWAM-VWLOTQADSA-N	491.441	2.759	30	1	JFEF	
CC(=CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)[C@H](O)[C@]4(C)[C@H]3CC[C@@]12C	2356575547	RQKPNNORGBQNHF-SQMKKFNBSA-N	462.627	2.659	30	1	JFEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\O)c4ccc(OC)cc4)CC3)cc21	26469524	ORKBMHBLHKQPKT-SZXQPVLSSA-N	482.512	2.868	30	1	JFEF	
CC(C)(O)c1ccc(C#Cc2cccc(-n3cc(C(=O)NC4CC4)c(=O)c4cccnc43)c2)c[n+]1[O-]	38382489	NADJKCIOGSRVDA-UHFFFAOYSA-N	480.524	2.539	30	1	JFEF	
O=C(O)CS(=O)(=O)Cc1cccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587896185	LZFOLFGUTZFNNK-UHFFFAOYSA-N	454.331	2.703	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cccc(S(=O)(=O)N2CCOCC2)c1	587897363	ZHCCYXJOSINOMU-UHFFFAOYSA-N	467.374	2.725	30	1	JFEF	
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC1CCN(C(=O)C(C)C)CC1	1772633946	DLYNLVXDPMFCGF-UHFFFAOYSA-N	474.569	2.884	30	1	JFEF	
COc1c(Br)cc(CC(=NO)C(=O)NCCc2cnc[nH]2)cc1Br	2356306597	HCLLNEPYJROFBM-UHFFFAOYSA-N	460.126	2.675	30	1	JFEF	
C=C[C@]1(C)CCC2=C([C@H](O)C(=O)[C@H]3[C@]24C[C@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C)[C@@H]1O	2356335246	WUGBPACJIDFLLB-JLSUZWFLSA-N	460.567	2.737	30	1	JFEF	
CC#CCN1c2ccccc2[C@]23CCC(=O)N(Cc4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13	36381577	DBBPJLPBXOOBCG-HOFKKMOUSA-N	487.512	2.564	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95709014	ULPCDSVHKGXFGC-QTEQDKRBSA-N	493.670	2.903	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95713494	PLLONVJWAPTKGK-JXQFQVJHSA-N	496.583	2.890	30	1	JFEF	
C=C1[C@H]2[C@H](O)[C@H](O)[C@@](C)(O)[C@H]3CC[C@@](C)(OC(=O)CCC)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O	2356407568	FBVUBVZLRARJNV-UFGGTUJGSA-N	482.614	2.519	30	1	JFEF	
CC[C@@H]1O[C@]12[C@H](O)C[C@H]([C@H](C(=O)c1cc([C@H](OC)C(C)C)c(O)c(C=O)c1O)C(C)C)O[C@H]2O	2356712916	RZDDSTARNVCULQ-OMILUDEKSA-N	480.554	2.725	30	1	JFEF	
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)CSC)sc2C[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO	4260510	SINYHEGJOHLVCX-CUBWWMDSSA-N	481.684	2.895	30	1	JFEF	biogenic
COc1ccc(S(=O)(=O)N(CC(=O)NO)OCc2ccc(OCc3ccccc3)cc2)cc1	28647447	PJOVXZAUKZMBRM-UHFFFAOYSA-N	472.519	2.902	30	1	JFEF	
C/C(=N\OCCO)c1ccc2nnc(Sc3ccc4ncc(N5CCN(C)CC5)cc4c3)n2c1	205017670	GNILJDZWNWYHEQ-OGLMXYFKSA-N	477.594	2.913	30	1	JFEF	
C[C@H]1C=C[C@@H]2[C@H]3C/C=C\C=C\C(=O)NCC[C@H](O)[C@@H]4NC(=O)/C(=C(/O)CC/C=C/[C@@H]3C[C@@H]21)C4=O	255285604	YVLAFZPZBWKPAA-MJXBWMNESA-N	466.578	2.660	30	1	JFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](OC(=O)/C(=C/CO)CO)CC=C(C)C[C@@H](OC(=O)CC(C)C)[C@@H]12	1857747790	JIXMYYDOIGCLEK-HZNJQBJASA-N	462.539	2.551	30	1	JFEF	
C=C1[C@H]2[C@H](OC(C)=O)CC(C)=CC[C@H](OC(C)=O)C(C)=CC[C@H](OC(C)=O)[C@@]3(C)O[C@@H]3[C@@H]2O[C@H]1O	2356307806	URSNRAUXXIOGIJ-AVLDZIRQSA-N	492.565	2.905	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=CC(=O)[C@H](C)[C@@H]3C2)[C@@H](OC(C)=O)[C@H]1O	2356385410	MFXOXMMWHYLYQN-HTGRUCOVSA-N	466.571	2.948	30	1	JFEF	
CC(C)C[C@H](NC(=O)c1ccc2c(C#N)cc(C(=O)O)n2c1)C(=O)N[C@H](CC(=O)O)c1ccccc1	28564913	BALRLUXRIVFQOY-UXHICEINSA-N	490.516	2.986	30	1	JFEF	
N#Cc1cc(S(=O)(=O)Nc2nccs2)ccc1Oc1ccc(-n2cc(C(N)=O)cn2)cc1	95581917	KGWSUOAVWCUQTE-UHFFFAOYSA-N	466.504	2.892	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95701625	RJABHPJHMCUOMX-YDHSSHFGSA-N	476.639	2.721	30	1	JFEF	
CO[C@H]1OCC2=C(C(=O)c3ccccc3C2=O)[C@@H]1[C@H]1C2=C(CO[C@@H]1OC)C(=O)c1ccccc1C2=O	136057216	KHPVSHARXQUBMH-BIQRORRISA-N	486.476	2.976	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCN(C)[C@@H](C)C3)c(F)c2)c1C#Cc1ccc(N)nc1	148562045	GNWPMXRHOMBDCN-KRWDZBQOSA-N	458.541	2.998	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccccc1S(=O)(=O)N1CCOCC1	587896637	MESDJIACVOEHMC-UHFFFAOYSA-N	467.374	2.725	30	1	JFEF	
CCCCCCCC(=O)[C@H](C)C(=O)N[C@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](C(N)=O)C(C)C	2356791001	GGZUECGBBYWIIP-QTGUNEKASA-N	475.630	2.914	30	1	JFEF	
O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H](CO)N12	95797013	FRCJHAJPTLPMOO-PBWSGDRGSA-N	486.593	2.587	30	1	JFEF	
CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O	104372410	ORFXKDOZUNLCNF-QFIPXVFZSA-N	472.630	2.875	30	1	JFEF	
C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(C#N)c2c(=O)n1-c1ccccc1	219079085	KLCWYKJIQZIDJD-KRWDZBQOSA-N	485.511	2.992	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@@H]1CCCOC1	1772597537	RCVGDDARVNZGSF-YLJYHZDGSA-N	466.517	2.722	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1[C@H](OCC)C(CC=O)=CCCC(CO)=C[C@@H]2OC(=O)[C@H](COCC)[C@H]21	2356528506	XSMADOOHQNZIPC-KCSJKLDESA-N	464.555	2.692	30	1	JFEF	
CC1=C(CO)C[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@H]5O[C@H]5C(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O	2356617754	PZOXBHIFVFJKSK-QWJBMBIKSA-N	486.605	2.564	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@@H](CO)Cc3ccccc3)C(=O)[C@]12C	2356620829	GEKCRLTZFIHPJB-XGCWNURASA-N	477.513	2.762	30	1	JFEF	
CCN(CC)CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356675807	FWFVLWGEFDIZMJ-XHBRPODHSA-N	475.626	2.674	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CCNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	28354546	VTKKCTKODCNOOX-VGSWGCGISA-N	469.563	2.627	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95699947	WQMPEIVAODBJSG-NNMXDRDESA-N	479.643	2.514	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@H]1CN(C)Cc1cccnc1	95728543	RGECYGPGWWJCEO-UZINWLIJSA-N	485.588	2.624	30	1	JFEF	
C#C[C@@H](C)OC1=CC(=O)C(Nc2ncnc3cc(OCCCN4CCCC4)c(OC)cc23)=CC1=O	137627047	LDTPOAHLLNVMEU-QGZVFWFLSA-N	476.533	2.873	30	1	JFEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)/C=C/c1ccccc1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	169349788	ZCUUOBQZSQVSTM-KOYUTRGRSA-N	494.584	2.640	30	1	JFEF	
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C#CC3(O)CCCC3)ccc1-2	220252098	LXDMVDRWDIYLEJ-FQEVSTJZSA-N	471.513	2.737	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@]2(C)O[C@H](O)[C@]34CC[C@H]5[C@@H](C[C@@H]6O[C@@]67[C@H](O)C=CC(=O)[C@]57C)[C@@H]3CC[C@@H]24)C1	2356506728	JAQPZFGKYMQWIT-WJMJSEEVSA-N	484.589	2.832	30	1	JFEF	
COC(=O)C[C@@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@@H]3O[C@@H]2[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@H]23	2356605171	VSEUTWNXQLVTDI-XXUVJKABSA-N	468.546	2.939	30	1	JFEF	
CC1(C)[C@H](O)C[C@@H](O)[C@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	17653818	MGQUMSFBIYXTTE-AGKBDQJRSA-N	460.567	2.977	30	1	JFEF	
COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCCCN2CCOCC2)n1	96913193	KNKXWPOFQPVOBS-UHFFFAOYSA-N	454.531	2.942	30	1	JFEF	
CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2ccccc2NC(=O)[C@H]1C	104330768	XOZRBXVXNXMRGK-DENIHFKCSA-N	458.603	2.647	30	1	JFEF	
CO/N=C(/CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)c1ccco1	140348005	CZXHVGXWEAPQIF-XHPQRKPJSA-N	468.485	2.939	30	1	JFEF	
C[C@]1(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl	169294678	DQECPTOKFUXHOW-YGQZOOKUSA-N	478.014	2.811	30	1	JFEF	
CCS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1	219296299	AERARGOGTDRUGZ-SRYPRDQNSA-N	455.555	2.978	30	1	JFEF	
C[C@H]1CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@H]3/C=C/C[C@@](C)(O)C1=O	238745267	FMJRYCBPDIIEAZ-JFPFQTSTSA-N	481.589	2.745	30	1	JFEF	
C/C=C/C=C/C(=O)[C@]12C(=O)C(C)=C(O)[C@@](C)(O)[C@H]1[C@H]1/C(=C(O)/C=C/C=C/C)C(=O)[C@]2(C)C(=O)[C@@]1(C)O	255273309	VNCFIIWODJHVEC-PKIOSQTMSA-N	496.556	2.939	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95701626	RJABHPJHMCUOMX-DNVFCKCGSA-N	476.639	2.721	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)C1	2356345363	ONOYEGAYNUISOH-YDZDDMFBSA-N	484.589	2.627	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)C(=O)O1)[C@]1(O)CC[C@@]2(O)[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356616275	VDCIPKUZTPZQCX-IPABVGMASA-N	486.605	2.851	30	1	JFEF	
CC(C)(CO)N=C[C@]12CC[C@H](O)C[C@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O	2356744602	UKNMWDWOUPXIEF-SNXLJQIZSA-N	475.626	2.541	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@H](C)CC	82236002	BLGRBQSIEVWYKJ-RZFNWQHOSA-N	470.614	2.587	30	1	JFEF	
Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(C#CC5CCCC5)cc4)[C@@H]3C2)c1	95874976	NCFVFBLTZRZDSV-GSLIJJQTSA-N	482.650	2.575	30	1	JFEF	
CC1=C(C)[C@@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@@](O)([C@@H]2C)[C@]43C)OC1=O	169638114	MFPJMEIBOYFMKC-YMJRXVPISA-N	484.589	2.832	30	1	JFEF	
CC1=CC2=C([C@H]3N[C@@H](C)Cc4cc(Br)c(F)cc43)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	587837360	GCQLDZCEDGGNHU-FJERWOFJSA-N	450.304	2.973	30	1	JFEF	
C#CCSc1nc(Sc2nnnn2CCN(C)C)c(C#N)c(-c2ccc3oc(=O)ccc3c2)n1	1857565511	WGDNPPLGSJFDRR-UHFFFAOYSA-N	490.574	2.546	30	1	JFEF	
C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)C[C@@](C)(O)[C@@H](O)CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356503551	LKQNJXBAEOWNOG-OGCINUSUSA-N	467.606	2.570	30	1	JFEF	
C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)C(=O)[C@@](C)(O)C=COC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356622912	OLBHIGPILGBPMF-KVWRPFAESA-N	495.572	2.849	30	1	JFEF	
CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(C#N)cnc3[nH]2)cc1	49113223	FBULQQBMGHQLTO-UHFFFAOYSA-N	487.593	2.780	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCCC[C@H]31)O[C@@H]2CCCN=C(N)N	85594062	LRQNLTUPZIEXNF-PYJWTAHYSA-N	499.564	2.739	30	1	JFEF	biogenic,in-vitro
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95708917	ULLSTWRFAGHMOM-NMMYMHLASA-N	463.578	2.764	30	1	JFEF	
CC(=O)N(C)C[C@H]1Oc2cc(C#CCC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95715794	OTXCYHZSFZWDPP-XLNZFTOWSA-N	476.639	2.865	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95727569	ZHXHBDABJMOKHC-HOOSLVGPSA-N	497.617	2.862	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95730695	YVWHEBSLRQSAGP-IEGUWTFLSA-N	479.581	2.892	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95733266	FGDWBZCHFJENJN-BPYKYCOYSA-N	492.620	2.947	30	1	JFEF	
Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@@H](c4ccc(C#CC5CCCC5)cc4)[C@H]3C2)c1	95874982	NCFVFBLTZRZDSV-MZKUHISZSA-N	482.650	2.575	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(Cn2nnc3c(O)ncnc32)cc1	587884840	QNYTZANNHJWVKS-UHFFFAOYSA-N	467.316	2.992	30	1	JFEF	
CN[C@@H](C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2cc(C)nc(C)c2)n1	1772621071	OJRHRPFWEXAEQA-KRWDZBQOSA-N	454.538	2.692	30	1	JFEF	
N#Cc1cnc(N=c2cc[nH]c3ccc(-c4ccc(S(=O)(=O)N5CCOCC5)cc4)cc23)cn1	1772638949	MVLXPKSBJJQACL-UHFFFAOYSA-N	472.530	2.750	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H](OC(=O)C[C@@](C)(O)CC)[C@@H]1[C@@H](OC(=O)C(C)=CC)[C@@]1(C)C(=O)C=C[C@H]1[C@H]2C	2356345830	BQWLRUGJJOOTDC-FDQAJCQKSA-N	474.550	2.836	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2ncc(C#Cc3ccccc3)cc2C1=O	95711178	JTZDMLRAOLJWAM-IMWIBFENSA-N	461.562	2.570	30	1	JFEF	
C=C1C[C@@H]2O[C@@H]([C@H]3[C@H](C(C)C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@](C)(OC(C)=O)[C@@H]23)[C@]2(C)CC[C@@]1(O)O2	238754276	SVFJJCFPWKHIMF-MBXFPHQXSA-N	494.581	2.675	30	1	JFEF	
C[C@H]([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	255272489	UZLXIIADBIXQHY-CSPVMCGDSA-N	486.605	2.563	30	1	JFEF	
Cc1cc(C)cc(Cn2c(=O)cc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c2=O)c1	1857632627	GVKDANDIQAWHQR-HSZRJFAPSA-N	461.541	2.662	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](C[C@H](O)[C@]1(O)CCNC(=N)NC)[C@@]2(C)O	2356621340	XLNMQNXWSSPYRE-HBSVMNFXSA-N	480.653	2.926	30	1	JFEF	
C[N+](C)(CC(=O)c1ccc(-c2ccc(C(=O)C[N+](C)(C)CC3OCCO3)cc2)cc1)CC1OCCO1	13649935	KINWZQQPZDGOFV-UHFFFAOYSA-N	498.620	2.618	30	1	JFEF	
CCOC(=O)c1ccc(S(=O)(=O)N[C@@H](C2=CC(=O)c3c(O)ccc(O)c3C2=O)C(C)C)cc1	40919276	JMCHPXJKKGWTRN-OAQYLSRUSA-N	473.503	2.583	30	1	JFEF	
C[C@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCCN=C(N)N)C[C@]1(c1cccc(O)c1)C2	100888780	ZZQYXVBHUCVXMF-MSCFRCFQSA-N	477.653	2.915	30	1	JFEF	
C[C@]1(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl	101543715	DQECPTOKFUXHOW-FUFGTGBMSA-N	478.014	2.811	30	1	JFEF	
CCN(CC)C(=S)N/N=C1\C(=O)N(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c2ccccc21	135986219	DABFFIVMIINKME-LVWGJNHUSA-N	495.609	2.642	30	1	JFEF	
CC(C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1c-2nc(C(N)=O)c1CNC(=O)[C@H]1CC1(F)F	219542813	WAKUPTNNBJANLJ-SEEARECTSA-N	472.467	2.614	30	1	JFEF	
CCO/N=C(\C)c1ccc(OCCCCCN2CCN(c3cc[nH]c(=N)c3)S2(=O)=O)cc1	1857759471	DEIXBFZTRBKFRL-XIEYBQDHSA-N	461.588	2.871	30	1	JFEF	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)S[C@H]1CCOC1=O	2356331732	OJRPWVDDBGJONP-AWBOPNRQSA-N	496.572	2.858	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCc3ccc(O)c(O)c3)C(=O)[C@]12C	2356736985	GTMGUNDXZWZLLX-AREMUKBSSA-N	479.485	2.812	30	1	JFEF	
CS(=O)(=O)c1cccc(C(=O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)c1	95553380	QGOFFPIIAILOFO-UHFFFAOYSA-N	496.511	2.542	30	1	JFEF	
C=CCOc1cc(Cl)c(Cc2ncc(-c3ccoc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	71295252	JRHSYWYZWSYKRY-PHNZBSFLSA-N	493.965	2.727	30	1	JFEF	
COc1cc(C#Cc2cn(C3CCN(C(=O)/C=C/CN(C)C)CC3)c3ncnc(N)c23)cc(OC)c1	225161914	GFQLWXRCHNXZPP-AATRIKPKSA-N	488.592	2.712	30	1	JFEF	
CCc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n2c(Br)c(C)c(=O)n2c1=O	587890791	CNGFBPMCPZQAKI-UHFFFAOYSA-N	497.176	2.848	30	1	JFEF	
CC(C)C[C@@H]1NC(=O)O[C@@H](Cc2ccccc2)CC/C=C/CNC(=O)CC[C@@H](C=O)NC1=O	1772600285	WDGQZWBZYAYJRZ-JHKDEASRSA-N	457.571	2.669	30	1	JFEF	
COC(=O)N1CCN(/N=C/c2ccc(-c3ccc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)cc2)CC1	1857656277	HJHOWHFJBQZVTC-PXGAOIJESA-N	497.527	2.672	30	1	JFEF	
CC1(C)C(=O)CC[C@@]2(C)C3=C([C@H](O)C[C@@H]12)[C@@]1(C)C(=O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)[C@@H](O)C3=O	2356472495	ZHZRHASCKKRCIY-IUOGFAGQSA-N	472.578	2.700	30	1	JFEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)C3	42891456	KURREVPYCWFCNL-FNAXQBPKSA-N	476.566	2.750	30	1	JFEF	biogenic,in-vitro
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)C(=O)c1ccccc1	95715858	KWVOKXPADUVRHD-JXQFQVJHSA-N	461.562	2.835	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1	119262288	XSDOAUFXJBFVLE-SFOFPQKXSA-N	486.605	2.707	30	1	JFEF	in-man
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12C=C(Cl)C(=O)C=C2Cl	963668820	SDGPBWLVQQVNRI-JXQFQVJHSA-N	487.339	2.824	30	1	JFEF	
CC1=CC=C[C@@H]2[C@H](O)[C@H](C)CN2C(=O)CC(=O)C=CC(C)=CC=CC[C@H](O)[C@H](O)C(=O)C=CC=C1	2356398312	XQPJCMNTABXHMR-QODNXHDVSA-N	481.589	2.522	30	1	JFEF	
C=C1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@H](O)[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@@H]2C)[C@H](O)[C@H]1O	2356455388	QVAMWKCTDITKHT-ZRJLAADXSA-N	460.611	2.546	30	1	JFEF	
C=C1[C@H]2CC[C@@H]3[C@@]45CO[C@@](O)([C@H](OC(C)=O)[C@@H]4C(C)(C)CC[C@H]5OC(C)=O)[C@@]3(C2)[C@@H]1OC(C)=O	2356665569	MZYJKMVOFGDOJO-SQOXVYMRSA-N	476.566	2.909	30	1	JFEF	
C=C1C[C@H]2[C@](C)(CC(=O)[C@H]3C(C)(C)C(=O)CC[C@]32C)[C@H](C(=O)OC)[C@]1(C)C(=O)[C@@](C)(O)C(=O)OC	2356761637	SRZXYFCAKRTTNY-LYZFKPIVSA-N	490.593	2.842	30	1	JFEF	
C=C1C=C2[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C	2356833579	KHTDLEZHJSFANO-SPUCYACYSA-N	470.518	2.959	30	1	JFEF	
C=CC1=C2C=C(C3CC3)N(CCN3CCOCC3)C=C2C(=O)[C@](C)(OC(=O)c2ccco2)C1=O	13817918	QHVHBQARJONILC-AREMUKBSSA-N	464.518	2.655	30	1	JFEF	
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@@]2(C)C(=O)[C@](CCNC(=O)OCC)(CC[C@@H]2C)[C@@H](C)[C@@H]1O	28644025	BWNUMIIDZXNLAS-IILZKUDASA-N	453.576	2.611	30	1	JFEF	
CC(=O)Nc1cccc(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC=O)C2=O)c1	73129916	CCOCUCAVKVTDEL-XMMPIXPASA-N	454.486	2.784	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@H]1CN(C)Cc1cncnc1	95703233	FQVLGWQHTQSKDH-CEYNDMKZSA-N	486.576	2.762	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95703457	ZISYKXVWOHPYMS-NNMXDRDESA-N	464.628	2.721	30	1	JFEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95795206	LTPPVAHCAPZBBO-PNIUZAESSA-N	457.574	2.754	30	1	JFEF	
CNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc(-n3ccc4cc(C#N)cnc43)cc2NC2CC2)CC1	1772601416	JVYZULDQSNYATJ-RUCARUNLSA-N	457.538	2.901	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@]2(C)C3=C(C[C@@H]2O)[C@@H]2C[C@@H]4O[C@]45[C@H](O)[C@H](O)CC(=O)[C@@]5(C)[C@@H]2CC3)C1	2356499108	RYLWKUXPXHPXJX-RUZUFABHSA-N	486.605	2.610	30	1	JFEF	
C=C1CC[C@@H]2[C@](C)(C=C[C@H](O)C(C)(C)O)CCC[C@@]2(C)[C@@H]1CC(=O)NCCS(=O)(=O)O	2356723505	LIDNEZKYIWEYAO-LTFYTKAOSA-N	457.633	2.847	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@@H]2[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C	2356816900	DFHAFZIZPJQODZ-NYMLYKPISA-N	460.567	2.593	30	1	JFEF	
CC1=C(C)[C@@H]([C@H]2O[C@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@@](O)([C@H]2CO)[C@]43C)OC1=O	2356838754	MCUYSKMKOFTKAD-AABVWTGOSA-N	484.589	2.593	30	1	JFEF	
CSCC[C@H](NC(=O)[C@@H](CC[C@@H](NC[C@@H](N)CS)C(C)C)Cc1ccccc1)C(=O)O	26666020	QRYPFLHPYNVARG-BQJUDKOJSA-N	469.717	2.819	30	1	JFEF	
COc1ccc(S(=O)(=O)NCCCCN=c2c(C#N)c[nH]c3c2cnn3-c2ccccc2)cc1	653819866	URBYSGXWGIEVAD-UHFFFAOYSA-N	476.562	2.893	30	1	JFEF	
CC(C)[C@H](NC(=O)[C@H](N)C(C)C)C(=O)Oc1ccc(/C=C/C(=O)c2cc(O)ccc2O)c(O)c1	1857538346	CNTLOUCGUPOFAP-FQAIOHDTSA-N	470.522	2.729	30	1	JFEF	
C#CCSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N1C(=O)c2ccccc2C1=O	84724871	JQXGFQAPXALIAO-UHFFFAOYSA-N	450.476	2.628	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2	95709025	GLLAPJCJHMCGHM-ROKPMTFOSA-N	478.593	2.549	30	1	JFEF	
CNC(=O)[C@H]1CCCN1c1ccc(-c2ccnc(Nc3ccc(NC(C)=O)nc3)n2)cc1C#N	113825332	JYXIRRRXLOQEPK-OAQYLSRUSA-N	456.510	2.827	30	1	JFEF	
CN(C)[C@@H]1COc2cc(F)c(C#C[C@](C)(O)c3ccccn3)cc2-c2nc(C(N)=O)sc21	219489072	VZWASDXIWDPOPT-MWTRTKDXSA-N	452.511	2.697	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@@H]1C[C@H]1c1cnc[nH]1	1772626009	KPTDEDHZEHJTAW-HGHGUNKESA-N	488.527	2.822	30	1	JFEF	
C[C@]12C[C@@H]([C@@]34CC[C@@]5(O3)[C@H]3[C@H](CC[C@]5(C)O)[C@@]5(C)C(=O)C=CCC5=C[C@H]3O4)[C@H](C[C@@]1(C)O)OC2=O	1857556090	YARZHJIJMVBFOR-AKICEXFJSA-N	484.589	2.976	30	1	JFEF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@H](O)CC3)CC[C@@H](O)CC(=O)CC2	2356356498	ZNRNOOQTEUCKLY-XXBNENTESA-N	452.503	2.543	30	1	JFEF	
CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@@H]2[C@H](C)[C@H](C)O)C(=O)[C@@H]1O	2356715547	KYBYRSYYFWFXDN-TZDVCWQISA-N	498.613	2.801	30	1	JFEF	
Cc1ccc(S(=O)(=O)/N=C(\O)OCCC[C@H](C)NC[C@@H](O)c2ccc(O)c(O)c2)cc1	27711807	VDIFKRZJVCTOQV-MGPUTAFESA-N	452.529	2.517	30	1	JFEF	
C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(CN3OCCCC3=O)c(F)c2F)c(F)c1	34637317	OWPJTTWMJIJFQE-UHFFFAOYSA-N	463.412	2.537	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cccnc1)O2	95726977	ZMYNMXGYGZPFNF-NMMYMHLASA-N	450.583	2.980	30	1	JFEF	
O=C(Cc1ccccc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95795729	BISIZDHKPGSUTE-HFASVGIHSA-N	450.538	2.827	30	1	JFEF	
N#Cc1ccccc1N1CCN(C[C@@H](O)COCCOc2ccc(Br)cc2)CC1	103254560	LSUALCBAQMHWQL-HXUWFJFHSA-N	460.372	2.899	30	1	JFEF	
CC1=C(COc2ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc2)N[C@@H](c2ccccc2F)O1	169686466	KLFTWJZFKVEJRY-GGAORHGYSA-N	478.542	2.996	30	1	JFEF	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](C)[C@H](O)[C@@H](C)CC=C[C@H]3[C@@H]1O	299808526	OZDYYVVFUQMENY-QLZTVQJHSA-N	465.590	2.958	30	1	JFEF	
C=C1C[C@H]2O[C@@H]([C@H]3[C@H](C(C)(C)OC(C)=O)[C@@H](OC(C)=O)C=C(C)[C@H]23)[C@@]2(C)O[C@@]1(O)C[C@H]2OC(C)=O	2356437466	SYJPWVKJMBTNBD-WJBHWSNYSA-N	492.565	2.595	30	1	JFEF	
Clc1cccc2c1[C@@H](/C=N/N=C1NCCN1)c1cccc(Cl)c1[C@H]2/C=N/NC1=NCCN1	27560576	IQMPJXZVNRRXRS-LVRQPIMZSA-N	469.380	2.640	30	1	JFEF	
Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COC(=O)CN)c1=O	40913708	QYFGVTDMXHQGMT-UHFFFAOYSA-N	481.871	2.930	30	1	JFEF	
CC(=O)N(C)C[C@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95726891	ZSGAUWAHPFUYPA-KHCICDEESA-N	476.639	2.865	30	1	JFEF	
O=C(Cc1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1	95795705	BISIZDHKPGSUTE-WWPJHQMMSA-N	450.538	2.827	30	1	JFEF	
CCOP(=O)(CC(=O)N1C[C@H](OCC2CCCCC2)C[C@H]1C(=O)NCCC#N)OCC	104570728	GSWNOHLIUMNRCQ-MOPGFXCFSA-N	457.508	2.849	30	1	JFEF	
O=C(CN(Cc1ccccc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO	10450278	GBQQHIUTXSUOPE-UHFFFAOYSA-N	462.290	2.750	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95699323	NHNAKVCBFPADLA-SFYKDHMMSA-N	470.614	2.893	30	1	JFEF	
CC(=O)[C@@H](C)C[C@H](OC=O)[C@@H](C)C1=C[C@H](O)[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	135688245	UMJONRKNIGJNHH-OSOLQQOASA-N	486.605	2.776	30	1	JFEF	
CNc1ccccc1C(=O)NCCN/C(=N/CCCOc1cccc(CN2CCCCC2)c1)NC#N	140678208	DRZSDLVZXSCGEI-UHFFFAOYSA-N	491.640	2.929	30	1	JFEF	
CO[C@@H]1C=CCCC=CC(=O)O[C@H](C(C)=C[C@H](C)C(=O)C=CCC2CC(=O)NC(=O)C2)[C@H](C)[C@H]1O	2356475670	LQVKRWFHOOILCY-ULBDWQLGSA-N	487.593	2.967	30	1	JFEF	
CC1=C(O)C(=O)O[C@@H]([C@H](C)[C@@H]2CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356566918	ZKVXBJXTEJCUHN-XJWVNWQJSA-N	472.578	2.991	30	1	JFEF	
O=C1C(Br)=CC([N+](=O)[O-])=C/C1=C\NNc1nnnn1-c1cccc2ccccc12	13124178	SNISSCGAZSKFHK-ZRDIBKRKSA-N	454.244	2.638	30	3	JFEF	
C=CCN1C(=O)[C@@H](CC(=O)NCCCN2CCCC2=O)[C@]2(C(=O)OCC)CCCCCC=C12	203464890	VXLOKQXOJOWLSU-KBMIEXCESA-N	459.587	2.547	30	3	JFEF	
C=C(C)[C@]12C[C@]3(O[C@@H]1CC(=O)O2)[C@@]1(C)C(=O)O[C@@]2(C)O[C@@]34C(=O)O[C@H](c3ccoc3)[C@]4(C)C=C[C@@H]12	13380016	JTGCGVXDBJNABX-MIWWRVISSA-N	482.485	2.908	30	1	JFEF	biogenic
CN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccc(C#N)cc2)CC1	66251977	OXNOGHWXQJKIJL-RUZDIDTESA-N	466.536	2.912	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccccn1)O2	95872076	LFAMJYKWWBHGNU-NMMYMHLASA-N	450.583	2.836	30	1	JFEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	138570807	NUEYXLIGUBUGOA-XICBTIPCSA-N	450.616	2.626	30	1	JFEF	
C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3nc(C#N)c(C#N)nc3[nH]2)C[C@H](C)O1	586969454	KYYMSTSQYCCBPQ-STQMWFEESA-N	457.523	2.945	30	1	JFEF	
CCOc1ccc(OC2CCC(C(=O)NO)CC2)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1	1772606117	MTKNSCPZBLQLOL-UHFFFAOYSA-N	455.515	2.728	30	1	JFEF	
C=C1CCN([C@@H](C)C(=O)NCc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc21	13660020	LMSFQIBFHVFPEM-INIZCTEOSA-N	460.552	2.825	30	3	JFEF	
O=C[C@H](CC(=O)O)NC(=O)[C@@H](CCCCNC(=O)c1ccc2cccc(O)c2n1)c1cccs1	16051414	QXMPYGCWDMKRMF-IRXDYDNUSA-N	483.546	2.844	30	1	JFEF	in-vivo
COc1ccccc1CCNc1ncc(C(=O)N2CCN(C(C)=O)CC2)c(-c2ccc(C#N)cc2)n1	82158793	QBGIPFLGCJRWPV-UHFFFAOYSA-N	484.560	2.983	30	1	JFEF	
CC1(C)OB(c2ccc(N3CCOCC3)c([C@@H]3N[C@H](C(=O)O)Cc4cccc(F)c43)c2)OC1(C)C	962900314	PMGFCWBNHTVVRE-REWPJTCUSA-N	482.361	2.650	30	1	JFEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(COC3=O)[C@H](OC(C)=O)CCC(C)(C)[C@H]1COC(C)=O	2356485629	NTUFNQHMUNCGDR-LPIQTRDQSA-N	490.549	2.544	30	1	JFEF	
CC(=CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)[C@H](O)[C@]4(C)[C@@H]3CC[C@@]12C	2356575549	RQKPNNORGBQNHF-YCLCNXEDSA-N	462.627	2.659	30	1	JFEF	
CC[C@H](C)[C@@H](NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O)C(=O)OC	2356763387	GOJWCCCYORPUGI-CJYLHFDISA-N	471.506	2.746	30	1	JFEF	
CCCCCCCC(=O)[C@@H](O)C(=O)CCc1cc(OC)c(O)c([C@@H](CCO)C2=CCNC(N)=C2)c1	2356849173	PTMJOYHFMMJQCG-CCLHPLFOSA-N	488.625	2.989	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95701370	SORAKSLUMICNPC-PWHSHALESA-N	476.639	2.721	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2ncc(-c3cccc(C#N)c3)cc2C1=O	95701844	VGIKUUFPOPGEGA-DGGJZMOXSA-N	462.550	2.709	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@]5(O)[C@@H](O)[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C	136478047	LLALJIDXOPBDFG-ZDTBLJLZSA-N	462.627	2.770	30	1	JFEF	
N#Cc1c(Cc2ccc(S(N)(=O)=O)cc2)c(-c2ccccc2)nn1-c1nc(C(=O)O)cs1	1772607589	WIBGRSQIVXULMY-UHFFFAOYSA-N	465.516	2.804	30	1	JFEF	
N#Cc1cc2c3c(c1)c(O)c(C(=O)NCC(=O)O)c(=O)n3C[C@@H](c1ccc(C(F)(F)F)cc1)O2	1857750195	IWIBYECTCPHVMY-HNNXBMFYSA-N	473.363	2.546	30	1	JFEF	
C=C(C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]12)[C@@H](CO)OC(=O)C(C)=CC	2356551191	UNBDGQMFPPUTCP-DQBUSCJJSA-N	460.523	2.710	30	1	JFEF	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC[C@@H](N)Cc3ccccc3)c21	40972249	YZFPZLRYEFAFRR-QGZVFWFLSA-N	475.553	2.545	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1cccnc1	95714013	LSUFUYVAPQEHPK-FHAGJXEFSA-N	483.634	2.744	30	1	JFEF	
N#Cc1ccc(N(CCCCCSc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1	143775829	LOZNRCNWHBHXJN-UHFFFAOYSA-N	458.569	2.964	30	1	JFEF	
COCCN1C(=O)Cc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)cc21	221929944	TZZUEQRCYWEUTO-LNEBKTTKSA-N	458.562	2.580	30	1	JFEF	
C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@@H]3CC(=O)[C@@]21C	255273414	VONSLYSEUXFYLE-SYRPXXQVSA-N	486.605	2.563	30	1	JFEF	
CC(=O)OC[C@@]1(C)[C@H](OC(C)=O)CC[C@]2(C)C(CC[C@@](C)(O)CCO)=C(C)C(=O)[C@@H](OC(C)=O)[C@H]21	473133112	XMJCMUGHDGHZBN-XVLQYMGWSA-N	496.597	2.648	30	1	JFEF	
CN(Cc1ccc(OCCCCC(=O)NO)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	1857613367	SNDJFRCGTHHVGT-XMMPIXPASA-N	489.523	2.631	30	1	JFEF	
CO[C@@H]1C2=C(C(=O)c3ccc([C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)c(O)c3C2=O)c2c(O)cc(C)cc2[C@H]1OC	2356324398	QXVJOSLNSWQRDN-BGPMOOAPSA-N	496.512	2.527	30	1	JFEF	
O=C(C[C@@H](Cc1ccc(-c2ccccc2CO)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO	13436303	KRMDDILTPWLCKE-QQSVUBKYSA-N	460.530	2.675	30	1	JFEF	
N=C(N/N=C\c1ccc2nc(-c3ccc(/C=N/NC(=N)N4CCCC4)cc3)cn2c1)N1CCCC1	40496468	BDDYXBOSPRPLRF-OVUJDUFUSA-N	470.585	2.909	30	1	JFEF	
Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc(C)c2o1	43119938	YHTZPOXDQYMATN-FQEVSTJZSA-N	450.543	2.892	30	1	JFEF	
N#Cc1sccc1-c1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2ccccc2)cc1	71334197	XSCNNNHNWAMXEJ-GMKZXUHWSA-N	475.570	2.988	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701835	BOOFTXQBSTYLBJ-GGUMNFRJSA-N	479.552	2.709	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95725911	KJONWMNTULJFHP-WOIUINJBSA-N	479.643	2.657	30	1	JFEF	
Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CC5CCCC5)cc4)[C@H]3C2)c1	95874979	NCFVFBLTZRZDSV-DGWZTRNLSA-N	482.650	2.575	30	1	JFEF	
CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	253982892	MGQUMSFBIYXTTE-DVVRWLPYSA-N	460.567	2.977	30	1	JFEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)cc1	586940444	RMGCPDFZQCHCGD-UHFFFAOYSA-N	487.847	2.581	30	1	JFEF	
Cc1ccc(CN2CCC(c3noc(CN(C)c4ncc(/C=C/C(=O)NO)cn4)n3)CC2)cc1	1857607383	DCDHOYQKXOFSRO-BQYQJAHWSA-N	463.542	2.703	30	1	JFEF	
C=CC(C)(C)[C@]12Nc3cc4c(cc3[C@]1(O)C[C@]1(NC(=O)[C@H]3CCCN3C1=O)O2)C=CC(C)(C)O4	2356324609	KQSNCKYUOHBTBD-VOESYKHASA-N	465.550	2.630	30	1	JFEF	
CC=C(C)C(=O)OC[C@]1(O)C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](OC(=O)C(C)=CC)C(=O)C=C(C)[C@@H]21	2356454670	SOZAZZBFZWENCE-NADAELCOSA-N	460.523	2.592	30	1	JFEF	
C=C1[C@H]2[C@H](O)[C@]3(O)CC(=O)C(C)=C([C@@H](O)[C@@H](O)[C@@]2(C)CC[C@H]1OC(=O)C=Cc1ccccc1)C3(C)C	2356489134	LMHMWINKBZRNRU-ZORZFMDZSA-N	496.600	2.727	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)C1CC1	95703109	RFBFKJWIMZCTJL-XFAGBWLFSA-N	497.617	2.862	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95708619	IBWQKZVMTHJIOS-ZRCGQRJVSA-N	493.670	2.904	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95725914	KJONWMNTULJFHP-CNNODRBYSA-N	479.643	2.657	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95728183	QCJKOGQIZFDQTI-KHCICDEESA-N	496.583	2.892	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95735494	YPWSXDREONXLFW-STWLZBDKSA-N	492.682	2.965	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	135668176	IYJCHCJFKFPISJ-OSRZGQGSSA-N	486.605	2.610	30	1	JFEF	
CC(C)=CCC/C(C)=C/CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	195442712	WJEJAUNPLGBEGH-AXKPRYCLSA-N	488.625	2.984	30	1	JFEF	
CC(=CC[C@@]12O[C@@]1(C(=O)OCCCCO)C(=O)c1ccccc1C2=O)CCc1cc[nH]c(=N)c1	2356294570	UUNXUSRMNMHXNE-IZZNHLLZSA-N	464.518	2.666	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4[C@H](O)[C@@H]5O[C@]56[C@H](O)C=CC(=O)[C@@H]6[C@@H]4CC[C@]23C)C1	2356403724	SSDZJKXHHVQDAH-QFPJUINHSA-N	456.579	2.961	30	1	JFEF	
CCC[C@H](C(=O)c1cc([C@H](C(C)=O)C(C)C)c(O)c(C=O)c1O)[C@@H]1C[C@H](O)[C@]2(O[C@@H]2CC)[C@@H](O)O1	2356482848	ULSKFTPQAMQIIS-SWCRBOHBSA-N	492.565	2.854	30	1	JFEF	
CC1=C(O)C(=O)O[C@@H]([C@@H](C)[C@@H]2CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356566916	ZKVXBJXTEJCUHN-MKRWHVHGSA-N	472.578	2.991	30	1	JFEF	
CC(C)C[C@H](NC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)C(=O)NCC#N	82065384	FFIMVYBIZBUMOR-HNNXBMFYSA-N	460.888	2.640	30	1	JFEF	
CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OCCC=O)c1)OC(C)=O)CNC(=N)NC	85628386	UDYUVSNRKAVWEN-HLAWJBBLSA-N	465.591	2.525	30	1	JFEF	biogenic,in-vitro
C[C@H]1CN(NC[C@@H](O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2)C[C@@H](C)O1	473134892	JIVVUPWZBDEZRS-XGJFPXKWSA-N	457.518	2.935	30	1	JFEF	
CC(C)(O)/C=C/Nc1cc(-n2ccc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772622719	UANKSFSMEGRREW-OVKVCFKUSA-N	466.517	2.827	30	1	JFEF	
CC1(C)O[C@](O)(C[C@]23C[C@]45C[C@]4(C[C@@H]2O3)[C@H](c2ccoc2)OC5=O)C[C@H]1[C@]1(C)C=CC(=O)O1	2356590703	YQAXJVKANJHQPH-KKOMAMHQSA-N	456.491	2.951	30	1	JFEF	
Cn1cncc1CN1C[C@@H](N(Cc2ccccc2F)S(C)(=O)=O)Cc2cc(C#N)ccc21	28815802	MPHYTMXCURGTIT-FQEVSTJZSA-N	453.543	2.824	30	1	JFEF	
CC(=O)OC[C@@]12[C@H](CCC[C@@]13CO3)[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C(=O)[C@@H]2OC(C)=O	70454062	OATKJIMDMRXKBR-BSMWEADFSA-N	460.479	2.523	30	1	JFEF	biogenic,in-vitro
CC(C)CC(=O)O[C@H]1OC=C(COC(=O)CC(C)(C)O)C2=C[C@@H](OC(=O)CC(C)C)[C@]3(CO3)[C@H]21	100777242	QHYRSOLVOPZTHU-FQESCDNSSA-N	480.554	2.803	30	1	JFEF	endogenous,in-man
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)O	587896178	ILWQVVCKGNQAQG-UHFFFAOYSA-N	481.357	2.843	30	1	JFEF	
CC1(C)O[C@H](C(=O)Nc2nc3ccccc3s2)[C@@H](C(=O)N2CCN(c3ccccc3C#N)CC2)O1	1772602610	PHYXACUBWJPYHE-SFTDATJTSA-N	491.573	2.975	30	1	JFEF	
CC1(C)[C@@H](O)CC[C@@]2(C)C3=C([C@H](O)C[C@@H]12)[C@@]1(C)C(=O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)C(=O)C3=O	2356728432	JLZBFBIKPBNFQN-CRSXRZPJSA-N	472.578	2.700	30	1	JFEF	
C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3ccc(o3)[C@H]1OC(C)=O)OC2=O	2356799857	UYLCSWKHHKYYGQ-BVQNOIMMSA-N	474.462	2.637	30	1	JFEF	
C=C1C[C@H](O)C=C(C)[C@H](O)C[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@H]12	2356801151	RKINULVYZOTIJV-WLMYTRKSSA-N	492.565	2.870	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H]([C@H](O)C[C@H]4C[C@@H](O)CC[C@]34C)[C@@]23O[C@@H]13	2356868255	WZXDUFKPIPWSLK-AERYBDEHSA-N	458.551	2.771	30	1	JFEF	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)[C@H]2c2ccccc2)cc1	104028286	XHQZUTNHSWRWTD-AGGMBTAESA-N	472.563	2.785	30	3	JFEF	
COCCN(C)S(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1	73161420	XTDSCYOOKNWQST-UHFFFAOYSA-N	451.928	2.779	30	1	JFEF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@@H](O)CC3)CC[C@@H](O)CC(=O)CC2	85626631	ZNRNOOQTEUCKLY-AUSIDOKSSA-N	452.503	2.543	30	1	JFEF	biogenic,in-vitro
O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95795247	DRZNMONMJLUVJV-GNKBHMEESA-N	450.579	2.543	30	1	JFEF	
COc1ccc(Cn2c(/N=C3/CCCN3C)nc3c2c(=O)n(CC2CC2)c(=O)n3CC2CC2)cc1	100740331	NQNCGLJSKXRTET-MEFGMAGPSA-N	476.581	2.992	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1C[C@H](C)[C@H](OC(C)=O)CC[C@]2(C)O[C@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	2356632609	DWTWFYBPORZJHJ-KOMYOFJUSA-N	464.511	2.559	30	1	JFEF	
C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccc3c(c2)OCO3)C1=O	95600746	HGDUQYUAAJLKHJ-CJAUYULYSA-N	452.507	2.521	30	3	JFEF	
CCC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cccc3c(Cl)cccc23)CC1	27895612	JAJDQBTVKBIUHQ-FQEVSTJZSA-N	494.061	2.842	30	1	JFEF	
Cc1cc2cc(N/C(=N\C#N)N[C@@H]3CCCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1	43014763	GJSIDPZVYHJMJY-HXUWFJFHSA-N	450.543	2.973	30	1	JFEF	
CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	64437223	LZUCOOYZIVRHBY-HLRQEUIKSA-N	453.580	2.689	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@H]1CC(C)C	82236519	RHHYPAAEPFCBES-NHCUHLMSSA-N	491.032	2.932	30	1	JFEF	
Cc1cc(C#N)cnc1C(=O)Nc1cc([C@@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c(F)cn1	167735266	VAFUDQUXHDFJQT-RTBURBONSA-N	450.396	2.972	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C\C=C\[C@H]2O[C@H]3C[C@@H](C)O[C@H]3[C@H]2O)C(=O)N1C	257553728	UIINQEVAMDOHAP-HFHAPJRTSA-N	455.551	2.951	30	1	JFEF	endogenous,in-man
CCOC(=O)c1nn(C(=O)[C@@H](C)Cn2nc(C)c(Br)c2C)c(OCC)c1C#N	587877028	XWERNCLQNTXHPJ-JTQLQIEISA-N	452.309	2.883	30	1	JFEF	
Cc1cc2nn1CC/C=C/COc1ccc(cc1Cl)C[C@@H](C(=O)NC1(C#N)CC1)NC2=O	1772589245	AZDILRCJGPIBEA-BWDYHRDRSA-N	453.930	2.697	30	1	JFEF	
CNC[C@@H]1CCN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356827223	HOKLHGBWGGULSG-DODGFVBASA-N	486.657	2.522	30	1	JFEF	
CN(C(=O)c1cccnc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O	40939068	VKRCGESNHINTGO-UHFFFAOYSA-N	467.489	2.707	30	1	JFEF	
CCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C	58587316	SDWSIAIUEHHIIK-AUZZVUTOSA-N	452.494	2.559	30	1	JFEF	
CC1=C2OCCCCN3C(=O)[C@](O)(c4cc(I)ccc43)[C@]2(C)SC1=O	71296512	UGOQDMWJMNCYDJ-QZTJIDSGSA-N	471.316	2.942	30	1	JFEF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1cccc(C#N)c1)C3	82196145	LTRBWDQFWRABHD-UHFFFAOYSA-N	473.455	2.936	30	1	JFEF	
N#Cc1ccc(-c2cc3c(O)c(C(=O)NCCC(=O)O)ncc3n(Cc3ccccc3)c2=O)cc1	169711023	BILZBWGMJDNRSC-UHFFFAOYSA-N	468.469	2.894	30	1	JFEF	
C[C@H](Nc1ncnc(N)c1C#Cc1cnccn1)c1nc2cccc(F)c2c(=O)n1-c1cccnc1	219066868	YEIATYTWYNVXMF-HNNXBMFYSA-N	479.479	2.655	30	1	JFEF	
COc1ccc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)nn2)cc1OC	220466080	OSHOVYZSVKRYIM-XMNZWCOLSA-N	490.539	2.782	30	1	JFEF	
CCCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C	253695553	BQEJAAIPKDQEPV-RJHOVDILSA-N	466.521	2.949	30	1	JFEF	
CC(C)[C@H](C)[C@@H]1O[C@@H]1[C@H](C)[C@@H]1[C@H](O)C[C@]2(O)C3=CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3C(=O)[C@H](O)[C@@]12C	2356410004	ZAOZDIJSQRFOIC-WXCPSSSWSA-N	474.638	2.778	30	1	JFEF	
C=C1CC[C@H](OC(C)=O)[C@]2(C)[C@H](OC(C)=O)CCC(C)=C[C@@H]3OC(=O)[C@H](C)[C@]3(O)[C@H](OC(C)=O)[C@H]12	2356490995	BTUXYSHCOAGREH-JDDAMVAWSA-N	492.565	2.787	30	1	JFEF	
CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]312	2356550876	MGQUMSFBIYXTTE-ZGTNUHOWSA-N	460.567	2.977	30	1	JFEF	
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@H](/C=C/c1ccccc1)CC#N	29126894	RMNDMIMZDUFCHM-WRBWEIJPSA-N	459.554	2.953	30	1	JFEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(F)c2)CC[C@@]3(O)[C@H]1C5	95555029	ZEFHXWPNPMUZMJ-HJUABUFYSA-N	450.510	2.670	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2	95709022	GLLAPJCJHMCGHM-SKPFHBQLSA-N	478.593	2.549	30	1	JFEF	
CCN(CC)C(=S)N/N=C1\C(=O)N(CN2CCN(c3ccc(F)cc3)CC2)c2ccccc21	135986162	VRAOSNXNWDIHJA-ROMGYVFFSA-N	468.602	2.872	30	1	JFEF	
CCN(CC)CC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O	220158114	UGWFQPFJPGCGDD-NRFANRHFSA-N	472.545	2.774	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3cccnc3)n2)CCN(C(=O)OCC(F)(F)F)CC1	222094614	QHWQAHGNFCIKJD-UHFFFAOYSA-N	451.409	2.524	30	1	JFEF	
C[C@]1(c2ccc3ccccc3c2)NC(=O)N(C[C@@H](O)CN2CCN(c3ccccc3C#N)CC2)C1=O	1857653711	SYACUACTNAGKMI-RBJSKKJNSA-N	483.572	2.662	30	1	JFEF	
CC1=C[C@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1	2356330708	PWZWGNUVFGTEBA-GVAUOCQISA-N	466.626	2.981	30	1	JFEF	
O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CCN(Cc4ccncc4)CC3)cc2)cc1)NO	27646555	GYPXHBYXWYRUQS-BJMVGYQFSA-N	471.561	2.852	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C	82236813	IPKMBAKKGMSZTN-YADHBBJMSA-N	491.032	2.932	30	1	JFEF	
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1nc(Nc2ccc(N3CCOCC3)cc2)nc2[nH]cnc12	89469473	VJZLATBXABEKKF-XLIONFOSSA-N	489.584	2.520	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95699362	SGHVZIMADBHRDF-NMMYMHLASA-N	478.655	2.575	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95703450	ZISYKXVWOHPYMS-IPJJNNNSSA-N	464.628	2.721	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2	95709788	LNJUYTBHYGPGFC-WATLYSKOSA-N	492.620	2.795	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccn3)cc1)[C@@H]2CO	95875777	AZWFIUQRPLHDTE-PVHODMMVSA-N	452.558	2.941	30	1	JFEF	
COc1ccc(/C=N/n2c(C(F)(F)F)nn(CN3CCN(c4ncccn4)CC3)c2=S)cc1	103220502	WAUMJVFHNOCYBV-LGJNPRDNSA-N	478.504	2.893	30	1	JFEF	
CN(C)c1cccc2c(S(=O)(=O)N[C@H](CC(N)=O)c3nc4cc(Cl)nc(C#N)c4[nH]3)cccc12	586935537	LQTBLUMUFIYCSC-OAHLLOKOSA-N	497.968	2.597	30	1	JFEF	
CC1(C)C[C@H]2C(=O)N[C@H](C(=O)NC3(C#N)CC3)Cc3ccc(c(Cl)c3)OCC=CCCN2C1	1857744304	YQNUJUMKAQIILV-PMACEKPBSA-N	471.001	2.979	30	1	JFEF	
O=[N+]([O-])c1cccc(/C=N/c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)c1	1911576306	LBDMXCXFSUXLFL-KOEQRZSOSA-N	490.524	2.947	30	1	JFEF	
CC(C)=CC(=O)O[C@@H]1C=C[C@](C)(CC[C@H](O)C(C)(C)O)CC=C(CO)C(=O)C=C[C@@]1(C)O	2356625269	GFAQUYIQNBAVAL-PEARBKPGSA-N	450.572	2.538	30	1	JFEF	
O=C(NO)[C@@H]1CN(C(=O)c2ccccc2)CCCN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1	13561007	AOPSFGSGYVNAEJ-QHCPKHFHSA-N	495.557	2.890	30	1	JFEF	
O=C(NCC(=O)N1[C@H](C(=O)O)CC[C@@H]1c1ccccc1O)[C@@H](S)Cc1ccc(Cl)cc1	13756777	GRBDVLQGSAADPT-AOIWGVFYSA-N	462.955	2.820	30	1	JFEF	
O=C(N[C@@H]1CCOC[C@@H]1C(=O)NO)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)s1	72127804	CEPBACGAYUGFIU-QWHCGFSZSA-N	468.457	2.805	30	1	JFEF	
O=C1C=CC2(C=C1)[C@@]1(c3ccc(O)cc3)C(=O)c3cc(O)cc(O)c3[C@]2(C(=O)O)c2cc(O)cc(O)c21	238766362	FLAXEMSNQLQXSD-IZLXSDGUSA-N	498.443	2.763	30	1	JFEF	
N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]12C=C(Cl)C(=O)C=C2Cl	963668818	SDGPBWLVQQVNRI-AXHZCLLHSA-N	487.339	2.824	30	1	JFEF	
NC(=O)c1ccc(CC(=O)N[C@@H](C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1	1857541515	QJPIUMYVRWKORX-OAQYLSRUSA-N	457.408	2.775	30	1	JFEF	
C[C@]12C[C@H](Cc3ccc4c(c3)CC[C@@H]3[C@@H]4C[C@H](O)[C@]4(O)CC=CC(=O)[C@]34C)O[C@H](O)[C@]1(C)O2	2356431805	GGGQSQPWDFDBEV-IGCZGEBXSA-N	454.563	2.561	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H]2CO[C@]3(O)C[C@H]4[C@@H](C[C@H](O)C5=CC=CC(=O)[C@@]54C)[C@@H]4CC[C@]2(O)[C@]43C)C1	2356527959	PXDXIMCPTJCYRN-WHOYTKADSA-N	484.589	2.593	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32C)C1	2356538414	DASIIWZHZVHTSC-AYKKTHFMSA-N	484.589	2.674	30	1	JFEF	
C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)C(=C[C@@H]1OC(C)=O)[C@@H]2OC(C)=O	2356793329	HFERLYAGTFWNNU-XIDJMPLASA-N	458.463	2.776	30	1	JFEF	
C#Cc1cc2c(C)c(Cc3cccc(NS(=O)(=O)NC)c3)c(=O)oc2cc1OC(=O)N(C)C	103251013	SFRCUSQWFSCQQN-UHFFFAOYSA-N	469.519	2.610	30	1	JFEF	
CC1(C)C(=O)/C=C\C(=O)C(C)(C)C(=O)/C=C/C(=O)C(C)(C)C(=O)/C=C/C(=O)C(C)(C)C(=O)/C=C\C1=O	105479937	ZESYLGKHDBKSPD-PORRXPHMSA-N	496.556	2.882	30	1	JFEF	
CO[C@@H]1[C@H](C)O[C@@H](OC[C@]23C[C@@H]4[C@@H](C)CC[C@@H]4[C@@]4(C#N)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)[C@@H](O)[C@@H]1O	169359652	AFOUVXGKYMQQDN-PWAPBUOVSA-N	489.609	2.734	30	1	JFEF	
CS(=O)(=O)Nc1ccc(-c2ccc(C[C@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1	219319397	VTAUSOLFMBFCJS-RYTRXMBJSA-N	456.543	2.556	30	1	JFEF	
C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23[C@H](O)/C=C/[C@@](C)(O)C1=O	255262222	RERIIFVZOREWKX-KXBHCPQFSA-N	465.590	2.587	30	1	JFEF	
CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(C#N)c2[nH]1	586936292	KRYXBLBBZXYSQO-INIZCTEOSA-N	452.945	2.542	30	1	JFEF	
CC=CC=CC(=O)[C@]12C(=O)C(C)=C(O)[C@](C)(O)[C@@H]1[C@H]1C(=C(O)C=CC=CC)C(=O)[C@@]2(C)C(=O)[C@@]1(C)O	2356597810	VNCFIIWODJHVEC-FZKQQXRFSA-N	496.556	2.939	30	1	JFEF	
C[C@@H]1O[C@H](O[C@@H]2CC[C@H](c3ccc4c(c3O)C(=O)C(CC(=O)O)=C(O)C4=O)O[C@H]2C)CC[C@H]1O	2356668791	BMYQPCITONWHIF-AWRZGQAYSA-N	476.478	2.569	30	1	JFEF	
COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)NCCC#N)c(OC)c1OC	4041845	AHMMSNHAHKDQDC-TZIWHRDSSA-N	452.511	2.900	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701834	BOOFTXQBSTYLBJ-LLJLJFOGSA-N	479.552	2.709	30	1	JFEF	
Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@]3(=O)=NCCCCN3C(=N)N2)c1	1857611921	BDYVDSYSQZOWID-KATKFWMUSA-N	469.546	2.885	30	1	JFEF	
COC(=O)[C@@H](CC(C)C)NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O	2356497833	AHSHWMDROLHSNL-DLUDVSRJSA-N	471.506	2.746	30	1	JFEF	
CCCCCCCCC[C@H](CC(=O)NCCN)N1CC(=O)N(O)[C@H](Cc2ccccc2)C1=O	2356794918	IFIIOFGCEDKQMP-FGZHOGPDSA-N	460.619	2.632	30	1	JFEF	
COc1cc(COc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1	13518156	NSLCGVDBXCHQFK-OAQYLSRUSA-N	493.582	2.619	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccccn2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	95726495	LBPMIICUTGGRBI-OHUGHZGNSA-N	483.634	2.744	30	1	JFEF	
C=C1C(=O)[C@]23C[C@@]1(OC)CC[C@H]2[C@@]12C=CC(=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OCc1ccccc1	101858581	KUDQNOZHDJWTRJ-OFJHXLCQSA-N	462.498	2.727	30	1	JFEF	
CC=C(C)C(=O)OC[C@]1(O)C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](OC(=O)C(C)=CC)C(=O)C=C(C)[C@@H]21	2356454669	SOZAZZBFZWENCE-LSVFEGGTSA-N	460.523	2.592	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@](O)(CCNC(=N)NC)[C@H]2C1	2356460798	KBAYZSNCMFKTKJ-NCZKCWFRSA-N	454.615	2.680	30	1	JFEF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](O)[C@H](C)[C@](C)(C[C@H](O)c3ccoc3)[C@@H]1CCC[C@]21CO1	2356571892	IHHPFEMYUJZPAU-OVPAVYSXSA-N	450.528	2.770	30	1	JFEF	
COc1cc(N/C(=N\C#N)N[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)cc2cc(C)oc12	43025081	KFVFDYSVELQTJF-IBGZPJMESA-N	466.542	2.592	30	1	JFEF	
CC1=C2OCCCCN3C(=O)[C@](O)(c4cc(I)ccc43)[C@@]2(C)SC1=O	71296511	UGOQDMWJMNCYDJ-ZWKOTPCHSA-N	471.316	2.942	30	1	JFEF	
N#CCCNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	82210627	VUWPUHUSCMTHQS-DHIUTWEWSA-N	484.597	2.899	30	1	JFEF	
O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C#Cc3cccnc3)ccc1-2	219819018	SMVBQWKSCVWAAQ-NRFANRHFSA-N	464.481	2.875	30	1	JFEF	
COC(=O)c1cc(Br)c2[nH]c(CN(C)S(=O)(=O)c3ccc(C#N)cc3)nc2c1	586928758	IMAXGLHMCVZYKC-UHFFFAOYSA-N	463.313	2.804	30	1	JFEF	
NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(N=C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cc1	653696912	ZZGZXKHCFDTMJM-UHFFFAOYSA-N	480.462	2.959	30	1	JFEF	
