smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=Cc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12	28528137	ITPVBYCHHVQBJU-UHFFFAOYSA-N	281.286	4.095	0	1	CIAF	
Clc1cccc(CO[C@H]2CCCC[C@@H]2n2ccnc2)c1	66098825	RRZPNXWPCCHQCB-HOTGVXAUSA-N	290.794	4.237	0	1	CIAF	
O=c1ccoc2cc(OCc3cccc(Cl)c3)ccc12	87613177	ZATAXWRTJHAXCN-UHFFFAOYSA-N	286.714	4.025	0	1	CIAF	
Cc1ccncc1Cc1ccc(-c2ccccc2)nc1	96282873	SKQASMWVGNVPQC-UHFFFAOYSA-N	260.340	4.043	0	1	CIAF	
COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)[C@H]2CC[C@H]1C2	101094816	FGRCKQKQPFBUSG-IUCAKERBSA-N	297.181	4.350	0	1	CIAF	
CCCC(CCC)NC(=O)c1ccc2nc(CC)oc2c1	114428368	ZVNXNQALKGNOAD-UHFFFAOYSA-N	288.391	4.089	0	1	CIAF	
CC(C)Sc1ccc2cc(NC(=O)C3CC3)ncc2c1	169700032	PIGYIXQDQYDDKP-UHFFFAOYSA-N	286.400	4.084	0	1	CIAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc(C)cc3[nH]2)cc1	586888288	JPXWBJJBJUCZFN-CXAGYDPISA-N	280.371	4.017	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1	586888824	JTBGBCWFKHUCES-DAZKTRTLSA-N	270.710	4.398	0	1	CIAF	
Cc1cc(Br)c2[nH]c(C(C)(C)Cl)nc2c1	587009204	XAIQYLHUOYGDNN-UHFFFAOYSA-N	287.588	4.108	0	1	CIAF	
Cc1[nH]c2c(C)cc(Cl)cc2c1CN(C)C(C)C	587624116	DEGKIUDARPAEND-UHFFFAOYSA-N	264.800	4.278	0	1	CIAF	
CC1(C)CCC(Cc2nc3c(Cl)ccnc3[nH]2)CC1	587963767	SQXSQWOEMUKTKA-UHFFFAOYSA-N	277.799	4.370	0	1	CIAF	
CCCOc1ccc(-c2cnc(-c3cccnc3)o2)cc1	1772656086	YDSBKSIOWUBAJT-UHFFFAOYSA-N	280.327	4.192	0	1	CIAF	
C[C@@H]1CCCN(c2cc(C(F)(F)F)nc3ccccc23)C1	1857554479	VPOXUEBSLHGYHD-LLVKDONJSA-N	294.320	4.490	0	1	CIAF	
[O]C(=C1C=CN(Cc2ccccc2)C=C1)c1ccccc1	2356833884	DSRUCOUBQMKEPQ-UHFFFAOYSA-N	274.343	4.371	0	1	CIAF	
CCCN1C(=O)c2cc(N)ccc2Oc2cc(C)c(C)cc21	5838781	BBWJIFGPEJUGDS-UHFFFAOYSA-N	296.370	4.048	0	1	CIAF	
Cc1cccc(NC(=O)Nc2ccc3cnccc3c2)c1	13489008	XDGFAEDCYNFDHP-UHFFFAOYSA-N	277.327	4.187	0	1	CIAF	
CCCNCCc1c[nH]c2ccc(C(C)(C)C)cc12	13782886	GQQBGFADIYRYLN-UHFFFAOYSA-N	258.409	4.008	0	1	CIAF	
Clc1cccc(-c2ccc(N3CCCC3)nn2)c1Cl	45339748	XHWQRPUTOGKPEE-UHFFFAOYSA-N	294.185	4.051	0	1	CIAF	
Fc1ccc(Oc2cc(NC3CCCCC3)ncn2)cc1	82067543	UJYDVJIBLJLJTM-UHFFFAOYSA-N	287.338	4.153	0	1	CIAF	
Cc1coc2cc3oc(C(=O)N4CCCC4)c(C)c3cc12	103248331	LMHZDVGSGVPNAM-UHFFFAOYSA-N	283.327	4.032	0	1	CIAF	
CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C=O)c1O	145274203	RUHRYKCYHMUSIO-NTUHNPAUSA-N	274.360	4.146	0	1	CIAF	
Cc1cc2[nH]c(-c3ccc(Br)o3)nc2cc1F	587008750	WHNSKCDBABNRNI-UHFFFAOYSA-N	295.111	4.033	0	1	CIAF	
Cc1nc2cccc3c2c(c1CC(F)=C(F)F)CC3	587209544	QUVHAWPQYIMZBC-UHFFFAOYSA-N	263.262	4.262	0	1	CIAF	
Oc1c(-c2ccccc2Cl)[nH]c2cc(F)ccc12	587633096	RNAXOWLQAODQPP-UHFFFAOYSA-N	261.683	4.333	0	1	CIAF	
Oc1cccc2ccc(-c3cc4cc(F)ccc4[nH]3)nc12	1857636765	PZNPHZBHTRQTDN-UHFFFAOYSA-N	278.286	4.228	0	1	CIAF	
C[C@H](Oc1ccccc1-c1ccccc1)C1=NCCC1	13585622	XTQYZOCQEJTIQI-AWEZNQCLSA-N	265.356	4.356	0	1	CIAF	
CCOc1cccc(-n2c(C)c3c(C)nnc(C)c3c2C)c1	28756418	PELWJJXZULETKS-UHFFFAOYSA-N	295.386	4.053	0	1	CIAF	
Clc1ccc(-c2cnnn2-c2ccc(Cl)cc2)cc1	40981027	RXDUBIUDBWNEMF-UHFFFAOYSA-N	290.153	4.241	0	1	CIAF	in-vivo
COc1ccc(C)c(-c2cc3ccc(C)cc3c(N)n2)c1	58582119	OSVAPHDJGICKME-UHFFFAOYSA-N	278.355	4.109	0	1	CIAF	
Cc1cccc(-c2nc(CNc3ccccc3)co2)c1	72185176	YHVMOQWERDMHFV-UHFFFAOYSA-N	264.328	4.262	0	1	CIAF	
COC(=O)C1=C(c2ccc(Cl)cc2Cl)[C@@H]2CC[C@@H]1C2	101425266	FTHIFOZLTXZJMC-RKDXNWHRSA-N	297.181	4.350	0	1	CIAF	
CCCC[C@H](CC)C/C(=C\[C@@]1(CC)OC(=O)C[C@@H]1O)CC	238784558	LXZFHDASUHPSMA-BSKGLGMISA-N	296.451	4.386	0	1	CIAF	
S=c1[nH]nc(C2=C(Cl)c3ccccc3CCC2)o1	299858558	DSZCOSXCARRMHW-UHFFFAOYSA-N	278.764	4.176	0	1	CIAF	
COc1cc(Cl)ccc1-c1nc2cc(C)cc(F)c2[nH]1	587066206	JBQUGJFWCXPZHZ-UHFFFAOYSA-N	290.725	4.339	0	1	CIAF	
Cc1nn(C)c(C)c1-c1[nH]c2c(C)cc(Cl)cc2c1C	587626071	CQDJYDDKFVUSKT-UHFFFAOYSA-N	287.794	4.455	0	1	CIAF	
COc1ccc2sc(C(=O)Nc3ccccc3)cc2c1	1772652475	RYIBYMJDMOQQBG-UHFFFAOYSA-N	283.352	4.162	0	1	CIAF	
Cc1nc(Nc2cnc3ccccc3c2)c(C)c(C)c1O	1857765863	PAQMYQIRBQJXRG-UHFFFAOYSA-N	279.343	4.004	0	1	CIAF	
C[C@@H](c1ccc2c(c1)Cc1ccccc1-2)n1ccnc1	20453	QOKBMECMKDLYIV-ZDUSSCGKSA-N	260.340	4.064	0	1	CIAF	in-vivo
S=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1	6576335	SYJYRVGOOBZSGE-UHFFFAOYSA-N	264.353	4.130	0	1	CIAF	
CC[C@H](C)c1nc2cc(Cl)c(Cl)cc2n1C	28889983	LJGFVSKIENTFAB-ZETCQYMHSA-N	257.164	4.394	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(C)cc2)C[C@H]2C[C@@H]3CCN2[C@@H]31	36093120	GZWGAKOZADNOEU-VHPHOLNESA-N	269.432	4.361	0	1	CIAF	
CCCCNC(=O)Oc1cccc(-c2ccccc2)c1	40833951	KILLQYKNNVPEJL-UHFFFAOYSA-N	269.344	4.242	0	1	CIAF	in-vivo
Cc1ccc2oc(-c3cc(F)c(F)c(F)c3F)nc2c1	103177281	ZRTACVDMJGVXJX-UHFFFAOYSA-N	281.208	4.360	0	1	CIAF	
c1ccc2c(c1)[C@H]1[C@@H]3CCCCN3[C@H]2[C@@H]2CCCC[C@@H]12	195364138	QEJMRCZGZHIZSC-IQZDNPOKSA-N	267.416	4.499	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1	586887739	HMYLBICLKZMWKN-PWCHPLFNSA-N	270.163	4.168	0	1	CIAF	
CCC[C@]1([C@@H](C)CC)CC(=O)c2cc(C)cc(N)c2O1	587404246	VNPGAURJRQWCHZ-YVEFUNNKSA-N	275.392	4.127	0	1	CIAF	
CCC[C@@H](c1nc2c(Cl)ccnc2[nH]1)C(C)C	587954565	ADNHDKKOVKCSAF-SECBINFHSA-N	251.761	4.151	0	1	CIAF	
CCCC[C@H](CC)COc1cccc(-c2nnc(O)o2)c1	1857762593	SXJAEMVSRDFJMT-LBPRGKRZSA-N	290.363	4.037	0	1	CIAF	
CCC=CCC=CCC=CCc1cc(O)cc(O)c1	2356391145	RQTVSRPYMFWJLM-UHFFFAOYSA-N	258.361	4.499	0	1	CIAF	
CC(=O)Nc1nc(-c2cc(Cl)c(Cl)s2)cs1	109724	MDZDHZNHYGFGHT-UHFFFAOYSA-N	293.200	4.137	0	1	CIAF	
C1=C(c2ccc(-c3ccccc3)cc2)C2CCN1CC2	1483143	CCTGNVBNHKJUGD-UHFFFAOYSA-N	261.368	4.420	0	1	CIAF	
CN(C)CCSc1nc2ccccc2cc1C(C)(C)C	26377916	KLRPONMLPRNEGN-UHFFFAOYSA-N	288.460	4.186	0	1	CIAF	
C[C@]1(Cc2ccccc2)CC(c2ccc(Cl)cc2)=NO1	95584168	VQZLZKMDVOHZKK-KRWDZBQOSA-N	285.774	4.466	0	1	CIAF	
CCCC(CCC)NC(=O)c1cccc(C(F)(F)F)c1	114428979	BYERWAXWQNDKRF-UHFFFAOYSA-N	287.325	4.404	0	1	CIAF	
Nc1oc2cnccc2c1Nc1ccc(C(F)(F)F)cc1	222930468	ACRUVXKHTGBCGW-UHFFFAOYSA-N	293.248	4.172	0	1	CIAF	
O=C1CCC[C@@H](c2nc3cc(Cl)c(F)c(F)c3[nH]2)CC1	586884027	JLKAZBYLCIAEOM-SSDOTTSWSA-N	298.720	4.111	0	1	CIAF	
Oc1ccc(-c2nc3ccc4c(c3[nH]2)CCCC4)c(Cl)c1	587054662	QBTISGIJGVNAAP-UHFFFAOYSA-N	298.773	4.468	0	1	CIAF	
COc1cc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2cc1C	587161344	MXQNYHFTMQVSOF-UONOGXRCSA-N	296.345	4.290	0	1	CIAF	
O=c1c2ccccc2sn1-c1ccc(Cl)cc1Cl	61956259	NBFFOCQKEJRAPM-UHFFFAOYSA-N	296.178	4.359	0	3	CIAF	
COC(=O)c1ccc(Oc2ccc(Cl)cc2Cl)o1	164558	XOONAKBUSKKNDN-UHFFFAOYSA-N	287.098	4.165	0	1	CIAF	
CC(C)=CCc1c(O)cc(/C=C\c2ccc(O)cc2)cc1O	14819713	WWFOQQIWOKJBSJ-PLNGDYQASA-N	296.366	4.483	0	1	CIAF	endogenous,in-man
Cc1cccc(NN2C(S)=N[C@H](C)[C@@H]2c2ccccc2)c1	29336399	DNCUOZYPBWVLIJ-CZUORRHYSA-N	297.427	4.053	0	1	CIAF	
CC1(C)CCC[C@]2(C)c3ccc(O)cc3C(=O)C[C@@H]12	34472392	XTNLVPCGNKCYPU-DOTOQJQBSA-N	258.361	4.063	0	1	CIAF	
c1ccc(CC[C@@H]2CC(Cc3ccccc3)=NO2)cc1	45498232	NASJEDRGLZZGAO-GOSISDBHSA-N	265.356	4.007	0	1	CIAF	
CCCCN[C@@H]1CC/C(C)=C\CC(C)(C)/C=C\[C@H](O)[C@@H]1C	169291184	CCVITBTWVUMCIE-LEVOSXRFSA-N	293.495	4.454	0	1	CIAF	
CCc1ccc(NC(=O)[C@H]2[C@@H]3/C=C/CCCC[C@@H]32)cc1	169294472	OYVUSKSAVUXUAZ-DXKQIRHGSA-N	269.388	4.180	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cc(Br)c(F)cc2[nH]1	586890301	OEPSYYDXHDXBNX-FUXBKTLASA-N	297.171	4.368	0	1	CIAF	
Cc1cccc2nc(-c3cccc4c3OCC4(C)C)[nH]c12	586911971	NAGYTHYBKRLOCU-UHFFFAOYSA-N	278.355	4.208	0	1	CIAF	
Cc1cc2nc(/C=C\c3ccsc3)[nH]c2cc1C	587026679	WUKLPONTISPBCU-ARJAWSKDSA-N	254.358	4.412	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc([C@@H]3C[C@@H]3C)o1)O2	587410921	HHXDRLRTPBPDHD-WVQJBOLRSA-N	297.354	4.000	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2ccc(C(=O)O)cc2[nH]1	587966131	AWGNLXFSJXZQKD-FMIVXFBMSA-N	284.359	4.411	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CCCC=C2OC	963244980	ZDARWCNXHWFDEW-BEFAXECRSA-N	285.431	4.253	0	1	CIAF	
Cc1ccccc1Cc1ccc(-c2csc(=N)[nH]2)cc1	1857562378	QYQNKQMKHLJPQM-UHFFFAOYSA-N	280.396	4.122	0	1	CIAF	
CCCCN1CSC(=S)N([C@@H](C)c2ccccc2)C1	1857774176	JXIMNOLKIWFZGQ-ZDUSSCGKSA-N	294.489	4.098	0	1	CIAF	
CC(=O)O[C@H](C)CCC=CCC=CC=CCc1cccnc1	2356383862	BAXOOIWJRVTJKA-QGZVFWFLSA-N	299.414	4.415	0	1	CIAF	
S=C1Cc2cc3ccccc3nc2-c2ccccc2N1	1647448	IQJXCSSFHCGRMU-UHFFFAOYSA-N	276.364	4.197	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2cccc(C(C)=O)c2[C@H]1C	13740179	XNWAWODVOOTTKE-KSSFIOAISA-N	287.447	4.430	0	1	CIAF	
Cc1cccc(N(C)c2ncnc3cc(C)c(C)cc23)c1	27418348	APLZPLMCUGKELH-UHFFFAOYSA-N	277.371	4.323	0	1	CIAF	
NC[C@H]1C[C@@H]1c1cccc(-c2cc3ccccc3o2)c1	34893649	MEZFLYFKNMLMAQ-HZPDHXFCSA-N	263.340	4.162	0	1	CIAF	
CC(C)(C)c1ccc2c(c1)[nH]c1ccc(C(=O)O)cc12	53276489	DIDFDNKTXWWCAJ-UHFFFAOYSA-N	267.328	4.317	0	1	CIAF	in-vivo
CC[C@H](COc1cccc(Cl)c1)Oc1ccc(C)nc1	103282103	VLMVWXYSDKRVOG-CQSZACIVSA-N	291.778	4.280	0	1	CIAF	
CN1Cc2cc(O)ccc2[C@@H](c2ccc3sccc3c2)C1	165283628	ZDZGDSLKDOSHHZ-QGZVFWFLSA-N	295.407	4.184	0	1	CIAF	
Cc1ccc(C)c2[nH]c(CCC(=O)c3ccc(F)cc3)nc12	587162117	HMOILVIPCQECER-UHFFFAOYSA-N	296.345	4.134	0	1	CIAF	
Fc1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2c1	587175916	XYUYXLVZVFOXGU-UHFFFAOYSA-N	270.238	4.254	0	1	CIAF	
CC(C)SC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587530005	AOTSCBKRFDGPQM-ZDUSSCGKSA-N	290.428	4.041	0	1	CIAF	
O=C(c1c(-c2ccccc2)[nH]c2cccc(F)c12)C(F)F	587634109	SKHCQYWNIGZWKV-UHFFFAOYSA-N	289.256	4.422	0	1	CIAF	
Clc1cnc2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc2c1	587964542	BTLLMSSWKAOWII-UHFFFAOYSA-N	299.805	4.451	0	1	CIAF	
Clc1cccc(-c2[nH]cnc2-c2ccccc2)c1	653854386	DVVDQAHROXHPPQ-UHFFFAOYSA-N	254.720	4.397	0	1	CIAF	
CCCC/C=C/[C@H](NC(=O)c1ccco1)c1ccccc1	5977938	FXTVZTGRYWEPAR-RCLKMUNOSA-N	283.371	4.497	0	1	CIAF	
CCC1=C[C@@H]2Cc3nc4ccccc4c(N)c3[C@H](C1)C2	13471444	RNTAEWUQJLKDIO-QWHCGFSZSA-N	264.372	4.203	0	1	CIAF	
S=c1[nH]c(C2CCCCC2)nn1Cc1ccccc1	13536805	FVCJPVUHSQFEMP-UHFFFAOYSA-N	273.405	4.037	0	1	CIAF	
Oc1cccc([C@H]2Oc3ccc(O)cc3[C@H]3CCC[C@H]32)c1	28821978	LMFHDCLCGCICJP-HDMKZQKVSA-N	282.339	4.115	0	1	CIAF	
O=c1[nH]c(C2CCCCC2)nc2c1sc1ccccc12	49068721	KCMYKMTVUIGZQQ-UHFFFAOYSA-N	284.384	4.186	0	1	CIAF	
c1ccc2cc(-n3ccnc3-c3ccncc3)ccc2c1	71294792	QDRXGPKEZPUUTQ-UHFFFAOYSA-N	271.323	4.088	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2C	100812607	QCRUGFCHRLZVTK-XMTFNYHQSA-N	257.421	4.361	0	1	CIAF	
Cc1cncc2[nH]c(-c3ccc(-c4nccs4)cc3)nc12	587023567	MLCKAQYWXBLCKM-UHFFFAOYSA-N	292.367	4.057	0	1	CIAF	
Fc1ccc(/C=C/c2nc3cccc(F)c3[nH]2)c(F)c1	587150192	QJPCTUOTGHWJNP-FNORWQNLSA-N	274.245	4.151	0	1	CIAF	
Cc1ccc([C@@]2(C)NCCc3c2sc(C)c3C)cc1F	963026942	PLZHQFZJXCMKHT-QGZVFWFLSA-N	289.419	4.222	0	1	CIAF	
Cc1cc(-c2ccc3cc(CO)ccc3c2)ccc1O	1857555686	IEMXNMLEEZIQSC-UHFFFAOYSA-N	264.324	4.013	0	1	CIAF	
Cc1cccc(Nc2cc(C)c3c(=O)cccc-3[nH]2)c1C	100563570	RAQVEBRADZDXNM-UHFFFAOYSA-N	278.355	4.149	0	3	CIAF	
Fc1ccc(-c2ccc3c(c2)CC[C@@H]3n2ccnc2)cc1	3823025	ZJTFIFXDFUCONI-SFHVURJKSA-N	278.330	4.225	0	1	CIAF	
CC(/C=C/C=C(\C)c1ccc2c(c1)C(C)(C)CO2)=C\C(=O)O	13781194	COEVCTWDIQBWEC-SEBRYRKESA-N	298.382	4.347	0	1	CIAF	
CC1(C)[C@H](c2cc(Cl)cc(Cl)c2)[C@H]1n1ccc(N)n1	29481572	IMLHSANQBJTTLA-CHWSQXEVSA-N	296.201	4.137	0	1	CIAF	
CC1=N[C@H](C)Cc2c(-c3cccc(Cl)c3)ccc(O)c21	64453469	FVIXUPFAKHRCDJ-SNVBAGLBSA-N	285.774	4.466	0	1	CIAF	
CCC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(C(C)C)cc1)N2	169330086	CANHDSFHJWZGEY-MJQMVNBJSA-N	285.431	4.013	0	1	CIAF	
C[C@H]1c2c([nH]c3c(Cl)cccc23)C[C@H]2CCN(C)C[C@H]21	169373654	VEUXYGZLUPKDJO-WZRBSPASSA-N	288.822	4.049	0	1	CIAF	
CCCC[C@@H]1CN(c2cccc3ccccc23)CC[C@H]1N	253654717	CPKGFALQFTVZTA-SJLPKXTDSA-N	282.431	4.184	0	1	CIAF	in-vivo
Cc1nc(C)c(-c2cc([C@H](C)c3ccccc3)[nH]n2)s1	584904677	BUFWVGVUFJNORA-SNVBAGLBSA-N	283.400	4.302	0	1	CIAF	in-vitro
Cc1ccc2nc([C@@H]3SCCc4sccc43)[nH]c2c1	587036409	ABHALVCVPBHJCP-CQSZACIVSA-N	286.425	4.312	0	1	CIAF	
Fc1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1	587083909	CAGBVLCPYMRQTO-UHFFFAOYSA-N	282.105	4.071	0	1	CIAF	
Cc1c(F)cc(-c2nc3c(C)ccc(C)c3[nH]2)cc1F	587133328	SZAFHXFNFVYTPQ-UHFFFAOYSA-N	272.298	4.433	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@@H](C)CC(C)C)O2	587404824	ZTXSCHXYTKCFMG-UGSOOPFHSA-N	289.419	4.373	0	1	CIAF	
Cc1ccc(F)c([C@H]2c3ccc(F)cc3C[C@H]3CCCN32)c1	963117905	ZOHTYOXBGDYLKQ-DNVCBOLYSA-N	299.364	4.383	0	1	CIAF	
Oc1ccc(-c2cc3ccccc3[nH]2)c2cccnc12	1857637013	JSVZIJJFLYAIKD-UHFFFAOYSA-N	260.296	4.089	0	1	CIAF	
C[C@]1(CCO)CC[C@H]2C(=CC[C@H]3[C@@](C)(O)CCC[C@]23C)C1	1911583681	HCINTOUWEBPUIJ-VHPHOLNESA-N	292.463	4.063	0	1	CIAF	
Cc1cc(O)c2c(c1)O[C@]1(C(C)C)CC[C@@H](C)C[C@H]21	2356283977	JEAPTBQDYOJQDQ-NDGTYSDOSA-N	260.377	4.391	0	1	CIAF	
Cc1ccc2c(=O)cc(-c3cccc4ccccc34)[nH]c2n1	6488318	OKZRVQQAEAXGHY-UHFFFAOYSA-N	286.334	4.052	0	1	CIAF	
CC(C)=CCN1CC[C@@]2(c3cccc(O)c3)CCCC[C@H]2C1	27633539	JIJACGAJAQVADP-AZUAARDMSA-N	299.458	4.492	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2ccc3occc3c2)C1	43104624	YSXLAKJPPGTIOK-KRWDZBQOSA-N	263.340	4.010	0	1	CIAF	
c1ccc(CN2CC[C@@]3(CCCc4sccc43)C2)cc1	169324137	OWPVMAGMWADQFI-SFHVURJKSA-N	283.440	4.228	0	1	CIAF	
Cc1ccccc1C(=O)[C@H](c1ccccc1)c1ccccn1	169333182	BZFXFPQHCLGJCL-LJQANCHMSA-N	287.362	4.405	0	1	CIAF	
c1cc2c(cc1C1CCCCC1)[C@@H]1CCC[C@@H]3NCCN2[C@H]31	226513953	SLFONAPNABZWGN-QRFRQXIXSA-N	296.458	4.162	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCC1(C)C)CC2=O	587476734	AQOIENLLBTYQEC-SFHVURJKSA-N	288.387	4.259	0	1	CIAF	
CSc1ccc2nc(COc3cccc(C)c3C)[nH]c2c1	587563293	BITBBOFRFXCIBA-UHFFFAOYSA-N	298.411	4.481	0	1	CIAF	
FC(F)(F)c1ccc(-c2cncnc2-c2ccco2)cc1	653914427	VKOMTDMFXGNHMN-UHFFFAOYSA-N	290.244	4.422	0	1	CIAF	
Cc1c(F)ccc2c1[C@@]1(NCC2)c2ccccc2CC1(C)C	962373782	JNIKAJOIPPOCBB-FQEVSTJZSA-N	295.401	4.106	0	1	CIAF	
CN(C/C=C/C1CCCC1)Cc1cccc2cc[nH]c12	1772612260	XNEDEPKNPNRLTL-VMPITWQZSA-N	268.404	4.346	0	1	CIAF	
CCCCCCN(C(C)=O)c1ccccc1OCCC	1772650742	CVORIJWWCQFYIG-UHFFFAOYSA-N	277.408	4.409	0	1	CIAF	
CN(C)Cc1cn(Cc2ccccc2)c2ccc(Cl)cc12	1857654876	KHHGWOOIUNVDOZ-UHFFFAOYSA-N	298.817	4.405	0	1	CIAF	
Fc1ccccc1-c1cc(=S)c2cc3c(cc2[nH]1)OCO3	1861891	RTKBTOBVVVSYDO-UHFFFAOYSA-N	299.326	4.432	0	1	CIAF	
C=C1C=CN(Cc2ccccc2)c2ccc(OC)cc21	45300426	RKHUZSPQFLMETN-UHFFFAOYSA-N	263.340	4.242	0	1	CIAF	
OCCCCC[C@@H](O)c1ccc(-c2ccccc2)c(F)c1	58591701	SFOBAUZXGYYAMF-GOSISDBHSA-N	288.362	4.079	0	1	CIAF	
CCO[P@](=O)(NC(C)C)Oc1ccc(C)cc1Cl	72122892	JTTHKUQVPWCYDM-GOSISDBHSA-N	291.715	4.170	0	1	CIAF	
CCN(Cc1cnc[nH]1)c1cccc(Oc2ccccc2)c1	96177524	OQRPFNQFBZXSAE-UHFFFAOYSA-N	293.370	4.229	0	1	CIAF	
Fc1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586883412	JIDTXMFZONKMQL-NDBFUVGKSA-N	270.351	4.170	0	1	CIAF	
Cc1ncsc1CCc1nc2cc(Cl)cc(C)c2[nH]1	587027249	SOBFKXMJSAHWEQ-UHFFFAOYSA-N	291.807	4.075	0	1	CIAF	
COCCCCCC[C@@H]1C[C@H]2[C@@H]3[C@H]4[C@H]5CC[C@H]5[C@H]4[C@H]3[C@H]12	2356439059	CTAAJYJEMMTTGX-MYQQUYCWSA-N	274.448	4.367	0	1	CIAF	
COc1cccc(-c2cncnc2Nc2ccc(F)cc2)c1	4239353	ALDVLYQSGVRWIU-UHFFFAOYSA-N	295.317	4.035	0	1	CIAF	
CC[C@H](c1ccc(O)cc1)[C@@H](CF)c1ccc(O)cc1	5925933	ZGFBTQKUHZZJOK-SJORKVTESA-N	274.335	4.345	0	1	CIAF	
Clc1ccc([C@@H](c2ccccc2)n2ccnc2)cc1	27435313	IVFZDCRXVIUCNX-MRXNPFEDSA-N	268.747	4.174	0	1	CIAF	
CC[C@@H](C)Nc1cc(Oc2cccc3cccnc23)ncn1	82067561	RPPBWTUGRFONGD-GFCCVEGCSA-N	294.358	4.028	0	1	CIAF	
O=C(O)C[C@@H]1c2ccccc2-c2ccc3ccccc3c21	95618174	GQNBDGXKDJSVGQ-QGZVFWFLSA-N	274.319	4.427	0	1	CIAF	endogenous,in-man
OCCCCCCCC[C@@H]1C[C@@H]2[C@@H]3[C@H]4[C@H]5CC[C@H]5[C@H]4[C@H]3[C@@H]21	231931943	OMPYRTSKXURLIN-VBPOPOOXSA-N	288.475	4.494	0	1	CIAF	
CC12CCC(CC1)[C@@]2(C)COC(=O)/C=C/c1ccccc1	238737892	IDKOYGQJQUSVTK-DJEKJJMLSA-N	284.399	4.459	0	1	CIAF	
CC1(C)C=Cc2c(c(C=O)cc3c2[nH]c2cc(O)ccc23)O1	238774527	MTAMNOLZFGRVQH-UHFFFAOYSA-N	293.322	4.023	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(Br)c(F)c2[nH]1	586893856	YYQKNADKXUWKJK-UHLUBPPHSA-N	297.171	4.368	0	1	CIAF	
Fc1ccc(S)cc1-c1nc2ccc3ncccc3c2[nH]1	587142681	KTYPSURRSXHPTI-UHFFFAOYSA-N	295.342	4.206	0	1	CIAF	
Fc1ccc(/C=C\c2nc3cccc(F)c3[nH]2)c(F)c1	587150191	QJPCTUOTGHWJNP-ALCCZGGFSA-N	274.245	4.151	0	1	CIAF	
Cc1ccc(COc2ccc3c(c2)[C@@H](C(C)C)C(=O)N3)cc1	1857542148	IGKCPJYWZRJLHI-GOSISDBHSA-N	295.382	4.266	0	1	CIAF	
O=NC=C1C=CC=CN1Cc1ccc(Br)s1	1857621504	VIGFSLWMRUUWEP-UHFFFAOYSA-N	297.177	4.004	0	1	CIAF	
Cc1ccccc1-c1nc(NC2CC2)c2ccccc2n1	4265889	NBYOHLXUIGJCAC-UHFFFAOYSA-N	275.355	4.180	0	1	CIAF	
c1ccc2c(c1)CSc1ccccc1[C@@H]2n1ccnc1	4529058	JXOZAQMGCVRSGK-QGZVFWFLSA-N	278.380	4.127	0	1	CIAF	
C[C@@H]1[C@@H](c2ccc(O)cc2)O[C@H](c2ccc(O)cc2)[C@@H]1C	15054423	PIBJADPEZQHMQS-CMKMFDCUSA-N	284.355	4.183	0	1	CIAF	biogenic,in-vitro
FC(F)(F)c1ccc2c(c1)Oc1cccnc1S2	26994995	FDHAXQOUQAGVNM-UHFFFAOYSA-N	269.247	4.357	0	1	CIAF	
Cc1ccc([C@H]2c3ccccc3[C@H]3NCCC[C@H]32)cc1	27438465	APVSTFZRQYVDGA-GBESFXJTSA-N	263.384	4.181	0	1	CIAF	
Cc1ccc(C2=NO[C@](C)(c3ccc(Cl)cc3)O2)cc1	49784514	NNWREWBZPZQPTE-MRXNPFEDSA-N	287.746	4.230	0	1	CIAF	
Fc1cccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c12	587079296	CDMKLGLPPXBCKP-UHFFFAOYSA-N	299.736	4.358	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H](C)CC(C)(C)C1)O2	587410190	YSLFMOIFIUGFBV-KZULUSFZSA-N	287.403	4.127	0	1	CIAF	
O=C(O)c1cc2c(s1)-c1cc(F)cc(Cl)c1CC2	653695774	CTLWFVLVEGLKGF-UHFFFAOYSA-N	282.723	4.004	0	1	CIAF	
Cc1ccc(C(C)C)c(OC(=O)NC2CCCC2)c1	1772570154	WLAJIGRYVODJCD-UHFFFAOYSA-N	261.365	4.149	0	1	CIAF	
O=C(O)c1cc2cc(CCc3ccccc3)ccc2cc1O	1857555039	NGZIYVYXQQZYCJ-UHFFFAOYSA-N	292.334	4.029	0	1	CIAF	
Oc1nc2ccc(-c3c(Cl)cccc3Cl)cc2[nH]1	1857759375	DGLLVIVBOKDIKT-UHFFFAOYSA-N	279.126	4.242	0	1	CIAF	
Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)no1	13727661	PSMKRXKATCRNGD-UHFFFAOYSA-N	288.391	4.346	0	1	CIAF	
CN1[C@H]2CC[C@@H]1[C@@H](c1cnc(Cl)c(-c3ccccc3)c1)C2	28527005	IZAPZXWJLZOIJO-ZMSDIMECSA-N	298.817	4.352	0	1	CIAF	
Cc1cn2c(cc3ccccc32)c(-c2ccccc2)n1	28564169	GVZOSOOYXFZBLC-UHFFFAOYSA-N	258.324	4.463	0	1	CIAF	
Cc1cc(/C=C2\CCCN=C2c2cccnc2)cc(C)c1O	49803021	ZDBMHSQFMSDYEX-LFIBNONCSA-N	292.382	4.071	0	1	CIAF	
Fc1ccc(C2=NO[C@H]3CCCC[C@@H]23)cc1C(F)(F)F	95574951	DAJKCHRFTLWSQQ-SKDRFNHKSA-N	287.256	4.138	0	1	CIAF	
CCOCCCCOc1ccc(CC(C)(C)C)cc1	103184817	PPSCUZGKELLVNH-UHFFFAOYSA-N	264.409	4.471	0	1	CIAF	
Clc1ccc2c(c1)C=C(/C=C/c1ccncc1)CO2	103232357	XAHCJLQKXMOWDD-OWOJBTEDSA-N	269.731	4.224	0	1	CIAF	
CC[C@@H](COc1ccc(Cl)cc1)Oc1ccc(C)nc1	103282107	BHXWLSSXUZQNJI-AWEZNQCLSA-N	291.778	4.280	0	1	CIAF	
CCOC(=O)c1ccc(NCCC[Si](C)(C)C)cc1	194975155	IUCZJQASJIBJKE-UHFFFAOYSA-N	279.456	4.004	0	1	CIAF	
C[n+]1c(/C=C/c2cc3ccccc3[nH]2)ccc2ccccc21	299844740	WWUYJYQWEXMWHM-UHFFFAOYSA-O	285.370	4.316	0	1	CIAF	
CCc1ccc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c2c1	587195020	FDZUSYRVLXYIBR-CYBMUJFWSA-N	293.414	4.343	0	1	CIAF	
Cc1ccc(C)c2[nH]c([C@H](C)c3ccc(N(C)C)cc3)nc12	587195103	GCFOAMZCIJYRFL-CQSZACIVSA-N	293.414	4.398	0	1	CIAF	
c1ccc(-n2cc(-c3cc4c5c(cccc5n3)CC4)cn2)cc1	587211324	PHQVGSFTEMJDLW-UHFFFAOYSA-N	297.361	4.186	0	1	CIAF	
CC(C)[C@H]1CCCc2nc3cccc4c3c(c21)CC4	587216017	YIXBMTDPUFQUFI-CYBMUJFWSA-N	251.373	4.409	0	1	CIAF	
COc1cc2c3c(c1)O[C@](C)(CCCC(C)C)[C@@H](C2)C3=O	587441616	HVQSGGNOVQSYGO-KBXCAEBGSA-N	288.387	4.028	0	1	CIAF	
CCCc1c(O)ccc2c1OC1(CCCCCC1)CC2=O	587486917	XPIKUPJKCHVGJF-UHFFFAOYSA-N	288.387	4.403	0	1	CIAF	
O=C(c1ccco1)c1c(C(F)(F)F)[nH]c2cccc(F)c12	587633991	SCSFYSNFILAWDM-UHFFFAOYSA-N	297.207	4.150	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(-c3c[nH]ccc3=N)c(C)c2c1	587642386	LUFHIXFVJXYYBG-NSHDSACASA-N	279.387	4.464	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@@]21CC[C@H](C)[C@H](C)C1	963016455	YWWQDDSMQPBWKH-LYOVBCGYSA-N	263.450	4.162	0	1	CIAF	
Cc1ccc(C)c2c1C[C@H]1c3ccsc3CCN1C2	1857750359	HUPTZMILTSBEBM-INIZCTEOSA-N	269.413	4.020	0	1	CIAF	
Clc1cccc2cc3c(nc12)-c1nc2ccccc2n1C3	1857763447	JDSOKNIXHYHLJH-UHFFFAOYSA-N	291.741	4.267	0	1	CIAF	
COc1c2occ3c2c(c2cccc(C)c12)[C@H](OC)OC3	2356694045	UJKPQTSPVADKCA-QGZVFWFLSA-N	284.311	4.078	0	1	CIAF	
C[C@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CN(C)C	26968002	SWRJSMRXMMXPDT-FHAUCDFBSA-N	277.411	4.091	0	1	CIAF	
CC(C)n1c(-c2ccccc2Cl)nc(=O)c2ccccc21	27649912	SJHBAVCHPSXCSM-UHFFFAOYSA-N	298.773	4.298	0	1	CIAF	
Oc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1	40848779	QNTQUYQWVSRBEI-UHFFFAOYSA-N	261.280	4.354	0	1	CIAF	
CN(C)CCSc1cccc(-c2ccccc2)c1	45366148	NDJKJLMJAGRKRK-UHFFFAOYSA-N	257.402	4.007	0	1	CIAF	in-vivo
CCC[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@@H]1N2C	100812609	QCRUGFCHRLZVTK-FJIDUMEYSA-N	257.421	4.361	0	1	CIAF	
COP(=O)(OC)[C@H](Nc1ccccc1)C1CCCCC1	103299930	JGZXNJWMYSJSNC-HNNXBMFYSA-N	297.335	4.491	0	1	CIAF	
O=C(O)c1ccccc1/C=C\c1nc2cccc(Cl)c2[nH]1	586880932	DEOVUSSRNNIGLO-HJWRWDBZSA-N	298.729	4.085	0	1	CIAF	
C=Cc1ccc(-c2nc3c(ccc4ncccc43)[nH]2)cc1	586882232	WYDKFPPNHXEQTO-UHFFFAOYSA-N	271.323	4.421	0	1	CIAF	
Cc1cc2nc(/C=C\c3ccc(N)cc3)[nH]c2cc1Cl	587251930	RMWQEPKLALZFHN-DAXSKMNVSA-N	283.762	4.277	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc([C@H]3C[C@@H]3C)o1)O2	587410919	HHXDRLRTPBPDHD-PSVSLLHZSA-N	297.354	4.000	0	1	CIAF	
CCCc1c(O)ccc2c1OC1(CCCCC1)CC2=O	587485268	UHKDFHMDWAMVOG-UHFFFAOYSA-N	274.360	4.013	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H]([C@H](C)CC(C)C)CC2=O	587490735	UMBDJKJLCOFBQV-SJKOYZFVSA-N	290.403	4.361	0	1	CIAF	
CC(=O)c1c(-c2ccncc2)[nH]c2ccc(F)c(Cl)c12	587632208	GAVSQXXHRHXXTC-UHFFFAOYSA-N	288.709	4.225	0	1	CIAF	
Cc1c(C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12	587633444	DUAIBIFYNSQKCE-UHFFFAOYSA-N	267.172	4.270	0	1	CIAF	
COc1cncc2nc(/C=C(\C)CCC=C(C)C)[nH]c12	587968538	RSFCLXWUYBPFHS-XYOKQWHBSA-N	271.364	4.116	0	1	CIAF	
Clc1ccc2c(c1)CCN[C@@]21CCCC12CCCC2	963391284	RVQLSDNBPJBLKH-KRWDZBQOSA-N	275.823	4.425	0	1	CIAF	
Oc1cccc(CCN(CCc2ccccc2)C2CCC2)c1	1772609013	VFNFLZKTWLKZCO-UHFFFAOYSA-N	295.426	4.032	0	1	CIAF	
CC(/C=C/C=C1/C=C(c2cccnc2)CCC1)=C\CN	1857547840	VSPSEURIDFORMN-LOYRPECYSA-N	266.388	4.037	0	1	CIAF	
CC(C)c1cc2c(cc1O)[C@@H]1C[C@H](O)CC(C)(C)[C@@H]1CC2	2356506079	AJSGWTLZEUBGFV-RRQGHBQHSA-N	288.431	4.343	0	1	CIAF	
O=C(c1cc2ccccc2[nH]1)c1cc2cc(F)ccc2[nH]1	13687673	HXWDONFZGUZRTN-UHFFFAOYSA-N	278.286	4.019	0	1	CIAF	in-vivo
CCCN(CCC)[C@H]1CCc2c(F)ccc(C(C)=O)c2C1	13759309	KEBFMKIINLQFBA-AWEZNQCLSA-N	291.410	4.008	0	1	CIAF	
CC/C(=C\c1cc(O)cc(O)c1)c1cccc(F)c1	40891851	XMBKCBHNFMSAEA-WUXMJOGZSA-N	258.292	4.188	0	1	CIAF	
Cc1ccc([C@H]2ON=C(c3cccc(Cl)c3)O2)cc1	42889763	ROFXJDBOYQSWTM-OAHLLOKOSA-N	273.719	4.056	0	1	CIAF	
OCCCCCCCC[C@@H]1C[C@H]2[C@H]1[C@@H]1[C@@H]3[C@H]4CC[C@@H]4[C@H]3[C@@H]21	102186199	OMPYRTSKXURLIN-JUPVJGKVSA-N	288.475	4.494	0	1	CIAF	
Fc1ccc(C2=NOCc3ccc(Cl)cc32)cc1Cl	103188553	XMXAFVTZLZVXSE-UHFFFAOYSA-N	296.128	4.415	0	1	CIAF	
Oc1c2c(c(O)n1-c1ccc3ccccc3c1)[C@H]1C=C[C@@H]2C1	169718579	FHWJJPSAQQZCSI-OKILXGFUSA-N	289.334	4.182	0	1	CIAF	
Fc1cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1F	586886012	YOJGEKMLMGNKBD-YBIKONCISA-N	288.341	4.309	0	1	CIAF	
CCO[C@@H](C)c1nc(C)c(-c2nc3ccccc3[nH]2)s1	587014814	RGLYXJGXEIFMOV-JTQLQIEISA-N	287.388	4.092	0	1	CIAF	
Cc1ccc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc2n1	587034855	ZRMIAOGVDHGRQE-SECBINFHSA-N	283.400	4.120	0	1	CIAF	
Cc1cc(Cl)cc2nc(-c3cc(F)c(N)c(F)c3)[nH]c12	587135237	WJCMEEGELMPWPG-UHFFFAOYSA-N	293.704	4.052	0	1	CIAF	
CC(=O)OC[C@]1(C)[C@@H]2C=C(C)CCC=C(C)CC[C@H]21	2356784482	OSXSEGWPFKBNJD-ZACQAIPSSA-N	262.393	4.268	0	1	CIAF	
C/C=C/COc1cc(NC(=S)OC(C)C)ccc1Cl	5566339	LBYJZZVZGAZWLU-SNAWJCMRSA-N	299.823	4.417	0	1	CIAF	
CC(C)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12	13583679	XMPVRZGJAQOXGV-UHFFFAOYSA-N	269.300	4.029	0	1	CIAF	in-vivo
CCCC[C@H]1CN(c2cccc3ccccc23)CC[C@@H]1N	28821823	CPKGFALQFTVZTA-WMZOPIPTSA-N	282.431	4.184	0	1	CIAF	in-vivo
c1ccc(CCNc2nccc3[nH]c4ccccc4c23)cc1	40973344	PNQVUOMNSMHNSU-UHFFFAOYSA-N	287.366	4.371	0	1	CIAF	
Cc1ccc(C23C[C@H]4C[C@H](C2)CC([C@@H](C)N)(C4)C3)cc1C	101982109	OUCDHLGWYZOVEX-FMZDRFFOSA-N	283.459	4.489	0	1	CIAF	
Oc1ccccc1-c1cc(-c2ccc(F)cc2)[nH]c(=S)n1	103212763	ADGCIOVNKLAMMH-UHFFFAOYSA-N	298.342	4.318	0	1	CIAF	
Cc1cc(Cl)cc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c12	586903205	OISPWBGTEDXCNP-ZFWWWQNUSA-N	298.773	4.094	0	1	CIAF	
Cc1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1C	587016035	DZUWFLZOGZQZTP-CYBMUJFWSA-N	299.399	4.155	0	1	CIAF	
O=C1C[C@@H]([C@H]2C[C@@H]3C=C[C@H]2C3)Oc2c1ccc1c2CCCC1	587528200	YXSFMCLRNDCIJS-DTPILHQWSA-N	294.394	4.111	0	1	CIAF	
CCCC[C@H](CC)CC(=C[C@]1(CC)OC(=O)C[C@@H]1O)CC	2356616953	LXZFHDASUHPSMA-ZVZYQTTQSA-N	296.451	4.386	0	1	CIAF	
Nc1sc2c(c1C(=O)c1cccc3ccccc13)CCC2	13493360	UNMURWIMOMQPMG-UHFFFAOYSA-N	293.391	4.203	0	1	CIAF	
Fc1ccc(Nc2nnc(-c3ccc(F)cc3)s2)cc1	28638930	JVXRQUXWEVWAKJ-UHFFFAOYSA-N	289.310	4.227	0	1	CIAF	
CN(C)c1cccc(C2=CC(C)(C)Oc3cc(O)ccc32)c1	169328456	BGSAVZDFYBDMDJ-UHFFFAOYSA-N	295.382	4.061	0	1	CIAF	
Cc1sc2cc(Cl)ccc2c1[C@@H]1C=CNC=N1	218949357	JPGQYECCEDPGJR-NSHDSACASA-N	262.765	4.049	0	1	CIAF	
CC(=O)O[C@@]1(C)CC[C@@H]2[C@@H]([C@@H]3[C@@H](C)CC[C@@H]31)C2(C)C	238775686	RBKZSYFCQJXCHB-YSZIICFESA-N	264.409	4.037	0	1	CIAF	
CCCCCN1[C@H]2CCC[C@@](c3cccc(O)c3)(C2)[C@H]1C	299846648	JCBHYDZVEVALEX-HHXXYDBFSA-N	287.447	4.467	0	1	CIAF	
N[C@@]1(c2ccc3ccccc3c2)C[C@@H]1c1ccc(F)cc1	299853770	PSHJCIYTQFLPRP-RTBURBONSA-N	277.342	4.320	0	1	CIAF	
Clc1cncc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586883679	KVJYQWXEDSOQDC-ZSYFIWHWSA-N	287.794	4.079	0	1	CIAF	
Cc1nccc2[nH]c(-c3cccc(F)c3C(F)(F)F)nc12	587098674	WTZWONYKSITASP-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@H](C3CCCC3)C1)O2	587406390	GUIFDIFSZLHXPR-LIRRHRJNSA-N	299.414	4.272	0	1	CIAF	
OCc1[nH]c2ccc(F)c(Cl)c2c1-c1ccc(F)cc1	587630062	FFJGSMPXQDDADU-UHFFFAOYSA-N	293.700	4.259	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1C(=O)N[C@H](C)c1ccccc1	587635999	WOCDZPRAIPVVKW-LLVKDONJSA-N	296.345	4.106	0	1	CIAF	
COc1ccc(-c2nc3c(C)ccc(C)c3[nH]2)c(OC)c1C	587786928	HYNCGPMAYHUDKC-UHFFFAOYSA-N	296.370	4.172	0	1	CIAF	
CC[C@@H](C)CCCCc1cc(=O)c2ccccc2[nH]1	1772635527	CQRBUVKYBKDUQH-CYBMUJFWSA-N	257.377	4.287	0	1	CIAF	
Cc1cc(C)cc(-c2cc(=O)c3cc(C)ccc3o2)c1	13491187	HGHBTGXYDJAZLB-UHFFFAOYSA-N	264.324	4.385	0	1	CIAF	
CCCc1sc(-c2ccccc2)nc1OC(=O)OCC	13822621	FTMXZMODWYYZNS-UHFFFAOYSA-N	291.372	4.298	0	1	CIAF	
c1ccc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1	26149474	NQALPKAYZMMWEC-AZUAARDMSA-N	277.411	4.239	0	1	CIAF	
C=C(c1cc(Cl)ccc1OCC(C)C)n1ccnc1	28766344	PYLKRJAXTMDBOX-UHFFFAOYSA-N	276.767	4.090	0	1	CIAF	
Cc1ccc(C2=C[C@H](c3ccc(F)cc3)N=C(S)N2)cc1	75253111	PEVYVQGZOJNBFC-MRXNPFEDSA-N	298.386	4.105	0	1	CIAF	
CN(C)C12C[C@@H]3CC(C)(C[C@H](C1)c1ccccc13)C2	82157702	ISDATCXSNGNPEL-MWABVPJASA-N	255.405	4.152	0	1	CIAF	
CC(C)CCN1CC[C@@]2(C)c3cc(F)ccc3C[C@H]1[C@@H]2C	100719808	QQOVHQPJWOEKRH-ZOCIIQOWSA-N	289.438	4.396	0	1	CIAF	
CC(C)=CC[C@@]12Cc3ccc(O)cc3[C@H]([C@@H]1C)[C@@H](C)CN2	102956805	GKRHGVFQRKXOAH-KODHJQJWSA-N	285.431	4.002	0	1	CIAF	
C[C@@H]1CCc2c(NC(=O)c3cccnc3Cl)cccc21	103178564	HJKGGXIHFGPGEU-SNVBAGLBSA-N	286.762	4.037	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2ccc3ccoc3c2)C1	149772260	FKCXCDFQELSYLK-KRWDZBQOSA-N	263.340	4.010	0	1	CIAF	
Cc1cc(C)c(CCCCNCc2ccccc2)c(C)c1O	169327727	VUGZFXRIYRVVCK-UHFFFAOYSA-N	297.442	4.430	0	1	CIAF	
Clc1ccnc2[nH]c([C@H]3Cc4ccccc4S3)nc12	587042490	KYPWLNYXQPCKHH-LLVKDONJSA-N	287.775	4.001	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3ccccc3[nH]2)c1F	587152470	OEPSTUKQONDHFV-MNOVXSKESA-N	270.282	4.112	0	1	CIAF	
CCC[C@]1([C@@H](C)CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587442660	MSRKEPIBHBASOK-UCMVZMLTSA-N	288.387	4.028	0	1	CIAF	
c1ccc(-c2cn([C@@H]3CCCCc4ccccc43)nn2)cc1	1857598536	STCDISXQWHNTTC-LJQANCHMSA-N	289.382	4.261	0	1	CIAF	
CC[C@H](C(=O)OC(C)C)c1ccc2ccccc2c1	36387588	KKMKFWXSTCBNQK-INIZCTEOSA-N	256.345	4.285	0	3	CIAF	
Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@@H]2c2cc(C)no2)N3C)cc1	36270993	JWOFBAPJYPWTNI-VXIBKDFQSA-N	296.414	4.025	0	1	CIAF	
COC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)cc1	40892872	IWQCEBRUBFXHBJ-UHFFFAOYSA-N	298.235	4.298	0	1	CIAF	
CC(C)c1cc2c(cc1O)C1=C(CC2)C(C)(C)CC[C@H]1O	66102349	VGYQUIDVXNWOOS-MRXNPFEDSA-N	286.415	4.396	0	1	CIAF	in-vitro
Cc1ccc(-c2cc(NC3CCC(C)CC3)ncn2)cc1	82161514	GOBGWWAQDABIEF-UHFFFAOYSA-N	281.403	4.443	0	1	CIAF	
CN(C)c1ccc(/C=C/c2c(F)cccc2Cl)cn1	299834847	VBJCHZCDERMVBG-SOFGYWHQSA-N	276.742	4.111	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(Br)cc(F)c2[nH]1	586887680	HEKPZTNBYPXRRQ-OQPBUACISA-N	297.171	4.368	0	1	CIAF	
c1ccc([C@@H]2Cc3c2nc2cccc4c2c3CC4)cc1	587213676	MDZKJLFFBHICRC-HNNXBMFYSA-N	257.336	4.021	0	1	CIAF	
C[C@@H]1[C@@H]2C=CC=C[C@@H]2CCN1Cc1c[nH]c2ccccc12	2356319605	QTWURKCKEDMFIS-INMHGKMJSA-N	278.399	4.121	0	1	CIAF	
CC(=O)N1Cc2ccccc2CSc2cc(C)ccc21	28570961	JPOGMKIGIZBKSJ-UHFFFAOYSA-N	283.396	4.154	0	1	CIAF	
c1ccc(C[C@H]2CN3CCC[C@H]3c3ccccc32)cc1	29230763	VKQZDROAOJIUQH-LPHOPBHVSA-N	263.384	4.163	0	1	CIAF	
CCCSc1ccc2c(c1)nc(C(F)(F)F)n2C	64512338	OILQFMYYWUZWHM-UHFFFAOYSA-N	274.311	4.094	0	1	CIAF	
C=C/C(C)=C/CC[C@@H](C)Cc1cc(C(=O)OC)co1	140189052	WAKUNXXLXARPFV-BWODNOAJSA-N	262.349	4.157	0	1	CIAF	
CCc1oc2ccccc2c1-c1nc2c(C)nccc2[nH]1	586903465	KCWHCIBFNBXXHP-UHFFFAOYSA-N	277.327	4.242	0	1	CIAF	
Fc1ccc(/C=C\c2nc3ccc(Cl)nc3[nH]2)c(F)c1	587147887	CKCNMVIMKPEKPK-KXFIGUGUSA-N	291.688	4.060	0	1	CIAF	
Clc1ccnc(-c2cc3c4c(cccc4n2)CC3)c1	587209396	OWENFJXCWWDCEC-UHFFFAOYSA-N	266.731	4.049	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cncc(C)c2[nH]1	587952103	LXFTWRDUXQQEOZ-ZLDLUXBVSA-N	287.407	4.313	0	1	CIAF	
C/C(=C\c1nc2ccc(CCO)cc2[nH]1)C1CCCCC1	587967912	NPUBIRXEDRJBGO-ACCUITESSA-N	284.403	4.081	0	1	CIAF	
Cc1ncc2n1[C@@H](C[C@H](O)C1CCCCC1)c1ccccc1-2	653766956	NKEKHLVRQVRHMC-HKUYNNGSSA-N	296.414	4.093	0	1	CIAF	
Cc1ccc2cc3cc(C(=O)NCCC(C)C)oc3nc2c1	429020	JDLHMDKKHVMCBI-UHFFFAOYSA-N	296.370	4.065	0	3	CIAF	
O[C@@H](c1ccc(F)cc1)c1nc(-c2cccs2)cs1	61929025	BGWWTQJPCMFROV-ZDUSSCGKSA-N	291.372	4.092	0	3	CIAF	
CCc1c(-c2ccc(O)cc2)c2ccc3cc(O)cc1n32	26400245	RHDBRQBCMWHOTA-UHFFFAOYSA-N	277.323	4.171	0	1	CIAF	
Cc1nc2ccc3cnc(Nc4ccccc4)nc3c2s1	45337705	DZTKJPVNRWPJLO-UHFFFAOYSA-N	292.367	4.292	0	1	CIAF	
CC1=Nc2ccccc2C[C@H](c2ccccc2F)N1C	101301427	RURMSXBJBLKGND-QGZVFWFLSA-N	268.335	4.105	0	1	CIAF	
CCC[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(F)cc1)N2C	169324101	RRYKNJJWPDGZLY-QZWWFDLISA-N	261.384	4.192	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cnc3ccccc3c2[nH]1	586890994	QNJWNVNJSGHZDD-BZNIZROVSA-N	251.333	4.015	0	1	CIAF	
CC(C)(C)c1ccc2nc(-c3cc(CO)ccc3F)[nH]c2c1	587140823	RVSWVWNCGNNPOH-UHFFFAOYSA-N	298.361	4.159	0	1	CIAF	
CC(C)[C@H](N)c1nc2ccc(Oc3ccccc3)cc2[nH]1	587258725	JLYIINSLJQPWLL-INIZCTEOSA-N	281.359	4.011	0	1	CIAF	
O=C1C[C@@H](C2CCCCC2)Oc2c1ccc1c2CCCC1	587523335	HVJAESWLSAUBQD-SFHVURJKSA-N	284.399	4.480	0	1	CIAF	
CC[C@H](C)c1nc2cc(Br)c(F)c(F)c2[nH]1	587955081	FRHWMQSQEWOLDL-YFKPBYRVSA-N	289.123	4.117	0	1	CIAF	
CCCC[C@@H](C)C[C@]1(C)C=C(CC)C(=CC(=O)OC)O1	2356778475	WEFGPUFCPQPWJS-CXAGYDPISA-N	280.408	4.385	0	1	CIAF	
CCCC/C=C\Cc1[nH]c2ccccc2c(=O)c1C	4805734	IUTFNOOGPQDULV-SREVYHEPSA-N	255.361	4.125	0	1	CIAF	
CC(C)=CCN1CCC2(CCCc3ccccc32)CC1	13455482	FZKJBLCZXHAPBD-UHFFFAOYSA-N	269.432	4.323	0	1	CIAF	
C[C@H](C(=O)O)c1cccc([C@H](C)c2ccccc2)c1	13646230	WHCCIVDFHWZGFN-OLZOCXBDSA-N	254.329	4.027	0	1	CIAF	in-vivo
COC(=O)C1=C(c2cccc(C(F)(F)F)c2)CCCC1	28714381	IXOXSNBFVBNEKC-UHFFFAOYSA-N	284.277	4.206	0	1	CIAF	
Cc1ccc(Oc2cc(C)cc(C)c2C)c(CC(=O)O)c1	28766502	OPPGJAGXHQIWRA-UHFFFAOYSA-N	284.355	4.340	0	1	CIAF	
Fc1ccc2c(c1)C[C@H]1C[C@@H](c3ccc(Cl)cc3)N2O1	96900888	LUXVUYAODRTYQM-HOCLYGCPSA-N	289.737	4.287	0	1	CIAF	
CCC[C@@H]1[C@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C	100812595	RRYKNJJWPDGZLY-WCXIOVBPSA-N	261.384	4.192	0	1	CIAF	
CC(=O)O[C@@H]1C/C=C(\C)CC[C@@H]2[C@H](/C=C/1C)C2(C)C	238751147	NHDCQMVLIJWKMN-XQONASBKSA-N	262.393	4.267	0	1	CIAF	
CC(=O)OCC1=C2C[C@H]3CC[C@@H](C)[C@]2(CC1)C3(C)C	238780569	PWEPWPMVGVWFFA-ZLENFMNRSA-N	262.393	4.102	0	1	CIAF	
CC/C=C\C/C=C/CCc1cc(=O)c2ccccc2[nH]1	238785624	XTVRYXAEHPUATN-WWVFNRLHSA-N	267.372	4.373	0	1	CIAF	
C/C(=C\C=C\C(C)(C)O)[C@H]1CCc2ccccc2C1	299828341	QUNGHNDAZDEGGQ-XPTMRMKASA-N	256.389	4.065	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1	586886807	DBTFSIZOCJAXBY-ZANVPECISA-N	268.282	4.485	0	1	CIAF	
CCc1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1	587017004	QUFXOKUAEGUTBH-AWEZNQCLSA-N	299.399	4.100	0	1	CIAF	
Fc1ccc2c(-c3nc4cccc(F)c4[nH]3)coc2c1	587174504	JXPIOJAYQHLFTF-UHFFFAOYSA-N	270.238	4.254	0	1	CIAF	
COc1cc(C)ccc1OCc1nc2ccc(C)c(C)c2[nH]1	587563769	IUYKAJNDZIUYJQ-UHFFFAOYSA-N	296.370	4.076	0	1	CIAF	
c1ccc(CCCC[N@@]2C[C@@H]2c2ccccc2)cc1	1857653255	JGLPIBSNKCVJDZ-MOPGFXCFSA-N	251.373	4.066	0	1	CIAF	
CC[C@@H](C)C=C(C)C=C[C@@H]1Cc2cccc(O)c2C(=O)O1	2356324295	IMZOZXSIXWLYOO-IUODEOHRSA-N	286.371	4.022	0	1	CIAF	
CCC1=CCN(CCc2c(C)[nH]c3ccccc23)CC1	12726350	XBJUVCIKXNYLKJ-UHFFFAOYSA-N	268.404	4.061	0	3	CIAF	
c1ccc(-c2nc(NCC3CC3)nc3ccsc23)cc1	61906766	RRRAINMZMKNMSP-UHFFFAOYSA-N	281.384	4.180	0	3	CIAF	
Cc1cc(C(C)(C)C)c(O)c2[nH]c(Cc3ccccc3)nc12	26288431	APAGDABMBXHTAG-UHFFFAOYSA-N	294.398	4.465	0	1	CIAF	
CN(C)Cc1ccccc1Oc1ccc(F)cc1Cl	29129832	BRMWMWORGPTOCB-UHFFFAOYSA-N	279.742	4.333	0	1	CIAF	
CN(C)[C@@H]1C[C@H](c2ccc(Cl)cc2)c2ccccc21	29479699	ZJFAPZUPMLSMHT-IAGOWNOFSA-N	271.791	4.478	0	1	CIAF	
COc1cccc(C(=O)c2csc(-c3ccccc3)n2)c1	40827660	SWFXLCIGQZQLPS-UHFFFAOYSA-N	295.363	4.050	0	1	CIAF	
CCOC(=O)N[C@H](c1ccccc1)c1ccc(Cl)cc1	198541229	OONZNPURRNJKJG-OAHLLOKOSA-N	289.762	4.176	0	1	CIAF	
CC[C@H](NC(=O)NCCCc1ccccc1)c1ccccc1	513896391	XCEHAZIIZAWEGH-SFHVURJKSA-N	296.414	4.070	0	1	CIAF	
CCCCC1CCC(c2nc3cc(N)c(N)cc3[nH]2)CC1	586885763	AEFZJLVDHBYKRG-UHFFFAOYSA-N	286.423	4.191	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)CC(CC(C)C)(CC(C)C)O2	587402798	HXYJWTXXRZZLEM-UHFFFAOYSA-N	289.419	4.373	0	1	CIAF	
Cc1c(-c2ccccn2)[nH]c2cc(Cl)c(F)cc12	587631493	CGZFPKJVWDSXMB-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2cccc(Br)c2[nH]1	587968257	YAQJGWTYYDUELP-NXEZZACHSA-N	291.192	4.395	0	1	CIAF	
CC(C)[C@@H]1C(=O)Nc2ccc(OCc3cccc(F)c3)cc21	1857611336	OXOUMXNWZGBJEW-KRWDZBQOSA-N	299.345	4.096	0	1	CIAF	
C[C@H](O)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	1857632630	HVDXEANMFLRWDO-GGSHGAKASA-N	298.426	4.165	0	1	CIAF	
Cc1ccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)cc1	1857632689	VDQIJELECMOGQQ-UHFFFAOYSA-N	279.339	4.161	0	1	CIAF	
CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2CO[C@H](O)[C@@H]12	2356415043	YDZSKTWMPFQAFE-UEILYKACSA-N	290.447	4.450	0	1	CIAF	
CSc1nnc(-c2ccccc2OCc2ccccc2)o1	28334206	WANLAANSZZWWRF-UHFFFAOYSA-N	298.367	4.038	0	1	CIAF	
CN[C@@H]1C[C@H](c2ccc(F)c(Cl)c2)c2ccccc21	29482886	NNGORYSTVYQGRR-CZUORRHYSA-N	275.754	4.275	0	1	CIAF	
CC[C@H](C)Nc1cc(Oc2ccccc2Cl)ncn1	82067590	OSIORJJRHOURRK-JTQLQIEISA-N	277.755	4.133	0	1	CIAF	
COC(=O)CCCCC[C@H]1CC[C@@H]2[C@H](C1)[C@@H]1[C@H]2[C@H]2CC[C@H]21	238747084	CTNPJOXRHWPKLX-BOQFWQPGSA-N	290.447	4.428	0	1	CIAF	
Cc1c(O)ccc2c1OC(C)(C)C1=C2C[C@H](C)CC1	299831763	RESRFPBUVQKKFH-SNVBAGLBSA-N	258.361	4.445	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2cc(Br)c(F)cc2[nH]1	586890304	OEPSYYDXHDXBNX-WPPNPWJKSA-N	297.171	4.368	0	1	CIAF	
Cc1c(Cl)ccc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c12	586902194	JVUJJRZGPHMKOC-SWLSCSKDSA-N	298.773	4.094	0	1	CIAF	
Nc1ccc(/C=C\c2nc3cc4ccccc4cc3[nH]2)cc1	587251490	GEFFUCZXBZXFLP-YFHOEESVSA-N	285.350	4.469	0	1	CIAF	
O=C(c1ccc(Cl)nc1Cl)c1coc2ccccc12	587281049	REQALZWYKAFQPB-UHFFFAOYSA-N	292.121	4.366	0	1	CIAF	
COc1ccc2c(c1)CCC=C2Cc1nc2ccccc2[nH]1	587935938	WRARUIZZMUVNGD-UHFFFAOYSA-N	290.366	4.144	0	1	CIAF	
CC(C)=C1C(=O)Nc2ccc(OCCc3ccccc3)cc21	1857612795	PIRJFRGWLKWQOF-UHFFFAOYSA-N	293.366	4.054	0	1	CIAF	
CCC=C[C@H](CC)C[C@]1(CC)C[C@]2(CC)OC(=O)C[C@H]2O1	2356680311	CUKSEWOBMWHBEW-IDCNUPLLSA-N	294.435	4.402	0	1	CIAF	
CC(=O)OCC(C)=C[C@@H]1CC[C@H](C)[C@@H]2CCC(C)=C12	2356761066	GMTBKCJRMNJNFL-RCBQFDQVSA-N	262.393	4.268	0	1	CIAF	
Cc1cc(C)cc([C@@H](O)c2nc(-c3ccccc3C)c[nH]2)c1	61907726	YKOZLVXRSKYCJT-GOSISDBHSA-N	292.382	4.084	0	3	CIAF	
CN(C)[C@@H]1CC[C@H](c2c[nH]c3ccc(Cl)cc23)C1	64448562	DYOYYGBHMXEZCE-CMPLNLGQSA-N	262.784	4.019	0	1	CIAF	
Cc1cc(-c2ccc3cc(C(=O)O)ccc3c2)ccc1O	147091317	CJGIXXNOTOWMAG-UHFFFAOYSA-N	278.307	4.219	0	1	CIAF	
CC(=O)CC[C@@]1(C)[C@H](C(=O)O)CC[C@@]2(C)C(C)=CCC[C@@H]21	238737619	HTPPATYWLRBHDR-LAQRGFTBSA-N	292.419	4.219	0	1	CIAF	
Cc1cnc(Cl)c2[nH]c(/C=C\c3ccsc3)nc12	587025875	OVRKJCOCVYTBOG-IHWYPQMZSA-N	275.764	4.152	0	1	CIAF	
FC(F)(F)c1cnc2[nH]c(/C=C/c3ccsc3)nc2c1	587025949	PRVJPDKTYIXNMA-OWOJBTEDSA-N	295.289	4.209	0	1	CIAF	
Cc1ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1C	587115717	YCVHJDIHYARBFH-UHFFFAOYSA-N	291.276	4.261	0	1	CIAF	
c1cc2c3c(cc(-c4cc5ccccn5c4)nc3c1)CC2	587211221	BNWLUMBFJMWJFR-UHFFFAOYSA-N	270.335	4.253	0	1	CIAF	
Fc1cccc2[nH]c(-c3ccccc3)c(-c3ccncn3)c12	587636988	RRCJHXIDEZZMFN-UHFFFAOYSA-N	289.313	4.431	0	1	CIAF	
CC(C)c1cc2c(cc1O)[C@@H]1C[C@@H](O)CC(C)(C)[C@H]1CC2	2356506078	AJSGWTLZEUBGFV-COXVUDFISA-N	288.431	4.343	0	1	CIAF	
CC(C)=C(C)CCC1=CCc2cc(C(=O)O)ccc2NC1	2356789857	DUQBGCPHFYMBQE-UHFFFAOYSA-N	285.387	4.416	0	1	CIAF	
CC[C@@H]1CN2CCSc3c([nH]c4ccccc34)[C@]2(C)C1	491357	OUBVLROWASLLMT-SJCJKPOMSA-N	286.444	4.221	0	1	CIAF	biogenic
Cc1ccc2oc(COc3ccc(Cl)cc3)nc2c1	28815349	XAUDMOLQHOQJIW-UHFFFAOYSA-N	273.719	4.369	0	1	CIAF	
O[C@H]1/C(=C/c2ccccc2)CCCC[C@@H]1CN1CCCCC1	40940655	ZTPACSYRPLTUOU-QCKBSDDKSA-N	299.458	4.107	0	1	CIAF	
CC(C)[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1	45288691	AXYDMXDVISXHMN-KRWDZBQOSA-N	256.345	4.080	0	1	CIAF	
C[C@@H]1[C@@H]2C3=CC=CC[C@H]3[C@H](Cc3ccccc32)N1CC1CC1	100931727	GICXOEYJZFKTBZ-PZQWHJIPSA-N	291.438	4.312	0	1	CIAF	
C[C@H](c1cccc2ccccc12)n1[nH]c2ccccc2c1=O	138045418	AOOSKFQNKDXJCS-CYBMUJFWSA-N	288.350	4.092	0	1	CIAF	
CNCc1ccccc1C(F)(F)C(F)(F)c1ccccc1	143218841	IZJHEKFYXHVGIB-UHFFFAOYSA-N	297.295	4.290	0	1	CIAF	
Cc1ccc(CSCCc2nc3c(C)ccnc3[nH]2)cc1	586971610	VURBBCPSXWHWSY-UHFFFAOYSA-N	297.427	4.051	0	1	CIAF	
Cc1c2c(nc3ccc(Cl)cc13)-c1c(N)cccc1C2	587209338	NTYLSKPIMFMWRU-UHFFFAOYSA-N	280.758	4.350	0	1	CIAF	
Cc1ccc([C@]2(C)NCCc3c2sc(C)c3C)cc1F	963026940	PLZHQFZJXCMKHT-KRWDZBQOSA-N	289.419	4.222	0	1	CIAF	
CCCN1[C@@H](c2cccc(C=O)c2)c2ccccc2C[C@H]1C	963228518	LIRVJMLADZIEKC-QRWLVFNGSA-N	293.410	4.245	0	1	CIAF	
CC(C)CCCCCc1cc(=O)c2ccccc2[nH]1	1772613317	RPBYWEBNTUHVKC-UHFFFAOYSA-N	257.377	4.287	0	1	CIAF	
Cc1ccc(-c2ccc(CCC(=O)N3CCCC3)cc2)cc1	1857600141	RKTMACOPJNRIEJ-UHFFFAOYSA-N	293.410	4.217	0	1	CIAF	
CC1=C[C@@H]2Oc3cc(C)c(Br)cc3[C@@]2(C)[C@H]1C	2356795809	MMEXGLZIRBXUQE-NZVBXONLSA-N	293.204	4.372	0	1	CIAF	
Cc1ccc(-c2c[nH]c([C@H](O)c3c(C)cccc3C)n2)cc1	61906686	DHIGMOCNKVXEDX-GOSISDBHSA-N	292.382	4.084	0	3	CIAF	
Fc1ccc([C@@H]2c3ccccc3[C@H]3NCCC[C@H]32)cc1	27442980	LFLOGZLOUGKDJM-RCCFBDPRSA-N	267.347	4.012	0	1	CIAF	
Cc1ccc([C@@H]2c3cc(C)ccc3[C@H]3CNCC[C@H]32)cc1	27866425	XSKDYEQRYYHCCQ-RLLQIKCJSA-N	277.411	4.142	0	1	CIAF	
C1=C(c2cccnc2)C[C@@H]2CC[C@H]1CN2Cc1ccccc1	169363355	CRKOAXCURNCJRQ-XLIONFOSSA-N	290.410	4.150	0	1	CIAF	
c1ccc2c(c1)c1cn2[C@H]([C@H]2Cc3cn2c2ccccc32)C1	238786941	OBNGRGIHMXUDOY-BGYRXZFFSA-N	284.362	4.491	0	1	CIAF	
Clc1cccc2c1Cc1nc3cccc4c3c(c1C2)CC4	587209192	JDWZVWDUWCTGOB-UHFFFAOYSA-N	291.781	4.482	0	1	CIAF	
CC[C@H]1C[C@H](C)Cc2c1nc1cccc3c1c2CC3	587214690	WGKAYTRSGFLVBD-RYUDHWBXSA-N	251.373	4.409	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@H](C)CC(C)C)O2	587404821	ZTXSCHXYTKCFMG-ACJLOTCBSA-N	289.419	4.373	0	1	CIAF	
CC[C@H](c1ccccc1)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587406639	SYYUNRCZGCZOIK-KDOFPFPSSA-N	295.382	4.105	0	1	CIAF	
CCCc1c(O)ccc2c1OC1(CCC(C)CC1)CC2=O	587482688	PJHALFIHMOKPCH-UHFFFAOYSA-N	288.387	4.259	0	1	CIAF	
Fc1cccc2[nH]c(-c3cccnc3)c(-c3ccccn3)c12	587636660	BPJWNYPDJQOBHS-UHFFFAOYSA-N	289.313	4.431	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-n3cccn3)c2c1	587640958	CVRPUYOSUMTHPD-LLVKDONJSA-N	253.349	4.176	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(-n3nccc3C)c2c1	587644007	YULXVDDIALCSIX-NSHDSACASA-N	267.376	4.484	0	1	CIAF	
CCC[C@H](c1nc2c(F)cnc(Cl)c2[nH]1)C(C)C	587955997	XRDQXNQXZPPBPQ-QMMMGPOBSA-N	269.751	4.290	0	1	CIAF	
c1ccc2c(c1)c1cn2[C@H]([C@@H]2Cc3cn2c2ccccc32)C1	2356574816	OBNGRGIHMXUDOY-PMACEKPBSA-N	284.362	4.491	0	1	CIAF	
CC1(C)[C@H]2CC[C@H]3CCC[C@H]4CC(C(=O)O)=C(C2)[C@]431	2356605354	CMNAVJSNVLETEN-XSLLRJJBSA-N	260.377	4.014	0	1	CIAF	
CN1CCC[C@H]2[C@@H](c3ccc(F)cc3)c3ccccc3[C@H]21	27442806	ZLKQOOAHHPICIU-GBESFXJTSA-N	281.374	4.354	0	1	CIAF	
CC/C=C/C/C(C)=C/Cc1[nH]c(=O)c(C)c(O)c1CCC	29131411	CYTLCZVDDYEJPL-IGOCJVNJSA-N	289.419	4.187	0	1	CIAF	
CC(C)(C)c1ccc([C@@H]2O[C@H]2c2ccc(C(=O)O)cc2)cc1	34110910	QZEUCVXCGVRRCV-IRXDYDNUSA-N	296.366	4.495	0	1	CIAF	
COC(=O)c1c(C)coc1-c1ccc2ccccc2c1OC	40395007	LVPKKGRLMSKZSA-UHFFFAOYSA-N	296.322	4.203	0	1	CIAF	
c1ccc(CCC2=NO[C@H](c3ccccc3)C2)cc1	40423115	CAIRZSCGVFBYBW-KRWDZBQOSA-N	251.329	4.137	0	1	CIAF	
c1ccc2cc(-n3nccc3-c3ccncc3)ccc2c1	71295398	XOKWABHONZKNCB-UHFFFAOYSA-N	271.323	4.088	0	1	CIAF	
CN(C)CCC[C@H](c1cccc(Cl)c1)c1ccccn1	169350434	PSTSHDKJDQIGBT-MRXNPFEDSA-N	288.822	4.209	0	1	CIAF	
C[C@H]1CCc2sc(-c3nc4cc(O)ccc4[nH]3)cc2C1	587034189	QOIRGAIICHIYPD-VIFPVBQESA-N	284.384	4.122	0	1	CIAF	
COc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1F	587210613	SJNBEQSKRIHRTA-UHFFFAOYSA-N	279.314	4.148	0	1	CIAF	
COc1ccc(Cc2cnc3cccc4c3c2CC4)c(C)c1	587214785	UNQCTSQNTCMXKP-UHFFFAOYSA-N	289.378	4.241	0	1	CIAF	
Cc1ccc([C@@H](OCCCNC(C)C)c2ccccc2)cc1	7078317	WUZKFKKSMIPTFK-FQEVSTJZSA-N	297.442	4.489	0	3	CIAF	
O=C(N[C@@H](CC1=CCCCC1)c1ccccc1)C(F)(F)F	38142324	ZVKOMUUFTGMLEF-AWEZNQCLSA-N	297.320	4.297	0	3	CIAF	
Oc1ccc2c(-c3nc4ccc(O)cc4o3)cccc2c1	3817710	ZRGCERZQAHMXNC-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	in-vivo
O=C(CCCCCNc1ccccc1)Nc1ccccc1	5008046	COHZGRHLVGONHN-UHFFFAOYSA-N	282.387	4.298	0	1	CIAF	
Cc1cccc(-c2nc(/C=C/c3ccccc3)no2)c1	72139581	GAOVNGDAHZXQAN-ZHACJKMWSA-N	262.312	4.215	0	1	CIAF	
COc1ccc(-c2cc(-c3cc(F)ccc3F)n[nH]2)cc1	96906726	UKOOVFNQJSUTNZ-UHFFFAOYSA-N	286.281	4.031	0	1	CIAF	
S=C(S)OCC(c1ccccc1)c1ccccc1	96908196	KJUPTYSMEBBTQO-UHFFFAOYSA-N	274.410	4.050	0	1	CIAF	
O=c1cc(CCCCc2ccccc2)oc2cccc(O)c12	103238850	SQVOZKMNOCKBQK-UHFFFAOYSA-N	294.350	4.064	0	1	CIAF	
CC[C@H](N=O)/C(C)=C/c1ccc(C(F)(F)F)nc1	169723666	HVABOSCYRQBLJO-PCGIRMHASA-N	258.243	4.049	0	1	CIAF	
COc1c(C2CCC2)ccc(-c2cnc3nc[nH]c3c2)c1F	224562509	PNODMRJJTJHQGZ-UHFFFAOYSA-N	297.333	4.040	0	1	CIAF	
CCCC1(c2nc3ccc(C(C)(C)C)nc3[nH]2)CCC1	586877793	PPCYGFFQNMUJKN-UHFFFAOYSA-N	271.408	4.477	0	1	CIAF	
C1=C(c2cccnc2)CCc2c1nc1cccc3c1c2CC3	587213707	ZKYJSVAIQKADSO-UHFFFAOYSA-N	284.362	4.215	0	1	CIAF	
C[C@@H]1CC(C)(C)Cc2nc3cccc4c3c(c21)CC4	587215945	XHEKDFXUQXVQDM-LLVKDONJSA-N	251.373	4.409	0	1	CIAF	
CCc1cc(C)cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587406424	QWWFOLDKTVNFNI-GOSISDBHSA-N	295.382	4.155	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H](C)C1)CC2=O	587483533	QTIVKWJKUZQRGD-KZULUSFZSA-N	288.387	4.259	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](C(C)C)(C1CC1)CC2=O	587491299	WCQGIJVQHBWPRH-GOSISDBHSA-N	288.387	4.115	0	1	CIAF	
COc1cc(C2(c3nc4ccc(F)cc4[nH]3)CC2)ccc1C	587925905	FHHGZXYUYLLANS-UHFFFAOYSA-N	296.345	4.099	0	1	CIAF	
Clc1cnc2nc(-c3ccc(OC4CCC4)cc3)[nH]c2c1	587952106	YDBOTQHNYBKFAX-UHFFFAOYSA-N	299.761	4.210	0	1	CIAF	
CC(C)CNC(=O)c1cc2ccccc2c2ccsc12	1857543957	ZXTFEFUBOAJXOH-UHFFFAOYSA-N	283.396	4.440	0	1	CIAF	
c1ccc(Cc2c(-c3ccccc3)[nH]c3nccnc23)cc1	13492973	CBALVKLWBKZXIX-UHFFFAOYSA-N	285.350	4.216	0	1	CIAF	
CCCN(C)CCOc1ccccc1C1CCCC1	13776476	CYBKSEBILRDZJT-UHFFFAOYSA-N	261.409	4.065	0	1	CIAF	
CNC[C@H]1CSc2ccccc2[C@@H]1Oc1ccccc1C	40429712	PXFCLZUOFIJVNC-KBXCAEBGSA-N	299.439	4.056	0	1	CIAF	
CN(C)C[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccc2cc(O)ccc2c1	100966504	TXMJJPVQXBIOQV-UHMOLFJZSA-N	295.426	4.237	0	1	CIAF	
CC(C)=CCC/C(C)=C\CC[C@]1(C)OC(=O)[C@H]2C[C@@H]21	102934141	OFZWRXHQZSEPAU-SUGRPNPJSA-N	262.393	4.411	0	1	CIAF	
Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1F	222977763	MCYOOTPMNAFXJE-UHFFFAOYSA-N	295.676	4.085	0	1	CIAF	
CC(=O)O[C@H]1CC[C@@](C)([C@@H]2CC=C(C)CC2)OC1(C)C	238741813	QWSCZGKEUAMOLU-VYDXJSESSA-N	280.408	4.012	0	1	CIAF	
CC/C=C/C/C=C\CCc1cc(=O)c2ccccc2[nH]1	238785623	XTVRYXAEHPUATN-FDTUMDBZSA-N	267.372	4.373	0	1	CIAF	
Cc1cncc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c12	587131499	KZILDTXLPJXBHD-UHFFFAOYSA-N	299.324	4.148	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3cncc(Cl)c3[nH]2)c1	587161450	OFKPFGVWRDLIEE-MNOVXSKESA-N	287.725	4.022	0	1	CIAF	
CC(C)c1ccc(/C=C/c2cc(=O)n3ccsc3n2)cc1	6822733	BSNVLFQJDRTBRL-VMPITWQZSA-N	296.395	4.050	0	1	CIAF	
CC[C@H]1C[C@@H]2CCc3[nH]c4ccccc4c3CCN(C1)C2	13399822	KFWYCGGJKBFGRT-GJZGRUSLSA-N	282.431	4.005	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@@H]1N2C	26984026	QCRUGFCHRLZVTK-XDNAFOTISA-N	257.421	4.361	0	1	CIAF	
CCCC(=O)c1ccc2ccc(=O)oc2c1CCC(C)C	29474522	GBYXDAUYOWDVLJ-UHFFFAOYSA-N	286.371	4.364	0	1	CIAF	
CCCCCCC1=NO[C@@H](CCCC[C@@H]2CCC(=O)O2)C1	40976873	GXPTYPWPTTXTSJ-CVEARBPZSA-N	295.423	4.368	0	1	CIAF	
Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1O	58631689	ZNHVVJUATLQYST-UHFFFAOYSA-N	270.115	4.074	0	1	CIAF	in-vitro
N[C@@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1	66101534	RAQYAPJFZWPJNL-LLVKDONJSA-N	293.197	4.015	0	1	CIAF	
CC(C)=CCC/C(C)=C/C1=NO[C@@](C)(c2ccccn2)O1	72141422	LAQILMUUHCCXCK-VSOYFRJCSA-N	286.375	4.307	0	1	CIAF	
CSCC(C)(C)c1nc2cc(C)c(Cl)cc2[nH]1	586968962	LKZLLMSQAFHCMY-UHFFFAOYSA-N	268.813	4.165	0	1	CIAF	
Cc1cc(C)c2[nH]c(Cc3c[nH]c4ccc(F)cc34)nc2c1	587174817	LVNFZIVARNSINE-UHFFFAOYSA-N	293.345	4.391	0	1	CIAF	
COCc1c(Cc2cccc(F)c2)[nH]c2cccc(F)c12	587634941	VZMHMLORWYLPCO-UHFFFAOYSA-N	287.309	4.183	0	1	CIAF	
COc1cc(C)ccc1-c1nc2cnc3ccccc3c2[nH]1	587925951	UGWFKHAKESMKMH-UHFFFAOYSA-N	289.338	4.095	0	1	CIAF	
CCC[C@@H](c1nc2cncc(Cl)c2[nH]1)C(C)C	587955009	IIXTZAXLFUVDDM-SECBINFHSA-N	251.761	4.151	0	1	CIAF	
Fc1ccccc1-c1cncnc1-c1cccs1	653880666	NEWXRBLEAKDEQI-UHFFFAOYSA-N	256.305	4.011	0	1	CIAF	
C/C=C(/c1cc(Cl)ccc1OCCC)n1ccnc1	28765070	ZJTYSCYPGUTJHR-CPSFFCFKSA-N	276.767	4.234	0	1	CIAF	
Nc1ccc(-c2ccccc2)cc1NC(=O)c1ccccc1	29126954	ZWLFHHHQRUYIBT-UHFFFAOYSA-N	288.350	4.188	0	1	CIAF	in-vivo
CC(C)[C@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23	45391917	IANCEOVFWGACTF-MRXNPFEDSA-N	263.344	4.353	0	1	CIAF	
Cc1c2n(c3ccccc13)CCN[C@@H]2c1cccc(Cl)c1	84611183	OELCQQXQUANBPY-QGZVFWFLSA-N	296.801	4.296	0	1	CIAF	
c1ccc(CCNCC[C@@H]2CCCc3sccc32)cc1	96285546	DNQVMQXXLVGDLX-INIZCTEOSA-N	285.456	4.390	0	1	CIAF	
CC(C)Oc1ccc2c(c1)[C@]13CCCC[C@H]1[C@@H](C2)N(C)CC3	100642718	ZLJPTHIRPRJHFG-SXLOBPIMSA-N	299.458	4.162	0	1	CIAF	
O=NCc1ccc(-c2ccc(O)cc2)c2ccoc12	169719798	HPMQXERATYFYDD-UHFFFAOYSA-N	253.257	4.072	0	1	CIAF	
CC(C)CCC[C@@]1(C)CCc2cc(O)cc(F)c2O1	208056911	XAGHGZJEVNYCNM-INIZCTEOSA-N	266.356	4.441	0	1	CIAF	
Cc1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2c1	587175404	RKPGAQBBSVLINI-UHFFFAOYSA-N	266.275	4.424	0	1	CIAF	
Cc1cc(C)c(-c2cc3c4c(cccc4n2)CC3)c(C)n1	587212194	LUILJQHEWAREOK-UHFFFAOYSA-N	274.367	4.321	0	1	CIAF	
O=C(c1ccccc1)c1c(C(F)F)[nH]c2cc(F)ccc12	587634379	XDNCYUINWIFKCE-UHFFFAOYSA-N	289.256	4.476	0	1	CIAF	
Nc1c2c(nc3ccccc13)-c1ccc(Cl)cc1C2	13808527	OIKUMDYZSYYSDY-UHFFFAOYSA-N	266.731	4.042	0	1	CIAF	
Cc1ccc(-c2nc(CC(=O)O)c(-c3ccsc3)o2)cc1	27082103	NDHNLJTWUQURBN-UHFFFAOYSA-N	299.351	4.006	0	1	CIAF	
N=C(N)c1ccc2cc(/C=C/c3ccccc3)ccc2c1	28365935	YRAFBVUQILDIDH-VOTSOKGWSA-N	272.351	4.294	0	1	CIAF	in-vivo
OCc1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1	29407572	VINDFRGJOHTMOX-UHFFFAOYSA-N	292.313	4.015	0	1	CIAF	
CCc1cc(/C=C/c2cccnc2)cc(CC)c1O	29558332	SSXFUTUTJFLZGE-BQYQJAHWSA-N	253.345	4.082	0	1	CIAF	
CC(C)C(=O)Nc1ccc2oc(-c3ccccc3)nc2c1	71318717	QSZRWTXXGVLQGA-UHFFFAOYSA-N	280.327	4.089	0	1	CIAF	
CC(C)(C)c1ccc(CN2CCN=C2c2ccccc2)cc1	103198318	WSWNUODUGGIHOQ-UHFFFAOYSA-N	292.426	4.247	0	1	CIAF	
Cc1cc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2cc1C	587089773	HKJDUWLDFADNNV-JTQLQIEISA-N	280.652	4.103	0	1	CIAF	
CC(C)Oc1ccc2nc(CCc3ccccc3F)[nH]c2c1	587148776	GTCMNEHTPXZOEI-UHFFFAOYSA-N	298.361	4.274	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@]1(CCCC[C@H]1C)CC2=O	587487473	ZXTPDFYGJSJYHL-KZULUSFZSA-N	288.387	4.259	0	1	CIAF	
O=C(c1c(-c2ccco2)[nH]c2cccc(F)c12)C(F)F	587633584	HAZJKGGMWLCOMR-UHFFFAOYSA-N	279.217	4.015	0	1	CIAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2cc(Cl)cc(Cl)c2[nH]1	587964017	YBORZDSLVWLBFF-SFYZADRCSA-N	297.185	4.027	0	1	CIAF	
Oc1cccc(-c2c[nH]c3ncc(-c4ccoc4)cc23)c1	1857549472	NBPSTDXJBLJRSQ-UHFFFAOYSA-N	276.295	4.196	0	1	CIAF	
COc1cc(OC)cc([C@H]2CC[C@H](c3ccccc3)O2)c1	1857640894	KDUXVIHQMVJBPM-QZTJIDSGSA-N	284.355	4.297	0	1	CIAF	
CCCOc1ccc(-c2nnc(-c3cccs3)o2)cc1	4169063	MXCJFYHXBSNHQY-UHFFFAOYSA-N	286.356	4.254	0	3	CIAF	
CC(C)=CCN1CCC[C@H](C(=O)c2ccc(Cl)cc2)C1	11814306	UXGDSAMVUKOXHN-HNNXBMFYSA-N	291.822	4.201	0	1	CIAF	
Nc1c2c(nc3ccccc13)-c1ccccc1CS2	26579623	HBMANHCNJOZOFR-UHFFFAOYSA-N	264.353	4.090	0	1	CIAF	
C1=C(c2cnccc2-c2ccccc2)[C@@H]2CC[C@H](CC1)N2	26672093	XEJZOIZREAEWFT-KXBFYZLASA-N	276.383	4.046	0	1	CIAF	
CC(C)=CCN1CCC[C@H](/C=C\c2ccccc2)C1	29326261	YRIVOKPRESAZEC-RXQFDZFGSA-N	255.405	4.378	0	1	CIAF	
c1ccc(CCC2=NO[C@H](CCc3ccccc3)C2)cc1	40939262	ANJNUYIYHJBLQF-LJQANCHMSA-N	279.383	4.397	0	1	CIAF	
c1ccc(OCCCCOc2cccc3cnccc23)cc1	43018924	BLKDUHVXYHSFKD-UHFFFAOYSA-N	293.366	4.473	0	1	CIAF	
CN(C)c1ccc2nc(-c3ccc(F)cc3)sc2c1	45245221	IEZDEOYLTJBRHY-UHFFFAOYSA-N	272.348	4.168	0	1	CIAF	
Oc1ccc(-c2nc(-c3c[nH]c4ccccc34)co2)cc1	49054699	IQKLVBYKUDZMOX-UHFFFAOYSA-N	276.295	4.196	0	1	CIAF	
Oc1nc(-c2ccccc2Cl)nc2c1oc1ccccc12	84669666	JRPYXFDLOHIUSR-UHFFFAOYSA-N	296.713	4.402	0	1	CIAF	
O=c1cc(-c2ccccc2)c2cc(Cl)ccc2o1	96933094	SBBCYRBHXPXNBP-UHFFFAOYSA-N	256.688	4.113	0	1	CIAF	
Cc1cccc(C(=O)N2C[C@]3(C)C[C@@H]2CC(C)(C)C3)c1	101326976	YPNKTEKKOLJKON-MAUKXSAKSA-N	271.404	4.036	0	1	CIAF	
O=C(c1ccccc1F)[C@H](c1ccccc1)c1ccccn1	169333173	CWUSKWFYCYUXQB-GOSISDBHSA-N	291.325	4.236	0	1	CIAF	
Cc1c(F)ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c12	587115437	OPNDDWFWJINUIL-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
Cc1cc2nc(C3(F)CCCCC3)[nH]c2cc1F	587132073	IOJNHVQPCSPPBB-UHFFFAOYSA-N	250.292	4.139	0	1	CIAF	
Cc1ccc(/C=C\c2nc3ccnc(Cl)c3[nH]2)cc1F	587146196	CXFINHSZMJVVSC-PLNGDYQASA-N	287.725	4.229	0	1	CIAF	
CC(=O)c1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1	587161828	RFGVQIXRFQABSD-LSDHHAIUSA-N	294.329	4.176	0	1	CIAF	
c1ccc([C@H]2CCc3nc4cccc5c4c(c32)CC5)cc1	587215104	HUGRKYXWGJJEDY-OAHLLOKOSA-N	271.363	4.412	0	1	CIAF	
CCCC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587526910	XVLUZAUMFCYRNK-GOSISDBHSA-N	272.388	4.480	0	1	CIAF	
F[C@@H](CCc1ccccc1)CN1CCc2ccccc2CC1	1857589676	AOPTXADXJLQAEC-FQEVSTJZSA-N	297.417	4.058	0	1	CIAF	
CCc1ccc(NC(=O)[C@H]2[C@@H]3C=CCCCC[C@@H]32)cc1	382575	OYVUSKSAVUXUAZ-IKGGRYGDSA-N	269.388	4.180	0	1	CIAF	
Cc1ccccc1-c1cc(Nc2ccc(F)cc2)ncn1	4268485	XTIBNDYLIDJWCG-UHFFFAOYSA-N	279.318	4.335	0	1	CIAF	
Cc1cc(C)c(N[S@](=O)c2ccc(Cl)cc2)c(C)c1	5846712	LDBGOSHNIGEFLX-IBGZPJMESA-N	293.819	4.400	0	1	CIAF	
c1ccc2c(N3CCCCC3)c3c(nc2c1)CCCC3	5934970	PHKKNMUDCVZREA-UHFFFAOYSA-N	266.388	4.104	0	1	CIAF	
CC1(C)[C@H](c2cc(Cl)cc(Cl)c2)[C@H]1c1c[nH]c(N)n1	13588453	PEWMSKFIDDGBFL-VXGBXAGGSA-N	296.201	4.206	0	1	CIAF	
COc1ccc2c(O)c(Cc3ccccc3)ccc2c1	27194155	MDDGEZSQYXIDJA-UHFFFAOYSA-N	264.324	4.145	0	1	CIAF	
CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@H]1c1ccccc1	28525073	IRNSDCUGDAVGDQ-KRWDZBQOSA-N	298.773	4.038	0	1	CIAF	
COc1cc(/C=C/c2ccc(F)cc2)cc(OC)c1OC	103246362	KLKCUFHJSWNZBT-SNAWJCMRSA-N	288.318	4.022	0	1	CIAF	
Oc1cc2ccc1Oc1ccc(cc1)CC[C@@H](O)CCCC2	238779810	NIQXTKFXTLFLOX-INIZCTEOSA-N	298.382	4.204	0	1	CIAF	
C[C@@]12c3ccccc3[C@@H]([C@@H]3CCC[C@@H]31)N1CCCC[C@H]12	253853755	PYEGEVOUDUTFPP-VINWQNLFSA-N	267.416	4.283	0	1	CIAF	
Clc1cc2nc([C@@H]3Cc4ccccc4S3)[nH]c2cn1	587041679	DAUKTUYIMPNQCN-LBPRGKRZSA-N	287.775	4.001	0	1	CIAF	
FC1(c2nc3cc(Cl)c(Cl)nc3[nH]2)CCCCC1	587131922	XCLLCXVSOLXXAS-UHFFFAOYSA-N	288.153	4.394	0	1	CIAF	
COc1ccc2nc(/C=C(\C)CCC=C(C)C)[nH]c2n1	587968196	PWBFRKLISZQUQA-ZRDIBKRKSA-N	271.364	4.116	0	1	CIAF	
COc1ccc(-c2cc(-c3cccs3)on2)cc1OC	1857637700	GEQZHCKJQPBODB-UHFFFAOYSA-N	287.340	4.087	0	1	CIAF	
C[C@@H]1CC[C@H](CCCCCCCCCO)N2CCC[C@H]12	2356648257	UQQQJJFFLGEZOH-FGTMMUONSA-N	281.484	4.362	0	1	CIAF	
CCN(CC)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1	13557289	IOXVCFJGOULDSR-UYAOXDASSA-N	279.427	4.475	0	1	CIAF	
CC(C)(C)CNc1ccc2[nH]c(=O)cc(C(F)(F)F)c2c1	14968398	BRPRLTSTIZDZNX-UHFFFAOYSA-N	298.308	4.005	0	1	CIAF	
CCN(C(=O)c1cccc(Cl)c1)c1cc(C)cc(C)n1	27639127	YFWRHZHVIRZOPJ-UHFFFAOYSA-N	288.778	4.019	0	1	CIAF	
COc1ccc(N(C)c2ccc(N)c3ccccc23)cc1	40952794	XWCXDODNVXGRIJ-UHFFFAOYSA-N	278.355	4.199	0	1	CIAF	
C[C@@H]1C(=O)Oc2cc(C3CCCCC3)c(Cl)cc21	100711260	ICKWWGZRRMNBQD-VIFPVBQESA-N	264.752	4.410	0	1	CIAF	
Cn1c(CNC2C3CC4CC(C3)CC2C4)cc2ccccc21	140211266	UUHQVKZPDOBQDU-UHFFFAOYSA-N	294.442	4.093	0	1	CIAF	
Cc1ccc(C(=O)[C@@H](c2ccccc2)c2ccccn2)cc1	169333185	OHIYQWUWVKENMH-IBGZPJMESA-N	287.362	4.405	0	1	CIAF	
FC(F)(F)[C@@](F)(Cl)c1nc2ccc(Cl)cc2[nH]1	587089679	GCFBNMOXBGVANF-MRVPVSSYSA-N	287.043	4.140	0	1	CIAF	
Cc1cccc2c1-c1nc3cccc4c3c(c1C2)CC4	587215484	PCBZQKHULQGRSM-UHFFFAOYSA-N	257.336	4.213	0	1	CIAF	
CC(C)c1ccc(NC(=O)CCCOc2ccccc2)nc1	1857594216	IWMYACUVWAAPHX-UHFFFAOYSA-N	298.386	4.003	0	1	CIAF	
Nc1oc2cnccc2c1Nc1cc(Cl)c(F)cc1F	1857769259	BCGYUZBBZYNBBD-UHFFFAOYSA-N	295.676	4.085	0	1	CIAF	
CCCCO[P@]1(=O)CC(C)=C(Cl)[C@@](C)(OC)C1	1633161	HUXGEBOFGVLCDR-YVEFUNNKSA-N	280.732	4.013	0	1	CIAF	
Cc1cc(F)cc(-c2cc3nc(C)ccc3cn2)c1	28826062	KPSWRDYSYVPNJP-UHFFFAOYSA-N	252.292	4.053	0	1	CIAF	
O=C(O)c1ccc(NCCc2cccc3ccccc23)cc1	29203496	QANPWYAQAANQHH-UHFFFAOYSA-N	291.350	4.193	0	1	CIAF	
Fc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NCc1ccccc1	40981171	BTTUUWOQKXRGBG-SFHVURJKSA-N	294.373	4.474	0	1	CIAF	
CCc1ccc(-c2nc3ccccc3[nH]2)cc1CC	586880433	YZWHEJMWOLJXKH-UHFFFAOYSA-N	250.345	4.355	0	1	CIAF	
C=Cc1ccc(-c2nc3c(F)c(F)c(F)cc3[nH]2)cc1	586882274	ZBBUCFHDHFCOMT-UHFFFAOYSA-N	274.245	4.290	0	1	CIAF	
CSCC(C)(C)c1nc2ccc3nc(C)ccc3c2[nH]1	586968473	DYTOPSXMQKEUJW-UHFFFAOYSA-N	285.416	4.060	0	1	CIAF	
Cc1cc(F)c2[nH]c(/C=C/c3ccsc3)nc2c1	587025090	GDNLRZPVBNKMRN-NSCUHMNNSA-N	258.321	4.242	0	1	CIAF	
CO[C@H](C)c1ccc(-c2[nH]c3cc(F)ccc3c2N)cc1	587636102	QVZQSWGHHSGQSY-SNVBAGLBSA-N	284.334	4.264	0	1	CIAF	
Cc1ccccc1Cn1nc2cc1Oc1ccc(F)cc1-2	587874942	JVXDXJDAVFNAMV-UHFFFAOYSA-N	280.302	4.152	0	1	CIAF	
CCc1ccc2nc(C[C@@H](C)c3cccc(OC)c3)[nH]c2c1	587930105	GYOAUORSKNHLGV-CYBMUJFWSA-N	294.398	4.480	0	1	CIAF	
C[C@@H]1C[C@@H](C)CC2(C1)NCCc1cccc(Cl)c12	963381034	NVAUXGGAJPMUQC-VXGBXAGGSA-N	263.812	4.137	0	1	CIAF	
COc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1	15961102	VSTQHVUEYSKIPX-UHFFFAOYSA-N	280.327	4.001	0	1	CIAF	
CC(=O)Oc1cccc(C2(N3CC=CCC3)CCCCC2)c1	26279553	QBNUMLXMFVITCN-UHFFFAOYSA-N	299.414	4.033	0	1	CIAF	
COC(=O)[C@@H]1CCCC[C@@H]1c1cccc(C(F)(F)F)c1	28814790	RFECIGQVKKOIMS-CHWSQXEVSA-N	286.293	4.152	0	1	CIAF	
ON(Cc1cccc(Oc2ccccc2)c1)c1ccccn1	73168956	NMJKIKKASXLORZ-UHFFFAOYSA-N	292.338	4.270	0	1	CIAF	
c1ccc(CCNCC[C@H]2CCCc3sccc32)cc1	96285547	DNQVMQXXLVGDLX-MRXNPFEDSA-N	285.456	4.390	0	1	CIAF	
Fc1cccc(-c2ccc3[nH]ncc3c2)c1C(F)(F)F	169329432	GCIFQXCKLWKXPI-UHFFFAOYSA-N	280.224	4.388	0	1	CIAF	
Oc1c2c(c(O)n1-c1ccc3ccccc3c1)[C@@H]1CC[C@@H]2C1	169718590	KTPRKCUMLWHNKL-ZIAGYGMSSA-N	291.350	4.406	0	1	CIAF	
Clc1cccc(-c2nc3ccc(N4CCCC4)nc3o2)c1	205324383	XSDVSXKUZZQXIY-UHFFFAOYSA-N	299.761	4.143	0	1	CIAF	
Fc1cc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2cc1F	586887463	IKPOHSGUXDQLKM-SGTLLEGYSA-N	296.320	4.213	0	1	CIAF	
Cn1cc(-c2nc3ccc(Cl)cc3[nH]2)c(C(F)(F)F)c1	587111242	BQAIEVCFPPNTQI-UHFFFAOYSA-N	299.683	4.241	0	1	CIAF	
Cc1ccc(-c2nc3ccc(F)c(C)c3[nH]2)c(F)c1	587146727	UJUKQESJMSVSMK-UHFFFAOYSA-N	258.271	4.125	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(F)c(F)cc3[nH]2)c1	587160386	CDLRUAKZGMRZBY-QWRGUYRKSA-N	288.272	4.251	0	1	CIAF	
COc1ccc(Cc2cnc3cccc4c3c2CC4)cc1F	587210880	YAPSOJYTTQQIMN-UHFFFAOYSA-N	293.341	4.072	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2cc(C(F)(F)F)ncc2[nH]1	587967035	KQYDLZGKSBZLFY-RKDXNWHRSA-N	281.281	4.046	0	1	CIAF	
C=CC(C)=CCC[C@H](C)Cc1cc(C(=O)OC)co1	2356642821	WAKUNXXLXARPFV-ZDUSSCGKSA-N	262.349	4.157	0	1	CIAF	
CC[C@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)C2(C)C	3598284	AFZOCGNTFCGOEE-QUCCMNQESA-N	299.458	4.107	0	1	CIAF	in-man
CCn1c(C(=O)NC2CCCC2)cc2oc3ccccc3c21	5149897	FRBVSLOCKFQUTL-UHFFFAOYSA-N	296.370	4.080	0	1	CIAF	
Oc1ccc(/C=C\C/C=C\c2cccc(O)c2)cc1	13378220	AZKBYAXRLNBEPV-SXUARNTMSA-N	252.313	4.215	0	1	CIAF	endogenous,in-man
COc1ccc2c(c1)O[C@H]1c3cc4ccoc4cc3OC[C@H]21	14612857	ULQNMSRMOWJVNK-KDOFPFPSSA-N	294.306	4.051	0	1	CIAF	
O=C(O)Cc1cccc(OCc2ccc3ccccc3c2)c1	26494141	RIXFYHNVMCXVIP-UHFFFAOYSA-N	292.334	4.046	0	1	CIAF	
CCCCCCOc1cscc1C1=CCCN(C)C1	27900195	AXLJCZLRIDNKGM-UHFFFAOYSA-N	279.449	4.426	0	1	CIAF	
c1ccc([C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C2)cc1	28567435	LCMWATPIENTMFH-HNAYVOBHSA-N	288.394	4.255	0	1	CIAF	
O=C(c1csc(-c2ccccc2)n1)c1ccccc1F	40915277	RDTZJRPENYAVNK-UHFFFAOYSA-N	283.327	4.180	0	1	CIAF	
C/C(=C\Cl)C/C=C\C=C/CC[C@@H]1CC=CC(=O)O1	209526473	CEOONFMQXSOFRK-WONJVNLHSA-N	266.768	4.283	0	1	CIAF	
[C-]#[N+]c1ccc(Sc2ccccc2CN(C)C)c(N)c1	209736692	ISSGCGBRAJLRIY-UHFFFAOYSA-N	283.400	4.032	0	1	CIAF	
Cc1cccc2nc(CCc3ccccc3Cl)[nH]c12	587059800	XGGGCLKZOTXART-UHFFFAOYSA-N	270.763	4.310	0	1	CIAF	
Cc1ccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2n1	587098574	TUPHARRYNNBMML-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
CC(C)Oc1ccc2nc(-c3ccc(F)c(F)c3)[nH]c2c1	587144804	BACJQLPZNMPSTR-UHFFFAOYSA-N	288.297	4.295	0	1	CIAF	
c1cc2c3c(c(C[C@H]4C[C@H]5CC[C@H]4C5)cnc3c1)CC2	587213180	GXVGFWWJQPCQQS-AEGPPILISA-N	263.384	4.312	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C[C@@H]1C[C@H]3CC[C@H]1C3)O2	587402143	ABGCPKRHPASLHL-WFTHSTBKSA-N	299.414	4.127	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(-c3cc(OC)ncn3)c2c1	587644069	MEWTWKOPSJROGL-NSHDSACASA-N	295.386	4.455	0	1	CIAF	
CCC[C@H](c1nc2cc3c(cc2[nH]1)OCCCO3)C(C)C	587955624	JXZDPESPSNKYPS-LBPRGKRZSA-N	288.391	4.264	0	1	CIAF	
CCCC/C=C\c1nc2cc(C(F)(F)F)cnc2[nH]1	587965934	QIKYSNVEHGJSME-WAYWQWQTSA-N	269.270	4.180	0	1	CIAF	
CC(C)=CCCC(C)=CCOc1ccc(C(=O)O)cc1O	2356338400	WSNILKGNSNUWSJ-UHFFFAOYSA-N	290.359	4.162	0	1	CIAF	
CCC=CCC=CCC=CCC=CCC[C@@H](O)[C@@H](C)N	2356619261	YNNQTVPKSXTDCK-QZTJIDSGSA-N	277.452	4.280	0	1	CIAF	
c1ccc(-c2ccn3c(-c4nccs4)cnc3c2)cc1	3819296	XZNTVQFNIAJJIP-UHFFFAOYSA-N	277.352	4.125	0	1	CIAF	
CC(C)=CCC/C(C)=C/Cn1cc(-c2cccc(O)c2)nn1	66075251	MSKZFDQYBCDMLA-XNTDXEJSSA-N	297.402	4.343	0	1	CIAF	
C[C@@H]1[C@@H](C(C)(C)O)CC[C@@]1(C)/C=C/c1ccc(O)cc1	82153080	LCKVCMDFSAGHIF-WMDSJBPOSA-N	274.404	4.229	0	1	CIAF	
CC[C@@]12CCCN3CC[C@@H]4c5ccccc5N(C)[C@]4(CC1)[C@H]32	137000618	OEXGDKRAUFQNRI-AFYVEPGGSA-N	296.458	4.017	0	1	CIAF	
CC1=C(c2ccccc2)CCN(C)[C@@H]1Cc1ccccc1	169320231	NBZCISQNOXDIGK-HXUWFJFHSA-N	277.411	4.407	0	1	CIAF	
Clc1cc2nc(CCc3cc4ccccc4o3)[nH]c2cn1	586903402	JZARNVVGELSCCN-UHFFFAOYSA-N	297.745	4.143	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](C)(CC1CCC1)CC2=O	587491766	YZACCZXFDGGWPD-GOSISDBHSA-N	288.387	4.259	0	1	CIAF	
Fc1ccc2c(c1)-c1cc(n(C3CCCCC3)n1)O2	587875991	XHHCIARMIUPGBV-UHFFFAOYSA-N	258.296	4.300	0	1	CIAF	
CCCC/C=C/c1nc2cc(Cl)nc(Cl)c2[nH]1	587964717	BLHVAPALPLZPIU-AATRIKPKSA-N	270.163	4.468	0	1	CIAF	
c1cc(-c2cc(NC3CCCC3)c3ccncc3n2)ccn1	1857543474	VSMXTOSKEAQWJW-UHFFFAOYSA-N	290.370	4.046	0	1	CIAF	
CCc1cc(F)c2c(c1)NCCc1cc(C)ccc1O2	26395435	HNKHYDKZLKEPEU-UHFFFAOYSA-N	271.335	4.457	0	1	CIAF	
CC(=O)O[C@H]1C=C(C)[C@@H]2CC(=C(C)C)C[C@H]2[C@H](C)C1	31356994	UAVFEMBKDRODDE-ZCPGHIKRSA-N	262.393	4.267	0	1	CIAF	endogenous,in-man
COC1=CC(c2cccs2)=N/C1=C\c1[nH]c(C)cc1C	35963907	VKIYNUJKDPNDHQ-JYRVWZFOSA-N	284.384	4.067	0	1	CIAF	
CN([C@H]1CCCc2ccccc21)[C@@H]1CC(=O)c2ccccc21	45245083	HPQRVPSYMLEDSN-RBUKOAKNSA-N	291.394	4.324	0	1	CIAF	
CC(C)(C)c1ccc(-c2nc(CNCC3CC3)co2)cc1	72183334	YJIBNRJIEXWESG-UHFFFAOYSA-N	284.403	4.139	0	1	CIAF	
Fc1cccc(Oc2cc(NC3CCCCC3)ncn2)c1	82067542	AZUMXOZGYIBMNH-UHFFFAOYSA-N	287.338	4.153	0	1	CIAF	
Fc1ccc(-c2cc(NCc3ccccc3F)ncn2)cc1	82161318	QXUMKAXXCMVGIH-UHFFFAOYSA-N	297.308	4.034	0	1	CIAF	
Cc1c(C(=O)O)sc2c(-c3cccnc3)csc12	84739385	RROOTAXVHNZLAY-UHFFFAOYSA-N	275.354	4.031	0	1	CIAF	
CCN(CC)C12C[C@H]3CC(C)(C[C@H](C1)c1ccccc13)O2	101985538	PYKNOOSVGBENNG-QAQJPARQSA-N	285.431	4.268	0	1	CIAF	
O=C1c2ccsc2O[C@@H]1c1cccc2ccccc12	104532661	DMDYSMRHDVPHED-OAHLLOKOSA-N	266.321	4.218	0	1	CIAF	
C[C@@]12CCc3occc3[C@@H]1CC[C@]13C[C@@H](O)[C@H](CC[C@@H]12)C3	169367554	DOZWNCVBURURSR-RAFKHUBFSA-N	286.415	4.277	0	1	CIAF	
CC[C@H](C)[C@@H]1Cc2nc3cccc4c3c(c2C1)CC4	587216114	ZOJPGJYJQDWSSK-AAEUAGOBSA-N	251.373	4.094	0	1	CIAF	
CCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587523480	JESNDFUCGNOJBD-CYBMUJFWSA-N	258.361	4.089	0	1	CIAF	
Cc1[nH]c2c(C(=O)O)cccc2c1Cc1ccc(Cl)cc1	587637515	AYWODBSRZSUPGS-UHFFFAOYSA-N	299.757	4.419	0	1	CIAF	
C/C=C(/C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587820996	SCDSXTNQVRESKT-JXQHWZDWSA-N	298.199	4.130	0	1	CIAF	
Cc1cc2c(C(C)C)cc(=O)oc2c2c(C)coc12	1857632350	NSKRZMFZVQTULT-UHFFFAOYSA-N	256.301	4.279	0	1	CIAF	
COCCCCCC[C@@H](CCC1CCCC1)C(=O)O	1911573061	RCDQWUNWVLNAQH-HNNXBMFYSA-N	270.413	4.255	0	1	CIAF	
Cc1cc(C)c2c(c1)CN1CN2Cc2cc(C)cc(C)c21	1618123	AZSVNAWGILSLCD-UHFFFAOYSA-N	278.399	4.218	0	1	CIAF	
CCCCCC[C@H](C)OC(=O)c1cnc2ccccc2n1	5973133	ZPKWTGLZNWSDEH-ZDUSSCGKSA-N	286.375	4.146	0	1	CIAF	
COc1cc(/C=C/Oc2ccccc2C)cc(OC)c1	40972889	FGYSFVQHZGUXHQ-CMDGGOBGSA-N	270.328	4.062	0	1	CIAF	
c1ccc(CC[C@H]2CC(Cc3ccccc3)=NO2)cc1	45498234	NASJEDRGLZZGAO-SFHVURJKSA-N	265.356	4.007	0	1	CIAF	
Nc1ncc(-c2ccccc2)n1C1CCCCCCC1	66104600	MAISSXAMORPCJD-UHFFFAOYSA-N	269.392	4.418	0	1	CIAF	
C/C=C/c1ccc(O[C@H](C)[C@@H](O)c2ccccc2)c(OC)c1	95596590	RZLIKSZEZZJKGK-PSRKKTKMSA-N	298.382	4.229	0	1	CIAF	
Clc1ccc(Nc2nc3c(Cl)ncnc3s2)cc1	103287365	HQIACZUVSXRGGU-UHFFFAOYSA-N	297.170	4.137	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1	586888426	IVVRPIHOKPSLSV-SREIQFSDSA-N	270.163	4.168	0	1	CIAF	
C[C@H](c1nc2cc3ccccc3cc2[nH]1)n1cc(Cl)cn1	587082526	RJSCAGPGJNRCPV-SNVBAGLBSA-N	296.761	4.175	0	1	CIAF	
Cc1c(F)ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c12	587160483	CNCXNJRUPOJJIY-QWHCGFSZSA-N	284.309	4.421	0	1	CIAF	
Cc1cc(O)ccc1-c1nc2cccc3c2c(c1C)CC3	587216151	UDDKFASHXQGZIX-UHFFFAOYSA-N	275.351	4.323	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc3occc13)O2	587412322	MZYAPAKNLLAHBO-QGZVFWFLSA-N	293.322	4.030	0	1	CIAF	
CC(=O)c1c(-c2ccccn2)[nH]c2c(C)cc(Cl)cc12	587627429	VUMRBQNLICEZHS-UHFFFAOYSA-N	284.746	4.394	0	1	CIAF	
Fc1ccc2c(-c3ccccn3)c(-c3cccnc3)[nH]c2c1	587636834	KTZGDWCFLUJJPW-UHFFFAOYSA-N	289.313	4.431	0	1	CIAF	
Fc1ccc2c(c1)-c1cc(n(-c3cccc(F)c3F)n1)O2	587874282	SSTAACGMTKMCFX-UHFFFAOYSA-N	288.228	4.062	0	1	CIAF	
COC(=O)c1ccc2nc(/C=C(\C)C3CCCCC3)[nH]c2c1	587968492	QXTYBMGNOKBWKP-ZRDIBKRKSA-N	298.386	4.333	0	1	CIAF	
C=C1C(c2ccccc2F)=CC(=O)N1c1cccc(C)c1	1857541206	DTFATGQZYDUSRU-UHFFFAOYSA-N	279.314	4.078	0	1	CIAF	
CCCN1C(=S)c2ccccc2Oc2ccccc21	14022	TXMQRYDKMZURCW-UHFFFAOYSA-N	269.369	4.384	0	1	CIAF	
O[C@@H](/C=C/C=C\c1ccccc1)CCc1ccccc1	15121920	OVURIZIJDDTXJS-KOKQXLDCSA-N	264.368	4.250	0	1	CIAF	endogenous,in-man
CCn1c(-c2cccc(O)c2)c(C)c2ccc(O)cc21	29226681	LTFZGUUECQVXSG-UHFFFAOYSA-N	267.328	4.048	0	1	CIAF	
C[C@H]1CC(c2cccc(Cl)c2)=Nc2ncccc21	29466457	WGQBDPZXIGDOFL-JTQLQIEISA-N	256.736	4.363	0	1	CIAF	
C[C@@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]43C)[C@@H]1CCC2=O	43726284	RAJWOBJTTGJROA-ILALOOIYSA-N	288.431	4.167	0	1	CIAF	
Oc1c2c(c(O)n1-c1ccc3ccccc3c1)[C@@H]1CC[C@H]2C1	169718591	KTPRKCUMLWHNKL-OKILXGFUSA-N	291.350	4.406	0	1	CIAF	
CC(=O)OC/C(C)=C\CC[C@@H](C)c1ccc(C)cc1	231126411	MGCGLWILILAXQZ-HWIKDYBBSA-N	260.377	4.388	0	1	CIAF	
CCc1oc2ccccc2c1-c1nc2cncc(C)c2[nH]1	586903466	KEGBZWXLPZCSMR-UHFFFAOYSA-N	277.327	4.242	0	1	CIAF	
CC[C@H]1OCCC[C@@H]1c1nc2cccc(C(F)(F)F)c2[nH]1	586910634	IWANDIIRSSTEPZ-JOYOIKCWSA-N	298.308	4.254	0	1	CIAF	
Cc1cc2nc(-c3cc4c(s3)CC[C@H](C)C4)[nH]c2c(C)n1	587034138	PJTTYKHIDUWYOC-VIFPVBQESA-N	297.427	4.428	0	1	CIAF	
Cc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1	587151784	IUJFPKNKMNFSAZ-NWDGAFQWSA-N	284.309	4.421	0	1	CIAF	
Nc1ccc(-c2cc3c4c(cccc4n2)CC3)c(Cl)c1	587209075	INZYZDWFKMKLRU-UHFFFAOYSA-N	280.758	4.236	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)[C@@H]1C[C@H]4[C@@H]3CCC[C@@H]13)CC2	587215892	WIVHTBKRYUUVNX-RJZRQDKASA-N	261.368	4.334	0	1	CIAF	
CCC[C@@]1([C@H](C)CC)CC(=O)c2cc(C)cc(N)c2O1	587404240	VNPGAURJRQWCHZ-PXAZEXFGSA-N	275.392	4.127	0	1	CIAF	
O=C1C[C@@]2(CC[C@H]2C2CC2)Oc2c1ccc1c2CCCC1	587524159	KTPIOCRHWNNTJL-QFBILLFUSA-N	282.383	4.089	0	1	CIAF	
O=C(Nc1ccccc1)c1nc2cc(Cl)ccc2s1	1857635995	XNMBEUZYEFDCAD-UHFFFAOYSA-N	288.759	4.202	0	1	CIAF	
CCCc1nc2ccc(C)cn2c1Cc1ccsc1	95566301	SDSFFHJXPWSCBR-UHFFFAOYSA-N	270.401	4.248	0	3	CIAF	
COc1ccc2c(c1)[C@@H](c1ccc(C)cc1)[C@@H]1CCCN[C@H]21	2017659	JCXQGCWQZGBYBF-YSIASYRMSA-N	293.410	4.190	0	1	CIAF	
COc1cc(/C=C/c2cc(C)no2)cc(C(C)(C)C)c1O	13820002	ZLYMBHLTWYKVSM-VOTSOKGWSA-N	287.359	4.165	0	1	CIAF	
CNCCS[C@H]1Cc2ccccc2Oc2ccccc21	27553319	NLXPDVGUOCFTRA-KRWDZBQOSA-N	285.412	4.029	0	1	CIAF	
O=C1CC[C@@H]2[C@H](c3ccccc3)Sc3ccccc3N12	28243601	AINFAFQBIKAVTG-PBHICJAKSA-N	281.380	4.029	0	1	CIAF	
CCc1cc([S@](=O)c2ccc(C)cc2)c(O)cc1Cl	28760276	YRXAHARUNVEDKX-IBGZPJMESA-N	294.803	4.083	0	1	CIAF	
CCN(CC)C(=S)S[C@H](CC(C)=O)c1ccccc1	49582990	VAUDHKINTBQXDL-CQSZACIVSA-N	295.473	4.067	0	1	CIAF	
C[C@@]1(O)CCCc2c1[nH]c1cc(Cl)c(Cl)cc21	64559515	FFQXLJXMHWLJMQ-CYBMUJFWSA-N	270.159	4.019	0	1	CIAF	
CCC[C@H]1[C@@H]2N(C)[C@@H](C[C@H]1c1ccc(F)cc1)CC2(F)F	253701992	ZYGIBURKMBXCNI-FZKCQIBNSA-N	297.364	4.437	0	1	CIAF	
Cc1cc2nc(C(C)(C)Cl)[nH]c2cc1Br	587008510	LVYOBQHOEJPLPI-UHFFFAOYSA-N	287.588	4.108	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3c(Cl)ccnc3[nH]2)c1	587162539	WSMAAVHAQTVCBH-GHMZBOCLSA-N	287.725	4.022	0	1	CIAF	
CC(C)=CCC[C@@H](C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587407114	XDJLTJNZTKUJFI-DYVFJYSZSA-N	287.403	4.294	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@]1(CCCC1(C)C)CC2=O	587476733	AQOIENLLBTYQEC-GOSISDBHSA-N	288.387	4.259	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cnccc2[nH]1	587952453	QWMBKMCDXFOGSG-XUJVJEKNSA-N	273.380	4.004	0	1	CIAF	
COC1([C@]2(C)NCCc3c2sc(C)c3C)CCCCC1	963032901	VQSNYESPMXCHQE-MRXNPFEDSA-N	293.476	4.075	0	1	CIAF	
Cc1ccc2nc(N[C@@H]3OCCc4ccccc43)sc2c1	1857645136	AFLDIPUFLKIRKM-MRXNPFEDSA-N	296.395	4.288	0	1	CIAF	
CC[C@H](O)[C@H]1CC=CCC=CCCCCCCCC(=O)O1	2356559831	JEWULUYLEVWRFY-DLBZAZTESA-N	294.435	4.306	0	1	CIAF	
FC(F)(F)c1cccc(-c2cnc3ccccc3n2)c1	145482572	NHPGGIXVHDZXBE-UHFFFAOYSA-N	274.245	4.316	0	3	CIAF	
Oc1ccc2cc1Oc1ccc(cc1)CC[C@H](O)CCCC2	13304303	JHRMYLCWJWLUQL-MRXNPFEDSA-N	298.382	4.204	0	1	CIAF	in-vivo
CN1[C@H]2CC[C@@H]1[C@@H](c1ccccc1)[C@@H](c1ccccc1)C2	13676196	URXGPOFPBIBVGT-NMLBUPMWSA-N	277.411	4.421	0	1	CIAF	
CC[C@H]1N=CN(Nc2cccc(C)c2)[C@@H]1c1ccccc1	29338359	TXIJASRDZSBOCU-QZTJIDSGSA-N	279.387	4.186	0	1	CIAF	
CC[C@@H]1N(C)[C@@H](C)CC1(c1ccccc1)c1ccccc1	34018416	RODQCWPQPPLNGP-LPHOPBHVSA-N	279.427	4.475	0	1	CIAF	
NCCc1c(-c2ccccc2)sc2ccccc12	39223370	PULZRYPLSBACRA-UHFFFAOYSA-N	253.370	4.070	0	1	CIAF	
COc1ccc2cc(-c3cncc(C(C)=O)c3)ccc2c1	40980388	PECISPDQTYCDOA-UHFFFAOYSA-N	277.323	4.113	0	1	CIAF	
CCOC(=O)Nc1cc(C)c(-c2ccccc2)s1	45302646	XAAFAIJBWIRKFH-UHFFFAOYSA-N	261.346	4.292	0	1	CIAF	
Cc1cccc(C)c1CNc1ccnc2c1cc(C)n2C	49089408	ARWHDIBGMBNMNF-UHFFFAOYSA-N	279.387	4.111	0	1	CIAF	
O[C@H]1CCCc2c(-c3ccc(C(F)(F)F)cc3)cncc21	205708210	KBBRBRKYZRGNMV-HNNXBMFYSA-N	293.288	4.137	0	1	CIAF	
N#Cc1cc2cnccc2c2[nH]c3ccc(Cl)cc3c12	217054217	UADKXECVNWPEOG-UHFFFAOYSA-N	277.714	4.394	0	1	CIAF	
CSCC(C)(C)c1nc2cc(Cl)c(F)c(F)c2[nH]1	586968281	BLOZYSWFQZLBEX-UHFFFAOYSA-N	290.766	4.135	0	1	CIAF	
Fc1cc(Cl)cnc1-c1cc2c3c(cccc3n1)CC2	587212440	JTYBDINLLIQKLT-UHFFFAOYSA-N	284.721	4.188	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc3ccoc13)O2	587411819	KQEQVAXNRXZZEH-MRXNPFEDSA-N	293.322	4.030	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1C(=O)c1cccc(Cl)c1	587633317	ZMTUBYYUXWYUTQ-UHFFFAOYSA-N	287.721	4.500	0	1	CIAF	
CCOc1ccccc1OCc1nc2cc(C)c(C)cc2[nH]1	587780393	RSEXFKLVLUVSSA-UHFFFAOYSA-N	296.370	4.157	0	1	CIAF	
CN(C)CCCNc1ccc(-c2ccc(F)c(Cl)c2)o1	1772585973	AERPBVMWPMWINJ-UHFFFAOYSA-N	296.773	4.103	0	1	CIAF	
CCC=CC[C@H](O)C=CC=CCCCCCCC(=O)O	2356392689	LUZYMVXBIJSYFM-INIZCTEOSA-N	280.408	4.241	0	1	CIAF	
Cc1cc(C)cc(CN2[CH]C=CC=C2c2ccccn2)c1	2356858666	GFUCYKQFNUAUTI-UHFFFAOYSA-N	275.375	4.273	0	1	CIAF	
Cc1ccc(-c2cnc([C@H](O)c3cc(C)cc(C)c3)[nH]2)cc1	96170680	JUIKVGJBEZPOGR-GOSISDBHSA-N	292.382	4.084	0	3	CIAF	
CCN(CC)C(=O)c1cccc2c1Oc1ccccc1S2	13606072	CCQSUMCMNFLZNS-UHFFFAOYSA-N	299.395	4.426	0	1	CIAF	
Cc1c(C)c2c(c(C)c1Nc1cccnc1)CC(C)(C)O2	13652154	GRUMADNLCCEBFC-UHFFFAOYSA-N	282.387	4.464	0	1	CIAF	
Cc1[nH]cnc1Cc1nc(-c2ccc(Cl)cc2)cs1	26652886	ANKXDWRZPLKSHP-UHFFFAOYSA-N	289.791	4.086	0	1	CIAF	
C1=C[C@H]2CC[C@@H]1[C@H](c1c[nH]c3ccccc13)[C@H]2N1CCCC1	27308845	QSYOYDXUQCIZDG-ITKAJJHTSA-N	292.426	4.312	0	1	CIAF	
c1ccc(Nc2nc(-n3cnc4ccccc43)cs2)cc1	35049912	MCSXRPHXFNEMCQ-UHFFFAOYSA-N	292.367	4.226	0	1	CIAF	
Cc1ccc(C2=NO[C@@](C)(c3ccc(Cl)cc3)O2)cc1	49784513	NNWREWBZPZQPTE-INIZCTEOSA-N	287.746	4.230	0	1	CIAF	
CCO[C@H]1O[C@@]2(OC)CCC3=CCC[C@H](C)[C@@]3(C)[C@H]2[C@@H]1C	238767192	PMHIXAUIZGLZBG-GXRKGUKWSA-N	294.435	4.131	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1	586889176	LESLUQRMCHSPGW-SDBXPKJASA-N	284.281	4.365	0	1	CIAF	
CCc1c(-c2ccc(O)cc2)nc2cccc3c2c1CC3	587215275	DVNNNZKKWLZHTN-UHFFFAOYSA-N	275.351	4.268	0	1	CIAF	
Cc1coc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587534090	VPWVGTRQBPZGCT-QGZVFWFLSA-N	282.339	4.173	0	1	CIAF	
Cc1c(F)ccc2c1[C@H]([C@@H]1C[C@H]1c1ccccc1)NCC2	962096614	YXOGOCZACBPQAS-FCEWJHQRSA-N	281.374	4.125	0	1	CIAF	
N#Cc1ccc(/C=C/c2ccnc3ccccc23)cc1	7366947	LEVHOBZIWHYDJR-MDZDMXLPSA-N	256.308	4.277	0	1	CIAF	
c1ccc(-c2ccn3c(-c4cncs4)cnc3c2)cc1	14944981	CEJDGJPWXAPWDF-UHFFFAOYSA-N	277.352	4.125	0	1	CIAF	
C[C@@H]1[C@@H](c2ccccc2)c2ccccc2[C@@H]2CCCN21	29236003	WJSWOBYYVUFOGF-CCKFTAQKSA-N	263.384	4.358	0	1	CIAF	
CNCCCCCOc1ccccc1Cc1ccccc1	29248629	GCEBGICLVVDOQI-UHFFFAOYSA-N	283.415	4.046	0	1	CIAF	
Cc1cc2c(s1)CN(C)C[C@@H]2c1ccc(Cl)cc1	38157560	ONJZZJUKFLMXPJ-CQSZACIVSA-N	277.820	4.287	0	1	CIAF	
CC[C@@]12CCCN3CCc4c(n(c5ccccc45)CC1)[C@H]32	39319586	VYXFLLCQSGSEMS-RBUKOAKNSA-N	280.415	4.134	0	1	CIAF	
c1ccc2c(c1)[C@H]1[C@@H]3CCCC[C@H]3[C@H]2N2CCCC[C@H]12	253992090	QEJMRCZGZHIZSC-DBDQLMEASA-N	267.416	4.499	0	1	CIAF	
O=C1C[C@]2(CC[C@@H]2C2CCC2)Oc2c1ccc1c2CCCC1	587524011	JPYZSYMRWQIODG-XLIONFOSSA-N	296.410	4.480	0	1	CIAF	
Cc1ccc(-c2cc(-c3ccc4c(c3)OCO4)no2)cc1	1772574112	GDQYAJLFJPYUPT-UHFFFAOYSA-N	279.295	4.046	0	1	CIAF	
Clc1cc(Cl)cc(NCc2ccc3n[nH]cc3c2)c1	1772611689	OQUUXIDYXXJUEG-UHFFFAOYSA-N	292.169	4.482	0	1	CIAF	
Cc1ccc([C@@H]2CC(=O)c3ccccc3N2)cc1C	1857652271	GJPOUCMIQJPHMX-INIZCTEOSA-N	251.329	4.043	0	1	CIAF	
C[C@@H](O)CC=CC=CCCCCCc1cccnc1	2356515340	KVTVYOVSAHMPHK-MRXNPFEDSA-N	259.393	4.068	0	1	CIAF	
CC1=C[C@]2(C)Oc3ncc(-c4ccccc4)c(O)c3[C@@H]2[C@@H]1C	2356859503	SVJQZEOWLMXQAB-GFJSAUFNSA-N	293.366	4.285	0	1	CIAF	
CN1CCC2=C(CC1)c1ccccc1N(C)c1ccccc12	1482057	SGMXCAKSGHLWBE-UHFFFAOYSA-N	290.410	4.404	0	1	CIAF	in-man
CC1CCN(CC[C@@H](C)Oc2ccc(Cl)cc2)CC1	13519880	MAWYSOMSMVYISQ-CQSZACIVSA-N	281.827	4.229	0	1	CIAF	
Oc1ccc2cc(-c3ccc(O)c(F)c3)ccc2c1	13645068	QTDYCKGQBCKMGC-UHFFFAOYSA-N	254.260	4.057	0	1	CIAF	in-vivo
C[C@@](O)(/C=C/c1ccc(Cl)c(Cl)c1)C(F)(F)F	13649234	WVFWQKQJDMCCCR-ORAHPGNNSA-N	285.092	4.320	0	1	CIAF	
CO[C@@](C)(/C=C/c1cc(O)ccc1O)CCC=C(C)C	15120491	QUPBFABSSBYELF-QXLXQBSBSA-N	276.376	4.263	0	1	CIAF	
CCc1c(-c2ccccc2)c2ccc3c(O)ccc1n32	26400606	GRNVUOXPXBQXQR-UHFFFAOYSA-N	261.324	4.465	0	1	CIAF	
CSc1ccc(-c2ccc(Cn3ccnc3)cc2)s1	29131221	BPJUFWAOALFISV-UHFFFAOYSA-N	286.425	4.382	0	1	CIAF	
COP(=O)(OC)C1(Nc2ccccc2)CCCCC1	35243848	WRHPYLLWXMIRAE-UHFFFAOYSA-N	283.308	4.245	0	1	CIAF	
COc1ccc([C@H]2CC[C@@H](c3ccccc3)O2)cc1	38222420	SWHPMLPSMGMATL-DLBZAZTESA-N	254.329	4.288	0	1	CIAF	
Sc1nnc(-c2cccc(-c3cccc(Cl)c3)c2)o1	64403871	CHLLCYDQWAJSCY-UHFFFAOYSA-N	288.759	4.346	0	1	CIAF	
O=C1Nc2ccc(F)cc2/C1=C/c1ccc2cccccc1-2	64539878	GTINQHKPVMOROA-YVLHZVERSA-N	289.309	4.423	0	1	CIAF	
CCn1ccc2c3[nH]cc(-c4ccccc4)c(=O)c3ccc21	73224628	CJHHPTOJHNBKNV-UHFFFAOYSA-N	288.350	4.170	0	1	CIAF	
CCCc1ccc(Oc2ccc(OC)cc2)c(O)c1	95579324	OYJXBTQQZHDDTG-UHFFFAOYSA-N	258.317	4.146	0	1	CIAF	
CN(C)c1ccc(CC[C@@H]2C=Cc3ccccc32)cc1	95598908	GWSXWMKBJLREOP-QGZVFWFLSA-N	263.384	4.496	0	1	CIAF	
Cc1c(O)c(C)c2cc(Cc3ccccc3)c(=O)oc2c1C	96270881	IYQVJJRCWZSDNK-UHFFFAOYSA-N	294.350	4.015	0	1	CIAF	
c1ccc(-c2ccccc2[C@H]2CCCc3cncn32)cc1	103231346	OBOHLLUZZMDIOB-LJQANCHMSA-N	274.367	4.476	0	1	CIAF	
Cc1ccc([C@@H]2C[C@H]3Cc4cc(Cl)ccc4N2O3)o1	169551253	FXGLZAJGRXHQRN-OCCSQVGLSA-N	275.735	4.049	0	1	CIAF	
COc1cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1C	586884260	PEELAANLNKYYQG-WZFJYNIESA-N	296.414	4.348	0	1	CIAF	
c1ccc2[nH]c([C@@H]3SCCc4sccc43)nc2c1	587036886	OZYIRCMHOZWPLS-CYBMUJFWSA-N	272.398	4.003	0	1	CIAF	
Clc1cc2ccc(-c3nc4ccccc4[nH]3)cc2cn1	587085313	SIMFDFVWRSNLBJ-UHFFFAOYSA-N	279.730	4.432	0	1	CIAF	
Cc1cccc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c12	587148516	BJPWOMJOYLLPSC-JTQLQIEISA-N	288.297	4.290	0	1	CIAF	
CCOC(=O)c1c(C(F)F)[nH]c2ccc(F)c(Cl)c12	587629487	RXOXVGBWMWXEMY-UHFFFAOYSA-N	291.656	4.075	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2ccc([C@@H](N)N=O)cc2[nH]1	587968209	QAKHTYUMFOBSDX-KQPPXVQYSA-N	298.390	4.436	0	1	CIAF	
c1coc(-c2ncnc3[nH]cc(Sc4cccs4)c23)c1	653747965	LITMOTIYEUJTBW-UHFFFAOYSA-N	299.380	4.431	0	1	CIAF	
c1ccc([C@H]2Nc3ccccc3[C@@H]3OCCC[C@H]23)cc1	5732856	NNBCJSIAXXSBNX-NXHRZFHOSA-N	265.356	4.321	0	1	CIAF	
Cc1ccc(C[C@H](Oc2ccc(C(C)C)cc2)C(=O)O)cc1	13604712	PIRJHNRBQLJYNE-SFHVURJKSA-N	298.382	4.193	0	1	CIAF	
CCCCC[C@@H]1C(=O)CC[C@@H]1CCCCCC(=O)O	14619961	MTWJEFNRVOYKJI-KBPBESRZSA-N	268.397	4.197	0	1	CIAF	
C(=C1c2ccccc2-c2ccccc21)[C@H]1CCCNC1	29465700	CDNPPTLQRSZHCA-CQSZACIVSA-N	261.368	4.098	0	1	CIAF	aggregator
C(=C1\CCCN=C1c1cccnc1)\c1coc2ccccc12	53298686	RSTHBSSYWMHIIJ-SDNWHVSQSA-N	288.350	4.494	0	1	CIAF	
Cc1cc2c(cc1F)[C@@H](c1cccc3c1CCCC3)NCC2	75735463	RCPBBTNKUPVENB-HXUWFJFHSA-N	295.401	4.248	0	1	CIAF	
COC(=O)c1[nH]c2cc(C)ccc2c1Sc1ccccc1	95581072	QUBLUTKSZRAFKW-UHFFFAOYSA-N	297.379	4.414	0	1	CIAF	
C[C@H]1C=C(c2cccc(Cl)c2)Nc2ncccc21	100799409	PQRBMIVBKBGFRZ-JTQLQIEISA-N	256.736	4.305	0	1	CIAF	
Clc1ccc(Cl)c(C2=NOCc3ccccc32)c1	103188441	BMMFZBIPGQOODV-UHFFFAOYSA-N	278.138	4.276	0	1	CIAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@H]1CC[C@@H]2O	261173009	UDTLPVXKKHGQBG-QSMSVPEVSA-N	272.432	4.476	0	1	CIAF	
COc1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1	299828477	RHYPCOIWTMIGRI-UHFFFAOYSA-N	290.366	4.443	0	1	CIAF	
CC(C)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1	473132701	UOZMWWOAFKCUMG-UHFFFAOYSA-N	277.371	4.117	0	1	CIAF	
C=Cc1ccc(-c2nc3cc(C)c(OC)cc3[nH]2)cc1	586881035	JWZYZMLGPIUCTA-UHFFFAOYSA-N	264.328	4.190	0	1	CIAF	
CC[C@H](Oc1ccccc1Cl)c1nc2cccnc2[nH]1	587062916	YFFTXFGCKMMAKP-LBPRGKRZSA-N	287.750	4.141	0	1	CIAF	
Fc1ccc2c(-n3ccnc3)c(-c3ccccc3)[nH]c2c1	587636059	POMACBZOMRLTFW-UHFFFAOYSA-N	277.302	4.160	0	1	CIAF	
Oc1ccc(-c2ccsc2-c2ccc(O)cc2)cc1	40393505	UVPYZUHMLVPDOX-UHFFFAOYSA-N	268.337	4.493	0	1	CIAF	
Clc1ccc(-c2ccc3ccn4ccnc4c3n2)cc1	84632837	CSXDPQZYYANAQS-UHFFFAOYSA-N	279.730	4.203	0	1	CIAF	
C[C@@H]1C=C(c2cccc(Cl)c2)Nc2ncccc21	100799407	PQRBMIVBKBGFRZ-SNVBAGLBSA-N	256.736	4.305	0	1	CIAF	
CCc1ccc(C(=O)N[C@@H]2CCCC[C@H]2C)cc1Cl	148356459	VOEUFBPQGTXBCC-IAQYHMDHSA-N	279.811	4.211	0	1	CIAF	
Cc1ccc2c(c1)nc1n2CCOc2ccc(Cl)cc2-1	299857417	CVDQDFJTLWWSCY-UHFFFAOYSA-N	284.746	4.058	0	1	CIAF	
CC[C@]1(C)CCc2nc3cccc4c3c(c2C1)CC4	587215306	LFHUNLANOLDHEY-GOSISDBHSA-N	251.373	4.238	0	1	CIAF	
CCc1cccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1	587404647	GOXVLVDSCPGHMU-LJQANCHMSA-N	295.382	4.020	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2cc(F)cc(F)c2[nH]1	587956195	ZQBPUTVLLGOGRT-UHFFFAOYSA-N	286.325	4.475	0	1	CIAF	
COc1ccc(-c2ccccc2OCc2ccccn2)cc1	1857655789	SBJCVQPKDVHASB-UHFFFAOYSA-N	291.350	4.336	0	1	CIAF	
O[C@H](c1ccc(F)cc1)c1nc(-c2cccs2)cs1	61929023	BGWWTQJPCMFROV-CYBMUJFWSA-N	291.372	4.092	0	3	CIAF	
C=Cc1c(C)cc(O)c2c1-c1ccc(OC)c(C)c1CC2	13459540	FTFJSGQVGZRUQT-UHFFFAOYSA-N	280.367	4.426	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2cccc(OC)c2[C@H]1C	13740169	HVMJOCQDRCRUSG-HOCLYGCPSA-N	275.436	4.236	0	1	CIAF	
CC(C)(C)c1cc(-c2cocn2)cc2c1OCC2(C)C	27107601	KEXRWXIWAHFWKL-UHFFFAOYSA-N	271.360	4.309	0	1	CIAF	
CCOc1cccc(-c2cc(NCCC(C)C)ncn2)c1	82162374	HTTCSGOZKJVJCT-UHFFFAOYSA-N	285.391	4.000	0	1	CIAF	
CC(C)c1cccc(C(C)C)c1OCCCCO	95589042	VECGTGURRGVDOM-UHFFFAOYSA-N	250.382	4.085	0	1	CIAF	
CC(=O)c1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586884256	PDTMHHPUEVOKLD-ZTENYAIWSA-N	294.398	4.233	0	1	CIAF	
Clc1cccc2nc(/C=C\c3ccsc3)[nH]c12	587026821	XYTJRIVMHMPARS-PLNGDYQASA-N	260.749	4.448	0	1	CIAF	
Cc1ccc2c3c(c4c(nc13)[C@H](C)C4)-c1ccccc1C2=O	587100323	GKCCNIHYXSDWAD-LLVKDONJSA-N	285.346	4.414	0	1	CIAF	
Cc1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1	587951500	MYICFHMOWBOARC-UHFFFAOYSA-N	278.355	4.470	0	1	CIAF	
C/C(=C/c1nc2cccc(C(=O)O)c2[nH]1)C1CCCCC1	587968774	UALIBSGLQCQTFO-KHPPLWFESA-N	284.359	4.245	0	1	CIAF	
CCCCCCOC[C@@H](CCC1CCCC1)C(=O)O	1911572534	CEYVELFPXLJWBB-OAHLLOKOSA-N	270.413	4.255	0	1	CIAF	
Cc1ccc(Nc2cc(C)c3ccc(=O)cc-3[nH]2)cc1C	100562653	OMKICISZGKGGQW-UHFFFAOYSA-N	278.355	4.149	0	3	CIAF	
CCCCOc1oc(C2=CCCN(C)C2)nc1[C@@H](C)CC	1548223	KWDUACSFUKDYQO-ZDUSSCGKSA-N	292.423	4.086	0	1	CIAF	
c1ccc(Nc2nnc(-c3nsc4ccccc34)o2)cc1	1633452	SCEVKGHJKDDONB-UHFFFAOYSA-N	294.339	4.090	0	1	CIAF	
CCCNc1cc(Cl)nc(SCc2ccccc2)n1	6380548	RBONDWMXFXJLNK-UHFFFAOYSA-N	293.823	4.244	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2ccc3[nH]ccc3c2C1	13738689	GKDJCOLVXBCNNK-HNNXBMFYSA-N	270.420	4.147	0	1	CIAF	
CCCCN(CCC)[C@@H]1CCc2c(F)cccc2C1	13760022	VYCKVQISRHCOOL-OAHLLOKOSA-N	263.400	4.195	0	1	CIAF	
CCCCC1=C(C)Cc2c1nc1ccccc1c2N	13766051	GIQPLFPYJMGTFV-UHFFFAOYSA-N	252.361	4.337	0	1	CIAF	
c1ccc(C(c2ccccc2)[C@H]2CN3CCC2CC3)cc1	59977636	SOAQDTZHQMIXOQ-IBGZPJMESA-N	277.411	4.160	0	1	CIAF	
Cc1ccccc1-c1nc(CNC2CCCCCC2)co1	72179979	SMOAMOLTWHUXJF-UHFFFAOYSA-N	284.403	4.462	0	1	CIAF	
CC1(C)[C@H]2C[C@H]1CC[C@@H]2Cc1cccc2ccc(=O)oc12	101252676	MXLKAIPAYMXZKV-BMFZPTHFSA-N	282.383	4.408	0	1	CIAF	
Clc1ccc(/C=N/c2nnc(-c3ccccc3)o2)cc1	137166822	VGMUBFDYHRLYCJ-LICLKQGHSA-N	283.718	4.141	0	1	CIAF	
CC(C)=CCc1cc2ccc(=O)oc2c2c1OC(C)(C)C=C2	140476355	AHNJHIHTDFTTJW-UHFFFAOYSA-N	296.366	4.486	0	1	CIAF	
CC(=O)OCC/C=C\c1ccc(-c2cccs2)s1	195766607	DTYUAGHVZBILLV-DJWKRKHSSA-N	278.398	4.443	0	1	CIAF	
CC/C=C\C/C=C\CC/C=C/C=C/C(=O)N1CCCC1	238736494	JMJYEEGIQCTDMB-ABWRRPSRSA-N	273.420	4.414	0	1	CIAF	
CCCNC1(c2ncc(-c3ccc(C)cc3)[nH]2)CCCC1	473086411	BXFGCHQDHKTHNW-UHFFFAOYSA-N	283.419	4.154	0	1	CIAF	
OCc1cccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1	586894770	CORDXYVCBGFFPI-UHFFFAOYSA-N	293.153	4.029	0	1	CIAF	
Fc1cccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12	587083897	BOGGTQAQOMWLQK-UHFFFAOYSA-N	282.105	4.071	0	1	CIAF	
C=Cc1c(CNC(=O)OCC)[nH]c2c(C)cc(Cl)cc12	587625054	ZEYUVMUOPBZJLZ-UHFFFAOYSA-N	292.766	4.019	0	1	CIAF	
CCC[C@H](c1nc2c(C)cnc(Cl)c2[nH]1)C(C)C	587954620	CCHAIKAWWUVJLY-JTQLQIEISA-N	265.788	4.459	0	1	CIAF	
CC[C@H](C)C[C@H](C)C=C(C)c1cc(=O)cc(OC)o1	2356854149	RLXRXFFPUSMRGH-RYUDHWBXSA-N	264.365	4.124	0	1	CIAF	
COc1cccc2c1-c1cccc3c1[C@@H](C2)N(C(C)C)CC3	13757630	SWVCTRVZUDUHBL-QGZVFWFLSA-N	293.410	4.226	0	1	CIAF	
Cc1nc2c3c(ccn2c1C)CC[C@@H](c1ccccc1)C3	28871372	FYVQOPORLQMQBO-QGZVFWFLSA-N	276.383	4.224	0	1	CIAF	
O=C(O)CC/C=C\C[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1cccnc1	29480266	WDQMLODRNDPFTE-WZNQILLDSA-N	285.387	4.022	0	1	CIAF	
CNCc1cc(Cl)ccc1Oc1ccc(Cl)cc1O	40565122	KBQDWEGBZLNJAR-UHFFFAOYSA-N	298.169	4.211	0	1	CIAF	
CN(C)c1cccc(-c2sc3ccccc3c2CN)c1	45340265	KIWFOQKUXJCIMC-UHFFFAOYSA-N	282.412	4.093	0	1	CIAF	
C[C@@]1(c2ccccc2)CC(CCCc2ccc(O)cc2)=NO1	49112523	WZTXNIJHYIKIEF-IBGZPJMESA-N	295.382	4.407	0	1	CIAF	
Cc1ccc(-c2nc3c(sc4ccccc43)c(=O)[nH]2)cc1	53854000	FOFNXWJHZNRHCH-UHFFFAOYSA-N	292.363	4.113	0	1	CIAF	
COc1ccc([C@@H]2COc3c(C)c(C)cc(C)c3N2)cc1	95571804	RIERFMOCYSQLLY-INIZCTEOSA-N	283.371	4.166	0	1	CIAF	
Cc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O	103213197	WGBFDGYDEUDJJM-UHFFFAOYSA-N	270.715	4.422	0	1	CIAF	
Nc1oc2cnccc2c1Nc1ccc(Cl)cc1Cl	222944469	SNHCWYVNZHOWDS-UHFFFAOYSA-N	294.141	4.460	0	1	CIAF	
CC1=C2C=C3CC[C@@H]4[C@@]5(C)C[C@H]5CC[C@@]4(C)[C@@H]3C[C@H]2OC1=O	238764683	OSULXBNEGGTCCA-XXGPQQRCSA-N	298.426	4.411	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1	586888831	JTBGBCWFKHUCES-UANNBLPKSA-N	270.710	4.398	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(F)cc(Br)c2[nH]1	586890137	NHQUFEIHNVDYRP-OQPBUACISA-N	297.171	4.368	0	1	CIAF	
FC(F)(F)[C@H]1CCCc2c1nc1cccc3c1c2CC3	587210354	PQDBKPVQNGNUIQ-LBPRGKRZSA-N	277.289	4.316	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@@H]1C(C)C)O2	587404890	HGJYJUZAWYTNNO-KDOFPFPSSA-N	287.403	4.127	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(CCN(C)C)c2c1	587641925	IMKZRPGXULJLOQ-LBPRGKRZSA-N	258.409	4.094	0	1	CIAF	
O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)NC1CCCCCCC1	6945656	KBUVFTNXUZAZSD-ZNMIVQPWSA-N	263.425	4.042	0	1	CIAF	
CCCCCc1ccccc1N1C(=O)c2ccccc2C1=O	26726655	LMQXQNIKXZWQGE-UHFFFAOYSA-N	293.366	4.220	0	1	CIAF	
CCCn1c2c(c3cccc(C(=O)O)c31)CCCCC2	34057119	RVCKUNHESHQUNQ-UHFFFAOYSA-N	271.360	4.018	0	1	CIAF	
Cc1ccc(NCc2ccc(O)c3ncccc23)c(F)c1	36381414	QQCPWIJVWCAHPF-UHFFFAOYSA-N	282.318	4.000	0	1	CIAF	
Cc1ccccc1O[C@H]1C[C@H](N(C)C)c2ccccc21	42889203	NBLMTDPDGYITGF-WMZOPIPTSA-N	267.372	4.122	0	1	CIAF	
CCCOCCCOc1ccc(OC(CC)CC)cc1	103195169	QRLRFPYGSKBZBY-UHFFFAOYSA-N	280.408	4.450	0	1	CIAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cccc(C(F)(F)F)c2[nH]1	586910633	IWANDIIRSSTEPZ-CABZTGNLSA-N	298.308	4.254	0	1	CIAF	
CC(C)Oc1ccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2c1	587093809	UWUSTNXOFBLXEZ-UWVGGRQHSA-N	284.281	4.016	0	1	CIAF	
C[C@]1(C2CCCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587527796	WPBZVANSSZZIIY-LJQANCHMSA-N	284.399	4.480	0	1	CIAF	
COc1cccc(C)c1-c1nc2ccc3c(c2[nH]1)CCCC3	587787010	PBPYCNTXOZFFII-UHFFFAOYSA-N	292.382	4.426	0	1	CIAF	
Fc1cccc2c1[C@@H](Cc1ccccc1)N1CCC[C@@H]1C2	963102575	ROWRQNYXVRJZQV-SJLPKXTDSA-N	281.374	4.130	0	1	CIAF	
CC(=O)OCC1=CC[C@@]2(C)C[C@H]1[C@@]1(C)CCC[C@@]21C	2356765842	RNPCIAPLYQGCAJ-TWMKSMIVSA-N	262.393	4.102	0	1	CIAF	
C[C@]12CCC(=O)C[C@@H]1CCC1=C2CC[C@@]2(C)C(=O)CC[C@H]12	6200064	MGIJCNIGYBGBEU-PQDLGVTNSA-N	286.415	4.232	0	1	CIAF	biogenic
C[C@H]1Cc2ccc(O)cc2[C@H](c2ccc(O)cc2)[C@@H]1C	13484482	SFHVHQMPRGEUDC-IUUKEHGRSA-N	268.356	4.058	0	1	CIAF	biogenic,in-vitro
Oc1ccc(-c2cnc(-c3[nH]cc(Cl)c3Cl)o2)cc1	14653421	GMPLXAVQPUZFFC-UHFFFAOYSA-N	295.125	4.349	0	1	CIAF	
CN(C)[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)cc2)C1	26821404	FNSGKKGXUCTTRV-FUHWJXTLSA-N	285.818	4.348	0	1	CIAF	
CCCCN(CCCC)[C@@H]1C[C@H]1c1cccc(O)c1	28108591	PDBZVLNUNOGADS-DLBZAZTESA-N	261.409	4.150	0	1	CIAF	
O=C(O)/C=C/c1ccccc1C/C=C/c1ccccc1	33967245	LDBYEQVSQBZSEH-BDXQXIFWSA-N	264.324	4.040	0	1	CIAF	in-vivo
Cc1ccc(-c2coc(NC(=O)c3ccccc3)n2)c(C)c1	40865809	WHKIHNACKMDRDQ-UHFFFAOYSA-N	292.338	4.211	0	1	CIAF	
Cc1cc2ccc3c(c2o1)-c1cccc2c1[C@@H](C3)N(C)CC2	45375142	RUWAMTNSIGQJMG-QGZVFWFLSA-N	289.378	4.493	0	1	CIAF	in-vitro
Clc1ccc2c(c1)C(c1ccccc1)=Nc1c[nH]nc1N2	64549284	CEAXVTLPJBOZPX-UHFFFAOYSA-N	294.745	4.289	0	1	CIAF	
Clc1ccccc1-c1nc2c(NCC3CC3)nccc2[nH]1	74386241	FHAWFWJDYQEQHI-UHFFFAOYSA-N	298.777	4.100	0	1	CIAF	
Clc1cccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1	95587881	UUSPTDRDECONSP-YOEHRIQHSA-N	287.790	4.070	0	1	CIAF	
CN1[C@@H]2CC[C@@H]1C(c1ccccc1)=C(c1ccccc1)C2	100791319	MQNDOATZDZDAHT-IEBWSBKVSA-N	275.395	4.464	0	1	CIAF	
CC(C)(C)c1ccc2nc([C@H]3CCCC(=O)CC3)[nH]c2c1	586885245	LHKIQZFIIWPHSS-LBPRGKRZSA-N	284.403	4.477	0	1	CIAF	
Fc1cc2nc(/C=C\c3ccsc3)[nH]c2c(F)c1F	587025757	NTKLQXHGGAKOKX-UPHRSURJSA-N	280.274	4.212	0	1	CIAF	
Cc1cc2nc(C[C@H]3OCCc4ccsc43)[nH]c2cc1C	587035186	MXKVTUSIKKXHDI-OAHLLOKOSA-N	298.411	4.098	0	1	CIAF	
CCc1ccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2c1	587058561	XETOILUTXYLPEG-AWEZNQCLSA-N	299.805	4.021	0	1	CIAF	
Cc1cc2[nH]c(CCc3ccccc3Cl)nc2c(C)n1	587059807	XPBQMTHNPNRCGT-UHFFFAOYSA-N	285.778	4.013	0	1	CIAF	
Fc1cc(Cl)cc2nc(-c3ncccc3Cl)[nH]c12	587064763	GCBOOAOHZVSONK-UHFFFAOYSA-N	282.105	4.071	0	1	CIAF	
c1cc2c3c(cc(Cc4c[nH]c5ccccc45)nc3c1)CC2	587211060	BPUQNWHLIAIAFK-UHFFFAOYSA-N	284.362	4.406	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1C(=O)c1cccc(Cl)c1	587632870	LQYUPUWHZKODHE-UHFFFAOYSA-N	287.721	4.500	0	1	CIAF	
CCCC/C=C\c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587965959	QWXLIVGIRVQYPK-WAYWQWQTSA-N	272.245	4.323	0	1	CIAF	
CCCc1cc(=O)oc2c1cc(CC)c1occ(C)c12	1857749381	LYJOGPAYKPGPSQ-UHFFFAOYSA-N	270.328	4.363	0	1	CIAF	
CCC=CCC=CCC1=C2NC(=N)N[C@@H]3CC[C@H](C[C@H]1C)[C@H]23	2356524548	JFBLVWHZZBLOBI-SRABZTEZSA-N	299.462	4.105	0	1	CIAF	
CCC=CCC=CCC1=C2NC(=N)N[C@@H]3CC[C@H](C[C@@H]1C)[C@@H]23	2356524549	JFBLVWHZZBLOBI-XOSAIJSUSA-N	299.462	4.105	0	1	CIAF	
COC(=O)CCCCC[C@@H]1CC[C@@H]2[C@H](C1)[C@@H]1[C@@H]3CC[C@H]3[C@@H]12	2356529352	CTNPJOXRHWPKLX-RRMHOHRMSA-N	290.447	4.428	0	1	CIAF	
CC(C)=CCC/C(C)=C/COc1ccc(C(=O)O)cc1O	28890777	WSNILKGNSNUWSJ-UKTHLTGXSA-N	290.359	4.162	0	1	CIAF	biogenic,in-vitro
Cc1ccc2c(c1)C[C@@H](O)C[C@@H](c1ccccc1Cl)N2	53230287	SIKQKSUJPUEZJS-DYVFJYSZSA-N	287.790	4.109	0	1	CIAF	
C/C(=N/Nc1cc(C)c2ccccc2n1)c1cccs1	82071336	CMYGJKDPVNXUIO-PDGQHHTCSA-N	281.384	4.441	0	1	CIAF	
CC/C=C/CCCCCCC[C@H]1OC(=O)N[C@@H]1C	103626165	MZXUHQJXBCWWKO-KOABKASLSA-N	253.386	4.180	0	1	CIAF	
Cc1cc(-n2c(O)cc3ccccc3c2=O)ccc1C(C)C	169693761	VHVANHJLYZKRTJ-UHFFFAOYSA-N	293.366	4.128	0	1	CIAF	
CCCCCCOc1cc(O)cc(O)c1C(=O)[C@@H](C)CC	299840812	WICYTTOUDBXLBI-LBPRGKRZSA-N	294.391	4.286	0	1	CIAF	
CSCC(C)(C)c1nc2cc(Cl)cc(C)c2[nH]1	586969391	RAVDAHVYLXECFE-UHFFFAOYSA-N	268.813	4.165	0	1	CIAF	
Cc1ccc(/C=C\c2nc3cccc(F)c3[nH]2)cc1F	587146142	AVIGIDULBQXNTJ-FPLPWBNLSA-N	270.282	4.320	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3ccnc(Cl)c3[nH]2)c1	587161502	ONLSZZIBNMWUHA-GHMZBOCLSA-N	287.725	4.022	0	1	CIAF	
Cc1cc(Cl)cc2nc(-c3ccc(Cl)nc3F)[nH]c12	587177770	ZAPJAKUZSSTNIY-UHFFFAOYSA-N	296.132	4.379	0	1	CIAF	
COc1cc(F)ccc1-c1cc2c3c(cccc3n1)CC2	587214293	XDFHPFZKMDABHY-UHFFFAOYSA-N	279.314	4.148	0	1	CIAF	
Cc1ccc(OCc2nc3ccc(C)c(C)c3[nH]2)cc1	587565458	IPVXWGZTWDSNON-UHFFFAOYSA-N	266.344	4.067	0	1	CIAF	
COc1ccc(-c2nc(-c3ccc(C)c(C)c3)cs2)cn1	587920040	AYNHUQOXFSUVIL-UHFFFAOYSA-N	296.395	4.498	0	1	CIAF	
Cc1cc(O)cc2c1[C@H]1C[C@@](C)(CC[C@@H]1C(C)C)O2	2356770383	NYDDPLAAPZYJAA-JKIFEVAISA-N	260.377	4.391	0	1	CIAF	
C[C@@]1(c2ccccc2)C[C@H]2C[C@H](c3ccccc3)N1O2	5677705	OHDUOGAHBVEMMM-KURKYZTESA-N	265.356	4.053	0	3	CIAF	
CNCCO[C@@H](c1ccccc1)c1ccccc1C(C)(C)C	4168801	QNGVRANWUPCJHK-IBGZPJMESA-N	297.442	4.310	0	1	CIAF	
C/C=C/CN1CCC(COC/C=C/c2ccccc2)CC1	26399824	UOQMXAOVSOWWOM-AWSPGERNSA-N	285.431	4.005	0	1	CIAF	
CCC[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(F)cc1)N2C	27555270	RRYKNJJWPDGZLY-NCOADZHNSA-N	261.384	4.192	0	1	CIAF	
CC(C)c1ccc2c(c1)CC[C@H]1C(=O)CCC[C@]21C	40465371	LCZKGHKBAIODEM-FUHWJXTLSA-N	256.389	4.383	0	1	CIAF	
O=C(O)/C=C(\CCc1cccc(Cl)c1)c1ccccc1	43079629	KAYAXPZXCMOYJV-NTCAYCPXSA-N	286.758	4.441	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(C)cc2)C[C@H]2C[C@@H]3CCN2[C@H]31	261103760	GZWGAKOZADNOEU-UURKPOQGSA-N	269.432	4.361	0	1	CIAF	
CCOc1cccc(O)c1-c1cc2c3c(cccc3n1)CC2	587213568	JGCFDOHRVXRIAV-UHFFFAOYSA-N	291.350	4.105	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)C[C@H](C1CCCC1)C4)CC2	587215965	XMNLJLHXQXVSAM-CQSZACIVSA-N	263.384	4.238	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(C)c(C)c1)O2	587406504	SAHFDBCSFOFQRF-IBGZPJMESA-N	295.382	4.075	0	1	CIAF	
CC(C)C(=O)c1c(C(F)(F)F)[nH]c2cccc(F)c12	587634394	ZJZAYVQHYVVTAR-UHFFFAOYSA-N	273.229	4.165	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2ccc([C@H](N)N=O)cc2[nH]1	587968211	QAKHTYUMFOBSDX-QJWNTBNXSA-N	298.390	4.436	0	1	CIAF	
COc1cccc(C[C@@H](O)C2=C(C)CCCC2(C)C)c1	1857631543	MRTUELHLHHMWIR-MRXNPFEDSA-N	274.404	4.125	0	1	CIAF	
Nc1oc2cnccc2c1Nc1cccc2c1CCCC2	1857648521	OVGDADBCSFPEJR-UHFFFAOYSA-N	279.343	4.032	0	1	CIAF	
Cc1ccc2c(c1)/C(=C/c1ccc(Cl)cc1)OC2=O	34821277	VKSRHVCATLHDRV-DHDCSXOGSA-N	270.715	4.317	0	1	CIAF	
CCCCOc1ccc2c(c1)OC[C@H](c1ccc(O)cc1)C2	103240667	VUPHOTVGPFKKPT-MRXNPFEDSA-N	298.382	4.290	0	1	CIAF	
CCCCCNC(=O)c1ccc2c(c1)Nc1ccccc1C2	169331651	HWABKZQZFVBPSD-UHFFFAOYSA-N	294.398	4.254	0	1	CIAF	
O=C(c1ccccc1)[C@@H](c1ccccc1)c1ccccn1	169333157	AMVMCTDFUNYFOM-SFHVURJKSA-N	273.335	4.096	0	1	CIAF	
Cc1cccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c12	587152499	ORRFMZPJGURHHP-VXGBXAGGSA-N	284.309	4.421	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@H]1C(C)C)O2	587404889	HGJYJUZAWYTNNO-KBXCAEBGSA-N	287.403	4.127	0	1	CIAF	
COc1ccccc1-c1cc(CN(C)C)ccc1Cl	1772656903	GROYHNLGVCIQOI-UHFFFAOYSA-N	275.779	4.077	0	1	CIAF	
CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)C=CC=C(C)[C@@H]2C1	2356339959	CSOYZQWCIGODIW-HLLBOEOZSA-N	262.393	4.267	0	1	CIAF	
CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1cccnc1	3799405	AHYRWGKJSFMLOD-UHFFFAOYSA-N	299.414	4.076	0	1	CIAF	
CC(C)=CC[C@@]12Cc3ccc(O)cc3[C@@H]([C@H](C)CN1)[C@@H]2C	5941738	GKRHGVFQRKXOAH-WXRFYESLSA-N	285.431	4.002	0	1	CIAF	
Cc1cccc(NC(=O)Nc2ccc(-c3cnco3)cc2)c1	12354221	AISMDELMNHIKBP-UHFFFAOYSA-N	293.326	4.294	0	1	CIAF	
C[C@@H]1CCCC[C@@]1(C(=N)c1ccccc1)N1CCCCC1	36294535	WQVNVQWNDYDQNG-VQIMIIECSA-N	284.447	4.489	0	1	CIAF	
c1ccc2c(c1)[C@H]1CCCC[C@H]1N2c1ncnc2[nH]ccc12	40874460	QKYQEWXQVQGDJR-CZUORRHYSA-N	290.370	4.136	0	1	CIAF	
O=c1oc(OC2CCCCC2)c(Cl)c2ccccc12	40977409	OQEKFIIJBJBZBP-UHFFFAOYSA-N	278.735	4.158	0	1	CIAF	
Cc1cccc(-c2ccc(C(=O)CCCCCO)cc2)c1	58591102	OCXVYZZLQDMOGM-UHFFFAOYSA-N	282.383	4.397	0	1	CIAF	
CSc1ccc(C(=O)NC(C(C)C)C(C)C)cc1C	114429490	HZRMJXJKPFOIEF-UHFFFAOYSA-N	279.449	4.127	0	1	CIAF	
CCCc1cc(-c2ncc(-c3ccncc3)s2)ccn1	299832960	MLAOUHDDPWMXAX-UHFFFAOYSA-N	281.384	4.220	0	1	CIAF	
Cc1c(F)ccc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c12	587169009	PYVMCBDEYIRKFP-SNVBAGLBSA-N	288.297	4.290	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H]3CC[C@]1(C)C3(C)C)O2	587407524	KAUIDPYFIFFKIB-DPMMWBKBSA-N	299.414	4.127	0	1	CIAF	
Cc1ccc(F)c([C@@H]2c3ccc(F)cc3C[C@H]3CCCN23)c1	963117903	ZOHTYOXBGDYLKQ-BEFAXECRSA-N	299.364	4.383	0	1	CIAF	
O=C(/C=C/c1ccccc1Cl)OCCc1ccccc1	1857556334	HOUHPPSNOFQJBN-ZHACJKMWSA-N	286.758	4.139	0	1	CIAF	
C[C@@H]1C(=O)[C@@H](C)[C@@H](c2cccs2)N[C@@H]1c1cccs1	3894956	MUTNIEJDQJDXMD-NUZBWSBOSA-N	291.441	4.037	0	1	CIAF	
C[C@H](C(=O)O)c1ccc(-c2ccc(Cl)cc2)c(F)c1	13672477	QTEMRDIJMXQKLR-VIFPVBQESA-N	278.710	4.334	0	1	CIAF	
CCCCC[C@H](O)/C=C/C=C/CCCCCC(=O)O	26579697	KVYDZNPRSVGNGL-WSCGKMLTSA-N	268.397	4.075	0	1	CIAF	
Nc1nccc2scc(-c3ccc(F)c(Cl)c3)c12	28884746	FOYPIBQICZCRBP-UHFFFAOYSA-N	278.739	4.338	0	1	CIAF	
O=C(O)CC1(c2ccc(F)cc2)CC2(CCCCC2)C1	73140886	QDDYOAKFRDEMMV-UHFFFAOYSA-N	276.351	4.283	0	1	CIAF	
Nc1c2c(nc3oc(-c4ccccc4)cc13)CCCCC2	73196664	OQGBUSPYXSZWQT-UHFFFAOYSA-N	278.355	4.346	0	1	CIAF	
c1ccc(NCc2cccc(CNc3ccccc3)n2)cc1	114018525	QCMVVRQHKNADIZ-UHFFFAOYSA-N	289.382	4.306	0	1	CIAF	
C[C@@H]1C[C@@H]2C=C[C@H](C)[C@H](/C=C/C=C/C(=O)O)[C@H]2[C@H](C)C1	136588171	DUGGXGNWQZWAAS-RAJPTAFASA-N	274.404	4.304	0	1	CIAF	
CC(C)CCN1CCC2(CCCc3ccccc32)CC1	146981792	OWEKXOHKAKMBBK-UHFFFAOYSA-N	271.448	4.403	0	1	CIAF	
Oc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1	586881321	SXDDDELHADLVPW-UHFFFAOYSA-N	264.328	4.203	0	1	CIAF	
Cc1cc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2cc1C	587083883	AWMHNBJHRKUTDW-UHFFFAOYSA-N	297.789	4.308	0	1	CIAF	
Cc1ccc(/C=C/c2nc3cc4cn[nH]c4cc3[nH]2)cc1F	587146258	GHYNAGIJMJFEOT-SNAWJCMRSA-N	292.317	4.057	0	1	CIAF	
FC(F)c1cc(-c2cc3c4c(cccc4n2)CC3)ccn1	587210015	ASSVXFSFFCARLM-UHFFFAOYSA-N	282.293	4.333	0	1	CIAF	
CCC[C@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587520685	BHNKCDYLMOUOCX-LJQANCHMSA-N	284.399	4.480	0	1	CIAF	
FC1(F)C[C@@H]1[C@@H]1c2ccsc2CCN1Cc1ccco1	962712482	UTVDQPNLTKSDLD-OCCSQVGLSA-N	295.354	4.096	0	1	CIAF	
COc1ccc(-c2cc3cccc(OC)c3o2)cc1	1772654753	ONGOLDCTZOSPTQ-UHFFFAOYSA-N	254.285	4.117	0	1	CIAF	
Cc1ccc([C@H]2C[C@H](N(C)C)Cc3ccccc32)cc1	13557322	GACSVYXAPZCTJB-IEBWSBKVSA-N	265.400	4.003	0	1	CIAF	
Cc1csc(N(C)c2cccc3ccccc23)n1	40564596	FEDHPKYCNPWZMO-UHFFFAOYSA-N	254.358	4.373	0	1	CIAF	
Cc1cccc(C)c1NCC[C@@H]1CCCN2CCCC[C@H]12	53243706	CJGQMXPUNALQNB-ZWKOTPCHSA-N	286.463	4.370	0	1	CIAF	
COc1ccc(CN(C)C23CC4CC(CC(C4)C2)C3)cc1	95584298	WMLQKABEQDXNAL-UHFFFAOYSA-N	285.431	4.096	0	1	CIAF	
CCC[C@H]1[C@H](c2ccc(F)cc2)C[C@@H]2C[C@@H](F)[C@@H]1N2C	100788682	IADBQJBYXQKMJN-DRRXZNNHSA-N	279.374	4.140	0	1	CIAF	
Cc1nc(Nc2ccc(Cl)cc2)c2cc(C)oc2n1	169326739	OIROINPIHKPYSK-UHFFFAOYSA-N	273.723	4.237	0	1	CIAF	
CC(C)=CCC[C@H](C)C[C@@H]1CC(=O)c2c(O)cccc2O1	299841178	YKCJEZVFOSRNLP-UONOGXRCSA-N	288.387	4.499	0	1	CIAF	
O=C1CCC[C@H](c2nc3cc4ccccc4cc3[nH]2)CC1	586886324	PBXWKOIWYHQZSR-LBPRGKRZSA-N	278.355	4.333	0	1	CIAF	
C[C@@H](SCc1ccccc1)c1nc2cc(F)cnc2[nH]1	586964249	VWCDBGASOOAECL-SNVBAGLBSA-N	287.363	4.091	0	1	CIAF	
Cc1ccc2nc(/C=C/c3ccsc3)[nH]c2c1C	587026652	WLLSMXKBPGNSEM-GQCTYLIASA-N	254.358	4.412	0	1	CIAF	
Clc1cccc2nc(-c3csc4c3CCOC4)[nH]c12	587031453	HIJHKSGRWWTEFL-UHFFFAOYSA-N	290.775	4.018	0	1	CIAF	
C[C@H](N=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587104552	RMCZHVTYJKMXEW-JTQLQIEISA-N	288.306	4.274	0	1	CIAF	
Cc1ccc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c(F)c1	587146754	VIZCDKKRFRXDBX-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
CCCc1cccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587406820	VSGYFKSGSPKHHT-SFHVURJKSA-N	295.382	4.236	0	1	CIAF	
O=C1C[C@H]([C@H]2CC=CCC2)Oc2c1ccc1c2CCCC1	587527946	XXHGUWUPZCYMAW-KBXCAEBGSA-N	282.383	4.256	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]1(COC)CC(C)C	963222703	CEUNZTIBQJYLOE-QFBILLFUSA-N	289.463	4.231	0	1	CIAF	
CCCN1CCc2cccc3c2[C@H]1Cc1ccc(C)c(O)c1-3	13757602	OJGAXSYOOYSPGN-QGZVFWFLSA-N	293.410	4.233	0	1	CIAF	
COc1ccc(N(C)c2nc(C)nc3c(C)csc23)cc1	40974913	AMKCKHNZUCGFNX-UHFFFAOYSA-N	299.399	4.085	0	1	CIAF	
CN(C)CCC1=C(Cc2ccc(F)cc2)c2ccccc2C1	42923050	FRXWLMMHSBOBJK-UHFFFAOYSA-N	295.401	4.330	0	1	CIAF	
CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)c(Cl)c2)C1	72106130	FEYNATNTSNGKKO-SWLSCSKDSA-N	284.230	4.367	0	1	CIAF	
Clc1ccc(-c2nc(CNC3CCCCC3)co2)cc1	72184284	YTCCRRSGDGUGSB-UHFFFAOYSA-N	290.794	4.417	0	1	CIAF	
C1=CCN(Cc2coc(-c3cccc4ccccc34)n2)CC1	72185418	VJKBVDVJBJTAFA-UHFFFAOYSA-N	290.366	4.257	0	1	CIAF	
CC1=C[C@@H]2Cc3nc4oc(C)c(C)c4c(N)c3[C@@H](C1)C2	100092892	DWHARBCKHSTAMC-RYUDHWBXSA-N	268.360	4.023	0	1	CIAF	
OC1=C2C(=Nc3ccnn3[C@H]2c2cccc(Cl)c2)CCC1	100914026	FMPJMMUIUAJUCG-INIZCTEOSA-N	299.761	4.208	0	1	CIAF	
COc1cccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586884430	PTWWNRHNAAUGIA-PAKFGRKTSA-N	282.387	4.039	0	1	CIAF	
O=C(c1ccccc1)[C@H]1CCc2c1nc1cccc3c1c2CC3	587213671	MCDMBCHNFCKNPE-KRWDZBQOSA-N	299.373	4.246	0	1	CIAF	
Cc1cccc([C@H]2Cc3nc4cccc5c4c(c32)CC5)c1	587214617	CHFDPAQYGCCPBU-MRXNPFEDSA-N	271.363	4.330	0	1	CIAF	
Cc1ccc(C)c(Cc2nc3ccc(F)c(C)c3[nH]2)c1	587959696	SLUQIEFNVIJZFD-UHFFFAOYSA-N	268.335	4.218	0	1	CIAF	
Fc1ccc(-c2cncnc2-c2cccs2)c(F)c1	653909239	IIKHZJBWOQHMNL-UHFFFAOYSA-N	274.295	4.150	0	1	CIAF	
CC(C)c1ccc(C[C@@]2(C)NCCc3ccc(O)cc32)cc1	963353752	SHFRLRXWZXNUCK-HXUWFJFHSA-N	295.426	4.119	0	1	CIAF	
CN1CCS[C@H](c2ccc(-c3ccccc3)cc2)C1	1857593111	UNYUJIOACSSQOQ-KRWDZBQOSA-N	269.413	4.073	0	1	CIAF	
CCCCC[C@H](O)c1cccc(OCc2ccncc2)c1	25985251	YZENBSRKNSNQOW-SFHVURJKSA-N	285.387	4.274	0	1	CIAF	
CCCC(=O)Nc1c2c(nc3cccc(C)c13)CCCC2	29254901	SPEDGHMDFQSZRN-UHFFFAOYSA-N	282.387	4.161	0	1	CIAF	
CC(=O)n1c2c(c3cc(O)ccc31)CSc1ccccc1-2	34801469	NRIWHWOWZHTVRA-UHFFFAOYSA-N	295.363	4.280	0	1	CIAF	
c1ccc2c(c1)[nH]c1ccnc(NC3CCCCC3)c12	40974121	KQCOOFQMYJSORJ-UHFFFAOYSA-N	265.360	4.461	0	1	CIAF	
Cc1cc(Cl)cc(-c2cc3cc(C(=N)N)ccc3[nH]2)c1	42922025	BGMVUCABLHEDJF-UHFFFAOYSA-N	283.762	4.081	0	1	CIAF	
FC(F)(F)c1ccc(/N=c2\ssnc2Cl)cc1	66166043	ALOLHTGYDMAKED-ZSOIEALJSA-N	296.726	4.109	0	1	CIAF	
O=Cc1cc(-c2csc3ccccc23)cc(F)c1O	169699640	AZKUQPBVKUNNPI-UHFFFAOYSA-N	272.300	4.226	0	1	CIAF	
Cc1nc(-c2c[nH]cc2-c2nc3ccc(F)cc3[nH]2)cs1	587021002	HBYQAFNTPLIMFS-UHFFFAOYSA-N	298.346	4.129	0	1	CIAF	
Fc1ccc2nc(/C=C\c3ccsc3)[nH]c2c1F	587026638	WEQJGVYDDGOQGL-RJRFIUFISA-N	262.284	4.073	0	1	CIAF	
Cc1cc(Cl)cc2nc(-c3cc(F)cc(F)c3O)[nH]c12	587134094	LNMHZMLJZONVIW-UHFFFAOYSA-N	294.688	4.176	0	1	CIAF	
C[C@H](Oc1ccc(F)cc1)c1nc2cc(F)cc(F)c2[nH]1	587168645	KDVZFLCAQSNDDO-QMMMGPOBSA-N	292.260	4.120	0	1	CIAF	
CC[C@@H]1CC[C@@H](C)C[C@]12CC(=O)c1cc(C)cc(N)c1O2	587406119	PDPHWUHPNVREMI-BVRBVLIYSA-N	287.403	4.127	0	1	CIAF	
O=C1NCc2ccccc2N1c1c(Cl)cccc1Cl	12365463	YHOHXMVUVUZHCI-UHFFFAOYSA-N	293.153	4.355	0	1	CIAF	
CCN(CC)[C@H]1Cc2ccccc2[C@H](c2ccccc2)C1	26572485	IOXVCFJGOULDSR-ICSRJNTNSA-N	279.427	4.475	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2cc(Cl)c(O)cc2C1	29390326	FOVPYFQNXKBPHP-CQSZACIVSA-N	281.827	4.025	0	1	CIAF	
CN1CCc2ccc3sc4ccccc4c3c2C1	36216424	NGGKAJWPYMAGAX-UHFFFAOYSA-N	253.370	4.042	0	1	CIAF	
CC(C)CCc1cc(NCC(C)C)nc(OCC(C)C)n1	40952492	NVVYPTVERJXDIN-UHFFFAOYSA-N	293.455	4.168	0	1	CIAF	
Oc1ccc(CCCC2=NO[C@@H](c3ccccc3)C2)cc1	49088476	AMROWNOGVYVMCC-GOSISDBHSA-N	281.355	4.233	0	1	CIAF	
CC(C)(C)c1ccc(CNC(=S)c2ccccc2O)cc1	58493836	JAHREESJWDIRKQ-UHFFFAOYSA-N	299.439	4.155	0	1	CIAF	
CC1(C)C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(F)cc1	169324158	DCNOQGYKKZAOHZ-HNNXBMFYSA-N	287.309	4.079	0	1	CIAF	
CC(C(=O)CCc1ccccc1)C(=O)CCc1ccccc1	205336539	AFMVFERROVZQCG-UHFFFAOYSA-N	294.394	4.026	0	1	CIAF	
CC[C@@]12C[C@H]3C[C@H](c4ccc(O)cc41)[C@@H](C2)N3CC1CCC1	299849809	ZLMBWKXWXRNFNG-JRJVTICQSA-N	297.442	4.174	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1	586886803	DBTFSIZOCJAXBY-RNCFNFMXSA-N	268.282	4.485	0	1	CIAF	
Clc1ncc(-c2nc3ccc4c(c3[nH]2)CCCC4)s1	587022966	GRXROCPSTNYVPY-UHFFFAOYSA-N	289.791	4.219	0	1	CIAF	
Fc1cc(Cl)cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c12	587092817	HIIOICXJWSKORX-WDSKDSINSA-N	278.636	4.021	0	1	CIAF	
Cc1cccc2nc(Cc3ccccc3C(F)(F)F)[nH]c12	587108779	VLCUDDMUOOEGRA-UHFFFAOYSA-N	290.288	4.481	0	1	CIAF	
CSC1([C@@H]2NCCc3c(Cl)cc(Cl)cc32)CC1	963117053	CEUSRJJNAZYFDP-GFCCVEGCSA-N	288.243	4.076	0	1	CIAF	
Oc1nc2ccccc2c2[nH]cc(-c3ccccc3)c12	1911575441	ITIAJKOECXPHNC-UHFFFAOYSA-N	260.296	4.089	0	1	CIAF	
CC(C)C(=O)Nc1ccc2nc(-c3cccc(F)c3)oc2c1	5127621	UBOPPSKFTODVFB-UHFFFAOYSA-N	298.317	4.228	0	1	CIAF	
Oc1cccc([C@@]23CCCC[C@H]2CN(CC2CCC2)CC3)c1	27634768	CZZXRUGKUIVBTK-ICSRJNTNSA-N	299.458	4.326	0	1	CIAF	
Cc1ccc(C2(CC(=O)O)C3CC4CC(C3)CC2C4)cc1	73344640	JZFGILXNPQHSTO-UHFFFAOYSA-N	284.399	4.164	0	1	CIAF	
CC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@@H]1N2C	100720381	JTJFHBTZULUOQN-JONQDZQNSA-N	263.812	4.316	0	1	CIAF	
CC/C=C/CCCCCCC[C@@H]1OC(=O)N[C@H]1C	103626159	MZXUHQJXBCWWKO-CTXXGXLOSA-N	253.386	4.180	0	1	CIAF	
CC(C)COc1ccccc1[C@@H]1CC(=O)c2ccccc2O1	299871040	XQNVLJCZHBIVFA-IBGZPJMESA-N	296.366	4.428	0	1	CIAF	
Cc1cc2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c(C)n1	586888952	KIOBBIUAVQUDAO-UYAYXHRUSA-N	281.403	4.043	0	1	CIAF	
Fc1cc(Cl)cc2nc(-c3ccoc3C3CC3)[nH]c12	586902429	ZMIRNTSNBIJXCA-UHFFFAOYSA-N	276.698	4.493	0	1	CIAF	
CN(C)c1ccc(C(=O)c2coc3ccc(Cl)cc23)cc1	587277774	BCABIMVHLTXWSS-UHFFFAOYSA-N	299.757	4.383	0	1	CIAF	
O=C(O)c1cccc2c(-c3ccccc3)c(C(F)F)[nH]c12	587638259	VLEUYYAURAMEMY-UHFFFAOYSA-N	287.265	4.471	0	1	CIAF	
c1ccc(COc2ccc3nc(CC4CC4)[nH]c3c2)cc1	587959377	MMAPVVHXSWRNNZ-UHFFFAOYSA-N	278.355	4.094	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@H]2c1cc(F)cc(Cl)c1	963009363	LOHYOJONFRHBOX-AWEZNQCLSA-N	295.810	4.393	0	1	CIAF	
OCCCCC[C@H](O)c1ccc(-c2ccccc2F)cc1	64373451	IEWWBKXMLVLPPZ-SFHVURJKSA-N	288.362	4.079	0	1	CIAF	
COc1ccc(NCc2coc(-c3cccc(C)c3)n2)cc1	72184318	MPOIMTXFVLEFSJ-UHFFFAOYSA-N	294.354	4.271	0	1	CIAF	
C1=C(c2cnccc2-c2ccccc2)[C@H]2CC[C@H](CC1)N2	100034510	XEJZOIZREAEWFT-HNAYVOBHSA-N	276.383	4.046	0	1	CIAF	
CC(C)(C)c1ccc(-c2cc(N)n(C(C)(C)C)n2)cc1	101275298	XORSTHZQWZKFIR-UHFFFAOYSA-N	271.408	4.185	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc3nc(C)ccc3c2[nH]1	586888338	IQSMQRKEWGYKBX-PXAZEXFGSA-N	265.360	4.323	0	1	CIAF	
Cc1cc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2cc1F	586891634	URFJKJPLRRZVJW-KUHUBIRLSA-N	292.357	4.382	0	1	CIAF	
CCc1oc2ccccc2c1-c1nc2ccc(C)nc2[nH]1	586904351	SONURXXRHGOSPW-UHFFFAOYSA-N	277.327	4.242	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3cncc(Cl)c3[nH]2)c1	587161449	OFKPFGVWRDLIEE-GHMZBOCLSA-N	287.725	4.022	0	1	CIAF	
CC/C=C\C[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587526130	RBGRBRYMGWZCII-VQTKUKTRSA-N	270.372	4.256	0	1	CIAF	
FC(F)(F)c1cccc(-c2cncnc2-c2ccco2)c1	653914390	SJLRZCDKBIXVNS-UHFFFAOYSA-N	290.244	4.422	0	1	CIAF	
C[C@]1(c2ccoc2)NCCc2cccc(-c3ccccc3)c21	962676541	ZOAMXGVRXWXMAZ-HXUWFJFHSA-N	289.378	4.356	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2ccc3[nH]ccc3c2C1	3798326	GKDJCOLVXBCNNK-OAHLLOKOSA-N	270.420	4.147	0	1	CIAF	
Cc1cc(O)ccc1-c1ccc2cc(O)ccc2c1	13645062	YIKDKHNOMWERET-UHFFFAOYSA-N	250.297	4.226	0	1	CIAF	in-vivo
CC(C)c1ccc2c(n1)Oc1ccc([C@@H](C)C(=O)O)cc1C2	28020986	MMIRZQQWYBXRRP-LLVKDONJSA-N	297.354	4.090	0	1	CIAF	
Cc1cccc(Nc2nc(Cc3cccnc3)cs2)c1	45289102	ISZRNIDKJYMYGJ-UHFFFAOYSA-N	281.384	4.181	0	1	CIAF	
Cc1cccc(C)c1-c1cccc(-c2cncn2C)c1	45355535	MTMKKMPRMBGKCH-UHFFFAOYSA-N	262.356	4.371	0	1	CIAF	
Clc1ccc([C@H](c2cccnc2)N2CCCCC2)cc1	72102700	JOLUAMCIRBKGCH-QGZVFWFLSA-N	286.806	4.310	0	1	CIAF	
Cc1nn(-c2ccccc2)cc1-c1ccnc2ccccc12	84635524	VOGKDWAYBUFNED-UHFFFAOYSA-N	285.350	4.396	0	1	CIAF	
CSc1ccc(N(C)c2nc(C)nc3c2C[C@H](C)C3)cc1	96934241	SKBDOPVMGIUFFJ-NSHDSACASA-N	299.443	4.010	0	1	CIAF	
CCC(=O)[C@H]1[C@@H](c2ccc3ccccc3c2)C[C@H]2CC[C@H]1N2	100771855	OLNNUDMXMOFMLE-MLYOOKFZSA-N	293.410	4.043	0	1	CIAF	
c1ccc(Cn2ccc3c4ccccc4nc-3c2)cc1	377819942	OPWBFHCBVZCDAC-UHFFFAOYSA-N	258.324	4.189	0	1	CIAF	
Cc1c(F)ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586885519	VNCSINDAASWTJJ-JWXAPSBJSA-N	284.378	4.478	0	1	CIAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3cccc(C)c3[nH]2)cc1	586886653	FZQJBKRYFLIFOD-DYVFJYSZSA-N	280.371	4.017	0	1	CIAF	
C[C@H]1CCO[C@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)C1	586917177	NIPPPWLQYWYEOI-CPCISQLKSA-N	285.174	4.357	0	1	CIAF	
CNc1cc(Cl)ccc1-c1nc2cc(F)cc(F)c2[nH]1	587067243	PNDGYROEDFXJJC-UHFFFAOYSA-N	293.704	4.203	0	1	CIAF	
Fc1ccc2c(-c3nc4cc(F)c(F)cc4[nH]3)coc2c1	587173856	BORBOPXMWSHVJR-UHFFFAOYSA-N	288.228	4.393	0	1	CIAF	
Nc1c(-c2cc3c4c(cccc4n2)CC3)oc2ccccc12	587211089	LELNGMROOAZARV-UHFFFAOYSA-N	286.334	4.329	0	1	CIAF	
COc1ccc(Cc2c(C)nc3cccc4c3c2CC4)cc1	587212960	CYQDMWRRYVLCFG-UHFFFAOYSA-N	289.378	4.241	0	1	CIAF	
CCSc1ncccc1C(=O)c1coc2ccccc12	587281173	ZUPCKWNOVGTGHH-UHFFFAOYSA-N	283.352	4.171	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(F)c(C)c1C)O2	587381314	GWUHNJLZSGJBRD-KRWDZBQOSA-N	299.345	4.040	0	1	CIAF	
CCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587523481	JESNDFUCGNOJBD-ZDUSSCGKSA-N	258.361	4.089	0	1	CIAF	
Cc1ccc(-c2csc([C@@H](C)Cn3cccn3)n2)cc1C	587921336	WFYTYKAYMWJCIR-AWEZNQCLSA-N	297.427	4.427	0	1	CIAF	
C(=Cc1ccccc1)COCC=Cc1ccccc1	2356331873	SXZQETPZXHHVOY-UHFFFAOYSA-N	250.341	4.430	0	1	CIAF	
C[C@@H]1C[C@H](CCCCCCN(C)C)N2CCCC[C@@H]2C1	2356394774	GHSDXPBCILTRFC-FGTMMUONSA-N	280.500	4.152	0	1	CIAF	
CCCCC=CCc1[nH]c2ccccc2c(=O)c1C	2356595493	IUTFNOOGPQDULV-UHFFFAOYSA-N	255.361	4.125	0	1	CIAF	
COc1ccc2nc(-c3ccc(F)cc3)sc2c1	13831162	FFMONRZWRJLZNE-UHFFFAOYSA-N	259.305	4.111	0	3	CIAF	
CCOC(=O)c1cccc([C@@H](CC)c2ccccc2)c1	209758144	XSSLSUCREACLOB-KRWDZBQOSA-N	268.356	4.405	0	3	CIAF	
O=C(N1c2ccccc2Oc2ccccc21)C(F)(F)F	8412	VXQXLIQHPNDAOI-UHFFFAOYSA-N	279.217	4.019	0	1	CIAF	
Clc1ccc(-c2cnc(NCc3ccccc3)[nH]2)cc1	72108014	LUXBKMASZDZWSM-UHFFFAOYSA-N	283.762	4.342	0	1	CIAF	
Cc1ccccc1-c1nc(CN2C[C@@H](C)C[C@@H](C)C2)co1	72182355	SYVXUHWAORZMSI-OKILXGFUSA-N	284.403	4.128	0	1	CIAF	
Oc1ccc2cc1-c1cc(ccc1O)CC/C=C\C=C\C2	211528043	NJINJTPENFSTIJ-HSFFGMMNSA-N	278.351	4.366	0	1	CIAF	
CC(=O)O[C@@H]1C(C(C)C)=C2CC[C@@H](C)[C@@H]2CC1(C)C	238748134	CUSVAEBRYUBFQZ-DIOULYMOSA-N	264.409	4.347	0	1	CIAF	
Fc1cccc2nc(CCc3ccccc3Cl)[nH]c12	587059957	WBWOBXZASTYDSC-UHFFFAOYSA-N	274.726	4.141	0	1	CIAF	
Nc1cc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)ccc1F	587139482	LKBDQUOSHJUFPY-UHFFFAOYSA-N	296.132	4.258	0	1	CIAF	
CC(=O)[C@H](c1ccccc1)c1cc2c3c(cccc3n1)CC2	587212781	DIBNSMUYAMNRLO-LJQANCHMSA-N	287.362	4.054	0	1	CIAF	
CC[C@H](C)[C@H]1CCc2nc3cccc4c3c(c21)CC4	587214858	DZQFTNHQNCSWFQ-WCQYABFASA-N	251.373	4.409	0	1	CIAF	
CC(=O)c1c(-c2ccccc2F)[nH]c2cc(F)ccc12	587634748	PSOUTEWWVOBYNN-UHFFFAOYSA-N	271.266	4.316	0	1	CIAF	
Fc1ccc2c(c1)-c1cc(n(-c3nc4ccccc4o3)n1)O2	587875433	NZAGLHJTDOHMLB-UHFFFAOYSA-N	293.257	3.925	0	1	CIAF	
COc1cccc(Cn2c(=S)oc3ccc(C)cc32)c1	1772597025	ZCADFRQROCHTOL-UHFFFAOYSA-N	285.368	4.329	0	1	CIAF	
CN1C(=O)c2cccc3c(NCc4ccccc4)ccc1c23	1857590012	BPAOUGOHIUSCMJ-UHFFFAOYSA-N	288.350	4.042	0	1	CIAF	
CCCCOc1ccc2c(c1)[nH]c1c(C)nccc12	13587092	IRRRURIKTAZBHH-UHFFFAOYSA-N	254.333	4.203	0	1	CIAF	
CC(=O)CC/C=C(\C)CC/C=C1/C[C@H](C=C(C)C)OC1=O	38879913	FWVXVXHMEPTOAS-AVCXMOTFSA-N	290.403	4.290	0	1	CIAF	
Cc1ccc(Nc2nccc(-c3ccccc3)n2)cc1F	40380201	CICXLBQOTJHMOF-UHFFFAOYSA-N	279.318	4.335	0	1	CIAF	
CCC[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1	45286501	HSQPVXYXQYREJB-OAHLLOKOSA-N	256.345	4.224	0	1	CIAF	
COc1ccc(-c2cc(O)cc(-c3ccccc3)c2O)cc1	71319300	MEXMXUGSZIRNGZ-UHFFFAOYSA-N	292.334	4.440	0	1	CIAF	
Oc1ccc(O)c([C@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)c1	261162307	RBURFIVZIQBDSJ-RFUYNDQBSA-N	280.367	4.204	0	1	CIAF	
COc1ccc2c(c1)CCCN2c1cccc2cccnc12	473102971	MPXPZPSXOWLUJE-UHFFFAOYSA-N	290.366	4.328	0	1	CIAF	
COc1cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1C	586884258	PEELAANLNKYYQG-PJHJGJPPSA-N	296.414	4.348	0	1	CIAF	
Cc1c(F)cc(-c2nc3cc(F)cc(F)c3[nH]2)cc1F	587132379	DERMJVWAJICVOO-UHFFFAOYSA-N	280.224	4.095	0	1	CIAF	
Cc1c(F)ccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c12	587174379	IQOIXAGVTINADJ-UHFFFAOYSA-N	297.308	4.222	0	1	CIAF	
C[C@@H](c1ccc(N(C)C)cc1)c1nc2cccc(Cl)c2[nH]1	587196300	SGBUJCUWLFALSX-NSHDSACASA-N	299.805	4.434	0	1	CIAF	
Cc1ccccc1-c1cnc2cnc(-c3cccs3)cn12	653677673	RBLHYRRAEQLILI-UHFFFAOYSA-N	291.379	4.433	0	1	CIAF	
COc1ccc(-c2cncn2C2CCCCC2)c(OC)c1	1911571998	LKFYOSOBDJYKLZ-UHFFFAOYSA-N	286.375	4.073	0	1	CIAF	
CCCCC[C@H](O)C=CCCCCCCCC(=O)O	2356747633	JXWASSOXIPAXFH-HNNXBMFYSA-N	270.413	4.299	0	1	CIAF	
Cc1ccc([C@@H](O)c2nc(-c3ccccc3Cl)c[nH]2)cc1	61902675	FAQDKJBNXMNCPJ-MRXNPFEDSA-N	298.773	4.120	0	3	CIAF	
CC(C)(C)Sc1nc2ccccc2[nH]c1=S	171739	BSMYBLLFXXZNIO-UHFFFAOYSA-N	250.392	4.183	0	1	CIAF	
CCC[C@@H](C(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1	13682104	OIZUHURZTLEFGZ-AWEZNQCLSA-N	299.336	4.153	0	1	CIAF	
Cc1cccc(Nc2nc(-c3ccncc3)c(C=O)s2)c1	45288776	FWXCZMPCRYUOKD-UHFFFAOYSA-N	295.367	4.070	0	1	CIAF	
CCCC(CCC)NCc1coc(-c2ccc(O)cc2)n1	72183073	LOPDAFJQPOLKBG-UHFFFAOYSA-N	288.391	4.106	0	1	CIAF	
Cc1cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1F	586884118	NYCIXMXICFSNNN-PAKFGRKTSA-N	284.378	4.478	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3c(C)oc4c3C(=O)CCC4)nc2c1	586903635	MDXUVNRLRIZNLJ-UHFFFAOYSA-N	298.317	4.098	0	1	CIAF	
Cc1ccc(/C=C\c2nc3cc(F)c(F)cc3[nH]2)cc1F	587146433	LUZPWSHCFZDCRA-PLNGDYQASA-N	288.272	4.459	0	1	CIAF	
CCc1ccc2nc(COc3cccc(C)c3C)[nH]c2c1	587563270	BCHQAUHOICEMHT-UHFFFAOYSA-N	280.371	4.321	0	1	CIAF	
N=C1Cc2ccccc2N1Cc1ccc(C2CC2)cc1	1857605480	WSAGZNWHILUPOQ-UHFFFAOYSA-N	262.356	4.104	0	1	CIAF	
COc1ccc(/C=C(\Cl)c2ccc(OC)cc2)cc1	1634764	HRVZOTLFVKDILN-WJDWOHSUSA-N	274.747	4.441	0	1	CIAF	
CC(C)=CCN1CCC[C@@H](C(=O)c2ccc(Cl)cc2)C1	11814308	UXGDSAMVUKOXHN-OAHLLOKOSA-N	291.822	4.201	0	1	CIAF	
CC(C)CCOc1cc2c(cn1)[nH]c1ccccc12	13728529	LGSILYYIMNHYCP-UHFFFAOYSA-N	254.333	4.141	0	1	CIAF	in-vivo
C[C@@]1(c2cccc(C(F)(F)F)c2)CCCC=C1C(=O)O	142563735	DGZNLHWKVIMVNS-AWEZNQCLSA-N	284.277	4.158	0	1	CIAF	
CC(=O)c1ccc2cc3c(cc2c1)C=CC(C)(C)O3	238762729	SMFMVKYWEMVTGP-UHFFFAOYSA-N	252.313	4.227	0	1	CIAF	
Fc1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1	587017918	RBDRJLBFSUKVFW-UHFFFAOYSA-N	299.330	4.009	0	1	CIAF	
Cc1ccc2[nH]c(-c3ccc(-c4nccs4)s3)nc2n1	587023098	DQFXDRKOTCAENI-UHFFFAOYSA-N	298.396	4.118	0	1	CIAF	
CC(C)[C@@H](c1nc2cc(Cl)c(Cl)cc2[nH]1)N(C)C	587198723	LILHCUUSDUOZIF-LBPRGKRZSA-N	286.206	4.128	0	1	CIAF	
Cc1cc2[nH]c(C(=O)CCc3ccccc3)nc2cc1Cl	587952953	CBXZWKMKZBFIBT-UHFFFAOYSA-N	298.773	4.340	0	1	CIAF	
C[C]1C=CN(CC(=O)c2ccc(Cl)c(Cl)c2)C=C1	2356829049	DVGIUPPRNPAXSA-UHFFFAOYSA-N	281.162	4.113	0	1	CIAF	
O=C(O)c1ccc(NC/C=C/c2ccc(Cl)cc2)cc1	28771400	WZRWWWVTOLMUAR-OWOJBTEDSA-N	287.746	4.164	0	1	CIAF	
CCN(CC)C[C@H]1C[C@@H]1c1ccc2ccccc2c1	28960476	JNUMOXFTJCHEQP-QZTJIDSGSA-N	253.389	4.285	0	1	CIAF	
C[C@H]1N=CN(Nc2cccc(Cl)c2)[C@H]1c1ccccc1	29329974	YVAWUAIHHVDTNM-MLGOLLRUSA-N	285.778	4.141	0	1	CIAF	
CCCCC[C@@H](C)NCc1cc(-c2ccccc2)nn1C	72180092	NVCYJFFIVYRLPW-OAHLLOKOSA-N	285.435	4.146	0	1	CIAF	
CC(C)CCOCC[C@@H]1CC=C[C@@H]1OCCC(C)C	103213376	PPLNWBHDMUPHHF-IRXDYDNUSA-N	268.441	4.447	0	1	CIAF	
c1ccc2sc(-n3cnc4ccccc43)cc2c1	169349763	NUVBNZPAKXQCHW-UHFFFAOYSA-N	250.326	4.240	0	1	CIAF	
CCCOc1cccc(C(=O)c2coc3ccccc23)c1	404308047	TWZPDPVEGJOHPJ-UHFFFAOYSA-N	280.323	4.453	0	1	CIAF	
Cc1c(F)ccc2nc(CNc3ccccc3Cl)[nH]c12	587062043	NUNGFEHIKLYHHE-UHFFFAOYSA-N	289.741	4.276	0	1	CIAF	
Cc1cnc2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc2c1	587109315	HMXJYFYYHVWDSV-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
C[C@@H]1Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587206540	FCYVNYCZPKNDQV-SNVBAGLBSA-N	271.319	4.106	0	1	CIAF	
O=C1CC(C2CC2)(C2CC2)Oc2c1ccc1c2CCCC1	587528243	ZRTOIIIOSZACIG-UHFFFAOYSA-N	282.383	4.089	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c([C@@H](F)C(=O)OC)c(C)c2c1	587643083	REPAISFWUGBNLB-YMTOWFKASA-N	277.339	4.173	0	1	CIAF	
CCCC[C@@H](O)CCC=CC=Cc1cccc(O)c1C=O	2356323824	FCHLSECGCHCCEV-MRXNPFEDSA-N	288.387	4.105	0	1	CIAF	
CN1CC=C(c2ccccc2Cc2ccc(F)cc2)CC1	39244728	CRTPLJDJPGGJCR-UHFFFAOYSA-N	281.374	4.135	0	1	CIAF	
c1ccc(CCCC2=NO[C@@H](Cc3ccccc3)C2)cc1	40413550	XLZNWZZGMUMPFW-IBGZPJMESA-N	279.383	4.397	0	1	CIAF	
CCc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	144691288	FLRAORCJMNUUIL-OAHLLOKOSA-N	278.273	4.028	0	1	CIAF	
CC1=NC[C@@H](C23C[C@H]4C[C@@H](CC(C5CCCC5)(C4)C2)C3)N1	169328279	JSHHHJTXZSWSOA-SZYPTQBKSA-N	286.463	4.153	0	1	CIAF	
CNc1c(F)cccc1-c1nc2ccc(Cl)c(C)c2[nH]1	587135631	KNVHFZAVUWURQY-UHFFFAOYSA-N	289.741	4.373	0	1	CIAF	
c1cncc([C@@H]2CCCc3nc4cccc5c4c(c32)CC5)c1	587213590	XYVXIVLNNNLZCX-HNNXBMFYSA-N	286.378	4.197	0	1	CIAF	
O=C(O)c1[nH]c2cc(F)ccc2c1-c1ccc(Cl)cc1	587633200	UQJSCXZJADFWLU-UHFFFAOYSA-N	289.693	4.326	0	1	CIAF	
CCC[C@H](c1nc2cncc(Cl)c2[nH]1)C(C)C	587955011	IIXTZAXLFUVDDM-VIFPVBQESA-N	251.761	4.151	0	1	CIAF	
Fc1cccc(CN2[CH]C=CC(Cc3ccccc3)=C2)c1	2356874764	FSYKPSGYFBNAQY-UHFFFAOYSA-N	278.350	4.486	0	1	CIAF	
CC(C)(C)[C@@H](C(=O)Oc1ccccc1)c1ccccc1	36387608	WOEYBMVWJMYPOM-MRXNPFEDSA-N	268.356	4.422	0	3	CIAF	
CCCc1nc2ccc(C)cn2c1Cc1ccccc1	73276873	CCELOXDEEWCPNW-UHFFFAOYSA-N	264.372	4.186	0	3	CIAF	
COc1ccc2c(c1)[C@H](CCCN1CCCCC1)CCC2	13759834	VPFKRKYVDOVZFI-INIZCTEOSA-N	287.447	4.381	0	1	CIAF	
CCCN1Cc2ccccc2[C@@]12CCCc1ccccc12	27658039	KYNNDIHONYPBAM-FQEVSTJZSA-N	277.411	4.492	0	1	CIAF	
c1ccc(CN[C@]23CCC[C@H]2Cc2ccccc23)cc1	27734666	ATFGXWDZCYNAFZ-PKOBYXMFSA-N	263.384	4.028	0	1	CIAF	
C[C@@H](CC(C)(C)C)Oc1cccc2ccc(N)nc12	28386192	ZDVPLVAZUCNXKZ-NSHDSACASA-N	258.365	4.021	0	1	CIAF	in-vivo
CNc1ccc2cccc(O[C@H](C)CC(C)(C)C)c2n1	28386237	PXTDASDBFFAWDT-GFCCVEGCSA-N	272.392	4.480	0	1	CIAF	
Clc1cccc([C@H]2ON=C(c3ccccc3Cl)O2)c1	40421704	HIOWDZZIBUXEHQ-CQSZACIVSA-N	294.137	4.401	0	1	CIAF	
Cc1ccc(-c2nc(C(=O)OCc3ccccc3)co2)cc1	49111706	HJHCTZXICKVCBR-UHFFFAOYSA-N	293.322	4.007	0	1	CIAF	
CC1=C(c2ccccc2)CCN(C)[C@H]1Cc1ccccc1	169320232	NBZCISQNOXDIGK-FQEVSTJZSA-N	277.411	4.407	0	1	CIAF	
O=c1cc(-c2ccccc2)oc2c1ccc1ccoc12	238760837	AANMPOXVZJIKER-UHFFFAOYSA-N	262.264	4.206	0	1	CIAF	
Cc1ccc2nc(-c3c[nH]cc3-c3scnc3C)[nH]c2c1	587028779	WUJBXCLZZXOYCG-UHFFFAOYSA-N	294.383	4.298	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H]1C[C@@H]1CC3	587208743	YVLWQMXXCXYJPJ-ZBEGNZNMSA-N	297.357	4.496	0	1	CIAF	
O=Cc1ccc(/C=C/c2cc3c4c(cccc4n2)CC3)cc1	587214009	NABSBFDRKSDGHD-DHZHZOJOSA-N	285.346	4.316	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](C)(CCC1CC1)CC2=O	587478135	BGBYUEKIXIAMBC-GOSISDBHSA-N	288.387	4.259	0	1	CIAF	
CC1(C)C=C[C@]2(C1)c1c(F)cccc1C[C@@H]1CCCN12	963113547	UQAATAXQMBHVGG-KSSFIOAISA-N	271.379	4.028	0	1	CIAF	
CC(=O)CCC=C(C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C	2356549501	DDVNUHLHDWACFY-SJORKVTESA-N	278.436	4.435	0	1	CIAF	
CC[C@H](C)C=C(C)C(=O)Oc1c(C)cc(C)c(O)c1C	2356641370	NMNQXZIFJKIZPG-JTQLQIEISA-N	276.376	4.215	0	1	CIAF	
CCC1=C[C@H](C[C@H](C)C[C@@H](C)CC)OC1=CC(=O)OC	2356702982	GFRBKSGVXXSCBF-GUTXKFCHSA-N	280.408	4.241	0	1	CIAF	
CN(C)C[C@H]1C2CCC(CC2)[C@H]1c1cccc(Cl)c1	2000519	XAYGSYISSLIYTN-SMELUJQZSA-N	277.839	4.421	0	1	CIAF	
Cc1cc(Cc2ccccc2)ccc1OCCN1CCCC1	13805479	ADTSNUGPRRSFRY-UHFFFAOYSA-N	295.426	4.060	0	1	CIAF	
CCC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C(C)C)cc1)N2	34045194	CANHDSFHJWZGEY-VXNCWWDNSA-N	285.431	4.013	0	1	CIAF	
c1ccc([C@@H]2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1	45390349	NGSGFCQHFWSVGJ-KRWDZBQOSA-N	298.349	4.140	0	1	CIAF	
CCCc1sc(-c2ccn[nH]2)c2c1C(=O)CC(C)(C)C2	202102100	XHBRLMGMGGCLEI-UHFFFAOYSA-N	288.416	4.246	0	1	CIAF	
CC(C)(C)c1ccc2[nH]c(-c3ccc(CO)cc3)nc2c1	586895668	SHOAQHNOZTUJIR-UHFFFAOYSA-N	280.371	4.020	0	1	CIAF	
O=C1c2ccccc2-c2cc(C3CC3)nc3ccc(O)c1c23	586992235	UJCMISSVBHAPQT-UHFFFAOYSA-N	287.318	4.029	0	1	CIAF	
Cc1ccc(NC(=O)c2c(C)[nH]c3cccc(F)c23)cc1C	587634646	AHKJHPZBQVADST-UHFFFAOYSA-N	296.345	4.485	0	1	CIAF	
Cc1ccc(OCc2ccccn2)c(-c2ccccc2)n1	1857656784	RRXFOMLDAZJMHW-UHFFFAOYSA-N	276.339	4.031	0	1	CIAF	
CC(=O)OCC(C)=CCC[C@@]1(C)[C@@H]2C[C@@H]1CC=C2C	2356725258	BDYQEBZJCFGMCH-GVDBMIGSSA-N	262.393	4.268	0	1	CIAF	
COc1c2occc2cc2c(=O)cc(-c3ccccc3)oc12	14589751	GXSJXEFHFQTQND-UHFFFAOYSA-N	292.290	4.215	0	1	CIAF	
c1ccc2c(c1)CCN(Cc1ccc3ccccc3c1)C2	38642473	JDIHSDYOQSSTDW-UHFFFAOYSA-N	273.379	4.398	0	1	CIAF	
CCc1cccc2c(O)c(-c3occ(C)c3CO)ccc12	40874660	SYIACIFJGSWNEW-UHFFFAOYSA-N	282.339	4.169	0	1	CIAF	
Fc1ccccc1Oc1cccc(F)c1C1CCNCC1	45367370	ZSIHFDAUAFSTIM-UHFFFAOYSA-N	289.325	4.224	0	1	CIAF	in-vivo
CC1(C)C=Cc2c(ccc3oc4cc(O)ccc4c23)O1	66058805	YODYGUUTOKKWRJ-UHFFFAOYSA-N	266.296	4.476	0	1	CIAF	
COc1ccc(NCc2coc(-c3ccc(C)cc3)n2)cc1	72182750	INNOOLLLPQHSJG-UHFFFAOYSA-N	294.354	4.271	0	1	CIAF	
CC[C@@H](C)Nc1cc(-c2ccccc2C(F)(F)F)ncn1	82161339	DLCXPPFIRSWSRX-SNVBAGLBSA-N	295.308	4.373	0	1	CIAF	
O=C(Nc1ccc2ccccc2c1)[C@H]1C[C@@H]2CC[C@@H]1C2	102913192	KPTCFZBEMVTSKM-VMGRFDJRSA-N	265.356	4.215	0	1	CIAF	
O=C(O)c1[nH]c(-c2cccs2)cc1-c1ccc(F)cc1	116537350	NGOHZGHIINCZLA-UHFFFAOYSA-N	287.315	4.248	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3cc(Cl)cnc3[nH]2)c1	587161386	NFNFNVPDABNMNA-VXGBXAGGSA-N	287.725	4.022	0	1	CIAF	
Cc1ccc2c(c1)-c1nc3cccc4c3c(c1CC2)CC4	587214635	CLIYZHJHYPDRJN-UHFFFAOYSA-N	271.363	4.407	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc(C(C)C)c1)O2	587404662	GPWPZMKPYMMVQP-SFHVURJKSA-N	295.382	4.407	0	1	CIAF	
Cc1cc(Cl)cc2c(NC=O)c(-c3ccccc3)[nH]c12	587626911	JZXQDSSTALRWQS-UHFFFAOYSA-N	284.746	4.365	0	1	CIAF	
Cc1ccc(-c2csc(-c3ccnc(O)c3)n2)cc1C	587920126	FTMFPECUTJNTEZ-UHFFFAOYSA-N	282.368	4.195	0	1	CIAF	
CSc1ccc([C@H]2NCCc3cc(C)c(F)cc32)s1	962142888	GYJJZXKGWWLMPK-HNNXBMFYSA-N	293.432	4.153	0	1	CIAF	
Cc1cccc(Cc2ccc(-c3csc(=N)[nH]3)cc2)c1	1857597454	MKHRVOLQGHRARB-UHFFFAOYSA-N	280.396	4.122	0	1	CIAF	
C[C@@H](N)CCCCCCCCCCC[C@H]1CCCN1	13357808	LNAVQMDAZGLAPG-SJORKVTESA-N	268.489	4.377	0	1	CIAF	
CC1(C)CCc2cc3c(C(F)(F)F)ccnc3cc2N1	27331582	LSHHHGKAQDRCEB-UHFFFAOYSA-N	280.293	4.390	0	1	CIAF	
COC(=O)N1Cc2c(ccc(C)c2C)[C@H](c2ccccc2)C1	40556585	PEXJZWKMZUIUFY-SFHVURJKSA-N	295.382	4.017	0	1	CIAF	
Oc1cccc(-c2nccc3[nH]nc(C4CCCCC4)c23)c1	74388906	NFMQYTBHQOJVBN-UHFFFAOYSA-N	293.370	4.378	0	1	CIAF	
CCCCCCc1cn(Cc2cccc(Cl)c2)nn1	84615518	WURUTMOQMGHXHG-UHFFFAOYSA-N	277.799	4.103	0	1	CIAF	
Fc1ccc2[nH]c3c(c2c1)CCCN(Cc1ccccc1)C3	90558464	QYNXTONXAWXBJH-UHFFFAOYSA-N	294.373	4.255	0	1	CIAF	
CCCCOCCOc1ccc(CC(C)C)cc1	103183636	LSMHMUILGQCONY-UHFFFAOYSA-N	250.382	4.081	0	1	CIAF	
CCC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc3ccccc3c1)N2	146964969	OLNNUDMXMOFMLE-DMUMMCEESA-N	293.410	4.043	0	1	CIAF	
CCC[C@@H]1[C@@H]2N(C)[C@@H](C[C@H]1c1ccc(F)cc1)CC2(F)F	253702008	ZYGIBURKMBXCNI-VGWMRTNUSA-N	297.364	4.437	0	1	CIAF	
Cc1ccc2ccccc2c1-c1nc2cc(F)cnc2[nH]1	586883535	JTGMKEVHPQAOPE-UHFFFAOYSA-N	277.302	4.226	0	1	CIAF	
CO[C@H](c1ccccc1)c1cc2c3c(cccc3n1)CC2	587212293	RUSWIFTXAUZZDD-LJQANCHMSA-N	275.351	4.069	0	1	CIAF	
Cc1cc2c(cc1F)[C@](C)(C[C@@H]1C[C@H]3CC[C@H]1C3)NCC2	962375571	OBEGTZSATHPHPZ-PWDMQXDWSA-N	287.422	4.321	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@]2(C1CCCC1)C1CC1	963027745	QMBALANRTYKYCU-QGZVFWFLSA-N	275.461	4.306	0	1	CIAF	
C[C@@H]1C[C@H]1[C@]1(C)NCCc2c(Cl)cc(Cl)cc21	963120563	KFNHSKWZKCCSAT-UGQGEIBHSA-N	270.203	4.010	0	1	CIAF	
Cc1cc(C)cc(CN2[C](N)SC3=C2CCCC3)c1	2356834913	OCEVTKDFLYFXDB-UHFFFAOYSA-N	273.425	4.044	0	1	CIAF	
Nc1nc(Nc2ccc(Cl)cc2)cc(-c2ccccc2)n1	26385443	NBMVJRWLSOWOPA-UHFFFAOYSA-N	296.761	4.123	0	1	CIAF	
CCC[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CCC)CCN2C	26386522	LGTRRAAIUFJICU-QXAKKESOSA-N	287.447	4.107	0	1	CIAF	
CCc1c(-c2ccccc2)c2ccc3cc(O)cc1n32	26468961	ICBNFMZZQJJWOQ-UHFFFAOYSA-N	261.324	4.465	0	1	CIAF	
Cc1ccncc1-c1nc2cc(F)c(F)cc2n1C1CC1	199444666	WWISSKGZSZWHFY-UHFFFAOYSA-N	285.297	4.020	0	1	CIAF	
C[C@@H]1C[C@H](CCCCCCN(C)C)[C@H]2CCCN(C)[C@@H]2C1	202045169	HGLGMSLCYPFSOU-FCGDIQPGSA-N	294.527	4.255	0	1	CIAF	
COc1ccc2c(c1)CCCN2c1ccnc2ccccc12	473107008	ZVOMVURTKADFFO-UHFFFAOYSA-N	290.366	4.328	0	1	CIAF	
CCCC1(c2nc3c(Cl)cnc(Cl)c3[nH]2)CCC1	586877648	IVHHQCPOWSEEKF-UHFFFAOYSA-N	284.190	4.487	0	1	CIAF	
Clc1cnc2[nH]c(-c3occ4c3CCC4)nc2c1Cl	586905556	UBKUBSPCMVALJE-UHFFFAOYSA-N	294.141	4.013	0	1	CIAF	
Oc1ccc(-c2nc3cc(Cl)cc(F)c3[nH]2)c(Cl)c1	587055173	UDRHZAYALOQOGB-UHFFFAOYSA-N	297.116	4.381	0	1	CIAF	
Cc1c(Cl)ccnc1-c1cc2c3c(cccc3n1)CC2	587209055	HEQRYGQOMANGAM-UHFFFAOYSA-N	280.758	4.357	0	1	CIAF	
C[C@@H](c1ccccc1)c1cnc2cccc3c2c1CC3	587214586	VBIAPEZOBPXMLD-ZDUSSCGKSA-N	259.352	4.485	0	1	CIAF	
C[C@]1(C(=O)c2coc3ccccc23)CC1(Cl)Cl	587281134	XPZWELARJYNHBX-GFCCVEGCSA-N	269.127	4.199	0	1	CIAF	
Cc1c(-c2cc(F)ccc2O)[nH]c2cccc(F)c12	587634563	KFOBHRRUKISMKO-UHFFFAOYSA-N	259.255	4.127	0	1	CIAF	
c1ccc(COc2cccc3nc(CC4CC4)[nH]c23)cc1	587959556	PCEWRYCYPIXZOF-UHFFFAOYSA-N	278.355	4.094	0	1	CIAF	
COc1c(-c2ccc(C)cc2)c(C)nn1-c1ccccc1	653702251	FCXAYALLDXRSDB-UHFFFAOYSA-N	278.355	4.165	0	1	CIAF	
CC1=C(c2cc3ccccc3o2)C(=O)O/C1=C\C(C)C	1911585496	QZGNYGJXUSQJRI-ZSOIEALJSA-N	268.312	4.303	0	1	CIAF	
CCOC(=O)[C@@H]1C/C(=C\CCC(C)C)c2ccccc2O1	13816072	ZYBWZODYKALDBZ-ZGUWOUCSSA-N	288.387	4.220	0	1	CIAF	
CCC1=C[C@@H]2C[C@H](C1)Cc1nc3ccccc3c(N)c12	27525519	JTXWLCKLIIRZKL-QWHCGFSZSA-N	264.372	4.203	0	1	CIAF	
CN1[C@H]2CC[C@@H]1C[C@@H](c1ccccc1)[C@H]2c1ccccc1	27556845	URXGPOFPBIBVGT-FUMNGEBKSA-N	277.411	4.421	0	1	CIAF	
Cc1ccc([C@@H](CCn2ccnc2)Oc2ccccc2)cc1	40862773	QDCVYIKRAWPFEA-LJQANCHMSA-N	292.382	4.402	0	1	CIAF	
c1cn([C@@H](c2ccc(-c3ccsc3)nc2)C2CC2)cn1	96282886	KIMDFMHBHQIIJZ-MRXNPFEDSA-N	281.384	4.006	0	1	CIAF	
Cc1oc(-c2ccsc2)nc1Cc1nc2ccccc2[nH]1	587026414	DRBCNEIUKYDPEY-UHFFFAOYSA-N	295.367	4.179	0	1	CIAF	
Fc1ccc(S)cc1-c1nc2cc(F)c(F)c(F)c2[nH]1	587141483	RBIPBEZLFIORIT-UHFFFAOYSA-N	298.264	4.075	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)CCCCCCC4)CC2	587215522	PTJOXPSHMXODFH-UHFFFAOYSA-N	251.373	4.383	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C[C@@H](C)CC(C)(C)C)O2	587405926	OEGVJYIAZDFRSI-CHWSQXEVSA-N	289.419	4.373	0	1	CIAF	
Cc1nn(C)cc1-c1[nH]c2c(C)cc(Cl)cc2c1C	587627417	VLTKBFQCIREIRD-UHFFFAOYSA-N	273.767	4.147	0	1	CIAF	
O=C(c1ccco1)c1c(C(F)F)[nH]c2cc(F)ccc12	587634380	XDUMWJOKYMXIAD-UHFFFAOYSA-N	279.217	4.069	0	1	CIAF	
COC(=O)c1[nH]c2cc(OC)ccc2c1C1CCCCC1	1857576305	LUHKASISHLQNCM-UHFFFAOYSA-N	287.359	4.011	0	1	CIAF	
CCC(C)(C)c1ccc(OCCCN2CCCC2)cc1	1857604905	KMJZIGCXRSSFHL-UHFFFAOYSA-N	275.436	4.239	0	1	CIAF	
c1ccc(-n2cc3cnc(-c4ccsc4)cc3n2)cc1	1857768817	MPELEDOSHBZCKR-UHFFFAOYSA-N	277.352	4.149	0	1	CIAF	
Cc1ccc2c(c1)C=C[C@H](C)[C@@H]2CC[C@H]1CC=CC(=O)O1	2356386241	AIYMNSKXLDSRNB-UAGQMJEPSA-N	282.383	4.393	0	1	CIAF	
COCCCCCC[C@@H]1C[C@H]2[C@H]3[C@H]4[C@H]5CC[C@H]5[C@H]4[C@H]3[C@H]12	2356439061	CTAAJYJEMMTTGX-RWPANSTLSA-N	274.448	4.367	0	1	CIAF	
CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)[C@@]2(C)CCC=C(C)C	2356462866	HRFOLYMTTOKYPM-LTIDMASMSA-N	264.409	4.491	0	1	CIAF	
N=C(/C=C/c1ccc(Cl)cc1)NCc1ccccc1	13487830	SFCUSEWZEGWALW-DHZHZOJOSA-N	270.763	4.120	0	1	CIAF	
CN1CCC2(CC1)c1ccccc1Oc1c(S)cccc12	26474528	QJTMTWDUAJBADK-UHFFFAOYSA-N	297.423	4.093	0	1	CIAF	
CCCCO[C@@H]1CCCc2nc3ccccc3c(N)c21	26667436	KZNCQJGBGFXMDQ-OAHLLOKOSA-N	270.376	4.011	0	1	CIAF	
CCCC[C@H](CC)C[C@]1(CC)O[C@H]1[C@]1(CC)C=CC(=O)O1	95587709	UYKLIVZPURVAGU-DKIMLUQUSA-N	294.435	4.402	0	1	CIAF	
COc1c(F)cc(-c2nc3c(C)ccc(C)c3[nH]2)cc1F	587134821	NQEYAENKAKBITO-UHFFFAOYSA-N	288.297	4.134	0	1	CIAF	
CCc1[nH]c2c(C)cc(Cl)cc2c1C(=O)C(F)(F)F	587624419	LNLWUJCCZBPYJS-UHFFFAOYSA-N	289.684	4.437	0	1	CIAF	
COc1ccc(Cl)c2ccc(Nc3ccccn3)nc12	653726399	RRBGYBRUKATJQJ-UHFFFAOYSA-N	285.734	4.035	0	1	CIAF	
COc1cc(C)cc(Oc2cc(C)cc(OC)c2)c1	1857551736	HVRNYRWEDYWVRI-UHFFFAOYSA-N	258.317	4.113	0	1	CIAF	
CNCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1	26009525	BOSHNIYIGPZRLM-UHFFFAOYSA-N	280.198	4.345	0	1	CIAF	
Clc1ccc(N2N=NC[C@H]2c2ccccn2)cc1Cl	26164156	UZBBLFBIZQDVMK-ZDUSSCGKSA-N	293.157	4.317	0	1	CIAF	
C[C@H](Cc1cccc([C@@H](C)C(=O)O)c1)c1ccccc1	28711059	CYBCYXADPNRILW-ZIAGYGMSSA-N	268.356	4.221	0	1	CIAF	
COC(=O)N1Cc2c(ccc(C)c2C)[C@@H](c2ccccc2)C1	40556584	PEXJZWKMZUIUFY-GOSISDBHSA-N	295.382	4.017	0	1	CIAF	
CCn1c(-c2ccccc2)cc2nnc3ccccc3c21	45334882	DQIFWVDNLYELTB-UHFFFAOYSA-N	273.339	4.271	0	1	CIAF	
C[C@]1(c2ccccc2)CC(CCc2ccc(O)cc2)=NO1	49071039	VXZUNJZLMBAENF-GOSISDBHSA-N	281.355	4.017	0	1	CIAF	
CCCCOc1ccc(-c2cc(=O)c3ccccc3[nH]2)cc1	84724104	OFIVOUBQCWIHAK-UHFFFAOYSA-N	293.366	4.374	0	1	CIAF	
Cc1cc2c3c(c1)O[C@@]1(C)CC[C@H]([C@@H]3C1)C(C)(C)O2	196576806	IQULCXQCXFWUQH-JKDFXYPNSA-N	258.361	4.201	0	1	CIAF	
CC(C)(C)c1cccc2nc(-c3cc(CO)ccc3F)[nH]c12	587140444	KQEWMCFLEBDEAW-UHFFFAOYSA-N	298.361	4.159	0	1	CIAF	
Cc1cc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2cc1F	587175192	RYFLBZZKIIUCLH-UHFFFAOYSA-N	297.308	4.222	0	1	CIAF	
COc1cccc(-c2cncn2C2CCCCC2)c1	1911575148	ZTZZIHTZRDGGLZ-UHFFFAOYSA-N	256.349	4.064	0	1	CIAF	
C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@H]1CCC2=O	2356525566	SQGZFRITSMYKRH-MGGVOPSTSA-N	286.415	4.087	0	1	CIAF	
Clc1ccc(C2=NN[C@@H](c3cccc(Cl)c3)C2)cc1	6041481	TUKNSEQIGURXQP-OAHLLOKOSA-N	291.181	4.432	0	1	CIAF	
CNC[C@@H]1[C@@H](c2ccc3ccccc3c2)[C@H]2CC[C@@H]1C2	13553222	PORDAYLSLHLTRQ-BVBHFADKSA-N	265.400	4.189	0	1	CIAF	
CC(C)(C)Sc1cncc(SC(C)(C)C)c1CN	13608452	YIVJHHOTRAITPO-UHFFFAOYSA-N	284.494	4.322	0	1	CIAF	
COc1ccc2c(c1)[C@H]1CCCN(CC=C(C)C)[C@@H]2C1	27523980	VMPZFTMHWYEODD-KBXCAEBGSA-N	271.404	4.286	0	1	CIAF	
NC[C@@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1	27989048	UXZPRAPQLZIHRH-HLZRUCAESA-N	284.230	4.472	0	1	CIAF	
Cc1cccc(Nc2ncccc2OCc2ccccc2)n1	28528648	OOQQSPQZOGECBR-UHFFFAOYSA-N	291.354	4.108	0	1	CIAF	
CC1(C)CC(=O)c2cc(Cl)c(NC3CCCC3)nc2C1	28967879	FVIOSNHPKGRAAO-UHFFFAOYSA-N	292.810	4.245	0	1	CIAF	
CCCCC/C=C\C/C=C\[C@H](O)CC[C@@H]1CCCC(=O)O1	34360892	VLPHJTSSBQZBFD-JFKQHRMJSA-N	294.435	4.306	0	1	CIAF	
Cc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1	35785784	XWPZUAXSZFPZNR-FOWTUZBSSA-N	262.356	4.057	0	1	CIAF	
O=C(CCCCCCCn1ccnc1)c1ccccc1	36242099	AINCPQDGGBEQSC-UHFFFAOYSA-N	270.376	4.107	0	1	CIAF	
CCc1cccc2c3c([nH]c12)[C@@](C)(CC(=O)O)CCCC3	39202928	ANCQCANKLZYCGU-GOSISDBHSA-N	285.387	4.189	0	1	CIAF	
CN1[C@H]2CC[C@@H]1CC(c1ccccc1)=C2c1ccccc1	58497940	MQNDOATZDZDAHT-MJGOQNOKSA-N	275.395	4.464	0	1	CIAF	
Cn1c(-c2c(O)ccc3ccccc23)nc2ccccc21	103176661	DIHSOLCHQZGJCV-UHFFFAOYSA-N	274.323	4.099	0	1	CIAF	
CCCCN[C@@H]1CC/C(C)=C/CC(C)(C)/C=C\[C@H](O)[C@@H]1C	169291185	CCVITBTWVUMCIE-NIQRGTOWSA-N	293.495	4.454	0	1	CIAF	
CN(C)CC/C=C(\c1cccc(Cl)c1)c1ccccn1	169349855	QOMYVEXURLCDMM-CXUHLZMHSA-N	286.806	4.118	0	1	CIAF	
c1ccc(N2N=N[C@@H]3[C@H]4C[C@@H]([C@H]5c6ccccc6[C@@H]54)[C@H]32)cc1	195481192	UKTVKFFIDCNWLV-GRUVHVDGSA-N	287.366	4.142	0	1	CIAF	
Cc1ncsc1-c1c[nH]cc1-c1nc2cccc(C)c2[nH]1	587028470	PSRFCMXQWXFTRP-UHFFFAOYSA-N	294.383	4.298	0	1	CIAF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(C)ccc3[nH]2)n1	587081196	XFXDBMABMIJSHD-SNVBAGLBSA-N	288.782	4.359	0	1	CIAF	
Cc1cc2nc(CCc3ccccc3F)[nH]c2cc1Cl	587149288	KLFZPNIEACOWNH-UHFFFAOYSA-N	288.753	4.449	0	1	CIAF	
Clc1ccc(-c2cc3c4c(cccc4n2)CC3)nc1	587209392	OUAOOYLTAOATIR-UHFFFAOYSA-N	266.731	4.049	0	1	CIAF	
CCN(CC)[C@H]1CCCc2c1nc1cccc3c1c2CC3	587214178	WYILKZZRPNKGEX-KRWDZBQOSA-N	280.415	4.053	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H](CCC(C)C)CC2=O	587491342	XCVZFEDHFVBFHG-GFCCVEGCSA-N	276.376	4.115	0	1	CIAF	
CC1=COc2ccccc2[C@]12NCCc1cc(Cl)ccc12	963390197	GUFCBCSUYTXJHG-SFHVURJKSA-N	297.785	4.026	0	1	CIAF	
CCC=CCC=CCC=CCC=CCCOCC(=O)O	2356333787	WBIVEHVMSFVPKF-UHFFFAOYSA-N	278.392	4.283	0	1	CIAF	
C=CC=CCC=CCC=CCCC=CC[C@@H](O)[C@@H](C)N	2356548748	DBUTWWBBBQFAJO-QZTJIDSGSA-N	275.436	4.056	0	1	CIAF	
CCc1nccc2c1[nH]c1cc(Br)ccc12	2356827328	HPRVRZARPQDPJE-UHFFFAOYSA-N	275.149	4.041	0	1	CIAF	
C[C@](O)(c1ccccc1)c1nc(-c2cccc(F)c2)cs1	61903444	VCNYJKRXDPFYJQ-KRWDZBQOSA-N	299.370	4.205	0	3	CIAF	
CCc1ccc2cc3c(cc2n1)C(=O)c1ccccc1-3	72138182	JGGWFSZOUTVTAA-UHFFFAOYSA-N	259.308	4.009	0	3	CIAF	
Brc1ccc2c(c1)CC/C2=C/c1cccnc1	13610783	QWAFSKBCSGIDRF-WQLSENKSSA-N	286.172	4.331	0	1	CIAF	in-vivo
CCc1cccc2c1C(=O)C[C@H](c1ccccc1)N2C	26652494	KQXOPOSUEKWATA-MRXNPFEDSA-N	265.356	4.013	0	1	CIAF	
CC(C)C1=C[C@H]2Cc3nc4ccccc4c(N)c3[C@@H](C1)C2	26965574	VBKFLODLBRKVOX-TZMCWYRMSA-N	278.399	4.449	0	1	CIAF	
Cc1[nH]c2ccc(Cl)cc2c1C1=C[C@@H]2CC[C@H](C1)N2C	36093355	MVLIQLIRDXPWKN-UONOGXRCSA-N	286.806	4.380	0	1	CIAF	
c1ccc(COC2(c3ccccc3)C[C@@H]3CC[C@H](C2)N3)cc1	45245257	DFUGHSKLQQMYID-YOFSQIOKSA-N	293.410	4.013	0	1	CIAF	in-vivo
C[C@H]1CCCN1Cc1coc(-c2cccc3ccccc23)n1	72183594	CCBFSAURRZGINT-AWEZNQCLSA-N	292.382	4.479	0	1	CIAF	
CCc1ccc(-c2nc3c(Cl)cncc3[nH]2)cc1CC	586880802	SHAHCAFZSMMMIV-UHFFFAOYSA-N	285.778	4.403	0	1	CIAF	
Clc1cnc2[nH]c(/C=C/c3ccsc3)nc2c1Cl	587025397	JWUMXJJWKFEGES-OWOJBTEDSA-N	296.182	4.497	0	1	CIAF	
Cc1ccc(C)c2[nH]c(-c3cc4cc(N)ccc4o3)nc12	587252471	WSBILVFDHPWAAI-UHFFFAOYSA-N	277.327	4.175	0	1	CIAF	
Oc1cccc(/C=C/c2ccnc(-c3ccccc3O)c2)c1	1857607232	BPNPOMGAJHUNOS-CMDGGOBGSA-N	289.334	4.330	0	1	CIAF	
Fc1ccc(Cc2nnc(-c3cccs3)o2)c(Cl)c1	6822989	FUQRWCRMOGHUND-UHFFFAOYSA-N	294.738	4.181	0	1	CIAF	
Cc1sc(-c2ccc(SC(F)(F)F)cc2)nc1O	13822576	BMMDGGIPZXINKF-UHFFFAOYSA-N	291.319	4.436	0	1	CIAF	
O=C(O)c1ccc(NCCCCCc2ccccc2)cc1	29203368	CUCWNEGRDFOXPR-UHFFFAOYSA-N	283.371	4.210	0	1	CIAF	
CNCCC[C@@H](c1cccs1)c1cccc2[nH]ccc12	40896552	TYMPWFMJMZBIIE-OAHLLOKOSA-N	284.428	4.361	0	1	CIAF	in-vitro
C[C@@H](c1ccccn1)c1c(CCN(C)C)oc2ccccc12	43009992	HILDNLJIJXAVHA-AWEZNQCLSA-N	294.398	4.084	0	1	CIAF	
COc1ccccc1-c1ccc(C(=O)C(F)(F)F)s1	45257225	UNSYIOOOKUSEDN-UHFFFAOYSA-N	286.274	4.169	0	1	CIAF	
CC1=NCCc2cc(Cl)c(O)cc2N1c1ccccc1	45298359	NWKAOPSCLSMEJW-UHFFFAOYSA-N	286.762	4.158	0	1	CIAF	
O=Cc1ccc(-c2cn3c(n2)sc2ccccc23)cc1	66078008	GATFSXPCQKLAQO-UHFFFAOYSA-N	278.336	4.029	0	1	CIAF	
CC/C=C/CCCCCCC[C@@H]1OC(=O)N[C@@H]1C	103626169	MZXUHQJXBCWWKO-WEHDMVHDSA-N	253.386	4.180	0	1	CIAF	
CCOCc1ccc(-c2nc3cc(Cl)c(C)cc3[nH]2)o1	586903654	SGBOQTBYLGSNGI-UHFFFAOYSA-N	290.750	4.321	0	1	CIAF	
C=Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587099736	UTNWPKLILITTCC-UHFFFAOYSA-N	271.319	4.398	0	1	CIAF	
FC1(c2nc3cnc4ccccc4c3[nH]2)CCCCC1	587131697	BLOQLKXDELZGQZ-UHFFFAOYSA-N	269.323	4.240	0	1	CIAF	
CC1([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CCC1	587520965	BLKKNVZCOMWBNR-MRXNPFEDSA-N	270.372	4.089	0	1	CIAF	
c1ccc2[nH]c(COC34CC5CC(CC(C5)C3)C4)nc2c1	587949730	ACHALMYJJJNDNG-UHFFFAOYSA-N	282.387	4.048	0	1	CIAF	
Cc1cc(O)cc(O[C@H]2C[C@@H](C)CC=C2C(C)C)c1	2356737353	LFNOQWKPDBPISO-SJCJKPOMSA-N	260.377	4.460	0	1	CIAF	
CCc1cc2cc(C(=O)CC(C)C)ccc2nc1C	13613115	HTRSCSAGTJUVRL-UHFFFAOYSA-N	255.361	4.334	0	1	CIAF	
CCCC[C@H]1CO[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]24O3	26824397	ORUQQWGDEWHMLC-NYIQUJALSA-N	294.435	4.107	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CN(O)CC(=O)O	26824537	LWEBOKDTUMEFRC-XGGJEREUSA-N	295.423	4.181	0	1	CIAF	
CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CC[C@H]1OC1(C)C	29317309	JPXKZDJYHSDUTH-BRSZLNPOSA-N	280.408	4.036	0	1	CIAF	
Oc1c(Cl)ccc(CCc2ccccc2)c1Cl	33505488	WQPCLLKHKQIJRZ-UHFFFAOYSA-N	267.155	4.484	0	1	CIAF	
C[C@@H](N)C1(c2ccc(OC(C)(C)C)cc2)CCCCC1	66112424	HULJRWTYZFVYPA-CQSZACIVSA-N	275.436	4.413	0	1	CIAF	
C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC3(CCCCC3)[C@]1(CO)CC2	85547624	ONDADQPLYKHMAE-KCITZHQASA-N	292.463	4.041	0	1	CIAF	biogenic,in-vitro
CCCCCc1cc2c(o1)c(N)nc1ccccc12	96914611	IWTIXOWAJDXNDM-UHFFFAOYSA-N	254.333	4.296	0	1	CIAF	
Cc1c(CN=O)c2ccccc2n1-c1ccc(O)c(F)c1	169719796	OHIDZQKLFTXJEA-UHFFFAOYSA-N	284.290	4.050	0	1	CIAF	
Fc1c(Cl)cc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2c1F	587093381	LYZRQQIJESWJDD-IMJSIDKUSA-N	296.626	4.160	0	1	CIAF	
Cc1c(CC(=O)c2ccccc2)nc2cccc3c2c1CC3	587212509	BMLRGHUQTOSTFL-UHFFFAOYSA-N	287.362	4.067	0	1	CIAF	
Fc1cccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12	587952104	YCYWRYMPDONNTP-UHFFFAOYSA-N	282.318	4.300	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1	587967820	STLZNQJGCDUHQO-HTQZYQBOSA-N	282.174	4.334	0	1	CIAF	
CCCCCC(=O)NCCc1cccc2ccc(OC)cc12	13650490	XGXFTHBMSWQXBD-UHFFFAOYSA-N	299.414	4.087	0	1	CIAF	
CCC/C=C/c1nc2cc(OC)ccc2n2cccc12	28641664	SQXYBYCMHCXQJR-FNORWQNLSA-N	266.344	4.309	0	1	CIAF	
COc1cc(Cl)ccc1Oc1ccccc1CN(C)C	29129833	XIINYKRQARUYJK-UHFFFAOYSA-N	291.778	4.203	0	1	CIAF	
C[C@@H](c1ccc2c(c1)[nH]c1cc(F)ccc12)n1ccnc1	40848809	XBXJJHRGRNPTFH-NSHDSACASA-N	279.318	4.266	0	1	CIAF	
CCOC(=O)/C=C\Sc1cccc2ccccc12	49803030	SWECNMSZQRBVND-KHPPLWFESA-N	258.342	4.009	0	1	CIAF	
O=C(Nc1ccccc1)N1CCc2sccc2[C@@H]1C1CC1	84653280	QXKHHDZVPSGWAX-INIZCTEOSA-N	298.411	4.289	0	1	CIAF	
COc1cc2c(cc1[C@@H](C)N1CCCC1)C=CC(C)(C)O2	96932101	KIKBEQTUAIDKPB-CYBMUJFWSA-N	287.403	4.036	0	1	CIAF	
C[C@H](Cc1cccc(O)c1)[C@H](C)Cc1cccc(O)c1	166562042	VYHSYELGPVEKBX-ZIAGYGMSSA-N	270.372	4.155	0	1	CIAF	
Cc1ccc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2c1C	586880422	QEPBDSAVJNEVNA-CSKARUKUSA-N	292.338	4.048	0	1	CIAF	
Fc1cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2cc1F	586887461	IKPOHSGUXDQLKM-KPZWWZAWSA-N	296.320	4.213	0	1	CIAF	
Cc1cc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2cc1C	587174860	MVXRIGUPJWTKCS-UHFFFAOYSA-N	293.345	4.391	0	1	CIAF	
CC(=O)CC/C=C/CCc1cc2c3c(cccc3n1)CC2	587212769	DHIWVLSJHIXHIE-NSCUHMNNSA-N	279.383	4.191	0	1	CIAF	
COc1cccc2c1-c1nc3cccc4c3c(c1CC2)CC4	587214210	NYBVEKRJYUERBI-UHFFFAOYSA-N	287.362	4.108	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCC(C)C)(C1CC1)O2	587404628	GKFPLFIQDCILJW-GOSISDBHSA-N	287.403	4.127	0	1	CIAF	
COc1cc(C)ccc1OCc1nc2cc(C)cc(C)c2[nH]1	587563743	IIULPPCTTNTJOO-UHFFFAOYSA-N	296.370	4.076	0	1	CIAF	
C[C@H]1C[C@@H](C)C[C@]2(C1)NCCc1cccc(Cl)c12	963381032	NVAUXGGAJPMUQC-DRXBFXEBSA-N	263.812	4.137	0	1	CIAF	
Fc1ccc2c(c1)C(Cl)=C(CN1CCCCC1)CS2	1857765308	GWVRIRRTLJUJPU-UHFFFAOYSA-N	297.826	4.367	0	1	CIAF	
Fc1ccccc1-c1nc(NCC2CC2)nc2ccsc12	61904108	LLNSPXBUBLHEJT-UHFFFAOYSA-N	299.374	4.319	0	3	CIAF	
CC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1	5187207	JUYQSSPUXQWNFW-QGZVFWFLSA-N	298.773	4.038	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2c(O)cccc2C1(C)C	25964360	XKYNHBLBELJWQP-KRWDZBQOSA-N	275.436	4.107	0	1	CIAF	
CN(C/C=C/c1ccccc1)Cc1cn(C)c2ccccc12	28250857	SQVCEYDPRWFUGV-DHZHZOJOSA-N	290.410	4.324	0	1	CIAF	
CC[C@]1(C2=CCc3ccccc32)Cc2ccccc2C1=O	45300917	LHVMLJCEVMVSAW-HXUWFJFHSA-N	274.363	4.462	0	1	CIAF	
CCc1ccc2c(c1)CO[P@@](=O)(Oc1ccccc1)O2	103192546	ZCYKKFUHZLULSJ-FQEVSTJZSA-N	290.255	4.345	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2C[C@H](F)[C@H]1N2C	169304789	IADBQJBYXQKMJN-MTSZKFMLSA-N	279.374	4.140	0	1	CIAF	
Fc1ccc2c(c1)[C@H]1[C@@H]3CCCCN3[C@H]2[C@H]2CCC[C@H]21	169329430	NIHCLZDTSYUNDM-FGPFUNDFSA-N	271.379	4.248	0	1	CIAF	
Cc1c(-c2ccccc2)c(-c2ccccc2)c[nH]c1=O	169717397	MHBLAAQDWIDGHH-UHFFFAOYSA-N	261.324	4.017	0	1	CIAF	
Cc1ccc(SCc2nc3cccc(O)c3[nH]2)c(C)c1	586965232	UFOSFWNGOIYFIS-UHFFFAOYSA-N	284.384	4.178	0	1	CIAF	
Cc1cc(C)c(O)c(-c2cc3c4c(cccc4n2)CC3)c1	587215508	IQELEKPFCQKBKV-UHFFFAOYSA-N	275.351	4.323	0	1	CIAF	
CCCCC[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446575	ZFQSZQZPBSVYKV-RDTXWAMCSA-N	288.387	4.172	0	1	CIAF	
CCC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587527047	YGIBEKOPRAUWPL-QGZVFWFLSA-N	258.361	4.089	0	1	CIAF	
COc1cc2c(cc1Oc1ccccc1)[C@@H]1CCCN1CC2	1772640791	ZNGIYFCATPLRNY-KRWDZBQOSA-N	295.382	4.181	0	1	CIAF	
C[C@H]1CN=C(Nc2ccccc2)N1CCCC1CCCC1	15924724	BSCJCWYPYUDPKA-HNNXBMFYSA-N	285.435	4.129	0	3	CIAF	
CCCc1nc2ccc(C)cn2c1Cc1ccccc1OC	72137561	ZUDSINGREDNYBE-UHFFFAOYSA-N	294.398	4.195	0	3	CIAF	
F[C@@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21	29234828	PTMNJYJTNVNFHS-ZWKOTPCHSA-N	267.347	4.050	0	1	CIAF	
N[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1	66166632	INFXKGQBKNZHOQ-TZMCWYRMSA-N	292.209	4.399	0	1	CIAF	
CC(C)Oc1cc(O)cc(/C=C/c2ccc(O)cc2)c1	143357985	IYDHXOYORKZTJU-ONEGZZNKSA-N	270.328	4.055	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2cc3ccccc3o2)C1	149580000	HXJTYROTEDEIBT-MRXNPFEDSA-N	263.340	4.010	0	1	CIAF	
O=C1C[C@H](c2ccc(F)cc2)Oc2c1ccc1c2CCCC1	587502022	BJCAJLYJHCBBLV-GOSISDBHSA-N	296.341	4.411	0	1	CIAF	
Oc1ccc(C=CCC=Cc2cccc(O)c2)cc1	2356670140	AZKBYAXRLNBEPV-UHFFFAOYSA-N	252.313	4.215	0	1	CIAF	
CC1=C2C[C@]3(C)CC[C@H](C(C)C)[C@@]34C[C@@H](C)[C@@]2(O4)[C@H](O)C1	2356752264	HLCNZOPEOXZUQN-CRCHGLNGSA-N	290.447	4.078	0	1	CIAF	
C=C1C[C@@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]2[C@]2(C)C=CC(=O)C=C12	3830822	BFYIZQONLCFLEV-VKSPVCMPSA-N	296.410	4.030	0	1	CIAF	
CCCCN(C)C(=O)c1cc2cc3ccc(C)cc3nc2o1	4906236	QEYVYTIRVBSASQ-UHFFFAOYSA-N	296.370	4.162	0	1	CIAF	
C[C@@H](NC(=O)Oc1cccc2cccnc12)c1ccccc1	27725654	PHUIVJXRTHWPTM-CYBMUJFWSA-N	292.338	4.084	0	1	CIAF	
CN(C)CCCCOc1ccccc1Oc1ccccc1	29250588	YCQAZKSTBYDWDB-UHFFFAOYSA-N	285.387	4.200	0	1	CIAF	
O=C(Nc1cc(-c2ccccn2)cs1)c1ccccc1	96937858	BCHZOGQCGDWDJZ-UHFFFAOYSA-N	280.352	4.062	0	1	CIAF	
c1ccc2c(c1)[C@H]1[C@@H]3CCCCN3[C@H]2[C@H]2CCC[C@H]21	169298683	AZVQKVODWGHOBA-PLLDYVMSSA-N	253.389	4.109	0	1	CIAF	
Fc1ccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2c1	587081469	XDXDZZDJQIWZDF-UHFFFAOYSA-N	299.736	4.358	0	1	CIAF	
CCC[C@]1(CC)CC(=O)c2ccc3c(c2O1)CCCC3	587520594	AHWYSHOPBIJVHV-GOSISDBHSA-N	272.388	4.480	0	1	CIAF	
CCN(CC)Cc1c(C)[nH]c2ccc(F)c(Cl)c12	587631067	WMRMMLXCQMPPTQ-UHFFFAOYSA-N	268.763	4.111	0	1	CIAF	
CCNCc1cccc2[nH]c3cc(Cl)ccc3c12	653771406	PLIFLXOUJPNJNC-UHFFFAOYSA-N	258.752	4.084	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]12C[C@H]1CC[C@H]2C1	963242885	QNYDIQWGEGZMTO-MRHSLFKSSA-N	269.432	4.359	0	1	CIAF	
Cc1ccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)cc1	1772589372	JSLSNEINWKERNZ-ONEGZZNKSA-N	293.410	4.075	0	1	CIAF	
C[C@H](CCO)CC[C@@]1(C)[C@@H]2CCC=C[C@@]2(CO)CC[C@H]1C	2356477949	NRAGUAXKFOTXTI-APAFKAMOSA-N	294.479	4.166	0	1	CIAF	
C[C@H](CCO)CC[C@]1(C)[C@H](C)CC[C@@]2(CO)C=CCC[C@@H]21	2356477950	NRAGUAXKFOTXTI-UURKPOQGSA-N	294.479	4.166	0	1	CIAF	
CC(=O)NC(C)(C)[C@@H]1CCC(C)=C(c2ccccc2)C1	1635147	PWOMHBOFMXNNQO-MRXNPFEDSA-N	271.404	4.175	0	1	CIAF	
CC1(C)N[C@@H]2Cc3c([nH]c4ccccc34)[C@]3(C)CC[C@H]1C[C@H]23	1865865	QYBCOSRUKXCALD-GHHTXBMSSA-N	294.442	4.148	0	1	CIAF	
CCCN(CCC)[C@@H]1C=Cc2c(OC)cccc2[C@@H]1C	14953293	YNNTVNSZMGTKJL-WMLDXEAASA-N	273.420	4.316	0	1	CIAF	in-vitro
CC1=CC[C@H]2[C@](C)(CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]32C)O1	85691030	LRJUWHLEMHCWJI-CRCOGDFISA-N	278.436	4.283	0	1	CIAF	
Clc1cc(Cl)cc(Nc2n[nH]c3cccnc23)c1	166967868	AZROCWGUGXAZOT-UHFFFAOYSA-N	279.130	4.008	0	1	CIAF	
CC[C@@]12C[C@H]3C[C@@H](c4ccc(O)cc41)[C@@H](C2)N3CC1CCC1	169338091	ZLMBWKXWXRNFNG-FPWFTKFVSA-N	297.442	4.174	0	1	CIAF	
CCCCC1CCC(c2nc3cc(OC)ncc3[nH]2)CC1	586883378	BPLKDNPSVZVPKC-UHFFFAOYSA-N	287.407	4.431	0	1	CIAF	
Cc1nccc2nc(-c3cc4c(s3)CC[C@H](C)C4)[nH]c12	587034628	WANXRUBITHBDIE-VIFPVBQESA-N	283.400	4.120	0	1	CIAF	
c1cncc([C@H]2CCCc3nc4cccc5c4c(c32)CC5)c1	587213593	XYVXIVLNNNLZCX-OAHLLOKOSA-N	286.378	4.197	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1C(=O)c1ccc(Cl)cc1	587632855	KOMFMKXDKFQAKF-UHFFFAOYSA-N	287.721	4.500	0	1	CIAF	
CC/C=C/[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587821406	UUPMLZISPDQCCD-DMKSKQPMSA-N	298.199	4.130	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587966885	HVSJGGXBTXYKKA-RNFRBKRXSA-N	284.256	4.189	0	1	CIAF	
Cc1ccccc1[C@H]1C[C@H](N(C)C)Cc2ccccc21	13557319	PPQJESFHSZPEOS-VQIMIIECSA-N	265.400	4.003	0	1	CIAF	
CN(C)[C@@H]1CC[C@@H](c2c[nH]c3ccc(Cl)cc23)C1	38526172	DYOYYGBHMXEZCE-ZYHUDNBSSA-N	262.784	4.019	0	1	CIAF	
Cc1cccc(Nc2nc(-c3ccncc3F)cs2)c1	45245623	PGVZHEVLSBYNOJ-UHFFFAOYSA-N	285.347	4.396	0	1	CIAF	
Nc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1	71294550	NWDOPORGKKAVMA-UHFFFAOYSA-N	267.372	4.225	0	1	CIAF	
C=CC(=O)Nc1cccc(/C=C/c2cc(C)c(O)c(C)c2)c1	95921082	DRLFABBDFNCSSQ-CMDGGOBGSA-N	293.366	4.304	0	1	CIAF	in-vitro
CN(C)c1nc(-c2cc(C(F)(F)F)ccc2F)cs1	103228343	CUZKNCZLLUWTQY-UHFFFAOYSA-N	290.285	4.034	0	1	CIAF	
CC(C)CCC[C@H](C)CCC[C@@H](C)N1CCC[C@@H](O)C1	169301269	LPESSEOHEOEPGH-RCCFBDPRSA-N	283.500	4.464	0	1	CIAF	
COc1ccccc1[C@@H]1N(c2cccc(C)c2)C(=O)C1(C)C	169320899	WPDWNDHMTMOTGZ-KRWDZBQOSA-N	295.382	4.118	0	1	CIAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(C)c(C)cc3[nH]2)cc1	586889245	LZTZIMJQUNUGTL-KBXCAEBGSA-N	294.398	4.325	0	1	CIAF	
CCc1ccc2nc([C@@H](O)[C@H](C)c3ccc(C)cc3)[nH]c2c1	586894287	ZNXXFADIQPWFHH-ACJLOTCBSA-N	294.398	4.271	0	1	CIAF	
Cc1cccc(Cc2cnc3cccc4c3c2CC4)c1F	587212354	GSEGCMIDQWCVRE-UHFFFAOYSA-N	277.342	4.372	0	1	CIAF	
Cc1nc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cs1	587536139	RYRABDNJXAQAGT-MRXNPFEDSA-N	299.395	4.037	0	1	CIAF	
COc1cc(C)ccc1-c1nc2cc(Cl)cc(F)c2[nH]1	587926317	WXUCYBWODDXBQF-UHFFFAOYSA-N	290.725	4.339	0	1	CIAF	
Cc1oc2c(c1C)[C@@]1(CCC2)NCCc2ccc(F)c(C)c21	962093319	PNGMZBRFHJIOOT-IBGZPJMESA-N	299.389	4.070	0	1	CIAF	
FC(F)c1cc2c(s1)CCN1Cc3ccccc3C[C@@H]21	1857748284	BXUGADBYBBKNEO-ZDUSSCGKSA-N	291.366	4.341	0	1	CIAF	
CCC(=O)CCC=CCCC=CC=CC(=O)N[C@H](C)CC	2356784321	OBNIDIWJYWROBE-MRXNPFEDSA-N	291.435	4.109	0	1	CIAF	
Cc1ccccc1-c1cc(Nc2ccccc2)ncn1	4258389	MIUUZGJSCUIILJ-UHFFFAOYSA-N	261.328	4.196	0	1	CIAF	
Cc1ccnc2[nH]c(-c3ccc4ccccc4c3)cc(=O)c12	5504156	QEUHGQVYHUYTFM-UHFFFAOYSA-N	286.334	4.052	0	1	CIAF	
Nc1nc2c(s1)Cc1cc(-c3ccccc3F)ccc1-2	13652954	VHGUKXUAILYXIO-UHFFFAOYSA-N	282.343	4.103	0	1	CIAF	
CN(CC1CC1)[C@@H]1Cc2ccccc2[C@H](c2ccccc2)C1	26280495	ABCRPLPXQMMGFI-CTNGQTDRSA-N	291.438	4.475	0	1	CIAF	
CSc1ccc(C2=C(c3ccccc3)ON(C)C2)cc1	26741112	FOXUZYBIKDGPIV-UHFFFAOYSA-N	283.396	4.154	0	1	CIAF	
CCCCN(CCC)[C@@H]1CCc2c(cccc2OC)C1	169329494	RPMUXHCFTCTFRF-MRXNPFEDSA-N	275.436	4.065	0	1	CIAF	
CN(C1CC1)[C@H]1Cc2ccccc2[C@@H](c2ccccc2)C1	169340629	LQGYIAVQZBPJLD-AZUAARDMSA-N	277.411	4.228	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1	586883043	FLBHAYVWDHNZCP-JWXAPSBJSA-N	284.378	4.478	0	1	CIAF	
Fc1ccc2c(c1)-c1cc(n(CC3CCCC3)n1)O2	587874706	INGWEZLSWUUHAE-UHFFFAOYSA-N	258.296	3.985	0	1	CIAF	
CC(=O)c1ccc2nc(C(C)(C)c3ccccc3C)[nH]c2c1	587955697	UGFOQYGZZMLSMZ-UHFFFAOYSA-N	292.382	4.400	0	1	CIAF	
CC(=O)O[C@@H]1CC=C(C)CC[C@@H]2[C@@H](C=C1C)C2(C)C	2356432013	NHDCQMVLIJWKMN-BZUAXINKSA-N	262.393	4.267	0	1	CIAF	
Cc1ccccc1N1CCc2c(N)nc3c(C)cccc3c21	1482614	NUVYJSUHWARGTF-UHFFFAOYSA-N	289.382	4.128	0	1	CIAF	
O=C(Nc1ccc2ccccc2c1)[C@H]1C[C@H]2CC[C@@H]1C2	5705170	KPTCFZBEMVTSKM-MJEQTWJJSA-N	265.356	4.215	0	1	CIAF	
Cc1nc(-c2ccc3c(c2)Sc2ccccc2O3)no1	13755827	OJYZJMIVIKNNMM-UHFFFAOYSA-N	282.324	4.302	0	1	CIAF	
CC(=O)c1cc(CC=C(C)C)c(O)c(C(=O)CC(C)C)c1	14656339	IIPPDPOVKMGPAU-UHFFFAOYSA-N	288.387	4.332	0	1	CIAF	biogenic,in-vitro
CNCCCCOc1ccccc1C1CCCCC1	29309567	JRVWUASQFFSUOM-UHFFFAOYSA-N	261.409	4.113	0	1	CIAF	
CN1C[C@H](c2ccc(/C=C/c3ccccc3)cc2)CCC1=O	29558531	DZSINVCETJXSLF-IHHMQQGQSA-N	291.394	4.193	0	1	CIAF	
Cc1cccc(C)c1-c1cccc(SCCN(C)C)n1	45355187	CCRVVFQJXRBXDH-UHFFFAOYSA-N	286.444	4.019	0	1	CIAF	
CC(=O)CC[C@@H]1C(C(=O)O)=CC[C@H]2C(C)(C)CCC[C@]12C	85647726	XEZFYRLYOQMUJU-RVKKMQEKSA-N	292.419	4.219	0	1	CIAF	
Clc1ccc(/N=c2\ssnc2Cl)cc1Cl	100404635	HVBPILKPUCKSIP-WQLSENKSSA-N	297.619	4.397	0	1	CIAF	
COc1ccc2c(c1)[C@H]1CCCN(CC=C(C)C)[C@H]2C1	169349192	VMPZFTMHWYEODD-KSSFIOAISA-N	271.404	4.286	0	1	CIAF	
O=C(O)c1ccccc1/C=C\c1nc2ccc(Cl)cc2[nH]1	586881783	IKILKXKNTGXSQO-YVMONPNESA-N	298.729	4.085	0	1	CIAF	
Fc1cc2[nH]c(-c3cnc(Cl)s3)nc2cc1Cl	587023879	WCLZTSVIDIQMJS-UHFFFAOYSA-N	288.134	4.132	0	1	CIAF	
CCN(CC)c1c(C)[nH]c2c(C)cc(Cl)cc12	587624753	QPMOAYUXDWVZSK-UHFFFAOYSA-N	250.773	4.284	0	1	CIAF	
Fc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)c(F)c1	587874273	SBPZVUUGNYEUME-UHFFFAOYSA-N	288.228	4.062	0	1	CIAF	
COCC1(c2nc(-c3ccc(C)c(C)c3)cs2)CCC1	587920440	HSBPOCYDKUDYRT-UHFFFAOYSA-N	287.428	4.495	0	1	CIAF	
CC/C(=C\c1nc2cncc(OC)c2[nH]1)c1ccc(C)cc1	587968922	WOQSDZMAFGIXET-UKTHLTGXSA-N	293.370	4.226	0	1	CIAF	
Nc1oc2cnccc2c1Nc1cccc(CC2CCC2)c1	1857770859	BZXYCDXZZHXQCW-UHFFFAOYSA-N	293.370	4.496	0	1	CIAF	
CC(C)[C@H](C)C=C[C@H](C)[C@H]1CCC(=O)[C@]1(C)CCC(=O)O	2356324127	GTKVZLUPHRHIRN-BASYENTBSA-N	294.435	4.321	0	1	CIAF	
Oc1ccc2c(c1CCCSc1ccccc1)CCO2	25973327	LNPGQKLGAJRZHD-UHFFFAOYSA-N	286.396	4.052	0	1	CIAF	
O=C(c1ccco1)N1CC[C@@H]2C[C@H]1c1c(Cl)cccc12	61924122	PGEAULDVHCROPG-MFKMUULPSA-N	287.746	4.008	0	1	CIAF	
C/C=C/c1ccc(O[C@@H](C)C(=O)c2ccc(O)cc2)cc1	212812365	KHCGTBDEZIKXLU-OOPCZODUSA-N	282.339	4.076	0	1	CIAF	
C[C@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@]12CCC(=O)O2	238734042	AQNLWBUTGIPKLD-IXKJSCDLSA-N	264.409	4.325	0	1	CIAF	
COc1cc(C[C@@H](C)[C@H](C)Cc2ccccc2)ccc1O	473151239	OMABVLYCALWNNC-HUUCEWRRSA-N	284.399	4.458	0	1	CIAF	
O=C(O)c1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1	586879661	HHTNGNDTXZORPD-UHFFFAOYSA-N	292.338	4.196	0	1	CIAF	
Oc1ccc(-c2nc3cccc(Cl)c3[nH]2)c(Cl)c1	587053797	IOJCHZPIZHNGCQ-UHFFFAOYSA-N	279.126	4.242	0	1	CIAF	
Cc1ccc2nc(-c3ccc(Cl)nc3F)[nH]c2c1C	587177670	SQSOLUGJILEARA-UHFFFAOYSA-N	275.714	4.034	0	1	CIAF	
Clc1nccc2nc(CC3CCCCCC3)[nH]c12	587959783	AJMSJSZOLMGBEV-UHFFFAOYSA-N	263.772	4.124	0	1	CIAF	
COc1cncc2nc(/C=C(/C)CCC=C(C)C)[nH]c12	587968536	RSFCLXWUYBPFHS-WQLSENKSSA-N	271.364	4.116	0	1	CIAF	
CCc1c(-c2ccccc2)cnc(N)c1-c1ccc(O)cc1	1772617245	CESQHLOYZOMZEG-UHFFFAOYSA-N	290.366	4.266	0	1	CIAF	
CC1CCN(C[C@H](C)COc2ccc(Cl)cc2)CC1	13519893	BFHSZXRJQFTQDS-AWEZNQCLSA-N	281.827	4.087	0	1	CIAF	
Cc1cc(NC2CCCCC2)c2c(ccc3nc[nH]c32)n1	27523497	LMGSLFOZEXBRLT-UHFFFAOYSA-N	280.375	4.164	0	1	CIAF	
CSc1nc2ccccc2nc1-c1ccccc1	196637314	FOOKZNTZWBBTFT-UHFFFAOYSA-N	252.342	4.019	0	1	CIAF	
O=C(C[C@H](O)c1ccccc1)c1ccc2ccccc2c1	211606881	QZSCMFKXDWJHPL-SFHVURJKSA-N	276.335	4.146	0	1	CIAF	
Clc1ccc2nc(-c3[nH]nc(Cl)c3Cl)oc2c1	473111478	ZVCGVXRSDFMHIH-UHFFFAOYSA-N	288.521	4.178	0	1	CIAF	
CCc1ccc2nc(CNc3ccccc3Cl)[nH]c2c1	587062259	PMVYVQIQXPDESS-UHFFFAOYSA-N	285.778	4.391	0	1	CIAF	
C[C@H](N)CCCCCCCCCCC[C@H]1CCCN1	13357805	LNAVQMDAZGLAPG-IRXDYDNUSA-N	268.489	4.377	0	1	CIAF	
COc1cc(CC=C(C)C)c(O)c2c1CCC(C)(C)O2	13460391	WZNPCXJHMNNBAZ-UHFFFAOYSA-N	276.376	4.013	0	1	CIAF	
Cc1ccc(Oc2ccc(Cl)cc2)c(CC(=O)O)c1	28765946	CZHASCLAFCARNW-UHFFFAOYSA-N	276.719	4.068	0	1	CIAF	
c1ccc([C@H]2c3ccccc3N[C@H]3c4cccn4C[C@@H]23)cc1	40899652	UTNUWOHMKDKADH-FFZOFVMBSA-N	286.378	4.417	0	1	CIAF	
C/C(=C1\CC(=O)c2cccn21)c1ccc(Cl)cc1	49051745	AYOHEXRRRJOBCU-UVTDQMKNSA-N	257.720	4.116	0	1	CIAF	
CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C1(C)CC1	84713776	VORQVKICHCDZBT-UHFFFAOYSA-N	277.751	4.050	0	1	CIAF	
Cc1cc(C)cc(Oc2cccc(Cn3ccnc3)c2)c1	95585426	MHJIURMQZKJPSF-UHFFFAOYSA-N	278.355	4.341	0	1	CIAF	
O[C@@]1(C(F)(F)F)c2ccccc2-c2cccc(Cl)c21	144680913	HKQBSXHSDAGPQX-ZDUSSCGKSA-N	284.664	4.119	0	1	CIAF	
C[C@@]12C=Cc3occc3[C@@H]1CC[C@]13C[C@H](O)[C@@H](CC[C@@H]12)C3	194959311	CFQVCHDGVRHXNM-PLPUAGTOSA-N	284.399	4.357	0	1	CIAF	
C/C=C/C=C\CC/C=C/C=C/C(=O)NC[C@@H](C)CC	199614502	BQSJNUCEQQSAKU-CIJIASDJSA-N	261.409	4.174	0	1	CIAF	
Cc1nc2cccc3c2c(c1CCC(F)(F)F)CC3	587210896	YSTDRIZLWYXLBG-UHFFFAOYSA-N	265.278	4.137	0	1	CIAF	
O=C(c1cc(Cl)cnc1Cl)c1coc2ccccc12	587281082	TTYZILYKDMCFEW-UHFFFAOYSA-N	292.121	4.366	0	1	CIAF	
CCC[C@@H](C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587521844	DNBNAKIESRHCCP-PXAZEXFGSA-N	272.388	4.335	0	1	CIAF	
CC(C)CCc1cc(O)cc(NC(=O)C2CCCCC2)c1	1857651706	MYDHEUVKVXMTAG-UHFFFAOYSA-N	289.419	4.500	0	1	CIAF	
CC[C@H](C)C[C@H](C)C=C(C)c1cc(=O)c(C)c(OC)o1	2356826074	HVUSRHCOYOKILZ-RYUDHWBXSA-N	278.392	4.432	0	1	CIAF	
C[C@H](c1ccc(O)cc1)c1cn(C)c2ccccc12	203463332	BLAYSPYHRDRCJP-GFCCVEGCSA-N	251.329	4.036	0	3	CIAF	
Cc1ccccc1-c1nccc(Nc2ccc(F)cc2)n1	4264870	BULZVQCSDXMRMC-UHFFFAOYSA-N	279.318	4.335	0	1	CIAF	
CCc1cccc(C(C)C)c1NC(=O)c1ccccc1N	29324446	IJSCOVBIQUNGJQ-UHFFFAOYSA-N	282.387	4.207	0	1	CIAF	
Fc1ccccc1-c1nsc(-c2ccccc2F)n1	73224108	QGNMWAGPBKAYJX-UHFFFAOYSA-N	274.295	4.150	0	1	CIAF	
O[C@@H](Cn1c2ccccc2c2ccncc21)C1CCCCC1	96319855	MMCCSFCZNUXGJD-IBGZPJMESA-N	294.398	4.131	0	1	CIAF	in-vitro
c1ccc(-n2cnc3cc(Nc4cccnc4)ccc32)cc1	200652235	GFWUFFUUBRPQMH-UHFFFAOYSA-N	286.338	4.164	0	1	CIAF	
O=N/C=C1\N(Cc2ccccc2)C=CN1c1ccc(F)cc1	210392182	VOUGEJBXKNVGCP-SFQUDFHCSA-N	295.317	4.184	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1	586883046	FLBHAYVWDHNZCP-ZVZLLHMNSA-N	284.378	4.478	0	1	CIAF	
Cc1cc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2cc1C	587089774	HKJDUWLDFADNNV-SNVBAGLBSA-N	280.652	4.103	0	1	CIAF	
Cc1cc(C)c2[nH]c(CCc3ccccc3F)nc2c1	587150455	QNLTXSBWWZLDIB-UHFFFAOYSA-N	268.335	4.104	0	1	CIAF	
c1cc2c3c(cc(C[C@H]4C[C@H]5CC[C@H]4C5)nc3c1)CC2	587214827	ZUIAUBKZPPZYKN-DUVNUKRYSA-N	263.384	4.312	0	1	CIAF	
Cc1cc(Cl)cc2c(-n3cccn3)c(C(C)C)[nH]c12	587625975	ASTKPHDRUXLSNO-UHFFFAOYSA-N	273.767	4.439	0	1	CIAF	
Cc1c(-c2ccc(O)c(F)c2)[nH]c2cc(F)ccc12	587634920	VBUIBVBIZMGGTB-UHFFFAOYSA-N	259.255	4.127	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2ccc(CCO)cc2[nH]1	587966343	CMVIJZJBJXDNMG-SDNWHVSQSA-N	284.403	4.247	0	1	CIAF	
CC(C)CSCc1ccc2cc(C(=O)O)ccc2c1	1857556239	UKRSJEPQFDNNCH-UHFFFAOYSA-N	274.385	4.427	0	1	CIAF	
Cc1ccccc1NC(=O)Nc1cc2sccc2n1C	6806708	TVBUTYGANSLIED-UHFFFAOYSA-N	285.372	4.192	0	1	CIAF	
CCC1=C[C@H]2Cc3nc4cccc(F)c4c(N)c3[C@@H](C1)C2	13835509	TUVOGCOVFCKQFT-NEPJUHHUSA-N	282.362	4.342	0	1	CIAF	
CN(CC1CC1)[C@H]1C=C(c2ccccc2)c2ccccc2C1	26274339	LLSZAQGKLRULLS-LJQANCHMSA-N	289.422	4.385	0	1	CIAF	
CN(C)[C@H]1C[C@H](c2ccc(Cl)cc2)c2ccccc21	29479702	ZJFAPZUPMLSMHT-SJORKVTESA-N	271.791	4.478	0	1	CIAF	
CCCCc1cc(NCC)nc(Nc2ccc(F)cc2)n1	45203070	VVKZETZQEQMJNS-UHFFFAOYSA-N	288.370	4.134	0	1	CIAF	
Cc1ccc(-c2cc([C@@H]3C[C@@H]4CC[C@@H]3N4)cnc2Cl)cc1	100060658	GEQUKLIRKGTQOY-ZOBUZTSGSA-N	298.817	4.318	0	1	CIAF	
C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]2CC1	150218840	XSCVDBFFRYSNDD-SRIISGBFSA-N	286.415	4.433	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(Cl)c(F)cc2[nH]1	586887384	GMWYFVZTWISJMT-UHLUBPPHSA-N	252.720	4.259	0	1	CIAF	
FC(F)(F)c1cccc2nc(-c3occ4c3CCC4)[nH]c12	586904991	FQNZJPBRCFVMIB-UHFFFAOYSA-N	292.260	4.330	0	1	CIAF	
Cc1cc2nc(CNc3ccccc3Cl)[nH]c2cc1F	587063006	ZFFWZLITQNBMPE-UHFFFAOYSA-N	289.741	4.276	0	1	CIAF	
COc1cc2[nH]c(-c3ccc(Cl)cc3)nc2cc1F	587069434	KYTLQORVXMSYSN-UHFFFAOYSA-N	276.698	4.031	0	1	CIAF	
FC1(c2nc3ccc4ncccc4c3[nH]2)CCCCC1	587132216	NEQOIEYMKGKXMK-UHFFFAOYSA-N	269.323	4.240	0	1	CIAF	
Cc1ccc(/C=C/c2nc3cc(F)c(F)cc3[nH]2)cc1F	587146434	LUZPWSHCFZDCRA-SNAWJCMRSA-N	288.272	4.459	0	1	CIAF	
Fc1ccc(/C=C/c2nc3cncc(Cl)c3[nH]2)c(F)c1	587148658	JPGYDQWZTJRFEW-DUXPYHPUSA-N	291.688	4.060	0	1	CIAF	
Cc1cc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2cc1F	587160627	DYRYYVVVVLPEKT-OLZOCXBDSA-N	284.309	4.421	0	1	CIAF	
C[C@H]1CC(C)(C)Cc2c1nc1cccc3c1c2CC3	587213006	FMHKPPCBCFRYKB-NSHDSACASA-N	251.373	4.409	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc3ccccc3o1)O2	587411424	JAANLEHLHHHDET-KRWDZBQOSA-N	293.322	4.030	0	1	CIAF	
CCc1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1	587781185	RPGACNAIGACKNA-RMKNXTFCSA-N	292.382	4.355	0	1	CIAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ccccc1	587871907	PLGWZKXPQOMGFN-UHFFFAOYSA-N	282.318	4.077	0	1	CIAF	
CCCc1ccc([C@H]2CC=CC(=O)O2)c2ccccc12	1772627584	YIDMKSVMWCTYJV-QGZVFWFLSA-N	266.340	4.337	0	1	CIAF	
Oc1cccc2ccc(-c3cc4ccccc4[nH]3)nc12	1857752306	IUVSGEGUDCONPJ-UHFFFAOYSA-N	260.296	4.089	0	1	CIAF	
Cc1ccc2c(c1C=CC=CC(=O)O)[C@@H](C)C[C@H](C)C2	2356689338	GCHCATJQYLAKIS-JSGCOSHPSA-N	270.372	4.335	0	1	CIAF	
O=C(Nc1cccc2ccc(O)cc12)Oc1ccccc1	13589054	SFTAYEXZRWGVSP-UHFFFAOYSA-N	279.295	4.156	0	1	CIAF	
CCCCOc1ccc([C@H](CC(=O)O)c2ccccc2)cc1	14978813	XSTJYPVMOMXVNU-GOSISDBHSA-N	298.382	4.472	0	1	CIAF	
c1ccc(CC[C@]2(c3ccc4[nH]ccc4c3)CCNC2)cc1	40379992	IYTYICIRVUHWDC-FQEVSTJZSA-N	290.410	4.032	0	1	CIAF	
Fc1ccc(-c2nc3ccccn3c2-c2cccnc2)cc1	42828024	RCGOLPXZOBWECU-UHFFFAOYSA-N	289.313	4.202	0	1	CIAF	
CCc1cccc2c([C@H](O)c3c[nH]c4ccccc34)c[nH]c12	72132890	HJXALSAIDJFHGT-LJQANCHMSA-N	290.366	4.293	0	1	CIAF	
Fc1ccc(-c2cc(NCc3ccccc3)ncn2)cc1F	82162071	SKGXEARPNSIDIN-UHFFFAOYSA-N	297.308	4.034	0	1	CIAF	
CC(C)=CCN1CC[C@@]2(C)c3ccccc3C[C@H]1[C@@H]2C	100719725	LVXVKULGFQUGIV-ZYSHUDEJSA-N	269.432	4.177	0	1	CIAF	
Cc1cncc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc12	587034113	PBTKOBUJWXXQED-SECBINFHSA-N	283.400	4.120	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@H]1c1cccc(C=O)c1	963228515	LIRVJMLADZIEKC-FOIQADDNSA-N	293.410	4.245	0	1	CIAF	
CC(C)c1ccc2c(c1)CC[C@@H]1C3=C(CC[C@]21C)C(=O)OC3	2356754089	FEUIRXLLMLGHDM-UYAOXDASSA-N	296.410	4.277	0	1	CIAF	
CC[C@@H](C)C[C@@H](C)C=C(C)c1cc(=O)c(C)c(OC)o1	2356826075	HVUSRHCOYOKILZ-VXGBXAGGSA-N	278.392	4.432	0	1	CIAF	
Oc1ccc(-c2cc(-c3cccc(O)c3)cs2)cc1	40393334	JECPEAXUEYTRPA-UHFFFAOYSA-N	268.337	4.493	0	1	CIAF	in-vivo
CC(=O)N1c2ccccc2[C@@H](Nc2ccc(C)cc2)C[C@@H]1C	59223317	BCTUGSMESGXLNG-KSSFIOAISA-N	294.398	4.293	0	1	CIAF	
O=C1c2ccccc2CC[C@H]1C1=Cc2ccccc2CC1	71418573	CCHGZPPHFJLUSO-IBGZPJMESA-N	274.363	4.462	0	1	CIAF	
COc1c(C2CCC2)ccc(-c2cc3cc[nH]c3nn2)c1F	212135083	IJBVCVHJFPPORL-UHFFFAOYSA-N	297.333	4.040	0	1	CIAF	
Cc1ccc(CSCCc2nc3cc(C)cnc3[nH]2)cc1	586970676	IIPAHCYXUJSYJW-UHFFFAOYSA-N	297.427	4.051	0	1	CIAF	
Cc1cncc(C(=O)c2coc3ccc(Cl)cc23)c1	587278177	ICUSZVIEKGBNCM-UHFFFAOYSA-N	271.703	4.021	0	1	CIAF	
O=C1C[C@@]2(CCCC[C@@H]2F)Oc2c1ccc1c2CCCC1	587507581	NMDGBNQQQLZXDM-FUHWJXTLSA-N	288.362	4.182	0	1	CIAF	
CC(C)c1cccc(-n2sc3ccccc3c2=O)c1	1772578265	SOCHTOSTIXUNRJ-UHFFFAOYSA-N	269.369	4.176	0	1	CIAF	
CCCC[C@H](CC)COc1cccc(-c2cnn[nH]2)c1	1857640685	YDGOZDWIUGCQCA-ZDUSSCGKSA-N	273.380	4.067	0	1	CIAF	
C[C@@]12C[C@H]3C=C[C@@H]1C[C@@H]1[C@H](CC14CCCC4)[C@@](O)(C3)C2	2356358572	RNHAXHSIBSSGFG-WRPWXNSMSA-N	272.432	4.310	0	1	CIAF	
CC(=O)O[C@@H](C=C(C)CCC=C(C)C)Cc1ccco1	2356725887	BPWCJTWCEBVEOB-KRWDZBQOSA-N	276.376	4.447	0	1	CIAF	
NC1=NC[C@H](c2ccccc2)N1CCCCC1CCCCC1	13662136	OWCJTQHZMVKDLV-GOSISDBHSA-N	299.462	4.109	0	3	CIAF	
Cc1cc2ccc(C)c(CCC(=O)C(C)C)c2cc1O	13300792	GWIKNMRFHCFVPY-UHFFFAOYSA-N	270.372	4.320	0	1	CIAF	biogenic,in-vitro
CCCC1(CN(C)C)c2ccccc2CCc2ccccc21	26663365	LQTDMRNLNRTSQY-UHFFFAOYSA-N	293.454	4.433	0	1	CIAF	
CC(C)=CCN1CC[C@]2(C)c3ccccc3C[C@H]1[C@@H]2C	26744045	LVXVKULGFQUGIV-SNRMKQJTSA-N	269.432	4.177	0	1	CIAF	
COc1ccccc1/C=C/c1nc(Cl)c2ccccc2n1	49053156	XHTKLMUXNJEALE-ZHACJKMWSA-N	296.757	4.462	0	1	CIAF	
Clc1ccc(-c2ccccc2[C@@H]2CCNC2)cc1	96175936	XFIHWYUMDWSDKP-CYBMUJFWSA-N	257.764	4.084	0	1	CIAF	
NC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)c(Cl)c1	100822664	MQWKAWWKBPNHLR-KJWJVKQFSA-N	270.203	4.082	0	1	CIAF	
CC(=O)c1sc2ncccc2c1-c1ccccc1	299828472	NHXYTMBHYAYFLR-UHFFFAOYSA-N	253.326	4.166	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1	586888424	IVVRPIHOKPSLSV-PWCHPLFNSA-N	270.163	4.168	0	1	CIAF	
Fc1ccc(-c2cc3c4c(cccc4n2)CC3)c(F)c1	587210609	SGVJKNRCDDTFRX-UHFFFAOYSA-N	267.278	4.279	0	1	CIAF	
CCCCC[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446574	ZFQSZQZPBSVYKV-KDOFPFPSSA-N	288.387	4.172	0	1	CIAF	
CCCC/C=C\c1nc2cnc3ccccc3c2[nH]1	587966139	SFJPPHXALARAIP-YHYXMXQVSA-N	251.333	4.315	0	1	CIAF	
COc1cc(OC)c(OC)cc1/C=C1\C=Cc2ccccc21	1730574	RJQDQZJSACRDTL-GXDHUFHOSA-N	294.350	4.280	0	1	CIAF	
Cc1ccc(NC2=N/C(=C/c3ccccc3)C(Cl)=N2)cc1	5553222	IEJNELASGAOHNB-RVDMUPIBSA-N	295.773	4.455	0	1	CIAF	
CC[C@H](c1ccccc1)[C@@H](CC)c1ccc(O)cn1	28456097	MQIGESBPQJLPIV-HZPDHXFCSA-N	255.361	4.475	0	1	CIAF	
CCCCc1ccc(-c2c(C)[nH]c(=O)n2C(C)C)cc1	29128737	VKUYCXNGDBLBCF-UHFFFAOYSA-N	272.392	4.075	0	1	CIAF	
COc1cc(/C=C/c2ccc(S)cc2)cc(OC)c1	64485714	WVVOKPXYRUBUQN-ONEGZZNKSA-N	272.369	4.163	0	1	CIAF	
Brc1cccc2[nH]cc(/C=C/c3cccnc3)c12	72106383	NZQODIPWOKHJBH-VOTSOKGWSA-N	299.171	4.496	0	1	CIAF	
CCCC1(c2nc3cc(Cl)nc(Cl)c3[nH]2)CCC1	586877807	QJXGCDGPOHIASQ-UHFFFAOYSA-N	284.190	4.487	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc3nc(C)ccc3c2[nH]1	586888351	IQSMQRKEWGYKBX-SJCJKPOMSA-N	265.360	4.323	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@H](C)Oc3ccc(F)cc3)nc2c1	587169562	ZKAVMEPWSWBYPK-JTQLQIEISA-N	288.297	4.290	0	1	CIAF	
Fc1c(Cl)cc2nc(C=C3CCC3)[nH]c2c1F	587965713	VPCXIIGRTPPRAU-UHFFFAOYSA-N	254.667	4.062	0	1	CIAF	
CCCCCC=CCC=C[C@H](O)CC[C@@H]1CCCC(=O)O1	2356555441	VLPHJTSSBQZBFD-IRXDYDNUSA-N	294.435	4.306	0	1	CIAF	
CC1(C)[C@@H]2C[C@@H]1CC=C2COC(=O)C=Cc1ccccc1	2356642482	JQKXXCDIJZYTEZ-DLBZAZTESA-N	282.383	4.235	0	1	CIAF	
CN1C=C([C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@@H]32)C=CC1	2356870239	XOTLHKFGRQIHRD-HCXYKTFWSA-N	285.431	4.056	0	1	CIAF	
Cc1ccc([C@H](O)c2nc(-c3ccccc3Cl)c[nH]2)cc1	61902674	FAQDKJBNXMNCPJ-INIZCTEOSA-N	298.773	4.120	0	3	CIAF	
CCc1cccc(NC(=N)Nc2ccc(Cl)cc2)c1	13776026	PJJRXHSDFFRVDH-UHFFFAOYSA-N	273.767	4.361	0	1	CIAF	
CCC(CC)=C(c1cc(Cl)ccc1OC)n1cncn1	28766466	MWYXMQMCSUVTJM-UHFFFAOYSA-N	291.782	4.020	0	1	CIAF	
Cc1c(C)c2ccc(CCc3ccccc3)cc2oc1=O	36471353	JGJJYTJJKXNVSH-UHFFFAOYSA-N	278.351	4.195	0	1	CIAF	
Fc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCCC4)C3)c2c1	38778627	XUQVICPWJMOKDT-GXTWGEPZSA-N	272.367	4.039	0	1	CIAF	
Cc1cc2c(cc1C)Nc1c(c(=O)oc3ccccc13)N2	100250143	GBYDONVKSIAEJB-UHFFFAOYSA-N	278.311	4.210	0	1	CIAF	
Fc1cccc(-c2[nH]ccc3c4ccccc4nc2-3)c1	101465345	ZCHIGONNTDEDFI-UHFFFAOYSA-N	262.287	4.474	0	1	CIAF	
CCC[C@H]1[C@H]2[C@H](F)C[C@@H](C[C@H]1c1ccc(F)cc1)N2C	169305643	IADBQJBYXQKMJN-UUAJXVIYSA-N	279.374	4.140	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2cc(Br)c(F)cc2[nH]1	586890299	OEPSYYDXHDXBNX-CPFSXVBKSA-N	297.171	4.368	0	1	CIAF	
COc1ccc(-c2nc3cccc4c3c(c2C)CC4)c(O)c1	587214611	TVSCMMLRYMQLKS-UHFFFAOYSA-N	291.350	4.023	0	1	CIAF	
Cc1ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2c1	587949988	HQPRHZQCQIZVMD-UHFFFAOYSA-N	296.414	4.357	0	1	CIAF	
Oc1cc(O)cc(/C=C/c2cccc3ccccc23)c1	1772633424	YPJCPMYJTBUEQO-CMDGGOBGSA-N	262.308	4.421	0	1	CIAF	
Cc1nc(Nc2cccc(OC(C)C)c2)c(C)c(C)c1O	1772651855	PMNOZWGUDUVHFG-UHFFFAOYSA-N	286.375	4.243	0	1	CIAF	
CCCC[C@@H](CC)COc1ccc(-c2cnn[nH]2)cc1	1857762820	ILSMUQAKEKHZIK-CYBMUJFWSA-N	273.380	4.067	0	1	CIAF	
CCCCCC=CC=CC(=O)NCCc1ccccc1	2356638553	JDDRCLDJHAZTTI-UHFFFAOYSA-N	271.404	4.038	0	1	CIAF	
c1ccc(C(OCCCc2c[nH]cn2)c2ccccc2)cc1	26147300	LJIRQKCQUPMGIY-UHFFFAOYSA-N	292.382	4.149	0	1	CIAF	
Cc1ccc(-c2cc(C(C)C)c3[nH]c(=O)ccc3c2)c(C)n1	26173832	LQWJTWBVIRQSAA-UHFFFAOYSA-N	292.382	4.330	0	1	CIAF	
CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(F)cc1[C@H]3O	26653506	ZLEPONVOGXLIIX-GOSISDBHSA-N	295.357	4.495	0	1	CIAF	
CC[C@@H](C)c1nc2cc(Cl)c(Cl)cc2n1C	28889978	LJGFVSKIENTFAB-SSDOTTSWSA-N	257.164	4.394	0	1	CIAF	
CCC(=O)N1N=C(c2ccccc2)C[C@@H]1c1ccc(C)cc1	40899852	BWLFWOLXVIYAKY-GOSISDBHSA-N	292.382	4.083	0	1	CIAF	
c1ccc2c(c1)ncn2CC12CC3CC(CC(C3)C1)C2	66103867	VCTVBZGWZQGMHG-UHFFFAOYSA-N	266.388	4.253	0	1	CIAF	
C[C@]12CC[C@@H]3c4cc(F)ccc4CC[C@H]3[C@@H]1CC[C@H]2O	66264147	GWTOYQUFWLAPHJ-CENPHQPOSA-N	274.379	4.043	0	1	CIAF	
CCn1c2ccccc2c2cc[n+](Cc3ccccc3)cc21	96922757	KAWDWRKJPJWIIB-UHFFFAOYSA-N	287.386	4.150	0	1	CIAF	
CCCCC[C@H]1CC[C@@H](OCCc2ccccc2)O1	221021857	ZFBNRWXPZDTTBF-IRXDYDNUSA-N	262.393	4.331	0	1	CIAF	
Clc1ncc([C@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccccc1	253688720	CCCKJPGFLXNAOM-IIAWOOMASA-N	284.790	4.010	0	1	CIAF	
Cc1cc(Cl)cc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c12	586916729	CLWKUVICNQVEJO-UFBFGSQYSA-N	264.756	4.012	0	1	CIAF	
Cc1nc(C2CC2)sc1-c1nc2cccc(C)c2[nH]1	587011441	GJJIQJSMYUARGH-UHFFFAOYSA-N	269.373	4.181	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3)nc2c1	587162401	WQULCFRWUYBWKK-QWHCGFSZSA-N	284.309	4.421	0	1	CIAF	
COc1c(-c2ccccn2)[nH]c2c(C)cc(Cl)cc12	587626249	FHZBTOMEAYIOOY-UHFFFAOYSA-N	272.735	4.200	0	1	CIAF	
CCCCCC(=O)n1nc2cc1Oc1ccc(F)cc1-2	587873683	KGLQYRNWDFVMGX-UHFFFAOYSA-N	274.295	4.015	0	1	CIAF	
c1ccc2oc(-c3csc(N=c4cc[nH]cc4)n3)cc2c1	621429376	SPIWBVFZCHZKNO-UHFFFAOYSA-N	293.351	4.117	0	1	CIAF	
CC(C)CCC(=O)c1ccc2cc(C(=O)O)ccc2c1	1857589684	BVOXJNSXCHTXBF-UHFFFAOYSA-N	270.328	4.157	0	1	CIAF	
CCn1cc(CCCC(=O)NC2CCCC2)c2ccccc21	6782743	KVPYKNSRBSBDDU-UHFFFAOYSA-N	298.430	4.043	0	1	CIAF	
c1ccc(Cn2c(-c3cscn3)nc3ccccc32)cc1	13679472	RWZYJIHLVDIUBB-UHFFFAOYSA-N	291.379	4.208	0	1	CIAF	
Nc1nccc2ccc(NCc3ccc(Cl)cc3)cc12	66166997	JAIABSYQUNVPLG-UHFFFAOYSA-N	283.762	4.083	0	1	CIAF	
CCCCC[C@@H](C)NCc1coc(-c2ccccc2)n1	72183613	VQQHBGXUYKOMPU-CQSZACIVSA-N	272.392	4.400	0	1	CIAF	
OCc1cc2c(o1)c1ccccc1n2Cc1cccc(F)c1	96917218	URBXOFLHMOOJPL-UHFFFAOYSA-N	295.313	4.067	0	1	CIAF	
CCCC(CCC)NC(=O)Nc1ccccc1CC	114427961	ABIJBGYPPXJVJZ-UHFFFAOYSA-N	262.397	4.339	0	1	CIAF	
Cn1c(CNC23CC4CC(CC(C4)C2)C3)cc2ccccc21	146919140	TVAPAXZCYRKODB-UHFFFAOYSA-N	294.442	4.237	0	1	CIAF	
CC(=O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@@H]2CC[C@@H]1C	238731480	GRZIQOGCJOLRQO-FXBSTXGRSA-N	292.419	4.219	0	1	CIAF	
COc1cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1C	586884257	PEELAANLNKYYQG-MNUAXYBXSA-N	296.414	4.348	0	1	CIAF	
Clc1ccnc2[nH]c(CCc3cc4ccccc4o3)nc12	586902970	DIYYUQMHDKQGKL-UHFFFAOYSA-N	297.745	4.143	0	1	CIAF	
Cc1ccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2n1	587084896	IRRXIOUNBQMGDL-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
Cc1ccc(-c2nc3cc(C)cc(F)c3[nH]2)c(F)c1	587146436	LYWVIIFLTKZPEO-UHFFFAOYSA-N	258.271	4.125	0	1	CIAF	
CC[C@@H]1C[C@H](C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587404740	HDELBIFOBQMOMC-AEDCBLDQSA-N	287.403	4.127	0	1	CIAF	
Cc1nc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cs1	587536138	RYRABDNJXAQAGT-INIZCTEOSA-N	299.395	4.037	0	1	CIAF	
Cc1cc(C)cc(OCc2nc3cc(F)cc(F)c3[nH]2)c1	587564343	JEQRUVFZNGWPNA-UHFFFAOYSA-N	288.297	4.037	0	1	CIAF	
CO[C@@H](CCCC=CCCCCCC(C)C)C(=O)O	2356479260	JLTGHGXRJSAWBG-HNNXBMFYSA-N	270.413	4.419	0	1	CIAF	
CC[C@@H](C)C=C(C)C(=O)Oc1c(C)cc(C)c(O)c1C	2356641371	NMNQXZIFJKIZPG-SNVBAGLBSA-N	276.376	4.215	0	1	CIAF	
CC(C)Oc1ccc2c(c1)OC[C@@H]1Cc3ccccc3O[C@H]21	1647759	WPCRGDLWMQNILC-LIRRHRJNSA-N	296.366	4.159	0	1	CIAF	
Clc1ccc(C2=Cc3ccccc3C3=NCCCN23)cc1	13555239	LSZPKCZNAQJIKP-UHFFFAOYSA-N	294.785	4.304	0	1	CIAF	
CCCCC[C@](C)(O)c1cccc(OCc2ccccn2)c1	25986334	JVLDBSMJDUITJV-IBGZPJMESA-N	299.414	4.448	0	1	CIAF	
Cc1ccc2c(c1)C=Cc1cc([C@@H](C)C(=O)O)ccc1O2	26013970	XNVLNFQCBXSGQH-GFCCVEGCSA-N	280.323	4.459	0	1	CIAF	
CCn1ccc2c3c(=O)cc(-c4ccccc4)[nH]c3ccc21	28863680	FTDXLTYIXHTYMX-UHFFFAOYSA-N	288.350	4.170	0	1	CIAF	
OCCCCCCc1ccc(-c2ccccc2)cc1	39152114	SVOHJRSLZWMREV-UHFFFAOYSA-N	254.373	4.449	0	1	CIAF	
CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)[C@@H](C)CC2	299818694	AJIRSMPRRGVXEY-NSHDSACASA-N	293.366	4.045	0	1	CIAF	
CCc1ccc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c2c1	587167879	APOZSCLFVDUWRM-LLVKDONJSA-N	284.334	4.404	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(C)c(C)cc1C)O2	587406104	OWYGJVIJXMQGCH-GOSISDBHSA-N	295.382	4.209	0	1	CIAF	
CC(=O)Oc1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12	587635038	YRZAREMFJKWEDZ-UHFFFAOYSA-N	287.265	4.038	0	1	CIAF	
Cc1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1C	587780773	IFLLXJXODXFTHP-RMKNXTFCSA-N	292.382	4.410	0	1	CIAF	
N/C(=C\c1nc(-c2ccc(F)cc2)cs1)c1ccccc1	587922382	CVPPPYQUEQVWQO-GDNBJRDFSA-N	296.370	4.406	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12CCO[C@H](CC)C2	963238136	ZNVALNBGEHQAKJ-SUMDDJOVSA-N	287.447	4.128	0	1	CIAF	
CCCN(C(C)C)[C@H]1CCc2cccc(OC)c2[C@H]1C	13740171	TUOJMXQKHHHIMU-HOCLYGCPSA-N	275.436	4.234	0	1	CIAF	
CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CC	28568076	BBWJYOVFJGUTSY-YXJHDRRASA-N	275.436	4.180	0	1	CIAF	
[C-]#[N+]c1ccc(C(=O)CSC(=S)SCC)cc1	55662687	QPIANPHZKJPHQY-UHFFFAOYSA-N	281.427	4.191	0	1	CIAF	
CC(C)[C@@H]1N=C(C2CCCCC2)c2ccccc2NC1=O	66156900	ONKKKEUQTQTHEP-INIZCTEOSA-N	284.403	4.033	0	1	CIAF	
Cc1ccc2[nH]c3c(c2c1)CCCc1c[nH]c(=S)nc1-3	82148977	ITYYOQXAVSWYCM-UHFFFAOYSA-N	281.384	4.085	0	1	CIAF	
CCn1c(-c2ccccc2)cc2cc(OC)ccc21	103229024	RSJOYCGGYODQLG-UHFFFAOYSA-N	251.329	4.337	0	1	CIAF	
Cc1cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1F	586884117	NYCIXMXICFSNNN-JWXAPSBJSA-N	284.378	4.478	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(OC(C)C)cc2[nH]1	586889511	LTFMDKSXCLQTOI-WBMJQRKESA-N	258.365	4.254	0	1	CIAF	
Cc1nccc2nc(-c3ccc(-c4nccs4)s3)[nH]c12	587023545	LKWUJBJZVSWPDN-UHFFFAOYSA-N	298.396	4.118	0	1	CIAF	
COc1c(F)ccc(F)c1-c1nc2c(C)ccc(C)c2[nH]1	587132704	JUGCRAPJPSWQDK-UHFFFAOYSA-N	288.297	4.134	0	1	CIAF	
CC[C@@H](C)C[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587444598	WCMCYNOUFSLNRW-OMPKRAJASA-N	288.387	4.028	0	1	CIAF	
COc1cc2c(c(CC=C(C)C)c1OC)C=C(C)OC2	2356715160	DMQOPCMQYIJMRB-UHFFFAOYSA-N	274.360	4.104	0	1	CIAF	
CCc1ccc2c(c1)NC(=O)[C@]2(C)Cc1ccccc1Cl	61908548	ZZIPJQLDXMJDIG-GOSISDBHSA-N	299.801	4.355	0	3	CIAF	
c1ccc(CCc2ccccc2OCc2ccccn2)cc1	36248250	XVQTWFFAIBVICX-UHFFFAOYSA-N	289.378	4.446	0	1	CIAF	in-vivo
Cc1ccc(C2CCNCC2)c(Oc2ccc(F)cc2)c1	45283555	MUPPOMFFBLBAKT-UHFFFAOYSA-N	285.362	4.393	0	1	CIAF	in-vivo
c1ccc2cc(-c3ccnn3-c3ccncc3)ccc2c1	71294277	ARZYOUBGUUXNBX-UHFFFAOYSA-N	271.323	4.088	0	1	CIAF	
O=C(NCc1ccc(-c2ccccc2)cc1)C1CCCC1	95665364	HSLFTHNVVUNAHL-UHFFFAOYSA-N	279.383	4.160	0	1	CIAF	
OCCCCCC[C@@H]1CC[C@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21	102186202	OPEALXSBJSNYAZ-FHXWZAGWSA-N	262.437	4.248	0	1	CIAF	
Cc1c(F)ccc2nc(CCCCc3cccc(O)c3)[nH]c12	586896572	UHZSMEFIHGUPJF-UHFFFAOYSA-N	298.361	4.281	0	1	CIAF	
Cc1cc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2cc1F	587160631	DYRYYVVVVLPEKT-STQMWFEESA-N	284.309	4.421	0	1	CIAF	
CSCC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587531278	HIBZJRPVPZOGKS-KRWDZBQOSA-N	290.428	4.042	0	1	CIAF	
O=C(c1c(-c2ccco2)[nH]c2cc(F)ccc12)C(F)F	587634084	ROELLMQFIZQBEJ-UHFFFAOYSA-N	279.217	4.015	0	1	CIAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(C)cc2[nH]1	587929131	GFJYEZBWCYNSGU-IFXJQAMLSA-N	292.382	4.325	0	1	CIAF	
CC[C@H](C)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587955604	JSUIMCAQASYNSB-LURJTMIESA-N	293.239	4.126	0	1	CIAF	
c1nc(NC2CC2)c2c(C3CCCCC3)csc2n1	1857598129	HFBMKXMGIVCOND-UHFFFAOYSA-N	273.405	4.313	0	1	CIAF	
CN(C)[C@H]1CCc2c(cccc2-c2ccccc2Cl)C1	1911578934	AZNRJSXNHABCQU-AWEZNQCLSA-N	285.818	4.426	0	1	CIAF	
C=CC=CCC=CCC=CCC=CCC[C@@H](O)[C@@H](C)N	2356787193	BGURCEBDLFPFSC-QZTJIDSGSA-N	275.436	4.056	0	1	CIAF	
CC1=C[C@@H]2Cc3nc4cc(C)ccc4c(N)c3[C@H](C1)C2	13799807	CPLWNEHDSYQUBC-QWHCGFSZSA-N	264.372	4.121	0	1	CIAF	
O=C(O)/C(=C\c1c(O)ccc2ccccc12)c1ccccc1	28654525	PLXIIPBBRLFKMA-VBKFSLOCSA-N	290.318	4.171	0	1	CIAF	
O[C@@H]1CCCC1(Cc1ccccc1)Cc1ccccc1	38921067	MSJGQZXPPBXPBA-GOSISDBHSA-N	266.384	4.003	0	1	CIAF	in-vivo
S=C1CCc2cc(-c3cccnc3)cc(Cl)c2N1	40379719	AQLMIGZDTMWOIW-UHFFFAOYSA-N	274.776	4.088	0	1	CIAF	
CC(C)(C)c1cccc(C(=O)OCc2ccc(C=O)cc2)c1	64426704	PHALAMSMMPTZOD-UHFFFAOYSA-N	296.366	4.154	0	1	CIAF	
Cn1ccc2c(N3CCCCC3)cc3c(c21)[C@H]1CC[C@@H]3O1	72138537	WDEXBFCRLFPYHS-JKSUJKDBSA-N	282.387	4.075	0	1	CIAF	
C[C@@]12CCc3occc3[C@H]1CC[C@]13C[C@@H](O)[C@H](CC[C@@H]12)C3	169367555	DOZWNCVBURURSR-MLVOISFUSA-N	286.415	4.277	0	1	CIAF	
CC(C)=CCC/C(C)=C\CNC(=O)CCc1ccccc1	299826332	ZCEWIRZWVZJHNW-VKAVYKQESA-N	285.431	4.428	0	1	CIAF	
Clc1cncc2nc([C@H]3Cc4ccccc4S3)[nH]c12	587042904	OEDSKIVEHNVYSW-GFCCVEGCSA-N	287.775	4.001	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](C)([C@H]1CC1(C)C)CC2=O	587491858	ZSHHFWDDMXHDNV-MAUKXSAKSA-N	288.387	4.115	0	1	CIAF	
Cc1cnc2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc2c1	587968879	HQTCKUZCVBLOCV-VXGBXAGGSA-N	257.381	4.196	0	1	CIAF	
COC(=O)c1cccc2nc(/C=C(\C)C3CCCCC3)[nH]c12	587969282	XRBWUCXBVULEBJ-VAWYXSNFSA-N	298.386	4.333	0	1	CIAF	
CC(C)(C)C(C)(C)OC(=O)C(C(F)(F)F)C(F)(F)F	3188885	OKYAFTPIFYJKMU-UHFFFAOYSA-N	294.235	4.095	0	1	CIAF	biogenic
CCCCCN1CCC(COCc2ccc(F)cc2)CC1	13730138	UFCJKZJIFJHWCB-UHFFFAOYSA-N	293.426	4.245	0	1	CIAF	
c1ccc(-c2cnc3cc4c(cc3c2)[C@H]2CNC[C@@H]4C2)cc1	28527971	XHYZRGYNDDTAST-SJORKVTESA-N	286.378	4.076	0	1	CIAF	
CC(=O)OC1[C@@]2(C)CCC[C@@]1(C)[C@@H]1CC(C)(C)C[C@H]12	100781958	UMESJHMLICGCDG-OMNBBPDLSA-N	264.409	4.181	0	1	CIAF	endogenous,in-man
CC(C)Cc1csc(N)c1C(=O)c1ccc(Cl)cc1	103228552	XGHFUFBFJTWYRG-UHFFFAOYSA-N	293.819	4.413	0	1	CIAF	
Cc1cc(C)c2cc(C(=O)N[C@@H]3CCCC[C@@H]3C)n(C)c2c1	103288735	GQVHPELZCDYZBE-XJKSGUPXSA-N	298.430	4.104	0	1	CIAF	
CCCN(C)[C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@@H]1C2	169372706	CNLRPQVMVRVNLA-KYJSFNMBSA-N	255.405	4.210	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1	586886802	DBTFSIZOCJAXBY-NOZJJQNGSA-N	268.282	4.485	0	1	CIAF	
Cc1cccc2nc(-c3ccc(N)cc3C(F)(F)F)[nH]c12	587095923	ZGDCUYOOSBGFND-UHFFFAOYSA-N	291.276	4.139	0	1	CIAF	
Fc1ccc(/C=C\c2nc3ccccc3[nH]2)c(F)c1	587148938	BVHHQFNTNGAQEY-VURMDHGXSA-N	256.255	4.012	0	1	CIAF	
CCn1cccc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587514402	XPPWUDFBXNUZCH-GOSISDBHSA-N	295.382	4.093	0	1	CIAF	
FC(F)(F)Oc1ccc2nc(C=C3CCC3)[nH]c2c1	587965109	NQBVXSUXLHPJEC-UHFFFAOYSA-N	268.238	4.029	0	1	CIAF	
CC[C@@]1(/C=C/c2ccc(C)cc2)NCCc2c(C)ccnc21	963069484	MWVFIDXNBNAQAW-JTPHSUOKSA-N	292.426	4.163	0	1	CIAF	
Cc1ccc(CN[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)s1	1857747291	VXPQXHDIEVVLKB-RJZRQDKASA-N	263.450	4.217	0	1	CIAF	
CCCCCCOC[C@H](CCC1CCCC1)C(=O)O	1911572533	CEYVELFPXLJWBB-HNNXBMFYSA-N	270.413	4.255	0	1	CIAF	
Cc1cc(O)cc2c1CC[C@@H](C)[C@]2(C)CC(=O)c1ccoc1	1911586241	HDUSLHONSBCZEF-YJYMSZOUSA-N	298.382	4.407	0	1	CIAF	
Cc1cc(C)c2c(c1)OC(=O)C[C@H]2c1ccccc1C	13814204	GVEQNAXOCLZYPZ-HNNXBMFYSA-N	266.340	4.053	0	3	CIAF	
CNCC[C@@H](Oc1cccc2ccccc12)c1ccco1	13588086	GOZODOHXYHQNFU-GOSISDBHSA-N	281.355	4.162	0	1	CIAF	
Cc1ccc(C(=O)[C@H]2CCCc3c(C)ccnc32)cc1	13602687	VBWYYWWXGWNWSL-INIZCTEOSA-N	265.356	4.001	0	1	CIAF	
CCCNCc1ccccc1Sc1ccc(C)cc1N	13642316	GZRLZFDDKKLOGM-UHFFFAOYSA-N	286.444	4.228	0	1	CIAF	
CCCN(CCC)[C@H]1C=Cc2c(OC)cccc2[C@H]1C	14953308	YNNTVNSZMGTKJL-PBHICJAKSA-N	273.420	4.316	0	1	CIAF	in-vitro
CC(C)(C)c1cc(/C=C\C(=O)O)c(O)c(C(C)(C)C)c1	28654512	FCVBGSCSWVZELH-FPLPWBNLSA-N	276.376	4.085	0	1	CIAF	
Oc1ccc([C@H]2Oc3ccccc3[C@H]3CCC[C@H]32)cc1	28821980	KUGZPMBUEPNCPY-QGPMSJSTSA-N	266.340	4.410	0	1	CIAF	
C[C@@H](c1ccc(N(C)C)cc1)c1ccnc2ccccc12	38142107	WFSYYJVTNPOELZ-AWEZNQCLSA-N	276.383	4.453	0	1	CIAF	
CCOCCCNc1cc(-c2ccc(C(C)C)cc2)ncn1	82160358	NWRMMRXXDPRDCK-UHFFFAOYSA-N	299.418	4.106	0	1	CIAF	
Cc1ncnc(N[C@@H](CC(C)(C)C)c2cccnc2)c1C	91504721	QETWWNRBLYMRTR-HNNXBMFYSA-N	284.407	4.078	0	1	CIAF	
c1ccc2c(c1)[C@@H]1[C@H]3CCC[C@@H]3[C@@H]2N2CCCC[C@@H]12	169298685	AZVQKVODWGHOBA-OGCZYDBJSA-N	253.389	4.109	0	1	CIAF	
C1=C(c2cccnc2)C[C@@H]2CC[C@@H]1CN2Cc1ccccc1	169363354	CRKOAXCURNCJRQ-PXNSSMCTSA-N	290.410	4.150	0	1	CIAF	
O=C(c1ccco1)c1c(C(F)(F)F)[nH]c2cc(F)ccc12	587633817	NDGNPNYQFQWGFP-UHFFFAOYSA-N	297.207	4.150	0	1	CIAF	
COc1cccc(C)c1-c1nc2ccc(OC(C)C)cc2[nH]1	587786242	JIXHPCYGQKOTPO-UHFFFAOYSA-N	296.370	4.334	0	1	CIAF	
CC(=O)O[C@@H]1CC[C@](C)([C@@H]2CC=C(C)CC2)OC1(C)C	2356606464	QWSCZGKEUAMOLU-BFYDXBDKSA-N	280.408	4.012	0	1	CIAF	
Cc1ccccc1-c1c[nH]c([C@H](O)c2cccc(C)c2C)n1	61903401	FGRNBUSUGHKRLV-GOSISDBHSA-N	292.382	4.084	0	3	CIAF	
COc1c2cccc(C)c2c(C)c2c(COC(C)=O)coc12	13300512	QZKFLEVSBJRTEL-UHFFFAOYSA-N	298.338	4.275	0	1	CIAF	
Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2c2cc(C)no2)N3C)cc1	13532678	JWOFBAPJYPWTNI-FAJBIJEISA-N	296.414	4.025	0	1	CIAF	
CC(=O)Oc1ccccc1SC1CCCCCC1	13782098	OZQNSXYHTSCAGG-UHFFFAOYSA-N	264.390	4.427	0	1	CIAF	
C=Cc1nccc2c1[nH]c1cc(Br)ccc12	14829565	NGUUMPOEQGEUOE-UHFFFAOYSA-N	273.133	4.122	0	1	CIAF	
CC[C@@H](NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1	45245562	JYBXLCIZWPNCMU-GFCCVEGCSA-N	288.218	4.343	0	1	CIAF	in-vivo
C[C@@]1(c2ccccc2)CC(CCc2ccccc2)=NO1	49072524	VNXPGUGQXFYHAW-SFHVURJKSA-N	265.356	4.311	0	1	CIAF	
CCc1cccc2c1-c1ccccc1[C@@]2(O)C(F)(F)F	143400793	RLBVZBFOTNDZQA-HNNXBMFYSA-N	278.273	4.028	0	1	CIAF	
C[C@]12c3ccccc3[C@@H]([C@@H]3CCC[C@@H]31)N1CCCC[C@@H]12	169359306	PYEGEVOUDUTFPP-XXQMMXQMSA-N	267.416	4.283	0	1	CIAF	
FC(F)(F)c1cccnc1-c1nc2cccc(Cl)c2[nH]1	587108121	HNDLZGURGJBNAQ-UHFFFAOYSA-N	297.667	4.297	0	1	CIAF	
CC(=O)c1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12	587627930	FZROKRURIMWCNG-UHFFFAOYSA-N	279.620	4.182	0	1	CIAF	
CC(=O)O[C@H]1[C@@H]2[C@@H]3CC[C@]1(C)[C@@]3(C)CC[C@@H]2C(C)C	2356640110	PGUZTNNGUYXANF-NQCBRMCBSA-N	264.409	4.037	0	1	CIAF	
COc1cc2c(c3ccoc13)O[C@H](c1ccccc1)CC2=O	13462354	UFIKASAICBBABY-HNNXBMFYSA-N	294.306	4.148	0	1	CIAF	
CCC(=O)[C@@H]1[C@@H](c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2	29312929	OLNNUDMXMOFMLE-JRBPQWBISA-N	293.410	4.043	0	1	CIAF	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@@]12C	40718752	SQWBBFUHZKCYCT-WTGUMLROSA-N	298.426	4.398	0	1	CIAF	
Cn1cc(-c2ccncc2)c2ccc(Br)cc21	40763410	FSWMKLCDACNCRN-UHFFFAOYSA-N	287.160	4.003	0	1	CIAF	in-vivo
O=c1sn(-c2csc3ccccc23)c2ccccc12	45167365	FUHOYYGKCJHOFZ-UHFFFAOYSA-N	283.377	4.267	0	1	CIAF	
CC(C)N(C)Cc1coc(-c2ccc(C(C)(C)C)cc2)n1	72180529	OEKNQWZIIXWMGP-UHFFFAOYSA-N	286.419	4.479	0	1	CIAF	
C=Cc1c(C)c(O)cc2c1CC[C@@H]1[C@H](C)C(=O)CC[C@@]21C	95099532	YEGBZHQZRCFJIQ-IOHHAYIISA-N	284.399	4.163	0	1	CIAF	biogenic,in-vitro
Cc1cc(Cl)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	116909897	FLHRCPUVQJYYLW-CQSZACIVSA-N	298.691	4.427	0	1	CIAF	
c1ccc2c(c1)[C@H]1[C@@H]3CCCC[C@@H]3[C@H]2N2CCCC[C@H]12	253992095	QEJMRCZGZHIZSC-XXQMMXQMSA-N	267.416	4.499	0	1	CIAF	
Cc1cnc2nc(-c3ccc(C4CCC4)cc3)[nH]c2c1	586880591	NFMCKHQDXYAOSE-UHFFFAOYSA-N	263.344	4.201	0	1	CIAF	
Cc1ccc2nc([C@H](C)SCc3ccccc3)[nH]c2n1	586961116	FRTRYWUTFMKTGM-LBPRGKRZSA-N	283.400	4.261	0	1	CIAF	
Cc1nc(-c2c[nH]cc2-c2nc3cccc(C)c3[nH]2)cs1	587021821	RVHAFRFORAUAKC-UHFFFAOYSA-N	294.383	4.298	0	1	CIAF	
Fc1cc2nc(/C=C\c3ccsc3)[nH]c2cc1F	587025974	PTFBBZJKPLWPCG-UPHRSURJSA-N	262.284	4.073	0	1	CIAF	
CCC[C@H]1CCCC[C@]12CC(=O)c1cc(C)cc(N)c1O2	587406863	WKQZXJBQQACXTQ-UGSOOPFHSA-N	287.403	4.272	0	1	CIAF	
CCOc1ccccc1OCc1nc2cc(C)cc(C)c2[nH]1	587780036	KVZXRYLLEODASK-UHFFFAOYSA-N	296.370	4.157	0	1	CIAF	
COc1cccc(Cc2nc3cccc(C(C)(C)C)c3[nH]2)c1	587931434	PSUXDEDVXSMRQG-UHFFFAOYSA-N	294.398	4.460	0	1	CIAF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccc(O)cc3[nH]2)C1	587970123	ZAHQTMPBPYSYSI-GHMZBOCLSA-N	258.365	4.198	0	1	CIAF	
C[C@@H]1CC[C@H](CCCCCCCCCO)N2CCC[C@@H]12	2356648259	UQQQJJFFLGEZOH-SQNIBIBYSA-N	281.484	4.362	0	1	CIAF	
c1ccc([C@H]2CO[C@@]3(CCCN[C@H]3c3ccccc3)C2)cc1	26657560	WJRYRJACQITXQC-AABGKKOBSA-N	293.410	4.054	0	1	CIAF	in-vivo
CN(C)[C@@H]1C[C@H](c2ccc(F)cc2)c2ccc(F)cc21	29481331	JOESEFFNJUCYQM-NVXWUHKLSA-N	273.326	4.103	0	1	CIAF	
COc1ccc(-c2ccc([C@@H](C)n3ccnc3)cc2)cc1	43076474	XDAXHHURBBLOEP-CQSZACIVSA-N	278.355	4.168	0	1	CIAF	
c1cn([C@H](c2ccc(-c3ccsc3)nc2)C2CC2)cn1	96282887	KIMDFMHBHQIIJZ-INIZCTEOSA-N	281.384	4.006	0	1	CIAF	
O=C(O)CCCCC[C@@H]1CC[C@@H]2[C@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21	102184756	AYMKDPCMEDAVJJ-FPBNXAKDSA-N	276.420	4.340	0	1	CIAF	
[C-]#[N+]c1ccccc1CP(=O)(OCC)OCC	138976212	NNXBQIRLYGBQTP-UHFFFAOYSA-N	253.238	4.003	0	1	CIAF	
FC(F)(F)c1cc2nc(-c3ccoc3C3CC3)[nH]c2cn1	586902324	YAYIASDGJVJUAK-UHFFFAOYSA-N	293.248	4.114	0	1	CIAF	
Oc1nccc2nc(-c3cccc(-c4ccsc4)c3)[nH]c12	587027050	NHXZYOKMYZEXHA-UHFFFAOYSA-N	293.351	4.059	0	1	CIAF	
Cc1ccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2c1C	587059809	XQUCVWYHOAAHCT-AWEZNQCLSA-N	299.805	4.076	0	1	CIAF	
Cc1ccc(C)c(Cc2nc3cc(C)cc(F)c3[nH]2)c1	587959257	OYVUOQOHNNLJHW-UHFFFAOYSA-N	268.335	4.218	0	1	CIAF	
CC(=CCl)CC=CC=CCC[C@H]1CC=CC(=O)O1	2356396162	CEOONFMQXSOFRK-AWEZNQCLSA-N	266.768	4.283	0	1	CIAF	
CC(C)c1ccc2c(c1)CC[C@@H]1C3=C(CC[C@@]21C)C(=O)OC3	2356754088	FEUIRXLLMLGHDM-QUCCMNQESA-N	296.410	4.277	0	1	CIAF	
CCCN(C)[C@@H]1C(c2ccccc2)=C[C@H]2CC[C@@H]1C2	27704262	CNLRPQVMVRVNLA-LESCRADOSA-N	255.405	4.210	0	1	CIAF	
CC(=O)C[C@@]1(C)CC[C@@H]2[C@H](CC[C@H]3C[C@H](O)CC[C@@]32C)C1	27717151	RYPAWULVVGKFEC-VUQDICHWSA-N	292.463	4.349	0	1	CIAF	
C[C@H](CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@H]13	59778604	LJYDKYKZGGROIV-SDCOAXJVSA-N	262.437	4.414	0	1	CIAF	in-vitro
Clc1ccc(-c2ccccc2Cl)cc1OC1CNC1	96175891	CHOHXKVUUPDEED-UHFFFAOYSA-N	294.181	4.011	0	1	CIAF	
CC(C)COC(=O)c1cccc2c1-c1ccccc1[C@@H]2N=O	169687858	IZTUXQCHDRJIEU-KRWDZBQOSA-N	295.338	4.336	0	1	CIAF	
Cc1sc2c(Cl)cccc2c1[C@H]1C=CNC=N1	205565742	XGHLRCFBPVFIOO-LLVKDONJSA-N	262.765	4.049	0	1	CIAF	
Fc1ccc(/C=C\c2nc3c(Cl)ccnc3[nH]2)c(F)c1	587150252	QXKNHTQSTQDWAN-RQOWECAXSA-N	291.688	4.060	0	1	CIAF	