CC(C)C(O)=CC(=O)[C@]1(C(=O)[C@]2(C)C[C@H](C(C)(C)O)OC2=O)C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](C)(O)C1	2356407178	RVUFPBKHGXMUHA-BZHNDSJWSA-N	480.598	2.624	30	1	JFEF	
CC1=C(C)[C@@H]([C@H]2O[C@]3(O)C[C@H]4[C@@H](C[C@@H]5O[C@@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@@](O)([C@H]2C)[C@]43C)OC1=O	2356488432	MFPJMEIBOYFMKC-FCROWBAWSA-N	484.589	2.832	30	1	JFEF	
CC[C@H](C)c1cc(C(=O)[C@H](C(C)C)[C@@H]2C[C@H](O)[C@]3(O[C@@H]3CC)[C@@H](O)O2)c(O)c(C=O)c1O	2356491507	KJXVOXDWWAXZJY-QCVYILCRSA-N	450.528	2.895	30	1	JFEF	
CNC(=O)Cc1cccc(NC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)c1	2356755554	WCPFBEBTILPITN-HHHXNRCGSA-N	490.512	2.969	30	1	JFEF	
COC1=C/C(=C/NNc2ccc(S(=O)(=O)Nc3ccccc3C(=O)O)cc2[N+](=O)[O-])C=CC1=O	38175994	FQCPYSKBTZLWPA-OUKQBFOZSA-N	486.462	2.563	30	3	JFEF	
COc1c(N2CCN(CC/C(C)=N/O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	72116418	RDFZOTBKBPWJOS-AZRQGOPLSA-N	460.506	2.933	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2ncc(C#Cc3ccccc3)cc2C1=O	95711170	JTZDMLRAOLJWAM-YDIMBITNSA-N	461.562	2.570	30	1	JFEF	
C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@@]21C	138185197	VONSLYSEUXFYLE-MHZAVDTFSA-N	486.605	2.563	30	1	JFEF	
C[C@H]1[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@@H](C)C(=O)[C@@H](CO)CC=C[C@@H]3[C@H]2O[C@@]12C	2356689367	GLCQILWZXNNVNR-PPEIJYSFSA-N	481.589	2.603	30	1	JFEF	
COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(OC)c(OC)c2)cc1	104009308	PWTVIHITUYRBKN-SADKCHQCSA-N	455.463	2.999	30	3	JFEF	
Cc1cc(S(N)(=O)=O)ccc1NC(=O)COc1ccc(Cl)cc1C(=O)c1cncc(C#N)c1	13679770	CSGMCSJYBVKFTQ-UHFFFAOYSA-N	484.921	2.811	30	1	JFEF	
CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O	45496631	DRTDWJXSZRHXMO-IUDNVTBVSA-N	487.593	2.967	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95708915	ULLSTWRFAGHMOM-MZLICYQSSA-N	463.578	2.764	30	1	JFEF	
O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3cccc(F)c3)nc(C#Cc3ccccc3)nc21	1857606022	MZFRRFIKWVFNDO-IRYUZJHDSA-N	469.520	2.932	30	1	JFEF	
C=C1[C@]23C(=O)O[C@@H](C)[C@@]2(O)C(=O)[C@@]1(C)[C@@H](OC(C)=O)C1=C(C)[C@@]2(C=CC(=O)OC2(C)C)CC[C@]13C	2356718693	DBPLAZICOMCSTQ-CHNZKMFWSA-N	484.545	2.734	30	1	JFEF	
COC(=O)CCCC1=CC2=CC(=O)[C@](C)(OC(=O)c3cccs3)C(=O)C2=CN1CCCCO	13816845	ZYRCUAOZOULVDQ-DEOSSOPVSA-N	473.547	2.941	30	3	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2	61922529	VKSOWNIUNHUMMN-SGIRGMQISA-N	498.668	2.788	30	3	JFEF	
N#Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2c2cc(C(=O)NCc3cccnc3)no2)cc1	61929857	CEBLTPXDVPSHDZ-HXUWFJFHSA-N	451.508	2.787	30	3	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)Cc1cccnc1	95708503	LCFZWTHLHXGWJN-UZINWLIJSA-N	485.588	2.624	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95716755	YSLQAZIAGPBNQE-TYBLODHISA-N	492.682	2.821	30	1	JFEF	
COc1ccc(-n2cc(CNC[C@@H]3C(=O)O[C@H]4[C@H]3CCC(C)=C3C[C@H]5O[C@@]5(C)[C@@H]34)nn2)cc1	103259253	CCAASCQPFWQNFM-AGPOQUPFSA-N	450.539	2.811	30	1	JFEF	
COc1ccc(/C(=N/NC(N)=S)c2cccc(/C(=N/NC(N)=S)c3ccc(O)cc3)c2)cc1	145556472	SCMIRCLRIGLBMK-DSKJESRBSA-N	478.603	2.572	30	1	JFEF	
CCOc1ccc(-c2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)c(Cl)c1	653779445	HZEKLMCLIGVEIO-HXUWFJFHSA-N	469.947	2.690	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@@H]2[C@H](C[C@H](O)[C@@]2(O)CCNC(=N)NC)[C@@]2(O)CC=C[C@H]1C2	2356415977	DEWVZMGRCVNZMW-YMMNNGBKSA-N	478.637	2.846	30	1	JFEF	
C=C1[C@]2(C(=O)OC)[C@@H](OC(C)=O)C(=O)[C@]1(C)C[C@@H]1C(C)=C3C(=CC[C@@]12C)C(C)(C)OC(=O)[C@H]3O	2356719031	MZDDZQHJGYVFIB-LEVVXDQUSA-N	472.534	2.592	30	1	JFEF	
CC(C)C[C@H](NC(=O)c1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1)C(=O)NCC#N	34358971	IHSFVXNZOJWAAM-DEOSSOPVSA-N	490.608	2.821	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C#N)cc3)cnc2O[C@H]1CN(C)Cc1cncnc1	95729916	FHOVSKLEAOEHJO-CEYNDMKZSA-N	486.576	2.762	30	1	JFEF	
C[C@@](O)([C@@H]1C[C@@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@@H]3CC[C@@]21C	257628998	XSDOAUFXJBFVLE-LKTYSXFQSA-N	486.605	2.707	30	1	JFEF	endogenous,in-man
Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)CC[C@@H]4[C@H](C)NC(=O)[C@H](C#N)[C@@H]4C)CC3)n2)cc1	618014988	HIQQVCVRDQNJKN-MJCUUPPCSA-N	478.597	2.941	30	1	JFEF	
CC(=O)O[C@@H]1C=C[C@H](C)[C@H](C(C)=CC=C[C@H](C)C[C@@H]2O[C@@H]2[C@H](C)O)OC(=O)C[C@H](O)CC[C@]1(C)O	2356443435	MAXXBZKHXTUIQE-DQKKWPFJSA-N	494.625	2.995	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95708624	IBWQKZVMTHJIOS-MIZPHKNDSA-N	493.670	2.904	30	1	JFEF	
CC(C)(C)OC(=O)NCCN/C=C1\C(=O)CC[C@@]2(C)c3cc4c(cc3C(=O)C(=O)[C@@H]12)C(=O)C=CC4=O	169724439	AEWGKXDHWIDLSO-FSZFRPOPSA-N	492.528	2.622	30	1	JFEF	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(C[C@@H]2CCN(C)C2)C1=O	201257244	SWOPONDCFMTHPQ-OJCNWMGTSA-N	460.622	2.884	30	1	JFEF	
O=C(O)CN1CCC(c2c(C#Cc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)CC1	223040276	MUPLHCQEJJVLKA-UHFFFAOYSA-N	496.571	2.778	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C(=O)[C@H](C)CCC[C@](C)(O)[C@@H]2OC(=O)C(C)C	238779749	BJQNXQGBVGOSIN-XTIXZTKJSA-N	450.528	2.670	30	1	JFEF	
C[C@]1(CN)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccccc1	473152359	SZOOSXDLPQNLHG-HZJPNHCESA-N	497.502	2.875	30	1	JFEF	
C[C@H](F)[C@H](C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772603395	KLBPPKOIYGZGRH-ZJNRKIDTSA-N	457.485	2.684	30	1	JFEF	
N#Cc1cccc(CN(Cc2cccc(C#N)c2)[C@@H]2CO[C@@H](CNC(=O)c3ccccc3)[C@H]2O)c1	2356287926	SERJIDAYUACJFH-PVHODMMVSA-N	466.541	2.990	30	1	JFEF	
C=C(C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C=CC(C)=C[C@@H](CO)CCO)[C@@H](C)O	2356534779	QRWBFJVOYWUREI-MVGXALOMSA-N	450.572	2.863	30	1	JFEF	
C[C@@H]1O[C@H](O[C@@H]2CC[C@H](c3ccc4c(c3O)C(=O)C(CC(=O)O)=C(O)C4=O)O[C@@H]2C)CC[C@@H]1O	2356668792	BMYQPCITONWHIF-DGYZWMMHSA-N	476.478	2.569	30	1	JFEF	
C=C(C)[C@@H](NC1=N[S@@](=O)N=C1Nc1cccc(C(=O)N(C)C)c1)c1ccc2c(c1)OCO2	2356704837	JXBGXYGHJPUWCY-WHUARKNTSA-N	453.524	2.825	30	1	JFEF	
CO[C@@H]1C[C@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccccc2)[C@@H](C)O1	17187699	UPVTZWFGRUWONI-RPTUDFQQSA-N	451.453	2.676	30	1	JFEF	
COc1cccc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)c1	70667228	QXVWPAURSSLZKZ-RUZDIDTESA-N	465.458	2.857	30	1	JFEF	
COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@@H](N)C4)n(Cc4ccccc4)c3c2=O)c1	73278850	ZHBHUYVIDPMXDX-OAQYLSRUSA-N	496.571	2.937	30	1	JFEF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95869111	SVHDJHXOVPVBNZ-PONJGIIJSA-N	495.580	2.832	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	118937450	IBJZGHYOMSKIJB-LBMGKEKUSA-N	486.605	2.514	30	1	JFEF	endogenous,in-man
C[C@H]1C[C@@H]([C@@](C)(O)[C@@H]2CC[C@]3(O)[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)OC(=O)[C@@H]1C	257544469	SPZVPSAUINZULS-TYRMPYHNSA-N	488.621	2.546	30	1	JFEF	endogenous,in-man
C[C@@H](CO)NC(=O)C1=Cc2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ccc2OC1	587884491	MREAFHNFQLAVID-HNNXBMFYSA-N	473.356	2.977	30	1	JFEF	
CC(C)(C)OC(=O)n1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)nc1=O	587891331	YRSQFCBUHRMWRE-UHFFFAOYSA-N	452.294	2.749	30	1	JFEF	
COc1ccc([C@@]23Oc4cc(C#N)ccc4[C@]2(O)[C@H](O)[C@H](C(=O)N(C)C)[C@H]3c2ccccc2)cc1	1911573375	VPRCOHGQEPEOBY-YQAJTNRGSA-N	470.525	2.905	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2	95714128	KGVUWEXAXXKJAO-ROKPMTFOSA-N	499.633	2.774	30	1	JFEF	
COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccc(C#N)cc4)cc3C(=O)N2C)O1	95892242	MRNVDQKPBDEHGP-KAGYGMCKSA-N	463.490	2.754	30	1	JFEF	
C=C1C[C@H]2[C@]3(C)CCC(=O)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OCC)C(=O)[C@]12C	1857647994	OTOPJMIRVXJOPK-DIEBFMLZSA-N	488.577	2.594	30	1	JFEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@@H]3O[C@]4(O)[C@H](C)[C@H](C)OC(=O)[C@]4(C)[C@H]3C2=CO1	2356374160	PBISBEASQMKTKM-ROMYJKEZSA-N	450.915	2.724	30	1	JFEF	
C=C1[C@]2(C(=O)OC)C(=O)[C@](C)(O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(CCC(=O)O)C(C(C)(C)O)=CC[C@]12C	2356788904	CQJRHJLQZVCBIG-CLCGMKDBSA-N	476.566	2.609	30	1	JFEF	
CN(C)CC(=O)N[C@@H]1C[C@@H]2O[C@@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(C#Cc2ccccc2)cc1	95798007	KCQWORZODIEPOE-QXLMEFJZSA-N	476.617	2.763	30	3	JFEF	
N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc(C(F)(F)F)cs3)CC2)CC1	84690194	QVMBVVATXDOAND-ZIAGYGMSSA-N	455.506	2.789	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc1cccnc1)O2	95709024	GLLAPJCJHMCGHM-JXALWOEJSA-N	478.593	2.549	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2	95715286	MUPJZISYOSPTRD-HWBMXIPRSA-N	498.668	2.644	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)C(=O)C1CC1	95727549	ZHXHBDABJMOKHC-XFAGBWLFSA-N	497.617	2.862	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]12C	118933971	VOBDXTSTTMAKHK-QXPQSGSXSA-N	476.541	2.990	30	1	JFEF	
CC(C)[C@@H](C)[C@H]1O[C@H]1[C@@H](C)[C@H]1[C@@H](O)C[C@]2(O)C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C(=O)[C@H](O)[C@]12C	255286604	ZAOZDIJSQRFOIC-HTSUUAOJSA-N	474.638	2.778	30	1	JFEF	
C[C@H](O)[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)O[C@]4(O)[C@H](C)[C@H](C)OC(=O)[C@@H]4[C@@H]3C2=CO1	535360656	LNHWUFUMZSBRBY-KHPREIQYSA-N	450.915	2.724	30	1	JFEF	in-vitro
C[C@@H]1[C@@H]2C(=O)O[C@]3(C)O[C@@]4(O[C@@H]23)O[C@]2(C[C@]14C)[C@H](C)CC[C@H]1C(C)(C)OC(=O)C=C[C@@]12C=O	2356568620	NQBMUBGAOCZKBE-CGZLFHAFSA-N	460.523	2.883	30	1	JFEF	
C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CC[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@]23C)O1	2356736996	IQPDQUKPQATWOQ-NMSYEBHZSA-N	468.631	2.538	30	1	JFEF	
CC(=O)Nc1ccc(C(=O)CSC2=NNC(=C3C=CC(=O)C=C3)N2C[C@H]2CCCO2)cc1	104008625	BDRRDPRWSMRUKN-HXUWFJFHSA-N	452.536	2.823	30	3	JFEF	
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](S)[C@@H](N)Cc1ccccc1)C(=O)O	26293627	OKWVHDXLTWPWHE-MYDTUXCISA-N	457.640	2.671	30	1	JFEF	
CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C34CCC(CC3)CN4)c(F)c2)cc1	169710025	YLYRPDLKZYLBQM-XUGLNINTSA-N	455.555	2.979	30	1	JFEF	
N#C[C@@H]1C[C@H](C(=O)N2CC3(COC3)C2)CC[C@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1	221890752	QHHSYKYNPGGRRK-ZRGWGRIASA-N	468.945	2.719	30	1	JFEF	
C=C1[C@H]2[C@@H](O)[C@@H]3C[C@@H](OC(C)=O)C(C)=C([C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)CC[C@H]1O)C3(C)C	257458111	JTBBGPIYDSKLLQ-ZHVXBARBSA-N	478.582	2.852	30	1	JFEF	
C=CCN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1	26745825	AJTVZVMSGMQPCL-UHFFFAOYSA-N	467.613	2.539	30	1	JFEF	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C(=O)C(C)C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	29129229	SVLPSGKSYVCBRQ-LADGPHEKSA-N	490.560	2.840	30	1	JFEF	
CS(=O)(=O)c1ccccc1C(=O)N1CCC(c2ccc(C(=O)N=C(N)N)cc2C(F)(F)F)CC1	95554132	TXBXIEFGFYGJHN-UHFFFAOYSA-N	496.511	2.542	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95699943	WQMPEIVAODBJSG-JQVVWYNYSA-N	479.643	2.514	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95710438	GXYYJMXVRBAAHD-IMWIBFENSA-N	496.583	2.890	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95711261	UBFQMRLKZRFPTP-DNVFCKCGSA-N	476.639	2.865	30	1	JFEF	
CC(C)(C)OC(=O)N[C@H](C(=O)C(=C=N)c1ccc([N+](=O)[O-])cc1)C(=O)[C@H](N)c1ccccc1	169728490	FDCRKAWFWXEYOH-RTBURBONSA-N	452.467	2.958	30	1	JFEF	
O=C(N[C@H](CCN1C(=O)c2ccccc2C1=O)C(=O)NO)c1ccc(Oc2ccccc2)cc1	653777836	HQCMGHWOKKWJEP-OAQYLSRUSA-N	459.458	2.769	30	1	JFEF	
C=C1[C@H](OC(=O)C=C(C)CC)[C@@H](O)[C@@H]([C@]2(C)CO2)[C@H]2[C@@H]([C@H](C)OC(C)=O)[C@@H](OC(C)=O)C[C@@H]12	2356446752	QDBZIKDKBOCSPO-QSKIIRCPSA-N	464.555	2.726	30	1	JFEF	
CC[C@H](C)[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	11688095	LHMNUSUGJQMNHO-ZEWNOJEFSA-N	458.580	2.576	30	1	JFEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\O)c4ccccc4)CC3)cc21	53151212	QJHVIZSPACDNEN-LHLOQNFPSA-N	452.486	2.859	30	1	JFEF	
C=C1C(=O)[C@@]23CC[C@@H]4[C@](C)(CO[C@@H]5CCC(=O)N5)[C@@H](OC(C)=O)CC[C@@]4(C)[C@@H]2[C@@H](O)C[C@@H]1C3	66097456	UDIMVRVKHIXRQH-TYORKGSASA-N	459.583	2.900	30	1	JFEF	
COC(=O)[C@H]1OC(=O)[C@@H]2O[C@@]23[C@@]1(C)CC[C@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@H]2C(C)(C)C(=O)CC[C@@]21C	169294905	CDTMPWYDQKWYFT-NOOKSZLQSA-N	476.566	2.992	30	1	JFEF	
CN(C)CC(C)(C)COC(=O)N1CC[C@@H](C#N)[C@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)C1	220668541	JUYXLROTFZNHGM-OXJNMPFZSA-N	485.564	2.976	30	1	JFEF	
CC(C)Oc1ccc(/C(O)=C2/C(=O)C(=O)N(CCN3CCNCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1	103650040	IZGYPEJFMHDMNM-UGUGFTGJSA-N	494.548	2.709	30	3	JFEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](OC(=O)CC(C)C)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2356441386	PGQPKTHMBIOFIN-IZHFULRDSA-N	478.538	2.564	30	1	JFEF	
Cc1ccc([C@@H](NC2=C(N=C3C=CC=C(C(=O)N4CCCCC4)C3=O)N[S@@](=O)N2)C(C)(C)C)o1	2356498741	HLNWSWHVMXMLCF-NMWVFERUSA-N	485.610	2.682	30	1	JFEF	
CC[C@@H]1O[C@]12[C@H](O)C[C@H]([C@H](C(=O)c1cc([C@@H](OC)C(C)C)c(O)c(C=O)c1O)C(C)C)O[C@H]2O	2356712914	RZDDSTARNVCULQ-AYICMUHXSA-N	480.554	2.725	30	1	JFEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)cc(Cl)c1O	13863171	SBAIIMSDOQZSFY-VIFPVBQESA-N	464.283	2.692	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)C(=O)c1ccc(F)cc1	95708870	SUGIYQSRDCKSJO-RHGYRFJNSA-N	479.552	2.975	30	1	JFEF	
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ncccc4O)cc3)CC(=O)NC1=O)C2	96173586	IXFXMJZIVJYNEC-HHHXNRCGSA-N	485.471	2.642	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CC[C@@H](N(C)C)C3)c(F)c2)c1C#Cc1ccc(N)nc1	148540169	JQXHYLREINFLSA-LJQANCHMSA-N	458.541	2.998	30	1	JFEF	
C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(C[C@@H](O)CN2CCN(c3ccccc3C#N)CC2)C1=O	1857653710	SYACUACTNAGKMI-CUBQBAPOSA-N	483.572	2.662	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C=O)C1	2356439353	OABPKWQYMBTGLP-HISNIIHDSA-N	484.589	2.530	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356507567	CXUVHKHTRCESOJ-JWTUGQQCSA-N	488.621	2.690	30	1	JFEF	
C=CC[C@H](N)c1ccc([C@H]2C[C@H](SC3=C(C(=O)O)N4C(=O)[C@H]([C@@H](C)O)[C@H]4[C@H]3C)CN2)cc1	40505442	JUMYAJWNMOZREJ-CVGVGGQHSA-N	457.596	2.552	30	1	JFEF	
CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C[C@@H]1CN	71341338	HAVJFJRLFKQCAO-NIACMRBJSA-N	489.454	2.679	30	1	JFEF	
N#C[C@@]1(c2ccc(-c3ccc(N4C[C@H](COc5ccon5)OC4=O)cc3F)cn2)[C@H]2CNC[C@H]21	100083038	BQKANFGHFPSOFX-BKJGLDIHSA-N	461.453	2.890	30	1	JFEF	
CC(C)CN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C[C@H]2C1=O	1857774375	NDZKQOCLOIAOSO-QFIPXVFZSA-N	460.534	2.560	30	1	JFEF	
C=C1[C@@]2(C)C[C@@H]3[C@](C)(CCC(=O)OC)[C@H](C(C)(C)O)CC[C@]3(C)[C@@]13C(=O)O[C@@H](C)[C@]3(O)C2=O	2356790019	DZWRLKXOLCEPOT-NTKZIEQCSA-N	462.583	2.961	30	1	JFEF	
CN(C)CC(=O)N(Cc1ccccc1F)[C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1	28815965	AMNTXJWKKHCZTE-QFIPXVFZSA-N	460.557	2.953	30	1	JFEF	
CN1CCC[C@H](C(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@@]32C)C1	254075354	FMTCXQTXVCANEY-CEPIDMPFSA-N	487.637	2.674	30	1	JFEF	
C=C1NC(=O)C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)=CN1Cc1noc(CC)n1	587890957	HAFMHKGPOPKYJB-UHFFFAOYSA-N	460.321	2.588	30	1	JFEF	
CC[C@H](C)[C@@H](NC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)N[C@H](Cc1cc2ccccc2[nH]1)C(=O)NO	26500071	HCXWMCQFWHPQHT-UQIDSAAFSA-N	496.524	2.845	30	1	JFEF	
COc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)c(C#N)c1	49109693	BEESLPAFNGNTIJ-UHFFFAOYSA-N	455.425	2.847	30	1	JFEF	
CC(C)N(Cc1cn(Cc2cccc(C#N)c2)nn1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	64417232	WCXKDXIRYAWKNP-VWLOTQADSA-N	492.534	2.866	30	1	JFEF	
CCCCO[C@@H]1C[C@H](C(=O)NCCC#N)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198830	LALZJBZHINAEER-BHIFYINESA-N	470.570	2.604	30	1	JFEF	
CCCCCCCCCCCC(=O)N[C@@H](CCCCN)CN(CC(N)=O)C(=O)CCCN	84758254	IYMXPMGLJLSWIT-NRFANRHFSA-N	455.688	2.574	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cncnc1)O2	95715189	BJCXWCSSLCQSEQ-JXALWOEJSA-N	465.598	2.621	30	1	JFEF	
C=C(CCC(=O)OC)[C@H](O)Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(OC)c1)O2	205487575	MNTZOQDFUJPQRX-APWZRJJASA-N	458.463	2.931	30	1	JFEF	
C[C@H]([C@@H]1C[C@@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]12C	2356624463	DBPVCDGZGLHSOK-JSWUGYHMSA-N	484.589	2.771	30	1	JFEF	
COc1ccc(CCN2C(=O)C3=C(/C(=C4\C=CC=CC4=O)NN3)[C@@H]2c2cccc(O)c2)cc1OC	100511897	ZJUKDWRVJVSZQG-ZPTMLVIZSA-N	471.513	2.847	30	3	JFEF	
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4OC)cc3)[C@H]2C1	95873904	IKHAPNKTARGEJT-MZKUHISZSA-N	468.619	2.669	30	1	JFEF	
CC(C)(O)CC[C@@H](O)[C@@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	255221432	JNTQSSGVHLUIBL-MVSFOFFUSA-N	464.643	2.883	30	1	JFEF	
COc1c(C)c(O)c2c(c1C(=O)CSCCC(=O)O)OC1=CC(O)=C(C(C)=O)C(=O)[C@@]12C	299833434	KWZAYXCYUGVVAQ-QFIPXVFZSA-N	462.476	2.618	30	1	JFEF	
CCn1c(N=CN(C)C)c([C@@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)c(O)nc1=O	587760243	ODZPMMALUPRPFV-MGPLVRAMSA-N	452.328	2.715	30	1	JFEF	
CC(C)=CCc1cc2c(cc1O)C1=C(C(=O)C3=C(NCCS3(=O)=O)C1=O)[C@@H](C=C(C)C)O2	1772599960	AYOCSJHXIVDRKX-GOSISDBHSA-N	455.532	2.763	30	1	JFEF	
CC1=C[C@H](C)CC[C@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)CC1=O	2356535980	MOZMIKLMMWHPFK-YKWDRNOUSA-N	454.567	2.972	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@@]3(O)[C@@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@]1(O)[C@H]2C	2356560393	YDCAYRNXFGXGAJ-YXVHOETFSA-N	460.611	2.835	30	1	JFEF	
O=C(O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CC#Cc1ccccc1F)NCP(=O)(O)O	13779373	CZZZCPCMXBFLPX-GOTSBHOMSA-N	498.447	2.626	30	1	JFEF	
COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)O3)c1	95701800	ZUMAXLOXVUNOOH-WYEJZRMESA-N	491.588	2.579	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1	95715867	KWVOKXPADUVRHD-AXHZCLLHSA-N	461.562	2.835	30	1	JFEF	
CN(C)c1ccnc2ccc(C#CCNC(=O)c3cncn(Cc4ccc(F)c(F)c4)c3=O)cc12	96176196	JGGGPDSTHRETIU-UHFFFAOYSA-N	473.483	2.966	30	1	JFEF	
C[C@@]1(c2nc(NC(=O)c3ncc(C(F)(F)F)nc3N)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1	169700701	HUQALVJHHCENTE-JKSUJKDBSA-N	495.359	2.788	30	1	JFEF	
C=C1[C@H](O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCCN4CCN(C)CC4)[C@@H]2CC[C@]1(O)C3	299851722	JBKILANFIBTXNQ-OYQPYXMMSA-N	460.659	2.832	30	1	JFEF	
CN(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cc(C#N)ccc3[C@]2(O)[C@@H]1O	1911572459	OBZDJADUOGFKSK-YQAJTNRGSA-N	465.509	2.768	30	1	JFEF	
CC(C)CC[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C	2356456113	RVMAVGROMRTERF-HZEJSBJOSA-N	464.643	2.595	30	1	JFEF	
Cc1ccc([C@@H](NC2=C(N=C3C=CC=C(C(=O)N4CCCCC4)C3=O)N[S@](=O)N2)C(C)(C)C)o1	2356498740	HLNWSWHVMXMLCF-JJVXONKQSA-N	485.610	2.682	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701849	IBBGCNGNYXQADK-DFIYOIEZSA-N	475.589	2.764	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95703237	FQVLGWQHTQSKDH-OSWQYVSFSA-N	486.576	2.762	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1cccnc1)O2	95726961	ZMYNMXGYGZPFNF-YOSAUDMPSA-N	450.583	2.980	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1cccnc1)O2	95726970	ZMYNMXGYGZPFNF-MZLICYQSSA-N	450.583	2.980	30	1	JFEF	
N#Cc1c(-c2ccc(S(=O)(=O)NC(CO)CO)cn2)n(C2CCC2)c2cc(OC(F)F)ccc12	96907022	FJBZQNSVWMNYQX-UHFFFAOYSA-N	492.504	2.533	30	1	JFEF	
C#CN1CC[C@@H](C(=O)NO)[C@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1	253691612	VACPECYZKUSTIV-GBXCKJPGSA-N	493.585	2.930	30	1	JFEF	
CC(=O)O[C@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34C)[C@]23O[C@H]13	255222251	KBKUJJFDSHBPPA-UASGKCRESA-N	458.551	2.915	30	1	JFEF	
CN(C)C=Nc1ncc([C@@]2(c3ccc(S(C)(=O)=O)cc3)NCCc3c(C(=O)O)cccc32)s1	963127325	XNDXDJZYRIRDAI-QHCPKHFHSA-N	484.603	2.904	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@H]1CCOC[C@H]1F	1772653561	CJBBAOCEBITCOR-WSTZPKSXSA-N	484.507	2.670	30	1	JFEF	
COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(N(C)C)cc2C(=O)NO)cc1	26278115	WYWAKLNLTJVWAB-UHFFFAOYSA-N	470.551	2.979	30	1	JFEF	
C[C@@H]1OC(=O)c2c(O)cc(OCCNc3ccccn3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	49071588	OUTAOFSQGMSHNJ-SEJQHQNESA-N	482.533	2.724	30	1	JFEF	
COC/C=C\C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCCO	73105963	MRHPVCRIYDAZGJ-CIQWXKMKSA-N	489.528	2.682	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2	95709798	LNJUYTBHYGPGFC-OTPAQWSUSA-N	492.620	2.795	30	1	JFEF	
COC(=O)[C@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)c1ccc(OC/C=C(\C)CCC=C(C)C)cc1	96905738	CDGRPQKNCFWYTJ-TVADFSRQSA-N	489.573	2.906	30	1	JFEF	
C=C1[C@@H]2O[C@@H]3C=C(C)[C@]4(N[C@@H](C)Cc5ccc(F)c(Br)c54)[C@@H](O)[C@]3(CO)[C@@]1(C)C[C@H]2O	587837958	LPFFENHNXWLNSD-MEWJHWFXSA-N	494.401	2.712	30	1	JFEF	
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)Nc1ccc(N2CCOCC2)nc1	1772599233	QJGUPCQWEFDKSQ-UHFFFAOYSA-N	483.536	2.991	30	1	JFEF	
CC(C)c1nnc2n1CCN(C(=O)c1ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc1)C2	1857534485	IADDRMVOCUHETH-UNOMPAQXSA-N	457.490	2.773	30	1	JFEF	
Cn1cncc1CN1C[C@H](N(Cc2ccccn2)S(=O)(=O)c2ccccn2)Cc2cc(C#N)ccc21	13644646	GQLZRVHYGCXHSR-HSZRJFAPSA-N	499.600	2.904	30	1	JFEF	in-vivo
COc1cc2c(cc1OC)[C@@H](Cc1ccccc1)N(C(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2	28472346	QLNACVPURHNJCY-ACIOBRDBSA-N	476.577	2.604	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)CC1CCOCC1	95601616	HTUSBOZARLPSMZ-FHAGJXEFSA-N	490.666	2.575	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95735711	YPWSXDREONXLFW-BKSPAHHJSA-N	492.682	2.965	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95874522	CKCTYAWHDSXKPY-PVHODMMVSA-N	452.558	2.941	30	1	JFEF	
Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)OC(C)(C)C#N)CC2)c1F	299829486	JYTQGMVVDLNMCV-UHFFFAOYSA-N	493.517	2.797	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@@H](OC(=O)[C@]4(C)O[C@@H]4C)[C@@H]12)[C@@H](OC(=O)[C@@H](C)CC)[C@H]1O[C@@]31C	523041972	ZJRIOUREULEGSG-BKFZLNIJSA-N	460.523	2.639	30	1	JFEF	biogenic
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(Cn2ccc(C(=O)N3CCCC3)n2)c1	587885366	FNWBUQPHXPNNDI-UHFFFAOYSA-N	485.375	2.839	30	1	JFEF	
C#CCCn1cc(Nc2nc(OC[C@H]3CN(C(=O)C=C)C[C@@H]3OC)c3c(Cl)c[nH]c3n2)cn1	653720273	ODNHDWIIIOWNKM-PBHICJAKSA-N	469.933	2.613	30	1	JFEF	
N#Cc1cccnc1N1CCN(C(=O)c2cccc([C@@H](N)c3nnc(O)c4ccccc34)c2)CC1	653780412	VMMQLSBSRVJETC-JOCHJYFZSA-N	465.517	2.613	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1N[C@H]1CC[C@@H](F)C1	1772599753	FUGDNJSQRKMYJH-JTDSTZFVSA-N	469.496	2.828	30	1	JFEF	
CC(C)CC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(S(=O)(=O)c4cccc(F)c4)C[C@@H]23)cc1	95797023	CLEQMQKIMXWXCD-SONWIMMPSA-N	470.566	2.583	30	1	JFEF	
O=C(O)CC[C@H](/N=C(C(=N\[C@H](CCC(=O)O)C(=O)O)/c1ccccc1)\c1ccccc1)C(=O)O	102977728	DFAPQIOKWBUOPT-KPXRLVPOSA-N	468.462	2.601	30	1	JFEF	
CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)c1ccc2cc(OC)ccc2c1	261140998	NBKGUYRPVXYOPF-NQERJWCQSA-N	458.580	2.921	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)C=CC=CC=CC=CC=C[C@H]2O[C@H]3C[C@@H](C)O[C@@H]3[C@H]2O)C(=O)N1C	2356644136	UIINQEVAMDOHAP-WGIXVHINSA-N	455.551	2.951	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95711168	JTZDMLRAOLJWAM-KHCICDEESA-N	461.562	2.570	30	1	JFEF	
CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C	104343263	UUVQHHZFPSYZIJ-RBBKRZOGSA-N	472.630	2.955	30	1	JFEF	
CCCCNCC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O	220160889	YIBXHWKCBQQMKD-OAQYLSRUSA-N	472.545	2.821	30	1	JFEF	
CO[C@@]1(C)C(=O)N(C)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)ccc21	221916759	VOMLKWFKYGKCKW-XBFRMEPCSA-N	458.562	2.883	30	1	JFEF	
COC(=O)c1cc2[nH]c(COCCOCCOS(=O)(=O)c3ccc(C)cc3)nc2cc1OC	586957910	FOHXDEZALWOFHF-UHFFFAOYSA-N	478.523	2.605	30	1	JFEF	
C=C(CC[C@@H](C)[C@@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO	2356561946	MOTJMTZWHGETHI-OKWYVKKNSA-N	478.670	2.843	30	1	JFEF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)[C@H](C)S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	13861188	LCNWKJSQAZGQOZ-AEMJNJESSA-N	472.607	2.822	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)Cc1ccccc1C(=O)O	95715976	YSLCQOHPQKKJSC-MPCDZSKCSA-N	491.588	2.893	30	1	JFEF	
C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1	221175712	RBGBTWHAFLDYKK-IFXJQAMLSA-N	487.360	2.850	30	1	JFEF	
COC(=O)CS(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1	587896617	SDLDQUGGRNMPOE-UHFFFAOYSA-N	454.331	2.651	30	1	JFEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312	2356314153	MOZCRNPMXCKDLP-QVYWBEGCSA-N	456.535	2.961	30	1	JFEF	
CC(C)(O)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4[C@H](O)CCC[C@]4(C)[C@H]3CC[C@@]12C	2356800947	RGQVZPRFMDWMFZ-QLZXOCHISA-N	464.643	2.883	30	1	JFEF	
COc1ccc([C@H]2/C(=C(/O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1	102526812	AVLILEZRXWCJFP-SNUIBQPTSA-N	478.545	2.773	30	3	JFEF	
CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(OCc2ccccc2)cc1	28565777	WALJCXHYCAPREY-JAXLGGSGSA-N	473.570	2.749	30	1	JFEF	
C[C@H](Sc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	96269987	JDIGFAGHWNBGPU-NSHDSACASA-N	489.966	2.729	30	1	JFEF	in-vitro
CC1=C(CO)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@H]4CC=C5CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1	255247390	NOFNARPLYQSKHE-APNHRNLMSA-N	486.605	2.516	30	1	JFEF	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCOCC4)c(F)c3)c(F)c2)C(=O)O1	1857582167	XAFRHUCYWSFBKS-IPWRAFNYSA-N	458.465	2.759	30	1	JFEF	
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2c(N(C)C)cccc12	26375735	VFZIJJKDJJPVIT-OAHLLOKOSA-N	472.523	2.899	30	1	JFEF	
CC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95726903	ZSGAUWAHPFUYPA-IECBHUPTSA-N	476.639	2.865	30	1	JFEF	
COc1ccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccccc5)C[C@@H]34)cc2)cc1	95866319	DYIHOLPIVYCNJT-ZRRKCSAHSA-N	466.537	2.906	30	1	JFEF	
C=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)OCC	145635560	ZQEFBSNKAVWNJR-MRXNPFEDSA-N	473.353	2.917	30	1	JFEF	
COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@H]1c1cc2ccccc2n2nnnc12	299834939	VYCYQJITXAJCMW-HXUWFJFHSA-N	467.489	2.627	30	1	JFEF	
COc1ccc(CN2C(=Nc3ccc(Cl)cc3)S[C@@H]3[C@H](C(N)=O)C[C@H](O)[C@@H](O)[C@H]32)cc1	2356316033	XBBDJNKURVJJHD-USYVTKNRSA-N	461.971	2.549	30	1	JFEF	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)S[C@H]1CCOC1=O	2356331733	OJRPWVDDBGJONP-CDEWPNMDSA-N	496.572	2.858	30	1	JFEF	
CC(C)[C@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@@]12C	2356370673	CCKVCMQVDJEZBL-ZVKXGGOJSA-N	478.670	2.985	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356518752	AYIFDTLEURDAHR-QFQMWJBOSA-N	486.605	2.610	30	1	JFEF	
C=C1C[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C(=O)[C@H](O)[C@]2(C)[C@@H]2C(=O)O[C@](C)(C(=O)OCC)C(=O)[C@@]12C	2356549026	OTOPJMIRVXJOPK-JXKGJVJGSA-N	488.577	2.594	30	1	JFEF	
C=C[C@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O	66252554	VOCUUPXEOMTHGZ-GLUYVPOKSA-N	463.939	2.717	30	1	JFEF	
C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@@H](C)CC)CC[C@@H]1C	72110824	CDUXJTBXTOQGFF-VMPVVIHLSA-N	464.599	2.715	30	1	JFEF	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(Cc2ccnnc2)C1=O	140972581	NOCCLQWZTLJGMJ-IOQAHRNWSA-N	455.562	2.922	30	1	JFEF	
COc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccc(Cl)cc1	169697522	UVUAHFBUIFQGNW-UHFFFAOYSA-N	499.980	2.879	30	1	JFEF	
CC(C)C[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C=O)CCCCN	40525832	BCPAIJNLXQFVAR-XPWALMASSA-N	490.645	2.671	30	1	JFEF	
CC(C)[C@@H]1NC(=O)c2csc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O	59242299	RJAMNODUHLUDOA-YCBCECCRSA-N	480.637	2.829	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccc1F)O2	95714711	ROYAUFBBXZCIOU-KHCICDEESA-N	469.557	2.571	30	1	JFEF	
C=C(C)C1=C[C@@]23O[C@@]4(C(=O)C=C(OC)C(=O)[C@@H]14)[C@H]2Oc1c2c(cc(O)c1C3=O)OC(C)(C)C=C2	100829148	NDLOJOBMSNOREU-QTYVQNMISA-N	462.454	2.842	30	1	JFEF	endogenous,in-man
CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3NC4CCC3CC4)cc2)ccc1C#N	169709115	VEFUKSHSYMURRC-YRTXYGLRSA-N	462.575	2.710	30	1	JFEF	
COc1cc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2cc1OC	586959612	SFXPOVYQEFRBJA-UHFFFAOYSA-N	450.513	2.827	30	1	JFEF	
CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@@H]2[C@H](C)[C@@H](C)O)C(=O)[C@@H]1O	2356715548	KYBYRSYYFWFXDN-ZNYMXONHSA-N	498.613	2.801	30	1	JFEF	
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CCN(CCO)CC1	40918259	PUFJEFSFBMWBSG-UHFFFAOYSA-N	470.618	2.563	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O	95713833	IUPPFUCIUQRVQC-IEGUWTFLSA-N	460.571	2.556	30	1	JFEF	
C[C@H]1CCC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C/C[C@@](C)(O)C1=O	101665225	FMJRYCBPDIIEAZ-PNXGJUNPSA-N	481.589	2.745	30	1	JFEF	
CN1CCCC[C@@H]1COc1cc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)ncc1C#N	1772629991	WDVZJDYTYBVREE-LJQANCHMSA-N	464.526	2.501	30	1	JFEF	
CC(C)C[C@H](NC(=O)NCc1cn(-c2ccccc2COC(=O)C2CCCCC2)nn1)C(=O)NO	1857563882	OXAIAXGFBLALSB-FQEVSTJZSA-N	486.573	2.610	30	1	JFEF	
CCCCCCCCCCCCCCCCOC[C@H](CN)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N	1857646812	DJBQHBOXPVMFDI-XYOJLYERSA-N	476.699	2.595	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(N3C(=O)c4ccccc4C3=O)nn1)=CCC[C@@]1(C)O[C@@H]21	1857649916	GPIWVZDXLBSFNC-YRUJOECTSA-N	460.490	2.834	30	1	JFEF	
CC1=CC=C[C@@H]2[C@H](O)[C@H](C)CN2C(=O)CC(=O)C=CC(C)=CC=CC[C@@H](O)[C@@H](O)C(=O)C=CC=C1	2356398308	XQPJCMNTABXHMR-PYLCNORQSA-N	481.589	2.522	30	1	JFEF	
CCNC[C@](O)(CCCCC[C@@H]1CC[C@H]([C@@H]2CC[C@H](O)[C@@H](C)N2)[C@@H](CC=O)C1)CC(=O)O	2356663398	DPFPZXRVXHBHNL-VGXJCOLASA-N	454.652	2.875	30	1	JFEF	
N#CN/C(=N\CCNC(=O)Cc1ccccc1)NCCCOc1cccc(CN2CCCCC2)c1	13456598	GMSUMVKNZMUYKP-UHFFFAOYSA-N	476.625	2.817	30	1	JFEF	
N#Cc1c2c(c(-c3cccs3)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c1=S)CCc1ccccc1-2	17260791	SIMXXVPFGGJRMS-BLCPMEANSA-N	482.583	2.556	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95730345	YVWHEBSLRQSAGP-BSRJHKFKSA-N	479.581	2.892	30	1	JFEF	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@H]2[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H](CO)N12	95868449	CSLNUMFRHDPNID-NSVAZKTRSA-N	486.593	2.641	30	1	JFEF	
O=c1cc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C#Cc3ccncn3)ccc1-2	1772635237	ZBAJNSYGDXMTRM-JOCHJYFZSA-N	464.481	2.875	30	1	JFEF	
C=C(CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)C(C)=CC)[C@@H](C1)N2C)C(=O)OC1C[C@@H]2CC[C@H](C1)N2C	2356684736	VWKHLWKXXWUJID-HWOPRFCLSA-N	474.598	2.757	30	1	JFEF	
C=C1[C@@]2(C)C[C@@H]3[C@](C)(CCC(=O)OC)[C@H](C(C)(C)O)CC[C@]3(C)[C@@]13C(=O)O[C@H](C)[C@@]3(O)C2=O	2356790020	DZWRLKXOLCEPOT-SSMHQFGVSA-N	462.583	2.961	30	1	JFEF	
C(/C=C/c1ccc2nc(-c3ccc(/C=C/C=N/NC4=NCCCN4)cc3)cn2c1)=N/N=C1NCCCN1	27436578	PNAOGXRKKNMJNZ-XRZMJKAVSA-N	494.607	2.877	30	1	JFEF	
O=C(NO)[C@]1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C[C@@H]2CC[C@H](C1)O2	101008298	SOOSDOUTIZJYOW-XEMDLRDOSA-N	452.916	2.996	30	1	JFEF	
C=C(CC[C@@H](C)[C@H]1[C@@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)[C@@H](C)CO	135673123	RFMGKGFJXNLBSR-HGZREVPVSA-N	480.686	2.634	30	1	JFEF	
N#Cc1cccnc1N1CCN(C(=O)c2ccc(/C=C3\Oc4c(C(N)=O)cccc4C3=O)cc2)CC1	1857553659	AGAWTSDPKIHKEU-JCMHNJIXSA-N	479.496	2.631	30	1	JFEF	
CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356369008	ONWZPAMDBWFJDL-QDDBXFGXSA-N	484.641	2.646	30	1	JFEF	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](Cc2ccc(O)cc2)C(=O)NO)cc1	13764146	AZLPLQRRFWWDQE-JOCHJYFZSA-N	456.520	2.708	30	1	JFEF	
CO[C@@H]1[C@@H](CO)O[C@@H]2[C@H]([C@H]1O)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(O)C4=O	28763395	GPPDDLOGSSUZQD-SFSUPHRBSA-N	499.479	2.708	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)C[C@@]2(C(=O)NO)CCCN(C(=O)c3ccccc3C)C2)cc1	28951490	SQWKFISUTRRKSE-RUZDIDTESA-N	484.574	2.599	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1[C@@H](C)CC	82165263	BSPWDGKVOQRRBJ-NGYIFUPDSA-N	484.641	2.896	30	1	JFEF	
COc1ccc(C#Cc2ccc([C@@H]3[C@H]4CN(C(=O)c5ccccc5)CC(=O)N4[C@H]3CO)cc2)cc1	95866318	DYIHOLPIVYCNJT-FULLSBAXSA-N	466.537	2.906	30	1	JFEF	
CC1=C[C@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@]32O)C1=O	169692891	JAMGGIDPOXFRAM-BXZQDQJLSA-N	466.574	2.753	30	1	JFEF	
O=C(NCC#Cc1ccc2ncc3ncn(CCO)c3c2c1)c1cccn(Cc2ccccc2)c1=O	169710259	MUYUYVKICVQLDQ-UHFFFAOYSA-N	477.524	2.568	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@H](C)CC)C(=O)[C@H](C)CCC[C@](C)(O)[C@@H]2OC(=O)C(C)C	238772501	UGJZEZDIJQDEKW-AMKLTPIJSA-N	452.544	2.750	30	1	JFEF	
C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC#N)c1cc(Cl)cc(Cl)c1	299828445	IJJBEOIATZKDDH-KUHUBIRLSA-N	461.349	2.580	30	1	JFEF	
COc1cc(C(=O)CSC2=NNC(=C3C=CC(=O)C=C3)N2C[C@H]2CCCO2)ccc1NC(C)=O	100548529	DZADEVSGGHYLHA-LJQANCHMSA-N	482.562	2.831	30	3	JFEF	
CC(C)(C)OC(=O)NCCCC(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC=O)C1=O	73129713	LJMGJLXKXGNFJE-HSZRJFAPSA-N	478.549	2.817	30	1	JFEF	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\[C@H](C)[C@H](O)[C@@H](C)C/C=C/[C@H]3[C@@H]1O	169292076	OZDYYVVFUQMENY-AFAXVQINSA-N	465.590	2.958	30	1	JFEF	
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC=C2C3=C(CC[C@@]21C)[C@@]1(C)C[C@H](O)[C@H](O)CC1=C(O)C3=O	255279698	XAKKXZNYERXAIY-HTYOSDJUSA-N	476.610	2.609	30	1	JFEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	586949219	VKASMJSLXLDPGA-UHFFFAOYSA-N	460.435	2.781	30	1	JFEF	
CCCc1noc(Cn2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2=O)n1	587890987	ICSNZXXCYOCOPI-UHFFFAOYSA-N	460.321	2.644	30	1	JFEF	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@]2(C)[C@H](C3=CCOC3=O)C[C@H]3O[C@@]321	2356451756	QOFOZYNKKVDGOZ-SVJQFXDQSA-N	454.519	2.587	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)[C@H](O)O1)[C@]1(O)CC[C@@]2(O)[C@@H]3C[C@@H]4O[C@@]45CCCC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356541814	IJYQDIJELGDRPY-YMQBYEIFSA-N	490.637	2.867	30	1	JFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5C[C@@H](O)C[C@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356545852	QHCQNAGGXZTXNU-GTIRZWJDSA-N	498.620	2.733	30	1	JFEF	
CC(C)C[C@@H](C(=O)N[C@H]1CCCCNCCCCCNC1=O)[C@@H](S)CC(=O)OC(C)C	26577859	ZZWGEEDJAFTZMP-AABGKKOBSA-N	457.681	2.834	30	1	JFEF	
C=CCc1c(OC[C@H](O)COc2ccc3c(=O)cc(C(=O)O)oc3c2)ccc(C(C)=O)c1O	39213235	LODBDPQVYRQQLG-CQSZACIVSA-N	454.431	2.947	30	1	JFEF	
CCO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CC[C@]1(C)N	71280875	UIVAXZBTHUGNRY-ZZUBLQEUSA-N	489.454	2.821	30	1	JFEF	
CO[C@@H](C)COC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1	222100378	CDQHKCCFKUGSMZ-HNNXBMFYSA-N	458.494	2.741	30	1	JFEF	
CC(C)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C	255259366	PJYYBCXMCWDUAZ-YYRWAPSWSA-N	464.643	2.739	30	1	JFEF	
CNC(=N)NC[C@@]12C#CC[C@H](Cc3ccc(O)c(OC)c3)[C@H](OC(C)=O)C[C@H](O)[C@@H](CC[C@@H]1C)C2	2356372810	MVDKKZRYGGUDMO-UPCWVCEASA-N	485.625	2.816	30	1	JFEF	
CNC(=N)N[C@@H]1C=CCC[C@]12C#CC[C@H](Cc1ccc(O)c(OC)c1)[C@H](OC(C)=O)C[C@@H](O)CC2	2356767602	CXPICPWOJVOJGA-YEYJJXNQSA-N	483.609	2.878	30	1	JFEF	
C=CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	169691326	IXUVKGBTJMQGJT-DQEYMECFSA-N	492.572	2.934	30	1	JFEF	
O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1F	299852099	NIRVMWQUUBURTM-CUWPLCDZSA-N	461.534	2.601	30	1	JFEF	
CCOC(=O)c1[nH]nc(OCCOC)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880568	RMUNYUCDTIUHKH-UHFFFAOYSA-N	454.310	2.629	30	1	JFEF	
CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2OCc2ccccc2)nn1)C(=O)NO	1857631588	XFRYFTSUUZTQBM-NRFANRHFSA-N	466.542	2.625	30	1	JFEF	
CC(=O)O[C@@H]1CC[C@](O)(c2cn(O)c(=O)c(C(=O)[C@H]3[C@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)[C@H]2O[C@@H]21	2356487343	XJGASSGRQMFKDJ-NMOPXXAISA-N	487.549	2.529	30	1	JFEF	
CC1=C(C)C(=O)O[C@]2(C1)O[C@]1(O)C[C@H]3[C@@H](C[C@H](O)C4=CC=CC(=O)[C@@]43C)[C@@H]3CC[C@@](O)([C@H]2C)[C@]31C	2356626959	QWEIHMIYLYYENY-OSRKPTPFSA-N	484.589	2.941	30	1	JFEF	
O=C(CCCSC[C@H](NC(=O)c1cc2ccccc2cc1O)C(=O)NCc1ccccc1)NO	26747606	WTZKIPXVLMJFGE-NRFANRHFSA-N	481.574	2.979	30	1	JFEF	
CC(C)C[C@H](NC(=O)c1ccn2c(C(=O)O)cc(C#N)c2c1)C(=O)N[C@@H](CC(=O)O)c1ccccc1	28564907	PNFWFELNDKGOCV-PMACEKPBSA-N	490.516	2.986	30	1	JFEF	
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C[C@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	40421260	ZFIURKZEANVFML-BVALIJOOSA-N	472.534	2.929	30	1	JFEF	
COc1ccc(CC(=O)N[C@@H](N/C(=N/C#N)Nc2cccnc2OC)C(C)(Cl)Cl)cc1OC	40950042	ORBQRCOUYGUISE-IBGZPJMESA-N	495.367	2.825	30	1	JFEF	
COc1cccc(-n2cc(CNC[C@@H]3C(=O)O[C@H]4[C@H]3CCC(C)=C3C[C@H]5O[C@@]5(C)[C@@H]34)nn2)c1	103259298	BEHQTFBOVNJDLZ-AGPOQUPFSA-N	450.539	2.811	30	1	JFEF	
O=C(CN1C(=O)C2(OCCCCO2)c2cc(Br)ccc21)Nc1ccc(C(=O)NO)cc1	223287143	GBDZSSPQHBYGCF-UHFFFAOYSA-N	490.310	2.533	30	1	JFEF	
C[C@@H]1O[C@@H](O[C@@H]2CC[C@H](c3ccc4c(c3O)C(=O)C(CC(=O)O)=C(O)C4=O)O[C@@H]2C)CC[C@@H]1O	238748012	BMYQPCITONWHIF-AGETWCCQSA-N	476.478	2.569	30	1	JFEF	
C=C[C@](C)(O)CC[C@@H]1C(C)=C[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2OC(C)=O)[C@@H]2[C@@](C)(C=O)CCC[C@]12C	2356382674	JFXTVJUGZGARGJ-NHTZAQEUSA-N	494.625	2.686	30	1	JFEF	
COC(=O)C[C@@H]1C(C)(C)C(=O)C=C2O[C@@H]3[C@H]([C@@]21C)[C@](C)(O)[C@]12O[C@@H]1C[C@H](c1ccoc1)[C@]2(C)[C@@H]3O	2356599857	OVAPPYLGTATCGD-SCVCPEESSA-N	486.561	2.730	30	1	JFEF	
COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)OC(C)(C)C)ccc3C[C@H]2C(=O)NO)cc1	1489009	PBJWRLBRUGJQMR-IBGZPJMESA-N	477.539	2.663	30	1	JFEF	
N#Cc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1	13859881	LZZBODFOSOSLCF-NRFANRHFSA-N	453.564	2.973	30	1	JFEF	
CN1CCN(c2cc(O[C@@H]3CCOC3)c(NC(=O)Nc3cnc(C#N)cn3)cc2Cl)CC1	14956187	WGZPKNGTPHFTLZ-OAHLLOKOSA-N	457.922	2.565	30	1	JFEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccccc4)CC3)cc21	26478445	QJHVIZSPACDNEN-QOMWVZHYSA-N	452.486	2.859	30	1	JFEF	
COc1ccc(S(=O)(=O)[C@H](CC(=O)NO)CN(C)C(=O)c2ccccc2)cc1OC1CCCC1	29398877	QFRQMCKTBBVNQA-HXUWFJFHSA-N	490.578	2.827	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccc(C(=O)O)c2)Oc2ncc(C#CC3CC3)cc2C1=O	95730518	UQQOYFSIYPJILQ-HHJKRLRDSA-N	491.588	2.893	30	1	JFEF	
C[C@@H]([C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@@]21C	255273413	VONSLYSEUXFYLE-HGCPNGFZSA-N	486.605	2.563	30	1	JFEF	
C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1C[C@@H]3O	257421011	FWZRMYARQHUFQY-CIUAVBCWSA-N	476.610	2.899	30	1	JFEF	endogenous,in-man
C=C1CC[C@H](O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(=O)C(C)C)[C@@](C)(O)[C@]2(C)C=CC1=CC(=O)OC1	2356531159	QOZMHBZFSYXICY-KGTVBSSBSA-N	476.566	2.630	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356593493	LYTPPHMBCJHGQC-HQQXLAIFSA-N	488.621	2.690	30	1	JFEF	
C[C@](O)(CO)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@@]4(C)c5[nH]c6ccccc6c5C[C@@H]4CC[C@]3(O)C2=CC1=O	2356756139	YCXQGKDLXRHABX-GLSATTAISA-N	451.563	2.929	30	1	JFEF	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)C[C@H](O)[C@]2(C)[C@]1(O)C(=O)S[C@@H]1CCOC1=O	84756685	GATUNUDWCLDAAN-WVKIRGMZSA-N	496.572	2.858	30	1	JFEF	in-man
CCCN(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95713221	FYOWNUKOSHLQQA-JXALWOEJSA-N	471.623	2.592	30	1	JFEF	
O=C(O)/C(O)=C/C(=O)c1ccc2c(c1)c(=O)c(C(=O)/C=C(\O)C(=O)O)cn2Cc1ccc(F)cc1	101655809	DOZOEVMWLCTNJB-OJRZISNZSA-N	481.388	2.607	30	1	JFEF	
C[C@H]1CCC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C\C[C@@](C)(O)C1=O	195151955	FMJRYCBPDIIEAZ-YLGQARJYSA-N	481.589	2.745	30	1	JFEF	
C[C@H]1C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C[C@@]1(C)O	2356464798	TZGRZUNWHGVRMU-FPNWBTLLSA-N	488.621	2.546	30	1	JFEF	
C=C1CC[C@@H]2[C@](C)(C=C[C@H](O)C(C)(C)O)CCC[C@]2(C)[C@H]1CC(=O)NCCS(=O)(=O)O	2356723506	LIDNEZKYIWEYAO-YCADQPJXSA-N	457.633	2.847	30	1	JFEF	
C=C1C=C[C@@H]2[C@@H]1C[C@@H]1C=CCCC(=O)C3=C(O)N[C@@H](C3=O)[C@H](O)CCNC(=O)C=CC=CC[C@H]12	2356853440	RGKZZUZGYWAEMN-PXNBRKHGSA-N	464.562	2.580	30	1	JFEF	
O=C(O)[C@@H]1CC[C@H](c2ccccc2O)N1C(=O)CNC(=O)[C@H](S)Cc1ccc(Cl)cc1	26578306	GRBDVLQGSAADPT-ZIFCJYIRSA-N	462.955	2.820	30	1	JFEF	
C[C@@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCN=C(N)N)C[C@@]1(c1cccc(O)c1)C2	27108805	CANLYCCFEOWQDM-HTCVQUQYSA-N	463.626	2.525	30	1	JFEF	
C=C(C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@@H](CO)CCO)[C@@H](C)O	36410711	QRWBFJVOYWUREI-UYRDPUHFSA-N	450.572	2.863	30	1	JFEF	
Cc1nn(C)c2ccc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(=O)NC4(C#N)CC4)[C@H](C)C3)cc12	95554899	KFZXSMATDSSFDD-DUXKGJEZSA-N	462.598	2.898	30	1	JFEF	
C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1C[C@H]3O	257421012	FWZRMYARQHUFQY-IUYGQMOVSA-N	476.610	2.899	30	1	JFEF	endogenous,in-man
N#Cc1c(N)c2c(c(N)c1C#N)[C@]1(N[C@H](C(=O)O)Cc3c1cnc1ccccc31)c1ccccc1C2=O	963226276	KZMZRHSGJOCRCL-KMRXNPHXSA-N	486.491	2.578	30	1	JFEF	
NC[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccccc1	27107544	LRNNKSYRIPNAHL-GQIVLKDASA-N	465.485	2.536	30	1	JFEF	
O=C1[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N\OCc4ccccc4)[C@@H]3CC[C@H]2C(=O)N1c1ccc(F)cc1F	34148966	ZDSGMHGVDUGDOG-ADGLXVHVSA-N	470.472	2.795	30	1	JFEF	
CC(C)(C)NC(=O)[C@@H]1CCC[N+]12[C@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1	40875185	BZBJMWKSXLFSIE-CYVYCIBGSA-O	451.591	2.950	30	1	JFEF	
CCO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C[C@@]1(C)N	45291831	NYGPQPZZWVEYAD-YGHJMTJHSA-N	489.454	2.821	30	1	JFEF	
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](F)C5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	72266264	IXTCZMJQGGONPY-NGBDWZBISA-N	468.537	2.981	30	1	JFEF	in-man
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95795755	JGTLMEADFNMJTR-OARDWFSCSA-N	486.593	2.755	30	1	JFEF	
CCc1c(Cc2ccccc2)n(COCc2ccc(C(=O)/C=C(\O)C(=O)O)cc2)c(=O)[nH]c1=O	102153891	LWMUSGSRALRQNV-XKZIYDEJSA-N	464.474	2.573	30	1	JFEF	
CC(=O)O[C@H]1[C@H]2[C@@H](Cc3occc3[C@@]2(C)O)[C@]2(C)[C@H](OC(C)=O)C[C@@H](C)[C@]3(C)O[C@@]32[C@@H]1OC(C)=O	238738263	XFBKUWVLEJBLBR-OSVGGLCZSA-N	490.549	2.658	30	1	JFEF	
C[C@@H]1C[C@@H]([C@@](C)(O)[C@@H]2CC[C@]3(O)[C@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)OC(=O)[C@@H]1C	257544466	SPZVPSAUINZULS-CCKGSKFXSA-N	488.621	2.546	30	1	JFEF	endogenous,in-man
CCOC(=O)c1nn(C(=O)[C@H](C)Cn2nc(C)c(Br)c2C)c(OCC)c1C#N	587877034	XWERNCLQNTXHPJ-SNVBAGLBSA-N	452.309	2.883	30	1	JFEF	