C[C@H](c1ccc(N(C)C)cc1)c1nc2ccc(Cl)cc2[nH]1	587195758	MDXWYYZGTAJAGW-LLVKDONJSA-N	299.805	4.434	0	1	CIAF	
O=Cc1ccc(/C=C\c2cc3c4c(cccc4n2)CC3)cc1	587214011	NABSBFDRKSDGHD-FLIBITNWSA-N	285.346	4.316	0	1	CIAF	
CC[C@@H](C)[C@@H]1Cc2nc3cccc4c3c(c2C1)CC4	587216117	ZOJPGJYJQDWSSK-YPMHNXCESA-N	251.373	4.094	0	1	CIAF	
CCC1(CC)CC(=O)c2ccc3c(c2O1)CCCC3	587521852	GPPIRIQWVRVSCV-UHFFFAOYSA-N	258.361	4.089	0	1	CIAF	
COc1ccc(-c2[nH]c3cc(F)ccc3c2CN(C)C)cc1	587634783	FCRQZUAEGFDWCL-UHFFFAOYSA-N	298.361	4.044	0	1	CIAF	
Fc1ccc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)cc1	963103782	LOOYIPXHEHCDRW-SJLPKXTDSA-N	285.337	4.075	0	1	CIAF	
CC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C	13742496	JTJFHBTZULUOQN-CAOSSQGBSA-N	263.812	4.316	0	1	CIAF	
CCCNc1c(C)nc2c(OCc3ccccc3)cccn12	26171088	IXJBUMVUEXPQNW-UHFFFAOYSA-N	295.386	4.044	0	1	CIAF	
CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)O	29317210	XOZFEXQTABKHCK-DIKQUNAJSA-N	282.424	4.019	0	1	CIAF	
CCc1nc2c(/C=C\c3ccccc3)cccn2c1C	29410750	SQGXCBDQXMNZJS-QXMHVHEDSA-N	262.356	4.376	0	1	CIAF	
COc1ccc(-c2ccc([C@H](C)n3ccnc3)cc2)cc1	43076471	XDAXHHURBBLOEP-AWEZNQCLSA-N	278.355	4.168	0	1	CIAF	
CC(C)(C)c1cc(Cn2ccnc2)cc(C(C)(C)C)c1O	45323923	FEDKNPFKYFCOIB-UHFFFAOYSA-N	286.419	4.232	0	1	CIAF	
C1=C(c2cccnc2-c2ccccc2)[C@@H]2CC[C@@H](CC1)N2	100034478	ULJPZVLIHRAUKR-QAPCUYQASA-N	276.383	4.046	0	1	CIAF	
CC(C)(C)[C@H]1CC[P@](=O)(c2ccccc2)CC1	103132747	GJQJOUVXPNFRTE-XFHMXUHZSA-N	250.322	4.131	0	1	CIAF	
CN1C=NC[C@@H]1C12C[C@H]3C[C@@H](CC(C4CCCC4)(C3)C1)C2	169328275	CQUFLGKSAUGNCG-JASNYYMHSA-N	286.463	4.106	0	1	CIAF	
O=C(O)CCCCC[C@H]1CC[C@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1	231930443	AYMKDPCMEDAVJJ-KZYOEITFSA-N	276.420	4.340	0	1	CIAF	
Cc1ccc2[nH]c(-c3oc4c(c3C)[C@H](O)CCC4)nc2c1C	586905255	ILUHUCVGDLKRFR-CYBMUJFWSA-N	296.370	4.118	0	1	CIAF	
CC[C@H]1OCCC[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3	586914507	WDEOCTXBXQAVMB-GDBMZVCRSA-N	284.403	4.114	0	1	CIAF	
CSc1ccc2nc(-c3ccc(F)c(F)c3)[nH]c2c1	587145333	KYIADLCDYPPMSZ-UHFFFAOYSA-N	276.311	4.230	0	1	CIAF	
Cc1cc2nc(-c3ccc(CN=O)cc3)[nH]c2cc1C	587190608	PQBZWBDHTHNTMN-UHFFFAOYSA-N	265.316	4.113	0	1	CIAF	
Cc1ccc(C)c(Cc2nc3cc(C)c(F)cc3[nH]2)c1	587958710	HOJZAFIWTCHKON-UHFFFAOYSA-N	268.335	4.218	0	1	CIAF	
CC[C@]1(CC(C)=O)NCCc2cccc(-c3ccccc3)c21	962672348	WRXIFUUSJXLREJ-HXUWFJFHSA-N	293.410	4.084	0	1	CIAF	
CC(=O)N(Cc1ccco1)C[C@@H]1[C@H](C)CC(C)=C(C)[C@@H]1C	4023744	HMICBVNADTYEPS-QIIPPGSGSA-N	289.419	4.257	0	1	CIAF	biogenic
CCc1c(CN2C[C@@H](C)C[C@@H](C)C2)csc1C	6895157	PBEVUOIASVFWMT-TXEJJXNPSA-N	251.439	4.097	0	1	CIAF	
CC1(C)c2cc(O)ccc2CC[C@@H]1N(CC1CC1)CC1CC1	13583907	IXNMCLDWMKGBKR-IBGZPJMESA-N	299.458	4.107	0	1	CIAF	
c1cc(C2=NCCc3c2[nH]c2ccccc32)c2cccnc2c1	14684933	QSZTVPZYURJCMP-UHFFFAOYSA-N	297.361	4.110	0	1	CIAF	
Oc1ccc(CC[C@H](O)CC/C=C/c2ccccc2)cc1	15112781	PXPIJNMPDAFWSF-SBLNNXNXSA-N	282.383	4.179	0	1	CIAF	endogenous,in-man
Cc1cc2c(cc1O)C=C1CCCC(C)(C)[C@H]1CC2=O	15214585	DRRALZQVEDXTQU-HNNXBMFYSA-N	270.372	4.497	0	1	CIAF	
CNC1CCC2(CC1)O[C@@H](c1ccccc1)c1ccccc12	27705120	MNOALQPMPXJQJD-AJPWXKBRSA-N	293.410	4.164	0	1	CIAF	
c1ccc(-c2nnc(-c3nsc4ccccc34)s2)cc1	29331923	UQGREVZTIOYATB-UHFFFAOYSA-N	295.392	4.482	0	1	CIAF	
CC[C@@H](c1ccc(-c2ccc(O)cc2)cc1F)n1ccnc1	43023268	CWQQYYPTLDTTMH-SFHVURJKSA-N	296.345	4.394	0	1	CIAF	
C[C@H](N)C1(c2ccc3ccccc3c2)CCCCC1	66112419	GXDMUUDAPHURSU-AWEZNQCLSA-N	253.389	4.389	0	1	CIAF	
C[C@H]1CCc2cccc(NC(=O)c3cccnc3Cl)c21	103177256	WXMYXPGJUFJAIO-JTQLQIEISA-N	286.762	4.037	0	1	CIAF	
C[C@@H]1CC[C@@H]2[C@H](CC[C@]3(C)[C@H](O)CC[C@H]23)C1(C)C	169366332	GQKPWPHLHCHZMJ-QWCKYMPWSA-N	250.426	4.246	0	1	CIAF	
CC(C)=CCC[C@H](C)C[C@@H]1CC(=O)c2cc(O)ccc2O1	299840633	VULWUTJWJMZERW-DZGCQCFKSA-N	288.387	4.499	0	1	CIAF	
Fc1cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1F	586886008	YOJGEKMLMGNKBD-BHGXRVDKSA-N	288.341	4.309	0	1	CIAF	
CCCCC1CCC(c2nc3cnc(Cl)[nH]c-3n2)CC1	586886680	CPXWSDNFKHTLSU-UHFFFAOYSA-N	292.814	4.422	0	1	CIAF	
Cc1c(-c2ccccc2F)nc2cccc3c2c1CC3	587214044	VKHDSICNFJODTN-UHFFFAOYSA-N	263.315	4.448	0	1	CIAF	
CC1=C(C)C[C@](C)([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	587405437	LELORAAJMSFPLZ-PKOBYXMFSA-N	299.414	4.438	0	1	CIAF	
CCc1c(-c2ncccc2C)[nH]c2cc(F)ccc12	587637252	YQROGISWORMRRJ-UHFFFAOYSA-N	254.308	4.240	0	1	CIAF	
COc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1	1659638	SHXGWEUTKFRNPP-UHFFFAOYSA-N	273.719	4.081	0	1	CIAF	
c1ccc(-c2nn3cccnc3c2-c2ccccc2)cc1	13585038	UTMJCSNCYLKOLD-UHFFFAOYSA-N	271.323	4.063	0	1	CIAF	
Clc1ccc2c(c1)C/C(=C/c1ccccc1)CO2	43059680	MNOKFMBPMUBRGT-JYRVWZFOSA-N	256.732	4.359	0	1	CIAF	
CN(C)CC1(c2ccc(Cl)c(F)c2)CCCCC1	66074046	FFPZKPBDKMJMOH-UHFFFAOYSA-N	269.791	4.243	0	1	CIAF	
CN(C)CC1(c2ccc(Cl)cc2)CCCCC1	66098829	UFFRBOMGNQGCAY-UHFFFAOYSA-N	251.801	4.104	0	1	CIAF	
Cc1ccc(Nc2cc(-c3ccccc3)oc(=O)c2)cc1	71317815	JQUKCXSOXZVTTB-UHFFFAOYSA-N	277.323	4.359	0	1	CIAF	
Cc1cccc2sc(NC(=O)Oc3ccccc3)nc12	98082292	LZSQHBXVLFJPJP-UHFFFAOYSA-N	284.340	4.216	0	1	CIAF	
Oc1ccc(O)c([C@@]2(c3ccccc3)C[C@@H]3CC[C@@H]2C3)c1	101141822	RBURFIVZIQBDSJ-ZXYWRSMDSA-N	280.367	4.204	0	1	CIAF	
CC(C)=CCN1CC[C@]2(C)c3cc(F)ccc3C[C@@H]1[C@H]2C	195309499	SHBWFWVQWMKEMZ-ZMYBRWDISA-N	287.422	4.316	0	1	CIAF	
Cc1nc(N(C)c2ccc3occc3c2)c2cc(C)oc2n1	299869818	VJPNHYPQDUWYAM-UHFFFAOYSA-N	293.326	4.354	0	1	CIAF	
Clc1ccc2ccn(Cc3nc4ccccc4[nH]3)c2c1	587081132	SXJWPMSETLVXGX-UHFFFAOYSA-N	281.746	4.219	0	1	CIAF	
CC[C@@H](C)[C@H]1CCc2nc3cccc4c3c(c21)CC4	587214856	DZQFTNHQNCSWFQ-DGCLKSJQSA-N	251.373	4.409	0	1	CIAF	
CN(C)c1cccc(C(=O)c2coc3ccc(Cl)cc23)c1	587278429	MXLJWKZUUWHEJZ-UHFFFAOYSA-N	299.757	4.383	0	1	CIAF	
CC/C=C\CCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587404887	HEUAPGLJPJIRCK-ZRUQZJFASA-N	287.403	4.438	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H](C1CCCCC1)CC2=O	587481571	MVKCUYYOPMLXLU-KRWDZBQOSA-N	288.387	4.259	0	1	CIAF	
CCc1nccn1-c1c(C)[nH]c2ccc(F)c(Cl)c12	587631721	JSKGZIAGTIBGLD-UHFFFAOYSA-N	277.730	4.017	0	1	CIAF	
CC(C)c1n[nH]c2c(Nc3ccccc3)nc(Cl)cc12	1772613796	WBWMSLMIFXTRQP-UHFFFAOYSA-N	286.766	4.478	0	1	CIAF	
CCCC[C@@H](CC)COc1cccc(-c2cn(C)nn2)c1	1857762244	VJAMLNMDNRNSEO-CQSZACIVSA-N	287.407	4.077	0	1	CIAF	
C=CC(C)=CCCC(C)=Cc1cc(C(=O)OC)co1	2356448885	SOGGMEVKELOHJA-UHFFFAOYSA-N	260.333	4.382	0	1	CIAF	
Fc1ccccc1-c1noc(Nc2ccc(Cl)cc2)n1	9726754	LTFKTUYSOIEDEE-UHFFFAOYSA-N	289.697	4.273	0	1	CIAF	
CC(=O)C[C@@]1(C)CC[C@@H]2[C@@H](CC[C@H]3C[C@H](O)CC[C@@]32C)C1	27717144	RYPAWULVVGKFEC-UIWVKPTASA-N	292.463	4.349	0	1	CIAF	
Cc1cccc(CNCc2coc(-c3cccc(F)c3)n2)c1	72184779	ODCLIPORRNCSEU-UHFFFAOYSA-N	296.345	4.079	0	1	CIAF	
CSc1ccc(N(C)c2nc(C)nc3c2C[C@@H](C)C3)cc1	96934242	SKBDOPVMGIUFFJ-LLVKDONJSA-N	299.443	4.010	0	1	CIAF	
c1ccc2c3c([nH]c2c1)SC(NC1CCCCC1)=NC3	96938442	FSDSXDZOSDMGGO-UHFFFAOYSA-N	285.416	4.052	0	1	CIAF	
Cc1cnc2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc2c1	587131485	KHHVOPJLKBUFAZ-UHFFFAOYSA-N	299.324	4.148	0	1	CIAF	
CCc1nc2cccc3c2c(c1CCC(C)C)CC3	587214157	PKHQXMSUDIOARB-UHFFFAOYSA-N	253.389	4.484	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cc(C)ccc1C)O2	587405778	NACONTDOZVDBQM-LJQANCHMSA-N	295.382	4.075	0	1	CIAF	
COc1cccc(Cc2nc3ccc(C(C)(C)C)cc3[nH]2)c1	587929928	ARGNNPNRFQRBPC-UHFFFAOYSA-N	294.398	4.460	0	1	CIAF	
Fc1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1	587961794	UUDFNGPDOXTBHH-JSGCOSHPSA-N	266.319	4.048	0	1	CIAF	
Fc1cccc2c1[C@H]([C@@H]1CC=CCC1)N1CCC[C@H]1C2	963086707	BWKWORGMHDUWBM-XUWXXGDYSA-N	271.379	4.244	0	1	CIAF	
O=C(O)c1ccc(NCCCc2ccc(Cl)cc2)cc1	29205401	ZNEFGWKIWCVYPY-UHFFFAOYSA-N	289.762	4.083	0	1	CIAF	
C=C1C[C@@]2(C)C(=CC1=O)CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	34058607	KNDVUJIQAHBHEY-UKSSEWCLSA-N	298.426	4.254	0	1	CIAF	
Fc1cc(F)cc(CNc2cc(-c3ccccc3)ncn2)c1	82160278	JHSJCCLKTCAKOE-UHFFFAOYSA-N	297.308	4.034	0	1	CIAF	
O=C1c2ccccc2CC[C@H]1c1cc2c3c(cccc3n1)CC2	587214979	HEVKUZGBGFQRCT-KRWDZBQOSA-N	299.373	4.246	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2cccc(F)c2[nH]1	587954579	AWNQDRFXFSAHTG-UHFFFAOYSA-N	268.335	4.336	0	1	CIAF	
CCc1ccc(/C=C/c2cc(OC)c(OC)c(OC)c2)cc1	13456769	ATPLLJHVRJWGIN-ZHACJKMWSA-N	298.382	4.445	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CNCC(=O)O	26821915	UBPYURVBGYKXRD-XGGJEREUSA-N	279.424	4.080	0	1	CIAF	
Oc1ccc2c(c1)[C@H]1CCCN(CCc3ccccc3)[C@@H]2C1	27523180	XUJDEWVXHYPTFL-OXJNMPFZSA-N	293.410	4.259	0	1	CIAF	
Cc1ccc2cnc(-c3ccc(Cl)cc3Cl)nc2n1	28826510	IBSPKAGEWXPJSK-UHFFFAOYSA-N	290.153	4.307	0	1	CIAF	
O=C(O)c1ccc(NCCCCCCc2ccco2)cc1	29207164	FJEWTUHINBTJCS-UHFFFAOYSA-N	287.359	4.193	0	1	CIAF	
CCOP(=O)(OCC)[C@@H]1CN1[C@H](CC)c1ccccc1	71296152	SJKZEXKYQGUZOT-YGFGXBMJSA-N	297.335	4.046	0	1	CIAF	
CCCN(Cc1coc(-c2cccc(F)c2)n1)[C@@H](C)CC	72100930	WFXRCDYDANTLHP-ZDUSSCGKSA-N	290.382	4.491	0	1	CIAF	
c1ccc(CN2C[C@H]3CC[C@H](C2)C3c2ccccc2)cc1	100788182	MFMSAHMVZDKOHX-RTBURBONSA-N	277.411	4.312	0	1	CIAF	
Oc1cccc2nc(-c3ncsc3-c3ccccc3)[nH]c12	587028324	RGOHLYUYNGTBPQ-UHFFFAOYSA-N	293.351	4.059	0	1	CIAF	
Cc1cc(Cl)ccc1O[C@H](C)c1nc2cccnc2[nH]1	587068071	XYJZUNPWNVOCMK-SNVBAGLBSA-N	287.750	4.060	0	1	CIAF	
Cc1cc2nc(-c3ncccc3C(F)(F)F)[nH]c2cc1C	587108727	QGTOGMNKOXDHBE-UHFFFAOYSA-N	291.276	4.261	0	1	CIAF	
Oc1ccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2c1	587109876	PBVSBHPBHVCWBR-UHFFFAOYSA-N	296.223	4.093	0	1	CIAF	
Nc1c(-c2ccccc2)[nH]c2ccc(F)c(Cl)c12	587631893	ZJZNODPMGUKDBR-UHFFFAOYSA-N	260.699	4.210	0	1	CIAF	
Cn1ccnc1-c1c(-c2ccccc2)[nH]c2cc(F)ccc12	587636367	YNULBYCANGTBGI-UHFFFAOYSA-N	291.329	4.375	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-c3cc(OC)ncn3)c2c1	587644068	MEWTWKOPSJROGL-LLVKDONJSA-N	295.386	4.455	0	1	CIAF	
Cc1ccc(/C=C/c2cc(=O)c3ccccc3o2)cc1	3585868	CLRQNOPETUIJPW-ZHACJKMWSA-N	262.308	4.272	0	1	CIAF	
CC/C=C(C)/C=C(\C)c1oc(OC)c(C)c(=O)c1C	13430645	LPDSVBCPAZAWDN-GFULKKFKSA-N	262.349	4.025	0	1	CIAF	
C[C@H](C(=O)O)c1ccc(-c2ccccc2Cl)c(F)c1	13672469	MDESQZAMJIMYRV-VIFPVBQESA-N	278.710	4.334	0	1	CIAF	
c1ccc2cc(-c3ccc4ccccc4n3)ncc2c1	25761414	CPSOVHYBPNJBNO-UHFFFAOYSA-N	256.308	4.450	0	1	CIAF	
C[C@]12CC[C@@H]3c4cccc(F)c4CC[C@H]3[C@@H]1CCC2=O	27755574	IAYLIYRIEGBMCV-ONUSSAAZSA-N	272.363	4.251	0	1	CIAF	
O=C(c1cc2ccccc2[nH]1)c1cc2ccccc2o1	28647221	NWBGABGOSKEFQJ-UHFFFAOYSA-N	261.280	4.145	0	1	CIAF	in-vivo
Oc1cccc(-c2ccc(-c3cccc(O)c3)s2)c1	40393198	SVBBCXVMACPXGW-UHFFFAOYSA-N	268.337	4.493	0	1	CIAF	in-vivo
O=C(c1ccc(C(F)(F)F)cc1)n1ccc2ccccc21	40834891	NLBWJIRVAGJMJY-UHFFFAOYSA-N	289.256	4.349	0	1	CIAF	
CCS[C@H](CC(=O)c1ccccc1)c1ccc(O)cc1	72116336	WAAIQBUTTNMGFD-QGZVFWFLSA-N	286.396	4.459	0	1	CIAF	
Cc1cc(C)c2c(C(=O)NC3CCCCCC3)c[nH]c2c1	95604241	KSTZBBDKCWMZMP-UHFFFAOYSA-N	284.403	4.237	0	1	CIAF	
O=c1cc(-c2ccc(Cl)cc2)oc2cccc(F)c12	96270612	RMVSKTNVDGMDBN-UHFFFAOYSA-N	274.678	4.253	0	1	CIAF	
C=Cc1cc(OC)c(C)c2c1-c1ccc(O)c(C)c1CC2	213462366	ASPGVMKWVGOUOW-UHFFFAOYSA-N	280.367	4.426	0	1	CIAF	
CC[C@@]12C[C@H]3C[C@H](c4ccc(O)cc41)[C@@H](C2)N3CCC1CC1	299849807	ZBSFLPZGHPDTMY-JRJVTICQSA-N	297.442	4.174	0	1	CIAF	
Clc1ccc2nc(/C=C/c3ccsc3)[nH]c2c1	587025724	NITZXEBZXPHFJS-DAFODLJHSA-N	260.749	4.448	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3cc(F)c(F)cc3[nH]2)c1	587160387	CDLRUAKZGMRZBY-WDEREUQCSA-N	288.272	4.251	0	1	CIAF	
C[C@]1(c2ccoc2)CC(=O)c2ccc3c(c2O1)CCCC3	587532599	LQUQNIRCGWGPJP-GOSISDBHSA-N	282.339	4.039	0	1	CIAF	
Cc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2n1	587967573	ORJLKQYMZFNZCU-UHFFFAOYSA-N	279.387	4.106	0	1	CIAF	
CCc1nc2ccc(C)cc2n1CCCNc1ccccc1	1857760544	SGNZNLPOIRYZLJ-UHFFFAOYSA-N	293.414	4.409	0	1	CIAF	
CC12CCC(CC1)[C@]2(C)COC(=O)C=Cc1ccccc1	2356425665	IDKOYGQJQUSVTK-KVZIAJEVSA-N	284.399	4.459	0	1	CIAF	
CCCCC(=O)Nc1nc2c(s1)CCc1ccccc1-2	4070818	NUXHSXCMVCBNKP-UHFFFAOYSA-N	286.400	4.037	0	1	CIAF	
Cc1cnc2[nH]c(-c3cccc4ccccc34)cc(=O)c2c1	5503960	KBQRHVUXLRZRAC-UHFFFAOYSA-N	286.334	4.052	0	1	CIAF	
Cc1ccc(Oc2ccc(C)cc2CC(=O)O)c(C)c1	28766993	AKXUKDZWNCLBFK-UHFFFAOYSA-N	270.328	4.031	0	1	CIAF	
CCOc1ccc(-c2csc3c2-n2cccc2C3=O)cc1	29234308	DAPGGAZFYJZEMX-UHFFFAOYSA-N	295.363	4.149	0	1	CIAF	
CC1=C[C@H]2Cc3nc4oc(C)c(C)c4c(N)c3[C@@H](C1)C2	45285652	DWHARBCKHSTAMC-NEPJUHHUSA-N	268.360	4.023	0	1	CIAF	
CN(C)[C@H]1CCN2c3ccccc3Sc3cccc1c32	55646877	XGYHDRUNNACRFL-ZDUSSCGKSA-N	282.412	4.296	0	1	CIAF	
Cc1cn(Cc2coc(-c3cccc4ccccc34)n2)cn1	72180210	HZXCORYFILHIHG-UHFFFAOYSA-N	289.338	4.048	0	1	CIAF	
CC(C)(C)c1ccc(-c2ncnc3c(CN)cccc23)cc1	96915143	YAATXUMIRPMHET-UHFFFAOYSA-N	291.398	4.053	0	1	CIAF	
CC(C)=CCN1CC[C@]2(C)c3ccccc3C[C@@H]1[C@H]2C	145942721	LVXVKULGFQUGIV-LZQZEXGQSA-N	269.432	4.177	0	1	CIAF	
Nc1ccc(/C=C\c2nc3cc(Cl)c(F)cc3[nH]2)cc1	587251423	GTNNZYLYWQEJGW-UTCJRWHESA-N	287.725	4.108	0	1	CIAF	
CSc1ccc2nc(-c3cc4cc(N)ccc4o3)[nH]c2c1	587252864	QMTSMOQGLWMXQA-UHFFFAOYSA-N	295.367	4.280	0	1	CIAF	
CCOc1ccc2c(Nc3cccc(OC)c3)ccnc2c1	1857570213	XKZLHXMXGAJSIM-UHFFFAOYSA-N	294.354	4.386	0	1	CIAF	
FC(F)(F)c1ccc(Nc2ncc3c(n2)CCCC3)cc1	1857598447	GZCMKTOJIRHLOH-UHFFFAOYSA-N	293.292	4.118	0	1	CIAF	
Cc1ccc(-c2c[nH]c([C@@H](O)c3cccc(Cl)c3)n2)cc1	61929092	HXKCZKXADMZWFB-INIZCTEOSA-N	298.773	4.120	0	3	CIAF	
Nc1ccc2sc3c(Nc4ccccc4)ncnc3c2c1	3815179	ZRSXJSKLDBKPLV-UHFFFAOYSA-N	292.367	4.170	0	1	CIAF	
CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@]2(C)O	27323182	KTIKZXSPPAGDBN-FYQPLNBISA-N	298.426	4.110	0	1	CIAF	
CC/C=C/C/C=C/CCc1cc(=O)c2ccccc2[nH]1	34199844	XTVRYXAEHPUATN-FZWLCVONSA-N	267.372	4.373	0	1	CIAF	
COc1cc2ccn3c2c2c(ccnc12)-c1ccccc1-3	34418687	YXPUKIVVULSJNK-UHFFFAOYSA-N	272.307	4.168	0	1	CIAF	
c1ccc(CCC2=NO[C@@H](Cc3ccccc3)C2)cc1	40423788	DOUMEAYBUUAECN-SFHVURJKSA-N	265.356	4.007	0	1	CIAF	
Cc1ccc2c3c([nH]c2c1)-c1[nH]c(=S)ncc1CCC3	82148979	ZFPYEBFDJADWMB-UHFFFAOYSA-N	281.384	4.085	0	1	CIAF	
CN1CCCC[C@@H](c2ccc(Cl)c(Cl)c2)C1	95585030	NYADKXRJISYHGA-LLVKDONJSA-N	258.192	4.193	0	1	CIAF	
CN1CCC(c2ccccc2)=C[C@H]1Cc1ccccc1	169320212	SFYCOFQOWBSHCE-LJQANCHMSA-N	263.384	4.017	0	1	CIAF	
CN1C=NC[C@H]1C12C[C@H]3C[C@@H](CC(C4CCCC4)(C3)C1)C2	169328276	CQUFLGKSAUGNCG-SZYPTQBKSA-N	286.463	4.106	0	1	CIAF	
Nc1nc2cc3ccccc3c-2c(Nc2cccc(F)c2)[nH]1	169727967	FHPYQJSDUHOIPA-UHFFFAOYSA-N	292.317	4.133	0	1	CIAF	
Fc1cc2nc(CSCc3ccsc3)[nH]c2cc1F	587026899	NDWFEUSNZNJHMT-UHFFFAOYSA-N	296.367	4.336	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1C(C)C)O2	587406172	QKWYTILGUSTVGF-SFHVURJKSA-N	295.382	4.407	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](C)(C1CCCC1)CC2=O	587489842	PYWXCJUCYNBROB-GOSISDBHSA-N	288.387	4.259	0	1	CIAF	
Cc1c(-c2ccc(F)cc2F)[nH]c2c(C(=O)O)cccc12	587637958	RLSCDUYJHWGUKU-UHFFFAOYSA-N	287.265	4.120	0	1	CIAF	
C[C@]1([C@H]2CC2(F)F)NCCc2c(Cl)cc(Cl)cc21	963119714	HOBRQAFZSUAYEB-NEPJUHHUSA-N	292.156	4.010	0	1	CIAF	
CC12CCC(CC1)[C@@]2(C)COC(=O)C=Cc1ccccc1	2356425666	IDKOYGQJQUSVTK-NKELODKYSA-N	284.399	4.459	0	1	CIAF	
Cc1cccc(C)c1CNc1cccc2c1nc(C)n2C	23118	BCTONXHZFGFJIT-UHFFFAOYSA-N	279.387	4.111	0	1	CIAF	
Cc1cc([C@H](O)CCCc2ccccc2)cc(C)c1O	1629585	UYEGHEVKFCTVSM-QGZVFWFLSA-N	270.372	4.065	0	1	CIAF	
CC1(C)OC(=S)Nc2ccc(-c3ccccc3F)cc21	13488841	GQLJJGUGKUYGRM-UHFFFAOYSA-N	287.359	4.455	0	1	CIAF	
CC(C)c1csc2[nH]c(=O)c(-c3ccccc3)c(O)c12	13680002	BLARTJWPDDGSPV-UHFFFAOYSA-N	285.368	4.086	0	1	CIAF	
CC[C@@H]1Oc2c(ccc(O)c2C)-c2c(C)cc(O)cc21	28571839	FINZGIOHTZUMEJ-HNNXBMFYSA-N	270.328	4.225	0	1	CIAF	
Cc1cc(C)cc(NN2C=N[C@H](C)[C@H]2c2ccccc2)c1	29329149	ODBGSFNBVMIQKR-QAPCUYQASA-N	279.387	4.104	0	1	CIAF	
Cc1cc(C)cc(NN2C=N[C@H](C)[C@@H]2c2ccccc2)c1	29329157	ODBGSFNBVMIQKR-CRAIPNDOSA-N	279.387	4.104	0	1	CIAF	
C[C@]1(c2ccccc2)CC(CCc2ccccc2O)=NO1	49071885	IJJNMJPRPYRNQC-GOSISDBHSA-N	281.355	4.017	0	1	CIAF	
COCCn1c(-c2ccc(C(C)C)cc2)nc2ccccc21	58591209	BCHYEWCWCDDPST-UHFFFAOYSA-N	294.398	4.473	0	1	CIAF	
COc1ccc(Nc2cc(-c3ccccc3)oc(=O)c2)cc1	71315926	KKGIMOJRNPWEIQ-UHFFFAOYSA-N	293.322	4.059	0	1	CIAF	
CCc1cccc([C@H]2COC(c3c(F)cccc3F)=N2)c1	103293117	YBOWLWUOBCQALD-OAHLLOKOSA-N	287.309	4.045	0	1	CIAF	
Cc1ccc(/C=C/C(=O)OCCc2ccccc2)cc1C	145539655	KNGQXJOZCLYVTP-ZHACJKMWSA-N	280.367	4.103	0	1	CIAF	
CCc1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1	586889329	MLPPTSIMJCGCQH-UZLBHIALSA-N	288.394	4.497	0	1	CIAF	
CC[C@H]1OCCC[C@@H]1c1nc2ccc3c(c2[nH]1)CCCC3	586914508	WDEOCTXBXQAVMB-GOEBONIOSA-N	284.403	4.114	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C1CCCCC1)(C1CC1)O2	587405375	KZWWTEACXXEJIM-IBGZPJMESA-N	299.414	4.272	0	1	CIAF	
Cc1ccc(-n2c(C)c(C)c3c2CCC(F)(F)C3)cc1O	1857745114	WEIJTELXCMSLSZ-UHFFFAOYSA-N	291.341	4.232	0	1	CIAF	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(C(N)=O)CCC[C@@]21C	3978614	AKKQGFKWEDCWJK-YSIASYRMSA-N	299.458	4.306	0	3	CIAF	biogenic,in-vitro
c1ccc(-c2ccn3c(-c4cccnc4)cnc3c2)cc1	14944975	ATOGBWDJZRWYDX-UHFFFAOYSA-N	271.323	4.063	0	1	CIAF	
CCCOCCCOc1ccc(CC(C)C)cc1	103196703	QBBBAIKILBQEET-UHFFFAOYSA-N	250.382	4.081	0	1	CIAF	
CCC(CC)Cc1ccc(OCCCNOC(C)C)cc1	103198927	YQIXJNDJDBFLQK-UHFFFAOYSA-N	293.451	4.364	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(C)c(C)c1)O2	587406506	SAHFDBCSFOFQRF-LJQANCHMSA-N	295.382	4.075	0	1	CIAF	
CN1[CH]C=CC([C@@H]2O[C@@H]3CCCC[C@H]3C3=CCCC[C@H]32)=C1	2356841659	LCHMIZZXPMUOPY-MANSERQUSA-N	284.423	4.218	0	1	CIAF	
Fc1ccc(OCC2CCN(Cc3ccccc3)CC2)cc1	5165	UMBPWJGAKYJPDF-UHFFFAOYSA-N	299.389	4.117	0	1	CIAF	
COc1cccc(-c2n[nH]c(-c3ccc(Cl)cc3C)n2)c1	6070164	JQVCKQSNWIUGRF-UHFFFAOYSA-N	299.761	4.109	0	1	CIAF	
CCc1ccc([C@H]2ON=C(c3cccc(Cl)c3)O2)cc1	40422884	KSKZRZAUHCLOKF-MRXNPFEDSA-N	287.746	4.310	0	1	CIAF	
Fc1ncccc1[C@@H]1CCC2=C(C1)C(=C1N=NN=N1)N=N2	42920313	DIAMRJUNTCSENA-SSDOTTSWSA-N	283.270	4.210	0	1	CIAF	
CCCCCCOc1ccc2c(c1)CCc1cnoc1-2	169320673	JWGVKEJTDNPDNC-UHFFFAOYSA-N	271.360	4.399	0	1	CIAF	
CC1(C)N[C@@H]2C[C@@]3(C=Nc4ccccc43)[C@]3(C)CC[C@H]1C[C@@H]23	257502400	OHXDSOCCYBBGAP-ZGOAJZMSSA-N	294.442	4.217	0	1	CIAF	
CC1=CCc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O	587208188	RCOMUWVWEDJPLI-UHFFFAOYSA-N	297.357	4.491	0	1	CIAF	
C[C@H](Oc1ccccc1)c1cc2c3c(cccc3n1)CC2	587211029	BFEQIEIQSKQOIU-ZDUSSCGKSA-N	275.351	4.473	0	1	CIAF	
CC[C@H]1C[C@@H](C)Cc2c1nc1cccc3c1c2CC3	587214687	WGKAYTRSGFLVBD-NEPJUHHUSA-N	251.373	4.409	0	1	CIAF	
CCc1cccc(C)c1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587405021	IODITGPXAVGXFA-QGZVFWFLSA-N	295.382	4.155	0	1	CIAF	
CCc1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1	587781187	RPGACNAIGACKNA-TWGQIWQCSA-N	292.382	4.355	0	1	CIAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cccc(C)c2[nH]1	587929166	GMJXZXFQEAGDBR-IFXJQAMLSA-N	292.382	4.325	0	1	CIAF	
Cc1ccccc1-c1nc(NC(C)C)nc2ccsc12	61906738	OSKPBQVQJMCUAU-UHFFFAOYSA-N	283.400	4.487	0	3	CIAF	
Cc1cc(C)cc(Nc2ncc(C)c(-c3cccnc3)n2)c1	26655503	PGAUFLGCNVJGBC-UHFFFAOYSA-N	290.370	4.207	0	1	CIAF	
COc1ccc(C/C=C/Cc2ccc(OC)cc2)cc1	39190839	XSGBMQQNCRIMDD-ONEGZZNKSA-N	268.356	4.045	0	1	CIAF	
COc1ccc2nc(Oc3ccc(C)cc3)c(C=O)cc2c1	72114603	UQLSXFBLJSVFBU-UHFFFAOYSA-N	293.322	4.157	0	1	CIAF	
Cc1ccccc1-c1ccccc1[C@H]1CCN(C)C1	96175945	FBKQBOIUAVUKOR-HNNXBMFYSA-N	251.373	4.081	0	1	CIAF	
CC1(C)N[C@@H]2Cc3c([nH]c4ccccc34)[C@@]3(C)CC[C@H]1C[C@@H]23	257527553	QYBCOSRUKXCALD-IEGSVRCHSA-N	294.442	4.148	0	1	CIAF	
Fc1cccc2nc(CSCc3ccsc3)[nH]c12	587028388	XLRRAVJATHRBNP-UHFFFAOYSA-N	278.377	4.197	0	1	CIAF	
Cc1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c1C	587090744	WYMVPJBRMGOEKY-SNVBAGLBSA-N	280.652	4.103	0	1	CIAF	
CCCCC[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587477553	CZMVFCNUAANMKX-GFCCVEGCSA-N	276.376	4.259	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1C(=O)N[C@@H](C)c1ccccc1	587635425	LDHFAFQROUXYJD-NSHDSACASA-N	296.345	4.106	0	1	CIAF	
CO[C@@H](C)c1ccc(-c2[nH]c3cccc(F)c3c2N)cc1	587635686	LSMKGIRNQCUIDJ-JTQLQIEISA-N	284.334	4.264	0	1	CIAF	
c1ccc(-c2ccccc2Cc2nc3cccnc3[nH]2)cc1	587959207	MFNBHMIIWVBLSQ-UHFFFAOYSA-N	285.350	4.216	0	1	CIAF	
Cc1ccc2oc(=S)n(Cc3ccccc3)c2c1	1772613405	RTSPUEKVUJCANP-UHFFFAOYSA-N	255.342	4.321	0	1	CIAF	
CCc1cccc2nc(-c3ccccc3)cc(OC)c12	9276	KDJFRTZMMWCXSS-UHFFFAOYSA-N	263.340	4.473	0	1	CIAF	
Cn1c(O)c(-c2[nH]c3ccccc3c2N=O)c2ccccc21	13559467	YODUNMVHWGHYIT-UHFFFAOYSA-N	291.310	4.430	0	1	CIAF	
CC(C)(C)[C@@]12CCN(CC3CC3)[C@@H](Cc3ccccc31)C2	29483582	FZTPAWLBORQFFY-FXAWDEMLSA-N	283.459	4.401	0	1	CIAF	
Cc1ccc2c(c1)CN(C)C[C@H]2c1cccc(Cl)c1	33979881	ZXQHLFVRUPRIEJ-KRWDZBQOSA-N	271.791	4.226	0	1	CIAF	
CCCOc1ccc(-c2nn(CC)c(=S)s2)cc1	45352289	BQXQHWGYNGHVTA-UHFFFAOYSA-N	280.418	4.150	0	1	CIAF	
CC1CCC(NCc2coc(-c3ccccc3F)n2)CC1	72182183	UVCLPLQMIVUYIU-UHFFFAOYSA-N	288.366	4.149	0	1	CIAF	
CC[C@H]1N(C)[C@H](C)CC1(c1ccccc1)c1ccccc1	198795486	RODQCWPQPPLNGP-VQIMIIECSA-N	279.427	4.475	0	1	CIAF	
Cc1cc2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c(C)n1	586888925	KIOBBIUAVQUDAO-FLTUCWPJSA-N	281.403	4.043	0	1	CIAF	
COc1ccc2nc(-c3csc4ccc(O)cc34)[nH]c2c1	587032640	LNGSFJRVUWNFBX-UHFFFAOYSA-N	296.351	4.159	0	1	CIAF	
Clc1ccc(/C(=C/c2ccccc2)Cn2ccnn2)cc1	1857605007	FSGDAGLVDVZJRO-FOWTUZBSSA-N	295.773	4.172	0	1	CIAF	
CCCCn1cc(CN(C)C)c2cc(Cl)ccc21	1857649992	DXTOEIHJCKFGCJ-UHFFFAOYSA-N	264.800	4.156	0	1	CIAF	
Cc1ccc2c(=O)cc(-c3ccccc3Cl)oc2c1	266002	XWPDICRYZRDVEW-UHFFFAOYSA-N	270.715	4.422	0	1	CIAF	
C[C@@H]1[C@@H](c2ccc(O)cc2)O[C@@H](c2ccc(O)cc2)[C@@H]1C	13485957	PIBJADPEZQHMQS-FRVJLOGJSA-N	284.355	4.183	0	1	CIAF	in-vitro
CCn1c2c(c3ccc(O)cc31)CCc1ccccc1-2	27301927	BEBKGSHJZFAANO-UHFFFAOYSA-N	263.340	4.132	0	1	CIAF	
Cc1ccc2c(c1)CN(C)C[C@H]2c1ccc(Cl)cc1	33962927	NNPFARQTHIIRJL-KRWDZBQOSA-N	271.791	4.226	0	1	CIAF	
CCC1=Nc2cc(C(=O)O)ccc2Oc2cc(OC)ccc21	38192543	HIZWLZQYYNIYHK-UHFFFAOYSA-N	297.310	4.030	0	1	CIAF	
S=C1Nc2ccc(Cl)cc2CN1CC1CCCCC1	58512632	RTDVJYKFRAMSPV-UHFFFAOYSA-N	294.851	4.433	0	1	CIAF	
CCCCC/C=C/c1cc(=O)c2ccccc2n1C	66113079	SKUSRLVFRZBWDI-JXMROGBWSA-N	255.361	4.132	0	1	CIAF	
CC(C)CCC[C@H](C)CCC[C@H](C)N1CCC[C@@H](O)C1	169301271	LPESSEOHEOEPGH-OKZBNKHCSA-N	283.500	4.464	0	1	CIAF	
Cc1ccc2ccccc2c1-c1nc2cnccc2[nH]1	586883163	HIUHRHATBZQQFM-UHFFFAOYSA-N	259.312	4.087	0	1	CIAF	
Cc1nc(C)c(Cc2nc3cc(Cl)cc(C)c3[nH]2)s1	587013046	WGFRGDGSCFLEHA-UHFFFAOYSA-N	291.807	4.189	0	1	CIAF	
C(=C/c1nc2cnc3ccccc3c2[nH]1)\c1ccsc1	587026530	VGVBDRGPVJWXCK-AATRIKPKSA-N	277.352	4.343	0	1	CIAF	
C[C@H](Oc1ccc(F)cc1)c1nc2cc(F)c(F)cc2[nH]1	587169083	SINYRCPMNBZZRF-QMMMGPOBSA-N	292.260	4.120	0	1	CIAF	
c1cc2c3c(cc(C[C@@H]4C[C@H]5CC[C@H]4C5)nc3c1)CC2	587214829	ZUIAUBKZPPZYKN-NOLJZWGESA-N	263.384	4.312	0	1	CIAF	
CC[C@@]1(CC(C)C)NCCc2c(OC)ccc(Cl)c21	963256130	AINOWFPLJHHDJA-INIZCTEOSA-N	281.827	4.146	0	1	CIAF	
C1CCC([C@@H](C[C@H]2CCCCN2)C2CCOCC2)CC1	1772608872	OHDUXXMFTDYBHG-QZTJIDSGSA-N	279.468	4.142	0	1	CIAF	
C[C@@]12CCc3occc3[C@@H]1CC[C@]13CC(=O)[C@H](CC[C@@H]12)C3	25756814	DDWYTNONBBOFFA-BMPBXIOVSA-N	284.399	4.485	0	1	CIAF	
CN(C)CC[C@H]1CCc2cccc3c4c(n1c23)CCCCC4	28100972	DAIYPBUNSBYBEL-MRXNPFEDSA-N	296.458	4.349	0	1	CIAF	
O=C(O)c1cccc(NCCCc2ccc(Cl)cc2)c1	29203416	YRZGFDMSNAQBJQ-UHFFFAOYSA-N	289.762	4.083	0	1	CIAF	
Nc1ccc(/C=C/c2nc3ccccc3s2)cc1	36381168	SVOGNIBXGIPUDD-JXMROGBWSA-N	252.342	4.049	0	1	CIAF	
Cc1nn(C/C=C/c2ccccc2)c2c1[C@H]1[C@@H](C2)C1(C)C	45337594	FSOFHLFLALDBIC-VMMSNCAXSA-N	278.399	4.201	0	1	CIAF	
COC(=O)c1ccccc1Nc1c(O)ccc2ccccc12	95553387	QKFQNDYOMJOPGW-UHFFFAOYSA-N	293.322	4.076	0	1	CIAF	
CCCCN(CC)C/C=C/c1ccc(Cl)cc1	103242480	NENCJMRSORXQRK-VOTSOKGWSA-N	251.801	4.475	0	1	CIAF	
CCc1ccc(OC[C@@H](CC)Oc2ccc(C)nc2)cc1	103282096	DJTPRAIXZKUMER-MRXNPFEDSA-N	285.387	4.189	0	1	CIAF	
O=C(c1ccccc1)[C@H](c1ccccc1)c1ccccn1	169333158	AMVMCTDFUNYFOM-GOSISDBHSA-N	273.335	4.096	0	1	CIAF	
C=Cc1ccc(-c2ccnc(-c3ccccn3)c2)cc1	198581491	PPFOSNYVJVBCNG-UHFFFAOYSA-N	258.324	4.454	0	1	CIAF	
Cc1ccc(C)c2[nH]c(/C=C\c3ccccc3C(=O)O)nc12	586879626	MCDPEDSTSMLGLJ-KTKRTIGZSA-N	292.338	4.048	0	1	CIAF	
Cc1cncc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c12	587098024	OSVCYVKNYZDEKG-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
Cc1cnc(Cl)c2[nH]c(C3(F)CCCCC3)nc12	587131743	SKVGMZZSKLPCQD-UHFFFAOYSA-N	267.735	4.049	0	1	CIAF	
Cc1c(-c2ccc(O)c(F)c2)nc2cccc3c2c1CC3	587210255	LNHXARUYWNPYIH-UHFFFAOYSA-N	279.314	4.154	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)[C@@H]1C[C@H]4[C@H]3CCC[C@@H]31)CC2	587215890	WIVHTBKRYUUVNX-NZBPQXDJSA-N	261.368	4.334	0	1	CIAF	
CCN(CC)c1c(C)[nH]c2cc(Cl)c(F)cc12	587630889	SIABGTZOPWDDJW-UHFFFAOYSA-N	254.736	4.115	0	1	CIAF	
FC(F)(F)c1csc(Nc2ccc3ccccc3n2)n1	1210813681	PDRUHOCUBZUKKF-UHFFFAOYSA-N	295.289	4.454	0	1	CIAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@@]43C)C1=CCC2=O	2356586325	VDFBQTVTYFYMFC-GRQTZCFRSA-N	286.415	4.087	0	1	CIAF	
O=Cc1c(-c2cc(Cl)sc2Cl)nc2ccccn12	1527072	OXEUJSBXDHPWLQ-UHFFFAOYSA-N	297.166	4.182	0	1	CIAF	
C[C@H]1OC(=S)Nc2ccc(-c3cccc(F)c3)cc21	13488869	NAQUDAIOMWNXJF-SECBINFHSA-N	273.332	4.281	0	1	CIAF	
CCc1cccc(Nc2nc(SC)nc3ncccc23)c1	27647485	PAMAYSVSWKCADS-UHFFFAOYSA-N	296.399	4.053	0	1	CIAF	
Cc1cc(Oc2ccccc2C(C)C)c(CN(C)C)cn1	29125163	QMRGFFVBWTXOKS-UHFFFAOYSA-N	284.403	4.367	0	1	CIAF	
Cc1cccc(Cc2ccc3ncc(-c4ccccc4)n3n2)c1	74386033	UVSBBZJMROIJJV-UHFFFAOYSA-N	299.377	4.296	0	1	CIAF	
C/C=C/C(=O)Nc1cccc(-c2nc3ccccc3s2)c1	96926867	RLYNKGLWVUQIAM-QHHAFSJGSA-N	294.379	4.478	0	1	CIAF	
Cc1cc(O)c2c(c1)OC1=C(CC[C@@H](C)C1)C2(C)C	230472747	BRPJJHCWAMSMTO-SNVBAGLBSA-N	258.361	4.445	0	1	CIAF	
Cc1cc(C)cc(/C=C\c2ccc(N3CCNC3=O)cc2)c1	473106991	ZRLZIEPYMVKULB-ARJAWSKDSA-N	292.382	4.003	0	1	CIAF	
CC(C)[C@H]1Cc2c(nc3cccc4c3c2CC4)C[C@H]1C	587215490	PCPJBMUTBUNVQD-IUODEOHRSA-N	265.400	4.340	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1c(C)cccc1C)O2	587404357	FLXBZIFKLPEQTQ-IBGZPJMESA-N	295.382	4.075	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H]1CC3CCC1CC3)O2	587406536	SJNBHCNHECKRQV-KHZWZHGESA-N	299.414	4.127	0	1	CIAF	
Cc1ccc2oc(=S)n(Cc3cccc(F)c3)c2c1	1772602558	LYYAAMCBNWEOBQ-UHFFFAOYSA-N	273.332	4.460	0	1	CIAF	
C[C@@H]1CN2C[C@@H]3CC[C@@H]4CCc5ccc6c(c54)[C@]3(C)[C@H]2C[C@H]61	2356492926	FRNKVSPOMBSICI-GIYWHCIGSA-N	293.454	4.205	0	1	CIAF	
CO[C@]1(C)CCC[C@]2(C)CC[C@H](C(C)(C)OC(C)=O)C[C@@H]21	2356666445	XSBOMVRQKOZJON-CWLKWCNXSA-N	296.451	4.340	0	1	CIAF	
C1CCN(CC2CC2)[C@H](C23CC4CC(CC(C4)C2)C3)C1	5841651	GGLUSSBCBSGZEQ-NNGLDNROSA-N	273.464	4.467	0	1	CIAF	
CCc1cc(N[C@H](C)c2cc3ccccc3o2)c(=O)[nH]c1C	5887478	ZMEAQQKTFJBXFQ-GFCCVEGCSA-N	296.370	4.165	0	1	CIAF	
Oc1ccc2c(c1)CCC1C2C2CCc3cc(O)ccc3C12	6094123	OOYXVGFWIONADE-UHFFFAOYSA-N	292.378	4.104	0	1	CIAF	
CCc1c(C)nn(-c2ccccc2)c1-c1ccccc1	13805826	DUMYSQKMPCEFCT-UHFFFAOYSA-N	262.356	4.410	0	1	CIAF	
CN(C)C[C@@H]1Cc2cccc3c2N(C1)c1ccccc1S3	28010120	FISKMTGUXLEBAZ-ZDUSSCGKSA-N	296.439	4.023	0	1	CIAF	
C=Cc1cccc2c1N(CC)Cc1cc3c(cc1-2)OCO3	28640780	ZWEVYHVHLGOWFT-UHFFFAOYSA-N	279.339	4.065	0	1	CIAF	
CCN1[C@@H]2Cc3ccccc3C[C@@]1(C)c1ccccc12	28757943	IDDCBOWIIKRZIC-MOPGFXCFSA-N	263.384	4.077	0	1	CIAF	
CN([C@H]1CCC(=O)c2ccccc21)[C@@H]1CCc2ccccc21	58494115	REOZAYVAGVYMBV-MOPGFXCFSA-N	291.394	4.324	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2C[C@H]3CCN2[C@H]13	100846422	GZWGAKOZADNOEU-FQBWVUSXSA-N	269.432	4.361	0	1	CIAF	
CC1=C(c2ccccc2)CCN(C)[C@H]1Cc1ccc(O)cc1	169320242	QUDRGOGJKRLMRX-FQEVSTJZSA-N	293.410	4.113	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1	586886539	CLRNDJUHPWAIDG-RNCFNFMXSA-N	284.281	4.365	0	1	CIAF	
CSc1ccc2[nH]c(-c3ccc(CN=O)cc3)nc2c1	587189690	FGGQKOCHHJJLFU-UHFFFAOYSA-N	283.356	4.218	0	1	CIAF	
O=NCc1ccc(-c2nc3c(cnc4ccccc43)[nH]2)cc1	587190140	KFNGNYAGAJELRK-UHFFFAOYSA-N	288.310	4.045	0	1	CIAF	
FC(F)(F)Oc1cccc2nc(C=C3CCC3)[nH]c12	587965461	SZZJTWWTEXEVQD-UHFFFAOYSA-N	268.238	4.029	0	1	CIAF	
COc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2c1	587965997	FRFQZFCYOUQXQS-UHFFFAOYSA-N	294.398	4.411	0	1	CIAF	
O=C(NCCC1=CCCCC1)Nc1ccc2cnccc2c1	1772653645	JOJUFPLJZUMDOH-UHFFFAOYSA-N	295.386	4.247	0	1	CIAF	
Cn1ccc2c(N3CCCC3)cc3c(c21)[C@H]1CC[C@H]3C1	102872928	KCMVWDIZXBBHTE-STQMWFEESA-N	266.388	4.143	0	3	CIAF	
c1ccc2cc(OCC3CCN(CC4CC4)CC3)ccc2c1	13730183	ANPCCLIAGPFBDJ-UHFFFAOYSA-N	295.426	4.341	0	1	CIAF	
Cc1cc2c(cc1Cl)[C@@H](c1ccccc1C)CC(=O)O2	13814906	JNEHJPGGZVJGQZ-CYBMUJFWSA-N	286.758	4.398	0	1	CIAF	
COc1ccc(O)c2c1C/C=C(/C)CC/C=C(/C)C2	15216542	SZKZGGBNARQQFB-HWBZFXJUSA-N	258.361	4.172	0	1	CIAF	endogenous,in-man
CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccccc1[C@@H]3O	26659925	LFLYYRDPFASUIR-SFHVURJKSA-N	277.367	4.356	0	1	CIAF	
COc1ccc(C/C=C/c2ccccc2/C=C/C(=O)O)cc1	28338337	OUIAIHOCZSHXNG-JPYRNUIHSA-N	294.350	4.049	0	1	CIAF	
Oc1ccc(-c2ccccc2-c2cc(O)cc(O)c2)cc1	35856323	UGGGRFWZAHTXBI-UHFFFAOYSA-N	278.307	4.137	0	1	CIAF	in-vivo
C/C=C/C=C\C=C/CC/C=C\C=C/C(=O)NCC(C)C	111475034	KVUKDCFEXVWYBN-GBWSDLMLSA-N	273.420	4.340	0	1	CIAF	
Fc1cc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2cc1F	586887462	IKPOHSGUXDQLKM-KZULUSFZSA-N	296.320	4.213	0	1	CIAF	
CC(C)(Cl)c1nc2cccc(C(F)(F)F)c2[nH]1	587009061	USICYCMUCWRUJP-UHFFFAOYSA-N	262.662	4.056	0	1	CIAF	
Cc1cc2nc(/C=C\c3ccc(F)cc3F)[nH]c2cc1F	587147811	BNISXOKKZYCMPY-HYXAFXHYSA-N	288.272	4.459	0	1	CIAF	
O=C1c2ccccc2-c2cc(CC3CC3)nc3cccc1c23	587205418	AAPWIVUTHNUPRL-UHFFFAOYSA-N	285.346	4.399	0	1	CIAF	
CC(C)=C[C@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587820085	OPTJBIPJCISTED-BXKDBHETSA-N	298.199	4.130	0	1	CIAF	
Cc1c(F)ccc2c1[C@H](c1ccc([C@@H]3C[C@@H]3C)o1)NCC2	962149507	WPXOUKJTGLOSFU-PCJJGOFDSA-N	285.362	4.086	0	1	CIAF	
O=C(CCCCCCc1ccc(Cl)cc1)N1CCCC1	1857547164	JITJGBKTFWIPMO-UHFFFAOYSA-N	293.838	4.455	0	1	CIAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H]3CC[C@H](C)[C@@]2(CC3(C)C)[C@@H]1C	2356727065	FZEDQUWDRAHGQW-BPOSEPGKSA-N	264.409	4.037	0	1	CIAF	
Cc1ccc(O[C@@H](c2ccc(F)cc2)[C@H]2CCCNC2)cc1	13530738	APDAFEORIXULGY-LPHOPBHVSA-N	299.389	4.254	0	1	CIAF	
CC(C)=CCc1cc(/C=C/C(=O)O)cc2c1OC(C)(C)C=C2	15120075	ZKUFWHYBAKVWMB-SOFGYWHQSA-N	298.382	4.477	0	1	CIAF	
CCN(CC)[C@@H]1C(c2ccccc2)=C[C@H]2CC[C@@H]1C2	27655538	YQUOFXAOGTXBME-LESCRADOSA-N	255.405	4.210	0	1	CIAF	
C[n+]1oc(/C=C/c2ccccc2)cc1/C=C\c1ccccc1	33388846	YHCUQECOTTUTIV-PMJBJKLVSA-N	288.370	4.445	0	1	CIAF	
COc1ccc(/C=C\c2cc(OC)c3ccoc3c2)cc1O	40873488	WKTSRPYICDVYET-ARJAWSKDSA-N	296.322	4.326	0	1	CIAF	
CCCCCCN1C[C@@H]2C[C@@]2(c2ccc(C)cc2)C1	169296678	BZDWANPQVHNFJT-ROUUACIJSA-N	257.421	4.149	0	1	CIAF	
CC(C)=CCOc1ccc(CCOC(=O)CC(C)C)cc1	207902165	ZTTFZCHMGMANPD-UHFFFAOYSA-N	290.403	4.163	0	1	CIAF	
Cc1cccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12	586890490	QCJWPEFWLYDEEJ-BEFAXECRSA-N	274.367	4.243	0	1	CIAF	
Oc1cccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c12	587073770	MLFMOHKPXKSRKN-UHFFFAOYSA-N	298.773	4.196	0	1	CIAF	
C[C@](O)(c1ccccc1)c1nc(-c2ccccc2)cs1	61906465	FUQQDNHZCBMGDV-KRWDZBQOSA-N	281.380	4.066	0	3	CIAF	
CCOC1=C[C@@H](c2ccc(F)cc2)Oc2ccccc21	211905	GJFYATMBTXHLRE-INIZCTEOSA-N	270.303	4.337	0	1	CIAF	
Cc1cc(C)cc(Nn2cnc(C)c2-c2ccccc2)c1	3641445	LDBQIHSOTLIUAR-UHFFFAOYSA-N	277.371	4.351	0	1	CIAF	
CCCN(CC1CC1)[C@H]1CCc2ccc3[nH]ccc3c2C1	13741736	JBAXPLUIYUXVCS-INIZCTEOSA-N	282.431	4.147	0	1	CIAF	
Clc1ccc(N2N=NC[C@H]2c2ccncc2)cc1Cl	26149622	DHHOXRCYVPWBIT-ZDUSSCGKSA-N	293.157	4.317	0	1	CIAF	
CC(C)[C@@H]1c2ccc(O)cc2CCN1c1ccccc1	26650932	GATWFGBHSNOLIN-GOSISDBHSA-N	267.372	4.152	0	1	CIAF	
c1ccc2oc(-c3ccc(-n4ccnc4)cc3)cc2c1	84596080	BSNSZOIRZDHVDG-UHFFFAOYSA-N	260.296	4.286	0	1	CIAF	
COc1ccc([C@H]2O[C@@H](c3ccc(O)cc3)[C@@H](C)[C@H]2C)cc1	139058734	MEVCKSPEWGQRBS-PRSFTHDCSA-N	298.382	4.486	0	1	CIAF	
CC(C)c1ccc(-n2sc3ccccc3c2=O)cc1	140467557	UXNMUMJEONKFJG-UHFFFAOYSA-N	269.369	4.176	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cccc(Br)c2[nH]1	586888902	KARWLFCQYAKQMC-OQPBUACISA-N	279.181	4.229	0	1	CIAF	
Fc1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1	586891641	URIBLCPCJDLDPM-KSSFIOAISA-N	278.330	4.074	0	1	CIAF	
Cc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)nc2c1C	587060511	OZMGKOMWSACKKF-UHFFFAOYSA-N	299.761	4.085	0	1	CIAF	
Cc1cc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2cc1F	587115207	IHGHZTCTERREGQ-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
CN(C)Cc1ccccc1Oc1ccc(CC2CC2)cc1	40919091	HACMDNQQWHUHKC-UHFFFAOYSA-N	281.399	4.493	0	1	CIAF	
C[C@@H]1CCCN1Cc1coc(-c2cccc3ccccc23)n1	72183593	CCBFSAURRZGINT-CQSZACIVSA-N	292.382	4.479	0	1	CIAF	
O=C(CC(=O)c1ccccc1Cl)c1ccc(F)cc1F	103223600	RBXCPPWASGZLTC-UHFFFAOYSA-N	294.684	4.074	0	1	CIAF	
CCCC[C@@H](O)c1ccc(-n2cnc3ccccc32)s1	117610155	IPPFFUVSEFLIKZ-CQSZACIVSA-N	286.400	4.311	0	1	CIAF	
CC(=O)OC[C@]12CC[C@H](C)[C@@]13CCC[C@]3(C)C=C2C	238761230	AOZWTIBLVKGJGN-NKKGCODLSA-N	262.393	4.102	0	1	CIAF	
Clc1ccc2c(c1)C[C@@H]1C[C@@H](c3cccs3)N2O1	299832757	VRSYCZUVIYWDNE-YPMHNXCESA-N	277.776	4.209	0	1	CIAF	
Clc1ncc(-c2nc3cc4ccccc4cc3[nH]2)s1	587022900	DKXGOLRDUAHGBD-UHFFFAOYSA-N	285.759	4.493	0	1	CIAF	
Fc1cc(C(F)(F)F)ccc1-c1nc2ccccc2[nH]1	587108848	AQOGKZGEIVPDMC-UHFFFAOYSA-N	280.224	4.388	0	1	CIAF	
COCCc1[nH]c2cc(F)ccc2c1-c1cccc(F)c1	587634540	JDJZOQYYCXDGCY-UHFFFAOYSA-N	287.309	4.302	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c([C@@H](F)C(=O)OC)c(C)c2c1	587643074	REPAISFWUGBNLB-LKFCYVNXSA-N	277.339	4.173	0	1	CIAF	
C/C(=C\c1nc2cc3c(cc2[nH]1)OCCO3)C1CCCCC1	587968105	OYXGRDBQECZUPD-FMIVXFBMSA-N	298.386	4.318	0	1	CIAF	
COC(OC)c1ccc(-c2ccc(O)cc2)c2c1[C@@H](C)CC2	2356560331	VZMQYWJEHNEELI-LBPRGKRZSA-N	298.382	4.400	0	1	CIAF	
COc1c2occc2c(CCC(C)C)c2ccc(=O)oc12	13311180	BOEABYFZCHUUIS-UHFFFAOYSA-N	286.327	4.136	0	1	CIAF	
CCCn1c(-c2ccc(O)cc2)c(C)c2ccc(O)cc21	29227089	ISTVFAVJMOLZEU-UHFFFAOYSA-N	281.355	4.438	0	1	CIAF	
CCCCCCOc1ccc(C(=O)[C@@H](C)CN(C)C)cc1	43022202	IUMADXSRYHIDAE-HNNXBMFYSA-N	291.435	4.026	0	1	CIAF	
O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1cccnc1	100021681	UZUUXEYJDKQWLL-GUVKEMKSSA-N	299.414	4.413	0	1	CIAF	
CC[C@@H](N)c1ccc(Cl)c(C(=O)c2ccccc2)c1F	220707480	LYPCRATUHDYWCT-CYBMUJFWSA-N	291.753	4.120	0	1	CIAF	
Oc1cc2ccc1Oc1ccc(cc1)CC[C@H](O)CCCC2	263637482	NIQXTKFXTLFLOX-MRXNPFEDSA-N	298.382	4.204	0	1	CIAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cccc(F)c2[nH]1	587929141	GIUUBTBUUYXEFW-KZULUSFZSA-N	296.345	4.156	0	1	CIAF	
Clc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2n1	587964558	CMYMKUZKBJYLGR-UHFFFAOYSA-N	299.805	4.451	0	1	CIAF	
Cc1cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2cc1Cl	587967496	OZKOCPQMEFKVAE-HBNTYKKESA-N	258.752	4.204	0	1	CIAF	
CC(=O)OC[C@@]1(C)CCC[C@@]1(C)c1ccc(C)cc1	14767568	ZHOBFAUFESISCM-SJORKVTESA-N	260.377	4.006	0	1	CIAF	
Fc1ccc(OCCN2CCC(c3ccccc3)CC2)cc1	27556711	YGDFSFYDMAFODJ-UHFFFAOYSA-N	299.389	4.084	0	1	CIAF	
CC(C)(C(=O)c1ccc(-c2ccccc2)cc1)n1ccnc1	27850147	BZAAAOIJBYQFMB-UHFFFAOYSA-N	290.366	4.168	0	1	CIAF	
CCN(CC)C[C@H]1C[C@@H]1c1cccc2ccccc12	28960273	IEQWDRKPIYMURI-QAPCUYQASA-N	253.389	4.285	0	1	CIAF	
CN(C)[C@H]1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1	43202520	IYDOAHOHMRQFTJ-FPOVZHCZSA-N	291.438	4.185	0	1	CIAF	
CC1(C)[C@@H]2CC[C@H](Cc3cccc4ccc(=O)oc34)[C@H]1C2	95555521	MXLKAIPAYMXZKV-FVQBIDKESA-N	282.383	4.408	0	1	CIAF	
COc1ccc(-c2c(C)c(C)c3c(c2C)NCCO3)cc1	95579311	PUCLHQVMBQCZDH-UHFFFAOYSA-N	283.371	4.092	0	1	CIAF	
Cc1ccnc2nc(-c3ccc(C4CCC4)cc3)[nH]c12	586881850	WKLVYPGDOVJVMH-UHFFFAOYSA-N	263.344	4.201	0	1	CIAF	
Nc1cc(Cl)ccc1-c1cc2c3c(cccc3n1)CC2	587209618	USFQRWWSGXJVSB-UHFFFAOYSA-N	280.758	4.236	0	1	CIAF	
O=C1c2ccccc2CC[C@@H]1c1cc2c3c(cccc3n1)CC2	587214980	HEVKUZGBGFQRCT-QGZVFWFLSA-N	299.373	4.246	0	1	CIAF	
COc1cccc(Cc2nc3ccc4c(c3[nH]2)CCCC4)c1	587931983	SGPSXZYYKUEENX-UHFFFAOYSA-N	292.382	4.041	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2cc(Cl)cc(F)c2[nH]1	587966462	GMXCGWJVDXNCGK-PSASIEDQSA-N	264.731	4.425	0	1	CIAF	
CCc1ccccc1N=c1[nH]c(-c2oc(C)nc2C)cs1	1857579916	ONXWIZCRZCNJSP-UHFFFAOYSA-N	299.399	4.143	0	1	CIAF	
Nc1oc2cnccc2c1Nc1ccc2c(c1)CCCC2	1857649350	ZKFMUMNEAQXGDR-UHFFFAOYSA-N	279.343	4.032	0	1	CIAF	
CN(C)[C@@H]1CCc2c(cccc2-c2ccc(Cl)cc2)C1	1911575973	WUQZKEBHKJIVEU-MRXNPFEDSA-N	285.818	4.426	0	1	CIAF	
C[C@]1(O)CCC[C@]2(C)[C@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)C3	2356442490	DSKJATCRBUVYGA-KSEAKCCNSA-N	274.448	4.390	0	1	CIAF	
Oc1ccc(CC[C@H](O)CCC=Cc2ccccc2)cc1	2356500237	PXPIJNMPDAFWSF-GOSISDBHSA-N	282.383	4.179	0	1	CIAF	
O=C(O)CCCC=CCC=CCCCCCCCO	2356553506	CNRUVPFRKMHKLD-UHFFFAOYSA-N	268.397	4.077	0	1	CIAF	
CC(C)(C)[C@H]1CCC(=O)N2CCC[C@]2(c2ccccc2)C1	95567250	YYCFJYMOSHMWKP-QFBILLFUSA-N	285.431	4.351	0	3	CIAF	
CC[C@H](c1nc2ccccc2[nH]1)n1c(C)nc2ccccc21	199240205	BHFFCEBIZOALQB-MRXNPFEDSA-N	290.370	4.220	0	3	CIAF	
Oc1ccc2c(c1)CC[C@H](Nc1ccc(Cl)cc1)C2	28865579	AWABDMGOZOPTCL-HNNXBMFYSA-N	273.763	4.015	0	1	CIAF	
COc1cc(/C=C\C=C\c2ccccc2)cc(OC)c1OC	40918759	WQONAUZOGFQAHM-RLCSYUECSA-N	296.366	4.439	0	1	CIAF	
CCCCCCOc1ccc(C(=O)[C@H](C)CN(C)C)cc1	43022204	IUMADXSRYHIDAE-OAHLLOKOSA-N	291.435	4.026	0	1	CIAF	
c1ccc(OCCCCOc2ccnc3ccccc23)cc1	43070546	RDEWQENIJJCEFK-UHFFFAOYSA-N	293.366	4.473	0	1	CIAF	
Oc1cc(O)cc(-c2cc3cc4ccoc4cc3o2)c1	70455280	WWGOYNYKPSPHDA-UHFFFAOYSA-N	266.252	4.257	0	1	CIAF	biogenic,in-vitro
CCc1ccc(-c2cc(NC(CC)CC)ncn2)cc1	82160822	WOOILOZVAYXPEN-UHFFFAOYSA-N	269.392	4.307	0	1	CIAF	
C[C@@H](Cc1cccc(O)c1)[C@H](C)Cc1cccc(O)c1	166561932	VYHSYELGPVEKBX-OKILXGFUSA-N	270.372	4.155	0	1	CIAF	
CCO[C@@H](c1ccc(Cl)cc1)[C@@H](C)C1CCNCC1	169329752	KPBIBLBDUBEQTM-BLLLJJGKSA-N	281.827	4.053	0	1	CIAF	
O=C(O)[C@@H]1Cc2ccccc2-c2c1ccc1ccccc21	238767890	WBVDZOLDDGNVDM-QGZVFWFLSA-N	274.319	4.231	0	1	CIAF	
Cc1cc(Br)c2[nH]c(C3=CCCC3)nc2c1	586885400	UQZKXXMRSSXIIQ-UHFFFAOYSA-N	277.165	4.201	0	1	CIAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(C)cc(F)c3[nH]2)cc1	586889620	MHUYGVKIJJOCDH-PXAZEXFGSA-N	298.361	4.156	0	1	CIAF	
Cc1ccc(SCc2nc3c(C)nc(C)cc3[nH]2)c(C)c1	586964830	LVKMLBVWURJPQV-UHFFFAOYSA-N	297.427	4.484	0	1	CIAF	
Cc1ccc2c3c(c4c(nc13)CCC4)-c1ccccc1C2=O	587101389	SQEFNUYOYMYGGP-UHFFFAOYSA-N	285.346	4.243	0	1	CIAF	
Cc1c(F)ccc2nc(/C=C\c3ccc(F)cc3F)[nH]c12	587151240	XRAPYBLGYHGOED-CLTKARDFSA-N	288.272	4.459	0	1	CIAF	
CC1=C(C)C[C@](C)([C@H]2NCCc3ccc(O)cc32)CC1	963354945	ZHMHFWITQXUPKD-ZWKOTPCHSA-N	271.404	4.106	0	1	CIAF	
O=C(CCc1ccccc1)c1ccc2ccccc2c1O	1857550776	IEJLFNSOJSFHJF-UHFFFAOYSA-N	276.335	4.361	0	1	CIAF	
CCO[C@@H]1CCCc2nc(Nc3ccc(F)cc3)sc21	1857770864	DEUDIHHCKPKALC-CYBMUJFWSA-N	292.379	4.440	0	1	CIAF	
CCc1cccc(NC(=N)Nc2ccccc2C)c1	13776040	PHWLAPKAGAYTLA-UHFFFAOYSA-N	253.349	4.016	0	1	CIAF	
COc1ccc(C(=O)c2csc(-c3ccccc3)n2)cc1	40861578	DHZKSBOGJXOCDM-UHFFFAOYSA-N	295.363	4.050	0	1	CIAF	
CC(C)(C)c1ccc2nc(-c3n[nH]c4ccccc34)[nH]c2c1	63298431	HEUSUIRCBWROMH-UHFFFAOYSA-N	290.370	4.404	0	1	CIAF	
Cc1cc(C)c2nc(C(=O)NC3CCCCCCC3)[nH]c2c1	95605300	VCEXQYIKPNKETP-UHFFFAOYSA-N	299.418	4.022	0	1	CIAF	
O=C(CC1CCCC1)c1cc(Oc2cccnc2)ccn1	96178166	BKSAFRWMXLTRSH-UHFFFAOYSA-N	282.343	4.032	0	1	CIAF	
N=C(N)c1ccc(-c2ccc(-c3cccs3)s2)cc1	98083018	ARXYEMXDDFWBIM-UHFFFAOYSA-N	284.409	4.428	0	1	CIAF	
COc1ccc(-n2c(-c3ccc(F)cc3)nc(C)c2C)cc1	103176144	OUNSHLSKSWVAFX-UHFFFAOYSA-N	296.345	4.304	0	1	CIAF	
O=C(c1ccc(OC(F)F)cc1)c1coc2ccccc12	404315004	ZGFYFBXJSSRHJP-UHFFFAOYSA-N	288.249	4.265	0	1	CIAF	
CC[C@@H]1OCCC[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3	586914510	WDEOCTXBXQAVMB-ZBFHGGJFSA-N	284.403	4.114	0	1	CIAF	
Nc1c(F)cc(-c2nc3cc4ccccc4cc3[nH]2)cc1F	587134724	LFPYZIPFPGEIOS-UHFFFAOYSA-N	295.292	4.244	0	1	CIAF	
CC(C)[C@@H]1CCCc2nc3cccc4c3c(c21)CC4	587216018	YIXBMTDPUFQUFI-ZDUSSCGKSA-N	251.373	4.409	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H](C(CC)CC)CC2=O	587490028	QQXNPNFOBTWACO-MRXNPFEDSA-N	276.376	4.115	0	1	CIAF	
Fc1ccc(Cn2nc3cc2Oc2ccc(F)cc2-3)cc1	587873488	GGIICMCVTFOGHO-UHFFFAOYSA-N	284.265	3.982	0	1	CIAF	
Cc1ccc2[nH]c(C)c(C[C@H](N)c3ccccc3)c2c1	1857537439	HEFFRPOIZXIQFA-KRWDZBQOSA-N	264.372	4.027	0	1	CIAF	
Cc1cc(C)cc(-c2cc(C(=O)Oc3ccccc3)no2)c1	1857556142	HCFHEAMAGLHELZ-UHFFFAOYSA-N	293.322	4.178	0	1	CIAF	
CC1(C)CCC[C@@]2(C)c3c(O)cc(C=O)c(O)c3C=C[C@@H]12	2356451685	OAACGCSNNKUCQV-KBXCAEBGSA-N	286.371	4.021	0	1	CIAF	
COc1ccccc1O[P@](C)(=O)Nc1ccccc1	326133	OMEIYWCDRZIRGQ-IBGZPJMESA-N	277.260	4.009	0	1	CIAF	
CC(C)(C)CC(C)(C)N1Sc2ccccc2[S@]1=O	5885255	ULJNUCYGCMGYTC-SFHVURJKSA-N	283.462	4.247	0	1	CIAF	
Nc1ccc(/C=C/C=C/C=C/c2ccc(N)cc2)cc1	13686481	IZOOKGZEMKOBQA-CRQXNEITSA-N	262.356	4.134	0	1	CIAF	in-vivo
COc1cc(CC=C(C)C)c(OC)c2ccccc12	14590778	FODZPELOGMVDSF-UHFFFAOYSA-N	256.345	4.366	0	1	CIAF	
CCn1c([C@H](C)Oc2ccc3ccccc3c2)n[nH]c1=S	45285555	UIDKDPOOBGIADN-NSHDSACASA-N	299.399	4.254	0	1	CIAF	
O=C(c1cccc(O)c1)c1ccc(-c2ccccc2O)s1	64447183	AKNMJOUDCVPYQV-UHFFFAOYSA-N	296.347	4.057	0	1	CIAF	
CCCN(CC1CC1)c1cc(Cl)cc(Cl)c1O	66075359	NNLLOXMDZJWVRC-UHFFFAOYSA-N	274.191	4.325	0	1	CIAF	
CCCCNc1cc(-c2ccc(SC)cc2)ncn1	82161830	ZPYFVZPIWAKYOP-UHFFFAOYSA-N	273.405	4.078	0	1	CIAF	
CC(C)(O)c1ccc2cc(-c3n[nH]c4ccsc34)[nH]c2c1	84617678	FVSUKLKFSDSIEF-UHFFFAOYSA-N	297.383	4.000	0	1	CIAF	
CC(C)c1c(OC(=O)N(C)C)ccc2ccccc12	84687515	NPZOFNOALXUIKK-UHFFFAOYSA-N	257.333	4.024	0	1	CIAF	
COc1ccc2c(c1)oc1c(Nc3ccccc3)ncnc12	95595714	JLQHQWRZKXQISY-UHFFFAOYSA-N	291.310	4.128	0	1	CIAF	
C=Cc1ccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1	586882078	STGWBKXUKUOQAM-UHFFFAOYSA-N	292.235	4.429	0	1	CIAF	
COc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1OC	587212481	AHALGWLFHNOURL-UHFFFAOYSA-N	291.350	4.018	0	1	CIAF	
C/C=C(/C)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587820999	SCDSXTNQVRESKT-LKJMFDTHSA-N	298.199	4.130	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2cc(C)cnc2[nH]1	587969516	YOXZGYBAHFBHMF-XFXZXTDPSA-N	255.365	4.416	0	1	CIAF	
CCCCC=CC=C[C@@H]1CCC[C@@H]2CC[C@H](O)[C@@H](C)N12	2356795587	MGSVZAIVEUDBBE-TVFCKZIOSA-N	277.452	4.055	0	1	CIAF	
CCN1CCn2c3c(c4cc(Cl)ccc42)CCC[C@H]31	448082	NHESABHACNFJOA-OAHLLOKOSA-N	274.795	4.008	0	3	CIAF	
S=c1[nH]nc(C(c2ccccc2)c2ccccc2)s1	13532591	NYLCTMQHPFIJCL-UHFFFAOYSA-N	284.409	4.381	0	1	CIAF	in-vivo
O=C(O)c1cccc2c1Cc1c-2[nH]c2ccc(Cl)cc12	26183140	PFJIJVIWWBLMQK-UHFFFAOYSA-N	283.714	4.091	0	1	CIAF	
Fc1ccccc1C1(c2nnc3n2CCCCCC3)CCC1	29044814	JHVLIEDMRZFYKF-UHFFFAOYSA-N	299.393	4.004	0	1	CIAF	
CCN1Cc2c(ccc(C)c2C)[C@H](c2ccccc2)C1	40565271	KXHNOIFAYOEWOY-IBGZPJMESA-N	265.400	4.271	0	1	CIAF	
Oc1cc(Nc2cccnc2)cc(-c2ccccc2)c1	66103079	DOCZXPVAFPIVML-UHFFFAOYSA-N	262.312	4.198	0	1	CIAF	
Cc1cncc(SC23CC4CC(CC(C4)C2)C3)c1	103218668	OPDJMRMCHZJNJG-UHFFFAOYSA-N	259.418	4.451	0	1	CIAF	
COc1cc(/C=C\c2ccc(F)cc2)cc(OC)c1OC	103246364	KLKCUFHJSWNZBT-PLNGDYQASA-N	288.318	4.022	0	1	CIAF	
c1ccc(-n2ncc3c2-c2ccccc2SC3)cc1	169323427	KRUFBAMJIMIEGJ-UHFFFAOYSA-N	264.353	4.145	0	1	CIAF	
Cc1c(F)ccc2nc(-c3ncccc3C(F)(F)F)[nH]c12	587108389	LPZWFYLZWWSQJJ-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
CC[C@@H](Oc1ccccc1F)c1nc2c(C)nc(C)cc2[nH]1	587156221	QPHIBEBIPMIITR-CQSZACIVSA-N	299.349	4.244	0	1	CIAF	
Nc1c(-c2nc3cc(F)c(F)cc3[nH]2)ccc2ccccc12	587253700	NRWVUNSLKZBKIC-UHFFFAOYSA-N	295.292	4.244	0	1	CIAF	
C[C@]1(CC2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587524492	NTMSYQKWPKTNTR-IBGZPJMESA-N	284.399	4.480	0	1	CIAF	
CC(C)CC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587527848	WXRUJOSUQQLTIC-AWEZNQCLSA-N	272.388	4.335	0	1	CIAF	
c1ccc(-c2cccc(Cc3nc4cccnc4[nH]3)c2)cc1	587962765	XZYCYLLOMKHTQW-UHFFFAOYSA-N	285.350	4.216	0	1	CIAF	
CCCCc1cc2nn(-c3ccccc3)cc2c(C)n1	1857651616	LFGNDMPCHDJLCL-UHFFFAOYSA-N	265.360	4.072	0	1	CIAF	
Cc1cc(O)c2c(c1)O[C@]1(C(C)C)CC[C@@H](C)C[C@@H]21	2356283979	JEAPTBQDYOJQDQ-ZUCKAHLUSA-N	260.377	4.391	0	1	CIAF	
COc1cc(OC)cc(-c2cc3cc(F)ccc3cn2)c1	61968987	HPCYMWQWRRIPEQ-UHFFFAOYSA-N	283.302	4.058	0	3	CIAF	
Cc1ccc(-c2cn3c(n2)sc2cc(O)ccc23)cc1	28528501	ZWSCEQLXKSQDHD-UHFFFAOYSA-N	280.352	4.230	0	1	CIAF	
FC(F)(F)c1ccc([C@H]2CC(c3ccoc3)=NO2)cc1	66075230	JZOHLRNNTGNKGA-CYBMUJFWSA-N	281.233	4.164	0	1	CIAF	in-vivo
CCOc1ccccc1-c1nc(CNc2ccccc2)co1	72185235	LDAVTHRYTVJDSG-UHFFFAOYSA-N	294.354	4.352	0	1	CIAF	
O=c1cc(-c2ccccc2)nc2cc(-c3ccccc3)ccn12	73168951	FHZZWAOTGHSUCY-UHFFFAOYSA-N	298.345	4.029	0	1	CIAF	
CC(C)CCN1CC[C@@]2(C)c3cc(F)ccc3C[C@H]1[C@H]2C	100719805	QQOVHQPJWOEKRH-MDASCCDHSA-N	289.438	4.396	0	1	CIAF	
Oc1c2nc3ccccc3c-2ncn1CCC1=CCCCC1	101499999	KHLYPNYZYMYTHL-UHFFFAOYSA-N	293.370	4.132	0	1	CIAF	aggregator
CC[C@@]1(C)C[C@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1	586886542	CLRNDJUHPWAIDG-ZANVPECISA-N	284.281	4.365	0	1	CIAF	
COc1cccc2nc(/C=C/c3ccc(F)cc3F)[nH]c12	587151235	RDMWQNDPYRXKJM-SOFGYWHQSA-N	286.281	4.020	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3cccc(F)c3[nH]2)c1F	587151759	IKVWVLJNIGBSAF-VHSXEESVSA-N	288.272	4.251	0	1	CIAF	
O=C1C[C@H]([C@@H]2C[C@H]3C=C[C@H]2C3)Oc2c1ccc1c2CCCC1	587528206	YXSFMCLRNDCIJS-PYNVLSHCSA-N	294.394	4.111	0	1	CIAF	
C[C@H]1CN(C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1	13779634	XGBBSWHUIPWRCP-HNAYVOBHSA-N	287.447	4.324	0	1	CIAF	
Cc1cc(O)ccc1N1CCc2c(C)nc3ccccc3c21	27625178	HMBVZGJJMCCWHH-UHFFFAOYSA-N	290.366	4.251	0	1	CIAF	
FC(F)(F)Oc1ccc2c(c1)[nH]c1ccccc12	53313721	AKPHYUFLAWJLFA-UHFFFAOYSA-N	251.207	4.220	0	1	CIAF	in-vivo
COc1c2c(nn1-c1ccc(C)cc1)[C@]1(C)CC[C@H]2C1(C)C	143324976	LLZZIUXEXKHAHP-KUHUBIRLSA-N	296.414	4.364	0	1	CIAF	
O=C(O)C1(Sc2ccnc3ccc(C4CC4)cc23)CCC1	220121530	SUEHWPJKAYDVPJ-UHFFFAOYSA-N	299.395	4.212	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1	586887743	HMYLBICLKZMWKN-SREIQFSDSA-N	270.163	4.168	0	1	CIAF	
Cc1c(Cl)ccc2nc(CCc3cccc(O)c3)[nH]c12	586897203	UMLTXDXSWPIENK-UHFFFAOYSA-N	286.762	4.016	0	1	CIAF	
C[C@H](SCc1ccccc1)c1nc2cccc(O)c2[nH]1	586963929	SMBCBRRKDXLAKQ-NSHDSACASA-N	284.384	4.263	0	1	CIAF	
Oc1c(-c2ccc(Cl)cc2)[nH]c2cc(F)ccc12	587633267	XEDBBJYBRJZNRN-UHFFFAOYSA-N	261.683	4.333	0	1	CIAF	
CC/C=C\[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587821407	UUPMLZISPDQCCD-IZHRFQRHSA-N	298.199	4.130	0	1	CIAF	
CCCC/C=C/c1nc2c(Cl)c(Cl)cnc2[nH]1	587965141	HJTXISOGFNEKNS-AATRIKPKSA-N	270.163	4.468	0	1	CIAF	
Cc1nc2ccccc2n1C(=O)c1cccc2ccccc12	1772581759	MBCLKEZDZBEIIE-UHFFFAOYSA-N	286.334	4.186	0	1	CIAF	
Cc1ccc2oc(=S)n(Cc3ccc(F)c(O)c3)c2c1	1772594265	RKIIMYINDMLBJA-UHFFFAOYSA-N	289.331	4.165	0	1	CIAF	
CC(C)=CCc1c(O)cc(C=Cc2ccc(O)cc2)cc1O	2356470324	WWFOQQIWOKJBSJ-UHFFFAOYSA-N	296.366	4.483	0	1	CIAF	
Cc1cccc(-c2c[nH]c([C@H](O)c3cc(C)cc(C)c3)n2)c1	61903566	XDJXNFZIMWADLQ-GOSISDBHSA-N	292.382	4.084	0	3	CIAF	
COc1ccc2c(c1)-c1nc(-c3ccccc3)[nH]c1CCC2	13440051	AOBJTWDVQLXNDW-UHFFFAOYSA-N	290.366	4.241	0	1	CIAF	
CC(=N)c1c(O)n(-c2cccc(Cl)c2)c2ccccc12	27517730	MYSAFVBXSIEXNF-UHFFFAOYSA-N	284.746	4.377	0	1	CIAF	
CCCCN(CCCC)[C@H]1C[C@@H]1c1cccc(O)c1	28108585	PDBZVLNUNOGADS-SJORKVTESA-N	261.409	4.150	0	1	CIAF	
COc1ccc(C2=Cc3ccccc3CC2)c(OC)c1OC	28651074	WOSGVZBVAWUJJN-UHFFFAOYSA-N	296.366	4.199	0	1	CIAF	in-vivo
C=C/C(C)=C/CC/C(C)=C/c1cc(C(=O)OC)co1	34553624	SOGGMEVKELOHJA-QYFNTBEASA-N	260.333	4.382	0	1	CIAF	
Clc1cccnc1-c1ccc(N2CCCCCC2)nc1	45254881	IOGGUIGNMLVTMV-UHFFFAOYSA-N	287.794	4.177	0	1	CIAF	
C[n+]1cc(Nc2cccc(Cl)c2)cc2ccccc21	66157041	ROCRHSZWLYREBZ-UHFFFAOYSA-N	269.755	4.061	0	1	CIAF	
CC1(C)CCCN(CCC[C@@H]2CCCc3[nH]ccc32)C1	73199368	HZCJOMWKTCLDET-HNNXBMFYSA-N	274.452	4.337	0	1	CIAF	
CCc1cc(=O)c2ccc(OCc3ccccc3)c(C)c2o1	82157283	BMISCMKQSWJZFA-UHFFFAOYSA-N	294.350	4.243	0	1	CIAF	
CCCCOCCCNc1cc(-c2cccc(C)c2)ncn1	82161500	RFLHWPKPCDGUOK-UHFFFAOYSA-N	299.418	4.071	0	1	CIAF	
Oc1ccc(-c2cscc2-c2ccc(O)cc2)cc1	84733636	XRBIRTSRCDSKND-UHFFFAOYSA-N	268.337	4.493	0	1	CIAF	
C[C@]12CCC(P(O)O)=CC1=CCc1cc(Cl)ccc12	100827285	WSQFYQIDRSNWBE-HNNXBMFYSA-N	294.718	4.054	0	1	CIAF	
C/C(=C\c1cc(=O)c2ccccc2o1)c1ccccc1	103199654	CJMUAPCLQWBLNK-ACCUITESSA-N	262.308	4.354	0	1	CIAF	
Fc1cccc(F)c1C1=N[C@@H](c2ccccc2Cl)CO1	103293109	IJFDGARITQKLGZ-CYBMUJFWSA-N	293.700	4.136	0	1	CIAF	
CSCCO/C(O)=C1\Sc2cc(C)ccc2N=C1C	104050726	KIANRGSUBPOBEP-YPKPFQOOSA-N	295.429	4.300	0	1	CIAF	
OCCCCCC[C@@H]1CC[C@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1	231931951	OPEALXSBJSNYAZ-CTISPVFFSA-N	262.437	4.248	0	1	CIAF	
CCCCCc1cc2c(CCCCCN)cccc2[nH]c1=N	473118655	KXRSZOZNBMLFPT-UHFFFAOYSA-N	299.462	4.052	0	1	CIAF	
Cc1ccc2ccccc2c1-c1nc2c(Cl)ncnc2[nH]1	586883185	HWTNENTWVIUXTO-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
COc1ccc(-c2nc(O)c(-c3ccccc3)s2)cc1	595660	YQAKORGQQCUKEJ-UHFFFAOYSA-N	283.352	4.191	0	1	CIAF	in-vivo
CCOC(=O)n1c2ccccc2c2cc(C)ccc21	14590818	OZYJBMQHTNVEAD-UHFFFAOYSA-N	253.301	4.108	0	1	CIAF	endogenous,in-man
CCC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc3ccccc3c1)N2	36469702	OLNNUDMXMOFMLE-PNYFIKQUSA-N	293.410	4.043	0	1	CIAF	
O=C(O)/C=C(/CCc1cccc(Cl)c1)c1ccccc1	43060872	KAYAXPZXCMOYJV-QINSGFPZSA-N	286.758	4.441	0	1	CIAF	
CN(C)CC1(c2ccc(C(F)(F)F)cc2)CCCCC1	66066479	QIYANFXIRPCCFR-UHFFFAOYSA-N	285.353	4.469	0	1	CIAF	
CCC(CC)NCc1coc(-c2ccccc2Cl)n1	72100884	QMXZMQWEQAJRLE-UHFFFAOYSA-N	278.783	4.273	0	1	CIAF	
COc1cc(/C=C/c2ccc(C(C)(C)C)cc2)oc(=O)c1	82155464	DJDGKNOLKXZSFR-JXMROGBWSA-N	284.355	4.116	0	1	CIAF	
Fc1cccc2nc(-c3ncsc3-c3ccccc3)[nH]c12	587027712	HDAHBQRIEPYYSU-UHFFFAOYSA-N	295.342	4.493	0	1	CIAF	
O=C1c2ccccc2-c2cc(C(F)F)nc3cccc1c23	587104591	ZCXJGPHPJYUEDM-UHFFFAOYSA-N	281.261	4.384	0	1	CIAF	
c1coc([C@H]2Nc3c(ccc4c3CCCC4)[C@@H]3OCC[C@H]23)c1	1857568789	CGIFNWNADUDPFW-MNEFBYGVSA-N	295.382	4.403	0	1	CIAF	
C[C@@H]1C[C@H](CCCCCCN(C)C)[C@H]2CCCN(C)[C@H]2C1	2356527699	HGLGMSLCYPFSOU-HCXYKTFWSA-N	294.527	4.255	0	1	CIAF	
CCCC1CCC(C(=O)Nc2ccc(Cl)cn2)CC1	243374	SXMUEVLORVWCDY-UHFFFAOYSA-N	280.799	4.280	0	1	CIAF	
Fc1ccc(-c2nc3sccn3c2-c2ccncc2)cc1	63539254	PYDWRLNPMMKKCI-UHFFFAOYSA-N	295.342	4.264	0	1	CIAF	
O[C@@H]1CCCc2c(-c3ccc(C(F)(F)F)cc3)cncc21	205708231	KBBRBRKYZRGNMV-OAHLLOKOSA-N	293.288	4.137	0	1	CIAF	
Cc1ccc(N2C=CN(Cc3ccccc3)/C2=C/N=O)cc1	377848810	DNUKVBNUZNVXJJ-AQTBWJFISA-N	291.354	4.354	0	1	CIAF	
Cc1ccc(OCc2nc3cc(Cl)c(F)cc3[nH]2)cc1	587565993	ZBDLIQOKKGTNMG-UHFFFAOYSA-N	290.725	4.243	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1[C@H](C)NC(=O)OC(C)(C)C	587635508	MQHOCNKOZSRBKU-JTQLQIEISA-N	292.354	4.201	0	1	CIAF	
Clc1ccnc(Nc2ccc3ccccc3n2)c1	653740463	QRSKDJSSUHRYKO-UHFFFAOYSA-N	255.708	4.027	0	1	CIAF	
COC1=C2C=CO[C@H]2C=CC1=CC=Cc1ccccc1	2356739528	HKKZOACEVJJVAR-KRWDZBQOSA-N	264.324	4.009	0	1	CIAF	
CC[C@H](C)C=C(C)C=Cc1cc(O)c(C)c(O)c1C=O	2356862419	VANGVRQDFZGVJU-NSHDSACASA-N	274.360	4.224	0	1	CIAF	
CCc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1	5809707	ATPLLJHVRJWGIN-KHPPLWFESA-N	298.382	4.445	0	1	CIAF	
CC[C@@H](C)[C@@H]1C=CCCCC(=O)N1Cc1ccc(C)cc1	17721585	CRLVLPNMCOKTOS-AEFFLSMTSA-N	285.431	4.478	0	1	CIAF	
Cn1c2c(c3ccc(O)cc31)CCSc1ccccc1-2	34801462	MYTWZEUCXJEBME-UHFFFAOYSA-N	281.380	4.199	0	1	CIAF	
CC(C)CCN(c1ccc(O)cc1)c1ccc(O)cc1	40975669	NJUAOIGKNOUCAZ-UHFFFAOYSA-N	271.360	4.282	0	1	CIAF	
CCC[C@@](C)(Cc1ccc(O)cc1)c1ccc(O)cc1	45288181	KVLMFFRRCDTRCT-SFHVURJKSA-N	270.372	4.398	0	1	CIAF	
CCC1=C[C@H]2Cc3nc4oc(C)c(C)c4c(N)c3[C@@H](C1)C2	45303293	UGAUTTFBNQGETK-OLZOCXBDSA-N	282.387	4.413	0	1	CIAF	
CCC(=O)NCC1=Cc2ccccc2[C@@H](c2ccccc2)C1	82149642	TYFRGGZXVLFVLA-LJQANCHMSA-N	291.394	4.132	0	1	CIAF	
Cc1cccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c12	587160616	DUGOUQSWUPHQRV-KGLIPLIRSA-N	266.319	4.282	0	1	CIAF	
CC[C@@H]1CCCCN1C(=O)c1c(C)[nH]c2cc(F)ccc12	587637141	WEVAEXHTDVBPEA-CYBMUJFWSA-N	288.366	4.020	0	1	CIAF	
CCN1CCc2c([nH]c3ccccc23)Cc2ccccc2C1	28567901	GILRVKMKQIBKOK-UHFFFAOYSA-N	290.410	4.137	0	1	CIAF	
O=c1oc(-c2ccccc2Cl)nc2cccc(Cl)c12	53298485	UZCDIFQXYCIQAK-UHFFFAOYSA-N	292.121	4.162	0	1	CIAF	
c1ccc(-c2cccc(-c3cc(NC4CC4)ncn3)c2)cc1	82161375	QWOSQVPBPYQCMQ-UHFFFAOYSA-N	287.366	4.385	0	1	CIAF	
CCCc1ccc(Oc2cccc(OC)c2)c(O)c1	95578557	CDUMCUAPAVXBLQ-UHFFFAOYSA-N	258.317	4.146	0	1	CIAF	
Fc1ccc(C[C@H]2CC(c3ccc(Cl)cc3)=NO2)cc1	95583130	WPXJXMALVRCFPX-HNNXBMFYSA-N	289.737	4.215	0	1	CIAF	
Cc1ccc2c(c1)[C@](O)(C(F)(F)F)c1cccc(C)c1-2	143261631	DOTULEYKPUTOIA-HNNXBMFYSA-N	278.273	4.082	0	1	CIAF	
O=C(/C=C/c1ccc2cc[nH]c2c1)Nc1cccc(Cl)c1	169353185	WOVWGHQZGPFCBS-FNORWQNLSA-N	296.757	4.473	0	1	CIAF	
O=C(O)c1ccccc1/C=C/c1nc2cccc(Cl)c2[nH]1	586880926	DEOVUSSRNNIGLO-CMDGGOBGSA-N	298.729	4.085	0	1	CIAF	
Cc1ccc2ccccc2c1-c1nc2cccc(O)c2[nH]1	586883637	MGGHBKXXZNMKTD-UHFFFAOYSA-N	274.323	4.397	0	1	CIAF	
Fc1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1	586891638	URIBLCPCJDLDPM-KBXCAEBGSA-N	278.330	4.074	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3ccc(O)cc3Cl)nc2c1	587056200	ZTJJMTZRRODRCR-UHFFFAOYSA-N	276.698	4.036	0	1	CIAF	
CCC[C@@H](c1nc2cc(Cl)cnc2[nH]1)C(C)C	587954648	DDVJIKXVELHSQE-SNVBAGLBSA-N	251.761	4.151	0	1	CIAF	
Oc1ccc2nc(-c3cccc4c(O)cccc34)oc2c1	3817711	JHOZVRGNIYFYHE-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	in-vivo
CCc1cccc(-c2ccc([C@@H](C)C(=O)O)cc2)c1	26850125	NXNPVWSOBXWFAA-GFCCVEGCSA-N	254.329	4.104	0	1	CIAF	in-vivo
CN(C)CC/C(=C1/C[C@@H]2CC[C@H]1C2)c1ccccc1	72266860	YZIDXWNNAXTCQH-BRDLOHTJSA-N	255.405	4.212	0	1	CIAF	in-man
Cc1cc2c(cc1C)Nc1c(c(=O)oc3ccc(F)cc13)N2	101414609	OTRYYTNGEOEBKH-UHFFFAOYSA-N	296.301	4.350	0	1	CIAF	
Cc1ccc(O[C@@H](C)C(=O)[C@@H](C)Oc2ccc(C)cc2)cc1	169322315	MVQURZKVLVSKSD-IYBDPMFKSA-N	298.382	4.107	0	1	CIAF	
CC[C@@H](Oc1ccccc1F)c1nc2cccc(F)c2[nH]1	587154643	GGYRLVQXRBAXLK-CYBMUJFWSA-N	288.297	4.371	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(F)cc3[nH]2)c1	587160555	DFGOAHGSSWKZAZ-STQMWFEESA-N	270.282	4.112	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC(C)C)(C(C)(C)C)O2	587403767	QOANMEKFUFCEDJ-SFHVURJKSA-N	289.419	4.373	0	1	CIAF	
CCc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1	587534077	VLNBWGSROYCNFY-SFHVURJKSA-N	296.366	4.427	0	1	CIAF	
Fc1ccc(Nc2nnc(C(F)(F)F)s2)cc1Cl	88754	VLCLVWUAZTVFBV-UHFFFAOYSA-N	297.664	4.093	0	3	CIAF	
c1nc(C2CCCCC2)cc2cc3c(cc12)OCO3	61968967	HWYIWNMCRPPXAV-UHFFFAOYSA-N	255.317	4.011	0	3	CIAF	
C=Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O	254095541	BFKMKTXWLSOMEF-VQJXYJGWSA-N	298.426	4.252	0	3	CIAF	
Clc1ccc(C2=NO[C@H](c3ccccc3Cl)O2)cc1	40917181	BIUVSJVOYHXIQI-CQSZACIVSA-N	294.137	4.401	0	1	CIAF	
CC(C)N(CCC(=O)c1ccsc1)Cc1ccccc1	45372657	UFNAODLLJPXBCF-UHFFFAOYSA-N	287.428	4.232	0	1	CIAF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3ccccc3[nH]2)n1	587079073	GKEJQEQATMZQPV-SECBINFHSA-N	274.755	4.051	0	1	CIAF	
Cc1c(Cl)ccc2nc(-c3cc(F)c(N)c(F)c3)[nH]c12	587135274	XVJGOEJTEKPBFY-UHFFFAOYSA-N	293.704	4.052	0	1	CIAF	
CCc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587407301	ZPOIHKMMAFANFK-LJQANCHMSA-N	295.382	4.020	0	1	CIAF	
CCCCc1c(-c2cn(C)nc2C)[nH]c2cccc(F)c12	587636364	YMCJQCGGYXQUKS-UHFFFAOYSA-N	285.366	4.359	0	1	CIAF	
CC(=O)O[C@]1(C)CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@H]31)C2(C)C	2356471193	RBKZSYFCQJXCHB-IQTBDGIPSA-N	264.409	4.037	0	1	CIAF	
CC[C@@H]1CCN2CCc3c([nH]c4ccccc34)CC[C@H]1C2	2356617008	NILVXHVRQIFNHC-CABCVRRESA-N	282.431	4.005	0	1	CIAF	
C[C@]1(O)CCC[C@]2(C)[C@@H]3CC[C@]4(C)CCO[C@@H]4C3=CC[C@H]12	2356719714	FWTKVIBNWCLLSZ-VUQDICHWSA-N	290.447	4.079	0	1	CIAF	
Cc1ccccc1NC1=NC(=O)C[C@H](c2ccccc2)S1	1021995	KQXPYTWTWBLOKP-OAHLLOKOSA-N	296.395	4.168	0	3	CIAF	
CCCCC/C=C\CCC(=O)CCCCCCO	5049599	HVUVWFDIXGAFRS-SREVYHEPSA-N	254.414	4.415	0	1	CIAF	
CN1CCC([C@@H](Oc2ccc(F)cc2)c2ccccc2)CC1	13531024	BQIQAOQZVFSJSL-IBGZPJMESA-N	299.389	4.288	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@@H]1N2C	26984034	QCRUGFCHRLZVTK-TVFCKZIOSA-N	257.421	4.361	0	1	CIAF	
Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)oc2c1	28391550	CEAARYLECHJRSD-UHFFFAOYSA-N	281.355	4.373	0	1	CIAF	in-vivo
CCSC(=S)S[C@@H](C)C(=O)c1ccccc1	28710011	RNOPIZBRDCIWGY-VIFPVBQESA-N	270.444	4.029	0	1	CIAF	
Cc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1	29044658	XSXASYVDBXMZSI-UHFFFAOYSA-N	295.430	4.173	0	1	CIAF	
CC1(C)N[C@@H]2Cc3[nH]c4ccccc4c3[C@]3(C)CC[C@H]1C[C@H]23	38242575	KOXKDXVJYQKHLF-WMHAJJRKSA-N	294.442	4.148	0	1	CIAF	
Oc1ccc(Nc2ncc(-c3ccc(Cl)cc3)o2)cc1	49427013	FRTCERGVOCHWGH-UHFFFAOYSA-N	286.718	4.444	0	1	CIAF	
CCCCc1ccc(-c2cc(NC3CC3)ncn2)cc1	82160703	UCNSRUIJTNOMMT-UHFFFAOYSA-N	267.376	4.061	0	1	CIAF	
Cc1onc(-c2ccc(Cl)o2)c1-c1ccc(N)cc1	103270002	MEEQMSFMUXWSIT-UHFFFAOYSA-N	274.707	4.146	0	1	CIAF	
CCCCCN1[C@H]2CCC[C@@](c3cccc(O)c3)(C2)[C@@H]1C	299846650	JCBHYDZVEVALEX-VDZJLULYSA-N	287.447	4.467	0	1	CIAF	
Clc1cnc2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1	586884572	RALGMKHFKAWTFH-XQDRIVNHSA-N	287.794	4.079	0	1	CIAF	
Cc1ccc2nc(/C=C\c3ccsc3)[nH]c2c1C	587026653	WLLSMXKBPGNSEM-XQRVVYSFSA-N	254.358	4.412	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC(C)C)(C1CC1)O2	587404631	GKFPLFIQDCILJW-SFHVURJKSA-N	287.403	4.127	0	1	CIAF	
CCC[C@]1([C@H](C)CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587442661	MSRKEPIBHBASOK-YRILPIOLSA-N	288.387	4.028	0	1	CIAF	
CC1=C(C)C[C@@](C)([C@H]2NCCc3c(C)ccnc32)CC1	963068712	CMCFDUAINAAMNX-ROUUACIJSA-N	270.420	4.103	0	1	CIAF	
CC(C)COc1ccc(-c2nnc(-c3ccco3)o2)cc1	420033	KRWCJEOQWFWVNY-UHFFFAOYSA-N	284.315	4.031	0	3	CIAF	
Cc1ccn2c(CSCc3ccccc3)c(C)nc2c1	3647244	LZBXMMMAUBLJNO-UHFFFAOYSA-N	282.412	4.385	0	1	CIAF	
c1ccc2c3c(cnc2c1)NC1(CCCCC1)N=N3	26502774	KFIVOGBYGMBKIH-UHFFFAOYSA-N	252.321	4.404	0	1	CIAF	
[O-][n+]1ccc(C2CCCCC2)c(Oc2ccccc2)c1	27899048	UAUWTRYSLMCQIG-UHFFFAOYSA-N	269.344	4.160	0	1	CIAF	
CCCc1cc2c(s1)CN(C)C[C@H]2c1ccc(F)cc1	38157563	SIKYUYQNMZUMHE-INIZCTEOSA-N	289.419	4.417	0	1	CIAF	
Clc1ncoc1-c1cn(CC2CC2)c2ccccc12	103292206	NZVIEYPCSWUBLP-UHFFFAOYSA-N	272.735	4.360	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3cc(F)cc(F)c3[nH]2)c1	587161307	MMUJPJIASQQVGX-VXGBXAGGSA-N	288.272	4.251	0	1	CIAF	
CCn1cccc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587514403	XPPWUDFBXNUZCH-SFHVURJKSA-N	295.382	4.093	0	1	CIAF	
O=C1C[C@]2(CC[C@H]2C2CC2)Oc2c1ccc1c2CCCC1	587524157	KTPIOCRHWNNTJL-LPHOPBHVSA-N	282.383	4.089	0	1	CIAF	
C[C@]12C[C@@H]1CCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587528973	HFOPKGHMGVTJDQ-GKCIPKSASA-N	296.410	4.480	0	1	CIAF	
c1ccc(-c2cc3c4c(c2)Oc2ccccc2N=C4NN3)cc1	1911580436	MPWVPYPWJLFVKY-UHFFFAOYSA-N	299.333	4.468	0	1	CIAF	
COc1ccc(/C=C/c2cc(C)c(O)c(C)c2)cc1	10997	HVNXFBRCWJSKQC-SNAWJCMRSA-N	254.329	4.188	0	1	CIAF	
CC1(C)Oc2ccccc2[C@@H]2CC(c3cccs3)=NN21	278078	GBEZBSZVNHWEFU-ZDUSSCGKSA-N	284.384	4.028	0	1	CIAF	
Oc1ccccc1Nc1ccc(Cl)cc1Cl	2047635	PPZLXGFYVBKTGK-UHFFFAOYSA-N	254.116	4.443	0	1	CIAF	in-vitro
CCNC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)C	29318365	BSURDEZWFDLQNC-RCSINJDYSA-N	265.441	4.478	0	1	CIAF	
CN(C)CCCOC1=Cc2ccccc2Cc2ccccc21	84741490	UMUJQIXDMGOLBI-UHFFFAOYSA-N	293.410	4.057	0	1	CIAF	
Clc1cccc([C@H]2OCCc3c2[nH]c2ccccc32)c1	209390211	XZWXIUYGFFJGCO-QGZVFWFLSA-N	283.758	4.483	0	1	CIAF	
COc1cc2ccc3c(=O)cc(-c4ccccc4)oc3c2o1	238760049	WUNWYGDNBALURJ-UHFFFAOYSA-N	292.290	4.215	0	1	CIAF	
c1ccc(COc2ccc3nc(C4CCC4)[nH]c3c2)cc1	586885080	VUOVBFXRJATVDV-UHFFFAOYSA-N	278.355	4.409	0	1	CIAF	
C[C@@H]1O[C@H]1c1nc2ccc(Sc3ccccc3)cc2[nH]1	586917840	WEOSCSWXDWAGQT-ZUZCIYMTSA-N	282.368	4.174	0	1	CIAF	
Cc1nccc2[nH]c(-c3ncsc3-c3ccccc3)nc12	587027347	CFHHKSCWYQCUFG-UHFFFAOYSA-N	292.367	4.057	0	1	CIAF	
Oc1ccc(-c2nc3ccc(Cl)cc3[nH]2)c(Cl)c1	587054144	LJYHXCKJXQZSEI-UHFFFAOYSA-N	279.126	4.242	0	1	CIAF	
COc1c2ccoc2nc2c3c(ccc12)C=CC(C)(C)O3	685935426	DKNUDTGFZIHLPC-UHFFFAOYSA-N	281.311	4.174	0	1	CIAF	biogenic,in-vitro
Fc1ccc(-c2ccccc2NCCCn2ccnc2)cc1	1772656569	JDQKPDYNHSJYNR-UHFFFAOYSA-N	295.361	4.191	0	1	CIAF	
CCCCC[C@@H](O)C=CCCCCCCCC(=O)O	2356747634	JXWASSOXIPAXFH-OAHLLOKOSA-N	270.413	4.299	0	1	CIAF	
CCSc1ccc(-c2cnccn2)c2c1C(=O)C[C@@H](C)C2	3994342	LGRQUGHDTPHNOB-NSHDSACASA-N	298.411	4.021	0	1	CIAF	
CC(C)(C)c1ccc(SCC(=O)C(F)(F)F)cc1	5355571	IOMGOZDEWSEFKA-UHFFFAOYSA-N	276.323	4.208	0	1	CIAF	
CN(C(=N)Nc1cccc2ccccc12)c1ccccc1	13733847	MIEXNKQXOFAAIR-UHFFFAOYSA-N	275.355	4.323	0	1	CIAF	
CCCN(CCC)[C@H]1C[C@@H]1c1ccccc1Br	13755477	ACQHMFVIQVCMBR-HIFRSBDPSA-N	296.252	4.427	0	1	CIAF	
CN(C)c1cccc(-c2cn3c(n2)sc2ccccc23)c1	27305555	ITSRVMZRHDGTLC-UHFFFAOYSA-N	293.395	4.282	0	1	CIAF	
Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1	28531000	MCYCMAVHVQGDNE-UHFFFAOYSA-N	270.115	4.074	0	1	CIAF	in-vivo
CCCC1=NN(C(=O)OC2CCCCC2)[C@@H](CCC)N=N1	40505250	QZQYIURYCPHRCK-AWEZNQCLSA-N	294.399	4.463	0	1	CIAF	
CSc1ccc(Cc2ccccc2CN(C)C)cc1	40951723	QBOITYXCKDGUNE-UHFFFAOYSA-N	271.429	4.061	0	1	CIAF	
Cc1cc2occ(C(=O)c3ccc(Cl)cc3)c2cc1O	95593694	FGXNCKGGNGKVBT-UHFFFAOYSA-N	286.714	4.331	0	1	CIAF	
Fc1cccc(-c2nc3ccc(N4CCCCC4)nc3o2)c1	96911328	MKPHXBPQXKVPAY-UHFFFAOYSA-N	297.333	4.019	0	1	CIAF	
COC(=O)C1=C(c2cccc(Cl)c2Cl)[C@H]2CC[C@H]1C2	101095386	VVUGHDDSABIECT-IUCAKERBSA-N	297.181	4.350	0	1	CIAF	
C1=C(c2ccccc2)Cc2c1nc1cccc3c1c2CC3	587215922	WYQKIEODINNMEN-UHFFFAOYSA-N	269.347	4.430	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H](C)C1)CC2=O	587483529	QTIVKWJKUZQRGD-KPZWWZAWSA-N	288.387	4.259	0	1	CIAF	
COc1cccc([C@H](C)Cc2nc3ccc(F)cc3[nH]2)c1	587930010	FFPQZPPSAOTOKZ-LLVKDONJSA-N	284.334	4.057	0	1	CIAF	
Cc1cc([C@H]2c3c(F)cccc3C[C@H]3CCCN23)ccc1F	963101569	DMLUXETYDQOASS-BEFAXECRSA-N	299.364	4.383	0	1	CIAF	
Cc1cccc([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)c1	963108498	PFLZCOFVCQTVGG-QFBILLFUSA-N	281.374	4.244	0	1	CIAF	
C/C(=C\C(=S)Nc1ccccc1)Nc1ccccc1	102875595	NDEYJZJJXSJYSF-OUKQBFOZSA-N	268.385	4.442	0	3	CIAF	
Cc1cc(C)c(N[S@@](=O)c2cccc(Cl)c2)c(C)c1	6484283	LWWCNQDZVSVWRO-LJQANCHMSA-N	293.819	4.400	0	1	CIAF	
Clc1nc2cc3c(cc2cc1-c1ccccc1)OCO3	14944890	TWSDEOXKXYWQFW-UHFFFAOYSA-N	283.714	4.284	0	1	CIAF	
c1ccc(CNc2cc(-c3ccccc3)ccn2)cc1	45301717	UNEFQWBZHLJYSW-UHFFFAOYSA-N	260.340	4.361	0	1	CIAF	
Oc1ccccc1CCC1=NO[C@@H](CCc2ccccc2)C1	49069014	JLQNOXGHAYHLFK-SFHVURJKSA-N	295.382	4.103	0	1	CIAF	
Clc1ccc(-c2cnc(NC3CCCC3)[nH]2)cc1	72112083	YBXZWMZQYUNWNW-UHFFFAOYSA-N	261.756	4.085	0	1	CIAF	
C[C@@H](CCc1ccc2c(c1)-c1ccccc1CC2)CC(=O)O	169321028	LWHYQVFAHZASJH-AWEZNQCLSA-N	294.394	4.496	0	1	CIAF	
COC(=O)c1ccc(C)c(-c2ccc3cc(O)ccc3c2)c1	299828240	UBZVWIVJKIRXLB-UHFFFAOYSA-N	292.334	4.307	0	1	CIAF	
Oc1ccc(-c2nc3cc(Cl)c(F)cc3[nH]2)c(Cl)c1	587054573	OQANBQKOZAGZLW-UHFFFAOYSA-N	297.116	4.381	0	1	CIAF	
Cc1ccc2nc(CCc3ccccc3F)[nH]c2c1C	587149839	NGULSYNYXRKMOW-UHFFFAOYSA-N	268.335	4.104	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C[C@H](C)c1ccccc1)O2	587405308	KJOTZCFSVUBGSA-DZGCQCFKSA-N	295.382	4.105	0	1	CIAF	
CCc1ccc2nc(COc3ccc(C)cc3OC)[nH]c2c1	587563718	HRMWOIQJKBCUNE-UHFFFAOYSA-N	296.370	4.021	0	1	CIAF	
Fc1ccc2c(c1)-c1cc(n(-c3ccccc3F)n1)O2	587873084	BXHOJNLGDNHMGH-UHFFFAOYSA-N	270.238	3.923	0	1	CIAF	
C1=C(c2cccnc2-c2ccccc2)[C@H]2CC[C@@H](CC1)N2	13537446	ULJPZVLIHRAUKR-CRAIPNDOSA-N	276.383	4.046	0	1	CIAF	
c1ccc(-c2cc(Cn3ccnc3)cc3cccnc23)cc1	13814074	PBPLGORPOONLEQ-UHFFFAOYSA-N	285.350	4.147	0	1	CIAF	in-vivo
CN1CCC(O[C@@H](c2ccccc2)c2ccc(F)cc2)CC1	28528276	FVNRACWTXJGGSO-IBGZPJMESA-N	299.389	4.026	0	1	CIAF	
C=Cc1cccc2c1N(CCC)Cc1cc3c(cc1-2)OCO3	28640992	VMAHANDLYPJQFD-UHFFFAOYSA-N	293.366	4.455	0	1	CIAF	
CN(C)c1ccc(CCc2ccnc3ccccc23)cc1	36381100	BXZAYMBFYLZLSW-UHFFFAOYSA-N	276.383	4.086	0	1	CIAF	
CCCCC1(CCCC)C(=O)Nc2ccccc2C1=O	49072827	CQQKNPICGRONFP-UHFFFAOYSA-N	273.376	4.188	0	1	CIAF	
COc1ccc(-c2ccc(-c3cccc(O)c3)cc2)cn1	49088435	JEDOKEGGMJNKGY-UHFFFAOYSA-N	277.323	4.130	0	1	CIAF	in-vivo
O=C1Nc2ccccc2/C1=C\c1ccc2cccccc1-2	73243074	JASLPUAXLBHAQT-SFQUDFHCSA-N	271.319	4.284	0	1	CIAF	
Cc1ccsc1[C@@H]1C[C@H](O)Cc2cc(Cl)ccc2N1	299832824	WILCMTHXPHWDHF-OCCSQVGLSA-N	293.819	4.170	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1	586887724	HMYLBICLKZMWKN-INWYIAFRSA-N	270.163	4.168	0	1	CIAF	
Cc1nc(C2CC2)sc1-c1nc2cccc(F)c2[nH]1	587011097	CKWPCQHHBHYJDN-UHFFFAOYSA-N	273.336	4.011	0	1	CIAF	
COc1cc2nc(-c3sc(C4CC4)nc3C)[nH]c2cc1C	587011477	HOYCJESOXMHJDL-UHFFFAOYSA-N	299.399	4.189	0	1	CIAF	
Fc1ccc2nc([C@@H]3SCCc4sccc43)[nH]c2c1	587037833	ZFQWSDVPCBXPDS-CYBMUJFWSA-N	290.388	4.142	0	1	CIAF	
CC[C@@]1(c2cccc(C)c2)CC(=O)c2cc(C)cc(N)c2O1	587403839	RYGFJJMYITVTBQ-IBGZPJMESA-N	295.382	4.156	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C(F)(F)C(=O)OC)c(C)c2c1	587642296	QWZCYHFKQJUDCK-SECBINFHSA-N	295.329	4.255	0	1	CIAF	
N=C(N)c1ccc(-c2ccc(-c3cccc(F)c3)o2)cc1	653706714	OARVKTIMJZZKML-UHFFFAOYSA-N	280.302	4.037	0	1	CIAF	
Cc1ccc(-c2ncccc2OCc2ccccn2)cc1	1857773732	GEICNUUKZLWKET-UHFFFAOYSA-N	276.339	4.031	0	1	CIAF	
Cc1cc2cc(-c3ccc([C@@H](C)C(=O)O)cc3)ccc2[nH]1	13913030	PDXDLMMRHHPKPH-GFCCVEGCSA-N	279.339	4.331	0	1	CIAF	
CCN1CC[C@@H]2[C@H](C1)c1ccccc1[C@H]2c1ccccc1	27862628	UXXVAVBUYCGGEC-VAMGGRTRSA-N	277.411	4.258	0	1	CIAF	
CC[n+]1c(/C=C\c2ccc(OC)cc2)ccc2ccccc21	33652051	JQNFNPPIWROWFS-WQLSENKSSA-N	290.386	4.326	0	1	CIAF	
CC[C@@H](C)[C@@H]1/C=C/CCCC(=O)N1Cc1ccc(C)cc1	38140556	CRLVLPNMCOKTOS-ACIWDAPJSA-N	285.431	4.478	0	1	CIAF	
Fc1ccc(-c2cc(-c3cc(F)ccc3F)n[nH]2)cc1	96906727	OGDPNYLAFYGXQY-UHFFFAOYSA-N	274.245	4.161	0	1	CIAF	
CN(C)CCC[C@@H](c1ccncc1)c1cccc(Cl)c1	169349870	HRRQITFFXYKKTA-KRWDZBQOSA-N	288.822	4.209	0	1	CIAF	
CCO[C@@H]1C=C(CC/C=C(\C)CCC=C(C)C)C(=O)O1	238773020	PMIPZYUJQIUNJZ-DKGMDFAASA-N	278.392	4.305	0	1	CIAF	
Fc1c(F)c(F)c2[nH]c(/C=C/c3ccsc3)nc2c1F	587026511	VEGFVVXPIRAVLV-OWOJBTEDSA-N	298.264	4.351	0	1	CIAF	
CC1=CC[C@H]([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CC1	587406828	VXLANPBOUVKQLG-SCLBCKFNSA-N	285.387	4.048	0	1	CIAF	
C[C@@H]1C[C@](C)(C(=O)c2ccco2)C=C1c1ccco1	8689914	HBUOAYCERJCXHN-BZNIZROVSA-N	256.301	4.185	0	1	CIAF	
COc1ccc2c(c1O)CC[C@H]1C(C)(C)CCC[C@]21C	14660718	NBGGFOLUYCHNQZ-MAUKXSAKSA-N	274.404	4.431	0	1	CIAF	
Clc1ccc(Nc2nc(-c3ccccc3)no2)cc1	15770733	YUKWJZZCMIODEJ-UHFFFAOYSA-N	271.707	4.134	0	1	CIAF	
CCN(CC)CCCOc1ccc(-c2ccccc2)cc1	28470473	BRXFDDWSGOHSIL-UHFFFAOYSA-N	283.415	4.464	0	1	CIAF	
O[C@H](c1ccc(OCc2ccccc2Cl)cc1)C1CC1	28527785	XFVXDNVRSQSPMZ-KRWDZBQOSA-N	288.774	4.362	0	1	CIAF	
c1ccc(C[C@@]2(c3ccc4sccc4c3)CCNC2)cc1	40423909	VVROCSNBKQTQEO-IBGZPJMESA-N	293.435	4.375	0	1	CIAF	in-vivo
CC(=O)OCCCCCCCC/C=C\C(C)(F)F	59725120	XRYUEUXQCVPHNH-LUAWRHEFSA-N	262.340	4.492	0	1	CIAF	
CCN1C(=O)C[C@H](c2cccs2)Sc2ccccc21	95559904	HJIRLVSVEGOTEZ-CQSZACIVSA-N	289.425	4.338	0	1	CIAF	
C1=CC[C@H]2C(=C1)[C@@H]1c3ccccc3C[C@H]2N2CCCC[C@@H]12	96904331	HROSJQCOXHKMQP-FFGOWVMKSA-N	277.411	4.066	0	1	CIAF	
CCc1ccc(OC[C@H](CC)Oc2ccc(C)nc2)cc1	103282099	DJTPRAIXZKUMER-INIZCTEOSA-N	285.387	4.189	0	1	CIAF	
CCCn1ccc2c(NCc3ccccc3)cccc2c1=O	169329905	QWCZFPBQYXMDHH-UHFFFAOYSA-N	292.382	4.024	0	1	CIAF	
O=C(/C=C\C=C/C=C/c1cccs1)N1C=CCCC1	238785671	PQZFVGYQXOZIIR-BODFXEEDSA-N	271.385	4.010	0	1	CIAF	
C=Cc1ccc(-c2nc3cc(C(C)=O)ccc3[nH]2)cc1	586882268	YUKLTEVTAHCARV-UHFFFAOYSA-N	262.312	4.076	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(Cl)cnc3[nH]2)c1	587161385	NFNFNVPDABNMNA-RYUDHWBXSA-N	287.725	4.022	0	1	CIAF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccc(C(=O)O)cc3[nH]2)C1	587968382	BKSQIQCLPMBUDI-ZYHUDNBSSA-N	286.375	4.191	0	1	CIAF	
CCCCC=C1C[C@@H]1c1[nH]c2ccccc2c(=O)c1C	2356472732	GZTNAYHHLYSZJM-HNNXBMFYSA-N	267.372	4.440	0	1	CIAF	
Cc1ccc([C@H]2SCc3nc4ccccc4n32)cc1	13216577	FQIOKSYXWYQRQN-MRXNPFEDSA-N	266.369	4.138	0	1	CIAF	
CC1(C)C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O	13672599	BVPLXVHCJZPHPC-WWNBULGVSA-N	298.426	4.454	0	1	CIAF	
Cc1nc(NCCc2ccc(Cl)cc2)c2ccccc2n1	27635165	LOIYNUDJEVKFCM-UHFFFAOYSA-N	297.789	4.246	0	1	CIAF	
Cc1ccc(Oc2ccccc2Cl)c(CC(=O)O)c1	28768731	UDFXFOZFBMRMDT-UHFFFAOYSA-N	276.719	4.068	0	1	CIAF	
COc1cccc2c1CCC/C2=C\CCN1CCCCC1	29060295	OQZQEGAAANHHRE-CXUHLZMHSA-N	285.431	4.291	0	1	CIAF	
C[C@@]12CCCN1C[C@@H](c1ccccc1)c1ccccc12	29240232	HWBOVEXXHCCNJK-HKUYNNGSSA-N	263.384	4.143	0	1	CIAF	
Clc1ccccc1[C@@H]1C[C@@H]2Cc3ccccc3N1O2	53230389	VPALPIKIKYNETG-LRDDRELGSA-N	271.747	4.148	0	1	CIAF	
Cc1ccc(-c2ccc([C@@H](O)CCCCCO)cc2)cc1	64361644	IOGIPPORRIQUAN-IBGZPJMESA-N	284.399	4.248	0	1	CIAF	
CN(C)c1ccc(C(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)cc1	64549044	KLTAZZXZTVKTAO-IRXDYDNUSA-N	299.801	4.392	0	1	CIAF	
Oc1ccc(-c2ccc3c(O)cccc3c2)cc1F	73196544	OMRBOVLFVIELNK-UHFFFAOYSA-N	254.260	4.057	0	1	CIAF	
O=C(CC[C@@H]1CCCNC1)c1ccccc1-c1ccccc1	73199023	WHBDIGLBPWKFTF-INIZCTEOSA-N	293.410	4.316	0	1	CIAF	
Fc1ccc(C2=NO[C@H]3CCCC[C@H]23)cc1C(F)(F)F	95574949	DAJKCHRFTLWSQQ-CABZTGNLSA-N	287.256	4.138	0	1	CIAF	
Cc1ncsc1CCc1nc2ccc(Cl)c(C)c2[nH]1	587026330	BXSBFBUVTYVHTB-UHFFFAOYSA-N	291.807	4.075	0	1	CIAF	
CC(=O)O[C@@H]1CC=C(C)CC[C@@H]2[C@H](C=C1C)C2(C)C	2356432015	NHDCQMVLIJWKMN-OWCLPIDISA-N	262.393	4.267	0	1	CIAF	
Cc1ccccc1-c1c[nH]c([C@@H](O)c2c(C)cccc2C)n1	61908594	WZZKROXNCSTRCX-SFHVURJKSA-N	292.382	4.084	0	3	CIAF	
Cc1cccc(C)c1Nc1nc2ccccc2n2cncc12	13441488	IITXHDUVJMZOJD-UHFFFAOYSA-N	288.354	4.243	0	1	CIAF	
C(=C/c1ccc(OCCN2CCCC2)cc1)\c1ccccc1	13805387	GWLLQJWHGGJELD-CMDGGOBGSA-N	293.410	4.332	0	1	CIAF	
COc1ccc(/C=C/Cc2ccccc2/C=C/C(=O)O)cc1	36349271	UIMOCAMZLBHNCQ-CTLAPNPFSA-N	294.350	4.049	0	1	CIAF	in-vivo
Clc1cccc(C2=NO[C@H](c3ccccc3Cl)O2)c1	40951315	JPSHJEBBBIPZEN-CQSZACIVSA-N	294.137	4.401	0	1	CIAF	
CC(C)(C)CC[C@@]1(C(=O)c2cc3ccccc3[nH]2)CCNC1	62225327	GBLULAKVGYVWTB-LJQANCHMSA-N	298.430	4.157	0	1	CIAF	
OC1=C2Sc3cc(Cl)ccc3N=C2CCC1	100796380	XBECGCXRALKVMF-UHFFFAOYSA-N	251.738	4.472	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3ccccc3[nH]2)c1F	587152472	OEPSTUKQONDHFV-WDEREUQCSA-N	270.282	4.112	0	1	CIAF	
CCOc1ccccc1-c1cc2c3c(cccc3n1)CC2	587212484	AHMLOXSWDHWOKS-UHFFFAOYSA-N	275.351	4.399	0	1	CIAF	
CS[C@@H](C)C[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587533836	WKLWCODYMCBFBT-WCQYABFASA-N	290.428	4.041	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(-n3ccnc3)c2c1	587642423	LYCKQCDTOQTTSR-NSHDSACASA-N	253.349	4.176	0	1	CIAF	
C=C(c1ccc(OC)c(O)c1)c1cc(C)nc2ccccc12	1772637073	UOHMIDHLKVSHEV-UHFFFAOYSA-N	291.350	4.319	0	1	CIAF	
S=C1Cc2ccccc2-c2cc(Cl)ccc2N1	1857646128	KMMJVTJSLTZORT-UHFFFAOYSA-N	259.761	4.302	0	1	CIAF	
CC1=C[C@]2(C)Oc3ncc(-c4ccccc4)c(O)c3[C@H]2[C@@H]1C	2356859502	SVJQZEOWLMXQAB-FXHACXQTSA-N	293.366	4.285	0	1	CIAF	
CN(C)CCCSC(c1ccccc1)c1ccccc1	4179723	HDOHDKDHSNRTNN-UHFFFAOYSA-N	285.456	4.461	0	1	CIAF	
CC[C@@H]1CCCN(CCc2c(C(C)=O)[nH]c3ccccc23)C1	13433602	VUNIXNUFSKOHRO-OAHLLOKOSA-N	298.430	4.035	0	1	CIAF	
COc1cc2nccc(Oc3cccc(F)c3)c2cc1OC	13859454	LQOBRLFNSGKIFO-UHFFFAOYSA-N	299.301	4.183	0	1	CIAF	in-vivo
COc1cc(-c2ccc(O)cc2)cc(O)c1CC=C(C)C	14819137	HOJRPRKZNLBIEQ-UHFFFAOYSA-N	284.355	4.282	0	1	CIAF	biogenic,in-vitro
CC(C)c1ccc2c(c1)CC[C@H]1[C@@H](O)CCC[C@]21C	40632385	GMAZKBYHMATBET-OKZBNKHCSA-N	258.405	4.175	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2cccc3ccoc23)C1	149445737	SCNQXZMXILXZRI-QGZVFWFLSA-N	263.340	4.010	0	1	CIAF	
CN(c1cc2c(c3c1ccn3C)[C@H]1CC[C@H]2O1)C(C)(C)C	195483522	YGTRILJIJULMNL-HUUCEWRRSA-N	284.403	4.319	0	1	CIAF	
Cc1cc2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3F)nc2c(C)n1	587153241	XHOBRRQBUOKKJP-VXGBXAGGSA-N	299.324	4.124	0	1	CIAF	
COc1ccc(-c2cc3c4c(cccc4n2)CC3)c(OC)c1	587213053	FNIZMVONOZLUTG-UHFFFAOYSA-N	291.350	4.018	0	1	CIAF	
Cc1cc2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc2c(C)n1	587968438	SSYCQILTBUVIHK-UHFFFAOYSA-N	293.414	4.414	0	1	CIAF	
Cc1cc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)ccc1Cl	653707136	BXBNKMPGOBWZGN-QFYYESIMSA-N	278.779	4.347	0	1	CIAF	
Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)noc1C(C)C	1772598409	GGRSISKZBXLVOC-UHFFFAOYSA-N	296.729	4.151	0	1	CIAF	
CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)CC[C@H]1[C@@H]2C	2356347553	IXXKGILOHWFLII-KPHUOKFYSA-N	294.442	4.169	0	1	CIAF	
C[C@@H]1[C@@H](c2ccc(O)cc2)O[C@@H](c2ccc(O)cc2)[C@H]1C	13485955	PIBJADPEZQHMQS-GNTOHDJUSA-N	284.355	4.183	0	1	CIAF	
CCc1ccc(-c2cc(NC3CCCC3)ncn2)cc1	82160980	YIZDOPHVYVAYED-UHFFFAOYSA-N	267.376	4.061	0	1	CIAF	
CC1(C)N[C@@H]2C[C@]3(C=Nc4ccccc43)[C@]3(C)CC[C@H]1C[C@H]23	143542922	OHXDSOCCYBBGAP-AKBZOABZSA-N	294.442	4.217	0	1	CIAF	
Fc1c(Cl)cc(Nc2n[nH]c3cccnc23)cc1Cl	166942970	WGTVTOIDLDFGBS-UHFFFAOYSA-N	297.120	4.147	0	1	CIAF	
Oc1ccc(/C=C\C/C=C\c2ccc(O)cc2)cc1	222558530	YAICIVXHPPILRT-JVLMNHKTSA-N	252.313	4.215	0	1	CIAF	
C[C@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587525347	OFOWGTSYIFVCKT-DJJJIMSYSA-N	284.399	4.480	0	1	CIAF	
Cc1cccc(NC(=O)c2c(C)[nH]c3cccc(F)c23)c1C	587635970	VOEFXLMDFAYHSM-UHFFFAOYSA-N	296.345	4.485	0	1	CIAF	
CC[C@H]1CCC[C@]23CCN(C)[C@H](Cc4ccc(OC)cc42)[C@H]13	40460547	YVQUDXXGBTXQLA-WBCYEJBOSA-N	299.458	4.020	0	1	CIAF	
CC1(C)[C@@H]2CC[C@@H](Cc3cccc4ccc(=O)oc34)[C@H]1C2	58533145	MXLKAIPAYMXZKV-NUEKZKHPSA-N	282.383	4.408	0	1	CIAF	
Cc1[nH]c2c(Cl)cccc2c(=O)c1Cc1ccccc1	64549372	VQDALSGWMXDOJO-UHFFFAOYSA-N	283.758	4.081	0	1	CIAF	
C[C@@H](Nc1[nH]cnc2c3ccccc3nc1-2)c1ccccc1	100861538	ALVAPOXOHZKAAJ-GFCCVEGCSA-N	288.354	4.236	0	1	CIAF	
O=C1O/C(=C\c2ccc(Cl)cc2)C=C1Cc1ccccc1	103210816	QVDRXOBEYQDFSP-BOPFTXTBSA-N	296.753	4.407	0	1	CIAF	
CN1Cc2cc(O)ccc2[C@H](c2ccc3sccc3c2)C1	165283488	ZDZGDSLKDOSHHZ-KRWDZBQOSA-N	295.407	4.184	0	1	CIAF	
CC(=O)CC/C=C(\C)CC[C@@H]1[C@@H]2C[C@@H]2C[C@H](O)C1(C)C	238739509	LTKPTPJAITTZMS-ZHZQNACMSA-N	278.436	4.125	0	1	CIAF	
COc1c(F)cc(-c2nc3cccc(Cl)c3[nH]2)cc1F	587134156	AGFJDHBMQHOBRL-UHFFFAOYSA-N	294.688	4.170	0	1	CIAF	
Cc1ccc(/C=C/c2nc3ccnc(Cl)c3[nH]2)cc1F	587146197	CXFINHSZMJVVSC-SNAWJCMRSA-N	287.725	4.229	0	1	CIAF	
CC[C@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587522834	HPIOQCAKRLIOCB-GOSISDBHSA-N	270.372	4.089	0	1	CIAF	
CCCC/C=C/c1nc2cc(OC)c(Cl)cc2[nH]1	587965391	LJVXADLLXJMHND-VOTSOKGWSA-N	264.756	4.428	0	1	CIAF	
Nc1cc(-c2cccs2)c2oc(-c3ccco3)nc2c1	1857656721	UVPGKVICQAMXGQ-UHFFFAOYSA-N	282.324	4.399	0	1	CIAF	
CC(C)=CCCC(C)=CCOC(=O)Cc1ccccc1	2356485141	UXAIJXIHZDZMSK-UHFFFAOYSA-N	272.388	4.465	0	1	CIAF	
Cc1ccc(-c2nc(N3CCCC3)c3ccccc3n2)cc1	753816	NXYNHAVZRZBQPK-UHFFFAOYSA-N	289.382	4.205	0	1	CIAF	
Fc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1	2047872	ROKOFZNQCIIJMI-UHFFFAOYSA-N	293.345	4.161	0	1	CIAF	in-vivo
CCSC(=N)Nc1ccc(OCc2ccccc2)cc1	13762671	OEJATAQTYJAWAB-UHFFFAOYSA-N	286.400	4.365	0	1	CIAF	
CCC[C@H]1O[P@](=O)(Nc2ccccc2)OC[C@@H]1CC	16969724	PNEHIGUDLJOJPP-CFZJUORYSA-N	283.308	4.448	0	1	CIAF	
CC[C@H](C)[C@@H]1C=CCCCC(=O)N1Cc1ccc(C)cc1	18118466	CRLVLPNMCOKTOS-WMZOPIPTSA-N	285.431	4.478	0	1	CIAF	
FC(F)(F)c1nc(-c2cc(Cl)cc(Cl)c2)c[nH]1	25980615	JOEFCJNIMVZMKZ-UHFFFAOYSA-N	281.064	4.402	0	1	CIAF	
Cn1nc(-c2ccccc2)cc1-c1cccc(Cl)c1	29063686	MTRJLPKHZHXWCX-UHFFFAOYSA-N	268.747	4.408	0	1	CIAF	
Cc1cccc(C)c1-c1cccc(-c2nccn2C)c1	45366055	JSXKDHFQTRNVAA-UHFFFAOYSA-N	262.356	4.371	0	1	CIAF	
Oc1c(Cc2ccccc2Cl)ccc2cccnc12	45394299	OZUGWWQUBUEQOD-UHFFFAOYSA-N	269.731	4.185	0	1	CIAF	
Cc1ccc(-c2nnc(Nc3ccc(Cl)cc3)o2)cc1	66260051	VXBUNKDWGONZCB-UHFFFAOYSA-N	285.734	4.442	0	1	CIAF	
CC(C)=CN1Cc2cccc3[nH]c(=S)n(c23)[C@@H](C)[C@H]1C	101705722	SKLPNFSHFWPICS-NEPJUHHUSA-N	287.432	4.388	0	1	CIAF	
Cc1ccc2c(c1)-c1nc3cc(Cl)ccc3n1CCO2	299856440	BXUUDMKBZDZWFQ-UHFFFAOYSA-N	284.746	4.058	0	1	CIAF	
Cc1cc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2cc1Cl	587134233	CBFQJKXCKPVKEE-UHFFFAOYSA-N	293.704	4.052	0	1	CIAF	
Oc1c(Cl)cccc1-c1cc2c3c(cccc3n1)CC2	587209669	VTNXLTLNGMYLEH-UHFFFAOYSA-N	281.742	4.359	0	1	CIAF	
C1=C[C@@H]2C[C@H]1C[C@H]2c1nc2ccc3c(c2[nH]1)CCCC3	587968214	WEKYBSFCZOHVAX-NJZAAPMLSA-N	264.372	4.121	0	1	CIAF	
Cc1ccsc1CN[C@@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C	1857633445	PWYQTNIAALVBOS-YIYPIFLZSA-N	263.450	4.217	0	1	CIAF	
CC(=O)CCC=C(C)CC[C@@H]1[C@@H]2C[C@@H]2C[C@H](O)C1(C)C	2356550173	LTKPTPJAITTZMS-VQHPVUNQSA-N	278.436	4.125	0	1	CIAF	
CCC1=Nc2cc(C(=O)O)ccc2Sc2ccccc21	3913670	QRCZEZKMBUTHRX-UHFFFAOYSA-N	283.352	4.380	0	3	CIAF	
COC(=O)[C@]1(C)CC[C@H](C=Cc2ccccc2)C1(C)C	3846211	KIBWOROPKSAZGE-YJBOKZPZSA-N	272.388	4.315	0	1	CIAF	biogenic
Nc1ncc(-c2ccccc2)cc1-c1nc2ccccc2o1	53243208	LTKPJNHCMAKHSW-UHFFFAOYSA-N	287.322	4.139	0	1	CIAF	
Nc1ccc(C(=O)c2cc3c(ccc4ccccc43)[nH]2)cc1	95571312	FRIGMYLLVAJOTF-UHFFFAOYSA-N	286.334	4.134	0	1	CIAF	
CC(=O)O[C@H]1C2=C(C)CC[C@]23[C@H](C)CC[C@H]1C3(C)C	238748083	JQFQGVTYFRYCHV-MDRZDLKXSA-N	262.393	4.101	0	1	CIAF	
Oc1ccccc1-c1nc2c(Cl)cc(Cl)cc2[nH]1	261086451	CQHBRALNQMBRIJ-UHFFFAOYSA-N	279.126	4.242	0	1	CIAF	
CCC(C)(C)c1ccc(-c2nc3c(OC)cncc3[nH]2)cc1	586882281	ZIPMYVXEXZGJBX-UHFFFAOYSA-N	295.386	4.321	0	1	CIAF	
Cc1c(-c2nc3c(C)ccc(C)c3[nH]2)oc2c1[C@H](O)CCC2	586905446	PELHZHQFMJSIGS-GFCCVEGCSA-N	296.370	4.118	0	1	CIAF	
C[C@H](F)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586987126	TVBSPCLJDADHCL-VIFPVBQESA-N	293.297	4.182	0	1	CIAF	
c1ccc2[nH]c([C@H]3SCCc4sccc43)nc2c1	587036888	OZYIRCMHOZWPLS-ZDUSSCGKSA-N	272.398	4.003	0	1	CIAF	
Cc1ccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2c1	587091584	GKKZDJWPALEKEK-UHFFFAOYSA-N	295.264	4.021	0	1	CIAF	
Clc1ccc2c(c1)Cc1c(nc3cccc4c3c1CC4)C2	587209021	FPDKZLVNIHJNTA-UHFFFAOYSA-N	291.781	4.482	0	1	CIAF	
C1=C[C@H]2CC[C@H]1C[C@@H]2c1cc2c3c(cccc3n1)CC2	587214032	NMEPFDOINQNSOS-XEZPLFJOSA-N	261.368	4.403	0	1	CIAF	
CCC[C@H]1CCc2nc3cccc4c3c(c2C1)CC4	587214546	BQVAHPUZJUPXGR-LBPRGKRZSA-N	251.373	4.238	0	1	CIAF	
O=C1C[C@]2(CCC[C@H]3C[C@H]32)Oc2c1ccc1c2CCCC1	587528593	CJCULAQPIJRNIH-CRFBAAHOSA-N	282.383	4.089	0	1	CIAF	
CCCCc1cc2c(c(=O)o1)c1ccccc1n2CC	653725359	IFTNCERQZAFETI-UHFFFAOYSA-N	269.344	4.110	0	1	CIAF	
CCO[C@@H]1O[C@]2(OC)CCC3=CCC[C@H](C)[C@]3(C)[C@H]2[C@@H]1C	2356699359	PMHIXAUIZGLZBG-HPPULXENSA-N	294.435	4.131	0	1	CIAF	
CC/C=C\C/C=C\C[C@H](O)/C=C/C=C\CCCCC(=O)O	14494648	YUVVYHALXOFCQY-GXDQYQPESA-N	292.419	4.407	0	1	CIAF	
Cc1c(-c2ccc(O)cc2)oc2ccc(C[C@@H](C)O)cc12	14504071	NWDOIMZCKBRADD-LLVKDONJSA-N	282.339	4.037	0	1	CIAF	
CC1(C)[C@H]2C[C@@](C)(O)[C@@H](SCc3ccccc3)C[C@H]21	17220782	NEDQAGMACUPKPI-WBTNSWJXSA-N	276.445	4.105	0	1	CIAF	
Oc1ccc(-c2cncc(-c3ccc(O)cc3)c2Cl)cc1	26268782	ATUKEGAAASNMQJ-UHFFFAOYSA-N	297.741	4.480	0	1	CIAF	
CCn1c([C@@H](C)Oc2ccc3ccccc3c2)n[nH]c1=S	45285553	UIDKDPOOBGIADN-LLVKDONJSA-N	299.399	4.254	0	1	CIAF	
OCCCc1c(-c2ccccc2)oc2ccccc12	66123248	ABBMRHJLXMQDCB-UHFFFAOYSA-N	252.313	4.025	0	1	CIAF	
CC(C)C1CCC([C@H]2NCCc3ccc(O)cc32)CC1	83663734	BYFJZGXINPQDIC-LEHRNKBSSA-N	273.420	4.041	0	1	CIAF	
NC(=O)c1cc(-c2ccccc2)sc1Nc1ccccc1	116575612	IOQOXJYPPSTVRX-UHFFFAOYSA-N	294.379	4.258	0	1	CIAF	
COc1ccc(-c2cc3cccc(OC)c3o2)cc1OC	224519727	UDQHDMYUQQSEHU-UHFFFAOYSA-N	284.311	4.126	0	1	CIAF	
Cc1cnn(C(=O)OCc2ccc(-c3ccccc3)cc2)c1	299824218	BJFILUQEQFIPIC-UHFFFAOYSA-N	292.338	4.043	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H](C3CCCC3)C1)O2	587406387	GUIFDIFSZLHXPR-AUUYWEPGSA-N	299.414	4.272	0	1	CIAF	
Cc1ccc([C@H](C)[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587406812	VPUPXIVMXZQKTP-SCLBCKFNSA-N	295.382	4.023	0	1	CIAF	
CC(C)=CCC[C@H](C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587407116	XDJLTJNZTKUJFI-SUMWQHHRSA-N	287.403	4.294	0	1	CIAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@H]2C[C@H]3C=C[C@@H]2C3)N1	962949751	QQNRBNCBKQCNHT-KQHRVAEHSA-N	292.426	4.346	0	1	CIAF	
CCC(C=Cc1cccc(=O)o1)=CC=Cc1ccc(O)cc1	2356718093	LBDGYJHTIPQOAB-UHFFFAOYSA-N	294.350	4.408	0	1	CIAF	
CC(C)n1c(-c2ccc(Cl)cc2)nc(=O)c2ccccc21	1849251	PMQQDJFDYHQFOR-UHFFFAOYSA-N	298.773	4.298	0	1	CIAF	
c1ccc2c(c1)c1ccccc1n2Nc1ccncc1	1913641	DELLZVGDLQGORQ-UHFFFAOYSA-N	259.312	4.065	0	1	CIAF	
CCCCC[C@H]1C(=O)CC[C@H]1CCCCCC(=O)O	14619962	MTWJEFNRVOYKJI-ZIAGYGMSSA-N	268.397	4.197	0	1	CIAF	
C[C@@H]1C[C@@H]2c3cc(C(C)(C)C)cc4[nH]cc(c34)C[C@H]2N(C)C1	34800959	FLTZEKITQLGBQU-CDHAZOANSA-N	296.458	4.445	0	1	CIAF	
CCC[C@H](C)Nc1nccc2[nH]c3ccccc3c12	40429981	KGEYNLYMGMIPGL-NSHDSACASA-N	253.349	4.317	0	1	CIAF	
CCCN(CCc1c[nH]c2ccccc12)CCC(C)C	71340852	NQVYWBLGKSHLCI-UHFFFAOYSA-N	272.436	4.469	0	1	CIAF	
CC1(C)N(O)c2ccc(/C=C/c3ccccc3)cc2[N+]1=O	377795843	DCVCGRSTOUHFTM-CMDGGOBGSA-N	281.335	4.213	0	1	CIAF	
Cc1nccc2nc(-c3ccc(-c4nccs4)cc3)[nH]c12	587024130	WFKGADBSAVXPOU-UHFFFAOYSA-N	292.367	4.057	0	1	CIAF	
CCCC[C@@H](CC)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587404247	CUHSNZJWZVOZCO-WBMJQRKESA-N	275.392	4.127	0	1	CIAF	
Nc1nnc(-c2c3ccccc3cc3ccccc23)s1	8726944	QLDKDTAIRFXZQO-UHFFFAOYSA-N	277.352	4.094	0	1	CIAF	
O=C(Nc1ccc(F)cc1)Nc1ccc(O)c2ccccc12	70725555	QCSJOBKXWLJCDN-UHFFFAOYSA-N	296.301	4.329	0	1	CIAF	
O=C(O)CC1(Cc2ccccc2)C2CC3CC(C2)CC1C3	72318595	ACBLWEKLASKGDT-UHFFFAOYSA-N	284.399	4.146	0	1	CIAF	
CC1CCC(Nc2cc(-c3ccccc3)ncn2)CC1	82160715	SHMUMOCYQRDBBM-UHFFFAOYSA-N	267.376	4.134	0	1	CIAF	
CCC[C@H](CC(C)C)NC(=O)c1ccc(OCC)c(C)c1	114424491	MAYNFBRAXHUXND-MRXNPFEDSA-N	291.435	4.338	0	1	CIAF	
CC(C)Nc1nc(NC2CCCCC2)c2ccccc2n1	169337319	YEDQKSBUICXXLM-UHFFFAOYSA-N	284.407	4.195	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC[C@](C)(O)[C@@H]1COC(C)(C)O1	238785041	FKEAHKJGDUNXFE-SZPPPQKLSA-N	296.451	4.362	0	1	CIAF	
Fc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1	473137271	XQJBBEUFITUXNB-UHFFFAOYSA-N	297.329	4.074	0	1	CIAF	
Cc1cncc2[nH]c(-c3ccc(-c4nccs4)s3)nc12	587023548	LPMRSSFBPUTVFR-UHFFFAOYSA-N	298.396	4.118	0	1	CIAF	
CCc1ccc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c2c1	587115027	DXTFRQDTVUZVCE-UHFFFAOYSA-N	293.292	4.150	0	1	CIAF	
Cc1ccsc1-c1cc2c3c(cccc3n1)CC2	587216572	FXZHKLPZVZBIMF-UHFFFAOYSA-N	251.354	4.370	0	1	CIAF	
Nc1ccc2oc(-c3nc4ccc(Cl)cc4[nH]3)cc2c1	587251475	FSUNVUBCNLFJBN-UHFFFAOYSA-N	283.718	4.212	0	1	CIAF	
COc1ccc(C(=O)c2coc3ccc(Cl)cc23)cc1	587279218	YXJCGZLSYUIDGG-UHFFFAOYSA-N	286.714	4.326	0	1	CIAF	
COc1cccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12	587951518	NGOJLBLDLMHTLX-UHFFFAOYSA-N	294.354	4.170	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2c(C)nccc2[nH]1	587952722	WEAAHZDDPRPYFW-LNSITVRQSA-N	287.407	4.313	0	1	CIAF	
CCc1cc(Cl)cc2[nH]c(O)c(-c3ccccc3)c(=O)c12	8043	CPIXOFVSCRJYCW-UHFFFAOYSA-N	299.757	4.117	0	1	CIAF	
CCCCCCN1C[C@H]2C[C@@]2(c2ccc(C)cc2)C1	27555649	BZDWANPQVHNFJT-MSOLQXFVSA-N	257.421	4.149	0	1	CIAF	
CCCCn1c2ccccc2c2cc(C=O)nc(C)c21	49853509	JAWPSLBWWDSGPK-UHFFFAOYSA-N	266.344	4.111	0	1	CIAF	
Cc1ccc2c(ccc3nc([C@H]4CCCC(=O)CC4)[nH]c32)n1	586885650	NFLYRZVPLHEPTD-LBPRGKRZSA-N	293.370	4.036	0	1	CIAF	
CCCN1[C@H](c2occc2C)c2ccccc2C[C@H]1C	963238990	INVMIUCYTCGFIB-PBHICJAKSA-N	269.388	4.334	0	1	CIAF	
Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)[C@H](C)S2	61898189	NSBLPGMLVJKXKD-ZDUSSCGKSA-N	283.396	4.022	0	3	CIAF	
Cc1cc(C)nc(SCCSCc2ccccc2)n1	2501923	AZUZNGYJTHXPJR-UHFFFAOYSA-N	290.457	4.119	0	1	CIAF	
CCc1ccc(Sc2ccccc2CN(C)C)c(N)c1	13646005	MUWHGPWUJGZMPM-UHFFFAOYSA-N	286.444	4.044	0	1	CIAF	
COc1ccc2c(c1)CCC[C@H]2CCCN1CCCCC1	13678016	RNPUNAVMIJJHNY-INIZCTEOSA-N	287.447	4.381	0	1	CIAF	
COc1ccc2c(c1)O[C@@H]1c3cc4ccoc4cc3OC[C@@H]21	14612858	ULQNMSRMOWJVNK-KBXCAEBGSA-N	294.306	4.051	0	1	CIAF	
COc1ccc([C@H](c2ccc(Cl)cc2)n2ccnc2)cc1	27425392	FCDZKZLCSZAFRA-KRWDZBQOSA-N	298.773	4.183	0	1	CIAF	
CC(C)(C)c1ccc2nc(-c3ccccc3)n(O)c2c1	28957128	WZGXGEDMZGUFBZ-UHFFFAOYSA-N	266.344	4.238	0	1	CIAF	
O=C1Nc2ccccc2Nc2cc(-c3ccncc3)ccc21	63540014	WQEJLZRJDSKLCZ-UHFFFAOYSA-N	287.322	4.058	0	1	CIAF	
Cc1cccc(-c2ccccc2[C@@H]2CCN(C)C2)c1	96175930	URXWOQUVQXDSMJ-MRXNPFEDSA-N	251.373	4.081	0	1	CIAF	
c1ccc(N2N=N[C@@H]3[C@H]4C[C@H]([C@@H]32)[C@@H]2c3ccccc3[C@H]42)cc1	299814846	UKTVKFFIDCNWLV-UESMBRTFSA-N	287.366	4.142	0	1	CIAF	
Cc1cc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2cc1C	586898651	RJCPSHHNBQVIHV-UHFFFAOYSA-N	292.382	4.431	0	1	CIAF	
CC[C@@H]1OCCC[C@H]1c1nc2cc(Cl)cc(F)c2[nH]1	586909923	GBGNGGBDMSOMGW-SKDRFNHKSA-N	282.746	4.028	0	1	CIAF	
Cc1ccnc2[nH]c(C3(c4ccc(Cl)cc4)CCC3)nc12	587073408	FAILVSORTWMBQR-UHFFFAOYSA-N	297.789	4.390	0	1	CIAF	
COc1cc2nc(COc3cc(C)cc(C)c3)[nH]c2cc1C	587563866	BESUSVOOOVJRSR-UHFFFAOYSA-N	296.370	4.076	0	1	CIAF	
CCc1csc(CN[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c1	1857749828	HYTBMQRFJINYCG-XABYNWHXSA-N	277.477	4.471	0	1	CIAF	
CCCC[C@@H](CC)COc1cccc(-c2cnn(C)n2)c1	1857754884	SDLOIEPJFJPTNR-CQSZACIVSA-N	287.407	4.077	0	1	CIAF	
O=C(O)[C@@H](CCCCCCCCO)CCC1CCCC1	1911583438	YBSOLPRPQODDKD-INIZCTEOSA-N	284.440	4.381	0	1	CIAF	
CC(C)(C)N1C[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1	1624050	ZCTKIUWMGOTRNW-QZTJIDSGSA-N	293.410	4.341	0	3	CIAF	
CN1CCc2cc(Cl)c(O)cc2[C@H](C2CCCCC2)C1	13884985	LTQIAJAFDWMJTE-HNNXBMFYSA-N	293.838	4.197	0	1	CIAF	
COc1ccc(-c2cncc(-c3ccc(OC)cc3)c2)cc1	26256082	YHMDRBLWGRKKSX-UHFFFAOYSA-N	291.350	4.433	0	1	CIAF	
c1ccc([C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C2)cc1	28567433	LCMWATPIENTMFH-KXBFYZLASA-N	288.394	4.255	0	1	CIAF	
CC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@@H]1N2C	28762509	JTJFHBTZULUOQN-QXSJWSMHSA-N	263.812	4.316	0	1	CIAF	
Cn1nc(-c2ccccc2)cc1-c1c[nH]c2ccccc12	29063373	LGWKHUOCCYTDMA-UHFFFAOYSA-N	273.339	4.235	0	1	CIAF	
Cc1ccc(-c2ccccc2[C@H]2CCNC2)cc1C	96175939	OASUTIBNORNIMF-INIZCTEOSA-N	251.373	4.047	0	1	CIAF	
CN(Cc1ccccc1)CC12C[C@]3(C)CC1C[C@@]3(C)C2	101556196	PDOHYBUEIUJJAT-YBXZHIRMSA-N	269.432	4.335	0	1	CIAF	
Cc1cc2nc(C3=CCCC3)[nH]c2cc1Br	586883159	HYUCIUWTMWJUHB-UHFFFAOYSA-N	277.165	4.201	0	1	CIAF	
Oc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1Cl	587209202	JNQOWWLNJBCMMB-UHFFFAOYSA-N	281.742	4.359	0	1	CIAF	
COc1cc(C)ccc1-c1nc2ccc(SC)cc2[nH]1	587925303	LLMBACPCZJUWSI-UHFFFAOYSA-N	284.384	4.269	0	1	CIAF	
C/C(=C/c1nc2cccc(O)c2[nH]1)C1CCCCC1	587968052	NWFWQEFLKRWLOB-KHPPLWFESA-N	256.349	4.252	0	1	CIAF	
COc1ccc(CCc2ccc3ccccc3n2)cc1OC	13339668	OXJATSFPAYFXMW-UHFFFAOYSA-N	293.366	4.037	0	1	CIAF	
CC(C)[C@H]1NC(=O)c2[nH]c3ccccc3c2-c2ccccc21	45484816	ADNDZJVKVDIIBL-QGZVFWFLSA-N	290.366	4.275	0	1	CIAF	
C[C@]12CC=C(c3ccc(O)cc3Cl)C[C@H]1CC[C@@H]2O	66103840	RMDOPERQXOFQKD-RLCCDNCMSA-N	278.779	4.000	0	1	CIAF	
COc1ccc(-c2ccc3c(O)cccc3c2)cc1OC	73161608	IAIGVBSZDHGXIG-UHFFFAOYSA-N	280.323	4.230	0	1	CIAF	
CCCNc1ccc(/C=C/c2cc(O)cc(O)c2)cc1	95561483	QKJAKCPXWLEALK-ONEGZZNKSA-N	269.344	4.090	0	1	CIAF	
O=c1cc(-c2csc3ccccc23)oc2cc(O)ccc12	96914982	LOXGGQBHVVUZOY-UHFFFAOYSA-N	294.331	4.380	0	1	CIAF	
Cc1cc2[nH]c([C@H]3C[C@H]3c3cccc(F)c3F)nc2c(C)n1	587153240	XHOBRRQBUOKKJP-RYUDHWBXSA-N	299.324	4.124	0	1	CIAF	
Cc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c(C)c1	587407291	ZMNOOJFVSITIOL-LJQANCHMSA-N	295.382	4.075	0	1	CIAF	
CCC[C@@H](c1nc2cc3c(cc2[nH]1)OCCCO3)C(C)C	587955622	JXZDPESPSNKYPS-GFCCVEGCSA-N	288.391	4.264	0	1	CIAF	
Cc1ccc([C@H](OCCCNC(C)C)c2ccccc2)cc1	7078313	WUZKFKKSMIPTFK-HXUWFJFHSA-N	297.442	4.489	0	3	CIAF	
CC(C)[C@H](c1ccc(Cl)cc1)[C@H]1CCCCN1	35090394	SSUIQPFKMQJHGV-HUUCEWRRSA-N	251.801	4.222	0	1	CIAF	in-vitro
O=C(O)Cc1ccc2ccc(-c3ccccc3)cc2c1	39212936	YOSGSDBJXBMRJW-UHFFFAOYSA-N	262.308	4.134	0	1	CIAF	
C[C@@H](C(=O)O)c1ccc2c(c1)CCc1ccccc1S2	60021515	WYUBRHODQMJKDP-LLVKDONJSA-N	284.380	4.125	0	1	CIAF	
CCC[C@H]1[C@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C	169324104	RRYKNJJWPDGZLY-LTIDMASMSA-N	261.384	4.192	0	1	CIAF	
C[C@@]12C=CC[C@@H]1[C@@H]1CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]1CC2	255261717	QVHPTAJAHUONLV-YCOHNSLCSA-N	272.432	4.476	0	1	CIAF	
CCc1ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1	587035845	UQKDLTITVYVGGB-OAHLLOKOSA-N	298.411	4.043	0	1	CIAF	
c1ccc(-c2ccccc2Cc2nc3cnccc3[nH]2)cc1	587960200	YJQHFIQXYCBCSK-UHFFFAOYSA-N	285.350	4.216	0	1	CIAF	
c1ccc(-c2cnc3cnc(-c4ccsc4)cn23)cc1	653671243	WNMCNDGJZFSMKQ-UHFFFAOYSA-N	277.352	4.125	0	1	CIAF	
COc1c(-c2cccc(C)c2)c(C)nn1-c1ccccc1	653702277	LNMAJJFRWYEWGQ-UHFFFAOYSA-N	278.355	4.165	0	1	CIAF	
C1=C[C@H]2C[C@@H]1C[C@]21NCCc2cccc(-c3ccccc3)c21	962671187	SSUNOJLFMWERSV-YWMUFLPLSA-N	287.406	4.291	0	1	CIAF	
Oc1cc(NCc2ccc(Cl)cc2)cc2cccnc12	36380970	AUTLUTVTPSMSNA-UHFFFAOYSA-N	284.746	4.206	0	3	CIAF	
CC(=O)c1cc(Cc2ccccc2)c(O)c2ccccc12	27194603	QSOBILIYPNQGIV-UHFFFAOYSA-N	276.335	4.339	0	1	CIAF	
Oc1ccc(O)c([C@@]2(c3ccccc3)C[C@H]3CC[C@@H]2C3)c1	29040779	RBURFIVZIQBDSJ-ZBQZNYHESA-N	280.367	4.204	0	1	CIAF	
CCOC(=O)/C=C/c1ccc2c(c1)Nc1ccccc1O2	36222754	PRAVMZNIUPQLGB-CSKARUKUSA-N	281.311	4.112	0	1	CIAF	
COc1ccc(/C=C/C(=O)n2ccc3cc(C)ccc32)cc1	72118133	GVSOAPWLAVQHEQ-UXBLZVDNSA-N	291.350	4.312	0	1	CIAF	
COc1ccc(-c2cc(-c3ccc(F)cc3)no2)cc1	103198187	OFBFFUGHTRBKLM-UHFFFAOYSA-N	269.275	4.156	0	1	CIAF	
CC1CCC(NC(=O)c2cc3cccc(Cl)c3[nH]2)CC1	103285457	LVPQDFMRAJPWDM-UHFFFAOYSA-N	290.794	4.130	0	1	CIAF	
O=C(O)Cc1cc2ccccc2cc1-c1ccccc1	169315489	CAUNPYUXPYGZJQ-UHFFFAOYSA-N	262.308	4.134	0	1	CIAF	
O=c1c(-c2cccc3ccccc23)cc2ccccc2n1O	299820925	IYLGLIKENXNDHJ-UHFFFAOYSA-N	287.318	4.059	0	1	CIAF	
Cc1ccc2nc(-c3sc(C4CC4)nc3C)[nH]c2c1	587011726	JREMCJTTWINNOH-UHFFFAOYSA-N	269.373	4.181	0	1	CIAF	
CC[C@H](C)C[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587444597	WCMCYNOUFSLNRW-FVMIAERFSA-N	288.387	4.028	0	1	CIAF	
Oc1cccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12	587969228	ZSZDEWRIYYPCSN-UHFFFAOYSA-N	280.371	4.108	0	1	CIAF	
CC(C)(C)[N@]1[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1	1857624000	YPGGUVZHSVAUCQ-ZWOKBUDYSA-N	279.383	4.093	0	1	CIAF	
CO[C@](C)(C=Cc1cc(O)ccc1O)CCC=C(C)C	2356401859	QUPBFABSSBYELF-KRWDZBQOSA-N	276.376	4.263	0	1	CIAF	
COc1cc(CCC(=O)O)cc(-c2ccc(Cl)cc2)c1	2032664	AYVTVYUNJPRWEQ-UHFFFAOYSA-N	290.746	4.033	0	1	CIAF	
C[C@@H]1Cc2ccc(O)cc2[C@@H](c2ccc(O)cc2)[C@@H]1C	13484483	SFHVHQMPRGEUDC-SEDUGSJDSA-N	268.356	4.058	0	1	CIAF	
CC(C)=CCC/C(C)=C\Cc1cc(C(=O)O)ccc1O	13517648	HKIMBCGCVPYUTJ-QPEQYQDCSA-N	274.360	4.326	0	1	CIAF	
CC(C)(C)C/C(=C\c1ccc(Cl)cc1)n1cncn1	29058038	QFTQARBWJVJXFP-RIYZIHGNSA-N	275.783	4.366	0	1	CIAF	
Oc1ccc(-c2csc(-c3ccc(O)cc3)c2)cc1	40863688	UMMUEAREJCXREZ-UHFFFAOYSA-N	268.337	4.493	0	1	CIAF	
CCCN(Cc1coc(-c2ccccc2C)n1)CC1CC1	72186264	GRQWFSKWQPQYEP-UHFFFAOYSA-N	284.403	4.272	0	1	CIAF	
COc1ccc([C@H]2COc3c(C)c(C)cc(C)c3N2)cc1	95571803	RIERFMOCYSQLLY-MRXNPFEDSA-N	283.371	4.166	0	1	CIAF	
CCc1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1	96906450	YFFNTRZKXVNLHN-UHFFFAOYSA-N	277.323	4.193	0	1	CIAF	
CC1(C)C[C@@H](c2ccccc2)c2ccc(O)cc2O1	141843172	STFVJAGVPMVNJE-HNNXBMFYSA-N	254.329	4.085	0	1	CIAF	
CCS[C@H](C)C[C@@H]1Cc2onc(CC)c2[C@@H](N=O)C1	169688024	NYPHPZFFBFQXCV-SCVCMEIPSA-N	282.409	4.139	0	1	CIAF	
CC1(C)[C@H]2C[C@@H](SCc3ccccc3)[C@@](C)(O)C[C@H]21	299815993	NEDQAGMACUPKPI-HWMZRRJGSA-N	276.445	4.105	0	1	CIAF	
COc1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586885925	XSXPJVUEJUNRPP-MMNXLFCMSA-N	282.387	4.039	0	1	CIAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3cccc(C)c3[nH]2)cc1	586886655	FZQJBKRYFLIFOD-SUMWQHHRSA-N	280.371	4.017	0	1	CIAF	
Cc1cccc2nc(CCc3cc4ccccc4o3)[nH]c12	586908501	RJICXLBBUPRXCQ-UHFFFAOYSA-N	276.339	4.403	0	1	CIAF	
Cc1cncc2nc(-c3ncsc3-c3ccccc3)[nH]c12	587027768	JQSKZWZMJGGSIC-UHFFFAOYSA-N	292.367	4.057	0	1	CIAF	
Cc1ccc(F)c(-c2cc3c4c(cccc4n2)CC3)c1	587210185	INNWFBDVILCJKR-UHFFFAOYSA-N	263.315	4.448	0	1	CIAF	
C(=C/N1CCCCCC1)\c1cc2c3c(cccc3n1)CC2	587212264	MQZLGTRMVPTMSY-JLHYYAGUSA-N	278.399	4.180	0	1	CIAF	
Cc1c(-c2ccc(F)cc2O)nc2cccc3c2c1CC3	587214125	WOSHWCNYXLVHKO-UHFFFAOYSA-N	279.314	4.154	0	1	CIAF	
Fc1cccc2[nH]c(-c3ccccc3)c(-n3ccnc3)c12	587634951	CCPKZKKIGQHQBR-UHFFFAOYSA-N	277.302	4.160	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CCCc1[nH]ccc12	963232103	CKFTYYIMJWNLGR-QRWLVFNGSA-N	294.442	4.251	0	1	CIAF	
C=C1C(c2ccccc2F)=CC(=O)N1c1ccc(Cl)cc1	1857601356	HQOVJYCPOAHICZ-UHFFFAOYSA-N	299.732	4.423	0	1	CIAF	
CCC=CC[C@@H]1C(=O)CC[C@@H]1CCCCCC(=O)OC	2356538584	JVVKRRUQASADLV-GJZGRUSLSA-N	280.408	4.062	0	1	CIAF	
C=CC=CCC=CCC=CCCC=CC[C@H](O)[C@H](C)N	2356548749	DBUTWWBBBQFAJO-ROUUACIJSA-N	275.436	4.056	0	1	CIAF	
Cc1cccc(C)c1-c1nc2ccccc2n2cncc12	17805	ZPRRIUIBOLATFJ-UHFFFAOYSA-N	273.339	4.166	0	1	CIAF	
COc1cccc2sc(-c3ccc(N)c(Cl)c3)nc12	27082278	MWDFNCAJPPJIQP-UHFFFAOYSA-N	290.775	4.208	0	1	CIAF	
c1ccc(CCN2CC[C@@H]3c4ccccc4CC[C@@H]3C2)cc1	42920950	DXALZRXMUCRVSF-CTNGQTDRSA-N	291.438	4.281	0	1	CIAF	
CC1(C)[C@H]2CC[C@@H](Cc3cccc4ccc(=O)oc34)[C@H]1C2	101603712	MXLKAIPAYMXZKV-CWRNSKLLSA-N	282.383	4.408	0	1	CIAF	
C[C@@H](SCc1ccccc1)c1nc2ccc(O)cc2[nH]1	586963132	KSVINUVKDAQCMS-LLVKDONJSA-N	284.384	4.263	0	1	CIAF	
Cc1cc(F)c2[nH]c(/C=C\c3ccsc3)nc2c1	587025089	GDNLRZPVBNKMRN-IHWYPQMZSA-N	258.321	4.242	0	1	CIAF	
Cc1ccnc2nc(-c3cc4c(s3)CC[C@H](C)C4)[nH]c12	587034589	VDMWAWGFLSIISU-VIFPVBQESA-N	283.400	4.120	0	1	CIAF	
Cc1c(F)cc(-c2nc3ccc(F)c(C)c3[nH]2)cc1F	587133042	OLKXHWKYGZEIGT-UHFFFAOYSA-N	276.261	4.264	0	1	CIAF	
CC[C@H](C)[C@H]1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1	587408584	QCGNQYJXDIBPQJ-LXIYXOSZSA-N	287.403	4.127	0	1	CIAF	
CC[C@H](C)[C@@H]1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1	587408585	QCGNQYJXDIBPQJ-VEVIJQCQSA-N	287.403	4.127	0	1	CIAF	
O=C1CC2(CC3(CCC3)C2)Oc2c1ccc1c2CCCC1	587527370	UNRFGSLINKTYMK-UHFFFAOYSA-N	282.383	4.234	0	1	CIAF	
c1ccc2oc(-c3ccc(CN4CCCC4)cc3)nc2c1	1857607900	ZDCKUPSZFJVRES-UHFFFAOYSA-N	278.355	4.091	0	1	CIAF	
CC[C@H]1OC(=O)CCCCC=CCC=CCC=CC[C@@H]1O	2356489108	JTSYZNWZAZGCRT-DLBZAZTESA-N	292.419	4.082	0	1	CIAF	
CC(C)CCC[C@@H](C)CCc1cc(O)ccc1O	40829609	BQIIWUDZCOLYDK-CYBMUJFWSA-N	250.382	4.493	0	1	CIAF	
O=C(Oc1cncc(Cl)c1)c1ccc2ccccc2c1	40874892	FHALIINEZSXPHW-UHFFFAOYSA-N	283.714	4.107	0	1	CIAF	
COc1ccc(-c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1	49088967	RGQXLJGAMROVPZ-UHFFFAOYSA-N	284.746	4.406	0	1	CIAF	
CN(C)CCC[C@@H](c1ccccn1)c1ccccc1Cl	169349858	VHZCQDQABCMPTO-OAHLLOKOSA-N	288.822	4.209	0	1	CIAF	
CCCC[C@@H]1CCC[C@]12CC(=O)c1cc(C)cc(N)c1O2	587405836	NNIWSSOGTZZUND-ACJLOTCBSA-N	287.403	4.272	0	1	CIAF	
c1ccc(NCc2ccc(CNc3ccccc3)nc2)cc1	1857610756	OTNJKIHOEHCWHP-UHFFFAOYSA-N	289.382	4.306	0	1	CIAF	
CC(=O)O[C@@H]1[C@H]2C(C)=CC[C@@]1(C)[C@]1(C)CCC[C@]21C	2356613427	KYMFKJUXEFKAOD-WRQOLXDDSA-N	262.393	4.101	0	1	CIAF	
S=C1Nc2ccccc2S[C@@H]1c1ccccc1	6575605	OIBQUGLWNLRKKW-CYBMUJFWSA-N	257.383	4.273	0	1	CIAF	
C[C@H](O)C/C=C/C=C/CCC/C=C/c1cccnc1	38600025	YCYQVMYJYZMCJE-RJFWQOCHSA-N	257.377	4.148	0	1	CIAF	
CCN(CC)[C@@H]1C(c2ccccc2)=C[C@H]2CC[C@H]1C2	100952746	YQUOFXAOGTXBME-ZVZYQTTQSA-N	255.405	4.210	0	1	CIAF	
CC1(C)[C@H]2C[C@H]1CC[C@H]2Cc1cccc2ccc(=O)oc12	101252683	MXLKAIPAYMXZKV-IMJJTQAJSA-N	282.383	4.408	0	1	CIAF	
O=N/C=C1/C=CC=CN1Cc1csc2ccccc12	212905405	CHQBVORNYCPTRQ-LCYFTJDESA-N	268.341	4.395	0	1	CIAF	
c1cnc2ccc3[nH]c(-c4cc5c(s4)CCC5)nc3c2c1	587036913	PJBORRYKSZRHPU-UHFFFAOYSA-N	291.379	4.328	0	1	CIAF	
c1ccc2[nH]c(-c3cc4c5c(cccc5n3)CC4)cc2c1	587211625	ICLUDZDSIOHTKR-UHFFFAOYSA-N	270.335	4.482	0	1	CIAF	
Cc1cc(Cl)cc2c(C(C)C)c(-c3ncnn3C)[nH]c12	587627195	PEAMWOFJPKEOJB-UHFFFAOYSA-N	288.782	4.049	0	1	CIAF	
Cc1ccc(C)c(Cc2nc3c(C)cnc(Cl)c3[nH]2)c1	587958508	GLTFJTRLNYFZBV-UHFFFAOYSA-N	285.778	4.127	0	1	CIAF	
CCCC/C=C/c1nc2c(F)cnc(Br)c2[nH]1	587964725	BOQHQZJHCHARPJ-AATRIKPKSA-N	298.159	4.063	0	1	CIAF	
CCC[C@@H](O)c1cc(C)ccc1/C=C/CCCC(=O)O	1857636104	HZRMPIOOEQIYQS-CDVVCGDMSA-N	276.376	4.097	0	1	CIAF	
C[C@H]1CC[C@H]2C[C@@H](Cc3[nH]c4ccccc4c(=N)c32)C1	1857766701	GBUJNMMIZQUJQG-AVGNSLFASA-N	266.388	4.113	0	1	CIAF	
O=C(CN1C=C[C](Cc2ccccc2)C=C1)c1ccccc1	2356835816	IYCSMZZJQDVQDZ-UHFFFAOYSA-N	288.370	4.029	0	1	CIAF	
CC(C)(C)CNc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1	14968290	UBJBAPMJTKUACQ-UHFFFAOYSA-N	298.308	4.005	0	1	CIAF	
COC(=O)c1ccc(Nc2ccc(O)c3ccccc23)cc1	60326569	RAZITDPIAMGQPI-UHFFFAOYSA-N	293.322	4.076	0	1	CIAF	
Clc1ccc([C@]23CCCC[C@H]2CNC3)cc1Cl	72106067	UIBIRCANCAKLIN-SMDDNHRTSA-N	270.203	4.025	0	1	CIAF	
c1ccc(CNc2ncnc3sc4ccccc4c23)cc1	95577338	MVTGULNYOYQBGR-UHFFFAOYSA-N	291.379	4.457	0	1	CIAF	
Cc1cc(-c2ccccc2)ccc1C(=O)Nc1ccccn1	299832508	HVILRSRBVLSREN-UHFFFAOYSA-N	288.350	4.309	0	1	CIAF	
CN1/C(=C\C=C2C=CC(=N)C=C2)Sc2ccccc21	377839492	ULSYQLKDLJZJMG-IJBISKFUSA-N	266.369	4.142	0	1	CIAF	
O=C1CCC[C@H](c2nc3ccc4c(c3[nH]2)CCCC4)CC1	586883639	CTKUDKWVDLQOSL-ZDUSSCGKSA-N	282.387	4.059	0	1	CIAF	
Cc1ccnc2[nH]c(-c3ncsc3-c3ccccc3)nc12	587027680	FSFRGNDIMIAWOR-UHFFFAOYSA-N	292.367	4.057	0	1	CIAF	
Fc1ccc(/C=C/c2nc3ccnc(Cl)c3[nH]2)c(F)c1	587147928	DDOLISAWORCHHT-DUXPYHPUSA-N	291.688	4.060	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H](C)c1ccccc1)O2	587404381	XEQJPJOWYKTOAA-BFUOFWGJSA-N	295.382	4.105	0	1	CIAF	
COc1nccc2nc(/C=C(/C)CCC=C(C)C)[nH]c12	587966088	AJRFPIQZJGVLBU-BENRWUELSA-N	271.364	4.116	0	1	CIAF	
C[C@@H](F)c1nn2cc(-c3cc4ccccc4o3)nc2s1	653761910	PPGDTLZUJUUUMW-MRVPVSSYSA-N	287.319	4.235	0	1	CIAF	
Nc1ccc(-c2nc3cc(F)c(F)cc3n3cccc23)cc1	653882272	HRXNUKWKUZJZJG-UHFFFAOYSA-N	295.292	4.015	0	1	CIAF	
CC=CC=CC=CC=Cc1ccccc1C=CC(=O)O	2356797602	ODPDWQHBVRLWMV-UHFFFAOYSA-N	266.340	4.486	0	1	CIAF	
c1ccc(Cc2ccc(SCCN3CCCC3)cc2)cc1	13805401	LQDRKUOXDLKKMZ-UHFFFAOYSA-N	297.467	4.465	0	1	CIAF	
Cc1ccnc(Nc2ncc(-c3ccccc3)s2)c1	14945012	YHTNYIOVCIPYGQ-UHFFFAOYSA-N	267.357	4.257	0	1	CIAF	
Cc1cc(C)c2ncnc(N(C)c3ccccc3)c2c1	27429664	LDGFERKUXMZLFL-UHFFFAOYSA-N	263.344	4.015	0	1	CIAF	
CC(C)N1CSC[C@@H]1COc1cccc2ccccc12	33752726	YQLRAZPWJDKDPF-HNNXBMFYSA-N	287.428	4.002	0	1	CIAF	
CCC1=C[C@@H]2Cc3nc4oc(C)c(C)c4c(N)c3[C@H](C1)C2	45303292	UGAUTTFBNQGETK-QWHCGFSZSA-N	282.387	4.413	0	1	CIAF	
CCCCNC(=O)c1coc(-c2ccc3ccccc3c2)n1	82086350	GDDYEUPELGAJIR-UHFFFAOYSA-N	294.354	4.025	0	1	CIAF	
COc1ccc(COC23CC4CC(CC(C4)C2)C3)cc1	95582907	RVLGEBOHKOYWRT-UHFFFAOYSA-N	272.388	4.181	0	1	CIAF	
CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2cccs2)C1	103167377	LYJQMOUHFBVMFR-UHFFFAOYSA-N	297.423	4.299	0	1	CIAF	
Oc1ccc(-c2n[nH]cc2-c2nc3ccccc3s2)cc1	114399351	UEVVDRITIXAXPK-UHFFFAOYSA-N	293.351	4.059	0	1	CIAF	
Cc1cc(C)c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)[nH]1	587526516	PYBXSMQRIFSPIB-KRWDZBQOSA-N	295.382	4.217	0	1	CIAF	
Cc1cc(C)cc(OCc2nc3cccc(Cl)c3[nH]2)c1	587563825	AZMIDEZGGCJKNA-UHFFFAOYSA-N	286.762	4.412	0	1	CIAF	
CCN(CC)CCc1c(C)[nH]c2ccc(F)c(Cl)c12	587630792	PNGPYFRLQFLLFA-UHFFFAOYSA-N	282.790	4.153	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2c(C)nccc2[nH]1	587952721	WEAAHZDDPRPYFW-KYOSRNDESA-N	287.407	4.313	0	1	CIAF	
CC(C)=CCC[C@@]1(C)NCCc2cc(C)c(F)cc21	962372090	GYRQTZDYGVIXPG-QGZVFWFLSA-N	261.384	4.241	0	1	CIAF	
CC(C)=C1C(=O)Nc2ccc(OCc3cccc(C)c3)cc21	1857603794	HXYWSTYMKQPITG-UHFFFAOYSA-N	293.366	4.320	0	1	CIAF	
c1ccc([C@H](CCn2cncn2)C2CCCCC2)cc1	1857632892	XHKDOUHMAQDIOL-KRWDZBQOSA-N	269.392	4.032	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2c(ccc3cc[nH]c23)C1	5842808	YPMUDXXNPCPBIN-MRXNPFEDSA-N	270.420	4.147	0	1	CIAF	
COc1cc2c(cc1O)[C@H](C)[C@H](c1ccc(Cl)cc1)O2	6482008	ZPISPGQVKRSJNK-XXFAHNHDSA-N	290.746	4.291	0	1	CIAF	
CCc1cccc2c(-c3ccccc3)c3c(nc12)OCC3	7991699	QWZQPTUXDTYIRV-UHFFFAOYSA-N	275.351	4.399	0	1	CIAF	
COc1ccc2[nH]c(C(=O)c3cc(C)ccc3C)cc2c1	13470978	WDLJFBBSBGFWPX-UHFFFAOYSA-N	279.339	4.024	0	1	CIAF	
Cc1ccc(-c2cc([C@@H]3C[C@H]4CC[C@@H]3N4)cnc2Cl)cc1	28528447	GEQUKLIRKGTQOY-VYDXJSESSA-N	298.817	4.318	0	1	CIAF	
Cc1ccc(-c2cc(NCCCO)c3ccccc3n2)cc1	64504171	JYJWIWQLQZXZJZ-UHFFFAOYSA-N	292.382	4.005	0	1	CIAF	
Oc1ccc2ccc(-c3cccnc3)c(Cl)c2c1	96282824	APSAUQSMWXXDST-UHFFFAOYSA-N	255.704	4.261	0	1	CIAF	
O=NCc1ccc2noc(-c3ccc(Cl)cc3)c2c1	169693852	OSHWIEWUBRKAOH-UHFFFAOYSA-N	272.691	4.415	0	1	CIAF	
C(=C/c1nccc(-c2c[nH]c3cnccc23)n1)\c1ccccc1	299865210	SSUYSUSCBUXMBR-VOTSOKGWSA-N	298.349	4.190	0	1	CIAF	
COc1ccc2c(c1)CCCN2c1nccc2ccccc12	473104921	QBJFZZHVWPPXJM-UHFFFAOYSA-N	290.366	4.328	0	1	CIAF	
CCc1ccc2nc(-c3ccoc3C3CC3)[nH]c2c1	586901999	RRXWULMPMOPBEO-UHFFFAOYSA-N	252.317	4.263	0	1	CIAF	
CC[C@H]1OCCC[C@H]1c1nc2cc(Cl)cc(F)c2[nH]1	586909918	GBGNGGBDMSOMGW-BXKDBHETSA-N	282.746	4.028	0	1	CIAF	
c1ccc2[nH]c(CSCc3ccsc3)nc2c1	587026627	WCZZDFXNGAQFAO-UHFFFAOYSA-N	260.387	4.058	0	1	CIAF	
Fc1cccc([C@H]2Cc3nc4cccc5c4c(c32)CC5)c1	587213941	TXGMDRLHSWWFGW-OAHLLOKOSA-N	275.326	4.161	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cnccc2[nH]1	587952451	QWMBKMCDXFOGSG-HUBLWGQQSA-N	273.380	4.004	0	1	CIAF	
C/C(=C/c1nc2ccc(CO)cc2[nH]1)C1CCCCC1	587968164	PMQJANQXQAFZJP-XFXZXTDPSA-N	270.376	4.039	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2ccc([C@@H](N)N=O)cc2[nH]1	587968207	QAKHTYUMFOBSDX-GKUQOKNUSA-N	298.390	4.436	0	1	CIAF	
O=C1O[C@H](c2ccc(F)cc2)CN1c1cccc(Cl)c1	1772648011	WCEVDLJTVKJBSG-AWEZNQCLSA-N	291.709	4.177	0	1	CIAF	
F[C@H](CCN1CCc2ccccc2CC1)Cc1ccccc1	1857612097	CXVLJOUFQITMLT-HXUWFJFHSA-N	297.417	4.058	0	1	CIAF	
CN(C)[C@@H]1CCc2c(cccc2-c2cc(F)cc(F)c2)C1	1911580513	NIQMEPSJVPEQFY-MRXNPFEDSA-N	287.353	4.051	0	1	CIAF	
CC(=N)[C@H](C#N)c1csc(Nc2cc(C)cc(C)c2)n1	13314376	YLRMCYGXXRNOHA-ZDUSSCGKSA-N	284.388	4.150	0	1	CIAF	
CN1CCCC[C@H]1CC1(c2ccco2)SCCCS1	13554191	KZEIWDOAZKNESB-ZDUSSCGKSA-N	297.489	4.177	0	1	CIAF	
COc1ccc2c(c1)CCC[C@@H]2CCCN1CCCCC1	13678014	RNPUNAVMIJJHNY-MRXNPFEDSA-N	287.447	4.381	0	1	CIAF	
CCc1ccc(N2CCC[C@@H](c3cccc(O)c3)C2)cc1	29409330	YGJRBOZFNLVISM-QGZVFWFLSA-N	281.399	4.339	0	1	CIAF	
Cn1c2c(c3ccc(O)cc31)CCCc1ccccc1-2	34801461	LGQASALZGMUVJX-UHFFFAOYSA-N	263.340	4.040	0	1	CIAF	
COC(=O)C1=C(c2ccc3ccccc3c2)[C@@H]2CC[C@@H]1C2	101418784	XDXOHQKHKUUZHQ-HZPDHXFCSA-N	278.351	4.196	0	1	CIAF	
CC(C)Oc1ccc2nc(-c3occ4c3CCC4)[nH]c2c1	586905489	QSDMGSDCWMSFBI-UHFFFAOYSA-N	282.343	4.099	0	1	CIAF	
CC[C@@H]1OCCC[C@H]1c1nc2ccc(Cl)c(C)c2[nH]1	586909990	GQKZFURXONTBHW-MFKMUULPSA-N	278.783	4.197	0	1	CIAF	
Fc1cc(-c2cc3c4c(cccc4n2)CC3)cc(F)c1F	587210165	HWAMHYRVWQNLCY-UHFFFAOYSA-N	285.268	4.418	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2c(C)nccc2[nH]1	587966697	DXTDUTONWLNBQP-ZRDIBKRKSA-N	255.365	4.416	0	1	CIAF	
CCO[C@@H]1O[C@]2(OC)CCC3=CCC[C@H](C)[C@]3(C)[C@@H]2[C@@H]1C	2356699361	PMHIXAUIZGLZBG-VHHJQRMMSA-N	294.435	4.131	0	1	CIAF	
Cc1ccccc1-c1cncnc1NCc1ccccc1	4239247	OFZNZDGRLHCOSN-UHFFFAOYSA-N	275.355	4.064	0	1	CIAF	
COc1ccccc1-c1csc(Nc2cccc(C)n2)n1	13141298	LOUVSORZVXWDNJ-UHFFFAOYSA-N	297.383	4.266	0	1	CIAF	
C[C@@H]1[C@H]2CCN(Cc3ccccc3)[C@@H]1Cc1ccccc12	13801912	MOUPZSHFYULSRO-XFQXTVEOSA-N	277.411	4.237	0	1	CIAF	
CCCN1C[C@H](CSC)C[C@@H]2c3ccccc3CC[C@H]21	27644238	OYBUPXPLIFBQOU-ZTFGCOKTSA-N	289.488	4.180	0	1	CIAF	
CCN(CC)C[C@@H]1C[C@@H]1c1ccc2ccccc2c1	28960471	JNUMOXFTJCHEQP-ZWKOTPCHSA-N	253.389	4.285	0	1	CIAF	
O=C1NCc2c1c(-c1ccccc1)cc1[nH]c3ccccc3c21	34344881	CDJLKKNQEXKYSP-UHFFFAOYSA-N	298.345	4.232	0	1	CIAF	
Cc1cccc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c12	587152496	ORRFMZPJGURHHP-NEPJUHHUSA-N	284.309	4.421	0	1	CIAF	
Fc1ccc2[nH]cc(Cc3nc4cccc(Cl)c4[nH]3)c2c1	587173994	BHGTYZGVHAJFOU-UHFFFAOYSA-N	299.736	4.428	0	1	CIAF	
C[C@H]1c2ccccc2Cc2c1nc1cccc3c1c2CC3	587215248	KDWVMMLGFWPPSG-LBPRGKRZSA-N	271.363	4.389	0	1	CIAF	
CCOC(=O)CCCC(=O)c1coc2ccc(Cl)cc12	587276438	PAXFAZOHEFPRBJ-UHFFFAOYSA-N	294.734	4.002	0	1	CIAF	
CCCCCCOc1ccccc1N(CC)C(C)=O	1772655200	MCIKULFIQZBCHG-UHFFFAOYSA-N	263.381	4.019	0	1	CIAF	
Nc1ccc2ncc(-c3ccc4ccccc4c3)nc2c1	1857603984	DKRIOXWIVAJRDW-UHFFFAOYSA-N	271.323	4.032	0	1	CIAF	
CC=Cc1ccc(O[C@@H](C)C(=O)c2ccc(O)cc2)cc1	2356653776	KHCGTBDEZIKXLU-ZDUSSCGKSA-N	282.339	4.076	0	1	CIAF	
CCCCc1ccc(-c2nc3cccc(C)n3n2)cc1	26492507	JKLSTYQEMHHQJR-UHFFFAOYSA-N	265.360	4.047	0	1	CIAF	
Oc1cccc2c1CC[C@@H](Nc1ccc(Cl)cc1)C2	28865574	ZIMVREMQGTZSDW-CQSZACIVSA-N	273.763	4.015	0	1	CIAF	
COc1ccc(/C=C/c2cc(OC)c3ccoc3c2)cc1O	40862740	WKTSRPYICDVYET-ONEGZZNKSA-N	296.322	4.326	0	1	CIAF	
Clc1cccc2[nH]cc(/C=C/c3cccnc3)c12	72106839	PLMYYDRJACUMKJ-VOTSOKGWSA-N	254.720	4.387	0	1	CIAF	
CCC[C@@H]1[C@H]2[C@H](F)C[C@H](C[C@H]1c1ccc(F)cc1)N2C	253670545	IADBQJBYXQKMJN-VIQHNZTISA-N	279.374	4.140	0	1	CIAF	
Cc1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2c1	586897784	JLDVCVDXJOFIPK-UHFFFAOYSA-N	278.355	4.123	0	1	CIAF	
C[C@H]1c2ccccc2-c2nc3cccc4c3c(c21)CC4	587215531	PYBBJBZBVQVQJP-NSHDSACASA-N	257.336	4.466	0	1	CIAF	
CC(C)C1CC2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587528153	YMEPIHJOSKORCA-UHFFFAOYSA-N	284.399	4.335	0	1	CIAF	
Cc1ccc(SC(=O)c2coc3ccccc3c2=O)cc1	1857590689	WHSHESQLCKEEPX-UHFFFAOYSA-N	296.347	4.034	0	1	CIAF	
COc1cc(/C=C/c2ccc(OC)cc2F)cc(OC)c1	13471765	DBEAGEQUAIXDEA-SNAWJCMRSA-N	288.318	4.022	0	1	CIAF	
Cc1ccccc1NC(=N)Nc1c(C)cccc1C	26485565	BEZUZVQSJMUBRG-UHFFFAOYSA-N	253.349	4.071	0	1	CIAF	
c1ccc(CCCCc2nc3ccccc3[nH]2)cc1	27994303	FJYCZGSNCTXPJX-UHFFFAOYSA-N	250.345	4.128	0	1	CIAF	
CC(C)=CCN1CCC[C@@H](/C=C\c2ccccc2)C1	29326256	YRIVOKPRESAZEC-LENZSSGSSA-N	255.405	4.378	0	1	CIAF	
Cc1cccc(-c2nc(/C=C/c3ccc(F)cc3)no2)c1	72136075	DLCXJOWLZSAYFQ-JXMROGBWSA-N	280.302	4.355	0	1	CIAF	
c1ccc(CCc2nc3ncc(-c4ccco4)cc3[nH]2)cc1	140248498	ZZFHGBAWBUYRGR-UHFFFAOYSA-N	289.338	4.003	0	1	CIAF	
Cc1ccc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2n1	587085799	INJMFQIFPHZPKT-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
Cc1ccc2c3c(c4c(nc13)C=CC4)-c1ccccc1C2=O	587100002	CRNXRVMTSJGFJI-UHFFFAOYSA-N	283.330	4.324	0	1	CIAF	
Fc1cccc(-c2cc3c4c(cccc4n2)CC3)c1F	587210173	IBGFCOPPCGGKIK-UHFFFAOYSA-N	267.278	4.279	0	1	CIAF	
C=CC(=O)Nc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1	587245132	YCTVRSOMJPEDFG-UHFFFAOYSA-N	297.745	4.008	0	1	CIAF	
Fc1cc(C(F)(F)F)c2[nH]c(C=C3CCC3)nc2c1	587964575	CZNRBCAACGUALE-UHFFFAOYSA-N	270.229	4.288	0	1	CIAF	
c1ccc(CN2c3cnccc3Sc3cccnc32)cc1	1857749939	PFJGRBBEIDMCKW-UHFFFAOYSA-N	291.379	4.280	0	1	CIAF	
CC(C)=CCc1cccc2c(CC=C(C)CO)c[nH]c12	2356430789	QPUMQAOJZCJHTO-UHFFFAOYSA-N	269.388	4.158	0	1	CIAF	
CC(C)(C)c1cc(N2CCCC2=O)cc(C(C)(C)C)c1O	5286	OWJSEESROFTAQV-UHFFFAOYSA-N	289.419	4.114	0	1	CIAF	investigational
Cc1ccc(NC(=O)Nc2ccc3cnccc3c2)cc1	13489009	UZULLQXZQITGOJ-UHFFFAOYSA-N	277.327	4.187	0	1	CIAF	
COc1ccc(/C=C\c2ccc(C)c(C)c2)cc1O	13607879	KNHUQBCJJSUZLR-SREVYHEPSA-N	254.329	4.188	0	1	CIAF	
CCn1c(-c2cccc(O)c2)c(C)c2cc(O)ccc21	29229243	OBRLNQLRPYSPPV-UHFFFAOYSA-N	267.328	4.048	0	1	CIAF	
Cn1c2c(c3ccc(O)cc31)CSc1ccccc1-2	34801474	YMGBIUHIDHFAHZ-UHFFFAOYSA-N	267.353	4.157	0	1	CIAF	
CC(C)C[C@H](C)C[C@@H](C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C	38340138	CFHHQGFWTMEJQN-NJVJYBDUSA-N	254.414	4.283	0	1	CIAF	
Cc1c(-c2ccccc2)c(=O)c2cc(Cl)ccc2n1C	64540160	KBBSZLWCDLOECN-UHFFFAOYSA-N	283.758	4.167	0	1	CIAF	
Clc1c2ncccc2cc2nc(-c3ccccc3)[nH]c12	73224767	WWSXMYBUOWEHCN-UHFFFAOYSA-N	279.730	4.432	0	1	CIAF	
COc1ccc2nc(/C=C/c3ccccc3)ccc2c1	95585747	GGNDOAUDXSABFB-VQHVLOKHSA-N	261.324	4.414	0	1	CIAF	
Fc1cccc(F)c1C1=N[C@H](c2cccc(Cl)c2)CO1	103291703	DZYDDNFYURNGQB-ZDUSSCGKSA-N	293.700	4.136	0	1	CIAF	
CCOC(=O)c1cc2ccccc2n1Cc1ccc(F)cc1	206254295	QJCULTADSJZHMC-UHFFFAOYSA-N	297.329	4.005	0	1	CIAF	
Cc1nc(C)c(Cc2nc3cc(Cl)c(F)cc3[nH]2)s1	587011475	HOTSONUAKSUTGE-UHFFFAOYSA-N	295.770	4.020	0	1	CIAF	
Fc1ccc2c(-c3nc4cncc(Cl)c4[nH]3)coc2c1	587174998	OIPSLWVNHVMJON-UHFFFAOYSA-N	287.681	4.164	0	1	CIAF	
Fc1ccc2c(c1)-c1nc3cccc4c3c(c1CCO2)CC4	587214007	UWLKYPXEPJWMBY-UHFFFAOYSA-N	291.325	4.074	0	1	CIAF	
O=C(c1ccc(Cl)cn1)c1coc2ccc(Cl)cc12	587279153	XJLGETVVAIQYPP-UHFFFAOYSA-N	292.121	4.366	0	1	CIAF	
CC(=O)c1cc2c(c(C(=O)CC(C)C)c1)OC(C)(C)C=C2	13430092	DUPPHCJMEGRLRP-UHFFFAOYSA-N	286.371	4.302	0	1	CIAF	
Cc1ccc([C@@H](O)[C@H]2c3ncc(C)cc3CCC2(C)C)cc1	29248007	DBCYTRHIVZXPDG-IEBWSBKVSA-N	295.426	4.488	0	1	CIAF	
COc1ccc(CCCCc2ccc(OC)cc2)cc1	39081841	YYHKGSBCQXPZOP-UHFFFAOYSA-N	270.372	4.269	0	1	CIAF	
CC(C)n1c([C@@H](C)Cc2ccccn2)nc2ccccc21	53298023	BHNXYLGSKMQGJE-AWEZNQCLSA-N	279.387	4.358	0	1	CIAF	
CC(C)CCOc1cc2c3ccccc3nc-2c[nH]1	100640615	ZLAPTIDQRXJQQL-UHFFFAOYSA-N	254.333	4.093	0	1	CIAF	in-vivo
CC(C)N(C)[C@@H]1C(c2ccccc2)=C[C@H]2CC[C@H]1C2	101328199	UNPPYPLDKQOCMW-ZVZYQTTQSA-N	255.405	4.209	0	1	CIAF	
CCCCCCOc1ccc(C2=NCCN2)c2ccccc12	169322359	FXUPWTXXEWDLKW-UHFFFAOYSA-N	296.414	4.149	0	1	CIAF	
Cn1ncc2cc(-c3ccccc3C(F)(F)F)ccc21	169325669	TXKNNFBWMGCAIH-UHFFFAOYSA-N	276.261	4.259	0	1	CIAF	
Fc1ccc2c(c1)[C@@H]1[C@@H]3CCCCN3[C@H]2[C@H]2CCC[C@H]21	169329433	NIHCLZDTSYUNDM-QXBKKUCYSA-N	271.379	4.248	0	1	CIAF	
Cc1cc(Cl)cc2nc(C3(c4ccc(O)cc4)CC3)[nH]c12	586896061	IJMRVIQTNDANFQ-UHFFFAOYSA-N	298.773	4.310	0	1	CIAF	
Cc1cc2nc(CCc3scnc3C)[nH]c2cc1Cl	587027031	MLWUQUAAJWWZMK-UHFFFAOYSA-N	291.807	4.075	0	1	CIAF	
CCn1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C)cn1	587632331	UOCMLMJTIZAMNQ-UHFFFAOYSA-N	277.730	4.152	0	1	CIAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1CC(C)C	587863321	YENANKIXRQADII-UHFFFAOYSA-N	298.308	4.234	0	1	CIAF	
O=C(O)CCCCCC=CCCCCCCCCO	2356760768	MKIFOPBVDBXRTO-UHFFFAOYSA-N	270.413	4.301	0	1	CIAF	
Cc1nc(-c2ccccn2)c(-c2ccccc2C)s1	16727	NZCZPHBWDQIMRY-UHFFFAOYSA-N	266.369	4.489	0	1	CIAF	
COc1ccc(OC)c(/C=C2\C=Cc3ccccc32)c1	1730579	TVJZQTJEZNQALZ-SDNWHVSQSA-N	264.324	4.271	0	1	CIAF	
c1ccc(-c2nc3c([nH]2)-c2ccccc2CCC3)cc1	13440053	CQFULGKBGZXNNU-UHFFFAOYSA-N	260.340	4.232	0	1	CIAF	
Cc1ccc2oc([C@H](CC(=O)O)c3ccccc3)cc2c1	42920620	SVTGFXMVNOFWRH-OAHLLOKOSA-N	280.323	4.348	0	1	CIAF	
CCCCCCNc1ncc(-c2ccc(F)cc2)[nH]1	72111472	HNBLLEIHMPPYGX-UHFFFAOYSA-N	261.344	4.208	0	1	CIAF	
O=C(O)c1cc2c(o1)c1ccccc1n2Cc1ccccc1	96917758	MKGGIVGCOOZFCE-UHFFFAOYSA-N	291.306	4.134	0	1	CIAF	
C=CCn1c2cc(Cl)ccc2c(=O)c2cccc(OC)c21	141769849	CTYTVEAQMSTCFQ-UHFFFAOYSA-N	299.757	4.003	0	1	CIAF	
C[C@@]12CCc3occc3[C@@H]1CC[C@]13C[C@H](O)[C@@H](CC[C@H]12)C3	253690337	DOZWNCVBURURSR-DGARUKMUSA-N	286.415	4.277	0	1	CIAF	
Cc1cc(Cl)cc2nc([C@H]3CCCC(=O)CC3)[nH]c12	586884502	NVWYQRXLPPRLPK-JTQLQIEISA-N	276.767	4.142	0	1	CIAF	
Clc1ccnc2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc12	586885454	UYICNPOHRYTQDR-ZGNZKYAMSA-N	287.794	4.079	0	1	CIAF	
C[C@H](CCCC(C)(C)O)c1cnc2cccc3c2c1CC3	587215518	PQCIDIBIHACPOP-CYBMUJFWSA-N	283.415	4.378	0	1	CIAF	
CC(C)Cc1[nH]c2cc(F)ccc2c1C(=O)C(F)(F)F	587633392	CDIFQDJZKSMBLF-UHFFFAOYSA-N	287.256	4.251	0	1	CIAF	
CCOc1cc(-c2nc3cc(OC)c(C)cc3[nH]2)ccc1C	587777588	BJDPFRQQURLIKO-UHFFFAOYSA-N	296.370	4.254	0	1	CIAF	
O=C1Nc2ccccc2C1=Cc1ccc2cccccc1-2	1857622201	JASLPUAXLBHAQT-UHFFFAOYSA-N	271.319	4.284	0	1	CIAF	
CN(Cc1ccco1)c1ncncc1-c1ccccc1Cl	4267127	MSDMFDCUCAYBKZ-UHFFFAOYSA-N	299.761	4.026	0	1	CIAF	
Cc1ccc(Nc2nnc(SCc3ccccc3)[nH]2)cc1	14964100	MSCIKZGQDUGLMX-UHFFFAOYSA-N	296.399	4.149	0	1	CIAF	
CSc1c(C)nc2c(CCc3ccccc3)cccn12	26171058	WBMBIPWFTAGUSB-UHFFFAOYSA-N	282.412	4.150	0	1	CIAF	
Clc1cccc2c1CN1CN2Cc2c(Cl)cccc21	36432369	ZDSUDTZIMYTKNM-UHFFFAOYSA-N	291.181	4.291	0	1	CIAF	
c1ccc2c(C3=NO[C@H]4CCCC[C@@H]34)cccc2c1	95572574	HBWASEHQPCVFMD-CVEARBPZSA-N	251.329	4.133	0	1	CIAF	
Oc1sc(Nc2ccccc2)nc2c3ccccc3nc1-2	100830365	WXEHSNPNEFNBDV-UHFFFAOYSA-N	293.351	4.245	0	1	CIAF	
CC1=Nc2ccccc2C[C@H](c2ccc(F)cc2)N1C	101275097	QPCDTCXPDOKAKJ-QGZVFWFLSA-N	268.335	4.105	0	1	CIAF	
Fc1ccc(Oc2nccc3ccccc23)c(F)c1	169329376	SPMLDYAYUULMCM-UHFFFAOYSA-N	257.239	4.305	0	1	CIAF	
CCCc1cc(-c2nc(-c3ccncc3)cs2)ccn1	299827529	KTCWFROOQIISGY-UHFFFAOYSA-N	281.384	4.220	0	1	CIAF	
CCC(=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587206959	PQNHWAMMWQTANZ-UHFFFAOYSA-N	287.318	4.039	0	1	CIAF	
CC(=O)c1c(C(F)F)[nH]c2c(C)cc(Cl)cc12	587623985	CRGOTBWLWBFLLE-UHFFFAOYSA-N	257.667	4.270	0	1	CIAF	
COc1cccc([C@@H](C)Cc2nc3ccc(C)cc3[nH]2)c1	587930035	FSAYLNBAZDOXMZ-ZDUSSCGKSA-N	280.371	4.226	0	1	CIAF	
CC[C@@H](C)c1nc2cc(C(F)(F)C(F)(F)F)ncc2[nH]1	587955607	JSUIMCAQASYNSB-ZCFIWIBFSA-N	293.239	4.126	0	1	CIAF	
Cc1cc(O)cc2c1[C@@H]1C[C@@H](C)CC[C@]1(C(C)C)O2	2356523635	ZDUXJUFDANMHKO-PZSREKOKSA-N	260.377	4.391	0	1	CIAF	
Cc1ccccc1-c1csc([C@@](C)(O)c2ccccc2)n1	61902765	YOUYJTKCNPQQGX-SFHVURJKSA-N	295.407	4.374	0	3	CIAF	
O=S1c2ccccc2SCSc2ccccc21	1653390	BQQKEJNBCHGZJY-UHFFFAOYSA-N	278.423	4.009	0	1	CIAF	
CC(=O)O[C@@]12CCC[C@@](C)(CC[C@H]3[C@@H]1CC3(C)C)C2	1850335	SJDDHMSVZMBJPH-NXNVCVFFSA-N	264.409	4.325	0	1	CIAF	endogenous,in-man
CCC[C@H]1O[P@@](=O)(Nc2ccccc2)OC[C@@H]1CC	4429426	PNEHIGUDLJOJPP-BBEJJTJUSA-N	283.308	4.448	0	1	CIAF	
CCCOc1ccc([C@@H](CC(=O)O)c2ccccc2)cc1	14978806	GDWLOAMHXRAEMO-KRWDZBQOSA-N	284.355	4.082	0	1	CIAF	
CCCCC[C@@H](O)/C=C/C=C/CCCCCCC(=O)O	26577663	INVCGLRLLKLTGP-MSLVKCGPSA-N	282.424	4.465	0	1	CIAF	
CCCCN1CCC[C@@H]1C12CC3CC(CC(C3)C1)C2	26995396	OMWZNCMIRREADP-AWDGRILASA-N	261.453	4.467	0	1	CIAF	
CCCn1c(-c2ccc(O)cc2)cc2cc(O)ccc21	29229168	MPBRCUIUZQYWCJ-UHFFFAOYSA-N	267.328	4.130	0	1	CIAF	
Cc1ccc2c(c1)[C@H](Nc1nc3ccccc3[nH]1)CCC2	40393931	UEARXLWOYGSDGS-OAHLLOKOSA-N	277.371	4.361	0	1	CIAF	
COc1cc(/C=C/Sc2ccccc2)cc(OC)c1	40829193	JVVAQKWQJPJCRG-CMDGGOBGSA-N	272.369	4.467	0	1	CIAF	
Cc1ccc2nc(N3CCCCCC3)cc(C)c2c1	70463114	PVEJGPAVMRBOAP-UHFFFAOYSA-N	254.377	4.232	0	1	CIAF	
Cn1c(-c2cncc3ccccc23)nc2ccc(F)c(F)c21	204751858	INCMATLUFSMWKH-UHFFFAOYSA-N	295.292	4.067	0	1	CIAF	
Cc1cc2nc(-c3c(C)oc4c3C(=O)CCC4)[nH]c2cc1F	586902442	AVICCDDDNUTENW-UHFFFAOYSA-N	298.317	4.098	0	1	CIAF	
Nc1ccc(Cl)cc1-c1cc2c3c(cccc3n1)CC2	587209676	VWZDJOLSBZOCSF-UHFFFAOYSA-N	280.758	4.236	0	1	CIAF	
Cc1c(-c2cc(F)c(O)c(F)c2)nc2cccc3c2c1CC3	587210135	GJQTZLJCCLFKQC-UHFFFAOYSA-N	297.304	4.293	0	1	CIAF	
CC(C)(C)OCC(=O)c1coc2ccc(Cl)cc12	587276736	SQZMEPFSIHKIFA-UHFFFAOYSA-N	266.724	4.084	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1[C@H](C)NC(=O)OC(C)(C)C	587634812	FLMLYSVDTRTHOF-JTQLQIEISA-N	292.354	4.201	0	1	CIAF	
CCCC/C=C/c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1	587965901	QEEBQTJSSCAUCT-VOTSOKGWSA-N	292.766	4.206	0	1	CIAF	
C[C@H]1CCCc2c(-c3cccc4ccccc34)nc(=N)[nH]c21	1857583268	RKCNBFBFPHJRCB-LBPRGKRZSA-N	289.382	4.149	0	1	CIAF	
F[C@H](CCc1ccccc1)CN1CCc2ccccc2CC1	1857589677	AOPTXADXJLQAEC-HXUWFJFHSA-N	297.417	4.058	0	1	CIAF	
O=C1c2ccccc2C[C@]12Cc1ccc3ccccc3c1C2=O	3598215	FVXKPFUNFTXVFP-NRFANRHFSA-N	298.341	4.004	0	1	CIAF	
CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2	6041665	UKCBMHDZLYYTMI-WDEREUQCSA-N	284.790	4.466	0	1	CIAF	in-vivo
CC1(C)C=Cc2c(CCc3ccccc3)cc(O)cc2O1	14448287	JHOIFKXYEQWDKG-UHFFFAOYSA-N	280.367	4.362	0	1	CIAF	
O=C1c2ccc(O)cc2CC[C@@H]1Cc1ccc(Cl)cc1	34031462	JCOYTQVRPVQAJG-CYBMUJFWSA-N	286.758	4.033	0	1	CIAF	
Cc1cc(OC23CC4CC(CC(C4)C2)C3)cc(C)c1N	39239921	ARKHPTIEDCDAAD-UHFFFAOYSA-N	271.404	4.233	0	1	CIAF	
Clc1cccc([C@@H]2ON=C(c3ccccc3Cl)O2)c1	40421706	HIOWDZZIBUXEHQ-AWEZNQCLSA-N	294.137	4.401	0	1	CIAF	
C[C@]1(c2ccccc2)CC(CCc2cccc(O)c2)=NO1	49071035	ABLNPWQGVUWBGR-GOSISDBHSA-N	281.355	4.017	0	1	CIAF	
C[C@]12CC=C(c3ccc(O)cc3Cl)C[C@@H]1CC[C@@H]2O	141225500	RMDOPERQXOFQKD-UVBJJODRSA-N	278.779	4.000	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC[C@@H](C)N1CCC[C@@H](O)C1	169301243	SSSDYALKOWZXIN-RRBNNULLSA-N	279.468	4.305	0	1	CIAF	
CC(C)(C)c1ccc2nc(-c3ccoc3C3CC3)[nH]c2n1	586900863	FWLQOPLHUQGBOB-UHFFFAOYSA-N	281.359	4.393	0	1	CIAF	
CCc1c(C)nc2ccc(O)c3c2c1-c1ccccc1C3=O	586992466	WUZNUIGBUSZJOX-UHFFFAOYSA-N	289.334	4.023	0	1	CIAF	
Cc1nccc2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc12	587109338	HTEYNCDDBPFHNX-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
Fc1nc(Cl)ccc1-c1nc2ccc(Cl)cc2[nH]1	587177702	UWKXZTFIOCLBTJ-UHFFFAOYSA-N	282.105	4.071	0	1	CIAF	
CCCc1c(-c2ccccn2)[nH]c2cccc(F)c12	587636747	HHCGPRHZLPWANR-UHFFFAOYSA-N	254.308	4.322	0	1	CIAF	
CN(C/C=C/c1cccc(F)c1)Cc1cccc2cc[nH]c12	1772632110	OBXMBBUJDPNURD-GQCTYLIASA-N	294.373	4.452	0	1	CIAF	
CCCC[C@@H](CC)COc1ccccc1-c1cnn[nH]1	1857761640	OREUBNUWZDBPBB-CYBMUJFWSA-N	273.380	4.067	0	1	CIAF	
CC1CCN(C[C@@H](C)COc2ccc(Cl)cc2)CC1	13519889	BFHSZXRJQFTQDS-CQSZACIVSA-N	281.827	4.087	0	1	CIAF	
C[C@H](Cc1ccccc1)N(C)CCCc1ccccc1	28230154	JHOGBNVITNKZLY-QGZVFWFLSA-N	267.416	4.182	0	1	CIAF	
Cc1ccc(-c2cc([C@H]3C[C@H]4CC[C@@H]3N4)cnc2Cl)cc1	28528448	GEQUKLIRKGTQOY-INMHGKMJSA-N	298.817	4.318	0	1	CIAF	
c1ccc(C(CCn2ccnc2)c2ccccc2)cc1	29488226	QMOGLEYHFHJWLZ-UHFFFAOYSA-N	262.356	4.105	0	1	CIAF	
CC(C)CCCCCCOC(=O)c1ccccc1N	33986150	QVRHULGJFPSMPU-UHFFFAOYSA-N	263.381	4.032	0	1	CIAF	
c1ccc(Cc2ccc(OCCc3ccncc3)cc2)cc1	45300440	PHONRHOSBJCBIH-UHFFFAOYSA-N	289.378	4.294	0	1	CIAF	in-vivo
CC(C)(C)[C@H](N)/C=C/c1ccc(Cl)cc1Cl	72114796	IEJVKGOCPPYGHN-HOSRBBHYSA-N	258.192	4.380	0	1	CIAF	
COc1cc2[nH]c(-c3ccc(Cl)cc3)nc2cc1C	587068875	FCPGCBIOBQSTSQ-UHFFFAOYSA-N	272.735	4.200	0	1	CIAF	
CC(C)c1[nH]c2cccc(F)c2c1C(=O)C(F)(F)F	587633438	DQEKRDDNWNUMLM-UHFFFAOYSA-N	273.229	4.175	0	1	CIAF	
Cc1nccc2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc12	587965550	BRSVRZHZKWBBRT-UHFFFAOYSA-N	279.387	4.106	0	1	CIAF	
COc1ccccc1[C@@H]1OCc2ccccc2S1	2356480382	ADYLMXUKIVCYCX-OAHLLOKOSA-N	258.342	4.016	0	1	CIAF	
C=C(c1ccccc1OCCc1ccccc1)n1ccnc1	28764910	KTVZIXJLAPLDTE-UHFFFAOYSA-N	290.366	4.024	0	1	CIAF	
CCc1ccc(Oc2ccccc2CC(=O)O)c(Cl)c1	28766154	RQSNOKCYUHXVEK-UHFFFAOYSA-N	290.746	4.322	0	1	CIAF	
C[C@H](Nc1ncc(-c2ccccc2)n1C)c1ccccc1	29327933	NUZKNNSXCUXINE-AWEZNQCLSA-N	277.371	4.260	0	1	CIAF	
c1csc(-c2ccc(Cc3ccncc3)cc2)c1	58575193	ORQOALYZYXEWJV-UHFFFAOYSA-N	251.354	4.401	0	1	CIAF	in-vivo
Clc1ccc(C2=NO[C@H](CCc3ccccc3)C2)cc1	95584215	AQQRVFBEZJLZEI-MRXNPFEDSA-N	285.774	4.466	0	1	CIAF	
COc1ccc2c(c1)CC[C@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@H]12	105121215	BCWWDWHFBMPLFQ-NTDBWNAOSA-N	284.399	4.120	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC[C@H](C)N1CCC[C@@H](O)C1	169301244	SSSDYALKOWZXIN-HMBXQEKBSA-N	279.468	4.305	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1	586887741	HMYLBICLKZMWKN-QTTZVWFDSA-N	270.163	4.168	0	1	CIAF	
Cc1cc2nc(/C=C/c3ccsc3)[nH]c2cc1C	587026681	WUKLPONTISPBCU-ONEGZZNKSA-N	254.358	4.412	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@H]1CC3CCC1CC3)O2	587406539	SJNBHCNHECKRQV-WVIZQFPTSA-N	299.414	4.127	0	1	CIAF	
Clc1ccc2nc(-c3ccco3)c3c(c2c1)OCCC3	653798370	BFMQSUPGWMPWDQ-UHFFFAOYSA-N	285.730	4.473	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2C12Cc1ccccc1C2	963230513	PVCXVQICUPUDSP-MRXNPFEDSA-N	291.438	4.337	0	1	CIAF	
CC(=O)Oc1[nH]c2ccccc2c1-c1ccc(C)cc1	1857759341	PEWUZJBZSZNFRJ-UHFFFAOYSA-N	265.312	4.069	0	1	CIAF	
CC(=O)[C@H](C)C[C@H](C)C=CCCC=C(C)CCC(=O)O	2356751747	LLXODWJRLDBRID-HUUCEWRRSA-N	280.408	4.385	0	1	CIAF	
Cc1ccn2c(CSCc3ccccc3)cnc2c1	26728833	ABPZNINJTKAUDT-UHFFFAOYSA-N	268.385	4.076	0	1	CIAF	
Clc1ccccc1N1CC2(CCNCC2)c2ccccc21	28108720	KHKDQLJQYIJGPX-UHFFFAOYSA-N	298.817	4.113	0	1	CIAF	
O=c1cc(Nc2ccccc2)cc(-c2ccccc2)o1	71329594	BIFPQRIJQZUUTR-UHFFFAOYSA-N	263.296	4.050	0	1	CIAF	
OC1=C2C(=Nc3ccccc3N[C@H]2c2ccncc2)CCC1	100640535	BJMBXINYGMLQCJ-SFHVURJKSA-N	291.354	4.317	0	1	CIAF	
COc1ccc2nc(CSCc3ccsc3)[nH]c2c1	587025981	QCVQYASFXDMRSM-UHFFFAOYSA-N	290.413	4.066	0	1	CIAF	
Cc1ccc2nc(-c3csc4ccc(O)cc34)[nH]c2c1	587033547	XAUXXOWDXYSYTR-UHFFFAOYSA-N	280.352	4.459	0	1	CIAF	
Cc1cc2[nH]c(/C=C\c3ccc(F)cc3F)nc2c(C)n1	587150137	KMEICEXSZQXAMT-XQRVVYSFSA-N	285.297	4.023	0	1	CIAF	
Cc1ccccc1[C@H]1Cc2nc3cccc4c3c(c21)CC4	587215829	VPEHIDFGBNMUEE-MRXNPFEDSA-N	271.363	4.330	0	1	CIAF	
CC1=CN2[CH]C=CC(C)=C2N1Cc1cccc(Cl)c1	2356870066	XCLLMAHJYLOOJP-UHFFFAOYSA-N	271.771	4.282	0	1	CIAF	
CC(=O)CCCCCCCc1cc(=O)c2ccccc2[nH]1	14614449	LSCSUEAXTUGLRK-UHFFFAOYSA-N	285.387	4.000	0	1	CIAF	biogenic,in-vitro
CCC[C@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C	27556705	QCRUGFCHRLZVTK-BDXSIMOUSA-N	257.421	4.361	0	1	CIAF	
CC1(C)C=Cc2c(ccc3oc4c(O)cccc4c23)O1	66058804	YLXYNDCBJUPJBX-UHFFFAOYSA-N	266.296	4.476	0	1	CIAF	
c1ccc2c(c1)[C@@H]1[C@H]3CCC[C@H]3[C@H]2[C@@H]2CCCCN12	169298684	AZVQKVODWGHOBA-NBZXXOOGSA-N	253.389	4.109	0	1	CIAF	
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccccc3)cc12	216005447	NMTMNBQXSWYXBH-UHFFFAOYSA-N	271.703	4.187	0	1	CIAF	
C[C@@H]1CC[C@@H](CCCCCCCCCO)N2CCC[C@@H]12	238769161	UQQQJJFFLGEZOH-KURKYZTESA-N	281.484	4.362	0	1	CIAF	
Cc1cccc(NC(=O)c2ccc3cc(O)ccc3c2)c1	299855212	ARCHYVQWERHFSK-UHFFFAOYSA-N	277.323	4.106	0	1	CIAF	
Cc1c(-c2ccc3c(c2)CCO3)nc2cccc3c2c1CC3	587215347	GNTADAINMKLEQC-UHFFFAOYSA-N	287.362	4.244	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-c3cnn(C)c3)c2c1	587641553	HKBUALTYRGPUBR-LLVKDONJSA-N	267.376	4.390	0	1	CIAF	
Fc1ccc(F)c(-c2csc(-c3cccnc3)n2)c1	587922134	ISLIBWPHKDZYFY-UHFFFAOYSA-N	274.295	4.150	0	1	CIAF	
Oc1ccc(C=CCC=Cc2ccc(O)cc2)cc1	2356691823	YAICIVXHPPILRT-UHFFFAOYSA-N	252.313	4.215	0	1	CIAF	
CC1=CN2C=C(C)N(Cc3cccc(Cl)c3)[C]2C=C1	2356861849	JYEKFPQRSZIDRK-UHFFFAOYSA-N	271.771	4.282	0	1	CIAF	
C[C@@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2C	13557156	KZUYEPBUFHNSDS-VXGBXAGGSA-N	292.378	4.393	0	1	CIAF	
COc1cc2cc(-c3ccc(C)cc3)cnc2cc1OC	13737715	CMEIVVNDSVPQKC-UHFFFAOYSA-N	279.339	4.227	0	1	CIAF	in-vivo
FC(F)(F)Oc1ccc(Nc2noc3ccccc23)cc1	45300174	IYBMCJQELFUABB-UHFFFAOYSA-N	294.232	4.470	0	1	CIAF	
Fc1cccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12	586887410	UCYUQJCDSMGYAN-FZKQIMNGSA-N	278.330	4.074	0	1	CIAF	
Clc1cncc2nc(CSCc3ccsc3)[nH]c12	587026344	KZMWIBIKAUVKRZ-UHFFFAOYSA-N	295.820	4.106	0	1	CIAF	
CC[C@H](Oc1ccccc1F)c1nc2ccccc2[nH]1	587156815	ZLXHALMJHYNDBU-AWEZNQCLSA-N	270.307	4.232	0	1	CIAF	
Cc1cc([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)ccc1F	963101571	DMLUXETYDQOASS-DNVCBOLYSA-N	299.364	4.383	0	1	CIAF	
Cc1ccc([C@@H](CCn2cncn2)Cc2ccccc2)cc1	1857629637	SLSBBAAWIRGPBK-IBGZPJMESA-N	291.398	4.003	0	1	CIAF	
CC[C@@H]1CCC[C@](C)(COC(C)=O)[C@@H]2C=C[C@H](C)[C@H]21	2356339460	NCEKMDWUHDFBPC-BYHHXJKWSA-N	264.409	4.204	0	1	CIAF	
CCCSC[C@]1(C)Cc2c(C)c(N)c(C)c(C)c2O1	13652091	KRFHCHJXOHGIJQ-INIZCTEOSA-N	279.449	4.031	0	1	CIAF	
CCC[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	33645670	PREYWAJYVTVVPE-ZDUSSCGKSA-N	267.800	4.080	0	1	CIAF	in-vivo
O=C(O)Cc1ccc2cccc(-c3ccccc3)c2c1	39212937	HDAZUTIHUFNCKI-UHFFFAOYSA-N	262.308	4.134	0	1	CIAF	
O=c1oc(Cl)ccc1Cc1ccc2ccccc2c1	40632501	BNJLLBLRQUBHNX-UHFFFAOYSA-N	270.715	4.037	0	1	CIAF	
Clc1ccc(C[C@@H]2COc3ccccc3C2)cc1	42966551	BYUURPKRYNXTPT-ZDUSSCGKSA-N	258.748	4.134	0	1	CIAF	
CN(C)[C@H]1CC[C@H](c2c[nH]c3c(Cl)cccc23)C1	64448961	PDSOEIDGYRDWNS-QWRGUYRKSA-N	262.784	4.019	0	1	CIAF	
CCCC[C@@H](C)C[C@]1(CC)O[C@H]1[C@]1(CC)C=CC(=O)O1	95591787	ANBMBUKJZWVDLO-IWCQGFGOSA-N	280.408	4.012	0	1	CIAF	
CC(C)=CCc1cc(/C=C\c2cc(O)cc(O)c2)ccc1O	95909542	BWCJJGGZRYKPID-PLNGDYQASA-N	296.366	4.483	0	1	CIAF	biogenic,in-vitro
CCC1=C[C@H]2C[C@H](C1)Cc1nc3ccccc3c(N)c12	100901709	JTXWLCKLIIRZKL-STQMWFEESA-N	264.372	4.203	0	1	CIAF	
CCc1ccc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2c1	587115372	LRDSOXGCDYYRAL-UHFFFAOYSA-N	291.276	4.206	0	1	CIAF	
Cc1ccc(/C=C/c2nc3cncc(Cl)c3[nH]2)cc1F	587146206	DDNZOYIAEINBBM-SNAWJCMRSA-N	287.725	4.229	0	1	CIAF	
Clc1ccc(-c2cc3c4c(cccc4n2)CC3)cn1	587209751	WACPAYPIHBDIPX-UHFFFAOYSA-N	266.731	4.049	0	1	CIAF	
CC(C)[C@H]1CCc2c(nc3cccc4c3c2CC4)C1	587216003	XXJOVNAULMLTDT-ZDUSSCGKSA-N	251.373	4.094	0	1	CIAF	
O=C1C[C@H]([C@H]2C[C@H]3C=C[C@H]2C3)Oc2c1ccc1c2CCCC1	587528211	YXSFMCLRNDCIJS-ZSOXWFNISA-N	294.394	4.111	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(F)cnc2[nH]1	587952220	NCRXCHKZCLKHBP-OSMZGAPFSA-N	291.370	4.143	0	1	CIAF	
C/C(=C\c1nc2c(C)nccc2[nH]1)C1CCCCC1	587968063	OHONCTUXNTUJBD-ZHACJKMWSA-N	255.365	4.250	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2c(C)ccnc2[nH]1	587968886	VMXWDRYKZQHEOA-BENRWUELSA-N	255.365	4.416	0	1	CIAF	
c1ccc(-c2ccc3nc(-c4ccco4)cn3c2)cc1	1857753104	JJSDHQPLWGZKJH-UHFFFAOYSA-N	260.296	4.261	0	1	CIAF	
c1ccc([C@@H](CCn2cncn2)C2CCCCC2)cc1	1857758351	XHKDOUHMAQDIOL-QGZVFWFLSA-N	269.392	4.032	0	1	CIAF	
CCCN(c1ccc(OC)cc1)c1ncnc2occ(C)c12	1857768270	LKFFEAZVODAFLR-UHFFFAOYSA-N	297.358	4.088	0	1	CIAF	
COc1cc2c(cc1C)C=C[C@H]1C(C)(C)[C@H](O)CC[C@]21C	2356554686	VOAVINJXKSDKJS-YQVWRLOYSA-N	286.415	4.085	0	1	CIAF	
CCN(CC)C[C@@H]1C[C@H]1c1ccc2ccccc2c1	28960482	JNUMOXFTJCHEQP-ROUUACIJSA-N	253.389	4.285	0	1	CIAF	
Clc1ccc(Oc2ccc(Nc3ncncn3)cc2)cc1	84633380	FEBMNBZUNMSALT-UHFFFAOYSA-N	298.733	4.061	0	1	CIAF	
Cc1ccc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c2c1C	587195763	MEKZRHTZTLKWBG-CQSZACIVSA-N	293.414	4.398	0	1	CIAF	
CC(=O)CC/C=C\CCc1cc2c3c(cccc3n1)CC2	587212761	DHIWVLSJHIXHIE-IHWYPQMZSA-N	279.383	4.191	0	1	CIAF	
COC(=O)CCCCC(=O)c1coc2ccc(Cl)cc12	587276182	MSFPYGQEXGAADF-UHFFFAOYSA-N	294.734	4.002	0	1	CIAF	
O=C1C[C@@H]([C@@H]2CC=CCC2)Oc2c1ccc1c2CCCC1	587527948	XXHGUWUPZCYMAW-KDOFPFPSSA-N	282.383	4.256	0	1	CIAF	
Cc1cc(Cl)c(Nc2ncc[nH]2)c2ccccc12	1911574143	VUAROFPXUYCLKV-UHFFFAOYSA-N	257.724	4.268	0	1	CIAF	
O=C(CCC=Cc1ccccc1)CCc1ccc(O)cc1	2356727441	HLXPZGZUVCDNGK-UHFFFAOYSA-N	280.367	4.388	0	1	CIAF	
COc1ccc2c(c1)[C@H](c1ccc(C)cc1)[C@@H]1CCCN[C@H]21	5781715	JCXQGCWQZGBYBF-DFQSSKMNSA-N	293.410	4.190	0	1	CIAF	
C=C/C=C\C/C=C\C/C=C\CC/C=C/C[C@H](O)[C@@H](C)N	13355970	DBUTWWBBBQFAJO-HPNSCBLISA-N	275.436	4.056	0	1	CIAF	
Oc1ccc2c(c1)[C@H]1CCCN(Cc3ccccc3)[C@H]1CC2	26272207	FGDCKQKSBUNQIJ-QUCCMNQESA-N	293.410	4.087	0	1	CIAF	
CCc1cccc(C(C)C)c1N1C(=O)c2ccccc2C1=O	26728330	MJUUDTMPSIUQDP-UHFFFAOYSA-N	293.366	4.173	0	1	CIAF	
Cc1ccc(-n2c(Cn3ccnc3)cc3ccccc32)cc1	95592480	VYRYKCAIZWTKHZ-UHFFFAOYSA-N	287.366	4.184	0	1	CIAF	
C1=CC[C@@H]2C(=C1)[C@@H]1c3ccccc3C[C@H]2N2CCCC[C@@H]12	96904330	HROSJQCOXHKMQP-MDNKFWRPSA-N	277.411	4.066	0	1	CIAF	
Cc1ccc2nc(-c3c(C)ccc4ccccc34)[nH]c2n1	586884120	PTLPGJJQUPOIPV-UHFFFAOYSA-N	273.339	4.395	0	1	CIAF	
Oc1cccc2cc(-c3cc4c5c(cccc5n3)CC4)oc12	587215637	KOBATQJVTUMOIY-UHFFFAOYSA-N	287.318	4.452	0	1	CIAF	
CC[C@H](C)C[C@@]1(CC)CC(=O)c2cc(C)cc(N)c2O1	587403815	RMHOSEXLHYNVRD-GTNSWQLSSA-N	275.392	4.127	0	1	CIAF	
CCN(CC)CCc1c(C)[nH]c2cc(Cl)c(F)cc12	587631070	WNYQWVSCYJUQPW-UHFFFAOYSA-N	282.790	4.153	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2ccc(C)nc2[nH]1	587952075	LPSFLVWHKLECJP-ZLDLUXBVSA-N	287.407	4.313	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2ccc(C(C)(C)C)nc2[nH]1	587968241	XFSFTHGINJFLMI-VXGBXAGGSA-N	269.392	4.325	0	1	CIAF	
Brc1ccc(C2=COc3ccccc3N2)cc1	957579818	ZYEDYCWLNGENGK-UHFFFAOYSA-N	288.144	4.252	0	1	CIAF	
CC[C@H](O)[C@H]1CC=CCC=CCC=CCCCCC(=O)O1	2356664250	NTSLXGQBSLVZGL-DLBZAZTESA-N	292.419	4.082	0	1	CIAF	
CC(C)c1ccc(C(=O)Cn2ccnc2)c2ccccc12	27856114	ZERODBGVBSYFQO-UHFFFAOYSA-N	278.355	4.043	0	1	CIAF	
CN1CCC[C@@H]1Cc1c[nH]c2ccc(C(C)(C)C)cc12	29462726	PWWNBIOVLXARNT-OAHLLOKOSA-N	270.420	4.102	0	1	CIAF	
Oc1cccc(-c2ccc(Cc3ccncc3)cc2)c1	53312781	GFIBJCSJSOCGMM-UHFFFAOYSA-N	261.324	4.045	0	1	CIAF	in-vivo
Fc1ccc(-c2ccc(C3(C(F)(F)F)CC3)cc2)nc1	96929157	RSFGMSBZSCCKNM-UHFFFAOYSA-N	281.252	4.482	0	1	CIAF	
CNc1c(F)cccc1-c1nc2cc(C)c(C)cc2[nH]1	587135796	ONIAFRVZEFLZAU-UHFFFAOYSA-N	269.323	4.028	0	1	CIAF	
CC1=CC[C@@H]([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CC1	587406825	VXLANPBOUVKQLG-ACJLOTCBSA-N	285.387	4.048	0	1	CIAF	
Cc1ccc(-c2nc(-c3cc(F)ccc3F)cs2)cn1	587922017	GNRWEZLJWOJNQR-UHFFFAOYSA-N	288.322	4.459	0	1	CIAF	
C(=C1\CN2CCC1CC2)\c1ccc(-c2ccccc2)cc1	1537811	RTFHBXLCOFNPOR-XSFVSMFZSA-N	275.395	4.463	0	1	CIAF	
Cc1cc2cccc(Cl)c2nc1C(=O)c1ccccc1	1628649	CPSJTMFERSFMLK-UHFFFAOYSA-N	281.742	4.428	0	1	CIAF	
CCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21	5140365	BXTNOIWYTWIPEL-UHFFFAOYSA-N	267.328	4.048	0	1	CIAF	
C[C@@H](C(=O)O)c1ccc(-c2ccccc2Cl)c(F)c1	13672467	MDESQZAMJIMYRV-SECBINFHSA-N	278.710	4.334	0	1	CIAF	
Nc1c2c(nc3ccccc13)-c1cccc(Cl)c1CC2	13766022	WTSAZZJEZMYESQ-UHFFFAOYSA-N	280.758	4.236	0	1	CIAF	
CCCC[C@H](C)C[C@]1(C)C=C(CC)/C(=C/C(=O)OC)O1	15205213	WEFGPUFCPQPWJS-NRXCIGNBSA-N	280.408	4.385	0	1	CIAF	
Oc1cccc([C@]23CC=CC[C@H]2CN(CC2CCC2)CC3)c1	27628577	XJSVYDYOYYFRFT-AZUAARDMSA-N	297.442	4.102	0	1	CIAF	
Cc1ccccc1[C@@H]1SC2(CCNCC2)c2ccccc21	27864906	AVHOXQCHMJKTJX-SFHVURJKSA-N	295.451	4.410	0	1	CIAF	
Cc1ccc(Oc2ccccc2CC(=O)O)c(Cl)c1	28766249	GBURKUSTIASPBR-UHFFFAOYSA-N	276.719	4.068	0	1	CIAF	
CC(=O)c1csc(Nc2cc(Cl)cc(Cl)c2)n1	71643529	HWEBTHILYDIAFU-UHFFFAOYSA-N	287.171	4.396	0	1	CIAF	
O=C(CC/C=C\c1ccccc1)CCc1ccc(O)cc1	208913028	HLXPZGZUVCDNGK-YWEYNIOJSA-N	280.367	4.388	0	1	CIAF	
CN1[C@H]2CC[C@H]1[C@@H](c1cnc(Cl)c(-c3ccccc3)c1)C2	253638273	IZAPZXWJLZOIJO-UXLLHSPISA-N	298.817	4.352	0	1	CIAF	
CCc1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2c1	586897330	AVIUNOBWOYMDQJ-UHFFFAOYSA-N	292.382	4.377	0	1	CIAF	
CC[C@@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587525423	PPHRZAHLOSNBAV-KUHUBIRLSA-N	284.399	4.480	0	1	CIAF	
Cc1ccoc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587534094	VSDFTEVEDQSKQM-INIZCTEOSA-N	282.339	4.173	0	1	CIAF	
Cc1ccc2nc(N[C@H]3OCCc4ccccc43)sc2c1	1857645135	AFLDIPUFLKIRKM-INIZCTEOSA-N	296.395	4.288	0	1	CIAF	
Cc1cc2c(cc1O)C=C1C[C@H](C)[C@@H](O)C(C)(C)[C@@H]1CC2	2356632104	VXNHAUUBOYBIGK-BJOOFOGMSA-N	286.415	4.073	0	1	CIAF	
C[C@@H](O)CCCC=CC=CCCCc1ccccn1	2356639993	KUXJKPYGNYWXQB-MRXNPFEDSA-N	259.393	4.068	0	1	CIAF	
CC1=Cc2c([nH]c3ccccc23)[C@@H]2C=C[C@@H](C)O[C@@H]12	2356677849	KZHPTHJMLQEMSH-ZUCKAHLUSA-N	251.329	4.012	0	1	CIAF	
COc1cc2c(cc1Cl)C(=O)C[C@H](c1ccccc1)O2	2356768505	PYPPLLIWZBNXMB-CQSZACIVSA-N	288.730	4.055	0	1	CIAF	
CC(C)C=C(c1ccc(O)cc1)c1ccc(O)cc1	13650255	DDEWRRMILVWZOZ-UHFFFAOYSA-N	254.329	4.186	0	1	CIAF	in-vivo
COc1cc2c(=O)cc(-c3ccccc3)oc2c2ccoc12	14504006	OVAZJVLXWGEKHQ-UHFFFAOYSA-N	292.290	4.215	0	1	CIAF	biogenic,in-vitro
COc1cccc(-c2c3c(cc4ccccc24)C(=O)OC3)c1	26181403	MTUMHWGPKAGBFP-UHFFFAOYSA-N	290.318	4.186	0	1	CIAF	
CCc1cccc(CC)c1Nc1ccccc1CC(=O)O	26403266	VGSBGWCOTSSGQY-UHFFFAOYSA-N	283.371	4.182	0	1	CIAF	
CN(C)[C@@H]1C[C@H](c2ccc(F)c(F)c2)c2ccccc21	29482135	AQPODZLKHFVDGO-RHSMWYFYSA-N	273.326	4.103	0	1	CIAF	
COc1ccc(/C=C/c2cccc(F)c2)cc1OC	40835623	UJIRQJMAFCLRDU-VOTSOKGWSA-N	258.292	4.013	0	1	CIAF	
CNc1ccc2nc(-c3ccc(F)cc3)sc2c1	45245389	SINPCKKOBGRTRC-UHFFFAOYSA-N	258.321	4.144	0	1	CIAF	
O=C(O)CCCCOc1ccc(/C=C/c2ccccc2)cc1	72118206	RDDWSPQQHUIGAG-MDZDMXLPSA-N	296.366	4.491	0	1	CIAF	
O=c1cc(-c2ccccc2)oc(O)c1Sc1ccccc1	100889100	FSYWBBGSAWECCQ-UHFFFAOYSA-N	296.347	4.164	0	1	CIAF	
O=C(c1ccc2c(c1)CCCC2)c1coc2ccc(O)cc12	299834687	CAKADJHRATYLAK-UHFFFAOYSA-N	292.334	4.248	0	1	CIAF	
Fc1cc(F)cc(-c2nc3cccnc3n2C2CCCC2)c1	299840762	VZGJRZNUNJEVDW-UHFFFAOYSA-N	299.324	4.492	0	1	CIAF	
FC(F)(F)c1cccnc1-c1nc2ccc(Cl)cc2[nH]1	587109561	YMNOQWGWCVWQPK-UHFFFAOYSA-N	297.667	4.297	0	1	CIAF	
c1cc2c3c(cc(-c4ccc(-n5cccn5)cc4)nc3c1)CC2	587211624	VCHHEDIXUOKQKZ-UHFFFAOYSA-N	297.361	4.186	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(Cn3cccn3)c2c1	587642595	NNQCMFWOIABFPK-LBPRGKRZSA-N	267.376	4.235	0	1	CIAF	
Cc1ccc2c3c1N(CC31CC1)[C@]2(C)c1ncccc1Cl	963732455	TYCQLHMTFKRDHK-KRWDZBQOSA-N	296.801	4.172	0	1	CIAF	
COc1ccc2cc(-c3ccccc3F)ncc2c1	36388889	KITYONMJHHPLCF-UHFFFAOYSA-N	253.276	4.050	0	3	CIAF	
Cc1ccccc1-c1cncnc1Nc1ccc(F)cc1	4267426	GIKLRPNWNVRYCM-UHFFFAOYSA-N	279.318	4.335	0	1	CIAF	
CCc1ccccc1-c1n[nH]c(-c2cccc(C)c2C)n1	5956805	UZUVFACVCVJXBX-UHFFFAOYSA-N	277.371	4.318	0	1	CIAF	
Fc1cccc(C2(N3CC=CCC3)CCCCC2)c1	26279761	GUHSEZLQXLSVIM-UHFFFAOYSA-N	259.368	4.247	0	1	CIAF	
CCNCCS[C@@H]1Cc2ccccc2Oc2ccccc21	27558185	UVEYXVMGFQASEJ-GOSISDBHSA-N	299.439	4.419	0	1	CIAF	
O=C(O)Cc1ccccc1Oc1cc(Cl)cc(Cl)c1	28766378	VVOGOVZKZXVNAW-UHFFFAOYSA-N	297.137	4.413	0	1	CIAF	
Fc1cccc(F)c1Nc1nc(-c2ccncc2)cs1	45259364	FWBHFXNNEPJELO-UHFFFAOYSA-N	289.310	4.227	0	1	CIAF	
O=C(OCc1ccccc1)n1c(=S)oc2ccccc21	72114850	ZAHQFDKPAWTAOJ-UHFFFAOYSA-N	285.324	4.149	0	1	CIAF	
O=C1CCN(Cc2ccccc2)c2cc3ccccc3cc21	95665664	RQZSFTZPOZXXRM-UHFFFAOYSA-N	287.362	4.433	0	1	CIAF	
FC(F)(F)c1cc(Cl)c2nc(-c3ccccn3)[nH]c2c1	113263015	IVOJGCYAJQQAPS-UHFFFAOYSA-N	297.667	4.297	0	1	CIAF	
c1ccc(N2N=N[C@@H]3[C@H]4C[C@@H]([C@@H]5c6ccccc6[C@H]45)[C@H]32)cc1	299814845	UKTVKFFIDCNWLV-KCTOORRSSA-N	287.366	4.142	0	1	CIAF	
CCCC1(c2nc3cc(OC)c(Cl)cc3[nH]2)CCC1	586877611	GWLVJXKFVFFAHV-UHFFFAOYSA-N	278.783	4.447	0	1	CIAF	
Cc1ccc(C)c2[nH]c(C[C@@H]3OCCc4ccsc43)nc12	587036033	YYGHHYPTZTUMJH-ZDUSSCGKSA-N	298.411	4.098	0	1	CIAF	
Fc1ccc(S)cc1-c1nc2cc(Cl)cc(F)c2[nH]1	587141926	ZQNMCWUKIJFYGQ-UHFFFAOYSA-N	296.729	4.450	0	1	CIAF	
CC[C@H](C)[C@@H]1CCc2nc3cccc4c3c(c21)CC4	587214854	DZQFTNHQNCSWFQ-AAEUAGOBSA-N	251.373	4.409	0	1	CIAF	
Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)[nH]1	587524808	KKUBYVZYRRYSNR-SFHVURJKSA-N	295.382	4.217	0	1	CIAF	
CCOc1cc(-c2cccc(F)c2)nn1C1CCCC1	587871446	HKTZHKSEBPVERK-UHFFFAOYSA-N	274.339	4.203	0	1	CIAF	
CO[C@H](C)c1ccc([C@H]2NCCc3cc(C)c(F)cc32)cc1	962088846	GVKOUTWWYGPQON-BFUOFWGJSA-N	299.389	4.077	0	1	CIAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)/C=C\c1ccccc1)C2	12671018	ACTRLDZRLKIJEH-MQSUEIFGSA-N	284.399	4.458	0	1	CIAF	
CCC(=O)c1cc2c(cc1O)C(C)(C)CCC2(C)C	43120222	UZMCEFAHBWOFIQ-UHFFFAOYSA-N	260.377	4.334	0	1	CIAF	
O=c1c2ccccc2sn1-c1ccc(C(F)(F)F)cc1	66129485	YBISEFJDLUIDLR-UHFFFAOYSA-N	295.285	4.071	0	1	CIAF	
Oc1ccc(Cl)cc1-c1cncn1C1CCCCC1	204412535	WYTVOTOSHOYYPV-UHFFFAOYSA-N	276.767	4.414	0	1	CIAF	
COc1cc(C[C@H](C)[C@H](C)Cc2ccccc2)ccc1O	473151237	OMABVLYCALWNNC-CABCVRRESA-N	284.399	4.458	0	1	CIAF	
Cc1cc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c2cc1F	587169023	QPUXBPGQQYXLIN-JTQLQIEISA-N	288.297	4.290	0	1	CIAF	
Cc1c(Cc2ccccc2)nc2cccc3c2c1CC3	587212479	AYMSXCDGQJSOMY-UHFFFAOYSA-N	259.352	4.233	0	1	CIAF	
C[C@@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587521512	CGXADFVAZRVMFB-KZULUSFZSA-N	270.372	4.089	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)N(CC)CC)c2c1	587643811	XMQMNTGJXFRZEG-LBPRGKRZSA-N	286.419	4.472	0	1	CIAF	
CC/C=C/[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587821408	UUPMLZISPDQCCD-KJGQMEDRSA-N	298.199	4.130	0	1	CIAF	
Oc1noc2ccc(Nc3cccc(C(F)(F)F)c3)cc12	1173825762	ZKEHDTLNCJMYNT-UHFFFAOYSA-N	294.232	4.296	0	1	CIAF	
CC=C(C)[C@@H](O)[C@H](C)C=C(C)C=CCC(C)=CCC(=O)O	2356349093	RSPXKHIGUUKIRP-SJLPKXTDSA-N	292.419	4.263	0	1	CIAF	
Oc1ccc(/C=C/c2ccccc2F)c2cccnc12	36381420	CEHLLIWABBUNLQ-BQYQJAHWSA-N	265.287	4.250	0	3	CIAF	
O=C(Nc1cc(Cl)sc1Cl)Oc1cccnc1	6548203	AQRRUQQNFISXAH-UHFFFAOYSA-N	289.143	4.061	0	1	CIAF	
C=Cc1c(C)cc(O)c2c1-c1ccc(O)c(C)c1CC2	13459538	NXQYAKRFERFWSS-UHFFFAOYSA-N	266.340	4.123	0	1	CIAF	
CNc1ccc(-c2nc3cc(F)ccc3s2)cc1C	35273876	XLSCOELPMCUJCP-UHFFFAOYSA-N	272.348	4.453	0	1	CIAF	
Cc1c(CN)cccc1C(F)(F)C(F)(F)c1ccccc1	60222868	IXASREYFRYQDML-UHFFFAOYSA-N	297.295	4.338	0	1	CIAF	
CCC[C@H](N)c1nc2ccccc2n1Cc1cccc(C)c1	72118041	YRGADZZUWQGVFK-INIZCTEOSA-N	293.414	4.193	0	1	CIAF	
C/C=C\C=C/C=C\CC/C=C\C=C/C(=O)NCC(C)C	111475031	KVUKDCFEXVWYBN-QDDVYPARSA-N	273.420	4.340	0	1	CIAF	
Oc1nc(Nc2ccccc2F)sc1C1CCCC1	169720330	YHZJXPZWKDRZOT-UHFFFAOYSA-N	278.352	4.389	0	1	CIAF	
Cc1cc(Cl)cc2nc([C@@H]3CCCC(=O)CC3)[nH]c12	586884503	NVWYQRXLPPRLPK-SNVBAGLBSA-N	276.767	4.142	0	1	CIAF	
COc1cc(Cl)ccc1-c1nc2ccc(F)c(C)c2[nH]1	587066660	QBJJPXMAMHFYIF-UHFFFAOYSA-N	290.725	4.339	0	1	CIAF	
Nc1sc2c(c1-c1cc3c4c(cccc4n1)CC3)CCC2	587361200	SGMKCRLUMVYXLC-UHFFFAOYSA-N	292.407	4.133	0	1	CIAF	
CCCC/C=C\c1nc2cc(OC)c(Cl)cc2[nH]1	587965387	LJVXADLLXJMHND-SREVYHEPSA-N	264.756	4.428	0	1	CIAF	
CCc1c(CN2C[C@@H](C)C[C@H](C)C2)csc1C	6895158	PBEVUOIASVFWMT-RYUDHWBXSA-N	251.439	4.097	0	1	CIAF	
CNCCCCOc1ccccc1/C=C/c1ccccc1	27726135	XKSIJOFIGMHPMK-BUHFOSPRSA-N	281.399	4.235	0	1	CIAF	
CCCCOC(=O)[C@H](C)c1ccc(CC(C)C)cc1	34017992	JMYISEMZJYEMCF-CQSZACIVSA-N	262.393	4.332	0	1	CIAF	
CNCCc1sc2ccccc2c1[C@@H](C)c1ccccn1	38265438	VMZBJCIUNPGQKF-ZDUSSCGKSA-N	296.439	4.210	0	1	CIAF	
CCCCCC[C@H]1CN(c2ccc(C)cc2)C(=O)O1	49781434	WFGXQNQMXZFOEN-HNNXBMFYSA-N	261.365	4.291	0	1	CIAF	
Brc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1	72106052	AMDCEABSRDDRIU-ONEGZZNKSA-N	299.171	4.496	0	1	CIAF	
CCOC(=O)c1c(C)oc2ccc(Oc3ccccn3)cc12	169337533	ILVGZWWWYKSSGR-UHFFFAOYSA-N	297.310	4.105	0	1	CIAF	
CC(C)/C=C/Oc1c2ccoc2cc2oc(=O)ccc12	238739916	ZPSAEGUNYMEKBP-FNORWQNLSA-N	270.284	4.088	0	1	CIAF	
CCCCC1CCC(c2nc3nc(Cl)c[nH]c-3n2)CC1	586892795	WQNFAZRDWHOQGW-UHFFFAOYSA-N	292.814	4.422	0	1	CIAF	
Cc1ccnc2[nH]c(-c3c(Cl)[nH]c4ccccc34)nc12	587087746	OMEPRYWXHWFLGF-UHFFFAOYSA-N	282.734	4.068	0	1	CIAF	
CC(C)C[C@H]1CCc2nc3cccc4c3c(c21)CC4	587215192	IXLKGILSLWDTEN-CYBMUJFWSA-N	251.373	4.409	0	1	CIAF	
COc1cc(C)ccc1-c1nc2ccc3ncccc3c2[nH]1	587925886	SDWVOGKEILQYOQ-UHFFFAOYSA-N	289.338	4.095	0	1	CIAF	
CCC[C@H](c1nc2ccnc(Cl)c2[nH]1)C(C)C	587954650	DFJBUCKTCQKVEN-VIFPVBQESA-N	251.761	4.151	0	1	CIAF	
COc1ccc(C[C@@H](O)C2=C(C)CCCC2(C)C)cc1	1857758762	FYHISYHBUHIFHI-MRXNPFEDSA-N	274.404	4.125	0	1	CIAF	
Nc1sc2cnccc2c1Nc1ccc(F)c(Cl)c1	1857771528	QSOVYPREZAQTDV-UHFFFAOYSA-N	293.754	4.415	0	1	CIAF	
CC(=O)O[C@@H]1[C@H]2C(C)=CC[C@@]1(C)[C@@]1(C)CCC[C@]21C	2356613424	KYMFKJUXEFKAOD-HHARLNAUSA-N	262.393	4.101	0	1	CIAF	
CC[C@H]1C(=O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1	2565389	MLPXDRONNNYCQN-SCTDSRPQSA-N	279.383	4.058	0	1	CIAF	
C/C=C/C=C/C=C\CC/C=C\C=C/C(=O)NCC(C)C	5132813	KVUKDCFEXVWYBN-URNZVBAUSA-N	273.420	4.340	0	1	CIAF	
CCCCN(c1ccncc1)n1ccc2ccccc21	13745936	OSRPQIAWURAKDF-UHFFFAOYSA-N	265.360	4.106	0	1	CIAF	in-vivo
Cc1cc(C)c(C)c(Nc2ccccc2CC(=O)O)c1C	26393844	KUTSNYITNSUXKG-UHFFFAOYSA-N	283.371	4.291	0	1	CIAF	
COc1ccc(-c2nnc(-c3cccc(C)c3C)o2)c(F)c1	49055381	FRMUCGDJZWYXPI-UHFFFAOYSA-N	298.317	4.168	0	1	CIAF	
CC1(C)C[C@@H](c2cccs2)c2ccc(O)cc2O1	144685634	KPPOOSMPPZFJOZ-GFCCVEGCSA-N	260.358	4.147	0	1	CIAF	
CCc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	144691105	FLRAORCJMNUUIL-HNNXBMFYSA-N	278.273	4.028	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3cn(C)cc3C(F)(F)F)nc2c1	587112436	MUUSZHMHBMTBJJ-UHFFFAOYSA-N	297.255	4.035	0	1	CIAF	
CCOc1cc(-c2nc3ccc(C)cc3[nH]2)ccc1C	587777593	BMKYLRRVBGHAHG-UHFFFAOYSA-N	266.344	4.245	0	1	CIAF	
COc1ncccc1-c1nc(-c2ccc(C)c(C)c2)cs1	587921452	XVGDTODTBBQYNS-UHFFFAOYSA-N	296.395	4.498	0	1	CIAF	
CC/C(=C/c1nc2cncc(OC)c2[nH]1)c1ccc(C)cc1	587968920	WOQSDZMAFGIXET-LCYFTJDESA-N	293.370	4.226	0	1	CIAF	
Cc1cscc1[C@H]1c2ccc(F)cc2C[C@H]2CCCN21	963103020	UDEJSNJYNNRBEG-RHSMWYFYSA-N	287.403	4.306	0	1	CIAF	
CC(/C=C/C=C1/C=C(C2=COCCC2)CCC1)=C\CN	1857550822	FGICABBRSPLULB-LOYRPECYSA-N	271.404	4.179	0	1	CIAF	
CC1(C)CCC[C@@]2(C)[C@@H]3CCC(=O)O[C@@]3(C)CC[C@H]12	256437857	OXLWUQRYCMJFSG-GFOFROLCSA-N	264.409	4.325	0	3	CIAF	
c1ccc2c(C3=NCCc4c3[nH]c3ccccc43)ccnc2c1	14684931	BXNFINCMLGWIEY-UHFFFAOYSA-N	297.361	4.110	0	1	CIAF	
O=C(O)CCc1ncc(-c2ccc(-c3ccccc3)cc2)o1	22238622	LLKNRMJVKUZNMR-UHFFFAOYSA-N	293.322	4.026	0	1	CIAF	
CCCN(CCC)[C@H]1COc2c(cccc2-c2ccoc2)C1	29330776	PYRDKFKAOMQLLU-QGZVFWFLSA-N	299.414	4.372	0	1	CIAF	
CCOC(=O)c1c(C)cc2c(c1C)CCCC2(C)C	38600414	JGQNQGSOMTWSOV-UHFFFAOYSA-N	260.377	4.094	0	1	CIAF	
O=c1cc(-c2ccccc2)c2cc3ccoc3cc2o1	64550030	JFEPVCISVGFQBH-UHFFFAOYSA-N	262.264	4.206	0	1	CIAF	
Cc1ccccc1-c1nc(CN2CCCC[C@@H]2C)co1	72181901	MXLOLKRFYASXKK-AWEZNQCLSA-N	270.376	4.024	0	1	CIAF	
CCN(C)Cc1cccc2oc3cc(OC)ccc3c12	103252015	VYQATYLWLWWDJO-UHFFFAOYSA-N	269.344	4.046	0	1	CIAF	
CCCN(CCC)[C@@H]1CCC2=C(N=O)CCC[C@@H]2C1	169717747	SZWSFWTZDMZIJS-ZIAGYGMSSA-N	264.413	4.482	0	1	CIAF	
CCc1oc2ccccc2c1-c1nc2cc(C)cnc2[nH]1	586903724	NQDRYQZWTGCJLK-UHFFFAOYSA-N	277.327	4.242	0	1	CIAF	
C[C@H]1CCc2sc(-c3nc4ccccc4[nH]3)cc2C1	587033437	IJXAEODYKJZRIF-JTQLQIEISA-N	268.385	4.416	0	1	CIAF	
Cc1cc2nc(COC/C=C/c3ccccc3)[nH]c2cc1C	587781145	QQWPJRGESQLFJS-RMKNXTFCSA-N	292.382	4.410	0	1	CIAF	
Cc1cc(C(C)(C)CC(C)(C)C)cc(C)c1OCCO	617995497	YBTLBJZXMWCMNY-UHFFFAOYSA-N	278.436	4.388	0	1	CIAF	
Cc1ncc2n1[C@@H](C[C@@H](O)C1CCCCC1)c1ccccc1-2	653766959	NKEKHLVRQVRHMC-PKOBYXMFSA-N	296.414	4.093	0	1	CIAF	
CC(C)(C)Oc1ccc(C(=O)c2ccccc2)s1	5126822	PUDOZECTTYAUEL-UHFFFAOYSA-N	260.358	4.156	0	1	CIAF	
COc1ccc(C[C@@H]2C3=C(CCN2C)C2CCC3CC2)cc1	13838299	RKGFJFREEDLSGV-LADRWXRNSA-N	297.442	4.058	0	1	CIAF	
C1=C[C@H]2CC[C@@H]1[C@H](c1c[nH]c3ccccc13)[C@@H]2N1CCCC1	27308840	QSYOYDXUQCIZDG-HRYATBACSA-N	292.426	4.312	0	1	CIAF	
CCNCCCCCNc1ccnc2cc(Cl)ccc12	45484341	ICDQGVWQKAXLKM-UHFFFAOYSA-N	291.826	4.080	0	1	CIAF	
c1ccc(CCNc2cc3c(cn2)[nH]c2ccccc23)cc1	66074577	ISCJRQRFJHPNSE-UHFFFAOYSA-N	287.366	4.371	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2cc(F)cc(Br)c2[nH]1	586890139	NHQUFEIHNVDYRP-SDBXPKJASA-N	297.171	4.368	0	1	CIAF	
Fc1cnc(Cl)c2nc(-c3ccc(Cl)cc3)[nH]c12	587071049	ZXXUJOQSIFWRJF-UHFFFAOYSA-N	282.105	4.071	0	1	CIAF	
Cc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1	587161679	PEXPHJNMFPOOPV-UONOGXRCSA-N	266.319	4.282	0	1	CIAF	
CCc1[nH]c2cc(Cl)c(F)cc2c1C(=O)C(F)(F)F	587627866	DSNVGESPBZIBIZ-UHFFFAOYSA-N	293.647	4.268	0	1	CIAF	
CCc1ccccc1NC(=O)c1c(C)[nH]c2cc(F)ccc12	587635462	MCLBYIYWLUQAPZ-UHFFFAOYSA-N	296.345	4.430	0	1	CIAF	
C/C=C(\C)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587819358	MANYRHMFCAKJBC-ZLERBCLYSA-N	298.199	4.130	0	1	CIAF	
Fc1ccc2c(c1)-c1cc(n(C(=S)c3ccccc3)n1)O2	587876466	PFTMZGQSLZZQCD-UHFFFAOYSA-N	296.326	4.019	0	1	CIAF	
O=C1C=CC[C@H](c2cc3c(c4ccccc24)CCCC3)O1	1772615540	JQGMMGKDXPSWHB-GOSISDBHSA-N	278.351	4.263	0	1	CIAF	
CC[C@H](C)C=C(C)C=C[C@@H]1Cc2cccc(O)c2C(=O)O1	2356324296	IMZOZXSIXWLYOO-SWLSCSKDSA-N	286.371	4.022	0	1	CIAF	
Cc1ccccc1NC(=N)N[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	26499108	XNPIPCPSLVREEH-JCKWVBRZSA-N	285.435	4.146	0	1	CIAF	
CCO/C=C1\C(=O)N(c2cccc(Cl)c2)c2ccccc21	27518647	CBNOPNCYKCLUJV-PTNGSMBKSA-N	299.757	4.396	0	1	CIAF	
Cc1nc2c(CSc3ccccc3)cccn2c1C	28004929	UWOUSGAWEGDJRU-UHFFFAOYSA-N	268.385	4.243	0	1	CIAF	
Clc1ccc(NC23CC4CC(CC(C4)C2)C3)cn1	28222719	UDHXGSUNHGIZNJ-UHFFFAOYSA-N	262.784	4.116	0	1	CIAF	
CNc1ccc(-c2nc3ccccc3s2)cc1F	35273328	DJMIBNREIRRMKC-UHFFFAOYSA-N	258.321	4.144	0	1	CIAF	
C/C(=C\c1ccccc1)c1oc2ccccc2c(=O)c1O	49807890	RHPJMLBAVRGZCA-VAWYXSNFSA-N	278.307	4.059	0	1	CIAF	
Fc1ccc(-c2ccc3c(c2)[C@@H]2C[C@H]3CCN2)cc1	61942599	YRTVSDMZBLKNNE-DYVFJYSZSA-N	253.320	4.014	0	1	CIAF	
CCC(CC)Nc1cc(-c2cc(C)ccc2C)ncn1	82160196	RZSOPYJQDBLENA-UHFFFAOYSA-N	269.392	4.361	0	1	CIAF	
Fc1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1	586891642	URIBLCPCJDLDPM-RDTXWAMCSA-N	278.330	4.074	0	1	CIAF	
Fc1ccc(/C=C\c2nc3cc(F)c(F)cc3[nH]2)c(F)c1	587148653	JLYFOALWDBSDPT-RQOWECAXSA-N	292.235	4.290	0	1	CIAF	
Nc1cc(-c2nc3cccc(F)c3[nH]2)c2ccccc2c1	587252521	YLYJJGYKOTZFCN-UHFFFAOYSA-N	277.302	4.104	0	1	CIAF	
COc1cccc(C)c1-c1nc2ccc3ncccc3c2[nH]1	587786773	MQOTWDNLZPKFIX-UHFFFAOYSA-N	289.338	4.095	0	1	CIAF	
CC(C)(C)C(=O)N1N=CC[C@H]1c1ccc(C(C)(C)C)cc1	1857587951	FZAGACPJYOVECE-HNNXBMFYSA-N	286.419	4.289	0	1	CIAF	
CC[C@@H](c1nc2ccccc2[nH]1)n1c(C)nc2ccccc21	199240187	BHFFCEBIZOALQB-INIZCTEOSA-N	290.370	4.220	0	3	CIAF	
c1ccc(N2N=N[C@H]3[C@@H]4C[C@@H]([C@H]5c6ccccc6[C@@H]54)[C@H]32)cc1	5884075	UKTVKFFIDCNWLV-MJJLTSLDSA-N	287.366	4.142	0	1	CIAF	
CCCCN1CC[C@H]2c3cc(C)cc(C)c3CC[C@H]2C1	26161489	JLHRMHGTBMXICA-FUHWJXTLSA-N	271.448	4.455	0	1	CIAF	
Nc1c2c(nc3ccccc13)CCC[C@@H]2c1cccs1	26667219	HBDDCNMJHZAVIF-GFCCVEGCSA-N	280.396	4.347	0	1	CIAF	
Oc1ccc([C@H]2Oc3cccc(O)c3[C@H]3CCC[C@H]32)cc1	28821981	FSYFYSFYUHBIHE-PMUMKWKESA-N	282.339	4.115	0	1	CIAF	
C[C@H](c1ccc2c(c1)[nH]c1cc(F)ccc12)n1ccnc1	40848811	XBXJJHRGRNPTFH-LLVKDONJSA-N	279.318	4.266	0	1	CIAF	
Cc1cccc2c([C@H](O)c3cn(C)c4ccccc34)c[nH]c12	72138402	CNWLCSFBLKXTKU-IBGZPJMESA-N	290.366	4.050	0	1	CIAF	
CCc1ccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1	587084792	SZOJGPADSVEGII-UHFFFAOYSA-N	297.789	4.254	0	1	CIAF	
Cc1cc(C)cc(COc2ccc(CCC(=O)O)cc2C)c1	1772577417	BJHNKTXCNQXIDJ-UHFFFAOYSA-N	298.382	4.208	0	1	CIAF	
C[C@H]1CN(CCCc2ccc(C(C)(C)C)cc2)C[C@H](C)O1	1857628762	BMHDZCVMMFVTHF-HOTGVXAUSA-N	289.463	4.026	0	1	CIAF	
C=Cc1c(C)c(O)cc2c1CC[C@@H]1[C@H](C)C(=O)CC[C@]21C	2356509702	YEGBZHQZRCFJIQ-HGQUKEQDSA-N	284.399	4.163	0	1	CIAF	
O=C1Nc2ccc(Cl)cc2/C1=C/[C@H]1CC=CCC1	213510	KWMAMSYWQBPZDM-AAIQCTMTSA-N	259.736	4.032	0	3	CIAF	
Cc1c(O)c(C)c2c(C)cn(C(=O)C(C)(C)C)c2c1C	21358	DRWPEPWTQYJGTN-UHFFFAOYSA-N	273.376	4.267	0	1	CIAF	
CC1=C(Cl)C=C[P@@](=O)(Oc2ccccc2)C1	1629076	VBPGYAPIOSBTCW-MRXNPFEDSA-N	254.653	4.384	0	1	CIAF	
Cc1ccc2c(c1)CCN(C)c1cccc(Cl)c1O2	26389262	AUIXJAMXUZWJSI-UHFFFAOYSA-N	273.763	4.433	0	1	CIAF	
COc1ccc(-c2sc3ccccc3c2C=O)cc1	28816729	HEDJMSAHZMTMRD-UHFFFAOYSA-N	268.337	4.389	0	1	CIAF	
CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(C(N)=O)CCC[C@@]21C	169367956	AKKQGFKWEDCWJK-HOJAQTOUSA-N	299.458	4.306	0	1	CIAF	
Clc1cccnc1-c1nc2ccc3c(c2[nH]1)CCCC3	587065455	QZJRCJWUYCUSGK-UHFFFAOYSA-N	283.762	4.157	0	1	CIAF	
Clc1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2n1	587951984	VSOIANBSYONHQF-UHFFFAOYSA-N	299.761	4.210	0	1	CIAF	
S=c1[nH]c2ccc(Br)cc2c(=S)s1	6567337	RVXQTHWTKITLDI-UHFFFAOYSA-N	290.232	4.451	0	1	CIAF	
CN(C/C=C/c1ccccc1)Cc1ccnc2ccccc12	28247878	CREIKJWIPSYRBW-JXMROGBWSA-N	288.394	4.380	0	1	CIAF	
C[C@@H](CCN(C)C)c1ccc(-c2ccccc2)cc1	28642083	CNPHYPDTPHMJKH-HNNXBMFYSA-N	253.389	4.409	0	1	CIAF	
CCc1cc(-c2ccc3c(c2)CCCC3=O)ccc1O	29123334	FHECTDKWBIUBSJ-UHFFFAOYSA-N	266.340	4.141	0	1	CIAF	
Clc1ccc2c(c1)C(c1ccccc1)=NCc1cccn1-2	34588293	GOAMTQJWVJSICV-UHFFFAOYSA-N	292.769	4.482	0	1	CIAF	
COc1ccccc1Nc1ccnc2ccsc12	96937305	KNUASVYVUUOZOE-UHFFFAOYSA-N	256.330	4.049	0	1	CIAF	
COc1cc(Nc2ccc(Cl)cc2)cc(OC)c1OC	169309729	VHZOCBDXIVPJLR-UHFFFAOYSA-N	293.750	4.109	0	1	CIAF	
Clc1ccc(-n2cccc2)cc1-c1nc2cnccc2[nH]1	587052699	IPLFBPDNMDZQBX-UHFFFAOYSA-N	294.745	4.069	0	1	CIAF	
c1cc2c3c(cc(-c4nc5c(s4)CCCC5)nc3c1)CC2	587361536	VJLGCVRUDPYLEW-UHFFFAOYSA-N	292.407	4.336	0	1	CIAF	
CNC(=O)c1c(-c2ccccc2)[nH]c2c(C)cc(Cl)cc12	587626926	KKXZEHIYGLESLH-UHFFFAOYSA-N	298.773	4.156	0	1	CIAF	
Cc1ccc(-c2ncn(CC3CC3)c2-c2ccncc2)cc1	653907645	WHUWKNHDIBNFLZ-UHFFFAOYSA-N	289.382	4.331	0	1	CIAF	
C[C@H]1CN=C(Nc2ccccc2)N1CCC1CCCCC1	15924651	DOCYIWXCRCNVKG-HNNXBMFYSA-N	285.435	4.129	0	3	CIAF	
Nc1sc(-c2ccccc2)c(-c2ccccc2)c1C(=O)O	3010344	WEHYARDURSONET-UHFFFAOYSA-N	295.363	4.363	0	1	CIAF	
CC/C=C\CC[C@H]1CCc2cc(=O)c3ccccc3n2C1	13452328	RMFXHXDHNPFBOH-JZIMQPMSSA-N	281.399	4.310	0	1	CIAF	
C=C=CCN(C)CCCOc1ccc(Cl)cc1Cl	25991198	ONILPGUBZDCZPG-UHFFFAOYSA-N	286.202	4.035	0	1	CIAF	
Clc1ccc(N2N=NC[C@@H]2c2ccccn2)cc1Cl	26164150	UZBBLFBIZQDVMK-CYBMUJFWSA-N	293.157	4.317	0	1	CIAF	
CC(C)c1ccc(C2=Cc3ccccc3C3=NCCN23)cc1	26477255	VJUCUCMXRAKTKK-UHFFFAOYSA-N	288.394	4.384	0	1	CIAF	
CC(C)(C)c1cccc(Nc2c(N)oc3cnccc23)c1	222978243	QIKWAGDVGDBFGW-UHFFFAOYSA-N	281.359	4.451	0	1	CIAF	
CC(=O)c1ccc2nc(/C=C\c3ccc(F)cc3F)[nH]c2c1	587149370	FKUDQOQMOGMZFZ-DAXSKMNVSA-N	298.292	4.214	0	1	CIAF	
c1cc(-c2cc3c4c(cccc4n2)CC3)c2[nH]ccc2c1	587212855	WAUWOSSAKYSPNG-UHFFFAOYSA-N	270.335	4.482	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC(C)C)(C(C)(C)C)O2	587403766	QOANMEKFUFCEDJ-GOSISDBHSA-N	289.419	4.373	0	1	CIAF	
O=C1C[C@@H](CCC(F)(F)F)Oc2c1ccc1c2CCCC1	587497933	HNRVAMCSJCIZAQ-LLVKDONJSA-N	298.304	4.242	0	1	CIAF	
CS[C@H](C)C[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587533835	WKLWCODYMCBFBT-DGCLKSJQSA-N	290.428	4.041	0	1	CIAF	
Cc1cc(C)c2[nH]c(COC/C=C/c3ccccc3)nc2c1	587780990	OCAZBIWCKQTGKZ-RMKNXTFCSA-N	292.382	4.410	0	1	CIAF	
CC(C)(C)[S@@](C)(=O)=Nc1ccc(C(F)(F)F)cc1	1772584260	CJPABDVAQONZNT-GOSISDBHSA-N	279.327	4.233	0	1	CIAF	
CCOC(=O)c1cc2ccc(Oc3ccncc3)cc2s1	1772627888	PNZYXKVOAZWLMD-UHFFFAOYSA-N	299.351	4.265	0	1	CIAF	
CC(=O)O[C@@H]1[C@H]2[C@H](C(C)C)CC[C@@]3(C)[C@H]2CC[C@@]13C	2356640109	PGUZTNNGUYXANF-LTAJLKHCSA-N	264.409	4.037	0	1	CIAF	
COc1ccc(-c2cc3ccc(F)cc3cn2)cc1	61968979	KKGZDLVGGRVVEL-UHFFFAOYSA-N	253.276	4.050	0	3	CIAF	
CC(C)(C)c1ccc2[nH]cc(CCN3CCCC3)c2c1	10048	ZNDNOOKJSLYNFH-UHFFFAOYSA-N	270.420	4.104	0	1	CIAF	
O=C(O)c1ccc(-c2cc(O)cc(-c3ccccc3)c2)cc1	13603847	DHKPRBUCYOFAEV-UHFFFAOYSA-N	290.318	4.424	0	1	CIAF	
Nc1c2c(nc3ccccc13)CCC[C@H]2c1cccs1	26667224	HBDDCNMJHZAVIF-LBPRGKRZSA-N	280.396	4.347	0	1	CIAF	
Cc1ccccc1-c1ccc([C@H](O)CCCCCO)cc1	58583085	KGSPCPISERJCNI-LJQANCHMSA-N	284.399	4.248	0	1	CIAF	
c1ccc(CNCC[C@H]2CCCc3sccc32)cc1	96285549	LPRDAVWEILAQBO-OAHLLOKOSA-N	271.429	4.348	0	1	CIAF	
CCN(CC)c1ccc(OC(=O)c2cccc(C)c2)cc1	169321078	YFAXNOWZJVSACP-UHFFFAOYSA-N	283.371	4.060	0	1	CIAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3cc(C)c(C)cc3[nH]2)cc1	586889247	LZTZIMJQUNUGTL-KSSFIOAISA-N	294.398	4.325	0	1	CIAF	
Cc1c(F)ccc2[nH]c(-c3ccc(OC(F)F)cc3)nc12	587130058	DJEFSJVFVAMGHC-UHFFFAOYSA-N	292.260	4.279	0	1	CIAF	
CCc1ccc2nc(CCc3ccccc3F)[nH]c2c1	587150420	PJCHRPSVVQKWQR-UHFFFAOYSA-N	268.335	4.050	0	1	CIAF	
CCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587206177	KMUSNOKCISOPSV-UHFFFAOYSA-N	259.308	4.009	0	1	CIAF	
COc1c(F)cc(-c2cc3c4c(cccc4n2)CC3)cc1F	587210599	RWVMZFADXLHEKQ-UHFFFAOYSA-N	297.304	4.287	0	1	CIAF	
c1ccc(C[C@H]2Cc3nc4cccc5c4c(c32)CC5)cc1	587214902	FNVIQNLBPZGFSR-HNNXBMFYSA-N	271.363	4.216	0	1	CIAF	
Clc1ccnc2nc(-c3ccc(OC4CCC4)cc3)[nH]c12	587950990	HVKVJVORUINCIK-UHFFFAOYSA-N	299.761	4.210	0	1	CIAF	
CC[C@H]1OC(=O)CCCCC=CCC=CCC=CC[C@H]1O	2356489109	JTSYZNWZAZGCRT-IAGOWNOFSA-N	292.419	4.082	0	1	CIAF	
CCC=CCC=CCC=CCC=CCC[C@H](O)[C@@H](C)N	2356619260	YNNQTVPKSXTDCK-MSOLQXFVSA-N	277.452	4.280	0	1	CIAF	
CC(C)=CCN1CCn2c(=S)[nH]c3cccc(c32)[C@@H]1C	26259443	JOJGWEOPDIEOCI-LBPRGKRZSA-N	287.432	4.042	0	1	CIAF	
CC(C)N1CCc2ccc(OCc3ccccc3)cc2CC1	35838386	IQMLRBCRTHOESS-UHFFFAOYSA-N	295.426	4.075	0	1	CIAF	
CC(C)(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12	38879641	LYLKRAQBZHOQKU-UHFFFAOYSA-N	287.746	4.337	0	1	CIAF	
COc1cncc(-c2cc3ccc(OC)cc3cc2C)c1	40980112	BNDONVJPEDAFHO-UHFFFAOYSA-N	279.339	4.227	0	1	CIAF	
COc1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1	45257348	OHIDCOIXXPTKGQ-UHFFFAOYSA-N	286.274	4.169	0	1	CIAF	
c1ccc2cc(-c3ncncc3-c3ccncc3)ccc2c1	71281393	FYTQPCAWJIMNQU-UHFFFAOYSA-N	283.334	4.359	0	1	CIAF	
Clc1ccc(C[C@]23CCCC[C@H]2CNC3)cc1Cl	72112563	MEAWOAPXKTVYPU-WFASDCNBSA-N	284.230	4.316	0	1	CIAF	
CCN1C(C)=Nc2ccccc2C[C@@H]1c1ccccc1	101275332	ALRAQNNFXNCHMO-GOSISDBHSA-N	264.372	4.356	0	1	CIAF	
Clc1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2n1	586885537	VWTKEAHPBKCXFO-DJQAVVSRSA-N	287.794	4.079	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc(Br)cc2[nH]1	586893483	YDTDADPFJPCRTQ-ZANVPECISA-N	279.181	4.229	0	1	CIAF	
Cc1cccc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c12	587138560	LUGBGYBHZMTNGY-UHFFFAOYSA-N	290.288	4.074	0	1	CIAF	
Cc1cccc(NC(=O)c2c(C)[nH]c3cccc(F)c23)c1	587635579	NSANGXPBRXKRCU-UHFFFAOYSA-N	282.318	4.176	0	1	CIAF	
Cc1ccc(C)c(Cc2nc3cc(F)c(F)c(F)c3[nH]2)c1	587960232	ZLDFVJVXXSQQMJ-UHFFFAOYSA-N	290.288	4.188	0	1	CIAF	
CC[C@@H]1OC(=O)CCCCC=CCC=CCC=CC[C@@H]1O	2356489110	JTSYZNWZAZGCRT-IRXDYDNUSA-N	292.419	4.082	0	1	CIAF	
CCN(CC)C(=O)c1cc2cc3ccc(C)cc3nc2s1	428326	IQPCDCAQDGYBPG-UHFFFAOYSA-N	298.411	4.240	0	1	CIAF	
CC(C)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1	13833032	XHKUEMXEURBMAG-MAUKXSAKSA-N	275.436	4.038	0	1	CIAF	
CC(C)CCOc1nccc2c1[nH]c1ccccc12	40848410	XIFCIRBXPBXAEL-UHFFFAOYSA-N	254.333	4.141	0	1	CIAF	
Clc1ccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)cc1	95591395	FDZMWAFQMOJQFO-RHSMWYFYSA-N	287.790	4.070	0	1	CIAF	
CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)/C=C\c1ccccc1)C2	102481117	ACTRLDZRLKIJEH-WRKNGKJWSA-N	284.399	4.458	0	1	CIAF	
c1ccc(-c2ncc(-c3cnc(-c4ccccc4)[nH]3)cn2)cc1	118617378	FBZLUILMRUPZDN-UHFFFAOYSA-N	298.349	4.201	0	1	CIAF	
CCCCN(Cc1ccccc1)[C@H]1CC2=C(C[C@@H](O)CC2)C1	169328183	OXZNZRAYAJVWJU-PMACEKPBSA-N	299.458	4.293	0	1	CIAF	
C[C@@H]1CC[C@@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3O)C1(C)C	169366330	GQKPWPHLHCHZMJ-IXYRMGKJSA-N	250.426	4.246	0	1	CIAF	
Clc1ccnc2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc12	586885455	UYICNPOHRYTQDR-ZSYFIWHWSA-N	287.794	4.079	0	1	CIAF	
Fc1cc(F)c2[nH]c(CCc3cc4ccccc4o3)nc2c1	586904209	SXSWNOMYILXDPM-UHFFFAOYSA-N	298.292	4.373	0	1	CIAF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3c(C)cccc3[nH]2)n1	587080105	RDZBWTVRRHCMIZ-SNVBAGLBSA-N	288.782	4.359	0	1	CIAF	
CC[C@@H](C)[C@@H]1CCc2nc3cccc4c3c(c21)CC4	587214860	DZQFTNHQNCSWFQ-YPMHNXCESA-N	251.373	4.409	0	1	CIAF	
Clc1cc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2cn1	587965200	PNYHWRPGYHEPLD-UHFFFAOYSA-N	299.805	4.451	0	1	CIAF	
NC(=S)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1	28711906	VTGXCQVBAHHGLK-UHFFFAOYSA-N	296.317	4.028	0	1	CIAF	in-vivo
CC(=O)O[C@@H](C)C/C=C/C=C/C=C/CCCc1cccnc1	34058658	CAVUFRNIBLVNLC-KQTNFRJQSA-N	299.414	4.415	0	1	CIAF	
FC(F)(F)c1cccc(-c2nc3nccc(Cl)c3[nH]2)c1	35297704	QELLNVILFUXQKO-UHFFFAOYSA-N	297.667	4.297	0	1	CIAF	
Cc1ccc(C2=NCCCN=C2c2cccc(Cl)c2)cc1	40380478	WTOGRDMCRFMSEX-UHFFFAOYSA-N	296.801	4.331	0	1	CIAF	
COc1cccc(-c2ccc(C(=O)C(F)(F)F)s2)c1	45284859	JVGPJYGJBWGHIU-UHFFFAOYSA-N	286.274	4.169	0	1	CIAF	
CC(C)=CCN1CC[C@@]2(C)c3cc(F)ccc3C[C@H]1[C@H]2C	100719785	SHBWFWVQWMKEMZ-MDASCCDHSA-N	287.422	4.316	0	1	CIAF	
CCc1ccc(-c2nc3c(F)cccc3[nH]2)cc1CC	586878203	AIRSOKZHBYPZJA-UHFFFAOYSA-N	268.335	4.494	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(C(C)(C)C)nc2[nH]1	586886939	DULDBRAJTWTFSA-HWPZZCPQSA-N	257.381	4.159	0	1	CIAF	
COc1ccc2nc(CSc3ccc(C)cc3C)[nH]c2c1	586965448	XCCCMZAORKNAHT-UHFFFAOYSA-N	298.411	4.481	0	1	CIAF	
Cc1ccc(C)c2[nH]c(/C=C\c3ccsc3)nc12	587025017	DWMQTCFVTKXXFK-WAYWQWQTSA-N	254.358	4.412	0	1	CIAF	
Cc1cc(F)c2nc(-c3cc4c(s3)CCC4)[nH]c2c1	587034646	WQDXRJMIJODGNJ-UHFFFAOYSA-N	272.348	4.228	0	1	CIAF	
CC[C@H](C)n1cc(Cl)c(-c2nc3cc(F)ccc3[nH]2)n1	587080363	PEUTZGWWQKKRBH-QMMMGPOBSA-N	292.745	4.190	0	1	CIAF	
FC(F)[C@@H]1CCc2nc3cccc4c3c(c2CC1)CC4	587210617	SLHJMCHOLILNTE-NSHDSACASA-N	273.326	4.094	0	1	CIAF	
CCc1ccc(Cc2cnc3cccc4c3c2CC4)cc1	587214274	QYINTENSCYJZRL-UHFFFAOYSA-N	273.379	4.487	0	1	CIAF	
CCCc1c(CCCCC(=O)O)nc2cccc3c2c1CC3	587215152	IHCHLDYVQYKEDX-UHFFFAOYSA-N	297.398	4.083	0	1	CIAF	
c1ccc(-c2cccc(Cc3nc4cnccc4[nH]3)c2)cc1	587962195	VIZNWAKNSKQJOQ-UHFFFAOYSA-N	285.350	4.216	0	1	CIAF	
COc1cc2c(c(OC)c1C)CC[C@@H](c1ccccc1)O2	2356308804	ZZDJBNVVWJIFSM-HNNXBMFYSA-N	284.355	4.079	0	1	CIAF	
CC=C1CN(C)[C@H]2Cc3c([nH]c4ccccc34)CC[C@H]1[C@H]2C	2356347551	IXXKGILOHWFLII-AFBRZQFHSA-N	294.442	4.169	0	1	CIAF	
CC(=O)O[C@H]1[C@H]2[C@H](C(C)C)CC[C@@]3(C)[C@H]2CC[C@@]13C	2356640111	PGUZTNNGUYXANF-UYLCUJDWSA-N	264.409	4.037	0	1	CIAF	
CC(=O)OCC1=CC[C@@]2(C)C[C@H]1[C@]1(C)CCC[C@]12C	2356765841	RNPCIAPLYQGCAJ-QZWWFDLISA-N	262.393	4.102	0	1	CIAF	
Oc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1	28564673	MXMPRHRVFXJSFN-UHFFFAOYSA-N	286.334	4.398	0	1	CIAF	in-vivo
Clc1cc2nc(C3=CCCC3)[nH]c2cc1Cl	586883035	FGHILVGLYONQST-UHFFFAOYSA-N	253.132	4.437	0	1	CIAF	
C[N+]1=C(/C=C/Nc2ccccc2)C(C)(C)c2ccccc21	3985831	CUWPYPZFLVWSCO-UHFFFAOYSA-O	277.391	4.318	0	3	CIAF	
CC(C)=CCc1c(O)c(C=O)cc2c1[nH]c1c(O)cccc12	15272365	LITFGIKRRVPXCE-UHFFFAOYSA-N	295.338	4.054	0	1	CIAF	
Cc1ccccc1[C@@H]1CN2CCC[C@H]2c2ccccc21	29229618	GWRZRVKIDUENPU-OALUTQOASA-N	263.384	4.277	0	1	CIAF	
Cc1ccsc1[C@H]1C[C@]12C(=O)Nc1ccc(Cl)cc12	34817123	XQHGQOSHRWDOCE-IAQYHMDHSA-N	289.787	4.087	0	1	CIAF	
Fc1ccc2c(c1)O[C@H](c1ccccc1)C[C@@H]2n1ccnc1	473136612	SSPWEARGNFZGMC-IRXDYDNUSA-N	294.329	4.135	0	1	CIAF	
CC[C@H]1OCCC[C@@H]1c1nc2cc(Cl)c(F)cc2[nH]1	586914608	WUWPGVQGFCFDKN-ISVAXAHUSA-N	282.746	4.028	0	1	CIAF	
Cc1c(F)cc(-c2nc3cccc(C)c3[nH]2)cc1F	587133237	QDMPSGSJTWSJOG-UHFFFAOYSA-N	258.271	4.125	0	1	CIAF	
COc1cc(OC)cc(-c2cc3c4c(cccc4n2)CC3)c1	587212820	CVFNSGXAHQKTGM-UHFFFAOYSA-N	291.350	4.018	0	1	CIAF	
O=C1CC2(C[C@H]3CC[C@@H](C3)C2)Oc2c1ccc1c2CCCC1	587529163	JYBANSYXTJHOIP-KBPBESRZSA-N	296.410	4.480	0	1	CIAF	
CC(C)N(Cc1ccccc1)C(=O)c1ccc2occc2c1	653721397	KRXOSFOBBWNJSP-UHFFFAOYSA-N	293.366	4.484	0	1	CIAF	
Cc1ccc(Cc2ccc(-c3csc(=N)[nH]3)cc2)cc1	1857565615	UROBPTNBHBUGKT-UHFFFAOYSA-N	280.396	4.122	0	1	CIAF	
CC1=C[C@@H]2Oc3cc(C)c(Br)cc3[C@@]2(C)[C@@H]1C	2356795811	MMEXGLZIRBXUQE-WKPIXPDZSA-N	293.204	4.372	0	1	CIAF	
c1ccc(CN[C@@]23CCCC[C@@H]2Cc2ccsc23)cc1	27739487	JMZBULZJXMPEJX-AEFFLSMTSA-N	283.440	4.480	0	1	CIAF	
Cc1ccc(-n2nc3c(c2O)CSc2ccccc2-3)cc1	27899866	WLFSMPXDENUTNL-UHFFFAOYSA-N	294.379	4.159	0	1	CIAF	
NC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1F	28711945	IJERYHSCLRZINL-UHFFFAOYSA-N	298.239	4.002	0	1	CIAF	
COc1ccc2c(c1)CC[C@H](Nc1ccc(Cl)cc1)C2	28865552	QIIPRSIAKMVLBL-INIZCTEOSA-N	287.790	4.318	0	1	CIAF	
CCC[C@H](N)c1nc2ccccc2n1Cc1cccc(F)c1	72118855	PEJZTOUWCNNSEZ-HNNXBMFYSA-N	297.377	4.024	0	1	CIAF	
COc1ccc(OC(=O)c2cc(C)ccc2C(C)C)cc1	84740276	CDHHQZKSDNDLKY-UHFFFAOYSA-N	284.355	4.346	0	1	CIAF	
O=c1c2ccccc2sn1C1CCCCCCC1	143093380	HPWIJWWBQQPLQC-UHFFFAOYSA-N	261.390	4.348	0	1	CIAF	
C[C@@H](SCc1ccccc1)c1nc2cccc(O)c2[nH]1	586963928	SMBCBRRKDXLAKQ-LLVKDONJSA-N	284.384	4.263	0	1	CIAF	
O=C1C[C@H](c2cccc(F)c2)Oc2c1ccc1c2CCCC1	587504760	NIIXBNUQTKQIBN-GOSISDBHSA-N	296.341	4.411	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2c(C)ccnc2[nH]1	587952924	YAPRKKIECBCILD-YUTCNCBUSA-N	287.407	4.313	0	1	CIAF	
O=Cc1cc(Cl)c(Cl)cc1-c1ccccc1	1857601334	DKJLAMIBTUGFRX-UHFFFAOYSA-N	251.112	4.473	0	1	CIAF	
COc1ccc2c(c1)OC(c1ccccc1)=C[C@@H]2C	2356329436	FCXIKGJQVIDAMS-LBPRGKRZSA-N	252.313	4.232	0	1	CIAF	
CCCC=C[C@@]1(CC)C[C@H](CC)C(=CC(=O)OCC)O1	2356815165	CPHKEEJUFQQMOO-YOEHRIQHSA-N	280.408	4.385	0	1	CIAF	
COc1ccc2c(c1)CC[C@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@@H]21	519222	BCWWDWHFBMPLFQ-MJQMVNBJSA-N	284.399	4.120	0	1	CIAF	
c1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)cc1	1502387	ZNEAEMOGRAJFJZ-UHFFFAOYSA-N	271.323	4.292	0	1	CIAF	
c1csc(-c2n[nH]cc2-c2ccnc3ccccc23)c1	12365466	IPYHSGOSLLXUJY-UHFFFAOYSA-N	277.352	4.353	0	1	CIAF	
COc1cc2oc(C)c(-c3ccccc3)c2cc1O	14488324	DGWJMRXLDPVLRI-UHFFFAOYSA-N	254.285	4.122	0	1	CIAF	biogenic,in-vitro
COc1c2ccoc2nc2c3c(ccc12)O[C@@H](C)C3(C)C	14695508	CFPPIGZGZBOIBI-VIFPVBQESA-N	283.327	4.048	0	1	CIAF	biogenic,in-vitro
O=C(Nc1ccc(Sc2ccccc2)cc1)C1CC1	27998636	GVLFDPSCPRPJGZ-UHFFFAOYSA-N	269.369	4.186	0	1	CIAF	
Clc1ccc(-c2nc3cc4cccnc4cc3[nH]2)cc1	73224436	FGMWKCWWJBAXJS-UHFFFAOYSA-N	279.730	4.432	0	1	CIAF	
CC(C)C[C@@H](C)C[C@H](C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C	169622441	CFHHQGFWTMEJQN-XLWJZTARSA-N	254.414	4.283	0	1	CIAF	
COc1ccc2[nH]cc(Cc3cc4ccccc4[nH]3)c2c1	196040611	XKHNUOWONZJDIJ-UHFFFAOYSA-N	276.339	4.249	0	1	CIAF	
CCc1ccc(-c2nc3c(OC)cccc3[nH]2)cc1CC	586878823	JZFFOLCMFJCXSX-UHFFFAOYSA-N	280.371	4.363	0	1	CIAF	
COc1cc2nc(-c3ccoc3C3CC3)[nH]c2cc1Cl	586901485	LFTOMCNSMGSHGG-UHFFFAOYSA-N	288.734	4.362	0	1	CIAF	
Cc1cccc2nc(Cc3csc(-c4ccco4)n3)[nH]c12	587017685	PFBIXJZGCSHOCW-UHFFFAOYSA-N	295.367	4.179	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@H]3Cc4ccccc4S3)nc2c1	587043185	QIKQSDBBHZOZPY-CQSZACIVSA-N	284.359	4.400	0	1	CIAF	
Oc1cccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c12	587110335	ZRYIBERHSYRQKC-UHFFFAOYSA-N	296.223	4.093	0	1	CIAF	
Cc1ccc(/C=C/c2nc3ccccc3[nH]2)cc1F	587146280	HFGZGRQSFPZAGX-CMDGGOBGSA-N	252.292	4.181	0	1	CIAF	
Cc1nscc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587539920	YPIPUVWFLZHSOU-INIZCTEOSA-N	299.395	4.037	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2cc(F)cnc2[nH]1	587966349	CRGFUVKBMREJJJ-YRNVUSSQSA-N	259.328	4.247	0	1	CIAF	
CC(=O)OCC(C)=CCC[C@@H](C)c1ccc(C)cc1	2356581134	MGCGLWILILAXQZ-OAHLLOKOSA-N	260.377	4.388	0	1	CIAF	
O[C@H](c1ccccc1)c1nc(/C=C/c2ccccc2)cs1	61929412	FAKLITPSXXBPDC-FMQWLBJXSA-N	293.391	4.395	0	3	CIAF	
COC(=O)c1cc(CC(C)C)c2c(c1)[nH]c1ccccc12	1632191	GEBFDDFMAUTQHN-UHFFFAOYSA-N	281.355	4.306	0	1	CIAF	
Cc1nc2cc(Nc3ccccc3C(=O)O)ccc2s1	5579913	AENXQGKMTSDDTE-UHFFFAOYSA-N	284.340	4.047	0	1	CIAF	
CS[C@@]1(C)C[C@H]2[C@@H](C[C@@H]1N1CCCCC1)C2(C)C	17220776	ATUFQGIVQRQCFZ-HOSILWTGSA-N	267.482	4.029	0	1	CIAF	
CCC[C@@H]1[C@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2C	100812632	QCRUGFCHRLZVTK-ZJPYXAASSA-N	257.421	4.361	0	1	CIAF	
COC(=O)c1ccc(NCc2ccc(C(C)(C)C)cc2)cc1	169343942	MMVDZOSUXOQDBT-UHFFFAOYSA-N	297.398	4.383	0	1	CIAF	
CN(C)[C@@H]1CCc2[nH]c3c(-c4ccccc4)cccc3c2C1	169346200	XUUZEGJLMNOABE-OAHLLOKOSA-N	290.410	4.254	0	1	CIAF	
O=C(c1cc(F)c(F)c(F)c1F)c1coc2ccccc12	587280890	HBNGWDDWQUFOAI-UHFFFAOYSA-N	294.203	4.220	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccn(C)n3)c(C)c2c1	587642910	PXKPYRIJMLGOSE-LLVKDONJSA-N	267.376	4.390	0	1	CIAF	
Brc1cccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12	587967835	TXIYSMIMVQHJTO-IVZWLZJFSA-N	289.176	4.005	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2cc3c(cc2[nH]1)OCCO3	587968764	SXYZFXIJNLECKF-LCYFTJDESA-N	298.386	4.484	0	1	CIAF	
CC1=C2C[C@@]3(CN4CC4)CC[C@@H](C)[C@@]2(CC1)C3(C)C	2356355457	UNGWAEPFVOUKFS-ZTFGCOKTSA-N	259.437	4.245	0	1	CIAF	
CC(=O)c1ccc(/C=C/c2ccc(C(C)=O)cc2)cc1	12649687	JOYWKYJBQZBXHD-ONEGZZNKSA-N	264.324	4.262	0	1	CIAF	
CCNCCS[C@H]1Cc2ccccc2Oc2ccccc21	27558187	UVEYXVMGFQASEJ-SFHVURJKSA-N	299.439	4.419	0	1	CIAF	
Cc1ccc(C23C[C@@H]4C[C@@H](C2)CC([C@@H](C)N)(C4)C3)cc1C	101982102	OUCDHLGWYZOVEX-PQLJQCGPSA-N	283.459	4.489	0	1	CIAF	
COc1c2ccsc2c(OC)c2c(OC)cccc12	299835327	YKQUVEPEVFJUIE-UHFFFAOYSA-N	274.341	4.080	0	1	CIAF	
CSCC(C)(C)c1nc2cccc(C(F)(F)F)c2[nH]1	586969398	RCSFZGUUFWAYAA-UHFFFAOYSA-N	288.338	4.222	0	1	CIAF	
CCc1ccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2c1	587162294	IYXSUZIYUUIQTE-UHFFFAOYSA-N	296.345	4.080	0	1	CIAF	
COc1ccc2c(c1)CCc1c-2nc2cccc3c2c1CC3	587213566	JFMHOWRUURHHLZ-UHFFFAOYSA-N	287.362	4.108	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](CC[C@H]1C[C@H]3CC[C@H]1C3)O2	587406848	WIXMFWIEMNEKMW-ZQDZILKHSA-N	299.414	4.127	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2ccc(CO)cc2[nH]1	587969502	YHTKBYRPWNKKII-UKTHLTGXSA-N	270.376	4.205	0	1	CIAF	
CNC[C@@H]1[C@@H](c2ccc3cc(OC)ccc3c2)[C@H]2CC[C@@H]1C2	13553224	RPEDEMBGNMELBV-LQJIQPLVSA-N	295.426	4.198	0	1	CIAF	
Clc1ccc2c(c1)C=C(/C=C/c1cccnc1)CO2	103232353	QADPYRVMHSBFGR-ONEGZZNKSA-N	269.731	4.224	0	1	CIAF	
O=N/C=C1/N(Cc2ccccc2)C=CN1c1ccc(F)cc1	377848812	VOUGEJBXKNVGCP-ATVHPVEESA-N	295.317	4.184	0	1	CIAF	
Cc1cc(C)c2nc(-c3ccc(CN=O)cc3)[nH]c2c1	587190500	PAXYGHUBQCEISM-UHFFFAOYSA-N	265.316	4.113	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC(C)(C)C[C@@H]1C)O2	587406589	SPOVAPXQWBWHQZ-SGTLLEGYSA-N	287.403	4.127	0	1	CIAF	
COc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cn1	587922553	FCILNLUAMYWPCH-UHFFFAOYSA-N	286.331	4.020	0	1	CIAF	
Cc1cccc([C@@H]2c3c(F)cccc3C[C@H]3CCCN32)c1	963108502	PFLZCOFVCQTVGG-VQIMIIECSA-N	281.374	4.244	0	1	CIAF	
CC(=O)[C@@H](C)C[C@@H](C)C=CCCC=C(C)CCC(=O)O	2356751746	LLXODWJRLDBRID-GJZGRUSLSA-N	280.408	4.385	0	1	CIAF	
c1ccc(CNc2ccc3[nH]c4cnccc4c3c2)cc1	13223121	QLFFRGDGVGTTAT-UHFFFAOYSA-N	273.339	4.328	0	1	CIAF	in-vivo
CCCCC[C@@H](O)c1cccc(OCc2ccncc2)c1	25985245	YZENBSRKNSNQOW-GOSISDBHSA-N	285.387	4.274	0	1	CIAF	
CCC1=C[C@H]2Cc3nc4oc(C5CC5)nc4c(N)c3[C@@H](C1)C2	45314841	NZACCWNTPPQGKU-PWSUYJOCSA-N	295.386	4.069	0	1	CIAF	
COc1ccc(NCc2coc(-c3ccc(F)cc3)n2)cc1	72142365	ICIZESGIWVFPKA-UHFFFAOYSA-N	298.317	4.101	0	1	CIAF	
O=C(O)c1c(O)cccc1/C=C/c1ccc2ccccc2c1	95589614	NWPMAAFXGSRHJQ-PKNBQFBNSA-N	290.318	4.414	0	1	CIAF	
CNC[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccc2cc(OC)ccc2c1	100966456	RPEDEMBGNMELBV-UHMOLFJZSA-N	295.426	4.198	0	1	CIAF	
C[C@@H]1CN2C[C@H]3CC[C@H]4CCc5ccc6c(c54)[C@@]3(C)[C@H]2C[C@@H]61	141431987	FRNKVSPOMBSICI-GFIDMXBQSA-N	293.454	4.205	0	1	CIAF	
Fc1ccc2[nH]c(-c3cc(-c4ccccc4)ccn3)nc2c1	299835727	MNNZVNPYGSLVIH-UHFFFAOYSA-N	289.313	4.431	0	1	CIAF	
Cc1oc2c(c1C)-c1nc3cccc4c3c(c1CC2)CC4	587215088	AQCHYEIMIYBXPI-UHFFFAOYSA-N	275.351	4.309	0	1	CIAF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc4c(cc3[nH]2)OCO4)C1	587968869	GWKCCTUCOYXOLR-GHMZBOCLSA-N	286.375	4.221	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12C[C@H]1CC[C@H]2C1	963242892	QNYDIQWGEGZMTO-YEWFCNIMSA-N	269.432	4.359	0	1	CIAF	
CC1(C)[C@@H]2CC=C(COc3ccc4ccc(=O)oc4c3)[C@H]1C2	1772651096	SEMYFPULHDZFQP-GDBMZVCRSA-N	296.366	4.164	0	1	CIAF	
Clc1ccc(/C(=C\c2ccccc2)Cn2ccnn2)cc1	1857567441	FSGDAGLVDVZJRO-VBKFSLOCSA-N	295.773	4.172	0	1	CIAF	
F[C@H]1CCNC[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12	13862736	QAMSRCBRYCCTDQ-HOTGVXAUSA-N	294.373	4.250	0	1	CIAF	
Oc1ccc2c(c1)[C@@H]1CCCN(Cc3ccccc3)[C@H]1CC2	26272190	FGDCKQKSBUNQIJ-ICSRJNTNSA-N	293.410	4.087	0	1	CIAF	
CNC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1ccc2cc(OC)ccc2c1	26964019	RPEDEMBGNMELBV-RKOGWWSCSA-N	295.426	4.198	0	1	CIAF	
CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCCC1	66136530	CLQNHTVQVGGNMJ-UHFFFAOYSA-N	272.219	4.367	0	1	CIAF	
CCN(CCc1c[nH]c2ccccc12)CCC(C)C	71332406	UGOCOGWFUOEWOV-UHFFFAOYSA-N	258.409	4.078	0	1	CIAF	
CCC(CC)Nc1cc(-c2cc(F)ccc2F)ncn1	82160871	QZQBGESVWKIBRD-UHFFFAOYSA-N	277.318	4.022	0	1	CIAF	
Cc1ccc([C@@H]2C[C@H]3CC[C@H]([C@H]2c2cc(C)no2)N3C)cc1	100773390	JWOFBAPJYPWTNI-NTDBWNAOSA-N	296.414	4.025	0	1	CIAF	
CC[C@]12C[C@@H]3C[C@@](N)(C1)C[C@@](c1ccccc1)(C3)C2	100801923	KMRHMPLKDOCESH-DZOHQFGASA-N	255.405	4.016	0	1	CIAF	
Cc1ccc(-c2ccc3c(C=O)c(O)ccc3c2)cc1F	169699696	CYKBEOPQGLQUKM-UHFFFAOYSA-N	280.298	4.472	0	1	CIAF	
COc1ccc([C@@H]2CC[C@H](c3ccccc3)O2)cc1OC	212989618	SMHFGWYBNDQVBK-CVEARBPZSA-N	284.355	4.297	0	1	CIAF	
O=C(CCCCCOc1ccc2ccccc2c1)NC1CC1	473247756	HGEWULDSRVJHHZ-UHFFFAOYSA-N	297.398	4.058	0	1	CIAF	
Fc1cc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2cc1F	586887464	IKPOHSGUXDQLKM-XIKOKIGWSA-N	296.320	4.213	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccnn3C)c(C)c2c1	587641837	HUBSDSFRUSAZIY-LLVKDONJSA-N	267.376	4.390	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(-c3nc(C)no3)c2c1	587644530	ZCZKUFWCUXMFTK-VIFPVBQESA-N	269.348	4.348	0	1	CIAF	
Cc1c(Cl)ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12	587967389	OIZGFNUHKJVIIT-HBNTYKKESA-N	258.752	4.204	0	1	CIAF	
C/C(=C/c1nc2ccc(O)cc2[nH]1)C1CCCCC1	587969231	WYSLQWUQZVBTBM-LUAWRHEFSA-N	256.349	4.252	0	1	CIAF	
C(=C/c1cccc2ccccc12)\c1nc2cnccc2[nH]1	587969385	RVPJYLPXXGJAHN-CMDGGOBGSA-N	271.323	4.282	0	1	CIAF	
C[C@]1(CC2CC2)NCCc2c(Cl)cc(Cl)cc21	963106353	KYGNLKFUYPVULT-CQSZACIVSA-N	270.203	4.154	0	1	CIAF	
CCCCCC[C@@H]1c2nc(=N)[nH]c3c2[C@H](CC3)C[C@H]1C	2356738513	SJIJEEMIIPTZPK-UPJWGTAASA-N	273.424	4.013	0	1	CIAF	
O=c1c2cc(C(F)(F)F)ccc2sn1-c1ccccc1	61945374	SVRPCKORFHWVIP-UHFFFAOYSA-N	295.285	4.071	0	3	CIAF	
Cc1nc(-c2cc(C(C)(C)C)c3c(c2)C(C)(C)CO3)no1	22608	RIMRHNHNNVJZHM-UHFFFAOYSA-N	286.375	4.013	0	1	CIAF	
Cc1ccccc1-c1cc2cc([N+](=O)[O-])ccc2[nH]1	1518971	KISQVXOQTARTQP-UHFFFAOYSA-N	252.273	4.052	0	1	CIAF	
CC(C)=CCN1CC[C@@]2(C)c3ccccc3C[C@@H]1[C@@H]2C	13742435	LVXVKULGFQUGIV-KFKAGJAMSA-N	269.432	4.177	0	1	CIAF	
COc1cc(CCc2ccccc2)cc2c1[C@H]1C[C@@]1(C)CO2	14685069	DWXZSPSLFBWBDF-UZLBHIALSA-N	294.394	4.366	0	1	CIAF	
Cc1ccc(Oc2ccc(Cl)cc2C)c(CC(=O)O)c1	28765562	LMHFEMLCPUYUKT-UHFFFAOYSA-N	290.746	4.376	0	1	CIAF	
Cc1cc(Oc2ccc(Cl)cc2C)c(CN(C)C)cn1	29046200	CTPBZYGSXVZQMN-UHFFFAOYSA-N	290.794	4.206	0	1	CIAF	
CN(C)Cc1ccccc1Oc1ccccc1Cl	29129918	ZPMMCRKQYUFTEM-UHFFFAOYSA-N	261.752	4.194	0	1	CIAF	
Fc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CCC3	35618670	WOCPBZXSRSVOTG-UHFFFAOYSA-N	294.373	4.255	0	1	CIAF	
Oc1ccc(-c2cccc(-c3cc(O)cc(O)c3)c2)cc1	38213443	LJGAJDBWKXSBGO-UHFFFAOYSA-N	278.307	4.137	0	1	CIAF	
Clc1ccc(Sc2ccnc(-c3cccnc3)n2)cc1	40564978	PQMSEAQCSMJNQF-UHFFFAOYSA-N	299.786	4.343	0	1	CIAF	
C[C@@H](CO)[C@H]1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@H]13	59778700	NEAZCCULCHXYSI-GLRLOKQVSA-N	264.453	4.494	0	1	CIAF	in-vitro
CC(C)=CCN1CC[C@@]2(C)c3ccccc3C[C@H]1[C@H]2C	100719721	LVXVKULGFQUGIV-AYOQOUSVSA-N	269.432	4.177	0	1	CIAF	
CNC[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccc2ccccc2c1	100966520	PORDAYLSLHLTRQ-KANFNMMFSA-N	265.400	4.189	0	1	CIAF	
Cc1ccc(C)c([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1	142545778	YPFCBGJYYLLPOD-YVEFUNNKSA-N	258.361	4.002	0	1	CIAF	
Cc1ccc(-c2cnc(NC(=O)c3ccccc3)s2)cc1	207443492	FPMJQKLLUPDCAR-UHFFFAOYSA-N	294.379	4.371	0	1	CIAF	
O=C1CCC[C@@H](c2nc3cc4ccccc4cc3[nH]2)CC1	586886320	PBXWKOIWYHQZSR-GFCCVEGCSA-N	278.355	4.333	0	1	CIAF	
Cc1cnc(Cl)c2[nH]c(-c3cc(S)ccc3F)nc12	587140086	BNQRQLXXVWEFSW-UHFFFAOYSA-N	293.754	4.015	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H](C)c1ccccc1)O2	587404383	XEQJPJOWYKTOAA-ORAYPTAESA-N	295.382	4.105	0	1	CIAF	
CCCC[C@H](CC)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446551	YZGXSRSYJVBWHW-UCMVZMLTSA-N	288.387	4.028	0	1	CIAF	
CC(C)(C)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587526019	URPBVYJFOCKASV-SFHVURJKSA-N	272.388	4.335	0	1	CIAF	
Nc1cc(-c2ccc(F)cc2)c2oc(-c3ccco3)nc2c1	1857764722	IBAJCVMAMMSXAJ-UHFFFAOYSA-N	294.285	4.476	0	1	CIAF	
CCCC=C[C@]1(CC)C[C@@H](CC)C(=CC(=O)OCC)O1	2356815163	CPHKEEJUFQQMOO-RHSMWYFYSA-N	280.408	4.385	0	1	CIAF	
CCCNC(=O)c1oc2ccc3c(c2c1C)C=CC(C)(C)O3	6768112	MVNCCSOLZDARQR-UHFFFAOYSA-N	299.370	4.065	0	3	CIAF	
Cc1ccc([C@@H]2c3cc(O)ccc3[C@@H]3[C@H]2CCCN3C)cc1	2017631	SPIAGQKDAKNOMM-YSIASYRMSA-N	293.410	4.229	0	1	CIAF	
C[C@@H](c1ccccc1)c1cccc([C@@H](C)C(=O)O)c1	13646223	WHCCIVDFHWZGFN-QWHCGFSZSA-N	254.329	4.027	0	1	CIAF	in-vivo
CCCN(CCC)C[C@@H]1CCc2ccc3[nH]ccc3c2C1	13741776	KCNLBXIMJJIDHU-OAHLLOKOSA-N	284.447	4.395	0	1	CIAF	
CC(C)Oc1ccc2c(c1)[C@]13CCCC[C@H]1[C@H](C2)N(C)CC3	27410323	ZLJPTHIRPRJHFG-IHPCNDPISA-N	299.458	4.162	0	1	CIAF	
COc1ccc(Cc2ccccc2C2CCN(C)CC2)cc1	39244732	MNENYVZDZCATHR-UHFFFAOYSA-N	295.426	4.095	0	1	CIAF	
C[C@H]1CCCN(Cc2coc(-c3ccccc3Cl)n2)C1	64399342	LASVIRWCDNEXFY-LBPRGKRZSA-N	290.794	4.227	0	1	CIAF	
CC1(C)CCc2c(Cl)c(O)c(Cl)c(Cl)c2O1	84668365	OPBDONAYLHFDOO-UHFFFAOYSA-N	281.566	4.456	0	1	CIAF	
FC1=CC[C@H]2C(=C1)[C@@H]1c3cc(F)ccc3C[C@@H]2N2CCC[C@@H]12	101970431	VXCWNEXLEQTYFT-QZHFEQFPSA-N	299.364	4.112	0	1	CIAF	
Fc1cccc(F)c1C1=N[C@H](c2ccc(Cl)cc2)CO1	103283147	XENVILFVOZKXQD-ZDUSSCGKSA-N	293.700	4.136	0	1	CIAF	
COc1c2occ(C)c2c(C=O)c2cccc(C)c12	196195038	NXQFXDMSAJSIQJ-UHFFFAOYSA-N	254.285	4.024	0	1	CIAF	
Cc1ccc(-c2cc3cccc(C)c3oc2=O)cc1	200482319	HPKMVGQGAIWEID-UHFFFAOYSA-N	250.297	4.077	0	1	CIAF	
c1cc(-c2ccsc2)cc(-c2nc3cccnc3[nH]2)c1	587026814	JUKMDMUJXYFRET-UHFFFAOYSA-N	277.352	4.353	0	1	CIAF	
CCc1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1	587079939	IVGHIRDBBCYZLU-INIZCTEOSA-N	298.773	4.455	0	1	CIAF	
Cc1cc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2cc1F	587084111	GOINWTSNYNVHKA-UHFFFAOYSA-N	296.132	4.379	0	1	CIAF	
CC[C@H](Oc1ccccc1F)c1nc2cccc(F)c2[nH]1	587154645	GGYRLVQXRBAXLK-ZDUSSCGKSA-N	288.297	4.371	0	1	CIAF	
CCC[C@@H](c1nc2ccc(C(=O)OCC)cc2[nH]1)C(C)C	587956565	SWKSRMNWVUTVSH-CYBMUJFWSA-N	288.391	4.279	0	1	CIAF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC(=O)[C@]1(C)CCC(=O)O	2356324130	GTKVZLUPHRHIRN-LDDOYCOJSA-N	294.435	4.321	0	1	CIAF	
CCC[C@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1	35090382	OICPVJMMZDEJMO-CABCVRRESA-N	251.801	4.366	0	1	CIAF	in-vivo
CC(=O)Oc1c(C)c(C)nc2c(F)cc(C(C)(C)C)cc12	35962136	LWLJEQHTPVPKSJ-UHFFFAOYSA-N	289.350	4.214	0	1	CIAF	in-vitro
NCCCCCCNc1c2c(nc3ccccc13)CCCC2	35994946	VDSDQAGBQNPBFH-UHFFFAOYSA-N	297.446	4.045	0	1	CIAF	
c1cc2c(cc1OCCCCCN1CCCC1)CCCC2	36488957	IRJUGYWAVHUUBC-UHFFFAOYSA-N	287.447	4.210	0	1	CIAF	
CC(C)c1ccc(CCCC(=O)Nc2ccc(O)cc2)cc1	72108928	LJXXUQRCGWRVLX-UHFFFAOYSA-N	297.398	4.477	0	1	CIAF	
CC/C(=C\CC/C(C)=C/C(=O)O)CC[C@H]1OC1(C)C	238738413	XRIDNVWSGSNZKN-GDFAELGLSA-N	266.381	4.092	0	1	CIAF	
CC[C@H]1OCCC[C@H]1c1nc2ccc3nc(C)ccc3c2[nH]1	586912381	OJBFXSGWZTUFPI-CZUORRHYSA-N	295.386	4.092	0	1	CIAF	
CC1(C)C[C@H]1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587524656	PMJWCJOAVUDQKY-APWZRJJASA-N	284.399	4.335	0	1	CIAF	
CC[C@H]1Cc2c([nH]c3ccccc23)C2(C[C@H]3CC[C@@H](C3)C2)N1	962945731	KFVSXIRKCJRDGC-KKUMJFAQSA-N	294.442	4.498	0	1	CIAF	
COc1cc2c(c(OC)c1C)CC[C@H](c1ccccc1)O2	2356308805	ZZDJBNVVWJIFSM-OAHLLOKOSA-N	284.355	4.079	0	1	CIAF	
CCOC(=O)c1[nH]c2ccccc2c1Sc1ccccc1	3654309	QLGKDEPKENNHHT-UHFFFAOYSA-N	297.379	4.496	0	1	CIAF	
CCc1nc(-c2ccc(Cl)cc2)n(-c2ccccc2)n1	13561272	VRRCRDQBKHDAAN-UHFFFAOYSA-N	283.762	4.150	0	1	CIAF	
CC[C@H](C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1	13682188	DZULEPZTNHLZTO-CYBMUJFWSA-N	286.202	4.051	0	1	CIAF	
C[C@H]1CCc2ccccc2[C@@H]1Nc1nc2ccccc2[nH]1	35905358	GHOVHQYWZYSKQQ-YVEFUNNKSA-N	277.371	4.298	0	1	CIAF	
Fc1ccc2[nH]cc([C@@H]3CC[C@H](N4CCCC4)C3)c2c1	38778624	XUQVICPWJMOKDT-OCCSQVGLSA-N	272.367	4.039	0	1	CIAF	
Fc1cccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c12	587081128	SUTQNYBYLGSRNT-CYBMUJFWSA-N	288.709	4.032	0	1	CIAF	
CCc1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1	587085039	XEEYFEAGHZNYOD-UHFFFAOYSA-N	292.169	4.494	0	1	CIAF	
COc1cccc([C@@H](C)Cc2nc3cc(C)c(F)cc3[nH]2)c1	587933229	ZZJNJLNCRJXDKW-NSHDSACASA-N	298.361	4.365	0	1	CIAF	
CCCc1c(C)nc2c3ccccc3oc(=S)n12	1911578806	OEWGFBGGWFYYNM-UHFFFAOYSA-N	258.346	4.071	0	1	CIAF	
Cc1c(F)cccc1O[C@H](c1ccccc1)C1CCNCC1	13530942	IIHYGWAEWFAWJN-LJQANCHMSA-N	299.389	4.254	0	1	CIAF	
O=C(O)Cc1ccc2c(c1)C=Cc1ccc(Cl)cc1O2	26008518	PHDDTDDCEINEAG-UHFFFAOYSA-N	286.714	4.243	0	1	CIAF	
C[C@]12CC[C@H]3[C@@H](CC(=O)C4=CCCC[C@@]43C)[C@@H]1CCC2=O	38602059	JISJLOKIFQHNNQ-IEVKOWOJSA-N	286.415	4.087	0	1	CIAF	
CN(C)c1ccc(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)cc1	64549041	KLTAZZXZTVKTAO-IAGOWNOFSA-N	299.801	4.392	0	1	CIAF	
Cc1ccccc1-c1nc(CN(C)Cc2ccccc2)co1	72100917	WMTQFPYIFXBEPQ-UHFFFAOYSA-N	292.382	4.282	0	1	CIAF	
O=C(O)/C=C/c1cccc(Nc2ccc3ccccc3n2)c1	72107658	YFDCYNHXEICXDU-DHZHZOJOSA-N	290.322	4.076	0	1	CIAF	
CC(C)Oc1cc(-c2ccc(O)cc2O)nc2ccccc12	73280163	YCRHTMHTTLGSNI-UHFFFAOYSA-N	295.338	4.100	0	1	CIAF	
CCCO/C(O)=C1\Sc2cc(C)ccc2N=C1C	104095449	ZPMYIAWCLPRMTH-YPKPFQOOSA-N	263.362	4.347	0	1	CIAF	
CCCCOc1cccc2cc(C)c(C(C)=O)c(O)c12	169343687	ILOWHLUHSVSGLP-UHFFFAOYSA-N	272.344	4.235	0	1	CIAF	
CCCCOc1c(C(C)=O)c(C)cc2cccc(O)c12	169343688	VDWYKGSOKYTVKP-UHFFFAOYSA-N	272.344	4.235	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3)nc2c1	587162399	WQULCFRWUYBWKK-OLZOCXBDSA-N	284.309	4.421	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc3ccoc13)O2	587411816	KQEQVAXNRXZZEH-INIZCTEOSA-N	293.322	4.030	0	1	CIAF	
Cc1cc(C)cc(OCc2nc3cc(F)c(F)cc3[nH]2)c1	587564224	GOAAUJNAFUSSEU-UHFFFAOYSA-N	288.297	4.037	0	1	CIAF	
O=C(CCc1cccc(Cl)c1)c1nc2ccccc2[nH]1	653738049	HKXZWJTZKOPATA-UHFFFAOYSA-N	284.746	4.032	0	1	CIAF	
Cc1cc(C)c2[nH]c(C(=O)NC3CCCCCC3)cc2c1	1772615743	VUQWBAAKXLSXQP-UHFFFAOYSA-N	284.403	4.237	0	1	CIAF	
CCCC[C@@H](CC)COc1cccc(-c2nnc(O)o2)c1	1857762592	SXJAEMVSRDFJMT-GFCCVEGCSA-N	290.363	4.037	0	1	CIAF	
C=Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12	254095536	BFKMKTXWLSOMEF-DBSUQTKJSA-N	298.426	4.252	0	3	CIAF	
COc1cc(Cl)c2c(c1)NCCc1ccccc1O2	26386802	IJWYILKQTBFFOM-UHFFFAOYSA-N	275.735	4.109	0	1	CIAF	
Cc1cc(C)cc(-c2ccc(C(C)(C)C(=O)O)cc2O)c1	28822091	PWIPXOFDSUFNJQ-UHFFFAOYSA-N	284.355	4.038	0	1	CIAF	
CCN(CC)C[C@H]1C[C@H]1c1cccc2ccccc12	28960281	IEQWDRKPIYMURI-CRAIPNDOSA-N	253.389	4.285	0	1	CIAF	
CN(C)[C@H]1C[C@@H](c2ccc(Cl)cc2)c2ccccc21	29479696	ZJFAPZUPMLSMHT-IRXDYDNUSA-N	271.791	4.478	0	1	CIAF	
CCCCOc1ccc(C2CCN(CCC)CC2)cc1	84652116	SWWDBQCPSWMYHZ-UHFFFAOYSA-N	275.436	4.455	0	1	CIAF	
CCCN1CCC(c2ccc3ccccc3c2)CC1	95561318	JPFBKWSBTOFTQU-UHFFFAOYSA-N	253.389	4.429	0	1	CIAF	
CCCCc1ccc2c(c1)[C@@]1(C)N[C@H](C2)c2ccccc21	100649051	OFVPAIJJJWAAHK-UXHICEINSA-N	277.411	4.493	0	1	CIAF	
CCC1=C[C@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2	100869853	XDJOJDHEYDJBLQ-VXGBXAGGSA-N	282.362	4.342	0	1	CIAF	
Fc1cccc(Nc2ccnc3cc(F)ccc23)c1	205390578	TYQHBKFYVWPPFI-UHFFFAOYSA-N	256.255	4.257	0	1	CIAF	
C=Cc1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1	586881465	MJMANGZVHKDPRY-UHFFFAOYSA-N	292.338	4.034	0	1	CIAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(C)cc(F)c3[nH]2)cc1	586889626	MHUYGVKIJJOCDH-YVEFUNNKSA-N	298.361	4.156	0	1	CIAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc3ccccc3cc2[nH]1	586911854	MQZAKCAQGDBPTI-YOEHRIQHSA-N	280.371	4.389	0	1	CIAF	
Clc1[nH]c2ccccc2c1-c1nc2ccccc2[nH]1	587086649	BRQSMPPAPACENI-UHFFFAOYSA-N	267.719	4.365	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccc(C)c1)CC2=O	587484506	SKAWWZGHWXTXRS-GOSISDBHSA-N	296.366	4.360	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H]([C@H]1CC=CCC1)CC2=O	587486110	WYUPRWHZRWZKHE-YVEFUNNKSA-N	286.371	4.035	0	1	CIAF	
Cc1ccc(OCc2nc3ccc4c(c3[nH]2)CCCC4)cc1	587565379	FGOYDGVLMPRXAL-UHFFFAOYSA-N	292.382	4.329	0	1	CIAF	
O=C(c1c(-c2ccco2)[nH]c2cc(F)ccc12)C(F)(F)F	587633341	AQRYBZCEIRGSHG-UHFFFAOYSA-N	297.207	4.312	0	1	CIAF	
CN(C/C=C/c1ccccc1)Cc1cccc2cc[nH]c12	1144717479	TWPYQUAEGWPWCP-RMKNXTFCSA-N	276.383	4.313	0	1	CIAF	
CCC[C@H]1CCc2[nH]c3cc(Cl)ccc3c(=N)c2C1	1772633319	SFWHBURDUOAOTO-JTQLQIEISA-N	274.795	4.206	0	1	CIAF	
CC(=O)O[C@H]1C2=C(C)CC[C@@]23[C@H](C)CC[C@H]1C3(C)C	2356558715	JQFQGVTYFRYCHV-WBMRYOJMSA-N	262.393	4.101	0	1	CIAF	
CCCCCCC(=O)CCC=CC=CC(=O)NCC(C)C	2356677385	AMCKSJIHLFXIIZ-UHFFFAOYSA-N	293.451	4.191	0	1	CIAF	
CCCN1C(=O)c2cc(N)ccc2Oc2c(C)cc(C)cc21	5838785	VXIIPVAPMQWOOB-UHFFFAOYSA-N	296.370	4.048	0	1	CIAF	
CC1(C)C=Cc2c(c(C=O)cc3c2[nH]c2ccccc23)O1	14611160	UBTAPPWQYRWQOH-UHFFFAOYSA-N	277.323	4.318	0	1	CIAF	endogenous,in-man
CCCCN1CC[C@@H](C2C3CC4CC(C3)CC2C4)C1	26271869	PCNHTAACIAUXRN-NGBNYADNSA-N	261.453	4.181	0	1	CIAF	