N#Cc1cccnc1N1CCN(CCCCN2C(=O)C[C@]3(CCCc4ccccc43)C2=O)CC1	29244511	QZSZGQXOPJEOQG-MHZLTWQESA-N	457.578	2.889	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)C1CC1	95714848	AGTKYMGAJCQBPX-DFIYOIEZSA-N	496.629	2.723	30	1	JFEF	
C[C@@H]1N[C@H](CCCC[C@@H]2C#CC[C@H]3C[C@@](C)(CCN3)NC[C@@](O)(CC(=O)O)CCCC2)CC[C@H]1O	2356291410	TWVFRTLVMWXBJM-ODZDHEAWSA-N	491.717	2.938	30	1	JFEF	
CC(=O)O[C@@H]1[C@@H]2C(C)=CC(=O)C[C@@H]2[C@]2(C)[C@H](OC(C)=O)CCC(C)(C)[C@]2(O)[C@@H]1OC(C)=O	2356414353	UKCLBFMSESUKRZ-PUMXMOFGSA-N	450.528	2.504	30	1	JFEF	
C=C1C[C@H](O)C=C(C)[C@H](O)C[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@@H]12	2356801150	RKINULVYZOTIJV-PFCUATDBSA-N	492.565	2.870	30	1	JFEF	
CCN(CC)CCCN1C=C2C(=O)[C@@](C)(OC(=O)CCC(=O)OC)C(=O)C=C2C=C1C1CC1	13817157	GGEPIDPINVZLEI-VWLOTQADSA-N	458.555	2.545	30	3	JFEF	
O=C1c2ccccc2C(=O)N1C/C=C\Cn1cc(C#Cc2ccc(Br)cc2)c(=O)[nH]c1=O	40430521	PQSYKAJEWQRKDN-ARJAWSKDSA-N	490.313	2.551	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2	95708997	IDAFVMWGMKMZNI-OTPAQWSUSA-N	492.620	2.795	30	1	JFEF	
CN(C)[C@@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1	222973219	WQPOTWFXOOAHHW-SUYBPPKGSA-N	484.504	2.814	30	1	JFEF	
CC(C)CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3C[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@@H](O)[C@@H]2N(C)C)C[C@]1(C)O	238809564	WGZFIZAIWOCVAD-FZQUTFNQSA-N	755.943	2.818	30	1	JFEF	
C[C@@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@@]12C	255271862	UPEZCKBFRMILAV-DYEODQSXSA-N	464.643	2.739	30	1	JFEF	
C=C1N[C@H]([C@H](C)CC)C(=O)NCCc2ccc(OC)c(c2)C[C@H](NC)C(=O)N[C@H]1[C@@H](C)CC	2356652069	NSGRWGMQFRTZTK-XDMMEYDYSA-N	458.647	2.547	30	1	JFEF	
CCC#CCOC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1	82084318	BAMMLWKFSMEBKM-SFHVURJKSA-N	490.563	2.600	30	1	JFEF	
COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCC#N)N(C(=O)c3cc(OC)ccc3OC)C2)c1	82213986	VNNJRNGDZVQICC-IRLDBZIGSA-N	467.522	2.542	30	1	JFEF	
CNc1nc(C)c(-c2nc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3)ncc2C#N)s1	95594238	KZKOIZXRAQJRPY-UHFFFAOYSA-N	471.568	2.586	30	1	JFEF	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95795890	QNIYAVTVRLOHDJ-GSLIJJQTSA-N	470.504	2.824	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccc(OC)c(OC)c2)[C@@]3(C[C@]5(O)[C@H]67)[C@@H]1O	102298015	GKGJETBMSMLTIX-FBNDRZQGSA-N	493.600	2.995	30	1	JFEF	
CN1CCC(OC(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)CC1	222100304	RRYIIKYLPFZPOW-UHFFFAOYSA-N	465.558	2.661	30	1	JFEF	
CN1CCN(S(=O)(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)CC1	587897010	PNRAJECZPYKIPQ-UHFFFAOYSA-N	480.417	2.640	30	1	JFEF	
CC=C(C)C(=O)OC[C@]1(O)C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](OC(=O)C(C)=CC)C(=O)C=C(C)[C@H]21	2356454668	SOZAZZBFZWENCE-IDHFWNCWSA-N	460.523	2.592	30	1	JFEF	
C[C@H]1COc2c(N3CCN(C/C(=N\O)c4ccccc4)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	28712702	ZESGSRWLRJNCFC-MMJNIYDCSA-N	480.496	2.793	30	1	JFEF	
C=CCn1c(=O)/c(=C\c2cccc(Br)c2)[nH]c(=O)/c1=C\c1cccc(Br)c1	169348710	CVLZGMGLGZSFGW-KLCVKJMQSA-N	488.179	2.905	30	1	JFEF	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCNCC4)c(C)c3)c(F)c2)C(=O)O1	1857584989	IGGCPUPGSDTBOK-DSLAYPBOSA-N	453.518	2.502	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@H]1[C@H]2OC(=O)C[C@@](C)(O)CC	2356345831	BQWLRUGJJOOTDC-FIZPLTDKSA-N	474.550	2.836	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@@]23OC(=O)CC=C(CO)C1=O	2356460609	CKZQLBKNEPHMLO-JTROSKNRSA-N	479.573	2.523	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12ON3CCC[C@H]3[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]12C	72135669	ZWMXEGCFWQZPPL-LUDLFOKTSA-N	469.578	2.772	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3F)cc2O[C@@H]1CN(C)C	95664687	BXGAEJXKIUJUTL-IUKKYPGJSA-N	460.571	2.556	30	1	JFEF	
CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CN/C(=N\[N+](=O)[O-])N(Cc2cnc(Cl)s2)C1	103217049	FCPQBCAJRIOXDT-CQSZACIVSA-N	473.342	2.924	30	1	JFEF	
COc1cc(C)c2c(=O)c3c(OC(C)=O)c4c(c(OC(C)=O)c3oc2c1)C(=O)C(OC(C)=O)=CC4=O	238762589	RIQIZJLTEIZYKX-UHFFFAOYSA-N	494.408	2.940	30	1	JFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356383807	ZPIRFHWAOIDNJC-DKGVYSJYSA-N	486.609	2.636	30	1	JFEF	
C=C(C)[C@@H]1CC=C2C(=O)O[C@@H](C[C@](C)(O)[C@H](OC(C)=O)c3cc(C(=O)OC)c(o3)C1)[C@@H]2OC(C)=O	2356785789	XOPXSSDJKFTOQG-KXZZAEPOSA-N	490.505	2.734	30	1	JFEF	
Cc1cc(COc2cccc([C@@]3(C(=O)N4CCN(C)CC4)C[C@H]3C(=O)NO)c2)c2ccccc2n1	29135379	XACGDVHRXILWLO-HOFKKMOUSA-N	474.561	2.659	30	1	JFEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccccc4O)cc3)NC(=O)NC1=O)C2	96173767	UHKRAXVHYITONX-HHHXNRCGSA-N	467.481	2.654	30	1	JFEF	
O=C(CCCCCCNC(=O)c1cnc(N2CCC(O)(c3ccc(Cl)cc3)CC2)nc1)NO	118361096	PHOHJDBVOXVDQZ-UHFFFAOYSA-N	475.977	2.804	30	1	JFEF	
N#CN=C(Nc1cccc(OC(F)F)c1)N1C[C@H](N2CNCC2=O)C(c2ccc(Cl)cc2)=N1	653866624	MLGIGZIVNMAVEU-KRWDZBQOSA-N	473.871	2.668	30	1	JFEF	
COC(=O)c1ccc(CNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4[C@]3(C)C2=O)o1	2356762186	GGXMFGFDSUPNSU-RUZDIDTESA-N	481.457	2.738	30	1	JFEF	
CC1(C)[C@@H](O)C[C@@H](O)[C@]2(C)[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	17653816	MGQUMSFBIYXTTE-NWYPOGDXSA-N	460.567	2.977	30	1	JFEF	
C=CCc1c(OC[C@@H](O)COc2ccc(C(C)=O)c(O)c2)ccc2c(=O)cc(C(=O)O)oc12	39213237	MZNQUOSKRLPRPO-AWEZNQCLSA-N	454.431	2.947	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)Cc1ccncc1	95699901	FZYGVVWLLPUFTP-ISJBWFOZSA-N	485.588	2.624	30	1	JFEF	
CN(C)[C@H]1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1	222973279	WQPOTWFXOOAHHW-HACGYAERSA-N	484.504	2.814	30	1	JFEF	
C[C@@H]1C[C@@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C	2356390180	SPZVPSAUINZULS-AANPOFAISA-N	488.621	2.546	30	1	JFEF	
Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)C(=O)CCC3)cc1S(=O)(=O)N(C)C	8692369	SCEWGZZKBUCNRW-UHFFFAOYSA-N	458.565	2.762	30	3	JFEF	
CCCCCCc1nc2cc(/C=C/C(=O)NO)ccn2c1NCCC(=O)N[C@H](CO)C(C)C	136807720	CDUBDUFSPGIASK-SQUSKLHYSA-N	459.591	2.911	30	1	JFEF	
CCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	299804666	SDWSIAIUEHHIIK-AYHUYIBMSA-N	452.494	2.559	30	1	JFEF	
CC(C)(F)CCNc1cc(-n2ncc3cc(C#N)c(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772631475	PJZOHHTUBQMILL-QGZVFWFLSA-N	486.527	2.658	30	1	JFEF	
CC(C)[C@H]1C(=O)C(=C(O)C=CC=CC=CC=CC=C[C@H]2O[C@H]3C[C@@H](C)O[C@@H]3[C@H]2O)C(=O)N1C	2356284564	JPNNNEKRFYTZIM-WGIXVHINSA-N	455.551	2.951	30	1	JFEF	
COCC#Cc1ccc([C@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4C)C[C@H]23)cc1	95874117	MQIXLZJMWPJVMP-DGWZTRNLSA-N	468.619	2.606	30	1	JFEF	
CN1CC(=O)OB(c2ccc([C@@H]3c4ccccc4CCN3[C@@H](C#N)c3ccccc3)s2)OC(=O)C1	963194035	SKFKNBBIFKCPJR-LVXARBLLSA-N	485.374	2.687	30	1	JFEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@H]2[C@@H](B1OC(=O)CN(C)CC(=O)O1)C1CCCCC1	963629140	AIBONCKOMLDARO-KVFOXVCZSA-N	458.364	2.750	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1CC[C@@]2(O)[C@@]3(C[C@@H](c4ccoc4)OC3=O)[C@]3(CC[C@]2(C)[C@@]1(C)O)CO3	2356788560	XHEYIZKEOIAHKH-LZWHEALWSA-N	460.523	2.977	30	1	JFEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(O)cc1c2/C=N/OC(C)(C)C	26988706	NTBOCPXDBAIRSX-NNGVJWLTSA-N	463.490	2.934	30	1	JFEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1cc(F)cc(F)c1	169697498	RQCORQKISFKMFY-UHFFFAOYSA-N	485.516	2.804	30	1	JFEF	
CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3NC4CCC3CC4)c(F)c2)cc1C#N	169709133	TXKVDXAWFGASKU-JJUNXMOZSA-N	480.565	2.849	30	1	JFEF	
COC(=O)c1ccc2c(c1)NC(=O)[C@H]2/C(=N/C1CCC(NC(=O)CN(C)C)CC1)c1ccccc1	169721343	OOHZSDVHWASIRL-LLWPTJQCSA-N	476.577	2.987	30	1	JFEF	
COc1cc(OC)cc(N(CC#C[C@]2(O)CCNC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1	204172311	JJPFEPQJBUBRFW-MHZLTWQESA-N	484.560	2.913	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@@]2(O)CC[C@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	255213611	GRKSPXDGNSOVDH-XNZPLHLSSA-N	486.605	2.610	30	1	JFEF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C#N)cc(Br)c3[nH]2)[C@@H](C)O)cc1	586937759	NHPJRQDYBGSOSV-QLJPJBMISA-N	465.329	2.606	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](CC=C6CC=CC(=O)[C@@]65C)[C@@](O)(O3)[C@@H](O)C[C@@H]42)C1	1772610518	VYOLNJNDZOKNKP-HUJQIAPSSA-N	498.572	2.670	30	1	JFEF	
C[C@H]1C[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C	1857645622	RZIFJKFUVNLGTP-ZBCVZSEUSA-N	488.621	2.690	30	1	JFEF	
C=C(C)[C@H](NC1=C(N=C2C=CC(Cl)=C(S(=O)(=O)N(C)C)C2=O)NSN1)c1ccc(C)o1	2356658121	GVNHMWVSQINBGD-HNNXBMFYSA-N	484.003	2.599	30	1	JFEF	
COc1cc2c(cc1OC)[C@H](/C(O)=N/CCCN1CCN(C)CC1)[C@H](c1cccnc1)N(C)C2=O	20113814	HHZPIZSZTZFELY-ZEQRLZLVSA-N	481.597	2.603	30	1	JFEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)C1CCCCC1	27620701	LWAZLLIFEKBBBS-DZFGPLHGSA-N	459.587	2.891	30	1	JFEF	
N#Cc1c2c(c(-c3cccs3)n([C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c1=S)CCc1ccccc1-2	39109581	SIMXXVPFGGJRMS-HWLDZIHSSA-N	482.583	2.556	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95701249	OQWDBNXEUOLQNP-MSYCTHLASA-N	476.639	2.865	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95701629	RJABHPJHMCUOMX-SFYKDHMMSA-N	476.639	2.721	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NCCC)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95702713	JVWBMMUGMQSWHS-CNNODRBYSA-N	479.643	2.658	30	1	JFEF	
COc1ccc2cc([C@@H]3C4=C(CC(C)(C)CC4=O)n4c(=O)c5ccccc5c(=O)n43)c3nnnn3c2c1	653718816	NFHWTVHXGNAGJY-HSZRJFAPSA-N	494.511	2.966	30	1	JFEF	
COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)OC(C)(C)C)cc1	45370503	BFTWYQHIZIQXJD-FQEVSTJZSA-N	471.510	2.880	30	1	JFEF	
CCO/N=C1\CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C[C@H]1CN	71341169	MBWCLGUKCLZFCF-MVHQLCOZSA-N	482.459	2.953	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)ccc2NC(=O)[C@@H]1CC(C)C	82165778	WKCOGVVLDUGWBF-GOTSBHOMSA-N	470.614	2.587	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccncc1)O2	95709715	OQUFFHAHRIXITE-DCLXLUIPSA-N	450.583	2.980	30	1	JFEF	
C[C@H]1CCC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C\C[C@H](CO)C1=O	169293534	GLCQILWZXNNVNR-WWNFNNQGSA-N	481.589	2.603	30	1	JFEF	
N#Cc1c2c(c(-c3cccs3)n([C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c1=S)CCc1ccccc1-2	263607768	SIMXXVPFGGJRMS-PYRBGSSCSA-N	482.583	2.556	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)[C@@]2(O)[C@H](C=C(CO)C[C@H]3C(=O)C(C)=C[C@H]32)[C@H]2C(C)(C)[C@@]21OC(C)=O	2356539319	KFNWMXLJLRPJCL-JEBPWHQTSA-N	472.578	2.903	30	1	JFEF	
COc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2[N+](=O)[O-])N[C@H](CNC(C)C)CC3)cc1	29391656	BYBOZJQHDWUNFR-FZJZADEZSA-N	461.544	2.641	30	1	JFEF	
C=C1CO[C@]2(O)[C@H]1C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)[C@](O)(CO)C[C@@H](C)C[C@@H](C)CC)[C@]13O[C@H]23	49784333	MMGJJGNQFININV-IECJHPESSA-N	466.615	2.953	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1cccc(F)c1)O2	95712269	JKTVVIIFMAUUQJ-PMAPCBKXSA-N	498.555	2.603	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95797873	SHFJLLGNFUOVQL-VYKTZEHYSA-N	480.520	2.626	30	1	JFEF	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@@H]2[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H](CO)N12	95868445	CSLNUMFRHDPNID-GTNKKZTPSA-N	486.593	2.641	30	1	JFEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O[C@H]3CCCCO3)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	169332004	MDRKSKKGMJPGLW-RBFXYFDTSA-N	450.528	2.676	30	1	JFEF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)[C@H](O)[C@@H](C)[C@](C)(C[C@H](O)c3ccoc3)[C@H]1CCC[C@]21CO1	238745887	IHHPFEMYUJZPAU-JZAAHELRSA-N	450.528	2.770	30	1	JFEF	
C[C@H](O)CNC(=O)c1ccc2c(c1)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]1C2	1772656153	FXPUOVYKSNOTFJ-VOJFVSQTSA-N	474.464	2.750	30	1	JFEF	
CC(C)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1	29038072	NYOFYADPNAWQIO-ZWKOTPCHSA-N	454.502	2.930	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)C1CC1	95600458	AGTKYMGAJCQBPX-FHAGJXEFSA-N	496.629	2.723	30	1	JFEF	
COC(=O)c1[nH]c2c(c1C(=O)OC)[C@@]13C[C@H]1CN(C(=O)c1cc4cc(OC)ccc4[nH]1)C3=CC2=O	102261838	YCPVLQOPAVUTAO-VDBVYFBLSA-N	475.457	2.572	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CCC4(CNC4)C3)c(F)c2)c1C#Cc1ccc(N)nc1	167472126	IQDZSXUTOSUUCM-UHFFFAOYSA-N	456.525	2.658	30	1	JFEF	
CC#CCN1c2ccccc2[C@@]23CCC(=O)N(Cc4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13	169340705	DBBPJLPBXOOBCG-YIXXDRMTSA-N	487.512	2.564	30	1	JFEF	
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](OC(C)=O)[C@@]1(C)CC[C@@H](O1)[C@](C)(O)CC[C@H]2OC(C)=O	238742046	XEMHTBDOSSDMLI-JJLGVLHRSA-N	452.544	2.991	30	1	JFEF	
CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccccc2-c2nc3nc(C#N)c(C#N)nc3[nH]2)CC1	586927327	WYPHMIFVEGKXSK-UHFFFAOYSA-N	493.549	2.936	30	1	JFEF	
C=C1CCC=C(C(=O)OC)[C@H](O[C@H](C)CC)[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1O	2356458968	VTHHRGFEWZEQAC-SHIYXCHUSA-N	462.539	2.956	30	1	JFEF	
CC=CC=CC(=O)[C@]12C(O)=C(C)C(=O)[C@](C)(O)[C@@H]1[C@H]1C(=C(O)C=CC=CC)C(=O)[C@@]2(C)C(=O)[C@@]1(C)O	2356501491	CDXVBNMKICCDER-FZKQQXRFSA-N	496.556	2.939	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@H]1CCC1=CCNC(N)=C1)C3	2356838686	MCCITKMZIALTKW-OUDXUNEISA-N	482.533	2.700	30	1	JFEF	
O=C(/N=C/c1ccc(Br)cc1)Nc1ccc2c(c1)C(=O)C(=O)N2CN1CCOCC1	73169561	SNNHLIZNLIBLBZ-FSJBWODESA-N	471.311	2.919	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C	82236710	KMIJSJQEXTVXKR-CTNGQTDRSA-N	477.005	2.542	30	1	JFEF	
CCCN(C)C[C@@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95713214	FYOWNUKOSHLQQA-SKPFHBQLSA-N	471.623	2.592	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2OC(=O)c2ccc(OC)c(OC)c2)[C@@]3(C[C@]5(O)[C@H]67)[C@@H]1O	102298022	GKGJETBMSMLTIX-IBJOPEQMSA-N	493.600	2.995	30	1	JFEF	
CC(C)NC(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12	473135797	LDINTYOMDVMIDL-JUTSDSCYSA-N	464.444	2.710	30	1	JFEF	
Cc1nc2n(c(=O)c1CCN(Cc1ccc3c(c1)OCO3)c1nc(C#N)ncc1F)CCCC2	1772634567	JKJHFRUTCOTYHF-UHFFFAOYSA-N	462.485	2.667	30	1	JFEF	
COCC#CC[C@@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O	13862446	GCCFOYRWIAVTCA-GOSISDBHSA-N	452.326	2.888	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701851	IBBGCNGNYXQADK-FHAGJXEFSA-N	475.589	2.764	30	1	JFEF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)[C@@H](C)S)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	253637769	LCNWKJSQAZGQOZ-DHWLSRIRSA-N	472.607	2.822	30	1	JFEF	
CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356369006	ONWZPAMDBWFJDL-DODGFVBASA-N	484.641	2.646	30	1	JFEF	
C=C1[C@]23C(=O)O[C@@H](C)[C@@]2(O)C(=O)[C@@]1(C)[C@H](OC(C)=O)C1=C(C)[C@]2(C=CC(=O)OC2(C)C)CC[C@]13C	2356718695	DBPLAZICOMCSTQ-JOOCGUCGSA-N	484.545	2.734	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCCC[C@@H]31)O[C@@H]2CCCNC(=N)N	2356734705	LRQNLTUPZIEXNF-NIWJYNKGSA-N	499.564	2.948	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)Cc1cccnc1	95708507	LCFZWTHLHXGWJN-LZCXECNNSA-N	485.588	2.624	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1cccc(F)c1)O2	95712282	JKTVVIIFMAUUQJ-PNCHPQGNSA-N	498.555	2.603	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO	95797874	SHFJLLGNFUOVQL-FMGHJNRGSA-N	480.520	2.626	30	1	JFEF	
C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)NCCO	61948664	UJHXKNYJAPBSQD-FUPPJEDESA-N	474.573	2.786	30	3	JFEF	
N#Cc1c(-c2ccc(N3CCOCC3)cc2)c(C#N)c2n(Cc3ccccc3)c(S)n[n+]2c1N	43023066	KFBPTCPBJVBXCO-UHFFFAOYSA-O	468.566	2.788	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95712140	DWRMQAPFHVFCQV-YOSAUDMPSA-N	499.633	2.630	30	1	JFEF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@@H](C)C(=O)[C@](C)(O)C/C=C/[C@H]3[C@@H]2O[C@]12C	101665221	FMJRYCBPDIIEAZ-FKMGWVHWSA-N	481.589	2.745	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CC[C@H](N(C)C)C3)c(F)c2)c1C#Cc1ccc(N)nc1	148622826	JQXHYLREINFLSA-IBGZPJMESA-N	458.541	2.998	30	1	JFEF	
Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@](C/N=C(\S)N5CCN(c6ccccc6)CC5)(O4)[C@@H]3C2=O)cc1	169305584	ZJKFYWVWCGMLAO-FAWUNYRSSA-N	488.613	2.916	30	1	JFEF	
CCOP(=O)(OCC)[C@H](C#N)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(C)=O	169721454	MNXLGICXEDNGTC-PCCBWWKXSA-N	479.514	2.992	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cc3ccccn3n2)CC1	219250328	RAMNFCPRAKUYEY-UHFFFAOYSA-N	473.516	2.812	30	1	JFEF	
CC(C)C[C@@H]1NC(=O)O[C@H](Cc2ccccc2)CCC=CCNC(=O)CC[C@@H](C=O)NC1=O	1857628585	WDGQZWBZYAYJRZ-FKBYEOEOSA-N	457.571	2.669	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23C(=O)C[C@@H](O)[C@](C)(O)C1	2356398583	WJNMJGWIIFOTSY-OSGHELNMSA-N	467.606	2.811	30	1	JFEF	
CN1CCC[C@H](C(=O)OCC(=O)[C@]2(O)CC[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]32C)C1	254075349	FMTCXQTXVCANEY-BYYVOXDYSA-N	487.637	2.674	30	1	JFEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cccc(O)c2[C@H](O)[C@]2(O)[C@H](O)CC3=C(C(=O)C[C@H](C)C3)[C@@H]12	587402672	BFEACGHHFTWWEK-DPTABKDGSA-N	491.540	2.598	30	1	JFEF	
CNC(=O)[C@H]1CC(=O)N(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)C1	587882350	VYUNCXYLMKTUBV-KRWDZBQOSA-N	458.345	2.803	30	1	JFEF	
COc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1S(=O)(=O)N(C)C	587895811	JNJZJBBHECSDBH-UHFFFAOYSA-N	455.363	2.963	30	1	JFEF	
COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@H]34)c2C)cc1	653781672	ONTIOUOOMUXXPZ-SXOMAYOGSA-N	459.570	2.942	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356490681	RUVPNJSJTWTANE-BBVUZWMESA-N	486.605	2.754	30	1	JFEF	
C=C1[C@H](O)[C@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(=O)CCC)[C@H]2O1	2356721010	QMGXMNOTQRBWAE-VMGLFCHKSA-N	482.614	2.519	30	1	JFEF	
CCCCCCCC[C@@H]1OC(=O)[C@@]2(C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)O1	44387650	LKZVBVYRBHDNAB-JYXHHOTNSA-N	478.538	2.927	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701845	VGIKUUFPOPGEGA-YGKZAACZSA-N	462.550	2.709	30	1	JFEF	
CN(C)CC(=O)N[C@H]1C[C@@H]2O[C@H](CO)CC[C@@H]2O[C@@H]1CCc1ccc(C#Cc2ccccc2)cc1	95796474	KCQWORZODIEPOE-KLMIGJKJSA-N	476.617	2.763	30	1	JFEF	
COCC#Cc1ccc([C@@H]2[C@@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1	95874119	MQIXLZJMWPJVMP-GSLIJJQTSA-N	468.619	2.606	30	1	JFEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C=N\Nc4ccccc4)cc3)NC(=O)NC1=O)C2	96173758	MGAUCILXJAMATN-UYUYVSKOSA-N	493.523	2.727	30	1	JFEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4ccccc4O)nc3)CC(=O)NC1=O)C2	96173794	AYGDQEDHMMAROP-HHHXNRCGSA-N	467.481	2.503	30	1	JFEF	
C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cccc(OC[C@H](O)CO)c1	1857556754	STLXYYKLVPAHNG-HNAYVOBHSA-N	454.914	2.626	30	1	JFEF	
C=C1[C@]2(C(=O)OC)[C@@H](OC(C)=O)C(=O)[C@]1(C)C[C@@H]1C(C)=C3C(=CC[C@@]12C)C(C)(C)OC(=O)[C@@H]3O	2356719030	MZDDZQHJGYVFIB-CAFCPRLZSA-N	472.534	2.592	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)[C@](C)(CC[C@]3(CO3)[C@]23C[C@@H](c2ccoc2)OC3=O)[C@]1(C)O	2356788559	XHEYIZKEOIAHKH-ISSXWJBPSA-N	460.523	2.977	30	1	JFEF	
C=CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@H](C)Cc2ccccc2S1(=O)=O	72127939	OPKGUPWPWTVCRP-YUXAGFNASA-N	458.580	2.754	30	1	JFEF	
O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@@H]1c2ccccc2C[C@@H]1O)NO	72179553	MJTVUROZTDIMFT-LIXHSBQKSA-N	474.513	2.911	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95708306	GLHHVANOTADRJB-YDHSSHFGSA-N	464.566	2.621	30	1	JFEF	
CC(=O)O[C@@H]1O[C@H](OC(C)=O)C=C1[C@H]1C[C@H]2O[C@@]2(CC[C@H]2C(C)(C)CCC[C@@]2(C)O)C(=O)O1	238782785	ZBQUIDQAXZXDFS-MCNFXMGUSA-N	466.527	2.532	30	1	JFEF	
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@]32C[C@@H]3O[C@]3(O)[C@@H](O)O2)O1	1772648008	VKSPBPTXXGCAIS-JGNSUYEESA-N	496.512	2.542	30	1	JFEF	
CC(C)[C@H]1C(=O)C(=C(O)C=CC=CC=CC=CC=C[C@H]2O[C@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	2356284563	JPNNNEKRFYTZIM-OBUQGEKMSA-N	455.551	2.951	30	1	JFEF	
C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C(CC[C@@H]3[C@]2(C)CCC(=O)[C@]3(C)C(=O)OC)[C@@H]1OC(C)=O	2356467400	OTERBTMTWQHNQT-SGKOSXPTSA-N	490.549	2.854	30	1	JFEF	
C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@H]1C[C@]12O[C@H]1C(=O)C(COC(=O)C[C@@H](C)O)=CC2=O	2356834294	KAJIEKIVYCNBOJ-LFZIEZRVSA-N	460.567	2.676	30	1	JFEF	
C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CCCCC1)O2	95703249	PFFMDVLFLZXIRO-FIXDAVPBSA-N	457.615	2.546	30	1	JFEF	
CS(=O)(=O)c1ccc(Nc2nn([C@H]3CC[C@@H](N4CC5(CCC5)C4)C[C@@H]3C#N)cc2C(N)=O)cc1	205009724	IWHBOPXJJHQMMK-BLIXFSHQSA-N	482.610	2.848	30	1	JFEF	
CC(=O)O[C@H]1[C@H](OC(C)(C)[C@@H]2CC[C@@]3(C)C=CC(=O)[C@@H](C)[C@@H]3C2)O[C@@H](C)[C@H](O)[C@H]1OC(C)=O	238784654	FODVNDDYCDJSKD-CNSOLBLJSA-N	466.571	2.948	30	1	JFEF	
C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@]1(O)CC[C@]2(O)[C@@H]3C[C@H]4O[C@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C	255220103	IRLUDYODCCYSBX-UWVKXRAUSA-N	488.621	2.643	30	1	JFEF	
CC(C)=CCCC(C)=CCON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@H]3CCCO3)C(=O)[C@@H]12	1857622895	WJEJAUNPLGBEGH-BPNDNJKESA-N	488.625	2.984	30	1	JFEF	
C=CC(C)(C)[C@]12Nc3cc4c(cc3[C@]1(O)C[C@@]1(NC(=O)[C@H]3CCCN3C1=O)O2)C=CC(C)(C)O4	2356324611	KQSNCKYUOHBTBD-WFQWJIHPSA-N	465.550	2.630	30	1	JFEF	
CC(=O)O[C@@H]1C=C([C@@H]2C[C@@H]3O[C@]3(CC[C@@H]3C(C)(C)CCC[C@@]3(C)O)C(=O)O2)[C@@H](OC(C)=O)O1	2356483825	ZBQUIDQAXZXDFS-XRTDIYPTSA-N	466.527	2.532	30	1	JFEF	
C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(CCc2ccc(OC)c(OC)c2)C1=O	95604652	PMKUMPCGEAPITI-HRFSGMKKSA-N	482.577	2.852	30	3	JFEF	
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)c1cccc(NC(=O)[C@@H](N)CS)c1)C(=O)O	26668322	QMIBTVLDZQQTIC-AABGKKOBSA-N	475.636	2.531	30	1	JFEF	
CN(C)S(=O)(=O)N(Cc1ccccc1F)[C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1	28815819	PAQDMKCGSFNNPL-NRFANRHFSA-N	482.585	2.671	30	1	JFEF	
NC(=S)N/N=C1/C(=O)N(CN2CCN(c3ccnc4cc(Cl)ccc34)CC2)c2ccccc21	45358972	LNGFBUOCOSYLFV-SZXQPVLSSA-N	479.997	2.552	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cncnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95716141	PVURBDJDYXEZPC-YOSAUDMPSA-N	486.638	2.529	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1	95798061	CXSCECFDZAAHBJ-AZSVPQILSA-N	472.541	2.768	30	1	JFEF	
CCc1ncnc(N2CCN(C)CC2)c1C#Cc1cnc(C)c(NS(=O)(=O)c2ccc(F)cc2)c1	149148557	NMKVRRAAIDPYAL-UHFFFAOYSA-N	494.596	2.834	30	1	JFEF	
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)Nc1ccc(N2CCOCC2)cn1	1772602287	TXXZJTQDYJOAQS-UHFFFAOYSA-N	483.536	2.991	30	1	JFEF	
CC[C@H](C)[C@H](C(=O)c1cc(C(=O)C(C)C)c(O)cc1O)[C@@H]1C[C@H](O)[C@]2(O[C@@H]2CC)[C@H](O)O1	2356712778	NWYMHIQKVQKIAG-WQBNSWRWSA-N	450.528	2.797	30	1	JFEF	
C#Cc1cn(C/C=C2\OC(=O)C(OCc3ccccc3)=C2OCc2ccccc2)c(=O)[nH]c1=O	28644592	IMXUBZMWVKOWQE-BKUYFWCQSA-N	456.454	2.604	30	1	JFEF	
CCO/N=C1\C[C@@H](N)CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)F)C1	66075511	NGMYGIINULLEET-MTXZRFHXSA-N	468.432	2.705	30	1	JFEF	
COc1ccc(OCCCCOc2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1	71335310	DLMROZSTEBHAOO-UHFFFAOYSA-N	479.551	2.762	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95725916	KJONWMNTULJFHP-DXIQSLLYSA-N	479.643	2.657	30	1	JFEF	
COC1CCC2(CC1)Cc1ccc(C#CC3CC3)cc1[C@]21N=C(N)N(CC(=O)OC(C)C)C1=O	169700444	IQOVRUKEVDUCMP-ZSPKOWADSA-N	463.578	2.883	30	1	JFEF	
COC(=O)c1ccc2nc(COCCOCCOS(=O)(=O)c3ccc(C)cc3)[nH]c2c1OC	586958842	LWLRVQFABKNSNM-UHFFFAOYSA-N	478.523	2.605	30	1	JFEF	
CCOc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3cc(-c4cccc(C#N)c4)cs3)C2)ncc1F	1857656948	VKZQOAUIZVISCN-XDHUDOTRSA-N	491.552	2.943	30	1	JFEF	
C=C1[C@H](O)[C@H](OC(C)=O)[C@H](C(C)C)[C@@H]2[C@@H]1[C@H]1C[C@](C)(O)[C@H](O)CC[C@@](C)(OC(=O)CCC)[C@H]2O1	2356721009	QMGXMNOTQRBWAE-OGBUFAPOSA-N	482.614	2.519	30	1	JFEF	
CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccc(C#N)cc2)cc1	61903627	VIPHNZVOLXUXAW-DEOSSOPVSA-N	453.564	2.894	30	3	JFEF	
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](NC(=O)c2ncccc2O)c2ccccc2)CC1	13833296	GRVWQHQUUBLDEM-GOTSBHOMSA-N	484.560	2.761	30	1	JFEF	
COc1cc(C#N)ccc1COc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)O)C(=O)O)ccc2c1	40392786	MJQWKTMWEYRPAK-OAQYLSRUSA-N	498.513	2.895	30	1	JFEF	
Cn1cnc(S(=O)(=O)N2CCCCN3[C@H](CO)[C@H](c4ccc(C#CC5CCCC5)cc4)[C@@H]3C2)c1	95874975	NCFVFBLTZRZDSV-BFLUCZKCSA-N	482.650	2.575	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(OC(=O)c2ccc(OC)c(OC)c2)[C@H]67)[C@@H]1O	101453773	CEWNTNUOVMMJKZ-WZGPADJZSA-N	493.600	2.995	30	1	JFEF	
COc1ccc(/C=N/c2nc3[nH]nc(C)n3c(=O)c2S(=O)(=O)Nc2ccc(C)cc2)cc1	102245231	QAJXNRMGOVNDJA-WSDLNYQXSA-N	452.496	2.594	30	1	JFEF	
N#C[C@H](Cc1ccc(-c2cnn(S(=O)(=O)c3ccccc3)c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219289420	QABZRGUXQDPQLL-UQWVPHONSA-N	493.564	2.618	30	1	JFEF	
C=C1C[C@H]2[C@](C)(CC(=O)[C@H]3C(C)(C)C(=O)CC[C@]32C)[C@H](C(=O)OC)[C@@]1(C)C(=O)[C@](C)(O)C(=O)OC	2356761636	SRZXYFCAKRTTNY-DNBDMECKSA-N	490.593	2.842	30	1	JFEF	
C[C@H](CO)CC[C@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(C)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC=C12	2356767228	VGYHVIBSTDGROO-JWIMSTJISA-N	462.627	2.517	30	1	JFEF	
C=CCN1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1	29130239	CNSXDPYRIAFYKG-LADGPHEKSA-N	460.534	2.844	30	1	JFEF	
N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](CO)CC3)n2)CC1	100628606	FRSYNWVGAXCQQV-BGYRXZFFSA-N	473.581	2.946	30	1	JFEF	
CCCCCCCCCCCCn1nnc(-c2nnc(S)n2N)c1-c1nnc(S)n1N	1857559268	OUYXDHXTCVGPIX-UHFFFAOYSA-N	465.657	2.721	30	1	JFEF	
C[C@@](O)(C#Cc1ccc(N2C[C@H]3C[C@H]2CN3)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1	1911576359	AVFCDBRJBKTFKH-XVTZWQNCSA-N	457.563	2.968	30	1	JFEF	
C=C1[C@H](OC(C)=O)[C@@]23C[C@@H]1C[C@H](OC(C)=O)[C@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@@H](O)C(C)(C)[C@H]1CC3=O	2356525187	VTAYJHOHGSJXDY-WLSDVPDUSA-N	476.566	2.750	30	1	JFEF	
CC1=NN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)C(=O)/C1=N/Nc1ccc([N+](=O)[O-])cc1	45302892	OVUJEQYKQYWUEX-DARPEHSRSA-N	463.406	2.601	30	1	JFEF	
COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C2CC2)O3)c1	95701798	ZUMAXLOXVUNOOH-XHNVNVPESA-N	491.588	2.579	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95708916	ULLSTWRFAGHMOM-REHUZNOOSA-N	463.578	2.764	30	1	JFEF	
C[C@@](O)([C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C	118937031	XSDOAUFXJBFVLE-DCQZHQTCSA-N	486.605	2.707	30	1	JFEF	endogenous,in-man
COc1cc(C=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OCC(=O)O	587877868	VHJVCKDFIHWBDL-UHFFFAOYSA-N	450.274	2.988	30	1	JFEF	
C=CC[C@H](C)[C@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961950042	KRSKAEPIOLXGIT-RTBCPSNDSA-N	463.578	2.806	30	1	JFEF	
C#CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1	1772607714	FKAOTJUBDSHIPP-QFBILLFUSA-N	472.973	2.790	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356564927	IYJCHCJFKFPISJ-GNHBCQNDSA-N	486.605	2.610	30	1	JFEF	
COc1ccc([C@H]2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	103974255	UXWVDTSMEKILPX-FEYWKWKCSA-N	484.524	2.987	30	3	JFEF	
CC(C)C[C@H](S)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	28009915	YEXFSKCFFQBJBR-BDTNDASRSA-N	472.607	2.966	30	1	JFEF	
COC(=O)C[C@H]1C(C)(C)C(=O)C=C2O[C@H]3[C@H]([C@@]21C)[C@@](C)(O)[C@@]12O[C@@H]1C[C@@H](c1ccoc1)[C@]2(C)[C@H]3O	201559493	OVAPPYLGTATCGD-XMPBZHSMSA-N	486.561	2.730	30	1	JFEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)c2cccnc21	587770483	QQJFCHXWCCJVNA-GOYXPVIASA-N	486.341	2.920	30	1	JFEF	
C[C@@]1(c2cccc3ccccc23)NC(=O)N(C[C@H](O)CN2CCN(c3ccccc3C#N)CC2)C1=O	1857774775	KAIYJBUQISWUCP-DFHRPNOPSA-N	483.572	2.662	30	1	JFEF	
C=C(C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1	13478635	SSSGETUBQMNOFY-BWKNWUBXSA-N	496.951	2.883	30	3	JFEF	
CCc1ccc(NC(=O)[C@H]2SC(=Nc3ccccc3)C(C(=O)NCCN3CCOCC3)=C2N)cc1	263592200	GFVUCBHAAJYINW-QHCPKHFHSA-N	493.633	2.694	30	3	JFEF	
Nc1nccc(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)c1C#CCO	40979946	HGHDKUIVPHCCKQ-UHFFFAOYSA-N	452.417	2.969	30	1	JFEF	
C=C1CO[C@]2(O)[C@H]1C[C@]1(C)[C@@H](C)CC[C@@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@H](C)CC)[C@]13O[C@H]23	49784330	MMGJJGNQFININV-VKIQCSNBSA-N	466.615	2.953	30	1	JFEF	
CO[C@H]1/C=C/CC/C=C\C(=O)O[C@H]([C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)/C(C)=C\[C@@H](C)[C@@H]1O	169290486	DRTDWJXSZRHXMO-DHRARIPZSA-N	487.593	2.967	30	1	JFEF	
O=C1[C@@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@H]3[C@H]2C(=O)N1c1ccc(F)cc1F	195499867	ZDSGMHGVDUGDOG-MRLJKZSFSA-N	470.472	2.795	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C	253637543	WEGNFRKBIKYVLC-JCIDPLSUSA-N	476.541	2.846	30	1	JFEF	
C[C@@H]1CCCCN1CC#CCNC(=O)c1ccccc1C(=O)NCC#CCN1CCCC[C@H]1C	299848122	QZZIXPIFHAAJHA-DNQXCXABSA-N	462.638	2.902	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CCC(Nc2ncc(C(=O)NO)cn2)(c2ccccc2)CC1	1772610324	QPBLZOUYURAUJO-UHFFFAOYSA-N	467.551	2.696	30	1	JFEF	
N#Cc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1	2356286333	KMGYTISOXPIYMJ-MXCHMSEPSA-N	486.620	2.671	30	1	JFEF	
CN1c2ccccc2[C@@]23C[C@H]4C(=O)N5[C@H](C[C@]6(C)c7ccccc7N(C[C@]7(C)O[C@@H]7C2)[C@H]56)C(=O)N4[C@@H]13	2356438686	PDJPTLULWLWJLP-JJPAUQEISA-N	482.584	2.581	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@]34CC[C@@]2(O)[C@@]3(C)CC[C@H]2[C@H]4C[C@H](O)[C@@]3(O)CC=CC(=O)[C@]23C)C1	2356486750	CCFYFYQWMCVPHP-GDROTRGXSA-N	486.605	2.754	30	1	JFEF	
C=C(CC[C@H](C)[C@@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO	2356561942	MOTJMTZWHGETHI-AFYDAHTDSA-N	478.670	2.843	30	1	JFEF	
CCCCCCCCC[C@@H](CC(=O)NCCN)N1CC(=O)N(O)[C@@H](Cc2ccccc2)C1=O	2356794919	IFIIOFGCEDKQMP-VXKWHMMOSA-N	460.619	2.632	30	1	JFEF	
C=C1[C@H](OC(=O)[C@@H](C)CC)[C@@]23CC(=O)[C@@H]1C[C@H]2[C@]12CC(=O)[C@H](OC(C)=O)[C@]4(C)CN(C)[C@H]1O[C@@H]3C[C@@H]42	2356832992	IEIZFLOBYSRIJA-QYYGHXIRSA-N	499.604	2.683	30	1	JFEF	
O=C(O)CCN(C1(C(=O)NO)CCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1	13561009	PDCBVHDMAFCHPK-UHFFFAOYSA-N	452.460	2.512	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2ncc(C#Cc3cccc(F)c3)cc2C1=O	95727627	WPVOVTUFIPLPCH-NXMSCROESA-N	479.552	2.709	30	1	JFEF	
Cc1cccc2c1[C@@]1(COC(CN3CCOCC3)=CC1=O)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963863165	PWUNSGPJSPVOMX-BCHFMIIMSA-N	486.565	2.642	30	1	JFEF	
O=C1C(=C2N=c3ccccc3=C2C2=c3ccccc3=NC2=C2Nc3ccccc3C2=O)Nc2ccccc21	2356347647	KQRSGRCNDVKDRJ-UHFFFAOYSA-N	490.522	2.995	30	1	JFEF	
CCC[C@H](C(=O)c1cc([C@H](C(C)=O)C(C)C)c(O)c(C=O)c1O)[C@@H]1C[C@H](O)[C@]2(O[C@@H]2CC)[C@H](O)O1	2356482849	ULSKFTPQAMQIIS-XBTHOHSISA-N	492.565	2.854	30	1	JFEF	
CC[C@@]12C=C(C)[C@@H]3[C@H](C)[C@H](O[C@@H]4CC[C@@H](O)[C@@H](C)O4)C4=CC(=O)C=C(O1)[C@]43NC(=O)C(C)=C2O	2356638072	QPTGEVJZVKQTAR-OFXSFVDBSA-N	471.550	2.742	30	1	JFEF	
Cc1ccc([C@@H](NC2=C(N=C3C=CC=C(C(=O)N4CC[C@H](O)C4)C3=O)NSN2)C(C)(C)C)s1	2356704990	PWIHPPLDRSEQFN-IFXJQAMLSA-N	487.651	2.715	30	1	JFEF	
CCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	2356733512	BIDMRMSYBLPURS-YKQCMODCSA-N	492.650	2.536	30	1	JFEF	
COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](/N=C(\NC#N)Nc2cccc(Cl)c2)[C@@H]1O	13470314	BNVCUKVLWXYHEY-LVCYWYKZSA-N	475.889	2.959	30	1	JFEF	
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccncn3)CCC1CC2)(c1ccccc1)N1CCCCC1	73160830	BDPZTHDWQYMKRB-JDSZFFLXSA-O	478.617	2.969	30	1	JFEF	
N#Cc1cc(-c2ccnc(Nc3ccc(NC(=O)[C@H]4CCCN4)nc3)n2)cnc1N1CC[C@H](F)C1	1772639815	GPBCQCOFJLIFNX-FXAWDEMLSA-N	473.516	2.788	30	1	JFEF	
Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)NCCC(=O)NO)cc4)n3)cc2nn1C	1857759207	BCHRQQMVVBMXOK-UHFFFAOYSA-N	474.525	2.809	30	1	JFEF	
CC#CCNc1ccc(S(=O)(=O)C[C@]2(C(=O)NO)CCCN(C(=O)c3cccc(C)c3)C2)cc1	28951530	ZUAUVLUKHSXGGD-VWLOTQADSA-N	483.590	2.632	30	1	JFEF	
N#CCNC(=O)[C@@H]1CCCC[C@@H]1CS(=O)(=O)c1ccc(S(=O)(=O)CCc2ccccc2)cc1	82064460	VYCJUNZNKARIFK-NFBKMPQASA-N	488.631	2.923	30	1	JFEF	
CC(=CC[C@]12O[C@]1(C(=O)OCCCCO)C(=O)c1ccccc1C2=O)CCc1cc[nH]c(=N)c1	2356294565	UUNXUSRMNMHXNE-FTJBHMTQSA-N	464.518	2.666	30	1	JFEF	
COC(=O)CC1=C(C)C2=C[C@H](OC(C)=O)[C@]3(O)C(C)(C)CC[C@H](OC(C)=O)[C@]3(C)[C@@H]2CC1=O	2356337415	YTZARYJQPZLCDE-VAQZVYIFSA-N	462.539	2.816	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=CC(=O)[C@H](C)[C@@H]3C2)O[C@H](C)[C@@H](O)[C@H]1OC(C)=O	2356407581	FODVNDDYCDJSKD-AJYCSQMBSA-N	466.571	2.948	30	1	JFEF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](O)[C@H](C)[C@](C)(C[C@H](O)c3ccoc3)[C@@H]1CCC[C@@]21CO1	2356571889	IHHPFEMYUJZPAU-FZEJHJNRSA-N	450.528	2.770	30	1	JFEF	
COC(=O)C[C@H]1[C@]2(C)C(=O)C=C[C@@]3(C)CO[C@@H]([C@H]4O[C@H]5C[C@@H](C6=CCOC6=O)C(C)=C5[C@]41C)[C@@H]23	2356605169	VSEUTWNXQLVTDI-OAWDBADFSA-N	468.546	2.939	30	1	JFEF	
CCCC[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	11688088	ZCUQKPJRYLTRAE-ACRUOGEOSA-N	458.580	2.720	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95700124	IHAMCPCRXJDXIC-STWLZBDKSA-N	485.650	2.990	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1	95715874	KWVOKXPADUVRHD-XLNZFTOWSA-N	461.562	2.835	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95731188	YVWHEBSLRQSAGP-STSQHVNTSA-N	479.581	2.892	30	1	JFEF	
COc1ccc(CO[C@@H]2/C=C/C(=O)[C@@H](O)[C@@H](O)C/C=C\c3cc(OC)cc(O)c3C(=O)O[C@H]2C)cc1	169319374	PGTDAHNZQKKGDX-VAQSMDELSA-N	498.528	2.804	30	1	JFEF	
CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H]1C[C@H](OC(C)=O)C[C@]21CO1	212591660	QPZJPRFBKONNBN-ROXXLOQASA-N	492.565	2.900	30	1	JFEF	
C=C(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)[C@H]2C1	2356430074	DYEGAZNMBIYWDG-RYTWWSGJSA-N	471.602	2.791	30	1	JFEF	
C=C[C@]1(C)CC[C@]23OC[C@@H]4C[C@H](OC(C)=O)[C@](C)(COC(=O)C(C)C)C(=C42)C(=O)C(O)=C3[C@@H]1O	2356545437	SMMDNXPJHYVVLM-IAORTERFSA-N	474.550	2.951	30	1	JFEF	
O=C1C2=C(C3=NCCc4c[nH]c1c43)C1(C=C(Br)C(O)C(Br)=C1)CCN2	1618511	PYSBSZHLMZJQFU-UHFFFAOYSA-N	465.145	2.722	30	1	JFEF	biogenic
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1CC(C)C	82165371	KUVWWVHZBSJKRX-PKTZIBPZSA-N	484.641	2.896	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95796285	JHGJIBMKUOTULO-IPJJNNNSSA-N	458.603	2.751	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]12C	118933970	IMVOEOHIGCNVQW-GCPBBYKVSA-N	458.551	2.898	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1	586960514	YXRKTGDDVSYXAP-UHFFFAOYSA-N	452.460	2.647	30	1	JFEF	
C=C1[C@@]2(C)C[C@@H]3[C@](C)(CCC(=O)OC)[C@H](C(C)(C)O)CC[C@]3(C)[C@@]13C(=O)O[C@H](C)[C@]3(O)C2=O	2356790017	DZWRLKXOLCEPOT-JFPRQHOTSA-N	462.583	2.961	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	61922761	UBFQMRLKZRFPTP-SELNLUPBSA-N	476.639	2.865	30	3	JFEF	
COc1ccc([C@@H]2/C(=C(/O)c3ccc(F)cc3)C(=O)C(=O)N2CCCN2CCOCC2)cc1OC	103974252	UXWVDTSMEKILPX-UGUGFTGJSA-N	484.524	2.987	30	3	JFEF	
COC(=O)[C@@H]1C(/C=N/CCO)=Cc2cc3c(cc2[C@@H]1c1cc(OC)c(OC)c(OC)c1)OCO3	28228080	NIUYEPWZNKRDSI-WPQMSITRSA-N	469.490	2.822	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1CC(C)C	82236811	IPKMBAKKGMSZTN-VXKWHMMOSA-N	491.032	2.932	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95699883	FREIDSZYMCYVTM-WATLYSKOSA-N	485.650	2.990	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)C1CC1	95701668	FOFCISWRSWWZTB-JXQFQVJHSA-N	488.650	2.865	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CCN(C)C)cc3)[C@@H]2C1	95877117	OWCQDSOVMCWDRH-KLJDGLGGSA-N	481.662	2.522	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356564930	IYJCHCJFKFPISJ-PTKYIYPWSA-N	486.605	2.610	30	1	JFEF	
CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@]2(C)O[C@]2(C)[C@H](O)[C@H]3C=CC[C@@H](C)C1=O	2356853860	RKAAAUXLURSKIV-LTISDXPVSA-N	479.573	2.666	30	1	JFEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4ccc(F)cc4)CC3)cc21	26401321	IEBATAPGUMYWGK-OOAXWGSJSA-N	470.476	2.998	30	1	JFEF	
N#C[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)OCC1c2ccccc2-c2ccccc21	49088158	SLQJROKDILJWGH-SBUREZEXSA-N	474.565	2.672	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3c(OCC#N)cccc32)C(=O)N1Cc1ccccc1	100424968	OZIJNRMEFHBVAV-FQEVSTJZSA-N	451.504	2.959	30	1	JFEF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@@H](C)C(=O)[C@@](C)(O)C/C=C\[C@H]3[C@@H]2O[C@]12C	169291351	FMJRYCBPDIIEAZ-GDZAZIRGSA-N	481.589	2.745	30	1	JFEF	
Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)NO)cc3)n(C)c2c1	1857580088	DZJLQVCDJJVKSO-CYBMUJFWSA-N	463.943	2.910	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1[C@H](C)[C@@]2(O)[C@H](C=C(CO)C[C@H]3C(=O)C(C)=C[C@H]32)[C@H]2C(C)(C)[C@]21OC(C)=O	2356539320	KFNWMXLJLRPJCL-JYPLUWQDSA-N	472.578	2.903	30	1	JFEF	
CC(C)CCC(=O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C	2356843756	NPBZEMOJGSURAF-UYXPJCRTSA-N	462.627	2.803	30	1	JFEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@@H](O)C(=O)NCc1ccccc1	95554184	LOUCJGYAPIXLOX-YXSRQQCWSA-N	465.590	2.674	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#Cc3ccccc3F)ccc2S1(=O)=O	95713068	BXGAEJXKIUJUTL-STSQHVNTSA-N	460.571	2.556	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1cccnc1	95714001	LSUFUYVAPQEHPK-UMEGOILYSA-N	483.634	2.744	30	1	JFEF	
C[C@](O)(CO)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O	96917627	YCXQGKDLXRHABX-PXVPGTAISA-N	451.563	2.929	30	1	JFEF	
Cn1cncc1[C@H](O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC3(O)CCCC3)cc1-2	219458256	CGRZNIQYBNJOGP-NCOUDYQVSA-N	475.524	2.692	30	1	JFEF	
CO[C@@H]1[C@H](C)O[C@H](OC[C@@]23C[C@H]4[C@H](CC[C@H]4C)[C@@]4(C#N)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)[C@H](O)[C@H]1O	253848527	AFOUVXGKYMQQDN-QULNPIGWSA-N	489.609	2.734	30	1	JFEF	
C=C1[C@H](O)CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@@]123)C4(C)C	2356369673	UALBZGZBNFOOHX-YGZYXAHSSA-N	476.566	2.750	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC(C)C)cc3)[C@H]2C1	95798045	IRXZHCSWAUUJQY-JQYIIUTOSA-N	466.603	2.752	30	1	JFEF	
CC[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1	96258707	CKJIHNYDJSGBTB-MRXNPFEDSA-N	476.928	2.655	30	1	JFEF	
COc1ccccc1-c1cn(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)nn1	220466325	FMWUNAUOLVVZHN-AIDSWVIKSA-N	460.513	2.773	30	1	JFEF	
C[C@@H](CO)/N=C(\N)c1c(Nc2ccc(I)cc2Cl)s[nH]c1=O	34802642	HIIZJKXCRQSARC-LURJTMIESA-N	452.705	2.524	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95700147	SBDLUZBQAYPVPX-IPJJNNNSSA-N	479.643	2.513	30	1	JFEF	
CC(C)Oc1ccc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)cc3)nn2)nc1	221914938	IITWFFIVNJQPAG-ZDQHKECQSA-N	471.565	2.808	30	1	JFEF	
C=C1N[C@@H]([C@H](C)CC)C(=O)NCCc2ccc(OC)c(c2)C[C@H](NC)C(=O)N[C@@H]1[C@@H](C)CC	238781493	NSGRWGMQFRTZTK-PEKBKRMCSA-N	458.647	2.547	30	1	JFEF	
C[C@H](CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)[C@](C)(CO)[C@H]1C[C@H]3O	257517426	PWSMDKBWXADYJS-DWIHWEKFSA-N	476.610	2.899	30	1	JFEF	endogenous,in-man
CNC(=O)[C@@H]1CC(=O)N(c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)C1	587882351	VYUNCXYLMKTUBV-QGZVFWFLSA-N	458.345	2.803	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)CC(C)=C1[C@H](OC(=O)C(C)=CC)[C@@H]3O[C@@]3(C)[C@H]12	2356287986	TWIYPAHWGBDIKN-FCHOIGCNSA-N	458.507	2.559	30	1	JFEF	
C=C[C@@H]1C[C@@H]2C[C@H]3[C@H]([C@@H](O)C[C@H]4C=CC(O)=C5C(=O)N[C@H](CCCNC(=O)C=CC[C@H]43)C5=O)[C@@H]2[C@H]1C	2356794727	ICLGALWBPOJAMZ-YOOPPIRQSA-N	494.632	2.986	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H]67)[C@@H]1O	101448431	MEYRAGKWYKBOGD-RTXURZAGSA-N	478.545	2.886	30	1	JFEF	
C[C@@H]1C[C@H]([C@@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@@H]1C	118937054	SPZVPSAUINZULS-NLUZFRBPSA-N	488.621	2.546	30	1	JFEF	endogenous,in-man
C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1	299862470	JRQWMJGTCKDSNA-JNZJBNSESA-N	478.545	2.886	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	1772610779	WDHSBASYULCSAT-KUMBTKGBSA-N	486.605	2.514	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23OC(=O)CC=C(CO)C1=O	2356460610	CKZQLBKNEPHMLO-JXHWSYJDSA-N	479.573	2.523	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@@H]2C	2356585321	LYWMAFSRXYNSJO-UGUDIIRHSA-N	460.611	2.546	30	1	JFEF	
CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3[C@@H]2O[C@@H]2C[C@H](C)C1=O	2356875003	ZYDFGQLETLUQKA-DNMBXKSQSA-N	479.573	2.762	30	1	JFEF	
NCC#Cc1c(Oc2ccc(NC(=O)NC(=O)Cc3ccc(F)cc3)cc2F)ccnc1N	40979989	NDRBDNKFYLWQEU-UHFFFAOYSA-N	451.433	2.935	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95699286	QTRHMHVBCCCPDU-TYBLODHISA-N	485.650	2.990	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	95795449	NAUONXSUQMPPJH-BXTSTYNKSA-N	457.574	2.754	30	1	JFEF	
C=C1C[C@@](Cn2nc(C)c(=O)n(C[C@]3(c4ccccc4)CC(=C)C(=O)O3)c2=O)(c2ccccc2)OC1=O	103284376	CJIVOWQMVXCCHX-WUFINQPMSA-N	499.523	2.511	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@@H]2O[C@@]23[C@]2(C)[C@@H](OC(C)=O)C[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@@H]2CC[C@@]13C	253979169	CDTMPWYDQKWYFT-DLHDTHNPSA-N	476.566	2.992	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](C)O[C@H](OC(C)(C)[C@@H]2CC[C@]3(C)C=CC(=O)[C@H](C)[C@@H]3C2)[C@H](OC(C)=O)[C@H]1O	2356385409	MFXOXMMWHYLYQN-ALQIBRDQSA-N	466.571	2.948	30	1	JFEF	
C=C(CC[C@@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CO	2356698862	RFMGKGFJXNLBSR-DEWLOBLDSA-N	480.686	2.634	30	1	JFEF	
COc1cc(O)c2c(c1C(=O)NCc1ccccc1[N+](=O)[O-])OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C	70667231	NJWWDVZYTIEJIU-XMMPIXPASA-N	480.429	2.757	30	1	JFEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95795164	LTPPVAHCAPZBBO-BXTSTYNKSA-N	457.574	2.754	30	1	JFEF	
CC1=CC=C[C@H]2[C@H](O)[C@@H](C)CN2C(=O)CC(=O)C=CC(C)=CC=CC[C@H](O)[C@H](O)C(=O)C=CC=C1	1857627541	XQPJCMNTABXHMR-MLESWTOWSA-N	481.589	2.522	30	1	JFEF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCC=CCCN3CC(F)(F)C[C@@H]3C(=O)N2)CC1	1857628791	ILIUGTOFZHVHFM-ZWKOTPCHSA-N	478.927	2.588	30	1	JFEF	
C[C@H](c1ccc2c(c1)CC[C@@H]1[C@@H]2C[C@@H]2O[C@]23CC=CC(=O)[C@]13C)[C@H](O)C[C@@](C)(O)[C@@](C)(O)C=O	2356788195	WNCJLIJFOKOWMU-BLQYJRDCSA-N	468.590	2.965	30	1	JFEF	
CN(C(=O)[C@@H](Cc1ccc(/C(N)=N/N)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1	5508053	ZPDICRPCOSQEDS-XMMPIXPASA-N	493.633	2.709	30	1	JFEF	in-vivo
Cc1ccc(S(=O)(=O)/N=C2\NC(=O)[C@@H](Cc3ccc(I)o3)S2)cc1	28888552	JIHIAXKXXJUGSL-GFCCVEGCSA-N	476.317	2.712	30	1	JFEF	
O=C1CSc2ccccc2N1Cc1nn(CN2CCOCC2)c(=S)n1/N=C/c1ccc(O)cc1	72179344	FGIJFGICTWPJNF-ZMOGYAJESA-N	496.618	2.930	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95703454	ZISYKXVWOHPYMS-CNNODRBYSA-N	464.628	2.721	30	1	JFEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O[C@@H]3CCCCO3)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	100948982	MDRKSKKGMJPGLW-KPUVMSRPSA-N	450.528	2.676	30	1	JFEF	
COc1ccc(CNC(=O)[C@H]2CCC[C@H](NC(=O)c3ccc(C#N)cc3)CN(C)C(=O)C2)cc1	2356301406	AKJQQTOLNXCVJP-VXKWHMMOSA-N	462.550	2.630	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@H]2CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356507575	CXUVHKHTRCESOJ-XRDRMBRRSA-N	488.621	2.690	30	1	JFEF	
C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@@H](C)CC)CC[C@@H]1C	2356685728	CDUXJTBXTOQGFF-UHMWAHHQSA-N	464.599	2.715	30	1	JFEF	
O=C(Cc1ccncc1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CC4(O)CCCC4)cc3)[C@@H]2C1	95873790	QJCCUDVLOVAXDW-NSVAZKTRSA-N	473.617	2.732	30	1	JFEF	
CN(C)C(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cc(Cl)cnc3[C@]2(O)[C@@H]1O	1911580456	KVILVHFOTJNYGB-VRFYTPIESA-N	475.932	2.945	30	1	JFEF	
CC(C)C[C@H](C(=O)N[C@@H]1CCCCNCCCCCNC1=O)[C@@H](S)CC(=O)OC(C)C	11688042	ZZWGEEDJAFTZMP-ZCNNSNEGSA-N	457.681	2.834	30	1	JFEF	
CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@H](=O)O	58660945	BPRKYNVKIAROET-IBGZPJMESA-N	496.607	2.795	30	1	JFEF	in-vitro
COC/C=C\C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCCO	73105961	MRHPVCRIYDAZGJ-NPAWBVDKSA-N	489.528	2.682	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1	95731175	UQQOYFSIYPJILQ-XHNVNVPESA-N	491.588	2.893	30	1	JFEF	
CC1=C(COc2ccc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)cc2)N[C@H](c2ccccc2F)O1	169686469	KLFTWJZFKVEJRY-JTHBVZDNSA-N	478.542	2.996	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1	586959538	QUSCTQGUMGLRAC-UHFFFAOYSA-N	489.594	2.642	30	1	JFEF	
COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H]1N[C@H](C(=O)O)Cc2cccc(F)c21	962922191	PCOXSCHRICUXLY-ICSRJNTNSA-N	455.291	2.600	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@@]23O[C@@H]2C[C@H]2[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]23C)C1	2356345360	ONOYEGAYNUISOH-GIWJWTMVSA-N	484.589	2.627	30	1	JFEF	
CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@]3(C)C(=O)C2=CN1[C@H](CC(=O)O)C(=O)O	2356744465	JKTFAORQBJNZHV-CJAUYULYSA-N	469.490	2.844	30	1	JFEF	
COC[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1	26149565	FPDVGQSEODEEEQ-SFTDATJTSA-N	470.591	2.839	30	1	JFEF	
C[C@H](O)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)CC1CCCCC1)O2	95703252	PFFMDVLFLZXIRO-CMCWBKRRSA-N	457.615	2.546	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cncnc1)O2	95715184	BJCXWCSSLCQSEQ-SKPFHBQLSA-N	465.598	2.621	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)Cc1ccccn1	95726493	LBPMIICUTGGRBI-UMEGOILYSA-N	483.634	2.744	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@H]34)cc2)c1	95798135	ZGGILOYIPIIWPO-YCVRVPNXSA-N	480.564	2.835	30	1	JFEF	
CC1=C(C)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)[C@@H]2O[C@@H]2[C@H](O)C[C@H](C)CC=C[C@@H]3[C@@H]1O	1534690746	DAOMSLPFWWIXQB-VRVIQDNDSA-N	490.600	2.822	30	1	JFEF	biogenic
CC(C)(O)[C@@H]1O[C@@H]2CC[C@@]3(C)[C@@](C)(C(=O)O)[C@H](CC(=O)c4ccccc4N)CC[C@]3(O)C2=CC1=O	2356490359	FLJLRZIYKVLJIA-VXLWKNNQSA-N	485.577	2.908	30	1	JFEF	
CCOc1cc(-c2ccc(CCNC[C@H](O)c3cnccc3N)cc2)ccc1/C(O)=N/S(C)(=O)=O	42890388	MNNKHSCZTWBKSS-QHCPKHFHSA-N	498.605	2.859	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95709010	ULPCDSVHKGXFGC-ZRCGQRJVSA-N	493.670	2.903	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95713499	PLLONVJWAPTKGK-KHCICDEESA-N	496.583	2.890	30	1	JFEF	
C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@](C2)(C(=O)OC[C@]32[C@@H](OC(C)=O)CCC(C)(C)[C@H]2C=O)[C@@H]1OC(C)=O	95918635	PEWQVPNOIOOFRW-HCCBELQXSA-N	490.549	2.542	30	1	JFEF	biogenic,in-vitro
CC1=C[C@H]2[C@]3(O)[C@H](C)C[C@@]4(OC(=O)Cc5ccccc5)[C@H]([C@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C	164500858	JAMGGIDPOXFRAM-JVVGLLIVSA-N	466.574	2.753	30	1	JFEF	
CC[C@@](C)(O)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)O[C@@]4(O)[C@H](C(=O)O[C@H](C)[C@H]4C)[C@H]3C2=CO1	473111579	AHSSGPXZWGCGLY-MAQOBWADSA-N	450.915	2.869	30	1	JFEF	
COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(C#N)c(C(F)(F)F)cc3[nH]2)[C@H](C)O)cc1	586936220	HXDRDPFCNGSWBE-DYZYQPBXSA-N	454.430	2.862	30	1	JFEF	
CN(C(=O)OC(C)(C)C)[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO	26657821	BRZDUGZXGNCHQO-GOSISDBHSA-N	450.513	2.994	30	1	JFEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C=O)Cc1ccccc1	27626550	HLCBEHGPOMNYNI-NYVOZVTQSA-N	467.566	2.554	30	1	JFEF	
C#CCN(Cc1ccc2[nH]c(N)nc(=S)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	28100501	CJFNIXHGCDXVEF-LJQANCHMSA-N	493.545	2.562	30	1	JFEF	
O=C(CCCCC[C@H](NC(=O)c1ccc(Br)cc1)C(=O)NCc1ccncc1)NO	40575830	FMFOMQLZFMWGSC-SFHVURJKSA-N	477.359	2.715	30	1	JFEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)[C@H](O)C(=O)NCc1ccccc1	95613127	LOUCJGYAPIXLOX-JBVSUEFQSA-N	465.590	2.674	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1	95797886	SHFJLLGNFUOVQL-PRVBGKCFSA-N	480.520	2.626	30	1	JFEF	
COCC#Cc1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4ccccc4C)CCCCN3[C@H]2CO)cc1	95874121	MQIXLZJMWPJVMP-USZFVNFHSA-N	468.619	2.606	30	1	JFEF	
O=C(O)C[C@H]1S/C(=N\N=C/c2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)NC1=O	169350766	SUTZBCTVZPWHNY-FIJRTHIRSA-N	464.463	2.844	30	1	JFEF	
CC(C)(O)C1CC(CN2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccnc(F)c4)n3)CC2)C1	220975149	OMZKGMKEZXZHPQ-UHFFFAOYSA-N	469.565	2.762	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC(=O)[C@@]32C)C1	2356538417	DASIIWZHZVHTSC-XJBMKPEVSA-N	484.589	2.674	30	1	JFEF	
C#CCNC(=O)C[C@@H]1c2[nH]c(=NCc3ccccc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356742509	AXZZKOLTTKBFSD-MRRPDTRWSA-N	467.635	2.732	30	1	JFEF	
C(/C=C/c1ccc(-c2cn3cc(/C=C/C=N/NC4=NCCCN4)ccc3n2)cc1)=N/N=C1NCCCN1	27436581	PNAOGXRKKNMJNZ-VVJWTSIUSA-N	494.607	2.877	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95700891	TYSYYWYRZGEHPF-XLNZFTOWSA-N	479.577	2.579	30	1	JFEF	
C/C=C(\C)C(=O)OC[C@]1(O)C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@H](OC(=O)/C(C)=C/C)C(=O)C=C(C)[C@@H]21	238787391	SOZAZZBFZWENCE-ZVBIOOCSSA-N	460.523	2.592	30	1	JFEF	
C[C@@H]1N[C@H](C[C@H](CC=O)CCCCCCC[C@@](O)(CNC2(C)CCNCC2)CC(=O)O)CC[C@@H]1O	2356484111	JEOLEFVONPTMJQ-MEJRXMRQSA-N	497.721	2.751	30	1	JFEF	
CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](O)[C@H](C)[C@](C)(C[C@H](O)c3ccoc3)[C@H]1CCC[C@@]21CO1	2356571891	IHHPFEMYUJZPAU-OQEKXKRISA-N	450.528	2.770	30	1	JFEF	
COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)[C@](C)(CO)[C@H]1C[C@H]3O	2356596018	BLYISEBTSCBMSM-OOENPOISSA-N	490.637	2.987	30	1	JFEF	
O=C1C(Br)=C[C@@]23C[C@@H](NC4=C2C2=NCC[C@H]5CNC(=C25)C4=O)SC3=C1Br	2356851085	QEAKUOBJAKGKID-PAHBHRSSSA-N	495.196	2.662	30	1	JFEF	
C[n+]1c2ccccc2c(Nc2ccc(NS(=O)(=O)CCCN=C(N)N)cc2)c2ccc(N)cc21	26842872	KNGDDSNVUIICCK-UHFFFAOYSA-O	478.602	2.549	30	1	JFEF	
CCOC(=O)c1cc(C#N)c(N2CC(/C(O)=N/S(=O)(=O)Cc3cccc(C)c3)C2)nc1C	34846300	OYDVLTHFEYJJPT-UHFFFAOYSA-N	456.524	2.670	30	1	JFEF	
N#CCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)CNC(=O)OCc1ccccc1	82197206	SSYTZTBJKLPPFF-ZEQRLZLVSA-N	492.576	2.562	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95699847	QTRHMHVBCCCPDU-WATLYSKOSA-N	485.650	2.990	30	1	JFEF	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95797131	RFRREKCMRAAOSC-USZFVNFHSA-N	470.504	2.824	30	1	JFEF	
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)[C@@H](OC(C)=O)[C@@H]2C(C)(C)C=CC(=O)[C@@]32COC(C)=O)[C@@H]1OC(C)=O	95913318	HIBJPNGRXFDORG-COYFUCCISA-N	472.534	2.736	30	1	JFEF	biogenic,in-vitro
CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)C34CCC(CC3)CN4)c(F)c2)cc1C#N	169710022	JGYHOEBIUVOQSS-MHVXWQKQSA-N	480.565	2.851	30	1	JFEF	
C=C(CCCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C	255207301	DPUMSRTWXROSFR-WXDJBZFMSA-N	462.627	2.659	30	1	JFEF	
COC(=O)[C@H](Cc1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc1)NC(C)=O	587884374	KGJFLFXMKGRNIK-NRFANRHFSA-N	461.345	2.924	30	1	JFEF	
N[C@H]1CCc2nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(Br)n2C1	587890964	ZYTLJOJJGCTHQE-ZDUSSCGKSA-N	456.171	2.936	30	1	JFEF	
N#Cc1cccc2c1CC[C@@]21c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1	963688094	QKZKQZZAACSZLO-VBOOUTDYSA-N	467.525	2.862	30	1	JFEF	
COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCOC	13816832	UBJKPKOOEDJLNM-HFPKFUSDSA-N	475.501	2.556	30	3	JFEF	
O=C1/C(=N\NC(=S)Nc2ccc(Cl)cc2)c2cc([N+](=O)[O-])ccc2N1CN1CCOCC1	6040962	MFZJGBBVEGSYSI-NKFKGCMQSA-N	474.930	2.575	30	1	JFEF	
CC(=O)Nc1cccc(Nc2nc(Nc3ccc(CN4CCNCC4)cc3)n3ncc(C#N)c3n2)c1	28707988	JTOGLXNEHDOISW-UHFFFAOYSA-N	482.552	2.847	30	1	JFEF	
C=CCOc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COC)ccc32)cc1	40874971	OJYJCHGYJSCGSY-SFHVURJKSA-N	470.547	2.780	30	1	JFEF	
C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C(=O)[C@H](O)/C=C/[C@@H](OC(C)=O)[C@@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	84153956	LGUWUUGGFZWXPA-UQKMKURZSA-N	493.600	2.527	30	1	JFEF	biogenic,in-vitro
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95700149	SBDLUZBQAYPVPX-XQBPLPMBSA-N	479.643	2.513	30	1	JFEF	
C[C@@H]1CN(C(=O)O[C@]2(C(F)(F)F)CCOC2)CCN1c1ncc(OCc2ccncc2C#N)cn1	169322361	PYMAMRCIPWXUOA-QVKFZJNVSA-N	492.458	2.691	30	1	JFEF	
COc1cc(O)c2c(c1Br)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@@H](C)[C@H](C)OC2=O	169332793	USDHTKSIWUPLBE-SAEHRXQKSA-N	455.301	2.609	30	1	JFEF	
C[C@H](CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)[C@](C)(CO)[C@H]1C[C@@H]3O	257517428	PWSMDKBWXADYJS-YICFXGNKSA-N	476.610	2.899	30	1	JFEF	endogenous,in-man
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)cc1	586939977	GJCKLNIPBFKXHR-UHFFFAOYSA-N	471.848	2.701	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@@]3(C)NCCc4c(C)ccnc43)C(=O)[C@@]12C	963066416	HHNUFYVDDPECDJ-LGIRGXTLSA-N	462.502	2.675	30	1	JFEF	
CCOCCNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1Nc1cnn(CC(F)F)c1	1772618171	LXUNUETVEDUWIX-UHFFFAOYSA-N	481.467	2.659	30	1	JFEF	
CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C(=O)N4CCOCC4)cc3O2)cc1	1857652543	LLMHNFXGWNCIDN-UGKGYDQZSA-N	465.502	2.959	30	1	JFEF	
C=C(C)[C@@H](NC1=C(N=C2C=CC=C(C(=O)N3CCC[C@@H](O)C3)C2=O)NSN1)c1ccc(C)s1	2356704694	DMWWMAWLRXGZPA-DNVCBOLYSA-N	485.635	2.636	30	1	JFEF	
COc1ccc2ncc(F)c(CCN3CC[C@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)c2c1	45334794	BNNMDKYHPHMEMU-LOSJGSFVSA-N	492.551	2.793	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95703256	MFCYQBDDFOMPEZ-IEGUWTFLSA-N	485.606	2.862	30	1	JFEF	
CC(C)CC#Cc1ccc([C@H]2[C@H]3CN(S(=O)(=O)c4cccc(F)c4)CC(=O)N3[C@H]2CO)cc1	95797017	CLEQMQKIMXWXCD-CUYJMHBOSA-N	470.566	2.583	30	1	JFEF	
C[C@@H](O)[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@@H](C(=O)[C@H](C)[C@@H](C)O)[C@H]3C2=CO1	146705539	MEPQPODJTXSHEP-MGAKCBRVSA-N	450.915	2.567	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(COc4ccc(C)cc4)nn3)CC(=O)[C@@]21C	169349881	KSDZOBBDVMDTAU-VSFBCSFASA-N	451.523	2.945	30	1	JFEF	
CC=CC=CC(O)=C1C(=O)[C@H]2[C@@H]3C(=C(O)C=CC=CC)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@]3(C)O[C@]21O	2356701113	ULPDBVGKXVRYQX-GFKHVRJRSA-N	482.529	2.864	30	1	JFEF	
C=C(CC)[C@H](C)C[C@H](C[C@H](C)C[C@H](C)C(C)=O)OC(=O)C=C(C)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	2356807386	WHTBJIYWMRAEIS-YNQRWJOJSA-N	484.630	2.934	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95710436	GXYYJMXVRBAAHD-IECBHUPTSA-N	496.583	2.890	30	1	JFEF	
C[C@@]1(c2ccc3ccccc3c2)NC(=O)N(C[C@H](O)CN2CCN(c3ccccc3C#N)CC2)C1=O	1857653713	SYACUACTNAGKMI-YWEHKCAJSA-N	483.572	2.662	30	1	JFEF	
CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC#N)c3ccncc32)cc2cc(Cl)ccc21	1911573376	VRQYHFYVTFXBER-UHFFFAOYSA-N	457.943	2.813	30	1	JFEF	
C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@@H](C)CC)CC[C@H]1C	2356685726	CDUXJTBXTOQGFF-BEAXOMHLSA-N	464.599	2.715	30	1	JFEF	
CC[C@](C)(O)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@]4(O)[C@H](C)[C@H](C)OC(=O)[C@@H]4[C@H]3C2=CO1	2356694659	AHSSGPXZWGCGLY-SJUACTMFSA-N	450.915	2.869	30	1	JFEF	
CCSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O	34013801	BMZVUMSBUURNOU-NRFANRHFSA-N	460.563	2.841	30	1	JFEF	
C[C@H](Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O)C(F)(F)F	1772640873	FIJMRXAGNALUJF-MEDUHNTESA-N	479.438	2.889	30	1	JFEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C(=O)O)CC[C@H](OC(=O)CC(C)C)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	2356441389	PGQPKTHMBIOFIN-ZRWLKVTLSA-N	478.538	2.564	30	1	JFEF	
CC(C)C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	11688607	RSOTYFJSSMXNOM-ACRUOGEOSA-N	458.580	2.576	30	1	JFEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)C(=O)C=C[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)[C@H]1C5	26843252	OQLYXAVKLPHPHZ-XYMPQYMJSA-N	487.512	2.657	30	1	JFEF	
CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1C	104343257	UUVQHHZFPSYZIJ-UNMCSNQZSA-N	472.630	2.955	30	1	JFEF	
CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(C)cc2C1=O	104377505	RSDLJZCYLMVRGL-JOCHJYFZSA-N	458.603	2.567	30	1	JFEF	
CC(C)C[C@H](S)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	261188279	YEXFSKCFFQBJBR-BHDDXSALSA-N	472.607	2.966	30	1	JFEF	
C[C@@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc([N+](=O)[O-])cc3)ccc2O1	103740452	REASRCOIQSZCON-HWZJSLFJSA-N	493.516	2.672	30	3	JFEF	
COc1cc(CNc2ccc3c(c2)NCCN([C@H](CC(C)C)C(=O)NO)S3(=O)=O)cc(OC)c1	13518174	MAPLEBZZVBOXKC-OAQYLSRUSA-N	492.598	2.652	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@]3(CC(=O)NO)CCNC3)cc2)c2ccccc2n1	28373811	QKSLJJWUWAALHK-XMMPIXPASA-N	469.563	2.771	30	1	JFEF	
C=CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccco2)nn3CC(=O)NC[C@H](C)CC)C1	82201587	WKNLNPDPRQSINL-MRXNPFEDSA-N	465.554	2.998	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95708307	GLHHVANOTADRJB-DNVFCKCGSA-N	464.566	2.621	30	1	JFEF	
CC(=O)NC(CCc1ccc(C#CC#CC#C[Si](C)(C)C)cc1)(COC(C)=O)COC(C)=O	195229402	FHLLLHZBRBKFEC-UHFFFAOYSA-N	465.622	2.856	30	1	JFEF	
CCOC(=O)c1cc2cc(NC(=O)COCc3nc4nc(C#N)c(C#N)nc4[nH]3)ccc2s1	587033841	NUEZPMVDFSMWMI-UHFFFAOYSA-N	461.463	2.643	30	1	JFEF	
CC(C)(O)[C@@H]1CC(=O)[C@]2(C)[C@@H]3[C@H](C[C@]4(C)[C@H](c5ccoc5)OC(=O)[C@@H]5O[C@]542)OC(=O)C=C[C@@]13C	2356332717	JDBBJFOPZDNBDA-SDJMSBSSSA-N	470.518	2.895	30	1	JFEF	
C=C[C@]1(C)CC[C@H]2[C@@]3(C)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CCC(C)(C)[C@H]3CC[C@@]2(C)O1	2356736997	IQPDQUKPQATWOQ-NRXFJFTBSA-N	468.631	2.538	30	1	JFEF	
CC1=C(C)[C@@H]([C@H]2O[C@]3(O)C[C@H]4[C@@H](CC=C5CC=CC(=O)[C@@]54C)[C@@H]4CC[C@@](O)([C@@H]2CO)[C@]43C)OC1=O	2356838756	MCUYSKMKOFTKAD-DBCAFNDBSA-N	484.589	2.593	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)Cc1ccccc1	95709161	JYSCHNUNWNBHFC-AOJNWGRGSA-N	499.677	2.500	30	1	JFEF	
C[C@]1(N)CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3[C@@H]2C[C@@H]2F)C/C1=N\OCc1ccccc1	473172846	ZCBSKKLDJMDKSE-HCUFCBOISA-N	483.475	2.627	30	1	JFEF	
C=C1CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@H](O)C=C(COC(=O)C[C@](C)(O)CC(=O)O)CC[C@@H]1O	2356537103	ICNPMMJYCAZGAD-ANPUKLCFSA-N	482.614	2.727	30	1	JFEF	
CC(=O)O[C@@H]1[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]2[C@@H](O)C[C@]3(C)[C@@H]1c1ccc(=O)oc1	2356834768	KEPALNVGBPKRJF-ZZRYPWNTSA-N	458.551	2.771	30	1	JFEF	
C=C1C[C@@H](CO[C@@H]2CC[C@@]3(OC(C)=O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4CC3CC3)[C@H]2O6)OC1=O	13724979	YGMJUEYNRVHCAT-OOXKPLBXSA-N	495.572	2.784	30	1	JFEF	
CN(C)CCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1	13813417	HMTOSAULPVTKEX-XMMPIXPASA-N	478.622	2.606	30	1	JFEF	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C[C@H](OC(C)=O)[C@@H]2C(C)(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@]23C)[C@@H]1O	44387489	NKGOUSHKUVGPNO-CCFAVEKCSA-N	478.582	2.542	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95711267	UBFQMRLKZRFPTP-PWHSHALESA-N	476.639	2.865	30	1	JFEF	
CNC(=O)N(C)CC#Cc1cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc2c(NCC(C)C)n1	199080605	KDLBXZGAMSEQJP-UHFFFAOYSA-N	473.581	2.979	30	1	JFEF	
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccncc3)cc2)n1	204947278	GIMWZBQADXAYFY-UTKZUKDTSA-N	479.566	2.854	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)CN(C(=O)OCCCc2cccnc2)C1	222090102	SWKVNDJRIDTCOU-UHFFFAOYSA-N	459.510	2.815	30	1	JFEF	
Cn1cc(Nc2cc(-n3ccc4cc(C#N)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)cn1	1772581171	MJSBQSATVRAEQB-LJQANCHMSA-N	462.489	2.608	30	1	JFEF	
CC(C)n1ncc(C(=O)N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1	1772651833	NFWSPCREWNOVLH-AWEZNQCLSA-N	484.866	2.924	30	1	JFEF	
C=C(C[C@H](C)C[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C=CC(C)=C[C@@H](CO)CCO)[C@H](C)O	2356534782	QRWBFJVOYWUREI-XRQZYQKOSA-N	450.572	2.863	30	1	JFEF	
Cn1c(=O)c2c(nc(N/N=C\c3ccc(OC(=O)c4ccco4)cc3)n2Cc2ccccc2)n(C)c1=O	33332546	GSRCZINUQSKFQB-DICXZTSXSA-N	498.499	2.740	30	1	JFEF	
CC#CCN1c2ccccc2[C@@]23CCC(=O)N(Cc4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@H]13	66122928	DBBPJLPBXOOBCG-WNCULLNHSA-N	487.512	2.564	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@@H]1CN(C)CC1CCCC1	95701708	ABVNQTLZZFSGPC-DCLXLUIPSA-N	492.682	2.700	30	1	JFEF	
N#Cc1cccc(CN(Cc2cccc(C#N)c2)[C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@@H]2O)c1	2356287927	SERJIDAYUACJFH-ZONZVBGPSA-N	466.541	2.990	30	1	JFEF	
C=C[C@@]1(C)CC[C@@H]2[C@@](C)(CC[C@H]3[C@](C)(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CCC[C@@]23C)O1	2356673929	RWOAZASDEROKIH-ZJJAWKAESA-N	468.631	2.539	30	1	JFEF	
C[C@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)[C@@H]3c3ccc(N(C)C)cc3)ccc2O1	103993457	XCTWLMIVWVRXQS-BKFNZJSOSA-N	491.588	2.830	30	3	JFEF	
C[C@@H](C(=O)N(CCC#N)C1CC1)N1CC[C@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O	14949955	CELJRFQNXPEIDE-BTYIYWSLSA-N	488.997	2.666	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95602661	RTCSRSPLRRSOHD-NMMYMHLASA-N	484.618	2.723	30	1	JFEF	
CC#CCN1c2ccccc2[C@]23CCC(=O)N(Cc4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13	169340709	DBBPJLPBXOOBCG-KCWPFWIISA-N	487.512	2.564	30	1	JFEF	
CC(C)=CCC/C(C)=C\CO/N=C1\C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	195442706	WJEJAUNPLGBEGH-NTNVPZEESA-N	488.625	2.984	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C/C=C/[C@H]2O[C@H]3C[C@H](C)O[C@H]3[C@@H]2O)C(=O)N1C	255271482	UIINQEVAMDOHAP-VUHVFMBSSA-N	455.551	2.951	30	1	JFEF	
CCCCCCCCCCCOCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O	473152708	VPAXRKDMYWNZHB-IPMKNSEASA-N	492.506	2.754	30	1	JFEF	
CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(C#N)c2[nH]1	586936293	KRYXBLBBZXYSQO-MRXNPFEDSA-N	452.945	2.542	30	1	JFEF	
CN1CCN(S(=O)(=O)c2cccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2)CC1	587897196	ULSARDSWKSBQII-UHFFFAOYSA-N	480.417	2.640	30	1	JFEF	
C=C1C[C@@H]2[C@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@]2(C(=O)OC)C(=O)[C@H](C)OC(=O)[C@@]12C	2356688811	NETXGRNQKFELFY-HDEZDNEHSA-N	470.518	2.815	30	1	JFEF	
CC(C)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	61948808	PJYYBCXMCWDUAZ-TWXWLVDBSA-N	464.643	2.739	30	3	JFEF	
CCO/N=C/c1c(N)ncnc1N1CCN(C(=O)Nc2ccc(N3CCCCC3)cc2)CC1	28824261	CACKYMFTFHFDNM-JVWAILMASA-N	452.563	2.774	30	1	JFEF	
C[C@@H](NC(=O)c1c[nH]c2ncc(-c3cn(C)c4cc(Cl)ccc34)nc12)C(=O)N1CC(C#N)C1	96258703	ZAWMNWJJILKGIJ-GFCCVEGCSA-N	461.913	2.870	30	1	JFEF	
CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(C)cc3)CC2)nc1C	96283076	XSAIJRMURHASGT-UHFFFAOYSA-N	484.578	2.609	30	1	JFEF	
CC(C)(C)OC(=O)NCCN/C=C1\C(=O)CC[C@@]2(C)c3cc4c(cc3C(=O)C(=O)[C@H]12)C(=O)C=CC4=O	169724440	AEWGKXDHWIDLSO-NDDDPNMISA-N	492.528	2.622	30	1	JFEF	
CCn1c(N=CN(C)C)c([C@H]2N[C@H](C)Cc3ccc(F)c(Br)c32)c(O)nc1=O	587759946	MZIUFPZMIFSZSZ-HWPZZCPQSA-N	452.328	2.715	30	1	JFEF	
CN1C(C(=O)/C=C/c2cn(-c3cc([N+](=O)[O-])ccc3Cl)nn2)=C(O)c2ccccc2S1(=O)=O	653759966	RJNRYAUSPAQXDL-RMKNXTFCSA-N	487.881	2.972	30	1	JFEF	
CN(C)C=Nc1ncc([C@]2(c3ccc(S(C)(=O)=O)cc3)NCCc3c(C(=O)O)cccc32)s1	963127322	XNDXDJZYRIRDAI-HSZRJFAPSA-N	484.603	2.904	30	1	JFEF	
C=C(CO)[C@]12O[C@@H]1[C@]1(C)C(=CC2=O)[C@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@H](C)CC)CC[C@@H]1C	2356685727	CDUXJTBXTOQGFF-LHNNYDFESA-N	464.599	2.715	30	1	JFEF	
CC1=C(CO)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	39014987	NOFNARPLYQSKHE-MEZCUPPISA-N	486.605	2.516	30	1	JFEF	biogenic
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Nc1ccccc1F)O2	95703635	SAUSNSJOVHORSL-BSRJHKFKSA-N	498.555	2.603	30	1	JFEF	
O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H](CO)N12	95796957	FRCJHAJPTLPMOO-FULLSBAXSA-N	486.593	2.587	30	1	JFEF	
C=C1[C@@H](O)C[C@H]2[C@@H](C)[C@H](OC(C)=O)[C@H](O)[C@@H]3[C@]4(CC[C@]3(C(C)C)O[C@H]4OC(C)=O)C[C@@]12C	238737955	KXIXZWPDDSCPHE-DLGGEENESA-N	450.572	2.973	30	1	JFEF	
C=C1C[C@@H]2[C@]3(C)CCC(=O)C(C)(C)[C@@H]3C(=O)[C@H](O)[C@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OCC)C(=O)[C@@]12C	2356549024	OTOPJMIRVXJOPK-HURJTZHUSA-N	488.577	2.594	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1CC[C@@]2(O)[C@@]3(C[C@H](c4ccoc4)OC3=O)[C@]3(CC[C@]2(C)[C@@]1(C)O)CO3	2356788561	XHEYIZKEOIAHKH-USHKROKUSA-N	460.523	2.977	30	1	JFEF	
C=C[C@@H]1C[C@@H]2C[C@H]3[C@H]([C@@H](O)C[C@H]4C=CC(O)=C5C(=O)N[C@H](CCCNC(=O)C=CC[C@H]43)C5=O)[C@H]2[C@@H]1C	2356794725	ICLGALWBPOJAMZ-FDWUTJMHSA-N	494.632	2.986	30	1	JFEF	
C=CCN1c2ccccc2[C@@]23CCC(=O)N(Cc4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13	66122777	DCWGENWGZORXDM-ATIYNZHBSA-N	475.501	2.727	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)Cc1cccc(F)c1	95735174	HVXCQDGXUZNQFT-IECBHUPTSA-N	483.584	2.695	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](C[C@H]4O[C@@]45[C@@H](O)C=CC(=O)[C@]35C)[C@@H]1CC[C@@H]2[C@@](C)(O)[C@@H]1C[C@@]2(C)O[C@@]2(C)C(=O)O1	118937032	XSDOAUFXJBFVLE-WINPVRMOSA-N	486.605	2.707	30	1	JFEF	endogenous,in-man
CN(C)CC(C)(C)COC(=O)N1CC[C@@H](n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)[C@H](C#N)C1	221214805	DELNJGJNUBNCFS-OXQOHEQNSA-N	485.564	2.976	30	1	JFEF	
C=C1[C@@H]2O[C@@H]3C=C(C)[C@]4(N[C@H](C)Cc5ccc(F)c(Br)c54)[C@@H](O)[C@]3(CO)[C@@]1(C)C[C@H]2O	587837959	LPFFENHNXWLNSD-WFQJUHLGSA-N	494.401	2.712	30	1	JFEF	
N#Cc1c(N)c2c(c(N)c1C#N)[C@@]1(N[C@@H](C(=O)O)Cc3c1cnc1ccccc31)c1ccccc1C2=O	963226287	KZMZRHSGJOCRCL-LYZGTLIUSA-N	486.491	2.578	30	1	JFEF	
CN(Cc1ccccn1)c1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12	1772618342	JICCUMKRLUNNGM-RWPZCVJISA-N	484.545	2.764	30	1	JFEF	
C[C@@H]([C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@]12C)[C@H](O)CCC(C)(C)O	2356412037	GDSSFVCRVUQMRG-FETWRBCDSA-N	462.627	2.947	30	1	JFEF	
CCOc1ccccc1C1=NO[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCC#N	4152833	WARHAKAAMHXICC-FPOVZHCZSA-N	452.423	2.844	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95735529	YPWSXDREONXLFW-CZSZKKDXSA-N	492.682	2.965	30	1	JFEF	
Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OC[C@H](N(C)C)c2sc(C(N)=O)nc2-3)no1	219560356	YAIUBXFCSYQALO-OYHNWAKOSA-N	456.499	2.599	30	1	JFEF	
O=C(CCN1C(=O)c2ccc(-c3ccccc3)cc2S1(=O)=O)Nc1ccc(C(=O)NO)cc1	473109981	UREDBQKJVRVPSL-UHFFFAOYSA-N	465.487	2.646	30	1	JFEF	
CO[C@H]1c2cc(C)cc(O)c2C2=C(C(=O)c3c(ccc([C@@H]4C[C@H](O)[C@H](O)[C@H](C)O4)c3O)C2=O)[C@H]1OC	2356324399	QXVJOSLNSWQRDN-GPTDHYADSA-N	496.512	2.527	30	1	JFEF	
CC1=C(CO)C[C@@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC1=O	2356475689	MLJUARZYFNAFGC-HXBYUNKISA-N	488.621	2.548	30	1	JFEF	
CC(C)C[C@@H](S)CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	13861189	YEXFSKCFFQBJBR-FSSWDIPSSA-N	472.607	2.966	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)C[C@@]2(C(=O)NO)CCCN(C(=O)c3cccc(C)c3)C2)cc1	28951494	RYUNWXPVOIGBCD-RUZDIDTESA-N	484.574	2.599	30	1	JFEF	
C=C1[C@H](OC(C)=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]1C=O)COC3=O	66258403	MSMFJFBUEIHNHZ-KAUWVLFUSA-N	490.549	2.544	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95701672	FOFCISWRSWWZTB-AXHZCLLHSA-N	488.650	2.865	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)Cc1cccc(C(=O)O)c1	95731214	UQQOYFSIYPJILQ-MPCDZSKCSA-N	491.588	2.893	30	1	JFEF	
N#CCCCN1CCN(C(=S)SCCSC(=S)N2CCN(CCCC#N)CC2)CC1	212346696	XUQNRBFKJWSLOI-UHFFFAOYSA-N	484.786	2.865	30	1	JFEF	
COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2ccccc2OC(F)F)CC1	1857598165	NKWFHFGKQUKSHL-UHFFFAOYSA-N	497.506	2.871	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@@](O)(CCNC(=N)NC)[C@H]2C1	2356460797	KBAYZSNCMFKTKJ-MCFWLFHISA-N	454.615	2.680	30	1	JFEF	
CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](NC(=O)Nc5cccc(C#N)c5)CO[C@H]34)n2)cc1	2356874471	YWJYPPOAFGETIG-MOUTVQLLSA-N	485.548	2.850	30	1	JFEF	
CN(CCCc1ccc(C#N)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1	13492572	CXAWVEXUZCTTKM-UHFFFAOYSA-N	472.597	2.582	30	1	JFEF	
O=C(/C=C\c1c[nH]c2ccccc12)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40767144	WDPYTRJLUVIUHC-UVGLTOMHSA-N	451.548	2.798	30	1	JFEF	
CCNC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1	58506432	XNJYHYIJZIQNQS-LSHDLFTRSA-N	495.321	2.947	30	1	JFEF	
CC1=C2[C@H]3OC(=O)[C@H](CN4CCN(Cc5ccc6c(c5)OCO6)CC4)[C@@H]3CC[C@@]2(C)C=CC1=O	82051217	BGOHVVIRUWNBHL-RDAWCDNWSA-N	464.562	2.946	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(C#N)c3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95728431	WCHXJBHBWWINKY-IUKKYPGJSA-N	485.606	2.862	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO	95797326	PYKGMKSKEBILNH-CERRFVOPSA-N	457.574	2.754	30	1	JFEF	
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)Nc1ccc(N2CCN(C)CC2)cn1	1772609048	JAZQXACWPMKTTK-UHFFFAOYSA-N	496.579	2.907	30	1	JFEF	
CN[C@H](C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2cc(C)nc(C)c2)n1	1772621073	OJRHRPFWEXAEQA-QGZVFWFLSA-N	454.538	2.692	30	1	JFEF	
C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23C(=O)C[C@H](O)[C@](C)(O)C1	2356398582	WJNMJGWIIFOTSY-BQKXLRSASA-N	467.606	2.811	30	1	JFEF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4O[C@@H]4C(C)(C)[C@H](O)CC[C@]3(C)[C@H](O)[C@@H]2[C@@H]1OC(=O)c1ccccc1	2356405962	JIFJHBCUJIKSJP-QNMMPPAYSA-N	472.578	2.504	30	1	JFEF	
CC[C@H](C)C(=O)C1=C2O[C@H](C(C)(C)O)C[C@]2(C)C(=O)[C@]2(C[C@@H]3[C@H](CC[C@@]3(C)O)[C@](C)(O)C2)C1=O	2356619836	VMINWDBAIDFTHZ-CKWPERINSA-N	476.610	2.882	30	1	JFEF	
N#Cc1ccc(-c2ccc(OC[C@@H](CCn3nnc4ccccc4c3=O)C(=O)NO)cc2)cc1	11688598	ITDDXQSXMTUIFM-HXUWFJFHSA-N	455.474	2.921	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95708308	GLHHVANOTADRJB-SELNLUPBSA-N	464.566	2.621	30	1	JFEF	
CCCC#Cc1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1	95796946	YGJZTJCUYCBWQH-FBLLAGFSSA-N	452.576	2.506	30	1	JFEF	
CC(=O)OC[C@@]12C(=O)[C@H]3OC(=O)[C@](C[C@H](OC(C)=O)c4ccoc4)([C@@H]3C)[C@H]1CCC[C@]21CO1	103292271	LMLJFCIRTLQZHG-GLKDLLASSA-N	460.479	2.523	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C\C=C\[C@@H]2O[C@@H]3C[C@H](C)O[C@H]3[C@@H]2O)C(=O)N1C	104353053	UIINQEVAMDOHAP-YZAOISJSSA-N	455.551	2.951	30	1	JFEF	in-man
CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	135619085	WVMINIQLCDVTLH-ORRUVODRSA-N	488.621	2.548	30	1	JFEF	
CN(N=Cc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1	299855452	FFDFBUNROYLSDS-UHFFFAOYSA-N	466.977	2.765	30	1	JFEF	
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)N[C@H]1CCc2nc(N)sc2C1	1772653036	VBSOHCNYBZYDMG-HNNXBMFYSA-N	473.566	2.833	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4CC=C5[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	2356426368	WDHSBASYULCSAT-KNXUWPLMSA-N	486.605	2.514	30	1	JFEF	
C=C1CC[C@@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356482568	QJHBFAPCBZSCME-BQNSXEIVSA-N	462.627	2.770	30	1	JFEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N\O)c4ccc(F)cc4)CC3)cc21	53151209	IEBATAPGUMYWGK-NHFJDJAPSA-N	470.476	2.998	30	1	JFEF	
CCOC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)c1cccc(C(=O)c2ccccc2)c1	299847469	KKPKCTYGTNFWAF-WTNAPCKOSA-N	482.602	2.990	30	1	JFEF	
CSC[C@H](/N=C(\C)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O)C(=O)O	621430945	RXGPATJXJVJWPV-SLNMGAHJSA-N	461.492	2.815	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@@]2(C)[C@@H](O)O1)[C@]1(O)CC[C@@]2(O)[C@@H]3C[C@@H]4O[C@@]45CCCC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356541810	IJYQDIJELGDRPY-RWLSGMRZSA-N	490.637	2.867	30	1	JFEF	
CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)C34CCC(CC3)CN4)cc2)ccc1C#N	169710002	KMWDHMSUUMKGQS-JMNVSDKBSA-N	462.575	2.712	30	1	JFEF	
COc1cc(O)c2c(c1C(=O)NCc1ccccc1Cl)OC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@]12C	169723303	BQPQIYVGYSITGQ-HOYKHHGWSA-N	469.877	2.875	30	1	JFEF	
CN1CCN(C(=O)c2cccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)c2)CC1	220832046	VFHWVMMVSYURFG-YUZJIJRXSA-N	489.595	2.572	30	1	JFEF	
C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@H]1NC(=O)C#CCO	1857760996	AHOAGHCZKBKNMU-HXUWFJFHSA-N	451.486	2.980	30	1	JFEF	
C=C1[C@@H](O)[C@H]2C=CC[C@@H](C)C(=O)[C@@H](O)C=C[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356311686	LGUWUUGGFZWXPA-VXPFHMTLSA-N	493.600	2.527	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)C=C[C@H](C)[C@H](O)[C@H](C)CC=C[C@@H]3[C@H]1O	2356715691	OZDYYVVFUQMENY-FLDDOXBGSA-N	465.590	2.958	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)COC(=O)C(C)=CC)CC(C)=CCC[C@@]1(C)O[C@@H]21	2356747005	ITJHEHQUYAORDR-IKVZYYAVSA-N	460.523	2.712	30	1	JFEF	
C[C@H](Cc1ccc(Oc2ccc(C#N)cn2)cc1)NC[C@H](O)COc1cccc2c1[nH]c(=O)n2C	40753469	SJSKFYPOSWQBNF-XLIONFOSSA-N	473.533	2.886	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2	95712251	WFULVDFWQAKLIX-JXALWOEJSA-N	478.593	2.867	30	1	JFEF	
CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3ccc(Cl)s3)CC2)nc1C	96283072	YVEPQWPFZNTAAE-UHFFFAOYSA-N	496.998	2.875	30	1	JFEF	
CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(=O)C(F)F)C[C@]1(C)CN	102152781	CJEFXOZVYQBOKT-FJLJVCJUSA-N	494.470	2.799	30	1	JFEF	
C#CCNC(=O)CN1C(=O)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)ccc21	587553838	WFCRPQOCDUCDAH-GJZUVCINSA-N	488.883	2.999	30	1	JFEF	
C=C[C@]1(C)CC[C@@H]2[C@](C)(CC[C@H]3[C@](C)(CO[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)CCC[C@@]23C)O1	2356673928	RWOAZASDEROKIH-QYCWQQFTSA-N	468.631	2.539	30	1	JFEF	
N#CN/C(=N\CCNC(=O)c1ccccc1)NCCCOc1cccc(CN2CCCCC2)c1	13456534	INCZALQLRGMEOR-UHFFFAOYSA-N	462.598	2.888	30	1	JFEF	
C[C@@H]1CCC[C@@H](C)N1CC/N=C(\O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12	33740290	GPOIEHZUFSIXIJ-IAGOWNOFSA-N	460.600	2.880	30	1	JFEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO	95795251	DRZNMONMJLUVJV-RMTZWNOUSA-N	450.579	2.543	30	1	JFEF	
Cc1ccc(-c2noc(COc3ccc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)cc3)n2)cc1	169686504	ZHIDBEZSNHHPGN-QFIPXVFZSA-N	459.524	2.865	30	1	JFEF	
N#C[C@H]1C[C@H](N2CCC2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)cc2)n1	221118283	DVVWSGQIUQPLJA-SIIHOXLZSA-N	496.515	2.958	30	1	JFEF	
N#Cc1ccc([C@@H](CCc2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1	473135150	GDAWUPWOQBSMNN-QGZVFWFLSA-N	462.329	2.717	30	1	JFEF	
COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCCCn1ccnc1	1857535446	JNDNVCXYXKMMTQ-XZOQPEGZSA-N	473.577	2.987	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@]1(O)CC[C@@]2(O)[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356581728	IRLUDYODCCYSBX-AKSFKUMYSA-N	488.621	2.643	30	1	JFEF	
C=C1C=C2[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@@H]2C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]12C	2356833577	KHTDLEZHJSFANO-KJNKWSTFSA-N	470.518	2.959	30	1	JFEF	
CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)[C@H](O)C[C@H]12	8214905	MGQUMSFBIYXTTE-MLYNESDLSA-N	460.567	2.977	30	1	JFEF	in-vitro
C=C(C(=O)OC)[C@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C)c(o3)[C@@H]1OC(C)=O)OC2=O	13822112	DORQEQXBYZYXMV-PNCPNADGSA-N	488.489	2.945	30	1	JFEF	
N#CCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	82210635	VUWPUHUSCMTHQS-PKTZIBPZSA-N	484.597	2.899	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2ccccc2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O	95709163	JYSCHNUNWNBHFC-UFPGJGBJSA-N	499.677	2.500	30	1	JFEF	
NC(=O)c1cc(Nc2ccccc2-c2cc3[nH]c(=O)c(CCCN=C(N)N)nc3o2)c2ccccc2n1	198633578	LHHVXWLXUZYJLM-UHFFFAOYSA-N	496.531	2.780	30	1	JFEF	
CN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1OCc1ccccn1	203826733	WBWLQGYBHWVMKE-DHRITJCHSA-N	491.489	2.743	30	1	JFEF	
C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)OC(C)=O)[C@]2(C)O[C@@]1(O)C[C@@H]2OC(C)=O	205380674	SYJPWVKJMBTNBD-DCCVYKQZSA-N	492.565	2.595	30	1	JFEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3ccc(OCc4ccccc4)cc3[nH]2)cc1	586940658	ZKJUNWQQDZNZIJ-UHFFFAOYSA-N	475.530	2.608	30	1	JFEF	
CC(C)c1noc(Cn2cncc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c2=O)n1	587891188	RTULLXVOEBDIBW-UHFFFAOYSA-N	460.321	2.815	30	1	JFEF	
CC(=O)O[C@H]1C[C@@]2(O)[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1	2356688928	RMZCVTURBDCJAU-BQHABPQKSA-N	456.535	2.883	30	1	JFEF	
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccoc3)nc2)C(=O)O)CCCC1	13859917	RZYLCMPHDBQWCN-OALUTQOASA-N	459.568	2.837	30	1	JFEF	
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@@H]4[C@@]3(C)[C@H]([C@H](O)C[C@@]4(C)C(=O)[C@@]3(C)COC(=O)C3)[C@@]2(C)C1=O	137056324	WUVUURQZYVDCHV-JOYDBSQBSA-N	488.577	2.609	30	1	JFEF	
CC(C)(O)CCC[C@@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	255222499	KFLDRYHMXLUSFO-VOCVGKOUSA-N	464.643	2.883	30	1	JFEF	
C[C@]12C[C@@]34C=CC(=O)[C@@](C)(CCNC(=O)Oc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@@H]1C4)O2	1772574252	VSZPXZZTNDFFBV-BCXVYZDJSA-N	457.479	2.994	30	1	JFEF	
CC1(C)C(=O)C=C[C@]2(C)[C@@H]1[C@H](O)[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]312	2356314155	MOZCRNPMXCKDLP-VBINRJANSA-N	456.535	2.961	30	1	JFEF	
C=CCN1c2ccccc2[C@]23CCC(=O)N(Cc4ccco4)C2=NC(C(=O)OC)=C(C(=O)OC)[C@@H]13	66122775	DCWGENWGZORXDM-GJZUVCINSA-N	475.501	2.727	30	1	JFEF	
COc1ccc(/C=C/C(=O)N2C[C@@H](OCc3ccccc3)C[C@H]2C(=O)NCCC#N)c(OC)c1OC	82192225	XOTLXKWHBZYBKN-RTMBTLLQSA-N	493.560	2.942	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O	95709522	WRJDHBFDXBLPSV-IEGUWTFLSA-N	460.571	2.556	30	1	JFEF	
Cc1nc(-c2ccc(N3C(=O)C(O)=C(C(=O)C(C)C)[C@H]3c3cccnc3OCCO)cc2)no1	96176535	SJONSEBZFYOBDH-LJQANCHMSA-N	464.478	2.936	30	1	JFEF	
COC1=C(NCc2ccc3c(c2)OCO3)C(O)=C(OC)/C(=N/Cc2ccc3c(c2)OCO3)C1=O	102870366	VRGGOUKMKRGYAD-LHLOQNFPSA-N	466.446	2.732	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@@H]2O[C@@]23[C@@]1(C)CC[C@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@H]2C(C)(C)C(=O)CC[C@@]21C	169294904	CDTMPWYDQKWYFT-BGPJAQLBSA-N	476.566	2.992	30	1	JFEF	
CN1CCN(C(=O)c2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc2)CC1	220831171	BCTCYNYSBOFOGS-UHCVVMIDSA-N	489.595	2.572	30	1	JFEF	
CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2cccc(C(=O)N3CCN(CCO)CC3)c2)c1	13918880	SSKSIWAQKNLFEI-RUZDIDTESA-N	462.594	2.873	30	1	JFEF	
C[C@@H](Cc1ccc(Oc2ccc(C#N)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12	40752982	DPBRGYBZDCHVFF-LPHOPBHVSA-N	459.506	2.876	30	1	JFEF	
C[C@]12CN(c3cccc(C(N)=O)c3)C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12	58602845	KVUWKIQSBRUBTH-OIBSYFMQSA-N	498.461	2.849	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95703453	ZISYKXVWOHPYMS-JQVVWYNYSA-N	464.628	2.721	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccnc1)O2	95726967	ZMYNMXGYGZPFNF-ROKPMTFOSA-N	450.583	2.980	30	1	JFEF	
O=C1CCN2C(=C1C(=O)Nc1ccccc1F)N(CCN1CCOCC1)c1cc(F)ccc12	100055838	IDBWMYLJCLJUTP-UHFFFAOYSA-N	454.477	2.747	30	1	JFEF	
CC[C@@H](C(=O)NO)[C@H](CO)Cc1c[n+](C/C(=N\O)c2ccc(-c3ccccc3)cc2)cn1C	169339351	UCCCDVMGUDOTEK-PDCGUJPZSA-O	451.547	2.541	30	1	JFEF	
C#CCOc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1	223548888	HJQKIZCMADWYMN-HNAYVOBHSA-N	469.370	2.711	30	1	JFEF	
CC=CC=CC(=O)C1=C(O)[C@@]2(C)[C@H]3[C@H](C(=O)C=CC=CC)C(=O)[C@@]4(C)[C@H]1[C@@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	2356515488	QKIJIRVQUMKMFJ-OSLGYGBGSA-N	496.556	2.627	30	1	JFEF	
CCCC[C@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3)cc2)[C@H]1C(=O)NO	28391005	DUGBETFCCFJFOR-GMAHTHKFSA-N	480.558	2.985	30	1	JFEF	
C=C(COC(=O)c1c(Cl)cccc1Cl)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC	84635135	ZQEFBSNKAVWNJR-INIZCTEOSA-N	473.353	2.917	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccncc1)O2	95709704	OQUFFHAHRIXITE-SKPFHBQLSA-N	450.583	2.980	30	1	JFEF	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	95797133	RFRREKCMRAAOSC-DGWZTRNLSA-N	470.504	2.824	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	61922326	FGDWBZCHFJENJN-DNRQZRRGSA-N	492.620	2.947	30	3	JFEF	
CN(/N=C/c1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CCNCC2)n1	45191064	FFDFBUNROYLSDS-JVWAILMASA-N	466.977	2.765	30	1	JFEF	
COn1c(N[C@@H](C)C2CCCCC2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2	113829320	RCEFCCQGIMGHCN-HNNXBMFYSA-N	453.518	2.892	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3C[C@@H]4CNC[C@@H]4C3)c(F)c2)c1C#Cc1ccc(N)nc1	148961761	LCNRKIAIJUEOTK-KDURUIRLSA-N	456.525	2.514	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1	586960186	WIOBTHSZTJCLDJ-UHFFFAOYSA-N	488.610	2.562	30	1	JFEF	
COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CC[C@]4(C)c5ccccc5N(C)[C@H]34)c2C)cc1	653781658	ONTIOUOOMUXXPZ-KAYWLYCHSA-N	459.570	2.942	30	1	JFEF	
COC(=O)[C@@]12O[C@@]1(CC(CO)=C(C)CCC1=C[C](N)NC=C1)C(=O)c1cccc(CC(C)C)c1C2=O	2356835792	BRZISANLYXDSLL-WUFINQPMSA-N	493.580	2.915	30	1	JFEF	
O=C1C=c2ccccc2=C/C1=C1/NN=C(SCC(=O)c2ccc(F)cc2)N1Cc1ccco1	100443838	PMZUGASTJWYWHW-DARPEHSRSA-N	459.502	2.767	30	3	JFEF	
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NCCC1(O)CCC(C)(O)CC1	1772656933	KRQLCXPRHUFIQM-UHFFFAOYSA-N	477.569	2.683	30	1	JFEF	
Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(=O)NO)cc2)n[nH]1	1857573051	DKULZVGJYQHINL-IAGOWNOFSA-N	450.499	2.865	30	1	JFEF	
CN1c2ccccc2[C@@]23C[C@H]4C(=O)N5[C@@H]6N(C[C@]7(C)O[C@@H]7C2)c2ccccc2[C@@]6(C)C[C@@H]5C(=O)N4[C@@H]13	2356438689	PDJPTLULWLWJLP-WAOPBJNSSA-N	482.584	2.581	30	1	JFEF	
C[C@]1(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)CCCN1S(=O)(=O)c1ccc(C#N)cc1Cl	101543722	DQECPTOKFUXHOW-FVUHZPRZSA-N	478.014	2.811	30	1	JFEF	
CO/N=C1/CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C[C@@]1(C)CN	102150453	CSUKEGQGIRHBSQ-YGHJMTJHSA-N	489.454	2.679	30	1	JFEF	
N#C[C@@H]1CN(C(=O)OCC(F)(F)F)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	205056084	JTPSHDKPTCOMSB-ABAIWWIYSA-N	454.384	2.950	30	1	JFEF	
COc1ccc(C(=O)C[n+]2ccn(CC(=O)N3CC[C@@]4(C)c5ccccc5N(C)[C@@H]34)c2C)cc1	653781669	ONTIOUOOMUXXPZ-SVBPBHIXSA-N	459.570	2.942	30	1	JFEF	
CC(C)c1nn(C)c2c1[C@@]1(NCC2)C(=O)C=C(CO)O[C@H]1CN1CCC(Cc2ccccc2)CC1	962918954	OFHVQXDPOASPPI-LBNVMWSVSA-N	478.637	2.683	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701319	ACUKAQUBKAJPEQ-YZZKKUAISA-N	453.583	2.712	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95703107	NEMQSWXUYXTHDP-JLHGSKIFSA-N	450.539	2.709	30	1	JFEF	
CC(=O)N(C)C[C@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95726910	ZSGAUWAHPFUYPA-XLNZFTOWSA-N	476.639	2.865	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)c1	95798140	ZGGILOYIPIIWPO-VWYPKUQYSA-N	480.564	2.835	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CCN(C)C)cc1)[C@@H]2CO	95877116	OWCQDSOVMCWDRH-CMTIAEDTSA-N	481.662	2.522	30	1	JFEF	
C[C@@H]1Cc2cc(/C(O)=C3/C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3ccc(N(C)C)cc3)ccc2O1	103993444	XCTWLMIVWVRXQS-QTOGTAHISA-N	491.588	2.830	30	3	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95727552	ZHXHBDABJMOKHC-QZTZHPFYSA-N	497.617	2.862	30	1	JFEF	
C=CCN1C(=O)[C@@H](CC(=O)NCc2ccc(OC)c(OC)c2)[C@]2(C(=O)OC)CCCCC=C12	203469249	IXZPPZOUXSQWRN-IQGLISFBSA-N	456.539	2.972	30	3	JFEF	
CN(C)c1ccc(S(=O)(=O)C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1	35259863	GGDBEAWECIWXTD-IBGZPJMESA-N	455.458	2.806	30	1	JFEF	
C#CCn1cc(C(=O)N[C@H](CC(=O)Nc2ccccn2)c2ccccc2)c(=O)c2cccnc21	43059564	HAJINSKYYXITJS-OAQYLSRUSA-N	451.486	2.925	30	1	JFEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](OC(=O)CC)[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(COC(=O)CC)[C@H]1C[C@H]3O	71296765	MUDKKHYYYQAEKR-YEANNWILSA-N	462.583	2.961	30	1	JFEF	
CC#CCn1c(N2CCC[C@H](N)C2)c(C#N)c2ncn(Cc3nccc4ccccc34)c(=O)c21	73257526	QVDBJFQOIZXSFJ-IBGZPJMESA-N	451.534	2.617	30	1	JFEF	
CC1(C)OC(=O)C[C@H](O)[C@]2(C)[C@@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@@H]5O[C@]54[C@]3(C)[C@H](O)C[C@@H]12	100236661	PVTKYBGIYDEZSX-OINSVQEFSA-N	474.550	2.911	30	1	JFEF	in-vitro
CS(=O)(=O)c1ccc(N2CCN(C(=O)[C@H](c3ccc(C#N)cc3)c3cccnc3)CC2)cc1	103230273	DOTQGOWEPGZREI-XMMPIXPASA-N	460.559	2.837	30	1	JFEF	
Cn1cc(-c2cn(-c3ccnc4c3c(C(F)(F)F)nn4-c3ccc(C(N)=O)cc3C#N)cn2)cn1	169703572	UECUBVQHOSTIIW-UHFFFAOYSA-N	477.410	2.996	30	1	JFEF	
Cc1c(/N=N/c2ccc(Cl)cc2)c(C)n([C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)c(=S)c1C#N	254209889	YPPXRESMIKWDBD-ISNDLWIFSA-N	464.931	2.747	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc(Br)cnc3[nH]2)cc1	586957431	AGJHRAHBWBJJRY-UHFFFAOYSA-N	470.345	2.968	30	1	JFEF	
CCO/N=C1/CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@]1(C)CNC1CC1	653765511	DCUVVXAKVKGECK-HTYUJRJUSA-N	457.506	2.540	30	1	JFEF	
N#CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1	1772631176	JVVKTBYNIXBKCW-UHFFFAOYSA-N	483.458	2.608	30	1	JFEF	
CNCOc1c2cc(cc1OC)CC[C@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	2356607777	QDTGRDIJGVXDPS-FQEVSTJZSA-N	453.535	2.758	30	1	JFEF	
CC(C)=CCC/C(C)=C/CO/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@@H]12	8585644	WJEJAUNPLGBEGH-VWXOVTRGSA-N	488.625	2.984	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccncc3)cnc2O[C@H]1CN(C)Cc1ccncc1	95702050	GSEVYHBBKMSBQK-WOVHNISZSA-N	485.588	2.624	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95709008	ULPCDSVHKGXFGC-JTAQYXEDSA-N	493.670	2.903	30	1	JFEF	
CC(C)[C@@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C\C=C\[C@H]2O[C@@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)C(=O)N1C	100773601	UIINQEVAMDOHAP-AYRAPNMASA-N	455.551	2.951	30	1	JFEF	endogenous,in-man