COc1cc2c(cc1C)C=C[C@@H]1C(C)(C)[C@H](O)CC[C@@]21C	103227557	VOAVINJXKSDKJS-LMMKCTJWSA-N	286.415	4.085	0	1	CIAF	
C[C@@]12c3ccccc3[C@@H]([C@@H]3CCC[C@@H]31)N1CCCC[C@@H]12	169359304	PYEGEVOUDUTFPP-LZBKUMLDSA-N	267.416	4.283	0	1	CIAF	
Fc1cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1F	586886011	YOJGEKMLMGNKBD-NOTQWWDFSA-N	288.341	4.309	0	1	CIAF	
CCc1ccc2nc(/C=C/c3ccsc3)[nH]c2c1	587025589	LOTNPZYEXKJNAJ-GQCTYLIASA-N	254.358	4.357	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@H](C)c3ccc(N(C)C)cc3)nc2c1	587196350	SYFONBIMUVDJEL-GFCCVEGCSA-N	297.377	4.228	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@](C)(C(C)C)C1)O2	587410245	ZBLYNOIIMKUZFG-ZWKOTPCHSA-N	287.403	4.127	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](CCC)(C1CC1)CC2=O	587489517	PBZFASNGVBRXQS-GOSISDBHSA-N	288.387	4.259	0	1	CIAF	
Cc1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1	587962736	ZVEPWBKGCAVQGZ-GJZGRUSLSA-N	262.356	4.218	0	1	CIAF	
CC[C@H]1OC(=O)[C@H]1CCCc1ccc2ccccc2c1	1857535188	MTJAPOMNTIENFT-DLBZAZTESA-N	268.356	4.114	0	1	CIAF	
CC1(C)O[C@@]2([C@H]3CCCC4(CCCC4)C3)CC[C@H]1[C@@H](N)C2	2356537621	ZDWHBHMQGDULJZ-FPXQBCRKSA-N	291.479	4.412	0	1	CIAF	
CCCc1cccc(C(=O)c2ccc(Cl)cc2)c1O	28760536	NYIGXQMZIRVMDZ-UHFFFAOYSA-N	274.747	4.229	0	1	CIAF	
CC(C)=CCC/C(C)=C/[C@@H]1ON=C(c2ccco2)O1	72116568	HQCSKLJPGBMBJU-WONIAPNHSA-N	261.321	4.007	0	1	CIAF	
COc1ccc(NCc2coc(-c3cccs3)n2)cc1	72185289	MVVGUFRFJQUQRO-UHFFFAOYSA-N	286.356	4.024	0	1	CIAF	
CCCCCC(=O)N(C)c1nc(-c2ccccc2)cs1	95584504	UWGRACMPZVHWEO-UHFFFAOYSA-N	288.416	4.353	0	1	CIAF	
C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21	145622475	YUWICAWRFGMTPC-QTEIULIJSA-N	284.399	4.378	0	1	CIAF	
ClC(Cl)(Cl)c1nc2ccccc2n2cccc12	169348639	VOVOGAPZRZOCLA-UHFFFAOYSA-N	285.561	4.314	0	1	CIAF	
Cc1c(Cl)ccc2nc([C@@H]3CCCC(=O)CC3)[nH]c12	586885110	XHWYKRBRTNRQCB-SNVBAGLBSA-N	276.767	4.142	0	1	CIAF	
CCCc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587205845	GHPXSPQBMYTLQI-UHFFFAOYSA-N	273.335	4.399	0	1	CIAF	
FC(F)(F)[C@@H]1CCc2c(nc3cccc4c3c2CC4)C1	587210212	JYNGSLVXLSKTFW-SNVBAGLBSA-N	277.289	4.001	0	1	CIAF	
C[C@@]1(C2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587527432	VWVUEIZAWOSGBU-SFHVURJKSA-N	270.372	4.089	0	1	CIAF	
Oc1c(-c2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12	587631098	XFTQQQJLKRNXKU-UHFFFAOYSA-N	279.673	4.472	0	1	CIAF	
CCCOc1cccc(Cc2nc3ccc(F)c(C)c3[nH]2)c1	587778475	LBWWDRBJIPXKRQ-UHFFFAOYSA-N	298.361	4.390	0	1	CIAF	
CSc1ccc2[nH]c(C(=O)CCc3ccccc3)nc2c1	587954320	OSTDQHYUEUALGY-UHFFFAOYSA-N	296.395	4.100	0	1	CIAF	
Cc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3	1772657508	PTDNVAJERZETFB-UHFFFAOYSA-N	294.423	4.163	0	1	CIAF	
CC[C@H]1c2ccccc2N(c2ccccc2)C[C@@]1(C)N	1857611731	WJDLKMWEXVEBMK-FUHWJXTLSA-N	266.388	4.049	0	1	CIAF	
COc1cc2c(cc1C)C=C[C@H]1C(C)(C)C(=O)CC[C@@]21C	2356630536	USPLRJUDIZISBN-LPHOPBHVSA-N	284.399	4.293	0	1	CIAF	
CCCCc1cc2ccccc2nc1SCCN(C)C	26377898	ABMNSSZLAQZJOK-UHFFFAOYSA-N	288.460	4.231	0	1	CIAF	
Oc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1	28562873	JVFMLMMBAJXPOQ-UHFFFAOYSA-N	271.099	4.197	0	1	CIAF	in-vivo
CN(C)CC[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C	28645617	PFYWKAZDSQQBSJ-RIUYPTKQSA-N	263.469	4.427	0	1	CIAF	
c1ccc2c(c1)ccn2CCn1ccc2ccccc21	34742081	FAGBBZXDIHAXQW-UHFFFAOYSA-N	260.340	4.296	0	1	CIAF	
O=C(Nc1ccccc1Cl)[C@H]1C[C@@H]1c1cccc(F)c1	67018573	JBYBNLMMBVTRGM-OLZOCXBDSA-N	289.737	4.221	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC(F)(F)[C@H]1N2C	253701997	ZYGIBURKMBXCNI-JJXSEGSLSA-N	297.364	4.437	0	1	CIAF	
Clc1ccccc1CCc1nc2ccccc2[nH]1	587058188	FMOJOUIXTFGQFY-UHFFFAOYSA-N	256.736	4.002	0	1	CIAF	
Cc1ccc(C)c2[nH]c(C(=O)Nc3ccccc3Cl)nc12	587060308	KUNROAXAMMDDLB-UHFFFAOYSA-N	299.761	4.085	0	1	CIAF	
CSc1ccc2nc(CCc3ccccc3F)[nH]c2c1	587148764	FYPAGDWFJKNEPY-UHFFFAOYSA-N	286.375	4.209	0	1	CIAF	
Cc1c(-c2cccs2)nc2cccc3c2c1CC3	587358699	DXNMSTNLSBHAMG-UHFFFAOYSA-N	251.354	4.370	0	1	CIAF	
CC[C@@H](C)C[C@@]1(CC)CC(=O)c2cc(C)cc(N)c2O1	587403814	RMHOSEXLHYNVRD-DIFFPNOSSA-N	275.392	4.127	0	1	CIAF	
CC12CC3(C)CC(C)(C1)CC(C(=O)NC(C)(C)C)(C2)C3	3897346	VEZINZUXQKXUPV-UHFFFAOYSA-N	277.452	4.288	0	1	CIAF	
CC(=N)Nc1nnc(-c2ccccc2-c2ccccc2)s1	26028056	PAEBFMYBIMNXQL-UHFFFAOYSA-N	294.383	4.281	0	1	CIAF	
Nc1nccc2ccc(-c3ccc4ncccc4c3)cc12	45302705	JXKQAWYGIGISRL-UHFFFAOYSA-N	271.323	4.032	0	1	CIAF	
CC(C)[C@@H]1NC(=O)c2[nH]c3ccccc3c2-c2ccccc21	45484819	ADNDZJVKVDIIBL-KRWDZBQOSA-N	290.366	4.275	0	1	CIAF	
COc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F	58563880	HLHANIQYBLFGAN-UHFFFAOYSA-N	293.341	4.487	0	1	CIAF	
CC(C)CN(C)Cc1coc(-c2ccccc2Cl)n1	65960917	ABWTZLMJYDJZAC-UHFFFAOYSA-N	278.783	4.083	0	1	CIAF	
Cc1ccccc1-c1nc(CN2[C@@H](C)CCC[C@H]2C)co1	72185088	UGBGTOBVMSHFBQ-GASCZTMLSA-N	284.403	4.413	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3cc(F)c(F)cc3[nH]2)c1	587160385	CDLRUAKZGMRZBY-MNOVXSKESA-N	288.272	4.251	0	1	CIAF	
Cc1cc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c2cc1C	587196746	YLIMRRVBPCSTTL-AWEZNQCLSA-N	293.414	4.398	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](C)([C@@H]1CC1(C)C)CC2=O	587491859	ZSHHFWDDMXHDNV-QAPCUYQASA-N	288.387	4.115	0	1	CIAF	
Cc1occc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587533350	QBGVQLSUFRPHNR-KRWDZBQOSA-N	282.339	4.173	0	1	CIAF	
CC(C)(C)c1[nH]c2c(C(=O)O)cccc2c1-c1ccncc1	587638632	GPWVNMLCDBLZIJ-UHFFFAOYSA-N	294.354	4.226	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1	587967378	OGKDPPWJJSMAHM-HTQZYQBOSA-N	282.174	4.334	0	1	CIAF	
C[C@H]1CN(CCCc2ccc(C(C)(C)C)cc2)C[C@@H](C)O1	1857628763	BMHDZCVMMFVTHF-IYBDPMFKSA-N	289.463	4.026	0	1	CIAF	
CC(C)=CCCC(C)=CC[C@@]12CC(=O)CC[C@H]1OC(=O)C2	2356347833	ZTEFEBRJCHCJNM-AEFFLSMTSA-N	290.403	4.124	0	1	CIAF	
CN(C/C=C/c1ccccc1)C/C=C/c1ccccc1	1593558	WDQDHROPTFGYNF-VOMDNODZSA-N	263.384	4.345	0	1	CIAF	
Cc1cccnc1Nc1ncc(-c2ccccc2)s1	14945010	UBKHFFQUBSWNBX-UHFFFAOYSA-N	267.357	4.257	0	1	CIAF	
CCCCN(CCCC)[C@H]1CCc2ccccc2C1	27854579	DSCIKHHYTOXYKT-SFHVURJKSA-N	259.437	4.446	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2ccc(Br)c(F)c2[nH]1	586893857	YYQKNADKXUWKJK-WPPNPWJKSA-N	297.171	4.368	0	1	CIAF	
Fc1cccc2c1Cc1c-2nc2cccc3c2c1CC3	587212060	BEGGDVCAVWAKGF-UHFFFAOYSA-N	261.299	4.044	0	1	CIAF	
CC(C)C[C@@H]1CCc2c(nc3cccc4c3c2CC4)C1	587214966	GSAQUERDUAWAFF-ZDUSSCGKSA-N	265.400	4.484	0	1	CIAF	
O=C1C[C@@]2(CC[C@H](C3CC3)C2)Oc2c1ccc1c2CCCC1	587524620	LOPMNDIMKDMBFG-YWZLYKJASA-N	296.410	4.480	0	1	CIAF	
CC(C)c1c(CC(=O)C(F)(F)F)[nH]c2cccc(F)c12	587633840	NULAGNBFOJPCRO-UHFFFAOYSA-N	287.256	4.104	0	1	CIAF	
C[C@@]1(C2CC2)NCCc2cccc(-c3ccccc3)c21	962657290	ALULNODPHIWJQJ-IBGZPJMESA-N	263.384	4.125	0	1	CIAF	
CN(C)CC/C=C1\c2ccc(F)cc2COc2ccccc21	1857654173	GVYWILDAJPGENP-REZTVBANSA-N	297.373	4.102	0	1	CIAF	
FC(F)(F)c1cccc(Nc2ncnc3sccc23)c1	3284002	GAZMAVAZXARUKY-UHFFFAOYSA-N	295.289	4.454	0	1	CIAF	
c1ccc(Cc2ccc(CCCN3CCCC3)cc2)cc1	13805410	IUPZSGDMAHBSBB-UHFFFAOYSA-N	279.427	4.306	0	1	CIAF	
Cc1cc(O)c(C(C)C)cc1[C@@H]1OCCc2ccccc21	25978072	AMTBSEZODRHWRU-LJQANCHMSA-N	282.383	4.486	0	1	CIAF	
COc1cccc([C@@H]2CCCN(CCc3ccccc3)C2)c1	29243044	DPTMYDXTKXDHJN-LJQANCHMSA-N	295.426	4.117	0	1	CIAF	
CC(C)CCc1nc(NCC(C)C)cc(NCC(C)C)n1	40972537	NOHMSFGYKZXEFJ-UHFFFAOYSA-N	292.471	4.201	0	1	CIAF	
Clc1ccc(CC2=Cc3ccccc3OC2)cc1	42921377	HWXPLSPJDIUHNP-UHFFFAOYSA-N	256.732	4.359	0	1	CIAF	
Cc1ccc(C2CCNCC2)c(Oc2cccc(F)c2)c1	45261915	BBYFZRZFESDGLZ-UHFFFAOYSA-N	285.362	4.393	0	1	CIAF	in-vivo
CCC(C)(C)NCc1coc(-c2ccccc2Cl)n1	64399467	CENRZWGARJKTTM-UHFFFAOYSA-N	278.783	4.273	0	1	CIAF	
Fc1ccc(C2=NO[C@H]3CCCC[C@H]23)c(C(F)(F)F)c1	95574296	IRCHMBHSSBPTQR-JQWIXIFHSA-N	287.256	4.138	0	1	CIAF	
c1ccc(-c2nc3ccc(N4CCCCC4)nc3s2)cc1	96911333	AJJXTQAQJGUWOZ-UHFFFAOYSA-N	295.411	4.349	0	1	CIAF	
c1cnc2cc(OCc3ccc4ccccc4n3)ccc2c1	98208363	XVPLFTQUQMWPKC-UHFFFAOYSA-N	286.334	4.362	0	1	CIAF	in-vitro
CCSCCO/C(O)=C1\Sc2ccccc2N=C1C	104044926	XZHDAOVGKIXIRP-YPKPFQOOSA-N	295.429	4.382	0	1	CIAF	
CNc1ccc(/C=C/c2c(F)cccc2Cl)cn1	299833225	MQVCFNZOSWGNGF-FNORWQNLSA-N	262.715	4.086	0	1	CIAF	
CC(C)(Cl)c1nc2ccc(C(F)(F)F)cc2[nH]1	587006939	ADJWPDQWZSJQBR-UHFFFAOYSA-N	262.662	4.056	0	1	CIAF	
Cc1cc2nc(-c3cc(S)ccc3F)[nH]c2cc1C	587143028	SVHSKQIJFUYBQW-UHFFFAOYSA-N	272.348	4.275	0	1	CIAF	
FC(F)[C@@H]1CCCc2nc3cccc4c3c(c2C1)CC4	587210365	PXQHIXLWXVQCNL-LLVKDONJSA-N	273.326	4.094	0	1	CIAF	
O=C(c1c(-c2cccs2)[nH]c2cc(F)ccc12)C(F)F	587634389	XHPXIAHRYKOZLW-UHFFFAOYSA-N	295.285	4.483	0	1	CIAF	
COc1cccc([C@@H](C)Cc2nc3ccc(F)c(C)c3[nH]2)c1	587931972	PUVYRDZZIJOPMP-NSHDSACASA-N	298.361	4.365	0	1	CIAF	
CC1(C)CCC(Cc2nc3cc(Cl)cnc3[nH]2)CC1	587963661	PWALFOKVYZOUIQ-UHFFFAOYSA-N	277.799	4.370	0	1	CIAF	
c1ccc(CN[C@]23CCCC[C@@H]2Cc2ccsc23)cc1	27739480	JMZBULZJXMPEJX-SJLPKXTDSA-N	283.440	4.480	0	1	CIAF	
Cc1cccc(-c2cc(NCCc3ccccc3)ncn2)c1	82162074	KCAHGMIPYZPMKL-UHFFFAOYSA-N	289.382	4.107	0	1	CIAF	
c1ccc(-c2ncc(-c3ncc(-c4ccccc4)[nH]3)cn2)cc1	118626980	VCLRZEZVHSNXGG-UHFFFAOYSA-N	298.349	4.201	0	1	CIAF	
Cn1cc([C@@H](Cc2ccccc2)N=O)c2ccccc21	169686656	HIJKGZDCOHACGB-MRXNPFEDSA-N	264.328	4.229	0	1	CIAF	
CSc1ccc2nc(-c3cc(S)ccc3F)[nH]c2c1	587142533	DKMCCEKYKOFXDB-UHFFFAOYSA-N	290.388	4.380	0	1	CIAF	
Cc1cccc(OCc2nc3c(C)ccc(C)c3[nH]2)c1C	587563498	GDADJYMGAMRPOQ-UHFFFAOYSA-N	280.371	4.376	0	1	CIAF	
CCC1=N[C@@H](Cc2ccccc2)c2ccccc2CN1C	13600287	JRKKGUVZBXLKLG-SFHVURJKSA-N	278.399	4.224	0	1	CIAF	
CN(C)CCCCOc1ccccc1CCc1ccccc1	29482140	HHCCYWDDMCIWHW-UHFFFAOYSA-N	297.442	4.192	0	1	CIAF	
c1ccc2c(CCc3c[nH]c4ccccc34)c[nH]c2c1	36468648	MQZPYETZVNYYQX-UHFFFAOYSA-N	260.340	4.434	0	1	CIAF	
N[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1	66166434	INFXKGQBKNZHOQ-OCCSQVGLSA-N	292.209	4.399	0	1	CIAF	
Fc1cccc(NCCC2(c3ccccc3)CCOCC2)c1	72107569	RMUZPZFWAOUMOK-UHFFFAOYSA-N	299.389	4.376	0	1	CIAF	
Cc1cc(-c2ccc3c(O)cccc3c2)ccc1O	73160509	HDYXEWLQLJBJIU-UHFFFAOYSA-N	250.297	4.226	0	1	CIAF	
CCn1ccc2c3c(=O)c(-c4ccccc4)c[nH]c3ccc21	73224627	MGKHZTWKXOLWTI-UHFFFAOYSA-N	288.350	4.170	0	1	CIAF	
C1=C[C@H]2CC[C@H]1[C@H](N1CCCC1)[C@H]2c1c[nH]c2ccccc12	100658843	QSYOYDXUQCIZDG-QPAVJXABSA-N	292.426	4.312	0	1	CIAF	
CCC1=Nc2ccccc2C[C@@H](c2ccc(OC)cc2)N1C	101276056	ZGNHXZZIWUCHMG-SFHVURJKSA-N	294.398	4.364	0	1	CIAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(C)cc(F)c3[nH]2)cc1	586889625	MHUYGVKIJJOCDH-SJKOYZFVSA-N	298.361	4.156	0	1	CIAF	
Fc1cc2[nH]c(-c3ccoc3C3CC3)nc2cc1Cl	586902425	ZIXJBATVCQVYAE-UHFFFAOYSA-N	276.698	4.493	0	1	CIAF	
CC(C)(C)c1cccc2nc(-c3cncc(F)c3)[nH]c12	587176860	HCTXQRMIHDBQOU-UHFFFAOYSA-N	269.323	4.062	0	1	CIAF	
C[C@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587522217	FLCFEXPRKSSXJR-SGTLLEGYSA-N	270.372	4.089	0	1	CIAF	
Cc1ccoc1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587532617	MEMCFFSFGDYOLD-IBGZPJMESA-N	296.366	4.347	0	1	CIAF	
Cc1ccc(NC(=O)c2c(C)[nH]c3cc(F)ccc23)c(C)c1	587635240	IPSBRDXSNLLEGW-UHFFFAOYSA-N	296.345	4.485	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-n3ccnc3)c2c1	587642422	LYCKQCDTOQTTSR-LLVKDONJSA-N	253.349	4.176	0	1	CIAF	
CC(=O)N(C)c1ccc(C=C2C=Cc3ccccc32)cc1	1857623076	UZVJZFXQATXAHK-UHFFFAOYSA-N	275.351	4.237	0	1	CIAF	
S=C1CO[C@@H](c2ccccc2)c2cc(Cl)ccc2N1	1857759512	QLCRDAJUIZJJGF-HNNXBMFYSA-N	289.787	4.199	0	1	CIAF	
CCc1c(C)ccc2c1C(=O)C[C@H]1C(C)(C)C(=O)CC[C@]21C	13399886	UXGFDGDPHNRIBO-OXJNMPFZSA-N	298.426	4.407	0	1	CIAF	biogenic,in-vitro
COc1cc(CCCC2CCCCC2)ccc1CCN	13864187	LHLIQTFLFFGKTN-UHFFFAOYSA-N	275.436	4.099	0	1	CIAF	
CCCC1(CCC)CCC2(CCN(CCCO)C2)CC1	26748486	QVWILIXLXFMPGL-UHFFFAOYSA-N	281.484	4.222	0	1	CIAF	
O=C(O)c1ccc(-c2cc(Cl)sc2Cl)cc1O	73167468	IVUCSJKXKXIZOG-UHFFFAOYSA-N	289.139	4.126	0	1	CIAF	
CN1[C@H]2CC[C@H]1C(c1ccccc1)=C(c1ccccc1)C2	100791328	MQNDOATZDZDAHT-HKUYNNGSSA-N	275.395	4.464	0	1	CIAF	
Fc1cc2nc(-c3cccnc3)n(C3CC3)c2cc1Cl	113878971	CTJLLLDHDLALBA-UHFFFAOYSA-N	287.725	4.226	0	1	CIAF	
C[C@@]12C=Cc3occc3[C@@H]1CC[C@]13C[C@@H](O)[C@H](CC[C@@H]12)C3	169304517	CFQVCHDGVRHXNM-RAFKHUBFSA-N	284.399	4.357	0	1	CIAF	
COc1cc(O)cc2c1O[C@@](C)(CCCC(C)C)CC2	220759279	QNWBHXFCWZREAZ-KRWDZBQOSA-N	278.392	4.311	0	1	CIAF	
OCCCCCCCC[C@H]1C[C@H]2[C@@H]1[C@H]1[C@H]2[C@H]2[C@H]3CC[C@H]3[C@H]21	231931947	OMPYRTSKXURLIN-RMYWMPMHSA-N	288.475	4.494	0	1	CIAF	
Oc1ccc(/C=C/CNCc2cccc3ccccc23)cc1	238773806	BPVKVUNWQCYXNL-SNAWJCMRSA-N	289.378	4.348	0	1	CIAF	
Cc1ccc(SCc2nc3c(C)ccnc3[nH]2)c(C)c1	586964691	JXUJMMYZTXOTPA-UHFFFAOYSA-N	283.400	4.175	0	1	CIAF	
CCCc1c(-c2ncccc2C)[nH]c2c(C(=O)O)cccc12	587638282	FDROTXNRCOMRMH-UHFFFAOYSA-N	294.354	4.189	0	1	CIAF	
CCn1nc(-c2ccc(Cl)cc2)nc1-c1ccccc1	1857576709	UNNVZGQHAIQLHF-UHFFFAOYSA-N	283.762	4.285	0	1	CIAF	
Oc1ccc2cc1-c1cc(ccc1O)CCC=CC=CC2	2356646021	NJINJTPENFSTIJ-UHFFFAOYSA-N	278.351	4.366	0	1	CIAF	
CCCc1c(-c2ccccc2)[nH]c2ccc(C(=O)O)cc12	22114706	ZWRNYSQQQUDQKR-UHFFFAOYSA-N	279.339	4.486	0	1	CIAF	
CN(C)CC[C@@H]1CCc2cccc3c4c(n1c23)CCCCC4	28100966	DAIYPBUNSBYBEL-INIZCTEOSA-N	296.458	4.349	0	1	CIAF	
CN1CCC(O[C@H](c2ccccc2)c2ccc(F)cc2)CC1	28528277	FVNRACWTXJGGSO-LJQANCHMSA-N	299.389	4.026	0	1	CIAF	
C[C@@H](Cc1ccccc1)OC(=S)Nc1ccccc1	40848323	XECGXQLAWBNXFZ-ZDUSSCGKSA-N	271.385	4.031	0	1	CIAF	
O=C(O)CCCCC[C@@H]1CC[C@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21	102184753	AYMKDPCMEDAVJJ-SNWPAHEUSA-N	276.420	4.340	0	1	CIAF	
CC(C)CCC[C@@H](C)CCC[C@H](C)N1CCC[C@@H](O)C1	169301270	LPESSEOHEOEPGH-FGTMMUONSA-N	283.500	4.464	0	1	CIAF	
Cc1ccc(C)c2[nH]c(CNc3ccccc3Cl)nc12	587063007	ZHTPCSFJYOHVHP-UHFFFAOYSA-N	285.778	4.445	0	1	CIAF	
FC(F)(F)[C@@](F)(Cl)c1nc2cccc(Cl)c2[nH]1	587090480	RCMPLPSWSAEXCE-MRVPVSSYSA-N	287.043	4.140	0	1	CIAF	
Cc1ccc2oc(-c3cc4c5c(cccc5n3)CC4)cc2n1	587213346	VSAWWDKVNPPGKK-UHFFFAOYSA-N	286.334	4.450	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H]1CC)CC2=O	587480362	JOYYXYLQEMLQPV-SGTLLEGYSA-N	288.387	4.259	0	1	CIAF	
N=C(N)c1ccc(-c2ccc(-c3ccc(F)cc3)o2)cc1	653706696	IIUVEBHGDLHTHX-UHFFFAOYSA-N	280.302	4.037	0	1	CIAF	
CN(C/C=C/c1ccc(F)cc1)Cc1cccc2cc[nH]c12	1772586455	ZMGIKEYHFTZTCS-ONEGZZNKSA-N	294.373	4.452	0	1	CIAF	
CCCC[C@H](CC)COc1ccc(-c2cnn[nH]2)cc1	1857762821	ILSMUQAKEKHZIK-ZDUSSCGKSA-N	273.380	4.067	0	1	CIAF	
CC[C@@]12C[C@@H]3C[C@@](N)(C1)C[C@@](c1ccccc1)(C3)C2	100801925	KMRHMPLKDOCESH-DZJNRPSUSA-N	255.405	4.016	0	1	CIAF	
CCCCN[C@@H]1CC/C(C)=C\CC(C)(C)/C=C/[C@H](O)[C@@H]1C	169291186	CCVITBTWVUMCIE-XZLSHQBHSA-N	293.495	4.454	0	1	CIAF	
COc1ccccc1[C@H]1Cc2nc3cccc4c3c(c21)CC4	587214247	PUHLSGTZHHXVQY-OAHLLOKOSA-N	287.362	4.030	0	1	CIAF	
O=C(c1ccc(Cl)nc1)c1coc2ccc(Cl)cc12	587277754	AEGDOYVHGAWLJL-UHFFFAOYSA-N	292.121	4.366	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2ccc(O)cc2[nH]1	587967750	MFZHLYWGXFQYNH-FMIVXFBMSA-N	256.349	4.418	0	1	CIAF	
Cc1cncc(Cc2ccc(-c3ccccc3F)nc2)c1	1772586496	VINHABQTWNXMAK-UHFFFAOYSA-N	278.330	4.182	0	1	CIAF	
CC(=O)O[C@H](C)C(C)=C[C@H]1C(C)=CCCC1(C)C	2356715837	TYUPZTIJMKMYHL-HIFRSBDPSA-N	250.382	4.267	0	1	CIAF	
CC(C)(C)OC(=O)Nc1cc(-c2ccccc2)co1	1863639	RQVJFXQJAKVJDA-UHFFFAOYSA-N	259.305	4.294	0	1	CIAF	
CSCC[C@@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1	13651937	YIVXWBDLMPGLPZ-MRXNPFEDSA-N	280.433	4.154	0	1	CIAF	
CC[C@H](O)[C@@H]1C/C=C\C/C=C\CCCCCCCC(=O)O1	14494775	JEWULUYLEVWRFY-RKMSSTJHSA-N	294.435	4.306	0	1	CIAF	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]12C	40709759	BLGNCYFCLKRFPN-WTGUMLROSA-N	296.410	4.174	0	1	CIAF	
C[n+]1cc2c(c3ccccc31)Nc1ccc(F)cc1S2	64448160	FKHYXFMJOUROET-UHFFFAOYSA-O	283.351	4.012	0	1	CIAF	
Clc1ccc2ncnc(NCCCc3ccccc3)c2c1	167366856	AWADNAIWKCVBCL-UHFFFAOYSA-N	297.789	4.328	0	1	CIAF	
Clc1nccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586884251	PDOXIZHJIVYRTP-ZGNZKYAMSA-N	287.794	4.079	0	1	CIAF	
CCOCc1ccc(-c2nc3c(C)c(Cl)ccc3[nH]2)o1	586902690	GJMXTKPKJYEYRU-UHFFFAOYSA-N	290.750	4.321	0	1	CIAF	
Cc1ccc(C)c2[nH]c(-c3ncccc3C(F)(F)F)nc12	587109043	QZIOOOXLLUKVMN-UHFFFAOYSA-N	291.276	4.261	0	1	CIAF	
COc1cccc(Cc2cnc3cccc4c3c2CC4)c1F	587210119	FUBOOCJEROVAGY-UHFFFAOYSA-N	293.341	4.072	0	1	CIAF	
Cc1ccc(-c2csc(C[C@H](C)n3cccn3)n2)cc1C	587921395	XUIYXNFBXWHJPI-AWEZNQCLSA-N	297.427	4.427	0	1	CIAF	
CCC=CCCCC(=O)CCc1ccc(O)c(OC)c1	2356801763	RRWNMSJVIHSSDE-UHFFFAOYSA-N	276.376	4.039	0	1	CIAF	
Fc1ccc(-c2ccc3c(c2)[C@H]2C[C@H]3CCN2)cc1	102911180	YRTVSDMZBLKNNE-CXAGYDPISA-N	253.320	4.014	0	3	CIAF	
CC(=O)c1coc2cc3c(c(C)c12)[C@H](C)CCC3=O	13380069	DZLWJDBWHOBDIY-MRVPVSSYSA-N	256.301	4.024	0	1	CIAF	
CC(C)=CCc1c(O)cc(O)cc1CCc1ccccc1	14590795	QRTVMQKFLLKPHM-UHFFFAOYSA-N	282.383	4.392	0	1	CIAF	
O=C1OCc2c1cc1sccc1c2-c1ccccc1	26175729	AQESDRZTHBSQLB-UHFFFAOYSA-N	266.321	4.239	0	1	CIAF	
O=C(CCc1ccc(Oc2ccccc2)cc1)c1ncco1	29135940	LLQSCQSWBWHWLL-UHFFFAOYSA-N	293.322	4.282	0	1	CIAF	in-vivo
CC(C)c1ccc2c(c1)CC[C@H]1[C@@H](CO)CCC[C@]21C	40465121	ABKJPPSWAXEVGC-NZSAHSFTSA-N	272.432	4.423	0	1	CIAF	
COc1ccc([C@@H]2CNc3c(C)cc(C)c(C)c3O2)cc1	95573488	NKCARWASHRKMTF-INIZCTEOSA-N	283.371	4.166	0	1	CIAF	
OC1=C2C(=Nc3ccccc3N[C@H]2c2cccnc2)CCC1	100640474	FAMAPPFSDVRTCW-SFHVURJKSA-N	291.354	4.317	0	1	CIAF	
Cc1cc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c2cc1Cl	586917702	VIYUXBNFYPEXQK-SDBXPKJASA-N	264.756	4.012	0	1	CIAF	
Cc1c(F)ccc2nc(/C=C\c3ccsc3)[nH]c12	587026860	ZHZIJYSETMNAJQ-DJWKRKHSSA-N	258.321	4.242	0	1	CIAF	
CNc1cc(Cl)ccc1-c1nc2ccc(C(C)=O)cc2[nH]1	587067049	ZBMDLFPHWFZPFG-UHFFFAOYSA-N	299.761	4.128	0	1	CIAF	
Sc1ccccc1-c1cc2c3c(cccc3n1)CC2	587216406	BACWWNWCGKZUDU-UHFFFAOYSA-N	263.365	4.289	0	1	CIAF	
N[C@@H](c1nc2ccc(Sc3ccccc3)cc2[nH]1)C1CC1	587256057	XSQXDDYQTSMVQS-MRXNPFEDSA-N	295.411	4.124	0	1	CIAF	
CCCN(C)[C@H]1Cc2ccccc2[C@H](c2ccccc2)C1	27412321	DCHNYRBEPPOJBF-ICSRJNTNSA-N	279.427	4.475	0	1	CIAF	
CCC[C@]1(CC(=O)O)CCCc2c1[nH]c1ccccc21	39202917	KKRYNGGHZWOKMP-QGZVFWFLSA-N	271.360	4.017	0	1	CIAF	
CN(C)CCOc1ccccc1CCC1CCCCC1	169330217	OIWQJJZIHNPQMJ-UHFFFAOYSA-N	275.436	4.140	0	1	CIAF	
CC(C)CC[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1	220173654	QZAPLVRANSOAQY-ZDUSSCGKSA-N	273.424	4.296	0	1	CIAF	
Clc1cccc(-c2cc(-c3nc4ccccc4[nH]3)n[nH]2)c1	587068262	NZPKFKQBYQXCKW-UHFFFAOYSA-N	294.745	4.273	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CC(C)(C)C)(C1CC1)O2	587406165	QEFHODOAFGJMQR-GOSISDBHSA-N	287.403	4.127	0	1	CIAF	
CCCC[C@H](CC)CC(=C[C@@]1(CC)OC(=O)C[C@@H]1O)CC	2356616951	LXZFHDASUHPSMA-QILLFSRXSA-N	296.451	4.386	0	1	CIAF	
c1ccc(Nc2nsc(Nc3ccccc3)n2)cc1	5741135	AFYLMFFIQDHIFP-UHFFFAOYSA-N	268.345	4.025	0	1	CIAF	
COc1cccc2oc(-c3ccccc3Cl)cc(=O)c12	27556900	YEOVMHFQHBJCTQ-UHFFFAOYSA-N	286.714	4.122	0	1	CIAF	
CC(C)(C)c1ccc(/N=c2\ssnc2Cl)cc1	66167364	MZPVRLPDXHITSV-KAMYIIQDSA-N	284.837	4.388	0	1	CIAF	
CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H](O)[C@@H](N)CC[C@]12C	95590345	OIBXKYQJCDPWOZ-NYLIBXOJSA-N	295.511	4.353	0	1	CIAF	
CNCc1ccccc1Cc1cccc2ccccc12	473135392	HVGYMASEFGMDAU-UHFFFAOYSA-N	261.368	4.150	0	1	CIAF	
Cc1c(F)ccc2nc(-c3ccc(O)cc3Cl)[nH]c12	587055093	RMSQPYPQTWPGDP-UHFFFAOYSA-N	276.698	4.036	0	1	CIAF	
Cc1c(-c2cccc(F)c2)nc2cccc3c2c1CC3	587214404	ZDSMCSGBSWAAPQ-UHFFFAOYSA-N	263.315	4.448	0	1	CIAF	
C[C@H]1CC(C)(C)Cc2nc3cccc4c3c(c21)CC4	587215947	XHEKDFXUQXVQDM-NSHDSACASA-N	251.373	4.409	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@]1(CCC[C@H]1CC)CC2=O	587480361	JOYYXYLQEMLQPV-KZULUSFZSA-N	288.387	4.259	0	1	CIAF	
Clc1ccnc2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc12	587965146	OKLUOILTIWJAKE-UHFFFAOYSA-N	299.805	4.451	0	1	CIAF	
Cc1cccc(-c2ccc(Oc3ccc(F)cc3)nn2)c1	1857549432	FHOFCHNIGFKMCD-UHFFFAOYSA-N	280.302	4.383	0	1	CIAF	
O[C@@H](c1cccs1)c1cc2ccccc2nc1Cl	1857556507	GCSPPESXDKZVCM-CYBMUJFWSA-N	275.760	4.031	0	1	CIAF	
Fc1ccc2nc(/C=C/C=C/c3ccncc3)oc2c1	1857595712	IPVWIVRDGHUFSW-ZPUQHVIOSA-N	266.275	4.089	0	1	CIAF	
CCCCCC[C@H](C)COC(=O)c1ccc(C(=O)O)cc1	2356503452	IIPBQAKSDOMOJH-ZDUSSCGKSA-N	292.375	4.148	0	1	CIAF	
C[C@@](O)(c1cccc(F)c1)c1nc(-c2ccccc2)cs1	61898825	RQWQBTRGXMWTNR-QGZVFWFLSA-N	299.370	4.205	0	3	CIAF	
CCc1ncn2c1c(-c1ccccc1)nc1ccccc12	205863458	HTPYNMBXWRVBHY-UHFFFAOYSA-N	273.339	4.112	0	3	CIAF	
O=C(O)c1ccccc1[C@H]1CCCc2c1[nH]c1ccccc21	1655153	ZRWUYGOGEWMYLT-CQSZACIVSA-N	291.350	4.334	0	1	CIAF	
Cc1ccc([C@@H](c2ccccc2)c2ccccc2O)o1	5547667	JFBAHKBNZUXQRL-SFHVURJKSA-N	264.324	4.474	0	1	CIAF	biogenic
Cc1ccccc1NC(=O)Nc1ccc2cnccc2c1	13489007	JTHFZGBOSPFAAM-UHFFFAOYSA-N	277.327	4.187	0	1	CIAF	
Cc1ccc(NC(=O)[C@H]2[C@H]3/C=C/CCCC[C@H]32)cc1C	32702670	MPBGWYPDYQRNEJ-IUKJUUPTSA-N	269.388	4.234	0	1	CIAF	
O=C(C[C@@H](O)c1ccccc1)c1ccc2ccccc2c1	36429303	QZSCMFKXDWJHPL-GOSISDBHSA-N	276.335	4.146	0	1	CIAF	
O=Cc1cc(-c2cc3ccccc3s2)cc(F)c1O	169699638	CYUBHGGKYHQCDL-UHFFFAOYSA-N	272.300	4.226	0	1	CIAF	
Cc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586883173	IKFNCDZPHVUCRA-UYAYXHRUSA-N	266.388	4.339	0	1	CIAF	
Cc1cc2[nH]c(/C=C/c3ccc(F)cc3F)nc2c(C)n1	587150132	KMEICEXSZQXAMT-GQCTYLIASA-N	285.297	4.023	0	1	CIAF	
Oc1ccc(-c2cc3c4c(cccc4n2)CC3)c(Cl)c1	587209647	VIYATTDZDKAGLN-UHFFFAOYSA-N	281.742	4.359	0	1	CIAF	
C[C@]1(CC2CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587520679	BGQFEGZFUAPFDH-SFHVURJKSA-N	270.372	4.089	0	1	CIAF	
c1ccc(C[C@H](c2ccccc2)c2nc3cnccc3[nH]2)cc1	587954812	AUCUOTDLMXQJHM-QGZVFWFLSA-N	299.377	4.333	0	1	CIAF	
C[C@H](F)c1nn2cc(-c3cc4ccccc4o3)nc2s1	653761911	PPGDTLZUJUUUMW-QMMMGPOBSA-N	287.319	4.235	0	1	CIAF	
Cc1ncc2n1[C@H](C[C@H](O)C1CCCCC1)c1ccccc1-2	653766958	NKEKHLVRQVRHMC-MJGOQNOKSA-N	296.414	4.093	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@@]21CC[C@H](C)[C@@H](C)C1	963016460	YWWQDDSMQPBWKH-XMZIXOGTSA-N	263.450	4.162	0	1	CIAF	
COc1cccc([C@H]2CC[C@H](c3ccccc3)O2)c1	1857760816	VQVATVPHIAZNKH-IAGOWNOFSA-N	254.329	4.288	0	1	CIAF	
Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](C)o2)cc1	387768	HPWRLPQMPREEMM-UHFFFAOYSA-N	264.348	4.055	0	3	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(OC(C)C)cc2[nH]1	586889509	LTFMDKSXCLQTOI-MLGOLLRUSA-N	258.365	4.254	0	1	CIAF	
Clc1ccc(-n2cccc2)cc1-c1nc2cccnc2[nH]1	587052673	HNFCQBBZDVDMHG-UHFFFAOYSA-N	294.745	4.069	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(-c3cncn3C)c(C)c2c1	587642874	PJUQUUVIZLUUOD-LLVKDONJSA-N	267.376	4.390	0	1	CIAF	
CCCc1ccc([C@@H]2CC=CC(=O)O2)c2ccccc12	1772627581	YIDMKSVMWCTYJV-KRWDZBQOSA-N	266.340	4.337	0	1	CIAF	
CC[C@H]1CCCN(CCc2c(C(C)=O)[nH]c3ccccc23)C1	13433604	VUNIXNUFSKOHRO-HNNXBMFYSA-N	298.430	4.035	0	1	CIAF	
C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@@H]1CN(C)C	26968009	SWRJSMRXMMXPDT-UKJJHFOQSA-N	277.411	4.091	0	1	CIAF	
CN(C)[C@@H]1CC[C@@H](c2c[nH]c3cc(Cl)ccc23)C1	38920563	ZCNBAFGOHQGOOL-ZYHUDNBSSA-N	262.784	4.019	0	1	CIAF	
C[C@@H](NCc1nc(-c2ccccc2)co1)c1ccccc1	45285737	XPRJNJDFZLUYFP-CQSZACIVSA-N	278.355	4.192	0	1	CIAF	
CCC1=C[C@H]2Cc3nc4oc(C5CC5)nc4c(N)c3[C@H](C1)C2	100092928	NZACCWNTPPQGKU-ZYHUDNBSSA-N	295.386	4.069	0	1	CIAF	
CC[C@@H](COc1cccc(Cl)c1)Oc1ccc(C)nc1	103282101	VLMVWXYSDKRVOG-AWEZNQCLSA-N	291.778	4.280	0	1	CIAF	
COc1c2c(cc3c(C)coc13)[C@@H](C)C[C@H](C)C2=O	238739126	SQUOHRYRKFQYDH-IUCAKERBSA-N	258.317	4.076	0	1	CIAF	
Clc1ccccc1CCc1nc2c(Cl)ccnc2[nH]1	587058288	FFCOMOHCXJSZEI-UHFFFAOYSA-N	292.169	4.050	0	1	CIAF	
CC1=CC[C@@H]([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CC1	587406827	VXLANPBOUVKQLG-FZKQIMNGSA-N	285.387	4.048	0	1	CIAF	
O=C(Nc1ncc(CC2CCCC2)s1)C1CCCCC1	1857755681	MRJVHHQDCMWEST-UHFFFAOYSA-N	292.448	4.395	0	1	CIAF	
CCCCC=CCC(=O)CCc1ccc(O)c(OC)c1	2356611849	LVCXAKWFQYYXLU-UHFFFAOYSA-N	276.376	4.039	0	1	CIAF	
Cc1cc2nc(C)c(-c3nc4ccccc4[nH]3)nc2cc1C	206051725	WLIVCSJUULEDNC-UHFFFAOYSA-N	288.354	4.098	0	3	CIAF	
O=C1CCCC2=Nc3ccccc3N[C@H](c3cccs3)[C@@H]12	2476942	JRLPANZOYRXFOE-IAGOWNOFSA-N	296.395	4.357	0	1	CIAF	
O=C(Nc1ccc2ccccc2c1)[C@@H]1C[C@H]2CC[C@@H]1C2	5705169	KPTCFZBEMVTSKM-XGWLTEMNSA-N	265.356	4.215	0	1	CIAF	
CCCN(CCc1ccsc1)CCc1cccs1	13474739	VTSGZNIOFXBPQI-UHFFFAOYSA-N	279.474	4.307	0	1	CIAF	
Fc1ccc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)cc1	28654818	UCWCFKFTWWIPCA-UHFFFAOYSA-N	298.361	4.344	0	1	CIAF	
CCCC[C@@H]1CN(c2cccc3ccccc23)CC[C@@H]1N	28821822	CPKGFALQFTVZTA-AEFFLSMTSA-N	282.431	4.184	0	1	CIAF	in-vivo
CC(C)=CCC/C(C)=C/CC[C@@H](C)N1CCC[C@H](O)C1	40505691	SSSDYALKOWZXIN-NCNAPHLGSA-N	279.468	4.305	0	1	CIAF	
CC(C)[C@@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23	45391920	IANCEOVFWGACTF-INIZCTEOSA-N	263.344	4.353	0	1	CIAF	
Nc1ccc(-c2nc3c(Cl)c4ncccc4cc3[nH]2)cc1	73224642	LNDMXYAYGAKPPB-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2C[C@@H](F)[C@H]1N2C	169716439	IADBQJBYXQKMJN-JJTUDDRGSA-N	279.374	4.140	0	1	CIAF	
CC(C)=CCC[C@H](C)C[C@H]1CC(=O)c2ccc(O)cc2O1	299841224	YQPJMXQVQXHRIS-ZFWWWQNUSA-N	288.387	4.499	0	1	CIAF	
CCCC1(c2nc3c(F)c(F)c(F)c(F)c3[nH]2)CCC1	586877952	YOIKRBXUBPRLIS-UHFFFAOYSA-N	286.272	4.341	0	1	CIAF	
Clc1cnc(Cl)c2[nH]c(-c3occ4c3CCC4)nc12	586905454	PKSAMILVFHCKJM-UHFFFAOYSA-N	294.141	4.013	0	1	CIAF	
Fc1ccc(-c2ccsc2-c2nc3ccncc3[nH]2)cc1	587165318	QALMLOKVRBGGMD-UHFFFAOYSA-N	295.342	4.493	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H]([C@H](C)CC(C)C)CC2=O	587490731	UMBDJKJLCOFBQV-PXAZEXFGSA-N	290.403	4.361	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2cc3c(cc2[nH]1)OCCO3	587968765	SXYZFXIJNLECKF-UKTHLTGXSA-N	298.386	4.484	0	1	CIAF	
Cc1cc2c(cc1F)[C@@](C)(C[C@H]1C[C@H]3CC[C@H]1C3)NCC2	962375574	OBEGTZSATHPHPZ-QRCPMIHRSA-N	287.422	4.321	0	1	CIAF	
O=c1cc(-c2ccccc2Cl)c2ccccc2o1	1772645887	VBAVNMFINAIAGD-UHFFFAOYSA-N	256.688	4.113	0	1	CIAF	
C[C@H]1C[C@@H](C)C[C@H]2C=C[C@@H](C)[C@H](C=CC=CC(=O)O)[C@H]12	2356397557	DUGGXGNWQZWAAS-RPSTWBSGSA-N	274.404	4.304	0	1	CIAF	
CCCSc1nnc2c(n1)-c1cccc3cccc-2c13	2501631	ZYQFMWJLQTVCNA-UHFFFAOYSA-N	279.368	4.174	0	1	CIAF	
c1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2CCCC[C@H]2CN1CC3	6117794	JUPDIHMJFPDGMY-DEYYWGMASA-N	280.415	4.277	0	1	CIAF	biogenic,in-vitro
CCN(CC)[C@H]1Cc2ccccc2[C@@H](c2ccccc2)C1	26572490	IOXVCFJGOULDSR-AZUAARDMSA-N	279.427	4.475	0	1	CIAF	
Cn1c(-c2cccs2)nc2c3ccccc3ccc21	27710163	JXAFTEFQPOKJDI-UHFFFAOYSA-N	264.353	4.455	0	1	CIAF	
OCCc1ccccc1Oc1ccc(Cl)cc1Cl	28765679	JIAIPEPZHHMFHL-UHFFFAOYSA-N	283.154	4.321	0	1	CIAF	
c1ccc(CCc2ccccc2OCc2cccnc2)cc1	36248241	WUVSQVHZKKJEHX-UHFFFAOYSA-N	289.378	4.446	0	1	CIAF	in-vivo
CN1Cc2ccccc2[C@@H](c2ccc3ccsc3c2)C1	38277117	WHFIZFJGGYNLFH-QGZVFWFLSA-N	279.408	4.479	0	1	CIAF	
O=C(O)Cc1cccc2cc(-c3ccccc3)ccc12	39212933	HUCKMTKXQGERGI-UHFFFAOYSA-N	262.308	4.134	0	1	CIAF	
O=C(O)CC1(c2ccc(F)cc2)C2CCCC1CCC2	72318593	FSAKMATXHVNLEI-UHFFFAOYSA-N	276.351	4.138	0	1	CIAF	
c1ccc(Nc2nnc(-c3c[nH]c4ccccc34)s2)cc1	84670653	BUHMEGIDCVMVIC-UHFFFAOYSA-N	292.367	4.430	0	1	CIAF	
CC(C)c1ccc2c(c1)[C@@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)O	86047431	PIJPSWNOKIPSCP-WJFTUGDTSA-N	288.431	4.056	0	1	CIAF	
Oc1ccc(/C=C/c2cc(Br)ccc2O)cc1	299839663	SXOBIGTYCAVNFD-DAFODLJHSA-N	291.144	4.031	0	1	CIAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc(C)c(C)c3[nH]2)cc1	586887607	INVPIGPBXJGXND-KBXCAEBGSA-N	294.398	4.325	0	1	CIAF	
Cc1cccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12	586890493	QCJWPEFWLYDEEJ-DNVCBOLYSA-N	274.367	4.243	0	1	CIAF	
Cn1cc(-c2nc3cccc(Cl)c3[nH]2)c(C(F)(F)F)c1	587113269	UYOPVEVILGDASC-UHFFFAOYSA-N	299.683	4.241	0	1	CIAF	
Fc1c(F)c(F)c2[nH]c(C3(F)CCCCC3)nc2c1F	587132854	VZSMDHIMGIDKGB-UHFFFAOYSA-N	290.235	4.248	0	1	CIAF	
O=C1C[C@@]2(CC[C@H]2C2CCC2)Oc2c1ccc1c2CCCC1	587524006	JPYZSYMRWQIODG-FXAWDEMLSA-N	296.410	4.480	0	1	CIAF	
Cc1[nH]c2cc(Cl)c(F)cc2c1-c1ccccn1	587633144	YNXXQYHOUHVVKU-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
Fc1cccc2c1[C@H](Cc1ccccc1)N1CCC[C@H]1C2	963102578	ROWRQNYXVRJZQV-WMZOPIPTSA-N	281.374	4.130	0	1	CIAF	
CCC1=C[C@H](C[C@@H](C)C[C@H](C)CC)OC1=CC(=O)OC	2356702983	GFRBKSGVXXSCBF-IPYPFGDCSA-N	280.408	4.241	0	1	CIAF	
CC[C@@H]1Oc2ccc(C)cc2N(Cc2cccc(C)c2)C1=O	216654	NKWAPYGPOASLEV-KRWDZBQOSA-N	295.382	4.008	0	3	CIAF	
COc1ccccc1O[P@@](C)(=O)Nc1ccccc1	326135	OMEIYWCDRZIRGQ-LJQANCHMSA-N	277.260	4.009	0	1	CIAF	
CCCCc1sc(-c2ccccc2)nc1OC(C)=O	13822627	NEOJOUJFNJKBMX-UHFFFAOYSA-N	275.373	4.078	0	1	CIAF	in-vivo
CC(=O)Nc1c(Cc2ccccc2)ccc2ccccc12	27194991	OLWJOZSFPALVTA-UHFFFAOYSA-N	275.351	4.389	0	1	CIAF	
Nc1ccc2cccc(OCCC3CCCCC3)c2n1	28385784	ONNSHYCNYWSADL-UHFFFAOYSA-N	270.376	4.166	0	1	CIAF	
c1cncc(-c2cc(-c3ccncc3)nc(-c3ccco3)c2)c1	28647773	MPAKNLZPCPSQMA-UHFFFAOYSA-N	299.333	4.466	0	1	CIAF	
Sc1c(-c2ccc(Cl)cc2)sc2cccc[n+]12	29404072	PBOGDDRICWIWIW-UHFFFAOYSA-O	278.809	4.096	0	1	CIAF	
CC[C@H](C)Nc1cc(Oc2cccc3cccnc23)ncn1	82067562	RPPBWTUGRFONGD-LBPRGKRZSA-N	294.358	4.028	0	1	CIAF	
Cc1ccc2c3c(cc(CN=O)nc13)-c1ccccc1C2=O	586994930	BRTMCFAOKBZCMK-UHFFFAOYSA-N	288.306	4.021	0	1	CIAF	
C[C@H](Oc1ccc(F)c(F)c1)c1nc2cccc(F)c2[nH]1	587151200	QXHGCTUMAHKRDW-QMMMGPOBSA-N	292.260	4.120	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(-c3ncccn3)c2c1	587643427	FEAGLCGJZWCWPM-NSHDSACASA-N	265.360	4.447	0	1	CIAF	
c1ccc(-c2ccc([C@H]3CN4CCCC[C@H]4CO3)cc2)cc1	1857539211	WZPFKGYXBAIAAQ-VQTJNVASSA-N	293.410	4.279	0	1	CIAF	
C[n+]1ccc2c([nH]c3ccccc32)c1-c1c[nH]c2ccccc12	1857619935	JGHLMCSDNMXLGX-UHFFFAOYSA-O	298.369	4.294	0	1	CIAF	
CCCCO[P@@]1(=O)CC(C)=C(Cl)[C@](C)(OC)C1	1633158	HUXGEBOFGVLCDR-PXAZEXFGSA-N	280.732	4.013	0	1	CIAF	
COc1cc(/C=C/c2cc(Cl)ccc2O)cc(OC)c1	35994841	WGJAHEFNOWPDEC-ONEGZZNKSA-N	290.746	4.233	0	1	CIAF	
CC(C)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3	100642714	ZLJPTHIRPRJHFG-RLLQIKCJSA-N	299.458	4.162	0	1	CIAF	
Cc1cccc(-n2cc(CCN(C)C)c3ccccc32)c1C	103265555	BXQRLEGENBWVAD-UHFFFAOYSA-N	292.426	4.351	0	1	CIAF	
CCc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1	103283127	VXROAGHTAVWQEA-OAHLLOKOSA-N	287.309	4.045	0	1	CIAF	
CC[C@@H](CC(C)=O)c1ccc2cc(OC)ccc2c1	169333121	BWDOZSHMOIEJAN-ZDUSSCGKSA-N	256.345	4.321	0	1	CIAF	
CN(C)CC/C=C(/c1ccc(Cl)cc1)c1ccccn1	169349850	ZWBYPIDRQFHUIK-SOFYXZRVSA-N	286.806	4.118	0	1	CIAF	
Cc1cccc(-c2ccc3[nH]c4c(c3c2)CN(C)CC4)c1	299867044	PRVDRYOSASDTMJ-UHFFFAOYSA-N	276.383	4.131	0	1	CIAF	
CC[C@@H]1OCCC[C@H]1c1nc2cccc(C(F)(F)F)c2[nH]1	586910636	IWANDIIRSSTEPZ-SKDRFNHKSA-N	298.308	4.254	0	1	CIAF	
Cc1ccnc2[nH]c([C@H](C)SCc3ccccc3)nc12	586963219	YHGQTCYKDZUONC-LBPRGKRZSA-N	283.400	4.261	0	1	CIAF	
O=c1c2cc(Cl)ccc2cnn1CCC1CCCCC1	587653226	SJYPDYVMJAKOMG-UHFFFAOYSA-N	290.794	4.020	0	1	CIAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2cccc(C)c2[nH]1	587929168	GMJXZXFQEAGDBR-LIRRHRJNSA-N	292.382	4.325	0	1	CIAF	
COc1cccc(C2(c3nc4ccccc4[nH]3)CCCC2)c1	587933640	UFLKSOFTAUZEHV-UHFFFAOYSA-N	292.382	4.432	0	1	CIAF	
Cc1cnc2[nH]c(CC3CCC(C)(C)CC3)nc2c1	587960496	JOQKMPDELOEGMQ-UHFFFAOYSA-N	257.381	4.025	0	1	CIAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cccc(C(C)(C)C)c2[nH]1	587962486	JQFJTBSXLBCICK-NWDGAFQWSA-N	284.403	4.018	0	1	CIAF	
CCOP(=O)(/C=C/c1cc(F)cc(F)c1)OCC	1772576598	IFZOUUNZUHAMBH-AATRIKPKSA-N	276.219	4.202	0	1	CIAF	
CC(=Cc1ccc(O)cc1)[C@H](C)Cc1ccc(O)cc1	2356688320	VNUHGFKQPBUSFI-CQSZACIVSA-N	268.356	4.380	0	1	CIAF	
CC[C@H]1Oc2ccc(C)cc2N(Cc2cccc(C)c2)C1=O	216656	NKWAPYGPOASLEV-QGZVFWFLSA-N	295.382	4.008	0	3	CIAF	
COc1cccc(Nc2cc(-c3ccccc3)oc(=O)c2)c1	71296866	VNHGGLSLBZRJIO-UHFFFAOYSA-N	293.322	4.059	0	1	CIAF	
CC[C@@H](C)OC(=O)[C@H](C)c1ccc(CC(C)C)cc1	78772439	KJVVABVZXDOCQP-ZIAGYGMSSA-N	262.393	4.330	0	1	CIAF	
CCNc1cc(-c2cccc(-c3ccccc3)c2)ncn1	82161351	MQNKTFBNAISQAL-UHFFFAOYSA-N	275.355	4.242	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2csc3ccccc23)C1	139072870	LJLKXARFBFJHOY-MRXNPFEDSA-N	279.408	4.479	0	1	CIAF	
CN(C)CC/C=C(/c1ccccn1)c1ccccc1Cl	169349857	ULNRAIPHQCQASQ-OQLLNIDSSA-N	286.806	4.118	0	1	CIAF	
CC[C@H](C)C[C@@H](C)C=C(C)c1cc(=O)cc(OC)o1	2356854148	RLXRXFFPUSMRGH-NWDGAFQWSA-N	264.365	4.124	0	1	CIAF	
CCCC[C@@H](O)CCCCCCCCCC(=O)O	5784565	UMFHUOABFXSVIU-CQSZACIVSA-N	258.402	4.133	0	1	CIAF	biogenic
CCCCc1ccc2c(c1)[C@@]1(C)N[C@@H](C2)c2ccccc21	27893105	OFVPAIJJJWAAHK-PMACEKPBSA-N	277.411	4.493	0	1	CIAF	
Fc1ccc2ncnc(Nc3cccc(Cl)c3F)c2c1	49031827	PKHOAWYDZFEZPR-UHFFFAOYSA-N	291.688	4.305	0	1	CIAF	
O=C(NC1CCCCC1)OCc1cccc2ccccc12	59895199	PQGOXTQFBHEIHR-UHFFFAOYSA-N	283.371	4.399	0	1	CIAF	
C=Cc1c(O)c(C)cc2c1-c1ccc(O)c(C)c1CC2	138784444	ZZPAWTMRNJWXQA-UHFFFAOYSA-N	266.340	4.123	0	1	CIAF	
CNc1nc2cc(-c3ccc4c(ccn4C)c3)ccc2o1	149462076	JTVFWEWXMJSPQT-UHFFFAOYSA-N	277.327	4.028	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2ccc3ncccc3c2[nH]1	586886470	BYGZGWFMVDBXGR-MEDUHNTESA-N	251.333	4.015	0	1	CIAF	
c1cnc2ccc3nc(-c4ccoc4C4CC4)[nH]c3c2c1	586901135	JTKLRBIPRLQYRL-UHFFFAOYSA-N	275.311	4.249	0	1	CIAF	
Cc1cnc2[nH]c(-c3ccc4cc(Cl)ncc4c3)nc2c1	587084577	COUVPKHTCYLDHH-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
Cc1ccc(/C=C\c2nc3cc(Cl)ncc3[nH]2)cc1F	587146744	VAPOQUHNUKZIHH-PLNGDYQASA-N	287.725	4.229	0	1	CIAF	
C/C(=C/c1nc2cc3cn[nH]c3cc2[nH]1)C1CCCCC1	587967172	IHQZNJBDONPRBY-XFFZJAGNSA-N	280.375	4.423	0	1	CIAF	
O=C(O)C[C@@H]1[C@H](C=CC=Cc2ccccc2)[C@H]2C=CC=C[C@H]21	2356687580	SZUFNDPERRXZFL-NCXUSEDFSA-N	292.378	4.335	0	1	CIAF	
CCn1cncc1-c1cccc(OCc2ccccc2)c1	5115261	WKWGFDWONXCGLQ-UHFFFAOYSA-N	278.355	4.149	0	1	CIAF	
CCCCN(CCCC)[C@H]1C[C@H]1c1ccccc1O	28099960	VUAMCXQYBIHJJP-HOTGVXAUSA-N	261.409	4.150	0	1	CIAF	
CCC(=O)SCCCCCCC(=O)Nc1ccccc1	28113739	NXPKFPQVENMQGQ-UHFFFAOYSA-N	293.432	4.245	0	1	CIAF	
CCc1cccc2c(OC)c(-c3occ(C)c3CO)ccc12	66102729	NHSJTYVFSDXSIR-UHFFFAOYSA-N	296.366	4.472	0	1	CIAF	
Cc1cccc(-c2nsc(-c3cccc(C)c3)n2)c1	73224121	DYOFWBYKRLQSFB-UHFFFAOYSA-N	266.369	4.489	0	1	CIAF	
Cc1cccc2c(C(O)c3c[nH]c4c(C)cccc34)c[nH]c12	95600448	TVZGSSFYYTYWPZ-UHFFFAOYSA-N	290.366	4.348	0	1	CIAF	
C=Cc1ccc(-c2nc3ncc(C(F)(F)F)cc3[nH]2)cc1	586882267	YTVMRVUCTDAAPH-UHFFFAOYSA-N	289.260	4.287	0	1	CIAF	
Cc1cccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586883007	FEOWZWALHUXAIW-NUXNZHGMSA-N	266.388	4.339	0	1	CIAF	
CCc1ccc2[nH]c(-c3oc4c(c3C)[C@H](O)CCC4)nc2c1	586905248	ICWIFHBSTWXVBV-CQSZACIVSA-N	296.370	4.063	0	1	CIAF	
CO[C@H](C)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587108115	VGCQQUNBEVQBRY-LLVKDONJSA-N	289.334	4.154	0	1	CIAF	
Cc1ccc2c(c1C=CC=CC(=O)O)[C@@H](C)C[C@@H](C)C2	2356689339	GCHCATJQYLAKIS-OCCSQVGLSA-N	270.372	4.335	0	1	CIAF	
CCOc1nc(-c2ccccc2)ncc1Oc1ccccc1	343655	NSOSJNWBBJMQNT-UHFFFAOYSA-N	292.338	4.335	0	3	CIAF	
Cn1c(-c2ccccc2)nc2cccc3cccc1c32	205507	XUWNGBLFFSLDFH-UHFFFAOYSA-N	258.324	4.394	0	1	CIAF	
CCCC/C=C1/C[C@H]1c1[nH]c2ccccc2c(=O)c1C	13368135	GZTNAYHHLYSZJM-JEMSNHSXSA-N	267.372	4.440	0	1	CIAF	
CN(C)[C@H]1Cc2ccccc2[C@H](c2ccccc2Cl)C1	26820423	JPDOYLRZYOLBPB-WMLDXEAASA-N	285.818	4.348	0	1	CIAF	
Cc1cc(Cl)ccc1Oc1ccccc1CC(=O)O	28766155	RUTDLUPFRVPDCJ-UHFFFAOYSA-N	276.719	4.068	0	1	CIAF	
CC[C@H](C(=O)Nc1ccccc1N(C)CC)c1ccccc1	95555680	NOUQCLCPJWCAHM-INIZCTEOSA-N	296.414	4.275	0	1	CIAF	
Nc1nc2ccccc2c2cc(CC3CCCC3)oc12	96914090	YNEBZSQWYZQJFJ-UHFFFAOYSA-N	266.344	4.296	0	1	CIAF	
CC(C)c1ccc2c(c1)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3	238776273	FEUIRXLLMLGHDM-AZUAARDMSA-N	296.410	4.277	0	1	CIAF	
CCCCCn1c(=N)n(Cc2ccccc2)c2ccccc21	377444185	BZTNLNRFRRLRQZ-UHFFFAOYSA-N	293.414	4.161	0	1	CIAF	
Cc1cc2nc(-c3ccoc3C3CC3)[nH]c2cc1F	586900829	FNCWECNFMCEKMD-UHFFFAOYSA-N	256.280	4.148	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H]([C@@H](C)CC(C)C)CC2=O	587490737	UMBDJKJLCOFBQV-YVEFUNNKSA-N	290.403	4.361	0	1	CIAF	
COc1ccc(F)cc1[C@@H]1C[C@H]1CNCC1CCCCC1	1772620126	DDAQJNRLCZWQHC-GOEBONIOSA-N	291.410	4.108	0	1	CIAF	
Cc1cc(O)c2c(c1)O[C@]1(C(C)C)CC[C@H](C)C[C@H]21	2356283978	JEAPTBQDYOJQDQ-PPHDSNJXSA-N	260.377	4.391	0	1	CIAF	
C[C@@H](c1ccc(O)cc1)c1cn(C)c2ccccc12	203463327	BLAYSPYHRDRCJP-LBPRGKRZSA-N	251.329	4.036	0	3	CIAF	
COC(=O)c1c(N[C@H](C)c2ccccc2)[nH]c2ccccc12	14978463	NSBJUWWCMJOGBD-GFCCVEGCSA-N	294.354	4.128	0	1	CIAF	
Cc1ccc2nc(-c3cccc(C(C)(C)C)c3)oc(=O)c2c1	26646935	KKFSPLZJFJJTNM-UHFFFAOYSA-N	293.366	4.461	0	1	CIAF	
C[C@H](NC1=NCCCCC1)c1cccc2ccccc12	38438339	HXYINLUGRSVUCZ-AWEZNQCLSA-N	266.388	4.463	0	1	CIAF	
CN1C[C@@H]2CCCC[C@]2(c2ccc3ccccc3c2)C1	72111462	BIDMNSYJUSJTRE-RBUKOAKNSA-N	265.400	4.213	0	1	CIAF	
CC[C@@H](C)[C@H]1C=CCCCC(=O)N1Cc1ccc(C)cc1	102757984	CRLVLPNMCOKTOS-SJLPKXTDSA-N	285.431	4.478	0	1	CIAF	
CCCC/C=C/[S@](=O)c1cc(O)c2ccccc2c1O	169729658	HXWOELFSBHZPNB-OSICKASQSA-N	290.384	4.063	0	1	CIAF	
COc1cc2[nH]c(-c3cc4c(s3)CCC4)nc2cc1C	587036941	POZLHFIRXYRLNT-UHFFFAOYSA-N	284.384	4.097	0	1	CIAF	
CC(=O)c1ccc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c2c1	587168413	IFACZLRFRCRRSD-NSHDSACASA-N	298.317	4.045	0	1	CIAF	
Cc1c(F)cccc1Cc1cnc2cccc3c2c1CC3	587210413	RIUCAIHCHPQGFD-UHFFFAOYSA-N	277.342	4.372	0	1	CIAF	
CC[C@@]1(c2ccc(C)cc2)CC(=O)c2cc(C)cc(N)c2O1	587402768	HOHNJDBDTLJMHT-IBGZPJMESA-N	295.382	4.156	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H](C(C)C)C1)O2	587410223	YZSDBRQPCJLDPY-FZKQIMNGSA-N	287.403	4.127	0	1	CIAF	
Fc1cccc2c(Cc3cc4ccccc4[nH]3)c[nH]c12	1857604841	YGYQRHOQOUPIIZ-UHFFFAOYSA-N	264.303	4.379	0	1	CIAF	
CC(C)=CCCC(C)=CCc1cc(C=O)c(O)cc1O	2356284168	QNLRXEIUGHZEED-UHFFFAOYSA-N	274.360	4.146	0	1	CIAF	
CCc1ccc([C@@H](O)c2nc(-c3cccc(C)c3)c[nH]2)cc1	61926515	ZAQPAMWGXBUTCB-GOSISDBHSA-N	292.382	4.029	0	3	CIAF	
COc1ccc2nc(-c3ccccc3F)sc2c1	13831164	PPGLEUILAOUYQO-UHFFFAOYSA-N	259.305	4.111	0	1	CIAF	in-vitro
Cc1cccc(Nc2nccc(-c3cccs3)n2)c1	26658049	FZNHMGAEVKBDAK-UHFFFAOYSA-N	267.357	4.257	0	1	CIAF	
CCCCN(CCCC)[C@H]1C[C@H]1c1cccc(O)c1	28108596	PDBZVLNUNOGADS-IRXDYDNUSA-N	261.409	4.150	0	1	CIAF	
CC(C)=CCOc1cc(Nc2ccccn2)ccc1C	28569359	JJKQDFKMJLGNCC-UHFFFAOYSA-N	268.360	4.479	0	1	CIAF	
Cc1nc2c3c(ccn2c1C)CC[C@H](c1ccccc1)O3	28866939	AFCHDIUKBZSOPK-MRXNPFEDSA-N	278.355	4.017	0	1	CIAF	
C[C@@H]1C(=O)Oc2cc(-c3ccccc3)c(Cl)cc21	29248605	AIEPDTSWOZHORN-VIFPVBQESA-N	258.704	4.030	0	1	CIAF	
S=C(Nc1ccc(Cl)cc1)OCCc1ccccc1	40894432	QJZCPAJYWRUYOE-UHFFFAOYSA-N	291.803	4.296	0	1	CIAF	
CSc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3	45284499	RIZKGLUNPDBCNN-UHFFFAOYSA-N	294.379	4.051	0	1	CIAF	
c1ccc(-c2nnc(-c3c[nH]c4ccccc34)s2)cc1	64409747	SLXDLIMELAQIBE-UHFFFAOYSA-N	277.352	4.353	0	1	CIAF	
Cc1ccc(C)c(-c2cc(NC3CCCC3)ncn2)c1	82160191	ZPHCIXXQTMFWEY-UHFFFAOYSA-N	267.376	4.115	0	1	CIAF	
O=C(Nc1ccccc1)N1CCc2sccc2[C@H]1C1CC1	84653281	QXKHHDZVPSGWAX-MRXNPFEDSA-N	298.411	4.289	0	1	CIAF	
COc1cc(OC)c2c(-c3ccccc3)coc2c1	196882563	HXXIXJDDDOBIBJ-UHFFFAOYSA-N	254.285	4.117	0	1	CIAF	
Fc1ccc2c(c1)[C@H]1[C@@H]3CCC[C@H]3[C@H]2N2CCCC[C@H]12	253634419	NIHCLZDTSYUNDM-ICTVWZTPSA-N	271.379	4.248	0	1	CIAF	
Cc1cccc2nc(/C=C\c3ccc(F)cc3F)[nH]c12	587149402	GAZXSZYJSRMXHE-VURMDHGXSA-N	270.282	4.320	0	1	CIAF	
Cc1csc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1	587534776	FOBHLHBITPTMNR-OAHLLOKOSA-N	299.395	4.037	0	1	CIAF	
Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)C(F)(F)F	587624327	KZWAIXODXHEZEU-UHFFFAOYSA-N	275.657	4.183	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(-c3cnccn3)c(C)c2c1	587643395	DXVHMVMQUAIGSP-LLVKDONJSA-N	265.360	4.447	0	1	CIAF	
Cc1c(F)ccc2c1[C@]1(NCC2)c2ccccc2CC1(C)C	962373784	JNIKAJOIPPOCBB-HXUWFJFHSA-N	295.401	4.106	0	1	CIAF	
CCC[C@H]1CC[C@@H]2CC[C@@H](CCCCCC(C)=O)N12	14454624	ACPYOBRCKMOLFK-GVDBMIGSSA-N	265.441	4.321	0	1	CIAF	
CC(C)CCN1CC[C@]2(C)c3cc(F)ccc3C[C@H]1[C@@H]2C	26819584	QQOVHQPJWOEKRH-JVPBZIDWSA-N	289.438	4.396	0	1	CIAF	
OCc1[nH]c2ccc(Cl)cc2c1C1(c2ccccc2)CC1	84708059	NDXYHPYTJQLBDW-UHFFFAOYSA-N	297.785	4.394	0	1	CIAF	
O=NC=C1C=CN(Cc2csc3ccccc23)C=C1	139440236	WRYJKCYXFGLRMI-UHFFFAOYSA-N	268.341	4.395	0	1	CIAF	
CC(C)=CC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12	238776228	DUWZDVWHSSOOKT-AWNIVKPZSA-N	284.355	4.344	0	1	CIAF	
Cc1c([C@@H]2CCOC(C)(C)C2)nc2cccc3c2c1CC3	587215820	NSCZZKFFMOJKSB-CQSZACIVSA-N	281.399	4.314	0	1	CIAF	
Nc1ccc(/C=C/c2nc3cc(Cl)cc(F)c3[nH]2)cc1	587251543	IIYPEVKMCGVWPN-ZZXKWVIFSA-N	287.725	4.108	0	1	CIAF	
CC(C)C(=O)c1c(C(F)(F)F)[nH]c2cc(F)ccc12	587633757	LCNZXCGLOMZTCT-UHFFFAOYSA-N	273.229	4.165	0	1	CIAF	
Cc1c(-c2ccccc2Cl)[nH]c2c(C(=O)O)cccc12	587638084	IXRUVNGNZVNLJO-UHFFFAOYSA-N	285.730	4.495	0	1	CIAF	
CC(C)(C)[S@](C)(=O)=Nc1ccc(C(F)(F)F)cc1	1772584261	CJPABDVAQONZNT-SFHVURJKSA-N	279.327	4.233	0	1	CIAF	
CNc1ccc(-c2cc(=O)oc3ccc(Cl)cc23)cc1	1772586372	URDSXUQHONNYSK-UHFFFAOYSA-N	285.730	4.155	0	1	CIAF	
Cc1cccc2[nH]c(C(=O)NC3CCCCCCC3)cc12	1857603621	YIKXETPSNZCJEV-UHFFFAOYSA-N	284.403	4.319	0	1	CIAF	
CCC=CCCC(=O)[C@@H]1C=CCC=CCCCCC(=O)O1	2356594798	IUFQMYKCXZPNCD-KRWDZBQOSA-N	290.403	4.290	0	1	CIAF	
Oc1ccc2c(-c3nc4cc(F)c(O)cc4o3)cccc2c1	13583587	RUDNLZLPBZHTLX-UHFFFAOYSA-N	295.269	4.198	0	1	CIAF	
CN[C@H]1CC[C@@H](c2ccc(F)cc2)c2ccccc21	29313710	CTLHYRNHUKYGCI-YOEHRIQHSA-N	255.336	4.012	0	1	CIAF	
CC1=C[C@@H]2Cc3[nH]c4cc(Cl)ccc4c(=O)c3[C@H](C1)C2	45298778	HTKXCIXUSRZRRZ-WDEREUQCSA-N	285.774	4.178	0	1	CIAF	
S=C(Nc1ccccc1)OC/C=C/c1ccccc1	45495923	NGXSZVYTMOTFBB-JXMROGBWSA-N	269.369	4.113	0	1	CIAF	
NCc1ccc(C(F)(F)C(F)(F)c2ccccc2)cc1	60222852	BERWWRYSOWUCDG-UHFFFAOYSA-N	283.268	4.029	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC(F)(F)[C@@H]1N2C	100858021	ZYGIBURKMBXCNI-QKPAOTATSA-N	297.364	4.437	0	1	CIAF	
c1ccc(NC2=NCCC3(CCCCC3)S2)cc1	169308897	URBPSMFJFUSEAQ-UHFFFAOYSA-N	260.406	4.294	0	1	CIAF	
OCc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1	586895277	CXKMBIQOUVNNKI-UHFFFAOYSA-N	293.153	4.029	0	1	CIAF	
Fc1cc2c(cc1F)-c1nc3cccc4c3c(c1C2)CC4	587214045	VMJJDWWAZXPGSA-UHFFFAOYSA-N	279.289	4.183	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@@H]1C)CC2=O	587487477	ZXTPDFYGJSJYHL-SGTLLEGYSA-N	288.387	4.259	0	1	CIAF	
O=C1C[C@H](c2ccccc2F)Oc2c1ccc1c2CCCC1	587506563	UEIMVXVBKCPNTF-GOSISDBHSA-N	296.341	4.411	0	1	CIAF	
CSCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587533307	RYNOTONKZPAYMW-ZDUSSCGKSA-N	290.428	4.042	0	1	CIAF	
Cc1noc(C)c1C(c1ccccc1)c1ccccc1	4656171	SPKBSTPWEIICEB-UHFFFAOYSA-N	263.340	4.472	0	3	CIAF	
C[C@@H](Nc1ncnc2c1[nH]c1ccccc12)c1ccccc1	4617811	LITMWRKODNTXFW-GFCCVEGCSA-N	288.354	4.284	0	1	CIAF	
C[C@H]1C(=O)[C@H](C)[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1	17141162	UGXYFKZVHUXJED-OHDICMOHSA-N	293.410	4.256	0	1	CIAF	
Cc1ccc(C(=O)c2nccc3c2[nH]c2ccccc23)cc1	66066535	ZGYJLVBNTOHMOJ-UHFFFAOYSA-N	286.334	4.256	0	1	CIAF	
CC(C)[C@H]1[C@H]2c3ccccc3C[C@H](c3ccccc32)N1C	95607544	OEQJVUXXRVOFJA-AABGKKOBSA-N	277.411	4.386	0	1	CIAF	
CN(C)CC/C(=C1/C[C@@H]2CC[C@@H]1C2)c1ccccc1	100380545	YZIDXWNNAXTCQH-ANTVTUJRSA-N	255.405	4.212	0	1	CIAF	in-man
Fc1cc(F)c2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1	586884382	PGEJSWPAOOVNKW-WOLPVMLTSA-N	288.341	4.309	0	1	CIAF	
CCOc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587214830	VKJJTNLWHFRBDF-UHFFFAOYSA-N	275.351	4.399	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3cc4cc(N)ccc4o3)nc2c1	587253045	YYPISTCOPAXMOT-UHFFFAOYSA-N	277.327	4.175	0	1	CIAF	
C[n+]1ccc2cc(-c3ccccc3)nc3c2c1-c1ccccc1-3	1772587633	MAGBAQICCKXDEB-UHFFFAOYSA-N	295.365	4.374	0	1	CIAF	
C[C@@H](N1Cc2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2	1857756682	SQIIIEJSTZNZLF-XXWNAHEMSA-N	295.426	4.247	0	1	CIAF	
O=C(N[C@H](CC1=CCCCC1)c1ccccc1)C(F)(F)F	36381917	ZVKOMUUFTGMLEF-CQSZACIVSA-N	297.320	4.297	0	3	CIAF	
c1ccc(C2=Nc3c4c(nc5ccccc35)CCC[C@@H]4N2)cc1	3806819	CJBUKDOMILOKST-KRWDZBQOSA-N	299.377	4.294	0	1	CIAF	
CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccccc1O3	13805091	KAVZPHXMOSLALD-MRXNPFEDSA-N	295.382	4.050	0	1	CIAF	
COc1ccc2ccc(Cc3ccccc3)c(O)c2c1	27197369	VJZLFKYTZHSIIL-UHFFFAOYSA-N	264.324	4.145	0	1	CIAF	
Clc1cc2ncn(C3CCCC3)c2cc1Cl	40894230	LTZMVRWQQJBCFY-UHFFFAOYSA-N	255.148	4.458	0	1	CIAF	
Cc1ccc(-c2nnc(S)n2-c2c(C)cccc2C)cc1	64436412	QPKZXNKEKDRXHS-UHFFFAOYSA-N	295.411	4.148	0	1	CIAF	
Clc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1	72106051	NOZCKAAWPKPCNO-ONEGZZNKSA-N	254.720	4.387	0	1	CIAF	
Cc1ccc(-c2cc(NCc3ccccc3F)ncn2)cc1	82161238	OISPIRBEXZDELR-UHFFFAOYSA-N	293.345	4.203	0	1	CIAF	
Clc1nss/c1=N/c1ccc2ccccc2c1	100475648	BRPSNVZQLQOSPQ-WYMLVPIESA-N	278.789	4.244	0	1	CIAF	
CC[C@]12C[C@H]3C[C@@](N)(C1)C[C@@](c1ccccc1)(C3)C2	100801916	KMRHMPLKDOCESH-VDHUWJSZSA-N	255.405	4.016	0	1	CIAF	
CC1=Nc2ccccc2C[C@@H](c2ccccc2C)N1C	100886964	LVPWWUBOGLTLJN-SFHVURJKSA-N	264.372	4.274	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2c(F)c(F)c(F)c(F)c2[nH]1	586892202	VFVVDRDFPQAECA-QSGQRGAGSA-N	272.245	4.023	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCCC(C)C)O2	587403841	RYITYUXDZXERIH-KRWDZBQOSA-N	275.392	4.127	0	1	CIAF	
CC(C)=CCC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587403995	SODBEHPFKLBLEU-QGZVFWFLSA-N	273.376	4.048	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2ccc(C)nc2[nH]1	587952072	LPSFLVWHKLECJP-LNSITVRQSA-N	287.407	4.313	0	1	CIAF	
c1ccc(CNc2nccc3c2ncn3C2CCCC2)cc1	1772608478	ZSYOXIUHXQNOPS-UHFFFAOYSA-N	292.386	4.159	0	1	CIAF	
O=Cc1cc2c(cc1-c1ccc(Cl)cc1Cl)OCO2	1857541718	FIHWUOZGPVJYJV-UHFFFAOYSA-N	295.121	4.202	0	1	CIAF	
CN(CCc1ccccc1)[C@H]1CCc2ccsc2CC1	1911571113	OAKACACJLAKSFQ-KRWDZBQOSA-N	285.456	4.170	0	1	CIAF	
CC(=O)O[C@@H]1C[C@@H]2C(C)=CC[C@@H](C(C)C)[C@@H]2C=C1C	2356648525	FQGGURIZYRSKFD-VVLHAWIVSA-N	262.393	4.123	0	1	CIAF	
CC1(C)[C@H]2CC[C@]1(C)[C@@H](NC(=O)/C=C/c1ccccc1)C2	13124350	BKLKCCUOVOUKDJ-YWDJBNJMSA-N	283.415	4.031	0	1	CIAF	
O[C@H](/C=C/C=C\c1ccccc1)CCc1ccccc1	15121919	OVURIZIJDDTXJS-LKNACKPASA-N	264.368	4.250	0	1	CIAF	endogenous,in-man
CC(=O)O[C@@]12CCC[C@@](C)(CC[C@H]3[C@H]1CC3(C)C)C2	256600544	SJDDHMSVZMBJPH-HDEZJCGLSA-N	264.409	4.325	0	1	CIAF	endogenous,in-man
Fc1cc(F)c2[nH]c([C@H]3C[C@]34CCc3ccccc34)nc2c1	586883273	AJRBTZGDRSJKEA-ACJLOTCBSA-N	296.320	4.213	0	1	CIAF	
COc1cccc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc12	587033212	HGGKOIIGDZHBDY-JTQLQIEISA-N	298.411	4.425	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(Cl)nc3[nH]2)c1	587162727	YNPWQWKCZYLSBA-WDEREUQCSA-N	287.725	4.022	0	1	CIAF	
Cc1ccc([C@@H]2Cc3nc4cccc5c4c(c32)CC5)cc1	587215201	JICVABMDAGFVFV-INIZCTEOSA-N	271.363	4.330	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)C(F)F)c2c1	587640001	BBLMYWCQVQACLE-MRVPVSSYSA-N	265.303	4.438	0	1	CIAF	
Cc1ccc(C2=C(c3ccccc3Cl)C(=O)OC2)cc1	1857771782	NLEZHDBPOIMKOS-UHFFFAOYSA-N	284.742	4.116	0	1	CIAF	
COc1ccc(O)c2c1CC=C(C)CCC=C(C)C2	2356735391	SZKZGGBNARQQFB-UHFFFAOYSA-N	258.361	4.172	0	1	CIAF	
CCCCNC(=O)N(O)[C@@H](C)c1cc2ccccc2s1	13762817	DIKUZHBWLHPFRD-NSHDSACASA-N	292.404	4.163	0	1	CIAF	
COc1ccc2c(Oc3cccnc3)c3ccoc3nc2c1	29044160	XXTNKZBBEQAHGV-UHFFFAOYSA-N	292.294	4.177	0	1	CIAF	
Cc1cc(C)cc(Nc2nccc(-c3ncc(C)s3)n2)c1	40892593	LZQTVVQZQUWSAI-UHFFFAOYSA-N	296.399	4.269	0	1	CIAF	
CC(C)=CN1CCn2c(=S)[nH]c3ccc(Cl)c(c32)C1	101703651	QELZVZAEUOTTEF-UHFFFAOYSA-N	293.823	4.092	0	1	CIAF	
CSc1ccc2nc(-c3cnc(Cl)s3)[nH]c2c1	587022968	GTHODZGDLKRYPC-UHFFFAOYSA-N	281.793	4.062	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@@H]1C[C@H]3CC[C@H]1C3)O2	587402139	ABGCPKRHPASLHL-MNUAXYBXSA-N	299.414	4.127	0	1	CIAF	
O=Cc1cccc(Nc2ccnc3cc(Cl)ccc23)c1	1772633252	NCADCVCPPWLYND-UHFFFAOYSA-N	282.730	4.444	0	1	CIAF	
COc1ccc(C[C@H](O)C2=C(C)CCCC2(C)C)cc1	1857758761	FYHISYHBUHIFHI-INIZCTEOSA-N	274.404	4.125	0	1	CIAF	
COc1ccccc1-c1cc(=O)c2ccccc2n1C1CC1	1663431	CHZBNGCXOVADFT-UHFFFAOYSA-N	291.350	4.012	0	1	CIAF	
Cc1ccc([C@@H]2SCc3nc4ccccc4n32)cc1	5504054	FQIOKSYXWYQRQN-INIZCTEOSA-N	266.369	4.138	0	1	CIAF	
CCOc1ccc(C[C@@H](C)NCCCc2ccccc2)cc1	13735986	JNGOZXBXXKVROX-QGZVFWFLSA-N	297.442	4.239	0	1	CIAF	
O=C(O)CCCCC1c2ccccc2-c2ccccc21	13741268	UETWEUAAPBKSSL-UHFFFAOYSA-N	266.340	4.444	0	1	CIAF	
CCCC(=O)Nc1c2c(nc3ccccc13)CC[C@H](C)C2	29316167	FCBKFXXXKHJQRX-LBPRGKRZSA-N	282.387	4.098	0	1	CIAF	
CCOC(=O)c1sc2ccccc2c1Nc1cccnc1	45495571	KVYKXZVRSXHFBC-UHFFFAOYSA-N	298.367	4.217	0	1	CIAF	
NCCc1ccccc1C(F)(F)C(F)(F)c1ccccc1	60222709	ZEUIRVZISBPUBQ-UHFFFAOYSA-N	297.295	4.072	0	1	CIAF	
CCn1c2ccccc2c2cc(-c3ccccc3)oc(=O)c21	72110892	AQRLTKATUZPKPB-UHFFFAOYSA-N	289.334	4.435	0	1	CIAF	
CCCCCNc1ncc(-c2ccc(Cl)cc2)[nH]1	72112320	WXJRGVSQWOFLTA-UHFFFAOYSA-N	263.772	4.332	0	1	CIAF	
COc1ccc(/C=C/C(=O)n2ccc3cc(F)ccc32)cc1	72118308	UEYIUEIBNPSQMF-RUDMXATFSA-N	295.313	4.143	0	1	CIAF	
CCCCCN(CCC)[C@@H]1CCc2c(O)cccc2C1	169326440	DQHIIGLGSPKQMI-MRXNPFEDSA-N	275.436	4.152	0	1	CIAF	
Cc1cc(C)c2[nH]c(C[C@@H]3OCCc4ccsc43)nc2c1	587035544	RXBQIGFHMLWEHZ-AWEZNQCLSA-N	298.411	4.098	0	1	CIAF	
Cc1c(F)ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c12	587160484	CNCXNJRUPOJJIY-STQMWFEESA-N	284.309	4.421	0	1	CIAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2cccc(C(C)(C)C)c2[nH]1	587962484	JQFJTBSXLBCICK-NEPJUHHUSA-N	284.403	4.018	0	1	CIAF	
FC1(F)C[C@H]1[C@@H]1c2ccsc2CCN1Cc1ccco1	962712477	UTVDQPNLTKSDLD-JSGCOSHPSA-N	295.354	4.096	0	1	CIAF	
Cc1cc(O)cc(O[C@@H]2C[C@H](C)CC=C2C(C)C)c1	2356737354	LFNOQWKPDBPISO-SJKOYZFVSA-N	260.377	4.460	0	1	CIAF	
Clc1cccc(-c2cccc3nccn23)c1Cl	61930396	FPAMBSXDRJXWGR-UHFFFAOYSA-N	263.127	4.308	0	3	CIAF	
CCc1c(-c2ccc(O)cc2)c2ccc3cccc1n32	8637	GBHFDPQPLXKNIU-UHFFFAOYSA-N	261.324	4.465	0	1	CIAF	
Cc1cc(-c2ccccc2)c(C2=CN3CCC2CC3)o1	13766635	QCUQACXEVHRHIF-UHFFFAOYSA-N	265.356	4.322	0	1	CIAF	
COc1cccc(-c2cc(=O)c3cc4ccoc4cc3o2)c1	14677226	URNICEODGHJCAQ-UHFFFAOYSA-N	292.290	4.215	0	1	CIAF	
Cc1ccc(-c2c(-c3cccc(C)n3)nn3c2CCC3)cc1	27107198	KEEGDIYRIATLIW-UHFFFAOYSA-N	289.382	4.175	0	1	CIAF	
c1ccc(-c2nc3n(c2-c2ccccc2)S3)cc1	27636900	IJMZRZWFIZOGLC-UHFFFAOYSA-N	250.326	4.086	0	1	CIAF	
Cc1cccc(C)c1CNc1nccc2c1cc(C)n2C	49208398	GQQOBKGSKQCRQT-UHFFFAOYSA-N	279.387	4.111	0	1	CIAF	
Cc1c(Cl)cccc1/N=c1\ssnc1Cl	66113879	QYHRSJHZAKVRAS-XFXZXTDPSA-N	277.201	4.052	0	1	CIAF	
C[C@@H]1CCc2cccc(NC(=O)c3cccnc3Cl)c21	103177254	WXMYXPGJUFJAIO-SNVBAGLBSA-N	286.762	4.037	0	1	CIAF	
C[C@@]12C=Cc3occc3[C@@H]1CC[C@]13C[C@H](O)[C@@H](CC[C@H]12)C3	299804469	CFQVCHDGVRHXNM-DGARUKMUSA-N	284.399	4.357	0	1	CIAF	
C[C@@H](F)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587103259	JYBXKTCAETUHGP-SNVBAGLBSA-N	277.298	4.477	0	1	CIAF	
Cc1ccc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2c1	587133006	NPVCYIZTNNRUHI-UHFFFAOYSA-N	258.271	4.125	0	1	CIAF	
c1ccc2oc(Cc3cnc4cccc5c4c3CC5)nc2c1	587213321	VIGQYCAXCWAVIH-UHFFFAOYSA-N	286.334	4.065	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1cccc(C)c1C)O2	587405964	OPJFDIYUQBOKDU-LJQANCHMSA-N	295.382	4.075	0	1	CIAF	
O=C1C[C@]2(CCC23CCC3)Oc2c1ccc1c2CCCC1	587529035	IDBMLSNLYCWWBB-IBGZPJMESA-N	282.383	4.234	0	1	CIAF	
Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)sn1	587538135	NTDYLHJENFCLLV-OAHLLOKOSA-N	299.395	4.037	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2cccc(C(=O)O)c2[nH]1	587966703	DYYUNSHFYUYKMB-ZRDIBKRKSA-N	284.359	4.411	0	1	CIAF	
C/C(=C\c1nc2ccc(C)nc2[nH]1)C1CCCCC1	587969560	ZKJAAECXNCBDDQ-ZHACJKMWSA-N	255.365	4.250	0	1	CIAF	
Cc1ccc2oc(/C=C/C=C/c3ccncc3)nc2c1	1857564637	OGJMUAMXSPQQDP-ZUVMSYQZSA-N	262.312	4.258	0	1	CIAF	
COc1cc(OC)cc([C@H]2CC[C@@H](c3ccccc3)O2)c1	1857640896	KDUXVIHQMVJBPM-ZWKOTPCHSA-N	284.355	4.297	0	1	CIAF	
CC1=C2C[C@]3(C)CC[C@H](C(C)C)[C@@]34C[C@H](C)[C@@]2(O4)[C@@H](O)C1	2356752265	HLCNZOPEOXZUQN-KLACQSGDSA-N	290.447	4.078	0	1	CIAF	
CC(=O)CCC=C(C)CCC(=O)C(C)(C)CCCC(C)=O	2356847516	OXBIOADVRXSHTI-UHFFFAOYSA-N	294.435	4.437	0	1	CIAF	
CCn1cc(C2=N[C@@H](c3ccccc3)CO2)c2ccccc21	3029761	DMNNCTYBAVBERL-QGZVFWFLSA-N	290.366	4.179	0	3	CIAF	
CCCCC[C@H](O)[C@H](C)C=C1SCCCS1	1649377	DUKKPKIZMOMICQ-NEPJUHHUSA-N	260.468	4.275	0	1	CIAF	
C1=C(c2cncc(-c3ccccc3)c2)[C@@H]2CC[C@H](CC1)N2	26670410	DXMUMJDAIAZCTE-HKUYNNGSSA-N	276.383	4.046	0	1	CIAF	
Oc1ccc(CCC2=NO[C@@H](CCc3ccccc3)C2)cc1	49068708	ONHQPMJJYHOEIW-IBGZPJMESA-N	295.382	4.103	0	1	CIAF	
CC(=O)c1cc2c(c3c1CC(C)=CC3)OC(C)(C)CC2	85493323	CRFWZNSHRNIGSG-UHFFFAOYSA-N	270.372	4.038	0	1	CIAF	biogenic,in-vitro
Cc1cc(=O)[nH]c2cc(-c3ccccc3Cl)ccc12	96906611	AHUGREKQVFSUNY-UHFFFAOYSA-N	269.731	4.157	0	1	CIAF	
CN1N=C(c2ccccc2)C[C@@H]1c1cccc(Cl)c1	96921804	SZYNJYNLKVJZCG-MRXNPFEDSA-N	270.763	4.121	0	1	CIAF	
Cc1cccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586883009	FEOWZWALHUXAIW-UYAYXHRUSA-N	266.388	4.339	0	1	CIAF	
Cc1cc2[nH]c(-c3ccc(Cl)cc3)nc2cc1F	587068682	DPOHTCXFHDZNDG-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
Cc1ccc2nc(C3CC(F)(c4cccc(F)c4)C3)[nH]c2n1	587131775	SWUVFHPKQXMXKR-UHFFFAOYSA-N	299.324	4.148	0	1	CIAF	
CC(=O)c1ccc2nc(/C=C\c3ccc(C)c(F)c3)[nH]c2c1	587146191	CORYEFJGTNQKNO-YVMONPNESA-N	294.329	4.383	0	1	CIAF	
CCOC(=O)[C@H](F)c1[nH]c2c(C)cc(Cl)cc2c1C	587624673	RDJKBXCLBHLDLY-LLVKDONJSA-N	283.730	4.012	0	1	CIAF	
Cc1ccc(C(=O)[C@H]2CCCc3c(C)ccnc32)cc1C	3794299	URTCMQOCVGQUCS-KRWDZBQOSA-N	279.383	4.310	0	1	CIAF	
CC(C)c1ccc2c(c1)OC[C@H](Cc1ccccc1)[C@H]2O	26380994	OJNGOFXPXHHONH-QFBILLFUSA-N	282.383	4.095	0	1	CIAF	in-vivo
C[C@H]1C2c3ccccc3C(c3ccccc32)[C@H]1CN(C)C	26968017	SWRJSMRXMMXPDT-XBOBTTFXSA-N	277.411	4.091	0	1	CIAF	
O=C(c1ccccc1)C1CCN(Sc2ccccc2)CC1	27739077	XCSHDHHVLDDDFR-UHFFFAOYSA-N	297.423	4.289	0	1	CIAF	
Clc1ccc(Cn2cncc2-c2ccccc2)cc1	45355709	ILEPDNSLDAJTII-UHFFFAOYSA-N	268.747	4.252	0	1	CIAF	in-vivo
Clc1cccc(-c2cncc([C@@H]3C[C@@H]4CC[C@@H]3N4)c2)c1	100580163	NQAZAJCJFXHLDK-ULQDDVLXSA-N	284.790	4.010	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@H]1N2C	100812576	RRYKNJJWPDGZLY-YYIAUSFCSA-N	261.384	4.192	0	1	CIAF	
CCOC(=O)c1ccc(COc2ccc(C)cc2C)cc1	169343355	LHJLLYHYFMBZLH-UHFFFAOYSA-N	284.355	4.059	0	1	CIAF	
CC[C@H](Oc1ccccc1)C(=O)c1coc2ccccc12	587280642	OSPGFVQYXVMUQA-INIZCTEOSA-N	280.323	4.473	0	1	CIAF	
C[C@@]1(c2ccoc2)NCCc2cccc(-c3ccccc3)c21	962676539	ZOAMXGVRXWXMAZ-FQEVSTJZSA-N	289.378	4.356	0	1	CIAF	
CCCN1CCc2cccc3c2[C@H]1Cc1ccccc1-3	2386801	YUSPOIGOKXQAJK-GOSISDBHSA-N	263.384	4.219	0	1	CIAF	
CN(C1CC1)[C@@H]1Cc2ccccc2[C@H](c2ccccc2)C1	26829642	LQGYIAVQZBPJLD-QUCCMNQESA-N	277.411	4.228	0	1	CIAF	
c1ccc(-c2ncc(-c3ncc(-c4ccccc4)o3)cn2)cc1	118625218	IACNCMNFBHGVCL-UHFFFAOYSA-N	299.333	4.466	0	1	CIAF	
CC(C)C[C@@H](CN(C)C)c1cc2c3c(cccc3n1)CC2	587214304	XGAKAUZQWUHSIR-INIZCTEOSA-N	282.431	4.025	0	1	CIAF	
CC1=C(C)C[C@@H]([C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	587405784	NHEOPDALZFNWFY-SUMWQHHRSA-N	285.387	4.048	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]3CCCC[C@H]31)O2	587408130	MTQRXVNZCNYQQR-MUKKUYKPSA-N	299.414	4.272	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H](c1cccs1)CC2=O	587495763	SYZVBHWBNCSCTQ-CQSZACIVSA-N	288.368	4.113	0	1	CIAF	
Cc1cc2c(cc1F)[C@](C)(c1cccc3[nH]ccc13)NCC2	962302502	SYHMUNAZUCYBRS-IBGZPJMESA-N	294.373	4.025	0	1	CIAF	
CCCCCCN1CCN(c2cccc3ccoc23)CC1	13738325	YKUWXGOULVGNCV-UHFFFAOYSA-N	286.419	4.135	0	1	CIAF	
O=C(O)CCCCCCc1ccc(Cc2ccncc2)cc1	26848593	ZTBVKSMKECWZOH-UHFFFAOYSA-N	297.398	4.250	0	1	CIAF	
CN(C)CCCC1c2ccccc2Cc2ccccc21	27722246	LRTHKJMSTYBFFO-UHFFFAOYSA-N	265.400	4.065	0	1	CIAF	
CCCCCc1cnc(NC(=O)Cc2ccccc2)s1	28397510	MVVBBRZSUPAWGG-UHFFFAOYSA-N	288.416	4.057	0	1	CIAF	
CC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccccc1	28525072	IRNSDCUGDAVGDQ-QGZVFWFLSA-N	298.773	4.038	0	1	CIAF	
C[C@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	71316832	DNNVZNLABQAGQG-LBPRGKRZSA-N	285.774	4.396	0	1	CIAF	
Cc1ccccc1Cn1cc(/C=C/C(=O)O)c2ccccc21	84617351	IYVQZIMJKBBSFF-ZHACJKMWSA-N	291.350	4.096	0	1	CIAF	
CC(=O)Nc1cc2ccc(-c3cc(F)ccc3C)cc2cn1	169699943	AKHXFPNTRDRWMA-UHFFFAOYSA-N	294.329	4.308	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C[C@@H](C)c1ccccc1)O2	587405310	KJOTZCFSVUBGSA-UKRRQHHQSA-N	295.382	4.105	0	1	CIAF	
CCC[C@H](c1nc2cc(OC)c(F)cc2[nH]1)C(C)C	587955719	URYLADPKONKJMY-JTQLQIEISA-N	264.344	4.250	0	1	CIAF	
O=C(c1ccccc1)c1ccc2nc(C=C3CCC3)[nH]c2c1	587965242	QIUWIXGNNSNKAY-UHFFFAOYSA-N	288.350	4.361	0	1	CIAF	
C/C(=C/c1nc2ccc(C(=O)O)cc2[nH]1)C1CCCCC1	587967513	KTDUJXSBMSTETQ-LUAWRHEFSA-N	284.359	4.245	0	1	CIAF	
C/C(=C\c1nc2ccc([C@H](N)N=O)cc2[nH]1)C1CCCCC1	587968751	SNSFDRCUTDJQSA-QXLXQBSBSA-N	298.390	4.270	0	1	CIAF	
CCCCCC[C@@H](O)C=CC=CC=CCCCC(=O)O	2356399090	MLTVEFDQTCQSSZ-MRXNPFEDSA-N	280.408	4.241	0	1	CIAF	
C[C@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21	29250741	YTURFAGTNWFVSC-RBUKOAKNSA-N	263.384	4.143	0	1	CIAF	
CN(C)[C@H]1C[C@@H](c2ccc(F)c(F)c2)c2ccccc21	29482132	AQPODZLKHFVDGO-YOEHRIQHSA-N	273.326	4.103	0	1	CIAF	
CC1(C)N=C(c2ccc(Cl)cc2Cl)N(O)C1(C)C	40407902	JQXHURMCHPVKDU-UHFFFAOYSA-N	287.190	4.002	0	1	CIAF	
CC(C)=CCn1ccc2nc(-c3ccccc3)nc-2c1	100065561	OZLGDEKRQJTFHF-UHFFFAOYSA-N	263.344	4.016	0	1	CIAF	
CN(Cc1ccccc1)C12C[C@]3(C)CC1C[C@@]3(C)C2	101560068	XAKAWYYFDSWFAX-SAGYGOJTSA-N	255.405	4.087	0	1	CIAF	
O=C(O)Cc1cc(-c2ccccc2)c2ccccc2c1	169315490	ITBHHSOARJVRSV-UHFFFAOYSA-N	262.308	4.134	0	1	CIAF	
COc1cc(-c2cc3ccccc3s2)cc(C=O)c1O	169699626	QYPWXZKJWIPVEU-UHFFFAOYSA-N	284.336	4.095	0	1	CIAF	
Fc1ccccc1Cc1cc2c3c(cccc3n1)CC2	587212636	KEFAHVSZLKBPRX-UHFFFAOYSA-N	263.315	4.063	0	1	CIAF	
Cc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1	587529449	CGWWDGPMXYXIED-QGZVFWFLSA-N	282.339	4.173	0	1	CIAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2cccc(C)c2[nH]1	587929165	GMJXZXFQEAGDBR-AUUYWEPGSA-N	292.382	4.325	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2cc(C(F)(F)F)cnc2[nH]1	587966984	JADVFFYMLSUUEF-PSASIEDQSA-N	281.281	4.046	0	1	CIAF	
C[C@@H]1CN=C(c2ccc(Cl)cc2)c2c3ccccc3nn21	206061537	RFFAHEUGIHHUKV-LLVKDONJSA-N	295.773	4.102	0	3	CIAF	
CC(C)(O)c1cc(-c2ccc(Oc3ccccc3)cc2)no1	5726855	XKVGLNGASDXKLG-UHFFFAOYSA-N	295.338	4.361	0	1	CIAF	
c1ccc(-c2nc3cnccn3c2NC2CCCCC2)cc1	6025712	DVAXVUYGVGRJNV-UHFFFAOYSA-N	292.386	4.141	0	1	CIAF	
Brc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1	72105386	MGYSHTCONAZCOQ-ONEGZZNKSA-N	299.171	4.496	0	1	CIAF	
COC1=C2C=CO[C@@H]2C=C/C1=C\C=C/c1ccccc1	95914641	HKKZOACEVJJVAR-HADRNTOYSA-N	264.324	4.009	0	1	CIAF	biogenic,in-vitro
O=C(Nc1ccc2ccccc2c1)[C@@H]1C[C@@H]2CC[C@@H]1C2	102913190	KPTCFZBEMVTSKM-SRCQZFHVSA-N	265.356	4.215	0	1	CIAF	
Cc1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1	587017042	HACCHBYBFHGWDV-UHFFFAOYSA-N	295.367	4.179	0	1	CIAF	
CSc1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2c1	587053825	IXFRRRXYQKNIMA-UHFFFAOYSA-N	290.775	4.311	0	1	CIAF	
Cc1scnc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587536112	RKJIAIKZZRPLKE-HNNXBMFYSA-N	299.395	4.037	0	1	CIAF	
Cc1ccc(-c2csc([C@H](C)Cn3cccn3)n2)cc1C	587921345	WFYTYKAYMWJCIR-CQSZACIVSA-N	297.427	4.427	0	1	CIAF	
COc1cc(-c2ccccc2)cn2c1nc1ccccc12	1857129	FPMGSWJXNWIVDN-UHFFFAOYSA-N	274.323	4.163	0	1	CIAF	
Cc1cccc2c1Oc1ccccc1[C@H]2SCCCN	25966447	PXXALRFKQWAAFL-QGZVFWFLSA-N	285.412	4.272	0	1	CIAF	
CC1(C)C(=S)N(c2ccc(Cl)cc2)c2ncccc21	26650415	PLWGXWBLEQAHLE-UHFFFAOYSA-N	288.803	4.492	0	1	CIAF	
Fc1ccc([C@@H](c2ccc3[nH]ccc3c2)n2ccnc2)cc1	28569881	QEIMYMUHXAWDPE-SFHVURJKSA-N	291.329	4.141	0	1	CIAF	
CCC[C@H]1CC[C@@H]2CC[C@@H](CCCCC[C@H](C)O)N12	28756930	JLXFCRGBJHNVNU-MWDXBVQZSA-N	267.457	4.113	0	1	CIAF	
O=C(O)Cc1ccccc1Oc1cc(Cl)ccc1Cl	28766217	HILQNSJZHYWHCF-UHFFFAOYSA-N	297.137	4.413	0	1	CIAF	
CC[C@@H]1N(C)[C@H](C)CC1(c1ccccc1)c1ccccc1	34003513	RODQCWPQPPLNGP-APWZRJJASA-N	279.427	4.475	0	1	CIAF	
Cc1cccc(C)c1SC[C@H](N)c1ccccc1	40836064	GYWGQEQEHSQUQC-HNNXBMFYSA-N	257.402	4.096	0	1	CIAF	
CN1[C@H](Cc2ccccc2)CCC[C@@H]1Cc1ccccc1	40860478	ZGOBYXXVUBHUTO-BGYRXZFFSA-N	279.427	4.325	0	1	CIAF	
CCCCCCOc1ccc(C(=O)CCN(C)C)c(C)c1	43076412	RHEGDSAQFULXJD-UHFFFAOYSA-N	291.435	4.089	0	1	CIAF	
Cc1ccc([C@H]2CC(=O)c3ccc(C)cc3O2)cc1	45365125	MIEPNGHJBCGJAW-MRXNPFEDSA-N	252.313	4.010	0	1	CIAF	in-vivo
CCCCCC[C@@H](C)COC(=O)c1ccc(C(=O)O)cc1	139498096	IIPBQAKSDOMOJH-CYBMUJFWSA-N	292.375	4.148	0	1	CIAF	
Cc1ccc2c(ccc3nc(-c4ccc(F)c(F)c4)[nH]c32)n1	587145899	VDOYFLLKPPYEJX-UHFFFAOYSA-N	295.292	4.365	0	1	CIAF	
CC(=O)c1ccc2nc(/C=C/c3ccc(F)cc3F)[nH]c2c1	587149371	FKUDQOQMOGMZFZ-QPJJXVBHSA-N	298.292	4.214	0	1	CIAF	
CSC(C)(C)Cc1cc2c3c(cccc3n1)CC2	587216647	INJQYQCTOXBRJE-UHFFFAOYSA-N	257.402	4.018	0	1	CIAF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3cccc(O)c3[nH]2)C1	587969026	KSNNNYCYJKNRFO-GHMZBOCLSA-N	258.365	4.198	0	1	CIAF	
CCC=CCC[C@H]1CCc2cc(=O)c3ccccc3n2C1	2356506895	RMFXHXDHNPFBOH-HNNXBMFYSA-N	281.399	4.310	0	1	CIAF	
Cc1ccc(C(=O)CC(Cl)=C(Cl)Cl)cc1	6522453	ZOZDGQZLQYLOMU-UHFFFAOYSA-N	263.551	4.453	0	1	CIAF	
N=C(c1ccccc1)C1(N2CCCCC2)CCCCC1	13823957	YLLKWGGUFIEFMP-UHFFFAOYSA-N	270.420	4.243	0	1	CIAF	
CC(C)c1ccc(N2C(=O)C(C)(C)c3cccnc32)cc1	26640941	RQEKBEWNYDDHLJ-UHFFFAOYSA-N	280.371	4.161	0	1	CIAF	
C[C@@H](c1ccc(Nc2ccccc2)cc1)n1ccnc1	40835945	UKUZQWGBVJLTAU-AWEZNQCLSA-N	263.344	4.236	0	1	CIAF	
CSc1nnc(-c2cccs2)c(-c2cccs2)n1	96930040	OJQRKTIEYULHNJ-UHFFFAOYSA-N	291.426	4.051	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2cccc3occc23)C1	164925019	CZRBQWFOPMBTQM-QGZVFWFLSA-N	263.340	4.010	0	1	CIAF	
CN(C)c1ccc(/C=C/c2c(F)cccc2Cl)nc1	299835333	YVDUOFPYQRPTAN-VQHVLOKHSA-N	276.742	4.111	0	1	CIAF	
CCc1ccc(-c2nc3cc4[nH]ncc4cc3[nH]2)cc1CC	586880491	ZVIJNDWABHGRDZ-UHFFFAOYSA-N	290.370	4.231	0	1	CIAF	
Fc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1F	586904615	ZJUBTSXOCIVAFJ-UHFFFAOYSA-N	298.292	4.373	0	1	CIAF	
O=C1C[C@H](C2CC3(CC3)C2)Oc2c1ccc1c2CCCC1	587524675	LUXBQUVJWPEOJL-QGZVFWFLSA-N	282.383	4.089	0	1	CIAF	
Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)o1	587533650	SEEFXLZBYVMVRH-SFHVURJKSA-N	296.366	4.482	0	1	CIAF	
Fc1ccc2c(-c3cnccn3)c(-c3ccccc3)[nH]c2c1	587637192	XUUVIBFHOXGGPY-UHFFFAOYSA-N	289.313	4.431	0	1	CIAF	
Cc1c(O)ccc2c(-c3ccccc3Cl)cc(=O)oc12	1857629754	XQDIURKXLMVHAX-UHFFFAOYSA-N	286.714	4.127	0	1	CIAF	
S=c1nc2c(c[nH]1)C1c3ccccc3C2c2ccccc21	6576086	VQHLPXUCLDCKEW-UHFFFAOYSA-N	288.375	4.126	0	1	CIAF	
Cc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)c(C)c1	98082153	BUDSHKNXNJDUFO-OAHLLOKOSA-N	287.309	4.100	0	1	CIAF	
C[C@@H]1c2c([nH]c3ccc(Cl)cc23)C[C@@H]2CCN(C)C[C@H]21	169373558	HSELXWOXZVCNKH-MJVIPROJSA-N	288.822	4.049	0	1	CIAF	
CC(=O)O[C@H]1CC(C)=C[C@H]2C(=C(C)C)CC[C@H](C)[C@@H]12	238773009	CWMAZHJECLOCQL-OSMBCOQSSA-N	262.393	4.267	0	1	CIAF	
Cc1ccc2nc([C@@H](C)SCc3ccccc3)[nH]c2n1	586961114	FRTRYWUTFMKTGM-GFCCVEGCSA-N	283.400	4.261	0	1	CIAF	
Cc1cncc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c12	587109894	QAGHSIMDQJLYEI-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)-c1ccsc1CC4)CC2	587358626	DLORGRXJMKNSOR-UHFFFAOYSA-N	263.365	4.161	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H]1CCCC(C)(C)C1)O2	587406707	ULHJSDGNZSTMIV-BLLLJJGKSA-N	287.403	4.127	0	1	CIAF	
Fc1ccc(-c2csc(CCc3ccncc3)n2)cc1	587923035	MJBFKSRWCDNAIL-UHFFFAOYSA-N	284.359	4.129	0	1	CIAF	
CCC[C@H](c1nc2c(Cl)ccnc2[nH]1)C(C)C	587954566	ADNHDKKOVKCSAF-VIFPVBQESA-N	251.761	4.151	0	1	CIAF	
CCCC/C=C/c1nc2ccc(C(C)(C)C)nc2[nH]1	587965613	NVCCAKZQRXATFN-CMDGGOBGSA-N	257.381	4.459	0	1	CIAF	
C1=C[C@@H]2C[C@H]1C[C@H]2c1nc2cc3ccccc3cc2[nH]1	587967373	ODEWZZCGBCKYFS-NILFDRSVSA-N	260.340	4.396	0	1	CIAF	
c1ccc(CCC[C@@H]2COc3ccccc3C2)cc1	1772592295	GYZAHBWQZGJCIP-INIZCTEOSA-N	252.357	4.261	0	1	CIAF	
COc1cc(Nc2cccc(C(=O)O)c2)c2ccccc2c1	1857582241	HMFCVXCVYHSOTB-UHFFFAOYSA-N	293.322	4.290	0	1	CIAF	
O=C(CCC1CCC(c2ccccc2)CC1)N1CCCC1	1857619908	BRBQUWLNVGOOHO-UHFFFAOYSA-N	285.431	4.363	0	1	CIAF	
Cn1nccc1-c1ccc(Oc2nccc3occc23)cc1	1857648467	ZYVVTSUQLCQHJC-UHFFFAOYSA-N	291.310	4.021	0	1	CIAF	
CCCCCC[C@@H](C)OC(=O)c1cnc2ccccc2n1	5973094	ZPKWTGLZNWSDEH-CYBMUJFWSA-N	286.375	4.146	0	1	CIAF	
COC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC	13524372	CKWNMUMZTLDHQL-SIPCROHCSA-N	282.424	4.283	0	1	CIAF	
Cc1ccc(C(=O)[C@@H]2CCCc3c(C)ccnc32)cc1	13602684	VBWYYWWXGWNWSL-MRXNPFEDSA-N	265.356	4.001	0	1	CIAF	
C[n+]1oc(/C=C\c2ccccc2)cc1/C=C/c1ccccc1	33388847	YHCUQECOTTUTIV-GQJHWZHGSA-N	288.370	4.445	0	1	CIAF	
CCCC[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	45290486	WSLDIWPVDFGUNH-CQSZACIVSA-N	281.827	4.470	0	1	CIAF	in-vivo
CCCC/C(C)=C1/OC(=O)N(c2ccc(Cl)cc2)C1=O	103283232	KQJXFTDVPGZIDH-JLHYYAGUSA-N	293.750	4.287	0	1	CIAF	
C[C@@H](N=O)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587104554	RMCZHVTYJKMXEW-SNVBAGLBSA-N	288.306	4.274	0	1	CIAF	
Cc1c(F)ccc2nc(C3(F)CCCCC3)[nH]c12	587132788	VDDNDOFCCYBRKA-UHFFFAOYSA-N	250.292	4.139	0	1	CIAF	
Cc1ccc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c2c1	587152176	XCPBVAYANSCHNV-SNVBAGLBSA-N	288.297	4.290	0	1	CIAF	
CC(=O)c1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12	587634938	VSLZZDYWQCVKMS-UHFFFAOYSA-N	271.266	4.316	0	1	CIAF	
CC(C)Nc1c(-c2ccccc2)[nH]c2c(C(=O)O)cccc12	587638992	XWJYJQYORZLJHU-UHFFFAOYSA-N	294.354	4.353	0	1	CIAF	
CCCC/C=C/c1c(C)cc(C)c2[n+]1C[C@H](C)CC2	1911573216	IAIXCJAOKAUTQJ-MYSGNRETSA-N	258.429	4.377	0	1	CIAF	
CC(=O)CCC=C(C)CC[C@@H]1[C@@H]2C[C@H]2C[C@@H](O)C1(C)C	2356550182	LTKPTPJAITTZMS-YLFCFFPRSA-N	278.436	4.125	0	1	CIAF	
Cc1ccccc1-c1ccc2ncnc(NC3CC3)c2c1	4265527	CXLBXWWEDULTDH-UHFFFAOYSA-N	275.355	4.180	0	1	CIAF	
N=C(Nc1cccc2c1CCC2)Nc1cccc2c1CCC2	13733805	CDKJFRLFTVPCDI-UHFFFAOYSA-N	291.398	4.123	0	1	CIAF	
C[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1CN(C)C	26968024	SWRJSMRXMMXPDT-QRHNHHDZSA-N	277.411	4.091	0	1	CIAF	
O=C(O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCC1	36350467	NXWVUJRSTBFBAT-UHFFFAOYSA-N	296.326	4.110	0	1	CIAF	
CCOC(=O)C(C)(C)/C=C\C(Cl)=C(Cl)Cl	102934172	PYBKXASKAJGAFT-WAYWQWQTSA-N	271.571	4.017	0	1	CIAF	
CCCc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	144699988	APGNVFMRQZRBHX-MRXNPFEDSA-N	292.300	4.418	0	1	CIAF	
Cc1cnc2nc(-c3ccc(-c4nccs4)s3)[nH]c2c1	587024148	WWXRQQOMDAPFIB-UHFFFAOYSA-N	298.396	4.118	0	1	CIAF	
Cc1cc(Cl)cc2nc(/C=C/c3ccc(N)cc3)[nH]c12	587251454	HWUVXCGRLSPJGU-QPJJXVBHSA-N	283.762	4.277	0	1	CIAF	
C[C@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587521509	CGXADFVAZRVMFB-KPZWWZAWSA-N	270.372	4.089	0	1	CIAF	
COc1cccc([C@H](C)Cc2nc3cccc(C)c3[nH]2)c1	587929693	CYYGNGIQOZDTFF-CYBMUJFWSA-N	280.371	4.226	0	1	CIAF	
Cc1ccc(C2C[C@@H]3CC[C@H](C2)N3C)cc1Br	653716286	QJEINNPRVGICTN-AGUYFDCRSA-N	294.236	4.098	0	1	CIAF	
Cc1cc(-c2ccc(-c3ccccc3C)cc2)n(O)c(=O)c1	1772588292	BBPFDTJHXRTEPP-UHFFFAOYSA-N	291.350	4.036	0	1	CIAF	
CC(C)(C)[N@]1[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1	1857623999	YPGGUVZHSVAUCQ-UWVAXJGDSA-N	279.383	4.093	0	1	CIAF	
CC(=O)O[C@@H]1CC[C@@]23CC(C)=C(C)[C@@H]2CC[C@@]1(C)C3	2356329216	YCZYPEGNVBGVQK-YVSFHVDLSA-N	262.393	4.245	0	1	CIAF	
CCC1=Cc2c(n(O)c3ccccc23)C2=CN(C)C=C[C]12	2356865128	JANZZRBMWSYHEP-UHFFFAOYSA-N	277.347	4.060	0	1	CIAF	
CC(C)(C)c1cc(NC(=O)Nc2ccc(Cl)cc2)on1	3834001	ZZOGFCMOZLMQMZ-UHFFFAOYSA-N	293.754	4.270	0	1	CIAF	
c1ccc([C@H]2Nc3ccccc3[C@@H]3OCCC[C@@H]23)cc1	13139329	NNBCJSIAXXSBNX-JQHSSLGASA-N	265.356	4.321	0	1	CIAF	
Fc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1	13517622	WNAGCTGTNSJGDS-UHFFFAOYSA-N	299.389	4.391	0	1	CIAF	
COc1ccc(Nc2ncc(-c3ccccc3)o2)cc1OC	13611277	BTALXHSRAPGDGP-UHFFFAOYSA-N	296.326	4.102	0	1	CIAF	
CC[C@]12CCCN(CCc3c([nH]c4ccccc34)CC1)C2	14684594	FDNDLNFGITWTOZ-IBGZPJMESA-N	282.431	4.149	0	1	CIAF	endogenous,in-man
c1ccc(-c2ccn3c(-c4cnsc4)cnc3c2)cc1	14944983	KOQBRNKLIOXEMJ-UHFFFAOYSA-N	277.352	4.125	0	1	CIAF	
CC(C)=CCN1CC[C@]2(c3cccc(O)c3)CCCC[C@H]2C1	27633544	JIJACGAJAQVADP-ICSRJNTNSA-N	299.458	4.492	0	1	CIAF	
CN(C/C=C/c1cccn1C)Cc1cccc2ccccc12	28247557	DOSHWMPYQJZEQJ-IZZDOVSWSA-N	290.410	4.324	0	1	CIAF	
CCc1c(C)[nH]c(=O)c(Cl)c1Oc1cc(C)cc(C)c1	28818666	TXASBXSTKVKYPN-UHFFFAOYSA-N	291.778	4.308	0	1	CIAF	
CN[C@@H]1C[C@H](c2ccc(Cl)cc2)c2ccccc21	29480029	ZEXDXAZYHUYJAL-HZPDHXFCSA-N	257.764	4.136	0	1	CIAF	
Oc1ccc(Cc2nc3ccccc3c3cc[nH]c23)cc1	71330169	IBYIBTVYTZSSQN-UHFFFAOYSA-N	274.323	4.013	0	1	CIAF	
C[C@@]12CCc3occc3[C@@H]1CC[C@@]13C[C@H](CC[C@@H]12)[C@H](O)C3	101191314	DOZWNCVBURURSR-ZTKQRBIBSA-N	286.415	4.277	0	1	CIAF	
Fc1cccc(F)c1C1=NC[C@@H](c2ccccc2)S1	103287807	VWMYICUUTTWPLA-ZDUSSCGKSA-N	275.323	4.200	0	1	CIAF	
Clc1cc(Cc2ccccc2)cc2c3c(oc12)CCNC3	147584407	JTFBYZBNWXXFQG-UHFFFAOYSA-N	297.785	4.323	0	1	CIAF	
O=C(O)c1cccc2[nH]c(-c3ccc(C4CCC4)cc3)nc12	586881922	XJSPTHODNMNVJF-UHFFFAOYSA-N	292.338	4.196	0	1	CIAF	
Fc1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586883413	JIDTXMFZONKMQL-ORMQQPANSA-N	270.351	4.170	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2cnc3ccccc3c2[nH]1	586890999	QNJWNVNJSGHZDD-ZBEGNZNMSA-N	251.333	4.015	0	1	CIAF	
CCc1oc2ccccc2c1-c1nc2ccc(CO)cc2[nH]1	586904408	VIAFCXNRMGQBDP-UHFFFAOYSA-N	292.338	4.031	0	1	CIAF	
c1ccc2ncc(Cc3cnc4cccc5c4c3CC5)cc2c1	587211639	HIQLDDWYXRRPFK-UHFFFAOYSA-N	296.373	4.472	0	1	CIAF	
COc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1S	587217404	VUQOQVFMPDPIEJ-UHFFFAOYSA-N	293.391	4.298	0	1	CIAF	
Cc1[nH]c2ccc(F)c(Cl)c2c1C(F)(F)F	587629879	MDCLHOHQRMNAHM-UHFFFAOYSA-N	251.610	4.288	0	1	CIAF	
Cc1cccc(C)c1NC(=O)c1c(C)[nH]c2cc(F)ccc12	587635716	PRMLUHXQMYVNMJ-UHFFFAOYSA-N	296.345	4.485	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(-c3nccn3C)c(C)c2c1	587642380	LTVVOEPRTYHGCX-LLVKDONJSA-N	267.376	4.390	0	1	CIAF	
COc1cc2nc(C(C)(C)c3ccccc3C)[nH]c2cc1F	587954890	HHBJZCRHSOCQMU-UHFFFAOYSA-N	298.361	4.345	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1cccc(C=O)c1	963228522	LIRVJMLADZIEKC-YWZLYKJASA-N	293.410	4.245	0	1	CIAF	
CC(C)=C(C)c1ccc(-c2cnc(CCC(=O)O)o2)cc1	1857750078	CUKBEVXJULALEW-UHFFFAOYSA-N	285.343	4.172	0	1	CIAF	
CC(C)=CCCC(C)=CC[C@]12CC(=O)CC[C@@H]1OC(=O)C2	2356347836	ZTEFEBRJCHCJNM-FUHWJXTLSA-N	290.403	4.124	0	1	CIAF	
COc1ccccc1-c1cc(=O)c2ccc3occc3c2o1	6019345	SRJVFLYFBJZISE-UHFFFAOYSA-N	292.290	4.215	0	1	CIAF	biogenic
Cc1csc(Cc2nc(-c3ccc(F)cc3)cs2)n1	8298354	RLESWQIUCHJNMI-UHFFFAOYSA-N	290.388	4.305	0	1	CIAF	
CCC1=N[C@H](Cc2ccccc2)c2ccccc2CN1C	13600289	JRKKGUVZBXLKLG-GOSISDBHSA-N	278.399	4.224	0	1	CIAF	
CSc1ccc(/C=C2\C(=O)Nc3cccc(C)c32)s1	13780172	WIWNKOJNZFTMRN-FLIBITNWSA-N	287.409	4.271	0	1	CIAF	
Oc1ccc(-c2cnc(Cl)c(-c3ccc(O)cc3)c2)cc1	26271705	SUVLACWAAHFLBZ-UHFFFAOYSA-N	297.741	4.480	0	1	CIAF	
CCc1ccc(O)c(C(=O)c2ccc3ccccc3c2)c1	28761704	JFXAXXQURHVEPA-UHFFFAOYSA-N	276.335	4.339	0	1	CIAF	
C[C@@H]1CCCN1CCc1ccc(OCc2ccccc2)cc1	29131627	URXBXRUUVSTMJM-QGZVFWFLSA-N	295.426	4.292	0	1	CIAF	
Cc1cccc(-c2ccc([C@H](O)CCCCCO)cc2)c1	64372947	FAZWKWFPDCEUSB-LJQANCHMSA-N	284.399	4.248	0	1	CIAF	
Cc1ccc(C)c2[nH]c(/C=C/c3ccsc3)nc12	587025016	DWMQTCFVTKXXFK-AATRIKPKSA-N	254.358	4.412	0	1	CIAF	
O=C(c1cc(Cl)nc(Cl)c1)c1coc2ccccc12	587280775	AQZLZFMPYNQZJX-UHFFFAOYSA-N	292.121	4.366	0	1	CIAF	
CC/C=C\C[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587526127	RBGRBRYMGWZCII-NQHOJNORSA-N	270.372	4.256	0	1	CIAF	
O=C1C[C@@H]([C@@H]2C[C@@H]3C=C[C@H]2C3)Oc2c1ccc1c2CCCC1	587528195	YXSFMCLRNDCIJS-DLHOMVGQSA-N	294.394	4.111	0	1	CIAF	
Cc1cc(C)c2[nH]c(COC/C=C\c3ccccc3)nc2c1	587780992	OCAZBIWCKQTGKZ-TWGQIWQCSA-N	292.382	4.410	0	1	CIAF	
FC(F)(F)c1cccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12	587966366	DPPZTKMMKDFUSR-IVZWLZJFSA-N	278.277	4.261	0	1	CIAF	
Fc1ccc([C@@H]2SCc3nc4ccccc4n32)c(F)c1	12942560	BPINTACQFVWBBA-HNNXBMFYSA-N	288.322	4.108	0	1	CIAF	
CN(C)[C@@H]1Cc2ccccc2[C@H](c2ccccc2Cl)C1	26820428	JPDOYLRZYOLBPB-RHSMWYFYSA-N	285.818	4.348	0	1	CIAF	
C[C@@]1(c2ccccc2)CC(CCc2ccccc2O)=NO1	49071887	IJJNMJPRPYRNQC-SFHVURJKSA-N	281.355	4.017	0	1	CIAF	
O=C(NCCCCCc1ccccc1)OC1CCCCC1	70463142	CPIBNHQPEOBLQD-UHFFFAOYSA-N	289.419	4.458	0	1	CIAF	
COc1ccc(C(=O)O)c(Nc2ccc(C(C)(C)C)cc2)c1	84733619	DZXBEQPRLWWONO-UHFFFAOYSA-N	299.370	4.435	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1	586892712	VOHWDXQWXDFVEY-SREIQFSDSA-N	270.163	4.168	0	1	CIAF	
Clc1ccnc2[nH]c([C@@H]3Cc4ccccc4S3)nc12	587042491	KYPWLNYXQPCKHH-NSHDSACASA-N	287.775	4.001	0	1	CIAF	
CCOc1ccc(CC(=O)c2coc3ccccc23)cc1	587280661	QELFQTWVZAJFHF-UHFFFAOYSA-N	280.323	4.257	0	1	CIAF	
CC(C)=CCc1cc(C=CC(=O)O)cc2c1OC(C)(C)C=C2	2356506050	ZKUFWHYBAKVWMB-UHFFFAOYSA-N	298.382	4.477	0	1	CIAF	
O=C1CCCCc2ccc(O)c(c2)Oc2ccc(cc2)CC1	13304348	DMCJCKWHLCLVNV-UHFFFAOYSA-N	296.366	4.413	0	1	CIAF	biogenic,in-vivo
C[C@@]1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21	13491087	YJFUNBFSTGZINW-GOSISDBHSA-N	296.801	4.069	0	1	CIAF	
Cc1ccc2oc(-c3ccc(C)c(C)c3)cc(=O)c2c1	13491186	ZDWHIUPOFYUFTK-UHFFFAOYSA-N	264.324	4.385	0	1	CIAF	
COc1ccc2nc(-c3cccc(C)c3)sc2c1	13831174	FWSNNNJEXXLSCD-UHFFFAOYSA-N	255.342	4.280	0	1	CIAF	
CCCN(Cc1ccccc1)[C@H]1CCc2cccc(O)c2C1	27558255	JXRXMPPUQZXHPG-SFHVURJKSA-N	295.426	4.162	0	1	CIAF	
CN1CCC2(CC1)S[C@H](c1ccccc1)c1ccccc12	27869782	GOJJDUYHEGTUHK-GOSISDBHSA-N	295.451	4.444	0	1	CIAF	
Cc1ccc2oc(CSc3ccccc3)nc2c1	28815097	ODHDXUKWFDXDBF-UHFFFAOYSA-N	255.342	4.429	0	1	CIAF	
CC(=O)c1cccc(-c2ccc3ccc(C)nc3c2)c1	28823053	RDDPBRGDKLSJLB-UHFFFAOYSA-N	261.324	4.413	0	1	CIAF	in-vivo
O=C1NCc2c(-c3ccccc3)cc3[nH]c4ccccc4c3c21	36351250	LXUYLBLULBTTCZ-UHFFFAOYSA-N	298.345	4.232	0	1	CIAF	
CC(C)CCC[C@]1(C)CCc2cc(O)cc(F)c2O1	208056875	XAGHGZJEVNYCNM-MRXNPFEDSA-N	266.356	4.441	0	1	CIAF	
CC[C@@H]1OCCC[C@H]1c1nc2cc3ccccc3cc2[nH]1	586911850	MQZAKCAQGDBPTI-PBHICJAKSA-N	280.371	4.389	0	1	CIAF	
C[C@@]12CCCN1C[C@H](c1ccccc1)c1ccccc12	29250210	HWBOVEXXHCCNJK-MJGOQNOKSA-N	263.384	4.143	0	1	CIAF	
CC(C)=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C	100373692	CFUQBFQTFMOZBK-UYAOXDASSA-N	299.458	4.273	0	1	CIAF	in-man
CCC[C@@H]1[C@@H](c2ccc(F)cc2)C[C@H]2C[C@H](F)[C@H]1N2C	169304787	IADBQJBYXQKMJN-BIVLZKPYSA-N	279.374	4.140	0	1	CIAF	
Clc1cc2nc(CC3CCCCCC3)[nH]c2cn1	587959989	DGRLXYLKCFCGAR-UHFFFAOYSA-N	263.772	4.124	0	1	CIAF	
COc1cc2[nH]c(-c3ccccc3)cc2cc1-c1cnco1	12354224	BESGGLGAKGKEOC-UHFFFAOYSA-N	290.322	4.499	0	1	CIAF	in-vivo
CCc1ccc2c(c1OC)-c1cccc3c1[C@@H](C2)N(C)CC3	13757599	PDGILEDXASXMHL-QGZVFWFLSA-N	293.410	4.010	0	1	CIAF	
c1ccc(CN[C@]23CCC[C@@H]2Cc2ccccc23)cc1	27734659	ATFGXWDZCYNAFZ-IEBWSBKVSA-N	263.384	4.028	0	1	CIAF	
COc1ccc(-c2cncn2-c2ccc(Cl)cc2)cc1	38328843	WPTMTZVMWYQBQU-UHFFFAOYSA-N	284.746	4.201	0	1	CIAF	
COc1ccc(/C=C/C=C/C(=O)c2ccccc2)cc1	39000906	ZTUOCOPSRQMDMO-YLNKAEQOSA-N	264.324	4.148	0	1	CIAF	
CCN(CC)C(=S)S[C@@H](CC(C)=O)c1ccccc1	49582987	VAUDHKINTBQXDL-AWEZNQCLSA-N	295.473	4.067	0	1	CIAF	
Clc1ccc([C@@]23CCCC[C@@H]2CNC3)cc1Cl	72112636	UIBIRCANCAKLIN-RISCZKNCSA-N	270.203	4.025	0	1	CIAF	
COc1cccc(Nc2ccnc3ccsc23)c1	96937306	QHHYGJKCELALHB-UHFFFAOYSA-N	256.330	4.049	0	1	CIAF	
CS[C@@]1(C)C[C@@H]2[C@@H](C[C@@H]1N1CCCCC1)C2(C)C	195500629	ATUFQGIVQRQCFZ-NYTXWWLZSA-N	267.482	4.029	0	1	CIAF	
CCc1cc(CC)cc(-c2ccc(C(=O)O)cc2)c1	205606944	JJXUZQPWLRVRDC-UHFFFAOYSA-N	254.329	4.177	0	1	CIAF	
CCCCCc1cc2ccc(CCCCCN)cc2nc1N	473112367	CRQONYIBWLLTPH-UHFFFAOYSA-N	299.462	4.221	0	1	CIAF	
Fc1ccc(-c2nc3cc(Cl)cc(F)c3[nH]2)cc1F	587145955	WRIBGERDCORXPK-UHFFFAOYSA-N	282.652	4.301	0	1	CIAF	
COc1ccc(NC(C)(C)c2nc3ccc(C)cc3[nH]2)cc1	587201818	WMVLWQSOLWYYHV-UHFFFAOYSA-N	295.386	4.227	0	1	CIAF	
c1ccc(-n2cccn2)c(-c2cc3c4c(cccc4n2)CC3)c1	587211884	YJCFUBNDIHTVMY-UHFFFAOYSA-N	297.361	4.186	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H]1CC3CCC1CC3)O2	587406537	SJNBHCNHECKRQV-NOLSQUJPSA-N	299.414	4.127	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2C[C@@H](F)[C@H]1N2C	8755	IADBQJBYXQKMJN-HHARLNAUSA-N	279.374	4.140	0	1	CIAF	
C1=Cc2ccccc2C2(CCN(Cc3ccccc3)CC2)O1	13472059	AQLWUHZFNYOSNC-UHFFFAOYSA-N	291.394	4.179	0	1	CIAF	
Cc1ccc([C@@H](Oc2cccc(F)c2)C2CCNCC2)cc1	13530915	YOVHXDLAHXZQHW-LJQANCHMSA-N	299.389	4.254	0	1	CIAF	
Oc1ccc2c3c(oc2c1)-c1cc2ccoc2cc1OC3	14612864	KCCUSAGBTAEBAW-UHFFFAOYSA-N	278.263	4.444	0	1	CIAF	
CCOc1cccc(-c2ccc([C@H](C)C(=O)O)cc2F)c1	26836905	VFQGGPSTVKFAKV-NSHDSACASA-N	288.318	4.080	0	1	CIAF	
CC(C)c1ccc2[nH]cc(SC3CCN(C)CC3)c2c1	27886941	OLFIQZIMRAIDRU-UHFFFAOYSA-N	288.460	4.478	0	1	CIAF	
CCC(=O)c1cc2c(OC)c3ccccc3c(OC)c2o1	95552370	PEBKSWHYQNNACZ-UHFFFAOYSA-N	284.311	4.196	0	1	CIAF	
C[C@H]1[C@H]2Cc3cc4cc[nH]c4cc3[C@@]1(C)CCN2CC1CC1	100935564	FNKKDOCWGPFFMB-SVIJTADQSA-N	294.442	4.102	0	1	CIAF	
COc1ccc(-c2cccc(-c3ccc(O)cc3)n2)cc1	169312278	NCUCGRBGDCMSKC-UHFFFAOYSA-N	277.323	4.130	0	1	CIAF	
O=C(O)C[C@@H]1[C@@H]2C=CC=C[C@@H]2[C@H]1/C=C/C=C/c1ccccc1	238784839	SZUFNDPERRXZFL-MSNJVZHCSA-N	292.378	4.335	0	1	CIAF	
CN1/C(=C/C=C2C=CC(=N)C=C2)Sc2ccccc21	377839494	ULSYQLKDLJZJMG-XCUFWBOTSA-N	266.369	4.142	0	1	CIAF	
Fc1cc2[nH]c(-c3cc(S)ccc3F)nc2cc1Cl	587141544	SIOXXGNDZOGLBT-UHFFFAOYSA-N	296.729	4.450	0	1	CIAF	
Cc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1	587151785	IUJFPKNKMNFSAZ-RYUDHWBXSA-N	284.309	4.421	0	1	CIAF	
Fc1ccc2c(c1)C[C@@H](c1nc3ccc(Cl)cc3[nH]1)O2	587173303	BNBIICIEICLUJY-AWEZNQCLSA-N	288.709	4.032	0	1	CIAF	
C[C@@H](c1ccc(N(C)C)cc1)c1nc2ccc(Cl)cc2[nH]1	587195759	MDXWYYZGTAJAGW-NSHDSACASA-N	299.805	4.434	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)CC)CC2=O	587478084	AZYKUXDTMPGODF-PIGZYNQJSA-N	276.376	4.115	0	1	CIAF	
C[C@@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587521516	CGXADFVAZRVMFB-XIKOKIGWSA-N	270.372	4.089	0	1	CIAF	
Fc1ccc2c(-c3ccncc3)c(C(F)(F)F)[nH]c2c1	587633965	QYFQJMYLONGCTI-UHFFFAOYSA-N	280.224	4.388	0	1	CIAF	
Cc1c(F)ccc2nc(COC/C=C\c3ccccc3)[nH]c12	587780827	JKYHTAWEPFHZDX-YVMONPNESA-N	296.345	4.240	0	1	CIAF	
c1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1	587952159	ZTGUBFKREJRXGG-UHFFFAOYSA-N	264.328	4.161	0	1	CIAF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3cccc(C(=O)O)c3[nH]2)C1	587968390	BQQAGBGEUXNMCV-GHMZBOCLSA-N	286.375	4.191	0	1	CIAF	
CCCC[C@@H](CC)COc1cccc(-c2cnn[nH]2)c1	1857640682	YDGOZDWIUGCQCA-CYBMUJFWSA-N	273.380	4.067	0	1	CIAF	
CCCCCCc1c(C)cc(C)c2[n+]1C[C@H](C)C=C2	1911572989	KOKHGAUGAQCBEK-CQSZACIVSA-N	258.429	4.377	0	1	CIAF	
O=C(O)c1cccc(-c2cc(Cl)c(O)c(Cl)c2)c1	27195786	OPIFHTLBHXJXDX-UHFFFAOYSA-N	283.110	4.064	0	1	CIAF	
CC1(C)[C@@H]2CC=C(COC(=O)/C=C/c3ccccc3)[C@H]1C2	39560262	JQKXXCDIJZYTEZ-ZJJGVRJWSA-N	282.383	4.235	0	1	CIAF	
C[C@@H](c1ccc2c(c1)Cc1cc(F)ccc1-2)n1ccnc1	40979820	RCVFPWFXFQKFAW-LBPRGKRZSA-N	278.330	4.203	0	1	CIAF	
CC1=C[C@H]2Cc3nc4oc(C5CCC5)nc4c(N)c3[C@@H](C1)C2	45289129	FFROGMLNYYLPGP-PWSUYJOCSA-N	295.386	4.069	0	1	CIAF	
CC1(C)N[C@H]2Cc3c([nH]c4ccccc34)[C@@]3(C)CC[C@H]1C[C@@H]23	103993631	QYBCOSRUKXCALD-GKASHWOUSA-N	294.442	4.148	0	1	CIAF	
Cc1nc2cccc3c2c(c1C)-c1ccccc1C3=O	165722639	KBQVASNSOKADOT-UHFFFAOYSA-N	259.308	4.063	0	1	CIAF	
Clc1ccc2nc([C@@H]3Cc4ccccc4S3)[nH]c2n1	587042051	HFBKIMJVXDPQBR-NSHDSACASA-N	287.775	4.001	0	1	CIAF	
Cc1cccc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c12	587160617	DUGOUQSWUPHQRV-UONOGXRCSA-N	266.319	4.282	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3c(Cl)ccnc3[nH]2)c1	587162542	WSMAAVHAQTVCBH-QWRGUYRKSA-N	287.725	4.022	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H](CCC(C)C)CC2=O	587491343	XCVZFEDHFVBFHG-LBPRGKRZSA-N	276.376	4.115	0	1	CIAF	
Cc1cc(C)c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)[nH]1	587526519	PYBXSMQRIFSPIB-QGZVFWFLSA-N	295.382	4.217	0	1	CIAF	
Cc1ccc(F)c([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c1	963117907	ZOHTYOXBGDYLKQ-HNAYVOBHSA-N	299.364	4.383	0	1	CIAF	
CC[C@@H](O)[C@@H]1CC=CCC=CCCCCCCCC(=O)O1	2356559838	JEWULUYLEVWRFY-SJORKVTESA-N	294.435	4.306	0	1	CIAF	
CC1=CC[C@@H]2C3=C(CC[C@@H]2C)[C@H](O)C[C@]2(C)CC[C@H]1[C@@H]32	2356716965	COOIOOAAKZCNGX-GWXKKUHLSA-N	272.432	4.476	0	1	CIAF	
CCCCO[P@@]1(=O)CC(C)=C(Cl)[C@@](C)(OC)C1	1633160	HUXGEBOFGVLCDR-SJCJKPOMSA-N	280.732	4.013	0	1	CIAF	
Cc1ccc(C23C[C@@H]4C[C@H](C2)CC([C@@H](C)N)(C4)C3)cc1C	5175647	OUCDHLGWYZOVEX-JMLUXXDHSA-N	283.459	4.489	0	1	CIAF	
O=C(O)c1c(Cc2ccccc2)ccc2ccccc12	27192945	NFKQTZDOLKHBPO-UHFFFAOYSA-N	262.308	4.129	0	1	CIAF	
Cc1ccc2c(n1)nc(-c1ccccc1)n2Cc1ccccc1	28710083	MQLSGUHGFKKAIZ-UHFFFAOYSA-N	299.377	4.455	0	1	CIAF	
CCCC[C@H]1Oc2c(C)c(C)c(O)c(C)c2S1	29317440	AJBBDPNSSAHUAC-NSHDSACASA-N	252.379	4.318	0	1	CIAF	
CC[C@@H]1N=CN(Nc2cccc(C)c2)[C@H]1c1ccccc1	29338363	TXIJASRDZSBOCU-ROUUACIJSA-N	279.387	4.186	0	1	CIAF	
Clc1ccc(OCCCN2CC=CCC2)c(Cl)c1	34577406	BDBKTQWAORGGJI-UHFFFAOYSA-N	286.202	4.024	0	1	CIAF	
CC(=O)c1cc2cc(-c3ccc(Cl)cc3)ccc2oc1=O	45387123	LCCFIOXENQZCKH-UHFFFAOYSA-N	298.725	4.316	0	1	CIAF	
CC1(C)CC(=O)[C@@H]2Sc3cc(Cl)ccc3N=C2C1	169715492	CZNNCJATYPVYTO-CYBMUJFWSA-N	279.792	4.276	0	1	CIAF	
Clc1ccc(-c2nc3c(ccc4ncccc43)[nH]2)cc1	196339463	DJEVFUPGRLTKTQ-UHFFFAOYSA-N	279.730	4.432	0	1	CIAF	
FC(F)(F)[C@](F)(Cl)c1nc2cccc(Cl)c2[nH]1	587090481	RCMPLPSWSAEXCE-QMMMGPOBSA-N	287.043	4.140	0	1	CIAF	
Cc1c(F)ccc2nc(-c3cc(S)ccc3F)[nH]c12	587141937	ZYCARZNMDQJPSS-UHFFFAOYSA-N	276.311	4.105	0	1	CIAF	
CC(=O)CC/C=C/Cc1c(C)nc2cccc3c2c1CC3	587212708	CWFSNBSXYJNWSE-HWKANZROSA-N	279.383	4.110	0	1	CIAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccccc2[nH]1	587932797	ZNAZOPHOYWXQKJ-FZKQIMNGSA-N	278.355	4.017	0	1	CIAF	
CCCC[P@](=O)(OCC)OCCc1ccccc1	33945289	PQWBNCIKGJGHRR-SFHVURJKSA-N	270.309	4.275	0	1	CIAF	in-vitro
O=N/C=C1/C=CC=CN1Cc1ccc(Br)s1	212908581	VIGFSLWMRUUWEP-CLFYSBASSA-N	297.177	4.004	0	1	CIAF	
Cc1cnc(-c2cccc(-c3cc(C)c(C)cn3)n2)cc1C	238809413	SAPKZYAMNRWAPM-UHFFFAOYSA-N	289.382	4.439	0	1	CIAF	
COc1cc(F)c2c(c1)Cc1c-2nc2cccc3c2c1CC3	587212079	BMPMWIOZBVURLJ-UHFFFAOYSA-N	291.325	4.052	0	1	CIAF	
CC1(C)[C@H]2CC=C(COc3ccc4ccc(=O)oc4c3)[C@@H]1C2	1772628788	SEMYFPULHDZFQP-HOCLYGCPSA-N	296.366	4.164	0	1	CIAF	
CCCCOc1cc(O)cc(/C=C/c2ccc(O)cc2)c1	1857632107	NQYGHHTYFKYYGY-SNAWJCMRSA-N	284.355	4.447	0	1	CIAF	
CC(C)(C)c1ccc(C(=O)[C@@H]2CCCN(C3CCC3)C2)cc1	12437390	OFAKQYNSJPVCLE-MRXNPFEDSA-N	299.458	4.431	0	3	CIAF	
CCCN(CCC)[C@@H]1CCc2c(ccc3ccoc23)C1	3808543	GISUIIBROMOYGQ-MRXNPFEDSA-N	271.404	4.412	0	1	CIAF	
Cc1ccc(-c2cc(O)c3nc4ccccc4n3c2)cc1	13229883	YHWZUALEVUPJAX-UHFFFAOYSA-N	274.323	4.169	0	1	CIAF	
CCc1cccc(C(C)C)c1NC(=O)c1cccc(N)c1	29328919	NDCSYDBAXMYZOG-UHFFFAOYSA-N	282.387	4.207	0	1	CIAF	
C[C@H](c1ccc(N(C)C)cc1)c1ccnc2ccccc12	36381099	WFSYYJVTNPOELZ-CQSZACIVSA-N	276.383	4.453	0	1	CIAF	
Cc1cc(C)cc(Nc2nccc(-c3nc(C)cs3)n2)c1	40845610	IUVDZGOUQXJDQC-UHFFFAOYSA-N	296.399	4.269	0	1	CIAF	
COc1ccc(CCc2ccc(Cl)cc2)cc1OC	64436748	SSLFIAUELOPLEL-UHFFFAOYSA-N	276.763	4.142	0	1	CIAF	
Cc1ccccc1NCc1coc(-c2ccccc2F)n1	72184532	CQRAEJLANRGGJG-UHFFFAOYSA-N	282.318	4.401	0	1	CIAF	
c1ccc(-c2ccc3cc(-n4ccnc4)ccc3n2)cc1	117479818	CSWOPCDIPJCESR-UHFFFAOYSA-N	271.323	4.088	0	1	CIAF	
C(=C/c1n[nH]c2cc(-c3ccncc3)ccc12)\c1ccc[nH]1	166849085	ZUBOFDRWPQRKRG-GQCTYLIASA-N	286.338	4.123	0	1	CIAF	
FC(F)(F)[C@](F)(Cl)c1nc2ccc(Cl)cc2[nH]1	587089681	GCFBNMOXBGVANF-QMMMGPOBSA-N	287.043	4.140	0	1	CIAF	
O=C(c1ccccc1)c1coc2ccc(Cl)cc12	587276495	RATIZXPLUXNRRM-UHFFFAOYSA-N	256.688	4.317	0	1	CIAF	
CSC[C@@]1(C)NCCc2cccc(-c3ccccc3)c21	962665014	JEXGFKNUDHVZMX-GOSISDBHSA-N	283.440	4.078	0	1	CIAF	
CC1(C)O[C@@]2([C@@H]3CCCC4(CCCC4)C3)CC[C@H]1[C@H](N)C2	2356537623	ZDWHBHMQGDULJZ-OLMMMNRUSA-N	291.479	4.412	0	1	CIAF	
CC(=O)O[C@@H]1C[C@@H]2C(C)=CC[C@@H](C(C)C)[C@H]2C=C1C	2356648527	FQGGURIZYRSKFD-YLFCFFPRSA-N	262.393	4.123	0	1	CIAF	
C[C@H]1[C@@H]2CCN(Cc3ccccc3)[C@H]1Cc1ccccc12	13801910	MOUPZSHFYULSRO-QSFXBCCZSA-N	277.411	4.237	0	1	CIAF	
CCc1c(-c2ccc(O)cc2)n(CC)c2cc(O)ccc12	29229156	JKLPDOCWPCOLQW-UHFFFAOYSA-N	281.355	4.302	0	1	CIAF	
COCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21	35787233	RENOYULSYYKUBU-UHFFFAOYSA-N	299.414	4.153	0	1	CIAF	
CCC(=O)N1N=C(c2ccc(C)cc2)C[C@H]1c1ccccc1	39932761	MXAHFTJVXFIACF-SFHVURJKSA-N	292.382	4.083	0	1	CIAF	
Fc1ccc([C@H]2[C@H]3CC[C@H](C[C@H]2c2ccc(F)cc2)N3)cc1	100840770	JUAYCSTYVACFDD-FCGDIQPGSA-N	299.364	4.357	0	1	CIAF	
Cc1ccc(CCc2nc3cc(C)c(Cl)cc3[nH]2)cc1N	587250639	OJMCPRLHQKBQGX-UHFFFAOYSA-N	299.805	4.201	0	1	CIAF	
Cc1ccc(C2=C[C@@H](c3ccccc3)SC(=N)N2)cc1	6211715	JFBYIPZOBVQAOA-INIZCTEOSA-N	280.396	4.348	0	1	CIAF	
COc1ccc(Sc2ccc(Cc3c[nH]cn3)cc2)cc1	25999246	RIKSEBFEVCCFNA-UHFFFAOYSA-N	296.395	4.160	0	1	CIAF	
C[C@H]1[C@@H]2Cc3ccccc3[C@@]1(C)CCN2Cc1ccccc1	26744482	QAAXWTHVNTVMCJ-NDXORKPFSA-N	291.438	4.411	0	1	CIAF	
COC(=O)C1=C(c2ccc3ccccc3c2)CCCC1	28714369	BLAXQDSTBRMZPC-UHFFFAOYSA-N	266.340	4.340	0	1	CIAF	
CS[C@]1(C)C[C@@H]2[C@@H](C[C@@H]1N1CCCCC1)C2(C)C	105509793	ATUFQGIVQRQCFZ-HGTKMLMNSA-N	267.482	4.029	0	1	CIAF	
CCC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(CCC)CCN2C	169346407	LGTRRAAIUFJICU-QRQLOZEOSA-N	287.447	4.107	0	1	CIAF	
C[C@@H]1[C@@H](C(C)(C)O)CC[C@]1(C)/C=C/c1ccc(O)cc1	299814114	LCKVCMDFSAGHIF-MWPDHLMPSA-N	274.404	4.229	0	1	CIAF	
O=C(O)CCC/C=C\CC/C=C\Cc1ccccc1	299852121	NPUAJARKULJWIY-CFDRCTBLSA-N	258.361	4.377	0	1	CIAF	
C[C@@H]1c2ccccc2-c2nc3cccc4c3c(c21)CC4	587215528	PYBBJBZBVQVQJP-LLVKDONJSA-N	257.336	4.466	0	1	CIAF	
CC/C=C/C[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587526128	RBGRBRYMGWZCII-RDFMZFSFSA-N	270.372	4.256	0	1	CIAF	
CCC[C@H](c1nc2ccc(Br)nc2[nH]1)C(C)C	587955936	WVEMAXGDIIUGJQ-VIFPVBQESA-N	296.212	4.260	0	1	CIAF	
CCCc1c(-c2ccccc2)[nH]c2ccccc2c1=O	5499329	IISAQNOBEIONLH-UHFFFAOYSA-N	263.340	4.148	0	1	CIAF	
CC[C@@]12C=Cn3c4c(c5ccccc53)CCN(CCC1)[C@H]42	15148935	VKTOXAGUZWAECL-MOPGFXCFSA-N	278.399	4.215	0	1	CIAF	
Fc1ccc2c(c1)[C@H]1[C@H]3CCC[C@@H]3[C@@H]2N2CCCC[C@@H]12	26504017	NIHCLZDTSYUNDM-ZNIOLIJQSA-N	271.379	4.248	0	1	CIAF	
CCCC[C@H]1CO[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42O3	26824393	ORUQQWGDEWHMLC-VJQLEBFWSA-N	294.435	4.107	0	1	CIAF	
Clc1ccc(/C=C2\COc3ccccc3C2)cc1	42922810	JZGQJPNJCFPGQT-LCYFTJDESA-N	256.732	4.359	0	1	CIAF	
Cc1[nH]c2ccccc2c(=O)c1/C=C/c1ccccc1	64528120	XUMDARJVNZVRIB-VAWYXSNFSA-N	261.324	4.007	0	1	CIAF	
CN1Cc2ccccc2[C@@H](c2cccc3occc23)C1	164925156	CZRBQWFOPMBTQM-KRWDZBQOSA-N	263.340	4.010	0	1	CIAF	
O[C@@H](CC1CCCCC1)C[C@H]1c2ccccc2-c2cncn21	205798079	VXLCRYSJAYJVGS-YJBOKZPZSA-N	296.414	4.174	0	1	CIAF	
COc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1	586907270	LEHLLCSBEDIPBD-UHFFFAOYSA-N	292.338	4.103	0	1	CIAF	
CCc1ccc2nc(-c3cccc4c3OCC4(C)C)[nH]c2c1	586911258	GDAZWRYQUIRTPG-UHFFFAOYSA-N	292.382	4.462	0	1	CIAF	
Oc1ccc(-c2nc3cnc4ccccc4c3[nH]2)c(Cl)c1	587053978	JUOPYNDLXQPXML-UHFFFAOYSA-N	295.729	4.137	0	1	CIAF	
Cc1ccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2n1	587084648	FGXYVPNSWMVHOE-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
Cc1ccc2c3c(c4c(nc13)C[C@@H](C)C4)-c1ccccc1C2=O	587100908	PWFZTOMACIWSEB-NSHDSACASA-N	299.373	4.489	0	1	CIAF	
FC1(c2nc3c(Cl)c(Cl)cnc3[nH]2)CCCCC1	587131453	IQRGMBOHCWEIMU-UHFFFAOYSA-N	288.153	4.394	0	1	CIAF	
Fc1ccc2c(-c3nc4ccc(F)c(F)c4[nH]3)coc2c1	587173985	DUSYJSUYLGYEKC-UHFFFAOYSA-N	288.228	4.393	0	1	CIAF	
CCCCc1nc2cccc3c2c(c1CCCC(=O)O)CC3	587215699	RUPZNHVUVVAFOY-UHFFFAOYSA-N	297.398	4.083	0	1	CIAF	
CC[C@@]1(c2ccccc2C)CC(=O)c2cc(C)cc(N)c2O1	587403219	KYQVNSLMZFUOQT-IBGZPJMESA-N	295.382	4.156	0	1	CIAF	
CCCCc1c(-c2cn(C)nc2C)[nH]c2cc(F)ccc12	587636253	UCWCHEFQIFEMGB-UHFFFAOYSA-N	285.366	4.359	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@H]2c1ccc(Cl)c(F)c1	963006919	FURWRQBDZBOAMF-AWEZNQCLSA-N	295.810	4.393	0	1	CIAF	
CCCCCC[C@@]1(c2ccco2)NCCc2ccc(O)cc21	963340337	GORZFQGDWKRNJA-LJQANCHMSA-N	299.414	4.345	0	1	CIAF	
CC(C)=C1C(=O)Nc2ccc(OCc3ccc(F)cc3)cc21	1857616710	UKSWYHCFTNYWGT-UHFFFAOYSA-N	297.329	4.150	0	1	CIAF	
Cc1ccc(-c2c[nH]c([C@H](O)c3cccc(C)c3C)n2)cc1	61895320	RKWHPOQJFULAQG-GOSISDBHSA-N	292.382	4.084	0	3	CIAF	
Clc1ccc(OCCCCCN2CCCCC2)cc1	2494500	CISLNJILBFCUJI-UHFFFAOYSA-N	281.827	4.375	0	1	CIAF	
c1ccc2sc(CC[C@@H]3CN4CCC3CC4)cc2c1	3992146	MBQTZDNDJHEQDS-OAHLLOKOSA-N	271.429	4.176	0	1	CIAF	
CCCCCOc1ccccc1-c1nc2ccncc2[nH]1	13827125	LVGMMOIULCKEER-UHFFFAOYSA-N	281.359	4.194	0	1	CIAF	
Cc1cccc(C2(N3CC=CCC3)CCCCC2)c1	26279755	MRINYGXKMYUSDQ-UHFFFAOYSA-N	255.405	4.416	0	1	CIAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(O)C[C@H](CCO)CC[C@H]21	28968303	WNOKPUFHOGSTHI-MQOOWTBDSA-N	294.479	4.143	0	1	CIAF	
C[C@H](CN(C)C)C(C)(C)Cc1ccc(Cl)cc1	84403414	KVXWEAFPDRLXJQ-GFCCVEGCSA-N	253.817	4.106	0	1	CIAF	
Fc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1	84620089	AAQLGZRECZLSBE-UHFFFAOYSA-N	289.313	4.227	0	1	CIAF	
C[C@@H](c1cccc2ccccc12)n1[nH]c2ccccc2c1=O	138045518	AOOSKFQNKDXJCS-ZDUSSCGKSA-N	288.350	4.092	0	1	CIAF	
Cc1sc2c(Cl)cccc2c1[C@@H]1C=CNC=N1	205565730	XGHLRCFBPVFIOO-NSHDSACASA-N	262.765	4.049	0	1	CIAF	
Cn1cc(Cc2cc3ccccc3[nH]2)c2ccccc21	299830668	XSEDDFYLKCPNEV-UHFFFAOYSA-N	260.340	4.250	0	1	CIAF	
Cc1c(Cl)ccc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c12	586902193	JVUJJRZGPHMKOC-IUODEOHRSA-N	298.773	4.094	0	1	CIAF	
Cc1cc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c2cc1F	587113755	ZHFZCVLORLEXEL-UHFFFAOYSA-N	297.255	4.035	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H](CC(C)(C)C)CC2=O	587487587	FPENMWUHQAIXPE-LLVKDONJSA-N	276.376	4.115	0	1	CIAF	
Cc1ccc(C)c(Cc2nc3ccc4ncccc4c3[nH]2)c1	587958780	JPKOUZWTMXQHNN-UHFFFAOYSA-N	287.366	4.319	0	1	CIAF	
FC(F)(F)c1cc2nc(CC3CC3)[nH]c2cc1Cl	587959835	QPSQOFZDZZENOC-UHFFFAOYSA-N	274.673	4.188	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2cnc(Cl)[nH]c-2n1	587968424	QCCRCPXTCFCJFL-YFHOEESVSA-N	276.771	4.108	0	1	CIAF	
C=Cn1ncc([C@@H]2c3ccccc3C[C@H](C)N2CCC)c1C	963244919	XZTOWOLAZHRJQM-LIRRHRJNSA-N	295.430	4.038	0	1	CIAF	
CC1(C)[C@H]2CC[C@@H]3CCC[C@H]4CC(C(=O)O)=C(C2)[C@@]341	2356605351	CMNAVJSNVLETEN-GUUCOKDPSA-N	260.377	4.014	0	1	CIAF	
CC(=O)O[C@@H](C)C(C)=C[C@H]1C(C)=CCCC1(C)C	2356715839	TYUPZTIJMKMYHL-ZFWWWQNUSA-N	250.382	4.267	0	1	CIAF	
COc1c2c(c(C=O)c3c(C)coc13)[C@@H](C)CCC2	13300430	SOSVPFUUQJTENT-VIFPVBQESA-N	258.317	4.002	0	1	CIAF	
O=C1Nc2ccc(-c3cccc(Cl)c3)cc2C12CCC2	13860660	GYSRYBPJNDBMKL-UHFFFAOYSA-N	283.758	4.381	0	1	CIAF	
CC(C)CCC[C@@H](C)CCC[C@@H](C)N1CCC[C@H](O)C1	36351349	LPESSEOHEOEPGH-KURKYZTESA-N	283.500	4.464	0	1	CIAF	
Cc1ccc([C@H]2CN(C)Cc3sc(Cl)cc32)cc1	38157551	AGFULRKIIVJPFC-CYBMUJFWSA-N	277.820	4.287	0	1	CIAF	
COC(=O)c1ccc2[nH]c3cc(C(C)(C)C)ccc3c2c1	53299021	UIUMIPOASYICHI-UHFFFAOYSA-N	281.355	4.405	0	1	CIAF	in-vivo
CN(CCCCCOc1ccc(O)cc1)c1ccccc1	96909382	KABPSUQERBBMKP-UHFFFAOYSA-N	285.387	4.078	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3ncccc3C(F)(F)F)nc2c1	587107616	DAAODRJAHFZLQN-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
Cc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1	587161676	PEXPHJNMFPOOPV-KBPBESRZSA-N	266.319	4.282	0	1	CIAF	
Cc1ccc([C@H](C)c2cnc3cccc4c3c2CC4)o1	587215794	NHIMDIYRFHRQQQ-GFCCVEGCSA-N	263.340	4.387	0	1	CIAF	
CCc1c(Cc2ccco2)nc2cccc3c2c1CC3	587215822	NUEUWSDKBWZSBD-UHFFFAOYSA-N	263.340	4.080	0	1	CIAF	
FC(F)(F)Oc1cccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12	587967509	PGOFPCKSPLDBJE-IVZWLZJFSA-N	294.276	4.141	0	1	CIAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@H]([C@@H]2C[C@H]3C=C[C@@H]2C3)N1	962949752	QQNRBNCBKQCNHT-VWKOLWNXSA-N	292.426	4.346	0	1	CIAF	
CC(C)=CCc1cc([C@@H](C)O)cc(CC=C(C)C)c1O	2356391486	XXZUFXFFBAWUCU-CQSZACIVSA-N	274.404	4.463	0	1	CIAF	
CCCCC=CC=C[C@@H]1CCC[C@@H]2CC[C@@H](O)[C@H](C)N12	2356795585	MGSVZAIVEUDBBE-BSDSXHPESA-N	277.452	4.055	0	1	CIAF	
CC[C@]1(C)OC[C@@H](Cn2c3ccccc3c3ccccc32)O1	1018301	VFEYGBMPYOIKSU-AUUYWEPGSA-N	295.382	4.336	0	3	CIAF	
CCCC(=O)Nc1ccc(Nc2cccc3c2CCO3)cc1	25979995	BJAAWFITTQOGQA-UHFFFAOYSA-N	296.370	4.104	0	1	CIAF	
Cc1ccc([C@@H]2C[C@H](N(C)C)Cc3ccccc32)cc1	26821019	GACSVYXAPZCTJB-MJGOQNOKSA-N	265.400	4.003	0	1	CIAF	
COc1ccc(Nc2ccccc2C(=O)O)c2ccccc12	142430546	IYWYOFNXJMDSCI-UHFFFAOYSA-N	293.322	4.290	0	1	CIAF	
NC(=O)c1ccc(Sc2ccc3ccccc3c2)cc1	299838882	WJPINFHGGSKIKV-UHFFFAOYSA-N	279.364	4.090	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1	586892707	VOHWDXQWXDFVEY-PWCHPLFNSA-N	270.163	4.168	0	1	CIAF	
CC(C)(C)c1ccc2nc(-c3cccc(CO)c3)[nH]c2c1	586895088	NZIYCGFRHSQQRM-UHFFFAOYSA-N	280.371	4.020	0	1	CIAF	
FC(F)(F)c1cccc2nc(-c3ncccc3Cl)[nH]c12	587065341	OOAVHMZUTBENAZ-UHFFFAOYSA-N	297.667	4.297	0	1	CIAF	
Cc1c(-c2cccc(O)c2)nc2cccc3c2c1CC3	587215949	QAUPEARWUXPTRZ-UHFFFAOYSA-N	261.324	4.014	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1Cc1ccc(F)cc1	587634620	MUYHQMVEQUGCQD-UHFFFAOYSA-N	257.283	4.345	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cc(C)cnc2[nH]1	587950845	DJITYGAFFPRYSG-ZLDLUXBVSA-N	287.407	4.313	0	1	CIAF	
CCCC/C=C/c1nc2ccc3ncccc3c2[nH]1	587966486	UZJGZCVBZZAQCQ-VMPITWQZSA-N	251.333	4.315	0	1	CIAF	
CC(=O)OC[C@@]1(C)[C@H]2CCC(C)=CCCC(C)=C[C@@H]21	2356784481	OSXSEGWPFKBNJD-ULQDDVLXSA-N	262.393	4.268	0	1	CIAF	
CC(C)c1cccc(C(C)C)c1[C@@H](O)c1ccccn1	378202	DYHSTGZFOJYQKK-SFHVURJKSA-N	269.388	4.410	0	1	CIAF	
COc1ccc([C@@H](c2ccc(Cl)cc2)n2ccnc2)cc1	27425387	FCDZKZLCSZAFRA-QGZVFWFLSA-N	298.773	4.183	0	1	CIAF	
CC(=O)c1coc(C(=O)CCCCCCc2ccccc2)n1	40865491	YLVGVXYZOJMUNJ-UHFFFAOYSA-N	299.370	4.253	0	1	CIAF	in-vivo
Cc1ccc(NC(=O)[C@H]2[C@@H]3/C=C/CCCC[C@@H]32)cc1C	53275969	MPBGWYPDYQRNEJ-DXKQIRHGSA-N	269.388	4.234	0	1	CIAF	
CN(C)[C@H]1CC[C@H](c2c[nH]c3ccc(Cl)cc23)C1	64448563	DYOYYGBHMXEZCE-JQWIXIFHSA-N	262.784	4.019	0	1	CIAF	
CC[C@H]1OCCC[C@@H]1c1nc2cc(Cl)cc(C)c2[nH]1	586908839	DLODGSONSSRSNI-WCQYABFASA-N	278.783	4.197	0	1	CIAF	
Cc1ccc2nc(CNc3ccccc3Cl)[nH]c2c1	587061885	KSERTVZACWCLHK-UHFFFAOYSA-N	271.751	4.137	0	1	CIAF	
O=C(c1cccc(Cl)c1)c1cc2c3c(cccc3n1)CC2	587209825	YNHHSUWUZWEVQD-UHFFFAOYSA-N	293.753	4.218	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(F)c(C)c1C)O2	587381315	GWUHNJLZSGJBRD-QGZVFWFLSA-N	299.345	4.040	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@]1(CC=C(C)CC1)CC2=O	587483631	RFEQNFLPZYKKDC-SFHVURJKSA-N	286.371	4.179	0	1	CIAF	
Cc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)cc1	587875960	WLTLQHCEDUQRIU-UHFFFAOYSA-N	266.275	4.093	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2ccnc(Cl)c2[nH]1	587956204	ZZLHIKNDHDPWBZ-UHFFFAOYSA-N	285.778	4.246	0	1	CIAF	
Cc1ccnc2[nH]c(CC3CCC(C)(C)CC3)nc12	587959987	DGHSYWDJZDDNAQ-UHFFFAOYSA-N	257.381	4.025	0	1	CIAF	
Fc1ccc(-c2nccc3[nH]nc(-c4ccccc4)c23)cc1	74388652	HDPDNIMTSFFVEA-UHFFFAOYSA-N	289.313	4.431	0	3	CIAF	
O=c1oc2ccccc2c(O)c1[C@H](c1ccccc1)C1CC1	13743237	ZOYPQZASFVMBOQ-MRXNPFEDSA-N	292.334	4.041	0	1	CIAF	
Fc1ccc2ncnc(Nc3ccc(Cl)cc3F)c2c1	49031828	APDXJRQFTOOIBK-UHFFFAOYSA-N	291.688	4.305	0	1	CIAF	
CCCn1ccc2cc(-c3ccncc3)cc(Cl)c2c1=O	66075836	AOZFFWYQEXPUBJ-UHFFFAOYSA-N	298.773	4.127	0	1	CIAF	
Cc1ccc(-c2cc3c(N)c4c(nc3o2)CCCC4)cc1	73199251	WBYXOCICGJQRPO-UHFFFAOYSA-N	278.355	4.264	0	1	CIAF	
COc1cncc(-c2ccc3ccc(O)cc3c2Cl)c1	96282816	MOMSGXYFDHLLKW-UHFFFAOYSA-N	285.730	4.269	0	1	CIAF	
CC(C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C	143724988	CFHHQGFWTMEJQN-KJWHEZOQSA-N	254.414	4.283	0	1	CIAF	
Oc1ccc(-c2cc(-c3ccc(Cl)cc3)no2)cc1	169342535	VOHVTJHZBZZICP-UHFFFAOYSA-N	271.703	4.368	0	1	CIAF	
Cc1c(F)ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586885521	VNCSINDAASWTJJ-RSLFNQERSA-N	284.378	4.478	0	1	CIAF	
CC[C@H]1OCCC[C@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1	586908125	BQMPZWBFSWVHIR-ZWNOBZJWSA-N	298.308	4.254	0	1	CIAF	
Oc1cccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c12	587085259	OZMINLSZBCUYBJ-UHFFFAOYSA-N	295.729	4.137	0	1	CIAF	
CCn1c(-c2cc3c4c(cccc4n2)CC3)nc2ccccc21	587211554	TZGPPKVSYJTYHN-UHFFFAOYSA-N	299.377	4.370	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H](c1cccc(C)c1)CC2=O	587484507	SKAWWZGHWXTXRS-SFHVURJKSA-N	296.366	4.360	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](CC)(CCC)CC2=O	587489970	QEUCDRMPUNZFCW-QGZVFWFLSA-N	276.376	4.259	0	1	CIAF	
Cc1ccccc1NC(=O)c1c(C)[nH]c2cc(F)ccc12	587635618	OQOKBJZCMRXUHV-UHFFFAOYSA-N	282.318	4.176	0	1	CIAF	
CC(C)c1nn(C)c2c1[C@H](C1CCCCCCC1)NCC2	962922940	SMVKTCXTOQHSFR-SFHVURJKSA-N	289.467	4.091	0	1	CIAF	
Cc1sc2cc(C(=O)Nc3ccccc3)n(C)c2c1C	1772625293	HJUDVEWWYPHQLE-UHFFFAOYSA-N	284.384	4.109	0	1	CIAF	
C(=C/c1cccc(/C=C/c2ccccn2)n1)\c1ccccn1	5596707	NDHWGFRYHPLFFF-DCIPZJNNSA-N	285.350	4.212	0	1	CIAF	
CCCCCCc1c(O)cc(CCCCC)oc1=O	14439132	SWHSFCDMQYUTEL-UHFFFAOYSA-N	266.381	4.201	0	1	CIAF	
CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)cccc1[C@@H]3O	26653491	ALLLCXOCQPZSSG-SFHVURJKSA-N	295.357	4.495	0	1	CIAF	
CCOC(=O)c1oc2cc(CC(C)(C)C)cc(O)c2c1C	28378079	PZWBINDGFCLRPY-UHFFFAOYSA-N	290.359	4.212	0	1	CIAF	
C[C@@H]1C[C@@H]2c3ccc(C(C)(C)C)c4[nH]cc(c34)C[C@H]2N(C)C1	34800944	QXMSVDRZXCYHTI-SRCQZFHVSA-N	296.458	4.445	0	1	CIAF	
O=C(CCCCCCc1ccccc1)c1ncc(F)o1	34803641	KUKHXFUDITXZRG-UHFFFAOYSA-N	275.323	4.190	0	1	CIAF	in-vivo
CN1Cc2ccccc2[C@@H](c2coc3ccccc23)C1	164821848	HGTGGWUXBQZEBH-INIZCTEOSA-N	263.340	4.010	0	1	CIAF	
Cc1cccc([C@@H]2Cc3nc4cccc5c4c(c32)CC5)c1	587214610	CHFDPAQYGCCPBU-INIZCTEOSA-N	271.363	4.330	0	1	CIAF	
Fc1cc2[nH]c(C=C3CCC3)nc2cc1Br	587965199	PIHWLHJRLROFPM-UHFFFAOYSA-N	281.128	4.032	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2cccc(O)c2[nH]1	587968543	RUSVKKISJXQRAE-BENRWUELSA-N	256.349	4.418	0	1	CIAF	
Cc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H]3[C@@H]1[C@H]2C3(C)C	2356596313	ITXIHEUMAQMSJE-KHSQJDLVSA-N	258.361	4.001	0	1	CIAF	
CCCCCn1c(NCc2ccco2)nc2ccccc21	3656456	PBKHHYFLOQJDOQ-UHFFFAOYSA-N	283.375	4.432	0	3	CIAF	
C[C@@H](C(=O)O)c1cc(F)cc(-c2ccc(Cl)cc2)c1	1854366	SGOZMRCRRSPKOY-SECBINFHSA-N	278.710	4.334	0	1	CIAF	
Cc1ccnc2[nH]c(-c3csc4ccccc34)cc(=O)c12	13557540	ULKRWCRZHRHCHT-UHFFFAOYSA-N	292.363	4.113	0	1	CIAF	
CCCC(=O)Nc1ccc(Cc2cccc(OC)c2)cc1	25977935	YAJCTPBNRCUYLP-UHFFFAOYSA-N	283.371	4.025	0	1	CIAF	
O=C(/C=C/c1ccc(Cl)cc1)OCCc1ccccc1	38207265	AXTKMMPTRWKTCS-DHZHZOJOSA-N	286.758	4.139	0	1	CIAF	
CCCCc1ccc(-c2cc(NC(C)C)ncn2)cc1	82160433	MXBKOFAHLFKBTJ-UHFFFAOYSA-N	269.392	4.307	0	1	CIAF	
FC(F)(F)c1cc(-c2ccccc2)c2cn[nH]c2c1	204911714	ORZCBQVVROFUNM-UHFFFAOYSA-N	262.234	4.249	0	1	CIAF	
Fc1cc(F)c2[nH]c(CCc3ccccc3Cl)nc2c1	587059685	UDYWZFFHGAGUJA-UHFFFAOYSA-N	292.716	4.280	0	1	CIAF	
Clc1ccc(C2(c3nc4cnccc4[nH]3)CCC2)cc1	587073392	DQGZVQBBAMFRBP-UHFFFAOYSA-N	283.762	4.081	0	1	CIAF	
Fc1ccc2c(-c3nc4ccc(Cl)nc4[nH]3)coc2c1	587174183	FZHYVAXEWBJZBW-UHFFFAOYSA-N	287.681	4.164	0	1	CIAF	
OCc1[nH]c2cc(Cl)c(F)cc2c1-c1ccc(F)cc1	587630252	HVMQMGVYNMUUKT-UHFFFAOYSA-N	293.700	4.259	0	1	CIAF	
Fc1cccc(-n2nc3cc2Oc2ccc(F)cc2-3)c1	587873954	QJUXZIITFRLVAX-UHFFFAOYSA-N	270.238	3.923	0	1	CIAF	
FC(F)(F)c1cc(Cl)c2[nH]c(CC3CC3)nc2c1	587959366	MJQCBUUFAQXSRO-UHFFFAOYSA-N	274.673	4.188	0	1	CIAF	
CCCCC[C@@]1(C)CC(=O)c2c(ccc(O)c2Cl)O1	1857565025	MBMCTCBFUYCARK-HNNXBMFYSA-N	282.767	4.350	0	1	CIAF	
CC(=O)OCC(C)=C[C@@H]1CC[C@@H](C)[C@@H]2CCC(C)=C12	2356761065	GMTBKCJRMNJNFL-KCXAZCMYSA-N	262.393	4.268	0	1	CIAF	
CCC(C)(C)Nc1ccc2c(C(F)(F)F)cc(=O)[nH]c2c1	14968293	RHOGPSSOKUGEQO-UHFFFAOYSA-N	298.308	4.147	0	1	CIAF	
c1cc2c3c(cc(-c4ccc5c(c4)CCC5)nc3c1)CC2	587212467	AQIQBPSNLCMTML-UHFFFAOYSA-N	271.363	4.489	0	1	CIAF	
CN(C)c1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587214321	XNXPNSASOLMNBU-UHFFFAOYSA-N	274.367	4.066	0	1	CIAF	
CC(=O)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587214663	VZMYFQCCIHCHSI-UHFFFAOYSA-N	273.335	4.203	0	1	CIAF	
Cc1cc(O)c(-c2cc3c4c(cccc4n2)CC3)cc1C	587216304	ZNYRCZCLYLAORZ-UHFFFAOYSA-N	275.351	4.323	0	1	CIAF	
C[C@@H]1CN2C[C@@H]3CC[C@H]4CCc5ccc6c(c54)[C@]3(C)[C@H]2C[C@H]61	2356492928	FRNKVSPOMBSICI-UXNALKHSSA-N	293.454	4.205	0	1	CIAF	
C[C@H](C(=O)O)c1cc(F)cc(-c2ccc(Cl)cc2)c1	1854365	SGOZMRCRRSPKOY-VIFPVBQESA-N	278.710	4.334	0	1	CIAF	
NC[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]2CC[C@@H]1C2	13795203	MQWKAWWKBPNHLR-SZRLZVLASA-N	270.203	4.082	0	1	CIAF	
CCCCN1CCC2(CC1)O[C@@H](CCF)c1ccccc12	66258317	PYPARTUORPDWGN-KRWDZBQOSA-N	291.410	4.209	0	1	CIAF	
c1ccc2c(c1)[C@H]1[C@@H]3CCC[C@H]3[C@H]2N2CCCC[C@H]12	253650438	AZVQKVODWGHOBA-XABWRGDLSA-N	253.389	4.109	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2cc(OC)c(Cl)cc2[nH]1	586886977	DZLFQSQBANUIHQ-RMLUDKJBSA-N	264.756	4.129	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1	586889173	LESLUQRMCHSPGW-OQPBUACISA-N	284.281	4.365	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3cc(F)c(C)c(F)c3)nc2c1	587132634	GNECJQDOLFVYGZ-UHFFFAOYSA-N	276.261	4.264	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H]1OCC[C@@H]31	587209730	UEYTWPHEWIAQOE-RBZFPXEDSA-N	299.329	4.005	0	1	CIAF	
Cc1ccnc2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc12	587969654	SYRHTEZWPBTWAT-VXGBXAGGSA-N	257.381	4.196	0	1	CIAF	
CCCc1nc2ccc(C)cn2c1Cc1ccc(C)cc1	72137978	MCYVFLLKODLFTI-UHFFFAOYSA-N	278.399	4.494	0	3	CIAF	
CCCc1c(OC2CCC2)c2cc(Cl)ccc2[nH]c1=O	3648761	RNMXTKHQHBBFDF-UHFFFAOYSA-N	291.778	4.065	0	1	CIAF	
CCSc1ccc(-c2ncco2)c2c1C(=O)C[C@H](C)C2	26728636	IMNDRTREIHGIIE-SNVBAGLBSA-N	287.384	4.219	0	1	CIAF	
CC(C)[C@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1	35090390	SSUIQPFKMQJHGV-LSDHHAIUSA-N	251.801	4.222	0	1	CIAF	in-vitro
CNC(=N)CCCCCCCCCCCCC(=N)NC	45257868	ZXDAXDBCZXVPBW-UHFFFAOYSA-N	282.476	4.061	0	1	CIAF	
Cc1cccc(CNc2cc(-c3ccc(F)cc3)ncn2)c1	82160764	HHHSMIXGBDJRJH-UHFFFAOYSA-N	293.345	4.203	0	1	CIAF	
CCCCCn1c(-c2cccc(Cl)c2)n[nH]c1=S	95597207	ZBWVNYMOPQGFMP-UHFFFAOYSA-N	281.812	4.451	0	1	CIAF	
Cc1cnc(Cl)c2nc(-c3ccc(Cl)cc3)[nH]c12	587070842	XNKXATFXQVDGCK-UHFFFAOYSA-N	278.142	4.240	0	1	CIAF	
Cc1c(Cl)ccc2nc(-c3cc(F)cc(F)c3O)[nH]c12	587134953	XUQMULSHCPVQJR-UHFFFAOYSA-N	294.688	4.176	0	1	CIAF	
Nc1c(-c2nc3ccc(F)cc3[nH]2)ccc2ccccc12	587253373	JWCRYVCNUONNQT-UHFFFAOYSA-N	277.302	4.104	0	1	CIAF	
O=c1c(O)c(-c2csc3ccccc23)oc2ccccc12	1857559228	FZEUOWCDVGFSIK-UHFFFAOYSA-N	294.331	4.380	0	1	CIAF	
CC(C)(C)[N@]1[C@@H](C(=O)c2ccccc2)[C@H]1c1ccccc1	1857623997	YPGGUVZHSVAUCQ-HLIPFELVSA-N	279.383	4.093	0	1	CIAF	
CC1=C2C=C3CC[C@H]4[C@](C)(CC[C@H]5C[C@]54C)[C@@H]3C[C@@H]2OC1=O	2356563054	OSULXBNEGGTCCA-BMPYPOEISA-N	298.426	4.411	0	1	CIAF	
CC(C)=CCOc1cc(O)cc(CCc2ccc(O)cc2)c1	40891589	TWZZVXRFVFENJE-UHFFFAOYSA-N	298.382	4.228	0	1	CIAF	
CC(=O)O[C@@]1(C)CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C	71928283	HQKQRXZEXPXXIG-PTBVWIJOSA-N	264.409	4.181	0	1	CIAF	in-vitro
COc1ccc2nc(Cl)nc(NC3CCCCC3)c2c1	95808155	CVGSFKJZOLTMIX-UHFFFAOYSA-N	291.782	4.036	0	1	CIAF	
C[C@H](CO)[C@H]1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@@H]13	141686479	NEAZCCULCHXYSI-VTWRMFPLSA-N	264.453	4.494	0	1	CIAF	in-vitro
CC(C)[C@H](O)c1ccc2cc(OCC(F)(F)F)ccc2c1	203910889	KAJOKEZYYKICFN-HNNXBMFYSA-N	298.304	4.470	0	1	CIAF	
Cc1ccc2nc(-c3ccoc3C3CC3)[nH]c2c1C	586900723	FENKXVZZOLVCQZ-UHFFFAOYSA-N	252.317	4.317	0	1	CIAF	
C[C@@H]1CC[C@@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1	587522544	FNMSTJFONPKALL-DFHBCGBQSA-N	284.399	4.335	0	1	CIAF	
COCCc1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12	587634597	LNXXBTPABHYYTO-UHFFFAOYSA-N	287.309	4.302	0	1	CIAF	
O=C(CCc1ccc(C2CCCCC2)cc1)N1CCCC1	1857584197	AKAVYQULEOOYTF-UHFFFAOYSA-N	285.431	4.289	0	1	CIAF	
CCc1ncn(Nc2cccc(C)c2)c1-c1ccccc1	3641452	MSRDUBSVBLFLJP-UHFFFAOYSA-N	277.371	4.296	0	1	CIAF	
CCN1CC(C)=C[C@@H]2c3cccc4[nH]c(SC)c(c34)C[C@H]21	13826370	OMSKNIVCRKPZKB-CZUORRHYSA-N	298.455	4.180	0	1	CIAF	
CCc1ccc(Nc2nc(SC)nc3ncccc23)cc1	27654726	FNCXHMTTYBUKHX-UHFFFAOYSA-N	296.399	4.053	0	1	CIAF	
CCc1cc(Cl)ccc1Oc1ccncc1CN(C)C	29046368	HNYCNSONMUNSQM-UHFFFAOYSA-N	290.794	4.151	0	1	CIAF	
O=C1C[C@H](c2ccc(O)cc2)Oc2c1ccc1ccccc21	29127981	XVZQPMBTMVZZAU-GOSISDBHSA-N	290.318	4.252	0	1	CIAF	
Cc1cc2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c(C)n1	586888948	KIOBBIUAVQUDAO-NUXNZHGMSA-N	281.403	4.043	0	1	CIAF	
Clc1cnc(Cl)c2[nH]c(/C=C\c3ccsc3)nc12	587025098	GNMDNAXMKCYRJZ-UPHRSURJSA-N	296.182	4.497	0	1	CIAF	
c1cc2c3c(cc([C@@]45C[C@@H]6C[C@H]4C[C@@H](C6)C5)nc3c1)CC2	587213244	HMPZBFGVSHRSCE-MIDUOIHTSA-N	275.395	4.411	0	1	CIAF	
CCCOc1cccc(Cc2nc3cccc(F)c3[nH]2)c1	587778103	HGTGFPDZVCCUGU-UHFFFAOYSA-N	284.334	4.082	0	1	CIAF	
Cc1cccc2cc(C(=O)NC3CCCCCCC3)[nH]c12	1857603357	RLOXDHMLQAJRAA-UHFFFAOYSA-N	284.403	4.319	0	1	CIAF	
Cc1ccc([C@H](O)c2nc(-c3ccc(Cl)cc3)c[nH]2)cc1	61907670	OCDBNYCSBQFQQC-INIZCTEOSA-N	298.773	4.120	0	3	CIAF	
O=c1oc2ccccc2c(O)c1CCCCc1ccccc1	13738187	AVRIFGSNWOMHIF-UHFFFAOYSA-N	294.350	4.064	0	1	CIAF	
CC[C@H](O)[C@@H]1C/C=C\C/C=C\C/C=C\CCCCC(=O)O1	14494764	NTSLXGQBSLVZGL-JPNWLXLMSA-N	292.419	4.082	0	1	CIAF	
Cc1cc(Nc2ccccc2)c2c(ccc3[nH]cnc32)n1	39214804	RCQJZEUKMSPDII-UHFFFAOYSA-N	274.327	4.163	0	1	CIAF	
N=C(O)c1ccccc1-c1cc2ccccc2s1	45388949	GPSDWQYBGOQNMT-UHFFFAOYSA-N	253.326	4.452	0	1	CIAF	
COc1ccc(-c2c(-c3ccc(F)cc3)noc2C)cc1	207697172	UMTICMVTSDCINS-UHFFFAOYSA-N	283.302	4.465	0	1	CIAF	
CC(C)CCC[C@@]1(C)CCc2cc(O)cc(O)c2O1	220732142	RRGUDTYWYMZNJD-INIZCTEOSA-N	264.365	4.008	0	1	CIAF	
Cc1ccc2c(C)c3c(nc2c1)-c1c(N)cccc1C3	587211877	YGMBLZBOTLEMFC-UHFFFAOYSA-N	260.340	4.005	0	1	CIAF	
COc1cccc(C)c1-c1nc2ccc(Cl)cc2[nH]1	587786337	KJKBGFDDOYLKHO-UHFFFAOYSA-N	272.735	4.200	0	1	CIAF	
Cc1ccc(-c2nc(=N)[nH]c(-c3ccc(C)cc3)c2C)cc1	1857771529	RCJGEZNSALIENL-UHFFFAOYSA-N	289.382	4.148	0	1	CIAF	
C[C@@H]1[C@H](NCc2ccc(Cl)cc2)[C@H]1c1ccccc1	1857771825	YTYMZVODSIZDEM-VUCTXSBTSA-N	271.791	4.232	0	1	CIAF	
COC(=O)c1ccc2c(C=O)cc(-c3ccccc3)c-2cc1	1857773352	ZOVCJNKQBQGBND-UHFFFAOYSA-N	290.318	4.058	0	1	CIAF	
CCCC[C@H](O)CCC=CC=Cc1cccc(O)c1C=O	2356323823	FCHLSECGCHCCEV-INIZCTEOSA-N	288.387	4.105	0	1	CIAF	
CC=CC=CCCC=CC=CC(=O)NC[C@@H](C)CC	2356443150	BQSJNUCEQQSAKU-INIZCTEOSA-N	261.409	4.174	0	1	CIAF	
CCc1ccc2c(c1)NC(=O)[C@@]2(C)Cc1ccc(Cl)cc1	61902584	BZNFFYMTPKJGPN-SFHVURJKSA-N	299.801	4.355	0	3	CIAF	
CCCn1nc(-c2ccc(O)cc2)c2cccc(Cl)c21	13586341	OEWGFWIYFTVVAZ-UHFFFAOYSA-N	286.762	4.472	0	1	CIAF	
c1ccc(Nc2cccc(-c3cnc4ccccn34)n2)cc1	29044634	GFTJKXFUAJDGEZ-UHFFFAOYSA-N	286.338	4.140	0	1	CIAF	
c1ccc(CCCC2=NO[C@H](Cc3ccccc3)C2)cc1	40413547	XLZNWZZGMUMPFW-LJQANCHMSA-N	279.383	4.397	0	1	CIAF	
C[C@H](c1ccc2c(c1)Cc1cc(F)ccc1-2)n1ccnc1	40979822	RCVFPWFXFQKFAW-GFCCVEGCSA-N	278.330	4.203	0	1	CIAF	
CCOc1cncc(-c2ccc3cc(OC)ccc3c2)c1	40981182	YYDLHEYJRYMTMO-UHFFFAOYSA-N	279.339	4.309	0	1	CIAF	in-vivo
Cc1ccc2[nH]c(=O)c3c(c2c1)Nc1c(C)cccc1S3	64470152	VFENWDMNIHBQEV-UHFFFAOYSA-N	294.379	4.353	0	1	CIAF	
COc1cc(OC)cc([C@@H]2CCCc3cc(OC)ccc32)c1	84633441	SDTDMUYOUWAXJA-SFHVURJKSA-N	298.382	4.181	0	1	CIAF	
CC(C)=CCN1CC[C@@]2(C)c3cc(F)ccc3C[C@H]1[C@@H]2C	100719788	SHBWFWVQWMKEMZ-ZOCIIQOWSA-N	287.422	4.316	0	1	CIAF	
CN(C)[C@@H]1Cc2ccccc2[C@@H](c2cccc(Cl)c2)C1	138755708	VTMJTHCQLMVWGT-SJLPKXTDSA-N	285.818	4.348	0	1	CIAF	
COc1c(C2CCC2)ccc(-c2cnc3[nH]ccc3n2)c1F	212139956	QMDXTHORXOXDHZ-UHFFFAOYSA-N	297.333	4.040	0	1	CIAF	
CCc1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2c1	587053641	HPVJJQMVPYVYNA-UHFFFAOYSA-N	272.735	4.151	0	1	CIAF	
CC/C=C/C[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587480448	KJZUVIKUBDLKLD-BTDICHCPSA-N	274.360	4.035	0	1	CIAF	
C[C@]1(CCO)CC[C@H]2C(=CC[C@H]3[C@](C)(O)CCC[C@]23C)C1	1911576737	HCINTOUWEBPUIJ-UURKPOQGSA-N	292.463	4.063	0	1	CIAF	
CCC[C@@H](C(=O)c1ccc(-c2ccco2)cc1)N1CCCC1	13682150	ULUHBYVKNOUSDX-KRWDZBQOSA-N	297.398	4.394	0	1	CIAF	
Cc1cccc(Nc2ncc(-c3ccccc3)s2)n1	14945016	GWROPDIJKXVREA-UHFFFAOYSA-N	267.357	4.257	0	1	CIAF	
CCCN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1	58617912	DCHNYRBEPPOJBF-UYAOXDASSA-N	279.427	4.475	0	1	CIAF	
Cc1ccc(NC(=O)Nc2ccc(O)c3ccccc23)cc1	70725558	QTHVBAGDRXLZEE-UHFFFAOYSA-N	292.338	4.498	0	1	CIAF	
Cc1cccc(CNCc2coc(-c3cccc(C)c3)n2)c1	72180108	WSZCNZAEVMAUKW-UHFFFAOYSA-N	292.382	4.248	0	1	CIAF	
CC(C)(C)c1ccc2c(c1)C(=O)[C@@H](c1ccccc1)CO2	84618167	OPSSKZBRYHJQDZ-MRXNPFEDSA-N	280.367	4.343	0	1	CIAF	
Clc1ccc(-c2cncc([C@H]3C[C@@H]4CC[C@@H]3N4)c2)cc1	100580084	PBZKITRBPZIVFA-BBWFWOEESA-N	284.790	4.010	0	1	CIAF	
C[C@H]1CCc2c(NC(=O)c3cccnc3Cl)cccc21	103178567	HJKGGXIHFGPGEU-JTQLQIEISA-N	286.762	4.037	0	1	CIAF	
CC(C)(C)[C@@H]1CC(=O)C[C@H](C(C)(C)C)N1C(C)(C)C	103221689	WQMIHDHXRLMSIL-OKILXGFUSA-N	267.457	4.279	0	1	CIAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(C)c(C)cc3[nH]2)cc1	586889248	LZTZIMJQUNUGTL-RDTXWAMCSA-N	294.398	4.325	0	1	CIAF	
Fc1ccc2nc(CSCc3ccsc3)[nH]c2c1	587026990	OFHIEIKQHBXXFM-UHFFFAOYSA-N	278.377	4.197	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H]([C@H](C)CCC)CC2=O	587491862	ZSKACMRTLWZGBP-BDJLRTHQSA-N	276.376	4.115	0	1	CIAF	
CC1(C)C[C@@H]1[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587524657	PMJWCJOAVUDQKY-LPHOPBHVSA-N	284.399	4.335	0	1	CIAF	
CSc1ccc2nc(COc3ccc(C)cc3)[nH]c2c1	587565384	FPJYHMDXZSFCDO-UHFFFAOYSA-N	284.384	4.172	0	1	CIAF	
S=C1CO[C@H](c2ccccc2)c2cc(Cl)ccc2N1	1857759513	QLCRDAJUIZJJGF-OAHLLOKOSA-N	289.787	4.199	0	1	CIAF	
Clc1ccc([C@@H](c2ccccc2)c2ncc[nH]2)cc1	8382737	NVQRBALHGGLWEY-OAHLLOKOSA-N	268.747	4.243	0	3	CIAF	
Clc1ccc(-c2noc(-c3occc3Cl)n2)cc1	13671436	ZNEKVNVVSZSFNI-UHFFFAOYSA-N	281.098	4.303	0	1	CIAF	
CCCN(CC1CC1)[C@@H]1CCc2ccc3[nH]ccc3c2C1	13741735	JBAXPLUIYUXVCS-MRXNPFEDSA-N	282.431	4.147	0	1	CIAF	
CC(=O)OC[C@@H](C)C1=C2C=C(C)CC[C@H]2[C@@H](C)CC1	14918008	FUKIXVYVPOVQMC-GUTXKFCHSA-N	262.393	4.268	0	1	CIAF	
Clc1ccc(C2=NO[C@@H](c3cccc(Cl)c3)O2)cc1	40917187	OQPAAXVGECGBJC-AWEZNQCLSA-N	294.137	4.401	0	1	CIAF	
O=Cc1cn(Cc2ccc(Cl)cc2)c2cc(F)ccc12	71319414	ZDJBYYMQCLSVEI-UHFFFAOYSA-N	287.721	4.295	0	1	CIAF	
COc1ccc2c(c1)C(=O)C[C@H]1C(C)(C)CCC[C@]21C	140483371	KMABYBFXVXYCME-FUHWJXTLSA-N	272.388	4.366	0	1	CIAF	
CCc1ccc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c2c1	587167880	APOZSCLFVDUWRM-NSHDSACASA-N	284.334	4.404	0	1	CIAF	
COc1ncc(-c2cc3c4c(cccc4n2)CC3)cc1Cl	587209230	KQUHVBUGSGZXOG-UHFFFAOYSA-N	296.757	4.057	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@]1(CC[C@@H]1C(C)C)CC2=O	587484621	TWOXHNWOTPDHMH-RDTXWAMCSA-N	288.387	4.115	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2cc(Cl)cnc2[nH]1	587955668	SNCSXYOZXPKIQF-UHFFFAOYSA-N	285.778	4.246	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2cc(Cl)c(F)cc2[nH]1	587967332	NKJCWUSFLVQJNL-RKDXNWHRSA-N	264.731	4.425	0	1	CIAF	
O[C@@H](Cn1c2ccccc2c2cccnc21)C1CCCCC1	653712771	FONGYHWATRQKFH-SFHVURJKSA-N	294.398	4.131	0	1	CIAF	
Oc1c(Br)oc2cc(C(F)(F)F)cc(F)c12	957626376	MQMSQTOPMSSVJD-UHFFFAOYSA-N	299.017	4.059	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@@H]2c1ccc(F)c(C)c1F	963010362	NOQGMSLGCBSVQI-OAHLLOKOSA-N	293.382	4.187	0	1	CIAF	
Fc1ccc2oc(=S)n(Cc3ccccc3)c2c1	1772581025	BZPIJYHPLYAVDD-UHFFFAOYSA-N	259.305	4.151	0	1	CIAF	
CCCn1c(C(=O)Nc2ccccc2)cc2sccc21	1772655194	LVRRTZDOQVIJRZ-UHFFFAOYSA-N	284.384	4.365	0	1	CIAF	
C[C@H](CCO)CC[C@]1(C)[C@H](C)CC[C@]2(CO)C=CCC[C@@H]21	2356477951	NRAGUAXKFOTXTI-VHPHOLNESA-N	294.479	4.166	0	1	CIAF	
CCCCC[C@@H](O)C=CC=CCC=CCCCC(=O)OC	2356745583	LHXZOGRKPMWMPS-QGZVFWFLSA-N	294.435	4.330	0	1	CIAF	
CC[C@@H](C)C=C(C)C=Cc1cc(O)c(C)c(O)c1C=O	2356862418	VANGVRQDFZGVJU-LLVKDONJSA-N	274.360	4.224	0	1	CIAF	
Cc1cc2c(Nc3cnc4ccccc4c3)ncnc2s1	756918	XSKJTBRTKOHKNH-UHFFFAOYSA-N	292.367	4.292	0	1	CIAF	
c1ccc2c(c1)C[C@@H]1c3ccccc3[C@H]2[C@@H]2CCCCN21	13814976	QUGYPNRAYABXBP-ZCNNSNEGSA-N	275.395	4.284	0	1	CIAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C(=O)CCC[C@@]43C)[C@@H]1CCC2=O	34150256	LCPOBMSQUCCYJO-IEVKOWOJSA-N	286.415	4.087	0	1	CIAF	
O=C(O)Cc1ccc(-c2ccccc2)c2ccccc12	39212931	WUUXSXMOMUJQRL-UHFFFAOYSA-N	262.308	4.134	0	1	CIAF	
CCCCN1CCCC[C@H]1[C@H](COC)c1ccccc1	89464395	RZWJKCPHORMYPO-MSOLQXFVSA-N	275.436	4.071	0	1	CIAF	
COc1ccc2oc3ncc(O)c(-c4ccccc4)c3c2c1	95557198	VTQYYPCKVJKBGJ-UHFFFAOYSA-N	291.306	4.362	0	1	CIAF	
COc1cccc(Nc2ccnc3cc(F)ccc23)c1	102694644	MKEHQOTZOSDUJJ-UHFFFAOYSA-N	268.291	4.126	0	1	CIAF	
CCCCC[C@H](O)/C=C/C=C/C/C=C/CCCC(=O)OC	238746801	LHXZOGRKPMWMPS-QMEWQVBTSA-N	294.435	4.330	0	1	CIAF	
Clc1cccc2nc(-c3ccoc3C3CC3)[nH]c12	586901998	RRKJLNCKUHCWMS-UHFFFAOYSA-N	258.708	4.354	0	1	CIAF	
O=C1C[C@]2(CCCC[C@H]2F)Oc2c1ccc1c2CCCC1	587507570	NMDGBNQQQLZXDM-AEFFLSMTSA-N	288.362	4.182	0	1	CIAF	
CC(=O)c1c(C(F)(F)F)[nH]c2c(C)cc(Cl)cc12	587624644	QKZFKBCIVXWYHR-UHFFFAOYSA-N	275.657	4.351	0	1	CIAF	
Cc1c(-c2ccnc(Cl)c2)[nH]c2cc(F)ccc12	587633995	SLADYRWJRKLQKO-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1[C@@H](C)NC(=O)OC(C)(C)C	587635510	MQHOCNKOZSRBKU-SNVBAGLBSA-N	292.354	4.201	0	1	CIAF	
CO[C@H]1CCCc2nc(Nc3c(F)cccc3F)sc21	1857770999	RGYBYYQZTPLQKY-NSHDSACASA-N	296.342	4.189	0	1	CIAF	
CCC1=C[C@H]2C[C@@H](C1)Cc1nc3ccccc3c(N)c12	27525518	JTXWLCKLIIRZKL-OLZOCXBDSA-N	264.372	4.203	0	1	CIAF	
CCCn1c(-c2ccc(O)cc2)cc2ccc(O)cc21	29229761	JJTNFUDTXGAETQ-UHFFFAOYSA-N	267.328	4.130	0	1	CIAF	
CNC[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccc2cc(F)ccc2c1	100966415	HSALZIQGHGTBLM-CBVHJVASSA-N	283.390	4.328	0	1	CIAF	
CC(C)(C)NC(=O)c1ccc2c(c1)CCc1ccccc1N2	169330441	LRQXYRXAEDMTKV-UHFFFAOYSA-N	294.398	4.057	0	1	CIAF	
Cc1c(F)ccc2nc(/C=C/c3ccsc3)[nH]c12	587026861	ZHZIJYSETMNAJQ-GORDUTHDSA-N	258.321	4.242	0	1	CIAF	
CCc1ccc(O)c(-c2cc3c4c(cccc4n2)CC3)c1	587215793	NFXTTYSOZOYXBQ-UHFFFAOYSA-N	275.351	4.268	0	1	CIAF	
CCC[C@]1(C2CC2)c2cc(Cl)ccc2NC(=O)N1C	5763	AMSSKRNHQKLQOW-HNNXBMFYSA-N	278.783	4.223	0	1	CIAF	
CC1(C)c2cc(O)ccc2CC[C@H]1N(CC1CC1)CC1CC1	13583909	IXNMCLDWMKGBKR-LJQANCHMSA-N	299.458	4.107	0	1	CIAF	
CC(C)n1c(-c2ccccc2)nc(=O)c2ccc(Cl)cc21	27638335	XYOQTWXWXIEBIX-UHFFFAOYSA-N	298.773	4.298	0	1	CIAF	
CC(C)(C)c1cc(C(=O)C2CC2)cc2c1OCC2(C)C	39127380	SLQLDRQJFWVOOD-UHFFFAOYSA-N	272.388	4.247	0	1	CIAF	
Cc1cc(-c2cnc(-c3cccc(O)c3)s2)ccc1O	45320855	NTCAQWOZDBYOTO-UHFFFAOYSA-N	283.352	4.197	0	1	CIAF	
CCCC(CCC)COC(=O)NC1CCCCC1	84738941	VPAKUNRMHOCQAH-UHFFFAOYSA-N	255.402	4.262	0	1	CIAF	
Cc1ccc(C(=O)n2c3ccccc3c3ccccc32)cn1	95771529	DOOYIKFRCJPLRV-UHFFFAOYSA-N	286.334	4.186	0	1	CIAF	
Fc1cccc(F)c1C1=N[C@@H](c2ccc(Cl)cc2)CO1	103283149	XENVILFVOZKXQD-CYBMUJFWSA-N	293.700	4.136	0	1	CIAF	
CCc1ccc(-c2nc3c(C)cncc3[nH]2)cc1CC	586878744	JIGBZVPRFZKKQC-UHFFFAOYSA-N	265.360	4.058	0	1	CIAF	
Fc1ccc(OCc2nc3cc(Cl)c(F)cc3[nH]2)cc1	587169063	ROIWQGAKEYKVRT-UHFFFAOYSA-N	294.688	4.074	0	1	CIAF	
CN(C)c1ccccc1-c1cc2c3c(cccc3n1)CC2	587212139	FDKCVKRADWZWSC-UHFFFAOYSA-N	274.367	4.066	0	1	CIAF	
CC(C)[C@@H]1CCCc2c1nc1cccc3c1c2CC3	587213526	JRCPVZPOTHKIRI-ZDUSSCGKSA-N	251.373	4.409	0	1	CIAF	
CCC1(CC)c2cccc(F)c2CCN1[C@H]1CCSC1	962699455	IDKSOWXIPPTXJD-ZDUSSCGKSA-N	293.451	4.205	0	1	CIAF	
CCCCCC=CCC=CCC=CC[C@]1(O)C=CC(=O)O1	2356594204	LVCOGODTZXUSJZ-GOSISDBHSA-N	290.403	4.207	0	1	CIAF	
CC[C@@H](c1ccc(O)cc1)[C@@H](C)c1ccc(O)cc1	3621800	PYYFTORPKDTZJF-YVEFUNNKSA-N	256.345	4.395	0	1	CIAF	
CCCCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12	13583682	MEBUPUARJUIPAP-UHFFFAOYSA-N	283.327	4.249	0	1	CIAF	
CS[C@H](Cn1ccnc1)c1ccc2ccccc2c1	27769884	CCWSLNGROKXMLL-MRXNPFEDSA-N	268.385	4.141	0	1	CIAF	
Cc1cc(O)c(C)c2c1-c1ccc(O)c(C)c1O[C@H]2C	28571602	NXVCUJCNTBPNSZ-NSHDSACASA-N	270.328	4.143	0	1	CIAF	in-vivo
Cc1cc(CCCCCCCCN)sc1CCCCN	28652740	PICYFALBHAVCBN-UHFFFAOYSA-N	296.524	4.180	0	1	CIAF	
COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)N(C)C	29317598	VVYNCDQWXBBGHO-KSTBUPHCSA-N	295.467	4.199	0	1	CIAF	
c1cc(-c2csc(Nc3ccc4c(c3)CCC4)n2)ccn1	45253634	UKMFWHIDCBWWRK-UHFFFAOYSA-N	293.395	4.437	0	1	CIAF	
Cc1cccc(Cn2c([C@@H](N)C(C)C)nc3ccccc32)c1	72114607	BLQMEUJBVHQZJI-SFHVURJKSA-N	293.414	4.049	0	1	CIAF	
CCC[C@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(CCC)CCN2C	100825215	LGTRRAAIUFJICU-YTQUADARSA-N	287.447	4.107	0	1	CIAF	
CCC[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@]1(CCC)CCN2C	101159858	LGTRRAAIUFJICU-NZSAHSFTSA-N	287.447	4.107	0	1	CIAF	
COCCCCCOc1ccc(CC(C)(C)C)cc1	103184821	QKZSBNXJAFWXQB-UHFFFAOYSA-N	264.409	4.471	0	1	CIAF	
Fc1ccc2nc(CSCc3ccsc3)[nH]c2c1F	587025173	FEXIGHPOGGHPMS-UHFFFAOYSA-N	296.367	4.336	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](CC[C@H]1C[C@H]3CC[C@H]1C3)O2	587406844	WIXMFWIEMNEKMW-AJNGGQMLSA-N	299.414	4.127	0	1	CIAF	
CC1(C)[C@@H]2CC[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@H]21	587530856	VTUGJBDFGDJLRN-ZTNFWEORSA-N	296.410	4.335	0	1	CIAF	
c1ccc(C[C@@H](c2ccccc2)c2nc3cnccc3[nH]2)cc1	587954810	AUCUOTDLMXQJHM-KRWDZBQOSA-N	299.377	4.333	0	1	CIAF	
CC1(C)CC(=O)c2cc3c(nc2C1)-c1ccccc1CCC3	653697818	LQOGZMGJJQLCNV-UHFFFAOYSA-N	291.394	4.392	0	1	CIAF	
Cc1c2n(c3ccccc13)C[C@@H](C)O[C@H]2c1ccccc1	653822798	BQYQTSNUGDOYNM-YJYMSZOUSA-N	277.367	4.458	0	1	CIAF	
c1ccc(COc2ccc(-c3cn4c(n3)CCC4)cc2)cc1	1857773094	HRBBIEXCIXPOSD-UHFFFAOYSA-N	290.366	4.075	0	1	CIAF	
CC[C@@H](C)CCCCc1oc(OC)c(C)c(=O)c1C	2356725263	BGZQVGVGWJIOHA-LLVKDONJSA-N	266.381	4.024	0	1	CIAF	
CC1=CN2C=C(C)N(Cc3ccc(Cl)cc3)[C]2C=C1	2356839170	KVGKUIBSNDFEGX-UHFFFAOYSA-N	271.771	4.282	0	1	CIAF	
CCCCN(CCCC)Cc1cc(=O)oc2ccccc12	95599615	XXTULNYAXMHPCE-UHFFFAOYSA-N	287.403	4.195	0	3	CIAF	
COc1cc2nccc(Oc3cccc(C)c3)c2cc1OC	13859451	DKQOYJJIXRSARC-UHFFFAOYSA-N	295.338	4.353	0	1	CIAF	in-vivo
Cc1cccc(Nc2nccc(-c3cc(C)oc3C)n2)c1	26655007	JSZDJETZIZMVLK-UHFFFAOYSA-N	279.343	4.405	0	1	CIAF	
c1ccc([C@H]2SC3(CCNCC3)c3ccccc32)cc1	27880579	RVRFZPWZHBSUEN-QGZVFWFLSA-N	281.424	4.102	0	1	CIAF	
CCC[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	33645672	PREYWAJYVTVVPE-CYBMUJFWSA-N	267.800	4.080	0	1	CIAF	in-vivo
c1ccc(C[C@H]2CCC[C@@H](c3ccccc3)N2)cc1	40980506	URQMHDBKJBHVCR-MSOLQXFVSA-N	251.373	4.113	0	1	CIAF	
CC(C)(C)C/C=C\c1ccc(C(=O)NCC2CC2)cc1	45168079	LUXQGUZGOXGHPT-PLNGDYQASA-N	271.404	4.276	0	1	CIAF	
CCO[P@]1(=O)OC(c2ccccc2)=Cc2ccccc21	49784221	SQUURKPWFORQRH-FQEVSTJZSA-N	286.267	4.070	0	1	CIAF	
Cc1cccc(NC(=O)Nc2cccc3ccc(O)cc23)c1	71340367	JCBUZWRPLCATEB-UHFFFAOYSA-N	292.338	4.498	0	1	CIAF	
Cc1cc2c(cc1O)C=C1C[C@@H](C)[C@@H](O)C(C)(C)[C@@H]1CC2	238739781	VXNHAUUBOYBIGK-XHBKTUGNSA-N	286.415	4.073	0	1	CIAF	
CCc1ccc2nc(-c3cc(F)c(OC)c(F)c3)[nH]c2c1	587134179	AWBNLQOQONTOMV-UHFFFAOYSA-N	288.297	4.079	0	1	CIAF	
Fc1ccc(/C=C\c2nc3cncc(Cl)c3[nH]2)c(F)c1	587148660	JPGYDQWZTJRFEW-RQOWECAXSA-N	291.688	4.060	0	1	CIAF	
Cc1ccc(C)c2[nH]c([C@H](C)Oc3ccc(F)cc3)nc12	587168831	NUWBQMYQUCQDRJ-LBPRGKRZSA-N	284.334	4.459	0	1	CIAF	
CC(C)SC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587529988	AOTSCBKRFDGPQM-CYBMUJFWSA-N	290.428	4.041	0	1	CIAF	
CCC1=C[C@H](C[C@@H](C)C[C@@H](C)CC)OC1=CC(=O)OC	2356702985	GFRBKSGVXXSCBF-YDHLFZDLSA-N	280.408	4.241	0	1	CIAF	
CC(=O)Oc1c(-c2ccccc2)oc2ccccc12	1857533	PHCKIGCOCCRWDD-UHFFFAOYSA-N	252.269	4.025	0	1	CIAF	
c1ccc([C@H](c2ccc(-n3cccc3)cc2)n2ccnc2)cc1	28239100	HBPCHPGVRZSBLY-HXUWFJFHSA-N	299.377	4.312	0	1	CIAF	
NC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1ccc(Cl)c(Cl)c1	36177464	MQWKAWWKBPNHLR-XHEDZOQISA-N	270.203	4.082	0	1	CIAF	
CCCCCNc1nccc2[nH]c3ccccc3c12	40973546	QIUBQAXHKBRFBV-UHFFFAOYSA-N	253.349	4.318	0	1	CIAF	
CN1C[C@H]2CCCC[C@@]2(c2ccc3ccccc3c2)C1	72106669	BIDMNSYJUSJTRE-MOPGFXCFSA-N	265.400	4.213	0	1	CIAF	
Cc1ccc(-c2cc(NCc3cccs3)ncn2)cc1	82160867	JQCNFEGETDUCGM-UHFFFAOYSA-N	281.384	4.126	0	1	CIAF	
CNc1c(F)cccc1-c1nc2cc(Cl)cc(F)c2[nH]1	587135851	PULLDSPQUDDFKV-UHFFFAOYSA-N	293.704	4.203	0	1	CIAF	
CCCCC[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587477557	CZMVFCNUAANMKX-LBPRGKRZSA-N	276.376	4.259	0	1	CIAF	
O=C1C[C@@H](c2ccccc2F)Oc2c1ccc1c2CCCC1	587506565	UEIMVXVBKCPNTF-SFHVURJKSA-N	296.341	4.411	0	1	CIAF	
CCCC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587526913	XVLUZAUMFCYRNK-SFHVURJKSA-N	272.388	4.480	0	1	CIAF	
CCOC(OCC)c1nc(-c2ccc(C)c(C)c2)cs1	587920220	FOJUKCJLRRGBGL-UHFFFAOYSA-N	291.416	4.499	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cccnc2[nH]1	587952720	WAQOUXHQMDWTTR-SCRDCRAPSA-N	273.380	4.004	0	1	CIAF	
CCC=CC[C@@H](O)C=CC=CCC=CCCCCC(=O)O	2356660516	NGBYXHBSPUAWMR-QGZVFWFLSA-N	292.419	4.407	0	1	CIAF	
CCCCN1CC[C@H]2c3ccccc3CCC[C@@H]2C1	3805468	DZLIMMKPSQDNFZ-SJLPKXTDSA-N	257.421	4.229	0	1	CIAF	
Cc1cc(C)cc(Nc2nccc(-c3ccc(C)o3)n2)c1	26655508	BIBYTHKUDHFAEG-UHFFFAOYSA-N	279.343	4.405	0	1	CIAF	
C[C@]12CC[C@@H]3c4cc(F)ccc4CC[C@H]3[C@@H]1CC[C@@H]2O	27755109	GWTOYQUFWLAPHJ-YFUQURRKSA-N	274.379	4.043	0	1	CIAF	
Fc1ccc(-c2nss/c2=N\c2ccccc2)cc1	40866332	XJBKMTVTPLBNOR-PEZBUJJGSA-N	288.372	4.243	0	1	CIAF	
CO[C@H]1[N+]([O-])=C(/C=C/c2cccc3ccccc23)CC1(C)C	103079274	ACOQGEYSPYUWRR-IENJSVCTSA-N	295.382	4.207	0	1	CIAF	
CS[C@]1(C)C[C@@H]2[C@H](C[C@@H]1N1CCCCC1)C2(C)C	105509796	ATUFQGIVQRQCFZ-KNCOVGOOSA-N	267.482	4.029	0	1	CIAF	
COc1ccc([C@H]2CC[C@@H](c3ccccc3)O2)cc1OC	212989804	SMHFGWYBNDQVBK-JKSUJKDBSA-N	284.355	4.297	0	1	CIAF	
Clc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)cc1	253991595	PBZKITRBPZIVFA-BRWVUGGUSA-N	284.790	4.010	0	1	CIAF	in-vitro
Cc1cc2[nH]c(-c3coc4cc(F)ccc34)nc2c(C)n1	587176048	ZXDJHEPMFADVAI-UHFFFAOYSA-N	281.290	4.127	0	1	CIAF	
O=C(c1ccc(Cl)cc1)c1cc2c3c(cccc3n1)CC2	587209276	MREPJDFWEQLMJY-UHFFFAOYSA-N	293.753	4.218	0	1	CIAF	
CC1([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587521282	DYPPAMSAHFEGKZ-SFHVURJKSA-N	270.372	4.089	0	1	CIAF	
CSc1ccc(-c2csc(CC3CC3)n2)cc1	587926357	XLOQHAVQUYTNDY-UHFFFAOYSA-N	261.415	4.485	0	1	CIAF	
CC/C(=C/c1nc2cnc(Cl)[nH]c-2n1)c1ccc(C)cc1	587967244	MVRXDHLLXZQOGL-FLIBITNWSA-N	298.777	4.217	0	1	CIAF	
Cc1c(F)ccc2c1[C@H](c1ccc([C@H]3C[C@@H]3C)o1)NCC2	962149502	WPXOUKJTGLOSFU-IMQJOWEQSA-N	285.362	4.086	0	1	CIAF	
Cc1ccc(C)c2c1[C@H]1C(C)(C)CCC[C@@]1(C)S2(=O)=O	2356621939	VHOOAKQUZSNFJY-DOTOQJQBSA-N	292.444	4.143	0	1	CIAF	
C[C@H](O)CCCC=CC=CCCCc1ccccn1	2356639992	KUXJKPYGNYWXQB-INIZCTEOSA-N	259.393	4.068	0	1	CIAF	
N=C(NCc1cccc(Cl)c1)c1ccc(Cl)cc1	13487847	LGIMDWHICRDCBI-UHFFFAOYSA-N	279.170	4.109	0	1	CIAF	
c1ccc(CNc2nccc3[nH]c4ccccc4c23)cc1	40979483	BAXGMVZPIKBETJ-UHFFFAOYSA-N	273.339	4.328	0	1	CIAF	
Oc1ccc(-c2c(-c3ccccc3)nc3ccccn23)cc1	95577738	NXZUUYHJJFBAKL-UHFFFAOYSA-N	286.334	4.374	0	1	CIAF	
CN(C)[C@@H]1Cc2ccccc2[C@@H](C2CCCCC2)C1	113502190	HPJYLXUSOIBNGG-SJLPKXTDSA-N	257.421	4.227	0	1	CIAF	
Cc1ccc(NC(=O)[C@@H]2[C@@H]3/C=C/CCCC[C@@H]32)cc1C	169296775	MPBGWYPDYQRNEJ-QNONSRJCSA-N	269.388	4.234	0	1	CIAF	
CCCC1(c2nc3c(Cl)c(Cl)cnc3[nH]2)CCC1	586877609	GTTOZBQJWVEHDF-UHFFFAOYSA-N	284.190	4.487	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1	586888425	IVVRPIHOKPSLSV-QTTZVWFDSA-N	270.163	4.168	0	1	CIAF	
Cc1c(F)ccc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c12	587113701	XKFSPXPIJHHFSV-UHFFFAOYSA-N	297.255	4.035	0	1	CIAF	
CNc1c(F)cccc1-c1nc2ccc(C)c(C)c2[nH]1	587135669	LXFXFKBBUXQIKC-UHFFFAOYSA-N	269.323	4.028	0	1	CIAF	
CSc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587410146	LQORWPTWHKNAMT-INIZCTEOSA-N	299.395	4.006	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(-c3cnn(C)c3)c(C)c2c1	587642866	PIDLECHLHYQRHA-LLVKDONJSA-N	267.376	4.390	0	1	CIAF	
O[C@@H](c1ccc(F)cc1)c1nc(-c2ccccc2)cs1	61906394	IUOMBVVMXINKDM-HNNXBMFYSA-N	285.343	4.031	0	3	CIAF	
COc1ccc(-c2cnsc2-c2ccc(OC)cc2)cc1	40898082	COPANKICKKUPAC-UHFFFAOYSA-N	297.379	4.494	0	1	CIAF	in-vivo
CCCCCC[C@@H]1CN(c2ccc(C)cc2)C(=O)O1	49781433	WFGXQNQMXZFOEN-OAHLLOKOSA-N	261.365	4.291	0	1	CIAF	
Cc1cc2[nH]c([C@@H]3C[C@H]3c3cccc(F)c3F)nc2c(C)n1	587153239	XHOBRRQBUOKKJP-NWDGAFQWSA-N	299.324	4.124	0	1	CIAF	
C[C@H]1CCc2c1nc1cccc3c1c2-c1ccccc1C3=O	587206239	BQDLQZHHFBVJRG-NSHDSACASA-N	285.346	4.496	0	1	CIAF	
Cc1ccc(CC(=O)c2coc3ccccc23)c(C)c1	587280727	VTZIRIBCRATKPK-UHFFFAOYSA-N	264.324	4.475	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H]1C1CCCC1)O2	587405163	JLJLNIWBOAPIRI-HNAYVOBHSA-N	299.414	4.272	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H]([C@@H](C)CC(C)C)CC2=O	587490733	UMBDJKJLCOFBQV-SJCJKPOMSA-N	290.403	4.361	0	1	CIAF	
Cc1ccc2[nH]c3c(c2c1)CC[C@H](N[C@H]1CC[C@H](C)C1)C3	1772581031	CIIXPQMLJXFNRU-QEJZJMRPSA-N	282.431	4.112	0	1	CIAF	
COc1ccccc1-c1nccc(Nc2ccc(F)cc2)n1	4239364	FTCMNUDXCSOFHG-UHFFFAOYSA-N	295.317	4.035	0	1	CIAF	
O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1c1cccnc1	13822082	UZUUXEYJDKQWLL-KWOCMJOKSA-N	299.414	4.413	0	1	CIAF	
COc1ccc2[nH]c3c(c2c1)[C@H]1c2ccccc2[C@H]1CC3	26575847	VAOJVDQDVKCVGN-KDOFPFPSSA-N	275.351	4.352	0	1	CIAF	
CCCN(Cc1ccccc1)[C@@H]1CCc2cccc(O)c2C1	27558253	JXRXMPPUQZXHPG-GOSISDBHSA-N	295.426	4.162	0	1	CIAF	
CC(C)CCc1cc(OCC(C)C)nc(OCC(C)C)n1	40953251	JRRYFXZBVRBKOV-UHFFFAOYSA-N	294.439	4.135	0	1	CIAF	
O=c1oc(OCC2CCCC2)c(Cl)c2ccccc12	40956410	KADJTKTURGZQFA-UHFFFAOYSA-N	278.735	4.015	0	1	CIAF	
C[C@@H](CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@@H]13	59778608	LJYDKYKZGGROIV-OVAAFMSASA-N	262.437	4.414	0	1	CIAF	in-vitro
CCCCC1CCC(c2nc3ccnc(O)c3[nH]2)CC1	586885053	VFTQEBFWYTXBGH-UHFFFAOYSA-N	273.380	4.128	0	1	CIAF	
COc1ccc([C@H](C)c2cc3c4c(cccc4n2)CC3)cc1	587214806	UYAJWNUGMZACRI-ZDUSSCGKSA-N	289.378	4.494	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1[C@@H](C)NC(=O)OC(C)(C)C	587634813	FLMLYSVDTRTHOF-SNVBAGLBSA-N	292.354	4.201	0	1	CIAF	
CCOc1cc(-c2cccc(F)c2)nn1-c1ccc(C)cc1	587871911	PQIFDJCGMPWVRU-UHFFFAOYSA-N	296.345	4.386	0	1	CIAF	
C/C(=C\c1nc2cccc(O)c2[nH]1)C1CCCCC1	587968053	NWFWQEFLKRWLOB-ZHACJKMWSA-N	256.349	4.252	0	1	CIAF	
CC(=O)Nc1cc(-c2ccccc2)cc(-c2ccccc2)n1	1772614438	YONZAMMGYHBDPZ-UHFFFAOYSA-N	288.350	4.374	0	1	CIAF	
C[C@H]1C[C@@H](C)C[C@H]2C=C[C@@H](C)[C@@H](C=CC=CC(=O)O)[C@H]12	2356397555	DUGGXGNWQZWAAS-CQSHOCRRSA-N	274.404	4.304	0	1	CIAF	
C[P@](=O)(CCSc1ccccc1)c1ccccc1	1622839	DWYKUNFLSUYNSF-KRWDZBQOSA-N	276.341	4.097	0	1	CIAF	
Oc1ccc(-c2ccc3c(F)c(O)ccc3c2)cc1	13645014	VQATUPWMFYRKSD-UHFFFAOYSA-N	254.260	4.057	0	1	CIAF	in-vivo
CNC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1ccc2cc(F)ccc2c1	26991903	HSALZIQGHGTBLM-FXECBMLZSA-N	283.390	4.328	0	1	CIAF	
CN1CC=C(CCc2ccc3ccccc3c2)CC1	28264542	QVNHMQOLNPGCLF-UHFFFAOYSA-N	251.373	4.034	0	1	CIAF	
CCSC(=S)SCC(=O)c1ccc(Cl)cc1	28709976	VZRHGGHKSPIJTI-UHFFFAOYSA-N	290.862	4.294	0	1	CIAF	
CNCCCCOc1ccccc1[C@@H](C)c1ccccc1	29249869	OJWMSDUAQMCFDU-INIZCTEOSA-N	283.415	4.217	0	1	CIAF	
CN[C@@H]1CC[C@H](Oc2ccccc2C)c2ccccc21	40829623	RFOPOIPYLVKPSZ-AEFFLSMTSA-N	267.372	4.169	0	1	CIAF	
CN1C[C@@H]2CCCC[C@]2(c2cccc3ccccc23)C1	72111387	JUHGVUXNNZSORA-LPHOPBHVSA-N	265.400	4.213	0	1	CIAF	
CCOc1ccc(-c2cc(NCCC(C)C)ncn2)cc1	82160580	VKZDZWMPUNTFPC-UHFFFAOYSA-N	285.391	4.000	0	1	CIAF	
COCc1ccc(Cl)cc1N(C)c1ccc(OC)cc1	96910980	JOQRIEZWVNWGML-UHFFFAOYSA-N	291.778	4.263	0	1	CIAF	
CCOCc1ccc(-c2nc3cc(F)c(Cl)cc3[nH]2)o1	586902875	HPJNCITWFFBIDW-UHFFFAOYSA-N	294.713	4.152	0	1	CIAF	
CC[C@@H]1OCCC[C@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1	586908122	BQMPZWBFSWVHIR-MFKMUULPSA-N	298.308	4.254	0	1	CIAF	
O=C(c1ccccc1F)c1coc2ccc(Cl)cc12	587279109	WEZAQGXKVNRWEO-UHFFFAOYSA-N	274.678	4.456	0	1	CIAF	
c1ccc(-n2cc(-c3ccncc3)c3ccncc32)cc1	1911585747	OJNWEVWJYCSDGV-UHFFFAOYSA-N	271.323	4.088	0	1	CIAF	
CC(C)=CCCC(C)=CCOc1ccc(CCO)cc1	2356339214	HUEGMMWEUQMMTG-UHFFFAOYSA-N	274.404	4.293	0	1	CIAF	
O=Cc1ccc(-c2ccc(-c3ccc(CO)s3)o2)s1	1856352	RPMXZAKYUQBPGO-UHFFFAOYSA-N	290.365	4.041	0	1	CIAF	
Cc1ccn2nc(-c3ccc(-c4ccccc4)cc3)nc2c1	26491611	XJBTYLZKRTVQLN-UHFFFAOYSA-N	285.350	4.372	0	1	CIAF	
COc1cc(-c2ccc[nH]2)[nH]c1/C=C1\C=Nc2ccccc21	28570357	LJODGZYQOGMPIZ-FMIVXFBMSA-N	289.338	4.275	0	1	CIAF	
Cc1cc(=O)oc2c1ccc1oc3ccccc3c12	34565013	AUQPFZLWGKBMBX-UHFFFAOYSA-N	250.253	4.001	0	1	CIAF	
CCNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)[C@H](C2)[C@@H]1C	100806620	OLPQWIWZIFECJG-KPOBHBOGSA-N	298.474	4.053	0	1	CIAF	
C[C@@H](NC(=O)c1ccc(F)cc1Cl)[C@H]1C[C@@H]2CC[C@@H]1C2	101940263	DUIZBZJEUSQOSX-ZHSDAYTOSA-N	295.785	4.034	0	1	CIAF	
Fc1cccc(F)c1C1=NC[C@H](c2ccccc2)S1	103287809	VWMYICUUTTWPLA-CYBMUJFWSA-N	275.323	4.200	0	1	CIAF	
CSc1ccc(C2=NN[C@@H](c3ccccc3)S2)cc1	169700612	GLWKBSNAEGRZSA-CQSZACIVSA-N	286.425	4.105	0	1	CIAF	
C[C@]12c3ccccc3[C@@H]([C@H]3CCC[C@H]31)N1CCCC[C@@H]12	195313099	PYEGEVOUDUTFPP-DZRGKWQISA-N	267.416	4.283	0	1	CIAF	
Cc1c(F)ccc2nc([C@H]3Cc4ccccc4S3)[nH]c12	587043125	ORXBFKWLBMJFPK-CQSZACIVSA-N	284.359	4.400	0	1	CIAF	
Fc1cc2nc(C3(F)CCCCC3)[nH]c2c(F)c1F	587133153	YQXPRIDJDUVDRX-UHFFFAOYSA-N	272.245	4.109	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)[C@@H]1C[C@H]4[C@@H]3CCC[C@H]13)CC2	587215891	WIVHTBKRYUUVNX-PAPYEOQZSA-N	261.368	4.334	0	1	CIAF	
CS[C@@H]1CCCc2c1nc1cccc3c1c2CC3	587216897	PULMKMYJHURKJS-CQSZACIVSA-N	255.386	4.074	0	1	CIAF	
Cc1cc(Cl)cc2nc(/C=C\c3ccc(N)cc3)[nH]c12	587251453	HWUVXCGRLSPJGU-DAXSKMNVSA-N	283.762	4.277	0	1	CIAF	
Oc1ccc(CC[C@@H](O)CCC=Cc2ccccc2)cc1	2356500238	PXPIJNMPDAFWSF-SFHVURJKSA-N	282.383	4.179	0	1	CIAF	
Oc1ccc(O)c([C@]2(c3ccccc3)C[C@H]3CC[C@@H]2C3)c1	29040781	RBURFIVZIQBDSJ-OHNRDTAOSA-N	280.367	4.204	0	1	CIAF	
Fc1cccc(C2CCNCC2)c1Oc1ccccc1	45318962	WWIFVPBPYYVHTD-UHFFFAOYSA-N	271.335	4.085	0	1	CIAF	in-vivo
O=C(Nc1cccc(F)c1)Nc1cccc2ccc(O)cc12	71340523	GZFMFMWSIJNSNG-UHFFFAOYSA-N	296.301	4.329	0	1	CIAF	
c1ccc(O[C@@H](c2ccc3ccccc3c2)C2CNC2)cc1	95552306	UIMUDQPFCACMJA-FQEVSTJZSA-N	289.378	4.179	0	1	CIAF	
CCCCCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C	100733194	XPPRDCVATUTJON-MDASCCDHSA-N	287.447	4.107	0	1	CIAF	
CCC(=O)[C@@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@H]2CC[C@H]1N2	100771927	CANHDSFHJWZGEY-YWTNHNAXSA-N	285.431	4.013	0	1	CIAF	
CNc1ccc2nc(-c3ccc([18F])cc3)sc2c1	101869246	SINPCKKOBGRTRC-HUYCHCPVSA-N	257.324	4.144	0	1	CIAF	
OCCCCCC[C@@H]1CC[C@H]2[C@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21	102186208	OPEALXSBJSNYAZ-XXBHRLPUSA-N	262.437	4.248	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cc(OC)c(Cl)cc2[nH]1	586886980	DZLFQSQBANUIHQ-XLKFXECMSA-N	264.756	4.129	0	1	CIAF	
CC[C@@H]1OCCC[C@H]1c1nc2ccc(OC(C)C)cc2[nH]1	586912318	NWZKZPDLEAXEGO-CJNGLKHVSA-N	288.391	4.023	0	1	CIAF	
COc1cc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2cc1C	587161338	MXQNYHFTMQVSOF-KBPBESRZSA-N	296.345	4.290	0	1	CIAF	
Fc1ccc(OCc2cc3c4c(cccc4n2)CC3)cc1F	587210604	RZOPQFUYKSGQLM-UHFFFAOYSA-N	297.304	4.191	0	1	CIAF	
Cc1ccc(-c2cc3c4c(cccc4n2)CC3)c(O)c1	587216213	WMFILLFEVJZNOX-UHFFFAOYSA-N	261.324	4.014	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccsc1)CC2=O	587493888	HEPHUZPWQNDSCP-OAHLLOKOSA-N	288.368	4.113	0	1	CIAF	
Cc1cc2nc(COC/C=C\c3ccccc3)[nH]c2cc1F	587781159	QZGXZMWEGCXSAB-YVMONPNESA-N	296.345	4.240	0	1	CIAF	
Cc1cc(C)c2cc(CNC(=O)C3CCCCCC3)[nH]c2c1	1857628556	JKKAYTFVJIUFOC-UHFFFAOYSA-N	298.430	4.371	0	1	CIAF	
COc1ccc([C@H]2CC[C@@H](c3ccccc3)O2)c(OC)c1	1857762424	WTYJDEFFKUZCOA-DLBZAZTESA-N	284.355	4.297	0	1	CIAF	
Oc1noc2cccc(Nc3cccc(C(F)(F)F)c3)c12	1857767577	CUMISUVGMQPPQZ-UHFFFAOYSA-N	294.232	4.296	0	1	CIAF	
C[C@@H]1CC[C@@H](CCCCCCCCCO)N2CCC[C@H]12	2356648258	UQQQJJFFLGEZOH-KZNAEPCWSA-N	281.484	4.362	0	1	CIAF	
CCCC[C@H]1CC[C@@H](CC)c2ccc(S(=O)(=O)O)cc21	2356872659	ZANYAOJPVAPRQY-OLZOCXBDSA-N	296.432	4.495	0	1	CIAF	
CCOC(=O)c1c(Nc2ccccc2)sc2cccnc12	12947100	OAOXXRIZCJLTMS-UHFFFAOYSA-N	298.367	4.217	0	1	CIAF	
Fc1cccc(O[C@@H](c2ccccc2)C2CCOCC2)c1	13531061	NWYNYCVQSOJKSC-SFHVURJKSA-N	286.346	4.372	0	1	CIAF	
C[C@@H](Nc1ncc(-c2ccccc2)n1C)c1ccccc1	29327929	NUZKNNSXCUXINE-CQSZACIVSA-N	277.371	4.260	0	1	CIAF	
FC(F)(F)Oc1ccccc1Nc1noc2ccccc12	45302649	YJTWQPQNKDYSQV-UHFFFAOYSA-N	294.232	4.470	0	1	CIAF	
Nc1ccccc1C(=O)N(c1ccccc1)c1ccccc1	98083574	QHLOGYNWMNYHBE-UHFFFAOYSA-N	288.350	4.247	0	1	CIAF	
C[C@H](NC(=O)c1ccc(F)cc1Cl)[C@H]1C[C@@H]2CC[C@@H]1C2	101940259	DUIZBZJEUSQOSX-ICUOPCATSA-N	295.785	4.034	0	1	CIAF	
COc1ccccc1[C@H]1N(c2ccc(C)cc2)C(=O)C1(C)C	169324187	RIPOVNFLRUPJOF-QGZVFWFLSA-N	295.382	4.118	0	1	CIAF	
OCCCCCCCCCCCc1nc2cccnc2[nH]1	586894541	KZERUINWKJMXRI-UHFFFAOYSA-N	289.423	4.004	0	1	CIAF	
Cc1cc(C)c2nc(-c3oc4c(c3C)[C@H](O)CCC4)[nH]c2c1	586905251	IHSCGXYGRLYDQK-CYBMUJFWSA-N	296.370	4.118	0	1	CIAF	
Cc1cc2[nH]c(CSCc3ccsc3)nc2c(C)n1	587025674	MKHOXXGDRNZKMH-UHFFFAOYSA-N	289.429	4.070	0	1	CIAF	
Cc1ccc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c2n1	587969403	OXCNBWBKXZZLKE-VXGBXAGGSA-N	257.381	4.196	0	1	CIAF	
CSc1ccc2nc([C@@H]3CC=CC[C@H]3C)[nH]c2c1	587970415	GXYCUOZNYJXEIK-ZYHUDNBSSA-N	258.390	4.355	0	1	CIAF	
Cc1cccc(CNc2ncncc2-c2ccccc2C)c1	4266239	OJPIODKKYIWLDI-UHFFFAOYSA-N	289.382	4.373	0	1	CIAF	
COc1cccc2c(O)c(Cc3ccccc3)ccc12	27199673	LCJHJYAHVAYNBF-UHFFFAOYSA-N	264.324	4.145	0	1	CIAF	
N=C(Cc1ccc2ccccc2c1Cl)N1CCCC1	29462987	NGWSLKNEBXKYSO-UHFFFAOYSA-N	272.779	4.109	0	1	CIAF	
C/C=C(\c1cc(Cl)ccc1OCCC)n1ccnc1	34075127	ZJTYSCYPGUTJHR-LNKIKWGQSA-N	276.767	4.234	0	1	CIAF	
CCOCc1ccc(-c2nc3cc(SC)ccc3[nH]2)o1	586903691	SWNTYSPXJDXTSM-UHFFFAOYSA-N	288.372	4.081	0	1	CIAF	
COc1ccc2nc(/C=C\c3ccc(F)cc3F)[nH]c2c1	587151057	PQRBUPXMIOSBOS-CLTKARDFSA-N	286.281	4.020	0	1	CIAF	
CC(C)C[C@H]1CCc2c(nc3cccc4c3c2CC4)C1	587214965	GSAQUERDUAWAFF-CYBMUJFWSA-N	265.400	4.484	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc([C@H]3C[C@H]3C)o1)O2	587410920	HHXDRLRTPBPDHD-VGTOOOLASA-N	297.354	4.000	0	1	CIAF	
C[C@]1(C2CC2)NCCc2cccc(-c3ccccc3)c21	962657291	ALULNODPHIWJQJ-LJQANCHMSA-N	263.384	4.125	0	1	CIAF	
CC(C)SC[C@@H]1NCCc2c(Cl)cc(Cl)cc21	963114997	YRPJQCQTQRLPPD-ZDUSSCGKSA-N	290.259	4.322	0	1	CIAF	
O=C(O)[C@H](CCCCCCCCO)CCC1CCCC1	1911583439	YBSOLPRPQODDKD-MRXNPFEDSA-N	284.440	4.381	0	1	CIAF	
CC(=O)c1c(Cc2cccc(C(F)(F)F)c2)c[nH]c1C	3407910	MPCQLOCLNPFTRZ-UHFFFAOYSA-N	281.277	4.135	0	1	CIAF	
CC(C)(C)Cn1c2ccccc2c2cc(N)ccc21	27103221	DXEVNLHFQVXHGP-UHFFFAOYSA-N	252.361	4.423	0	1	CIAF	
CC(C)=CCN1CCC[C@@]2(c3cccc(O)c3)CC[C@@H]1C2	29246611	KLNUREJYRYSSDS-IEBWSBKVSA-N	285.431	4.245	0	1	CIAF	
O/C(=C/c1ccccn1)c1c(Cl)cccc1Cl	100055130	IFAZOCMFASXWQS-XYOKQWHBSA-N	266.127	4.445	0	1	CIAF	
COC(=O)C1=C(c2ccc(Cl)cc2Cl)[C@H]2CC[C@H]1C2	101425273	FTHIFOZLTXZJMC-IUCAKERBSA-N	297.181	4.350	0	1	CIAF	
CC[C@H](O)CCCCCCCCCCCC(=O)O	117399971	XEBPWQJPKCLCII-AWEZNQCLSA-N	258.402	4.133	0	1	CIAF	
NC(=O)c1ccc(Sc2cccc3ccccc23)cc1	299835769	LOGNFHUXGNJYGU-UHFFFAOYSA-N	279.364	4.090	0	1	CIAF	
CCc1ccc2[nH]c(-c3oc4c(c3C)[C@@H](O)CCC4)nc2c1	586905247	ICWIFHBSTWXVBV-AWEZNQCLSA-N	296.370	4.063	0	1	CIAF	
CCN(C)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587212933	MWMOPHRVOZQGAE-UHFFFAOYSA-N	288.394	4.457	0	1	CIAF	
CC[C@H](C)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587955013	DXIZCSLHNQPGBO-LURJTMIESA-N	260.234	4.234	0	1	CIAF	
c1ccc(Cc2c[nH]c(=NCCC3CCCCC3)o2)cc1	1857757535	ABXJHLCQNKNPSJ-UHFFFAOYSA-N	284.403	4.070	0	1	CIAF	
C[C@]1(O)CCC[C@]2(C)[C@H]3CC[C@]4(C)CCO[C@@H]4C3=CC[C@@H]12	1911577777	FWTKVIBNWCLLSZ-BVPSZOQCSA-N	290.447	4.079	0	1	CIAF	
O=C1Nc2c(Cl)ccc(Cl)c2C2(CCCCC2)N1	1491097	MFESEDFKTIAUHD-UHFFFAOYSA-N	285.174	4.288	0	1	CIAF	
CC[C@@H](c1ccccc1)c1c(OC)oc2ccccc2c1=O	13809286	SUISXDGOTOGLMY-AWEZNQCLSA-N	294.350	4.344	0	1	CIAF	
OCCCCC/C=C(\c1ccccc1)c1cccnc1	26741098	BXZOICLPXGVIPJ-LDADJPATSA-N	267.372	4.066	0	1	CIAF	
CC(=N)NCCCCCCCCCCCCNC(C)=N	28709043	CYMNLAFTHLLLKE-UHFFFAOYSA-N	282.476	4.061	0	1	CIAF	in-vivo
C[C@@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21	29250204	YTURFAGTNWFVSC-OALUTQOASA-N	263.384	4.143	0	1	CIAF	
CCCOc1ccc2ccc(=O)oc2c1CCC(C)C	29478534	RXYKURHSOHRVOB-UHFFFAOYSA-N	274.360	4.170	0	1	CIAF	
CCC1=C[C@@H]2Cc3nc4ccccc4c(N)c3[C@@H](C1)C2	100833270	RNTAEWUQJLKDIO-STQMWFEESA-N	264.372	4.203	0	1	CIAF	
COc1cccc2nc(/C=C\c3ccc(C)c(F)c3)[nH]c12	587146865	YWNGIANOWGGCRH-HJWRWDBZSA-N	282.318	4.189	0	1	CIAF	
Fc1ccc(F)c(-c2cc3c4c(cccc4n2)CC3)c1F	587210697	VYIPAKSVEKODJH-UHFFFAOYSA-N	285.268	4.418	0	1	CIAF	
Cc1ccccc1Cc1cc2c3c(cccc3n1)CC2	587214376	SVSHZJAWEDZRPD-UHFFFAOYSA-N	259.352	4.233	0	1	CIAF	
Cc1ccc(OCc2nc3cc(Cl)cc(F)c3[nH]2)cc1	587565338	BSZUFGIUDZQCBE-UHFFFAOYSA-N	290.725	4.243	0	1	CIAF	
c1ccc(-c2cncn2Cc2cc3ccccc3[nH]2)cc1	1857631986	LBJSTVXBHUOORC-UHFFFAOYSA-N	273.339	4.080	0	1	CIAF	
CC(C)(C)N1[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1	1614233	YPGGUVZHSVAUCQ-LIHHCBPRSA-N	279.383	4.093	0	1	CIAF	
CC(C)=CCC[C@]1(C)C=Cc2cc(C(=O)O)ccc2O1	14592396	SSDSHOBZYIWOHD-QGZVFWFLSA-N	272.344	4.296	0	1	CIAF	
CCCn1c2c(c3ccc(O)cc31)CCc1cc(O)ccc1-2	27299958	HURUJYVHASOVKT-UHFFFAOYSA-N	293.366	4.228	0	1	CIAF	
CN(C/C=C/c1ccccc1)CC1=CCOc2ccccc21	28247818	YAHOBIQNQUONNK-JXMROGBWSA-N	291.394	4.108	0	1	CIAF	
CCN(CC)CCCNc1cccc(-c2ccccc2)c1	28474835	RGYBSMKICRVBIP-UHFFFAOYSA-N	282.431	4.497	0	1	CIAF	
Cc1ccc(Oc2c(C)cccc2Cl)c(CC(=O)O)c1	28768543	BTAYDEGCDUWQRP-UHFFFAOYSA-N	290.746	4.376	0	1	CIAF	
c1ccc2c(c1)CCCN1CCc3c([nH]c4ccccc34)[C@@H]21	35065236	QNQMTNBUOYZBJY-HXUWFJFHSA-N	288.394	4.062	0	1	CIAF	
CC(C)[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1	45288688	AXYDMXDVISXHMN-QGZVFWFLSA-N	256.345	4.080	0	1	CIAF	
c1ccc2c(c1)[C@H]1CC3C[C@@H]2CC(N2CCCCC2)(C1)O3	45338876	NVIWIVUMBOPMRK-JOUKPKRSSA-N	283.415	4.022	0	1	CIAF	
CC(=O)OCC1=CC[C@]2(C)C[C@H]1[C@]1(C)CCC[C@]21C	231222575	RNPCIAPLYQGCAJ-WCXIOVBPSA-N	262.393	4.102	0	1	CIAF	
Cc1c(F)ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12	586886823	QLPIZMHERYANFE-IFXJQAMLSA-N	292.357	4.382	0	1	CIAF	
C[C@H](SCc1ccccc1)c1nc2ccc(O)cc2[nH]1	586963133	KSVINUVKDAQCMS-NSHDSACASA-N	284.384	4.263	0	1	CIAF	
COc1cc2nc(/C=C/c3ccc(C)c(F)c3)[nH]c2cc1C	587146233	FMLRDQMKNOAVJA-VOTSOKGWSA-N	296.345	4.498	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(F)cc3[nH]2)c1	587160553	DFGOAHGSSWKZAZ-QWHCGFSZSA-N	270.282	4.112	0	1	CIAF	
COc1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587214497	RFKYGLZYPOLYCA-UHFFFAOYSA-N	261.324	4.009	0	1	CIAF	
Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)c1cccnc1	587626371	FZZNZTGVEJLCDY-UHFFFAOYSA-N	284.746	4.064	0	1	CIAF	
Cc1[nH]c2cc(Cl)c(F)cc2c1-c1cccnc1	587632275	IQPCUWCBJQZXAX-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccnn3C)c(OC)c2c1	587640564	BAARCLPLPCQFMN-LLVKDONJSA-N	283.375	4.091	0	1	CIAF	
Cc1ccc(C(C)C)n1-c1ccnc(Br)c1	587941931	ZFDHUZSKKHQAGP-UHFFFAOYSA-N	279.181	4.067	0	1	CIAF	
COc1cccc2nc(C(C)(C)c3ccccc3C)[nH]c12	587955863	VJCADIJLGFDAHH-UHFFFAOYSA-N	280.371	4.206	0	1	CIAF	
Cc1ccc2nc(-c3ccncc3)c(NC3CCCC3)n2c1	417849	AHJWIIYRDPNTIG-UHFFFAOYSA-N	292.386	4.059	0	3	CIAF	
Cc1ccc(-c2c[nH]c([C@@H](O)c3cccc(C)c3C)n2)cc1	61895323	RKWHPOQJFULAQG-SFHVURJKSA-N	292.382	4.084	0	3	CIAF	
CCn1c2c(c3ccccc31)CCC[C@@]2(C)CCN(C)C	2032842	OKILDWLCZXMHTG-IBGZPJMESA-N	284.447	4.207	0	1	CIAF	
Cc1ccccc1NC(=N)N[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C	26499110	XNPIPCPSLVREEH-DHSIGJKJSA-N	285.435	4.146	0	1	CIAF	
CN(C)CCS[C@@H]1Cc2ccccc2Oc2ccccc21	27554627	KQAQPYPWZWQZDA-GOSISDBHSA-N	299.439	4.371	0	1	CIAF	
Fc1cccc([C@@H]2SC3(CCNCC3)c3ccccc32)c1	27870747	PGKSSJIKKOBPFE-KRWDZBQOSA-N	299.414	4.241	0	1	CIAF	
CN[C@H]1C[C@@H](c2ccc(Cl)cc2)c2ccccc21	29480026	ZEXDXAZYHUYJAL-HOTGVXAUSA-N	257.764	4.136	0	1	CIAF	
C[C@H]1c2c([nH]c3ccc(Cl)cc23)C[C@@H]2CCN(C)C[C@@H]21	73158142	HSELXWOXZVCNKH-UHIISALHSA-N	288.822	4.049	0	1	CIAF	
Cc1ccc([C@H]2C[C@@H]3CC[C@@H]([C@H]2c2cc(C)no2)N3C)cc1	138855299	JWOFBAPJYPWTNI-ZMMAXQRCSA-N	296.414	4.025	0	1	CIAF	
Fc1ccc2c(c1)O[C@@H](c1ccccc1)C[C@@H]2n1ccnc1	473136610	SSPWEARGNFZGMC-DLBZAZTESA-N	294.329	4.135	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2cccc(C(F)(F)F)c2[nH]1	586893423	XOAJYFMVGWNZCC-ZANVPECISA-N	268.282	4.485	0	1	CIAF	
Cc1nc(C)c(C(=O)c2coc3ccc(Cl)cc23)s1	587278502	HWEUKFIESQPZBF-UHFFFAOYSA-N	291.759	4.391	0	1	CIAF	
CC/C=C\CC[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587486076	WWOBXXUGKLFEQF-SZZPACECSA-N	288.387	4.425	0	1	CIAF	
CC1(C)[C@@H]2CC[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)[C@H]21	587530854	VTUGJBDFGDJLRN-XFQXTVEOSA-N	296.410	4.335	0	1	CIAF	
COc1c(-c2ccccn2)[nH]c2ccc(F)c(Cl)c12	587631698	IPYZWJWNJUFXRO-UHFFFAOYSA-N	276.698	4.031	0	1	CIAF	
Fc1cc(Br)cc2nc(C=C3CCC3)[nH]c12	587964515	ALPWOYSYBFXLEJ-UHFFFAOYSA-N	281.128	4.032	0	1	CIAF	
CC(C)CC[C@]1(c2ccccc2)NCCc2ccc(O)cc21	963341987	PNFUSFFOKRVWNC-HXUWFJFHSA-N	295.426	4.218	0	1	CIAF	
c1ccc(-c2ccc([C@@H]3CN4CCCC[C@@H]4CO3)cc2)cc1	1857539210	WZPFKGYXBAIAAQ-UXHICEINSA-N	293.410	4.279	0	1	CIAF	
CSc1ccc(N(C)c2ncnc3occ(C)c23)cc1	1857650332	XGNXYCZBBNAIIL-UHFFFAOYSA-N	285.372	4.021	0	1	CIAF	
Cc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1	13437887	XLCRTBWSBCRRAX-UHFFFAOYSA-N	299.424	4.131	0	1	CIAF	
Clc1ncc([C@H]2C[C@H]3CC[C@@H]2N3)cc1-c1ccccc1	29552826	CCCKJPGFLXNAOM-FMKPAKJESA-N	284.790	4.010	0	1	CIAF	
c1ccc(C(c2ccccc2)[C@@H]2CN3CCC2CC3)cc1	59977632	SOAQDTZHQMIXOQ-LJQANCHMSA-N	277.411	4.160	0	1	CIAF	
O=c1cc(-c2c(F)cccc2Cl)oc2cc(F)ccc12	96142768	VHBCZBXNHLICOG-UHFFFAOYSA-N	292.668	4.392	0	1	CIAF	
CCC1=C[C@@H]2Cc3nc4oc(C5CC5)nc4c(N)c3[C@@H](C1)C2	100092933	NZACCWNTPPQGKU-JQWIXIFHSA-N	295.386	4.069	0	1	CIAF	
CCCC1=NO[C@H](CCCCCCCCC(=O)OC)C1	103250951	WXQRZGXETQYFPO-OAHLLOKOSA-N	283.412	4.225	0	1	CIAF	
C[C@H](CO)[C@@H]1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@@H]13	141686086	NEAZCCULCHXYSI-VAVSNJLASA-N	264.453	4.494	0	1	CIAF	in-vitro
CC(C)=CCC/C(C)=C\CC[C@]1(C)OC(=O)[C@@H]2C[C@@H]21	195457216	OFZWRXHQZSEPAU-UHBALQPGSA-N	262.393	4.411	0	1	CIAF	
Cc1cc(F)c2nc(-c3ccc(Br)o3)[nH]c2c1	587008833	YUVJTUSOUKQMBI-UHFFFAOYSA-N	295.111	4.033	0	1	CIAF	
Fc1ccc2c(c1)Cc1c-2nc2cccc3c2c1CC3	587214005	UVUMZHQXQBBEAJ-UHFFFAOYSA-N	261.299	4.044	0	1	CIAF	
CS[C@H]1CCCc2c1nc1cccc3c1c2CC3	587216896	PULMKMYJHURKJS-AWEZNQCLSA-N	255.386	4.074	0	1	CIAF	
CC[C@@H]1CCC[C@H]([C@H]2CC(=O)c3cc(C)cc(N)c3O2)C1	587404721	HCESZYRPXBMYNH-IIYDPXPESA-N	287.403	4.127	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1C(C)C)O2	587406171	QKWYTILGUSTVGF-GOSISDBHSA-N	295.382	4.407	0	1	CIAF	
CCC(CC)(CC)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587445539	KVZGSLWGXNKANP-DYVFJYSZSA-N	288.387	4.028	0	1	CIAF	
Cc1nn(C)c(C)c1-c1[nH]c2cc(Cl)c(F)cc2c1C	587632379	VTYFXSNBDXPMCC-UHFFFAOYSA-N	291.757	4.286	0	1	CIAF	
Cc1cc([C@H]2NCCc3cc(C)c(F)cc32)c2cc[nH]c2c1	962372845	HZYWJEQUFKHJDF-IBGZPJMESA-N	294.373	4.159	0	1	CIAF	
COc1ccc([C@@H](C)c2cn(C)c3ccccc23)cc1	203463358	HFEXPJVKXUVZFZ-CYBMUJFWSA-N	265.356	4.339	0	3	CIAF	
CCc1ccc(Nc2nc(C)cc(-c3ccncc3)n2)cc1	26661877	LTHMUBKJNOGZND-UHFFFAOYSA-N	290.370	4.153	0	1	CIAF	
CCCCc1ccc2c(c1)[C@]1(C)N[C@H](C2)c2ccccc21	27893111	OFVPAIJJJWAAHK-WOJBJXKFSA-N	277.411	4.493	0	1	CIAF	
CCCC[P@@](=O)(OCC)OCCc1ccccc1	33945288	PQWBNCIKGJGHRR-GOSISDBHSA-N	270.309	4.275	0	1	CIAF	in-vitro
CCCCCC[C@@H]1CN(c2ccccc2F)C(=O)O1	49069373	OCFATFJGYYVOKA-GFCCVEGCSA-N	265.328	4.121	0	1	CIAF	
C[C@@]12C=Cc3occc3[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@H](O)C3	100783148	CFQVCHDGVRHXNM-PWWLJYAESA-N	284.399	4.357	0	1	CIAF	
Clc1cccc(-c2cncc([C@@H]3C[C@H]4CC[C@H]3N4)c2)c1	253806636	NQAZAJCJFXHLDK-IXDOHACOSA-N	284.790	4.010	0	1	CIAF	in-vitro
Cc1ccc2nc(CNc3ccccc3Cl)[nH]c2c1C	587062402	RSKQMXVGVPTAKF-UHFFFAOYSA-N	285.778	4.445	0	1	CIAF	
C/C=C/c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587207817	WXFSXMSTTQXBFJ-QHHAFSJGSA-N	271.319	4.479	0	1	CIAF	
CCc1ccc2nc(-c3cc4cc(N)ccc4o3)[nH]c2c1	587252942	UTGAFXUUCNUHGT-UHFFFAOYSA-N	277.327	4.121	0	1	CIAF	
CSc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587410149	LQORWPTWHKNAMT-MRXNPFEDSA-N	299.395	4.006	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cccnc2[nH]1	587952718	WAQOUXHQMDWTTR-DYEKYZERSA-N	273.380	4.004	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2C12CCC1(CC2)COC1	963222547	BMVXGUAPQGACFS-INIZCTEOSA-N	299.458	4.129	0	1	CIAF	
CNC(=O)c1ccc(Nc2csc3ccccc23)cc1	1174510293	MBUSKDMOXCKOOO-UHFFFAOYSA-N	282.368	4.005	0	1	CIAF	
Clc1cccc(-c2cnn[nH]2)c1/C=C/c1ccccc1	1857601692	HJQOOLZDAIFANM-MDZDMXLPSA-N	281.746	4.296	0	1	CIAF	
Brc1ccccc1[C@H]1CC[C@@H]2CCCCN21	13650861	NYBDMYWOGLTJBP-SMDDNHRTSA-N	280.209	4.139	0	1	CIAF	
CCN(C)CCc1c(-c2ccccc2F)[nH]c2ccccc12	26580256	QRWSJJRUANBJHT-UHFFFAOYSA-N	296.389	4.468	0	1	CIAF	
C[C@]12c3ccccc3[C@H]([C@@H]3CCC[C@@H]31)N1CCCC[C@@H]12	169359308	PYEGEVOUDUTFPP-QTUASDBPSA-N	267.416	4.283	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(Br)c(F)cc2[nH]1	586890303	OEPSYYDXHDXBNX-UHLUBPPHSA-N	297.171	4.368	0	1	CIAF	
CCc1ccc2nc(C[C@H](C)c3cccc(OC)c3)[nH]c2c1	587930107	GYOAUORSKNHLGV-ZDUSSCGKSA-N	294.398	4.480	0	1	CIAF	
c1ccc([C@@H]2CCCCN2c2nc3ccccc3[nH]2)cc1	40827981	SWDBIAFYVWQAFY-KRWDZBQOSA-N	277.371	4.295	0	1	CIAF	
CCCCN(CCCC)C1CC(C)(C)N([O])C(C)(C)C1	102062751	LLOVLUUASLIWIC-UHFFFAOYSA-N	283.480	4.256	0	1	CIAF	
CC/C=C\C/C=C\CCc1cc(=O)c2ccccc2[nH]1	139962036	XTVRYXAEHPUATN-CWWKMNTPSA-N	267.372	4.373	0	1	CIAF	
Cc1ccc2c(c1)[C@@](O)(C(F)(F)F)c1cccc(C)c1-2	143261842	DOTULEYKPUTOIA-OAHLLOKOSA-N	278.273	4.082	0	1	CIAF	
CC1=CCC(C)(C)[C@H](C#N)CC(=O)[C@H](C)[C@H](C#N)CC1	253669733	UWVMNFVKELYQQB-ILXRZTDVSA-N	272.392	4.018	0	1	CIAF	
CCC(C)(C)c1ccc(-c2nc3cc(CO)ccc3[nH]2)cc1	586880146	DAKHRGKDCZBWLA-UHFFFAOYSA-N	294.398	4.410	0	1	CIAF	
O=C1c2ccccc2-c2cc(-c3cc[nH]c3)nc3cccc1c23	587105492	BFBVPPPTBPQTNJ-UHFFFAOYSA-N	296.329	4.441	0	1	CIAF	
CC1=C(C)C[C@](C)([C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	587405435	LELORAAJMSFPLZ-IEBWSBKVSA-N	299.414	4.438	0	1	CIAF	
CC(C)[C@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587521763	GDWAATCHTXKLRP-IBGZPJMESA-N	284.399	4.335	0	1	CIAF	
OCCCc1cc2cc(Cl)ccc2nc1-c1ccco1	653799895	DLAMLJADWCYVLL-UHFFFAOYSA-N	287.746	4.073	0	1	CIAF	
COC(=O)C[C@H](O)CCCCCCCCCC(C)C	38956236	UUCTUEGNAWTGSS-OAHLLOKOSA-N	272.429	4.077	0	1	CIAF	
Cc1ccc(-c2ccc([C@H](O)CCCCCO)cc2)cc1	58581087	IOGIPPORRIQUAN-LJQANCHMSA-N	284.399	4.248	0	1	CIAF	
CCCCN1CCC2(CC1)O[C@H](CCF)c1ccccc12	66258318	PYPARTUORPDWGN-QGZVFWFLSA-N	291.410	4.209	0	1	CIAF	
O=C1CSc2cccc(Cl)c2N1C1CCCCC1	103214802	IXDHPHPJYGHDLI-UHFFFAOYSA-N	281.808	4.111	0	1	CIAF	
CC(C)=CCN1CC[C@]2(C)c3cc(F)ccc3C[C@@H]1[C@@H]2C	169359139	SHBWFWVQWMKEMZ-KYNGSXCRSA-N	287.422	4.316	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2c(F)c(F)c(F)c(F)c2[nH]1	586892203	VFVVDRDFPQAECA-VPROBKIXSA-N	272.245	4.023	0	1	CIAF	
Cc1cccc(CCc2cc3c4c(cccc4n2)CC3)c1	587214618	VJRSYQKSZSVVQB-UHFFFAOYSA-N	273.379	4.427	0	1	CIAF	
Nc1cc(-c2nc3c(Cl)ccnc3[nH]2)c2ccccc2c1	587251789	MVMLWLGVUPZYSI-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
CC(C)OCCC(=O)c1coc2ccc(Cl)cc12	587275787	GBIISJGEZUJGBV-UHFFFAOYSA-N	266.724	4.084	0	1	CIAF	
O=C(Nc1cc(O)cc(Cc2ccccc2)c1)C1CCCC1	1857772225	XIWOLFRNNXTOFA-UHFFFAOYSA-N	295.382	4.112	0	1	CIAF	
CCCCNC(=O)N(O)[C@H](C)c1cc2ccccc2s1	13762819	DIKUZHBWLHPFRD-LLVKDONJSA-N	292.404	4.163	0	1	CIAF	
CC1(C)C=Cc2c(c(C=O)cc3c2[nH]c2c(O)cccc23)O1	14611166	FKSZZYVPIDFKQY-UHFFFAOYSA-N	293.322	4.023	0	1	CIAF	
COc1ccccc1-c1nc2c3ccccc3ccc2n1C	27705977	JASHXSVYKXHYNJ-UHFFFAOYSA-N	288.350	4.402	0	1	CIAF	
C[C@@H](Cc1cccc([C@H](C)C(=O)O)c1)c1ccccc1	28711060	CYBCYXADPNRILW-KBPBESRZSA-N	268.356	4.221	0	1	CIAF	
c1ccc(-c2cc3c(nc2-c2ccccc2)CCNC3)cc1	34148422	DNWMKVFNLVAPAE-UHFFFAOYSA-N	286.378	4.061	0	1	CIAF	
c1ccc(O[C@@H](CCn2ccnc2)c2ccccc2)cc1	40845979	MLPKGIWIMKQFNQ-SFHVURJKSA-N	278.355	4.094	0	1	CIAF	
Cc1coc(C(=O)CCCCCCc2ccccc2)n1	40872624	UCOJBUIULZAIKB-UHFFFAOYSA-N	271.360	4.359	0	1	CIAF	in-vivo
O=c1cc(/C=C/c2ccccc2Cl)[nH]c2ccccc12	59042344	WAVFFYUJOGQARH-MDZDMXLPSA-N	281.742	4.352	0	1	CIAF	
COc1cccc(-c2nc3cc4ccccc4cc3[nH]2)c1O	59113645	KPFZFNTWBISMLT-UHFFFAOYSA-N	290.322	4.097	0	1	CIAF	
CC[C@H](C)OC(=O)[C@H](C)c1ccc(CC(C)C)cc1	78772443	KJVVABVZXDOCQP-UONOGXRCSA-N	262.393	4.330	0	1	CIAF	
COc1ccc(C2=NO[C@H](c3ccc(Cl)cc3)C2)cc1	84733485	LKRJFARLDIRERF-INIZCTEOSA-N	287.746	4.214	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc3ncccc3c2[nH]1	586886462	BYGZGWFMVDBXGR-BDJLRTHQSA-N	251.333	4.015	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cnc3ccccc3c2[nH]1	586890992	QNJWNVNJSGHZDD-BDJLRTHQSA-N	251.333	4.015	0	1	CIAF	
Cc1ccc(/C=C/c2nc3ccc(Cl)nc3[nH]2)cc1F	587146155	BFZJFAWJCFJNAO-QPJJXVBHSA-N	287.725	4.229	0	1	CIAF	
COc1ccc2c(c1)-c1nc3cccc4c3c(c1CC2)CC4	587214220	OOXFEQYPAGKNQD-UHFFFAOYSA-N	287.362	4.108	0	1	CIAF	
O=C1C[C@H](c2ccsc2)Oc2c1ccc1c2CCCC1	587535149	IOCSFMDTYICTGU-MRXNPFEDSA-N	284.380	4.333	0	1	CIAF	
CC(C)C[C@H](N)COc1ccc(-c2ccccc2)c(F)c1	1772639219	RFLBXLRZBPJZAO-HNNXBMFYSA-N	287.378	4.245	0	1	CIAF	
C=Cc1c(C)c(O)cc2c1CC[C@@H]1[C@@H](C)C(=O)CC[C@@]21C	2356509703	YEGBZHQZRCFJIQ-KPAZRMRSSA-N	284.399	4.163	0	1	CIAF	
Cc1ncc([C@@H]2CCCCN2C)c2c1[nH]c1ccccc12	2356658276	MRNHNZZRLSDJTQ-INIZCTEOSA-N	279.387	4.181	0	1	CIAF	
CC(C)C1=CC2=C3CCCC4=C3N(C=CN4C)[C]2C=C1	2356840929	LRRRSLNUUQSRJK-UHFFFAOYSA-N	265.380	4.095	0	1	CIAF	
CCc1c(CN2C[C@H](C)C[C@@H](C)C2)csc1C	6895159	PBEVUOIASVFWMT-VXGBXAGGSA-N	251.439	4.097	0	1	CIAF	
CC1(C)Cc2cc3c(cc2O1)OC[C@H]1c2ccccc2O[C@@H]31	14592612	IJFVPUHMYGBKPS-KSSFIOAISA-N	294.350	4.010	0	1	CIAF	
Oc1ccccc1/C=C/c1ccc(Br)cc1	33848195	UAHNYHOIADLIJY-VMPITWQZSA-N	275.145	4.325	0	1	CIAF	
O=C(O)/C=C/c1cc(O)c2oc(-c3ccc(F)cc3)cc2c1	96934942	JKSYCVCPFTXTFH-LZCJLJQNSA-N	298.269	4.042	0	1	CIAF	
CN1CCC(c2cccc(Cc3ccccc3)c2)CC1	169321482	WTTVQPZRWLTWTE-UHFFFAOYSA-N	265.400	4.087	0	1	CIAF	
CC(C)Nc1ccc(CCCc2cccc(O)c2)cc1	474609942	XRGOMOSNRZOPSK-UHFFFAOYSA-N	269.388	4.388	0	1	CIAF	
COc1c(F)cc(-c2nc3ccc(Cl)cc3[nH]2)cc1F	587135337	ZNYAJINYGWBPRO-UHFFFAOYSA-N	294.688	4.170	0	1	CIAF	
Fc1ccc([C@H]2Cc3nc4cccc5c4c(c3C2)CC5)cc1	587212955	OBGMULXYXIEXBH-CQSZACIVSA-N	289.353	4.355	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)CC)CC2=O	587478077	AZYKUXDTMPGODF-APPDUMDISA-N	276.376	4.115	0	1	CIAF	
CCc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)[nH]1	587525052	LSMQQVBBKLJPIM-SFHVURJKSA-N	295.382	4.162	0	1	CIAF	
Cc1c[nH]c([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587528464	ZNVHMKBKKMLBBV-KRWDZBQOSA-N	295.382	4.217	0	1	CIAF	
CCc1ccc(C(=O)CCc2nc3cccc(C)c3[nH]2)cc1	587957174	ROEBSUCOQCEEAT-UHFFFAOYSA-N	292.382	4.249	0	1	CIAF	
CC1(C)C[C@@H]2CC[C@]3(C)[C@@H]2[C@H](C[C@@]32C=Nc3ccccc32)N1	2356605389	FIDGCGMQVINZFW-DUSWZKOTSA-N	294.442	4.217	0	1	CIAF	
CC1=C[C@H](c2ccccc2)O[P@@]1(=O)c1ccccc1	1642297	ZRLGMUKNJTVGTF-VQIMIIECSA-N	270.268	4.265	0	1	CIAF	
O[C@@H](/C=C/C=C/c1ccccc1)CCc1ccccc1	13904529	OVURIZIJDDTXJS-MPDYCGONSA-N	264.368	4.250	0	1	CIAF	
C[C@H]1C=C[C@H](C)N1Cc1coc(-c2ccccc2Cl)n1	72185465	SNPHHIJMCLRVBQ-RYUDHWBXSA-N	288.778	4.144	0	1	CIAF	
Cc1ccc([C@H]2C[C@@H]3CC[C@@H]([C@@H]2c2cc(C)no2)N3C)cc1	100862622	JWOFBAPJYPWTNI-MJQMVNBJSA-N	296.414	4.025	0	1	CIAF	
CCCCC/C=C/C=C/C(=O)NCCc1ccccc1	196656509	JDDRCLDJHAZTTI-WXGDJGGUSA-N	271.404	4.038	0	1	CIAF	
Cc1nccc2c1[nH]c1cc(OCCC(C)C)ccc12	299861172	KROVJOROTYCIHS-UHFFFAOYSA-N	268.360	4.449	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1	586892706	VOHWDXQWXDFVEY-INWYIAFRSA-N	270.163	4.168	0	1	CIAF	
COc1cccc2nc(CCc3cc4ccccc4o3)[nH]c12	586909629	ZGGPRPHWONSQJO-UHFFFAOYSA-N	292.338	4.103	0	1	CIAF	
Oc1cc2cc(-c3cc4c5c(cccc5n3)CC4)ccc2[nH]1	587210981	ANWWIIPZOKUMFM-UHFFFAOYSA-N	286.334	4.187	0	1	CIAF	
O=C(c1cccc(C(F)(F)F)n1)c1coc2ccccc12	587281149	YGHFGKGXSQKUCM-UHFFFAOYSA-N	291.228	4.078	0	1	CIAF	
Cc1ccc(C)c2[nH]c(COC/C=C\c3ccccc3)nc12	587781321	SWMGQWTYZWGOTC-TWGQIWQCSA-N	292.382	4.410	0	1	CIAF	
Cc1cc(C)c2c(c1)OC(=O)C[C@@H]2c1ccccc1C	13814201	GVEQNAXOCLZYPZ-OAHLLOKOSA-N	266.340	4.053	0	3	CIAF	
c1ccc2c(c1)[C@@H]1CCCC[C@@H]1N2c1ncnc2[nH]ccc12	40874454	QKYQEWXQVQGDJR-BBRMVZONSA-N	290.370	4.136	0	1	CIAF	
Oc1ccc(-c2cocc2-c2ccc(O)cc2F)c(F)c1	95592681	GWZLCGQZXZLJLO-UHFFFAOYSA-N	288.249	4.303	0	1	CIAF	
CCn1c2c(c3cc(OC)ccc31)CCc1ccccc1-2	103229032	FPGIORNWQDQRGT-UHFFFAOYSA-N	277.367	4.435	0	1	CIAF	
CN(C)[C@H]1CCc2c(cccc2-c2cccc(Cl)c2)C1	141326324	ZUXLGQDUZXDSQF-INIZCTEOSA-N	285.818	4.426	0	1	CIAF	
Oc1ccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2c1	587074527	WRTQDKHGDIUGCI-UHFFFAOYSA-N	298.773	4.392	0	1	CIAF	
Fc1ccc2nc(Cc3ccccc3C(F)(F)F)[nH]c2c1	587107166	PKWHUCZRWRSKOO-UHFFFAOYSA-N	294.251	4.312	0	1	CIAF	
CC[C@@H](Oc1ccccc1F)c1nc2ccccc2[nH]1	587156817	ZLXHALMJHYNDBU-CQSZACIVSA-N	270.307	4.232	0	1	CIAF	
CC(C)[C@H]1CCc2nc3cccc4c3c(c2CC1)CC4	587214991	HODVNNSQWRORHN-CYBMUJFWSA-N	265.400	4.484	0	1	CIAF	
CC[C@]1(C)O[C@H]1CC/C(C)=C/CC/C(C)=C/C(=O)O	1530060	CZRJNVJQSPMQTQ-KBGGHHLCSA-N	266.381	4.092	0	1	CIAF	
CC(C)CCC[C@@H](C)CCC[C@@H](C)N1CCC(O)CC1	36351360	QKMDKOSXSYBOJC-IAGOWNOFSA-N	283.500	4.464	0	1	CIAF	
CCCC(=O)Oc1cc2cc(C)nc3cc(C)oc(c1)c23	45347538	FVKIHKUPBGHEAP-UHFFFAOYSA-N	283.327	4.303	0	1	CIAF	
Fc1ccc(-c2cc(NCC3CCCCC3)ncn2)cc1	82161099	HBLGUUZVFXWORJ-UHFFFAOYSA-N	285.366	4.275	0	1	CIAF	
OCc1cc2c(o1)c1ccccc1n2Cc1ccc(F)cc1	96917221	PZNDPCHCOQKCIN-UHFFFAOYSA-N	295.313	4.067	0	1	CIAF	
CCCCCc1ccc2cc(CC(=O)O)ccc2c1	143373341	YFCSXGVOJJHBRA-UHFFFAOYSA-N	256.345	4.200	0	1	CIAF	
COc1ccc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc2c1	587034820	ZJOZPQACNHQFFY-SNVBAGLBSA-N	298.411	4.425	0	1	CIAF	
CC[C@H]1Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587206211	BMPXUTGIPKBQIK-NSHDSACASA-N	285.346	4.496	0	1	CIAF	
Nc1c(-c2nc3cc(Cl)cnc3[nH]2)ccc2ccccc12	587254724	WMWAJMSTCVLGGR-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
C[C@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587522214	FLCFEXPRKSSXJR-KPZWWZAWSA-N	270.372	4.089	0	1	CIAF	
Cc1c(-c2c(F)cccc2F)[nH]c2c(C(=O)O)cccc12	587637934	RFXFWDMWQKKEHQ-UHFFFAOYSA-N	287.265	4.120	0	1	CIAF	
CCC[C@H](c1nc2ccc(C(=O)OCC)cc2[nH]1)C(C)C	587956567	SWKSRMNWVUTVSH-ZDUSSCGKSA-N	288.391	4.279	0	1	CIAF	
CCCC/C=C/c1nc2cc(C(F)(F)F)cnc2[nH]1	587965933	QIKYSNVEHGJSME-AATRIKPKSA-N	269.270	4.180	0	1	CIAF	
O[C@H](Cn1c2ccccc2c2ccncc21)C1CCCCC1	653767909	MMCCSFCZNUXGJD-LJQANCHMSA-N	294.398	4.131	0	1	CIAF	
Fc1ccc(-c2ccc(CN3CCCC3)o2)cc1Cl	1772631925	IYQHKSMZJUFGQE-UHFFFAOYSA-N	279.742	4.335	0	1	CIAF	
COc1ccccc1O[P@@](C)(=O)Nc1ccc(C)cc1	326119	MWVRTGQUNKKSTE-HXUWFJFHSA-N	291.287	4.317	0	1	CIAF	
CCc1c(-c2ccccc2)c(=O)[nH]c2cc(Cl)ccc12	27864172	JMNUTZOSJRWPSH-UHFFFAOYSA-N	283.758	4.411	0	1	CIAF	
c1ccc2c(c1)[C@H]1CCCC[C@@H]1N2c1ncnc2[nH]ccc12	40874456	QKYQEWXQVQGDJR-CJNGLKHVSA-N	290.370	4.136	0	1	CIAF	
CCc1ccc2nc(N3CCCCC3)cc(C)c2c1	70463112	INSILOOUNSRORQ-UHFFFAOYSA-N	254.377	4.096	0	1	CIAF	
Oc1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)cc1	72175481	KVOQUINLRHIYQX-UHFFFAOYSA-N	289.338	4.034	0	1	CIAF	
Nc1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1	95573649	GLAKIOPBITWYNQ-UHFFFAOYSA-N	285.350	4.479	0	1	CIAF	
Fc1ccccc1[C@@H]1C[C@@H]2Cc3cc(Cl)ccc3N1O2	96900626	APDVWVAAGVJRBN-LRDDRELGSA-N	289.737	4.287	0	1	CIAF	
CCC(CC)Cn1ccc2nc(-c3ccccc3)nc-2c1	100065539	SOBOSLDPXCDKFG-UHFFFAOYSA-N	279.387	4.486	0	1	CIAF	
Fc1cc(/N=C/c2ccc3[nH]ncc3c2)ccc1Cl	147403889	HTITXSLPSJHZIN-REZTVBANSA-N	273.698	4.106	0	1	CIAF	
Cc1nc2c(C)ccc3c2c(c1C)-c1ccccc1C3=O	587099408	HNNXTTUDNCJOTP-UHFFFAOYSA-N	273.335	4.371	0	1	CIAF	
Fc1ccc(/C=C/c2nc3c(Cl)ccnc3[nH]2)c(F)c1	587150251	QXKNHTQSTQDWAN-DUXPYHPUSA-N	291.688	4.060	0	1	CIAF	
Cc1[nH]c2ccc(F)c(Cl)c2c1CC(F)(F)F	587630131	UPRNTLQDLARDHE-UHFFFAOYSA-N	265.637	4.374	0	1	CIAF	
CC(C)c1[nH]c2cccc(F)c2c1-c1cccnc1	587636728	GDRGHUOZPDTFNY-UHFFFAOYSA-N	254.308	4.492	0	1	CIAF	
COc1cccc(C)c1-c1nc2cc(C)cc(C)c2[nH]1	587787757	YCHQTTWJEWTQOR-UHFFFAOYSA-N	266.344	4.164	0	1	CIAF	
Fc1cnc2[nH]c(/C=C\c3cccc4ccccc34)nc2c1	587967655	ICSYUZCFPYLPQW-HJWRWDBZSA-N	289.313	4.421	0	1	CIAF	
COc1ccc(N(C)c2cc(C)nc3ccccc23)cc1	1857631717	JZIUKPVYRZKTGA-UHFFFAOYSA-N	278.355	4.320	0	1	CIAF	
Fc1ccccc1CN1[CH]C=CC(Cc2ccccc2)=C1	2356807242	PAMXBEYUUWZWFF-UHFFFAOYSA-N	278.350	4.486	0	1	CIAF	
c1ccc(-c2nnc(-c3nsc4ccccc34)o2)cc1	1633445	LQCNYQSVWRBJNB-UHFFFAOYSA-N	279.324	4.013	0	1	CIAF	
O=C(CCCCn1cnc2ccccc21)c1ccccc1	5740987	QENWXURECNHFPI-UHFFFAOYSA-N	278.355	4.090	0	1	CIAF	
CCC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1O	29126782	AGKDBDBHYAJJRE-UHFFFAOYSA-N	277.408	4.336	0	1	CIAF	
CCO[C@H](c1ccccc1)c1ccc(C(C)C)cc(=O)c1O	29548782	GOAHDMCDDFNUPL-LJQANCHMSA-N	298.382	4.002	0	1	CIAF	
COc1ccc2c(c1)/C(=C\CCN(C)C)c1ccccc1O2	38684162	CVEKPEDQESUNSP-NVNXTCNLSA-N	295.382	4.184	0	1	CIAF	in-man
CO[C@@H]1[N+]([O-])=C(/C=C/c2cccc3ccccc23)CC1(C)C	95583039	ACOQGEYSPYUWRR-DXRVJIQQSA-N	295.382	4.207	0	1	CIAF	
CC(C)=CN1[C@@H](C)Cn2c(=S)[nH]c3cccc(c32)[C@@H]1C	101700392	MWEQHXSWZIUDPO-RYUDHWBXSA-N	287.432	4.388	0	1	CIAF	
Cc1ccc2nc(-c3sc(C4CC4)nc3C)[nH]c2c1C	587013066	WRVDERDOJIRRAJ-UHFFFAOYSA-N	283.400	4.489	0	1	CIAF	
Cc1cccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c12	587091197	CEXVFKZUFYOIJT-UHFFFAOYSA-N	295.264	4.021	0	1	CIAF	
Cc1ccc2c(ccc3nc([C@H]4C[C@@H]4C(F)(F)F)[nH]c32)n1	587093506	OBXXPWDAPYESSQ-UWVGGRQHSA-N	291.276	4.085	0	1	CIAF	
CC(C)=CC[C@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1	587406179	QNZWGUMWKIXJMC-GOSISDBHSA-N	285.387	4.048	0	1	CIAF	
CC(=O)c1c(-c2cccnc2)[nH]c2cc(Cl)c(F)cc12	587632641	NTFWCWIYVCCWSL-UHFFFAOYSA-N	288.709	4.225	0	1	CIAF	
CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@H]4C[C@@]3(CC[C@@H]12)CC4=O	2356609605	HKCBAZAJDJFSES-DYOXLCOFSA-N	288.431	4.167	0	1	CIAF	
Cc1ccc([C@H](C)COC(=O)C=Cc2ccccc2)c(O)c1	2356674417	HKJXKYNIUODVLN-OAHLLOKOSA-N	296.366	4.061	0	1	CIAF	
COc1cccc(-c2n[nH]c(-c3cc(Cl)ccc3C)n2)c1	6071271	NLHQVGDLVPMMNP-UHFFFAOYSA-N	299.761	4.109	0	1	CIAF	
c1csc(CN2CC[C@H]3c4ccccc4CC[C@H]3C2)c1	26171571	HXDWPKKCRGFGIR-MAUKXSAKSA-N	283.440	4.300	0	1	CIAF	
Oc1ccc(-c2cocc2-c2ccc(O)cc2)cc1	35823110	LIZFFBQEILHNIX-UHFFFAOYSA-N	252.269	4.025	0	1	CIAF	
COc1ccc(Cc2ccccc2C2=CCN(C)CC2)cc1	39244729	AEPMQDKBADTKLO-UHFFFAOYSA-N	293.410	4.005	0	1	CIAF	
Cc1ccccc1-n1cc(CCN(C)C)c2ccccc21	103265552	YQPVJTDHSBQYCF-UHFFFAOYSA-N	278.399	4.043	0	1	CIAF	
COc1cccc(Nc2nccc(-c3ccc(F)cc3)n2)c1	103300949	ZQVZCIWODXFODZ-UHFFFAOYSA-N	295.317	4.035	0	1	CIAF	
CN1Cc2ccccc2[C@@H](c2csc3ccccc23)C1	139072997	LJLKXARFBFJHOY-INIZCTEOSA-N	279.408	4.479	0	1	CIAF	
CC1(C)C[C@H](c2ccccc2)c2ccc(O)cc2O1	141843387	STFVJAGVPMVNJE-OAHLLOKOSA-N	254.329	4.085	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2ccc(C(C)(C)C)nc2[nH]1	586886946	DULDBRAJTWTFSA-MGPLVRAMSA-N	257.381	4.159	0	1	CIAF	
CC1(C)CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587527423	VHRLZIFKOQBRFU-LJQANCHMSA-N	284.399	4.480	0	1	CIAF	
Cc1[nH]c2cc(Cl)c(F)cc2c1CN(C)C(C)C	587630156	FZCPITRWYIGBJQ-UHFFFAOYSA-N	268.763	4.109	0	1	CIAF	
COc1c2c(cc3c(C)coc13)[C@H](C)C[C@@H](C)C2=O	2356383644	SQUOHRYRKFQYDH-RKDXNWHRSA-N	258.317	4.076	0	1	CIAF	
C[C@@H]1C(=O)[C@H](C)[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1	17141164	UGXYFKZVHUXJED-WTLGNFPFSA-N	293.410	4.256	0	1	CIAF	
Cc1cc(C)cc(Nc2nc(C)cc(-c3ccco3)n2)c1	26650477	JFLDKSGQEKUYBX-UHFFFAOYSA-N	279.343	4.405	0	1	CIAF	
COC(=O)C1=C(c2ccc3ccccc3c2)[C@@H]2CC[C@H]1C2	28825728	XDXOHQKHKUUZHQ-CVEARBPZSA-N	278.351	4.196	0	1	CIAF	
CN[C@@H]1C[C@@H](c2ccc(Cl)cc2)c2ccccc21	29480023	ZEXDXAZYHUYJAL-JKSUJKDBSA-N	257.764	4.136	0	1	CIAF	
Cc1ccc(-c2nc3c(NC(=O)C(C)C)cccc3o2)cc1	71316076	DVJUZWOZDUMDAY-UHFFFAOYSA-N	294.354	4.398	0	1	CIAF	
CCc1ccc(C(=O)C[C@H](CC(=O)O)c2ccccc2)cc1	95571647	CIXLSMFFTQPEKR-QGZVFWFLSA-N	296.366	4.080	0	1	CIAF	
Clc1cccc(Cl)c1-c1cnc(-c2ccncc2)[nH]1	96282856	FNFRIDLZKVKVCS-UHFFFAOYSA-N	290.153	4.446	0	1	CIAF	
CCN1CC[C@@]2(c3ccccc3)C[C@H]1Cc1ccccc12	299846615	HHIVSEPFNOZFOX-QUCCMNQESA-N	277.411	4.013	0	1	CIAF	
Cc1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1	586890505	QFSULRDDMXEESN-DNVCBOLYSA-N	274.367	4.243	0	1	CIAF	
C[C@H](SCc1ccccc1)c1nc2ccc(CO)cc2[nH]1	586964257	WGLIFGISVVBXLX-LBPRGKRZSA-N	298.411	4.050	0	1	CIAF	
Cc1ccc2c3c(cc(CF)nc13)-c1ccccc1C2=O	586994639	AAPAJYKFIIINTH-UHFFFAOYSA-N	277.298	4.224	0	1	CIAF	
C[C@H](c1nc2cnccc2[nH]1)c1ccccc1C(F)(F)F	587099168	YGASEKDLSOXAGH-VIFPVBQESA-N	291.276	4.129	0	1	CIAF	
CCc1cnc2c(C)ccc3c2c1-c1ccccc1C3=O	587100439	KBTGEEYWQWYRPH-UHFFFAOYSA-N	273.335	4.317	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@]1(CCCC[C@@H]1C)CC2=O	587487470	ZXTPDFYGJSJYHL-KPZWWZAWSA-N	288.387	4.259	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](CC)(CCC)CC2=O	587489969	QEUCDRMPUNZFCW-KRWDZBQOSA-N	276.376	4.259	0	1	CIAF	
CC[C@H]1CCCCN1C(=O)c1c(C)[nH]c2cccc(F)c12	587637003	SKVCBZPOHSUCDV-LBPRGKRZSA-N	288.366	4.020	0	1	CIAF	
CCc1ccc(C(=O)CCc2nc3ccc(C)cc3[nH]2)cc1	587957034	PRVPZVVZFFGNFC-UHFFFAOYSA-N	292.382	4.249	0	1	CIAF	
O=C1C=CC[C@@H](c2cc3c(c4ccccc24)CCCC3)O1	1772615541	JQGMMGKDXPSWHB-SFHVURJKSA-N	278.351	4.263	0	1	CIAF	
CC[C@@]1(C)C[C@@H]([C@@H](CCN)c2ccc(C)cc2)CCO1	171672	FKIKVSPOZMICEV-BZSNNMDCSA-N	275.436	4.023	0	1	CIAF	
O=C1c2ccccc2C[C@@]12Cc1ccc3ccccc3c1C2=O	1654804	FVXKPFUNFTXVFP-OAQYLSRUSA-N	298.341	4.004	0	1	CIAF	
C(=C/c1nccs1)\c1cccc(/C=C/c2nccs2)n1	5596709	OAYAWQJSOHKFOG-YDFGWWAZSA-N	297.408	4.335	0	1	CIAF	
CCc1ccc(O)c(C(=O)c2ccc(Cl)cc2Cl)c1	28761518	ABYUAQZLHDPGGX-UHFFFAOYSA-N	295.165	4.492	0	1	CIAF	
Oc1cccc2c1CC[C@H](Nc1ccc(Cl)cc1)C2	28865571	ZIMVREMQGTZSDW-AWEZNQCLSA-N	273.763	4.015	0	1	CIAF	
CC(C)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(C)CC3	36294364	ZLJPTHIRPRJHFG-DFQSSKMNSA-N	299.458	4.162	0	1	CIAF	
CC/C=C\CCC(=O)[C@@H]1/C=C\C/C=C\CCCCC(=O)O1	138207125	IUFQMYKCXZPNCD-XYXJZQRESA-N	290.403	4.290	0	1	CIAF	
O=C1CCC[C@@H](c2nc3ccc4c(c3[nH]2)CCCC4)CC1	586883633	CTKUDKWVDLQOSL-CYBMUJFWSA-N	282.387	4.059	0	1	CIAF	
Cc1cc(Cl)cc2nc(-c3occ4c3CCC4)[nH]c12	586905263	IOFVVXHWLXFSKP-UHFFFAOYSA-N	272.735	4.273	0	1	CIAF	
Cc1cnc(Cl)c2[nH]c(/C=C/c3ccsc3)nc12	587025877	OVRKJCOCVYTBOG-NSCUHMNNSA-N	275.764	4.152	0	1	CIAF	
COc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1C	587214538	RVUJZZYTKNQOJL-UHFFFAOYSA-N	275.351	4.317	0	1	CIAF	
C[C@@]1(C(=O)c2coc3ccccc23)CC1(Cl)Cl	587281135	XPZWELARJYNHBX-LBPRGKRZSA-N	269.127	4.199	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCCC(C)C)O2	587403842	RYITYUXDZXERIH-QGZVFWFLSA-N	275.392	4.127	0	1	CIAF	
CCOC(=O)c1c(C(F)F)[nH]c2cc(Cl)c(F)cc12	587629397	NYMGFCRIBDSGGY-UHFFFAOYSA-N	291.656	4.075	0	1	CIAF	
Nc1c(-c2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12	587630852	RGAVXPHXYMWBDG-UHFFFAOYSA-N	278.689	4.349	0	1	CIAF	
CCCCN1CC[C@@H]2c3ccccc3CCC[C@H]2C1	2014342	DZLIMMKPSQDNFZ-WMZOPIPTSA-N	257.421	4.229	0	1	CIAF	
Cc1ccc(C)c(-c2cc(-c3ccc(O)cc3)nn2C)c1	3939589	IWYRPUOYJMGGCY-UHFFFAOYSA-N	278.355	4.077	0	1	CIAF	
Cc1ccccc1-c1cncnc1NCc1cccs1	4266076	ULZJYAKLCFRUQN-UHFFFAOYSA-N	281.384	4.126	0	1	CIAF	
c1ccc(CCCCCNCCc2ccccc2)cc1	13736051	VEGXCFVNNCQPNX-UHFFFAOYSA-N	267.416	4.232	0	1	CIAF	
O=C(O)Cc1ccccc1Oc1cccc(Cl)c1Cl	28766219	MARQCMNVBBXEKL-UHFFFAOYSA-N	297.137	4.413	0	1	CIAF	
Cc1ccc2cnc(-c3ccc(Cl)c(Cl)c3)nc2n1	28826509	ADMZCWPKWMEYIV-UHFFFAOYSA-N	290.153	4.307	0	1	CIAF	
Clc1cccc(-c2cncc([C@@H]3C[C@H]4CC[C@@H]3N4)c2)c1	29123246	NQAZAJCJFXHLDK-IKGGRYGDSA-N	284.790	4.010	0	1	CIAF	
C[C@H](C1=C(CCN(C)C)Cc2ccccc21)c1nccs1	38236795	DTQWVENQVGQFAP-CYBMUJFWSA-N	298.455	4.208	0	1	CIAF	
Sc1ccccc1-c1nnc(Nc2ccccc2)s1	103200130	VCXCFSFOYCBFOZ-UHFFFAOYSA-N	285.397	4.237	0	1	CIAF	
Cc1ccc(C)c2[nH]c(CCCCc3cccc(O)c3)nc12	586896106	KMMVGPWSCDLGQF-UHFFFAOYSA-N	294.398	4.451	0	1	CIAF	
O=C(c1ccnc(Cl)c1)c1coc2ccc(Cl)cc12	587278379	LACUHPXMUKYKMM-UHFFFAOYSA-N	292.121	4.366	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H]([C@@H](C)CCC)CC2=O	587491864	ZSKACMRTLWZGBP-MEDUHNTESA-N	276.376	4.115	0	1	CIAF	
CC(C)CC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587527849	WXRUJOSUQQLTIC-CQSZACIVSA-N	272.388	4.335	0	1	CIAF	
CCC(C)(C)c1ccc(OCc2nc3cccnc3[nH]2)cc1	587565834	VINFGDUUNFCJCD-UHFFFAOYSA-N	295.386	4.225	0	1	CIAF	
CC(C)(C)[C@@H]1CCN2CCC[C@@](c3ccccc3)(C1)C2=O	95600359	KNERKOQPEPERNV-APWZRJJASA-N	285.431	4.003	0	3	CIAF	
Cc1c(C)c2c(c(C)c1N)[C@H](c1ccccc1)C(C)(C)O2	16006	SGDBHGCJJOFAOM-INIZCTEOSA-N	281.399	4.497	0	1	CIAF	
COC(=O)[C@@]1(C)CC[C@H](C=Cc2ccccc2)C1(C)C	3846213	KIBWOROPKSAZGE-MAUKXSAKSA-N	272.388	4.315	0	1	CIAF	biogenic
Cc1ccc([C@@](C)(O)c2nc3c(cc2C)CCCCC3)cc1	13602738	QFKGXUQGBLXIGX-HXUWFJFHSA-N	295.426	4.223	0	1	CIAF	
CCCCN1CCC[C@H]1C12CC3CC(CC(C3)C1)C2	26995402	OMWZNCMIRREADP-LESVLKBLSA-N	261.453	4.467	0	1	CIAF	
COc1ccc(-c2cc3cc(C)ccc3c(N)n2)c(C)c1	64559615	YLHFZOGLSSMLNM-UHFFFAOYSA-N	278.355	4.109	0	1	CIAF	
Cc1cc(O)cc(Oc2ccnc(-c3ccc(O)cc3)c2)c1	95578581	NPJFJSFSUBZEBV-UHFFFAOYSA-N	293.322	4.261	0	1	CIAF	
O=C1NCCN1c1ccc(/C=C\c2cccc(Cl)c2)cc1	473105434	SISPSSONFJACCX-PLNGDYQASA-N	298.773	4.040	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)C[C@H]1CCCC[C@H]1C4)CC2	587215337	LSIIOYOKMNYPKU-UONOGXRCSA-N	263.384	4.238	0	1	CIAF	
Cc1ncsc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587536312	UGZPFFRZAMIGSD-OAHLLOKOSA-N	299.395	4.037	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cncc(C)c2[nH]1	587952100	LXFTWRDUXQQEOZ-LNSITVRQSA-N	287.407	4.313	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2c(C)nccc2[nH]1	587952724	WEAAHZDDPRPYFW-ZLDLUXBVSA-N	287.407	4.313	0	1	CIAF	
COc1ccc2[nH]cc([C@@H](C)c3ccccc3O)c2c1	203463640	MNRBVMIBWLYYAB-NSHDSACASA-N	267.328	4.034	0	3	CIAF	
Cc1cc2c(Nc3ccc(F)cc3F)ncnc2s1	224065	IHRYTLDFYNJFNI-UHFFFAOYSA-N	277.299	4.022	0	1	CIAF	
CCSc1ccccc1C1=N[C@@H](c2ccccc2)CO1	40566840	HFDXVJBBPPQMAT-OAHLLOKOSA-N	283.396	4.317	0	1	CIAF	
O=C1Nc2ccc(Cl)cc2CN1CC1CCCCC1	58498945	BVJVUXNYXCGBDS-UHFFFAOYSA-N	278.783	4.268	0	1	CIAF	
C[C@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2Cc1ccccc1	100719740	QAAXWTHVNTVMCJ-ORYQWCPZSA-N	291.438	4.411	0	1	CIAF	
Fc1ccc(F)c([C@H]2OCCc3c2[nH]c2ccccc32)c1	209390136	TZQODVMJVVLBGJ-QGZVFWFLSA-N	285.293	4.108	0	1	CIAF	
CC(C)(C)c1ccc2nc(C(F)(F)C(F)F)[nH]c2c1	587088745	BBOYGFGXDKNEJP-UHFFFAOYSA-N	274.261	4.217	0	1	CIAF	
Cc1c(F)cc(-c2nc3ccc(Cl)cc3[nH]2)cc1F	587133035	OJQURJOIGRAUNZ-UHFFFAOYSA-N	278.689	4.470	0	1	CIAF	
Cc1nc2sccn2c1-c1cc2c3c(cccc3n1)CC2	587361531	VJBFPKZUIYCHTD-UHFFFAOYSA-N	291.379	4.018	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C13CCC(CC1)CC3)O2	587404321	DNKSVUQOGMMNCO-SZSCYUJKSA-N	299.414	4.272	0	1	CIAF	
Cc1[nH]c2c(C(=O)O)cccc2c1-c1ccccc1Cl	587638019	IDYUFMWNKYMFSH-UHFFFAOYSA-N	285.730	4.495	0	1	CIAF	
CCOC(=O)[C@@H]1CCCCCC1=Cc1ccccc1	3844318	FEWAYVZBRCJBJQ-MRXNPFEDSA-N	258.361	4.213	0	1	CIAF	biogenic
CC(C)(O)C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	4030695	ZYGCRFVBDDZJPN-IHETXDGRSA-N	282.468	4.141	0	1	CIAF	
CCCN(CCC)[C@@H]1COc2ccc3ccccc3c2C1	13737128	DKPLHRMZPXJGSC-INIZCTEOSA-N	283.415	4.265	0	1	CIAF	
CCCN(CCC)[C@H]1Cc2c(O)cccc2CC1(C)C	13819975	MACWMSCVAOKCEZ-KRWDZBQOSA-N	275.436	4.008	0	1	CIAF	
COc1ccc(-c2nc3c4ccccc4ccc3n2C)cc1	27704801	ZVVNLJISKJVWAU-UHFFFAOYSA-N	288.350	4.402	0	1	CIAF	
Cc1cc(C)c2cc(C(=O)NC3CCC(C)CC3)[nH]c2c1	28777880	SBHJADRTYYXFFS-UHFFFAOYSA-N	284.403	4.093	0	1	CIAF	
c1ccc2c(C3=NO[C@@H]4CCCC[C@@H]34)cccc2c1	95572575	HBWASEHQPCVFMD-HZPDHXFCSA-N	251.329	4.133	0	1	CIAF	
CCC[C@H](CC(C)C)NC(=O)c1ccc2oc(C)nc2c1	114428365	GDDYTLMPVYURLD-CQSZACIVSA-N	288.391	4.081	0	1	CIAF	
Nc1ccccc1C(F)(F)C(F)(F)c1ccccc1	169318620	VYVHAUQIKOXIDB-UHFFFAOYSA-N	269.241	4.153	0	1	CIAF	
CC(C)Nc1nc(Nc2ccccc2)c2ccccc2n1	169337349	JWLHVRBRMBBRPB-UHFFFAOYSA-N	278.359	4.194	0	1	CIAF	
Oc1ccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c2c1	587085287	QTECEJIYVQWGCZ-UHFFFAOYSA-N	295.729	4.137	0	1	CIAF	
Fc1ccccc1CCc1nc2cnc3ccccc3c2[nH]1	587148663	CWPCJWZVKXHQDD-UHFFFAOYSA-N	291.329	4.035	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@@H](C)Oc3ccc(F)cc3)nc2c1	587169563	ZKAVMEPWSWBYPK-SNVBAGLBSA-N	288.297	4.290	0	1	CIAF	
C=Cc1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587206027	JNRXGGOBFNWFDA-UHFFFAOYSA-N	257.292	4.089	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccccc1C1CC1)O2	587407211	YVOJEQLHWOZUQA-GOSISDBHSA-N	293.366	4.161	0	1	CIAF	
CCOc1cc(-c2nc3cc(F)c(F)cc3[nH]2)ccc1C	587778013	HGDCEKAYESKDTH-UHFFFAOYSA-N	288.297	4.215	0	1	CIAF	
CCCCn1nc(-c2ccccc2C(F)(F)F)cc1OC	587862714	GHUIGSBBZXDFDE-UHFFFAOYSA-N	298.308	4.378	0	1	CIAF	
Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1	3025	BUAIGJRXIAKFCN-UHFFFAOYSA-N	289.313	4.202	0	1	CIAF	
C[C@@H]1CCCN1CCc1ccc2nc(C3CC3)ccc2c1	38779136	HRMBWUJLMDNIED-CQSZACIVSA-N	280.415	4.139	0	1	CIAF	
C/C(=C\c1cc(O)cc(O)c1)c1ccc(Cl)cc1	40900742	GJJLQHZLDVACIM-UXBLZVDNSA-N	260.720	4.312	0	1	CIAF	
c1ccc2c(-c3nc(CN4CCCCC4)co3)cccc2c1	72185917	HYMQFNYPWMZYLB-UHFFFAOYSA-N	292.382	4.481	0	1	CIAF	
Fc1ccccc1-c1nsc(-c2ccccc2)n1	95561923	SKSXSTQXHULBLE-UHFFFAOYSA-N	256.305	4.011	0	1	CIAF	
NC(=O)N1c2ccccc2C=Cc2cc(Cl)ccc21	95579239	LWOWHORABWOPIW-UHFFFAOYSA-N	270.719	4.041	0	1	CIAF	
CC(C)CN1CC[C@@]23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13	100895443	CRNNZEPXNBVIRH-XUVXKRRUSA-N	299.458	4.107	0	1	CIAF	
CNc1ccc(-c2nc3ccc([18F])cc3s2)cc1	102827579	QLWFXLJVGCECSV-HUYCHCPVSA-N	257.324	4.144	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2ccc(Br)cc2[nH]1	586893482	YDTDADPFJPCRTQ-TVQRCGJNSA-N	279.181	4.229	0	1	CIAF	
Fc1ccc2c(c1)CCc1c-2nc2cccc3c2c1CC3	587212435	JPKFOCDLXGBCTP-UHFFFAOYSA-N	275.326	4.238	0	1	CIAF	
CCC[C@H](c1nc2ccc(Cl)nc2[nH]1)C(C)C	587955355	NTMKMTJMOBUWEN-VIFPVBQESA-N	251.761	4.151	0	1	CIAF	
CCCCCC=CC[C@H](CCSC(C)=O)OC(C)=O	2356389087	GYZRQWFISPNDFS-OAHLLOKOSA-N	286.437	4.115	0	1	CIAF	
Fc1cccc(Cl)c1[C@H]1CC[C@H]2CCCCN21	26720422	QBXTXAOAAGASMM-ZWNOBZJWSA-N	253.748	4.169	0	1	CIAF	
CN1CCC[C@H]2[C@H](c3ccccc3F)c3ccccc3[C@H]21	27442986	XSJXIAITBRNRHO-YTQUADARSA-N	281.374	4.354	0	1	CIAF	
CCN(CC)[C@@H](C)CCCC(=O)Nc1c(C)cccc1C	27888186	IUJIUEISGLCKOC-INIZCTEOSA-N	290.451	4.143	0	1	CIAF	
O=C(O)/C=C/c1ccccc1/C=C/Cc1ccccc1	28334022	CQGFXZGUXGMAKU-ZFNDVPRISA-N	264.324	4.040	0	1	CIAF	in-vivo
CCC(C)(C)c1ccc([C@H]2CCC[C@@H](O)C2)c(O)c1	39286472	LWOJERHTOXTLED-GXTWGEPZSA-N	262.393	4.098	0	1	CIAF	
Nc1scc(-c2ccccc2F)c1C(=O)c1ccccc1	43012319	UWCIUTAHQYYANK-UHFFFAOYSA-N	297.354	4.367	0	1	CIAF	
Oc1cccc(CNc2cc3c(cn2)[nH]c2ccccc23)c1	66079071	VICJNHXPNRVKAO-UHFFFAOYSA-N	289.338	4.034	0	1	CIAF	
CCCCc1ccc(-c2nc(C)c(C(C)=O)o2)cc1	72181334	UEDLBVAKALCWRM-UHFFFAOYSA-N	257.333	4.195	0	1	CIAF	
Cc1ccc([C@H](C)COC(=O)/C=C/c2ccccc2)c(O)c1	214689128	HKJXKYNIUODVLN-SLZMIMFISA-N	296.366	4.061	0	1	CIAF	
Cc1cc(C)cc(/C=C/c2ccc(N3CCNC3=O)cc2)c1	473106993	ZRLZIEPYMVKULB-ONEGZZNKSA-N	292.382	4.003	0	1	CIAF	
CSc1ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2c1	586899471	YDJRXGUPJRTFIX-UHFFFAOYSA-N	296.395	4.070	0	1	CIAF	
Cc1ncsc1-c1c[nH]cc1-c1nc2cccc(F)c2[nH]1	587028600	UAPLHCOQPRUALL-UHFFFAOYSA-N	298.346	4.129	0	1	CIAF	
Cc1ccnc2[nH]c(-c3cc(Cl)nc4ccccc34)nc12	587085414	RIVNBFTUMFJXEV-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
CNc1c(F)cccc1-c1nc2c(C)ccc(C)c2[nH]1	587135662	LPJVKFXNXSXNBY-UHFFFAOYSA-N	269.323	4.028	0	1	CIAF	
O=C(c1cccc(F)c1)c1coc2ccc(Cl)cc12	587278139	DKYBCYPVYKLSOA-UHFFFAOYSA-N	274.678	4.456	0	1	CIAF	
O=C1C[C@]2(CC[C@H]2C2CCC2)Oc2c1ccc1c2CCCC1	587524008	JPYZSYMRWQIODG-PXNSSMCTSA-N	296.410	4.480	0	1	CIAF	
CC[C@@H]1OC(=O)[C@@H]1CCCc1ccc2ccccc2c1	1857535191	MTJAPOMNTIENFT-SJORKVTESA-N	268.356	4.114	0	1	CIAF	
C[C@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C)C1(C)O	13424374	PPULLACTYCCYOK-ZXPBAKGESA-N	295.426	4.095	0	1	CIAF	
CC(=O)Oc1ccc(C)c(O)c1[C@@]1(C)CCCC1(C)C	15273638	WFSMHLLYCLIDTE-QGZVFWFLSA-N	276.376	4.094	0	1	CIAF	
O=C1C[C@H](c2cccc(O)c2)Oc2c1ccc1ccccc21	29127984	KUGDQDGPCBZWJX-GOSISDBHSA-N	290.318	4.252	0	1	CIAF	
Cc1cccc(COC(=O)c2ccc(Cl)cc2)c1	40976895	WHUNJLFWFSIZGX-UHFFFAOYSA-N	260.720	4.005	0	1	CIAF	
OCCCCNc1cc(-c2ccccc2)nc2ccccc12	144454385	KIDVGKQSENQBSJ-UHFFFAOYSA-N	292.382	4.086	0	1	CIAF	
Fc1cc(Br)cc2nc(C3=CCCC3)[nH]c12	586885442	UXTWNZNAMIAJOU-UHFFFAOYSA-N	281.128	4.032	0	1	CIAF	
CCc1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1	586889325	MLPPTSIMJCGCQH-JXFKEZNVSA-N	288.394	4.497	0	1	CIAF	
Fc1cccc2nc(Cc3ccccc3C(F)(F)F)[nH]c12	587106171	GNKZBJKLWANVAJ-UHFFFAOYSA-N	294.251	4.312	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C[C@H](C)CC(C)(C)C)O2	587405930	OEGVJYIAZDFRSI-STQMWFEESA-N	289.419	4.373	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H]3CCCC[C@@H]31)O2	587408129	MTQRXVNZCNYQQR-FRIZHTMISA-N	299.414	4.272	0	1	CIAF	
CCOc1cc(-c2nc3ccc(F)c(C)c3[nH]2)ccc1C	587779236	ZHMOJTXFTZPWEQ-UHFFFAOYSA-N	284.334	4.385	0	1	CIAF	
c1ccc(C(=C2CCOCC2)c2cccs2)cc1	653861750	IBNRYLFQLTYQFW-UHFFFAOYSA-N	256.370	4.360	0	1	CIAF	
C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(Cl)c23)c1	1772613384	PUSDZKAAVHRBQB-UHFFFAOYSA-N	297.745	4.008	0	1	CIAF	
CC1=C[C@H](c2ccccc2)O[P@]1(=O)c1ccccc1	1642296	ZRLGMUKNJTVGTF-APWZRJJASA-N	270.268	4.265	0	1	CIAF	
CCCCOc1cc(-c2nc3ccc(O)cc3o2)ccc1O	13583617	BJVMSZRSXULFSB-UHFFFAOYSA-N	299.326	4.085	0	1	CIAF	in-vivo
CC(C)[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C	28645679	SEYIQKOHINNOGC-DCXPXDSUSA-N	264.453	4.492	0	1	CIAF	
CCc1ccc(SC)c(C(=O)c2ccc(F)cc2)c1	28761921	LHGRASJKRYPEDG-UHFFFAOYSA-N	274.360	4.341	0	1	CIAF	
CCC[C@H]1NC(=O)c2[nH]c3ccccc3c2-c2ccccc21	40422807	ZQIYXBNJMIDLIW-OAHLLOKOSA-N	290.366	4.420	0	1	CIAF	
Cc1ccc(-c2nc3ccc4nc(C)cc(O)c4c3[nH]2)cc1	169318212	ZKYKJPONUCISHF-UHFFFAOYSA-N	289.338	4.101	0	1	CIAF	
c1ccc2c(c1)ncc1nc(-c3ccoc3C3CC3)[nH]c12	586902285	XMZFEWJHTNCMKR-UHFFFAOYSA-N	275.311	4.249	0	1	CIAF	
CC(C)(C)c1ccc2[nH]c(-c3cc4c(s3)CCC4)nc2n1	587036901	PFCQXAAHHLVDAO-UHFFFAOYSA-N	297.427	4.473	0	1	CIAF	
Nc1cc(-c2nc3cc4ccccc4cc3[nH]2)ccc1F	587139402	IJZFEZLNKZABAO-UHFFFAOYSA-N	277.302	4.104	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3cccc(F)c3[nH]2)c1	587161462	OHNDQTJKGJCGTJ-VXGBXAGGSA-N	270.282	4.112	0	1	CIAF	
CCc1c(-c2ccc(N)cc2)nc2cccc3c2c1CC3	587210516	DAWICUAYHRANOY-UHFFFAOYSA-N	274.367	4.145	0	1	CIAF	
CC(C)=CC[C@]1(C2CCC2)CC(=O)c2cc(C)cc(N)c2O1	587406712	UNERSDZPQZHACE-LJQANCHMSA-N	299.414	4.438	0	1	CIAF	
CC[C@@H]1C[C@@H]2C(C)=C[C@@H]3CCCC[C@H]3[C@@]2(C)C(=O)O1	2356699683	DOVJKETUGTWKML-ZAPJKBGESA-N	262.393	4.101	0	1	CIAF	
C#C[C@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCCC4)[C@H]3CC[C@]21C	1482192	DHOKBGHAEUVRMO-WAPOTWQKSA-N	284.443	4.458	0	1	CIAF	biogenic
Nc1cccc([C@H]2CCCc3c2[nH]c2ccccc32)c1	1655154	CLHXHSSUURERJR-CQSZACIVSA-N	262.356	4.218	0	1	CIAF	
Nc1cccc([C@@H]2CCCc3c2[nH]c2ccccc32)c1	5582759	CLHXHSSUURERJR-AWEZNQCLSA-N	262.356	4.218	0	1	CIAF	
CO[C@@H](C)c1c(O)c(C)cc2c1-c1ccc(O)c(C)c1CC2	13459557	QJSIPUGXYKUMHM-LBPRGKRZSA-N	298.382	4.188	0	1	CIAF	biogenic,in-vitro
NCCCCCCCCCCCCCc1c[nH]cn1	13531699	VNMMBNWUESETSJ-UHFFFAOYSA-N	265.445	4.202	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2ccc3ccoc3c2C1	26663090	VFZOPLQXSQRUHM-MRXNPFEDSA-N	271.404	4.412	0	1	CIAF	
Nc1ccc(SCc2csc(-c3cccnc3)n2)cc1	40379274	GJSKDMIQFNRKFW-UHFFFAOYSA-N	299.424	4.080	0	1	CIAF	
Oc1cccc(-c2csc(-c3cccc(O)c3)c2)c1	40391436	FIVXNZZSAFLVFQ-UHFFFAOYSA-N	268.337	4.493	0	1	CIAF	in-vivo
Cc1cccc(Nc2cccc(-c3ccncc3)n2)c1	72113568	RFBAUMUETAHWOR-UHFFFAOYSA-N	261.328	4.196	0	1	CIAF	
Clc1cccc(O[C@H](c2ccccc2)[C@@H]2CCNC2)c1	95592697	UUSPTDRDECONSP-RHSMWYFYSA-N	287.790	4.070	0	1	CIAF	
Cc1c(Cl)ccc2nc(-c3occ4c3CCC4)[nH]c12	586905572	UIISYLTVDMRFJF-UHFFFAOYSA-N	272.735	4.273	0	1	CIAF	
CC1(C)COc2c(-c3nc4ccc(F)cc4[nH]3)cccc21	586910781	BDXGIKMHSAJGOX-UHFFFAOYSA-N	282.318	4.039	0	1	CIAF	
c1ccc(-n2nccc2-c2cc3c4c(cccc4n2)CC3)cc1	587211869	XWRKBTBUGIVRIY-UHFFFAOYSA-N	297.361	4.186	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCC1CCCCC1)O2	587407281	ZGYVLKMPWXSFKF-CQSZACIVSA-N	287.403	4.272	0	1	CIAF	
C1CCCC(CN2CCCC[C@H]2CN2CCCC2)CCC1	621431430	GOESMOILELYGAD-IBGZPJMESA-N	292.511	4.297	0	1	CIAF	
COc1ccc(F)cc1[C@@H]1C[C@@H]1CNCC1CCCCC1	1772620125	DDAQJNRLCZWQHC-GDBMZVCRSA-N	291.410	4.108	0	1	CIAF	
CCCCc1[nH]nc2ccnc(-c3ccsc3)c12	1857741863	CPNZRADJTAKSGO-UHFFFAOYSA-N	257.362	4.029	0	1	CIAF	
CCC=CCCCCCCCCC=C1C(=O)O[C@H](C)[C@@H]1O	2356340605	SYQYUHNZUXSKCQ-WBVHZDCISA-N	294.435	4.306	0	1	CIAF	
CCCCN[C@H](C)c1cc2c(cc1OC)OC(C)(C)C=C2	96932081	BVARUCMUZAWQLP-CYBMUJFWSA-N	289.419	4.330	0	1	CIAF	
CC(=O)CC[C@]1(C)C2=CCC[C@](C)(C(=O)O)[C@H]2CC[C@H]1C	238775491	GRZIQOGCJOLRQO-VFAJRCTISA-N	292.419	4.219	0	1	CIAF	
C1=C2C=C3C4=Nc5ccccc5C4=CCN3C=C2CCC1	238784040	QGSZPWIANAPIKL-UHFFFAOYSA-N	272.351	4.363	0	1	CIAF	
C[C@@]12c3ccccc3[C@@H]([C@@H]3CCC[C@H]31)N1CCCC[C@H]12	253853746	PYEGEVOUDUTFPP-GYFISPQKSA-N	267.416	4.283	0	1	CIAF	
Fc1cccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586882771	BLBAVWYBGVGCBF-KVFJLYFUSA-N	270.351	4.170	0	1	CIAF	
Fc1ccc2nc([C@H]3SCCc4sccc43)[nH]c2c1	587037834	ZFQWSDVPCBXPDS-ZDUSSCGKSA-N	290.388	4.142	0	1	CIAF	
COc1cccc2c1CCc1c-2nc2cccc3c2c1CC3	587213688	KBENOHKQJQFODK-UHFFFAOYSA-N	287.362	4.108	0	1	CIAF	
C[C@@H](CCCC(C)(C)O)c1cnc2cccc3c2c1CC3	587215519	PQCIDIBIHACPOP-ZDUSSCGKSA-N	283.415	4.378	0	1	CIAF	
Fc1c(Br)cc2nc(C=C3CCC3)[nH]c2c1F	587964824	IQWQKGYWVXSEQL-UHFFFAOYSA-N	299.118	4.171	0	1	CIAF	
Cc1nc(C(C)C)[nH]c1CN[C@@H]1C[C@@H]2C[C@H]([C@H]1C)C2(C)C	653802016	DNJZILNIODENJI-FAAHXZRKSA-N	289.467	4.002	0	1	CIAF	
Oc1nc(-c2cc3ccccc3o2)cc(-c2cccs2)n1	1857585035	GUDWIIDOOLBBAG-UHFFFAOYSA-N	294.335	4.324	0	1	CIAF	
CC(C)(C)c1ccc(C(=O)[C@H]2CCCN(C3CCC3)C2)cc1	12437391	OFAKQYNSJPVCLE-INIZCTEOSA-N	299.458	4.431	0	3	CIAF	
Cc1ccc([C@@H](O)c2nc(-c3ccc(Cl)cc3)c[nH]2)cc1	61907671	OCDBNYCSBQFQQC-MRXNPFEDSA-N	298.773	4.120	0	3	CIAF	
Cc1c(-c2cccc(O)c2)nc2sc3ccccc3n12	27307377	KMBLQOKKTHKUCJ-UHFFFAOYSA-N	280.352	4.230	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC[C@@H]1N2C	27557957	RRYKNJJWPDGZLY-TWMKSMIVSA-N	261.384	4.192	0	1	CIAF	
C[C@@H]1CC[C@@H]2[C@H](CC[C@@]3(C)[C@@H](O)CC[C@@H]23)C1(C)C	29476905	GQKPWPHLHCHZMJ-AGCIWZEPSA-N	250.426	4.246	0	1	CIAF	
CN([C@H]1CCc2ccccc21)[C@@H]1CCC(=O)c2ccccc21	45316132	REOZAYVAGVYMBV-RBUKOAKNSA-N	291.394	4.324	0	1	CIAF	