COC1=CC[C@H]([C@@H]2Oc3cc(OC)cc(O)c3[C@@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)CC1=O	587456123	RXLVCXBQBLMSMK-GPULXJGTSA-N	492.480	2.892	30	1	JFEF	
C=C1C[C@H](O)C=C(C)[C@H](O)C[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@@H]12	2356801149	RKINULVYZOTIJV-LDFHOUIXSA-N	492.565	2.870	30	1	JFEF	
C[C@H]1C=C[C@H]2[C@H]1C[C@H]1/C=C/CC/C(O)=C3/C(=O)N[C@H](C3=O)[C@@H](O)CCNC(=O)/C=C/C=C\C[C@H]21	42851232	YVLAFZPZBWKPAA-NUIRNGELSA-N	466.578	2.660	30	1	JFEF	
CCO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C[C@H]1CN	71341339	HAVJFJRLFKQCAO-XBCZRBPKSA-N	489.454	2.679	30	1	JFEF	
CC(=O)N(C)C[C@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95726895	ZSGAUWAHPFUYPA-YDIMBITNSA-N	476.639	2.865	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CCN(C)C)cc3)[C@H]2C1	95877120	OWCQDSOVMCWDRH-SLQPCKNISA-N	481.662	2.522	30	1	JFEF	
N#C[C@H]1CNC(=O)[C@@]12c1cccnc1CCN2C(=O)c1cc(C(=O)c2cccc(C(F)(F)F)c2)c[nH]1	963584040	RYLKCVWSSIQWDB-XDHUDOTRSA-N	493.445	2.823	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CNCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	28374322	YCBSBKZAEBKTSY-GCJKJVERSA-N	469.563	2.627	30	1	JFEF	
CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2F)ccc1C#N	219321500	BHOUHJMWXTTXMV-XITLKHQFSA-N	484.528	2.598	30	1	JFEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(=O)CC(C)C)C/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]12	238732833	DEVZZDUZMNEGED-BQQMPTKDSA-N	462.539	2.551	30	1	JFEF	
CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CCC4=C[C@@H](O)CC[C@]4(C=O)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1	255262704	RMZCVTURBDCJAU-CNSROJMNSA-N	456.535	2.883	30	1	JFEF	
C=C1[C@@H]2O[C@@H]3C=C(C)[C@@]4(N[C@@H](C)Cc5cc(Br)c(F)cc54)[C@@H](O)[C@]3(CO)[C@@]1(C)C[C@H]2O	587839557	SWQPLLMZTOPMDE-QGMPNCDPSA-N	494.401	2.712	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1[nH]c(C(=O)NCCCO)cc1Br	587890822	WCPDOWPETDHRNG-UHFFFAOYSA-N	487.181	2.907	30	1	JFEF	
CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312	2356550873	MGQUMSFBIYXTTE-NGYMKNSNSA-N	460.567	2.977	30	1	JFEF	
O=S(=O)(/N=C(\O)NC1CCCCC1)c1ccc(CCNS(=O)(=O)c2ccccc2)cc1	40423089	TUHOKINPVPLRLK-UHFFFAOYSA-N	465.597	2.733	30	1	JFEF	
C=C1[C@H]2C[C@H]3OC(=O)/C=C\C=C\C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]4(CCC(C)=C[C@H]4O2)[C@]13C	85564303	TVDLZHBXZUICCI-DDXUFAKYSA-N	486.561	2.958	30	1	JFEF	
C[C@@H]1CN(C(=O)O[C@@]2(C(F)(F)F)CCOC2)CCN1c1ncc(OCc2ccncc2C#N)cn1	169322358	PYMAMRCIPWXUOA-VFNWGFHPSA-N	492.458	2.691	30	1	JFEF	
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(C#N)c1	209553968	FYLACRXGVZXOJG-NSHDSACASA-N	457.885	2.910	30	1	JFEF	
CCC[C@@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COc3ncccc3O2)nc1=O	220204711	KMAOEZXABAUJEV-UXHICEINSA-N	459.502	2.593	30	1	JFEF	
NC(=O)c1ccc(CC(=O)N[C@H](C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1	1857541514	QJPIUMYVRWKORX-NRFANRHFSA-N	457.408	2.775	30	1	JFEF	
CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2)CN1C/C=C/[C@@H](N)CS)C(=O)O	26255057	FOUVKRMFAWLSGW-QJUPYIRNSA-N	495.711	2.768	30	1	JFEF	
O=C(NO)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)c(Br)s1	27522044	YOFBHXUFTFPQDW-NSHDSACASA-N	496.202	2.894	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1C(C)C	82236708	KMIJSJQEXTVXKR-FPOVZHCZSA-N	477.005	2.542	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95569987	YTUJKVHLLCOJEP-YOSAUDMPSA-N	499.633	2.630	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	138669618	AYIFDTLEURDAHR-PVCXJNFPSA-N	486.605	2.610	30	1	JFEF	
C[C@@H](C1=CC[C@@]23O[C@@]2(CC[C@H]2C3=CC(=O)[C@@]3(O)CC=CC(=O)[C@]23C)C1)[C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1	238788967	JFHZMJFPQYRXLJ-CNQNZRRTSA-N	482.573	2.691	30	1	JFEF	
C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1OC(=O)c1ccc(OC)c(OC)c1	299869213	UGFXGERAVXLFDK-BCARWYJWSA-N	493.600	2.995	30	1	JFEF	
CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@]1(CC[C@H]2OC(C)=O)CO1	2356651641	VCZVGBOYLLERBO-KQFDNQPBSA-N	490.549	2.949	30	1	JFEF	
COc1cccc(OC[C@H](O)/C=C/[C@@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCC/C(O)=N/S(C)(=O)=O)c1	28767016	HHNDNDJEVMEMLC-IUOLSSSJSA-N	495.594	2.590	30	1	JFEF	
COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	95560681	MKRUQZJVIBXVNG-HNNUZJDUSA-N	490.637	2.986	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	95798060	CXSCECFDZAAHBJ-OBTVHEKISA-N	472.541	2.768	30	1	JFEF	
COn1c(N[C@H](C)C2CCCCC2)nc2c(c1=O)CN(C(=O)c1ccc(C#N)cc1F)CC2	113829321	RCEFCCQGIMGHCN-OAHLLOKOSA-N	453.518	2.892	30	1	JFEF	
COC1=C[C@H](C)[C@@H]2C[C@@H]3OC(=O)C[C@H]4[C@]3(C)[C@H](C[C@@H](OC(C)=O)[C@@]4(C)OC(C)=O)[C@]2(C)C1=O	2356340243	KKKBNDJGZIGAIY-SJBPITKYSA-N	462.539	2.973	30	1	JFEF	
C=C(C(=O)OC)[C@@H]1C[C@H](OC(C)=O)C2=C(CC[C@@H]3[C@]2(C)CCC(=O)[C@]3(C)C(=O)OC)[C@H]1OC(C)=O	2356467397	OTERBTMTWQHNQT-GSQJGALISA-N	490.549	2.854	30	1	JFEF	
C/C(=N\NC(=S)NNC(=S)Nc1cccc(I)c1)c1ccccn1	13650675	NIBQFXKMMCZZNU-VXLYETTFSA-N	470.365	2.776	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@H]1CN(C)CC1CC1	95715930	OCSJPRQHUODFIE-DFIYOIEZSA-N	483.634	2.592	30	1	JFEF	
CCc1ncnc(-c2cc(F)c(C(=O)N3CCN(C)C(=O)C3)c(F)c2)c1C#Cc1ccc(NC)nc1	167425102	CURMWBQOHLJCQK-UHFFFAOYSA-N	490.514	2.735	30	1	JFEF	
CC(C)(C)OC(=O)N[C@H](C(=O)C(=C=N)c1ccc([N+](=O)[O-])cc1)C(=O)[C@@H](N)c1ccccc1	169728489	FDCRKAWFWXEYOH-RBUKOAKNSA-N	452.467	2.958	30	1	JFEF	
CC(C)C[C@H](O)C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COc3ncccc3O2)nc1=O	221368761	JPCYMDRIUQGJPE-NHCUHLMSSA-N	473.529	2.839	30	1	JFEF	
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3cccnc3)cc2)n1	221840760	UHDLLCJNHAKKQW-UTKZUKDTSA-N	479.566	2.854	30	1	JFEF	
CC1(C)OC(=O)C[C@H](O)[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]321	3978337	PVTKYBGIYDEZSX-LBQSEJSWSA-N	474.550	2.911	30	1	JFEF	in-vitro
CN(CC#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O)Cc1ccccc1	143003368	OQPXEVMRXYMSCF-XMMPIXPASA-N	471.557	2.744	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cccnc2F)CC1	220972511	YPPVVRMVBMJTQI-UHFFFAOYSA-N	452.469	2.699	30	1	JFEF	
CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	255221431	JNTQSSGVHLUIBL-GYCNJTJISA-N	464.643	2.883	30	1	JFEF	
C=C1[C@H]2[C@H](O[C@@H]3CC(=O)O[C@@]4(C)COC(=O)C[C@H]4[C@@]23C)[C@@H](OC=O)[C@@]2(C)[C@@H](c3ccoc3)C[C@@H]3O[C@@]132	255269639	TURHVLPKQIWXPP-XWZGORNJSA-N	498.528	2.681	30	1	JFEF	
C=CCNC(=S)N/N=C/c1ccc2c(c1)[n+](=O)c(C(=O)OCC)c(-c1ccccc1)n2O	377829921	HOCCITVBBSBHGW-ZVHZXABRSA-O	452.516	2.621	30	1	JFEF	
Cn1nc(C(=O)O)c(I)c1-c1nc2c(Br)cc(C#N)cc2[nH]1	587180130	NFQCTGBITPDUNT-UHFFFAOYSA-N	472.040	2.900	30	1	JFEF	
CC1(C)OB(c2ccc3ncc([C@@H]4N[C@@H](C(=O)O)Cc5c4cnc4ccccc54)n3c2)OC1(C)C	963231932	SJCMPBYZDYQGGY-NFBKMPQASA-N	470.338	2.870	30	1	JFEF	
CC(=O)O[C@]12[C@H](OC(=O)C=C(C)C)[C@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@H]4CC(CO)=C[C@@H]3[C@@H]1C2(C)C	2356387767	HANHFLHKGWUFQU-BUWMVARPSA-N	472.578	2.903	30	1	JFEF	
COC/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCCCO	13816731	MRHPVCRIYDAZGJ-OVWDNRNUSA-N	489.528	2.682	30	3	JFEF	
CS(=O)(=O)Nc1ccccc1S(=O)(=O)N1CCC2=CC(=O)CC[C@@]2(Cc2ccccc2)C1	28953692	LIIRXTBMTNDNQU-HSZRJFAPSA-N	474.604	2.971	30	1	JFEF	
COc1ccc2c(c1)c(/C=C1\Oc3cc(O)cc(O)c3C1=O)cn2CCCN1CCN(CCO)CC1	49073374	XZLMDULFAHJEDT-MXAYSNPKSA-N	493.560	2.677	30	1	JFEF	
CO[C@@H]1[C@@H](C)C[C@]2(Cc3ccc(C#N)cc3[C@]23N=C(N)N(CC2CCOCC2)C3=O)C[C@H]1C	143465204	RZZSRVAOSSMTRH-WKOBYHNDSA-N	450.583	2.961	30	1	JFEF	
N#Cc1cccc(COc2ccc3c(c2)CN2C(=O)CN(C4CCN(CC(F)F)CC4)C(=O)[C@H]2C3)c1	473090247	NKNPNTGXERANKZ-XMMPIXPASA-N	494.542	2.962	30	1	JFEF	
CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)O[C@@H](C)[C@H](N)C(=O)O	473135733	JWECPZKJJBLTTR-JZXOWHBKSA-N	455.485	2.745	30	1	JFEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2cccc(O)c2[C@H](O)[C@@]2(O)[C@@H]1C1=C(C[C@@H](C)CC1=O)C[C@H]2O	587402674	BFEACGHHFTWWEK-LDAKCLNPSA-N	491.540	2.598	30	1	JFEF	
COc1ccc(Cl)cc1C#Cc1cc(C(=O)O)c(F)c(S(=O)(=O)N2CCOCC2)c1	587915658	RQBUDGCUELURSC-UHFFFAOYSA-N	453.875	2.607	30	1	JFEF	
C=C1C[C@]2(CNC(=O)c3cccc4nc(C(=O)NCCN5CCOCC5)cn34)C[C@@H]1[C@]1(C)C[C@@H]1C2	2356690427	WRVBZSIYLUNGLX-VFJQGCCJSA-N	477.609	2.509	30	1	JFEF	
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC[C@H](S)[C@@H](N)Cc1ccccc1)C(=O)O	26293630	OKWVHDXLTWPWHE-GPJHCHHRSA-N	457.640	2.671	30	1	JFEF	
COc1cccc(CO[C@H]2C[C@H](C(=O)NCCC#N)N(C(=O)c3cc(OC)ccc3OC)C2)c1	82213985	VNNJRNGDZVQICC-RBBKRZOGSA-N	467.522	2.542	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95699851	QTRHMHVBCCCPDU-OTPAQWSUSA-N	485.650	2.990	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccncc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95700120	IHAMCPCRXJDXIC-WATLYSKOSA-N	485.650	2.990	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)c2ccccc2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	95708793	JOAAKWMYQICDLI-OHUGHZGNSA-N	496.629	2.989	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95710429	GXYYJMXVRBAAHD-KHCICDEESA-N	496.583	2.890	30	1	JFEF	
Cc1cc2c(cc1O)[C@@]1(CC(C)(C)CC(=O)/C1=C\Nc1ccccc1C(N)=O)N[C@H](C(=O)O)C2	963547524	BTNXBTUIVDLBDE-UQVBAVFUSA-N	463.534	2.979	30	1	JFEF	
C#CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)C3CCC3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356428418	LASUNKTYOPSHRP-OOABSTIBSA-N	473.639	2.779	30	1	JFEF	
NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(F)c1	34718105	MSRBCICURAGARM-UHFFFAOYSA-N	472.282	2.641	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95703110	RFBFKJWIMZCTJL-QZTZHPFYSA-N	497.617	2.862	30	1	JFEF	
CC(=O)OC[C@]12[C@@H](CC[C@H](OC(C)=O)[C@@]13CO3)[C@](C)([C@H]1C[C@@H]3C=CO[C@@H]3O1)[C@@H](C)C[C@H]2OC(C)=O	238755099	QVORLEZTALRJNW-AKPBBJFTSA-N	492.565	2.900	30	1	JFEF	
CC(C)=CCc1cc2c(cc1O)C1=C(C(=O)C3=C(NCCS3(=O)=O)C1=O)[C@H](C=C(C)C)O2	1772599961	AYOCSJHXIVDRKX-SFHVURJKSA-N	455.532	2.763	30	1	JFEF	
C=C[C@@](C)(CC[C@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356461226	YMTHEQVUAPPTJS-JYBCYLOFSA-N	470.647	2.521	30	1	JFEF	
CCOc1ccccc1C1=NO[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)[C@H]1C(=O)NCCC#N	4152831	WARHAKAAMHXICC-PZJWPPBQSA-N	452.423	2.844	30	1	JFEF	
O=C1[C@@H]2CC[C@H]3/C(=N/OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@H]3[C@H]2C(=O)N1c1ccc(F)cc1F	195499865	ZDSGMHGVDUGDOG-RBVCZESCSA-N	470.472	2.795	30	1	JFEF	
COc1ccc(C(=O)[C@H]([C@@H](SCCN)c2ccc(OC)c(OC)c2)[N+](=O)[O-])c(OC)c1	1772631704	JNEXRDOJNNRLLX-CTNGQTDRSA-N	450.513	2.982	30	1	JFEF	
CC[C@H](C)C(=O)O[C@]12[C@H](OC(C)=O)[C@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C	2356337437	VLQRBYYAEZBEJX-UZTXRHMRSA-N	474.594	2.983	30	1	JFEF	
N#Cc1ccccc1S(=O)(=O)N[C@@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc(C(F)(F)F)c3)CO[C@@H]21	2356342646	XMFGBCFXKSKVJY-PSBWJHGTSA-N	497.451	2.639	30	1	JFEF	
C=C1C[C@H]2[C@](C)(CC(=O)[C@H]3C(C)(C)C(=O)CC[C@]32C)[C@H](C(=O)OC)[C@]1(C)C(=O)[C@](C)(O)C(=O)OC	2356761639	SRZXYFCAKRTTNY-XURKKHDMSA-N	490.593	2.842	30	1	JFEF	
CCSCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C	27084554	SHEWVLWCTJBHBX-UZLBHIALSA-N	462.616	2.622	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2	95708995	IDAFVMWGMKMZNI-BKSPAHHJSA-N	492.620	2.795	30	1	JFEF	
CC1(C)O[C@@H]2O[C@@H](CO[C@@H]3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1	207326971	GYARFLWMYFKNBZ-FIQLJKHUSA-N	486.517	2.754	30	1	JFEF	
C=C1C(=O)[C@@]23C[C@H]1C[C@H](OC(C)=O)[C@@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1COC(C)=O	2356485630	NTUFNQHMUNCGDR-SBCHABJDSA-N	490.549	2.544	30	1	JFEF	
C=C1[C@H]2[C@@H](O)[C@]3(O)CC(=O)C(C)=C([C@@H](O)[C@@H](O)[C@@]2(C)CC[C@H]1OC(=O)C=Cc1ccccc1)C3(C)C	2356489133	LMHMWINKBZRNRU-SJWZTOJTSA-N	496.600	2.727	30	1	JFEF	
COc1cc2c(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)ncnc2cc1OCCn1nccn1	13475676	JRNFYSGUKJTVJL-UHFFFAOYSA-N	499.535	2.535	30	1	JFEF	
O=C(NO)[C@H]1CN(C(=O)c2ccccc2)CCCN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1	13561008	AOPSFGSGYVNAEJ-HSZRJFAPSA-N	495.557	2.890	30	1	JFEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)Cc1ccccc1	13906915	JXGACOLDOLFHQF-FKBYEOEOSA-N	455.624	2.532	30	1	JFEF	
COc1ccc([C@H](OC)c2nc(/N=C3\NC(=O)N(C)C3=O)n(C)c2Cc2ccc(O)cc2)cc1	14611949	PABXUQIPXCKPNO-FQEVSTJZSA-N	463.494	2.673	30	1	JFEF	biogenic
CCO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)C[C@]1(C)CN	64373248	PMWWCODEOXILBN-VZHNIDSUSA-N	454.449	2.515	30	1	JFEF	
O=C(O)/C=C/[C@]12C=C(O)C(=O)C=C1C(=O)C1=Cc3cc(O)c(O)cc3O[C@@H](c3ccc(O)c(O)c3)[C@@H]12	73240658	CILKNIHLGBJDEL-WSBJRBQSSA-N	490.420	2.803	30	1	JFEF	
CCCC#Cc1ccc([C@H]2[C@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1	95796948	YGJZTJCUYCBWQH-WRALFONMSA-N	452.576	2.506	30	1	JFEF	
O=C(Nc1ccccc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95866372	VVQLWWMGDRPEQA-BFLUCZKCSA-N	452.514	2.684	30	1	JFEF	
Cc1nc2ccc(-n3ncc(C(=O)C4=C[C@H]5C=C(C(=O)N6CCC(F)(F)C6)C=C[C@H]5N4)c3N)cc2[nH]1	205251229	CUZNDTRYWVRYQO-CRAIPNDOSA-N	491.502	2.658	30	1	JFEF	
CC1=C[C@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C	2356302159	NFMLSKNMPXPGEL-XJUOHMSHSA-N	460.644	2.759	30	1	JFEF	
C/C(=C\c1ncc([S@@](=O)c2ccccc2)o1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	27521751	MJXZFFIJRTXRRQ-DWUPMDGBSA-N	491.606	2.546	30	1	JFEF	
CN1CC2=C(C(=O)c3ccccc3C2=O)[C@@]12C(=O)Nc1ccc(I)cc12	73312104	RVRNIQORJVEBLE-FQEVSTJZSA-N	456.239	2.760	30	1	JFEF	
COC[C@@H](C)NC(=O)c1nn(C)cc1/N=C(\O)c1nc(C2CC2)ccc1Nc1cncnc1	148526677	VMZOWWBRDXFUAP-CYBMUJFWSA-N	450.503	2.627	30	1	JFEF	
C#CCNC(=O)C[C@@H]1c2[nH]c(=Nc3cccc(O)c3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356308283	IUQYIMOCTCOGFU-OFHXDSJMSA-N	469.607	2.569	30	1	JFEF	
CC1=C(CO)C[C@@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@H]5O[C@H]5C(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O	2356617753	PZOXBHIFVFJKSK-KLSHUZOUSA-N	486.605	2.564	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@@H]2O[C@@]23[C@]2(C)[C@H](OC(C)=O)C[C@H]4C(C)(C)C(=O)CC[C@@]4(C)[C@H]2CC[C@]13C	2356679583	CDTMPWYDQKWYFT-ZKMNBWRCSA-N	476.566	2.992	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)Cc1cccnc1	95728537	RGECYGPGWWJCEO-IPVFLDMMSA-N	485.588	2.624	30	1	JFEF	
O=C(CCN1C(=O)c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2S1(=O)=O)NO	103266779	KITHKFRCDOTERJ-UHFFFAOYSA-N	465.487	2.646	30	1	JFEF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O	299837303	JUANJSFSPGYYSQ-KRWDZBQOSA-N	453.516	2.982	30	1	JFEF	
C/C(COc1ccc(C2=Cc3ccc(OC/C(C)=N/NC(N)=S)cc3OC2)cc1)=N\NC(N)=S	1772652370	LRINSKUMHJCIMJ-CIOBDNPFSA-N	498.634	2.795	30	1	JFEF	
COC(=O)CCCC1=CC2=CC(=O)[C@@](C)(OC(=O)c3cccs3)C(=O)C2=CN1CCCCO	13816841	ZYRCUAOZOULVDQ-XMMPIXPASA-N	473.547	2.941	30	3	JFEF	
COC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O	13490350	SBXPRGGYMRGODQ-IRLDBZIGSA-N	478.505	2.705	30	1	JFEF	
CCCCN1C(=O)NC(=O)[C@H](/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)C1=O	103235928	VOJPNFAFKVEBRE-QYODFIHFSA-N	468.426	2.814	30	1	JFEF	
Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@](C/N=C(\S)N5CCN(c6ccccc6)CC5)(O4)[C@@H]3C2=O)cc1	169305580	ZJKFYWVWCGMLAO-GIRPNKPCSA-N	488.613	2.916	30	1	JFEF	
COc1ccc(C#Cc2ccccc2)cc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	1857633224	LUUNIGUTAGJSRT-ZJSPYRCASA-N	466.486	2.961	30	1	JFEF	
C#CCN(C)C(=O)C[C@@H]1c2[nH]c(=Nc3cccnc3)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356320611	VMWQSJGUPMXHSL-OFHXDSJMSA-N	468.623	2.601	30	1	JFEF	
CC(C)[C@H](C)C[C@H](O)[C@H](C)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@]4(O)C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C	2356370672	CCKVCMQVDJEZBL-ZNDZXZFNSA-N	478.670	2.985	30	1	JFEF	
COC(=O)CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)N(c3ccc(CO)cc3)C=C2C1=O	13817216	OVQWHTRCOLSPIM-VWLOTQADSA-N	451.475	2.510	30	3	JFEF	
CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#Cc4ccccc4OC)cc3)[C@@H]2C1	95873899	IKHAPNKTARGEJT-GNKBHMEESA-N	468.619	2.669	30	1	JFEF	
CC(=O)O[C@H]1C[C@H](C)[C@@]2(C)O[C@]23[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2[C@H](Cc4occc4[C@@]2(C)O)[C@@]13C	136910297	XFBKUWVLEJBLBR-OPNSEMPISA-N	490.549	2.658	30	1	JFEF	
CC(=O)N1CCN(C2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)CC1	220992561	DUUQCXDMKROSBX-UHFFFAOYSA-N	467.549	2.580	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc([N+](=O)[O-])c([N+](=O)[O-])cc3[nH]2)cc1	586959550	REKCIVDDEPCYEZ-UHFFFAOYSA-N	480.455	2.626	30	1	JFEF	
CCOCCCNC(=O)[C@@H]1[C@@H]2[C@H]1CC[C@@]21c2ccc(B3OC(C)(C)C(C)(C)O3)c3c2CCN31	963160620	SEDDXVBTXNGQDS-KOMKCCMPSA-N	452.404	2.756	30	1	JFEF	
CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@H]2C1=CC(=O)[C@@]2(O)COC(=O)CC(C)C	2356402651	MRPSUOHFAHSYOP-SDHSZQHLSA-N	480.554	2.851	30	1	JFEF	
N#Cc1c(N)ncnc1N1CCC[C@H]1c1nc2cccc(Cl)c2c(=O)n1C1CCOCC1	221114137	FLFZHQMLWZBDQQ-KRWDZBQOSA-N	451.918	2.987	30	1	JFEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](O)C[C@]57[C@H]2[C@@H](OC(C)=O)[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@@H]3[C@H]7N4C6	2356470249	ULBJMFAWRDNRAM-SYTHAKDBSA-N	455.595	2.932	30	1	JFEF	
CC=CC1=CC2=CC3=C(C(=O)CCCCC)C(=O)O[C@@]3(C)C(=O)C2=CN1CCS(=O)(=O)O	2356703486	FUTLPDQMZDWGOT-HSZRJFAPSA-N	461.536	2.804	30	1	JFEF	
CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@@H]2[C@H](C)[C@H](C)O)C(=O)[C@H]1O	2356715545	KYBYRSYYFWFXDN-FOEODITBSA-N	498.613	2.801	30	1	JFEF	
C[C@H](C(=O)N1CCOCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3ccc(C#N)cc3)[C@H](C)[C@H]2[C@@H]1O	2356835371	KREWRPLNGIVAFU-REJOZWLASA-N	467.610	2.975	30	1	JFEF	
O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1cccc(Cl)c1	40567117	ZGHYJHPWNLCBRG-UHFFFAOYSA-N	493.086	2.731	30	1	JFEF	
CCOP(=O)(OCC)[C@H](C#N)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(C)=O	40640586	MNXLGICXEDNGTC-PWRODBHTSA-N	479.514	2.992	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2ncc(-c3ccc(C#N)cc3)cc2C1=O	95729913	FHOVSKLEAOEHJO-HHJKRLRDSA-N	486.576	2.762	30	1	JFEF	
N#Cc1c(N)nc(SCc2csc(N3CCOCC3)n2)nc1-c1ccc2c(c1)OCO2	169312324	YECDAMHUKHGDJA-UHFFFAOYSA-N	454.537	2.912	30	1	JFEF	
C/C1=C\[C@H](C)CC[C@@H](C)OC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CC1=O	205746728	MOZMIKLMMWHPFK-OTRHEVASSA-N	454.567	2.972	30	1	JFEF	
C=C(CN(C)C)c1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2[nH]1	587189947	FGXVQKGLWLAYPP-UHFFFAOYSA-N	466.567	2.736	30	1	JFEF	
CSC[C@H](NC(=O)c1cc(Cl)ccc1Cl)C(=O)N[C@@H](CC(C)C)B1OCCNCCO1	1857545588	GNNMNVFGCQSIQV-ROUUACIJSA-N	490.262	2.650	30	1	JFEF	
O=C(NO)c1cc(I)c(-n2cccc2)c(I)c1O	1857636299	NMKJNTQSBJNSII-UHFFFAOYSA-N	470.004	2.511	30	1	JFEF	
COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C(=CNCCc3ccncc3)C(=O)C[C@@H]1C)C2=O	2356600702	VLYHYHHXRPLIAY-RZFZLAGVSA-N	470.909	2.960	30	1	JFEF	
C[C@H]1[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@@H](C)C(=O)[C@@](C)(O)CC=C[C@H]3[C@H]2O[C@@]12C	2356661532	FMJRYCBPDIIEAZ-YGNIBBONSA-N	481.589	2.745	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CCO)COC(=O)C(C)=CC)CC(C)=CCC[C@]1(C)O[C@@H]21	2356747004	ITJHEHQUYAORDR-GBHCNSOCSA-N	460.523	2.712	30	1	JFEF	
C[C@H](Cc1ccc(Oc2ccc(C#N)cn2)cc1)NC[C@H](O)COc1cccc2[nH]c(=O)[nH]c12	40752984	DPBRGYBZDCHVFF-APWZRJJASA-N	459.506	2.876	30	1	JFEF	
CCCN1CCN(c2nc3ccc(/N=C/N(C)C)cc3nc2N2CCN(CCC)CC2)CC1	53257417	PYQRPNZZTJLWTE-LHLOQNFPSA-N	452.651	2.915	30	1	JFEF	
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@@H](OC(C)=O)[C@@]1(C)CC[C@H](O1)[C@](C)(O)CC[C@@H]2OC(C)=O	238762188	XEMHTBDOSSDMLI-MQCWUUAOSA-N	452.544	2.991	30	1	JFEF	
C=C1[C@@H](O)[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)OCCN4CCN(C)CC4)[C@@H]2CC[C@]1(O)C3	299851723	JBKILANFIBTXNQ-WVXTVPHESA-N	460.659	2.832	30	1	JFEF	
COc1ccc(Cl)cc1C#Cc1ccc2[nH]cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2c1Cl	587903071	VXIYKNOJEULSNO-OUWXYEHJSA-N	464.301	2.701	30	1	JFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N5C[C@@H](O)C[C@@H]5C(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356545851	QHCQNAGGXZTXNU-FWSACKGFSA-N	498.620	2.733	30	1	JFEF	
O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@H]2[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@H](CO)N12	95797044	FRCJHAJPTLPMOO-NSVAZKTRSA-N	486.593	2.587	30	1	JFEF	
CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@@]3(C)C(=O)O[C@H]4/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C	140601847	GBZASDFVUGDNRC-RAMLOQMGSA-N	490.549	2.947	30	1	JFEF	
C/C=C(/C)C(=O)O[C@@H]1C(=O)C=C(C)[C@H]2[C@@H]3OC(=O)[C@@](O)(COC(=O)/C(C)=C/C)[C@@H]3CC[C@]12C	238787388	SOZAZZBFZWENCE-CNAHCUKOSA-N	460.523	2.592	30	1	JFEF	
CC[C@H](C)[C@H](NC(=O)[C@@H](O)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1	299832672	QNXJRXZVVAKZOO-NBHSMZAVSA-N	450.326	2.536	30	1	JFEF	
Cc1cccc2c1[C@](CCC#N)(c1nc(N)nc(N)n1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2	963862924	KDMRVBVLVVETLX-IQMFZBJNSA-N	467.530	2.528	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H](C)[C@@H]2[C@H](O)C[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C=O)C1	2356439354	OABPKWQYMBTGLP-HKIRUMHNSA-N	484.589	2.530	30	1	JFEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]6(C)C[C@H](O)C[C@]57[C@H]2[C@H](OC(C)=O)[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@H]3[C@H]7N4C6	2356470250	ULBJMFAWRDNRAM-YYZDVXFRSA-N	455.595	2.932	30	1	JFEF	
N#Cc1ccc(S(=O)(=O)NCC2CCN(C(=O)C(=O)c3cc4ccccc4o3)CC2)cc1	199718865	BHLHTZRAGZUKFW-UHFFFAOYSA-N	451.504	2.704	30	3	JFEF	
N/C(=N\O)c1cccc(CN2C(=O)N3[C@@H](Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1	13782676	HWJHKDYAWSNYKY-CXPMRBLKSA-N	456.546	2.984	30	1	JFEF	
COc1ccc(S(=O)(=O)[C@@H](CCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC	29400964	KRFIIEPIJNLUBA-SFHVURJKSA-N	476.551	2.501	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95733737	FGDWBZCHFJENJN-STWLZBDKSA-N	492.620	2.947	30	1	JFEF	
COc1cc([C@H]2C3=C(CCCC3=O)OC(=N)[C@@H]2C#N)cc(OC)c1OC(=O)N1CCOCC1	169688899	WNGLGOHPUOBWDP-AUUYWEPGSA-N	455.467	2.773	30	1	JFEF	
C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cc(C#N)cc(C#N)c1	209657945	PULMFPVQWXKFHS-NSHDSACASA-N	482.895	2.782	30	1	JFEF	
C=CCn1c(=Cc2ccccc2OC)c(O)nc(=Cc2ccc(F)c(Br)c2)c1=O	299857668	OOHCPYZOBMDEPY-UHFFFAOYSA-N	457.299	2.703	30	1	JFEF	
C#CCN1C(=O)[C@H](C(=O)OCC)[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cccnc21	587585353	COIOXWNYWAIUGH-GNMOFYLKSA-N	484.464	2.803	30	1	JFEF	
CCc1cc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc(N)c4C#N)CC3)n2)ccn1	1772631115	DCCVOYXJENYWAN-UHFFFAOYSA-N	457.586	2.841	30	1	JFEF	
C=C1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@H](O)[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)[C@H]1O	2356455386	QVAMWKCTDITKHT-DVKCRILBSA-N	460.611	2.546	30	1	JFEF	
COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3/C(=N/OC[C@H]3COCCO3)N2)n1	116437619	GMLHGWKKTXOMCZ-OXQOHEQNSA-N	494.527	2.558	30	1	JFEF	
COC1=CC[C@H]([C@H]2Oc3cc(OC)cc(O)c3[C@]3(Oc4cc(OC)cc5c4C(=O)[C@H]3C5)C2=O)CC1=O	587456127	RXLVCXBQBLMSMK-VLVFAKMSSA-N	492.480	2.892	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1	587897316	XDFSUWDNWXBRLF-FQEVSTJZSA-N	495.384	2.942	30	1	JFEF	
CNC[C@@H]1C=CN(C(=N)NC2CCCCC2)C[C@]12[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356369007	ONWZPAMDBWFJDL-MUMDNNPVSA-N	484.641	2.646	30	1	JFEF	
C=C1CO[C@@]2(O)[C@H]3O[C@@]34[C@@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@H](C)CC)CC[C@@H](C)[C@@]4(C)C[C@H]12	2356638635	MMGJJGNQFININV-DRVIVTKDSA-N	466.615	2.953	30	1	JFEF	
N#Cc1ncc2nc1OC/C=C\COc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2	28826306	XNQBWMLCKVAVBB-ARJAWSKDSA-N	480.525	2.811	30	1	JFEF	
C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3C[C@H](O)[C@@]21C	73371237	UZLXIIADBIXQHY-JNUSPZCGSA-N	486.605	2.563	30	1	JFEF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95701756	SVHDJHXOVPVBNZ-ZMPRRUGASA-N	495.580	2.832	30	1	JFEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O[C@H]3CCCCO3)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	194972527	MDRKSKKGMJPGLW-XTTPAUDPSA-N	450.528	2.676	30	1	JFEF	
C=CC[C@@H](C)[C@]1(C)c2ccccc2C[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)N1C(C)=O	961950044	KRSKAEPIOLXGIT-VVZWYNPZSA-N	463.578	2.806	30	1	JFEF	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](C3=C[C@H](O)OC3=O)C[C@@H]3O[C@@]321	2356610058	UFLBAMXRHVHVFS-MOJVBXMPSA-N	454.519	2.934	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95701831	BOOFTXQBSTYLBJ-QZTZHPFYSA-N	479.552	2.709	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccc(F)cc1)O2	95708341	UMRAQKUNEBUMBT-IMWIBFENSA-N	469.557	2.571	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccncc3)cnc2O[C@@H]1CN(C)Cc1ccncc1	95796267	GSEVYHBBKMSBQK-IPVFLDMMSA-N	485.588	2.624	30	1	JFEF	
C[C@@H]([C@H]1C[C@]2(C)O[C@]2(C)[C@H](O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@@H]3CC(=O)[C@@]21C	255273411	VONSLYSEUXFYLE-DPCIBDDGSA-N	486.605	2.563	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H](O)C(C)=CCCC(C)=CCC[C@](O)(COC(C)=O)[C@@H](OC(C)=O)C[C@H]12	299810810	KOXLNTVHCAHJPE-NBTNLBJRSA-N	450.528	2.528	30	1	JFEF	
CC[C@](C)(O)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@]4(O)[C@H](C)[C@H](C)OC(=O)[C@@H]4[C@@H]3C2=CO1	2356694657	AHSSGPXZWGCGLY-JMYLZGQTSA-N	450.915	2.869	30	1	JFEF	
C=CC(C)(C)c1[nH]c2ccc(C[C@@H](OC(C)=O)C(C)(C)O)cc2c1C=C1NC(=O)[C@@H](C)NC1=O	2356805151	VESAPIJMLQTAHA-SPLOXXLWSA-N	467.566	2.852	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95701632	RJABHPJHMCUOMX-YCRNBWNJSA-N	476.639	2.721	30	1	JFEF	
O=C(O)c1ccc2occ(/C=N/Nc3nc(N4CCOCC4)c4ccsc4n3)c(=O)c2c1	299869372	UOHWQHOZKOEFII-LSHDLFTRSA-N	451.464	2.779	30	1	JFEF	
C=C1N[C@H]([C@H](C)CC)C(=O)NCCc2ccc(OC)c(c2)C[C@H](NC)C(=O)N[C@@H]1[C@@H](C)CC	2356652067	NSGRWGMQFRTZTK-SHAYLMCUSA-N	458.647	2.547	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@H]1CN(C)Cc1ccncc1	95699898	FZYGVVWLLPUFTP-WOVHNISZSA-N	485.588	2.624	30	1	JFEF	
C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](OC(C)=O)C3=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]12	504557594	ANOWPNYPPUNRPF-WFHHGKRKSA-N	472.534	2.878	30	1	JFEF	biogenic
CS(=O)(=O)[C@H]1CC[C@H](NC(=O)c2cnc(-n3ccc4cc(C#N)cnc43)cc2NC2CC2)CC1	1772569754	GOSOQUZTNBESOR-WGSAOQKQSA-N	478.578	2.952	30	1	JFEF	
C=C[C@]1(C)CC[C@]23OC[C@@H]4C[C@H](OC(C)=O)[C@](C)(COC(=O)C(C)C)C(=C42)C(=O)C(O)=C3[C@H]1O	2356545434	SMMDNXPJHYVVLM-AITAAPCTSA-N	474.550	2.951	30	1	JFEF	
C=C1CC[C@H](O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(=O)CCC)[C@@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1	2356782177	CZVDOSTXFXGDEB-QYTLEKTISA-N	476.566	2.774	30	1	JFEF	
Cc1c(O)ccc2c(O)c(C3=C(c4c(O)c5ccc(O)c(C)c5oc4=O)C(=O)C=CC3=O)c(=O)oc12	66251189	SDGVFMJGAULPDK-UHFFFAOYSA-N	488.404	2.957	30	1	JFEF	
COC(=O)c1ccc2c(c1)NC(=O)[C@@H]2/C(=N/C1CCC(NC(=O)CN(C)C)CC1)c1ccccc1	169721342	OOHZSDVHWASIRL-UWWNBTPTSA-N	476.577	2.987	30	1	JFEF	
N#Cc1ccc(S(=O)(=O)NCC(=O)NCc2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)cc1	586940629	YTRMYPIDBDFFGI-UHFFFAOYSA-N	471.848	2.701	30	1	JFEF	
N#CCCN(CCc1ccccc1)CC(=O)N(CCc1ccc(S(N)(=O)=O)cc1)Cc1ccco1	1911585776	QJCJESHARPLDPI-UHFFFAOYSA-N	494.617	2.957	30	1	JFEF	
C=C1[C@H]2CC[C@]3(C)[C@H](C4=CCO[C@@H]4O)OC(=O)C[C@@]13O[C@@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@@]21C	2356409945	XMAZMYGVVZXATK-JIOARQSGSA-N	488.577	2.872	30	1	JFEF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]1CO[C@@H](C(=O)OC)[C@H](CC(=O)OC)C(=O)OC	2356549305	YCEDLUKLAQSNAA-DXDSQGEMSA-N	454.560	2.668	30	1	JFEF	
C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@H]1[C@@H]2C	2356585319	LYWMAFSRXYNSJO-MIBJVSKGSA-N	460.611	2.546	30	1	JFEF	
CN(CC1=C[C@H]2C(=O)C(C(=O)NCc3ccc(Cl)cc3)=CN(C)[C@H]2S1)C[C@@H](O)c1ccccn1	52635185	RYPZLBIMEOFHTL-SWHJIRTISA-N	499.036	2.988	30	1	JFEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)c2cccc(N(C)C)c2)CC[C@@]3(O)[C@H]1C5	95555005	XHAMWGGTNUZLED-RDGDOILBSA-N	475.589	2.597	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95703258	MFCYQBDDFOMPEZ-IUKKYPGJSA-N	485.606	2.862	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C	95708623	IBWQKZVMTHJIOS-QTEQDKRBSA-N	493.670	2.904	30	1	JFEF	
C[C@@H]1CN(c2nnc(C(F)(F)F)o2)CCN1c1ncc(OCc2ccc(C#N)cc2C#N)cn1	299841020	XLBVREOEQLOFGF-CYBMUJFWSA-N	470.415	2.916	30	1	JFEF	
C[C@H](F)CCNc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772628639	WVPPXMISHWHDSQ-SCLBCKFNSA-N	457.485	2.686	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO	95795804	JGTLMEADFNMJTR-QQNWGBJXSA-N	486.593	2.755	30	1	JFEF	
CCOC(=O)[C@H](CS)NC(=O)[C@H]1CCCN1C(=O)[C@@H](C)c1cccc(C(=O)c2ccccc2)c1	103286150	KKPKCTYGTNFWAF-BULFRSBZSA-N	482.602	2.990	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3CC4(CNC4)C3)c(Cl)c2)c1C#Cc1ccc(N)nc1	167454511	YRFYXLFHAULOPW-UHFFFAOYSA-N	458.953	2.782	30	1	JFEF	
CC1=CC2=C([C@H]3N[C@H](C)Cc4ccc(F)c(Br)c43)C(=O)[C@](C)(O)[C@@H](O)C2=CO1	587838476	NKDKGBXKSLWBOJ-CLKRTJEGSA-N	450.304	2.973	30	1	JFEF	
C=C1[C@H](OC(=O)C=Cc2ccccc2)CC[C@]2(C)[C@H](O)[C@H](O)C3=C(C)C(=O)C[C@@](O)([C@@H](O)[C@@H]12)C3(C)C	2356489132	LMHMWINKBZRNRU-QXMINEKMSA-N	496.600	2.727	30	1	JFEF	
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)Cc1ccc(Cl)cc1Cl	61905048	SRAZIXQPINSJLB-FQEVSTJZSA-N	466.346	2.904	30	3	JFEF	
COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)cc1	26731365	IRBWGGQXMBAYQL-YADHBBJMSA-N	495.642	2.646	30	1	JFEF	
COc1ccc(/C=N/n2c(C)nc3c(cnn3S(=O)(=O)c3ccc(Cl)cc3)c2=O)cc1OC	73168813	XDKVXHXPMYNREO-FOKLQQMPSA-N	487.925	2.691	30	1	JFEF	
COc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2CN)cc1	84690664	SWMZSFDNNKGMOZ-ZZOIYXRJSA-N	495.511	2.545	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2ncc(C#Cc3ccccn3)cc2C1=O	95703398	QOTUJOKKRIHCTO-YZIHRLCOSA-N	485.588	2.624	30	1	JFEF	
C[C@H]1CCC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C/C[C@](C)(O)C1=O	101665228	FMJRYCBPDIIEAZ-YXBYTUFWSA-N	481.589	2.745	30	1	JFEF	
C/N=C(\[C@@H](C=N)NC(=O)c1nc(-c2c(F)cccc2F)sc1N)N1CC[C@@H](N)CC(F)(F)C1	261165873	RXWWMTWJZMLSIP-GZVUMDPWSA-N	485.511	2.505	30	1	JFEF	
CC(=O)N1CCN(c2c(/C=N/Nc3nc4ccccc4nc3O)c(C)nn2-c2ccccc2)CC1	299827530	GFECJSAJCVJBKE-WGOQTCKBSA-N	470.537	2.944	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(S(=O)(=O)N2CCOCC2)cc1	587896579	LOWYOCWHYNRONH-UHFFFAOYSA-N	467.374	2.725	30	1	JFEF	
CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356507532	WVMINIQLCDVTLH-DFHCLFCISA-N	488.621	2.548	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@H]2CO[C@]3(O)C[C@H]4[C@@H](C[C@@H]5O[C@@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@]2(O)[C@]43C)C1	2356517423	JHGQZOZYOJZSAH-VGXAJFRUSA-N	484.589	2.833	30	1	JFEF	
N#C[C@@H](/C(=N/NC(=N)N)C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	5810127	GKOLUDYOAONKID-RBCCMBMHSA-N	493.465	2.711	30	1	JFEF	
C#CCN(Cc1ccc2ncnc(S)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1	28105825	SVOPWQHENMPODP-HXUWFJFHSA-N	478.530	2.606	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C	95709519	WRJDHBFDXBLPSV-BSRJHKFKSA-N	460.571	2.556	30	1	JFEF	
COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3/C(=N/OCCCO)N2)n1	116437951	ZPNUCOCBFHMOMV-GOSISDBHSA-N	452.490	2.525	30	1	JFEF	
C=C[C@@]1(C)CC[C@@H]2[C@](C)(CC[C@@H]3C(C)(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@]23C)O1	255220054	IQPDQUKPQATWOQ-BNHKDCJOSA-N	468.631	2.538	30	1	JFEF	
CN(C)S(=O)(=O)c1cc(C(=O)O)ccc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587896202	MJQVZSPJFISROH-UHFFFAOYSA-N	469.346	2.652	30	1	JFEF	
CCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@@]1(C)CNC1CC1	653767407	IPKITCKSNCRWAG-BMCKLFHOSA-N	472.517	2.763	30	1	JFEF	
N#CC1(NC(=O)[C@@H]2Cc3ccc(c(Cl)c3)OCC#CCOc3c(F)cc(F)cc3C(=O)N2)CC1	1772620220	IKABXDWDKIDDMZ-IBGZPJMESA-N	485.874	2.906	30	1	JFEF	
C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)[C@H](O)[C@@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@@H]2C	2356586102	LLALJIDXOPBDFG-QHHNKNEQSA-N	462.627	2.770	30	1	JFEF	
CC(C)C[C@@H](C(=O)N[C@@H]1CCCCNCCCCCNC1=O)[C@@H](S)CC(=O)OC(C)C	11688043	ZZWGEEDJAFTZMP-AQNXPRMDSA-N	457.681	2.834	30	1	JFEF	
CC1(C)C/C(=N\NC(=N)N)c2cc(NS(=O)(=O)c3c(Cl)nc4sccn34)ccc21	45299177	ISGDPEUKCJJRFI-WSDLNYQXSA-N	451.965	2.718	30	1	JFEF	
COc1ccc(CNC(=O)c2c(OC)cc(O)c3c2OC2=CC(O)=C(C(C)=O)C(=O)[C@]23C)cc1	70667229	FXBSVPOEGVWYQL-RUZDIDTESA-N	465.458	2.857	30	1	JFEF	
CCCCO[C@@H]1C[C@H](C(=O)NCCC#N)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198972	VTVXEOKEYDNYFH-FTXPIHLZSA-N	459.543	2.542	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)C(=O)C1CC1	95701830	BOOFTXQBSTYLBJ-XFAGBWLFSA-N	479.552	2.709	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCC4)cc3)[C@H]2C1	95798069	CXSCECFDZAAHBJ-NOTUOJBMSA-N	472.541	2.768	30	1	JFEF	
CC(C)[C@H]1C(O)=C(C(=O)/C=C/C=C/C=C/C=C\C=C\[C@H]2O[C@H]3C[C@@H](C)O[C@@H]3[C@H]2O)C(=O)N1C	257553730	UIINQEVAMDOHAP-SIRWZTLZSA-N	455.551	2.951	30	1	JFEF	endogenous,in-man
CN(Cc1nc2cccc(I)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929700	YVKQENWXJNOVMP-UHFFFAOYSA-N	452.277	2.860	30	1	JFEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc2n(c1Br)[C@H](O)CNC2=O	587890507	KFYULZDOPNJCRS-MRXNPFEDSA-N	471.138	2.502	30	1	JFEF	
Cn1cnc2c(-c3ccc(OCCC4CCN(C(=O)CO)CC4)c(C(F)(F)F)c3)nc(C#N)nc21	1772628300	ZYHKTSBONLNQNK-UHFFFAOYSA-N	488.470	2.921	30	1	JFEF	
CC1=C[C@H](CNS(=O)(=O)c2ccc(C#N)cc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C	2356302158	NFMLSKNMPXPGEL-QZNHQXDQSA-N	460.644	2.759	30	1	JFEF	
CC(C)[C@@H]1C(=O)C(C(=O)C=CC=CC=CC=CC=C[C@H]2O[C@H]3C[C@@H](C)O[C@H]3[C@H]2O)=C(O)N1C	2356321006	GHUJEWRHDMLFCN-BSMFDTFASA-N	455.551	2.951	30	1	JFEF	
CC1=CCC(=O)O[C@]23C(=O)N[C@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@]2(C)O[C@@H]2[C@@H]3[C@@H]2O[C@@H]2C[C@@H](C)C1=O	2356875006	ZYDFGQLETLUQKA-QXGZGQAYSA-N	479.573	2.762	30	1	JFEF	
C=CCC[C@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@H]1CC(C)C	82236812	IPKMBAKKGMSZTN-FGZHOGPDSA-N	491.032	2.932	30	1	JFEF	
CS(=O)(=O)c1cc(-c2ccc(C[C@@H](C#N)NC(=O)C34CCC(CC3)CN4)c(F)c2)ccc1C#N	169710000	WTFPMTZBRYAXAT-MHVXWQKQSA-N	480.565	2.851	30	1	JFEF	
CC(C)CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2[C@H](C)O[C@H](O[C@@H]3C[C@H](O)CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@@H]3CC=O)[C@@H](O)[C@H]2N(C)C)C[C@]1(C)O	238809563	WGZFIZAIWOCVAD-PVDJHFPOSA-N	755.943	2.818	30	1	JFEF	
C[C@H](O)[C@H](C)C(=O)[C@@H]1C(=O)O[C@@]2(C)C(=O)C(Cl)=C3C=C(/C=C/[C@@H](C)[C@@H](C)O)OC=C3[C@H]12	685935929	MEPQPODJTXSHEP-UGBJWEMKSA-N	450.915	2.567	30	1	JFEF	biogenic,in-vitro
COC(=O)c1c(NC(=O)[C@@H]2S/C(=N/C3CCCCC3)C(C(N)=O)=C2N)sc2c1CCCC2	104089224	BSBMHYJURPIVPA-SZTNPAGBSA-N	476.624	2.897	30	3	JFEF	
O=C(O)CCCC#Cc1ccc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2Cc2ccccc2)C(=O)O)cc1	27847855	RBSGWXBUZBWJCV-GOTSBHOMSA-N	476.529	2.596	30	1	JFEF	
C[C@H]1[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)CC[C@@H](C)C(=O)[C@@](C)(O)C/C=C/[C@H]3[C@@H]2O[C@]12C	40430706	FMJRYCBPDIIEAZ-FQNXRRKNSA-N	481.589	2.745	30	1	JFEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccc3c(ccc4ccccc43)n2)c1=O	96284193	NTHBVPQZWBGHQV-HXUWFJFHSA-N	453.546	2.711	30	1	JFEF	
COC[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1	98084453	FPDVGQSEODEEEQ-LEWJYISDSA-N	470.591	2.839	30	1	JFEF	
Cn1ncc(-c2ccc(C(=O)N(c3ncccc3Cl)[C@@H]3CCCNC3)cc2)c1C(=O)NO	1772628643	XLDXNXWIRIGEDI-MRXNPFEDSA-N	454.918	2.653	30	1	JFEF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4O[C@@H]4C(C)(C)[C@H](O)CC[C@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)C=Cc1ccccc1	2356402884	UDXSXHYSRRZEGW-SEJXKERRSA-N	498.616	2.903	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2	95715296	MUPJZISYOSPTRD-SGIRGMQISA-N	498.668	2.644	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CCN(C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	28355753	UJCQVXJYOKSWGB-MBSDFSHPSA-N	483.590	2.969	30	1	JFEF	
C[C@@H](C(=O)N1CCN(C[C@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCCCC#N)nn2)O1	40936713	IFRWYBQCCBEECX-BWIKSPBFSA-N	496.656	2.781	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95701667	SORAKSLUMICNPC-SFYKDHMMSA-N	476.639	2.721	30	1	JFEF	
CCCC[C@@H]1C(=O)N(C)CC[C@@H]2CC[C@H](OC)[C@H](COc3c(C#N)cccc3C(=O)N1C)O2	169303610	LLGYQGREBCPMJF-FKVLARQCSA-N	457.571	2.993	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2	95708312	GLHHVANOTADRJB-MSYCTHLASA-N	464.566	2.621	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95710434	GXYYJMXVRBAAHD-AXHZCLLHSA-N	496.583	2.890	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95725915	KJONWMNTULJFHP-KNKQGSTJSA-N	479.643	2.657	30	1	JFEF	
COc1cc(O)c2c(c1C(=O)NCc1ccc(Cl)cc1)OC1=CC(=O)[C@@H](C(C)=O)C(=O)[C@]12C	169723307	WQKCWAQHIAXILN-HOYKHHGWSA-N	469.877	2.875	30	1	JFEF	
CC1(C)CC[C@@H](O)[C@]2(CO)[C@@]3(CCC4=CC(=O)OC4)OC=C[C@@]12[C@H]1C[C@@]3(C)C#CCCC(=O)O1	2356351975	JNVSFOMZCKLWNW-JCKQNYJESA-N	470.562	2.798	30	1	JFEF	
C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1F	26830346	LLSQHSIOGZSVFW-FQEVSTJZSA-N	496.495	2.611	30	1	JFEF	
CS(=O)(=O)/N=C(\O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@H](O)COc1ccccc1	33955268	UQZVCDCIMBLVNR-LRGCSWIWSA-N	465.568	2.581	30	1	JFEF	
COc1cccc2cc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=N\N3CC(=O)NC3=O)CC(C)C)oc12	64245802	USRWJWNFTJNLBV-QFZZWMLTSA-N	499.568	2.654	30	1	JFEF	
O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCCc3ccccc3)nc(C#Cc3ccccc3)nc21	84687371	FYDDTVMINURRAI-IRYUZJHDSA-N	451.530	2.793	30	1	JFEF	
CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CN1CCO	96909112	CZNRWTXPKFAZAT-SUBMGMGCSA-N	475.969	2.938	30	1	JFEF	
C(/C=C/c1ccc(-c2cn3cc(/C=C/C=NNC4=NCCCN4)ccc3n2)cc1)=NNC1=NCCCN1	253806788	PNAOGXRKKNMJNZ-MBMFJXJJSA-N	494.607	2.877	30	1	JFEF	
O=C(NO)c1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NS(=O)(=O)c2ccccc2)cc1	473115338	SCAHZSSVALLFMJ-QFIPXVFZSA-N	478.530	2.815	30	1	JFEF	
O=C(c1ccc2nc(CCCCCC#CCO[C@@H]3CCCCO3)[nH]c2c1)N1CCN(CCO)CC1	586911448	YTLXBJBPYJHVTE-SANMLTNESA-N	482.625	2.963	30	1	JFEF	
CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4cccc(C#N)c4[nH]3)cccc12	586934351	GITKWNVEQDOIFA-SFHVURJKSA-N	462.535	2.549	30	1	JFEF	
N#Cc1cccn1CC[C@@H](NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCC1	1772576065	JGSXKRUQEPTVHI-QGZVFWFLSA-N	470.382	2.608	30	1	JFEF	
CC=CC=CC(=O)[C@]12C(=O)C(C)=C(O)[C@](C)(O)[C@H]1[C@H]1C(=C(O)C=CC=CC)C(=O)[C@@]2(C)C(=O)[C@@]1(C)O	2356597809	VNCFIIWODJHVEC-CCCPLFPKSA-N	496.556	2.939	30	1	JFEF	
Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)cc(F)c2o1	43066969	LUWXTMWEISTTHN-IBGZPJMESA-N	454.506	2.722	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@@]4(C)[C@@]3(F)[C@H](O)C[C@]12C	253916272	WJOHZNCJWYWUJD-ZTYSFIRRSA-N	494.531	2.938	30	1	JFEF	
CCn1c(N=CN(C)C)c([C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)c(O)nc1=O	587759948	MZIUFPZMIFSZSZ-QFYYESIMSA-N	452.328	2.715	30	1	JFEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)O)CC2)s1	587919498	PLEDJGFQAIHKFN-UHFFFAOYSA-N	496.994	2.508	30	1	JFEF	
CC(=CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)[C@H](O)[C@]4(C)[C@H]3CC[C@]12C	2356575548	RQKPNNORGBQNHF-VLGWORTGSA-N	462.627	2.659	30	1	JFEF	
CC(C)[C@H](NC(=O)[C@@H](Cc1ccccc1)[C@@H](C)S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	13861185	LCNWKJSQAZGQOZ-SEPFQZFQSA-N	472.607	2.822	30	1	JFEF	
CCNCCCCNCCCCNC/C=C(/CS)CNCCCCNCCCCNCC	34325344	RBJZFZUNVBJUFG-DHRITJCHSA-N	472.832	2.541	30	1	JFEF	
CCCCOc1ccc2c(c1)/C(=N/N1CC(=O)N(CCCCN3CCN(C)CC3)C1=O)CCO2	40901247	PGTQCTFVHYAZLD-XTCLZLMSSA-N	471.602	2.644	30	1	JFEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(N4CCCCC4)cc3)CC(=O)NC1=O)C2	96173672	LVOZHVMQPDGZKU-HHHXNRCGSA-N	457.530	2.726	30	1	JFEF	
C[C@@H]1CN(CC(=O)N2C[C@@](C)(c3ccccc3)c3ccc(C#N)cc32)[C@@H](Cn2cccn2)CN1	219006467	QVLZUJSECVNNFP-LXHIVTORSA-N	454.578	2.770	30	1	JFEF	
COc1cc(CCNc2nc(C#Cc3ccccc3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@@H]3C[C@@H]32)ccc1O	1857610364	VNPDINLPSRFSFN-OMUDAWCKSA-N	497.555	2.508	30	1	JFEF	
C=C1C[C@H](O)[C@H](O)C(C)=CC[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@@H](OC(C)=O)[C@H]12	2356490765	VFJIIFXMPRKDFM-XOEXTVOSSA-N	492.565	2.870	30	1	JFEF	
CC1(C)O[C@](O)(C[C@]23C[C@]45C[C@]4(C[C@@H]2O3)[C@H](c2ccoc2)OC5=O)C[C@@H]1[C@]1(C)C=CC(=O)O1	2356590705	YQAXJVKANJHQPH-YCIPVIBOSA-N	456.491	2.951	30	1	JFEF	
CNC(=N)N[C@@H]1C=CCC[C@]12C#CC[C@H](Cc1ccc(O)c(OC)c1)[C@@H](OC(C)=O)C[C@H](O)CC2	2356767601	CXPICPWOJVOJGA-QWQFXKHESA-N	483.609	2.878	30	1	JFEF	
C[C@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)Cc1ccc(Cl)cc1Cl	61905047	SRAZIXQPINSJLB-HXUWFJFHSA-N	466.346	2.904	30	3	JFEF	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(S(C)(=O)=O)O1	13760516	ICIBPQZRYJPCHA-RUDDIRKCSA-N	454.560	2.860	30	1	JFEF	
C=C1[C@@H](O)C[C@H](OC(C)=O)[C@]2(C)[C@@H]1C[C@@H]1C[C@H](O)C(C)=C([C@@H](OC(C)=O)[C@@H]2OC(C)=O)C1(C)C	26402394	QOBXWLOLBBKDAU-ONRBSIPWSA-N	478.582	2.852	30	1	JFEF	
CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(C#N)cccc3C[C@H]21	28949869	BEZVKARNLOFCGJ-DNRQZRRGSA-N	459.550	2.850	30	1	JFEF	
CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)Nc4cccc(C#N)c4)cc3C(=O)N2C)O1	95599738	BQZRSGGPVRIICF-KAGYGMCKSA-N	477.521	2.719	30	1	JFEF	
NS(=O)(=O)c1c(Cl)nc2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn12	587895527	GFLNJRJKPOASIM-UHFFFAOYSA-N	471.753	2.652	30	1	JFEF	
N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1	1772577680	JWJGHZNCLUUCBK-UHFFFAOYSA-N	453.499	2.748	30	1	JFEF	
CC=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](OC(=O)c3c(C)cc(OC(C)=O)cc3OC(C)=O)[C@H]2CO1	2356844633	NXLMHOLOJDQHPH-QXWFJRNPSA-N	470.474	2.738	30	1	JFEF	
CCN(CC)S(=O)(=O)c1cccc(-c2nnc(S)n2/N=C\c2ccc(C(=O)OC)cc2)c1	4489051	YVOXJUJCHARNBE-HMAPJEAMSA-N	473.580	2.933	30	1	JFEF	
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cc(Cl)cc(Cl)c1O	26376161	SBAIIMSDOQZSFY-SECBINFHSA-N	464.283	2.692	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95703102	NEMQSWXUYXTHDP-DRSNIGMVSA-N	450.539	2.709	30	1	JFEF	
O=C(c1ccncc1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccn4)cc3)[C@@H]2C1	95874066	AYDDHWHJBISHKO-GMQQYTKMSA-N	452.558	2.941	30	1	JFEF	