C[C@H]1c2c([nH]c3cccc(Cl)c23)C[C@@H]2CCN(C)C[C@@H]21	73165386	WSIMKDRRKSGKNF-GRYCIOLGSA-N	288.822	4.049	0	1	CIAF	
CCCCN(CCCC)[C@@H]1CCc2c(O)cccc2C1	169331440	GZVNUMNFUPXTNL-MRXNPFEDSA-N	275.436	4.152	0	1	CIAF	
Clc1cc(-c2cc3c4c(cccc4n2)CC3)ccn1	587209753	WDSWZEVRCPYQEL-UHFFFAOYSA-N	266.731	4.049	0	1	CIAF	
COc1ccccc1-c1nc2cccc3c2c(c1C)CC3	587214206	NUCADWKUDWZDBF-UHFFFAOYSA-N	275.351	4.317	0	1	CIAF	
CSc1ccccc1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587408495	CBKWFHUFHJXYJZ-HNNXBMFYSA-N	299.395	4.006	0	1	CIAF	
O=C1C[C@]2(CCC[C@@H]2C2CC2)Oc2c1ccc1c2CCCC1	587520693	AJJYBCIXXIBDFU-XLIONFOSSA-N	296.410	4.480	0	1	CIAF	
C[C@H](O)CC=CC=CCCCC=Cc1cccnc1	2356679589	YCYQVMYJYZMCJE-INIZCTEOSA-N	257.377	4.148	0	1	CIAF	
CC[C@H](C)C[C@@H](C)C=C(C)c1cc(=O)c(C)c(OC)o1	2356826073	HVUSRHCOYOKILZ-NWDGAFQWSA-N	278.392	4.432	0	1	CIAF	
CCC1(CC)CCC2(CCN(CCCN(C)C)C2)CC1	26745341	LHSRZXJXBYKCNP-UHFFFAOYSA-N	280.500	4.011	0	1	CIAF	
CC(C)c1cc(CN2CCSCC2)cc(C(C)C)c1O	28006583	YZLZRMPULONWJU-UHFFFAOYSA-N	293.476	4.188	0	1	CIAF	
O=C(Oc1cncc(Cl)c1)c1cccc2ccccc12	28975922	MBLPTPFVBVNBEX-UHFFFAOYSA-N	283.714	4.107	0	1	CIAF	
Cc1cccc(NN2C(S)=N[C@H](C)[C@H]2c2ccccc2)c1	29336391	DNCUOZYPBWVLIJ-CJNGLKHVSA-N	297.427	4.053	0	1	CIAF	
C[C@H]1C=C[C@@H](C)N1Cc1coc(-c2ccccc2Cl)n1	72185464	SNPHHIJMCLRVBQ-TXEJJXNPSA-N	288.778	4.144	0	1	CIAF	
CCCCCOCCCCCCCCCC(=O)O	96907387	TYZFJAUBALNNSQ-UHFFFAOYSA-N	258.402	4.399	0	1	CIAF	
C=Cc1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](O)[C@]3(C)CC[C@@H]21	195442058	BFKMKTXWLSOMEF-FWUZGWGZSA-N	298.426	4.252	0	1	CIAF	
Cc1nc2ccncc2cc1-c1cc2c3c(cccc3n1)CC2	587213531	XCKBNVPDXOXNTJ-UHFFFAOYSA-N	297.361	4.252	0	1	CIAF	
Oc1c(Cc2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12	587630895	SKRIPYLTMPQKQR-UHFFFAOYSA-N	293.700	4.396	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1Cc1ccccc1F	587634160	BUWZDXARJRHWEO-UHFFFAOYSA-N	257.283	4.345	0	1	CIAF	
Cc1nccc2[nH]c(CC3CCC(C)(C)CC3)nc12	587960132	GHAVMBFPHKBPEQ-UHFFFAOYSA-N	257.381	4.025	0	1	CIAF	
CC[C@]12CCCN3CC[C@@]4(C(=Nc5ccccc54)CC1)[C@]32C	2356686166	VAASAKDZOVAFNR-HSALFYBXSA-N	294.442	4.459	0	1	CIAF	
CN(C)CCCN(c1ccccc1)c1cccc(Cl)c1	209738395	CZQBSJINVGDIAD-UHFFFAOYSA-N	288.822	4.430	0	3	CIAF	in-vitro
Fc1ccc(-c2ccc3c(c2)CC[C@H]3n2ccnc2)cc1	9986	ZJTFIFXDFUCONI-GOSISDBHSA-N	278.330	4.225	0	1	CIAF	
CCCn1nc(-c2ccc(O)cc2)c2cccc(C)c21	13586339	KGNRBLHSFFCQIN-UHFFFAOYSA-N	266.344	4.127	0	1	CIAF	in-vivo
CC(C)[C@H]1c2ccc(O)cc2CCN1c1ccccc1	26650928	GATWFGBHSNOLIN-SFHVURJKSA-N	267.372	4.152	0	1	CIAF	
Oc1cc(O)cc(/C=C/c2ccc(C(F)(F)F)cc2)c1	40951496	GROVAYYDTFNUGO-OWOJBTEDSA-N	280.245	4.287	0	1	CIAF	
CCC(=O)NCC1=Cc2ccccc2[C@H](c2ccccc2)C1	82149639	TYFRGGZXVLFVLA-IBGZPJMESA-N	291.394	4.132	0	1	CIAF	
CCCCC[C@@H]1CC(=O)c2cccc(Br)c2O1	95553633	HJUFZXRTKOYTPJ-SNVBAGLBSA-N	297.192	4.363	0	1	CIAF	
Fc1cccc(F)c1-c1ncc(-c2ccccc2)o1	103287797	UQCMMDNUUDKDOS-UHFFFAOYSA-N	257.239	4.287	0	1	CIAF	
Fc1ccc(Nc2nccnc2Nc2ccc(F)cc2)cc1	117860686	OPJJXQDHRCSKIR-UHFFFAOYSA-N	298.296	4.242	0	1	CIAF	
CC(C)c1cccc(Nc2ccc3c(c2)CCC(=O)N3)c1	169353102	QEPKMQCKSTVFSQ-UHFFFAOYSA-N	280.371	4.438	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3sc(C4CC4)nc3C)nc2c1	587013040	WBPBKIOSNGVDEZ-UHFFFAOYSA-N	283.400	4.489	0	1	CIAF	
Oc1cccc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c12	587085817	JKZOQODLOPUINE-UHFFFAOYSA-N	295.729	4.137	0	1	CIAF	
Fc1ccc(/C=C/c2nc3ccc(Cl)nc3[nH]2)c(F)c1	587147888	CKCNMVIMKPEKPK-QHHAFSJGSA-N	291.688	4.060	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)C[C@H]1CCCC[C@@H]1C4)CC2	587215339	LSIIOYOKMNYPKU-ZIAGYGMSSA-N	263.384	4.238	0	1	CIAF	
Cc1[nH]c2cc(Cl)c(F)cc2c1-c1ccncc1	587633011	VZCAITYOAVNHRP-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
Cc1ccc(C)c2[nH]c(COC/C=C/c3ccccc3)nc12	587781320	SWMGQWTYZWGOTC-RMKNXTFCSA-N	292.382	4.410	0	1	CIAF	
CCC[C@@H](c1nc2cc(OC)c(F)cc2[nH]1)C(C)C	587955720	URYLADPKONKJMY-SNVBAGLBSA-N	264.344	4.250	0	1	CIAF	
CC[C@@H](C)c1nc2ccc(Br)c(C)c2[nH]1	587956506	RWIRONKHNYULGR-SSDOTTSWSA-N	267.170	4.147	0	1	CIAF	
CCC=C[C@H](CC)C[C@@]1(CC)C=C(CC)C(=O)O1	2356414615	LTZNAWIQNGLESM-BBRMVZONSA-N	250.382	4.411	0	1	CIAF	
Cc1nc(-c2ccco2)[nH]c1C12CC3CC(CC(C3)C1)C2	4006634	PINCGKJVWRGSRQ-UHFFFAOYSA-N	282.387	4.446	0	1	CIAF	
c1ccc2c(c1)CCCN1CCc3c([nH]c4ccccc34)[C@H]21	35065234	QNQMTNBUOYZBJY-FQEVSTJZSA-N	288.394	4.062	0	1	CIAF	
CCCCc1ccc(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]1	72107123	ZHVVPWXKFNKRCF-BOPFTXTBSA-N	295.386	4.060	0	1	CIAF	
C[C@@H]1c2c([nH]c3c(Cl)cccc23)C[C@@H]2CCN(C)C[C@@H]21	73164926	VEUXYGZLUPKDJO-GMXVVIOVSA-N	288.822	4.049	0	1	CIAF	
O=C1O/C(=C\c2ccccc2Cl)C=C1Cc1ccccc1	103201179	CNRVHFDFIDMYFC-WJDWOHSUSA-N	296.753	4.407	0	1	CIAF	
COc1cc2c(C(C)(C)C)cccc2c(OC)c1OC	238788785	YGXHLYVIUXOZJM-UHFFFAOYSA-N	274.360	4.163	0	1	CIAF	
Cc1ncsc1CCc1nc2ccc(C(C)(C)C)cc2[nH]1	587027380	CTHDSXWRPTUFCM-UHFFFAOYSA-N	299.443	4.411	0	1	CIAF	
Cc1ccc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c2c1C	587168776	LYUXXGCOKLJANW-LBPRGKRZSA-N	284.334	4.459	0	1	CIAF	
CCc1ccc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c2c1	587195023	FDZUSYRVLXYIBR-ZDUSSCGKSA-N	293.414	4.343	0	1	CIAF	
CC(C)(C)[C@H]1CCc2nc3cccc4c3c(c2C1)CC4	587214990	HLTLLOFSUNXNPH-ZDUSSCGKSA-N	265.400	4.484	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](C)(C(C)(C)C)CC2=O	587487663	GDOTVVMLAWCPRX-KRWDZBQOSA-N	276.376	4.115	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1C(=O)NC1CCCCCC1	587636043	YDOQSJLNMZZLSC-UHFFFAOYSA-N	288.366	4.068	0	1	CIAF	
Cc1c2n(c3ccccc13)C[C@H](C)O[C@H]2c1ccccc1	653822797	BQYQTSNUGDOYNM-DJJJIMSYSA-N	277.367	4.458	0	1	CIAF	
CC(=O)O[C@@H](C)CCC=CCC=CC=CCc1cccnc1	2356383861	BAXOOIWJRVTJKA-KRWDZBQOSA-N	299.414	4.415	0	1	CIAF	
CCC=CCC[C@@H]1CCc2cc(=O)c3ccccc3n2C1	2356506897	RMFXHXDHNPFBOH-OAHLLOKOSA-N	281.399	4.310	0	1	CIAF	
Cc1cc(O)cc(O[C@H]2C[C@H](C)CC=C2C(C)C)c1	2356737352	LFNOQWKPDBPISO-PXAZEXFGSA-N	260.377	4.460	0	1	CIAF	
CC(=O)O[C@@H](CC(C)C)C[C@H](C)c1ccc(C)cc1O	13377528	LOSQGHYFSDCVBK-ZFWWWQNUSA-N	278.392	4.172	0	1	CIAF	
CC[C@]12C=Cn3c4c(c5ccccc53)CCN(CCC1)[C@H]42	15148937	VKTOXAGUZWAECL-RTBURBONSA-N	278.399	4.215	0	1	CIAF	
CCN1CC[C@@H]2C(=C(c3ccccc3)c3ccccc32)C1	28258474	FMEHUUPJIXTIRX-KRWDZBQOSA-N	275.395	4.311	0	1	CIAF	
COc1ccc(-c2cnoc2-c2cc(C)c(O)c(C)c2)cc1	66076249	DADLJODDLTWHSA-UHFFFAOYSA-N	295.338	4.340	0	1	CIAF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]43C)[C@@H]1CCC2=O	95600459	RAJWOBJTTGJROA-RARXTIOESA-N	288.431	4.167	0	1	CIAF	
CCOc1ccc/c(=N/C2CCCCC2)c2c(C)[nH]c(C)c12	101376265	ISXHWTQLCXWFLO-PGMHBOJBSA-N	298.430	4.417	0	1	CIAF	
CCc1c(C)[nH]c(=O)c(CC)c1O[C@H]1C[C@@H](C)C[C@@H](C)C1	101659088	WOZNYRVIESKFGG-DABQJJPHSA-N	291.435	4.012	0	1	CIAF	
CSc1ccc(OC(=O)Nc2ccccc2)cc1C	103172873	GDSRJTPQEYJUKI-UHFFFAOYSA-N	273.357	4.328	0	1	CIAF	
C[C@@]12CCc3occc3[C@H]1CC[C@]13C[C@H](O)[C@H](CC[C@@H]12)C3	169367559	DOZWNCVBURURSR-LSSVJDRFSA-N	286.415	4.277	0	1	CIAF	
Cc1cc(-c2nc3cccnc3n2C2CCCC2)cnc1F	299828635	RAWKTYHEUCVKLM-UHFFFAOYSA-N	296.349	4.056	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2c(F)c(F)c(F)c(F)c2[nH]1	586892198	VFVVDRDFPQAECA-GMAUIZIOSA-N	272.245	4.023	0	1	CIAF	
OCc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)cc1	586895766	XQOHCDKLBBWZHT-UHFFFAOYSA-N	293.153	4.029	0	1	CIAF	
COc1ccc(NC(C)(C)c2nc3cccc(F)c3[nH]2)cc1	587201621	ULVZCDLNEQUWTF-UHFFFAOYSA-N	299.349	4.058	0	1	CIAF	
COc1ccc(F)c(-c2cc3c4c(cccc4n2)CC3)c1	587210114	FSNYWHWIPXWJCE-UHFFFAOYSA-N	279.314	4.148	0	1	CIAF	
Oc1ccc2cc(-c3ccc4cccc(O)c4n3)oc2c1	653749395	ORGSOAXTXRBJKL-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	
CC=C(C)[C@H](O)[C@@H](C)C=C(C)C=CCC(C)=CCC(=O)O	2356349094	RSPXKHIGUUKIRP-WMZOPIPTSA-N	292.419	4.263	0	1	CIAF	
CCC[C@@H](C)c1oc(=O)c(C[C@H](C)CC)cc1C	2356792468	JTEPOCODFJKCCN-VXGBXAGGSA-N	250.382	4.440	0	1	CIAF	
CC(=O)Oc1nc(-c2ccccc2)sc1-c1ccccc1	12811	CKIZAPPXBKFVQX-UHFFFAOYSA-N	295.363	4.402	0	1	CIAF	
CCCCC[C@H](CC)Cc1cccc(O)c1C(=O)O	28861932	WGYKITIEQQFIPZ-LBPRGKRZSA-N	264.365	4.239	0	1	CIAF	
CCCCCCc1ccc(Oc2cnccn2)c(O)c1	29050291	DIBZNKWLKFDWAC-UHFFFAOYSA-N	272.348	4.097	0	1	CIAF	in-vivo
CCC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc3ccccc3c1)N2	36469701	OLNNUDMXMOFMLE-GNBUJSLZSA-N	293.410	4.043	0	1	CIAF	
CC(=O)Oc1ccc(O)c2c1C/C=C(\C)CC/C=C(\C)C2	169454203	ROPJODLDNMGCDQ-GTAKWKLUSA-N	286.371	4.089	0	1	CIAF	
C[C@@H](O)CCCCCCCCCCC/C=C/C(=O)O	219952202	UCYKVNRGXFJHHE-OKFGHLOFSA-N	270.413	4.299	0	1	CIAF	in-vitro
Cc1ccc(-c2cc([C@@H]3C[C@H]4CC[C@H]3N4)cnc2Cl)cc1	253637915	GEQUKLIRKGTQOY-HLLBOEOZSA-N	298.817	4.318	0	1	CIAF	
CCc1ccc(-c2nc3nc(Cl)ccc3[nH]2)cc1CC	586879875	OCYINGLAIKHLNK-UHFFFAOYSA-N	285.778	4.403	0	1	CIAF	
Fc1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586883410	JIDTXMFZONKMQL-BTIUKSQHSA-N	270.351	4.170	0	1	CIAF	
Clc1cnc2[nH]c(CCc3cc4ccccc4o3)nc2c1	586904611	ZHSQVXIOMIIGQZ-UHFFFAOYSA-N	297.745	4.143	0	1	CIAF	
Cc1ccc(O)c(-c2cc3c4c(cccc4n2)CC3)c1	587215397	HJJMEHBAQMDKDD-UHFFFAOYSA-N	261.324	4.014	0	1	CIAF	
CC(=O)c1c(C(F)(F)C(F)(F)F)[nH]c2cccc(F)c12	587633952	QARVPDIYTOVIBR-UHFFFAOYSA-N	295.182	4.164	0	1	CIAF	
Fc1cc(F)cc(-n2nc3cc2Oc2ccc(F)cc2-3)c1	587873482	GFKPPNUCQDZENU-UHFFFAOYSA-N	288.228	4.062	0	1	CIAF	
COc1ncccc1-c1nc(-c2ccc(F)cc2)cs1	587922944	JNUGVTQERPAVHY-UHFFFAOYSA-N	286.331	4.020	0	1	CIAF	
Fc1cccc2c1[C@@H](Cc1ccccc1)N1CCC[C@H]1C2	963101450	ROWRQNYXVRJZQV-FUHWJXTLSA-N	281.374	4.130	0	1	CIAF	
CN1C[C@@H]2Cc3ccc(Cl)cc3[C@@H](c3ccccc3)[C@H]2C1	1772638266	ZHKXDUQRKZQCQV-ZYSHUDEJSA-N	297.829	4.206	0	1	CIAF	
C[C@@H](c1cc(F)ccc1O)c1c[nH]c2ccccc12	199263720	UARVNVJTKPTGAR-JTQLQIEISA-N	255.292	4.164	0	3	CIAF	
CCCCCCc1ccc(C(=O)CCNCCC)cc1	14968954	IHAKHGFZWJHPER-UHFFFAOYSA-N	275.436	4.382	0	1	CIAF	in-vivo
c1ccc(Nc2c(-c3ccncc3)nc3ccccn23)cc1	40394874	DMFOVCDBOBLTIB-UHFFFAOYSA-N	286.338	4.140	0	1	CIAF	
COc1ccc(C(=O)Nc2cc(C)ccc2C(C)C)cc1	84689661	KNDUUHNLSWMSMN-UHFFFAOYSA-N	283.371	4.379	0	1	CIAF	
CC1(C)[C@@H]2C[C@H](SCc3ccccc3)[C@](C)(O)C[C@H]21	195503563	NEDQAGMACUPKPI-PNBKFKSVSA-N	276.445	4.105	0	1	CIAF	
C[C@H](SCc1ccccc1)c1nc2cc(F)cnc2[nH]1	586964248	VWCDBGASOOAECL-JTQLQIEISA-N	287.363	4.091	0	1	CIAF	
Cc1ccc(SCc2nc3cc(C)cnc3[nH]2)c(C)c1	586964684	JLWZUIUTMBQEKT-UHFFFAOYSA-N	283.400	4.175	0	1	CIAF	
Cc1ccc(NC2(c3nc4cnccc4[nH]3)CCCC2)cc1	587237281	QHRKBBZJYLTTKU-UHFFFAOYSA-N	292.386	4.148	0	1	CIAF	
CCCOc1cccc(Cc2nc3ccc(F)cc3[nH]2)c1	587778295	JZVZCICPAPJYPL-UHFFFAOYSA-N	284.334	4.082	0	1	CIAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]([C@@H]2C[C@H]3C=C[C@@H]2C3)N1	962949748	QQNRBNCBKQCNHT-AOVUVUSJSA-N	292.426	4.346	0	1	CIAF	
CC1(C)C=C[C@@]2(C1)c1c(F)cccc1C[C@H]1CCCN12	963113548	UQAATAXQMBHVGG-RDTXWAMCSA-N	271.379	4.028	0	1	CIAF	
O[C@@H](c1cccc(Cl)c1)c1nc(-c2ccoc2)cs1	61907069	ONAAOABCGHWVQU-ZDUSSCGKSA-N	291.759	4.138	0	3	CIAF	
FC(F)(F)c1ccc(N2N=NC[C@H]2c2ccncc2)cc1	26168008	VXJQUDGVXLFJPY-ZDUSSCGKSA-N	292.264	4.029	0	1	CIAF	
CC1=C2CC[C@@H]3C(=C2CCC1=O)C=C[C@@]1(C)[C@@H]3CC[C@]1(C)O	27657542	XIBUJWJQASDJRQ-JYBIWHBTSA-N	298.426	4.110	0	1	CIAF	
CC[C@H]1N=CN(Nc2cccc(C)c2)[C@H]1c1ccccc1	29338365	TXIJASRDZSBOCU-MSOLQXFVSA-N	279.387	4.186	0	1	CIAF	
Cc1ccc(-c2csc3c2-n2cccc2C3=O)cc1	89456653	CJQBBRDLRCIWOR-UHFFFAOYSA-N	265.337	4.059	0	1	CIAF	
COc1ccc([C@@H]2CC[C@@H](c3ccccc3)O2)cc1OC	212989732	SMHFGWYBNDQVBK-HOTGVXAUSA-N	284.355	4.297	0	1	CIAF	
CN(C)c1ncc(/C=C/c2c(Cl)cccc2Cl)cn1	299831766	FHLMNEKMOBBVJE-VOTSOKGWSA-N	294.185	4.020	0	1	CIAF	
FC(F)(F)Oc1cc2nc(C3CCC3)[nH]c2cc1Cl	586883833	GYARTOVERXOXDS-UHFFFAOYSA-N	290.672	4.382	0	1	CIAF	
COc1cccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586884429	PTWWNRHNAAUGIA-JWXAPSBJSA-N	282.387	4.039	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3cc(Cl)ncc3[nH]2)c1	587161382	NENINOURENBPBN-WDEREUQCSA-N	287.725	4.022	0	1	CIAF	
CC/C=C\CCCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587404885	HEUAPGLJPJIRCK-WSNITJDQSA-N	287.403	4.438	0	1	CIAF	
CCC[C@H](C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587521851	DNBNAKIESRHCCP-YVEFUNNKSA-N	272.388	4.335	0	1	CIAF	
O=c1ccc2cc(-c3sccc3Cl)ccc2o1	1772600679	SUGHXFMEDPEVSG-UHFFFAOYSA-N	262.717	4.175	0	1	CIAF	
Fc1ccccc1[C@H]1SC2(CCNCC2)c2ccccc21	27870769	OXVLIVZDGUFAIM-KRWDZBQOSA-N	299.414	4.241	0	1	CIAF	
CC(C)(C)c1cccc([C@@H]2O[C@H]2c2ccc(C(=O)O)cc2)c1	34110897	MLYDRXAOQWKMFF-IRXDYDNUSA-N	296.366	4.495	0	1	CIAF	
CCC[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1	35090380	OICPVJMMZDEJMO-GJZGRUSLSA-N	251.801	4.366	0	1	CIAF	in-vivo
NC[C@H]1[C@H]2CC[C@H](C2)[C@H]1c1ccc(Cl)c(Cl)c1	36177460	MQWKAWWKBPNHLR-VKZHRDFRSA-N	270.203	4.082	0	1	CIAF	
COc1ccc(-c2cc(-c3ccc4[nH]ccc4c3)on2)cc1	95560866	GROHNVHKRDXIRA-UHFFFAOYSA-N	290.322	4.499	0	1	CIAF	
Cc1cc2oc(-c3ccc(N(C)C)cc3)cc(=O)c2cc1C	102894561	AOIJDEBCYGAOID-UHFFFAOYSA-N	293.366	4.143	0	1	CIAF	
CC(C)(C)Nc1nc(NCc2ccco2)c2ccccc2n1	169336099	VAEYFKUMSJCFFQ-UHFFFAOYSA-N	296.374	4.045	0	1	CIAF	
CCCC1(c2nc3cc4c(cc3[nH]2)OC(F)(F)O4)CCC1	586877661	JPEAHJFWVMKJHF-UHFFFAOYSA-N	294.301	4.106	0	1	CIAF	
Oc1c(-c2nc3ccc(Cl)cc3[nH]2)ccc2c1CCCC2	586898149	MPEBPGNJHBVZOA-UHFFFAOYSA-N	298.773	4.468	0	1	CIAF	
COc1cccc2nc(CSc3ccc(C)cc3C)[nH]c12	586965153	SAFAECXYMXPCQQ-UHFFFAOYSA-N	298.411	4.481	0	1	CIAF	
C[C@@H](Oc1ccccc1)c1cc2c3c(cccc3n1)CC2	587211026	BFEQIEIQSKQOIU-CYBMUJFWSA-N	275.351	4.473	0	1	CIAF	
COc1ccc(C)cc1-c1cc2c3c(cccc3n1)CC2	587214449	QFVVBXXVJBOBEB-UHFFFAOYSA-N	275.351	4.317	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)CCC1(CCCC1)C4)CC2	587215692	RQJBRXAOOPGYLX-UHFFFAOYSA-N	263.384	4.383	0	1	CIAF	
CCOC(=O)[C@@H](F)c1[nH]c2c(C)cc(Cl)cc2c1C	587624676	RDJKBXCLBHLDLY-NSHDSACASA-N	283.730	4.012	0	1	CIAF	
CC[C@@]12CCCN(CC[C@@H]3c4ccccc4N[C@H]3CC1)C2	2356604200	RJEPJJKXEUNHIR-NZSAHSFTSA-N	284.447	4.240	0	1	CIAF	
CCCCC[C@@H](C)NCc1cc(-c2ccccc2)n(C)n1	72141317	NRIWAEHQDWYGDI-OAHLLOKOSA-N	285.435	4.146	0	1	CIAF	
Clc1ccccc1-c1ccc2ncc(-c3ccoc3)n2n1	74385979	UDMSPWRBVDCYSV-UHFFFAOYSA-N	295.729	4.310	0	1	CIAF	
c1ccc2c(C3=NO[C@H]4CCCC[C@H]34)cccc2c1	95572572	HBWASEHQPCVFMD-HOTGVXAUSA-N	251.329	4.133	0	1	CIAF	
CCc1ccc(C(=O)N[C@H]2CCCC[C@@H]2C)cc1Cl	148356313	VOEUFBPQGTXBCC-NHYWBVRUSA-N	279.811	4.211	0	1	CIAF	
C[C@@H](CC(=O)O)CC(=O)c1ccc2oc3ccccc3c2c1	169321005	SHTVYDGUNFONHA-LLVKDONJSA-N	296.322	4.270	0	1	CIAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3c(C)ccc(C)c3[nH]2)cc1	586886119	DURRVDMVPUPCOU-RDTXWAMCSA-N	294.398	4.325	0	1	CIAF	
Cc1ccc2c3c(c4c(nc13)[C@@H](C)C4)-c1ccccc1C2=O	587100324	GKCCNIHYXSDWAD-NSHDSACASA-N	285.346	4.414	0	1	CIAF	
c1ccc(COCCc2cc3c4c(cccc4n2)CC3)cc1	587210983	ANYUFWMGGPZLLU-UHFFFAOYSA-N	289.378	4.093	0	1	CIAF	
Cc1ccc(C)c(Cc2nc3ccc(C(C)(C)C)nc3[nH]2)c1	587959209	MJVZJMUBAFCQHN-UHFFFAOYSA-N	293.414	4.463	0	1	CIAF	
COc1ccc(-c2nc[nH]c2-c2ccccc2Cl)cc1	653849266	FDPUNQPIAJKWCO-UHFFFAOYSA-N	284.746	4.406	0	1	CIAF	
CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CC[C@@H]1OC1(C)C	29317299	JPXKZDJYHSDUTH-USOZQPFJSA-N	280.408	4.036	0	1	CIAF	
CC(C)(C)c1ccc(C(=O)Nc2cccc3[nH]ncc23)cc1	1857603842	RPPVLONIDSASAJ-UHFFFAOYSA-N	293.370	4.113	0	1	CIAF	
CC(=O)O[C@@H]1CC[C@@]23C=C(C)C[C@]2(C)CC[C@@]1(C)C3	2356330662	NYXCFGQULICOMK-QZWWFDLISA-N	262.393	4.245	0	1	CIAF	
Cc1ccc(Nc2cc(C)c3c(=O)cccc-3[nH]2)cc1C	103792531	YVOGIPYLFAZUHG-UHFFFAOYSA-N	278.355	4.149	0	3	CIAF	
C[C@@H](O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12	13489976	CJSJNSBZZGUXSR-SNVBAGLBSA-N	289.737	4.476	0	1	CIAF	
CNC[C@H]1[C@@H](c2ccc3ccccc3c2)[C@H]2CC[C@@H]1C2	13553221	PORDAYLSLHLTRQ-LULLPPNCSA-N	265.400	4.189	0	1	CIAF	
Cc1cc(C)cc(Nc2nccc(-c3ccco3)n2)c1	26651632	UACRXLPLEKDALH-UHFFFAOYSA-N	265.316	4.097	0	1	CIAF	
CC[C@@H]1c2cc(O)ccc2[C@H]2CCc3cc(O)ccc3[C@@H]12	28261997	DXJULLAUSHKCJE-LSBZLQRGSA-N	280.367	4.419	0	1	CIAF	
O=C(O)c1cc(-c2ccccc2)cc(-c2ccccc2)c1O	28650437	SPFBHFOIBCICCP-UHFFFAOYSA-N	290.318	4.424	0	1	CIAF	
CN(C)[C@H]1CC[C@@H](c2c[nH]c3cc(Cl)ccc23)C1	38920565	ZCNBAFGOHQGOOL-PWSUYJOCSA-N	262.784	4.019	0	1	CIAF	
Nc1nc2ccccc2c2cc(Cc3ccccc3)oc12	96914093	DXDSPOSDCBIJLX-UHFFFAOYSA-N	274.323	4.154	0	1	CIAF	
COc1cccc(Oc2ccnc3ccsc23)c1	96937301	HFUWHCUZCRYFCH-UHFFFAOYSA-N	257.314	4.097	0	1	CIAF	
CCCCC1CCC(c2nc3ccc(C(N)=O)cc3[nH]2)CC1	586891671	SQYVCAMGVXAIHH-UHFFFAOYSA-N	299.418	4.126	0	1	CIAF	
Clc1ccc2nc(CCc3ccccc3Cl)[nH]c2n1	587059280	NMSYRGNFLIGJNE-UHFFFAOYSA-N	292.169	4.050	0	1	CIAF	
Cc1ccc2c3c(c4c(nc13)C[C@@H]4C)-c1ccccc1C2=O	587102295	ZYPFVYMKFKBBMB-NSHDSACASA-N	285.346	4.414	0	1	CIAF	
Clc1ncccc1-c1cc2c3c(cccc3n1)CC2	587209243	LNICYEQWJHXRQH-UHFFFAOYSA-N	266.731	4.049	0	1	CIAF	
CCOc1ccc(Cc2cc3c4c(cccc4n2)CC3)cc1	587212530	AZQHNCBLQNEGML-UHFFFAOYSA-N	289.378	4.323	0	1	CIAF	
CC(C)Oc1ncccc1-c1cc2c3c(cccc3n1)CC2	587213682	YYFAZZAGARVTQB-UHFFFAOYSA-N	290.366	4.183	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C[C@@H](C)c1ccccc1)O2	587405309	KJOTZCFSVUBGSA-HIFRSBDPSA-N	295.382	4.105	0	1	CIAF	
CC1(C)CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587525364	OJWSXRCNYBBLJI-IBGZPJMESA-N	284.399	4.480	0	1	CIAF	
COc1cccc([C@H](C)Cc2nc3ccc(C)cc3[nH]2)c1	587930033	FSAYLNBAZDOXMZ-CYBMUJFWSA-N	280.371	4.226	0	1	CIAF	
Cc1cscc1[C@@H]1c2ccc(F)cc2C[C@H]2CCCN12	963103004	UDEJSNJYNNRBEG-PBHICJAKSA-N	287.403	4.306	0	1	CIAF	
CCCC[C@@H](O)C=CC=CCCCCCCCC(=O)O	2356347247	LYNLAOQAEBXILC-MRXNPFEDSA-N	282.424	4.465	0	1	CIAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H]3CC[C@H](C)[C@@]2(CC3(C)C)[C@H]1C	2356727066	FZEDQUWDRAHGQW-CJBVPAPESA-N	264.409	4.037	0	1	CIAF	
c1ccc2c(c1)CSc1ccccc1[C@H]2n1ccnc1	4529060	JXOZAQMGCVRSGK-KRWDZBQOSA-N	278.380	4.127	0	1	CIAF	
O=C(O)c1ccccc1[C@@H]1CCCc2c1[nH]c1ccccc21	6004229	ZRWUYGOGEWMYLT-AWEZNQCLSA-N	291.350	4.334	0	1	CIAF	
CCCCc1nc(NCc2ccncc2)c2sccc2n1	13781395	IDXBSZYKVCPXDQ-UHFFFAOYSA-N	298.415	4.041	0	1	CIAF	
O[C@@H](c1ccc(OCc2ccccc2Cl)cc1)C1CC1	28527787	XFVXDNVRSQSPMZ-QGZVFWFLSA-N	288.774	4.362	0	1	CIAF	
COc1cccc2c(Oc3ccccc3C)ccnc12	45201819	HGEKWYHMURZJRL-UHFFFAOYSA-N	265.312	4.344	0	1	CIAF	
Fc1ccc(-c2cc(NCc3ccccc3)ncn2)c(F)c1	82160274	UTIKAHLJZWCFDU-UHFFFAOYSA-N	297.308	4.034	0	1	CIAF	
C[C@@H](Oc1ccc(F)c(F)c1)c1nc2ccc(F)cc2[nH]1	587152311	ZHRZKHBRKPXFFD-MRVPVSSYSA-N	292.260	4.120	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C[C@H](C)c1ccc(C)o1)O2	587403388	HOTYHDWSUUFSJI-AAEUAGOBSA-N	299.370	4.006	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cccc(C(C)C)c1)O2	587404659	GPWPZMKPYMMVQP-GOSISDBHSA-N	295.382	4.407	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2nc(Cl)c[nH]c-2n1	587967204	INXQAGNNNZWWSU-JXMROGBWSA-N	276.771	4.108	0	1	CIAF	
Cc1cncc(Cc2cc(-c3ccccc3)ns2)c1	1772586044	LOEFTDHJYBEJEP-UHFFFAOYSA-N	266.369	4.104	0	1	CIAF	
CCC[C@@H](O)C=CC=CCCCCCCCC(=O)O	2356543206	MMCGXPYQSCQHMN-OAHLLOKOSA-N	268.397	4.075	0	1	CIAF	
CCCN(CCC)C[C@H]1CCc2ccc3[nH]ccc3c2C1	13741777	KCNLBXIMJJIDHU-HNNXBMFYSA-N	284.447	4.395	0	1	CIAF	
CC(C)CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1	13833033	LTSPMOKQLPZJFG-QFBILLFUSA-N	289.463	4.428	0	1	CIAF	
CCN1CCC2=C(C1)[C@H](c1ccccc1)c1ccccc12	28262640	LYQPVRDVUUWPCK-HXUWFJFHSA-N	275.395	4.311	0	1	CIAF	
CCC[C@@H](O)/C=C\C=C/CCCCCCCC(=O)O	33831741	MMCGXPYQSCQHMN-JQEHYENTSA-N	268.397	4.075	0	1	CIAF	biogenic,in-vitro
c1ccc([C@@H]2CC(c3ccccn3)=NN2c2ccccc2)cc1	33977308	BEUBIHGFPBGDRO-FQEVSTJZSA-N	299.377	4.437	0	1	CIAF	
CC(C)C[C@H](C)C[C@H](C)C[C@@H](C)[C@H]1OC(=O)[C@@H]1C	38340136	CFHHQGFWTMEJQN-VQJWOFKYSA-N	254.414	4.283	0	1	CIAF	
O=C(NC1CCCC1)Oc1ccc(-c2ccccc2)cc1	95872152	LHUAOTBBZUHLHV-UHFFFAOYSA-N	281.355	4.385	0	1	CIAF	
Nc1ncnc2c1sc1c(-c3ccccc3)cccc12	169321616	DLNCAFOSOXOZCR-UHFFFAOYSA-N	277.352	4.094	0	1	CIAF	
O=[N+]([O-])c1ccc2[nH]nc(-c3cccc4ccccc34)c2c1	197931432	NZJALEIHUDTUQG-UHFFFAOYSA-N	289.294	4.291	0	1	CIAF	
COc1ccccc1-c1cc2cc(Cl)ccc2oc1=O	299822392	OPULSFCOTWRBKY-UHFFFAOYSA-N	286.714	4.122	0	1	CIAF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3c(F)cccc3[nH]2)n1	587080286	OLXACTQXSZHJRR-MRVPVSSYSA-N	292.745	4.190	0	1	CIAF	
C/C(=C/c1nc2ccc(CCO)cc2[nH]1)C1CCCCC1	587967913	NPUBIRXEDRJBGO-QBFSEMIESA-N	284.403	4.081	0	1	CIAF	
c1ccc(Nc2nccc3c(-c4ccccc4)[nH]nc23)cc1	1772628846	LDZJATKMWDQDJY-UHFFFAOYSA-N	286.338	4.369	0	1	CIAF	
Cc1cccc(C)c1Oc1c(F)c(F)nc(F)c1F	551544	RAHRUVUOJFNGIT-UHFFFAOYSA-N	271.213	4.047	0	3	CIAF	
COC(=O)c1c(N[C@@H](C)c2ccccc2)[nH]c2ccccc12	14978460	NSBJUWWCMJOGBD-LBPRGKRZSA-N	294.354	4.128	0	1	CIAF	
O=C1C=CC[C@H](c2cccc(Oc3ccccc3)c2)O1	40411269	CBGRCMDBELEPFI-MRXNPFEDSA-N	266.296	4.023	0	1	CIAF	
Fc1ccc(-c2nsc(-c3ccc(F)cc3)n2)cc1	73224157	CUKRDQMDVHUUPB-UHFFFAOYSA-N	274.295	4.150	0	1	CIAF	
O=C(/C=C\C=C\C=C\c1cccs1)N1C=CCCC1	238785674	PQZFVGYQXOZIIR-KKEKRRATSA-N	271.385	4.010	0	1	CIAF	
CC(C)=CCC[C@H](C)C[C@@H]1CC(=O)c2ccc(O)cc2O1	299841221	YQPJMXQVQXHRIS-DZGCQCFKSA-N	288.387	4.499	0	1	CIAF	
Oc1ccc(-c2nc3ccc4ncccc4c3[nH]2)c(Cl)c1	587055060	QSTRPXWEOGHENA-UHFFFAOYSA-N	295.729	4.137	0	1	CIAF	
C[C@@H](c1nc2cc3ccccc3cc2[nH]1)n1cc(Cl)cn1	587082525	RJSCAGPGJNRCPV-JTQLQIEISA-N	296.761	4.175	0	1	CIAF	
Fc1cc(F)cc(-c2cc3c4c(cccc4n2)CC3)c1	587212859	LOXXBYQFYPCZAF-UHFFFAOYSA-N	267.278	4.279	0	1	CIAF	
C[C@]1(c2ccccc2)Cc2nc3cccc4c3c(c2C1)CC4	587215424	NREYQLNSZPQGRI-OAQYLSRUSA-N	285.390	4.390	0	1	CIAF	
O=C(CCCCCc1ccccc1)c1nc2cccnc2o1	653773218	AHASUENEBIPXPP-UHFFFAOYSA-N	294.354	4.209	0	1	CIAF	
CC1(C)CCc2c(CCc3ccccc3)cc(O)cc2O1	1857545864	KBGDKCGCWQSTGX-UHFFFAOYSA-N	282.383	4.281	0	1	CIAF	
CCOP(=O)(OCC)[C@@H]1C[N@@]1[C@H](CC)c1ccccc1	1857622868	SJKZEXKYQGUZOT-OAGGEKHMSA-N	297.335	4.046	0	1	CIAF	
Oc1nc(-c2[nH]c3ccccc3c2Cl)nc2ccccc12	1857634438	IGXOPOXXEJZFEP-UHFFFAOYSA-N	295.729	4.137	0	1	CIAF	
CCC=CCC=CCC=CCC=CCC[C@H](O)[C@H](C)N	2356619262	YNNQTVPKSXTDCK-ROUUACIJSA-N	277.452	4.280	0	1	CIAF	
N=C(NCc1cccc(Cl)c1)c1ccccc1Cl	13487845	ORVZSVIGLZUOBT-UHFFFAOYSA-N	279.170	4.109	0	1	CIAF	
CC(C)[C@@](O)(c1ccc(-c2ccsc2)cc1)c1c[nH]cn1	29131217	XGZYHXGXBOJRPC-QGZVFWFLSA-N	298.411	4.030	0	1	CIAF	
Cc1nc2c(C/C=C\c3ccccc3)cccn2c1C	29408684	FYVIOHWRBZABAR-POHAHGRESA-N	262.356	4.207	0	1	CIAF	
CN(c1cc2c(c3c1ccn3C)[C@H]1CC[C@@H]2O1)C(C)(C)C	72136063	YGTRILJIJULMNL-LSDHHAIUSA-N	284.403	4.319	0	1	CIAF	
CCC(C)(C)c1ccc(-c2nc3ncc(F)cc3[nH]2)cc1	586881422	LKZXGRFUBHHVMB-UHFFFAOYSA-N	283.350	4.452	0	1	CIAF	
CC[C@@H](c1ccccc1)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587406640	SYYUNRCZGCZOIK-KSSFIOAISA-N	295.382	4.105	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H](C)CC(C)(C)C1)O2	587410188	YSLFMOIFIUGFBV-KPZWWZAWSA-N	287.403	4.127	0	1	CIAF	
CCN(CC)c1c(C)[nH]c2ccc(F)c(Cl)c12	587630873	RSAFMLJJCATBCO-UHFFFAOYSA-N	254.736	4.115	0	1	CIAF	
Cc1c(-c2cc(F)c(O)c(F)c2)[nH]c2cc(F)ccc12	587634419	YACTUKSCSLQZFW-UHFFFAOYSA-N	277.245	4.266	0	1	CIAF	
CC(=O)OC(C)(C)[C@@H]1CC[C@]2(C)C=CC=C(C)[C@@H]2C1	2356339961	CSOYZQWCIGODIW-VYDXJSESSA-N	262.393	4.267	0	1	CIAF	
Cc1cc2c(Nc3cc(F)ccc3C)ncnc2s1	224068	YEWFHQVVLSVSKI-UHFFFAOYSA-N	273.336	4.191	0	1	CIAF	
COc1cccc2c([C@@H]3[C@H](CC#N)C3(C)C)c(C)[nH]c12	5955870	CDGSZIIETZIYDA-WFASDCNBSA-N	268.360	4.138	0	1	CIAF	biogenic
CCCSC[C@@]1(C)Cc2c(C)c(N)c(C)c(C)c2O1	13652090	KRFHCHJXOHGIJQ-MRXNPFEDSA-N	279.449	4.031	0	1	CIAF	
Cc1c(C)c2ccc(OCCc3ccccc3)cc2oc1=O	13835560	HPHRYPTWOLJCAG-UHFFFAOYSA-N	294.350	4.031	0	1	CIAF	
CC1=CCC[C@@H]2[C@]1(C)CC[C@H](C)[C@@]2(C)CC(=O)O	37538985	DJBTYASBWMNWPQ-SJXGUFTOSA-N	250.382	4.260	0	1	CIAF	
CC1(C)CCCN(CCC[C@H]2CCCc3[nH]ccc32)C1	73199370	HZCJOMWKTCLDET-OAHLLOKOSA-N	274.452	4.337	0	1	CIAF	
CC(=O)CCCCCCCc1cc(=O)c2ccccc2n1C	95913915	DYKNXAYNNOPVDL-UHFFFAOYSA-N	299.414	4.011	0	1	CIAF	biogenic,in-vitro
CC[C@H]1OCCC[C@@H]1c1nc2cc(Cl)cc(F)c2[nH]1	586909922	GBGNGGBDMSOMGW-JOYOIKCWSA-N	282.746	4.028	0	1	CIAF	
Cc1nc(C2CC2)sc1-c1nc2cc(F)cc(F)c2[nH]1	587012140	OZAWUUSQNRYQAW-UHFFFAOYSA-N	291.326	4.150	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@@H]1C(C)C)O2	587404897	HGJYJUZAWYTNNO-RDTXWAMCSA-N	287.403	4.127	0	1	CIAF	
CC(C)(C)C1CC2(C1)c1ccc(F)cc1C[C@H]1CCCN12	963094960	BSNOOZSFOPHLMX-NLGTXKQRSA-N	287.422	4.498	0	1	CIAF	
Cc1ccc(COc2ccc3c(c2)[C@H](C(C)C)C(=O)N3)cc1	1857542149	IGKCPJYWZRJLHI-SFHVURJKSA-N	295.382	4.266	0	1	CIAF	
O=c1nc(C=Cc2ccc(Cl)cc2)oc2ccccc12	1857621619	KOEIWNUJWJSLHO-UHFFFAOYSA-N	283.714	4.012	0	1	CIAF	
COc1cc(-c2cc3c(O)cccc3o2)c(C)c(OC)c1C	13485088	TZBKBAHAEDHKJP-UHFFFAOYSA-N	298.338	4.439	0	1	CIAF	biogenic,in-vitro
CC(C)(C)c1cc([C@H]2CCOC2=O)cc(C(C)(C)C)c1O	27194962	KPTJMBHKWLYKMH-GFCCVEGCSA-N	290.403	4.018	0	1	CIAF	
CCCCc1ccc(-c2nc(C)c(C(=O)O)s2)cc1	41413240	MUXONYPZNHDSQN-UHFFFAOYSA-N	275.373	4.159	0	1	CIAF	
Oc1ccc(C[C@H]2CC(CCCc3ccccc3)=NO2)cc1	49073504	WKGNCMOECXFUMW-IBGZPJMESA-N	295.382	4.103	0	1	CIAF	
CCc1ccccc1C[C@H]1CCc2cc(OC)ccc2C1=O	64409152	KIPPVJIXXVROQE-QGZVFWFLSA-N	294.394	4.245	0	1	CIAF	
CC(/C=C/C(=O)O)=C\[C@@H](C)Oc1ccc(C(C)C)cc1	66100285	PTNGODXOBZIUBY-JWMBBIAGSA-N	274.360	4.164	0	1	CIAF	
C[C@@H]1[C@H](C(C)(C)O)CC[C@@]1(C)/C=C/c1ccc(O)cc1	82153074	LCKVCMDFSAGHIF-SZGRJYMISA-N	274.404	4.229	0	1	CIAF	
C[C@]12C[C@@H]3C=C[C@@H]1C[C@@H]1[C@@H](CC14CCCC4)[C@@](O)(C3)C2	85547657	RNHAXHSIBSSGFG-DWYCWXKBSA-N	272.432	4.310	0	1	CIAF	biogenic,in-vitro
O=C(CC1CCCCC1)c1cc(Oc2cccnc2)ccn1	96178167	BMOWDXZGRCBKRH-UHFFFAOYSA-N	296.370	4.422	0	1	CIAF	
O[C@@H](CC1CCCCC1)C[C@@H]1c2ccccc2-c2cncn21	205798060	VXLCRYSJAYJVGS-MAUKXSAKSA-N	296.414	4.174	0	1	CIAF	
CC1(C)C=Cc2c(ccc3[nH]c4ccc(C=O)cc4c23)O1	207901989	CRDPWFBUQAXUOR-UHFFFAOYSA-N	277.323	4.318	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3cc4cc(N)ccc4o3)nc2c1	587252536	YYNLMSFFNHDNLU-UHFFFAOYSA-N	281.290	4.006	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC(C)(C)CC1(C)C)O2	587405169	JMFKOLSSGIPQOS-GOSISDBHSA-N	287.403	4.127	0	1	CIAF	
O=C1C[C@H]([C@@H]2C[C@H]3CC[C@H]2C3)Oc2c1ccc1c2CCCC1	587520774	AURSCQHUPCLYPV-PYNVLSHCSA-N	296.410	4.335	0	1	CIAF	
CCOc1ccc(OCC)c(-c2nc3ccc(C)cc3[nH]2)c1	587778849	VMVJXGNHXGEIES-UHFFFAOYSA-N	296.370	4.336	0	1	CIAF	
CC[C@@H](O)[C@H]1CC=CCC=CCC=CCCCCC(=O)O1	2356664251	NTSLXGQBSLVZGL-IAGOWNOFSA-N	292.419	4.082	0	1	CIAF	
CCC[C@]1(CC)OC(=O)Nc2ccc(Cl)cc21	6381430	WNLMKHMJDVKHSL-ZDUSSCGKSA-N	253.729	4.308	0	1	CIAF	
CCC1=C[C@H]2Cc3nc4cc(F)ccc4c(N)c3[C@@H](C1)C2	13835511	XDJOJDHEYDJBLQ-NEPJUHHUSA-N	282.362	4.342	0	1	CIAF	
Oc1ccc2c(c1)C[C@@H](Nc1ccc(Cl)cc1)CC2	28865588	QQHMHXVFTLPAFO-HNNXBMFYSA-N	273.763	4.015	0	1	CIAF	
O=C(Nc1cccc(Cl)c1)c1ccc2cc(O)ccc2c1	299864349	MFQOIJVCKWQHQO-UHFFFAOYSA-N	297.741	4.451	0	1	CIAF	
CCc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1O	587215937	PPXCWONYQGMCIG-UHFFFAOYSA-N	275.351	4.268	0	1	CIAF	
COc1ccc2c(c1)C[C@@H](c1nc3cccc(C)c3[nH]1)CC2	587946176	KUTCLFOHVLVRQK-AWEZNQCLSA-N	292.382	4.152	0	1	CIAF	
CCCCCC=CCC=C[C@H](O)CC[C@H]1CCCC(=O)O1	2356555439	VLPHJTSSBQZBFD-DLBZAZTESA-N	294.435	4.306	0	1	CIAF	
Cc1ccc2nc(-c3ccco3)c(CC(C)(C)C)n2c1	72136839	LBJBQQTVKUXEDT-UHFFFAOYSA-N	268.360	4.491	0	3	CIAF	
CCCCSC1=N/C(=C\c2ccco2)C(Cl)=N1	6010009	WYDVYCQDNYOJNG-NTMALXAHSA-N	268.769	4.161	0	1	CIAF	
COC(=O)c1ccc(-c2cc(O)cc(C(C)(C)C)c2)cc1	13603860	NQKNYWRKCVDWQI-UHFFFAOYSA-N	284.355	4.143	0	1	CIAF	
CSCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1	13651938	YIVXWBDLMPGLPZ-INIZCTEOSA-N	280.433	4.154	0	1	CIAF	
c1ccc(CCN2CC[C@H]3c4ccccc4CC[C@H]3C2)cc1	26162099	DXALZRXMUCRVSF-PZJWPPBQSA-N	291.438	4.281	0	1	CIAF	
CC(C)[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C	28645683	SEYIQKOHINNOGC-CNRFMZSYSA-N	264.453	4.492	0	1	CIAF	
CCOC(=O)/C=C(C)/C=C/C[C@H](C)CC[C@@H]1OC1(C)C	29317304	JPXKZDJYHSDUTH-RHVVDBFZSA-N	280.408	4.036	0	1	CIAF	
Cc1cc2c(c(=S)[nH]1)C(=O)O/C2=C\c1ccc(C)s1	45496419	FMGKNYBAXBJVEP-WDZFZDKYSA-N	289.381	4.091	0	1	CIAF	
O=C(O)CCCCCC/C=C/CCCCCCC(=O)O	59229620	GMHMDWRXZOZTFA-OWOJBTEDSA-N	284.396	4.393	0	1	CIAF	
OCCCCC[C@H](O)c1ccc(-c2ccccc2)c(F)c1	64373060	SFOBAUZXGYYAMF-SFHVURJKSA-N	288.362	4.079	0	1	CIAF	
Cc1cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1F	586884119	NYCIXMXICFSNNN-RSLFNQERSA-N	284.378	4.478	0	1	CIAF	
CC(C)Oc1ccc2nc(-c3ccoc3C3CC3)[nH]c2c1	586901960	RDXVMXOESVGZFV-UHFFFAOYSA-N	282.343	4.488	0	1	CIAF	
Cc1nccc2[nH]c([C@H](C)SCc3ccccc3)nc12	586963666	PYSNTCOMDLOWHD-LBPRGKRZSA-N	283.400	4.261	0	1	CIAF	
Oc1cccc2[nH]c(-c3ccc(-c4nccs4)s3)nc12	587023076	DHZHJIPTHGTXAG-UHFFFAOYSA-N	299.380	4.121	0	1	CIAF	
Cc1ccc(/C=C\c2nc3ccccc3[nH]2)cc1F	587146281	HFGZGRQSFPZAGX-HJWRWDBZSA-N	252.292	4.181	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](C)(c1ccccc1)CC2=O	587491890	ZZRXSCAEOLIMMB-IBGZPJMESA-N	296.366	4.225	0	1	CIAF	
C[C@@]1(CC2CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587520672	BGQFEGZFUAPFDH-GOSISDBHSA-N	270.372	4.089	0	1	CIAF	
CCC1CC2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587525366	OLIUTRWOARNNHT-UHFFFAOYSA-N	270.372	4.089	0	1	CIAF	
CCc1ccc2nc(-c3ccc(OC)c(C)c3OC)[nH]c2c1	587788256	TXLMKXPHOYHDOD-UHFFFAOYSA-N	296.370	4.118	0	1	CIAF	
Cc1ccc2nc(CC3CCC(C)(C)CC3)[nH]c2n1	587959891	BPJCTYPZOZENRG-UHFFFAOYSA-N	257.381	4.025	0	1	CIAF	
COc1cccc(Nc2c(N)sc3ccccc23)c1	1857653184	NHDHUVDEZUIPNE-UHFFFAOYSA-N	270.357	4.236	0	1	CIAF	
CC(=O)O[C@@H]1C(C(C)C)=C2CC[C@@H](C)[C@H]2CC1(C)C	2356499409	CUSVAEBRYUBFQZ-DJSGYFEHSA-N	264.409	4.347	0	1	CIAF	
CC1=CC[C@@]2(C(C)=CC=C(Br)C2(C)C)[C@H](O)C1	2356743093	BILZFZSZRBQMON-UKRRQHHQSA-N	297.236	4.339	0	1	CIAF	
c1ccn2c(NC3CCCCC3)c(-c3ccncc3)nc2c1	417870	WICILCZAHVQGOB-UHFFFAOYSA-N	292.386	4.141	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2c(ccc3cc[nH]c23)C1	1651652	YPMUDXXNPCPBIN-INIZCTEOSA-N	270.420	4.147	0	1	CIAF	
O=C(O)Cc1cc(-c2ccccc2)cc2ccccc12	39212939	BIWYMOQZZQLKHL-UHFFFAOYSA-N	262.308	4.134	0	1	CIAF	
CCc1ccccc1[C@@H]1COC(c2c(F)cccc2F)=N1	103291617	KUADSRRCDRYGLX-HNNXBMFYSA-N	287.309	4.045	0	1	CIAF	
c1ccc2c(c1)[C@@H]1[C@H]3CCCC[C@@H]3[C@H]2[C@@H]2CCCCN12	169328993	QEJMRCZGZHIZSC-XFUTXVRSSA-N	267.416	4.499	0	1	CIAF	
C1=NC[C@H](C23C[C@H]4C[C@@H](CC(C5CCCCC5)(C4)C2)C3)N1	299849143	RWDZMLVHKGWOOC-JASNYYMHSA-N	286.463	4.153	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3	586886479	BYPZMERBEVJVED-GUYCJALGSA-N	254.377	4.345	0	1	CIAF	
FC(F)C(F)(F)c1nc2cc(Cl)cc(Cl)c2[nH]1	587089526	UEYCUNIRTNIEHJ-UHFFFAOYSA-N	287.043	4.227	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3cc(Cl)cnc3[nH]2)c1	587161383	NFNFNVPDABNMNA-NEPJUHHUSA-N	287.725	4.022	0	1	CIAF	
CCC(=O)OCC(C)=CCC[C@]1(C)O[C@@]2(C)C=C[C@H]1CC2	2356768168	MQJPOSCYXGJLPQ-SZMVWBNQSA-N	292.419	4.180	0	1	CIAF	
COc1cc(-c2cc3c(O)c(C)ccc3o2)c(C)c(O)c1C	13485090	RWBWMAOKPGSLMN-UHFFFAOYSA-N	298.338	4.445	0	1	CIAF	biogenic,in-vitro
CCc1cccc2c3c([nH]c12)[C@@](CC)(CC(=O)O)CCC3	26261480	ZZTDHTOLLTVHQT-GOSISDBHSA-N	285.387	4.189	0	1	CIAF	
C[C@]12N[C@H](Cc3cc4ccccc4cc31)c1ccccc12	28758105	QRSIWNJHPZDZQH-WOJBJXKFSA-N	271.363	4.304	0	1	CIAF	
c1ccc(-c2nc3n(c2-c2ccccc2)CCS3)cc1	39252448	LPJBOYDHVYYELT-UHFFFAOYSA-N	278.380	4.323	0	1	CIAF	
C[C@@H]1C=C[C@@H](C)N1Cc1coc(-c2ccccc2Cl)n1	72185466	SNPHHIJMCLRVBQ-VXGBXAGGSA-N	288.778	4.144	0	1	CIAF	
CCCCc1cccc(Nc2ccccc2C(=O)O)c1	221022168	GPMYWBOOEKNCGR-UHFFFAOYSA-N	269.344	4.471	0	1	CIAF	
Cc1cnc2[nH]c(-c3cc(Cl)nc4ccccc34)nc2c1	587084893	IQTZNWARVBBKHR-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
CCCCCC[C@@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587445931	QBKQTERPEGXQJH-RDTXWAMCSA-N	288.387	4.172	0	1	CIAF	
C/C(=C/c1nc2cc3nc(O)[nH]c3cc2[nH]1)C1CCCCC1	587967782	MMWWBEJFFICJDJ-YFHOEESVSA-N	296.374	4.128	0	1	CIAF	
Cc1nccn1Cc1ccc2c(c1)CCc1ccccc1N2	653829393	PDYLZSJQYVKUSG-UHFFFAOYSA-N	289.382	4.082	0	1	CIAF	
CC(C)(C)[N@@]1[C@@H](c2ccccc2)[C@@H]1C(=O)c1ccccc1	1857623998	YPGGUVZHSVAUCQ-QKLQHJQFSA-N	279.383	4.093	0	1	CIAF	
CCOc1ccc(Nc2cc(C)c3ccc(O)cc3n2)cc1	4961126	IDVWZXQWLICJMU-UHFFFAOYSA-N	294.354	4.391	0	1	CIAF	
CCN(CC)[C@H](C)CCCC(=O)Nc1c(C)cccc1C	27888193	IUJIUEISGLCKOC-MRXNPFEDSA-N	290.451	4.143	0	1	CIAF	
CC1(C)CCC[C@]2(C)[C@@H](/C=C/C(=O)O)[C@H]3CC[C@@H]2[C@H]31	28645598	GJJHTBCLJPYCHX-PWBGTMINSA-N	262.393	4.116	0	1	CIAF	
O=C1C[C@@H](c2cccc(O)c2)Oc2c1ccc1ccccc21	29127983	KUGDQDGPCBZWJX-SFHVURJKSA-N	290.318	4.252	0	1	CIAF	
CCCC(=O)Nc1c2c(nc3ccccc13)[C@H](C)CCC2	29315424	OCTAESQYJGYYBW-GFCCVEGCSA-N	282.387	4.413	0	1	CIAF	
Cn1c2c(c3cc(O)ccc31)CSc1ccccc1-2	34801479	BJVFIVCGBOFSNC-UHFFFAOYSA-N	267.353	4.157	0	1	CIAF	
Oc1cccn(Cc2ccc(-c3ccncc3)cc2)c1=S	95590092	DMRCMNDKMGYLTJ-UHFFFAOYSA-N	294.379	4.033	0	1	CIAF	
Cc1cc2[nH]c(/C=C\c3ccc(C)c(F)c3)nc2c(C)n1	587146454	MPRTUVUVZOOEOI-SREVYHEPSA-N	281.334	4.193	0	1	CIAF	
CC(C)c1[nH]c2ccc(F)c(Cl)c2c1-n1cccn1	587631968	NYTGSMAVDMOTRZ-UHFFFAOYSA-N	277.730	4.270	0	1	CIAF	
COc1cccc([C@H](C)Cc2nc3ccc(F)c(C)c3[nH]2)c1	587931971	PUVYRDZZIJOPMP-LLVKDONJSA-N	298.361	4.365	0	1	CIAF	
CCC[C@@H](c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(C)C	587955617	RFPFFIVZXXFGEV-SECBINFHSA-N	296.317	4.424	0	1	CIAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc(Cl)c(Cl)cc2[nH]1	587961943	HIMYLKPAKTYSGI-YUMQZZPRSA-N	297.185	4.027	0	1	CIAF	
COc1ccccc1O[P@](C)(=O)Nc1ccc(C)cc1	326122	MWVRTGQUNKKSTE-FQEVSTJZSA-N	291.287	4.317	0	1	CIAF	
CCCN(CCC)[C@H]1C=Cc2c(OC)cccc2[C@@H]1C	14953298	YNNTVNSZMGTKJL-YOEHRIQHSA-N	273.420	4.316	0	1	CIAF	in-vitro
COc1ccc(-c2[nH]c3cc(Cl)ccc3c2C=O)cc1	28651204	CAQWXFPWSCCRAU-UHFFFAOYSA-N	285.730	4.309	0	1	CIAF	
C[C@H]1CCCC[C@@]1(C(=N)c1ccccc1)N1CCCCC1	36294537	WQVNVQWNDYDQNG-QFBILLFUSA-N	284.447	4.489	0	1	CIAF	
CCCCNCc1cc2cccc(C)c2nc1Cl	66077537	AHTORQROGTVTDM-UHFFFAOYSA-N	262.784	4.086	0	1	CIAF	
CCc1ccc(-c2cc(NCc3ccccc3)ncn2)cc1	82160904	NHWQHEIPKMPEDF-UHFFFAOYSA-N	289.382	4.318	0	1	CIAF	
OCc1cccc(Nc2ccnc3cc(Cl)ccc23)c1	84728103	NXZNQCJTFIJYTL-UHFFFAOYSA-N	284.746	4.124	0	1	CIAF	
COc1ccc(-c2cnco2)cc1NCc1cccs1	96935286	XUPOFFBCWPOGAM-UHFFFAOYSA-N	286.356	4.024	0	1	CIAF	
FC(F)(F)Oc1ccccc1-c1ccc2[nH]ncc2c1	169329427	OARAWCIGFKPUOQ-UHFFFAOYSA-N	278.233	4.129	0	1	CIAF	
Fc1ccc2c(c1)O[C@H](c1ccccc1)C[C@H]2n1ccnc1	473136613	SSPWEARGNFZGMC-SJORKVTESA-N	294.329	4.135	0	1	CIAF	
CC(=O)c1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586884253	PDTMHHPUEVOKLD-XLPNERPQSA-N	294.398	4.233	0	1	CIAF	
CC[C@]1(C(C)C)CC(=O)c2ccc3c(c2O1)CCCC3	587521466	FSKOUTQNLCRXLD-GOSISDBHSA-N	272.388	4.335	0	1	CIAF	
CC1=C(C)C[C@@](C)([C@@H]2NCCc3ccc(O)cc32)CC1	963354742	ZHMHFWITQXUPKD-MSOLQXFVSA-N	271.404	4.106	0	1	CIAF	
Cc1cncc(Cc2csnc2-c2ccccc2)c1	1772642634	CSSLOACZKCDURJ-UHFFFAOYSA-N	266.369	4.104	0	1	CIAF	
CCC=CCC=CCC=CCCC=CC[C@H](O)[C@H](C)N	2356595672	PEVJDMWZXLRJSP-ROUUACIJSA-N	277.452	4.280	0	1	CIAF	
CN(C)CCc1c[nH]c2ccc(-c3ccsc3)cc12	22988	LFSZRZQJRBZNHZ-UHFFFAOYSA-N	270.401	4.001	0	1	CIAF	
O=C(CSc1cc(Cl)ccc1Cl)C(F)(F)F	13859417	FBHDJUOBGIMULR-UHFFFAOYSA-N	289.105	4.217	0	1	CIAF	
CCC(=O)[C@]12C(=O)[C@H](C)CC[C@H]1[C@H](C)C[C@@H]2C=C(C)C	15150407	MPZCKSXAXSTSKM-KAYRBKQESA-N	276.420	4.189	0	1	CIAF	
COc1ccc2[nH]c3c(c2c1)[C@H]1c2ccccc2[C@@H]1CC3	26575846	VAOJVDQDVKCVGN-KSSFIOAISA-N	275.351	4.352	0	1	CIAF	
CC(C)n1c2ccccc2c2c(F)c(N)c(F)cc21	27104169	JEBXSAQHIRNJIX-UHFFFAOYSA-N	260.287	4.236	0	1	CIAF	
CCc1c(C)nc2c(/C=C\c3ccccc3)cccn12	29411056	BMNIAULFHJGSQU-QXMHVHEDSA-N	262.356	4.376	0	1	CIAF	
O=C(c1ccccc1)c1csc(-c2ccccc2)n1	40834995	UKQBPDWLECSDEA-UHFFFAOYSA-N	265.337	4.041	0	1	CIAF	
CC(=O)Nc1ccc(/C=C/c2cc(F)cc(F)c2)cc1	42988921	CWESGWSKGFDCBP-NSCUHMNNSA-N	273.282	4.094	0	1	CIAF	
CC1=C[C@@H]2Cc3nc4oc(C)c(C)c4c(N)c3[C@H](C1)C2	45285654	DWHARBCKHSTAMC-NWDGAFQWSA-N	268.360	4.023	0	1	CIAF	
Cc1ccc2c3c(c4c(nc13)[C@@H]1C[C@@H]1C4)-c1ccccc1C2=O	587100806	OVWLXLLOTSOXID-IAQYHMDHSA-N	297.357	4.414	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](C)(C(C)(C)C)CC2=O	587487665	GDOTVVMLAWCPRX-QGZVFWFLSA-N	276.376	4.115	0	1	CIAF	
CC1=CN(CC(=O)c2ccc(Cl)c(Cl)c2)[CH]C=C1	2356849463	GDCRYAVUJSQQTO-UHFFFAOYSA-N	281.162	4.113	0	1	CIAF	
C[C@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@H]2C	13557154	KZUYEPBUFHNSDS-TXEJJXNPSA-N	292.378	4.393	0	1	CIAF	
CCCCCc1ccc(C(=O)N(C)c2cccnc2)cc1	29052406	NOLPMCFMEHRJFY-UHFFFAOYSA-N	282.387	4.091	0	1	CIAF	in-vivo
CCNC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C	29318360	BSURDEZWFDLQNC-OJROSNHMSA-N	265.441	4.478	0	1	CIAF	
Cc1ccc([C@@H]2CN(C)Cc3sc(Cl)cc32)cc1	38157550	AGFULRKIIVJPFC-ZDUSSCGKSA-N	277.820	4.287	0	1	CIAF	
COc1ccc2[nH]cc(CCc3c[nH]c4ccccc34)c2c1	299825564	MSBWMXCJFZUOMC-UHFFFAOYSA-N	290.366	4.443	0	1	CIAF	
CCc1ccc(-c2nc3nccc(Cl)c3[nH]2)cc1CC	586879178	JGODGWQFRHSZHI-UHFFFAOYSA-N	285.778	4.403	0	1	CIAF	
Clc1cnc2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1	586884570	RALGMKHFKAWTFH-LGXCGXJNSA-N	287.794	4.079	0	1	CIAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc(Cl)cc(F)c2[nH]1	586909921	GBGNGGBDMSOMGW-CABZTGNLSA-N	282.746	4.028	0	1	CIAF	
Fc1ccc(/C=C/c2nc3cc(F)c(F)cc3[nH]2)c(F)c1	587148652	JLYFOALWDBSDPT-DUXPYHPUSA-N	292.235	4.290	0	1	CIAF	
CC(C)(C)SCc1cc2c3c(cccc3n1)CC2	587217446	WJFLNMVYCVZRPC-UHFFFAOYSA-N	257.402	4.365	0	1	CIAF	
Cc1ncsc1C(=O)c1coc2ccc(Cl)cc12	587279207	OYCXBWYEZHMZMB-UHFFFAOYSA-N	277.732	4.082	0	1	CIAF	
Cc1cnc(Cl)c2[nH]c(CC3CCCCCC3)nc12	587961094	POJORKBZERQMEJ-UHFFFAOYSA-N	277.799	4.433	0	1	CIAF	
C=Cc1c(C)c(O)cc2c1CC[C@@H]1[C@@H](C)C(=O)CC[C@]21C	2356509704	YEGBZHQZRCFJIQ-PEELUZDISA-N	284.399	4.163	0	1	CIAF	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccccc1O	1320166	SJOXEWUZWQYCGL-ZENOOKHLSA-N	276.376	4.010	0	1	CIAF	
N=C(/C=C/c1ccccc1)NCc1ccccc1Cl	13487815	KXSNJVOJRWHHBK-ZHACJKMWSA-N	270.763	4.120	0	1	CIAF	
COc1ccc(/C=C\c2cc(F)c(F)c(F)c2)cc1F	13607890	AVJZUVPZSSJOSY-IHWYPQMZSA-N	282.236	4.422	0	1	CIAF	
CCCN1CCc2cccc3c2[C@@H]1Cc1cc(O)ccc1O3	13805122	JKQPZWDOWPWNQV-INIZCTEOSA-N	295.382	4.050	0	1	CIAF	
CC1=C[C@H]2Cc3nc4cc(C)ccc4c(N)c3[C@H](C1)C2	100833348	CPLWNEHDSYQUBC-CHWSQXEVSA-N	264.372	4.121	0	1	CIAF	
Cc1cc(C)c(-c2cc3c4c(cccc4n2)CC3)c(O)c1	587215078	AENGQMZGJHIERF-UHFFFAOYSA-N	275.351	4.323	0	1	CIAF	
CC1(C)CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524744	MTOXHBRHFVXUTJ-GOSISDBHSA-N	270.372	4.089	0	1	CIAF	
COc1cccc(C)c1-c1nc2c(C)ccc(C)c2[nH]1	587787507	WCQDQHCEHVUDHD-UHFFFAOYSA-N	266.344	4.164	0	1	CIAF	
CCCC=C[C@@]1(CC)C[C@@H](CC)C(=CC(=O)OCC)O1	2356815162	CPHKEEJUFQQMOO-PBHICJAKSA-N	280.408	4.385	0	1	CIAF	
CCc1c(Sc2cc(C)cc(C)c2)cc(=O)[nH]c1C	5886687	RTHOWUMMDRBMHX-UHFFFAOYSA-N	273.401	4.014	0	1	CIAF	
CCCN(CC(C)C)[C@@H]1CCc2ccc3[nH]ccc3c2C1	13741734	MWJQJAAIZHSGLU-MRXNPFEDSA-N	284.447	4.393	0	1	CIAF	
COc1ccc(CCCC2CCCCC2)cc1CCN	13864203	BPPADXBXONCLQT-UHFFFAOYSA-N	275.436	4.099	0	1	CIAF	
COc1cccc(-c2nc3c4ccccc4ccc3n2C)c1	27710035	VTDOLHADTILUPV-UHFFFAOYSA-N	288.350	4.402	0	1	CIAF	
FC(F)(F)c1csc(Nc2cc3ccccc3cn2)n1	66075460	WOTMEFVDLROKPV-UHFFFAOYSA-N	295.289	4.454	0	1	CIAF	
CC(=O)Oc1cc(O)c(C)cc1[C@@]1(C)CCCC1(C)C	85596627	MRRFVFQYCTXSSZ-QGZVFWFLSA-N	276.376	4.094	0	1	CIAF	
Clc1ccc2c(c1)[C@@H]1[C@@H](c3ccccc3)CN[C@@H]1CC2	96929836	YGVBSRWLELWASD-KZNAEPCWSA-N	283.802	4.125	0	1	CIAF	
COc1ccccc1[C@H]1N(c2ccccc2C)C(=O)C1(C)C	169324184	QRJIOAMXHCKEEA-QGZVFWFLSA-N	295.382	4.118	0	1	CIAF	
COc1ccc(Cl)c2c1CCC(CN1CCCCC1)=C2	169324705	JQUQWWUUXFUYKN-UHFFFAOYSA-N	291.822	4.164	0	1	CIAF	
CCO[C@H](c1ccc(Cl)cc1)[C@H](C)C1CCNCC1	169329761	KPBIBLBDUBEQTM-WBMJQRKESA-N	281.827	4.053	0	1	CIAF	
C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@@H]3CCC(=O)[C@]3(C)CC[C@H]12	255261978	RAJWOBJTTGJROA-JYMMPCKMSA-N	288.431	4.167	0	1	CIAF	
CCOCc1ccc(-c2nc3nc(C(C)(C)C)ccc3[nH]2)o1	586903162	MHSGQOFGVRROSN-UHFFFAOYSA-N	299.374	4.052	0	1	CIAF	
Cc1nccn1CCNc1ccccc1-c1cccc(F)c1	1772633910	CCAAOLQSKSASPI-UHFFFAOYSA-N	295.361	4.110	0	1	CIAF	
CCCC=CCCCCC=CC(=O)NCC(C)C	2356427684	JNPRQUIWDVDHIT-UHFFFAOYSA-N	251.414	4.232	0	1	CIAF	
CC(=O)CCC=C(C)C[C@@H]1C=C(CCC=C(C)C)C(=O)O1	2356575297	HPYAKDUQYJHSJJ-QGZVFWFLSA-N	290.403	4.290	0	1	CIAF	
Cc1ccc(C)c(CSc2nnc(-c3cccnc3)o2)c1	905507	RMMCKEVEQQHBQD-UHFFFAOYSA-N	297.383	4.041	0	3	CIAF	
O=C(O)CCCC/C=C(\c1cccnc1)c1ccccc1F	26749670	SFFLGVYZUHUTFR-OVCLIPMQSA-N	299.345	4.297	0	1	CIAF	
CCC1(CC)CCC2(CCN(CCCN(C)C)CC2)CC1	26815666	PJFNZNWVXHLIGH-UHFFFAOYSA-N	294.527	4.401	0	1	CIAF	
c1ccc(-c2nn(-c3ccccc3)c3c2CCCC3)cc1	27706000	QREZHCGVGKVZBI-UHFFFAOYSA-N	274.367	4.418	0	1	CIAF	
CCCn1c(-c2cccc(O)c2)c(C)c2cc(O)ccc21	29230730	OXDYHPVYEDBKIP-UHFFFAOYSA-N	281.355	4.438	0	1	CIAF	
CCCCCCc1cnc(N)n1CCCc1ccccc1	72106149	CDPDULNOYHBDRV-UHFFFAOYSA-N	285.435	4.221	0	1	CIAF	
Clc1ccc(/C=C2\CCN=C2c2cccnc2)cc1	103186218	CWASKDHMTJIDOV-JLHYYAGUSA-N	268.747	4.011	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2coc3ccccc23)C1	164821728	HGTGGWUXBQZEBH-MRXNPFEDSA-N	263.340	4.010	0	1	CIAF	
Cc1cccc2nc([C@@H]3SCCc4sccc43)[nH]c12	587036963	PUUNVGMOYLBPBY-CQSZACIVSA-N	286.425	4.312	0	1	CIAF	
CC/C=C/CCCC[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587404756	HEUAPGLJPJIRCK-NNTXTVRGSA-N	287.403	4.438	0	1	CIAF	
C[C@@H]1COC[C@]23CC[C@]2(O1)[C@H](C)[C@@H]1CC(C)(C)C[C@H]1C3	2356753518	FRBPVGRMDGELKN-ZTNNJZCJSA-N	278.436	4.033	0	1	CIAF	
CN(CC(=O)c1ccccc1)Cc1cccc2ccccc12	28247243	VXUIFGBIHFDHNC-UHFFFAOYSA-N	289.378	4.155	0	1	CIAF	
C[C@H]1CCCN1CCc1ccc(OCc2ccccc2)cc1	29130338	URXBXRUUVSTMJM-KRWDZBQOSA-N	295.426	4.292	0	1	CIAF	
CN[C@@H]1C[C@@H](c2ccc(F)c(Cl)c2)c2ccccc21	29482881	NNGORYSTVYQGRR-XJKSGUPXSA-N	275.754	4.275	0	1	CIAF	
O=C(CCCCc1ccc(F)cc1)C(F)(F)C(F)(F)F	96915440	CYKQFWIHPNUQJR-UHFFFAOYSA-N	298.226	4.305	0	1	CIAF	
CCCC1(c2nc3cc(-n4cccn4)c(F)cc3[nH]2)CCC1	586877546	CYVOTZHVDYDFQC-UHFFFAOYSA-N	298.365	4.110	0	1	CIAF	
Fc1ccc2c(c1)C[C@H](c1nc3cccc(Cl)c3[nH]1)O2	587174156	NIMRICALWDOQJV-CYBMUJFWSA-N	288.709	4.032	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccccc1C)CC2=O	587478300	FOSOHIQVQWIMEM-GOSISDBHSA-N	296.366	4.360	0	1	CIAF	
CCCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587522721	GPFLBRHITBNTGS-CQSZACIVSA-N	272.388	4.480	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2c(C)nccc2[nH]1	587952723	WEAAHZDDPRPYFW-WHOFXGATSA-N	287.407	4.313	0	1	CIAF	
Fc1cccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12	587960976	OYNRZLLWYULZRI-STQMWFEESA-N	266.319	4.048	0	1	CIAF	
C/C(=C\c1nc2ccc([C@@H](N)N=O)cc2[nH]1)C1CCCCC1	587968750	SNSFDRCUTDJQSA-KAMXEHQASA-N	298.390	4.270	0	1	CIAF	
Cc1ccccc1C(=O)Oc1cccc2c(O)cccc12	383772	OKRCZJVRAZDKKZ-UHFFFAOYSA-N	278.307	4.073	0	3	CIAF	
CC(=O)N1c2ccccc2C(C)(C)[C@H]2CC[C@@H](C)C[C@H]21	296550	BNLNIDMXFUKQJC-ISTRZQFTSA-N	271.404	4.136	0	1	CIAF	
CCCn1ncc2c1-c1c(C)sc(C)c1CCC2	13537776	NJGXPLCCNMCTEL-UHFFFAOYSA-N	260.406	4.127	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C)c3c2C1	13741721	BLMNALZUWKHXKM-INIZCTEOSA-N	284.447	4.456	0	1	CIAF	
C1=C(c2occc2-c2ccccc2)C2CCN1CC2	13766625	UECHFIXSINCEDW-UHFFFAOYSA-N	251.329	4.013	0	1	CIAF	
Cc1cccc([C@@H]2SC3(CCNCC3)c3ccccc32)c1	27874493	ZQOLDYCWUAXUPZ-SFHVURJKSA-N	295.451	4.410	0	1	CIAF	
CCc1ccc(-c2nc3ncc(Cl)cc3[nH]2)cc1CC	586879769	NKUZGWOJSUTPAH-UHFFFAOYSA-N	285.778	4.403	0	1	CIAF	
Cc1cc2[nH]c(/C=C/c3ccc(C)c(F)c3)nc2c(C)n1	587146455	MPRTUVUVZOOEOI-VOTSOKGWSA-N	281.334	4.193	0	1	CIAF	
Fc1cc(F)c2c(c1)Cc1c-2nc2cccc3c2c1CC3	587213402	RAKCBCUFYHLSLJ-UHFFFAOYSA-N	279.289	4.183	0	1	CIAF	
CC[C@@H](Oc1ccccc1)C(=O)c1coc2ccccc12	587280643	OSPGFVQYXVMUQA-MRXNPFEDSA-N	280.323	4.473	0	1	CIAF	
CCc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)[nH]1	587525043	LSMQQVBBKLJPIM-GOSISDBHSA-N	295.382	4.162	0	1	CIAF	
Cc1ccc(Oc2cc(C)ccc2CC(=O)O)c(Cl)c1	28766356	SAXXKWGWIMRENP-UHFFFAOYSA-N	290.746	4.376	0	1	CIAF	
CC1(C)Cc2c(Oc3ccccc3)cc(C=O)cc2O1	29467540	WFGGXVOYGLPKLO-UHFFFAOYSA-N	268.312	4.005	0	1	CIAF	
CCCC[C@@H]1c2cc(OC)c(Cl)cc2CCN1C	45284472	VYAPXFMCGMTZHX-CQSZACIVSA-N	267.800	4.068	0	1	CIAF	
COc1cc(O)c(C)c(-c2cc3ccccc3o2)c1	238789271	WAUDANOIWNJMSP-UHFFFAOYSA-N	254.285	4.122	0	1	CIAF	
Clc1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2n1	586885538	VWTKEAHPBKCXFO-YPIXOSSWSA-N	287.794	4.079	0	1	CIAF	
Cc1ccc(C)c2[nH]c([C@@](F)(Cl)C(F)(F)F)nc12	587089381	CHAJIVRMGPAYTI-JTQLQIEISA-N	280.652	4.103	0	1	CIAF	
Cc1cc2nc(/C=C/c3ccc(F)cc3F)[nH]c2cc1F	587147809	BNISXOKKZYCMPY-HWKANZROSA-N	288.272	4.459	0	1	CIAF	
Cc1c(-c2cc3c4c(cccc4n2)CC3)cnn1C(C)C	587210531	DCKMMHDDBBKXPR-UHFFFAOYSA-N	277.371	4.086	0	1	CIAF	
CC(C)COC1=Cc2nc3cccc4c3c(c2CC1)CC4	587211562	HIJPTJSTMNPMJY-UHFFFAOYSA-N	279.383	4.293	0	1	CIAF	
CCc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587407300	ZPOIHKMMAFANFK-IBGZPJMESA-N	295.382	4.020	0	1	CIAF	
C/C(=C/c1nc2cncc(C)c2[nH]1)C1CCCCC1	587966299	BSQWHOWOQCTLSN-FLIBITNWSA-N	255.365	4.250	0	1	CIAF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@@]21C=C(Cl)CCC1	963112895	XSTUCWRKMRYHBB-RDJZCZTQSA-N	291.797	4.348	0	1	CIAF	
C1CCC([C@@H](C[C@@H]2CCCCN2)C2CCOCC2)CC1	1772608874	OHDUXXMFTDYBHG-ZWKOTPCHSA-N	279.468	4.142	0	1	CIAF	
CCCCCC[C@H](O)C=CCCCCCCC(=O)O	2356512472	VCPKWAKPXRBLTL-HNNXBMFYSA-N	270.413	4.299	0	1	CIAF	
CCCC[C@@H](O)CC=CC=C[C@@H]1OCc2c(O)cccc21	2356744468	JLHHUZXPOAWQFO-KDOFPFPSSA-N	288.387	4.017	0	1	CIAF	
Fc1ccc(-c2ncn(C3CC3)c2-c2ccncc2)cc1	3815718	VXSHGJJXHHEQII-UHFFFAOYSA-N	279.318	4.086	0	1	CIAF	
N=C(N)Nc1c(C2CCCCC2)[nH]c2ccc(Cl)cc12	28713389	YULLJAYIOMBSGR-UHFFFAOYSA-N	290.798	4.174	0	1	CIAF	
Fc1cccc(F)c1C1=N[C@@H](c2ccccc2)CS1	103287804	NEJFHTRLHFADQX-CYBMUJFWSA-N	275.323	4.200	0	1	CIAF	
CSc1ccc2nc(-c3occ4c3CCC4)[nH]c2c1	586905329	LDSWCGVBAUCTKT-UHFFFAOYSA-N	270.357	4.034	0	1	CIAF	
Clc1cnc2[nH]c([C@@H]3Cc4ccccc4S3)nc2c1	587041244	ATDOANGXFVCCBO-LBPRGKRZSA-N	287.775	4.001	0	1	CIAF	
O=C(c1ccc(C(F)(F)F)nc1)c1coc2ccccc12	587281032	QGNQUFILGIFCDL-UHFFFAOYSA-N	291.228	4.078	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@H]1C(C)C)O2	587404893	HGJYJUZAWYTNNO-KSSFIOAISA-N	287.403	4.127	0	1	CIAF	
COc1ccc2nc(CC3CCC(C)(C)CC3)[nH]c2c1	587963937	WJNHCEYXJDQYDP-UHFFFAOYSA-N	272.392	4.330	0	1	CIAF	
CC[C@@H]1C[C@H]2C[C@H]3c4[nH]c5ccccc5c4C=CN(C2)[C@@H]13	2356572442	BFUVNQAOMRUOJS-AODNKKSCSA-N	278.399	4.356	0	1	CIAF	
CC(=O)OCC(C)=CCC[C@H](C)c1ccc(C)cc1	2356581133	MGCGLWILILAXQZ-HNNXBMFYSA-N	260.377	4.388	0	1	CIAF	
Cc1cccc(Nc2nccc(-c3ccsc3)n2)c1	26653762	WEMYNKVNBGJHIZ-UHFFFAOYSA-N	267.357	4.257	0	1	CIAF	
Brc1ccc([C@H]2CC[C@H]3CCCCN32)cc1	26725530	SFXCQSJOOZVVAX-ZIAGYGMSSA-N	280.209	4.139	0	1	CIAF	
CCCN[C@H]1Cc2ccccc2[C@@H](c2ccccc2)C1	27408179	XRJMFZBXMFXPTC-PKOBYXMFSA-N	265.400	4.133	0	1	CIAF	
CN[C@@H]1CC[C@@H](c2ccc(F)cc2)c2ccccc21	29316027	CTLHYRNHUKYGCI-WMLDXEAASA-N	255.336	4.012	0	1	CIAF	
CC(C)N1CSC[C@H]1COc1cccc2ccccc12	33752727	YQLRAZPWJDKDPF-OAHLLOKOSA-N	287.428	4.002	0	1	CIAF	
CN(C)c1ccc(C(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)cc1	64549042	KLTAZZXZTVKTAO-SJORKVTESA-N	299.801	4.392	0	1	CIAF	
Clc1cccc(-c2nnc3ccc(-c4ccoc4)cn23)c1	74387370	JJPCGONSHILWLO-UHFFFAOYSA-N	295.729	4.310	0	1	CIAF	
CC(=O)O[C@@H]1C/C=C(\C)CC[C@H]2[C@@H](/C=C/1C)C2(C)C	154533199	NHDCQMVLIJWKMN-FJLQWJKDSA-N	262.393	4.267	0	1	CIAF	
Fc1cccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586882772	BLBAVWYBGVGCBF-PXDYOCJYSA-N	270.351	4.170	0	1	CIAF	
Cc1cc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2cc1F	586897600	GKUDUHJHUZQXQQ-UHFFFAOYSA-N	296.345	4.262	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3csc([C@@H]4CCCO4)n3)nc2c1	587016067	FOWDXBIYBKOQLD-ZDUSSCGKSA-N	299.399	4.155	0	1	CIAF	
Cc1ccc(C)c2[nH]c(-c3csc([C@H]4CCCO4)n3)nc12	587016405	LDKQUMQIUDYLCK-GFCCVEGCSA-N	299.399	4.155	0	1	CIAF	
COc1ccc2nc(/C=C\c3ccc(C)c(F)c3)[nH]c2c1	587146700	SRRLXZGHKQAPQG-YVMONPNESA-N	282.318	4.189	0	1	CIAF	
O=C1C[C@@H]([C@H]2CC=CCC2)Oc2c1ccc1c2CCCC1	587527951	XXHGUWUPZCYMAW-KSSFIOAISA-N	282.383	4.256	0	1	CIAF	
Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)c1ccccn1	587626238	FDORFRMZGZZPCE-UHFFFAOYSA-N	284.746	4.064	0	1	CIAF	
CC(=O)c1c(-c2cccnc2)[nH]c2ccc(F)c(Cl)c12	587632092	FNATWBJSQYLJQG-UHFFFAOYSA-N	288.709	4.225	0	1	CIAF	
COC(=O)CCCCC[C@@H]1CC[C@@H]2[C@H](C1)[C@H]1[C@H]2[C@@H]2CC[C@@H]12	2356529354	CTNPJOXRHWPKLX-WWSJOFNNSA-N	290.447	4.428	0	1	CIAF	
CN1CCC[C@@H]1c1ccc(CCCc2ccccc2)nc1	28471202	LFHBFKJSAJMNAX-LJQANCHMSA-N	280.415	4.024	0	1	CIAF	
CC(C)=CCOc1cc(Nc2ncccn2)ccc1Cl	28567979	IZRYQXPDZHLEKL-UHFFFAOYSA-N	289.766	4.219	0	1	CIAF	
c1ccc([C@H](C2C[C@@H]3C[C@@H]3C2)N2CCCCC2)cc1	29334909	ZNUHCCMRLCJRTH-UJJTZGENSA-N	255.405	4.260	0	1	CIAF	
Cc1ccc2c(c1)CN(C)C[C@@H]2c1cccc(Cl)c1	33979880	ZXQHLFVRUPRIEJ-QGZVFWFLSA-N	271.791	4.226	0	1	CIAF	
CC(C)(C)c1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1	34401183	HRBWNPSPGFYOCQ-UHFFFAOYSA-N	294.350	4.463	0	1	CIAF	
CCOc1ccc(-c2cc(NC(CC)CC)ncn2)cc1	82160187	KSVVHJBNATWQMI-UHFFFAOYSA-N	285.391	4.143	0	1	CIAF	
O=Cc1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1	96900552	GKHZEXMYTPRFKV-UHFFFAOYSA-N	283.110	4.304	0	1	CIAF	in-vitro
Oc1cc(Cl)c(F)cc1-c1cc2c3c(cccc3n1)CC2	587210579	ROXMTGPBIWBODZ-UHFFFAOYSA-N	299.732	4.499	0	1	CIAF	
Cc1occc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587533351	QBGVQLSUFRPHNR-QGZVFWFLSA-N	282.339	4.173	0	1	CIAF	
C[C@@H]1[C@@H]2CC[C@@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@@]32CN1C	2356480642	LFOAPICTEBWXGA-RJGLBQMWSA-N	295.470	4.473	0	1	CIAF	
CC(C)CN(CCc1c[nH]c2ccccc12)CC(C)C	1999161	WMLQALOMNLJRCX-UHFFFAOYSA-N	272.436	4.324	0	1	CIAF	
CCCc1cc(-c2noc3cc(O)ccc23)c(CC)cc1O	13583562	XSWVYGHDSDATRA-UHFFFAOYSA-N	297.354	4.421	0	1	CIAF	
Oc1ccc2nc(-c3ccc(O)c(F)c3)cc(Cl)c2c1	28527889	BATCSWBRXVCEJI-UHFFFAOYSA-N	289.693	4.106	0	1	CIAF	
CC[C@H](C)CNc1nccc2[nH]c3ccccc3c12	40431030	YZWMTFORQSIEAP-NSHDSACASA-N	253.349	4.174	0	1	CIAF	
Cc1ccc(-c2[nH]c(N)nc2-c2ccc(Cl)cc2)cc1	66112247	PEWFHPXBBQQKBO-UHFFFAOYSA-N	283.762	4.288	0	1	CIAF	
CC(C)c1sc(Nc2cccc3cnccc23)nc1O	169720322	FCESAIMQCOIOFC-UHFFFAOYSA-N	285.372	4.264	0	1	CIAF	
CCC/C=C/c1cccc(NC(=O)c2ccccc2C)n1	299833908	OPOYJCCKZRJGGH-BJMVGYQFSA-N	280.371	4.456	0	1	CIAF	
Fc1cccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc12	587023566	MKUQNFVZBLGQSX-UHFFFAOYSA-N	295.342	4.493	0	1	CIAF	
FC(F)(F)c1cc2nc(C3(F)CCCCC3)[nH]c2cn1	587131638	AMVQMRMEXRUNED-UHFFFAOYSA-N	287.260	4.106	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3c(Cl)ccnc3[nH]2)c1	587162543	WSMAAVHAQTVCBH-WDEREUQCSA-N	287.725	4.022	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3ccc(Cl)nc3[nH]2)c1	587162721	YNPWQWKCZYLSBA-GHMZBOCLSA-N	287.725	4.022	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@H](C(C)C)C1)O2	587410228	YZSDBRQPCJLDPY-UGSOOPFHSA-N	287.403	4.127	0	1	CIAF	
C=Cn1ncc([C@H]2c3ccccc3C[C@H](C)N2CCC)c1C	963244917	XZTOWOLAZHRJQM-IFXJQAMLSA-N	295.430	4.038	0	1	CIAF	
O=C(CC(=O)c1ccccc1O)c1cc2ccccc2s1	1857582385	JYIKHSRWKLAYHR-UHFFFAOYSA-N	296.347	4.063	0	1	CIAF	
CC[C@@H]1OC(=O)CCCCC=CCC=CCC=CC[C@H]1O	2356489111	JTSYZNWZAZGCRT-SJORKVTESA-N	292.419	4.082	0	1	CIAF	
CCC[C@H](C)C=C(C)[C@H](OC(=O)CC)[C@H](C)C(=O)CC	2356648393	YTCLMGGWKSDFLX-QEORTHHSSA-N	282.424	4.306	0	1	CIAF	
Fc1ccc(-c2cncnc2)cc1-c1noc2ccccc12	206032228	NGEZCGHSTNCAGM-UHFFFAOYSA-N	291.285	4.091	0	3	CIAF	
C[C@@H](C(=O)O)c1ccc(-c2cccc(Cl)c2)c(F)c1	13672471	OZMQTRVMRBWMPL-SECBINFHSA-N	278.710	4.334	0	1	CIAF	
COc1ccc(-c2ncsc2-c2ccc(OC)cc2)cc1	29310810	UFMMPEWCEIBKJN-UHFFFAOYSA-N	297.379	4.494	0	1	CIAF	
CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCC(=O)C(C)C	29319642	FFBQPIIHSMESAB-PAAGOCNFSA-N	280.408	4.084	0	1	CIAF	
CC(C)=CCCOc1c2ccoc2cc2oc(=O)ccc12	59588046	VPKXKSQUKJKWGE-UHFFFAOYSA-N	284.311	4.274	0	1	CIAF	biogenic,in-vitro
CC(C)(C)c1cc(/C=C/c2cc(O)cc(O)c2)ccc1O	66258882	PXCSFGRGZBERID-SNAWJCMRSA-N	284.355	4.271	0	1	CIAF	
O=c1ccc2cc(-c3cccc(C(F)(F)F)c3)ccc2o1	72122817	GSIXGPWONSTSCY-UHFFFAOYSA-N	290.240	4.479	0	1	CIAF	
COc1c(F)cc(-c2nc3cc(C)cc(C)c3[nH]2)cc1F	587134247	CNLFFXXCHRVDPF-UHFFFAOYSA-N	288.297	4.134	0	1	CIAF	
Cc1c(Cl)ccc2nc(/C=C/c3ccc(N)cc3)[nH]c12	587251544	IJHGHVRTLAVARW-RUDMXATFSA-N	283.762	4.277	0	1	CIAF	
CCn1cc(-c2[nH]c3c(C)cc(Cl)cc3c2C)cn1	587626159	DKTYIVFSRGLIFJ-UHFFFAOYSA-N	273.767	4.322	0	1	CIAF	
NC(=O)c1cccc2c1Nc1ccccc1C21CCCCC1	621485743	JELBCRBYIMOTOQ-UHFFFAOYSA-N	292.382	4.093	0	1	CIAF	
CC(C)Cc1cc(O)c(-c2ccccc2)c(=O)n1C(C)C	653796394	IPABEQISQVJYBN-UHFFFAOYSA-N	285.387	4.000	0	1	CIAF	
C[C@]1(c2ccco2)NCCc2cccc(-c3ccccc3)c21	962663040	DPMFOIOGUBJKEI-HXUWFJFHSA-N	289.378	4.356	0	1	CIAF	
COc1ccc(CN[C@@H]2CCC23CCC(C)CC3)cc1	205708757	CZPBHRMHJHHUQM-ZCDVPAHGSA-N	273.420	4.144	0	3	CIAF	
CC(C)(OC(=O)C12CC3CC(CC(C3)C1)C2)c1ccncc1	3799397	NESWMMSOVUUTDH-UHFFFAOYSA-N	299.414	4.076	0	1	CIAF	
CC1=C[C@@H]2c3cccc4c3c(cn4C(C)C)C[C@H]2N(C)C1	13794022	WOCFAMZJXVPMCN-SJLPKXTDSA-N	280.415	4.122	0	1	CIAF	
C(=C/c1ccc(Cc2ccccc2)cc1)\CN1CCCC1	13805413	MRUPLPSMWVNVTB-RMKNXTFCSA-N	277.411	4.386	0	1	CIAF	
O=C(Nc1ccccc1Cl)Oc1ccc2cccnc2c1	27723566	QYCYWSDXNCVLSV-UHFFFAOYSA-N	298.729	4.499	0	1	CIAF	
C1=C(c2cncc(-c3ccccc3)c2)[C@@H]2CC[C@@H](CC1)N2	100034515	DXMUMJDAIAZCTE-MJGOQNOKSA-N	276.383	4.046	0	1	CIAF	
O=C1CCC[C@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1	586883634	DXMVNZSTHQYRJZ-QMMMGPOBSA-N	297.185	4.487	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H]1C[C@H]1CC3	587208739	YVLWQMXXCXYJPJ-BZNIZROVSA-N	297.357	4.496	0	1	CIAF	
CCCCCCc1c(C(=O)O)nc2cccc3c2c1CC3	587215884	WFNMNJNDQFRGIY-UHFFFAOYSA-N	283.371	4.154	0	1	CIAF	
C[C@@H]1C[C@@H]1[C@]1(C)NCCc2c(Cl)cc(Cl)cc21	963120565	KFNHSKWZKCCSAT-YKHWKNEFSA-N	270.203	4.010	0	1	CIAF	
C[C@@H]1COC[C@]23CC[C@]2(O1)[C@H](C)[C@@H]1CC(C)(C)C[C@@H]1C3	2356753517	FRBPVGRMDGELKN-QHNADIDASA-N	278.436	4.033	0	1	CIAF	
Clc1ccc(C2=NO[C@H](C3CCCCC3)C2)cc1	6512318	FHRULMOUJPPDEJ-HNNXBMFYSA-N	263.768	4.413	0	1	CIAF	
CN(C)CCS[C@H]1Cc2ccccc2Oc2ccccc21	27554629	KQAQPYPWZWQZDA-SFHVURJKSA-N	299.439	4.371	0	1	CIAF	
COC(=O)C1=C(c2cccc(Cl)c2Cl)[C@H]2CC[C@@H]1C2	28825713	VVUGHDDSABIECT-DTWKUNHWSA-N	297.181	4.350	0	1	CIAF	
O=C1CSc2ccc(Cl)cc2N1C1CCCCC1	103174417	ZBOFVADVGMDUJF-UHFFFAOYSA-N	281.808	4.111	0	1	CIAF	
CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)C[C@@H](C)C2	113430668	KLZHCUVZHUIBOR-NSHDSACASA-N	293.366	4.045	0	1	CIAF	
COc1ccc2c(c1)CCCN2c1cncc2ccccc12	473105271	RIBJHZZDVNRNRP-UHFFFAOYSA-N	290.366	4.328	0	1	CIAF	
Cc1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586883174	IKFNCDZPHVUCRA-WZTLGTBRSA-N	266.388	4.339	0	1	CIAF	
Cc1ccc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2c1C	587016037	DZUWFLZOGZQZTP-ZDUSSCGKSA-N	299.399	4.155	0	1	CIAF	
CCc1ccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2c1	587058563	XETOILUTXYLPEG-CQSZACIVSA-N	299.805	4.021	0	1	CIAF	
c1ccc([C@@H]2Cc3nc4cccc5c4c(c32)CC5)cc1	587216082	YRGKUYVKDYXYJH-HNNXBMFYSA-N	257.336	4.021	0	1	CIAF	
CCC[C@@]1(CC(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587443032	NXCSCFRDLOUZAM-KDOFPFPSSA-N	288.387	4.028	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H]1CC)CC2=O	587480360	JOYYXYLQEMLQPV-KPZWWZAWSA-N	288.387	4.259	0	1	CIAF	
Cc1[nH]c2ccc(F)c(Cl)c2c1CN1CCCCC1	587632143	PXLMRFYVFINXGN-UHFFFAOYSA-N	280.774	4.255	0	1	CIAF	
COCC1(c2nc(-c3ccc(F)c(F)c3)cs2)CCC1	587922225	NMFKUTGRNVJXAU-UHFFFAOYSA-N	295.354	4.156	0	1	CIAF	
Cc1c(F)ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12	587962726	ZLNCOYHNHQFOQX-KBPBESRZSA-N	280.346	4.357	0	1	CIAF	
CS[C@@H](C1=C(c2ccccc2)COC1=O)c1ccccc1	2356714847	LERHNLJFPVTCOI-QGZVFWFLSA-N	296.391	4.101	0	1	CIAF	
Oc1cccc([C@@H]2Oc3ccc(O)cc3[C@@H]3CCC[C@@H]32)c1	14972410	LMFHDCLCGCICJP-VKJFTORMSA-N	282.339	4.115	0	1	CIAF	
C/C(=C1\C=CC=N1)c1ccc(-c2[nH]ccc2Cl)o1	39129532	VWJRWXBCKCWRBQ-LUAWRHEFSA-N	258.708	4.300	0	1	CIAF	
COc1ccc2c(OC)c(Cc3ccccc3)c(C)nc2c1	64548427	GMVWJKYHQRYTGH-UHFFFAOYSA-N	293.366	4.151	0	1	CIAF	
CC(C)(C)c1ccc(-c2coc3cc(O)ccc3c2=O)cc1	85554930	SLSSQYSGYAVOAR-UHFFFAOYSA-N	294.350	4.463	0	1	CIAF	
Clc1cccc(-c2cncc([C@H]3C[C@@H]4CC[C@@H]3N4)c2)c1	100580168	NQAZAJCJFXHLDK-BBWFWOEESA-N	284.790	4.010	0	1	CIAF	
CC(C)[C@@H]1CC(O)=C(Sc2ccccc2Cl)C(=O)O1	299832631	KAFYDDORKSYMHA-NSHDSACASA-N	298.791	4.173	0	1	CIAF	
Cc1ccc(-c2nc3cc(C)c(F)cc3[nH]2)c(F)c1	587146249	FWHZPRLPKWWVPO-UHFFFAOYSA-N	258.271	4.125	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3cccc(F)c3[nH]2)c1F	587151760	IKVWVLJNIGBSAF-ZJUUUORDSA-N	288.272	4.251	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3cccc(F)c3[nH]2)c1	587161461	OHNDQTJKGJCGTJ-RYUDHWBXSA-N	270.282	4.112	0	1	CIAF	
Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)oc1C	587529809	DUSJRTLKLKTTBL-SFHVURJKSA-N	296.366	4.482	0	1	CIAF	
Cc1cc(C)cc(OCc2nc3ccc(F)c(C)c3[nH]2)c1	587565101	WEMNOFPBIFSVEU-UHFFFAOYSA-N	284.334	4.206	0	1	CIAF	
C/C=C(\C)[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587821001	SCDSXTNQVRESKT-ZLERBCLYSA-N	298.199	4.130	0	1	CIAF	
Cc1ccc(C(C)C)cc1OC(=O)NC1CCCC1	1772636140	RPCUBISWWVQZIS-UHFFFAOYSA-N	261.365	4.149	0	1	CIAF	
O=C1CCCc2c1c1ccccc1n2CCc1ccccc1	1772637949	LWNZKUWDEYKUNL-UHFFFAOYSA-N	289.378	4.403	0	1	CIAF	
Fc1ccccc1-c1nnc(-c2ccc3[nH]ccc3c2)s1	1911571502	GWCKKHQVDKCNBT-UHFFFAOYSA-N	295.342	4.493	0	1	CIAF	
CCCC[C@H](O)CC=CC=C[C@@H]1OCc2c(O)cccc21	2356744469	JLHHUZXPOAWQFO-KSSFIOAISA-N	288.387	4.017	0	1	CIAF	
COc1cccc(CN[C@@H]2CCC23CCC(C)CC3)c1	205708832	DIYTZCJEOULYOD-ZCDVPAHGSA-N	273.420	4.144	0	3	CIAF	
CNC[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1ccc2ccccc2c1	3994086	PORDAYLSLHLTRQ-NQYYFHDYSA-N	265.400	4.189	0	1	CIAF	
CC[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1	13682190	DZULEPZTNHLZTO-ZDUSSCGKSA-N	286.202	4.051	0	1	CIAF	
CCc1cc(CC)c(O)c(C(=O)c2ccc(Cl)cc2)c1	28760613	VLLNKKAPRKUUGX-UHFFFAOYSA-N	288.774	4.401	0	1	CIAF	
CCCCCCOc1cc(C)ccc1C(=O)CCN(C)C	43068640	LLHYRCMSGOIBAU-UHFFFAOYSA-N	291.435	4.089	0	1	CIAF	
c1cc(Cc2ccc(-c3ccsc3)cc2)ccn1	58581401	JZVKRZVTIHAZFG-UHFFFAOYSA-N	251.354	4.401	0	1	CIAF	in-vivo
CN(C)CC1(c2cccc(Cl)c2)CCCCC1	66098316	WWUXHADAODEZLF-UHFFFAOYSA-N	251.801	4.104	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@@H]3C[C@]34CCc3ccccc34)nc2c1	586884014	GBESEGSMGVUADJ-LIRRHRJNSA-N	292.357	4.382	0	1	CIAF	
Cc1cc2nc(-c3cnc(Cl)s3)[nH]c2cc1Cl	587022847	ABYHBDKMAZWPQC-UHFFFAOYSA-N	284.171	4.302	0	1	CIAF	
Fc1ccc2c(c1)-c1cc(n(-c3cc(F)ccc3F)n1)O2	587874306	UGWSTZBAXNBJHD-UHFFFAOYSA-N	288.228	4.062	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2c(Cl)ncnc2[nH]1	587966320	BVVAQNCYXWPQRG-YFHOEESVSA-N	276.771	4.156	0	1	CIAF	
Fc1ccc2c(c1)C[C@@H]1CCCN1[C@]21C=C(Cl)CCC1	963112890	XSTUCWRKMRYHBB-DOTOQJQBSA-N	291.797	4.348	0	1	CIAF	
Cc1cccc2oc(=S)n(Cc3ccccc3)c12	1772597287	AMKHRGYQLALIKU-UHFFFAOYSA-N	255.342	4.321	0	1	CIAF	
Cc1ccc([C@H](Oc2cccc(F)c2)C2CCNCC2)cc1	13530918	YOVHXDLAHXZQHW-IBGZPJMESA-N	299.389	4.254	0	1	CIAF	
CC[C@@H]1OC(=O)CCCC/C=C\C/C=C\C/C=C\C[C@@H]1O	14494737	JTSYZNWZAZGCRT-JPNWLXLMSA-N	292.419	4.082	0	1	CIAF	
CC(/C=C/C=C(\C)COc1ccc(F)cc1C)=C\C(=O)O	29563859	PMJNZLWSQZJNHJ-QPCGNHOSSA-N	290.334	4.046	0	1	CIAF	
COc1ccc2oc(/C=C/c3ccc(N)cc3)cc2c1	40950188	RTKWOUNYQOOKDK-QPJJXVBHSA-N	265.312	4.194	0	1	CIAF	
Cc1ccc(Cn2cc(/C=C/C(=O)O)c3ccccc32)cc1	84617352	WKAPTUOEFYHCOI-ZHACJKMWSA-N	291.350	4.096	0	1	CIAF	
CCC1=Nc2ccccc2C[C@@H](c2ccccc2)N1C	100883704	SSLWMUNNWHADKU-KRWDZBQOSA-N	264.372	4.356	0	1	CIAF	
CCCCC(=O)c1ccc(-n2cnc3ccccc32)s1	117618593	OOYKXUCSPOFKAJ-UHFFFAOYSA-N	284.384	4.460	0	1	CIAF	
Cc1cncc(-c2nc3cc(F)c(F)cc3n2C2CC2)c1C	204755856	JLDRKITYDXTPNW-UHFFFAOYSA-N	299.324	4.328	0	1	CIAF	
c1ccc2c(c1)[C@@H]1[C@@H]3CCCCN3[C@@H]2[C@@H]2CCCC[C@@H]12	253992092	QEJMRCZGZHIZSC-IQRFUGTFSA-N	267.416	4.499	0	1	CIAF	
Cc1cc(F)c2[nH]c(/C=C\c3ccc(F)cc3F)nc2c1	587151319	YIYOAFQNEBZMFJ-HYXAFXHYSA-N	288.272	4.459	0	1	CIAF	
Cc1nc(-c2cc3c4c(cccc4n2)CC3)sc1C	587358615	DLBHJGIJFQBOLT-UHFFFAOYSA-N	266.369	4.074	0	1	CIAF	
CC(C)=C[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587820088	OPTJBIPJCISTED-SKDRFNHKSA-N	298.199	4.130	0	1	CIAF	
Fc1cc(F)c2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc2c1	587961295	RAMYLNAJDBVBTN-AAEUAGOBSA-N	284.309	4.187	0	1	CIAF	
C/C(=C\c1nc2cc3nc(O)[nH]c3cc2[nH]1)C1CCCCC1	587967778	MMWWBEJFFICJDJ-JXMROGBWSA-N	296.374	4.128	0	1	CIAF	
COc1cccc2ccc(Nc3cc(Cl)ccn3)nc12	653724972	AZCYRMZNKNBJQM-UHFFFAOYSA-N	285.734	4.035	0	1	CIAF	
CCCCCCc1ccc(-c2cn(CC)c(=N)[nH]2)cc1	1857761869	HISBMIBTYNVKNY-UHFFFAOYSA-N	271.408	4.105	0	1	CIAF	
Fc1ccc([C@H](c2ccc3[nH]ccc3c2)n2ccnc2)cc1	28569882	QEIMYMUHXAWDPE-GOSISDBHSA-N	291.329	4.141	0	1	CIAF	
FC(F)(F)c1ccc([C@@H]2CC(c3ccoc3)=NO2)cc1	66075228	JZOHLRNNTGNKGA-ZDUSSCGKSA-N	281.233	4.164	0	1	CIAF	in-vivo
CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)[C@H](C)CC2	299818690	AJIRSMPRRGVXEY-LLVKDONJSA-N	293.366	4.045	0	1	CIAF	
Clc1nccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586884252	PDOXIZHJIVYRTP-ZSYFIWHWSA-N	287.794	4.079	0	1	CIAF	
COc1cccc(F)c1-c1cc2c3c(cccc3n1)CC2	587210344	PKFNWXUNTBOHDG-UHFFFAOYSA-N	279.314	4.148	0	1	CIAF	
O=C(c1coc2ccccc12)C1(Br)CCCC1	587280386	CGSJCJPRLWBCTR-UHFFFAOYSA-N	293.160	4.323	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H](C(C)(C)CC)CC2=O	587487515	FIKGCAPDXKUYHZ-OAHLLOKOSA-N	276.376	4.115	0	1	CIAF	
CN(Cc1cc(F)cc(F)c1F)C(=O)C1(C)CCCCC1	1772651035	OCPQFPCBYIDUNI-UHFFFAOYSA-N	299.336	4.033	0	1	CIAF	
CC[C@@H]1OC(=O)CCCCCCCC=CCC=CC[C@@H]1O	2356440526	FYQCXLILPFHHCJ-IRXDYDNUSA-N	294.435	4.306	0	1	CIAF	
CCC=CCC=CCC=CCCC=CC[C@H](O)[C@@H](C)N	2356595670	PEVJDMWZXLRJSP-MSOLQXFVSA-N	277.452	4.280	0	1	CIAF	
C[C@H]1C(=O)[C@H](C)[C@H](c2cccs2)N[C@H]1c1cccs1	6576674	MUTNIEJDQJDXMD-DMTCVQMQSA-N	291.441	4.037	0	1	CIAF	
C[C@@]1(c2ccccc2)CC(CCc2cccc(O)c2)=NO1	49071037	ABLNPWQGVUWBGR-SFHVURJKSA-N	281.355	4.017	0	1	CIAF	
CCC(=O)[C@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@H]2CC[C@H]1N2	100771923	CANHDSFHJWZGEY-MTNOOBJLSA-N	285.431	4.013	0	1	CIAF	
CC1(C)CCC[C@]2(C)c3c(O)cc(C=O)c(O)c3C=C[C@@H]12	238746829	OAACGCSNNKUCQV-KSSFIOAISA-N	286.371	4.021	0	1	CIAF	
CC1(C)N[C@@H]2C[C@]3(C=Nc4ccccc43)[C@]3(C)CC[C@H]1C[C@@H]23	257502399	OHXDSOCCYBBGAP-YFALUVIFSA-N	294.442	4.217	0	1	CIAF	
CCc1ccc(-c2nc3ncc(C)cc3[nH]2)cc1CC	586879843	SIDQOADRYHGCNB-UHFFFAOYSA-N	265.360	4.058	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cc(Br)cc(F)c2[nH]1	586887678	HEKPZTNBYPXRRQ-AMIZOPFISA-N	297.171	4.368	0	1	CIAF	
Fc1cccc2c1[C@H]([C@H]1CC=CCC1)N1CCC[C@@H]1C2	963086699	BWKWORGMHDUWBM-JOQOYGCGSA-N	271.379	4.244	0	1	CIAF	
Cc1[nH]c2cccc(C)c2c1Sc1cccc(C(=O)O)n1	1772638358	QAHSMPWCAIKAKO-UHFFFAOYSA-N	298.367	4.029	0	1	CIAF	
O=C(O)c1c(O)cccc1C=Cc1ccc2ccccc2c1	1857742097	NWPMAAFXGSRHJQ-UHFFFAOYSA-N	290.318	4.414	0	1	CIAF	
CC(=O)O[C@H](C)C(C)=C[C@@H]1C(C)=CCCC1(C)C	2356715838	TYUPZTIJMKMYHL-UKRRQHHQSA-N	250.382	4.267	0	1	CIAF	
C1=C(/C=C/c2ccccc2)N2CCCN=C2c2ccccc21	13555243	VOUSLDSFNNBAMY-VAWYXSNFSA-N	286.378	4.207	0	1	CIAF	
CC(C)(C)CC[C@]1(C(=O)c2cc3ccccc3[nH]2)CCNC1	58582486	GBLULAKVGYVWTB-IBGZPJMESA-N	298.430	4.157	0	1	CIAF	
CCN(CC)Cc1cccc2[nH]c3cc(OC)ccc3c12	103255939	YKIZLFFFHDCFQL-UHFFFAOYSA-N	282.387	4.172	0	1	CIAF	
COc1cc(CN=O)ccc1OCc1ccc(Cl)cc1	169688490	XFKOYDDSKXSDCN-UHFFFAOYSA-N	291.734	4.194	0	1	CIAF	
c1ccc(Sc2ccc3nc([C@@H]4CCOC4)[nH]c3c2)cc1	586912579	IFOUUKWQTNDIGV-GFCCVEGCSA-N	296.395	4.218	0	1	CIAF	
c1ccc([C@@H]2Cc3nc4cccc5c4c(c3C2)CC5)cc1	587215897	WLBFNJSZAKEPRX-HNNXBMFYSA-N	271.363	4.216	0	1	CIAF	
Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)Nc1cccnc1	587627330	SMUSDUDBMQFEKV-UHFFFAOYSA-N	299.761	4.085	0	1	CIAF	
CCOc1cc(-c2nc3cc(F)cc(F)c3[nH]2)ccc1C	587779225	YZGRPTVHGAUVIS-UHFFFAOYSA-N	288.297	4.215	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@@H]2c1ncc(C(C)C)s1	963016141	XNXVDGLGWAAFJK-ZDUSSCGKSA-N	292.473	4.180	0	1	CIAF	
COC(=O)C=C(C)CC[C@@]1(C)C(C)=CCC[C@@H]1C	2356522195	YYMPTLYVILCRSD-HOCLYGCPSA-N	250.382	4.268	0	1	CIAF	
CCc1cc(N[C@@H](C)c2cc3ccccc3o2)c(=O)[nH]c1C	5887448	ZMEAQQKTFJBXFQ-LBPRGKRZSA-N	296.370	4.165	0	1	CIAF	
O=c1c2ccccc2sn1-c1ccc2ccccc2c1	66112374	IJUXICAHHHJXOE-UHFFFAOYSA-N	277.348	4.205	0	1	CIAF	
COc1ccc(-n2c(-c3ccccc3)nc(C)c2C)cc1	103220669	MGZNYRSXWDLBKC-UHFFFAOYSA-N	278.355	4.165	0	1	CIAF	
CC(C)[C@@H]1CC[C@H]2CC3(C[C@@H](C)[C@]2(C)C1)OCCO3	103291599	AERFYYFWVNMLMU-WCVJEAGWSA-N	266.425	4.238	0	1	CIAF	
CC/C=C/c1cc(C)ccc1/C=C/CCCC(N)=O	238772500	DUTJXTWHSNFZLA-HNJDCKIISA-N	257.377	4.087	0	1	CIAF	
Clc1ccnc2[nH]c(CSCc3ccsc3)nc12	587027966	VGJFPHNNGMFBTH-UHFFFAOYSA-N	295.820	4.106	0	1	CIAF	
Oc1ccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2c1	587074061	QGLMWMIKGZKBSX-UHFFFAOYSA-N	298.773	4.196	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCCCCCCC1)O2	587409527	WJESIJMMUCADEH-UHFFFAOYSA-N	287.403	4.416	0	1	CIAF	
Cc1nc(N(C)c2ccc(Cl)cc2)c(C)c(C)c1O	1772614992	LNRPFXGBCFKYDU-UHFFFAOYSA-N	276.767	4.134	0	1	CIAF	
O[C@H](c1cccs1)c1cc2ccccc2nc1Cl	1857556508	GCSPPESXDKZVCM-ZDUSSCGKSA-N	275.760	4.031	0	1	CIAF	
O=C(CCc1ccc(-c2cccc(F)c2)cc1)N1CCCC1	1857572253	NFOGOSDSYZEKLW-UHFFFAOYSA-N	297.373	4.048	0	1	CIAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C)[C@@]2(CC3(C)C)[C@H]1C	2356727067	FZEDQUWDRAHGQW-JJNHKMKCSA-N	264.409	4.037	0	1	CIAF	
c1ccc(CN2[C@H]3CC[C@@H]2c2c([nH]c4ccccc24)C3)cc1	12356047	PQZAXDIYQMDNRT-HNAYVOBHSA-N	288.394	4.430	0	1	CIAF	
C[C@H](CCN(C)C)c1ccc(-c2ccccc2)cc1	28642084	CNPHYPDTPHMJKH-OAHLLOKOSA-N	253.389	4.409	0	1	CIAF	
C/C=C1/CN(C)[C@@H]2Cc3c([nH]c4ccccc34)CC[C@@H]1[C@@H]2C	38792134	IXXKGILOHWFLII-WASXRUECSA-N	294.442	4.169	0	1	CIAF	in-vitro
Cc1[nH]c(C)c(-c2cc3ccccc3o2)c(=O)c1Cl	45186593	HUCXLHTWGSADJZ-UHFFFAOYSA-N	273.719	4.058	0	1	CIAF	
Cc1ccc(C(=O)c2c(CC(C)(C)C)csc2N)cc1	103229449	IAEKHDADZWMDJX-UHFFFAOYSA-N	287.428	4.458	0	1	CIAF	
Cc1ccc(-c2cc([C@H]3C[C@H]4CC[C@H]3N4)cnc2Cl)cc1	253637914	GEQUKLIRKGTQOY-BFYDXBDKSA-N	298.817	4.318	0	1	CIAF	
COc1cc2nc(/C=C/c3ccsc3)[nH]c2cc1Cl	587025376	JJPWLSVXJPZZTH-NSCUHMNNSA-N	290.775	4.457	0	1	CIAF	
CCOc1c(OC)cccc1C(=O)c1coc2ccccc12	587280340	ATHPFXYXPVPQOG-UHFFFAOYSA-N	296.322	4.071	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cc(C)ccc1C)O2	587405777	NACONTDOZVDBQM-IBGZPJMESA-N	295.382	4.075	0	1	CIAF	
Cc1c(F)ccc2c1[C@]1(CCCC(C)(C)C1)NCC2	962142051	DUVFULRHVGPELR-QGZVFWFLSA-N	261.384	4.075	0	1	CIAF	
CC(C)CCNC(=O)C=CC=CC=Cc1cccs1	2356467090	CDHCPJUXYQLWFD-UHFFFAOYSA-N	275.417	4.036	0	1	CIAF	
CCC=CC[C@H]1C(=O)CC[C@H]1CCCCCC(=O)OC	2356538585	JVVKRRUQASADLV-HUUCEWRRSA-N	280.408	4.062	0	1	CIAF	
CC=Cc1ccc2oc(-c3c(O)cc(O)cc3O)cc2c1	2356628431	SXPAJVVJLHSKEO-UHFFFAOYSA-N	282.295	4.250	0	1	CIAF	
Cc1cc(O)c([C@H](C)CCCC(C)(C)O)cc1Cl	2356643876	JXSKGYZXAKXXPS-SNVBAGLBSA-N	270.800	4.399	0	1	CIAF	
c1ccc2sc(CC[C@H]3CN4CCC3CC4)cc2c1	2959	MBQTZDNDJHEQDS-HNNXBMFYSA-N	271.429	4.176	0	1	CIAF	
O=C(CCC[C@H]1Cc2ccccc2C1=O)c1ccccc1	1646116	GKRCZYKKRCJCON-INIZCTEOSA-N	278.351	4.095	0	1	CIAF	
CCCN(CCC)[C@@H]1C[C@@H]1c1ccccc1Br	13755476	ACQHMFVIQVCMBR-UKRRQHHQSA-N	296.252	4.427	0	1	CIAF	
CC(C)=CCN1CCn2c(=S)[nH]c3cccc(c32)[C@H]1C	26259451	JOJGWEOPDIEOCI-GFCCVEGCSA-N	287.432	4.042	0	1	CIAF	
Clc1ccc(Sc2ccnc(-c3ccccn3)n2)cc1	38156547	GJICJCYMPFHBPO-UHFFFAOYSA-N	299.786	4.343	0	1	CIAF	in-vivo
Fc1ccc(-n2cc(Cn3ccnc3)c3ccccc32)cc1	49068698	LRCVSYHISIBJSF-UHFFFAOYSA-N	291.329	4.014	0	1	CIAF	
FC(F)(c1ccccc1)C(F)(F)c1cccc2c1CNC2	60222835	GVGXKYDWLSPRNZ-UHFFFAOYSA-N	295.279	4.174	0	1	CIAF	
CN1CCC(c2ccccc2Cc2ccccc2)CC1	141611713	KYJZUHCMEFNTKA-UHFFFAOYSA-N	265.400	4.087	0	1	CIAF	
Cc1ccc2ccccc2c1-c1nc2cnc(Cl)[nH]c-2n1	586883858	OLJUWULZAWLBQD-UHFFFAOYSA-N	294.745	4.087	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2cc(Br)cc(F)c2[nH]1	586887681	HEKPZTNBYPXRRQ-SDBXPKJASA-N	297.171	4.368	0	1	CIAF	
Cc1cc2nc(-c3cc4c(s3)CC[C@@H](C)C4)[nH]c2c(C)n1	587034136	PJTTYKHIDUWYOC-SECBINFHSA-N	297.427	4.428	0	1	CIAF	
COc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587214853	VWBIQCLEWVNDMP-UHFFFAOYSA-N	261.324	4.009	0	1	CIAF	
Cc1[nH]c2cc(Cl)c(F)cc2c1N1CCCCC1	587632363	VJLJTEKOVZYZDH-UHFFFAOYSA-N	266.747	4.259	0	1	CIAF	
CC(C)=C[C@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587820087	OPTJBIPJCISTED-JOYOIKCWSA-N	298.199	4.130	0	1	CIAF	
Cc1ccccc1-c1c[nH]c([C@@H](O)c2cccc(C)c2C)n1	61903402	FGRNBUSUGHKRLV-SFHVURJKSA-N	292.382	4.084	0	3	CIAF	
CCOC(=O)Oc1ccc2[nH]c3c(C)cc(N)c(C)c3c2c1	1633360	RRVZCEZDWWGADN-UHFFFAOYSA-N	298.342	4.055	0	1	CIAF	
Cc1cccc(N2CC[C@](C)(c3ccccc3)OC2=O)c1	72116802	YPCOLEPFZYAVIO-GOSISDBHSA-N	281.355	4.257	0	1	CIAF	
Clc1cccc(N(Cc2ccccc2)Cc2cnc[nH]2)c1	96177483	NPNKIZMOZUHLDB-UHFFFAOYSA-N	297.789	4.270	0	1	CIAF	
CC(C)[C@@]1(C)Cc2nc3cccc4c3c(c2C1)CC4	587215538	QBSQXOOHWOTESE-GOSISDBHSA-N	251.373	4.094	0	1	CIAF	
Cc1ccc(-c2cc3c4c(cccc4n2)CC3)c(O)c1C	587215745	MEBFZXQYVNLORI-UHFFFAOYSA-N	275.351	4.323	0	1	CIAF	
Cc1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1	587529446	CGWWDGPMXYXIED-KRWDZBQOSA-N	282.339	4.173	0	1	CIAF	
Cc1cnc2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc2c1	587967480	OCMGOASSSQOFEI-UHFFFAOYSA-N	279.387	4.106	0	1	CIAF	
c1ccc(C[n+]2ccc3ccnc4c3c2-c2ccccc2-4)cc1	1772579920	WDFIEWWNAUMWFE-UHFFFAOYSA-N	295.365	4.218	0	1	CIAF	
COc1cc2c(cc1O)C=C[C@@](C)(CCC=C(C)C)O2	3788563	NBMKVODYFGDQKZ-QGZVFWFLSA-N	274.360	4.312	0	1	CIAF	biogenic
COc1ccc2[nH]c(Cc3cc4ccccc4[nH]3)cc2c1	13703793	OBQMSVPFIAYPQJ-UHFFFAOYSA-N	276.339	4.249	0	1	CIAF	
CC(=O)c1oc2cc(-c3ccccc3)cc(O)c2c1C	27088272	NHDNFQZRBHSCEJ-UHFFFAOYSA-N	266.296	4.316	0	1	CIAF	
Oc1ccc([C@H]2Oc3cc(O)ccc3[C@H]3CCC[C@H]32)cc1	28821982	LMUNODOQEZZWLA-QGPMSJSTSA-N	282.339	4.115	0	1	CIAF	
COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)[C@@H]2CC[C@H]1C2	28825710	FGRCKQKQPFBUSG-BDAKNGLRSA-N	297.181	4.350	0	1	CIAF	
CC1(C)OC(=O)C[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@@H]21)C3	34985957	LQYWOHZDBYDATA-CTMNZFAUSA-N	288.431	4.491	0	1	CIAF	
CC(C)CCC[C@H](C)CCc1cc(O)ccc1O	40829611	BQIIWUDZCOLYDK-ZDUSSCGKSA-N	250.382	4.493	0	1	CIAF	
C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2Cc1ccccc1	100719736	QAAXWTHVNTVMCJ-TYCQWZJGSA-N	291.438	4.411	0	1	CIAF	
C[C@@H]1Nc2cc(-c3cc(F)cc(C#N)c3)ccc2S1	207689491	DUFLWBPOXGXKEK-SECBINFHSA-N	270.332	4.228	0	1	CIAF	in-vitro
CC[C@@]1(C)C[C@H]1c1nc2cc(Cl)cc(F)c2[nH]1	586886030	BAHZKNJVOAYBCU-SDBXPKJASA-N	252.720	4.259	0	1	CIAF	
O=C1c2ccccc2-c2cc(C(F)(F)F)nc3cccc1c23	587104699	WJJZEJOERFRQAZ-UHFFFAOYSA-N	299.251	4.465	0	1	CIAF	
OCc1ccc(F)c(-c2nc3cc4ccccc4cc3[nH]2)c1	587140237	JYBSJIFGHWWUPB-UHFFFAOYSA-N	292.313	4.015	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H]1C[C@H]1CC3	587208736	YVLWQMXXCXYJPJ-BDJLRTHQSA-N	297.357	4.496	0	1	CIAF	
Cc1c([C@H](C)CN(C)C)[nH]c2c(C)cc(Cl)cc12	587624527	LFAKYAKTZGJEPL-SNVBAGLBSA-N	264.800	4.103	0	1	CIAF	
Cc1ccc(CN2CCCc3[nH]c4ccccc4c3C2)cc1	1857558630	PZBBWHHHPBIMCF-UHFFFAOYSA-N	290.410	4.425	0	1	CIAF	
c1ccc2c(c1)ccn2CCc1c[nH]c2ccccc12	1638132	QTHJXQCOLGYAGN-UHFFFAOYSA-N	260.340	4.365	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2ccc3cc[nH]c3c2C1	13738691	MCMMNBMKDJGGIV-INIZCTEOSA-N	270.420	4.147	0	1	CIAF	
CCCC(=O)Nc1ccc(Oc2cccc3c2CCO3)cc1	25974484	IVXKPASXFDBZFP-UHFFFAOYSA-N	297.354	4.152	0	1	CIAF	
c1ccc(CNc2cc(-c3cccnc3)cs2)cc1	28712383	QCHVDCFEQVSQCF-UHFFFAOYSA-N	266.369	4.422	0	1	CIAF	
Cn1ccc2c(N3CCCCC3)cc3c(c21)[C@@H]1CC[C@@H]3O1	102914319	WDEXBFCRLFPYHS-HOTGVXAUSA-N	282.387	4.075	0	1	CIAF	
COc1ccccc1[C@H]1N(c2cccc(C)c2)C(=O)C1(C)C	169320900	WPDWNDHMTMOTGZ-QGZVFWFLSA-N	295.382	4.118	0	1	CIAF	
COc1ccc2nc(/C=C/c3ccc(F)cc3F)[nH]c2c1	587151059	PQRBUPXMIOSBOS-XVNBXDOJSA-N	286.281	4.020	0	1	CIAF	
C[C@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O	587208510	XLDGTQIZOUBYOJ-JTQLQIEISA-N	271.319	4.106	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(C(C)(C)NC(C)=O)c2c1	587641530	GXLBUHFYZUGLAL-LLVKDONJSA-N	286.419	4.361	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cnccc2[nH]1	587952454	QWMBKMCDXFOGSG-ZOWXZIJZSA-N	273.380	4.004	0	1	CIAF	
COc1c(O)c(CC=C(C)C)cc2c1CCC(C)(C)O2	13460387	IBALDBJHPGKLDF-UHFFFAOYSA-N	276.376	4.013	0	1	CIAF	
Cc1cc(O)c2cccc(-c3nc4ccc(O)cc4o3)c2c1	13583589	JBIMYQPMDQEGTO-UHFFFAOYSA-N	291.306	4.368	0	1	CIAF	
Cc1ccccc1Nc1nnc(SCc2ccccc2)[nH]1	14964062	HSTMOEDERLQUGN-UHFFFAOYSA-N	296.399	4.149	0	1	CIAF	
Cc1cc(CCCCN)sc1CCCCCCCCN	28652752	HBEIEFABHUEGEE-UHFFFAOYSA-N	296.524	4.180	0	1	CIAF	
CN[C@@H]1C[C@H](c2cccc(Cl)c2)c2ccccc21	29482433	LFVQOISBPQNAAM-HZPDHXFCSA-N	257.764	4.136	0	1	CIAF	
O=C(Nn1c2ccccc2c2ccccc21)c1ccccc1	45350691	JXAKJRCLFWFYFT-UHFFFAOYSA-N	286.334	4.178	0	1	CIAF	
CC(C)(C)C(=O)N1CC[C@H]2C[C@@H]1c1cc(Cl)ccc12	61942360	HNYSZODKFBNQGQ-IINYFYTJSA-N	277.795	4.147	0	1	CIAF	
Fc1ccc([C@@H]2C[C@@H]3CC[C@H](N3)[C@H]2c2ccc(F)cc2)cc1	169371636	JUAYCSTYVACFDD-VJANTYMQSA-N	299.364	4.357	0	1	CIAF	
CCC[C@@H]1[C@H]2[C@@H](F)C[C@H](C[C@H]1c1ccc(F)cc1)N2C	253670552	IADBQJBYXQKMJN-WOYTXXSLSA-N	279.374	4.140	0	1	CIAF	
O=C(c1ccccc1)c1ccc2nc(C3=CCCC3)[nH]c2c1	586884376	PFXZPYPDENQACQ-UHFFFAOYSA-N	288.350	4.361	0	1	CIAF	
CC[C@@H]1OCCC[C@@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1	586908117	BQMPZWBFSWVHIR-GWCFXTLKSA-N	298.308	4.254	0	1	CIAF	
Fc1ccccc1CCc1cc2c3c(cccc3n1)CC2	587213976	UPWLPPYYYWHDNH-UHFFFAOYSA-N	277.342	4.258	0	1	CIAF	
CC[C@H](C)C[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587444600	WCMCYNOUFSLNRW-UCMVZMLTSA-N	288.387	4.028	0	1	CIAF	
Nc1c(-c2ccc(Cl)cc2)[nH]c2cc(F)ccc12	587632432	BOQOVMUAEPFCRW-UHFFFAOYSA-N	260.699	4.210	0	1	CIAF	
CCN1Cc2cc(OC)ccc2-c2cccc(C)c21	1857765452	WWDUIDISYBDNAH-UHFFFAOYSA-N	253.345	4.011	0	1	CIAF	
C[C@@H]1C[C@@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@H](CNC1)[C@H]2CC3	2356348038	WOBQEMZVRFCMHV-IAMXYGRLSA-N	273.464	4.229	0	1	CIAF	
CCC=C[C@@H](CC)C[C@]1(CC)C=C(CC)C(=O)O1	2356414617	LTZNAWIQNGLESM-CZUORRHYSA-N	250.382	4.411	0	1	CIAF	
CCCCCC[C@@H](O)C=CCCCCCCC(=O)O	2356512473	VCPKWAKPXRBLTL-OAHLLOKOSA-N	270.413	4.299	0	1	CIAF	
N#CC(=Cc1ccnc2ccccc12)c1ccccc1	1754924	VKOWXQLVZWCBDX-UHFFFAOYSA-N	256.308	4.299	0	1	CIAF	
CCCCOC(=O)c1cccc2c1Cc1ccccc1N=C2	43205504	WRWJPMLGCZXXPT-UHFFFAOYSA-N	293.366	4.298	0	1	CIAF	
COc1cc(Cl)c(-c2ccc(C)s2)cc1C(=O)O	73142041	YUIRIKOWYLHBKE-UHFFFAOYSA-N	282.748	4.084	0	1	CIAF	
Cc1ccc2c(O)nc(-c3cccc4ccccc34)nc2c1	473148705	HELNJEZGIDDDKE-UHFFFAOYSA-N	286.334	4.464	0	1	CIAF	
Clc1cccc(/C=C\c2nc3cnccc3[nH]2)c1Cl	587055216	UUTQJKQYJMNUAD-PLNGDYQASA-N	290.153	4.435	0	1	CIAF	
FC(F)(F)c1cccc(Nc2ncc3c(n2)CCCC3)c1	1857592906	GVOFDACQDXSWEB-UHFFFAOYSA-N	293.292	4.118	0	1	CIAF	
O=C(O)CCCCCCCCCCCC=CCCO	2356483455	KSVKDCZFMSPDOL-UHFFFAOYSA-N	270.413	4.301	0	1	CIAF	
O=c1cc(-c2ccc(C(F)(F)F)cc2)oc2ccccc12	34353735	XISMXQJXDBDZSJ-UHFFFAOYSA-N	290.240	4.479	0	3	CIAF	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C	5015184	BLGNCYFCLKRFPN-UAFMIMERSA-N	296.410	4.174	0	1	CIAF	
COc1ccc(-c2cc(=O)c3cc4ccoc4cc3o2)cc1	15257255	WXBAKLJXQYICHT-UHFFFAOYSA-N	292.290	4.215	0	1	CIAF	
CCCc1nc(-c2ccccc2C)c(-c2ccccn2)[nH]1	27625708	GVGHVFFCFAKXHA-UHFFFAOYSA-N	277.371	4.400	0	1	CIAF	
C(=C\c1cccn2c3c(nc12)CCCC3)\c1ccccc1	29409878	QHJZQNSKSQLJCR-SEYXRHQNSA-N	274.367	4.384	0	1	CIAF	
COc1ccc(N(C)c2nc(C)nc3scc(C)c23)cc1	40424938	CGJODQVPKIBUIQ-UHFFFAOYSA-N	299.399	4.085	0	1	CIAF	
CCCCn1c2cc(O)ccc2c2ccnc(C)c21	49807868	MOSJGXNOOZYOFM-UHFFFAOYSA-N	254.333	4.004	0	1	CIAF	
CN1[C@H]2CC[C@@H]1C[C@H](c1ccccc1)[C@@H]2c1ccccc1	58609174	URXGPOFPBIBVGT-ZRNYENFQSA-N	277.411	4.421	0	1	CIAF	
CCCCCCNC(=O)c1cc2c(C)cc(C)cc2o1	95605027	YDSCRKVPLAPJQL-UHFFFAOYSA-N	273.376	4.360	0	1	CIAF	
Oc1ccc2nc(-c3ncsc3-c3ccccc3)[nH]c2c1	587028095	OAIYKTBDEKETIA-UHFFFAOYSA-N	293.351	4.059	0	1	CIAF	
CC(C)[C@H](N)c1nc2ccc(Sc3ccccc3)cc2[nH]1	587258434	BZOYTHKCATWKGL-INIZCTEOSA-N	297.427	4.370	0	1	CIAF	
O=C(c1c(Cl)ccnc1Cl)c1coc2ccccc12	587280830	BVLMMPWHTPZCIT-UHFFFAOYSA-N	292.121	4.366	0	1	CIAF	
Cc1nc2cccc3c2c(c1Cc1ccsc1)CC3	587358690	DXNBAQRZCJNNHH-UHFFFAOYSA-N	265.381	4.294	0	1	CIAF	
CC[C@@H](C)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587522612	JGZVXWKVAJHAEB-KZULUSFZSA-N	272.388	4.335	0	1	CIAF	
COc1cc(C2(c3nc4cccc(C)c4[nH]3)CC2)ccc1C	587928032	WLUNUUZRONGBIG-UHFFFAOYSA-N	292.382	4.268	0	1	CIAF	
C1=C(CCN2CCc3ccccc3C2)Cc2ccccc21	1772647689	CPTMQUFMCPDSBM-UHFFFAOYSA-N	275.395	4.075	0	1	CIAF	
COc1ccc2[nH]c(C(=O)c3cc4ccccc4o3)cc2c1	13472537	YSZYOYLIZMQKMV-UHFFFAOYSA-N	291.306	4.154	0	1	CIAF	
Cc1ccc([C@@H](N)c2nc3c(cc2C)CCCCC3)cc1	13602747	BIHGADXNWAOVLX-GOSISDBHSA-N	280.415	4.015	0	1	CIAF	
N=C(Nc1cccc2ccccc12)N1CCCCCC1	13733866	VFDLLBFCYGLKBD-UHFFFAOYSA-N	267.376	4.062	0	1	CIAF	
CCOC(=O)c1[nH]c2cc(-c3ccccc3)cc(O)c2c1C	28376034	LOFXPODQFXOQHC-UHFFFAOYSA-N	295.338	4.026	0	1	CIAF	
Fc1ccc([C@@H]2CN3CCC[C@H]3c3cc(F)ccc32)cc1	29229328	AKWMCQOXGLJZLJ-ROUUACIJSA-N	285.337	4.247	0	1	CIAF	
CC(C)N1Cc2ccccc2-c2c([nH]c3ccccc23)C1=O	43063023	OLDIBJYWEDFEFZ-UHFFFAOYSA-N	290.366	4.199	0	1	CIAF	
CN(C)CCSc1ccccc1-c1ccccc1	45387798	CIOXNSHCQPHJOE-UHFFFAOYSA-N	257.402	4.007	0	1	CIAF	in-vivo
Cc1ccc(C2=C[C@@H](c3ccc(F)cc3)N=C(S)N2)cc1	75253114	PEVYVQGZOJNBFC-INIZCTEOSA-N	298.386	4.105	0	1	CIAF	
O=c1ccoc2cc(OCc3ccc(Cl)cc3)ccc12	89469842	BAZKEKFBSPKMAH-UHFFFAOYSA-N	286.714	4.025	0	1	CIAF	
Cc1nc2ccc(N(C)C)cc2cc1-c1ccccc1	140451481	VMEMDSCYUDDHSX-UHFFFAOYSA-N	262.356	4.276	0	1	CIAF	
CCc1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1	586889327	MLPPTSIMJCGCQH-OXJNMPFZSA-N	288.394	4.497	0	1	CIAF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc4nc(O)[nH]c4cc3[nH]2)C1	587968328	AFKCDBAUBXGGBA-NXEZZACHSA-N	298.390	4.075	0	1	CIAF	
CC(C)C=COc1c2occc2cc2ccc(=O)oc12	2356383174	CBMMWNZVAGUUTQ-UHFFFAOYSA-N	270.284	4.088	0	1	CIAF	
O=C1c2scc(-c3ccc(Cl)cc3)c2-n2cccc21	1649469	MPKUTAGHBXQZRX-UHFFFAOYSA-N	285.755	4.404	0	1	CIAF	
Cc1ccccc1[C@@H]1C[C@H](N(C)C)Cc2ccccc21	26821749	PPQJESFHSZPEOS-APWZRJJASA-N	265.400	4.003	0	1	CIAF	
CNCCC1=C[C@@H](Cc2ccccc2)c2ccccc21	28523550	UHYPQIJLHJTNMK-QGZVFWFLSA-N	263.384	4.019	0	1	CIAF	in-vivo
Fc1ccc(Oc2cncc(NCc3ccccc3)n2)cc1	82068811	CSBOCWZJUOFIPN-UHFFFAOYSA-N	295.317	4.020	0	1	CIAF	
Cc1ccccc1Cn1ccc2nc(-c3ccccc3)nc-2c1	100065557	HFSYSAPLOWPRCR-UHFFFAOYSA-N	299.377	4.407	0	1	CIAF	
O=c1c(/C=C/c2ccccn2)coc2ccc(Cl)cc12	103232369	ZVCHOIOCOMGLHN-GQCTYLIASA-N	283.714	4.012	0	1	CIAF	
Cc1nc2ccccc2cc1-c1nnc(-c2cccs2)o1	103273600	VFWVCODOWUZQQE-UHFFFAOYSA-N	293.351	4.322	0	1	CIAF	
O[C@]1(C(F)(F)F)c2ccccc2-c2cc(Cl)ccc21	144681122	YFVIPUUOEPTNDR-CYBMUJFWSA-N	284.664	4.119	0	1	CIAF	
CC(C)(C)c1ccc2nc(-c3cnc(Cl)s3)[nH]c2n1	587024017	ZKRAIIRPHKQMQV-UHFFFAOYSA-N	292.795	4.032	0	1	CIAF	
Clc1ccc2nc(/C=C\c3ccsc3)[nH]c2c1	587025725	NITZXEBZXPHFJS-RJRFIUFISA-N	260.749	4.448	0	1	CIAF	
C[C@@H](c1nc2cnccc2[nH]1)c1ccccc1C(F)(F)F	587099167	YGASEKDLSOXAGH-SECBINFHSA-N	291.276	4.129	0	1	CIAF	
CCC[C@H](C)[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587440576	BVFQTZHEDCNDBF-UCMVZMLTSA-N	288.387	4.028	0	1	CIAF	
CCc1[nH]c2ccc(F)c(Cl)c2c1C(=O)C(F)(F)F	587628451	KXSIAPLPNPGSFC-UHFFFAOYSA-N	293.647	4.268	0	1	CIAF	
Clc1cncc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12	587951544	OAWQVZXUBAMCNC-UHFFFAOYSA-N	299.761	4.210	0	1	CIAF	
CCOCc1c2c(c(O)c3occ(C)c13)CCC[C@@H]2C	2356824696	GXOYEIHAHWMTBJ-JTQLQIEISA-N	274.360	4.423	0	1	CIAF	
Cc1cc(O)ccc1-c1cc2ccc(O)cc2s1	13472838	MEZBNKOGRFVYOF-UHFFFAOYSA-N	256.326	4.288	0	1	CIAF	
CN1CCC(COC(c2ccccc2)c2ccccc2)CC1	25999887	DXDICGDOQJIOMR-UHFFFAOYSA-N	295.426	4.134	0	1	CIAF	
Cc1ccc(O[C@H](CCn2ccnc2)c2ccccc2)cc1	28460224	JOGOREDHESCZMA-LJQANCHMSA-N	292.382	4.402	0	1	CIAF	
c1ccc(CCC[n+]2ccc3c(c2)[nH]c2ccccc23)cc1	49803409	QUZCHVIYLYBXAW-UHFFFAOYSA-O	287.386	4.241	0	1	CIAF	
Nc1ccc2cc(-c3cccc(Cl)c3)ccc2n1	72177693	NGUCVVFVOGTYPE-UHFFFAOYSA-N	254.720	4.137	0	1	CIAF	
CC1=CC[C@H]2C[C@@H]1[C@H](Cc1c[nH]c3ccccc13)NC2(C)C	85868193	NSDQMUJDDVITQX-IEZWGBDMSA-N	294.442	4.433	0	1	CIAF	
Fc1cc(F)c2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1	586884377	PGEJSWPAOOVNKW-OXKORPGDSA-N	288.341	4.309	0	1	CIAF	
Clc1ccc2nc([C@H]3Cc4ccccc4S3)[nH]c2n1	587042050	HFBKIMJVXDPQBR-LLVKDONJSA-N	287.775	4.001	0	1	CIAF	
Cc1cc(Cl)cc2nc(CCc3ccccc3F)[nH]c12	587148397	CPMTYKNRUPDLLB-UHFFFAOYSA-N	288.753	4.449	0	1	CIAF	
Fc1ccc2[nH]c(-c3cc4c5c(cccc5n3)CC4)nc2c1	587212786	LFWSGXRIGZABEB-UHFFFAOYSA-N	289.313	4.016	0	1	CIAF	
CC1=CC[C@@H](C[C@H]2CC(=O)c3cc(C)cc(N)c3O2)C1(C)C	587407141	XPRLLZQWSJMMOS-KBPBESRZSA-N	299.414	4.294	0	1	CIAF	
CSc1ccc2nc(CCOCc3ccccc3)[nH]c2c1	587566310	GCNFFXXQZJBWBB-UHFFFAOYSA-N	298.411	4.044	0	1	CIAF	
Cc1ccc(CN[C@H]2CCc3c([nH]c4ccccc34)C2)cc1	1772642626	CPAIEIJZVFXFPO-INIZCTEOSA-N	290.410	4.123	0	1	CIAF	
c1coc([C@@H]2Nc3c(ccc4c3CCCC4)[C@@H]3OCC[C@H]23)c1	1857580242	CGIFNWNADUDPFW-LZQZEXGQSA-N	295.382	4.403	0	1	CIAF	
CC1=C2C=C3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@@H]3C[C@@H]2OC1=O	2356330111	OSCIICWICMLIDJ-QTEIULIJSA-N	286.415	4.411	0	1	CIAF	
CC1=C[C@@H]2Oc3cc(C)c(Br)cc3[C@]2(C)[C@H]1C	2356795808	MMEXGLZIRBXUQE-LKTVYLICSA-N	293.204	4.372	0	1	CIAF	
CC[C@](C)(O)c1[nH]c2ccc(C(F)(F)F)cc2c1C	15924855	NKPYWMAFATXQRN-ZDUSSCGKSA-N	271.282	4.113	0	3	CIAF	
O=C(Nc1ccccc1)Oc1ccccc1N1CCCCC1	153034	GNOKFHAWMAYTSP-UHFFFAOYSA-N	296.370	4.288	0	1	CIAF	
O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccccc1	29127807	INXWGOLWSBWSOQ-UHFFFAOYSA-N	289.334	4.312	0	1	CIAF	in-vivo
Cc1ccc2c(c1)CN(c1ccccc1Cl)CO2	49784268	QNJYXKNIKSGJFT-UHFFFAOYSA-N	259.736	4.005	0	1	CIAF	
COC(=O)[C@@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12	95552988	WGOODRXOEIQMQN-VIFPVBQESA-N	287.746	4.251	0	1	CIAF	
CC[C@@]12C[C@@H](Cc3ccc(O)cc31)N(CC=C(C)C)C[C@H]2C	299846647	IURCUPYIOFVNHA-MDYRTPRTSA-N	299.458	4.273	0	1	CIAF	
Clc1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2n1	586885539	VWTKEAHPBKCXFO-ZGNZKYAMSA-N	287.794	4.079	0	1	CIAF	
Cc1cc2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c(C)n1	586888956	KIOBBIUAVQUDAO-WZTLGTBRSA-N	281.403	4.043	0	1	CIAF	
Cc1c(F)ccc2nc(-c3cccc4c3OCC4(C)C)[nH]c12	586912446	RZDXUHOZCJCEJY-UHFFFAOYSA-N	296.345	4.347	0	1	CIAF	
CC(=O)[C@@H](c1cc2c3c(cccc3n1)CC2)C(C)(C)C	587214916	XEMDVVNSSIFUQU-KRWDZBQOSA-N	267.372	4.052	0	1	CIAF	
Cc1ccc([C@@H](C)[C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587406811	VPUPXIVMXZQKTP-FZKQIMNGSA-N	295.382	4.023	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@](C)(C(C)C)C1)O2	587410243	ZBLYNOIIMKUZFG-ROUUACIJSA-N	287.403	4.127	0	1	CIAF	
Cc1[nH]c2ccc(F)c(Cl)c2c1CN(C)C(C)C	587630763	PCUPPGUTCAUNCO-UHFFFAOYSA-N	268.763	4.109	0	1	CIAF	
CC(C)(C)c1[nH]c2cc(Cl)c(F)cc2c1-n1cccn1	587631680	HNDWFWGJOFSXFY-UHFFFAOYSA-N	291.757	4.444	0	1	CIAF	
c1ccc([C@@H]2C[C@H]2Cc2nc3cnc4ccccc4c3[nH]2)cc1	587960523	MFZGUGXUROWAHY-HOCLYGCPSA-N	299.377	4.457	0	1	CIAF	
Cc1ccc2c(c1)C=C[C@H](C)[C@@H]2CC[C@@H]1CC=CC(=O)O1	2356386243	AIYMNSKXLDSRNB-XIRDDKMYSA-N	282.383	4.393	0	1	CIAF	
CN(C)C[C@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1	2000520	XAYGSYISSLIYTN-CXMPNGEBSA-N	277.839	4.421	0	1	CIAF	
CCCCN(CCCC)[C@@H]1CCc2ccccc2C1	27854569	DSCIKHHYTOXYKT-GOSISDBHSA-N	259.437	4.446	0	1	CIAF	
Nc1ccccc1-c1noc(/C=C/c2ccccc2Cl)n1	72134199	UNZDSTPPRCJGIO-MDZDMXLPSA-N	297.745	4.143	0	1	CIAF	
c1ccc2c(-c3ccc(Cn4ccnc4)cn3)cccc2c1	84618065	VPZKFGQLDBPGEV-UHFFFAOYSA-N	285.350	4.147	0	1	CIAF	
O=C(O)CCC/C=C\C[C@H]1[C@@H](c2cccnc2)[C@@H]2CC[C@@H]1C2	100021579	UZUUXEYJDKQWLL-MQWGQNAGSA-N	299.414	4.413	0	1	CIAF	
O=c1oc2ccc(Cl)cc2c2c1Nc1ccccc1N2	100363206	SEECWYITQNRJAE-UHFFFAOYSA-N	284.702	4.247	0	1	CIAF	
Cc1ccc2ccccc2c1-c1nc2nc(Cl)c[nH]c-2n1	586884275	SDFGXBUPSFRDFN-UHFFFAOYSA-N	294.745	4.087	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C[C@H](C)CC(C)(C)C)O2	587405929	OEGVJYIAZDFRSI-QWHCGFSZSA-N	289.419	4.373	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1)CC2=O	587487021	YHHCRRHHVGMJBB-KRWDZBQOSA-N	282.339	4.051	0	1	CIAF	
Cc1c(-c2ccc(Cl)cc2)[nH]c2c(C(=O)O)cccc12	587638076	IRDHVDPDJXGNRU-UHFFFAOYSA-N	285.730	4.495	0	1	CIAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc(C)cc2[nH]1	587929135	GFJYEZBWCYNSGU-LIRRHRJNSA-N	292.382	4.325	0	1	CIAF	
CCc1nc(N)cc(C)c1-c1cc(F)cc2c(C)c[nH]c12	1772601496	MMQLUNQOUUGPCS-UHFFFAOYSA-N	283.350	4.130	0	1	CIAF	
CC(C)[C@H](C)C=C[C@H](C)[C@H]1CCC(=O)[C@@]1(C)CCC(=O)O	2356324129	GTKVZLUPHRHIRN-FSZRXZPDSA-N	294.435	4.321	0	1	CIAF	
C=C(C)C(=O)[C@]12C(=O)[C@H](C)CC[C@@H]1[C@@H](C)C[C@H]2C=C(C)C	1653493	PWDIOLQNQGTASX-PPLBCVRQSA-N	288.431	4.355	0	1	CIAF	biogenic
Cc1ccn2c(CSC3CCCCC3)cnc2c1	27560823	XWFZWZKMIGCLIV-UHFFFAOYSA-N	260.406	4.209	0	1	CIAF	
CCCC[C@@H]1c2nc(N)nc3c2[C@@H](CC3)C[C@H]1CCC	143329571	KBQJFVBWVHNCEC-AGIUHOORSA-N	273.424	4.182	0	1	CIAF	
CC(C)=Cc1ccc2cc(NC(=O)C3CC3)ncc2c1	169700005	SXXYOARNHDMKNZ-UHFFFAOYSA-N	266.344	4.007	0	1	CIAF	
c1ccc2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1	586891443	QZMPUOMTHHXJEQ-NEULZYRMSA-N	252.361	4.031	0	1	CIAF	
Cc1cnc(Cl)c2[nH]c(-c3ccoc3C3CC3)nc12	586900598	BKUIYYPWEUHDIX-UHFFFAOYSA-N	273.723	4.057	0	1	CIAF	
CCC[C@H](c1nc2cc(Cl)cnc2[nH]1)C(C)C	587954647	DDVJIKXVELHSQE-JTQLQIEISA-N	251.761	4.151	0	1	CIAF	
CC1=C2C=C3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@H]2OC1=O	2356330107	OSCIICWICMLIDJ-GPRNFGOXSA-N	286.415	4.411	0	1	CIAF	
C1=C(c2cncc(-c3ccccc3)c2)[C@H]2CC[C@@H](CC1)N2	13537456	DXMUMJDAIAZCTE-IEBWSBKVSA-N	276.383	4.046	0	1	CIAF	
Cc1ccc2c(Cl)c(Cc3ccccc3)cnc2n1	28526371	ZHONSKVMKNREJB-UHFFFAOYSA-N	268.747	4.182	0	1	CIAF	
CC1(C)[C@@H]2C[C@H]3[C@@](C)(C2)[C@@]31c1cc(Cl)ccc1N	102957588	NNNGJTMHDQRLPS-XXIOGYHUSA-N	261.796	4.246	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C\C(N)=O	210586625	HEWHJSZFNDQPQW-GAEQCLHJSA-N	261.409	4.447	0	1	CIAF	
Fc1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1F	586888632	LLIKMENCYCRGLQ-KZULUSFZSA-N	296.320	4.213	0	1	CIAF	
FC(F)(F)c1cccc(-c2nc3ccnc(Cl)c3[nH]2)c1	587111937	FRNMLQRSXHUBEP-UHFFFAOYSA-N	297.667	4.297	0	1	CIAF	
Cc1cc(C)c2[nH]c([C@@H](C)c3ccc(N(C)C)cc3)nc2c1	587195342	HLCBRKPLUFTZPS-AWEZNQCLSA-N	293.414	4.398	0	1	CIAF	
O=C(CC1CCOCC1)c1coc2ccc(Cl)cc12	587276792	WFKWAAPKRCCEEA-UHFFFAOYSA-N	278.735	4.086	0	1	CIAF	
Cc1c([C@@H](C)CN(C)C)[nH]c2c(C)cc(Cl)cc12	587624524	LFAKYAKTZGJEPL-JTQLQIEISA-N	264.800	4.103	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(-c3cnn(C)c3)c(C(C)=O)c2c1	587642454	LZCCGZLFHCBAPI-NSHDSACASA-N	295.386	4.285	0	1	CIAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2cccc(C(C)(C)C)c2[nH]1	587962490	JQFJTBSXLBCICK-VXGBXAGGSA-N	284.403	4.018	0	1	CIAF	
CCOC(=O)c1ncc(-c2ccc3cccccc2-3)cc1F	653697087	IVZDZQFZJLQJGL-UHFFFAOYSA-N	295.313	4.169	0	1	CIAF	
CCCC[C@H](CC)CC(=C[C@]1(CC)OC(=O)C[C@H]1O)CC	2356616950	LXZFHDASUHPSMA-LESCRADOSA-N	296.451	4.386	0	1	CIAF	
CCc1[nH]c2ccccc2c1[C@@H](C)c1cccnc1	4075199	ASOPKJIDDVDKBR-LBPRGKRZSA-N	250.345	4.277	0	1	CIAF	
COc1cccc(N(C)c2ccc(NC(=O)C(C)C)cc2)c1	25976849	XMQJJKFSSLPUQX-UHFFFAOYSA-N	298.386	4.058	0	1	CIAF	
O=Nc1c(O)n(Cc2cccc(Cl)c2)c2ccccc12	101628506	GWAYCTZHDZVALC-UHFFFAOYSA-N	286.718	4.447	0	1	CIAF	
CCc1ccccc1[C@H]1COC(c2c(F)cccc2F)=N1	103291619	KUADSRRCDRYGLX-OAHLLOKOSA-N	287.309	4.045	0	1	CIAF	
CC(C)=CCC/C(C)=C\CC[C@]1(C)OC(=O)[C@@H]2C[C@H]21	254134423	OFZWRXHQZSEPAU-WJAMWVSYSA-N	262.393	4.411	0	1	CIAF	
CC(C)Cn1c([O])c(Cc2ccc(O)cc2)sc1=S	584904650	MAZFSHSXYRVKTO-UHFFFAOYSA-N	294.421	4.375	0	1	CIAF	in-vitro
Cc1ccc([C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)o1	587534852	ZZZRDGFNVOFGIB-IBGZPJMESA-N	296.366	4.347	0	1	CIAF	
COCc1c(-c2ccc(F)cc2)[nH]c2cccc(F)c12	587634180	DDIIZOJEJQBLNW-UHFFFAOYSA-N	273.282	4.260	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1cccc(C=O)c1	963228517	LIRVJMLADZIEKC-MGPUTAFESA-N	293.410	4.245	0	1	CIAF	
CC(=O)c1cccc(Nc2ccc(Br)cc2)c1	95567088	KQSJQOOIVCHICP-UHFFFAOYSA-N	290.160	4.395	0	3	CIAF	
C[C@H]1C(=O)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	13146932	DZCQBSKDIIAQHT-YJLNNSPDSA-N	279.383	4.010	0	1	CIAF	
Cc1ccc2c(c1)sc1nc(-c3cccc(O)c3)cn12	27309300	BWPDPSQXUUZBNX-UHFFFAOYSA-N	280.352	4.230	0	1	CIAF	
CN1CCC[C@H]2[C@@H](c3ccccc3)c3ccccc3[C@H]21	27430890	ZFTCDHKYTKCNGS-GBESFXJTSA-N	263.384	4.215	0	1	CIAF	
C1=CCN(CCc2c[nH]c3ccc(-c4cccs4)cc23)C1	28007546	LKKUCWJBPPXBRE-UHFFFAOYSA-N	294.423	4.311	0	1	CIAF	
CCc1ccc(CC/C(=C/C(=O)O)c2ccccc2)cc1	42921038	GOQLHNSDXSPJJB-JXAWBTAJSA-N	280.367	4.350	0	1	CIAF	
Clc1cccc(C2=NO[C@@H](c3cccc(Cl)c3)O2)c1	45497270	SBKCMKXTMWVHPP-AWEZNQCLSA-N	294.137	4.401	0	1	CIAF	
COc1cccc(-c2cc(-c3cc4ccccc4[nH]3)no2)c1	95562453	MQQKCRPGYLFUNP-UHFFFAOYSA-N	290.322	4.499	0	1	CIAF	
CCCCC/C=C\C[C@H](CCSC(C)=O)OC(C)=O	204987571	GYZRQWFISPNDFS-WHLNPGIBSA-N	286.437	4.115	0	1	CIAF	
FC(F)(F)c1cccc2nc(C3=CCCC3)[nH]c12	586883401	JAVCKRWLSHWVOQ-UHFFFAOYSA-N	252.239	4.149	0	1	CIAF	
CC[C@@H]1OCCC[C@@H]1c1nc2ccc(Cl)c(C)c2[nH]1	586909988	GQKZFURXONTBHW-GWCFXTLKSA-N	278.783	4.197	0	1	CIAF	
Cc1c(-c2ccccc2O)nc2cccc3c2c1CC3	587215316	FPZJNHZXJLSOAG-UHFFFAOYSA-N	261.324	4.014	0	1	CIAF	
CCCC[C@@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587441511	HGXLHGUGGDUSHB-KDOFPFPSSA-N	288.387	4.028	0	1	CIAF	
Cc1cc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)sn1	587538134	NTDYLHJENFCLLV-HNNXBMFYSA-N	299.395	4.037	0	1	CIAF	
CCc1ccc(C(=O)CCc2nc3cccc(F)c3[nH]2)cc1	587957021	PQMYQSQPRHONLN-UHFFFAOYSA-N	296.345	4.080	0	1	CIAF	
CCCN1C(=O)c2cc(N)ccc2Oc2ccc(C)c(C)c21	5838767	MZLWHKPSWKYJAX-UHFFFAOYSA-N	296.370	4.048	0	1	CIAF	
CC(C)(C)c1cc(-c2nc3ccc(O)cc3o2)ccc1O	13583614	FCOFWWANNSORTL-UHFFFAOYSA-N	283.327	4.204	0	1	CIAF	
C[C@]12N[C@H](Cc3ccccc31)c1c2ccc2ccccc12	13886746	OGSPQAHWJPLNOW-QUCCMNQESA-N	271.363	4.304	0	1	CIAF	
CN1[C@H]2CC[C@@H]1C[C@@H](c1ccccc1)[C@@H]2c1ccccc1	27197265	URXGPOFPBIBVGT-FYQPLNBISA-N	277.411	4.421	0	1	CIAF	
CCCCOc1ccc(Oc2ccc(O)cc2)cc1	40913779	WZNRRCAQHKVCHJ-UHFFFAOYSA-N	258.317	4.363	0	1	CIAF	in-vivo
CCC[C@H]1[C@H]2[C@@H](F)C[C@@H](C[C@H]1c1ccc(F)cc1)N2C	169304785	IADBQJBYXQKMJN-NRKLIOEPSA-N	279.374	4.140	0	1	CIAF	
Cc1ccc(O[C@H](C)C(=O)[C@@H](C)Oc2ccc(C)cc2)cc1	169322317	MVQURZKVLVSKSD-HZPDHXFCSA-N	298.382	4.107	0	1	CIAF	
Cc1ccc(N2C=CN(Cc3ccccc3)/C2=C\N=O)cc1	210392139	DNUKVBNUZNVXJJ-QGOAFFKASA-N	291.354	4.354	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C13CCC(CC1)CC3)O2	587404319	DNKSVUQOGMMNCO-HRJVKACCSA-N	299.414	4.272	0	1	CIAF	
Cc1sc2ncnc(Nc3ccc(F)cc3F)c2c1C	215471	QBLWQJZZDATIKW-UHFFFAOYSA-N	291.326	4.330	0	1	CIAF	
CCCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C	27090677	XPPRDCVATUTJON-JVPBZIDWSA-N	287.447	4.107	0	1	CIAF	
CC(C)(C)c1ccc([C@H]2O[C@H]2c2ccc(C(=O)O)cc2)cc1	34110908	QZEUCVXCGVRRCV-DLBZAZTESA-N	296.366	4.495	0	1	CIAF	
Cc1nn(-c2cc(OC(C)C)c(Cl)cc2F)c(C)c1C	34156656	TZFYSAOKOYAASI-UHFFFAOYSA-N	296.773	4.377	0	1	CIAF	
CC(C)(c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1	40424897	KOBOMOJUISJHTF-UHFFFAOYSA-N	280.346	4.473	0	1	CIAF	
Fc1cccc(Oc2ccccc2)c1C1CCNCC1	45286471	PTVWULKTBHSTNS-UHFFFAOYSA-N	271.335	4.085	0	1	CIAF	in-vivo
O=c1ccc2ccc(-c3ccc(Cl)cc3)cc2o1	66105190	OHUUWVLTDSDCPA-UHFFFAOYSA-N	256.688	4.113	0	1	CIAF	
CC(C)(O)[C@@H]1Cc2cc3cc(-c4ccccc4)oc3cc2O1	72176431	SRXVAJYARGZUKW-SFHVURJKSA-N	294.350	4.174	0	1	CIAF	
CCCC[C@]12CCCC(=O)N1CCc1c2[nH]c2ccccc12	95784243	BWNZTRKQPPIJDY-LJQANCHMSA-N	296.414	4.122	0	1	CIAF	
COc1ccc(Oc2ccnc3ccsc23)cc1	96933721	CMSGCTGJKLVIFD-UHFFFAOYSA-N	257.314	4.097	0	1	CIAF	
CN(C)C12C[C@@H]3CC(C)(C[C@@H](C1)c1ccccc13)C2	102930004	ISDATCXSNGNPEL-DIOPXHOYSA-N	255.405	4.152	0	1	CIAF	
CCCC[C@H](O)c1ccc(-n2cnc3ccccc32)s1	117610159	IPPFFUVSEFLIKZ-AWEZNQCLSA-N	286.400	4.311	0	1	CIAF	
c1ccc(-c2nc(Nc3ccccn3)nc3ccccc23)cc1	169350827	IRHGYSFWQSHXCR-UHFFFAOYSA-N	298.349	4.435	0	1	CIAF	
Cc1c(F)ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12	587084176	IRIKSVKYTCEQEL-UHFFFAOYSA-N	296.132	4.379	0	1	CIAF	
COc1cc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2cc1C	587133304	SIPOXBRRRHAFJH-UHFFFAOYSA-N	288.297	4.134	0	1	CIAF	
Cc1ccc2nc(-c3cc(S)ccc3F)[nH]c2c1C	587143067	UULZOLPJTBUMOV-UHFFFAOYSA-N	272.348	4.275	0	1	CIAF	
Fc1ccc2c(-c3nc4ccccc4[nH]3)coc2c1	587175167	QKZAUEIBPWWYNP-UHFFFAOYSA-N	252.248	4.115	0	1	CIAF	
Cc1ccc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c2c1C	587195762	MEKZRHTZTLKWBG-AWEZNQCLSA-N	293.414	4.398	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@@H](C)c3ccc(N(C)C)cc3)nc2c1	587196351	SYFONBIMUVDJEL-LBPRGKRZSA-N	297.377	4.228	0	1	CIAF	
CSc1ccc2nc(COc3cc(C)cc(C)c3)[nH]c2c1	587564233	GTKBSWDAFFJRMT-UHFFFAOYSA-N	298.411	4.481	0	1	CIAF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc4cn[nH]c4cc3[nH]2)C1	587967728	RKDMRYCLAUXCQD-ZYHUDNBSSA-N	282.391	4.369	0	1	CIAF	
CCCCCC=CC[C@@H](CCSC(C)=O)OC(C)=O	2356389086	GYZRQWFISPNDFS-HNNXBMFYSA-N	286.437	4.115	0	1	CIAF	
Clc1cccc(Nc2ncnc3[nH]c4c(c23)CCCC4)c1	20645	SVXFOLMQBCUDSL-UHFFFAOYSA-N	298.777	4.234	0	1	CIAF	
Cn1cc(Cc2c[nH]c3ccccc23)c2ccccc21	14591179	POEXERAQSHGAMH-UHFFFAOYSA-N	260.340	4.250	0	1	CIAF	
CC(C)c1c(O)ccc2cnc(Nc3ccccc3)nc12	14945411	ZNEYFIGWZSINHD-UHFFFAOYSA-N	279.343	4.202	0	1	CIAF	
CCCC[C@H]1c2cc(OC)c(Cl)cc2CCN1C	45284474	VYAPXFMCGMTZHX-AWEZNQCLSA-N	267.800	4.068	0	1	CIAF	
Fc1ccccc1-c1nc(-c2ccccc2)ns1	95562751	XPDLDOCVCGXTTB-UHFFFAOYSA-N	256.305	4.011	0	1	CIAF	
Clc1cccc([C@@H]2C[C@@H]3Cc4ccccc4N2O3)c1	96901222	IFGCAYZEAGMVKP-HOCLYGCPSA-N	271.747	4.148	0	1	CIAF	
CCCCN(Cc1ccccc1)[C@@H]1CC2=C(C[C@@H](O)CC2)C1	169328181	OXZNZRAYAJVWJU-UXHICEINSA-N	299.458	4.293	0	1	CIAF	
Fc1cc2[nH]c(C3=CCCC3)nc2cc1C(F)(F)F	586885040	TYKYALAZGAGHGT-UHFFFAOYSA-N	270.229	4.288	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2c(Cl)c(Cl)cnc2[nH]1	586888423	IVVRPIHOKPSLSV-INWYIAFRSA-N	270.163	4.168	0	1	CIAF	
O=C(COc1ccccc1)c1coc2ccc(Cl)cc12	587276513	RFYDBXYWKSFBOH-UHFFFAOYSA-N	286.714	4.348	0	1	CIAF	
CC1=C(C)C[C@@](C)([C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	587405436	LELORAAJMSFPLZ-MJGOQNOKSA-N	299.414	4.438	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(-c3ccn(C)n3)c(C)c2c1	587642911	PXKPYRIJMLGOSE-NSHDSACASA-N	267.376	4.390	0	1	CIAF	
C[C@@]1(CC2CC2)NCCc2c(Cl)cc(Cl)cc21	963106343	KYGNLKFUYPVULT-AWEZNQCLSA-N	270.203	4.154	0	1	CIAF	
CC[C@H](Cc1ccc(OCCN(C)C)cc1)c1ccccc1	1911576851	TYTXGSXRUQSYEY-GOSISDBHSA-N	297.442	4.363	0	1	CIAF	
COc1cc(/C=C/c2ccc(C)cc2)cc(OC)c1OC	1625618	YSJFPRSDNPCGBF-MDZDMXLPSA-N	284.355	4.191	0	1	CIAF	
CCN1C(=S)c2cccnc2Oc2cc(C)cc(C)c21	5841320	FPMFGCKVSAMYOU-UHFFFAOYSA-N	284.384	4.006	0	1	CIAF	
c1ccc(-c2cnc(Nc3ccc4cncnc4c3)o2)cc1	12354226	DZZWRXILSUQKPJ-UHFFFAOYSA-N	288.310	4.028	0	1	CIAF	
CCCC1(O)CCC(c2ccc(Cl)cc2)(N(C)C)CC1	27329761	YLEOAHZSHVYTRR-UHFFFAOYSA-N	295.854	4.202	0	1	CIAF	
COC(=O)C1=C(c2ccc(C(C)(C)C)cc2)CCC1	28714356	MKGVCSJCNPSLPB-UHFFFAOYSA-N	258.361	4.095	0	1	CIAF	
CC(C)=CCCc1c2occc2c(O)c2ccc(=O)oc12	59587833	DMKYEHHXGYNLJT-UHFFFAOYSA-N	284.311	4.144	0	1	CIAF	biogenic,in-vitro
COc1ccc(OC)c(/C=C/c2cc3ccccc3cn2)c1	72119664	STSRBJMSTGXFCX-BQYQJAHWSA-N	291.350	4.422	0	1	CIAF	
CN1N=C(c2ccccc2)C[C@@H]1c1ccccc1Cl	96921802	UWBHEKAMBZZIHQ-MRXNPFEDSA-N	270.763	4.121	0	1	CIAF	
c1ccc(-c2ccccc2[C@H]2CCc3cncn32)cc1	103231327	RTTOXNZAGSRCFE-GOSISDBHSA-N	260.340	4.086	0	1	CIAF	
CCO[C@@H]1C=C(CC/C=C(/C)CCC=C(C)C)C(=O)O1	238773035	PMIPZYUJQIUNJZ-DNXIFWLFSA-N	278.392	4.305	0	1	CIAF	
c1ccc2c(c1)[C@@H]1[C@@H]3CCCCN3[C@@H]2[C@H]2CCCC[C@H]21	253992094	QEJMRCZGZHIZSC-RFZNHBKKSA-N	267.416	4.499	0	1	CIAF	
Cc1cncc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c12	587073441	IRVMZBZEOSFOOL-UHFFFAOYSA-N	297.789	4.194	0	1	CIAF	
Cc1ccc([C@@H](CCn2cncn2)C2CCCCC2)cc1	1857744637	PRVWBBICZKNXIL-SFHVURJKSA-N	283.419	4.341	0	1	CIAF	
CCC1=CN(CC(=O)c2ccc(Cl)cc2)[C](C)C=C1	2356875822	VCLHMAVBMMAEPM-UHFFFAOYSA-N	274.771	4.240	0	1	CIAF	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](O)CC[C@]43C)[C@@H]1CCCO2	1687745	VNPJDUYJTSUJJA-FUIGDMOMSA-N	292.463	4.159	0	1	CIAF	biogenic
COc1ccc2[nH]c(C)c([C@@H]3[C@H](CC#N)C3(C)C)c2c1	4480290	RCNKLBQKNZWORR-BBRMVZONSA-N	268.360	4.138	0	1	CIAF	biogenic
CC(C)=CCC[C@@]1(C)C=Cc2c(cc(C)c(C=O)c2O)O1	13378469	HTJFTUURCKWZOG-SFHVURJKSA-N	286.371	4.424	0	1	CIAF	
COc1cc2c(cc1O)CC[C@H]1C(C)(C)CCC[C@]21C	14660674	JKEYRNQYYKBYBG-FUHWJXTLSA-N	274.404	4.431	0	1	CIAF	
C[C@]12COc3cc(CCc4ccccc4)cc(O)c3[C@H]1C2	14685068	WDDPYCJVJMDZKP-BEFAXECRSA-N	280.367	4.063	0	1	CIAF	
Oc1ccc(-c2cc3cc(O)cc(Cl)c3o2)cc1	28377376	OCILFYQUCSGLEE-UHFFFAOYSA-N	260.676	4.164	0	1	CIAF	in-vivo
FC(F)(F)c1cccc(Nc2ncc3ccccc3n2)c1	66260118	LRZRRDNDHUFNCH-UHFFFAOYSA-N	289.260	4.392	0	1	CIAF	
CC(C)(C)c1cc(C(C)(C)CO)cc(C(C)(C)C)c1O	95564359	OSDKIQWYCLOZJD-UHFFFAOYSA-N	278.436	4.257	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2C	100861839	QCRUGFCHRLZVTK-BRSBDYLESA-N	257.421	4.361	0	1	CIAF	
CCCOc1cc(SC)ccc1-c1nc2cc[nH]cc-2n1	100969980	QTQSQSGXKIZYRJ-UHFFFAOYSA-N	299.399	4.087	0	1	CIAF	
CCC[C@@H](N=O)c1ccc(OCCCc2cnc[nH]2)cc1	169716536	IHBXUWBAUANWPO-MRXNPFEDSA-N	287.363	4.029	0	1	CIAF	
Cc1ccc(SCc2nc3c(C)nccc3[nH]2)c(C)c1	586964852	MOSSUJVELIRNBA-UHFFFAOYSA-N	283.400	4.175	0	1	CIAF	
CO[C@@H](C)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587108116	VGCQQUNBEVQBRY-NSHDSACASA-N	289.334	4.154	0	1	CIAF	
COc1ccsc1-c1cc2c3c(cccc3n1)CC2	587216476	BVWQPDHQTPWVDY-UHFFFAOYSA-N	267.353	4.071	0	1	CIAF	
Cc1cccc(OCc2nc3ccc(F)c(F)c3[nH]2)c1C	587564478	SZVYSQSNGQUTPI-UHFFFAOYSA-N	288.297	4.037	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(CCCN(C)C)c2c1	587641563	HOOXWLKZMFZKFF-CYBMUJFWSA-N	272.436	4.484	0	1	CIAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2cccc(F)c2[nH]1	587929143	GIUUBTBUUYXEFW-SGTLLEGYSA-N	296.345	4.156	0	1	CIAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cccc(C)c2[nH]1	587929167	GMJXZXFQEAGDBR-KUHUBIRLSA-N	292.382	4.325	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@@H]2c1cc(F)cc(Cl)c1	963009364	LOHYOJONFRHBOX-CQSZACIVSA-N	295.810	4.393	0	1	CIAF	
CCCCc1ccc(CCc2ccc(O)c(OC)c2)o1	13310880	VFYKGOGEJRZWKU-UHFFFAOYSA-N	274.360	4.122	0	1	CIAF	endogenous,in-man
CN(C(=N)Nc1cccc2ccccc12)c1cccc(F)c1	13442576	YRXKTTDVPHLNHQ-UHFFFAOYSA-N	293.345	4.462	0	1	CIAF	
CN(C)C[C@H]1Cc2cccc3c2N(C1)c1ccccc1S3	28010124	FISKMTGUXLEBAZ-CYBMUJFWSA-N	296.439	4.023	0	1	CIAF	
CCCCOCCCNc1cc(-c2ccc(C)cc2)ncn1	82160837	KKDGCNHMLQRXCZ-UHFFFAOYSA-N	299.418	4.071	0	1	CIAF	
COc1cc(C(c2ccc(C)o2)c2ccc(C)o2)ccc1O	169349152	CJTURHAYWATSRI-UHFFFAOYSA-N	298.338	4.384	0	1	CIAF	
C=Cc1ccc(-c2nc3c(cnc4ccccc43)[nH]2)cc1	586880768	GZXZKTBMUINTQJ-UHFFFAOYSA-N	271.323	4.421	0	1	CIAF	
CC(=CCl)CC=CC=CCC[C@@H]1CC=CC(=O)O1	2356396163	CEOONFMQXSOFRK-CQSZACIVSA-N	266.768	4.283	0	1	CIAF	
Cc1cccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)c1	3124581	CZKGLFYLGGSSFW-UHFFFAOYSA-N	299.214	4.064	0	1	CIAF	biogenic
CCCN(CCC)[C@@H]1CCc2cccc(OC)c2[C@@H]1C	13740168	HVMJOCQDRCRUSG-GDBMZVCRSA-N	275.436	4.236	0	1	CIAF	
Cc1cc(O)cc2c1O[C@@H](c1ccc(O)cc1)[C@H]1CCC[C@@H]21	14972453	QWVYYRIOJUYPDZ-GJYPPUQNSA-N	296.366	4.424	0	1	CIAF	
Cc1cc(C)c2c(-c3ccccc3)cc(=O)oc2c1	34398016	VJAXTCNBSWIASQ-UHFFFAOYSA-N	250.297	4.077	0	1	CIAF	
Clc1ccc(C2=NO[C@@H](c3ccccc3Cl)O2)cc1	40917183	BIUVSJVOYHXIQI-AWEZNQCLSA-N	294.137	4.401	0	1	CIAF	
CCc1ccc(-c2nc3c(C(=O)O)cccc3[nH]2)cc1CC	586880242	VYLXCIDTBAWKKM-UHFFFAOYSA-N	294.354	4.053	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3cncc(C(F)(F)F)c3)nc2c1	587114985	BWHPHROUSJUJTD-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
O=NCc1ccc(-c2nc3c4c(ccc3[nH]2)CCCC4)cc1	587191308	YDAYZGKQCIFWAD-UHFFFAOYSA-N	291.354	4.375	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C[C@H](C)CC(C)C)O2	587404822	ZTXSCHXYTKCFMG-FZKQIMNGSA-N	289.419	4.373	0	1	CIAF	
CCCC[C@H]1CCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587405839	NNIWSSOGTZZUND-SCLBCKFNSA-N	287.403	4.272	0	1	CIAF	
CCCC[C@]1(c2ccc(C)cc2)NCCc2c(C)ccnc21	963083509	CNQZNUNGDLGQBM-HXUWFJFHSA-N	294.442	4.278	0	1	CIAF	
CSc1cc(-c2ccccc2)nc2nc(C)ccc12	13579567	LCHWKAQCEAVIRN-UHFFFAOYSA-N	266.369	4.327	0	1	CIAF	
O=C(c1ccccc1)c1cc2c3c(ccc4nc[nH]c1c43)CC2	18180948	PSZSXHHUCDFBTE-UHFFFAOYSA-N	298.345	4.046	0	1	CIAF	
COc1ccc(-c2cc3cc(Cl)ccc3oc2=O)cc1	34159893	ZDRGCZDAIUIDRB-UHFFFAOYSA-N	286.714	4.122	0	1	CIAF	
CC(C)=CCC/C(C)=C/CNC(=O)NC1CCCCC1	38638410	BLANVSRTMZZAIG-NTCAYCPXSA-N	278.440	4.311	0	1	CIAF	
CC[C@H]1OCCC[C@@H]1c1nc2ccc3nc(C)ccc3c2[nH]1	586912385	OJBFXSGWZTUFPI-XJKSGUPXSA-N	295.386	4.092	0	1	CIAF	
Cc1cc(C)c2[nH]c(/C=C\c3ccsc3)nc2c1	587025722	NIOGXYKYYMWTJM-ARJAWSKDSA-N	254.358	4.412	0	1	CIAF	
Fc1ccc2c(c1)C[C@@H](c1nc3cccc(Cl)c3[nH]1)O2	587174158	NIMRICALWDOQJV-ZDUSSCGKSA-N	288.709	4.032	0	1	CIAF	
Oc1ccc(Cl)cc1-c1cc2c3c(cccc3n1)CC2	587208740	ADBJFWIQMVETKJ-UHFFFAOYSA-N	281.742	4.359	0	1	CIAF	
Cc1cc(C)c([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)c1	587406485	RSOBLTLFUKRNLU-KRWDZBQOSA-N	295.382	4.209	0	1	CIAF	
CCCC/C=C\c1nc2c(F)cnc(Br)c2[nH]1	587964726	BOQHQZJHCHARPJ-WAYWQWQTSA-N	298.159	4.063	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2cnc(Cl)[nH]c-2n1	587968423	QCCRCPXTCFCJFL-JXMROGBWSA-N	276.771	4.108	0	1	CIAF	
CC(C)n1cnc(-c2ccc(F)cc2)c1-c1ccncc1	3815730	ZXAWHDKYRBFPMS-UHFFFAOYSA-N	281.334	4.332	0	1	CIAF	
Fc1ccc(Oc2cccc(F)c2C2CCNCC2)cc1	45284173	WPYMMOOTBZOFOZ-UHFFFAOYSA-N	289.325	4.224	0	1	CIAF	in-vivo
Clc1cccc2c(/C=C/c3cccnc3)c[nH]c12	72106256	IVKXDSVPJPLQDR-VOTSOKGWSA-N	254.720	4.387	0	1	CIAF	
CC1=C[C@H]2Cc3nc4oc(C5CCC5)nc4c(N)c3[C@H](C1)C2	100092943	FFROGMLNYYLPGP-ZYHUDNBSSA-N	295.386	4.069	0	1	CIAF	
CCCCCN(CCC)[C@H]1CCc2c(cccc2OC)C1	169331890	AJISSPQBYIMSLK-KRWDZBQOSA-N	289.463	4.455	0	1	CIAF	
C/C=C/C=C/c1nc2cc(OC)ccc2n2cccc12	169340777	LZVYYFVYAJRECW-BDWKERMESA-N	264.328	4.085	0	1	CIAF	
CCCC[C@H]1CN(c2cccc3ccccc23)CC[C@H]1N	253654715	CPKGFALQFTVZTA-FUHWJXTLSA-N	282.431	4.184	0	1	CIAF	in-vivo
CC[C@@H]1OCCC[C@@H]1c1nc2ccc(OC(C)C)cc2[nH]1	586912316	NWZKZPDLEAXEGO-BBRMVZONSA-N	288.391	4.023	0	1	CIAF	
Fc1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1	587153229	XFOSNDKLHWDPJH-QWRGUYRKSA-N	288.272	4.251	0	1	CIAF	
CCCC/C=C\c1nc2cc(Br)c(C)nc2[nH]1	587965034	GKMDTFQMXOCYLR-SREVYHEPSA-N	294.196	4.232	0	1	CIAF	
Cc1ccccc1-c1c[nH]c([C@H](O)c2c(C)cccc2C)n1	61908593	WZZKROXNCSTRCX-GOSISDBHSA-N	292.382	4.084	0	3	CIAF	
CCSc1ccc(-c2ncco2)c2c1C(=O)C[C@@H](C)C2	26728641	IMNDRTREIHGIIE-JTQLQIEISA-N	287.384	4.219	0	1	CIAF	
Oc1ccc(-n2c(-c3cccs3)nc3ccccc32)cc1	28564685	PXPYVMYIZRSPDS-UHFFFAOYSA-N	292.363	4.460	0	1	CIAF	
Clc1cccc(Sc2ccnc(-c3ccccn3)n2)c1	38156554	UISOVRMNRPVABO-UHFFFAOYSA-N	299.786	4.343	0	1	CIAF	in-vivo
CCCSc1ccc2nc(C(F)(F)F)n(C)c2c1	64527237	VWROINPGAHZLTR-UHFFFAOYSA-N	274.311	4.094	0	1	CIAF	
CCc1ccc(-c2cc(N[C@H]3C[C@@H]4CC[C@H]3C4)ncn2)cc1	82162292	ZLGMUYDCJYFWHK-HFTRVMKXSA-N	293.414	4.307	0	1	CIAF	
CC1(C)C[C@H](O)C[C@](C)(CNc2cc(F)cc(Cl)c2)C1	84614697	VEOIGKXRVUODAQ-HOCLYGCPSA-N	299.817	4.468	0	1	CIAF	
C1CCN=C(N[C@@H]2CCC[C@@H]2C2CCCCC2)CC1	136284357	XSVGRBMQRVCJBY-HZPDHXFCSA-N	262.441	4.298	0	1	CIAF	
Oc1ccc(-c2cc3ccccc3o2)c2cccnc12	165198983	CRLIXXNKXQZKMN-UHFFFAOYSA-N	261.280	4.354	0	1	CIAF	
Oc1c(F)cc(F)cc1-c1nc2cc3ccccc3cc2[nH]1	587134961	YGAYGZKLYXTCJZ-UHFFFAOYSA-N	296.276	4.367	0	1	CIAF	
COc1ccc([C@@H](C)c2cc3c4c(cccc4n2)CC3)cc1	587214804	UYAJWNUGMZACRI-CYBMUJFWSA-N	289.378	4.494	0	1	CIAF	
c1ccc2c(c1)CCc1nc3cccc4c3c(c1C2)CC4	587215460	ORQFHFXNNWWQLN-UHFFFAOYSA-N	271.363	4.023	0	1	CIAF	
CCC[C@@H](c1nc2ccc(Cl)nc2[nH]1)C(C)C	587955354	NTMKMTJMOBUWEN-SECBINFHSA-N	251.761	4.151	0	1	CIAF	
Cc1ccc(Nc2c(N)oc3cnccc23)cc1Cl	1857656419	UXUZVWWSJUVPEG-UHFFFAOYSA-N	273.723	4.115	0	1	CIAF	
CO[C@H](CCCC=CCCCCCC(C)C)C(=O)O	2356479261	JLTGHGXRJSAWBG-OAHLLOKOSA-N	270.413	4.419	0	1	CIAF	
Brc1cccc([C@H]2CC[C@H]3CCCCN32)c1	26727963	HPPUCCLVNSXYES-ZIAGYGMSSA-N	280.209	4.139	0	1	CIAF	
CSc1ccccc1-c1nc(C)c(-c2cccnc2)[nH]1	27521230	ODVGVEOFZRJJJF-UHFFFAOYSA-N	281.384	4.169	0	1	CIAF	
C[C@@H]1c2c([nH]c3c(Cl)cccc23)C[C@H]2CCN(C)C[C@H]12	73164919	VEUXYGZLUPKDJO-DMDPSCGWSA-N	288.822	4.049	0	1	CIAF	
CC1(C)CCc2c(c3ccccc3c3ncoc23)O1	96932801	JEAZVBFFBRWIJD-UHFFFAOYSA-N	253.301	4.085	0	1	CIAF	
CCCCNc1nc2cc(Cl)ccc2nc1SC	299858087	QFWJHNIUNCEGIV-UHFFFAOYSA-N	281.812	4.217	0	1	CIAF	
CSCC(C)(C)c1nc2ccc(Cl)c(C)c2[nH]1	586969023	MJLPTXLCLHQWOB-UHFFFAOYSA-N	268.813	4.165	0	1	CIAF	
CCC(CC)(CC)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587404227	CSAROGUDKONTCV-HNNXBMFYSA-N	275.392	4.127	0	1	CIAF	
Fc1ccc2c(-c3ccccn3)c(C3CC3)[nH]c2c1	587636893	OIEQKPYRMCFXKC-UHFFFAOYSA-N	252.292	4.246	0	1	CIAF	
C/C(=C/c1nc2ccc([C@@H](N)N=O)cc2[nH]1)C1CCCCC1	587968617	SNSFDRCUTDJQSA-CCCPALQASA-N	298.390	4.270	0	1	CIAF	
CC1=C[C]2N(C=C1)C=C(C)N2Cc1cc(C)cc(C)c1	2356825220	HBSXFWUJAKPICQ-UHFFFAOYSA-N	265.380	4.245	0	1	CIAF	
CC1=CC[C@H](Br)C(C)(C)[C@]12CC[C@]1(C)O[C@@H]1C2	1574729	VPLRWHUXYUWXPS-NEBZKDRISA-N	299.252	4.454	0	1	CIAF	biogenic
FC(CNCc1ccc(F)cc1)=C1CCCCC1	13611595	WTEUADIZKYHXJG-UHFFFAOYSA-N	251.320	4.103	0	1	CIAF	
CCN(CC)[C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@H]1C2	27655541	YQUOFXAOGTXBME-HFTRVMKXSA-N	255.405	4.210	0	1	CIAF	
CCC[C@@H](c1ccc(Cl)cc1)[C@H]1CCCCN1	35090384	OICPVJMMZDEJMO-LSDHHAIUSA-N	251.801	4.366	0	1	CIAF	in-vivo
CN(C)[C@@H]1CC[C@@H](c2c[nH]c3c(Cl)cccc23)C1	64448963	PDSOEIDGYRDWNS-GHMZBOCLSA-N	262.784	4.019	0	1	CIAF	
O=c1ccc2cc(-c3ccc(Cl)s3)ccc2o1	72127982	QUVSVZUXHYFPLJ-UHFFFAOYSA-N	262.717	4.175	0	1	CIAF	
c1ccc2c(c1)[C@@H]1CC3C[C@@H]2CC(N2CCCCC2)(C1)O3	101932339	NVIWIVUMBOPMRK-JYMZVQIXSA-N	283.415	4.022	0	1	CIAF	
CCCCN(CCC)[C@H]1CCc2c(cccc2OC)C1	169329496	RPMUXHCFTCTFRF-INIZCTEOSA-N	275.436	4.065	0	1	CIAF	
CC(C)(C)c1ccc2nc(C(C)(C)Cl)[nH]c2c1	587007010	AMVVTBBTASDSAR-UHFFFAOYSA-N	250.773	4.334	0	1	CIAF	
Fc1cc(Cl)cc2nc(-c3cnc(Cl)s3)[nH]c12	587023867	VUNHSNODSCJEDG-UHFFFAOYSA-N	288.134	4.132	0	1	CIAF	
Cc1cncc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc12	587034115	PBTKOBUJWXXQED-VIFPVBQESA-N	283.400	4.120	0	1	CIAF	
Cc1cc2[nH]c(-c3cc4c(s3)CCC4)nc2cc1F	587037076	RIHHJFBTVSSFQC-UHFFFAOYSA-N	272.348	4.228	0	1	CIAF	
Cc1cc2nc(CCc3ccccc3Cl)[nH]c2cc1F	587059295	NWJXOQCZPPKAGP-UHFFFAOYSA-N	288.753	4.449	0	1	CIAF	
Oc1ccc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c2c1	587085898	NANQFXAFIJHKHM-UHFFFAOYSA-N	295.729	4.137	0	1	CIAF	
C[C@@H]1C[C@H](CCCCCCN(C)C)[C@@H]2CCCN(C)[C@H]2C1	2356527700	HGLGMSLCYPFSOU-XWSJACJDSA-N	294.527	4.255	0	1	CIAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H]3CC[C@@H](C)[C@@]2(CC3(C)C)[C@@H]1C	2356727068	FZEDQUWDRAHGQW-VPGMKPDPSA-N	264.409	4.037	0	1	CIAF	
CCCCCCO[C@@H]1CC[C@@H](OCc2ccccc2)O1	2356829968	JCNKJRWUXUAACA-IRXDYDNUSA-N	278.392	4.263	0	1	CIAF	
CC(C)c1ccc2c(c1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)C(N)=O	3978613	AKKQGFKWEDCWJK-DFQSSKMNSA-N	299.458	4.306	0	3	CIAF	biogenic,in-vitro
C=Cc1ccc(C[C@@]2(C)C(=O)Nc3ccc(Cl)cc32)cc1	61903161	RYRUHRVYPDJCRV-GOSISDBHSA-N	297.785	4.436	0	3	CIAF	
CCc1cccc(N(C)C(=N)Nc2ccc(Cl)cc2)c1	13776036	IQDQTHYUBCFPCO-UHFFFAOYSA-N	287.794	4.385	0	1	CIAF	
Fc1ccc(SCC2CCN(CCC3CC3)CC2)cc1	27431626	OFCRYZNFAWFDNB-UHFFFAOYSA-N	293.451	4.430	0	1	CIAF	
CCc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1	103283125	VXROAGHTAVWQEA-HNNXBMFYSA-N	287.309	4.045	0	1	CIAF	
Cc1cccc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1C	142532651	VEZJXGPLGVQOJN-GTNSWQLSSA-N	258.361	4.002	0	1	CIAF	
FC(F)(F)c1ccc(-c2cnc3ccc(Cl)nn23)cc1	146699496	RUXUZBIASAPEFP-UHFFFAOYSA-N	297.667	4.069	0	1	CIAF	
Cc1cc2nc(/C=C/c3ccccc3C(=O)O)[nH]c2cc1C	586878840	HQYCYOXKBIQPSR-BQYQJAHWSA-N	292.338	4.048	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc(C(C)(C)C)nc2[nH]1	586886949	DULDBRAJTWTFSA-QFYYESIMSA-N	257.381	4.159	0	1	CIAF	
FC1(F)Oc2cc3nc(C4(F)CCCCC4)[nH]c3cc2O1	587132523	RXAOPRBOTADHKB-UHFFFAOYSA-N	298.264	4.013	0	1	CIAF	
CC(C)[C@@H](c1nc2ccc(C(C)(C)C)cc2[nH]1)N(C)C	587198798	PPWQYXNFOOAQTP-HNNXBMFYSA-N	273.424	4.119	0	1	CIAF	
CC(C)[C@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587522591	FWWURJYAZZRQQR-VQIMIIECSA-N	284.399	4.335	0	1	CIAF	
O=C(O)c1[nH]c2cccc(F)c2c1-c1ccc(Cl)cc1	587633256	WYKHUSVLKUMZKA-UHFFFAOYSA-N	289.693	4.326	0	1	CIAF	
COc1c(-c2ccc(F)c(F)c2)[nH]c2cc(F)ccc12	587634666	OLKABEUBCBYPCI-UHFFFAOYSA-N	277.245	4.261	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@]1(COC)CC(C)C	963222704	CEUNZTIBQJYLOE-VQIMIIECSA-N	289.463	4.231	0	1	CIAF	
Cc1ccc2[nH]c3c(c2c1)CC[C@@H](NCc1ccccc1)C3	1772589494	RWURWKFGBWVGNH-MRXNPFEDSA-N	290.410	4.123	0	1	CIAF	
COc1cc2c(cc1Oc1ccccc1)CCN1CCC[C@@H]21	1772604157	JEYLZZRJXDIHSN-KRWDZBQOSA-N	295.382	4.181	0	1	CIAF	
CO[C@@](C)(C=Cc1cc(O)ccc1O)CCC=C(C)C	2356401860	QUPBFABSSBYELF-QGZVFWFLSA-N	276.376	4.263	0	1	CIAF	
CC(=O)OCC1=CC[C@@]2(C)C[C@H]1[C@@]1(C)CCC[C@]21C	2356765843	RNPCIAPLYQGCAJ-YYIAUSFCSA-N	262.393	4.102	0	1	CIAF	
COc1cc(O)c(Cl)c2cc(-c3ccc(O)cc3)oc12	28391555	LBHMZZJMZZTTAJ-UHFFFAOYSA-N	290.702	4.173	0	1	CIAF	
CC[C@@](C)(Cc1ccc(O)cc1)c1ccc(O)cc1	45244849	SVTOZBWTNXWWDH-KRWDZBQOSA-N	256.345	4.008	0	1	CIAF	
CN1CCC=C(c2ccc(Oc3ccccc3)cc2)C1	45337382	QZZNHTYXVGAYMS-UHFFFAOYSA-N	265.356	4.198	0	1	CIAF	
C[C@@]12CCC[C@]3(C)[C@H](CC1)CC1=C(C(=O)O)CC[C@@]123	103525100	SDJCXAMXGXZKCP-GAEVZRCVSA-N	260.377	4.158	0	1	CIAF	biogenic,in-vitro
CC(C)COC(=O)c1cccc2c1-c1ccccc1[C@H]2N=O	169687859	IZTUXQCHDRJIEU-QGZVFWFLSA-N	295.338	4.336	0	1	CIAF	
O=C(c1ccc(C(F)(F)F)cn1)c1coc2ccccc12	404278431	CHGQRQBCFGBHTF-UHFFFAOYSA-N	291.228	4.078	0	1	CIAF	
Cc1noc(C)c1-c1ccc2c(c1)C(C)(C)C(=O)C(C)(C)N2	473127339	VWCZQZNHWPQZGT-UHFFFAOYSA-N	298.386	4.009	0	1	CIAF	
CC(=O)c1ccc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2c1	587132638	GPQJJZCYZDLVNK-UHFFFAOYSA-N	286.281	4.019	0	1	CIAF	
CC(C)CSCc1cc2c3c(cccc3n1)CC2	587216934	RNEKQXJKJMFVQL-UHFFFAOYSA-N	257.402	4.223	0	1	CIAF	
O=C1C[C@@]2(CCC[C@@H]2C2CC2)Oc2c1ccc1c2CCCC1	587520695	AJJYBCIXXIBDFU-YLJYHZDGSA-N	296.410	4.480	0	1	CIAF	
CCCCCC[C@H](O)C=CC=CC=CCCCC(=O)O	2356399089	MLTVEFDQTCQSSZ-INIZCTEOSA-N	280.408	4.241	0	1	CIAF	
CC[C@@H]1C[C@@H]2CCc3[nH]c4ccccc4c3CCN(C2)C1	13399818	KFWYCGGJKBFGRT-CABCVRRESA-N	282.431	4.005	0	1	CIAF	
CC(C)CCc1cc(NCC(C)C)nc(NCC(C)C)n1	13559143	FELVKNQXOFEZOY-UHFFFAOYSA-N	292.471	4.201	0	1	CIAF	in-vivo
CCn1c(-c2ccc(O)cc2)c(C)c2cccc(O)c21	29225487	BKTRLWUZAFSHIE-UHFFFAOYSA-N	267.328	4.048	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1	586883045	FLBHAYVWDHNZCP-RSLFNQERSA-N	284.378	4.478	0	1	CIAF	
Clc1nccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586884249	PDOXIZHJIVYRTP-YPIXOSSWSA-N	287.794	4.079	0	1	CIAF	
Cc1cc(C)c2[nH]c(C[C@H](N)c3ccccc3Cl)nc2c1	587057849	SEMBSKJMLNWVAU-AWEZNQCLSA-N	299.805	4.076	0	1	CIAF	
Cc1cccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c12	587080367	MJLDKSYWKXAQSF-CQSZACIVSA-N	284.746	4.201	0	1	CIAF	
Cc1cccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c12	587160618	DUGOUQSWUPHQRV-ZIAGYGMSSA-N	266.319	4.282	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C[C@@H](C)c1ccc(C)o1)O2	587403401	HOTYHDWSUUFSJI-DGCLKSJQSA-N	299.370	4.006	0	1	CIAF	
CO[C@H](C)c1ccc(-c2[nH]c3cccc(F)c3c2N)cc1	587635687	LSMKGIRNQCUIDJ-SNVBAGLBSA-N	284.334	4.264	0	1	CIAF	
CC[C@H](C)c1nc2ccc(Br)c(C)c2[nH]1	587956507	RWIRONKHNYULGR-ZETCQYMHSA-N	267.170	4.147	0	1	CIAF	
CC(C)CC(=O)Nc1cc(-c2ccccc2)ccc1O	1857552641	ALWYXSAMNIKXSB-UHFFFAOYSA-N	269.344	4.044	0	1	CIAF	
C=Cc1ccc(C[C@@]2(C)C(=O)Nc3c(Cl)cccc32)cc1	61906718	UFTLMBOVIADFPH-GOSISDBHSA-N	297.785	4.436	0	3	CIAF	
C[C@H]1CN(CC[C@@H]2C=CCC2)CC[C@@]1(C)c1cccc(O)c1	13833038	YWZUUFDAUPXJHU-SQGPQFPESA-N	299.458	4.348	0	1	CIAF	
Fc1ccc([C@H]2SC3(CCNCC3)c3ccccc32)cc1	27870741	MEYLFCVUZSVZRW-QGZVFWFLSA-N	299.414	4.241	0	1	CIAF	
CC(=O)O[C@H]1C=C(C)[C@@H]2CC(=C(C)C)C[C@H]2[C@@H](C)C1	31356996	UAVFEMBKDRODDE-STECZYCISA-N	262.393	4.267	0	1	CIAF	endogenous,in-man
C[C@]12CCCCC1=CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12	36289370	SVDSXMKJDCDWLU-QYESJMSASA-N	286.415	4.087	0	1	CIAF	
Fc1ccc(Oc2ccccc2C2CCNCC2)cc1	45316616	BXXRQIARNFYYBC-UHFFFAOYSA-N	271.335	4.085	0	1	CIAF	in-vivo
Nc1cc2c(Oc3ccc(Cl)cc3)cncc2s1	63539458	FTOZKRZEPRFQLJ-UHFFFAOYSA-N	276.748	4.324	0	1	CIAF	
COc1ccc2c(c1)oc1cccc(CNC(C)C)c12	103252010	IGFHLBTUVSKECP-UHFFFAOYSA-N	269.344	4.093	0	1	CIAF	
C[S@](=O)(=Nc1ccc(C(F)(F)F)cc1)c1ccccc1	137331996	GKHOMOKIJWOGMS-HXUWFJFHSA-N	299.317	4.494	0	1	CIAF	
CC(C)COc1cccc(OCc2nc3ccccc3[nH]2)c1	145635150	XIUZKYYDRAWPFE-UHFFFAOYSA-N	296.370	4.177	0	1	CIAF	
COc1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12	168822216	ISWUNFXTQAGVIT-UHFFFAOYSA-N	295.182	4.281	0	1	CIAF	
COc1ccc([C@@H]2CC[C@H](c3ccccc3)O2)cc1	219335422	SWHPMLPSMGMATL-SJORKVTESA-N	254.329	4.288	0	1	CIAF	
FC(F)(F)CCCc1cc2c3c(cccc3n1)CC2	587210278	MOKYMOGSDGZRET-UHFFFAOYSA-N	265.278	4.218	0	1	CIAF	
O=C(c1cc(Cl)ccn1)c1coc2ccc(Cl)cc12	587279119	WPNGNSCDCOOKHE-UHFFFAOYSA-N	292.121	4.366	0	1	CIAF	
Cc1ccc(Nc2nnc(-c3c[nH]c4ccccc34)o2)cc1	1772646973	LYRKIEPYRLSDDC-UHFFFAOYSA-N	290.326	4.270	0	1	CIAF	
Cc1ccc(C[C@H](CCn2cncn2)c2ccccc2)cc1	1857634028	MRRFKECKNAOPCM-IBGZPJMESA-N	291.398	4.003	0	1	CIAF	
CCCC[C@@H](CC)COc1cccc(-c2ncno2)c1	1857753322	XELDQGIQCBAURT-CYBMUJFWSA-N	274.364	4.332	0	1	CIAF	
O=c1cc(-c2ccccc2)oc2cc3occc3cc12	28642041	RIFWZGCPXPFPAY-UHFFFAOYSA-N	262.264	4.206	0	1	CIAF	
Cc1ccc2ccc(-c3cccc(Br)c3)nc2n1	28826049	YAOUIVOXDAAEBA-UHFFFAOYSA-N	299.171	4.368	0	1	CIAF	in-vivo
O[C@H]1CCCC1(Cc1ccccc1)Cc1ccccc1	38921065	MSJGQZXPPBXPBA-SFHVURJKSA-N	266.384	4.003	0	1	CIAF	in-vivo
O=Cc1c(Nc2ccccc2)oc2ccc(Cl)cc2c1=O	141117874	BCKHKVKDVRMIRP-UHFFFAOYSA-N	299.713	4.003	0	1	CIAF	
Cc1ccsc1[C@@H]1C[C@H]2Cc3cc(F)ccc3N1O2	169551179	MQSYRVZTNITHDK-OCCSQVGLSA-N	275.348	4.003	0	1	CIAF	
Fc1ccccc1-c1cccc(-c2nc3cccnc3[nH]2)c1	587153091	LGAPQPOPBGDQON-UHFFFAOYSA-N	289.313	4.431	0	1	CIAF	
C[C@]12Cc3c(nc4cccc5c4c3CC5)C=C1CCCC2=O	587214458	ANEQJNSNJANSMI-FQEVSTJZSA-N	289.378	4.032	0	1	CIAF	
Cc1[nH]c2c(C)cc(Cl)cc2c1-n1nnc2ccccc21	587627497	YZNWIFKDKJOYCD-UHFFFAOYSA-N	296.761	4.172	0	1	CIAF	
COc1ccc(-c2nc3cc(C)cc(C)c3[nH]2)c(OC)c1C	587787101	KMXZROSDSGJXSV-UHFFFAOYSA-N	296.370	4.172	0	1	CIAF	
C(=C1\CCCN=C1c1cccnc1)\c1c[nH]c2ccccc12	3948069	OHJAPPGRBLPQFE-SDNWHVSQSA-N	287.366	4.229	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2cccc(C(C)=O)c2[C@@H]1C	13740178	XNWAWODVOOTTKE-RDTXWAMCSA-N	287.447	4.430	0	1	CIAF	
C=C/C(C)=C\CC[C@@H](C)Cc1cc(C(=O)OC)co1	15120758	WAKUNXXLXARPFV-FFXRNRBCSA-N	262.349	4.157	0	1	CIAF	
C[C@]12C=CC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2	15204483	CRMOMCHYBNOFIV-ZJPYXAASSA-N	254.373	4.414	0	1	CIAF	
O=Nc1c(O)n(Cc2ccc(Cl)cc2)c2ccccc12	101708326	ZYKVVQSFNRWTTL-UHFFFAOYSA-N	286.718	4.447	0	1	CIAF	
Clc1ccc2nc(-c3ccoc3C3CC3)[nH]c2c1	586901613	OCRMUWQWBRDWFA-UHFFFAOYSA-N	258.708	4.354	0	1	CIAF	
Cc1cc(Cl)cc2nc(C(F)(F)c3ccccn3)[nH]c12	587089284	OUGBGGZWEUCUPB-UHFFFAOYSA-N	293.704	4.060	0	1	CIAF	
C[C@@H]1Cc2c1nc1cccc3c1c2-c1ccccc1C3=O	587208511	XLDGTQIZOUBYOJ-SNVBAGLBSA-N	271.319	4.106	0	1	CIAF	
CC(C)c1nc(-c2cc3c4c(cccc4n2)CC3)co1	587211937	JKBDWOSIOHXQSB-UHFFFAOYSA-N	264.328	4.112	0	1	CIAF	
CCC[C@H](C)[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587440566	BVFQTZHEDCNDBF-FVMIAERFSA-N	288.387	4.028	0	1	CIAF	
Cc1ccc2c(c1C=CC=CC(=O)O)[C@H](C)C[C@H](C)C2	2356689337	GCHCATJQYLAKIS-GXTWGEPZSA-N	270.372	4.335	0	1	CIAF	
C1CCN(CC2CC2)[C@H](C2C3CC4CC(C3)CC2C4)C1	3654566	DKUSLHULESVYCZ-YXOSVLIBSA-N	273.464	4.323	0	1	CIAF	
Cc1ccc(O[C@H](c2ccc(F)cc2)[C@H]2CCCNC2)cc1	13530735	APDAFEORIXULGY-QFBILLFUSA-N	299.389	4.254	0	1	CIAF	
Clc1ccc(CCC[C@@H]2CC3CCN2CC3)cc1	26377279	YCVYZPFXIFECLL-MRXNPFEDSA-N	263.812	4.147	0	1	CIAF	
F[C@@H]1CCNC[C@@H]1c1c(-c2ccccc2)[nH]c2ccccc12	29340001	QAMSRCBRYCCTDQ-JKSUJKDBSA-N	294.373	4.250	0	1	CIAF	
Oc1ccc(C[C@@H]2CC(CCCc3ccccc3)=NO2)cc1	49073502	WKGNCMOECXFUMW-LJQANCHMSA-N	295.382	4.103	0	1	CIAF	
CC(=O)N1c2ccccc2[C@@H](Nc2ccc(C)cc2)C[C@H]1C	59223319	BCTUGSMESGXLNG-KDOFPFPSSA-N	294.398	4.293	0	1	CIAF	
Cc1ccc([C@@H]2C[C@@H]3Cc4cc(C)ccc4N2O3)cc1	96900629	QSDZWZATFGMFRW-WMZOPIPTSA-N	265.356	4.111	0	1	CIAF	
CCCc1cc(-c2nc(-c3ccccn3)cs2)ccn1	299826708	HUQGPNIOCHMGOQ-UHFFFAOYSA-N	281.384	4.220	0	1	CIAF	
Cc1cc(C)c2[nH]c(CCC(=O)c3ccc(F)cc3)nc2c1	587164148	ZNISDVUBVDWBGP-UHFFFAOYSA-N	296.345	4.134	0	1	CIAF	
Clc1cnc2c(c1)-c1nc3cccc4c3c(c1CC2)CC4	587208881	DANZHKRWBZFROB-UHFFFAOYSA-N	292.769	4.147	0	1	CIAF	
Nc1cc(-c2nc3ccc(Cl)nc3[nH]2)c2ccccc2c1	587252313	WDYBYRZHDPLMFN-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
CCCc1c(O)ccc2c1OC1(CC2=O)CC2(CCC2)C1	587480504	LAHNZHWXXXPNRX-UHFFFAOYSA-N	286.371	4.013	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@]1(CCCC[C@H]1C)CC2=O	587487479	ZXTPDFYGJSJYHL-XIKOKIGWSA-N	288.387	4.259	0	1	CIAF	
Cc1c2n(c3ccccc13)C[C@@H](C)O[C@@H]2c1ccccc1	653822796	BQYQTSNUGDOYNM-BFUOFWGJSA-N	277.367	4.458	0	1	CIAF	
Cn1ccc2c(N3CCCCC3)cc3c(c21)[C@H]1CC[C@H]3O1	102914321	WDEXBFCRLFPYHS-HZPDHXFCSA-N	282.387	4.075	0	3	CIAF	
C/C=C\COc1cc(NC(=S)OC(C)C)ccc1Cl	4807004	LBYJZZVZGAZWLU-PLNGDYQASA-N	299.823	4.417	0	1	CIAF	
CC(C)c1nc(=O)c2ccccc2n1-c1ccc(Cl)cc1	27652764	GRATUILGBACQAO-UHFFFAOYSA-N	298.773	4.163	0	1	CIAF	
Nc1ccc(-c2ccc(-c3cccc(O)c3)s2)cc1	45300071	BNYHUPLHWRHEEI-UHFFFAOYSA-N	267.353	4.370	0	1	CIAF	
CCCCCC(=O)CCCCCCCC(=O)OC	196686055	OMRYXFSLSMMHRL-UHFFFAOYSA-N	256.386	4.040	0	1	CIAF	
Cc1ccc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c2c1C	587113181	SQOKGTGYXFRFMX-UHFFFAOYSA-N	293.292	4.204	0	1	CIAF	
CSc1ccc2nc(-c3ccc(C)cc3F)[nH]c2c1	587146146	BAFNQVYAAUXLEI-UHFFFAOYSA-N	272.348	4.399	0	1	CIAF	
COc1cccc(C)c1-c1nc2cc(C)c(C)cc2[nH]1	587787482	ULHKVAQDJXHTTO-UHFFFAOYSA-N	266.344	4.164	0	1	CIAF	
CCC[C@H](c1nc2cc(OC)cc(OC)c2[nH]1)C(C)C	587955049	IWFVBOYSUCXGTE-LBPRGKRZSA-N	276.380	4.120	0	1	CIAF	
FC(F)(F)c1cccc2nc(C=C3CCC3)[nH]c12	587965838	YRPXFYVLEBRNLZ-UHFFFAOYSA-N	252.239	4.149	0	1	CIAF	
c1ccc2c(c1)Cc1c(-c3ccncc3)nc3cccnc3c1-2	653722885	MQBOWHLDKRJMEK-UHFFFAOYSA-N	295.345	4.263	0	1	CIAF	
Oc1ccc(C=CCNCc2cccc3ccccc23)cc1	2356682959	BPVKVUNWQCYXNL-UHFFFAOYSA-N	289.378	4.348	0	1	CIAF	
CC(=O)O[C@@H]1C2=C(CC[C@H]2C)[C@@H](C(C)C)CC1(C)C	13379039	FJYZZMXSPUGOKQ-DJSGYFEHSA-N	264.409	4.347	0	1	CIAF	
COc1ccc(C2CCC(=O)CC2)cc1OC1CCCC1	13778879	LPZMRVKAJJEVKM-UHFFFAOYSA-N	288.387	4.243	0	1	CIAF	
COc1ccc2c(c1)O[C@H]1c3cc4ccoc4cc3OC[C@@H]21	14612856	ULQNMSRMOWJVNK-KSSFIOAISA-N	294.306	4.051	0	1	CIAF	
CC(C)N(C)[C@@H]1C(c2ccccc2)=C[C@H]2CC[C@@H]1C2	27655544	UNPPYPLDKQOCMW-LESCRADOSA-N	255.405	4.209	0	1	CIAF	
CCc1cccc2c3c([nH]c12)[C@](C)(CC(=O)O)CCCC3	39202927	ANCQCANKLZYCGU-SFHVURJKSA-N	285.387	4.189	0	1	CIAF	
C[C@@H](c1c[nH]c2ccc(F)cc12)N(O)Cc1ccccc1	71340867	GTYZXPAMZDHMDU-LBPRGKRZSA-N	284.334	4.259	0	1	CIAF	
COc1c(Nc2ccc(C(=O)O)cc2)ccc2ccccc12	95556221	SVFNGQVLLCXZMY-UHFFFAOYSA-N	293.322	4.290	0	1	CIAF	
CC(C)CCCCCCC/C=C\C(=O)NC1CC1	263614634	PLOSOTZQUBEGJE-LUAWRHEFSA-N	251.414	4.208	0	1	CIAF	in-vitro
Cc1c([C@H]2CC[C@]3(C)[C@@H](O)CC[C@@H]3C2)cc(F)c(O)c1F	299834264	RPQLCXCNYUKCDF-UOHMRFDXSA-N	296.357	4.024	0	1	CIAF	
FC(F)(F)Oc1cccc2nc(C3=CCCC3)[nH]c12	586883432	JQRBKFDNGOCDOD-UHFFFAOYSA-N	268.238	4.029	0	1	CIAF	
CCOCc1ccc(-c2nc3cc(Cl)ccc3[nH]2)o1	586902535	FSCKDLHLKRVCHP-UHFFFAOYSA-N	276.723	4.013	0	1	CIAF	
CCOc1cc(-c2nc3cc(C)c(F)cc3[nH]2)ccc1C	587778857	VTWSIVAUINSIEF-UHFFFAOYSA-N	284.334	4.385	0	1	CIAF	
Fc1ccc(-c2csc(-c3ccc4nc[nH]c4c3)n2)cc1	587923149	RERSJSJJEADPSL-UHFFFAOYSA-N	295.342	4.493	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@H]2c1cc(F)c(F)c(F)c1	963009406	LWCRATDDVRNQLO-AWEZNQCLSA-N	297.345	4.017	0	1	CIAF	
Cc1cc(N)cc(Nc2cc(Cl)cc(Cl)c2)n1	1772605656	VBTHCHWEMYKTOT-UHFFFAOYSA-N	268.147	4.023	0	1	CIAF	
CCC=CCC=CCC1=C2NC(=N)N[C@@H]3CC[C@H](C[C@H]1C)[C@@H]23	2356524547	JFBLVWHZZBLOBI-MUIFIZLQSA-N	299.462	4.105	0	1	CIAF	
CCn1c(C(C)C)nc2cc(Cl)c(Cl)cc21	28890039	AQDWDXUQXZNCBC-UHFFFAOYSA-N	257.164	4.486	0	1	CIAF	
CCc1ccc2nc(N3CCCCCC3)cc(C)c2c1	70463115	DBIKSNROXKKDCG-UHFFFAOYSA-N	268.404	4.486	0	1	CIAF	
Cc1cccc(NC(=O)C/C=C/c2ccccc2)c1	72115007	PZUANWVMBRAJCU-UXBLZVDNSA-N	251.329	4.037	0	1	CIAF	
C[C@@H]1c2c([nH]c3cccc(Cl)c23)C[C@@H]2CCN(C)C[C@@H]21	73165384	WSIMKDRRKSGKNF-SDDRHHMPSA-N	288.822	4.049	0	1	CIAF	
O=C(O)CC/C=C\C[C@H]1[C@@H](c2cccnc2)[C@@H]2CC[C@@H]1C2	100021541	WDQMLODRNDPFTE-WDMYQUMBSA-N	285.387	4.022	0	1	CIAF	
O=c1c(/C=C\c2cccnc2)coc2ccc(Cl)cc12	103232381	JQBOZHRJYLNIRN-ARJAWSKDSA-N	283.714	4.012	0	1	CIAF	
CC(=O)OC1[C@]2(C)CCC[C@]1(C)[C@H]1CC(C)(C)C[C@@H]12	104372602	UMESJHMLICGCDG-WRFANHODSA-N	264.409	4.181	0	1	CIAF	in-man
Cc1ccc(-c2nn(-c3ccccc3)cc2CN=O)cc1	169689622	UGBULXFQBRAYAV-UHFFFAOYSA-N	277.327	4.114	0	1	CIAF	
Clc1nccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586884248	PDOXIZHJIVYRTP-DJQAVVSRSA-N	287.794	4.079	0	1	CIAF	
Oc1ccc2scc(-c3nc4ccccc4[nH]3)c2c1	587032556	KOUJBOROPSLNNU-UHFFFAOYSA-N	266.325	4.150	0	1	CIAF	
Cc1cnc2[nH]c(-c3c(Cl)[nH]c4ccccc34)nc2c1	587087225	JMKQKUPLCCLXAG-UHFFFAOYSA-N	282.734	4.068	0	1	CIAF	
CC(C)=CCC[C@]1(C)NCCc2cc(C)c(F)cc21	962372088	GYRQTZDYGVIXPG-KRWDZBQOSA-N	261.384	4.241	0	1	CIAF	
CC(C)=CCCC(C)=CCOc1cc(C(=O)O)ccc1O	2356682229	PCIWHHWVYOFPEM-UHFFFAOYSA-N	290.359	4.162	0	1	CIAF	
COc1cccc(Nc2nccc(-c3ccc(C)s3)n2)c1	26660672	UMGLXBVUJZPXFK-UHFFFAOYSA-N	297.383	4.266	0	1	CIAF	
CC[C@@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C	28645662	NLRJGBFARIFMGP-YXJUNQHRSA-N	250.426	4.246	0	1	CIAF	
Fc1cc(-c2nc3ccccc3o2)c(F)c(F)c1F	103177191	IPUUKVBERFEESA-UHFFFAOYSA-N	267.181	4.051	0	1	CIAF	
CCN(CC)Cc1cccc2oc3cc(OC)ccc3c12	103252018	PKRJYQBHUXGYND-UHFFFAOYSA-N	283.371	4.436	0	1	CIAF	
O=NC=C1C=CN(Cc2ccc(Br)s2)C=C1	139439541	LOPOIARNVKGLEM-UHFFFAOYSA-N	297.177	4.004	0	1	CIAF	
Cc1c(Br)ccc2nc(C3=CCCC3)[nH]c12	586883890	MPXSOFPZYFJHQN-UHFFFAOYSA-N	277.165	4.201	0	1	CIAF	
Cc1cc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2cc1C	587035184	MXKVTUSIKKXHDI-HNNXBMFYSA-N	298.411	4.098	0	1	CIAF	
Cc1c(Cl)ccc2nc(COc3ccc(F)cc3)[nH]c12	587169550	ZBBOSWLRHXGERA-UHFFFAOYSA-N	290.725	4.243	0	1	CIAF	
Cc1ccc(C)c2[nH]c(-c3ccc(Cl)nc3F)nc12	587177678	TXBUPXBQOLQAML-UHFFFAOYSA-N	275.714	4.034	0	1	CIAF	
CCc1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1	587959360	DGJQARWPCGFOIT-HOTGVXAUSA-N	276.383	4.472	0	1	CIAF	
CCCCCCc1c(C)cc(C)c2[n+]1C[C@@H](C)C=C2	1911572988	KOKHGAUGAQCBEK-AWEZNQCLSA-N	258.429	4.377	0	1	CIAF	
CC=Cc1ccc(Oc2ccc(O)cc2)c([C@H](C)CO)c1	2356561674	IGFDQFOKFLCXFX-CYBMUJFWSA-N	284.355	4.313	0	1	CIAF	
CCc1ccc([C@H](O)c2nc(-c3ccc(C)cc3)c[nH]2)cc1	61906423	LTSNRFAHUPJLDY-SFHVURJKSA-N	292.382	4.029	0	3	CIAF	
Nc1nc2c(s1)Cc1cc(-c3cccc(F)c3)ccc1-2	13652955	GYQOEHOTSZPKBU-UHFFFAOYSA-N	282.343	4.103	0	1	CIAF	
COc1c(C(C)(C)C)cc(C)c(Nc2ncc[nH]2)c1C	13760749	AZADEQYOIWOMER-UHFFFAOYSA-N	273.380	4.076	0	1	CIAF	
CSC1=Nc2ccccc2C[C@H](c2ccccc2)N1C	27326892	NWFMBCUMMSBOHW-MRXNPFEDSA-N	282.412	4.266	0	1	CIAF	
Cc1ccc2cnc(-c3cc(Cl)cc(Cl)c3)nc2n1	28826513	FLUVRVSFPUILNW-UHFFFAOYSA-N	290.153	4.307	0	1	CIAF	
CC[C@H](C)CNc1cc(-c2cc(C)ccc2C)ncn1	82160539	ASUJKVXIYQLEGH-LBPRGKRZSA-N	269.392	4.218	0	1	CIAF	
CCC[C@H]1[C@H](c2ccc(F)cc2)C[C@@H]2CC(F)(F)[C@@H]1N2C	100858018	ZYGIBURKMBXCNI-FXUDXRNXSA-N	297.364	4.437	0	1	CIAF	
C=C/C(C)=C\CC/C(C)=C/c1cc(C(=O)OC)co1	103283679	SOGGMEVKELOHJA-KOPDLMNGSA-N	260.333	4.382	0	1	CIAF	
COc1c2ccoc2nc2c(OCC=C(C)C)cccc12	215506028	XWDZOEGDECEXSR-UHFFFAOYSA-N	283.327	4.335	0	1	CIAF	
COc1ccc([C@@H]2Nc3ccccc3[C@H]3CCCO[C@@H]23)cc1	299849603	OPSHEGFUISGCGA-NZSAHSFTSA-N	295.382	4.125	0	1	CIAF	
C1=C(c2nc3ccc(Sc4ccccc4)cc3[nH]2)CCO1	586913871	UHRBGXWBRMOBQM-UHFFFAOYSA-N	294.379	4.475	0	1	CIAF	
Cc1cccc2nc(/C=C/c3ccc(F)cc3F)[nH]c12	587149401	GAZXSZYJSRMXHE-SOFGYWHQSA-N	270.282	4.320	0	1	CIAF	
FC(F)[C@H]1CCc2nc3cccc4c3c(c2CC1)CC4	587210615	SLHJMCHOLILNTE-LLVKDONJSA-N	273.326	4.094	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2cc3nc(O)[nH]c3cc2[nH]1	587968777	UAORUXRUNCTUFM-YRNVUSSQSA-N	296.374	4.295	0	1	CIAF	
Cc1c(-c2ccc(O)c3ncccc23)oc2ccc(O)cc12	653760626	IMNTVUUWCDEKTE-UHFFFAOYSA-N	291.306	4.368	0	1	CIAF	
CCC=CCC=CCC=CCCC=CC[C@@H](O)[C@H](C)N	2356595673	PEVJDMWZXLRJSP-ZWKOTPCHSA-N	277.452	4.280	0	1	CIAF	
Fc1ccc(CN2CC[C@H]3C=CCc4cccc(c43)C2)cc1	36388236	ORUBHOVBYDEUNS-QGZVFWFLSA-N	293.385	4.428	0	3	CIAF	
CCCOc1ccc(-c2nc(Cc3ccccc3)no2)cc1	3583860	ZXRDSQRIGCKOST-UHFFFAOYSA-N	294.354	4.116	0	1	CIAF	
O=C(O)CCc1ccc(NCc2ccc(Cl)s2)cc1	14978981	JQMBEYRWTAAUJJ-UHFFFAOYSA-N	295.791	4.031	0	1	CIAF	
COc1ccc(CCc2ccc3ccccc3c2)cc1O	26569393	AWZJEZRSZBCIRO-UHFFFAOYSA-N	278.351	4.339	0	1	CIAF	
CN1C(C2CC2)=Nc2ccccc2C[C@H]1c1ccccc1	101493003	IYAAAKFICUOWBV-SFHVURJKSA-N	276.383	4.356	0	1	CIAF	
CN(C)C12C[C@H]3CC(Cl)(C[C@@H](C1)c1ccccc13)C2	299840888	WOMDVLMPXVGGBS-ZPVISIIKSA-N	275.823	4.123	0	1	CIAF	
Cc1cc2[nH]c([C@H]3C[C@@H]3c3cccc(F)c3F)nc2c(C)n1	587153237	XHOBRRQBUOKKJP-NEPJUHHUSA-N	299.324	4.124	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3ccnc(Cl)c3[nH]2)c1	587161586	ONLSZZIBNMWUHA-WDEREUQCSA-N	287.725	4.022	0	1	CIAF	
O=C1CC2(CCC(F)CC2)Oc2c1ccc1c2CCCC1	587508467	PMBRBXFHPBSYQR-UHFFFAOYSA-N	288.362	4.182	0	1	CIAF	
CCN(CC)Cc1c(C)[nH]c2c(C)cc(Cl)cc12	587624107	CUJJHESUSUQZGB-UHFFFAOYSA-N	264.800	4.280	0	1	CIAF	
COc1cc(OC)cc([C@@H]2CC[C@@H](c3ccccc3)O2)c1	1857640895	KDUXVIHQMVJBPM-ROUUACIJSA-N	284.355	4.297	0	1	CIAF	
C[C@@H]1[C@H]2C=CC=C[C@@H]2CCN1Cc1c[nH]c2ccccc12	2356319603	QTWURKCKEDMFIS-BFYDXBDKSA-N	278.399	4.121	0	1	CIAF	
C1=C(c2cnccc2-c2ccccc2)[C@H]2CC[C@@H](CC1)N2	13537449	XEJZOIZREAEWFT-DNVCBOLYSA-N	276.383	4.046	0	1	CIAF	
CCc1ccc2oc(C(=O)Nc3ccc(C)cn3)c(C)c2c1	28575570	IVXOKESKLKPRGQ-UHFFFAOYSA-N	294.354	4.259	0	1	CIAF	
CCC(=CCC(=O)OCCC(=O)C(CC)CC)CC	197366772	FPWHKDBDECIWEO-UHFFFAOYSA-N	268.397	4.062	0	1	CIAF	
CC(C)=CCC[C@@H](C)C[C@@H]1CC(=O)c2cc(O)ccc2O1	299840635	VULWUTJWJMZERW-UKRRQHHQSA-N	288.387	4.499	0	1	CIAF	
c1ccc2[nH]c(-c3ccc(-c4nccs4)s3)nc2c1	587023930	SNALVIQFXMFREC-UHFFFAOYSA-N	283.381	4.415	0	1	CIAF	
Cc1cc(O)ccc1-c1cc2c3c(cccc3n1)CC2	587215654	LEMFWRLIXMFEEK-UHFFFAOYSA-N	261.324	4.014	0	1	CIAF	
COC(=O)Nc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1	587243074	DGFDODWACFLLBR-UHFFFAOYSA-N	295.342	4.025	0	1	CIAF	
Cc1c(-c2cc(F)cc(F)c2)[nH]c2c(C(=O)O)cccc12	587637663	MQJZPQLNTJLBAS-UHFFFAOYSA-N	287.265	4.120	0	1	CIAF	
CC1(C)CCC(Cc2nc3ccc(F)cc3[nH]2)CC1	587963583	OSNIDKLXWOQAER-UHFFFAOYSA-N	260.356	4.461	0	1	CIAF	
Cc1cc(Cl)c2c(c1)-c1sc(C(=O)O)cc1CC2	653692091	CLBIWTVNSHLFDF-UHFFFAOYSA-N	278.760	4.174	0	1	CIAF	
Cc1ccc(CCCCCCC(=O)N2CCCC2)cc1	1857556281	ZZNHIEZGGNOKNS-UHFFFAOYSA-N	273.420	4.110	0	1	CIAF	
CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]13CC(=O)[C@@H](CC[C@H]12)C3	2356609608	HKCBAZAJDJFSES-SKOJWQBXSA-N	288.431	4.167	0	1	CIAF	
C=CC=CCC=CCC=CCC=CCC[C@H](O)[C@@H](C)N	2356787192	BGURCEBDLFPFSC-MSOLQXFVSA-N	275.436	4.056	0	1	CIAF	
CCCC/C=C/Cc1[nH]c2ccccc2c(=O)c1C	1546616	IUTFNOOGPQDULV-VOTSOKGWSA-N	255.361	4.125	0	1	CIAF	
Clc1csc2ncnc(Nc3ccccc3)c12	59289772	OBHNPUMYQHGYJJ-UHFFFAOYSA-N	261.737	4.088	0	1	CIAF	
Clc1ccc(C2=NOCc3ccccc32)cc1Cl	103184834	QOBKNHXVHUMQAT-UHFFFAOYSA-N	278.138	4.276	0	1	CIAF	
Cc1ccc2c(ccc3nc(-c4ncccc4Cl)[nH]c32)n1	587065058	KYRYHPDNNMYJKN-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
Cc1cnc2[nH]c(-c3cc4ccccc4c(Cl)n3)nc2c1	587086170	VROZOOGRPUSLMO-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
COc1cccc(-c2nc(SC)c3ccccc3n2)c1	653871711	SAUVUKJMFHBLNQ-UHFFFAOYSA-N	282.368	4.027	0	1	CIAF	
C[C@]1([C@@H]2CC2(F)F)NCCc2c(Cl)cc(Cl)cc21	963119716	HOBRQAFZSUAYEB-RYUDHWBXSA-N	292.156	4.010	0	1	CIAF	
COc1cc(Nc2ccccc2C(=O)O)c2ccccc2c1	1857601114	PTOBLZWWTONUKU-UHFFFAOYSA-N	293.322	4.290	0	1	CIAF	
CCCCCC=CC=CCCC(=O)NCC(C)C	2356534458	ZZRUATRJSMWKIB-UHFFFAOYSA-N	251.414	4.232	0	1	CIAF	
CC1(C)C[C@@H]2CC[C@]3(C)[C@@H]2[C@@H](C[C@@]32C=Nc3ccccc32)N1	2356605390	FIDGCGMQVINZFW-GATGEHCGSA-N	294.442	4.217	0	1	CIAF	
Clc1cccc(-c2ccc3nccn3c2)c1Cl	61895598	NYSKBRAKDQRBPA-UHFFFAOYSA-N	263.127	4.308	0	3	CIAF	
CCCC(=O)Nc1c2c(nc3scc(C)c13)CCCC2	29311369	HITUJCCQHHNVFE-UHFFFAOYSA-N	288.416	4.222	0	1	CIAF	
C[C@@H]1c2c([nH]c3cccc(Cl)c23)C[C@H]2CCN(C)C[C@H]12	73165379	WSIMKDRRKSGKNF-QJPTWQEYSA-N	288.822	4.049	0	1	CIAF	
CCCC/C=C/[S@@](=O)c1cc(O)c2ccccc2c1O	169729657	HXWOELFSBHZPNB-JRMCHAMMSA-N	290.384	4.063	0	1	CIAF	
CCCCCC[C@@H]1c2nc(N)nc3c2[C@@H](CC3)C[C@H]1C	238789030	SJIJEEMIIPTZPK-AGIUHOORSA-N	273.424	4.182	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@H]3C[C@@]34CCc3ccccc34)nc2c1	586884005	GBESEGSMGVUADJ-AUUYWEPGSA-N	292.357	4.382	0	1	CIAF	
BrC1=Cc2nc3cccc4c3c(c2CC1)CC4	587209829	YZGXAVPXIWZFBT-UHFFFAOYSA-N	286.172	4.015	0	1	CIAF	
Cc1cc(C)cc(C(=O)[C@H]2NCCc3c2sc(C)c3C)c1	963034187	XXUAXPRCBQUUFR-MRXNPFEDSA-N	299.439	4.051	0	1	CIAF	
COc1cc(OC)cc(-c2cc3ccc(F)cc3cn2)c1	61968978	WWEBYULJPDOREV-UHFFFAOYSA-N	283.302	4.058	0	3	CIAF	
O=N/C=C1/C=Cc2cccc(OCc3ccccc3)c2N1	104027033	OHQOUAQZLIMMQW-PTNGSMBKSA-N	278.311	4.312	0	3	CIAF	
CC(C)c1ccccc1SCC(=O)C(F)(F)F	13859400	BBZUQRJLYMWCPI-UHFFFAOYSA-N	262.296	4.034	0	1	CIAF	
c1ccc(CN2CCC3(CCc4ccccc4C3)CC2)cc1	45259323	BWLYRCBLFWFPHN-UHFFFAOYSA-N	291.438	4.458	0	1	CIAF	
c1ccc(Cn2cc[n+](Cc3ccc4ccccc4c3)c2)cc1	58511720	FWJACXHESMEUOG-UHFFFAOYSA-N	299.397	4.025	0	1	CIAF	
CCCCc1ccc(-c2cc(NCC3CC3)ncn2)cc1	82160269	BXSXQOVFKRDUJF-UHFFFAOYSA-N	281.403	4.308	0	1	CIAF	
COc1ccc(-c2ccc(OC)c(OC3CCCC3)c2)cn1	96937566	CETVJWFHLFLBBR-UHFFFAOYSA-N	299.370	4.087	0	1	CIAF	
Oc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1	261184019	WVCDAHMFSDHOCK-UHFFFAOYSA-N	279.126	4.242	0	1	CIAF	
O=C1CCC[C@H](c2nc3cc(Cl)c(F)c(F)c3[nH]2)CC1	586884031	JLKAZBYLCIAEOM-ZETCQYMHSA-N	298.720	4.111	0	1	CIAF	
Fc1ccc2nc(C3=CCCC3)[nH]c2c1Br	586884203	OTUQBCJIEBWFQO-UHFFFAOYSA-N	281.128	4.032	0	1	CIAF	
Cc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1	586909354	YMVFRZXJAOCAFR-UHFFFAOYSA-N	276.339	4.403	0	1	CIAF	
Cc1ccc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1C	587108177	IKWOTCAKZBIZDV-UHFFFAOYSA-N	291.276	4.261	0	1	CIAF	
CC(=O)c1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1	587161825	RFGVQIXRFQABSD-CABCVRRESA-N	294.329	4.176	0	1	CIAF	
CCC[C@@H](C)[C@]1(CC)CC(=O)c2cc(C)cc(N)c2O1	587402859	IOZKMLADBYJLSK-PXAZEXFGSA-N	275.392	4.127	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(C)(C)[C@H]2CC[C@]1(C)C2	587408537	OQKHQEWEVSADTC-RQUSPXKASA-N	299.414	4.127	0	1	CIAF	
O=C(c1c(-c2cccs2)[nH]c2cccc(F)c12)C(F)F	587634134	UHYBBJHWRQURPS-UHFFFAOYSA-N	295.285	4.483	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(-n3ccc(C)n3)c2c1	587642390	LUXQLEHEQUWGGM-NSHDSACASA-N	267.376	4.484	0	1	CIAF	
COc1ccc2[nH]cc(/C=C(/C)c3ccncc3)c2c1	13214435	SNVHSFVDDWBOPU-XFXZXTDPSA-N	264.328	4.132	0	1	CIAF	
CCOc1ccc2c(OCC)cc(-c3ccccc3)nc2n1	13579563	NIZRNYKHWFUXOA-UHFFFAOYSA-N	294.354	4.094	0	1	CIAF	
C[C@H]1N=CN(Nc2cccc(Cl)c2)[C@@H]1c1ccccc1	29329964	YVAWUAIHHVDTNM-WBMJQRKESA-N	285.778	4.141	0	1	CIAF	
CC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1	36079982	MTEGQTVNQNVHIP-UHFFFAOYSA-N	299.370	4.253	0	1	CIAF	
COc1cc2c(cc1Cl)C(c1cccc(C)c1)=NCC2	49067207	RXAISPDILWRCME-UHFFFAOYSA-N	285.774	4.051	0	1	CIAF	
O=C1c2[nH]c3ccccc3c2-c2ccccc2[C@@H]2CCCN12	84617074	SKOHNHCRHWQCTK-INIZCTEOSA-N	288.350	4.126	0	1	CIAF	
CN(C)c1ccc(CC[C@H]2C=Cc3ccccc32)cc1	95598909	GWSXWMKBJLREOP-KRWDZBQOSA-N	263.384	4.496	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2CC(F)(F)[C@H]1N2C	253702003	ZYGIBURKMBXCNI-JONQDZQNSA-N	297.364	4.437	0	1	CIAF	
Cc1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1	586890507	QFSULRDDMXEESN-KXBFYZLASA-N	274.367	4.243	0	1	CIAF	
Cc1cc(C)c2[nH]c(C3(c4cccc(Cl)n4)CC3)nc2c1	587085179	ZPNSXIOAYPOXLX-UHFFFAOYSA-N	297.789	4.308	0	1	CIAF	
Cc1ccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2n1	587087114	HVUFOPYOUPMWOS-UHFFFAOYSA-N	282.734	4.068	0	1	CIAF	
COc1ccc2nc(/C=C/c3ccc(C)c(F)c3)[nH]c2c1	587146699	SRRLXZGHKQAPQG-VMPITWQZSA-N	282.318	4.189	0	1	CIAF	
Fc1cccc2c1[C@H]([C@H]1CC=CCC1)N1CCC[C@H]1C2	963086709	BWKWORGMHDUWBM-YEWWUXTCSA-N	271.379	4.244	0	1	CIAF	
CC(C)C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCC1	15924702	QFAPUGCLANTJNG-SFHVURJKSA-N	299.462	4.375	0	3	CIAF	
Oc1cc2c(cc1SCCCc1ccccc1)OCC2	3804773	SOTWTNVGNUNUJK-UHFFFAOYSA-N	286.396	4.052	0	1	CIAF	
COC(=O)/C=C(\C)CC[C@]1(C)C(C)=CCC[C@H]1C	14711435	YYMPTLYVILCRSD-ODRPYRSTSA-N	250.382	4.268	0	1	CIAF	
CCCCc1nc2ccccc2n1Cc1ccc(O)cc1	26289933	SSRIUMAFZMGUFE-UHFFFAOYSA-N	280.371	4.133	0	1	CIAF	in-vivo
CCCN(C)[C@@H]1Cc2ccccc2[C@H](c2ccccc2)C1	27412326	DCHNYRBEPPOJBF-QUCCMNQESA-N	279.427	4.475	0	1	CIAF	
CC(C)(C)CNc1cc2c(cn1)[nH]c1ccccc12	66074575	JQRZCFZOWWXNLG-UHFFFAOYSA-N	253.349	4.174	0	1	CIAF	
CN(C)[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	66262846	DDEKOHLKFONSKK-SLHNCBLASA-N	299.458	4.179	0	1	CIAF	
Cc1ccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)cc1	103210810	SWMXAWQHRZKATD-PDGQHHTCSA-N	276.335	4.062	0	1	CIAF	
Cc1cccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)c1	103210814	CSIBBPMVGUYTBC-PDGQHHTCSA-N	276.335	4.062	0	1	CIAF	
Cc1cccc2nc(-c3csc4ccc(O)cc34)[nH]c12	587032172	GFNYRENYKKWLHK-UHFFFAOYSA-N	280.352	4.459	0	1	CIAF	
FC(F)(F)[C@H]1C=Cc2nc3cccc4c3c(c2C1)CC4	587210253	LLXGGXTXLFZXDE-JTQLQIEISA-N	275.273	4.081	0	1	CIAF	
C[C@@H](Oc1ccccc1O)c1cc2c3c(cccc3n1)CC2	587211691	JEACSRASKFRBCZ-GFCCVEGCSA-N	291.350	4.179	0	1	CIAF	
Cc1cc(C)c([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c(C)c1	587406486	RSOBLTLFUKRNLU-QGZVFWFLSA-N	295.382	4.209	0	1	CIAF	
Oc1ccc(C2(N3CCCCC3)CCCCC2)cc1	2582896	MLUSBFXFFKVCQW-UHFFFAOYSA-N	259.393	4.038	0	1	CIAF	
CC(C)c1ccc(C(=O)[C@@H](C)CN2CCCCC2)cc1	3647958	SSQIIGCIWQHQGZ-HNNXBMFYSA-N	273.420	4.115	0	1	CIAF	biogenic
CC(C)n1nc(-c2ccccc2)c(-c2ccccc2)cc1=O	13470383	XWWUZEQDFUUCFJ-UHFFFAOYSA-N	290.366	4.158	0	1	CIAF	
Fc1cccc(O[C@H](c2ccccc2)C2CCOCC2)c1	13531058	NWYNYCVQSOJKSC-GOSISDBHSA-N	286.346	4.372	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C)c3c2C1	13741720	BLMNALZUWKHXKM-MRXNPFEDSA-N	284.447	4.456	0	1	CIAF	
CNCCC1=C[C@H](Cc2ccccc2)c2ccccc21	28523551	UHYPQIJLHJTNMK-KRWDZBQOSA-N	263.384	4.019	0	1	CIAF	in-vivo
COc1ccc2c(c1)CCC(c1ccc(OC)c(OC)c1)=C2	28651101	NUTMENHCDQQVFK-UHFFFAOYSA-N	296.366	4.199	0	1	CIAF	
O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccccc2)o1	40430103	ONIXAWGAFRUERV-UHFFFAOYSA-N	299.713	4.214	0	1	CIAF	
Clc1ccc2nc(/C=C/c3ccncc3)ccc2c1	95573168	UFUKAJNKCPQGRO-DAFODLJHSA-N	266.731	4.454	0	1	CIAF	
CCC1=Nc2ccccc2C[C@@H](c2ccccc2F)N1C	100891356	DVJDKXVUVISNEH-KRWDZBQOSA-N	282.362	4.495	0	1	CIAF	
Nc1cc(-c2nc3ccc(F)c(F)c3[nH]2)c2ccccc2c1	587251572	JNJMZOYUTUPBOH-UHFFFAOYSA-N	295.292	4.244	0	1	CIAF	
CC[C@@H]1CC[C@H](C)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587406121	PDPHWUHPNVREMI-WHWRDJHUSA-N	287.403	4.127	0	1	CIAF	
Cc1ccc(NC(=O)c2c(C)[nH]c3cccc(F)c23)c(C)c1	587635437	LIYRQWDOVZWQAL-UHFFFAOYSA-N	296.345	4.485	0	1	CIAF	
CO[C]1C=CC(=C2C=C(c3ccc(OC)cc3)C=CO2)C=C1	2356875179	GXVOGEDZWBFZBI-UHFFFAOYSA-N	293.342	4.181	0	1	CIAF	
c1csc(-c2nc3cnccn3c2NC2CCCCC2)c1	3896495	GJDNPAVCSITKIW-UHFFFAOYSA-N	298.415	4.202	0	1	CIAF	
CNCC[C@H](Oc1cccc2ccccc12)c1ccco1	13588087	GOZODOHXYHQNFU-SFHVURJKSA-N	281.355	4.162	0	1	CIAF	
c1ccc(CNC2c3ccccc3Oc3ccccc32)nc1	28229325	JFLGKSNUFNLRGG-UHFFFAOYSA-N	288.350	4.067	0	1	CIAF	
CCCn1ccc(C(=O)c2cccc3ccccc23)c1	34189034	ANVCANCAZRKUGF-UHFFFAOYSA-N	263.340	4.282	0	1	CIAF	
CN1Cc2ccccc2[C@@H](c2cc3ccccc3o2)C1	149580207	HXJTYROTEDEIBT-INIZCTEOSA-N	263.340	4.010	0	1	CIAF	
Fc1cc2nc(/C=C/c3ccsc3)[nH]c2cc1F	587025971	PTFBBZJKPLWPCG-OWOJBTEDSA-N	262.284	4.073	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)CCCC3	587207038	HKYXLEXQFLOYEA-UHFFFAOYSA-N	285.346	4.325	0	1	CIAF	
CC(=O)CC/C=C\Cc1c(C)nc2cccc3c2c1CC3	587212710	CWFSNBSXYJNWSE-HYXAFXHYSA-N	279.383	4.110	0	1	CIAF	
Clc1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1	587780450	ANHCQVGQHSDWME-DAXSKMNVSA-N	298.773	4.446	0	1	CIAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2ccc(C(C)(C)C)cc2[nH]1	587960955	CWCFCJZNAVDVPZ-VXGBXAGGSA-N	284.403	4.018	0	1	CIAF	
C/C(=C\c1nc2ccc(O)cc2[nH]1)C1CCCCC1	587969232	WYSLQWUQZVBTBM-PKNBQFBNSA-N	256.349	4.252	0	1	CIAF	
CC(C)=CCc1c(C)c(C=O)c(O)c(CC=C(C)C)c1O	1911582140	HXWVFCIQXZJUJJ-UHFFFAOYSA-N	288.387	4.236	0	1	CIAF	
CCCCCC=CCC=C[C@@H](O)CC[C@H]1CCCC(=O)O1	2356555440	VLPHJTSSBQZBFD-IAGOWNOFSA-N	294.435	4.306	0	1	CIAF	
CCOc1ccc(C[C@H](C)NCCCc2ccccc2)cc1	13735989	JNGOZXBXXKVROX-KRWDZBQOSA-N	297.442	4.239	0	1	CIAF	
COc1ccc(-c2[nH]c(SC)nc2-c2ccccc2)cc1	40631762	WOZSPIHZOUVNAO-UHFFFAOYSA-N	296.395	4.474	0	1	CIAF	
Cc1[nH]c2ccccc2c(=O)c1-c1ccc(Cl)cc1	45188006	CSPZDPJCEXYHQY-UHFFFAOYSA-N	269.731	4.157	0	1	CIAF	
CC[C@H](C)Nc1cc(Oc2cccc(Cl)c2)ncn1	82067576	UYMNQEJHCPYBKO-JTQLQIEISA-N	277.755	4.133	0	1	CIAF	
CCCN1CCC(c2cccc(C(F)(F)F)c2)CC1	95589826	WTJJXQCQGLLXNZ-UHFFFAOYSA-N	271.326	4.295	0	1	CIAF	
COc1cc(-c2cc3ccccc3o2)c(C)c(O)c1C	96086401	DFBVNNOFXIGFCS-UHFFFAOYSA-N	268.312	4.431	0	1	CIAF	
O=C(O)/C=C/c1cc(O)c2oc(-c3cccc(F)c3)cc2c1	96934941	OVHFHYHGUVADEJ-SNAWJCMRSA-N	298.269	4.042	0	1	CIAF	
CCCCN(CCCC)CC1=CC(C)(C)N([O])C1(C)C	102049371	ZKXJJXXOHJIIET-UHFFFAOYSA-N	281.464	4.033	0	1	CIAF	
Fc1ccc(C2=NOCc3cc(Cl)ccc32)cc1Cl	103188556	JXWSHHDGTRICSC-UHFFFAOYSA-N	296.128	4.415	0	1	CIAF	
C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)c2ccc(O)cc21	141684835	YUWICAWRFGMTPC-UHLBHMMKSA-N	284.399	4.378	0	1	CIAF	
Clc1cc2nc(-c3ccoc3C3CC3)[nH]c2c(Cl)n1	586900714	DYVPPEYYYDVVED-UHFFFAOYSA-N	294.141	4.402	0	1	CIAF	
CC[C@@H]1OCCC[C@H]1c1nc2cc(Cl)cc(C)c2[nH]1	586908840	DLODGSONSSRSNI-YPMHNXCESA-N	278.783	4.197	0	1	CIAF	
COc1cc2nc(/C=C\c3ccsc3)[nH]c2cc1C	587025759	NTVHPVAFRWLKFL-ARJAWSKDSA-N	270.357	4.112	0	1	CIAF	
Fc1ccc(/C=C\c2nc3ccnc(Cl)c3[nH]2)c(F)c1	587147930	DDOLISAWORCHHT-RQOWECAXSA-N	291.688	4.060	0	1	CIAF	
C[C@H](c1ccccc1)c1cc2c3c(cccc3n1)CC2	587214024	NGIOUHYRJFAVLX-CYBMUJFWSA-N	259.352	4.485	0	1	CIAF	
CCc1cccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1	587404641	GOXVLVDSCPGHMU-IBGZPJMESA-N	295.382	4.020	0	1	CIAF	
Cc1ccc(-c2nc(-c3ccc(F)cc3)cs2)cn1	587923171	SFJDQSQTPNPWDL-UHFFFAOYSA-N	270.332	4.320	0	1	CIAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2ccc(C(C)(C)C)cc2[nH]1	587960947	CWCFCJZNAVDVPZ-NEPJUHHUSA-N	284.403	4.018	0	1	CIAF	
Oc1ccc2oc(-c3ccc(O)c4ncccc34)cc2c1	653775523	KMKCENJRAJLIDT-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	
C[C@@H]1C=C2C=C[C@H](C)[C@H](CC[C@H]3CC=CC(=O)O3)[C@@H]2CC1	2356522886	XSCVDBFFRYSNDD-VGAPYMQISA-N	286.415	4.433	0	1	CIAF	
COc1cc2c(cc1C)C=C[C@H]1C(C)(C)[C@@H](O)CC[C@@]21C	2356554684	VOAVINJXKSDKJS-LNLFQRSKSA-N	286.415	4.085	0	1	CIAF	
C/C=C/[C@@]1(OC(=O)c2ccccc2)C[C@@H]2CCCC[C@@H]21	5566360	STSGVNZJFQQJBS-XQZZVBEXSA-N	270.372	4.368	0	1	CIAF	
Oc1ccc(C(=C2CCC2)c2ccc(O)cc2)cc1	13685637	PVWCZUMHNQAOCG-UHFFFAOYSA-N	252.313	4.084	0	1	CIAF	
CCOC(C)(C)CC[C@H]1N[C@@H](c2ccoc2)CC[C@@H]1C	14615761	ASGWNUQUEDPEHZ-NUEKZKHPSA-N	279.424	4.304	0	1	CIAF	
Cc1ccc2nc(-c3ccccc3C(C)(C)C)oc(=O)c2c1	26646939	WEOHOCHLEYEKCC-UHFFFAOYSA-N	293.366	4.461	0	1	CIAF	
CCCC[C@H]1CN(c2ccc3ccccc3c2)CC[C@H]1N	28821818	LEZQUXKWZPJUPV-PKOBYXMFSA-N	282.431	4.184	0	1	CIAF	
Clc1ccc(C2=NO[C@@H](CCc3ccccc3)C2)cc1	95584216	AQQRVFBEZJLZEI-INIZCTEOSA-N	285.774	4.466	0	1	CIAF	
Cc1ccc(-c2ccccc2[C@@H]2CCN(C)C2)cc1	96175934	PEDPMDVDRXJXTE-MRXNPFEDSA-N	251.373	4.081	0	1	CIAF	
Fc1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1	137897433	LDQWKOLMCZOOLC-UHFFFAOYSA-N	261.687	4.099	0	1	CIAF	
CCC[C@@H](CC)NC(=O)c1ccc(C)c(SC)c1	148108522	KVJGBTMFORWIGE-CYBMUJFWSA-N	265.422	4.025	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC[C@]1(C)[C@@H]2COC(=O)[C@H]21	254094661	XYKJDLVRFKVNJG-ZNDWEPCNSA-N	262.393	4.268	0	1	CIAF	
CC(C)Oc1ccc2[nH]c(-c3ccc(CN=O)cc3)nc2c1	587190095	JIGWKWJMMBBFKP-UHFFFAOYSA-N	295.342	4.284	0	1	CIAF	
FC(F)(F)[C@H]1CCc2c(nc3cccc4c3c2CC4)C1	587210211	JYNGSLVXLSKTFW-JTQLQIEISA-N	277.289	4.001	0	1	CIAF	
COc1ccc(-c2cc3c4c(cccc4n2)CC3)c(C)c1	587212983	DUIFETFJJUPIMH-UHFFFAOYSA-N	275.351	4.317	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)CC(C(C)(C)C)(C(C)(C)C)O2	587403572	OQUBWCWENMBPQG-UHFFFAOYSA-N	289.419	4.373	0	1	CIAF	
COc1ccc2c(c1)nc(-c1ccccc1)c1[nH]ccc12	1857747623	RRJJYKONZLBYKD-UHFFFAOYSA-N	274.323	4.392	0	1	CIAF	
CC(C)=CCCC1=CCc2cc(C(=O)O)ccc2NC1	2356796353	NDPVHILRBFDPHW-UHFFFAOYSA-N	271.360	4.026	0	1	CIAF	
Clc1ccc(-c2cnc(-c3ccccc3)[nH]2)cc1	17537	ZYPUTCALNWHHED-UHFFFAOYSA-N	254.720	4.397	0	1	CIAF	
CC(C)=CCc1cc(CCc2cc(O)cc(O)c2)ccc1O	13340783	MOQQOXAPDNATKL-UHFFFAOYSA-N	298.382	4.097	0	1	CIAF	biogenic,in-vitro
CC(C)=CCN1CC[C@]2(C)c3ccccc3C[C@H]1[C@H]2C	13742434	LVXVKULGFQUGIV-MNEFBYGVSA-N	269.432	4.177	0	1	CIAF	
Fc1ccc([C@@H]2C[C@@H]3CC[C@@H](N3)[C@H]2c2ccc(F)cc2)cc1	26989083	JUAYCSTYVACFDD-OKYOBFRVSA-N	299.364	4.357	0	1	CIAF	
CC(C)(C)c1cccc([C@@H]2O[C@@H]2c2ccc(C(=O)O)cc2)c1	34110900	MLYDRXAOQWKMFF-SJORKVTESA-N	296.366	4.495	0	1	CIAF	
CC(C)CCC[C@H](C)CCC[C@H](C)N1CCC[C@H](O)C1	36351352	LPESSEOHEOEPGH-BZSNNMDCSA-N	283.500	4.464	0	1	CIAF	
NC[C@H](c1ccccc1)c1ccc(-c2ccccc2)cc1	37629025	REEGNXUZOAFZKE-HXUWFJFHSA-N	273.379	4.444	0	1	CIAF	
c1ccc2c(c1)N[C@@H](c1ccncc1)c1c[nH]c3nccc-2c13	45371819	GIBIHBNBNTZABW-SFHVURJKSA-N	298.349	4.140	0	1	CIAF	
Cc1ccc([C@H](O)c2nccc3c2[nH]c2ccccc23)cc1	66073797	YQQNYPGBGWCZFC-IBGZPJMESA-N	288.350	4.106	0	1	CIAF	
Cc1ccc2nc(/C=C/c3ccc(N)cc3)ccc2c1	95582230	XMNQMBCFAIDSPX-WEVVVXLNSA-N	260.340	4.296	0	1	CIAF	
CN(C)CCC[C@@H](c1ccc(Cl)cc1)c1ccccn1	169349853	HRRJJHUYGOZLPF-INIZCTEOSA-N	288.822	4.209	0	1	CIAF	
O=N/C=C1/N(Cc2ccccc2)C=CN1c1ccccc1	377848811	NXMYVKUPFCEBFC-LGMDPLHJSA-N	277.327	4.045	0	1	CIAF	
Cc1ccc(-c2nsc(-c3ccc(C)cc3)n2)cc1	6995789	YSKSBJXPRHCRNP-UHFFFAOYSA-N	266.369	4.489	0	1	CIAF	
Cc1ccc(O[C@H](c2ccc(F)cc2)[C@@H]2CCCNC2)cc1	13530729	APDAFEORIXULGY-VQIMIIECSA-N	299.389	4.254	0	1	CIAF	
CCC1=Nc2c(OC)cc3ccnc4ccn(c2c34)[C@@H]1C	15205108	RKZANJLMAXPKGV-SNVBAGLBSA-N	279.343	4.255	0	1	CIAF	
CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@H]1c1ccccc1	53243672	GKFNUTZJSAHPAE-IBGZPJMESA-N	292.382	4.001	0	1	CIAF	
Cc1cnc2[nH]c(-c3c(C)ccc4ccccc34)nc2c1	586883192	IAWQQZCSYLQZHO-UHFFFAOYSA-N	273.339	4.395	0	1	CIAF	
Cc1cc2[nH]c(-c3cccc(C(F)(F)F)c3)nc2c(C)n1	587113657	RRRQGOKHELPEGK-UHFFFAOYSA-N	291.276	4.261	0	1	CIAF	
Cc1ccc(-c2nc3cccc4c3c(c2C)CC4)c(O)c1	587216265	YBOPPUJQEWQSGA-UHFFFAOYSA-N	275.351	4.323	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(-c3nccn3C)c(C)c2c1	587642382	LTVVOEPRTYHGCX-NSHDSACASA-N	267.376	4.390	0	1	CIAF	
CCCC/C=C\c1nc2ccc(Br)c(O)c2[nH]1	587966544	WACZGRGFCCEMLG-WAYWQWQTSA-N	295.180	4.234	0	1	CIAF	
CC1(C)OC(=S)Nc2ccc(-c3cccc(F)c3)cc21	13488842	JKKKYMAGXVPMSE-UHFFFAOYSA-N	287.359	4.455	0	1	CIAF	
CCc1cccc(NC(=N)Nc2ccccc2CC)c1	13776041	DPDJFWNEKMYNBO-UHFFFAOYSA-N	267.376	4.270	0	1	CIAF	
CC[C@H](c1ccc(O)cc1)[C@@H](CC(C)=O)c1ccc(O)cc1	28757898	LXWZXSRNQUKHLG-MOPGFXCFSA-N	298.382	4.354	0	1	CIAF	
C[C@@H](NC(=O)OC(C)(C)C)c1nc2ccc(F)cc2s1	36432529	BVHLGUBWXQMYKF-MRVPVSSYSA-N	296.367	4.021	0	1	CIAF	
CC[C@H](c1ccc(-c2cccc(O)c2)cc1)n1ccnc1	43062401	QPIBEGYAAIVGIH-GOSISDBHSA-N	278.355	4.255	0	1	CIAF	in-vivo
CNc1ccc(-c2cn3c(n2)sc2cc(F)ccc23)cc1	71335344	ZDFNEDITJMCQLN-UHFFFAOYSA-N	297.358	4.397	0	1	CIAF	
Cc1ccc(-c2cc([C@H]3C[C@@H]4CC[C@@H]3N4)cnc2Cl)cc1	100060659	GEQUKLIRKGTQOY-UXLLHSPISA-N	298.817	4.318	0	1	CIAF	
O=C1C[C@@H](c2ccccc2)Oc2c1ccc1occc21	144666847	PPGMLSPWCLBPLS-INIZCTEOSA-N	264.280	4.139	0	1	CIAF	
Cc1ccc(/C=C/c2nc3cc(Cl)ncc3[nH]2)cc1F	587146745	VAPOQUHNUKZIHH-SNAWJCMRSA-N	287.725	4.229	0	1	CIAF	
CCC[C@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587440739	CJIVVSKHQFAYNU-ACJLOTCBSA-N	288.387	4.028	0	1	CIAF	
CCCC/C=C/c1nc2cc(-n3cccn3)c(F)cc2[nH]1	587966210	STESXRUHNDTSRV-FNORWQNLSA-N	284.338	4.091	0	1	CIAF	
CN(CCc1ccccc1)[C@@H]1CCc2ccsc2CC1	1911571114	OAKACACJLAKSFQ-QGZVFWFLSA-N	285.456	4.170	0	1	CIAF	
CC1=CC=C[CH]N1CC(=O)c1ccc(Cl)c(Cl)c1	2356833357	TXAIEZRXOMMHIB-UHFFFAOYSA-N	281.162	4.113	0	1	CIAF	
COc1cc2c(c3ccoc13)O[C@@H](c1ccccc1)CC2=O	13462356	UFIKASAICBBABY-OAHLLOKOSA-N	294.306	4.148	0	1	CIAF	
Cc1ccc(Oc2ccc(Cl)c(C)c2)c(CC(=O)O)c1	28765645	MINIIKFLLMZITL-UHFFFAOYSA-N	290.746	4.376	0	1	CIAF	
CC(C)CCC[C@H](C)CCC[C@H](C)N1CCC(O)CC1	36351363	QKMDKOSXSYBOJC-IRXDYDNUSA-N	283.500	4.464	0	1	CIAF	
Cn1ccc2c(N3CCCCCC3)cc3c(c21)[C@H]1CC[C@@H]3O1	72134851	CZCFRFCDLWGKMU-DLBZAZTESA-N	296.414	4.465	0	1	CIAF	
Cc1nc(Nc2cccc3[nH]ccc23)c2cc(C)oc2n1	169326741	ZSCAQLQIHHLYDC-UHFFFAOYSA-N	278.315	4.065	0	1	CIAF	
CC(C)N1C[C@H]2c3ccccc3C[C@H]1c1ccccc12	253633406	KGILZEYELXMKRP-OALUTQOASA-N	263.384	4.140	0	1	CIAF	
C=Cc1ccc(-c2nc3cc(F)c(OC)cc3[nH]2)cc1	586882251	XWYXQCRAOFELMQ-UHFFFAOYSA-N	268.291	4.021	0	1	CIAF	
COc1c(F)cccc1-c1cc2c3c(cccc3n1)CC2	587210056	CJHGZQZUSHQSPO-UHFFFAOYSA-N	279.314	4.148	0	1	CIAF	
CCCC[C@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1	587402442	CSFDRAPUNRKNTB-QGZVFWFLSA-N	275.392	4.127	0	1	CIAF	
CCCC[C@H](CC)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446549	YZGXSRSYJVBWHW-FVMIAERFSA-N	288.387	4.028	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC[C@H](C)N1CCC[C@H](O)C1	40505688	SSSDYALKOWZXIN-FFXSKGONSA-N	279.468	4.305	0	1	CIAF	
c1ccc(CSc2nnc(C3CCCC3)o2)cc1	41369753	UZDIMGORAOGUTE-UHFFFAOYSA-N	260.362	4.020	0	1	CIAF	
O=C(O)c1c(O)cccc1/C=C\c1ccc2ccccc2c1	96903477	NWPMAAFXGSRHJQ-LUAWRHEFSA-N	290.318	4.414	0	1	CIAF	
C[C@]1(O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H]4[C@@H](C[C@H]12)[C@@]4(C)C3	141009570	DSKJATCRBUVYGA-MYMAUYSSSA-N	274.448	4.390	0	1	CIAF	
Clc1cc2nc(-c3occ4c3CCC4)[nH]c2nc1Cl	586905704	ZHXOKYNOUXEEML-UHFFFAOYSA-N	294.141	4.013	0	1	CIAF	
Cc1cc(C(=O)c2coc3ccccc23)cc(Cl)n1	587280964	LGQHQOCNZFEXER-UHFFFAOYSA-N	271.703	4.021	0	1	CIAF	
O=C1C[C@@H](c2cccs2)Oc2c1ccc1c2CCCC1	587532235	PAOAIYFGJGULQV-HNNXBMFYSA-N	284.380	4.333	0	1	CIAF	
Cc1ncc2n1[C@H](C[C@@H](O)C1CCCCC1)c1ccccc1-2	653766957	NKEKHLVRQVRHMC-IEBWSBKVSA-N	296.414	4.093	0	1	CIAF	
N=C(N)C1(c2cc(Cl)cc(-c3ccccc3)c2)CCC1	1857564222	SPBIUZVBKRFIQV-UHFFFAOYSA-N	284.790	4.365	0	1	CIAF	
COc1ccc(CCc2c(Cl)ccc(O)c2Cl)cc1	28972577	QSWIRQVPUSIUGY-UHFFFAOYSA-N	297.181	4.493	0	1	CIAF	
C/C(=C/c1ccc(O)cc1)[C@H](C)Cc1ccc(O)cc1	29056198	VNUHGFKQPBUSFI-YBEMTRGBSA-N	268.356	4.380	0	1	CIAF	
Fc1cccc(F)c1-c1nc(/C=C/c2ccccc2)no1	72142511	KOKVBIJDDOHWSA-MDZDMXLPSA-N	284.265	4.185	0	1	CIAF	
OCc1ccccc1Nc1ccnc2cc(Cl)ccc12	96914883	NMXWHPJUBCZMFS-UHFFFAOYSA-N	284.746	4.124	0	1	CIAF	
O=C1CCC[C@@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)CC1	586884576	QCZALMMZKRDBBK-SECBINFHSA-N	296.292	4.199	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3ccc(F)c(F)c3[nH]2)c1	587161085	JSOLFMADYNATHC-GHMZBOCLSA-N	288.272	4.251	0	1	CIAF	
CCCC[C@]1(C(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587441512	HGXLHGUGGDUSHB-RDTXWAMCSA-N	288.387	4.028	0	1	CIAF	
O=C1C[C@@H]([C@H]2C[C@H]3C=C[C@H]2C3)Oc2c1ccc1c2CCCC1	587528210	YXSFMCLRNDCIJS-YWKPPDPDSA-N	294.394	4.111	0	1	CIAF	
CSc1ccc([C@@H]2NCCc3cc(C)c(F)cc32)s1	962142890	GYJJZXKGWWLMPK-OAHLLOKOSA-N	293.432	4.153	0	1	CIAF	
CN(C/C=C/c1cccs1)Cc1ccc2c(c1)OCCC2	1772590993	RRNFRJIDFHRZHL-QHHAFSJGSA-N	299.439	4.218	0	1	CIAF	
C1=C(CCCc2ccccc2)COc2ccccc21	1772603758	PHEBCSFOHVVODA-UHFFFAOYSA-N	250.341	4.485	0	1	CIAF	
CC[C@@H](c1ccccc1)n1c(O)nc2ccc(Cl)cc21	1857613601	URKZMNUSADOUAO-AWEZNQCLSA-N	286.762	4.395	0	1	CIAF	
CC1(C)O[C@@]2([C@H]3CCCC4(CCCC4)C3)CC[C@H]1[C@H](N)C2	2356537622	ZDWHBHMQGDULJZ-GGXPGOJBSA-N	291.479	4.412	0	1	CIAF	
C[C@@]12CC[C@@H](c3cc4c(cc3C1)OCO4)N2c1ccccc1	95601624	XOSIBAOUBVXXGL-QFBILLFUSA-N	293.366	4.072	0	3	CIAF	
COc1ccccc1-c1csc(Nc2ccc(C)cn2)n1	13141324	AGYANTNPXNCUIR-UHFFFAOYSA-N	297.383	4.266	0	1	CIAF	
CCCC(=O)Nc1ccc(Oc2ccc(OC)cc2)cc1	25980242	WZRFZVCUEGLSIF-UHFFFAOYSA-N	285.343	4.226	0	1	CIAF	
O=C(O)CCCC/C=C(/c1ccccc1)c1ccncc1	26738594	LTONXWVJNJCULL-MFOYZWKCSA-N	281.355	4.158	0	1	CIAF	
Fc1ccc([C@H](CCn2ccnc2)Oc2ccccc2)cc1	40863064	MLUPFDACPSZZHR-SFHVURJKSA-N	296.345	4.233	0	1	CIAF	
CC(=O)OCCCCCCCCCCOc1ccccn1	84707269	HIJGWQMBHZQCIR-UHFFFAOYSA-N	293.407	4.144	0	1	CIAF	
COc1ccc([C@H]2CNc3c(C)cc(C)c(C)c3O2)cc1	95573489	NKCARWASHRKMTF-MRXNPFEDSA-N	283.371	4.166	0	1	CIAF	
Clc1cccc(C2=NO[C@H](Cc3ccccc3)C2)c1	95582408	OCROEUNWBHNYPH-OAHLLOKOSA-N	271.747	4.076	0	1	CIAF	
C1=NC[C@@H](C23C[C@H]4C[C@@H](CC(C5CCCCC5)(C4)C2)C3)N1	221596968	RWDZMLVHKGWOOC-SZYPTQBKSA-N	286.463	4.153	0	1	CIAF	
CC(C)=CC[C@@]12Cc3ccc(O)cc3[C@@H]([C@H](C)CN1)[C@H]2C	254142749	GKRHGVFQRKXOAH-QZCPTFHJSA-N	285.431	4.002	0	1	CIAF	
COc1cc(OC)c2[nH]c(CC3CCCCCC3)nc2c1	587960273	GXHXPFOPCYCEKM-UHFFFAOYSA-N	288.391	4.093	0	1	CIAF	
c1ccc(-c2ccc([C@H]3CN4CCCC[C@@H]4CO3)cc2)cc1	1857539212	WZPFKGYXBAIAAQ-WOJBJXKFSA-N	293.410	4.279	0	1	CIAF	
Cc1ncn(Nc2cccc(Cl)c2)c1-c1ccccc1	1491561	RTJKWRSLMYBKBB-UHFFFAOYSA-N	283.762	4.387	0	1	CIAF	
CN(C)C1CCC(C[C@H]2CCc3ccccc32)CC1	5599657	ASNAXKLXGVFRHB-ARWYELJZSA-N	257.421	4.227	0	1	CIAF	
COC(=O)C1=C(c2ccc(C(F)(F)F)cc2)CCCC1	28714383	YZXXWGROTHDVOH-UHFFFAOYSA-N	284.277	4.206	0	1	CIAF	
C[C@@H](Nc1ncc(-c2ccccc2)n1C)c1ccc(F)cc1	29334487	OTTMOMFWJWEORE-CYBMUJFWSA-N	295.361	4.399	0	1	CIAF	
CC1=Nc2ccccc2C[C@@H](c2ccc(C)cc2)N1C	101298039	JIWRFCGFTNJZTL-SFHVURJKSA-N	264.372	4.274	0	1	CIAF	
CC(C)(O)C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)O	102037120	ZYGCRFVBDDZJPN-KJWYOANISA-N	282.468	4.141	0	1	CIAF	
CSC(=Cc1cc2c3c(cccc3n1)CC2)SC	587216521	DDRDBRLSTYETMY-UHFFFAOYSA-N	273.426	4.358	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1coc3ccccc13)O2	587408003	GHXOVQNFLFZLFT-KRWDZBQOSA-N	293.322	4.030	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2c(Cl)ncnc2[nH]1	587966318	BVVAQNCYXWPQRG-JXMROGBWSA-N	276.771	4.156	0	1	CIAF	
FC1(F)C[C@@H]1[C@H]1c2ccsc2CCN1Cc1ccco1	962712485	UTVDQPNLTKSDLD-TZMCWYRMSA-N	295.354	4.096	0	1	CIAF	
c1ccc2c(N3CCC4(CCCC4)CC3)cncc2c1	1772577684	RFERWVRPLUDUIY-UHFFFAOYSA-N	266.388	4.395	0	1	CIAF	
COc1cccc(-c2cc3cccc(OC)c3o2)c1	1772602278	SKJXAGWPRPPQLL-UHFFFAOYSA-N	254.285	4.117	0	1	CIAF	
C[C@]12CCC(=O)C[C@@H]1CC[C@H]1C3=CCC(=O)[C@]3(C)CC[C@@H]12	2356586327	VDFBQTVTYFYMFC-PENIRYFNSA-N	286.415	4.087	0	1	CIAF	
CCC=CCC=CCC=CCC=CCC[C@@H](O)[C@H](C)N	2356619263	YNNQTVPKSXTDCK-ZWKOTPCHSA-N	277.452	4.280	0	1	CIAF	
C=Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1	13646002	ROARIPXQVCVHPS-UHFFFAOYSA-N	284.428	4.125	0	1	CIAF	
CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C	27318248	SQWBBFUHZKCYCT-MTQWCTHYSA-N	298.426	4.398	0	1	CIAF	
CNCCSC1=Cc2ccccc2Oc2ccccc21	27553375	LZSLOBJKMYZXLT-UHFFFAOYSA-N	283.396	4.243	0	1	CIAF	
Cc1cccc([C@H]2SC3(CCNCC3)c3ccccc32)c1	27874494	ZQOLDYCWUAXUPZ-GOSISDBHSA-N	295.451	4.410	0	1	CIAF	
Cc1ccc2nc(CSc3ccccc3)oc2c1	28815362	XIIMIXGUPVPQBO-UHFFFAOYSA-N	255.342	4.429	0	1	CIAF	
CCCCCCc1ccc(Oc2ncccn2)c(O)c1	29050288	CWDKJRBSXCNZHS-UHFFFAOYSA-N	272.348	4.097	0	1	CIAF	in-vivo
Fc1ccccc1Oc1cncc(NCc2ccccc2)n1	82068697	VLXGYSPLULHRRH-UHFFFAOYSA-N	295.317	4.020	0	1	CIAF	
S=C1N(c2ccccc2)c2ccccc2C12CCOCC2	84739302	CFMFNRDQZCOTRY-UHFFFAOYSA-N	295.407	4.214	0	1	CIAF	
Cc1ccc([C@H]2COC(c3c(F)cccc3F)=N2)cc1C	103287655	UDFHQIJNSGGSLO-OAHLLOKOSA-N	287.309	4.100	0	1	CIAF	
Fc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586883411	JIDTXMFZONKMQL-BWCYYRKRSA-N	270.351	4.170	0	1	CIAF	
CCCc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O	586991472	NGCYCFFWJTWALO-UHFFFAOYSA-N	289.334	4.104	0	1	CIAF	
COc1ccc(NC(C)(C)c2nc3ccc(F)cc3[nH]2)cc1	587201356	KZDXFCSTHFNCPD-UHFFFAOYSA-N	299.349	4.058	0	1	CIAF	
O=CNc1c(-c2ccccc2)[nH]c2ccc(F)c(Cl)c12	587631411	LJGADEGYRNYDNE-UHFFFAOYSA-N	288.709	4.196	0	1	CIAF	
CCCOc1ccccc1-c1[nH]c2cccc(F)c2c1N	587636310	VOPREODONUDPDM-UHFFFAOYSA-N	284.334	4.345	0	1	CIAF	
Cc1cc2nc(COC/C=C\c3ccccc3)[nH]c2cc1C	587781146	QQWPJRGESQLFJS-TWGQIWQCSA-N	292.382	4.410	0	1	CIAF	
Fc1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1F	587958920	AEGROOSQDHMHOK-RYUDHWBXSA-N	284.309	4.187	0	1	CIAF	
Clc1ccc2c(c1)CCN[C@H]2[C@@H]1C[C@H]1c1ccccc1	963376733	ALDDODCQBFPJDA-RCCFBDPRSA-N	283.802	4.331	0	1	CIAF	
Oc1ccc2c(c1)[C@H]1CCCN(Cc3ccccc3)[C@@H]1CC2	26272198	FGDCKQKSBUNQIJ-UYAOXDASSA-N	293.410	4.087	0	1	CIAF	
O[C@@H]1Cc2ccc3ccccc3c2N[C@H](c2ccccc2)C1	40975581	OBAAIOCCAHBLIY-MJGOQNOKSA-N	289.378	4.300	0	1	CIAF	
Cn1ccc2c(N3CCCC3)cc3c(c21)[C@@H]1CC[C@H]3C1	72134191	KCMVWDIZXBBHTE-QWHCGFSZSA-N	266.388	4.143	0	1	CIAF	
Oc1cccc(OCCC2CCCCC2)c1-c1cnc[nH]1	117470154	XOMMGYPJJYEBPO-UHFFFAOYSA-N	286.375	4.132	0	1	CIAF	
CC(=O)N1Cc2ccccc2/C=C/c2cc(Cl)ccc21	169296676	BYABXPOAEUFHNY-VOTSOKGWSA-N	283.758	4.377	0	1	CIAF	
Cc1cc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1Cl	586902359	KQHVIUZDHCZWFE-BLLLJJGKSA-N	298.773	4.094	0	1	CIAF	
Cc1cc2nc(-c3cc(F)cc(F)c3O)[nH]c2cc1Cl	587134375	QEUYBKJAEXNNRU-UHFFFAOYSA-N	294.688	4.176	0	1	CIAF	
CNc1c(F)cccc1-c1nc2cc(C)cc(C)c2[nH]1	587135534	GDOYLLNSGGUXDW-UHFFFAOYSA-N	269.323	4.028	0	1	CIAF	
Cc1nc(C(=O)c2coc3ccc(Cl)cc23)cs1	587278432	GSKYWLVAQDGINJ-UHFFFAOYSA-N	277.732	4.082	0	1	CIAF	
Fc1ccc(-c2csc(-c3ccc4nonc4c3)n2)cc1	587922842	HUGXNYIDYUQRAY-UHFFFAOYSA-N	297.314	4.152	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2cncc(C)c2[nH]1	587967123	HLTOMXYCJVRIFV-WQLSENKSSA-N	255.365	4.416	0	1	CIAF	
Oc1nc2ccccc2cc1-c1nc2ccc(Cl)cc2[nH]1	1250645194	DXOHCQPYGGDAGK-UHFFFAOYSA-N	295.729	4.137	0	1	CIAF	
O=C(O)CCCCCCCC=CCCCCCCO	2356619034	RPQJFAIEPUKQHK-UHFFFAOYSA-N	270.413	4.301	0	1	CIAF	
C[C@@H]([C@@H]1C[C@H]2CC[C@@H]1C2)n1c(-c2ccco2)n[nH]c1=S	6680061	BMFYLIVNFBIFOS-YFKTTZPYSA-N	289.404	4.198	0	3	CIAF	
O=C1c2sc(-c3ccc(Cl)cc3)cc2-n2cccc21	1649471	HMGYGPIKYMCWGW-UHFFFAOYSA-N	285.755	4.404	0	1	CIAF	
c1ccc(CCN2CC[C@H]3c4ccccc4CC[C@@H]3C2)cc1	3788559	DXALZRXMUCRVSF-TZIWHRDSSA-N	291.438	4.281	0	1	CIAF	
C1=C(c2ccccc2)CCN(CCCCc2ccncc2)C1	26672883	JHVGMVBCFXYAFS-UHFFFAOYSA-N	292.426	4.194	0	1	CIAF	
FC(F)(F)c1ccccc1[C@H]1CC[C@H]2CCCCN21	26718256	VMHVGPOHMRPADG-BXUZGUMPSA-N	269.310	4.395	0	1	CIAF	
Cc1cc(C)n(C2c3ccccc3Oc3ccccc32)n1	28229838	OEXDXQAMPNPAKW-UHFFFAOYSA-N	276.339	4.243	0	1	CIAF	
CN(C)Cc1ccccc1Oc1ccc(C2CC2)cc1	40836353	XDILVFHJKVYNDZ-UHFFFAOYSA-N	267.372	4.418	0	1	CIAF	
Cc1ccc([C@@H]2ON=C(c3ccccc3Cl)O2)cc1	45497023	BAIFYGLTSUKQMQ-HNNXBMFYSA-N	273.719	4.056	0	1	CIAF	
Cc1ccc(CSc2ccsc2C(=O)O)cc1C	73138954	VYTKZEAKAXUQDL-UHFFFAOYSA-N	278.398	4.355	0	1	CIAF	
CC(C)Nc1cc(-c2ccc(C(C)(C)C)cc2)ncn1	82160953	WNAYJXYBJAXNBX-UHFFFAOYSA-N	269.392	4.261	0	1	CIAF	
CC[C@@H]1C[C@@H](C)Cc2c1nc1cccc3c1c2CC3	587214691	WGKAYTRSGFLVBD-VXGBXAGGSA-N	251.373	4.409	0	1	CIAF	
CCC[C@@H](c1nc2c(C)cnc(Cl)c2[nH]1)C(C)C	587954621	CCHAIKAWWUVJLY-SNVBAGLBSA-N	265.788	4.459	0	1	CIAF	
FC(F)(F)Oc1cc(-c2ccccc2)c2cn[nH]c2c1	653845430	ATBRTSOQFVTTON-UHFFFAOYSA-N	278.233	4.129	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]12CCCc1[nH]ccc12	963232109	CKFTYYIMJWNLGR-YWZLYKJASA-N	294.442	4.251	0	1	CIAF	
CO[C@H]1CCCc2nc(Nc3ccc(C)cc3)sc21	1857765104	UQEFSPIEAZUJQJ-ZDUSSCGKSA-N	274.389	4.219	0	1	CIAF	
CCc1ccc([C@H](O)c2nc(-c3ccccc3C)c[nH]2)cc1	61902197	UJZWQKMPJKAPAC-SFHVURJKSA-N	292.382	4.029	0	3	CIAF	
CC(C)(C)C(=O)N1CC[C@H]2C[C@H]1c1cc(Cl)ccc12	102858276	HNYSZODKFBNQGQ-HZMBPMFUSA-N	277.795	4.147	0	3	CIAF	
CCN(CC)CCCNc1ccc(-c2ccccc2)cc1	5839417	UICCVLWRLNYCPT-UHFFFAOYSA-N	282.431	4.497	0	1	CIAF	
NCCCCCCCCCCCCc1ccncc1	13531733	BDMUROBIUYESLK-UHFFFAOYSA-N	262.441	4.484	0	1	CIAF	
O=C(O)CCCC/C=C/CCCCCCCCCO	14454690	UEGSWNJQTIRVPG-GQCTYLIASA-N	270.413	4.301	0	1	CIAF	
Cc1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O	14491349	XVAVQANUJQBBFF-FUHWJXTLSA-N	272.388	4.371	0	1	CIAF	
CCCC[C@H]1CO[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24O3	26824389	ORUQQWGDEWHMLC-XXBHRLPUSA-N	294.435	4.107	0	1	CIAF	
COc1c(NC(C)=O)cc(C(C)(C)C)cc1C(C)(C)C	29127487	JODOXBQBSTZREI-UHFFFAOYSA-N	277.408	4.249	0	1	CIAF	
F[C@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12	29339998	QAMSRCBRYCCTDQ-CVEARBPZSA-N	294.373	4.250	0	1	CIAF	
c1ccc2c(c1)CCN1CCCc3c([nH]c4ccccc34)[C@@H]21	35065216	BLLBQYADQFPQDW-HXUWFJFHSA-N	288.394	4.062	0	1	CIAF	
FC1=CC[C@@H]2C(=C1)[C@@H]1c3cc(F)ccc3C[C@@H]2N2CCC[C@@H]12	100931764	VXCWNEXLEQTYFT-FCLVOEFKSA-N	299.364	4.112	0	1	CIAF	
CCN1C(C)=Nc2ccccc2C[C@H]1c1ccccc1	101275330	ALRAQNNFXNCHMO-SFHVURJKSA-N	264.372	4.356	0	1	CIAF	
COc1ccc(C[C@H]2CC=Cc3cc(OC)ccc32)cc1	169665543	CGHDUZWRAYYDQB-OAHLLOKOSA-N	280.367	4.447	0	1	CIAF	
CCCCCC[S@@](=O)c1cc(O)c2ccccc2c1	169729667	LTKXPBUTVSFBMU-LJQANCHMSA-N	276.401	4.233	0	1	CIAF	
Clc1ccnc2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc12	586885450	UYICNPOHRYTQDR-YPIXOSSWSA-N	287.794	4.079	0	1	CIAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(C)c(F)cc3[nH]2)cc1	586894005	XIQKRWHICLICTH-PXAZEXFGSA-N	298.361	4.156	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(Cl)ncc3[nH]2)c1	587161381	NENINOURENBPBN-QWRGUYRKSA-N	287.725	4.022	0	1	CIAF	
CCn1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587515395	MBYKUKBHZVVICN-GOSISDBHSA-N	295.382	4.093	0	1	CIAF	
Fc1cc2[nH]c(C=C3CCC3)nc2cc1C(F)(F)F	587965222	PZVVBRZDQTWCMY-UHFFFAOYSA-N	270.229	4.288	0	1	CIAF	
Cc1ccc(C)c([C@@]2(C)NCCc3cc(C)c(F)cc32)c1	962369733	AOGBPXPTYFXBCI-LJQANCHMSA-N	283.390	4.160	0	1	CIAF	
Fc1cccc2c1[C@H](Cc1ccccc1)N1CCC[C@@H]1C2	963101448	ROWRQNYXVRJZQV-AEFFLSMTSA-N	281.374	4.130	0	1	CIAF	
CCC=C[C@@H](CC)C[C@@]1(CC)C=C(CC)C(=O)O1	2356414616	LTZNAWIQNGLESM-CJNGLKHVSA-N	250.382	4.411	0	1	CIAF	
Cc1ccc([C@@H]2CC(=O)Oc3cc(C)c(Cl)cc32)cc1	13814451	WOIMEMVQEPIWSZ-ZDUSSCGKSA-N	286.758	4.398	0	1	CIAF	
O=C(c1cccc(O)c1)c1ccc(-c2cccc(O)c2)s1	64448742	VETQKQFENSPXGU-UHFFFAOYSA-N	296.347	4.057	0	1	CIAF	
Cc1cc2nc([C@@H]3CCCC(=O)CC3)[nH]c2cc1Cl	586883930	IZRLJUKUWHEZSK-SNVBAGLBSA-N	276.767	4.142	0	1	CIAF	
Clc1cc2nc(-c3ccoc3C3CC3)[nH]c2nc1Cl	586901562	NBNKIPDITJPRPH-UHFFFAOYSA-N	294.141	4.402	0	1	CIAF	
CC1=CCc2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O	586989800	FIPCVGMTSCRNJE-UHFFFAOYSA-N	299.329	4.111	0	1	CIAF	
Cc1ccc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c(F)c1	587146352	JHAXMQVSPQAHHS-UHFFFAOYSA-N	296.132	4.379	0	1	CIAF	
Cc1ccc(/C=C\c2nc3ccc(F)c(F)c3[nH]2)cc1F	587146447	MIWSNVYOJBTOAS-DAXSKMNVSA-N	288.272	4.459	0	1	CIAF	
COc1ccccc1C(=O)c1coc2ccc(Cl)cc12	587276187	MVBXXNFZSLMSRP-UHFFFAOYSA-N	286.714	4.326	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](C)(CCC1CC1)CC2=O	587478138	BGBYUEKIXIAMBC-SFHVURJKSA-N	288.387	4.259	0	1	CIAF	
COc1ccc2c(c1)[C@@]1(C)Cc3cnoc3C(C)(C)[C@@H]1CC2	1772634683	QUFHEHHPBVNKDT-QFBILLFUSA-N	297.398	4.037	0	1	CIAF	
C(=Cc1nc(C2SCCS2)co1)c1ccccc1	2356852717	QSWOPCUIRVERJI-UHFFFAOYSA-N	275.398	4.324	0	1	CIAF	
CN1CCC[C@H]1c1ccc(CCCc2ccccc2)nc1	28471205	LFHBFKJSAJMNAX-IBGZPJMESA-N	280.415	4.024	0	1	CIAF	
Cc1c(COc2cccc(F)c2)cccc1C1CCNCC1	40939807	KIZFMRQJZCWSQW-UHFFFAOYSA-N	299.389	4.180	0	1	CIAF	
CC[C@H](c1ccc(-c2ccc(O)cc2)cc1F)n1ccnc1	43023271	CWQQYYPTLDTTMH-GOSISDBHSA-N	296.345	4.394	0	1	CIAF	
CC(C)(C)[C@@H]1CC(=O)C[C@@H](C(C)(C)C)N1C(C)(C)C	103221694	WQMIHDHXRLMSIL-KBPBESRZSA-N	267.457	4.279	0	1	CIAF	
FC1(c2nc3c(Cl)cnc(Cl)c3[nH]2)CCCCC1	587131852	VNUZUOOFJOMKCT-UHFFFAOYSA-N	288.153	4.394	0	1	CIAF	
Fc1ccc(/C=C/c2nc3ccccc3[nH]2)c(F)c1	587148936	BVHHQFNTNGAQEY-SOFGYWHQSA-N	256.255	4.012	0	1	CIAF	
Cc1cc2[nH]c(-c3ccc(CN=O)cc3)nc2cc1Cl	587190429	NXPFQMJWOQQEAZ-UHFFFAOYSA-N	285.734	4.458	0	1	CIAF	
O=C(c1ccnc(Cl)c1Cl)c1coc2ccccc12	587281047	QYRACXHWWYMSRF-UHFFFAOYSA-N	292.121	4.366	0	1	CIAF	
CCc1cccc(C)c1[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587405017	IODITGPXAVGXFA-KRWDZBQOSA-N	295.382	4.155	0	1	CIAF	
CSCC[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587531279	HIBZJRPVPZOGKS-QGZVFWFLSA-N	290.428	4.042	0	1	CIAF	
CCCC/C=C\c1nc2cc(-n3cccn3)c(F)cc2[nH]1	587966207	STESXRUHNDTSRV-ALCCZGGFSA-N	284.338	4.091	0	1	CIAF	
Cc1cc2c(cc1F)[C@@]1(CCC[C@H](C3CC3)C1)NCC2	962381463	YGFXRSZCYPFRCR-YJBOKZPZSA-N	273.395	4.075	0	1	CIAF	
Oc1nc(-c2ccccc2)c2cc(-c3ccncc3)ccc2n1	1772593647	WZGCRWBWQWZBID-UHFFFAOYSA-N	299.333	4.064	0	1	CIAF	
c1cc2cc([C@@H]3COC4(CCCCC4)O3)ncc2s1	1857546037	PIUKXEZOPHRQKS-ZDUSSCGKSA-N	275.373	4.045	0	1	CIAF	
C(=Cc1ccccc1)COC=CCc1ccccc1	2356307206	PHRWAUBLGNHCFN-UHFFFAOYSA-N	250.341	4.473	0	1	CIAF	
CCCCCC=CCC=CCC=CC[C@@]1(O)C=CC(=O)O1	2356594205	LVCOGODTZXUSJZ-SFHVURJKSA-N	290.403	4.207	0	1	CIAF	
CC[C@@](F)(C(=O)c1ccccc1OC)c1ccccc1	230515551	YAXKKGZMQOXVFU-KRWDZBQOSA-N	272.319	4.153	0	3	CIAF	
C=Cc1cc(OC)c2oc(-c3ccc(O)c(OC)c3)cc2c1	13341337	OOTNKTPCQZXBMI-UHFFFAOYSA-N	296.322	4.466	0	1	CIAF	
Oc1ccc(CC[C@@H]2CCC[C@H](c3ccc(O)cc3)O2)cc1	13384935	PFPVUGVMSODGGR-RBUKOAKNSA-N	298.382	4.341	0	1	CIAF	biogenic,in-vitro
CN1[C@H]2CC[C@@H]1C(c1ccccc1)=C(c1ccccc1)C2	13761774	MQNDOATZDZDAHT-PKOBYXMFSA-N	275.395	4.464	0	1	CIAF	
O=C(Nc1ccccc1Cl)Oc1ccc2ncccc2c1	64553428	UDRSWAIXXIXKPZ-UHFFFAOYSA-N	298.729	4.499	0	1	CIAF	
c1ccc(Oc2cncc(NCC3CCCCC3)n2)cc1	82068554	RVBDRPVBEOMZRA-UHFFFAOYSA-N	283.375	4.261	0	1	CIAF	
CC(C)(C)O[C@@H](C(=O)O)c1ccccc1-c1ccccc1	220738257	VPIYSKBTEUAMDW-MRXNPFEDSA-N	284.355	4.294	0	1	CIAF	
Cc1ccc2ccccc2c1-c1nc2c(C)nccc2[nH]1	586884765	YPPFUHYPOWOQGN-UHFFFAOYSA-N	273.339	4.395	0	1	CIAF	
CC(C)[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4	587215125	IDRKRFMFQSUATE-CYBMUJFWSA-N	251.373	4.094	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H](C(C)C)C1)O2	587410226	YZSDBRQPCJLDPY-SCLBCKFNSA-N	287.403	4.127	0	1	CIAF	
CCCC/C=C\c1nc2cc(C(F)(F)F)ncc2[nH]1	587966537	VUMLDVLKUVTWQS-WAYWQWQTSA-N	269.270	4.180	0	1	CIAF	
COc1cccc2c([C@H]3[C@H](CC#N)C3(C)C)c(C)[nH]c12	6933444	CDGSZIIETZIYDA-SWLSCSKDSA-N	268.360	4.138	0	1	CIAF	biogenic
CCCN(CCC)[C@@H]1COc2c(cccc2-c2ccoc2)C1	29330772	PYRDKFKAOMQLLU-KRWDZBQOSA-N	299.414	4.372	0	1	CIAF	
CC[C@](C)(Cc1ccc(O)cc1)c1ccc(O)cc1	45244850	SVTOZBWTNXWWDH-QGZVFWFLSA-N	256.345	4.008	0	1	CIAF	
Nc1ncc(-c2ccc(Cl)cc2)n1C1CCCCC1	66099560	QZWUSJNVFBVAON-UHFFFAOYSA-N	275.783	4.291	0	1	CIAF	
Cc1ccc(-c2nc(CN[C@@H](C)C(C)(C)C)co2)cc1	72102824	SBYPFUNMXMZPGM-ZDUSSCGKSA-N	272.392	4.174	0	1	CIAF	
Cn1ccc2c(N3CCCCC3)cc3c(c21)[C@@H]1CC[C@H]3O1	72138536	WDEXBFCRLFPYHS-CVEARBPZSA-N	282.387	4.075	0	1	CIAF	
CCC12C[C@@H]3C[C@@H](C1)CC(N(C)Cc1ccccc1)(C3)O2	102176661	LXKQTCBHFTZJNI-YXWAVELNSA-N	285.431	4.204	0	1	CIAF	
Cc1ccc(-c2nn(CNc3ccccc3)c(=S)o2)cc1	103230753	MECUJZYXJYTNHV-UHFFFAOYSA-N	297.383	4.251	0	1	CIAF	
CCS[C@@H](C)C[C@H]1Cc2onc(CC)c2[C@@H](N=O)C1	169688025	NYPHPZFFBFQXCV-UMNHJUIQSA-N	282.409	4.139	0	1	CIAF	
O=C(Nc1cc2cnc(C3CCCCC3)cc2cn1)C1CC1	169700074	PEHSBLYFVRSQFU-UHFFFAOYSA-N	295.386	4.026	0	1	CIAF	
Cc1cc(O)cc2c1O[C@@](C)(CCCC(C)C)CC2=O	299856997	DLLRUJNTFGVYDY-KRWDZBQOSA-N	276.376	4.251	0	1	CIAF	
CC(C)(C)c1cccc2nc(CCc3cccc(O)c3)[nH]c12	586896593	UZJCFRLPFZPQOT-UHFFFAOYSA-N	294.398	4.351	0	1	CIAF	
Cc1ccc(C)c2[nH]c(-c3ccc4c(c3O)CCCC4)nc12	586897717	IGJFBADMYXFYHO-UHFFFAOYSA-N	292.382	4.431	0	1	CIAF	
CC(=O)c1[nH]c(C)c(-c2cc3c4c(cccc4n2)CC3)c1C	587212295	RVTTVFMLUHHYQX-UHFFFAOYSA-N	290.366	4.148	0	1	CIAF	
CCCC/C=C/c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587965958	QWXLIVGIRVQYPK-AATRIKPKSA-N	272.245	4.323	0	1	CIAF	
CCCCCCC(=O)CCC=CC=CC(=O)N[C@@H](C)CC	2356783726	MBUPMCAGGCGJDW-INIZCTEOSA-N	293.451	4.333	0	1	CIAF	
COc1ccc2nc(-c3ccccc3)nc(SC)c2c1	32271140	PKQOIACIYVLNBW-UHFFFAOYSA-N	282.368	4.027	0	3	CIAF	
CN(C)c1ccc(Nc2nccc(-c3cccs3)n2)cc1	26646760	HSAJVDAFGFJPRA-UHFFFAOYSA-N	296.399	4.015	0	1	CIAF	
CN1CCC[C@@H]2[C@H]1c1ccccc1[C@H]2c1ccc(F)cc1	27442976	ZLKQOOAHHPICIU-IPMKNSEASA-N	281.374	4.354	0	1	CIAF	
c1ccc([C@@H]2CN3CCCC[C@H]3c3ccccc32)cc1	28017979	RDHQAERKGRHFCB-OALUTQOASA-N	263.384	4.359	0	1	CIAF	
CSCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2	34420803	HMOVTDMOWFPADA-UHFFFAOYSA-N	292.444	4.200	0	1	CIAF	
c1ccc(CN2[C@@H]3CC[C@@H]2c2c([nH]c4ccccc24)C3)cc1	100753827	PQZAXDIYQMDNRT-DNVCBOLYSA-N	288.394	4.430	0	1	CIAF	
OCCCCCC[C@@H]1CC[C@@H]2[C@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21	102186205	OPEALXSBJSNYAZ-NYIQUJALSA-N	262.437	4.248	0	1	CIAF	
CC[C@@H](N=O)/C(C)=C/c1ccc(C(F)(F)F)nc1	169723665	HVABOSCYRQBLJO-QEHWCHDUSA-N	258.243	4.049	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3ccoc3C3CC3)nc2c1	586900634	COKVLEZOVLUEGT-UHFFFAOYSA-N	256.280	4.148	0	1	CIAF	
CC[C@H]1OCCC[C@H]1c1nc2cc(Cl)c(F)cc2[nH]1	586914607	WUWPGVQGFCFDKN-AMIZOPFISA-N	282.746	4.028	0	1	CIAF	
O=C1C[C@H]([C@H]2C[C@H]3CC[C@H]2C3)Oc2c1ccc1c2CCCC1	587520780	AURSCQHUPCLYPV-ZSOXWFNISA-N	296.410	4.335	0	1	CIAF	
c1ccc(-c2nnc3ccc(-c4cccs4)cn23)cc1	1857608750	BOKJAXGLHKMNLA-UHFFFAOYSA-N	277.352	4.125	0	1	CIAF	
O=NC=C1N(Cc2ccccc2)C=CN1c1ccc(F)cc1	1857626641	VOUGEJBXKNVGCP-UHFFFAOYSA-N	295.317	4.184	0	1	CIAF	
CCO[C@H]1CCCc2nc(Nc3ccc(F)cc3)sc21	1857770865	DEUDIHHCKPKALC-ZDUSSCGKSA-N	292.379	4.440	0	1	CIAF	
CSC(=S)/C=C(\O)c1ccc(C(F)(F)F)cc1	1911586314	PYULKPHEVBITIG-TWGQIWQCSA-N	278.320	4.295	0	1	CIAF	
Clc1ccc2c(c1)-c1ccc3c(c1=N2)=Nc1ccccc1-3	2356858378	SZOWDTQDWJZNDQ-UHFFFAOYSA-N	288.737	4.203	0	1	CIAF	
CCc1cc(NCc2cccc3ccccc23)c(=O)[nH]c1C	5887243	ZPNXTKMXMTVKSV-UHFFFAOYSA-N	292.382	4.011	0	1	CIAF	
Cc1cccc(-c2oc3ccccc3c(=O)c2C)c1	103214466	LSKNKBWDQRFOJV-UHFFFAOYSA-N	250.297	4.077	0	1	CIAF	
CC(C)[C@H]1CC(O)=C(Sc2ccccc2Cl)C(=O)O1	299832630	KAFYDDORKSYMHA-LLVKDONJSA-N	298.791	4.173	0	1	CIAF	
O=C(Nc1ccc(-c2cccnc2)cc1F)c1ccccc1	299833552	PWZMPZVPDXSUEG-UHFFFAOYSA-N	292.313	4.140	0	1	CIAF	
C[C@H]1CCO[C@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)C1	586917537	RNTZTLGCFDGKER-MADCSZMMSA-N	285.174	4.357	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](CC1CCCCCC1)O2	587407182	YPFULWBUDFVBHM-AWEZNQCLSA-N	287.403	4.272	0	1	CIAF	
O=C(CC1CCCC1)n1nc2cc1Oc1ccc(F)cc1-2	587873566	HOYBYPHQQJEGSR-UHFFFAOYSA-N	286.306	4.015	0	1	CIAF	
CC(=O)c1ccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2c1	587960291	KPPFZTSCPFUIDC-HOTGVXAUSA-N	290.366	4.112	0	1	CIAF	
CC(C)=CCCC(C)=CCC[C@@](C)(O)[C@H]1COC(C)(C)O1	2356690633	FKEAHKJGDUNXFE-SJLPKXTDSA-N	296.451	4.362	0	1	CIAF	
O[C@@H](Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)c[nH]1	61928896	PKRGVWISSXBTJV-INIZCTEOSA-N	298.773	4.006	0	3	CIAF	
CN(C)[C@H]1Cc2ccccc2[C@@H](c2ccccc2Cl)C1	26820432	JPDOYLRZYOLBPB-YOEHRIQHSA-N	285.818	4.348	0	1	CIAF	
C1=C(c2c(-c3ccccc3)[nH]c3ccccc23)CCNC1	28526174	IAUMSVMHUGIVJE-UHFFFAOYSA-N	274.367	4.212	0	1	CIAF	
CC(C)(C)c1ccc(-c2ccc(NC(N)=O)cc2)cc1	28712011	CQQWFWURFCAFPP-UHFFFAOYSA-N	268.360	4.142	0	1	CIAF	in-vivo
CC[C@H](C)Cc1ccc(OCC(=O)O)c(Cl)c1Cl	62241549	PCRBZOCSBMHOTP-QMMMGPOBSA-N	291.174	4.045	0	1	CIAF	
O=C(O)CCCCC[C@H]1CC[C@@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1	231930450	AYMKDPCMEDAVJJ-BZZISCTASA-N	276.420	4.340	0	1	CIAF	
Cc1cc2nc(-c3ncccc3C(F)(F)F)[nH]c2cc1F	587108446	MWPNRSSLGZQFJX-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
CNc1c(F)cccc1-c1nc2ccc(SC)cc2[nH]1	587136016	VGCVCIYZMBQZBT-UHFFFAOYSA-N	287.363	4.133	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(C)(C)[C@@H]2CC[C@@]1(C)C2	587408536	OQKHQEWEVSADTC-HQOQDVMHSA-N	299.414	4.127	0	1	CIAF	
CO[C@@H](C)c1ccc([C@@H]2NCCc3cc(C)c(F)cc32)cc1	962088850	GVKOUTWWYGPQON-DJJJIMSYSA-N	299.389	4.077	0	1	CIAF	
C[C@@H]1[C@@H]2CC[C@@H]3[C@@H]4CCc5ccccc5[C@@H]4CC[C@@]32CN1C	2356480643	LFOAPICTEBWXGA-WCPWDIOKSA-N	295.470	4.473	0	1	CIAF	
COC(=O)CCCCC[C@@H]1CC[C@@H]2[C@H](C1)[C@@H]1[C@@H]3CC[C@@H]3[C@@H]12	2356529355	CTNPJOXRHWPKLX-XMOMREJFSA-N	290.447	4.428	0	1	CIAF	
CC(C)(C)c1cc(C(=O)c2ccoc2)cc2c1OCC2(C)C	22598	VIMAIHHLNMPGTE-UHFFFAOYSA-N	298.382	4.478	0	1	CIAF	
COc1ccc2c(=O)cc(-c3ccccc3Cl)oc2c1	27554621	SNHUTSYEPDYGDX-UHFFFAOYSA-N	286.714	4.122	0	1	CIAF	
CC[C@H]1Oc2c(ccc(O)c2C)-c2c(C)cc(O)cc21	28571840	FINZGIOHTZUMEJ-OAHLLOKOSA-N	270.328	4.225	0	1	CIAF	
Nc1ccc(-c2cccs2)cc1NC(=O)c1ccccc1	29126955	UVIOPWAIOGENCM-UHFFFAOYSA-N	294.379	4.250	0	1	CIAF	
CCCC1=NN(C(=O)OCCC(C)C)[C@H](CCC)N=N1	40791373	KIPXHTLXWATSRU-CYBMUJFWSA-N	282.388	4.177	0	1	CIAF	
CCCCc1ccc(-c2nc(C)c(C(=O)OC)s2)cc1	72170183	XGTCMQWFALJKJB-UHFFFAOYSA-N	289.400	4.248	0	1	CIAF	
CC1=Nc2ccccc2C[C@@H](c2ccccc2F)N1C	101301433	RURMSXBJBLKGND-KRWDZBQOSA-N	268.335	4.105	0	1	CIAF	
Cc1ccc(-c2nc(-c3nc4cccc(F)c4[nH]3)cs2)o1	587017016	QYDLMOUBZCLRJP-UHFFFAOYSA-N	299.330	4.394	0	1	CIAF	
CC1=C(C)C[C@H]([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	587405782	NHEOPDALZFNWFY-DYVFJYSZSA-N	285.387	4.048	0	1	CIAF	
CCC[C@@H]1CCCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587406861	WKQZXJBQQACXTQ-FZKQIMNGSA-N	287.403	4.272	0	1	CIAF	
CC(C)(C)c1[nH]c2ccc(F)c(Cl)c2c1-n1cccn1	587631732	KNKOSDYLXFODGN-UHFFFAOYSA-N	291.757	4.444	0	1	CIAF	
COCc1cc(C)cc2c1Oc1ccc(C)cc1C2	2356437263	MRBIRZRJWWGIGH-UHFFFAOYSA-N	254.329	4.146	0	1	CIAF	
CC[C@@H](C(=O)OC(C)C)c1ccc2ccccc2c1	36387589	KKMKFWXSTCBNQK-MRXNPFEDSA-N	256.345	4.285	0	3	CIAF	
Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@@H]2c2cc(C)no2)N3C)cc1	4383518	JWOFBAPJYPWTNI-VUHPKUFZSA-N	296.414	4.025	0	1	CIAF	
Cc1ccccc1[C@H]1SC2(CCNCC2)c2ccccc21	27864912	AVHOXQCHMJKTJX-GOSISDBHSA-N	295.451	4.410	0	1	CIAF	
CC(C)c1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1	96914984	MNPRXNBRKPFOQB-UHFFFAOYSA-N	280.323	4.289	0	1	CIAF	
C=Cc1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1	114428704	DDAYYXXMLAVEIZ-SFHVURJKSA-N	277.367	4.137	0	1	CIAF	
C[C@H]1c2c([nH]c3ccc(Cl)cc23)C[C@H]2CCN(C)C[C@H]21	169373561	HSELXWOXZVCNKH-GYSYKLTISA-N	288.822	4.049	0	1	CIAF	
Cc1ccccc1C(=O)Nc1cc(-c2ccccc2)ccn1	299823876	AONKJNNZBCTCCK-UHFFFAOYSA-N	288.350	4.309	0	1	CIAF	
CC(C)=CCC[C@@H](C)C[C@H]1CC(=O)c2ccc(O)cc2O1	299841222	YQPJMXQVQXHRIS-HIFRSBDPSA-N	288.387	4.499	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2cccc(Br)c2[nH]1	586888903	KARWLFCQYAKQMC-SDBXPKJASA-N	279.181	4.229	0	1	CIAF	
COc1cccc2nc(-c3csc4ccc(O)cc34)[nH]c12	587032383	IXAVKSXYXVPDIV-UHFFFAOYSA-N	296.351	4.159	0	1	CIAF	
Cc1cc(F)c2[nH]c(Cc3c[nH]c4ccc(F)cc34)nc2c1	587175715	ZVACSOYOJSMTJT-UHFFFAOYSA-N	297.308	4.222	0	1	CIAF	
Cc1cccc2c1Cc1c-2nc2cccc3c2c1CC3	587215799	VHKRJYPCBQCGDJ-UHFFFAOYSA-N	257.336	4.213	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCC(C)(C)C)O2	587402347	BWZBTBCUNBPYHZ-QGZVFWFLSA-N	275.392	4.127	0	1	CIAF	
Cc1c(-c2cccnc2)[nH]c2ccc(F)c(Cl)c12	587632268	INOLDCZMMCTKAD-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(-n3cc(C)cn3)c2c1	587640512	ATZNNVYJRUPTDU-LBPRGKRZSA-N	267.376	4.484	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(CCCN(C)C)c2c1	587641564	HOOXWLKZMFZKFF-ZDUSSCGKSA-N	272.436	4.484	0	1	CIAF	
CCC[C@@H](c1nc2cc(OC)c(C)cc2[nH]1)C(C)C	587955426	OWMUSYLTKZLZNF-GFCCVEGCSA-N	260.381	4.420	0	1	CIAF	
CCCC/C=C/c1nc2cc(F)c(F)c(F)c2[nH]1	587964756	CCRCNKAOCXFTPZ-AATRIKPKSA-N	254.255	4.184	0	1	CIAF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3cc(F)cnc3[nH]2)C1	587968396	BYYZFEHLQZFZFI-NXEZZACHSA-N	261.344	4.027	0	1	CIAF	
CCCN(CCC)[C@@H]1Cc2c(O)cccc2CC1(C)C	13819973	MACWMSCVAOKCEZ-QGZVFWFLSA-N	275.436	4.008	0	1	CIAF	
CC[C@@]12CCCN(CCc3c(n(C)c4ccccc34)CC1)C2	14684595	FGBWGNYNDBIOAS-HXUWFJFHSA-N	296.458	4.159	0	1	CIAF	
Cc1ccc(C(=O)CSC(=S)SC(C)C)cc1	28709960	GCXQASFNNFIAQD-UHFFFAOYSA-N	284.471	4.337	0	1	CIAF	
COC(C)(C)CCC[C@@H](C)C/C=C/C(C)=C/C(=O)N(C)C	29317594	VVYNCDQWXBBGHO-VQTLTRSMSA-N	295.467	4.199	0	1	CIAF	
C1=C(CCNCc2coc(-c3cccs3)n2)CCCC1	72184777	KDEGIOQDEJIVNE-UHFFFAOYSA-N	288.416	4.383	0	1	CIAF	
O=c1c(/C=C/c2ccncc2)coc2ccc(Cl)cc12	103232375	RMKLOPZNAZBBTC-OWOJBTEDSA-N	283.714	4.012	0	1	CIAF	
Fc1ccc(-c2cnc3cc(-c4ccco4)ccn23)cc1	299862260	MUWYHOQXJHZLKS-UHFFFAOYSA-N	278.286	4.400	0	1	CIAF	
Fc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1F	586883084	GRMUQAGDRLLLCF-BHGXRVDKSA-N	288.341	4.309	0	1	CIAF	
Cc1ccc2ccccc2c1-c1nc2cncc(C)c2[nH]1	586883579	LAKVFBKJTOPMFP-UHFFFAOYSA-N	273.339	4.395	0	1	CIAF	
Cc1c(F)ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12	586886825	QLPIZMHERYANFE-KUHUBIRLSA-N	292.357	4.382	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1	586892709	VOHWDXQWXDFVEY-QTTZVWFDSA-N	270.163	4.168	0	1	CIAF	
Fc1cc(F)c(-c2cc3c4c(cccc4n2)CC3)cc1F	587210317	OCEYOPVNBGISTN-UHFFFAOYSA-N	285.268	4.418	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC1(C)CC1)CC2=O	587479304	CZZXSPMMBNOPPA-GOSISDBHSA-N	288.387	4.259	0	1	CIAF	
CCOC(=O)c1c(C(F)F)[nH]c2c(C)cc(Cl)cc12	587624804	SGYUMFJJDMZVTL-UHFFFAOYSA-N	287.693	4.244	0	1	CIAF	
CC[C@]1(/C=C/c2ccc(C)cc2)NCCc2c(C)ccnc21	963069485	MWVFIDXNBNAQAW-RGFVMQALSA-N	292.426	4.163	0	1	CIAF	
C[C@H](O)CC=CC=CCCCCCc1cccnc1	2356515339	KVTVYOVSAHMPHK-INIZCTEOSA-N	259.393	4.068	0	1	CIAF	
CCOC(=O)/C=C(C)/C=C/C[C@H](C)CC[C@H]1OC1(C)C	29317311	JPXKZDJYHSDUTH-STTDEITRSA-N	280.408	4.036	0	1	CIAF	
CC(C)(C)c1cccc([C@H]2O[C@@H]2c2ccc(C(=O)O)cc2)c1	34110898	MLYDRXAOQWKMFF-IAGOWNOFSA-N	296.366	4.495	0	1	CIAF	
CC(C)CNCCCOc1ccc(Oc2ccccc2)cc1	41506424	AMXHWYVGCAVKJP-UHFFFAOYSA-N	299.414	4.493	0	1	CIAF	
Cc1ccc2c(c1)NC(=O)CC(c1cccc(Cl)c1)=N2	101095286	ISECIPVAVBYNLZ-UHFFFAOYSA-N	284.746	4.111	0	1	CIAF	
C[C@@H](Cc1cccc(O)c1)[C@@H](C)Cc1cccc(O)c1	166561817	VYHSYELGPVEKBX-KBPBESRZSA-N	270.372	4.155	0	1	CIAF	
COc1c(F)cc(-c2nc3ccc(C)c(C)c3[nH]2)cc1F	587135059	RKOBAPODKPUZDD-UHFFFAOYSA-N	288.297	4.134	0	1	CIAF	
O=CNc1c(-c2ccccc2)[nH]c2cc(Cl)c(F)cc12	587631786	UMMKRUXRENJAPB-UHFFFAOYSA-N	288.709	4.196	0	1	CIAF	
CCCc1c(-c2cccnc2)[nH]c2cccc(F)c12	587636920	PPNCWCDIHRETBC-UHFFFAOYSA-N	254.308	4.322	0	1	CIAF	
CC/C(=C/c1nc2cc(F)cnc2[nH]1)c1ccc(C)cc1	587967178	MAFFXPBILVXXIH-WQLSENKSSA-N	281.334	4.356	0	1	CIAF	
Cc1ccc(N2C[C@@]3(C)NCC[C@H]3c3cc(C)ccc32)cc1	1857574658	QXRFTZSLKJIIFB-AZUAARDMSA-N	292.426	4.291	0	1	CIAF	
c1ccc2c(Sc3nc4ccccc4[nH]3)nccc2c1	1911570932	XIGANEHEXMHGLV-UHFFFAOYSA-N	277.352	4.262	0	1	CIAF	
CC1(C)C(=O)Nc2ccc(-c3cc(F)cc(Cl)c3)cc21	13860669	DJHDHSHMUYICSV-UHFFFAOYSA-N	289.737	4.376	0	1	CIAF	
Cn1ccc2c(N3CCCCCC3)cc3c(c21)[C@@H]1CC[C@H]3O1	72134850	CZCFRFCDLWGKMU-SJORKVTESA-N	296.414	4.465	0	1	CIAF	
C/C(=C\C=C\C(C)(C)O)[C@@H]1CCc2ccccc2C1	299828338	QUNGHNDAZDEGGQ-UULXOBKQSA-N	256.389	4.065	0	1	CIAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc(C)c(C)c3[nH]2)cc1	586887610	INVPIGPBXJGXND-RDTXWAMCSA-N	294.398	4.325	0	1	CIAF	
Cc1nc(C)c(-c2cc3c4c(cccc4n2)CC3)s1	587361214	SJHIBHLVXBWMRC-UHFFFAOYSA-N	266.369	4.074	0	1	CIAF	
Clc1nccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12	587952067	XPMUGFHFXRSBCO-UHFFFAOYSA-N	299.761	4.210	0	1	CIAF	
CCCC/C=C/c1nc2c(C)c(Br)cnc2[nH]1	587966266	UEDLPMIRZKDQDU-VOTSOKGWSA-N	294.196	4.232	0	1	CIAF	
Cc1ccc2oc(N[C@H](C)c3cccc(Cl)c3)nc2n1	1772604203	LFBKLLREXIIAKA-SNVBAGLBSA-N	287.750	4.358	0	1	CIAF	
COc1ccc(F)cc1[C@H]1C[C@H]1CNCC1CCCCC1	1772620127	DDAQJNRLCZWQHC-HOCLYGCPSA-N	291.410	4.108	0	1	CIAF	
c1ccc(CN2CCCc3[nH]c4ccccc4c3C2)cc1	1857535794	RHKXYDZLDBPDNX-UHFFFAOYSA-N	276.383	4.116	0	1	CIAF	
Cc1cc(Cl)n2cc(-c3ccc(Cl)cc3)nc2n1	1857561435	CMKOSFPGONQDRC-UHFFFAOYSA-N	278.142	4.012	0	1	CIAF	
CC=Cc1ccc(O[C@H](C)C(=O)c2ccc(O)cc2)cc1	2356653775	KHCGTBDEZIKXLU-CYBMUJFWSA-N	282.339	4.076	0	1	CIAF	
Cc1ccc2c(c1)N(Cc1ccccc1)C(=O)[C@@H](C)S2	61898191	NSBLPGMLVJKXKD-CYBMUJFWSA-N	283.396	4.022	0	3	CIAF	
CC(=O)c1cc(-c2cc3ccc(O)cc3s2)ccc1O	13472837	OMWHRKOJZOAICL-UHFFFAOYSA-N	284.336	4.182	0	1	CIAF	
O=C(O)CCc1ccc2oc(-c3ccccc3)cc2c1	71329762	XOXKYEJIFOAUNL-UHFFFAOYSA-N	266.296	4.117	0	1	CIAF	
CC(C)CCc1cc2c(o1)c(N)nc1ccccc12	96910835	IAJWHULUUGRIGH-UHFFFAOYSA-N	254.333	4.152	0	1	CIAF	
c1ccc(-c2cnc3cc4c(cc3c2)[C@@H]2CNC[C@@H]4C2)cc1	101030519	XHYZRGYNDDTAST-IRXDYDNUSA-N	286.378	4.076	0	1	CIAF	
CN1[C@@H]2CC[C@@H]1[C@@H](c1ccccc1)[C@@H](c1ccccc1)C2	101065871	URXGPOFPBIBVGT-WTGUMLROSA-N	277.411	4.421	0	1	CIAF	
CCCC1(c2nc3cc(OC)c(C)cc3[nH]2)CCC1	586877548	CZSYFPRAVGPCIW-UHFFFAOYSA-N	258.365	4.102	0	1	CIAF	
Fc1ccc([C@@H]2Cc3nc4cccc5c4c(c32)CC5)cc1	587212092	BTPSMQDRLRHQDO-HNNXBMFYSA-N	275.326	4.161	0	1	CIAF	
CC(C)SC[C@H]1NCCc2c(Cl)cc(Cl)cc21	963114991	YRPJQCQTQRLPPD-CYBMUJFWSA-N	290.259	4.322	0	1	CIAF	
CCc1ccc(Nc2nc3c(s2)[C@H](OC)CCC3)cc1	1857652984	KFZTUYASCMXYTL-CQSZACIVSA-N	288.416	4.473	0	1	CIAF	
CCC=C[C@H](CC)C[C@]1(CC)C=C(CC)C(=O)O1	2356414618	LTZNAWIQNGLESM-XJKSGUPXSA-N	250.382	4.411	0	1	CIAF	
CCC=CCC=CCC=CCCC=CC[C@@H](O)[C@@H](C)N	2356595671	PEVJDMWZXLRJSP-QZTJIDSGSA-N	277.452	4.280	0	1	CIAF	
C[C@@H](Cc1ccccc1Sc1ccccc1)N(C)C	346484	YFCHMEKCUKTZHE-AWEZNQCLSA-N	271.429	4.330	0	3	CIAF	
N=C(NCc1cccc(Cl)c1)c1cccc(Cl)c1	13487846	WZRFJAWNOKIPAY-UHFFFAOYSA-N	279.170	4.109	0	1	CIAF	
Cc1ccccc1[C@H]1c2ccccc2[C@H]2NCCC[C@H]21	27439686	NWGRBFWGGWYBEZ-GBESFXJTSA-N	263.384	4.181	0	1	CIAF	
CCc1ccc(Oc2ccc(C(C)=O)cc2F)c(O)c1	95573874	IWCDWGBUIGLXBG-UHFFFAOYSA-N	274.291	4.089	0	1	CIAF	
CCCN(C)[C@@H]1C(c2ccccc2)=C[C@H]2CC[C@H]1C2	101325456	CNLRPQVMVRVNLA-ZVZYQTTQSA-N	255.405	4.210	0	1	CIAF	
CC(C)=CCc1cc2c(cc1O)[nH]c1cc(O)c(C=O)cc12	238788540	CORPBZKBRYRGRI-UHFFFAOYSA-N	295.338	4.054	0	1	CIAF	
Cc1c(O)ccc2c1OC1=C(CC[C@@H](C)C1)C2(C)C	299823082	DCFDBKAHTLOFTA-SNVBAGLBSA-N	258.361	4.445	0	1	CIAF	
COc1ccc(-c2coc3ccc(Cl)cc3c2=O)cc1	299851749	JIGPAFFDAHXKCU-UHFFFAOYSA-N	286.714	4.122	0	1	CIAF	
Cc1cccc(OCCOc2ccc(-n3cccc3)cc2)c1	473135435	IGJBFTSUQMAEJN-UHFFFAOYSA-N	293.366	4.244	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2ccc3nc(C)ccc3c2[nH]1	586888356	IQSMQRKEWGYKBX-YVEFUNNKSA-N	265.360	4.323	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@H]3C[C@H]3c3cccc(F)c3)nc2c1	587162536	WQULCFRWUYBWKK-STQMWFEESA-N	284.309	4.421	0	1	CIAF	
Cc1cc(C)cc(OCc2nc3cc(C)cc(F)c3[nH]2)c1	587565135	YFAYKSIXWJIDBI-UHFFFAOYSA-N	284.334	4.206	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(-c3cnn(C)c3)c(C(C)=O)c2c1	587642448	LZCCGZLFHCBAPI-LLVKDONJSA-N	295.386	4.285	0	1	CIAF	
c1ccc(CCC[C@H]2COc3ccccc3C2)cc1	1772592296	GYZAHBWQZGJCIP-MRXNPFEDSA-N	252.357	4.261	0	1	CIAF	
CCOP(=O)(OCC)[C@H]1C[N@]1[C@H](CC)c1ccccc1	1857622869	SJKZEXKYQGUZOT-OWCLPIDISA-N	297.335	4.046	0	1	CIAF	
CCC=CCCCCCCCCC=C1C(=O)O[C@@H](C)[C@@H]1O	2356340604	SYQYUHNZUXSKCQ-RDJZCZTQSA-N	294.435	4.306	0	1	CIAF	
CCCC1=N[C@@H](c2ccccc2)c2ccccc2CN1C	13600198	SIWDRPBJRKAWNE-IBGZPJMESA-N	278.399	4.420	0	1	CIAF	
Clc1ccc2c(c1)C=C(Cc1ccccc1)CO2	42966736	FFATYMSZROPJDS-UHFFFAOYSA-N	256.732	4.359	0	1	CIAF	
Clc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1	72106582	PWUSXYHXDCAKDO-ONEGZZNKSA-N	254.720	4.387	0	1	CIAF	
COc1cc2c(cc1[C@H](C)N1CCCC1)C=CC(C)(C)O2	96932099	KIKBEQTUAIDKPB-ZDUSSCGKSA-N	287.403	4.036	0	1	CIAF	
CC(C)COc1cccc(-c2cncn2C(C)C)c1	103177396	XPBLOHJBCNDFIT-UHFFFAOYSA-N	258.365	4.166	0	1	CIAF	
CC(C)=CCN1CC[C@]2(C)c3ccccc3C[C@@H]1[C@@H]2C	145942906	LVXVKULGFQUGIV-IPELMVKDSA-N	269.432	4.177	0	1	CIAF	
CCCCN1CCC2(CCCc3sccc32)CC1	169324134	SNEWNKNEIHDASS-UHFFFAOYSA-N	263.450	4.218	0	1	CIAF	
C=Cc1ccc(-c2nc3cc(F)c(F)cc3[nH]2)cc1	586880983	JASREIJTGUINBH-UHFFFAOYSA-N	256.255	4.151	0	1	CIAF	
Cc1c(F)ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586885520	VNCSINDAASWTJJ-PAKFGRKTSA-N	284.378	4.478	0	1	CIAF	
FC1(F)C[C@H]1[C@H]1c2ccsc2CCN1Cc1ccco1	962712474	UTVDQPNLTKSDLD-GXTWGEPZSA-N	295.354	4.096	0	1	CIAF	
CN1C[C@@H]2Cc3ccc(Cl)cc3[C@H](c3ccccc3)[C@H]2C1	1772638265	ZHKXDUQRKZQCQV-SNRMKQJTSA-N	297.829	4.206	0	1	CIAF	
Cc1nc(Nc2ccc3ncccc3c2)c(C)c(C)c1O	1857774570	WNUKNJKGXKVOHK-UHFFFAOYSA-N	279.343	4.004	0	1	CIAF	
CC[C@H](Cc1ccccc1)c1ccc(OCCN(C)C)cc1	1911584956	BEAQUSVQDKEQBI-GOSISDBHSA-N	297.442	4.363	0	1	CIAF	
CCCCC[C@@](C)(O)c1cccc(OCc2ccccn2)c1	25986326	JVLDBSMJDUITJV-LJQANCHMSA-N	299.414	4.448	0	1	CIAF	
C[C@H]1C[C@@](C)(C(=O)c2ccco2)C=C1c1ccco1	66156600	HBUOAYCERJCXHN-MEDUHNTESA-N	256.301	4.185	0	1	CIAF	
Cc1cccc2c3c([nH]c12)-c1[nH]c(=S)ncc1CCC3	82150925	VQSCYSRWBROVRR-UHFFFAOYSA-N	281.384	4.085	0	1	CIAF	
CCCN1CCC(c2cccc(OC(C)C)c2)CC1	95589630	CGNHEDHHAPQRTP-UHFFFAOYSA-N	261.409	4.063	0	1	CIAF	
COc1ccc(-c2ncnc3sc4c(c23)CCCC4)cc1	96909558	ZBIDCFGRLSSCDJ-UHFFFAOYSA-N	296.395	4.246	0	1	CIAF	
COc1ccc(/C=C/c2cc(-c3ccccc3)[nH]n2)cc1	96915978	ZNHVDSQQBQIILR-JXMROGBWSA-N	276.339	4.256	0	1	CIAF	
COc1ccc2[nH]c3c(-c4ccccc4)nccc3c2c1	144733107	XWJQLVFNTGIXBX-UHFFFAOYSA-N	274.323	4.392	0	1	CIAF	
Cc1nc(Nc2ccc(F)c(Cl)c2)c2cc(C)oc2n1	169326735	CFCGQYSUNKOMQX-UHFFFAOYSA-N	291.713	4.376	0	1	CIAF	
CC(C)=CCC[C@H](C)C[C@H]1CC(=O)c2cc(O)ccc2O1	299840636	VULWUTJWJMZERW-ZFWWWQNUSA-N	288.387	4.499	0	1	CIAF	
COc1c(F)ccc(F)c1-c1nc2cc(C)c(C)cc2[nH]1	587133362	UTGLTWQDERPHEL-UHFFFAOYSA-N	288.297	4.134	0	1	CIAF	
Clc1cccc2nc(COC/C=C\c3ccccc3)[nH]c12	587780553	CHTVWPLVWBSFCP-YVMONPNESA-N	298.773	4.446	0	1	CIAF	
Clc1ccc(-c2cccc3nccn23)c(Cl)c1	61905481	ROHZQWNBPDRLPN-UHFFFAOYSA-N	263.127	4.308	0	3	CIAF	
CC(C)c1ccc(C(=O)[C@H](C)CN2CCCCC2)cc1	3647960	SSQIIGCIWQHQGZ-OAHLLOKOSA-N	273.420	4.115	0	1	CIAF	biogenic
CC(=O)Oc1c2c(c(C)c3c(C)coc13)[C@@H](C)CCC2	13380909	WMDVSLKCVMKCRK-VIFPVBQESA-N	272.344	4.415	0	1	CIAF	
C[C@H]1[C@@H]2Cc3cc4cc[nH]c4cc3[C@@]1(C)CCN2CC1CC1	27900298	FNKKDOCWGPFFMB-MRFFXTKBSA-N	294.442	4.102	0	1	CIAF	
CNCCC1=C[C@H](CCc2ccccc2)c2ccccc21	28523299	LDXCGWWDUYGVEW-KRWDZBQOSA-N	277.411	4.410	0	1	CIAF	
C[C@H](c1ccc2c(c1)[nH]c1ccccc12)n1ccnc1	40973453	VCFYTQOGKYSBGI-GFCCVEGCSA-N	261.328	4.127	0	1	CIAF	in-vivo
C[C@]12CCC(=O)C[C@@H]1CCC1=C2CC[C@]2(C)C(=O)CC[C@H]12	504329141	MGIJCNIGYBGBEU-CJCLCCARSA-N	286.415	4.232	0	1	CIAF	biogenic
C=Cc1ccc(-c2nc3cnc(C(F)(F)F)cc3[nH]2)cc1	586880333	FKDJILWCBBLILV-UHFFFAOYSA-N	289.260	4.287	0	1	CIAF	
Cc1c(Cl)ccc2nc(-c3cnc(Cl)s3)[nH]c12	587023315	NGVONESJMHFMHZ-UHFFFAOYSA-N	284.171	4.302	0	1	CIAF	
Fc1cc(F)c2[nH]c(/C=C/c3ccsc3)nc2c1	587025128	HQXVRPBYJFTHAQ-OWOJBTEDSA-N	262.284	4.073	0	1	CIAF	
C[C@@H]1CCc2sc(-c3nc4c(O)cccc4[nH]3)cc2C1	587033764	MKHLUNVTJLJIJK-SECBINFHSA-N	284.384	4.122	0	1	CIAF	
Cc1nccc2[nH]c(C3(c4ccc(Cl)cc4)CCC3)nc12	587073637	IRMVNPSGGSCWCA-UHFFFAOYSA-N	297.789	4.390	0	1	CIAF	
CC/C=C\C[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587480454	KJZUVIKUBDLKLD-FOQNGQEVSA-N	274.360	4.035	0	1	CIAF	
CCCCc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1	1772653590	FMHOBDJYIVMCEQ-ZHACJKMWSA-N	284.355	4.161	0	1	CIAF	
CCOC(=O)c1cc(-c2ccccc2)c2cccc(O)c2c1	1857572467	APELFXKOGAAGLN-UHFFFAOYSA-N	292.334	4.389	0	1	CIAF	
CCCC[C@H](CC)CC(=C[C@@]1(CC)OC(=O)C[C@H]1O)CC	2356616952	LXZFHDASUHPSMA-YXJHDRRASA-N	296.451	4.386	0	1	CIAF	
CC(C)=CCOn1c(C=C(C)C)nc2c(C)cccc21	6523209	LMCRWOCEBLBSTB-UHFFFAOYSA-N	270.376	4.163	0	1	CIAF	
CN(C)CCC1=C[C@H](Cc2ccccc2)c2ccccc21	36458045	CKYIFJXFLBXUQQ-SFHVURJKSA-N	277.411	4.362	0	1	CIAF	in-vivo
CC(C)=CCc1c(O)cc(CCc2ccc(O)cc2)cc1O	40862227	VCJYHWBQMOWVDT-UHFFFAOYSA-N	298.382	4.097	0	1	CIAF	
CC(C)=CCC/C(C)=C/C1=NO[C@@H](c2ccccn2)O1	72117061	OXESPDVNDCCXLE-BYIUCRAPSA-N	272.348	4.133	0	1	CIAF	
Cc1ccccc1-c1nc(CN2C[C@H](C)C[C@@H](C)C2)co1	72182357	SYVXUHWAORZMSI-ZIAGYGMSSA-N	284.403	4.128	0	1	CIAF	
Fc1ccccc1Nc1ccnc(Nc2ccccc2)n1	89469976	HMJQMUVLRTWFDS-UHFFFAOYSA-N	280.306	4.103	0	1	CIAF	
CC[C@@]12C[C@H]3C[C@@](N)(C1)C[C@@](c1ccccc1)(C3)C2	100801919	KMRHMPLKDOCESH-BZZMCLGOSA-N	255.405	4.016	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cc(Cl)cc(F)c2[nH]1	586886026	BAHZKNJVOAYBCU-AMIZOPFISA-N	252.720	4.259	0	1	CIAF	
Cc1ccc2nc(-c3c(C)oc4c3C(=O)CCC4)[nH]c2c1C	586904345	SMMFNSBZGJLPNL-UHFFFAOYSA-N	294.354	4.267	0	1	CIAF	
Fc1ccc(/C=C/c2nc3ccc(F)c(F)c3[nH]2)c(F)c1	587149643	OKGRUZLTDPGBLM-QHHAFSJGSA-N	292.235	4.290	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]3CCCC[C@@H]31)O2	587408133	MTQRXVNZCNYQQR-WTANOLMUSA-N	299.414	4.272	0	1	CIAF	
CCc1ccc(NC(=O)c2c(C)[nH]c3cccc(F)c23)cc1	587635711	PLKVTNHFOQSOIL-UHFFFAOYSA-N	296.345	4.430	0	1	CIAF	
CC1(C)CCC(Cc2nc3ccc(O)cc3[nH]2)CC1	587961807	XNIRQLWNKDAGDX-UHFFFAOYSA-N	258.365	4.027	0	1	CIAF	
Cc1cc([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)ccc1F	963101574	DMLUXETYDQOASS-KXBFYZLASA-N	299.364	4.383	0	1	CIAF	
C=Cn1ncc([C@H]2c3ccccc3C[C@@H](C)N2CCC)c1C	963244916	XZTOWOLAZHRJQM-AUUYWEPGSA-N	295.430	4.038	0	1	CIAF	
C[C@@H](C(=O)O)c1cccc([C@H](C)c2ccccc2)c1	13646228	WHCCIVDFHWZGFN-CHWSQXEVSA-N	254.329	4.027	0	1	CIAF	in-vivo
Oc1ccc2c(c1)[C@@H]1CCC[C@@H]1[C@H](c1ccccc1)O2	14972405	XJXOQXSHVJMJAL-VKJFTORMSA-N	266.340	4.410	0	1	CIAF	
FC(F)(F)c1cc(-c2ccccc2)c2nccnc2c1	40859787	RAYUGIVCHFSLAU-UHFFFAOYSA-N	274.245	4.316	0	1	CIAF	
Cc1ccc(Nc2nc(C)cc(-c3cccnc3)n2)c(C)c1	49803411	HPHZFXZNUMSNPB-UHFFFAOYSA-N	290.370	4.207	0	1	CIAF	
C[C@@H](N)C1(c2ccc3ccccc3c2)CCCCC1	66112420	GXDMUUDAPHURSU-CQSZACIVSA-N	253.389	4.389	0	1	CIAF	
Fc1ccc(F)c(-c2cc(NCc3ccccc3)ncn2)c1	82160964	SDQLFWDGWZRKRB-UHFFFAOYSA-N	297.308	4.034	0	1	CIAF	
CC(C)N(Cc1cnc[nH]1)c1ccc(Cl)c(Cl)c1	95562329	QTQMKNGHALLZKU-UHFFFAOYSA-N	284.190	4.132	0	1	CIAF	
CCCCCCN1C(=O)CSc2c(Cl)cccc21	103211831	PUVKCJDOIHALOL-UHFFFAOYSA-N	283.824	4.359	0	1	CIAF	
CCCC(CCC)NC(=O)c1cc2cc(C)ccc2o1	114435862	PFTAOAKGUNZLEE-UHFFFAOYSA-N	273.376	4.440	0	1	CIAF	
Cc1ccc(C)c2[nH]c(-c3ccc(OC(F)F)cc3)nc12	587130976	UKEQYYZITATUNF-UHFFFAOYSA-N	288.297	4.448	0	1	CIAF	
C=Cc1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587405347	KMYLHNLZBUPIGG-LJQANCHMSA-N	293.366	4.101	0	1	CIAF	
O=C1C[C@H](CCC(F)(F)F)Oc2c1ccc1c2CCCC1	587497943	HNRVAMCSJCIZAQ-NSHDSACASA-N	298.304	4.242	0	1	CIAF	
CCCCn1nc(-c2ccccc2)nc1-c1ccccc1	1857598504	OCKKZGOSZGIECM-UHFFFAOYSA-N	277.371	4.412	0	1	CIAF	
c1ccc2c(c1)cc1n2CCc2c-1[nH]c1ccccc21	1638138	QXRZHESFCPDBIE-UHFFFAOYSA-N	258.324	4.346	0	1	CIAF	
CN(C)C[C@H]1CCc2cccc3c4c(n1c23)CCCCCC4	28092872	TUCZFRKSKWCXGX-MRXNPFEDSA-N	296.458	4.349	0	1	CIAF	
NC[C@H]1C[C@@H]1c1cccc(-c2ccc(Cl)cc2)c1	34893399	CRSQNTIPEOAPCI-GDBMZVCRSA-N	257.764	4.069	0	1	CIAF	
C[C@]1(c2ccccc2)CC(CCc2ccccc2)=NO1	49072522	VNXPGUGQXFYHAW-GOSISDBHSA-N	265.356	4.311	0	1	CIAF	
c1ccc(CO[C@@]2(c3ccccc3)C[C@@H]3CC[C@H](C2)N3)cc1	101300547	DFUGHSKLQQMYID-ACDBMABISA-N	293.410	4.013	0	1	CIAF	
C[C@H](Nc1ccccc1)[C@@H](O)c1ccc(C(F)(F)F)cc1	169326226	MUNWUBZDJIGOFD-XHDPSFHLSA-N	295.304	4.239	0	1	CIAF	
CC1(C)N[C@@H]2C[C@]3(C=Nc4ccccc43)[C@@]3(C)CC[C@H]1C[C@@H]23	257502397	OHXDSOCCYBBGAP-IHGOUVDKSA-N	294.442	4.217	0	1	CIAF	
CCC[C@@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1	587403187	KQZZWFDBUYRADP-KRWDZBQOSA-N	275.392	4.127	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1Cc1ccccc1F	587634332	GCLKQALEEIGFAP-UHFFFAOYSA-N	257.283	4.345	0	1	CIAF	
CC(C)=CCCC(C)=CCc1ccc(CO)cc1O	2356561841	IDIFIYHLOYUZKO-UHFFFAOYSA-N	260.377	4.120	0	1	CIAF	
COc1cc(C(=O)O)ccc1[C@H](C)C=CC=C(C)C	2356672134	YEIOFTMZKDEMAB-GFCCVEGCSA-N	260.333	4.019	0	1	CIAF	
Cc1ccccc1-c1n[nH]c(-c2ccccc2Cl)n1	6071966	ZUGIPYUZFXHHTC-UHFFFAOYSA-N	269.735	4.101	0	1	CIAF	
Oc1ccc2c(-c3ccc4c(O)cccc4c3)noc2c1	13583571	KYHABTWEVBKERR-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	
CCCCCOc1ccc2c(c1)CCc1sc(N)nc1-2	29328216	ZEERKTOQDCQXLC-UHFFFAOYSA-N	288.416	4.060	0	1	CIAF	
CC/C=C/CC[C@H]1CCc2cc(=O)c3ccccc3n2C1	95486214	RMFXHXDHNPFBOH-BWPKMQGJSA-N	281.399	4.310	0	1	CIAF	biogenic,in-vitro
Clc1ccc2[nH]c(CNCc3ccccc3)cc2c1	225138116	DRZTYWMUCWSVKS-UHFFFAOYSA-N	270.763	4.111	0	1	CIAF	biogenic
Cc1ccc(C)c2[nH]c(-c3ccc(CN=O)cc3)nc12	587190787	RCLGXTDNLPSLSZ-UHFFFAOYSA-N	265.316	4.113	0	1	CIAF	
O=C1C[C@@H]([C@@H]2C[C@H]3CC[C@H]2C3)Oc2c1ccc1c2CCCC1	587520777	AURSCQHUPCLYPV-VBZWBGKMSA-N	296.410	4.335	0	1	CIAF	
Cc1cc(C)cc(NC(=O)c2c(C)[nH]c3cc(F)ccc23)c1	587635239	IPCGAQRSDDJCJF-UHFFFAOYSA-N	296.345	4.485	0	1	CIAF	
CC[C@@H](C)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587955391	IOWYZXIXMNNMJF-ZCFIWIBFSA-N	260.234	4.234	0	1	CIAF	
COc1ccc2nc(/C=C(/C)CCC=C(C)C)[nH]c2n1	587968195	PWBFRKLISZQUQA-BENRWUELSA-N	271.364	4.116	0	1	CIAF	
Cc1cc(/C=C/c2ccc3cc(N)ccc3n2)cc(C)c1O	1772604697	SFHLHHJTBCPKGJ-ZZXKWVIFSA-N	290.366	4.310	0	1	CIAF	
Fc1ccccc1[C@@H]1SCC2=Nc3ccccc3CN21	6003071	BXYGTAGKUYHPEC-INIZCTEOSA-N	284.359	4.117	0	1	CIAF	
CSc1c(C(=O)Nc2ccccc2)c2ccccc2n1C	13737579	NSWAGYPTXMCALG-UHFFFAOYSA-N	296.395	4.153	0	1	CIAF	
CC(=O)OC[C@@]1(C)CCC[C@@]1(C)C1=CCC(C)=CC1	14767578	FJOBKNMQMMKHET-SJORKVTESA-N	262.393	4.413	0	1	CIAF	
COc1cc(/C=C\c2ccc3ccn(C)c3c2)cc(OC)c1	40847981	VYVNKVFXQYVNPV-PLNGDYQASA-N	293.366	4.366	0	1	CIAF	
COc1c(-c2occ(C)c2C(=O)O)ccc2ccccc12	40876105	ALTYQZBHJIVUTC-UHFFFAOYSA-N	282.295	4.115	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2C[C@H](F)[C@@H]1N2C	100784603	IADBQJBYXQKMJN-OVYGPGRDSA-N	279.374	4.140	0	1	CIAF	
COc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586885929	XSXPJVUEJUNRPP-PZOITXESSA-N	282.387	4.039	0	1	CIAF	
COC(=O)CCCC[C@@H](C)c1cc2c3c(cccc3n1)CC2	587214871	WIJJNDKHTCPWGI-CYBMUJFWSA-N	297.398	4.170	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCC1CCCC1)O2	587402565	FHVNTAXTJOIOOC-SFHVURJKSA-N	287.403	4.272	0	1	CIAF	
Cc1cc(C)n(-c2c(C)[nH]c3c(C)cc(Cl)cc23)n1	587626649	GQJJUMMZZVJSQZ-UHFFFAOYSA-N	273.767	4.241	0	1	CIAF	
c1ccc(CCN2CCCc3[nH]c4ccccc4c3C2)cc1	1857553859	YIMRDOIWEBXCEO-UHFFFAOYSA-N	290.410	4.159	0	1	CIAF	
CC[C@H](C)c1csc2[nH]c(=O)c(-c3ccccc3)c(O)c12	13680008	UAKSJZURHXXMGJ-JTQLQIEISA-N	299.395	4.476	0	1	CIAF	
C/C=C/COc1ccc([C@H](CC(=O)O)c2ccccc2)cc1	14978841	CLSXBGUPDTZCGA-ZMUQKWFASA-N	296.366	4.248	0	1	CIAF	
COc1ccc(CCc2nc3ccccc3s2)cc1OC	103289155	ATMMPPXIZYWBPI-UHFFFAOYSA-N	299.395	4.099	0	1	CIAF	
CC(C)c1c(O)cc(CCc2ccccc2)cc1O	212124082	WLGRPNBWEGDXRZ-UHFFFAOYSA-N	256.345	4.006	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)[C@@H](c1ccoc1)CCC4)CC2	587215610	KCJYKYBMWQCOFU-CQSZACIVSA-N	275.351	4.395	0	1	CIAF	
CC(C)n1ccc(C(=O)c2coc3ccc(Cl)cc23)n1	587277828	FGTNZNGFTYOFHL-UHFFFAOYSA-N	288.734	4.095	0	1	CIAF	
C[C@]1(C2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587527431	VWVUEIZAWOSGBU-GOSISDBHSA-N	270.372	4.089	0	1	CIAF	
Cc1cncc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12	587968038	SEHPQVDNJLGCLZ-UHFFFAOYSA-N	279.387	4.106	0	1	CIAF	
CC1=C(C)C[C@](C)([C@@H]2NCCc3c(C)ccnc32)CC1	963068710	CMCFDUAINAAMNX-QZTJIDSGSA-N	270.420	4.103	0	1	CIAF	
FC(F)(F)Sc1ccc(OCc2ccncc2)cc1	1857650094	FCHGFGLMSRSXMY-UHFFFAOYSA-N	285.290	4.273	0	1	CIAF	
CC(C)=CCCC(C)=CCc1c(O)ccc(C=O)c1O	2356284199	RUHRYKCYHMUSIO-UHFFFAOYSA-N	274.360	4.146	0	1	CIAF	
S=c1sc2ccccc2n1CCc1ccncc1	5332293	OHOOYTLUJZZAGI-UHFFFAOYSA-N	272.398	4.070	0	3	CIAF	
CNCC[C@H](Oc1cccc2ccccc12)c1nccs1	13588089	DCTIZVFKPUZNEA-INIZCTEOSA-N	298.411	4.026	0	1	CIAF	
COc1c2ccoc2nc2c3c(ccc12)CCC(C)(C)O3	15217314	GDHNCKKAQZXURW-UHFFFAOYSA-N	283.327	4.093	0	1	CIAF	
C[n+]1cc(Nc2ccc(Cl)cc2)cc2ccccc21	66157043	KOBAPDFDGJLYAP-UHFFFAOYSA-N	269.755	4.061	0	1	CIAF	
COc1ccccc1Nc1cc(-c2ccccc2)oc(=O)c1	71317009	LCSRYUPBSAJNTG-UHFFFAOYSA-N	293.322	4.059	0	1	CIAF	
CCCCNc1ncc(-c2ccc(Br)cc2)[nH]1	72111419	UQNCOOKLBLIWLC-UHFFFAOYSA-N	294.196	4.051	0	1	CIAF	
Fc1cc(F)cc(-c2noc(/C=C/c3ccccc3)n2)c1	72136584	IPLPOYZPAMEUAD-VOTSOKGWSA-N	284.265	4.185	0	1	CIAF	
CC(C)=CCc1c(O)ccc2[nH]c3cc(O)c(C=O)cc3c12	207898484	KQGVMMURIUNLDR-UHFFFAOYSA-N	295.338	4.054	0	1	CIAF	
C=Cc1nc2ccc(O)c3c2c(c1C)-c1ccccc1C3=O	586991812	QTNKDIKGHBCWCP-UHFFFAOYSA-N	287.318	4.103	0	1	CIAF	
Cc1ccc(C)c2[nH]c(C3(c4cccc(Cl)n4)CC3)nc12	587085145	ZBQGXCPZHMVOHW-UHFFFAOYSA-N	297.789	4.308	0	1	CIAF	
CCOc1cc(-c2nc3ccc(C(C)=O)cc3[nH]2)ccc1C	587778088	IZFJFDZGKYDXIU-UHFFFAOYSA-N	294.354	4.140	0	1	CIAF	
CC/C=C\[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587821409	UUPMLZISPDQCCD-SAVHCQLBSA-N	298.199	4.130	0	1	CIAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccccc2[nH]1	587932801	ZNAZOPHOYWXQKJ-UGSOOPFHSA-N	278.355	4.017	0	1	CIAF	
Cc1ccccc1-c1nccc(NCc2cccs2)n1	4266137	KVXMYZOTHFXFFY-UHFFFAOYSA-N	281.384	4.126	0	1	CIAF	
COC(=O)C(C)(C)c1ccc(-c2cc(C)cc(C)c2)c(O)c1	28822078	RNYZUXUUYUNVSM-UHFFFAOYSA-N	298.382	4.127	0	1	CIAF	
C[C@H](Oc1ccc2ccccc2c1)c1nc2cccnc2[nH]1	587951128	JKTQBOGPDUYUMY-LBPRGKRZSA-N	289.338	4.251	0	1	CIAF	
O=C(Oc1ccc2ccc(O)cc2c1)C1CCCCC1	365219	UXPZHQTXTHQYES-UHFFFAOYSA-N	270.328	4.031	0	3	CIAF	
COc1ccc(O)c(C(c2ccc(C)o2)c2ccc(C)o2)c1	5547662	XAKXSRZBCIZETN-UHFFFAOYSA-N	298.338	4.384	0	1	CIAF	biogenic
CC(C)=CCSc1nnc(Nc2ccc(Cl)cc2)[nH]1	14964176	QTUKFPNHGYNUAP-UHFFFAOYSA-N	294.811	4.260	0	1	CIAF	
CC[n+]1ccc(/C=C/c2cccc3ccccc23)cc1	28225558	WOCXTQOOZVZSCS-ZHACJKMWSA-N	260.360	4.318	0	1	CIAF	
CCC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(C)cc1	40899849	BWLFWOLXVIYAKY-SFHVURJKSA-N	292.382	4.083	0	1	CIAF	
C[C@@H](CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@H]13	59778599	LJYDKYKZGGROIV-ATZCPQFDSA-N	262.437	4.414	0	1	CIAF	in-vitro
CC1(C)C=Cc2c(ccc3oc4ccncc4c23)O1	66259468	XQNKCNMRGMUKKH-UHFFFAOYSA-N	251.285	4.165	0	1	CIAF	
CC(=O)OC(C)(C)[C@H]1CC[C@H](C)C2=C(C1)[C@H](C)CC2	100781957	DRFSOBZVMGLICQ-SCRDCRAPSA-N	264.409	4.491	0	1	CIAF	endogenous,in-man
CCCOCCCOc1ccc(Cc2ccccc2)cc1	103184645	ZNCYBYUHILEHAA-UHFFFAOYSA-N	284.399	4.473	0	1	CIAF	
Cc1csc(Nc2ncccc2Oc2ccccc2)n1	115879265	VSZXWBUCYVJAHD-UHFFFAOYSA-N	283.356	4.382	0	1	CIAF	
C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21	145624480	GIWQIXCJHHWPIT-WWELPLAASA-N	286.415	4.170	0	1	CIAF	
CC(C)=CCC/C(C)=C/CNC(=O)CCc1ccccc1	299841298	ZCEWIRZWVZJHNW-SAPNQHFASA-N	285.431	4.428	0	1	CIAF	
Cc1nccc2[nH]c([C@@H](C)SCc3ccccc3)nc12	586963665	PYSNTCOMDLOWHD-GFCCVEGCSA-N	283.400	4.261	0	1	CIAF	
C[C@H]1CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587525415	POIHIZHUNVSUNC-ORAYPTAESA-N	284.399	4.480	0	1	CIAF	
CC(C)C[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587526655	WLRNYKRUGJPAFA-SFHVURJKSA-N	272.388	4.335	0	1	CIAF	
Cc1cccc(C)c1NC(=O)c1c(C)[nH]c2cccc(F)c12	587636108	ZOWJXJRHZTVNRH-UHFFFAOYSA-N	296.345	4.485	0	1	CIAF	
O=C(O)c1cc2cc(/C=C/c3ccccc3)ccc2cc1O	1857620673	CLYTYBSLQVGWSS-VOTSOKGWSA-N	290.318	4.414	0	1	CIAF	
CC[C@@H](C)C[C@@H](C)C=C(C)c1cc(=O)cc(OC)o1	2356854150	RLXRXFFPUSMRGH-VXGBXAGGSA-N	264.365	4.124	0	1	CIAF	
COc1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1	7734	KPBZIPBVCXKOPG-UHFFFAOYSA-N	276.339	4.249	0	1	CIAF	
Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)CC2=O	15205996	YIOPHGZRHZZMIM-UHFFFAOYSA-N	279.339	4.373	0	1	CIAF	
CCSc1ccc(-c2ccccn2)c2c1C(=O)CCC2	26730971	GIWBACLLMIJHCB-UHFFFAOYSA-N	283.396	4.380	0	1	CIAF	
CN(C=O)c1ccc(Sc2ccc(Cl)cc2)cc1	27998970	KWZPGDZUCBAWPX-UHFFFAOYSA-N	277.776	4.084	0	1	CIAF	
CN(C)Cc1ccccc1Oc1ccc(Cl)cc1F	29129838	FCZCOULCVQEFCA-UHFFFAOYSA-N	279.742	4.333	0	1	CIAF	
C[C@]12CC[C@H](c3ccc(O)cc3Cl)C[C@@H]1CC[C@@H]2O	40864332	BWUYXABGCRKCJV-GREKMHCPSA-N	280.795	4.090	0	1	CIAF	
COCc1cncc(-c2ccc3cc(OC)ccc3c2)c1	40977089	CLPRJODTDDXWPI-UHFFFAOYSA-N	279.339	4.057	0	1	CIAF	
C[C@]1(c2ccccc2)CC(CCCc2ccc(O)cc2)=NO1	49112522	WZTXNIJHYIKIEF-LJQANCHMSA-N	295.382	4.407	0	1	CIAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc(C)cc3[nH]2)cc1	586888294	JPXWBJJBJUCZFN-SUMWQHHRSA-N	280.371	4.017	0	1	CIAF	
Clc1cnc(Cl)c2[nH]c(-c3ccoc3C3CC3)nc12	586902327	YCFUTDRSGQRUNX-UHFFFAOYSA-N	294.141	4.402	0	1	CIAF	
Cc1cc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c2cc1Cl	586902362	KQHVIUZDHCZWFE-WBMJQRKESA-N	298.773	4.094	0	1	CIAF	
CC[C@H]1OCCC[C@H]1c1nc2ccc(Cl)c(C)c2[nH]1	586909991	GQKZFURXONTBHW-ZWNOBZJWSA-N	278.783	4.197	0	1	CIAF	
Cc1cc(C)c2[nH]c([C@@H](N)Cc3ccccc3Cl)nc2c1	587058679	IAEZIPWBZLVZST-AWEZNQCLSA-N	299.805	4.076	0	1	CIAF	
Cc1nccc2[nH]c(-c3cc4ccccc4c(Cl)n3)nc12	587085935	PDCCOMVSUBWIAZ-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
CC(C)(C)c1ccc2nc(-c3cncc(F)c3)[nH]c2c1	587176778	FXQRIHPCTVJCBR-UHFFFAOYSA-N	269.323	4.062	0	1	CIAF	
CC(C)(C)C[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587527844	WWWIDIFYNOMEOZ-ZDUSSCGKSA-N	272.388	4.335	0	1	CIAF	
Cc1cc(C)c2[nH]c(COc3cccc(C)c3C)nc2c1	587564216	OUGHKDJZUXQQFL-UHFFFAOYSA-N	280.371	4.376	0	1	CIAF	
Nc1ccc(/C=C/c2ccc(O)c(-c3ccccn3)c2)cc1	1857580081	AMBKOZUCUQKTRV-SNAWJCMRSA-N	288.350	4.207	0	1	CIAF	
COc1cc2c(cc1C)C=C[C@H]1C(C)(C)[C@H](O)CC[C@@]21C	2356554685	VOAVINJXKSDKJS-SCTDSRPQSA-N	286.415	4.085	0	1	CIAF	
CC(=O)Oc1ccc(O)c2c1CC=C(C)CCC=C(C)C2	2356615017	ROPJODLDNMGCDQ-UHFFFAOYSA-N	286.371	4.089	0	1	CIAF	
CCCCc1cc(OC)c2c(C)cccc2c1OC(C)=O	5831939	UXLVLMCDWZQXFV-UHFFFAOYSA-N	286.371	4.425	0	1	CIAF	
C[C@H](CC(C)(C)C)Oc1cccc2ccc(N)nc12	28386198	ZDVPLVAZUCNXKZ-LLVKDONJSA-N	258.365	4.021	0	1	CIAF	in-vivo
CCN(CC)C[C@@H]1C[C@@H]1c1cccc2ccccc12	28960270	IEQWDRKPIYMURI-YJBOKZPZSA-N	253.389	4.285	0	1	CIAF	
Clc1cccc(-c2cncc([C@H]3C[C@H]4CC[C@@H]3N4)c2)c1	29123247	NQAZAJCJFXHLDK-ZACQAIPSSA-N	284.790	4.010	0	1	CIAF	
C[C@H]1CCc2ccccc2[C@H]1Nc1nc2ccccc2[nH]1	35905360	GHOVHQYWZYSKQQ-SJCJKPOMSA-N	277.371	4.298	0	1	CIAF	
CC[C@@H](C)CNc1nccc2[nH]c3ccccc3c12	40431028	YZWMTFORQSIEAP-LLVKDONJSA-N	253.349	4.174	0	1	CIAF	
Cc1cc(C)c2ccc(-c3ccc4c(c3)OCO4)nc2c1	40863416	LWHUYYQZMGLTQL-UHFFFAOYSA-N	277.323	4.247	0	1	CIAF	
c1ccc2nc(-c3ccc4c(c3)CCCC4)cnc2c1	45298574	OYBCAGPXCWENOF-UHFFFAOYSA-N	260.340	4.176	0	1	CIAF	
CC[C@@]12CCN(CC3CC3)[C@H](Cc3ccc(O)cc31)C2(C)C	100375102	AFZOCGNTFCGOEE-UYAOXDASSA-N	299.458	4.107	0	1	CIAF	in-man
CCCCCCN1C(=O)CSc2ccc(Cl)cc21	103174414	YIXNMNLLGLCYTG-UHFFFAOYSA-N	283.824	4.359	0	1	CIAF	
CN(C)CCC[C@H](c1ccccn1)c1ccccc1Cl	169349859	VHZCQDQABCMPTO-HNNXBMFYSA-N	288.822	4.209	0	1	CIAF	
Cc1ccc(CSCCc2nc3ccc(C)nc3[nH]2)cc1	586970137	AKDQRENKIOXSOT-UHFFFAOYSA-N	297.427	4.051	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3cccc(F)c3[nH]2)c1F	587151757	IKVWVLJNIGBSAF-NXEZZACHSA-N	288.272	4.251	0	1	CIAF	
COc1cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2cc1C	587161345	MXQNYHFTMQVSOF-ZIAGYGMSSA-N	296.345	4.290	0	1	CIAF	
Cc1csc(-c2cc3c4c(cccc4n2)CC3)c1	587360693	PCWLLJLWSXOMOM-UHFFFAOYSA-N	251.354	4.370	0	1	CIAF	
CC1CCC2(CC1)SC(N1CCCCC1)=NC2(C)C	1772580897	RHTUHCAOFINLFR-UHFFFAOYSA-N	280.481	4.303	0	1	CIAF	
C[C@H](CCO)CC[C@@]1(C)[C@@H]2CCC=C[C@]2(CO)CC[C@H]1C	2356477952	NRAGUAXKFOTXTI-ZWJWXYIHSA-N	294.479	4.166	0	1	CIAF	
O=C(Nc1ccccc1)Nc1ccc(O)c2ccccc12	15952476	XRFJYELKSPKALL-UHFFFAOYSA-N	278.311	4.189	0	3	CIAF	
CCCN1C(=O)c2ccccc2Sc2ccccc21	14024	ARJSKRFEYLKXQL-UHFFFAOYSA-N	269.369	4.208	0	1	CIAF	in-vivo
Cc1cccc(NC(=O)Nc2cc(C(C)(C)C)no2)c1C	3834013	RNZKTEQTVLKJJJ-UHFFFAOYSA-N	287.363	4.233	0	1	CIAF	
O=C(Cc1c[nH]c2ccccc12)Cc1c[nH]c2ccccc12	14585628	OULRFLUQRMGBEN-UHFFFAOYSA-N	288.350	4.004	0	1	CIAF	
CS[C@@H](Cn1ccnc1)c1ccc2ccccc2c1	27769877	CCWSLNGROKXMLL-INIZCTEOSA-N	268.385	4.141	0	1	CIAF	
COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCC1	28714350	ZKDZVMXERDGTGV-UHFFFAOYSA-N	271.143	4.104	0	1	CIAF	
CCc1ccc([C@H]2ON=C(c3ccccc3Cl)O2)cc1	40979753	IZQWYDOSQXEXIQ-MRXNPFEDSA-N	287.746	4.310	0	1	CIAF	
FC(F)(F)c1ccc(CNc2noc3ccccc23)cc1	45286281	SILJKGCTJSPORK-UHFFFAOYSA-N	292.260	4.459	0	1	CIAF	
COc1ccc2c(c1)OC(c1ccccc1)=C[C@H]2C	69482120	FCXIKGJQVIDAMS-GFCCVEGCSA-N	252.313	4.232	0	1	CIAF	biogenic,in-vitro
Cc1c(F)ccc2c1[C@@H](c1cccc(F)c1Cl)NCC2	96808550	ZCUBCKABVZOISJ-MRXNPFEDSA-N	293.744	4.162	0	1	CIAF	
Cc1ccc(/C=C\c2nc3ccc(Cl)nc3[nH]2)cc1F	587146154	BFZJFAWJCFJNAO-DAXSKMNVSA-N	287.725	4.229	0	1	CIAF	
Fc1cc(F)c2c(c1)-c1nc3cccc4c3c(c1C2)CC4	587212334	GJLKTWGVPNSCFG-UHFFFAOYSA-N	279.289	4.183	0	1	CIAF	
CSCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587533305	RYNOTONKZPAYMW-CYBMUJFWSA-N	290.428	4.042	0	1	CIAF	
c1ccc2c(c1)CCCC[C@H]2n1cc(-c2ccsc2)nn1	1857544952	MUNVSUGVRALNHZ-QGZVFWFLSA-N	295.411	4.322	0	1	CIAF	
CC(=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(CO)=CCC[C@H]12	1857596934	PXRMRTBZBVLHPQ-ZSGPHXLJSA-N	278.436	4.127	0	1	CIAF	
c1ccc2oc(-c3ccc(CN4CCCCC4)cc3)nc2c1	1857621415	OJTBYLFHRXSDGC-UHFFFAOYSA-N	292.382	4.481	0	1	CIAF	
CC1(C)C=Cc2cc(C=Cc3cc(O)cc(O)c3)ccc2O1	2356875028	ZYKSDGJFWKTRNV-UHFFFAOYSA-N	294.350	4.452	0	1	CIAF	
Oc1ccc2cc(-c3ccc(O)c(F)c3)cc(F)c2c1	13645089	TYSOZDHVMFAZKD-UHFFFAOYSA-N	272.250	4.196	0	1	CIAF	
N=C(N)c1ccc2cc([C@H]3C[C@H]3c3ccccc3)ccc2c1	31270978	NQRIWXVAIWPBEM-RBUKOAKNSA-N	286.378	4.395	0	1	CIAF	
Cc1c(-c2cc(N)n(-c3ccccc3)n2)oc2ccccc12	49051883	KSPDFYSZJBXTAN-UHFFFAOYSA-N	289.338	4.176	0	1	CIAF	
Cc1cc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c2cc1Cl	586902361	KQHVIUZDHCZWFE-MLGOLLRUSA-N	298.773	4.094	0	1	CIAF	
Cc1ccc(-c2ccc(-c3nc4ncccc4[nH]3)cc2)o1	586904783	BAZSFOUGFQWTAW-UHFFFAOYSA-N	275.311	4.193	0	1	CIAF	
Fc1cnc(-c2cc3c4c(cccc4n2)CC3)c(Cl)c1	587214149	WQYSNKUWPOWLBB-UHFFFAOYSA-N	284.721	4.188	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)([C@@H]1CC3CCC1CC3)O2	587406538	SJNBHCNHECKRQV-SELLTNEASA-N	299.414	4.127	0	1	CIAF	
Fc1ccc2nc(/C=C/C=C/c3ccccn3)oc2c1	1857590928	HKMZZNQDQDATBQ-OXAVVNGUSA-N	266.275	4.089	0	1	CIAF	
CCCC/C=C/c1c(C)cc(C)c2[n+]1C[C@H](C)C=C2	1911581664	SFWCJYABJOPDQM-MYSGNRETSA-N	256.413	4.457	0	1	CIAF	
COC(=O)[C@]1(C)CC[C@@H](C=Cc2ccccc2)C1(C)C	3846210	KIBWOROPKSAZGE-QAPCUYQASA-N	272.388	4.315	0	1	CIAF	biogenic
Cc1ccc(C)n2c(CSCc3ccccc3)cnc12	27558392	IAEKTUPWWDILME-UHFFFAOYSA-N	282.412	4.385	0	1	CIAF	
CCNC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC	29306863	UQMHUOLJCCHBEF-VQTLTRSMSA-N	295.467	4.247	0	1	CIAF	
C[C@]12CCC(c3ccc(O)cc3Cl)=C[C@H]1CC[C@@H]2O	66111808	KDFYYHXOQXZDTQ-RLCCDNCMSA-N	278.779	4.000	0	1	CIAF	
CCN(CC)C[C@@H](C(=O)c1ccc(F)cc1)c1ccccc1	95755567	MFDWJDXTGBHHCQ-GOSISDBHSA-N	299.389	4.134	0	1	CIAF	
O[C@@]1(C(F)(F)F)c2ccccc2-c2ccc(Cl)cc21	144680459	RHMIYXFVMBDJKT-ZDUSSCGKSA-N	284.664	4.119	0	1	CIAF	
Cc1cc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c2cc1Cl	586902360	KQHVIUZDHCZWFE-LRDDRELGSA-N	298.773	4.094	0	1	CIAF	
Fc1ccc([C@H]2Cc3nc4cccc5c4c(c32)CC5)cc1	587212093	BTPSMQDRLRHQDO-OAHLLOKOSA-N	275.326	4.161	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccc(C)cc1)CC2=O	587485542	VRQTZHYLNABWCG-GOSISDBHSA-N	296.366	4.360	0	1	CIAF	
O=C(c1c(C2CC2)[nH]c2ccc(F)c(Cl)c12)C(F)F	587629405	OIINIZGPUWKZDI-UHFFFAOYSA-N	287.668	4.286	0	1	CIAF	
CC(C)c1c(-c2ccccn2)[nH]c2c(C(=O)O)cccc12	587637818	ANNHDBXHMAURFJ-UHFFFAOYSA-N	280.327	4.052	0	1	CIAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc(Cl)cc(Cl)c2[nH]1	587964015	YBORZDSLVWLBFF-HTQZYQBOSA-N	297.185	4.027	0	1	CIAF	
Cc1cncc2nc([C@@H]3CC[C@@H](C(C)(C)C)C3)[nH]c12	587970126	ZHGVYQJVKXOKHY-VXGBXAGGSA-N	257.381	4.196	0	1	CIAF	
N=C1Cc2ccccc2N1Cc1ccc(C(F)(F)F)cc1	1857540672	MSPPLMCFXFQHHM-UHFFFAOYSA-N	290.288	4.245	0	1	CIAF	
c1ccc(Cn2cncc2-c2cc3ccccc3[nH]2)cc1	1857747668	GRKBVQRPRSFGPW-UHFFFAOYSA-N	273.339	4.080	0	1	CIAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)/C=C/c1ccccc1)C2	13124349	BKLKCCUOVOUKDJ-CYIVYTTFSA-N	283.415	4.031	0	1	CIAF	
NC(=O)c1ccc(-c2ccsc2-c2ccc(F)cc2)cc1	26259307	UMJBEGKQYIAPLP-UHFFFAOYSA-N	297.354	4.320	0	1	CIAF	
COc1cccc(Nc2nccc(-c3cc(C)oc3C)n2)c1	26655012	CDLXDYLIAUWEGY-UHFFFAOYSA-N	295.342	4.106	0	1	CIAF	
C/C(=C\c1ccccc1)c1cc(=O)c2ccccc2o1	49582934	YAPYGARUFVRIHX-ACCUITESSA-N	262.308	4.354	0	1	CIAF	
Cc1ccc(-c2ccc3c(n2)CC(C)(C)CC3=O)cc1	66066254	KLPDDEYLSGVAJD-UHFFFAOYSA-N	265.356	4.212	0	1	CIAF	
CCCOc1ccc(-c2nc(NC)c3ccccc3n2)cc1	66166833	ZCKSAPRSZNALFI-UHFFFAOYSA-N	293.370	4.127	0	1	CIAF	
O=C(Nc1cccc(-c2ccccc2)c1)OC1CCC1	73196408	INDCUJCNCZVEBC-UHFFFAOYSA-N	267.328	4.455	0	1	CIAF	
CCSC(=N)N(Cc1ccccc1)Cc1ccccc1	82052444	YWBIZCZZUZATKU-UHFFFAOYSA-N	284.428	4.377	0	1	CIAF	
C[C@H](c1cccc2ccccc12)N(C)Cc1ccncc1	96930056	IHMPPUAXKUJJPX-OAHLLOKOSA-N	276.383	4.428	0	1	CIAF	
C1=C(c2cccnc2)C[C@H]2CC[C@H]1CN2Cc1ccccc1	101376206	CRKOAXCURNCJRQ-YLJYHZDGSA-N	290.410	4.150	0	1	CIAF	
CS[C@@H](C(=O)N[C@H](C)c1ccc(Cl)cc1)C(C)(C)C	103178052	XWZFTKBVWKCIMC-MFKMUULPSA-N	299.867	4.295	0	1	CIAF	
CCCCOc1ccc2c(c1)OC[C@@H](c1ccc(O)cc1)C2	103240669	VUPHOTVGPFKKPT-INIZCTEOSA-N	298.382	4.290	0	1	CIAF	
CCN(CC)C(=O)c1oc2cc3occ(C)c3cc2c1C	103248336	LDSCAVHSMFXEQC-UHFFFAOYSA-N	285.343	4.278	0	1	CIAF	
C/C=C/c1ccc2oc(-c3c(O)cc(O)cc3O)cc2c1	238783576	SXPAJVVJLHSKEO-NSCUHMNNSA-N	282.295	4.250	0	1	CIAF	
COc1ccc2nc(-c3nc4c(C)cccc4[nH]3)sc2c1	587035094	LCOGFBLBDQBBTN-UHFFFAOYSA-N	295.367	4.157	0	1	CIAF	
Cc1c(-c2ccc(O)cc2)nc2cccc3c2c1CC3	587216260	XVJXOHOWOVAOAM-UHFFFAOYSA-N	261.324	4.014	0	1	CIAF	
Sc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587217379	VOPBTFSGXFXBEO-UHFFFAOYSA-N	263.365	4.289	0	1	CIAF	
CCC[C@@H]1CCCC[C@]12CC(=O)c1cc(C)cc(N)c1O2	587406860	WKQZXJBQQACXTQ-ACJLOTCBSA-N	287.403	4.272	0	1	CIAF	
CC1=CC[C@]2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3	587523441	IVADNRCTDLDKHO-IBGZPJMESA-N	282.383	4.400	0	1	CIAF	
Cc1ncsc1[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587536311	UGZPFFRZAMIGSD-HNNXBMFYSA-N	299.395	4.037	0	1	CIAF	
CCC(C(=O)Nc1ccccc1)(C(F)(F)F)C(F)(F)F	3124613	AZXSHRRWQDDRPE-UHFFFAOYSA-N	299.214	4.146	0	1	CIAF	biogenic
Cc1c(O)ccc2cc(-c3ccc(O)cc3)ccc12	13645024	FGIUXCLAHODWKV-UHFFFAOYSA-N	250.297	4.226	0	1	CIAF	in-vivo
CC1=C2CC[C@@H]3C(=C2CCC1=O)C=C[C@@]1(C)[C@H]3CC[C@]1(C)O	27657538	XIBUJWJQASDJRQ-UMGGQSCQSA-N	298.426	4.110	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2cc3ccccc3s2)C1	35786297	OADBNBUTUOPDJD-MRXNPFEDSA-N	279.408	4.479	0	1	CIAF	
CC1(C)C[C@H]2CC[C@]3(C)[C@H]2[C@@H](C[C@@]32C=Nc3ccccc32)N1	238753447	FIDGCGMQVINZFW-NESDPSEASA-N	294.442	4.217	0	1	CIAF	
COc1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586885934	XSXPJVUEJUNRPP-XBPIAWKYSA-N	282.387	4.039	0	1	CIAF	
Cc1oc2c(c1-c1nc3ccc(F)c(C)c3[nH]1)C(=O)CCC2	586904768	ZMGGVYXDDPZVOI-UHFFFAOYSA-N	298.317	4.098	0	1	CIAF	
Cc1ccc2c3c(c4c(nc13)C[C@H](C)C4)-c1ccccc1C2=O	587100904	PWFZTOMACIWSEB-LLVKDONJSA-N	299.373	4.489	0	1	CIAF	
CCc1c(-c2cn(CC)nc2C)nc2cccc3c2c1CC3	587211369	QDEOCFIGSLMQPP-UHFFFAOYSA-N	291.398	4.088	0	1	CIAF	
Cc1cccc2nc3c(c(C)c12)Cc1cccc(N)c1-3	587211799	WSTIHAOGHQJQMG-UHFFFAOYSA-N	260.340	4.005	0	1	CIAF	
CCCc1c(O)ccc2c1OC1(CC2=O)CC(C(C)C)C1	587485266	UGTMPBLMRARTLF-UHFFFAOYSA-N	288.387	4.115	0	1	CIAF	
CC[C@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587525422	PPHRZAHLOSNBAV-IFXJQAMLSA-N	284.399	4.480	0	1	CIAF	
O=C(CCCCCCc1ccccc1Cl)N1CCCC1	1857534722	GRVRCVHXSJWDKP-UHFFFAOYSA-N	293.838	4.455	0	1	CIAF	
Cc1ccnc2nc(-c3ccc(-c4nccs4)cc3)[nH]c12	587023559	MBINCVROUPZYJR-UHFFFAOYSA-N	292.367	4.057	0	1	CIAF	
Cc1c(F)ccc2nc(/C=C/c3ccc(F)cc3F)[nH]c12	587151241	XRAPYBLGYHGOED-XVNBXDOJSA-N	288.272	4.459	0	1	CIAF	
CC(=O)c1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c2c1	587161826	RFGVQIXRFQABSD-GJZGRUSLSA-N	294.329	4.176	0	1	CIAF	
c1cc2c3c(c(C[C@@H]4C[C@H]5CC[C@H]4C5)cnc3c1)CC2	587213184	GXVGFWWJQPCQQS-QEJZJMRPSA-N	263.384	4.312	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(-c3ccnn3C)c(OC)c2c1	587640566	BAARCLPLPCQFMN-NSHDSACASA-N	283.375	4.091	0	1	CIAF	
CC(=O)CCC=C(C)C[C@H]1C=C(CCC=C(C)C)C(=O)O1	2356575296	HPYAKDUQYJHSJJ-KRWDZBQOSA-N	290.403	4.290	0	1	CIAF	
CC1CCN(CC[C@H](C)Oc2ccc(Cl)cc2)CC1	13519885	MAWYSOMSMVYISQ-AWEZNQCLSA-N	281.827	4.229	0	1	CIAF	
Clc1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1	40866076	CIMCVZMGHZXFIF-UHFFFAOYSA-N	283.714	4.284	0	1	CIAF	
Cc1ccc(-n2c3ccccc3c3ccccc32)nc1	96937724	KCAAAXDNLCNIBO-UHFFFAOYSA-N	258.324	4.487	0	1	CIAF	
CCC[C@H]1[C@H](c2ccc(F)cc2)C[C@@H]2C[C@H](F)[C@@H]1N2C	100784600	IADBQJBYXQKMJN-JSRQGNBESA-N	279.374	4.140	0	1	CIAF	
CC(C)n1c(-c2ccco2)cs/c1=N/c1cccnc1	102971666	AYBQXRYOEQODMM-BMRADRMJSA-N	285.372	4.018	0	1	CIAF	
Oc1cccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)c1	261070881	AAKCQDAIMDGQCH-UHFFFAOYSA-N	279.126	4.242	0	1	CIAF	
COc1cccc2nc(-c3coc4cc(F)ccc34)[nH]c12	587173850	BKSGPVPSIAGPGQ-UHFFFAOYSA-N	282.274	4.124	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(C)cccc1C)O2	587404362	FLXBZIFKLPEQTQ-LJQANCHMSA-N	295.382	4.075	0	1	CIAF	
CC/C(=C/c1nc2c(Cl)ncnc2[nH]1)c1ccc(C)cc1	587968642	VXWZPVFTEZSUKJ-FLIBITNWSA-N	298.777	4.265	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]12CCCC=C2OC	963244983	ZDARWCNXHWFDEW-KXBFYZLASA-N	285.431	4.253	0	1	CIAF	
CC(=O)NC(C)(C)[C@H]1CCC(C)=C(c2ccccc2)C1	5757441	PWOMHBOFMXNNQO-INIZCTEOSA-N	271.404	4.175	0	1	CIAF	
Cc1ccc2c(N)nc(-c3c(C)cccc3C)cc2c1	64560649	WHBBLEWZBTYLIP-UHFFFAOYSA-N	262.356	4.409	0	1	CIAF	
Fc1ccc(-n2c(Cn3ccnc3)cc3ccccc32)cc1	95587906	WSSLWHMGJGKKSA-UHFFFAOYSA-N	291.329	4.014	0	1	CIAF	
Cc1ccc(NC(=O)c2ccc3cc(O)ccc3c2)cc1	299867232	PZHBJTMDVKGQNZ-UHFFFAOYSA-N	277.323	4.106	0	1	CIAF	
C[C@H](c1nc2cccnc2[nH]1)c1ccccc1C(F)(F)F	587096960	FNSGCXFNIHLLLQ-VIFPVBQESA-N	291.276	4.129	0	1	CIAF	
Cc1ccc(-c2nc3ccc(OC(C)C)cc3[nH]2)c(F)c1	587146579	RHUXTWJHYRAFQS-UHFFFAOYSA-N	284.334	4.465	0	1	CIAF	
CC(C)[C@]1(C)Cc2nc3cccc4c3c(c2C1)CC4	587215539	QBSQXOOHWOTESE-SFHVURJKSA-N	251.373	4.094	0	1	CIAF	
CC(C)c1c(-c2ccccn2)[nH]c2cccc(F)c12	587637187	XRNLGMFGLVEUGY-UHFFFAOYSA-N	254.308	4.492	0	1	CIAF	
COc1ccc(Cn2c(=S)oc3ccc(C)cc32)cc1	1772656482	CSTIIOQUIHBEGW-UHFFFAOYSA-N	285.368	4.329	0	1	CIAF	
CC1(C)O[C@@]2([C@@H]3CCCC4(CCCC4)C3)CC[C@H]1[C@@H](N)C2	2356537620	ZDWHBHMQGDULJZ-DRMAHVMPSA-N	291.479	4.412	0	1	CIAF	
CCN(CC)c1cc2c(c3c1ccn3C)[C@H]1CC[C@H]2C1	103116539	JHWMVCQBAQCMOA-STQMWFEESA-N	268.404	4.389	0	3	CIAF	
CN1CC=C(c2ccccc2)N(c2ccc(Cl)cc2)C1=O	203463453	LQSJKPDSMRIMHD-UHFFFAOYSA-N	298.773	4.253	0	3	CIAF	
CCCN(CCC)[C@H]1CCc2ccc3occc3c2C1	26664525	NBMBMTFMWYKPHV-HNNXBMFYSA-N	271.404	4.412	0	1	CIAF	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C	27318244	SQWBBFUHZKCYCT-YSTOQKLRSA-N	298.426	4.398	0	1	CIAF	
N=C(Cc1ccc2ccccc2c1)N1CCCCCC1	29417124	RSUOKHLMJMPPJS-UHFFFAOYSA-N	266.388	4.236	0	1	CIAF	
c1ccc([C@@H]2c3ccccc3N[C@H]3c4cccn4C[C@H]32)cc1	40899649	UTNUWOHMKDKADH-PWIZWCRZSA-N	286.378	4.417	0	1	CIAF	
Oc1ccc(CCCC2=NO[C@H](Cc3ccccc3)C2)cc1	49088065	AEBHOABQJIMQRB-LJQANCHMSA-N	295.382	4.103	0	1	CIAF	
C[C@@H]1c2c([nH]c3ccc(Cl)cc23)C[C@@H]2CCN(C)C[C@@H]21	73158141	HSELXWOXZVCNKH-COPLHBTASA-N	288.822	4.049	0	1	CIAF	
Cc1ccc(C(C)C)c(C(=O)NCCc2ccccc2)c1	84688983	DWLZUEABXCINMW-UHFFFAOYSA-N	281.399	4.091	0	1	CIAF	
C[C@@H](O)c1ccc(-c2ccc3cc(O)ccc3c2)cc1	299829313	ZZWJTQYGEHAKTR-GFCCVEGCSA-N	264.324	4.266	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1	586886540	CLRNDJUHPWAIDG-TVQRCGJNSA-N	284.281	4.365	0	1	CIAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(C)c(F)cc3[nH]2)cc1	586894007	XIQKRWHICLICTH-SJKOYZFVSA-N	298.361	4.156	0	1	CIAF	
COc1ccc2nc(-c3nc4cc(C)ccc4[nH]3)ccc2c1	1772615767	XBWXHQMQSGFCCK-UHFFFAOYSA-N	289.338	4.095	0	1	CIAF	
N=C(N)c1ccc(-c2ccc(-c3ccc(Cl)cc3)o2)o1	1857616397	MAQVMKFPSDUDPK-UHFFFAOYSA-N	286.718	4.144	0	1	CIAF	
CC(=O)CCC=C(C)CC[C@@H]1[C@@H]2C[C@@H]2C[C@@H](O)C1(C)C	2356550167	LTKPTPJAITTZMS-QBPKDAKJSA-N	278.436	4.125	0	1	CIAF	
Cn1c(C=O)c(-c2ccc3cc[nH]c3c2)c2ccccc21	36388880	AAOUXFGDVFOFTO-UHFFFAOYSA-N	274.323	4.139	0	3	CIAF	
CCCCCCc1cn(Cc2cc(C)cc(C)c2)nn1	84597117	OHYBBXWCJGYHBQ-UHFFFAOYSA-N	271.408	4.066	0	1	CIAF	
Cc1c(-c2ccccc2)c2ccc3c(c2oc1=O)C=CCO3	474609801	VLTRARVGWBVWFI-UHFFFAOYSA-N	290.318	4.174	0	1	CIAF	
O=C1CCC[C@H](c2nc3cccc(C(F)(F)F)c3[nH]2)CC1	586884665	RQYJPWBBSFBCGX-VIFPVBQESA-N	296.292	4.199	0	1	CIAF	
COc1ccc2nc(-c3nc4cc(C)ccc4[nH]3)sc2c1	587034039	BUYDJKYHKGMVBV-UHFFFAOYSA-N	295.367	4.157	0	1	CIAF	
Cc1ccc2nc(/C=C/c3ccc(C)c(F)c3)[nH]c2c1	587146335	IRKCMZWDMPKUMZ-SOFGYWHQSA-N	266.319	4.489	0	1	CIAF	
Cc1ccc2nc(-c3ccc4ccccc4c3N)[nH]c2c1	587254232	XGCDBHMSDJCDEO-UHFFFAOYSA-N	273.339	4.274	0	1	CIAF	
CCCC[C@@]1(C(C)C)CC(=O)c2cc(C)cc(N)c2O1	587402440	CSFDRAPUNRKNTB-KRWDZBQOSA-N	275.392	4.127	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc3occc3c1)O2	587410916	HHPVWULNEFTYCR-KRWDZBQOSA-N	293.322	4.030	0	1	CIAF	
CCC[C@@H](C)[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587440577	BVFQTZHEDCNDBF-YRILPIOLSA-N	288.387	4.028	0	1	CIAF	
CC[C@H](C)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587522614	JGZVXWKVAJHAEB-SGTLLEGYSA-N	272.388	4.335	0	1	CIAF	
CCCC[C@@H](CC)COc1cccc(-c2cnnn2C)c1	1857640022	BATBIKNKNFARFN-CQSZACIVSA-N	287.407	4.077	0	1	CIAF	
CC[C@@H](c1ccc(O)cc1)[C@H](C)c1ccc(O)cc1	5923220	PYYFTORPKDTZJF-SJKOYZFVSA-N	256.345	4.395	0	1	CIAF	
CN(C)CCCN1c2ccccc2Sc2sccc21	26962022	SIZAJCAHFLFYRZ-UHFFFAOYSA-N	290.457	4.303	0	1	CIAF	
CCCCN(CCCC)[C@H]1CCc2cccc(O)c2C1	27557732	SYSODJPJTHIXAV-INIZCTEOSA-N	275.436	4.152	0	1	CIAF	
c1ccc([C@H]2CN3CCC[C@H]3c3[nH]c4ccccc4c32)cc1	29234031	WACQXZIAOVCBLH-AEFFLSMTSA-N	288.394	4.450	0	1	CIAF	
CNCCC[C@H](c1cccs1)c1cccc2[nH]ccc12	40402918	TYMPWFMJMZBIIE-HNNXBMFYSA-N	284.428	4.361	0	1	CIAF	in-vitro
COc1cc(OC)cc([C@H]2CCCc3cc(OC)ccc32)c1	84633440	SDTDMUYOUWAXJA-GOSISDBHSA-N	298.382	4.181	0	1	CIAF	
Fc1ccc(-c2ccccc2[C@H]2CCc3cncn32)cc1	103231330	MJYUFUVTQSRGKQ-GOSISDBHSA-N	278.330	4.225	0	1	CIAF	
Fc1ccccc1CCc1nc2cc(Cl)cc(F)c2[nH]1	587150416	PHXSHLAUUBWBAK-UHFFFAOYSA-N	292.716	4.280	0	1	CIAF	
Fc1ccc2c(-c3nc4cc(Cl)ncc4[nH]3)coc2c1	587174925	OARRDVKZROOGQZ-UHFFFAOYSA-N	287.681	4.164	0	1	CIAF	
CCCCCC[C@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587403488	NLNBNKDWYLSSMQ-QGZVFWFLSA-N	275.392	4.272	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1-c1ccn(C(C)C)n1	587635518	JDTAQYQXIZVEQZ-UHFFFAOYSA-N	257.312	4.060	0	1	CIAF	
C/C(=C\Cc1c(C)c(C)c(C)c(Cl)c1O)CCC(=O)O	13759750	PNRIFCXDNGKXPV-WEVVVXLNSA-N	296.794	4.324	0	1	CIAF	
Cc1cccc(Nc2ncccc2-c2ccccc2)n1	28528022	MOARFFMTLUGLCF-UHFFFAOYSA-N	261.328	4.196	0	1	CIAF	
CCCC[C@@H]1Oc2c(C)c(C)c(O)c(C)c2S1	29317434	AJBBDPNSSAHUAC-LLVKDONJSA-N	252.379	4.318	0	1	CIAF	
c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)cc1	34063927	LRVWWERANFVJRY-UHFFFAOYSA-N	293.410	4.432	0	1	CIAF	
Cc1[nH]c2c(Cl)cccc2c(=O)c1-c1ccccc1	64541071	VVEMPUXXMDYITM-UHFFFAOYSA-N	269.731	4.157	0	1	CIAF	
CC(C)Cc1cc(CCC(=O)O)cc(C(C)(C)C)c1	84845390	RJVMRXKAODWTQG-UHFFFAOYSA-N	262.393	4.200	0	1	CIAF	
CC(C)(C)c1cccc2[nH]c(-c3ccc(CO)cc3)nc12	586895683	SYKLKTRXKQNQDS-UHFFFAOYSA-N	280.371	4.020	0	1	CIAF	
CSc1cccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587410125	LIMHGDRGBUSFAR-MRXNPFEDSA-N	299.395	4.006	0	1	CIAF	
CCC[C@@H](c1nc2ccnc(Cl)c2[nH]1)C(C)C	587954649	DFJBUCKTCQKVEN-SECBINFHSA-N	251.761	4.151	0	1	CIAF	
Nc1oc2cnccc2c1Nc1cccc(C(F)F)c1	1857656771	KSDLTACJVNWYER-UHFFFAOYSA-N	275.258	4.091	0	1	CIAF	
CC[C@@H](C)C=C(C)C=C[C@H]1Cc2cccc(O)c2C(=O)O1	2356324293	IMZOZXSIXWLYOO-DOMZBBRYSA-N	286.371	4.022	0	1	CIAF	
CCc1cccc(N(C)C(=N)Nc2cccc(Cl)c2)c1	13776035	MPWVEWPIVBPQLJ-UHFFFAOYSA-N	287.794	4.385	0	1	CIAF	
Fc1ccccc1[C@@H]1c2ccccc2[C@H]2NCCC[C@H]21	27436877	KKPWMPXJALUDFK-RYQLBKOJSA-N	267.347	4.012	0	1	CIAF	
Cc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2n1	28710079	FXMURPZYYFYKLX-UHFFFAOYSA-N	299.377	4.455	0	1	CIAF	
Fc1cccc(F)c1-c1nc(-c2ccccc2)co1	71780904	UVYCUNXPZGCVQM-UHFFFAOYSA-N	257.239	4.287	0	1	CIAF	
Cc1cc2nc(C3(c4ccccc4O)CC3)[nH]c2cc1Cl	586896884	LHYOUTDGCUAFFV-UHFFFAOYSA-N	298.773	4.310	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCC1CCCC1)O2	587402552	FHVNTAXTJOIOOC-GOSISDBHSA-N	287.403	4.272	0	1	CIAF	
c1ccc(-c2nnc(-c3ccco3)n2-c2ccccc2)cc1	411332	YYGYJXQVLZFYKG-UHFFFAOYSA-N	287.322	4.194	0	3	CIAF	
C1=C(c2cc(-c3ccccc3)co2)C2CCN1CC2	13766627	VICTYDRNEFPKTN-UHFFFAOYSA-N	251.329	4.013	0	1	CIAF	
O[C@](c1ccccc1)(c1ccc(Cl)cc1)c1cccnc1	27435440	GMUXFNGMJVMSHJ-GOSISDBHSA-N	295.769	4.019	0	1	CIAF	
CC(C)=CCC/C(C)=C/CNCCOC(C)(C)C	169347387	XXEBBQISRIDXFH-XNTDXEJSSA-N	253.430	4.084	0	1	CIAF	
Fc1ccc2c(c1)[C@H]1c3cc(F)ccc3[C@H](C2)N2CCC[C@@H]12	169476789	QTGJXJFNGAQXST-FHWLQOOXSA-N	297.348	4.172	0	1	CIAF	
Oc1ccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2c1	587087131	HYTWYAIDGOGGHQ-UHFFFAOYSA-N	283.718	4.070	0	1	CIAF	
COc1ccc(-c2cc3c4c(cccc4n2)CC3)c(F)c1	587210332	OWBAIMMBTMNPAQ-UHFFFAOYSA-N	279.314	4.148	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C1CCCCCCC1)O2	587406173	QLXDTPKFOZPPRP-KRWDZBQOSA-N	287.403	4.272	0	1	CIAF	
Cc1cc(C)cc(OCc2nc3cc(C)c(F)cc3[nH]2)c1	587564596	MDXOZJLEDNYRPC-UHFFFAOYSA-N	284.334	4.206	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-n3cc(C)cn3)c2c1	587640504	ATZNNVYJRUPTDU-GFCCVEGCSA-N	267.376	4.484	0	1	CIAF	
CCOC(OCC)c1nc(-c2ccc(F)c(F)c2)cs1	587922154	JTKSVLDOOKIARI-UHFFFAOYSA-N	299.342	4.160	0	1	CIAF	
C/C(=C/c1nc2c(C)nccc2[nH]1)C1CCCCC1	587968062	OHONCTUXNTUJBD-KHPPLWFESA-N	255.365	4.250	0	1	CIAF	
CC[C@@H]1CCC[C@](C)(COC(C)=O)[C@@H]2C=C[C@@H](C)[C@@H]21	2356339463	NCEKMDWUHDFBPC-LMHBHQSJSA-N	264.409	4.204	0	1	CIAF	
CC(=O)O[C@@H]1C(C(C)C)=C2CC[C@H](C)[C@H]2CC1(C)C	2356499413	CUSVAEBRYUBFQZ-SGIREYDYSA-N	264.409	4.347	0	1	CIAF	
CC1=CN(CCc2ccc(O)cc2)C=C2[C]1CC[C@@H]2C	2356807254	SUIHIQZKYSFTGJ-ZDUSSCGKSA-N	268.380	4.042	0	1	CIAF	
Cc1nc2ccccc2c2oc(C(=O)NCCC(C)C)cc12	6738165	WRNCJYYVGLCOBB-UHFFFAOYSA-N	296.370	4.065	0	1	CIAF	
Cn1nc(-c2ccc(Cl)cc2)cc1-c1ccccc1	29063823	HTILNTWMSHACRI-UHFFFAOYSA-N	268.747	4.408	0	1	CIAF	
CC(C)(C)COc1nccc2c1[nH]c1ccccc12	40861381	HMEMPQPEXRMUPH-UHFFFAOYSA-N	254.333	4.141	0	1	CIAF	
OC1=C2C(=Nc3ccccc3N[C@@H]2c2cccnc2)CCC1	100640473	FAMAPPFSDVRTCW-GOSISDBHSA-N	291.354	4.317	0	1	CIAF	
CC1(C)Cc2ccccc2C(/C=C(\O)c2ccccc2)=N1	102604721	IAUAGXIEGVFZRM-PDGQHHTCSA-N	277.367	4.410	0	1	CIAF	
CC(=O)CC[C@H]1C(C)=CC[C@H]2C(C)(C)C[C@H](O)C[C@@]21C	238756935	MWINCPOPMHABNZ-NBOOPKSLSA-N	278.436	4.125	0	1	CIAF	
Cc1ccccc1OCCOc1ccc(-n2cccc2)cc1	473136231	OEWNPXGHDCSYSL-UHFFFAOYSA-N	293.366	4.244	0	1	CIAF	
CCc1oc2ccccc2c1-c1nc2cccc(O)c2[nH]1	586903709	NMRUIBTURQZNMI-UHFFFAOYSA-N	278.311	4.244	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c([C@H](F)C(=O)OC)c(C)c2c1	587643079	REPAISFWUGBNLB-OTYXRUKQSA-N	277.339	4.173	0	1	CIAF	
O=C(CCCCCc1ccccc1)c1nc2cnccc2o1	653773264	TTZSFRQMCLSOMH-UHFFFAOYSA-N	294.354	4.209	0	1	CIAF	
CC(C)[C@H](C(=O)Nc1cccnc1)c1ccc(Cl)cc1	15096843	ILCJEENXGVKZEJ-HNNXBMFYSA-N	288.778	4.113	0	1	CIAF	
Cc1ccc2c(c1)[C@@H](SCCCN)c1ccccc1O2	25966773	XUAABQZDMWDXRE-KRWDZBQOSA-N	285.412	4.272	0	1	CIAF	
CN(C)c1cccc(Nc2nccc(-c3cccs3)n2)c1	26657602	UYMTYQTXJBOSPL-UHFFFAOYSA-N	296.399	4.015	0	1	CIAF	
CCC1=N[C@@H](c2ccccc2)Cc2ccccc2N1	27083297	SYKICRHYNSNRCF-MRXNPFEDSA-N	250.345	4.204	0	1	CIAF	
CCC1=Nc2ccccc2C[C@H](c2ccccc2)N1C	100883699	SSLWMUNNWHADKU-QGZVFWFLSA-N	264.372	4.356	0	1	CIAF	
O[C@]1(C(F)(F)F)c2ccccc2-c2ccc(C3CC3)cc21	144768794	MBWPWPAYNLPYPU-MRXNPFEDSA-N	290.284	4.343	0	1	CIAF	
C[C@H]1Nc2cc(-c3cc(F)cc(C#N)c3)ccc2S1	207689532	DUFLWBPOXGXKEK-VIFPVBQESA-N	270.332	4.228	0	1	CIAF	in-vitro
C[C@@]12c3ccccc3[C@@H]([C@@H]3CCC[C@H]31)N1CCCC[C@@H]12	253853753	PYEGEVOUDUTFPP-RXABAKJHSA-N	267.416	4.283	0	1	CIAF	
Fc1cccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586882773	BLBAVWYBGVGCBF-UWCDFFNFSA-N	270.351	4.170	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@@H]3C[C@@]34CCc3ccccc34)nc2c1	586884010	GBESEGSMGVUADJ-IFXJQAMLSA-N	292.357	4.382	0	1	CIAF	
Cc1cc2nc(C3(c4ccc(O)cc4)CC3)[nH]c2cc1Cl	586896550	TVVLXRPOSBPCDL-UHFFFAOYSA-N	298.773	4.310	0	1	CIAF	
CC(=O)O[C@]1(C)CC[C@@H]2[C@H]([C@@H]3[C@@H](C)CC[C@H]31)C2(C)C	2356471194	RBKZSYFCQJXCHB-IVWVKOLVSA-N	264.409	4.037	0	1	CIAF	
CC[C@@H](c1ccccc1)c1c(OC)c2ccccc2oc1=O	13809282	KPEHKYBVRDXSBF-AWEZNQCLSA-N	294.350	4.344	0	1	CIAF	
Cc1ccc(C(=O)N[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1	49088029	IJASTHUWZRMNOD-HYVNUMGLSA-N	273.420	4.186	0	1	CIAF	
CC(C)[C@@H](c1ccc(-c2ccccc2)nc1)n1ccnc1	96282894	OHJKAZOYLPCFSM-SFHVURJKSA-N	277.371	4.191	0	1	CIAF	
Cc1ccc(Cn2ccc3nc(-c4ccccc4)nc-3c2)cc1	100065580	OYVADOCHXUAHME-UHFFFAOYSA-N	299.377	4.407	0	1	CIAF	
CCCCN1[C@H]2CCC[C@@](c3cccc(O)c3)(C2)[C@@H]1C	299847199	XTJBASPHKOZGIB-QILLFSRXSA-N	273.420	4.077	0	1	CIAF	
c1cc2c3c(cc(-c4ccc5[nH]ccc5c4)nc3c1)CC2	587211978	NPTRSTBEOGNEGN-UHFFFAOYSA-N	270.335	4.482	0	1	CIAF	
O=C1C[C@]2(CCC[C@@H]3C[C@H]32)Oc2c1ccc1c2CCCC1	587528594	CJCULAQPIJRNIH-NRXGSXMXSA-N	282.383	4.089	0	1	CIAF	
CO[C@@H]1CCCc2nc(Nc3ccc(C)cc3)sc21	1857765103	UQEFSPIEAZUJQJ-CYBMUJFWSA-N	274.389	4.219	0	1	CIAF	
CCC[C@H](c1ccncc1)n1ccc2ccccc21	15679	QHMFRKMGCLKZRZ-MRXNPFEDSA-N	250.345	4.426	0	1	CIAF	
CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2Cl)C1	13557317	JPDOYLRZYOLBPB-PBHICJAKSA-N	285.818	4.348	0	1	CIAF	
Cc1cc2ncnc(NCc3c(C)cccc3C)c2s1	49033480	FCBZENDYGRMHJZ-UHFFFAOYSA-N	283.400	4.229	0	1	CIAF	
O=c1[nH]c2ccccc2n2cc(-c3ccc(Cl)cc3)cc12	63540330	AARQVWKBXLBXFB-UHFFFAOYSA-N	294.741	4.101	0	1	CIAF	
COc1ccc(-c2ccccc2)c2c1C(C)=N[C@H](C)C2	64447658	OEWUWHGAYOMXDQ-GFCCVEGCSA-N	265.356	4.116	0	1	CIAF	
Oc1ccc(-c2ccc(-c3ccc(O)cc3)o2)cc1	95588388	RCFFEJVLKMIHIK-UHFFFAOYSA-N	252.269	4.025	0	1	CIAF	
Fc1ccc(C2=NOCc3c(Cl)cccc32)cc1Cl	103188559	BOSAAJKDENTPLL-UHFFFAOYSA-N	296.128	4.415	0	1	CIAF	
CCC[C@@H](c1nc2ccnc(Br)c2[nH]1)C(C)C	587955562	PZESFDOSACAPPC-SECBINFHSA-N	296.212	4.260	0	1	CIAF	
COc1cc2c(cc1O)[C@@H](c1ccc(O)cc1)[C@H](C)C(C)=C2	2356666357	LEXYVOQPVWJBKE-CWTRNNRKSA-N	296.366	4.291	0	1	CIAF	
CC(=O)OC[C@]1(C)[C@@H]2C=C(C)CCC=C(C)CC[C@@H]21	2356784479	OSXSEGWPFKBNJD-BBWFWOEESA-N	262.393	4.268	0	1	CIAF	
Cc1c([C@H]2Cc3ccccc3N2)c2ccccc2n1C	3593935	GIRLLJGVHXSAJO-MRXNPFEDSA-N	262.356	4.196	0	1	CIAF	
CC(C)C1=N[C@@](C)(c2ccccc2)c2ccccc2CN1C	13600354	JQIPQDPOCSWTDD-FQEVSTJZSA-N	292.426	4.450	0	1	CIAF	
Cc1cccc(Nc2ncc(-c3ccccc3)o2)c1	13611268	XLGKHWGSIZWZNN-UHFFFAOYSA-N	250.301	4.394	0	1	CIAF	in-vivo
CC(C)=CCc1c(O)c(C=O)cc2c1[nH]c1cc(O)ccc12	15272363	NRWURNOYKGONNZ-UHFFFAOYSA-N	295.338	4.054	0	1	CIAF	endogenous,in-man
CCCCc1ccc(Nc2nc(C)nc3[nH]ccc23)cc1	27987647	VIVPPLHSJCFLQP-UHFFFAOYSA-N	280.375	4.353	0	1	CIAF	
CCCCCCOc1ccc(C(=O)CCN(C)C)cc1C	42921134	RUFSECUHDDYXQH-UHFFFAOYSA-N	291.435	4.089	0	1	CIAF	
C[C@@H]1c2c(nc3ccccc3c2N)[C@H]2C[C@@H]1C2(C)C	45253292	KZKATSIFLDWESA-ZMLRMANQSA-N	252.361	4.064	0	1	CIAF	
CC(/C=C/C(=O)O)=C\[C@H](C)Oc1ccc(C(C)C)cc1	66100284	PTNGODXOBZIUBY-IVFHNJPFSA-N	274.360	4.164	0	1	CIAF	
CCS[C@@H](CC(=O)c1ccccc1)c1ccc(O)cc1	72116335	WAAIQBUTTNMGFD-KRWDZBQOSA-N	286.396	4.459	0	1	CIAF	
CCc1ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2c1	586889328	MLPPTSIMJCGCQH-OXQOHEQNSA-N	288.394	4.497	0	1	CIAF	
CC(C)(C)c1[nH]c2cc(F)ccc2c1C(=O)C(F)(F)F	587634208	UOZHQYSGOYMSLA-UHFFFAOYSA-N	287.256	4.350	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(-c3cnccn3)c2c1	587643719	IVOZYVJBXCPOLY-NSHDSACASA-N	265.360	4.447	0	1	CIAF	
C/C(=C\c1nc2ccc(CO)cc2[nH]1)C1CCCCC1	587968163	PMQJANQXQAFZJP-FMIVXFBMSA-N	270.376	4.039	0	1	CIAF	
Fc1cc(F)cc(-c2cncnc2-c2cccs2)c1	653885994	RNCYLJPSQPFDQR-UHFFFAOYSA-N	274.295	4.150	0	1	CIAF	
Oc1ccc2cc(-c3cc(F)c(O)c(F)c3)ccc2c1	13645080	DZGRIHNLLUZLTL-UHFFFAOYSA-N	272.250	4.196	0	1	CIAF	in-vivo
CCCCc1nc2c(N)nc3ccccc3c2n1CC(C)C	28477608	VXQCHYKNUUPNIX-UHFFFAOYSA-N	296.418	4.165	0	1	CIAF	
CCCN1Cc2ccccc2-c2c([nH]c3ccccc23)C1=O	43067456	HLOSPLNZOSFCFZ-UHFFFAOYSA-N	290.366	4.201	0	1	CIAF	
C1=C(c2cccnc2-c2ccccc2)[C@H]2CC[C@H](CC1)N2	100034485	ULJPZVLIHRAUKR-MAUKXSAKSA-N	276.383	4.046	0	1	CIAF	
COc1ccc(-c2nocc2-c2cccc(OC)c2)cc1	219664831	FQHUHJSBBHMRCS-UHFFFAOYSA-N	281.311	4.026	0	1	CIAF	
CCc1oc2ccccc2c1-c1nc2ccc(O)cc2[nH]1	586903460	KBHDALKBPLICHF-UHFFFAOYSA-N	278.311	4.244	0	1	CIAF	
CNc1c(F)cccc1-c1nc2ccc(OC(C)C)cc2[nH]1	587135564	HSVGZFDFHSOBDZ-UHFFFAOYSA-N	299.349	4.198	0	1	CIAF	
CC(C)(C)c1ccc2[nH]c(-c3ccc(CN=O)cc3)nc2n1	587190859	TYYAOGWMUKOUSK-UHFFFAOYSA-N	294.358	4.189	0	1	CIAF	
Cc1ccc(CCc2nc3cc(Cl)cc(C)c3[nH]2)cc1N	587249429	AMRPQTSOWNQTEE-UHFFFAOYSA-N	299.805	4.201	0	1	CIAF	
Nc1c(-c2nc3ccc(F)c(F)c3[nH]2)ccc2ccccc12	587253130	BLEVXCSITOZQFM-UHFFFAOYSA-N	295.292	4.244	0	1	CIAF	
CC1=CC[C@H]([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)CC1	587406830	VXLANPBOUVKQLG-UGSOOPFHSA-N	285.387	4.048	0	1	CIAF	
CC(=O)c1c(-c2ccncc2)[nH]c2cc(Cl)c(F)cc12	587632079	DUZNNQLXMRNKJG-UHFFFAOYSA-N	288.709	4.225	0	1	CIAF	
Cc1cccc(NC(=O)c2c(C)[nH]c3cc(F)ccc23)c1	587635727	QCSYNJNNNXUKLY-UHFFFAOYSA-N	282.318	4.176	0	1	CIAF	
CC1(C)CCC(Cc2nc3cccc(O)c3[nH]2)CC1	587960501	JSMDDDWVISAZJS-UHFFFAOYSA-N	258.365	4.027	0	1	CIAF	
C=C(c1ccc(OC)cc1)c1nc2ccccc2nc1C	1772586126	ITIITPSWAMLPJU-UHFFFAOYSA-N	276.339	4.008	0	1	CIAF	
CN(C)CCC(=C1C[C@H]2CC[C@H]1C2)c1ccccc1	1857603869	YZIDXWNNAXTCQH-HOCLYGCPSA-N	255.405	4.212	0	1	CIAF	
CC(C)=CCC/C(C)=C\CCC(C)=CCNCCCN	1911585116	KESBBHIYXUANDD-HYAFKDPESA-N	278.484	4.344	0	1	CIAF	
COc1cc2c(cc1C)C=C[C@H]1C(C)(C)C(=O)CC[C@]21C	2356630537	USPLRJUDIZISBN-QFBILLFUSA-N	284.399	4.293	0	1	CIAF	
CC[C@]12CCCN3CC[C@@]4(C(=Nc5ccccc54)CC1)[C@@]32C	2356686167	VAASAKDZOVAFNR-SLFFLAALSA-N	294.442	4.459	0	1	CIAF	
CN1C=C([C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@H]32)C=CC1	2356870241	XOTLHKFGRQIHRD-MKXGPGLRSA-N	285.431	4.056	0	1	CIAF	
C[C@@H]1C[C@@](C)(C(=O)c2ccco2)C=C1c1ccco1	8689913	HBUOAYCERJCXHN-BDJLRTHQSA-N	256.301	4.185	0	1	CIAF	
CCCCCCC1=NO[C@H](CCCC[C@@H]2CCC(=O)O2)C1	40976871	GXPTYPWPTTXTSJ-HZPDHXFCSA-N	295.423	4.368	0	1	CIAF	
CCCCCCC(=O)c1c[nH]c2ccc(CC)cc2c1=O	42920412	KLIFIIDDQRHPBY-UHFFFAOYSA-N	285.387	4.244	0	1	CIAF	
COc1cccc(-c2ccc([C@@H](C)n3ccnc3)cc2)c1	43025264	GDRRGWFZEFCWLU-CQSZACIVSA-N	278.355	4.168	0	1	CIAF	
Cc1cccc(-c2cc3cc(C)ccc3oc2=O)c1	72123583	HWTBZWBAPBIUQT-UHFFFAOYSA-N	250.297	4.077	0	1	CIAF	
CC(C)Nc1ccc(/C=C/c2cc(O)cc(O)c2)cc1	95559322	GYRQFBVHMKRDFP-ONEGZZNKSA-N	269.344	4.089	0	1	CIAF	
CCC1=C[C@@H]2Cc3nc4oc(C)c(C)c4c(N)c3[C@@H](C1)C2	100092911	UGAUTTFBNQGETK-STQMWFEESA-N	282.387	4.413	0	1	CIAF	
O=C1CCC[C@@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)CC1	586884320	MTQCTVLOFABBPD-MRVPVSSYSA-N	297.185	4.487	0	1	CIAF	
CCCCC1CCC(c2nc3c(N)ccnc3[nH]2)CC1	586884973	SSLZQVTZNZHDDY-UHFFFAOYSA-N	272.396	4.004	0	1	CIAF	
CCC[C@H](C)[C@]1(CC)CC(=O)c2cc(C)cc(N)c2O1	587402861	IOZKMLADBYJLSK-SJCJKPOMSA-N	275.392	4.127	0	1	CIAF	
CCCC[C@H](CC)COc1cccc(-c2ncno2)c1	1857753323	XELDQGIQCBAURT-ZDUSSCGKSA-N	274.364	4.332	0	1	CIAF	
CNC[C@@H]1[C@@H](c2ccc3cc(F)ccc3c2)[C@H]2CC[C@@H]1C2	13553226	HSALZIQGHGTBLM-XIVBQZFQSA-N	283.390	4.328	0	1	CIAF	
O=C(CCCc1ccccc1)CC(=O)CCc1ccccc1	40848613	GHDUOPYCJKISPE-UHFFFAOYSA-N	294.394	4.170	0	1	CIAF	
CC1(C)[C@H]2C[C@H]3[C@@](C)(C2)[C@@]31c1cc(Cl)ccc1N	102957590	NNNGJTMHDQRLPS-XSBRKMSKSA-N	261.796	4.246	0	1	CIAF	
CCCCCn1c(N)nc2c(-c3ccccc3)cccc21	299831903	OVXBJLOXTVMVGG-UHFFFAOYSA-N	279.387	4.476	0	1	CIAF	
Cc1ccc(C)c2[nH]c(-c3ccoc3C3CC3)nc12	586902454	ZRBSGTXABYSNQL-UHFFFAOYSA-N	252.317	4.317	0	1	CIAF	
Cc1cc2nc([C@H]3Cc4ccccc4S3)[nH]c2cc1F	587041690	DEVGUOFCUJULSD-OAHLLOKOSA-N	284.359	4.400	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H]1C[C@@H]1CC3	587208741	YVLWQMXXCXYJPJ-MEDUHNTESA-N	297.357	4.496	0	1	CIAF	
FCCC[C@H]1CCc2c1nc1cccc3c1c2CC3	587210112	FSBLOGSRQPRLJK-LBPRGKRZSA-N	255.336	4.113	0	1	CIAF	
Cc1nc2ccccc2nc1-c1cc2c3c(cccc3n1)CC2	587212071	KXEAEADEQCDGPR-UHFFFAOYSA-N	297.361	4.252	0	1	CIAF	
Cc1ccc2[nH]c(-c3cc4c5c(cccc5n3)CC4)nc2c1	587213042	XISJSDPJKGKHFG-UHFFFAOYSA-N	285.350	4.185	0	1	CIAF	
CC(C)C[C@@H]1CCc2nc3cccc4c3c(c21)CC4	587215193	IXLKGILSLWDTEN-ZDUSSCGKSA-N	251.373	4.409	0	1	CIAF	
C[C@H](CCCCC(=O)O)c1cc2c3c(cccc3n1)CC2	587215311	LHRDICQSOVDFRI-GFCCVEGCSA-N	283.371	4.082	0	1	CIAF	
O=C(c1c(C(F)F)[nH]c2ccc(F)c(Cl)c12)C1CC1	587629685	XLGFRMGQPSQGLY-UHFFFAOYSA-N	287.668	4.491	0	1	CIAF	
CCc1c(-c2ccc(N)cc2)[nH]c2cccc(F)c12	587635811	NQZYBRFAHAOEPQ-UHFFFAOYSA-N	254.308	4.119	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@]2(c1cccs1)C1CC1	963029288	RJPHGIVNAWXFCN-INIZCTEOSA-N	289.469	4.226	0	1	CIAF	
CCCCCCO[C@H]1CC[C@H](OCc2ccccc2)O1	2356829967	JCNKJRWUXUAACA-IAGOWNOFSA-N	278.392	4.263	0	1	CIAF	
Cc1ccn2c(NC3CCCC3)c(-c3ccncc3)nc2c1	2468804	ZORUNCIGSMBZKO-UHFFFAOYSA-N	292.386	4.059	0	3	CIAF	
CN1CCc2cc(Cl)c(O)cc2[C@@H](C2CCCCC2)C1	13884984	LTQIAJAFDWMJTE-OAHLLOKOSA-N	293.838	4.197	0	1	CIAF	
CNCCS[C@@H]1Cc2ccccc2Oc2ccccc21	27553316	NLXPDVGUOCFTRA-QGZVFWFLSA-N	285.412	4.029	0	1	CIAF	
CCCCN(CCCC)[C@@H]1C[C@H]1c1ccccc1O	28099954	VUAMCXQYBIHJJP-JKSUJKDBSA-N	261.409	4.150	0	1	CIAF	
CC(C)=CCC[C@H](C)C/C=C/C(=O)N1CCCCC1	40892726	PXEVDNRWIIDXTQ-RCLKMUNOSA-N	263.425	4.328	0	1	CIAF	
CC1=C2C[C@]3(CN4CC4)CC[C@@H](C)[C@@]2(CC1)C3(C)C	85548312	UNGWAEPFVOUKFS-FHLIZLRMSA-N	259.437	4.245	0	1	CIAF	biogenic,in-vitro
O=C(O)/C=C(\CC[C@@H]1C=Nc2ccccc21)c1ccccc1	101783921	OXAGTCZKKGDZPS-ASNKMWSDSA-N	291.350	4.435	0	1	CIAF	
CCCCCc1nnc(-c2cc3ccccc3nc2C)o1	103272074	ZUQVCOZZLIAXMV-UHFFFAOYSA-N	281.359	4.326	0	1	CIAF	
FC(F)(F)c1cnc2[nH]c(/C=C\c3ccsc3)nc2c1	587025952	PRVJPDKTYIXNMA-UPHRSURJSA-N	295.289	4.209	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)-c1[nH]c3ccccc3c1C4)CC2	587212740	UOFCYLPINLJRMM-UHFFFAOYSA-N	282.346	4.386	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H](C)C1)CC2=O	587483539	QTIVKWJKUZQRGD-XIKOKIGWSA-N	288.387	4.259	0	1	CIAF	
O=C1C[C@@H]([C@H]2C[C@H]3CC[C@H]2C3)Oc2c1ccc1c2CCCC1	587520778	AURSCQHUPCLYPV-YWKPPDPDSA-N	296.410	4.335	0	1	CIAF	
O=C1C[C@]2(CC[C@H](C3CC3)C2)Oc2c1ccc1c2CCCC1	587524290	LOPMNDIMKDMBFG-MGPUTAFESA-N	296.410	4.480	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-n3nccc3C)c2c1	587644006	YULXVDDIALCSIX-LLVKDONJSA-N	267.376	4.484	0	1	CIAF	
CC(C)CC[C@@]1(c2ccccc2)NCCc2ccc(O)cc21	963341986	PNFUSFFOKRVWNC-FQEVSTJZSA-N	295.426	4.218	0	1	CIAF	
CC(C)[C@H]1C(=O)Nc2ccc(OCc3cccc(F)c3)cc21	1857611337	OXOUMXNWZGBJEW-QGZVFWFLSA-N	299.345	4.096	0	1	CIAF	
c1ccc([C@@]2(Cn3ccnc3)SCc3ccccc32)cc1	5974688	WZLDDHRSDSYVLO-GOSISDBHSA-N	292.407	4.074	0	1	CIAF	
N=C(/C=C/c1ccccc1)NCc1ccc(Cl)cc1	13487817	OFPPFTXIERVMMB-DHZHZOJOSA-N	270.763	4.120	0	1	CIAF	
COc1ccc2[nH]c3c(C)c4c(c(C)c3c2c1)CNC=C4	14589562	XJLRMVAURRNSGK-UHFFFAOYSA-N	278.355	4.020	0	1	CIAF	
C[C@@]12CCc3occc3[C@H]1CC[C@]13CC(=O)[C@H](CC[C@@H]12)C3	25756820	DDWYTNONBBOFFA-BBYRXKHUSA-N	284.399	4.485	0	1	CIAF	
Cc1cccc([C@@H]2c3ccccc3[C@H]3NCCC[C@H]32)c1	27437136	QQBFCZHBIGXDMY-IPMKNSEASA-N	263.384	4.181	0	1	CIAF	
c1ccc(C2(c3nnc4n3CCCCCC4)CCCC2)cc1	29045106	SRTPHHCUWHWGSZ-UHFFFAOYSA-N	295.430	4.255	0	1	CIAF	
COc1cc(-c2ccc(C(C)C)cc2)cc(C=O)c1O	169699596	CKEGNFJNQVFDKT-UHFFFAOYSA-N	270.328	4.004	0	1	CIAF	
CSc1ccc2nc(C3(c4ccccc4O)CC3)[nH]c2c1	586896628	GBGGQNRNEGODEG-UHFFFAOYSA-N	296.395	4.070	0	1	CIAF	
CC[C@@H]1OCCC[C@H]1c1nc2cc(C)c(Cl)cc2[nH]1	586914601	WUGDFCMKZPFWCJ-YGRLFVJLSA-N	278.783	4.197	0	1	CIAF	
Cc1cc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2cc1C	587055309	AONNIDWHZULUTE-CQSZACIVSA-N	299.805	4.076	0	1	CIAF	
[C-]#[N+]c1ccc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587388835	HFJWHDVLUJYRDP-GOSISDBHSA-N	292.338	4.009	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H]1CCCC(C)(C)C1)O2	587406708	ULHJSDGNZSTMIV-LRDDRELGSA-N	287.403	4.127	0	1	CIAF	
Cc1cccc2nc(COC/C=C/c3ccccc3)[nH]c12	587781333	TYDZHYGLFUVKRX-UXBLZVDNSA-N	278.355	4.101	0	1	CIAF	
CC[C@H](C)c1nc2cc(Br)cc(Cl)c2[nH]1	587955954	MOOJVXBOSIYSCC-LURJTMIESA-N	287.588	4.492	0	1	CIAF	
C[C@@H]1C[C@@]23CC[C@H]1C[C@@H]2[C@@]12CCC[C@@H](CNC1)[C@H]2CC3	2356348037	WOBQEMZVRFCMHV-FPNLOETNSA-N	273.464	4.229	0	1	CIAF	
CC[C@H](O)[C@@H]1CC=CCC=CCCCCCCCC(=O)O1	2356559836	JEWULUYLEVWRFY-IRXDYDNUSA-N	294.435	4.306	0	1	CIAF	
CCCN1C(=O)C[C@H](c2ccco2)Sc2ccccc21	4104085	HADODGCTIDAYCE-OAHLLOKOSA-N	287.384	4.260	0	3	CIAF	
CCC[C@@H](c1ccncc1)n1ccc2ccccc21	11688820	QHMFRKMGCLKZRZ-INIZCTEOSA-N	250.345	4.426	0	1	CIAF	
FC(F)(F)c1cccc(SCCCc2c[nH]cn2)c1	13580364	RIOWRQFWDWCSKJ-UHFFFAOYSA-N	286.322	4.153	0	1	CIAF	
CCNCCCCCCCCCCCCNCC	28219152	RNGSSLZSVXOUTN-UHFFFAOYSA-N	256.478	4.106	0	1	CIAF	
CC/C=C\C/C=C\C/C=C\C/C=C\CCOCC(=O)O	40862465	WBIVEHVMSFVPKF-LTKCOYKYSA-N	278.392	4.283	0	1	CIAF	
CC1(C)CCCN(CCCc2c[nH]c3ccccc23)C1	82149275	VNYDYEOBIYASNS-UHFFFAOYSA-N	270.420	4.223	0	1	CIAF	
COCCCCCC[C@H]1C[C@@H]2[C@H]3[C@@H]4[C@H]5CC[C@H]5[C@@H]4[C@H]3[C@H]12	238743539	CTAAJYJEMMTTGX-WVKHSLOLSA-N	274.448	4.367	0	1	CIAF	
Clc1cncc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586883671	KVJYQWXEDSOQDC-DJQAVVSRSA-N	287.794	4.079	0	1	CIAF	
CCc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)nc2c1	587060150	CBJMLIGTGUJWSU-UHFFFAOYSA-N	299.761	4.031	0	1	CIAF	
Clc1ccc2nc(CNc3ccccc3Cl)[nH]c2c1	587060488	NTIGMRYTYZZSMS-UHFFFAOYSA-N	292.169	4.482	0	1	CIAF	
FCCOc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587210319	OERLGHIVORXAER-UHFFFAOYSA-N	293.341	4.349	0	1	CIAF	
Cc1ccc(C(=O)c2coc3ccc(Cl)cc23)o1	587277819	DLHSKDFYVGBDJG-UHFFFAOYSA-N	260.676	4.219	0	1	CIAF	
Clc1cccc(-c2csc(-c3cnco3)n2)c1	587921405	WOJBEUDMVZMLMA-UHFFFAOYSA-N	262.721	4.119	0	1	CIAF	
CC[C@H]1OC(=O)[C@@H]1CCCc1ccc2ccccc2c1	1857535189	MTJAPOMNTIENFT-IAGOWNOFSA-N	268.356	4.114	0	1	CIAF	
COc1ccc(Nc2cccc(C(=O)O)c2)c2ccccc12	1857540926	MPWMSFDFMVICHE-UHFFFAOYSA-N	293.322	4.290	0	1	CIAF	
CC(=O)OCC(C)=C[C@@H]1CC[C@H](C)[C@H]2CCC(C)=C12	2356761068	GMTBKCJRMNJNFL-VBNZEHGJSA-N	262.393	4.268	0	1	CIAF	
Cc1ccc(C(=O)c2nc3c(cc2C)CCCCC3)cc1	13602731	MJFSNOQZGNLEMZ-UHFFFAOYSA-N	279.383	4.198	0	1	CIAF	
Clc1ccc(C2=NCCC/C2=C\c2ccccc2)cn1	13838452	FTKOIFWKQNWBHH-SDNWHVSQSA-N	282.774	4.402	0	1	CIAF	
C[C@@H]1C(=O)[C@H](C)[C@@H](c2ccccc2)N(C)[C@H]1c1ccccc1	16941111	UGXYFKZVHUXJED-DJDHSFSDSA-N	293.410	4.256	0	1	CIAF	
CC1(C)C(=O)N(c2ccc(Cl)cc2)c2ccccc21	26649994	VXRHBMLVWWTMCV-UHFFFAOYSA-N	271.747	4.296	0	1	CIAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3c(C)ccc(C)c3[nH]2)cc1	586886117	DURRVDMVPUPCOU-KSSFIOAISA-N	294.398	4.325	0	1	CIAF	
Cc1ccc(C)c2[nH]c(C[C@@H](N)c3ccccc3Cl)nc12	587055904	FNENYBVLCWYPJO-CQSZACIVSA-N	299.805	4.076	0	1	CIAF	
CNc1c(F)cccc1-c1nc2ccc(Cl)cc2[nH]1	587135658	LHNPDWYAIWWOTI-UHFFFAOYSA-N	275.714	4.064	0	1	CIAF	
C[C@@]1(CC2CCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587524494	NTMSYQKWPKTNTR-LJQANCHMSA-N	284.399	4.480	0	1	CIAF	
Clc1ccc(-c2noc(-c3sccc3Cl)n2)cn1	13671426	WANXSMAQHBOXBV-UHFFFAOYSA-N	298.154	4.167	0	1	CIAF	
C[C@@H](CCCCCCCCC(=O)O)CCCC(=O)O	38789184	TVZISBAEBOPHEZ-ZDUSSCGKSA-N	272.385	4.083	0	1	CIAF	
CCCn1ccc2cc(-c3cccnc3)cc(Cl)c2c1=O	66099082	HCKZEGPSALKPIU-UHFFFAOYSA-N	298.773	4.127	0	1	CIAF	
C[C@@H](CNC12CC3CC(CC(C3)C1)C2)C(=O)c1ccccc1	117587876	NNSUFWUBGVRKIL-KMYSJOAASA-N	297.442	4.064	0	1	CIAF	
CC1=N[C@H](c2sc3ccccc3c2C)C(Cl)=CN1	205578626	JWIPATDHZMWBMG-ZDUSSCGKSA-N	276.792	4.353	0	1	CIAF	
CCC(C)(C)c1ccc(-c2nc3cc(N)c(N)cc3[nH]2)cc1	586882037	ROXSBCIGACWOTG-UHFFFAOYSA-N	294.402	4.082	0	1	CIAF	
OCCCCCCCCCCCc1nc2cnccc2[nH]1	586894949	ZYHWLOCNTJKDHB-UHFFFAOYSA-N	289.423	4.004	0	1	CIAF	
Cc1nccc2[nH]c(-c3ccc4cc(Cl)ncc4c3)nc12	587085329	SYQLTTRDMANOLC-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](c1ccccc1)(C(C)C)O2	587402831	HZJFCLCTTYAHCZ-LJQANCHMSA-N	295.382	4.094	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@@H](C)c1ccccc1)O2	587404382	XEQJPJOWYKTOAA-DJJJIMSYSA-N	295.382	4.105	0	1	CIAF	
C/C(=C/c1nc2cc(C)cnc2[nH]1)C1CCCCC1	587966336	CEVXPXXFWVMCJU-XFXZXTDPSA-N	255.365	4.250	0	1	CIAF	
CC/C(=C\c1nc2ccc(CO)cc2[nH]1)c1ccc(C)cc1	587969186	ZHKACKVCYVRIDO-RVDMUPIBSA-N	292.382	4.314	0	1	CIAF	
Clc1ccc(/C=C/C2=N[C@@H](Cc3ccccc3)CO2)cc1	1772620393	MZYGTKMNIDFQJN-YRYLYKBFSA-N	297.785	4.393	0	1	CIAF	
Nc1ccc2ncc(-c3cccc4ccccc34)nc2c1	1857575092	CLGHMTWTJAYBDQ-UHFFFAOYSA-N	271.323	4.032	0	1	CIAF	
CC=CC[C@@H](C(=O)O)c1ccc(-c2ccccc2)cc1	1857656812	ZVRCODPBROUJIT-QGZVFWFLSA-N	266.340	4.488	0	1	CIAF	
CCC=C[C@H](CC)C[C@]1(CC)C[C@]2(CC)OC(=O)C[C@@H]2O1	2356680312	CUKSEWOBMWHBEW-ONIAQPFYSA-N	294.435	4.402	0	1	CIAF	
Cc1c(C)c2c(c(C)c1N)[C@@H](c1ccccc1)C(C)(C)O2	3776378	SGDBHGCJJOFAOM-MRXNPFEDSA-N	281.399	4.497	0	1	CIAF	
c1csc(-c2nnc(C34CC5CC(CC(C5)C3)C4)o2)c1	5954796	AEXVLDHIFPPMAX-UHFFFAOYSA-N	286.400	4.266	0	1	CIAF	
Cc1ccc(COC(=O)Nc2cccc3cnccc23)cc1	13608760	PWPLRTGRYJNZIU-UHFFFAOYSA-N	292.338	4.292	0	1	CIAF	
CN1Cc2ccccc2[C@]12CCCCc1ccccc12	27652241	CEPSDDIHNDOCEA-LJQANCHMSA-N	263.384	4.102	0	1	CIAF	
CC[C@@]12C=Cn3c4c(c5ccccc53)CCN(CCC1)[C@@H]42	34582263	VKTOXAGUZWAECL-OALUTQOASA-N	278.399	4.215	0	1	CIAF	
COc1ccc2c(c1)SCc1cn(-c3ccccc3)nc1-2	40413705	MENUIJNRHPGOEP-UHFFFAOYSA-N	294.379	4.154	0	1	CIAF	
CN1C[C@H]2CCCC[C@@]2(c2ccc(Cl)c(Cl)c2)C1	72112113	FEYNATNTSNGKKO-DOMZBBRYSA-N	284.230	4.367	0	1	CIAF	
O=C(O)c1cc(COc2ccc(-c3ccccc3)cc2)co1	140806920	FSFIRHNNEWIFSK-UHFFFAOYSA-N	294.306	4.224	0	1	CIAF	
C/C=C/c1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	144770233	PXTZLHLZCRFPOZ-AUYOJAJCSA-N	290.284	4.498	0	1	CIAF	
CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC=C(C)C	169342257	WVJQVVUXBPYQPN-SXLOBPIMSA-N	299.458	4.273	0	1	CIAF	
CNc1c(F)cccc1-c1nc2cc(Cl)c(F)cc2[nH]1	587136323	YLNBPFJIUZNKGL-UHFFFAOYSA-N	293.704	4.203	0	1	CIAF	
CCC[C@H](C)[C@@]1(CC)CC(=O)c2cc(C)cc(N)c2O1	587402863	IOZKMLADBYJLSK-YVEFUNNKSA-N	275.392	4.127	0	1	CIAF	
CCc1ccccc1NC(=O)c1c(C)[nH]c2cccc(F)c12	587634653	ALCUQSGTJFOREY-UHFFFAOYSA-N	296.345	4.430	0	1	CIAF	
COc1cc(C)ccc1-c1nc2ccc3c(c2[nH]1)CCCC3	587925393	ODMKAUIOVZJSJR-UHFFFAOYSA-N	292.382	4.426	0	1	CIAF	
Fc1cccc(-c2cncnc2-c2cccs2)c1	653909212	AKZJXUPZNUSIRR-UHFFFAOYSA-N	256.305	4.011	0	1	CIAF	
CCn1c2c(c3ccccc31)CCC[C@]2(C)CCN(C)C	2032844	OKILDWLCZXMHTG-LJQANCHMSA-N	284.447	4.207	0	1	CIAF	
CSC1=Nc2ccccc2C[C@@H](c2ccccc2)N1C	27326887	NWFMBCUMMSBOHW-INIZCTEOSA-N	282.412	4.266	0	1	CIAF	
CCCCCCN1Cc2cc(C)ccc2NC1=S	58519926	HHVJWFBPFKKKNA-UHFFFAOYSA-N	262.422	4.088	0	1	CIAF	
CCC/C=C\C(F)(F)CCCCCCOC(C)=O	59725122	QXRHOBWXLBAWOX-YFHOEESVSA-N	262.340	4.492	0	1	CIAF	
COc1ccc(NC2=NCCC3(CCCCC3)S2)cc1	82052285	JTASZHLCPIFVFE-UHFFFAOYSA-N	290.432	4.303	0	1	CIAF	
O=C(CCc1ccc(-c2ccccc2)cc1)NC1CCCC1	95665675	VCKVLUPIUOWACQ-UHFFFAOYSA-N	293.410	4.345	0	1	CIAF	
c1ccc2c(c1)nc(CN1CCCC1)n2CC1CCCCC1	96285121	BCGLIBVBZIXFDY-UHFFFAOYSA-N	297.446	4.212	0	1	CIAF	
CCS[C@@H](C)C[C@@H]1Cc2onc(CC)c2[C@@H](N=O)C1	169688023	NYPHPZFFBFQXCV-NHCYSSNCSA-N	282.409	4.139	0	1	CIAF	
CCC(C)(C)c1ccc(-c2nc3cnc(OC)cc3[nH]2)cc1	586881505	MZBRDCJRJAZBSR-UHFFFAOYSA-N	295.386	4.321	0	1	CIAF	
Cc1cncc2nc(-c3cc(Cl)nc4ccccc34)[nH]c12	587084544	BUZFUSZKVWMQBF-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
c1cc2c3c(c(Cc4ccc5cnccc5c4)cnc3c1)CC2	587212735	QMGHNKUSERASQZ-UHFFFAOYSA-N	296.373	4.472	0	1	CIAF	
CCc1ccc(NC(=O)c2c(C)[nH]c3cc(F)ccc23)cc1	587635786	SKYGXEVNRBXEOL-UHFFFAOYSA-N	296.345	4.430	0	1	CIAF	
c1ccc(CCCC[N@]2C[C@H]2c2ccccc2)cc1	1857653257	JGLPIBSNKCVJDZ-RBUKOAKNSA-N	251.373	4.066	0	1	CIAF	
C[C@]1(O)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H]4[C@@H](C[C@@H]12)[C@@]4(C)C3	2356442488	DSKJATCRBUVYGA-IDBRTZOQSA-N	274.448	4.390	0	1	CIAF	
CCc1cc(-c2ccc3c(c2)CCC3=O)ccc1OC	29123418	OUYKCUYBKAHHDX-UHFFFAOYSA-N	266.340	4.054	0	1	CIAF	
C[C@H](C(=O)O)c1ccccc1Sc1ccccc1	33824163	HKPDQCFSNKWQOH-NSHDSACASA-N	258.342	4.026	0	1	CIAF	
C[n+]1cccc(CCCCCCCCCCCCCO)c1	84654227	QOQQKWCKGBIJIH-UHFFFAOYSA-N	292.487	4.337	0	1	CIAF	
CCCC[C@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	164737650	WZZYQONNLUWPLH-QGZVFWFLSA-N	276.376	4.259	0	1	CIAF	
CCS[C@H](C)C[C@H]1Cc2onc(CC)c2[C@@H](N=O)C1	169688026	NYPHPZFFBFQXCV-FOGDFJRCSA-N	282.409	4.139	0	1	CIAF	
CC(C)(C)c1ccc2nc([C@@H]3CCCC(=O)CC3)[nH]c2c1	586885244	LHKIQZFIIWPHSS-GFCCVEGCSA-N	284.403	4.477	0	1	CIAF	
Cc1noc(C)c1NC(=O)c1cccc(-c2ccccc2)c1	1772603200	GJCTXMCTYMHLPF-UHFFFAOYSA-N	292.338	4.211	0	1	CIAF	
C[C]1C=CN(CC(=O)c2ccc(-c3ccccc3)cc2)C=C1	2356838310	XJPVEPZLNUWXNS-UHFFFAOYSA-N	288.370	4.474	0	1	CIAF	
CN(C)C(=S)C(Cl)(c1ccccc1)c1ccccc1	1658250	UCRJMTXNWOEOIQ-UHFFFAOYSA-N	289.831	4.058	0	1	CIAF	
O=c1c(Sc2nc3ccccc3o2)coc2ccccc12	28825592	NTTZKXYEJAFKTE-UHFFFAOYSA-N	295.319	4.085	0	1	CIAF	
Cc1ccc(OCCOc2ccc(Cl)cc2Cl)cn1	73222330	FBFODTHOOTUVMP-UHFFFAOYSA-N	298.169	4.155	0	1	CIAF	
COc1cccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586884435	PTWWNRHNAAUGIA-ZVZLLHMNSA-N	282.387	4.039	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1	586889170	LESLUQRMCHSPGW-ISVAXAHUSA-N	284.281	4.365	0	1	CIAF	
Cc1cncc2nc([C@@H](C)SCc3ccccc3)[nH]c12	586962642	UCZSIFSDRBPRCV-GFCCVEGCSA-N	283.400	4.261	0	1	CIAF	
c1ccc([C@H]2CCCc3c2nc2cccc4c2c3CC4)nc1	587211849	ITHQBHSZMXPVJG-MRXNPFEDSA-N	286.378	4.197	0	1	CIAF	
CC1=C[C@@H]2Oc3cc(C)c(Br)cc3[C@]2(C)[C@@H]1C	2356795810	MMEXGLZIRBXUQE-ONERCXAPSA-N	293.204	4.372	0	1	CIAF	
COc1ccc2[nH]cc([C@H](C)c3ccccc3O)c2c1	203463646	MNRBVMIBWLYYAB-LLVKDONJSA-N	267.328	4.034	0	3	CIAF	
CCc1ccccc1NC(=O)Nc1cc2sccc2n1C	6806705	LLWRVCWJBQJYSZ-UHFFFAOYSA-N	299.399	4.446	0	1	CIAF	
CCN1CC=C2C(=C(c3ccccc3)c3ccccc32)C1	28262145	JTNQLLULSQZLRK-UHFFFAOYSA-N	273.379	4.221	0	1	CIAF	
Oc1ccc(-c2csc(-c3cccc(O)c3)c2)cc1	40835480	VPHQUMICJYAMAM-UHFFFAOYSA-N	268.337	4.493	0	1	CIAF	in-vivo
CCC(CC)Nc1cc(-c2ccc(C)cc2)ncn1	82160892	ZHZYHCYZYWBVDV-UHFFFAOYSA-N	255.365	4.053	0	1	CIAF	
CC(C)C1=C[C@@H]2Cc3nc4ccccc4c(N)c3[C@@H](C1)C2	100833280	VBKFLODLBRKVOX-GXTWGEPZSA-N	278.399	4.449	0	1	CIAF	
COc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F	169326331	PPHJNQDDPYIFET-UHFFFAOYSA-N	292.260	4.257	0	1	CIAF	
CCC(CC)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587525376	OPPKJYVXBNBSOE-QGZVFWFLSA-N	272.388	4.335	0	1	CIAF	
CC(C)c1[nH]c2cc(Cl)c(F)cc2c1-n1cccn1	587631697	IPNRDLMSTVUEPG-UHFFFAOYSA-N	277.730	4.270	0	1	CIAF	
CC(=O)c1c(-c2ccccn2)[nH]c2ccc(F)c(Cl)c12	587631984	OKIWGQUCLAXDGM-UHFFFAOYSA-N	288.709	4.225	0	1	CIAF	
COc1ccc(-c2[nH]c3cccc(F)c3c2CN(C)C)cc1	587634742	DEMMKPQQKOAYHD-UHFFFAOYSA-N	298.361	4.044	0	1	CIAF	
CCC[C@]1(CCCC(=O)O)c2ccc(C)c3c2C2(CC2)CN31	963727913	DQZVFWMAAKLYJE-IBGZPJMESA-N	299.414	4.111	0	1	CIAF	
COC(=O)c1ccc(CC=C(C)CCC=C(C)C)c(O)c1	2356715304	UYVXZGCZHSASOX-UHFFFAOYSA-N	288.387	4.414	0	1	CIAF	
CC1=CC=C[CH]N1CC(=O)c1ccc(-c2ccccc2)cc1	2356804423	FPTULPWYAUXSGX-UHFFFAOYSA-N	288.370	4.474	0	1	CIAF	
Cn1cc([C@]2(C)CCOc3ccccc32)c2ccccc21	203463436	NFJYNSBOLGVKFO-LJQANCHMSA-N	277.367	4.267	0	3	CIAF	
CC1(C)C=Cc2c(O)cc(CCc3ccccc3)cc2O1	14448285	MGYAFWZGQBBVIG-UHFFFAOYSA-N	280.367	4.362	0	1	CIAF	
CCN(CC)[C@@H]1CC[C@@H](c2c[nH]c3ccc(F)cc23)C1	34125151	SIYLQZHECCBAJY-TZMCWYRMSA-N	274.383	4.285	0	1	CIAF	
Cc1nc(Oc2ccc(Cl)cc2)c2ccccc2n1	72180960	JEPUIUWAYKMURH-UHFFFAOYSA-N	270.719	4.384	0	1	CIAF	
Cc1ccc(/C=C/C(=O)Nc2cccc(Cl)c2)cc1O	118474684	MDORILUITRSFPJ-BQYQJAHWSA-N	287.746	4.006	0	1	CIAF	
Clc1cc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cn1	586882971	DOEKXAHFFLIOLT-YPIXOSSWSA-N	287.794	4.079	0	1	CIAF	
Cc1cc(C)c2nc(C(=O)Nc3ccccc3Cl)[nH]c2c1	587060980	XVTKEBCHFZUZNU-UHFFFAOYSA-N	299.761	4.085	0	1	CIAF	
CCC[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4	587214543	BQVAHPUZJUPXGR-GFCCVEGCSA-N	251.373	4.238	0	1	CIAF	
O=C1C[C@]2(C[C@@H]3CC[C@H]2C3)Oc2c1ccc1c2CCCC1	587529223	LTBPFVKCCNHNMQ-UHYGZKCKSA-N	282.383	4.089	0	1	CIAF	
CCCC(=O)Nc1ccccc1Oc1cccc(OC)c1	24147	UXGVAIGAHMJCIK-UHFFFAOYSA-N	285.343	4.226	0	1	CIAF	
CCC(=O)[C@@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@@H]2CC[C@H]1N2	26569881	CANHDSFHJWZGEY-DODZYUBVSA-N	285.431	4.013	0	1	CIAF	
c1ccc(-c2cc(-c3ccoc3)cc(-c3ccccn3)n2)nc1	26640287	IJEYDFRTUZGUDP-UHFFFAOYSA-N	299.333	4.466	0	1	CIAF	
CC[C@H](c1ccc(O)cn1)[C@@H](CC)c1ccccc1	28456105	MQIGESBPQJLPIV-HOTGVXAUSA-N	255.361	4.475	0	1	CIAF	
CC[C@@]12CCN(CC=C(C)C)[C@@H](Cc3ccc(O)cc31)[C@@H]2C	31361022	GHOMLITVLACWGO-YSSFQJQWSA-N	299.458	4.273	0	1	CIAF	
COc1ccc2oc(Nc3ccc(SC)cc3)nc2c1	35282511	AGAAUWCDNZOZSR-UHFFFAOYSA-N	286.356	4.302	0	1	CIAF	
Nc1ccc(-c2cnc3[nH]cc(-c4ccoc4)c3c2)cc1	72111495	LZFOUSCUHHOHBV-UHFFFAOYSA-N	275.311	4.072	0	1	CIAF	
CC[C@H](C)n1cc(Cl)c(-c2nc3c(F)cccc3[nH]2)n1	587080287	OLXACTQXSZHJRR-QMMMGPOBSA-N	292.745	4.190	0	1	CIAF	
CC(=O)c1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1	587161827	RFGVQIXRFQABSD-HUUCEWRRSA-N	294.329	4.176	0	1	CIAF	
O=NCc1ccc(-c2nc3c(F)cc(Cl)cc3[nH]2)cc1	587190155	KQZNAXNWRKUUPP-UHFFFAOYSA-N	289.697	4.289	0	1	CIAF	
CCn1cc(-c2[nH]c3ccc(F)c(Cl)c3c2C)c(C)n1	587632118	PHQRBFBZYUUXIE-UHFFFAOYSA-N	291.757	4.461	0	1	CIAF	
Cc1cncc(Cc2cnc(-c3ccccc3)s2)c1	1772638579	UXLOJCRRCNBVEY-UHFFFAOYSA-N	266.369	4.104	0	1	CIAF	
CC1=C[C@@H]2[C@@H](C(C)C)CC[C@H](C)[C@@]2(O)CC=C[C@H](O)CC1	1857580418	RNSIBOMYCYEZOD-QTMHVTGLSA-N	292.463	4.083	0	1	CIAF	
CCCc1ccc([C@@H](O)c2nc(-c3ccccc3)c[nH]2)cc1	61904002	SSDRRRZTOMRCDE-GOSISDBHSA-N	292.382	4.111	0	3	CIAF	
Cc1ccc(-c2cn3c(nc4ccccc43)c(C)n2)cc1	984817	FPKHOXPCSMHJHA-UHFFFAOYSA-N	273.339	4.166	0	1	CIAF	
CN(C)CCCCCOc1ccccc1Cc1ccccc1	29244971	HXRIDDIXVDDQBB-UHFFFAOYSA-N	297.442	4.388	0	1	CIAF	
C[C@@H]1CC[C@H]2[C@@H]3CC[C@H](O)[C@]3(C)CC[C@H]2C1(C)C	29476897	GQKPWPHLHCHZMJ-FWIYDHSISA-N	250.426	4.246	0	1	CIAF	
Clc1ccc(C2=NO[C@H](c3cccc(Cl)c3)O2)cc1	40917185	OQPAAXVGECGBJC-CQSZACIVSA-N	294.137	4.401	0	1	CIAF	
CCCCCCC1=NO[C@H](CCCC[C@H]2CCC(=O)O2)C1	40976875	GXPTYPWPTTXTSJ-JKSUJKDBSA-N	295.423	4.368	0	1	CIAF	
CO[C@@H](CC(=O)CCCc1ccccc1)Cc1ccccc1	45495876	USKBMIPEEKSVBH-HXUWFJFHSA-N	296.410	4.226	0	1	CIAF	
CCCCc1ccc(-c2nc(CNC3CCC3)co2)cc1	72186525	ZRXZGDAUEWGGPS-UHFFFAOYSA-N	284.403	4.326	0	1	CIAF	
Cc1cc(C(=O)c2c(C)oc3ccccc23)cc(C)c1O	81959524	CIXADHNQIHMLIL-UHFFFAOYSA-N	280.323	4.295	0	1	CIAF	in-vitro
COc1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586885922	XSXPJVUEJUNRPP-LFPKGMGHSA-N	282.387	4.039	0	1	CIAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3c(C)ccc(C)c3[nH]2)cc1	586886113	DURRVDMVPUPCOU-KDOFPFPSSA-N	294.398	4.325	0	1	CIAF	
CNc1cc(Cl)ccc1-c1nc2cc(F)c(F)cc2[nH]1	587067353	WAGMXPCEYYELQV-UHFFFAOYSA-N	293.704	4.203	0	1	CIAF	
Cc1nc2cccc3c2c(c1CC1CCCC1)CC3	587213303	IFDLRZGTPVKNNK-UHFFFAOYSA-N	251.373	4.375	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](C)([C@@H]1CC1(C)C)CC2=O	587491857	ZSHHFWDDMXHDNV-CRAIPNDOSA-N	288.387	4.115	0	1	CIAF	
CC1CCC2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3	587523332	HVHGNSJYCIUARF-UHFFFAOYSA-N	284.399	4.480	0	1	CIAF	
Fc1c(Br)ccc2nc(C=C3CCC3)[nH]c12	587965133	OFCRJYUTJPCWRU-UHFFFAOYSA-N	281.128	4.032	0	1	CIAF	
CC(C)(C)c1ncc(-c2ccc(OC(F)(F)F)cc2)[nH]1	1772612035	IUKGNRGZBJIJKL-UHFFFAOYSA-N	284.281	4.273	0	1	CIAF	
CC1=CC[C@@H]2C3=C(CC[C@@H]2C)[C@H](O)C[C@]2(C)CC[C@@H]1[C@H]32	2356716967	COOIOOAAKZCNGX-QOSZKBSOSA-N	272.432	4.476	0	1	CIAF	
COc1ccc(/C=C\c2cc(C)c(C)c(C)c2)cc1O	13607869	RYPSSPOIYQFPDK-WAYWQWQTSA-N	268.356	4.496	0	1	CIAF	
C=Cc1cccc(-c2ccc([C@@H](C)C(=O)O)cc2)c1	26835680	VRFXYYPKWQXDFK-GFCCVEGCSA-N	252.313	4.185	0	1	CIAF	in-vivo
Clc1cccc2c1N1Cc3cccc(Cl)c3N(C2)C1	34551375	AGJKBCBVZHLNFX-UHFFFAOYSA-N	291.181	4.291	0	1	CIAF	
CC(C)=CCC[C@@H](C)C/C=C/C(=O)N1CCCCC1	40892728	PXEVDNRWIIDXTQ-OQRGYWNNSA-N	263.425	4.328	0	1	CIAF	
CC(=O)N1N=C(c2ccc(C)c(C)c2)C[C@@H]1c1ccccc1	53243674	GKFNUTZJSAHPAE-LJQANCHMSA-N	292.382	4.001	0	1	CIAF	
C[C@H](CO)[C@H]1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@H]13	59778703	NEAZCCULCHXYSI-JSEZXORMSA-N	264.453	4.494	0	1	CIAF	in-vitro
O=C(O)CC/C=C\C[C@@H]1[C@@H]2CC[C@H](C2)[C@H]1c1cccnc1	100021585	WDQMLODRNDPFTE-STVDGQFFSA-N	285.387	4.022	0	1	CIAF	
Fc1ccc(C2=NOCc3ccccc32)cc1C(F)(F)F	103188543	CUGWFVNIUOALGP-UHFFFAOYSA-N	295.235	4.127	0	1	CIAF	
Cc1cccc2c(=O)[nH]c(-c3ccc(Cl)cc3)cc12	146258078	CWBRRAZUVHYFCO-UHFFFAOYSA-N	269.731	4.157	0	1	CIAF	in-vitro
CCCCC1(N(C)C)CCC(NC)(c2ccccc2)CC1	146974676	PTHSZZXETHKSDH-UHFFFAOYSA-N	288.479	4.166	0	1	CIAF	
Clc1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2n1	586885540	VWTKEAHPBKCXFO-ZSYFIWHWSA-N	287.794	4.079	0	1	CIAF	
CCC[C@@H](c1nc2cc(OC)cc(OC)c2[nH]1)C(C)C	587955047	IWFVBOYSUCXGTE-GFCCVEGCSA-N	276.380	4.120	0	1	CIAF	
c1ccc(CN2CCC(COC3CCCCC3)CC2)cc1	13730203	XHRUGEOTIOLUDU-UHFFFAOYSA-N	287.447	4.248	0	1	CIAF	
CCCN[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1	27408184	XRJMFZBXMFXPTC-IEBWSBKVSA-N	265.400	4.133	0	1	CIAF	
CC(C)n1c([C@H](C)Cc2ccccn2)nc2ccccc21	53298025	BHNXYLGSKMQGJE-CQSZACIVSA-N	279.387	4.358	0	1	CIAF	
C[C@@H](CN(C)C)C(C)(C)Cc1ccc(Cl)cc1	84403413	KVXWEAFPDRLXJQ-LBPRGKRZSA-N	253.817	4.106	0	1	CIAF	
C1=C(c2cncc(-c3ccccc3)c2)[C@H]2CC[C@H](CC1)N2	100034524	DXMUMJDAIAZCTE-PKOBYXMFSA-N	276.383	4.046	0	1	CIAF	
CCCc1cc(-c2nc(-c3cccnc3)cs2)ccn1	299827514	KKBREMGVPUEIRH-UHFFFAOYSA-N	281.384	4.220	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3cncc(Cl)c3[nH]2)c1	587161452	OFKPFGVWRDLIEE-WDEREUQCSA-N	287.725	4.022	0	1	CIAF	
Fc1ccc2c(c1)-c1nc3cccc4c3c(c1C2)CC4	587211993	AJNJVBFPMJMUQP-UHFFFAOYSA-N	261.299	4.044	0	1	CIAF	
c1ccc(CO[C@@H]2Cc3c2nc2cccc4c2c3CC4)cc1	587214614	UAKZPLTYEQYFBJ-GOSISDBHSA-N	287.362	4.147	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1C(=O)c1ccccc1Cl	587633091	RHRXQJUAJABVIQ-UHFFFAOYSA-N	287.721	4.500	0	1	CIAF	
CC[C@@H](C)c1nc2cc(Br)cc(Cl)c2[nH]1	587955957	MOOJVXBOSIYSCC-ZCFIWIBFSA-N	287.588	4.492	0	1	CIAF	
CC[C@H](C)c1nc2cc(Br)c(C)c(C)c2[nH]1	587956536	SHSQDTGAAUOKPJ-ZETCQYMHSA-N	281.197	4.456	0	1	CIAF	
C[C@H](Nc1ncnc2c1[nH]c1ccccc12)c1ccccc1	3815340	LITMWRKODNTXFW-LBPRGKRZSA-N	288.354	4.284	0	1	CIAF	
Cc1cc(Cl)c2c(c1)NCCc1ccccc1O2	26389999	KLXZCUFUVGTCGV-UHFFFAOYSA-N	259.736	4.409	0	1	CIAF	
CC1=Cc2[nH]c(=S)nc(C)c2[C@H](c2ccccc2)C1	45285054	KSPGDMFSRFVIPE-ZDUSSCGKSA-N	268.385	4.387	0	1	CIAF	
COc1ccc(/C=C/C(=O)n2ccc3ccccc32)cc1	72118307	MCUKEVRCHVHLES-DHZHZOJOSA-N	277.323	4.004	0	1	CIAF	
C=Cc1c(O)ccc2c1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	72127547	HZMINMMWJDCRIY-WWNBULGVSA-N	296.410	4.460	0	1	CIAF	
CCCN1CCC(c2cccc(OC(C)(C)C)c2)CC1	95589605	ZWRXWLKWIBQILZ-UHFFFAOYSA-N	275.436	4.453	0	1	CIAF	
Clc1cc(/N=C/c2ccc3[nH]ncc3c2)cnc1Cl	144969472	URIFNKZDEQYIEQ-FZSIALSZSA-N	291.141	4.015	0	1	CIAF	
FC(F)(F)Oc1ccc2nc(C3=CCCC3)[nH]c2c1	586883074	GJYYQKJWJWIXJM-UHFFFAOYSA-N	268.238	4.029	0	1	CIAF	
Cc1nccc2[nH]c(-c3cc(Cl)nc4ccccc34)nc12	587085340	PKMPKYHPUMWHRQ-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
Cc1cc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c2cc1F	587169024	QPUXBPGQQYXLIN-SNVBAGLBSA-N	288.297	4.290	0	1	CIAF	
c1cc(-c2cc3c4c(cccc4n2)CC3)c2ocnc2c1	587212167	LKNHLMKLIXUWMP-UHFFFAOYSA-N	272.307	4.142	0	1	CIAF	
O=Cc1c(O)ccc2oc(-c3cccc4ccccc34)nc12	1857534616	JTZOULCSERHWEM-UHFFFAOYSA-N	289.290	4.166	0	1	CIAF	
Cc1c2c(c(C)c3c[n+](C)ccc13)Oc1ccccc1O2	1648919	VSXSSDUPKHVPBW-UHFFFAOYSA-N	278.331	4.179	0	1	CIAF	
CC(C)C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	45253933	WEKVVEUCXILQOT-CQSZACIVSA-N	281.827	4.326	0	1	CIAF	in-vitro
Cc1ccc2cc(Cn3ccnc3)n(-c3ccccc3)c2c1	95590612	YUUCPWQBURYNLY-UHFFFAOYSA-N	287.366	4.184	0	1	CIAF	
COc1ccc(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1	103172071	YILDRXMSKBSBHU-XOKHGSTOSA-N	290.403	4.313	0	1	CIAF	
CCc1ccc(-c2nc3cnc(Cl)cc3[nH]2)cc1CC	586879382	LYSZBUCWPVUHPX-UHFFFAOYSA-N	285.778	4.403	0	1	CIAF	
CCc1cc(OCc2nc3ccccc3[nH]2)ccc1Cl	587052462	BNEUPTSXZUXPGC-UHFFFAOYSA-N	286.762	4.358	0	1	CIAF	
Cc1ccc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2c1C	587057155	NZFLKFQEOBHZEX-AWEZNQCLSA-N	299.805	4.076	0	1	CIAF	
Cc1ccc(/C=C/c2nc3cccc(F)c3[nH]2)cc1F	587146141	AVIGIDULBQXNTJ-BQYQJAHWSA-N	270.282	4.320	0	1	CIAF	
c1cc2c3c(c(CC4CCCCC4)cnc3c1)CC2	587213118	GLUZWGQFVNSZOH-UHFFFAOYSA-N	251.373	4.456	0	1	CIAF	
CCC1(C)CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2	587407717	KJWJLPHJFKVROS-UHFFFAOYSA-N	287.403	4.272	0	1	CIAF	
CC(=O)c1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12	587627927	FXADZISKQCSMQJ-UHFFFAOYSA-N	279.620	4.182	0	1	CIAF	
C/C=C(\C)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587819355	MANYRHMFCAKJBC-KCNVKSPYSA-N	298.199	4.130	0	1	CIAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2ccc(C(C)(C)C)cc2[nH]1	587960949	CWCFCJZNAVDVPZ-NWDGAFQWSA-N	284.403	4.018	0	1	CIAF	
Oc1ccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c2c1	587965525	BEAWQOCMRJHWNC-UHFFFAOYSA-N	280.371	4.108	0	1	CIAF	
C/C(=C\c1nc2cc(C)cnc2[nH]1)C1CCCCC1	587966334	CEVXPXXFWVMCJU-FMIVXFBMSA-N	255.365	4.250	0	1	CIAF	
COCc1c2c(c(OC)c3occ(C)c13)C=CC[C@@H]2C	13300554	CGLAZNJYDWVCGA-JTQLQIEISA-N	272.344	4.417	0	1	CIAF	
CCN(C)CCc1c(-c2cccc(F)c2)[nH]c2ccccc12	26646210	VCCRNQWQVWFKOO-UHFFFAOYSA-N	296.389	4.468	0	1	CIAF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@H]5CC[C@]43C5)[C@@H]1CCC2=O	29468265	DNMLJXFJYBCOPD-VCCPWWMMSA-N	298.426	4.087	0	1	CIAF	
CNc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587212400	HXHADPXZANCZIN-UHFFFAOYSA-N	260.340	4.042	0	1	CIAF	
CCOc1cc(-c2cccc(F)c2)nn1Cc1ccccc1	587871249	DMVMBNXRMKWBHH-UHFFFAOYSA-N	296.345	4.136	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2ccc(O)cc2[nH]1	587967751	MFZHLYWGXFQYNH-XFXZXTDPSA-N	256.349	4.418	0	1	CIAF	
Cc1ccc2cnc([C@@H]3COC4(CCCCC4)O3)cc2c1	1857588989	SJCJIKVTPOBFKV-KRWDZBQOSA-N	283.371	4.292	0	1	CIAF	
CC(C)=CCCC(C)=CC[C@@]12CC(=O)CC[C@@H]1OC(=O)C2	2356347849	ZTEFEBRJCHCJNM-WMZOPIPTSA-N	290.403	4.124	0	1	CIAF	
CC(=O)O[C@H](C)CC=CC=CC=CCCCc1cccnc1	2356446621	CAVUFRNIBLVNLC-QGZVFWFLSA-N	299.414	4.415	0	1	CIAF	
COc1ccc(Cc2ccc3ccccc3c2O)cc1OC	27193645	OPQAGKGZXHWJPS-UHFFFAOYSA-N	294.350	4.153	0	1	CIAF	
CCCCOc1ccccc1C(=C(C)C)n1ccnc1	28765643	XGBIJXSJYPTYDQ-UHFFFAOYSA-N	270.376	4.361	0	1	CIAF	
CCO[C@@H](c1ccccc1)c1ccc(C(C)C)cc(=O)c1O	29548779	GOAHDMCDDFNUPL-IBGZPJMESA-N	298.382	4.002	0	1	CIAF	
CC(C)=CCN1c2ccccc2[C@@]2(CC=C(C)C)CCN[C@@H]12	38329145	TWRZIFGLJFJQJK-VQTJNVASSA-N	296.458	4.386	0	1	CIAF	in-vivo
CC(C)=CCC/C(C)=C/[C@H]1ON=C(c2cccs2)O1	72118142	ZJJNSVAVMRBBGB-IEZBTEQYSA-N	277.389	4.475	0	1	CIAF	
CSc1ccc(C2=NN[C@H](c3ccccc3)S2)cc1	169700613	GLWKBSNAEGRZSA-AWEZNQCLSA-N	286.425	4.105	0	1	CIAF	
Clc1ccc(CN[C@@H]2C[C@H]3C[C@H]4C[C@@H](C3)[C@H]2C4)cc1	299848391	DPBZOGMGEZSNPW-WLRQEKSISA-N	275.823	4.254	0	1	CIAF	
c1ccc(COCCc2cnc3cccc4c3c2CC4)cc1	587211582	HPJYYFJUDPDRQG-UHFFFAOYSA-N	289.378	4.093	0	1	CIAF	
CC[C@@H]1C[C@H](C)Cc2c1nc1cccc3c1c2CC3	587214689	WGKAYTRSGFLVBD-NWDGAFQWSA-N	251.373	4.409	0	1	CIAF	
Nc1ccc2oc(-c3nc4cccc(Cl)c4[nH]3)cc2c1	587251912	OJIUFTIBWYXIFT-UHFFFAOYSA-N	283.718	4.212	0	1	CIAF	
Cn1cc([C@@]2(C)CCOc3ccccc32)c2ccccc21	203463430	NFJYNSBOLGVKFO-IBGZPJMESA-N	277.367	4.267	0	3	CIAF	
CCn1ncc2c1-c1c(Cl)sc(Cl)c1CCC2	13537802	DGAWPOSEWXFWJX-UHFFFAOYSA-N	287.215	4.427	0	1	CIAF	
CCCN(C)[C@@H]1CCc2ccc(O)cc2[C@@H]1c1ccccc1	13675927	XYEUSNAILZBOBK-UXHICEINSA-N	295.426	4.181	0	1	CIAF	
CC(C)=CCN1CC[C@H]2c3ccccc3CC[C@H]2C1	26170154	WBGWEGGSQSBJFD-FUHWJXTLSA-N	255.405	4.005	0	1	CIAF	
C[C@H](N)C1(c2ccc(OC(C)(C)C)cc2)CCCCC1	66112423	HULJRWTYZFVYPA-AWEZNQCLSA-N	275.436	4.413	0	1	CIAF	
CC(=O)c1csc(Nc2ccc(Cl)c(Cl)c2)n1	71643526	JLCVNWVLWMEALJ-UHFFFAOYSA-N	287.171	4.396	0	1	CIAF	
Oc1cc(F)c(-c2ccc3c(O)cccc3c2)cc1F	73196546	IGPHVZNBHOCRCA-UHFFFAOYSA-N	272.250	4.196	0	1	CIAF	
C[C@@H](C(=O)O)c1ccc(SC2CCCC2)cc1F	84727372	BVYDMKMKENYDCP-SECBINFHSA-N	268.353	4.049	0	1	CIAF	
CC(C)=CCC/C(C)=C/CNCCOc1ccccc1	169347389	QESOZGXXWAIOJM-SFQUDFHCSA-N	273.420	4.348	0	1	CIAF	
COc1ccc2[nH]c(-c3ccc(OC)c(OC)c3)c(C)c2c1	169348628	GOQIVIJOTCKICO-UHFFFAOYSA-N	297.354	4.169	0	1	CIAF	
CC(C)c1ccc(CN2C3=NCCN3c3ccccc32)cc1	299824646	BHGRMSGUJVXFAU-UHFFFAOYSA-N	291.398	4.006	0	1	CIAF	
Cc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c(C)c1	587407290	ZMNOOJFVSITIOL-IBGZPJMESA-N	295.382	4.075	0	1	CIAF	
CCc1ccc2nc(COc3ccc(C)cc3)[nH]c2c1	587565434	IGAWILGZWDSKGB-UHFFFAOYSA-N	266.344	4.013	0	1	CIAF	
CN1[CH]C=CC([C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@H]32)=C1	2356841660	LCHMIZZXPMUOPY-MKXGPGLRSA-N	284.423	4.218	0	1	CIAF	
CC[C@@]1(C)OC[C@H](Cn2c3ccccc3c3ccccc32)O1	4661372	VFEYGBMPYOIKSU-LIRRHRJNSA-N	295.382	4.336	0	3	CIAF	
CCCC(=O)c1cccc2c1[C@@H]1CCN(CCC)[C@@H]1CC2	13740530	CDPZOLAASNARLZ-NVXWUHKLSA-N	285.431	4.184	0	1	CIAF	
C[C@H](NC(=O)Oc1cccc2cccnc12)c1ccccc1	27725661	PHUIVJXRTHWPTM-ZDUSSCGKSA-N	292.338	4.084	0	1	CIAF	
O=c1cc(C2CCCCC2)oc2ccc(Cl)cc12	58600105	DRLDIPJWJDTMHD-UHFFFAOYSA-N	262.736	4.494	0	1	CIAF	
CC1(C)CC(c2ccccc2)=Nc2ccccc2N1	66251917	QBXFZVWBFGZNTJ-UHFFFAOYSA-N	250.345	4.402	0	1	CIAF	
CCC1=Nc2ccccc2C[C@H](c2ccc(OC)cc2)N1C	101276051	ZGNHXZZIWUCHMG-GOSISDBHSA-N	294.398	4.364	0	1	CIAF	
CC1(C)C=C[C@@](c2ccncc2)(c2ccc(Cl)cc2)O1	169344282	LRUHCOITJWNQBS-KRWDZBQOSA-N	285.774	4.344	0	1	CIAF	
CC(=O)O[C@H]1C[C@H]2CC[C@]1(C)[C@@]2(C)CCC=C(C)C	238763545	HRFOLYMTTOKYPM-QZWWFDLISA-N	264.409	4.491	0	1	CIAF	
Cc1ncc([C@H]2CCCCN2C)c2c1[nH]c1ccccc12	238778662	MRNHNZZRLSDJTQ-MRXNPFEDSA-N	279.387	4.181	0	1	CIAF	
CSc1cccc(N=c2[nH]c(-c3ccco3)cs2)c1	473086367	HKNKWQBAHDTBRW-UHFFFAOYSA-N	288.397	4.291	0	1	CIAF	
Cc1ccc(-c2nc(-c3nc4ccccc4[nH]3)cs2)o1	587016463	LVILSKUIJRKORU-UHFFFAOYSA-N	281.340	4.255	0	1	CIAF	
CCc1[nH]c2cc(F)ccc2c1NC(=O)OC(C)(C)C	587634734	CVBDPMDWKOOYGQ-UHFFFAOYSA-N	278.327	4.216	0	1	CIAF	
Cc1ccc2[nH]c3c(c2c1)CC[C@H](NCc1ccccc1)C3	1772589493	RWURWKFGBWVGNH-INIZCTEOSA-N	290.410	4.123	0	1	CIAF	
Cc1cccc(C)c1COc1cccn2c(C)c(C)nc12	49050659	ZZHNYWHADLVCEP-UHFFFAOYSA-N	280.371	4.147	0	1	CIAF	
CC(C)OC(=O)N1c2ccccc2Oc2ccccc21	95573322	USSSANRHRXBTLY-UHFFFAOYSA-N	269.300	4.475	0	1	CIAF	
c1ccc(-c2ncc3c(n2)-c2ccccc2SC3)cc1	473151248	OOGMSGPJEAKJPU-UHFFFAOYSA-N	276.364	4.416	0	1	CIAF	
Cc1ccc(Cc2nc3ccccc3[nH]2)cc1C(F)(F)F	587095723	SBZKGGQYPPYQMA-UHFFFAOYSA-N	290.288	4.481	0	1	CIAF	
Cc1c(F)cc(-c2nc3ccc4ncccc4c3[nH]2)cc1F	587132631	GGJNPRGQDIPKGP-UHFFFAOYSA-N	295.292	4.365	0	1	CIAF	
Cc1ccc(/C=C/c2nc3c(Cl)ccnc3[nH]2)cc1F	587146392	KKFMRWRIDAXXSJ-SNAWJCMRSA-N	287.725	4.229	0	1	CIAF	
Cc1cc(C)n(-c2c(C)[nH]c3cc(Cl)c(F)cc23)n1	587632362	VJLDCJPLVBJOFB-UHFFFAOYSA-N	277.730	4.071	0	1	CIAF	
C/C(=C/c1nc2c(C)ccnc2[nH]1)C1CCCCC1	587966720	FYOWLKZHOKQHRM-BENRWUELSA-N	255.365	4.250	0	1	CIAF	
O=NC=C1N(Cc2ccccc2)C=CN1c1ccccc1	1857626640	NXMYVKUPFCEBFC-UHFFFAOYSA-N	277.327	4.045	0	1	CIAF	
COc1cccc([C@H]2CC[C@@H](c3ccccc3)O2)c1	1857760815	VQVATVPHIAZNKH-DLBZAZTESA-N	254.329	4.288	0	1	CIAF	
N=C(N)c1ccc2cc([C@@H]3C[C@@H]3c3ccccc3)ccc2c1	12503691	NQRIWXVAIWPBEM-MOPGFXCFSA-N	286.378	4.395	0	1	CIAF	
CC1(C)N=C(c2ccc(Cl)c(Cl)c2)N(O)C1(C)C	40898348	LZEIKVFTHMZGHI-UHFFFAOYSA-N	287.190	4.002	0	1	CIAF	
CC1=N[C@H](C)Cc2c(-c3ccc(C)cc3)ccc(O)c21	64454185	SBXCNEDZEVJTIL-GFCCVEGCSA-N	265.356	4.121	0	1	CIAF	
O=C(CC[C@H]1CCCNC1)c1ccccc1-c1ccccc1	73199024	WHBDIGLBPWKFTF-MRXNPFEDSA-N	293.410	4.316	0	1	CIAF	
Cc1cccc(-c2cc(NC3CCC(C)CC3)ncn2)c1	82162385	VAUPGKPNCBYTSD-UHFFFAOYSA-N	281.403	4.443	0	1	CIAF	
CNc1cc(Cl)ccc1-c1nc2cccc(C)c2[nH]1	587066541	MGRRFOICGPYTCE-UHFFFAOYSA-N	271.751	4.233	0	1	CIAF	
Cc1ccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1	587079345	CVHMFQBSBMKNSQ-OAHLLOKOSA-N	284.746	4.201	0	1	CIAF	
FC1(c2nc3cccc(Cl)c3[nH]2)CCCCC1	587131540	MSBKVUUTALOOFN-UHFFFAOYSA-N	252.720	4.345	0	1	CIAF	
CC(C)Oc1ccc2nc(C3(F)CCCCC3)[nH]c2c1	587133093	WPSYWCRLAGLCTP-UHFFFAOYSA-N	276.355	4.479	0	1	CIAF	
Cc1ccc(-c2nc3cc(Cl)cc(F)c3[nH]2)c(F)c1	587146718	UBIDPYSUPLDIRN-UHFFFAOYSA-N	278.689	4.470	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(F)cc3[nH]2)c1	587160551	DFGOAHGSSWKZAZ-OLZOCXBDSA-N	270.282	4.112	0	1	CIAF	
CC(C)[C@@H]1CCc2nc3cccc4c3c(c2CC1)CC4	587214992	HODVNNSQWRORHN-ZDUSSCGKSA-N	265.400	4.484	0	1	CIAF	
CSc1cccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587410123	LIMHGDRGBUSFAR-INIZCTEOSA-N	299.395	4.006	0	1	CIAF	
C[C@@H]1C[C@@H]1[C@@]1(C)NCCc2c(Cl)cc(Cl)cc21	963120562	KFNHSKWZKCCSAT-FDLBOYPASA-N	270.203	4.010	0	1	CIAF	
CSc1ccc([C@H]2CSc3ccccc3O2)cc1O	2356588808	IJALLMZFBYDNNH-CYBMUJFWSA-N	290.409	4.340	0	1	CIAF	
CC1(C)C[C@@H]2CC[C@]3(C)[C@@H]2[C@H](C[C@]32C=Nc3ccccc32)N1	2356605392	FIDGCGMQVINZFW-PCOHPHRISA-N	294.442	4.217	0	1	CIAF	
Cc1[nH]c2cc(Cl)ccc2c(=O)c1-c1ccccc1	64541069	WAMGJTAUNMXGNZ-UHFFFAOYSA-N	269.731	4.157	0	1	CIAF	
Cc1ccc([C@@H](O)c2nccc3c2[nH]c2ccccc23)cc1	66073798	YQQNYPGBGWCZFC-LJQANCHMSA-N	288.350	4.106	0	1	CIAF	
C[C@H]1C[C@](C)(C(=O)c2ccco2)C=C1c1ccco1	66156601	HBUOAYCERJCXHN-ZBEGNZNMSA-N	256.301	4.185	0	1	CIAF	
O=c1ccoc2ccc(OCc3cccc(Cl)c3)cc12	82149284	LZSGDYJGWAZCCM-UHFFFAOYSA-N	286.714	4.025	0	1	CIAF	
CCc1ccc2c(c1)CO[P@](=O)(Oc1ccccc1)O2	103192544	ZCYKKFUHZLULSJ-HXUWFJFHSA-N	290.255	4.345	0	1	CIAF	
Cc1ccc(-c2nc3c(C)cnc(Cl)c3[nH]2)c(F)c1	587146494	NTPSWNCDZRUIFT-UHFFFAOYSA-N	275.714	4.034	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc[nH]3)c(CC(=O)O)c2c1	587643524	GBZFJMVVYKQBRE-LLVKDONJSA-N	296.370	4.304	0	1	CIAF	
Cc1ccc(C)c([C@]2(C)NCCc3cc(C)c(F)cc32)c1	962369727	AOGBPXPTYFXBCI-IBGZPJMESA-N	283.390	4.160	0	1	CIAF	
Cc1ccccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1	1857636399	NKXJTVMUUKYFBA-UHFFFAOYSA-N	279.339	4.161	0	1	CIAF	
C[C@@H]1[C@H](c2ccc(O)cc2)O[C@H](c2ccc(O)cc2)[C@@H]1C	6488782	PIBJADPEZQHMQS-KZBLUPIWSA-N	284.355	4.183	0	1	CIAF	biogenic
CCCCOc1oc(C2=CCCN(C)C2)nc1[C@H](C)CC	29413618	KWDUACSFUKDYQO-CYBMUJFWSA-N	292.423	4.086	0	1	CIAF	
CN(C1=NCc2c([nH]c3ccccc23)S1)c1ccccc1	96938440	PYGHWUZUTIRURF-UHFFFAOYSA-N	293.395	4.266	0	1	CIAF	
Cc1ccc2[nH]c(-c3ccc(OC(F)F)cc3)nc2c1C	315043059	ZVVZQPBIQJNCRT-UHFFFAOYSA-N	288.297	4.448	0	1	CIAF	
CCOCc1ccc(-c2nc3c4c(ccc3[nH]2)CCCC4)o1	586903666	SLYAKGBYJOKNQS-UHFFFAOYSA-N	296.370	4.238	0	1	CIAF	
CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C)cc3[nH]2)c1	587051558	YHGDFYXGUYTFIW-UHFFFAOYSA-N	299.761	4.150	0	1	CIAF	
CCc1ccc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2c1	587133550	ZXDPHUGASLBOHO-UHFFFAOYSA-N	272.298	4.379	0	1	CIAF	
Cc1c(Cl)ccc2nc(CCc3ccccc3F)[nH]c12	587149826	MICDCTODKFZTCF-UHFFFAOYSA-N	288.753	4.449	0	1	CIAF	
O=NCc1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1	587191196	VGBUHCXFIQXCNU-UHFFFAOYSA-N	271.707	4.150	0	1	CIAF	
O=C1C[C@@H](C2CC3(CC3)C2)Oc2c1ccc1c2CCCC1	587524672	LUXBQUVJWPEOJL-KRWDZBQOSA-N	282.383	4.089	0	1	CIAF	
Cc1cc2[nH]c(CC3CCC(C)(C)CC3)nc2c(C)n1	587961866	ZTHPBLFXSWZHMH-UHFFFAOYSA-N	271.408	4.334	0	1	CIAF	
CO[C@@H](C)c1ccc([C@H]2NCCc3cc(C)c(F)cc32)cc1	962088851	GVKOUTWWYGPQON-ORAYPTAESA-N	299.389	4.077	0	1	CIAF	
Cc1sc2c(c1C)[C@H]1Cc3ccccc3CN1CC2	1857634558	SFKZSQYVJNQZKG-OAHLLOKOSA-N	269.413	4.020	0	1	CIAF	
CCn1ccc2ccc3[nH]c(-c4ccccc4)cc(=O)c3c21	1857749862	ROHFDSUYMCAKJU-UHFFFAOYSA-N	288.350	4.170	0	1	CIAF	
COCCCCCC[C@@H]1C[C@@H]2[C@@H]1[C@@H]1[C@@H]3[C@@H]4CC[C@@H]4[C@H]3[C@@H]21	2356439058	CTAAJYJEMMTTGX-ATTBXUMLSA-N	274.448	4.367	0	1	CIAF	
CCCCCC(=O)c1c(O)c(Cl)c(C)c(Cl)c1O	473090761	PCVSDQVOWQEFQZ-UHFFFAOYSA-N	291.174	4.476	0	1	CIAF	
Cc1c2c(nc3sc4c(c13)CCC4)-c1c(N)cccc1C2	587359089	GOZOZGOZCJSZTG-UHFFFAOYSA-N	292.407	4.247	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(C)(C)[C@H]2CC[C@]1(C)C2	587408535	OQKHQEWEVSADTC-GESALYCCSA-N	299.414	4.127	0	1	CIAF	
Cc1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1	587781045	OYBBAAKBQBBDMK-VMPITWQZSA-N	278.355	4.101	0	1	CIAF	
F[C@@H](CNC1CCc2ccccc2CC1)Cc1ccccc1	1857773379	HFDDWKASIKLXDO-LJQANCHMSA-N	297.417	4.104	0	1	CIAF	
Clc1ccc(-c2ccc(-c3ccncc3)[nH]2)cc1	27723937	XPWZPRGVSSXETH-UHFFFAOYSA-N	254.720	4.397	0	1	CIAF	
COc1ccc(/C=C\c2cc(OC)c3occc3c2)cc1O	40828414	CJJVPCGZKVXLAD-ARJAWSKDSA-N	296.322	4.326	0	1	CIAF	
CC1=NCCc2cc(Cl)c(O)cc2N1c1ccsc1	45300666	LQPRDMXBRDGPKA-UHFFFAOYSA-N	292.791	4.220	0	1	CIAF	
C(=C1\CCCN=C1c1cccnc1)\c1cc2ccccc2[nH]1	53298688	MAMBXCLWJIAZJM-NTCAYCPXSA-N	287.366	4.229	0	1	CIAF	
Nc1nccc2ccc(NCc3cccc(Cl)c3)cc12	66166422	WJWHKTTXFLPJFL-UHFFFAOYSA-N	283.762	4.083	0	1	CIAF	
Cc1ccc(SCc2nc3cncc(C)c3[nH]2)c(C)c1	586964722	KSWRTMNWSKLCAA-UHFFFAOYSA-N	283.400	4.175	0	1	CIAF	
Fc1ccccc1CCc1nc2ccc3c(c2[nH]1)CCCC3	587148704	FAMYFOGMWRSTKO-UHFFFAOYSA-N	294.373	4.366	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC(C)(C)C[C@@H]1C)O2	587406586	SPOVAPXQWBWHQZ-KPZWWZAWSA-N	287.403	4.127	0	1	CIAF	
CCC[C@H](c1nc2cc(OC)c(C)cc2[nH]1)C(C)C	587955428	OWMUSYLTKZLZNF-LBPRGKRZSA-N	260.381	4.420	0	1	CIAF	
C[C@]1(O)CCC[C@@]2(C)[C@H]3C[C@@H]4[C@@H]5C[C@@]3(CC[C@@H]12)C[C@@]54C	2356442489	DSKJATCRBUVYGA-KCASJNGSSA-N	274.448	4.390	0	1	CIAF	
COc1ccc(-c2sc3cc(OC)ccc3c2C=O)cc1	13782184	FHEMIZVABMWANQ-UHFFFAOYSA-N	298.363	4.398	0	1	CIAF	
CCc1cc(Cl)ccc1Oc1cc(C)ncc1CNC	29046359	JEYCKWDBZTXTRQ-UHFFFAOYSA-N	290.794	4.118	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2c(ccc(O)c2Cl)C1	29346353	AJXGFHBBSOZSFY-ZDUSSCGKSA-N	281.827	4.025	0	1	CIAF	
Cc1cc(/C=C/c2cc(F)cc(F)c2)cc(C)c1O	29552832	AJXIEBAJZFRCGD-ONEGZZNKSA-N	260.283	4.458	0	1	CIAF	
CCOc1c(Cl)cc2c3cc[nH]cc-3nc2c1Cl	100833755	BPMGVAZIHDNZRC-UHFFFAOYSA-N	281.142	4.373	0	1	CIAF	
Cc1cc2nc(-c3sc(C4CC4)nc3C)[nH]c2cc1C	587012661	QSIRDVWCEOIBMV-UHFFFAOYSA-N	283.400	4.489	0	1	CIAF	
Fc1cnc2[nH]c(-c3cccc(-c4ccsc4)c3)nc2c1	587026595	VUFLPWQAODCCJL-UHFFFAOYSA-N	295.342	4.493	0	1	CIAF	
Cc1ccc(C)c2[nH]c(-c3cc(S)ccc3F)nc12	587142999	RWMLZSNTURUNCH-UHFFFAOYSA-N	272.348	4.275	0	1	CIAF	
Cc1cccc(-c2cc3c4c(cccc4n2)CC3)c1F	587210106	FLXIYTHEDIQTRJ-UHFFFAOYSA-N	263.315	4.448	0	1	CIAF	
Cc1nc2cccc3c2c(c1Cc1ccc(F)cc1)CC3	587214010	UXSJJGDAUYMNCU-UHFFFAOYSA-N	277.342	4.372	0	1	CIAF	
CC(C)(C)[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4	587214989	HLTLLOFSUNXNPH-CYBMUJFWSA-N	265.400	4.484	0	1	CIAF	
CCCC/C=C\c1nc2ccc3ncccc3c2[nH]1	587966488	UZJGZCVBZZAQCQ-YVMONPNESA-N	251.333	4.315	0	1	CIAF	
O=C1OCc2cc(-c3ccc(-c4ccncc4)s3)ccc21	653717499	ZXWNSNDAIYJWIF-UHFFFAOYSA-N	293.347	4.148	0	1	CIAF	
CC(=O)O[C@@H]1C=C(C)[C@H]2CC(=C(C)C)C[C@@H]2[C@@H](C)C1	3875812	UAVFEMBKDRODDE-WBQNTZJQSA-N	262.393	4.267	0	1	CIAF	in-man
CC[C@@]12C=CCN(CCc3c([nH]c4ccccc34)C=C1)C2	6371577	MSGYVJRBNLKUPF-LJQANCHMSA-N	278.399	4.005	0	1	CIAF	
Cc1sc(C)c2c1CCCc1cnn(C(C)C)c1-2	13537779	FAVKTDKFWYKPGA-UHFFFAOYSA-N	260.406	4.298	0	1	CIAF	
c1ccc(N2N=N[C@@H]3[C@@H]4C[C@@H]([C@H]5c6ccccc6[C@@H]54)[C@H]32)cc1	17193638	UKTVKFFIDCNWLV-RWLNFDPSSA-N	287.366	4.142	0	1	CIAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(O)C/C(=C\CO)CC[C@H]21	28968308	ZIICDLKDQMCXQX-AQHXPTTCSA-N	292.463	4.063	0	1	CIAF	
CC(C)c1ccc(COC(=O)c2ccccc2)cc1	40975794	OQURVZTUQABOQM-UHFFFAOYSA-N	254.329	4.167	0	1	CIAF	
CCc1cc(-c2sc(-c3cccs3)nc2C)n[nH]1	49068482	DRJWBFAVPFDDFF-UHFFFAOYSA-N	275.402	4.133	0	1	CIAF	
Oc1ccc(CCCC2=NO[C@@H](Cc3ccccc3)C2)cc1	49088066	AEBHOABQJIMQRB-IBGZPJMESA-N	295.382	4.103	0	1	CIAF	
Oc1cccc(-c2ccnc(-c3cccs3)c2)c1	49125521	BSSFRDBTJOKTRA-UHFFFAOYSA-N	253.326	4.183	0	1	CIAF	
Cc1ccc(C(=O)n2c3ccccc3c3ccncc32)cc1	66157227	FVFDQLDLHVKRNV-UHFFFAOYSA-N	286.334	4.186	0	1	CIAF	
Fc1ccc(C2=NO[C@@H]3CCCC[C@@H]23)cc1C(F)(F)F	95574952	DAJKCHRFTLWSQQ-BXKDBHETSA-N	287.256	4.138	0	1	CIAF	
COc1nc(-c2ccc(OC(C)C)cc2)nc2ccccc12	95771641	RXPIWJFNAKRIFG-UHFFFAOYSA-N	294.354	4.093	0	1	CIAF	
CCC(=O)[C@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@@H]2CC[C@@H]1N2C	115776122	BVSOMKYAWFJCTH-DMUMMCEESA-N	299.458	4.355	0	1	CIAF	
CCCc1ccc2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	144699779	APGNVFMRQZRBHX-INIZCTEOSA-N	292.300	4.418	0	1	CIAF	
c1ccc2c(c1)[C@@H]1[C@H]3CCCC[C@H]3[C@H]2[C@@H]2CCCCN12	169328990	QEJMRCZGZHIZSC-VINWQNLFSA-N	267.416	4.499	0	1	CIAF	
COC(OC)c1ccc(-c2ccc(O)cc2)c2c1[C@H](C)CC2	238735649	VZMQYWJEHNEELI-GFCCVEGCSA-N	298.382	4.400	0	1	CIAF	
CCCC(Br)(CCC)c1nc2cccnc2[nH]1	586970177	BAFZCAZYNFYPCB-UHFFFAOYSA-N	296.212	4.148	0	1	CIAF	
Cc1cccc2nc(CNc3ccccc3Cl)[nH]c12	587062228	OLZIAYQKSQDEFZ-UHFFFAOYSA-N	271.751	4.137	0	1	CIAF	
Fc1ccc(-c2cc3c4c(cccc4n2)CC3)c(F)c1F	587210024	AZBSMPZHXRHILO-UHFFFAOYSA-N	285.268	4.418	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]12CCCc1[nH]ccc12	963232099	CKFTYYIMJWNLGR-MGPUTAFESA-N	294.442	4.251	0	1	CIAF	
O=C1OC2(CCCCC2)C(Oc2ccc(Cl)cc2)=C1F	1864397	PSDJXCGOTORASO-UHFFFAOYSA-N	296.725	4.160	0	1	CIAF	
CC1(C)C[C@@H]1c1cc2cc3ccoc3cc2oc1=O	5762429	IXLICOBIKMGSAV-GFCCVEGCSA-N	254.285	4.053	0	1	CIAF	biogenic
S=C(NC1CCCCC1)Oc1ccc2ccccc2c1	13520686	UGYGEOMPPBHVCL-UHFFFAOYSA-N	285.412	4.426	0	1	CIAF	
C[C@]12CCc3c(ccc4ccccc34)[C@@H]1CCC2=O	13549128	XUNFPAVKTPWZCR-WMZOPIPTSA-N	250.341	4.239	0	1	CIAF	
CCCCN1CC[C@@H]2c3ccccc3CCC[C@@H]2C1	34742151	DZLIMMKPSQDNFZ-AEFFLSMTSA-N	257.421	4.229	0	1	CIAF	
CNC[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccc2ccccc2c1	100989372	PORDAYLSLHLTRQ-GDAAHCPNSA-N	265.400	4.189	0	1	CIAF	
C[C@H](NC(=O)c1ccc(F)cc1Cl)[C@@H]1C[C@@H]2CC[C@@H]1C2	101940251	DUIZBZJEUSQOSX-OXIWPEFWSA-N	295.785	4.034	0	1	CIAF	
CCCc1c(-c2ccccn2)nc2cccc3c2c1CC3	587211531	GOQVMLNHARFWTO-UHFFFAOYSA-N	274.367	4.348	0	1	CIAF	
c1ccc(C[C@@H]2Cc3nc4cccc5c4c(c32)CC5)cc1	587214904	FNVIQNLBPZGFSR-OAHLLOKOSA-N	271.363	4.216	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](CCC1CCCCC1)O2	587407280	ZGYVLKMPWXSFKF-AWEZNQCLSA-N	287.403	4.272	0	1	CIAF	
COc1cccc([C@H](C)Cc2nc3cc(C)cc(F)c3[nH]2)c1	587931980	QDFOOGQHMGDISQ-GFCCVEGCSA-N	298.361	4.365	0	1	CIAF	
CCC[C@H](c1nc2ccnc(Br)c2[nH]1)C(C)C	587955563	PZESFDOSACAPPC-VIFPVBQESA-N	296.212	4.260	0	1	CIAF	
O=C(NCc1cccs1)c1csc2c1CCCCC2	4035859	FAHGUATXASIQOI-UHFFFAOYSA-N	291.441	4.009	0	3	CIAF	
Cc1sc(N)c(C(=O)c2cccc3ccccc23)c1C	13493359	GWTJIGSZBDKCRM-UHFFFAOYSA-N	281.380	4.331	0	1	CIAF	
c1ccc(Cc2ccccc2OCCN2CCCCC2)cc1	13581624	QKRCVHKKBOUVNT-UHFFFAOYSA-N	295.426	4.142	0	1	CIAF	in-vivo
CC(C)=CCc1c2occc2cc2ccc(=O)oc12	14719013	QDZRRYXCAAHVGW-UHFFFAOYSA-N	254.285	4.048	0	1	CIAF	
CN1CCC2(CC1)S[C@@H](c1ccccc1)c1ccccc12	27869775	GOJJDUYHEGTUHK-SFHVURJKSA-N	295.451	4.444	0	1	CIAF	
CC1(C)N[C@@H]2Cc3c([nH]c4ccccc34)C=C3C=C[C@H]1C[C@@H]32	34226712	LRDPFMBNODYLKQ-ZUEVXXBESA-N	290.410	4.050	0	1	CIAF	
CNc1nccc(-c2sc3ccc(Cl)cc3c2C)n1	49052196	MRCIKHKLONOPCA-UHFFFAOYSA-N	289.791	4.362	0	1	CIAF	
O=c1cc(-c2cccc(Cl)c2)c2ccccc2o1	145724344	DQHVWWDMYNWAPJ-UHFFFAOYSA-N	256.688	4.113	0	1	CIAF	
Cc1cccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc12	587083905	BVIIFKFZTSDJTE-UHFFFAOYSA-N	278.142	4.240	0	1	CIAF	
Cc1cncc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c12	587085338	PJNZRGQWSQWOGT-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
Cc1cc(F)c2nc(-c3ccc(OC(F)F)cc3)[nH]c2c1	587130011	CAEHZHRPVFETHG-UHFFFAOYSA-N	292.260	4.279	0	1	CIAF	
O=C(CCCCCc1ccccc1)c1nc2ccncc2o1	653768497	VRCUUISOPVQNAF-UHFFFAOYSA-N	294.354	4.209	0	1	CIAF	
Fc1ccc(CN2CCCc3[nH]c4ccccc4c3C2)cc1	1857569975	ZGLSXJODTCLVQR-UHFFFAOYSA-N	294.373	4.255	0	1	CIAF	
C[C@H](Cc1ccccc1Sc1ccccc1)N(C)C	346486	YFCHMEKCUKTZHE-CQSZACIVSA-N	271.429	4.330	0	3	CIAF	
CCCc1ccc(OCc2ccccc2)c(OC)c1	3175590	QTUZIPZAPPPERU-UHFFFAOYSA-N	256.345	4.227	0	1	CIAF	
CCCCc1nc(Cc2c[nH]cn2)c(CCCC)s1	13802727	BIWVCWOYRWERAP-UHFFFAOYSA-N	277.437	4.142	0	1	CIAF	
c1nc(CCCOc2ccc(C3CCCC3)cc2)c[nH]1	27316875	DLZMYDLFLWASFP-UHFFFAOYSA-N	270.376	4.079	0	1	CIAF	
c1ccc(-c2nn(-c3ccccc3)c3c2CCC3)cc1	27658031	BOSZYMVYZMPZSQ-UHFFFAOYSA-N	260.340	4.028	0	1	CIAF	
C[C@@H](C(=O)OCCC1CCCCC1)c1ccccc1	27879691	FUOWMDVMTFABKS-CQSZACIVSA-N	260.377	4.304	0	1	CIAF	
CC(=O)Nc1cccc(-c2ccc3cc(O)ccc3c2)c1	29056061	MQSBQNRIYYQWCL-UHFFFAOYSA-N	277.323	4.171	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2ccc(OC)cc2[C@@H]1C	29485700	QQAQPTWOTKOLFI-KBXCAEBGSA-N	275.436	4.236	0	1	CIAF	
COc1ccc(-c2ccc(C)cc2)c2c1C(C)=N[C@H](C)C2	64454028	XRPBLAFDKOFUEG-CYBMUJFWSA-N	279.383	4.424	0	1	CIAF	
CC(C)CN[C@@H](c1ccc(Cl)cc1)c1cccnc1	72101044	BCDKOTJGMDLFRB-INIZCTEOSA-N	274.795	4.070	0	1	CIAF	
Clc1cc2nc(/C=C/c3ccsc3)[nH]c2c(Cl)n1	587025686	MOMZDTNOMNFCQN-OWOJBTEDSA-N	296.182	4.497	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3cc(Cl)cnc3[nH]2)c1	587161384	NFNFNVPDABNMNA-NWDGAFQWSA-N	287.725	4.022	0	1	CIAF	
CCc1ccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2c1	587175694	YOYRJGHGZXEJNX-UHFFFAOYSA-N	293.345	4.337	0	1	CIAF	
COc1ccccc1-c1nnc(Nc2ccc(C)cc2)s1	653730367	ZEXYHUHGUONBNF-UHFFFAOYSA-N	297.383	4.266	0	1	CIAF	
CCc1ccsc1CN[C@@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C	1857632546	JNFUIIZXCGYMKB-REBRKWNGSA-N	277.477	4.471	0	1	CIAF	
C[C@@]12CCO[C@@H]1C1=CC[C@H]3[C@](C)(O)CCC[C@]3(C)[C@H]1CC2	1911575426	FWTKVIBNWCLLSZ-DOQFWFFUSA-N	290.447	4.079	0	1	CIAF	
CC(=O)OCCC=Cc1ccc(-c2cccs2)s1	2356762548	DTYUAGHVZBILLV-UHFFFAOYSA-N	278.398	4.443	0	1	CIAF	
COc1cc2c(cc1Cl)C(=O)C[C@@H](c1ccccc1)O2	2356768504	PYPPLLIWZBNXMB-AWEZNQCLSA-N	288.730	4.055	0	1	CIAF	
CC(C)(C)CC(C)(C)N1Sc2ccccc2[S@@]1=O	5885249	ULJNUCYGCMGYTC-GOSISDBHSA-N	283.462	4.247	0	1	CIAF	
CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CCCF)C1	13579495	RAQYOHMORIPGGL-DZGCQCFKSA-N	269.791	4.125	0	1	CIAF	
Cc1ccc(Cn2c(O)c(N=O)c3ccccc32)cc1	13597510	GXRVRQQUGMJOES-UHFFFAOYSA-N	266.300	4.102	0	1	CIAF	
c1ccc(CC[C@H]2CC[C@H](CCc3ccccc3)N2)cc1	33706633	PUDQCLXRJFKADI-PMACEKPBSA-N	279.427	4.373	0	1	CIAF	
CCCCCOc1ccc2c(c1)Cc1ccccc1[C@H]2CN	40938209	KHRULRPXLWORPF-HXUWFJFHSA-N	295.426	4.250	0	1	CIAF	
COC(=O)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1	53229732	BFHYFMWYMUJOKE-UHFFFAOYSA-N	281.355	4.405	0	1	CIAF	
C[C@@H](N)C1(c2ccc(OC(F)(F)F)cc2)CCCCC1	66112422	VRVDHYBVMARMIQ-LLVKDONJSA-N	287.325	4.134	0	1	CIAF	
O=C(c1coc2ccccc12)C1(c2ccc(F)cc2)CC1	587281023	PVFKKMRDVQIZEG-UHFFFAOYSA-N	280.298	4.486	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCC3(CCCC3)CC1)O2	587409005	SRQKQSWOJZFJIC-UHFFFAOYSA-N	299.414	4.416	0	1	CIAF	
CCC(CC)(CC)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587445538	KVZGSLWGXNKANP-CXAGYDPISA-N	288.387	4.028	0	1	CIAF	
Cc1cccc(OCc2nc3ccc(F)c(C)c3[nH]2)c1C	587564538	VQIMWRWNIHKGFD-UHFFFAOYSA-N	284.334	4.206	0	1	CIAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)C2(C[C@H]3CC[C@@H](C3)C2)N1	962945732	KFVSXIRKCJRDGC-SOUVJXGZSA-N	294.442	4.498	0	1	CIAF	
Oc1ccc2cc(-c3ccc(O)c(F)c3)sc2c1	13472831	REONGODOQFAVDH-UHFFFAOYSA-N	260.289	4.119	0	1	CIAF	
O=C(NC1CCCCC1)OCCCCCc1ccccc1	13520722	IGGTVXYIQRVVOP-UHFFFAOYSA-N	289.419	4.458	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2cccc3ccsc23)C1	38264941	CFUHORQJAJFNTA-QGZVFWFLSA-N	279.408	4.479	0	1	CIAF	
Cc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)O2)cc1	40937839	QYNIUORIYZLHMU-HNNXBMFYSA-N	273.719	4.056	0	1	CIAF	
CNc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1	45373272	WZXFOAZZXYPSMA-UHFFFAOYSA-N	294.379	4.083	0	1	CIAF	in-vitro
CSc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1	49803548	BUVHOWGFXDLNQI-NTCAYCPXSA-N	294.423	4.470	0	1	CIAF	
Oc1ccc(-c2ccc3c(O)cccc3c2)c(F)c1	73196542	ZNZGPFWQDDQBEJ-UHFFFAOYSA-N	254.260	4.057	0	1	CIAF	
COc1ccccc1Oc1ccnc2ccsc12	96937300	VNPAJRIGTNQSFX-UHFFFAOYSA-N	257.314	4.097	0	1	CIAF	
Nc1nc2cc3ccccc3c-2c(Nc2ccc(F)cc2)[nH]1	169727975	ONDZJVAERAZMNQ-UHFFFAOYSA-N	292.317	4.133	0	1	CIAF	
Fc1cncc(-c2nc3ccc(Cl)cn3c2C2CC2)c1	221923712	ODVLRXDJILWJNY-UHFFFAOYSA-N	287.725	4.066	0	1	CIAF	
Cc1cc(C)c2[nH]c([C@](F)(Cl)C(F)(F)F)nc2c1	587090175	MYMRCDAPOYLJNL-SNVBAGLBSA-N	280.652	4.103	0	1	CIAF	
Cc1ccc(/C=C/c2nc3cc(Cl)cnc3[nH]2)cc1F	587146756	VIZDMLVSNWAJTC-SNAWJCMRSA-N	287.725	4.229	0	1	CIAF	
Clc1cccc2nc(COC/C=C/c3ccccc3)[nH]c12	587780552	CHTVWPLVWBSFCP-VMPITWQZSA-N	298.773	4.446	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@H]1c1occc1C	963238992	INVMIUCYTCGFIB-WMLDXEAASA-N	269.388	4.334	0	1	CIAF	
Cc1ccc(-c2cnc([C@@H](O)c3cc(C)cc(C)c3)[nH]2)cc1	96170681	JUIKVGJBEZPOGR-SFHVURJKSA-N	292.382	4.084	0	3	CIAF	
Cn1ccc2c(N3CCCCCC3)cc3c(c21)[C@H]1CC[C@H]3O1	102872110	CZCFRFCDLWGKMU-IAGOWNOFSA-N	296.414	4.465	0	3	CIAF	
CCn1c(-c2ccc(O)cc2)c(C)c2ccc(O)cc21	3815444	NZOXLJHRDLTJCP-UHFFFAOYSA-N	267.328	4.048	0	1	CIAF	
CN(C)[C@H]1C[C@@H](c2ccc(F)cc2)c2ccc(F)cc21	29481328	JOESEFFNJUCYQM-RDJZCZTQSA-N	273.326	4.103	0	1	CIAF	
O=C(CC(=O)c1ccc(F)cc1F)c1ccc(Cl)cc1	103223611	WWHRLIBAEQPPKQ-UHFFFAOYSA-N	294.684	4.074	0	1	CIAF	
Cc1[nH]c2ccccc2c1[C@@H](O)c1ccccc1Cl	103244922	WJKAQKGFTKOYBL-INIZCTEOSA-N	271.747	4.211	0	1	CIAF	
COc1ccc([C@@H]2Nc3ccccc3[C@@H]3CCCO[C@H]32)cc1	221595278	OPSHEGFUISGCGA-YTQUADARSA-N	295.382	4.125	0	1	CIAF	
C[C@@H]1CCc2sc(-c3nc4cc(O)ccc4[nH]3)cc2C1	587034188	QOIRGAIICHIYPD-SECBINFHSA-N	284.384	4.122	0	1	CIAF	
Nc1cc(-c2nc3cc(Cl)cnc3[nH]2)c2ccccc2c1	587252527	YRXZARIPUMNDKL-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H](CC(C)(C)C)CC2=O	587487589	FPENMWUHQAIXPE-NSHDSACASA-N	276.376	4.115	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](C)(C1CCCC1)CC2=O	587489845	PYWXCJUCYNBROB-SFHVURJKSA-N	288.387	4.259	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C(C)C)c(-n3cncn3)c2c1	587643242	SGEMEJUVCOOHLK-GFCCVEGCSA-N	282.391	4.386	0	1	CIAF	
COc1ccc(-c2nc3cc(C)c(C)cc3[nH]2)c(OC)c1C	587787664	NQKVGWJTQMNLNW-UHFFFAOYSA-N	296.370	4.172	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2c(C)ccnc2[nH]1	587952923	YAPRKKIECBCILD-XBFCOCLRSA-N	287.407	4.313	0	1	CIAF	
Cc1ccccc1/C=C/CN(C)Cc1ccc2c(c1)CCO2	1772584568	UWLTZUXDAOXSPI-VMPITWQZSA-N	293.410	4.075	0	1	CIAF	
CCCCN1C(S)=NC[C@@H]1Cc1cccc2ccccc12	15952284	MXULDCVAFRNXIE-INIZCTEOSA-N	298.455	4.152	0	3	CIAF	
c1ccc2c(c1)Oc1ccccc1C2NC[C@@H]1CCCCO1	28230133	BMONASLEGFNPMR-AWEZNQCLSA-N	295.382	4.040	0	1	CIAF	
Cc1cc2c(s1)CN(C)C[C@H]2c1ccc(Cl)cc1	38157561	ONJZZJUKFLMXPJ-AWEZNQCLSA-N	277.820	4.287	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC(F)(F)[C@H]1N2C	137510499	ZYGIBURKMBXCNI-QXSJWSMHSA-N	297.364	4.437	0	1	CIAF	
Clc1ccc(CN[C@@H]2C[C@H]3C[C@H]4C[C@@H](C3)[C@@H]2C4)cc1	299848383	DPBZOGMGEZSNPW-CUINURIISA-N	275.823	4.254	0	1	CIAF	
CC[C@H]1OCCC[C@@H]1c1nc2ccc(OC(C)C)cc2[nH]1	586912320	NWZKZPDLEAXEGO-XJKSGUPXSA-N	288.391	4.023	0	1	CIAF	
Clc1nccc2nc([C@H]3Cc4ccccc4S3)[nH]c12	587041492	CKEVRDPSJLUVQV-LLVKDONJSA-N	287.775	4.001	0	1	CIAF	
CO[C@@H](c1ccccc1)c1cc2c3c(cccc3n1)CC2	587212287	RUSWIFTXAUZZDD-IBGZPJMESA-N	275.351	4.069	0	1	CIAF	
CC(=O)Oc1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12	587635102	ZYQIYXZNXGASPU-UHFFFAOYSA-N	287.265	4.038	0	1	CIAF	
Cc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2cc1F	587960431	LPEYARFETJDKQP-KBPBESRZSA-N	280.346	4.357	0	1	CIAF	
COc1ccc(N(c2ncnc3occ(C)c23)C(C)C)cc1	1857767290	WXUQFXPVDDHAIZ-UHFFFAOYSA-N	297.358	4.086	0	1	CIAF	
CCC1=N[C@H](c2ccccc2)c2ccccc2CN1C	13600196	WXIRADDCDHBYHR-GOSISDBHSA-N	264.372	4.030	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2cccc(OC)c2[C@H]1C	26255501	HVMJOCQDRCRUSG-GOEBONIOSA-N	275.436	4.236	0	1	CIAF	
CC(C)(C)c1ccc([C@@H]2C[C@H](O)CC[C@H]2CCCO)cc1	29123952	AEJNGEAONJHCIK-ZTFGCOKTSA-N	290.447	4.001	0	1	CIAF	
COc1cccc([C@H]2CCCN(CCc3ccccc3)C2)c1	29243050	DPTMYDXTKXDHJN-IBGZPJMESA-N	295.426	4.117	0	1	CIAF	
CCC[C@@H](C)Nc1nccc2[nH]c3ccccc3c12	40429979	KGEYNLYMGMIPGL-LLVKDONJSA-N	253.349	4.317	0	1	CIAF	
CC(=O)O[C@@H]1C[C@H]2C(C)=CC[C@H](C(C)C)[C@H]2C=C1C	59204075	FQGGURIZYRSKFD-YYIAUSFCSA-N	262.393	4.123	0	1	CIAF	
CCC[C@H](N=O)c1ccc(OCCCc2cnc[nH]2)cc1	169716537	IHBXUWBAUANWPO-INIZCTEOSA-N	287.363	4.029	0	1	CIAF	
CC[C@@H](NC(=O)NCCCc1ccccc1)c1ccccc1	513896390	XCEHAZIIZAWEGH-GOSISDBHSA-N	296.414	4.070	0	1	CIAF	
C[C@H]1Cc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O	587206296	CEHJXCHHFCSBEW-LLVKDONJSA-N	285.346	4.181	0	1	CIAF	
Cc1cc(F)c2[nH]c(COc3cccc(C)c3C)nc2c1	587564215	OUERJMWFEZQYGV-UHFFFAOYSA-N	284.334	4.206	0	1	CIAF	
COc1ccccc1[C@]1(C)C[C@H]1c1nc2ccc(F)cc2[nH]1	587931217	RIDNOYQTABPYFE-UGSOOPFHSA-N	296.345	4.156	0	1	CIAF	
Clc1cc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2cn1	587951779	QSXLKMFJROILQQ-UHFFFAOYSA-N	299.761	4.210	0	1	CIAF	
CN(C)c1ccc2ncc(C3CCCCC3)cc2c1	653871779	WDHDGPOJDFDNOH-UHFFFAOYSA-N	254.377	4.349	0	1	CIAF	
Cc1cc([C@@]2(C)NCCc3cccc(Cl)c32)c(C)s1	963390427	JIYDPRUQWJGZDU-MRXNPFEDSA-N	291.847	4.428	0	1	CIAF	
C[C@@H](Cc1ccccc1)C1=Cc2ccccc2OC1	1772621865	CMOKNGXEDMWLFX-AWEZNQCLSA-N	250.341	4.341	0	1	CIAF	
CC(C)(C)C(=O)C(Cc1ccccc1)C(=O)C(C)(C)C	5500921	IAHANHRTTIVESK-UHFFFAOYSA-N	274.404	4.076	0	1	CIAF	
Clc1ccc(C2=NO[C@@H](C3CCCCC3)C2)cc1	5808532	FHRULMOUJPPDEJ-OAHLLOKOSA-N	263.768	4.413	0	1	CIAF	
CC(C)=CCOc1cccc(Nc2nccs2)c1	28569301	GJDHBTSOLNZCMP-UHFFFAOYSA-N	260.362	4.232	0	1	CIAF	
Cc1ccc(CNc2nc(-c3ccncc3)cs2)cc1	45245617	AQOWQZZUHABZPZ-UHFFFAOYSA-N	281.384	4.126	0	1	CIAF	
c1ccc2c(c1)ccc1nc(-c3ccc4nc[nH]c4c3)[nH]c12	66066630	YSRQGJQYQGJQHR-UHFFFAOYSA-N	284.322	4.259	0	1	CIAF	
O=C1CC(=O)CC(c2ccccc2Oc2ccc(F)cc2)C1	102930393	AQRQHOBJRYMDLU-UHFFFAOYSA-N	298.313	4.024	0	1	CIAF	
Fc1ccc2c(c1)[C@H]1[C@H]3CCC[C@H]3[C@H]2N2CCCC[C@@H]12	195176423	NIHCLZDTSYUNDM-KISNFGTJSA-N	271.379	4.248	0	1	CIAF	
CCCCN(Cc1ccccc1)[C@H]1CC2=C(C1)C[C@H](O)CC2	221703063	OXZNZRAYAJVWJU-VQTJNVASSA-N	299.458	4.293	0	1	CIAF	
Cc1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586883172	IKFNCDZPHVUCRA-NUXNZHGMSA-N	266.388	4.339	0	1	CIAF	
CCc1c(-c2ccc(N)cc2)[nH]c2cc(F)ccc12	587634886	ASNWQJYIFMJHPY-UHFFFAOYSA-N	254.308	4.119	0	1	CIAF	
Cc1cc(F)c2[nH]c(COC/C=C/c3ccccc3)nc2c1	587780810	JDYQIUIPQVEXOX-VMPITWQZSA-N	296.345	4.240	0	1	CIAF	
Cc1nc(Nc2cncc3ccccc23)c(C)c(C)c1O	1857654765	HHXZOFCFAMQXQA-UHFFFAOYSA-N	279.343	4.004	0	1	CIAF	
C[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@H]12	2562706	UDTLPVXKKHGQBG-CABLIKTCSA-N	272.432	4.476	0	1	CIAF	
CCCC/C=C/CSc1ccccc1OC(C)=O	2578123	PATGJLPVLHHXBZ-RMKNXTFCSA-N	264.390	4.450	0	1	CIAF	
COc1cc2cc(/C=C/c3ccccc3)cnc2cc1OC	3834019	NQVBNOPSVRCGSI-CMDGGOBGSA-N	291.350	4.422	0	1	CIAF	in-vivo
C[C@@H](Oc1ccccc1-c1ccccc1)C1=NCCS1	13585617	LTDPDISPKAJTKJ-CYBMUJFWSA-N	283.396	4.266	0	1	CIAF	
Cc1ccc(O)c2[nH]c(Cc3ccc4ccccc4c3)nc12	26295780	AHNLNIQOFDOXRB-UHFFFAOYSA-N	288.350	4.321	0	1	CIAF	
COc1cccc(Nc2nccc(-c3sccc3C)n2)c1	26651734	ZDAHYYAIVHARGJ-UHFFFAOYSA-N	297.383	4.266	0	1	CIAF	
CCSC(=S)S[C@H](C)C(=O)c1ccccc1	28710013	RNOPIZBRDCIWGY-SECBINFHSA-N	270.444	4.029	0	1	CIAF	
C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1	34148384	UPMQRSIZLKLPLH-ZDUSSCGKSA-N	266.319	4.299	0	1	CIAF	
CC(C)C1=C[C@H]2Cc3nc4ccccc4c(N)c3[C@H](C1)C2	100833278	VBKFLODLBRKVOX-OCCSQVGLSA-N	278.399	4.449	0	1	CIAF	
O=C(O)/C=C1\c2ccccc2C[C@@H]1Cc1ccc(Cl)cc1	101822849	UWSMWVUIAMBMPV-FMNVXAMXSA-N	298.769	4.223	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1	586893896	ZMOMYTLZJWNEEP-INWYIAFRSA-N	270.163	4.168	0	1	CIAF	
COc1cc2nc(-c3coc4cc(F)ccc34)[nH]c2cc1C	587175508	SZQWFSXWHQYPGH-UHFFFAOYSA-N	296.301	4.432	0	1	CIAF	
Nc1cc2c(cc1Cl)Cc1c-2nc2cccc3c2c1CC3	587208802	AUBPOCWPUVGVLF-UHFFFAOYSA-N	292.769	4.140	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C[C@H](C)c1ccccc1)O2	587405311	KJOTZCFSVUBGSA-ZFWWWQNUSA-N	295.382	4.105	0	1	CIAF	
Fc1cc2c(S)c(C(F)(F)F)[nH]c2cc1Cl	587629929	NXZXIXLEVPQRRJ-UHFFFAOYSA-N	269.650	4.268	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2cc(F)c(F)cc2[nH]1	587954831	GKZHKRWBRIUXSZ-UHFFFAOYSA-N	286.325	4.475	0	1	CIAF	
Cc1ccc2nc(N[C@H](C)c3cccc(Cl)c3)[nH]c2n1	1772642136	UKSIGDHAIIQIRT-SNVBAGLBSA-N	286.766	4.093	0	1	CIAF	
CCCCCC=CCCC(=O)CCCCCCO	2356674429	HVUVWFDIXGAFRS-UHFFFAOYSA-N	254.414	4.415	0	1	CIAF	
Cc1cc(/C=C/c2c(F)cccc2F)cc(C)c1O	29552829	ZRVKPJCRRHYVKB-VOTSOKGWSA-N	260.283	4.458	0	1	CIAF	
C/C=C1/CN2[C@H]3C[C@@H]1[C@@H](C)[C@@H]2Cc1c3[nH]c2ccccc12	71789095	IYHCUPNFCQEQJQ-NDFCTVCRSA-N	278.399	4.052	0	1	CIAF	in-vitro
Oc1cc(Cl)ccc1Oc1ccc2ncccc2c1	95601773	BLKYBODYUBXWOM-UHFFFAOYSA-N	271.703	4.386	0	1	CIAF	
C/C(=C\c1nc2cc(F)cnc2[nH]1)C1CCCCC1	587967424	JVCPUCVYDYCKOG-JXMROGBWSA-N	259.328	4.081	0	1	CIAF	
CC/C(=C\c1nc2nc(Cl)c[nH]c-2n1)c1ccc(C)cc1	587967642	PWQRSIXOMLDMSV-DHZHZOJOSA-N	298.777	4.217	0	1	CIAF	
O[C@H](Cn1c2ccccc2c2cccnc21)C1CCCCC1	653712770	FONGYHWATRQKFH-GOSISDBHSA-N	294.398	4.131	0	1	CIAF	
CCCC[C@@H](c1ccccc1)S(=O)(=O)C(C)(C)C	230515217	QSIWYGQIPCVDQR-AWEZNQCLSA-N	268.422	4.131	0	3	CIAF	
Cc1ccc([C@@H](O)c2nc3c(cc2C)CCCCC3)cc1	6333	KLGYQZZTJRHYIN-LJQANCHMSA-N	281.399	4.049	0	1	CIAF	investigational
Fc1ccc(F)c(-c2cc(-c3ccccc3)[nH]n2)c1	96906725	XTGLIEQUDOGIQY-UHFFFAOYSA-N	256.255	4.022	0	1	CIAF	
CCCOCCCCCCCCCCCC(=O)O	96907388	IWWUWMOSSXPMBA-UHFFFAOYSA-N	258.402	4.399	0	1	CIAF	
CN1CCC(c2ccc(Cc3ccccc3)cc2)CC1	169321484	HCQZVIQOIQSXKB-UHFFFAOYSA-N	265.400	4.087	0	1	CIAF	
Cc1ccc2nc(-c3cccc4c3OCC4(C)C)[nH]c2c1	586911581	IZHNWNCSRZJERG-UHFFFAOYSA-N	278.355	4.208	0	1	CIAF	
CCC(CC)(CC)[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587404229	CSAROGUDKONTCV-OAHLLOKOSA-N	275.392	4.127	0	1	CIAF	
CC1=CC[C@@H](C[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)C1(C)C	587407143	XPRLLZQWSJMMOS-UONOGXRCSA-N	299.414	4.294	0	1	CIAF	
Cc1cc(C)cc(OCc2nc3ccc(F)c(F)c3[nH]2)c1	587565089	VAVSZPYDNCWTHP-UHFFFAOYSA-N	288.297	4.037	0	1	CIAF	
Cc1ccc(C)c2c1C[C@@H]1c3ccsc3CCN1C2	1857750360	HUPTZMILTSBEBM-MRXNPFEDSA-N	269.413	4.020	0	1	CIAF	
CC(C)[C@H](C)C=C[C@H](C)[C@@H]1CCC(=O)[C@@]1(C)CCC(=O)O	2356324131	GTKVZLUPHRHIRN-LLDVTBCESA-N	294.435	4.321	0	1	CIAF	
CC(C)(C)c1cc(C(=O)c2ccco2)cc2c1OCC2(C)C	22596	QSFCXRLDXZFBKR-UHFFFAOYSA-N	298.382	4.478	0	1	CIAF	
CCCCCOc1ccc(C(=O)Oc2ccc(C)nc2)cc1	4421295	JBKOQSGRZUVFNX-UHFFFAOYSA-N	299.370	4.178	0	1	CIAF	
Cc1ccc([C@](C)(O)c2nc3c(cc2C)CCCCC3)cc1	13602741	QFKGXUQGBLXIGX-FQEVSTJZSA-N	295.426	4.223	0	1	CIAF	
COc1ccc(-c2oc3cc(OC)ccc3c2C)c(O)c1	14488503	GRNHNYPMCDRPIK-UHFFFAOYSA-N	284.311	4.131	0	1	CIAF	
c1cc(-c2cc[nH]n2)cc(-c2cncc3ccccc23)c1	19789828	XBZHUZNYTNCBPC-UHFFFAOYSA-N	271.323	4.292	0	1	CIAF	
Clc1ccc(N2N=NC[C@@H]2c2ccncc2)cc1Cl	26149613	DHHOXRCYVPWBIT-CYBMUJFWSA-N	293.157	4.317	0	1	CIAF	
CC1(C)[C@@H]2C[C@H](SCc3ccccc3)[C@@](C)(O)C[C@H]21	195503565	NEDQAGMACUPKPI-AIANPOQGSA-N	276.445	4.105	0	1	CIAF	
C=CC(=O)Nc1cccc(-c2cnc3[nH]cc(Cl)c3c2)c1	214130076	HUFYIJJOYHBFHQ-UHFFFAOYSA-N	297.745	4.008	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cc(Cl)c(F)cc2[nH]1	586887383	GMWYFVZTWISJMT-FUXBKTLASA-N	252.720	4.259	0	1	CIAF	
c1ccc([C@@H]2CCc3c2nc2cccc4c2c3CC4)cc1	587212968	DWQPQMCUJAJOMU-HNNXBMFYSA-N	271.363	4.412	0	1	CIAF	
Fc1cccc([C@@H]2Cc3nc4cccc5c4c(c32)CC5)c1	587213939	TXGMDRLHSWWFGW-HNNXBMFYSA-N	275.326	4.161	0	1	CIAF	
CCCCC[C@]1(CC)CC(=O)c2cc(C)cc(N)c2O1	587402858	IOXHELWPALVFNU-QGZVFWFLSA-N	275.392	4.272	0	1	CIAF	
CCC[C@@]1([C@@H](C)CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587442656	MSRKEPIBHBASOK-FVMIAERFSA-N	288.387	4.028	0	1	CIAF	
Oc1c(-c2ccccc2Cl)[nH]c2cccc(F)c12	587633320	ZQPFDZUPFCAHPG-UHFFFAOYSA-N	261.683	4.333	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(C(C)(C)NC(C)=O)c2c1	587641539	GXLBUHFYZUGLAL-NSHDSACASA-N	286.419	4.361	0	1	CIAF	
Cc1ccc(-c2csc(C[C@@H](C)n3cccn3)n2)cc1C	587921397	XUIYXNFBXWHJPI-CQSZACIVSA-N	297.427	4.427	0	1	CIAF	
Cc1cc2c(cc1F)[C@](C)(C(C)(C)c1ccccc1)NCC2	962143601	IHLHTIKNHATKFX-HXUWFJFHSA-N	297.417	4.473	0	1	CIAF	
Cc1cc(-c2cccc(Cl)c2Cl)c2[nH]c(=N)[nH]c2c1	1857607133	RPTCZMDHFOOKHF-UHFFFAOYSA-N	292.169	4.258	0	1	CIAF	
C[C@H]1CN=C(Nc2ccccc2)N1CC1CCCCCC1	15924728	VLXPEUQEAFZOEG-HNNXBMFYSA-N	285.435	4.129	0	3	CIAF	
Nc1c2c(nc3cc(Cl)c(Cl)cc13)CCCC2	13808491	VZEYMLANIVXUNX-UHFFFAOYSA-N	267.159	4.003	0	1	CIAF	
CC(C)c1cc(O)c2c3c(c(O)ccc13)C(C)(C)CC2=O	14683911	BWKQFXUGEWOKSM-UHFFFAOYSA-N	284.355	4.238	0	1	CIAF	
CCc1ccc(O)c(C(=O)c2ccc(Cl)c(Cl)c2)c1	28761516	GEZIUOUTPVCCAA-UHFFFAOYSA-N	295.165	4.492	0	1	CIAF	
c1ccc2cc(N3CCC(Cc4c[nH]cn4)CC3)ccc2c1	53229472	MLJCEASOBVFGME-UHFFFAOYSA-N	291.398	4.022	0	1	CIAF	
Fc1ccccc1Oc1cc(NC2CCCCC2)ncn1	82067557	IOUJAHHYRLIDBJ-UHFFFAOYSA-N	287.338	4.153	0	1	CIAF	
COc1cccc2cc(-c3ccc([N+](=O)[O-])cc3)oc12	82088235	KLBLAJPILOMZFR-UHFFFAOYSA-N	269.256	4.017	0	1	CIAF	
CCOc1ccc(-c2cc(NC[C@@H](C)CC)ncn2)cc1	82160514	XVSLQSRVMBEOBT-ZDUSSCGKSA-N	285.391	4.000	0	1	CIAF	
c1ccc2sc(SCCCCn3ccnc3)nc2c1	299866717	WKDAWKVFNCAMTJ-UHFFFAOYSA-N	289.429	4.065	0	1	CIAF	
CCCc1c(-c2cccnc2)nc2cccc3c2c1CC3	587211683	HTJOGSMBTARCDG-UHFFFAOYSA-N	274.367	4.348	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H](C)CC(C)(C)C1)O2	587410191	YSLFMOIFIUGFBV-SGTLLEGYSA-N	287.403	4.127	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@]1(CCC13CCC3)CC2=O	587480358	JLRDZBGIJWAWKK-SFHVURJKSA-N	286.371	4.013	0	1	CIAF	
CC(=O)c1c(C(F)F)[nH]c2cc(Cl)c(F)cc12	587629692	XPNOJZGPAPVXGQ-UHFFFAOYSA-N	261.630	4.101	0	1	CIAF	
Fc1cccc2[nH]c(C(F)(F)F)c(-c3ccccn3)c12	587634312	YHUVTFOMUFRQEB-UHFFFAOYSA-N	280.224	4.388	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cnccc2[nH]1	587952452	QWMBKMCDXFOGSG-JMSVASOKSA-N	273.380	4.004	0	1	CIAF	
Clc1ccc2c(c1)CCN[C@]21CCCC12CCCC2	963391285	RVQLSDNBPJBLKH-QGZVFWFLSA-N	275.823	4.425	0	1	CIAF	
Cc1ccc2c(c1)oc(=S)n2Cc1ccccc1	1772640476	CWLQPDYLEMRESM-UHFFFAOYSA-N	255.342	4.321	0	1	CIAF	
CCCCC[C@H](O)C=CC=CCC=CCCCC(=O)OC	2356745582	LHXZOGRKPMWMPS-KRWDZBQOSA-N	294.435	4.330	0	1	CIAF	
Cc1c2c(cc3c1[nH]c1ccccc13)[C@@H](C)N(C)CC2	2037130	BZHXRFNKJQZSGN-GFCCVEGCSA-N	264.372	4.178	0	1	CIAF	biogenic
CN(Cc1ccco1)c1cc(-c2ccccc2Cl)ncn1	4267885	XHMXWXQRPZGWTP-UHFFFAOYSA-N	299.761	4.026	0	1	CIAF	
CN(C)[C@H]1CCc2ccccc2[C@@H](c2ccccc2)C1	26834965	WUBABGHLEBDGMP-PKOBYXMFSA-N	265.400	4.085	0	1	CIAF	
CN(C)CCCN1c2ccccc2Sc2cscc21	26965228	SQOWFTDCLPVUQA-UHFFFAOYSA-N	290.457	4.303	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2ccc(OC)cc2[C@H]1C	29485703	QQAQPTWOTKOLFI-RDTXWAMCSA-N	275.436	4.236	0	1	CIAF	
Cc1cc(/C=C/c2ccc(F)cc2F)cc(C)c1O	29554425	GCBCGTILXLOIRK-ONEGZZNKSA-N	260.283	4.458	0	1	CIAF	
C[n+]1oc(/C=C\c2ccccc2)cc1/C=C\c1ccccc1	33388845	YHCUQECOTTUTIV-DZDAAMPGSA-N	288.370	4.445	0	1	CIAF	
Fc1ccc2c(c1)[C@@H](Nc1nc3ccccc3[nH]1)CCC2	40379742	PJRHYQKKJIKFHE-AWEZNQCLSA-N	281.334	4.192	0	1	CIAF	
FC(F)(F)c1ccccc1C1=N[C@@H](c2ccccc2)CO1	40762325	CCHYZFFPJRKAKW-CQSZACIVSA-N	291.272	4.224	0	1	CIAF	
CC[C@@H]1C[C@H]2C(C)=C[C@@H]3CCCC[C@@H]3[C@@]2(C)C(=O)O1	83921948	DOVJKETUGTWKML-CEEVZKBLSA-N	262.393	4.101	0	1	CIAF	in-vitro
Cc1sc2c(C)c(C(=O)O)sc2c1Br	84728613	TYOQAEKLFBRHNI-UHFFFAOYSA-N	291.191	4.040	0	1	CIAF	
CCC(=O)[C@@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc(C(C)C)cc1)N2	136467196	CANHDSFHJWZGEY-ZMMAXQRCSA-N	285.431	4.013	0	1	CIAF	
Cc1c(F)ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586885522	VNCSINDAASWTJJ-ZVZLLHMNSA-N	284.378	4.478	0	1	CIAF	
CCc1ccc2nc(-c3ncccc3C(F)(F)F)[nH]c2c1	587109213	VPTYCBZVEOEDLY-UHFFFAOYSA-N	291.276	4.206	0	1	CIAF	
C[C@]1(CCC2CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587527136	YRDGEFJUTYQGJP-IBGZPJMESA-N	284.399	4.480	0	1	CIAF	
Cc1ncn(-c2c(C)[nH]c3ccc(F)c(Cl)c23)c1C	587631924	MGXLSVIOGNYGDB-UHFFFAOYSA-N	277.730	4.071	0	1	CIAF	
Cc1cn(CCNc2ccccc2-c2ccc(F)cc2)cn1	1772584258	CHYAYPSFKXYHSY-UHFFFAOYSA-N	295.361	4.110	0	1	CIAF	
CC(C)c1ccc(-c2cc(NCC3CC3)ncn2)cc1	82160211	DVAYHVXIKFOSBQ-UHFFFAOYSA-N	267.376	4.089	0	1	CIAF	
Cc1c2n(c3ccccc13)CCN[C@H]2c1cccc(Cl)c1	84611182	OELCQQXQUANBPY-KRWDZBQOSA-N	296.801	4.296	0	1	CIAF	
COC(=O)C1=C(c2cccc(Cl)c2Cl)[C@@H]2CC[C@@H]1C2	101095382	VVUGHDDSABIECT-RKDXNWHRSA-N	297.181	4.350	0	1	CIAF	
O[C@]1(C(F)(F)F)c2ccccc2-c2c(Cl)cccc21	143477372	XTJBIJBYVRWHER-CYBMUJFWSA-N	284.664	4.119	0	1	CIAF	
CCOC(=O)c1c(O)coc1Nc1ccc2ccccc2c1	169730407	NSDPDQCXXXTYJD-UHFFFAOYSA-N	297.310	4.059	0	1	CIAF	
CC(=O)OC/C(C)=C\[C@@H]1CC[C@@H](C)[C@H]2CCC(C)=C12	199950659	GMTBKCJRMNJNFL-RTKBHWQPSA-N	262.393	4.268	0	1	CIAF	
Cc1c(Br)ccc2nc(C(C)(C)Cl)[nH]c12	587009242	YGWBZTSITPEAHG-UHFFFAOYSA-N	287.588	4.108	0	1	CIAF	
Cc1nc(C)c(Cc2nc3cc(Cl)cc(F)c3[nH]2)s1	587012132	OOHKWKSOFYNGQF-UHFFFAOYSA-N	295.770	4.020	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12CCCC=C2OC	963244981	ZDARWCNXHWFDEW-DNVCBOLYSA-N	285.431	4.253	0	1	CIAF	
Cc1oc(-c2ccc(C(=N)N)cc2)cc1-c1ccccc1	1857538307	AVHCSFFMDVKYJX-UHFFFAOYSA-N	276.339	4.206	0	1	CIAF	
CC(C)=CCCC(C)=CCc1c(O)cc(C=O)cc1O	2356622020	YMZBLCOCJILVMY-UHFFFAOYSA-N	274.360	4.146	0	1	CIAF	
O[C@@H](C=CC=Cc1ccccc1)CCc1ccccc1	2356768490	OVURIZIJDDTXJS-IBGZPJMESA-N	264.368	4.250	0	1	CIAF	
CCCC[C@@H](C)C[C@@]1(C)C=C(CC)C(=CC(=O)OC)O1	2356778476	WEFGPUFCPQPWJS-DYVFJYSZSA-N	280.408	4.385	0	1	CIAF	
C[C@H](c1cc(F)ccc1O)c1c[nH]c2ccccc12	199263735	UARVNVJTKPTGAR-SNVBAGLBSA-N	255.292	4.164	0	3	CIAF	
CC(C)=CCC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O	13405858	SXOCWLUWTFGULD-MDWZMJQESA-N	288.387	4.454	0	1	CIAF	
CCc1cccc(N(C)C(=N)Nc2ccccc2Cl)c1	13776034	PTIUBJFLIHQUNL-UHFFFAOYSA-N	287.794	4.385	0	1	CIAF	
C=C(c1cc(Cl)ccc1OCCCC)n1ccnc1	28765763	CCSAHKZKNKQIRE-UHFFFAOYSA-N	276.767	4.234	0	1	CIAF	
O=c1c(-c2ccc(Cl)cc2)coc2ccccc12	34899293	QOYITOSGDMBRBE-UHFFFAOYSA-N	256.688	4.113	0	1	CIAF	
CC(C)Oc1ccc(C(=O)c2ccc3ccccc3n2)cc1	43058904	QMRSUBILBNWQHG-UHFFFAOYSA-N	291.350	4.253	0	1	CIAF	
CNC[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccc2ccccc2c1	100874447	PORDAYLSLHLTRQ-WNHJNPCNSA-N	265.400	4.189	0	1	CIAF	
COc1ccc2c(NCC(C)(C)c3ccccc3)noc2c1	169328884	XARFEVOCDROOSB-UHFFFAOYSA-N	296.370	4.226	0	1	CIAF	
Cc1nccc2nc(-c3cc4c(s3)CC[C@@H](C)C4)[nH]c12	587034627	WANXRUBITHBDIE-SECBINFHSA-N	283.400	4.120	0	1	CIAF	
CC1=C2C[C@]3(C)CC[C@H](C(C)C)[C@@]34C[C@H](C)[C@@]2(O4)[C@H](O)C1	2356752266	HLCNZOPEOXZUQN-NMKBTFGDSA-N	290.447	4.078	0	1	CIAF	
O=C(CC[C@H]1CN2CCC1CC2)c1cc2ccccc2s1	27212096	CDAVRNSZZUNKKJ-HNNXBMFYSA-N	299.439	4.206	0	1	CIAF	
CCC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O	27324693	RUHSXPYFYSJEMB-FYQPLNBISA-N	298.426	4.110	0	1	CIAF	
CC(C)=CCC/C(C)=C/[C@@H]1ON=C(c2cccs2)O1	72118143	ZJJNSVAVMRBBGB-WONIAPNHSA-N	277.389	4.475	0	1	CIAF	
Fc1ccc(/N=C/c2ccc3[nH]ncc3c2)cc1Cl	147403198	DXBLXOAKTKKQQH-REZTVBANSA-N	273.698	4.106	0	1	CIAF	
CCCCC[C@H]1O[C@H]1C/C=C\CCCCCC(=O)O	238764779	OOBAENXGGRRPTQ-IIQYJXCPSA-N	268.397	4.316	0	1	CIAF	
CC(C)[C@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587522586	FWWURJYAZZRQQR-APWZRJJASA-N	284.399	4.335	0	1	CIAF	
CCc1c(-c2ncccc2C)[nH]c2cccc(F)c12	587637267	ZBRKCCAUKJTEFD-UHFFFAOYSA-N	254.308	4.240	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2ccc(O)cc2[nH]1	587950933	FERUIKMZOXMOGW-KFNAQCHYSA-N	288.391	4.315	0	1	CIAF	
Clc1ccc2[nH]c(CNC3CCCCC3)cc2c1	1772593385	HSIUANVCSFQTAZ-UHFFFAOYSA-N	262.784	4.244	0	1	CIAF	
Cc1nccn1CCNc1ccccc1-c1ccc(F)cc1	1772597525	QKVGOYOCUYMCDY-UHFFFAOYSA-N	295.361	4.110	0	1	CIAF	
CCc1cccc(NC(=N)Nc2cccc(Cl)c2)c1	13776025	NISSIRMKRHFRRX-UHFFFAOYSA-N	273.767	4.361	0	1	CIAF	
CC(C)=CCc1cccc2c(C/C=C(\C)CO)c[nH]c12	15122078	QPUMQAOJZCJHTO-RIYZIHGNSA-N	269.388	4.158	0	1	CIAF	
CC(=O)OC(C)(C)C1=CC[C@@]2(C)CCC[C@@H](C)C2=C1	15207171	RBHONEHXZMDFHY-SJKOYZFVSA-N	262.393	4.411	0	1	CIAF	
COc1ccc2nc(C)c(Cc3ccccc3)c(OC)c2c1	64540548	DQHMSAOTQUSXSJ-UHFFFAOYSA-N	293.366	4.151	0	1	CIAF	
Fc1ccc(-c2[nH]ccc3c4ccccc4nc2-3)cc1	101176535	HCAVZGAUMPDCBY-UHFFFAOYSA-N	262.287	4.474	0	1	CIAF	
O[C@H](CCCCc1ccccc1)CCc1ccccc1	135810007	FITFAFMCWGCVDQ-LJQANCHMSA-N	268.400	4.393	0	1	CIAF	
COc1cccc(C(=O)c2cc3cc(OC)ccc3s2)c1	299823261	UBAINUHIMOKVTH-UHFFFAOYSA-N	298.363	4.150	0	1	CIAF	
O=C1CCC[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)CC1	586884577	QCZALMMZKRDBBK-VIFPVBQESA-N	296.292	4.199	0	1	CIAF	
Cc1cccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c12	587152498	ORRFMZPJGURHHP-RYUDHWBXSA-N	284.309	4.421	0	1	CIAF	
CC[C@]12CCCN3CC[C@]4(C(=Nc5ccccc54)CC1)[C@@]32C	2356686168	VAASAKDZOVAFNR-UFYCRDLUSA-N	294.442	4.459	0	1	CIAF	
CC1=C[C@]2(C)Oc3ncc(-c4ccccc4)c(O)c3[C@H]2[C@H]1C	2356859504	SVJQZEOWLMXQAB-MOFZMDFASA-N	293.366	4.285	0	1	CIAF	
Cc1[nH]n(C(C)(C)C)c(=O)c1Sc1ccc(Cl)cc1	4257695	ORJGIKCWFUFXCO-UHFFFAOYSA-N	296.823	4.044	0	3	CIAF	
O=C1CC[C@H]2[C@H](c3ccccc3)Sc3ccccc3N12	13760861	AINFAFQBIKAVTG-YOEHRIQHSA-N	281.380	4.029	0	1	CIAF	
CCCC(=O)Nc1ccc(N(C)c2cccc(OC)c2)cc1	25972639	NQUDJLRSETYURD-UHFFFAOYSA-N	298.386	4.202	0	1	CIAF	
Clc1cccc(C2=NO[C@@H](c3ccccc3Cl)O2)c1	40951318	JPSHJEBBBIPZEN-AWEZNQCLSA-N	294.137	4.401	0	1	CIAF	
CC(C)(C)c1ccc(C(=O)OCc2ccc(C=O)cc2)cc1	64303490	YORVLVTTZHYVJZ-UHFFFAOYSA-N	296.366	4.154	0	1	CIAF	
CC1(C)C2C[C@@H]3C[C@H](C2)CC1(NCc1ccccc1)C3	95558154	LVZBBDOQXVJIPA-GIOYIUAESA-N	269.432	4.381	0	1	CIAF	
c1coc(-c2cc(-c3ccc(-n4cccc4)cc3)on2)c1	653803279	KTCPQUUDDNIWIA-UHFFFAOYSA-N	276.295	4.392	0	1	CIAF	
O=C(O)CCCCCCC=CCCCCCCC(=O)O	2356419072	GMHMDWRXZOZTFA-UHFFFAOYSA-N	284.396	4.393	0	1	CIAF	
O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NC1CCCCCCC1	6945662	KBUVFTNXUZAZSD-RRFJBIMHSA-N	263.425	4.042	0	1	CIAF	
Oc1ccc2c(-c3cccc4c(O)cccc34)noc2c1	13583579	UYBIVRLEZVLKDU-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	
COc1ccc2nc(-c3cccc(F)c3)sc2c1	13831163	CNWQKRDSDVNTGK-UHFFFAOYSA-N	259.305	4.111	0	1	CIAF	
CN1Cc2ccccc2[C@@H](c2ccc3occc3c2)C1	43104627	YSXLAKJPPGTIOK-QGZVFWFLSA-N	263.340	4.010	0	1	CIAF	
CCCc1cc(-c2nc(-c3ccc(N)cc3)cs2)ccn1	72181905	QKFIOIFLEOWEFH-UHFFFAOYSA-N	295.411	4.407	0	1	CIAF	
CC(C)(C)[C@]12CCN(CC3CC3)[C@@H](Cc3ccccc31)C2	169312606	FZTPAWLBORQFFY-PXNSSMCTSA-N	283.459	4.401	0	1	CIAF	
CCC[C@@H]1[C@@H]2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C	169319499	QCRUGFCHRLZVTK-OWSLCNJRSA-N	257.421	4.361	0	1	CIAF	
O=C1C[C@@]2(CCC[C@H]3C[C@H]32)Oc2c1ccc1c2CCCC1	587528595	CJCULAQPIJRNIH-URKNILKWSA-N	282.383	4.089	0	1	CIAF	
Oc1nc2ccc(-c3c(Cl)cccc3C3CC3)cc2[nH]1	1857760855	HQVBGHWQIKPZCY-UHFFFAOYSA-N	284.746	4.466	0	1	CIAF	
COC(OC)c1coc2cc3c(c(C)c12)[C@H](C)CCC3=O	2356409832	UEMZGTWFHWGOJK-SECBINFHSA-N	288.343	4.113	0	1	CIAF	
CC(=O)O[C@@H]1C[C@H]2[C@@H](C=C1C)C(=C(C)C)CC[C@H]2C	2356681702	COZXYLPUTNJTGH-KLWIRTJPSA-N	262.393	4.267	0	1	CIAF	
Cc1c([C@@H](C)c2ccccc2O)[nH]c2ccccc12	203463617	UTLXACUEBPPYRA-LBPRGKRZSA-N	251.329	4.334	0	3	CIAF	
NC[C@H]1C2CCC(CC2)[C@H]1c1ccc(Cl)c(Cl)c1	13795133	UXZPRAPQLZIHRH-MFSLQOLRSA-N	284.230	4.472	0	1	CIAF	
CSc1ccc(Cc2ccccc2/C=C/C(=O)O)cc1	27863415	GTCWHZLORAMXKL-DHZHZOJOSA-N	284.380	4.097	0	1	CIAF	
CCn1c(C(F)(F)F)nc2cc(Cl)c(Cl)cc21	82154725	WEVYZTWHAHADDR-UHFFFAOYSA-N	283.080	4.382	0	1	CIAF	
Cc1cc2ccc3c(c2o1)-c1cccc2c1[C@H](C3)N(C)CC2	209431426	RUWAMTNSIGQJMG-KRWDZBQOSA-N	289.378	4.493	0	1	CIAF	in-vitro
O=C(Nc1ccc(Cl)cc1)c1ccc2cc(O)ccc2c1	299866439	OZPQQUXGDQRORQ-UHFFFAOYSA-N	297.741	4.451	0	1	CIAF	
Oc1c(F)cc(-c2cnccc2-c2ccccc2)cc1F	473094877	WQBTWNKSFDRALJ-UHFFFAOYSA-N	283.277	4.399	0	1	CIAF	
CC[C@@H]1OCCC[C@@H]1c1nc2ccc3nc(C)ccc3c2[nH]1	586912375	OJBFXSGWZTUFPI-BBRMVZONSA-N	295.386	4.092	0	1	CIAF	
Cc1ccc(CSCCc2nc3ccccc3[nH]2)cc1	586971474	SLVIFTQDGFVYJE-UHFFFAOYSA-N	282.412	4.347	0	1	CIAF	
COc1ccc(-c2nc3ccccc3[nH]2)c(C(F)(F)F)c1	587097687	MWIRNHIPUKHHNJ-UHFFFAOYSA-N	292.260	4.257	0	1	CIAF	
Fc1ccc2c(c1)C[C@H](c1nc3ccc(Cl)cc3[nH]1)O2	587173305	BNBIICIEICLUJY-CQSZACIVSA-N	288.709	4.032	0	1	CIAF	
COc1c(F)cccc1Cc1cnc2cccc3c2c1CC3	587210884	YBDQUHYOYXWZHH-UHFFFAOYSA-N	293.341	4.072	0	1	CIAF	
Cc1ccn2c(C)c(-c3cc4c5c(cccc5n3)CC4)nc2c1	587211165	AESHBJXJKUZFEG-UHFFFAOYSA-N	299.377	4.265	0	1	CIAF	
CC(C)=CCC[C@@H](C)[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587407113	XDJLTJNZTKUJFI-CXAGYDPISA-N	287.403	4.294	0	1	CIAF	
CC1(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587525926	TWTMDKHOZKIZRP-LJQANCHMSA-N	284.399	4.480	0	1	CIAF	
Cc1[nH]c2c(C)cc(Cl)cc2c1CN1CCCCC1	587627103	NZNURXOAKDYJDV-UHFFFAOYSA-N	276.811	4.424	0	1	CIAF	
Fc1ccc(CCCCN2CCc3ccccc3C2)cc1	653886924	LEKOXFCRANACFL-UHFFFAOYSA-N	283.390	4.207	0	1	CIAF	
C1CCC([C@H](C[C@@H]2CCCCN2)C2CCOCC2)CC1	1772608873	OHDUXXMFTDYBHG-ROUUACIJSA-N	279.468	4.142	0	1	CIAF	
CC=C1CN2[C@H]3C[C@H]1[C@@H](C)[C@H]2Cc1c3[nH]c2ccccc12	2356457241	IYHCUPNFCQEQJQ-DKCMENCQSA-N	278.399	4.052	0	1	CIAF	
C[C@@H]1CN2C[C@@H]3CC[C@H]4CCc5ccc6c(c54)[C@@]3(C)[C@H]2C[C@H]61	2356492927	FRNKVSPOMBSICI-OOBBAULBSA-N	293.454	4.205	0	1	CIAF	
Cc1nc2ccccc2n1CCc1nc2ccccc2s1	13219470	BTXKCNHBCFROQF-UHFFFAOYSA-N	293.395	4.197	0	1	CIAF	
FC(F)(F)c1cccc(-c2c[nH]c(-c3cccnc3)n2)c1	13553745	RTNVHSKLMITTMV-UHFFFAOYSA-N	289.260	4.158	0	1	CIAF	
CCCN1CCc2cccc3c2[C@H]1Cc1cc(O)ccc1O3	13805120	JKQPZWDOWPWNQV-MRXNPFEDSA-N	295.382	4.050	0	1	CIAF	
Cc1ccc([C@@H]2C[C@@H](N(C)C)Cc3ccccc32)cc1	26821014	GACSVYXAPZCTJB-HKUYNNGSSA-N	265.400	4.003	0	1	CIAF	
Cc1cc(C)c(C(=O)c2c(N)sc(C)c2C)c(C)c1	27301090	YRKXIAKWVDBKBQ-UHFFFAOYSA-N	273.401	4.103	0	1	CIAF	
c1ccc(CN[C@@]23CCCC[C@H]2Cc2ccsc23)cc1	27739471	JMZBULZJXMPEJX-WMZOPIPTSA-N	283.440	4.480	0	1	CIAF	
CCC(=O)[C@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(C(C)C)cc1)N2	34045195	CANHDSFHJWZGEY-VXIBKDFQSA-N	285.431	4.013	0	1	CIAF	
CC1(C)CCC[C@@]2(C)C1=C[C@H]1C(=O)O[C@H](c3ccco3)[C@H]12	40421461	MLCRKROBLQPPSD-OPNLHGRLSA-N	286.371	4.266	0	1	CIAF	
Oc1ccc(CCCC2=NO[C@H](c3ccccc3)C2)cc1	49088475	AMROWNOGVYVMCC-SFHVURJKSA-N	281.355	4.233	0	1	CIAF	
CC(C)N(C(=O)/C=C/C1=Cc2ccccc2CC1)C(C)C	64499266	CTTVQLVQWWLFSV-ZRDIBKRKSA-N	283.415	4.218	0	1	CIAF	
CC(C)(C)[C@@H](N)/C=C/c1ccc(Cl)cc1Cl	72114797	IEJVKGOCPPYGHN-PZBABLGHSA-N	258.192	4.380	0	1	CIAF	
C[C@@H]1c2c([nH]c3cccc(Cl)c23)C[C@@H]2CCN(C)C[C@H]21	169725173	WSIMKDRRKSGKNF-SRVKXCTJSA-N	288.822	4.049	0	1	CIAF	
Cc1nccc2c(Nc3ccc(F)c(Cl)c3)c(N)oc12	222993440	SVQGRQWIDCAPGS-UHFFFAOYSA-N	291.713	4.255	0	1	CIAF	
Fc1cc2nc(/C=C/c3ccsc3)[nH]c2c(F)c1F	587025755	NTKLQXHGGAKOKX-OWOJBTEDSA-N	280.274	4.212	0	1	CIAF	
Clc1cc2nc(CSCc3ccsc3)[nH]c2cn1	587028141	WBCFHCSITWUNHR-UHFFFAOYSA-N	295.820	4.106	0	1	CIAF	
Cc1ccc(C)c2[nH]c(C[C@H](N)c3ccccc3Cl)nc12	587055902	FNENYBVLCWYPJO-AWEZNQCLSA-N	299.805	4.076	0	1	CIAF	
COc1cccc2nc(/C=C\c3ccc(F)cc3F)[nH]c12	587151236	RDMWQNDPYRXKJM-VURMDHGXSA-N	286.281	4.020	0	1	CIAF	
Cc1c(F)ccc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c12	587195790	NGTIHWCMPRXKLQ-LLVKDONJSA-N	297.377	4.228	0	1	CIAF	
COc1c(C)cccc1-c1cc2c3c(cccc3n1)CC2	587215034	ZDLLEDVPZOKQJQ-UHFFFAOYSA-N	275.351	4.317	0	1	CIAF	
CC[C@@H]1CC[C@@H](C)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587406118	PDPHWUHPNVREMI-AEDCBLDQSA-N	287.403	4.127	0	1	CIAF	
CC/C(C)=C(\N)c1c(C)[nH]c2cc(Cl)c(F)cc12	587631116	HBEDGJFDYGVCRO-AUWJEWJLSA-N	266.747	4.369	0	1	CIAF	
C[C@@H]1[C@@H]2CC[C@@H]3[C@@H]4CCc5ccccc5[C@H]4CC[C@]32CN1C	2356480644	LFOAPICTEBWXGA-ZXDAGGQSSA-N	295.470	4.473	0	1	CIAF	
CC1=C2C=C3CC[C@H]4[C@](C)(CC[C@H]5C[C@]54C)[C@H]3C[C@H]2OC1=O	2356563055	OSULXBNEGGTCCA-GPTASGHESA-N	298.426	4.411	0	1	CIAF	
Clc1ccc([C@H](c2ccccc2)c2ncc[nH]2)cc1	8382736	NVQRBALHGGLWEY-HNNXBMFYSA-N	268.747	4.243	0	3	CIAF	
CC1(C)CCC(C)(C)c2cc(-c3cc(C(=O)O)no3)ccc21	13557587	NHCDZDYMLCAHIV-UHFFFAOYSA-N	299.370	4.389	0	1	CIAF	
O=C1CC[C@@H]2[C@@H](c3ccccc3)Sc3ccccc3N12	13651998	AINFAFQBIKAVTG-RHSMWYFYSA-N	281.380	4.029	0	1	CIAF	
CCC(=O)[C@@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@@H]2CC[C@H]1N2C	28260491	BVSOMKYAWFJCTH-JRBPQWBISA-N	299.458	4.355	0	1	CIAF	
c1ccc([C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C2)cc1	28567429	LCMWATPIENTMFH-BEFAXECRSA-N	288.394	4.255	0	1	CIAF	
CC(C)CCN1CC[C@@]2(C)c3cc(F)ccc3C[C@@H]1[C@H]2C	36126853	QQOVHQPJWOEKRH-NIKGAXFTSA-N	289.438	4.396	0	1	CIAF	
Cc1ccc(C(=O)/C=C/c2cc(Cl)ccc2O)cc1	39988999	PWCNSMBSDIDCRH-SOFGYWHQSA-N	272.731	4.250	0	1	CIAF	
C[n+]1cc(-c2cccc(C(C)(C)C)c2)nc2ccccc21	96915131	JUTLMBPCMXXVBK-UHFFFAOYSA-N	277.391	4.024	0	1	CIAF	
C[C@@H](c1ccc2oc3ccccc3c2c1)n1ccnc1	96915853	YIKHJOPWKXARCS-LBPRGKRZSA-N	262.312	4.392	0	1	CIAF	
CN(C)[C@H]1Cc2ccccc2[C@H](c2cccc(Cl)c2)C1	138755589	VTMJTHCQLMVWGT-WMZOPIPTSA-N	285.818	4.348	0	1	CIAF	
OCCCCCC[C@H]1CC[C@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1	231931955	OPEALXSBJSNYAZ-RJGWXTLFSA-N	262.437	4.248	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@H]3C[C@]34CCc3ccccc34)nc2c1	586884012	GBESEGSMGVUADJ-KUHUBIRLSA-N	292.357	4.382	0	1	CIAF	
O=c1oc2cc(OCc3ccc(Cl)cc3)ccc2s1	653813216	YRUMBRXBURXLBX-UHFFFAOYSA-N	292.743	4.087	0	1	CIAF	
COc1ccc(CCc2ccccc2Cl)cc1OC	1857547975	SUCFFDZOAUCVHO-UHFFFAOYSA-N	276.763	4.142	0	1	CIAF	
CC[C@H]1CCN2CCc3c([nH]c4ccccc34)CC[C@H]1C2	2356617009	NILVXHVRQIFNHC-GJZGRUSLSA-N	282.431	4.005	0	1	CIAF	
C[C@@]12CCC[C@@](O)(C1)[C@H]1CC3(CCCCC3)[C@@]1(CO)CC2	2356624762	ONDADQPLYKHMAE-RNIPGJKVSA-N	292.463	4.041	0	1	CIAF	
N[C]1SC2=C(CCCC2)N1Cc1cccc(Cl)c1	2356852394	GIVSEXFAGNWZQP-UHFFFAOYSA-N	279.816	4.080	0	1	CIAF	
Cc1c2c3ccccc3nc-2c2c(n1C)CC(C)(C)CC2=O	5534078	ORXWRJVIYSEYQP-UHFFFAOYSA-N	292.382	4.142	0	1	CIAF	biogenic
COc1cc2oc(-c3ccccc3)cc(=O)c2c2occc12	14503993	GOCKVCXDCAEFHV-UHFFFAOYSA-N	292.290	4.215	0	1	CIAF	
Oc1ccc([C@@H]2Oc3ccccc3[C@@H]3CCC[C@@H]32)cc1	14972414	KUGZPMBUEPNCPY-ZVZYQTTQSA-N	266.340	4.410	0	1	CIAF	
COc1ccc2c(c1)[C@@H]1CCCN(CC=C(C)C)[C@H]2C1	27523979	VMPZFTMHWYEODD-KDOFPFPSSA-N	271.404	4.286	0	1	CIAF	
Cc1c(F)cc(-c2nc3ccc(F)c(F)c3[nH]2)cc1F	587133395	UZLQMUWVWLUHCG-UHFFFAOYSA-N	280.224	4.095	0	1	CIAF	
Cc1ccc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c(F)c1	587146457	MQPWETKTIURCRS-UHFFFAOYSA-N	296.132	4.379	0	1	CIAF	
c1ccc(Nc2c(-c3ccsc3)nc3cnccn23)cc1	3896535	DQJGZUQBQBUQFD-UHFFFAOYSA-N	292.367	4.201	0	1	CIAF	
Cc1ccccc1[C@H]1C[C@@H](N(C)C)Cc2ccccc21	26821752	PPQJESFHSZPEOS-QFBILLFUSA-N	265.400	4.003	0	1	CIAF	
C[C@H]1CC[C@@H](C)N1c1ccc(-c2c[nH]c3ccccc23)nn1	45340339	PFZMCDNBEBHNGO-BETUJISGSA-N	292.386	4.002	0	1	CIAF	
COc1ccccc1-c1noc(C)c1-c1ccccc1	103269977	VOOQSTGFHFLTEV-UHFFFAOYSA-N	265.312	4.326	0	1	CIAF	
Cc1ccc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2c1C	587133443	XFIMQSKJLXYLGV-UHFFFAOYSA-N	272.298	4.433	0	1	CIAF	
Cc1c(Cl)ccc2[nH]c(C(=O)CCc3ccccc3)nc12	587953736	RVCPGULVXMAIAV-UHFFFAOYSA-N	298.773	4.340	0	1	CIAF	
Cc1ccc2[nH]c3c(c2c1)CC[C@H](N[C@H]1CC[C@@H](C)C1)C3	1772581032	CIIXPQMLJXFNRU-SNPRPXQTSA-N	282.431	4.112	0	1	CIAF	
CC(C)=CC[C@@]12Cc3ccc(O)cc3[C@@H]([C@@H](C)CN1)[C@H]2C	1639497	GKRHGVFQRKXOAH-FTUNRGFVSA-N	285.431	4.002	0	1	CIAF	
CCC(=O)[C@H]1[C@@H](c2ccc3ccccc3c2)C[C@@H]2CC[C@H]1N2	13756667	OLNNUDMXMOFMLE-XFKSJGNHSA-N	293.410	4.043	0	1	CIAF	
CC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@]2(C)O	27323173	KTIKZXSPPAGDBN-MUGJNUQGSA-N	298.426	4.110	0	1	CIAF	
Nc1cccc(-c2ccnc(Nc3cccc(Cl)c3)n2)c1	29126232	KWPBFYVWKBJQKT-UHFFFAOYSA-N	296.761	4.123	0	1	CIAF	
COc1c(/C(C)=C/c2ccccc2)oc2ccccc2c1=O	49807948	ACTIIBJQPOTBDS-OUKQBFOZSA-N	292.334	4.362	0	1	CIAF	
Cc1cc2c(ccc3c(=O)c(-c4ccc(O)cc4)coc32)o1	103240665	VMQIHTCOHADDPL-UHFFFAOYSA-N	292.290	4.220	0	1	CIAF	
CCCCC/C=C/C=C/NC(=O)CCc1ccc(O)cc1	238770701	SNTUWTMTXUQFKB-FTLCMBAGSA-N	287.403	4.091	0	1	CIAF	
O=C(c1c(C(F)F)[nH]c2cc(Cl)c(F)cc12)C1CC1	587629042	DFEOTJQFPJJFKK-UHFFFAOYSA-N	287.668	4.491	0	1	CIAF	
Nc1nc2c(s1)Cc1cc(-c3ccc(F)cc3)ccc1-2	13652956	LUKDBJQJQVJMNA-UHFFFAOYSA-N	282.343	4.103	0	1	CIAF	
Cc1ccc([C@H]2C[C@@H](N(C)C)Cc3ccccc32)cc1	26821023	GACSVYXAPZCTJB-PKOBYXMFSA-N	265.400	4.003	0	1	CIAF	
C[C@@H](C(=O)O)c1cccc2c1[nH]c1ccc(Cl)cc12	28457532	HUHCRAHALMMXEL-MRVPVSSYSA-N	273.719	4.163	0	1	CIAF	
C=Cc1sc2ccc(Cl)c3c2c1CN(C)CC3	28758641	WKXSXFYQPCWZOS-UHFFFAOYSA-N	263.793	4.186	0	1	CIAF	in-vivo
Cc1cc2c(c(=O)o1)C=C(c1ccccc1)[C@H](CC(C)C)O2	28820352	IDYQEGSOPXVQOG-KRWDZBQOSA-N	296.366	4.296	0	1	CIAF	
COc1ccc2c(c1)[C@@H](Nc1nc3ccccc3[nH]1)CCC2	40866204	ZPWNLPDGTDKHGO-HNNXBMFYSA-N	293.370	4.061	0	1	CIAF	
Cc1ccc(-c2cnc(Nc3ccc(O)cc3)o2)cc1	49035444	WXGBSPWAEMBLEH-UHFFFAOYSA-N	266.300	4.099	0	1	CIAF	
CCC[C@H]1[C@H](c2ccc(C)cc2)C[C@H]2CC[C@H]1N2C	169319502	QCRUGFCHRLZVTK-VSZNYVQBSA-N	257.421	4.361	0	1	CIAF	
C[C@H]1c2c([nH]c3ccc(Cl)cc23)C[C@@H]2CCN(C)C[C@H]21	169373559	HSELXWOXZVCNKH-SUNKGSAMSA-N	288.822	4.049	0	1	CIAF	
CCc1ccc(-c2nc3cc4c(cc3[nH]2)OCO4)cc1CC	586879336	OJHJYIIYCLNXGZ-UHFFFAOYSA-N	294.354	4.083	0	1	CIAF	
CC(C)(C)c1ccc2nc(/C=C/c3ccsc3)[nH]c2n1	587025310	HXYQHAZUJHGFEA-QPJJXVBHSA-N	283.400	4.487	0	1	CIAF	
Cc1nccc2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc12	587131509	LLFKOMYGVPYUSM-UHFFFAOYSA-N	299.324	4.148	0	1	CIAF	
COc1cc2nc(C3(F)CCCCC3)[nH]c2cc1Cl	587131889	VYZKKGXKCIXPJP-UHFFFAOYSA-N	282.746	4.354	0	1	CIAF	
Fc1cccc(Cc2cc3c4c(cccc4n2)CC3)c1	587212903	MFGVFKFPVWPRFJ-UHFFFAOYSA-N	263.315	4.063	0	1	CIAF	
O=C1C[C@]2(CCCC[C@@H]2F)Oc2c1ccc1c2CCCC1	587507585	NMDGBNQQQLZXDM-WMZOPIPTSA-N	288.362	4.182	0	1	CIAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc(Cl)cc(Cl)c2[nH]1	587964016	YBORZDSLVWLBFF-JGVFFNPUSA-N	297.185	4.027	0	1	CIAF	
Cc1ccc2c(c1)C=C[C@H](C)[C@H]2CC[C@H]1CC=CC(=O)O1	2356386242	AIYMNSKXLDSRNB-USXIJHARSA-N	282.383	4.393	0	1	CIAF	
COC1=C2C=CO[C@@H]2C=CC1=CC=Cc1ccccc1	2356739529	HKKZOACEVJJVAR-QGZVFWFLSA-N	264.324	4.009	0	1	CIAF	
CC1CCN([C@@H](C)CCOc2ccc(Cl)cc2)CC1	13519911	OFACBUXYTXGWIR-AWEZNQCLSA-N	281.827	4.229	0	1	CIAF	
COc1ccc2c(c1O)C(=O)C[C@H]1C(C)(C)CCC[C@]21C	15114197	QTGLOJUXJHYWNY-KBXCAEBGSA-N	288.387	4.071	0	1	CIAF	
CCCCCCN1CCc2c(c3cc(F)ccc3n2C)C1	71331614	CGUBGHGIGZTILT-UHFFFAOYSA-N	288.410	4.256	0	1	CIAF	
CCCC[C@H](NCC1CCCCC1)c1cccnc1	72103662	ADHZHNMEVNJOQS-KRWDZBQOSA-N	260.425	4.483	0	1	CIAF	
Cc1cc[n+](CCC2CCCCC2)c2ccccc12	72133458	VGAONQLDZAYHAK-UHFFFAOYSA-N	254.397	4.406	0	1	CIAF	
OCCCCCC[C@H]1CC[C@@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1	231931965	OPEALXSBJSNYAZ-FKZADTEYSA-N	262.437	4.248	0	1	CIAF	
Cc1cc2[nH]c(-c3c(Cl)[nH]c4ccccc34)nc2c(C)n1	587088348	YASBGZXDYWHKII-UHFFFAOYSA-N	296.761	4.376	0	1	CIAF	
FC(F)(F)[C@@H]1CCCc2c1nc1cccc3c1c2CC3	587210353	PQDBKPVQNGNUIQ-GFCCVEGCSA-N	277.289	4.316	0	1	CIAF	
Cc1nn(C(C)C)c(C)c1-c1cc2c3c(cccc3n1)CC2	587210965	IYCHDKAGYOUSGY-UHFFFAOYSA-N	291.398	4.395	0	1	CIAF	
Cc1cc(F)ccc1-c1cc2c3c(cccc3n1)CC2	587212367	GXXABSXBMRXDMT-UHFFFAOYSA-N	263.315	4.448	0	1	CIAF	
CCN(CC)CCc1c(C)[nH]c2c(C)cc(Cl)cc12	587624591	NIWSDNWCRAFLKQ-UHFFFAOYSA-N	278.827	4.322	0	1	CIAF	
Clc1ccnc2[nH]c(CC3CCCCCC3)nc12	587960953	NZRWOVQAUTZERW-UHFFFAOYSA-N	263.772	4.124	0	1	CIAF	
CC/C(=C\c1nc2cnc(Cl)[nH]c-2n1)c1ccc(C)cc1	587967243	MVRXDHLLXZQOGL-DHZHZOJOSA-N	298.777	4.217	0	1	CIAF	
CC(=O)O[C@@H]1C=C(C)[C@](C)(CCc2ccoc2)[C@H](C)C1	2356425656	HZTWUUKRDYBPMK-XYPHTWIQSA-N	276.376	4.136	0	1	CIAF	
CCCC/C=C/[C@@H](NC(=O)c1ccco1)c1ccccc1	5977950	FXTVZTGRYWEPAR-OQRGYWNNSA-N	283.371	4.497	0	1	CIAF	
Clc1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1Cl	13553755	XVHHBSVNXFSVQY-UHFFFAOYSA-N	290.153	4.446	0	1	CIAF	
CC[C@@H](C)c1csc2[nH]c(=O)c(-c3ccccc3)c(O)c12	13680006	UAKSJZURHXXMGJ-SNVBAGLBSA-N	299.395	4.476	0	1	CIAF	
CCCN(CCC)[C@H]1C[C@H]1c1ccccc1Br	13755479	ACQHMFVIQVCMBR-ZFWWWQNUSA-N	296.252	4.427	0	1	CIAF	
COc1cc(C(=O)O)ccc1[C@@H](C)/C=C/C=C(C)C	14444337	YEIOFTMZKDEMAB-PZBABLGHSA-N	260.333	4.019	0	1	CIAF	
C/C(=C/c1ccc(O)cc1)[C@@H](C)Cc1ccc(O)cc1	29056193	VNUHGFKQPBUSFI-FZDNWWAKSA-N	268.356	4.380	0	1	CIAF	
Fc1cc(Cl)cc(Nc2ncnc3ccc(F)cc23)c1	49249610	YYTRKNUDPYXHEQ-UHFFFAOYSA-N	291.688	4.305	0	1	CIAF	
O=C1OC(=C2CCCCC2)C(=O)N1c1ccc(Cl)cc1	103289796	JYUUQGYGAIESRC-UHFFFAOYSA-N	291.734	4.041	0	1	CIAF	
O=C(O)c1ccccc1/C=C/c1nc2ccc(Cl)cc2[nH]1	586881779	IKILKXKNTGXSQO-VMPITWQZSA-N	298.729	4.085	0	1	CIAF	
Cc1c(F)ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12	586886829	QLPIZMHERYANFE-LIRRHRJNSA-N	292.357	4.382	0	1	CIAF	
Oc1ccccc1C1(c2nc3ccc(Cl)cc3[nH]2)CC1	586897220	VNIGCHJCZASEJU-UHFFFAOYSA-N	284.746	4.002	0	1	CIAF	
CCOc1ccccc1OCc1nc2c(C)ccc(C)c2[nH]1	587780417	SOGWLGQZMUMNPL-UHFFFAOYSA-N	296.370	4.157	0	1	CIAF	
Fc1ccc2c(c1)-c1cc(n(-c3ccc4c(c3)CCC4)n1)O2	587875857	UHUILIRKILMJTI-UHFFFAOYSA-N	292.313	4.273	0	1	CIAF	
Cc1cc2c(cc1O)C=C1C[C@H](C)[C@H](O)C(C)(C)[C@@H]1CC2	2356632110	VXNHAUUBOYBIGK-XZOAIXRZSA-N	286.415	4.073	0	1	CIAF	
CC(C=Cc1cccc(=O)o1)=CC=Cc1ccccc1	2356718070	JVWQBHWCFLLGBX-UHFFFAOYSA-N	264.324	4.313	0	1	CIAF	
c1ccc(CCN2CCC3(CCc4ccccc43)CC2)cc1	1493277	IZSOEQWAJSGUMC-UHFFFAOYSA-N	291.438	4.209	0	1	CIAF	
Fc1ccc(-c2ncsc2-c2ccncc2)cc1	13444986	IYDSUKQRNVOVBV-UHFFFAOYSA-N	256.305	4.011	0	1	CIAF	
CNCCSc1nc2ccccc2cc1-c1ccccc1	26380012	YOGYPGYLBUVWJR-UHFFFAOYSA-N	294.423	4.213	0	1	CIAF	
c1ccc(OCc2cccc(COc3ccccc3)n2)cc1	32234297	GGMVMHVPZZUXBS-UHFFFAOYSA-N	291.350	4.240	0	1	CIAF	
CC(C)N(C)Cc1coc(-c2cccc3ccccc23)n1	72181181	XEYQFXHYKDHBRC-UHFFFAOYSA-N	280.371	4.335	0	1	CIAF	
CC(=O)O[C@H](/C=C(/C)CCC=C(C)C)Cc1ccoc1	140123974	JWQMIWVWMJJQDR-OOXMNIKJSA-N	276.376	4.447	0	1	CIAF	
CC1(C)[C@H]2C[C@@H]3[C@@]1(c1cc(Cl)ccc1N)[C@]3(C)C2	299815292	NNNGJTMHDQRLPS-MVEWNYDKSA-N	261.796	4.246	0	1	CIAF	
CCC(C)(C)c1ccc(-c2nc3c(OC)nccc3[nH]2)cc1	586881999	PUOJGYVUBYRRLI-UHFFFAOYSA-N	295.386	4.321	0	1	CIAF	
Fc1cccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12	586887414	UCYUQJCDSMGYAN-UGSOOPFHSA-N	278.330	4.074	0	1	CIAF	
CC(C)(C)c1ccc2nc(C3(F)CCCCC3)[nH]c2n1	587132712	SXXFLRIKMYJDOH-UHFFFAOYSA-N	275.371	4.384	0	1	CIAF	
Cc1c(-c2ccc(N(C)C)cc2)nc2cccc3c2c1CC3	587214092	WFKXEMQDQPOOMT-UHFFFAOYSA-N	288.394	4.375	0	1	CIAF	
COc1cccc(CCC(=O)c2coc3ccccc23)c1F	587281121	XFQSQRZIVDAIMZ-UHFFFAOYSA-N	298.313	4.396	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H]([C@@H]1CC=CCC1)CC2=O	587486103	WYUPRWHZRWZKHE-PXAZEXFGSA-N	286.371	4.035	0	1	CIAF	
Oc1ccc(CCNCCCCCCc2ccccc2)cc1	13780996	GWYOLALPGDHNBU-UHFFFAOYSA-N	297.442	4.327	0	1	CIAF	in-vivo
CSc1cc(-c2ccc(Cl)cc2)oc(=O)c1Cl	26842323	IIHSZUJZCQWLIZ-UHFFFAOYSA-N	287.167	4.336	0	1	CIAF	
CC[C@H]1c2cc(O)ccc2[C@H]2CCc3cc(O)ccc3[C@H]21	28261990	DXJULLAUSHKCJE-POZUXBRTSA-N	280.367	4.419	0	1	CIAF	
CCc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)O2)cc1	40422885	KSKZRZAUHCLOKF-INIZCTEOSA-N	287.746	4.310	0	1	CIAF	
Clc1ccc(C2=NO[C@H](Cc3ccccc3)C2)cc1	95583128	VKNZADDJHLWOFO-OAHLLOKOSA-N	271.747	4.076	0	1	CIAF	
C[C@@]12C=Cc3occc3[C@H]1CC[C@@]13C[C@H](CC[C@@H]12)[C@H](O)C3	100783141	CFQVCHDGVRHXNM-KDAODHPMSA-N	284.399	4.357	0	1	CIAF	
C=C(Nc1ccc(OCC)cc1)Nc1ccc(OCC)cc1	103123694	APAAODWHOIYZEX-UHFFFAOYSA-N	298.386	4.479	0	1	CIAF	
C[C@@H]1c2c([nH]c3c(Cl)cccc23)C[C@@H]2CCN(C)C[C@H]21	169373651	VEUXYGZLUPKDJO-GVXVVHGQSA-N	288.822	4.049	0	1	CIAF	
COc1cc(OC)c2cc3occc3c(C)c2c1C	238754585	GZPXKFWLIFYBST-UHFFFAOYSA-N	256.301	4.220	0	1	CIAF	
Clc1ncc([C@@H]2C[C@H]3CC[C@H]2N3)cc1-c1ccccc1	253688724	CCCKJPGFLXNAOM-IJEWVQPXSA-N	284.790	4.010	0	1	CIAF	
Cc1ccc(-c2cc(C(=O)O)c3ccccc3c2)o1	473113584	JLMRSICYMIFZOI-UHFFFAOYSA-N	252.269	4.106	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3ccnc(Cl)c3[nH]2)c1	587161504	ONLSZZIBNMWUHA-MNOVXSKESA-N	287.725	4.022	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2cncc(Cl)c2[nH]1	587956016	XZLJMNFBGXXZRJ-UHFFFAOYSA-N	285.778	4.246	0	1	CIAF	
Fc1cccc(-c2cnc3cnc(-c4ccccc4)cn23)c1	653668942	ZQYBFZNZLFRLLH-UHFFFAOYSA-N	289.313	4.202	0	1	CIAF	
CC1=CC[C@@H]2C3=C(CC[C@@H]2C)[C@H](O)C[C@]2(C)CC[C@@H]1[C@@H]32	2356716964	COOIOOAAKZCNGX-GENYTFGNSA-N	272.432	4.476	0	1	CIAF	
CCC(=O)[C@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C(C)C)cc1)N2	22504	CANHDSFHJWZGEY-IMBTUZDBSA-N	285.431	4.013	0	1	CIAF	
C[C@H](c1ccc(O)cc1F)[C@@H](C)c1ccc(O)cc1F	27896266	MOCYAUILSPLTEP-AOOOYVTPSA-N	278.298	4.283	0	1	CIAF	
CCCCc1ccc(C2C(=O)CCCCCC2=O)cc1	28759426	QURFIUQBKSQSSL-UHFFFAOYSA-N	272.388	4.215	0	1	CIAF	
CCCCc1c(-c2cnccn2)ssc1=S	147358412	NSZQDZZRUDOQIK-UHFFFAOYSA-N	268.432	4.339	0	1	CIAF	
CC1(C)N[C@@H]2C[C@@]3(C=Nc4ccccc43)[C@@]3(C)CC[C@H]1C[C@@H]23	257502398	OHXDSOCCYBBGAP-ONFRNOCGSA-N	294.442	4.217	0	1	CIAF	
FC(F)(F)[C@@H]1CCCc2nc3cccc4c3c(c21)CC4	587210008	AJUOPWXMOBLGHF-LLVKDONJSA-N	277.289	4.316	0	1	CIAF	
Cc1c(-c2ccc(F)cn2)[nH]c2ccc(F)c(Cl)c12	587631084	WYSFNOWDJWTVOD-UHFFFAOYSA-N	278.689	4.470	0	1	CIAF	
c1ccc(-c2cc3nn(-c4ccccc4)cc3cn2)cc1	1857768135	XIXMLDWYCBVNAZ-UHFFFAOYSA-N	271.323	4.088	0	1	CIAF	
CC1(C)C=Cc2ccc3c([nH]c4cc(O)c(C=O)cc43)c2O1	13399310	GARDKJDDEDZERK-UHFFFAOYSA-N	293.322	4.023	0	1	CIAF	
CN1CCc2cc(Cl)c(O)cc2[C@H](C2=CCCCC2)C1	27321882	OMWXLIIUEOVDML-HNNXBMFYSA-N	291.822	4.118	0	1	CIAF	
CCc1ccc(O)c(C(=O)c2cccc3ccccc23)c1	28760802	NPCXHLGQMKQJMV-UHFFFAOYSA-N	276.335	4.339	0	1	CIAF	
CN(C)[C@H]1C[C@H](c2ccc(F)c(F)c2)c2ccccc21	29482138	AQPODZLKHFVDGO-PBHICJAKSA-N	273.326	4.103	0	1	CIAF	
CO[C@@H]1OC(c2ccccc2)=Cc2nc3ccccc3cc21	49035404	UWSPHANAEOKRRQ-LJQANCHMSA-N	289.334	4.408	0	1	CIAF	
COc1ccc(Oc2cc(NC3CCCCC3)ncn2)cc1	82067516	VHMATFBQJCJXTA-UHFFFAOYSA-N	299.374	4.022	0	1	CIAF	
O/C(=C/c1ccccn1)c1ccc(Cl)cc1Cl	100055132	LKUJQFJOBRJQEL-MDWZMJQESA-N	266.127	4.445	0	1	CIAF	
S=C1COc2ccccc2CN1c1ccc(Cl)cc1	103203235	ULDRDGNAEXAEEV-UHFFFAOYSA-N	289.787	4.066	0	1	CIAF	
O=Cc1c(Nc2ccccc2)oc2cc(Cl)ccc2c1=O	169328372	WWIFTBTXGLGLGJ-UHFFFAOYSA-N	299.713	4.003	0	1	CIAF	
Cn1cc(Cc2[nH]c3ccccc3c2C=O)c2ccccc21	299824592	CMFUZBUFEXLHQF-UHFFFAOYSA-N	288.350	4.063	0	1	CIAF	
CC(C)(C)c1cccc2nc(-c3cccc(CO)c3)[nH]c12	586895410	ZQQNEXXPSBMXPC-UHFFFAOYSA-N	280.371	4.020	0	1	CIAF	
Cc1cc2nc(C(F)(F)c3ccccn3)[nH]c2cc1Cl	587088767	BMUSNFJVRGXCTH-UHFFFAOYSA-N	293.704	4.060	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1cccc(C)c1C)O2	587405963	OPJFDIYUQBOKDU-IBGZPJMESA-N	295.382	4.075	0	1	CIAF	
CCCOc1ccccc1-c1[nH]c2cc(F)ccc2c1N	587635478	INPJPLRZKYVCAT-UHFFFAOYSA-N	284.334	4.345	0	1	CIAF	
Cc1cc2nc(COC/C=C/c3ccccc3)[nH]c2cc1F	587781158	QZGXZMWEGCXSAB-VMPITWQZSA-N	296.345	4.240	0	1	CIAF	
CN(C)c1ccc(-c2nc3ccccc3c3cc[nH]c23)cc1	1857747098	SKNKRTFLTCPMNI-UHFFFAOYSA-N	287.366	4.449	0	1	CIAF	
Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@@H](C(C)C)[C@H]2C1	2356284076	MXMBNQJGJFSEPP-AHIWAGSCSA-N	260.377	4.391	0	1	CIAF	
CC[C@H]1Oc2c(ccc(O)c2C)-c2ccc(O)c(C)c21	13977781	IAFZPZLQCDKQGG-OAHLLOKOSA-N	270.328	4.225	0	1	CIAF	in-vivo
O=C(CC[C@@H]1CN2CCC1CC2)c1cc2ccccc2s1	27212094	CDAVRNSZZUNKKJ-OAHLLOKOSA-N	299.439	4.206	0	1	CIAF	
CCC1=C[C@@H]2C[C@@H](C1)Cc1nc3ccccc3c(N)c12	100901701	JTXWLCKLIIRZKL-CHWSQXEVSA-N	264.372	4.203	0	1	CIAF	
CCCN(CCC)[C@@H]1CCC2=C(N=O)CCC[C@H]2C1	169717749	SZWSFWTZDMZIJS-UONOGXRCSA-N	264.413	4.482	0	1	CIAF	
Cc1cc(Cl)cc2nc(C3(c4ccccc4O)CC3)[nH]c12	586896701	JYRRTYDAXLLDDI-UHFFFAOYSA-N	298.773	4.310	0	1	CIAF	
COc1cccc2[nH]c(-c3cc4c(s3)CC[C@@H](C)C4)nc12	587033213	HGGKOIIGDZHBDY-SNVBAGLBSA-N	298.411	4.425	0	1	CIAF	
CSc1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c1	587089928	JHPXTBJOVWOQNN-SECBINFHSA-N	298.692	4.208	0	1	CIAF	
CC(C)[C@@H](c1nc2cc(Cl)cc(Cl)c2[nH]1)N(C)C	587198307	FDIGZNKOEIXJPO-LBPRGKRZSA-N	286.206	4.128	0	1	CIAF	
C[C@@]1(c2ccccc2)Cc2nc3cccc4c3c(c2C1)CC4	587215423	NREYQLNSZPQGRI-NRFANRHFSA-N	285.390	4.390	0	1	CIAF	
Nc1ccc(/C=C/c2nc3cc4ccccc4cc3[nH]2)cc1	587251489	GEFFUCZXBZXFLP-JXMROGBWSA-N	285.350	4.469	0	1	CIAF	
CCC[C@]1([C@H](C)CC)CC(=O)c2cc(C)cc(N)c2O1	587404244	VNPGAURJRQWCHZ-SJKOYZFVSA-N	275.392	4.127	0	1	CIAF	
Cc1[nH]c2cc(Cl)c(F)cc2c1CC(F)(F)F	587630089	RBHGWRXDPZAMLU-UHFFFAOYSA-N	265.637	4.374	0	1	CIAF	
COc1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1	587951017	IIVXUMNGCCJTAP-UHFFFAOYSA-N	294.354	4.170	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2cc(Cl)nc(Cl)c2[nH]1	587966124	AVKBTLFGHXAYLD-HTQZYQBOSA-N	282.174	4.334	0	1	CIAF	
Fc1cccc2c1[C@@H](C1CCCCC1)n1cncc1-2	1857617179	QATDUWMUWYMNES-MRXNPFEDSA-N	256.324	4.172	0	1	CIAF	
CC(=O)O[C@@H]1C=C(C)[C@](C)(CCc2ccoc2)[C@@H](C)C1	2356425655	HZTWUUKRDYBPMK-XKQJLSEDSA-N	276.376	4.136	0	1	CIAF	
C1=C(c2ccc(-c3ccccc3)nc2)[C@@H]2CC[C@H](CC1)N2	26722152	GGSJOBXYOUMOBW-LPHOPBHVSA-N	276.383	4.046	0	1	CIAF	
CC(C)(C)c1ccc(-c2sc3cccc[n+]3c2O)cc1	29407025	HJJHPCDSBBZICI-UHFFFAOYSA-O	284.404	4.157	0	1	CIAF	
CCNc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)[C@@H](C2)[C@@H]1C	29550565	OLPQWIWZIFECJG-GKCIPKSASA-N	298.474	4.053	0	1	CIAF	
Cc1cc(-c2ccccc2Oc2ccccc2)c[nH]c1=O	218597235	ZQYOXBNCDYICCV-UHFFFAOYSA-N	277.323	4.143	0	1	CIAF	
COc1ccc2cc(-c3ccc(OC)c(C=O)c3)ccc2c1	299822670	AYQSVOIGUZSKIQ-UHFFFAOYSA-N	292.334	4.337	0	1	CIAF	
Cc1ccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2n1	587023814	PQJNYIPJNOVVPP-UHFFFAOYSA-N	292.367	4.057	0	1	CIAF	
Oc1c(F)cc(F)cc1-c1nc2cc(Cl)c(F)cc2[nH]1	587134675	UTGLRYUUXQUOLP-UHFFFAOYSA-N	298.651	4.006	0	1	CIAF	
CSc1ccc2nc(Cc3cc(C)ccc3C)[nH]c2c1	587959723	SXHFTANQTKUYTO-UHFFFAOYSA-N	282.412	4.492	0	1	CIAF	
CC(C)Cc1cc(C(C)(C)C)ccc1OC(=S)N(C)C	12473309	PYWSJZNOGLPTTO-UHFFFAOYSA-N	293.476	4.408	0	3	CIAF	
Cc1cc(C)c2c(n1)c(C)cc1c2c(C)c(C)n1C	105144	VQADEVJALGJSPO-UHFFFAOYSA-N	252.361	4.269	0	1	CIAF	
Cc1cccc(Nn2cnc(C)c2-c2ccccc2)c1	3641458	QTHXKUDOCGYFHF-UHFFFAOYSA-N	263.344	4.042	0	1	CIAF	
O=C(c1cc2ccccc2nc1-c1ccco1)C(F)(F)F	4917617	XOARBDUOWXPGCG-UHFFFAOYSA-N	291.228	4.240	0	1	CIAF	
CC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCC2	13741430	YKJXQZGJGDTEOC-AWEZNQCLSA-N	298.382	4.156	0	1	CIAF	in-vivo
Fc1ncccc1[C@H]1CCC2=C(C1)C(=C1N=NN=N1)N=N2	42920314	DIAMRJUNTCSENA-ZETCQYMHSA-N	283.270	4.210	0	1	CIAF	
S=C(Nc1ccccc1)OCC1(c2ccccc2)CC1	45496473	FUWIVFUMUMXCTK-UHFFFAOYSA-N	283.396	4.132	0	1	CIAF	
CCCNC(=O)c1cccc(-c2ccc(OCCC)cc2)c1	84688190	DRMSEVVUICQWIH-UHFFFAOYSA-N	297.398	4.282	0	1	CIAF	
CCC1=C[C@H]2Cc3nc4ccccc4c(N)c3[C@H](C1)C2	100833268	RNTAEWUQJLKDIO-CHWSQXEVSA-N	264.372	4.203	0	1	CIAF	
CC(C)(C)/C(=C/c1ccc(Cl)cc1)C(=O)n1ccnc1	103181553	DHCKGGFLMNQVCH-GXDHUFHOSA-N	288.778	4.306	0	1	CIAF	
CC[C@]1(O)C[C@@H](c2ccccc2)N(C)[C@@H](c2ccccc2)C1	254076532	IQHJPMRZLRSPJV-ACDBMABISA-N	295.426	4.336	0	1	CIAF	
CCCc1ccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587406462	RFBIEFGWUKVMKF-SFHVURJKSA-N	295.382	4.236	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](C)(CC(C)C)CC2=O	587489125	MKGKHPJGRWYHGH-QGZVFWFLSA-N	276.376	4.115	0	1	CIAF	
CN(C)CCCNc1ccc(-c2cc(Cl)ccc2F)o1	1772602400	CFSBTFZUQWNPQV-UHFFFAOYSA-N	296.773	4.103	0	1	CIAF	
CC[C@H]1C(=O)C[C@@H]2CCN(CCC(C)C)[C@@H]3CCC[C@H]1[C@@H]23	1772651902	BAZOTVNRHDWMHH-SEFVSHJNSA-N	291.479	4.138	0	1	CIAF	
CCOC(=O)N(O)c1ccc(C=Cc2ccccc2)cc1	1857623234	BRVVBAZNCCXLPO-UHFFFAOYSA-N	283.327	4.209	0	1	CIAF	
C[C@@H]1C(=O)[C@@H](C)[C@H](c2cccs2)N[C@@H]1c1cccs1	3894954	MUTNIEJDQJDXMD-TXFQPVFDSA-N	291.441	4.037	0	1	CIAF	
c1ccc([C@@H](NC2=NCCCCC2)C2CCCC2)cc1	39200580	DNEGCNRYQPHUNY-GOSISDBHSA-N	270.420	4.480	0	1	CIAF	
O=c1c2ccccc2sn1-c1cccc(C(F)(F)F)c1	66138623	ROHBTCZGZVBWBB-UHFFFAOYSA-N	295.285	4.071	0	1	CIAF	
CCCC[C@H](CC)C/C(=C/[C@@]1(CC)OC(=O)C[C@@H]1O)CC	238767862	LXZFHDASUHPSMA-GEADZWDZSA-N	296.451	4.386	0	1	CIAF	
COc1cccc([C@@H](C)Cc2nc3ccc(F)cc3[nH]2)c1	587930013	FFPQZPPSAOTOKZ-NSHDSACASA-N	284.334	4.057	0	1	CIAF	
Clc1cncc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12	587964964	LCASFOZJAJEKIX-UHFFFAOYSA-N	299.805	4.451	0	1	CIAF	
C/C(=C\c1nc2cccc(C(=O)O)c2[nH]1)C1CCCCC1	587968775	UALIBSGLQCQTFO-ZHACJKMWSA-N	284.359	4.245	0	1	CIAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H](C)CCC(=C(C)C)[C@H]2C=C1C	2356681701	COZXYLPUTNJTGH-GAEVZRCVSA-N	262.393	4.267	0	1	CIAF	
Cc1ccsc1-c1ncnn1-c1cccc(Cl)c1C	227007	FCMHJKLZTUCLNH-UHFFFAOYSA-N	289.791	4.266	0	1	CIAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](OC(=O)/C=C/c1ccccc1)C2	12671023	ACTRLDZRLKIJEH-CYIVYTTFSA-N	284.399	4.458	0	1	CIAF	
Cc1cccc(-c2[nH]ncc2-c2ccc(Cl)cc2)n1	13526640	HTVAFUKFRNIMHR-UHFFFAOYSA-N	269.735	4.101	0	1	CIAF	
Clc1ccccc1/C=C\C1(c2ccccc2)OCCO1	31900439	GWTDYTWDOROIAI-KHPPLWFESA-N	286.758	4.253	0	1	CIAF	
CC1=C[C@@H]2Cc3nc4oc(C5CCC5)nc4c(N)c3[C@@H](C1)C2	100092947	FFROGMLNYYLPGP-JQWIXIFHSA-N	295.386	4.069	0	1	CIAF	
CC1=NN(c2ccc(Cl)cc2)[C@@H](c2ccc(O)cc2)C1	299833692	VWQAZPGQTAOGSZ-MRXNPFEDSA-N	286.762	4.373	0	1	CIAF	
Cc1c(Cl)ccc2nc([C@@H]3C[C@@H](C)CCO3)[nH]c12	586917974	YYNFPYIKXGWYQD-UFBFGSQYSA-N	264.756	4.012	0	1	CIAF	
CCOc1ccc(OCC)c(-c2nc3cccc(C)c3[nH]2)c1	587778711	QCKGYDVOHNRRBC-UHFFFAOYSA-N	296.370	4.336	0	1	CIAF	
Fc1ccc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963103778	LOOYIPXHEHCDRW-FUHWJXTLSA-N	285.337	4.075	0	1	CIAF	
C[C@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1C=CC=CC(=O)O	2356397556	DUGGXGNWQZWAAS-FFZGVQJCSA-N	274.404	4.304	0	1	CIAF	
CC(C)c1cc2c(cc1O)[C@@H]1C[C@@H](O)CC(C)(C)[C@@H]1CC2	2356506080	AJSGWTLZEUBGFV-XOKHGSTOSA-N	288.431	4.343	0	1	CIAF	
O=C(NC/C(Cl)=C/Cl)Nc1cccc2c1CCCC2	6513256	PPRWSTOZNNTELC-FLIBITNWSA-N	299.201	4.006	0	1	CIAF	
Cc1cnc(CSc2nc3cc(C)ccc3[nH]2)c(C)c1	29475518	JBVQNMQRSZCTPG-UHFFFAOYSA-N	283.400	4.175	0	1	CIAF	
Clc1ccc(Cc2noc(NC3CCCCC3)n2)cc1	66259755	VCSRCHPCFSFVRM-UHFFFAOYSA-N	291.782	4.058	0	1	CIAF	
COc1ccc(/C=C/c2cc(OC)c(F)c(OC)c2)cc1	84708639	BIPHLRRRXNLVAP-SNAWJCMRSA-N	288.318	4.022	0	1	CIAF	
Cc1ccc(C(=O)n2c3ccccc3c3ccccc32)nc1	95771530	XESAJRQBGOPCGO-UHFFFAOYSA-N	286.334	4.186	0	1	CIAF	
Cc1ccc2c(c1)CCCN2c1nc(C)nc2ccccc12	103250692	CIYQOWVBJMHHJC-UHFFFAOYSA-N	289.382	4.331	0	1	CIAF	
Clc1ccccc1O[C@H](CC1CNC1)c1ccccc1	299835298	DCSFZFQYIIRZFM-QGZVFWFLSA-N	287.790	4.070	0	1	CIAF	
c1ccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2c1	587023645	NUJXYAUSXCFRQY-UHFFFAOYSA-N	277.352	4.353	0	1	CIAF	
O=C(CC(F)(F)F)c1coc2ccc(Cl)cc12	587277797	CPSLSZXRVMNOLJ-UHFFFAOYSA-N	262.614	4.221	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2c(C)ccnc2[nH]1	587952920	YAPRKKIECBCILD-UBHSHLNASA-N	287.407	4.313	0	1	CIAF	
CN(C/C=C/C1CCCC1)Cc1ccc2c(c1)OCCC2	1772630198	KAVMSJKIQPISAI-XBXARRHUSA-N	285.431	4.190	0	1	CIAF	
Cc1cc(C)c(N[S@@](=O)c2ccc(Cl)cc2)c(C)c1	6484281	LDBGOSHNIGEFLX-LJQANCHMSA-N	293.819	4.400	0	1	CIAF	
CSc1cc(-c2ccc(C)cc2)c(C(=O)O)s1	6522790	LUJHRHCZCLRSSC-UHFFFAOYSA-N	264.371	4.144	0	1	CIAF	
NC(=O)c1ccccc1Nc1ccc(-c2ccccc2)cc1	43120110	AYZCOXNCXGKMLO-UHFFFAOYSA-N	288.350	4.196	0	1	CIAF	
COc1ccc2nc(-c3ccc([18F])cc3)sc2c1	101715167	FFMONRZWRJLZNE-HUYCHCPVSA-N	258.308	4.111	0	1	CIAF	
NC[C@]1(c2ccccc2)CC[C@H](OCc2ccccc2)CC1	299847322	NQNYRAXPHJLHJR-MXVIHJGJSA-N	295.426	4.043	0	1	CIAF	
CSc1ccc(-c2csc([C@H]3CCOC3)n2)cc1	587924536	BQHPQPXJYWJURF-NSHDSACASA-N	277.414	4.036	0	1	CIAF	
O=NC=C1C=CC=CN1Cc1csc2ccccc12	1857618988	CHQBVORNYCPTRQ-UHFFFAOYSA-N	268.341	4.395	0	1	CIAF	
Cc1cc(NCCCN(C)C)ccc1-c1ccccc1	27898283	XHGALGDNWIYVCF-UHFFFAOYSA-N	268.404	4.026	0	1	CIAF	
COc1c(C)cc(-c2nc3ccccc3o2)cc1C	28964964	UISBVINLKXYYPJ-UHFFFAOYSA-N	253.301	4.120	0	1	CIAF	
Cc1cccc(C(C)C)c1Nc1ccccc1CC(=O)O	29060913	GMJRBMWEVFPLBS-UHFFFAOYSA-N	283.371	4.489	0	1	CIAF	
CCCCC[C@H](C)NCc1coc(-c2ccccc2O)n1	72102284	UFYIEMXKBWIDAF-ZDUSSCGKSA-N	288.391	4.106	0	1	CIAF	
Fc1ccc(C2=NO[C@@H]3CCCC[C@@H]23)c(C(F)(F)F)c1	95574299	IRCHMBHSSBPTQR-ZYHUDNBSSA-N	287.256	4.138	0	1	CIAF	
Clc1cnc2[nH]c([C@H]3Cc4ccccc4S3)nc2c1	587041236	ATDOANGXFVCCBO-GFCCVEGCSA-N	287.775	4.001	0	1	CIAF	
Cc1ccnc2[nH]c(-c3cccc(F)c3C(F)(F)F)nc12	587098556	SNBNDAGOFCIAMV-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
O=C(c1ncsc1C(F)(F)F)c1coc2ccccc12	587280877	FMLBBJSIESFIMF-UHFFFAOYSA-N	297.257	4.139	0	1	CIAF	
CCc1ccc2nc(COc3cc(C)cc(C)c3)[nH]c2c1	587565002	SSMZTVODMFJVCA-UHFFFAOYSA-N	280.371	4.321	0	1	CIAF	
CC=CC=CC=CC=CCCC=CC(=O)NCC(C)C	2356283948	HXUFAKLGSJIPOR-UHFFFAOYSA-N	273.420	4.340	0	1	CIAF	
C[C@]12CCC([P@@H](=O)O)=CC1=CCc1cc(Cl)ccc12	26398330	UAUZBNZBYMGCIQ-HNNXBMFYSA-N	294.718	4.225	0	1	CIAF	
Oc1ccc(C(=Cc2ccncc2)c2ccc(O)cc2)cc1	27106129	ZINOVVOZJYPFQD-UHFFFAOYSA-N	289.334	4.082	0	1	CIAF	
C[C@@H](c1ccc(O)cc1F)[C@@H](C)c1ccc(O)cc1F	27896269	MOCYAUILSPLTEP-NXEZZACHSA-N	278.298	4.283	0	1	CIAF	
Fc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1	29233544	HZNLAMZISGJFRY-ZWKOTPCHSA-N	267.347	4.108	0	1	CIAF	
Fc1ccc([C@@H]2CN3CCC[C@H]3c3ccccc32)cc1	29233557	HZNLAMZISGJFRY-ROUUACIJSA-N	267.347	4.108	0	1	CIAF	
CNC[C@@H]1[C@@H](c2ccc3cc(F)ccc3c2)[C@@H]2CC[C@@H]1C2	100966400	HSALZIQGHGTBLM-JZGRTCEGSA-N	283.390	4.328	0	1	CIAF	
CCCC(CCC)NC(=O)Nc1ccccc1Cl	114428675	PLQIOBJBRHVWCK-UHFFFAOYSA-N	268.788	4.430	0	1	CIAF	
Cc1cc2nc(-c3cc(N)cc4ccccc34)[nH]c2cc1F	587252164	SAKSOAPNCRQGMP-UHFFFAOYSA-N	291.329	4.413	0	1	CIAF	
Cc1cccc(NC(=O)c2c(C)[nH]c3cc(F)ccc23)c1C	587636011	XDTINEXLRHDFSI-UHFFFAOYSA-N	296.345	4.485	0	1	CIAF	
Cc1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)cn1	587922182	LEBCUKOCSAKDQS-UHFFFAOYSA-N	288.322	4.459	0	1	CIAF	
Cc1cn(CCNc2ccccc2-c2cccc(F)c2)cn1	1772653907	HYSOTTPHXXWMBN-UHFFFAOYSA-N	295.361	4.110	0	1	CIAF	
CC1=C2C=C3CC[C@H]4[C@](C)(CC[C@H]5C[C@]54C)[C@H]3C[C@@H]2OC1=O	2356563056	OSULXBNEGGTCCA-NHBWYDCSSA-N	298.426	4.411	0	1	CIAF	
c1ccc([C@H]2CO[C@]3(CCCN[C@@H]3c3ccccc3)C2)cc1	26657555	WJRYRJACQITXQC-VAMGGRTRSA-N	293.410	4.054	0	1	CIAF	in-vivo
CCOC(=O)c1ncc2[nH]c3cccc(C(C)C)c3c2c1C	38192536	QYVAHJKGJWJCBP-UHFFFAOYSA-N	296.370	4.325	0	1	CIAF	
COc1ccc(O)c2c1C/C=C(\C)CC/C=C(\C)C2	38678246	SZKZGGBNARQQFB-GTAKWKLUSA-N	258.361	4.172	0	1	CIAF	
Clc1ccc2c(c1)C[C@@H](Cc1ccccc1)CO2	43018912	REVYZDNHPARBIL-CYBMUJFWSA-N	258.748	4.134	0	1	CIAF	
CCc1ccc(/C=C2/C=C(Cc3ccccc3)C(=O)O2)cc1	103201183	OWMCHCDGUKUNFS-UYRXBGFRSA-N	290.362	4.316	0	1	CIAF	
O=C(Nc1ccccc1Cl)c1ccc2cc(O)ccc2c1	220929417	AKHWBZSWOPESCZ-UHFFFAOYSA-N	297.741	4.451	0	1	CIAF	
Nc1sc2ccccc2c1Nc1cccc(F)c1	223028467	SNKXSFZTIXJVAX-UHFFFAOYSA-N	258.321	4.366	0	1	CIAF	
Oc1ccc(O)c([C@@]2(c3ccccc3)C[C@H]3CC[C@H]2C3)c1	261162310	RBURFIVZIQBDSJ-ZUEVXXBESA-N	280.367	4.204	0	1	CIAF	
FC(F)(F)c1ccc2nc(C3=CCCC3)[nH]c2c1	586885461	UZUJLZQQAUPTJY-UHFFFAOYSA-N	252.239	4.149	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2cc(Cl)c(F)cc2[nH]1	586887385	GMWYFVZTWISJMT-WPPNPWJKSA-N	252.720	4.259	0	1	CIAF	
CC1(C)COc2c(-c3nc4cccc(F)c4[nH]3)cccc21	586912358	QVGCJEKBKLJUNF-UHFFFAOYSA-N	282.318	4.039	0	1	CIAF	
FC(F)(c1ccccn1)c1nc2cc3ccccc3cc2[nH]1	587090836	ZHFOXTPGBVPDFG-UHFFFAOYSA-N	295.292	4.251	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)C[C@@H](C1CCCC1)C4)CC2	587215962	XMNLJLHXQXVSAM-AWEZNQCLSA-N	263.384	4.238	0	1	CIAF	
Cc1c(CC(=O)C(F)(F)F)[nH]c2c(C)cc(Cl)cc12	587624620	PXDPIQQFENUDAK-UHFFFAOYSA-N	289.684	4.112	0	1	CIAF	
c1ccc(-c2cnc3cnc(-c4cccs4)cn23)cc1	653666584	LFPWXDUFSHACJS-UHFFFAOYSA-N	277.352	4.125	0	1	CIAF	
C=CC=CCC=CCC=CCC=CCC[C@@H](O)[C@H](C)N	2356787195	BGURCEBDLFPFSC-ZWKOTPCHSA-N	275.436	4.056	0	1	CIAF	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)C(N)=O	3978612	AKKQGFKWEDCWJK-MISYRCLQSA-N	299.458	4.306	0	3	CIAF	in-vitro
CC(C)CCN1C(Nc2ccccc2)=NC[C@@H]1CC(C)C	15924655	DGQASVOUFYTRKQ-KRWDZBQOSA-N	287.451	4.231	0	3	CIAF	
CN1CCC(=C2c3ccccc3COc3ccccc32)CC1	27557043	GWALUVXPYMFLHM-UHFFFAOYSA-N	291.394	4.107	0	1	CIAF	
C[C@@H](CCCCCCCCCCC(=O)O)CC(=O)O	38789178	HTLFNPZXCRJHSI-ZDUSSCGKSA-N	272.385	4.083	0	1	CIAF	
O=C(O)CCc1ccc(OCCCCc2ccccc2)cc1	66122745	RGYZWLCPZQKBSH-UHFFFAOYSA-N	298.382	4.106	0	1	CIAF	
C[C@H]1c2c([nH]c3c(Cl)cccc23)C[C@H]2CCN(C)C[C@@H]21	73164922	VEUXYGZLUPKDJO-NQBHXWOUSA-N	288.822	4.049	0	1	CIAF	
CC1=C[C@@H]2Cc3nc4cc(F)cc(F)c4c(N)c3[C@@H](C1)C2	100869907	NKJPXDDMWQSODY-UWVGGRQHSA-N	286.325	4.091	0	1	CIAF	
Oc1cccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c12	587087174	IPBLJDLLQVAYAA-UHFFFAOYSA-N	283.718	4.070	0	1	CIAF	
Fc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1F	587210316	NYYKOZCIJRABTG-UHFFFAOYSA-N	267.278	4.279	0	1	CIAF	
COC(=O)Nc1ccc(-c2nc3c(C)ccc(C)c3[nH]2)cc1	587243204	FVKQPTNJHIQJDC-UHFFFAOYSA-N	295.342	4.025	0	1	CIAF	
O=C1C[C@@]2(CCCC[C@H]2F)Oc2c1ccc1c2CCCC1	587507584	NMDGBNQQQLZXDM-SJLPKXTDSA-N	288.362	4.182	0	1	CIAF	
CC1(C)CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587527422	VHRLZIFKOQBRFU-IBGZPJMESA-N	284.399	4.480	0	1	CIAF	
CN(C/C=C/c1ccco1)Cc1coc2ccccc12	1772603893	BPQOXXKBUZOCCO-GQCTYLIASA-N	267.328	4.171	0	1	CIAF	
CCn1ccc2cc3c(=O)cc(-c4ccccc4)[nH]c3cc21	1857632570	QVVLQJHQXAYJOH-UHFFFAOYSA-N	288.350	4.170	0	1	CIAF	
Cc1cc(O)c([C@@H](C)CCCC(C)(C)O)cc1Cl	2356643875	JXSKGYZXAKXXPS-JTQLQIEISA-N	270.800	4.399	0	1	CIAF	
C[n+]1oc(/C=C/c2ccccc2)cc1/C=C/c1ccccc1	4610336	YHCUQECOTTUTIV-QUMQEAAQSA-N	288.370	4.445	0	1	CIAF	
c1ccc2c(c1)C(=C1CN3CCC1CC3)c1ccccc1-2	26716459	YIDUXCASAXKJEC-UHFFFAOYSA-N	273.379	4.195	0	1	CIAF	
C=Cc1cccc(-c2ccc([C@H](C)C(=O)O)cc2)c1	26835684	VRFXYYPKWQXDFK-LBPRGKRZSA-N	252.313	4.185	0	1	CIAF	in-vivo
C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(N)cc3[C@H]1CC2	45354320	CETJFKFFUITIEB-HRJSJKBJSA-N	271.404	4.221	0	1	CIAF	
Cc1cccc(-c2cc(NCc3ccc(F)cc3)ncn2)c1	82161746	GZCRCYTYPUCVCG-UHFFFAOYSA-N	293.345	4.203	0	1	CIAF	
O/C(=C/c1ccccn1)c1cccc(Cl)c1Cl	100055134	GGJSXQOTIQZEJT-XYOKQWHBSA-N	266.127	4.445	0	1	CIAF	
CCOC(=O)N[C@@H](c1ccccc1)c1ccc(Cl)cc1	198541207	OONZNPURRNJKJG-HNNXBMFYSA-N	289.762	4.176	0	1	CIAF	
CC(C)/C=C\Oc1c2ccoc2cc2oc(=O)ccc12	238785709	ZPSAEGUNYMEKBP-ALCCZGGFSA-N	270.284	4.088	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc(OC(C)C)cc2[nH]1	586889507	LTFMDKSXCLQTOI-LRDDRELGSA-N	258.365	4.254	0	1	CIAF	
Cc1ccc2nc(C3(Cc4ccc(Cl)cc4)CC3)[nH]c2n1	587074082	QXBVRWZPPZMVIT-UHFFFAOYSA-N	297.789	4.194	0	1	CIAF	
Cc1nccc2[nH]c(-c3c(Cl)[nH]c4ccccc34)nc12	587087680	NOFZYYDFPMYVCI-UHFFFAOYSA-N	282.734	4.068	0	1	CIAF	
C[C@H](F)c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587103258	JYBXKTCAETUHGP-JTQLQIEISA-N	277.298	4.477	0	1	CIAF	
COc1c(F)cc(-c2nc3cc(C)c(C)cc3[nH]2)cc1F	587134461	GPGQZVCENDJEKG-UHFFFAOYSA-N	288.297	4.134	0	1	CIAF	
COC(=O)c1ccc2nc(/C=C(/C)CCC=C(C)C)[nH]c2c1	587969174	WBKCDDVAGDQGAG-RAXLEYEMSA-N	298.386	4.499	0	1	CIAF	
CC1=CN(CC(=O)c2ccc(-c3ccccc3)cc2)[CH]C=C1	2356829014	VODGWEOOJSKMSN-UHFFFAOYSA-N	288.370	4.474	0	1	CIAF	
FC(F)(F)c1ccc2c(-c3cc[nH]c3)ccnc2c1	1646076	SKMUNTTVUSRNRM-UHFFFAOYSA-N	262.234	4.249	0	1	CIAF	
O=C(O)CC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1cccnc1	13822074	WDQMLODRNDPFTE-SZLRWATKSA-N	285.387	4.022	0	1	CIAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)C=C[C@H]21	14823432	XNRLDOYMYCGGEX-UWWPHRKUSA-N	262.393	4.101	0	1	CIAF	
Cc1ccccc1-c1nc(CN(C)C2CCCCC2)co1	72186603	LTURNKMRGYMBSE-UHFFFAOYSA-N	284.403	4.415	0	1	CIAF	
c1csc(-c2nnc(CCc3c[nH]c4ccccc34)o2)c1	96917128	NITSSHLAOMUAQM-UHFFFAOYSA-N	295.367	4.065	0	1	CIAF	
Cc1cc(C)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	144684873	NNEUHXUJYOHKLJ-OAHLLOKOSA-N	278.273	4.082	0	1	CIAF	
C/C=C/c1ccc2c(c1)C[C@H](c1ccc(O)cc1)O2	238758451	OJEPALWXTVNKBW-RCAFFNEUSA-N	252.313	4.102	0	1	CIAF	
Cc1cc2c(cc(O)c3c(=O)cc(-c4ccccc4)oc32)o1	474602223	ATEBPIVIGFANOA-UHFFFAOYSA-N	292.290	4.220	0	1	CIAF	
CSCCC(=O)c1coc2ccc(Cl)cc12	587278475	HKXVXODGBHHWLX-UHFFFAOYSA-N	254.738	4.022	0	1	CIAF	
COc1cc2nc([C@@H]3CC=CC[C@H]3C)[nH]c2cc1Cl	587968247	XMKDMZDUGOGROA-NXEZZACHSA-N	276.767	4.295	0	1	CIAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)C2(CC(C(C)C)C2)N1	962942151	BNELXFASAQRPPH-SHYRYGCCSA-N	282.431	4.354	0	1	CIAF	
CC(C)[C@H]1C(=O)C[C@H](c2ccccc2)N[C@H]1c1ccccc1	2568862	LXVGVXNRKSJPEM-HOJAQTOUSA-N	293.410	4.304	0	1	CIAF	
CCC(=O)c1cc(O)cc2cc(-c3ccc(O)cc3)oc12	28366344	AVFDXNWSUAKMFB-UHFFFAOYSA-N	282.295	4.104	0	1	CIAF	
Cc1ccccc1NC(=N)N[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C	34362825	XNPIPCPSLVREEH-SIIHOXLZSA-N	285.435	4.146	0	1	CIAF	
Cc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)O2)cc1	40937835	QYNIUORIYZLHMU-OAHLLOKOSA-N	273.719	4.056	0	1	CIAF	
Cc1cc(C)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	144684668	NNEUHXUJYOHKLJ-HNNXBMFYSA-N	278.273	4.082	0	1	CIAF	
CCc1c(F)cncc1-c1nc2ccc(F)cn2c1C1CC1	221925844	WWCCZWUYPUNELD-UHFFFAOYSA-N	299.324	4.114	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3sc(C4CC4)nc3C)nc2c1	587011767	KCHOIJHALCEHKA-UHFFFAOYSA-N	287.363	4.320	0	1	CIAF	
CC(C)(C)c1ccc2nc(Cc3cc(N)ccc3F)[nH]c2c1	587141378	PQTJGKUZTVMOJW-UHFFFAOYSA-N	297.377	4.173	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3c(Cl)ccnc3[nH]2)c1	587162540	WSMAAVHAQTVCBH-MNOVXSKESA-N	287.725	4.022	0	1	CIAF	
Cc1cc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c2cc1F	587195038	FIHMOTCYCSETJM-LBPRGKRZSA-N	297.377	4.228	0	1	CIAF	
CCCc1c(-c2ccccn2)[nH]c2cc(F)ccc12	587637276	ZLOCHARTNAPGOR-UHFFFAOYSA-N	254.308	4.322	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2cc3nc(O)[nH]c3cc2[nH]1	587968776	UAORUXRUNCTUFM-XFFZJAGNSA-N	296.374	4.295	0	1	CIAF	
Cc1c(F)ccc2c1[C@](C)(C1CCC(F)(F)CC1)NCC2	962297691	KTVWZGMPYGAURA-INIZCTEOSA-N	297.364	4.321	0	1	CIAF	
c1ccc2c(c1)C[C@H]1c3cc(CC4CC4)sc3CCN1C2	1857629065	FEXZJXDWUBUZPB-SFHVURJKSA-N	295.451	4.356	0	1	CIAF	
CC(C)=CCCC(C)=CCC[C@@](C)(O)[C@@H]1COC(C)(C)O1	2356690632	FKEAHKJGDUNXFE-FUHWJXTLSA-N	296.451	4.362	0	1	CIAF	
Cn1ccc2c(N3CCCC3)cc3c(c21)[C@@H]1CC[C@@H]3C1	102872925	KCMVWDIZXBBHTE-CHWSQXEVSA-N	266.388	4.143	0	1	CIAF	
CN1CC[C@@]2(c3ccc(Cl)cc3)C[C@H]1Cc1ccccc12	299846598	GXTIAAYTSBCGCJ-MJGOQNOKSA-N	297.829	4.276	0	1	CIAF	
Cc1cccc2nc(CSCc3ccsc3)[nH]c12	587026864	ZOFKFKPKDFEAAN-UHFFFAOYSA-N	274.414	4.366	0	1	CIAF	
O=C(c1coc2ccc(Cl)cc12)[C@@H]1COc2ccccc21	587277782	BQKSIRYBWMYGNW-CYBMUJFWSA-N	298.725	4.445	0	1	CIAF	
CCC[C@]1(C(C)(C)C)CC(=O)c2cc(C)cc(N)c2O1	587403188	KQZZWFDBUYRADP-QGZVFWFLSA-N	275.392	4.127	0	1	CIAF	
CCCc1ccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587406460	RFBIEFGWUKVMKF-GOSISDBHSA-N	295.382	4.236	0	1	CIAF	
CC[C@@]1(C2CCCCC2)CC(=O)c2cc(C)cc(N)c2O1	587406535	SHBDQAKVXSGEES-SFHVURJKSA-N	287.403	4.272	0	1	CIAF	
Cc1c(F)ccc2c1[C@@](C)(C1CCC(F)(F)CC1)NCC2	962297701	KTVWZGMPYGAURA-MRXNPFEDSA-N	297.364	4.321	0	1	CIAF	
CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)[C@]2(C)CCC=C(C)C	2356462867	HRFOLYMTTOKYPM-QBPKDAKJSA-N	264.409	4.491	0	1	CIAF	
Nc1sc2c(c1C(=O)c1cccc(Cl)c1)CCCC2	4121	ZDKCOMYYIRYSIN-UHFFFAOYSA-N	291.803	4.094	0	1	CIAF	
CC1(C)C[C@H]1c1cc2cc3ccoc3cc2oc1=O	5762503	IXLICOBIKMGSAV-LBPRGKRZSA-N	254.285	4.053	0	1	CIAF	biogenic
C[C@@H]1[C@@H]2Cc3ccccc3[C@@]1(C)CCN2Cc1ccccc1	13742437	QAAXWTHVNTVMCJ-CZAAIQMYSA-N	291.438	4.411	0	1	CIAF	
CC(C)c1cccc2c([C@@H](O)C3CC3)cc(C(=O)O)c-2c1	26716466	ZUARCLPPMSRYAJ-KRWDZBQOSA-N	284.355	4.056	0	1	CIAF	
c1coc(-c2ccc(OCCCN3CCCCC3)cc2)c1	72179332	WZSXQZNHMKLIIQ-UHFFFAOYSA-N	285.387	4.201	0	1	CIAF	
CC1(C)O[C@@]2([C@@H]3CCCC4(CCCC4)C3)CC[C@@H]1[C@H](N)C2	85543316	ZDWHBHMQGDULJZ-NNFUDEMPSA-N	291.479	4.412	0	1	CIAF	biogenic,in-vitro
CCNC(=O)Nc1nc2ccc(-c3ccccc3)cc2s1	95603282	DVZXCQZMVTXIBQ-UHFFFAOYSA-N	297.383	4.105	0	1	CIAF	
CCCCOc1ccc(C2=NC(C)(C)CN2)c2ccccc12	169322350	SVZRFSMLNSZUOY-UHFFFAOYSA-N	296.414	4.147	0	1	CIAF	
CC(=O)Nc1ccc2c(c1)[nH]c1cc(C(F)(F)F)ccc12	169353089	NVDIGLZKFPHVSV-UHFFFAOYSA-N	292.260	4.298	0	1	CIAF	
O=C(O)CCCCCCCCCCC/C=C\CCO	224879377	KSVKDCZFMSPDOL-LUAWRHEFSA-N	270.413	4.301	0	1	CIAF	
COc1ccc(-c2ccc3cc(O)ccc3c2)cc1OC	299830745	NXNUOEBQCXEDED-UHFFFAOYSA-N	280.323	4.230	0	1	CIAF	
CCC(C)(C)c1ccc(-c2nc3ncccc3[nH]2)cc1	586882007	QHQFSCXHGPYJQL-UHFFFAOYSA-N	265.360	4.313	0	1	CIAF	
c1cc(C2CCC2)ccc1-c1nc2cc3[nH]ncc3cc2[nH]1	586882825	BKXYGLKKFHTNIU-UHFFFAOYSA-N	288.354	4.374	0	1	CIAF	
CC/C=C\CC[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587486068	WWOBXXUGKLFEQF-CFHLNLSMSA-N	288.387	4.425	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12CCO[C@@H](CC)C2	963238129	ZNVALNBGEHQAKJ-AYBZRNKSSA-N	287.447	4.128	0	1	CIAF	
CCCCCc1cc2nn(-c3ccccc3)cc2c(C)n1	1857651658	YPHAMBNBTPLYFC-UHFFFAOYSA-N	279.387	4.462	0	1	CIAF	
C[C@H](OC(=O)C=Cc1ccccc1)c1ccccc1	2356426523	CVEWELHXJQWZIR-AWEZNQCLSA-N	252.313	4.004	0	1	CIAF	
CC(=O)O[C@]1(C)CC[C@@H]2[C@H]([C@@H]3[C@@H](C)CC[C@@H]31)C2(C)C	2356471195	RBKZSYFCQJXCHB-WNAKXVAKSA-N	264.409	4.037	0	1	CIAF	
C[C@@H]1OC(=S)Nc2ccc(-c3cccc(F)c3)cc21	13488868	NAQUDAIOMWNXJF-VIFPVBQESA-N	273.332	4.281	0	1	CIAF	
Oc1cccc([C@]23CCCC[C@H]2CN(CC2CCC2)CC3)c1	27634774	CZZXRUGKUIVBTK-AZUAARDMSA-N	299.458	4.326	0	1	CIAF	
O=C(O)/C=C/c1cc(C2CCCCC2)c(-c2ccccn2)[nH]1	40812341	JFLZDCZXWWPBCT-MDZDMXLPSA-N	296.370	4.222	0	1	CIAF	
COc1ccc(C[C@H]2CC(CCc3ccccc3)=NO2)cc1	40940581	RWRZUCOJSZYXAG-IBGZPJMESA-N	295.382	4.015	0	1	CIAF	
O[C@H]1/C(=C/c2ccccc2)CCCC[C@H]1CN1CCCCC1	40940657	ZTPACSYRPLTUOU-SEHLHDJSSA-N	299.458	4.107	0	1	CIAF	
O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)cc2)s1	64426684	GVAFFKSSHRQPTB-UHFFFAOYSA-N	296.347	4.057	0	1	CIAF	
Cc1ccc(Cl)cc1Nc1nccc(-c2cccnc2)n1	70462938	QHDVYRNIALOKHH-UHFFFAOYSA-N	296.761	4.244	0	1	CIAF	
COc1cccc(-c2cc(NCC3CCCCC3)ncn2)c1	82161017	JBJZIRSCMLLTBL-UHFFFAOYSA-N	297.402	4.144	0	1	CIAF	
COc1cc2nc([C@H]3Cc4ccccc4S3)[nH]c2cc1C	587042405	JHSGJRUWUKYFRQ-MRXNPFEDSA-N	296.395	4.269	0	1	CIAF	
CC(C)[C@@H]1CCCc2nc3cccc4c3c(c2C1)CC4	587214711	DLPNTUHKBCVODY-CQSZACIVSA-N	265.400	4.484	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]3CCCC[C@H]31)O2	587408131	MTQRXVNZCNYQQR-OHNRDTAOSA-N	299.414	4.272	0	1	CIAF	
Cc1ncn(-c2c(C)[nH]c3cc(Cl)c(F)cc23)c1C	587632185	RYHSOEMYUSLXPB-UHFFFAOYSA-N	277.730	4.071	0	1	CIAF	
Cc1cc(O)cc2c1[C@H]1[C@@H]3[C@@H](CC[C@]3(C)O2)C1(C)C	1857644599	DHXCHHGOSNPKTJ-ZUFFMMDNSA-N	258.361	4.001	0	1	CIAF	
c1cc(NCCCCCCCCNc2ccncc2)ccn1	14947248	NGVKMOLIFGNTHM-UHFFFAOYSA-N	298.434	4.341	0	1	CIAF	
CN(C)C[C@@H]1Cc2cccc3c4c(n(c23)C1)CCCCCC4	28096152	AFNOIIFNSZDTJD-HNNXBMFYSA-N	296.458	4.034	0	1	CIAF	
Cc1ccc2oc(-c3cc(NC=O)ccc3Cl)nc2c1	29232170	ANSVAAPLRZVPSA-UHFFFAOYSA-N	286.718	4.025	0	1	CIAF	
Cc1cc2c(cc1F)[C@H](c1cccc3c1CCCC3)NCC2	75735462	RCPBBTNKUPVENB-FQEVSTJZSA-N	295.401	4.248	0	1	CIAF	
CCCCN[C@@H](C)c1cc2c(cc1OC)OC(C)(C)C=C2	96932079	BVARUCMUZAWQLP-ZDUSSCGKSA-N	289.419	4.330	0	1	CIAF	
CN1CC[C@@]23CCCC[C@H]2[C@H]1Cc1ccc(Cl)cc13	164396643	YCKWYXZBMJSNNJ-UAGQMJEPSA-N	275.823	4.028	0	1	CIAF	
O=c1c(-c2ccc3ccccc3c2)cc2ccccc2n1O	299826411	ZVMCOYKPUNJBBI-UHFFFAOYSA-N	287.318	4.059	0	1	CIAF	
CSc1ccc2nc(-c3ccoc3C3CC3)[nH]c2c1	586901504	LSRWNEFKAPEIGT-UHFFFAOYSA-N	270.357	4.422	0	1	CIAF	
Cc1cc(F)c2nc(-c3ccc(Cl)cc3)[nH]c2c1	587070763	WSCDFRAWIYXBAB-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
C(=C/c1cccc2ccccc12)\c1nc2cccnc2[nH]1	587968673	NRFIXGMXUIXCRD-ZHACJKMWSA-N	271.323	4.282	0	1	CIAF	
CC=Cc1ccc2c(c1)C[C@H](c1ccc(O)cc1)O2	2356490590	OJEPALWXTVNKBW-QGZVFWFLSA-N	252.313	4.102	0	1	CIAF	
C[C@]1(O)CCC[C@]2(C)[C@@H]3CC[C@]4(C)CCO[C@@H]4C3=CC[C@@H]12	2356719713	FWTKVIBNWCLLSZ-UPGMHYFXSA-N	290.447	4.079	0	1	CIAF	
c1ccc([C@]2(Cn3ccnc3)SCc3ccccc32)cc1	5974709	WZLDDHRSDSYVLO-SFHVURJKSA-N	292.407	4.074	0	1	CIAF	
CCN(C)CCc1c(-c2cccs2)[nH]c2ccccc12	26643080	DMLLNVLIAHWCRT-UHFFFAOYSA-N	284.428	4.391	0	1	CIAF	
CC1=CC(C)(C)Nc2cc3c(cc21)-c1c(F)cccc1[C@H]3O	26653496	ALLLCXOCQPZSSG-GOSISDBHSA-N	295.357	4.495	0	1	CIAF	
CN1CC=C(CCc2cccc3ccccc23)CC1	28264701	WWQUBQGPCWFEBY-UHFFFAOYSA-N	251.373	4.034	0	1	CIAF	
Cc1ccc(Oc2ccc(C)cc2CC(=O)O)c(Cl)c1	28765357	BBQSOXBHXHDRSS-UHFFFAOYSA-N	290.746	4.376	0	1	CIAF	
O=C(CC/C=C/c1ccccc1)CCc1ccc(O)cc1	40865441	HLXPZGZUVCDNGK-XBXARRHUSA-N	280.367	4.388	0	1	CIAF	biogenic,in-vitro
c1ccc(Oc2ccccc2-c2cnc3nccn3c2)cc1	82083645	YXMTXPWNAZUZJV-UHFFFAOYSA-N	287.322	4.189	0	1	CIAF	
CC(=O)O[C@]12CCC[C@@](C)(CC[C@@H]3[C@@H]1CC3(C)C)C2	100782014	SJDDHMSVZMBJPH-OHFALNGGSA-N	264.409	4.325	0	1	CIAF	endogenous,in-man
CC[C@]1(C)C[C@H]1c1nc2cc(Cl)cc(F)c2[nH]1	586886027	BAHZKNJVOAYBCU-ISVAXAHUSA-N	252.720	4.259	0	1	CIAF	
Cc1cc2nc(-c3ccc(Cl)nc3F)[nH]c2cc1C	587177237	DUPZBDKDAAJXNE-UHFFFAOYSA-N	275.714	4.034	0	1	CIAF	
CC/C=C/CC[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587486073	WWOBXXUGKLFEQF-GFUIURDCSA-N	288.387	4.425	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2ccc(Br)cc2[nH]1	587966187	BJMLZDSJZCMMQJ-MWLCHTKSSA-N	291.192	4.395	0	1	CIAF	
C=C(c1ccc2c(ccn2C)c1)c1nc(C)nc2ccccc12	1857606277	IQPWVADTABKDJF-UHFFFAOYSA-N	299.377	4.491	0	1	CIAF	
Cc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H]3[C@H]1[C@H]2C3(C)C	2356596314	ITXIHEUMAQMSJE-LUDXLNSESA-N	258.361	4.001	0	1	CIAF	
CC(C)CCCCCCCCCCC=CC(N)=S=O	2356702671	OZRWOZAJBRXGLW-UHFFFAOYSA-N	285.497	4.401	0	1	CIAF	
Cc1cc(O)cc2c1[C@H]1C[C@@](C)(CC[C@H]1C(C)C)O2	2356770382	NYDDPLAAPZYJAA-GRDNDAEWSA-N	260.377	4.391	0	1	CIAF	
Cc1cc(C)c(OCCCc2c(C)n[nH]c2C)c(Cl)c1	2502344	XYWQIFXJMHMIHZ-UHFFFAOYSA-N	292.810	4.308	0	1	CIAF	
CC(C)(C)c1ccc(-c2ccc(C(=O)O)cc2)c(O)c1	13603820	VYOFZQPSSVIHKQ-UHFFFAOYSA-N	270.328	4.055	0	1	CIAF	
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(Cl)cc13	13651055	YCKWYXZBMJSNNJ-PVAVHDDUSA-N	275.823	4.028	0	1	CIAF	
CC(C)=CCN1CCC[C@@H](/C=C/c2ccccc2)C1	29336186	YRIVOKPRESAZEC-ZGKFYVQTSA-N	255.405	4.378	0	1	CIAF	
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)[C@H]5CC[C@]43C5)[C@@H]1CCC2=O	29468262	DNMLJXFJYBCOPD-YETOWRJVSA-N	298.426	4.087	0	1	CIAF	
Cc1ccc([C@H]2C[C@H]3CC[C@H]([C@H]2c2cc(C)no2)N3C)cc1	100773395	JWOFBAPJYPWTNI-MTNOOBJLSA-N	296.414	4.025	0	1	CIAF	
C1=C[C@@H]2CC[C@@H]1[C@H](N1CCCC1)[C@H]2c1c[nH]c2ccccc12	195352376	QSYOYDXUQCIZDG-IONDEXAJSA-N	292.426	4.312	0	1	CIAF	
Cc1nccc2nc(-c3ccc(C4CCC4)cc3)[nH]c12	586879174	FNAPKDBHNQKUEX-UHFFFAOYSA-N	263.344	4.201	0	1	CIAF	
Fc1cccc2[nH]c(C3CC3)c(-c3ccccn3)c12	587637246	YNNCEZHXZIRBOM-UHFFFAOYSA-N	252.292	4.246	0	1	CIAF	
CCOC(=O)c1cc2ccccc2n1Cc1ccc(C)cc1	1857572900	HCTFJVURTSOPIG-UHFFFAOYSA-N	293.366	4.175	0	1	CIAF	
Clc1ccc(-c2cnc3cnc(-c4ccco4)cn23)cc1	1857576109	UKYXDXSZVPBWFT-UHFFFAOYSA-N	295.729	4.310	0	1	CIAF	
Clc1ccccc1-c1nccc(NCc2ccccc2)n1	4265458	JTSJHPQYOWXJNY-UHFFFAOYSA-N	295.773	4.409	0	1	CIAF	
C[C@]1(c2ccccc2)C[C@@H]2C[C@H](c3ccccc3)N1O2	5677128	OHDUOGAHBVEMMM-RCCFBDPRSA-N	265.356	4.053	0	1	CIAF	
CCC1=C[C@H]2Cc3nc4ccccc4c(N)c3[C@@H](C1)C2	13835506	RNTAEWUQJLKDIO-OLZOCXBDSA-N	264.372	4.203	0	1	CIAF	
CCOc1cccc(-c2ccc([C@@H](C)C(=O)O)cc2F)c1	26836902	VFQGGPSTVKFAKV-LLVKDONJSA-N	288.318	4.080	0	1	CIAF	
Cc1ccc([C@@H]2SC3(CCNCC3)c3ccccc32)cc1	27874483	NNFMJZDXXFYXHG-SFHVURJKSA-N	295.451	4.410	0	1	CIAF	
CCNC(=O)/C=C(C)/C=C/C[C@H](C)CCC=C(C)C	29253129	YCICNFNZDBULGD-RCSINJDYSA-N	263.425	4.398	0	1	CIAF	
CC(=O)N1c2ccccc2Oc2ccc(Cl)cc21	72108185	HOOOWIFMSPDBML-UHFFFAOYSA-N	259.692	4.130	0	1	CIAF	
CC(C)CCNC[C@@H]1CCc2ccc3ccccc3c2O1	169333270	JQMFJSFODHVQOG-KRWDZBQOSA-N	283.415	4.169	0	1	CIAF	
Fc1cc(F)c2[nH]c([C@H]3C[C@@]34CCc3ccccc34)nc2c1	586883277	AJRBTZGDRSJKEA-FZKQIMNGSA-N	296.320	4.213	0	1	CIAF	
COc1cccc2nc(-c3cccc(C(F)(F)F)c3)[nH]c12	587114115	VYZNCRYJXMWHSI-UHFFFAOYSA-N	292.260	4.257	0	1	CIAF	
c1cc2c3c(cc(-c4cnn(C5CCCC5)c4)nc3c1)CC2	587211549	TWIVELZWWAMXHM-UHFFFAOYSA-N	289.382	4.312	0	1	CIAF	
CSc1ccc2nc(/C=C\c3ccc(N)cc3)[nH]c2c1	587252504	YBWLIOLLGDJLGV-WTKPLQERSA-N	281.384	4.037	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1-c1ccn(C(C)C)n1	587636341	XAWLTHDQQFMKRF-UHFFFAOYSA-N	257.312	4.060	0	1	CIAF	
CC(C)(C)N1C[C@H](C(=O)c2ccccc2)[C@H]1c1ccccc1	105163488	ZCTKIUWMGOTRNW-ZWKOTPCHSA-N	293.410	4.341	0	3	CIAF	
CC(C)Oc1ccc2c(c1)OC[C@@H]1Cc3ccccc3O[C@@H]21	1647760	WPCRGDLWMQNILC-IFXJQAMLSA-N	296.366	4.159	0	1	CIAF	
Cc1ccc(Nc2ncc(-c3ccccc3)s2)nc1	14945014	ARVBLSJXBRCVTM-UHFFFAOYSA-N	267.357	4.257	0	1	CIAF	
CC(C)[C@](O)(c1ccc(-c2ccsc2)cc1)c1c[nH]cn1	29131219	XGZYHXGXBOJRPC-KRWDZBQOSA-N	298.411	4.030	0	1	CIAF	
C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NC(C)C	33833598	PSKIOIDCXFHNJA-JDXPBYPHSA-N	259.393	4.092	0	1	CIAF	biogenic,in-vitro
CNc1ccc(/C=C/c2cc3cc(O)ccc3o2)cc1	40421187	IBFRFRIPKLYZJP-XBXARRHUSA-N	265.312	4.351	0	1	CIAF	
CC(C)=CCC/C(C)=C/C1=NO[C@H](c2ccccn2)O1	72117060	OXESPDVNDCCXLE-SICOMBFOSA-N	272.348	4.133	0	1	CIAF	
CC1=C(c2ccccc2)CCN(C)[C@@H]1Cc1ccc(O)cc1	169320240	QUDRGOGJKRLMRX-HXUWFJFHSA-N	293.410	4.113	0	1	CIAF	
O=C(Sc1nc2ccccc2[nH]1)c1cccc(Cl)c1	299869333	UKVLJUXXPDQORF-UHFFFAOYSA-N	288.759	4.149	0	1	CIAF	
Cc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2n1	586881970	YQLANTNXUPGHRY-UHFFFAOYSA-N	263.344	4.201	0	1	CIAF	
Nc1ccc(F)c(Cc2nc3cc4ccccc4cc3[nH]2)c1	587141753	BMWAIOIIQQCOQG-UHFFFAOYSA-N	291.329	4.028	0	1	CIAF	
COc1cc2nc(Cc3cc(C)ccc3C)[nH]c2cc1C	587959239	OADUVKYEBZEIQJ-UHFFFAOYSA-N	280.371	4.088	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@@]2(C1CCCC1)C1CC1	963027727	QMBALANRTYKYCU-KRWDZBQOSA-N	275.461	4.306	0	1	CIAF	
CC1([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)CCC1	963094955	BSACDLHFSNGXND-GOEBONIOSA-N	259.368	4.078	0	1	CIAF	
Fc1ccc(Nc2ccnc(Nc3ccc(F)cc3)n2)cc1	385329	JMEJKVASDWENAK-UHFFFAOYSA-N	298.296	4.242	0	3	CIAF	
Cc1ccc(C[C@]2(C)C(=O)Nc3c(Cl)cccc32)cc1	61907411	ATFJQECHOOGWJV-KRWDZBQOSA-N	285.774	4.101	0	3	CIAF	
FC(F)(F)c1cccc(-c2n[nH]cc2-c2ccncc2)c1	1502390	UZOPNNYVHHABCA-UHFFFAOYSA-N	289.260	4.158	0	1	CIAF	in-vitro
CCOC(=O)[C@H]1CCCCCC1=Cc1ccccc1	3844319	FEWAYVZBRCJBJQ-INIZCTEOSA-N	258.361	4.213	0	1	CIAF	biogenic
Cc1ccccc1-c1cc(NCc2ccccc2)ncn1	4239221	OVKJYJADZXQCKR-UHFFFAOYSA-N	275.355	4.064	0	1	CIAF	
CC(C)=CCC[C@@]1(C)C=Cc2cc(C=O)c(C)c(O)c2O1	13378466	OJIIQTGFDKFIPZ-SFHVURJKSA-N	286.371	4.424	0	1	CIAF	
CSc1ccc(C2=NCCCN=C2c2ccccc2)cc1	40949807	JFGJPOHNORNWNH-UHFFFAOYSA-N	294.423	4.091	0	1	CIAF	
CCO[P@@](=O)(NC(C)C)Oc1ccc(C)cc1Cl	72122891	JTTHKUQVPWCYDM-SFHVURJKSA-N	291.715	4.170	0	1	CIAF	
S=c1sc(Nc2ccc(Cl)cc2)nc2[nH]ncc12	103213478	AIUSAKAQEJOSHE-UHFFFAOYSA-N	294.792	4.146	0	1	CIAF	
CC(C)/C=C/Oc1c2occc2cc2ccc(=O)oc12	200068498	CBMMWNZVAGUUTQ-FNORWQNLSA-N	270.284	4.088	0	1	CIAF	
CC[C@H](N)c1ccc(Cl)c(C(=O)c2ccccc2)c1F	220797371	LYPCRATUHDYWCT-ZDUSSCGKSA-N	291.753	4.120	0	1	CIAF	
Cc1c(F)ccc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c12	586886819	QLPIZMHERYANFE-AUUYWEPGSA-N	292.357	4.382	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2cc(Br)cc(F)c2[nH]1	586887679	HEKPZTNBYPXRRQ-ISVAXAHUSA-N	297.171	4.368	0	1	CIAF	
Fc1ccc(/C=C/c2nc3cc(F)cc(F)c3[nH]2)c(F)c1	587147664	AMRDEMJZWPYTKT-DUXPYHPUSA-N	292.235	4.290	0	1	CIAF	
CC(C)[C@@H](c1nc2cccc(C(C)(C)C)c2[nH]1)N(C)C	587199145	XGHPDPWEOQPSET-HNNXBMFYSA-N	273.424	4.119	0	1	CIAF	
Oc1ccc2c(-c3cccc4ccc(O)cc34)noc2c1	12353758	UNFXWFVOAYBQPC-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	
Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1	13583568	LCGSYJVWLGYWTD-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	in-vivo
Oc1ccc(C(=C2CCCC2)c2ccc(O)cc2)cc1	13650257	GIGYKXHGYNZBEN-UHFFFAOYSA-N	266.340	4.474	0	1	CIAF	in-vivo
O=c1oc(-c2ccccc2)cc(O)c1Sc1ccccc1	13766595	IOFIOWLRZOQXNF-UHFFFAOYSA-N	296.347	4.164	0	1	CIAF	
O=C(O)c1cc(F)ccc1Nc1cccc(C(F)(F)F)c1	29133824	YWHJFTUNRIVKID-UHFFFAOYSA-N	299.223	4.286	0	1	CIAF	
Cc1nn(C(=O)/C=C/C2CCCCC2)c2c1[C@H]1[C@@H](C2)C1(C)C	45375152	UOYDCILPIGSOCH-YTOTVDJJSA-N	298.430	4.264	0	1	CIAF	
Clc1ccccc1O[C@@H](c1ccccc1)[C@H]1CCNC1	95592887	KBLODNDMWLXBEK-YOEHRIQHSA-N	287.790	4.070	0	1	CIAF	
CC/C=C(C)/C=C(/C)c1oc(OC)c(C)c(=O)c1C	137306471	LPDSVBCPAZAWDN-GOOGBFEESA-N	262.349	4.025	0	1	CIAF	
Cc1cc2nc(-c3ccoc3C3CC3)[nH]c2cc1C	586902391	YWFCUWOMAZOWDC-UHFFFAOYSA-N	252.317	4.317	0	1	CIAF	
Fc1cccc2nc(Cc3csc(-c4ccco4)n3)[nH]c12	587016642	ALUPBWPKQQWDBO-UHFFFAOYSA-N	299.330	4.009	0	1	CIAF	
O=C1C[C@@H]([C@@H]2C[C@H]3C=C[C@H]2C3)Oc2c1ccc1c2CCCC1	587528208	YXSFMCLRNDCIJS-VBZWBGKMSA-N	294.394	4.111	0	1	CIAF	
CC(C)Cc1[nH]c2cccc(F)c2c1C(=O)C(F)(F)F	587633797	MDSCXJSIUCXMEA-UHFFFAOYSA-N	287.256	4.251	0	1	CIAF	
CN(C)CCSC1c2ccccc2Oc2ccccc21	25967417	KIOGNTDLPQERIP-UHFFFAOYSA-N	285.412	4.177	0	1	CIAF	
Cc1cccc(/C=C/Cc2ccccc2/C=C/C(=O)O)c1O	28339957	ZYHACJLUMNSJHB-JEWGOZGESA-N	294.350	4.054	0	1	CIAF	
COc1cccc2c1C[C@H](Nc1ccc(Cl)cc1)CC2	28865566	SJCNUMGCTNOOKI-OAHLLOKOSA-N	287.790	4.318	0	1	CIAF	
c1ccc2c(c1)CCCC[C@@H]2Nc1nc2ccccc2[nH]1	40862973	OMERAYMRSNYHER-HNNXBMFYSA-N	277.371	4.443	0	1	CIAF	
Clc1ccccc1C1=NO[C@H](c2ccccc2Cl)O1	40952296	WPWVCBNHFGAQIN-CQSZACIVSA-N	294.137	4.401	0	1	CIAF	
CC(=O)c1ccc(-c2ccc(C(=O)C(F)(F)F)s2)cc1	45260944	IPNVIQWEQBZHSK-UHFFFAOYSA-N	298.285	4.363	0	1	CIAF	
C=Cc1ccc(-c2nc3c(Cl)ncc(C)c3[nH]2)cc1	586880980	JAOCOKKKYSXCLY-UHFFFAOYSA-N	269.735	4.230	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cccc(Br)c2[nH]1	586888898	KARWLFCQYAKQMC-AMIZOPFISA-N	279.181	4.229	0	1	CIAF	
Nc1ccc(/C=C\c2nc3cc(Cl)cc(F)c3[nH]2)cc1	587251542	IIYPEVKMCGVWPN-UTCJRWHESA-N	287.725	4.108	0	1	CIAF	
O=C1C[C@@H](CC2CCCC2)Oc2c1ccc1c2CCCC1	587523439	ITALWAQIXYXRFC-OAHLLOKOSA-N	284.399	4.480	0	1	CIAF	
O=C(c1c(C2CC2)[nH]c2cc(Cl)c(F)cc12)C(F)F	587629400	OAZVFKGZGMRGJJ-UHFFFAOYSA-N	287.668	4.286	0	1	CIAF	
COc1cccc([C@@H](C)Cc2nc3cc(C)cc(F)c3[nH]2)c1	587931981	QDFOOGQHMGDISQ-LBPRGKRZSA-N	298.361	4.365	0	1	CIAF	
Clc1ccc2nc3cn(Cc4ccccn4)ccc-3c2c1	1857538200	RFQUGVYHWLYHQJ-UHFFFAOYSA-N	293.757	4.238	0	1	CIAF	
Oc1cccc(/C=C/c2ccc(O)c(-c3ccccn3)c2)c1	1857573634	OROJKYOJYHXJJK-BQYQJAHWSA-N	289.334	4.330	0	1	CIAF	
COc1ccc(C[C@@H]2CC=Cc3cc(OC)ccc32)cc1	2356538387	CGHDUZWRAYYDQB-HNNXBMFYSA-N	280.367	4.447	0	1	CIAF	
c1cc(N2CCN(CC3CCCCC3)CC2)c2occc2c1	13738306	HOSXGPGQJCWSGV-UHFFFAOYSA-N	298.430	4.135	0	1	CIAF	
CCC1=C[C@@H]2Cc3nc4cccc(F)c4c(N)c3[C@H](C1)C2	27524529	TUVOGCOVFCKQFT-NWDGAFQWSA-N	282.362	4.342	0	1	CIAF	
CCC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2	39152908	DVMVPIPJJVHZOT-UHFFFAOYSA-N	260.377	4.247	0	1	CIAF	
c1cc2c(cc1C1CCCCC1)[C@@H]1CCC[C@@H]3NCCN2[C@@H]31	68588871	SLFONAPNABZWGN-XKGZKEIXSA-N	296.458	4.162	0	1	CIAF	
O=C(Nc1cc(-c2ccc3ccccc3c2)ccn1)C1CC1	299869043	TUYQTTYISMZZOL-UHFFFAOYSA-N	288.350	4.250	0	1	CIAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(C)cc(C)c3[nH]2)cc1	586892571	TWWIKJGKNNEJLG-KBXCAEBGSA-N	294.398	4.325	0	1	CIAF	
c1ccc(Sc2ccc3nc([C@H]4CCOC4)[nH]c3c2)cc1	586912580	IFOUUKWQTNDIGV-LBPRGKRZSA-N	296.395	4.218	0	1	CIAF	
CC(C)(Cl)c1nc2cc(Cl)c(Cl)cc2[nH]1	587008792	OJVPNPYXCIGWJC-UHFFFAOYSA-N	263.555	4.344	0	1	CIAF	
Cc1cc2nc(/C=C/c3ccsc3)[nH]c2cc1F	587026614	VZHYZUAIZHVBMG-NSCUHMNNSA-N	258.321	4.242	0	1	CIAF	
CCOc1cc(-c2nc3cccc(C)c3[nH]2)ccc1C	587778448	MYKCNWFVLKSYJL-UHFFFAOYSA-N	266.344	4.245	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cccnc2[nH]1	587952719	WAQOUXHQMDWTTR-OBJOEFQTSA-N	273.380	4.004	0	1	CIAF	
Cc1ccnc(Nc2ccc3c(Cl)ccc(O)c3n2)c1	653722068	ZUFLRQRDNYLEFH-UHFFFAOYSA-N	285.734	4.041	0	1	CIAF	
Cc1[nH]c2ccccc2c1Sc1cccc(C(=O)O)c1	1772582632	ZPRMXJWIVLCGOB-UHFFFAOYSA-N	283.352	4.326	0	1	CIAF	
C=Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	5955853	BFKMKTXWLSOMEF-SSGANFLRSA-N	298.426	4.252	0	3	CIAF	
COc1cc2c(cc1C)[C@@H](C(C)C)[C@H](OC(C)=O)C[C@@H]2C	13381448	XGIOAOVXVGMJNM-UZCIPKQKSA-N	290.403	4.182	0	1	CIAF	
CN1[C@H]2CC[C@@H]1[C@H](c1ccccc1)[C@H](c1ccccc1)C2	13676198	URXGPOFPBIBVGT-VNTMZGSJSA-N	277.411	4.421	0	1	CIAF	
c1ccc([C@@H](c2ccc(-n3cccc3)cc2)n2ccnc2)cc1	28239094	HBPCHPGVRZSBLY-FQEVSTJZSA-N	299.377	4.312	0	1	CIAF	
CC[C@H](c1ccc(O)cc1)[C@@H](C)c1ccc(O)cc1	28758029	PYYFTORPKDTZJF-SJCJKPOMSA-N	256.345	4.395	0	1	CIAF	
C[C@@H]1N=CN(Nc2cccc(Cl)c2)[C@@H]1c1ccccc1	29329962	YVAWUAIHHVDTNM-LRDDRELGSA-N	285.778	4.141	0	1	CIAF	
c1ccc(-c2nc(NC3CCCCC3)cc(C3CC3)n2)nc1	45186693	TVBQRAPNJPDSJM-UHFFFAOYSA-N	294.402	4.161	0	1	CIAF	
CC[C@@H](C)Cc1ccc(OCC(=O)O)c(Cl)c1Cl	62241545	PCRBZOCSBMHOTP-MRVPVSSYSA-N	291.174	4.045	0	1	CIAF	
CCC[C@@H](CC(C)C)NC(=O)c1ccc2nc(C)oc2c1	114426871	XYPBVVWPOXGVDP-AWEZNQCLSA-N	288.391	4.081	0	1	CIAF	
CCCCCCN1C[C@@]2(c3cccc(O)c3)CCC[C@H]1C2	169317668	CNXOYPOZJVKQMM-PKOBYXMFSA-N	287.447	4.469	0	1	CIAF	
C=Cc1ccc(-c2nc3cc(F)c(C)cc3[nH]2)cc1	586881871	PEPRRHRHEPGZNA-UHFFFAOYSA-N	252.292	4.320	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3ccc4c(c3O)CCCC4)nc2c1	586897344	BNCSHSCREPPHBW-UHFFFAOYSA-N	296.345	4.262	0	1	CIAF	
C[C@H]1Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587206530	FCYVNYCZPKNDQV-JTQLQIEISA-N	271.319	4.106	0	1	CIAF	