COC1CCN(Cc2ccc(C#Cc3ccc4c(c3)CC[C@@H]4N[C@H](C(=O)NO)[C@@H](C)O)cc2)CC1	1772653949	LAFKGIXTMXJSOO-VHEIIQRDSA-N	477.605	2.529	30	1	JFEF	
COc1cncc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2	1911571147	RUEZREGDWRWUOE-YRSVCGQHSA-N	457.530	2.773	30	1	JFEF	
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3cncnc3)cc2)C(=O)O)CCCC1	3820928	KTUCUQYEWVGDDQ-PMACEKPBSA-N	470.595	2.639	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@@H]1[C@H](C)CC	82165265	BSPWDGKVOQRRBJ-UCFCWBNQSA-N	484.641	2.896	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C	95709529	WRJDHBFDXBLPSV-PNCHPQGNSA-N	460.571	2.556	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@@H]1CN(C)Cc1cccnc1	95728546	RGECYGPGWWJCEO-ISJBWFOZSA-N	485.588	2.624	30	1	JFEF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@@H](C#N)N(C(=O)Cc4ccccn4)[C@@H]3CO)cc2)cc1	95897912	GNBAQVFAMZOWDA-MZKUHISZSA-N	454.530	2.872	30	1	JFEF	
COCCOc1cc2ncnc(NC3=C(SC)C(=O)C(OC)=C(Cl)C3=O)c2cc1OC	101133972	VAIMARJQCKJTNG-UHFFFAOYSA-N	465.915	2.899	30	1	JFEF	
CC1(CNc2cc(-n3ccc4cc(C#N)cnc43)ncc2C(=O)NC[C@@H](F)C(C)(C)O)COC1	1772599790	JXDGDMWIHFLTKG-LJQANCHMSA-N	466.517	2.579	30	1	JFEF	
C=C1[C@H]2[C@H](O)[C@H](O)[C@](C)(O)[C@H]3CC[C@@](C)(OC(=O)CCC)[C@@H](O3)[C@@H]2[C@@H](C(C)C)C[C@H]1OC(C)=O	2356407566	FBVUBVZLRARJNV-BAZQBLLKSA-N	482.614	2.519	30	1	JFEF	
C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OC)C(=C[C@H](C(C)(C)C)O[C@@H]2C)N(Cc2ccco2)C1=O	203458042	LSUKVFDZETVSAP-OQZIJSJASA-N	456.539	2.644	30	3	JFEF	
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1c1ncc(OCc2ccc(S(C)(=O)=O)cc2C#N)cn1	84742513	PBWNUNVXZZYHOC-MRXNPFEDSA-N	487.582	2.776	30	1	JFEF	
CCOC(=O)c1nn(C(=O)c2cc(Br)c(Br)[nH]2)c(OCC)c1C#N	587875784	JCCKVVCYCIASJK-UHFFFAOYSA-N	460.082	2.872	30	1	JFEF	
CC(=C[C@H](O)[C@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@H](C)O)=CC2=O)CC[C@]1(C)C(C)=CCC[C@@H]1C	2356325329	OFSSRZNLGJTEKA-YHQSKXFOSA-N	462.583	2.778	30	1	JFEF	
CC(=O)O[C@]12[C@H](OC(=O)C=C(C)C)[C@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C	2356387768	HANHFLHKGWUFQU-UDGSDHEISA-N	472.578	2.903	30	1	JFEF	
CC(=O)O[C@@H]1C=C[C@H](C)[C@H](C(C)=CC=C[C@H](C)C[C@@H]2O[C@@H]2[C@H](C)O)OC(=O)C[C@@H](O)CC[C@@]1(C)O	2356443436	MAXXBZKHXTUIQE-JPJPIWMVSA-N	494.625	2.995	30	1	JFEF	
CC[C@H](C)[C@H](NC(C)=C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O)C(=O)OC	2356763388	GOJWCCCYORPUGI-SFVUFGOUSA-N	471.506	2.746	30	1	JFEF	
CC1=CC(=O)[C@]2(O1)C(c1cc3oc(=O)c4cc(O)c(O)cc4c3c(=O)o1)=Cc1cc(O)c(O)cc12	14650570	DMSAIYCKECUGHO-RUZDIDTESA-N	474.377	2.974	30	1	JFEF	biogenic
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95711180	JTZDMLRAOLJWAM-XLNZFTOWSA-N	461.562	2.570	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@H]2C1	95795411	NAUONXSUQMPPJH-SKVJQKLOSA-N	457.574	2.754	30	1	JFEF	
O=C(O)CCN1C(=O)c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2C1=O	587884296	IPCCZWLKXFEPPN-UHFFFAOYSA-N	459.285	2.775	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@H]([C@]3(C)NCCc4c(C)ccnc43)C(=O)[C@@]12C	963066408	HHNUFYVDDPECDJ-ATANMQQVSA-N	462.502	2.675	30	1	JFEF	
C[C@H]1C[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@H]4[C@H](CC[C@]23C)[C@@]2(C)C(=O)C=CC[C@]2(O)[C@@H]2O[C@H]42)OC(=O)[C@@H]1C	119264862	SPZVPSAUINZULS-CQSOUEHFSA-N	488.621	2.546	30	1	JFEF	in-man
CC1(C)O[C@@H](C(=O)Nc2nc3ccccc3s2)[C@H](C(=O)N2CCN(c3ccccc3C#N)CC2)O1	1772604964	PHYXACUBWJPYHE-NHCUHLMSSA-N	491.573	2.975	30	1	JFEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)O)[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@@]21C	2356383808	ZPIRFHWAOIDNJC-OOTSCYBTSA-N	486.609	2.636	30	1	JFEF	
CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2C1=CC(=O)[C@@]2(O)COC(=O)CC(C)C	2356402649	MRPSUOHFAHSYOP-GVAUOCQISA-N	480.554	2.851	30	1	JFEF	
CC[C@H](C)CC(=O)O[C@@H]1OC=C(COC(=O)[C@H](OC(C)=O)C(C)C)[C@@H]2C[C@H](OC(C)=O)[C@]3(CO3)[C@H]12	2356529427	GWGCPLJQSZLBJE-KUGLMWFWSA-N	496.553	2.674	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@]2(O)CC[C@H]3[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)C[C@@H](O)CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356593495	LYTPPHMBCJHGQC-PNDVRHQRSA-N	488.621	2.690	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C1CCOCC1)O2	95725845	KBIHQKVBIKNCPX-MZLICYQSSA-N	485.625	2.584	30	1	JFEF	
CN(C)CCNc1ccc(Nc2nccc(-c3ccc(N4CCC[C@@H]4C(N)=O)c(C#N)c3)n2)cn1	113828476	QOTZPVWTNYTSNI-JOCHJYFZSA-N	471.569	2.581	30	1	JFEF	
C[C@@H]1C/C=C/[C@@H]2[C@H]3O[C@@]3(C)[C@H](C)[C@@H]3[C@@H](Cc4ccccc4)NC(=O)[C@@]32C(=O)C[C@H](O)[C@](C)(O)C1	255276181	WJNMJGWIIFOTSY-SZZNQFQKSA-N	467.606	2.811	30	1	JFEF	
COc1ccc(/C=N/NC(=S)NN=C2C(=O)Nc3ccc(Br)cc32)c(OC)c1	1772619584	RVUIIINUASJJHC-AWQFTUOYSA-N	462.329	2.621	30	1	JFEF	
CCCCCCCC(=O)NC(=N)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O	1857744748	PPSYGIBMYYHSFN-QKNQBKEWSA-N	452.596	2.849	30	1	JFEF	
CCOC(=O)[C@@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1	28570268	NBKGUYRPVXYOPF-RVHYNSKXSA-N	458.580	2.921	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(C#CCC(C)C)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95703451	ZISYKXVWOHPYMS-WOIUINJBSA-N	464.628	2.721	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95709015	ULPCDSVHKGXFGC-MIZPHKNDSA-N	493.670	2.903	30	1	JFEF	
Cc1ccc(-c2noc([C@H](C)N3CCN(C(=O)CC[C@@H]4[C@H](C)NC(=O)[C@@H](C#N)[C@H]4C)CC3)n2)cc1	618014989	HIQQVCVRDQNJKN-PAPPXSOASA-N	478.597	2.941	30	1	JFEF	
N#Cc1cccn1CC[C@H](NS(=O)(=O)c1cc(Cl)c(N)c(Cl)c1)C(=O)N1CCCC1	1772576064	JGSXKRUQEPTVHI-KRWDZBQOSA-N	470.382	2.608	30	1	JFEF	
COc1ccc(OC)c(C=C2Oc3cc(OCC(=O)N4CCC[C@@H]4C(=O)O)ccc3C2=O)c1	2356552409	PCZLXFNXBKGHNN-GOSISDBHSA-N	453.447	2.774	30	1	JFEF	
CC[C@@]12C=C(C)[C@@H]3[C@H](C)[C@H](O[C@@H]4CC[C@@H](O)[C@H](C)O4)C4=CC(=O)C=C(O1)[C@]43NC(=O)C(C)=C2O	2356638070	QPTGEVJZVKQTAR-IQBPMBDQSA-N	471.550	2.742	30	1	JFEF	
CC(=O)O[C@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@]23O[C@@H]13	2356834766	KEPALNVGBPKRJF-QXSBOJCXSA-N	458.551	2.771	30	1	JFEF	
CCCCCCCC(=O)[C@H](O)C(=O)CCc1cc(OC)c(O)c([C@H](CCO)C2=CCNC(N)=C2)c1	2356849175	PTMJOYHFMMJQCG-HRFSGMKKSA-N	488.625	2.989	30	1	JFEF	
C=C1CC[C@H](OC(C)=O)[C@@]2(C)[C@H]1[C@@H](OC(C)=O)[C@@]1(O)[C@H](/C=C(\C)CC[C@H]2OC(C)=O)OC(=O)[C@@H]1C	49877928	BTUXYSHCOAGREH-MCFUQMELSA-N	492.565	2.787	30	1	JFEF	
CNC(=S)N/N=C/c1nc2ccc(I)cc2c(=O)n1-c1ccc(F)cc1	58502011	BJIXEVSFOCSLNZ-ZVBGSRNCSA-N	481.294	2.557	30	1	JFEF	
COc1cccc(C(=O)Cn2cnc3c(C#N)c(N4CCC[C@H](N)C4)n(Cc4ccccc4)c3c2=O)c1	73279750	ZHBHUYVIDPMXDX-NRFANRHFSA-N	496.571	2.937	30	1	JFEF	
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O	95554552	MZIWUVAPRYAGMM-GWNOIRNCSA-N	487.508	2.998	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2O[C@H]1CN(C)C(=O)C1CC1	95727559	ZHXHBDABJMOKHC-RHGYRFJNSA-N	497.617	2.862	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)CCN1CCCCC1)O2	95735264	VKSOWNIUNHUMMN-OTNCWRBYSA-N	498.668	2.788	30	1	JFEF	
CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](C#N)N(C(=O)Cc4ccccn4)[C@H]3CO)cc2)cc1	95897914	GNBAQVFAMZOWDA-GNKBHMEESA-N	454.530	2.872	30	1	JFEF	
CC(C)c1nn(C)c2c1[C@@]1(NCC2)C(=O)C=C(CO)O[C@@H]1CN1CCC(Cc2ccccc2)CC1	962918955	OFHVQXDPOASPPI-LEAFIULHSA-N	478.637	2.683	30	1	JFEF	
CC[C@H](C)CC(=O)O[C@@H]1OC=C(COC(=O)[C@H](OC(C)=O)C(C)C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(CO3)[C@@H]12	2356529426	GWGCPLJQSZLBJE-JBHZMYNQSA-N	496.553	2.674	30	1	JFEF	
C=C([C@H](C[C@H](O)C(C)(C)O)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C(=O)[C@@H]1OC(=O)/C(C)=C\C	40975418	PCVNWLLLIYHKJV-QUVZSFPHSA-N	464.555	2.567	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1cccc(F)c1)O2	95712289	JKTVVIIFMAUUQJ-YZZKKUAISA-N	498.555	2.603	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2	95715294	MUPJZISYOSPTRD-SLSDLSHTSA-N	498.668	2.644	30	1	JFEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2OC(=O)C1CCCCC1)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CCC2=O	169350105	UWGVQHUYRJOXDM-YCUOEASZSA-N	472.578	2.715	30	1	JFEF	
CN(C)c1[nH]c(=N)c2c(=N)[nH]c3c(cc(O)n3C(=O)NC34CC5CC(CC(C5)C3)C4)c2c1C#N	1857584031	ZVHOJNNPSSFNAG-UHFFFAOYSA-N	460.542	2.579	30	1	JFEF	
CO[C@@H]1C[C@H](OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)c2ccccc2)[C@H](C)O1	16952918	UPVTZWFGRUWONI-VKOGCVSHSA-N	451.453	2.676	30	1	JFEF	
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1C[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	27633413	YQRLXMTYNHLULK-VUQJFAEZSA-N	450.528	2.722	30	1	JFEF	
O=C(CNS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)NO	96284911	VONWNPCXOBRHMT-UHFFFAOYSA-N	494.161	2.574	30	1	JFEF	
CCCCCCC[C@@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2ccc(Cl)cc2C1=O	104367335	MUUPMBIZODKNQS-NRFANRHFSA-N	479.021	2.912	30	1	JFEF	
COc1ncc(N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccc(F)cc4)n3)CC2)cn1	205066505	VYGZSMSYSKUZBP-UHFFFAOYSA-N	450.478	2.573	30	1	JFEF	
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4nc(-c5ccc(C#N)cc5)no4)c3)nc2n(CCC)c1=O	28564245	KZPFLNKFNJQZAA-UHFFFAOYSA-N	485.508	2.540	30	1	JFEF	
CC(F)(F)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCOC[C@@H]2C(=O)NO)cc1	29038080	QCELJPBZUJYPIW-DLBZAZTESA-N	458.465	2.837	30	1	JFEF	
O=C1C2=C(C3=NCCc4c[nH]c1c43)C1(C=CN2)C=C(Br)C(O)C(Br)=C1	40874154	RZRKLCBSFPOTIQ-UHFFFAOYSA-N	463.129	2.846	30	1	JFEF	biogenic
CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncccc3C#N)C[C@H]2C1=O	95575064	LWVMTILRDSZVMA-CYFREDJKSA-N	453.531	2.882	30	1	JFEF	in-vitro
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	95714017	LSUFUYVAPQEHPK-RNHFSVANSA-N	483.634	2.744	30	1	JFEF	
CC1(C)[C@H](O)C[C@H](O)[C@]2(C)[C@@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]321	253982895	MGQUMSFBIYXTTE-VRYKSYEZSA-N	460.567	2.977	30	1	JFEF	
CC(=O)OC[C@]12C(=O)C[C@@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@@H]1CC[C@@H](OC(C)=O)[C@@]21CO1	254079924	UWRDCNVTKORVMI-PLOODQLKSA-N	460.479	2.523	30	1	JFEF	
COC(=O)C1=C(N)N(c2cccnc2)C2=C(C(=O)CCC2)[C@@H]1c1cc2cc(OC)ccc2n2nnnc12	299834767	VMPPAIQZJOHRHV-NRFANRHFSA-N	497.515	2.635	30	1	JFEF	
NS(=O)(=O)c1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1	587896500	QHLGANQSYOKPKG-UHFFFAOYSA-N	463.346	2.537	30	1	JFEF	
Cc1ccc([C@H](NC2=C(N=C3C=CC=C(C(=O)N4CC[C@@H](O)C4)C3=O)NSN2)C(C)(C)C)s1	2356704991	PWIHPPLDRSEQFN-KUHUBIRLSA-N	487.651	2.715	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C3(C(=O)NO)CCNCC3)cc2)c2ccccc2n1	40429660	OVRNSWPIJUFVHN-UHFFFAOYSA-N	455.536	2.524	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1ccccn1)O2	95699894	LFAMJYKWWBHGNU-ROKPMTFOSA-N	450.583	2.836	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(-c3ccc(C#N)cc3)ccc2S1(=O)=O	95727556	ZHXHBDABJMOKHC-NXMSCROESA-N	497.617	2.862	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CCN(C)C)cc3)[C@@H]2C1	95877122	OWCQDSOVMCWDRH-OHSXHVKISA-N	481.662	2.522	30	1	JFEF	
C/N=C(/[C@@H](C=N)NC(=O)c1nc(-c2c(F)cccc2F)sc1N)N1CC[C@H](N)CC(F)(F)C1	169699297	RXWWMTWJZMLSIP-PBOCPZDSSA-N	485.511	2.505	30	1	JFEF	
C=CCn1c(Cc2csc(NC(=O)CCN3C(=O)NC(=O)[C@H]4CCCC[C@@H]43)n2)n[nH]c1=S	210200120	DCMGOVOUHYFLJA-KBPBESRZSA-N	475.600	2.613	30	1	JFEF	
CC[C@H](C)C(=O)O[C@@]12[C@H](OC(C)=O)[C@@H](C)[C@@]3(O)[C@@H](C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]43)[C@@H]1C2(C)C	473171731	VLQRBYYAEZBEJX-BNHMCKTESA-N	474.594	2.983	30	1	JFEF	
C=C1C[C@@H](C#N)N(C(=O)[C@@H](N)CC(=O)N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)C1	653848295	JUTVQMDQVZFLGD-ZEQRLZLVSA-N	493.558	2.596	30	1	JFEF	
NC(=NO)c1ccc(C(=O)N[C@H](C(=O)NO)c2ccc(-c3cc(F)c(F)c(F)c3)cc2)cc1	1857618725	FEXKKIHKSBBKQK-IBGZPJMESA-N	458.396	2.842	30	1	JFEF	
C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C(=O)[C@@H](O)C=C[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356311682	LGUWUUGGFZWXPA-DBIAVSPHSA-N	493.600	2.527	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@]2(C)OC(=O)[C@]34CC[C@H]5[C@@H](C[C@H](O)C6=CC=CC(=O)[C@@]65C)[C@]3(O)CC[C@H]42)C1	2356761263	SLWBVOUPUSEZHZ-XKDZYPDKSA-N	482.573	2.944	30	1	JFEF	
COC(=O)[C@]12O[C@]1(CC(CO)=C(C)CCC1=CCNC(N)=C1)C(=O)c1cccc(CC(C)C)c1C2=O	2356834568	KCQZQHQVLDOLON-IZLXSDGUSA-N	494.588	2.754	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2	95708998	IDAFVMWGMKMZNI-CZSZKKDXSA-N	492.620	2.795	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95735326	YPWSXDREONXLFW-TYBLODHISA-N	492.682	2.965	30	1	JFEF	
O=C1CN(S(=O)(=O)Cc2ccccc2)C[C@@H]2[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H](CO)N12	95796988	FRCJHAJPTLPMOO-GTNKKZTPSA-N	486.593	2.587	30	1	JFEF	
Oc1c(I)cc(I)cc1/C=N\CCn1cccn1	96908574	DZRUYXCIZIKPID-NVNXTCNLSA-N	467.048	2.917	30	1	JFEF	
CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1cccc(C(=O)NCc3ccco3)c1)C(=O)N2	146647137	IUAQMQKJCRZURB-UHFFFAOYSA-N	481.534	2.665	30	1	JFEF	
CN(C)CCN1C(=O)Cc2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)ccc21	219303150	NPDKQIXUJNALPW-XUTUTRJZSA-N	489.595	2.635	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)[C@@H]([C@@]3(C)NCCc4c(C)ccnc43)C(=O)[C@@]12C	963066426	HHNUFYVDDPECDJ-YKQNXRHISA-N	462.502	2.675	30	1	JFEF	
CC1=C(C)[C@H]([C@H]2O[C@]3(O)C[C@H]4[C@@H](C[C@@H]5O[C@@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@@](O)([C@H]2C)[C@]43C)OC1=O	2356488433	MFPJMEIBOYFMKC-IUBTYJNNSA-N	484.589	2.832	30	1	JFEF	
CC(=O)O[C@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C=O)[C@@]23O[C@@H]13	2356669510	FRUGXBQKMCOIBP-XDAMQBIBSA-N	456.535	2.979	30	1	JFEF	
C=C1C=C2[C@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@]2(C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@@]12C	2356833578	KHTDLEZHJSFANO-QZCAVTRNSA-N	470.518	2.959	30	1	JFEF	
C=CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(-c2ccccc2)nn3CC(=O)NC[C@H]2CCCO2)C1	82201481	ANHOPXNQQUDQPG-LJQANCHMSA-N	489.576	2.538	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC(C)C)cc3)[C@H]2C1	95798057	IRXZHCSWAUUJQY-PLXFJCCSSA-N	466.603	2.752	30	1	JFEF	
Cn1c(N)c([C@@H](c2ccc(C#N)cc2)c2c(O)c3ccc4ccccc4c3oc2=O)c(=O)n(C)c1=O	103237000	OOAFWTNFOGRDGG-IBGZPJMESA-N	480.480	2.683	30	1	JFEF	
C[C@H](O)[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@]3(C)O[C@]4(O)[C@H](C)[C@H](C)OC(=O)[C@@H]4[C@H]3C2=CO1	535360657	LNHWUFUMZSBRBY-OGHQFNISSA-N	450.915	2.724	30	1	JFEF	in-vitro
C#CCNC(=O)CN1C(=O)[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)c2cc(Cl)ccc21	587553825	WFCRPQOCDUCDAH-ATIYNZHBSA-N	488.883	2.999	30	1	JFEF	
COC(=O)/C(Br)=C(/C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)OC	587875028	NBIVZEANJSQHIP-NTCAYCPXSA-N	463.111	2.651	30	1	JFEF	
CCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4C)C[C@]1(C)CNC1CC1	653767408	IPKITCKSNCRWAG-IALSKYOTSA-N	472.517	2.763	30	1	JFEF	
CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OCCC=O)c2)OC(C)=O)CC[C@@H]1C	2356712918	RZFKLJSATYXVMQ-BBUAQUTQSA-N	491.629	2.771	30	1	JFEF	
Clc1cccc2c1[C@H](/C=N/N=C1NCCN1)c1cccc(Cl)c1[C@@H]2/C=N/NC1=NCCN1	27560569	IQMPJXZVNRRXRS-VYOOBRHKSA-N	469.380	2.640	30	1	JFEF	
Cc1cccc(OC[C@H](O)/C=C/[C@@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCC/C(O)=N/S(C)(=O)=O)c1	28767253	WEBJMGKVFDPJFC-BSUKTXOLSA-N	479.595	2.890	30	1	JFEF	
COc1ccc(S(=O)(=O)[C@@H](CC(=O)NO)CN(C)C(=O)c2ccccc2)cc1OC1CCCC1	29398880	QFRQMCKTBBVNQA-FQEVSTJZSA-N	490.578	2.827	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@H]1CN(C)CC1CC1	95711847	HJJDIASZWYXPFC-DFIYOIEZSA-N	483.634	2.592	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc1cccc(F)c1)O2	95712279	JKTVVIIFMAUUQJ-IUKKYPGJSA-N	498.555	2.603	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	118937449	IBJZGHYOMSKIJB-NSJPBIFGSA-N	486.605	2.514	30	1	JFEF	endogenous,in-man
N#C[C@@H]1CCN(C(=O)OC2CCOCC2)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	205073662	DIOZMTCEMXTFKU-IFXJQAMLSA-N	456.478	2.567	30	1	JFEF	
C=CC(C)(C)c1[nH]c2ccc(C[C@H](OC(C)=O)C(C)(C)O)cc2c1/C=C1\NC(=O)[C@H](C)NC1=O	299866082	VESAPIJMLQTAHA-SCICNIQYSA-N	467.566	2.852	30	1	JFEF	
CNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc(-n3ncc4cc(C#N)cnc43)cc2NC(C)C)CC1	1772604822	XVNVVUWOJIUHSB-SAABIXHNSA-N	460.542	2.542	30	1	JFEF	
N#Cc1cccc(NC(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1	2356286332	KMGYTISOXPIYMJ-BZDYCCQFSA-N	486.620	2.671	30	1	JFEF	
C=C(C(=O)O[C@@H]1CC(C)=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]12)[C@H](CO)OC(=O)C(C)=CC	2356551192	UNBDGQMFPPUTCP-FEKYDKKZSA-N	460.523	2.710	30	1	JFEF	
C[C@H](C1=CC[C@]23O[C@]2(CC[C@@H]2C3=CC(=O)[C@]3(O)CC=CC(=O)[C@]23C)C1)[C@@H]1C[C@]2(C)O[C@@]2(C)[C@H](O)O1	2356573321	JFHZMJFPQYRXLJ-IDNUEHQSSA-N	482.573	2.691	30	1	JFEF	
COc1cc(-c2n[nH]c3ccc(C[C@@H](C#N)C(=O)NC(C)(C)CO)cc23)cc(OC)c1OC	95920989	ARQUOOKSSVJHHS-INIZCTEOSA-N	452.511	2.825	30	1	JFEF	in-vitro
CN1CCC[C@H](C(=O)OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)C1	136748877	FMTCXQTXVCANEY-IBYYJKNVSA-N	487.637	2.674	30	1	JFEF	
C=C1[C@@H](O)[C@@H]2/C=C/C[C@H](C)C[C@](C)(O)[C@H](O)CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	238783668	LKQNJXBAEOWNOG-XXZYVQDUSA-N	467.606	2.570	30	1	JFEF	
C=C(C[C@H](O)[C@](C)(O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C	257505435	OQDKHYZVFZGSRC-YLMZUOSBSA-N	476.654	2.905	30	1	JFEF	endogenous,in-man
Cc1ccc(CO/N=C2\CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4[C@@H]3C[C@@H]3F)C[C@H]2CN)cc1	473145601	BKNUPCPHNKNLGV-ZEMVZYDLSA-N	497.502	2.793	30	1	JFEF	
CN(C)S(=O)(=O)c1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C(=O)O)c1	587895756	ITHNLTWKMPSUHF-UHFFFAOYSA-N	469.346	2.652	30	1	JFEF	
CN[C@H](C)C(=O)Nc1cc(-c2ncnc3c(C)nn(C)c23)cc(C#Cc2cc(F)cc(F)c2)n1	1772607024	ANPZZTBOYZYRBL-CQSZACIVSA-N	461.476	2.958	30	1	JFEF	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C3=CCOC3=O)C[C@@H]3O[C@@]321	2356451755	QOFOZYNKKVDGOZ-OIDHNLIFSA-N	454.519	2.587	30	1	JFEF	
CC[C@]1(CNC(=N)NC)C#CC[C@H](Cc2ccc(O)c(OC)c2)[C@@H](OC(C)=O)C[C@H](O)CC1	2356470761	IYNBKUJVLWXWAF-XTMHLJAPSA-N	459.587	2.570	30	1	JFEF	
COC(=O)C=C[C@]12COC(C)(C)[C@@H]1C(=O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]321	2356694849	LDDPNRPNOHWFQH-DYTKMZOPSA-N	498.528	2.730	30	1	JFEF	
N#Cc1ncc2nc1OCCCCOc1ccc(OCCCN3CCOCC3)cc1NC(=O)N2	28826317	MKLBSIAJUHOPRY-UHFFFAOYSA-N	468.514	2.645	30	1	JFEF	
CCCN(C)C[C@H]1Oc2cc(C#Cc3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95713217	FYOWNUKOSHLQQA-YOSAUDMPSA-N	471.623	2.592	30	1	JFEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@H]2C1	95795161	LTPPVAHCAPZBBO-SKVJQKLOSA-N	457.574	2.754	30	1	JFEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO	95795274	DRZNMONMJLUVJV-USZFVNFHSA-N	450.579	2.543	30	1	JFEF	
O=C(NOCCO)C1=CC=C(F)[C@H](F)/C1=N\c1ccc(I)cc1F	103521748	BDLJJGJCIWWATJ-JLAKJRQNSA-N	452.170	2.674	30	1	JFEF	in-vitro
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OC2CCOCC2)CC1	219275548	LVIHWOXDWPNLNJ-UHFFFAOYSA-N	470.505	2.885	30	1	JFEF	
C[C@H]1C=C[C@H]2[C@@H]3C/C=C\C=C\C(=O)NCC[C@H](O)[C@@H]4NC(=O)/C(=C(/O)CC/C=C/[C@H]3C[C@H]12)C4=O	255285602	YVLAFZPZBWKPAA-CKNIOMGPSA-N	466.578	2.660	30	1	JFEF	
C#CCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1	473113009	HFBCKXXEXNDPEJ-UHFFFAOYSA-N	474.565	2.843	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](OC(C)=O)[C@@](O)(COC(C)=O)CCC=C(C)CCC=C(C)[C@H]2O	2356664858	KOXLNTVHCAHJPE-UOAPUEHGSA-N	450.528	2.528	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO	95797324	PYKGMKSKEBILNH-QQNWGBJXSA-N	457.574	2.754	30	1	JFEF	
O=S(=O)(O)c1cc(NCS)ccc1CCc1ccc(NCS)cc1S(=O)(=O)O	263620704	LJEHNCSYWIAXRX-UHFFFAOYSA-N	464.612	2.564	30	1	JFEF	in-vitro
CC(C)=CCc1cc2c(cc1O)C1=C(C(=O)C3=C(C1=O)S(=O)(=O)CCN3)[C@H](C=C(C)C)O2	1772589596	ZDYMWSHWACROJT-SFHVURJKSA-N	455.532	2.763	30	1	JFEF	
C/C(=N/NC(=N)N)c1ccc(C#Cc2ccc(-c3nc(C)c(/C(C)=N/NC(=N)N)s3)cc2)cc1	1857548428	YSPRIYPXNYPHQS-UDZDIRRESA-N	471.594	2.932	30	1	JFEF	
N[C@@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N1CCCC1	1857635356	WABCIOZBICKXQX-QFIPXVFZSA-N	495.580	2.925	30	1	JFEF	
C=C[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]3CC[C@@]21C	2356306262	IUHXQFZAXDVYTB-UEWZUYDCSA-N	462.627	2.937	30	1	JFEF	
C=CCOc1ccc([C@H]2/C(=C(/O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN2CCNCC2)cc1	103674058	SMWSCVKNRQYLAO-MYXKAAJQSA-N	477.561	2.587	30	3	JFEF	
CCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCC[C@H](N)C(=O)O)C(=O)O	66123065	FEZJAPLEDLNSPX-RBUKOAKNSA-N	457.612	2.955	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(-c3ccc(C#N)cc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95703254	MFCYQBDDFOMPEZ-BSRJHKFKSA-N	485.606	2.862	30	1	JFEF	
C=CC(C)(C)c1[nH]c2ccc(C[C@@H](OC(C)=O)C(C)(C)O)cc2c1C=C1NC(=O)[C@H](C)NC1=O	2356805149	VESAPIJMLQTAHA-LHSJRXKWSA-N	467.566	2.852	30	1	JFEF	
CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1	82084409	DZNOSWSDDNUAFE-QGZVFWFLSA-N	490.563	2.600	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95712036	GTSPAKWKCHFBPM-NMMYMHLASA-N	499.633	2.774	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1cncnc1)O2	95715196	BJCXWCSSLCQSEQ-NMMYMHLASA-N	465.598	2.621	30	1	JFEF	
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C[C@@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	137625186	ZFIURKZEANVFML-KJWNVIQBSA-N	472.534	2.929	30	1	JFEF	
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)N[C@H]1CC[C@H](S(C)(=O)=O)CC1	1772574820	ZKBYCZFBNGSTHX-IYARVYRRSA-N	481.582	2.593	30	1	JFEF	
C[C@H](CCF)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O	1772618298	JDRHSNGKRVLBQF-FZKQIMNGSA-N	457.485	2.686	30	1	JFEF	
COc1ncc(-c2ccc3ncnc(N[C@H]4CCCN(C(=O)C5CCNCC5)C4)c3c2)cc1C#N	1857605807	WCDYYJSMSXUZGC-NRFANRHFSA-N	471.565	2.975	30	1	JFEF	
Cc1cc(C2CCN(S(=O)(=O)C(C)(C)C(=O)NO)CC2)ccc1-c1cccc(OCCO)c1	28970146	XMVZJCLXRBLZHB-UHFFFAOYSA-N	476.595	2.826	30	1	JFEF	
COC1=CC(=O)c2c(cc(OC)c([C@@H](C)C3=C(O)C(=O)c4cc(O)cc(O)c4C3=O)c2O)C1=O	95563302	MAEVCIMUNLFRGU-MRVPVSSYSA-N	466.398	2.716	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCC4)cc3)[C@@H]2C1	95664822	CXSCECFDZAAHBJ-VMODYCNZSA-N	472.541	2.768	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@H]1CN(C)C(=O)C1CC1	95701671	FOFCISWRSWWZTB-GLDPYIMESA-N	488.650	2.865	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95701675	FOFCISWRSWWZTB-XLNZFTOWSA-N	488.650	2.865	30	1	JFEF	
CC1(C)O[C@@H]2O[C@@H](CO[C@H]3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1	207327020	GYARFLWMYFKNBZ-XZPYCUICSA-N	486.517	2.754	30	1	JFEF	
CNC(=O)c1ccnc(C#Cc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)c1	223543126	GKXQYJGONFQFOV-FXAWDEMLSA-N	452.383	2.811	30	1	JFEF	
CCOC(=O)c1cnn(-c2ncccn2)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890298	ZKFZCGDNXQFZEK-UHFFFAOYSA-N	458.305	2.856	30	1	JFEF	
C=C1[C@H]2CC[C@@H]3[C@]4(CC[C@H](OC(C)=O)[C@](C)(COC(C)=O)[C@@H]4C=O)COC(=O)[C@@]3(C2)[C@H]1OC(C)=O	2356677995	MSMFJFBUEIHNHZ-LREDAJGESA-N	490.549	2.544	30	1	JFEF	
C=C(CC[C@H](C)[C@@H]1[C@H](O)[C@H](O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CO	2356698865	RFMGKGFJXNLBSR-SYKFLLRISA-N	480.686	2.634	30	1	JFEF	
CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)[C@@H](C)S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	13861186	LCNWKJSQAZGQOZ-XXMUNEJQSA-N	472.607	2.822	30	1	JFEF	
CNCCOc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)cc(NC(=N)NC)c1O	85597087	LWFNCSUCAPLJBG-FNORWQNLSA-N	470.570	2.961	30	1	JFEF	biogenic,in-vitro
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]1CO[C@H](C(=O)OC)[C@H](CC(=O)OC)C(=O)OC	2356549307	YCEDLUKLAQSNAA-KHFMAPPGSA-N	454.560	2.668	30	1	JFEF	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)S[C@@H]1CCOC1=O	2356331734	OJRPWVDDBGJONP-DXDCNEPDSA-N	496.572	2.858	30	1	JFEF	
O=C[C@H](Cc1ccccc1)NC(=O)[C@@H](COCc1ccccc1)NS(=O)(=O)c1cccs1	13780260	LFTKRPRIIZDTJY-LEWJYISDSA-N	472.588	2.538	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95735682	YPWSXDREONXLFW-WATLYSKOSA-N	492.682	2.965	30	1	JFEF	
CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)c(F)c1	219324696	OPAJMLXYCWWNLW-GEYWLOKFSA-N	459.518	2.727	30	1	JFEF	
CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H](/C(C)=C/[C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O	238746361	LQVKRWFHOOILCY-UYJMWCKYSA-N	487.593	2.967	30	1	JFEF	
COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	586956755	UQQIEYKHKFNBBV-UHFFFAOYSA-N	457.475	2.523	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@]23O[C@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@@H]1OC)C2(C)C	2356427453	BIIDYFNATFTPQL-IXRXMFAVSA-N	462.583	2.586	30	1	JFEF	
CC(=O)O[C@@H]1CC[C@](O)(c2cn(O)c(=O)c(C(=O)[C@H]3[C@H]4CC[C@@H](C)C[C@H]4C=C[C@H]3C)c2O)[C@@H]2O[C@H]12	2356487345	XJGASSGRQMFKDJ-XLLDHJRVSA-N	487.549	2.529	30	1	JFEF	
C=C1C[C@H]2C(=O)N(Cc3ccccc3)C(C(=O)OCC)(C(=O)OCC)[C@H]1N2C(=O)OC(C)(C)C	101766557	BQYWXIXYGJWIGM-OALUTQOASA-N	472.538	2.828	30	3	JFEF	
O=C[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1S(=O)(=O)c1ccc(Br)cc1	36287395	LTGDHABJFBCULP-IEBWSBKVSA-N	465.369	2.529	30	1	JFEF	
N#C[C@]1(NC(=O)[C@H](CC2CCCCC2)NC(=O)N2CCOCC2)CCN(Cc2ccccc2)C1	38970700	OHVQFYYBGNOGJV-JYFHCDHNSA-N	467.614	2.652	30	1	JFEF	in-vitro
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95701663	SORAKSLUMICNPC-YDHSSHFGSA-N	476.639	2.721	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CCN(C)C)cc1)[C@@H]2CO	95877118	OWCQDSOVMCWDRH-OBDYRVMHSA-N	481.662	2.522	30	1	JFEF	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@]2(C)[C@H](C3=CC(=O)O[C@H]3O)C[C@@H]3O[C@@]321	2356425450	DTCRNNQJLPCGCO-VLTQIYDMSA-N	454.519	2.934	30	1	JFEF	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C3=CCOC3=O)C[C@H]3O[C@@]321	2356451754	QOFOZYNKKVDGOZ-HGANABCQSA-N	454.519	2.587	30	1	JFEF	
CC(=O)OCC1=C[C@H]2[C@@H]3C(C)(C)[C@]3(OC(=O)C(C)C)C[C@@H](C)[C@]2(O)[C@H]2C=C(C)C(=O)[C@@]2(O)C1	14763831	MTXOHECJOIIIJM-YGHRQNSPSA-N	460.567	2.737	30	1	JFEF	
O=C(C1CCOCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95795333	DRZNMONMJLUVJV-KYPHJKQUSA-N	450.579	2.543	30	1	JFEF	
O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N/NC(=S)Nc1ccc(I)cc1	103201766	XEJLFCPUTTWPNJ-UHFFFAOYSA-N	467.248	2.842	30	1	JFEF	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)S[C@@H]1CCOC1=O	135669648	OJRPWVDDBGJONP-PQUGYNIPSA-N	496.572	2.858	30	1	JFEF	investigational
CCc1ncnc(-c2ccc(C(=O)N3CCN(OC)CC3)c(F)c2)c1C#Cc1ccc(N)nc1	167337763	YMBPWNRRLOEFEC-UHFFFAOYSA-N	460.513	2.541	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3C[C@H]4C[C@@H]3CN4C)c(F)c2)c1C#Cc1ccc(N)nc1	167367004	IGEMXXAPAKUCDH-RTBURBONSA-N	456.525	2.751	30	1	JFEF	
CCOc1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc(S(C)(=O)=O)c1	219312555	YXBZSIUIDAWIIE-GHCZAOPSSA-N	485.581	2.986	30	1	JFEF	
CN([C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(Cl)cc3)n2)[C@@H](C#N)C1)S(C)(=O)=O	222983258	FVPSLUZLNSKHOJ-PVUWLOKVSA-N	450.952	2.504	30	1	JFEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](OC(C)=O)[C@@]1(C)CC[C@@H](O1)[C@](C)(O)CC[C@H]2OC(C)=O	2356706918	XEMHTBDOSSDMLI-GNRZULHMSA-N	452.544	2.991	30	1	JFEF	
CCN1C(=O)[C@@]2(/C(=C(\O)c3ccc(OC)cc3)C(=O)C(=O)N2CCCN(C)C)c2ccccc21	103790992	DILBATSENREPEB-KEXKVVAXSA-N	463.534	2.589	30	3	JFEF	
C[C@@H](Cc1ccc(Oc2ccc(C#N)cn2)cc1)NC[C@H](O)COc1cccc2c1[nH]c(=O)n2C	40753466	SJSKFYPOSWQBNF-PXNSSMCTSA-N	473.533	2.886	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95699849	QTRHMHVBCCCPDU-BKSPAHHJSA-N	485.650	2.990	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95700122	IHAMCPCRXJDXIC-TYBLODHISA-N	485.650	2.990	30	1	JFEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCN(C3CC3)CC2)cc1NS(=O)(=O)c1ccccc1	149133834	WAMPVZAAVAWHHQ-UHFFFAOYSA-N	488.617	2.973	30	1	JFEF	
N#Cc1cnn2c3cc(nc12)N1CC[C@@H](C1)OC/C=C/COc1cc(cc2c1NC(=O)CC2)N3	1772605628	SHSPHEVQWJITSP-KROLTMCQSA-N	457.494	2.773	30	1	JFEF	
C=C1CC[C@H](O)[C@@H]2[C@]1(C)[C@H](OC(C)=O)[C@H](OC(=O)CCC)[C@](C)(O)[C@@]2(C)C=CC1=CC(=O)OC1	2356782178	CZVDOSTXFXGDEB-WYTNNENVSA-N	476.566	2.774	30	1	JFEF	
COCCOCCC#CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O	26580332	APFJCMUPKFEDTC-QFIPXVFZSA-N	461.536	2.540	30	1	JFEF	
CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1cccc(Oc2ccccc2)c1	28565519	WYERORZXKKJOBK-BBTUJRGHSA-N	459.543	2.962	30	1	JFEF	
COc1ccc(N/C(=N\C#N)N[C@@H](NC(=O)Cc2ccc(OC)c(OC)c2)C(C)(C)C)c(OC)n1	40952312	BRQNQXWNCOAPRB-JOCHJYFZSA-N	484.557	2.686	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)c1ccccc1	95708796	JOAAKWMYQICDLI-FHAGJXEFSA-N	496.629	2.989	30	1	JFEF	
N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@H](O)CC3)n2)CC1	100628658	WMOAJNNZXGCJHX-KDURUIRLSA-N	459.554	2.698	30	1	JFEF	
C#Cc1cc(Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)c(C(C)C)cc1OC	144767684	FNSCPEGYQUQKHN-UHFFFAOYSA-N	459.572	2.800	30	1	JFEF	
CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB([C@H](CCCCN)NC(=O)Cn3ncnc3CCc3ccccc3)O[C@@H]1C2	169998201	RHMIPLHDDAHGQV-LHAUQXRRSA-N	493.461	2.945	30	1	JFEF	
CO[P@@](C)(=O)N1CC[C@H](N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)C1	1857560609	ZABJXVCFZXHWQG-OJKRAFQWSA-N	477.231	2.597	30	1	JFEF	
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)CSC)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO	2356857439	SINYHEGJOHLVCX-IATNUCJSSA-N	481.684	2.895	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccccc5)C[C@@H]34)cc2)c1	95869631	IQFTVPZAERFMNC-NSVAZKTRSA-N	466.537	2.906	30	1	JFEF	
CC(C)=CC(=O)O[C@H]1/C=C/[C@](C)(CC[C@H](O)C(C)(C)O)C/C=C(/CO)C(=O)/C=C/[C@]1(C)O	238740784	GFAQUYIQNBAVAL-DQNQFKTASA-N	450.572	2.538	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95725910	KJONWMNTULJFHP-IPJJNNNSSA-N	479.643	2.657	30	1	JFEF	
CC(C)CC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccc5c(c4)OCO5)C[C@@H]23)cc1	95798126	HOROQZCWPGBNAR-VVZHRXSXSA-N	460.530	2.624	30	1	JFEF	
C#Cc1ccc(Nc2c(C(=O)NOCCO)cc(CN(OC)C(=O)CC)c(F)c2F)c(F)c1	96175823	RJLQTPYRHSOPEK-UHFFFAOYSA-N	465.428	2.783	30	1	JFEF	
C[C@H]([C@H]1C[C@@](C)(O)[C@@](C)(O)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@@]21C	255225598	LCSLLLZIEJBJQH-VTNPAEMJSA-N	488.621	2.546	30	1	JFEF	
O=C(NO)c1ccc(CN2C(=O)c3ccc(NC(=O)c4ccc(F)cc4)cc3S2(=O)=O)cc1	473107091	HICGJHSINYBRGF-UHFFFAOYSA-N	469.450	2.542	30	1	JFEF	
CCn1c(SCC2=CC(=O)[C@@]3(CO2)NCCc2c(C(=O)O)cccc23)nc2ccccc2c1=O	963125871	VBQXEBVGHXDLSO-VWLOTQADSA-N	477.542	2.731	30	1	JFEF	
CNCCNC(=O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12	1857581825	XGWXHMIKUSFVER-AWEZNQCLSA-N	485.527	2.802	30	1	JFEF	
C[C@](O)(C#Cc1ccc(N2C[C@H]3C[C@H]2CN3)c(Nc2ncnc3[nH]ccc23)c1)c1nccs1	1911576357	AVFCDBRJBKTFKH-KCYKTTMJSA-N	457.563	2.968	30	1	JFEF	
CC1=C[C@H](C)CC[C@H](C)OC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CC1=O	2356535977	MOZMIKLMMWHPFK-QTPAZIJBSA-N	454.567	2.972	30	1	JFEF	
COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)[C@](C)(CO)[C@@H]1C[C@@H]3O	2356596016	BLYISEBTSCBMSM-CVYFWNSWSA-N	490.637	2.987	30	1	JFEF	
C=C1[C@H](OC(=O)[C@H](C)CC)[C@@]23CC(=O)[C@@H]1C[C@H]2[C@]12CC(=O)[C@H](OC(C)=O)[C@]4(C)CN(C)[C@H]1O[C@@H]3C[C@@H]42	2356832993	IEIZFLOBYSRIJA-RAIYSQMESA-N	499.604	2.683	30	1	JFEF	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C=O)CCCCN	40525834	BCPAIJNLXQFVAR-DNVJHFABSA-N	490.645	2.671	30	1	JFEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Br)cc12	73198947	DENMXNSYDWJPQR-GIJQJNRQSA-N	452.290	2.968	30	1	JFEF	
CNc1nc(C)c(-c2nc(Nc3cccc(CC(=O)N4CCCNCC4)c3)ncc2C#N)s1	95593626	UBKCVLVAEFXGTJ-UHFFFAOYSA-N	462.583	2.930	30	1	JFEF	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@@H]2[C@H](c3ccc(C#CCc4ccccc4)cc3)[C@H](CO)N12	95868447	CSLNUMFRHDPNID-PBWSGDRGSA-N	486.593	2.641	30	1	JFEF	
C=C(C)C1=C[C@]23O[C@]4(C(=O)C=C(OC)C(=O)[C@@H]14)[C@H]2Oc1c2c(cc(O)c1C3=O)OC(C)(C)C=C2	100829147	NDLOJOBMSNOREU-SDUPLXIBSA-N	462.454	2.842	30	1	JFEF	endogenous,in-man
Cc1ccc([C@]2(CC#N)c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)o1	963702428	JMTIAVJGWOYXLN-MCEYFSPLSA-N	459.502	2.859	30	1	JFEF	
CC(=C[C@H](O)[C@]12O[C@@H]1[C@H](O)C(COC(=O)C[C@H](C)O)=CC2=O)CC[C@@]1(C)C(C)=CCC[C@H]1C	2356325324	OFSSRZNLGJTEKA-UUNDFFEBSA-N	462.583	2.778	30	1	JFEF	
COC(=O)c1c(NC(=O)[C@H]2S/C(=N/C3CCCCC3)C(C(N)=O)=C2N)sc2c1CCCC2	104089213	BSBMHYJURPIVPA-UFGLDMCJSA-N	476.624	2.897	30	3	JFEF	
COc1ccc(CO[C@@H]2/C=C\C(=O)[C@@H](O)[C@@H](O)C/C=C/c3cc(OC)cc(O)c3C(=O)O[C@H]2C)cc1	49014170	PGTDAHNZQKKGDX-RMANVCDKSA-N	498.528	2.804	30	1	JFEF	
C/C(=N/S(=O)(=O)c1ccccc1)N[C@@H](CSCc1ccccc1OC(F)F)C(=O)NCC#N	82065738	GNTHBEBRRBZOON-SFHVURJKSA-N	496.561	2.926	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)CC1CCOCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95716766	YSLQAZIAGPBNQE-BPYKYCOYSA-N	492.682	2.821	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccc(F)c3)cnc2O[C@@H]1CN(C)C(=O)C1CC1	95727624	WPVOVTUFIPLPCH-QZTZHPFYSA-N	479.552	2.709	30	1	JFEF	
Cc1c(C#CCNC(=O)c2cncn(Cc3ccc(F)c(F)c3)c2=O)ccc2ncc(C(=O)O)cc12	96176189	GQLWOSJFKCEPDL-UHFFFAOYSA-N	488.450	2.906	30	1	JFEF	
CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cc3)c2)c2cncnc21	169707782	KAMCDLZAROCDDU-UHFFFAOYSA-N	454.490	2.838	30	1	JFEF	
O=S1(=O)CCc2nc(N/N=C/c3cccc(Cl)c3Cl)nc(N3CCOCC3)c2C1	222055087	UZHYAPNYTKCOQE-UFFVCSGVSA-N	456.355	2.537	30	1	JFEF	
N#CCC(=O)N1CCC2(CCC(Nc3nc(Nc4cnn(CCO)c4)ncc3Cl)CC2)CC1	1772628053	ACTRJTMFQQEROS-UHFFFAOYSA-N	472.981	2.939	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccn3)cnc2O[C@H]1CN(C)Cc1cccnc1	95728548	RGECYGPGWWJCEO-YPCDYVTLSA-N	485.588	2.624	30	1	JFEF	
N#Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)cc1	95871605	RMVDBQQNGDKCGS-VBOOUTDYSA-N	451.526	2.965	30	1	JFEF	
COC[C@@H](C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CC1	222101004	TYCRZBNLBQAPCX-OAHLLOKOSA-N	458.494	2.741	30	1	JFEF	
C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)C(=C[C@@H]1OC(C)=O)[C@H]2OC(C)=O	2356793328	HFERLYAGTFWNNU-OBOVVXOKSA-N	458.463	2.776	30	1	JFEF	
CCN(CC)CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	13472482	NQUUIXIBNFFYTG-KCEHZKJRSA-N	461.499	2.804	30	1	JFEF	
CN(C)c1ccc(CCNCCCCNCCCNC(=O)CCCCCCC(=O)NO)cc1	29054555	ITDFXJAEHXFADT-UHFFFAOYSA-N	463.667	2.607	30	1	JFEF	
CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)(C)O)C2=C[C@H](OC(=O)CC(C)C)[C@]3(CO3)[C@@H]21	86001896	QHYRSOLVOPZTHU-ZDKQOFBKSA-N	480.554	2.803	30	1	JFEF	endogenous,in-man
N#Cc1cccc(NC(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)c1	2356286334	KMGYTISOXPIYMJ-WRDBPHBTSA-N	486.620	2.671	30	1	JFEF	
COC(=O)[C@@H]1C(/C=N/CCO)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3	28228083	NIUYEPWZNKRDSI-NTQNSXHESA-N	469.490	2.822	30	1	JFEF	
COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCCO)c(OC)c2)cc(OC)c1OCCO	34852884	OFUFSVPMQSIAGX-KQQUZDAGSA-N	474.506	2.759	30	1	JFEF	
C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2[C@]32C[C@H]3O[C@@]3(O)[C@H](O)O2)O1	95592408	VKSPBPTXXGCAIS-NJKAIOLNSA-N	496.512	2.542	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccccc5)C[C@@H]34)cc2)c1	95869633	IQFTVPZAERFMNC-REUBFRLUSA-N	466.537	2.906	30	1	JFEF	
CN1CC(c2ccc(CC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CN(C)S1(=O)=O	96167612	NFPPOTZDRONYJF-UHFFFAOYSA-N	453.568	2.870	30	1	JFEF	
CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2c(C)cc(C)cc2C1=O	104372415	ORFXKDOZUNLCNF-JOCHJYFZSA-N	472.630	2.875	30	1	JFEF	
CCN1CCC[C@H]1CNC1=C2C(=O)c3c(O)ccc(O)c3C(=O)C2=C(NC[C@@H]2CCCN2CC)CC1	169323886	INZVTWGAPRONFP-ROUUACIJSA-N	494.636	2.927	30	1	JFEF	
C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@@H]3CC(=O)[C@@]21C	255205291	DBPVCDGZGLHSOK-MYMYTOATSA-N	484.589	2.771	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NCC(F)(F)F	1772581069	GSPQMNLLHHKGRT-OAHLLOKOSA-N	465.411	2.500	30	1	JFEF	
Cc1ccc([C@H](NC2=C(N=C3C=CC=C(C(=O)N4CCCCC4)C3=O)N[S@@](=O)N2)C(C)(C)C)o1	2356498739	HLNWSWHVMXMLCF-GEMQDWRSSA-N	485.610	2.682	30	1	JFEF	
CC(=O)O[C@H]1[C@@H]2O[C@@]23[C@H]2[C@H](CC[C@]3(C)[C@@H]1c1ccc(=O)oc1)[C@@]1(C)CC[C@H](O)C[C@@H]1C[C@H]2O	2356868257	WZXDUFKPIPWSLK-OHCMLWGWSA-N	458.551	2.771	30	1	JFEF	
O=C1C=CC(O)(c2cc3ccc(F)cc3n2S(=O)(=O)c2ccc(CCC(=O)O)cc2)C=C1	35323454	CWPFOEIOBIORTJ-UHFFFAOYSA-N	455.463	2.917	30	1	JFEF	
C[C@@](CCc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cc1)(C(=O)NO)S(C)(=O)=O	73298364	GGIDQMXKOSYOHO-RUZDIDTESA-N	490.622	2.696	30	1	JFEF	in-vitro
CCCNC(=O)N(C)C[C@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95702746	JHGJIBMKUOTULO-NNMXDRDESA-N	458.603	2.751	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)NCCN3CCOCC3)c(Cl)c2)c1C#Cc1ccc(N)nc1	148601553	UCYYVSPDZXZQCO-UHFFFAOYSA-N	490.995	2.798	30	1	JFEF	
C[C@@H]1CN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CCN1S(C)(=O)=O	1857641005	UMLAYJWEEJPHPP-MRXNPFEDSA-N	473.574	2.610	30	1	JFEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356643970	NUEYXLIGUBUGOA-VTUBIODMSA-N	450.616	2.626	30	1	JFEF	
CCOC(=O)[C@H](N[P@@](=O)(OC[C@H]1OC(C)(C)O[C@H]1C(=O)NO)Oc1ccc(C)cc1)C(C)C	58564063	OPGSNPNRUGLOHW-BXEITRIKSA-N	488.474	2.701	30	1	JFEF	
CN(C)C(=O)c1ccc(-c2ccc3nc([C@@H](C#N)C(=O)NCC(=O)NC4CC4)sc3c2)cc1F	1857559052	BWDWWEPOLBQNID-KRWDZBQOSA-N	479.537	2.806	30	1	JFEF	
N#Cc1cccnc1N1CCN(C(=O)c2cccc3c2C(=O)c2ccc(Cl)cc2S3(=O)=O)CC1	36384296	KJIOWOIWPWLKHS-UHFFFAOYSA-N	492.944	2.946	30	3	JFEF	
COc1ccc(OC)c(C(=O)N2C[C@H](OCCCc3ccccc3)C[C@@H]2C(=O)NCCC#N)c1	82197164	PTQHLHBLNOZUHP-FYYLOGMGSA-N	465.550	2.966	30	1	JFEF	
CN(C)[C@H]1CCN(C(=O)c2nn(C)cc2/N=C(\O)c2nc(C3CC3)ccc2Nc2cncnc2)C1	149805066	VNZPBDIBBAMIBM-KRWDZBQOSA-N	475.557	2.639	30	1	JFEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccc(F)cc1	169697497	YTQAOTSKCLIZNT-UHFFFAOYSA-N	467.526	2.665	30	1	JFEF	
C/C=C/C=C/C(=O)C1=C(O)[C@@]2(C)[C@H]3[C@H](C(=O)/C=C/C=C/C)C(=O)[C@@]4(C)[C@@H]1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O	255261038	QKIJIRVQUMKMFJ-QCUZMONBSA-N	496.556	2.627	30	1	JFEF	
CC(C)(C)NC(=O)[C@@H]1CCC[N@@+]12[C@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1	299806884	BZBJMWKSXLFSIE-HUAFXIELSA-O	451.591	2.950	30	1	JFEF	
CCOC(=O)c1nn(C(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)c(OCC)c1C#N	587875497	VZASZMRGFKFGFY-UHFFFAOYSA-N	488.844	2.813	30	1	JFEF	
CC1(C)c2cc(N3CCN(C(=O)C4CNC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21	653765582	FWPYYQBSUNLEFN-UHFFFAOYSA-N	453.546	2.778	30	1	JFEF	
CC(C)NC(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12	1772648931	LDINTYOMDVMIDL-HRSRVJDHSA-N	464.444	2.710	30	1	JFEF	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]3(C2)[C@@H]1O	44387099	OYTBZQOBWOZPKA-OABULUJQSA-N	478.582	2.542	30	1	JFEF	biogenic,in-vitro
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95713516	PLLONVJWAPTKGK-IMWIBFENSA-N	496.583	2.890	30	1	JFEF	
CCOC(=O)c1ccc(NC(=O)CN2CCN(CC/N=C/C3=C(O)CC(C)(C)CC3=O)CC2)cc1	101834523	IFIOUTUTCDCTJG-WPWMEQJKSA-N	484.597	2.691	30	1	JFEF	
CCCCCCCC(=O)NCCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587228609	UFUVVCGIUQHQCS-UHFFFAOYSA-N	450.605	2.993	30	1	JFEF	
CC(=O)O[C@H]1CC[C@]2(C=NO)[C@H]3CC[C@]4(C)[C@H](C5=CC(=O)OC5)CC[C@]4(O)[C@@H]3CC[C@@]2(O)C1	2356745412	XEZYOTFVCGERLI-USVNYHNNSA-N	461.555	2.730	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95701246	OQWDBNXEUOLQNP-YYDVJCTNSA-N	476.639	2.865	30	1	JFEF	
C[C@@](O)(C#Cc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O)c1ccccc1	142908842	YLALDPZXHDFNQM-AJTFRIOCSA-N	458.514	2.520	30	1	JFEF	
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)(F)F)c(CO)c2)n1	205072115	WOIRRCQIRSELBL-ABAIWWIYSA-N	471.461	2.766	30	1	JFEF	
COc1ccccc1COC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1	220979879	UEHQXVFTDAFLCD-UHFFFAOYSA-N	460.494	2.996	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1NCCC(F)(F)F	1772588040	MKSBFTKWAJAAAD-MRXNPFEDSA-N	479.438	2.890	30	1	JFEF	
CN[C@H](C)C(=O)Nc1cc(-c2nc(C)nc3c(C)nn(C)c23)cc(C#Cc2ccc3c(cnn3C)c2)n1	1772627685	GHBSPBBGKWVANQ-MRXNPFEDSA-N	493.575	2.875	30	1	JFEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)N3CCN(c4ccccn4)CC3)cc1)C2=O	1857614716	KQOQDIKBNSEGTC-PGMHBOJBSA-N	454.486	2.759	30	1	JFEF	
CC(C)[C@@H]1C(=O)C(C(=O)C=CC=CC=CC=CC=C[C@H]2O[C@H]3C[C@@H](C)O[C@@H]3[C@@H]2O)=C(O)N1C	2356321007	GHUJEWRHDMLFCN-DFUBMYNISA-N	455.551	2.951	30	1	JFEF	
CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)O)Cc1ccccc1)NC(=O)CCS	13780252	LHBPAVBXBGRAKB-YZGWKJHDSA-N	483.700	2.662	30	1	JFEF	
COc1cnccc1C(=O)N[C@@H](N/C(=N/C#N)Nc1ccc(Cl)nc1)C(C)(Cl)Cl	28866459	AESZSGCXHOXOAR-HNNXBMFYSA-N	456.721	2.927	30	1	JFEF	
CCCCCCCC(=O)OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O	72181358	WZOSMLHOYWKPAL-UGTJMOTHSA-N	461.563	2.704	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95734512	YTUJKVHLLCOJEP-JXALWOEJSA-N	499.633	2.630	30	1	JFEF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C#N)cc1	100406081	DEICWEOUUHPMHI-TXTKFYIRSA-N	467.547	2.627	30	1	JFEF	
C=C1NN(C)C(=O)C[C@@]12c1cc(OC)c(OC)cc1CCN2C(=O)C(=O)c1c[nH]c2ccccc12	963809352	WHSBNGGLAYSVQY-SANMLTNESA-N	474.517	2.528	30	1	JFEF	
CCCCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21	1857601643	ZOTUVFASVBZNOR-BQYQJAHWSA-N	451.531	2.594	30	1	JFEF	
C[C@H]([C@@H]1C[C@](C)(O)[C@@](C)(O)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	2356512925	LCSLLLZIEJBJQH-TXBSBGNFSA-N	488.621	2.546	30	1	JFEF	
CCC=CCC=CC[C@]1(O)C=C(Br)C(=O)C1=C[C@@H](O)[C@@H](O)CCCC(=O)OC	2356566807	VBOZWGQLSKGGMY-UEXGIBASSA-N	457.361	2.873	30	1	JFEF	
C[C@H]1C[C@@H]([C@@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)OC(=O)[C@@H]1C	2356571322	ODFGLJQOCBLUPX-SOBGZWAXSA-N	488.621	2.546	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95728200	QCJKOGQIZFDQTI-IMWIBFENSA-N	496.583	2.892	30	1	JFEF	
Cn1cnc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@H](c4ccc(C#CC5CCCC5)cc4)[C@@H]3C2)c1	95874977	NCFVFBLTZRZDSV-KYPHJKQUSA-N	482.650	2.575	30	1	JFEF	
CCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	118930286	WVFRHWGHBZTHKF-FZNHGJLXSA-N	456.535	2.865	30	1	JFEF	
CCN(CC)CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	257420680	FWFVLWGEFDIZMJ-BURABZOJSA-N	475.626	2.674	30	1	JFEF	world
CC(C)[C@@H]1C(=O)C(C(=O)C=CC=CC=CC=CC=C[C@H]2O[C@H]3C[C@@H](C)O[C@H]3[C@@H]2O)=C(O)N1C	2356321008	GHUJEWRHDMLFCN-JOMCZQHQSA-N	455.551	2.951	30	1	JFEF	
N#Cc1ccccc1Cn1cc(CN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1	64416759	VTHLFNXSTKRTAZ-RUZDIDTESA-N	490.518	2.620	30	1	JFEF	
CCc1ncnc(-c2cc(F)c(C(=O)N3CC4(CN(C)C4)C3)c(F)c2)c1C#Cc1ccc(N)nc1	167458689	IIHZZCJOWMAYFA-UHFFFAOYSA-N	474.515	2.749	30	1	JFEF	
N[C@@H]1CCc2nc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)c(Br)n2C1	587890962	ZYTLJOJJGCTHQE-CYBMUJFWSA-N	456.171	2.936	30	1	JFEF	
C[C@H]1C[C@@H]([C@@](C)(O)[C@@H]2CC[C@@]3(O)[C@@H]4[C@@H]5O[C@@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)OC(=O)[C@H]1C	2356390182	SPZVPSAUINZULS-VQPFTUHPSA-N	488.621	2.546	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)CC(C)=CCCC(C)=CC[C@H](OC(C)=O)[C@](C)(O)[C@H]2O	2356581058	IQBWQYJKNHZZBD-SSIYGWBGSA-N	450.528	2.526	30	1	JFEF	
COc1ccc(-c2cc(N(Cc3ccc(OS(N)(=O)=O)cc3)n3cnnc3)ccc2C#N)cc1	66097917	NGRUXADTVRQEHA-UHFFFAOYSA-N	476.518	2.878	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)Cc1cccc(F)c1	95735217	HVXCQDGXUZNQFT-JXQFQVJHSA-N	483.584	2.695	30	1	JFEF	
N#C[C@@]1(c2c(F)cc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cc2F)[C@H]2CNC[C@H]21	101652589	QWFXIQVOSLOPMF-GCMIKPLOSA-N	480.450	2.998	30	1	JFEF	
COc1cc(-c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)ccc1/C=N/N1CCOCC1	1857558029	SVWPHHWYBGIGPV-ZAHDWXQSSA-N	470.501	2.629	30	1	JFEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCOCc1ccccc1)CC(=O)NO	3813622	QSONFBZTWRVCKO-PKTZIBPZSA-N	469.582	2.749	30	1	JFEF	
CC/C=C\C/C=C\C[C@@]1(O)C=C(Br)C(=O)/C1=C\[C@H](O)[C@H](O)CCCC(=O)OC	34579580	VBOZWGQLSKGGMY-YAUVGBBRSA-N	457.361	2.873	30	1	JFEF	
CCCCCCCc1nnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1	49745825	WRCPYNKCFOFQCH-OSKXVONFSA-N	471.019	2.810	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95712652	KTEWFLPIJRQSKB-DCLXLUIPSA-N	499.633	2.630	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N3C[C@@H]4CCN[C@@H]4C3)c(F)c2)c1C#Cc1ccc(N)nc1	167477641	YOJMSFZVGFZJJC-FDDCHVKYSA-N	456.525	2.656	30	1	JFEF	
C[C@@H]1OC(=O)c2c(O)cc(OCCNc3ccccn3)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	169331617	OUTAOFSQGMSHNJ-SUVYFIKWSA-N	482.533	2.724	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(C#N)cnc32)cc1N[C@H]1CC[C@H](F)C1	1772599754	FUGDNJSQRKMYJH-TXPKVOOTSA-N	469.496	2.828	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3NCCC[C@H]3C(=O)NO)cc2)c2ccccc2n1	28382637	QDMJDGKLXWJUSU-GGAORHGYSA-N	469.563	2.770	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#Cc4cccnc4)cc3)[C@H]2C1	95874528	CKCTYAWHDSXKPY-ZONZVBGPSA-N	452.558	2.941	30	1	JFEF	
COc1ccc(C(=O)/C=C/c2ccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3C)c(OC)c2)cc1	299865747	UKLKGRQDEXGZHP-WUXMJOGZSA-N	476.489	2.676	30	1	JFEF	
CC=C(C)C(=O)O[C@H]1[C@H]2[C@@H]([C@@H](OC(C)=O)[C@@H](C)C(=O)[C@]34C[C@H](C)[C@H](O)[C@@]3(C=C(C)[C@H]1O)O4)C2(C)C	2356523278	LXAAZEDGZDPXIG-OIJZITSKSA-N	490.593	2.503	30	1	JFEF	
COCCNCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(C)Cc3ccccc3)O2)nn1	40936287	CISFWBQMNCXSOG-KZKYLIHBSA-N	467.614	2.659	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1CC(C)C	82165366	KUVWWVHZBSJKRX-XZOQPEGZSA-N	484.641	2.896	30	1	JFEF	
CC(=O)NCCS[C@@H]1C[C@H](O)[C@H](C)O[C@@H]1O[C@H]1C=CC2=Cc3ccc(CC#N)c(Cl)c3[C@]21O	2356593720	VDEAAOROPYVPJO-GGZGVTLQSA-N	491.009	2.679	30	1	JFEF	
CC(=O)[C@@H]1C[C@@H]2C[C@H]3[C@H](C[C@H]4C=C[C@H]5C=C6C(=O)N[C@H](CCCNC(=O)[C@H]5C=C[C@@H]34)C6=O)[C@@H]2[C@@H]1C	2356855452	RDOYHJYPULHXMH-PJDAGCBMSA-N	476.617	2.998	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C#N)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95703105	NEMQSWXUYXTHDP-PNLZDCPESA-N	450.539	2.709	30	1	JFEF	
COCC#Cc1ccc([C@@H]2[C@H](CO)N3CCCCN(S(=O)(=O)c4ccccc4C)C[C@@H]23)cc1	95874118	MQIXLZJMWPJVMP-GNKBHMEESA-N	468.619	2.606	30	1	JFEF	
O=C(c1ccc2nc(CCCCCC#CCO[C@H]3CCCCO3)[nH]c2c1)N1CCN(CCO)CC1	586911447	YTLXBJBPYJHVTE-AREMUKBSSA-N	482.625	2.963	30	1	JFEF	
CC(C)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)NCC#N	621428613	HSQNWIXPHAERTK-XZOQPEGZSA-N	475.549	2.786	30	1	JFEF	
COC(=O)[C@]12O[C@@]1(CC(CO)=C(C)CCC1=C[C](N)NC=C1)C(=O)c1cccc(CC(C)C)c1C2=O	2356835790	BRZISANLYXDSLL-NSOVKSMOSA-N	493.580	2.915	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)C1CCOCC1)O2	95725846	KBIHQKVBIKNCPX-REHUZNOOSA-N	485.625	2.584	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@H]1CCOC[C@@H]1F	1772653556	CJBBAOCEBITCOR-CMKODMSKSA-N	484.507	2.670	30	1	JFEF	
CC(=O)O[C@@]12[C@@H]([C@H]3C=C(CO)C[C@H]4C(=O)C(C)=C[C@H]4[C@@]3(O)[C@@H](C)[C@H]1OC(=O)C=C(C)C)C2(C)C	2356387769	HANHFLHKGWUFQU-URMCNDEUSA-N	472.578	2.903	30	1	JFEF	
CC(C)=CC(=O)O[C@@H]1C=C[C@](C)(CC[C@@H](O)C(C)(C)O)CC=C(CO)C(=O)C=C[C@@]1(C)O	2356625268	GFAQUYIQNBAVAL-KZKYLIHBSA-N	450.572	2.538	30	1	JFEF	
CCCCCCOC(=O)[C@@H](CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12	27899605	TUXHRBSZMHUPKA-HXUWFJFHSA-N	491.658	2.730	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@@](O)(COC(C)=O)CC/C=C(\C)CC/C=C(/C)[C@H]2O	169297353	KOXLNTVHCAHJPE-ICPLTMADSA-N	450.528	2.528	30	1	JFEF	
N#Cc1cc(Br)c2[nH]c(-c3nc(O)nc(O)c3I)nc2c1	587181956	JFRASTDBJIWPPU-UHFFFAOYSA-N	458.013	2.670	30	1	JFEF	
COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)O3)c1	95701796	ZUMAXLOXVUNOOH-HHJKRLRDSA-N	491.588	2.579	30	1	JFEF	
COc1ncc(-c2cc(OCCCCCC(=O)NO)c3ncnc(C)c3c2)cc1NS(C)(=O)=O	1857534390	HQINDCMHBMVZDN-UHFFFAOYSA-N	489.554	2.825	30	1	JFEF	
CC(=O)OC[C@]1(C)[C@H](OC(C)=O)CC[C@]2(C)C(CC[C@](C)(O)CCO)=C(C)C(=O)[C@@H](OC(C)=O)[C@H]21	2356628546	XMJCMUGHDGHZBN-UQSOVGGZSA-N	496.597	2.648	30	1	JFEF	
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)c(F)cc1F	14947688	CSJRQOXSENKKMU-SECBINFHSA-N	457.325	2.652	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3CNCC[C@H]3C(=O)NO)cc2)c2ccccc2n1	28374334	YCBSBKZAEBKTSY-XMSQKQJNSA-N	469.563	2.627	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)C(=O)c1ccccc1	95708794	JOAAKWMYQICDLI-DFIYOIEZSA-N	496.629	2.989	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Nc1cccc(F)c1)O2	95712274	JKTVVIIFMAUUQJ-IEGUWTFLSA-N	498.555	2.603	30	1	JFEF	
CCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@H](n2ccc(N)nc2=O)O[C@@H]1CO	145790508	PQNBHQNMIYFHSU-XYEHWOGUSA-N	453.580	2.689	30	1	JFEF	
CCCn1c(=O)c2nc(-c3cnn(CC#Cc4ccccc4C(=O)OCC)c3)[nH]c2n(CCC)c1=O	1772586558	YINJRYLEFASZJA-UHFFFAOYSA-N	488.548	2.798	30	1	JFEF	
COc1cc2nc(N3CCC[C@@H](NC4=CC(=O)c5ccccc5C4=O)C3)[nH]c(=N)c2cc1OC	1857629224	ZLHMTVZLNSBOJW-CQSZACIVSA-N	459.506	2.581	30	1	JFEF	
CS(=O)(=O)c1ccc(-c2cc(C(=O)CCCO[N+](=O)[O-])nn2-c2ccc(C#N)cc2)cc1	13560541	SHRSXGCHDJGAGS-UHFFFAOYSA-N	454.464	2.986	30	1	JFEF	
COc1ccccc1C/N=C(\O)c1c[nH]c2ccc(S(=O)(=O)N[C@H]3CCCCN=C3O)cc2c1=O	34858004	JCPWDLJBUMGCKG-FQEVSTJZSA-N	498.561	2.829	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O	95703111	RFBFKJWIMZCTJL-NXMSCROESA-N	497.617	2.862	30	1	JFEF	
COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C#N)cc1	100406078	DEICWEOUUHPMHI-VIZSFHNOSA-N	467.547	2.627	30	1	JFEF	
CC#COc1cc(-n2nnc3c(C(=O)OCC)c(C(F)(F)F)nn3c2=O)c(F)cc1Cl	103274570	JSBWWWQSTXXCGE-UHFFFAOYSA-N	459.743	2.623	30	1	JFEF	
C=CCOc1ccc(C(=O)[C@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(OC)cc2)cc1	169691324	IXUVKGBTJMQGJT-LOSJGSFVSA-N	492.572	2.934	30	1	JFEF	
O=C(NCC#Cc1ccc2ncc3[nH]cnc3c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O	204224140	AFLQIZVQTUSNSA-UHFFFAOYSA-N	470.439	2.776	30	1	JFEF	
O=c1c(/C=N/Nc2nc3c(c(N4CCOCC4)n2)CSCC3)coc2ccc([N+](=O)[O-])cc12	653899209	HLOUSZGXYQQIIN-LSHDLFTRSA-N	468.495	2.563	30	1	JFEF	
C=C1[C@H](C)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C[C@H](O)[C@H](O)C[C@H](C)CC=C[C@@H]3[C@H]1O	1534690629	AUHMOVDBATZAFV-ZBVDHQDYSA-N	492.616	2.662	30	1	JFEF	biogenic
CC1=C(C)[C@H](O)[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56CC=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)OC1=O	1857762337	XWNAKVHUFVDYOQ-VTFULNBYSA-N	486.605	2.610	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@H]1CN(C)Cc1cccc(F)c1	95734663	HVXCQDGXUZNQFT-GLDPYIMESA-N	483.584	2.695	30	1	JFEF	
COc1ccc(/C=C2\CS(=O)(=O)C/C(=C\c3ccc(OC)c([N+](=O)[O-])c3)C2=O)cc1[N+](=O)[O-]	299869390	UPRAHZCTKDUQPW-BGPOSVGRSA-N	474.447	2.985	30	1	JFEF	
CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(/C=N/N4CCN(C)CC4)c(C)c3)c(F)c2)C(=O)O1	1857548865	MWWXMNFBJOSZEX-BXPUGBIQSA-N	467.545	2.844	30	1	JFEF	
CN(C)C(=O)c1ccc(-c2ccc3nc([C@H](C#N)C(=O)NCC(=O)NC4CC4)sc3c2)cc1F	1857559053	BWDWWEPOLBQNID-QGZVFWFLSA-N	479.537	2.806	30	1	JFEF	
C[C@]12C=CC(=NOCC(=O)N3C[C@@H](O)C[C@@H]3C(=O)O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	2356765576	AKYJOMTULZVOCZ-NQEFYEAKSA-N	486.609	2.895	30	1	JFEF	
Cc1c(/N=N/c2ccc(Cl)cc2)c(C)n([C@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	31861107	YPPXRESMIKWDBD-OGXJPTKTSA-N	464.931	2.747	30	1	JFEF	
COC1=CC([C@@H]2c3cc4c(cc3[C@@H](Nc3ccc(C#N)cc3)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O	40914622	KPVHLECOCCAIJY-LVEBQJTPSA-N	484.464	2.935	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95700050	MQVORCNLQMAHNV-YDHSSHFGSA-N	476.639	2.721	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95708832	XXFQEROVZJYNRO-STWLZBDKSA-N	486.634	2.585	30	1	JFEF	
O=C(c1cccnc1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccn3)cc1)[C@@H]2CO	95875778	AZWFIUQRPLHDTE-KWXIBIRDSA-N	452.558	2.941	30	1	JFEF	
C[C@@H](NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(C(C)(C)C)ccc34)nc12)C(=O)N1CC(C#N)C1	96258690	VJDMSRHUHZQUNZ-CQSZACIVSA-N	484.564	2.909	30	1	JFEF	
Cc1cc(OCC#CC(C)(C)O)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)O[C@H]3C[C@H]32)c1	220873059	UXSPFCVHCYSGDI-KNOQFWTLSA-N	466.513	2.883	30	1	JFEF	
Cc1c[nH]c2c(/N=C(\N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)C(C#N)C#N)cccc12	169686199	VPSKDLFTAXFXMT-NRFANRHFSA-N	459.554	2.763	30	1	JFEF	
CN(C)C(=O)c1ccc2c(c1)[C@H](c1cc(B3OC(C)(C)C(C)(C)O3)ccc1N1CCOCC1)NCC2	962928827	SYMODJQYIULWAM-RUZDIDTESA-N	491.441	2.759	30	1	JFEF	
C[C@@H](C=C[C@@H](C)[C@@H](C)C(=O)O)[C@@H]1CC[C@@H]2C3=CC(=O)[C@]45O[C@@H]4[C@H](O)[C@@H]4O[C@@H]4[C@]5(C)[C@@]34CC[C@]21CO4	2356519319	WQTCLVQYDLVATO-BAPLMCKASA-N	484.589	2.906	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@H]2O[C@@]23[C@@]1(C)CC[C@@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@H]2C(C)(C)C(=O)CC[C@]12C	3978916	CDTMPWYDQKWYFT-YOHJEABQSA-N	476.566	2.992	30	1	JFEF	in-vitro
CC#CCNc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)c3ccccc3C)CC2)cc1	28861984	IHSDOJRAORURAS-UHFFFAOYSA-N	483.590	2.632	30	1	JFEF	
COc1ccc([C@@H](O)CNC2=CC(=O)c3ccn(S(=O)(=O)c4ccc(C)cc4)c3C2=O)cc1	45287982	CMYXFRWDVSVIGM-QFIPXVFZSA-N	466.515	2.628	30	1	JFEF	
O=C(NO)[C@H]1C[C@@H](n2cc(-c3ccccc3)nn2)CN1S(=O)(=O)c1ccc(Cl)c(Cl)c1	84687101	ZQYRDNFYQHYIPA-FZKQIMNGSA-N	482.349	2.762	30	1	JFEF	
COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCN(C(C)=O)CC2)c1	95580843	MDBBTAWBDWFVFK-OAQYLSRUSA-N	472.549	2.621	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)Cc1ccncc1)O2	95709711	OQUFFHAHRIXITE-REHUZNOOSA-N	450.583	2.980	30	1	JFEF	
COc1ccc(S(=O)(=O)N2CCC(CC#N)(n3cc(C(N)=O)c(Nc4ccccc4)n3)CC2)cc1	222090802	YVPWKFLOTHTOCO-UHFFFAOYSA-N	494.577	2.828	30	1	JFEF	
C=C1NC=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)C(=O)N1Cc1nc(CC)no1	587891328	YQVARZDJKOGILM-UHFFFAOYSA-N	460.321	2.588	30	1	JFEF	
N=C(N/N=C\c1ccc(-c2cn3cc(/C=N\NC(=N)N4CCCC4)ccc3n2)cc1)N1CCCC1	40496466	BDDYXBOSPRPLRF-FLZZTMJYSA-N	470.585	2.909	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)C(=O)c1ccccc1	95715860	KWVOKXPADUVRHD-KHCICDEESA-N	461.562	2.835	30	1	JFEF	
COc1ccc2c(c1)/C(=N\OC[C@@H]1CO1)c1c-2c(N2CCN(C[C@H]3CO3)CC2)nc2ccccc12	473125675	RNVKVBSOGCRCSI-UGKOOZBYSA-N	472.545	2.912	30	1	JFEF	
C=C1CO[C@]2(O)C[C@H](C)[C@@H]3C[C@H](O)[C@](C)(O)[C@H](OC(=O)CCCCCCCCC)[C@@H]3[C@@]12O	2356454357	IXJCXBMYVAABOI-MGSYNFOOSA-N	454.604	2.833	30	1	JFEF	
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](NC(=O)c2ncccc2O)c2ccccc2)CC1	13833293	GRVWQHQUUBLDEM-DHIUTWEWSA-N	484.560	2.761	30	1	JFEF	
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ncc(C#CC3CC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95701755	SVHDJHXOVPVBNZ-XCGNWRKASA-N	495.580	2.832	30	1	JFEF	
Cc1ccc(Oc2ccc(N(C[C@H](NCc3ccccn3)C(=O)NO)S(C)(=O)=O)cc2)cc1	96319064	SETBBCAYVFZDCA-QFIPXVFZSA-N	470.551	2.612	30	1	JFEF	
CC1=C[C@@H]2[C@@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@@]4(OC(=O)Cc4ccccc4)C[C@@H](C)[C@@]23O)C1=O	100309313	JAMGGIDPOXFRAM-RBNCKCCBSA-N	466.574	2.753	30	1	JFEF	
CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C#N)cn1	114686252	WDALPHNIWVTHIG-INIZCTEOSA-N	464.873	2.553	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccc(F)cc3)n2)CCN(C(=O)OCC(F)F)CC1	220954719	UPNMOPNXPQUUIW-UHFFFAOYSA-N	450.421	2.971	30	1	JFEF	
COc1ccc(OC)c2c1C[C@H](C)N[C@H]2[C@H](B1OC(=O)CN(C)CC(=O)O1)C1CCCCC1	963629139	AIBONCKOMLDARO-FOMAEQEMSA-N	458.364	2.750	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H](OC(=O)C(C)C)[C@](C)(O)CCC[C@@H](C)C(=O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356430004	BJQNXQGBVGOSIN-KXNGVSOLSA-N	450.528	2.670	30	1	JFEF	
COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O	2356491643	MKRUQZJVIBXVNG-CBJULRSBSA-N	490.637	2.986	30	1	JFEF	
O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccco2)ccc1N/N=C(/S)NCc1ccco1	13805539	YPEPVGSAMZZBGJ-UHFFFAOYSA-N	451.486	2.662	30	1	JFEF	
C#CCN(Cc1ccc2c(c1)C(=O)C[C@H](C)N2)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	13824144	ASNNGSVNOWENFH-AOMKIAJQSA-N	477.517	2.761	30	1	JFEF	
COc1cc(O)c2c(c1C(=O)NCc1ccccc1Cl)OC1=CC(=O)[C@H](C(C)=O)C(=O)[C@]12C	169723304	BQPQIYVGYSITGQ-MHECFPHRSA-N	469.877	2.875	30	1	JFEF	
N#Cc1cccnc1NCc1cccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1	587229449	GURXUDYNVCOEAZ-UHFFFAOYSA-N	481.560	2.859	30	1	JFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)CC(C)C)CC=C(C)C[C@H](OC(=O)C(=CCO)CO)[C@@H]12	2356512769	DEVZZDUZMNEGED-ADYITMSISA-N	462.539	2.551	30	1	JFEF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(C)CO)[C@@H]1CO[C@@H](C(=O)OC)[C@@H](CC(=O)OC)C(=O)OC	2356549306	YCEDLUKLAQSNAA-IQOMAZPKSA-N	454.560	2.668	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@H]2CC[C@H]1[C@@H]1[C@H](C[C@H](O)[C@@]1(O)CCNC(=N)NC)[C@@]2(C)O	2356621342	XLNMQNXWSSPYRE-QNAGXWEKSA-N	480.653	2.926	30	1	JFEF	
O=C(NO)c1cnc(N2C[C@H]3[C@H](NCc4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@H]3C2)nc1	101928432	KNZZWUFKPMPPNK-FICVDOATSA-N	461.366	2.858	30	1	JFEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCOCC2)cc1NS(=O)(=O)c1ccccc1F	169697477	YRYGJSPEQJFDNV-UHFFFAOYSA-N	467.526	2.665	30	1	JFEF	
O=c1c(/C=N/Nc2nc(N3CCOCC3)c3ccsc3n2)coc2ccc([N+](=O)[O-])cc12	299855306	AXAQWRBRCXUTNW-UFFVCSGVSA-N	452.452	2.989	30	1	JFEF	
Cn1c(=O)n(CCC(C)(C)O)c2cc(N=c3[nH]c(N4CCC[C@@H](C#N)C4)ncc3Cl)ccc21	1857566207	OJWXEUBUPGPNEN-HNNXBMFYSA-N	469.977	2.850	30	1	JFEF	
N#Cc1ccc2cccc(NC(=O)[C@]3(O)CC[C@H](NCc4cc5c(cn4)OCCO5)CC3)c2n1	146607433	SFYITKLJCBXUEI-CKQQTVSASA-N	459.506	2.675	30	1	JFEF	
CO[C@H]1/C=C\CC/C=C/C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O	169356804	LQVKRWFHOOILCY-SXFVOHGMSA-N	487.593	2.967	30	1	JFEF	
C[C@H](CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)[C@](C)(CO)[C@@H]1C[C@H]3O	257517429	PWSMDKBWXADYJS-YLBNGPPKSA-N	476.610	2.899	30	1	JFEF	endogenous,in-man
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@H]1COCC1(F)F	1772598824	GYYUPSNZRMJWBT-MSOLQXFVSA-N	488.470	2.577	30	1	JFEF	
O/N=C(\c1cn(-c2ccccc2)nn1)c1ccc(C/C(=N\O)c2cn(-c3ccccc3)nn2)[nH]1	1857655404	NERJFUYNXVFTGP-BZUKKUDCSA-N	453.466	2.824	30	1	JFEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@](C)(O)[C@@H]3C4=C(O[C@]23[C@H](O)O1)[C@H](C)[C@H](C)OC4=O	2356322947	DRXHCNPRWVOWLR-UABZUCJSSA-N	450.915	2.869	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1C(C)=C[C@]23O[C@]2(C[C@H](C)[C@@H]3O)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@H]1OC)C2(C)C	2356427454	BIIDYFNATFTPQL-JYEIAXGZSA-N	462.583	2.586	30	1	JFEF	
COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)NO)cc1	29127881	RVZYPCNWXCGBGD-INIZCTEOSA-N	491.331	2.609	30	1	JFEF	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2cc(Br)ccc12	82154888	IGRMDRYWKAMMRV-QGMBQPNBSA-N	452.290	2.968	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(C)cc(C)c2NC(=O)[C@H]1C(C)C	82165420	PQQPMCMFWSLDKO-JTHBVZDNSA-N	470.614	2.506	30	1	JFEF	
N#CCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)CCNC(=O)OCc1ccccc1	82210637	VUWPUHUSCMTHQS-GOTSBHOMSA-N	484.597	2.899	30	1	JFEF	
CCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)C[C@@H]1CNC1CC1	653765574	CBSNTAOYDWOWLR-DKCJCESVSA-N	490.507	2.711	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)CC(C)=C1[C@H](OC(=O)C(C)=CC)[C@@H]3O[C@@]3(C)[C@@H]12	2356287985	TWIYPAHWGBDIKN-DSVIJALMSA-N	458.507	2.559	30	1	JFEF	
C=C1CO[C@]2(O)[C@@H]1C[C@]1(C)[C@H](C)CC[C@H](OC(=O)[C@](O)(CO)C[C@H](C)C[C@H](C)CC)[C@]13O[C@@H]23	2356638637	MMGJJGNQFININV-KGMNOIRFSA-N	466.615	2.953	30	1	JFEF	
C=C1[C@H](O)[C@H]2[C@@]3(C)CC[C@@H](OC(C)=O)C(C)(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@H]2C(=O)O[C@@H](C)C(=O)[C@]12C	2356808723	ZCWNEJRDYFTTHU-KBCNPWOHSA-N	462.583	2.815	30	1	JFEF	
CNC[C@@H](C)CCCCCC(=O)CC(=O)C=C(CO)c1cc(OC)c(O)cc1CC1=CN[C@H](N)C=C1	2356873891	YJXWUVJJJPDWKX-VKGTZQKMSA-N	499.652	2.981	30	1	JFEF	
COc1ccc(/C(O)=C2/C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	103731998	CUQBEPDEURUKTL-FEYWKWKCSA-N	466.534	2.848	30	3	JFEF	
CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)c3ccc4ccccc4c3)S(=O)(=O)[C@@H]12	27317611	IDLCVXBOHGAZFT-HARLFGEKSA-N	471.531	2.824	30	1	JFEF	
O=C1/C(=N\NC(=S)NC2CCCCC2)c2cc(OC(F)(F)F)ccc2N1CN1CCOCC1	40405039	AUUPVMYCDVPORP-ITYLOYPMSA-N	485.532	2.722	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C	95731242	RTCSRSPLRRSOHD-MZLICYQSSA-N	484.618	2.723	30	1	JFEF	
O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#Cc4cccnc4)cc3)[C@@H]2C1	95797152	RFRREKCMRAAOSC-GNKBHMEESA-N	470.504	2.824	30	1	JFEF	
CN1CCN(C(=O)c2cc(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cs2)CC1	220833616	NGMZWVPZCPOOFW-UQWVPHONSA-N	495.624	2.633	30	1	JFEF	
CC[C@H]1O[C@H]1[C@H](O)[C@@H](C)/C=C/C=C(\C)[C@@H]1OC(=O)C[C@H](O)CC[C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]1C	255253906	OJIGYIUKZGGREW-IFIPDPEVSA-N	494.625	2.995	30	1	JFEF	
CNS(=O)(=O)c1ccc(-n2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cn2)cc1	587897216	UZEWWDCHZOQVTE-UHFFFAOYSA-N	477.373	2.798	30	1	JFEF	
C[C@H]1[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@@H](C)C(=O)[C@@H](CO)CC=C[C@H]3[C@H]2O[C@@]12C	2356689369	GLCQILWZXNNVNR-ZZLDXDIFSA-N	481.589	2.603	30	1	JFEF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNc3ccc(C(N)=O)cc3)C(=O)C[C@@H]1C)C2=O	2356765676	IOQABIFNXMKDMH-APXPCNQMSA-N	484.892	2.944	30	1	JFEF	
CCOC(=O)n1cncc1C[C@H](NC(=O)Cc1c(C(=O)C=C(C)C)[nH]c2ccccc12)C(=O)OC	31904944	PUABESCNNBSDMO-FQEVSTJZSA-N	480.521	2.961	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1cccnc1)O2	95709028	GLLAPJCJHMCGHM-NMMYMHLASA-N	478.593	2.549	30	1	JFEF	
N#Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@@H]34)cc2)cc1	95869540	RMVDBQQNGDKCGS-OARDWFSCSA-N	451.526	2.965	30	1	JFEF	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@H](O)C[C@]21C	253637175	RWPMKFVXMVWXCI-LQKAEFCMSA-N	454.510	2.639	30	1	JFEF	
CCO[P@](C)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO	1857546323	UFKOKOOBHYFYGR-MHZLTWQESA-N	465.220	2.889	30	1	JFEF	
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2OC(=O)NC(C)(C)C	1857647502	VKBWHJHCRSIDHZ-BWRTYORGSA-N	459.539	2.636	30	1	JFEF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@]3(O)CC[C@@]12C	2356537766	FTLSNJYQNPACDY-GLTJWOQISA-N	462.627	2.803	30	1	JFEF	
CCN(CC)CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	2356675806	FWFVLWGEFDIZMJ-GWSOHCFRSA-N	475.626	2.674	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)C[C@H](O)[C@H]3[C@@H](CC[C@H]4C[C@@H](O)CC[C@@]43C)[C@@]23O[C@@H]13	2356834765	KEPALNVGBPKRJF-FAXOMBNZSA-N	458.551	2.771	30	1	JFEF	
COc1ccc(Cc2nc(/N=C3\NC(=O)N(C)C3=O)n(C)c2Cc2ccc(OC)c(O)c2)cc1	14611944	ZTINURUARMNVOJ-UHFFFAOYSA-N	463.494	2.536	30	1	JFEF	biogenic
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H](O)[C@]1(C)CC[C@@H](O1)[C@@](C)(OC(C)=O)CCC[C@H](C)[C@H]2OC(C)=O	40393971	TUPKWCKPSBAMQW-GOQBIBFSSA-N	452.544	2.846	30	1	JFEF	
CC(C)(C#N)c1cnc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(=O)NC3(C#N)CC3)CC2)s1	84672079	GVFZKOCFOOBUQV-IAGOWNOFSA-N	454.600	2.572	30	1	JFEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCCC3)cc1)[C@@H]2CO	95795163	LTPPVAHCAPZBBO-CERRFVOPSA-N	457.574	2.754	30	1	JFEF	
N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CC[C@@H](O)CC3)n2)CC1	100628665	WMOAJNNZXGCJHX-WGSAOQKQSA-N	459.554	2.698	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H](O)C5=CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	238747202	IBJZGHYOMSKIJB-BVCZHSDASA-N	486.605	2.514	30	1	JFEF	
C[C@H]1C[C@@]2(Cc3ccc(C#N)cc3[C@]23NC(=N)N(CC2(F)CCOCC2)C3=O)C[C@@H](C)[C@@H]1O	473198635	TUGJCDOGUMSLMM-AVURNEHWSA-N	454.546	2.608	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)CC(C)=C1[C@H](OC(=O)C(C)=CC)[C@@H]3O[C@]3(C)[C@@H]12	2356287988	TWIYPAHWGBDIKN-YFCIPKGISA-N	458.507	2.559	30	1	JFEF	
C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C[C@@](C)(O)[C@@H](O)CC(=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356503553	LKQNJXBAEOWNOG-PIFUWGFTSA-N	467.606	2.570	30	1	JFEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(=O)CC(C)C)CC=C(C)C[C@H](OC(=O)C(=CCO)CO)[C@H]12	2356512771	DEVZZDUZMNEGED-SRUXOGRHSA-N	462.539	2.551	30	1	JFEF	
C=CCN1C(=O)[C@@H](CC(=O)N2CCN(C(=O)c3ccco3)CC2)[C@]2(C(=O)OCC)CCCCCC=C12	203464845	FOTRPPHCZSZUAJ-NFQMXDRXSA-N	497.592	2.996	30	3	JFEF	
C#CCOc1ccc(CCNC(=O)[C@@H](NS(=O)(=O)N(C)C)c2ccc(C(C)C)cc2)cc1OC	29126492	JIAVORFYNOPBBV-DEOSSOPVSA-N	487.622	2.627	30	1	JFEF	
C#CCn1cc(C(=O)N[C@@H](CC(=O)Nc2ccccn2)c2ccccc2)c(=O)c2cccnc21	43059562	HAJINSKYYXITJS-NRFANRHFSA-N	451.486	2.925	30	1	JFEF	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(O[C@H](CCN)c3ccccc3)cc21	49785711	NLAQVSZYBUGULE-GOSISDBHSA-N	461.526	2.675	30	1	JFEF	
CO[C@H]1/C=C/CC/C=C/C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O	58583236	LQVKRWFHOOILCY-BWJLEZRPSA-N	487.593	2.967	30	1	JFEF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@@]2(O)[C@@H](C=C(CO)C[C@H]3C(=O)C(C)=C[C@H]32)[C@@H]2C(C)(C)[C@]12OC(C)=O	96906138	KFNWMXLJLRPJCL-WYEIHJKRSA-N	472.578	2.903	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H](C)[C@@H]3[C@H]4CC(=O)[C@@]3(CC[C@H]12)[C@@]1(C4)C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@@H]21	103584057	GUIWOOAVYAIFNX-IYQRQNAMSA-N	494.584	2.800	30	1	JFEF	biogenic,in-vitro
COC(=O)[C@H]1OC(=O)[C@H]2O[C@]23[C@@]1(C)CC[C@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@H]2C(C)(C)C(=O)CC[C@@]21C	169303857	CDTMPWYDQKWYFT-HKNNTIJPSA-N	476.566	2.992	30	1	JFEF	
C=C1C(=O)[C@]23[C@H](O)C[C@H]4C(C)(C)[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]4(C)[C@H]2CC[C@@H]1[C@H]3OC(C)=O	238733156	STGHKRVRVKZACG-UOFRYFFGSA-N	476.566	2.750	30	1	JFEF	
CN(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1	1772611555	FFQAZZWXNIAWGV-UHFFFAOYSA-N	452.555	2.963	30	1	JFEF	
COC(=O)c1ccc([C@H]2/C(=C(/O)c3ccc(Cl)cc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	102700005	AIOCNYOQJVVAJT-RPDCRHTASA-N	489.933	2.735	30	3	JFEF	
N=C(NN=Cc1ccc(-c2cn3cc(C=NNC(=N)N4CCCC4)ccc3n2)cc1)N1CCCC1	27436400	BDDYXBOSPRPLRF-UHFFFAOYSA-N	470.585	2.909	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@@H]1CC(C)C	82235807	GKWZEGHHQCWDRK-VXKWHMMOSA-N	470.614	2.587	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95699289	NHNAKVCBFPADLA-MSYCTHLASA-N	470.614	2.893	30	1	JFEF	
O=C(Cc1ccccn1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCC4CCCC4)cc3)[C@@H]2C1	95795443	NAUONXSUQMPPJH-VBOOUTDYSA-N	457.574	2.754	30	1	JFEF	
C=C1C[C@@H]2C(=O)N(Cc3ccccc3)C(C(=O)OCC)(C(=O)OCC)[C@@H]1N2C(=O)OC(C)(C)C	101766552	BQYWXIXYGJWIGM-RTBURBONSA-N	472.538	2.828	30	1	JFEF	
Cc1ncc(C#Cc2c(C)ncnc2N2CCCOCC2)cc1NS(=O)(=O)c1ccccc1	149142071	HCOOUPIMQRIISK-UHFFFAOYSA-N	463.563	2.916	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@@H](n3cc(COc4ccccc4C)nn3)CC(=O)[C@@]21C	169349674	NHCKIURKXPZCGN-HLYWBWRHSA-N	451.523	2.945	30	1	JFEF	
CO[C@@H]1[C@H](C)O[C@@H](OC[C@@]23C[C@@H]4[C@@H](C)CC[C@@H]4[C@@]4(C#N)C[C@@H]2C=C(C(C)C)[C@]43C(=O)O)[C@@H](O)[C@@H]1O	169359653	AFOUVXGKYMQQDN-SIGMVJGQSA-N	489.609	2.734	30	1	JFEF	
N#Cc1ccc(CC(=O)Nc2cncc(C(=O)c3cn(C4(CO)CC4)c4ncncc34)c2)cc1	169708034	HZVSUVLIOQQKBD-UHFFFAOYSA-N	452.474	2.592	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@@H](OC(=O)[C@@]4(C)O[C@@H]4C)[C@@H]12)[C@@H](OC(=O)/C(C)=C\C)[C@H]1O[C@@]31C	523041834	TWIYPAHWGBDIKN-ZNEBYAAESA-N	458.507	2.559	30	1	JFEF	biogenic
C[C@H]1CCC(=O)O[C@@]23C(=O)N[C@@H](Cc4ccccc4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3/C=C/C[C@@H](CO)C1=O	40955631	GLCQILWZXNNVNR-HYVSIGQMSA-N	481.589	2.603	30	1	JFEF	
NCCCN(CCCN1CCN(CCC/N=C2\C=CN[C@H]3C=C(Cl)C=C[C@@H]23)CC1)CC1CC1	169347484	PUESEECPRDAWBD-HLJKJPHUSA-N	475.125	2.680	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)[C@H](O)C[C@@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@]23O[C@H]13	255214401	GZNLDYYHFCFJOU-KIWSBMKASA-N	458.551	2.771	30	1	JFEF	
CNC(=O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(C#N)cc3)Oc3cc(Cl)cnc3[C@]2(O)[C@@H]1O	1911578631	VBZNODQSEXNMHA-ZACHVALMSA-N	461.905	2.603	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56CCCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356514845	OILCCDVXJXTPHF-BBVUZWMESA-N	488.621	2.978	30	1	JFEF	
CC[C@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	11688094	SOYUHVYESKJSEU-ZEWNOJEFSA-N	458.580	2.576	30	1	JFEF	
O=C(Nc1nc(C2(C(=O)NO)CCOCC2)cs1)c1cccc(COc2ccccc2)n1	28462811	AUQTVROETRNZQS-UHFFFAOYSA-N	454.508	2.923	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c1ccccc1)O2	95714124	KGVUWEXAXXKJAO-JXALWOEJSA-N	499.633	2.774	30	1	JFEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCN(Cc2cccc3ccnn23)CC1	220983811	FEKGWSJXCSYNFR-UHFFFAOYSA-N	473.516	2.812	30	1	JFEF	
CC1(C)OB(c2ccc3ncc([C@H]4N[C@@H](C(=O)O)Cc5c4cnc4ccccc54)n3c2)OC1(C)C	963231937	SJCMPBYZDYQGGY-OFNKIYASSA-N	470.338	2.870	30	1	JFEF	
C=C1CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)[C@H](O)C=C(COC(=O)C[C@](C)(O)CC(=O)O)CC[C@H]1O	2356537109	ICNPMMJYCAZGAD-UCPMNHSUSA-N	482.614	2.727	30	1	JFEF	
CC(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@@H]2[C@H](C)[C@@H](C)O)C(=O)[C@H]1O	2356715546	KYBYRSYYFWFXDN-LENOUTTBSA-N	498.613	2.801	30	1	JFEF	
CS(=O)(=O)CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(C#N)cc3)c3c(F)ccc(F)c3OC[C@@H]12	95595877	MLWGZDGBSJDMEV-BPXKWBHBSA-N	497.541	2.738	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95700152	SBDLUZBQAYPVPX-KNKQGSTJSA-N	479.643	2.513	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(-c3cccc(C#N)c3)cnc2O[C@@H]1CN(C)Cc1cncnc1	95703234	FQVLGWQHTQSKDH-XHNVNVPESA-N	486.576	2.762	30	1	JFEF	
CC(C)CC#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95709011	ULPCDSVHKGXFGC-MZKRTTBSSA-N	493.670	2.903	30	1	JFEF	
CCCNC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95730983	YVWHEBSLRQSAGP-IUKKYPGJSA-N	479.581	2.892	30	1	JFEF	
O=C(NO)[C@@]1(NS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)C[C@@H]2CC[C@H](C1)O2	100880330	SOOSDOUTIZJYOW-YRWFTTLQSA-N	452.916	2.996	30	1	JFEF	
CC(C)CC(=O)OCC1=CO[C@@H](OC(=O)CC(C)C)[C@H]2C1=CC(=O)[C@@]2(O)COC(=O)CC(C)C	238789221	MRPSUOHFAHSYOP-DSITVLBTSA-N	480.554	2.851	30	1	JFEF	
CC[C@@H]1O[C@@H]1[C@H](O)[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@@H](OC(C)=O)C=C[C@@H]1C	2356444198	OJIGYIUKZGGREW-IRXVSTEGSA-N	494.625	2.995	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@H]2CO[C@]3(O)C[C@H]4[C@@H](C[C@H](O)C5=CC=CC(=O)[C@@]54C)[C@@H]4CC[C@]2(O)[C@]43C)C1	2356527956	PXDXIMCPTJCYRN-LIGIAYIUSA-N	484.589	2.593	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccccn1	95700452	KEFPQPAHFPIWDP-UZINWLIJSA-N	498.583	2.869	30	1	JFEF	
CCCCCCCCCCCCc1cn(Cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2N)nn1	96917297	GMJFYYGEUWGWPN-BHDDXSALSA-N	476.622	2.569	30	1	JFEF	
C[C@@H](OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CC1)C1CC1	219281994	RKEXAGNBPAEFEV-CQSZACIVSA-N	455.494	2.900	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N[C@@H](CCC(N)=O)C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	2356740909	UFLLAIAWPSWXOC-SAHKLXHQSA-N	489.613	2.518	30	1	JFEF	
N#C[C@H](c1ccncc1)N1CCN(C(=O)CNC(=O)C(c2ccccc2)c2ccccc2)CC1	13729326	IPOCEWGZFJGJBN-XMMPIXPASA-N	453.546	2.739	30	1	JFEF	
COc1ccc(S(=O)(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c(C(=O)NO)c1OC	26497747	QTBRRNPXGRIPDP-UHFFFAOYSA-N	470.931	2.708	30	1	JFEF	
O=C(c1ccc2c(c1)OCO2)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO	95664885	CXSCECFDZAAHBJ-QSEAXJEQSA-N	472.541	2.768	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)CCN1CCCCC1)O2	95735771	VKSOWNIUNHUMMN-RQTOMXEWSA-N	498.668	2.788	30	1	JFEF	
O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC4CCCCC4)cc3)[C@@H]2C1	95795166	LTPPVAHCAPZBBO-OARDWFSCSA-N	457.574	2.754	30	1	JFEF	
C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3nc(C#N)c(C#N)nc3[nH]2)C[C@@H](C)O1	586969452	KYYMSTSQYCCBPQ-CHWSQXEVSA-N	457.523	2.945	30	1	JFEF	
COc1cc(C=O)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1OCC(=O)N(C)C	587877346	FZCDUUZUYLRUEF-UHFFFAOYSA-N	477.344	2.992	30	1	JFEF	
Cc1cc2c(cc1O)[C@@H](c1ccc(B3OC(C)(C)C(C)(C)O3)cc1N(C)C)N[C@H](C(=O)O)C2	963492592	RWVWAPOVHNPKTQ-SIKLNZKXSA-N	452.360	2.754	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@@H](O)[C@]34CC[C@H]5[C@H]([C@@H]3CC[C@H]24)[C@@H](O)C=C2[C@@H](O)C=CC(=O)[C@@]25C)C1	1857539393	XNHHHDWDVNZCPD-NBHXZJRCSA-N	484.589	2.591	30	1	JFEF	
Cc1ccc(N=C2N[C@H]3[C@@H](S2)[C@H](C(=O)NCc2cccs2)C[C@@H](O)[C@H]3O)cc1Cl	2356808857	AKSIMNFERDZFHL-FGTAOJJYSA-N	452.001	2.829	30	1	JFEF	
O=C1/C(=N\NC(=S)Nc2ccccc2)c2cc(OC(F)(F)F)ccc2N1CN1CCOCC1	40918508	XPSKWSZQSDZZCD-ITYLOYPMSA-N	479.484	2.912	30	1	JFEF	
CN(C)c1ccc(NC(=O)[C@H](CSCCCC(=O)NO)NC(=O)c2ccc(N(C)C)cc2)cc1	64541146	IQZPVQCMOAFVJC-NRFANRHFSA-N	487.626	2.575	30	1	JFEF	
C=C1[C@H]2C[C@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@@]3(C[C@]5(OC(=O)c2ccc(OC)cc2)[C@H]67)[C@@H]1O	101127610	WGDLYNPEVXAGLZ-JPVJPWBFSA-N	463.574	2.987	30	1	JFEF	
CCCCCCC[C@H](C(=O)NCCN1CCOCC1)N1CC(=O)Nc2cccc(Cl)c2C1=O	104360783	MCRHTMHUINXFPC-HXUWFJFHSA-N	479.021	2.912	30	1	JFEF	
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3CCNC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	28354539	VTKKCTKODCNOOX-JTSKRJEESA-N	469.563	2.627	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3cccnc3)cnc2O[C@@H]1CN(C)Cc1ccncc1	95699902	FZYGVVWLLPUFTP-LZCXECNNSA-N	485.588	2.624	30	1	JFEF	
CC(C)CC(=O)O[C@H]1OC=C(COC(=O)CC(C)(C)O)C2=C[C@@H](OC(=O)CC(C)C)[C@]3(CO3)[C@@H]21	100777240	QHYRSOLVOPZTHU-ZQJMJJNQSA-N	480.554	2.803	30	1	JFEF	endogenous,in-man
O=c1cc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(C#Cc3ccncn3)ccc1-2	1772635238	ZBAJNSYGDXMTRM-QFIPXVFZSA-N	464.481	2.875	30	1	JFEF	
CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NO)cc2)cc1	1857633962	WWCLIIDYSGNTQD-UHFFFAOYSA-N	460.534	2.830	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CCC3=C4CC[C@]5(O)[C@H](O)C=CC(=O)[C@]5(C)[C@H]4CC[C@@]32C)C1	2356542961	HEDJQUGJAAFDJP-HYNGDQDKSA-N	486.605	2.658	30	1	JFEF	
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccoc3)nc2)C(=O)O)CCCC1	13859918	RZYLCMPHDBQWCN-MOPGFXCFSA-N	459.568	2.837	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccccn1)O2	95699895	LFAMJYKWWBHGNU-MZLICYQSSA-N	450.583	2.836	30	1	JFEF	
Cn1nccc1[C@@H](O)c1c(C(N)=O)nc2n1C1CC(C1)c1cc(F)c(C#CC3(O)CCCC3)cc1-2	219511950	FDQJGGADZKROJZ-AZGABAMRSA-N	475.524	2.692	30	1	JFEF	
C=CC(=O)N1C[C@@H](n2cc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C[C@H]1c1nnco1	225151449	WISXJFMZEPSSAV-PXNSSMCTSA-N	485.504	2.514	30	1	JFEF	
C#CCNC(=O)CN1C(=O)[C@]2(CC(=O)c3ccc(O)c(CCC)c3O2)c2cc(Cl)ccc21	587459419	DESQLNDSKYTMEK-DEOSSOPVSA-N	452.894	2.955	30	1	JFEF	
N#CCc1ccc([C@@]2(c3ccccc3F)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)s1	963215521	AYAZVVXNCPIPPV-JXQFQVJHSA-N	461.522	2.726	30	1	JFEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2n1cc(-c2ccccc2)nn1	1857541080	MFSYUNLUSSXFIT-WEHUTMGNSA-N	491.588	2.515	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4[C@@H](O)C=C5CC=CC(=O)[C@]5(C)[C@H]4CC[C@]23C)C1	1857643612	ZPQINAJJLUVHTB-NDBONZKESA-N	486.605	2.514	30	1	JFEF	
COC/C=C/C1=CC2=CC(=O)[C@](C)(OC(=O)c3cnc4ccccc4n3)C(=O)C2=CN1CCOC	13816829	UBJKPKOOEDJLNM-HWMYGDGXSA-N	475.501	2.556	30	3	JFEF	
CC(C)[C@@H](NC(=O)[C@@H](Cc1ccccc1)[C@@H](C)S)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	28022858	LCNWKJSQAZGQOZ-YPVJZLTNSA-N	472.607	2.822	30	1	JFEF	
CNCOc1c2cc(cc1OC)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	85626666	QDTGRDIJGVXDPS-HXUWFJFHSA-N	453.535	2.758	30	1	JFEF	biogenic,in-vitro
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2O[C@H]1CN(C)C	95665089	IUPPFUCIUQRVQC-PNCHPQGNSA-N	460.571	2.556	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@@H]1CN(C)CC1CCCCC1	95703247	PFFMDVLFLZXIRO-PWSZPPJVSA-N	457.615	2.546	30	1	JFEF	
COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccc(C#N)cc1	169353415	DEICWEOUUHPMHI-ZRCGQRJVSA-N	467.547	2.627	30	1	JFEF	
COc1cccc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)nn2)c1	219321025	BVKSOIQSAWREHK-YDLHNXBPSA-N	460.513	2.773	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)C1CCC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95701666	SORAKSLUMICNPC-YYDVJCTNSA-N	476.639	2.721	30	1	JFEF	
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@@H]1CN(C)CC1CCOCC1	95710173	HTUSBOZARLPSMZ-WZOHSFFVSA-N	490.666	2.575	30	1	JFEF	
CC(C)(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(C#N)cn3)c2)c2cnc(N)nc21	169708039	FLORASYUXJBGTC-UHFFFAOYSA-N	454.494	2.842	30	1	JFEF	
C=C[C@]1(C)CC(=O)[C@]2(O)[C@@](C)(O1)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C(C)(C)CC[C@@H](OC(C)=O)[C@]12C	238751709	UVRUOGMAOOKEHN-VVTBXNFISA-N	494.581	2.662	30	1	JFEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/N)c4ccc(C)cc4)CC3)cc21	1911577943	MKZQBUWEAWGSON-HFTWOUSFSA-N	465.529	2.652	30	1	JFEF	
C=C1[C@H]2C[C@]3(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]2(C)CC[C@H]1O	2356421436	KJVAMHNZXLWKTC-XPZAETLUSA-N	478.582	2.996	30	1	JFEF	
C=C(C)[C@@H]1CC[C@]2(C)CCC[C@](C)(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)[C@@H]2C1	2356430072	DYEGAZNMBIYWDG-CAKDTCNOSA-N	471.602	2.791	30	1	JFEF	
C=C1C[C@@H](O)[C@H](O)C(=C)CC[C@@H]2C([C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)=CO[C@H](OC(C)=O)[C@H]12	2356654781	KBKLBYIJUCULTB-ZQBUHHIVSA-N	492.565	2.870	30	1	JFEF	
COc1ccc([C@H]2CNC3=C2C(=O)c2c(c(CCN)cn2S(=O)(=O)c2ccc(C)cc2)C3=O)cc1	45299948	MGMKLDYLXSWHEQ-HXUWFJFHSA-N	491.569	2.563	30	1	JFEF	
N#Cc1cccc(-c2c[nH]c3ncc(-c4cnc(N)c(NS(=O)(=O)N5CCOCC5)c4)cc23)c1	64559359	IBAMECGTYLMMGQ-UHFFFAOYSA-N	475.534	2.735	30	1	JFEF	
Cn1cnc(S(=O)(=O)N2CCCCN3[C@@H](CO)[C@@H](c4ccc(C#CC5CCCC5)cc4)[C@@H]3C2)c1	95874978	NCFVFBLTZRZDSV-GNKBHMEESA-N	482.650	2.575	30	1	JFEF	
CC(C)=CC(=O)O[C@@H]1/C=C/[C@@](C)(CC[C@@H](O)C(C)(C)O)C/C=C(\CO)C(=O)/C=C\[C@@]1(C)O	169292362	GFAQUYIQNBAVAL-YIDXUFHLSA-N	450.572	2.538	30	1	JFEF	
CO[P@](C)(=O)N1CCC[C@H](N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)C1	1857563530	MYFFQYCFMVTFQJ-IFHZELBCSA-N	491.258	2.987	30	1	JFEF	
C=C[C@]1(C)CCC2=C([C@H](O)C(=O)[C@H]3[C@@]24C[C@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C)[C@@H]1O	2356335249	WUGBPACJIDFLLB-SJMSYXOCSA-N	460.567	2.737	30	1	JFEF	
CC=CC=CC(=O)[C@]12C(O)=C(C)C(=O)[C@](C)(O)[C@H]1[C@H]1C(=C(O)C=CC=CC)C(=O)[C@@]2(C)C(=O)[C@@]1(C)O	2356501490	CDXVBNMKICCDER-CCCPLFPKSA-N	496.556	2.939	30	1	JFEF	
CC=CC=CC(=O)[C@@H]1[C@H]([C@]2(C)OC(=O)[C@@H](C)C2=O)[C@H]2C(=C(O)C=CC=CC)C(=O)[C@@]1(C)C(=O)[C@@]2(C)O	2356869167	XIVPLYNIHJQILK-FYWJKDBZSA-N	496.556	2.924	30	1	JFEF	
CCCCO[C@H]1C[C@H](C(=O)NCCC#N)N(C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)C1	82198831	LALZJBZHINAEER-FDFHNCONSA-N	470.570	2.604	30	1	JFEF	
CC(C)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	255259361	PJYYBCXMCWDUAZ-DVDKCPNASA-N	464.643	2.739	30	1	JFEF	
C=CCN=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NCc1ccco1	2356308799	ZMHQGNIMTSVOHP-SGVTYTJESA-N	459.612	2.878	30	1	JFEF	
C[C@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCN=C(N)N)C[C@@]1(c1cccc(O)c1)C2	27108808	CANLYCCFEOWQDM-ZQZZXFAYSA-N	463.626	2.525	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)C1CC1	95714843	AGTKYMGAJCQBPX-UMEGOILYSA-N	496.629	2.723	30	1	JFEF	
O=C1[C@H]2[C@H](C(=O)N1OS(=O)(=O)c1ccccc1)N(Cc1ccccc1)C(=O)N2Cc1ccccc1	102968624	ZNQXPIBRCRGKBW-FGZHOGPDSA-N	491.525	2.551	30	1	JFEF	
O=C1C(Cl)=C(NCc2cn(CCCCN3C(=O)c4ccccc4C3=O)nn2)C(=O)c2ccccc21	103267516	ZMDPOHWNZLDPLZ-UHFFFAOYSA-N	489.919	2.974	30	1	JFEF	
CN1c2ccccc2[C@@]23C[C@H]4C(=O)N5[C@H](C[C@]6(C)c7ccccc7N(C[C@]7(C)O[C@@H]7C2)[C@H]56)C(=O)N4[C@H]13	2356438687	PDJPTLULWLWJLP-LLAXUYRZSA-N	482.584	2.581	30	1	JFEF	
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CC(F)(F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	2356487386	YXKFATPOEMHNMJ-GRSDUMEHSA-N	470.484	2.712	30	1	JFEF	
C=C(CC[C@@H](C)[C@H]1CC(=O)[C@H]2[C@]3(O)C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@H](C)CO	44387593	MOTJMTZWHGETHI-OJLLBEGPSA-N	478.670	2.843	30	1	JFEF	
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCOCC3)c(=O)n3ccccc23)CC1	95562940	JXVLBLUZXYVJPZ-UHFFFAOYSA-N	471.561	2.661	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CC1CC1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95700057	MQVORCNLQMAHNV-YCRNBWNJSA-N	476.639	2.721	30	1	JFEF	
C=CCOc1ccc(C(=O)[C@@H]2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(OC)cc2)cc1	169691325	IXUVKGBTJMQGJT-RPBOFIJWSA-N	492.572	2.934	30	1	JFEF	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](C3=CC(=O)O[C@@H]3O)C[C@H]3O[C@]321	255207639	DTCRNNQJLPCGCO-LRONCGEBSA-N	454.519	2.934	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@]13C(=O)C[C@@H](C[C@]14C(=O)O[C@@H]1C[C@H](C)[C@@H]5C=CC(=O)[C@]5(C)[C@H](O)[C@H]14)[C@@H]3[C@H]2C	2356606840	GUIWOOAVYAIFNX-COCMMCHHSA-N	494.584	2.800	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3CC3)cc2O[C@H]1CN(C)Cc1ccncc1	95725834	GBSPMNJQHJTANM-FHAGJXEFSA-N	483.634	2.744	30	1	JFEF	
N#CCC(=O)N1CCN(c2cccc3c2ccn3-c2ccnc(N[C@H]3CCC[C@@H](O)C3)n2)CC1	96173468	KMJHIEHDNXEDFZ-RBUKOAKNSA-N	459.554	2.698	30	1	JFEF	
C/C(=N\OCCO)c1ccc2nnc(Sc3ccc4ncc(CN5CCOCC5)cc4c3)n2c1	219863155	ZDXWDTGOTANJJY-OGLMXYFKSA-N	478.578	2.994	30	1	JFEF	
CO[P@](C)(=O)N1CC[C@H](N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)C1	1857560611	ZABJXVCFZXHWQG-RRCUPVIRSA-N	477.231	2.597	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2ncc(C#Cc3ccccc3OC)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95700888	TYSYYWYRZGEHPF-AXHZCLLHSA-N	479.577	2.579	30	1	JFEF	
CCCC#Cc1ccc([C@H]2[C@@H](CO)N3C(=O)CN(S(=O)(=O)c4ccccc4C)C[C@H]23)cc1	95796945	YGJZTJCUYCBWQH-TZBSWOFLSA-N	452.576	2.506	30	1	JFEF	
CC1(C)C(=O)CC[C@@]2(C)C3=C([C@@H](O)C[C@H]12)[C@@]1(C)C(=O)C[C@@H]([C@@]2(C)CCC(=O)O2)[C@@]1(C)[C@@H](O)C3=O	2356472496	ZHZRHASCKKRCIY-KPRSWCPNSA-N	472.578	2.700	30	1	JFEF	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@@H](Cc4cnc[nH]4)C(=O)N3[C@H]1Nc1ccc(Br)cc12	2356718804	GXPQEDBRIAXLLL-CIBWYJFOSA-N	470.371	2.716	30	1	JFEF	
CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1	28536944	UWRDCNVTKORVMI-VIQHRTCFSA-N	460.479	2.523	30	1	JFEF	
N#Cc1ccc(CN(Cc2cc(-c3ccccc3Cl)on2)[C@@H](CCCNC(=N)N)C(N)=O)cc1	29561555	PRFPJOJVPLHKGY-NRFANRHFSA-N	479.972	2.986	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)CC2(C(=O)NO)CCN(C(=O)C3CCCCC3)CC2)cc1	36748596	HUBYDVFNYBGAGD-UHFFFAOYSA-N	476.595	2.557	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95710428	GXYYJMXVRBAAHD-JXQFQVJHSA-N	496.583	2.890	30	1	JFEF	
CCCN(C)C[C@H]1Oc2cc(C#Cc3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95729954	OLEULROXDBOBLY-YOSAUDMPSA-N	471.623	2.592	30	1	JFEF	
COc1cccc(C#Cc2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@H]34)cc2)c1	95798134	ZGGILOYIPIIWPO-ZKKGZRQESA-N	480.564	2.835	30	1	JFEF	
C=C[C@@](C)(CC[C@@H]1[C@](C)(O)CC[C@H]2C(C)(C)CCC[C@]21C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356461224	YMTHEQVUAPPTJS-BCYYUTAQSA-N	470.647	2.521	30	1	JFEF	
COc1cccc(O)c1-c1cc(-c2cccc(NC(=O)[C@H](O)CCC(=O)O)c2)c(C#N)c(N)n1	13488192	UUWIQKFHGFUUNV-LJQANCHMSA-N	462.462	2.748	30	1	JFEF	
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccco1	13776914	GNHMOHGVWISYSN-IERDGZPVSA-N	454.527	2.662	30	1	JFEF	
CC#CCOc1ccc(S(=O)(=O)N[C@@H](Cc2c(C)n(C)c3ccc(OC)cc23)C(=O)O)cc1	40973631	YRFZCPGAWONMLD-QFIPXVFZSA-N	470.547	2.872	30	1	JFEF	
C[C@]1(c2ccc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)cc2)NC(=O)N(CC(=O)O)C1=O	587883532	NQZWDCZGLSYYEQ-HSZRJFAPSA-N	488.327	2.555	30	1	JFEF	
CC1(C)C(=O)C=C[C@@]2(C)C1=C(O)C(=O)[C@]1(C)[C@@H]2[C@@H](O)C[C@]2(C)[C@H](C3=CCOC3=O)C[C@@H]3O[C@@]321	2356451753	QOFOZYNKKVDGOZ-CUOQOIJYSA-N	454.519	2.587	30	1	JFEF	
CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@H]2C(=O)NCCC#N)cc1	4041872	UMSPNXPXUQCCTQ-PZJWPPBQSA-N	451.439	2.511	30	1	JFEF	
CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](OC(C)=O)[C@]34O[C@]3(C)C(=O)O[C@H]4/C=C(\C)CC[C@@H](OC(C)=O)[C@@]12C	169366220	GBZASDFVUGDNRC-YNPBFCSFSA-N	490.549	2.947	30	1	JFEF	
N#Cc1cccc(-c2ccc(=O)n(C[C@@H]3CN(c4ncc(-c5ccnc(F)c5)cn4)CCO3)n2)c1	299819062	CKXHXCMXDCBHLW-NRFANRHFSA-N	469.480	2.678	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1N[C@@H]1COCC1(F)F	1772598825	GYYUPSNZRMJWBT-QZTJIDSGSA-N	488.470	2.577	30	1	JFEF	
CC(=O)O[C@@H]1[C@@H]2O[C@@]23[C@@H]2CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]2C[C@@H](O)[C@]3(C)[C@@H]1c1ccc(=O)oc1	2356642434	GZNLDYYHFCFJOU-XECYHTSQSA-N	458.551	2.771	30	1	JFEF	
C=C[C@@H](O)[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O	66252555	VOCUUPXEOMTHGZ-ZRXGRRBWSA-N	463.939	2.717	30	1	JFEF	
CC(C)C[C@H](NC(=O)c1cccc(-c2ccc(S(=O)(=O)N3CCCC3)s2)c1)C(=O)NCC#N	82065564	HDMFHKNEROUIDC-IBGZPJMESA-N	488.635	2.984	30	1	JFEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC(C)(C)O)cnc2O[C@@H]1CN(C)Cc1cccc(F)c1	95735107	HVXCQDGXUZNQFT-AXHZCLLHSA-N	483.584	2.695	30	1	JFEF	