Cc1ccc([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)o1	587534853	ZZZRDGFNVOFGIB-LJQANCHMSA-N	296.366	4.347	0	1	CIAF	
COc1cccc(C)c1-c1nc2ccc(C(C)(C)C)nc2[nH]1	587786436	LFZSAXAYXPJWQY-UHFFFAOYSA-N	295.386	4.239	0	1	CIAF	
Cc1ccc2[nH]c3c(c2c1)CC[C@H](N[C@@H]1CC[C@@H](C)C1)C3	1772581033	CIIXPQMLJXFNRU-YUELXQCFSA-N	282.431	4.112	0	1	CIAF	
C1=C(CCN2CCc3ccccc3C2)CCc2ccccc21	1772610435	UXAXXXXPTUTANS-UHFFFAOYSA-N	289.422	4.465	0	1	CIAF	
C=C1C(c2ccccc2F)=CC(=O)N1c1ccc(C)cc1	1857567862	TWVXVJKZUQYVEJ-UHFFFAOYSA-N	279.314	4.078	0	1	CIAF	
CC(C)(C)OC(=O)C=C(Cc1ccccc1)C(F)(F)F	2356318024	LBKWUMWETCEJPE-UHFFFAOYSA-N	286.293	4.060	0	1	CIAF	
Cc1cc2occ(-c3ccc(Cl)cc3)c2c(=O)o1	1631632	OMSVSYOKJABLKP-UHFFFAOYSA-N	260.676	4.015	0	1	CIAF	
CC(=O)N1c2ccccc2C(C)(C)[C@H]2CC[C@@H](C)C[C@@H]21	5912281	BNLNIDMXFUKQJC-PVUWLOKVSA-N	271.404	4.136	0	1	CIAF	
Fc1ccccc1[C@@H]1SC2(CCNCC2)c2ccccc21	27870761	OXVLIVZDGUFAIM-QGZVFWFLSA-N	299.414	4.241	0	1	CIAF	
CN[C@H]1C[C@@H](c2ccc(F)c(Cl)c2)c2ccccc21	29482884	NNGORYSTVYQGRR-BBRMVZONSA-N	275.754	4.275	0	1	CIAF	
CC(C)=CCC/C(C)=C/C[C@@]1(C)C(=O)S[C@@H](C)C1=O	34074379	VZRCGYDBODLBCW-KLAHQYIXSA-N	280.433	4.307	0	1	CIAF	
CCCCCCOc1ccc2c(C3=NCCN3)cccc2c1	169322362	PQVHFTYXZLAHPB-UHFFFAOYSA-N	296.414	4.149	0	1	CIAF	
Cc1ccc(C)c2[nH]c([C@](F)(Cl)C(F)(F)F)nc12	587089382	CHAJIVRMGPAYTI-SNVBAGLBSA-N	280.652	4.103	0	1	CIAF	
CCCC[C@@H]1CCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587405838	NNIWSSOGTZZUND-FZKQIMNGSA-N	287.403	4.272	0	1	CIAF	
CC[C@@H]1CCCCN1C(=O)c1c(C)[nH]c2cccc(F)c12	587637002	SKVCBZPOHSUCDV-GFCCVEGCSA-N	288.366	4.020	0	1	CIAF	
Cc1c(CN(C)C)c2cccc3c2n1-c1ccccc1CC3	2001848	PFPQXCTYSWOVRY-UHFFFAOYSA-N	290.410	4.099	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC[C@@]1(C)[C@H]2C(=O)OC[C@H]21	5541796	XYKJDLVRFKVNJG-PBHCGUEMSA-N	262.393	4.268	0	1	CIAF	
c1ccc([C@@H]2N[C@H](c3ccccc3)c3ccccc32)cc1	12352332	MNWVQMKBLDPGPW-BGYRXZFFSA-N	271.363	4.469	0	1	CIAF	
CC[C@H](c1ccccc1)c1c(OC)oc2ccccc2c1=O	13809284	SUISXDGOTOGLMY-CQSZACIVSA-N	294.350	4.344	0	1	CIAF	
CCn1c2c(c3ccccc31)CCc1cc(O)ccc1-2	27301380	HJBZOYPXUVHMOQ-UHFFFAOYSA-N	263.340	4.132	0	1	CIAF	
Clc1ccc([C@H](c2ccccc2)n2ccnc2)cc1	27435318	IVFZDCRXVIUCNX-INIZCTEOSA-N	268.747	4.174	0	1	CIAF	
c1ccc(CN[C@@]23CCC[C@@H]2Cc2ccccc23)cc1	27734675	ATFGXWDZCYNAFZ-MJGOQNOKSA-N	263.384	4.028	0	1	CIAF	
CCc1cc(-c2ccc(O)c(F)c2)nc2ccc(O)cc12	28528708	NWNQLXSQYAFDTB-UHFFFAOYSA-N	283.302	4.015	0	1	CIAF	
Oc1cc(CSc2ccc(-c3ccccc3)cc2)[nH]n1	66251060	YKVMRDOXHAJKCW-UHFFFAOYSA-N	282.368	4.075	0	1	CIAF	
COc1ccc(-c2ccc3c(O)cccc3c2)c(OC)c1	73161603	FEUWVQZUXWPRNF-UHFFFAOYSA-N	280.323	4.230	0	1	CIAF	
CC1(C)[C@H]2CC=C(CN3CCc4ccccc4C3)[C@@H]1C2	95559916	BRXMGIBHAGPOLM-ROUUACIJSA-N	267.416	4.037	0	1	CIAF	
Cc1[nH]c2ccc(Cl)cc2c1C1=C[C@H]2CC[C@H](C1)N2C	101048094	MVLIQLIRDXPWKN-ZIAGYGMSSA-N	286.806	4.380	0	1	CIAF	
CC1(C)C2C[C@@H]3C[C@@H](C2)CC1(NCc1ccccc1)C3	103023734	LVZBBDOQXVJIPA-XNYRCJLNSA-N	269.432	4.381	0	1	CIAF	
CCc1ccc(NC(=O)[C@H]2[C@H]3/C=C/CCCC[C@H]32)cc1	137707811	OYVUSKSAVUXUAZ-IUKJUUPTSA-N	269.388	4.180	0	1	CIAF	
C=Cc1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]21	169294071	BFKMKTXWLSOMEF-XUMMFJMYSA-N	298.426	4.252	0	1	CIAF	
CC(=O)Oc1c(C)c(O)cc([C@H](C)CCC=C(C)C)c1O	238751519	SVEYZEHSSDWVFD-LLVKDONJSA-N	292.375	4.181	0	1	CIAF	
[C-]#[N+]c1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587388839	HFJWHDVLUJYRDP-SFHVURJKSA-N	292.338	4.009	0	1	CIAF	
CC1(C)[C@@H]2[C@H]1CC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587530852	VTUGJBDFGDJLRN-MOXGXCLJSA-N	296.410	4.335	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(C(=O)C(F)F)c2c1	587640010	BBLMYWCQVQACLE-QMMMGPOBSA-N	265.303	4.438	0	1	CIAF	
C1=C[C@H]2C[C@@H]1C[C@@]21NCCc2cccc(-c3ccccc3)c21	962671185	SSUNOJLFMWERSV-FYINFDKHSA-N	287.406	4.291	0	1	CIAF	
CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)OCCC2	1772576699	ORTHHYXCOOWMPM-WEVVVXLNSA-N	293.410	4.157	0	1	CIAF	
Cc1ccc(C(=O)c2ccn(-c3ccccc3F)c2)cc1C	1911575076	FAHOVGJNBAWYOH-UHFFFAOYSA-N	293.341	4.464	0	1	CIAF	
Cc1ccc(-c2cc(=O)c3ccc(Cl)cc3[nH]2)cc1	13879115	BFBNRSSYAFTJGE-UHFFFAOYSA-N	269.731	4.157	0	3	CIAF	
C[C@@]1(c2ccccc2)C[C@@H]2C[C@@H](c3ccccc3)N1O2	13137030	OHDUOGAHBVEMMM-BZSNNMDCSA-N	265.356	4.053	0	1	CIAF	
CCCN(c1ccncc1)n1c(C)cc2ccccc21	13745944	JCEBKNUYKMFQGZ-UHFFFAOYSA-N	265.360	4.024	0	1	CIAF	in-vivo
CCCC(=O)Nc1cccc(Oc2cccc(OC)c2)c1	25979987	QYSMRHITELQHPB-UHFFFAOYSA-N	285.343	4.226	0	1	CIAF	
C1=C(c2cccc3ccccc23)N2CCN=C2c2ccccc21	26476837	SYOXVJRKJAQPGA-UHFFFAOYSA-N	296.373	4.414	0	1	CIAF	
Cc1cccc(Nc2nccc(-c3ccc(C)o3)n2)c1	26655823	MYLZYNFCOYEQKC-UHFFFAOYSA-N	265.316	4.097	0	1	CIAF	
Fc1ccc([C@H]2[C@H]3CC[C@@H](C[C@H]2c2ccc(F)cc2)N3)cc1	26989089	JUAYCSTYVACFDD-INDMIFKZSA-N	299.364	4.357	0	1	CIAF	
CC/C(=C\c1ccccc1)c1ccc(S(C)(=O)=O)cc1	28382920	IPCCPBABKOALOL-FYWRMAATSA-N	286.396	4.041	0	1	CIAF	
CCCCOC(=O)[C@@H](C)c1ccc(CC(C)C)cc1	34017991	JMYISEMZJYEMCF-AWEZNQCLSA-N	262.393	4.332	0	1	CIAF	
C[C@H](Cc1ccccc1)OC(=S)Nc1ccccc1	40848324	XECGXQLAWBNXFZ-CYBMUJFWSA-N	271.385	4.031	0	1	CIAF	
c1ccc(COC2(c3ccccc3)C[C@@H]3CC[C@@H](C2)N3)cc1	101300559	DFUGHSKLQQMYID-OALUTQOASA-N	293.410	4.013	0	1	CIAF	in-vivo
CC(C)(C)c1cccc2nc([C@H]3CCCC(=O)CC3)[nH]c12	586884434	IAPRNOQBEORMMX-LBPRGKRZSA-N	284.403	4.477	0	1	CIAF	
C[C@H](Oc1ccc(F)c(F)c1)c1nc2ccc(F)cc2[nH]1	587152313	ZHRZKHBRKPXFFD-QMMMGPOBSA-N	292.260	4.120	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3cc(F)c(F)cc3[nH]2)c1	587160384	CDLRUAKZGMRZBY-GHMZBOCLSA-N	288.272	4.251	0	1	CIAF	
Cc1ccc(-c2cc3c4c(cccc4n2)CC3)s1	587360019	KSFLHTCAUXLZQW-UHFFFAOYSA-N	251.354	4.370	0	1	CIAF	
COc1cc2nc(CC3CCC(C)(C)CC3)[nH]c2cc1F	587963942	WLBRRZPPIYNXCQ-UHFFFAOYSA-N	290.382	4.470	0	1	CIAF	
Cc1cc([C@@H]2c3c(F)cccc3C[C@@H]3CCCN32)ccc1F	963101572	DMLUXETYDQOASS-HNAYVOBHSA-N	299.364	4.383	0	1	CIAF	
CCCCCCC(=O)CCC=CC=CC(=O)N[C@H](C)CC	2356783727	MBUPMCAGGCGJDW-MRXNPFEDSA-N	293.451	4.333	0	1	CIAF	
c1coc(CN2CCC3(CCCc4ccccc43)CC2)c1	13455526	STKWGAGBCCGWRX-UHFFFAOYSA-N	281.399	4.150	0	1	CIAF	
COC(=O)c1cc2c(c(CC=C(C)C)c1)OC(C)(C)C=C2	15120074	RRVJCPRGSRFXLA-UHFFFAOYSA-N	286.371	4.166	0	1	CIAF	biogenic,in-vitro
C=C(c1ccccc1OCc1ccc(C)cc1)n1ccnc1	28765507	SZXZLMOYORHLMM-UHFFFAOYSA-N	290.366	4.290	0	1	CIAF	
CCCC[C@H]1c2nc(N)nc3c2[C@@H](CC3)C[C@H]1CCC	35049311	KBQJFVBWVHNCEC-FRRDWIJNSA-N	273.424	4.182	0	1	CIAF	
c1ccc(-c2nc3ccccn3c2-c2cccnc2)cc1	42827714	MGJKINRZSVCWKW-UHFFFAOYSA-N	271.323	4.063	0	1	CIAF	
COC(=O)c1cc(CC=C(C)C)c2c(c1)CCC(C)(C)O2	84153803	LPROOVLZYNTLNJ-UHFFFAOYSA-N	288.387	4.086	0	1	CIAF	biogenic,in-vitro
c1ccc2cc(-c3ccc(Cn4ccnc4)cn3)ccc2c1	84604913	LRTLFSHCMRWKGY-UHFFFAOYSA-N	285.350	4.147	0	1	CIAF	
CC(C)=CCC[C@@H](C)C[C@@H]1CC(=O)c2c(O)cccc2O1	299841179	YKCJEZVFOSRNLP-ZIAGYGMSSA-N	288.387	4.499	0	1	CIAF	
Cc1cc(C)c2[nH]c(/C=C/c3ccsc3)nc2c1	587025723	NIOGXYKYYMWTJM-ONEGZZNKSA-N	254.358	4.412	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)[C@H](c1ccoc1)CCC4)CC2	587215609	KCJYKYBMWQCOFU-AWEZNQCLSA-N	275.351	4.395	0	1	CIAF	
O=C1C[C@@](C2CCC2)(C2CC2)Oc2c1ccc1c2CCCC1	587523985	JNSQDBXENWCHSZ-HXUWFJFHSA-N	296.410	4.480	0	1	CIAF	
O=C1C[C@]2(CCC[C@H]3C[C@@H]32)Oc2c1ccc1c2CCCC1	587528591	CJCULAQPIJRNIH-AXHNFQJDSA-N	282.383	4.089	0	1	CIAF	
Oc1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12	587631247	YQQCCGVYJVRVHG-UHFFFAOYSA-N	279.673	4.472	0	1	CIAF	
Brc1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1	587966897	IGGJRFHQABZCKJ-IQJOONFLSA-N	289.176	4.005	0	1	CIAF	
CCn1c2ccccc2c2c(=O)oc(-c3ccccc3)cc21	653728676	JHIYWPCDWKIASD-UHFFFAOYSA-N	289.334	4.435	0	1	CIAF	
CN(C)CCC=C1c2ccccc2CN(C)c2ccccc21	1857580428	YFFIQHDMUUCCJP-UHFFFAOYSA-N	292.426	4.020	0	1	CIAF	
CCCCCCO[C@@H]1CC[C@H](OCc2ccccc2)O1	2356829966	JCNKJRWUXUAACA-DLBZAZTESA-N	278.392	4.263	0	1	CIAF	
Cc1ccccc1NC1=NC(=O)C[C@@H](c2ccccc2)S1	1021994	KQXPYTWTWBLOKP-HNNXBMFYSA-N	296.395	4.168	0	3	CIAF	
C[P@@](=O)(CCSc1ccccc1)c1ccccc1	1622838	DWYKUNFLSUYNSF-QGZVFWFLSA-N	276.341	4.097	0	1	CIAF	
Cc1ccc2c(Cl)cc(-c3ccccc3)nc2n1	13579501	CMSOCFLZPHQUAD-UHFFFAOYSA-N	254.720	4.259	0	1	CIAF	in-vivo
Clc1ccc(Sc2ccnc(-c3ccncc3)n2)cc1	40556719	IRALGLUGCRFCKW-UHFFFAOYSA-N	299.786	4.343	0	1	CIAF	
CC(=O)O[C@]1(C)CC[C@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@@H]3C	100044828	HQKQRXZEXPXXIG-YYMGMBILSA-N	264.409	4.181	0	1	CIAF	
CCC[C@@H]1[C@H](c2ccc(F)cc2)C[C@@H]2CC(F)(F)[C@@H]1N2C	100858016	ZYGIBURKMBXCNI-LVQVYYBASA-N	297.364	4.437	0	1	CIAF	
CC(C)[C@@H]1CC[C@@H]2CC3(C[C@@H](C)[C@]2(C)C1)OCCO3	103291596	AERFYYFWVNMLMU-FPCVCCKLSA-N	266.425	4.238	0	1	CIAF	
Cc1c(Cl)ccc2nc(C3(c4ccc(O)cc4)CC3)[nH]c12	586896335	PZHCGSYNEFOUJS-UHFFFAOYSA-N	298.773	4.310	0	1	CIAF	
Fc1cccc(-c2ccccc2NCCCn2ccnc2)c1	1772575629	KJYOJDPLXHPEPO-UHFFFAOYSA-N	295.361	4.191	0	1	CIAF	
CC(C)C[C@H]1COc2ccccc2C(c2ccccc2)=N1	1772621185	QLJSAJWZHXUCHR-INIZCTEOSA-N	279.383	4.331	0	1	CIAF	
Cc1ccc(C(C)C)cc1OC(=O)NCc1ccccc1	1772636229	CPMMNSMBFUQAAW-UHFFFAOYSA-N	283.371	4.407	0	1	CIAF	
CN(Cc1ccccc1)[C@H]1CCc2ccsc2CC1	1911585884	XMEMLYUKNGKXBC-INIZCTEOSA-N	271.429	4.128	0	1	CIAF	
CN1CCC(Sc2c[nH]c3ccc(Cl)cc23)CC1	6051	FQZWQWJMQXOYDC-UHFFFAOYSA-N	280.824	4.008	0	1	CIAF	
CCCCC(=O)NCCc1csc2ccc(CC)cc12	13781799	NWKYOAKGGGPZJR-UHFFFAOYSA-N	289.444	4.313	0	1	CIAF	
Cc1ccc2c(c1)CCNc1cccc(Cl)c1O2	26397225	FGKKHGWYBRSYGS-UHFFFAOYSA-N	259.736	4.409	0	1	CIAF	
Cn1c(-c2ccccc2)nc2c3ccccc3ccc21	27655795	CMFLGFOLSCPFKQ-UHFFFAOYSA-N	258.324	4.394	0	1	CIAF	
CN(C)[C@@H]1C[C@H](c2cccc(Cl)c2)c2ccccc21	29488597	KGXBQCWQCWGBSR-IAGOWNOFSA-N	271.791	4.478	0	1	CIAF	
CC[C@H](c1ccc(O)cn1)[C@@H](CC)c1ccc(O)cc1	42922031	ARZNLQCBMDYYDU-HOTGVXAUSA-N	271.360	4.180	0	1	CIAF	
Cc1cc2nc(-c3oc4c(c3C)[C@@H](O)CCC4)[nH]c2cc1C	586905523	SFNIJJYKKCINQZ-AWEZNQCLSA-N	296.370	4.118	0	1	CIAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc(Cl)cc(C)c2[nH]1	586908835	DLODGSONSSRSNI-AAEUAGOBSA-N	278.783	4.197	0	1	CIAF	
Cc1ccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc2c1C	587072733	VSFQCNWLSHPHKL-UHFFFAOYSA-N	298.773	4.259	0	1	CIAF	
Cc1ccc(-c2nc3ccc(C(C)(C)C)nc3[nH]2)c(F)c1	587146722	UDWCWJJTZNUNSB-UHFFFAOYSA-N	283.350	4.370	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCC(C(C)C)CC1)O2	587409925	YFPOVBXDTIUHFX-UHFFFAOYSA-N	287.403	4.127	0	1	CIAF	
CC(C)[C@@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587521764	GDWAATCHTXKLRP-LJQANCHMSA-N	284.399	4.335	0	1	CIAF	
Cc1cncc2nc(CC3CCC(C)(C)CC3)[nH]c12	587961561	UVFZGIAGLHZKAE-UHFFFAOYSA-N	257.381	4.025	0	1	CIAF	
FC(F)(F)Oc1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1	587967328	NIVZUSFBYUERDD-IQJOONFLSA-N	294.276	4.141	0	1	CIAF	
CCCc1cc(-c2cc(Br)ccc2OC)no1	1857550956	VVSHCZGNRSBXNF-UHFFFAOYSA-N	296.164	4.065	0	1	CIAF	
CCCC=C[C@]1(CC)C[C@H](CC)C(=CC(=O)OCC)O1	2356815164	CPHKEEJUFQQMOO-WMLDXEAASA-N	280.408	4.385	0	1	CIAF	
O=C(Nc1ccccc1)Nc1ncc(C2CCC2)s1	28373220	CAFCQLWZFWROAD-UHFFFAOYSA-N	273.361	4.055	0	1	CIAF	
CCCCCN1CCC2=C(CCc3ccccc32)C1	28397133	QZMIWIIPIKRKBL-UHFFFAOYSA-N	255.405	4.282	0	1	CIAF	
COc1ccc(Nc2cc(C3CCCC3)oc(=O)c2)cc1	71330097	GUGBRHVXNWUDFW-UHFFFAOYSA-N	285.343	4.050	0	1	CIAF	
Oc1c2c(c(O)n1-c1ccc3ccccc3c1)[C@H]1CC[C@H]2C1	169718592	KTPRKCUMLWHNKL-KBPBESRZSA-N	291.350	4.406	0	1	CIAF	
C[Si](C)(C)c1cccc(/C=C/c2ccc(C(=O)O)cc2)c1	194968355	KUPIEYDAIZUIEO-BQYQJAHWSA-N	296.442	4.100	0	1	CIAF	
CC(C)Oc1ccc2nc(-c3cnc(Cl)s3)[nH]c2c1	587022875	CANMKALLNQBWIH-UHFFFAOYSA-N	293.779	4.127	0	1	CIAF	
Nc1c(-c2ccccc2)[nH]c2cc(Cl)c(F)cc12	587631878	YKONPZGTDXTSAC-UHFFFAOYSA-N	260.699	4.210	0	1	CIAF	
CCCCCC=C[C@H](CCc1ccc(O)cc1)OC(C)=O	2356559479	DWGYTDXXILDVRL-GOSISDBHSA-N	290.403	4.393	0	1	CIAF	
Fc1cccc([C@H]2SCC3=Nc4ccccc4CN32)c1	1862355	SHMDLNZTNRUVLL-MRXNPFEDSA-N	284.359	4.117	0	1	CIAF	
CC(=O)N(Cc1ccco1)C[C@H]1[C@H](C)C(C)=C(C)C[C@H]1C	2106735	HMICBVNADTYEPS-DDUZABMNSA-N	289.419	4.257	0	1	CIAF	biogenic
CC1(C)CCC[C@]2(C)[C@@H](/C=C\C(=O)O)[C@H]3CC[C@@H]2[C@H]31	28645601	GJJHTBCLJPYCHX-BPGUSJOJSA-N	262.393	4.116	0	1	CIAF	
C[C@@H](NC1=NCCCCC1)c1cccc2ccccc12	38438340	HXYINLUGRSVUCZ-CQSZACIVSA-N	266.388	4.463	0	1	CIAF	
CC1(C)[C@H]2CC[C@H](Cc3cccc4ccc(=O)oc34)[C@H]1C2	101603733	MXLKAIPAYMXZKV-VNQPRFMTSA-N	282.383	4.408	0	1	CIAF	
Cc1cccc(Oc2ccc(OCCNCC(C)C)cc2)c1	103174008	ASOJJSIYOVBYDL-UHFFFAOYSA-N	299.414	4.412	0	1	CIAF	
CC(=O)O[C@]12CC[C@@]1(C)[C@@H]1CC(C)(C)C[C@H]2C=C1C	166470768	RTCCFKQEVBFZCO-JHNDHUHGSA-N	262.393	4.101	0	1	CIAF	
Cc1ccc(C)c(Cc2nc3c(cnc4ccccc43)[nH]2)c1	328478709	JPSIGBDXXYFHGM-UHFFFAOYSA-N	287.366	4.319	0	1	CIAF	
Cc1cc2nc([C@H]3C[C@@]34CCc3ccccc34)[nH]c2cc1F	586891631	URFJKJPLRRZVJW-AUUYWEPGSA-N	292.357	4.382	0	1	CIAF	
Fc1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1	586891640	URIBLCPCJDLDPM-KDOFPFPSSA-N	278.330	4.074	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](CC1CCCCCC1)O2	587407184	YPFULWBUDFVBHM-CQSZACIVSA-N	287.403	4.272	0	1	CIAF	
O=C(O)c1cc2c(s1)-c1ccc(F)c(Cl)c1CC2	653697839	SVWNLLPJDXRSSC-UHFFFAOYSA-N	282.723	4.004	0	1	CIAF	
CN(C)c1ccc(-c2nc3ccccc3n3cccc23)cc1	653857480	CCIMXNBOFXVOCC-UHFFFAOYSA-N	287.366	4.221	0	1	CIAF	
Fc1cc(F)cc(-c2nc3cccc(Cl)c3o2)c1	1772585950	ILTHIEOAMONBHT-UHFFFAOYSA-N	265.646	4.426	0	1	CIAF	
CCC=CCC=CCC=CCCC=CCOCC(=O)O	2356332251	BJYYIZGGYGZMCV-UHFFFAOYSA-N	278.392	4.283	0	1	CIAF	
CC(=O)O[C@H](C=C(C)CCC=C(C)C)Cc1ccco1	2356725889	BPWCJTWCEBVEOB-QGZVFWFLSA-N	276.376	4.447	0	1	CIAF	
COc1cccc2sc(N(C)c3ccccc3)nc12	4057012	PQCZYLWTHDSHDF-UHFFFAOYSA-N	270.357	4.073	0	3	CIAF	
CCCN(CCC)[C@H]1COc2ccc3ccccc3c2C1	13737130	DKPLHRMZPXJGSC-MRXNPFEDSA-N	283.415	4.265	0	1	CIAF	
Cc1ccc([C@@H]2c3cc(C)ccc3[C@H]3CN(C)CC[C@H]32)cc1	27861709	KWOCRVIFXSYJRP-NRSPTQNISA-N	291.438	4.484	0	1	CIAF	
CCN(CC)[C@H]1CC[C@@H](c2c[nH]c3ccc(F)cc23)C1	34125152	SIYLQZHECCBAJY-OCCSQVGLSA-N	274.383	4.285	0	1	CIAF	
CCc1ccc([C@@H]2ON=C(c3ccccc3Cl)O2)cc1	40979755	IZQWYDOSQXEXIQ-INIZCTEOSA-N	287.746	4.310	0	1	CIAF	
COc1ccc(Nc2ccnc3ccsc23)cc1	96937307	HPQDAWVFQOTEOB-UHFFFAOYSA-N	256.330	4.049	0	1	CIAF	
CCCCCOc1cccc2oc(C(=O)O)c(C)c12	98084725	HADBAMSUBSGEHT-UHFFFAOYSA-N	262.305	4.008	0	1	CIAF	
Cc1ccccc1/C=C1/C=C(Cc2ccccc2)C(=O)O1	103201181	YAFKCLKXBOUMKJ-PDGQHHTCSA-N	276.335	4.062	0	1	CIAF	
O[C@H](CC1CCCCC1)C[C@@H]1c2ccccc2-c2cncn21	205798026	VXLCRYSJAYJVGS-CRAIPNDOSA-N	296.414	4.174	0	1	CIAF	
C/C=C\c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586990321	BFFPGQJDYIYCSG-DJWKRKHSSA-N	287.318	4.185	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3cn(C)cc3C(F)(F)F)nc2c1	587113730	XYKQXJQBIRRWRY-UHFFFAOYSA-N	293.292	4.204	0	1	CIAF	
CC/C(=C\c1nc2cc(F)cnc2[nH]1)c1ccc(C)cc1	587967182	MAFFXPBILVXXIH-XYOKQWHBSA-N	281.334	4.356	0	1	CIAF	
O=C1O[C@@H](c2ccc(F)cc2)CN1c1cccc(Cl)c1	1772648012	WCEVDLJTVKJBSG-CQSZACIVSA-N	291.709	4.177	0	1	CIAF	
c1ccc2c(c1)c1cn2[C@@H]([C@H]2Cc3cn2c2ccccc32)C1	2356574817	OBNGRGIHMXUDOY-WOJBJXKFSA-N	284.362	4.491	0	1	CIAF	
Cc1cc(N2CCOc3ccccc32)nc2ccccc12	70463111	UCYRJPJOKYUWTP-UHFFFAOYSA-N	276.339	4.074	0	3	CIAF	
CCCOc1ccc([C@H](CC(=O)O)c2ccccc2)cc1	14978808	GDWLOAMHXRAEMO-QGZVFWFLSA-N	284.355	4.082	0	1	CIAF	
CN(C)C[C@@H]1CCc2cccc3c4c(n1c23)CCCCCC4	28092866	TUCZFRKSKWCXGX-INIZCTEOSA-N	296.458	4.349	0	1	CIAF	
COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CCCC1	28714363	BQCMCDRDLYXGDO-UHFFFAOYSA-N	285.170	4.494	0	1	CIAF	
CCCCC[C@@H](CC)Cc1cccc(O)c1C(=O)O	28861931	WGYKITIEQQFIPZ-GFCCVEGCSA-N	264.365	4.239	0	1	CIAF	
c1ccc2cc(Oc3cc(N4CCCC4)ncn3)ccc2c1	33977007	QEWXYQSVDWAVOH-UHFFFAOYSA-N	291.354	4.022	0	1	CIAF	
CCCC[C@H](C)Nc1cc(OC)cc2cccnc12	45261333	SQFKURMBGGYRLA-LBPRGKRZSA-N	258.365	4.234	0	1	CIAF	
CCCCC/C=C/[C@H](CCc1ccc(O)cc1)OC(C)=O	59589063	DWGYTDXXILDVRL-LKGOPFMKSA-N	290.403	4.393	0	1	CIAF	biogenic,in-vitro
Cc1cccc(NC(=O)/C=C/C=C/c2ccccc2)c1	72116625	UPCJINNFXRDYFH-LRPJOWSMSA-N	263.340	4.203	0	1	CIAF	
Fc1cc2[nH]c(C3=CCCC3)nc2cc1Br	586882849	CINAFKPTQRVKPR-UHFFFAOYSA-N	281.128	4.032	0	1	CIAF	
c1cc2c3c(cc(-c4ccc5c(c4)CCCN5)nc3c1)CC2	587211088	BWTKOYVYSKBWPN-UHFFFAOYSA-N	286.378	4.359	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CC(C)(C)C)(C1CC1)O2	587406166	QEFHODOAFGJMQR-SFHVURJKSA-N	287.403	4.127	0	1	CIAF	
CC/C=C/C[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587526133	RBGRBRYMGWZCII-XGACYXMMSA-N	270.372	4.256	0	1	CIAF	
Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)o1	587533648	SEEFXLZBYVMVRH-GOSISDBHSA-N	296.366	4.482	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@@H]1c1occc1C	963238991	INVMIUCYTCGFIB-RHSMWYFYSA-N	269.388	4.334	0	1	CIAF	
C[C@@H](O)C1=CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C	1857632631	HVDXEANMFLRWDO-ZDHFLTGISA-N	298.426	4.165	0	1	CIAF	
C[C@@H]1C[C@]2(C)C(=O)Nc3ccccc3[C@@H]2Nc2ccccc21	5550907	BVVBQIPPMQZRLK-LWLIDHTLSA-N	292.382	4.305	0	1	CIAF	
c1ccc(N(c2ccc3[nH]ccc3c2)C2CCNCC2)cc1	43076344	VJAXFVGMNNFSQS-UHFFFAOYSA-N	291.398	4.058	0	1	CIAF	
Cn1c(C2CCCCC2)nc2c3ccccc3ncc21	72175528	YUVIHAZSLRJYNU-UHFFFAOYSA-N	265.360	4.169	0	1	CIAF	
CCCC[C@H](C)C[C@]1(CC)O[C@H]1[C@]1(CC)C=CC(=O)O1	95591788	ANBMBUKJZWVDLO-HJWJTTGWSA-N	280.408	4.012	0	1	CIAF	
Cc1ccc(-c2ccccc2[C@@H]2CCNC2)cc1C	96175938	OASUTIBNORNIMF-MRXNPFEDSA-N	251.373	4.047	0	1	CIAF	
OCCCCCCCC[C@@H]1C[C@H]2[C@H]1[C@H]1[C@H]2[C@@H]2[C@@H]3CC[C@H]3[C@@H]12	102186192	OMPYRTSKXURLIN-IXACOPMKSA-N	288.475	4.494	0	1	CIAF	
CC(=O)CC[C@H]1[C@H](C)CC[C@@]2(O)C(C)(C)CCC[C@@]12C	238762032	WYRMNFIEEYYETD-HUHSQHJXSA-N	280.452	4.349	0	1	CIAF	
COc1cc(-c2nc(-c3ccc(C)c(C)c3)cs2)ccn1	261367257	LWOWITAOQCUTNG-UHFFFAOYSA-N	296.395	4.498	0	1	CIAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(C)cc3[nH]2)cc1	586888292	JPXWBJJBJUCZFN-GUYCJALGSA-N	280.371	4.017	0	1	CIAF	
Cc1c(F)cc(-c2nc3c(F)cnc(Cl)c3[nH]2)cc1F	587132348	BYQIMXISPWSGAJ-UHFFFAOYSA-N	297.667	4.004	0	1	CIAF	
c1ccc([C@@H]2CCc3nc4cccc5c4c(c32)CC5)cc1	587215103	HUGRKYXWGJJEDY-HNNXBMFYSA-N	271.363	4.412	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H]1CCCC(C)(C)C1)O2	587406709	ULHJSDGNZSTMIV-MLGOLLRUSA-N	287.403	4.127	0	1	CIAF	
CCC[C@H](c1nc2cc3c(cc2[nH]1)OC(F)(F)O3)C(C)C	587955618	RFPFFIVZXXFGEV-VIFPVBQESA-N	296.317	4.424	0	1	CIAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OC(=O)C=Cc1ccccc1)C2	2356463459	ACTRLDZRLKIJEH-BXWFABGCSA-N	284.399	4.458	0	1	CIAF	
Cc1cc2c(cc1O)C=C1C[C@H](C)[C@@H](O)C(C)(C)[C@H]1CC2	2356632108	VXNHAUUBOYBIGK-ULFGMLNVSA-N	286.415	4.073	0	1	CIAF	
O=C(O)C[C@@H]1[C@H](C=CC=Cc2ccccc2)[C@@H]2C=CC=C[C@H]12	2356687582	SZUFNDPERRXZFL-ZSYWTGECSA-N	292.378	4.335	0	1	CIAF	
Clc1cccc(-c2ccc3ncc(-c4ccoc4)n3n2)c1	74386189	SZWYCZIQNNPHJN-UHFFFAOYSA-N	295.729	4.310	0	3	CIAF	
CCCC(=O)Nc1c2c(nc3oc(C)c(C)c13)CCCC2	4938	PIKMUMGWMKFWSR-UHFFFAOYSA-N	286.375	4.062	0	1	CIAF	
c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1	13517618	VHIANSZVXAYDJK-UHFFFAOYSA-N	281.399	4.252	0	1	CIAF	
S=c1sc(Nc2ccccc2Cl)nc2[nH]ncc12	103213483	SWTSRIUDHQVORQ-UHFFFAOYSA-N	294.792	4.146	0	1	CIAF	
C[C@@]12c3ccccc3[C@H]([C@@H]3CCC[C@@H]31)N1CCCC[C@@H]12	141095017	PYEGEVOUDUTFPP-RSRPTUBKSA-N	267.416	4.283	0	1	CIAF	
CCCCN[C@@H]1CCC(C)=CCC(C)(C)C=C[C@H](O)[C@@H]1C	253670914	CCVITBTWVUMCIE-KURKYZTESA-N	293.495	4.454	0	1	CIAF	
Cc1cc2nc(CCCCc3cccc(O)c3)[nH]c2cc1C	586896282	OGUQTAWPUGKPHG-UHFFFAOYSA-N	294.398	4.451	0	1	CIAF	
Fc1ccc2c(c1)-c1nc3cccc4c3c(c1CC2)CC4	587214056	VQCUASRWOZXJOD-UHFFFAOYSA-N	275.326	4.238	0	1	CIAF	
CC(C)(C)C1CC2(C1)c1ccc(F)cc1C[C@@H]1CCCN12	963094962	BSNOOZSFOPHLMX-RCDNUKIMSA-N	287.422	4.498	0	1	CIAF	
c1ccc(Nc2c(-c3cccs3)nc3cnccn23)cc1	3896537	RRBSMRYNWQRVAL-UHFFFAOYSA-N	292.367	4.201	0	1	CIAF	
COc1ccccc1-c1cncnc1Nc1ccc(F)cc1	4267964	PIULBSRRYDCONY-UHFFFAOYSA-N	295.317	4.035	0	1	CIAF	
Cc1c2cc(c(C)[n+]1-c1cc[nH]n1)CCCCCCCCC2	13472095	QBBGOOHOXCDICY-UHFFFAOYSA-N	298.454	4.133	0	1	CIAF	
COc1ccc(COc2ccc(CC3CC3)cc2)cc1OC	28528097	NOXDUNPQYUBUMS-UHFFFAOYSA-N	298.382	4.235	0	1	CIAF	
C[C@]12CC[C@H](c3ccc(O)cc3Cl)C[C@H]1CC[C@@H]2O	66103296	BWUYXABGCRKCJV-OJXGSEEGSA-N	280.795	4.090	0	1	CIAF	
CC(=O)Nc1cccc(-c2ccc3c(O)cccc3c2)c1	66258788	KSRUBKOVBDZAMB-UHFFFAOYSA-N	277.323	4.171	0	1	CIAF	
CCCC[C@@](O)(c1ccc(Cl)cc1)c1cccnc1	72103430	BDYRRDHPUWBBID-MRXNPFEDSA-N	275.779	4.161	0	1	CIAF	
C[C@H]1c2c([nH]c3cccc(Cl)c23)C[C@H]2CCN(C)C[C@H]21	169725176	WSIMKDRRKSGKNF-UTUOFQBUSA-N	288.822	4.049	0	1	CIAF	
CC(=O)O[C@@]12CCC[C@@](C)(CC[C@@H]3[C@H]1CC3(C)C)C2	256600546	SJDDHMSVZMBJPH-TXCZRRACSA-N	264.409	4.325	0	1	CIAF	endogenous,in-man
Cc1cc(F)c2[nH]c(-c3cc(N)cc4ccccc34)nc2c1	587251840	NKVQJGQJUOXCBJ-UHFFFAOYSA-N	291.329	4.413	0	1	CIAF	
CC1(C(=O)c2c(C(F)F)[nH]c3cc(F)ccc23)CC1	587634372	WQEFKBWZMYSVLE-UHFFFAOYSA-N	267.250	4.227	0	1	CIAF	
Fc1ccccc1-c1cccc2c1CC[C@H](N1CCCC1)C2	1911579873	GSSYIKCFDYWDGD-INIZCTEOSA-N	295.401	4.446	0	1	CIAF	
CCCCCC[C@@H]1c2nc(=N)[nH]c3c2[C@H](CC3)C[C@@H]1C	2356738516	SJIJEEMIIPTZPK-XQQFMLRXSA-N	273.424	4.013	0	1	CIAF	
CCn1c(C(=O)NC2CCC(C)CC2)cc2sccc21	6804690	URZBEQWOLVILCU-UHFFFAOYSA-N	290.432	4.031	0	3	CIAF	
Cc1ccc(O)c([C@@H](C)c2c[nH]c3ccccc23)c1	203463687	KNEAOYMSOZYNJL-GFCCVEGCSA-N	251.329	4.334	0	3	CIAF	
Cc1c([C@@H]2Cc3ccccc3N2)c2ccccc2n1C	1622299	GIRLLJGVHXSAJO-INIZCTEOSA-N	262.356	4.196	0	1	CIAF	
C1CSCCCSCCSCCCSC1	5600182	MKHVDPYGWBRAKU-UHFFFAOYSA-N	282.565	4.103	0	1	CIAF	
C[C@@H](Oc1ccccc1-c1ccccc1)C1=NCCC1	13585620	XTQYZOCQEJTIQI-CQSZACIVSA-N	265.356	4.356	0	1	CIAF	
CCC1=N[C@](C)(c2ccccc2)c2ccccc2CN1C	13600305	BUVXSHBSUWPFRI-LJQANCHMSA-N	278.399	4.204	0	1	CIAF	
C[C@H](c1cc2cc(C(C)(C)C)ccc2s1)N(O)C(N)=O	13762738	BNUKMGSPKBBMRN-SECBINFHSA-N	292.404	4.030	0	1	CIAF	
Cc1ccc2[nH]cc(C(O)c3c[nH]c4ccc(C)cc34)c2c1	72136935	SCQHOBKXCYSYAQ-UHFFFAOYSA-N	290.366	4.348	0	1	CIAF	
Cc1ccc(-c2cc(-c3ccc(F)cc3)no2)cc1	103198185	RODQBRQZLZVCQY-UHFFFAOYSA-N	253.276	4.456	0	1	CIAF	
CN(C)[C@@H]1CCc2c(cccc2-c2cccc(Cl)c2)C1	141326118	ZUXLGQDUZXDSQF-MRXNPFEDSA-N	285.818	4.426	0	1	CIAF	
Cc1ccc(C)c2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc12	587072672	UOYSXMOWAFZALY-UHFFFAOYSA-N	298.773	4.259	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](C1CC1)C3	587207174	JIWMALBKWFSKNE-HNNXBMFYSA-N	297.357	4.496	0	1	CIAF	
COc1cccc(-c2c(C)[nH]c3ccc(F)c(Cl)c23)n1	587631910	LXBSZPPGYCOJCP-UHFFFAOYSA-N	290.725	4.339	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cccc(O)c2[nH]1	587950772	CKOOLBMEAVBIOZ-JMSVASOKSA-N	288.391	4.315	0	1	CIAF	
CC(C)(C)Nc1c(Cc2ccccc2)nc2ccccn12	320135	RBDGXDWGQAXQMW-UHFFFAOYSA-N	279.387	4.136	0	1	CIAF	
COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)[C@H]2CC[C@@H]1C2	28825709	FGRCKQKQPFBUSG-DTWKUNHWSA-N	297.181	4.350	0	1	CIAF	
CNCCCCOc1ccccc1Sc1ccccc1	29250583	BNRILQDZJJSXBU-UHFFFAOYSA-N	287.428	4.216	0	1	CIAF	
CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)CCC=C(C)[C@@H]2C1	33950069	DGEOCHVUGVJYQB-HLLBOEOZSA-N	264.409	4.491	0	1	CIAF	
CC(C)(C)c1ccc(-c2nc(CN3CC=CC3)co2)cc1	101772116	HJVHURSWZHLSQA-UHFFFAOYSA-N	282.387	4.011	0	1	CIAF	
CC(=O)O[C@@H](/C=C(/C)CCC=C(C)C)Cc1ccoc1	140123814	JWQMIWVWMJJQDR-QXSWTLKVSA-N	276.376	4.447	0	1	CIAF	
CC(C)(C)c1nc(N)ncc1-c1cccc(C(F)(F)F)c1	169318542	AOYPHTZATMXGIT-UHFFFAOYSA-N	295.308	4.042	0	1	CIAF	
Fc1ccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2c1F	586888633	LLIKMENCYCRGLQ-SGTLLEGYSA-N	296.320	4.213	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2cc(F)cc(Br)c2[nH]1	586890134	NHQUFEIHNVDYRP-ISVAXAHUSA-N	297.171	4.368	0	1	CIAF	
CCCCCC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587403487	NLNBNKDWYLSSMQ-KRWDZBQOSA-N	275.392	4.272	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@]1(CCC(C)(C)C1)CC2=O	587487092	ZEHXYAAJTNTCRC-GOSISDBHSA-N	288.387	4.259	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1C(=O)NC1CCCCCC1	587635273	JBTPWBZQLWUZHG-UHFFFAOYSA-N	288.366	4.068	0	1	CIAF	
Fc1ccc([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)cc1	963103773	LOOYIPXHEHCDRW-AEFFLSMTSA-N	285.337	4.075	0	1	CIAF	
CCCc1ccc(O)c(-c2ccn(-c3ccccc3)n2)c1	1857563257	UFKBBTCFBAMKRU-UHFFFAOYSA-N	278.355	4.197	0	1	CIAF	
CCCC[C@@H](O)CC=CC=C[C@H]1OCc2c(O)cccc21	2356744470	JLHHUZXPOAWQFO-RDTXWAMCSA-N	288.387	4.017	0	1	CIAF	
COc1ccc2c(c1)N(C)C(C)(C)[C@@H]1CC[C@@H](C)C[C@@H]21	3827214	UQTXHIUYSPTQMY-UHOFOFEASA-N	273.420	4.443	0	1	CIAF	
c1ccc([C@@H](C2C[C@@H]3C[C@@H]3C2)N2CCCCC2)cc1	29334914	ZNUHCCMRLCJRTH-WFFDWFOESA-N	255.405	4.260	0	1	CIAF	
c1ccc2c(c1)CCN1CCCc3c([nH]c4ccccc34)[C@H]21	35065214	BLLBQYADQFPQDW-FQEVSTJZSA-N	288.394	4.062	0	1	CIAF	
O=NCc1ccc(-c2ccc(O)cc2)c2occc12	169719792	CPMVUGZJZZZELP-UHFFFAOYSA-N	253.257	4.072	0	1	CIAF	
CC(C)(Cl)c1nc2ccc(C(=O)c3ccccc3)cc2[nH]1	587007129	BJCWTXZQKVVRAC-UHFFFAOYSA-N	298.773	4.268	0	1	CIAF	
O=NCc1ccc(-c2nc3cc(F)c(Cl)cc3[nH]2)cc1	587190291	MKWADGUAQHJJCP-UHFFFAOYSA-N	289.697	4.289	0	1	CIAF	
Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c(C)[nH]1	587524807	KKUBYVZYRRYSNR-GOSISDBHSA-N	295.382	4.217	0	1	CIAF	
CCCc1c(-c2cccnc2)[nH]c2cc(F)ccc12	587637278	ZNLIHAQBOHIVBI-UHFFFAOYSA-N	254.308	4.322	0	1	CIAF	
Fc1ccc2[nH]cc(Cc3c[nH]c4ccccc34)c2c1	24108	GAUCZJDSZBGRTC-UHFFFAOYSA-N	264.303	4.379	0	1	CIAF	
Cc1c(C)n(Cc2ccccc2)c2c(C(=O)O)cccc12	40897341	NSKDMNCONIAVGH-UHFFFAOYSA-N	279.339	4.005	0	1	CIAF	in-vivo
CC[C@@H]1NC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc21	45484901	QGBULSNDMVSMKQ-AWEZNQCLSA-N	294.329	4.169	0	1	CIAF	
Cc1cccc(-c2ccc([C@@H](O)CCCCCO)cc2)c1	58583087	FAZWKWFPDCEUSB-IBGZPJMESA-N	284.399	4.248	0	1	CIAF	
CCCCN[C@@H]1CC/C(C)=C/CC(C)(C)/C=C/[C@H](O)[C@@H]1C	64527588	CCVITBTWVUMCIE-RTYMONHUSA-N	293.495	4.454	0	1	CIAF	
C/C=C/C=C/c1nc2ccc(OC)cc2n2cccc12	169340779	KQIMJOVMLCVGSX-BDWKERMESA-N	264.328	4.085	0	1	CIAF	
COc1ccc(-c2ccc(C(C)C)cc2)c(C=O)c1O	169699593	YEDVCHKANJNDGC-UHFFFAOYSA-N	270.328	4.004	0	1	CIAF	
Clc1ccc2c(c1)Cc1nc3cccc4c3c(c1C2)CC4	587209325	NNSPPZUYZQKPCI-UHFFFAOYSA-N	291.781	4.482	0	1	CIAF	
O=C(Nc1ccccc1)n1nc2cc1Oc1ccc(F)cc1-2	587875930	VPCYTLZFAFABST-UHFFFAOYSA-N	295.273	3.875	0	1	CIAF	
C=C(c1cc(C)nc(C)c1)c1ccc2c(ccn2C)c1	1857599206	YKKUAOOAOPZZDC-UHFFFAOYSA-N	262.356	4.252	0	1	CIAF	
CCC=CCCCCCCCCC=C1C(=O)O[C@H](C)[C@H]1O	2356340603	SYQYUHNZUXSKCQ-NVXWUHKLSA-N	294.435	4.306	0	1	CIAF	
CCCCCC=CC=CNC(=O)CCc1ccc(O)cc1	2356674749	SNTUWTMTXUQFKB-UHFFFAOYSA-N	287.403	4.091	0	1	CIAF	
O[C@]1(C(F)(F)F)c2ccccc2-c2c(C3CC3)cccc21	144776831	RBVHBJXDIMGUSC-MRXNPFEDSA-N	290.284	4.343	0	1	CIAF	
CC1(C)[C@@H]2CC[C@]1(C)[C@@H](NC(=O)/C=C/c1ccccc1)C2	169295656	BKLKCCUOVOUKDJ-INDLBZCUSA-N	283.415	4.031	0	1	CIAF	
COc1ccccc1[C@@H]1N(c2ccc(C)cc2)C(=O)C1(C)C	169324186	RIPOVNFLRUPJOF-KRWDZBQOSA-N	295.382	4.118	0	1	CIAF	
C=Cc1ccc(-c2nc3c(F)c(F)ccc3[nH]2)cc1	586881620	NUYFVKSZPGPFIE-UHFFFAOYSA-N	256.255	4.151	0	1	CIAF	
Cc1ccc2nc(/C=C\c3ccc(F)cc3F)[nH]c2c1	587151910	WRBQVVYVSAWVFA-DAXSKMNVSA-N	270.282	4.320	0	1	CIAF	
CCc1cnc2cccc3c2c1-c1ccccc1C3=O	587206148	ATMYJFMDBGHQQK-UHFFFAOYSA-N	259.308	4.009	0	1	CIAF	
Nc1ncc(-c2cccc(Cl)c2)c(-c2ccccc2)n1	1772645882	UWBRIYFTQRYZKL-UHFFFAOYSA-N	281.746	4.046	0	1	CIAF	
c1ccc(Cn2cc(-c3ccncc3)c3ccncc32)cc1	1911574367	VSZOXWKZVIRCCH-UHFFFAOYSA-N	285.350	4.147	0	1	CIAF	
CC1=Cc2c([nH]c3ccccc23)[C@@H]2C=C[C@H](C)O[C@H]12	2356677848	KZHPTHJMLQEMSH-PLQHRBFRSA-N	251.329	4.012	0	1	CIAF	
C[C@H](c1ccc2c(c1)Cc1ccccc1-2)n1ccnc1	13907351	QOKBMECMKDLYIV-CYBMUJFWSA-N	260.340	4.064	0	1	CIAF	in-vivo
O=C1Nc2c(Cl)cc(Cl)cc2C2(CCCCC2)N1	28378470	ZDCNWTVHBBCDAS-UHFFFAOYSA-N	285.174	4.288	0	1	CIAF	
Cc1ccc(CCN2Cc3cc(C)ccc3NC2=S)cc1	45371993	YNZVDLLXKGSFBL-UHFFFAOYSA-N	296.439	4.059	0	1	CIAF	
O=C(c1ccc(-c2cccc(O)c2)s1)c1ccccc1O	64447181	RRJRFGJBLMAAPZ-UHFFFAOYSA-N	296.347	4.057	0	1	CIAF	
COc1cc2c(cc1O)C(=O)C[C@@H]1C(C)(C)CCC[C@]21C	137529536	QAMSYZWBOZEXRW-SJLPKXTDSA-N	288.387	4.071	0	1	CIAF	
CCc1ccc(NC(=O)[C@@H]2[C@@H]3/C=C/CCCC[C@@H]32)cc1	169294471	OYVUSKSAVUXUAZ-QNONSRJCSA-N	269.388	4.180	0	1	CIAF	
Oc1ccccc1C1(c2nc3cccc(Cl)c3[nH]2)CC1	586897051	PQEURRINLPKENJ-UHFFFAOYSA-N	284.746	4.002	0	1	CIAF	
CC(=O)c1ccc2nc([C@@H]3Cc4ccccc4S3)[nH]c2c1	587042070	HKBXQONHRSEXIY-INIZCTEOSA-N	294.379	4.155	0	1	CIAF	
Cc1c(F)cc(-c2nc3cc(F)c(F)c(F)c3[nH]2)cc1F	587132703	JUFBQKSUJVXJMX-UHFFFAOYSA-N	298.214	4.234	0	1	CIAF	
CC(C)C[C@H](CN(C)C)c1cc2c3c(cccc3n1)CC2	587214309	XGAKAUZQWUHSIR-MRXNPFEDSA-N	282.431	4.025	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C1(C)CCCCCC1)O2	587405544	LYDDGLGKXRBHQI-INIZCTEOSA-N	287.403	4.272	0	1	CIAF	
CC(=O)c1c(-c2ccccn2)[nH]c2cc(Cl)c(F)cc12	587632513	XTYKEWTUPYDGFE-UHFFFAOYSA-N	288.709	4.225	0	1	CIAF	
CC(C)c1ccc(C[C@]2(C)NCCc3ccc(O)cc32)cc1	963353751	SHFRLRXWZXNUCK-FQEVSTJZSA-N	295.426	4.119	0	1	CIAF	
C=CC=CCC=CCC=CCCC=CC[C@H](O)[C@@H](C)N	2356548747	DBUTWWBBBQFAJO-MSOLQXFVSA-N	275.436	4.056	0	1	CIAF	
O=C(Cc1ccc(Cl)cc1)SCc1ccccc1	36387669	UTNXTRJJCIJMJG-UHFFFAOYSA-N	276.788	4.343	0	3	CIAF	
Fc1ccc(O[C@@H](CC2CCNCC2)c2ccccc2)cc1	13530989	UYEIFSRCFKHRRZ-IBGZPJMESA-N	299.389	4.336	0	1	CIAF	
CC(C)(C)c1ccc(Cc2c(O)n[nH]c2C(F)(F)F)cc1	27305711	CQBSYYCHBJDJAD-UHFFFAOYSA-N	298.308	4.022	0	1	CIAF	
CO[C@]1(C)CCC[C@]2(C)CC[C@@H](C(C)(C)OC(C)=O)C[C@H]21	34499687	XSBOMVRQKOZJON-JOCBIADPSA-N	296.451	4.340	0	1	CIAF	
CC[C@H](NC(C)(C)C)C(=O)c1ccc(Cl)c(Cl)c1	45245561	JYBXLCIZWPNCMU-LBPRGKRZSA-N	288.218	4.343	0	1	CIAF	in-vivo
c1coc(-c2ccc3ncnc(NCc4ccoc4)c3c2)c1	45303169	JSJMXXGKMBOICR-UHFFFAOYSA-N	291.310	4.095	0	1	CIAF	
CN1CCCC[C@H](c2ccc(Cl)c(Cl)c2)C1	95585029	NYADKXRJISYHGA-NSHDSACASA-N	258.192	4.193	0	1	CIAF	
Cc1cccc2c1N(C(=O)C13CC4CC(CC(C4)C1)C3)CC2	95588201	POGKSHDEBWTDPB-UHFFFAOYSA-N	295.426	4.101	0	1	CIAF	
O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)NC1CCCCCCC1	100915366	KBUVFTNXUZAZSD-KFWWJZLASA-N	263.425	4.042	0	1	CIAF	
CC1=CC[C@]2(C(C)=CC=C(Br)C2(C)C)[C@@H](O)C1	238734128	BILZFZSZRBQMON-ZFWWWQNUSA-N	297.236	4.339	0	1	CIAF	
Cc1ccccc1C(=O)c1cnc(Nc2ccccc2)s1	473133384	ZFFONJXVKOIMJJ-UHFFFAOYSA-N	294.379	4.426	0	1	CIAF	
Fc1c(Br)cc2nc(C3=CCCC3)[nH]c2c1F	586883137	HLZJSLLLPHUUPN-UHFFFAOYSA-N	299.118	4.171	0	1	CIAF	
Fc1ccc(/C=C/c2nc3ccc(F)cc3[nH]2)c(F)c1	587149692	PTGUAZCYDZZOMO-QHHAFSJGSA-N	274.245	4.151	0	1	CIAF	
BrC1=CCCc2c1nc1cccc3c1c2CC3	587209796	XUSHZXYNLMZHRS-UHFFFAOYSA-N	286.172	4.015	0	1	CIAF	
c1cc2c3c(cc(-c4c[nH]c5ccccc45)nc3c1)CC2	587212716	UKOUPRAOSRGPRB-UHFFFAOYSA-N	270.335	4.482	0	1	CIAF	
O=c1oc2ccccc2cc1-c1cc2c3c(cccc3n1)CC2	587216411	BDIQWHXVBOMGJA-UHFFFAOYSA-N	299.329	4.107	0	1	CIAF	
CC[C@@H]1CCC[C@@H]([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)C1	587404725	HCESZYRPXBMYNH-XNJGSVPQSA-N	287.403	4.127	0	1	CIAF	
CC[C@H](c1ccccc1)[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587406641	SYYUNRCZGCZOIK-RDTXWAMCSA-N	295.382	4.105	0	1	CIAF	
CCOc1cc(-c2nc3cccc(F)c3[nH]2)ccc1C	587777860	GJQTWPQPVDYVIF-UHFFFAOYSA-N	270.307	4.076	0	1	CIAF	
Cc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)cc1F	587874362	XHCUFVMYBSPHSH-UHFFFAOYSA-N	284.265	4.232	0	1	CIAF	
Cc1cscc1[C@@H]1c2ccc(F)cc2C[C@@H]2CCCN21	963103026	UDEJSNJYNNRBEG-YOEHRIQHSA-N	287.403	4.306	0	1	CIAF	
CCc1ccc(Nc2nc3c(s2)[C@@H](OC)CCC3)cc1	1857652983	KFZTUYASCMXYTL-AWEZNQCLSA-N	288.416	4.473	0	1	CIAF	
CCCCCc1cc2nn(-c3ccccc3)cc2cn1	1857769138	GNLMPCCPRPMBNV-UHFFFAOYSA-N	265.360	4.153	0	1	CIAF	
c1ccc(CNc2ncnc3c2sc2ccccc23)cc1	3815301	XJRQKMJYHWKOOV-UHFFFAOYSA-N	291.379	4.457	0	1	CIAF	
COc1cccc(/C=C\c2ccnc3ccccc23)c1	17326373	HNROPYQTKQXJFN-KTKRTIGZSA-N	261.324	4.414	0	1	CIAF	
Cc1nc2c(/C=C\Cc3ccccc3)cccn2c1C	29413830	GOCYCWYVTRHCPR-WDZFZDKYSA-N	262.356	4.207	0	1	CIAF	
CC(C)(Cl)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587009129	WWTQRXGIEHWFKZ-UHFFFAOYSA-N	280.652	4.195	0	1	CIAF	
Cc1cc(F)c2[nH]c(C3(F)CCCCC3)nc2c1	587133107	XJYYTHAFEGSOFY-UHFFFAOYSA-N	250.292	4.139	0	1	CIAF	
CC/C(=C/c1nc2cc(OC)ncc2[nH]1)c1ccc(C)cc1	587965968	FAOSRMQJRQWBBZ-LCYFTJDESA-N	293.370	4.226	0	1	CIAF	
CCCC/C=C/c1nc2ccc(Br)c(O)c2[nH]1	587966543	WACZGRGFCCEMLG-AATRIKPKSA-N	295.180	4.234	0	1	CIAF	
C/C(=C/c1nc2ccc(C)nc2[nH]1)C1CCCCC1	587969559	ZKJAAECXNCBDDQ-KHPPLWFESA-N	255.365	4.250	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]12C[C@H]1CC[C@H]2C1	963242889	QNYDIQWGEGZMTO-RIVXBTQJSA-N	269.432	4.359	0	1	CIAF	
COc1ccc2sc(-c3nc4cc(C)ccc4[nH]3)nc2c1	1772619053	CFWGILBILWFIEX-UHFFFAOYSA-N	295.367	4.157	0	1	CIAF	
CCN(CC)CC1=C(Cl)c2cc(F)ccc2SC1	1857769994	UVUCVEBEFMDUMJ-UHFFFAOYSA-N	285.815	4.223	0	1	CIAF	
CCC=CCCC(=O)[C@H]1C=CCC=CCCCCC(=O)O1	2356594799	IUFQMYKCXZPNCD-QGZVFWFLSA-N	290.403	4.290	0	1	CIAF	
Cc1ccc(C[C@@]2(C)C(=O)Nc3c(Cl)cccc32)cc1	61907410	ATFJQECHOOGWJV-QGZVFWFLSA-N	285.774	4.101	0	3	CIAF	
COc1ccc([C@@H]2c3ccccc3[C@@H]3[C@H]2CCCN3C)cc1	27518390	LZRCRJPJEARXSF-XUVXKRRUSA-N	293.410	4.224	0	1	CIAF	
Cc1ccc(Oc2ccc(Cl)cc2CC(=O)O)c(C)c1	28766272	DPKKNCGTENXFBC-UHFFFAOYSA-N	290.746	4.376	0	1	CIAF	
CCOc1ccc(/C=C/c2ccc3ccccc3[n+]2C)cc1	64380632	UKDXMZFQWKRHGD-XYOKQWHBSA-N	290.386	4.233	0	1	CIAF	
Clc1nss/c1=N\c1ccc2ccccc2c1	66139716	BRPSNVZQLQOSPQ-OWBHPGMISA-N	278.789	4.244	0	1	CIAF	
Fc1ccc2c(c1)[C@H]1[C@H]3CCC[C@@H]3[C@H]2N2CCCC[C@@H]12	195176442	NIHCLZDTSYUNDM-WIHIRCLASA-N	271.379	4.248	0	1	CIAF	
O=C(C[C@@H]1c2c(F)cccc2-c2cncn21)C1CCCCC1	205789901	IDAMUBBXWPKKDM-OAHLLOKOSA-N	298.361	4.132	0	1	CIAF	
Cc1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1	586890504	QFSULRDDMXEESN-BEFAXECRSA-N	274.367	4.243	0	1	CIAF	
Nc1cc(-c2nc3cc(F)cc(F)c3[nH]2)c2ccccc2c1	587252488	XJKZDKSSIJKHGQ-UHFFFAOYSA-N	295.292	4.244	0	1	CIAF	
CC(C)Oc1ccc2nc([C@@H]3CC=CC[C@H]3C)[nH]c2c1	587967471	OSGHZOBRNKGCKJ-TZMCWYRMSA-N	270.376	4.420	0	1	CIAF	
CCCN1C(=O)C[C@@H](c2ccco2)Sc2ccccc21	4104084	HADODGCTIDAYCE-HNNXBMFYSA-N	287.384	4.260	0	3	CIAF	
Clc1cc2ncn([C@@H]3CCCCO3)c2cc1Cl	5542682	NBNXGPHMUZHVMW-LBPRGKRZSA-N	271.147	4.042	0	1	CIAF	
CC(C)N1C[C@H]2c3ccccc3C[C@@H]1c1ccccc12	13831955	KGILZEYELXMKRP-RBUKOAKNSA-N	263.384	4.140	0	1	CIAF	
CN1CC=C(CCc2ccc(Cl)c(Cl)c2)CC1	26839148	IQJAHBUEFCXGSZ-UHFFFAOYSA-N	270.203	4.188	0	1	CIAF	
c1ccc([C@H](c2ccn(-c3ccccc3)c2)n2ccnc2)cc1	28235179	YXTSXRAOMZGEAR-HXUWFJFHSA-N	299.377	4.312	0	1	CIAF	
Cc1cccc(C)c1N(C)C(=O)c1ccc(-c2ccco2)o1	71334670	GHZBMFOFPCDLLO-UHFFFAOYSA-N	295.338	4.433	0	1	CIAF	
CCC[C@@H](CC(C)C)NC(=O)c1ccc(OCC)c(C)c1	114424489	MAYNFBRAXHUXND-INIZCTEOSA-N	291.435	4.338	0	1	CIAF	
Fc1cnc2nc(-c3ccc(C4CCC4)cc3)[nH]c2c1	586880715	PWFQSFZBRVLKJD-UHFFFAOYSA-N	267.307	4.032	0	1	CIAF	
Fc1cc(C(F)(F)F)c2[nH]c(C3=CCCC3)nc2c1	586883073	GGYZTGOHKKTSHT-UHFFFAOYSA-N	270.229	4.288	0	1	CIAF	
Cc1cc(C)c2[nH]c(C[C@H]3OCCc4ccsc43)nc2c1	587035545	RXBQIGFHMLWEHZ-CQSZACIVSA-N	298.411	4.098	0	1	CIAF	
Cc1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1C	587090743	WYMVPJBRMGOEKY-JTQLQIEISA-N	280.652	4.103	0	1	CIAF	
Oc1ccc2cc(-c3ccc(O)c4ncccc34)oc2c1	653760754	ZGBUNVZCWNGWGO-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	
CC1CCN(C(=S)Sn2ccc3ccccc32)CC1	1857535349	XXOWIRXHPLQYNO-UHFFFAOYSA-N	290.457	4.154	0	1	CIAF	
CC1(C)C[C@@H]2CC[C@]3(C)[C@@H]2[C@@H](C[C@]32C=Nc3ccccc32)N1	2356605391	FIDGCGMQVINZFW-OXFYLXMTSA-N	294.442	4.217	0	1	CIAF	
COc1cccc(/C=C/c2ccnc3ccccc23)c1OC	13209224	ZYGZOGZGBVGFHD-ZHACJKMWSA-N	291.350	4.422	0	1	CIAF	
c1ccc([C@@H]2CN3CCC[C@H]3c3ccsc32)cc1	29229778	NTPICZBSXFOFGN-GJZGRUSLSA-N	255.386	4.031	0	1	CIAF	
CC(C)(C)c1ccc([C@H]2O[C@@H]2c2ccc(C(=O)O)cc2)cc1	34110912	QZEUCVXCGVRRCV-IAGOWNOFSA-N	296.366	4.495	0	1	CIAF	
Nc1ccc(OC23CC4CC(CC(C4)C2)C3)c(Cl)c1	39239912	OJEIACLIYDGGEU-UHFFFAOYSA-N	277.795	4.270	0	1	CIAF	
CN([C@@H]1CCc2ccccc21)[C@@H]1CCC(=O)c2ccccc21	45316128	REOZAYVAGVYMBV-RTBURBONSA-N	291.394	4.324	0	1	CIAF	
C(=C/c1nc(-c2cc3ccccc3cn2)no1)\c1ccccc1	72140915	QXBGBVBKIFMFJD-ZHACJKMWSA-N	299.333	4.455	0	1	CIAF	
Cc1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1	587161677	PEXPHJNMFPOOPV-KGLIPLIRSA-N	266.319	4.282	0	1	CIAF	
Cc1c(C(F)(F)C(F)(F)F)nc2cccc3c2c1CC3	587210295	NHRMMABVLQCKQX-UHFFFAOYSA-N	287.231	4.296	0	1	CIAF	
c1ccc([C@H]2Cc3c2nc2cccc4c2c3CC4)cc1	587213679	MDZKJLFFBHICRC-OAHLLOKOSA-N	257.336	4.021	0	1	CIAF	
C[C@@H]1CN(CCCc2ccc(C(C)(C)C)cc2)C[C@@H](C)O1	1772641837	BMHDZCVMMFVTHF-HZPDHXFCSA-N	289.463	4.026	0	1	CIAF	
CC(=O)O[C@@H]1C2=C(C)CC[C@@]23[C@H](C)CC[C@H]1C3(C)C	2356558713	JQFQGVTYFRYCHV-JSHWQEIDSA-N	262.393	4.101	0	1	CIAF	
CC1(C)[C@H]2CC[C@H]3CCC[C@@H]4CC(C(=O)O)=C(C2)[C@@]341	2356605353	CMNAVJSNVLETEN-UZTWBRENSA-N	260.377	4.014	0	1	CIAF	
Cc1ccc2c(c1C=CC=CC(=O)O)[C@H](C)C[C@@H](C)C2	2356689340	GCHCATJQYLAKIS-TZMCWYRMSA-N	270.372	4.335	0	1	CIAF	
CN1Cc2ccccc2[C@@]12CCCCc1ccccc12	27652236	CEPSDDIHNDOCEA-IBGZPJMESA-N	263.384	4.102	0	1	CIAF	
Oc1ccc2c(c1)C[C@H](Nc1ccc(Cl)cc1)CC2	28865585	QQHMHXVFTLPAFO-OAHLLOKOSA-N	273.763	4.015	0	1	CIAF	
COc1cccc([C@H]2CCCN(C3CCCCC3)C2)c1	29248566	DOMDNBVHXGMNHG-INIZCTEOSA-N	273.420	4.207	0	1	CIAF	
C1=Cc2ccsc2C2(CCN(Cc3ccccc3)CC2)O1	95557644	NCZBEGDTXJBOJZ-UHFFFAOYSA-N	297.423	4.240	0	1	CIAF	
CC(C)N1C(=O)C[C@H](c2ccco2)Sc2ccccc21	95560663	YFQTWGCBQFKDJB-OAHLLOKOSA-N	287.384	4.258	0	1	CIAF	
c1ccc(-c2cnc3cc4c(cc3c2)[C@H]2CNC[C@H]4C2)cc1	101030518	XHYZRGYNDDTAST-IAGOWNOFSA-N	286.378	4.076	0	1	CIAF	
O=C(c1ccc(F)cc1)[C@H](c1ccccc1)c1ccccn1	169333175	RETMQYWLFPNJOK-GOSISDBHSA-N	291.325	4.236	0	1	CIAF	
NC[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccc(Cl)c(Cl)c1	169342609	MQWKAWWKBPNHLR-HFAYUQKSSA-N	270.203	4.082	0	1	CIAF	
CN(C(=N)Nc1cccc2ccccc12)c1cccc(O)c1	299822409	CWCBVHXCMVXNLI-UHFFFAOYSA-N	291.354	4.028	0	1	CIAF	
CCCCCN1CC[C@@]2(c3cccc(OC)c3)CC[C@H]1C2	299847167	UGJUFOBBAQWMIC-HKUYNNGSSA-N	287.447	4.381	0	1	CIAF	
Cc1cc2[nH]c(CCc3cc4ccccc4o3)nc2c(C)n1	586906618	DMPWWZJFGDMRPB-UHFFFAOYSA-N	291.354	4.106	0	1	CIAF	
Cc1cc(F)c2nc(-c3ccc(Cl)c(Cl)n3)[nH]c2c1	587084779	SYDVCWMFKBTMIQ-UHFFFAOYSA-N	296.132	4.379	0	1	CIAF	
CCc1ccc2[nH]c(-c3ccc(CN=O)cc3)nc2c1	587189581	CBHFINHFKPVKOH-UHFFFAOYSA-N	265.316	4.059	0	1	CIAF	
Fc1ccc(CCc2cc3c4c(cccc4n2)CC3)cc1	587212083	BMXFZHUKHUKRSZ-UHFFFAOYSA-N	277.342	4.258	0	1	CIAF	
CC(=O)c1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587214625	VLNUAUUIMGNHEJ-UHFFFAOYSA-N	273.335	4.203	0	1	CIAF	
c1ccc2c(c1)CCCc1c-2nc2cccc3c2c1CC3	587214981	HFAZSNPCPQMWKI-UHFFFAOYSA-N	271.363	4.489	0	1	CIAF	
O=C1C[C@@H](c2ccc(F)cc2)Oc2c1ccc1c2CCCC1	587502031	BJCAJLYJHCBBLV-SFHVURJKSA-N	296.341	4.411	0	1	CIAF	
Fc1ccc(-c2[nH]c3cc(F)ccc3c2-n2ccnc2)cc1	587634153	BOGXAHCLRFSUNK-UHFFFAOYSA-N	295.292	4.299	0	1	CIAF	
CSc1c(-c2ccccc2)c(SC)n2ccncc12	653847500	IHLZSAIVXMCTRX-UHFFFAOYSA-N	286.425	4.445	0	1	CIAF	
FC(F)(F)c1cnc2c(c1)Nc1ccccc1S2	4058092	JDKUGFSKOBHFMC-UHFFFAOYSA-N	268.263	4.309	0	3	CIAF	aggregator
Cc1c([C@H](C)c2ccccc2O)c2ccccc2n1C	203463632	MMLDDFWACUNDGT-GFCCVEGCSA-N	265.356	4.344	0	3	CIAF	
CC(C)=CCC/C(C)=C/Cc1ccc(CO)cc1O	15120551	IDIFIYHLOYUZKO-VGOFMYFVSA-N	260.377	4.120	0	1	CIAF	
Cc1ccc(-c2ccccc2[C@H]2CCN(C)C2)cc1C	96175941	NOFOALGQZJEQRY-KRWDZBQOSA-N	265.400	4.390	0	1	CIAF	
Clc1cccc([C@@H]2OCCc3c2[nH]c2ccccc32)c1	209390178	XZWXIUYGFFJGCO-KRWDZBQOSA-N	283.758	4.483	0	1	CIAF	
C/C(=C\c1ccc(O)cc1)[C@@H](C)Cc1ccc(O)cc1	214715351	VNUHGFKQPBUSFI-CMPYXILNSA-N	268.356	4.380	0	1	CIAF	
Cc1cc(C)c2[nH]c(/C=C/c3ccccc3C(=O)O)nc2c1	586878311	CKALKODJNNMVSH-BQYQJAHWSA-N	292.338	4.048	0	1	CIAF	
CCC(C)(C)c1ccc(-c2nc3c(O)nccc3[nH]2)cc1	586881596	NTJAOZBGSFYAOB-UHFFFAOYSA-N	281.359	4.018	0	1	CIAF	
COc1cc(Cl)ccc1-c1nc2cc(C)c(F)cc2[nH]1	587066874	UTHQUDPKVXCYML-UHFFFAOYSA-N	290.725	4.339	0	1	CIAF	
Fc1cccc(CCc2cc3c4c(cccc4n2)CC3)c1	587214106	WLNZJQFIBFTDRQ-UHFFFAOYSA-N	277.342	4.258	0	1	CIAF	
CCN(CC)[C@@H]1CCCc2c1nc1cccc3c1c2CC3	587214181	WYILKZZRPNKGEX-QGZVFWFLSA-N	280.415	4.053	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H](c1cccs1)CC2=O	587495762	SYZVBHWBNCSCTQ-AWEZNQCLSA-N	288.368	4.113	0	1	CIAF	
CCc1cccc(N(C)C(=N)Nc2cccc(SC)c2)c1	20075	SALKRHMLLRPNSS-UHFFFAOYSA-N	299.443	4.454	0	1	CIAF	
Oc1cccc2c1C[C@@H](Nc1ccc(Cl)cc1)CC2	28865598	ZZGGECQVHIUXAB-AWEZNQCLSA-N	273.763	4.015	0	1	CIAF	
CC(C)=CCN1c2ccccc2[C@@]2(CC=C(C)C)CCN[C@H]12	38329143	TWRZIFGLJFJQJK-WOJBJXKFSA-N	296.458	4.386	0	1	CIAF	in-vivo
C(=C1\CCCN=C1c1cccnc1)\c1cc2ccccc2o1	38543599	PSEKFWQAKWMBCH-NTCAYCPXSA-N	288.350	4.494	0	1	CIAF	
CSc1ccc(C[C@@H](C)NCc2ccccc2)cc1	40848030	QEQAMHYLSSHHKL-CQSZACIVSA-N	271.429	4.129	0	1	CIAF	
FC(F)(F)c1ccc(Nc2n[nH]c3ccccc23)cc1	45302791	AFRZNTCTQMQYMM-UHFFFAOYSA-N	277.249	4.325	0	1	CIAF	
CNC[C@@H]1[C@@H](c2ccc3cc(OC)ccc3c2)[C@@H]2CC[C@@H]1C2	100966438	RPEDEMBGNMELBV-BEKAIBRUSA-N	295.426	4.198	0	1	CIAF	
CCc1cccc([C@@H]2COC(c3c(F)cccc3F)=N2)c1	103293115	YBOWLWUOBCQALD-HNNXBMFYSA-N	287.309	4.045	0	1	CIAF	
CN1[C@@H]2CC[C@@H]1[C@@H](c1cnc(Cl)c(-c3ccccc3)c1)C2	169352638	IZAPZXWJLZOIJO-BFYDXBDKSA-N	298.817	4.352	0	1	CIAF	
COc1c(F)ccc(F)c1-c1nc2ccc(C)c(C)c2[nH]1	587132657	HTTIJCFRIWYJOU-UHFFFAOYSA-N	288.297	4.134	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@H](CC(C)C)C1)O2	587409511	WDFPULJCCPOMDN-ACJLOTCBSA-N	287.403	4.127	0	1	CIAF	
C[C@@H]1CC[C@H]([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1	587522546	FNMSTJFONPKALL-IAISJRAMSA-N	284.399	4.335	0	1	CIAF	
CC(=O)SCC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1	13284	BIHWGDWTKVMQEW-ZIAGYGMSSA-N	290.428	4.346	0	1	CIAF	biogenic
CCOC(=O)/C=C(C)/C=C/C[C@H](C)CCC(=O)C(C)C	29319646	FFBQPIIHSMESAB-GHSXRDAOSA-N	280.408	4.084	0	1	CIAF	
C[C@H](N)C1(c2ccc(OC(F)(F)F)cc2)CCCCC1	66112421	VRVDHYBVMARMIQ-NSHDSACASA-N	287.325	4.134	0	1	CIAF	
COc1ccc(NCc2coc(-c3cccc(F)c3)n2)cc1	72182129	DPJJSJGSYORQHJ-UHFFFAOYSA-N	298.317	4.101	0	1	CIAF	
CCC(=O)NC1=Cc2ccccc2[C@@H](c2ccccc2)C1	82154722	VGZABOUDXVUKQG-GOSISDBHSA-N	277.367	4.089	0	1	CIAF	
C[C@@]12C=Cc3occc3[C@@H]1CC[C@@]13C[C@H](CC[C@@H]12)[C@H](O)C3	100783139	CFQVCHDGVRHXNM-ZTKQRBIBSA-N	284.399	4.357	0	1	CIAF	
COc1c(F)ccc(F)c1-c1nc2cccc(Cl)c2[nH]1	587132974	MVAMLBOMNYALCK-UHFFFAOYSA-N	294.688	4.170	0	1	CIAF	
O=C(c1coc2ccccc12)[C@@]12C[C@@H]3C[C@H]1C[C@@H](C3)C2	587280737	WPOGJFUOQMNMPV-IOQGLVMGSA-N	266.340	4.442	0	1	CIAF	
Cc1nn(C)c(C)c1-c1[nH]c2ccc(F)c(Cl)c2c1C	587631497	CJYVLYUJMIZNHA-UHFFFAOYSA-N	291.757	4.286	0	1	CIAF	
Clc1cc(Cl)c2[nH]c(C=C3CCC3)nc2c1	587965481	UIKVBEZPIVGICZ-UHFFFAOYSA-N	253.132	4.437	0	1	CIAF	
CSc1ccccc1[C@H]1NCCc2ccc(F)c(C)c21	962093020	OKXJZHGXRYKGGR-QGZVFWFLSA-N	287.403	4.091	0	1	CIAF	
Cc1ccc([C@H]2CC(=O)Oc3cc(C)cc(C)c32)cc1	34960899	ANQMXOJYDRZLGC-OAHLLOKOSA-N	266.340	4.053	0	3	CIAF	
CC(C)N[C@@H]1Cc2c([nH]c3ccccc23)[C@]2(C)CCC=C[C@H]12	13372697	WNMXIVRZESPGOK-YVWKXTFCSA-N	294.442	4.315	0	1	CIAF	
O=c1oc(Cl)ccc1Cc1cccc2ccccc12	40503614	XUGDZUAYRXTTJW-UHFFFAOYSA-N	270.715	4.037	0	1	CIAF	
COc1ccc(/C(C)=C/c2ccc(OC)c(OC)c2)cc1	96284016	VDSNSSSOJNOEDB-ACCUITESSA-N	284.355	4.273	0	1	CIAF	
c1ccc(CN2C[C@@H]3CC[C@@H](C2)C3c2ccccc2)cc1	100788177	MFMSAHMVZDKOHX-OALUTQOASA-N	277.411	4.312	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(C)cc2)C[C@H]2C[C@H]3CCN2[C@@H]31	100846416	GZWGAKOZADNOEU-NNIGNNQHSA-N	269.432	4.361	0	1	CIAF	
Cc1nc2cccc3c2c(c1Cc1ccccc1)CC3	587213218	HLARBYZVVGSSKO-UHFFFAOYSA-N	259.352	4.233	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)[C@@H]2CCCC[C@@H]2C1(C)C	587408545	OYQWRXYJOOEMMG-IQUTYRLHSA-N	299.414	4.127	0	1	CIAF	
Fc1ccc(-c2[nH]c3cccc(F)c3c2-n2ccnc2)cc1	587635039	YRZGOIIJBXSKPQ-UHFFFAOYSA-N	295.292	4.299	0	1	CIAF	
Cc1cccc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c12	587961214	QPWVAANFDVTFIE-GJZGRUSLSA-N	262.356	4.218	0	1	CIAF	
CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC[C@]13CC(=O)[C@@H](CC[C@H]12)C3	2356609606	HKCBAZAJDJFSES-GOYXDOSHSA-N	288.431	4.167	0	1	CIAF	
CC[C@@]1(C)O[C@@H]1CC/C(C)=C/CC/C(C)=C/C(=O)O	4096559	CZRJNVJQSPMQTQ-DABJYTMYSA-N	266.381	4.092	0	1	CIAF	in-vitro
Cc1ccc(/C(=C\n2ccnc2)c2ccccc2)cc1	4164965	ZIQIKKHWZWARNT-AQTBWJFISA-N	260.340	4.238	0	1	CIAF	
O=[S@]1c2ccccc2SN1C1CCCCCCC1	6583368	YKQIIIBMOQSGJD-GOSISDBHSA-N	281.446	4.145	0	1	CIAF	
CSC1=N[C@H](CC(C)=O)c2c([nH]c3ccccc23)S1	13480041	YKKHSMWTSSXPSC-LLVKDONJSA-N	290.413	4.013	0	1	CIAF	endogenous,in-man
CCCN1Cc2ccccc2[C@@H]2c3cc(O)ccc3CC[C@H]21	13740247	PSNSPLFQISPDFU-WOJBJXKFSA-N	293.410	4.065	0	1	CIAF	
c1ccc(CC[C@@]2(c3ccc4[nH]ccc4c3)CCNC2)cc1	40379993	IYTYICIRVUHWDC-HXUWFJFHSA-N	290.410	4.032	0	1	CIAF	
CCCCCC[C@@H]1CN(c2ccc(F)cc2)C(=O)O1	49114169	KPYBNOBDOQKGPF-CQSZACIVSA-N	265.328	4.121	0	1	CIAF	
Cc1cc(O)cc(C)c1/C=C1\CCCN=C1c1cccnc1	49853451	AXGYUBQHSKZSSY-RVDMUPIBSA-N	292.382	4.071	0	1	CIAF	
C1=C2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]2CCC1	85965985	ILWYXIUNTQZXOW-FZKQIMNGSA-N	278.399	4.197	0	1	CIAF	
CC1=C[C@@H]2Cc3nc4cc(C)ccc4c(N)c3[C@@H](C1)C2	100833342	CPLWNEHDSYQUBC-STQMWFEESA-N	264.372	4.121	0	1	CIAF	
c1ccc(CO[C@]2(c3ccccc3)C[C@@H]3CC[C@H](C2)N3)cc1	101300551	DFUGHSKLQQMYID-PMOLBWCYSA-N	293.410	4.013	0	1	CIAF	
Cc1cc2c(cc1O)C=C1CCC(=O)C(C)(C)[C@H]1CC2	138466768	SNPJTHCQJKHNCV-HNNXBMFYSA-N	270.372	4.036	0	1	CIAF	
Clc1ccc(-c2nnc(/N=C/c3ccccc3)o2)cc1	216277405	VICSHGWDOANSMV-LICLKQGHSA-N	283.718	4.141	0	1	CIAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(C)cc(C)c3[nH]2)cc1	586892572	TWWIKJGKNNEJLG-KDOFPFPSSA-N	294.398	4.325	0	1	CIAF	
Cc1cc(Cl)cc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c12	586903201	OISPWBGTEDXCNP-HIFRSBDPSA-N	298.773	4.094	0	1	CIAF	
FC(F)(F)c1ccc2nc(-c3occ4c3CCC4)[nH]c2c1	586905396	NQWKYHRUJSLWLN-UHFFFAOYSA-N	292.260	4.330	0	1	CIAF	
Cc1cc(C)c2[nH]c([C@@](F)(Cl)C(F)(F)F)nc2c1	587090174	MYMRCDAPOYLJNL-JTQLQIEISA-N	280.652	4.103	0	1	CIAF	
CCC[C@@]1(CC)CC(=O)c2ccc3c(c2O1)CCCC3	587520595	AHWYSHOPBIJVHV-SFHVURJKSA-N	272.388	4.480	0	1	CIAF	
CO[C@@H](C)c1ccc(-c2[nH]c3cc(F)ccc3c2N)cc1	587636100	QVZQSWGHHSGQSY-JTQLQIEISA-N	284.334	4.264	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2c(C)ccnc2[nH]1	587968888	VMXWDRYKZQHEOA-ZRDIBKRKSA-N	255.365	4.416	0	1	CIAF	
Fc1ccc(Nc2n[nH]c3cc(Cl)ccc23)cc1F	1772594163	LNSIRIOINRHVCV-UHFFFAOYSA-N	279.677	4.238	0	1	CIAF	
CCCCC[C@]1(C)CC(=O)c2c(ccc(O)c2Cl)O1	1857565026	MBMCTCBFUYCARK-OAHLLOKOSA-N	282.767	4.350	0	1	CIAF	
c1ccc(-c2cn3cc(-c4ccco4)ccc3n2)cc1	1857752586	OJACBDOYDFHUDJ-UHFFFAOYSA-N	260.296	4.261	0	1	CIAF	
CC(=O)Nc1ccc(/C=C/c2ccc(C)cc2)cc1	25993842	MELDLXFURUPHGJ-BQYQJAHWSA-N	251.329	4.124	0	1	CIAF	
CC(C)=CCc1c(C=O)cc2c([nH]c3ccccc32)c1O	84725644	QVEMARUSFKFNJG-UHFFFAOYSA-N	279.339	4.348	0	1	CIAF	
O=C1O/C(=C\c2cccc(Cl)c2)C=C1Cc1ccccc1	103210819	XTGIWJJGSIPEHL-BOPFTXTBSA-N	296.753	4.407	0	1	CIAF	
O=Cc1c(O)ccc2cc(-c3ccc(Cl)nc3)ccc12	169699705	UTERJKGXDVKOQI-UHFFFAOYSA-N	283.714	4.073	0	1	CIAF	
O=NC=C1N(Cc2ccccc2)C=CN1Cc1ccccc1	210392228	NKBHUKXQSNVKOT-UHFFFAOYSA-N	291.354	4.041	0	1	CIAF	
Cc1ccc(C)c2[nH]c(/C=C/c3ccccc3C(=O)O)nc12	586879627	MCDPEDSTSMLGLJ-MDZDMXLPSA-N	292.338	4.048	0	1	CIAF	
CC(C)(C)c1cccc2nc(C(C)(C)Cl)[nH]c12	587009118	WGBTTXRXQWRVIG-UHFFFAOYSA-N	250.773	4.334	0	1	CIAF	
CCCC(=O)c1cn2c(cc(OC)c3cc(CC)ccc32)n1	28229907	PSNYXDFKRMVEDD-UHFFFAOYSA-N	296.370	4.041	0	1	CIAF	
O=C(O)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1	28529241	LKZDVLPYGVEGKW-UHFFFAOYSA-N	299.109	4.190	0	1	CIAF	
CC1(C)CCc2cc(Cc3ccccc3)ccc2O1	28873293	VPBXKYJXYLEVBM-UHFFFAOYSA-N	252.357	4.381	0	1	CIAF	
[O-][n+]1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	29047386	USZLUQXFHVPKOP-UHFFFAOYSA-N	290.533	4.073	0	1	CIAF	
C[C@H]1CC[C@@H](C)N1c1ccc(-c2cc3ccccc3o2)nn1	45384429	ZBEYQVWELCVVLY-BETUJISGSA-N	293.370	4.267	0	1	CIAF	
CCCCC[C@H](C)NCc1cc(-c2ccccc2)n(C)n1	72141318	NRIWAEHQDWYGDI-HNNXBMFYSA-N	285.435	4.146	0	1	CIAF	
Cc1c(-c2ccnc3ccccc23)cnn1-c1ccccc1	84635548	AITBHINBCNTNCN-UHFFFAOYSA-N	285.350	4.396	0	1	CIAF	
COc1ccc(Oc2nc(Cl)ccc2Cl)cc1	84733945	DSCGLIXDOVGSAG-UHFFFAOYSA-N	270.115	4.189	0	1	CIAF	
CC[C@@H](C(=O)Nc1ccccc1N(C)CC)c1ccccc1	95555681	NOUQCLCPJWCAHM-MRXNPFEDSA-N	296.414	4.275	0	1	CIAF	
COc1ccc([C@H]2CC[C@H](c3ccccc3)O2)cc1	219335488	SWHPMLPSMGMATL-IAGOWNOFSA-N	254.329	4.288	0	1	CIAF	
Fc1c(Br)ccc2nc(C3=CCCC3)[nH]c12	586885529	VTZDEQOKDGCJEE-UHFFFAOYSA-N	281.128	4.032	0	1	CIAF	
Oc1ccc2scc(-c3nc4ccc(F)cc4[nH]3)c2c1	587033102	SPWNTSUZLUQGRV-UHFFFAOYSA-N	284.315	4.289	0	1	CIAF	
COc1ccc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc2c1	587034819	ZJOZPQACNHQFFY-JTQLQIEISA-N	298.411	4.425	0	1	CIAF	
CNc1cc(Cl)ccc1-c1nc2ccc(F)c(C)c2[nH]1	587066956	JQUOCRPSZWAISE-UHFFFAOYSA-N	289.741	4.373	0	1	CIAF	
CCc1cc(C)cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587406425	QWWFOLDKTVNFNI-SFHVURJKSA-N	295.382	4.155	0	1	CIAF	
CC1(C)CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524746	MTOXHBRHFVXUTJ-SFHVURJKSA-N	270.372	4.089	0	1	CIAF	
Cc1[nH]c2c(C)cc(Cl)cc2c1N1CCCCC1	587627482	YAKPXASYMXCTCO-UHFFFAOYSA-N	262.784	4.428	0	1	CIAF	
Cc1cc2c(cc1F)[C@]1(CCC[C@H](C3CC3)C1)NCC2	962381457	YGFXRSZCYPFRCR-MAUKXSAKSA-N	273.395	4.075	0	1	CIAF	
COc1ccc2occ(-c3cc4ccccc4oc3=O)c2c1	1857574180	LCEHDZQTEDRTDQ-UHFFFAOYSA-N	292.290	4.215	0	1	CIAF	
Cc1noc(C)c1-c1cc(O)cc(Cc2ccccc2)c1	1857636859	RCRLYPRGNGQENQ-UHFFFAOYSA-N	279.339	4.255	0	1	CIAF	
c1ccc2c(Nc3ccncc3)nc(-c3ccoc3)nc2c1	4258511	UQXZDAGRPUPJQT-UHFFFAOYSA-N	288.310	4.028	0	1	CIAF	
CN(C)C(=O)c1[nH]c2ccccc2c1Sc1ccccc1	6426122	GDQZRUUETIUNRL-UHFFFAOYSA-N	296.395	4.021	0	1	CIAF	
C=Cc1cc2c(cc1C)-c1ccc(O)c(C)c1CC2	13460928	NJPVIGLWQLAGIV-UHFFFAOYSA-N	250.341	4.418	0	1	CIAF	biogenic,in-vitro
Oc1ccc(-c2cc(F)c3cc(O)ccc3c2)cc1	13645086	KBQSRNQTSRTYGN-UHFFFAOYSA-N	254.260	4.057	0	1	CIAF	in-vivo
Cc1ccccc1-c1ccc2c(c1)Cc1sc(N)nc1-2	13652952	LYVIKHAMIQKJGY-UHFFFAOYSA-N	278.380	4.272	0	1	CIAF	
CN(C)[C@@H]1Cc2ccccc2[C@H](c2ccc(Cl)cc2)C1	26821400	FNSGKKGXUCTTRV-AEFFLSMTSA-N	285.818	4.348	0	1	CIAF	
COc1cccc(/C=C/c2nc(Cl)c3ccccc3n2)c1	49070787	OOARXBHSQLFUFE-MDZDMXLPSA-N	296.757	4.462	0	1	CIAF	
CCc1cccc2c1-c1ccccc1[C@]2(O)C(F)(F)F	143400976	RLBVZBFOTNDZQA-OAHLLOKOSA-N	278.273	4.028	0	1	CIAF	
CCCN(C)[C@H]1Cc2ccccc2[C@@H](c2ccccc2)C1	169359918	DCHNYRBEPPOJBF-AZUAARDMSA-N	279.427	4.475	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3cncc(Cl)c3[nH]2)c1	587161451	OFKPFGVWRDLIEE-QWRGUYRKSA-N	287.725	4.022	0	1	CIAF	
C[C@]1(O)CCC[C@]2(C)[C@@H]3CC[C@]4(C)CCO[C@H]4C3=CC[C@@H]12	2356719711	FWTKVIBNWCLLSZ-RRQVMCLOSA-N	290.447	4.079	0	1	CIAF	
CCC[C@H](C(=O)c1ccc(-c2ccco2)cc1)N1CCCC1	13682147	ULUHBYVKNOUSDX-QGZVFWFLSA-N	297.398	4.394	0	1	CIAF	
COc1c2ccoc2nc2c(CC=C(C)C)c(O)ccc12	102172890	IANYLUHPTIWWLS-UHFFFAOYSA-N	283.327	4.204	0	1	CIAF	
CC1=N[C@@H](c2sc3ccccc3c2C)C(Cl)=CN1	205578641	JWIPATDHZMWBMG-CYBMUJFWSA-N	276.792	4.353	0	1	CIAF	
Cn1ccc2c3ccccc3nc-2c1-c1ccccc1	377806016	DGEPBDLCFKTBTI-UHFFFAOYSA-N	258.324	4.345	0	1	CIAF	
Cc1cccc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c12	586890495	QCJWPEFWLYDEEJ-KXBFYZLASA-N	274.367	4.243	0	1	CIAF	
Cc1ccc(CSCCc2nc3cncc(C)c3[nH]2)cc1	586971541	UCYWGMQTNCGMFB-UHFFFAOYSA-N	297.427	4.051	0	1	CIAF	
Cc1nc(C)c(Cc2nc3cc(C)c(Cl)cc3[nH]2)s1	587013221	ZJTHUTXZNFQKIN-UHFFFAOYSA-N	291.807	4.189	0	1	CIAF	
Cc1ccc2nc(/C=C\c3ccc(C)c(F)c3)[nH]c2c1	587146336	IRKCMZWDMPKUMZ-VURMDHGXSA-N	266.319	4.489	0	1	CIAF	
Fc1ccc(Cc2cc3c4c(cccc4n2)CC3)cc1	587212102	CFOFZLIIDBPEPF-UHFFFAOYSA-N	263.315	4.063	0	1	CIAF	
Cc1ccc(CCc2cc3c4c(cccc4n2)CC3)cc1	587214126	OZSHABBNRKRCNX-UHFFFAOYSA-N	273.379	4.427	0	1	CIAF	
CC(=O)Nc1ccc(O[C@@H](C)c2ccccc2)c(Cl)c1	1226877676	VEJOPZILHCUNGU-NSHDSACASA-N	289.762	4.438	0	1	CIAF	
CN(C/C=C/c1ccccc1F)Cc1cccc2cc[nH]c12	1772579758	GVANXIDGIHAPTK-WEVVVXLNSA-N	294.373	4.452	0	1	CIAF	
CNCCO[C@H](c1ccccc1)c1ccccc1C(C)(C)C	4168800	QNGVRANWUPCJHK-LJQANCHMSA-N	297.442	4.310	0	1	CIAF	
N=C(N)SCc1ccc2c(c1)Sc1ccccc1O2	5847608	UHWCCXMASWSWKZ-UHFFFAOYSA-N	288.397	4.070	0	1	CIAF	
c1ccc(-c2[nH]c3ccccc3c2CCN2CCC2)cc1	26647056	HWTZZVWBULWVDL-UHFFFAOYSA-N	276.383	4.083	0	1	CIAF	
CCCc1c(-c2ccccc2)[nH]c2ccc(CC(=O)O)cc12	26993273	KTUCGDFKCLFWOU-UHFFFAOYSA-N	293.366	4.415	0	1	CIAF	
C[S@@](=O)(=Nc1ccc(C(F)(F)F)cc1)c1ccccc1	34401491	GKHOMOKIJWOGMS-FQEVSTJZSA-N	299.317	4.494	0	1	CIAF	
CCCOc1ccc(C(=O)c2ccc3ccccc3n2)cc1	42922411	SDGXKNAQRVBAFG-UHFFFAOYSA-N	291.350	4.255	0	1	CIAF	
O=C1CC(=O)CC(c2cc(Cl)cc(-c3ccccc3)c2)C1	102924084	MYLLOOJJLRIXDS-UHFFFAOYSA-N	298.769	4.413	0	1	CIAF	
C/C(=C/Cl)C/C=C\C=C/CC[C@@H]1CC=CC(=O)O1	209526505	CEOONFMQXSOFRK-UUPISYBRSA-N	266.768	4.283	0	1	CIAF	
CC/C=C\C/C=C\C/C=C\Cc1cc(O)cc(O)c1	221884516	RQTVSRPYMFWJLM-PDBXOOCHSA-N	258.361	4.499	0	1	CIAF	
c1ccc(-c2scnc2-c2nc3ccccc3[nH]2)cc1	230502134	MNQIHYVGUFWXQE-UHFFFAOYSA-N	277.352	4.353	0	1	CIAF	
c1ccc(C[C@H]2Cc3nc4cccc5c4c(c3C2)CC5)cc1	587214656	CPVBPAIQIUMHFC-OAHLLOKOSA-N	285.390	4.291	0	1	CIAF	
COCC1(c2nc(-c3cc(F)ccc3F)cs2)CCC1	587922490	TZHKLACUMVHZTF-UHFFFAOYSA-N	295.354	4.156	0	1	CIAF	
COc1ccc(C)cc1Nc1nc(C)nc2sc(C)cc12	224199	VKNUPDIRHJLEBP-UHFFFAOYSA-N	299.399	4.369	0	3	CIAF	
CC(=O)N1N=C(c2ccccc2)C[C@H]1c1ccc(Cl)cc1	5187204	JUYQSSPUXQWNFW-KRWDZBQOSA-N	298.773	4.038	0	1	CIAF	
C[C@@H](C(=O)O)c1ccc(-c2ccc3[nH]ccc3c2)cc1	26838248	NSKFZVRZALCZND-LLVKDONJSA-N	265.312	4.023	0	1	CIAF	in-vivo
COc1ccc(Nc2ccc(C(=O)O)cc2)c2ccccc12	95556284	UDKNCHOCHZXXGD-UHFFFAOYSA-N	293.322	4.290	0	1	CIAF	
Fc1ccc(-c2ccc3[nH]ncc3c2)c(C(F)(F)F)c1	169329436	HHCCDKWJHHNZND-UHFFFAOYSA-N	280.224	4.388	0	1	CIAF	
C[C@@]12CCc3occc3[C@@H]1CC[C@]13C[C@H](O)[C@H](CC[C@@H]12)C3	169367557	DOZWNCVBURURSR-KIAPVTNNSA-N	286.415	4.277	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3ccc(F)c(F)c3[nH]2)c1	587161088	JSOLFMADYNATHC-WDEREUQCSA-N	288.272	4.251	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3cc(F)cc(F)c3[nH]2)c1	587161303	MMUJPJIASQQVGX-NWDGAFQWSA-N	288.272	4.251	0	1	CIAF	
O=NCc1ccc(-c2nc3c(ccc4ncccc43)[nH]2)cc1	587189372	AMIQCIDDVZUEEW-UHFFFAOYSA-N	288.310	4.045	0	1	CIAF	
O=C1C[C@@H](C2CCCC2)Oc2c1ccc1c2CCCC1	587524143	KMFXVWBNJOXNPK-KRWDZBQOSA-N	270.372	4.089	0	1	CIAF	
CCSCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587534312	YMHJEMYCSPVJLO-CYBMUJFWSA-N	290.428	4.042	0	1	CIAF	
CC(=O)c1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12	587634676	OVZCHPIBJIYOPH-UHFFFAOYSA-N	271.266	4.316	0	1	CIAF	
C[C@H](Oc1ccc2ccccc2c1)c1nc2cnccc2[nH]1	587951096	IYUCURODBIJXHV-LBPRGKRZSA-N	289.338	4.251	0	1	CIAF	
COc1cc2nc(/C=C(\C)CCC=C(C)C)[nH]c2cn1	587969523	YQVVRBUHKOGEMP-XYOKQWHBSA-N	271.364	4.116	0	1	CIAF	
Fc1ccc(-c2nc3cc4cccnc4cc3[nH]2)c(F)c1	653821660	JXLNRWQHYFVPLR-UHFFFAOYSA-N	281.265	4.056	0	1	CIAF	
CC[C@]1(/C=C\c2ccc(C)cc2)NCCc2c(C)ccnc21	963069482	MWVFIDXNBNAQAW-FNUUXAGOSA-N	292.426	4.163	0	1	CIAF	
Cc1ccc2c(c1)c(CN(C)C)cn2Cc1ccccc1	1857577533	ZMOBUVZTSCWHID-UHFFFAOYSA-N	278.399	4.060	0	1	CIAF	
Clc1ccc(-c2cn3c([n+]2-c2ccccc2)CCC3)cc1	245823	SFJAYJVWSKQRHK-UHFFFAOYSA-N	295.793	4.031	0	1	CIAF	
O=C(Nc1ccccc1)Nc1cccc2ccc(O)cc12	13471102	UUAPFBCLZLDKHG-UHFFFAOYSA-N	278.311	4.189	0	1	CIAF	
Cc1ccc2[nH]c([C@@H]3CCCNC3)c(-c3ccncc3)c2c1	45302469	KQICDMFHIKZHLQ-OAHLLOKOSA-N	291.398	4.005	0	1	CIAF	
Oc1cc(F)c(-c2ccc3c(O)cccc3c2)c(F)c1	73196547	XZEXCTYZQJASQM-UHFFFAOYSA-N	272.250	4.196	0	1	CIAF	
COC(=O)c1ccc(Nc2ccc3ccccc3c2O)cc1	95557056	MKAILPYQXYVFTG-UHFFFAOYSA-N	293.322	4.076	0	1	CIAF	
O=C1CSc2cc(Cl)ccc2N1C1CCCCC1	103213500	DZTHDLUQLZJFFZ-UHFFFAOYSA-N	281.808	4.111	0	1	CIAF	
CCc1ccc(C(=O)N[C@H]2CCCC[C@H]2C)cc1Cl	148356632	VOEUFBPQGTXBCC-ABAIWWIYSA-N	279.811	4.211	0	1	CIAF	
CCCN(CCC)[C@H]1CCC2=C(N=O)CCC[C@H]2C1	169717750	SZWSFWTZDMZIJS-KBPBESRZSA-N	264.413	4.482	0	1	CIAF	
Oc1c2c(c(O)n1-c1cc(Cl)cc(Cl)c1)CCCC2	169722343	VHLZFPSQZYFKFU-UHFFFAOYSA-N	298.169	4.074	0	1	CIAF	
Cc1cc2nc([C@@H]3C[C@]34CCc3ccccc34)[nH]c2cc1F	586891636	URFJKJPLRRZVJW-LIRRHRJNSA-N	292.357	4.382	0	1	CIAF	
OCc1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1	586895212	VEXJTCVBYNGVHE-UHFFFAOYSA-N	293.153	4.029	0	1	CIAF	
Cc1c(F)cc(-c2nc3cc(F)c(F)cc3[nH]2)cc1F	587133342	UHQZNRCIKQZKQP-UHFFFAOYSA-N	280.224	4.095	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2C12Cc1ccccc1C2	963230507	PVCXVQICUPUDSP-INIZCTEOSA-N	291.438	4.337	0	1	CIAF	
Cc1ccc(C=Cc2ccc3ccccc3[n+]2C)cc1	1857621551	XTKHRLHKUKBTQC-UHFFFAOYSA-N	260.360	4.143	0	1	CIAF	
Cn1c2ccccc2c2cc(C=O)nc(-c3ccccc3)c21	1857640098	WIFRVZVKGFGLHG-UHFFFAOYSA-N	286.334	4.206	0	1	CIAF	
CCC[C@@]1(C2CC2)c2cc(Cl)ccc2NC(=O)N1C	3789084	AMSSKRNHQKLQOW-OAHLLOKOSA-N	278.783	4.223	0	1	CIAF	
CN1C(=S)[C@@H](c2ccccc2)Sc2ccccc21	5549818	AVPBJWMJWZTMMI-CQSZACIVSA-N	271.410	4.297	0	1	CIAF	
COc1cccc(-c2csc(Nc3cccc(C)n3)n2)c1	13141302	ZDWFHBJLBDRFEL-UHFFFAOYSA-N	297.383	4.266	0	1	CIAF	
COc1cccc(-c2ccc3c(c2)C(C)(C)OC(=S)N3)c1	13488846	UMQGDADSFKJZKD-UHFFFAOYSA-N	299.395	4.324	0	1	CIAF	
C[C@@H]1CCCC[C@]1(C(=N)c1ccccc1)N1CCCCC1	13823959	WQVNVQWNDYDQNG-APWZRJJASA-N	284.447	4.489	0	1	CIAF	
CC1(C)[C@@H]2CC[C@H]3CCC[C@H]4CC(C(=O)O)=C(C2)[C@]431	85549174	CMNAVJSNVLETEN-YXPOGWMNSA-N	260.377	4.014	0	1	CIAF	biogenic,in-vitro
CCCN1CCC(c2csc3ccccc23)CC1	95561375	LQMGVAPMSDGCMH-UHFFFAOYSA-N	259.418	4.491	0	1	CIAF	
CSc1nc(-c2ccc(C)cc2C)c2c(C)c[nH]c2n1	95572038	SGXHNHKCXZJMNF-UHFFFAOYSA-N	283.400	4.272	0	1	CIAF	
CN1N=C(c2ccccc2)C[C@H]1c1ccc(Cl)cc1	96921805	UXWCSYDHVPYZGQ-INIZCTEOSA-N	270.763	4.121	0	1	CIAF	
C[C@H](CCO)CC[C@@]1(C)[C@@H](C)CC[C@]2(CO)C=CCC[C@@H]21	238767840	NRAGUAXKFOTXTI-OYSTVDSJSA-N	294.479	4.166	0	1	CIAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3cc(C)cc(C)c3[nH]2)cc1	586892573	TWWIKJGKNNEJLG-KSSFIOAISA-N	294.398	4.325	0	1	CIAF	
Oc1ccc(C2(c3nc4ccc(Cl)cc4[nH]3)CC2)cc1	586895871	CGWKMAJEQARVNJ-UHFFFAOYSA-N	284.746	4.002	0	1	CIAF	
O=C1C[C@@H](Cc2ccccc2)Oc2c1ccc1c2CCCC1	587521820	DDYKLYLXIWNDRF-MRXNPFEDSA-N	292.378	4.142	0	1	CIAF	
Cc1[nH]c2c(C)cc(Cl)cc2c1C(=O)c1ccncc1	587625120	CEKLUWDVNGNQOT-UHFFFAOYSA-N	284.746	4.064	0	1	CIAF	
CC(=O)OC1[C@@]2(C)CCC[C@]1(C)[C@H]1CC(C)(C)C[C@@H]12	13383870	UMESJHMLICGCDG-VUZHLFFPSA-N	264.409	4.181	0	1	CIAF	in-man
CC(=O)Oc1ccc(O)c2c1C/C=C(/C)CC/C=C(/C)C2	14884639	ROPJODLDNMGCDQ-HWBZFXJUSA-N	286.371	4.089	0	1	CIAF	
COC(=O)C1=C(c2cccc(Cl)c2)CCCCC1	28714401	JINIYXOBIKXUET-UHFFFAOYSA-N	264.752	4.231	0	1	CIAF	
C/C=C1/CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@H](O)C[C@]12C	66263078	BLYSBJFJBPLNQP-IGWFXZRWSA-N	298.426	4.165	0	1	CIAF	
COc1cccc(Nc2ccnc3[nH]c4ccccc4c23)c1	114366370	JAJPKQMBSOPOHO-UHFFFAOYSA-N	289.338	4.468	0	1	CIAF	
CCCN(CC(C)(C)C)[C@@H]1CCc2c(cccc2OC)C1	169329003	KEGPWYCWWLADND-MRXNPFEDSA-N	289.463	4.311	0	1	CIAF	
Cc1ccc(-c2cc3c(C(=O)O)c[nH]c3cc2Cl)cc1	216013953	BQFWDAVPQQQIJA-UHFFFAOYSA-N	285.730	4.495	0	1	CIAF	
O=C(/C=C\C=C/C=C\c1cccs1)N1C=CCCC1	238785668	PQZFVGYQXOZIIR-JFPUIXLVSA-N	271.385	4.010	0	1	CIAF	
Clc1ccc2c(n1)CCc1c-2nc2cccc3c2c1CC3	587209811	YDIDIJJBKYIYFM-UHFFFAOYSA-N	292.769	4.147	0	1	CIAF	
CCOC(OCC)c1nc(-c2cc(F)ccc2F)cs1	587921792	ZNWKFTQVVFOYLM-UHFFFAOYSA-N	299.342	4.160	0	1	CIAF	
Cc1ccc(F)c([C@]2(C)NCCc3c2sc(C)c3C)c1	963009253	KXXWFWYJTINADJ-KRWDZBQOSA-N	289.419	4.222	0	1	CIAF	
CC(=O)O[C@@H]1CC=C(C)CC[C@H]2[C@H](C=C1C)C2(C)C	2356432014	NHDCQMVLIJWKMN-HRCADAONSA-N	262.393	4.267	0	1	CIAF	
CCc1ccc([C@H](O)c2nc(-c3cccc(C)c3)c[nH]2)cc1	61926514	ZAQPAMWGXBUTCB-SFHVURJKSA-N	292.382	4.029	0	3	CIAF	
O=C(O)CCCCC[C@H](c1ccccc1)c1cccnc1	26742003	NCHXDXPFIGADRC-QGZVFWFLSA-N	283.371	4.249	0	1	CIAF	
CCCCCOc1ccc2c(c1)Cc1ccccc1[C@@H]2CN	40938207	KHRULRPXLWORPF-FQEVSTJZSA-N	295.426	4.250	0	1	CIAF	
CC(=O)c1cccc(C2=CC(C)(C)Oc3cc(O)ccc32)c1	169328459	VMTQKJDDLURXHF-UHFFFAOYSA-N	294.350	4.198	0	1	CIAF	
CCc1ccc2nc(-c3sc(C4CC4)nc3C)[nH]c2c1	587013166	YFIGHWDNZAADJI-UHFFFAOYSA-N	283.400	4.435	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H]([C@H]1CC[C@@H](C)C1)CC2=O	587479329	HWEDDABBYKTYFD-PEBVRCNWSA-N	288.387	4.115	0	1	CIAF	
C[C@]12C[C@@H]1CCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587528974	HFOPKGHMGVTJDQ-PNHOKKKMSA-N	296.410	4.480	0	1	CIAF	
CC(C)=C[C@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587818585	IUESWIVYUCUYDZ-YMTOWFKASA-N	298.199	4.130	0	1	CIAF	
CCCC/C=C\c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	587966962	ZUWHNPFAYJKCHU-WAYWQWQTSA-N	280.274	4.088	0	1	CIAF	
Cc1cccc(CCCCCCC(=O)N2CCCC2)c1	1857561200	LBVALFMOECMORH-UHFFFAOYSA-N	273.420	4.110	0	1	CIAF	
c1ccc(COc2cc3c(cn2)[nH]c2ccccc23)cc1	13728535	ZROLETFFKMIVMZ-UHFFFAOYSA-N	274.323	4.295	0	1	CIAF	in-vivo
CCCSc1ccccc1-c1nc2ncccc2[nH]1	13827115	VAZJBODBBBVOEH-UHFFFAOYSA-N	269.373	4.127	0	1	CIAF	
Cc1cccc(Nc2ccccc2-c2nnc(S)o2)c1C	13828109	XWLIMSFWPMRBPE-UHFFFAOYSA-N	297.383	4.386	0	1	CIAF	
Cc1cccc2nc(-c3ccc(-c4ccccc4)cc3)nn12	26484905	DOMLGZILNOKRRZ-UHFFFAOYSA-N	285.350	4.372	0	1	CIAF	
C[C@]12CC[C@H]3[C@@H](C(=O)C=C4CCCC[C@@]43C)[C@H]1CCC2=O	38780065	SVDSXMKJDCDWLU-UUKVCBHOSA-N	286.415	4.087	0	1	CIAF	
Cc1ccc([C@@H]2CC(=O)c3ccc(C)cc3O2)cc1	45368965	MIEPNGHJBCGJAW-INIZCTEOSA-N	252.313	4.010	0	1	CIAF	in-vivo
Cc1cc2nc(-c3oc4c(c3C)[C@H](O)CCC4)[nH]c2cc1C	586905524	SFNIJJYKKCINQZ-CQSZACIVSA-N	296.370	4.118	0	1	CIAF	
C(=C/c1nc2ccc3ncccc3c2[nH]1)\c1ccsc1	587024832	DTKOYHLBLKQSKW-ZZXKWVIFSA-N	277.352	4.343	0	1	CIAF	
C[C@@H]1CCc2c1nc1cccc3c1c2-c1ccccc1C3=O	587206237	BQDLQZHHFBVJRG-LLVKDONJSA-N	285.346	4.496	0	1	CIAF	
O=C1c2ccccc2-c2cc(C3CC3)nc3cccc1c23	587206299	CFGQNFOIBITUHW-UHFFFAOYSA-N	271.319	4.324	0	1	CIAF	
CC[C@]1(C2CCCCC2)CC(=O)c2cc(C)cc(N)c2O1	587406534	SHBDQAKVXSGEES-GOSISDBHSA-N	287.403	4.272	0	1	CIAF	
C[C@@]1(C2CCCC2)CC(=O)c2ccc3c(c2O1)CCCC3	587527795	WPBZVANSSZZIIY-IBGZPJMESA-N	284.399	4.480	0	1	CIAF	
Cc1ccc(OCc2nc3ccc(Cl)c(C)c3[nH]2)cc1	587565625	NTNBJNWXUNCGIC-UHFFFAOYSA-N	286.762	4.412	0	1	CIAF	
CCn1ncc(-c2[nH]c3cc(Cl)c(F)cc3c2C)c1C	587631682	HOWJKRLHTZDVPJ-UHFFFAOYSA-N	291.757	4.461	0	1	CIAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccccc2[nH]1	587932799	ZNAZOPHOYWXQKJ-SCLBCKFNSA-N	278.355	4.017	0	1	CIAF	
COc1c2cccc(C)c2c(C=O)c2c(C)coc12	13299911	OXXLNNSAKYKTBL-UHFFFAOYSA-N	254.285	4.024	0	1	CIAF	
NC[C@@H](c1ccccc1)c1ccc(-c2ccccc2)cc1	37629023	REEGNXUZOAFZKE-FQEVSTJZSA-N	273.379	4.444	0	1	CIAF	
CC(=O)c1ccc(-c2ccc3c(O)cccc3c2)cc1	66157435	MIMUZYPRSGFIFM-UHFFFAOYSA-N	262.308	4.415	0	1	CIAF	
CC[C@@H](C)Nc1cc(-c2cc(Cl)ccc2OC)ncn1	82161456	CUVVZSZQYYCVDC-SNVBAGLBSA-N	291.782	4.016	0	1	CIAF	
NC/C=C\c1cccc(-c2nccc3c2[nH]c2ccccc23)c1	85990789	XZVXHXOIDZOOAB-XQRVVYSFSA-N	299.377	4.355	0	1	CIAF	
CCCC[C@@H](CC)C[C@]1(CC)O[C@H]1[C@]1(CC)C=CC(=O)O1	95587708	UYKLIVZPURVAGU-UBDQQSCGSA-N	294.435	4.402	0	1	CIAF	
CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C)(C2)[C@H]13	101493227	HGRDQKZKLIQRMK-FEBSWUBLSA-N	294.442	4.102	0	1	CIAF	
CN1CCC(c2ccccc2)=C[C@@H]1Cc1ccc(F)cc1	169320219	JAZTZEAUQNAWKM-IBGZPJMESA-N	281.374	4.156	0	1	CIAF	
O=C(C[C@H]1c2c(F)cccc2-c2cncn21)C1CCCCC1	205789881	IDAMUBBXWPKKDM-HNNXBMFYSA-N	298.361	4.132	0	1	CIAF	in-vitro
Cc1ccnc2[nH]c(-c3ccc(C(F)(F)F)cc3F)nc12	587109814	NXWBIXMUPJKJOU-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
Oc1cc(Cl)ccc1-c1cc2c3c(cccc3n1)CC2	587209197	JIPRDQLAPZUKSA-UHFFFAOYSA-N	281.742	4.359	0	1	CIAF	
Cc1[nH]c2cc(Cl)c(F)cc2c1C(=O)C(F)(F)F	587627731	AXEGXOFTZFELJO-UHFFFAOYSA-N	279.620	4.014	0	1	CIAF	
CCOc1cc(-c2nc3ccc(F)c(F)c3[nH]2)ccc1C	587778438	MUHLBDJYRKLARV-UHFFFAOYSA-N	288.297	4.215	0	1	CIAF	
CCOC(OCC)c1nc(-c2ccc(F)cc2)cs1	587922487	DQEBHSFFJQXNRN-UHFFFAOYSA-N	281.352	4.021	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@@H]2c1ccc(Cl)c(F)c1	963006926	FURWRQBDZBOAMF-CQSZACIVSA-N	295.810	4.393	0	1	CIAF	
COc1cccc(/C=C/c2cccc(F)c2)c1OC	1772626199	QRFFQWYANIUYII-MDZDMXLPSA-N	258.292	4.013	0	1	CIAF	
Oc1nc(-c2ccccc2)c2cc(-c3cccnc3)ccc2n1	1772651661	AGLSFRPQYIOZLY-UHFFFAOYSA-N	299.333	4.064	0	1	CIAF	
CC(=O)Oc1c(C)c(O)cc([C@@H](C)CCC=C(C)C)c1O	2356671282	SVEYZEHSSDWVFD-NSHDSACASA-N	292.375	4.181	0	1	CIAF	
Cc1ccccc1-c1cncnc1Nc1ccccc1	4258377	UJRAQOIMGLWOES-UHFFFAOYSA-N	261.328	4.196	0	1	CIAF	
Cc1[nH]c(-c2cccnc2)nc1-c1cccc(Cl)c1	13553749	MVPMAXOBWUAJBQ-UHFFFAOYSA-N	269.735	4.101	0	1	CIAF	
CC(C)(C)c1cc(-c2ccc(/C=C/C(=O)O)cc2)ccc1O	28463760	OPSUDCLGYJSCRG-IZZDOVSWSA-N	296.366	4.455	0	1	CIAF	
CC(/C=C/C[C@@H](C)CCCC(C)(C)O)=C\C(=O)OC(C)C	29315947	JQXMKVWTSHHTAY-CGGQYXJSSA-N	296.451	4.408	0	1	CIAF	
Clc1ccc2nc(/C=C/c3cccnc3)ccc2c1	95577372	AQBUNPWMHNDBKJ-ZZXKWVIFSA-N	266.731	4.454	0	1	CIAF	
C=Cc1cc(-c2ccccn2)cc(-c2ccccn2)c1	198581462	SHNPMHWOZFAFLP-UHFFFAOYSA-N	258.324	4.454	0	1	CIAF	
Cc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587099917	XPTVSXWXTNGDBS-UHFFFAOYSA-N	259.308	4.063	0	1	CIAF	
C/C=C\c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587207816	WXFSXMSTTQXBFJ-KXFIGUGUSA-N	271.319	4.479	0	1	CIAF	
Cc1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1C	587780774	IFLLXJXODXFTHP-TWGQIWQCSA-N	292.382	4.410	0	1	CIAF	
Fc1ccc2c(c1)-c1cc(n(Cc3cccs3)n1)O2	587875404	DVKKYGISHFXFSD-UHFFFAOYSA-N	272.304	3.905	0	1	CIAF	
CCCC[C@@]1(c2ccc(C)cc2)NCCc2c(C)ccnc21	963083502	CNQZNUNGDLGQBM-FQEVSTJZSA-N	294.442	4.278	0	1	CIAF	
CC(C)[C@@H]1CC[C@]2(C)CCC[C@]3(C)OC(=O)O[C@H]1[C@@H]23	1911576103	LMVQPWHKLWRVOK-AKIOZOGOSA-N	266.381	4.153	0	1	CIAF	
CC(=O)CCC=C(C)CCC=C1C[C@@H](C=C(C)C)OC1=O	2356688598	FWVXVXHMEPTOAS-QGZVFWFLSA-N	290.403	4.290	0	1	CIAF	
CC=CC=CC=CCCC=CC=CC(=O)N[C@@H](C)CC	2356725661	JUGNCEQNFAJJKT-KRWDZBQOSA-N	273.420	4.482	0	1	CIAF	
CC(=O)[C@@H](C)C[C@H](C)C=CCCC=C(C)CCC(=O)O	2356751745	LLXODWJRLDBRID-CABCVRRESA-N	280.408	4.385	0	1	CIAF	
C[C@@](O)(c1ccccc1)c1nc(-c2cccc(F)c2)cs1	61903443	VCNYJKRXDPFYJQ-QGZVFWFLSA-N	299.370	4.205	0	3	CIAF	
c1ccc(-c2ccc(C[C@H]3CN4CCC3CC4)cc2)cc1	3797899	QBLZXWRXSWVMCP-FQEVSTJZSA-N	277.411	4.238	0	1	CIAF	
Nn1c(-c2ccccc2)c2c(c1-c1ccccc1)CCCC2	3814541	MXZHREAIKLZWIM-UHFFFAOYSA-N	288.394	4.415	0	1	CIAF	
C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)CC=C[C@@H]12	13511646	NPOXXVUZFVQYGT-DYKIIFRCSA-N	272.432	4.476	0	1	CIAF	
CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2	13835505	UKCBMHDZLYYTMI-MNOVXSKESA-N	284.790	4.466	0	1	CIAF	in-vivo
CCN(CC)[C@@H]1Cc2ccccc2[C@H](c2ccccc2)C1	26572487	IOXVCFJGOULDSR-QUCCMNQESA-N	279.427	4.475	0	1	CIAF	
Nc1c(C(=O)c2ccc(Cl)cc2)sc2ccccc12	40393456	SOYRXCGRSSKEAM-UHFFFAOYSA-N	287.771	4.368	0	1	CIAF	
Cc1ccc(CNc2cc(-c3ccc(C)cc3)ncn2)cc1	82161349	AKYHAGJKKJGZGY-UHFFFAOYSA-N	289.382	4.373	0	1	CIAF	
CC(C)=CCC/C(C)=C/COC(=O)c1ccc(O)cc1	84154126	ZMIOERHZBVVFLW-SDNWHVSQSA-N	274.360	4.242	0	1	CIAF	biogenic,in-vitro
COc1cc2c(cc1C)C=C[C@@H]1C(C)(C)C(=O)CC[C@@]21C	103227571	USPLRJUDIZISBN-APWZRJJASA-N	284.399	4.293	0	1	CIAF	
CCCC[C@@H](CC)COc1ccc2[nH]cc(CCN)c2c1	205478578	AQOGECBRAFWBAX-CQSZACIVSA-N	288.435	4.264	0	1	CIAF	
CCC/C=C/c1ccc(C(=O)Nc2ccccn2)c(C)c1	299833187	KWGJDOFKKNICPS-VMPITWQZSA-N	280.371	4.456	0	1	CIAF	
CC(C)[C@@](C)(O)c1nc2ccc(Oc3ccccc3)cc2[nH]1	586885907	DLAAZVWFPDIAPZ-GOSISDBHSA-N	296.370	4.219	0	1	CIAF	
Cc1ccc(C)c2[nH]c([C@@H](C)Oc3ccc(F)cc3)nc12	587168830	NUWBQMYQUCQDRJ-GFCCVEGCSA-N	284.334	4.459	0	1	CIAF	
CC1(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587525924	TWTMDKHOZKIZRP-IBGZPJMESA-N	284.399	4.480	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(-c3ccnn3C)c(C)c2c1	587641839	HUBSDSFRUSAZIY-NSHDSACASA-N	267.376	4.390	0	1	CIAF	
CCc1ccc(CN[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)s1	1857746845	ZWCMJUVEUMQUQG-AVRGHOLYSA-N	277.477	4.471	0	1	CIAF	
ClC1=C(Cn2ccnc2)CSc2ccc(Cl)cc21	1857765789	URILDGKPQIVOCS-UHFFFAOYSA-N	297.210	4.292	0	1	CIAF	
COc1cc(-c2cc3c(O)cccc3o2)c(C)c(O)c1C	13485087	LWQZXNMQJHPTQF-UHFFFAOYSA-N	284.311	4.136	0	1	CIAF	
Cc1[nH]c(-c2cccnc2)nc1-c1ccc(Cl)cc1	13553754	RPMBZXJRIHFJQC-UHFFFAOYSA-N	269.735	4.101	0	1	CIAF	
CCCCOc1ccc2c(c1)ncn2-c1ccccc1	13798292	WVIHMNHJKYEWJL-UHFFFAOYSA-N	266.344	4.204	0	1	CIAF	
c1ccc2c(c1)N[C@H](c1ccncc1)c1c[nH]c3nccc-2c13	45371823	GIBIHBNBNTZABW-GOSISDBHSA-N	298.349	4.140	0	1	CIAF	
COC(=O)[C@H](C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12	95552989	WGOODRXOEIQMQN-SECBINFHSA-N	287.746	4.251	0	1	CIAF	
CS[C@H](C(=O)N[C@@H](C)c1ccc(Cl)cc1)C(C)(C)C	103178054	XWZFTKBVWKCIMC-GXFFZTMASA-N	299.867	4.295	0	1	CIAF	
CCn1cc(-c2ocnc2Br)c2ccccc21	103292210	VRKDJZOUUKAYLE-UHFFFAOYSA-N	291.148	4.079	0	1	CIAF	
COc1ccccc1[C@@H]1N(c2ccccc2C)C(=O)C1(C)C	169324181	QRJIOAMXHCKEEA-KRWDZBQOSA-N	295.382	4.118	0	1	CIAF	
CC[C@@H](C)c1nc2cc(Br)c(C)c(C)c2[nH]1	587956535	SHSQDTGAAUOKPJ-SSDOTTSWSA-N	281.197	4.456	0	1	CIAF	
C=Cn1ncc([C@@H]2c3ccccc3C[C@@H](C)N2CCC)c1C	963244918	XZTOWOLAZHRJQM-KUHUBIRLSA-N	295.430	4.038	0	1	CIAF	
CCCC[C@H](CC)COc1cccc(-c2cn(C)nn2)c1	1857762243	VJAMLNMDNRNSEO-AWEZNQCLSA-N	287.407	4.077	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2ccc3occc3c2C1	26664520	NBMBMTFMWYKPHV-OAHLLOKOSA-N	271.404	4.412	0	1	CIAF	
Cc1cc(C)cc(NN2C=N[C@@H](C)[C@H]2c2ccccc2)c1	29329145	ODBGSFNBVMIQKR-YJBOKZPZSA-N	279.387	4.104	0	1	CIAF	
CN(C)[C@@H]1C[C@H](Oc2ccc(Cl)cc2)c2ccccc21	40423343	NNOXYEGAVKKWOL-SJORKVTESA-N	287.790	4.467	0	1	CIAF	
O=c1oc(OCCC2CCCC2)c(Cl)c2ccccc12	40956888	KYRJCOMMFIETOI-UHFFFAOYSA-N	292.762	4.406	0	1	CIAF	
OCc1cc2c(o1)c1ccccc1n2Cc1ccccc1F	96917215	KMMCNVLNAADENS-UHFFFAOYSA-N	295.313	4.067	0	1	CIAF	
CN(C)c1ccc2nc(-c3ccc([18F])cc3)sc2c1	101901959	IEZDEOYLTJBRHY-GKTGUEEDSA-N	271.351	4.168	0	1	CIAF	
C=Cc1cc2c(cc1O)CC[C@@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12	169294073	BFKMKTXWLSOMEF-LDAIKLSLSA-N	298.426	4.252	0	1	CIAF	
CCOCc1ccc(-c2nc3c(Cl)cccc3[nH]2)o1	586903770	VBGSMPJSQUXSPB-UHFFFAOYSA-N	276.723	4.013	0	1	CIAF	
C[C@@H](Oc1ccc(F)cc1)c1nc2cc(F)c(F)cc2[nH]1	587169082	SINYRCPMNBZZRF-MRVPVSSYSA-N	292.260	4.120	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2cccc(C(=O)O)c2[nH]1	587966702	DYYUNSHFYUYKMB-BENRWUELSA-N	284.359	4.411	0	1	CIAF	
Cc1ccc(Cc2coc(-c3ccsc3)n2)cc1	14946222	RGMRJWBWBGBFSO-UHFFFAOYSA-N	255.342	4.302	0	1	CIAF	
CN(C)CCCCOc1ccc(CCc2ccccc2)cc1	29488556	JIDGDRFDNCFEEH-UHFFFAOYSA-N	297.442	4.192	0	1	CIAF	
Brc1ccccc1/C(=C1\C=CC=N1)c1ccc[nH]1	96914198	MKZTYWDWTTXCSK-PFONDFGASA-N	299.171	4.177	0	1	CIAF	
CCCN(Cc1nc2ccccc2[nH]1)c1ccc(C)cc1	96922184	GDHZWJTTXNOETQ-UHFFFAOYSA-N	279.387	4.288	0	1	CIAF	
CCCCCN1CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C	100733216	XPPRDCVATUTJON-KYNGSXCRSA-N	287.447	4.107	0	1	CIAF	
c1ccc(CN2CC[C@]3(CCCc4sccc43)C2)cc1	169324140	OWPVMAGMWADQFI-GOSISDBHSA-N	283.440	4.228	0	1	CIAF	
Fc1ccc2nc(CCc3ccccc3Cl)[nH]c2c1	587060053	ZNOPHUNAORYANS-UHFFFAOYSA-N	274.726	4.141	0	1	CIAF	
Cn1ccnc1-c1c(-c2ccccc2)[nH]c2cccc(F)c12	587635685	LROKFIVTSZEPTN-UHFFFAOYSA-N	291.329	4.375	0	1	CIAF	
COc1ccccc1Cn1c(=S)oc2ccc(C)cc21	1772630536	COCSLDKMENVUJX-UHFFFAOYSA-N	285.368	4.329	0	1	CIAF	
c1ccc(CCCC[N@@]2C[C@H]2c2ccccc2)cc1	1857653256	JGLPIBSNKCVJDZ-OALUTQOASA-N	251.373	4.066	0	1	CIAF	
C=CC=CCC=CCC=CCCC=CC[C@@H](O)[C@H](C)N	2356548750	DBUTWWBBBQFAJO-ZWKOTPCHSA-N	275.436	4.056	0	1	CIAF	
CC(=Cc1ccc(O)cc1)[C@@H](C)Cc1ccc(O)cc1	2356688319	VNUHGFKQPBUSFI-AWEZNQCLSA-N	268.356	4.380	0	1	CIAF	
CC(C)=CCn1c2c(c(=O)c3ccccc31)CCC(C)(C)O2	15267333	OYPYPPOBCGAQGB-UHFFFAOYSA-N	297.398	4.071	0	1	CIAF	
FC(F)(F)Oc1cccc(Nc2noc3ccccc23)c1	45320018	PPPYOTGWHNYUJR-UHFFFAOYSA-N	294.232	4.470	0	1	CIAF	
O=Cc1cc(-c2csc3ccccc23)ccc1O	169699631	WFTNQIMZLPIMSK-UHFFFAOYSA-N	254.310	4.086	0	1	CIAF	
Cc1cc2nc(CCc3cccc(O)c3)[nH]c2cc1Cl	586897307	ZNTCYWPZUUCGJM-UHFFFAOYSA-N	286.762	4.016	0	1	CIAF	
Cc1c(F)ccc2nc(CCc3ccccc3Cl)[nH]c12	587059439	QCLRQOPREPCSPB-UHFFFAOYSA-N	288.753	4.449	0	1	CIAF	
Cc1c(F)cc(-c2nc3cccc(Cl)c3[nH]2)cc1F	587133055	OVRRAYLUEQQGQA-UHFFFAOYSA-N	278.689	4.470	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cccc(O)c2[nH]1	587950774	CKOOLBMEAVBIOZ-ZOWXZIJZSA-N	288.391	4.315	0	1	CIAF	
COc1cc2nc(CC3CCCCCC3)[nH]c2cc1F	587961285	REJVKIGIERVTFR-UHFFFAOYSA-N	276.355	4.224	0	1	CIAF	
CCC[C@@H](C)CCCc1cc(=O)c2ccccc2[nH]1	1772592868	WZGNQLVYHVHBOF-CYBMUJFWSA-N	257.377	4.287	0	1	CIAF	
CC(C)c1nc(NC(=O)c2ccc(F)c(Cl)c2)cs1	1772634662	PLLNORIAWNTXIB-UHFFFAOYSA-N	298.770	4.311	0	1	CIAF	
COc1ccc2c(c1)O[C@@H]1c3cc4ccoc4cc3OC[C@H]21	14612859	ULQNMSRMOWJVNK-RDTXWAMCSA-N	294.306	4.051	0	1	CIAF	
C=C(c1ccccc1OCc1ccsc1)n1ccnc1	28765676	GAMBBNDLDOGVKY-UHFFFAOYSA-N	282.368	4.043	0	1	CIAF	
Cc1ccccc1C1(c2nnc3n2CCCCCC3)CCC1	29044655	UUUYGEMUTWIEJT-UHFFFAOYSA-N	295.430	4.173	0	1	CIAF	
CC[C@]12C=Cn3c4c(c5ccccc53)CCN(CCC1)[C@@H]42	38190839	VKTOXAGUZWAECL-RBUKOAKNSA-N	278.399	4.215	0	1	CIAF	in-vitro
CN(C)c1ccc(C(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1	64549043	KLTAZZXZTVKTAO-DLBZAZTESA-N	299.801	4.392	0	1	CIAF	
CC(C)C1CCC([C@@H]2NCCc3ccc(O)cc32)CC1	83663733	BYFJZGXINPQDIC-RWKZGTHUSA-N	273.420	4.041	0	1	CIAF	
CCCC1=NO[C@@H](CCCCCCCCC(=O)OC)C1	103250952	WXQRZGXETQYFPO-HNNXBMFYSA-N	283.412	4.225	0	1	CIAF	
C=COC(=O)CCCCCCCCCCC(=O)OC=C	112949747	PCKNLONUEZRMLN-UHFFFAOYSA-N	282.380	4.261	0	1	CIAF	
Fc1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1F	586883088	GRMUQAGDRLLLCF-IJZKUYQOSA-N	288.341	4.309	0	1	CIAF	
Cc1nc2cccc3c2c(c1Cc1n[nH]c2ccccc12)CC3	587212011	NTZQRMVXCVXVPV-UHFFFAOYSA-N	299.377	4.109	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](C)([C@H]1CC1(C)C)CC2=O	587491860	ZSHHFWDDMXHDNV-YJBOKZPZSA-N	288.387	4.115	0	1	CIAF	
C/C(=C/c1nc2ccc([C@H](N)N=O)cc2[nH]1)C1CCCCC1	587968620	SNSFDRCUTDJQSA-FPISAVPCSA-N	298.390	4.270	0	1	CIAF	
C[C@@H](Nc1nc2cccc(O)c2[nH]1)c1cccc(Cl)c1	1772651199	XLKSSLQLXVLPOD-SECBINFHSA-N	287.750	4.095	0	1	CIAF	
CCOC1=C[C@H](c2ccc(F)cc2)Oc2ccccc21	211908	GJFYATMBTXHLRE-MRXNPFEDSA-N	270.303	4.337	0	1	CIAF	
CC(=O)C[C@@]1(C)CC[C@H]2[C@@H](CC[C@H]3C[C@H](O)CC[C@@]32C)C1	13825951	RYPAWULVVGKFEC-UESMBRTFSA-N	292.463	4.349	0	1	CIAF	
CC1=C[C@@H]2Cc3nc4cc(F)cc(F)c4c(N)c3[C@H](C1)C2	27523975	NKJPXDDMWQSODY-VHSXEESVSA-N	286.325	4.091	0	1	CIAF	
CC(C)=CCc1c2ccoc2c(C)c2oc(=O)ccc12	59589083	GGSXUZDQHIZYGB-UHFFFAOYSA-N	268.312	4.356	0	1	CIAF	biogenic,in-vitro
c1ccc2c(c1)[nH]c1c(-c3ccc4c(c3)OCO4)nccc12	141324352	KTKADURYTYKVBY-UHFFFAOYSA-N	288.306	4.112	0	1	CIAF	
CC[C@H](O)c1nc2ccc(Sc3ccccc3)cc2[nH]1	586901755	ZOOLROCLLDJVCK-HNNXBMFYSA-N	284.384	4.158	0	1	CIAF	
CSc1ccc2nc(COc3ccc(F)cc3)[nH]c2c1	587169716	IOFHIJFTAVEJLI-UHFFFAOYSA-N	288.347	4.003	0	1	CIAF	
FC(F)(F)[C@H]1CCCc2nc3cccc4c3c(c21)CC4	587210009	AJUOPWXMOBLGHF-NSHDSACASA-N	277.289	4.316	0	1	CIAF	
CCCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587522718	GPFLBRHITBNTGS-AWEZNQCLSA-N	272.388	4.480	0	1	CIAF	
COc1cc2nc(CC3CCCCCC3)[nH]c2cc1C	587960293	HLWQEYAAPJBUIK-UHFFFAOYSA-N	272.392	4.393	0	1	CIAF	
CN(Cc1ccccc1)[C@@H]1CCc2ccsc2CC1	1911585885	XMEMLYUKNGKXBC-MRXNPFEDSA-N	271.429	4.128	0	1	CIAF	
CC[C@H]1C(=O)Nc2ccc(-c3cccc(Cl)c3)cc21	13860655	FPXSSMRJZOTADU-CYBMUJFWSA-N	271.747	4.453	0	1	CIAF	
COc1cccc(-c2cc(=O)c3ccc4occc4c3o2)c1	14677224	OHKLPDQPGIVELF-UHFFFAOYSA-N	292.290	4.215	0	1	CIAF	biogenic,in-vitro
CCOc1c(N)ccc2c1c1ccccc1n2C(C)C	27104537	ZTPWZVPCMQXVOW-UHFFFAOYSA-N	268.360	4.356	0	1	CIAF	
C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)c2ccc(O)cc21	34513627	GIWQIXCJHHWPIT-KVFKSIMTSA-N	286.415	4.170	0	1	CIAF	
COc1cccc2oc(-c3ccc(Cl)cc3)cc(=O)c12	36429861	ZQEBKAYCIWBITP-UHFFFAOYSA-N	286.714	4.122	0	1	CIAF	
COc1ccc(Nc2ccnc3[nH]c4ccccc4c23)cc1	169312101	KAUBARMCYDRJAU-UHFFFAOYSA-N	289.338	4.468	0	1	CIAF	
Cc1cccc(C(=O)[C@H](c2ccccc2)c2ccccn2)c1	169333184	SHAUIPKNSYOVOD-LJQANCHMSA-N	287.362	4.405	0	1	CIAF	
O=C1CCC[C@@H](c2nc3cc(Cl)c(Cl)cc3[nH]2)CC1	586883533	DXMVNZSTHQYRJZ-MRVPVSSYSA-N	297.185	4.487	0	1	CIAF	
Fc1ccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c2c1F	586888634	LLIKMENCYCRGLQ-XIKOKIGWSA-N	296.320	4.213	0	1	CIAF	
CC[C@H](C)n1cc(Cl)c(-c2nc3cc(C)ccc3[nH]2)n1	587081195	XFXDBMABMIJSHD-JTQLQIEISA-N	288.782	4.359	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)C=CC3	587207460	LAGWNOITMMHSDZ-UHFFFAOYSA-N	269.303	4.016	0	1	CIAF	
O=C(CCc1ccccc1)c1nc2c(Cl)cccc2[nH]1	587953564	MDVVKLPHBAQKGH-UHFFFAOYSA-N	284.746	4.032	0	1	CIAF	
Cc1nc(Nc2cccc3cccnc23)c(C)c(C)c1O	1857771195	YMSAHULCULAORF-UHFFFAOYSA-N	279.343	4.004	0	1	CIAF	
CC1=C2C=C3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@@H]3C[C@H]2OC1=O	2356330105	OSCIICWICMLIDJ-BHYHUWAVSA-N	286.415	4.411	0	1	CIAF	
CC=CC=CCCC=CC=CC(=O)NC[C@H](C)CC	2356443151	BQSJNUCEQQSAKU-MRXNPFEDSA-N	261.409	4.174	0	1	CIAF	
C[C@@H]1C=C2C=C[C@H](C)[C@H](CC[C@H]3CC=CC(=O)O3)[C@H]2CC1	2356522885	XSCVDBFFRYSNDD-ABJHKEKUSA-N	286.415	4.433	0	1	CIAF	
CC[C@@]12CCCN(CC[C@H]3c4ccccc4N[C@H]3CC1)C2	2356604202	RJEPJJKXEUNHIR-YTQUADARSA-N	284.447	4.240	0	1	CIAF	
COC(=O)C=C(C)CCC1=C(C)CCCC1(C)C	2356759555	YYOASTPQEZXFMR-UHFFFAOYSA-N	250.382	4.413	0	1	CIAF	
CCCCCCC(=O)CC/C=C/C=C/C(=O)NCC(C)C	14620302	AMCKSJIHLFXIIZ-DQBULIGTSA-N	293.451	4.191	0	1	CIAF	biogenic,in-vitro
CC(=O)O[C@@H](C)CC/C=C/C/C=C/C=C/Cc1cccnc1	34221498	BAXOOIWJRVTJKA-RYVVPKBISA-N	299.414	4.415	0	1	CIAF	
Nc1scc(-c2ccc(F)cc2)c1C(=O)c1ccccc1	43119925	QVECGWWSUMKUBZ-UHFFFAOYSA-N	297.354	4.367	0	1	CIAF	
c1ccc2c(c1)c1ccccc1n2CCCCn1ccnc1	49111548	ZYAPNNYQULYQGL-UHFFFAOYSA-N	289.382	4.471	0	1	CIAF	
CCCCc1ccc(-c2nc(COCC)co2)cc1	72180758	GTZSZSGJRSXWJH-UHFFFAOYSA-N	259.349	4.221	0	1	CIAF	
C[C@@H]1c2c([nH]c3ccc(Cl)cc23)C[C@H]2CCN(C)C[C@H]12	73158134	HSELXWOXZVCNKH-MISXGVKJSA-N	288.822	4.049	0	1	CIAF	
CC(C)NC(=O)N1c2ccccc2Oc2ccccc21	95575898	NNFGOXFGVWOYNQ-UHFFFAOYSA-N	268.316	4.048	0	1	CIAF	
CC1=C2C[C@@]3(C)CC[C@H](C(C)C)[C@@]34C[C@@H](C)[C@@]2(O4)[C@H](O)C1	238769759	HLCNZOPEOXZUQN-RFPOMQOQSA-N	290.447	4.078	0	1	CIAF	
Fc1cc2nc(CCc3ccccc3Cl)[nH]c2cc1F	587059717	ULTLDSZWXAIYDP-UHFFFAOYSA-N	292.716	4.280	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2C12CCC1(CC2)COC1	963222551	BMVXGUAPQGACFS-MRXNPFEDSA-N	299.458	4.129	0	1	CIAF	
CCOC(=O)c1ccc(-c2cccc3ccccc23)cn1	1239472209	XYOGZMIWXGTKNR-UHFFFAOYSA-N	277.323	4.079	0	1	CIAF	
CC(=O)CCC=C(C)CC[C@@H]1C(C)=CC[C@@H](O)C1(C)C	2356549499	DDVNUHLHDWACFY-IAGOWNOFSA-N	278.436	4.435	0	1	CIAF	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)C1=CCC2=O	2356586326	VDFBQTVTYFYMFC-HRMJQOTNSA-N	286.415	4.087	0	1	CIAF	
CN1[CH]C=CC([C@@H]2O[C@@H]3CCCC[C@H]3C3=CCCC[C@@H]32)=C1	2356841661	LCHMIZZXPMUOPY-OKYOBFRVSA-N	284.423	4.218	0	1	CIAF	
CCC(=O)[C@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@@H]2CC[C@H]1N2C	3952726	BVSOMKYAWFJCTH-XFKSJGNHSA-N	299.458	4.355	0	1	CIAF	
CC(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)C=C[C@H]2CCCC[C@@H]21	13379237	FGKFQAXNAHZARK-PSFFPDNBSA-N	298.382	4.080	0	1	CIAF	
NCCCCCCCCCCCCc1ccccn1	13531721	CKIRNALZCRYDMF-UHFFFAOYSA-N	262.441	4.484	0	1	CIAF	
C[C@@H](c1cc2cc(C(C)(C)C)ccc2s1)N(O)C(N)=O	13762741	BNUKMGSPKBBMRN-VIFPVBQESA-N	292.404	4.030	0	1	CIAF	
Clc1ccccc1C1=NO[C@@H](c2ccccc2Cl)O1	40952298	WPWVCBNHFGAQIN-AWEZNQCLSA-N	294.137	4.401	0	1	CIAF	
CN([C@@H]1CCCc2ccccc21)[C@@H]1CC(=O)c2ccccc21	45245082	HPQRVPSYMLEDSN-RTBURBONSA-N	291.394	4.324	0	1	CIAF	
CN(C)[C@@H]1CCN2c3ccccc3Sc3cccc1c32	55646876	XGYHDRUNNACRFL-CYBMUJFWSA-N	282.412	4.296	0	1	CIAF	
CC[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@H]2CC[C@H]1N2C	100720386	JTJFHBTZULUOQN-QKPAOTATSA-N	263.812	4.316	0	1	CIAF	
CC(C)[C@@H]1CC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587522589	FWWURJYAZZRQQR-QFBILLFUSA-N	284.399	4.335	0	1	CIAF	
Cc1ccc(OCc2nc3cccc(Cl)c3[nH]2)cc1	587565812	UIYHOYQEBPLKDA-UHFFFAOYSA-N	272.735	4.104	0	1	CIAF	
Cc1c(C(F)(F)F)[nH]c2cc(Cl)c(F)cc12	587630193	VHAKXGDEHPMOKC-UHFFFAOYSA-N	251.610	4.288	0	1	CIAF	
CCCCC=CC=C[C@@H]1CCC[C@@H]2CC[C@H](O)[C@H](C)N12	2356795586	MGSVZAIVEUDBBE-MLHJIOFPSA-N	277.452	4.055	0	1	CIAF	
N=C(N)c1ccc2cc([C@H]3C[C@@H]3c3ccccc3)ccc2c1	12503692	NQRIWXVAIWPBEM-RTBURBONSA-N	286.378	4.395	0	1	CIAF	
COC(=O)CCCC/C=C(\c1ccccc1)c1cccnc1	26741465	HXCYYOOGOVGGIJ-LDADJPATSA-N	295.382	4.247	0	1	CIAF	
COc1ccc2c(c1)[C@]1(CCN(C)C)CCCC[C@@H]1C=C2	29481614	BLZYFVLJGQBPGT-APWZRJJASA-N	285.431	4.102	0	1	CIAF	
S=C(Nc1ccccc1)OCCCc1ccccc1	45496949	XETINJHFWXECRY-UHFFFAOYSA-N	271.385	4.033	0	1	CIAF	
C1=C(c2cccnc2)C[C@H]2CC[C@@H]1CN2Cc1ccccc1	64448759	CRKOAXCURNCJRQ-FXAWDEMLSA-N	290.410	4.150	0	1	CIAF	
CCc1ccc(-c2cc(NCCC(C)C)ncn2)cc1	82161482	ASDUKTOLTYYUKB-UHFFFAOYSA-N	269.392	4.164	0	1	CIAF	
CCCc1ccc(Oc2cccc(NC(C)=O)c2)c(O)c1	95577071	NXJUYXQYFUYZQU-UHFFFAOYSA-N	285.343	4.095	0	1	CIAF	
CCC(=O)[C@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@H]2CC[C@H]1N2C	100741920	BVSOMKYAWFJCTH-MLYOOKFZSA-N	299.458	4.355	0	1	CIAF	
OCCCCCCCC[C@@H]1C[C@H]2[C@H]1[C@H]1[C@H]2[C@@H]2[C@H]3CC[C@H]3[C@@H]12	102186196	OMPYRTSKXURLIN-BASOQKIWSA-N	288.475	4.494	0	1	CIAF	
NC[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)c(Cl)c1	253637891	MQWKAWWKBPNHLR-CITXGKJTSA-N	270.203	4.082	0	1	CIAF	
Cc1nc(Cl)ccc1-c1cc2c3c(cccc3n1)CC2	587209604	UBAGFXZICGFAGP-UHFFFAOYSA-N	280.758	4.357	0	1	CIAF	
CC/C(C)=C(/N)c1c(C)[nH]c2cc(Cl)c(F)cc12	587631117	HBEDGJFDYGVCRO-VGOFMYFVSA-N	266.747	4.369	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(CCN(C)C)c2c1	587641916	IMKZRPGXULJLOQ-GFCCVEGCSA-N	258.409	4.094	0	1	CIAF	
Fc1ccc(-n2nc3cc2Oc2ccc(F)cc2-3)cc1	587873517	GSBIKKDHJSRAON-UHFFFAOYSA-N	270.238	3.923	0	1	CIAF	
CCC[C@H](c1nc2c(Br)ccnc2[nH]1)C(C)C	587955421	OVSUEFYKPXIRLO-VIFPVBQESA-N	296.212	4.260	0	1	CIAF	
C[C@]1(c2ccc[nH]2)NCCc2cccc(-c3ccccc3)c21	962673244	WKLBVCRWKLUDGC-HXUWFJFHSA-N	288.394	4.091	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12CCC=C2C	963242861	QJDOOPSDOLSAFL-QAPCUYQASA-N	255.405	4.279	0	1	CIAF	
Cc1ccc2[nH]c3c(c2c1)CC[C@H](N[C@@H]1CC[C@H](C)C1)C3	1772581030	CIIXPQMLJXFNRU-CFVMTHIKSA-N	282.431	4.112	0	1	CIAF	
Cc1cccc(C(=O)N2C[C@@]3(C)C[C@@H]2CC(C)(C)C3)c1	460261	YPNKTEKKOLJKON-YJBOKZPZSA-N	271.404	4.036	0	1	CIAF	
CCOC(=O)C[C@H](N)CCCCCCCCC(C)C	13355783	HVOUFDIDWVXORS-OAHLLOKOSA-N	271.445	4.044	0	1	CIAF	
CC(C)=CCc1cc2cc3c(cc2oc1=O)OC(C)(C)C=C3	14679179	RYVQKSTVAJMYJF-UHFFFAOYSA-N	296.366	4.486	0	1	CIAF	
Cc1cc(C)c(CSc2nc3cc[nH]cc-3n2)c(C)c1	103901365	YRVQBHGBOXRZSK-UHFFFAOYSA-N	283.400	4.127	0	1	CIAF	
C/C=C/C=C/c1nc2ccccc2n2ccc(OCC)c12	169340797	LTKMWKVLHSKXDG-YBRHCDHNSA-N	278.355	4.476	0	1	CIAF	
COc1nccc2nc(-c3c(C)ccc4ccccc34)[nH]c12	586883020	FFRKCTMCKNUWHY-UHFFFAOYSA-N	289.338	4.095	0	1	CIAF	
c1ccc2oc(CCc3nc4ccccc4[nH]3)cc2c1	586906729	HCKRGRLUAUYUBE-UHFFFAOYSA-N	262.312	4.094	0	1	CIAF	
Cc1[nH]c2cc(Cl)c(F)cc2c1C(F)(F)F	587629885	MLPCWNXSRVBKTP-UHFFFAOYSA-N	251.610	4.288	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(-c3cncn3C)c(C)c2c1	587642876	PJUQUUVIZLUUOD-NSHDSACASA-N	267.376	4.390	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2cc(F)cnc2[nH]1	587966348	CRGFUVKBMREJJJ-XFFZJAGNSA-N	259.328	4.247	0	1	CIAF	
CC(C)c1cc(CNc2ccc(F)c(Cl)c2)no1	1772597330	DTVYCHSYHFURIG-UHFFFAOYSA-N	268.719	4.203	0	1	CIAF	
C[C@@H]1CCCc2c(-c3cccc4ccccc34)nc(=N)[nH]c21	1857583267	RKCNBFBFPHJRCB-GFCCVEGCSA-N	289.382	4.149	0	1	CIAF	
COc1cccc(C[C@H](O)C2=C(C)CCCC2(C)C)c1	1857631542	MRTUELHLHHMWIR-INIZCTEOSA-N	274.404	4.125	0	1	CIAF	
CC1=CC[C@@H]2C3=C(CC[C@@H]2C)[C@H](O)C[C@]2(C)CC[C@H]1[C@H]32	2356716966	COOIOOAAKZCNGX-MYYRFPJCSA-N	272.432	4.476	0	1	CIAF	
O=C(CN1[CH]C=Cc2ccccc21)c1ccc(Cl)cc1	2356831068	JLYFAIRATUAKCX-UHFFFAOYSA-N	282.750	4.218	0	1	CIAF	
Oc1sc(-c2ccccc2)nc1-c1ccccc1	13822611	WLJXNEXRXHMACL-UHFFFAOYSA-N	253.326	4.183	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC[C@@H](C)N1CCC(O)CC1	36351359	RYRYNUFQAZUZQB-JDZKTDJGSA-N	279.468	4.305	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2C[C@H](F)[C@H]1N2C	58622009	IADBQJBYXQKMJN-ALYAQQCSSA-N	279.374	4.140	0	1	CIAF	
Cc1ccc(-c2nc(NO)c3cc(Cl)ccc3n2)cc1	64479805	WUSKZHRCVCYHBL-UHFFFAOYSA-N	285.734	4.060	0	1	CIAF	
Cc1ccc(Oc2nc3ccc(C)cc3cc2C=O)cc1	72111340	MZDNCPACDDDKRH-UHFFFAOYSA-N	277.323	4.456	0	1	CIAF	
CC1(C)CCCN(CCCc2cccc3occc23)C1	73199627	GILCEBZBWQMDQQ-UHFFFAOYSA-N	271.404	4.487	0	1	CIAF	
C(=C/c1cncnc1-c1cccs1)\c1ccccc1	169327630	HSMXDGKBNZEYPQ-CMDGGOBGSA-N	264.353	4.376	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc(F)c(Br)c2[nH]1	586891002	QNNYCYPEQAXZMU-CPFSXVBKSA-N	297.171	4.368	0	1	CIAF	
CCCC[C@@H](CC)[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446550	YZGXSRSYJVBWHW-OMPKRAJASA-N	288.387	4.028	0	1	CIAF	
O=C1C[C@@]2(C[C@@H]3CC[C@H]2C3)Oc2c1ccc1c2CCCC1	587529222	LTBPFVKCCNHNMQ-SPKLELGKSA-N	282.383	4.089	0	1	CIAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc(F)cc2[nH]1	587931210	RIDNOYQTABPYFE-FZKQIMNGSA-N	296.345	4.156	0	1	CIAF	
Cc1nc(Nc2ccc(Cl)cc2)c(C)c(C)c1O	1772587567	ZITCMRBBEAYHNQ-UHFFFAOYSA-N	262.740	4.109	0	1	CIAF	
Cc1cc(C)c2[nH]ccc2c1Cc1nc2ccccc2[nH]1	1911574495	XZUVXLDXHDFANZ-UHFFFAOYSA-N	275.355	4.252	0	1	CIAF	
CC(C)=CCCC(C)=CCc1cc(O)cc2c1OC(=O)C2	2356437687	BQSTWVNVLQVIEE-UHFFFAOYSA-N	286.371	4.089	0	1	CIAF	
CCC[C@H](C)c1oc(=O)c(C[C@H](C)CC)cc1C	2356792465	JTEPOCODFJKCCN-NEPJUHHUSA-N	250.382	4.440	0	1	CIAF	
Cc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1	13472536	PWYJJIJHWOOEFN-UHFFFAOYSA-N	274.323	4.189	0	1	CIAF	
c1ccc(-c2ccc(C[C@@H]3CN4CCC3CC4)cc2)cc1	13757138	QBLZXWRXSWVMCP-HXUWFJFHSA-N	277.411	4.238	0	1	CIAF	
Cc1nc(N2CCCCC2)c2[nH]c(C3CCCCC3)cc2n1	13834972	MOGULRNDPMIISC-UHFFFAOYSA-N	298.434	4.304	0	1	CIAF	
CN1CCC(=C2c3ccccc3Cc3ccccc32)CC1	27640223	ZOARGTMABFXNDY-UHFFFAOYSA-N	275.395	4.118	0	1	CIAF	in-vivo
CC1(C)C=Cc2cc(O)ccc2N1Cc1ccccc1	45254653	KOPQVOVTBYHFRC-UHFFFAOYSA-N	265.356	4.204	0	1	CIAF	
CCC[C@@H](C)/C=C(\C)[C@H](OC(=O)CC)[C@H](C)C(=O)CC	146779132	YTCLMGGWKSDFLX-DCXCWAKPSA-N	282.424	4.306	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3ccoc3C3CC3)nc2c1	586900872	GAJBAHNUXQEVFD-UHFFFAOYSA-N	252.317	4.317	0	1	CIAF	
COc1cc2c(cc1F)-c1nc3cccc4c3c(c1C2)CC4	587212417	IQDFRISSDSTPJT-UHFFFAOYSA-N	291.325	4.052	0	1	CIAF	
CC(C)(C)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587526018	URPBVYJFOCKASV-GOSISDBHSA-N	272.388	4.335	0	1	CIAF	
CCCC(CCC)NC(=O)c1cccc(C(C)(F)F)c1	1772630170	CEGAIIRLXOXBIV-UHFFFAOYSA-N	283.362	4.497	0	1	CIAF	
C[C@H]1CCCN(c2cc(C(F)(F)F)nc3ccccc23)C1	1857554480	VPOXUEBSLHGYHD-NSHDSACASA-N	294.320	4.490	0	1	CIAF	
Fc1ccc(-c2ccnc3[nH]nc(C4CC4)c23)cc1Cl	1857577376	OXGSUSVOUUVIFK-UHFFFAOYSA-N	287.725	4.295	0	1	CIAF	
O=C(c1cc2c(cn1)sc1ccccc12)N1CCCCC1	26834893	TVXRFJYVRFYDEX-UHFFFAOYSA-N	296.395	4.076	0	1	CIAF	
COC(=O)C1=C(c2ccc(Cl)cc2)CCCCC1	28714398	KLBBBQNCHMPXRI-UHFFFAOYSA-N	264.752	4.231	0	1	CIAF	
CCCCNc1ccnc2[nH]c3ccc(C)cc3c12	40975434	IBXQTNKWHWSGPG-UHFFFAOYSA-N	253.349	4.237	0	1	CIAF	
CC[C@H]1NC(=O)c2[nH]c3ccc(F)cc3c2-c2ccccc21	45484898	QGBULSNDMVSMKQ-CQSZACIVSA-N	294.329	4.169	0	1	CIAF	
Cc1ccc(-c2cc(NCc3ccc(F)cc3)ncn2)cc1	82160738	FLOVEJXPBCZGSD-UHFFFAOYSA-N	293.345	4.203	0	1	CIAF	
CS[C@H](C(=O)N[C@H](C)c1ccc(Cl)cc1)C(C)(C)C	103178056	XWZFTKBVWKCIMC-ZWNOBZJWSA-N	299.867	4.295	0	1	CIAF	
Cc1cccnc1SC12CC3CC(CC(C3)C1)C2	103218664	JIPJCXHMKUOPAQ-UHFFFAOYSA-N	259.418	4.451	0	1	CIAF	
CC[C@H](C)Nc1cc(-c2ccc3ncsc3c2)nc(C)n1	142593701	WWSUPIKKQUTGJD-JTQLQIEISA-N	298.415	4.272	0	1	CIAF	
C(=C/c1n[nH]c2cc(-c3ccncc3)ccc12)\c1ccccn1	166788061	DVNMNCSYYUKIPD-FNORWQNLSA-N	298.349	4.190	0	1	CIAF	
CCOc1cccc2cc(-c3ccc(C)cc3)c(=O)oc12	207499600	LRTCGXDWWJVNBY-UHFFFAOYSA-N	280.323	4.167	0	1	CIAF	
CCC(=O)[C@H]1[C@H](c2ccc(C(C)C)cc2)C[C@H]2CC[C@H]1N2C	253682277	BVSOMKYAWFJCTH-RMJJICAUSA-N	299.458	4.355	0	1	CIAF	
FC(F)(F)c1cc2nc(/C=C/c3ccsc3)[nH]c2cn1	587025572	LGIWCVQTLSLCRV-OWOJBTEDSA-N	295.289	4.209	0	1	CIAF	
Fc1ccc(S)cc1-c1nc2cnc3ccccc3c2[nH]1	587142662	JYNZOAQZGMPYIW-UHFFFAOYSA-N	295.342	4.206	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)C=CCC3	587208782	ZFUSMMZOSWKNFZ-UHFFFAOYSA-N	283.330	4.406	0	1	CIAF	
CC(C)=CCC[C@H](C)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587407115	XDJLTJNZTKUJFI-GUYCJALGSA-N	287.403	4.294	0	1	CIAF	
c1ccc(C[C@@H](c2ccccc2)c2nc3cccnc3[nH]2)cc1	587956127	VJOYCJFCJJVIOZ-KRWDZBQOSA-N	299.377	4.333	0	1	CIAF	
CCC=C[C@H](CC)C[C@]1(CC)C[C@@]2(CC)OC(=O)C[C@H]2O1	2356680309	CUKSEWOBMWHBEW-BURFUSLBSA-N	294.435	4.402	0	1	CIAF	
CCCC[C@@H](c1ccccc1)S(=O)(=O)c1ccccc1	166025916	CTPYGVQKVZZSMK-KRWDZBQOSA-N	288.412	4.392	0	3	CIAF	
Clc1ccc(Nc2cc[n+]3ccccc3c2)cc1Cl	1826	MTFYFZDTISVQRR-UHFFFAOYSA-O	290.173	4.476	0	1	CIAF	in-man
O=Cc1ccc(-c2cc(C=O)c(-c3cccs3)[nH]2)s1	1655117	KVJCQPBWIHKPND-UHFFFAOYSA-N	287.365	4.097	0	1	CIAF	
Cc1ccc([C@H]2c3cc(C)ccc3[C@H]3CN(C)CC[C@H]32)cc1	27852387	KWOCRVIFXSYJRP-HMXCVIKNSA-N	291.438	4.484	0	1	CIAF	
Cc1nc(Nc2cccc(Cl)c2)c2ccccc2n1	43062498	PBBRYDTUZIPLGU-UHFFFAOYSA-N	269.735	4.335	0	1	CIAF	
COc1ccc(-c2nc(-c3cccc(Cl)c3)c[nH]2)cc1	103217000	WVGOLVNWIGKTDB-UHFFFAOYSA-N	284.746	4.406	0	1	CIAF	
Fc1cccc(F)c1-c1cncn1-c1ccc(Cl)cc1	115173212	WIRXGPBZMAEWDU-UHFFFAOYSA-N	290.700	4.471	0	1	CIAF	
Cc1c(-c2cc(F)ccc2O)nc2cccc3c2c1CC3	587212368	GYKSTXQDMKWIIX-UHFFFAOYSA-N	279.314	4.154	0	1	CIAF	
Cc1ccc(OCc2nc3cc(C)c(Cl)cc3[nH]2)cc1	587565480	JIAWRNAYTBMRAT-UHFFFAOYSA-N	286.762	4.412	0	1	CIAF	
Cn1c(-c2ncc(-c3ccccc3)[nH]2)cc2sccc21	1911575989	YEWDLAALVIONQQ-UHFFFAOYSA-N	279.368	4.297	0	1	CIAF	
CC(C)(C)c1cc(O)cc(-c2ccc(C(=O)O)cc2)c1	13603854	QDGQQGJWBKYSPU-UHFFFAOYSA-N	270.328	4.055	0	1	CIAF	
O=Cc1ccc(Oc2ccnc3cc(Cl)ccc23)cc1	15174649	ZWDOUDNVAUDVHB-UHFFFAOYSA-N	283.714	4.493	0	1	CIAF	
Cc1nc2c(OCc3ccccc3)cccn2c1NC(C)C	26171085	AWFCNOCITXUEKX-UHFFFAOYSA-N	295.386	4.042	0	1	CIAF	
O=C(O)c1ccc(NCCCc2cccc(Cl)c2)cc1	29206369	VGJVZFAUKDTWQU-UHFFFAOYSA-N	289.762	4.083	0	1	CIAF	
c1csc([C@@H]2CN3CCC[C@H]3c3ccsc32)c1	29228576	WEPXKPYSFQPUOC-RYUDHWBXSA-N	261.415	4.092	0	1	CIAF	
COC(=O)N[C@@H]1[C@H](C(C)C)CC[C@H](C)[C@@]12C=C(C)CC2	34550700	JORHOTWJPJBGOM-LJIGWXMPSA-N	279.424	4.140	0	1	CIAF	
Cc1ccc2c(c1)CN(CCCCc1ccccc1)C(=O)N2	45372064	NKFCAZZXKLFCMV-UHFFFAOYSA-N	294.398	4.365	0	1	CIAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)OC(=O)OC[C@@H]21	95605831	JPCDFDYITMCEQI-GVAFMPQTSA-N	266.381	4.155	0	1	CIAF	
COC(=O)/C(=C/c1ccccc1Cl)c1ccccc1	103295142	DMDPQEQSGZOUTO-SDNWHVSQSA-N	272.731	4.054	0	1	CIAF	
Oc1ccc2[nH]c(-c3ccc(-c4nccs4)s3)nc2c1	587023588	MRESIPUJEXVRRQ-UHFFFAOYSA-N	299.380	4.121	0	1	CIAF	
Oc1ccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c2c1	587098818	XDTIKZYZOZDOBQ-UHFFFAOYSA-N	296.223	4.093	0	1	CIAF	
CC(C)c1[nH]c2cc(F)ccc2c1C(=O)C(F)(F)F	587633665	JBVMVSFDSMZFKV-UHFFFAOYSA-N	273.229	4.175	0	1	CIAF	
Fc1cnc(Cl)c2[nH]c(CC3CCCCCC3)nc12	587961355	SERBNPVZYOSKIG-UHFFFAOYSA-N	281.762	4.263	0	1	CIAF	
CC1([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)CCC1	963094956	BSACDLHFSNGXND-HOCLYGCPSA-N	259.368	4.078	0	1	CIAF	
Nc1oc2cnccc2c1Nc1cc(Cl)ccc1Cl	1857774860	HNKDGHFFOLIGBX-UHFFFAOYSA-N	294.141	4.460	0	1	CIAF	
Oc1ccccc1-c1nnc(-c2ccc3[nH]ccc3c2)s1	1911586199	ZTVBWSPEFGQAFB-UHFFFAOYSA-N	293.351	4.059	0	1	CIAF	
CC(=O)O[C@@H]1[C@H]2C(C)=CC[C@@]1(C)[C@]1(C)CCC[C@@]21C	2356613425	KYMFKJUXEFKAOD-NQNKBUKLSA-N	262.393	4.101	0	1	CIAF	
CC(C)c1nc(=O)c2ccccc2n1-c1ccccc1Cl	27653039	OJBDZEZGFWOWMP-UHFFFAOYSA-N	298.773	4.163	0	1	CIAF	
Cc1cccc([C@H](OC2CCN(C)CC2)c2ccccc2)c1	28528085	CMAKOHAPTOUGQF-HXUWFJFHSA-N	295.426	4.195	0	1	CIAF	
Cc1cc(C)cc(NN2C=N[C@@H](C)[C@@H]2c2ccccc2)c1	29329153	ODBGSFNBVMIQKR-MAUKXSAKSA-N	279.387	4.104	0	1	CIAF	
Clc1cccc(-c2nc(-c3ccccc3)c[nH]2)c1	40976378	WBWYDZFYOVLMDS-UHFFFAOYSA-N	254.720	4.397	0	1	CIAF	
Clc1ccccc1CN1C=Cc2sccc2C1	95617648	BNJVHGHQYHAEDJ-UHFFFAOYSA-N	261.777	4.388	0	1	CIAF	endogenous,world
CN1[C@@H]2CC[C@@H]1[C@@H](c1ccccc1)[C@H](c1ccccc1)C2	100812599	URXGPOFPBIBVGT-WCIQWLHISA-N	277.411	4.421	0	1	CIAF	
Cc1cc(C)cc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)c1	142541132	ARSHYZUFZADJBR-GTNSWQLSSA-N	258.361	4.002	0	1	CIAF	
C[C@@]12C=Cc3occc3[C@H]1CC[C@]13C[C@H](O)[C@@H](CC[C@@H]12)C3	194959326	CFQVCHDGVRHXNM-OZSIATMZSA-N	284.399	4.357	0	1	CIAF	
CCc1nc2ccccc2n1CCCCNc1ccccc1	473247152	AKROXSFKPGPQRW-UHFFFAOYSA-N	293.414	4.491	0	1	CIAF	
CCc1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1	587035844	UQKDLTITVYVGGB-HNNXBMFYSA-N	298.411	4.043	0	1	CIAF	
C[C@@H]1CC[C@@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1	587522547	FNMSTJFONPKALL-RVZJWNSFSA-N	284.399	4.335	0	1	CIAF	
Cc1ccc(-c2csc(=NCc3ccc(C)o3)[nH]2)cc1	1857604094	XPPKUQZBQZEPIK-UHFFFAOYSA-N	284.384	4.054	0	1	CIAF	
COc1cc(OC)cc([C@@H]2CC[C@H](c3ccccc3)O2)c1	1857640893	KDUXVIHQMVJBPM-MSOLQXFVSA-N	284.355	4.297	0	1	CIAF	
COc1cc2cc(-c3ccc(F)cc3)cnc2cc1OC	3834028	UKJTWBAIJVXDSM-UHFFFAOYSA-N	283.302	4.058	0	1	CIAF	in-vivo
Clc1ccc(-c2c[nH]c(-c3ccccn3)n2)cc1Cl	13553758	QZQSDXHFDJFSKR-UHFFFAOYSA-N	290.153	4.446	0	1	CIAF	
CCCCC[C@H](O)c1cccc(CCCCCC(=O)O)c1	13648918	GSQMMBGEDHPQOD-KRWDZBQOSA-N	292.419	4.488	0	1	CIAF	
c1csc(-c2ccnc3c2[nH]c2ccccc23)c1	28019794	VKEQYPHNKYFWFH-UHFFFAOYSA-N	250.326	4.445	0	1	CIAF	
Clc1ccc2c(c1)CC[C@H]1NC[C@H](c3ccccc3)[C@@H]21	96929837	YJTXADGPCUCDFY-KZNAEPCWSA-N	283.802	4.125	0	1	CIAF	
CC1=Nc2ccccc2C[C@@H](c2ccc(F)cc2)N1C	101275099	QPCDTCXPDOKAKJ-KRWDZBQOSA-N	268.335	4.105	0	1	CIAF	
CC(C)NC(=O)N1c2ccccc2C=Cc2ccccc21	103231523	MTUJKQZUNMFTMO-UHFFFAOYSA-N	278.355	4.427	0	1	CIAF	
CCc1cccc(OC[C@H](CC)Oc2ccc(C)nc2)c1	103282093	MUFWDFKPWUIVDB-INIZCTEOSA-N	285.387	4.189	0	1	CIAF	
CC[C@]12CCN(CC3CC3)[C@@H](Cc3ccc(O)cc31)C2(C)C	118050443	AFZOCGNTFCGOEE-ICSRJNTNSA-N	299.458	4.107	0	1	CIAF	in-man
c1cc(-c2ccsc2)cc(-c2nc3cnccc3[nH]2)c1	587026260	BQEHNPCWOFEEPC-UHFFFAOYSA-N	277.352	4.353	0	1	CIAF	
COc1cc2c(cc1F)Cc1c-2nc2cccc3c2c1CC3	587212132	DRBZGKZTMUJHIB-UHFFFAOYSA-N	291.325	4.052	0	1	CIAF	
CCc1c(Cc2ccccc2)nc2cccc3c2c1CC3	587214730	XIHLWJPGJCCHRT-UHFFFAOYSA-N	273.379	4.487	0	1	CIAF	
CC[C@@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587522837	HPIOQCAKRLIOCB-SFHVURJKSA-N	270.372	4.089	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2ccc3ncccc3c2[nH]1	587967263	LXWXTBDURVXDDZ-VXGBXAGGSA-N	263.344	4.181	0	1	CIAF	
COc1ccc(OC)c(/C=C/c2ccc(F)cc2)c1	1772612581	IJBVHEOKIAOPCX-ZZXKWVIFSA-N	258.292	4.013	0	1	CIAF	
CC[C@H](C)CCCCc1cc(=O)c2ccccc2[nH]1	1772635528	CQRBUVKYBKDUQH-ZDUSSCGKSA-N	257.377	4.287	0	1	CIAF	
CCOc1ccccc1Nc1nc(C)nc2sc(C)cc12	224196	IRHYXNJQFBMREB-UHFFFAOYSA-N	299.399	4.450	0	1	CIAF	
Fc1ccc([C@H]2SCc3nc4ccccc4n32)c(F)c1	5545878	BPINTACQFVWBBA-OAHLLOKOSA-N	288.322	4.108	0	1	CIAF	
c1ccc([C@@H]2SC3(CCNCC3)c3ccccc32)cc1	27880572	RVRFZPWZHBSUEN-KRWDZBQOSA-N	281.424	4.102	0	1	CIAF	
Cc1c(Oc2ccccc2)nc2ccc(F)cc2c1C(=O)O	29469728	MFFBLKGWGIGNCW-UHFFFAOYSA-N	297.285	4.173	0	1	CIAF	
CN(C)CCCCOc1cccc(CCc2ccccc2)c1	29486271	WEHJYXIXWDORRL-UHFFFAOYSA-N	297.442	4.192	0	1	CIAF	
C[C@H]1CCc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587208173	QSBYZFZXJFILRR-NSHDSACASA-N	285.346	4.496	0	1	CIAF	
CC(C)(C)c1ccc2nc(/C=C\c3ccc(N)cc3)[nH]c2n1	587251341	DIYKKXVQUIOOPH-WDZFZDKYSA-N	292.386	4.008	0	1	CIAF	
Cc1[nH]c2ccc(F)c(Cl)c2c1-c1cccnc1	587633158	ZDBLLIGCBBKWGZ-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1Cc1cccc(F)c1	587634167	CMUWXTKNDMTWSY-UHFFFAOYSA-N	257.283	4.345	0	1	CIAF	
Cc1cc(C)cc(C(=O)[C@@H]2NCCc3c2sc(C)c3C)c1	963034181	XXUAXPRCBQUUFR-INIZCTEOSA-N	299.439	4.051	0	1	CIAF	
Clc1ccc2c(c1)CCN[C@@H]2[C@@H]1C[C@H]1c1ccccc1	963376731	ALDDODCQBFPJDA-KSZLIROESA-N	283.802	4.331	0	1	CIAF	
CCn1c(O)nc2cccc(Oc3cc(C)cc(C)c3)c21	1857541477	DVXVPYYPPJWRIL-UHFFFAOYSA-N	282.343	4.171	0	1	CIAF	
Cc1ccccc1-c1ccc(C(=O)NCc2ccccc2)o1	8680091	NRDAHWVAKMEMEF-UHFFFAOYSA-N	291.350	4.185	0	3	CIAF	
COc1ccc(CN[C@H]2CCC23CCC(C)CC3)cc1	205708738	CZPBHRMHJHHUQM-GMXGEUMGSA-N	273.420	4.144	0	3	CIAF	
CCCCn1c(NCc2ccco2)nc2ccccc21	2073203	XZGJFQGFFILJQV-UHFFFAOYSA-N	269.348	4.042	0	1	CIAF	
CC(/C=C/C[C@H](C)CCCC(C)C)=C\C(=O)N(C)C	29308147	LKNCNXMZZZXFMY-RCSINJDYSA-N	265.441	4.430	0	1	CIAF	
CC1(C)[C@H]2CC[C@@H](Cc3cccc4ccc(=O)oc34)[C@@H]1C2	29396275	MXLKAIPAYMXZKV-BPUTZDHNSA-N	282.383	4.408	0	1	CIAF	
CN[C@H]1C[C@H](c2ccc(Cl)cc2)c2ccccc21	29480032	ZEXDXAZYHUYJAL-CVEARBPZSA-N	257.764	4.136	0	1	CIAF	
S=C(Nc1ccccc1)OCCSc1ccccc1	45498400	SRUQMEPRDRHIGX-UHFFFAOYSA-N	289.425	4.192	0	1	CIAF	
c1ccc2oc(-c3cn4nc(C5CC5)sc4n3)cc2c1	143886766	UMBFSHNHFNUWGS-UHFFFAOYSA-N	281.340	4.081	0	1	CIAF	
CCCC(CCC)NC(=O)c1ccc(SC)cc1	148525488	AJGDJERGGFTLHW-UHFFFAOYSA-N	265.422	4.107	0	1	CIAF	
CCCCCC[C@H](O)/C=C/C=C/C=C\CCCC(=O)O	238755720	MLTVEFDQTCQSSZ-WBGSEQOASA-N	280.408	4.241	0	1	CIAF	
Cc1ccc(/C=C/c2nc3ccc(F)c(F)c3[nH]2)cc1F	587146448	MIWSNVYOJBTOAS-QPJJXVBHSA-N	288.272	4.459	0	1	CIAF	
COc1ccc(-c2nc3cccc4c3c(c2C)CC4)cc1	587213683	KATCCPRHHHPAME-UHFFFAOYSA-N	275.351	4.317	0	1	CIAF	
Cc1c(-c2ccc(C(=O)O)cc2)nc2cccc3c2c1CC3	587215215	JPOGKNIYPAQNSI-UHFFFAOYSA-N	289.334	4.007	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H]1C1CCCC1)O2	587405162	JLJLNIWBOAPIRI-DNVCBOLYSA-N	299.414	4.272	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC(C)(C)C[C@H]1C)O2	587406587	SPOVAPXQWBWHQZ-KZULUSFZSA-N	287.403	4.127	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2ccc(C)nc2[nH]1	587966719	FVRCCWDVIPLZRU-ZRDIBKRKSA-N	255.365	4.416	0	1	CIAF	
CC/C(=C/c1nc2ccc(CO)cc2[nH]1)c1ccc(C)cc1	587969185	ZHKACKVCYVRIDO-PTNGSMBKSA-N	292.382	4.314	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]1(COC)CC(C)C	963222700	CEUNZTIBQJYLOE-APWZRJJASA-N	289.463	4.231	0	1	CIAF	
CC(=O)O[C@H]1C=C(C)[C@H]2CC(=C(C)C)C[C@@H]2[C@H](C)C1	3875813	UAVFEMBKDRODDE-VJUNAUMWSA-N	262.393	4.267	0	1	CIAF	in-man
CN(Cc1ccccc1)C12C[C@]3(C)CC1C[C@]3(C)C2	40393781	XAKAWYYFDSWFAX-ZTOOSOLZSA-N	255.405	4.087	0	1	CIAF	
Clc1cccc(-c2c[nH]c(-c3ccccc3)n2)c1	40981089	HXFWMMAHGAUBGO-UHFFFAOYSA-N	254.720	4.397	0	1	CIAF	
Cc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)O2)cc1	42889766	ROFXJDBOYQSWTM-HNNXBMFYSA-N	273.719	4.056	0	1	CIAF	
O=C(c1cccc(Cl)c1)n1c(=S)[nH]c2ccccc21	72112579	MGDKGJQTCFHTNY-UHFFFAOYSA-N	288.759	4.041	0	1	CIAF	
Cc1ccc(-c2ccccc2[C@H]2CCN(C)C2)cc1	96175935	PEDPMDVDRXJXTE-INIZCTEOSA-N	251.373	4.081	0	1	CIAF	
Cc1cc(Cl)ccc1/N=c1/ssnc1Cl	100103635	BLHGSVBPZBUAOC-FMIVXFBMSA-N	277.201	4.052	0	1	CIAF	
CC(=O)OC1[C@@]2(C)CCC[C@@]1(C)[C@H]1CC(C)(C)C[C@@H]12	104372610	UMESJHMLICGCDG-PYTWLRIVSA-N	264.409	4.181	0	1	CIAF	endogenous,in-man
CCC(=O)C(CCCCCc1ccc(O)cc1)C(=O)CC	138205017	UYGPRUFSEDIWFR-UHFFFAOYSA-N	290.403	4.070	0	1	CIAF	
O=C1CCCC2=Nc3ccccc3N[C@@H](c3cccs3)[C@H]12	169690665	JRLPANZOYRXFOE-IRXDYDNUSA-N	296.395	4.357	0	1	CIAF	
Cc1cccc2nc([C@H]3SCCc4sccc43)[nH]c12	587036962	PUUNVGMOYLBPBY-AWEZNQCLSA-N	286.425	4.312	0	1	CIAF	
Cc1ccc(/C=C\c2nc3cccc(C)c3[nH]2)cc1F	587146581	RIUJWZYIIUDJAQ-HJWRWDBZSA-N	266.319	4.489	0	1	CIAF	
CCCC[C@H](CC)[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587404243	CUHSNZJWZVOZCO-LRDDRELGSA-N	275.392	4.127	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C1CCCCCCC1)O2	587406174	QLXDTPKFOZPPRP-QGZVFWFLSA-N	287.403	4.272	0	1	CIAF	
Cc1c(-c2ccc3c(c2)cc(O)n3C)[nH]c2cc(F)ccc12	587636304	VKQVVLIYVUTKMY-UHFFFAOYSA-N	294.329	4.480	0	1	CIAF	
c1cncc(NCc2cn(CC3CC3)c3ccccc23)c1	1772641958	KFMBSPPHARKDCL-UHFFFAOYSA-N	277.371	4.058	0	1	CIAF	
CCCC[C@@H]1CC[C@H](CC)c2ccc(S(=O)(=O)O)cc21	2356872661	ZANYAOJPVAPRQY-QWHCGFSZSA-N	296.432	4.495	0	1	CIAF	
Fc1ccc(-c2c(-c3ccncc3)[nH]c3ccncc23)cc1	12365468	VUSIVTWEFRVZIG-UHFFFAOYSA-N	289.313	4.431	0	1	CIAF	
FC(F)(F)c1ccc(-c2c[nH]c(-c3cccnc3)n2)cc1	13553751	LBXGLKKBCWDFLN-UHFFFAOYSA-N	289.260	4.158	0	1	CIAF	
c1ccc([C@H]2CN3CCC[C@H]3c3ccsc32)cc1	29228582	NTPICZBSXFOFGN-CABCVRRESA-N	255.386	4.031	0	1	CIAF	
O=C(NC1CCCC1)Oc1ccc(O)c(-c2ccccc2)c1	95593035	VBKNPERKJZVRHF-UHFFFAOYSA-N	297.354	4.090	0	1	CIAF	
CN(C)CCC[C@@H](c1cccnc1)c1cccc(Cl)c1	169349868	VNMXAWGDCVGYEE-QGZVFWFLSA-N	288.822	4.209	0	1	CIAF	
Fc1cc2[nH]c(CCc3ccccc3F)nc2cc1Cl	587148293	AWXSEEKCEKDSIB-UHFFFAOYSA-N	292.716	4.280	0	1	CIAF	
CC(C)(C)[C@H](N)c1nc2ccc(Oc3ccccc3)cc2[nH]1	587258416	BCAFLGYVGGLFLL-MRXNPFEDSA-N	295.386	4.401	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H](C3CCCC3)C1)O2	587406388	GUIFDIFSZLHXPR-IFXJQAMLSA-N	299.414	4.272	0	1	CIAF	
Cc1ccc(C(C)C)c(OC(=O)NCc2ccccc2)c1	1772645936	ZXIYNIPYBRAICT-UHFFFAOYSA-N	283.371	4.407	0	1	CIAF	
c1ccc(CCCN[C@H]2CCc3ccsc3CC2)cc1	1911572119	RNWBMEUYJXOGEO-KRWDZBQOSA-N	285.456	4.218	0	1	CIAF	
Cc1cc(O)cc2oc3cc(O)c(Cl)c(C)c3c12	13484943	IQZDCTMTVIBNHE-UHFFFAOYSA-N	262.692	4.267	0	1	CIAF	
CCCCCCSc1ccccc1OC(C)=O	13782080	IIONGZARVQOSAZ-UHFFFAOYSA-N	252.379	4.284	0	1	CIAF	in-vivo
COc1ccc(C[C@H]2C3=C(CCN2C)C2CCC3CC2)cc1	13838297	RKGFJFREEDLSGV-RJYAGPCLSA-N	297.442	4.058	0	1	CIAF	
O=C(c1ccc(OCC2CCCCC2)cc1)C1CC1	28528144	OCDSUWINRBEANT-UHFFFAOYSA-N	258.361	4.238	0	1	CIAF	
CCN(CC)[C@H]1CC[C@H](c2c[nH]c3ccc(F)cc23)C1	34125150	SIYLQZHECCBAJY-JSGCOSHPSA-N	274.383	4.285	0	1	CIAF	
CN1Cc2ccccc2[C@@H](c2cc3ccccc3s2)C1	35786298	OADBNBUTUOPDJD-INIZCTEOSA-N	279.408	4.479	0	1	CIAF	
CC[C@@H]1C[C@@H]2C(C)=C[C@H]3CCCC[C@@H]3[C@@]2(C)C(=O)O1	83921950	DOVJKETUGTWKML-OWVAZHOYSA-N	262.393	4.101	0	1	CIAF	in-vitro
O=C1c2[nH]c3ccccc3c2-c2ccccc2[C@H]2CCCN12	84617073	SKOHNHCRHWQCTK-MRXNPFEDSA-N	288.350	4.126	0	1	CIAF	
CCN(CC)CCO/C(=C1\C2C[C@@H]3C1[C@H]3C2)c1ccccc1	100375748	XXFPAPPEFJYBHA-XWMDMFOVSA-N	297.442	4.042	0	1	CIAF	in-man
CC(=O)O[C@@H]1c2c(C)coc2C[C@H]2CCC[C@H](C)[C@@]12C	238748101	PYDPUVCIWSLYHC-OUENDJJVSA-N	276.376	4.191	0	1	CIAF	
Fc1ccc(/C=C\c2nc3ccc(F)cc3[nH]2)c(F)c1	587149691	PTGUAZCYDZZOMO-KXFIGUGUSA-N	274.245	4.151	0	1	CIAF	
Cc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1O	587215540	JEDZWOOOTPZXST-UHFFFAOYSA-N	261.324	4.014	0	1	CIAF	
Nc1cc(-c2nc3ccc(F)cc3[nH]2)c2ccccc2c1	587252596	ZZOHHBYQSKQBPZ-UHFFFAOYSA-N	277.302	4.104	0	1	CIAF	
CCCc1ccc(C(=O)c2cc3cc(OC)ccc3[nH]2)cc1	13471006	NHHBRNKYCLBKGJ-UHFFFAOYSA-N	293.366	4.360	0	1	CIAF	
Fc1ccccc1[C@H]1c2ccccc2[C@H]2NCCC[C@H]21	27439633	KKPWMPXJALUDFK-CGTJXYLNSA-N	267.347	4.012	0	1	CIAF	
CN[C@@H]1CC[C@@H](c2ccc(F)c(OC)c2)c2ccccc21	29322769	OPNWBQBGQDRXPF-SUMWQHHRSA-N	285.362	4.021	0	1	CIAF	
CC(C)=CCc1cc(/C=C\C(=O)O)cc2c1OC(C)(C)C=C2	40430507	ZKUFWHYBAKVWMB-VURMDHGXSA-N	298.382	4.477	0	1	CIAF	
O=C(c1ccc(O)cc1)c1ccc(-c2cccc(O)c2)s1	64426734	UXVSAGLBWRHSHA-UHFFFAOYSA-N	296.347	4.057	0	1	CIAF	
CCCNc1ncc(-c2ccc(Cl)c(Cl)c2)[nH]1	72112467	ASMAHGRVYDIGQW-UHFFFAOYSA-N	270.163	4.205	0	1	CIAF	
CCCN1CCC(c2cc3ccccc3s2)CC1	95558907	ZSFVXIXYHJMAHE-UHFFFAOYSA-N	259.418	4.491	0	1	CIAF	
COC(OC)c1coc2cc3c(c(C)c12)[C@@H](C)CCC3=O	238772506	UEMZGTWFHWGOJK-VIFPVBQESA-N	288.343	4.113	0	1	CIAF	
Cc1nc(C)c(Cc2nc3cc4ccccc4cc3[nH]2)s1	587010864	FBCPOIGFCJKLCT-UHFFFAOYSA-N	293.395	4.380	0	1	CIAF	
Fc1cccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c12	587081129	SUTQNYBYLGSRNT-ZDUSSCGKSA-N	288.709	4.032	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)[C@@H]2CCCC[C@@H]2C1(C)C	587408546	OYQWRXYJOOEMMG-KSMMKXTCSA-N	299.414	4.127	0	1	CIAF	
CCCC1CCC2(CC1)CC(=O)c1cc(C)cc(N)c1O2	587409470	VFSFJSWQATXUGO-UHFFFAOYSA-N	287.403	4.272	0	1	CIAF	
C[C@@H]1CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587522218	FLCFEXPRKSSXJR-XIKOKIGWSA-N	270.372	4.089	0	1	CIAF	
Cc1cccc2nc(COC/C=C\c3ccccc3)[nH]c12	587781332	TYDZHYGLFUVKRX-POHAHGRESA-N	278.355	4.101	0	1	CIAF	
CCc1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1	653697662	JCXVDDPLQQNWMU-UHFFFAOYSA-N	290.366	4.460	0	1	CIAF	
CC(C)CC[C@H]1c2cccc(Br)c2CCN1C	963289021	HQPXPIUWKBQCAJ-HNNXBMFYSA-N	296.252	4.414	0	1	CIAF	
CC[n+]1c(C=C2C=C(C)OC(C)=C2)sc2ccccc21	358872	SOKVZVCQWCFFFB-UHFFFAOYSA-N	284.404	4.430	0	3	CIAF	
CN(CC1CC1)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1	26287010	ABCRPLPXQMMGFI-TZIWHRDSSA-N	291.438	4.475	0	1	CIAF	
CN(C/C=C/c1ccccc1)CC1=CCc2ccccc21	28246570	ZJKQRVISPCFCCO-JXMROGBWSA-N	275.395	4.271	0	1	CIAF	
CC(C)(C)COc1cc2c3ccccc3nc-2c[nH]1	100640624	XJSZCKCJAMOVEP-UHFFFAOYSA-N	254.333	4.093	0	1	CIAF	in-vivo
c1ccc2c(c1)[C@@H]1[C@H]3CCCC[C@H]3[C@@H]2N2CCCC[C@@H]12	195364147	QEJMRCZGZHIZSC-IKLKHMQRSA-N	267.416	4.499	0	1	CIAF	
C=Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12	195442065	BFKMKTXWLSOMEF-KZXACLCXSA-N	298.426	4.252	0	1	CIAF	
CCCOc1ccccc1[C@H]1CC(=O)c2ccccc2O1	299860430	GQKZYZQYGHSVSN-GOSISDBHSA-N	282.339	4.182	0	1	CIAF	
Nc1ccc2c(c1)CCCc1c-2nc2cccc3c2c1CC3	587211035	KHKGMTBOHPNRBY-UHFFFAOYSA-N	286.378	4.071	0	1	CIAF	
c1cc(Cc2cnc3cccc4c3c2CC4)c2cnccc2c1	587211548	GUAFENRIPMBEFV-UHFFFAOYSA-N	296.373	4.472	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C[C@@H](C)CC(C)(C)C)O2	587405928	OEGVJYIAZDFRSI-OLZOCXBDSA-N	289.419	4.373	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H](c1ccccc1)CC2=O	587487022	YHHCRRHHVGMJBB-QGZVFWFLSA-N	282.339	4.051	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](C)(c1ccccc1)CC2=O	587491892	ZZRXSCAEOLIMMB-LJQANCHMSA-N	296.366	4.225	0	1	CIAF	
CC1(C)C[C@@H]1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587524659	PMJWCJOAVUDQKY-QFBILLFUSA-N	284.399	4.335	0	1	CIAF	
CCCOc1cccc(Cc2nc3ccc(C)cc3[nH]2)c1	587779244	WSJXANTXUDNIIM-UHFFFAOYSA-N	280.371	4.251	0	1	CIAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(F)cc2[nH]1	587931212	RIDNOYQTABPYFE-SCLBCKFNSA-N	296.345	4.156	0	1	CIAF	
CCC[C@@H](c1nc2ccc(Br)nc2[nH]1)C(C)C	587955935	WVEMAXGDIIUGJQ-SECBINFHSA-N	296.212	4.260	0	1	CIAF	
c1cc(C2(c3ccoc3)CCc3ccc4c(c3C2)OC4)co1	1857621472	ANXPGZYXCSCKBW-UHFFFAOYSA-N	292.334	4.240	0	1	CIAF	
CO[C@@H]1CCCc2nc(Nc3c(F)cccc3F)sc21	1857770998	RGYBYYQZTPLQKY-LLVKDONJSA-N	296.342	4.189	0	1	CIAF	
O[C@](C=Cc1ccccc1)(c1cccs1)C(F)(F)F	2356319405	DSCXGFPOMIRNAH-CYBMUJFWSA-N	284.302	4.211	0	1	CIAF	
Cc1cc2c(cc1C)CCC(CCN1CCCC1)=C2	1486349	XBBXZKVUHBAFSA-UHFFFAOYSA-N	255.405	4.119	0	1	CIAF	investigational
CCn1c(C(=O)NCCC(C)C)cc2oc3ccccc3c21	5149902	JOLBXMAZDLBPNM-UHFFFAOYSA-N	298.386	4.183	0	1	CIAF	
Cc1ccc([C@H](c2ccccc2)c2ccccc2O)o1	5547676	JFBAHKBNZUXQRL-GOSISDBHSA-N	264.324	4.474	0	1	CIAF	biogenic
COc1cc2c(cc1C)-c1ccc(OC)c(C)c1CC2	29333195	ILWRBTGKWPRYGS-UHFFFAOYSA-N	268.356	4.086	0	1	CIAF	
COc1ccc(-c2nc(-c3c[nH]c4ccccc34)co2)cc1	49049348	AZQWTMXWSAEHDK-UHFFFAOYSA-N	290.322	4.499	0	1	CIAF	
Cc1ccc2c(ccn2C(=O)/C=C/c2ccccc2)c1	72118549	PJEWZZZYWTXFCL-CSKARUKUSA-N	261.324	4.303	0	1	CIAF	
Nc1ccc(-c2c(-c3ccccc3)nc3ccccn23)cc1	95577196	DTKCLBWZDLVIOY-UHFFFAOYSA-N	285.350	4.251	0	1	CIAF	
CCC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@@H](C1)C2	100869858	XDJOJDHEYDJBLQ-RYUDHWBXSA-N	282.362	4.342	0	1	CIAF	
CC(C)N(C)[C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@@H]1C2	169372802	UNPPYPLDKQOCMW-KYJSFNMBSA-N	255.405	4.209	0	1	CIAF	
CCCC[C@H](CC)COc1ccc2[nH]cc(CCN)c2c1	205478596	AQOGECBRAFWBAX-AWEZNQCLSA-N	288.435	4.264	0	1	CIAF	
C=Cc1ccc(-c2nc3c(F)cc(C)cc3[nH]2)cc1	586881450	MCZXTQFWZRXLME-UHFFFAOYSA-N	252.292	4.320	0	1	CIAF	
Cc1c(-c2cc3c4c(cccc4n2)CC3)cnn1C(C)(C)C	587210459	CIDHCIKFWHXPNV-UHFFFAOYSA-N	291.398	4.260	0	1	CIAF	
O=C(c1c(-c2ccccc2)[nH]c2cc(F)ccc12)C(F)F	587633708	KASQYLNJICBZJQ-UHFFFAOYSA-N	289.256	4.422	0	1	CIAF	
FC(F)(F)c1ccccc1Nc1ncc2c(n1)CCCC2	1857558710	QYBVFKPXNFFFMV-UHFFFAOYSA-N	293.292	4.118	0	1	CIAF	
Nc1ccc(/C=C/c2cccc(OC(F)(F)F)c2)cc1	1857645418	JZKZLRVXUQZESW-SNAWJCMRSA-N	279.261	4.338	0	1	CIAF	
CCC(=O)OCC(C)=CCC[C@@]1(C)O[C@@]2(C)C=C[C@H]1CC2	2356768167	MQJPOSCYXGJLPQ-RYQLBKOJSA-N	292.419	4.180	0	1	CIAF	
CCCC[C@H](C)C[C@]1(C)C=C(CC)C(=CC(=O)OC)O1	2356778478	WEFGPUFCPQPWJS-SUMWQHHRSA-N	280.408	4.385	0	1	CIAF	
COc1cccc2c([C@@H]3[C@@H](CC#N)C3(C)C)c(C)[nH]c12	6933443	CDGSZIIETZIYDA-DOMZBBRYSA-N	268.360	4.138	0	1	CIAF	biogenic
Cc1cnc2[nH]c(-c3csc4ccccc34)cc(=O)c2c1	13557542	XLNXZYPNNSVUMH-UHFFFAOYSA-N	292.363	4.113	0	1	CIAF	
CCN(C)CCc1c(-c2ccc(F)cc2)[nH]c2ccccc12	26641114	GILFIXAIAPMQCS-UHFFFAOYSA-N	296.389	4.468	0	1	CIAF	
O=C(O)CCCCCCc1ccc(Cc2cccnc2)cc1	26842828	GPGFRKSRAOKKRY-UHFFFAOYSA-N	297.398	4.250	0	1	CIAF	
O=C(NC1CCCC1)Oc1cccc(-c2ccccc2)c1	40833691	ASBRBCNHGJSXLE-UHFFFAOYSA-N	281.355	4.385	0	1	CIAF	in-vivo
CN(Cc1coc(-c2ccccc2Cl)n1)C(C)(C)C	72182985	YAJMBYWNITYKLY-UHFFFAOYSA-N	278.783	4.225	0	1	CIAF	
Cc1coc2cc3oc(C(=O)N4CCCCC4)c(C)c3cc12	103248333	FLWCTFILJZJISO-UHFFFAOYSA-N	297.354	4.422	0	1	CIAF	
Cn1c(=O)n(CC(C)(C)C)c2ccc(-c3ccccc3)cc21	114256152	OXGRLUORTBVGQN-UHFFFAOYSA-N	294.398	4.053	0	1	CIAF	
c1ccc(CCCOc2ccccc2-c2cnc[nH]2)cc1	117495295	MUOTYDVZHYSDJC-UHFFFAOYSA-N	278.355	4.088	0	1	CIAF	
Clc1cccc(Nc2ncc3ccccc3n2)c1	137556332	VLRGFVGDCMNXPB-UHFFFAOYSA-N	255.708	4.027	0	1	CIAF	
CN(C)CCC[C@H](c1cccnc1)c1cccc(Cl)c1	169349869	VNMXAWGDCVGYEE-KRWDZBQOSA-N	288.822	4.209	0	1	CIAF	
C[C@@]12CCc3occc3[C@@H]1CC[C@]13C[C@H](O)[C@@H](CC[C@@H]12)C3	195178873	DOZWNCVBURURSR-PLPUAGTOSA-N	286.415	4.277	0	1	CIAF	
Clc1cncc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586883673	KVJYQWXEDSOQDC-YPIXOSSWSA-N	287.794	4.079	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc3c(c2[nH]1)CCCC3	586886474	BYPZMERBEVJVED-CXAGYDPISA-N	254.377	4.345	0	1	CIAF	
CC(C)C[C@H](O)c1nc2ccc(Oc3ccccc3)cc2[nH]1	586900596	HHKXPDNILLZDPV-KRWDZBQOSA-N	296.370	4.435	0	1	CIAF	
O=C(c1ccco1)c1c(C(F)F)[nH]c2cccc(F)c12	587634434	YLQFXPRPVAWWGG-UHFFFAOYSA-N	279.217	4.069	0	1	CIAF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2cc(Cl)c(Cl)cc2[nH]1	587961941	HIMYLKPAKTYSGI-JGVFFNPUSA-N	297.185	4.027	0	1	CIAF	
CN1CCS[C@@H](c2ccc(-c3ccccc3)cc2)C1	1857593112	UNYUJIOACSSQOQ-QGZVFWFLSA-N	269.413	4.073	0	1	CIAF	
c1ccc(-c2cnc3cc4c(cc3c2)[C@@H]2CNC[C@H]4C2)cc1	28527969	XHYZRGYNDDTAST-DLBZAZTESA-N	286.378	4.076	0	1	CIAF	
CC(C)CCC[C@H](C)CCC[C@@H](C)N1CCC[C@H](O)C1	36351350	LPESSEOHEOEPGH-KSZLIROESA-N	283.500	4.464	0	1	CIAF	
Cc1cc(/C=C/c2ccnc3ccccc23)ccc1N	36382854	ZHADRXUXNUFDMQ-SOFGYWHQSA-N	260.340	4.296	0	1	CIAF	
O=C(O)/C=C(\CC[C@H]1C=Nc2ccccc21)c1ccccc1	43013754	OXAGTCZKKGDZPS-STTHAQSSSA-N	291.350	4.435	0	1	CIAF	
Cc1ccc2c(c1)C[C@H]1C[C@@H](c3ccccc3Cl)N2O1	96901104	CHRYCFWKKSYWFB-GUYCJALGSA-N	285.774	4.456	0	1	CIAF	
CCO[C@H](c1ccc(Cl)cc1)[C@@H](C)C1CCNCC1	169329754	KPBIBLBDUBEQTM-LRDDRELGSA-N	281.827	4.053	0	1	CIAF	
CC[C@@]12C[C@H]3C[C@@H](c4ccc(O)cc41)[C@@H](C2)N3CCC1CC1	169338112	ZBSFLPZGHPDTMY-FPWFTKFVSA-N	297.442	4.174	0	1	CIAF	
CCCCCCCCCc1cc(C(=O)OC)c(N)s1	210660223	LNATXBDPMMZJAH-UHFFFAOYSA-N	283.437	4.410	0	1	CIAF	
O=c1c(-c2ccccc2)coc2c1ccc1ccoc12	238763004	SAUCZBLVIUCBIX-UHFFFAOYSA-N	262.264	4.206	0	1	CIAF	
Fc1cccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586882770	BLBAVWYBGVGCBF-GUUCOKDPSA-N	270.351	4.170	0	1	CIAF	
COc1cc2c3c(c1)O[C@](C)(CCC(C)(C)C)[C@@H](C2)C3=O	587443510	QTSLFJFJUZDKOM-SCLBCKFNSA-N	288.387	4.028	0	1	CIAF	
CCC[C@H](c1nc2cc(Cl)ncc2[nH]1)C(C)C	587956006	XVKMWBCRYHHRPD-VIFPVBQESA-N	251.761	4.151	0	1	CIAF	
c1ccc(C[C@H](c2ccccc2)c2nc3cccnc3[nH]2)cc1	587956128	VJOYCJFCJJVIOZ-QGZVFWFLSA-N	299.377	4.333	0	1	CIAF	
CCC[C@H](C)C=C(C)[C@H](OC(=O)CC)[C@@H](C)C(=O)CC	2356648392	YTCLMGGWKSDFLX-JDFRZJQESA-N	282.424	4.306	0	1	CIAF	
O=C(O)C(=Cc1cccc2ccccc12)c1ccccc1	2356814218	BYQSIBFCDPQVFA-UHFFFAOYSA-N	274.319	4.465	0	1	CIAF	
CC(C)(C)c1cc(C(C)(C)C)c2sc(=O)oc2c1O	1657720	SNFKOPKJGBNCDM-UHFFFAOYSA-N	280.389	4.155	0	1	CIAF	
CN(C)CCCCN1c2ccccc2CCc2ccccc21	8577337	LNFGXLOAHGOSNX-UHFFFAOYSA-N	294.442	4.265	0	1	CIAF	
Cc1cc(C)cc(-c2ccc([C@@H](C)C(=O)O)cc2F)c1	26835939	CSCOFCJZZSLCNM-GFCCVEGCSA-N	272.319	4.298	0	1	CIAF	
CCCc1ccccc1Oc1cc(C)ncc1CN(C)C	29125150	JZCIRLJPOBBVMR-UHFFFAOYSA-N	284.403	4.196	0	1	CIAF	
O=c1cc(-c2ccc(C(F)(F)F)cc2)[nH]c2ccccc12	38439475	LGTGACXAWLRXHK-UHFFFAOYSA-N	289.256	4.214	0	1	CIAF	
CCCC/C=C/C=C/C=C/[C@H]1CC[C@@H](OC)[C@@H](C)N1C	95913608	YIOUPFBHICGXGU-VLXASLQNSA-N	277.452	4.343	0	1	CIAF	biogenic,in-vitro
CCCCN1[C@H]2CCC[C@@](c3cccc(O)c3)(C2)[C@H]1C	299847200	XTJBASPHKOZGIB-UWWQBHOKSA-N	273.420	4.077	0	1	CIAF	
CCCC1(c2nc3ccc4ncccc4c3[nH]2)CCC1	586877902	WACVXJHKQCWFHM-UHFFFAOYSA-N	265.360	4.333	0	1	CIAF	
FC(F)(F)Sc1ccc2nc(C3CCC3)[nH]c2c1	586883460	DBTKAJGQPRADHR-UHFFFAOYSA-N	272.295	4.442	0	1	CIAF	
C(=C\c1nc2ccc3ncccc3c2[nH]1)\c1ccsc1	587024831	DTKOYHLBLKQSKW-UTCJRWHESA-N	277.352	4.343	0	1	CIAF	
Cc1ccc2nc([C@H]3SCCc4sccc43)[nH]c2c1	587036408	ABHALVCVPBHJCP-AWEZNQCLSA-N	286.425	4.312	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3ccccc3[nH]2)c1F	587152469	OEPSTUKQONDHFV-GHMZBOCLSA-N	270.282	4.112	0	1	CIAF	
COc1cc(C)ccc1-c1nc2ccc(C(C)(C)C)nc2[nH]1	587925317	LZCDAMIXVWLGPA-UHFFFAOYSA-N	295.386	4.239	0	1	CIAF	
Cc1ccc2c3c1N(CC31CC1)[C@@]2(C)c1ncccc1Cl	963732457	TYCQLHMTFKRDHK-QGZVFWFLSA-N	296.801	4.172	0	1	CIAF	
O=C1CCCCc2ccc(cc2)Oc2cc(ccc2O)CC1	13304398	XXXWRTFKEKSSKV-UHFFFAOYSA-N	296.366	4.413	0	1	CIAF	
C[C@@H]1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CCC(=O)O2	34582479	AQNLWBUTGIPKLD-OSRSDYAFSA-N	264.409	4.325	0	1	CIAF	
CC[C@H](C)[C@H]1C=CCCCC(=O)N1Cc1ccc(C)cc1	34960823	CRLVLPNMCOKTOS-FUHWJXTLSA-N	285.431	4.478	0	1	CIAF	
Cc1cc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2cc1C	587017553	XZMIJIQKKMOZBZ-CQSZACIVSA-N	299.399	4.155	0	1	CIAF	
c1cc2c(c(-c3cc4c5c(cccc5n3)CC4)c1)NCCC2	587211082	BTVWBTLYOQSHHJ-UHFFFAOYSA-N	286.378	4.359	0	1	CIAF	
Oc1ccc(-c2cc3c4c(cccc4n2)CC3)c2cccnc12	587212759	QTVMWBGYZKWFAF-UHFFFAOYSA-N	298.345	4.254	0	1	CIAF	
Cc1ccc(O)c(-c2nc3cccc4c3c(c2C)CC4)c1	587215781	NCZKMSPOWGNICL-UHFFFAOYSA-N	275.351	4.323	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]3CCCC[C@@H]31)O2	587408132	MTQRXVNZCNYQQR-RFUYNDQBSA-N	299.414	4.272	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H](c1ccccc1C)CC2=O	587478314	FOSOHIQVQWIMEM-SFHVURJKSA-N	296.366	4.360	0	1	CIAF	
CC1(C)CC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587525365	OJWSXRCNYBBLJI-LJQANCHMSA-N	284.399	4.480	0	1	CIAF	
C(=C1C2CC3CC(C2)CC1C3)c1nc2ccccc2[nH]1	587966016	GMAWQJVBJXGESC-UHFFFAOYSA-N	264.372	4.402	0	1	CIAF	
CCc1ccc2c(c1)NC(=O)[C@]2(C)Cc1ccc(Cl)cc1	61902585	BZNFFYMTPKJGPN-GOSISDBHSA-N	299.801	4.355	0	3	CIAF	
c1ccc2c(c1)Oc1ccccc1C2NC[C@H]1CCCCO1	28230138	BMONASLEGFNPMR-CQSZACIVSA-N	295.382	4.040	0	1	CIAF	
Cc1ccccc1-c1nc(CN2CCCCCC2)co1	72139616	TUOCKMQXLLCBET-UHFFFAOYSA-N	270.376	4.026	0	1	CIAF	
O=C1CSc2c(Cl)cccc2N1C1CCCCC1	103211836	CSVKDHSZRPUAPL-UHFFFAOYSA-N	281.808	4.111	0	1	CIAF	
Cc1nc2cccc(-c3cc4c5c(cccc5n3)CC4)c2o1	587213514	WUUWTFHOXCFYQS-UHFFFAOYSA-N	286.334	4.450	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H]([C@@H](C)C(C)(C)C)CC2=O	587478285	BRAQQLJUUGJTGN-BDJLRTHQSA-N	290.403	4.361	0	1	CIAF	
CCn1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587515396	MBYKUKBHZVVICN-SFHVURJKSA-N	295.382	4.093	0	1	CIAF	
Cc1c(-c2cc(F)ccc2F)[nH]c2c(C(=O)O)cccc12	587637633	MDEWOQJMPXQPRM-UHFFFAOYSA-N	287.265	4.120	0	1	CIAF	
Cc1cccc([C@H]2c3c(F)cccc3C[C@@H]3CCCN32)c1	963108495	PFLZCOFVCQTVGG-LPHOPBHVSA-N	281.374	4.244	0	1	CIAF	
CC(=O)O[C@@H]1CC[C@@](C)([C@H]2CC=C(C)CC2)OC1(C)C	2356606466	QWSCZGKEUAMOLU-UXLLHSPISA-N	280.408	4.012	0	1	CIAF	
CCCCO[C@H]1CCCc2nc3ccccc3c(N)c21	26667441	KZNCQJGBGFXMDQ-HNNXBMFYSA-N	270.376	4.011	0	1	CIAF	
CCCN[C@H]1Cc2ccccc2[C@H](c2ccccc2)C1	27408170	XRJMFZBXMFXPTC-HKUYNNGSSA-N	265.400	4.133	0	1	CIAF	
Cc1ccccc1O[C@H]1C[C@@H](N(C)C)c2ccccc21	42887823	NBLMTDPDGYITGF-AEFFLSMTSA-N	267.372	4.122	0	1	CIAF	
Cc1ccccc1-c1nc(CN2CCCC[C@H]2C)co1	72181902	MXLOLKRFYASXKK-CQSZACIVSA-N	270.376	4.024	0	1	CIAF	
CCC(=O)[C@@H]1[C@@H](c2ccc3ccccc3c2)C[C@H]2CC[C@H]1N2	100771859	OLNNUDMXMOFMLE-SOAMZJECSA-N	293.410	4.043	0	1	CIAF	
O=N/C=C1\C=CC=CN1Cc1ccc(Br)s1	139442574	VIGFSLWMRUUWEP-VQHVLOKHSA-N	297.177	4.004	0	1	CIAF	
Clc1cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cn1	586882972	DOEKXAHFFLIOLT-ZGNZKYAMSA-N	287.794	4.079	0	1	CIAF	
CCc1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1	587090825	YVKOMUVMMMFVAD-JTQLQIEISA-N	280.652	4.049	0	1	CIAF	
C[C@@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587525346	OFOWGTSYIFVCKT-BFUOFWGJSA-N	284.399	4.480	0	1	CIAF	
C/C(=C/c1nc2cc(F)cnc2[nH]1)C1CCCCC1	587967425	JVCPUCVYDYCKOG-YFHOEESVSA-N	259.328	4.081	0	1	CIAF	
C[C@H]1CC(=O)N(Cc2ccccc2)c2ccccc2S1	5052672	NMFSTGNJEJROKR-ZDUSSCGKSA-N	283.396	4.104	0	1	CIAF	
CC(=O)c1cc(CC=C(C)C)c2oc(C(C)(C)O)cc2c1	13306490	NABSFUNMSPFPQT-UHFFFAOYSA-N	286.371	4.372	0	1	CIAF	
Oc1ccc2c(-c3noc4cc(O)ccc34)cccc2c1	13583577	WGTLZNFFTOQXMD-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	
Fc1ccc(NC(=S)Nc2cccc(Cl)c2)cc1F	13787510	BBKNKFCLJAUUQL-UHFFFAOYSA-N	298.745	4.427	0	1	CIAF	
Cc1ccccc1[C@@H]1C[C@@H](N(C)C)Cc2ccccc21	26821744	PPQJESFHSZPEOS-LPHOPBHVSA-N	265.400	4.003	0	1	CIAF	
O=C(Nc1cc(-c2ccccc2)ccc1O)c1cccs1	29038980	ZDKNSGWZSHUWOU-UHFFFAOYSA-N	295.363	4.373	0	1	CIAF	
C[C@@]12CCC[C@H]1[C@@H]1CCc3cc(O)c(NC=O)cc3[C@H]1CC2	45390117	DYFCAFGQZNSPOB-MVWRLGRASA-N	299.414	4.207	0	1	CIAF	
O[C@]1(C(F)(F)F)c2ccccc2-c2ccc(Cl)cc21	144680258	RHMIYXFVMBDJKT-CYBMUJFWSA-N	284.664	4.119	0	1	CIAF	
CCC(=O)[C@H]1[C@@H]2CC[C@@H](C[C@@H]1c1ccc3ccccc3c1)N2	168666142	OLNNUDMXMOFMLE-HLNWXESRSA-N	293.410	4.043	0	1	CIAF	
Fc1ccc2c(c1)[C@H]1[C@@H]3CCC[C@@H]3[C@H]2N2CCCC[C@H]12	253634421	NIHCLZDTSYUNDM-KQIDPQQZSA-N	271.379	4.248	0	1	CIAF	
Clc1cc(Br)cc2nc(C3CCC3)[nH]c12	586884108	KDEBXYDREWGMJO-UHFFFAOYSA-N	285.572	4.246	0	1	CIAF	
CC[C@H]1OCCC[C@H]1c1nc2cccc(C(F)(F)F)c2[nH]1	586910632	IWANDIIRSSTEPZ-BXKDBHETSA-N	298.308	4.254	0	1	CIAF	
C[C@@H](Oc1ccc(F)cc1)c1nc2cc(F)cc(F)c2[nH]1	587168644	KDVZFLCAQSNDDO-MRVPVSSYSA-N	292.260	4.120	0	1	CIAF	
Cc1[nH]c2ccc(F)c(Cl)c2c1C(=O)C(F)(F)F	587627914	FMNQXMKBHUCVKX-UHFFFAOYSA-N	279.620	4.014	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@@]21CC[C@@H](C)[C@H](C)C1	963016433	YWWQDDSMQPBWKH-GLKRBJQHSA-N	263.450	4.162	0	1	CIAF	
CCCC1(CCC)C[C@@](C)(O)[C@@H]2CC[C@@H](C)C[C@@H]2O1	1857637042	UDJWCUVCGOCKDE-LVQVYYBASA-N	268.441	4.302	0	1	CIAF	
CC(C)NCC1=C(Cl)c2cc(Cl)ccc2SC1	1857649256	XWCDDKNNMGIHLW-UHFFFAOYSA-N	288.243	4.394	0	1	CIAF	
Clc1ncnc2c1c1ccccc1n2-c1ccccc1	26716742	WUSQIUQINNKZDG-UHFFFAOYSA-N	279.730	4.227	0	1	CIAF	
CCc1cc(-c2ccc3c(c2)CCCC3=O)ccc1OC	29123367	BYBHVALQLXWGDY-UHFFFAOYSA-N	280.367	4.444	0	1	CIAF	
c1ccc(-c2nc3cccc(CN4CCCCC4)c3[nH]2)cc1	84604139	JUEPWZSXQYFPDF-UHFFFAOYSA-N	291.398	4.216	0	1	CIAF	
O=C(O)CC/C=C\C[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1c1cccnc1	100021591	WDQMLODRNDPFTE-FHUNMSJRSA-N	285.387	4.022	0	1	CIAF	
CC1(C)C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(F)cc1	169324156	DCNOQGYKKZAOHZ-OAHLLOKOSA-N	287.309	4.079	0	1	CIAF	
Clc1cccc(-c2cncc([C@H]3C[C@H]4CC[C@H]3N4)c2)c1	253806634	NQAZAJCJFXHLDK-BRWVUGGUSA-N	284.790	4.010	0	1	CIAF	in-vitro
Cc1c([C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3C2)cc(F)c(O)c1F	299834262	RPQLCXCNYUKCDF-BQNZHIODSA-N	296.357	4.024	0	1	CIAF	
CCc1ccc2nc(-c3ccc(Cl)cc3NC)[nH]c2c1	587066861	UJSVYVBPPISSEN-UHFFFAOYSA-N	285.778	4.487	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@H](C(C)C)C1)O2	587410221	YZSDBRQPCJLDPY-ACJLOTCBSA-N	287.403	4.127	0	1	CIAF	
O=C(c1ccccc1)c1c(C(F)F)[nH]c2cccc(F)c12	587633868	MGNROJAIGLCRLF-UHFFFAOYSA-N	289.256	4.476	0	1	CIAF	
C[C@@H]1CN2C[C@@H]3CC[C@@H]4CCc5ccc6c(c54)[C@@]3(C)[C@H]2C[C@H]61	2356492929	FRNKVSPOMBSICI-XFEFBADVSA-N	293.454	4.205	0	1	CIAF	
Fc1ccc(Nc2ncnc3ccccc23)c(Cl)c1	104639	DHHUINLPRQLBQG-UHFFFAOYSA-N	273.698	4.166	0	1	CIAF	
CCc1[nH]c2ccccc2c1CCN1CCC[C@H](CC)C1	13433601	IPGCFOJDVQPHFH-HNNXBMFYSA-N	284.447	4.395	0	1	CIAF	
CS[C@]1(C)C[C@H]2[C@@H](C[C@@H]1N1CCCCC1)C2(C)C	17220779	ATUFQGIVQRQCFZ-ORIJERBGSA-N	267.482	4.029	0	1	CIAF	
C[C@H](C(=O)O)c1ccc2c(c1)C=Cc1ccccc1O2	26011941	BEPYIJMPNCCVDH-NSHDSACASA-N	266.296	4.151	0	1	CIAF	
CC(C)N(Cc1c[nH]cn1)c1cc(Cl)cc(Cl)c1	43194980	KZBNGNUZGDEUKC-UHFFFAOYSA-N	284.190	4.132	0	1	CIAF	
CCCCc1ccc(-c2nc3ncccc3o2)cc1	72101457	YIXNAKZYCRRNFM-UHFFFAOYSA-N	252.317	4.232	0	1	CIAF	
C1=C[C@@H]2CC[C@@H]1[C@H](c1c[nH]c3ccccc13)[C@@H]2N1CCCC1	195352371	QSYOYDXUQCIZDG-PBGAUENZSA-N	292.426	4.312	0	1	CIAF	
Cc1cnc2[nH]c(C3(c4ccc(Cl)cc4)CCC3)nc2c1	587073665	JDSXRKVVEJKJHX-UHFFFAOYSA-N	297.789	4.390	0	1	CIAF	
Cc1cc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2cc1F	587132672	IPIWBZUQTRCLDD-UHFFFAOYSA-N	276.261	4.264	0	1	CIAF	
c1ccc(C[C@@H]2Cc3nc4cccc5c4c(c3C2)CC5)cc1	587214655	CPVBPAIQIUMHFC-HNNXBMFYSA-N	285.390	4.291	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccccc1C1CC1)O2	587407212	YVOJEQLHWOZUQA-SFHVURJKSA-N	293.366	4.161	0	1	CIAF	
Fc1ccc(-c2nc(-c3cccc4cc[nH]c34)no2)cc1F	1857656800	XKRBOFFPAKAZCA-UHFFFAOYSA-N	297.264	4.163	0	1	CIAF	
COc1ccccc1NC(=O)O[C@@H]1CCC12CCCCC2	96019253	JNHJMNXSMRMQJA-OAHLLOKOSA-N	289.375	4.357	0	3	CIAF	
C=Cc1c(Oc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O	28818668	BDFLYDFJTMJIBC-UHFFFAOYSA-N	283.371	4.298	0	1	CIAF	
Oc1ccc(Sc2ccc(O)c3ccccc23)cc1	95553085	IKHOBUGSVZZZFJ-UHFFFAOYSA-N	268.337	4.402	0	1	CIAF	
CO/C=C/c1cc2c3c(cccc3n1)C(=O)c1ccccc1-2	587106502	IEPQTFBQOLNGJF-MDZDMXLPSA-N	287.318	4.063	0	1	CIAF	
Oc1ccccc1/C=C/c1cc2c3c(cccc3n1)CC2	587215666	LMVYVPMWFZMAFO-ZHACJKMWSA-N	273.335	4.209	0	1	CIAF	
COc1ccc(-c2ccncc2)cc1OC1CCCC1	18443	ZPWCHZPUWJDXCU-UHFFFAOYSA-N	269.344	4.079	0	1	CIAF	
CC[C@H](C)c1cc2ccccc2nc1SCCN(C)C	26378544	DUYGZTRRRDXXGZ-ZDUSSCGKSA-N	288.460	4.402	0	1	CIAF	
CC(C)c1cc(CN2CCSCC2)cc(C(C)C)c1N	28018766	AAFZPNLZARLGEA-UHFFFAOYSA-N	292.492	4.064	0	1	CIAF	
CCN[C@@H]1C[C@H](Oc2ccccc2C)c2ccccc21	45484577	KJKJGUOGZBYCCJ-AEFFLSMTSA-N	267.372	4.169	0	1	CIAF	
C[C@H](Nc1[nH]cnc2c3ccccc3nc1-2)c1ccccc1	100863569	ALVAPOXOHZKAAJ-LBPRGKRZSA-N	288.354	4.236	0	1	CIAF	
Oc1ccc(/C=C/c2ccc(Br)cc2)cc1	196352377	KWTRACJYOWOJTL-OWOJBTEDSA-N	275.145	4.325	0	1	CIAF	
CCCN(C)[C@@H]1CCc2ccc(O)cc2[C@H]1c1ccccc1	253637772	XYEUSNAILZBOBK-WOJBJXKFSA-N	295.426	4.181	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2cc(Cl)c(F)cc2[nH]1	586887381	GMWYFVZTWISJMT-CPFSXVBKSA-N	252.720	4.259	0	1	CIAF	
CC(C)(C)c1ccc2nc(CCc3cccc(O)c3)[nH]c2c1	586895900	CXBQVDXKJYHRJO-UHFFFAOYSA-N	294.398	4.351	0	1	CIAF	
Oc1ccc2scc(-c3nc4cccc(F)c4[nH]3)c2c1	587033372	UEFJMUGVDSNCRC-UHFFFAOYSA-N	284.315	4.289	0	1	CIAF	
Cc1c(Cl)ccc2nc(/C=C\c3ccc(N)cc3)[nH]c12	587251545	IJHGHVRTLAVARW-WTKPLQERSA-N	283.762	4.277	0	1	CIAF	
Cc1c(-c2cc(C(=O)O)ccc2F)[nH]c2cccc(F)c12	587634202	DSYPDYCBSVMTDJ-UHFFFAOYSA-N	287.265	4.120	0	1	CIAF	
CC=CC[C@H](C(=O)O)c1ccc(-c2ccccc2)cc1	1857656811	ZVRCODPBROUJIT-KRWDZBQOSA-N	266.340	4.488	0	1	CIAF	
CCC[C@H](C)C=C(C)[C@@H](OC(=O)CC)[C@H](C)C(=O)CC	2356648391	YTCLMGGWKSDFLX-DXCKQFNASA-N	282.424	4.306	0	1	CIAF	
CN1CCC2=C(CC1)c1ccccc1Oc1ccccc12	1647	RLYFYCIACXEKPZ-UHFFFAOYSA-N	277.367	4.429	0	1	CIAF	in-man
Cc1c(O)c(C)c(-c2cc3ccccc3o2)c(C)c1O	15118154	HNXZKAQIZMTVBW-UHFFFAOYSA-N	268.312	4.436	0	1	CIAF	
c1ccc(CCc2ccccc2OCc2ccncc2)cc1	29135121	ZERZNONQTWORKG-UHFFFAOYSA-N	289.378	4.446	0	1	CIAF	
C[C@@H]1NC(=S)c2[nH]c3ccccc3c2-c2ccccc21	40423054	KEGVKVAHGWCNNN-JTQLQIEISA-N	278.380	4.175	0	1	CIAF	
Cc1[nH]c2ccccc2c1[C@H](O)c1ccccc1Cl	103244919	WJKAQKGFTKOYBL-MRXNPFEDSA-N	271.747	4.211	0	1	CIAF	
CC[C@H]1C[C@H]2C[C@H]3c4[nH]c5ccccc5c4C=CN(C2)[C@@H]13	2356572443	BFUVNQAOMRUOJS-DYIBVVGTSA-N	278.399	4.356	0	1	CIAF	
Cc1noc(C)c1C1(O)CCCCCCCCC1	5127092	PLSDWYJAFHUKRC-UHFFFAOYSA-N	251.370	4.004	0	1	CIAF	
O=C(O)CCC/C=C/CCCCCCCCCCO	33822298	PRAQPIJZMJJKAO-SOFGYWHQSA-N	270.413	4.301	0	1	CIAF	
CCCCC1CCC(c2nc3c(C(N)=O)cccc3[nH]2)CC1	33967638	PIEVKHTVGXWLEJ-UHFFFAOYSA-N	299.418	4.126	0	1	CIAF	
CCCCCCN(CCCCCC)c1cc(C(=O)O)[nH]n1	42988533	KREBUSYHTIBYKI-UHFFFAOYSA-N	295.427	4.075	0	1	CIAF	
Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@@H]3[C@H]1[C@H]2C3(C)C	165520039	ITXIHEUMAQMSJE-SWRJLBSHSA-N	258.361	4.001	0	1	CIAF	
Fc1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1F	586883089	GRMUQAGDRLLLCF-NOTQWWDFSA-N	288.341	4.309	0	1	CIAF	
CC/C(=C\c1nc2c(Cl)ncnc2[nH]1)c1ccc(C)cc1	587968641	VXWZPVFTEZSUKJ-DHZHZOJOSA-N	298.777	4.265	0	1	CIAF	
Cc1oc2c(c1C)[C@]1(CCC2)NCCc2ccc(F)c(C)c21	962093322	PNGMZBRFHJIOOT-LJQANCHMSA-N	299.389	4.070	0	1	CIAF	
Cc1cc2c(cc1F)[C@](C)(C[C@H]1C[C@H]3CC[C@H]1C3)NCC2	962375561	OBEGTZSATHPHPZ-BFIPOCKSSA-N	287.422	4.321	0	1	CIAF	
Cc1ccnc2c1CCNC21CCCCCCCCC1	963077048	VFNYVFCYKVKXLO-UHFFFAOYSA-N	272.436	4.256	0	1	CIAF	
O=C(Nc1ccc(F)cc1)c1csc2c1CCCCC2	5070325	SRIFPOOLVYSJOL-UHFFFAOYSA-N	289.375	4.408	0	1	CIAF	
Cc1cc(Cl)cc2c1Oc1ccccc1CCN2	26389994	OQLYEUXNAZQHPA-UHFFFAOYSA-N	259.736	4.409	0	1	CIAF	
O=C(O)Cc1c[nH]c2ccc(-c3ccc(Cl)cc3)cc12	26506183	BDZJIRTZXLJDPY-UHFFFAOYSA-N	285.730	4.115	0	1	CIAF	
CC(C)(C)c1ccc2c(c1)C(=O)[C@H](c1ccccc1)CO2	84618164	OPSSKZBRYHJQDZ-INIZCTEOSA-N	280.367	4.343	0	1	CIAF	
Oc1ccc2ccc(-c3cncc(F)c3)c(Cl)c2c1	96282818	JCEKIEMNLATOCB-UHFFFAOYSA-N	273.694	4.400	0	1	CIAF	
Cc1nc(C2CC2)sc1-c1nc2cc(F)c(F)cc2[nH]1	587013207	ZBDBOIUBXYWKQT-UHFFFAOYSA-N	291.326	4.150	0	1	CIAF	
Cc1cnc(Cl)c2nc(-c3cc4c(s3)CCC4)[nH]c12	587034379	TYNLJAQWRJBRSC-UHFFFAOYSA-N	289.791	4.137	0	1	CIAF	
Fc1ccc(OCc2nc3cc4ccccc4cc3[nH]2)cc1	587168966	OZPUBTNSUULOMR-UHFFFAOYSA-N	292.313	4.434	0	1	CIAF	
Cc1cc(-c2cc3c4c(cccc4n2)CC3)cc(C)n1	587212893	RYEZQVYTIQJCHN-UHFFFAOYSA-N	260.340	4.012	0	1	CIAF	
c1ccc2cc(OCc3cn(C4CCCC4)nn3)ccc2c1	1772631232	QFNADPCQOKBVNM-UHFFFAOYSA-N	293.370	4.125	0	1	CIAF	
Cc1ccc(C[C@@H](Oc2ccc(C(C)C)cc2)C(=O)O)cc1	13604714	PIRJHNRBQLJYNE-GOSISDBHSA-N	298.382	4.193	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2ccc3cc[nH]c3c2C1	13738690	MCMMNBMKDJGGIV-MRXNPFEDSA-N	270.420	4.147	0	1	CIAF	
O=Cc1c(Cc2c[nH]c3ccccc23)[nH]c2ccccc12	14585612	GBEJDLJINBVBFG-UHFFFAOYSA-N	274.323	4.053	0	1	CIAF	
C[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@@]2(C)C=CC(=O)C=C12	14946819	BWNQBQAKVQVBHH-GZCBCGQJSA-N	298.426	4.109	0	1	CIAF	
Cc1nc(Nc2ccc(C(F)(F)F)cc2)c2cc[nH]c2n1	27900860	WIAZEISACPKQTR-UHFFFAOYSA-N	292.264	4.029	0	1	CIAF	
CN1CCC[C@H]1c1ccc(/C=C/c2ccccc2)nc1	28472971	IAIMFIRBZCRBRR-CKDFRHGISA-N	264.372	4.019	0	1	CIAF	
Fc1cccc(-c2nsc(-c3cccc(F)c3)n2)c1	73223503	UUTQMTPBPHVQGT-UHFFFAOYSA-N	274.295	4.150	0	1	CIAF	
Cc1cccc(-c2cc(NCc3ccccc3F)ncn2)c1	82168173	CAXBXSBRKCBOPD-UHFFFAOYSA-N	293.345	4.203	0	1	CIAF	
CN([C@H]1CC(=O)c2ccccc21)[C@@H]1CCCc2ccccc21	169299396	HPQRVPSYMLEDSN-MOPGFXCFSA-N	291.394	4.324	0	1	CIAF	
CN(C)[C@H]1CCc2[nH]c3c(-c4ccccc4)cccc3c2C1	169346202	XUUZEGJLMNOABE-HNNXBMFYSA-N	290.410	4.254	0	1	CIAF	
COc1ccc(-c2sc(-c3ccc(C)cc3)nc2O)cc1	299840168	UTTPBILEZSRFJC-UHFFFAOYSA-N	297.379	4.500	0	1	CIAF	
Fc1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1	587153226	XFOSNDKLHWDPJH-GHMZBOCLSA-N	288.272	4.251	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H]3CCCC[C@@H]3C1)O2	587410312	ZXGVNEIPSIBSOE-IQUTYRLHSA-N	299.414	4.272	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H](CC1CCCC1)CC2=O	587485510	VNGRPWALQAZGDE-ZDUSSCGKSA-N	288.387	4.259	0	1	CIAF	
C[C@@H]1CCCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587525349	OFOWGTSYIFVCKT-YJYMSZOUSA-N	284.399	4.480	0	1	CIAF	
Cc1ncc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1	587536160	SMCUXBMIAMXXKZ-OAHLLOKOSA-N	299.395	4.037	0	1	CIAF	
CCCC/C=C\c1nc2cc(C(=O)OC)cc(Cl)c2[nH]1	587965900	QEEBQTJSSCAUCT-SREVYHEPSA-N	292.766	4.206	0	1	CIAF	
CC(=O)O[C@@H]1CC[C@](C)([C@H]2CC=C(C)CC2)OC1(C)C	2356606467	QWSCZGKEUAMOLU-ZMSDIMECSA-N	280.408	4.012	0	1	CIAF	
Cc1ccc(NC(=O)[C@H]2[C@@H]3C=CCCCC[C@@H]32)cc1C	1069479	MPBGWYPDYQRNEJ-IKGGRYGDSA-N	269.388	4.234	0	1	CIAF	
CC1(C)[C@H]2C[C@](C)(O)[C@@H](SCc3ccccc3)C[C@H]21	1634960	NEDQAGMACUPKPI-AESZEHBQSA-N	276.445	4.105	0	1	CIAF	
Fc1ccc(O[C@H](CC2CCNCC2)c2ccccc2)cc1	13530992	UYEIFSRCFKHRRZ-LJQANCHMSA-N	299.389	4.336	0	1	CIAF	
CCC1=N[C@@H](c2ccccc2)c2ccccc2CN1C	13600194	WXIRADDCDHBYHR-SFHVURJKSA-N	264.372	4.030	0	1	CIAF	
CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccc(F)cc1[C@@H]3O	26653501	ZLEPONVOGXLIIX-SFHVURJKSA-N	295.357	4.495	0	1	CIAF	
c1ccc(CCN2CCc3cccc4c3[C@H](CCC4)C2)cc1	27721165	ZFNZVQOUXKDXML-HXUWFJFHSA-N	291.438	4.207	0	1	CIAF	
CCc1c2c(c(C)c3c1Oc1ccccc1O3)C(=O)OC2	35090753	ZFKKNGONIMSJOZ-UHFFFAOYSA-N	282.295	4.126	0	1	CIAF	
CCc1cccc(Nc2nc(-c3ccccc3F)no2)c1	71928168	OQGSJBJWRSEYEP-UHFFFAOYSA-N	283.306	4.182	0	1	CIAF	
C[C@@]1(c2ccccc2)C[C@@H]2C[C@H](c3ccccc3)N1O2	100550228	OHDUOGAHBVEMMM-KSZLIROESA-N	265.356	4.053	0	1	CIAF	
COc1ccc2c(c1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O	135989104	KOIKBRVQCHOUTE-FUHWJXTLSA-N	272.388	4.366	0	1	CIAF	
CCCCCCN(C)C(=O)n1cc2cc(Cl)ccc2n1	169333041	NUKLXUWEFAPMLV-UHFFFAOYSA-N	293.798	4.170	0	1	CIAF	
CCc1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1	224791334	XNCZGBYVFJLUSC-UHFFFAOYSA-N	293.345	4.094	0	1	CIAF	
CC[C@H](C)COCc1ccc(C(C)C)c(OC)c1	238763307	BNNMXVGBDPFCDZ-ZDUSSCGKSA-N	250.382	4.381	0	1	CIAF	
Fc1cccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12	586887413	UCYUQJCDSMGYAN-SCLBCKFNSA-N	278.330	4.074	0	1	CIAF	
Clc1cc2nc(/C=C\c3ccsc3)[nH]c2nc1Cl	587025422	KSPXMQXYYJILAS-UPHRSURJSA-N	296.182	4.497	0	1	CIAF	
Oc1cccc2nc(-c3ccc4cc(Cl)ncc4c3)[nH]c12	587085383	VCQOEDVOOKHWNA-UHFFFAOYSA-N	295.729	4.137	0	1	CIAF	
Cc1cc2nc([C@@H]3C[C@H]3c3cccc(F)c3)[nH]c2cc1F	587160629	DYRYYVVVVLPEKT-QWHCGFSZSA-N	284.309	4.421	0	1	CIAF	
CCC[C@@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587404294	WITOWLVCAHNCDQ-IBGZPJMESA-N	295.382	4.238	0	1	CIAF	
CCc1nccn1-c1c(C)[nH]c2c(C)cc(Cl)cc12	587627287	RPCRESLJSIKCLO-UHFFFAOYSA-N	273.767	4.186	0	1	CIAF	
C/C(=C\c1nc2ccc(C(=O)O)cc2[nH]1)C1CCCCC1	587967514	KTDUJXSBMSTETQ-PKNBQFBNSA-N	284.359	4.245	0	1	CIAF	
Fc1cccc(-c2ccc(-c3cn4c(n3)CCC4)cc2)c1F	1857771089	QZUPTAQWXCJUMM-UHFFFAOYSA-N	296.320	4.442	0	1	CIAF	
O=C(C=CC=CC=Cc1cccs1)N1C=CCCC1	2356488526	PQZFVGYQXOZIIR-UHFFFAOYSA-N	271.385	4.010	0	1	CIAF	
CC1=CC[C@@]2(C(C)=CC=C(Br)C2(C)C)[C@@H](O)C1	2356743091	BILZFZSZRBQMON-DZGCQCFKSA-N	297.236	4.339	0	1	CIAF	
C[C@H](Oc1ccccc1-c1ccccc1)C1=NCCS1	13585619	LTDPDISPKAJTKJ-ZDUSSCGKSA-N	283.396	4.266	0	1	CIAF	
C[C@@H](O)CCC/C=C/C=C/CCCc1ccccn1	14684188	KUXJKPYGNYWXQB-AQPXMDQQSA-N	259.393	4.068	0	1	CIAF	
CC(C)c1nc(=O)c2ccc(Cl)cc2n1-c1ccccc1	27642861	DJNRSFGGHDEVIS-UHFFFAOYSA-N	298.773	4.163	0	1	CIAF	
Cc1ccccc1-c1ccc([C@@H](O)CCCCCO)cc1	64372945	KGSPCPISERJCNI-IBGZPJMESA-N	284.399	4.248	0	1	CIAF	
CC(C)CNc1cc(-c2ccccc2C(F)(F)F)ncn1	82160516	WQRAELAWEIHKNY-UHFFFAOYSA-N	295.308	4.230	0	1	CIAF	
C[C@@]1(c2ccc(Cl)c(Cl)c2)CCCC=C1C(=O)O	117099522	HPJBLNBLFZOWBP-AWEZNQCLSA-N	285.170	4.446	0	1	CIAF	
Cc1cccc(C(=O)[C@@H](c2ccccc2)c2ccccn2)c1	169333183	SHAUIPKNSYOVOD-IBGZPJMESA-N	287.362	4.405	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(Br)c(F)c2[nH]1	586893855	YYQKNADKXUWKJK-FUXBKTLASA-N	297.171	4.368	0	1	CIAF	
Cc1ccc2nc(Cc3ccccc3C(F)(F)F)[nH]c2c1	587107506	UCDFQXUNXVIFRU-UHFFFAOYSA-N	290.288	4.481	0	1	CIAF	
Nc1c(-c2nc3ccc(Cl)nc3[nH]2)ccc2ccccc12	587254111	LXZVTOZXTHNKAS-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@@](C)(C(C)C)C1)O2	587410241	ZBLYNOIIMKUZFG-QZTJIDSGSA-N	287.403	4.127	0	1	CIAF	
CCC=CC[C@H]1C(=O)CC[C@@H]1CCCCCC(=O)OC	2356538586	JVVKRRUQASADLV-LSDHHAIUSA-N	280.408	4.062	0	1	CIAF	
Cc1nnc(C)c2c(C)n(Cc3ccc(Cl)cc3)c(C)c12	316580	CYRSJSOHAFUPAA-UHFFFAOYSA-N	299.805	4.367	0	3	CIAF	
CNC/C=C(\c1cccnc1)c1ccc(Cl)cc1Cl	29315237	ZJOZYSDUPAKSCW-AWNIVKPZSA-N	293.197	4.040	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2ccc3ccsc3c2)C1	38277116	WHFIZFJGGYNLFH-KRWDZBQOSA-N	279.408	4.479	0	1	CIAF	
CCCCCCSc1ccc(C(=O)CCN(C)C)cc1	42919830	KRYZPTMHACIWAT-UHFFFAOYSA-N	293.476	4.493	0	1	CIAF	
CC(C)[C@H](c1ccc(-c2ccccc2)nc1)n1ccnc1	96282895	OHJKAZOYLPCFSM-GOSISDBHSA-N	277.371	4.191	0	1	CIAF	
CN1Cc2ccccc2[C@@H](c2cccc3ccoc23)C1	149445953	SCNQXZMXILXZRI-KRWDZBQOSA-N	263.340	4.010	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1	586886804	DBTFSIZOCJAXBY-TVQRCGJNSA-N	268.282	4.485	0	1	CIAF	
Cc1cc(Br)cc2nc(C(C)(C)Cl)[nH]c12	587008997	QEXLIDHELMVPIM-UHFFFAOYSA-N	287.588	4.108	0	1	CIAF	
Cc1cc(F)c2[nH]c(CNc3ccccc3Cl)nc2c1	587062430	SNKAHRUWFKQLQN-UHFFFAOYSA-N	289.741	4.276	0	1	CIAF	
CCSCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587534313	YMHJEMYCSPVJLO-ZDUSSCGKSA-N	290.428	4.042	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1C(=O)c1ccccc1Cl	587633277	XPGMFBWGQICZCJ-UHFFFAOYSA-N	287.721	4.500	0	1	CIAF	
CCc1c(-c2cn(CC)nc2C)[nH]c2cc(F)ccc12	587635153	DWWAQIAZPIAJNO-UHFFFAOYSA-N	271.339	4.061	0	1	CIAF	
CCc1ccc(C(=O)CCc2nc3ccc(F)cc3[nH]2)cc1	587956654	JGSNRJLRVYOONW-UHFFFAOYSA-N	296.345	4.080	0	1	CIAF	
C[C@@H]1CC[C@@H]2[C@H](C1)OC1(CCCCCCC1)C[C@@]2(C)O	1857752118	VPYQHEMFUDYOFS-WCXIOVBPSA-N	280.452	4.446	0	1	CIAF	
N=C(/C=C/c1ccccc1)NCc1cccc(Cl)c1	13487816	PSKQNMRGQBYCGH-MDZDMXLPSA-N	270.763	4.120	0	1	CIAF	
Cc1ccc2nc(-c3ccc(C(C)(C)C)cc3)[nH]c(=O)c2c1	26650771	TVEUIWZAOMEKKY-UHFFFAOYSA-N	292.382	4.196	0	1	CIAF	
Oc1ccc2c(c1)[C@@H]1CCCN(CCc3ccccc3)[C@H]2C1	27523179	XUJDEWVXHYPTFL-UZLBHIALSA-N	293.410	4.259	0	1	CIAF	
NC(=O)c1ccccc1Nc1cccc(-c2ccccc2)c1	42920261	PREMKUSRXZDGHP-UHFFFAOYSA-N	288.350	4.196	0	1	CIAF	
Oc1ccc(-c2nc(CNCCC3=CCCCC3)co2)cc1	72183341	LICNCJVJOQAYCD-UHFFFAOYSA-N	298.386	4.027	0	1	CIAF	
Cc1ccc2c(c1CCC(C)C)CCC[C@]2(C)CO	84670105	DKAXYJLPBDVEHE-GOSISDBHSA-N	260.421	4.170	0	1	CIAF	
CCC(=O)[C@@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@H]2CC[C@H]1N2C	100741924	BVSOMKYAWFJCTH-SOAMZJECSA-N	299.458	4.355	0	1	CIAF	
CCC[C@H](CC(C)C)NC(=O)c1ccc2nc(C)oc2c1	114426872	XYPBVVWPOXGVDP-CQSZACIVSA-N	288.391	4.081	0	1	CIAF	
COc1c(C(C)C)ccc2c1CC[C@H]1C(=O)CCC[C@]21C	139869013	DGRCFMHHRWYTCF-QFBILLFUSA-N	286.415	4.392	0	1	CIAF	
CNCCC=C(c1sccc1C)c1sccc1C	206057079	SKFDQENCAPLZCU-UHFFFAOYSA-N	277.458	4.468	0	1	CIAF	
C/C=C/c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586990322	BFFPGQJDYIYCSG-GORDUTHDSA-N	287.318	4.185	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3cc(S)ccc3F)nc2c1	587142576	GBNVWPYHXGKGFI-UHFFFAOYSA-N	272.348	4.275	0	1	CIAF	
COc1cccc(CCc2nc3ccc(SC)cc3[nH]2)c1	587931126	LWBHYVKJTFLHRD-UHFFFAOYSA-N	298.411	4.079	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2nc(Cl)c[nH]c-2n1	587967205	INXQAGNNNZWWSU-YFHOEESVSA-N	276.771	4.108	0	1	CIAF	
Fc1cc(C(F)(F)F)c2[nH]c([C@@H]3C[C@H]4C=C[C@@H]3C4)nc2c1	587967777	SCLCAHNBEIHDTQ-QXFUBDJGSA-N	296.267	4.400	0	1	CIAF	
O=C(Cn1ccc2c3ccccc3nc-2c1)c1ccccc1	1772583312	FNGQCKFTXXQATH-UHFFFAOYSA-N	286.334	4.024	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2c(ccc(O)c2Cl)C1	29346349	AJXGFHBBSOZSFY-CYBMUJFWSA-N	281.827	4.025	0	1	CIAF	
Cc1ccc2[nH]nc(Nc3cccc(Cl)c3)c2c1	138083645	QZJZCOUKYWKZOF-UHFFFAOYSA-N	257.724	4.268	0	1	CIAF	
Nc1ncnc2c1sc1ccc(-c3ccccc3)cc12	169321614	DUFISRNDZVJBEZ-UHFFFAOYSA-N	277.352	4.094	0	1	CIAF	
O=NCc1cccc(C2(N3CC=CCC3)CCCCC2)c1	169712762	DVJVYWHLRHQOIT-UHFFFAOYSA-N	284.403	4.374	0	1	CIAF	
CC(C)(Cl)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587007593	GPTOSGRKNJVIPJ-UHFFFAOYSA-N	280.652	4.195	0	1	CIAF	
c1cncc([C@@H]2CCc3c(nc4cccc5c4c3CC5)C2)c1	587213312	VFYLXZRVKSITLE-CQSZACIVSA-N	286.378	4.001	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)([C@H](C)c1ccccc1)O2	587404384	XEQJPJOWYKTOAA-YJYMSZOUSA-N	295.382	4.105	0	1	CIAF	
O=C1C[C@H]([C@@H]2C[C@@H]3C=C[C@H]2C3)Oc2c1ccc1c2CCCC1	587528202	YXSFMCLRNDCIJS-MEQBGZRUSA-N	294.394	4.111	0	1	CIAF	
CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c(C=O)c1C	1911586031	LNEJUACPPLIFJX-MDWZMJQESA-N	288.387	4.454	0	1	CIAF	
CC(C)=CCCC(C)=CCOc1ccc(C(=O)O)cc1	2356338259	RMDHZUUXNBGDEM-UHFFFAOYSA-N	274.360	4.456	0	1	CIAF	
CCC[C@H](C)C=C(C)[C@@H](OC(=O)CC)[C@@H](C)C(=O)CC	2356648394	YTCLMGGWKSDFLX-RVSPLBMKSA-N	282.424	4.306	0	1	CIAF	
Cc1cc(O)cc2oc3c(Cl)c(O)cc(C)c3c12	13484945	YPPCRKIUZHWKRW-UHFFFAOYSA-N	262.692	4.267	0	1	CIAF	
NCCCCCCCCCCCCc1cccnc1	13531727	JAXLDMXXLBSGOC-UHFFFAOYSA-N	262.441	4.484	0	1	CIAF	
Cn1ccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1	13559819	OCRZPEWVUQBGSG-UHFFFAOYSA-N	268.291	4.019	0	1	CIAF	
CC1(c2cc(Cl)ccc2OCC(=O)O)CCCCC1	28948349	KXQIDGUEPXCGEV-UHFFFAOYSA-N	282.767	4.025	0	1	CIAF	
COc1cccc(Oc2cc(C)nc(-c3ccccc3)n2)c1	95572763	HZWISPZEEHDUMF-UHFFFAOYSA-N	292.338	4.253	0	1	CIAF	
C/C(=C/Cl)C/C=C/C=C\CC[C@@H]1CC=CC(=O)O1	209526568	CEOONFMQXSOFRK-OXLIPTNPSA-N	266.768	4.283	0	1	CIAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(F)c(C)c3[nH]2)cc1	586886294	FIFMHTJVJLTSCL-GTNSWQLSSA-N	298.361	4.156	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc3c(c2[nH]1)CCCC3	586886478	BYPZMERBEVJVED-DYVFJYSZSA-N	254.377	4.345	0	1	CIAF	
Cc1ccc(C)c2[nH]c(CCc3ccccc3F)nc12	587149258	JHIGATUSGDWMSM-UHFFFAOYSA-N	268.335	4.104	0	1	CIAF	
C[C@@H]1CC[C@H]([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)C1	587522549	FNMSTJFONPKALL-UVBSCNOISA-N	284.399	4.335	0	1	CIAF	
COc1ccc2c(c1)C[C@@H](c1nc3ccc(C)cc3[nH]1)CC2	587944963	BRGUQCBLXHQWTP-AWEZNQCLSA-N	292.382	4.152	0	1	CIAF	
Cc1ccc(CN[C@@H]2CCc3c([nH]c4ccccc34)C2)cc1	1772642627	CPAIEIJZVFXFPO-MRXNPFEDSA-N	290.410	4.123	0	1	CIAF	
CC(=O)O[C@H]1C2=C(C)CC[C@@]23[C@@H](C)CC[C@H]1C3(C)C	2356558712	JQFQGVTYFRYCHV-BYMSMCERSA-N	262.393	4.101	0	1	CIAF	
Clc1ccc2c(c1)/C(=C1/N=NNN1c1ccccc1)C=N2	100457495	HKSYHWFCJPJHDR-SQFISAMPSA-N	295.733	4.117	0	3	CIAF	
CCCC(=O)Nc1c2c(nc3ccccc13)CCC(C)(C)C2	29307816	GOUULIGXQYYPCR-UHFFFAOYSA-N	296.414	4.488	0	1	CIAF	
Brc1ccc2c(c1)CC/C2=C/c1ccncc1	100056333	MNQUPNOEJZVKRD-XFXZXTDPSA-N	286.172	4.331	0	1	CIAF	in-vivo
c1ccc(-c2ccnc(-c3nc4ccccc4[nH]3)c2)cc1	141838455	LHYFUVRAZZARBY-UHFFFAOYSA-N	271.323	4.292	0	1	CIAF	
CC(C)(C)c1ccc2nc(CCc3ccccc3F)[nH]c2n1	587151514	ZSDCWQMGUJUJBK-UHFFFAOYSA-N	297.377	4.180	0	1	CIAF	
COC1CCC(c2nc3cccc4c3c(c2C)CC4)CC1	587212525	AXDZNCONTLPESW-UHFFFAOYSA-N	281.399	4.314	0	1	CIAF	
c1ccc(OCCCc2cnc3cccc4c3c2CC4)cc1	587213074	XZSFXUQPVSDTRQ-UHFFFAOYSA-N	289.378	4.345	0	1	CIAF	
CC1=C(C)C[C@@H]([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	587405783	NHEOPDALZFNWFY-GUYCJALGSA-N	285.387	4.048	0	1	CIAF	
Cc1coc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1	587534088	VPWVGTRQBPZGCT-KRWDZBQOSA-N	282.339	4.173	0	1	CIAF	
C[C@]1(c2ccco2)CC(=O)c2ccc3c(c2O1)CCCC3	587534575	WIUGNLWFFFGVGC-GOSISDBHSA-N	282.339	4.039	0	1	CIAF	
FC(F)(F)Oc1cc2nc(CC3CC3)[nH]c2cc1Cl	587959489	NTVDIWYEIBGVJB-UHFFFAOYSA-N	290.672	4.067	0	1	CIAF	
C/C(=C\c1nc2cncc(C)c2[nH]1)C1CCCCC1	587966290	BSQWHOWOQCTLSN-DHZHZOJOSA-N	255.365	4.250	0	1	CIAF	
C[C@@]1(c2ccc[nH]2)NCCc2cccc(-c3ccccc3)c21	962673238	WKLBVCRWKLUDGC-FQEVSTJZSA-N	288.394	4.091	0	1	CIAF	
CCCc1cc2c(s1)CCN1Cc3ccccc3C[C@@H]21	1857636489	PHYDRRAPHFDQGK-KRWDZBQOSA-N	283.440	4.356	0	1	CIAF	
CCCC[C@H](C)C[C@@]1(C)C=C(CC)C(=CC(=O)OC)O1	2356778477	WEFGPUFCPQPWJS-GUYCJALGSA-N	280.408	4.385	0	1	CIAF	
Cc1ccc(-c2nc3cnccn3c2Nc2ccccc2)o1	6577396	PHISDJNUJWDWRN-UHFFFAOYSA-N	290.326	4.041	0	3	CIAF	
CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccccc1O	391927	SJOXEWUZWQYCGL-XEZPLFJOSA-N	276.376	4.010	0	1	CIAF	
Cc1ccc2c(=O)cc(-c3cc4ccccc4s3)[nH]c2n1	6522903	CIAZHGARPWZJCQ-UHFFFAOYSA-N	292.363	4.113	0	1	CIAF	
C/C=C/c1ccc(Oc2ccc(O)cc2)c([C@H](C)CO)c1	14687699	IGFDQFOKFLCXFX-ITDFMYJTSA-N	284.355	4.313	0	1	CIAF	
Cc1c(F)ccc2c1[C@H](c1cccc(F)c1Cl)NCC2	96808549	ZCUBCKABVZOISJ-INIZCTEOSA-N	293.744	4.162	0	1	CIAF	
CC(C)=CN1Cc2cccc3[nH]c(=S)n(c23)[C@@H](C)[C@@H]1C	101630451	SKLPNFSHFWPICS-RYUDHWBXSA-N	287.432	4.388	0	1	CIAF	
Cc1ccc(C(=O)[C@H](c2ccccc2)c2ccccn2)cc1	169333186	OHIYQWUWVKENMH-LJQANCHMSA-N	287.362	4.405	0	1	CIAF	
OCCCCCCCC[C@H]1C[C@@H]2[C@@H]1[C@@H]1[C@H]3[C@H]([C@H]4CC[C@H]43)[C@@H]21	231931939	OMPYRTSKXURLIN-OYVZOEINSA-N	288.475	4.494	0	1	CIAF	
CCc1ccc2nc(-c3csc([C@H]4CCCO4)n3)[nH]c2c1	587017005	QUFXOKUAEGUTBH-CQSZACIVSA-N	299.399	4.100	0	1	CIAF	
CC1=CC[C@@]2(CC1)CC(=O)c1ccc3c(c1O2)CCCC3	587523444	IVADNRCTDLDKHO-LJQANCHMSA-N	282.383	4.400	0	1	CIAF	
CC[C@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587525424	PPHRZAHLOSNBAV-LIRRHRJNSA-N	284.399	4.480	0	1	CIAF	
Cc1cc2nc(COc3cccc(C)c3C)[nH]c2cc1F	587563225	AUFVUJFLSOECJS-UHFFFAOYSA-N	284.334	4.206	0	1	CIAF	
CCCC/C=C/c1nc2cc(Br)c(C)nc2[nH]1	587965036	GKMDTFQMXOCYLR-VOTSOKGWSA-N	294.196	4.232	0	1	CIAF	
CC(=O)CCC=C(C)CC[C@@H]1[C@@H]2C[C@H]2C[C@H](O)C1(C)C	2356550164	LTKPTPJAITTZMS-HZMVEIRTSA-N	278.436	4.125	0	1	CIAF	
CC[C@@H](O)[C@@H]1CC=CCC=CCC=CCCCCC(=O)O1	2356664253	NTSLXGQBSLVZGL-SJORKVTESA-N	292.419	4.082	0	1	CIAF	
CC(=O)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C	27321708	BLGNCYFCLKRFPN-MTQWCTHYSA-N	296.410	4.174	0	1	CIAF	
C=C(c1ccccc1)c1cnc2n[nH]cc2c1OCCCC	40466634	CPDYGHWOCSJLDT-UHFFFAOYSA-N	293.370	4.198	0	1	CIAF	
CC1=C2CC[C@@H]3C(=C2CCC1=O)C=C[C@]1(C)[C@@H]3CC[C@]1(C)O	40718921	XIBUJWJQASDJRQ-LFGUQSLTSA-N	298.426	4.110	0	1	CIAF	
O=Cc1cc2c3ccccc3n(-c3ccc(F)cc3)c2cn1	49808432	HQMITPPEGQXASS-UHFFFAOYSA-N	290.297	4.130	0	1	CIAF	
c1ccc(-c2ncc(-c3cnc(-c4ccccc4)o3)cn2)cc1	118627085	BPTBEKPLAPFAQO-UHFFFAOYSA-N	299.333	4.466	0	1	CIAF	
Cc1ncncc1-c1cccc2c(-c3ccccc3)noc12	205211290	RXIZMAUSOHFMGI-UHFFFAOYSA-N	287.322	4.260	0	1	CIAF	
CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@H]1C(=O)O	238760449	SVWIWSHBOOWWND-WWGRRREGSA-N	250.382	4.260	0	1	CIAF	
CCc1ccc2c(c1)Cc1c-2nc2cccc3c2c1CC3	587215704	SFJXSIQBDMYUKR-UHFFFAOYSA-N	271.363	4.467	0	1	CIAF	
Nc1cc(-c2nc3ccnc(Cl)c3[nH]2)c2ccccc2c1	587251342	DKMBFBHDYBAPNK-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
Cc1c(-c2cccnc2)[nH]c2cc(Cl)c(F)cc12	587632779	PTLHQPKPJSBQKJ-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
COc1cccc(C)c1-c1nc2cc(Cl)c(F)cc2[nH]1	587787400	SGZXQHQCCUIKDM-UHFFFAOYSA-N	290.725	4.339	0	1	CIAF	
COc1ccc2nc(C(C)(C)c3ccccc3C)[nH]c2c1	587955462	PFJAZGHLHZEICL-UHFFFAOYSA-N	280.371	4.206	0	1	CIAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2ccc(C(C)(C)C)cc2[nH]1	587960952	CWCFCJZNAVDVPZ-RYUDHWBXSA-N	284.403	4.018	0	1	CIAF	
Oc1ccc(/C=C/c2cccc(OC(F)(F)F)c2)cc1	1857748419	UIJMRBFCUSNRHC-SNAWJCMRSA-N	280.245	4.461	0	1	CIAF	
O[C@@](C=Cc1ccccc1)(c1cccs1)C(F)(F)F	2356319406	DSCXGFPOMIRNAH-ZDUSSCGKSA-N	284.302	4.211	0	1	CIAF	
C[C@@]12CCC[C@@](O)(C1)[C@H]1CC3(CCCCC3)[C@]1(CO)CC2	2356624761	ONDADQPLYKHMAE-PBWTXFEYSA-N	292.463	4.041	0	1	CIAF	
CCCCN1CC[C@H](C2C3CC4CC(C3)CC2C4)C1	26271877	PCNHTAACIAUXRN-WUAWYGOHSA-N	261.453	4.181	0	1	CIAF	
c1ccc([C@H]2CN3CCCC[C@H]3c3ccccc32)cc1	28017981	RDHQAERKGRHFCB-MOPGFXCFSA-N	263.384	4.359	0	1	CIAF	
C[C@H](C(=O)O)c1cccc2c1[nH]c1ccc(Cl)cc12	28457535	HUHCRAHALMMXEL-QMMMGPOBSA-N	273.719	4.163	0	1	CIAF	
CO[C@H]1OC(c2ccccc2)=Cc2nc3ccccc3cc21	49035402	UWSPHANAEOKRRQ-IBGZPJMESA-N	289.334	4.408	0	1	CIAF	
CC(C)N1C(=O)C[C@@H](c2ccco2)Sc2ccccc21	95560662	YFQTWGCBQFKDJB-HNNXBMFYSA-N	287.384	4.258	0	1	CIAF	
CCC(C)(C)N[C@@H](C)[C@@H](O)c1ccc(Cl)c(Cl)c1	169326216	ZUVDVUBYPVXLLW-TVQRCGJNSA-N	290.234	4.194	0	1	CIAF	
Fc1cccc2nc([C@H]3C[C@]34CCc3ccccc34)[nH]c12	586887405	UCYUQJCDSMGYAN-ACJLOTCBSA-N	278.330	4.074	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(Br)cc2[nH]1	586893480	YDTDADPFJPCRTQ-RNCFNFMXSA-N	279.181	4.229	0	1	CIAF	
Fc1ccc2nc(-c3ncsc3-c3ccccc3)[nH]c2c1	587028296	PPMBBQFUEVBFGY-UHFFFAOYSA-N	295.342	4.493	0	1	CIAF	
FC(F)=C(F)CCc1cc2c3c(cccc3n1)CC2	587209227	KNPOLYILMRRNAO-UHFFFAOYSA-N	263.262	4.344	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H]([C@@H](C)C(C)(C)C)CC2=O	587478288	BRAQQLJUUGJTGN-BZNIZROVSA-N	290.403	4.361	0	1	CIAF	
Nc1oc2cnccc2c1Nc1ccc(Cl)c(Cl)c1	1857648034	CFCRUHFVXBOZRW-UHFFFAOYSA-N	294.141	4.460	0	1	CIAF	
CCCCCCO[C@H]1CC[C@@H](OCc2ccccc2)O1	2356829969	JCNKJRWUXUAACA-SJORKVTESA-N	278.392	4.263	0	1	CIAF	
O=C(CSc1c(Cl)cccc1Cl)C(F)(F)F	13859418	MWZSHQFNLVOHGO-UHFFFAOYSA-N	289.105	4.217	0	1	CIAF	
Cc1ccccc1NC(=O)Oc1ccc2cccnc2c1	27723714	JIQQNSVHJRPGNX-UHFFFAOYSA-N	278.311	4.154	0	1	CIAF	
CCOP(=O)(OCC)[C@H]1CN1[C@H](CC)c1ccccc1	71296151	SJKZEXKYQGUZOT-YSPPHNQVSA-N	297.335	4.046	0	1	CIAF	
Clc1cc2nc([C@H]3Cc4ccccc4S3)[nH]c2cn1	587041678	DAUKTUYIMPNQCN-GFCCVEGCSA-N	287.775	4.001	0	1	CIAF	
Fc1ccc2c(-c3nc4c(Cl)ccnc4[nH]3)coc2c1	587176047	ZWTMWMVRECYXCY-UHFFFAOYSA-N	287.681	4.164	0	1	CIAF	
O=C1C[C@H](Cc2ccccc2)Oc2c1ccc1c2CCCC1	587521810	DDYKLYLXIWNDRF-INIZCTEOSA-N	292.378	4.142	0	1	CIAF	
COc1ccc(F)cc1[C@H]1C[C@@H]1CNCC1CCCCC1	1772620128	DDAQJNRLCZWQHC-ZBFHGGJFSA-N	291.410	4.108	0	1	CIAF	
c1nc(NC2CCC2)c2c3c(sc2n1)CCCCCC3	1857607907	ABEGDDXLHSPEOO-UHFFFAOYSA-N	287.432	4.315	0	1	CIAF	
CCC1=N[C@@](C)(c2ccccc2)c2ccccc2CN1C	13600303	BUVXSHBSUWPFRI-IBGZPJMESA-N	278.399	4.204	0	1	CIAF	
Cc1cc(=S)[nH]c2c3c(ccc12)OC(C)(C)C=C3	27763381	ZNLOEEFJKDFRJL-UHFFFAOYSA-N	257.358	4.390	0	1	CIAF	
CCCCN(CCCC)[C@@H]1C[C@@H]1c1ccccc1O	28099942	VUAMCXQYBIHJJP-HZPDHXFCSA-N	261.409	4.150	0	1	CIAF	
OCCCCC[C@@H](O)c1ccc(-c2ccc(F)cc2)cc1	58592601	JWIILZYGIWDFRY-GOSISDBHSA-N	288.362	4.079	0	1	CIAF	
Cc1cccc(Oc2cccc(Cn3ccnc3)c2)c1	95584922	QKTATHNJEPDUDU-UHFFFAOYSA-N	264.328	4.032	0	1	CIAF	
Clc1ccc(CC2(c3nc4ccccc4[nH]3)CC2)cc1	587074294	RLBYRBSEALLWBD-UHFFFAOYSA-N	282.774	4.491	0	1	CIAF	
O=C(c1cc(-c2ccccc2)on1)c1coc2ccccc12	587280688	RYODIVWGNOGSII-UHFFFAOYSA-N	289.290	4.319	0	1	CIAF	
CCCc1cccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1	587406819	VSGYFKSGSPKHHT-GOSISDBHSA-N	295.382	4.236	0	1	CIAF	
CSc1ccc(-c2csc(-c3cnco3)n2)cc1	587924891	MNAOLONCSHLXEW-UHFFFAOYSA-N	274.370	4.187	0	1	CIAF	
CC[C@H](c1ccccc1)[C@H](CC)c1ccc(O)cn1	28456102	MQIGESBPQJLPIV-CVEARBPZSA-N	255.361	4.475	0	1	CIAF	
CCOc1cccc(-c2nc(CNc3ccccc3)co2)c1	72181814	BZSWTGULJWAXFL-UHFFFAOYSA-N	294.354	4.352	0	1	CIAF	
C1=C(c2ccc(-c3ccccc3)nc2)[C@@H]2CC[C@@H](CC1)N2	100034535	GGSJOBXYOUMOBW-APWZRJJASA-N	276.383	4.046	0	1	CIAF	
CCCCCCOc1ccc(-n2cnnc2CCC)cc1	103275000	FPMSVUNMIOBNIC-UHFFFAOYSA-N	287.407	4.179	0	1	CIAF	
COc1cc2nc(C)c(-c3ccoc3)c(O)c2cc1Cl	299830228	XHAWOOVVRSLTDB-UHFFFAOYSA-N	289.718	4.171	0	1	CIAF	
CCc1ccc2nc(-c3c(F)ccc(F)c3OC)[nH]c2c1	587132400	FGNCRLWDOCFVCY-UHFFFAOYSA-N	288.297	4.079	0	1	CIAF	
c1ccc(-n2ccnc2)c(-c2cc3c4c(cccc4n2)CC3)c1	587211524	SJLNSBDIENINED-UHFFFAOYSA-N	297.361	4.186	0	1	CIAF	
Cc1cc2nc(-c3cc4cc(N)ccc4o3)[nH]c2cc1F	587251827	NHDXQCJKXPNAAC-UHFFFAOYSA-N	281.290	4.006	0	1	CIAF	
Cc1cccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc12	587951763	POWNZMGLCAQEBS-UHFFFAOYSA-N	278.355	4.470	0	1	CIAF	
Oc1ccc(-c2cc3cccc(O)c3o2)c2cccnc12	653758746	XDDANCPGMCWEBK-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	
CC(C)=CCCC(C)=CCc1c(O)cc(C)c(C=O)c1O	2356743329	SXOCWLUWTFGULD-UHFFFAOYSA-N	288.387	4.454	0	1	CIAF	
Clc1ccc(CN2[CH]C=CC=C2c2ccccn2)cc1	2356813657	XKTXWLOHUMQFIF-UHFFFAOYSA-N	281.766	4.310	0	1	CIAF	
COC(=O)c1c(-c2ccc(OC)cc2)sc2ccccc12	36388662	LGUWHIBQRWINHJ-UHFFFAOYSA-N	298.363	4.364	0	3	CIAF	
C=C1C[C@@H]2[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]2[C@]2(C)C=CC(=O)C=C12	3830824	BFYIZQONLCFLEV-MWTROVGWSA-N	296.410	4.030	0	1	CIAF	
C[C@H]1C[C@H]1C1=N[C@H](/C=C\CCc2ccccc2)CS1	26577621	DZWZMINERXHIJR-YSVOVDGGSA-N	271.429	4.345	0	1	CIAF	
Cc1cccc([C@@H](OC2CCN(C)CC2)c2ccccc2)c1	28528084	CMAKOHAPTOUGQF-FQEVSTJZSA-N	295.426	4.195	0	1	CIAF	
CC(C)(C)c1nc(-c2nccs2)c2sccc2n1	29047528	JDGVLPPKIZVIOR-UHFFFAOYSA-N	275.402	4.112	0	1	CIAF	
Cn1c2c(c3ccccc31)CSc1ccccc1-2	40762744	CFHGJUCREFVWBC-UHFFFAOYSA-N	251.354	4.451	0	1	CIAF	
CC(=O)c1cc2ccc(-c3ccc(Cl)cc3)cc2oc1=O	66101787	XZOSJLTYOXOERO-UHFFFAOYSA-N	298.725	4.316	0	1	CIAF	
c1cc2c(cc1C1CCCCC1)[C@@H]1CCC[C@H]3NCCN2[C@H]13	68588866	SLFONAPNABZWGN-ILZDJORESA-N	296.458	4.162	0	1	CIAF	
Cn1ccc2c(N3CCCC3)cc3c(c21)[C@H]1CC[C@@H]3C1	72134192	KCMVWDIZXBBHTE-OLZOCXBDSA-N	266.388	4.143	0	1	CIAF	
Cc1cccc(CNc2cc(-c3cccc(C)c3)ncn2)c1	82161599	ZRQZVRJGXHBAKI-UHFFFAOYSA-N	289.382	4.373	0	1	CIAF	
COc1ccc2ccc(-c3cccnc3)c(F)c2c1	96282823	NVRWXGKJXOBEQC-UHFFFAOYSA-N	253.276	4.050	0	1	CIAF	
Cc1ccc(SC23CC4CC(CC(C4)C2)C3)nc1	103218666	WLKOQUKFBJERNI-UHFFFAOYSA-N	259.418	4.451	0	1	CIAF	
CSc1ccc2nc(C3(F)CCCCC3)[nH]c2c1	587132076	IQTMCMRSGJYJRF-UHFFFAOYSA-N	264.369	4.414	0	1	CIAF	
Cc1ccc(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)c(F)c1	587146617	SMCCZDVKTNCJTO-UHFFFAOYSA-N	298.214	4.234	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@](C)(C(C)C)C1)O2	587410240	ZBLYNOIIMKUZFG-MSOLQXFVSA-N	287.403	4.127	0	1	CIAF	
Cc1ccccc1NC(=O)c1c(C)[nH]c2cccc(F)c12	587635000	GGCHXXPCGJUDIM-UHFFFAOYSA-N	282.318	4.176	0	1	CIAF	
Cc1[nH]c2c(C(=O)O)cccc2c1-c1ccc(Cl)cc1	587639171	WYJSSVOZCGQYBO-UHFFFAOYSA-N	285.730	4.495	0	1	CIAF	
Cc1cc(C)c(CN)c(Nc2cccc3ccccc23)n1	621431366	SLIUFLHQZYWXOH-UHFFFAOYSA-N	277.371	4.054	0	1	CIAF	
C[C@@H]1C[C@@H](CCCCCCN(C)C)N2CCCC[C@@H]2C1	2356394776	GHSDXPBCILTRFC-KZNAEPCWSA-N	280.500	4.152	0	1	CIAF	
COc1c(C)c(-c2ccccc2)c(O)c2ccoc12	6068792	AIVZIYVRCAUFHS-UHFFFAOYSA-N	254.285	4.122	0	1	CIAF	
Cc1cccc(NN2C(S)=N[C@@H](C)[C@@H]2c2ccccc2)c1	29336395	DNCUOZYPBWVLIJ-XJKSGUPXSA-N	297.427	4.053	0	1	CIAF	
CN(C)CCOc1ccc(-c2cc(=S)ss2)cc1	53246912	UQILEGQNBGBZCQ-UHFFFAOYSA-N	297.470	4.146	0	1	CIAF	
COc1cccc(/C(C)=C/CN(C)Cc2ccccc2)c1	73196486	JDRNNCQJPHUSRJ-FOWTUZBSSA-N	281.399	4.231	0	1	CIAF	
CCC[C@@H]1[C@H](c2ccc(F)cc2)C[C@@H]2C[C@H](F)[C@@H]1N2C	100784596	IADBQJBYXQKMJN-UHDSXZAQSA-N	279.374	4.140	0	1	CIAF	
CN(C)C(=O)c1ccc(Oc2ccc(C(C)(C)C)cc2)cc1	103181704	VLUVBGTUZSNYDV-UHFFFAOYSA-N	297.398	4.478	0	1	CIAF	
CC[C@H]1CCN2CCc3c([nH]c4ccccc34)CC[C@@H]1C2	238737876	NILVXHVRQIFNHC-LSDHHAIUSA-N	282.431	4.005	0	1	CIAF	
C=Cc1ccc(-c2nc3cc(C(=O)OCC)ccc3[nH]2)cc1	586881434	LNNDDGMADKISGC-UHFFFAOYSA-N	292.338	4.050	0	1	CIAF	
FC1(c2nc3ccc(Cl)cc3[nH]2)CCCCC1	587131635	QQLVLKWQWSCJLN-UHFFFAOYSA-N	252.720	4.345	0	1	CIAF	
Oc1c(F)cc(F)cc1-c1nc2cc(Cl)cc(F)c2[nH]1	587134662	UIYZEGDIHBLMLA-UHFFFAOYSA-N	298.651	4.006	0	1	CIAF	
CC(=O)c1c(-c2ccccc2F)[nH]c2cccc(F)c12	587634798	RNQZBDYFKQLXKA-UHFFFAOYSA-N	271.266	4.316	0	1	CIAF	
O=C(Oc1ccc2ccc(Cl)ccc1-2)c1cccnc1	1857651371	QDJVVZWDPFKZRY-UHFFFAOYSA-N	283.714	4.059	0	1	CIAF	
Cc1nc(-c2ccccc2)cc2nn(-c3ccccc3)cc12	1857651581	YWHWBMRXHRECSC-UHFFFAOYSA-N	285.350	4.396	0	1	CIAF	
COc1cc2cnc(-c3ccccc3F)cc2cc1OC	61968992	BXRAHHNWKXQQEC-UHFFFAOYSA-N	283.302	4.058	0	3	CIAF	
O=C(O)c1ccc(Oc2ccc(Cl)cc2Cl)c(O)c1	28869369	KUJXLYCFJYCPHN-UHFFFAOYSA-N	299.109	4.190	0	1	CIAF	
CC[C@H](C)Nc1cc(-c2ccc(C(C)C)cc2)ncn1	82160566	BVYXZNXAXPPYKY-ZDUSSCGKSA-N	269.392	4.477	0	1	CIAF	
O=C1C[C@]2(C[C@H]3CCCCCCCCC[C@H](C3)C2)N1	103014088	PXJIONNUHXKHRR-QLPKVWCKSA-N	263.425	4.186	0	1	CIAF	
CN1[C@H]2CC[C@H]1CC(c1ccc3ccccc3c1)C2	138280385	VOBCCCOHBQBOGZ-ROUUACIJSA-N	251.373	4.180	0	1	CIAF	
Cc1ccc(CCC(=O)CCc2ccc(C)cc2)cc1	148680222	YABFQBKJLHRNAF-UHFFFAOYSA-N	266.384	4.438	0	1	CIAF	
CC(C)=C[C@@H]1OC(=O)c2cc(O)c3[nH]c4ccccc4c3c21	238786355	BGOUXUBWWGLYSU-AWEZNQCLSA-N	293.322	4.204	0	1	CIAF	
CSc1cccc(N=c2[nH]c(-c3ccccn3)cs2)c1	473086284	HHNWMNLIPCZTFH-UHFFFAOYSA-N	299.424	4.093	0	1	CIAF	
CC[C@H]1OCCC[C@@H]1c1nc2ccc(Cl)c(C)c2[nH]1	586909989	GQKZFURXONTBHW-GXFFZTMASA-N	278.783	4.197	0	1	CIAF	
CC/C(=C\c1nc2cccnc2[nH]1)c1ccc(C)cc1	587967246	MXKIQNGJRYFRIA-ACCUITESSA-N	263.344	4.217	0	1	CIAF	
CC(C)c1cc(C(=S)Nc2ccc(F)c(Cl)c2)no1	1772639764	UHYGCDCXXLBVCN-UHFFFAOYSA-N	298.770	4.378	0	1	CIAF	
CC(C)=CCCC1=CC[C@H](C(N)=O)[C@@H](c2ccccc2)C1	1911586811	BMSQWEZBWQWFAU-ZWKOTPCHSA-N	283.415	4.338	0	1	CIAF	
CCCN(c1ccncc1)n1ccc2cc(Cl)ccc21	13745950	HQWVGYBVUZNQFB-UHFFFAOYSA-N	285.778	4.369	0	1	CIAF	
CC1(C)C2C[C@H]3C[C@H](C2)CC1(NCc1ccccc1)C3	103023740	LVZBBDOQXVJIPA-HNXFYBAISA-N	269.432	4.381	0	1	CIAF	
CS[C@@H](C(=O)N[C@@H](C)c1ccc(Cl)cc1)C(C)(C)C	103178049	XWZFTKBVWKCIMC-GWCFXTLKSA-N	299.867	4.295	0	1	CIAF	
CC1(C)CCc2c1ccc1c2CCc2cc(O)ccc2-1	164128713	QVEOTGOHSLOPNJ-UHFFFAOYSA-N	264.368	4.382	0	1	CIAF	
Fc1ccc2c(c1)[C@@H]1[C@H]3CCC[C@@H]3[C@@H]2N2CCCC[C@@H]12	169329435	NIHCLZDTSYUNDM-IGISWZIWSA-N	271.379	4.248	0	1	CIAF	
O=C1c2ccccc2-c2cc(C(F)F)nc3ccc(O)c1c23	586986545	MWLOMJDVZCIXNR-UHFFFAOYSA-N	297.260	4.089	0	1	CIAF	
Clc1cnc2[nH]c(CCc3ccccc3Cl)nc2c1	587059250	MNFLSNWJEMNQHW-UHFFFAOYSA-N	292.169	4.050	0	1	CIAF	
c1ccc2c(c1)CCc1c-2nc2cccc3c2c1CC3	587216016	YIWYISMSNVBGLR-UHFFFAOYSA-N	257.336	4.099	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-c3nc(C)no3)c2c1	587644529	ZCZKUFWCUXMFTK-SECBINFHSA-N	269.348	4.348	0	1	CIAF	
CC(C)=C[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587818584	IUESWIVYUCUYDZ-XPTSAGLGSA-N	298.199	4.130	0	1	CIAF	
COC(=O)c1cccc2nc(/C=C(\C)CCC=C(C)C)[nH]c12	587968534	RPLJHLMRUBHEPD-ACCUITESSA-N	298.386	4.499	0	1	CIAF	
Cc1cccc(-c2ccc(CCC(=O)N3CCCC3)cc2)c1	1857573140	SANLTRHLVOSVAX-UHFFFAOYSA-N	293.410	4.217	0	1	CIAF	
CCN(CC)CC1=C(Cl)c2cc(C)ccc2SC1	1857654016	HBSFLAZVFMNHJL-UHFFFAOYSA-N	281.852	4.392	0	1	CIAF	
ON(C=C(Br)c1ccccc1)c1ccccc1	2356505165	UVLISDQFOUNDGB-UHFFFAOYSA-N	290.160	4.276	0	1	CIAF	
COC(=O)C=C(C)CC[C@]1(C)C(C)=CCC[C@H]1C	2356522193	YYMPTLYVILCRSD-GDBMZVCRSA-N	250.382	4.268	0	1	CIAF	
Clc1ncc([C@H]2C[C@@H]3CC[C@H]2N3)cc1-c1ccccc1	13470172	CCCKJPGFLXNAOM-SQWLQELKSA-N	284.790	4.010	0	1	CIAF	
CSc1ccc(C2=C(c3ccccc3)CN(C)O2)cc1	26739215	UFKINCCQLHMPNJ-UHFFFAOYSA-N	283.396	4.154	0	1	CIAF	
Oc1ccc(C(=Cc2ccccn2)c2ccc(O)cc2)cc1	27107252	IDDZZJIJKOUMOD-UHFFFAOYSA-N	289.334	4.082	0	1	CIAF	
CC(C)(C)c1cc(C(C)(C)C(=O)O)cc(C(C)(C)C)c1O	34579260	IOFHRZYRSWFETD-UHFFFAOYSA-N	292.419	4.349	0	1	CIAF	
CN1Cc2ccccc2[C@@H](c2cccc3ccsc23)C1	38264943	CFUHORQJAJFNTA-KRWDZBQOSA-N	279.408	4.479	0	1	CIAF	
C[n+]1ccccc1/C=C/c1cc(-c2ccccc2)cs1	49799613	XQLDHDFMJMICKJ-ZHACJKMWSA-N	278.400	4.410	0	1	CIAF	
Cc1ccc2cc(-c3c(C)cccc3C)nc(N)c2c1	58576064	SZVJGDNOCYFEGD-UHFFFAOYSA-N	262.356	4.409	0	1	CIAF	
Cc1ccc(C(=O)n2c(C)c(C)c3ccccc32)cc1	95771537	SJNWDXFNUYUCSM-UHFFFAOYSA-N	263.340	4.255	0	1	CIAF	
CN1N=C(c2ccccc2)C[C@@H]1c1ccc(Cl)cc1	96921806	UXWCSYDHVPYZGQ-MRXNPFEDSA-N	270.763	4.121	0	1	CIAF	
Cc1c(F)ccc2nc([C@@H]3Cc4ccccc4S3)[nH]c12	587043124	ORXBFKWLBMJFPK-AWEZNQCLSA-N	284.359	4.400	0	1	CIAF	
CC(C)[C@@H]1Cc2c(nc3cccc4c3c2CC4)C[C@H]1C	587215489	PCPJBMUTBUNVQD-DOMZBBRYSA-N	265.400	4.340	0	1	CIAF	
Fc1cccc(-c2cn3c(-c4ccccc4)cnc3cn2)c1	653665782	ZJAVZESPGUMIGM-UHFFFAOYSA-N	289.313	4.202	0	1	CIAF	
CC=C1CN2[C@H]3C[C@H]1[C@H](C)[C@H]2Cc1c3[nH]c2ccccc12	2356457242	IYHCUPNFCQEQJQ-PQSSYKNCSA-N	278.399	4.052	0	1	CIAF	
Cc1ccccc1-c1csc([C@H](O)c2ccc(F)cc2)n1	61902299	SNNCPJHYURINLE-MRXNPFEDSA-N	299.370	4.339	0	3	CIAF	
C[C@H](C(=O)O)c1ccc2c(c1)CCc1ccccc1S2	60021514	WYUBRHODQMJKDP-NSHDSACASA-N	284.380	4.125	0	1	CIAF	
Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@@H]2c2cc(C)no2)N3C)cc1	169340094	JWOFBAPJYPWTNI-DODZYUBVSA-N	296.414	4.025	0	1	CIAF	
Cc1ccc(C)c2c1[C@H]1C(C)(C)CCC[C@]1(C)S2(=O)=O	238767859	VHOOAKQUZSNFJY-RDJZCZTQSA-N	292.444	4.143	0	1	CIAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3ccc(F)c(C)c3[nH]2)cc1	586886295	FIFMHTJVJLTSCL-PIGZYNQJSA-N	298.361	4.156	0	1	CIAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3cc(C)cc(C)c3[nH]2)cc1	586892574	TWWIKJGKNNEJLG-RDTXWAMCSA-N	294.398	4.325	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](C)([C@H](C)CC)CC2=O	587478081	AZYKUXDTMPGODF-DIFFPNOSSA-N	276.376	4.115	0	1	CIAF	
O=C1C[C@H](c2cccs2)Oc2c1ccc1c2CCCC1	587532251	PAOAIYFGJGULQV-OAHLLOKOSA-N	284.380	4.333	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1C(=O)c1ccc(Cl)cc1	587633203	UXRKULASNBLQHT-UHFFFAOYSA-N	287.721	4.500	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2cc(C)cnc2[nH]1	587969515	YOXZGYBAHFBHMF-FMIVXFBMSA-N	255.365	4.416	0	1	CIAF	
Cc1cc(O)c2c(c1)O[C@]1(C(C)C)CC[C@H](C)C[C@@H]21	2356283976	JEAPTBQDYOJQDQ-BNLOLNQZSA-N	260.377	4.391	0	1	CIAF	
C=CC(C)=CCC[C@@H](C)Cc1cc(C(=O)OC)co1	2356642820	WAKUNXXLXARPFV-CYBMUJFWSA-N	262.349	4.157	0	1	CIAF	
Oc1ccc(/C=C/c2c(F)cccc2F)c2cccnc12	36381421	WGNVISLMPWGORV-SOFGYWHQSA-N	283.277	4.389	0	3	CIAF	
Cc1ccc(NC(=O)[C@H]2[C@H]3C=CCCCC[C@H]32)cc1C	4820679	MPBGWYPDYQRNEJ-BBWFWOEESA-N	269.388	4.234	0	1	CIAF	
COc1ccc(/C=C/c2ccc(F)cc2)cc1OC	53312444	VJNBTUQDGBFBIH-ONEGZZNKSA-N	258.292	4.013	0	1	CIAF	
Fc1cccc(-c2ccc(Cc3ccncc3)cc2)c1	58563784	NDUUGOAGHNLAIZ-UHFFFAOYSA-N	263.315	4.479	0	1	CIAF	in-vivo
CCCCCCn1c(-c2ccc(Cl)cc2)cnc1N	66112471	GRNMGKRHLKPDDC-UHFFFAOYSA-N	277.799	4.366	0	1	CIAF	
COc1ccccc1Oc1cc(NC2CCCCC2)ncn1	82067507	BGNJSKSQZPBUED-UHFFFAOYSA-N	299.374	4.022	0	1	CIAF	
CCOc1ccc(-c2nc(-c3ccccc3)c[nH]2)cc1	103217004	PFKZVLNFODHROM-UHFFFAOYSA-N	264.328	4.142	0	1	CIAF	
O=N/C=C1\C=CC=CN1Cc1csc2ccccc12	139439702	CHQBVORNYCPTRQ-UKTHLTGXSA-N	268.341	4.395	0	1	CIAF	
COc1cc(-c2csc3ccccc23)cc(C=O)c1O	169699627	XJTLIQSWLAUJKX-UHFFFAOYSA-N	284.336	4.095	0	1	CIAF	
Cc1ccc(CSCCc2nc3cccc(O)c3[nH]2)cc1	586970324	CZYDVVKNVZNBDO-UHFFFAOYSA-N	298.411	4.053	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](C[C@H](C)c1ccc(C)o1)O2	587403402	HOTYHDWSUUFSJI-WCQYABFASA-N	299.370	4.006	0	1	CIAF	
CC(=O)c1c(C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12	587633363	BKAJSPZZIVRYSI-UHFFFAOYSA-N	295.182	4.164	0	1	CIAF	
CC/C(=C/c1nc2ccnc(OC)c2[nH]1)c1ccc(C)cc1	587967610	OVQWTNSDKKMCAU-QBFSEMIESA-N	293.370	4.226	0	1	CIAF	
N=c1[nH]c2ccc(SCc3ccccc3)cc2s1	1857573874	CIQLLXFDAJINPX-UHFFFAOYSA-N	272.398	4.001	0	1	CIAF	
C[C@@]12C[C@H]3C=C[C@@H]1C[C@@H]1[C@@H](CC14CCCC4)[C@@](O)(C3)C2	2356358570	RNHAXHSIBSSGFG-CWZSCHFWSA-N	272.432	4.310	0	1	CIAF	
CCO[C@@H](C)c1cc(O)cc2c1-c1ccc(O)c(C)c1CC2	2356398606	WZLIMTBWUWGVDC-LBPRGKRZSA-N	298.382	4.269	0	1	CIAF	
CCc1c(OC2CCCC2)c2cc(Cl)ccc2[nH]c1=O	11328261	UARNDCJYINLYSV-UHFFFAOYSA-N	291.778	4.065	0	1	CIAF	
CCCc1ccc2oc(-c3ccccc3)cc(=O)c2c1	13491185	PKMXZOUCSSZIGB-UHFFFAOYSA-N	264.324	4.413	0	1	CIAF	in-vivo
CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	19416724	AQWFDYRHOGVKFU-MQJTVSLUSA-N	298.426	4.380	0	1	CIAF	
Cc1ccc([C@H]2ON=C(c3ccccc3Cl)O2)cc1	45497021	BAIFYGLTSUKQMQ-OAHLLOKOSA-N	273.719	4.056	0	1	CIAF	
COc1ccc(-c2[nH]ccc3c4ccccc4nc2-3)cc1	100760990	AFCFMGRZCSOJJC-UHFFFAOYSA-N	274.323	4.343	0	1	CIAF	
Cc1nc(N2CCCCC2)c2nc(C3CCCCC3)cc-2[nH]1	100867717	JWQIHMCLLPSDHL-UHFFFAOYSA-N	298.434	4.256	0	1	CIAF	
CN1[C@H]2CC[C@H]1[C@H](c1cnc(Cl)c(-c3ccccc3)c1)C2	253638274	IZAPZXWJLZOIJO-ZOBUZTSGSA-N	298.817	4.352	0	1	CIAF	
Cc1cnc2[nH]c([C@@H](C)SCc3ccccc3)nc2c1	586963172	XXFKRLAAPXJJQI-GFCCVEGCSA-N	283.400	4.261	0	1	CIAF	
Clc1cc2nc(/C=C/c3ccsc3)[nH]c2nc1Cl	587025421	KSPXMQXYYJILAS-OWOJBTEDSA-N	296.182	4.497	0	1	CIAF	
CCC[C@H]1CCCC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587406862	WKQZXJBQQACXTQ-SCLBCKFNSA-N	287.403	4.272	0	1	CIAF	
COc1cccc(/C=C/c2ccc(C)cc2)c1OC	1206153165	LFXMJRNULNIIIK-VAWYXSNFSA-N	254.329	4.183	0	1	CIAF	
COc1ccc(C(=O)O)c(Cc2cccc3ccccc23)c1	1618253	FFBLTNMONYFQRW-UHFFFAOYSA-N	292.334	4.137	0	1	CIAF	
COc1ccccc1-c1csc(Nc2cc(C)ccn2)n1	13141354	JRMYJZLREXVKQP-UHFFFAOYSA-N	297.383	4.266	0	1	CIAF	
O=C(CCN1CC=C(c2ccccc2)CC1)c1ccccc1	13834228	OSRVKAUUJYWPIH-UHFFFAOYSA-N	291.394	4.049	0	1	CIAF	
Oc1ccc([C@@H]2Oc3cccc(O)c3[C@@H]3CCC[C@@H]32)cc1	14972418	FSYFYSFYUHBIHE-GLJUWKHASA-N	282.339	4.115	0	1	CIAF	in-vivo
C1=C(c2cccs2)CCN(CCCCc2ccncc2)C1	26719050	FXHUAMJZVUMXSB-UHFFFAOYSA-N	298.455	4.255	0	1	CIAF	
COc1ccc(-c2nc3c(ccc4ccccc43)[nH]2)cc1	27658049	JFLVVMSYARPRCV-UHFFFAOYSA-N	274.323	4.392	0	1	CIAF	
CCc1c(-c2ccc(O)cc2)n(CC)c2ccc(O)cc12	29223704	QEDVQJPMYIJPHK-UHFFFAOYSA-N	281.355	4.302	0	1	CIAF	
Cc1ccccc1NC(=N)N[C@H]1C[C@H]2CC[C@]1(C)C2(C)C	34362826	XNPIPCPSLVREEH-XUWXXGDYSA-N	285.435	4.146	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2C[C@@H]3CCN2[C@@H]31	36093121	GZWGAKOZADNOEU-APAFKAMOSA-N	269.432	4.361	0	1	CIAF	
Nc1nccc2ccc(-c3cccc4ncccc34)cc12	45226618	KXDPPRKHJHNKAN-UHFFFAOYSA-N	271.323	4.032	0	1	CIAF	
Cc1cccc(-c2ccccc2[C@H]2CCN(C)C2)c1	96175931	URXWOQUVQXDSMJ-INIZCTEOSA-N	251.373	4.081	0	1	CIAF	
CC1=C[C@H]2Cc3nc4cc(F)cc(F)c4c(N)c3[C@H](C1)C2	100869904	NKJPXDDMWQSODY-NXEZZACHSA-N	286.325	4.091	0	1	CIAF	
Clc1cnc2[nH]c(CSCc3ccsc3)nc2c1	587027492	RJOUUWLHXDDPSU-UHFFFAOYSA-N	295.820	4.106	0	1	CIAF	
Cc1ccc2nc(-c3cc4cc(N)ccc4o3)[nH]c2c1C	587252805	NMOBRXGMMADYLE-UHFFFAOYSA-N	277.327	4.175	0	1	CIAF	
COC1(C(=O)c2coc3ccc(Cl)cc23)CCCC1	587276207	NJKUCMAULJTKSF-UHFFFAOYSA-N	278.735	4.228	0	1	CIAF	
COc1cccc([C@H](C)Cc2nc3cccc(F)c3[nH]2)c1	587931278	NAVXSRCNTJDXEA-LLVKDONJSA-N	284.334	4.057	0	1	CIAF	
Cc1ccc2oc(=S)n(Cc3cccc(O)c3)c2c1	1772600041	HIOZAEZQWIYDEI-UHFFFAOYSA-N	271.341	4.026	0	1	CIAF	
CC(C)=CCCC(C)=CCC[C@](C)(O)[C@H]1COC(C)(C)O1	2356690631	FKEAHKJGDUNXFE-AEFFLSMTSA-N	296.451	4.362	0	1	CIAF	
c1ccc([C@@H]2Cc3ccccc3NC(C3CC3)=N2)cc1	27092036	FPISNSPKMKWBFO-KRWDZBQOSA-N	262.356	4.204	0	1	CIAF	
Cc1cc(C)c2c(c1)O[C@H](c1ccccc1)CC2=O	34084360	FGUBFGWYEYFGRK-HNNXBMFYSA-N	252.313	4.010	0	1	CIAF	
COc1ccc(-c2cc(-c3ccc(C)cc3)on2)cc1	39218881	BPNAVSDVXKAEHG-UHFFFAOYSA-N	265.312	4.326	0	1	CIAF	
CN(C)CC1(c2ccc(F)c(Cl)c2)CCCCC1	66078630	FGMVBSZPVPCFKQ-UHFFFAOYSA-N	269.791	4.243	0	1	CIAF	
Cc1ccc2oc(-c3cc(F)c(F)cc3F)nc2c1	103177194	CXGFFPJWBSKTQX-UHFFFAOYSA-N	263.218	4.221	0	1	CIAF	
C[C@H]1C(=O)[C@H](C)[C@@H](c2cccs2)N[C@@H]1c1cccs1	169294383	MUTNIEJDQJDXMD-JYILRKAJSA-N	291.441	4.037	0	1	CIAF	
Cc1ccc(/C=C\c2nc3cc(Cl)cnc3[nH]2)cc1F	587146755	VIZDMLVSNWAJTC-PLNGDYQASA-N	287.725	4.229	0	1	CIAF	
Fc1ccccc1[C@H]1Cc2nc3cccc4c3c(c21)CC4	587213436	RUSONBCPTFDQCO-CQSZACIVSA-N	275.326	4.161	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C[C@H]1C[C@H]3CC[C@H]1C3)O2	587402142	ABGCPKRHPASLHL-PJHJGJPPSA-N	299.414	4.127	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C(F)(F)C(=O)OC)c(C)c2c1	587642298	QWZCYHFKQJUDCK-VIFPVBQESA-N	295.329	4.255	0	1	CIAF	
CCCOc1cccc(Cc2nc3cc(C)c(F)cc3[nH]2)c1	587778942	RZCGDYZUKANXIF-UHFFFAOYSA-N	298.361	4.390	0	1	CIAF	
CCOc1cc(-c2cccc(F)c2)nn1CC1CCCC1	587871868	OKWLKSZNTOGZEE-UHFFFAOYSA-N	288.366	4.278	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cncc(C)c2[nH]1	587952099	LXFTWRDUXQQEOZ-KYOSRNDESA-N	287.407	4.313	0	1	CIAF	
Fc1cccc2cnc([C@H]3COC4(CCCCC4)O3)cc12	1857570998	PWYYPMDJVZYEHF-MRXNPFEDSA-N	287.334	4.122	0	1	CIAF	
CN1CCC(c2nc(-c3ccc(Cl)cc3)cs2)CC1	4814016	ONHCIOYNFHOFME-UHFFFAOYSA-N	292.835	4.273	0	1	CIAF	
COc1ccc2c(c1)SCc1cnn(-c3ccccc3)c1-2	40936301	FUVDPSXETJKONH-UHFFFAOYSA-N	294.379	4.154	0	1	CIAF	
Oc1ccc2ccc(-c3cccnc3)c(Cl)c2c1F	96282820	JSKZNFLNBMGDAF-UHFFFAOYSA-N	273.694	4.400	0	1	CIAF	
CC(C)=CN1Cc2c(C)ccc3[nH]c(=S)n(c23)C[C@@H]1C	101679542	SWKCNNNINQTNKE-LBPRGKRZSA-N	287.432	4.135	0	1	CIAF	
C[C@@H]1CC[C@H]2[C@H](CC[C@]3(C)[C@@H](O)CC[C@@H]23)C1(C)C	299810084	GQKPWPHLHCHZMJ-NXCDYBDISA-N	250.426	4.246	0	1	CIAF	
Clc1cc2nc(/C=C\c3ccsc3)[nH]c2c(Cl)n1	587025687	MOMZDTNOMNFCQN-UPHRSURJSA-N	296.182	4.497	0	1	CIAF	
Cc1ccc2nc(CCc3ccccc3Cl)[nH]c2c1	587060060	ZWXANUVEOBLIGB-UHFFFAOYSA-N	270.763	4.310	0	1	CIAF	
Cc1ccnc2[nH]c(C3CC(F)(c4cccc(F)c4)C3)nc12	587131274	BQGTUIRTQOZYGJ-UHFFFAOYSA-N	299.324	4.148	0	1	CIAF	
CC(=O)O[C@@H]1C[C@@H]2C(C)=CC[C@H](C(C)C)[C@H]2C=C1C	2356648524	FQGGURIZYRSKFD-QBPKDAKJSA-N	262.393	4.123	0	1	CIAF	
CCCCC=CC=C[C@@H]1CCC[C@@H]2CC[C@@H](O)[C@@H](C)N12	2356795584	MGSVZAIVEUDBBE-BRSBDYLESA-N	277.452	4.055	0	1	CIAF	
COc1ccccc1-c1cc(Nc2ccc(F)cc2)ncn1	4265657	DZEYTRZRQVREQU-UHFFFAOYSA-N	295.317	4.035	0	1	CIAF	
CCCCN1CC[C@H]2c3ccccc3CCC[C@H]2C1	13455472	DZLIMMKPSQDNFZ-FUHWJXTLSA-N	257.421	4.229	0	1	CIAF	
CSC1=N[C@@H](CC(C)=O)c2c([nH]c3ccccc23)S1	13480042	YKKHSMWTSSXPSC-NSHDSACASA-N	290.413	4.013	0	1	CIAF	endogenous,in-man
Cc1ncnc(N[C@H](CC(C)(C)C)c2cccnc2)c1C	91504723	QETWWNRBLYMRTR-OAHLLOKOSA-N	284.407	4.078	0	1	CIAF	
Clc1ccccc1C1=NO[C@H](Cc2ccccc2)C1	95581907	TUPGRBNYOYIRSN-CYBMUJFWSA-N	271.747	4.076	0	1	CIAF	
Clc1ccc2ccc(-c3nc4ccccc4[nH]3)nc2c1	145741799	PMQKFYJRDZDYCP-UHFFFAOYSA-N	279.730	4.432	0	1	CIAF	
CC[C@H](CC(C)=O)c1ccc2cc(OC)ccc2c1	169333123	BWDOZSHMOIEJAN-CYBMUJFWSA-N	256.345	4.321	0	1	CIAF	
O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1c1cccnc1	253634722	UZUUXEYJDKQWLL-OOPSONRSSA-N	299.414	4.413	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(OC(F)(F)F)cc2[nH]1	586886536	CLRNDJUHPWAIDG-NOZJJQNGSA-N	284.281	4.365	0	1	CIAF	
COc1cc(-c2nc3cccc4c3c(c2C)CC4)ccc1O	587213371	HOARGLSHVMBTAY-UHFFFAOYSA-N	291.350	4.023	0	1	CIAF	
c1ccc(CN2CCC3(CC2)N=Nc2ccccc2N3)cc1	653859698	UGSGULDLJDRULG-UHFFFAOYSA-N	292.386	4.188	0	1	CIAF	
c1ccc(Cc2cnc(NC3CCCCC3)o2)cc1	1857642440	ZPKPOWMQIYNTOD-UHFFFAOYSA-N	256.349	4.010	0	1	CIAF	
CCCc1ccc(C2=Cc3ccccc3C3=NCCN23)cc1	26476066	OOJNEJJQVMJICT-UHFFFAOYSA-N	288.394	4.213	0	1	CIAF	
Cc1cnc2ccccc2c1/C=C/c1ccc(N)cc1	36382738	DUIFDZZDHBRLCB-DHZHZOJOSA-N	260.340	4.296	0	1	CIAF	
Cc1ccc(-c2[nH]c(CO)cc3c4ccccc4nc2-3)cc1	101220795	FYTLFXYCMSHZMI-UHFFFAOYSA-N	288.350	4.135	0	1	CIAF	
Cc1nn(Cc2ccc(Cl)cc2)c2ccccc12	169340524	IRPIPSMCUVMKCB-UHFFFAOYSA-N	256.736	4.046	0	1	CIAF	
c1ccc(N2N=N[C@@H]3[C@H]4C[C@H]([C@@H]32)[C@@H]2c3ccccc3[C@@H]42)cc1	299814847	UKTVKFFIDCNWLV-VIUKOLAESA-N	287.366	4.142	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3ccc4c(c3O)CCCC4)nc2c1	586898635	QOJXDFYEXBYVRS-UHFFFAOYSA-N	292.382	4.431	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3cccc(F)c3[nH]2)c1F	587151758	IKVWVLJNIGBSAF-UWVGGRQHSA-N	288.272	4.251	0	1	CIAF	
Cc1ccc2c(c1)OCCc1c-2nc2cccc3c2c1CC3	587215380	GWPGFLYURKNRPK-UHFFFAOYSA-N	287.362	4.244	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1Cc1ccc(F)c(F)c1	587634937	VQZORAATUSRNFN-UHFFFAOYSA-N	275.273	4.484	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cccc(O)c2[nH]1	587950756	CKOOLBMEAVBIOZ-HUBLWGQQSA-N	288.391	4.315	0	1	CIAF	
CC1=C(C)C[C@@](C)([C@H]2NCCc3ccc(O)cc32)CC1	963354944	ZHMHFWITQXUPKD-ROUUACIJSA-N	271.404	4.106	0	1	CIAF	
S=C(Sn1ccc2ccccc21)N1CCCCCC1	1857552742	RGVBDPPPFRGAMP-UHFFFAOYSA-N	290.457	4.299	0	1	CIAF	
C[C@H]1[C@@H](c2ccc(O)cc2)O[C@@H](c2ccc(O)cc2)[C@@H]1C	13485956	PIBJADPEZQHMQS-RHMWETHNSA-N	284.355	4.183	0	1	CIAF	biogenic,in-vitro
COc1nc(-c2ccccc2)sc1-c1ccccc1	13822645	RULPCANOEBTUCQ-UHFFFAOYSA-N	267.353	4.486	0	1	CIAF	
Clc1ccc(N2N=NC[C@H]2c2cccnc2)cc1Cl	26147918	VWPBYGAYNIFEHG-ZDUSSCGKSA-N	293.157	4.317	0	1	CIAF	
CCN1Cc2ccccc2[C@H]2c3cccc4[nH]cc(c34)C[C@H]21	26826895	HAWBXQBAOZGVMV-QUCCMNQESA-N	288.394	4.060	0	1	CIAF	
CCCCc1ccc(-c2nnc(-c3ccccc3)n2C)cc1	29043252	CKQCVKXKNOQOIO-UHFFFAOYSA-N	291.398	4.492	0	1	CIAF	
CN1C(=S)CC[C@@]2(C)C1=CCc1cc(Cl)ccc12	36189733	XRVTUFOCRSEAKQ-OAHLLOKOSA-N	277.820	4.091	0	1	CIAF	
COc1cc(C)cc2oc(=O)c(Cc3ccccc3C)cc12	40394955	VXKGVRNBJREILW-UHFFFAOYSA-N	294.350	4.009	0	1	CIAF	
Nc1scc(-c2cccc(F)c2)c1C(=O)c1ccccc1	43013275	WOSKPCBMWHJJEB-UHFFFAOYSA-N	297.354	4.367	0	1	CIAF	
Clc1ccc2c(c1)C[C@H](Cc1ccccc1)CO2	43018914	REVYZDNHPARBIL-ZDUSSCGKSA-N	258.748	4.134	0	1	CIAF	
CCC[C@H](CC)NC(=O)c1ccc(C)c(SC)c1	148108723	KVJGBTMFORWIGE-ZDUSSCGKSA-N	265.422	4.025	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cc(F)cc(Br)c2[nH]1	586890130	NHQUFEIHNVDYRP-AMIZOPFISA-N	297.171	4.368	0	1	CIAF	
CCCC[C@H](C(=O)OCC)c1cc2c3c(cccc3n1)CC2	587212296	RWZRBVNWMPPUOQ-HNNXBMFYSA-N	297.398	4.170	0	1	CIAF	
CC(C)n1nccc1C(=O)c1coc2ccc(Cl)cc12	587278418	MNZVBUMZAVTKAF-UHFFFAOYSA-N	288.734	4.095	0	1	CIAF	
Cc1c(F)ccc2c1[C@@H]([C@@H]1C[C@H]1c1ccccc1)NCC2	962096616	YXOGOCZACBPQAS-FRQCXROJSA-N	281.374	4.125	0	1	CIAF	
CC(C)=CCN1CC[C@]2(C)c3cc(F)ccc3C[C@H]1[C@H]2C	13742449	SHBWFWVQWMKEMZ-CCKFTAQKSA-N	287.422	4.316	0	1	CIAF	
CCCCc1nc2ccccc2n1Cc1ccc(O)c(C)c1	26273608	PBQVCOFFFCLHNI-UHFFFAOYSA-N	294.398	4.441	0	1	CIAF	
Cc1ccc(NC(=O)c2ccc(-c3ccccn3)cc2)cc1	28355144	YWCKNKQSMFXQIK-UHFFFAOYSA-N	288.350	4.309	0	1	CIAF	
Fc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1	29044806	VUDAYPLDMBOUGX-UHFFFAOYSA-N	299.393	4.004	0	1	CIAF	
c1ccc(CCC2=NO[C@@H](c3ccccc3)C2)cc1	40423116	CAIRZSCGVFBYBW-QGZVFWFLSA-N	251.329	4.137	0	1	CIAF	
COc1ccc2c(Oc3ccc(F)cc3F)nccc2c1	169329373	DJYLSUHLHQFDOE-UHFFFAOYSA-N	287.265	4.314	0	1	CIAF	
Cc1ccc2ccccc2c1-c1nc2ccc(O)cc2[nH]1	586884050	OWEABZADIQOVAA-UHFFFAOYSA-N	274.323	4.397	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1	586893897	ZMOMYTLZJWNEEP-PWCHPLFNSA-N	270.163	4.168	0	1	CIAF	
Cc1ccc(CSCCc2nc3c(C)nccc3[nH]2)cc1	586971192	OKJXIGXOGAAVPP-UHFFFAOYSA-N	297.427	4.051	0	1	CIAF	
C(=C\c1nc2cnc3ccccc3c2[nH]1)\c1ccsc1	587026534	VGVBDRGPVJWXCK-WAYWQWQTSA-N	277.352	4.343	0	1	CIAF	
CC(C)[C@H]1CCc2nc3cccc4c3c(c2C1)CC4	587215127	IDRKRFMFQSUATE-ZDUSSCGKSA-N	251.373	4.094	0	1	CIAF	
Oc1c(Cc2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12	587631007	ULUYVODTBVKQFJ-UHFFFAOYSA-N	293.700	4.396	0	1	CIAF	
CCCCN1CSC(=S)N([C@H](C)c2ccccc2)C1	1857774173	JXIMNOLKIWFZGQ-CYBMUJFWSA-N	294.489	4.098	0	1	CIAF	
FC(F)(F)c1ccc(Nc2[nH]nc3c2CCCC3)cc1	13781032	ZNKFKTUCCIQJGQ-UHFFFAOYSA-N	281.281	4.051	0	1	CIAF	
COc1cc(CCCCCc2ccccc2)ccc1CCN	13864186	AAJRSNRXMUUFIO-UHFFFAOYSA-N	297.442	4.152	0	1	CIAF	
O[C@@](c1ccccc1)(c1ccc(Cl)cc1)c1cccnc1	27435437	GMUXFNGMJVMSHJ-SFHVURJKSA-N	295.769	4.019	0	1	CIAF	
OCCCCCCCCCCCCOc1ccccn1	84707489	URHIYMSQQBCDRB-UHFFFAOYSA-N	279.424	4.354	0	1	CIAF	
c1ccc([C@H](C2C[C@H]3C[C@@H]3C2)N2CCCCC2)cc1	101616434	ZNUHCCMRLCJRTH-JFIYKMOQSA-N	255.405	4.260	0	1	CIAF	
Oc1cc(O)c2c(=S)cc(-c3ccccc3)oc2c1	473136707	UKDLZIDPRIDTDP-UHFFFAOYSA-N	270.309	4.240	0	1	CIAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3cccc(C)c3[nH]2)cc1	586886654	FZQJBKRYFLIFOD-GUYCJALGSA-N	280.371	4.017	0	1	CIAF	
Nc1ccccc1-c1ccc(-c2nc3ccccc3[nH]2)cc1	587249717	FCIDEQCBFRGMIE-UHFFFAOYSA-N	285.350	4.479	0	1	CIAF	
C/C(=C/c1nc2cc3c(cc2[nH]1)OCO3)C1CCCCC1	587967430	KBFFMSLQQFNTKO-XFFZJAGNSA-N	284.359	4.275	0	1	CIAF	
COC1([C@@]2(C)NCCc3c2sc(C)c3C)CCCCC1	963032891	VQSNYESPMXCHQE-INIZCTEOSA-N	293.476	4.075	0	1	CIAF	
C1=CC2=C(CO1)OCc1c2[nH]c2ccc3ccccc3c12	185588	FTRXSPTZVLJRQT-UHFFFAOYSA-N	275.307	4.106	0	1	CIAF	
Cc1ccc2c(c1)/C(=C/CCN(C)C)c1ccccc1CO2	13455808	BANMKMYNMRCVLR-GIJQJNRQSA-N	293.410	4.271	0	1	CIAF	
Cc1cc(C)cc(-c2ccc([C@H](C)C(=O)O)cc2F)c1	26835943	CSCOFCJZZSLCNM-LBPRGKRZSA-N	272.319	4.298	0	1	CIAF	
CCc1cc(N)ccc1-c1nc2ccccc2s1	27087699	WJMFNDSZTJVGPU-UHFFFAOYSA-N	254.358	4.108	0	1	CIAF	
CCC(=O)c1sc2nc(-c3cccs3)ccc2c1N	27090089	VSOZSVYIQAMCBT-UHFFFAOYSA-N	288.397	4.200	0	1	CIAF	
Cc1[nH]c2cccc(Cl)c2c(=O)c1-c1ccccc1	64539494	RKATXNSMNCUVQO-UHFFFAOYSA-N	269.731	4.157	0	1	CIAF	
Fc1cccc(-n2cc(-c3ccnc4ccccc34)cn2)c1	84615552	KXVWIKGCRKCOCI-UHFFFAOYSA-N	289.313	4.227	0	1	CIAF	
Nc1nc2ccccc2c2cc(-c3ccccc3)oc12	96914092	BIZUBSGQZCUZMF-UHFFFAOYSA-N	260.296	4.230	0	1	CIAF	
COCCCCCOc1ccc(CC(C)C)cc1	103196710	KEEHWYIBHIKGAA-UHFFFAOYSA-N	250.382	4.081	0	1	CIAF	
CCC[C@@H](C)[C@@]1(CC)CC(=O)c2cc(C)cc(N)c2O1	587402862	IOZKMLADBYJLSK-SJKOYZFVSA-N	275.392	4.127	0	1	CIAF	
COc1cccc(CCc2nc3ccc(Cl)cc3[nH]2)c1	587930058	CXLLOGIIXWFTOI-UHFFFAOYSA-N	286.762	4.010	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2c(C)ccnc2[nH]1	587952919	YAPRKKIECBCILD-BNOWGMLFSA-N	287.407	4.313	0	1	CIAF	
O=C(O)[C@@]1(Cc2ccc(Cl)cc2)C[C@@H]1c1ccccc1	653722929	YYNYJPGIQKBATL-WBVHZDCISA-N	286.758	4.141	0	1	CIAF	
Cc1cc2c(cc1O)C=C1C[C@H](C)[C@H](O)C(C)(C)[C@H]1CC2	2356632106	VXNHAUUBOYBIGK-IWEFOYFVSA-N	286.415	4.073	0	1	CIAF	
CC(=O)c1ccc(-c2c(CCO)sc3ccccc23)cc1	95601623	NHHIJQBMTMANHM-UHFFFAOYSA-N	296.391	4.306	0	3	CIAF	
CN(C)CCc1c[nH]c2ccc(-c3cccs3)cc12	22989	TVWNCILTLJAONV-UHFFFAOYSA-N	270.401	4.001	0	1	CIAF	
CCCCN(CCCC)[C@@H]1CCc2cccc(O)c2C1	27557730	SYSODJPJTHIXAV-MRXNPFEDSA-N	275.436	4.152	0	1	CIAF	
C[C@@H](CN1CCCCC1)C(=O)c1ccc(C(F)(F)F)cc1	34609941	ABRRJYXNQVKUGA-LBPRGKRZSA-N	299.336	4.010	0	1	CIAF	
C[C@@H](C(=O)N1C=CCC1)c1cccc(Oc2ccccc2)c1	39046197	LAMPFYVJOXPKRV-OAHLLOKOSA-N	293.366	4.328	0	1	CIAF	
C[C@H](c1ccc(Nc2ccccc2)cc1)n1ccnc1	40835947	UKUZQWGBVJLTAU-CQSZACIVSA-N	263.344	4.236	0	1	CIAF	
CC(C)=CCC/C(C)=C/C=C/C(=O)N1CCCCC1	40862514	UQQYVCLEAYOHDN-VVROIFTPSA-N	261.409	4.248	0	1	CIAF	
CC(C)CCNC[C@H]1CCc2ccc3ccccc3c2O1	169333271	JQMFJSFODHVQOG-QGZVFWFLSA-N	283.415	4.169	0	1	CIAF	
Cc1ccc2ccccc2c1-c1nc2cccnc2[nH]1	586882969	DLKCHLZISVVPGJ-UHFFFAOYSA-N	259.312	4.087	0	1	CIAF	
CCCOc1cccc(Cc2nc3cc(C)cc(F)c3[nH]2)c1	587778571	NEVVXFQHNCHSQY-UHFFFAOYSA-N	298.361	4.390	0	1	CIAF	
CC(C)=C[C@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587818582	IUESWIVYUCUYDZ-LKFCYVNXSA-N	298.199	4.130	0	1	CIAF	
C[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2	14943170	NGTPYSMBKIFYEF-ZDUSSCGKSA-N	298.382	4.156	0	1	CIAF	
CCC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@@H]3[C@@H]1CC[C@@H]2O	27324681	RUHSXPYFYSJEMB-MUGJNUQGSA-N	298.426	4.110	0	1	CIAF	
CC(=O)CCCCCCCCCCCCC(=O)O	33820425	ASPRDWSVJBWGBT-UHFFFAOYSA-N	256.386	4.341	0	1	CIAF	
CCCCCCN1C[C@@H]2C[C@]2(c2ccc(C)cc2)C1	39274019	BZDWANPQVHNFJT-ZWKOTPCHSA-N	257.421	4.149	0	1	CIAF	
Cc1ncc(-c2ccc(Cl)cc2)c(-c2ccccc2O)n1	40875826	JRFQHIZJMAVQFT-UHFFFAOYSA-N	296.757	4.478	0	1	CIAF	
c1ccc(Cc2nc(-c3c[nH]c4ccccc34)co2)cc1	49111586	ONYOUIXAGMHUFM-UHFFFAOYSA-N	274.323	4.414	0	1	CIAF	
CCO[P@@](=O)(NC(C)C)Oc1ccc2ccccc2c1	72123376	AJCGJLRDLCHDJL-FQEVSTJZSA-N	293.303	4.361	0	1	CIAF	
O=c1ccoc2ccc(OCc3ccc(Cl)cc3)cc12	82152938	MJXARBMPJZTTEJ-UHFFFAOYSA-N	286.714	4.025	0	1	CIAF	
CCC(CC)Nc1cc(-c2ccc(F)cc2F)ncn1	82160174	VLDXXFYDSMDSBN-UHFFFAOYSA-N	277.318	4.022	0	1	CIAF	
Cc1ccc([C@@H]2C[C@@H]3CC[C@@H]([C@@H]2c2cc(C)no2)N3C)cc1	100862619	JWOFBAPJYPWTNI-LSTDLKDCSA-N	296.414	4.025	0	1	CIAF	
CCCN(CC(C)(C)C)[C@H]1CCc2c(O)cccc2C1	169331877	TUNALQSJZMDKNF-HNNXBMFYSA-N	275.436	4.008	0	1	CIAF	
CC(C)=CCC[C@@H](C)C[C@H]1CC(=O)c2c(O)cccc2O1	299841177	YKCJEZVFOSRNLP-KGLIPLIRSA-N	288.387	4.499	0	1	CIAF	
Cc1cc2nc(-c3csc([C@@H]4CCCO4)n3)[nH]c2cc1C	587017551	XZMIJIQKKMOZBZ-AWEZNQCLSA-N	299.399	4.155	0	1	CIAF	
CSc1ccc2nc([C@@](F)(Cl)C(F)(F)F)[nH]c2c1	587089930	JHPXTBJOVWOQNN-VIFPVBQESA-N	298.692	4.208	0	1	CIAF	
CC(C)c1[nH]c2cc(F)ccc2c1-c1cccnc1	587636694	DFPXRYBENPONKT-UHFFFAOYSA-N	254.308	4.492	0	1	CIAF	
C[C@@]1([C@@H]2CC2(F)F)NCCc2c(Cl)cc(Cl)cc21	963119715	HOBRQAFZSUAYEB-NWDGAFQWSA-N	292.156	4.010	0	1	CIAF	
CCC=CCC=CCCC=CC=CC(=O)N1CCCC1	2356611750	JMJYEEGIQCTDMB-UHFFFAOYSA-N	273.420	4.414	0	1	CIAF	
Cc1ccc(C)c2c1[C@@H]1C(C)(C)CCC[C@@]1(C)S2(=O)=O	2356621940	VHOOAKQUZSNFJY-NVXWUHKLSA-N	292.444	4.143	0	1	CIAF	
CCCc1ccc([C@H](O)c2nc(-c3ccccc3)c[nH]2)cc1	61904001	SSDRRRZTOMRCDE-SFHVURJKSA-N	292.382	4.111	0	3	CIAF	
CC(C)(CCCCCCC(C)(C)CC(=O)O)CC(=O)O	26176733	VHKBYKHXKHIZLY-UHFFFAOYSA-N	286.412	4.329	0	1	CIAF	
CCCCCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C	27086942	XPPRDCVATUTJON-NIKGAXFTSA-N	287.447	4.107	0	1	CIAF	
CN1c2cc3nccc(C(F)(F)F)c3cc2CCC1(C)C	27406441	XVKGCRCPDDCQSC-UHFFFAOYSA-N	294.320	4.415	0	1	CIAF	
Fc1cccc([C@H]2SC3(CCNCC3)c3ccccc32)c1	27870754	PGKSSJIKKOBPFE-QGZVFWFLSA-N	299.414	4.241	0	1	CIAF	
CN1C[C@@H]2CCCC[C@]2(c2ccc(Cl)cc2Cl)C1	72113093	FCMFWPCHZOKPLR-NHYWBVRUSA-N	284.230	4.367	0	1	CIAF	
COc1cc(/C=C/C(=O)O)cc2cc(-c3ccccc3)oc12	96934925	MNGQFQZEMHENGD-BQYQJAHWSA-N	294.306	4.206	0	1	CIAF	
CCC(C)(C)N[C@H](C)[C@H](O)c1ccc(Cl)c(Cl)c1	169326221	ZUVDVUBYPVXLLW-RNCFNFMXSA-N	290.234	4.194	0	1	CIAF	
O=NCc1ccc(-c2ccc(O)cc2)c2ccccc12	169719799	TZSAUHFQBQSUJB-UHFFFAOYSA-N	263.296	4.479	0	1	CIAF	
Cc1c(Cl)ccc2nc([C@H]3CCCC(=O)CC3)[nH]c12	586885109	XHWYKRBRTNRQCB-JTQLQIEISA-N	276.767	4.142	0	1	CIAF	
CCOCc1ccc(-c2nc3c(F)cc(Cl)cc3[nH]2)o1	586903983	WQESCLNUKRCBDG-UHFFFAOYSA-N	294.713	4.152	0	1	CIAF	
CC(=O)Nc1ccc(Cl)c(-c2nc3cccc(C)c3[nH]2)c1	587049228	DWFZVCVAEXSJTL-UHFFFAOYSA-N	299.761	4.150	0	1	CIAF	
COc1cccc(OC)c1-c1cc2c3c(cccc3n1)CC2	587215004	XVIRHAXUGKETHT-UHFFFAOYSA-N	291.350	4.018	0	1	CIAF	
CCc1nc2c(s1)-c1nc3cccc4c3c(c1CC2)CC4	587360050	LDBVUGPMSSFOEV-UHFFFAOYSA-N	292.407	4.118	0	1	CIAF	
Cc1cc(Br)cc2nc(C=C3CCC3)[nH]c12	587965046	MSBIVTRVKSHLHQ-UHFFFAOYSA-N	277.165	4.201	0	1	CIAF	
Cc1c(Br)ccc2nc(C=C3CCC3)[nH]c12	587965438	SVCNFDFORPTVIO-UHFFFAOYSA-N	277.165	4.201	0	1	CIAF	
CCC[C@H](C)CCCc1cc(=O)c2ccccc2[nH]1	1772592869	WZGNQLVYHVHBOF-ZDUSSCGKSA-N	257.377	4.287	0	1	CIAF	
CCCCC=C1C[C@H]1c1[nH]c2ccccc2c(=O)c1C	2356472733	GZTNAYHHLYSZJM-OAHLLOKOSA-N	267.372	4.440	0	1	CIAF	
COC(=O)[C@@]1(C)CC[C@@H](C=Cc2ccccc2)C1(C)C	3846212	KIBWOROPKSAZGE-CRAIPNDOSA-N	272.388	4.315	0	1	CIAF	biogenic
Clc1ccc(-c2c[nH]c(-c3ccncc3)n2)cc1Cl	13553759	UFIZFWJASCJGQO-UHFFFAOYSA-N	290.153	4.446	0	1	CIAF	
O=C(O)Cc1ccccc1Nc1ccc(Cl)cc1Cl	26403277	GKMRVTQGGLGLCX-UHFFFAOYSA-N	296.153	4.364	0	1	CIAF	
CN(C)C[C@H]1Cc2cccc3c4c(n(c23)C1)CCCCCC4	28096158	AFNOIIFNSZDTJD-OAHLLOKOSA-N	296.458	4.034	0	1	CIAF	
CN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(Cl)cc13	34826765	YCKWYXZBMJSNNJ-XIRDDKMYSA-N	275.823	4.028	0	1	CIAF	
CCCC[C@@](O)(c1ccc(OC(C)C)cc1)c1cccnc1	72103892	XXKFEUAFLNYJAG-LJQANCHMSA-N	299.414	4.295	0	1	CIAF	
CCCCCn1c(N)nc2c(Cc3ccccc3)cccc21	299829023	JTMOZOHDJWBSNT-UHFFFAOYSA-N	293.414	4.400	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2ccc(OC(C)C)cc2[nH]1	586889500	LTFMDKSXCLQTOI-BLLLJJGKSA-N	258.365	4.254	0	1	CIAF	
Cc1ccnc2nc(-c3cc4c(s3)CC[C@@H](C)C4)[nH]c12	587034444	VDMWAWGFLSIISU-SECBINFHSA-N	283.400	4.120	0	1	CIAF	
Fc1cccc(F)c1CCc1cc2c3c(cccc3n1)CC2	587210063	CQHMTBFSIDCWKE-UHFFFAOYSA-N	295.332	4.397	0	1	CIAF	
Cc1cc(Cl)cc2c(-c3ccc(F)cc3)c(CO)[nH]c12	587624576	MUIDGAIOSDUXCQ-UHFFFAOYSA-N	289.737	4.428	0	1	CIAF	
Clc1ccc2nc(CC3CCCCCC3)[nH]c2n1	587959873	BMFQZHFMDYEJOU-UHFFFAOYSA-N	263.772	4.124	0	1	CIAF	
Cc1cc2c(cc1F)C1(CC3(CCCCC3)C1)NCC2	962376724	QKJJXLHQGHFDPX-UHFFFAOYSA-N	273.395	4.219	0	1	CIAF	
Fc1cccc(F)c1-c1cncn1-c1ccccc1Cl	1772619876	KWFPYIXOKKJZPW-UHFFFAOYSA-N	290.700	4.471	0	1	CIAF	
CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C	1857743018	SPANOECCGNXGNR-UHFFFAOYSA-N	270.225	4.277	0	1	CIAF	
Cc1ccc([C@@H]2CC(=O)Oc3cc(C)cc(C)c32)cc1	34114882	ANQMXOJYDRZLGC-HNNXBMFYSA-N	266.340	4.053	0	3	CIAF	
CN(C)[C@@H]1C[C@@H](c2ccc(Cl)cc2)c2ccccc21	29479693	ZJFAPZUPMLSMHT-DLBZAZTESA-N	271.791	4.478	0	1	CIAF	
c1ccc(CCN2CC[C@H]3C[C@@H](C2)c2ccccc23)cc1	39221693	WGYGILFTKIRAAY-ROUUACIJSA-N	277.411	4.206	0	1	CIAF	
c1ccc(CCC2=NO[C@H](Cc3ccccc3)C2)cc1	40423787	DOUMEAYBUUAECN-GOSISDBHSA-N	265.356	4.007	0	1	CIAF	
Cc1cc(Nc2ccc(C(C)(C)C)cc2)c2[nH]ncc2n1	45201534	XGZWKLYZIVXUKT-UHFFFAOYSA-N	280.375	4.307	0	1	CIAF	
C[n+]1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc21	96915133	IWVNVSFATSQNPK-UHFFFAOYSA-N	277.391	4.024	0	1	CIAF	
CCN(CC)C12C[C@@H]3CC(C)(C[C@@H](C1)c1ccccc13)O2	101985532	PYKNOOSVGBENNG-GKVPXEHWSA-N	285.431	4.268	0	1	CIAF	
CCCNCCOc1ccc(Oc2cccc(C)c2)cc1	103171661	HIKRDJGXBTZFOA-UHFFFAOYSA-N	285.387	4.166	0	1	CIAF	
CCN(CC)c1ccc(-c2cccc(C(F)(F)F)c2)nn1	207520016	MRTUMENSEHMEIT-UHFFFAOYSA-N	295.308	4.009	0	1	CIAF	
Fc1ccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1F	586883090	GRMUQAGDRLLLCF-YBIKONCISA-N	288.341	4.309	0	1	CIAF	
CC(C)c1cnc2ccc(O)c3c2c1-c1ccccc1C3=O	586991141	JPVCVDBNZHURCK-UHFFFAOYSA-N	289.334	4.275	0	1	CIAF	
O=C1c2ccccc2-c2cc(-c3ccc[nH]3)nc3cccc1c23	587108281	YUOCVFPNWYRXQX-UHFFFAOYSA-N	296.329	4.441	0	1	CIAF	
CCC(C)(C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587526046	QFVDKLTYUSAXME-INIZCTEOSA-N	272.388	4.335	0	1	CIAF	
Cc1ccn(CCc2nc(-c3ccc(C)c(C)c3)cs2)n1	587920373	GLVMYZKXXNISEB-UHFFFAOYSA-N	297.427	4.175	0	1	CIAF	
Fc1ccc(-c2cc3c(nn2)Nc2ccccc2N3)cc1	6785922	YPKXGEQMOUGWCW-UHFFFAOYSA-N	278.290	4.083	0	1	CIAF	
CC(=O)O[C@H](CC(C)C)C[C@@H](C)c1ccc(C)cc1O	13377527	LOSQGHYFSDCVBK-UKRRQHHQSA-N	278.392	4.172	0	1	CIAF	
Cc1c(C)c2ccc(NCc3ccccc3)cc2oc1=O	13835559	ZGGFUBONROMQTB-UHFFFAOYSA-N	279.339	4.022	0	1	CIAF	
c1ccc(/N=c2\ssnc2-c2ccccc2)cc1	40393691	OSWCRUOUGGRANK-PFONDFGASA-N	270.382	4.104	0	1	CIAF	
Oc1cc(O)cc(/C=C/c2ccc3ccccc3c2)c1	40949847	FDFWGPCFEKWUII-AATRIKPKSA-N	262.308	4.421	0	1	CIAF	
Cc1cc(O)ccc1-c1ccc2c(O)cccc2c1	73160506	XVOOXEMXGOLONU-UHFFFAOYSA-N	250.297	4.226	0	1	CIAF	
CCC(=O)[C@@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@@H]2CC[C@@H]1N2C	115776124	BVSOMKYAWFJCTH-HLNWXESRSA-N	299.458	4.355	0	1	CIAF	
COc1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2c1	587174570	LBPCQVOULCRMEZ-UHFFFAOYSA-N	282.274	4.124	0	1	CIAF	
O=C1C[C@H](C2CCCC2)Oc2c1ccc1c2CCCC1	587524145	KMFXVWBNJOXNPK-QGZVFWFLSA-N	270.372	4.089	0	1	CIAF	
C[C@@H]1CCC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587525413	POIHIZHUNVSUNC-BFUOFWGJSA-N	284.399	4.480	0	1	CIAF	
CCc1c(-c2cn(CC)nc2C)[nH]c2cccc(F)c12	587636068	PRRMSIHGYINRRD-UHFFFAOYSA-N	271.339	4.061	0	1	CIAF	
FC(F)(F)c1cc2nc(CC3CCCCCC3)[nH]c2cn1	587959938	CDABLJDCSBHVFM-UHFFFAOYSA-N	297.324	4.490	0	1	CIAF	
CC(C)CC[C@@H]1c2cccc(Br)c2CCN1C	963289022	HQPXPIUWKBQCAJ-OAHLLOKOSA-N	296.252	4.414	0	1	CIAF	
Oc1nc(-c2ccncc2)cc(-c2cccc3ccccc23)n1	1772576998	IDBBRIWPXNLQLL-UHFFFAOYSA-N	299.333	4.064	0	1	CIAF	
CN(C)[C@H]1CCc2c(cccc2-c2ccc(Cl)cc2)C1	1911574819	WUQZKEBHKJIVEU-INIZCTEOSA-N	285.818	4.426	0	1	CIAF	
CCCc1cc2c(s1)CN(C)C[C@@H]2c1ccc(F)cc1	38157562	SIKYUYQNMZUMHE-MRXNPFEDSA-N	289.419	4.417	0	1	CIAF	
c1ccc([C@H](NC2=NCCCCC2)C2CCCC2)cc1	39200577	DNEGCNRYQPHUNY-SFHVURJKSA-N	270.420	4.480	0	1	CIAF	
CC(C)(C)C(=O)N1CC[C@@H]2C[C@@H]1c1cc(Cl)ccc12	102858271	HNYSZODKFBNQGQ-QMTHXVAHSA-N	277.795	4.147	0	1	CIAF	
Fc1cc2[nH]ncc2cc1-c1ccccc1C(F)(F)F	169329447	YETYETHLQCIHEE-UHFFFAOYSA-N	280.224	4.388	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(Br)cc2[nH]1	586893479	YDTDADPFJPCRTQ-NOZJJQNGSA-N	279.181	4.229	0	1	CIAF	
CCc1ccc2nc([C@@H](O)[C@@H](C)c3ccc(C)cc3)[nH]c2c1	586894293	ZNXXFADIQPWFHH-UGSOOPFHSA-N	294.398	4.271	0	1	CIAF	
CC1=Cc2nc3ccc(O)c4c3c(c2C1)-c1ccccc1C4=O	586990683	NMWOJACZMOEJQU-UHFFFAOYSA-N	299.329	4.111	0	1	CIAF	
CNc1c(F)cccc1-c1nc2cccc(Cl)c2[nH]1	587136354	YQDGBXQVRNBNPJ-UHFFFAOYSA-N	275.714	4.064	0	1	CIAF	
CCCc1c(O)ccc2c1OC(C(C)C)(C(C)C)CC2=O	587488315	IWARMIIYJXLODX-UHFFFAOYSA-N	290.403	4.361	0	1	CIAF	
COCc1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12	587634589	LGENCMPBKAAPIU-UHFFFAOYSA-N	273.282	4.260	0	1	CIAF	
Fc1cnc2[nH]c(/C=C/c3cccc4ccccc34)nc2c1	587967654	ICSYUZCFPYLPQW-CMDGGOBGSA-N	289.313	4.421	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2ccc(CO)cc2[nH]1	587969501	YHTKBYRPWNKKII-LCYFTJDESA-N	270.376	4.205	0	1	CIAF	
Cc1cc(Nc2ccc3ccccc3c2)n2nc(C)cc2n1	1772586173	OTIHVKHVIOWQOO-UHFFFAOYSA-N	288.354	4.243	0	1	CIAF	
c1ccc(-c2nnc(-c3c[nH]c4c3Cc3ccccc3-4)o2)cc1	1772645245	JKVNVOZGQYTLOK-UHFFFAOYSA-N	299.333	4.303	0	1	CIAF	
CC(C)(C)c1ccc(C(=O)Nc2cccc3c2CCN3)cc1	1857556304	CQUARFWOHQMZJZ-UHFFFAOYSA-N	294.398	4.204	0	1	CIAF	
CCCCOc1ccc(/C=C/c2cc(O)cc(O)c2)cc1	1857644985	MXMLBKLHHMKSJZ-SNAWJCMRSA-N	284.355	4.447	0	1	CIAF	
O=C(CN1[CH]C=CC=C1)c1ccc(-c2ccccc2)cc1	2356846561	GJJNDJJCFYQUPW-UHFFFAOYSA-N	274.343	4.084	0	1	CIAF	
C[C@@H]1[C@@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C)C1(C)O	5720883	PPULLACTYCCYOK-BOECGJLKSA-N	295.426	4.095	0	1	CIAF	
CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccoc1	13972207	XJUITJZJIVLMIP-NSIKDUERSA-N	284.286	4.221	0	1	CIAF	
C[C@@H](O[C@H]1CCCN[C@H]1c1ccccc1)c1ccccc1	26816445	FFKDZHIKRMLWQT-MNEFBYGVSA-N	281.399	4.258	0	1	CIAF	in-vivo
CCN(CC)C[C@H]1C[C@H]1c1ccc2ccccc2c1	28960487	JNUMOXFTJCHEQP-MSOLQXFVSA-N	253.389	4.285	0	1	CIAF	
Cc1cc(NC(=O)Nc2cccc(F)c2)c2ccccc2n1	35049717	JNUPGRGVKOQHOB-UHFFFAOYSA-N	295.317	4.326	0	1	CIAF	
O=C(/C=C/c1ccccc1)n1ccc2cc(F)ccc21	72141552	HNMAONGQBLRMOF-RMKNXTFCSA-N	265.287	4.134	0	1	CIAF	
COc1cccc(-c2cc3cc(OC)ccc3o2)c1	473115890	VFXUBXXTRQORTL-UHFFFAOYSA-N	254.285	4.117	0	1	CIAF	
C[C@]1(c2ccccc2)C[C@@H]2C[C@@H](c3ccccc3)N1O2	3315239	OHDUOGAHBVEMMM-OKZBNKHCSA-N	265.356	4.053	0	1	CIAF	
C1CCN(CC2CC2)[C@@H](C2C3CC4CC(C3)CC2C4)C1	3654564	DKUSLHULESVYCZ-OIAUPDTQSA-N	273.464	4.323	0	1	CIAF	
c1cn2c(NC3CCCCC3)c(-c3ccsc3)nc2cn1	3896496	LGFWGESPQNMPFN-UHFFFAOYSA-N	298.415	4.202	0	1	CIAF	
CN(C)c1ccc(Nc2nccc(-c3ccsc3)n2)cc1	26649550	RVETVBPPYHCPSB-UHFFFAOYSA-N	296.399	4.015	0	1	CIAF	
c1ccc([C@H]2CO[C@@]3(CCCN[C@@H]3c3ccccc3)C2)cc1	26657565	WJRYRJACQITXQC-AQNXPRMDSA-N	293.410	4.054	0	1	CIAF	in-vivo
CC1=CC(=O)O[C@@H](/C=C/c2ccc(Cl)cc2Cl)C1	27106739	KODCLXQJFIFQDO-PYEVWLCESA-N	283.154	4.268	0	1	CIAF	
Oc1ccc(COc2ccccc2Cl)c2cccnc12	36380696	BVQJBPNWCBGNPN-UHFFFAOYSA-N	285.730	4.173	0	1	CIAF	
Oc1ccccc1Nc1nc(-c2ccccc2)cs1	42964478	QMCYXBBXXIHQSM-UHFFFAOYSA-N	268.341	4.259	0	1	CIAF	
Fc1ccc([C@@H](c2c[nH]c3ccccc23)n2cccn2)cc1	95557932	LYAXEAULKHZBHM-SFHVURJKSA-N	291.329	4.141	0	1	CIAF	
CCOC(=O)c1cc(/C=C/[C@@H]2C(C)=CCCC2(C)C)on1	95573712	FFNORFWXOXQKKO-MYSGNRETSA-N	289.375	4.247	0	1	CIAF	
CCC1=Nc2ccccc2C[C@H](c2ccccc2F)N1C	100891354	DVJDKXVUVISNEH-QGZVFWFLSA-N	282.362	4.495	0	1	CIAF	
Cc1sc2ccc(Cl)cc2c1[C@H]1C=CNC=N1	205564260	XWVQTIXZWHNQJP-LLVKDONJSA-N	262.765	4.049	0	1	CIAF	
CC1(C)C(=O)CC[C@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@@H]12)CC4=O	238766027	HKCBAZAJDJFSES-VXFOTIGLSA-N	288.431	4.167	0	1	CIAF	
Fc1ccc(F)c2c1Cc1c-2nc2cccc3c2c1CC3	587212631	KDMFPYHIWHEVPT-UHFFFAOYSA-N	279.289	4.183	0	1	CIAF	
Cc1c(F)ccc2c1[C@H](c1ccc([C@@H]3C[C@H]3C)o1)NCC2	962149508	WPXOUKJTGLOSFU-ZEWFUEFWSA-N	285.362	4.086	0	1	CIAF	
COc1ccc([C@@H]2CC[C@@H](c3ccccc3)O2)c(OC)c1	1857762426	WTYJDEFFKUZCOA-IRXDYDNUSA-N	284.355	4.297	0	1	CIAF	
Cc1cc(/C=C/c2cc(Cl)c(O)c(Cl)c2)on1	13820003	KNMVBMAVTYGHKU-NSCUHMNNSA-N	270.115	4.166	0	1	CIAF	
COc1cc(-c2ccc[nH]2)[nH]c1/C=C1/C=C2CCCCC2=N1	26574172	KJAXGEUODLTJCN-RAXLEYEMSA-N	293.370	4.314	0	1	CIAF	
CCC(/C=C/CN1CCCCC1)=C\c1ccc2c(c1)OCO2	40379987	GQEUZFGKRZPHLT-SNRYRNFVSA-N	299.414	4.251	0	1	CIAF	
CC[C@H](C)Nc1cc(-c2ccccc2C(F)(F)F)ncn1	82161341	DLCXPPFIRSWSRX-JTQLQIEISA-N	295.308	4.373	0	1	CIAF	
CN1N=C(c2ccccc2)C[C@H]1c1ccccc1Cl	96921801	UWBHEKAMBZZIHQ-INIZCTEOSA-N	270.763	4.121	0	1	CIAF	
Fc1c(Cl)cc2nc(C3=CCCC3)[nH]c2c1F	586885964	YCWAZMHTTHIWTJ-UHFFFAOYSA-N	254.667	4.062	0	1	CIAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3c(C)ccc(C)c3[nH]2)cc1	586886106	DURRVDMVPUPCOU-KBXCAEBGSA-N	294.398	4.325	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C1(C)CCCCC1)O2	587406110	OZIXPPKSJFCWQJ-GOSISDBHSA-N	287.403	4.272	0	1	CIAF	
C[C@@]1(c2ccco2)CC(=O)c2ccc3c(c2O1)CCCC3	587534578	WIUGNLWFFFGVGC-SFHVURJKSA-N	282.339	4.039	0	1	CIAF	
COC(=O)c1ccc2nc(/C=C(\C)CCC=C(C)C)[nH]c2c1	587969173	WBKCDDVAGDQGAG-JLHYYAGUSA-N	298.386	4.499	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]12CCC=C2C	963242865	QJDOOPSDOLSAFL-YJBOKZPZSA-N	255.405	4.279	0	1	CIAF	
Cc1sc(-c2ccc(-c3ccccc3)cc2)nc1O	13822643	MLEGUMXWTTZVPO-UHFFFAOYSA-N	267.353	4.491	0	1	CIAF	
Cc1c(O)ccc2c1OC(C)(C)c1c-2ccc(O)c1C	28570455	XQLSNCGISMACFD-UHFFFAOYSA-N	270.328	4.009	0	1	CIAF	in-vivo
Clc1ccc(-c2cncc([C@H]3C[C@H]4CC[C@@H]3N4)c2)cc1	29123287	PBZKITRBPZIVFA-ZACQAIPSSA-N	284.790	4.010	0	1	CIAF	
Cc1ccc2c(c1)CN(C)C[C@@H]2c1ccc(Cl)cc1	33962926	NNPFARQTHIIRJL-QGZVFWFLSA-N	271.791	4.226	0	1	CIAF	
CC1CCC(NC(=O)c2cc3ccc(Cl)cc3[nH]2)CC1	48448382	VTZOAVRVIGLSDH-UHFFFAOYSA-N	290.794	4.130	0	1	CIAF	
Fc1ccc(-c2nc3ccc(N4CCCCC4)nc3o2)cc1	96911329	RHXFQFFAIAWVKA-UHFFFAOYSA-N	297.333	4.019	0	1	CIAF	
CCCCCN1CC[C@@]2(c3cccc(O)c3)CC[C@H]1C2	256114618	BJGAUFHVZCGIHJ-WMZOPIPTSA-N	273.420	4.078	0	1	CIAF	
Cc1cnc2c(C)ccc3c2c1-c1ccccc1C3=O	587100642	NEFZAQVZXUFIDY-UHFFFAOYSA-N	259.308	4.063	0	1	CIAF	
Nc1ccc(/C=C/c2nc3ccc4c(c3[nH]2)CCCC4)cc1	587251664	KLXNDQDFGLNKIS-KPKJPENVSA-N	289.382	4.194	0	1	CIAF	
O=Cc1ccc(C(=O)c2coc3ccc(Cl)cc23)cc1	587278189	IIOUYWWFISSMJY-UHFFFAOYSA-N	284.698	4.130	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C1CCCCCC1)O2	587406548	SNLHIUUFVNMAPG-SFHVURJKSA-N	287.403	4.272	0	1	CIAF	
COc1cc2c(cc1Oc1ccccc1)[C@H]1CCCN1CC2	1772640792	ZNGIYFCATPLRNY-QGZVFWFLSA-N	295.382	4.181	0	1	CIAF	
C[C@]12CCC[C@]3(C)CC[C@H]1CC1=C(C(=O)O)CC[C@]123	2356352394	SDJCXAMXGXZKCP-RGXXSHLXSA-N	260.377	4.158	0	1	CIAF	
COc1cc(OC)cc([C@@H](C)c2ccc(C)cc2)c1	205718311	BGRDUADGQNGRSB-ZDUSSCGKSA-N	256.345	4.164	0	3	CIAF	
CC[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21	6424736	QPGFDZKVPMAZHR-JTQLQIEISA-N	279.645	4.070	0	1	CIAF	
O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)cc2ccccc12	27524256	QNHAZEXQPVJOBR-UHFFFAOYSA-N	289.256	4.214	0	1	CIAF	
Oc1ccc(-c2ccsc2-c2cccc(O)c2)cc1	40393187	CXYJQQUQNURCPZ-UHFFFAOYSA-N	268.337	4.493	0	1	CIAF	
C[C@@]1(c2ccccc2)CC(CCc2ccc(O)cc2)=NO1	49071041	VXZUNJZLMBAENF-SFHVURJKSA-N	281.355	4.017	0	1	CIAF	
Clc1ccccc1C1=NO[C@@H](Cc2ccccc2)C1	95581908	TUPGRBNYOYIRSN-ZDUSSCGKSA-N	271.747	4.076	0	1	CIAF	
CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2ccsc2)C1	103167381	QNOQNCAPROZUTK-UHFFFAOYSA-N	297.423	4.299	0	1	CIAF	
CN(C)CCC[C@@H](c1cccc(Cl)c1)c1ccccn1	169350433	PSTSHDKJDQIGBT-INIZCTEOSA-N	288.822	4.209	0	1	CIAF	
O/N=c1\cc(-c2cc3ccccc3o2)oc2ccccc12	215767865	NVYDWNUSCONKLU-QGOAFFKASA-N	277.279	4.136	0	1	CIAF	
Fc1cccc2c1-c1nc3cccc4c3c(c1C2)CC4	587213439	RYLZSUYEODHSTM-UHFFFAOYSA-N	261.299	4.044	0	1	CIAF	
CCc1cnc2ccc(C(=O)C3CCC(OC)CC3)cc2c1	13613030	YBBSHUFNOQZMBG-UHFFFAOYSA-N	297.398	4.185	0	1	CIAF	
CCOC(=O)[C@H]1C/C(=C\CCC(C)C)c2ccccc2O1	13816076	ZYBWZODYKALDBZ-RKCSUWQLSA-N	288.387	4.220	0	1	CIAF	
CN(C)[C@H]1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1	28819424	GFNMZMSNUJYADM-ZDUSSCGKSA-N	274.795	4.319	0	1	CIAF	
CC(C)(C)c1ccc([C@@H]2O[C@@H]2c2ccc(C(=O)O)cc2)cc1	34110913	QZEUCVXCGVRRCV-SJORKVTESA-N	296.366	4.495	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2c(F)c(F)c(F)c(F)c2[nH]1	586892201	VFVVDRDFPQAECA-OLZXVPHOSA-N	272.245	4.023	0	1	CIAF	
Fc1ccccc1CCc1nc2cccc(Cl)c2[nH]1	587149825	MHPGRMMIRARMAQ-UHFFFAOYSA-N	274.726	4.141	0	1	CIAF	
Cc1cc(Cl)cnc1-c1cc2c3c(cccc3n1)CC2	587209661	VOOTWVXUDWCONS-UHFFFAOYSA-N	280.758	4.357	0	1	CIAF	
CC[C@@H]1CCC[C@@H]([C@H]2CC(=O)c3cc(C)cc(N)c3O2)C1	587404723	HCESZYRPXBMYNH-PBFPGSCMSA-N	287.403	4.127	0	1	CIAF	
CC(=O)O[C@@H]1C[C@H]2CC[C@@]1(C)[C@@]2(C)CCC=C(C)C	2356462868	HRFOLYMTTOKYPM-WCXIOVBPSA-N	264.409	4.491	0	1	CIAF	
C1=CN(Cc2ccccc2)C=C[C]1Cc1ccccc1	2356826673	VOUZWAQWBRZQKS-UHFFFAOYSA-N	260.360	4.347	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2cc(F)c3[nH]ccc3c2C1	13741693	YCTBHVBIEDZWCH-AWEZNQCLSA-N	288.410	4.286	0	1	CIAF	
Cc1cccc(C)c1-c1cccc(CCN(C)C)c1	28821761	LTJIRTYYFFZVOW-UHFFFAOYSA-N	253.389	4.075	0	1	CIAF	
CC(C)Oc1onc(-c2ccc(F)cc2)c1-c1ccncc1	29053543	LUHXNCHIMPALDR-UHFFFAOYSA-N	298.317	4.330	0	1	CIAF	
NC[C@H]1C[C@@H]1c1cccc(-c2ccc(C(F)(F)F)cc2)c1	34893403	JVGAIXKVTBBDFD-GDBMZVCRSA-N	291.316	4.435	0	1	CIAF	
Oc1ccc2c(c1NCC1CCCCC1)CCCC2	45193816	WUBSZNQIOBQORF-UHFFFAOYSA-N	259.393	4.263	0	1	CIAF	
COc1ccc(C(=O)c2cc3ccccc3oc2=S)cc1	49808069	VWBPIWIYZBARDU-UHFFFAOYSA-N	296.347	4.402	0	1	CIAF	
CC(C)(C)c1ccc(-c2ccnc3c(CN)ccnc23)cc1	96915506	DGEAZXRBXSBNAH-UHFFFAOYSA-N	291.398	4.053	0	1	CIAF	
COc1c(C2CCC2)ccc(-c2cnc3c(c2)CCN3)c1F	212134766	KWAADZDLPHKZEO-UHFFFAOYSA-N	298.361	4.132	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1	586893899	ZMOMYTLZJWNEEP-SREIQFSDSA-N	270.163	4.168	0	1	CIAF	
Cc1cnc2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc2c1	587074733	WOOIYRQOEWJTQM-UHFFFAOYSA-N	297.789	4.194	0	1	CIAF	
CCc1[nH]c2cccc(F)c2c1NC(=O)OC(C)(C)C	587635690	OTYDTGVPSZTRRX-UHFFFAOYSA-N	278.327	4.216	0	1	CIAF	
O=C(O)[C@]1(Cc2ccc(Cl)cc2)C[C@H]1c1ccccc1	653725613	YYNYJPGIQKBATL-DOTOQJQBSA-N	286.758	4.141	0	1	CIAF	
CCN1Cc2cc(OC)c(OC)cc2-c2cccc(C)c21	1857649939	MOPZNUHTFDBFLJ-UHFFFAOYSA-N	283.371	4.019	0	1	CIAF	
c1ccc(CC[C@@H]2CC[C@@H](CCc3ccccc3)N2)cc1	5682768	PUDQCLXRJFKADI-WOJBJXKFSA-N	279.427	4.373	0	3	CIAF	
COc1c2ccsc2c(OC)c2ccsc12	1647986	DJAREVVDYFIGBP-UHFFFAOYSA-N	250.344	4.133	0	1	CIAF	
C[C@@H](C(=O)O)c1ccc2c(c1)C=Cc1ccccc1O2	26011933	BEPYIJMPNCCVDH-LLVKDONJSA-N	266.296	4.151	0	1	CIAF	
CC(C)n1c(-c2ccccc2)nc(=O)c2c(Cl)cccc21	27647636	LFMCFPWOPYHIOJ-UHFFFAOYSA-N	298.773	4.298	0	1	CIAF	
C[C@H]1C(=O)Oc2cc(C3CCCCC3)c(Cl)cc21	29240801	ICKWWGZRRMNBQD-SECBINFHSA-N	264.752	4.410	0	1	CIAF	
CC[C@H]1NC(=O)c2[nH]c3ccccc3c2-c2ccccc21	40979414	XQYCTXUNQHOJSX-CQSZACIVSA-N	276.339	4.029	0	1	CIAF	
c1cc2occc2c(-c2ccc(N3CCCCCC3)nc2)n1	45285671	VYZFNPRTNVPDAW-UHFFFAOYSA-N	293.370	4.270	0	1	CIAF	
CS[C@@H](CC(=O)c1ccccc1)c1ccccc1	72116339	VCMFSHGBJKABMW-INIZCTEOSA-N	256.370	4.364	0	1	CIAF	
O=C(c1ccc(F)cc1)[C@@H](c1ccccc1)c1ccccn1	169333174	RETMQYWLFPNJOK-SFHVURJKSA-N	291.325	4.236	0	1	CIAF	
COc1cc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c2cc1C	587161341	MXQNYHFTMQVSOF-KGLIPLIRSA-N	296.345	4.290	0	1	CIAF	
Cc1ccc(OCc2nc3ccc(C(C)(C)C)nc3[nH]2)cc1	587565980	YLHMERQTKCONEO-UHFFFAOYSA-N	295.386	4.143	0	1	CIAF	
CCC[C@@H](O)c1cc(C)ccc1C=CCCCC(=O)O	2356794587	HZRMPIOOEQIYQS-MRXNPFEDSA-N	276.376	4.097	0	1	CIAF	
O=C(CCCCCCOc1ccccc1)C(F)(F)F	13860580	MSSNESMCPBOBIG-UHFFFAOYSA-N	274.282	4.147	0	1	CIAF	in-vivo
Clc1cccc(Cl)c1-c1ncc(-c2ccncc2)[nH]1	96282848	RWGMSQLDRQDCDW-UHFFFAOYSA-N	290.153	4.446	0	1	CIAF	
Fc1cccc(Cl)c1[C@@H]1C[C@@H]2Cc3ccccc3N1O2	96900627	SRXLFXBSEYAIKD-NHYWBVRUSA-N	289.737	4.287	0	1	CIAF	
CC(=O)c1ccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586884254	PDTMHHPUEVOKLD-XMDUPGNXSA-N	294.398	4.233	0	1	CIAF	
Cc1cccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c12	586898483	OHBAVQHXJGWYJO-UHFFFAOYSA-N	278.355	4.123	0	1	CIAF	
Cc1ccc(C)c2[nH]c(C[C@H]3OCCc4ccsc43)nc12	587036031	YYGHHYPTZTUMJH-CYBMUJFWSA-N	298.411	4.098	0	1	CIAF	
CCOc1ccccc1OCc1nc2ccc(CC)cc2[nH]1	587779883	IKYREQNMVSZMLU-UHFFFAOYSA-N	296.370	4.103	0	1	CIAF	
CC=Cc1ccc(Oc2ccc(O)cc2)c([C@@H](C)CO)c1	2356561675	IGFDQFOKFLCXFX-ZDUSSCGKSA-N	284.355	4.313	0	1	CIAF	
COc1c(C)c(O)c(C)c(-c2cc3c(O)cccc3o2)c1C	15118158	ZPJYSEUYTCMNRN-UHFFFAOYSA-N	298.338	4.445	0	1	CIAF	
C=Cc1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]21	26173986	BFKMKTXWLSOMEF-VCNAKFCDSA-N	298.426	4.252	0	1	CIAF	
CCC(CC)[C@H](C)Oc1cccc2ccc(N)nc12	28381545	UMDWRYRCTHHCNV-NSHDSACASA-N	258.365	4.021	0	1	CIAF	in-vivo
CCCn1c(Nc2nc3ccccc3[nH]2)nc2ccccc21	28874294	USMBJKINLWNIOC-UHFFFAOYSA-N	291.358	4.066	0	1	CIAF	
CC(C)=CCN1c2ccccc2[C@]2(CC=C(C)C)CCN[C@H]12	38329142	TWRZIFGLJFJQJK-UXHICEINSA-N	296.458	4.386	0	1	CIAF	in-vivo
CC(C)(C)c1ccc(-n2sc3ccccc3c2=O)cc1	66138858	LSWCOOVGYNLMFY-UHFFFAOYSA-N	283.396	4.350	0	1	CIAF	
C1=C[C@H]2CC[C@H]1[C@@H](c1c[nH]c3ccccc13)[C@H]2N1CCCC1	100658841	QSYOYDXUQCIZDG-SLUIBLPYSA-N	292.426	4.312	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC(F)(F)[C@@H]1N2C	100858020	ZYGIBURKMBXCNI-KLHDSHLOSA-N	297.364	4.437	0	1	CIAF	
CC[C@H](Oc1ccccc1Cl)c1nc2cnccc2[nH]1	587062897	XWMDZXFFEMMTKF-ZDUSSCGKSA-N	287.750	4.141	0	1	CIAF	
CCC[C@@H](C)[C@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587440575	BVFQTZHEDCNDBF-OMPKRAJASA-N	288.387	4.028	0	1	CIAF	
CC1(C)[C@@H]2[C@H]1CC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587530511	VTUGJBDFGDJLRN-BPAFIMBUSA-N	296.410	4.335	0	1	CIAF	
COc1ccc(-c2[nH]c3cc(F)ccc3c2O)cc1Cl	587632916	NQWOYXJGFBOLJC-UHFFFAOYSA-N	291.709	4.342	0	1	CIAF	
CCn1cncc1-c1c[nH]c2ccc(C(F)(F)F)cc12	1857620711	OXYHUBVDQBPAQE-UHFFFAOYSA-N	279.265	4.070	0	1	CIAF	
C[C@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@H]1C=CC=CC(=O)O	2356397558	DUGGXGNWQZWAAS-VMLUTVHQSA-N	274.404	4.304	0	1	CIAF	
CCO[C@@H]1O[C@]2(OC)CCC3=CCC[C@H](C)[C@]3(C)[C@@H]2[C@H]1C	2356699362	PMHIXAUIZGLZBG-ZACOSQSXSA-N	294.435	4.131	0	1	CIAF	
O=c1c(-c2ccccc2Cl)coc2cc(F)ccc12	1860741	DYJOHRAQXUCDNG-UHFFFAOYSA-N	274.678	4.253	0	1	CIAF	
Fc1ccc2c(c1)[C@H](Nc1nc3ccccc3[nH]1)CCC2	40379741	PJRHYQKKJIKFHE-CQSZACIVSA-N	281.334	4.192	0	1	CIAF	
CC(C)c1ccc2c(c1)[C@H](O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)O	86047428	PIJPSWNOKIPSCP-NCXUSEDFSA-N	288.431	4.056	0	1	CIAF	
CCCn1c(C)c(C2=CCNCC2)c2cc(Cl)ccc21	96905423	ZPHVPMLYPGJLQA-UHFFFAOYSA-N	288.822	4.390	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2C[C@@H](F)[C@@H]1N2C	100788684	IADBQJBYXQKMJN-WRQOLXDDSA-N	279.374	4.140	0	1	CIAF	
CC(C)c1sc(Nc2cccc3[nH]ccc23)nc1O	169720326	CNPJJAXEAVYJPR-UHFFFAOYSA-N	273.361	4.197	0	1	CIAF	
COc1ccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c2c1	587087913	PJRKWKODEPPBQS-UHFFFAOYSA-N	297.745	4.373	0	1	CIAF	
Cc1c(Cl)ccc2nc(C(F)(F)c3ccccn3)[nH]c12	587089065	INIIDTXIOUJTNR-UHFFFAOYSA-N	293.704	4.060	0	1	CIAF	
Cc1ccoc1C(=O)c1coc2ccc(Cl)cc12	587277772	BAEYXVQLGSWURJ-UHFFFAOYSA-N	260.676	4.219	0	1	CIAF	
CC[C@@H]1CCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587525421	PPHRZAHLOSNBAV-AUUYWEPGSA-N	284.399	4.480	0	1	CIAF	
CSc1ccc([C@@H]2CSc3ccccc3O2)cc1O	2356588809	IJALLMZFBYDNNH-ZDUSSCGKSA-N	290.409	4.340	0	1	CIAF	
O[C@H](C=CC=Cc1ccccc1)CCc1ccccc1	2356768491	OVURIZIJDDTXJS-LJQANCHMSA-N	264.368	4.250	0	1	CIAF	
COc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1	36389268	XNTDNBYHJFCUMA-UHFFFAOYSA-N	295.386	4.238	0	3	CIAF	
CC(C)=CCC/C(C)=C/CC[C@]1(C)[C@H]2C(=O)OC[C@H]21	5541799	XYKJDLVRFKVNJG-LSAAZZCNSA-N	262.393	4.268	0	1	CIAF	
CCCCCCCCCCCCCC=CC(=O)[C@H](N)CO	8220180	VWTPJNGTEYZXFV-QGZVFWFLSA-N	297.483	4.132	0	1	CIAF	biogenic
CC(C)C1=C[C@@H]2Cc3nc4ccccc4c(N)c3[C@H](C1)C2	13799793	VBKFLODLBRKVOX-JSGCOSHPSA-N	278.399	4.449	0	1	CIAF	
FC(F)(F)c1ccc(N2N=NC[C@@H]2c2ccncc2)cc1	26168003	VXJQUDGVXLFJPY-CYBMUJFWSA-N	292.264	4.029	0	1	CIAF	
O=C(O)CC1=C/C(=C\c2ccccc2)c2ccc(F)cc21	40847532	OXFSLWWQZNLBRN-MDWZMJQESA-N	280.298	4.238	0	1	CIAF	
Fc1ccccc1/C=C1\CCN2Cc3ccccc3N=C12	101030306	FRYBRTQQJWCFLX-SDNWHVSQSA-N	278.330	4.159	0	1	CIAF	
O=C1CC(=O)CC(c2ccc(Oc3ccc(F)cc3)cc2)C1	102916016	QLKAPVPTMWLEMZ-UHFFFAOYSA-N	298.313	4.024	0	1	CIAF	
CN(c1ccccc1)c1c(N)sc2ccccc12	223042075	LBHWESAVKFVAHS-UHFFFAOYSA-N	254.358	4.251	0	1	CIAF	
CC[C@H]1OCCC[C@H]1c1nc2ccc(OC(C)C)cc2[nH]1	586912319	NWZKZPDLEAXEGO-CZUORRHYSA-N	288.391	4.023	0	1	CIAF	
Cc1nc2cccc3c2c(c1Cc1cccc(F)c1)CC3	587213423	RKNYZFYYLCRVOZ-UHFFFAOYSA-N	277.342	4.372	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C3CC3)c(-n3cncn3)c2c1	587643289	STCKXTORTHSAET-LLVKDONJSA-N	280.375	4.140	0	1	CIAF	
CC=C(C)[C@@H](O)[C@@H](C)C=C(C)C=CCC(C)=CCC(=O)O	2356349092	RSPXKHIGUUKIRP-FUHWJXTLSA-N	292.419	4.263	0	1	CIAF	
Fc1ccc(-c2c(-c3ccncc3)[nH]c3cccnc23)cc1	23731	DPGNJQAIOXNWEY-UHFFFAOYSA-N	289.313	4.431	0	1	CIAF	
CC[C@H]1c2ccc(O)cc2[C@H](C)[C@@H]1c1ccc(O)cc1	4655380	UVOBXMBJOYYZST-GEWABHDNSA-N	268.356	4.492	0	1	CIAF	in-vitro
O=c1oc(Cl)ccc1CCCC1CCCCC1	13528647	KIDVWGSJRZRWEU-UHFFFAOYSA-N	254.757	4.196	0	1	CIAF	
CCCCCC[C@]12CCN(C)[C@H](Cc3ccc(O)cc31)C2	26385594	GVUCEOAWGMPHTH-VQIMIIECSA-N	287.447	4.251	0	1	CIAF	
CC(C)CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1cc(O)ccc13	26654880	CRNNZEPXNBVIRH-ZCNNSNEGSA-N	299.458	4.107	0	1	CIAF	
O=C(OC[C@H]1CCCCO1)c1cccc(-c2ccccc2)c1	28710868	SORQFDYFCUHRFU-GOSISDBHSA-N	296.366	4.080	0	1	CIAF	
Cc1cccc(COc2cccc(C3CCNCC3)c2C)c1	40939340	FPVSFLULAWRZQM-UHFFFAOYSA-N	295.426	4.349	0	1	CIAF	
CCO[P@](=O)(NC(C)C)Oc1ccc2ccccc2c1	72123377	AJCGJLRDLCHDJL-HXUWFJFHSA-N	293.303	4.361	0	1	CIAF	
O=c1cc(-c2cc3ccccc3cn2)oc2ccccc12	117370796	DJOQUQXTRFFYQR-UHFFFAOYSA-N	273.291	4.008	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2C[C@H](F)[C@H]1N2C	253670529	IADBQJBYXQKMJN-KSWRQPAISA-N	279.374	4.140	0	1	CIAF	
CCc1cc2c3c(ccc(C)c3n1)C(=O)c1ccccc1-2	587100078	ZPEOBIVUVVECNV-UHFFFAOYSA-N	273.335	4.317	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](C1CC1)C3	587207175	JIWMALBKWFSKNE-OAHLLOKOSA-N	297.357	4.496	0	1	CIAF	
Fc1cc(F)c(-c2cc3c4c(cccc4n2)CC3)c(F)c1	587210618	SLSIVCGHYWYKFP-UHFFFAOYSA-N	285.268	4.418	0	1	CIAF	
Cc1cc2nc(/C=C/c3ccc(N)cc3)[nH]c2cc1Cl	587251931	RMWQEPKLALZFHN-QPJJXVBHSA-N	283.762	4.277	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H]([C@H]1CC=CCC1)CC2=O	587486106	WYUPRWHZRWZKHE-SJCJKPOMSA-N	286.371	4.035	0	1	CIAF	
Fc1ccc2nc(C=C3CCC3)[nH]c2c1Br	587964918	JMXNNHXQOXXOEX-UHFFFAOYSA-N	281.128	4.032	0	1	CIAF	
CC(=O)O[C@@H]1CC[C@@]23CC(C)=C(C)[C@H]2CC[C@@]1(C)C3	2356329215	YCZYPEGNVBGVQK-NCOADZHNSA-N	262.393	4.245	0	1	CIAF	
C[C@@H]1CCC(=O)N(C[C@@H](C)CSc2ccccc2)CC1	15937265	FWFAUBJFWDCAKR-HUUCEWRRSA-N	291.460	4.063	0	3	CIAF	
COc1ccccc1NC(=O)O[C@H]1CCC12CCCCC2	96019254	JNHJMNXSMRMQJA-HNNXBMFYSA-N	289.375	4.357	0	3	CIAF	
CC(=O)O[C@H]1C=C(C)[C@H]2CC(=C(C)C)C[C@@H]2[C@@H](C)C1	2507988	UAVFEMBKDRODDE-KKBVYLPWSA-N	262.393	4.267	0	1	CIAF	in-man
Cc1ccccc1NC(=O)C(C)(C(F)(F)F)C(F)(F)F	3124637	QHGREWHZKPOMSF-UHFFFAOYSA-N	299.214	4.064	0	1	CIAF	biogenic
Cc1ccnc2[nH]c(-c3cccc4ccccc34)cc(=O)c12	5504159	DAYKXJRPLWUPRH-UHFFFAOYSA-N	286.334	4.052	0	1	CIAF	
CCCC1=N[C@H](c2ccccc2)c2ccccc2CN1C	13600200	SIWDRPBJRKAWNE-LJQANCHMSA-N	278.399	4.420	0	1	CIAF	
Cc1c(C(C)C)c(SCCN(C)C)nc2ccccc12	26377900	WHLJEOQHVSMTLF-UHFFFAOYSA-N	288.460	4.320	0	1	CIAF	
C[C@@]12CCN(CCc3ccccc3)[C@@H](Cc3ccccc31)C2	169346387	HEHJIYBZFNOQKO-FPOVZHCZSA-N	291.438	4.208	0	1	CIAF	
CC(C)=CCc1cc([C@H](C)O)cc(CC=C(C)C)c1O	238759163	XXZUFXFFBAWUCU-AWEZNQCLSA-N	274.404	4.463	0	1	CIAF	
CC1(C)N[C@@H]2Cc3c([nH]c4ccccc34)[C@@]3(C)CC[C@H]1C[C@H]23	238768179	QYBCOSRUKXCALD-QFZSKUSHSA-N	294.442	4.148	0	1	CIAF	
COc1cc(C)c(Cc2ccccc2O)c(C(C)C)c1	238777745	ZCHVLGWWLIFPSJ-UHFFFAOYSA-N	270.372	4.423	0	1	CIAF	
Cc1cccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c12	586883006	FEOWZWALHUXAIW-FLTUCWPJSA-N	266.388	4.339	0	1	CIAF	
Fc1cc(Br)c2[nH]c(C3=CCCC3)nc2c1	586883176	ILNHHYVGQRBHRX-UHFFFAOYSA-N	281.128	4.032	0	1	CIAF	
Fc1ccc(S)cc1-c1nc2cccc(Cl)c2[nH]1	587141759	WGSZVASNGAASIU-UHFFFAOYSA-N	278.739	4.311	0	1	CIAF	
Cc1c(F)ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c12	587160481	CNCXNJRUPOJJIY-CHWSQXEVSA-N	284.309	4.421	0	1	CIAF	
Cc1ccc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c2c1C	587168775	LYUXXGCOKLJANW-GFCCVEGCSA-N	284.334	4.459	0	1	CIAF	
Cc1c(-c2ccc(F)cc2O)[nH]c2cc(F)ccc12	587634615	MPXDRSVWJJUIGY-UHFFFAOYSA-N	259.255	4.127	0	1	CIAF	
COc1cccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12	587966034	GXPWVJKOCCRNFM-UHFFFAOYSA-N	294.398	4.411	0	1	CIAF	
Cc1ccc2oc(=O)c(-c3c[nH]c4ccccc34)cc2c1	653754343	TYLMPTOYFALMLU-UHFFFAOYSA-N	275.307	4.250	0	1	CIAF	
CC[C@@]1(C)C[C@H]([C@@H](CCN)c2ccc(C)cc2)CCO1	4093987	FKIKVSPOZMICEV-SQNIBIBYSA-N	275.436	4.023	0	1	CIAF	
CC(C)CCCCCCCCCC/C=C/C(N)=S=O	14718579	OZRWOZAJBRXGLW-WYMLVPIESA-N	285.497	4.401	0	1	CIAF	
CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)O	29317206	XOZFEXQTABKHCK-SIPCROHCSA-N	282.424	4.019	0	1	CIAF	
C1=C[C@H]2CC[C@@H]1[C@@H](c1c[nH]c3ccccc13)[C@H]2N1CCCC1	36188190	QSYOYDXUQCIZDG-QBTDHISASA-N	292.426	4.312	0	1	CIAF	
CN1[C@H](c2ccccc2)CCC[C@@H]1Cc1ccccc1	40847754	VUASYIALUQYKOP-MOPGFXCFSA-N	265.400	4.455	0	1	CIAF	
c1ccc(Oc2ccc(OCCCn3ccnc3)cc2)cc1	41484083	SXTDKFNRQKNMGO-UHFFFAOYSA-N	294.354	4.145	0	1	CIAF	
Cc1ccc2c(c1)CN(CCCc1ccccc1)C(=S)N2	45370172	STVDIXICDUVAPH-UHFFFAOYSA-N	296.439	4.140	0	1	CIAF	
COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12	45388943	XYQNSUIMCBJUCF-MVWRLGRASA-N	284.399	4.423	0	1	CIAF	
COc1cccc(-c2cc(NC3CCC(C)CC3)ncn2)c1	82161344	SQQAPCTYZZMKKX-UHFFFAOYSA-N	297.402	4.143	0	1	CIAF	
Cc1ccc2[nH]c(CSc3nc4ccccc4[nH]3)nc2c1	103184325	KMSXXTFKMOIIIY-UHFFFAOYSA-N	294.383	4.040	0	1	CIAF	
COC(=O)c1ccc(-c2ccc3cc(OC)ccc3c2)cc1	149604257	HTJQRINHVRJMED-UHFFFAOYSA-N	292.334	4.302	0	1	CIAF	
CC(C)CCC[C@@H](C)CCC[C@@H](C)N1CCC[C@@H](O)C1	169301268	LPESSEOHEOEPGH-KZNAEPCWSA-N	283.500	4.464	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3ncccc3C(F)(F)F)nc2c1	587107620	DCCZDELRGDHTMB-UHFFFAOYSA-N	291.276	4.261	0	1	CIAF	
Cc1cccc2nc([C@@H](C)Oc3ccc(F)c(F)c3)[nH]c12	587148517	BJPWOMJOYLLPSC-SNVBAGLBSA-N	288.297	4.290	0	1	CIAF	
CC[C@@H]1Cc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587206209	BMPXUTGIPKBQIK-LLVKDONJSA-N	285.346	4.496	0	1	CIAF	
O=C1C[C@H]([C@H]2C[C@@H]3C=C[C@H]2C3)Oc2c1ccc1c2CCCC1	587528204	YXSFMCLRNDCIJS-MSPRAJMNSA-N	294.394	4.111	0	1	CIAF	
Cc1ccc(F)c([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c1	963117909	ZOHTYOXBGDYLKQ-KXBFYZLASA-N	299.364	4.383	0	1	CIAF	
CC(=O)O[C@@H]1CC(C)=C[C@H]2C(=C(C)C)CC[C@H](C)[C@@H]12	13381179	CWMAZHJECLOCQL-KKBVYLPWSA-N	262.393	4.267	0	1	CIAF	
Oc1ccc2c(c1)[C@H]1CCC[C@H]1[C@@H](c1ccccc1)O2	28821977	XJXOQXSHVJMJAL-HDMKZQKVSA-N	266.340	4.410	0	1	CIAF	
Cc1nc2c3c(ccn2c1C)CC[C@H](c1ccccc1)C3	28871367	FYVQOPORLQMQBO-KRWDZBQOSA-N	276.383	4.224	0	1	CIAF	
CN[C@H]1C[C@@H](c2cccc(Cl)c2)c2ccccc21	29482430	LFVQOISBPQNAAM-HOTGVXAUSA-N	257.764	4.136	0	1	CIAF	
CCCCc1ccc(-c2nc(CNC(C)C)co2)cc1	72184581	BQJWXKPYFKJBKA-UHFFFAOYSA-N	272.392	4.182	0	1	CIAF	
CC(=O)OC[C@]1(C)C=C(C)[C@]23CCC[C@]12CC[C@@H]3C	86053116	RXXAPCMCUQFCMQ-OSMBCOQSSA-N	262.393	4.102	0	1	CIAF	
CCOC(=O)c1cc(/C=C/[C@H]2C(C)=CCCC2(C)C)on1	95573713	FFNORFWXOXQKKO-VFNNOXKTSA-N	289.375	4.247	0	1	CIAF	
Cc1ccccc1Oc1cccc(-c2ccc[nH]c2=O)c1	95584932	IDLAWEUXQMFBBO-UHFFFAOYSA-N	277.323	4.143	0	1	CIAF	
CCC[C@@H](CC)NC(=O)c1ccc(SC)c(C)c1	148964628	WRIRHZFPCBDJSA-CYBMUJFWSA-N	265.422	4.025	0	1	CIAF	
Cc1c(F)ccc2[nH]c(-c3ccc(Br)o3)nc12	587007902	PWSFFUCVZKFXPE-UHFFFAOYSA-N	295.111	4.033	0	1	CIAF	
Cc1nc(C)c(Cc2nc3ccc(Cl)c(C)c3[nH]2)s1	587012058	MLYKADKGKICNFU-UHFFFAOYSA-N	291.807	4.189	0	1	CIAF	
CC(C)(C)c1cccc2nc(Cc3cc(N)ccc3F)[nH]c12	587141580	VNWOWXSPYDBXOT-UHFFFAOYSA-N	297.377	4.173	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(Cl)nc3[nH]2)c1	587162723	YNPWQWKCZYLSBA-MNOVXSKESA-N	287.725	4.022	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@@H](C3CCCC3)C1)O2	587406389	GUIFDIFSZLHXPR-KUHUBIRLSA-N	299.414	4.272	0	1	CIAF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2cc(Cl)c(Cl)cc2[nH]1	587961937	HIMYLKPAKTYSGI-HTQZYQBOSA-N	297.185	4.027	0	1	CIAF	
Cc1ccc2oc(=S)n(Cc3ccccc3F)c2c1	1772617185	ZDKWZIGOGLTLDK-UHFFFAOYSA-N	273.332	4.460	0	1	CIAF	
CCC=CCC=CCCc1cc(=O)c2ccccc2[nH]1	2356627822	XTVRYXAEHPUATN-UHFFFAOYSA-N	267.372	4.373	0	1	CIAF	
CC(=O)O[C@@H](C)C(C)=C[C@@H]1C(C)=CCCC1(C)C	2356715836	TYUPZTIJMKMYHL-DZGCQCFKSA-N	250.382	4.267	0	1	CIAF	
Cc1ccc2nc(-c3ccccc3)c(Cc3ccccn3)n2c1	95568151	PPPLNYGGQYYECY-UHFFFAOYSA-N	299.377	4.296	0	3	CIAF	
N=C(/C=C/c1ccccc1Cl)NCc1ccccc1	13487828	ZTWPMZJQRDJFBM-ZHACJKMWSA-N	270.763	4.120	0	1	CIAF	
CC[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3C(=O)C[C@]12C	58561997	GYFUBKSUPUPTBD-PCOHPHRISA-N	298.426	4.454	0	1	CIAF	
Cc1ccc(Nc2nc3c(s2)Cc2ccccc2-3)nc1	66075461	AUKRRGFHVRSBGR-UHFFFAOYSA-N	279.368	4.161	0	1	CIAF	
Cc1ccc(Sc2ccc(-c3ccccn3)nn2)c(C)c1	72124555	OZFWUKSXWUKMGL-UHFFFAOYSA-N	293.395	4.307	0	1	CIAF	
CC(C)=CN1[C@@H](C)Cn2c(=S)[nH]c3cccc(c32)[C@H]1C	101677236	MWEQHXSWZIUDPO-NWDGAFQWSA-N	287.432	4.388	0	1	CIAF	
CC1(C)CC(=O)[C@H]2Sc3cc(Cl)ccc3N=C2C1	169715493	CZNNCJATYPVYTO-ZDUSSCGKSA-N	279.792	4.276	0	1	CIAF	
Fc1cc(F)c2c(c1)[C@H]1CCC[C@H]1[C@@H](c1cccnc1)N2	221770165	PVRVBIBZZNIREM-WOSRLPQWSA-N	286.325	4.410	0	1	CIAF	
CCc1oc2ccccc2c1-c1nc2c(C)ccnc2[nH]1	586903315	ITONPVMZOFKEGU-UHFFFAOYSA-N	277.327	4.242	0	1	CIAF	
CC[C@H]1OCCC[C@H]1c1nc2cc(Cl)cc(C)c2[nH]1	586908838	DLODGSONSSRSNI-DGCLKSJQSA-N	278.783	4.197	0	1	CIAF	
CCCc1cnc2cccc3c2c1-c1ccccc1C3=O	587208404	VMGBGEXEIGVUOZ-UHFFFAOYSA-N	273.335	4.399	0	1	CIAF	
CC(C)Oc1snc2cc(-c3ccsc3)cnc12	653764349	ISXUKNDTNGWYPE-UHFFFAOYSA-N	276.386	4.207	0	1	CIAF	
CCCCc1ccc(-c2ccc([C@@H](N)N=O)cc2)cc1	957756706	JIYWYJBDDWDLOS-KRWDZBQOSA-N	268.360	4.420	0	1	CIAF	
Fc1ccccc1-c1cccc2c1CC[C@@H](N1CCCC1)C2	1911579875	GSSYIKCFDYWDGD-MRXNPFEDSA-N	295.401	4.446	0	1	CIAF	
CSc1nc(-c2ccc(F)cc2)c(-c2ccncc2)n1C	13524517	JKQVSWUXZILLKH-UHFFFAOYSA-N	299.374	4.010	0	1	CIAF	
C[C@@H](N)Cc1c2ccoc2c(C(F)(F)F)c2ccoc12	13862366	HNGUQSFLBLMHFT-SSDOTTSWSA-N	283.249	4.088	0	1	CIAF	
O=C(O)CCC/C=C\C[C@H]1[C@@H](c2cccnc2)[C@H]2CC[C@@H]1C2	13892262	UZUUXEYJDKQWLL-ZQYIISRHSA-N	299.414	4.413	0	1	CIAF	
CC(C)(C)N1[C@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1	17176698	YPGGUVZHSVAUCQ-NBJLRHFZSA-N	279.383	4.093	0	1	CIAF	
c1ccc(CN[C@]23CCCC[C@H]2Cc2ccsc23)cc1	27739464	JMZBULZJXMPEJX-FUHWJXTLSA-N	283.440	4.480	0	1	CIAF	
c1ccc(-n2cc(-c3c[nH]c4ccccc34)cn2)cc1	84596628	MWCBDRJRNJHXQJ-UHFFFAOYSA-N	259.312	4.021	0	1	CIAF	
COc1ccc(C[C@H]2C=C(c3ccccc3)CCN2C)cc1	169320234	NSTBZBLDOJDDRU-IBGZPJMESA-N	293.410	4.025	0	1	CIAF	
COc1cccocnc2c3c(ccc12)OC(C)(C)C=C3	238772146	MRAYAVHSCDMFBB-UHFFFAOYSA-N	283.327	4.145	0	1	CIAF	
c1ccc(OCCCOc2ccc(-n3cccc3)cc2)cc1	473116249	WCROUCSRHKCYIS-UHFFFAOYSA-N	293.366	4.325	0	1	CIAF	
COc1cc2nc([C@@H]3Cc4ccccc4S3)[nH]c2cc1C	587042402	JHSGJRUWUKYFRQ-INIZCTEOSA-N	296.395	4.269	0	1	CIAF	
Cc1ccc(C)c2[nH]c(-c3cncc(C(F)(F)F)c3)nc12	587115357	KYSZOKIGLJDWCQ-UHFFFAOYSA-N	291.276	4.261	0	1	CIAF	
C[C@@H]1CCc2nc3cccc4c3c(c21)-c1ccccc1C4=O	587208172	QSBYZFZXJFILRR-LLVKDONJSA-N	285.346	4.496	0	1	CIAF	
Cc1c(-c2ccc3c(c2)cc(O)n3C)[nH]c2cccc(F)c12	587636132	RLVRXSMZCPLVMC-UHFFFAOYSA-N	294.329	4.480	0	1	CIAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2cccc(C(C)(C)C)c2[nH]1	587962488	JQFJTBSXLBCICK-RYUDHWBXSA-N	284.403	4.018	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2cncc(C)c2[nH]1	587967124	HLTOMXYCJVRIFV-XYOKQWHBSA-N	255.365	4.416	0	1	CIAF	
Fc1cccc2c1[C@H](C1CCCCC1)n1cncc1-2	1857617178	QATDUWMUWYMNES-INIZCTEOSA-N	256.324	4.172	0	1	CIAF	
Cc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H]3[C@H]1[C@@H]2C3(C)C	2356596316	ITXIHEUMAQMSJE-PMKSDBMWSA-N	258.361	4.001	0	1	CIAF	
CN1C=C([C@@H]2O[C@@H]3CCCC[C@H]3C3=CCCC[C@H]32)C=CC1	2356870240	XOTLHKFGRQIHRD-MANSERQUSA-N	285.431	4.056	0	1	CIAF	
CCCCn1c2cc(OC)ccc2c2ccnc(C)c21	5838680	ZTHNVHJIFDQKKE-UHFFFAOYSA-N	268.360	4.307	0	1	CIAF	in-vitro
O=C(O)c1cc2oc(-c3ccc(Cl)cc3Cl)cc2[nH]1	40834916	MGUJDUGBCUOVLD-UHFFFAOYSA-N	296.109	4.433	0	1	CIAF	
C[C@@H](Nc1cc(-c2ccc(F)cc2)ncn1)c1ccccc1	82161200	RXNAZEJIOGRYJL-CYBMUJFWSA-N	293.345	4.456	0	1	CIAF	
Cc1ccc(-c2cc(N[C@@H]3C[C@@H]4CC[C@H]3C4)ncn2)cc1	82162316	BESXBKJQBVDDMY-UKPHBRMFSA-N	279.387	4.053	0	1	CIAF	
OCCCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21	102186201	OPEALXSBJSNYAZ-VJQLEBFWSA-N	262.437	4.248	0	1	CIAF	
CC1=NC[C@H](C23C[C@H]4C[C@@H](CC(C5CCCC5)(C4)C2)C3)N1	169328280	JSHHHJTXZSWSOA-JASNYYMHSA-N	286.463	4.153	0	1	CIAF	
C[C@]12CCC=CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12	261173008	UDTLPVXKKHGQBG-KOUJMVCDSA-N	272.432	4.476	0	1	CIAF	
Cc1cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1F	586884121	NYCIXMXICFSNNN-ZVZLLHMNSA-N	284.378	4.478	0	1	CIAF	
Fc1c(Cl)cc2nc(-c3occ4c3CCC4)[nH]c2c1F	586904784	BBAGWRACUACOEF-UHFFFAOYSA-N	294.688	4.243	0	1	CIAF	
CC(=O)c1ccc2nc(-c3sc(C4CC4)nc3C)[nH]c2c1	587011203	DVOKCDYNVRROIR-UHFFFAOYSA-N	297.383	4.075	0	1	CIAF	
CC(C)(C)c1ccc2nc(/C=C\c3ccsc3)[nH]c2n1	587025308	HXYQHAZUJHGFEA-DAXSKMNVSA-N	283.400	4.487	0	1	CIAF	
Cc1ccc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c2c1	587138858	UJZDGEVXEVERKZ-UHFFFAOYSA-N	290.288	4.074	0	1	CIAF	
Cc1cc2nc(COc3ccc(F)cc3)[nH]c2cc1Cl	587168769	LUBYJSICBGVFMO-UHFFFAOYSA-N	290.725	4.243	0	1	CIAF	
Cc1cc(C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c2ccccc2n1	12870361	BRNOYXMDJHSFEV-MRRJBJDNSA-N	296.414	4.098	0	1	CIAF	
CCN(C)CCc1c(-c2ccccc2)[nH]c2ccccc12	26647918	GRZHXPBQXHUQHO-UHFFFAOYSA-N	278.399	4.329	0	1	CIAF	
CCN1CC[C@H]2C(=C(c3ccccc3)c3ccccc32)C1	28258480	FMEHUUPJIXTIRX-QGZVFWFLSA-N	275.395	4.311	0	1	CIAF	
CN(C)[C@H]1C[C@H](c2ccc(F)cc2)c2ccc(F)cc21	29481334	JOESEFFNJUCYQM-WBVHZDCISA-N	273.326	4.103	0	1	CIAF	
Clc1ccc(-c2nc(-c3ccncc3)c[nH]2)cc1Cl	45167714	ISFMNJNOMNYRBQ-UHFFFAOYSA-N	290.153	4.446	0	1	CIAF	
Clc1c2ncccc2cc2[nH]c(-c3ccoc3)nc12	137769431	JNQVXSKZBUAKGL-UHFFFAOYSA-N	269.691	4.025	0	1	CIAF	
Cc1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1	587079342	CVHMFQBSBMKNSQ-HNNXBMFYSA-N	284.746	4.201	0	1	CIAF	
CCOc1cc(-c2nc3ccc(CC)cc3[nH]2)ccc1C	587778313	LHXDUSXRXMHHGM-UHFFFAOYSA-N	280.371	4.499	0	1	CIAF	
COc1cccc(-c2nc3cccc(C(C)(C)C)c3[nH]2)c1O	587787519	WOJMXQZNBVMZKF-UHFFFAOYSA-N	296.370	4.242	0	1	CIAF	
C/C=C(\C)[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587820997	SCDSXTNQVRESKT-KCNVKSPYSA-N	298.199	4.130	0	1	CIAF	
C[C@@]12CCc3occc3[C@H]1CC[C@]13CC(=O)[C@H](CC[C@H]12)C3	1320064	DDWYTNONBBOFFA-MMSQRJJHSA-N	284.399	4.485	0	1	CIAF	
Cn1c(-c2ccccc2O)nc2c3ccccc3ccc21	27705297	FTXZPUGDRRYTBW-UHFFFAOYSA-N	274.323	4.099	0	1	CIAF	
CCCCC/C(C)=C/Cc1[nH]c(=O)c(C)c(O)c1CCC	29131025	VICBRJCQEHYYSJ-ACCUITESSA-N	291.435	4.411	0	1	CIAF	
CN1C[C@H]2CCCC[C@@]2(c2cccc3ccccc23)C1	72113759	JUHGVUXNNZSORA-VQIMIIECSA-N	265.400	4.213	0	1	CIAF	
Cc1cccc(-c2cc(NCc3ccccc3)ncn2)c1	82161977	OJBOSGBHGQNMPN-UHFFFAOYSA-N	275.355	4.064	0	1	CIAF	
c1ccc2c(c1)Nc1nc3ccccc3cc1S2	96905915	ZJENZHUPPZMFPM-UHFFFAOYSA-N	250.326	4.443	0	1	CIAF	
O=Cc1c(O)ccc2cc(-c3ccsc3)ccc12	169699693	BGPGQOUIVKYOML-UHFFFAOYSA-N	254.310	4.086	0	1	CIAF	
O[C@H](CC1CCCCC1)C[C@H]1c2ccccc2-c2cncn21	205798043	VXLCRYSJAYJVGS-QAPCUYQASA-N	296.414	4.174	0	1	CIAF	
Cc1cccc(COc2ccc3c(c2)OC(C)(C)CC3=O)c1	315168231	BLDXQUPFXNQMCC-UHFFFAOYSA-N	296.366	4.318	0	1	CIAF	
COc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1F	587210859	XLKPLWDKKQEFHI-UHFFFAOYSA-N	279.314	4.148	0	1	CIAF	
Cc1cccc2nc(-c3ccc4ccccc4c3N)[nH]c12	587253334	HZEIYTXSJUHJJL-UHFFFAOYSA-N	273.339	4.274	0	1	CIAF	
Cc1c(F)ccc2c1[C@@]1(CCCC(C)(C)C1)NCC2	962142050	DUVFULRHVGPELR-KRWDZBQOSA-N	261.384	4.075	0	1	CIAF	
CC1([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)CCC1	963094954	BSACDLHFSNGXND-GDBMZVCRSA-N	259.368	4.078	0	1	CIAF	
Cc1c(O)ccc2c(-c3cccc(Cl)c3)cc(=O)oc12	1857748303	JJKASUXGMOINMX-UHFFFAOYSA-N	286.714	4.127	0	1	CIAF	
CC[C@@]1(C)OC[C@@H](Cn2c3ccccc3c3ccccc32)O1	385609	VFEYGBMPYOIKSU-KUHUBIRLSA-N	295.382	4.336	0	3	CIAF	
CN(C)C[C@@H]1C2CCC(CC2)[C@@H]1c1cccc(Cl)c1	5689136	XAYGSYISSLIYTN-DNDXXGFKSA-N	277.839	4.421	0	1	CIAF	
Cc1ccccc1[C@@H]1CN2CCC[C@@H]2c2ccccc21	29229441	GWRZRVKIDUENPU-RBUKOAKNSA-N	263.384	4.277	0	1	CIAF	
C[C@H](Nc1cc(-c2ccc(F)cc2)ncn1)c1ccccc1	82161198	RXNAZEJIOGRYJL-ZDUSSCGKSA-N	293.345	4.456	0	1	CIAF	
CC(C)Nc1nc(NCc2ccccc2)c2ccccc2n1	169337347	ZCSQLTMELGWEIN-UHFFFAOYSA-N	292.386	4.062	0	1	CIAF	
C[C@@H]1C[C@H](CCCCCCN(C)C)N2CCCC[C@H]2C1	238787170	GHSDXPBCILTRFC-SQNIBIBYSA-N	280.500	4.152	0	1	CIAF	
Cc1cc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2cc1F	587160625	DYRYYVVVVLPEKT-CHWSQXEVSA-N	284.309	4.421	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(C)cnc2[nH]1	587950839	DJITYGAFFPRYSG-KYOSRNDESA-N	287.407	4.313	0	1	CIAF	
CC(=O)O[C@H](C=C(C)CCC=C(C)C)Cc1ccoc1	2356506768	JWQMIWVWMJJQDR-QGZVFWFLSA-N	276.376	4.447	0	1	CIAF	
CCCCCC=C[C@@H](CCc1ccc(O)cc1)OC(C)=O	2356559480	DWGYTDXXILDVRL-SFHVURJKSA-N	290.403	4.393	0	1	CIAF	
COc1cc(C(=O)O)ccc1[C@@H](C)C=CC=C(C)C	2356672135	YEIOFTMZKDEMAB-LBPRGKRZSA-N	260.333	4.019	0	1	CIAF	
Clc1cccc(CN2[CH]C=CC=C2c2ccccn2)c1	2356861873	SGZNGFUZNGVABD-UHFFFAOYSA-N	281.766	4.310	0	1	CIAF	
CN(C)CC/C(=C1/C[C@H]2CC[C@@H]1C2)c1ccccc1	1482082	YZIDXWNNAXTCQH-PWBREFGWSA-N	255.405	4.212	0	1	CIAF	in-man
COC(=O)c1cc(CC=C(C)C)c(O)c(CC=C(C)C)c1	14444486	RFCUJZRDVDYFCW-UHFFFAOYSA-N	288.387	4.196	0	1	CIAF	
Cc1cccc(C)c1NC(=N)Nc1c(C)cccc1C	26485569	GKFJJGGJSQMXIU-UHFFFAOYSA-N	267.376	4.379	0	1	CIAF	
Cn1c(-c2ccc(O)cc2)nc2c3ccccc3ccc21	27705292	CLFQBYACSGWEOG-UHFFFAOYSA-N	274.323	4.099	0	1	CIAF	
CN(C)Cc1ccccc1Oc1ccc(Cl)cc1	29129912	WYCWVUGQDBCHEF-UHFFFAOYSA-N	261.752	4.194	0	1	CIAF	
Cc1cccc(Cc2ccccc2)c1OCCCCN(C)C	29244963	FALPPGFSZUEVGS-UHFFFAOYSA-N	297.442	4.306	0	1	CIAF	
C[C@H](Nc1ncc(-c2ccccc2)n1C)c1ccc(F)cc1	29334492	OTTMOMFWJWEORE-ZDUSSCGKSA-N	295.361	4.399	0	1	CIAF	
CC/C=C(C)\C=C(/C)c1oc(OC)c(C)c(=O)c1C	40917816	LPDSVBCPAZAWDN-PNQPDEHRSA-N	262.349	4.025	0	1	CIAF	
Nc1ncnc2c1sc1cc(-c3ccccc3)ccc12	72125006	XWUJODNOEHBXOX-UHFFFAOYSA-N	277.352	4.094	0	1	CIAF	
CCCCCC[S@](=O)c1cc(O)c2ccccc2c1	169729668	LTKXPBUTVSFBMU-IBGZPJMESA-N	276.401	4.233	0	1	CIAF	
Cc1cc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2cc1F	586891632	URFJKJPLRRZVJW-IFXJQAMLSA-N	292.357	4.382	0	1	CIAF	
CCCC[C@@H](CC)[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587404245	CUHSNZJWZVOZCO-MLGOLLRUSA-N	275.392	4.127	0	1	CIAF	
CC[C@@]1(C(C)C)CC(=O)c2ccc3c(c2O1)CCCC3	587521469	FSKOUTQNLCRXLD-SFHVURJKSA-N	272.388	4.335	0	1	CIAF	
C(=C\c1cccc2ccccc12)\c1nc2cccnc2[nH]1	587968672	NRFIXGMXUIXCRD-KHPPLWFESA-N	271.323	4.282	0	1	CIAF	
CC1=C(C)C[C@@](C)([C@@H]2NCCc3c(C)ccnc32)CC1	963068707	CMCFDUAINAAMNX-MSOLQXFVSA-N	270.420	4.103	0	1	CIAF	
Cc1ccc2oc(/C=C/C=C/c3ccccn3)nc2c1	1857599995	RBHPDLWELWJXKL-YALUOGEHSA-N	262.312	4.258	0	1	CIAF	
CCCCC[C@@H](O)c1cc(C)ccc1C=CCC(=O)O	2356584145	UPEPIFABRQWHTB-MRXNPFEDSA-N	276.376	4.097	0	1	CIAF	
CC(=O)CCC=C(C)CCC=C1C[C@H](C=C(C)C)OC1=O	2356688597	FWVXVXHMEPTOAS-KRWDZBQOSA-N	290.403	4.290	0	1	CIAF	
c1ccc2c(c1)N[C@@H]1c3[nH]c4ccccc4c3CC[C@H]21	1858498	XHACXRLDOIXWAW-DYVFJYSZSA-N	260.340	4.365	0	1	CIAF	
CCOCc1c(SC)sc(SC)c1COCC	4012461	ILJDADTZYYNFCB-UHFFFAOYSA-N	292.491	4.265	0	1	CIAF	
N=C(c1cccs1)C1(N2CCCCC2)CCCCC1	6017883	REJZZKFPYQUFFT-UHFFFAOYSA-N	276.449	4.305	0	1	CIAF	
NCCc1c(-c2ccccc2)sc2ccc(F)cc12	39223372	NAOGCXFBSXLQDT-UHFFFAOYSA-N	271.360	4.209	0	1	CIAF	
Oc1cccc(-c2nccc3c2[nH]c2ccccc23)c1	53243923	FECICFUYGJYTCL-UHFFFAOYSA-N	260.296	4.089	0	1	CIAF	
Nc1ncc(-c2ccccc2)n1C1CCCCCC1	66104598	BFPVZQFVBBMNBV-UHFFFAOYSA-N	255.365	4.028	0	1	CIAF	
O=C1c2ccc(Cl)cc2-c2nccc3cccc1c23	73312733	WCPSATPCTGEOOA-UHFFFAOYSA-N	265.699	4.100	0	1	CIAF	
CCN(CC)c1cc(Oc2ccc3ccccc3c2)ncn1	82067499	IZQKPINNCKVJQE-UHFFFAOYSA-N	293.370	4.268	0	1	CIAF	
CCCC[C@H](CCn1cncn1)c1ccc(Cl)cc1	103223152	JDGGMLSXMSDAMT-CYBMUJFWSA-N	277.799	4.296	0	1	CIAF	
CCC(=O)n1ccc2cc(-c3cnccc3C)ccc21	169348889	VOJUJMYKWGTJAD-UHFFFAOYSA-N	264.328	4.062	0	1	CIAF	
COC(=O)c1cccc2nc(/C=C(/C)C3CCCCC3)[nH]c12	587969281	XRBWUCXBVULEBJ-QXMHVHEDSA-N	298.386	4.333	0	1	CIAF	
COc1ccc2c(ccn2-c2cc(C)nc3ccccc23)c1	1857552798	CUSAOCKXVLKQNP-UHFFFAOYSA-N	288.350	4.496	0	1	CIAF	
c1ccc(CCCC[N@]2C[C@@H]2c2ccccc2)cc1	1857653258	JGLPIBSNKCVJDZ-RTBURBONSA-N	251.373	4.066	0	1	CIAF	
O=C(O)Cc1ccc2c3c(cccc13)[C@H](c1ccccc1)C2	33866323	XRLCPYOJAVEXCC-SFHVURJKSA-N	288.346	4.155	0	1	CIAF	
COc1cc(/C=C\C=C\c2nc3ccccc3o2)ccc1O	38150800	XCGFAVPYODJLGG-JJCLXCMFSA-N	293.322	4.269	0	1	CIAF	
Cc1ccc2c(c1)[C@@H](Nc1nc3ccccc3[nH]1)CCC2	40393933	UEARXLWOYGSDGS-HNNXBMFYSA-N	277.371	4.361	0	1	CIAF	
COc1ccc(/C(C)=C/c2cc(OC)cc(OC)c2)cc1	40402731	SUXQEEFRVQZYOD-UKTHLTGXSA-N	284.355	4.273	0	1	CIAF	
C[C@H](N)C1(c2cccc3ccccc23)CCCCC1	66112417	UKMRWNNKRBSVIH-AWEZNQCLSA-N	253.389	4.389	0	1	CIAF	
O=c1c2c([nH]c3cc(C(F)(F)F)ccc13)CCCCCC2	72109760	LOHSFVWYARXTIS-UHFFFAOYSA-N	295.304	4.206	0	1	CIAF	
Cc1ccccc1CNCc1coc(-c2cccc(F)c2)n1	72184347	JQRVTVACTBTREE-UHFFFAOYSA-N	296.345	4.079	0	1	CIAF	
O=C1c2ccccc2-c2noc(-c3ccc(Cl)cc3)c21	103291627	BYWRMYJVGNFWOD-UHFFFAOYSA-N	281.698	4.206	0	1	CIAF	
O[C@]1(C(F)(F)F)c2ccccc2-c2cccc(Cl)c21	144680717	HKQBSXHSDAGPQX-CYBMUJFWSA-N	284.664	4.119	0	1	CIAF	
Oc1ccc2c(c1)[C@H]1CCCN(CCc3ccccc3)[C@H]2C1	169297517	XUJDEWVXHYPTFL-JXFKEZNVSA-N	293.410	4.259	0	1	CIAF	
O=N/C=C1\N(Cc2ccccc2)C=CN1c1ccccc1	210392093	NXMYVKUPFCEBFC-GHRIWEEISA-N	277.327	4.045	0	1	CIAF	
CSc1cccc(C)c1Nc1cc(C)ccc1C(=O)O	584905327	WXFNVVGSUPMXIF-UHFFFAOYSA-N	287.384	4.467	0	1	CIAF	in-vitro
CN(C)Cc1csc(-c2cc3c4c(cccc4n2)CC3)c1	587361594	WPMTVWUDZDQMHN-UHFFFAOYSA-N	294.423	4.124	0	1	CIAF	
Cc1ccc2[nH]c(-c3nc4cc(F)ccc4s3)nc2c1	1772594063	GCXACOIUGYXALY-UHFFFAOYSA-N	283.331	4.287	0	1	CIAF	
C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12	2356525565	SQGZFRITSMYKRH-JZFYCYHFSA-N	286.415	4.087	0	1	CIAF	
Oc1ccc2cc1Oc1ccc(cc1)CC[C@@H](O)CCCC2	13304308	JHRMYLCWJWLUQL-INIZCTEOSA-N	298.382	4.204	0	1	CIAF	biogenic,in-vitro
CN(C)[C@@H]1CCc2ccccc2[C@@H](c2ccccc2)C1	13557299	WUBABGHLEBDGMP-IEBWSBKVSA-N	265.400	4.085	0	1	CIAF	
COc1ccc2c(-c3ccccc3)c3c(cc2c1)C(=O)OC3	26178525	IRXGJHWQZCQAGE-UHFFFAOYSA-N	290.318	4.186	0	1	CIAF	
CCc1ccc(Nc2ncnc3[nH]c4c(c23)CCCC4)cc1	26380910	YHOGIJXDPLRSLI-UHFFFAOYSA-N	292.386	4.143	0	1	CIAF	
CCC1=Nc2ccccc2C[C@H](c2ccc(F)cc2)N1C	102190323	VZARMIYCENNWOX-QGZVFWFLSA-N	282.362	4.495	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2cccc(O)c2[nH]1	587950773	CKOOLBMEAVBIOZ-XUJVJEKNSA-N	288.391	4.315	0	1	CIAF	
CC1([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)CCC1	963094957	BSACDLHFSNGXND-ZBFHGGJFSA-N	259.368	4.078	0	1	CIAF	
O[C@@H](c1ccccc1)c1nc(/C=C/c2ccccc2)cs1	61929413	FAKLITPSXXBPDC-FLVLSHQESA-N	293.391	4.395	0	3	CIAF	
Cc1cc(SCc2cc(O)n[nH]2)c(Cl)cc1Cl	91696	FOWFHADQRPRSBA-UHFFFAOYSA-N	289.187	4.023	0	1	CIAF	
C[C@@H]1[C@H]2Cc3ccccc3[C@]1(C)CCN2Cc1ccccc1	3651359	QAAXWTHVNTVMCJ-MAODMQOUSA-N	291.438	4.411	0	1	CIAF	
COc1ccc(C2=Nc3ccccc3NC(C3CC3)=N2)cc1	6743547	NSEYEVGZOJKPKZ-UHFFFAOYSA-N	291.354	4.008	0	1	CIAF	
CCNC(=O)/C=C(C)/C=C/C[C@@H](C)CCC=C(C)C	29253123	YCICNFNZDBULGD-OJROSNHMSA-N	263.425	4.398	0	1	CIAF	
Nc1ccccc1SCc1csc(-c2cccnc2)n1	40835983	WWAZBSHFJGJWDO-UHFFFAOYSA-N	299.424	4.080	0	1	CIAF	
CCCCCC[C@H]1CN(c2ccc(F)cc2)C(=O)O1	49114172	KPYBNOBDOQKGPF-AWEZNQCLSA-N	265.328	4.121	0	1	CIAF	
CCCCCCN1CCc2c(c3cc(C)ccc3n2C)C1	71331248	RJCJNKFPOOXZRU-UHFFFAOYSA-N	284.447	4.425	0	1	CIAF	
c1ccc([C@@H]([C@H]2C[C@@H]3C[C@@H]3C2)N2CCCCC2)cc1	253867386	ZNUHCCMRLCJRTH-MHORFTMASA-N	255.405	4.260	0	1	CIAF	
CC1(C)[C@H]2C[C@H](SCc3ccccc3)[C@@](C)(O)C[C@H]21	299815994	NEDQAGMACUPKPI-IVSAIRAKSA-N	276.445	4.105	0	1	CIAF	
CCc1ccc(-c2nc3cc(C(=O)O)ccc3[nH]2)cc1CC	586879417	PIJMDMUPMSXMRA-UHFFFAOYSA-N	294.354	4.053	0	1	CIAF	
Cc1ccc(-c2nc3c(Cl)c(Cl)cnc3[nH]2)c(F)c1	587146866	YYOCGYGBKYITKI-UHFFFAOYSA-N	296.132	4.379	0	1	CIAF	
Cc1ncn(-c2c(C)[nH]c3c(C)cc(Cl)cc23)c1C	587626407	GMEVDOSBSUKFOD-UHFFFAOYSA-N	273.767	4.241	0	1	CIAF	
Cc1c(-c2ccnc(Cl)c2)[nH]c2cccc(F)c12	587634236	VOQKIXZLSVAJAQ-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
C[C@@]1(c2ccco2)NCCc2cccc(-c3ccccc3)c21	962663039	DPMFOIOGUBJKEI-FQEVSTJZSA-N	289.378	4.356	0	1	CIAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)[C@@H]2SCc1ccccc1	5963895	SGGXLJWXVZGWJG-ANQUJSFKSA-N	276.445	4.105	0	1	CIAF	
C1=C(c2cccnc2-c2ccccc2)[C@@H]2CC[C@H](CC1)N2	26674174	ULJPZVLIHRAUKR-YJBOKZPZSA-N	276.383	4.046	0	1	CIAF	
CCc1cc([S@@](=O)c2ccc(C)cc2)c(O)cc1Cl	28760275	YRXAHARUNVEDKX-LJQANCHMSA-N	294.803	4.083	0	1	CIAF	
CCCC1=NN(C(=O)OC2CCCCC2)[C@H](CCC)N=N1	40505246	QZQYIURYCPHRCK-CQSZACIVSA-N	294.399	4.463	0	1	CIAF	
C[n+]1ccccc1/C=C/c1ccc(-c2ccccc2)s1	49804063	KNPACINQHDCJOB-ZHACJKMWSA-N	278.400	4.410	0	1	CIAF	
Cc1ccccc1-c1oc2ccccc2c(=O)c1C	103214530	NAZYCPKTDSLOQZ-UHFFFAOYSA-N	250.297	4.077	0	1	CIAF	
Fc1cc(F)c2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1	586884379	PGEJSWPAOOVNKW-PRTSGDIISA-N	288.341	4.309	0	1	CIAF	
CC(=O)c1ccc2nc(/C=C/c3ccc(C)c(F)c3)[nH]c2c1	587146190	CORYEFJGTNQKNO-VMPITWQZSA-N	294.329	4.383	0	1	CIAF	
CC(=O)c1c(-c2cccnc2)[nH]c2c(C)cc(Cl)cc12	587626950	LBICFULUPKACNO-UHFFFAOYSA-N	284.746	4.394	0	1	CIAF	
COc1cccc([C@@H](C)Cc2nc3cccc(C)c3[nH]2)c1	587929706	CYYGNGIQOZDTFF-ZDUSSCGKSA-N	280.371	4.226	0	1	CIAF	
O=C(O)C[C@@H]1[C@H](C=CC=Cc2ccccc2)[C@H]2C=CC=C[C@@H]21	2356687579	SZUFNDPERRXZFL-AKHDSKFASA-N	292.378	4.335	0	1	CIAF	
Cc1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)on1	1491966	PRMXVVARMODHCK-UHFFFAOYSA-N	294.310	4.028	0	1	CIAF	
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)CCC2)cc1	13739713	AMUHOYIQEKDLJN-UHFFFAOYSA-N	298.407	4.185	0	1	CIAF	
C[C@H](N)Cc1c2ccoc2c(C(F)(F)F)c2ccoc12	13862367	HNGUQSFLBLMHFT-ZETCQYMHSA-N	283.249	4.088	0	1	CIAF	
CCSc1ccc2nc(-c3ccc(N(C)C)cc3)cn2c1	28710740	BHSMCUUQKNJNBY-UHFFFAOYSA-N	297.427	4.179	0	1	CIAF	
Cc1coc(-c2ccc3c(c2O)CCCC3(C)C)c1CO	45288917	UONBVOMYZXBERZ-UHFFFAOYSA-N	286.371	4.067	0	1	CIAF	
CC[C@@H](C)OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1	78772428	KJVVABVZXDOCQP-KGLIPLIRSA-N	262.393	4.330	0	1	CIAF	
CC(C)=CCC/C(C)=C/COc1ccc(CCO)cc1	84633465	HUEGMMWEUQMMTG-FOWTUZBSSA-N	274.404	4.293	0	1	CIAF	
CC[C@@H](Oc1ccccc1F)c1nc2ccc(F)cc2[nH]1	587156291	SRYSOMZXLPPCKG-CQSZACIVSA-N	288.297	4.371	0	1	CIAF	
Cc1ccc2c(c1)-c1nc3cccc4c3c(c1C2)CC4	587215255	KHDXBUBBJOBLSW-UHFFFAOYSA-N	257.336	4.213	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C[C@@H](C)c1ccc(C)o1)O2	587403405	HOTYHDWSUUFSJI-YPMHNXCESA-N	299.370	4.006	0	1	CIAF	
CCOc1ccccc1OCc1nc2ccc(C)c(C)c2[nH]1	587780670	XTTSCURFCWMTET-UHFFFAOYSA-N	296.370	4.157	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2ccc(C(=O)O)cc2[nH]1	587966133	AWGNLXFSJXZQKD-XFXZXTDPSA-N	284.359	4.411	0	1	CIAF	
COc1cc2c(cc1C)C=C[C@@H]1C(C)(C)C(=O)CC[C@]21C	2356630538	USPLRJUDIZISBN-VQIMIIECSA-N	284.399	4.293	0	1	CIAF	
CCC=CCC=CC[C@@H](O)C=CC=CCCCCC(=O)O	2356663875	YUVVYHALXOFCQY-QGZVFWFLSA-N	292.419	4.407	0	1	CIAF	
CCC=C[C@H](CC)C[C@]1(CC)C[C@@]2(CC)OC(=O)C[C@@H]2O1	2356680310	CUKSEWOBMWHBEW-CWLKWCNXSA-N	294.435	4.402	0	1	CIAF	
Cc1ccc(-c2ccc3[nH]cc(CCN(C)C)c3c2)s1	22997	WILOFOZUFXLLII-UHFFFAOYSA-N	284.428	4.309	0	1	CIAF	
Oc1ccc(CCCNCCCCCc2ccccc2)cc1	13780998	HCVJFVZXTLAHRT-UHFFFAOYSA-N	297.442	4.327	0	1	CIAF	in-vivo
CCCCN(CCCC)[C@@H]1C[C@@H]1c1cccc(O)c1	28108570	PDBZVLNUNOGADS-IAGOWNOFSA-N	261.409	4.150	0	1	CIAF	
Cc1ccc(F)c(Oc2ccccc2C2CCNCC2)c1	45320291	QPPDVPUFQFPJKK-UHFFFAOYSA-N	285.362	4.393	0	1	CIAF	in-vivo
Oc1cccc(CCC2=NO[C@@H](CCc3ccccc3)C2)c1	49069379	YBWOPPZMWRKCDH-IBGZPJMESA-N	295.382	4.103	0	1	CIAF	
Cc1[nH]nc2c1N=C(c1ccccc1F)c1ccccc1N2	64549517	JWYXJDKUBNYUOI-UHFFFAOYSA-N	292.317	4.083	0	1	CIAF	
CCCCCC[C@H]1c2nc(N)nc3c2[C@@H](CC3)C[C@H]1C	238787321	SJIJEEMIIPTZPK-FRRDWIJNSA-N	273.424	4.182	0	1	CIAF	
COc1cc(C[C@@H](C)[C@@H](C)Cc2ccccc2)ccc1O	473151240	OMABVLYCALWNNC-LSDHHAIUSA-N	284.399	4.458	0	1	CIAF	
O=C1CCC[C@@H](c2nc3cccc(C(F)(F)F)c3[nH]2)CC1	586884664	RQYJPWBBSFBCGX-SECBINFHSA-N	296.292	4.199	0	1	CIAF	
Fc1ccc2c(c1F)Cc1c-2nc2cccc3c2c1CC3	587213421	RHAXSJTZLBCATP-UHFFFAOYSA-N	279.289	4.183	0	1	CIAF	
Fc1ccccc1[C@@H]1Cc2nc3cccc4c3c(c21)CC4	587213435	RUSONBCPTFDQCO-AWEZNQCLSA-N	275.326	4.161	0	1	CIAF	
CCC[C@]1(CC(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587443034	NXCSCFRDLOUZAM-RDTXWAMCSA-N	288.387	4.028	0	1	CIAF	
CC(=O)Oc1cc(O)c(C)cc1[C@]1(C)CCCC1(C)C	2356395149	MRRFVFQYCTXSSZ-KRWDZBQOSA-N	276.376	4.094	0	1	CIAF	
COC(=O)c1c(-c2ccccc2OC)sc2ccccc12	36388664	HRFJAQPXJVTSIQ-UHFFFAOYSA-N	298.363	4.364	0	3	CIAF	
CC(C)=CC[C@]12Cc3ccc(O)cc3[C@H]([C@@H]1C)[C@@H](C)CN2	5941740	GKRHGVFQRKXOAH-LSOMNZGLSA-N	285.431	4.002	0	1	CIAF	
O=c1oc2ccccc2c(O)c1[C@@H](c1ccccc1)C1CC1	13743238	ZOYPQZASFVMBOQ-INIZCTEOSA-N	292.334	4.041	0	1	CIAF	
CC(C)=CCc1c(O)ccc2[nH]c3ccc(C=O)cc3c12	14489243	GCNGRDPCOLMSIC-UHFFFAOYSA-N	279.339	4.348	0	1	CIAF	
Cc1cc(Cl)cc(Nc2c(N)oc3cnccc23)c1	222994037	NYYATWIPQJMHAQ-UHFFFAOYSA-N	273.723	4.115	0	1	CIAF	
CC(=O)O[C@@H]1[C@H]2[C@H](C(C)C)CC[C@]3(C)[C@H]2CC[C@]13C	238745155	PGUZTNNGUYXANF-OVYBAWALSA-N	264.409	4.037	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3c(C)oc4c3C(=O)CCC4)nc2c1	586902593	CPXYKXUNVLWKBE-UHFFFAOYSA-N	294.354	4.267	0	1	CIAF	
Fc1ccc(S)cc1-c1nc2ccc(Cl)cc2[nH]1	587141376	QVEIUDYOSAXSBL-UHFFFAOYSA-N	278.739	4.311	0	1	CIAF	
Cc1ccc(OCc2nc3ccc(OC(C)C)cc3[nH]2)cc1	587565314	AGAHDZJJPBAYAH-UHFFFAOYSA-N	296.370	4.238	0	1	CIAF	
CC(C)=C[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587820086	OPTJBIPJCISTED-CABZTGNLSA-N	298.199	4.130	0	1	CIAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2cccc(F)c2[nH]1	587929145	GIUUBTBUUYXEFW-XIKOKIGWSA-N	296.345	4.156	0	1	CIAF	
COC(=O)c1cccc2nc(/C=C(/C)CCC=C(C)C)[nH]c12	587968535	RPLJHLMRUBHEPD-QBFSEMIESA-N	298.386	4.499	0	1	CIAF	
CCCC[C@H](CC)COc1ccccc1-c1cnn[nH]1	1857761641	OREUBNUWZDBPBB-ZDUSSCGKSA-N	273.380	4.067	0	1	CIAF	
CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2CO[C@H](O)[C@H]12	2356415042	YDZSKTWMPFQAFE-JYYRGQEPSA-N	290.447	4.450	0	1	CIAF	
Cc1ccc(-c2cc(-c3ccccc3C)[nH]n2)c(O)c1	13126658	PMDHWVIOORBBDI-UHFFFAOYSA-N	264.328	4.066	0	1	CIAF	
CC/C=C\C/C=C\C/C=C\C/C=C\CC[C@@H](O)[C@H](C)N	13356004	YNNQTVPKSXTDCK-SABUVIKOSA-N	277.452	4.280	0	1	CIAF	in-vitro
CNc1ccc(-c2nc3c4ccccc4ccc3n2C)cc1	27704730	GPOKYIOVVLAVGE-UHFFFAOYSA-N	287.366	4.435	0	1	CIAF	
Cc1cccc(N(C)c2cc(Cl)[nH]c(=S)n2)c1C	29346326	UVAAWLCMKUVIQW-UHFFFAOYSA-N	279.796	4.177	0	1	CIAF	
c1ccc([C@H]2CC(c3ccccn3)=NN2c2ccccc2)cc1	33977309	BEUBIHGFPBGDRO-HXUWFJFHSA-N	299.377	4.437	0	1	CIAF	
C[C@@H](N)Cc1ccc2cc(OCc3ccccc3)ccc2c1	40847820	KDDLNYYBHKHYRE-OAHLLOKOSA-N	291.394	4.309	0	1	CIAF	in-vivo
Cc1cccc(C)c1CNc1nccn2c(C)c(C)cc12	49033993	QWOUZMOGMXMQHZ-UHFFFAOYSA-N	279.387	4.180	0	1	CIAF	
CC(C)(C)C(=O)N1CC[C@@H]2C[C@H]1c1cc(Cl)ccc12	61942363	HNYSZODKFBNQGQ-YGRLFVJLSA-N	277.795	4.147	0	1	CIAF	
COc1cc(F)c(-c2ccc3c(O)cccc3c2)cc1F	73196545	NBJUQVOJBBETLI-UHFFFAOYSA-N	286.277	4.499	0	1	CIAF	
CC(C)=CCC/C(C)=C/COc1ccc(C(=O)O)cc1	84154280	RMDHZUUXNBGDEM-SDNWHVSQSA-N	274.360	4.456	0	1	CIAF	biogenic,in-vitro
COc1cc(NCc2ccsc2)ccc1-c1cnco1	96935297	JENAJWFQCQWOAT-UHFFFAOYSA-N	286.356	4.024	0	1	CIAF	
O/C(=C\c1nc2ccccc2nc1O)c1ccc(Cl)cc1	103521669	LXIKSDOHPQEGMN-DHDCSXOGSA-N	298.729	4.045	0	1	CIAF	
N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(Cl)cc12	145031876	BACUCWJTACXWGE-WUXMJOGZSA-N	279.730	4.280	0	1	CIAF	
CCc1ccc(-c2nc3nccc(C)c3[nH]2)cc1CC	586878207	AIYBSLSVXBZGMO-UHFFFAOYSA-N	265.360	4.058	0	1	CIAF	
Cc1cc(C)c2[nH]c(CNc3ccccc3Cl)nc2c1	587062327	RKIPUECFSXOFGG-UHFFFAOYSA-N	285.778	4.445	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@]1(CCC(C)(C)C1)CC2=O	587487096	ZEHXYAAJTNTCRC-SFHVURJKSA-N	288.387	4.259	0	1	CIAF	
NCc1ccc(-c2ccccc2Cn2cccc2)c(Cl)c1	1857757473	IWSVITOKECFNPD-UHFFFAOYSA-N	296.801	4.316	0	1	CIAF	
CC(C)=CCCC(C)=CC[C@]12CC(=O)CC[C@H]1OC(=O)C2	2356347848	ZTEFEBRJCHCJNM-SJLPKXTDSA-N	290.403	4.124	0	1	CIAF	
CC1(C)OC(=O)c2cccc(Sc3ccccc3)c2O1	2356427703	KLAFICXHZAHAGT-UHFFFAOYSA-N	286.352	4.123	0	1	CIAF	
CC(=O)O[C@@H]1CC[C@@](C)([C@@H]2CC=C(C)CC2)OC1(C)C	2356606465	QWSCZGKEUAMOLU-INMHGKMJSA-N	280.408	4.012	0	1	CIAF	
CCC=C(C)C=C(C)c1oc(OC)c(C)c(=O)c1C	2356630963	LPDSVBCPAZAWDN-UHFFFAOYSA-N	262.349	4.025	0	1	CIAF	
O=c1oc(C=CC=Cc2ccccc2)cc2cccc(O)c12	2356714728	IFFMOWIJJAFQJN-UHFFFAOYSA-N	290.318	4.225	0	1	CIAF	
c1ccc2c(c1)c1ccccc1n2C1CCOCC1	209757624	XOZFQEBCKXFJGN-UHFFFAOYSA-N	251.329	4.146	0	3	CIAF	
Clc1ccc(C2=NN[C@H](c3cccc(Cl)c3)C2)cc1	6534911	TUKNSEQIGURXQP-HNNXBMFYSA-N	291.181	4.432	0	1	CIAF	
Oc1ccc(CC[C@@H](O)CC/C=C/c2ccccc2)cc1	15112779	PXPIJNMPDAFWSF-PYJQOMOHSA-N	282.383	4.179	0	1	CIAF	endogenous,in-man
CCCCc1nc(NCc2ccccc2)c2occc2n1	29212032	GIMDZHAMYKXGMJ-UHFFFAOYSA-N	281.359	4.178	0	1	CIAF	
COc1cccc2onc(NCC(C)(C)c3ccccc3)c12	34948054	FRLKYVJLDPLCNR-UHFFFAOYSA-N	296.370	4.226	0	1	CIAF	
COc1ccc(-c2ccc3c(O)cccc3c2)cc1	66259534	GSLWCINYSKKXFR-UHFFFAOYSA-N	250.297	4.221	0	1	CIAF	
c1ccc2cc(-c3[nH]ncc3-c3ccncc3)ccc2c1	71294690	GLFSGNWAZDGYBV-UHFFFAOYSA-N	271.323	4.292	0	1	CIAF	
Cc1cc(C)c2[nH]c(CCCCc3cccc(O)c3)nc2c1	586896256	MYIVPCSXYVDUNG-UHFFFAOYSA-N	294.398	4.451	0	1	CIAF	
CCC[C@H](O)C=CC=CCCCCCCCC(=O)O	2356543205	MMCGXPYQSCQHMN-HNNXBMFYSA-N	268.397	4.075	0	1	CIAF	
CCC=CC[C@H](O)C=CC=CCC=CCCCCC(=O)O	2356660515	NGBYXHBSPUAWMR-KRWDZBQOSA-N	292.419	4.407	0	1	CIAF	
O=C1c2ccc(O)cc2CC[C@H]1Cc1ccc(Cl)cc1	34031461	JCOYTQVRPVQAJG-ZDUSSCGKSA-N	286.758	4.033	0	1	CIAF	
COc1ccc2c(c1)CCc1sc(Nc3ccco3)nc1-2	84703597	BQLPCHIBUFGDJU-UHFFFAOYSA-N	298.367	4.254	0	1	CIAF	
CCCOCCCOc1ccc(CC(C)(C)C)cc1	103184813	YFVCPZNXOVONEK-UHFFFAOYSA-N	264.409	4.471	0	1	CIAF	
CC[C@H]1N(C)[C@@H](C)CC1(c1ccccc1)c1ccccc1	116673083	RODQCWPQPPLNGP-QFBILLFUSA-N	279.427	4.475	0	1	CIAF	
C[C@H](CCc1ccc2c(c1)-c1ccccc1CC2)CC(=O)O	169321030	LWHYQVFAHZASJH-CQSZACIVSA-N	294.394	4.496	0	1	CIAF	
Cc1ccc2nc(CCCCc3cccc(O)c3)[nH]c2c1C	586896756	XDJPMRCCCBIMFB-UHFFFAOYSA-N	294.398	4.451	0	1	CIAF	
COc1cccc2nc(/C=C/c3ccc(C)c(F)c3)[nH]c12	587146864	YWNGIANOWGGCRH-CMDGGOBGSA-N	282.318	4.189	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3ccc(F)c(F)c3[nH]2)c1	587161086	JSOLFMADYNATHC-MNOVXSKESA-N	288.272	4.251	0	1	CIAF	
CCCc1c(C(F)(F)F)nc2cccc3c2c1CC3	587210179	IJGOCMCJFALGTG-UHFFFAOYSA-N	265.278	4.305	0	1	CIAF	
c1ccc2c(c1)CCCC[C@@H]2n1cc(-c2ccsc2)nn1	1857544951	MUNVSUGVRALNHZ-KRWDZBQOSA-N	295.411	4.322	0	1	CIAF	
Oc1ccc(/C=C/C=C/C=C/c2ccc(O)cc2)cc1	13686478	FXGYAFMJWIVHGO-CRQXNEITSA-N	264.324	4.381	0	1	CIAF	in-vivo
COC(=O)C1=C(c2ccc(Cl)cc2Cl)[C@@H]2CC[C@H]1C2	28825716	FTHIFOZLTXZJMC-BDAKNGLRSA-N	297.181	4.350	0	1	CIAF	
CC(C)CCC[C@@H](C)CCC[C@H](C)N1CCC(O)CC1	36351362	QKMDKOSXSYBOJC-SJORKVTESA-N	283.500	4.464	0	1	CIAF	
Cc1cccc2c1Nc1c(c[n+](C)c3ccccc13)S2	39026823	RXHBYTGEAQRRKO-UHFFFAOYSA-O	279.388	4.181	0	1	CIAF	
CCCCc1ccc(-c2nc(CNCCC)co2)cc1	72180904	SYMZBRXFHCZEOS-UHFFFAOYSA-N	272.392	4.184	0	1	CIAF	
c1ccc2c(-c3ccc(Cn4ccnc4)cn3)csc2c1	84618239	JJCFTOXECCZMEX-UHFFFAOYSA-N	291.379	4.208	0	1	CIAF	
CC(=O)OC1[C@]2(C)CCC[C@]1(C)[C@@H]1CC(C)(C)C[C@H]12	100781962	UMESJHMLICGCDG-BQGCOEIASA-N	264.409	4.181	0	1	CIAF	endogenous,in-man
CC(C)=CC[C@]12Cc3ccc(O)cc3[C@@H]([C@H](C)CN1)[C@@H]2C	102956803	GKRHGVFQRKXOAH-SPLQCWDRSA-N	285.431	4.002	0	1	CIAF	
CCC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@H]1c1ccc(C(C)C)cc1)N2	253635746	CANHDSFHJWZGEY-BMFAXAFESA-N	285.431	4.013	0	1	CIAF	
Cc1ccc([C@@H](C)[C@@H](O)c2nc3cccc(C)c3[nH]2)cc1	586886652	FZQJBKRYFLIFOD-CXAGYDPISA-N	280.371	4.017	0	1	CIAF	
Cc1nc(C2CC2)sc1-c1nc2c(C)ccc(C)c2[nH]1	587011446	GNKRLPYGNPDPIN-UHFFFAOYSA-N	283.400	4.489	0	1	CIAF	
Cc1ccc(-c2cc3c4c(cccc4n2)CC3)c(F)c1	587210839	XALZBQRTQBKWRJ-UHFFFAOYSA-N	263.315	4.448	0	1	CIAF	
CC(C)=CCC[C@@]1(C)CC(=O)c2cc(C)cc(N)c2O1	587403993	SODBEHPFKLBLEU-KRWDZBQOSA-N	273.376	4.048	0	1	CIAF	
Cn1cc(CCNCc2ccc(Cl)cc2)c2ccccc21	653721486	MTDSRVASSPWRFV-UHFFFAOYSA-N	298.817	4.164	0	1	CIAF	
Cc1cccc([C@H]2c3c(F)cccc3C[C@H]3CCCN23)c1	963108492	PFLZCOFVCQTVGG-APWZRJJASA-N	281.374	4.244	0	1	CIAF	
CCCn1cc(CN2CCCCC2)c2ccccc21	1772632326	DBRHEXVVCIRPAG-UHFFFAOYSA-N	256.393	4.037	0	1	CIAF	
Cc1cc(/C=C/c2cc(C)c(O)c(C(C)(C)C)c2)on1	13820000	UNFRDNMAKVCICR-VOTSOKGWSA-N	271.360	4.465	0	1	CIAF	
Oc1ccc2c(c1)CCNc1cc(Cl)cc(Cl)c1O2	26386448	WNGYUKYAJZCBQO-UHFFFAOYSA-N	296.153	4.459	0	1	CIAF	
Cc1ccc([C@H]2SC3(CCNCC3)c3ccccc32)cc1	27874489	NNFMJZDXXFYXHG-GOSISDBHSA-N	295.451	4.410	0	1	CIAF	
C/C=C\c1cc(O)cc2nc(-c3ccc(O)cc3F)oc12	28395140	WNVKLBDWFKKZGT-IHWYPQMZSA-N	285.274	4.078	0	1	CIAF	
O=C(O)Cc1ccccc1Oc1c(Cl)cccc1Cl	28766184	JVQZTPJRGAUYCJ-UHFFFAOYSA-N	297.137	4.413	0	1	CIAF	
CNc1ccc(-c2nc3ccccc3s2)cc1C	35273891	IRMYTMBOMQBBIW-UHFFFAOYSA-N	254.358	4.313	0	1	CIAF	
Cc1ccc([C@H](C)NCc2ccc(O)c3ncccc23)cc1	40918389	LTQWZZADQBIYQT-AWEZNQCLSA-N	292.382	4.100	0	1	CIAF	
Clc1ccc([C@@H]2ON=C(c3ccccc3Cl)O2)cc1	45496761	MOMOSYWCDUHZTO-AWEZNQCLSA-N	294.137	4.401	0	1	CIAF	
CCN(CC)CC(=O)Oc1c(C(C)C)cccc1C(C)C	53294299	WWAHBRITKDVAEE-UHFFFAOYSA-N	291.435	4.181	0	1	CIAF	
CC(C)(C)[C@H]1CC(=O)C[C@H](C(C)(C)C)N1C(C)(C)C	103221691	WQMIHDHXRLMSIL-ZIAGYGMSSA-N	267.457	4.279	0	1	CIAF	
CC(C)=CCC/C(C)=C\CNC(=O)NC1CCCCC1	299818626	BLANVSRTMZZAIG-QINSGFPZSA-N	278.440	4.311	0	1	CIAF	
Cc1cccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c12	586890494	QCJWPEFWLYDEEJ-HNAYVOBHSA-N	274.367	4.243	0	1	CIAF	
Cc1cnc2[nH]c(-c3cccc(F)c3C(F)(F)F)nc2c1	587098032	OYZMABBZKCYQRH-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@H]3CC[C@]1(C)C3(C)C)O2	587407530	KAUIDPYFIFFKIB-QQGDVQBRSA-N	299.414	4.127	0	1	CIAF	
Fc1ccc2[nH]c(C(F)(F)F)c(S)c2c1Cl	587629554	BHWNUJGXLFTCTN-UHFFFAOYSA-N	269.650	4.268	0	1	CIAF	
CC[C@@H]1OC(=O)[C@H]1CCCc1ccc2ccccc2c1	1857535190	MTJAPOMNTIENFT-IRXDYDNUSA-N	268.356	4.114	0	1	CIAF	
CCC(=Cc1cccc(OC)c1OC)c1ccncc1	2356316348	YXWFEYDSRHCXBA-UHFFFAOYSA-N	269.344	4.049	0	1	CIAF	
CC(=O)OCC=CC=CC=CCCCCCc1cccnc1	2356560550	UPHLXKFOTYBZRJ-UHFFFAOYSA-N	299.414	4.416	0	1	CIAF	
CN1CCC([C@H](Oc2ccc(F)cc2)c2ccccc2)CC1	13531026	BQIQAOQZVFSJSL-LJQANCHMSA-N	299.389	4.288	0	1	CIAF	
c1ccc(-c2nc(Nc3cccnc3)c3ccccc3n2)cc1	13743189	UISKCWFWWUHOOP-UHFFFAOYSA-N	298.349	4.435	0	1	CIAF	
c1nc(CCNc2ccc(C3CCCCC3)cc2)c[nH]1	49088040	GEYDSVZUDGXVCV-UHFFFAOYSA-N	269.392	4.112	0	1	CIAF	in-vivo
O=C(Nc1cccc(-c2ccc(O)cc2)c1)c1ccccc1	66104714	PAFAOTMVNKTZMQ-UHFFFAOYSA-N	289.334	4.312	0	1	CIAF	
Cc1ccccc1-c1nc(Cn2ccnc2C(C)C)co1	72181948	FJKOOUQYWJWDIB-UHFFFAOYSA-N	281.359	4.018	0	1	CIAF	
c1ccc2sc(-c3ccc(Cn4ccnc4)cn3)cc2c1	84618236	XDFGFMSHVHUFHW-UHFFFAOYSA-N	291.379	4.208	0	1	CIAF	
CC(=O)OC[C@@]12CC[C@@H](C)[C@@]13CCC[C@@]3(C)C=C2C	238740946	AOZWTIBLVKGJGN-VJUNAUMWSA-N	262.393	4.102	0	1	CIAF	
CCc1ccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1	587079941	IVGHIRDBBCYZLU-MRXNPFEDSA-N	298.773	4.455	0	1	CIAF	
Cc1ccc2c3c(c4c(nc13)C[C@H]4C)-c1ccccc1C2=O	587102293	ZYPFVYMKFKBBMB-LLVKDONJSA-N	285.346	4.414	0	1	CIAF	
Cc1cccc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c12	587169568	ZLAXYIYLUSHVED-NSHDSACASA-N	270.307	4.150	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@]1(CCC[C@H](C)C1)CC2=O	587483536	QTIVKWJKUZQRGD-SGTLLEGYSA-N	288.387	4.259	0	1	CIAF	
O=C(c1c(C(F)F)[nH]c2ccc(F)c(Cl)c12)C(F)F	587629820	JEVLFRCPVOGNFV-UHFFFAOYSA-N	297.610	4.346	0	1	CIAF	
Oc1nc(-c2ccccc2)c2ccc(-c3ccncc3)cc2n1	1772637321	NPFPQRVJMLEIFY-UHFFFAOYSA-N	299.333	4.064	0	1	CIAF	
Oc1cccc(-c2n[nH]c3ccc(-c4ccoc4)cc23)c1	1857616675	HVXIVPXSNLQRAE-UHFFFAOYSA-N	276.295	4.196	0	1	CIAF	
CC[C@]1(C)OC[C@H](Cn2c3ccccc3c3ccccc32)O1	385610	VFEYGBMPYOIKSU-IFXJQAMLSA-N	295.382	4.336	0	3	CIAF	
O=C(O)COc1ccc(Cl)cc1C1CCCCCC1	13986067	JEPDINCGXLHLDF-UHFFFAOYSA-N	282.767	4.241	0	1	CIAF	in-vivo
COC(=O)/C=C(\C)CCC1=C(C)CCCC1(C)C	14609767	YYOASTPQEZXFMR-VAWYXSNFSA-N	250.382	4.413	0	1	CIAF	
CN1CCc2ccccc2Oc2c(Cl)cccc21	26386441	ZSOPCDSEBFXTOA-UHFFFAOYSA-N	259.736	4.125	0	1	CIAF	
CSc1ccc(/C=C2\OC(=O)c3ccccc32)cc1	28462297	AAIXFCYNLDGODK-GDNBJRDFSA-N	268.337	4.077	0	1	CIAF	
Fc1ccc(C[C@H]2CC(CCc3ccccc3)=NO2)cc1	40940585	CAGVOSLVFJBURH-SFHVURJKSA-N	283.346	4.146	0	1	CIAF	
CC[C@@H](C)CNc1cc(-c2cc(C)ccc2C)ncn1	82160536	ASUJKVXIYQLEGH-GFCCVEGCSA-N	269.392	4.218	0	1	CIAF	
COc1ccccc1Cc1cc2c(C)ccc(C)c2oc1=O	96270886	VTNSBOAHAFEBKI-UHFFFAOYSA-N	294.350	4.009	0	1	CIAF	
c1ccc(C2=Nc3ccccc3N=C(N3CCCC3)C2)cc1	169324577	FYFBACQSPBWPHO-UHFFFAOYSA-N	289.382	4.337	0	1	CIAF	
O=Cc1cccc(Oc2cccc(Cl)c2)c1F	169329362	RMLFCEIRJSNREV-UHFFFAOYSA-N	250.656	4.084	0	1	CIAF	
Cc1nn(-c2ccc(Cl)cc2Cl)c2c1C(=O)CCC2	299832557	PTLGLJSTYKQNEY-UHFFFAOYSA-N	295.169	4.007	0	1	CIAF	
Cc1ccc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2c1C	586880423	QEPBDSAVJNEVNA-NTMALXAHSA-N	292.338	4.048	0	1	CIAF	
Clc1nccc2nc(CCc3cc4ccccc4o3)[nH]c12	586904617	ZKFFVMBVDIYGRN-UHFFFAOYSA-N	297.745	4.143	0	1	CIAF	
C[C@H]1CCO[C@H](c2nc3cc4ccccc4cc3[nH]2)C1	586917872	XCRQZWSCDRIYAB-ZBEGNZNMSA-N	266.344	4.204	0	1	CIAF	
C[C@H]1CCO[C@H](c2nc3cccc(C(F)(F)F)c3[nH]2)C1	586917886	XTIWSDUMQGWMNZ-KWQFWETISA-N	284.281	4.069	0	1	CIAF	
Cc1ccc(C)c2[nH]c(-c3csc([C@@H]4CCCO4)n3)nc12	587016407	LDKQUMQIUDYLCK-LBPRGKRZSA-N	299.399	4.155	0	1	CIAF	
Fc1ccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1	587079840	HPXHZPDARWNNIM-CQSZACIVSA-N	288.709	4.032	0	1	CIAF	
CC(C)[C@H]1CCCc2c1nc1cccc3c1c2CC3	587213524	JRCPVZPOTHKIRI-CYBMUJFWSA-N	251.373	4.409	0	1	CIAF	
CC(C)=CCC/C(C)=C/C[C@]1(C)C(=O)S[C@@H](C)C1=O	3591950	VZRCGYDBODLBCW-IKRZEOFISA-N	280.433	4.307	0	1	CIAF	
Cc1cc(NC(=O)Nc2ccc3sccc3c2)sn1	13740544	MMRUDKCMAGXDNT-UHFFFAOYSA-N	289.385	4.310	0	1	CIAF	
C=Cc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3	13757614	YMOFDQWTDIMQMZ-QGZVFWFLSA-N	261.368	4.082	0	1	CIAF	
Cc1cccn2c(CSCc3ccccc3)cnc12	26721506	BRIPMWWGSQBQEO-UHFFFAOYSA-N	268.385	4.076	0	1	CIAF	
O=c1cc(-c2ccc3ccccc3c2)[nH]c2ccccc12	38860935	FHSJPEFFQXUFCB-UHFFFAOYSA-N	271.319	4.348	0	1	CIAF	
CC(=O)CC/C=C(\C)C[C@@H]1C=C(CCC=C(C)C)C(=O)O1	66112874	HPYAKDUQYJHSJJ-LEHPZIBWSA-N	290.403	4.290	0	1	CIAF	
CC[C@@H](C)Nc1cc(Oc2ccccc2Cl)ncn1	82067589	OSIORJJRHOURRK-SNVBAGLBSA-N	277.755	4.133	0	1	CIAF	
CNC[C@@H]1[C@@H](c2ccc3ccccc3c2)[C@@H]2CC[C@@H]1C2	100874437	PORDAYLSLHLTRQ-YSHGAJCASA-N	265.400	4.189	0	1	CIAF	
CCCCCCN1C(=O)CSc2cc(Cl)ccc21	103213495	KPJGGUJYXQEGRT-UHFFFAOYSA-N	283.824	4.359	0	1	CIAF	
CC[C@H](CC(C)C)NC(=O)c1cc2cc(C)ccc2o1	114428506	DONPQHNCAGUVIZ-CQSZACIVSA-N	273.376	4.296	0	1	CIAF	
CC1(C)C[C@H](c2cccs2)c2ccc(O)cc2O1	144685837	KPPOOSMPPZFJOZ-LBPRGKRZSA-N	260.358	4.147	0	1	CIAF	
O=C(Nc1cc2ccc(C3CCCC3)cc2cn1)C1CC1	169699934	XMKWAPBKVWWZEZ-UHFFFAOYSA-N	280.371	4.241	0	1	CIAF	
Nc1oc2cnccc2c1Nc1cccc(C2CC2)c1	222962121	PLUTUNGOEFOMKE-UHFFFAOYSA-N	265.316	4.031	0	1	CIAF	
c1cc2c(c(-c3cc4c5c(cccc5n3)CC4)c1)CCC2	587213484	JCAMPJQWFSRBTL-UHFFFAOYSA-N	271.363	4.489	0	1	CIAF	
CCOc1cc(-c2nc3cc(C)cc(F)c3[nH]2)ccc1C	587779267	ZTZCOFWFOYVLDU-UHFFFAOYSA-N	284.334	4.385	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2ccc([C@H](N)N=O)cc2[nH]1	587968212	QAKHTYUMFOBSDX-XLNAKTSKSA-N	298.390	4.436	0	1	CIAF	
COc1c(C(C)C)ccc2c1CC[C@H]1[C@@H](O)CCC[C@]21C	1772587597	JMLHAMFPUOXLQS-JENIJYKNSA-N	288.431	4.184	0	1	CIAF	
CC(=O)N1CCO[C@H]1C(C)(C)CC=C(C)CCC=C(C)C	1857618759	KSTUEKRRVXUVIG-KRWDZBQOSA-N	293.451	4.300	0	1	CIAF	
CC1=Cc2c([nH]c3ccccc23)[C@@H]2C=C[C@@H](C)O[C@H]12	2356677847	KZHPTHJMLQEMSH-BTJLNZGRSA-N	251.329	4.012	0	1	CIAF	
CC(C)(C)[C@@H]1CCC(=O)N2CCC[C@]2(c2ccccc2)C1	95567249	YYCFJYMOSHMWKP-VQIMIIECSA-N	285.431	4.351	0	3	CIAF	
Cc1cccc2c3c([nH]c12)CCN(Cc1ccccc1)C3	2457677	CJDVVDYOGOMENY-UHFFFAOYSA-N	276.383	4.035	0	1	CIAF	
CSc1nc(Nc2ccc(C)c(C)c2)c2cccnc2n1	27649533	YAKLUPIXHROCEO-UHFFFAOYSA-N	296.399	4.107	0	1	CIAF	
C[C@@H](c1ccc(-c2ccsc2)cc1)n1ccnc1	29131154	CPEUHVZSVWFLMC-LBPRGKRZSA-N	254.358	4.221	0	1	CIAF	in-vivo
CCCC[C@](O)(c1ccc(OC(C)C)cc1)c1cccnc1	72103893	XXKFEUAFLNYJAG-IBGZPJMESA-N	299.414	4.295	0	1	CIAF	
C[C@H]1c2c([nH]c3ccc(Cl)cc23)C[C@H]2CCN(C)C[C@@H]21	73158137	HSELXWOXZVCNKH-JTNHKYCSSA-N	288.822	4.049	0	1	CIAF	
CC1(C)C[C@H](O)C[C@](C)(CNc2cccc(Cl)c2)C1	84614686	WTDXFTLMNUGNJE-HOCLYGCPSA-N	281.827	4.329	0	1	CIAF	
CC1=C[C@H]2Cc3nc4oc(C)c(C)c4c(N)c3[C@H](C1)C2	100092900	DWHARBCKHSTAMC-VXGBXAGGSA-N	268.360	4.023	0	1	CIAF	
O=c1cc(/C=C/c2ccc(F)c(F)c2)oc2ccccc12	103171678	ZWMUSZUESIZRCZ-FNORWQNLSA-N	284.261	4.242	0	1	CIAF	
Oc1ccc(/C=C/c2nc3cc(Cl)ccc3[nH]2)cc1	103209868	OKFVCJIJYWSOQS-FPYGCLRLSA-N	270.719	4.092	0	1	CIAF	
CCC[C@@]1(CC(C)C)CC(=O)c2cc(C)cc(N)c2O1	587402148	ACEQARBMGKZXGJ-QGZVFWFLSA-N	275.392	4.127	0	1	CIAF	
CCCC[C@H]1CCC[C@]12CC(=O)c1cc(C)cc(N)c1O2	587405841	NNIWSSOGTZZUND-UGSOOPFHSA-N	287.403	4.272	0	1	CIAF	
CC(=O)c1c(C(F)F)[nH]c2ccc(F)c(Cl)c12	587629317	KHJKPCAASKGFJR-UHFFFAOYSA-N	261.630	4.101	0	1	CIAF	
CC[C@H](C)C=C(C)C=C[C@H]1Cc2cccc(O)c2C(=O)O1	2356324298	IMZOZXSIXWLYOO-WFASDCNBSA-N	286.371	4.022	0	1	CIAF	
CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)[C@]2(C)CCC=C(C)C	2356462869	HRFOLYMTTOKYPM-YYIAUSFCSA-N	264.409	4.491	0	1	CIAF	
CCCCCC=CCC=C[C@@H](O)CC[C@@H]1CCCC(=O)O1	2356555442	VLPHJTSSBQZBFD-SJORKVTESA-N	294.435	4.306	0	1	CIAF	
CCC[C@]1(CC)Oc2ccccc2-n2cccc2C1=O	5839162	RLQYCJQUQPOWFE-KRWDZBQOSA-N	269.344	4.001	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3ccccc3[nH]2)c1F	587152471	OEPSTUKQONDHFV-QWRGUYRKSA-N	270.282	4.112	0	1	CIAF	
Clc1ccc2c(n1)-c1nc3cccc4c3c(c1CC2)CC4	587209668	VTCKXKNQZGKNGX-UHFFFAOYSA-N	292.769	4.147	0	1	CIAF	
c1cc2c3c(cc(CCc4ccsc4)nc3c1)CC2	587358010	AEXHKMQPGYDCSE-UHFFFAOYSA-N	265.381	4.180	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-n3ccc(C)n3)c2c1	587642389	LUXQLEHEQUWGGM-LLVKDONJSA-N	267.376	4.484	0	1	CIAF	
CCC[C@@H](c1nc2c(Br)ccnc2[nH]1)C(C)C	587955419	OVSUEFYKPXIRLO-SECBINFHSA-N	296.212	4.260	0	1	CIAF	
CCN(CC)C(=S)Sn1c(C)cc2ccccc21	1857546867	DKRHQBZULLIRDJ-UHFFFAOYSA-N	278.446	4.073	0	1	CIAF	
CCN1CCn2c3c(c4cc(Cl)ccc42)CCC[C@@H]31	448081	NHESABHACNFJOA-HNNXBMFYSA-N	274.795	4.008	0	3	CIAF	
Cc1cc2c3c([nH]c2c2ccnc(C)c12)CCCC3	6003169	QOTIIYLNKYTKLK-UHFFFAOYSA-N	250.345	4.212	0	1	CIAF	
COc1ccc([C@H]2c3ccccc3[C@@H]3[C@H]2CCCN3C)cc1	27442533	LZRCRJPJEARXSF-SLFFLAALSA-N	293.410	4.224	0	1	CIAF	
Cc1[nH]c(-c2ccccc2Cl)nc1-c1cccnc1	27521540	LQELMIXJEYHTDS-UHFFFAOYSA-N	269.735	4.101	0	1	CIAF	
CC(C)CCC[C@@H](C)CCC[C@H](C)N1CCC[C@H](O)C1	36351351	LPESSEOHEOEPGH-SQNIBIBYSA-N	283.500	4.464	0	1	CIAF	
COc1ccc(Sc2cc3ccccc3[nH]2)cc1	36406409	UXSYPXUFBSHOTG-UHFFFAOYSA-N	255.342	4.328	0	1	CIAF	
c1ccc(O[C@H](CCn2ccnc2)c2ccccc2)cc1	40845978	MLPKGIWIMKQFNQ-GOSISDBHSA-N	278.355	4.094	0	1	CIAF	
CSc1cc(-c2sc(-c3ccccc3)nc2C)n[nH]1	49109679	HZAGIOIJBXLMJT-UHFFFAOYSA-N	287.413	4.231	0	1	CIAF	
C1=C(c2ccc(-c3ccccc3)nc2)[C@H]2CC[C@H](CC1)N2	100034545	GGSJOBXYOUMOBW-QFBILLFUSA-N	276.383	4.046	0	1	CIAF	
Oc1cccc2nc(-c3cccc(F)c3C(F)(F)F)[nH]c12	587097543	KWFBJHHZZZJBBV-UHFFFAOYSA-N	296.223	4.093	0	1	CIAF	
Cc1ccc(CCc2nc3ccc(Cl)c(C)c3[nH]2)cc1N	587250616	NLPCUJWGJQVMGZ-UHFFFAOYSA-N	299.805	4.201	0	1	CIAF	
CC/C(C)=C(/N)c1c(C)[nH]c2ccc(F)c(Cl)c12	587631124	HDVBLFHRQAUJGB-VGOFMYFVSA-N	266.747	4.369	0	1	CIAF	
O=C(CCc1ccc(Oc2ccccc2)cc1)N1CCCC1	1180930213	SQRHWWOQHKKHIF-UHFFFAOYSA-N	295.382	4.034	0	1	CIAF	
O=C(CCCCCCc1cccc(Cl)c1)N1CCCC1	1857617893	JQWFLMLFGYZLRG-UHFFFAOYSA-N	293.838	4.455	0	1	CIAF	
O=C1CCCC2=Nc3ccccc3N[C@@H](c3cccs3)[C@@H]12	2476940	JRLPANZOYRXFOE-SJORKVTESA-N	296.395	4.357	0	1	CIAF	
CCCCCOn1c(CCCC)nc2c(C)cccc21	5883019	UTTUQOKGUYOKQL-UHFFFAOYSA-N	274.408	4.306	0	1	CIAF	
CCc1ccc(NC(=O)[C@@H]2[C@H]3/C=C/CCCC[C@@H]23)cc1	33294139	OYVUSKSAVUXUAZ-GQCCZURISA-N	269.388	4.180	0	1	CIAF	
Cc1ccc2c(c1)Sc1c[n+](C)c3ccccc3c1N2	64448618	PZUCSQXDOKVERU-UHFFFAOYSA-O	279.388	4.181	0	1	CIAF	
CC(=O)SCCCCCCCC(=O)Nc1ccccc1	98084468	LMKBRMCDBIEZSX-UHFFFAOYSA-N	293.432	4.245	0	1	CIAF	
CC(=O)OC/C=C/C=C/C=C/CCCCCc1cccnc1	136621447	UPHLXKFOTYBZRJ-XEOPAAFESA-N	299.414	4.416	0	1	CIAF	
c1ccc([C@H]([C@H]2C[C@@H]3C[C@@H]3C2)N2CCCCC2)cc1	253867388	ZNUHCCMRLCJRTH-XMTFNYHQSA-N	255.405	4.260	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc(Br)c(F)c2[nH]1	586893854	YYQKNADKXUWKJK-CPFSXVBKSA-N	297.171	4.368	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C1(C)CCCCC1)O2	587406111	OZIXPPKSJFCWQJ-SFHVURJKSA-N	287.403	4.272	0	1	CIAF	
Cc1[nH]c2ccc(F)c(Cl)c2c1N1CCCCC1	587631458	BUZCHJOYOYNDNY-UHFFFAOYSA-N	266.747	4.259	0	1	CIAF	
COc1ccc2cc3c(c(-c4ccccc4)c2c1)COC3=O	26169570	JVZFVSJOGZTOJQ-UHFFFAOYSA-N	290.318	4.186	0	1	CIAF	
Cc1ccc(O)c2[nH]c(-c3cccc(C(F)(F)F)c3)nc12	26291404	UOTMQKXCCFGMPS-UHFFFAOYSA-N	292.260	4.263	0	1	CIAF	
c1csc(-c2cnc3c(c2)[nH]c2ccccc23)c1	28020717	VRNACAMCJRXKPI-UHFFFAOYSA-N	250.326	4.445	0	1	CIAF	
CC(C)c1ccc2c(n1)Oc1ccc([C@H](C)C(=O)O)cc1C2	28020991	MMIRZQQWYBXRRP-NSHDSACASA-N	297.354	4.090	0	1	CIAF	
CC[C@H](c1ccc(O)cc1)[C@H](C)c1ccc(O)cc1	29392473	PYYFTORPKDTZJF-PXAZEXFGSA-N	256.345	4.395	0	1	CIAF	
CCOC(=O)CCCc1ccc(OCc2ccccc2)cc1	39220522	ALTBQAVUXNXHFN-UHFFFAOYSA-N	298.382	4.151	0	1	CIAF	
Fc1ccc(C[C@@H]2CC(CCc3ccccc3)=NO2)cc1	40940583	CAGVOSLVFJBURH-GOSISDBHSA-N	283.346	4.146	0	1	CIAF	
CC[C@@H](c1ccc(-c2cccc(O)c2)cc1)n1ccnc1	43062398	QPIBEGYAAIVGIH-SFHVURJKSA-N	278.355	4.255	0	1	CIAF	in-vivo
Cc1ccc(-c2nnc(-c3nc(C(C)C)cs3)o2)cc1	49055312	QAWUPNGTTCIBDC-UHFFFAOYSA-N	285.372	4.292	0	1	CIAF	
O=C(C/C=C/Cc1ccccc1)CCc1ccccc1	70455138	LOADXMVBIJHBTC-BQYQJAHWSA-N	264.368	4.377	0	1	CIAF	biogenic,in-vitro
CC(C)CN[C@H](c1ccc(Cl)cc1)c1cccnc1	72101045	BCDKOTJGMDLFRB-MRXNPFEDSA-N	274.795	4.070	0	1	CIAF	
CCc1cccc2c([C@@H](O)c3c[nH]c4ccccc34)c[nH]c12	72132891	HJXALSAIDJFHGT-IBGZPJMESA-N	290.366	4.293	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2ccc(F)c(Br)c2[nH]1	586891016	QNNYCYPEQAXZMU-WPPNPWJKSA-N	297.171	4.368	0	1	CIAF	
Oc1cccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc12	587023275	HHZMCNUJNAPMEM-UHFFFAOYSA-N	293.351	4.059	0	1	CIAF	
Clc1cccc(/C=C\c2nc3cccnc3[nH]2)c1Cl	587053279	BILSCCWTWWAZKG-SREVYHEPSA-N	290.153	4.435	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC(C)(C)C[C@H]1C)O2	587406591	SPOVAPXQWBWHQZ-XIKOKIGWSA-N	287.403	4.127	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H]([C@H](C)C(C)(C)C)CC2=O	587478293	BRAQQLJUUGJTGN-ZBEGNZNMSA-N	290.403	4.361	0	1	CIAF	
C[C@@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587523300	LAQMLKAIEGGKFO-FQEVSTJZSA-N	292.378	4.446	0	1	CIAF	
CC1(C)C[C@H]1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587524661	PMJWCJOAVUDQKY-VQIMIIECSA-N	284.399	4.335	0	1	CIAF	
COc1c(-c2ccc(F)c(F)c2)[nH]c2cccc(F)c12	587634530	IWNHWDIPACPASG-UHFFFAOYSA-N	277.245	4.261	0	1	CIAF	
CC[C@]12CCCN3CC[C@]4(C(=Nc5ccccc54)CC1)[C@]32C	2356686165	VAASAKDZOVAFNR-AABGKKOBSA-N	294.442	4.459	0	1	CIAF	
CC(C)[C@H]1O[C@H](/C=C\c2ccccc2)OCC1(C)C	4783521	XFPWGDOQIRBMFK-BOGIFKDDSA-N	260.377	4.124	0	1	CIAF	
FC(F)(F)c1cccc(N2N=NC[C@H]2c2ccncc2)c1	26161364	XVTPBOXSHGFRDW-ZDUSSCGKSA-N	292.264	4.029	0	1	CIAF	
CN1CCC(=C2c3ccccc3-c3ccccc32)CC1	27640889	SAPQBYOLPXMHJL-UHFFFAOYSA-N	261.368	4.195	0	1	CIAF	
CCCCCCC(C)(C)Cc1ccc(C(=O)O)c(O)n1	29481467	XJLIGMKDAVIBRE-UHFFFAOYSA-N	279.380	4.025	0	1	CIAF	
c1ccc(CC[C@H]2CCC[C@@H](Cc3ccccc3)N2)cc1	40847760	SOVWMQSGUMWMAH-UXHICEINSA-N	279.427	4.373	0	1	CIAF	
Cc1c(OCc2cccc(F)c2)cccc1C1CCNCC1	40980679	MWSWESABDMNISH-UHFFFAOYSA-N	299.389	4.180	0	1	CIAF	
CC1=C[C@@H]2Cc3nc4oc(C5CCC5)nc4c(N)c3[C@H](C1)C2	45289126	FFROGMLNYYLPGP-CMPLNLGQSA-N	295.386	4.069	0	1	CIAF	
c1ccc(CNc2cc3c4ccccc4nc-3c[nH]2)cc1	100640594	QZDZXGGJFUWTSG-UHFFFAOYSA-N	273.339	4.280	0	1	CIAF	
CC(C)(C)O[C@H](C(=O)O)c1ccccc1-c1ccccc1	220738192	VPIYSKBTEUAMDW-INIZCTEOSA-N	284.355	4.294	0	1	CIAF	
Oc1nc(-c2cc(Cl)ccc2Cl)nc2ccccc12	473153111	YSXGIANAKGAWQF-UHFFFAOYSA-N	291.137	4.309	0	1	CIAF	
Fc1cc(F)c2[nH]c(-c3coc4cc(F)ccc34)nc2c1	587173830	BBFFZHZRICWILF-UHFFFAOYSA-N	288.228	4.393	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H](C(CC)CC)CC2=O	587490025	QQXNPNFOBTWACO-INIZCTEOSA-N	276.376	4.115	0	1	CIAF	
CCC(C)(C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587526047	QFVDKLTYUSAXME-MRXNPFEDSA-N	272.388	4.335	0	1	CIAF	
O=C(c1c(C(F)F)[nH]c2cc(Cl)c(F)cc12)C(F)F	587630274	XKEXTWXYNWZCOW-UHFFFAOYSA-N	297.610	4.346	0	1	CIAF	
C[C@@H](O)CC=CC=CCCCC=Cc1cccnc1	2356679591	YCYQVMYJYZMCJE-MRXNPFEDSA-N	257.377	4.148	0	1	CIAF	
CCCCCc1cccc2c(OC)ccc(C(=O)O)c12	14502642	MUQTZELSQNNCEE-UHFFFAOYSA-N	272.344	4.279	0	1	CIAF	
CC(=O)Cc1ccc2oc(-c3ccc(O)cc3)c(C)c2c1	14504076	PUVPACOCVKDGTF-UHFFFAOYSA-N	280.323	4.245	0	1	CIAF	
C[C@@H](c1c[nH]c2ccccc12)N(O)Cc1ccccc1	59113335	XTLAFLBRIHKQRV-ZDUSSCGKSA-N	266.344	4.120	0	1	CIAF	
Fc1ccc(CNc2cc(-c3ccc(F)cc3)ncn2)cc1	82160901	HHRBFAFCDCSZRP-UHFFFAOYSA-N	297.308	4.034	0	1	CIAF	
Clc1cncc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586883676	KVJYQWXEDSOQDC-ZGNZKYAMSA-N	287.794	4.079	0	1	CIAF	
Cc1cc2nc(CCCCc3cccc(O)c3)[nH]c2cc1F	586896299	OVNUBSVWZGVCQX-UHFFFAOYSA-N	298.361	4.281	0	1	CIAF	
Cc1cc2nc(-c3cccc4c3OCC4(C)C)[nH]c2cc1F	586912087	QHXJIUZFYHEZSG-UHFFFAOYSA-N	296.345	4.347	0	1	CIAF	
Cc1cccc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c12	587194945	DFUZWVXQTDXTOF-CYBMUJFWSA-N	279.387	4.089	0	1	CIAF	
O=C(c1ccsc1)c1coc2ccc(Cl)cc12	587278358	GAFNGBMYJLRBPI-UHFFFAOYSA-N	262.717	4.379	0	1	CIAF	
CCC[C@@]1([C@@H](C)CC)CC(=O)c2cc(C)cc(N)c2O1	587404242	VNPGAURJRQWCHZ-SJCJKPOMSA-N	275.392	4.127	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(-n3cccn3)c2c1	587640965	CVRPUYOSUMTHPD-NSHDSACASA-N	253.349	4.176	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(C)cnc2[nH]1	587950842	DJITYGAFFPRYSG-LNSITVRQSA-N	287.407	4.313	0	1	CIAF	
COc1nccc2nc(/C=C(\C)CCC=C(C)C)[nH]c12	587966090	AJRFPIQZJGVLBU-ZRDIBKRKSA-N	271.364	4.116	0	1	CIAF	
CC[C@H]1OC(=O)CCCCCCCC=CCC=CC[C@@H]1O	2356440524	FYQCXLILPFHHCJ-DLBZAZTESA-N	294.435	4.306	0	1	CIAF	
COc1cnc2oc3ccc(O)cc3c2c1-c1ccccc1	5929253	MVQYJJBKEKHCBP-UHFFFAOYSA-N	291.306	4.362	0	1	CIAF	
Oc1cccc([C@@]23CC=CC[C@H]2CN(CC2CCC2)CC3)c1	13650196	XJSVYDYOYYFRFT-ICSRJNTNSA-N	297.442	4.102	0	1	CIAF	
Cc1cc2c(c(=O)o1)C=C(c1ccccc1)[C@@H](CC(C)C)O2	28820354	IDYQEGSOPXVQOG-QGZVFWFLSA-N	296.366	4.296	0	1	CIAF	
CC(C)(O)[C@H]1Cc2cc3cc(-c4ccccc4)oc3cc2O1	72176432	SRXVAJYARGZUKW-GOSISDBHSA-N	294.350	4.174	0	1	CIAF	
CC1(C)[C@@H]2C[C@@H]3[C@@](C)(C2)[C@@]31c1cc(Cl)ccc1N	102957592	NNNGJTMHDQRLPS-BBDZHYCFSA-N	261.796	4.246	0	1	CIAF	
Nc1cnc(-c2ccc(-c3ccccc3Cl)cc2F)cn1	224752439	IMCAZQLQLPBBIM-UHFFFAOYSA-N	299.736	4.185	0	1	CIAF	
CC[C@]12CCCN(CC[C@H]3c4ccccc4N[C@@H]3CC1)C2	238751203	RJEPJJKXEUNHIR-UHOSZYNNSA-N	284.447	4.240	0	1	CIAF	
CCCCCCOc1cc(O)cc(O)c1C(=O)[C@H](C)CC	299840811	WICYTTOUDBXLBI-GFCCVEGCSA-N	294.391	4.286	0	1	CIAF	
Clc1ccc(CN[C@H]2C[C@H]3C[C@H]4C[C@@H](C3)[C@@H]2C4)cc1	299848385	DPBZOGMGEZSNPW-JBJRXJHCSA-N	275.823	4.254	0	1	CIAF	
Cc1ccc(COc2ccc3c(c2)OC(C)(C)CC3=O)cc1	315431598	WMFYUFRAYYFEMA-UHFFFAOYSA-N	296.366	4.318	0	1	CIAF	
Fc1ccc(/C=C/c2nc3cc(Cl)cnc3[nH]2)c(F)c1	587150838	UOTGWMSMYTUUHH-DUXPYHPUSA-N	291.688	4.060	0	1	CIAF	
CCC[C@]1(CC(C)C)CC(=O)c2cc(C)cc(N)c2O1	587402145	ACEQARBMGKZXGJ-KRWDZBQOSA-N	275.392	4.127	0	1	CIAF	
Cc1c(-c2cc(F)ccc2O)[nH]c2cc(F)ccc12	587634206	DUHOAAZJUINYDF-UHFFFAOYSA-N	259.255	4.127	0	1	CIAF	
Cc1ccc(C)c2c1[C@@H]1C(C)(C)CCC[C@]1(C)S2(=O)=O	2356621941	VHOOAKQUZSNFJY-WBVHZDCISA-N	292.444	4.143	0	1	CIAF	
Cc1c([C@H](C)c2ccccc2O)[nH]c2ccccc12	203463620	UTLXACUEBPPYRA-GFCCVEGCSA-N	251.329	4.334	0	3	CIAF	
C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](O)[C@]3(C)CC[C@H]2C1(C)C	29476901	GQKPWPHLHCHZMJ-RURKYGKJSA-N	250.426	4.246	0	1	CIAF	
CC(=O)Oc1c(-c2cc3ccccc3[nH]2)[nH]c2ccccc12	29478769	IHPDHPQIMQQHGB-UHFFFAOYSA-N	290.322	4.242	0	1	CIAF	
CCCCCOC(=O)N1N=C(CCC)N=N[C@H]1CCC	40505240	HXSBTLUREDMLKZ-CYBMUJFWSA-N	282.388	4.321	0	1	CIAF	
O=C(NCc1ccco1)Oc1cccc(-c2ccccc2)c1	40835703	OLMUNVAXPITDSI-UHFFFAOYSA-N	293.322	4.235	0	1	CIAF	in-vivo
O=C(O)c1cc(-c2ccc(Cl)s2)c(Cl)cc1O	73167475	PTONRMSBTUNKGI-UHFFFAOYSA-N	289.139	4.126	0	1	CIAF	
COc1ccc2ccc(-c3cncc(O)c3)c(Cl)c2c1	96282815	JDZSWHXANGNAGO-UHFFFAOYSA-N	285.730	4.269	0	1	CIAF	
CCC[C@H](CC)NC(=O)c1ccc(SC)c(C)c1	148964810	WRIRHZFPCBDJSA-ZDUSSCGKSA-N	265.422	4.025	0	1	CIAF	
C/C=C/C=C/C=C/CC/C=C\C=C/C(=O)NCC(C)C	238740703	KVUKDCFEXVWYBN-FMECRHMUSA-N	273.420	4.340	0	1	CIAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3ccc(C)c(C)c3[nH]2)cc1	586887609	INVPIGPBXJGXND-KSSFIOAISA-N	294.398	4.325	0	1	CIAF	
C[C@H](Oc1ccc(F)cc1)c1nc2ccc(F)c(F)c2[nH]1	587168828	NSUBPCNMQYLZAQ-QMMMGPOBSA-N	292.260	4.120	0	1	CIAF	
CC[C@@H]1C[C@@H](C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2	587404746	HDELBIFOBQMOMC-SRBZOADZSA-N	287.403	4.127	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2ccc(O)cc2[nH]1	587950931	FERUIKMZOXMOGW-GHJWDPDVSA-N	288.391	4.315	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2c(C)nccc2[nH]1	587966696	DXTDUTONWLNBQP-BENRWUELSA-N	255.365	4.416	0	1	CIAF	
CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2CO[C@@H](O)[C@H]12	2356415045	YDZSKTWMPFQAFE-WCMCAJIFSA-N	290.447	4.450	0	1	CIAF	
C[C@@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	2356525564	SQGZFRITSMYKRH-BGJMDTOESA-N	286.415	4.087	0	1	CIAF	
CNCC[C@@H](Oc1cccc2ccccc12)c1nccs1	13588088	DCTIZVFKPUZNEA-MRXNPFEDSA-N	298.411	4.026	0	1	CIAF	
CC(=O)C[C@@]1(C)CC[C@H]2[C@H](CC[C@H]3C[C@H](O)CC[C@@]32C)C1	27717158	RYPAWULVVGKFEC-QWFUGVESSA-N	292.463	4.349	0	1	CIAF	
CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccccc1-3	40934130	MWRWFSJANWAIKQ-LJQANCHMSA-N	293.410	4.228	0	1	CIAF	
CC(C)[C@H](C(=O)Nc1ccccn1)c1ccc(Cl)cc1	45350474	CJFOXMFRJCLYKE-HNNXBMFYSA-N	288.778	4.113	0	1	CIAF	
O=c1cc(-c2ccc3ccccc3c2)oc2cc(O)ccc12	96915001	MZSUPJWHIPYNEG-UHFFFAOYSA-N	288.302	4.319	0	1	CIAF	
CCCCCOc1ccccc1-c1nc2cc[nH]cc-2n1	100749886	JTONUCGBGLMWNV-UHFFFAOYSA-N	281.359	4.146	0	1	CIAF	
CN1[C@@H]2CC[C@@H]1[C@H](c1ccccc1)[C@H](c1ccccc1)C2	100791330	URXGPOFPBIBVGT-IYWMVGAKSA-N	277.411	4.421	0	1	CIAF	
Clc1ccncc1-c1cccc2c(C3CC3)noc12	205212747	AJEBYUYHGWMWMZ-UHFFFAOYSA-N	270.719	4.421	0	1	CIAF	
Cc1cc(C)c2[nH]c(/C=C\c3ccccc3C(=O)O)nc2c1	586878312	CKALKODJNNMVSH-FPLPWBNLSA-N	292.338	4.048	0	1	CIAF	
Cc1ccc2nc(CCCCc3cccc(O)c3)[nH]c2c1	586896507	SCBYIRCNGSMGKJ-UHFFFAOYSA-N	280.371	4.142	0	1	CIAF	
CNc1c(F)cccc1-c1nc2ccc3c(c2[nH]1)CCCC3	587136215	XDJPRCMIGORLLF-UHFFFAOYSA-N	295.361	4.290	0	1	CIAF	
C1=C[C@H]2CC[C@H]1C[C@H]2c1cc2c3c(cccc3n1)CC2	587214031	NMEPFDOINQNSOS-HEHGZKQESA-N	261.368	4.403	0	1	CIAF	
Cc1ccc2c(c1)-c1nc3cccc4c3c(c1CCO2)CC4	587215131	BQQQXTISHMKAFX-UHFFFAOYSA-N	287.362	4.244	0	1	CIAF	
CNc1c(-c2ccc(O)cc2)[nH]c2ccc(F)c(Cl)c12	587631485	NSSRQDZAEUZBQM-UHFFFAOYSA-N	290.725	4.375	0	1	CIAF	
Cc1[nH]c2c(C(=O)O)cccc2c1-c1cccc(Cl)c1	587638787	PVXZUQKWXHJBEF-UHFFFAOYSA-N	285.730	4.495	0	1	CIAF	
COc1cc(C2(c3nc4ccc(C)cc4[nH]3)CC2)ccc1C	587928164	ZHTMJSJTKJHADT-UHFFFAOYSA-N	292.382	4.268	0	1	CIAF	
Fc1cc(Br)c2[nH]c(C=C3CCC3)nc2c1	587965178	PCIQGGSJSQRXFD-UHFFFAOYSA-N	281.128	4.032	0	1	CIAF	
CN(C/C=C/c1ccccc1)Cc1cccc2c1CCC2	653826107	UQVVKTJORHFNHV-JXMROGBWSA-N	277.411	4.321	0	1	CIAF	
COc1ccc2sc(C(=O)N[C@H](C)C(C)(C)C)cc2c1	1772601536	YTUMOHRBEBTTFP-SNVBAGLBSA-N	291.416	4.074	0	1	CIAF	
CC(C)Oc1ccc2c(c1)OC[C@H]1Cc3ccccc3O[C@H]21	1647757	WPCRGDLWMQNILC-KUHUBIRLSA-N	296.366	4.159	0	1	CIAF	
O=C(O)CCC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@H]1c1cccnc1	13822071	UZUUXEYJDKQWLL-IZZQEWLLSA-N	299.414	4.413	0	1	CIAF	
COc1c2ccoc2nc2c3c(ccc12)OC(C)(C)C=C3	15148528	BNUBFEHGKQEPIQ-UHFFFAOYSA-N	281.311	4.174	0	1	CIAF	biogenic,in-vitro
CC1(C)C=Cc2c(ccc3oc4c(c23)CCCC4)O1	28873317	KRNRCCHIZTWKGL-UHFFFAOYSA-N	254.329	4.496	0	1	CIAF	
CN(CC1CC1)[C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@@H]1C2	169332338	FDBFIJDUKJNGJA-SUMDDJOVSA-N	267.416	4.210	0	1	CIAF	
c1ccc2c(c1)[nH]c1nc(SCC3CCCCC3)nnc12	299819987	FRHOOONNHPAHNS-UHFFFAOYSA-N	298.415	4.179	0	1	CIAF	
Fc1ccc(/C=C\c2nc3cc(F)cc(F)c3[nH]2)c(F)c1	587147665	AMRDEMJZWPYTKT-RQOWECAXSA-N	292.235	4.290	0	1	CIAF	
c1ccc([C@@H]2CCCc3c2nc2cccc4c2c3CC4)nc1	587211846	ITHQBHSZMXPVJG-INIZCTEOSA-N	286.378	4.197	0	1	CIAF	
COc1ccc(CCc2cc3c4c(cccc4n2)CC3)cc1	587214182	MWXYTKJMNWRODI-UHFFFAOYSA-N	289.378	4.127	0	1	CIAF	
Fc1ccc2c(c1)C[C@H]1CCCN1[C@]21C=C(Cl)CCC1	963112894	XSTUCWRKMRYHBB-NVXWUHKLSA-N	291.797	4.348	0	1	CIAF	
Cc1[nH]c2ccc(Cl)cc2c1C1=C[C@@H]2CC[C@@H](C1)N2C	101048076	MVLIQLIRDXPWKN-KBPBESRZSA-N	286.806	4.380	0	1	CIAF	
c1ccc2c(c1)[C@@H]1[C@@H]3CCCCN3[C@@H]2[C@H]2CCC[C@H]21	195240951	AZVQKVODWGHOBA-QSGXVVIFSA-N	253.389	4.109	0	1	CIAF	
Cc1ccc(SCc2nc3ccc(C)nc3[nH]2)c(C)c1	586964836	MEEBRQUSCUCVEF-UHFFFAOYSA-N	283.400	4.175	0	1	CIAF	
Cc1cc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c2cc1F	587195036	FIHMOTCYCSETJM-GFCCVEGCSA-N	297.377	4.228	0	1	CIAF	
Cc1cnc(Cl)c(-c2cc3c4c(cccc4n2)CC3)c1	587209498	QJKSDEHARLLHQF-UHFFFAOYSA-N	280.758	4.357	0	1	CIAF	
C[C@@]12Cc3c(nc4cccc5c4c3CC5)C=C1CCCC2=O	587214460	ANEQJNSNJANSMI-HXUWFJFHSA-N	289.378	4.032	0	1	CIAF	
C=Cc1ccc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)cc1	587405336	KMYLHNLZBUPIGG-IBGZPJMESA-N	293.366	4.101	0	1	CIAF	
c1ccc(-c2ccc([C@@H]3CN4CCCC[C@H]4CO3)cc2)cc1	1857539209	WZPFKGYXBAIAAQ-PMACEKPBSA-N	293.410	4.279	0	1	CIAF	
C[C@@]12CCC[C@@](O)(C1)[C@@H]1CC3(CCCCC3)[C@@]1(CO)CC2	2356624763	ONDADQPLYKHMAE-UKBAYJJMSA-N	292.463	4.041	0	1	CIAF	
Cc1ccccc1-c1csc([C@@H](O)c2ccc(F)cc2)n1	61902300	SNNCPJHYURINLE-INIZCTEOSA-N	299.370	4.339	0	3	CIAF	
C[C@H](C(=O)O)c1ccc(-c2cccc(Cl)c2)c(F)c1	13672473	OZMQTRVMRBWMPL-VIFPVBQESA-N	278.710	4.334	0	1	CIAF	
C[C@H]1CN(CC[C@H]2C=CCC2)CC[C@@]1(C)c1cccc(O)c1	13833037	YWZUUFDAUPXJHU-ABSDTBQOSA-N	299.458	4.348	0	1	CIAF	
CC[C@@H](c1ccccc1)[C@@H](CC)c1ccc(O)cn1	28456099	MQIGESBPQJLPIV-JKSUJKDBSA-N	255.361	4.475	0	1	CIAF	
Cc1ccc(OCCn2c(=S)[nH]c3ccccc32)c(C)c1	41502268	VOBNOYDPTRFSKT-UHFFFAOYSA-N	298.411	4.395	0	1	CIAF	
COc1c(O)c(-c2ccccc2)cc(O)c1-c1ccccc1	95589381	JZSWOSGTHVXPLU-UHFFFAOYSA-N	292.334	4.440	0	1	CIAF	
CC(=O)O[C@@H]1C2=C(C)CC[C@]23[C@H](C)CC[C@H]1C3(C)C	95914218	JQFQGVTYFRYCHV-ZAUVIXRXSA-N	262.393	4.101	0	1	CIAF	biogenic,in-vitro
CC[C@@H]1OCCC[C@H]1c1nc2ccc3nc(C)ccc3c2[nH]1	586912378	OJBFXSGWZTUFPI-CJNGLKHVSA-N	295.386	4.092	0	1	CIAF	
C[C@@H](Oc1ccc(F)cc1)c1nc2ccc(F)c(F)c2[nH]1	587168827	NSUBPCNMQYLZAQ-MRVPVSSYSA-N	292.260	4.120	0	1	CIAF	
Cc1ccc(-c2cc3c4c(cccc4n2)CC3)c(C)n1	587211714	IAXHEXAABSZCEP-UHFFFAOYSA-N	260.340	4.012	0	1	CIAF	
O=C(c1cccnc1Cl)c1coc2ccc(Cl)cc12	587279169	XPWDMXPMUJCFNU-UHFFFAOYSA-N	292.121	4.366	0	1	CIAF	
CC[C@]1(CSC)CC(=O)c2ccc3c(c2O1)CCCC3	587532933	QJWWMRIIMZEBBA-QGZVFWFLSA-N	290.428	4.042	0	1	CIAF	
Fc1ccc2c(c1)-c1cc(n(Cc3ccsc3)n1)O2	587875852	KMJVTGBTKDTNPY-UHFFFAOYSA-N	272.304	3.905	0	1	CIAF	
NCCCCCCN1c2ccccc2Sc2cccnc21	653714277	PHLHGJXJLNVFHS-UHFFFAOYSA-N	299.443	4.203	0	1	CIAF	
COC(=O)C=C(C)CC[C@@]1(C)C(C)=CCC[C@H]1C	2356522196	YYMPTLYVILCRSD-ZBFHGGJFSA-N	250.382	4.268	0	1	CIAF	
CC(=O)CCC=C(C)CC[C@H]1C(C)=CC[C@@H](O)C1(C)C	2356549498	DDVNUHLHDWACFY-DLBZAZTESA-N	278.436	4.435	0	1	CIAF	
CC(C)=CCCC(C)=CCc1cc(C(=O)O)ccc1O	2356620879	HKIMBCGCVPYUTJ-UHFFFAOYSA-N	274.360	4.326	0	1	CIAF	
CC(C)CNc1nc(-c2ccccc2)cc(C(F)(F)F)n1	2463896	VKJBIQKQYPJALS-UHFFFAOYSA-N	295.308	4.230	0	1	CIAF	
c1ccc2c(c1)CCC[C@H]2CCCN1CCCCC1	13759832	ATEDSMZPEGWBHY-KRWDZBQOSA-N	257.421	4.373	0	1	CIAF	
Clc1ccc(N2N=NC[C@@H]2c2cccnc2)cc1Cl	26147911	VWPBYGAYNIFEHG-CYBMUJFWSA-N	293.157	4.317	0	1	CIAF	
O=C(O)CCCCCOc1ccc(Cc2ccccc2)cc1	26955859	WGNMNIUUIDNARY-UHFFFAOYSA-N	298.382	4.301	0	1	CIAF	
Cc1[nH]nc2c1N=C(c1ccccc1)c1cc(F)ccc1N2	64549090	JSBYEJZZQCWTMM-UHFFFAOYSA-N	292.317	4.083	0	1	CIAF	
Oc1ccc2c(c1)[C@@H]1CCCN(CCc3ccccc3)[C@@H]2C1	101159805	XUJDEWVXHYPTFL-OXQOHEQNSA-N	293.410	4.259	0	1	CIAF	
Fc1ccc(-c2ccc3c(c2)[C@@H]2C[C@@H]3CCN2)cc1	102911175	YRTVSDMZBLKNNE-GUYCJALGSA-N	253.320	4.014	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2ccc3c(c2[nH]1)CCCC3	586886480	BYPZMERBEVJVED-SUMWQHHRSA-N	254.377	4.345	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C[C@@H]3CC[C@@]1(C)C3(C)C)O2	587407532	KAUIDPYFIFFKIB-YXKWSERDSA-N	299.414	4.127	0	1	CIAF	
CC(=O)Oc1c(Cc2ccccc2)ccc2ccccc12	4921	KBDVWYWSVGFYPO-UHFFFAOYSA-N	276.335	4.356	0	1	CIAF	
CC(C)(CO)CCCCSCCCCC(C)(C)CO	28567511	AXKNHRFGQOGVFD-UHFFFAOYSA-N	290.513	4.097	0	1	CIAF	
O=C1C[C@@H](c2ccc(O)cc2)Oc2c1ccc1ccccc21	29127980	XVZQPMBTMVZZAU-SFHVURJKSA-N	290.318	4.252	0	1	CIAF	
CC1CCN(c2ccccc2C(=O)c2ccccc2)CC1	29341115	MZKOKVYPKIUARL-UHFFFAOYSA-N	279.383	4.154	0	1	CIAF	
O=C(CCCCCCc1ccccc1)c1ncco1	34803651	GWMQJJIAUUBGNE-UHFFFAOYSA-N	257.333	4.051	0	1	CIAF	in-vivo
FC(F)(F)c1ccccc1C1=N[C@H](c2ccccc2)CO1	40762323	CCHYZFFPJRKAKW-AWEZNQCLSA-N	291.272	4.224	0	1	CIAF	
CCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21	42920930	GXENHDBVFKYBRZ-UHFFFAOYSA-N	288.435	4.061	0	1	CIAF	
c1ccc(-c2cnc(CCCCN3CCCCC3)o2)cc1	64526908	XJINDZCEGQZNLD-UHFFFAOYSA-N	284.403	4.150	0	1	CIAF	in-vivo
c1ccc2c(C3=NO[C@@H]4CCCC[C@H]34)cccc2c1	95572573	HBWASEHQPCVFMD-JKSUJKDBSA-N	251.329	4.133	0	1	CIAF	
CN1Cc2ccccc2[C@@H](c2ccc3ccoc3c2)C1	149772449	FKCXCDFQELSYLK-QGZVFWFLSA-N	263.340	4.010	0	1	CIAF	
CCC(C)(C)N[C@@H](C)[C@H](O)c1ccc(Cl)c(Cl)c1	169326217	ZUVDVUBYPVXLLW-ZANVPECISA-N	290.234	4.194	0	1	CIAF	
CN([C@H]1CCc2ccccc21)[C@H]1CCC(=O)c2ccccc21	253683723	REOZAYVAGVYMBV-OALUTQOASA-N	291.394	4.324	0	1	CIAF	
CSCC(C)(C)c1nc2ccc3c(c2[nH]1)CCCC3	586969307	QDCMEFWVMIFODW-UHFFFAOYSA-N	274.433	4.082	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1Cc1c(F)cccc1F	587633367	AGDZYYXKRBYQME-UHFFFAOYSA-N	275.273	4.484	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-c3ncccn3)c2c1	587643424	FEAGLCGJZWCWPM-LLVKDONJSA-N	265.360	4.447	0	1	CIAF	
O=C(C1CCCCC1)N1CC23CC=CCC2(CC=CC3)C1	1857632508	XLRBBHSTKBNKII-UHFFFAOYSA-N	285.431	4.082	0	1	CIAF	
F[C@H](CNC1CCc2ccccc2CC1)Cc1ccccc1	1857773378	HFDDWKASIKLXDO-IBGZPJMESA-N	297.417	4.104	0	1	CIAF	
C1=C(c2ccc3ccccc3c2)N2CCN=C2c2ccccc21	26482654	XYTOUZYZGKDNQN-UHFFFAOYSA-N	296.373	4.414	0	1	CIAF	
Cc1cccc(NN2C(S)=N[C@@H](C)[C@H]2c2ccccc2)c1	29336387	DNCUOZYPBWVLIJ-BBRMVZONSA-N	297.427	4.053	0	1	CIAF	
CN(C)[C@@H]1C[C@@H](c2cccc(Cl)c2)c2ccccc21	29488591	KGXBQCWQCWGBSR-DLBZAZTESA-N	271.791	4.478	0	1	CIAF	
Cn1c2c(c3ccc(O)cc31)SCc1ccccc1-2	40764002	YKFIRJFTWDZLGU-UHFFFAOYSA-N	267.353	4.157	0	1	CIAF	
COc1ccc(/C(C)=C/CN(C)Cc2ccccc2)cc1	73163030	MWZUCLVNPHWLPA-DTQAZKPQSA-N	281.399	4.231	0	1	CIAF	
Fc1ccccc1-c1nc2ccc(N3CCCCC3)nc2o1	96911327	ABEPDBZYBNZYGQ-UHFFFAOYSA-N	297.333	4.019	0	1	CIAF	
O=C(O)CCCCC[C@@H]1CC[C@H]2[C@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21	102184762	AYMKDPCMEDAVJJ-HNBVCVGOSA-N	276.420	4.340	0	1	CIAF	
Clc1ccc2c(c1)C=C(/C=C/c1ccccn1)CO2	103232385	YLTMPOMFNDYYSP-GQCTYLIASA-N	269.731	4.224	0	1	CIAF	
C[C@]12CC[C@@H]3c4ccc(S)cc4CC[C@H]3[C@@H]1CCC2=O	144014945	SIZSVSYVZGOQNM-CBZIJGRNSA-N	286.440	4.401	0	1	CIAF	
Cc1cnc2nc(-c3cc4c(s3)CC[C@@H](C)C4)[nH]c2c1	587033138	DQQMOFFIFYFQSS-SECBINFHSA-N	283.400	4.120	0	1	CIAF	
CC(C)(C)Oc1cc(-c2nc3ccccc3[nH]2)c(N)cc1F	587136918	YRZNCTDVVXDPON-UHFFFAOYSA-N	299.349	4.129	0	1	CIAF	
Fc1ccc(CCc2cc3c4c(cccc4n2)CC3)cc1F	587210180	ILVYKUVPWGFTAG-UHFFFAOYSA-N	295.332	4.397	0	1	CIAF	
CC(C)[C@@H]1CC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587522588	FWWURJYAZZRQQR-LPHOPBHVSA-N	284.399	4.335	0	1	CIAF	
N=C(N)c1ccc(-c2ccc(-c3ccccc3)s2)s1	1857561530	WRBZAPWROILYFJ-UHFFFAOYSA-N	284.409	4.428	0	1	CIAF	
CC[C@@H]1CCNc2cc3oc(=O)cc(C(F)(F)F)c3cc21	3966365	FVNZFSAGJPHSHT-MRVPVSSYSA-N	297.276	4.121	0	1	CIAF	
C[C@@H]1CC[C@H]2[C@H](CC[C@@]3(C)[C@@H](O)CC[C@@H]23)C1(C)C	29476909	GQKPWPHLHCHZMJ-WSRVUTDQSA-N	250.426	4.246	0	1	CIAF	
CCCCC1=Cc2ccccc2[P@@](=O)(OCC)O1	49111294	ZNLVPMWPUBRSPQ-GOSISDBHSA-N	266.277	4.103	0	1	CIAF	
c1ccc2c(c1)[C@H]1CC3C[C@H]2CC(N2CCCCC2)(C1)O3	101932344	NVIWIVUMBOPMRK-RXDZZFBJSA-N	283.415	4.022	0	1	CIAF	
O=C(O)/C(S)=C/c1c(Cl)ccc(Cl)c1Cl	214000735	ZCOCHUAGSBNGCP-CLTKARDFSA-N	283.563	4.002	0	1	CIAF	in-vitro
Clc1ccccc1O[C@@H](CC1CNC1)c1ccccc1	299835297	DCSFZFQYIIRZFM-KRWDZBQOSA-N	287.790	4.070	0	1	CIAF	
Cc1ccc(-c2nc3cnc4ccccc4c3[nH]2)c(F)c1	382393926	XLEYCDBRVHMWND-UHFFFAOYSA-N	277.302	4.226	0	1	CIAF	
CCc1oc2ccccc2c1-c1nc2cc(F)cnc2[nH]1	586904090	QQFWWTYGKYKNOW-UHFFFAOYSA-N	281.290	4.073	0	1	CIAF	
CC[C@H](C)n1cc(Cl)c(-c2nc3ccccc3[nH]2)n1	587079074	GKEJQEQATMZQPV-VIFPVBQESA-N	274.755	4.051	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c([C@H](F)C(=O)OC)c(C)c2c1	587643081	REPAISFWUGBNLB-XPTSAGLGSA-N	277.339	4.173	0	1	CIAF	
CN(C)c1ccc2ncc(C3=CCCCC3)cc2c1	653871538	IMWSNKRKPOUFQX-UHFFFAOYSA-N	252.361	4.258	0	1	CIAF	
CCOP(=O)(OCC)[C@H]1C[N@@]1[C@H](CC)c1ccccc1	1857622870	SJKZEXKYQGUZOT-PMPSAXMXSA-N	297.335	4.046	0	1	CIAF	
Cc1ccc(-c2c[nH]c([C@@H](O)c3c(C)cccc3C)n2)cc1	61906687	DHIGMOCNKVXEDX-SFHVURJKSA-N	292.382	4.084	0	3	CIAF	
C[C@H](c1ccc(-c2ccsc2)cc1)n1ccnc1	29131156	CPEUHVZSVWFLMC-GFCCVEGCSA-N	254.358	4.221	0	1	CIAF	in-vivo
Cc1ccc2nc(Oc3ccccc3)c(C=O)cc2c1	72114522	OGCMZSNUZZEWHA-UHFFFAOYSA-N	263.296	4.148	0	1	CIAF	
S=C1COc2ccccc2CN1c1cccc(Cl)c1	103205942	QJCZJBWUHOQDAV-UHFFFAOYSA-N	289.787	4.066	0	1	CIAF	
CCc1ccc(-c2nc3cc(F)ccc3[nH]2)cc1CC	586880395	YMMJQSMZUXIPQC-UHFFFAOYSA-N	268.335	4.494	0	1	CIAF	
Cc1ccc2nc(-c3ccc(N)cc3C(F)(F)F)[nH]c2c1	587095313	CXMJBYFIHBPCBB-UHFFFAOYSA-N	291.276	4.139	0	1	CIAF	
FC1(c2nc3cccc(Br)c3[nH]2)CCCCC1	587131604	PRFOBBIOQVOOIK-UHFFFAOYSA-N	297.171	4.454	0	1	CIAF	
O=C1C[C@H](c2ccccc2)Oc2c1ccc1c2CCCC1	587523337	HVLFWKYBSPNJNX-GOSISDBHSA-N	278.351	4.272	0	1	CIAF	
CC1=CC[C@]2(C(C)=CC=C(Br)C2(C)C)[C@H](O)C1	2356743092	BILZFZSZRBQMON-HIFRSBDPSA-N	297.236	4.339	0	1	CIAF	
COc1ccc([C@H](C)c2cn(C)c3ccccc23)cc1	203463354	HFEXPJVKXUVZFZ-ZDUSSCGKSA-N	265.356	4.339	0	3	CIAF	
C[C@@H]1CC(=O)N(Cc2ccccc2)c2ccccc2S1	5052669	NMFSTGNJEJROKR-CYBMUJFWSA-N	283.396	4.104	0	1	CIAF	
COc1ccc2[nH]c3c(c2c1)[C@@H]1c2ccccc2[C@H]1CC3	26575845	VAOJVDQDVKCVGN-RDTXWAMCSA-N	275.351	4.352	0	1	CIAF	
CC(=N)c1c(O)n(-c2ccccc2)c2cc(Cl)ccc12	27518084	LZIHOSBKVPHWCM-UHFFFAOYSA-N	284.746	4.377	0	1	CIAF	
CCc1ccc(N2CCC[C@H](c3cccc(O)c3)C2)cc1	29466520	YGJRBOZFNLVISM-KRWDZBQOSA-N	281.399	4.339	0	1	CIAF	
c1ccc(-c2cc(-c3ccccc3)c3[nH]cnc3n2)cc1	34800849	JRQCVLBKLGJDMI-UHFFFAOYSA-N	271.323	4.292	0	1	CIAF	in-vivo
CCC[C@@H]1NC(=O)c2[nH]c3ccccc3c2-c2ccccc21	40422809	ZQIYXBNJMIDLIW-HNNXBMFYSA-N	290.366	4.420	0	1	CIAF	
Cc1cccc(N2CC[C@@H](c3ccccc3)OC2=O)c1	72116910	MYYQROWSYYOFPQ-INIZCTEOSA-N	267.328	4.083	0	1	CIAF	
Cc1ccc(CCNCc2coc(-c3cccs3)n2)cc1	72183834	HVJYTYWHBMFVGN-UHFFFAOYSA-N	298.411	4.044	0	1	CIAF	
Fc1ccccc1CNc1cc(-c2ccccc2F)ncn1	82161991	PXZSSMBCHWDPPE-UHFFFAOYSA-N	297.308	4.034	0	1	CIAF	
CC1CCC(NC(=O)c2cc3c(Cl)cccc3[nH]2)CC1	103285464	NYMJRFRRVIFTRU-UHFFFAOYSA-N	290.794	4.130	0	1	CIAF	
CCC(C)(C)c1ccc(-c2nc3nc(OC)ccc3[nH]2)cc1	586881025	JWFZZRNNOXXELF-UHFFFAOYSA-N	295.386	4.321	0	1	CIAF	
CC(=O)c1ccc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586884255	PDTMHHPUEVOKLD-XTDOFWJNSA-N	294.398	4.233	0	1	CIAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc(Cl)c(F)cc2[nH]1	586914610	WUWPGVQGFCFDKN-SDBXPKJASA-N	282.746	4.028	0	1	CIAF	
CCc1nc(C)c(-c2cc3c4c(cccc4n2)CC3)s1	587359769	JBUSCKNQKYIVAP-UHFFFAOYSA-N	280.396	4.328	0	1	CIAF	
COc1cc(C)ccc1OCc1nc2c(C)ccc(C)c2[nH]1	587563399	CVXLCDPVRLRJAB-UHFFFAOYSA-N	296.370	4.076	0	1	CIAF	
Cc1cc2c(cc1F)[C@@](C)(C(C)(C)c1ccccc1)NCC2	962143577	IHLHTIKNHATKFX-FQEVSTJZSA-N	297.417	4.473	0	1	CIAF	
CCCCC[C@H](O)/C=C/C=C/CCCCCCC(=O)O	5820763	INVCGLRLLKLTGP-SGLPGLRQSA-N	282.424	4.465	0	1	CIAF	
Clc1cccc2c(NC3CCCCC3)cnnc12	6998219	NLMQEHYSMHHGLN-UHFFFAOYSA-N	261.756	4.028	0	1	CIAF	
CC(C)C1=N[C@](C)(c2ccccc2)c2ccccc2CN1C	13600356	JQIPQDPOCSWTDD-HXUWFJFHSA-N	292.426	4.450	0	1	CIAF	
CN1c2cc(Cl)ccc2C=C2c3ccccc3N[C@H]21	27106947	LINKMOKXWJWHAZ-INIZCTEOSA-N	268.747	4.082	0	1	CIAF	
CC(=O)[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3CC[C@]12C	27318238	SQWBBFUHZKCYCT-UAFMIMERSA-N	298.426	4.398	0	1	CIAF	
OCCCCC[C@@H](O)c1ccc(-c2ccccc2F)cc1	58591066	IEWWBKXMLVLPPZ-GOSISDBHSA-N	288.362	4.079	0	1	CIAF	
CSc1ccc(-c2nccc3[nH]nc(C4CC4)c23)cc1	74388658	DABOUWHVOJOXNX-UHFFFAOYSA-N	281.384	4.224	0	1	CIAF	
COc1ccc(NC(=O)c2cc(C)ccc2C(C)C)cc1	84732499	MBOVOFKXQJOBFR-UHFFFAOYSA-N	283.371	4.379	0	1	CIAF	
Fc1ccc(C2=NO[C@H]3CCCC[C@@H]23)c(C(F)(F)F)c1	95574298	IRCHMBHSSBPTQR-PWSUYJOCSA-N	287.256	4.138	0	1	CIAF	
CN1[C@H]2CC[C@H]1[C@H](c1ccccc1)[C@H](c1ccccc1)C2	100791344	URXGPOFPBIBVGT-LWYYNNOASA-N	277.411	4.421	0	1	CIAF	
C/C=C/C=C/c1nc2cccc(OC)c2n2cccc12	169340781	BOZOOHPCCIMVTG-SALQQRKASA-N	264.328	4.085	0	1	CIAF	
COc1ccc([C@@H]2CC[C@@H](c3ccccc3)O2)cc1	219335558	SWHPMLPSMGMATL-IRXDYDNUSA-N	254.329	4.288	0	1	CIAF	
C1=C(c2nc3ccc(Oc4ccccc4)cc3[nH]2)CCO1	586913454	OULXPWNKPBQRJD-UHFFFAOYSA-N	278.311	4.116	0	1	CIAF	
C[C@@H](c1ccccc1)c1cc2c3c(cccc3n1)CC2	587214025	NGIOUHYRJFAVLX-ZDUSSCGKSA-N	259.352	4.485	0	1	CIAF	
Cc1ccc([C@@H](C)c2cnc3cccc4c3c2CC4)o1	587215796	NHIMDIYRFHRQQQ-LBPRGKRZSA-N	263.340	4.387	0	1	CIAF	
COc1cccc(C(=O)c2coc3ccc(Cl)cc23)c1	587278166	HRGXVFIENIOHSB-UHFFFAOYSA-N	286.714	4.326	0	1	CIAF	
Cc1c[nH]c([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)c1C	587528465	ZNVHMKBKKMLBBV-QGZVFWFLSA-N	295.382	4.217	0	1	CIAF	
Cc1c(C(F)(F)C(F)(F)F)[nH]c2cc(F)ccc12	587633813	MYFMXAGSANJOAN-UHFFFAOYSA-N	267.172	4.270	0	1	CIAF	
Fc1cccc2[nH]c(-c3ccccc3)c(-c3cnccn3)c12	587637109	VDBOBRZFCAQIQZ-UHFFFAOYSA-N	289.313	4.431	0	1	CIAF	
CO[C@H](C)c1ccc([C@@H]2NCCc3cc(C)c(F)cc32)cc1	962088853	GVKOUTWWYGPQON-YJYMSZOUSA-N	299.389	4.077	0	1	CIAF	
CC[C@H](c1ccccc1)n1c(O)nc2ccc(Cl)cc21	1857613602	URKZMNUSADOUAO-CQSZACIVSA-N	286.762	4.395	0	1	CIAF	
CN1C=C([C@@H]2O[C@@H]3CCCC[C@H]3C3=CCCC[C@@H]32)C=CC1	2356870242	XOTLHKFGRQIHRD-OKYOBFRVSA-N	285.431	4.056	0	1	CIAF	
Cc1ccc(C(=O)[C@@H]2CCCc3c(C)ccnc32)cc1C	14343	URTCMQOCVGQUCS-QGZVFWFLSA-N	279.383	4.310	0	1	CIAF	
CC(C)=CCOn1c(C=C(C)C)nc2ccc(C)cc21	5892580	CAGNIVULYNFLGB-UHFFFAOYSA-N	270.376	4.163	0	1	CIAF	
CCCN1CCc2cc(O)cc3c2[C@@H]1Cc1ccccc1O3	13805094	KAVZPHXMOSLALD-INIZCTEOSA-N	295.382	4.050	0	1	CIAF	
COc1cc2occc2c2oc(-c3ccccc3)cc(=O)c12	14677166	OETPQDGRJAJHMF-UHFFFAOYSA-N	292.290	4.215	0	1	CIAF	biogenic,in-vitro
CCCCCC[C@H]1CC[C@@H](CC(=O)n2cccc2)O1	15159551	PDDRLRWSUXBONZ-GJZGRUSLSA-N	263.381	4.036	0	1	CIAF	
Oc1cc(O)cc(Oc2ccc(Cl)c(Cl)c2)c1	95920684	MACRIRNSUBEWEK-UHFFFAOYSA-N	271.099	4.197	0	1	CIAF	in-vitro
COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)[C@@H]2CC[C@@H]1C2	101094814	FGRCKQKQPFBUSG-RKDXNWHRSA-N	297.181	4.350	0	1	CIAF	
CCOC(=O)C1=C(O)/C(=C\c2ccc(C(C)C)cc2)N=C1C	103540475	KKRMFXCRVMNNEN-XNTDXEJSSA-N	299.370	4.001	0	1	CIAF	
C[C@@H]1c2c([nH]c3c(Cl)cccc23)C[C@H]2CCN(C)C[C@@H]12	169373653	VEUXYGZLUPKDJO-LOWVWBTDSA-N	288.822	4.049	0	1	CIAF	
Cc1cc2c(c3[nH]c4ccccc4c13)CCOC2(C)C	238752213	DKLDWUSNYOQWHW-UHFFFAOYSA-N	265.356	4.437	0	1	CIAF	
Cc1cccc2nc([C@H]3C[C@H]3c3cccc(F)c3)[nH]c12	587160615	DUGOUQSWUPHQRV-KBPBESRZSA-N	266.319	4.282	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1-c1nc(-c2ccccc2)no1	587636661	BPNQUZUFBZTQHI-UHFFFAOYSA-N	293.301	4.332	0	1	CIAF	
c1ccc(-c2cc3c(Nc4ccccn4)nccc3[nH]2)cc1	1857533665	NXDDTPFVFSAOQQ-UHFFFAOYSA-N	286.338	4.369	0	1	CIAF	
C[C@@]12C[C@H]3C=C[C@@H]1C[C@H]1[C@H](CC14CCCC4)[C@@](O)(C3)C2	2356358573	RNHAXHSIBSSGFG-YNNDZGMISA-N	272.432	4.310	0	1	CIAF	
CC1=C2C=C3CC[C@H]4[C@](C)(CC[C@H]5C[C@]54C)[C@@H]3C[C@H]2OC1=O	2356563057	OSULXBNEGGTCCA-ZVQJROQZSA-N	298.426	4.411	0	1	CIAF	
COc1cc2[nH]c(C)c(-c3ccccc3)c(=O)c2cc1Cl	64548429	HKKWZNMLWCLVQI-UHFFFAOYSA-N	299.757	4.166	0	3	CIAF	
Oc1ccc2c(-c3nc4cc(O)ccc4o3)cccc2c1	3817709	GLVGKXBQPYTMGJ-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	in-vivo
CCOc1ccc(/C=C/c2nc3ccccc3[nH]2)cc1	4669893	XIPUIGBPOQGRIU-FMIVXFBMSA-N	264.328	4.132	0	1	CIAF	
NC[C@@H]1[C@@H](c2ccc(Cl)c(Cl)c2)[C@H]2CC[C@@H]1C2	13795183	MQWKAWWKBPNHLR-OCYKMNHNSA-N	270.203	4.082	0	1	CIAF	
CCCN1CCc2c(Cl)ccc3c2[C@H](CCC3)C1	27716633	BRAVFVMHIOBALC-CYBMUJFWSA-N	263.812	4.028	0	1	CIAF	
CCN1C(=O)C[C@@H](c2cccs2)Sc2ccccc21	95559903	HJIRLVSVEGOTEZ-AWEZNQCLSA-N	289.425	4.338	0	1	CIAF	
c1ccc(CN2[C@H]3CC[C@H]2c2c([nH]c4ccccc24)C3)cc1	195293131	PQZAXDIYQMDNRT-KXBFYZLASA-N	288.394	4.430	0	1	CIAF	
C1=C[C@H]2CC[C@H]1[C@H](c1c[nH]c3ccccc13)[C@@H]2N1CCCC1	261160468	QSYOYDXUQCIZDG-IQGAEYHTSA-N	292.426	4.312	0	1	CIAF	
CCCCC1CCC(c2nc3ccnc(OC)c3[nH]2)CC1	586883474	DFOOXBMFADPAOU-UHFFFAOYSA-N	287.407	4.431	0	1	CIAF	
Cc1cc2nc(CNc3ccccc3Cl)[nH]c2cc1C	587063031	ZRQBRLHCCJNGGA-UHFFFAOYSA-N	285.778	4.445	0	1	CIAF	
CC(C)c1c(-c2ccccn2)[nH]c2cc(F)ccc12	587636964	QZFNFSSJYONFPT-UHFFFAOYSA-N	254.308	4.492	0	1	CIAF	
CC1=C2C=C3CC[C@@H]4C[C@H](C)CC[C@]4(C)[C@H]3C[C@@H]2OC1=O	2356330109	OSCIICWICMLIDJ-OKBFQWHISA-N	286.415	4.411	0	1	CIAF	
Cc1c([C@@H](C)c2ccccc2O)c2ccccc2n1C	203463626	MMLDDFWACUNDGT-LBPRGKRZSA-N	265.356	4.344	0	3	CIAF	
Cc1ccc2c(=O)cc(-c3ccc4ccccc4c3)[nH]c2n1	6488312	DLKWDNZHLDGWPT-UHFFFAOYSA-N	286.334	4.052	0	1	CIAF	
c1ccc([C@H](c2cc3ccccc3o2)n2ccnc2)cc1	9133220	HUNAMAAZIPURJH-GOSISDBHSA-N	274.323	4.267	0	1	CIAF	
NC[C@@H]1C2CCC(CC2)[C@H]1c1ccc(Cl)c(Cl)c1	13795118	UXZPRAPQLZIHRH-NQJXSDNNSA-N	284.230	4.472	0	1	CIAF	
Clc1cccc2c1CN[C@@H](c1ccccc1)c1cccn1-2	28462170	SZSHOPAHUIMFPA-SFHVURJKSA-N	294.785	4.323	0	1	CIAF	
Fc1ccccc1-c1nc2ccccn2c1-c1cccnc1	42829270	DKXNJJOGZZPRLL-UHFFFAOYSA-N	289.313	4.202	0	1	CIAF	
Cc1ccccc1NC(=O)c1ccc2cc(O)ccc2c1	299868454	RJYWAKQVVFYGGG-UHFFFAOYSA-N	277.323	4.106	0	1	CIAF	
O=C(c1nc(Cl)ccc1Cl)c1coc2ccccc12	587280886	GOUQQGSUESFBER-UHFFFAOYSA-N	292.121	4.366	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H](c1ccc(C)cc1)CC2=O	587485544	VRQTZHYLNABWCG-SFHVURJKSA-N	296.366	4.360	0	1	CIAF	
CC[C@]1(CC(C)C)NCCc2c(OC)ccc(Cl)c21	963256131	AINOWFPLJHHDJA-MRXNPFEDSA-N	281.827	4.146	0	1	CIAF	
Cc1cc2cc(Cl)ccc2nc1C(=O)c1ccccc1	1628643	RPHQNGCQCNXMFW-UHFFFAOYSA-N	281.742	4.428	0	1	CIAF	
CCCc1c(OC2CCCC2)c2cc(C)ccc2[nH]c1=O	3648772	OWMLTFHGPONPJB-UHFFFAOYSA-N	285.387	4.110	0	1	CIAF	
COc1cc(-c2ccc(O)cc2)cc2c1CCC(C)(C)O2	13462391	KVVMGMZBPAXQME-UHFFFAOYSA-N	284.355	4.171	0	1	CIAF	biogenic,in-vitro
CC(C)c1cc(NC(=O)C(F)(F)F)cc(C(C)C)c1O	13779582	BTLZUTLQKYIVRA-UHFFFAOYSA-N	289.297	4.140	0	1	CIAF	
CCCC[C@H]1CO[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42O3	26824385	ORUQQWGDEWHMLC-FHXWZAGWSA-N	294.435	4.107	0	1	CIAF	
S=c1c2ccc(Cl)cc2nc2n1CCCCC2	27860767	HZJMNKSWEHKWFT-UHFFFAOYSA-N	264.781	4.146	0	1	CIAF	
CC1(C)CCC[C@]2(C)[C@@H](CCCO)[C@H]3CC[C@@H]2[C@H]31	28645585	SXAXQRSJBKMDGT-LBKYZSNHSA-N	250.426	4.248	0	1	CIAF	
Cc1ccc(OC(=O)/C=C/c2ccc(O)cc2)c(C(C)C)c1	103276682	OEHOKEAOLNWQNS-YRNVUSSQSA-N	296.366	4.443	0	1	CIAF	
CCc1ccc(-c2nc3cc(C)nc(C)c3[nH]2)cc1CC	586879700	PTJTUFDDAWDGHU-UHFFFAOYSA-N	279.387	4.367	0	1	CIAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc(F)c(C)c3[nH]2)cc1	586886293	FIFMHTJVJLTSCL-DIFFPNOSSA-N	298.361	4.156	0	1	CIAF	
Clc1nccc2nc([C@@H]3Cc4ccccc4S3)[nH]c12	587041493	CKEVRDPSJLUVQV-NSHDSACASA-N	287.775	4.001	0	1	CIAF	
Cc1ccc(/C=C\c2nc3ccc(F)cc3[nH]2)cc1F	587146596	SAIFBUXQDLAXPU-DAXSKMNVSA-N	270.282	4.320	0	1	CIAF	
Cc1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1	587151786	IUJFPKNKMNFSAZ-VXGBXAGGSA-N	284.309	4.421	0	1	CIAF	
CC(=O)c1c(C)[nH]c(-c2cc3c4c(cccc4n2)CC3)c1C	587212156	PAVXDNYAFMARFC-UHFFFAOYSA-N	290.366	4.148	0	1	CIAF	
CC1=CC(C)(C)N(C(C)C)C(=O)N1c1ccc(C)cc1	262616	DCZGSJMRQFPINB-UHFFFAOYSA-N	272.392	4.328	0	1	CIAF	
CC(C)c1cccc(C(C)C)c1[C@H](O)c1ccccn1	378198	DYHSTGZFOJYQKK-GOSISDBHSA-N	269.388	4.410	0	1	CIAF	
O=C(CCc1ccccc1-c1ccccc1)C(F)(F)F	96915426	VHYJEXIHAZVGSR-UHFFFAOYSA-N	278.273	4.418	0	1	CIAF	
C[C@@]12CCC(P(O)O)=CC1=CCc1cc(Cl)ccc12	100827283	WSQFYQIDRSNWBE-OAHLLOKOSA-N	294.718	4.054	0	1	CIAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc(C)c(C)c3[nH]2)cc1	586887608	INVPIGPBXJGXND-KDOFPFPSSA-N	294.398	4.325	0	1	CIAF	
Cc1ccc2c(c1)Cc1c-2nc2cccc3c2c1CC3	587215166	IKYFBVMCDVILLI-UHFFFAOYSA-N	257.336	4.213	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H]([C@H]1CC[C@H](C)C1)CC2=O	587479330	HWEDDABBYKTYFD-PRXAMGSTSA-N	288.387	4.115	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H](C1CCCCC1)CC2=O	587481573	MVKCUYYOPMLXLU-QGZVFWFLSA-N	288.387	4.259	0	1	CIAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccc(C)cc2[nH]1	587929133	GFJYEZBWCYNSGU-KUHUBIRLSA-N	292.382	4.325	0	1	CIAF	
O=C(CSCCc1ccc2ccccc2c1)C(F)(F)F	653912208	POBVYEBSXSZPDT-UHFFFAOYSA-N	298.329	4.247	0	1	CIAF	
CCCCc1ccc(Nc2nc3[nH]cnc3c(=S)[nH]2)cc1	1650288	JWQSQZFFXQPOJJ-UHFFFAOYSA-N	299.403	4.102	0	1	CIAF	
COc1cc(C(=O)O)ccc1[C@H](C)/C=C/C=C(C)C	14444339	YEIOFTMZKDEMAB-HOSRBBHYSA-N	260.333	4.019	0	1	CIAF	
C=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@H]12	26739146	RBAGUTHIQQDDMW-YSDSKTICSA-N	298.426	4.254	0	1	CIAF	
C[C@]12N[C@H](Cc3ccccc31)c1cc3ccccc3cc12	28758963	IKCJPGDSEYAVHL-UXHICEINSA-N	271.363	4.304	0	1	CIAF	
c1ccc(C[C@@H]2CN3CCC[C@H]3c3ccccc32)cc1	29232794	VKQZDROAOJIUQH-APWZRJJASA-N	263.384	4.163	0	1	CIAF	
C[C@@H](N)C1(c2cccc3ccccc23)CCCCC1	66112418	UKMRWNNKRBSVIH-CQSZACIVSA-N	253.389	4.389	0	1	CIAF	
C[C@H](Sc1ccc(C(=O)O)nc1)c1cccc(Cl)c1	169337683	BXVFZJUMBWXZDA-VIFPVBQESA-N	293.775	4.287	0	1	CIAF	
CC/C=C/C[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587480455	KJZUVIKUBDLKLD-FYJFLYSWSA-N	274.360	4.035	0	1	CIAF	
Cc1ccc2c(ccc3nc([C@@H]4C[C@H]5C=C[C@@H]4C5)[nH]c32)n1	587966224	BQFFRCMEUPFTRL-OUCADQQQSA-N	275.355	4.099	0	1	CIAF	
c1ccc(-n2cc(-c3ccnc4ccccc34)cn2)cc1	1504346	GLJRDKAYQYOCDN-UHFFFAOYSA-N	271.323	4.088	0	1	CIAF	
CCCCCCC(C)(C)OC(=O)c1cnc(Cl)cn1	5973017	VFOJQQSCGUTWAN-UHFFFAOYSA-N	284.787	4.036	0	1	CIAF	
COc1cccc2c1C[C@@H](Nc1ccc(Cl)cc1)CC2	28865569	SJCNUMGCTNOOKI-HNNXBMFYSA-N	287.790	4.318	0	1	CIAF	
CN[C@H]1C[C@H](c2ccc(F)c(Cl)c2)c2ccccc21	29482888	NNGORYSTVYQGRR-CJNGLKHVSA-N	275.754	4.275	0	1	CIAF	
c1ccc(-c2n[nH]c3ccc(-c4ccncc4)cc23)cc1	34003263	JSIJZTBLHULTDZ-UHFFFAOYSA-N	271.323	4.292	0	1	CIAF	
C[C@H](c1ccc2oc3ccccc3c2c1)n1ccnc1	96915854	YIKHJOPWKXARCS-GFCCVEGCSA-N	262.312	4.392	0	1	CIAF	
CC[C@@H](CC(C)C)NC(=O)c1cc2cc(C)ccc2o1	114428504	DONPQHNCAGUVIZ-AWEZNQCLSA-N	273.376	4.296	0	1	CIAF	
c1ccc2c(c1)[C@@H]1[C@H]3CCCC[C@@H]3[C@@H]2N2CCCC[C@@H]12	169328992	QEJMRCZGZHIZSC-GPFWEFOESA-N	267.416	4.499	0	1	CIAF	
CCCCCC[C@H](O)/C=C/CCCCCCC(=O)O	215687137	VCPKWAKPXRBLTL-VOMSXAGXSA-N	270.413	4.299	0	1	CIAF	
CC1=CC[C@H]2C3=C(CC[C@H]2C)[C@@H](O)C[C@@]2(C)CC[C@@H]1[C@@H]32	238784297	COOIOOAAKZCNGX-PQLBLCRJSA-N	272.432	4.476	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@@H]3C[C@@H]3c3cccc(F)c3)nc2c1	587162397	WQULCFRWUYBWKK-CHWSQXEVSA-N	284.309	4.421	0	1	CIAF	
COc1ccc2c(c1F)Cc1c-2nc2cccc3c2c1CC3	587212065	BGDICNGZFMDBRR-UHFFFAOYSA-N	291.325	4.052	0	1	CIAF	
Clc1nccc2nc(C=C3C4CC5CC(C4)CC3C5)[nH]c12	587965326	RDNHDQOVIHZJMR-UHFFFAOYSA-N	299.805	4.451	0	1	CIAF	
CCCC[C@H](CC)COc1cccc(-c2cnnn2C)c1	1857640021	BATBIKNKNFARFN-AWEZNQCLSA-N	287.407	4.077	0	1	CIAF	
CC1=C[C@@H](c2ccccc2)O[P@@]1(=O)c1ccccc1	1642295	ZRLGMUKNJTVGTF-QFBILLFUSA-N	270.268	4.265	0	1	CIAF	
Cc1cc(C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c2ccccc2n1	3038615	BRNOYXMDJHSFEV-QEORTHHSSA-N	296.414	4.098	0	1	CIAF	
CC(C)=CCc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O	14819707	BWCJJGGZRYKPID-SNAWJCMRSA-N	296.366	4.483	0	1	CIAF	
Cc1ccccc1[C@@H]1c2ccccc2[C@H]2NCCC[C@H]21	27440976	NWGRBFWGGWYBEZ-IPMKNSEASA-N	263.384	4.181	0	1	CIAF	
c1ccc([C@@H]2CN3CCC[C@H]3c3[nH]c4ccccc4c32)cc1	29236010	WACQXZIAOVCBLH-WMZOPIPTSA-N	288.394	4.450	0	1	CIAF	
O=c1[nH]c2cc(Nc3ccccc3)ccc2n1C1CCCC1	40810597	MNFFOJYNTBBZEF-UHFFFAOYSA-N	293.370	4.188	0	1	CIAF	
Fc1ccc([C@@H](CCn2ccnc2)Oc2ccccc2)cc1	40863066	MLUPFDACPSZZHR-GOSISDBHSA-N	296.345	4.233	0	1	CIAF	
CCOC(=O)c1cc(/C=C/c2cccc3ccccc23)on1	45289686	GMLBQMYNXPSWGA-ZHACJKMWSA-N	293.322	4.175	0	1	CIAF	
CCc1ccc2oc(-c3ccc(N)cc3Cl)cc(=O)c2c1	103086746	IWJNXRNHGXBQCP-UHFFFAOYSA-N	299.757	4.258	0	1	CIAF	
Fc1cccc2nc(CCc3cc4ccccc4o3)[nH]c12	586903785	NAGJTMHXHKXWMV-UHFFFAOYSA-N	280.302	4.233	0	1	CIAF	
Fc1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1	587153228	XFOSNDKLHWDPJH-MNOVXSKESA-N	288.272	4.251	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H]([C@@H]1CC[C@@H](C)C1)CC2=O	587479331	HWEDDABBYKTYFD-QFSBIZTOSA-N	288.387	4.115	0	1	CIAF	
O=C1C[C@](C2CCC2)(C2CC2)Oc2c1ccc1c2CCCC1	587523981	JNSQDBXENWCHSZ-FQEVSTJZSA-N	296.410	4.480	0	1	CIAF	
COc1ccc2nc3c(c(-c4ccccc4)c2c1)CCC3	7991706	WPUYPSITBWQJGY-UHFFFAOYSA-N	275.351	4.399	0	3	CIAF	
Cc1ccc(C23C[C@@H]4C[C@H](C2)CC([C@H](C)N)(C4)C3)cc1C	5814917	OUCDHLGWYZOVEX-SNCRXVCESA-N	283.459	4.489	0	1	CIAF	
Cc1ccccc1-c1n[nH]c(-c2ccc(Cl)cc2)n1	6071959	AOBQVORYICVDOJ-UHFFFAOYSA-N	269.735	4.101	0	1	CIAF	
CC(C)c1cc2ccccc2nc1SCCN(C)C	26377903	CWINCCAVZKJOHM-UHFFFAOYSA-N	274.433	4.012	0	1	CIAF	
COc1cc(-c2nc(-c3ccc(F)cc3)cs2)ccn1	30447503	FERVSCPADVZBCZ-UHFFFAOYSA-N	286.331	4.020	0	1	CIAF	
Cn1c(CCc2ccco2)nc2cc(Cl)c(Cl)cc21	36474092	IDXUQMQDTSOLEM-UHFFFAOYSA-N	295.169	4.258	0	1	CIAF	
C[C@H](C(=O)N1C=CCC1)c1cccc(Oc2ccccc2)c1	39046196	LAMPFYVJOXPKRV-HNNXBMFYSA-N	293.366	4.328	0	1	CIAF	
O[C@@]1(C(F)(F)F)c2ccccc2-c2c(C3CC3)cccc21	144777035	RBVHBJXDIMGUSC-INIZCTEOSA-N	290.284	4.343	0	1	CIAF	
COc1cc(COCCC(C)C)ccc1C(C)C	238768775	YZNXGZDLYDGAIH-UHFFFAOYSA-N	250.382	4.381	0	1	CIAF	
COc1cc2nc(C)c(-c3ccco3)c(O)c2cc1Cl	299828678	RLZJOXXKJYSWQQ-UHFFFAOYSA-N	289.718	4.171	0	1	CIAF	
CC(C)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586990391	CZCWRHSZBMYFIJ-UHFFFAOYSA-N	289.334	4.275	0	1	CIAF	
CC(C)[C@H]1Cc2c(nc3cccc4c3c2CC4)C[C@@H]1C	587215491	PCPJBMUTBUNVQD-SWLSCSKDSA-N	265.400	4.340	0	1	CIAF	
CCC(CC)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587525375	OPPKJYVXBNBSOE-KRWDZBQOSA-N	272.388	4.335	0	1	CIAF	
Cc1cc(C)cc(OCc2nc3c(C)ccc(C)c3[nH]2)c1	587563917	CCISIILOQKLDBT-UHFFFAOYSA-N	280.371	4.376	0	1	CIAF	
C1CCC([C@H](C[C@H]2CCCCN2)C2CCOCC2)CC1	1772608871	OHDUXXMFTDYBHG-MSOLQXFVSA-N	279.468	4.142	0	1	CIAF	
CC[C@@](C)(O)c1[nH]c2ccc(C(F)(F)F)cc2c1C	15924853	NKPYWMAFATXQRN-CYBMUJFWSA-N	271.282	4.113	0	3	CIAF	
CCC[C@@]1(CC)Oc2ccccc2-n2cccc2C1=O	5839071	RLQYCJQUQPOWFE-QGZVFWFLSA-N	269.344	4.001	0	1	CIAF	
CCCC1(CCC)CCC2(CCN(CCCNC)C2)CC1	26817974	HKRANXVEXMRCCA-UHFFFAOYSA-N	294.527	4.449	0	1	CIAF	
NCCc1ccc(Oc2ccccc2)c2ccccc12	28654179	UOYUFGHOHCPBAP-UHFFFAOYSA-N	263.340	4.133	0	1	CIAF	
CC/C(=C\c1cccc(F)c1)c1cc(O)cc(O)c1	45496556	YGLGOLHWMZAACM-WUXMJOGZSA-N	258.292	4.188	0	1	CIAF	
COc1ccc(/C=C/c2nc(Cl)c3ccccc3n2)cc1	49055450	YUZLJWCISAMBTR-DHZHZOJOSA-N	296.757	4.462	0	1	CIAF	
Oc1ccc(O)c([C@]2(c3ccccc3)C[C@@H]3CC[C@@H]2C3)c1	101141825	RBURFIVZIQBDSJ-MUKKUYKPSA-N	280.367	4.204	0	1	CIAF	
CC(C)n1c2c(c3c1-c1ccccc1C3=O)C(=O)C[C@H](C)C2	113430671	KLZHCUVZHUIBOR-LLVKDONJSA-N	293.366	4.045	0	1	CIAF	
Cc1c(O)ccc2c(-c3ccc(Cl)cc3)cc(=O)oc12	205875128	XOIJMYSTCXJAAV-UHFFFAOYSA-N	286.714	4.127	0	1	CIAF	
Cc1nc(C)c(-c2cc(C(C)(C)c3ccccc3)n[nH]2)s1	584904693	FAEGQXWWILYIST-UHFFFAOYSA-N	297.427	4.476	0	1	CIAF	in-vitro
Cc1cc(F)c2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc2c1	587959917	IUNVPCMAFHXCBW-KBPBESRZSA-N	280.346	4.357	0	1	CIAF	
COc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2cc1F	587960578	MJPOPFDGRYJWSD-STQMWFEESA-N	296.345	4.057	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2cnc3ccccc3c2[nH]1	587968234	WXBBBWVRCKOULT-VXGBXAGGSA-N	263.344	4.181	0	1	CIAF	
Cc1ccc(C(=O)N2CC=CC2)cc1-c1ccccc1Cl	653914444	ZRFFQNUCWAFOSS-UHFFFAOYSA-N	297.785	4.327	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@H]1c1occc1C	963238994	INVMIUCYTCGFIB-YOEHRIQHSA-N	269.388	4.334	0	1	CIAF	
CC[C@@H](C)C[C@H](C)C=C(C)c1cc(=O)c(C)c(OC)o1	2356826072	HVUSRHCOYOKILZ-NEPJUHHUSA-N	278.392	4.432	0	1	CIAF	
Cc1ccc(CN2CCC3(CCc4ccccc43)CC2)cc1	1493273	POXNDRRLMGWQKM-UHFFFAOYSA-N	291.438	4.475	0	1	CIAF	
CC(=O)O[C@]1(C(C)C)CC=C(C)[C@@H]2CCC(C)=C[C@@H]21	13381206	WHKQUVQJVJEGRK-ULQDDVLXSA-N	262.393	4.267	0	1	CIAF	
CCCC[C@H](O)C/C=C\CCCCCCCC(=O)O	14454685	JPBAMKISCJZBKR-WWRUEGTHSA-N	270.413	4.299	0	1	CIAF	
Cc1c(-c2ccc(O)cc2)oc2ccc(CCCO)cc12	14618088	OVGNAFMTPIIMIU-UHFFFAOYSA-N	282.339	4.039	0	1	CIAF	
NCCS[C@H]1c2ccccc2Oc2ccc(Cl)cc21	25971416	YTVAYDYXAJRHQN-HNNXBMFYSA-N	291.803	4.227	0	1	CIAF	
O=C(O)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1	27710938	LIOGBRNAEJMZBU-UHFFFAOYSA-N	298.729	4.095	0	1	CIAF	
CN1CC[C@]23CCCC[C@@H]2[C@@H]1Cc1ccc(Cl)cc13	100642665	YCKWYXZBMJSNNJ-HYVNUMGLSA-N	275.823	4.028	0	1	CIAF	
C[C@H]1[C@H](c2ccc(O)cc2)O[C@@H](c2ccc(O)cc2)[C@@H]1C	138220550	PIBJADPEZQHMQS-GWIYSAMLSA-N	284.355	4.183	0	1	CIAF	
COc1cc(C[C@H](C)[C@@H](C)Cc2ccccc2)ccc1O	473151238	OMABVLYCALWNNC-GJZGRUSLSA-N	284.399	4.458	0	1	CIAF	
COc1ccccc1[C@@H]1Cc2nc3cccc4c3c(c21)CC4	587214246	PUHLSGTZHHXVQY-HNNXBMFYSA-N	287.362	4.030	0	1	CIAF	
Cc1cc(Cl)cc2c(S)c(C(F)(F)F)[nH]c12	587624995	YCLKTAVHDZBUGL-UHFFFAOYSA-N	265.687	4.437	0	1	CIAF	
CC(C)(C)c1[nH]c2cccc(F)c2c1C(=O)C(F)(F)F	587633758	LDFPBSYPJCTFIH-UHFFFAOYSA-N	287.256	4.350	0	1	CIAF	
C[C@H](Cc1ccccc1)C1=Cc2ccccc2OC1	1772621871	CMOKNGXEDMWLFX-CQSZACIVSA-N	250.341	4.341	0	1	CIAF	
Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccccc1)CCC3	1857555726	MYAQRPUCXHEWEJ-UHFFFAOYSA-N	290.410	4.425	0	1	CIAF	
CCCCCC[C@@H]1c2nc(=N)[nH]c3c2[C@@H](CC3)C[C@@H]1C	2356738509	SJIJEEMIIPTZPK-AVGNSLFASA-N	273.424	4.013	0	1	CIAF	
C[C@H]1CN=C(c2ccc(Cl)cc2)c2c3ccccc3nn21	206061557	RFFAHEUGIHHUKV-NSHDSACASA-N	295.773	4.102	0	3	CIAF	
COC(=O)c1ccc(C/C=C(\C)CCC=C(C)C)c(O)c1	15120549	UYVXZGCZHSASOX-RIYZIHGNSA-N	288.387	4.414	0	1	CIAF	
Cc1cc(O)c(C(C)C)cc1[C@H]1OCCc2ccccc21	25978081	AMTBSEZODRHWRU-IBGZPJMESA-N	282.383	4.486	0	1	CIAF	
C[C@H](C(=O)OCCC1CCCCC1)c1ccccc1	27879698	FUOWMDVMTFABKS-AWEZNQCLSA-N	260.377	4.304	0	1	CIAF	
Fc1ccc2[nH]cc([C@@H]3CC[C@@H](N4CCCC4)C3)c2c1	38778626	XUQVICPWJMOKDT-TZMCWYRMSA-N	272.367	4.039	0	1	CIAF	
Cc1ccc2c(c1)CN(CC1CCCCC1)C(=S)N2	58626626	HMZDBXRHVHYUCE-UHFFFAOYSA-N	274.433	4.088	0	1	CIAF	
Oc1cccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c12	587073999	OWDHNYHMQVNBAE-UHFFFAOYSA-N	298.773	4.392	0	1	CIAF	
Fc1ccc(/C=C\c2nc3cc(Cl)cnc3[nH]2)c(F)c1	587150840	UOTGWMSMYTUUHH-RQOWECAXSA-N	291.688	4.060	0	1	CIAF	
Cc1cccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c12	587152497	ORRFMZPJGURHHP-NWDGAFQWSA-N	284.309	4.421	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3cc(Cl)ncc3[nH]2)c1	587161380	NENINOURENBPBN-MNOVXSKESA-N	287.725	4.022	0	1	CIAF	
CN(C)c1cc(F)ccc1-c1cc2c3c(cccc3n1)CC2	587214420	ZRIJDFQEBIQSTP-UHFFFAOYSA-N	292.357	4.206	0	1	CIAF	
CCC(C)(C)c1ccc(OCc2nc3cnccc3[nH]2)cc1	587565546	LUSSCJSTNZDFCB-UHFFFAOYSA-N	295.386	4.225	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(C(=O)N(CC)CC)c2c1	587643810	XMQMNTGJXFRZEG-GFCCVEGCSA-N	286.419	4.472	0	1	CIAF	
Nc1sc2cnc(F)cc2c1Nc1ccc(F)c(F)c1	1857764483	KDKAQRMCRAVQMG-UHFFFAOYSA-N	295.289	4.039	0	1	CIAF	
Cc1cc2c(cc1C)N1Cc3cc(C)c(C)cc3N(C2)C1	5552863	YGJZRQUSVCQNRV-UHFFFAOYSA-N	278.399	4.218	0	1	CIAF	
CC(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)C=C[C@H]2CCCC[C@H]21	13379236	FGKFQAXNAHZARK-ZIGSKRJUSA-N	298.382	4.080	0	1	CIAF	
CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1	13607302	KDXLDHCWXKUFFD-AATRIKPKSA-N	284.355	4.273	0	1	CIAF	
C[C@@H]1C[C@H]2[C@@H](C1)c1cc(O)ccc1O[C@H]2c1ccc(O)cc1	14972449	GBXITKZDKXHVTN-FGLZHVGKSA-N	296.366	4.361	0	1	CIAF	
O[C@@H](CCCCc1ccccc1)CCc1ccccc1	40873022	FITFAFMCWGCVDQ-IBGZPJMESA-N	268.400	4.393	0	1	CIAF	
COc1cc(C)cc2oc(=O)c(Cc3ccc(C)cc3)cc12	40893687	BYYVCBDELDRXCQ-UHFFFAOYSA-N	294.350	4.009	0	1	CIAF	
CCCCC[C@@H](C)NCc1coc(-c2cccs2)n1	72180697	YLRUXGKHODQVDD-GFCCVEGCSA-N	278.421	4.462	0	1	CIAF	
Fc1ccccc1-n1cc(-c2ccnc3ccccc23)cn1	84615550	GYLQALWWVWBMCV-UHFFFAOYSA-N	289.313	4.227	0	1	CIAF	
C[C@H]1CC=C(C(=O)O)[C@](C)(c2ccc(Cl)cc2)C1	142514950	ZEBWIYJPDQETPA-BONVTDFDSA-N	264.752	4.039	0	1	CIAF	
CCOc1ccc(/C=C/c2cc(O)cc(OCC)c2)cc1	144193522	RWTHABYONRTYAB-AATRIKPKSA-N	284.355	4.360	0	1	CIAF	
CN(C)CC/C=C(/c1cccc(Cl)c1)c1ccccn1	169349856	QOMYVEXURLCDMM-SXGWCWSVSA-N	286.806	4.118	0	1	CIAF	
Cc1cc2nc(C(=O)Cc3ccc(Cl)cc3)[nH]c2cc1C	587071067	JDRAAIGNDKXACT-UHFFFAOYSA-N	298.773	4.259	0	1	CIAF	
FC1(c2nc3ccc(Br)cc3[nH]2)CCCCC1	587131890	WEFWTMQVVSVONM-UHFFFAOYSA-N	297.171	4.454	0	1	CIAF	
Cc1ccc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2c1C	587163278	ONGBJZDNNAXWKA-UHFFFAOYSA-N	296.345	4.134	0	1	CIAF	
COc1ccc(F)cc1-c1cc2c3c(cccc3n1)CC2	587213938	TVVMRLMGNZTUMO-UHFFFAOYSA-N	279.314	4.148	0	1	CIAF	
Nc1cc(-c2nc3cc(F)c(F)cc3[nH]2)c2ccccc2c1	587252486	XINGOUZRFCZFHZ-UHFFFAOYSA-N	295.292	4.244	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@H](C)CC(C)(C)C1)O2	587410193	YSLFMOIFIUGFBV-XIKOKIGWSA-N	287.403	4.127	0	1	CIAF	
COCc1c(Cc2cccc(F)c2)[nH]c2cc(F)ccc12	587634834	SYTQDDWVILQWLD-UHFFFAOYSA-N	287.309	4.183	0	1	CIAF	
CCC1(CC)c2cccc(F)c2CCN1[C@@H]1CCSC1	962699454	IDKSOWXIPPTXJD-CYBMUJFWSA-N	293.451	4.205	0	1	CIAF	
Nc1oc2cnccc2c1Nc1cccc(C(F)(F)F)c1	1857648778	PTSDVYRCPPHQHX-UHFFFAOYSA-N	293.248	4.172	0	1	CIAF	
C[C@@H](OC(=O)C=Cc1ccccc1)c1ccccc1	2356426524	CVEWELHXJQWZIR-CQSZACIVSA-N	252.313	4.004	0	1	CIAF	
C[C]1N(C)c2ccccc2N1Cc1cccc(Cl)c1	2356870941	XRLXFUGNMVFKNV-UHFFFAOYSA-N	271.771	4.306	0	1	CIAF	
Fc1ccc(-c2cncc(-c3ccc(F)cc3)n2)cc1	45190925	DEANXDVVFLJQPY-UHFFFAOYSA-N	268.266	4.089	0	1	CIAF	
Cc1cccc(C)c1CNc1nccc2c(C)c[nH]c12	49032210	KKLCLPBWBKRAAF-UHFFFAOYSA-N	265.360	4.100	0	1	CIAF	
Clc1ccc(C2=NO[C@@H](Cc3ccccc3)C2)cc1	95585051	VKNZADDJHLWOFO-HNNXBMFYSA-N	271.747	4.076	0	1	CIAF	
Clc1cccc(Oc2cccc(NCc3cnc[nH]3)c2)c1	96177531	UQUGCILUFUDHSR-UHFFFAOYSA-N	299.761	4.468	0	1	CIAF	
Fc1cccc(F)c1C1=N[C@@H](c2cccc(Cl)c2)CO1	103291705	DZYDDNFYURNGQB-CYBMUJFWSA-N	293.700	4.136	0	1	CIAF	
CCC1=C(O)C(C)(C)[C@@H](c2ccc(Cl)cc2)OC1=O	104080725	MYHAROHYJJDOJK-CYBMUJFWSA-N	280.751	4.186	0	1	CIAF	
C[C@@]12C=Cc3occc3[C@H]1CC[C@]13C[C@H](O)[C@H](CC[C@@H]12)C3	169304520	CFQVCHDGVRHXNM-LSSVJDRFSA-N	284.399	4.357	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2C[C@H]3CCN2[C@@H]13	169716326	GZWGAKOZADNOEU-UJWQCDCRSA-N	269.432	4.361	0	1	CIAF	
Cc1cncc2[nH]c(-c3ccc(C4CCC4)cc3)nc12	586880711	PUVBCMGWBWNWQD-UHFFFAOYSA-N	263.344	4.201	0	1	CIAF	
CCc1ccc2nc(-c3cc(S)ccc3F)[nH]c2c1	587143074	VDKKWLFYPAPEIM-UHFFFAOYSA-N	272.348	4.220	0	1	CIAF	
Fc1ccc(/C=C/c2nc3cc(Cl)ncc3[nH]2)c(F)c1	587147726	AUROSSOGZMMQEL-DUXPYHPUSA-N	291.688	4.060	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3cc(F)cc(F)c3[nH]2)c1	587161301	MMUJPJIASQQVGX-NEPJUHHUSA-N	288.272	4.251	0	1	CIAF	
CC(C)OC(=O)c1ccc2ccc(-c3ccccc3)nc2c1	95600320	ABQPPIBZWMIQBW-UHFFFAOYSA-N	291.350	4.467	0	3	CIAF	
Nc1nnc2c([nH]c3ccccc32)c1-c1ccccc1Cl	13580546	FXKYVIMVUQWALT-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
COc1ccc2c(c1)[C@@H](CCCN1CCCCC1)CCC2	13759835	VPFKRKYVDOVZFI-MRXNPFEDSA-N	287.447	4.381	0	1	CIAF	
c1ccc2c(c1)[nH]c1c(-c3ccsc3)nccc12	29332834	AJSHKOWTGJMCFA-UHFFFAOYSA-N	250.326	4.445	0	1	CIAF	
COc1ccccc1/C=C/c1cc(C)c(O)c(C)c1	29551415	RGPFZCJJXYTGMX-CMDGGOBGSA-N	254.329	4.188	0	1	CIAF	
CCOC(=O)C(C)=C=C(c1ccccc1)c1ccccc1	40827884	UPIFKAFMJSKJSC-UHFFFAOYSA-N	278.351	4.227	0	1	CIAF	
c1ccc2c(c1)CCCc1cnc3nc4ccccc4n3c1-2	45299586	BDSDYQDXMAVIKR-UHFFFAOYSA-N	285.350	4.038	0	1	CIAF	
CC(=O)CC[C@H]1C(C(=O)O)=CC[C@H]2C(C)(C)CCC[C@@]21C	85647729	XEZFYRLYOQMUJU-RLFYNMQTSA-N	292.419	4.219	0	1	CIAF	
Cc1cc2nc(-c3cncc(C(F)(F)F)c3)[nH]c2cc1C	587115023	DRDAUAKXJJEMAU-UHFFFAOYSA-N	291.276	4.261	0	1	CIAF	
c1ccc(COCc2cc3c4c(cccc4n2)CC3)cc1	587212461	AEHXDZKQBDFMAD-UHFFFAOYSA-N	275.351	4.050	0	1	CIAF	
CSc1ccc(-c2csc([C@@H]3CCOC3)n2)cc1	587924535	BQHPQPXJYWJURF-LLVKDONJSA-N	277.414	4.036	0	1	CIAF	
Cc1ccc([C@H]2CC(=O)c3ccccc3N2)cc1C	1857652272	GJPOUCMIQJPHMX-MRXNPFEDSA-N	251.329	4.043	0	1	CIAF	
CC[C@@H](O)[C@H]1CC=CCC=CCCCCCCCC(=O)O1	2356559833	JEWULUYLEVWRFY-IAGOWNOFSA-N	294.435	4.306	0	1	CIAF	
CC(=O)OC[C@]1(C)[C@H]2C=C(C)CCC=C(C)CC[C@H]21	2356784480	OSXSEGWPFKBNJD-IKGGRYGDSA-N	262.393	4.268	0	1	CIAF	
CC1=CN(CCc2ccc(O)cc2)C=C2[C]1CC[C@H]2C	2356807253	SUIHIQZKYSFTGJ-CYBMUJFWSA-N	268.380	4.042	0	1	CIAF	
CCSc1ccc(-c2cnccn2)c2c1C(=O)C[C@H](C)C2	26422	LGRQUGHDTPHNOB-LLVKDONJSA-N	298.411	4.021	0	1	CIAF	
CC(C)CCN1CCC[C@@H](Nc2cccc3cnccc23)C1	28641917	XKFVECMYSQQWFL-QGZVFWFLSA-N	297.446	4.157	0	1	CIAF	
Cn1c2c(c3cccc(O)c31)CSc1cc(F)ccc1-2	34801465	FAYWWZHEARMADZ-UHFFFAOYSA-N	285.343	4.296	0	1	CIAF	
c1ccc([C@@H]2CN3CCCC[C@@H]3c3ccccc32)cc1	36271782	RDHQAERKGRHFCB-RBUKOAKNSA-N	263.384	4.359	0	1	CIAF	
c1ccc(N(CCOc2cccnc2)c2ccccc2)cc1	103290681	BBFPGBWHQRWIPV-UHFFFAOYSA-N	290.366	4.299	0	1	CIAF	
Cc1cc(Br)cc2nc(C3=CCCC3)[nH]c12	586884374	PFWZGJVTFRIFBM-UHFFFAOYSA-N	277.165	4.201	0	1	CIAF	
CC[C@H](Oc1ccccc1F)c1nc2c(C)nc(C)cc2[nH]1	587156220	QPHIBEBIPMIITR-AWEZNQCLSA-N	299.349	4.244	0	1	CIAF	
CNc1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587212924	MLSHRYNSNAOTNS-UHFFFAOYSA-N	260.340	4.042	0	1	CIAF	
O=C1C[C@@H](c2cccc(F)c2)Oc2c1ccc1c2CCCC1	587504765	NIIXBNUQTKQIBN-SFHVURJKSA-N	296.341	4.411	0	1	CIAF	
CCCC[C@H](CC)COc1cccc(-c2cnn(C)n2)c1	1857754883	SDLOIEPJFJPTNR-AWEZNQCLSA-N	287.407	4.077	0	1	CIAF	
CC[C@@H]1CCC[C@](C)(COC(C)=O)[C@@H]2C=C[C@H](C)[C@@H]21	2356339462	NCEKMDWUHDFBPC-IIHMKKKESA-N	264.409	4.204	0	1	CIAF	
CC=C1C([C@]2(C)CCCC(C)(C)C2)=CC[C@@H]2CO[C@@H](O)[C@@H]12	2356415044	YDZSKTWMPFQAFE-VVHMCBODSA-N	290.447	4.450	0	1	CIAF	
CC[C@@H]1C[C@@H]2C(C)=C[C@@H]3CCCC[C@H]3[C@]2(C)C(=O)O1	2356699682	DOVJKETUGTWKML-GHYKFQNRSA-N	262.393	4.101	0	1	CIAF	
Oc1cccc(-c2cccc(-c3cccc(O)c3)c2)c1	26273021	UJNTWAUMOIDXLD-UHFFFAOYSA-N	262.308	4.432	0	1	CIAF	
CSc1ccc(N(C)c2nc(C)nc3ccccc23)cc1	35856677	DUEOFWOYVUMCKC-UHFFFAOYSA-N	295.411	4.428	0	1	CIAF	
Cc1c(Cc2ccccc2)c(=O)c2cc(Cl)ccc2n1C	64527399	YBWUTNZSWUAIRB-UHFFFAOYSA-N	297.785	4.091	0	1	CIAF	
CCn1ccc2c3[nH]c(-c4ccccc4)cc(=O)c3ccc21	66111712	SWKGWEYHBTXOEH-UHFFFAOYSA-N	288.350	4.170	0	1	CIAF	
c1nc(NC2CCCC2)c2cc(-c3cncs3)ccc2n1	299852539	UIVBIWLDRWZDHF-UHFFFAOYSA-N	296.399	4.108	0	1	CIAF	
Cc1ccc2nc(C[C@@H](N)c3ccccc3Cl)[nH]c2c1C	587057159	NZFLKFQEOBHZEX-CQSZACIVSA-N	299.805	4.076	0	1	CIAF	
C[C@H]1CCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587525414	POIHIZHUNVSUNC-DJJJIMSYSA-N	284.399	4.480	0	1	CIAF	
CCC[C@@H](c1nc2cc(Cl)ncc2[nH]1)C(C)C	587956005	XVKMWBCRYHHRPD-SECBINFHSA-N	251.761	4.151	0	1	CIAF	
CCCc1ccc(O)c(-c2ccc3c(c2)C[C@@H](C)O3)c1	1857591213	CBVWWHZVDACKQL-GFCCVEGCSA-N	268.356	4.335	0	1	CIAF	
C[C@]1(O)CCC[C@]2(C)[C@@H]3CC[C@]4(C)CCO[C@H]4C3=CC[C@H]12	2356719712	FWTKVIBNWCLLSZ-RSQDCSKSSA-N	290.447	4.079	0	1	CIAF	
CC(=O)OCC1=CC[C@@]2(C)C[C@H]1[C@]1(C)CCC[C@@]12C	2356765840	RNPCIAPLYQGCAJ-LTIDMASMSA-N	262.393	4.102	0	1	CIAF	
C[C@@](O)(c1ccccc1)c1nc(-c2ccccc2)cs1	61906464	FUQQDNHZCBMGDV-QGZVFWFLSA-N	281.380	4.066	0	3	CIAF	
C[C@]12CC[C@@H]3[C@H](C(=O)C=C4CCCC[C@@]43C)[C@H]1CCC2=O	38780073	SVDSXMKJDCDWLU-ACJWMLNOSA-N	286.415	4.087	0	1	CIAF	
CC[C@@H](O)CCCCC/C=C\CCCCCCCC(N)=O	64539529	VSAYDYGAVLWUIT-MAVJXHJTSA-N	297.483	4.480	0	1	CIAF	
Cc1ccccc1Nc1nc(C(=O)O)cc2sccc12	66099768	JPCCICVSFHLQEU-UHFFFAOYSA-N	284.340	4.047	0	1	CIAF	
COc1cccc(-c2nc(CNc3ccccc3C)co2)c1	72183527	KCJFWXCUJOECHC-UHFFFAOYSA-N	294.354	4.271	0	1	CIAF	
C[C@@]1(Cc2ccccc2)CC(c2ccc(Cl)cc2)=NO1	95584169	VQZLZKMDVOHZKK-QGZVFWFLSA-N	285.774	4.466	0	1	CIAF	
O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)NC1CCCCCCC1	100915369	KBUVFTNXUZAZSD-RBSFLKMASA-N	263.425	4.042	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@]1(CC=C(C)CC1)CC2=O	587483628	RFEQNFLPZYKKDC-GOSISDBHSA-N	286.371	4.179	0	1	CIAF	
Nc1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12	587629992	CNMMLMSSVCPLEG-UHFFFAOYSA-N	278.689	4.349	0	1	CIAF	
FC(F)c1cc2c(s1)CCN1Cc3ccccc3C[C@H]21	1857748283	BXUGADBYBBKNEO-CYBMUJFWSA-N	291.366	4.341	0	1	CIAF	
CC[C@H]1OC(=O)CCCCCCCC=CCC=CC[C@H]1O	2356440525	FYQCXLILPFHHCJ-IAGOWNOFSA-N	294.435	4.306	0	1	CIAF	
COc1cccc2c(Nc3ccccc3C)ccnc12	5161345	SWIYBRDDDUUPGB-UHFFFAOYSA-N	264.328	4.295	0	1	CIAF	
O=C1Cc2c([nH]c3ccc(Cl)cc23)-c2sccc2N1	13532147	IUCQPIROBHBEID-UHFFFAOYSA-N	288.759	4.044	0	1	CIAF	
Oc1ccc(-c2ccc3cc(O)ccc3c2)c(F)c1	13645034	MAFQDFZNSVYFEW-UHFFFAOYSA-N	254.260	4.057	0	1	CIAF	in-vivo
C[C@@H]1[C@@H](c2ccc(O)cc2)O[C@H](c2ccc(O)cc2)[C@H]1C	15054425	PIBJADPEZQHMQS-BMEPFDOTSA-N	284.355	4.183	0	1	CIAF	
CCc1cccc2c1C(=O)C[C@@H](c1ccccc1)N2C	26652499	KQXOPOSUEKWATA-INIZCTEOSA-N	265.356	4.013	0	1	CIAF	
CCCn1c(-c2cccc(O)c2)c(C)c2ccc(O)cc21	29226632	OCAZNUZXXITYAU-UHFFFAOYSA-N	281.355	4.438	0	1	CIAF	
O=C1c2ccccc2CC[C@@H]1C1=Cc2ccccc2CC1	71418574	CCHGZPPHFJLUSO-LJQANCHMSA-N	274.363	4.462	0	1	CIAF	
CN(C)[C@]1(C)Cc2ccccc2[C@@H](c2ccccc2)C1	84726839	YWARPDQQESVVJE-RTBURBONSA-N	265.400	4.085	0	1	CIAF	
OC1=C2C(=Nc3ccccc3N[C@@H]2c2ccncc2)CCC1	100640533	BJMBXINYGMLQCJ-GOSISDBHSA-N	291.354	4.317	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2ccc3ncccc3c2[nH]1	586886472	BYGZGWFMVDBXGR-ZBEGNZNMSA-N	251.333	4.015	0	1	CIAF	
CC[C@H](C)n1cc(Cl)c(-c2nc3c(C)cccc3[nH]2)n1	587080104	RDZBWTVRRHCMIZ-JTQLQIEISA-N	288.782	4.359	0	1	CIAF	
Fc1ccccc1CCc1nc2ccc(Cl)cc2[nH]1	587150993	WEJTYAGHSFHLGG-UHFFFAOYSA-N	274.726	4.141	0	1	CIAF	
Nc1c(-c2nc3cccc(F)c3[nH]2)ccc2ccccc12	587253633	MRJZLIDPPUXBIA-UHFFFAOYSA-N	277.302	4.104	0	1	CIAF	
Cc1nc(-c2cc3c4c(cccc4n2)CC3)c(C)s1	587359785	JCXGPCYWNKYMOU-UHFFFAOYSA-N	266.369	4.074	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@]1(CC[C@H]1C(C)C)CC2=O	587484618	TWOXHNWOTPDHMH-KSSFIOAISA-N	288.387	4.115	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1C(=O)N[C@@H](C)c1ccccc1	587636000	WOCDZPRAIPVVKW-NSHDSACASA-N	296.345	4.106	0	1	CIAF	
FC(F)(F)c1cnc2[nH]c(CC3CCCCCC3)nc2c1	587960934	NXGQZSGQHMEZAM-UHFFFAOYSA-N	297.324	4.490	0	1	CIAF	
COc1ccc2oc(=O)cc(-c3ccc(Cl)cc3)c2c1	1772647989	SAKMPEASNOQTBI-UHFFFAOYSA-N	286.714	4.122	0	1	CIAF	
CCCC1(CCC)CCC2(CCN(CCCN)C2)CC1	26745830	QBGWVNFVXGAMCV-UHFFFAOYSA-N	280.500	4.188	0	1	CIAF	
Cc1cnc(-c2ccc(N3CCCCCC3)nc2)c(C)c1	45256217	FGLRCGOWKMIOPR-UHFFFAOYSA-N	281.403	4.141	0	1	CIAF	
CCCCC[C@H](O)c1cc(C)ccc1/C=C/CC(=O)O	49032280	UPEPIFABRQWHTB-MOEXGYKKSA-N	276.376	4.097	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2cccc3sccc23)C1	137029743	RLPCKFFTXOAFOK-QGZVFWFLSA-N	279.408	4.479	0	1	CIAF	
CCO[C@@H](c1ccc(Cl)cc1)[C@H](C)C1CCNCC1	169329757	KPBIBLBDUBEQTM-MLGOLLRUSA-N	281.827	4.053	0	1	CIAF	
Cc1ncsc1CCc1nc2cc3ccccc3cc2[nH]1	587027690	FZPMIOZACBYLMT-UHFFFAOYSA-N	293.395	4.266	0	1	CIAF	
Cc1c(F)cc(-c2nc3c(C)cnc(Cl)c3[nH]2)cc1F	587133017	NWVIOGIQJLGDJZ-UHFFFAOYSA-N	293.704	4.173	0	1	CIAF	
CCCC/C=C\c1nc2c(C)c(Br)cnc2[nH]1	587966264	UEDLPMIRZKDQDU-SREVYHEPSA-N	294.196	4.232	0	1	CIAF	
COc1cccc([C@@H]2CC[C@@H](c3ccccc3)O2)c1	1857760817	VQVATVPHIAZNKH-IRXDYDNUSA-N	254.329	4.288	0	1	CIAF	
c1csc(CNc2nccc3[nH]c4ccccc4c23)c1	40973781	GTBMANUVWDTQIY-UHFFFAOYSA-N	279.368	4.390	0	1	CIAF	
Cc1ccc(-c2cc(NCc3ccccc3)ncn2)cc1	82161029	IKUCRLAPJCGQQA-UHFFFAOYSA-N	275.355	4.064	0	1	CIAF	
Nc1nc2ccc(OCCCCc3ccccc3)cc2s1	96922373	FMTUKWCESFPBNC-UHFFFAOYSA-N	298.411	4.280	0	1	CIAF	
Oc1c2c(c(O)n1-c1ccc3ccccc3c1)[C@H]1C=C[C@H]2C1	169718580	FHWJJPSAQQZCSI-KBPBESRZSA-N	289.334	4.182	0	1	CIAF	
CC/C=C\C[C@@H](O)/C=C/C=C\CCCCCCC(=O)O	238753715	LUZYMVXBIJSYFM-MLZVCAFGSA-N	280.408	4.241	0	1	CIAF	
CCCCC1CCC(c2nc3ccc(C(=N)N)cc3[nH]2)CC1	586889458	LOCDPTURWWOSGZ-UHFFFAOYSA-N	298.434	4.311	0	1	CIAF	
Cc1cc2nc(-c3c(C)oc4c3C(=O)CCC4)[nH]c2cc1C	586904641	XEZWHIXDWDRXCH-UHFFFAOYSA-N	294.354	4.267	0	1	CIAF	
CC[C@@H](C)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587522616	JGZVXWKVAJHAEB-XIKOKIGWSA-N	272.388	4.335	0	1	CIAF	
CCCC/C=C\c1nc2cc(Cl)c(Cl)nc2[nH]1	587965153	HNQOAZOVLJGRAV-WAYWQWQTSA-N	270.163	4.468	0	1	CIAF	
N[C]1SC2=C(CCCC2)N1Cc1ccc(Cl)cc1	2356873964	FFBHZUUSHLTDDC-UHFFFAOYSA-N	279.816	4.080	0	1	CIAF	
CN(C1CC1)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1	13832628	LQGYIAVQZBPJLD-UYAOXDASSA-N	277.411	4.228	0	1	CIAF	
CCOCc1nc2cc(C)c(C)cc2nc1-c1ccccc1	26273869	VXXMBCLLMNFYRJ-UHFFFAOYSA-N	292.382	4.450	0	1	CIAF	
C[C@H]1c2c([nH]c3c(Cl)cccc23)C[C@@H]2CCN(C)C[C@@H]21	73164929	VEUXYGZLUPKDJO-NTZNESFSSA-N	288.822	4.049	0	1	CIAF	
O=C(Nc1ccccc1)OCCCCc1ccccc1	103286264	IQVZZJPUEJCNKU-UHFFFAOYSA-N	269.344	4.258	0	1	CIAF	
CCCCCc1c(CCCCCN)c2ccccc2[nH]c1=N	473121616	QBQAKFCVIGEJKR-UHFFFAOYSA-N	299.462	4.052	0	1	CIAF	
CCCCCc1cc2cc(CCCCCN)ccc2[nH]c1=N	473121712	QXLCSSGVQHFZIT-UHFFFAOYSA-N	299.462	4.052	0	1	CIAF	
Clc1cc(-c2nc3ccccc3[nH]2)c2ccccc2n1	587085229	NQSYEMCRELYYHM-UHFFFAOYSA-N	279.730	4.432	0	1	CIAF	
CC/C=C/[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587819075	KSCPNMKKSUBOML-UDWPIJBLSA-N	298.199	4.130	0	1	CIAF	
Nc1ncc(-c2ccc(Cl)cc2)c(-c2ccccc2)n1	1772649481	PWZHOYLENZSRMW-UHFFFAOYSA-N	281.746	4.046	0	1	CIAF	
CC(=O)OC(C)(C)[C@@H]1CC[C@@]2(C)C=CC=C(C)[C@H]2C1	2356339958	CSOYZQWCIGODIW-BFYDXBDKSA-N	262.393	4.267	0	1	CIAF	
CCC[C@H](C)c1oc(=O)c(C[C@@H](C)CC)cc1C	2356792467	JTEPOCODFJKCCN-RYUDHWBXSA-N	250.382	4.440	0	1	CIAF	
[CH]1C=CC(Cc2ccccc2)=CN1Cc1ccccc1	2356815278	XIQZQUOTDFMIDA-UHFFFAOYSA-N	260.360	4.347	0	1	CIAF	
C[C@]1(c2ccccc2)C[C@H]2C[C@H](c3ccccc3)N1O2	5677129	OHDUOGAHBVEMMM-KZNAEPCWSA-N	265.356	4.053	0	3	CIAF	
COc1ccc(N(C)c2ncnc3sc(C)c(C)c23)cc1	40954355	RPQUMCULSRSWFT-UHFFFAOYSA-N	299.399	4.085	0	1	CIAF	
CC(C)=CCC/C(C)=C\CC[C@@]1(C)OC(=O)[C@H]2C[C@@H]21	102934139	OFZWRXHQZSEPAU-LIFIYDJSSA-N	262.393	4.411	0	1	CIAF	
c1ccc(N2N=N[C@H]3[C@H]4C[C@@H]([C@H]5c6ccccc6[C@H]45)[C@H]32)cc1	195481187	UKTVKFFIDCNWLV-DTXAGUPXSA-N	287.366	4.142	0	1	CIAF	
Cc1cccc(C)c1Cn1cc(C)c2ccc(C(=O)O)cc21	203422154	FBLDZCRGMITXAP-UHFFFAOYSA-N	293.366	4.313	0	1	CIAF	
Fc1cc(F)c2[nH]c([C@@H]3C[C@]34CCc3ccccc34)nc2c1	586883282	AJRBTZGDRSJKEA-UGSOOPFHSA-N	296.320	4.213	0	1	CIAF	
Cc1cnc2nc(-c3ccc(-c4nccs4)cc3)[nH]c2c1	587024213	YUDQXDKATSXNDS-UHFFFAOYSA-N	292.367	4.057	0	1	CIAF	
CC[C@@H](c1ccccc1)[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587406638	SYYUNRCZGCZOIK-KBXCAEBGSA-N	295.382	4.105	0	1	CIAF	
O=C1C[C@H](C2CCCCC2)Oc2c1ccc1c2CCCC1	587523334	HVJAESWLSAUBQD-GOSISDBHSA-N	284.399	4.480	0	1	CIAF	
CC[C@H](C)c1nc2cc(C(F)(F)F)c(F)cc2[nH]1	587955390	IOWYZXIXMNNMJF-LURJTMIESA-N	260.234	4.234	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@H]2c1ccc(F)c(C)c1F	963010361	NOQGMSLGCBSVQI-HNNXBMFYSA-N	293.382	4.187	0	1	CIAF	
COc1c2c(cc3c(C)coc13)[C@H](C)C[C@H](C)C2=O	2356383642	SQUOHRYRKFQYDH-BDAKNGLRSA-N	258.317	4.076	0	1	CIAF	
c1ccc2c(c1)Cc1cc(OCCN3CCCCC3)ccc1-2	26579500	PJXDXUAOGAIRGD-UHFFFAOYSA-N	293.410	4.123	0	1	CIAF	
CC(C)c1cccc2c([C@H](O)C3CC3)cc(C(=O)O)c-2c1	26716471	ZUARCLPPMSRYAJ-QGZVFWFLSA-N	284.355	4.056	0	1	CIAF	
C[C@]12N[C@H](Cc3c1ccc1ccccc31)c1ccccc12	28757545	NJEBIXHGDABDOI-WOJBJXKFSA-N	271.363	4.304	0	1	CIAF	
CC(C)(C)c1ccc(SCCc2c[nH]cn2)cc1	49112457	PQPVHIHIJVIEQG-UHFFFAOYSA-N	260.406	4.042	0	1	CIAF	in-vivo
C/C(=C\CN(C)Cc1ccccc1)c1ccccc1	73163029	WBOWXDJKRSQWJC-DTQAZKPQSA-N	251.373	4.222	0	1	CIAF	
c1ccc(COc2cc3c4ccccc4nc-3c[nH]2)cc1	100640606	FUULVCWWUPGUMY-UHFFFAOYSA-N	274.323	4.247	0	1	CIAF	
c1ccc2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1	586891441	QZMPUOMTHHXJEQ-MRHIQRDNSA-N	252.361	4.031	0	1	CIAF	
CC(C)Oc1ccc2nc(/C=C\c3ccc(N)cc3)[nH]c2c1	587251762	MZKORCNMVDELRA-YHYXMXQVSA-N	293.370	4.103	0	1	CIAF	
Cc1cc2nc(-c3ccc(OC4CCC4)cc3)[nH]c2c(C)n1	587951098	JAJTZIAIGUMAFE-UHFFFAOYSA-N	293.370	4.173	0	1	CIAF	
O=C(Cn1ccc2c3ccccc3nc-2c1)c1cccs1	1772607299	WWRVOAYKKKEVJY-UHFFFAOYSA-N	292.363	4.086	0	1	CIAF	
CC1=C[C]2N(C=C1)C=C(C)N2Cc1ccc(Cl)cc1	2356862620	AMIMQSUUWZCLSB-UHFFFAOYSA-N	271.771	4.282	0	1	CIAF	
Cc1cc(C)c(Nc2cc(C)nc(Cl)n2)c(C)c1	3625538	JVKXCSGGLQSXLA-UHFFFAOYSA-N	261.756	4.107	0	1	CIAF	
CN(C)[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)cc2)C1	26821395	FNSGKKGXUCTTRV-WMZOPIPTSA-N	285.818	4.348	0	1	CIAF	
CN(C1CC1)[C@H]1Cc2ccccc2[C@H](c2ccccc2)C1	26829639	LQGYIAVQZBPJLD-ICSRJNTNSA-N	277.411	4.228	0	1	CIAF	
CN1Cc2ccccc2[C@@H](c2ccc3sccc3c2)C1	34640045	MHFUBIDIXOMIAL-QGZVFWFLSA-N	279.408	4.479	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/C=C/C(N)=O	45336890	HEWHJSZFNDQPQW-YKXWRRLFSA-N	261.409	4.447	0	1	CIAF	
CN(C)[C@@H]1CC[C@H](c2c[nH]c3c(Cl)cccc23)C1	64448960	PDSOEIDGYRDWNS-WDEREUQCSA-N	262.784	4.019	0	1	CIAF	
FC(F)(F)c1cccc(C(F)(F)F)c1Cc1ncc[nH]1	95559524	GXDIEWFQYIHFCO-UHFFFAOYSA-N	294.198	4.038	0	1	CIAF	
O=C(NCSc1ccccc1)OC/C=C/c1ccccc1	103286365	NHBFHVHXCCTXPK-JXMROGBWSA-N	299.395	4.176	0	1	CIAF	
Clc1ccc(C2(c3nc4cccnc4[nH]3)CCC2)cc1	587073370	DBQWGQDGNIUUHD-UHFFFAOYSA-N	283.762	4.081	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(-c3cnn(C)c3)c(C)c2c1	587642868	PIDLECHLHYQRHA-NSHDSACASA-N	267.376	4.390	0	1	CIAF	
COc1cnc(C(=O)CCCCCCc2ccccc2)o1	653767925	TWFNMYITMVUECE-UHFFFAOYSA-N	287.359	4.059	0	1	CIAF	
CC(=O)OC(C)(C)[C@@H]1CC[C@]2(C)C=CC=C(C)[C@H]2C1	2356339960	CSOYZQWCIGODIW-INMHGKMJSA-N	262.393	4.267	0	1	CIAF	
Cc1c2c(cc3c1[nH]c1ccccc13)[C@H](C)N(C)CC2	1620768	BZHXRFNKJQZSGN-LBPRGKRZSA-N	264.372	4.178	0	1	CIAF	biogenic
CCOP(=O)(OCC)C(=O)Oc1ccc(Cl)cc1	3653666	UPNZNUZWFKDCQK-UHFFFAOYSA-N	292.655	4.105	0	1	CIAF	
COc1c(CC=C(C)C)c2ccc(=O)oc2c2ccoc12	14589602	VHPLQIPIBDLSOK-UHFFFAOYSA-N	284.311	4.057	0	1	CIAF	
CN[C@H]1CC[C@@H](c2ccc(F)c(OC)c2)c2ccccc21	29327336	OPNWBQBGQDRXPF-GUYCJALGSA-N	285.362	4.021	0	1	CIAF	
O=C(CCCCCO)c1ccc(-c2ccccc2)cc1	33962848	NEHOHNHDRJCGMS-UHFFFAOYSA-N	268.356	4.089	0	1	CIAF	
O=C1CCC2(CCCCC2)c2sc(-c3cn[nH]c3)cc21	84616799	CXCJWJBYPDFYHB-UHFFFAOYSA-N	286.400	4.317	0	1	CIAF	
Nc1cc(/C=C/c2c[nH]c3ccccc23)nc2ccccc12	96914086	RPOSRVWBRSKEKE-MDZDMXLPSA-N	285.350	4.469	0	1	CIAF	
Cc1c(F)ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3)[nH]c12	587160482	CNCXNJRUPOJJIY-OLZOCXBDSA-N	284.309	4.421	0	1	CIAF	
CC[C@]1(c2ccc(C)cc2)CC(=O)c2cc(C)cc(N)c2O1	587402770	HOHNJDBDTLJMHT-LJQANCHMSA-N	295.382	4.156	0	1	CIAF	
Cc1cnc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1	587534095	ATPKXGFCXVDDQM-HNNXBMFYSA-N	299.395	4.037	0	1	CIAF	
CCCCN(CCCC)[C@H]1C[C@@H]1c1ccccc1O	28099948	VUAMCXQYBIHJJP-CVEARBPZSA-N	261.409	4.150	0	1	CIAF	
Clc1ccc2c(c1)CN1CN2Cc2cc(Cl)ccc21	34494014	DUYLDOHSHDZONW-UHFFFAOYSA-N	291.181	4.291	0	1	CIAF	
Clc1ccc([C@H]2ON=C(c3ccccc3Cl)O2)cc1	45496759	MOMOSYWCDUHZTO-CQSZACIVSA-N	294.137	4.401	0	1	CIAF	
c1ccc(Cc2nc3ccccc3c3cc[nH]c23)cc1	71297081	PWTJJPSHOLKBPE-UHFFFAOYSA-N	258.324	4.307	0	1	CIAF	
CCCCc1c(OC(=O)N(C)C)ccc2ccccc12	84706328	CSRKIQBQFVCYTJ-UHFFFAOYSA-N	271.360	4.243	0	1	CIAF	
Oc1ccc(-c2ccc(-c3ccc(O)cc3F)o2)c(F)c1	95592355	IBTQQJVHKYBJEU-UHFFFAOYSA-N	288.249	4.303	0	1	CIAF	
CC(C)[C@](C)(O)c1nc2ccc(Oc3ccccc3)cc2[nH]1	586885909	DLAAZVWFPDIAPZ-SFHVURJKSA-N	296.370	4.219	0	1	CIAF	
Cc1nc(C2CC2)sc1-c1nc2ccc(F)c(C)c2[nH]1	587011063	BOQZEQFOSDXLRE-UHFFFAOYSA-N	287.363	4.320	0	1	CIAF	
Cc1nccc2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc12	587074740	WVCZRLBFDORAKZ-UHFFFAOYSA-N	297.789	4.194	0	1	CIAF	
Nc1cc(-c2nc3cncc(Cl)c3[nH]2)c2ccccc2c1	587251343	DKVJSSJPVDMBOG-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
Cc1c(-c2cc(C(=O)O)ccc2F)[nH]c2cc(F)ccc12	587634995	XOTXOPPLBLDDHX-UHFFFAOYSA-N	287.265	4.120	0	1	CIAF	
CN(C/C=C/c1cccs1)Cc1cccc2cc[nH]c12	1772584526	RSOGWCMIEBNAHG-XVNBXDOJSA-N	282.412	4.375	0	1	CIAF	
c1ccc([C@@H](c2cc3ccccc3o2)n2ccnc2)cc1	3780729	HUNAMAAZIPURJH-SFHVURJKSA-N	274.323	4.267	0	1	CIAF	
CN(Cc1cccc(-c2ccccc2F)c1)C1CCOCC1	20418834	KIAIHDWJYLKSEU-UHFFFAOYSA-N	299.389	4.104	0	1	CIAF	
COc1ccccc1-c1ccnc(-c2cc(C)ccn2)c1	26815537	TVEBGUSEHAYPOT-UHFFFAOYSA-N	276.339	4.128	0	1	CIAF	
Clc1ccc([C@@H](c2cccnc2)N2CCCCC2)cc1	72102701	JOLUAMCIRBKGCH-KRWDZBQOSA-N	286.806	4.310	0	1	CIAF	
Cc1cccc2c([C@@H](O)c3cn(C)c4ccccc34)c[nH]c12	72138403	CNWLCSFBLKXTKU-LJQANCHMSA-N	290.366	4.050	0	1	CIAF	
CCCCCOC(=O)/C=C/c1ccc(Cl)cc1	103191845	AACZGTHPBFLRSS-JXMROGBWSA-N	252.741	4.087	0	1	CIAF	
Fc1cc(F)c2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1	586884380	PGEJSWPAOOVNKW-RVOMIOKESA-N	288.341	4.309	0	1	CIAF	
Cc1ccc2nc(C[C@H]3OCCc4ccsc43)[nH]c2c1C	587034447	FXFDUTOMKGQXNI-CQSZACIVSA-N	298.411	4.098	0	1	CIAF	
CCc1ccc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2c1	587058566	GOIGQXHGTRWCGL-AWEZNQCLSA-N	299.805	4.021	0	1	CIAF	
O=C1CC2(CCCCC2)Oc2c1ccc1c2CCCC1	587524175	KXQFSFBNDVRIPM-UHFFFAOYSA-N	270.372	4.234	0	1	CIAF	
CN(C)[C@H]1CCc2c(cccc2-c2cc(F)cc(F)c2)C1	1911580510	NIQMEPSJVPEQFY-INIZCTEOSA-N	287.353	4.051	0	1	CIAF	
Cc1ccc(Cn2c3ccccc3c3ccncc32)o1	14883509	UANUGMASRPSVFK-UHFFFAOYSA-N	262.312	4.139	0	1	CIAF	
CCCN(Cc1ccco1)[C@@H]1CCc2c(cccc2OC)C1	26265987	WAKZRNAHRQKOQJ-MRXNPFEDSA-N	299.414	4.058	0	1	CIAF	
CN[C@H]1C[C@H](c2cccc(Cl)c2)c2ccccc21	29482436	LFVQOISBPQNAAM-CVEARBPZSA-N	257.764	4.136	0	1	CIAF	
CC1=C2CC[C@@H]3C(=C2CCC1=O)C=C[C@]1(C)[C@H]3CC[C@]1(C)O	40718917	XIBUJWJQASDJRQ-BWPNAZKDSA-N	298.426	4.110	0	1	CIAF	
Fc1ccc(-c2ccc3c(c2)[C@H]2C[C@@H]3CCN2)cc1	61942598	YRTVSDMZBLKNNE-SUMWQHHRSA-N	253.320	4.014	0	1	CIAF	
Brc1cccc2c(/C=C/c3cccnc3)c[nH]c12	72106257	VIESEAGWKYFWJX-VOTSOKGWSA-N	299.171	4.496	0	1	CIAF	
C[C@@]12CCc3occc3[C@H]1CC[C@@]13C[C@H](CC[C@@H]12)[C@H](O)C3	101191317	DOZWNCVBURURSR-KDAODHPMSA-N	286.415	4.277	0	1	CIAF	
CC1=CCc2c(O)cc(CCc3ccccc3)cc2CO1	238776913	AGJMRENCAXJIPN-UHFFFAOYSA-N	280.367	4.154	0	1	CIAF	
CC(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)CN	473136389	QSDPFBPIOPWKDG-SLFFLAALSA-N	299.458	4.419	0	1	CIAF	
Cc1cccnc1-c1nc2cccc3c2c(c1C)CC3	587211183	ASRVHWWCQIIAFL-UHFFFAOYSA-N	260.340	4.012	0	1	CIAF	
CCOc1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587214217	OLTZGBUHOXRPKG-UHFFFAOYSA-N	275.351	4.399	0	1	CIAF	
CSc1ccccc1[C@@H]1NCCc2ccc(F)c(C)c21	962093018	OKXJZHGXRYKGGR-KRWDZBQOSA-N	287.403	4.091	0	1	CIAF	
COC(=O)CCCCC[C@@H]1CC[C@@H]2[C@H](C1)[C@H]1[C@H]2[C@H]2CC[C@H]21	2356529353	CTNPJOXRHWPKLX-WTPKRDNOSA-N	290.447	4.428	0	1	CIAF	
O=C1SCCN1Cc1ccc(Oc2ccccc2)cc1	12341140	AHBSUVLTQBRYQH-UHFFFAOYSA-N	285.368	4.148	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(C)cc2)C[C@@H]2CC[C@H]1N2C	13782186	QCRUGFCHRLZVTK-WNRNVDISSA-N	257.421	4.361	0	1	CIAF	
O=C1OCc2c1cc1ccccc1c2-c1ccccc1	26174242	YKQZHWOLYXLWSS-UHFFFAOYSA-N	260.292	4.177	0	1	CIAF	
Cc1nc2c3c(ccn2c1C)CC[C@@H](c1ccccc1)O3	28866943	AFCHDIUKBZSOPK-INIZCTEOSA-N	278.355	4.017	0	1	CIAF	
CC1(C)[C@H]2CC[C@H](Cc3cccc4ccc(=O)oc34)[C@@H]1C2	29396278	MXLKAIPAYMXZKV-KBMXLJTQSA-N	282.383	4.408	0	1	CIAF	
O=C(OC1CCCC1)c1ccc(OCc2ccccc2)cc1	39220523	QQGCSDMSNZQUEU-UHFFFAOYSA-N	296.366	4.365	0	1	CIAF	
CCOC(=O)c1cc2cc(-c3ccccc3)ccc2[nH]1	39221806	LGCJHSHDRDEELV-UHFFFAOYSA-N	265.312	4.012	0	1	CIAF	
CC(C)=CCN1[C@H]2CCC[C@@](c3cccc(O)c3)(C2)[C@@H]1C	101145911	NGMZYQVETZNREU-VDZJLULYSA-N	285.431	4.243	0	1	CIAF	
Cc1cc(OC(=O)CCc2ccccc2)c(C(C)C)cc1O	238731342	CFSZOYZFLPKSRQ-UHFFFAOYSA-N	298.382	4.362	0	1	CIAF	
Cc1ccc(C)c2[nH]c([C@@H](C)c3ccc(N(C)C)cc3)nc12	587195101	GCFOAMZCIJYRFL-AWEZNQCLSA-N	293.414	4.398	0	1	CIAF	
CC1(C)C(c2cc3c4c(cccc4n2)CC3)C1(C)C	587214744	XYLQIIOCRQEQTR-UHFFFAOYSA-N	251.373	4.483	0	1	CIAF	
CC(=O)[C@H](c1cc2c3c(cccc3n1)CC2)C(C)(C)C	587214917	XEMDVVNSSIFUQU-QGZVFWFLSA-N	267.372	4.052	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1-c1nc(-c2ccccc2)no1	587637125	VPVWRLCCNPTBDI-UHFFFAOYSA-N	293.301	4.332	0	1	CIAF	
CC1=COc2ccccc2[C@@]12NCCc1cc(Cl)ccc12	963390196	GUFCBCSUYTXJHG-GOSISDBHSA-N	297.785	4.026	0	1	CIAF	
COc1ccc([C@@H]2CC[C@H](c3ccccc3)O2)c(OC)c1	1857762427	WTYJDEFFKUZCOA-SJORKVTESA-N	284.355	4.297	0	1	CIAF	
Cc1nc(-c2ccsc2)cc2nn(-c3ccccc3)cc12	1857769102	RPNQPHZLAMJMBX-UHFFFAOYSA-N	291.379	4.457	0	1	CIAF	
Cc1cc(C)cc([C@H](O)c2nc(-c3ccccc3C)c[nH]2)c1	61907727	YKOZLVXRSKYCJT-SFHVURJKSA-N	292.382	4.084	0	3	CIAF	
CSCc1c(C)nc2c(OCc3ccccc3)cccn12	27990816	ASYARXKPZBHMNL-UHFFFAOYSA-N	298.411	4.085	0	1	CIAF	
COc1ccc2c(c1)CC[C@@H](Nc1ccc(Cl)cc1)C2	28865555	QIIPRSIAKMVLBL-MRXNPFEDSA-N	287.790	4.318	0	1	CIAF	
Cn1c2c(c3cc(O)ccc31)CSc1ccc(F)cc1-2	34801468	UPNLQWQBSFZALJ-UHFFFAOYSA-N	285.343	4.296	0	1	CIAF	
CC1=Cc2[nH]c(=S)nc(C)c2[C@@H](c2ccccc2)C1	45285051	KSPGDMFSRFVIPE-CYBMUJFWSA-N	268.385	4.387	0	1	CIAF	
CC(C)=CCC/C(C)=C\CC[C@@]1(C)OC(=O)[C@@H]2C[C@@H]21	195457211	OFZWRXHQZSEPAU-KZPSDOLCSA-N	262.393	4.411	0	1	CIAF	
Nc1oc2c(F)nccc2c1Nc1ccc(F)c(Cl)c1	222811576	YUYAOFOJEHDXSS-UHFFFAOYSA-N	295.676	4.085	0	1	CIAF	
Cc1ccc(C)c2[nH]c([C@@H](N)Cc3ccccc3Cl)nc12	587059349	QABAOQVWOXIAAF-AWEZNQCLSA-N	299.805	4.076	0	1	CIAF	
Cc1ccc(C)c2[nH]c(-c3cn(C)cc3C(F)(F)F)nc12	587113057	REYSEWIPLLNYAL-UHFFFAOYSA-N	293.292	4.204	0	1	CIAF	
O=C(c1coc2ccc(Cl)cc12)C(F)(F)C(F)F	587278082	GOKHULSDDGCXSJ-UHFFFAOYSA-N	280.604	4.169	0	1	CIAF	
CCC[C@@]1(C(C)(C)C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587440741	CJIVVSKHQFAYNU-FZKQIMNGSA-N	288.387	4.028	0	1	CIAF	
CC1(C)CCC(Cc2nc3ccnc(Cl)c3[nH]2)CC1	587963267	LZBICPYIBCDIAJ-UHFFFAOYSA-N	277.799	4.370	0	1	CIAF	
COc1ccc(C)cc1-c1cc(=O)c2cc(C)ccc2o1	13491195	ZLWFLAMNJQXQCJ-UHFFFAOYSA-N	280.323	4.085	0	1	CIAF	
CCCCC[C@@H](O)/C=C/C=C/CCCCCC(=O)O	26579696	KVYDZNPRSVGNGL-URXCTSLRSA-N	268.397	4.075	0	1	CIAF	
COc1ccc(COc2ccc(CC3CC3)cc2)cc1	28528419	OEFFCSWNIBGWQO-UHFFFAOYSA-N	268.356	4.227	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC[C@]1(C)[C@H]2COC(=O)[C@H]21	34148169	XYKJDLVRFKVNJG-FBPDCORNSA-N	262.393	4.268	0	1	CIAF	
NCc1ccc(Oc2csc3ccccc23)cc1	45353802	DRKKMXFWHBPGMO-UHFFFAOYSA-N	255.342	4.152	0	1	CIAF	
C[C@]1(O)CCCc2c1[nH]c1cc(Cl)c(Cl)cc21	64559514	FFQXLJXMHWLJMQ-ZDUSSCGKSA-N	270.159	4.019	0	1	CIAF	
Clc1ccc2c(c1)C[C@H]1C[C@@H](c3ccccc3)N2O1	96901238	CRKAKYDURLBFEC-HOCLYGCPSA-N	271.747	4.148	0	1	CIAF	
Fc1cc(F)c2c(c1)[C@H]1CCC[C@H]1[C@H](c1cccnc1)N2	221770226	PVRVBIBZZNIREM-ZENOOKHLSA-N	286.325	4.410	0	1	CIAF	
COc1ccc2cc(-c3ccc(CC(=O)O)cc3)ccc2c1	299825738	JQJQYMDTPHXNTH-UHFFFAOYSA-N	292.334	4.143	0	1	CIAF	
Cc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1	473135219	GQIWFBPIXBWZGG-UHFFFAOYSA-N	293.366	4.244	0	1	CIAF	
COc1ccccc1-c1cc2c3c(cccc3n1)CC2	587213229	GOXVZVKZMPUJLX-UHFFFAOYSA-N	261.324	4.009	0	1	CIAF	
CCCCCC[C@]1(C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587445930	QBKQTERPEGXQJH-KDOFPFPSSA-N	288.387	4.172	0	1	CIAF	
O=C1C[C@H]([C@@H]2CC=CCC2)Oc2c1ccc1c2CCCC1	587527953	XXHGUWUPZCYMAW-RDTXWAMCSA-N	282.383	4.256	0	1	CIAF	
Cc1ccoc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587534096	VSDFTEVEDQSKQM-MRXNPFEDSA-N	282.339	4.173	0	1	CIAF	
CC1(C)CCC(Cc2nc3cc4c(cc3[nH]2)OCO4)CC1	587959954	COXDUCUQKOZGEU-UHFFFAOYSA-N	286.375	4.051	0	1	CIAF	
CC/C(=C\c1nc2cnccc2[nH]1)c1ccc(C)cc1	587969217	ZSEGJVNCJTWTBK-JLHYYAGUSA-N	263.344	4.217	0	1	CIAF	
c1ccc2nc3c(nc2c1)C1CC2CC(C1)CC3C2	1857764122	UMVGJLWNIQATDJ-UHFFFAOYSA-N	250.345	4.021	0	1	CIAF	
CCCN(c1ccncc1)n1cc(CC)c2ccccc21	13745964	KHGNFQVPPCBUSI-UHFFFAOYSA-N	279.387	4.278	0	1	CIAF	in-vivo
CC(C)(c1cccc(O)c1)C(C)(C)c1cccc(O)c1	28265446	MMUMVFLOQHJNQH-UHFFFAOYSA-N	270.372	4.353	0	1	CIAF	
CCCn1c(-c2ccc(O)cc2)c(C)c2cc(O)ccc21	29227157	BLNUVFAGJPPYLF-UHFFFAOYSA-N	281.355	4.438	0	1	CIAF	
CN(C)[C@@H]1CC[C@]2(Cc3ccccc3Cc3ccccc32)C1	43202519	IYDOAHOHMRQFTJ-CTNGQTDRSA-N	291.438	4.185	0	1	CIAF	
CCCCC[C@@H](O)/C=C\CCCCCCCC(=O)O	85506125	JXWASSOXIPAXFH-VSKPTYQZSA-N	270.413	4.299	0	1	CIAF	biogenic,in-vitro
CC(=O)OC1[C@@]2(C)CCC[C@]1(C)[C@@H]1CC(C)(C)C[C@H]12	100781961	UMESJHMLICGCDG-VGWXVEKNSA-N	264.409	4.181	0	1	CIAF	endogenous,in-man
C/C=C/[C@@H]1C[C@@H]2O[C@@H]2[C@H]1/C=C\C/C=C\CCCCC(=O)O	238752880	GOIQBXWNOBRCGA-LIUOFMTLSA-N	290.403	4.114	0	1	CIAF	
C1=C[C@H]2CC[C@H]1[C@@H](c1c[nH]c3ccccc13)[C@@H]2N1CCCC1	261160465	QSYOYDXUQCIZDG-HZVDNRATSA-N	292.426	4.312	0	1	CIAF	
C=Cc1ccc(-c2nc3c(Cl)ncc(F)c3[nH]2)cc1	586880150	DDFFHFKCGWESCX-UHFFFAOYSA-N	273.698	4.060	0	1	CIAF	
C=Cc1ccc(-c2nc3c(C)c(F)ccc3[nH]2)cc1	586882095	TUIOOGFLDHQYQX-UHFFFAOYSA-N	252.292	4.320	0	1	CIAF	
Cc1cc2nc([C@@H](N)Cc3ccccc3Cl)[nH]c2cc1C	587059033	LWIUFTQRJKWJKK-AWEZNQCLSA-N	299.805	4.076	0	1	CIAF	
CCc1ccc2nc(-c3c(C)cccc3OC)[nH]c2c1	587785743	GFTQDHVZCRYKPA-UHFFFAOYSA-N	266.344	4.109	0	1	CIAF	
Fc1cc(Cl)cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12	587966456	GJBREKUZJKNHTA-QXFUBDJGSA-N	262.715	4.035	0	1	CIAF	
Oc1ccc(Cl)c2ccc(Sc3ccccn3)nc12	653730849	LTWNWBYHVSZPSN-UHFFFAOYSA-N	288.759	4.140	0	1	CIAF	
CC(C)=CCCC(C)=CCOC(=O)c1ccc(O)cc1	2356338520	ZMIOERHZBVVFLW-UHFFFAOYSA-N	274.360	4.242	0	1	CIAF	
Cc1ccc2c(c1)C=C[C@H](C)[C@H]2CC[C@@H]1CC=CC(=O)O1	2356386240	AIYMNSKXLDSRNB-BHYGNILZSA-N	282.383	4.393	0	1	CIAF	
CC[C@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCC2	6424566	YKJXQZGJGDTEOC-CQSZACIVSA-N	298.382	4.156	0	1	CIAF	
CN1CC=C(C2=Cc3ccccc3Cc3ccccc32)CC1	13740496	QMQPXBZSSCAECU-UHFFFAOYSA-N	287.406	4.393	0	1	CIAF	
Oc1ccc([C@H]2CCN(CCCCc3ccccc3)C2)cc1	13805794	MJZJZUNXOKOGHN-IBGZPJMESA-N	295.426	4.204	0	1	CIAF	
CCSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C=C(C)CN1C	13826356	OLBPMZJOTLBNGF-CZUORRHYSA-N	298.455	4.180	0	1	CIAF	
CC1(C)C=Cc2c(ccc3oc4cccc(O)c4c23)O1	66259463	BCJXEBSFRVUMIU-UHFFFAOYSA-N	266.296	4.476	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2ccc(Cl)c(F)c2)C1	95560359	FZJAPDJONFNIEV-AWEZNQCLSA-N	275.754	4.056	0	1	CIAF	
Clc1cccc(/C=C/c2nc3cnccc3[nH]2)c1Cl	587055218	UUTQJKQYJMNUAD-SNAWJCMRSA-N	290.153	4.435	0	1	CIAF	
Cc1cc(F)c2[nH]c(/C=C/c3ccc(F)cc3F)nc2c1	587151318	YIYOAFQNEBZMFJ-HWKANZROSA-N	288.272	4.459	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C1CCCCC1)(C1CC1)O2	587405376	KZWWTEACXXEJIM-LJQANCHMSA-N	299.414	4.272	0	1	CIAF	
COc1ccc(Cn2c(C)nc3cc(C)c(C)cc32)cc1	653700476	GTTNCRXYLWSDPB-UHFFFAOYSA-N	280.371	4.018	0	1	CIAF	
COc1ccc2c(c1)Sc1cc3ccccc3nc1N2	1857636223	RKAAXMKQRYKLSL-UHFFFAOYSA-N	280.352	4.452	0	1	CIAF	
CC1(C)CCC[C@@]2(C)c3c(O)cc(C=O)c(O)c3C=C[C@H]12	2356451687	OAACGCSNNKUCQV-RDTXWAMCSA-N	286.371	4.021	0	1	CIAF	
CN(C)c1ccc(Cc2ccc3ccccc3c2O)cc1	27206670	WAZYOYUZHGPSIQ-UHFFFAOYSA-N	277.367	4.202	0	1	CIAF	
CN(C)[C@H]1CC[C@H](c2c[nH]c3cc(Cl)ccc23)C1	38920562	ZCNBAFGOHQGOOL-JQWIXIFHSA-N	262.784	4.019	0	1	CIAF	
CCc1cccc2c(O)c(-c3occ(C)c3C(=O)O)ccc12	40881371	OZJNDGGUHJLVFJ-UHFFFAOYSA-N	296.322	4.374	0	1	CIAF	
CNC(=O)NCCCCCCCCCCC(C)C	261106245	HMDKZAQDGOUJNP-UHFFFAOYSA-N	256.434	4.082	0	1	CIAF	
CC(C)=CCN1CCC[C@@]2(c3cccc(O)c3)CC[C@H]1C2	299810579	KLNUREJYRYSSDS-PKOBYXMFSA-N	285.431	4.245	0	1	CIAF	
CC1=NN(c2ccc(Cl)cc2)[C@H](c2ccc(O)cc2)C1	299833691	VWQAZPGQTAOGSZ-INIZCTEOSA-N	286.762	4.373	0	1	CIAF	
Fc1cc2[nH]c(C3(F)CCCCC3)nc2cc1Cl	587132578	SRPGMRHQQVXSIU-UHFFFAOYSA-N	270.710	4.484	0	1	CIAF	
CC1(C)Cc2c1nc1cccc3c1c2-c1ccccc1C3=O	587206496	DYKKSLZSWWCEAD-UHFFFAOYSA-N	285.346	4.280	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC[C@@H](CC(C)C)C1)O2	587409514	WDFPULJCCPOMDN-UGSOOPFHSA-N	287.403	4.127	0	1	CIAF	
O=C(c1c(-c2ccco2)[nH]c2cccc(F)c12)C(F)(F)F	587633803	MRGJGGOVMKZTKV-UHFFFAOYSA-N	297.207	4.312	0	1	CIAF	
Cc1nc(Nc2cccc3cnccc23)c(C)c(C)c1O	1857656157	BYNCTAAZAIRKTN-UHFFFAOYSA-N	279.343	4.004	0	1	CIAF	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(C(N)=O)CCC[C@]21C	13298595	AKKQGFKWEDCWJK-SXLOBPIMSA-N	299.458	4.306	0	3	CIAF	in-vitro
O=C1CCCC2=Nc3ccccc3N[C@H](c3cccs3)[C@H]12	4133618	JRLPANZOYRXFOE-DLBZAZTESA-N	296.395	4.357	0	1	CIAF	
C1CCN(CC2CC2)[C@@H](C23CC4CC(CC(C4)C2)C3)C1	5841744	GGLUSSBCBSGZEQ-GSBYPIHSSA-N	273.464	4.467	0	1	CIAF	
Oc1ccc2cc1Oc1ccc(cc1)CCCC[C@@H](O)CC2	13304376	BDTAPCJUUZRFKY-MRXNPFEDSA-N	298.382	4.204	0	1	CIAF	
Cc1c(NC2=NCCN2)cccc1-c1cccc(C(C)C)c1	13487087	QYOCUEJWYNXGBW-UHFFFAOYSA-N	293.414	4.157	0	1	CIAF	
CC(C)CCN1CC[C@@]2(C)c3cc(F)ccc3C[C@@H]1[C@@H]2C	13742451	QQOVHQPJWOEKRH-GDIGMMSISA-N	289.438	4.396	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2ccc3ccoc3c2C1	26663096	VFZOPLQXSQRUHM-INIZCTEOSA-N	271.404	4.412	0	1	CIAF	
COc1ccc(-c2cc(=O)c3ccc4occc4c3o2)cc1	28642534	TVQDAUGFXODUEY-UHFFFAOYSA-N	292.290	4.215	0	1	CIAF	biogenic,in-vitro
Clc1nc2ccccc2nc1C(Cl)(Cl)Cl	60245807	OJMKCRDYFFCPKL-UHFFFAOYSA-N	281.957	4.110	0	1	CIAF	
CCC1=C[C@H]2Cc3nc4oc(C)c(C)c4c(N)c3[C@H](C1)C2	100092908	UGAUTTFBNQGETK-CHWSQXEVSA-N	282.387	4.413	0	1	CIAF	
C/C=C\C=C\C=C/CC/C=C\C=C/C(=O)NCC(C)C	111475036	KVUKDCFEXVWYBN-ZJJSYMJZSA-N	273.420	4.340	0	1	CIAF	
COc1ccc(-c2ccc3ccccc3c2)c(C=O)c1O	169699597	LHSDHWLMLWIIIC-UHFFFAOYSA-N	278.307	4.034	0	1	CIAF	
Cc1cc(Cl)cc2nc(-c3cnc(Cl)s3)[nH]c12	587023664	SUPFETFHPSHRKV-UHFFFAOYSA-N	284.171	4.302	0	1	CIAF	
Oc1cccc(Cl)c1-c1cc2c3c(cccc3n1)CC2	587208794	ASFNWCAQYSTMQE-UHFFFAOYSA-N	281.742	4.359	0	1	CIAF	
COc1cccc(CN[C@H]2CCC23CCC(C)CC3)c1	205708819	DIYTZCJEOULYOD-GMXGEUMGSA-N	273.420	4.144	0	3	CIAF	
CCCN1CC[C@H]2c3c(cccc3C(=O)C(C)C)CC[C@H]21	13740531	FXKWSBLKVYEGAY-NVXWUHKLSA-N	285.431	4.039	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]ccc3c2C1	13741692	YCTBHVBIEDZWCH-CQSZACIVSA-N	288.410	4.286	0	1	CIAF	
Oc1nc(-c2ccccc2)sc1CCc1ccccc1	13822594	JFQUDFDAPZHRJK-UHFFFAOYSA-N	281.380	4.301	0	1	CIAF	
c1scc2c1CCC[C@H]2CCCN1CCCCC1	27419299	BBNMLLGFLOGDDD-AWEZNQCLSA-N	263.450	4.434	0	1	CIAF	
Cc1ccc(Cn2cc(CCN(C)C)c3ccccc32)cc1	28884003	LBHHISYHYSBGNT-UHFFFAOYSA-N	292.426	4.102	0	1	CIAF	
NCc1ccccc1C(F)(F)C(F)(F)c1ccccc1	60222774	ZOZGNGRAGLWCLM-UHFFFAOYSA-N	283.268	4.029	0	1	CIAF	
CC[C@@H](C)Nc1cc(-c2ccc3ncsc3c2)nc(C)n1	142593502	WWSUPIKKQUTGJD-SNVBAGLBSA-N	298.415	4.272	0	1	CIAF	
Cc1cc(F)c2[nH]c(CCCCc3cccc(O)c3)nc2c1	586896814	YSONBWIKWOEBOT-UHFFFAOYSA-N	298.361	4.281	0	1	CIAF	
Fc1cccc2nc([C@@H]3SCCc4sccc43)[nH]c12	587037077	RJOBTELJHGYVEY-CYBMUJFWSA-N	290.388	4.142	0	1	CIAF	
Fc1ccc(OCc2nc3cc(Cl)cc(F)c3[nH]2)cc1	587169442	WDPAHAYHFFBVJW-UHFFFAOYSA-N	294.688	4.074	0	1	CIAF	
CC(C)C[C@H]1Cc2nc3cccc4c3c(c2C1)CC4	587216024	YKISGTKCVPPNDK-GFCCVEGCSA-N	251.373	4.094	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H]([C@H](C)CCC)CC2=O	587491863	ZSKACMRTLWZGBP-BZNIZROVSA-N	276.376	4.115	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2ccc(CCO)cc2[nH]1	587966342	CMVIJZJBJXDNMG-KAMYIIQDSA-N	284.403	4.247	0	1	CIAF	
c1ccc(Cn2cc(-c3ccc4ccccc4c3)nn2)cc1	1772630011	XRWKCSUOQIPSGI-UHFFFAOYSA-N	285.350	4.147	0	1	CIAF	
CC1=C2C[C@]3(C)CC[C@H](C(C)C)[C@@]34C[C@@H](C)[C@@]2(O4)[C@@H](O)C1	2356752267	HLCNZOPEOXZUQN-PQENSZJKSA-N	290.447	4.078	0	1	CIAF	
COc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1	16982	JDEKFVYZUIPHET-UHFFFAOYSA-N	285.734	4.035	0	1	CIAF	in-vivo
C[C@H]1C[C@]2(C)C(=O)Nc3ccccc3[C@@H]2Nc2ccccc21	5551630	BVVBQIPPMQZRLK-KHDYIWLOSA-N	292.382	4.305	0	1	CIAF	
COC1=C2C=CO[C@H]2C=C/C1=C\C=C\c1ccccc1	14683750	HKKZOACEVJJVAR-CPIRZYDESA-N	264.324	4.009	0	1	CIAF	
CSc1ccc(-c2ccccn2)c2c1C(=O)C[C@H](C)C2	26726595	RCPDOEFGDWHVCA-LLVKDONJSA-N	283.396	4.236	0	1	CIAF	
CCOC(=O)c1ccc(NCCCc2ccc(C)cc2)cc1	29203913	FILYBFLQRFKQMZ-UHFFFAOYSA-N	297.398	4.216	0	1	CIAF	
CNCCCCOc1ccccc1[C@H](C)c1ccccc1	29249875	OJWMSDUAQMCFDU-MRXNPFEDSA-N	283.415	4.217	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC[C@H](C)N1CCC(O)CC1	36351358	RYRYNUFQAZUZQB-NDCSFFLDSA-N	279.468	4.305	0	1	CIAF	
Cc1cc(C)c([C@H]2CC(=O)c3ccccc3N2)c(C)c1	73142106	KQWODINJIZGCRD-MRXNPFEDSA-N	265.356	4.351	0	1	CIAF	
Cc1cncc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c12	587088389	ZFPZYFZFLWTFON-UHFFFAOYSA-N	282.734	4.068	0	1	CIAF	
CN(C)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587214416	ZOTYORMQTVDXHI-UHFFFAOYSA-N	274.367	4.066	0	1	CIAF	
Nc1c(-c2nc3cncc(Cl)c3[nH]2)ccc2ccccc12	587254876	XGKNUIYTMWNRPA-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
Oc1ccc(CCc2c(F)cccc2F)c2cccnc12	36381423	YNILLUHNRZOTAV-UHFFFAOYSA-N	285.293	4.004	0	3	CIAF	
Cc1ccccc1C(=O)c1nccc2c1[nH]c1ccccc12	1764968	RRUUYHPSLGWMNF-UHFFFAOYSA-N	286.334	4.256	0	1	CIAF	
C[C@](O)(/C=C/c1ccc(Cl)c(Cl)c1)C(F)(F)F	13649235	WVFWQKQJDMCCCR-YEZKRMTDSA-N	285.092	4.320	0	1	CIAF	
CCC[C@H]1CC[C@@H]2CC[C@@H](CCCCC[C@@H](C)O)N12	14454620	JLXFCRGBJHNVNU-YYIAUSFCSA-N	267.457	4.113	0	1	CIAF	
CCc1ccc(Nc2nccc(-c3ccco3)n2)cc1	26649478	RCIYTJWUXYDGCP-UHFFFAOYSA-N	265.316	4.043	0	1	CIAF	
CCCC1=NN(C(=O)OCCC(C)C)[C@@H](CCC)N=N1	40791374	KIPXHTLXWATSRU-ZDUSSCGKSA-N	282.388	4.177	0	1	CIAF	
O=C(CCc1ccccc1)n1c(=S)oc2ccccc21	72114756	HPSACBAWQPSJCV-UHFFFAOYSA-N	283.352	4.237	0	1	CIAF	
CC12CCC(CC1)[C@]2(C)COC(=O)/C=C/c1ccccc1	238783982	IDKOYGQJQUSVTK-PCEYGQAFSA-N	284.399	4.459	0	1	CIAF	
C[C@H]1CCO[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)C1	586917477	QUQZSWQITGRYEA-UFBFGSQYSA-N	284.281	4.069	0	1	CIAF	
CC[C@@]1(CSC)CC(=O)c2ccc3c(c2O1)CCCC3	587532931	QJWWMRIIMZEBBA-KRWDZBQOSA-N	290.428	4.042	0	1	CIAF	
Fc1ccc2c(-c3ccncn3)c(-c3ccccc3)[nH]c2c1	587636723	FXGOQLJMOSTPFX-UHFFFAOYSA-N	289.313	4.431	0	1	CIAF	
CCCCCCc1ccc(Oc2ncccn2)c(OC)c1	29050120	UIFANQCPIJLKBV-UHFFFAOYSA-N	286.375	4.400	0	1	CIAF	in-vivo
O=C1Cc2c(oc3ccc(Cl)cc23)-c2ccccc2N1	29053056	YKLYNLNNKIZVNS-UHFFFAOYSA-N	283.714	4.248	0	1	CIAF	
Cc1cccc(Nc2cc(Cl)nc(=S)[nH]2)c1C	29389667	RAMROQYQRGTBHE-UHFFFAOYSA-N	265.769	4.153	0	1	CIAF	
CC(C)CCNc1nccc2[nH]c3ccccc3c12	40954023	GQDYLWRPYFOLCP-UHFFFAOYSA-N	253.349	4.174	0	1	CIAF	
OCCCCC[C@H](O)c1ccc(-c2ccc(F)cc2)cc1	64373353	JWIILZYGIWDFRY-SFHVURJKSA-N	288.362	4.079	0	1	CIAF	
CCN(CC)CCO/C(=C1\C2C[C@H]3C1[C@@H]3C2)c1ccccc1	100375743	XXFPAPPEFJYBHA-CMBRCVDWSA-N	297.442	4.042	0	1	CIAF	in-man
CN1C(C2CC2)=Nc2ccccc2C[C@@H]1c1ccccc1	101493006	IYAAAKFICUOWBV-GOSISDBHSA-N	276.383	4.356	0	1	CIAF	
Nc1sc2ccccc2c1C(=O)c1ccc(Cl)cc1	103289364	ZNMFSNHCDLCVNH-UHFFFAOYSA-N	287.771	4.368	0	1	CIAF	
Fc1c(-c2ccccc2C(F)(F)F)ccc2[nH]ncc12	169329445	XTEOOQGHFDZVDI-UHFFFAOYSA-N	280.224	4.388	0	1	CIAF	
Cc1ccc(C(=O)O)c(-c2ccc3cc(O)ccc3c2)c1	299823459	GODCZKPZNRXDMG-UHFFFAOYSA-N	278.307	4.219	0	1	CIAF	
Oc1c(-c2nc3cccc(Cl)c3[nH]2)ccc2c1CCCC2	586898597	PUSMRYWNZAFCIO-UHFFFAOYSA-N	298.773	4.468	0	1	CIAF	
Cc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1F	587210164	HVVRILNWSSGXSB-UHFFFAOYSA-N	263.315	4.448	0	1	CIAF	
N/C(=C/c1nc(-c2ccc(F)cc2)cs1)c1ccccc1	587922384	CVPPPYQUEQVWQO-XNTDXEJSSA-N	296.370	4.406	0	1	CIAF	
CCCc1cc2c(s1)CCN1Cc3ccccc3C[C@H]21	1857636490	PHYDRRAPHFDQGK-QGZVFWFLSA-N	283.440	4.356	0	1	CIAF	
COc1c2ccc(OCC=C(C)C)cc2nc2occc12	13282230	CUYNRHIVHYCGNH-UHFFFAOYSA-N	283.327	4.335	0	1	CIAF	
c1ccc(CN2CCC3(CCc4ccccc4O3)CC2)cc1	13779400	CRKWADRIYCMTBU-UHFFFAOYSA-N	293.410	4.046	0	1	CIAF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(O)C[C@@H](CCO)CC[C@H]21	28968298	WNOKPUFHOGSTHI-NZKYLMMGSA-N	294.479	4.143	0	1	CIAF	
CC(C)=CCN1CCC[C@H](/C=C/c2ccccc2)C1	29336189	YRIVOKPRESAZEC-DOJUMQAQSA-N	255.405	4.378	0	1	CIAF	
CC(C)Nc1cc(-c2ccc(C(C)C)cc2)ncn1	82160437	OXIMAGJNHXBJKO-UHFFFAOYSA-N	255.365	4.087	0	1	CIAF	
CC1(C(=O)c2c(C(F)F)[nH]c3cccc(F)c23)CC1	587633691	IWSJONKIGIIUGY-UHFFFAOYSA-N	267.250	4.227	0	1	CIAF	
CC(C)=CCCC(C)=CCC[C@](C)(O)[C@@H]1COC(C)(C)O1	2356690634	FKEAHKJGDUNXFE-WMZOPIPTSA-N	296.451	4.362	0	1	CIAF	
Cc1cccc(-c2c[nH]c([C@@H](O)c3cc(C)cc(C)c3)n2)c1	61903567	XDJXNFZIMWADLQ-SFHVURJKSA-N	292.382	4.084	0	3	CIAF	
CCCN(CCC)[C@H]1CCc2cc(O)c(Cl)cc2C1	29341617	KRPQVHJFJHMUNZ-AWEZNQCLSA-N	281.827	4.025	0	1	CIAF	
c1ccc2c(c1)CCCC[C@H]2Nc1nc2ccccc2[nH]1	40862975	OMERAYMRSNYHER-OAHLLOKOSA-N	277.371	4.443	0	1	CIAF	
CCCCn1c(C)cc2cc(=O)cc3oc(C)cc1c23	45349447	VNABPUBBADDZQE-UHFFFAOYSA-N	269.344	4.165	0	1	CIAF	
Cc1nc(-c2cccc(CCc3ccccc3)c2)[nH]c1C	45369375	GZBXEUGJCDWIIF-UHFFFAOYSA-N	276.383	4.479	0	1	CIAF	
CCCCc1cc[nH]c1/C=C1\N=C(c2ccc[nH]2)C=C1OC	72110374	VLBNOTBGMBFQBD-BOPFTXTBSA-N	295.386	4.060	0	1	CIAF	
Cc1cccc(-c2nc(Cn3ccnc3C(C)C)co2)c1	72186528	SLXFRVDQQGWDCH-UHFFFAOYSA-N	281.359	4.018	0	1	CIAF	
CN1CC[C@@]23CCCC[C@@H]2[C@H]1Cc1ccc(Cl)cc13	164396520	YCKWYXZBMJSNNJ-OIISXLGYSA-N	275.823	4.028	0	1	CIAF	
C[C@@]12C=Cc3occc3[C@@H]1CC[C@]13C[C@H](O)[C@H](CC[C@@H]12)C3	169304519	CFQVCHDGVRHXNM-KIAPVTNNSA-N	284.399	4.357	0	1	CIAF	
CC(C)(C)c1ccc2nc(-c3occ4c3CCC4)[nH]c2n1	586905479	QMMOCGCJTBFRIS-UHFFFAOYSA-N	281.359	4.004	0	1	CIAF	
C[C@@H]1CC(C)(C)Cc2c1nc1cccc3c1c2CC3	587213004	FMHKPPCBCFRYKB-LLVKDONJSA-N	251.373	4.409	0	1	CIAF	
CC(C)(C)[C@@H]1CC[C@@H](c2nc3ccc(CCO)cc3[nH]2)C1	587968989	KJBGYASFCFAACI-ZIAGYGMSSA-N	286.419	4.028	0	1	CIAF	
C=Cc1c2c(nc3cc(O)ccc13)N1CCC[C@@](CC)(C2)C1	2356656805	YBAHOZZVIXBKFO-IBGZPJMESA-N	294.398	4.136	0	1	CIAF	
C[C@H](C(=O)O)c1ccc(Nc2ccc3ccccc3n2)cc1	26380072	PNRFUVZZLREITI-LBPRGKRZSA-N	292.338	4.167	0	1	CIAF	
Cn1c2c(c3cc(O)ccc31)CSc1cc(F)ccc1-2	34603865	GWKFWTFASFZEED-UHFFFAOYSA-N	285.343	4.296	0	1	CIAF	
Clc1ccc2c(c1)CN(c1ccccc1Cl)CO2	49069765	AINYNDCDMUDCKK-UHFFFAOYSA-N	280.154	4.350	0	1	CIAF	
CCCCC[C@H](C)NCc1coc(-c2cccs2)n1	72180698	YLRUXGKHODQVDD-LBPRGKRZSA-N	278.421	4.462	0	1	CIAF	
c1ccc2c(c1)[C@H]1[C@@H]3CCCCN3[C@H]2[C@H]2CCCC[C@H]21	169328987	QEJMRCZGZHIZSC-QFACEVIFSA-N	267.416	4.499	0	1	CIAF	
CCOC(=O)c1ccc(COc2ccc(C)c(C)c2)cc1	169343354	LZYYQYQGQNECIN-UHFFFAOYSA-N	284.355	4.059	0	1	CIAF	
Nc1sc2ccccc2c1Nc1ccc(F)cc1	222827418	SBCRCLIJOOHXNF-UHFFFAOYSA-N	258.321	4.366	0	1	CIAF	
CCO[C@H](C)c1cc(O)cc2c1-c1ccc(O)c(C)c1CC2	238785053	WZLIMTBWUWGVDC-GFCCVEGCSA-N	298.382	4.269	0	1	CIAF	
CCC[C@@H](c1nc2c(F)cnc(Cl)c2[nH]1)C(C)C	587955992	XRDQXNQXZPPBPQ-MRVPVSSYSA-N	269.751	4.290	0	1	CIAF	
c1ccc(-c2nc3sc(-c4ccccc4)cn3n2)cc1	1857772921	MQINFORAEYANLM-UHFFFAOYSA-N	277.352	4.125	0	1	CIAF	
CCC1=C[C@H](C[C@H](C)C[C@H](C)CC)OC1=CC(=O)OC	2356702984	GFRBKSGVXXSCBF-NFAWXSAZSA-N	280.408	4.241	0	1	CIAF	
Cc1cc2cc(-c3ccc([C@H](C)C(=O)O)cc3)ccc2[nH]1	17641	PDXDLMMRHHPKPH-LBPRGKRZSA-N	279.339	4.331	0	1	CIAF	
CC(=O)Oc1ccccc1SCCCc1ccccc1	13782099	AEONPOKEIUZARX-UHFFFAOYSA-N	286.396	4.337	0	1	CIAF	
O=Nc1c(O)nc2c(Cl)c(Cl)c(Cl)cc2c1O	27524387	SCZXZLFLCVPYQJ-UHFFFAOYSA-N	293.493	4.004	0	1	CIAF	
CC[C@@H]1NC(=O)c2[nH]c3ccccc3c2-c2ccccc21	42922180	XQYCTXUNQHOJSX-AWEZNQCLSA-N	276.339	4.029	0	1	CIAF	
Cc1ccc2c(c1CCC(C)C)CCC[C@@]2(C)CO	84670815	DKAXYJLPBDVEHE-SFHVURJKSA-N	260.421	4.170	0	1	CIAF	
CC(=O)O[C@H]1[C@@H]2C(C)=CC[C@@]1(C)[C@@]1(C)CCC[C@@]21C	238748787	KYMFKJUXEFKAOD-VIQHNZTISA-N	262.393	4.101	0	1	CIAF	
Cc1c(F)ccc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c12	587195791	NGTIHWCMPRXKLQ-NSHDSACASA-N	297.377	4.228	0	1	CIAF	
CC(C)Oc1ccc2nc(/C=C/c3ccc(N)cc3)[nH]c2c1	587251757	MZKORCNMVDELRA-BJMVGYQFSA-N	293.370	4.103	0	1	CIAF	
O=C1C[C@]2(CC[C@@H](C3CC3)C2)Oc2c1ccc1c2CCCC1	587524289	LOPMNDIMKDMBFG-FOIQADDNSA-N	296.410	4.480	0	1	CIAF	
CC(=O)c1cc2c(nc1C)-c1cc(C)c(C)cc1CCC2	653766989	ZMYITUZHJSYSBG-UHFFFAOYSA-N	279.383	4.365	0	1	CIAF	
CC(C)=C[C@H]1OC(=O)c2cc(O)c3[nH]c4ccccc4c3c21	2356404941	BGOUXUBWWGLYSU-CQSZACIVSA-N	293.322	4.204	0	1	CIAF	
CC(=O)OCC(C)=CCC[C@]1(C)[C@@H]2C[C@@H]1CC=C2C	2356725257	BDYQEBZJCFGMCH-BBWFWOEESA-N	262.393	4.268	0	1	CIAF	
C[C@H]1CN(Cc2ccccc2)CC[C@@]1(C)c1cccc(O)c1	13833015	QERVNGWALYIVQG-OXJNMPFZSA-N	295.426	4.192	0	1	CIAF	
C[C@H](N)Cc1ccc2cc(OCc3ccccc3)ccc2c1	40847818	KDDLNYYBHKHYRE-HNNXBMFYSA-N	291.394	4.309	0	1	CIAF	in-vivo
CCCCCCc1ccc(-c2nc(N)[nH]c2C)cc1	84731563	XZDBSTIEMRZCLY-UHFFFAOYSA-N	257.381	4.090	0	1	CIAF	
CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccccc5c4C=CN(C2)[C@@H]13	238739798	BFUVNQAOMRUOJS-YGOSVGOTSA-N	278.399	4.356	0	1	CIAF	
Cc1ccc2nc(-c3c[nH]cc3-c3csc(C)n3)[nH]c2c1	587021394	MHNVEWJHHWWWQN-UHFFFAOYSA-N	294.383	4.298	0	1	CIAF	
CC[C@@H](C)n1cc(Cl)c(-c2nc3cc(F)ccc3[nH]2)n1	587080362	PEUTZGWWQKKRBH-MRVPVSSYSA-N	292.745	4.190	0	1	CIAF	
C[C@@H](Oc1ccc(F)c(F)c1)c1nc2cccc(F)c2[nH]1	587151199	QXHGCTUMAHKRDW-MRVPVSSYSA-N	292.260	4.120	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](CCC)(C1CC1)CC2=O	587489521	PBZFASNGVBRXQS-SFHVURJKSA-N	288.387	4.259	0	1	CIAF	
CCc1nccn1-c1c(C)[nH]c2cc(Cl)c(F)cc12	587632121	PLEQMXBSTUPBCY-UHFFFAOYSA-N	277.730	4.017	0	1	CIAF	
Cc1cc2c(cc1C)-c1nc3c(cc1CCC2)C(=O)CCC3	653699602	KRIJGNFSVKEMGO-UHFFFAOYSA-N	291.394	4.373	0	1	CIAF	
Cc1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1	653706764	SHIUQFRACHBTMM-UHFFFAOYSA-N	276.339	4.206	0	1	CIAF	
CCCc1cc(=O)oc2c1cc(C)c1occ(C)c12	1857629192	PGBYBKDHDJANEW-UHFFFAOYSA-N	256.301	4.109	0	1	CIAF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)OC(=O)CC[C@@H]12	256437859	OXLWUQRYCMJFSG-KFZJALRRSA-N	264.409	4.325	0	3	CIAF	
Brc1ccccc1[C@H]1CC[C@H]2CCCCN21	6095465	NYBDMYWOGLTJBP-BXUZGUMPSA-N	280.209	4.139	0	1	CIAF	
CCc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3	13757616	KCQGEEQDLXFPPZ-QGZVFWFLSA-N	263.384	4.001	0	1	CIAF	
CN(C)[C@H]1CCc2ccccc2[C@H](c2ccccc2)C1	26834968	WUBABGHLEBDGMP-HKUYNNGSSA-N	265.400	4.085	0	1	CIAF	
CC(C)CCN1CCC[C@H](Nc2cccc3cnccc23)C1	28641919	XKFVECMYSQQWFL-KRWDZBQOSA-N	297.446	4.157	0	1	CIAF	
CCN(CC)c1cc(Oc2cccc3ccccc23)ncn1	34040546	XQJYERLSQPLDBJ-UHFFFAOYSA-N	293.370	4.268	0	1	CIAF	
O=C(O)Cc1c(-c2ccccc2)ccc2ccccc12	39212938	PPFFTCBQIDQLLH-UHFFFAOYSA-N	262.308	4.134	0	1	CIAF	
CC[C@H]1c2ccccc2-c2c([nH]c3ccccc23)C(=O)N1C	84617076	VBHYREJMPTWPCF-INIZCTEOSA-N	290.366	4.372	0	1	CIAF	
O=C(O)c1sc2c(Br)csc2c1Cl	84712672	VQALBFAWFNPYAK-UHFFFAOYSA-N	297.582	4.077	0	1	CIAF	
Cc1nccc2c3ccc(O)cc3n(Cc3ccccc3)c12	95552106	SZJTUBCBHRFAAE-UHFFFAOYSA-N	288.350	4.252	0	1	CIAF	
CC[C@@]12CCCN3CC[C@@]4(C(=Nc5ccccc54)CC1)[C@]32C	238782623	VAASAKDZOVAFNR-VAMGGRTRSA-N	294.442	4.459	0	1	CIAF	
CC(C)=CCC[C@H](C)C[C@H]1CC(=O)c2c(O)cccc2O1	299841176	YKCJEZVFOSRNLP-KBPBESRZSA-N	288.387	4.499	0	1	CIAF	
c1ccc(CCn2c3ccccc3c3ccccc32)nc1	474609863	WJOPNYSOSKLPHW-UHFFFAOYSA-N	272.351	4.432	0	1	CIAF	
CCC[C@H](C)[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587521846	DNBNAKIESRHCCP-SJCJKPOMSA-N	272.388	4.335	0	1	CIAF	
CCC[C@@H]1CCc2[nH]c3cc(Cl)ccc3c(=N)c2C1	1772633320	SFWHBURDUOAOTO-SNVBAGLBSA-N	274.795	4.206	0	1	CIAF	
O=C(O)c1ccc(-c2nc3ccccc3c3cc[nH]c23)cc1	1857749197	KBJAJTRPAFFCQJ-UHFFFAOYSA-N	288.306	4.081	0	1	CIAF	
C[C@@H]1C[C@@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@H](CNC1)[C@@H]2CC3	2356348040	WOBQEMZVRFCMHV-QAZMUZRASA-N	273.464	4.229	0	1	CIAF	
CC(=O)O[C@@H]1C(C(C)C)=C2CC[C@H](C)[C@@H]2CC1(C)C	2356499410	CUSVAEBRYUBFQZ-HZUKXOBISA-N	264.409	4.347	0	1	CIAF	
CCC[C@@H](C)c1oc(=O)c(C[C@@H](C)CC)cc1C	2356792466	JTEPOCODFJKCCN-NWDGAFQWSA-N	250.382	4.440	0	1	CIAF	
CCc1cc(NCc2cc3ccccc3s2)c(=O)[nH]c1C	5887218	OADBKKYLMLZYPI-UHFFFAOYSA-N	298.411	4.073	0	1	CIAF	
Brc1ccc2c(c1)CC/C2=C\c1ccncc1	13610830	MNQUPNOEJZVKRD-FMIVXFBMSA-N	286.172	4.331	0	1	CIAF	in-vivo
O=c1ccc(Cc2ccc3ccccc3c2)c(Cl)o1	40503598	LSPFEPQGLUNUKX-UHFFFAOYSA-N	270.715	4.037	0	1	CIAF	
CC[C@H]1CCC[C@@](C)(COC(C)=O)[C@H]2C=C[C@H](C)[C@@H]12	49853544	NCEKMDWUHDFBPC-SRQBIAJPSA-N	264.409	4.204	0	1	CIAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3cc(C)c(C)cc3[nH]2)cc1	586889246	LZTZIMJQUNUGTL-KDOFPFPSSA-N	294.398	4.325	0	1	CIAF	
C[C@H]1CCO[C@H](c2nc3cccc(C(C)(C)C)c3[nH]2)C1	586916864	HPCDYWGNRFGUHI-FZMZJTMJSA-N	272.392	4.348	0	1	CIAF	
Cc1cc(C)c2nc(C(=O)Cc3ccc(Cl)cc3)[nH]c2c1	587071948	NWHWIYKSUGKVSW-UHFFFAOYSA-N	298.773	4.259	0	1	CIAF	
Cc1nc2cccc3c2c(c1Cc1ccccc1F)CC3	587212380	HHYGBVLDBTXULK-UHFFFAOYSA-N	277.342	4.372	0	1	CIAF	
CC[C@@H]1C[C@H](C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2	587404743	HDELBIFOBQMOMC-BVRBVLIYSA-N	287.403	4.127	0	1	CIAF	
CCC[C@@]1(C2CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587520683	BHNKCDYLMOUOCX-IBGZPJMESA-N	284.399	4.480	0	1	CIAF	
CC(C)c1[nH]c2c(C(=O)O)cccc2c1-c1cccnc1	587637857	AULGASVLBHNOIC-UHFFFAOYSA-N	280.327	4.052	0	1	CIAF	
Cc1ccnc(Nc2cc(C)cc(-c3ccc(F)nc3)n2)c1	1772573333	YTIOVQQBAZZWLC-UHFFFAOYSA-N	294.333	4.038	0	1	CIAF	
c1cnc(-c2nc(-c3cc4ccccc4o3)cs2)nc1	1857653320	CGAYYRCIWCOKTO-UHFFFAOYSA-N	279.324	4.013	0	1	CIAF	
Oc1ccc(-c2nc3cc(O)cc(-c4ccco4)c3o2)cc1	13583726	KLTLQYGMFIDEPA-UHFFFAOYSA-N	293.278	4.166	0	1	CIAF	
c1cncc(CNC2c3ccccc3Oc3ccccc32)c1	28228038	UTHBAGZPXBMJKG-UHFFFAOYSA-N	288.350	4.067	0	1	CIAF	
CCc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1	72137908	QIGIITMHNCUJQN-JLHYYAGUSA-N	276.339	4.469	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2C[C@H](F)[C@@H]1N2C	100784606	IADBQJBYXQKMJN-BPKGMFCQSA-N	279.374	4.140	0	1	CIAF	
COc1c(-c2ccc(Cl)cc2)oc2ccccc2c1=O	299826952	IQGWKRHAXYWTSI-UHFFFAOYSA-N	286.714	4.122	0	1	CIAF	
C=Cc1nc2cccc3c2c(c1C)-c1ccccc1C3=O	587207747	UNXBQTMSTGXJOD-UHFFFAOYSA-N	271.319	4.398	0	1	CIAF	
Cc1ccc([C@H]2Cc3nc4cccc5c4c(c32)CC5)cc1	587215204	JICVABMDAGFVFV-MRXNPFEDSA-N	271.363	4.330	0	1	CIAF	
Cc1nscc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587539922	YPIPUVWFLZHSOU-MRXNPFEDSA-N	299.395	4.037	0	1	CIAF	
Oc1cc(F)c(-c2ccc3cc(O)ccc3c2)c(F)c1	13645047	AUZLISXBMGKYGA-UHFFFAOYSA-N	272.250	4.196	0	1	CIAF	in-vivo
Cc1nc(N2CCCCC2)c2oc(-c3ccccc3)cc2n1	13835038	AMMCABHUSVJTAC-UHFFFAOYSA-N	293.370	4.189	0	1	CIAF	
CC[C@@]12CCCN3CC[C@]4(C(=Nc5ccccc54)CC1)[C@H]32	26262501	FGFBHTJUUGUSCK-QRVBRYPASA-N	280.415	4.069	0	1	CIAF	
CCCC(=O)Nc1c2c(nc3ccccc13)CC[C@@H](C)C2	29316171	FCBKFXXXKHJQRX-GFCCVEGCSA-N	282.387	4.098	0	1	CIAF	
Fc1ccc2[nH]cc([C@H]3CC[C@H](N4CCCC4)C3)c2c1	38778625	XUQVICPWJMOKDT-JSGCOSHPSA-N	272.367	4.039	0	1	CIAF	
Clc1ccc(C2=NCCCN=C2c2ccccc2)cc1	40977381	QIJBXSLGYBLQJZ-UHFFFAOYSA-N	282.774	4.022	0	1	CIAF	
CC1=Cc2cc(C)c(CCC3=CCOC3=O)c(C)c2CCC1	59587958	AZVREFBOZWOSCN-UHFFFAOYSA-N	296.410	4.459	0	1	CIAF	biogenic,in-vitro
Cc1ccccc1CNCc1coc(-c2ccc(F)cc2)n1	72100901	DZLWCGUKLKJKOK-UHFFFAOYSA-N	296.345	4.079	0	1	CIAF	
CC1=C[C@@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@@H](C1)C2	100380750	UKCBMHDZLYYTMI-QWRGUYRKSA-N	284.790	4.466	0	1	CIAF	in-vivo
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@H]2C[C@@H](F)[C@H]1N2C	253670538	IADBQJBYXQKMJN-SIRPWMCASA-N	279.374	4.140	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1	586883044	FLBHAYVWDHNZCP-PAKFGRKTSA-N	284.378	4.478	0	1	CIAF	
c1ccc(CO[C@H]2Cc3c2nc2cccc4c2c3CC4)cc1	587214616	UAKZPLTYEQYFBJ-SFHVURJKSA-N	287.362	4.147	0	1	CIAF	
c1cc2c3c(cc(CCC4CCCC4)nc3c1)CC2	587214666	WAABEBXCODWTNY-UHFFFAOYSA-N	251.373	4.456	0	1	CIAF	
CCc1c(-c2ccc(F)cc2)[nH]c2c(C(=O)O)cccc12	587637687	GDIPVIAYFADRHY-UHFFFAOYSA-N	283.302	4.235	0	1	CIAF	
Cc1cnc(Cl)c2[nH]c(C[C@@H]3C[C@H]3c3ccccc3)nc12	587961773	UFRRHYNIVMYWQV-STQMWFEESA-N	297.789	4.266	0	1	CIAF	
Cc1ccnc2[nH]c(C=C3C4CC5CC(C4)CC3C5)nc12	587967585	OTOGCGOIKUSOGP-UHFFFAOYSA-N	279.387	4.106	0	1	CIAF	
CCOC(=O)[C@H](C)c1ccc2c(C)cc(OC)c(C)c2c1	1772594312	UWZGPAWPMKJPJQ-GFCCVEGCSA-N	286.371	4.132	0	1	CIAF	
Fc1cccc2cnc([C@@H]3COC4(CCCCC4)O3)cc12	1857570997	PWYYPMDJVZYEHF-INIZCTEOSA-N	287.334	4.122	0	1	CIAF	
CC(=O)O[C@@H]1C[C@@H]2[C@@H](C)CCC(=C(C)C)[C@H]2C=C1C	2356681703	COZXYLPUTNJTGH-KSHAWTQOSA-N	262.393	4.267	0	1	CIAF	
Cc1ccc(C)c(NCCCCCCCC(=O)O)c1	95600430	FUHRVEGRLOPBET-UHFFFAOYSA-N	263.381	4.141	0	3	CIAF	
C[C@H]1C[C@]23CC[C@H]1C[C@H]2[C@@]12CCC[C@@H](CNC1)[C@H]2CC3	38792170	WOBQEMZVRFCMHV-XABDGBQESA-N	273.464	4.229	0	1	CIAF	in-vitro
Cc1ccc2c(c1)CN(CCC1CCCCC1)C(=O)N2	45337731	PEZMPTPQPUJABI-UHFFFAOYSA-N	272.392	4.313	0	1	CIAF	
C(=C/c1cn(/C=C/c2ccccc2)nn1)\c1ccccc1	59619530	UXYZLRXTAAKALQ-LDHFCIDVSA-N	273.339	4.076	0	1	CIAF	
CCC(=O)NC1=Cc2ccccc2[C@H](c2ccccc2)C1	82154721	VGZABOUDXVUKQG-SFHVURJKSA-N	277.367	4.089	0	1	CIAF	
CC/C=C/N1[C@@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2	100753768	IGDYPUKNLMTHLR-SWFFRALZSA-N	252.361	4.153	0	1	CIAF	
CC/C=C/N1[C@H]2CC[C@@H]1c1c([nH]c3ccccc13)C2	100753777	IGDYPUKNLMTHLR-RWAYDXPQSA-N	252.361	4.153	0	1	CIAF	
COc1cc(O)cc(-c2cc3c(OC)c(C)ccc3o2)c1	238785268	IDYIURBQDWSTHW-UHFFFAOYSA-N	284.311	4.131	0	1	CIAF	
Cc1c(Cl)ccc2nc([C@@H]3C[C@H](O)c4ccccc43)[nH]c12	586901993	JVUJJRZGPHMKOC-DOMZBBRYSA-N	298.773	4.094	0	1	CIAF	
Cc1c(-c2nc3c(C)ccc(C)c3[nH]2)oc2c1[C@@H](O)CCC2	586905447	PELHZHQFMJSIGS-LBPRGKRZSA-N	296.370	4.118	0	1	CIAF	
Fc1cc(F)c2[nH]c(/C=C\c3ccsc3)nc2c1	587025129	HQXVRPBYJFTHAQ-UPHRSURJSA-N	262.284	4.073	0	1	CIAF	
COc1cccc2nc(CCc3ccccc3Cl)[nH]c12	587059136	OPWZRIHQMRJDJU-UHFFFAOYSA-N	286.762	4.010	0	1	CIAF	
Cc1cc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c2cc1C	587196747	YLIMRRVBPCSTTL-CQSZACIVSA-N	293.414	4.398	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(Cn3cccn3)c2c1	587642594	NNQCMFWOIABFPK-GFCCVEGCSA-N	267.376	4.235	0	1	CIAF	
FC(F)(F)c1ccc2nc(C=C3CCC3)[nH]c2c1	587964766	HMPHVBJZXCKGSB-UHFFFAOYSA-N	252.239	4.149	0	1	CIAF	
c1cnc(-c2nc(-c3cc4ccccc4s3)cs2)nc1	1857758167	WXLQIBQOMZVYML-UHFFFAOYSA-N	295.392	4.482	0	1	CIAF	
CC(=O)O[C@@H]1CC[C@@]23C=C(C)C[C@@]2(C)CC[C@@]1(C)C3	2356330663	NYXCFGQULICOMK-TWMKSMIVSA-N	262.393	4.245	0	1	CIAF	
CCc1ccc2c(c1)NC(=O)[C@@]2(C)Cc1ccccc1Cl	61908547	ZZIPJQLDXMJDIG-SFHVURJKSA-N	299.801	4.355	0	3	CIAF	
Cc1ccc(O)c([C@H](C)c2c[nH]c3ccccc23)c1	203463693	KNEAOYMSOZYNJL-LBPRGKRZSA-N	251.329	4.334	0	3	CIAF	
CC(=O)N(Cc1ccco1)C[C@@H]1[C@@H](C)CC(C)=C(C)[C@@H]1C	4023745	HMICBVNADTYEPS-DHSIGJKJSA-N	289.419	4.257	0	1	CIAF	biogenic
CC(=O)SCC1=C[C@H]2Cc3ccoc3C(C)(C)[C@H]2CC1	15222090	QILZMRWUNGHNKA-GJZGRUSLSA-N	290.428	4.346	0	1	CIAF	
CC[C@@H]1N=CN(Nc2cccc(C)c2)[C@@H]1c1ccccc1	29338356	TXIJASRDZSBOCU-ZWKOTPCHSA-N	279.387	4.186	0	1	CIAF	
O=C(O)CCCCC[C@@H]1CC[C@@H]2[C@@H](C1)[C@H]1[C@H]3CC[C@@H]3[C@H]21	102184750	AYMKDPCMEDAVJJ-DAMORXRNSA-N	276.420	4.340	0	1	CIAF	
Clc1cc(Cl)cc(C2=NOCc3ccccc32)c1	103184837	FOPYCNZISYDITF-UHFFFAOYSA-N	278.138	4.276	0	1	CIAF	
CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1F	103237829	XAOZUAPXTWNERM-UHFFFAOYSA-N	280.383	4.438	0	1	CIAF	
CCc1ccc2nc([C@H](O)[C@@H](C)c3ccc(C)cc3)[nH]c2c1	586894291	ZNXXFADIQPWFHH-SCLBCKFNSA-N	294.398	4.271	0	1	CIAF	
CCOc1ccc(-c2cc3c4c(cccc4n2)CC3)c(O)c1	587214222	OSUMZHRFQSQTJQ-UHFFFAOYSA-N	291.350	4.105	0	1	CIAF	
CC1(C)CCC(Cc2nc3ccc(Cl)nc3[nH]2)CC1	587960920	CNLSYJHJKCBEIQ-UHFFFAOYSA-N	277.799	4.370	0	1	CIAF	
Cc1c2n(c3ccccc13)C[C@H](C)O[C@@H]2c1ccccc1	653835833	BQYQTSNUGDOYNM-ORAYPTAESA-N	277.367	4.458	0	1	CIAF	
COc1cccc(/C=C/c2ccc(F)cc2)c1OC	1772657088	ZKRRQCMOUJBBEQ-RMKNXTFCSA-N	258.292	4.013	0	1	CIAF	
CCCCSC1=N/C(=C\c2ccccc2O)C(Cl)=N1	6009812	ZYEYWKKGULTKEU-LUAWRHEFSA-N	294.807	4.273	0	1	CIAF	
C1=C(c2ccc(-c3ccccc3)o2)C2CCN1CC2	13766629	ILAZBCOZIJMNAN-UHFFFAOYSA-N	251.329	4.013	0	1	CIAF	
O=C(c1cc(-c2ccccc2)cs1)C(F)(F)F	45259743	HOLSXBABCYGHIT-UHFFFAOYSA-N	256.248	4.160	0	1	CIAF	
Clc1ccccc1-c1nc(CN2CCCCCC2)co1	64399336	YHWXVPHDZBFACA-UHFFFAOYSA-N	290.794	4.371	0	1	CIAF	
CC(C)=CCC[C@@H](C)C[C@@H]1CC(=O)c2ccc(O)cc2O1	299841223	YQPJMXQVQXHRIS-UKRRQHHQSA-N	288.387	4.499	0	1	CIAF	
COc1cccc(-c2nc3cccc4c3c(c2C)CC4)c1	587213686	KAXBLZYRNSJWCC-UHFFFAOYSA-N	275.351	4.317	0	1	CIAF	
C[C@]12C[C@H]1CCC[C@]21CC(=O)c2ccc3c(c2O1)CCCC3	587528975	HFOPKGHMGVTJDQ-UAOJZALGSA-N	296.410	4.480	0	1	CIAF	
CCN(CC)Cc1c(C)[nH]c2cc(Cl)c(F)cc12	587630841	RBJZUEDXDXQUOF-UHFFFAOYSA-N	268.763	4.111	0	1	CIAF	
Oc1cc(-c2ccccc2)c(O)c2c1-c1ccccc1CO2	1772629442	NZXXHBCJBDXGSJ-UHFFFAOYSA-N	290.318	4.324	0	1	CIAF	
CCOc1ccc(/C=C\c2cc(OC)cc(OC)c2)cc1	13607316	KDXLDHCWXKUFFD-WAYWQWQTSA-N	284.355	4.273	0	1	CIAF	
CCC[C@@H](C)/C=C(\C)[C@@H](OC(=O)CC)[C@@H](C)C(=O)CC	14511755	YTCLMGGWKSDFLX-NIYQNQTLSA-N	282.424	4.306	0	1	CIAF	
Cc1[nH]cnc1Cc1nc(-c2cccc(Cl)c2)cs1	26642914	MHPXMTHMWAXDPJ-UHFFFAOYSA-N	289.791	4.086	0	1	CIAF	
Nc1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1	28571606	NTAJNMDKXYZMKZ-UHFFFAOYSA-N	267.353	4.370	0	1	CIAF	in-vivo
CC[C@H](c1ccc(-c2ccc(O)cc2)cc1)n1ccnc1	40979131	LYYLXDSSMORBEQ-GOSISDBHSA-N	278.355	4.255	0	1	CIAF	in-vivo
CC/C=C\[C@H](CC)C[C@]1(CC)C=C(CC)C(=O)O1	213034393	LTZNAWIQNGLESM-BWZZMRCASA-N	250.382	4.411	0	1	CIAF	
CCCOc1ccccc1[C@@H]1CC(=O)c2ccccc2O1	299860432	GQKZYZQYGHSVSN-SFHVURJKSA-N	282.339	4.182	0	1	CIAF	
Fc1nc(Cl)ccc1-c1nc2cccc(Cl)c2[nH]1	587177362	FZVNWXVEYOJLDW-UHFFFAOYSA-N	282.105	4.071	0	1	CIAF	
Fc1cccc(-c2[nH]c3cc(F)ccc3c2-n2ccnc2)c1	587634749	PVMVMANKHMFDGH-UHFFFAOYSA-N	295.292	4.299	0	1	CIAF	
Clc1cc2nc(C=C3CCC3)[nH]c2cc1Cl	587964956	KINRKKQOXLEADO-UHFFFAOYSA-N	253.132	4.437	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@@H]2c1cc(F)c(F)c(F)c1	963010125	LWCRATDDVRNQLO-CQSZACIVSA-N	297.345	4.017	0	1	CIAF	
O=S(=NC(F)(F)F)(c1ccccc1)c1ccccc1	1857618745	JDNACOWXAWBQHY-UHFFFAOYSA-N	285.290	4.092	0	1	CIAF	
COc1cccc(C=Cc2nccc3ccccc23)c1OC	1857622029	QSJOMUILXIIUFZ-UHFFFAOYSA-N	291.350	4.422	0	1	CIAF	
c1ccc(NC2=NCCN2CCCC2CCCCC2)cc1	36386655	WOACCDFHVHLZKO-UHFFFAOYSA-N	285.435	4.131	0	3	CIAF	
CCCN(CCC)[C@@H]1C=Cc2c(OC)cccc2[C@H]1C	14953303	YNNTVNSZMGTKJL-RHSMWYFYSA-N	273.420	4.316	0	1	CIAF	in-vitro
CC1(C)CCC[C@]2(C)[C@@H](/C=C/P(=O)(O)O)[C@H]3CC[C@@H]2[C@H]31	28645609	WTPUEHSGSTZFDV-QYVITCMXSA-N	298.363	4.166	0	1	CIAF	
CCCCC/C=C\C/C=C\C/C=C\C[C@@]1(O)C=CC(=O)O1	40861531	LVCOGODTZXUSJZ-ASAJVGERSA-N	290.403	4.207	0	1	CIAF	
CCN(CC)c1cc2oc(=O)ccc2cc1-c1cccs1	72122759	BQMLGBPDJRGQQC-UHFFFAOYSA-N	299.395	4.368	0	1	CIAF	
CCCCC/C=C/C=C/CCC(=O)NCC(C)C	85644732	ZZRUATRJSMWKIB-BNFZFUHLSA-N	251.414	4.232	0	1	CIAF	biogenic,in-vitro
CCOc1nc(-c2cccc(Cl)c2)nc2ccccc12	95771640	MMBDTZMMBFJXHK-UHFFFAOYSA-N	284.746	4.349	0	1	CIAF	
c1ccc2c(c1)[C@H]1[C@@H]3CCC[C@@H]3[C@H]2N2CCCC[C@H]12	137417097	AZVQKVODWGHOBA-WJNMYVKJSA-N	253.389	4.109	0	1	CIAF	
Cc1oc2c(c1-c1nc3c(C)ccc(C)c3[nH]1)C(=O)CCC2	586903237	HPORTDYJUBHQCX-UHFFFAOYSA-N	294.354	4.267	0	1	CIAF	
Cc1c(-c2ccc(F)cc2)nc2cccc3c2c1CC3	587212074	BIFXHLVNPBITOX-UHFFFAOYSA-N	263.315	4.448	0	1	CIAF	
CC[C@@H](C)C[C@@]1(CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587444602	WCMCYNOUFSLNRW-YRILPIOLSA-N	288.387	4.028	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](C)(CC1(C)CC1)CC2=O	587479306	CZZXSPMMBNOPPA-SFHVURJKSA-N	288.387	4.259	0	1	CIAF	
CC1=Cc2c([nH]c3ccccc23)[C@@H]2C=C[C@H](C)O[C@@H]12	2356677846	KZHPTHJMLQEMSH-BNLOLNQZSA-N	251.329	4.012	0	1	CIAF	
c1ccc(-c2[nH]c3ccccc3c2CCN2CCCC2)cc1	1489863	QGQVKTDTPMQADW-UHFFFAOYSA-N	290.410	4.473	0	1	CIAF	
Cc1cncc(Cc2ccc(-c3ccccc3)nc2)c1	96282864	FLLIVPRKOUZFTG-UHFFFAOYSA-N	260.340	4.043	0	1	CIAF	
CCC1=C[C@@H]2Cc3nc4cccc(F)c4c(N)c3[C@@H](C1)C2	100869875	TUVOGCOVFCKQFT-RYUDHWBXSA-N	282.362	4.342	0	1	CIAF	
CCCN(C)[C@H]1CCc2ccc(O)cc2[C@H]1c1ccccc1	253637768	XYEUSNAILZBOBK-VQTJNVASSA-N	295.426	4.181	0	1	CIAF	
C[C@@H]1CCc2sc(-c3nc4ccccc4[nH]3)cc2C1	587033438	IJXAEODYKJZRIF-SNVBAGLBSA-N	268.385	4.416	0	1	CIAF	
Cc1ccc2nc([C@H](C)Oc3ccc(F)c(F)c3)[nH]c2c1	587152175	XCPBVAYANSCHNV-JTQLQIEISA-N	288.297	4.290	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](CC[C@@H]1C[C@H]3CC[C@H]1C3)O2	587406845	WIXMFWIEMNEKMW-BYNSBNAKSA-N	299.414	4.127	0	1	CIAF	
CC1(C)CCC(Cc2nc3ccc(C(=O)O)cc3[nH]2)CC1	587963553	OJADBOPIMTVUTD-UHFFFAOYSA-N	286.375	4.020	0	1	CIAF	
CCCC/C=C\c1nc2c(Cl)cnc(Cl)c2[nH]1	587965944	QQPKKMAOBRBGBB-WAYWQWQTSA-N	270.163	4.468	0	1	CIAF	
Cc1nc(Nc2cccc(Cl)c2)c(C)c(C)c1O	1772644915	JEMFLPLIKXYBCD-UHFFFAOYSA-N	262.740	4.109	0	1	CIAF	
Cc1ccc2c(C)nc3oc(-c4ccccc4)nc3c2n1	1857620117	QQAYQQXIJBEEGB-UHFFFAOYSA-N	275.311	4.055	0	1	CIAF	
C[C@](O)(c1cccc(F)c1)c1nc(-c2ccccc2)cs1	61898826	RQWQBTRGXMWTNR-KRWDZBQOSA-N	299.370	4.205	0	3	CIAF	
CC1=C[C@H]2Cc3nc4cc(F)cc(F)c4c(N)c3[C@@H](C1)C2	13835504	NKJPXDDMWQSODY-ZJUUUORDSA-N	286.325	4.091	0	1	CIAF	
Cc1cc2c(OCc3ccc(Cl)cc3)ncnc2s1	21641424	AUWLRCPXQUQMTF-UHFFFAOYSA-N	290.775	4.232	0	1	CIAF	
Cc1cccc2ncc(CSCc3ccccc3)n12	26731065	UGPCCWBXQOIFRO-UHFFFAOYSA-N	268.385	4.076	0	1	CIAF	
O=C(O)CCCCC[C@@H](c1ccccc1)c1cccnc1	26741998	NCHXDXPFIGADRC-KRWDZBQOSA-N	283.371	4.249	0	1	CIAF	
Cc1c[n+](C)ccc1/C=C/c1cccc2ccccc12	26838908	KOLSSJXYOWRVHO-ZHACJKMWSA-N	260.360	4.143	0	1	CIAF	
COc1cc(/C=C/C=C/c2nc3ccccc3o2)ccc1O	27205778	XCGFAVPYODJLGG-VDESZNBCSA-N	293.322	4.269	0	1	CIAF	
CN(C)CCCOc1ccccc1/C=C/c1ccccc1	27714689	LPCVTLYCJFBDLI-BUHFOSPRSA-N	281.399	4.188	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/C(=O)N(C)C	27993714	OXLKXVXFHQSCFD-NWFDBUFXSA-N	263.425	4.494	0	1	CIAF	
COC(=O)c1ccc(Nc2cccc3ccccc23)cc1	60329759	HQSYOWMCZBFNDS-UHFFFAOYSA-N	277.323	4.370	0	1	CIAF	
CC1(C)CCCN(CCCCN2CCCC(C)(C)C2)C1	73275709	AYQILIAHRPYKJP-UHFFFAOYSA-N	280.500	4.011	0	1	CIAF	
Clc1ccc(-c2cncc([C@@H]3C[C@@H]4CC[C@@H]3N4)c2)cc1	100580079	PBZKITRBPZIVFA-ULQDDVLXSA-N	284.790	4.010	0	1	CIAF	
Clc1cc(Cl)c2[nH]c(C3=CCCC3)nc2c1	586885440	UTRJAZWVOYGNMS-UHFFFAOYSA-N	253.132	4.437	0	1	CIAF	
Cc1ccnc2nc(-c3ccc(-c4nccs4)s3)[nH]c12	587023813	PPMAGZHSHUEMPX-UHFFFAOYSA-N	298.396	4.118	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3ccc4ccccc4c3N)nc2c1	587253366	JORQTYISGNFKKQ-UHFFFAOYSA-N	291.329	4.413	0	1	CIAF	
COc1ccsc1C(=O)c1coc2ccc(Cl)cc12	587279213	PBDNNFVIVSRXJS-UHFFFAOYSA-N	292.743	4.387	0	1	CIAF	
Cc1c(-c2cccc(F)c2F)[nH]c2c(C(=O)O)cccc12	587637731	ORXAUUKNGCZFLH-UHFFFAOYSA-N	287.265	4.120	0	1	CIAF	
CCCCc1c(SC)c2cnccn2c1SC	653847486	FTTHOHMYTJQMKL-UHFFFAOYSA-N	266.435	4.121	0	1	CIAF	
CCCc1ccc(Nc2nc(C)c(O)c(C)c2C)cc1	1772588906	QMQNIJBMYCLYAC-UHFFFAOYSA-N	270.376	4.409	0	1	CIAF	
CC(C)=C1C(=O)Nc2ccc(OCc3cccc(F)c3)cc21	1857570230	IZROZNZAWLTSKZ-UHFFFAOYSA-N	297.329	4.150	0	1	CIAF	
NCC=Cc1cccc(-c2nccc3c2[nH]c2ccccc23)c1	2356771447	XZVXHXOIDZOOAB-UHFFFAOYSA-N	299.377	4.355	0	1	CIAF	
CC[C@H]1CCC[C@]23CCN(C)[C@H](Cc4ccc(OC)cc42)[C@@H]13	26672326	YVQUDXXGBTXQLA-PSAKCFHXSA-N	299.458	4.020	0	1	CIAF	
Clc1cccc(C2=NO[C@H](c3cccc(Cl)c3)O2)c1	45497268	SBKCMKXTMWVHPP-CQSZACIVSA-N	294.137	4.401	0	1	CIAF	
Fc1ccc(-n2cc(-c3ccnc4ccccc34)cn2)cc1	84615604	RSENJFCYTSPZME-UHFFFAOYSA-N	289.313	4.227	0	1	CIAF	
S=c1[nH]nc(-c2ccccc2Sc2ccccc2)[nH]1	103211950	OBUIUIRMVMMCHW-UHFFFAOYSA-N	285.397	4.285	0	1	CIAF	
c1ccc2c(c1)[C@@H]1[C@@H]3CCCCN3[C@@H]2[C@@H]2CCC[C@@H]12	253650432	AZVQKVODWGHOBA-MWIANEHASA-N	253.389	4.109	0	1	CIAF	
C[C@@H]1[C@H](C(C)(C)O)CC[C@]1(C)/C=C/c1ccc(O)cc1	299814115	LCKVCMDFSAGHIF-USXQQOLCSA-N	274.404	4.229	0	1	CIAF	
COc1cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1C	586884259	PEELAANLNKYYQG-WFTHSTBKSA-N	296.414	4.348	0	1	CIAF	
COc1cc2nc(/C=C\c3ccc(C)c(F)c3)[nH]c2cc1C	587146232	FMLRDQMKNOAVJA-SREVYHEPSA-N	296.345	4.498	0	1	CIAF	
Nc1c(-c2nc3cc(Cl)ncc3[nH]2)ccc2ccccc12	587253958	IGIVHTDFKYYHHU-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H]([C@@H](C)CCC)CC2=O	587491865	ZSKACMRTLWZGBP-ZBEGNZNMSA-N	276.376	4.115	0	1	CIAF	
Cc1cccc(OCc2nc3cccc(Cl)c3[nH]2)c1C	587564524	VFHAYSIKHPEUPO-UHFFFAOYSA-N	286.762	4.412	0	1	CIAF	
COc1ccccc1[C@@]1(C)C[C@H]1c1nc2cccc(F)c2[nH]1	587929137	GIUUBTBUUYXEFW-KPZWWZAWSA-N	296.345	4.156	0	1	CIAF	
Cc1cc2[nH]c(C(C)(C)c3ccccc3C)nc2c(C)n1	587955669	SNZNTAORJIKDSH-UHFFFAOYSA-N	279.387	4.209	0	1	CIAF	
COc1ccc2c(Nc3cccc(F)c3)ccnc2c1	1203525228	YEICYOUODXLTPT-UHFFFAOYSA-N	268.291	4.126	0	1	CIAF	
NC(=O)N1c2ccccc2C=Cc2cccc(Cl)c21	1857641582	GTSZNXSPSRXHQE-UHFFFAOYSA-N	270.719	4.041	0	1	CIAF	
CC(=O)[C@H](C)C[C@@H](C)C=CCCC=C(C)CCC(=O)O	2356751748	LLXODWJRLDBRID-LSDHHAIUSA-N	280.408	4.385	0	1	CIAF	
C=Cc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12	254095539	BFKMKTXWLSOMEF-KXOXPVICSA-N	298.426	4.252	0	3	CIAF	
CN(C)C1CCC(C[C@@H]2CCc3ccccc32)CC1	5599656	ASNAXKLXGVFRHB-WIHSUSGWSA-N	257.421	4.227	0	1	CIAF	
c1ccc(Cc2ccc(OCCN3CCCCC3)cc2)cc1	13805324	SZHPDVDDEHOKPJ-UHFFFAOYSA-N	295.426	4.142	0	1	CIAF	
COc1cc(OC)cc(-c2ccc3cc(O)ccc3c2)c1	28526483	HYWKEQNSMAOKKU-UHFFFAOYSA-N	280.323	4.230	0	1	CIAF	in-vivo
Cc1ccc([C@H]2C[C@H]3CC[C@@H]([C@H]2c2cc(C)no2)N3C)cc1	33997239	JWOFBAPJYPWTNI-VXNCWWDNSA-N	296.414	4.025	0	1	CIAF	
CCCCC(=O)c1cc2c(c(C(C)(C)C)c1)OCC2	38600412	XTFOFLYSTXOJGF-UHFFFAOYSA-N	260.377	4.292	0	1	CIAF	
Oc1ccccc1CCC1=NO[C@H](CCc2ccccc2)C1	49069012	JLQNOXGHAYHLFK-GOSISDBHSA-N	295.382	4.103	0	1	CIAF	
CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](N)CC[C@@H]12	49071764	KMGONLGILNLKFS-SSGANFLRSA-N	299.458	4.138	0	1	CIAF	
CN(C)c1cccc(/C=C/c2c(F)cccc2F)c1	95576027	BINPOJPCWOBIRW-MDZDMXLPSA-N	259.299	4.201	0	1	CIAF	
COC(=O)C1=C(c2ccc3ccccc3c2)[C@H]2CC[C@H]1C2	101418787	XDXOHQKHKUUZHQ-HOTGVXAUSA-N	278.351	4.196	0	1	CIAF	
OCCCCCCCC[C@@H]1C[C@H]2[C@H]1[C@H]1[C@H]2[C@@H]2[C@@H]3CC[C@@H]3[C@@H]12	102186193	OMPYRTSKXURLIN-KLJREVGLSA-N	288.475	4.494	0	1	CIAF	
Fc1c(F)c(F)c2[nH]c(-c3ccoc3C3CC3)nc2c1F	586901035	HROHWIVUEDFPOH-UHFFFAOYSA-N	296.223	4.257	0	1	CIAF	
Clc1cncc2nc([C@@H]3Cc4ccccc4S3)[nH]c12	587042905	OEDSKIVEHNVYSW-LBPRGKRZSA-N	287.775	4.001	0	1	CIAF	
CNc1cc(Cl)ccc1-c1nc2ccc(F)c(F)c2[nH]1	587066779	HIPUYMNMHSTQLI-UHFFFAOYSA-N	293.704	4.203	0	1	CIAF	
Fc1ccc(OCc2nc3ccc4c(c3[nH]2)CCCC4)cc1	587169157	URNUQLIHHKTXEM-UHFFFAOYSA-N	296.345	4.160	0	1	CIAF	
Cc1cccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c12	587174035	CQDMGEJHULVPGX-UHFFFAOYSA-N	279.318	4.083	0	1	CIAF	
Cc1c(Cl)ccc2[nH]c(-c3ccc(CN=O)cc3)nc12	587190764	QPOLWHJOWAPMDB-UHFFFAOYSA-N	285.734	4.458	0	1	CIAF	
COc1cccc(Cc2nc3cc4ccccc4cc3[nH]2)c1	587931336	NXOPQQOJPHBJMT-UHFFFAOYSA-N	288.350	4.316	0	1	CIAF	
Cc1ccc(F)c([C@@]2(C)NCCc3c2sc(C)c3C)c1	963009260	KXXWFWYJTINADJ-QGZVFWFLSA-N	289.419	4.222	0	1	CIAF	
CCN(C(C)=O)c1ccccc1SCc1ccccc1	1772606375	AIJDNFWDBUIGHX-UHFFFAOYSA-N	285.412	4.352	0	1	CIAF	