CCc1ncnc(-c2ccc(C(=O)N(C)CCN3CCCC3=O)c(F)c2)c1C#Cc1ccc(N)nc1	148563077	QWRMKJOSBQMCHJ-UHFFFAOYSA-N	486.551	2.917	30	1	JFEF	
C[C@H](C(=O)N(C)CCC#N)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)CN(C)C)nc3[C@H](C)[C@@H]2[C@H]1O	2356816327	CZZJQXDFZGNJQI-KFXBDSFSSA-N	475.659	2.704	30	1	JFEF	
CN[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C/C1=N\OCc1ccccc1	28708581	DDLZUPNDRPMGNQ-ZGTJORTRSA-N	479.512	2.940	30	1	JFEF	
C[C@H](NS(=O)(=O)c1ccc(Br)cc1)C1=CC(=O)c2c(O)ccc(O)c2C1=O	40935258	XXGQHFNSUZESDR-VIFPVBQESA-N	452.282	2.533	30	1	JFEF	
COc1cc(O)c2c(c1Br)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@@H](C)[C@H](C)OC2=O	49089540	USDHTKSIWUPLBE-LUDRFLNSSA-N	455.301	2.609	30	1	JFEF	
CCC#CCOC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(Nc2ccccc2)n1	82084451	XKZWGWHXIUQPND-GOSISDBHSA-N	460.581	2.769	30	1	JFEF	
COc1ccc(S(=O)(=O)[C@H](CCCC(=O)N2CCCc3ccccc32)CC(=O)NO)cc1OC	29393983	ALKGLLLPQJKCRV-GOSISDBHSA-N	490.578	2.891	30	1	JFEF	
CC[C@@]1(OC(=O)C[n+]2cccc(C)c2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	40864213	AEOAMEMUUKKSQX-NDEPHWFRSA-N	482.516	2.927	30	1	JFEF	
CC1(C)CC[C@H]([C@](C)(O)[C@H]2CC[C@@]3(O)C4=CC(=O)[C@H]5C[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@@]23C)O1	685935361	JWXMXJQGIRXWDG-ZZEGKDGQSA-N	462.627	2.900	30	1	JFEF	biogenic,in-vitro
CC(=CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@H](O)[C@H](O)[C@H](O)[C@]4(C)[C@@H]3CC[C@]12C	2356575546	RQKPNNORGBQNHF-MNQDQSNXSA-N	462.627	2.659	30	1	JFEF	
CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3ccnc4ccccc34)cc2)[C@@H](C(=O)NO)C1	13587715	DTKRCIBCJDXQMT-FPOVZHCZSA-N	462.506	2.742	30	1	JFEF	
CCCCO[C@H]1C[C@H](C(=O)NCCC#N)N(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)C1	82198973	VTVXEOKEYDNYFH-AYLUNBTKSA-N	459.543	2.542	30	1	JFEF	
CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95702744	JHGJIBMKUOTULO-KNKQGSTJSA-N	458.603	2.751	30	1	JFEF	
Cc1ncnc(-c2ccc(C(=O)N3CCN(C4CCOCC4)CC3)cc2)c1C#Cc1ccc(N)nc1	148596560	IWIHZDXCNSYBLL-UHFFFAOYSA-N	482.588	2.766	30	1	JFEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@@H](OC(=O)[C@H](C)CC)[C@H]1[C@@H](OC(C)=O)[C@@H]73	255271620	ULBJMFAWRDNRAM-COIXMDCKSA-N	455.595	2.932	30	1	JFEF	
CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)(C)O)C2=C[C@H](OC(=O)CC(C)C)[C@@]3(CO3)[C@@H]21	257521576	QHYRSOLVOPZTHU-KLDBBTDTSA-N	480.554	2.803	30	1	JFEF	endogenous,in-man
CCn1c(N=CN(C)C)c([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)c(O)nc1=O	587581929	JSKFIMZCEOOMPX-OXJNMPFZSA-N	450.451	2.599	30	1	JFEF	
Cc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c2nc(N3CCOCC3)cc(=O)n2c1	587890895	FTBMBXHWXMFLQM-UHFFFAOYSA-N	485.371	2.857	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)CCC(=O)NCCc1ccccn1)=C\CC[C@@]1(C)O[C@@H]21	1772606427	FMZZADMDICAXKI-GYQRZTMLSA-N	468.550	2.819	30	1	JFEF	
CCN(CC)S(=O)(=O)c1ccc(/C(O)=C2/C(=O)C(=O)N(CCOC)[C@@H]2c2ccccc2)cc1	104028293	XHQZUTNHSWRWTD-SADKCHQCSA-N	472.563	2.785	30	3	JFEF	
C[C@](Cc1ccc(OCCN2CCCCC2)cc1)(C(=O)NO)S(=O)(=O)c1cccs1	13520948	JEALYKJUQQXXBO-NRFANRHFSA-N	452.598	2.893	30	1	JFEF	
CCOP(=O)(CC(=O)N1C[C@@H](OCC2CCCCC2)C[C@H]1C(=O)NCCC#N)OCC	104570733	GSWNOHLIUMNRCQ-OALUTQOASA-N	457.508	2.849	30	1	JFEF	
CC1=C(C)[C@H](O)[C@@H]2C=CC[C@@H](C)C[C@@H](O)[C@H]3O[C@H]3C(=O)[C@]23C(=O)N[C@@H](Cc2c[nH]c4ccccc24)[C@@H]13	1534690736	DAOMSLPFWWIXQB-BNYSIRQUSA-N	490.600	2.822	30	1	JFEF	biogenic
C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCN4CCNCCNCC4)cc23)c1	1857559921	LKMYBLDTTJBUEI-UHFFFAOYSA-N	460.582	2.627	30	1	JFEF	
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)N[C@@H](C)c3nnc4ccccn34)C(=O)[C@@]12C	2356763648	PHFISFDRBPZRKJ-NRRJATNASA-N	488.500	2.962	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)[C@H](O)C[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@]23O[C@H]13	42876482	GZNLDYYHFCFJOU-QLKRLITRSA-N	458.551	2.771	30	1	JFEF	
CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ccc3cc(C#N)cnc32)cc1NC12CCC(O)(CC1)C2	1772586691	BXIUTQVZRYYZLQ-LSCLNCKRSA-N	492.555	2.990	30	1	JFEF	
COc1nc(C#N)cc2c1[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2	1911582395	FMECOZQKIKZEPQ-ZCUPJGDISA-N	482.540	2.645	30	1	JFEF	
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCNCC1	40956135	HJVDQPRJANOXIX-IVGNLCKYSA-N	468.355	2.864	30	1	JFEF	
CO[C@H]1/C=C\CC/C=C\C(=O)O[C@@H](/C(C)=C/[C@H](C)C(=O)/C=C/CC2CC(=O)NC(=O)C2)[C@@H](C)[C@@H]1O	169356802	LQVKRWFHOOILCY-HUTFOASJSA-N	487.593	2.967	30	1	JFEF	
N#Cc1ncc2nc1OC/C=C/COc1cc(OCCN3CCOCC3)c(Cl)cc1NC(=O)N2	169363494	POANVRKYMQAYOV-OWOJBTEDSA-N	486.916	2.684	30	1	JFEF	
CCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)C[C@@H]1CN	217114872	OLDHJEXGOLOTMJ-BZTCIJTBSA-N	454.861	2.563	30	1	JFEF	
C=C[C@]1(C)CCC2=C(C(=O)[C@H](O)[C@H]3[C@]24C[C@H]4C[C@@H](OC(C)=O)[C@@]3(C)COC(=O)C(C)C)[C@H]1O	2356335378	YVANLSBUDIGWKW-XWSZUWPLSA-N	460.567	2.737	30	1	JFEF	
C[C@@H]1C[C@]2(O)C(=O)[C@]3(C)[C@@H]4O[C@@H]4C(C)(C)[C@H](O)CC[C@]3(C)[C@H](O)[C@H]2[C@H]1OC(=O)c1ccccc1	2356405959	JIFJHBCUJIKSJP-CRRXJTPKSA-N	472.578	2.504	30	1	JFEF	
O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccs2)/C1=C(/O)c1ccc2c(c1)OCO2	104007349	NKQXUXJSJDQVKL-GOBJLOIFSA-N	456.520	2.621	30	3	JFEF	
CC(C)C[C@H](NC(=O)c1ccc2c(C#N)cc(C(=O)O)n2c1)C(=O)N[C@@H](CC(=O)O)c1ccccc1	28564911	BALRLUXRIVFQOY-PMACEKPBSA-N	490.516	2.986	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@@H]1CN(C)CC1CC1	95701545	FZCCENJHPHBFSI-UMEGOILYSA-N	483.634	2.592	30	1	JFEF	
CCS(=O)(=O)N1C[C@@]2(C)O[C@@](C)(C1)c1c2c(O)n(-c2ccc(C#N)c(C(F)(F)F)c2)c1O	169723837	OGQHYGZHXUFMSU-KDURUIRLSA-N	471.457	2.905	30	1	JFEF	
CC=CC=CC(=O)C1=C(O)[C@@]2(C)[C@H]3C(C(=O)CCC=CC)=C(O)[C@@]4(C)[C@H]1[C@H]1O[C@@]4(O)[C@H]3O[C@@]12O	2356428364	JLAOAMULXDSRMN-ZVLYZYBQSA-N	470.518	2.698	30	1	JFEF	
COC(=O)[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34C)[C@@]23O[C@@H]13	2356697867	UMGJKZRLZZGINX-IFMZWEFYSA-N	458.551	2.772	30	1	JFEF	
C#CCN(Cc1ccc2ncnc(S)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1	13820640	SVOPWQHENMPODP-FQEVSTJZSA-N	478.530	2.606	30	1	JFEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1cccc2c(N(C)C)cccc12	13863176	VFZIJJKDJJPVIT-HNNXBMFYSA-N	472.523	2.899	30	1	JFEF	
COc1cc(O)c2c(c1C(=O)NCc1cccc([N+](=O)[O-])c1)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C	70667233	NVBQGJPPRWCONP-XMMPIXPASA-N	480.429	2.757	30	1	JFEF	
N#Cc1ccc(OC2CCN(C[C@H](O)CNC(=O)c3c[nH]c(=O)c4ccccc34)CC2)cc1Cl	95562249	PREVLKLSVWYCAY-QGZVFWFLSA-N	480.952	2.687	30	1	JFEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O[C@@H]3CCCCO3)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	100948987	MDRKSKKGMJPGLW-VZGVZGJCSA-N	450.528	2.676	30	1	JFEF	
CC(C)(C)NC(=O)[C@@H]1CCC[N@+]12[C@@H](O)[C@H](Cc1ccccc1)NC(=O)N2Cc1ccccc1	299806886	BZBJMWKSXLFSIE-PFNDQIBQSA-O	451.591	2.950	30	1	JFEF	
N#C[C@H](CCCCN)NC(=O)c1nc2cc(CN3C(=O)CN(c4ccc(F)cc4)C3=O)ccc2o1	473131295	OBKXRCJHGHTZAL-KRWDZBQOSA-N	478.484	2.687	30	1	JFEF	
CN=c1[nH]c(Nc2cnc(C#N)c(O[C@@H]3CCCNC3)c2)ncc1-c1ccc(C(=O)OC)s1	1857556347	ISWRRJSMALZIJO-CQSZACIVSA-N	465.539	2.596	30	1	JFEF	
N[C@H](CCCN=C(NC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)C(=O)N1CCCC1	1857635355	WABCIOZBICKXQX-JOCHJYFZSA-N	495.580	2.925	30	1	JFEF	
CC=CC1=CC2=CC(=O)[C@](C)(O)[C@H](OC(=O)c3c(C)cc(OC(C)=O)cc3OC(C)=O)[C@H]2CO1	2356844631	NXLMHOLOJDQHPH-CYSDGLOUSA-N	470.474	2.738	30	1	JFEF	
COC(=O)[C@@H]1OC(=O)[C@@H]2O[C@]23[C@@]1(C)CC[C@@H]1[C@@]3(C)[C@H](OC(C)=O)C[C@@H]2C(C)(C)C(=O)CC[C@@]21C	3978395	CDTMPWYDQKWYFT-XSQAACOHSA-N	476.566	2.992	30	3	JFEF	in-vitro
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1	61927744	YWDYSYZIWIKYGX-NRFANRHFSA-N	457.939	2.739	30	3	JFEF	
C#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cc(Br)cc2C(=O)NO)cc1	13440692	JMJKKHVSMQBPSU-UHFFFAOYSA-N	453.314	2.714	30	1	JFEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCC(=O)O	64573724	RQKOGNVGQWQCKC-RPZSPBHVSA-N	464.555	2.768	30	1	JFEF	
CS(=O)(=O)C[C@H](N[C@@H](c1ccc(-c2ccc(F)cc2)cc1)C(F)(F)F)C(=O)NCC#N	621431188	BULOOCKJABPIQU-ROUUACIJSA-N	457.449	2.739	30	1	JFEF	
C[C@H]([C@@H]1C[C@@]2(C)O[C@]2(C)C(=O)O1)[C@]1(O)CC[C@@]2(O)[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356616274	VDCIPKUZTPZQCX-CXVIMQMYSA-N	486.605	2.851	30	1	JFEF	
CN(C)c1ccc(C2=NO[C@H](c3cc4c(cc3[N+](=O)[O-])OCO4)[C@@H]2C(=O)NCCC#N)cc1	4041868	UMSPNXPXUQCCTQ-TZIWHRDSSA-N	451.439	2.511	30	1	JFEF	
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)OC[C@]32CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]2C=O)[C@@H]1OC(C)=O	66258404	MSMFJFBUEIHNHZ-IUZMMDMLSA-N	490.549	2.544	30	1	JFEF	
CC(C)=CC[C@@]12OC[C@@H]3[C@@H](CN4CCOCC4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O	95591211	OKZLQEMFGUVIIO-VKXTXZSLSA-N	451.519	2.535	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O	95712137	DWRMQAPFHVFCQV-SKPFHBQLSA-N	499.633	2.630	30	1	JFEF	
CC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CCCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95726898	ZSGAUWAHPFUYPA-GLDPYIMESA-N	476.639	2.865	30	1	JFEF	
Cc1ccc(S(=O)(=O)Nc2cc(C3=CC(=O)C=CC3=O)ccc2CN2CCOCC2)cc1	1911584137	WJGKEJCJLMYTKG-UHFFFAOYSA-N	452.532	2.719	30	1	JFEF	
CCN(CC)CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO	58533779	NQUUIXIBNFFYTG-ICACTRECSA-N	461.499	2.804	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1[C@H](C)CC	82236664	IFDMXBKTOHZQNS-AGHHOFFYSA-N	491.032	2.932	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CC3CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95699322	NHNAKVCBFPADLA-YYDVJCTNSA-N	470.614	2.893	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2ccccc2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	95708797	JOAAKWMYQICDLI-RNHFSVANSA-N	496.629	2.989	30	1	JFEF	
O=C(c1ccncc1)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccn4)cc3)[C@H]2C1	95874065	AYDDHWHJBISHKO-PFBJBMPXSA-N	452.558	2.941	30	1	JFEF	
Cc1cnn(C[C@H]2CN[C@H](C)CN2CC(=O)N2CC3(Cc4ccccc4C3)c3ccc(C#N)cc32)c1	221255342	IKYKVDPBZRTUSH-PXDATVDWSA-N	480.616	2.809	30	1	JFEF	
COCCn1cc([C@]2(c3cc(F)ccc3O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(C#N)c1=O	587426269	BVVBUXIGZQVAFI-FQRUVTKNSA-N	476.460	2.911	30	1	JFEF	
CN1C(=O)N(CC[C@@H](COc2ccc(-c3ccc(C#N)cc3)cc2)N(O)C=O)C(=O)C1(C)C	29331380	RNHVOKXLHUNLLK-FQEVSTJZSA-N	450.495	2.883	30	1	JFEF	
CNS(=O)(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1	96269978	JBELNNSDELGAKY-UHFFFAOYSA-N	489.966	2.601	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H](OC(=O)C[C@](C)(O)CC)[C@@H]1[C@@H](OC(=O)C(C)=CC)[C@@]1(C)C(=O)C=C[C@H]1[C@H]2C	2356345832	BQWLRUGJJOOTDC-QLKNOAKGSA-N	474.550	2.836	30	1	JFEF	
C[C@]12C[C@H](Cc3ccc4c(c3)CC[C@@H]3[C@@H]4C[C@H](O)[C@]4(O)CC=CC(=O)[C@]34C)O[C@H](O)[C@@]1(C)O2	2356431803	GGGQSQPWDFDBEV-CDCQUISVSA-N	454.563	2.561	30	1	JFEF	
C=C(C)[C@@H]1Cc2oc(cc2C=O)[C@@H]2O[C@]2(C)C[C@H]2OC(=O)C(=C[C@H]1OC(C)=O)[C@@H]2OC(C)=O	2356793327	HFERLYAGTFWNNU-ILCZISDRSA-N	458.463	2.776	30	1	JFEF	
CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@H]1C[C@H](O)[C@]1(C)[C@@H]3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321	29042082	ZFIURKZEANVFML-JIESXZCKSA-N	472.534	2.929	30	3	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccnc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95712146	DWRMQAPFHVFCQV-ROKPMTFOSA-N	499.633	2.630	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)Cc1cccnc1)O2	95726959	ZMYNMXGYGZPFNF-SKPFHBQLSA-N	450.583	2.980	30	1	JFEF	
CCCc1cnc(N2CCC(Oc3cc(=O)n(-c4ccc(S(C)(=O)=O)cc4)cc3C#N)CC2)nc1	118659116	UUXXUSYRAQKBGA-UHFFFAOYSA-N	493.589	2.903	30	1	JFEF	
COc1cc(C#CC2=C[C@H]([C@H]3CCN(C(=O)/C=C/CN(C)C)C3)c3ncnc(N)c32)cc(OC)c1	261139901	MWPCSIXYMDVXLJ-HJJVKDHDSA-N	473.577	2.575	30	1	JFEF	
COC(=O)C[C@@H]1C(C)(C)C(=O)C=C2O[C@@H]3[C@H]([C@@]21C)[C@](C)(O)[C@]12O[C@@H]1C[C@H](c1ccoc1)[C@@]2(C)[C@@H]3O	2356599859	OVAPPYLGTATCGD-ZEUBGHKESA-N	486.561	2.730	30	1	JFEF	
NC(=S)N/N=C\c1ccc(OCc2cccc(COc3ccc(/C=N/NC(N)=S)cc3)n2)cc1	33917455	QKIKXJHJUBRLPQ-MKMZHBJZSA-N	493.618	2.574	30	1	JFEF	
CCCSC1=C(SCCC)C(=O)C2=C(C[C@H]3[C@H]4[C@H](C(=O)O)C[C@@H]([C@H]5OC[C@@H]2N35)N4C)C1=O	43100448	VNRNXGNHLYUMTB-STTGECPGSA-N	478.636	2.519	30	1	JFEF	
COc1cc2nc(N3CCC[C@H](NC4=CC(=O)c5ccccc5C4=O)C3)[nH]c(=N)c2cc1OC	1857638201	ZLHMTVZLNSBOJW-AWEZNQCLSA-N	459.506	2.581	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@]1(O)CC[C@@]2(O)[C@@H]3C[C@@H]4O[C@@]45CC=CC(=O)[C@]5(C)[C@H]3CC[C@]12C	2356616277	VDCIPKUZTPZQCX-ZIZUAFFRSA-N	486.605	2.851	30	1	JFEF	
C=CCOc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1S(=O)(=O)NC(=S)NC	40631794	YSHKZHZVQVTAQP-UHFFFAOYSA-N	498.026	2.669	30	1	JFEF	
COc1ccc([C@@H]2CNC3=C2C(=O)c2c(CCN)cn(S(=O)(=O)c4ccc(C)cc4)c2C3=O)cc1	45299764	JHLILKLQZWUAQZ-FQEVSTJZSA-N	491.569	2.563	30	1	JFEF	
CC[C@H](C)CC(=O)O[C@@H]1OC=C(COC(C)=O)C2=C[C@H](OC(=O)CC(C)(C)OC(C)=O)[C@@]3(CO3)[C@H]21	95911910	QJEWSMDVLSEWAR-REROOUPASA-N	494.537	2.738	30	1	JFEF	biogenic,in-vitro
COC(=O)c1[nH]c2c(c1C(=O)OC)[C@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)ccc4[nH]1)C3=CC2=O	102261841	YCPVLQOPAVUTAO-XELLLNAOSA-N	475.457	2.572	30	1	JFEF	
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(COS(C)(=O)=O)no1	118713611	SSUNLYLSPWDJRU-UHFFFAOYSA-N	465.484	2.757	30	1	JFEF	
N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cccc(F)c2F)cc1	169338840	RFGGWSDRPLOTIY-LPHOPBHVSA-N	456.449	2.617	30	1	JFEF	
C#CN1CC[C@@H](C(=O)NO)[C@@H](CS(=O)(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1	169373422	VACPECYZKUSTIV-HYBUGGRVSA-N	493.585	2.930	30	1	JFEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C(=O)O)CC[C@H](OC(=O)CC(C)C)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	238734437	PGQPKTHMBIOFIN-WUWWEOQMSA-N	478.538	2.564	30	1	JFEF	
COc1c(O)ccc2c1C#CCc1cc(c3c(c1O)O[C@@H](O)CC3)CC[C@H](O)CC(=O)CC2	2356356495	ZNRNOOQTEUCKLY-WMZHIEFXSA-N	452.503	2.543	30	1	JFEF	
C=C1CC[C@@H]2[C@](C)(C=C[C@H](O)C(C)(C)O)CCC[C@]2(C)[C@@H]1CC(=O)NCCS(=O)(=O)O	2356723504	LIDNEZKYIWEYAO-ILCQWTCRSA-N	457.633	2.847	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2c(Cl)cccc2NC(=O)[C@@H]1CC(C)C	82236518	RHHYPAAEPFCBES-SFTDATJTSA-N	491.032	2.932	30	1	JFEF	
O=C(NOCCO)C1=CC=C(F)[C@@H](F)/C1=N\c1ccc(I)cc1F	100034955	BDLJJGJCIWWATJ-OOHURIHSSA-N	452.170	2.674	30	1	JFEF	in-vivo
CC(C)C(O)=CC(=O)[C@]1(C(=O)[C@]2(C)C[C@H](C(C)(C)O)OC2=O)C[C@@H]2[C@H](CC[C@]2(C)O)[C@@](C)(O)C1	2356407181	RVUFPBKHGXMUHA-VIMUXBCJSA-N	480.598	2.624	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356451563	JVEUOKCSZLCPOI-JDUCSWLLSA-N	486.605	2.610	30	1	JFEF	
C=C(C)[C@@H](NC1=N[S@](=O)N=C1Nc1cccc(C(=O)N(C)C)c1)c1ccc2c(c1)OCO2	2356704834	JXBGXYGHJPUWCY-AYLZSAKASA-N	453.524	2.825	30	1	JFEF	
C=CC(C)(C)[C@]12C[C@@H]3C(=O)N[C@H](Cc4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccc(Br)cc12	2356718805	GXPQEDBRIAXLLL-ODHOGUPTSA-N	470.371	2.716	30	1	JFEF	
COCC#CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O	13862447	GCCFOYRWIAVTCA-SFHVURJKSA-N	452.326	2.888	30	1	JFEF	
C[C@H]1CN(CCc2ccccc2)[C@@H]2C[C@H](NC(=O)CCCN=C(N)N)C[C@@]1(c1cccc(O)c1)C2	27107844	ZZQYXVBHUCVXMF-SOJXRLSXSA-N	477.653	2.915	30	1	JFEF	
CC(C)CC(=O)O[C@@H]1OC=C(COC(=O)CC(C)(C)O)C2=C[C@@H](OC(=O)CC(C)C)[C@]3(CO3)[C@H]21	86001887	QHYRSOLVOPZTHU-IAELRNJOSA-N	480.554	2.803	30	1	JFEF	in-man
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#Cc3ccccc3)cc1)[C@@H]2CO	95795757	JGTLMEADFNMJTR-CERRFVOPSA-N	486.593	2.755	30	1	JFEF	
N#C[C@@H]1CCN(C(=O)OC(CF)CF)C[C@H]1n1cc(C(N)=O)c(Nc2ccc(F)cc2)n1	220722183	AYRSDRQBJUDBBW-YVEFUNNKSA-N	450.421	2.695	30	1	JFEF	
CC1(C)CC(=O)C2=C(C1)n1c(=O)c3ccccc3c(=O)n1[C@@H]2c1cc2ccccc2n2nnnc12	653724787	UGVTVSVVCVBCFU-JOCHJYFZSA-N	464.485	2.957	30	1	JFEF	
C=C1[C@H](O)CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)C3=C(C)C[C@H](O)[C@@H]([C@H](OC(C)=O)[C@@H]12)C3(C)C	2356306182	GMEDXTFOPBDYNY-XCQLHQGBSA-N	478.582	2.852	30	1	JFEF	
C[C@H](CCCC(C)(C)O)[C@@H]1CC[C@]2(O)C3=CC(=O)C4=C[C@H](O)[C@H](O)C[C@]4(C)[C@]3(O)CC[C@]12C	2356537768	FTLSNJYQNPACDY-NZDAVWBOSA-N	462.627	2.803	30	1	JFEF	
Cc1cc(COc2ccc(C(=O)N[C@@H]3CC4(C[C@@H]3C(=O)NO)OCCO4)cc2)c2ccccc2n1	29038366	KRGIXMSVPSMLII-JTHBVZDNSA-N	477.517	2.879	30	1	JFEF	
O=C(O)CC[C@@H](/N=C(C(=N\[C@H](CCC(=O)O)C(=O)O)\c1ccccc1)/c1ccccc1)C(=O)O	31900072	DFAPQIOKWBUOPT-UQNIZCLZSA-N	468.462	2.601	30	1	JFEF	
CN(C(=O)c1ccncc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)cc1)n2CCC(N)=O	40940044	OIRRXAJVSBXTIG-UHFFFAOYSA-N	467.489	2.707	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cc(Cl)ccc2NC(=O)[C@@H]1[C@@H](C)CC	82236963	FFLUUXLRVNZUEJ-HSQYWUDLSA-N	491.032	2.932	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccn1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O	95699890	FREIDSZYMCYVTM-BPYKYCOYSA-N	485.650	2.990	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(C#N)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95714688	NPKKQNUCBGIJKV-IUKKYPGJSA-N	479.581	2.890	30	1	JFEF	
C=C1[C@@H]2C[C@H](OC(C)=O)[C@@H]3[C@](C2)([C@@H](OC(C)=O)C[C@@H]2C(C)(C)[C@@H](O)C[C@H](OC(C)=O)[C@@]32C)[C@@H]1O	95909322	HLNWFWYFLIBXBQ-UDJBXQLNSA-N	478.582	2.542	30	1	JFEF	biogenic,in-vitro
CC1(C)OC(=O)C[C@H](O)[C@@]2(C)[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)[C@H](O)[C@H]3O[C@]321	255273865	VSBYQMMUBZXQFO-JNJWRFQPSA-N	460.567	2.771	30	1	JFEF	
N#Cc1ccccc1N1CCN(C[C@@H](O)CN2C(=O)NC(c3ccccc3)(c3ccccc3)C2=O)CC1	1857536333	BXENODAZXSHYNF-RUZDIDTESA-N	495.583	2.537	30	1	JFEF	
C=C1[C@]2(C(=O)OC)C(=O)[C@@](C)(O)C(=O)[C@]1(C)C[C@@H]1[C@](C)(CCC(=O)O)[C@H](C(C)(C)O)CC[C@]12C	2356654145	OXTAPHAXPXBFQM-XFFGKODSSA-N	478.582	2.689	30	1	JFEF	
COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)NC(=O)OCc1ccccc1	29570199	MRSHORXGEBWDRC-PMACEKPBSA-N	455.536	2.593	30	1	JFEF	
COc1ccc(CC(=O)N[C@H](N/C(=N/C#N)Nc2cccnc2OC)C(C)(Cl)Cl)cc1OC	40950044	ORBQRCOUYGUISE-LJQANCHMSA-N	495.367	2.825	30	1	JFEF	
CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]34C)[C@]23O[C@H]13	42852221	KWAUEUQHUYWWTO-CBFFWNJESA-N	458.551	2.771	30	1	JFEF	
COc1ccccc1CCNC(=O)c1cnc(N2CCC[C@@H](C(N)=O)C2)nc1-c1ccc(C#N)cc1	82159891	GQRIDEAKLFCVDA-OAQYLSRUSA-N	484.560	2.698	30	1	JFEF	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C\C)[C@@H]12	238769194	ITJHEHQUYAORDR-RLHFVGRFSA-N	460.523	2.712	30	1	JFEF	
CN1C(=N)N[C@@]2(c3cc(-c4cc(F)cc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O	1857655390	KFWFBVHLFWYWAY-JTSKRJEESA-N	465.489	2.683	30	1	JFEF	
CC=C(C)C(=O)O[C@@H]1CC[C@]2(O)[C@](C)(CC[C@]3(CO3)[C@]23C[C@H](c2ccoc2)OC3=O)[C@]1(C)O	2356788558	XHEYIZKEOIAHKH-GWGUFPBNSA-N	460.523	2.977	30	1	JFEF	
CC(C)(C)c1ccc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2cccc(C#N)c2)cc1	61906822	LVGIDRLCLURUIZ-DEOSSOPVSA-N	453.564	2.894	30	3	JFEF	
N#Cc1cccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1	13859890	ICDXLEXUWOLRPG-NRFANRHFSA-N	453.564	2.973	30	1	JFEF	
Cc1nnc(-c2cccc(C[C@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)s1	43073286	MFUOFOQCNPUGAP-KRWDZBQOSA-N	465.583	2.525	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2ncc(C#Cc3ccc(OC)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95702795	UIVFTWDDRSITEY-IMWIBFENSA-N	479.577	2.579	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cncnc2)Oc2ncc(-c3cccc(C#N)c3)cc2C1=O	95703232	FQVLGWQHTQSKDH-HHJKRLRDSA-N	486.576	2.762	30	1	JFEF	
CO[P@](C)(=O)N1CCC[C@@H](N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)C1	1857563529	MYFFQYCFMVTFQJ-BFHBOCCVSA-N	491.258	2.987	30	1	JFEF	
C=C1[C@H](OC(C)=O)[C@@]23C[C@@H]1CC(=O)[C@@H]2[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1[C@H](OC(C)=O)[C@H]3OC(C)=O	2356347779	MRJPINAZVIKLHT-WNWJKOKVSA-N	476.566	2.750	30	1	JFEF	
C=C1[C@H]2C[C@]3(C(C)(C)O)C[C@H](OC(C)=O)C(C)=C3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@]2(C)CC[C@H]1O	2356421433	KJVAMHNZXLWKTC-RLWOOCNWSA-N	478.582	2.996	30	1	JFEF	
CC(=O)O[C@@H]1O[C@H](OC(C)=O)C=C1[C@@H]1C[C@@H]2O[C@]2(CC[C@@H]2C(C)(C)CCC[C@@]2(C)O)C(=O)O1	2356483824	ZBQUIDQAXZXDFS-REAZKKKLSA-N	466.527	2.532	30	1	JFEF	
CC(=O)O[C@@H]1C2=C(C)C(=O)O[C@@H]2C=C(C)CC[C@H](OC(C)=O)[C@@]2(C)[C@@H]1[C@@]1(CC[C@H]2OC(C)=O)CO1	2356651640	VCZVGBOYLLERBO-JJJKWQJPSA-N	490.549	2.949	30	1	JFEF	
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1ccccn1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95716820	QGCSULGXLRXSEW-JXALWOEJSA-N	499.633	2.774	30	1	JFEF	
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]12C	253637540	WEGNFRKBIKYVLC-BJHSSOQLSA-N	476.541	2.846	30	1	JFEF	
C=CCNC(=O)[C@@H](C)Nc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	504012234	YOJCDAPQPLXNIT-QRWLVFNGSA-N	495.576	2.966	30	1	JFEF	biogenic
C=C1C[C@]2(CNC(=O)c3cccc4nc(C(=O)NCCN5CCOCC5)cn34)C[C@@H]1[C@@]1(C)C[C@@H]1C2	2356690426	WRVBZSIYLUNGLX-SMABIVBASA-N	477.609	2.509	30	1	JFEF	
C=CCn1c(=S)n([C@H]2O[C@@H](COCc3ccccc3)[C@H]3OC(C)(C)O[C@@H]23)c2nc(N)[nH]c(=O)c21	27102190	WCFFEGMKDGDZJE-MCNSXXNHSA-N	485.566	2.658	30	1	JFEF	
CC(C)C#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccccn1)O2	95699892	LFAMJYKWWBHGNU-YOSAUDMPSA-N	450.583	2.836	30	1	JFEF	
O=C(Cc1ccccc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#Cc4ccccc4)cc3)[C@@H]2C1	95795702	BISIZDHKPGSUTE-QXTIUPHPSA-N	450.538	2.827	30	1	JFEF	
Cc1ccccc1S(=O)(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#Cc4ccccc4)cc3)[C@H]2C1	95795803	JGTLMEADFNMJTR-SKVJQKLOSA-N	486.593	2.755	30	1	JFEF	
CCCCCCCCCCC[C@@H]1N=C(N)NC(CCCO)=C1C(=O)OCCCCN=C(N)N	137214001	OEFUBBCBFIPYEB-IBGZPJMESA-N	466.671	2.817	30	1	JFEF	
N#Cc1cc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c2cc1C#N	586944830	XKFLPGXGKMYERI-UHFFFAOYSA-N	482.953	2.917	30	1	JFEF	
CCn1c(N=CN(C)C)c([C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)c(O)nc1=O	587760242	ODZPMMALUPRPFV-HWPZZCPQSA-N	452.328	2.715	30	1	JFEF	
CC(C)=CCc1cc(O)cc2c1O[C@H](C=C(C)C)C1=C2C(=O)C2=C(C1=O)S(=O)(=O)CCN2	1772612179	QZMAZKCZBNCGQN-QGZVFWFLSA-N	455.532	2.763	30	1	JFEF	
C=C1[C@]2(C)C(=O)[C@]3(O)[C@H](C)OC(=O)[C@]13[C@@]1(C)CC[C@@]3(C=CC(=O)OC3(C)C)C(C)=C1[C@@H]2OC(C)=O	1857583213	DBPLAZICOMCSTQ-SEXHNDBISA-N	484.545	2.734	30	1	JFEF	
C=C1C(=O)O[C@H]2[C@@H](C)[C@H]3[C@H]4CC(=O)[C@]3(CC[C@H]12)[C@]1(C4)C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](O)[C@H]21	2356606838	GUIWOOAVYAIFNX-AOJGMPLNSA-N	494.584	2.800	30	1	JFEF	
CN(CC1=C[C@@H]2C(=O)C(C(=O)NCc3ccc(Cl)cc3)=CN(C)[C@@H]2S1)C[C@@H](O)c1ccccn1	28822488	RYPZLBIMEOFHTL-OPJGWUQDSA-N	499.036	2.988	30	1	JFEF	
CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1[C@@H](CC#N)CCc1ccccc1	29126800	OEYBHIGZLOCAEO-FGZHOGPDSA-N	461.570	2.872	30	1	JFEF	
CC1=C(C)C(=O)O[C@@H]([C@]2(C)O[C@@]34CC[C@]2(O)[C@@]3(C)CC[C@H]2[C@H]4C[C@@H](O)[C@@]3(O)CC=CC(=O)[C@]23C)C1	34827145	CCFYFYQWMCVPHP-DEMKYSCBSA-N	486.605	2.754	30	1	JFEF	
C=CCC[C@@H](C(=O)NCCN1CCOCC1)N1C(=O)c2cccc(C)c2NC(=O)[C@H]1[C@@H](C)CC	82236003	BLGRBQSIEVWYKJ-AVCGJXAMSA-N	470.614	2.587	30	1	JFEF	
CS(=O)(=O)c1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cc1F	219320860	ZGJRMKDBJBZGHJ-SUWCGCSTSA-N	459.518	2.727	30	1	JFEF	
CCN(CC)CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	257420681	FWFVLWGEFDIZMJ-CGQDOCLYSA-N	475.626	2.674	30	1	JFEF	world
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1	586959534	QMVJKKZADFNVTP-UHFFFAOYSA-N	453.448	2.857	30	1	JFEF	
C=C(C[C@H](C)CC)O[C@@H]1OC=C(CO)[C@@H]2C[C@H](OC(=O)C=Cc3ccc(O)cc3)[C@](O)(CO)[C@@H]12	2356434079	DDSHTOMOYNUVQR-AXQZTVQGSA-N	474.550	2.876	30	1	JFEF	
Cc1cc2cc(N/C(=N\C#N)N[C@H]3CCCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1	43014766	GJSIDPZVYHJMJY-FQEVSTJZSA-N	450.543	2.973	30	1	JFEF	
CCC(=O)N(C)C[C@@H]1Oc2cc(C#CC3CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C	95711964	MLSJCVGYVMMRSC-PWHSHALESA-N	476.639	2.865	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCOCC1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95716764	YSLQAZIAGPBNQE-CZSZKKDXSA-N	492.682	2.821	30	1	JFEF	
CCC(=O)O[C@]1(C(=O)CO)CC[C@@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	299804667	SDWSIAIUEHHIIK-IAMVNDHISA-N	452.494	2.559	30	1	JFEF	
CCS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C)(C#N)CC2)CC1	1857753960	VXFVIHCJWHABIP-UHFFFAOYSA-N	473.574	2.611	30	1	JFEF	
O=C(CC[C@@]1(c2ccccc2)CCCN(C(=O)Nc2ccc(Cl)cc2)C1)N=C1NNNN1	49089801	PKPQLLBQJIRCMS-QFIPXVFZSA-N	455.950	2.686	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)CC1CC1)O2	95728794	QINRKYVOKOFJKB-SFYKDHMMSA-N	455.599	2.958	30	1	JFEF	
O=C1CN(S(=O)(=O)c2ccccc2)C[C@H]2[C@@H](c3ccc(C#CCc4ccccc4)cc3)[C@@H](CO)N12	95868485	CSLNUMFRHDPNID-ZRRKCSAHSA-N	486.593	2.641	30	1	JFEF	
COc1cc(OC)c([C@@H](N)C(=O)O)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587878250	UEFAPMSXJLXXNM-HXUWFJFHSA-N	451.306	2.805	30	1	JFEF	
CC1(C)OB(c2ccc(N3CCOCC3)c([C@H]3N[C@H](C(=O)O)Cc4cccc(F)c43)c2)OC1(C)C	962900307	PMGFCWBNHTVVRE-NZQKXSOJSA-N	482.361	2.650	30	1	JFEF	
CC(C)Nc1cc(-n2ncc3cc(C#N)cnc32)ncc1C(=O)Nc1cnn(CC(C)(C)O)c1	1772583057	CFGNGJSYLAJRHW-UHFFFAOYSA-N	459.514	2.727	30	1	JFEF	
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cnccc4C)nc3)CC(=O)NC1=O)C2	96173587	BHFVKKAUVLXWJA-HHHXNRCGSA-N	466.497	2.501	30	1	JFEF	
CN1C(=O)Cc2ccc(-c3cc(F)c(C[C@H](C#N)NC(=O)[C@H]4N[C@@H]5CC[C@H]4C5)c(F)c3)cc21	219321396	YIKYGCSOAIKXDX-MDXXILDGSA-N	450.489	2.842	30	1	JFEF	
COc1cc2c(Nc3ccc(C#N)cc3)ncnc2cc1OCCCN1CCN(CCO)CC1	1857635238	JYXUGTDUNCSXKY-UHFFFAOYSA-N	462.554	2.632	30	1	JFEF	
C=C1[C@@H](O)[C@@H]2C=CC[C@@H](C)C(=O)[C@@](C)(O)C=COC(=O)O[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@H]3[C@H]1C	2356622910	OLBHIGPILGBPMF-GIWZWLKOSA-N	495.572	2.849	30	1	JFEF	
COC(=O)[C@]12O[C@]1(CC(CO)=C(C)CCC1=C[C](N)NC=C1)C(=O)c1cccc(CC(C)C)c1C2=O	2356835789	BRZISANLYXDSLL-IZLXSDGUSA-N	493.580	2.915	30	1	JFEF	
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(=O)CSC)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C	2356857440	SINYHEGJOHLVCX-ZJGLVFBPSA-N	481.684	2.895	30	1	JFEF	
O=C(O)CC[C@H](/N=C(C(=N\[C@@H](CCC(=O)O)C(=O)O)\c1ccccc1)/c1ccccc1)C(=O)O	31900069	DFAPQIOKWBUOPT-DHFBBFAXSA-N	468.462	2.601	30	1	JFEF	
CO/N=C1/CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C(=O)C(F)F)C[C@@]1(C)N	101892340	MAGRGEXJMZGGAM-IPYFEQEDSA-N	480.443	2.551	30	1	JFEF	
CC[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)OC(=O)C(C(=O)[C@H](C)[C@H](C)O)=C3C2=CN1CCO	2356411959	CZNRWTXPKFAZAT-SQUXMZNOSA-N	475.969	2.938	30	1	JFEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=NOCC(=O)N5C[C@@H](O)C[C@H]5C(=O)O)CC[C@@]43C)[C@@H]1CC[C@H]2O	2356465049	YTQVCBMLJUWKIU-WZHKHAFFSA-N	474.598	2.729	30	1	JFEF	
C[C@H](C1=CC[C@]23O[C@]2(CC[C@@H]2C3=CC(=O)[C@]3(O)CC=CC(=O)[C@]23C)C1)[C@@H]1C[C@]2(C)O[C@]2(C)[C@@H](O)O1	2356573322	JFHZMJFPQYRXLJ-NOEMKJFYSA-N	482.573	2.691	30	1	JFEF	
CC(C)CC[C@@H](O)[C@](C)(O)[C@@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@H]3CC[C@]12C	61948803	PJYYBCXMCWDUAZ-VAHIWRERSA-N	464.643	2.739	30	3	JFEF	
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)CC1CCCC1)[C@H](C)CN([C@H](C)CO)S2(=O)=O	95699361	SGHVZIMADBHRDF-REHUZNOOSA-N	478.655	2.575	30	1	JFEF	
C#CCNC(=O)[C@H](Cc1ccc(OS(=O)(=O)C=C)cc1)NC(=O)c1ccc2ccccc2c1	96174878	FHIRKYSVFATVMT-QHCPKHFHSA-N	462.527	2.782	30	1	JFEF	
Cc1nc2ccc(-n3ncc(C(=O)C4=C[C@@H]5C=C(C(=O)N6CCC(F)(F)C6)C=C[C@H]5N4)c3N)cc2[nH]1	205251217	CUZNDTRYWVRYQO-MAUKXSAKSA-N	491.502	2.658	30	1	JFEF	
CN(Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929309	SYJCMSIQJQAJKN-UHFFFAOYSA-N	458.443	2.549	30	1	JFEF	
COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(C=O)c1OCC(=O)O	587880720	ZPYFCRPDXDRXAU-UHFFFAOYSA-N	450.274	2.988	30	1	JFEF	
CC(C)C[C@@H]1NC(=O)O[C@H](Cc2ccccc2)CC/C=C/CNC(=O)CC[C@@H](C=O)NC1=O	1772600286	WDGQZWBZYAYJRZ-ZPAVOHFISA-N	457.571	2.669	30	1	JFEF	
CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C)CC1	1857558202	FFKFALBMOHBIRO-KZUVIYQESA-N	476.621	2.818	30	1	JFEF	
O=C(C[C@@H](CCCC1CCCCC1)c1nc(CNS(=O)(=O)c2ccccn2)no1)NO	3944234	FIJOAMWVBWYYDP-MRXNPFEDSA-N	451.549	2.673	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)CC1CC1	95711843	HJJDIASZWYXPFC-UMEGOILYSA-N	483.634	2.592	30	1	JFEF	
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1ccncc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95733997	YTUJKVHLLCOJEP-NMMYMHLASA-N	499.633	2.630	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@H]31)O[C@H]2CCCNC(=N)N	2356290947	GHPTZIDJINQBFX-ONVABSJFSA-N	485.537	2.558	30	1	JFEF	
C=C1[C@H](O)CC[C@]2(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]34[C@H](C)C(=O)C[C@@H]([C@@H](OC(C)=O)[C@]123)C4(C)C	2356369671	UALBZGZBNFOOHX-PXJKIQGUSA-N	476.566	2.750	30	1	JFEF	
COC(=O)CC[C@H](C)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)[C@H](O)[C@]12C)[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O	2356491648	MKRUQZJVIBXVNG-MVTBQTJJSA-N	490.637	2.986	30	1	JFEF	
CC1=C(O)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@]3(O)[C@@H]4C[C@@H]5O[C@@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1	2356566915	ZKVXBJXTEJCUHN-DHYOSRBBSA-N	472.578	2.991	30	1	JFEF	
C=C1[C@H]2CC[C@@H]3[C@]4(CC[C@H](OC(C)=O)[C@](C)(COC(C)=O)[C@H]4C=O)COC(=O)[C@@]3(C2)[C@@H]1OC(C)=O	2356677996	MSMFJFBUEIHNHZ-TVUQOTFRSA-N	490.549	2.544	30	1	JFEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](OCc1cccc2cccnc12)C(=O)NO)C(C)(C)C	13802397	BRZXSVRUJXSSFG-HLAWJBBLSA-N	472.586	2.565	30	1	JFEF	
C/C(=N\OS(C)(=O)=O)NCCCCCCCCCCCCN/C(C)=N/OS(C)(=O)=O	43587363	DJDYJOFOXDVRIH-UHFFFAOYSA-N	470.658	2.686	30	1	JFEF	
O/N=C/c1cnn2ccc(OCCCCN3CCN(c4ccc(O)c5c4OCCO5)CC3)cc12	1772607859	NROVFAZNNKPZNQ-YZSQISJMSA-N	467.526	2.600	30	1	JFEF	
COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(N4CCN(C)CC4)nc32)c1	4239051	SEGUHKASEGTBRB-UHFFFAOYSA-N	467.533	2.534	30	1	JFEF	
O=C(CCCSC[C@H](NC(=O)CCCc1ccccc1)C(=O)NCc1ccccc1)NO	26815684	NIEAXVTXUCNMCO-NRFANRHFSA-N	457.596	2.829	30	1	JFEF	
COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccc(C#N)cc1)C3	82196143	BOWRYOAUUQXABU-UHFFFAOYSA-N	473.455	2.936	30	1	JFEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)Cc1ccccc1C(=O)O	95715982	YSLCQOHPQKKJSC-RRQZXNHTSA-N	491.588	2.893	30	1	JFEF	
CC(=O)OC[C@@]12C=C[C@@H](C)[C@](C)([C@@H]3C[C@H]4[C@H](OC(C)=O)CO[C@H]4O3)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1	103294973	KXVDORLXFIQSAA-DSHKZIFMSA-N	492.565	2.552	30	1	JFEF	
C=C1CO[C@@]2(O[C@@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O)C[C@H](O)[C@]6(C)[C@H]5CC[C@]4(C)[C@@H]3[C@H]2C)[C@H](O)[C@@H]1O	2356455385	QVAMWKCTDITKHT-DNIUOLRKSA-N	460.611	2.546	30	1	JFEF	
CC1=C(C)C(=O)O[C@H]([C@](C)(O)[C@]2(O)CCC3=C4CC[C@]5(O)[C@H](O)C=CC(=O)[C@]5(C)[C@@H]4CC[C@]32C)C1	2356542962	HEDJQUGJAAFDJP-JBAVJLKSSA-N	486.605	2.658	30	1	JFEF	
C[C@@H](C(=O)N1CCN(C[C@@H]2CCCO2)CC1)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCCCC#N)nn2)O1	40936711	IFRWYBQCCBEECX-AAGWSKCTSA-N	496.656	2.781	30	1	JFEF	
COCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(F)cc1)O2	95708339	UMRAQKUNEBUMBT-AXHZCLLHSA-N	469.557	2.571	30	1	JFEF	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](F)C4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1CN(CC3CC3)C[C@]12C(=O)CO	139266300	DFWJAIIWEVGOCD-KLTPWGHMSA-N	475.576	2.805	30	1	JFEF	
Cc1ccc(S(=O)(=O)OCCOCCOCc2nc3ccc(C(=O)N(C)C)cc3[nH]2)cc1	586960089	VDOACVZRNIYZJW-UHFFFAOYSA-N	461.540	2.512	30	1	JFEF	
O=C1[C@@H]2CC[C@H]3/C(=N\OCc4ccccc4)C[C@@H](O)[C@@H](O)[C@@H]3[C@H]2C(=O)N1c1ccc(F)cc1F	8035794	ZDSGMHGVDUGDOG-IJTDBTFXSA-N	470.472	2.795	30	1	JFEF	
COc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CCSCc2cccnc2)C(=O)NO)cc1	13863997	SSFOEYVZLXDDTG-HXUWFJFHSA-N	467.613	2.934	30	1	JFEF	
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)NCc3ccccn3)cc2)n1	204947203	GKDVZTJCPBLXPB-IERDGZPVSA-N	479.566	2.854	30	1	JFEF	
Cc1nc(O[C@H]2C(C)(C)[C@H](NC(=O)c3cnc4nc(N5CCOCC5)ccn34)C2(C)C)ccc1C#N	299815935	LNXDXSSEWNUYQJ-YHBQERECSA-N	489.580	2.753	30	1	JFEF	
CCCCCCCCCCCCCCCCN(CC[C@H](O)[C@H](O)CO)CC[C@H](O)[C@H](O)CO	653862726	GYLCLZKEWNAADZ-QEGGNFSNSA-N	477.727	2.978	30	1	JFEF	
C[C@H]([C@@H]1C[C@@](C)(O)[C@](C)(O)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC[C@]12C	2356512926	LCSLLLZIEJBJQH-XSQHVRCMSA-N	488.621	2.546	30	1	JFEF	
C=C[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	2356643971	NUEYXLIGUBUGOA-YHSGOLSKSA-N	450.616	2.626	30	1	JFEF	
C=CCONC(=O)c1nn(-c2ccc(S(=O)(=O)NCCCC)cc2)c2c1ccc1[nH]ncc12	14945844	OBYAAGDOBSSPJA-UHFFFAOYSA-N	468.539	2.828	30	1	JFEF	
C=C(C[C@H](C)C[C@H](C)[C@H]1OC(=O)C=C[C@H]1OC(=O)/C=C/C(C)=C/[C@@H](CO)CCO)[C@H](C)O	36410712	QRWBFJVOYWUREI-RAHBIZFYSA-N	450.572	2.863	30	1	JFEF	biogenic,in-vitro
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2ncc(C#Cc3ccccc3F)cc2C1=O	95701832	BOOFTXQBSTYLBJ-NXMSCROESA-N	479.552	2.709	30	1	JFEF	
COCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccccc1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	95708830	XXFQEROVZJYNRO-TYBLODHISA-N	486.634	2.585	30	1	JFEF	
O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#Cc3cccnc3)cc1)[C@@H]2CO	95795877	QNIYAVTVRLOHDJ-USZFVNFHSA-N	470.504	2.824	30	1	JFEF	
CCCCN1C(=O)NC(=O)[C@@H](/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)C1=O	103235926	VOJPNFAFKVEBRE-GNCLFBLESA-N	468.426	2.814	30	1	JFEF	
CCO/N=C1/CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2OC)C[C@H]1CNC1CC1	653765575	CBSNTAOYDWOWLR-JJLFPTSNSA-N	490.507	2.711	30	1	JFEF	
CN(c1ncc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cc1C#N)[C@H]1CCOC1	1772612645	LWBOAGSIACUAGI-QFIPXVFZSA-N	472.553	2.606	30	1	JFEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCC[C@@H]31)O[C@H]2CCCNC(=N)N	2356290948	GHPTZIDJINQBFX-QQAFQIFKSA-N	485.537	2.558	30	1	JFEF	
C=C1CC[C@]2(OC1)O[C@@H]1C[C@H]3[C@@H]4CC[C@@]5(O)C[C@@H](O)[C@@H](O)[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]1[C@H]2C	2356482569	QJHBFAPCBZSCME-DKSNBMGRSA-N	462.627	2.770	30	1	JFEF	
O=C(CCCSC[C@H](NC(=O)c1ccc(F)cc1Cl)C(=O)NCc1ccccc1)NO	26815886	AISDNYRZMDQEKD-SFHVURJKSA-N	467.950	2.913	30	1	JFEF	
O=C(NO)[C@H]1C/C(=N/Oc2ccccc2)CN1S(=O)(=O)c1ccc(Oc2ccncc2)cc1	27625914	GPLRECXXBJTJRJ-FFAHCDIZSA-N	468.491	2.577	30	1	JFEF	
Cc1nnc(-c2cccc(C[C@@H](NC(=O)c3cc(C(C)(C)C)nn3C)C(=O)NCC#N)c2)s1	43073289	MFUOFOQCNPUGAP-QGZVFWFLSA-N	465.583	2.525	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c1ccccc1)O2	95714130	KGVUWEXAXXKJAO-REHUZNOOSA-N	499.633	2.774	30	1	JFEF	
CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3ccnc(C#N)c3)n2)CC1	222080923	RUUZJSVUTNACAC-UHFFFAOYSA-N	450.503	2.632	30	1	JFEF	
CO[C@@H]1[C@@H](C)C[C@@]2(Cc3ccc(C#N)cc3[C@@]23NC(=N)N(Cc2ncc(F)cn2)C3=O)C[C@H]1C	473198002	FGMJWLOJKFMCPL-MXVHTKITSA-N	462.529	2.873	30	1	JFEF	
C=C(Cc1cc2ccccc2[nH]1)[C@@H]1C[C@@H]2[C@H](C[C@@H](O)[C@]2(O)CCNC(=N)NC)[C@@]2(O)CC=C[C@H]1C2	2356415976	DEWVZMGRCVNZMW-XEUDVPNESA-N	478.637	2.846	30	1	JFEF	
CC[C@@H]1O[C@@H]1[C@H](O)[C@H](C)C=CC=C(C)[C@@H]1OC(=O)C[C@H](O)CC[C@](C)(O)[C@H](OC(C)=O)C=C[C@H]1C	2356444199	OJIGYIUKZGGREW-SYHPVCMHSA-N	494.625	2.995	30	1	JFEF	
COc1cc(OC)c2c(c1Cl)O[C@]1(C(=O)C(=CNc3ccc(C(N)=O)cc3)C(=O)C[C@H]1C)C2=O	2356765678	IOQABIFNXMKDMH-YDGUKXNOSA-N	484.892	2.944	30	1	JFEF	
O=C(O)CCN(C1(C(=O)NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1	34000059	VHHGUBHZBLPTKL-UHFFFAOYSA-N	466.487	2.902	30	1	JFEF	biogenic
N#Cc1ccc(Cn2cc(CN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)C3CC3)nn2)cc1	64459445	DNKQXMUFRLYJES-VWLOTQADSA-N	490.518	2.620	30	1	JFEF	
N#Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccc5)C[C@H]34)cc2)cc1	95871564	RMVDBQQNGDKCGS-SKVJQKLOSA-N	451.526	2.965	30	1	JFEF	
CC1=C(C)[C@@H]([C@H]2O[C@@]3(O)C[C@H]4[C@@H](C[C@H]5O[C@]56CC=CC(=O)[C@]46C)[C@@H]4CC[C@](O)([C@@H]2C)[C@]43C)OC1=O	255233397	MFPJMEIBOYFMKC-WJMJSEEVSA-N	484.589	2.832	30	1	JFEF	
COCCn1cc([C@]2(c3ccccc3O)Oc3cc(OC)cc4c3C(=O)[C@H]2C4)cc(C#N)c1=O	587443962	NNKZQSSHMVGBOQ-FQRUVTKNSA-N	458.470	2.772	30	1	JFEF	
CO[P@@](C)(=O)N1CC[C@@H](N=c2[nH]onc2C(=NO)Nc2ccc(F)c(Br)c2)C1	1857560608	ZABJXVCFZXHWQG-CLQGZBHWSA-N	477.231	2.597	30	1	JFEF	
C[C@H](O)[C@H](C)C=CC1=CC2=C(Cl)C(=O)[C@@H]3O[C@]4(O)[C@H](C)[C@H](C)OC(=O)[C@@]4(C)[C@@H]3C2=CO1	2356374158	PBISBEASQMKTKM-MWOSFGIJSA-N	450.915	2.724	30	1	JFEF	
CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@H]3[C@@H]4C[C@@H]5O[C@@]56[C@H](O)[C@@H](O)CC(=O)[C@]6(C)[C@H]4CC[C@@]32C)C1	2356507534	WVMINIQLCDVTLH-KPESKJJWSA-N	488.621	2.548	30	1	JFEF	
C=C1[C@]2(C(=O)OC)[C@H](OC(C)=O)C(=O)[C@]1(C)C[C@@H]1C(C)=C3C(=CC[C@@]12C)C(C)(C)OC(=O)[C@H]3O	2356719032	MZDDZQHJGYVFIB-OKCUBFEBSA-N	472.534	2.592	30	1	JFEF	
CS(=O)(=O)/N=C(\O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccs1	28766670	OGOZFSKPUSFZTO-ACLOXICESA-N	471.597	2.643	30	1	JFEF	
CC(C)NC(=O)N(C)C[C@@H]1Oc2ncc(C#CCc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95713626	DCIXMLKRQFLQTH-CZSZKKDXSA-N	492.620	2.946	30	1	JFEF	
CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)c1ccc(C2=NOC(=O)C2)o1	102811224	KECRKHQWFOKTLM-UHFFFAOYSA-N	463.332	2.820	30	1	JFEF	
COc1nccnc1NS(=O)(=O)c1ccc(/N=C/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1	169325941	FZXGIJRTZMHHFI-AFUMVMLFSA-N	464.507	2.824	30	1	JFEF	
C=CCNC(=O)[C@H](C)Nc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2	504012233	YOJCDAPQPLXNIT-MGPUTAFESA-N	495.576	2.966	30	1	JFEF	biogenic
C/C=C(/C)C(=O)O[C@@H]1[C@@H](OCC)/C(CC=O)=C\CC/C(CO)=C/[C@H]2OC(=O)[C@@H](COCC)[C@H]12	70455253	XSMADOOHQNZIPC-GXSGJXGHSA-N	464.555	2.692	30	1	JFEF	biogenic,in-vitro
CC(C)CC#Cc1ccc([C@@H]2[C@H](CO)N3C(=O)CN(S(=O)(=O)c4cccc(F)c4)C[C@@H]23)cc1	95797021	CLEQMQKIMXWXCD-LSQMVHIFSA-N	470.566	2.583	30	1	JFEF	
COC(=O)c1cc2c([nH]1)[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(OC)c(OC)c(OC)c4[nH]1)C3=CC2=O	96903578	MVIUBEZRTHTONM-YDBLSZJJSA-N	477.473	2.802	30	1	JFEF	
CCCC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1OC	139938200	MBOJSAPYFOVGAC-UHFFFAOYSA-N	484.578	2.807	30	1	JFEF	
N#C[C@H]1C[C@@H](C(=O)N2CC3(COC3)C2)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)cc2)n1	221142764	QHHSYKYNPGGRRK-KHYOSLBOSA-N	468.945	2.719	30	1	JFEF	
CC(C)=CCC/C(C)=C\CON=C1C[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC[C@@H]1C(=O)N(C[C@@H]3CCCO3)C(=O)[C@H]12	299813761	WJEJAUNPLGBEGH-GCFALRMSSA-N	488.625	2.984	30	1	JFEF	
CC1=C(CO)C(=O)O[C@H]([C@H](C)[C@@H]2CC[C@@H]3[C@@H]4C[C@@H]5O[C@]56[C@H](O)C=CC(=O)[C@@H]6[C@@H]4CC[C@]23C)C1	2356396885	YFJCAQFGTTUCHB-WOFNXNNOSA-N	456.579	2.963	30	1	JFEF	
C[C@@](O)([C@@H]1C[C@@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45[C@H](O)C=CC(=O)[C@]5(C)[C@H]3CC[C@@]21C	2356595225	XSDOAUFXJBFVLE-RFGGOHFYSA-N	486.605	2.707	30	1	JFEF	
CCC1=C(OC(=O)N(CC)CC)N2C(=O)O/C(=N\CC3CC3)[C@]2(C)[C@H]2C1=CC[C@H]1C(=O)NC(=O)[C@H]12	101253560	YIMNZRZXVYNIBL-ZNWODDFFSA-N	484.553	2.955	30	3	JFEF	
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C(C5OCCO5)=C[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2	13781879	JEGCPDDRRGXOFD-YEBXRLABSA-N	472.534	2.660	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(C#Cc3ccc(F)cc3)ccc2S1(=O)=O	95709531	WRJDHBFDXBLPSV-STSQHVNTSA-N	460.571	2.556	30	1	JFEF	
NC(=O)c1nc2n(c1[C@H](O)c1ccn[nH]1)C1CC(C1)c1cc(F)c(C#CC3(O)CCCC3)cc1-2	219448573	BOIZZLVROVQIQL-BYHBIXDJSA-N	461.497	2.682	30	1	JFEF	
CN1CC(=O)OB(c2ccc([C@H]3c4ccccc4CCN3[C@H](C#N)c3ccccc3)s2)OC(=O)C1	963194037	SKFKNBBIFKCPJR-QFQXNSOFSA-N	485.374	2.687	30	1	JFEF	
COc1ccc(C=C2Oc3cc(OCC(=O)N4CCC[C@@H]4C(=O)O)ccc3C2=O)cc1OC	2356586711	LFMFUNZQJXVTSG-QGZVFWFLSA-N	453.447	2.774	30	1	JFEF	
C[C@H]1[C@H]2[C@@H](Cc3ccccc3)NC(=O)[C@@]23OC(=O)CC[C@@H](C)C(=O)[C@](C)(O)CC=C[C@@H]3[C@H]2O[C@@]12C	2356661530	FMJRYCBPDIIEAZ-UQLOPUIQSA-N	481.589	2.745	30	1	JFEF	
C[C@H]1CCC[C@H](C)N1CC/N=C(\O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12	33740289	GPOIEHZUFSIXIJ-IRXDYDNUSA-N	460.600	2.880	30	1	JFEF	
CC1(C)C=Cc2c(ccc3c2N(O)C(=O)[C@@]32C[C@@]34NC(=O)[C@]5(CCCN5C3=O)C[C@H]4C2(C)C)O1	35331571	KGCIBVDLLPYXFL-OFVWMMNVSA-N	463.534	2.524	30	1	JFEF	
CC(C)CC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Cc1ccncc1)O2	95709795	LNJUYTBHYGPGFC-STWLZBDKSA-N	492.620	2.795	30	1	JFEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2cccnc2)Oc2cc(C#CC3CC3)ccc2S1(=O)=O	95714004	LSUFUYVAPQEHPK-OHUGHZGNSA-N	483.634	2.744	30	1	JFEF	
C=C[C@@H](O)[C@H]1CC[C@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1	149171811	UMQBWGSGHPQUQI-CFLQYTFWSA-N	463.504	2.967	30	1	JFEF	
C[C@H](CCC(=O)O)[C@@H]1CC(=O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC[C@H](O)[C@](C)(CO)[C@H]1C[C@H]3O	257421014	FWZRMYARQHUFQY-ZZARJGMZSA-N	476.610	2.899	30	1	JFEF	endogenous,in-man
CCCN1CC(=O)N2[C@H](Cc3c(n(Cc4ccc(C(=O)NO)cc4)c4ccccc34)[C@H]2C)C1=O	1857652135	PNSCXVKMXNVVCY-OPAMFIHVSA-N	460.534	2.875	30	1	JFEF	
C[C@H]([C@@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@@H]1CC[C@H]2[C@@H]3[C@@H]4O[C@@H]4[C@@]4(O)CC=CC(=O)[C@]4(C)[C@H]3CC(=O)[C@]12C	2356624465	DBPVCDGZGLHSOK-QTCMRMMFSA-N	484.589	2.771	30	1	JFEF	
CCCC#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Cc1ccncc1)O2	95716629	LSCYCCPXYPDMSB-NMMYMHLASA-N	478.593	2.549	30	1	JFEF	
CCC(=O)N(C)C[C@H]1Oc2cc(-c3cccc(C#N)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C	95728440	WCHXJBHBWWINKY-YZZKKUAISA-N	485.606	2.862	30	1	JFEF	
CCOC(=O)[C@@H](c1ccc(Cl)cc1)N1CN/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1	103217052	OVUDNVGRUSNJSI-QGZVFWFLSA-N	467.313	2.863	30	1	JFEF	
N#Cc1ccc(CNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2cc(Cl)c(O)cc2O)cn1	1857632674	QWOAKILLFJRELT-HXUWFJFHSA-N	462.893	2.901	30	1	JFEF	
NS(=O)(=O)c1ccc(N/N=C(\CS(=O)(=O)c2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1	1857746140	ZEPNZOWEOMSUTC-BSYVCWPDSA-N	474.520	2.532	30	1	JFEF	
O=S(=O)(/N=C1\NCCN1C(=S)SN1CCn2c1nsc2=S)c1ccccc1Cl	34875477	AVPKOUBDQYTMQB-UHFFFAOYSA-N	493.086	2.731	30	1	JFEF	
CC(C)C[C@@H](NC(=O)c1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1)C(=O)NCC#N	82061445	IHSFVXNZOJWAAM-XMMPIXPASA-N	490.608	2.821	30	1	JFEF	
CCCc1nnc(-c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)CC(=O)NC3=O)cc2)o1	96173647	SYHWVIPBEVVJRM-HHHXNRCGSA-N	484.512	2.738	30	1	JFEF	
CNC(=O)N1C(=O)N(c2cncc(Cl)c2)C2=C(C(=O)CC2)[C@@H]1c1ccc(C#N)cc1S(C)(=O)=O	1772603477	YXLBJYZZQHDZOV-FQEVSTJZSA-N	499.936	2.950	30	1	JFEF