COc1ccc2[nH]c(Cc3cc4cc(F)ccc4[nH]3)cc2c1	13703798	XWLZXIPGMIVWEE-UHFFFAOYSA-N	294.329	4.388	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2c(F)ccc(C(C)=O)c2C1	13759311	KEBFMKIINLQFBA-CQSZACIVSA-N	291.410	4.008	0	1	CIAF	
COc1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2	14660690	SIQSVCRIJUURID-FUHWJXTLSA-N	274.404	4.431	0	1	CIAF	
CN(C)[C@H]1CC[C@@H](c2c[nH]c3ccc(Cl)cc23)C1	38526173	DYOYYGBHMXEZCE-PWSUYJOCSA-N	262.784	4.019	0	1	CIAF	
CC/C=C\C/C=C\C/C=C\CC/C=C/COCC(=O)O	40865682	BJYYIZGGYGZMCV-TWMAVKMASA-N	278.392	4.283	0	1	CIAF	
O=C(O)CC/C=C\C[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1cccnc1	100021549	WDQMLODRNDPFTE-FFVKDDACSA-N	285.387	4.022	0	1	CIAF	
c1ccc(COC2(c3ccccc3)C[C@H]3CC[C@H](C2)N3)cc1	101300541	DFUGHSKLQQMYID-RTBURBONSA-N	293.410	4.013	0	1	CIAF	in-vivo
C=C(NC(C)C)c1cc2c(=O)oc3ccc(C)cc3c2s1	169709107	JNTPJFIGZNHYRW-UHFFFAOYSA-N	299.395	4.285	0	1	CIAF	
CC(C)c1cccc(Nc2c(N)oc3cnccc23)c1	222977679	XHRMLKVEEUWNSZ-UHFFFAOYSA-N	267.332	4.277	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc(F)c(Br)c2[nH]1	586891008	QNNYCYPEQAXZMU-UHLUBPPHSA-N	297.171	4.368	0	1	CIAF	
Oc1ccc(C2(c3nc4cccc(Cl)c4[nH]3)CC2)cc1	586896800	YNKUVPCONAWNQT-UHFFFAOYSA-N	284.746	4.002	0	1	CIAF	
CC[C@H]1CCCCN1C(=O)c1c(C)[nH]c2cc(F)ccc12	587637142	WEVAEXHTDVBPEA-ZDUSSCGKSA-N	288.366	4.020	0	1	CIAF	
COc1cc2c(cc1C)C=C[C@H]1C(C)(C)[C@@H](O)CC[C@]21C	2356554683	VOAVINJXKSDKJS-JENIJYKNSA-N	286.415	4.085	0	1	CIAF	
Cc1ccccc1-c1c[nH]c([C@H](O)c2ccc(Cl)cc2)n1	61896250	RERSXDFNKOXDRA-MRXNPFEDSA-N	298.773	4.120	0	3	CIAF	
SC1=NCCc2c(-c3ccccc3)[nH]c3cccc1c23	13491941	IZYJIEVFZGYABW-UHFFFAOYSA-N	278.380	4.067	0	1	CIAF	
C/C=C/COc1ccc([C@@H](CC(=O)O)c2ccccc2)cc1	14978839	CLSXBGUPDTZCGA-DCKQQPRJSA-N	296.366	4.248	0	1	CIAF	
Cc1ccc2c(c1)C=Cc1cc([C@H](C)C(=O)O)ccc1O2	26013977	XNVLNFQCBXSGQH-LBPRGKRZSA-N	280.323	4.459	0	1	CIAF	
C[C@H]1NC(=S)c2[nH]c3ccccc3c2-c2ccccc21	40423053	KEGVKVAHGWCNNN-SNVBAGLBSA-N	278.380	4.175	0	1	CIAF	
C[C@@H]1CCCN(Cc2coc(-c3ccccc3Cl)n2)C1	68253375	LASVIRWCDNEXFY-GFCCVEGCSA-N	290.794	4.227	0	1	CIAF	
COc1ccc(-c2ccc3c(O)cccc3c2)c(F)c1	73165994	OFTXCNOYRYUSEP-UHFFFAOYSA-N	268.287	4.360	0	1	CIAF	
Cc1ccc2ccccc2c1-c1nc2c(C)ccnc2[nH]1	586884176	QNMCQTWYXWJDLX-UHFFFAOYSA-N	273.339	4.395	0	1	CIAF	
C[C@@H](SCc1ccccc1)c1nc2ccc(CO)cc2[nH]1	586964256	WGLIFGISVVBXLX-GFCCVEGCSA-N	298.411	4.050	0	1	CIAF	
Cc1cc2nc(C[C@H](N)c3ccccc3Cl)[nH]c2cc1C	587055306	AONNIDWHZULUTE-AWEZNQCLSA-N	299.805	4.076	0	1	CIAF	
Cc1cc2nc(-c3ccc(O)cc3Cl)[nH]c2cc1C	587056139	ZEZKYACKHHUUPE-UHFFFAOYSA-N	272.735	4.206	0	1	CIAF	
O=C(CCc1ccccc1)c1nc2cc(Cl)ccc2[nH]1	587953224	GCWVZPVCYMCVRC-UHFFFAOYSA-N	284.746	4.032	0	1	CIAF	
Fc1ccc([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963103785	LOOYIPXHEHCDRW-WMZOPIPTSA-N	285.337	4.075	0	1	CIAF	
CS[C@H](C1=C(c2ccccc2)COC1=O)c1ccccc1	2356714846	LERHNLJFPVTCOI-KRWDZBQOSA-N	296.391	4.101	0	1	CIAF	
CC[C@](F)(C(=O)c1ccccc1OC)c1ccccc1	230513396	YAXKKGZMQOXVFU-QGZVFWFLSA-N	272.319	4.153	0	3	CIAF	
CSc1ccc(-c2ccccn2)c2c1C(=O)C[C@@H](C)C2	26726600	RCPDOEFGDWHVCA-NSHDSACASA-N	283.396	4.236	0	1	CIAF	
CCCc1onc(O)c1Cc1ccc2ccccc2c1	27711613	HWNIXLHOVIQDME-UHFFFAOYSA-N	267.328	4.077	0	1	CIAF	
COc1cc(/C=C\c2ccc3[nH]ccc3c2)cc(OC)c1	45505844	BOAADTAUDWDOAN-ARJAWSKDSA-N	279.339	4.356	0	1	CIAF	
CCCC(=O)Nc1n[nH]c2cc(-c3ccsc3)ccc12	49047267	KEXXQGBZRBKVRC-UHFFFAOYSA-N	285.372	4.030	0	1	CIAF	in-vivo
COc1ccc(Nc2cc(C3CCCCC3)oc(=O)c2)cc1	71318530	HQAFFCKGIBRPOF-UHFFFAOYSA-N	299.370	4.440	0	1	CIAF	
Fc1cccc(C(F)(F)F)c1-c1ccc2[nH]ncc2c1	169329442	PRDXUIGUMMDGBL-UHFFFAOYSA-N	280.224	4.388	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1	586888829	JTBGBCWFKHUCES-IYQDAUBNSA-N	270.710	4.398	0	1	CIAF	
CC(=O)[C@@H](c1ccccc1)c1cc2c3c(cccc3n1)CC2	587212771	DIBNSMUYAMNRLO-IBGZPJMESA-N	287.362	4.054	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(C)(C)CC1(C)C)O2	587405172	JMFKOLSSGIPQOS-SFHVURJKSA-N	287.403	4.127	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)CC)CC2=O	587478083	AZYKUXDTMPGODF-GTNSWQLSSA-N	276.376	4.115	0	1	CIAF	
COc1ccc(Cl)c2ccc(Nc3cc(C)ccn3)nc12	653730884	WTLGSHQRCGUKLX-UHFFFAOYSA-N	299.761	4.344	0	1	CIAF	
O=C(O)c1cccc(Nc2ccc(Cl)c(Cl)c2)c1	1772619399	QCNWEXKXKUAGSV-UHFFFAOYSA-N	282.126	4.435	0	1	CIAF	
O=C(/C=C/c1cccc(Cl)c1)OCCc1ccccc1	1857577499	OQAIHFQZBWKWSF-MDZDMXLPSA-N	286.758	4.139	0	1	CIAF	
C[C@@H]1CC[C@H]2C[C@@H](Cc3[nH]c4ccccc4c(=N)c32)C1	1857766700	GBUJNMMIZQUJQG-AGIUHOORSA-N	266.388	4.113	0	1	CIAF	
CCC[C@]1(C2CC2)OC(=O)Nc2ccc(Cl)cc21	6381428	UMFGRMGHYAXXRO-CQSZACIVSA-N	265.740	4.308	0	1	CIAF	
CCOC(=O)c1sc(SC)cc1-c1ccc(F)cc1	6403633	PLHKWDJAJPMOOT-UHFFFAOYSA-N	296.388	4.453	0	1	CIAF	
N=C(/C=C/c1cccc(Cl)c1)NCc1ccccc1	13487829	ZAUMCWHDNZJVKX-MDZDMXLPSA-N	270.763	4.120	0	1	CIAF	
Cc1cc2c(cc1Cl)[C@H](c1ccccc1C)CC(=O)O2	13814902	JNEHJPGGZVJGQZ-ZDUSSCGKSA-N	286.758	4.398	0	1	CIAF	
CN[C@@H]1C[C@@H](c2cccc(Cl)c2)c2ccccc21	29482427	LFVQOISBPQNAAM-JKSUJKDBSA-N	257.764	4.136	0	1	CIAF	
Fc1cc(F)cc(Nc2nc3cc(Cl)ccc3[nH]2)c1	40380730	DOQNOINMSNUOAJ-UHFFFAOYSA-N	279.677	4.238	0	1	CIAF	
Clc1ccc(Nc2n[nH]c3cccnc23)cc1Cl	166967611	KOUQJQLSGFWREM-UHFFFAOYSA-N	279.130	4.008	0	1	CIAF	
COc1cc2nc(C3(F)CCCCC3)[nH]c2cc1C	587132214	NBSQKVGDNJOCKZ-UHFFFAOYSA-N	262.328	4.009	0	1	CIAF	
Cc1cccc2nc(-c3cc(N)cc4ccccc34)[nH]c12	587251493	GKIRLUASNNOMES-UHFFFAOYSA-N	273.339	4.274	0	1	CIAF	
Cc1c(-c2ccc(O)c(F)c2)[nH]c2cccc(F)c12	587634809	RZNYHHZNVYPPPE-UHFFFAOYSA-N	259.255	4.127	0	1	CIAF	
Cc1[nH]c2cccc(F)c2c1C(=O)N[C@H](C)c1ccccc1	587635424	LDHFAFQROUXYJD-LLVKDONJSA-N	296.345	4.106	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2cccc(O)c2[nH]1	587968544	RUSVKKISJXQRAE-ZRDIBKRKSA-N	256.349	4.418	0	1	CIAF	
CCC=CC[C@@H]1C(=O)CC[C@H]1CCCCCC(=O)OC	2356538583	JVVKRRUQASADLV-CABCVRRESA-N	280.408	4.062	0	1	CIAF	
CCC(=O)CCC=CCCC=CC=CC(=O)N[C@@H](C)CC	2356784320	OBNIDIWJYWROBE-INIZCTEOSA-N	291.435	4.109	0	1	CIAF	
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(N)=O)CCC[C@@]21C	3171687	AKKQGFKWEDCWJK-YZGWKJHDSA-N	299.458	4.306	0	3	CIAF	in-vitro
CCCCN(CC)CCOc1cccc2ccccc12	13776471	XMDYQOORAKWOMI-UHFFFAOYSA-N	271.404	4.341	0	1	CIAF	
CC(=O)SCC1=C[C@@H]2Cc3ccoc3C(C)(C)[C@@H]2CC1	15222084	QILZMRWUNGHNKA-HUUCEWRRSA-N	290.428	4.346	0	1	CIAF	
CCCCOc1c(CCCC)c(=O)[nH]c2ccccc12	49069815	GPPAZACCCLWBRL-UHFFFAOYSA-N	273.376	4.050	0	1	CIAF	
Cc1ccc(-c2cc(NCc3cccc(C)c3)ncn2)cc1	82160781	XPWQQNJSDSCHKA-UHFFFAOYSA-N	289.382	4.373	0	1	CIAF	
Cc1ccc(NC(=O)[C@@H]2[C@H]3/C=C/CCCC[C@@H]23)cc1C	137838355	MPBGWYPDYQRNEJ-GQCCZURISA-N	269.388	4.234	0	1	CIAF	
CCCC[C@@]1(C)CC(=O)c2ccc(O)c(CCC)c2O1	164737768	WZZYQONNLUWPLH-KRWDZBQOSA-N	276.376	4.259	0	1	CIAF	
C/C=C1\C([C@@]2(C)CCCC(C)(C)C2)=CC[C@H]2CO[C@H](O)[C@@H]12	166971160	YDZSKTWMPFQAFE-OSWKSOCCSA-N	290.447	4.450	0	1	CIAF	
CC(C)C(=O)Sc1ccccc1NC(=O)c1ccccc1	199084468	UFMMPSKCGPWMLI-UHFFFAOYSA-N	299.395	4.214	0	1	CIAF	
Cc1cc2nc(-c3occ4c3CCC4)[nH]c2cc1Cl	586904773	AZMGNHQCEMJZLT-UHFFFAOYSA-N	272.735	4.273	0	1	CIAF	
Clc1cnc2[nH]c(/C=C\c3ccsc3)nc2c1Cl	587025398	JWUMXJJWKFEGES-UPHRSURJSA-N	296.182	4.497	0	1	CIAF	
Clc1ccccc1CCc1nc2cncc(Cl)c2[nH]1	587058769	JLMPBARFDPKJMK-UHFFFAOYSA-N	292.169	4.050	0	1	CIAF	
CC(C)C[C@@H]1Cc2nc3cccc4c3c(c2C1)CC4	587216026	YKISGTKCVPPNDK-LBPRGKRZSA-N	251.373	4.094	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@](CC)(C(C)C)CC2=O	587491623	XRTHCGHPHUISHM-KRWDZBQOSA-N	276.376	4.115	0	1	CIAF	
O=C(CCC[C@@H]1Cc2ccccc2C1=O)c1ccccc1	5537828	GKRCZYKKRCJCON-MRXNPFEDSA-N	278.351	4.095	0	1	CIAF	
CCO[P@@]1(=O)OC(c2ccccc2)=Cc2ccccc21	49784222	SQUURKPWFORQRH-HXUWFJFHSA-N	286.267	4.070	0	1	CIAF	
CC(C)=CCC/C(C)=C/C1=NO[C@H](c2ccco2)O1	72114862	UMZKHIFBOTYYTR-HBIYDYFMSA-N	261.321	4.331	0	1	CIAF	
CC1(C)C[C@H](O)C[C@](C)(CNc2ccccc2Cl)C1	84602857	LFXSNWNYWBWWDO-LRDDRELGSA-N	281.827	4.329	0	1	CIAF	
S=c1sc(Nc2cccc(Cl)c2)nc2[nH]ncc12	103213481	AIPLSADIDLTQGA-UHFFFAOYSA-N	294.792	4.146	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(C)cc2)C[C@H]2C[C@H]3CCN2[C@H]31	169716327	GZWGAKOZADNOEU-FVVUREQNSA-N	269.432	4.361	0	1	CIAF	
CCCC1(c2nc3c(C)cnc(Cl)c3[nH]2)CCC1	586877802	QBHQQUGHEDNPTI-UHFFFAOYSA-N	263.772	4.142	0	1	CIAF	
CCCOC(=O)Nc1nc2ccc(SCC)cc2s1	1857655542	XEIHOFVGKVZZOV-UHFFFAOYSA-N	296.417	4.367	0	1	CIAF	
Cc1cccc2c(N=O)c(O)n(CCc3ccccc3)c12	8656727	KKZXZMUPQPTDOO-UHFFFAOYSA-N	280.327	4.296	0	1	CIAF	
COc1ccccc1Nc1ncc(-c2ccccc2)o1	13611253	DLHCYJIQXKETIN-UHFFFAOYSA-N	266.300	4.094	0	1	CIAF	in-vivo
COC(=O)[C@@H]1CCCC[C@@H]1c1ccc(C(F)(F)F)cc1	28814794	RILPYESNVZTTIN-CHWSQXEVSA-N	286.293	4.152	0	1	CIAF	
CCc1c(C)[nH]c(=O)c(CC)c1Oc1cc(C)cc(C)c1	28818672	AWMWITCMOUKEOM-UHFFFAOYSA-N	285.387	4.217	0	1	CIAF	
c1ccc(-c2oc3ccccc3c2Cn2ccnc2)cc1	96911279	IAVPWJWQYKWYGO-UHFFFAOYSA-N	274.323	4.345	0	1	CIAF	
Nc1nc2ccccc2c2oc(-c3ccccc3)cc12	96914108	PGQQKDKRGDUBCF-UHFFFAOYSA-N	260.296	4.230	0	1	CIAF	
C[C@H]1C(=O)Oc2cc(-c3ccccc3)c(Cl)cc21	100711266	AIEPDTSWOZHORN-SECBINFHSA-N	258.704	4.030	0	1	CIAF	
Oc1ccc(-c2ccncc2-c2cc(F)c(O)c(F)c2)cc1	473094078	VTDTXABIZXUXME-UHFFFAOYSA-N	299.276	4.105	0	1	CIAF	
Oc1ccc(-c2nc(-c3ccc4sccc4c3)no2)cc1	473146839	DNLFDWQCUFNHSB-UHFFFAOYSA-N	294.335	4.324	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3csc([C@H]4CCCO4)n3)nc2c1	587016065	FOWDXBIYBKOQLD-CYBMUJFWSA-N	299.399	4.155	0	1	CIAF	
FC(F)(F)c1cccc(-c2nc3cc(Cl)ncc3[nH]2)c1	587114388	ZYDUIZYUYOUZNS-UHFFFAOYSA-N	297.667	4.297	0	1	CIAF	
CC/C=C/[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587819070	KSCPNMKKSUBOML-LFEVEYAASA-N	298.199	4.130	0	1	CIAF	
CC(C)(C)c1cc([C@@H]2CCOC2=O)cc(C(C)(C)C)c1O	27194956	KPTJMBHKWLYKMH-LBPRGKRZSA-N	290.403	4.018	0	1	CIAF	
CC(=O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12	29205785	VRGMONBDZJQWKY-XSYGEPLQSA-N	296.410	4.314	0	1	CIAF	
c1csc([C@H]2CN3CCC[C@H]3c3ccsc32)c1	29233163	WEPXKPYSFQPUOC-NEPJUHHUSA-N	261.415	4.092	0	1	CIAF	
CC(=O)OC/C(C)=C/[C@@H]1CC[C@@H](C)[C@H]2CCC(C)=C12	142644387	GMTBKCJRMNJNFL-MYNFKVGTSA-N	262.393	4.268	0	1	CIAF	
CC(C)CCCCCCCCCCC[C@H](O)CO	143947779	GQFAXQVGFKGPKR-INIZCTEOSA-N	258.446	4.287	0	1	CIAF	
CCN(CC)c1ccc(OC(=O)c2ccc(C)cc2)cc1	169321076	BTLSNNFGECXAAX-UHFFFAOYSA-N	283.371	4.060	0	1	CIAF	
Fc1cccc2nc([C@H]3SCCc4sccc43)[nH]c12	587037079	RJOBTELJHGYVEY-ZDUSSCGKSA-N	290.388	4.142	0	1	CIAF	
Cc1ccc2nc(/C=C/c3ccc(F)cc3F)[nH]c2c1	587151912	WRBQVVYVSAWVFA-QPJJXVBHSA-N	270.282	4.320	0	1	CIAF	
COc1cc2c3c(c1)O[C@@](C)(CCC(C)(C)C)[C@@H](C2)C3=O	587443514	QTSLFJFJUZDKOM-UGSOOPFHSA-N	288.387	4.028	0	1	CIAF	
Cc1cnn(C(=O)CCCCCCc2ccccc2)c1	1857614946	YOGMUIZBNDOXGO-UHFFFAOYSA-N	270.376	4.025	0	1	CIAF	
CC(C)CCCCCCCCCCC[C@@H](O)C(=O)O	14490998	RZHOIKRKYSDMSL-OAHLLOKOSA-N	272.429	4.379	0	1	CIAF	
Cc1ccc(O)c2[nH]c(Cc3cccc4ccccc34)nc12	26295784	JXYASWVDJUZVGZ-UHFFFAOYSA-N	288.350	4.321	0	1	CIAF	
COc1c(N)cc(/C=C/c2ccc3ccccc3c2)cc1N	28114818	DUSCRKODPGAANJ-VOTSOKGWSA-N	290.366	4.183	0	1	CIAF	
CCC(CC)[C@@H](C)Oc1cccc2ccc(N)nc12	28381536	UMDWRYRCTHHCNV-LLVKDONJSA-N	258.365	4.021	0	1	CIAF	in-vivo
COc1coc(C(=O)CCCCCCc2ccccc2)n1	40425307	PLTPISAOEFIJFK-UHFFFAOYSA-N	287.359	4.059	0	1	CIAF	in-vivo
Cc1ccc2[nH]c([C@H]3CCCNC3)c(-c3ccncc3)c2c1	45302470	KQICDMFHIKZHLQ-HNNXBMFYSA-N	291.398	4.005	0	1	CIAF	
COc1ccc(CCc2cccc(Cl)c2)cc1OC	64426682	FOZAJUYUVHXGLZ-UHFFFAOYSA-N	276.763	4.142	0	1	CIAF	
CC1=N[C@H](C)Cc2c(-c3ccc(Cl)cc3)ccc(O)c21	64454189	NJZSTXOVNZAEMC-SNVBAGLBSA-N	285.774	4.466	0	1	CIAF	
CC1(C)[C@H]2C[C@@H]3[C@@](C)(C2)[C@@]31c1cc(Cl)ccc1N	102957595	NNNGJTMHDQRLPS-CIGJXOAISA-N	261.796	4.246	0	1	CIAF	
C[C@@H](Sc1ccc(C(=O)O)nc1)c1cccc(Cl)c1	169337680	BXVFZJUMBWXZDA-SECBINFHSA-N	293.775	4.287	0	1	CIAF	
c1ccc(-c2nc3ncccc3n2C2CCCC2)cc1	299841317	ZDSKTDLCYYJEAO-UHFFFAOYSA-N	263.344	4.213	0	1	CIAF	
CC(C)(C)c1cc(OC(=O)/C=C/c2ccccc2)ccc1O	473134764	CTFOWECMGQQAFD-FMIVXFBMSA-N	296.366	4.309	0	1	CIAF	
Cc1ccc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2c1	586883170	IKFNCDZPHVUCRA-FLTUCWPJSA-N	266.388	4.339	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H]1C[C@@H]1C3	587207936	OXNSRNIXVBHSTP-QMTHXVAHSA-N	283.330	4.106	0	1	CIAF	
CCC[C@]1(c2ccccc2)CC(=O)c2cc(C)cc(N)c2O1	587404296	WITOWLVCAHNCDQ-LJQANCHMSA-N	295.382	4.238	0	1	CIAF	
CC/C(C)=C(\N)c1c(C)[nH]c2ccc(F)c(Cl)c12	587631123	HDVBLFHRQAUJGB-AUWJEWJLSA-N	266.747	4.369	0	1	CIAF	
COc1cccc(C)c1-c1nc2cnc3ccccc3c2[nH]1	587786295	JXPSECSUYVTFGM-UHFFFAOYSA-N	289.338	4.095	0	1	CIAF	
CCCCc1ccc(-c2c(C)[nH]c(=O)n2CCCC)cc1	29128733	XYZNOQNTOVJTJJ-UHFFFAOYSA-N	286.419	4.295	0	1	CIAF	
CC(/C=C/C[C@H](C)CCCC(C)(C)O)=C\C(=O)OC(C)C	29315952	JQXMKVWTSHHTAY-QJLPXPLBSA-N	296.451	4.408	0	1	CIAF	
CC(C)CCC[C@H](C)CCC[C@@H](C)N1CCC(O)CC1	36351361	QKMDKOSXSYBOJC-DLBZAZTESA-N	283.500	4.464	0	1	CIAF	
Cc1cccc(C)c1SC[C@@H](N)c1ccccc1	40836066	GYWGQEQEHSQUQC-OAHLLOKOSA-N	257.402	4.096	0	1	CIAF	
Clc1ccc(Sc2ncnc3ccccc23)cc1	84711740	GLUKMVJKJCJRGC-UHFFFAOYSA-N	272.760	4.434	0	1	CIAF	
CCCCCN(CCC)[C@@H]1CCc2c(cccc2OC)C1	169331888	AJISSPQBYIMSLK-QGZVFWFLSA-N	289.463	4.455	0	1	CIAF	
CNc1ccccc1-c1cc2c3c(cccc3n1)CC2	587213350	QORWPEYHKIHEHS-UHFFFAOYSA-N	260.340	4.042	0	1	CIAF	
c1ccc(CCc2cc3c4c(cccc4n2)CC3)cc1	587214682	WEIBUPUMOWSFFX-UHFFFAOYSA-N	259.352	4.119	0	1	CIAF	
Cc1ccc([C@@H](C)[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587406810	VPUPXIVMXZQKTP-ACJLOTCBSA-N	295.382	4.023	0	1	CIAF	
CSC1([C@H]2NCCc3c(Cl)cc(Cl)cc32)CC1	963117059	CEUSRJJNAZYFDP-LBPRGKRZSA-N	288.243	4.076	0	1	CIAF	
O=C(CCc1ccc(-c2ccccc2F)cc1)N1CCCC1	1857612774	NJZPUWQAVBFRDX-UHFFFAOYSA-N	297.373	4.048	0	1	CIAF	
Cc1cccc2[nH]c(C(=O)c3cc4cc(F)ccc4[nH]3)cc12	13687720	CJUIAVLIOOCWIE-UHFFFAOYSA-N	292.313	4.328	0	1	CIAF	
CCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1	13832991	KIGPUNOQAQQLGN-MAUKXSAKSA-N	275.436	4.182	0	1	CIAF	
COc1ccc(-c2c3c(cc4ccccc24)C(=O)OC3)cc1	26174246	HVARVRRTFRCGFB-UHFFFAOYSA-N	290.318	4.186	0	1	CIAF	
COc1ccc(/C=C/[C@](C)(O)CCC=C(C)C)cc1	29062508	UVPZVESHQALOAG-MLFXKNMZSA-N	260.377	4.206	0	1	CIAF	
CC1(C)CCc2c(ccc3oc4ccc(O)cc4c23)O1	66259464	AFDGRFKHAXPBGS-UHFFFAOYSA-N	268.312	4.395	0	1	CIAF	
CC[C@@H]1C[C@H]2C(C)=C[C@H]3CCCC[C@@H]3[C@@]2(C)C(=O)O1	83921952	DOVJKETUGTWKML-LFYQSXPISA-N	262.393	4.101	0	1	CIAF	in-vitro
O=C(O)CCC/C=C\C[C@@H]1[C@@H]2CC[C@H](C2)[C@H]1c1cccnc1	100021582	UZUUXEYJDKQWLL-PHAVAZAWSA-N	299.414	4.413	0	1	CIAF	
CCC12C[C@H]3C[C@H](C1)CC(N(C)Cc1ccccc1)(C3)O2	102176670	LXKQTCBHFTZJNI-YYZRRKBYSA-N	285.431	4.204	0	1	CIAF	
CC[C@H](COc1ccc(Cl)cc1)Oc1ccc(C)nc1	103282109	BHXWLSSXUZQNJI-CQSZACIVSA-N	291.778	4.280	0	1	CIAF	
Cc1ccc(/C(O)=C/c2nc3ccccc3nc2O)c(C)c1	103520803	XMELYNFWRGFLLX-YVLHZVERSA-N	292.338	4.008	0	1	CIAF	
CN1Cc2ccccc2[C@@H](c2cccc3sccc23)C1	137029783	RLPCKFFTXOAFOK-KRWDZBQOSA-N	279.408	4.479	0	1	CIAF	
CC(=O)O[C@H]1C=C(C)[C@@](C)(CCc2ccoc2)[C@H](C)C1	149490131	HZTWUUKRDYBPMK-XOKHGSTOSA-N	276.376	4.136	0	1	CIAF	
COc1cc2ccnc(Oc3ccc(F)cc3)c2cc1OC	169330012	AHHGHXFTQVZBPO-UHFFFAOYSA-N	299.301	4.183	0	1	CIAF	
Sc1nn(Cc2cccc(Cl)c2)c2ccccc12	169340522	NWMSGKQZPYZQRO-UHFFFAOYSA-N	274.776	4.027	0	1	CIAF	
COc1cc2nc(/C=C\c3ccsc3)[nH]c2cc1Cl	587025375	JJPWLSVXJPZZTH-IHWYPQMZSA-N	290.775	4.457	0	1	CIAF	
CNc1cc(Cl)ccc1-c1nc2cc(C)cc(F)c2[nH]1	587067097	NKHUNXZSYNPYSA-UHFFFAOYSA-N	289.741	4.373	0	1	CIAF	
CC/C=C/CC[C@@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587486079	WWOBXXUGKLFEQF-URWSZGRFSA-N	288.387	4.425	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@@H](C)C1)c1nc2ccc(O)cc2[nH]1	587950928	FERUIKMZOXMOGW-FFSVYQOJSA-N	288.391	4.315	0	1	CIAF	
CCC[C@@]1(CCCC(=O)O)c2ccc(C)c3c2C2(CC2)CN31	963727915	DQZVFWMAAKLYJE-LJQANCHMSA-N	299.414	4.111	0	1	CIAF	
CN1C(=CC=C2C=CC(=N)C=C2)Sc2ccccc21	1857623126	ULSYQLKDLJZJMG-UHFFFAOYSA-N	266.369	4.142	0	1	CIAF	
CCC[C@H](O)c1cc(C)ccc1/C=C/CCCC(=O)O	1857636105	HZRMPIOOEQIYQS-WHWKNOJMSA-N	276.376	4.097	0	1	CIAF	
Cc1ccc([C@H](O)c2nc3c(cc2C)CCCCC3)cc1	11689410	KLGYQZZTJRHYIN-IBGZPJMESA-N	281.399	4.049	0	1	CIAF	investigational
COc1c(-c2ccccc2)oc2cc3occc3cc2c1=O	14503998	NEPXOYCAYKISIF-UHFFFAOYSA-N	292.290	4.215	0	1	CIAF	
O=C(O)Cc1cc(Cl)ccc1Oc1ccccc1Cl	28768730	XZOFQEQXGRGPNB-UHFFFAOYSA-N	297.137	4.413	0	1	CIAF	
CCCN1CCc2cccc3c2[C@@H]1Cc1ccccc1-3	28771845	YUSPOIGOKXQAJK-SFHVURJKSA-N	263.384	4.219	0	1	CIAF	
COc1ccc([C@H]2CC[C@H](c3ccccc3)O2)cc1OC	212989677	SMHFGWYBNDQVBK-HZPDHXFCSA-N	284.355	4.297	0	1	CIAF	
OCCCCCCCC[C@@H]1C[C@H]2[C@@H]3[C@H]4[C@H]5CC[C@H]5[C@H]4[C@H]3[C@H]12	231931936	OMPYRTSKXURLIN-XBJVFZEQSA-N	288.475	4.494	0	1	CIAF	
COc1cc2nc(/C=C/c3ccsc3)[nH]c2cc1C	587025762	NTVHPVAFRWLKFL-ONEGZZNKSA-N	270.357	4.112	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3cncc(C(F)(F)F)c3)nc2c1	587114964	BCIKBWZKKBKWMM-UHFFFAOYSA-N	291.276	4.261	0	1	CIAF	
Fc1ccc(-c2ccsc2-c2nc3ncccc3[nH]2)cc1	587165445	VPESBTMECNHWLL-UHFFFAOYSA-N	295.342	4.493	0	1	CIAF	
CC[C@@H]1CC[C@H](C)C[C@]12CC(=O)c1cc(C)cc(N)c1O2	587406120	PDPHWUHPNVREMI-SRBZOADZSA-N	287.403	4.127	0	1	CIAF	
CSc1ccccc1[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587408499	CBKWFHUFHJXYJZ-OAHLLOKOSA-N	299.395	4.006	0	1	CIAF	
CCn1cc(-c2[nH]c3cc(Cl)c(F)cc3c2C)c(C)n1	587631703	IVJFASRKOJOOGV-UHFFFAOYSA-N	291.757	4.461	0	1	CIAF	
c1ccc(Nc2c(-c3ccsc3)nc3ncccn23)cc1	428771	KPVIBIRFLQWWQC-UHFFFAOYSA-N	292.367	4.201	0	1	CIAF	
CC1=C[C@@H](c2ccccc2)O[P@]1(=O)c1ccccc1	1642294	ZRLGMUKNJTVGTF-LPHOPBHVSA-N	270.268	4.265	0	1	CIAF	
CC[C@@H]1OC(=O)CCCCCCC/C=C\C/C=C\C[C@@H]1O	14494749	FYQCXLILPFHHCJ-RKMSSTJHSA-N	294.435	4.306	0	1	CIAF	
CCCC(=O)Nc1ccc2c(c1)[nH]c1ccccc12	26184610	BOJBPIWKHFHNBR-UHFFFAOYSA-N	252.317	4.060	0	1	CIAF	
COc1ccc2c(c1)[C@]1(CCCCc3ccccc31)N(C)C2	27657367	OKGXRPHXUXFSPO-HXUWFJFHSA-N	293.410	4.111	0	1	CIAF	
CNc1ccc2cccc(O[C@@H](C)CC(C)(C)C)c2n1	28386233	PXTDASDBFFAWDT-LBPRGKRZSA-N	272.392	4.480	0	1	CIAF	
CCCc1ccc(O)c(C(=O)c2ccc(Cl)cc2)c1	28762408	GAUNQDRIMAOCSY-UHFFFAOYSA-N	274.747	4.229	0	1	CIAF	
O=C(O)Cc1cccc2c(-c3ccccc3)cccc12	39212932	DGBCRCGXTGWFAD-UHFFFAOYSA-N	262.308	4.134	0	1	CIAF	
Cc1cc(N)cc(C)c1OC12CC3CC(CC(C3)C1)C2	39239913	HGHHEKOYDYOZCT-UHFFFAOYSA-N	271.404	4.233	0	1	CIAF	
CCC1=C[C@@H]2Cc3nc4oc(C5CC5)nc4c(N)c3[C@H](C1)C2	45314837	NZACCWNTPPQGKU-CMPLNLGQSA-N	295.386	4.069	0	1	CIAF	
c1ccc(Cc2nnc(-c3c[nH]c4ccccc34)s2)cc1	64491910	UKPSRJMMAUNKJH-UHFFFAOYSA-N	291.379	4.277	0	1	CIAF	
CCCN(Cc1coc(-c2cccc(F)c2)n1)[C@H](C)CC	72100931	WFXRCDYDANTLHP-CYBMUJFWSA-N	290.382	4.491	0	1	CIAF	
Fc1ccc(-c2nc(/C=C/c3ccccc3)no2)cc1	72139663	PONWCOIADALMOV-IZZDOVSWSA-N	266.275	4.046	0	1	CIAF	
CCc1ccc(C(=O)C[C@@H](CC(=O)O)c2ccccc2)cc1	95571646	CIXLSMFFTQPEKR-KRWDZBQOSA-N	296.366	4.080	0	1	CIAF	
CCCCCc1nc2ccccc2c(OC(C)=O)c1C	98082139	GCZWBVGBMVXTRG-UHFFFAOYSA-N	271.360	4.201	0	1	CIAF	
O[C@@]1(C(F)(F)F)c2ccccc2-c2c(Cl)cccc21	143477571	XTJBIJBYVRWHER-ZDUSSCGKSA-N	284.664	4.119	0	1	CIAF	
Clc1nccc2nc(CSCc3ccsc3)[nH]c12	587025242	FXLFQNFLRJQKGA-UHFFFAOYSA-N	295.820	4.106	0	1	CIAF	
Cc1ccc(/C=C\c2nc3cncc(Cl)c3[nH]2)cc1F	587146205	DDNZOYIAEINBBM-PLNGDYQASA-N	287.725	4.229	0	1	CIAF	
Cc1cc(C)cc(OCc2nc3ccc(C)c(C)c3[nH]2)c1	587564914	PIKQLUXOUFFSHC-UHFFFAOYSA-N	280.371	4.376	0	1	CIAF	
Cc1cc(Br)c2[nH]c(C=C3CCC3)nc2c1	587964526	BCRKMTCAMPMREB-UHFFFAOYSA-N	277.165	4.201	0	1	CIAF	
c1ccc(-c2ccc(NCc3ccco3)n3cncc23)cc1	1772639602	QXGRUIJGDRIRCR-UHFFFAOYSA-N	289.338	4.206	0	1	CIAF	
Cc1cccc2cc(CNC3CCCC3)c(Cl)nc12	4890459	MRJDBOASBDYEGB-UHFFFAOYSA-N	274.795	4.229	0	3	CIAF	
O=C1c2ccsc2O[C@H]1c1cccc2ccccc12	991452	DMDYSMRHDVPHED-HNNXBMFYSA-N	266.321	4.218	0	1	CIAF	
Clc1ccc(CCC[C@H]2CC3CCN2CC3)cc1	26377280	YCVYZPFXIFECLL-INIZCTEOSA-N	263.812	4.147	0	1	CIAF	
Brc1ccc([C@@H]2CCC[C@@H]3CCCN23)cc1	26729027	NWWBVNNWTXRDDM-KGLIPLIRSA-N	280.209	4.139	0	1	CIAF	
Cc1cccc(OCCn2c(=S)[nH]c3ccccc32)c1C	41502272	PDXZEXDVRJXAAC-UHFFFAOYSA-N	298.411	4.395	0	1	CIAF	
COC(=O)Nc1cc2c(-c3ccccc3)ccc(OC)c2o1	45357466	CJZGJASKUWFLQA-UHFFFAOYSA-N	297.310	4.287	0	1	CIAF	in-vivo
Cc1c(O)ccc([C@H]2CC[C@]3(C)[C@@H](O)CC[C@@H]3C2)c1C	66100555	HLURANOYJACBQY-DACLVMHWSA-N	274.404	4.054	0	1	CIAF	
FC(F)(F)c1cnc2[nH]c(-c3ccoc3C3CC3)nc2c1	586901046	IJFSNBHJLCPHEP-UHFFFAOYSA-N	293.248	4.114	0	1	CIAF	
c1oc(-c2nc3ccc4c(c3[nH]2)CCCC4)c2c1CCC2	586904950	DOIOEKSDTFVGKM-UHFFFAOYSA-N	278.355	4.190	0	1	CIAF	
CNc1c(F)cccc1-c1nc2cc(Cl)cc(C)c2[nH]1	587135653	LEFYKGCGHQWTAT-UHFFFAOYSA-N	289.741	4.373	0	1	CIAF	
CCc1c(-c2ncccc2C)nc2cccc3c2c1CC3	587211782	IGADVFLDHOYPOD-UHFFFAOYSA-N	274.367	4.266	0	1	CIAF	
CCOc1ccc(O)c(-c2cc3c4c(cccc4n2)CC3)c1	587214757	UJFUYHAQXLOSBO-UHFFFAOYSA-N	291.350	4.105	0	1	CIAF	
Cc1[nH]c2ccc(F)c(Cl)c2c1-c1ccncc1	587632320	JGVRUNYTPPDYPE-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
c1ccc(CCc2ccccc2CSc2ncc[nH]2)cc1	1857651566	VTAKHWRXULGFBV-UHFFFAOYSA-N	294.423	4.487	0	1	CIAF	
CC(=O)O[C@H]1CC[C@@]23C=C(C)C[C@]2(C)CC[C@@]1(C)C3	2356330661	NYXCFGQULICOMK-QAETUUGQSA-N	262.393	4.245	0	1	CIAF	
COc1ccccc1[C@H]1OCc2ccccc2S1	2356480381	ADYLMXUKIVCYCX-HNNXBMFYSA-N	258.342	4.016	0	1	CIAF	
CC(=O)OCC(C)=C[C@@H]1CC[C@@H](C)[C@H]2CCC(C)=C12	2356761067	GMTBKCJRMNJNFL-UHOFOFEASA-N	262.393	4.268	0	1	CIAF	
Cc1cccc(CNc2cc(-c3ccccc3C)ncn2)c1	4267414	PSTBLJQEGSSTRM-UHFFFAOYSA-N	289.382	4.373	0	1	CIAF	
C[C@H](O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12	13489977	CJSJNSBZZGUXSR-JTQLQIEISA-N	289.737	4.476	0	1	CIAF	
CC(C)[C@@H]1O[C@H](/C=C\c2ccccc2)OCC1(C)C	13703878	XFPWGDOQIRBMFK-GAIILCQZSA-N	260.377	4.124	0	1	CIAF	
CCOCc1c(C)oc2c(C)c3oc(=O)cc(C)c3cc12	27521464	ZLQIIWZSAPEUNQ-UHFFFAOYSA-N	286.327	4.001	0	1	CIAF	
Fc1cccc(C2(c3nnc4n3CCCCCC4)CCC2)c1	29044803	GTBJZZJXCRWFER-UHFFFAOYSA-N	299.393	4.004	0	1	CIAF	
Clc1ncc([C@@H]2C[C@H]3CC[C@@H]2N3)cc1-c1ccccc1	29552822	CCCKJPGFLXNAOM-YCPHGPKFSA-N	284.790	4.010	0	1	CIAF	
Cc1cccc(N(C)c2nc(-c3ccncc3)cs2)c1	45289105	HMDJNWUJZATGJH-UHFFFAOYSA-N	281.384	4.281	0	1	CIAF	
O=C([C@H](F)CCCc1ccccc1)C(F)(F)C(F)(F)F	49126040	NOYVSSPMDRUWCC-SNVBAGLBSA-N	298.226	4.114	0	1	CIAF	in-vivo
CCOc1ccc(-c2cc(NC[C@H](C)CC)ncn2)cc1	82160512	XVSLQSRVMBEOBT-CYBMUJFWSA-N	285.391	4.000	0	1	CIAF	
CC(C)=CCN1[C@H]2CCC[C@@](c3cccc(O)c3)(C2)[C@H]1C	101145909	NGMZYQVETZNREU-HHXXYDBFSA-N	285.431	4.243	0	1	CIAF	
CC(C)COCCOc1ccc(Cc2ccccc2)cc1	103184642	PSVNMHOGBBNLEF-UHFFFAOYSA-N	284.399	4.329	0	1	CIAF	
CCN(c1ccc(OC)cc1)c1nc(C)nc2oc(C)cc12	169326746	HFGGBALVQWJPIV-UHFFFAOYSA-N	297.358	4.006	0	1	CIAF	
COc1cccc2nc(CSCc3ccsc3)[nH]c12	587025367	JGBMMNDILKDXRY-UHFFFAOYSA-N	290.413	4.066	0	1	CIAF	
Cc1ccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2c1	587175684	YCAOXJHFBCSRQL-UHFFFAOYSA-N	279.318	4.083	0	1	CIAF	
Cc1cc(Cl)cc2c(N)c(-c3ccccc3)[nH]c12	587625994	BATWGPYPBIHUSB-UHFFFAOYSA-N	256.736	4.379	0	1	CIAF	
C=C(c1cccc(O)c1)n1nc2cc1Oc1ccc(F)cc1-2	587873208	DJTZCWPKPJHOJF-UHFFFAOYSA-N	294.285	4.020	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CCO[C@H](CC)C2	963238137	ZNVALNBGEHQAKJ-SZVBFZGTSA-N	287.447	4.128	0	1	CIAF	
Cc1ccc2c(c1CCC(C)(C)O)CCCC2(C)C	1857652316	UHZVMMAIYDLIRK-UHFFFAOYSA-N	260.421	4.312	0	1	CIAF	
CC(=O)O[C@@H]1CC=C(C)CC[C@H]2[C@@H](C=C1C)C2(C)C	2356432012	NHDCQMVLIJWKMN-ARFHVFGLSA-N	262.393	4.267	0	1	CIAF	
COC(=O)C=C(C)CC[C@]1(C)C(C)=CCC[C@@H]1C	2356522194	YYMPTLYVILCRSD-GOEBONIOSA-N	250.382	4.268	0	1	CIAF	
CC=C(C)C(=O)O[C@H](C)c1cc(OC)c2occc2c1	2356586471	BAJZDZUGFPXPEC-LLVKDONJSA-N	274.316	4.012	0	1	CIAF	
COc1cc2c(cc1O)[C@@H](c1ccc(O)cc1)[C@@H](C)C(C)=C2	2356666360	LEXYVOQPVWJBKE-HXPMCKFVSA-N	296.366	4.291	0	1	CIAF	
Fc1ccccc1CN1C=C[C](Cc2ccccc2)C=C1	2356875186	LLTMBBGSSXNPJH-UHFFFAOYSA-N	278.350	4.486	0	1	CIAF	
CCc1cc(/C=C/c2cccs2)cc(OC)c1O	10995	MSYDGTVKVXHHLC-VOTSOKGWSA-N	260.358	4.195	0	1	CIAF	
Oc1ccc2nc(-c3cccc4ccccc34)oc2c1	12353755	LYJKLNQQSXCGDI-UHFFFAOYSA-N	261.280	4.354	0	1	CIAF	in-vivo
COc1c(C2=NO[C@H](c3ccccc3)C2)ccc2occc12	40565025	USHIACGOJWXTMQ-KRWDZBQOSA-N	293.322	4.307	0	1	CIAF	
CCCCC[C@@H](O)c1cc(C)ccc1/C=C/CC(=O)O	49032283	UPEPIFABRQWHTB-FYCOFBDGSA-N	276.376	4.097	0	1	CIAF	
CC(C)=CCC/C(C)=C/Cc1c(O)cc(C=O)cc1O	238731418	YMZBLCOCJILVMY-NTUHNPAUSA-N	274.360	4.146	0	1	CIAF	
Oc1ccc(-c2nc3cc(F)c(F)c(F)c3[nH]2)c(Cl)c1	587055136	SMGDSXDWKGKYHW-UHFFFAOYSA-N	298.651	4.006	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@]1(CC[C@@H]1C(C)C)CC2=O	587484617	TWOXHNWOTPDHMH-KDOFPFPSSA-N	288.387	4.115	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H](c1ccsc1)CC2=O	587493887	HEPHUZPWQNDSCP-HNNXBMFYSA-N	288.368	4.113	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C(C)C)c(-n3cncn3)c2c1	587643249	SGEMEJUVCOOHLK-LBPRGKRZSA-N	282.391	4.386	0	1	CIAF	
CCO[C@@H]1C=C(CCC=C(C)CCC=C(C)C)C(=O)O1	2356698278	PMIPZYUJQIUNJZ-INIZCTEOSA-N	278.392	4.305	0	1	CIAF	
CCCCCOc1ccccc1-c1nc2ncccc2[nH]1	13827105	HQTPMVMZBPJOEV-UHFFFAOYSA-N	281.359	4.194	0	1	CIAF	
Cc1ccc2nc(-c3ccc(C(C)C)cc3)oc(=O)c2c1	26644913	UDBQWCMACYACIK-UHFFFAOYSA-N	279.339	4.287	0	1	CIAF	
COc1ccc(C[C@@H]2CC(CCc3ccccc3)=NO2)cc1	40940579	RWRZUCOJSZYXAG-LJQANCHMSA-N	295.382	4.015	0	1	CIAF	
CO[C@H](CC(=O)CCCc1ccccc1)Cc1ccccc1	45495874	USKBMIPEEKSVBH-FQEVSTJZSA-N	296.410	4.226	0	1	CIAF	
CCCCC1=Cc2ccccc2[P@](=O)(OCC)O1	49111292	ZNLVPMWPUBRSPQ-SFHVURJKSA-N	266.277	4.103	0	1	CIAF	
Cc1[nH]c2ccc(Cl)cc2c(=O)c1Cc1ccccc1	64528357	ZUHZTROFMWDPDQ-UHFFFAOYSA-N	283.758	4.081	0	1	CIAF	
C[C@@H]1CC[C@H]2[C@H](CC[C@@]3(C)[C@H]2CC[C@H]3O)C1(C)C	169366329	GQKPWPHLHCHZMJ-TXYIGXEZSA-N	250.426	4.246	0	1	CIAF	
CCC/C=C/c1ccc(NC(=O)c2ccccc2C)nc1	299826750	SIZIFGZERBLKLH-WEVVVXLNSA-N	280.371	4.456	0	1	CIAF	
Clc1ccnc2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc12	586885443	UYICNPOHRYTQDR-DJQAVVSRSA-N	287.794	4.079	0	1	CIAF	
Clc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2n1	586902998	FEEKOAZUHUAXMX-UHFFFAOYSA-N	297.745	4.143	0	1	CIAF	
Cc1cncc2nc(-c3cc4ccccc4c(Cl)n3)[nH]c12	587086266	ZWYCJWIBIBILHA-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(F)c(F)c3[nH]2)c1	587161087	JSOLFMADYNATHC-QWRGUYRKSA-N	288.272	4.251	0	1	CIAF	
COc1ccc(CC(=O)c2coc3ccccc23)cc1C	587280648	PJPQZNZFLZWQGR-UHFFFAOYSA-N	280.323	4.175	0	1	CIAF	
Clc1cnc(-c2cc3c4c(cccc4n2)CC3)s1	587361151	RTRGQHYURSXJTR-UHFFFAOYSA-N	272.760	4.110	0	1	CIAF	
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)C[C@@H]12	36386575	WMWQDJRSYPBRDH-LTFPLMDUSA-N	298.426	4.366	0	3	CIAF	
COc1c(O)c(C(C)=O)c(Oc2ccccc2)c2ccoc12	28570698	FZIZHWGMMSSPFV-UHFFFAOYSA-N	298.294	4.142	0	1	CIAF	
Oc1n[nH]c2c1[C@H](c1ccccc1)CC(c1ccccc1)=C2	34556092	AFMNCSOQJIGRBM-INIZCTEOSA-N	288.350	4.192	0	1	CIAF	
Clc1ccc2[nH]c3c[n+](Cc4ccccc4)ccc3c2c1	35814787	OLZCDHUWEAZPIZ-UHFFFAOYSA-O	293.777	4.310	0	1	CIAF	
CCCCCc1cc(Nc2ccc(OC)cc2)cc(=O)o1	71317016	JVLDTWZPMWADLY-UHFFFAOYSA-N	287.359	4.125	0	1	CIAF	
CCCCNc1nc(SCCCC)nc2ncccc12	72179019	SIILXDDVYFJBOL-UHFFFAOYSA-N	290.436	4.129	0	1	CIAF	
CC(=O)OC[C@@]1(C)C=C(C)[C@]23CCC[C@]12CC[C@H]3C	95909209	RXXAPCMCUQFCMQ-VDNDLQMASA-N	262.393	4.102	0	1	CIAF	biogenic,in-vitro
Clc1cc2nc(-c3occ4c3CCC4)[nH]c2c(Cl)n1	586905589	VBCADMVUDWMTBF-UHFFFAOYSA-N	294.141	4.013	0	1	CIAF	
CC(=O)c1ccc2nc([C@H]3Cc4ccccc4S3)[nH]c2c1	587042072	HKBXQONHRSEXIY-MRXNPFEDSA-N	294.379	4.155	0	1	CIAF	
CCc1ccc2nc([C@](F)(Cl)C(F)(F)F)[nH]c2c1	587090826	YVKOMUVMMMFVAD-SNVBAGLBSA-N	280.652	4.049	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC1CCC1)CC2=O	587491767	YZACCZXFDGGWPD-SFHVURJKSA-N	288.387	4.259	0	1	CIAF	
COCCc1c(-c2ccc(F)cc2)[nH]c2cc(F)ccc12	587635062	ZKLALEMMXRAOTJ-UHFFFAOYSA-N	287.309	4.302	0	1	CIAF	
Oc1nc(-c2ccccc2)c2ccc(-c3cccnc3)cc2n1	1772581935	DWHQHFQEDFNEKS-UHFFFAOYSA-N	299.333	4.064	0	1	CIAF	
O=C(/C=C\C=C\C=C/c1cccs1)N1C=CCCC1	14618702	PQZFVGYQXOZIIR-SKPRFZIVSA-N	271.385	4.010	0	1	CIAF	
O=c1cc(-c2cnc3ccccc3c2)c2ccccc2o1	40423689	DXBIPMDCASJTFV-UHFFFAOYSA-N	273.291	4.008	0	1	CIAF	
CCc1ccc(CC/C(=C\C(=O)O)c2ccccc2)cc1	43016927	GOQLHNSDXSPJJB-NBVRZTHBSA-N	280.367	4.350	0	1	CIAF	
CCCC[C@](O)(c1ccc(Cl)cc1)c1cccnc1	72103431	BDYRRDHPUWBBID-INIZCTEOSA-N	275.779	4.161	0	1	CIAF	
O=C(c1ccc2ccccc2n1)c1coc2ccccc12	404380526	KYIADCHIINHVMG-UHFFFAOYSA-N	273.291	4.212	0	1	CIAF	
CC(C)(C)c1cccc2nc(-c3ccc(F)c(N)c3)[nH]c12	587139722	RSHYYLVFGWICQV-UHFFFAOYSA-N	283.350	4.249	0	1	CIAF	
Cc1cc2nc(-c3cc4cc(N)ccc4o3)[nH]c2cc1C	587252035	QPWFMYPGNGZFHL-UHFFFAOYSA-N	277.327	4.175	0	1	CIAF	
O=C1C[C@@]2(CC[C@@H]2C2CCC2)Oc2c1ccc1c2CCCC1	587524014	JPYZSYMRWQIODG-YLJYHZDGSA-N	296.410	4.480	0	1	CIAF	
CS[C@H](C)C[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587533837	WKLWCODYMCBFBT-YPMHNXCESA-N	290.428	4.041	0	1	CIAF	
CCCC/C=C/c1nc2cc(Cl)c(Cl)nc2[nH]1	587965152	HNQOAZOVLJGRAV-AATRIKPKSA-N	270.163	4.468	0	1	CIAF	
CN1CC[C@H]2c3ccccc3N(c3ccccc3)C[C@]21C	1857558097	GFOKIOIABHCPTK-PKOBYXMFSA-N	278.399	4.016	0	1	CIAF	
CN1C(=CC=C2C=CC(=N)C=C2)C(C)(C)c2ccccc21	1857563606	DRDNWQHFFHEDHQ-UHFFFAOYSA-N	276.383	4.370	0	1	CIAF	
COc1ccc2c(c1)nc(Cc1ccccc1)c1[nH]ccc12	1857745219	CVMAMOLXNJIGPT-UHFFFAOYSA-N	288.350	4.316	0	1	CIAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C=Cc1ccccc1)C2	2356463460	ACTRLDZRLKIJEH-FCEWJHQRSA-N	284.399	4.458	0	1	CIAF	
C1=C[C@@H]2CCN(Cc3ccccc3)Cc3cccc(c32)C1	36388234	OAGMMHIOVWLVMZ-GOSISDBHSA-N	275.395	4.288	0	3	CIAF	
c1scc2c1CCC[C@@H]2CCCN1CCCCC1	27419303	BBNMLLGFLOGDDD-CQSZACIVSA-N	263.450	4.434	0	1	CIAF	
Cc1ccc(Oc2cc(Cl)ccc2C)c(CC(=O)O)c1	28765561	LSBPSFQGOBQNIH-UHFFFAOYSA-N	290.746	4.376	0	1	CIAF	
Cc1ccc(Nc2cc(C)nc3ccc4c[nH]nc4c23)cc1	28770173	RNRRFCMYQZJBHU-UHFFFAOYSA-N	288.354	4.472	0	1	CIAF	
CCCC[C@@H](NCC1CCCCC1)c1cccnc1	72103663	ADHZHNMEVNJOQS-QGZVFWFLSA-N	260.425	4.483	0	1	CIAF	
C[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@H]2C1(C)C	299810085	GQKPWPHLHCHZMJ-REISYBLGSA-N	250.426	4.246	0	1	CIAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3cc(C)cc(F)c3[nH]2)cc1	586889622	MHUYGVKIJJOCDH-SJCJKPOMSA-N	298.361	4.156	0	1	CIAF	
Cc1nc(C)c(Cc2nc3ccc4c(c3[nH]2)CCCC4)s1	587011897	OIPWFHDALHSIEW-UHFFFAOYSA-N	297.427	4.106	0	1	CIAF	
Fc1cccc([C@H]2C[C@@H]2c2nc3cccc(F)c3[nH]2)c1	587161458	OHNDQTJKGJCGTJ-NEPJUHHUSA-N	270.282	4.112	0	1	CIAF	
FC(F)(F)[C@@H]1C=Cc2nc3cccc4c3c(c2C1)CC4	587210254	LLXGGXTXLFZXDE-SNVBAGLBSA-N	275.273	4.081	0	1	CIAF	
CC[C@H](C)[C@H]1CC[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1	587408586	QCGNQYJXDIBPQJ-ZJNRKIDTSA-N	287.403	4.127	0	1	CIAF	
CC(=O)c1c(-c2ccncc2)[nH]c2c(C)cc(Cl)cc12	587626685	VBULMUPPNXIMLL-UHFFFAOYSA-N	284.746	4.394	0	1	CIAF	
Cc1ccc2c(ccc3nc([C@@H]4CC=CC[C@H]4C)[nH]c32)n1	587966819	GZIMCIYIDIMUOJ-DGCLKSJQSA-N	277.371	4.489	0	1	CIAF	
O[C@H](Cc1ccccc1)c1nc(-c2ccc(Cl)cc2)c[nH]1	61928898	PKRGVWISSXBTJV-MRXNPFEDSA-N	298.773	4.006	0	3	CIAF	
CCOC(=O)c1c(-c2ccccc2)[nH]c2ccc(C)cc12	206038266	ZEKVRPCUQXXXFA-UHFFFAOYSA-N	279.339	4.320	0	3	CIAF	
Oc1ccc2cc1Oc1ccc(cc1)CCCC[C@H](O)CC2	13304373	BDTAPCJUUZRFKY-INIZCTEOSA-N	298.382	4.204	0	1	CIAF	biogenic,in-vivo
CCC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2	13835510	XDJOJDHEYDJBLQ-NWDGAFQWSA-N	282.362	4.342	0	1	CIAF	
Fc1cccc(Oc2cccc(F)c2C2CCNCC2)c1	45287074	IMXJQWVQVSZOKO-UHFFFAOYSA-N	289.325	4.224	0	1	CIAF	in-vivo
COc1ccc(-c2ccccc2)c2cc(NC(C)=O)oc12	45357463	QFMYZXFFZWTGIP-UHFFFAOYSA-N	281.311	4.067	0	1	CIAF	in-vivo
Oc1cccc(CCC2=NO[C@H](CCc3ccccc3)C2)c1	49069377	YBWOPPZMWRKCDH-LJQANCHMSA-N	295.382	4.103	0	1	CIAF	
CC(/C=C/C(=O)O)=C\COc1cccc(-c2ccccc2)c1	66111822	UDEJUCYDHBHGOI-GCHFJXRNSA-N	294.350	4.320	0	1	CIAF	
Cc1ccccc1COc1ccc(-c2ccccn2)nc1	72125951	ZLGLOOZFRIGQJT-UHFFFAOYSA-N	276.339	4.031	0	1	CIAF	
Clc1ncc([C@@H]2C[C@@H]3CC[C@@H]2N3)cc1-c1ccccc1	100023243	CCCKJPGFLXNAOM-DZKIICNBSA-N	284.790	4.010	0	1	CIAF	
CCOc1ccc2c(c1)Cc1c-2n[nH]c1Nc1ccccc1	473136925	VEISJGFOSMXIJY-UHFFFAOYSA-N	291.354	4.123	0	1	CIAF	
CNc1cc(Cl)ccc1-c1nc2cc(C)c(F)cc2[nH]1	587067006	KQWPULAGHLTLPG-UHFFFAOYSA-N	289.741	4.373	0	1	CIAF	
CSc1ccc2nc(-c3ccc(Cl)nc3F)[nH]c2c1	587177867	DCFPVWBDJLWQSP-UHFFFAOYSA-N	293.754	4.139	0	1	CIAF	
FC(F)(F)Sc1ccc2nc(CC3CC3)[nH]c2c1	587959955	TUAPBOOKTYGSEW-UHFFFAOYSA-N	272.295	4.127	0	1	CIAF	
O[C@H](c1ccc(F)cc1)c1nc(-c2ccccc2)cs1	61906393	IUOMBVVMXINKDM-OAHLLOKOSA-N	285.343	4.031	0	3	CIAF	
COc1cc(/C=C/Oc2ccc(C)cc2)cc(OC)c1	40957710	YOYZGYZBLOLJGA-CMDGGOBGSA-N	270.328	4.062	0	1	CIAF	
O=C(O)/C=C1\c2ccccc2C[C@H]1Cc1ccc(Cl)cc1	101822853	UWSMWVUIAMBMPV-RQNDZEIBSA-N	298.769	4.223	0	1	CIAF	
Cc1ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c2c1C	586897416	DONSNZOZILANSU-UHFFFAOYSA-N	292.382	4.431	0	1	CIAF	
Fc1ccccc1-c1cccc(-c2nc3cnccc3[nH]2)c1	587152923	IFOIIEOEWBGHDI-UHFFFAOYSA-N	289.313	4.431	0	1	CIAF	
Cc1cccc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c12	587194947	DFUZWVXQTDXTOF-ZDUSSCGKSA-N	279.387	4.089	0	1	CIAF	
COc1cc(C)ccc1OCc1nc2cc(C)c(C)cc2[nH]1	587563740	IGZAGAMUQFRYSU-UHFFFAOYSA-N	296.370	4.076	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2ccc(F)cc2[nH]1	587955636	RNOAJOYMMPYOPG-UHFFFAOYSA-N	268.335	4.336	0	1	CIAF	
Fc1ccc2c(c1)C[C@H]1CCCN1[C@@]21C=C(Cl)CCC1	963112896	XSTUCWRKMRYHBB-WBVHZDCISA-N	291.797	4.348	0	1	CIAF	
Fc1ccc(Nc2nnc(-c3c[nH]c4ccccc34)o2)cc1	1772628792	SHMKBKKDGGUOMX-UHFFFAOYSA-N	294.289	4.101	0	1	CIAF	
CC(C)CSc1ncccc1-c1nc2ccccc2[nH]1	203475498	NJXMALIXIQDELN-UHFFFAOYSA-N	283.400	4.373	0	3	CIAF	
Cc1cccc(Nc2ccccc2CC(=O)O)c1Cl	26402943	QEIKFBABWZXHAB-UHFFFAOYSA-N	275.735	4.019	0	1	CIAF	
CCCC[C@@H]1CN(c2ccc3ccccc3c2)CC[C@H]1N	28821819	LEZQUXKWZPJUPV-IEBWSBKVSA-N	282.431	4.184	0	1	CIAF	
c1ccc(-c2nc3ccccn3c2-c2ccncc2)cc1	42827683	PCJHEHKOLTYNST-UHFFFAOYSA-N	271.323	4.063	0	1	CIAF	
CCCCNc1c2c(nc3ccc(OC)cc13)CCCC2	64540713	ULMHGDVYVGBMQW-UHFFFAOYSA-N	284.403	4.334	0	1	CIAF	
Clc1ccc(C[C@@]23CCCC[C@@H]2CNC3)cc1Cl	72112564	MEAWOAPXKTVYPU-IUODEOHRSA-N	284.230	4.316	0	1	CIAF	
CC(C)CCn1ccc2nc(-c3ccccc3)nc-2c1	100065536	GCUGWJBDBXLRDS-UHFFFAOYSA-N	265.360	4.096	0	1	CIAF	
CN1CCC(c2ccccc2)=C[C@@H]1Cc1ccccc1	169320210	SFYCOFQOWBSHCE-IBGZPJMESA-N	263.384	4.017	0	1	CIAF	
Nc1c(-c2nc3c(Cl)ccnc3[nH]2)ccc2ccccc12	587253508	AXTRKQPGODPIPA-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1Cc1cccc(F)c1	587634191	DNUAJMWSICFKOY-UHFFFAOYSA-N	257.283	4.345	0	1	CIAF	
CCC[C@@H](c1nc2cc(Br)ncc2[nH]1)C(C)C	587956012	XYTBNIHURPXTNP-SECBINFHSA-N	296.212	4.260	0	1	CIAF	
COc1cccc2nc(CC3CCC(C)(C)CC3)[nH]c12	587961081	PIWFYGLUMJQRGV-UHFFFAOYSA-N	272.392	4.330	0	1	CIAF	
COc1ccc(CCCCCc2ccccc2)cc1CCN	13864202	QEEQDUHSBFTCGN-UHFFFAOYSA-N	297.442	4.152	0	1	CIAF	
CC(C)=CCN1CC[C@]2(C)c3cc(F)ccc3C[C@H]1[C@@H]2C	26819588	SHBWFWVQWMKEMZ-JVPBZIDWSA-N	287.422	4.316	0	1	CIAF	
COC(=O)C1=C(c2ccc3ccccc3c2)[C@H]2CC[C@@H]1C2	28825727	XDXOHQKHKUUZHQ-JKSUJKDBSA-N	278.351	4.196	0	1	CIAF	
Clc1ccc2c(c1)N1Cc3ccc(Cl)cc3N(C2)C1	38295616	DNXQLTNBGKOINI-UHFFFAOYSA-N	291.181	4.291	0	1	CIAF	
Oc1ccc2oc3ncc(O)c(-c4ccccc4)c3c2c1	68249303	XOXWOPNBJDVSJP-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	in-vivo
COCc1cn(Cc2ccc(Cl)cc2)c2ccccc12	71316108	NCYIMMNHGODWRM-UHFFFAOYSA-N	285.774	4.489	0	1	CIAF	
Oc1cc(-c2nc(-c3cccc(Cl)c3)cs2)ccn1	473443617	UUTSHWYAJKXYTP-UHFFFAOYSA-N	288.759	4.231	0	1	CIAF	
CC(=O)c1ccc2nc(CNc3ccccc3Cl)[nH]c2c1	587061329	DQOSUKWWETXLEB-UHFFFAOYSA-N	299.761	4.031	0	1	CIAF	
Cc1cccc2c1OCCc1c-2nc2cccc3c2c1CC3	587216241	XCGZQKLQZZUBAN-UHFFFAOYSA-N	287.362	4.244	0	1	CIAF	
COC1CCC(C(=O)c2coc3ccc(Cl)cc23)CC1	587279087	VNPDKHBZJKSGAV-UHFFFAOYSA-N	292.762	4.474	0	1	CIAF	
Cc1nn(-c2c(C)[nH]c3cc(F)ccc23)c(C)c1Cl	587633072	QFIJIOJATQZVPY-UHFFFAOYSA-N	277.730	4.071	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@@]2(c1cccs1)C1CC1	963029297	RJPHGIVNAWXFCN-MRXNPFEDSA-N	289.469	4.226	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CCC=C2C	963242853	QJDOOPSDOLSAFL-CRAIPNDOSA-N	255.405	4.279	0	1	CIAF	
COc1ccc(-c2coc(Nc3ccc(C)cc3)n2)cc1	1911575024	RERIPRULGLZWAA-UHFFFAOYSA-N	280.327	4.402	0	1	CIAF	
CCCc1nc2ccc(C)cn2c1Cc1cccc(F)c1	72138384	RUJBYLXOQFLEAH-UHFFFAOYSA-N	282.362	4.325	0	3	CIAF	
Cc1cccc(C(=O)N2C[C@]3(C)C[C@H]2CC(C)(C)C3)c1	460260	YPNKTEKKOLJKON-CRAIPNDOSA-N	271.404	4.036	0	1	CIAF	
CCN(c1ccc(C(C)C)cc1)c1nc(C)cc(C)n1	13794610	KRBLSNPASGDBQL-UHFFFAOYSA-N	269.392	4.375	0	1	CIAF	
CC(=O)O[C@]12CC[C@@]1(C)C[C@@H]1CC(C)(C)CC1=C2C	14715788	NZVYTVCMONNFEW-JQFCIGGWSA-N	262.393	4.245	0	1	CIAF	
COc1ccc(Sc2ccc(CN3CCCC3)cc2)cc1	25996091	AZPDJWMBHFXOQQ-UHFFFAOYSA-N	299.439	4.442	0	1	CIAF	
COc1cccc(C2(N3CC=CCC3)CCCCC2)c1	26291658	GEROUNQRWVLTGA-UHFFFAOYSA-N	271.404	4.117	0	1	CIAF	
Clc1ncc([C@H]2C[C@@H]3CC[C@@H]2N3)cc1-c1ccccc1	100023248	CCCKJPGFLXNAOM-LZWOXQAQSA-N	284.790	4.010	0	1	CIAF	
Cc1ccc(Sc2c(C)nn(C(C)(C)C)c2O)cc1	100301686	XFXSGYCJOOCEMB-UHFFFAOYSA-N	276.405	4.112	0	1	CIAF	
c1ccc(-c2c[nH]cn2)c(OCCC2CCCCC2)c1	117487850	GJAYHLZXWRUTCL-UHFFFAOYSA-N	270.376	4.426	0	1	CIAF	
Cc1ccc(O[C@@H](C)C(=O)[C@H](C)Oc2ccc(C)cc2)cc1	169322318	MVQURZKVLVSKSD-HOTGVXAUSA-N	298.382	4.107	0	1	CIAF	
C[Si](C)(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1	203717163	OHTNKJNGAGHWDS-UHFFFAOYSA-N	294.426	4.005	0	1	CIAF	
O=c1c2c(oc3c1ccc1occc13)-c1ccccc1OC2	299862172	JHNMBFUZKBERHM-UHFFFAOYSA-N	290.274	4.099	0	1	CIAF	
Cc1c(Cl)ccc2nc([C@H]3C[C@H](O)c4ccccc43)[nH]c12	586902196	JVUJJRZGPHMKOC-WFASDCNBSA-N	298.773	4.094	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12CCO[C@@H](CC)C2	963238132	ZNVALNBGEHQAKJ-HHXXYDBFSA-N	287.447	4.128	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@]12CCC=C2C	963242857	QJDOOPSDOLSAFL-MAUKXSAKSA-N	255.405	4.279	0	1	CIAF	
CCCSc1ccc2nc(NC(=O)OCC)sc2c1	1857770529	GZOZHSFGCWPKDB-UHFFFAOYSA-N	296.417	4.367	0	1	CIAF	
C[C@@H]1[C@@H]2C=CC=C[C@H]2CCN1Cc1c[nH]c2ccccc12	2356319606	QTWURKCKEDMFIS-VYDXJSESSA-N	278.399	4.121	0	1	CIAF	
CCc1ccc([C@@H](O)c2nc(-c3ccc(C)cc3)c[nH]2)cc1	61906424	LTSNRFAHUPJLDY-GOSISDBHSA-N	292.382	4.029	0	3	CIAF	
CN(C)C[C@@H]1C2CCC(CC2)[C@H]1c1cccc(Cl)c1	5689147	XAYGSYISSLIYTN-YCUKKYJWSA-N	277.839	4.421	0	1	CIAF	
Clc1cccc2c3c([nH]c12)CCN(Cc1ccccc1)C3	20112176	TVMCBZYXJZVFLY-UHFFFAOYSA-N	296.801	4.380	0	1	CIAF	
NCCS[C@@H]1c2ccccc2Oc2ccc(Cl)cc21	25971410	YTVAYDYXAJRHQN-OAHLLOKOSA-N	291.803	4.227	0	1	CIAF	
CC(C)=CCC/C(C)=C/COc1cc(C(=O)O)ccc1O	84154694	PCIWHHWVYOFPEM-UKTHLTGXSA-N	290.359	4.162	0	1	CIAF	biogenic,in-vitro
Fc1ccc(C[C@@H]2CC(c3ccc(Cl)cc3)=NO2)cc1	95581905	WPXJXMALVRCFPX-OAHLLOKOSA-N	289.737	4.215	0	1	CIAF	
CC(C)=CCN1CCC[C@]2(c3cccc(O)c3)CC[C@@H]1C2	101769114	KLNUREJYRYSSDS-MJGOQNOKSA-N	285.431	4.245	0	1	CIAF	
CCCC(CCC)NC(=O)c1cc2cc(OC)ccc2o1	114425615	UBDKMDADKVEYCW-UHFFFAOYSA-N	289.375	4.140	0	1	CIAF	
FC(F)(F)c1cnc2[nH]c(C3(F)CCCCC3)nc2c1	587131941	GLLZTMFHSLIZPT-UHFFFAOYSA-N	287.260	4.106	0	1	CIAF	
Fc1cccc([C@@H]2C[C@H]2c2nc3cccc(F)c3[nH]2)c1	587161460	OHNDQTJKGJCGTJ-NWDGAFQWSA-N	270.282	4.112	0	1	CIAF	
CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1ccccc1	1772606752	GZDSGNKROKKCCU-UHFFFAOYSA-N	290.366	4.266	0	1	CIAF	
C/C=C1\[C@H]2C=C(C)C[C@H]1c1c([nH]c3ccccc3c1=N)C2	1857565681	NIBXUCXHQAYSNM-PUMZBFOZSA-N	276.383	4.200	0	1	CIAF	
CCCCC=CC=CC=C[C@@H]1CC[C@H](OC)[C@@H](C)N1C	2356522171	YIOUPFBHICGXGU-KURKYZTESA-N	277.452	4.343	0	1	CIAF	
Cc1cc(-c2cc3ccc(O)cc3s2)ccc1O	13472832	NEUUJMRQZLDXTH-UHFFFAOYSA-N	256.326	4.288	0	1	CIAF	
c1ccc2c(c1)Oc1ccccc1C2NCc1ccncc1	28230790	ZDMGHECDXGTZMN-UHFFFAOYSA-N	288.350	4.067	0	1	CIAF	
Clc1ccc(Nc2nnc(Cc3ccccc3)o2)cc1	28862862	RNCNTFWWWFJOTO-UHFFFAOYSA-N	285.734	4.057	0	1	CIAF	
Oc1ccc2c(c1)CC[C@@H](Nc1ccc(Cl)cc1)C2	28865582	AWABDMGOZOPTCL-OAHLLOKOSA-N	273.763	4.015	0	1	CIAF	
CC1(C)C=Cc2c(ccc3oc4ccc(O)cc4c23)O1	66252561	KFHVPRKDZJVAGI-UHFFFAOYSA-N	266.296	4.476	0	1	CIAF	
C[C@H](O[C@H]1CCCN[C@H]1c1ccccc1)c1ccccc1	80592386	FFKDZHIKRMLWQT-SNRMKQJTSA-N	281.399	4.258	0	1	CIAF	
O=C(CCCCCOc1cccc2ccccc12)NC1CC1	473249054	SGGSZTHEFQRUQY-UHFFFAOYSA-N	297.398	4.058	0	1	CIAF	
C[C@H]1CCC[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587521513	CGXADFVAZRVMFB-SGTLLEGYSA-N	270.372	4.089	0	1	CIAF	
O=C1C[C@@]2(CC[C@@H](C3CC3)C2)Oc2c1ccc1c2CCCC1	587524618	LOPMNDIMKDMBFG-QRWLVFNGSA-N	296.410	4.480	0	1	CIAF	
Cc1cc(Cl)cc2c(C(=O)C(F)F)c(C3CC3)[nH]c12	587624837	VEHPLVKTWCWHMP-UHFFFAOYSA-N	283.705	4.455	0	1	CIAF	
Cc1cc(Cl)cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c12	587967572	QBUMAPAFXBUSIM-HOSYDEDBSA-N	258.752	4.204	0	1	CIAF	
Nc1cccc(/C=C/c2ccc(O)c(-c3ccccn3)c2)c1	1857561385	GCAYYRXCGXGIQF-BQYQJAHWSA-N	288.350	4.207	0	1	CIAF	
CCc1[nH]c2ccccc2c1[C@H](C)c1cccnc1	4075200	ASOPKJIDDVDKBR-GFCCVEGCSA-N	250.345	4.277	0	1	CIAF	
CCc1c(CC)c(OC)c2c(C)cccc2c1OC(C)=O	5956005	YXFCIMIOKJJKOF-UHFFFAOYSA-N	286.371	4.207	0	1	CIAF	
C=Cc1ccc2c(c1OC)-c1cccc3c1[C@@H](C2)N(C)CC3	13757597	ZLNGLZZIHYJLNS-QGZVFWFLSA-N	291.394	4.090	0	1	CIAF	
COc1cc2nccc(Oc3ccccc3)c2cc1OC	13859443	ZQNTXGWAYYJCOZ-UHFFFAOYSA-N	281.311	4.044	0	1	CIAF	in-vivo
NC[C@H]1C2CCC(CC2)[C@@H]1c1ccc(Cl)c(Cl)c1	27989053	UXZPRAPQLZIHRH-DPVGPUGMSA-N	284.230	4.472	0	1	CIAF	
CCCCCc1nc2cc(OC)ccc2n2cccc12	28641447	GEXRGNCIEZKBMF-UHFFFAOYSA-N	268.360	4.229	0	1	CIAF	
CCc1ccc(SC)c(C(=O)c2ccccc2)c1	28762150	LWYXRQGKXYSBOC-UHFFFAOYSA-N	256.370	4.202	0	1	CIAF	
CCc1cc(O)c(Oc2ccccc2F)cc1F	95574586	MUHZCNPYLSMOCX-UHFFFAOYSA-N	250.244	4.025	0	1	CIAF	in-vitro
CN1N=C(c2ccccc2)C[C@H]1c1cccc(Cl)c1	96921803	SZYNJYNLKVJZCG-INIZCTEOSA-N	270.763	4.121	0	1	CIAF	
CCC[C@H]1[C@H]2[C@H](F)C[C@H](C[C@H]1c1ccc(F)cc1)N2C	169305642	IADBQJBYXQKMJN-NNXHMXCWSA-N	279.374	4.140	0	1	CIAF	
FC(F)(F)c1ccccc1-c1ccc2[nH]ncc2c1	169329423	PJYBQLCOMOPZIT-UHFFFAOYSA-N	262.234	4.249	0	1	CIAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3ccc(F)c(C)c3[nH]2)cc1	586886291	FIFMHTJVJLTSCL-APPDUMDISA-N	298.361	4.156	0	1	CIAF	
Fc1ccccc1Cc1cnc2cccc3c2c1CC3	587214165	WTGQIMVLOSTLPF-UHFFFAOYSA-N	263.315	4.063	0	1	CIAF	
CC(C)=C[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587818583	IUESWIVYUCUYDZ-OTYXRUKQSA-N	298.199	4.130	0	1	CIAF	
Fc1ccc2c(c1)-c1cc(n(Cc3ccccc3F)n1)O2	587873564	DWMHCUDZKYOXGX-UHFFFAOYSA-N	284.265	3.982	0	1	CIAF	
C/C(=C\c1nc2cc3c(cc2[nH]1)OCO3)C1CCCCC1	587967437	KBFFMSLQQFNTKO-YRNVUSSQSA-N	284.359	4.275	0	1	CIAF	
CCOP(=O)(OCC)[C@@H]1C[N@]1[C@H](CC)c1ccccc1	1857622867	SJKZEXKYQGUZOT-BZUAXINKSA-N	297.335	4.046	0	1	CIAF	
S=C1Nc2ccccc2S[C@H]1c1ccccc1	6575734	OIBQUGLWNLRKKW-ZDUSSCGKSA-N	257.383	4.273	0	1	CIAF	
CCCN(c1ccncc1)n1cc(C)c2ccccc21	13745956	JFXXREWKFGYUCE-UHFFFAOYSA-N	265.360	4.024	0	1	CIAF	in-vivo
CCOc1ccc(-c2ccc(CCCN(C)C)cc2)cc1	27302884	GRUDXVJQVSXXBG-UHFFFAOYSA-N	283.415	4.247	0	1	CIAF	
COc1ccc(-c2cc3ccccc3o2)cc1OC	39219272	GAMBBTBANUGRFG-UHFFFAOYSA-N	254.285	4.117	0	1	CIAF	
COc1ccc2c(c1)c1c(n2C)-c2ccccc2SC1	40564893	WSLFXPUOENDTTI-UHFFFAOYSA-N	281.380	4.460	0	1	CIAF	
C1=C(CCNc2[nH]cnc3c4ccccc4nc2-3)CCCC1	101556378	MIEMDZDZGMJQLB-UHFFFAOYSA-N	292.386	4.365	0	1	CIAF	
CCCCCCOc1ncc(-c2ccccc2OC)n1C	103244494	GCEVVAXRBXSXKN-UHFFFAOYSA-N	288.391	4.055	0	1	CIAF	
CCc1nc2ccc(O)c3c2c(c1C)-c1ccccc1C3=O	586990398	DMFXKCYPPAFBKV-UHFFFAOYSA-N	289.334	4.023	0	1	CIAF	
COc1cc2nc(-c3ccc(F)c(F)c3)[nH]c2cc1Cl	587145972	YCMGQLXMNANYDU-UHFFFAOYSA-N	294.688	4.170	0	1	CIAF	
Cc1ccc(/C=C/c2nc3cc(F)cc(F)c3[nH]2)cc1F	587146410	KWALBZOIPBSYRE-SNAWJCMRSA-N	288.272	4.459	0	1	CIAF	
O=C(c1ccc(F)cc1)c1coc2ccc(Cl)cc12	587279469	VOZQKKQTQWFZIR-UHFFFAOYSA-N	274.678	4.456	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(-c3c[nH]ccc3=N)c(C)c2c1	587642384	LUFHIXFVJXYYBG-LLVKDONJSA-N	279.387	4.464	0	1	CIAF	
Cc1cc2nc(C=C3CCC3)[nH]c2cc1Br	587965221	PWSYPJXKNONSGK-UHFFFAOYSA-N	277.165	4.201	0	1	CIAF	
Cc1ccc2c(=O)cc(-c3csc4ccccc34)[nH]c2n1	7753	GINJZDYIUXFIFH-UHFFFAOYSA-N	292.363	4.113	0	1	CIAF	
Cc1ccc(-c2nc3ncccn3c2Nc2ccccc2)o1	428772	FCGORHICYXHSPW-UHFFFAOYSA-N	290.326	4.041	0	1	CIAF	
CN1CCCC[C@@H]1CC1(c2ccco2)SCCCS1	13554190	KZEIWDOAZKNESB-CYBMUJFWSA-N	297.489	4.177	0	1	CIAF	
CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccc(Cl)cc2)C1	13557321	FNSGKKGXUCTTRV-SJLPKXTDSA-N	285.818	4.348	0	1	CIAF	
Fc1ccc2c(c1)[C@H]1[C@H]3CCC[C@H]3[C@@H]2N2CCCC[C@@H]12	13741958	NIHCLZDTSYUNDM-WTGZGRDKSA-N	271.379	4.248	0	1	CIAF	
Cc1ccccc1COc1ccc2c(C)c(C)c(=O)oc2c1	13835583	SZKGSGOFYXVKOX-UHFFFAOYSA-N	294.350	4.297	0	1	CIAF	
COc1ccc2c(c1)[C@@]1(CCCCc3ccccc31)N(C)C2	27657369	OKGXRPHXUXFSPO-FQEVSTJZSA-N	293.410	4.111	0	1	CIAF	
CSc1ccc(Oc2ccc(F)cc2CN(C)C)cc1	40834617	FDNFLRXXOIWCQA-UHFFFAOYSA-N	291.391	4.402	0	1	CIAF	
Fc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCc1ccccc1	40981169	BTTUUWOQKXRGBG-GOSISDBHSA-N	294.373	4.474	0	1	CIAF	
CCCCC[C@H]1CC(=O)c2cccc(Br)c2O1	95553634	HJUFZXRTKOYTPJ-JTQLQIEISA-N	297.192	4.363	0	1	CIAF	
Cn1c(-c2ccc(NCCF)cc2)cc2ccccc21	96908588	JRJKUHMJNHFTEV-UHFFFAOYSA-N	268.335	4.227	0	1	CIAF	
CSCCO/C(O)=C1/Sc2cc(C)ccc2N=C1C	101518296	KIANRGSUBPOBEP-BUHFOSPRSA-N	295.429	4.300	0	1	CIAF	
CCc1cccc(OC[C@@H](CC)Oc2ccc(C)nc2)c1	103282090	MUFWDFKPWUIVDB-MRXNPFEDSA-N	285.387	4.189	0	1	CIAF	
Fc1cccc(F)c1C1=N[C@H](c2ccccc2Cl)CO1	103293108	IJFDGARITQKLGZ-ZDUSSCGKSA-N	293.700	4.136	0	1	CIAF	
Cc1cccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c12	587080366	MJLDKSYWKXAQSF-AWEZNQCLSA-N	284.746	4.201	0	1	CIAF	
Cc1c(-c2ccc3c(c2)OCO3)nc2cccc3c2c1CC3	587216244	XIESAPHNAFEMDW-UHFFFAOYSA-N	289.334	4.038	0	1	CIAF	
CCC[C@@H](C)[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587521849	DNBNAKIESRHCCP-SJKOYZFVSA-N	272.388	4.335	0	1	CIAF	
Cc1nn(-c2c(C)[nH]c3cccc(F)c23)c(C)c1Cl	587633216	VNJDQKXFKDEEBG-UHFFFAOYSA-N	277.730	4.071	0	1	CIAF	
CC(C)Oc1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1	587967781	SDSUMDMWIQUTSA-OUCADQQQSA-N	268.360	4.030	0	1	CIAF	
CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]13CC(=O)[C@@H](CC[C@@H]12)C3	2356609607	HKCBAZAJDJFSES-HLEHAOMOSA-N	288.431	4.167	0	1	CIAF	
CN1CCC(=C2c3ccccc3Oc3ccccc32)CC1	27636706	CSKMXVOVYIXALX-UHFFFAOYSA-N	277.367	4.320	0	1	CIAF	
O=C(O)c1c2c(nc3ccccc13)C(=C1CCCC1)CC2	33593747	UEIRKXUBXCSHJE-UHFFFAOYSA-N	279.339	4.207	0	1	CIAF	
Fc1ccc2c(c1)C/C(=C/C=C/c1ccccc1)CO2	82153514	RHZZZBXAOPKSKU-GVEAZFNLSA-N	266.315	4.400	0	1	CIAF	
Oc1cc(C2CCCCC2)nc2cccc(S)c12	100813387	LNJYPENWBIXQSO-UHFFFAOYSA-N	259.374	4.277	0	1	CIAF	
COc1c(C)c(C)c2cc(O)c(C=O)cc2c1C(C)C	238778553	DFZRFNFOLUPHNI-UHFFFAOYSA-N	272.344	4.107	0	1	CIAF	
CCOc1ccc(N(C)c2nc(C)nc3oc(C)cc23)cc1	299870042	VTLMUUYKCYKXDZ-UHFFFAOYSA-N	297.358	4.006	0	1	CIAF	
CC[C@H]1OCCC[C@@H]1c1nc2cc(C)c(Cl)cc2[nH]1	586914599	WUGDFCMKZPFWCJ-IINYFYTJSA-N	278.783	4.197	0	1	CIAF	
Cc1ccc(-c2nc(-c3nc4ccc(F)cc4[nH]3)cs2)o1	587017528	XTWQVULHCJHJOI-UHFFFAOYSA-N	299.330	4.394	0	1	CIAF	
Fc1cccc(Cn2nc3cc2Oc2ccc(F)cc2-3)c1	587874260	ZQEZQEMYOQIVPE-UHFFFAOYSA-N	284.265	3.982	0	1	CIAF	
CC[C@@H](Cc1ccc(OCCN(C)C)cc1)c1ccccc1	1911576852	TYTXGSXRUQSYEY-SFHVURJKSA-N	297.442	4.363	0	1	CIAF	
COc1cc2cc(-c3cccc(F)c3)cnc2cc1OC	3834024	UECRIUGPTSAZMC-UHFFFAOYSA-N	283.302	4.058	0	1	CIAF	in-vivo
O=[S@@]1c2ccccc2SN1C1CCCCCCC1	6583351	YKQIIIBMOQSGJD-SFHVURJKSA-N	281.446	4.145	0	1	CIAF	
c1ccc(Cc2ccccc2OCCCN2CCCC2)cc1	13581632	SECXHJRGBAZUCO-UHFFFAOYSA-N	295.426	4.142	0	1	CIAF	in-vivo
Cc1ccc(-c2cn3c(n2)sc2ccccc23)cc1O	27307756	YYMOKOGEQBFACD-UHFFFAOYSA-N	280.352	4.230	0	1	CIAF	
CN(C)[C@@H]1C[C@@H](c2ccc(F)c(F)c2)c2ccccc21	29482129	AQPODZLKHFVDGO-WMLDXEAASA-N	273.326	4.103	0	1	CIAF	
CCCCCNc1nc(SC(C)C)nc2ncccc12	72181261	NAZRAUBYRNONLU-UHFFFAOYSA-N	290.436	4.127	0	1	CIAF	
c1ccc([C@@H](C2C[C@H]3C[C@@H]3C2)N2CCCCC2)cc1	101616423	ZNUHCCMRLCJRTH-NUJGCVRESA-N	255.405	4.260	0	1	CIAF	
Cc1cc2nc(C(=O)Nc3ccccc3Cl)[nH]c2cc1C	587060734	STMQFIKPUIWJAJ-UHFFFAOYSA-N	299.761	4.085	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)[C@@H]1C[C@H]4[C@H]3CCC[C@H]31)CC2	587215889	WIVHTBKRYUUVNX-MYZSUADSSA-N	261.368	4.334	0	1	CIAF	
O=C1C[C@@]2(CC[C@@H]2C2CC2)Oc2c1ccc1c2CCCC1	587524160	KTPIOCRHWNNTJL-VQIMIIECSA-N	282.383	4.089	0	1	CIAF	
Cc1c(C(F)(F)F)[nH]c2ccc(F)c(Cl)c12	587629796	HYUDGUJKOQITCP-UHFFFAOYSA-N	251.610	4.288	0	1	CIAF	
Cc1cc2[nH]c(CC3CCCCCC3)nc2c(C)n1	587961384	SPIFHGNEDCFZEL-UHFFFAOYSA-N	257.381	4.088	0	1	CIAF	
C/C(=C/c1nc2cc3c(cc2[nH]1)OCCO3)C1CCCCC1	587968106	OYXGRDBQECZUPD-XFXZXTDPSA-N	298.386	4.318	0	1	CIAF	
Cc1cc(C)c2c(CN3CCCCCCC3)cc(=O)oc2c1	72121415	SBPAJSVPZLYAMP-UHFFFAOYSA-N	299.414	4.176	0	3	CIAF	
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@H]1N2C	13782188	RRYKNJJWPDGZLY-MWDXBVQZSA-N	261.384	4.192	0	1	CIAF	
Cc1ccc2c(c1)[C@H](SCCCN)c1ccccc1O2	25966767	XUAABQZDMWDXRE-QGZVFWFLSA-N	285.412	4.272	0	1	CIAF	
CC(C)(C)c1cc(SCC(=O)O)cc(C(C)(C)C)c1O	34530479	JQTKPQMBPABUJG-UHFFFAOYSA-N	296.432	4.164	0	1	CIAF	
CCC[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1	45286499	HSQPVXYXQYREJB-HNNXBMFYSA-N	256.345	4.224	0	1	CIAF	
O=NCc1ccc(OCc2ccccc2)c(Cl)c1	169688450	UVVWPYTYOIAWTL-UHFFFAOYSA-N	261.708	4.185	0	1	CIAF	
C[C@]12CC=C(c3ccc(O)c(F)c3Cl)C[C@H]1CC[C@@H]2O	299832433	LWWYRLRTEFKFDT-HICWGWBUSA-N	296.769	4.139	0	1	CIAF	
Cc1cc(O)cc2c1O[C@](C)(CCCC(C)C)CC2=O	299856999	DLLRUJNTFGVYDY-QGZVFWFLSA-N	276.376	4.251	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3CC[C@@]1(C)C3(C)C)O2	587407527	KAUIDPYFIFFKIB-NXXSPTCGSA-N	299.414	4.127	0	1	CIAF	
Cc1ccc(OCc2nc3c(C)ccc(C)c3[nH]2)cc1	587565461	IUFHKHDSXWIAPO-UHFFFAOYSA-N	266.344	4.067	0	1	CIAF	
N=c1c2ccccc2nc(-c2ccccc2)n1-c1ccccc1	1772578124	ZFYNYLMCBOSHKL-UHFFFAOYSA-N	297.361	4.172	0	1	CIAF	
Cc1cccc(/C=C/CN(C)Cc2ccc3c(c2)CCO3)c1	1772604171	JYHFVNVQAQKROJ-QPJJXVBHSA-N	293.410	4.075	0	1	CIAF	
O=C(O)[C@H]1Cc2ccccc2-c2c1ccc1ccccc21	2356754739	WBVDZOLDDGNVDM-KRWDZBQOSA-N	274.319	4.231	0	1	CIAF	
c1ccc(CN2C[C@H]3CC[C@@H](C2)C3c2ccccc2)cc1	13494191	MFMSAHMVZDKOHX-YOFSQIOKSA-N	277.411	4.312	0	1	CIAF	
Cc1c(F)cccc1O[C@@H](c1ccccc1)C1CCNCC1	13530945	IIHYGWAEWFAWJN-IBGZPJMESA-N	299.389	4.254	0	1	CIAF	
Fc1cc(F)c2[nH]c(CNc3ccccc3Cl)nc2c1	587062818	WQPOLRRVNKKLGM-UHFFFAOYSA-N	293.704	4.107	0	1	CIAF	
Cc1c(F)ccc2nc([C@H](C)Oc3ccc(F)cc3)[nH]c12	587169008	PYVMCBDEYIRKFP-JTQLQIEISA-N	288.297	4.290	0	1	CIAF	
Cc1c2c(nc3cc(Cl)ccc13)-c1c(N)cccc1C2	587209774	XEZYIXAVDBRSEB-UHFFFAOYSA-N	280.758	4.350	0	1	CIAF	
c1cc2c3c(cc(-c4cccc5[nH]ccc45)nc3c1)CC2	587212775	VAFWAQPTBAVKLB-UHFFFAOYSA-N	270.335	4.482	0	1	CIAF	
CC(C)=CCCC1=CC[C@@H](C(N)=O)[C@H](c2ccccc2)C1	1911580300	BMSQWEZBWQWFAU-MSOLQXFVSA-N	283.415	4.338	0	1	CIAF	
CC[C@@H](C)COCc1ccc(C(C)C)c(OC)c1	2356534426	BNNMXVGBDPFCDZ-CYBMUJFWSA-N	250.382	4.381	0	1	CIAF	
Cc1ccc(-c2c[nH]c([C@H](O)c3cccc(Cl)c3)n2)cc1	61929090	HXKCZKXADMZWFB-MRXNPFEDSA-N	298.773	4.120	0	3	CIAF	
CCN1CCC(Sc2c[nH]c3ccc(Cl)cc23)CC1	27884179	KMYPJVMRIPUHET-UHFFFAOYSA-N	294.851	4.398	0	1	CIAF	
Oc1ccc(Nc2nc(-c3ccccc3F)cs2)cc1	49785159	JGPHUSPVLXVWPA-UHFFFAOYSA-N	286.331	4.398	0	1	CIAF	
Cc1ccc(C(=O)n2c3ccccc3c3cccnc32)cc1	95771633	JSMXSFSFZGALPC-UHFFFAOYSA-N	286.334	4.186	0	1	CIAF	
C[C@H](CC(=O)O)CC(=O)c1ccc2oc3ccccc3c2c1	169321007	SHTVYDGUNFONHA-NSHDSACASA-N	296.322	4.270	0	1	CIAF	
Fc1ccc(F)c([C@@H]2OCCc3c2[nH]c2ccccc32)c1	209390103	TZQODVMJVVLBGJ-KRWDZBQOSA-N	285.293	4.108	0	1	CIAF	
Cc1ccc(-c2csc3c(O)nc(NC(C)C)nc23)cc1	299867833	YVLQWORMSCSOET-UHFFFAOYSA-N	299.399	4.193	0	1	CIAF	
O=C1NCCN1c1ccc(/C=C/c2cccc(Cl)c2)cc1	473105435	SISPSSONFJACCX-SNAWJCMRSA-N	298.773	4.040	0	1	CIAF	
CCc1ccc2nc([C@H](O)[C@H](C)c3ccc(C)cc3)[nH]c2c1	586894289	ZNXXFADIQPWFHH-FZKQIMNGSA-N	294.398	4.271	0	1	CIAF	
CC[C@@H]1OCCC[C@@H]1c1nc2ccc3c(c2[nH]1)CCCC3	586914509	WDEOCTXBXQAVMB-HOCLYGCPSA-N	284.403	4.114	0	1	CIAF	
CC[C@@H]1OCCC[C@@H]1c1nc2cc(C)c(Cl)cc2[nH]1	586914597	WUGDFCMKZPFWCJ-HZMBPMFUSA-N	278.783	4.197	0	1	CIAF	
Nc1c(-c2nc3ccnc(Cl)c3[nH]2)ccc2ccccc12	587254953	ZYNIATTZZINZMC-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
CC/C(=C/c1nc2cccnc2[nH]1)c1ccc(C)cc1	587967247	MXKIQNGJRYFRIA-QBFSEMIESA-N	263.344	4.217	0	1	CIAF	
CC(C)c1nn(C)c2c1[C@@H](C1CCCCCCC1)NCC2	962922939	SMVKTCXTOQHSFR-GOSISDBHSA-N	289.467	4.091	0	1	CIAF	
Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H](C(C)C)[C@H]2C1	2356284077	MXMBNQJGJFSEPP-XNJGSVPQSA-N	260.377	4.391	0	1	CIAF	
CC(C)=CCC/C(C)=C\Cn1cc(-c2cccc(O)c2)nn1	59242751	MSKZFDQYBCDMLA-GDNBJRDFSA-N	297.402	4.343	0	1	CIAF	
COc1ccc2c(ccn2C(=O)/C=C/c2ccccc2)c1	72114882	MYKQXRZBNCOEHK-JXMROGBWSA-N	277.323	4.004	0	1	CIAF	
C=Cc1cc2c(cc1O)CC[C@H]1[C@H]2CC[C@]2(C)[C@H](O)CC[C@H]12	169294072	BFKMKTXWLSOMEF-XCVIRLNASA-N	298.426	4.252	0	1	CIAF	
CN(C)CCC[C@H](c1ccc(Cl)cc1)c1ccccn1	169349854	HRRJJHUYGOZLPF-MRXNPFEDSA-N	288.822	4.209	0	1	CIAF	
Clc1ccc(-c2cncc([C@@H]3C[C@H]4CC[C@H]3N4)c2)cc1	253991599	PBZKITRBPZIVFA-IXDOHACOSA-N	284.790	4.010	0	1	CIAF	in-vitro
Cc1ccnc2[nH]c([C@@H](C)SCc3ccccc3)nc12	586963218	YHGQTCYKDZUONC-GFCCVEGCSA-N	283.400	4.261	0	1	CIAF	
Cc1cc(Cl)ccc1O[C@H](C)c1nc2cnccc2[nH]1	587067627	HTPTYJQYNPJYGV-SNVBAGLBSA-N	287.750	4.060	0	1	CIAF	
c1cncc([C@H]2CCc3c(nc4cccc5c4c3CC5)C2)c1	587213308	VFYLXZRVKSITLE-AWEZNQCLSA-N	286.378	4.001	0	1	CIAF	
Cc1c(-c2ccccn2)[nH]c2ccc(F)c(Cl)c12	587632145	PXUIRALSVNZRJA-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
Cc1ccc(-c2csc(CCn3nccc3C)n2)cc1C	587921347	WHNACIAEUGOXKB-UHFFFAOYSA-N	297.427	4.175	0	1	CIAF	
COCC1(c2nc(-c3ccc(F)cc3)cs2)CCC1	587923235	WVDJERZMJXNKON-UHFFFAOYSA-N	277.364	4.017	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cc(F)cnc2[nH]1	587952221	NCRXCHKZCLKHBP-QKCSRTOESA-N	291.370	4.143	0	1	CIAF	
CN1C(=S)[C@H](c2ccccc2)Sc2ccccc21	1642532	AVPBJWMJWZTMMI-AWEZNQCLSA-N	271.410	4.297	0	1	CIAF	
Cc1cnc2[nH]c(-c3ccc4ccccc4c3)cc(=O)c2c1	5503956	ZLYSKFYZBYRVSU-UHFFFAOYSA-N	286.334	4.052	0	1	CIAF	
COc1cc(/C=C\c2ccc(C)c(C)c2)cc(OC)c1OC	13607895	ZGOBORRGHGZSOO-HJWRWDBZSA-N	298.382	4.500	0	1	CIAF	
CNc1ccc(-c2cc3cc(OC)ccc3o2)cc1	13686344	UPVZXZTUTQNNFR-UHFFFAOYSA-N	253.301	4.150	0	1	CIAF	in-vivo
Cc1cc(OCCN2CCCC2)ccc1Cc1ccccc1	13805476	LLNFFVBRLDSEGK-UHFFFAOYSA-N	295.426	4.060	0	1	CIAF	
COc1cccc(Cc2ccc3ccccc3c2O)c1	27196524	RZMJQUUMWCNJOZ-UHFFFAOYSA-N	264.324	4.145	0	1	CIAF	
CC[C@@]1(C2=CCc3ccccc32)Cc2ccccc2C1=O	45300918	LHVMLJCEVMVSAW-FQEVSTJZSA-N	274.363	4.462	0	1	CIAF	
CCc1ccccc1C[C@@H]1CCc2cc(OC)ccc2C1=O	64409151	KIPPVJIXXVROQE-KRWDZBQOSA-N	294.394	4.245	0	1	CIAF	
CC(=O)O[C@@]12CCC[C@](C)(CC[C@@H]3[C@@H]1CC3(C)C)C2	100782013	SJDDHMSVZMBJPH-YALNPMBYSA-N	264.409	4.325	0	1	CIAF	endogenous,in-man
Cn1cc([C@H](Cc2ccccc2)N=O)c2ccccc21	169686657	HIJKGZDCOHACGB-INIZCTEOSA-N	264.328	4.229	0	1	CIAF	
CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@H](C[C@H]12)C(=O)C3	299827258	GACZGMGPMMSLTI-DXUBNHLYSA-N	288.431	4.167	0	1	CIAF	
FC(F)(F)c1cc2nc(/C=C\c3ccsc3)[nH]c2cn1	587025573	LGIWCVQTLSLCRV-UPHRSURJSA-N	295.289	4.209	0	1	CIAF	
Cc1ccnc2[nH]c(C3(Cc4ccc(Cl)cc4)CC3)nc12	587073701	LJZMRFCAPKLLRD-UHFFFAOYSA-N	297.789	4.194	0	1	CIAF	
Cc1ccc2nc([C@H](C)c3ccc(N(C)C)cc3)[nH]c2c1	587196020	OTIAPLKRISBWCD-CYBMUJFWSA-N	279.387	4.089	0	1	CIAF	
ClC(Cl)(Cl)c1cc2c3c(cccc3n1)CC2	587209583	SFPNRCFYXLRMMD-UHFFFAOYSA-N	272.562	4.160	0	1	CIAF	
Cc1ccoc1[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587532618	MEMCFFSFGDYOLD-LJQANCHMSA-N	296.366	4.347	0	1	CIAF	
CC[C@@]1(/C=C\c2ccc(C)cc2)NCCc2c(C)ccnc21	963069476	MWVFIDXNBNAQAW-DBBZSVRUSA-N	292.426	4.163	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]1(COC)CC(C)C	963222701	CEUNZTIBQJYLOE-LPHOPBHVSA-N	289.463	4.231	0	1	CIAF	
CCCC/C=C/c1c(C)cc(C)c2[n+]1C[C@@H](C)CC2	1911573217	IAIXCJAOKAUTQJ-VFNNOXKTSA-N	258.429	4.377	0	1	CIAF	
CCCC[C@H](O)CCCCCCCCCC(=O)O	5159728	UMFHUOABFXSVIU-AWEZNQCLSA-N	258.402	4.133	0	1	CIAF	biogenic
CC(=O)Oc1c(O)c(C)cc(O)c1[C@H](C)CCC=C(C)C	14444375	NNGBQSXVBVUYJV-LLVKDONJSA-N	292.375	4.181	0	1	CIAF	
CCCC1(CCC)CCC2(CCN(CCN(C)C)C2)CC1	22444918	DMKGSZCPXQLVOU-UHFFFAOYSA-N	294.527	4.401	0	1	CIAF	
C[C@@H](C(=O)O)c1ccc(Nc2ccc3ccccc3n2)cc1	26380069	PNRFUVZZLREITI-GFCCVEGCSA-N	292.338	4.167	0	1	CIAF	
CSc1nc(Nc2cc(C)cc(C)c2)c2cccnc2n1	27655864	WGKKGOZTQMTNMI-UHFFFAOYSA-N	296.399	4.107	0	1	CIAF	
COc1ccc(C2=Cc3ccccc3CC2)cc1OC	28651078	CUFZHHHXCYGADT-UHFFFAOYSA-N	266.340	4.191	0	1	CIAF	
COc1ccc(N(C)c2nccc3ccsc23)cc1	40975184	MUUSBYFYKMYOPQ-UHFFFAOYSA-N	270.357	4.073	0	1	CIAF	
Cc1ccc2cc(-c3n[nH]c4cc(F)ccc34)[nH]c2c1	64559082	ZPUKUFGKJJXULG-UHFFFAOYSA-N	265.291	4.159	0	1	CIAF	
Clc1ccc([C@]23CCCC[C@@H]2CNC3)cc1Cl	72112637	UIBIRCANCAKLIN-BXUZGUMPSA-N	270.203	4.025	0	1	CIAF	
C/C(=C\CN1CCOCC1)c1ccc(-c2ccccc2)cc1	73163919	SFDCURNTBBBSPJ-GZTJUZNOSA-N	293.410	4.089	0	1	CIAF	
COc1ccc(C2=NO[C@@H](c3ccc(Cl)cc3)C2)cc1	84733488	LKRJFARLDIRERF-MRXNPFEDSA-N	287.746	4.214	0	1	CIAF	
Fc1cccc(-c2nnc(SCc3ccccc3)o2)c1	95755278	HEYNZIONDZUEGU-UHFFFAOYSA-N	286.331	4.168	0	1	CIAF	
Fc1cc(O[C@H]2C[C@@H]3CC[C@H](C2)N3)cc(-c2ccccc2)c1	101387214	NPRIIPJXYKFSOJ-IZZQQSIFSA-N	297.373	4.155	0	1	CIAF	
CC(=O)O[C@@H]1C[C@@H]2[C@@H](C)CCC(=C(C)C)[C@@H]2C=C1C	238761103	COZXYLPUTNJTGH-RGXXSHLXSA-N	262.393	4.267	0	1	CIAF	
Fc1ccccc1CCc1nc2ccc3ncccc3c2[nH]1	587148779	GZOXNGBTWQIIJE-UHFFFAOYSA-N	291.329	4.035	0	1	CIAF	
Cc1cc(C)c2[nH]c([C@H](C)c3ccc(N(C)C)cc3)nc2c1	587195343	HLCBRKPLUFTZPS-CQSZACIVSA-N	293.414	4.398	0	1	CIAF	
CCCC/C=C\c1nc2c(Cl)c(Cl)cnc2[nH]1	587965142	HJTXISOGFNEKNS-WAYWQWQTSA-N	270.163	4.468	0	1	CIAF	
CCCCCn1cc(COc2ccc3ccccc3c2)nn1	1772632377	JOLOQIQEAKHWNF-UHFFFAOYSA-N	295.386	4.201	0	1	CIAF	
Cc1ccc2cnc([C@H]3COC4(CCCCC4)O3)cc2c1	1857588990	SJCJIKVTPOBFKV-QGZVFWFLSA-N	283.371	4.292	0	1	CIAF	
CC(C)Nc1nc(NCc2ccccc2)c2sccc2n1	61905710	ZVUXQIAPOAVHSE-UHFFFAOYSA-N	298.415	4.124	0	3	CIAF	
CN(CC1CC1)[C@@H]1C(c2ccccc2)=C[C@H]2CC[C@@H]1C2	27656606	FDBFIJDUKJNGJA-WDYCEAGBSA-N	267.416	4.210	0	1	CIAF	
CC(C)C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2	39173118	SINGBJIPXJSHDP-UHFFFAOYSA-N	274.404	4.493	0	1	CIAF	
CCCCCOC(=O)N1N=C(CCC)N=N[C@@H]1CCC	40505243	HXSBTLUREDMLKZ-ZDUSSCGKSA-N	282.388	4.321	0	1	CIAF	
CC(C)N1C[C@@H]2c3ccccc3C[C@@H]1c1ccccc12	100740014	KGILZEYELXMKRP-RTBURBONSA-N	263.384	4.140	0	1	CIAF	
Clc1cnc2[nH]c(-c3ccoc3C3CC3)nc2c1Cl	586900560	BALWVUKFDUMELQ-UHFFFAOYSA-N	294.141	4.402	0	1	CIAF	
CC[C@@H](Oc1ccccc1Cl)c1nc2cccnc2[nH]1	587062915	YFFTXFGCKMMAKP-GFCCVEGCSA-N	287.750	4.141	0	1	CIAF	
Cc1ccc2nc(-c3ccc(C(F)(F)F)cc3F)[nH]c2n1	587108940	CYYAOZVDKGQLFE-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
FC1(c2nc3cc(Cl)nc(Cl)c3[nH]2)CCCCC1	587131905	WKVVQMNDFGBEQC-UHFFFAOYSA-N	288.153	4.394	0	1	CIAF	
COc1ccc(NC(C)(C)c2nc3cccc(C)c3[nH]2)cc1	587201855	XTMUXNDUSOHCBM-UHFFFAOYSA-N	295.386	4.227	0	1	CIAF	
Fc1ccc([C@@H]2Cc3nc4cccc5c4c(c3C2)CC5)cc1	587212954	OBGMULXYXIEXBH-AWEZNQCLSA-N	289.353	4.355	0	1	CIAF	
Cc1c(-c2cc(F)c(O)c(F)c2)[nH]c2cccc(F)c12	587633890	NBKPJQGCLSDANO-UHFFFAOYSA-N	277.245	4.266	0	1	CIAF	
CCCC/C=C/c1nc2c(Cl)cnc(Cl)c2[nH]1	587965943	QQPKKMAOBRBGBB-AATRIKPKSA-N	270.163	4.468	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3cc4ccccc4[nH]3)nc2c1	1857748019	ZUAWJPCQVPZLHS-UHFFFAOYSA-N	261.328	4.328	0	1	CIAF	
CCCC/C=C/c1c(C)cc(C)c2[n+]1C[C@@H](C)C=C2	1911581665	SFWCJYABJOPDQM-VFNNOXKTSA-N	256.413	4.457	0	1	CIAF	
CC[C@@H]1CCC[C@](C)(COC(C)=O)[C@@H]2C=C[C@@H](C)[C@H]21	2356339461	NCEKMDWUHDFBPC-FYNNLBNCSA-N	264.409	4.204	0	1	CIAF	
Cc1cc(O)cc(O[C@@H]2C[C@@H](C)CC=C2C(C)C)c1	2356737355	LFNOQWKPDBPISO-YVEFUNNKSA-N	260.377	4.460	0	1	CIAF	
C[C@@H]1COC[C@]23CC[C@]2(O1)[C@H](C)[C@H]1CC(C)(C)C[C@H]1C3	2356753516	FRBPVGRMDGELKN-IRZXKLMXSA-N	278.436	4.033	0	1	CIAF	
Oc1nc(-c2ccc(F)cc2)sc1-c1ccccc1	12810	KUOOEYKNEXFFMB-UHFFFAOYSA-N	271.316	4.322	0	1	CIAF	
c1ccc(CCN2CCc3cccc4c3[C@@H](CCC4)C2)cc1	27721172	ZFNZVQOUXKDXML-FQEVSTJZSA-N	291.438	4.207	0	1	CIAF	
CCC[C@@H](O)c1ccc(C)cc1CCCCCC(=O)O	36378791	TUNWQQVNZIJSFV-MRXNPFEDSA-N	278.392	4.016	0	1	CIAF	
Cc1ccc(Nc2c(C(=O)O)cnc3sccc23)cc1	40834096	CPWMUUSDGOHRHV-UHFFFAOYSA-N	284.340	4.047	0	1	CIAF	
CCN(CC)C12C[C@@H]3CC(C)(C[C@H](C1)c1ccccc13)O2	45391827	PYKNOOSVGBENNG-MYMYQCDVSA-N	285.431	4.268	0	1	CIAF	
Cc1nccc2c1[nH]c1cc(OCC(C)C)ccc12	66252193	VRVCIYIVKIFEPH-UHFFFAOYSA-N	254.333	4.059	0	1	CIAF	
CCC1=C[C@H]2Cc3nc4cccc(F)c4c(N)c3[C@H](C1)C2	100869872	TUVOGCOVFCKQFT-VXGBXAGGSA-N	282.362	4.342	0	1	CIAF	
O=C(O)CCCCC[C@@H]1CC[C@@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1	231930447	AYMKDPCMEDAVJJ-VGTNMUMZSA-N	276.420	4.340	0	1	CIAF	
Fc1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1F	586888630	LLIKMENCYCRGLQ-KPZWWZAWSA-N	296.320	4.213	0	1	CIAF	
Cc1c([C@H]2CCOC(C)(C)C2)nc2cccc3c2c1CC3	587215819	NSCZZKFFMOJKSB-AWEZNQCLSA-N	281.399	4.314	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCCCCCC1)O2	587408555	PFVLADRIZQWZDW-UHFFFAOYSA-N	273.376	4.026	0	1	CIAF	
CC/C(=C/c1nc2nc(Cl)c[nH]c-2n1)c1ccc(C)cc1	587967643	PWQRSIXOMLDMSV-FLIBITNWSA-N	298.777	4.217	0	1	CIAF	
c1nc(NC2CC2)c2cc(C3CCCCC3)sc2n1	1857599582	BURLFEDRTWPHMZ-UHFFFAOYSA-N	273.405	4.313	0	1	CIAF	
CC(C)=CCC(C)=CCc1c(O)ccc2ccc(=O)oc12	2356386329	DUWZDVWHSSOOKT-UHFFFAOYSA-N	284.355	4.344	0	1	CIAF	
CCc1ccc2nc(-c3ccc(O)cc3)sc2c1	1663741	UCEZTXXRIXTZME-UHFFFAOYSA-N	255.342	4.231	0	1	CIAF	
Cc1nc(Nc2cccc(Cl)c2)c2c(C)c(C)[nH]c2n1	26381968	COGUPEULZDCJHM-UHFFFAOYSA-N	286.766	4.280	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2cc(Cl)c(O)cc2C1	29390329	FOVPYFQNXKBPHP-AWEZNQCLSA-N	281.827	4.025	0	1	CIAF	
CCOP(=O)(OCC)Oc1ccc2ccccc2c1	33505960	SIHQLNSQZGAHQX-UHFFFAOYSA-N	280.260	4.400	0	1	CIAF	
COc1ccccc1C(=O)c1csc(-c2ccccc2)n1	40897091	CFDWVSJJLPCUHR-UHFFFAOYSA-N	295.363	4.050	0	1	CIAF	
O=C1Nc2ccccc2/C1=C\c1ccccc1C(F)(F)F	40918985	ASDJARZGVRRWPG-FMIVXFBMSA-N	289.256	4.198	0	1	CIAF	
CC(C)C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	45253931	WEKVVEUCXILQOT-AWEZNQCLSA-N	281.827	4.326	0	1	CIAF	in-vitro
CCCCCC(=O)n1c(=S)n(C(C)=O)c2ccccc21	72113100	AQGMQDKHJBGQLD-UHFFFAOYSA-N	290.388	4.053	0	1	CIAF	
COc1cc(NCc2cccs2)ccc1-c1cnco1	96935290	AWUIYFVARPNPQU-UHFFFAOYSA-N	286.356	4.024	0	1	CIAF	
Cc1cc2nc(/C=C\c3ccccc3C(=O)O)[nH]c2cc1C	586878842	HQYCYOXKBIQPSR-FPLPWBNLSA-N	292.338	4.048	0	1	CIAF	
CCc1ccc(-c2nc3c(Cl)nccc3[nH]2)cc1CC	586879385	LYURUJVMOIHPOE-UHFFFAOYSA-N	285.778	4.403	0	1	CIAF	
COc1ccc(-c2[nH]c3cccc(F)c3c2O)cc1Cl	587632947	PGVKHMYUMYZXDC-UHFFFAOYSA-N	291.709	4.342	0	1	CIAF	
Cc1cc(C)cc(NC(=O)c2c(C)[nH]c3cccc(F)c23)c1	587635459	MBKJOAQCLBKZEL-UHFFFAOYSA-N	296.345	4.485	0	1	CIAF	
CCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O	14454684	JPBAMKISCJZBKR-WKTRQSJXSA-N	270.413	4.299	0	1	CIAF	
CC(=O)N1Cc2ccccc2C=Cc2cc(Cl)ccc21	28570962	BYABXPOAEUFHNY-UHFFFAOYSA-N	283.758	4.377	0	1	CIAF	
C[C@@H](Cc1cccc([C@@H](C)C(=O)O)c1)c1ccccc1	28711058	CYBCYXADPNRILW-UONOGXRCSA-N	268.356	4.221	0	1	CIAF	
CCN[C@H]1CCCN2c3ccccc3Oc3ccccc3[C@H]12	29037464	QGDAUCHWWCKHLZ-HNAYVOBHSA-N	294.398	4.112	0	1	CIAF	
COc1ccc2c(c1)[C@H](Nc1nc3ccccc3[nH]1)CCC2	40866202	ZPWNLPDGTDKHGO-OAHLLOKOSA-N	293.370	4.061	0	1	CIAF	
CC[C@H](C)OC(=O)[C@@H](C)c1ccc(CC(C)C)cc1	78772434	KJVVABVZXDOCQP-KBPBESRZSA-N	262.393	4.330	0	1	CIAF	
CCN(CC)C(=O)N1c2ccccc2Oc2ccccc21	95575027	OONUCPJJTKHUPD-UHFFFAOYSA-N	282.343	4.392	0	1	CIAF	
Clc1cccc(C2=NO[C@@H](Cc3ccccc3)C2)c1	95582409	OCROEUNWBHNYPH-HNNXBMFYSA-N	271.747	4.076	0	1	CIAF	
Clc1ccc(NCc2nc3ccccc3[nH]2)c(Cl)c1	96922182	PODNPDRZVMMJIW-UHFFFAOYSA-N	292.169	4.482	0	1	CIAF	
CN(C)c1onc(-c2ccc(Cl)o2)c1-c1ccccc1	103269988	YRFIURRWEZLSEE-UHFFFAOYSA-N	288.734	4.321	0	1	CIAF	
N[C@]1(Cc2ccc3ccccc3c2)C[C@H]1c1ccccc1	144453310	VUMZFPRIBMBFAF-VQTJNVASSA-N	273.379	4.267	0	1	CIAF	
COc1cccc2cc([C@@H]3CN(C)Cc4ccccc43)oc12	150246546	OXERSMRQMIRNOS-MRXNPFEDSA-N	293.366	4.019	0	1	CIAF	
c1cc2c3c(cc(-c4cnc5ccoc5c4)nc3c1)CC2	587211290	CMYCYVPJMOTHBP-UHFFFAOYSA-N	272.307	4.142	0	1	CIAF	
COc1cccc(-c2nc3ccc(C(C)(C)C)cc3[nH]2)c1O	587786824	MZQIAHPYIHRMEV-UHFFFAOYSA-N	296.370	4.242	0	1	CIAF	
Fc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2cc1F	587959051	BSGGSDQUPOCXPT-RYUDHWBXSA-N	284.309	4.187	0	1	CIAF	
Clc1cnc2[nH]c(CC3CCCCCC3)nc2c1	587960077	FEISRQSJKMXLSG-UHFFFAOYSA-N	263.772	4.124	0	1	CIAF	
COc1c2c(cc3c(C)coc13)[C@@H](C)C[C@@H](C)C2=O	2356383643	SQUOHRYRKFQYDH-DTWKUNHWSA-N	258.317	4.076	0	1	CIAF	
COc1c2ccoc2cc2oc(=O)c(CC=C(C)C)cc12	14589600	YITFANBGOUYLGN-UHFFFAOYSA-N	284.311	4.057	0	1	CIAF	
Cc1ccc(O[C@@H](CCn2ccnc2)c2ccccc2)cc1	28460221	JOGOREDHESCZMA-IBGZPJMESA-N	292.382	4.402	0	1	CIAF	
CC1(C)CC(=O)c2cc3n(c2C1)CCc1cc(F)ccc1-3	36458202	CLPVVMDTPDWVSM-UHFFFAOYSA-N	283.346	4.005	0	1	CIAF	
COc1c2occ3c2c(c2cccc(C)c12)[C@@H](OC)OC3	238776082	UJKPQTSPVADKCA-KRWDZBQOSA-N	284.311	4.078	0	1	CIAF	
Cc1cc(Cl)cc2nc([C@H]3C[C@@H](O)c4ccccc43)[nH]c12	586903198	OISPWBGTEDXCNP-DZGCQCFKSA-N	298.773	4.094	0	1	CIAF	
COc1cccc(C)c1-c1nc2ccc(C)c(C)c2[nH]1	587785648	DVQJSXKYTCSGJD-UHFFFAOYSA-N	266.344	4.164	0	1	CIAF	
COc1cccc(C)c1-c1nc2cc(Cl)cc(F)c2[nH]1	587786075	GZURBKBNQCQHNV-UHFFFAOYSA-N	290.725	4.339	0	1	CIAF	
O[C@H](/C=C/C=C/c1ccccc1)CCc1ccccc1	1538310	OVURIZIJDDTXJS-BKYMLAEZSA-N	264.368	4.250	0	1	CIAF	
c1ccc(CN[C@@]23CCC[C@H]2Cc2ccccc23)cc1	27734682	ATFGXWDZCYNAFZ-HKUYNNGSSA-N	263.384	4.028	0	1	CIAF	
C[C@H]1[C@H](c2ccccc2)c2ccccc2[C@@H]2CCCN21	29233338	WJSWOBYYVUFOGF-ZOCIIQOWSA-N	263.384	4.358	0	1	CIAF	
CC(=O)Oc1ccc(/C=C/c2cc(F)cc(F)c2)cc1	38328583	DZZTWCXKYNKNQY-NSCUHMNNSA-N	274.266	4.061	0	1	CIAF	
Cc1ccc2oc([C@@H](CC(=O)O)c3ccccc3)cc2c1	42920619	SVTGFXMVNOFWRH-HNNXBMFYSA-N	280.323	4.348	0	1	CIAF	
Cc1cccc(Nc2nc(Cc3ccncc3)cs2)c1	45253304	DWJNLBOVYLDCJE-UHFFFAOYSA-N	281.384	4.181	0	1	CIAF	
Cc1ccc(CNc2cc(-c3ccc(F)cc3)ncn2)cc1	82161443	MVQYUOGLBHHPPU-UHFFFAOYSA-N	293.345	4.203	0	1	CIAF	
COc1cc(O)cc2c1O[C@](C)(CCCC(C)C)CC2	220759208	QNWBHXFCWZREAZ-QGZVFWFLSA-N	278.392	4.311	0	1	CIAF	
CCCC(Br)(CCC)c1nc2cnccc2[nH]1	586970890	LRPURCJVPZURDG-UHFFFAOYSA-N	296.212	4.148	0	1	CIAF	
CC[C@H](C)[C@H]1Cc2nc3cccc4c3c(c2C1)CC4	587216116	ZOJPGJYJQDWSSK-WCQYABFASA-N	251.373	4.094	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc3ccccc3o1)O2	587411426	JAANLEHLHHHDET-QGZVFWFLSA-N	293.322	4.030	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H]1CC)CC2=O	587480363	JOYYXYLQEMLQPV-XIKOKIGWSA-N	288.387	4.259	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2ccc(F)c(F)c2[nH]1	587955928	WQIWEHBABZRCOD-UHFFFAOYSA-N	286.325	4.475	0	1	CIAF	
CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccc(C(C)(C)C)cc1	1857587952	FZAGACPJYOVECE-OAHLLOKOSA-N	286.419	4.289	0	1	CIAF	
CCCCC(=O)Nc1cc(-c2ccccc2)ccc1O	1857591271	MEHORMYZPMUPOG-UHFFFAOYSA-N	269.344	4.188	0	1	CIAF	
Cc1ccc([C@H](CCn2cncn2)Cc2ccccc2)cc1	1857750032	SLSBBAAWIRGPBK-LJQANCHMSA-N	291.398	4.003	0	1	CIAF	
CC(=O)O[C@@H]1[C@H]2C(C)=CC[C@@]1(C)[C@@]1(C)CCC[C@@]21C	2356613426	KYMFKJUXEFKAOD-UUAJXVIYSA-N	262.393	4.101	0	1	CIAF	
CC(=O)O[C@]12CCC[C@](C)(CC[C@@H]3[C@@H]1CC3(C)C)C2	5438164	SJDDHMSVZMBJPH-WTTBNOFXSA-N	264.409	4.325	0	1	CIAF	endogenous,in-man
CC(=O)Oc1c(C)cc2c(c1O)[C@@H](C)CC[C@H]2C(C)C	13381424	MSPKEIFEKRLUPV-GWCFXTLKSA-N	276.376	4.263	0	1	CIAF	
COc1cc2ccc(Cc3ccccc3)c(O)c2cc1OC	27196821	LXHXNDJLDMXULY-UHFFFAOYSA-N	294.350	4.153	0	1	CIAF	
CC[C@H](O)[C@H]1[C@H]2CC[C@@H]3[C@H]2C(C)(C)CCC[C@]13C	28645665	NLRJGBFARIFMGP-CXKHLATESA-N	250.426	4.246	0	1	CIAF	
c1ccc([C@H]2CCCCN2c2nc3ccccc3[nH]2)cc1	40827984	SWDBIAFYVWQAFY-QGZVFWFLSA-N	277.371	4.295	0	1	CIAF	
C[C@H](CO)C1=CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@@H]13	59778612	LJYDKYKZGGROIV-OSDKZWGASA-N	262.437	4.414	0	1	CIAF	in-vitro
Cc1[nH]c2cc(Cl)ccc2c(=O)c1Cc1ccccc1	64528358	LLUDWENWSOWUTK-UHFFFAOYSA-N	283.758	4.081	0	1	CIAF	
COc1ccc(-c2ccc3c(O)cccc3c2)cc1F	73196543	XDGGDLHGFOGUDD-UHFFFAOYSA-N	268.287	4.360	0	1	CIAF	
c1ccc(-c2cc(-c3cnc(-c4ccccc4)nc3)[nH]n2)cc1	145618430	AYTDPIZBEIBFAV-UHFFFAOYSA-N	298.349	4.201	0	1	CIAF	
Fc1cccc(-c2nc3ccccc3[nH]2)c1C(F)(F)F	587097101	FAJVSYJKRUZGGL-UHFFFAOYSA-N	280.224	4.388	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@H]1C1CCCC1)O2	587405159	JLJLNIWBOAPIRI-BEFAXECRSA-N	299.414	4.272	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H](CC1CCCC1)CC2=O	587485509	VNGRPWALQAZGDE-CYBMUJFWSA-N	288.387	4.259	0	1	CIAF	
Cc1cc(F)c2[nH]c(COC/C=C\c3ccccc3)nc2c1	587780811	JDYQIUIPQVEXOX-YVMONPNESA-N	296.345	4.240	0	1	CIAF	
Cc1cc2c(cc1F)[C@]1(CCC[C@@H](C3CC3)C1)NCC2	962381455	YGFXRSZCYPFRCR-CRAIPNDOSA-N	273.395	4.075	0	1	CIAF	
CC(C)CCCc1ccc2cc(C(=O)O)c(O)cc2c1	1857614116	QYEFHJXDFYHPEZ-UHFFFAOYSA-N	272.344	4.222	0	1	CIAF	
CC(C)Cc1ccc(-c2ccc3nccn3c2)cc1	61907511	HTEVPGGRJABBPR-UHFFFAOYSA-N	250.345	4.200	0	3	CIAF	
Cc1cc2c(cc3c(SCc4ccccc4)nncn32)o1	34145521	BKBINSFUHJXBLG-UHFFFAOYSA-N	295.367	4.076	0	1	CIAF	
Fc1ccc(C2=NO[C@@H]3CCCC[C@H]23)cc1C(F)(F)F	95574950	DAJKCHRFTLWSQQ-JOYOIKCWSA-N	287.256	4.138	0	1	CIAF	
Cc1c(F)ccc2[nH]c(-c3cc4c(s3)CCC4)nc12	587034318	SHVCAQHLIFCTLP-UHFFFAOYSA-N	272.348	4.228	0	1	CIAF	
Cc1cnc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1	587534100	ATPKXGFCXVDDQM-OAHLLOKOSA-N	299.395	4.037	0	1	CIAF	
Cc1c(-c2ccc(F)cn2)[nH]c2cc(Cl)c(F)cc12	587631030	VAKKSYGIRMFAME-UHFFFAOYSA-N	278.689	4.470	0	1	CIAF	
Cc1cccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c12	587950538	MMGPCRUCIJCALJ-UHFFFAOYSA-N	296.414	4.357	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@@]12CCCc1[nH]ccc12	963232096	CKFTYYIMJWNLGR-FOIQADDNSA-N	294.442	4.251	0	1	CIAF	
CCOc1ccsc1CN[C@@H]1C[C@H]2C[C@@H]([C@H]1C)C2(C)C	1857745489	IRSIYPGJOBJVHB-YIYPIFLZSA-N	293.476	4.307	0	1	CIAF	
COc1cc2ccnc3c2c(c1OC)-c1coc(SC)c1-3	1620173	KEWOBOAPSKTWLC-UHFFFAOYSA-N	299.351	4.214	0	1	CIAF	
CC(=O)Oc1ccccc1SC1CCCCC1	13782097	XOKJQJFXMVCDCE-UHFFFAOYSA-N	250.363	4.037	0	1	CIAF	
CCC/C=C/c1nc2ccc(OC)cc2n2cccc12	28641666	JUVTWBFKVNAACD-FNORWQNLSA-N	266.344	4.309	0	1	CIAF	
CN(C)C12C[C@H]3CC(C)(C[C@H](C1)c1ccccc13)C2	102929996	ISDATCXSNGNPEL-JDPPGYRCSA-N	255.405	4.152	0	1	CIAF	
CCC[C@H]1[C@H]2[C@@H](F)C[C@H](C[C@H]1c1ccc(F)cc1)N2C	169304783	IADBQJBYXQKMJN-QEOTZNIISA-N	279.374	4.140	0	1	CIAF	
Cc1nc(C2CC2)sc1-c1nc2ccc(F)c(F)c2[nH]1	587012662	QSOWMEWAKRCBTF-UHFFFAOYSA-N	291.326	4.150	0	1	CIAF	
CCO[C@H](C)c1nc(C)c(-c2nc3ccccc3[nH]2)s1	587014816	RGLYXJGXEIFMOV-SNVBAGLBSA-N	287.388	4.092	0	1	CIAF	
Cc1ccc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c2n1	587074670	ZQTFTBUAMPHEGB-UHFFFAOYSA-N	297.789	4.390	0	1	CIAF	
Oc1ccc2nc(-c3cc(Cl)nc4ccccc34)[nH]c2c1	587084632	DXOBUKZDJMQKQX-UHFFFAOYSA-N	295.729	4.137	0	1	CIAF	
Clc1cccnc1-c1cc2c3c(cccc3n1)CC2	587209567	RMLLSAOISURBMN-UHFFFAOYSA-N	266.731	4.049	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H]3CCCC[C@H]3C1)O2	587410311	ZXGVNEIPSIBSOE-CKFHNAJUSA-N	299.414	4.272	0	1	CIAF	
C/C=C(/C)[C@@H]1N[C@@H](C)Cc2ccc(F)c(Br)c21	587819356	MANYRHMFCAKJBC-LKJMFDTHSA-N	298.199	4.130	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@H](C)C1)c1nc2cc(F)cnc2[nH]1	587952222	NCRXCHKZCLKHBP-SUHUHFCYSA-N	291.370	4.143	0	1	CIAF	
Oc1cccc(C2CCN(CCCc3ccccc3)CC2)c1	1540560	SISYHGMHFWLEAY-UHFFFAOYSA-N	295.426	4.204	0	1	CIAF	
CC1(C)[C@H]2Cc3cc4nc5ccccn5c4cc3[C@@H]1C2	1653994	LKOQMXPWPPBWMA-JSGCOSHPSA-N	262.356	4.173	0	1	CIAF	
Fc1ccccc1[C@H]1SCC2=Nc3ccccc3CN21	1862354	BXYGTAGKUYHPEC-MRXNPFEDSA-N	284.359	4.117	0	1	CIAF	
Clc1c2ncc3ccccc3c2nn1-c1ccccc1	13448386	QAMKRUDAXKUPCL-UHFFFAOYSA-N	279.730	4.227	0	1	CIAF	
FC(F)(F)c1ccccc1-c1c[nH]c(-c2cccnc2)n1	13553742	AQNIAXWUGXAORM-UHFFFAOYSA-N	289.260	4.158	0	1	CIAF	
CN1CC=C(c2cccc(Oc3ccccc3)c2)CC1	26153028	JNKHSRQUDSFRPV-UHFFFAOYSA-N	265.356	4.198	0	1	CIAF	
CC[C@@H](C)c1cc2ccccc2nc1SCCN(C)C	26378541	DUYGZTRRRDXXGZ-CYBMUJFWSA-N	288.460	4.402	0	1	CIAF	
CCc1cccc(-c2ccc([C@H](C)C(=O)O)cc2)c1	26850132	NXNPVWSOBXWFAA-LBPRGKRZSA-N	254.329	4.104	0	1	CIAF	in-vivo
Fc1ccc([C@H]2c3ccccc3[C@H]3NCCC[C@H]32)cc1	27442797	LFLOGZLOUGKDJM-OKZBNKHCSA-N	267.347	4.012	0	1	CIAF	
CC(C)n1c(-c2ccccc2)nc(=O)c2cc(Cl)ccc21	27649223	CDZOBOQQPVZKRF-UHFFFAOYSA-N	298.773	4.298	0	1	CIAF	
CCCN1CCc2c(Cl)ccc3c2[C@@H](CCC3)C1	27716624	BRAVFVMHIOBALC-ZDUSSCGKSA-N	263.812	4.028	0	1	CIAF	
CN(C)[C@H]1CCN2c3ccccc3Sc3cccc(c32)C1	28018180	JDBZVSCQFLFLBR-AWEZNQCLSA-N	296.439	4.166	0	1	CIAF	
Cc1cc(C)nc(NC23CC4CC(CC(C4)C2)C3)c1	28224582	MQKSYCZTUUVJGS-UHFFFAOYSA-N	256.393	4.079	0	1	CIAF	
Cc1c(C)c2ccc(Oc3ccccc3)cc2oc1=O	36471459	KCXOXCAMGBTJHD-UHFFFAOYSA-N	266.296	4.202	0	1	CIAF	
c1ccc(Nc2nccc3[nH]c4ccccc4c23)cc1	40973342	JDDJYFBQNPNWCT-UHFFFAOYSA-N	259.312	4.460	0	1	CIAF	
Clc1ccc([C@H]2ON=C(c3cccc(Cl)c3)O2)cc1	45505853	SVVLVDLCRMQTPX-CQSZACIVSA-N	294.137	4.401	0	1	CIAF	
c1ccc(-c2nc(-c3c[nH]c4ccccc34)co2)cc1	49052017	KAYMBAWBZYWPRR-UHFFFAOYSA-N	260.296	4.490	0	1	CIAF	
C[C@H]1c2c([nH]c3cccc(Cl)c23)C[C@H]2CCN(C)C[C@@H]21	73165381	WSIMKDRRKSGKNF-IJLUTSLNSA-N	288.822	4.049	0	1	CIAF	
c1ccc2c(Oc3cc(N4CCCC4)ncn3)cccc2c1	82067489	ZEQCKSIDPCCQAN-UHFFFAOYSA-N	291.354	4.022	0	1	CIAF	
CCC(=O)OCc1c(-c2ccc(Cl)cc2)csc1N	101742932	LWMWYAQFBNYDCM-UHFFFAOYSA-N	295.791	4.104	0	1	CIAF	
CCCN=c1[nH]cc(-c2ccncc2-c2ccccc2)s1	473124751	WXOTWVYCTOWOFC-UHFFFAOYSA-N	295.411	4.116	0	1	CIAF	
Cc1cc(C)c2nc(-c3oc4c(c3C)[C@@H](O)CCC4)[nH]c2c1	586905253	IHSCGXYGRLYDQK-ZDUSSCGKSA-N	296.370	4.118	0	1	CIAF	
Cc1cc(Cl)cc2nc(COc3ccc(F)cc3)[nH]c12	587168538	ISODWGHOUDNLRS-UHFFFAOYSA-N	290.725	4.243	0	1	CIAF	
CC[C@@]1(C)CCc2nc3cccc4c3c(c2C1)CC4	587215307	LFHUNLANOLDHEY-SFHVURJKSA-N	251.373	4.238	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cccc3occc13)O2	587412319	MZYAPAKNLLAHBO-KRWDZBQOSA-N	293.322	4.030	0	1	CIAF	
COc1cccc([C@@H](C)Cc2nc3cccc(F)c3[nH]2)c1	587931280	NAVXSRCNTJDXEA-NSHDSACASA-N	284.334	4.057	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2ccc(O)cc2[nH]1	587950936	FERUIKMZOXMOGW-RBOXIYTFSA-N	288.391	4.315	0	1	CIAF	
CC(=O)CCC=C(C)CC[C@H]1C(C)=CC[C@H](O)C1(C)C	2356549500	DDVNUHLHDWACFY-IRXDYDNUSA-N	278.436	4.435	0	1	CIAF	
CC[C@]12CCCN3CCc4c(n(c5ccccc45)CC1)[C@@H]32	15148938	VYXFLLCQSGSEMS-MOPGFXCFSA-N	280.415	4.134	0	1	CIAF	in-vitro
Cc1cc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1	27723930	ZIRPNTIMTLOHIL-UHFFFAOYSA-N	252.292	4.191	0	1	CIAF	
CN(C)[C@@H]1CCN2c3ccccc3Sc3cccc(c32)C1	28018175	JDBZVSCQFLFLBR-CQSZACIVSA-N	296.439	4.166	0	1	CIAF	
C[C@@H](C(=O)O)c1ccccc1Sc1ccccc1	33824164	HKPDQCFSNKWQOH-LLVKDONJSA-N	258.342	4.026	0	1	CIAF	
CC(C)(C)c1cccc([C@H]2O[C@H]2c2ccc(C(=O)O)cc2)c1	34110895	MLYDRXAOQWKMFF-DLBZAZTESA-N	296.366	4.495	0	1	CIAF	
CCCCCC[C@H]1SC(=O)c2ccccc2[C@@H]1C(=O)O	40411759	LNZILVFVSDLPMP-KGLIPLIRSA-N	292.400	4.081	0	1	CIAF	
Cc1cc(Nc2ccnc(-c3ccc(Cl)cc3)n2)ccn1	45201979	PFHBOOBQOJYNRO-UHFFFAOYSA-N	296.761	4.244	0	1	CIAF	
CCCCN(CCc1ccccc1)CCc1cccc(O)c1	95571829	SDERQNAMIWOFFX-UHFFFAOYSA-N	297.442	4.280	0	1	CIAF	
CCCCN(CCCC)[C@H]1CCc2c(O)cccc2C1	169331442	GZVNUMNFUPXTNL-INIZCTEOSA-N	275.436	4.152	0	1	CIAF	
Cc1cccc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586883010	FEOWZWALHUXAIW-WZTLGTBRSA-N	266.388	4.339	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(C)cnc2[nH]1	587950844	DJITYGAFFPRYSG-WHOFXGATSA-N	287.407	4.313	0	1	CIAF	
CC[C@@]1(CC(C)=O)NCCc2cccc(-c3ccccc3)c21	962672346	WRXIFUUSJXLREJ-FQEVSTJZSA-N	293.410	4.084	0	1	CIAF	
O=C(OC[C@@H]1CCCCO1)c1cccc(-c2ccccc2)c1	28710867	SORQFDYFCUHRFU-SFHVURJKSA-N	296.366	4.080	0	1	CIAF	
CCNC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)(C)OC	29306858	UQMHUOLJCCHBEF-KSTBUPHCSA-N	295.467	4.247	0	1	CIAF	
Oc1cccc(-c2ccc(-c3cccc(O)c3)cc2)c1	40829406	OKAPKQMESLLPQL-UHFFFAOYSA-N	262.308	4.432	0	1	CIAF	in-vivo
CCC[C@](C)(Cc1ccc(O)cc1)c1ccc(O)cc1	45288184	KVLMFFRRCDTRCT-GOSISDBHSA-N	270.372	4.398	0	1	CIAF	
C[C@]12c3ccccc3[C@@H]([C@H]3CCC[C@@H]31)N1CCCC[C@@H]12	100718138	PYEGEVOUDUTFPP-UJCHZGTJSA-N	267.416	4.283	0	1	CIAF	
CCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1	169326441	DQHIIGLGSPKQMI-INIZCTEOSA-N	275.436	4.152	0	1	CIAF	
Cc1nc(-c2c[nH]cc2-c2nc3cccc(F)c3[nH]2)cs1	587022020	UPVCTCBSNMBGHN-UHFFFAOYSA-N	298.346	4.129	0	1	CIAF	
Cc1cnc2nc(-c3cc4c(s3)CC[C@H](C)C4)[nH]c2c1	587033139	DQQMOFFIFYFQSS-VIFPVBQESA-N	283.400	4.120	0	1	CIAF	
CNc1cc(Cl)ccc1-c1nc2ccc(F)cc2[nH]1	587066479	CEMWHSSSIGMSGT-UHFFFAOYSA-N	275.714	4.064	0	1	CIAF	
CC[C@@H](C)c1nc2cc(Br)c(F)c(F)c2[nH]1	587955079	FRHWMQSQEWOLDL-RXMQYKEDSA-N	289.123	4.117	0	1	CIAF	
Fc1cc2[nH]c([C@@H]3C[C@H]4C=C[C@@H]3C4)nc2cc1C(F)(F)F	587966822	GZVBOMMSEOTTHR-DJLDLDEBSA-N	296.267	4.400	0	1	CIAF	
Cc1ccnc(Nc2cc(C)cc(-c3ccnc(F)c3)n2)c1	1772610439	VRMKYDOZFKHSRI-UHFFFAOYSA-N	294.333	4.038	0	1	CIAF	
COc1ccc([C@H]2CC[C@H](c3ccccc3)O2)c(OC)c1	1857762425	WTYJDEFFKUZCOA-IAGOWNOFSA-N	284.355	4.297	0	1	CIAF	
CCC=CCCCCCCCCC=C1C(=O)O[C@@H](C)[C@H]1O	2356340602	SYQYUHNZUXSKCQ-DOTOQJQBSA-N	294.435	4.306	0	1	CIAF	
CC[C@H]1c2ccc(O)cc2[C@@H](C)[C@@H]1c1ccc(O)cc1	4655382	UVOBXMBJOYYZST-DJCROIMJSA-N	268.356	4.492	0	1	CIAF	in-vitro
CC(C)=CCc1c(O)c(C=O)cc2c3ccccc3n(C)c12	72113737	HUOOGLOSOSLEPY-UHFFFAOYSA-N	293.366	4.358	0	1	CIAF	
CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccccc1	95560520	RJSUBBPCRCVWNC-IRXDYDNUSA-N	255.405	4.111	0	1	CIAF	
COc1ccc(Oc2cc(C)nc(-c3ccccc3)n2)cc1	95577444	VQELTCFJMARUPA-UHFFFAOYSA-N	292.338	4.253	0	1	CIAF	
c1ccc(-c2ncc(Cn3ccnc3)c3ccccc23)cc1	96282878	AHXRASNOLZDORX-UHFFFAOYSA-N	285.350	4.147	0	1	CIAF	
O=C(O)CCCCC/C=C\CCCCCCCCO	199764907	MKIFOPBVDBXRTO-RQOWECAXSA-N	270.413	4.301	0	1	CIAF	
Cc1cc(Cl)cc2nc([C@@H]3C[C@@H](O)c4ccccc43)[nH]c12	586903203	OISPWBGTEDXCNP-UKRRQHHQSA-N	298.773	4.094	0	1	CIAF	
Cc1c(Cl)ccc2nc(-c3ccc(Cl)nc3F)[nH]c12	587177180	BISBBNQOUDMIGD-UHFFFAOYSA-N	296.132	4.379	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)C[C@@H]1CCCC[C@H]1C4)CC2	587215333	LSIIOYOKMNYPKU-KBPBESRZSA-N	263.384	4.238	0	1	CIAF	
CC1([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)CCC1	587520963	BLKKNVZCOMWBNR-INIZCTEOSA-N	270.372	4.089	0	1	CIAF	
Cc1c(F)ccc2nc(COC/C=C/c3ccccc3)[nH]c12	587780826	JKYHTAWEPFHZDX-VMPITWQZSA-N	296.345	4.240	0	1	CIAF	
CCCC/C=C\c1nc2cc(F)c(F)c(F)c2[nH]1	587964757	CCRCNKAOCXFTPZ-WAYWQWQTSA-N	254.255	4.184	0	1	CIAF	
CC[C@H](O)[C@@H]1CC=CCC=CCC=CCCCCC(=O)O1	2356664252	NTSLXGQBSLVZGL-IRXDYDNUSA-N	292.419	4.082	0	1	CIAF	
COc1cc2c(cc1O)[C@H](c1ccc(O)cc1)[C@H](C)C(C)=C2	2356666354	LEXYVOQPVWJBKE-BLVKFPJESA-N	296.366	4.291	0	1	CIAF	
c1ccc([C@H]2N[C@H](c3ccccc3)c3ccccc32)cc1	12352334	MNWVQMKBLDPGPW-WOJBJXKFSA-N	271.363	4.469	0	1	CIAF	
CC1=CC(C)(C)Nc2cc3c(cc21)-c1ccccc1[C@H]3O	26659931	LFLYYRDPFASUIR-GOSISDBHSA-N	277.367	4.356	0	1	CIAF	
O=C(C/C=C/c1ccccc1)Nc1cccc(Cl)c1	72116414	UIHPGGMWOJQENR-XBXARRHUSA-N	271.747	4.382	0	1	CIAF	
c1ccc2[nH]c([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1	586891440	QZMPUOMTHHXJEQ-JRATXPSKSA-N	252.361	4.031	0	1	CIAF	
C[C@@H](Oc1ccc(F)cc1)c1nc2cccc(Cl)c2[nH]1	587168582	IYWVIQBVOKMXJR-SECBINFHSA-N	290.725	4.495	0	1	CIAF	
COC(=O)Nc1ccc(-c2nc3c(C)c(C)ccc3[nH]2)cc1	587243475	MIZIMXWZVRLBDG-UHFFFAOYSA-N	295.342	4.025	0	1	CIAF	
CC(C)c1c(-c2cccnc2)[nH]c2cc(F)ccc12	587636783	IMJZYOPBFIQLPD-UHFFFAOYSA-N	254.308	4.492	0	1	CIAF	
CCCCc1ccc(-n2sc3ncc(C)cc3c2=O)cc1	1860707	AJXDIOWWYDSUKX-UHFFFAOYSA-N	298.411	4.098	0	1	CIAF	
Cc1ccc(C2=C[C@H](c3ccccc3)SC(=N)N2)cc1	6211707	JFBYIPZOBVQAOA-MRXNPFEDSA-N	280.396	4.348	0	1	CIAF	
O=C(O)/C=C/c1cc(O)c2oc(-c3ccccc3F)cc2c1	96934940	PBPLVVYMPGTSQW-AATRIKPKSA-N	298.269	4.042	0	1	CIAF	
Fc1ccc([C@H]2[C@@H]3CC[C@@H](C[C@H]2c2ccc(F)cc2)N3)cc1	100840761	JUAYCSTYVACFDD-CADBVGFASA-N	299.364	4.357	0	1	CIAF	
CC[C@H](C)Oc1cc2c(c(C)c1OC)C=CC(C)(C)O2	103185310	RQTQZGFLXKFQKP-NSHDSACASA-N	276.376	4.365	0	1	CIAF	
Oc1ccc(-c2cc(-c3ccccc3Cl)no2)cc1	169342531	ZEEDVEDFXGFGGB-UHFFFAOYSA-N	271.703	4.368	0	1	CIAF	
C[C@@H]([C@H]1c2ccccc2-c2cncn21)[C@H](O)C1CCCCC1	205790396	LXUFCLWCRAGUAS-AGRHKRQWSA-N	296.414	4.030	0	1	CIAF	
CCC(=O)[C@@H]1[C@H](c2ccc(C(C)C)cc2)C[C@H]2CC[C@H]1N2C	253682272	BVSOMKYAWFJCTH-AJYBTWMASA-N	299.458	4.355	0	1	CIAF	
Cc1ccc([C@H](C)[C@@H](O)c2nc3cc(C)c(F)cc3[nH]2)cc1	586894008	XIQKRWHICLICTH-YVEFUNNKSA-N	298.361	4.156	0	1	CIAF	
CC[C@@H](Oc1ccccc1Cl)c1nc2cnccc2[nH]1	587062896	XWMDZXFFEMMTKF-CYBMUJFWSA-N	287.750	4.141	0	1	CIAF	
Cc1c(-c2ccc(F)cc2O)[nH]c2cccc(F)c12	587634767	QRGVBDDQDSQLNJ-UHFFFAOYSA-N	259.255	4.127	0	1	CIAF	
CC1=C(Cl)C=C[P@](=O)(Oc2ccccc2)C1	5757432	VBPGYAPIOSBTCW-INIZCTEOSA-N	254.653	4.384	0	1	CIAF	
CCc1cc(CCc2ccc3ccccc3c2)c(=O)[nH]c1C	5886996	QALBKNORHKXXTG-UHFFFAOYSA-N	291.394	4.184	0	1	CIAF	
CC1(C)[C@H](c2cccc(Cl)c2)[C@H]1c1cnc(N)s1	13588443	LQOFYQTYKRHYNC-VXGBXAGGSA-N	278.808	4.286	0	1	CIAF	
CC(=O)SCC1=C[C@H]2Cc3occc3C(C)(C)[C@@H]2CC1	15222160	BIHWGDWTKVMQEW-UONOGXRCSA-N	290.428	4.346	0	1	CIAF	
CCc1c(-c2cccc(O)c2)c2ccc3cccc1n32	26476325	LWWQDBGGSCYYQL-UHFFFAOYSA-N	261.324	4.465	0	1	CIAF	
CN(C)Cc1ccccc1Oc1cccc(Cl)c1	29129915	BSYKAWMTFFQDNB-UHFFFAOYSA-N	261.752	4.194	0	1	CIAF	
CCN(CC)[C@@H]1CC[C@H](c2c[nH]c3ccc(F)cc23)C1	34125149	SIYLQZHECCBAJY-GXTWGEPZSA-N	274.383	4.285	0	1	CIAF	
Cc1ccc(CNCc2coc(-c3cccc(F)c3)n2)cc1	72182581	OJAVIYSPGGQSMU-UHFFFAOYSA-N	296.345	4.079	0	1	CIAF	
O=C(O)c1ccc2[nH]nc(-c3cc4ccccc4s3)c2c1	147521624	LCOZHNDBWLJTIN-UHFFFAOYSA-N	294.335	4.143	0	1	CIAF	
Cc1c(F)ccc2nc(-c3ccc4ccccc4c3N)[nH]c12	587253910	SKROFXDWCPSMNF-UHFFFAOYSA-N	291.329	4.413	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCC(F)=C(F)F)O2	587381145	GTXUDEJTBCLXQF-HNNXBMFYSA-N	299.292	4.159	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCC(C)(C)C)O2	587402346	BWZBTBCUNBPYHZ-KRWDZBQOSA-N	275.392	4.127	0	1	CIAF	
Cc1cc(O)cc2c1[C@H]1CC[C@]3(C)C(=O)CC[C@@H]3[C@H]1C=C2	173989	KRCRSBUGDLOMGX-GGXPGOJBSA-N	282.383	4.206	0	1	CIAF	
CCc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O	13536004	CXQSEWLYRHCWRQ-UHFFFAOYSA-N	280.302	4.102	0	1	CIAF	
Clc1cccc(OCc2nc3ccccc3[nH]2)c1Cl	28003223	IZUNHOUXVBCJCD-UHFFFAOYSA-N	293.153	4.449	0	1	CIAF	
Cn1nc(-c2ccccc2)cc1-c1ccc2[nH]ccc2c1	29063363	HPPFHUXUYHJYIY-UHFFFAOYSA-N	273.339	4.235	0	1	CIAF	
CN(C)[C@H]1C[C@@H](c2cccc(Cl)c2)c2ccccc21	29488594	KGXBQCWQCWGBSR-IRXDYDNUSA-N	271.791	4.478	0	1	CIAF	
c1ccc2c(c1)[C@@H]1CCCC[C@H]1N2c1ncnc2[nH]ccc12	40874458	QKYQEWXQVQGDJR-XJKSGUPXSA-N	290.370	4.136	0	1	CIAF	
CC1(C)CCc2c(c(C=O)cc3c2[nH]c2ccccc23)O1	72114269	JADFZXJOTMKRBS-UHFFFAOYSA-N	279.339	4.237	0	1	CIAF	
Cc1ccc(C(C)C)c(OC(=O)/C=C/c2ccc(O)cc2)c1	103276684	FZXXSFNQRDLQTC-YRNVUSSQSA-N	296.366	4.443	0	1	CIAF	
Cc1cc(Cl)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2	116909895	FLHRCPUVQJYYLW-AWEZNQCLSA-N	298.691	4.427	0	1	CIAF	
C[C@@H]1c2c([nH]c3ccc(Cl)cc23)C[C@H]2CCN(C)C[C@@H]12	169373560	HSELXWOXZVCNKH-WDMOLILDSA-N	288.822	4.049	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H]3CCCC[C@H]3C1)O2	587410310	ZXGVNEIPSIBSOE-BIENJYKASA-N	299.414	4.272	0	1	CIAF	
Cc1cc2c(cc1F)[C@@](C)(c1cccc3[nH]ccc13)NCC2	962302503	SYHMUNAZUCYBRS-LJQANCHMSA-N	294.373	4.025	0	1	CIAF	
CC(C)(C)c1ccc(CCCN2CCCCC2)cc1	1772572116	PGAUEUYEVZFKMK-UHFFFAOYSA-N	259.437	4.403	0	1	CIAF	
O=C(CCc1ccc(-c2ccc(F)cc2)cc1)N1CCCC1	1857560685	KLOXWCVUWYBOQG-UHFFFAOYSA-N	297.373	4.048	0	1	CIAF	
CC(C)(C)[C@H]1CCN2CCC[C@@](c3ccccc3)(C1)C2=O	95600360	KNERKOQPEPERNV-LPHOPBHVSA-N	285.431	4.003	0	3	CIAF	
CCCCOc1ccc([C@@H](CC(=O)O)c2ccccc2)cc1	14978811	XSTJYPVMOMXVNU-SFHVURJKSA-N	298.382	4.472	0	1	CIAF	
O=C(CCc1ccc(-c2ccccc2)cc1)c1ncco1	29135943	RKXYRLSZCAAEPX-UHFFFAOYSA-N	277.323	4.157	0	1	CIAF	in-vivo
CSc1ccc(-c2nnc(Nc3ccccc3)o2)cc1	66251874	WVSZVOLENFGMEA-UHFFFAOYSA-N	283.356	4.202	0	1	CIAF	
CCCCN(CCCC)[C@@H]1CCc2c(cccc2OC)C1	169328468	LCHWFCUQOBMMHI-QGZVFWFLSA-N	289.463	4.455	0	1	CIAF	
CCC(C)(C)c1ccc(-c2nc3ccncc3[nH]2)cc1	586882241	XDEIRJFLTQIWBB-UHFFFAOYSA-N	265.360	4.313	0	1	CIAF	
Fc1cc2nc(-c3ccoc3C3CC3)[nH]c2c(F)c1F	586901834	OTHFWQJUGPYLMF-UHFFFAOYSA-N	278.233	4.118	0	1	CIAF	
Cc1ccc2nc(C[C@@H]3OCCc4ccsc43)[nH]c2c1C	587034446	FXFDUTOMKGQXNI-AWEZNQCLSA-N	298.411	4.098	0	1	CIAF	
Cc1ccc(/C=C/c2nc3cccc(C)c3[nH]2)cc1F	587146580	RIUJWZYIIUDJAQ-CMDGGOBGSA-N	266.319	4.489	0	1	CIAF	
O=C(c1ncoc1-c1ccccc1)c1coc2ccccc12	587280640	ORKLIROHCQKJKC-UHFFFAOYSA-N	289.290	4.319	0	1	CIAF	
CC1(C)CC2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587527395	UWBBNNOQJKPXND-UHFFFAOYSA-N	270.372	4.089	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2c(Cl)cnc(Cl)c2[nH]1	587968313	ZBKFRUBWZPGZQD-HTQZYQBOSA-N	282.174	4.334	0	1	CIAF	
Cc1cc(Nc2cc(Cl)cc(Cl)c2)cc(N)n1	1772640714	UVWCNFKUSUYIGL-UHFFFAOYSA-N	268.147	4.023	0	1	CIAF	
CCCC[C@H](O)CC=CC=C[C@H]1OCc2c(O)cccc21	2356744467	JLHHUZXPOAWQFO-KBXCAEBGSA-N	288.387	4.017	0	1	CIAF	
O=C(O)CCCCC/C=C/CCCCCCCCO	14454693	MKIFOPBVDBXRTO-DUXPYHPUSA-N	270.413	4.301	0	1	CIAF	
C[C@@]12c3ccccc3[C@@H]([C@H]3CCC[C@@H]31)N1CCCC[C@@H]12	26496695	PYEGEVOUDUTFPP-BHNDVYRESA-N	267.416	4.283	0	1	CIAF	
CC/C=C(C)\C=C(\C)c1oc(OC)c(C)c(=O)c1C	38314233	LPDSVBCPAZAWDN-WGEIWTTOSA-N	262.349	4.025	0	1	CIAF	
CC(=O)c1ccc2[nH]c(CCc3ccccc3Cl)nc2c1	71652806	OFOLSOWZVJZCQU-UHFFFAOYSA-N	298.773	4.204	0	1	CIAF	
CCCCNc1cc(-c2ccc(C(C)C)cc2)ncn1	82161968	NNPGQGVUKIMFEM-UHFFFAOYSA-N	269.392	4.479	0	1	CIAF	
Cc1ccc(-c2cc(N[C@H]3C[C@@H]4CC[C@H]3C4)ncn2)cc1	82162317	BESXBKJQBVDDMY-KMFMINBZSA-N	279.387	4.053	0	1	CIAF	
CC(=O)OCCCCCCCCCCOc1cccnc1	84708818	OPPISVKEIRPERS-UHFFFAOYSA-N	293.407	4.144	0	1	CIAF	
CN1CCC(c2ccccc2)=C[C@H]1Cc1ccc(F)cc1	169320221	JAZTZEAUQNAWKM-LJQANCHMSA-N	281.374	4.156	0	1	CIAF	
c1ccc2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1	586891438	QZMPUOMTHHXJEQ-APNQJHFZSA-N	252.361	4.031	0	1	CIAF	
Cc1cnc2[nH]c(-c3ncsc3-c3ccccc3)nc2c1	587028372	UQZNWWWBVLPQPT-UHFFFAOYSA-N	292.367	4.057	0	1	CIAF	
C[C@H](c1ccc(N(C)C)cc1)c1nc2cccc(Cl)c2[nH]1	587196299	SGBUJCUWLFALSX-LLVKDONJSA-N	299.805	4.434	0	1	CIAF	
O=C(c1cccs1)c1coc2ccc(Cl)cc12	587278354	FVLISBCPDCNXOO-UHFFFAOYSA-N	262.717	4.379	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cc(F)cnc2[nH]1	587952219	NCRXCHKZCLKHBP-JKOKRWQUSA-N	291.370	4.143	0	1	CIAF	
CC1(C)CCC(Cc2nc3cc(Cl)ncc3[nH]2)CC1	587964008	XUDXWWNPLKFENQ-UHFFFAOYSA-N	277.799	4.370	0	1	CIAF	
Cc1ccccc1-c1cc(C(=O)N2CCCC2)ccc1C	653885952	IRLRTWLUCRSODY-UHFFFAOYSA-N	279.383	4.206	0	1	CIAF	
CCSc1ccccc1N(Cc1ccccc1)C(C)=O	1772643465	WWZWAOMQOCVHQT-UHFFFAOYSA-N	285.412	4.352	0	1	CIAF	
CCC=CCC=CC[C@H](O)C=CC=CCCCCC(=O)O	2356663874	YUVVYHALXOFCQY-KRWDZBQOSA-N	292.419	4.407	0	1	CIAF	
C[C@]12CC[C@H]3[C@@H](CC=C4C=CCC[C@@]43C)[C@@H]1CC[C@@H]2O	13737746	UDTLPVXKKHGQBG-DYKIIFRCSA-N	272.432	4.476	0	1	CIAF	
COc1cc(CCc2ccccc2)cc2c1CC=C(C)CO2	14685073	UZULBFOIEGXGNE-UHFFFAOYSA-N	294.394	4.362	0	1	CIAF	
Oc1ccc([C@@H]2Oc3cc(O)ccc3[C@@H]3CCC[C@@H]32)cc1	14972422	LMUNODOQEZZWLA-ZVZYQTTQSA-N	282.339	4.115	0	1	CIAF	
CCc1c2c(c(C)c3c1C(=O)OC3)Oc1ccccc1O2	35090751	OVJBWNZYVVXYEO-UHFFFAOYSA-N	282.295	4.126	0	1	CIAF	
CN(C)CCC1=C[C@@H](Cc2ccccc2)c2ccccc21	36458046	CKYIFJXFLBXUQQ-GOSISDBHSA-N	277.411	4.362	0	1	CIAF	in-vivo
CN(CC1CC1)[C@@H]1C(c2ccccc2)=C[C@H]2CC[C@H]1C2	100950821	FDBFIJDUKJNGJA-IEZWGBDMSA-N	267.416	4.210	0	1	CIAF	
CCCN(CC(C)(C)C)[C@H]1CCc2c(cccc2OC)C1	169329004	KEGPWYCWWLADND-INIZCTEOSA-N	289.463	4.311	0	1	CIAF	
Cc1sc2cc(Cl)ccc2c1[C@H]1C=CNC=N1	218949393	JPGQYECCEDPGJR-LLVKDONJSA-N	262.765	4.049	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(C)cc2)C[C@H]2C[C@@H]3CCN2[C@H]31	261103761	GZWGAKOZADNOEU-ZWJWXYIHSA-N	269.432	4.361	0	1	CIAF	
FC(F)(F)[C@H]1CCc2nc3cccc4c3c(c2C1)CC4	587210140	GPLGOUXWAUNOEU-JTQLQIEISA-N	277.289	4.001	0	1	CIAF	
CCCCC[C@@]1(CC)CC(=O)c2cc(C)cc(N)c2O1	587402857	IOXHELWPALVFNU-KRWDZBQOSA-N	275.392	4.272	0	1	CIAF	
O=C(O)c1ccc(CCc2cccc(C(F)(F)F)c2)cc1	1772633261	NJJZSZJANRQKPV-UHFFFAOYSA-N	294.272	4.189	0	1	CIAF	
C[C@@H]1CC[C@@H]2[C@H](C1)OC1(CCCCCC1)C[C@@]2(C)O	1857752063	IOMJFKAXANJDKX-LVQVYYBASA-N	266.425	4.056	0	1	CIAF	
COc1cccc([C@@H]2CC[C@H](c3ccccc3)O2)c1	1857760818	VQVATVPHIAZNKH-SJORKVTESA-N	254.329	4.288	0	1	CIAF	
CC1=CN2[CH]C=CC(C)=C2N1Cc1ccc(Cl)cc1	2356812825	GMXQPKOTDQUGAH-UHFFFAOYSA-N	271.771	4.282	0	1	CIAF	
COc1c(N)cc(/C=C\c2ccc3ccccc3c2)cc1N	28115777	DUSCRKODPGAANJ-SREVYHEPSA-N	290.366	4.183	0	1	CIAF	
C[C@@H]1N=CN(Nc2cccc(Cl)c2)[C@H]1c1ccccc1	29329969	YVAWUAIHHVDTNM-BLLLJJGKSA-N	285.778	4.141	0	1	CIAF	
CC(C)=CCN1c2ccccc2[C@]2(CC=C(C)C)CCN[C@@H]12	38329144	TWRZIFGLJFJQJK-PMACEKPBSA-N	296.458	4.386	0	1	CIAF	in-vivo
CC(C)=CCC/C(C)=C/C1=NO[C@@H](c2ccco2)O1	72114863	UMZKHIFBOTYYTR-PABFRNLHSA-N	261.321	4.331	0	1	CIAF	
CN1Cc2ccccc2[C@@H](c2ccc(Cl)c(F)c2)C1	95560360	FZJAPDJONFNIEV-CQSZACIVSA-N	275.754	4.056	0	1	CIAF	
CN(C)c1ccccc1/C=C/c1c(F)cccc1F	95571865	QXTVXQHHDGICCP-ZHACJKMWSA-N	259.299	4.201	0	1	CIAF	
CC(C)[C@@H](O)c1ccc2cc(OCC(F)(F)F)ccc2c1	203910905	KAJOKEZYYKICFN-OAHLLOKOSA-N	298.304	4.470	0	1	CIAF	
c1ccc2c(c1)ncc1[nH]c(-c3cc4c(s3)CCC4)nc12	328561463	GPBHITMIMRAMRX-UHFFFAOYSA-N	291.379	4.328	0	1	CIAF	
Fc1cc2nc([C@@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c2cc1F	586886010	YOJGEKMLMGNKBD-IJZKUYQOSA-N	288.341	4.309	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cccc(C(F)(F)F)c2[nH]1	586893421	XOAJYFMVGWNZCC-RNCFNFMXSA-N	268.282	4.485	0	1	CIAF	
CCOCc1ccc(-c2nc3c(C)cc(Cl)cc3[nH]2)o1	586903629	RMIINXATBKJDMJ-UHFFFAOYSA-N	290.750	4.321	0	1	CIAF	
Oc1ccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2c1	587023345	JDWLDAJYFTZPFG-UHFFFAOYSA-N	293.351	4.059	0	1	CIAF	
O=C1C[C@@]2(CCC[C@H]2C2CC2)Oc2c1ccc1c2CCCC1	587520684	AJJYBCIXXIBDFU-FXAWDEMLSA-N	296.410	4.480	0	1	CIAF	
CCn1cc(-c2[nH]c3cc(Cl)c(F)cc3c2C)cn1	587631927	MLDBRBCCASZCKU-UHFFFAOYSA-N	277.730	4.152	0	1	CIAF	
c1cc2cc([C@H]3COC4(CCCCC4)O3)ncc2s1	1857546036	PIUKXEZOPHRQKS-CYBMUJFWSA-N	275.373	4.045	0	1	CIAF	
Cc1cccc(-c2cc3cc(CCC(=O)O)ccc3[nH]2)c1	1857629449	PVQBQICKPMWELZ-UHFFFAOYSA-N	279.339	4.161	0	1	CIAF	
CCCC[C@@H](CC)COC(=O)C=Cc1ccccc1	2356404480	OUCGLXKNITVPJS-OAHLLOKOSA-N	260.377	4.459	0	1	CIAF	
CC=C(C)C(=O)O[C@@H](C)c1cc(OC)c2occc2c1	2356586472	BAJZDZUGFPXPEC-NSHDSACASA-N	274.316	4.012	0	1	CIAF	
Fc1cccc([C@@H]2SCC3=Nc4ccccc4CN32)c1	6003073	SHMDLNZTNRUVLL-INIZCTEOSA-N	284.359	4.117	0	1	CIAF	
COc1cc2c(c(-c3ccccc3)c1)C(C)(C)[C@@H](C)O2	13480715	ANFRDTPJAZBUTA-GFCCVEGCSA-N	268.356	4.421	0	1	CIAF	
CCCN(C)CCCOc1ccccc1C1CCCC1	13776474	RLSYLPDNQBLNLB-UHFFFAOYSA-N	275.436	4.455	0	1	CIAF	
CC1=CC(=O)O[C@H](/C=C/c2ccc(Cl)cc2Cl)C1	27106741	KODCLXQJFIFQDO-OGOUPESXSA-N	283.154	4.268	0	1	CIAF	
O=C(O)Cc1cc(Cl)ccc1Oc1cccc(Cl)c1	28766311	RSEHKKFOVZALCM-UHFFFAOYSA-N	297.137	4.413	0	1	CIAF	
CC(C)[C@@H](c1ccc(Cl)cc1)[C@H]1CCCCN1	35090392	SSUIQPFKMQJHGV-CABCVRRESA-N	251.801	4.222	0	1	CIAF	in-vitro
COc1cc(/C=C/Oc2cccc(C)c2)cc(OC)c1	40957212	KXRASTFOLGEYIU-BQYQJAHWSA-N	270.328	4.062	0	1	CIAF	
Cc1cccc(C(=O)c2nccc3c2[nH]c2ccccc23)c1	66066536	KPSUVOLGQUFPHH-UHFFFAOYSA-N	286.334	4.256	0	1	CIAF	
N[C@H]1Cc2ccccc2N(c2ccc(Cl)c(Cl)c2)C1	66101532	RAQYAPJFZWPJNL-NSHDSACASA-N	293.197	4.015	0	1	CIAF	
COc1cc2c(cc1O)C[C@@H](C)[C@@H](C)[C@@H]2c1ccc(O)cc1	86008835	YGMAYKTZRDRKMW-HNYWDRBLSA-N	298.382	4.067	0	1	CIAF	
Clc1ccc2nc(-c3cccnc3)n(C3CC3)c2c1	199457058	WJTVYTACNCPTPQ-UHFFFAOYSA-N	269.735	4.087	0	1	CIAF	
Cc1c2nc3ccccc3c-2ccn1Cc1ccccc1	377819900	QEUXOJRYMLZRGD-UHFFFAOYSA-N	272.351	4.498	0	1	CIAF	
Fc1cc(Cl)cc2nc(-c3occ4c3CCC4)[nH]c12	586904798	BMKYPCVYIYCZDA-UHFFFAOYSA-N	276.698	4.104	0	1	CIAF	
Cc1ccc2nc([C@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1	587151783	IUJFPKNKMNFSAZ-NEPJUHHUSA-N	284.309	4.421	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2cc(Cl)ncc2[nH]1	587956010	XXEHWCJJYFWJQI-UHFFFAOYSA-N	285.778	4.246	0	1	CIAF	
C[C]1N(C)c2ccccc2N1Cc1cc(C)cc(C)c1	2356867252	VVSXIZYGOLLEPF-UHFFFAOYSA-N	265.380	4.269	0	1	CIAF	
COc1ccc(-c2cc3cc(F)ccc3[nH]2)cc1F	1518234	UXQIYPPOVXBDKF-UHFFFAOYSA-N	259.255	4.122	0	1	CIAF	
CCCCCCC1=Cc2ccccc2C2=NCCCN12	13555232	JJALCVIFELGNPO-UHFFFAOYSA-N	268.404	4.464	0	1	CIAF	
CN1CCC(CCc2cccc3ccccc23)CC1	27899274	YGXDAEXAQIYZEE-UHFFFAOYSA-N	253.389	4.114	0	1	CIAF	
C/C(=C\CN(C)C)c1ccc(-c2ccccc2)cc1	28642432	YDOCJRPTQJEZSI-FYWRMAATSA-N	251.373	4.319	0	1	CIAF	
COc1c(C2=NO[C@@H](c3ccccc3)C2)ccc2occc12	40565027	USHIACGOJWXTMQ-QGZVFWFLSA-N	293.322	4.307	0	1	CIAF	
Cc1cc2c3c(cc(C)n2-c2ccccc2)cc(=O)cc3o1	45392356	XSODNJMRYZHHNP-UHFFFAOYSA-N	289.334	4.354	0	1	CIAF	
C=Cc1c2c(nc3cc(O)ccc13)N1CCC[C@](CC)(C2)C1	238730850	YBAHOZZVIXBKFO-LJQANCHMSA-N	294.398	4.136	0	1	CIAF	
Cc1ccc2ccccc2c1-c1nc2ccc(CO)cc2[nH]1	586883770	NNNFKABHRZLBAD-UHFFFAOYSA-N	288.350	4.184	0	1	CIAF	
Cc1cc2[nH]c(-c3ccc(OC(F)F)cc3)nc2cc1F	587130967	UEWBSNOLOHIPSU-UHFFFAOYSA-N	292.260	4.279	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3cc(S)ccc3F)nc2c1	587141700	UQJUAAATUIFRCK-UHFFFAOYSA-N	276.311	4.105	0	1	CIAF	
Fc1cccc(-c2[nH]c3cccc(F)c3c2-n2ccnc2)c1	587634554	JVXDFYGPKXYTAW-UHFFFAOYSA-N	295.292	4.299	0	1	CIAF	
Cc1c(-c2cccc(Cl)c2)[nH]c2c(C(=O)O)cccc12	587637556	CRXIIIBYEZTACE-UHFFFAOYSA-N	285.730	4.495	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2cccnc2[nH]1	587952717	WAQOUXHQMDWTTR-BZPMIXESSA-N	273.380	4.004	0	1	CIAF	
CO[C@H](C)c1oc2c(C)c3oc(=O)cc(C)c3cc2c1C	1026737	JFSRDKGQQWQUPR-LLVKDONJSA-N	286.327	4.172	0	3	CIAF	
C[C@]1(c2ccccc2)C[C@H]2C[C@@H](c3ccccc3)N1O2	13137032	OHDUOGAHBVEMMM-FGTMMUONSA-N	265.356	4.053	0	3	CIAF	
CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](C)CN(C)[C@@H]1C2	13794025	PYADPTKCAPJHCH-MZMPZRCHSA-N	282.431	4.202	0	1	CIAF	
O=C(O)Cc1cccc2ccc(-c3ccccc3)cc12	39212940	CLBBVKLWUWJUCO-UHFFFAOYSA-N	262.308	4.134	0	1	CIAF	
Cc1ccc(C)c2nc(-c3ccc4c(c3)OCO4)ccc12	40872581	IULMDJIMAMHKJV-UHFFFAOYSA-N	277.323	4.247	0	1	CIAF	
COc1cc(/C=C\c2ccc3cc[nH]c3c2)cc(OC)c1	40950737	DCHRFESROXHHKC-ARJAWSKDSA-N	279.339	4.356	0	1	CIAF	
CC1(C)C=C(c2ccncc2)c2cc(Cl)ccc2O1	45193424	OIDPEUUARNKRJZ-UHFFFAOYSA-N	271.747	4.338	0	1	CIAF	
Fc1cccc(Oc2ccccc2C2CCNCC2)c1	45318966	WLJMFBUPVRQPDQ-UHFFFAOYSA-N	271.335	4.085	0	1	CIAF	in-vivo
C[C@H](CO)[C@@H]1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@H]13	59778695	NEAZCCULCHXYSI-ZVZLPEGASA-N	264.453	4.494	0	1	CIAF	in-vitro
COC(=O)c1sc(-c2ccc(Cl)cc2)nc1C(C)C	71317263	HJDUAZMGZKMXGR-UHFFFAOYSA-N	295.791	4.374	0	1	CIAF	
CC1=C[C@H]2Cc3nc4cc(Cl)ccc4c(N)c3[C@H](C1)C2	100380747	UKCBMHDZLYYTMI-GHMZBOCLSA-N	284.790	4.466	0	1	CIAF	in-vivo
Fc1ccc2c(c1)[C@@H]1[C@@H]3CCCCN3[C@@H]2[C@H]2CCC[C@H]21	253634423	NIHCLZDTSYUNDM-LTCQIXDTSA-N	271.379	4.248	0	1	CIAF	
COc1cc2nc(-c3ccoc3C3CC3)[nH]c2cc1C	586902288	XXAYYADKZFMYDP-UHFFFAOYSA-N	268.316	4.017	0	1	CIAF	
c1ccc2cc3[nH]c(-c4occ5c4CCC5)nc3cc2c1	586905044	FZVHEWISLVMFKU-UHFFFAOYSA-N	274.323	4.465	0	1	CIAF	
c1cc2c3c(cc(-c4ccc(-n5ccnc5)cc4)nc3c1)CC2	587211755	VNUJYOIRZXLUEQ-UHFFFAOYSA-N	297.361	4.186	0	1	CIAF	
CC(C)[C@H]1CCCc2nc3cccc4c3c(c2C1)CC4	587214709	DLPNTUHKBCVODY-AWEZNQCLSA-N	265.400	4.484	0	1	CIAF	
CC1(C)CCC(Cc2nc3cccc(F)c3[nH]2)CC1	587963737	RUHDMUAOYCEUIS-UHFFFAOYSA-N	260.356	4.461	0	1	CIAF	
CC1(C)CCC(Cc2nc3cncc(Cl)c3[nH]2)CC1	587963980	XEPRFCNFXJSKEU-UHFFFAOYSA-N	277.799	4.370	0	1	CIAF	
NC(=O)c1ccc(Nc2ccccc2-c2ccccc2)cc1	1173817202	MFLHKPHAPHLUHI-UHFFFAOYSA-N	288.350	4.196	0	1	CIAF	
CCC[C@H](O)c1cc(C)ccc1C=CCCCC(=O)O	2356794585	HZRMPIOOEQIYQS-INIZCTEOSA-N	276.376	4.097	0	1	CIAF	
CC(C)(C)Nc1c(-c2cccs2)nc2ccccn12	416280	ORDKAKDRMJQWGP-UHFFFAOYSA-N	271.389	4.273	0	3	CIAF	
CCc1ccc([C@@H](O)c2nc(-c3ccccc3C)c[nH]2)cc1	61902199	UJZWQKMPJKAPAC-GOSISDBHSA-N	292.382	4.029	0	3	CIAF	
Cc1ccc(O[C@@H](c2ccc(F)cc2)[C@@H]2CCCNC2)cc1	13530732	APDAFEORIXULGY-APWZRJJASA-N	299.389	4.254	0	1	CIAF	
COc1cccc2c1CCC[C@H]2CCCN1CCCCC1	13759837	OECXRJKGMSAVLR-INIZCTEOSA-N	287.447	4.381	0	1	CIAF	
C=C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@H]12	26739150	RBAGUTHIQQDDMW-ORZNMBHWSA-N	298.426	4.254	0	1	CIAF	
Cc1cnc(C(=O)CCCCCCc2ccccc2)o1	34803670	PBGYMEUYJWSKDY-UHFFFAOYSA-N	271.360	4.359	0	1	CIAF	in-vivo
COc1cc(/C=C\c2ccc3c(ccn3C)c2)cc(OC)c1	40974766	NFMOFRZUFAIFPL-PLNGDYQASA-N	293.366	4.366	0	1	CIAF	
COc1ccc2c(-c3ccccc3)cc(C(=O)O)cc2c1	71317861	SEFNGLMUROBBLU-UHFFFAOYSA-N	278.307	4.214	0	1	CIAF	
COc1c(-c2cc(-c3ccccc3)[nH]n2)ccc2occc12	103275663	QPOJQGSZKLEROG-UHFFFAOYSA-N	290.322	4.499	0	1	CIAF	
Fc1cccc(F)c1C1=N[C@H](c2ccccc2)CS1	103287801	NEJFHTRLHFADQX-ZDUSSCGKSA-N	275.323	4.200	0	1	CIAF	
CC(C)c1cc2c(cc1O)[C@@H]1C[C@H](O)CC(C)(C)[C@H]1CC2	238764253	AJSGWTLZEUBGFV-JQFCIGGWSA-N	288.431	4.343	0	1	CIAF	
CC(C)(C)c1cccc2nc([C@@H]3CCCC(=O)CC3)[nH]c12	586884432	IAPRNOQBEORMMX-GFCCVEGCSA-N	284.403	4.477	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2cccc(Br)c2[nH]1	586888900	KARWLFCQYAKQMC-ISVAXAHUSA-N	279.181	4.229	0	1	CIAF	
Cc1cnc2[nH]c([C@H](C)SCc3ccccc3)nc2c1	586963175	XXFKRLAAPXJJQI-LBPRGKRZSA-N	283.400	4.261	0	1	CIAF	
Cc1ccc2nc(-c3ccc(O)cc3Cl)[nH]c2c1C	587053972	JRKRRSMAMDEWJQ-UHFFFAOYSA-N	272.735	4.206	0	1	CIAF	
Cc1c(F)cc(-c2nc3cnc4ccccc4c3[nH]2)cc1F	587132956	MOFBWWYVFUKTIK-UHFFFAOYSA-N	295.292	4.365	0	1	CIAF	
O=C(c1ccccc1)[C@@H]1CCc2c1nc1cccc3c1c2CC3	587213674	MCDMBCHNFCKNPE-QGZVFWFLSA-N	299.373	4.246	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H]1CCCC(C)(C)C1)O2	587406710	ULHJSDGNZSTMIV-WBMJQRKESA-N	287.403	4.127	0	1	CIAF	
O=C(C1CCCCC1)n1nc2cc1Oc1ccc(F)cc1-2	587876138	ZRLGODYZFFPQMX-UHFFFAOYSA-N	286.306	4.015	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2cc3cn[nH]c3cc2[nH]1	587955573	QHSMJLYSWDTWQF-UHFFFAOYSA-N	290.370	4.074	0	1	CIAF	
Clc1ccc(-n2cncc2-c2ccccc2)cc1	1772653947	KXMOTOSPFQHYDW-UHFFFAOYSA-N	254.720	4.193	0	1	CIAF	
CC(=CCCC(C)=CC(=O)O)CCC=C(C)CCC(=O)O	2356853817	RJKAXYAKLYOYFP-UHFFFAOYSA-N	294.391	4.335	0	1	CIAF	
CC(C)c1cc(CO)cc(Cl)c1-c1ccc(O)cc1	22584	LDRAUMJMAPWHOO-UHFFFAOYSA-N	276.763	4.328	0	1	CIAF	
CC[C@H]1CN2CCSc3c([nH]c4ccccc34)[C@]2(C)C1	491358	OUBVLROWASLLMT-PXAZEXFGSA-N	286.444	4.221	0	1	CIAF	biogenic
C/C=C/c1ccc(Oc2ccc(O)cc2)c([C@@H](C)CO)c1	14687697	IGFDQFOKFLCXFX-OOPCZODUSA-N	284.355	4.313	0	1	CIAF	
O=C1Nc2ccc(Cl)c(Cl)c2C2(CCCCC2)N1	28371598	YOFBPWLZUSVPHX-UHFFFAOYSA-N	285.174	4.288	0	1	CIAF	
NC[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1c1ccc(Cl)c(Cl)c1	100822666	MQWKAWWKBPNHLR-FIRSBJHFSA-N	270.203	4.082	0	1	CIAF	
Clc1nc(-c2nc3ccccc3[nH]2)cc2ccccc12	587085946	PMCLFFOTZZSXBP-UHFFFAOYSA-N	279.730	4.432	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3ccc(Cl)nc3[nH]2)c1	587162726	YNPWQWKCZYLSBA-QWRGUYRKSA-N	287.725	4.022	0	1	CIAF	
Cc1c(F)ccc2nc(-c3cc(N)cc4ccccc34)[nH]c12	587251276	AVQBDFIRDHCBTK-UHFFFAOYSA-N	291.329	4.413	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H]3CCCC[C@@H]3C1)O2	587410313	ZXGVNEIPSIBSOE-PJIJBLCYSA-N	299.414	4.272	0	1	CIAF	
COc1cc2nc(COc3cccc(C)c3C)[nH]c2cc1C	587564799	YDUUJDBDCWHJKT-UHFFFAOYSA-N	296.370	4.076	0	1	CIAF	
CC[C@@H](C)c1nc2cc(C)cc(Br)c2[nH]1	587955637	KFAWFERYCDUHCH-MRVPVSSYSA-N	267.170	4.147	0	1	CIAF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2cc(Cl)c(Cl)cc2[nH]1	587961942	HIMYLKPAKTYSGI-SFYZADRCSA-N	297.185	4.027	0	1	CIAF	
FC(F)(F)c1ccccc1-c1cncnc1-c1ccco1	653895035	UXODPWXTYUSVSG-UHFFFAOYSA-N	290.244	4.422	0	1	CIAF	
CC[C@@]12CCCN(CC[C@@H]3c4ccccc4N[C@@H]3CC1)C2	2356604199	RJEPJJKXEUNHIR-BHIYHBOVSA-N	284.447	4.240	0	1	CIAF	
Cc1ccc2nc(-c3ccco3)c(Cc3ccccc3)n2c1	72138606	YDQFBEYOHOITID-UHFFFAOYSA-N	288.350	4.494	0	3	CIAF	
CCCCCC(CCCCC)Sc1nn[nH]c1C(=O)O	3606270	GROSWUGUHPUYIU-UHFFFAOYSA-N	299.440	4.124	0	1	CIAF	in-vivo
Cc1[nH]c2ncnc(Oc3cccc(Cl)c3)c2c1C	13756353	HVDALGYOLPTPBQ-UHFFFAOYSA-N	273.723	4.020	0	1	CIAF	
Cc1cccc([C@H]2c3ccccc3[C@H]3NCCC[C@H]32)c1	27442811	QQBFCZHBIGXDMY-GBESFXJTSA-N	263.384	4.181	0	1	CIAF	
CCN1CCC2=C(C1)[C@@H](c1ccccc1)c1ccccc12	28262634	LYQPVRDVUUWPCK-FQEVSTJZSA-N	275.395	4.311	0	1	CIAF	
COC(=O)C1=C(c2ccc(C(C)(C)C)cc2)CCCC1	28714372	ARUHQVGRDPJNBG-UHFFFAOYSA-N	272.388	4.485	0	1	CIAF	
Cc1ccc2ccc(-c3cccc(Cl)c3)nc2n1	28826045	LLSDDUWUZVPZOE-UHFFFAOYSA-N	254.720	4.259	0	1	CIAF	in-vivo
C[C@H]1[C@@H](c2ccccc2)c2ccccc2[C@@H]2CCCN21	29233503	WJSWOBYYVUFOGF-JVPBZIDWSA-N	263.384	4.358	0	1	CIAF	
OCCCc1c(-c2ccccc2)sc2ccccc12	66123250	BEFBNRQHUWFOKM-UHFFFAOYSA-N	268.381	4.493	0	1	CIAF	
Fc1ccc(C2=NO[C@@H]3CCCC[C@H]23)c(C(F)(F)F)c1	95574297	IRCHMBHSSBPTQR-CMPLNLGQSA-N	287.256	4.138	0	1	CIAF	
CCCCCCOCCCCCCCCC(=O)O	96907386	FWPBSFXTRWSMSN-UHFFFAOYSA-N	258.402	4.399	0	1	CIAF	
CC(=O)Oc1ccc(/C=C/c2cc(C)cc(C)c2)cc1	114447737	YZEVJTVZNCLHDG-SNAWJCMRSA-N	266.340	4.399	0	1	CIAF	
Cc1cccc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c12	587169567	ZLAXYIYLUSHVED-LLVKDONJSA-N	270.307	4.150	0	1	CIAF	
CCc1nc2cccc3c2c(c1C)-c1ccccc1C3=O	587205787	FMHXWVONWKTWRB-UHFFFAOYSA-N	273.335	4.317	0	1	CIAF	
C[C@@H]1Cc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O	587206297	CEHJXCHHFCSBEW-NSHDSACASA-N	285.346	4.181	0	1	CIAF	
Cc1ccc2nc(-c3cc(N)cc4ccccc34)[nH]c2c1	587251662	KLKVKKGAOMQPTJ-UHFFFAOYSA-N	273.339	4.274	0	1	CIAF	
Cc1cc(C)n(-c2c(C)[nH]c3ccc(F)c(Cl)c23)n1	587632303	SZZWCVUZRNQELO-UHFFFAOYSA-N	277.730	4.071	0	1	CIAF	
c1ccc(Oc2ccc3nc(CC4CC4)[nH]c3c2)cc1	587960308	YYRJVEFJRXWPIA-UHFFFAOYSA-N	264.328	4.308	0	1	CIAF	
CCCOc1cc(O)cc(/C=C/c2ccccc2)c1	1857636152	XSBHLCBDXUBBKC-CMDGGOBGSA-N	254.329	4.351	0	1	CIAF	
Cc1cc(Nc2c(N)oc3cnccc23)ccc1Cl	1857766498	XMVLUDJEPRQDRU-UHFFFAOYSA-N	273.723	4.115	0	1	CIAF	
CCC=CCC=CCC1=C2NC(=N)N[C@@H]3CC[C@H](C[C@@H]1C)[C@H]23	2356524546	JFBLVWHZZBLOBI-ABFRBSLYSA-N	299.462	4.105	0	1	CIAF	
CC[C@H](c1ccccc1)c1c(OC)c2ccccc2oc1=O	13809280	KPEHKYBVRDXSBF-CQSZACIVSA-N	294.350	4.344	0	1	CIAF	
Clc1cccc2c1CN[C@H](c1ccccc1)c1cccn1-2	28462174	SZSHOPAHUIMFPA-GOSISDBHSA-N	294.785	4.323	0	1	CIAF	
O=c1oc(-c2ccc(Cl)cc2)cc2ccccc12	39472960	ZKPBBLXVNMNGSK-UHFFFAOYSA-N	256.688	4.113	0	1	CIAF	
Cc1ccc(-c2nnc(SCc3ccccc3)o2)c(O)c1	73200166	VLLLMNKBBRVQHY-UHFFFAOYSA-N	298.367	4.043	0	1	CIAF	
C[C@H]1[C@H](C(C)(C)O)CC[C@@]1(C)/C=C/c1ccc(O)cc1	82153079	LCKVCMDFSAGHIF-ZVFPPVFLSA-N	274.404	4.229	0	1	CIAF	
CC[C@@H](C)Nc1cc(-c2ccc(C(C)C)cc2)ncn1	82160564	BVYXZNXAXPPYKY-CYBMUJFWSA-N	269.392	4.477	0	1	CIAF	
Cc1ccccc1Oc1cccc(Cn2ccnc2)c1	95583767	NABBLEIBAMRJJB-UHFFFAOYSA-N	264.328	4.032	0	1	CIAF	
COc1cc2c(cc1O)[C@H](c1ccc(O)cc1)[C@@H](C)C(C)=C2	238770990	LEXYVOQPVWJBKE-BUXKBTBVSA-N	296.366	4.291	0	1	CIAF	
CCc1ccc2nc(CCCCc3cccc(O)c3)[nH]c2c1	586896779	XXHFYLYYDZOFAK-UHFFFAOYSA-N	294.398	4.396	0	1	CIAF	
CSCC(C)(C)c1nc2ccc(C(F)(F)F)cc2[nH]1	586968465	DVYOAOIVVYIITB-UHFFFAOYSA-N	288.338	4.222	0	1	CIAF	
Fc1c(F)c(-c2nc3ccccc3[nH]2)c(F)c(F)c1S	587134556	MVAJIDBAFINLQF-UHFFFAOYSA-N	298.264	4.075	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3ccc(Cl)nc3F)nc2c1	587177350	FLEGIAQGRJHAAB-UHFFFAOYSA-N	275.714	4.034	0	1	CIAF	
C(=C\c1cccc2ccccc12)\c1nc2cnccc2[nH]1	587969386	RVPJYLPXXGJAHN-HJWRWDBZSA-N	271.323	4.282	0	1	CIAF	
Oc1ccc(-c2nc3ccccc3c3cc[nH]c23)cc1	2356806345	VRXOCGYICDZKQS-UHFFFAOYSA-N	260.296	4.089	0	1	CIAF	
C/C=C(/C)C(=O)O[C@@H](C)c1cc(OC)c2occc2c1	14451188	BAJZDZUGFPXPEC-VQNWOSHQSA-N	274.316	4.012	0	1	CIAF	
CC(C)c1ccc2c(c1)C(=O)C[C@@H]1[C@]2(C)CCC[C@@]1(C)O	14492741	PTQFIYQNKVSVGM-GUDVDZBRSA-N	286.415	4.205	0	1	CIAF	
C[C@H](C(=O)O)c1cccc(C[C@@H](C)c2ccccc2)c1	28711061	CYBCYXADPNRILW-KGLIPLIRSA-N	268.356	4.221	0	1	CIAF	
CC1(C)C=Cc2cc(C(=O)c3ccccc3)ccc2O1	28873270	SRJSZUCPXFCGAL-UHFFFAOYSA-N	264.324	4.102	0	1	CIAF	
C[C@H](CN1CCCCC1)C(=O)c1ccc(C(F)(F)F)cc1	34609942	ABRRJYXNQVKUGA-GFCCVEGCSA-N	299.336	4.010	0	1	CIAF	
Cc1cccc(N2CC[C@@](C)(c3ccccc3)OC2=O)c1	72116801	YPCOLEPFZYAVIO-SFHVURJKSA-N	281.355	4.257	0	1	CIAF	
O=c1c2cccc(Cl)c2sn1-c1ccc(Cl)cc1	72177719	PTFUELLOCPHHCQ-UHFFFAOYSA-N	296.178	4.359	0	1	CIAF	
Fc1ccccc1-c1[nH]ccc2c3ccccc3nc1-2	100761520	USRNIEZRDZJYJE-UHFFFAOYSA-N	262.287	4.474	0	1	CIAF	
CCCCCCN1C(=O)CSc2cccc(Cl)c21	103213427	VZSJXZIRQPPOKO-UHFFFAOYSA-N	283.824	4.359	0	1	CIAF	
C[C@H]1CC=C(C(=O)O)[C@](C)(c2cccc(C(F)(F)F)c2)C1	142528579	FDKHANJMOWDFKM-BONVTDFDSA-N	298.304	4.404	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3ccc(O)cc3Cl)nc2c1	587055174	UHOWZTYFNVIQEL-UHFFFAOYSA-N	272.735	4.206	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc([C@@H]3C[C@H]3C)o1)O2	587410918	HHXDRLRTPBPDHD-CZIZLABSSA-N	297.354	4.000	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@H]2c1ncc(C(C)C)s1	963016135	XNXVDGLGWAAFJK-CYBMUJFWSA-N	292.473	4.180	0	1	CIAF	
CCCN1[C@H](C)Cc2ccccc2[C@]12C[C@H]1CC[C@H]2C1	963242891	QNYDIQWGEGZMTO-WXSAJPJJSA-N	269.432	4.359	0	1	CIAF	
Cc1ccc2oc(=S)n(Cc3ccc(F)cc3)c2c1	1772625501	SVWFELSSADCNEE-UHFFFAOYSA-N	273.332	4.460	0	1	CIAF	
CC=CC=CC=CCCC=CC=CC(=O)NC(C)C	2356642652	PSKIOIDCXFHNJA-UHFFFAOYSA-N	259.393	4.092	0	1	CIAF	
COc1cc(OC)cc([C@H](C)c2ccc(C)cc2)c1	205718290	BGRDUADGQNGRSB-CYBMUJFWSA-N	256.345	4.164	0	3	CIAF	
CCc1c(-c2ccc(O)cc2)c2ccc3c(O)ccc1n32	26468964	IOHWQOBDRDHMNK-UHFFFAOYSA-N	277.323	4.171	0	1	CIAF	
CNC1CCC2(CC1)O[C@H](c1ccccc1)c1ccccc12	27705125	MNOALQPMPXJQJD-NQKNOSNGSA-N	293.410	4.164	0	1	CIAF	
C[C@H](c1ccc(O)cc1F)[C@H](C)c1ccc(O)cc1F	27896272	MOCYAUILSPLTEP-UWVGGRQHSA-N	278.298	4.283	0	1	CIAF	
CC(=O)Nc1cc(/C=C/c2ccccc2)nc2ccccc12	37631752	XBEQTQMKQDPPGK-VAWYXSNFSA-N	288.350	4.364	0	1	CIAF	
CC[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CCC1	169342259	RGEJPJYQUFCBHM-SXLOBPIMSA-N	299.458	4.107	0	1	CIAF	
CC1(C)[C@@H]2C[C@@H](SCc3ccccc3)[C@@](C)(O)C[C@H]21	299815992	NEDQAGMACUPKPI-ANQUJSFKSA-N	276.445	4.105	0	1	CIAF	
CC(C)COc1ccccc1[C@H]1CC(=O)c2ccccc2O1	299871041	XQNVLJCZHBIVFA-LJQANCHMSA-N	296.366	4.428	0	1	CIAF	
Clc1cncc2nc(CCc3cc4ccccc4o3)[nH]c12	586903268	HOVBXEGNMIVRCW-UHFFFAOYSA-N	297.745	4.143	0	1	CIAF	
FC(F)(F)c1ccccc1Cc1nc2ccccc2[nH]1	587107809	MFEHRTYOVINQGF-UHFFFAOYSA-N	276.261	4.173	0	1	CIAF	
C[C@H](Oc1ccccc1O)c1cc2c3c(cccc3n1)CC2	587211692	JEACSRASKFRBCZ-LBPRGKRZSA-N	291.350	4.179	0	1	CIAF	
Cc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1O	587216183	VNCPBIFPOWFTJV-UHFFFAOYSA-N	261.324	4.014	0	1	CIAF	
CC(C)=CCC/C(C)=C\CC[C@]1(C)OC(=O)[C@H]2C[C@H]21	5541761	OFZWRXHQZSEPAU-WBBSXCCJSA-N	262.393	4.411	0	1	CIAF	
COc1cccc2c1CCC[C@@H]2CCCN1CCCCC1	13759836	OECXRJKGMSAVLR-MRXNPFEDSA-N	287.447	4.381	0	1	CIAF	
O=C(O)CC/C=C\C[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1c1cccnc1	13822084	WDQMLODRNDPFTE-PDOMNKAMSA-N	285.387	4.022	0	1	CIAF	
C[C@@H]1[C@@H](c2ccc(O)cc2)c2cc(O)ccc2C[C@H]1C	29056097	SFHVHQMPRGEUDC-SOZUMNATSA-N	268.356	4.058	0	1	CIAF	biogenic,in-vitro
COc1ccc2[nH]cc(-c3ccccc3C(C)=O)c2c1	45290241	IDGGDCGWTXKFAI-UHFFFAOYSA-N	265.312	4.046	0	1	CIAF	
CN(C)[C@H]1CC[C@@H](c2c[nH]c3c(Cl)cccc23)C1	64448964	PDSOEIDGYRDWNS-MNOVXSKESA-N	262.784	4.019	0	1	CIAF	
COc1cccc(/C=C/c2c[nH]c3cc(F)ccc23)c1	72106845	MYJRHNOGJGLUCL-AATRIKPKSA-N	267.303	4.486	0	1	CIAF	
Clc1ccccc1NCc1nc2cccc(Cl)c2[nH]1	587060484	NOVWLVKYWNRTJY-UHFFFAOYSA-N	292.169	4.482	0	1	CIAF	
FC(F)(F)c1cccc(-c2nc3cncc(Cl)c3[nH]2)c1	587114387	ZXNDXOGPSBTPLN-UHFFFAOYSA-N	297.667	4.297	0	1	CIAF	
CSc1ccc2nc(/C=C/c3ccc(N)cc3)[nH]c2c1	587252503	YBWLIOLLGDJLGV-RUDMXATFSA-N	281.384	4.037	0	1	CIAF	
COc1cc2c3c(c1)O[C@@](C)(CCCC(C)C)[C@@H](C2)C3=O	587441618	HVQSGGNOVQSYGO-KSSFIOAISA-N	288.387	4.028	0	1	CIAF	
C[C@@H]1CC[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587522216	FLCFEXPRKSSXJR-KZULUSFZSA-N	270.372	4.089	0	1	CIAF	
c1csc(-c2cn3c(-c4ccsc4)cnc3cn2)c1	653768975	RQIJUPJJTZXZCP-UHFFFAOYSA-N	283.381	4.186	0	1	CIAF	
COc1cc2c(cc1Oc1ccccc1)CCN1CCC[C@H]21	1772604158	JEYLZZRJXDIHSN-QGZVFWFLSA-N	295.382	4.181	0	1	CIAF	
CC=CC=CC=CCCC=CC=CC(=O)N[C@H](C)CC	2356725662	JUGNCEQNFAJJKT-QGZVFWFLSA-N	273.420	4.482	0	1	CIAF	
CC[C@]12CCCn3ccc(c31)-c1ccccc1NC(=O)CC2	5955119	VLQAFTDOIRUYSZ-LJQANCHMSA-N	294.398	4.329	0	1	CIAF	endogenous,in-man
COc1cc(Nc2ncc(-c3ccccc3)o2)cc(OC)c1	13611280	RKNRDRPDYXCRPG-UHFFFAOYSA-N	296.326	4.102	0	1	CIAF	
CCCN(C(C)C)[C@@H]1CCc2cccc(OC)c2[C@@H]1C	13740170	TUOJMXQKHHHIMU-GDBMZVCRSA-N	275.436	4.234	0	1	CIAF	
CCCN1Cc2ccccc2[C@@]12CCc1ccccc12	27656477	HKQVRVKQVREPKY-IBGZPJMESA-N	263.384	4.102	0	1	CIAF	
CCCCCc1ccc(CNc2cccnc2)cc1	29052395	NUZRDXDIRTVLJL-UHFFFAOYSA-N	254.377	4.426	0	1	CIAF	
O=C(O)/C=C(/CCc1c[nH]c2ccccc12)c1ccccc1	43018753	WTTNXKXYHDXJRU-QINSGFPZSA-N	291.350	4.269	0	1	CIAF	
CCCCCCN1CCC(NCc2ccc(C)cc2)CC1	45231128	VBOOBVXPXZQJPR-UHFFFAOYSA-N	288.479	4.129	0	1	CIAF	
CN(C)CC1(c2cccc(C(F)(F)F)c2)CCCCC1	66098304	SYDXJSKTVHXBGQ-UHFFFAOYSA-N	285.353	4.469	0	1	CIAF	
CN(C)C[C@@H]1[C@@H](c2ccc3cc(O)ccc3c2)[C@@H]2CC[C@@H]1C2	100966494	TXMJJPVQXBIOQV-BEKAIBRUSA-N	295.426	4.237	0	1	CIAF	
COc1ccc([C@@H]2Nc3ccccc3[C@@H]3CCCO[C@@H]32)cc1	169323744	OPSHEGFUISGCGA-WDSOQIARSA-N	295.382	4.125	0	1	CIAF	
C/C(=C\c1nc2cc3cn[nH]c3cc2[nH]1)C1CCCCC1	587967174	IHQZNJBDONPRBY-YRNVUSSQSA-N	280.375	4.423	0	1	CIAF	
CCCC[C@H](CC)COC(=O)C=Cc1ccccc1	2356404479	OUCGLXKNITVPJS-HNNXBMFYSA-N	260.377	4.459	0	1	CIAF	
C[C@@H]1COC[C@]23CC[C@]2(O1)[C@H](C)[C@H]1CC(C)(C)C[C@@H]1C3	2356753515	FRBPVGRMDGELKN-GBALJZQLSA-N	278.436	4.033	0	1	CIAF	
CCc1ccc(C2=NCc3ccccc3-n3cccc32)cc1	1494779	DSQUZSWHTNUKDW-UHFFFAOYSA-N	286.378	4.391	0	1	CIAF	
CCc1cccc(NC(=N)N(C)c2cccc(CC)c2)c1	13733784	XOUNMBBCBFFCKF-UHFFFAOYSA-N	281.403	4.294	0	1	CIAF	
CCc1cccc(NC(=N)Nc2ccccc2Cl)c1	13776024	UGHMUJDCVHMESY-UHFFFAOYSA-N	273.767	4.361	0	1	CIAF	
COc1ccc(Cc2ccc3ccccc3c2O)cc1	27198170	QIQNXBWLJRFKQW-UHFFFAOYSA-N	264.324	4.145	0	1	CIAF	
CCCCc1ccc(Cc2c(O)n[nH]c2C(F)(F)F)cc1	27313605	WKRPEMHNODWHCP-UHFFFAOYSA-N	298.308	4.068	0	1	CIAF	
N=CN1CCC(C(c2ccccc2)c2ccccc2)CC1	27624968	WKOWVPWMBLXPNA-UHFFFAOYSA-N	278.399	4.138	0	1	CIAF	
C[C@]12CC[C@@H]3c4cccc(F)c4CC[C@H]3[C@@H]1CC[C@@H]2O	27753013	AZXHPFWLOVYBJW-YVEZLPLXSA-N	274.379	4.043	0	1	CIAF	
Clc1ccc(C2=NO[C@@H](c3ccc(Cl)cc3)O2)cc1	40420841	ODHXDVBWCQQCKV-AWEZNQCLSA-N	294.137	4.401	0	1	CIAF	
CCCCCCN1C[C@H]2C[C@]2(c2ccc(C)cc2)C1	101798959	BZDWANPQVHNFJT-QZTJIDSGSA-N	257.421	4.149	0	1	CIAF	
Cc1cc2nc(-c3ccc(O)cc3Cl)[nH]c2cc1F	587055769	XMFAUCLWSCANJB-UHFFFAOYSA-N	276.698	4.036	0	1	CIAF	
COc1ccc(OC)c(-c2cc3c4c(cccc4n2)CC3)c1	587215000	XQZYEYJOMMXLPZ-UHFFFAOYSA-N	291.350	4.018	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@H]1C1CCCC1)O2	587405167	JLJLNIWBOAPIRI-KXBFYZLASA-N	299.414	4.272	0	1	CIAF	
CC(C)=CC[C@@]1(C2CCC2)CC(=O)c2cc(C)cc(N)c2O1	587406711	UNERSDZPQZHACE-IBGZPJMESA-N	299.414	4.438	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H](C(C)(C)CC)CC2=O	587487513	FIKGCAPDXKUYHZ-HNNXBMFYSA-N	276.376	4.115	0	1	CIAF	
Cc1ccccc1CCCCCCC(=O)N1CCCC1	1857605694	GOVVDQRIGYJVNU-UHFFFAOYSA-N	273.420	4.110	0	1	CIAF	
COCCCCCC[C@H](CCC1CCCC1)C(=O)O	1911573062	RCDQWUNWVLNAQH-OAHLLOKOSA-N	270.413	4.255	0	1	CIAF	
CCCCC=CC=CC=C[C@@H]1CC[C@H](OC)[C@H](C)N1C	2356522170	YIOUPFBHICGXGU-KSZLIROESA-N	277.452	4.343	0	1	CIAF	
O=C(O)c1cc2ccccc2nc1CSc1ccccc1	5175928	NVCZIRZICYNSPM-UHFFFAOYSA-N	295.363	4.225	0	1	CIAF	
CCc1cccc(Nc2nccc(-c3ccco3)n2)c1	26654603	KWJZOLVMFROFPR-UHFFFAOYSA-N	265.316	4.043	0	1	CIAF	
CCc1ccc2[nH]cc(C(=O)CCC(C)(C)C)c(=O)c2c1	40979119	RVXVGWZSVSPOPS-UHFFFAOYSA-N	285.387	4.100	0	1	CIAF	
CCCc1ccc2c(c1O)CC[C@H](N(CCC)CCC)C2	45192208	NZCTWKJBDAZLQS-KRWDZBQOSA-N	289.463	4.324	0	1	CIAF	
Cc1cccc(N2CC[C@H](c3ccccc3)OC2=O)c1	72114867	MYYQROWSYYOFPQ-MRXNPFEDSA-N	267.328	4.083	0	1	CIAF	
CC(C)CCC[C@]1(C)CCc2cc(O)cc(O)c2O1	220732075	RRGUDTYWYMZNJD-MRXNPFEDSA-N	264.365	4.008	0	1	CIAF	
Cc1c(F)ccc2[nH]c(-c3ccc(Cl)cc3)nc12	587068563	CRYMXYXRQUOZIW-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2ccc(C)nc2[nH]1	587966718	FVRCCWDVIPLZRU-BENRWUELSA-N	255.365	4.416	0	1	CIAF	
COc1ccccc1C=Cc1ccnc2ccccc12	1857623073	TVEQIKQZPDKQKV-UHFFFAOYSA-N	261.324	4.414	0	1	CIAF	
CCCCO[P@]1(=O)CC(C)=C(Cl)[C@](C)(OC)C1	1633159	HUXGEBOFGVLCDR-SJKOYZFVSA-N	280.732	4.013	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2ccc(O)cc2C1(C)C	13583893	JRSJNRHWKUKHRM-QGZVFWFLSA-N	275.436	4.107	0	1	CIAF	
C[C@@H](C(=O)O)c1ccc(-c2ccc(Cl)cc2)c(F)c1	13672475	QTEMRDIJMXQKLR-SECBINFHSA-N	278.710	4.334	0	1	CIAF	
CCCOc1ccc(-c2cc(=O)c3ccccc3o2)cc1	26645619	JHAGUZMBVJUIGE-UHFFFAOYSA-N	280.323	4.249	0	1	CIAF	
CCC[C@@H]1[C@H](c2ccc(F)cc2)C[C@@H]2C[C@@H](F)[C@@H]1N2C	100788681	IADBQJBYXQKMJN-NQNKBUKLSA-N	279.374	4.140	0	1	CIAF	
CC1=Nc2ccccc2C[C@H](c2ccc(C)cc2)N1C	101298044	JIWRFCGFTNJZTL-GOSISDBHSA-N	264.372	4.274	0	1	CIAF	
Oc1cc(Sc2cccs2)c(O)n1-c1ccccc1	169691797	MWEKWAULZDGOQB-UHFFFAOYSA-N	289.381	4.101	0	1	CIAF	
COc1cc(-c2ccc3ccccc3c2)cc(C=O)c1O	169699586	JBYGIIVNULGDME-UHFFFAOYSA-N	278.307	4.034	0	1	CIAF	
CC12CCC(CC1)[C@]2(C)COC(=O)/C=C\c1ccccc1	238783978	IDKOYGQJQUSVTK-BEDQAYNZSA-N	284.399	4.459	0	1	CIAF	
Clc1cnc2[nH]c([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)nc2c1	586884573	RALGMKHFKAWTFH-ZZTKVPBPSA-N	287.794	4.079	0	1	CIAF	
Cc1ccc2nc(-c3ncsc3-c3ccccc3)[nH]c2n1	587027689	FYFLLZXCCVFDBI-UHFFFAOYSA-N	292.367	4.057	0	1	CIAF	
COc1ncc(F)cc1-c1nc2c(C(C)(C)C)cccc2[nH]1	587176354	PSVMOBQIMWXGCH-UHFFFAOYSA-N	299.349	4.070	0	1	CIAF	
C[C@]1(c2ccccc2)CC(=O)c2ccc3c(c2O1)CCCC3	587523305	LAQMLKAIEGGKFO-HXUWFJFHSA-N	292.378	4.446	0	1	CIAF	
C[C@@]1(c2ccoc2)CC(=O)c2ccc3c(c2O1)CCCC3	587532603	LQUQNIRCGWGPJP-SFHVURJKSA-N	282.339	4.039	0	1	CIAF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2cc(Cl)cc(Cl)c2[nH]1	587964018	YBORZDSLVWLBFF-YUMQZZPRSA-N	297.185	4.027	0	1	CIAF	
CC(=O)O[C@@H]1C2=C(C)CC[C@@]23[C@@H](C)CC[C@H]1C3(C)C	2356558714	JQFQGVTYFRYCHV-MAQMMGONSA-N	262.393	4.101	0	1	CIAF	
Fc1ccc(CN2[CH]C=CC(Cc3ccccc3)=C2)cc1	2356872674	PYIBSYUNPPBETP-UHFFFAOYSA-N	278.350	4.486	0	1	CIAF	
Cc1ccc(-c2nc3ncccn3c2NC2CCCCC2)o1	428766	BLCZKTYVLGECAW-UHFFFAOYSA-N	296.374	4.042	0	3	CIAF	
CCC(=O)[C@H]1[C@@H](c2ccc(C(C)C)cc2)C[C@@H]2CC[C@H]1N2	3952727	CANHDSFHJWZGEY-FAJBIJEISA-N	285.431	4.013	0	1	CIAF	
CC(=O)O[C@@H](CC(C)C)C[C@@H](C)c1ccc(C)cc1O	13377529	LOSQGHYFSDCVBK-HIFRSBDPSA-N	278.392	4.172	0	1	CIAF	
S=C(Nc1cc(Cl)cc(Cl)c1)c1ccccn1	27074602	WKHWVISQIJGSGJ-UHFFFAOYSA-N	283.183	4.176	0	1	CIAF	
CCc1sc2ccc(Cl)c3c2c1CN(C)CC3	27197425	BAAUEDJUTZLMAN-UHFFFAOYSA-N	265.809	4.105	0	1	CIAF	in-vivo
Cc1ccn2c(CN(C)C)c(-c3cccc(Cl)c3)nc2c1	103214679	YROKRLKCKGRBIG-UHFFFAOYSA-N	299.805	4.025	0	1	CIAF	
C/C=C/c1ccc2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2	144770453	PXTZLHLZCRFPOZ-OUGHUQCRSA-N	290.284	4.498	0	1	CIAF	
CC1=Cc2c([nH]c3ccccc23)[C@H]2C=C[C@H](C)O[C@H]12	238780622	KZHPTHJMLQEMSH-XTQGRXLLSA-N	251.329	4.012	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2cccc(C(F)(F)F)c2[nH]1	586893422	XOAJYFMVGWNZCC-TVQRCGJNSA-N	268.282	4.485	0	1	CIAF	
Cc1cc(C)c2[nH]c(-c3cc(F)c(C)c(F)c3)nc2c1	587132612	FONWKZQQGJVLFI-UHFFFAOYSA-N	272.298	4.433	0	1	CIAF	
Cc1cccc(OCc2nc3cc(F)cc(F)c3[nH]2)c1C	587563216	AQSLTVGAPJVGER-UHFFFAOYSA-N	288.297	4.037	0	1	CIAF	
CC[C@H](O[C@@H]1CCC[C@@H](C)C1)c1nc2ccc(C)nc2[nH]1	587952070	LPSFLVWHKLECJP-KYOSRNDESA-N	287.407	4.313	0	1	CIAF	
CC(C)=CCCC(C)=CCc1cc(C(=O)O)ccc1N	2356790399	FNBWGTNBJAOJDB-UHFFFAOYSA-N	273.376	4.202	0	1	CIAF	
CC/C=C/[C@H](CC)C[C@]1(CC)C=C(CC)C(=O)O1	13458488	LTZNAWIQNGLESM-SSBZQZJYSA-N	250.382	4.411	0	1	CIAF	
C[C@H](c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2	14943171	NGTPYSMBKIFYEF-CYBMUJFWSA-N	298.382	4.156	0	1	CIAF	
CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(O)cn1	42922033	ARZNLQCBMDYYDU-CVEARBPZSA-N	271.360	4.180	0	1	CIAF	
O=C1CC(=O)CC(c2ccc(-c3cccc(Cl)c3)o2)C1	102923615	AWAKUKBVLAWBKN-UHFFFAOYSA-N	288.730	4.006	0	1	CIAF	
Clc1cccc(C2=NOCc3ccccc32)c1Cl	103185951	PLGGGOURBWLMRM-UHFFFAOYSA-N	278.138	4.276	0	1	CIAF	
Cc1cc2nc(-c3ccc(Cl)nc3F)[nH]c2cc1Cl	587177727	WNBKCYCFGOCXDW-UHFFFAOYSA-N	296.132	4.379	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)C1(CCC1)C3	587208471	XBVOEPMLCQXTOB-UHFFFAOYSA-N	297.357	4.424	0	1	CIAF	
CC(C)c1c(-c2cccnc2)[nH]c2c(C(=O)O)cccc12	587639352	SSLRAMVEYSATGD-UHFFFAOYSA-N	280.327	4.052	0	1	CIAF	
CCCCC=CC=CC=C[C@@H]1CC[C@@H](OC)[C@@H](C)N1C	2356522172	YIOUPFBHICGXGU-KZNAEPCWSA-N	277.452	4.343	0	1	CIAF	
CC(C)c1ccc2c(c1)CC[C@H]1C3=C(CC[C@@]21C)C(=O)OC3	2356754087	FEUIRXLLMLGHDM-ICSRJNTNSA-N	296.410	4.277	0	1	CIAF	
CC1=Nc2ccccc2/C1=C/NNc1ccc(F)cc1F	103919408	NXQYXECCVNQGFI-UKTHLTGXSA-N	285.297	4.028	0	3	CIAF	
CN(C)C[C@@H]1[C@@H](c2ccc3cc(O)ccc3c2)[C@H]2CC[C@@H]1C2	13553227	TXMJJPVQXBIOQV-LQJIQPLVSA-N	295.426	4.237	0	1	CIAF	
C[C@H](C(=O)O)c1ccc(-c2ccc3[nH]ccc3c2)cc1	26838252	NSKFZVRZALCZND-NSHDSACASA-N	265.312	4.023	0	1	CIAF	in-vivo
CN(C)C[C@H]1[C@H]2CC[C@H](C2)[C@@H]1c1ccc2cc(O)ccc2c1	26991896	TXMJJPVQXBIOQV-RKOGWWSCSA-N	295.426	4.237	0	1	CIAF	
Fc1ccc(COc2ccc(CC3CC3)cc2)cc1	28528098	SGNAVCPNTWIDJL-UHFFFAOYSA-N	256.320	4.357	0	1	CIAF	
CCN(CC)C[C@@H]1C[C@H]1c1cccc2ccccc12	28960277	IEQWDRKPIYMURI-MAUKXSAKSA-N	253.389	4.285	0	1	CIAF	
C[C@H](CCCCCCCCCCC(=O)O)CC(=O)O	38789181	HTLFNPZXCRJHSI-CYBMUJFWSA-N	272.385	4.083	0	1	CIAF	
CN(c1cc2c(c3c1ccn3C)[C@@H]1CC[C@@H]2O1)C(C)(C)C	102884309	YGTRILJIJULMNL-GJZGRUSLSA-N	284.403	4.319	0	1	CIAF	
Cc1ccc2c(Cl)c(Cc3ccccc3)c(C)nc2n1	103292688	ZKHSWTKNZCXNJT-UHFFFAOYSA-N	282.774	4.491	0	1	CIAF	
CC/C=C/CCCCCCC[C@H]1OC(=O)N[C@H]1C	103626155	MZXUHQJXBCWWKO-OOPLNXAUSA-N	253.386	4.180	0	1	CIAF	
Cc1cc(O)c2c(=O)cc(-c3ccc(C)c(C)c3)oc2c1	238758188	DHBVTICUSOPSLX-UHFFFAOYSA-N	280.323	4.091	0	1	CIAF	
CC(=O)c1ccc2nc([C@@H](C)Oc3ccc(F)cc3)[nH]c2c1	587168412	IFACZLRFRCRRSD-LLVKDONJSA-N	298.317	4.045	0	1	CIAF	
Cc1ccccc1-c1c[nH]c([C@@H](O)c2ccc(Cl)cc2)n1	61896251	RERSXDFNKOXDRA-INIZCTEOSA-N	298.773	4.120	0	3	CIAF	
COc1ccc2c3c(c(C(=O)c4ccccc4)oc13)CCC2	1617827	ORJJJSZKCLMUPK-UHFFFAOYSA-N	292.334	4.161	0	1	CIAF	
CN1C[C@@H](c2ccc(/C=C/c3ccccc3)cc2)CCC1=O	29558528	DZSINVCETJXSLF-UCFODXPJSA-N	291.394	4.193	0	1	CIAF	
COc1ccc2cc(/C=C/c3ccc(N)cc3)oc2c1	40951837	CERJBDOJFKYNAT-XBXARRHUSA-N	265.312	4.194	0	1	CIAF	
CCCC[C@H]1Cc2ccccc2[C@@H](c2ccccc2)N1	72183365	GRRZRNSJTPYGRC-PKOBYXMFSA-N	265.400	4.481	0	1	CIAF	
c1ccc2c(-c3nc(CN4CCCC4)co3)cccc2c1	72185423	IKIVCCVKQPACTI-UHFFFAOYSA-N	278.355	4.091	0	1	CIAF	
Clc1cccc2c1CC[C@H]1NC[C@H](c3ccccc3)[C@@H]21	96929835	NCPFSSICYASJEG-KBAYOESNSA-N	283.802	4.125	0	1	CIAF	
c1cc(C2CCC2)ccc1-c1nc2cc3c(cc2[nH]1)OCO3	586880566	MNGJAIKWWQSGBA-UHFFFAOYSA-N	292.338	4.226	0	1	CIAF	
CCc1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)o1	587534076	VLNBWGSROYCNFY-GOSISDBHSA-N	296.366	4.427	0	1	CIAF	
O=C1C[C@@H](c2ccsc2)Oc2c1ccc1c2CCCC1	587535148	IOCSFMDTYICTGU-INIZCTEOSA-N	284.380	4.333	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1Cc1ccc(F)c(F)c1	587634478	GRBPHWVMPZLQJE-UHFFFAOYSA-N	275.273	4.484	0	1	CIAF	
COc1cccc(C)c1-c1nc2cccc(Cl)c2[nH]1	587787925	ZZIJUXFMZCEXCA-UHFFFAOYSA-N	272.735	4.200	0	1	CIAF	
CCc1nc(N)cc(C)c1-c1ccc(F)c2c(C)c[nH]c12	1772590766	UVMAOPOEIZASEP-UHFFFAOYSA-N	283.350	4.130	0	1	CIAF	
CCN(CC)CCCOc1cccc(-c2ccccc2)c1	28470505	BSVKSUIYGBSDTH-UHFFFAOYSA-N	283.415	4.464	0	1	CIAF	
COC(=O)Nc1ccc(C)c(-c2nc3cc(C)ccc3o2)c1	29250151	YBPAOCYRRSRNCQ-UHFFFAOYSA-N	296.326	4.290	0	1	CIAF	
CC(/C=C/C[C@@H](C)CCCC(C)C)=C\C(=O)N(C)C	29308153	LKNCNXMZZZXFMY-OJROSNHMSA-N	265.441	4.430	0	1	CIAF	
Oc1ccc2[nH]c3c(c2c1)CSc1ccccc1-3	34801480	BVGUKMAMOJMOFD-UHFFFAOYSA-N	253.326	4.146	0	1	CIAF	in-vivo
CCN1Cc2c(ccc(C)c2C)[C@@H](c2ccccc2)C1	40565273	KXHNOIFAYOEWOY-LJQANCHMSA-N	265.400	4.271	0	1	CIAF	
O=c1oc(OCC2CCCCC2)c(Cl)c2ccccc12	40954785	VKKKSCREMJGMIG-UHFFFAOYSA-N	292.762	4.406	0	1	CIAF	
CCCCC[C@H](C)NCc1coc(-c2ccccc2)n1	72183614	VQQHBGXUYKOMPU-AWEZNQCLSA-N	272.392	4.400	0	1	CIAF	
CCCCN[C@@H](C)c1cc2c(cc1OC)OC(C)(C)CC2	96932122	VDVXSYASCNKSQO-ZDUSSCGKSA-N	291.435	4.250	0	1	CIAF	
OC1=C2C(=Nc3ccnn3[C@@H]2c2cccc(Cl)c2)CCC1	100914025	FMPJMMUIUAJUCG-MRXNPFEDSA-N	299.761	4.208	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cc(Cl)c(F)c(F)c2[nH]1	586888803	JTBGBCWFKHUCES-CAAJLBCPSA-N	270.710	4.398	0	1	CIAF	
Cc1ccc2nc([C@@H]3C[C@@]34CCc3ccccc34)[nH]c2c1	586890506	QFSULRDDMXEESN-HNAYVOBHSA-N	274.367	4.243	0	1	CIAF	
CC(C)[C@@H]1Cc2c(nc3cccc4c3c2CC4)C[C@@H]1C	587215492	PCPJBMUTBUNVQD-WFASDCNBSA-N	265.400	4.340	0	1	CIAF	
CSC[C@]1(C)NCCc2cccc(-c3ccccc3)c21	962665021	JEXGFKNUDHVZMX-SFHVURJKSA-N	283.440	4.078	0	1	CIAF	
CC(C)c1ccc(CN2C(=N)Cc3ccccc32)cc1	1857556349	JFACJPYAVQPZGT-UHFFFAOYSA-N	264.372	4.350	0	1	CIAF	
CCCCC[C@@H](O)c1cccc(CCCCCC(=O)O)c1	13648916	GSQMMBGEDHPQOD-QGZVFWFLSA-N	292.419	4.488	0	1	CIAF	
Cc1ccn2c(-c3cccc(-c4cccnc4)c3)cnc2c1	13678260	TZAVGKNCJLWMIC-UHFFFAOYSA-N	285.350	4.372	0	1	CIAF	
C[C@@H](O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12	71316833	DNNVZNLABQAGQG-GFCCVEGCSA-N	285.774	4.396	0	1	CIAF	
CCCCC[C@@H](C)NCc1cc(-c2ccccc2)on1	72184126	DXNFBYYWFIBVHO-CQSZACIVSA-N	272.392	4.400	0	1	CIAF	
O=Cc1ccccc1Oc1ccnc2cc(Cl)ccc12	103271326	VXXVUFPVRKJELV-UHFFFAOYSA-N	283.714	4.493	0	1	CIAF	
CC[C@]1(C)C[C@H]1c1nc2cnc3ccccc3c2[nH]1	586890997	QNJWNVNJSGHZDD-MEDUHNTESA-N	251.333	4.015	0	1	CIAF	
FC(F)(F)c1cccc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c12	587092316	CVLWXOHPFYMGSN-FSPLSTOPSA-N	294.198	4.248	0	1	CIAF	
Fc1ccc2c(c1)OCCc1c-2nc2cccc3c2c1CC3	587214054	VPUSWALJMBVGRL-UHFFFAOYSA-N	291.325	4.074	0	1	CIAF	
Cc1c(F)ccc2nc(-c3cc4cc(N)ccc4o3)[nH]c12	587252241	UHJGJBJDZAXPSB-UHFFFAOYSA-N	281.290	4.006	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc3occc3c1)O2	587410917	HHPVWULNEFTYCR-QGZVFWFLSA-N	293.322	4.030	0	1	CIAF	
O=C1C[C@@H](c2ccccc2)Oc2c1ccc1c2CCCC1	587523345	HVLFWKYBSPNJNX-SFHVURJKSA-N	278.351	4.272	0	1	CIAF	
O=C1C[C@]2(CC[C@@H]2C2CC2)Oc2c1ccc1c2CCCC1	587524154	KTPIOCRHWNNTJL-APWZRJJASA-N	282.383	4.089	0	1	CIAF	
C/C=C(/C)[C@@H]1N[C@H](C)Cc2ccc(F)c(Br)c21	587819354	MANYRHMFCAKJBC-JXQHWZDWSA-N	298.199	4.130	0	1	CIAF	
Clc1cncc2nc(CC3CCCCCC3)[nH]c12	587959937	CBLVEZGVMBKJBI-UHFFFAOYSA-N	263.772	4.124	0	1	CIAF	
CCCN1[C@@H](C)Cc2ccccc2[C@@]12CCCC=C2OC	963244982	ZDARWCNXHWFDEW-HNAYVOBHSA-N	285.431	4.253	0	1	CIAF	
CCCc1ccc(O)c(-c2ccc3c(c2)C[C@H](C)O3)c1	1857591214	CBVWWHZVDACKQL-LBPRGKRZSA-N	268.356	4.335	0	1	CIAF	
Cc1ccn2c(CSCCc3ccccc3)cnc2c1	1546573	KWXPZEHFZYAMGN-UHFFFAOYSA-N	282.412	4.119	0	1	CIAF	
CCCc1ncc(-c2ccccc2C)c(-c2ccccn2)n1	27632241	ONEPMTXDMGOGSU-UHFFFAOYSA-N	289.382	4.467	0	1	CIAF	
COc1c(C(C)=O)c(O)c(Oc2ccccc2)c2occc12	28568791	IFOHUKNVHXONHS-UHFFFAOYSA-N	298.294	4.142	0	1	CIAF	
COc1cccc(-c2ccc([C@H](C)n3ccnc3)cc2)c1	43025261	GDRRGWFZEFCWLU-AWEZNQCLSA-N	278.355	4.168	0	1	CIAF	
Cc1cccc2c1OCN(c1ccc(Cl)cc1)C2	49784354	FCYKPBTZKJKYQV-UHFFFAOYSA-N	259.736	4.005	0	1	CIAF	
c1ccc([C@H](C2C[C@@H]3C[C@H]3C2)N2CCCCC2)cc1	101616437	ZNUHCCMRLCJRTH-XYJFISCASA-N	255.405	4.260	0	1	CIAF	
Oc1c2c(c(O)n1-c1ccc3ccccc3c1)[C@@H]1C=C[C@@H]2C1	169718578	FHWJJPSAQQZCSI-ZIAGYGMSSA-N	289.334	4.182	0	1	CIAF	
CC1(C)N[C@@H]2Cc3c([nH]c4ccccc34)[C@]3(C)CC[C@H]1C[C@@H]23	257527554	QYBCOSRUKXCALD-JNEVDQRJSA-N	294.442	4.148	0	1	CIAF	
Clc1cnc2[nH]c([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)nc2c1	586884571	RALGMKHFKAWTFH-PKAHGGBBSA-N	287.794	4.079	0	1	CIAF	
Fc1cc(F)c2[nH]c(CSCc3ccsc3)nc2c1	587024564	BLAJNUGOXYJNEV-UHFFFAOYSA-N	296.367	4.336	0	1	CIAF	
Cn1cc(-c2cc3c4c(cccc4n2)CC3)c2ccccc21	587211853	XPVIPMOSHSZBAB-UHFFFAOYSA-N	284.362	4.492	0	1	CIAF	
COC(=O)CCCC[C@H](C)c1cc2c3c(cccc3n1)CC2	587214872	WIJJNDKHTCPWGI-ZDUSSCGKSA-N	297.398	4.170	0	1	CIAF	
CC(C)(O)c1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587215422	NMIZGRZADXYTJH-UHFFFAOYSA-N	289.378	4.228	0	1	CIAF	
Oc1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12	587633069	QCHAYYRBZVTGPD-UHFFFAOYSA-N	261.683	4.333	0	1	CIAF	
C[C@@H]1CC=CC[C@H]1c1nc2cc(F)c(F)c(F)c2[nH]1	587968244	XIGJYCRLMZPDFG-HTQZYQBOSA-N	266.266	4.050	0	1	CIAF	
Cc1ccccc1-c1ccc(CCC(=O)N2CCCC2)cc1	1857593496	BUKRTXLESQQFPE-UHFFFAOYSA-N	293.410	4.217	0	1	CIAF	
CCn1cc(C2=N[C@H](c3ccccc3)CO2)c2ccccc21	3029763	DMNNCTYBAVBERL-KRWDZBQOSA-N	290.366	4.179	0	3	CIAF	
Clc1ccccc1-c1cc(NCc2ccccc2)ncn1	4239245	RTYBBVZWFHJOJO-UHFFFAOYSA-N	295.773	4.409	0	1	CIAF	
Cc1cccc(-c2nn3c(c2-c2ccc(F)cc2)CCC3)n1	12504364	NBDZLUOYAAVYHF-UHFFFAOYSA-N	293.345	4.006	0	1	CIAF	in-vivo
COc1ccc2[nH]c(C(=O)c3ccc(Cl)cc3)cc2c1	13471012	NJTGNWPBTVIKNI-UHFFFAOYSA-N	285.730	4.061	0	1	CIAF	
c1ccc(-c2c[nH]c(-c3cc4ccccc4o3)n2)cc1	40848124	UWKHQZKCGYBCHR-UHFFFAOYSA-N	260.296	4.490	0	1	CIAF	
CN(C)[C@@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	66262849	DDEKOHLKFONSKK-OBKDMQGPSA-N	299.458	4.179	0	1	CIAF	
C[C@@H](NC(=O)c1ccc(F)cc1Cl)[C@@H]1C[C@@H]2CC[C@@H]1C2	101940256	DUIZBZJEUSQOSX-BIAAXOCRSA-N	295.785	4.034	0	1	CIAF	
CCC1=Nc2ccccc2C[C@@H](c2ccc(F)cc2)N1C	102190326	VZARMIYCENNWOX-KRWDZBQOSA-N	282.362	4.495	0	1	CIAF	
COc1ccc(O)c2c1C/C=C(\C)CC/C=C(/C)C2	222797743	SZKZGGBNARQQFB-XGFOSXQASA-N	258.361	4.172	0	1	CIAF	
CCc1ccc(-c2nc3c(O)cccc3[nH]2)cc1CC	586878857	KFXVWAPRVBEYLZ-UHFFFAOYSA-N	266.344	4.060	0	1	CIAF	
Clc1ccc2nc(-c3csc4c3CCOC4)[nH]c2c1	587031515	IHSBRDAQRVRZDN-UHFFFAOYSA-N	290.775	4.018	0	1	CIAF	
Cc1cc2nc(CCC(=O)c3ccc(F)cc3)[nH]c2cc1C	587163958	WCEZDUDLYVIPQK-UHFFFAOYSA-N	296.345	4.134	0	1	CIAF	
Cc1cnc2[nH]cc(-c3cc4c5c(cccc5n3)CC4)c2c1	587212226	QSOMPWVRPNUFRS-UHFFFAOYSA-N	285.350	4.185	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H]([C@@H]1CC=CCC1)CC2=O	587486108	WYUPRWHZRWZKHE-SJKOYZFVSA-N	286.371	4.035	0	1	CIAF	
Fc1ccc2[nH]c(-c3ccc(OC4CCC4)cc3)nc2c1	587951056	IOOPZKKCHCMTCY-UHFFFAOYSA-N	282.318	4.300	0	1	CIAF	
Cc1nccc2[nH]c([C@@H]3CC[C@@H](C(C)(C)C)C3)nc12	587968410	CVJKPFWATVZVNJ-VXGBXAGGSA-N	257.381	4.196	0	1	CIAF	
CC1(C)C=C[C@]2(C1)c1c(F)cccc1C[C@H]1CCCN12	963113546	UQAATAXQMBHVGG-KDOFPFPSSA-N	271.379	4.028	0	1	CIAF	
Cc1ccc(-c2ccc(NC(=O)/C=C/c3ccco3)cc2)o1	4160865	VLUHYRKEKGRRKC-PKNBQFBNSA-N	293.322	4.500	0	1	CIAF	
C=Cc1cc(C)cc2c1-c1ccc(O)c(C)c1CC2	13461383	DOVVPEXQMTVYAG-UHFFFAOYSA-N	250.341	4.418	0	1	CIAF	
Oc1cccc2c1C[C@H](Nc1ccc(Cl)cc1)CC2	28865596	ZZGGECQVHIUXAB-CQSZACIVSA-N	273.763	4.015	0	1	CIAF	
CCOC(=O)c1cc(/C=C/c2cccc(C(C)C)c2)on1	45256955	LAGDSAPQEBAIBL-CMDGGOBGSA-N	285.343	4.145	0	1	CIAF	
COc1cccc2cc(C(=O)c3ccccc3)c(=S)oc12	49807977	AUMLTFKCJHDMTF-UHFFFAOYSA-N	296.347	4.402	0	1	CIAF	
CCCCn1c2ccccc2c2cc(C(=O)OC)nc(C)c21	58519491	QYEXSBBRFGRTHT-UHFFFAOYSA-N	296.370	4.085	0	1	CIAF	
CN(C)CCC[C@H](c1ccncc1)c1cccc(Cl)c1	169349871	HRRQITFFXYKKTA-QGZVFWFLSA-N	288.822	4.209	0	1	CIAF	
Fc1ccc2c(c1)[C@@H]1[C@@H]3CCCCN3[C@@H]2[C@@H]2CCC[C@@H]12	253634425	NIHCLZDTSYUNDM-MYWGYQQTSA-N	271.379	4.248	0	1	CIAF	
Fc1cccc(C2(F)CC(c3nc4ccccc4[nH]3)C2)c1	587131655	QYDUFZYOXVXSAR-UHFFFAOYSA-N	284.309	4.444	0	1	CIAF	
Cc1ccc(/C=C/c2nc3ccc(F)cc3[nH]2)cc1F	587146597	SAIFBUXQDLAXPU-QPJJXVBHSA-N	270.282	4.320	0	1	CIAF	
Fc1ccc(/C=C\c2nc3cc(Cl)ncc3[nH]2)c(F)c1	587147747	AUROSSOGZMMQEL-RQOWECAXSA-N	291.688	4.060	0	1	CIAF	
Cc1nc(O)c(Cl)cc1-c1cc2c3c(cccc3n1)CC2	587209641	VDWFBBXJZQLQJM-UHFFFAOYSA-N	296.757	4.063	0	1	CIAF	
Cc1cc2c(o1)CCc1c-2nc2cccc3c2c1CC3	587215614	KFOUFFWIYJITEN-UHFFFAOYSA-N	261.324	4.000	0	1	CIAF	
Cc1ccccc1[C@@H]1Cc2nc3cccc4c3c(c21)CC4	587215828	VPEHIDFGBNMUEE-INIZCTEOSA-N	271.363	4.330	0	1	CIAF	
CC1=C(C)C[C@@](C)([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	587405405	LELORAAJMSFPLZ-HKUYNNGSSA-N	299.414	4.438	0	1	CIAF	
O=C1C[C@]2(CCC[C@@H]3C[C@@H]32)Oc2c1ccc1c2CCCC1	587528592	CJCULAQPIJRNIH-AZOIQLNYSA-N	282.383	4.089	0	1	CIAF	
CC(C)Oc1ccc2c(c1)OC[C@H]1Cc3ccccc3O[C@@H]21	1647758	WPCRGDLWMQNILC-AUUYWEPGSA-N	296.366	4.159	0	1	CIAF	
COc1c(C)c(C)cc(Cl)c1C/C=C(\C)CCC(=O)O	13759764	BJTLTIFZLIKDEM-BJMVGYQFSA-N	296.794	4.319	0	1	CIAF	
Oc1ccc2c(c1)[C@@H]1CCCN(Cc3ccccc3)[C@@H]1CC2	26272184	FGDCKQKSBUNQIJ-AZUAARDMSA-N	293.410	4.087	0	1	CIAF	
c1ccc2c3c([nH]c2c1)CCCCCN(CC1CC1)CC3	28567684	CNISFKKNHMIEDJ-UHFFFAOYSA-N	282.431	4.149	0	1	CIAF	
CCOC(=O)CCCCCC(=O)c1coc2ccccc12	34383263	GFSWUAMWOWBNEU-UHFFFAOYSA-N	288.343	4.129	0	1	CIAF	
CCC[C@H](c1ccc(Cl)cc1)[C@H]1CCCCN1	35090386	OICPVJMMZDEJMO-HUUCEWRRSA-N	251.801	4.366	0	1	CIAF	in-vivo
Clc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1	49803763	FHRGULLOLMXEBK-SDNWHVSQSA-N	282.774	4.402	0	1	CIAF	
Cc1[nH]c2cccc(Cl)c2c(=O)c1Cc1ccccc1	64539425	KYAIBWHRZHBDNJ-UHFFFAOYSA-N	283.758	4.081	0	1	CIAF	
c1ccc(CNc2nccc3c2[nH]c2ccccc23)cc1	72176775	UQBGZDMXWIKLNA-UHFFFAOYSA-N	273.339	4.328	0	1	CIAF	
CC(C)CCN1CC[C@]2(C)c3cc(F)ccc3C[C@@H]1[C@@H]2C	169340174	QQOVHQPJWOEKRH-KYNGSXCRSA-N	289.438	4.396	0	1	CIAF	
Cc1ccc([C@@H]2C[C@H](O)Cc3cc(Cl)ccc3N2)s1	299833000	XVFHBVMDXICQCS-OCCSQVGLSA-N	293.819	4.170	0	1	CIAF	
CCCCC1CCC(c2nc3cncc(OC)c3[nH]2)CC1	586883235	AKTKJRGKZYWETG-UHFFFAOYSA-N	287.407	4.431	0	1	CIAF	
Fc1cncc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1	587177324	VXFSZXQGHXMQKF-UHFFFAOYSA-N	282.105	4.071	0	1	CIAF	
COc1cccc(-c2cc3c4c(cccc4n2)CC3)c1F	587210271	MEFVMTWRAGFYDV-UHFFFAOYSA-N	279.314	4.148	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(C)(C)[C@@H]2CC[C@@]1(C)C2	587408538	OQKHQEWEVSADTC-ZUSMLRIVSA-N	299.414	4.127	0	1	CIAF	
CCCC[C@@H](CC)[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587446552	YZGXSRSYJVBWHW-YRILPIOLSA-N	288.387	4.028	0	1	CIAF	
COc1ccc(-c2nc3ccccc3c3cc[nH]c23)cc1	1857631229	WVUFPJWZKOQPSL-UHFFFAOYSA-N	274.323	4.392	0	1	CIAF	
C[C@@]1(c2ccccc2)C[C@H]2C[C@@H](c3ccccc3)N1O2	13137031	OHDUOGAHBVEMMM-SQNIBIBYSA-N	265.356	4.053	0	3	CIAF	
CO[C@H](C)c1c(O)c(C)cc2c1-c1ccc(O)c(C)c1CC2	13459554	QJSIPUGXYKUMHM-GFCCVEGCSA-N	298.382	4.188	0	1	CIAF	biogenic,in-vitro
Cc1[nH]c(C)c(-c2cccc3c2CC[C@H](N(C)C)C3)c1C	13530053	IYZPWHQHIBURIH-INIZCTEOSA-N	282.431	4.026	0	1	CIAF	
c1nc(CCCCCCCCCCN2CCCC2)c[nH]1	13531708	ZWBZUWWQDRQBAX-UHFFFAOYSA-N	277.456	4.169	0	1	CIAF	
COc1ccc2[nH]c3c(c2c1)[C@@H]1c2ccccc2[C@@H]1CC3	26575844	VAOJVDQDVKCVGN-KBXCAEBGSA-N	275.351	4.352	0	1	CIAF	
Oc1ccc(-c2nc3ccccc3o2)cc1C(F)(F)F	28964644	KZMZENFTOPNAQP-UHFFFAOYSA-N	279.217	4.219	0	1	CIAF	
Cc1ccc(Nc2c(C)cccc2Cl)c(CC(=O)O)c1	29060094	WSKJPVJRMSBMPJ-UHFFFAOYSA-N	289.762	4.328	0	1	CIAF	
C[C@H](c1ccc(-c2ccc(F)cc2)cc1)n1ccnc1	34148386	UPMQRSIZLKLPLH-CYBMUJFWSA-N	266.319	4.299	0	1	CIAF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCCC2=O	38352479	QUDQOAJKWYRREB-VXNCWWDNSA-N	284.399	4.208	0	1	CIAF	
Oc1ccc(CC2(c3ccc(O)cc3)CCCC2)cc1	45288709	FHKXWRKQDURGIG-UHFFFAOYSA-N	268.356	4.152	0	1	CIAF	
CSc1ccc(-c2nc3cc[nH]cc-3n2)c(SC)c1	100965291	ZXNOFBKFXNZVRQ-UHFFFAOYSA-N	287.413	4.020	0	1	CIAF	
Fc1ccc2c(c1)O[C@@H](c1ccccc1)C[C@H]2n1ccnc1	473136611	SSPWEARGNFZGMC-IAGOWNOFSA-N	294.329	4.135	0	1	CIAF	
CSCC(C)(C)c1nc2cc3ccccc3cc2[nH]1	586968954	KSWSVAPNRPZGPO-UHFFFAOYSA-N	270.401	4.357	0	1	CIAF	
Cc1cc2nc(/C=C\c3ccsc3)[nH]c2cc1F	587026612	VZHYZUAIZHVBMG-IHWYPQMZSA-N	258.321	4.242	0	1	CIAF	
Cc1cc2nc(-c3cn(C)cc3C(F)(F)F)[nH]c2cc1C	587111286	CSTBIDMEGGJCFT-UHFFFAOYSA-N	293.292	4.204	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(C)c(C)cc1C)O2	587406105	OWYGJVIJXMQGCH-SFHVURJKSA-N	295.382	4.209	0	1	CIAF	
Cc1cc2c(cc1F)[C@@]1(CCC[C@@H](C3CC3)C1)NCC2	962381460	YGFXRSZCYPFRCR-QAPCUYQASA-N	273.395	4.075	0	1	CIAF	
c1ccc2c(c1)C[C@@H]1c3cc(CC4CC4)sc3CCN1C2	1857629064	FEXZJXDWUBUZPB-GOSISDBHSA-N	295.451	4.356	0	1	CIAF	
c1ccc(C2=Nc3c4c(nc5ccccc35)CCC[C@H]4N2)cc1	12064	CJBUKDOMILOKST-QGZVFWFLSA-N	299.377	4.294	0	1	CIAF	
CC[C@H]1C[C@H]2CCc3[nH]c4ccccc4c3CCN(C1)C2	14927623	KFWYCGGJKBFGRT-LSDHHAIUSA-N	282.431	4.005	0	1	CIAF	
CCc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)O2)cc1	40379025	KSSJHPFWBMMZBQ-INIZCTEOSA-N	287.746	4.310	0	1	CIAF	
O=C1Nc2ccccc2/C1=C/c1ccc2cccccc1-2	64549547	JASLPUAXLBHAQT-ATVHPVEESA-N	271.319	4.284	0	1	CIAF	
Cc1ccc(CNc2cc(-c3ccccc3F)ncn2)cc1	82162409	PARIKOQCBVUZEL-UHFFFAOYSA-N	293.345	4.203	0	1	CIAF	
CC1(C)C=C[C@](c2ccncc2)(c2ccc(Cl)cc2)O1	169344283	LRUHCOITJWNQBS-QGZVFWFLSA-N	285.774	4.344	0	1	CIAF	
Cc1ncsc1-c1c[nH]cc1-c1nc2ccc(F)cc2[nH]1	587028819	ZACJCUBNOKFQFV-UHFFFAOYSA-N	298.346	4.129	0	1	CIAF	
Cc1ccnc2[nH]c(-c3ccc4cc(Cl)ncc4c3)nc12	587084573	CNHYSPFZOBARFI-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
COc1cc(C)ccc1-c1cc2c3c(cccc3n1)CC2	587213068	FRDHAXJQJNVBQG-UHFFFAOYSA-N	275.351	4.317	0	1	CIAF	
CC(C)[C@@H]1CCc2c(nc3cccc4c3c2CC4)C1	587216002	XXJOVNAULMLTDT-CYBMUJFWSA-N	251.373	4.094	0	1	CIAF	
CC(=O)N(Cc1ccco1)C[C@@H]1[C@@H](C)CC(C)=C(C)[C@H]1C	517615	HMICBVNADTYEPS-JCKWVBRZSA-N	289.419	4.257	0	1	CIAF	biogenic
CC(=O)SCC1=C[C@H]2Cc3occc3C(C)(C)[C@H]2CC1	3785248	BIHWGDWTKVMQEW-KBPBESRZSA-N	290.428	4.346	0	1	CIAF	biogenic
C1=C(c2ccc(-c3ccccc3)nc2)[C@H]2CC[C@@H](CC1)N2	13537459	GGSJOBXYOUMOBW-VQIMIIECSA-N	276.383	4.046	0	1	CIAF	
CC(C)(C)c1ccc(N2CCC(Cc3c[nH]cn3)CC2)cc1	53243529	NBNVWUUSIXACRE-UHFFFAOYSA-N	297.446	4.166	0	1	CIAF	
O=C(c1ccco1)N1CC[C@H]2C[C@@H]1c1c(Cl)cccc12	61924121	PGEAULDVHCROPG-GXFFZTMASA-N	287.746	4.008	0	1	CIAF	
CC1CCC(Nc2cc(-c3ccc(F)cc3)ncn2)CC1	82161359	OKKNDEJXXJBPMC-UHFFFAOYSA-N	285.366	4.273	0	1	CIAF	
O=C(O)c1ccccc1Nc1cc(F)cc(C(F)(F)F)c1	103285746	QWZWRQFKKZJZCG-UHFFFAOYSA-N	299.223	4.286	0	1	CIAF	
Cc1ccccc1C(=O)[C@@H](c1ccccc1)c1ccccn1	169333180	BZFXFPQHCLGJCL-IBGZPJMESA-N	287.362	4.405	0	1	CIAF	
CCc1ccc2nc(-c3c(C)oc4c3C(=O)CCC4)[nH]c2c1	586904166	RAOLIUSLEWEVMO-UHFFFAOYSA-N	294.354	4.213	0	1	CIAF	
CCc1ccc2[nH]c(C(=O)Cc3ccc(Cl)cc3)nc2c1	587072528	RREMWAPVSQSWQR-UHFFFAOYSA-N	298.773	4.204	0	1	CIAF	
Cc1ccc2[nH]c(-c3ccc(Cl)c(Cl)n3)nc2c1	587083902	BTOOKZODVIKLMU-UHFFFAOYSA-N	278.142	4.240	0	1	CIAF	
C[C@@H](c1nc2cccnc2[nH]1)c1ccccc1C(F)(F)F	587096959	FNSGCXFNIHLLLQ-SECBINFHSA-N	291.276	4.129	0	1	CIAF	
Cc1ccc2nc(Cc3c[nH]c4ccc(F)cc34)[nH]c2c1C	587175222	STLVVKQELNICFC-UHFFFAOYSA-N	293.345	4.391	0	1	CIAF	
Fc1cc(F)c(F)c(-c2cc3c4c(cccc4n2)CC3)c1	587210336	OZEPWGNVFOFVLD-UHFFFAOYSA-N	285.268	4.418	0	1	CIAF	
FC(F)[C@H]1CCCc2nc3cccc4c3c(c2C1)CC4	587210366	PXQHIXLWXVQCNL-NSHDSACASA-N	273.326	4.094	0	1	CIAF	
CC[C@@H]1C[C@@H](C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2	587404748	HDELBIFOBQMOMC-WHWRDJHUSA-N	287.403	4.127	0	1	CIAF	
C[C@@]1([C@H]2CC2(F)F)NCCc2c(Cl)cc(Cl)cc21	963119717	HOBRQAFZSUAYEB-VXGBXAGGSA-N	292.156	4.010	0	1	CIAF	
CCCc1ccc(O)c(-c2ccn(Cc3ccccc3)n2)c1	1857543428	CDAZYUOCCZANCF-UHFFFAOYSA-N	292.382	4.257	0	1	CIAF	
Cc1sc2c(c1C)[C@@H]1Cc3ccccc3CN1CC2	1857634557	SFKZSQYVJNQZKG-HNNXBMFYSA-N	269.413	4.020	0	1	CIAF	
C[C@@]12C[C@H]3C=C[C@@H]1C[C@H]1[C@@H](CC14CCCC4)[C@@](O)(C3)C2	2356358571	RNHAXHSIBSSGFG-FJANGAQTSA-N	272.432	4.310	0	1	CIAF	
CC(C)(C)c1nc(-c2ccccc2)c(-c2ccncc2)[nH]1	28257936	BLKJOLSDZYCWHH-UHFFFAOYSA-N	277.371	4.436	0	1	CIAF	
COC(=O)C1=C(c2ccc(Cl)cc2Cl)[C@H]2CC[C@@H]1C2	28825715	FTHIFOZLTXZJMC-DTWKUNHWSA-N	297.181	4.350	0	1	CIAF	
CN(C)CCc1cn(Sc2ccccc2)c2ccccc12	28967040	APYJLIWKKMRCGM-UHFFFAOYSA-N	296.439	4.301	0	1	CIAF	in-vivo
CCc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)O2)cc1	40379024	KSSJHPFWBMMZBQ-MRXNPFEDSA-N	287.746	4.310	0	1	CIAF	
c1ccc(Nc2nccc3[nH]c(-c4cccs4)nc23)cc1	74386412	KVZUSPVSDPNVQV-UHFFFAOYSA-N	292.367	4.430	0	1	CIAF	
C[C@H](CNC12CC3CC(CC(C3)C1)C2)C(=O)c1ccccc1	117587879	NNSUFWUBGVRKIL-ZIUDEIKKSA-N	297.442	4.064	0	1	CIAF	
COc1ccc2onc(NCC(C)(C)c3ccccc3)c2c1	169328883	CFJYPUVADLHKBN-UHFFFAOYSA-N	296.370	4.226	0	1	CIAF	
C[C@@]12CCc3occc3[C@H]1CC[C@]13C[C@H](O)[C@@H](CC[C@@H]12)C3	195178882	DOZWNCVBURURSR-OZSIATMZSA-N	286.415	4.277	0	1	CIAF	
Oc1ccc(-c2oc(-c3[nH]ccc3Cl)nc2Cl)cc1	238788157	DWEICBILKLJHJN-UHFFFAOYSA-N	295.125	4.349	0	1	CIAF	
CC(=O)O[C@H]1[C@@]2(C)CCC[C@@]1(C)[C@@H]1CC(C)(C)C[C@@H]12	257555247	UMESJHMLICGCDG-AUOOEQCUSA-N	264.409	4.181	0	1	CIAF	endogenous,in-man
Fc1ccc(-c2nc3c(cnc4ccccc43)[nH]2)cc1F	328567036	NHYSWXGOKXVZJP-UHFFFAOYSA-N	281.265	4.056	0	1	CIAF	
CC[C@@H]1OCCC[C@H]1c1nc2cc(Cl)c(F)cc2[nH]1	586914609	WUWPGVQGFCFDKN-OQPBUACISA-N	282.746	4.028	0	1	CIAF	
C[C@H](c1ccccc1)c1cnc2cccc3c2c1CC3	587214583	VBIAPEZOBPXMLD-CYBMUJFWSA-N	259.352	4.485	0	1	CIAF	
CCC[C@@]1([C@H](C)CC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587442658	MSRKEPIBHBASOK-OMPKRAJASA-N	288.387	4.028	0	1	CIAF	
CCCC/C=C\c1nc2ccc(C(C)(C)C)nc2[nH]1	587965614	NVCCAKZQRXATFN-HJWRWDBZSA-N	257.381	4.459	0	1	CIAF	
Cc1ccc([C@H]2CC(=O)Oc3cc(C)c(Cl)cc32)cc1	13814455	WOIMEMVQEPIWSZ-CYBMUJFWSA-N	286.758	4.398	0	1	CIAF	
c1ccc([C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C2)cc1	28567431	LCMWATPIENTMFH-DNVCBOLYSA-N	288.394	4.255	0	1	CIAF	
c1ccc(/N=c2\ssnc2-c2cccs2)cc1	40976945	QAFQOYMMRITHNC-SEYXRHQNSA-N	276.411	4.166	0	1	CIAF	
CCCCC[C@H](C)NCc1cc(-c2ccccc2)on1	72184127	DXNFBYYWFIBVHO-AWEZNQCLSA-N	272.392	4.400	0	1	CIAF	
Cc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)cc1C	103287652	UDFHQIJNSGGSLO-HNNXBMFYSA-N	287.309	4.100	0	1	CIAF	
Cc1ccc([C@@H](C)[C@H](O)c2nc3ccc(C)cc3[nH]2)cc1	586888290	JPXWBJJBJUCZFN-DYVFJYSZSA-N	280.371	4.017	0	1	CIAF	
Fc1cc2nc(CCc3cc4ccccc4o3)[nH]c2cc1F	586903707	LOVCBRCBHKVUSB-UHFFFAOYSA-N	298.292	4.373	0	1	CIAF	
Fc1ccc2c(-c3nc4ccnc(Cl)c4[nH]3)coc2c1	587174003	FDVWCGJAXPMURW-UHFFFAOYSA-N	287.681	4.164	0	1	CIAF	
C[C@@]1(CCC2CC2)CC(=O)c2ccc3c(c2O1)CCCC3	587527139	YRDGEFJUTYQGJP-LJQANCHMSA-N	284.399	4.480	0	1	CIAF	
CC(C)(C)c1[nH]c2c(C(=O)O)cccc2c1-c1ccccn1	587638715	IZMVEIBXIFQQKY-UHFFFAOYSA-N	294.354	4.226	0	1	CIAF	
CCc1ccccc1-c1cc2cc(CCC(=O)O)ccc2[nH]1	1857636450	FHIIESDCBYPYFA-UHFFFAOYSA-N	293.366	4.415	0	1	CIAF	
CCCC(=O)Nc1c2c(nc3ccccc13)[C@@H](C)CCC2	29315429	OCTAESQYJGYYBW-LBPRGKRZSA-N	282.387	4.413	0	1	CIAF	
Cc1c(Nc2ccccc2)nc2ccc(F)cc2c1C(=O)O	29464487	PIWDBABUHWFETQ-UHFFFAOYSA-N	296.301	4.124	0	1	CIAF	
CN1Cc2ccccc2[C@H](c2ccc3sccc3c2)C1	34640044	MHFUBIDIXOMIAL-KRWDZBQOSA-N	279.408	4.479	0	1	CIAF	
C[C@H](c1c[nH]c2ccc(F)cc12)N(O)Cc1ccccc1	71340868	GTYZXPAMZDHMDU-GFCCVEGCSA-N	284.334	4.259	0	1	CIAF	
CCCCCCNc1nc(SCC)nc2ncccc12	72178039	OPNHZVULCSIRJP-UHFFFAOYSA-N	290.436	4.129	0	1	CIAF	
C[C@H]1[C@@H](C(C)(C)O)CC[C@@]1(C)/C=C/c1ccc(O)cc1	82153084	LCKVCMDFSAGHIF-SWGORJCSSA-N	274.404	4.229	0	1	CIAF	
CC1(C)C=Cc2c(O)cc(/C=C/c3ccc(O)cc3)cc2O1	103211714	ZBHQSIOZNUAOPF-ONEGZZNKSA-N	294.350	4.452	0	1	CIAF	
C[C@@H]1CC[C@H]2[C@H](CC[C@]3(C)[C@H](O)CC[C@H]23)C1(C)C	169366331	GQKPWPHLHCHZMJ-CTMWFGIQSA-N	250.426	4.246	0	1	CIAF	
Cc1cc(-c2cc3c4c(cccc4n2)CC3)cnc1Cl	587209603	TZFUYPDDXDDBGS-UHFFFAOYSA-N	280.758	4.357	0	1	CIAF	
Fc1cnc(Cl)c(-c2cc3c4c(cccc4n2)CC3)c1	587213293	QFIROLXWFDDUFL-UHFFFAOYSA-N	284.721	4.188	0	1	CIAF	
O=C(O)c1nc2cccc3c2c(c1C1CCCCC1)CC3	587215763	USNMPTNOESLESE-UHFFFAOYSA-N	281.355	4.079	0	1	CIAF	
CC(C)(C)C[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587527842	WWWIDIFYNOMEOZ-CYBMUJFWSA-N	272.388	4.335	0	1	CIAF	
F[C@@H](CCN1CCc2ccccc2CC1)Cc1ccccc1	1857612096	CXVLJOUFQITMLT-FQEVSTJZSA-N	297.417	4.058	0	1	CIAF	
CC[C@@H](Cc1ccccc1)c1ccc(OCCN(C)C)cc1	1911584958	BEAQUSVQDKEQBI-SFHVURJKSA-N	297.442	4.363	0	1	CIAF	
CC(C)=CCc1c2occc2c(C)c2ccc(=O)oc12	2356719416	XWLUVSYTCOKRQM-UHFFFAOYSA-N	268.312	4.356	0	1	CIAF	
N=C(N)c1ccc2cc([C@@H]3C[C@H]3c3ccccc3)ccc2c1	6581941	NQRIWXVAIWPBEM-OALUTQOASA-N	286.378	4.395	0	1	CIAF	in-vivo
c1ccc(-c2nc(-c3ccccc3)c(-c3ccncn3)[nH]2)cc1	12365469	HBJKNJVTHNFOON-UHFFFAOYSA-N	298.349	4.201	0	1	CIAF	
Cc1ccc([C@@H]2c3ccccc3[C@H]3NCCC[C@H]32)cc1	27440675	APVSTFZRQYVDGA-IPMKNSEASA-N	263.384	4.181	0	1	CIAF	
O=C(O)CCCCCCC/C=C\CCCCCCO	33822265	RPQJFAIEPUKQHK-IWQZZHSRSA-N	270.413	4.301	0	1	CIAF	
Clc1ccc(C[C@H]2COc3ccccc3C2)cc1	42966553	BYUURPKRYNXTPT-CYBMUJFWSA-N	258.748	4.134	0	1	CIAF	
Clc1ccc(-c2nc(CNC3CCCC3)co2)cc1	72186122	KCJPYMPXVXSYHH-UHFFFAOYSA-N	276.767	4.027	0	1	CIAF	
C[n+]1cc(-c2cccc(-c3ccccc3)c2)nc2ccccc21	96915129	HHNUVUCVMRFSBM-UHFFFAOYSA-N	297.381	4.393	0	1	CIAF	
CCN(CC)[C@@H]1C(c2ccccc2)=C[C@@H]2CC[C@@H]1C2	100952751	YQUOFXAOGTXBME-KYJSFNMBSA-N	255.405	4.210	0	1	CIAF	
CCCCCN(C(=O)c1ccccc1C)c1ccccn1	299824341	HMFDOKPRNUQVSC-UHFFFAOYSA-N	282.387	4.227	0	1	CIAF	
Cc1c(Br)cc2nc(C3CCC3)[nH]c2c1C	586884984	UCKRTMGKYRBJSJ-UHFFFAOYSA-N	279.181	4.210	0	1	CIAF	
Cc1ccc2c(ccc3nc(-c4occ5c4CCC5)[nH]c32)n1	586904875	CLVNRCJDEBQYOH-UHFFFAOYSA-N	289.338	4.168	0	1	CIAF	
CC[C@H](C)C[C@]1(CC)CC(=O)c2cc(C)cc(N)c2O1	587403813	RMHOSEXLHYNVRD-APPDUMDISA-N	275.392	4.127	0	1	CIAF	
Cc1cc(C)cc([C@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1	587405348	KSARBJNQMYURLP-IBGZPJMESA-N	295.382	4.075	0	1	CIAF	
CC(C)=CC[C@@]1(C2CC2)CC(=O)c2cc(C)cc(N)c2O1	587406180	QNZWGUMWKIXJMC-SFHVURJKSA-N	285.387	4.048	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@H]([C@H](C)C(C)(C)C)CC2=O	587478290	BRAQQLJUUGJTGN-MEDUHNTESA-N	290.403	4.361	0	1	CIAF	
CCc1cccc2c3c([nH]c12)[C@](CC)(CC(=O)O)CCC3	26261474	ZZTDHTOLLTVHQT-SFHVURJKSA-N	285.387	4.189	0	1	CIAF	
O=C(O)CC/C=C\C[C@H]1[C@@H](c2cccnc2)[C@H]2CC[C@@H]1C2	29476014	WDQMLODRNDPFTE-XUNMCFPDSA-N	285.387	4.022	0	1	CIAF	
C[C@H](c1c[nH]c2ccccc12)N(O)Cc1ccccc1	59113338	XTLAFLBRIHKQRV-CYBMUJFWSA-N	266.344	4.120	0	1	CIAF	
CN1CC[C@]23CCCC[C@H]2[C@@H]1Cc1ccc(Cl)cc13	100642671	YCKWYXZBMJSNNJ-BHYGNILZSA-N	275.823	4.028	0	1	CIAF	
c1ccc2c(c1)[C@@H]1[C@H]3CCC[C@@H]3[C@H]2[C@@H]2CCCCN12	136429058	AZVQKVODWGHOBA-PEJOBZMASA-N	253.389	4.109	0	1	CIAF	
CC[C@H]1OCCC[C@H]1c1nc2cc(C)c(Cl)cc2[nH]1	586914600	WUGDFCMKZPFWCJ-QMTHXVAHSA-N	278.783	4.197	0	1	CIAF	
CCc1ccccc1NC(=O)c1nc2c(Cl)cccc2[nH]1	587240380	CXBOPNAHGXQNEV-UHFFFAOYSA-N	299.761	4.031	0	1	CIAF	
Cc1[nH]c2cc(Cl)c(F)cc2c1CN1CCCCC1	587632315	UHBBBIIBOLNDLR-UHFFFAOYSA-N	280.774	4.255	0	1	CIAF	
CCCOc1cccc(Cc2nc3cccc(C)c3[nH]2)c1	587778482	LGKYJYRDSCONAR-UHFFFAOYSA-N	280.371	4.251	0	1	CIAF	
CN(C/C=C/c1ccco1)Cc1cccc2ccoc12	653897485	WLAQPFIWLVLFIA-XVNBXDOJSA-N	267.328	4.171	0	1	CIAF	
c1ccc(Nc2ccnc3cc(-c4cn[nH]c4)ccc23)cc1	1772603740	NSTGGISRIQKDJO-UHFFFAOYSA-N	286.338	4.369	0	1	CIAF	
CCN(CC)c1ncnc2sc3c(c12)CCCCCC3	1857567894	CEQLJTQIIDJCLO-UHFFFAOYSA-N	289.448	4.197	0	1	CIAF	
O=C1Nc2ccc(Cl)cc2/C1=C/[C@@H]1CC=CCC1	213507	KWMAMSYWQBPZDM-GARZTLJTSA-N	259.736	4.032	0	3	CIAF	
COCc1cccc(-c2ccc3ccc(C)nc3c2)c1	28823054	JADKCVGREWVUKV-UHFFFAOYSA-N	263.340	4.357	0	1	CIAF	in-vivo
O=c1ccc2cc(-c3ccc(Cl)cc3)ccc2o1	66104171	LVOLKPRIJSQKEK-UHFFFAOYSA-N	256.688	4.113	0	1	CIAF	
C1=C(c2cnccc2-c2ccccc2)[C@@H]2CC[C@@H](CC1)N2	100034505	XEJZOIZREAEWFT-BEFAXECRSA-N	276.383	4.046	0	1	CIAF	
CC[C@@H](C)Oc1cc2c(c(C)c1OC)C=CC(C)(C)O2	103185308	RQTQZGFLXKFQKP-LLVKDONJSA-N	276.376	4.365	0	1	CIAF	
Cc1ccc([C@]2(C)C[C@@H](C)CC=C2C(=O)O)cc1C	142578605	UVPCEWQEXAICBZ-GTNSWQLSSA-N	258.361	4.002	0	1	CIAF	
C[C@H]1c2c([nH]c3c(Cl)cccc23)C[C@@H]2CCN(C)C[C@H]21	169373652	VEUXYGZLUPKDJO-MDZLAQPJSA-N	288.822	4.049	0	1	CIAF	
Fc1cc2[nH]c(-c3occ4c3CCC4)nc2cc1Cl	586905376	NDNKEURDIMNODG-UHFFFAOYSA-N	276.698	4.104	0	1	CIAF	
c1ccc(Cc2ncc(-c3nc4ccccc4[nH]3)s2)cc1	587021499	KQSWYYXKXONTEN-UHFFFAOYSA-N	291.379	4.277	0	1	CIAF	
Fc1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1	587153230	XFOSNDKLHWDPJH-WDEREUQCSA-N	288.272	4.251	0	1	CIAF	
CCOc1cc(-c2nc3ccc(F)cc3[nH]2)ccc1C	587778093	IZYHUPNNTWJPDK-UHFFFAOYSA-N	270.307	4.076	0	1	CIAF	
FC(F)(F)c1ccc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1	587967033	KPBITVYXGMNTEF-IQJOONFLSA-N	278.277	4.261	0	1	CIAF	
COc1ccc(NC(=O)C=Cc2ccccc2Cl)cc1	1857622037	JWGQZNCAVAYQER-UHFFFAOYSA-N	287.746	4.001	0	1	CIAF	
c1ccc(-c2cc3c(Nc4cccnc4)nccc3[nH]2)cc1	74387023	KJEBKVVMGVCAOU-UHFFFAOYSA-N	286.338	4.369	0	3	CIAF	
c1ccc(Nc2ncnc3ccc(-c4cccnc4)cc23)cc1	4258552	YWFSFRMYQRONTM-UHFFFAOYSA-N	298.349	4.435	0	1	CIAF	
CCC[C@H](C(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1	13682102	OIZUHURZTLEFGZ-CQSZACIVSA-N	299.336	4.153	0	1	CIAF	
Oc1ccc([C@@H]2CCN(CCCCc3ccccc3)C2)cc1	13805792	MJZJZUNXOKOGHN-LJQANCHMSA-N	295.426	4.204	0	1	CIAF	
CN(C)[C@@H]1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1	28819426	GFNMZMSNUJYADM-CYBMUJFWSA-N	274.795	4.319	0	1	CIAF	
Clc1ccc(-c2ccc(N3CCCCCC3)nc2)nc1	45299551	IYHPBGWFAPNESR-UHFFFAOYSA-N	287.794	4.177	0	1	CIAF	
Oc1ccc(CCC2=NO[C@H](CCc3ccccc3)C2)cc1	49068706	ONHQPMJJYHOEIW-LJQANCHMSA-N	295.382	4.103	0	1	CIAF	
C=CC(=O)Nc1ccc2c(c1)Sc1ccccc1N2C	64502335	GAZRTEPDMCXODM-UHFFFAOYSA-N	282.368	4.044	0	1	CIAF	
CCC1=C(O)C(C)(C)[C@H](c2ccc(Cl)cc2)OC1=O	104080722	MYHAROHYJJDOJK-ZDUSSCGKSA-N	280.751	4.186	0	1	CIAF	
C[C@H]1c2c([nH]c3cccc(Cl)c23)C[C@@H]2CCN(C)C[C@H]21	169725174	WSIMKDRRKSGKNF-WOPDTQHZSA-N	288.822	4.049	0	1	CIAF	
Cc1c(F)ccc2nc(-c3ccc4c(c3O)CCCC4)[nH]c12	586897799	KACWAMRQSAIMGS-UHFFFAOYSA-N	296.345	4.262	0	1	CIAF	
Fc1ccc(/C=C\c2nc3ccc(F)c(F)c3[nH]2)c(F)c1	587149642	OKGRUZLTDPGBLM-KXFIGUGUSA-N	292.235	4.290	0	1	CIAF	
O=C1C[C@]2(CCC[C@H]2C2CC2)Oc2c1ccc1c2CCCC1	587520690	AJJYBCIXXIBDFU-PXNSSMCTSA-N	296.410	4.480	0	1	CIAF	
COc1cc2c(cc1O)C=C[C@](C)(CCC=C(C)C)O2	9395	NBMKVODYFGDQKZ-KRWDZBQOSA-N	274.360	4.312	0	1	CIAF	biogenic
Cc1ccccc1NC1=Nc2ccc3ccccc3c2C1=O	3639774	PAOJZMLIWSXKKY-UHFFFAOYSA-N	286.334	4.487	0	1	CIAF	
CC1CCN([C@H](C)CCOc2ccc(Cl)cc2)CC1	13519907	OFACBUXYTXGWIR-CQSZACIVSA-N	281.827	4.229	0	1	CIAF	
CCC(=O)OC/C(C)=C/CC[C@]1(C)O[C@]2(C)C=C[C@H]1CC2	15153233	MQJPOSCYXGJLPQ-IUOWXXPRSA-N	292.419	4.180	0	1	CIAF	
C[C@@H]1[C@@H]2C3=CC=CC[C@@H]3[C@H](Cc3ccccc32)N1CC1CC1	102028571	GICXOEYJZFKTBZ-SFJXLCSZSA-N	291.438	4.312	0	1	CIAF	
CCCC1(c2nc3cc(C(F)(F)F)ncc3[nH]2)CCC1	586877956	YRQNFWKJWMJFNR-UHFFFAOYSA-N	283.297	4.199	0	1	CIAF	
Cc1c(Cl)ccc2nc(C3(c4ccccc4O)CC3)[nH]c12	586896315	AJOPCGCXBAXIRG-UHFFFAOYSA-N	298.773	4.310	0	1	CIAF	
CC[C@]1(c2cccc(C)c2)CC(=O)c2cc(C)cc(N)c2O1	587403840	RYGFJJMYITVTBQ-LJQANCHMSA-N	295.382	4.156	0	1	CIAF	
Nc1c(-c2ccc(Cl)cc2)[nH]c2cccc(F)c12	587632901	NCJUICGUSLKILU-UHFFFAOYSA-N	260.699	4.210	0	1	CIAF	
Clc1cccc(-c2cnn[nH]2)c1CCC1CCCC1	1857567178	PFAMADRBVMBNKM-UHFFFAOYSA-N	275.783	4.248	0	1	CIAF	
CC[C@@H]1OC(=O)CCCCCCCC=CCC=CC[C@H]1O	2356440527	FYQCXLILPFHHCJ-SJORKVTESA-N	294.435	4.306	0	1	CIAF	
C=Cc1c(C)c(O)cc2c1Oc1ccc(O)c(C)c1CC2	13459528	HTWJYYPUFBTBAW-UHFFFAOYSA-N	282.339	4.249	0	1	CIAF	
Cc1ccc([C@@H]2C[C@H]3CC[C@@H]([C@H]2c2cc(C)no2)N3C)cc1	26660314	JWOFBAPJYPWTNI-DFEOGRTESA-N	296.414	4.025	0	1	CIAF	
CN1CCc2cc(Cl)c(O)cc2[C@@H](C2=CCCCC2)C1	27321876	OMWXLIIUEOVDML-OAHLLOKOSA-N	291.822	4.118	0	1	CIAF	
O=C(/C=C/c1ccccc1)n1c(=S)oc2ccccc21	72112994	FSFGFGPKYCDLAC-ZHACJKMWSA-N	281.336	4.317	0	1	CIAF	
CN(CC1=CC[C@H]2C[C@@H]1C2(C)C)Cc1ccc(F)cc1	95563706	APCTUEIYSPKDSY-RDJZCZTQSA-N	273.395	4.250	0	1	CIAF	
CC(C)CCNC(=O)/C=C/C=C/C=C/c1cccs1	96938613	CDHCPJUXYQLWFD-IZMYCKBJSA-N	275.417	4.036	0	1	CIAF	
O=C1CC(=O)CC(CC(c2ccccc2)c2ccccc2)C1	102893972	ZMJWSLCBZBZKOO-UHFFFAOYSA-N	292.378	4.147	0	1	CIAF	
FC(F)(F)c1ccc2[nH]nc(-c3ccccc3)c2c1	164793112	QOXSBIQBAONBFO-UHFFFAOYSA-N	262.234	4.249	0	1	CIAF	
Cn1ccnc1SCCCCCCCCCCC(=O)O	169331239	PUSSEUTXUZLEQG-UHFFFAOYSA-N	298.452	4.108	0	1	CIAF	
Nc1oc2cnc(F)cc2c1Nc1ccc(F)c(Cl)c1	222811668	CKVKBHJDMPBKRF-UHFFFAOYSA-N	295.676	4.085	0	1	CIAF	
Cc1cc2[nH]c(-c3csc4ccc(O)cc34)nc2c(C)n1	587032012	FESMAUZKSDLPNQ-UHFFFAOYSA-N	295.367	4.162	0	1	CIAF	
Cc1ccc(/C=C\c2nc3cc(F)cc(F)c3[nH]2)cc1F	587146409	KWALBZOIPBSYRE-PLNGDYQASA-N	288.272	4.459	0	1	CIAF	
CC1(c2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)CC1	587207209	KAAFSQOERHUIEP-UHFFFAOYSA-N	285.346	4.498	0	1	CIAF	
c1ccc([C@H]2Cc3nc4cccc5c4c(c3C2)CC5)cc1	587215898	WLBFNJSZAKEPRX-OAHLLOKOSA-N	271.363	4.216	0	1	CIAF	
Cc1c(-c2ccc(F)c(F)c2)[nH]c2c(C(=O)O)cccc12	587637709	OIYJNBFICFLLAM-UHFFFAOYSA-N	287.265	4.120	0	1	CIAF	
COc1cccc(CCc2nc3cccc(Cl)c3[nH]2)c1	587931311	NRDJADYPEOQSPA-UHFFFAOYSA-N	286.762	4.010	0	1	CIAF	
CC/C(=C/c1nc2ccc(OC)nc2[nH]1)c1ccc(C)cc1	587966036	HANOJXYEHQQGMT-QBFSEMIESA-N	293.370	4.226	0	1	CIAF	
CC(C)=CCc1cc(C=Cc2cc(O)cc(O)c2)ccc1O	2356490244	BWCJJGGZRYKPID-UHFFFAOYSA-N	296.366	4.483	0	1	CIAF	
C[C@@H]1CCCN(CCSc2ccc(Cl)cc2)C1	4568478	WLHGUGCERBIOMC-GFCCVEGCSA-N	269.841	4.164	0	3	CIAF	
F[C@@H]1CCNC[C@H]1c1c(-c2ccccc2)[nH]c2ccccc12	3981534	QAMSRCBRYCCTDQ-HZPDHXFCSA-N	294.373	4.250	0	1	CIAF	
Oc1ccc2nc(-c3ccc(O)c4ccccc34)oc2c1	13583581	JOCGYNKOMBFRII-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	
Oc1onc(-c2cccs2)c1/C=C1/C=Nc2ccccc21	26489431	YEWQLVMEYMAAKW-NTMALXAHSA-N	294.335	4.365	0	1	CIAF	
CN(C)[C@@]1(C)Cc2ccccc2[C@H](c2ccccc2)C1	26570480	YWARPDQQESVVJE-OALUTQOASA-N	265.400	4.085	0	1	CIAF	
O=c1cc(-c2cccc(Cl)c2)oc2ccc(F)cc12	29555908	ZRKQHHNVLRRZFQ-UHFFFAOYSA-N	274.678	4.253	0	1	CIAF	
COCc1ccncc1-c1ccc2cc(OC)ccc2c1	40429006	KEAUPIRQRIXNOR-UHFFFAOYSA-N	279.339	4.057	0	1	CIAF	
CCc1ccc2[nH]cc(C(=O)CC3CCCCC3)c(=O)c2c1	45484211	DHCTXAJTYGCDTL-UHFFFAOYSA-N	297.398	4.244	0	1	CIAF	
Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1F	53314450	SFFLHOMUFWFHRI-UHFFFAOYSA-N	279.314	4.184	0	1	CIAF	in-vivo
CN1[C@H]2CC[C@@H]1C[C@H](c1ccccc1)[C@H]2c1ccccc1	58534645	URXGPOFPBIBVGT-YSTOQKLRSA-N	277.411	4.421	0	1	CIAF	
CCCCC[C@H](C)NCc1cc(-c2ccccc2)nn1C	72180093	NVCYJFFIVYRLPW-HNNXBMFYSA-N	285.435	4.146	0	1	CIAF	
FC(F)(F)c1cccc(NCc2nc3ccccc3[nH]2)c1	96922179	NWHWEHWQGADCCR-UHFFFAOYSA-N	291.276	4.194	0	1	CIAF	
COc1cccc2nc([C@]34CCC[C@H]3[C@H]3CC[C@H]4C3)[nH]c12	586884433	PTWWNRHNAAUGIA-RSLFNQERSA-N	282.387	4.039	0	1	CIAF	
Cc1ccc([C@H](C)[C@H](O)c2nc3cc(C)c(F)cc3[nH]2)cc1	586894006	XIQKRWHICLICTH-SJCJKPOMSA-N	298.361	4.156	0	1	CIAF	
CC[C@H]1OCCC[C@@H]1c1nc2cc3ccccc3cc2[nH]1	586911853	MQZAKCAQGDBPTI-WMLDXEAASA-N	280.371	4.389	0	1	CIAF	
Cc1cc2nc(-c3sc(C4CC4)nc3C)[nH]c2cc1F	587011167	DJZSWZPHMDGKRJ-UHFFFAOYSA-N	287.363	4.320	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1Cc1ccc(F)cc1	587634632	NGITTXJCIYSSEY-UHFFFAOYSA-N	257.283	4.345	0	1	CIAF	
COc1cccc(C)c1-c1nc2ccc(SC)cc2[nH]1	587787134	KEECBWWKCHJZNP-UHFFFAOYSA-N	284.384	4.269	0	1	CIAF	
CC[C@@H](C)c1nc2cc(F)cc(C(F)(F)F)c2[nH]1	587955014	DXIZCSLHNQPGBO-ZCFIWIBFSA-N	260.234	4.234	0	1	CIAF	
CC/C(=C\c1nc2cc(OC)ncc2[nH]1)c1ccc(C)cc1	587965970	FAOSRMQJRQWBBZ-UKTHLTGXSA-N	293.370	4.226	0	1	CIAF	
CC(C)(C)[C@H](C(=O)Oc1ccccc1)c1ccccc1	36387607	WOEYBMVWJMYPOM-INIZCTEOSA-N	268.356	4.422	0	3	CIAF	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(C(N)=O)CCC[C@@]21C	169367955	AKKQGFKWEDCWJK-IHPCNDPISA-N	299.458	4.306	0	3	CIAF	in-vitro
CC[C@@H]1Oc2c(ccc(O)c2C)-c2ccc(O)c(C)c21	3987048	IAFZPZLQCDKQGG-HNNXBMFYSA-N	270.328	4.225	0	1	CIAF	in-vivo
C[C@H]1C(=O)[C@H](C)[C@H](c2cccs2)N[C@@H]1c1cccs1	6576672	MUTNIEJDQJDXMD-MHWZDGSBSA-N	291.441	4.037	0	1	CIAF	
C[C@@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@H]23)[C@@]2(C)C=CC(=O)C=C12	14946841	BWNQBQAKVQVBHH-RPHLAZEVSA-N	298.426	4.109	0	1	CIAF	
O=C(O)Cc1ccc2cc(-c3ccccc3)ccc2c1	39212935	HIKNKPVCDKOUFM-UHFFFAOYSA-N	262.308	4.134	0	1	CIAF	
c1ccc([C@@H](C2C[C@@H]3C[C@H]3C2)N2CCCCC2)cc1	101616425	ZNUHCCMRLCJRTH-BQFCYCMXSA-N	255.405	4.260	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC[C@]1(C)[C@H]2COC(=O)[C@@H]21	103014508	XYKJDLVRFKVNJG-IYCFBSGCSA-N	262.393	4.268	0	1	CIAF	
Cc1c(-c2ccccc2Cl)oc2ccccc2c1=O	103214532	SOQDGVJNSPAJQS-UHFFFAOYSA-N	270.715	4.422	0	1	CIAF	
CC1(C)N[C@@H]2C[C@@]3(C=Nc4ccccc43)[C@]3(C)CC[C@H]1C[C@H]23	238745528	OHXDSOCCYBBGAP-SWSAAOHUSA-N	294.442	4.217	0	1	CIAF	
Cc1ccc(SCc2nc3cc(F)cnc3[nH]2)c(C)c1	586963472	JTQKMWYFVRSYQL-UHFFFAOYSA-N	287.363	4.006	0	1	CIAF	
Cc1ccc(SCc2nc3ccc(O)cc3[nH]2)c(C)c1	586964350	ARGUIVCXQKSSMU-UHFFFAOYSA-N	284.384	4.178	0	1	CIAF	
CCCc1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586991978	SFGWGENBZXAGOQ-UHFFFAOYSA-N	289.334	4.104	0	1	CIAF	
CNc1cc(Cl)ccc1-c1nc2ccc(C)cc2[nH]1	587065992	CQAQNWLXPNRFRG-UHFFFAOYSA-N	271.751	4.233	0	1	CIAF	
C[C@@H](CCCCC(=O)O)c1cc2c3c(cccc3n1)CC2	587215312	LHRDICQSOVDFRI-LBPRGKRZSA-N	283.371	4.082	0	1	CIAF	
O=C(c1coc2ccc(Cl)cc12)[C@H]1COc2ccccc21	587277783	BQKSIRYBWMYGNW-ZDUSSCGKSA-N	298.725	4.445	0	1	CIAF	
COc1cccc([C@H](C)Cc2nc3cc(C)c(F)cc3[nH]2)c1	587933228	ZZJNJLNCRJXDKW-LLVKDONJSA-N	298.361	4.365	0	1	CIAF	
CC(=O)O[C@@H]1C=C(C)[C@H]2CC(=C(C)C)C[C@@H]2[C@H](C)C1	3875811	UAVFEMBKDRODDE-BASLNEPJSA-N	262.393	4.267	0	1	CIAF	in-man
COc1c(C(=O)c2ccccc2)oc2c1ccc1occc12	13436878	IOMYTSYGOQQBAH-UHFFFAOYSA-N	292.290	4.419	0	1	CIAF	
CN(C)[C@@H]1CCc2ccccc2[C@H](c2ccccc2)C1	13557298	WUBABGHLEBDGMP-MJGOQNOKSA-N	265.400	4.085	0	1	CIAF	
CC(=O)OC[C@@H]1CC[C@]23CCC[C@]12C(C)=CC3(C)C	86053121	MBPGMPUGXJNLPD-XIRDDKMYSA-N	262.393	4.102	0	1	CIAF	
CCOC(=O)Nc1ncc(-c2ccccc2)c(C(C)(C)C)n1	169318536	ZFTYMIIPYPVHSO-UHFFFAOYSA-N	299.374	4.010	0	1	CIAF	
OCCCCCC[C@@H]1CC[C@@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1	231931961	OPEALXSBJSNYAZ-QSAAJNHFSA-N	262.437	4.248	0	1	CIAF	
Clc1ccccc1CCc1nc2ccnc(Cl)c2[nH]1	587059035	LHBIEMWBABNXNM-UHFFFAOYSA-N	292.169	4.050	0	1	CIAF	
Cc1cc(F)c2[nH]c(CCc3ccccc3Cl)nc2c1	587059354	OVCSHGLGKMTNPH-UHFFFAOYSA-N	288.753	4.449	0	1	CIAF	
Cc1ccc2nc(COC/C=C\c3ccccc3)[nH]c2c1	587781094	OYBBAAKBQBBDMK-YVMONPNESA-N	278.355	4.101	0	1	CIAF	
Cc1cc2c(cc1F)[C@@](C)(C[C@@H]1C[C@H]3CC[C@H]1C3)NCC2	962375568	OBEGTZSATHPHPZ-IWKLRQMXSA-N	287.422	4.321	0	1	CIAF	
O=C(CN1[CH]C=CC(Cc2ccccc2)=C1)c1ccccc1	2356849457	DZQKTNIFDJSTEH-UHFFFAOYSA-N	288.370	4.029	0	1	CIAF	
O=C(/C=C/c1ccccc1)c1ccc(-n2cccc2)cc1	34460417	AGVKKGKHQIVKRW-MDWZMJQESA-N	273.335	4.373	0	1	CIAF	
CC(C)=CCC/C(C)=C/[C@H]1ON=C(c2ccco2)O1	72116567	HQCSKLJPGBMBJU-IEZBTEQYSA-N	261.321	4.007	0	1	CIAF	
CC[C@@H](C)Nc1cc(Oc2cccc(Cl)c2)ncn1	82067575	UYMNQEJHCPYBKO-SNVBAGLBSA-N	277.755	4.133	0	1	CIAF	
c1ccc(CNCC[C@@H]2CCCc3sccc32)cc1	96285548	LPRDAVWEILAQBO-HNNXBMFYSA-N	271.429	4.348	0	1	CIAF	
C=Cc1ccc(-c2nc3c(F)cc(F)cc3[nH]2)cc1	586881741	OSXRBKRMKHRCRK-UHFFFAOYSA-N	256.255	4.151	0	1	CIAF	
COc1cncc2nc(-c3c(C)ccc4ccccc34)[nH]c12	586883780	NUMQDUVPVFBCLA-UHFFFAOYSA-N	289.338	4.095	0	1	CIAF	
CC[C@@H]1CCC[C@H]([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)C1	587404718	HCESZYRPXBMYNH-IGCXYCKISA-N	287.403	4.127	0	1	CIAF	
CC[C@H](C)[C@@H]1CC[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1	587408583	QCGNQYJXDIBPQJ-JCGVRSQUSA-N	287.403	4.127	0	1	CIAF	
CC/C(=C/c1nc2cnccc2[nH]1)c1ccc(C)cc1	587969218	ZSEGJVNCJTWTBK-RAXLEYEMSA-N	263.344	4.217	0	1	CIAF	
CC(=O)Nc1ccc(O[C@H](C)c2ccccc2)c(Cl)c1	1857636698	VEJOPZILHCUNGU-LLVKDONJSA-N	289.762	4.438	0	1	CIAF	
COc1c(C/C=C(\C)CCC(=O)O)cc(Cl)c(C)c1C	13759753	TZCOTPGFKNEVOI-BJMVGYQFSA-N	296.794	4.319	0	1	CIAF	
Cc1cccc2c1Oc1ccccc1[C@@H]2SCCCN	25966441	PXXALRFKQWAAFL-KRWDZBQOSA-N	285.412	4.272	0	1	CIAF	
CCn1c2c(c3cc(O)ccc31)CCc1ccccc1-2	27303669	PHGUSYXQYFYLHW-UHFFFAOYSA-N	263.340	4.132	0	1	CIAF	
NC[C@H]1C[C@@H]1c1ccccc1-c1cc2ccccc2o1	34893653	XSIQBHMWGCRUBA-CJNGLKHVSA-N	263.340	4.162	0	1	CIAF	
Clc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)O2)cc1	45505856	SVVLVDLCRMQTPX-AWEZNQCLSA-N	294.137	4.401	0	1	CIAF	
COc1ccc2[nH]c3c(C)c4c(c(C)c3c2c1)CN(C)C=C4	53149560	QRFYBUZRQYAXAV-UHFFFAOYSA-N	292.382	4.363	0	1	CIAF	
C[C@@H](CO)[C@@H]1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@H]13	59778690	NEAZCCULCHXYSI-PQKJENKHSA-N	264.453	4.494	0	1	CIAF	in-vitro
CCCCCC[C@]12CCN(C)[C@@H](Cc3ccc(O)cc31)C2	101256990	GVUCEOAWGMPHTH-QFBILLFUSA-N	287.447	4.251	0	1	CIAF	
CC(=O)CC/C=C(\C)CC[C@@H]1C(C)=CC[C@H](O)C1(C)C	140384798	DDVNUHLHDWACFY-NQADVFLWSA-N	278.436	4.435	0	1	CIAF	
CCCC[C@H]1CC[C@H](C(=O)Oc2ccc(O)cc2)CC1	238787386	MIHPYTWJHOMNGR-OKILXGFUSA-N	276.376	4.294	0	1	CIAF	
Cc1ccnc2[nH]c(-c3cc4ccccc4c(Cl)n3)nc12	587086176	VVSUCZCMNMKOSN-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
Fc1ccc2[nH]cc(Cc3nc4ccc(Cl)cc4[nH]3)c2c1	587175668	XMMOPKFOZUBPPC-UHFFFAOYSA-N	299.736	4.428	0	1	CIAF	
c1ccc2oc(-c3cc4c5c(cccc5n3)CC4)nc2c1	587212665	PVROGXMAEOULNX-UHFFFAOYSA-N	272.307	4.142	0	1	CIAF	
CC(C)c1c(-c2cccnc2)[nH]c2cccc(F)c12	587636942	QIXYDHUBGVJRFA-UHFFFAOYSA-N	254.308	4.492	0	1	CIAF	
c1csc(-c2cnc3cnc(-c4ccsc4)cn23)c1	653752910	LROHPKOTPCWHFT-UHFFFAOYSA-N	283.381	4.186	0	1	CIAF	
Cc1ccc([C@@H](C)COC(=O)C=Cc2ccccc2)c(O)c1	2356674416	HKJXKYNIUODVLN-HNNXBMFYSA-N	296.366	4.061	0	1	CIAF	
CCOCc1c2c(c(O)c3occ(C)c13)CCC[C@H]2C	2356824697	GXOYEIHAHWMTBJ-SNVBAGLBSA-N	274.360	4.423	0	1	CIAF	
COc1cc2cnc(C3=CCCCC3)cc2cc1OC	61968991	PQRMSGHWVCQSNX-UHFFFAOYSA-N	269.344	4.209	0	3	CIAF	
Oc1cc2c(cc1CCCSc1ccccc1)OCC2	3804772	PLXLXVWMGWDNSB-UHFFFAOYSA-N	286.396	4.052	0	1	CIAF	
CCCN1Cc2cc3c(cc2-c2cccc(CC)c21)OCO3	28641744	IRRPEHGVOBADRA-UHFFFAOYSA-N	295.382	4.375	0	1	CIAF	
O=c1cc(NC2CCCCC2)cc(-c2ccccc2)o1	71316417	QLVDQPNOWQZJGE-UHFFFAOYSA-N	269.344	4.051	0	1	CIAF	
Clc1ccc(-c2cnc(NC3CCCCC3)[nH]2)cc1	72113327	FRRZVYWMLPJADA-UHFFFAOYSA-N	275.783	4.475	0	1	CIAF	
Oc1ccc(Nc2ncc(-c3cccc(Cl)c3)o2)cc1	84466030	SFXSAGRIZMPLEI-UHFFFAOYSA-N	286.718	4.444	0	1	CIAF	
CCCSc1ccc2nc(C(F)(F)F)[nH]c2c1	138738742	APBBVTJUVQEYQY-UHFFFAOYSA-N	260.284	4.084	0	1	CIAF	
O=C(O)CCCCC[C@@H]1CC[C@H]2[C@@H]3[C@H]4CC[C@H]4[C@H]3[C@@H]2C1	231930440	AYMKDPCMEDAVJJ-UMAXZENGSA-N	276.420	4.340	0	1	CIAF	
CC(C)(C)c1ccc2nc(-c3ccc(F)c(F)c3)[nH]c2n1	587145924	VSHMDRFHHCQBKD-UHFFFAOYSA-N	287.313	4.201	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3ccc(F)cc3[nH]2)c1	587160549	DFGOAHGSSWKZAZ-CHWSQXEVSA-N	270.282	4.112	0	1	CIAF	
CC1=CC[C@H](C[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)C1(C)C	587407144	XPRLLZQWSJMMOS-ZIAGYGMSSA-N	299.414	4.294	0	1	CIAF	
CC/C=C\C[C@H]1CC(=O)c2ccc(O)c(CCC)c2O1	587480452	KJZUVIKUBDLKLD-FJOGCWAESA-N	274.360	4.035	0	1	CIAF	
CC(C)c1c(CC(=O)C(F)(F)F)[nH]c2cc(F)ccc12	587633748	KVACGWWPTXFHQT-UHFFFAOYSA-N	287.256	4.104	0	1	CIAF	
CC[C@@H](C)c1ccc2[nH]c(C)c(-c3cnccn3)c2c1	587643718	IVOZYVJBXCPOLY-LLVKDONJSA-N	265.360	4.447	0	1	CIAF	
COc1cc(-c2ccccc2C(F)(F)F)nn1C(C)C	587863233	VQGGBRJZWDJKOO-UHFFFAOYSA-N	284.281	4.158	0	1	CIAF	
CC(C)Oc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3	3806276	ZLJPTHIRPRJHFG-HOJAQTOUSA-N	299.458	4.162	0	1	CIAF	
c1ccc2c(c1)CCC[C@@H]2CCCN1CCCCC1	13759833	ATEDSMZPEGWBHY-QGZVFWFLSA-N	257.421	4.373	0	1	CIAF	
Cc1ccc(Sc2cccc3sc(C(N)=O)cc23)cc1	13862318	ZXSNJMQNZVKFAI-UHFFFAOYSA-N	299.420	4.460	0	1	CIAF	
CC(C)[C@@H](C(=O)Nc1cccnc1)c1ccc(Cl)cc1	15096842	ILCJEENXGVKZEJ-OAHLLOKOSA-N	288.778	4.113	0	1	CIAF	
CCCC(=N)C1=C(O)C[C@H](C[C@H](C)SCC)CC1=O	18285320	HITMLPXCKXYULH-QWRGUYRKSA-N	283.437	4.129	0	1	CIAF	
COCN1C=Cc2c(c(C)c3c([nH]c4ccccc43)c2C)C1	26274780	JUKJVXAKPMBKMS-UHFFFAOYSA-N	292.382	4.328	0	1	CIAF	
Oc1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1	28571224	KZMOBYGIRBRCFV-UHFFFAOYSA-N	268.337	4.493	0	1	CIAF	in-vivo
CN(C)Cc1cnccc1Oc1ccc(Cl)cc1Cl	29048208	JTDKALUSBWIJPG-UHFFFAOYSA-N	297.185	4.242	0	1	CIAF	
CCC(=O)N1N=C(c2ccc(C)cc2)C[C@@H]1c1ccccc1	39932762	MXAHFTJVXFIACF-GOSISDBHSA-N	292.382	4.083	0	1	CIAF	
CN1C[C@H]2[C@@H](c3ccccc3)c3cc(Cl)ccc3C[C@H]2C1	40163455	ZHKXDUQRKZQCQV-IPELMVKDSA-N	297.829	4.206	0	1	CIAF	
c1ccc(C[C@]2(c3ccc4sccc4c3)CCNC2)cc1	40423908	VVROCSNBKQTQEO-LJQANCHMSA-N	293.435	4.375	0	1	CIAF	in-vivo
Cc1ccc(C)c(OCCn2c(=S)[nH]c3ccccc32)c1	41502264	KUIZWKZWGQQMMB-UHFFFAOYSA-N	298.411	4.395	0	1	CIAF	
Cc1ccc(/C=C2\OC(=O)c3c2cc(C)[nH]c3=S)cc1	45497653	JSXCUZINASZNGU-JYRVWZFOSA-N	283.352	4.030	0	1	CIAF	
O=C(/C=C/C=C/C=C/c1cccs1)N1C=CCCC1	96938615	PQZFVGYQXOZIIR-DEVQJBAHSA-N	271.385	4.010	0	1	CIAF	
CNC[C@H]1[C@H]2CC[C@@H](C2)[C@H]1c1ccc2ccccc2c1	102356721	PORDAYLSLHLTRQ-DSLXNQLJSA-N	265.400	4.189	0	1	CIAF	
Cn1ccc2c(N3CCCCCC3)cc3c(c21)[C@@H]1CC[C@@H]3O1	102872104	CZCFRFCDLWGKMU-IRXDYDNUSA-N	296.414	4.465	0	1	CIAF	
COc1ccc2c(c1)CCc1c(-c3ccc(F)cc3)noc1-2	169348326	UJXFZERSYARWAQ-UHFFFAOYSA-N	295.313	4.255	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cccc(C(F)(F)F)c2[nH]1	586893420	XOAJYFMVGWNZCC-NOZJJQNGSA-N	268.282	4.485	0	1	CIAF	
Cc1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3)[nH]c2c1	587161681	PEXPHJNMFPOOPV-ZIAGYGMSSA-N	266.319	4.282	0	1	CIAF	
CC1=Cc2nc3cccc4c3c(c2C1)-c1ccccc1C4=O	587206634	FWAHTYYIYPLJAW-UHFFFAOYSA-N	283.330	4.406	0	1	CIAF	
Cc1csc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)n1	587534774	FOBHLHBITPTMNR-HNNXBMFYSA-N	299.395	4.037	0	1	CIAF	
COc1cccc(-c2c(C)[nH]c3cc(Cl)c(F)cc23)n1	587632394	WEIIALFLASGBMT-UHFFFAOYSA-N	290.725	4.339	0	1	CIAF	
Cc1ccc([C@H]2c3cc(O)ccc3[C@@H]3[C@H]2CCCN3C)cc1	2017650	SPIAGQKDAKNOMM-DFQSSKMNSA-N	293.410	4.229	0	1	CIAF	
Fc1ccc([C@@H]2SC3(CCNCC3)c3ccccc32)cc1	27870735	MEYLFCVUZSVZRW-KRWDZBQOSA-N	299.414	4.241	0	1	CIAF	
Oc1ccc(-c2ccc(-c3cccc(O)c3)s2)cc1	40847645	PKHBRBMFZXTMIS-UHFFFAOYSA-N	268.337	4.493	0	1	CIAF	in-vivo
Cc1ccc([C@H](CCn2ccnc2)Oc2ccccc2)cc1	40862775	QDCVYIKRAWPFEA-IBGZPJMESA-N	292.382	4.402	0	1	CIAF	
CN1[C@H]2CC[C@H]1[C@@H](c1ccccc1)[C@@H](c1ccccc1)C2	100378704	URXGPOFPBIBVGT-YRPNKDGESA-N	277.411	4.421	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(OC)c(Cl)cc2[nH]1	586886974	DZLFQSQBANUIHQ-CLAHSXSESA-N	264.756	4.129	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](CC[C@@H]1C[C@H]3CC[C@H]1C3)O2	587406847	WIXMFWIEMNEKMW-XQLPTFJDSA-N	299.414	4.127	0	1	CIAF	
CC1([C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)CC1	587521281	DYPPAMSAHFEGKZ-GOSISDBHSA-N	270.372	4.089	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2ccccc2[nH]1	587956021	YAHJVDVXGZQQEC-UHFFFAOYSA-N	250.345	4.197	0	1	CIAF	
CCCC/C=C/c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	587966955	ZUWHNPFAYJKCHU-AATRIKPKSA-N	280.274	4.088	0	1	CIAF	
CC(C)C=COc1c2ccoc2cc2oc(=O)ccc12	2356575059	ZPSAEGUNYMEKBP-UHFFFAOYSA-N	270.284	4.088	0	1	CIAF	
c1ccc(Oc2ccc3c(-c4cccnc4)noc3n2)cc1	206054784	CNJDZNWCOQNOBO-UHFFFAOYSA-N	289.294	4.077	0	3	CIAF	
Cc1nc2ccccn2c1CSCc1ccccc1	17526	RXZCZFHNAFGWFC-UHFFFAOYSA-N	268.385	4.076	0	1	CIAF	
C[C@H](Cc1ccc(O)cc1)[C@H](C)Cc1ccc2c(c1)OCO2	29056213	USIMVYHZXYVIRF-ZIAGYGMSSA-N	298.382	4.178	0	1	CIAF	
C[C@H](CCCN(C)C)Nc1ccnc2cc(Cl)ccc12	40980933	VCXOLFPFGBSDQF-GFCCVEGCSA-N	291.826	4.030	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2C[C@@H](F)[C@@H]1N2C	100788686	IADBQJBYXQKMJN-ZHCJQAHYSA-N	279.374	4.140	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2cc(Cl)cc(F)c2[nH]1	586886028	BAHZKNJVOAYBCU-OQPBUACISA-N	252.720	4.259	0	1	CIAF	
CC[C@H]1OCCC[C@H]1c1nc2cc3ccccc3cc2[nH]1	586911852	MQZAKCAQGDBPTI-RHSMWYFYSA-N	280.371	4.389	0	1	CIAF	
Cc1ccc2nc(CSCc3ccsc3)[nH]c2c1	587025121	HIUBSPQIWQRMKS-UHFFFAOYSA-N	274.414	4.366	0	1	CIAF	
Fc1cccc(F)c1-c1cc2c3c(cccc3n1)CC2	587210074	DDEHOEBTSZKKAH-UHFFFAOYSA-N	267.278	4.279	0	1	CIAF	
Cc1c2c(nc3c1oc1ccccc13)-c1c(N)cccc1C2	587210535	DEGODIVNPVSIBU-UHFFFAOYSA-N	286.334	4.443	0	1	CIAF	
CC[C@H](C)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587522611	JGZVXWKVAJHAEB-KPZWWZAWSA-N	272.388	4.335	0	1	CIAF	
FC(F)(F)c1cc(-c2cncnc2)cc(C(F)(F)F)c1	653903305	DFMGJPSNJKSIKO-UHFFFAOYSA-N	292.182	4.181	0	1	CIAF	
CC1(C)[C@H]2CC[C@@H]3CCC[C@@H]4CC(C(=O)O)=C(C2)[C@@]341	2356605352	CMNAVJSNVLETEN-KVFJLYFUSA-N	260.377	4.014	0	1	CIAF	
Cc1cc(Cl)cc(C)c1OCCCCCn1ccnc1	2902929	JFUUICKSJOTRHS-UHFFFAOYSA-N	292.810	4.403	0	3	CIAF	
CCCN(CCc1ccsc1)CCc1ccsc1	13474740	KBDGMPYTNATHKA-UHFFFAOYSA-N	279.474	4.307	0	1	CIAF	
CCN(CCCCc1ccccc1)CCc1ccc(O)cc1	13781001	CJODMSRSFMFSCO-UHFFFAOYSA-N	297.442	4.280	0	1	CIAF	in-vivo
COc1cc(Cl)cc2c1Oc1ccc(C)cc1CCN2	26384783	RTLXWYMXKCDDEE-UHFFFAOYSA-N	289.762	4.417	0	1	CIAF	
CCC[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(CCC)CCN2C	26387276	LGTRRAAIUFJICU-BHIYHBOVSA-N	287.447	4.107	0	1	CIAF	
CSc1cc(/C=C/C2=C(C)CCCC2(C)C)nc(N)n1	28712572	KONHYDZYVNETNW-BQYQJAHWSA-N	289.448	4.321	0	1	CIAF	
CC[C@H](C)[C@@H]1/C=C/CCCC(=O)N1Cc1ccc(C)cc1	38140557	CRLVLPNMCOKTOS-VYOWTIGJSA-N	285.431	4.478	0	1	CIAF	
CCn1c2cc(OC(C)C)ccc2c2ccnc(C)c21	95596334	AQKDGKDKGVXBDK-UHFFFAOYSA-N	268.360	4.305	0	1	CIAF	
CCCCOCCOc1ccc(CC(C)(C)C)cc1	103183559	HDEKICRLUDWPAH-UHFFFAOYSA-N	264.409	4.471	0	1	CIAF	
Cc1ccc(-c2ccc(-c3nc4ccncc4[nH]3)cc2)o1	586902867	HLVPIHCDIJFNKL-UHFFFAOYSA-N	275.311	4.193	0	1	CIAF	
COc1c(F)ccc(F)c1-c1nc2ccc(Cl)cc2[nH]1	587132626	GDUCAIIUFAVTSN-UHFFFAOYSA-N	294.688	4.170	0	1	CIAF	
CC[C@H](Oc1ccccc1F)c1nc2ccc(F)cc2[nH]1	587156290	SRYSOMZXLPPCKG-AWEZNQCLSA-N	288.297	4.371	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1coc3ccccc13)O2	587408006	GHXOVQNFLFZLFT-QGZVFWFLSA-N	293.322	4.030	0	1	CIAF	
CS[C@@H](C)C[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587533834	WKLWCODYMCBFBT-AAEUAGOBSA-N	290.428	4.041	0	1	CIAF	
Fc1ccc2c(-c3ccccn3)c(C(F)(F)F)[nH]c2c1	587634217	UUJBDIVBMURSJQ-UHFFFAOYSA-N	280.224	4.388	0	1	CIAF	
COc1ccc(-c2nc3ccc(C)c(C)c3[nH]2)c(OC)c1C	587788247	SOJQFIMVBVDDPS-UHFFFAOYSA-N	296.370	4.172	0	1	CIAF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@H]([C@H]2C[C@H]3C=C[C@@H]2C3)N1	962949749	QQNRBNCBKQCNHT-CNRSXMKCSA-N	292.426	4.346	0	1	CIAF	
CCCCN1CCC2=C(CCCc3ccccc32)C1	13455469	WYJFAAMABHSKFH-UHFFFAOYSA-N	255.405	4.282	0	1	CIAF	
C[C@@]12c3ccccc3[C@@H]([C@H]3CCC[C@H]31)N1CCCC[C@@H]12	26496691	PYEGEVOUDUTFPP-SXXASDTRSA-N	267.416	4.283	0	1	CIAF	
CC(C)n1c(-c2cccc(Cl)c2)nc(=O)c2ccccc21	27641366	PSCHKWCSZOODCY-UHFFFAOYSA-N	298.773	4.298	0	1	CIAF	
CCCCOCCOc1ccc(OC(CC)CC)cc1	103184542	XPNCXPSNYPZARP-UHFFFAOYSA-N	280.408	4.450	0	1	CIAF	
CCC[C@@H](CC(C)C)NC(=O)c1ccc2oc(C)nc2c1	114428364	GDDYTLMPVYURLD-AWEZNQCLSA-N	288.391	4.081	0	1	CIAF	
Cc1sc2ccc(Cl)cc2c1[C@@H]1C=CNC=N1	205564249	XWVQTIXZWHNQJP-NSHDSACASA-N	262.765	4.049	0	1	CIAF	
FC(F)(F)[C@H]1C[C@@H]1c1nc2ccc3c(c2[nH]1)CCCC3	587092726	GAEKVRVXKYFYHW-QWRGUYRKSA-N	280.293	4.108	0	1	CIAF	
COc1ncc(F)cc1-c1nc2cc(C(C)(C)C)ccc2[nH]1	587176075	LSUYMGBCQYAPET-UHFFFAOYSA-N	299.349	4.070	0	1	CIAF	
CCCC[C@H](CC)[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587404241	CUHSNZJWZVOZCO-BLLLJJGKSA-N	275.392	4.127	0	1	CIAF	
O=C1C[C@@]2(CCC23CCC3)Oc2c1ccc1c2CCCC1	587529036	IDBMLSNLYCWWBB-LJQANCHMSA-N	282.383	4.234	0	1	CIAF	
Cc1c(-c2cnn(C)c2C)[nH]c2c(C)cc(Cl)cc12	587626780	HZSRPMFOYUVAFY-UHFFFAOYSA-N	273.767	4.147	0	1	CIAF	
Cc1ccc(NC(=O)c2c(C)[nH]c3cc(F)ccc23)cc1C	587635784	SIAIOUGZHILCCC-UHFFFAOYSA-N	296.345	4.485	0	1	CIAF	
c1c(CNC23CC4CC(CC(C4)C2)C3)noc1C1CCC1	653716356	OFLRTHVMBHTPFQ-UHFFFAOYSA-N	286.419	4.001	0	1	CIAF	
C=Cc1ccc(C[C@]2(C)C(=O)Nc3c(Cl)cccc32)cc1	61906717	UFTLMBOVIADFPH-SFHVURJKSA-N	297.785	4.436	0	3	CIAF	
CCCC(=O)Nc1c2c(nc3ccccc13)CCC1(CC1)C2	14049	JNTJDSDHWYPOIT-UHFFFAOYSA-N	294.398	4.242	0	1	CIAF	
CN(CC1CC1)[C@@H]1C=C(c2ccccc2)c2ccccc2C1	26274344	LLSZAQGKLRULLS-IBGZPJMESA-N	289.422	4.385	0	1	CIAF	
Cc1ccc(Oc2cccc(Cl)c2C)c(CC(=O)O)c1	28766623	IGVZLLSZXJGPSE-UHFFFAOYSA-N	290.746	4.376	0	1	CIAF	
Fc1cccc(Oc2cncc(NCc3ccccc3)n2)c1	82068812	JKRJPPLWFVVXKJ-UHFFFAOYSA-N	295.317	4.020	0	1	CIAF	
CC[C@H](C)Nc1cc(-c2cc(Cl)ccc2OC)ncn1	82161457	CUVVZSZQYYCVDC-JTQLQIEISA-N	291.782	4.016	0	1	CIAF	
Clc1ccc(O[C@@H](c2ccccc2)[C@H]2CCNC2)cc1	95587267	FDZMWAFQMOJQFO-YOEHRIQHSA-N	287.790	4.070	0	1	CIAF	
CC(C)=CN1CCn2c(=S)[nH]c3cc(Cl)cc(c32)C1	101644055	LAHKALPIMNSHSY-UHFFFAOYSA-N	293.823	4.092	0	1	CIAF	
Cc1ccc(Nc2cc(C)nc3ccc4nc[nH]c4c23)cc1	169318320	KLPKGMCXLBYOQN-UHFFFAOYSA-N	288.354	4.472	0	1	CIAF	
CCCC/C=C/CC(=O)CCc1ccc(O)c(OC)c1	238751661	LVCXAKWFQYYXLU-VOTSOKGWSA-N	276.376	4.039	0	1	CIAF	
CCc1ccc(-c2nc3cc(OC)ccc3[nH]2)cc1CC	586880461	ZJWRKPZBZMPBFP-UHFFFAOYSA-N	280.371	4.363	0	1	CIAF	
Oc1cccc2[nH]c(-c3ccc(C4CCC4)cc3)nc12	586880565	MNCZAXZUUKAEDA-UHFFFAOYSA-N	264.328	4.203	0	1	CIAF	
C[C@H]1CCO[C@H](c2nc3ccc(C(C)(C)C)cc3[nH]2)C1	586917646	UGTPRLXQASSNKX-NHYWBVRUSA-N	272.392	4.348	0	1	CIAF	
COC(=O)CCCCCCC(=O)c1coc2ccccc12	587280612	NAZFAYJRJQNDPQ-UHFFFAOYSA-N	288.343	4.129	0	1	CIAF	
CC1=C(C)C[C@H]([C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1	587405781	NHEOPDALZFNWFY-CXAGYDPISA-N	285.387	4.048	0	1	CIAF	
CC[C@H](C)c1nc2cc(C)cc(Br)c2[nH]1	587955644	KFAWFERYCDUHCH-QMMMGPOBSA-N	267.170	4.147	0	1	CIAF	
CC1=C(C)C[C@](C)([C@H]2NCCc3c(C)ccnc32)CC1	963068715	CMCFDUAINAAMNX-ZWKOTPCHSA-N	270.420	4.103	0	1	CIAF	
C=CC=CCC=CCC=CCC=CCC[C@H](O)[C@H](C)N	2356787194	BGURCEBDLFPFSC-ROUUACIJSA-N	275.436	4.056	0	1	CIAF	
N=C(NCc1ccccc1)c1ccc(-c2ccccc2)cc1	13487848	IWQQSOFHNNNAAB-UHFFFAOYSA-N	286.378	4.469	0	1	CIAF	
CCC1=N[C@H](c2ccccc2)Cc2ccccc2N1	27083302	SYKICRHYNSNRCF-INIZCTEOSA-N	250.345	4.204	0	1	CIAF	
CSc1nc(Nc2cc(C)ccc2C)c2cccnc2n1	27649539	MNINUKZIQOJDTK-UHFFFAOYSA-N	296.399	4.107	0	1	CIAF	
Cc1ccc(C2(c3nnc4n3CCCCCC4)CCC2)cc1	29044649	DIPILFAQLQBGGN-UHFFFAOYSA-N	295.430	4.173	0	1	CIAF	
Fc1cccc(Nc2nc(-c3ccncc3)cs2)c1	45321692	ARMSSYGRDHGLMR-UHFFFAOYSA-N	271.320	4.088	0	1	CIAF	
CS[C@H](CC(=O)c1ccccc1)c1ccccc1	72116340	VCMFSHGBJKABMW-MRXNPFEDSA-N	256.370	4.364	0	1	CIAF	
CSc1nc(NCCc2ccccc2)c2ccccc2n1	82154797	KSFIXZZZELAHFC-UHFFFAOYSA-N	295.411	4.006	0	1	CIAF	
c1ccc2c(c1)Nc1c(cnc3ccccc13)S2	98083113	PCJUZVZEBDPWTK-UHFFFAOYSA-N	250.326	4.443	0	1	CIAF	
CCCCCn1c(Cc2cccc(Cl)c2)n[nH]c1=S	299823270	FLNXBSLVYCKGLL-UHFFFAOYSA-N	295.839	4.375	0	1	CIAF	
CC[C@@]1(C)C[C@@H]1c1nc2ccc3ncccc3c2[nH]1	586886468	BYGZGWFMVDBXGR-BZNIZROVSA-N	251.333	4.015	0	1	CIAF	
Cc1cccc2nc(CCCCc3cccc(O)c3)[nH]c12	586896819	YYDWQHIEHWMREP-UHFFFAOYSA-N	280.371	4.142	0	1	CIAF	
Cc1cc2nc([C@@H]3Cc4ccccc4S3)[nH]c2cc1F	587041688	DEVGUOFCUJULSD-HNNXBMFYSA-N	284.359	4.400	0	1	CIAF	
Cc1ccc(C(=O)O)cc1-c1cc2c3c(cccc3n1)CC2	587215254	KGURGDZIBPQTND-UHFFFAOYSA-N	289.334	4.007	0	1	CIAF	
Cc1c(F)ccc2c1[C@H](c1ccc([C@H]3C[C@H]3C)o1)NCC2	962149506	WPXOUKJTGLOSFU-LNSDYSHSSA-N	285.362	4.086	0	1	CIAF	
CCCCC[C@H](O)c1cc(C)ccc1C=CCC(=O)O	2356584144	UPEPIFABRQWHTB-INIZCTEOSA-N	276.376	4.097	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2ccc(O)cc2C1(C)C	13583896	JRSJNRHWKUKHRM-KRWDZBQOSA-N	275.436	4.107	0	1	CIAF	
CCCCCCC1=NO[C@@H](CCCC[C@H]2CCC(=O)O2)C1	40976877	GXPTYPWPTTXTSJ-HOTGVXAUSA-N	295.423	4.368	0	1	CIAF	
CC/C=C/[C@H](CC)C[C@]1(CC)C[C@@]2(CC)OC(=O)C[C@H]2O1	166775500	CUKSEWOBMWHBEW-GLQGARRCSA-N	294.435	4.402	0	1	CIAF	
Oc1cc(-c2c[nH]c3ccccc23)c(O)n1-c1ccccc1	169690587	CEWZZPZWGHBOMQ-UHFFFAOYSA-N	290.322	4.037	0	1	CIAF	
CC(C)(C)C/C=C/c1ccc(C(=O)NCC2CC2)cc1	206835779	LUXQGUZGOXGHPT-SNAWJCMRSA-N	271.404	4.276	0	1	CIAF	
OCCc1ccc2[nH]c(-c3ccc(C4CCC4)cc3)nc2c1	586880539	MGWOBDMEULKGOS-UHFFFAOYSA-N	292.382	4.032	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2cccc(OC(F)(F)F)c2[nH]1	586889168	LESLUQRMCHSPGW-AMIZOPFISA-N	284.281	4.365	0	1	CIAF	
Fc1ccc2[nH]c(-c3ccc(-c4nccs4)cc3)nc2c1	587023029	CHXRSXHIUQROMZ-UHFFFAOYSA-N	295.342	4.493	0	1	CIAF	
C[C@H]1CCc2sc(-c3nc4c(O)cccc4[nH]3)cc2C1	587033766	MKHLUNVTJLJIJK-VIFPVBQESA-N	284.384	4.122	0	1	CIAF	
CC[C@]1(c2ccccc2C)CC(=O)c2cc(C)cc(N)c2O1	587403221	KYQVNSLMZFUOQT-LJQANCHMSA-N	295.382	4.156	0	1	CIAF	
Cc1cccc(OCc2nc3ccc(C)c(C)c3[nH]2)c1C	587564254	PLKZBCPSAMZTGP-UHFFFAOYSA-N	280.371	4.376	0	1	CIAF	
CN(N=O)c1ccc(C=C2C=Cc3ccccc32)cc1	1857623287	SDGUDTKZDLHXCZ-UHFFFAOYSA-N	262.312	4.372	0	1	CIAF	
O=C(CC=CCc1ccccc1)CCc1ccccc1	2356481315	LOADXMVBIJHBTC-UHFFFAOYSA-N	264.368	4.377	0	1	CIAF	
Cc1nnc(SCc2ccccc2)nc1-c1ccccc1	15952496	GEZKWWREVBXNSY-UHFFFAOYSA-N	293.395	4.139	0	3	CIAF	
C1=C(c2ccc(OCc3ccccc3)cc2)C2CCN1CC2	1483459	OKNMXSHKBLYYKN-UHFFFAOYSA-N	291.394	4.332	0	1	CIAF	in-vivo
COc1cccc(-c2n[nH]c(-c3ccccc3C(C)C)n2)c1	5761686	IZKOJNOSZADANF-UHFFFAOYSA-N	293.370	4.271	0	1	CIAF	
CC/C=C/[C@H](CC)C[C@@]1(CC)C=C(CC)C(=O)O1	13458493	LTZNAWIQNGLESM-AULVFQMTSA-N	250.382	4.411	0	1	CIAF	
c1ccc2c(c1)Oc1ccccc1C2Nc1nccs1	28236241	GSJDPUPHEBDZJN-UHFFFAOYSA-N	280.352	4.450	0	1	CIAF	
CC[C@@H](c1ccc(-c2ccc(O)cc2)cc1)n1ccnc1	40979129	LYYLXDSSMORBEQ-SFHVURJKSA-N	278.355	4.255	0	1	CIAF	in-vivo
c1ccc2c(c1)nc1[nH]c(-c3ccc4c(c3)CCCC4)cn12	45245299	AZTANAFGFKALHB-UHFFFAOYSA-N	287.366	4.361	0	1	CIAF	
CCc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2C)cc1Cl	148356160	VOEUFBPQGTXBCC-XHDPSFHLSA-N	279.811	4.211	0	1	CIAF	
Clc1ccc(CN[C@H]2C[C@H]3C[C@H]4C[C@@H](C3)[C@H]2C4)cc1	299848388	DPBZOGMGEZSNPW-WAXYHTEFSA-N	275.823	4.254	0	1	CIAF	
COCCc1[nH]c2cccc(F)c2c1-c1cccc(F)c1	587634616	MTALVSDXTCBDGS-UHFFFAOYSA-N	287.309	4.302	0	1	CIAF	
CC(=O)O[C@@H]1[C@@H]2[C@@H]3CC[C@]1(C)[C@@]3(C)CC[C@@H]2C(C)C	2356640108	PGUZTNNGUYXANF-GGUVTUNTSA-N	264.409	4.037	0	1	CIAF	
CCCCc1c(C)c(OC)c2ccccc2c1OC(C)=O	5831766	HEGRWEHIZSSHHW-UHFFFAOYSA-N	286.371	4.425	0	1	CIAF	
CC(=O)O[C@H](CC(C)C)C[C@H](C)c1ccc(C)cc1O	13377526	LOSQGHYFSDCVBK-DZGCQCFKSA-N	278.392	4.172	0	1	CIAF	
C[C@H](C(=O)O)c1cccc([C@@H](C)c2ccccc2)c1	13646225	WHCCIVDFHWZGFN-STQMWFEESA-N	254.329	4.027	0	1	CIAF	in-vivo
CCCCC(=O)CCCCCCCCCC(=O)O	33820424	UQTMRLUPIGBYIJ-UHFFFAOYSA-N	256.386	4.341	0	1	CIAF	
C[C@@H](CCCN(C)C)Nc1ccnc2cc(Cl)ccc12	40980931	VCXOLFPFGBSDQF-LBPRGKRZSA-N	291.826	4.030	0	1	CIAF	
Cc1coc2c1c(=O)oc1c3c(ccc12)C(C)(C)CCC3	45298609	XPNYSXSUXRLMDC-UHFFFAOYSA-N	282.339	4.462	0	1	CIAF	
N[C@H]1Cc2ccccc2[C@H](c2ccc(Cl)c(Cl)c2)C1	66262687	INFXKGQBKNZHOQ-JSGCOSHPSA-N	292.209	4.399	0	1	CIAF	
c1ccc(-c2cnc[nH]2)c(OCCC2CCCC2)c1	117490859	YTFSRGWPMPZGHA-UHFFFAOYSA-N	256.349	4.036	0	1	CIAF	
CN(C)CC/C=C(\c1ccc(Cl)cc1)c1ccccn1	169349849	ZWBYPIDRQFHUIK-OMCISZLKSA-N	286.806	4.118	0	1	CIAF	
Cc1cc(F)c2[nH]c([C@@H]3Cc4ccccc4S3)nc2c1	587043184	QIKQSDBBHZOZPY-AWEZNQCLSA-N	284.359	4.400	0	1	CIAF	
COc1ccc2nc(CCc3ccccc3Cl)[nH]c2c1	587060058	ZUFRCEOCVKAYAQ-UHFFFAOYSA-N	286.762	4.010	0	1	CIAF	
Fc1ccc(-c2nc3ccc4ncccc4c3[nH]2)cc1F	587145261	JXGXHRZOEWAJIU-UHFFFAOYSA-N	281.265	4.056	0	1	CIAF	
CC(C)(C)c1ccc2nc(/C=C/c3ccc(N)cc3)[nH]c2n1	587251340	DIYKKXVQUIOOPH-IZZDOVSWSA-N	292.386	4.008	0	1	CIAF	
Cc1cc(C)cc([C@@]2(C)CC(=O)c3cc(C)cc(N)c3O2)c1	587405349	KSARBJNQMYURLP-LJQANCHMSA-N	295.382	4.075	0	1	CIAF	
O=C(Cn1c2ccccc2c2cccnc21)C1CCCCC1	653767940	YMZZIZIYCALNAL-UHFFFAOYSA-N	292.382	4.339	0	1	CIAF	
CN(C)[C@@H]1CCc2c(cccc2-c2ccccc2Cl)C1	1911578935	AZNRJSXNHABCQU-CQSZACIVSA-N	285.818	4.426	0	1	CIAF	
CC1=CC[C@H]2C[C@@H]1[C@H](c1ccc(O)cc1)OC2(C)C	2496982	BBZPJHFECDCNGT-BPUTZDHNSA-N	258.361	4.215	0	1	CIAF	in-vivo
CCCNC(=O)c1ccc(-n2c(C)cc3ccccc32)s1	6914084	OQYMMMMIAASALW-UHFFFAOYSA-N	298.411	4.140	0	1	CIAF	
c1ccc([C@@H]2N[C@@H](c3ccccc3)c3ccccc32)cc1	12352329	MNWVQMKBLDPGPW-PMACEKPBSA-N	271.363	4.469	0	1	CIAF	
Brc1ccc2c(c1)CC/C2=C\c1cccnc1	13610780	QWAFSKBCSGIDRF-XYOKQWHBSA-N	286.172	4.331	0	1	CIAF	in-vivo
COc1c(C)c(O)cc2[o+]c(-c3ccccc3)ccc12	14984489	UCZJPQIEFFTIEV-UHFFFAOYSA-O	267.304	4.404	0	1	CIAF	biogenic,in-vitro
C[C@@H]1CCc2ccccc2[C@H]1Nc1nc2ccccc2[nH]1	35905359	GHOVHQYWZYSKQQ-PXAZEXFGSA-N	277.371	4.298	0	1	CIAF	
CC[n+]1c(/C=C/c2ccc(F)cc2)ccc2ccccc21	45320155	ADFKDYTXKJMYGD-UKTHLTGXSA-N	278.350	4.457	0	1	CIAF	
CCC(CC)Nc1cc(-c2ccc(F)c(F)c2)ncn1	82161622	JIGOYFOFBLVVDQ-UHFFFAOYSA-N	277.318	4.022	0	1	CIAF	
COc1ccc2oc(-c3ccc(OC)c(OC)c3)cc2c1	143816065	MNUCVQILQWXEPP-UHFFFAOYSA-N	284.311	4.126	0	1	CIAF	
Clc1ccc2nc(CSCc3ccsc3)[nH]c2n1	587027175	QDVMWCZGXJRIJB-UHFFFAOYSA-N	295.820	4.106	0	1	CIAF	
Cc1ccc([C@H](C)[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc1	587406813	VPUPXIVMXZQKTP-UGSOOPFHSA-N	295.382	4.023	0	1	CIAF	
Cc1c(-c2c[nH]c(C(=O)O)c2)[nH]c2c(C)cc(Cl)cc12	587626697	VIGLMUIDIPHRQM-UHFFFAOYSA-N	288.734	4.131	0	1	CIAF	
Cc1[nH]c2ccc(F)c(Cl)c2c1-c1ccccn1	587632964	TXMKQGQYRDRPFS-UHFFFAOYSA-N	260.699	4.331	0	1	CIAF	
CC/C=C\[C@@H]1N[C@@H](C)Cc2cc(Br)c(F)cc21	587819072	KSCPNMKKSUBOML-OOMMFRSMSA-N	298.199	4.130	0	1	CIAF	
Cc1ccc2[nH]c(C)c(C[C@@H](N)c3ccccc3)c2c1	1857537440	HEFFRPOIZXIQFA-QGZVFWFLSA-N	264.372	4.027	0	1	CIAF	
CC1(C)Oc2ccccc2[C@H]2CC(c3cccs3)=NN21	278076	GBEZBSZVNHWEFU-CYBMUJFWSA-N	284.384	4.028	0	1	CIAF	
CC(C)=CCN1CC[C@@]2(C)c3cc(F)ccc3C[C@@H]1[C@@H]2C	13742450	SHBWFWVQWMKEMZ-GDIGMMSISA-N	287.422	4.316	0	1	CIAF	
COC(=O)C1=C(c2cccc(Cl)c2Cl)[C@@H]2CC[C@H]1C2	28825714	VVUGHDDSABIECT-BDAKNGLRSA-N	297.181	4.350	0	1	CIAF	
CC1(C)C[C@H](O)C[C@](C)(CNc2ccc(Cl)cc2)C1	84614688	UOVYUXPJHSJHRD-HOCLYGCPSA-N	281.827	4.329	0	1	CIAF	
CCOCCCCOc1ccc(CC(C)C)cc1	103196707	QHWQWBYJHQZNNS-UHFFFAOYSA-N	250.382	4.081	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2cc(Cl)c(Cl)nc2[nH]1	586893898	ZMOMYTLZJWNEEP-QTTZVWFDSA-N	270.163	4.168	0	1	CIAF	
Fc1ccc2nc(CCc3cc4ccccc4o3)[nH]c2c1	586903697	LOJFHITVBMSERB-UHFFFAOYSA-N	280.302	4.233	0	1	CIAF	
Cc1ccc(-c2ccc(-c3nc4ncc(F)cc4[nH]3)cc2)o1	586903716	TZGNQRLBTVWUMS-UHFFFAOYSA-N	293.301	4.332	0	1	CIAF	
C[C@H](Oc1ccc(F)cc1)c1nc2cccc(Cl)c2[nH]1	587168584	IYWVIQBVOKMXJR-VIFPVBQESA-N	290.725	4.495	0	1	CIAF	
Fc1ccc(F)c(-c2cc3c4c(cccc4n2)CC3)c1	587210348	POWCHRDJAUWOSZ-UHFFFAOYSA-N	267.278	4.279	0	1	CIAF	
Cc1ccc(C(=O)Cc2cc3c4c(cccc4n2)CC3)cc1	587213209	HJHLCHDAOJZSSO-UHFFFAOYSA-N	287.362	4.067	0	1	CIAF	
Nc1ccc(/C=C/c2nc3cc(Cl)c(F)cc3[nH]2)cc1	587251424	GTNNZYLYWQEJGW-ZZXKWVIFSA-N	287.725	4.108	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@@H](CC(C)C)C1)O2	587409513	WDFPULJCCPOMDN-SCLBCKFNSA-N	287.403	4.127	0	1	CIAF	
CC1=C2C[C@@]3(CN4CC4)CC[C@H](C)[C@@]2(CC1)C3(C)C	2356355454	UNGWAEPFVOUKFS-BMGDILEWSA-N	259.437	4.245	0	1	CIAF	
C[C@H]1COC[C@@H](C/C=C/c2ccccc2)N1c1ccccc1	61947643	RXNZKSROERJAOV-ZNPHBUKXSA-N	293.410	4.384	0	3	CIAF	
Cc1ccc(OCCCCCCn2ccnc2)c(C)c1	5285881	HVEPSPYHLRFOGH-UHFFFAOYSA-N	272.392	4.139	0	1	CIAF	
COc1ccc2c(CCCN3CCCCC3)cccc2c1	13678052	KUKSPSOQFDNBNK-UHFFFAOYSA-N	283.415	4.267	0	1	CIAF	
CN1c2cc(Cl)ccc2C=C2c3ccccc3N[C@@H]21	27106950	LINKMOKXWJWHAZ-MRXNPFEDSA-N	268.747	4.082	0	1	CIAF	
O=C(O)Cc1ccccc1Oc1ccc(Cl)c(Cl)c1	28766135	AARSUYYEAREHJP-UHFFFAOYSA-N	297.137	4.413	0	1	CIAF	
CN[C@@H]1C[C@H](Oc2ccc(Cl)cc2)c2ccccc21	40422347	UPUKKBZBVUXCSQ-CVEARBPZSA-N	273.763	4.124	0	1	CIAF	
CCC[C@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC[C@@H]1N2C	100812579	RRYKNJJWPDGZLY-NXOAAHMSSA-N	261.384	4.192	0	1	CIAF	
CCCN(CC(C)(C)C)[C@@H]1CCc2c(O)cccc2C1	169331876	TUNALQSJZMDKNF-OAHLLOKOSA-N	275.436	4.008	0	1	CIAF	
CC(C)N1CC(N2c3ccccc3CCc3ccccc32)C1	169333203	REQQOEUXOSSVRP-UHFFFAOYSA-N	292.426	4.016	0	1	CIAF	
Nc1c(-c2nc3cc(F)cc(F)c3[nH]2)ccc2ccccc12	587253297	GFHFUMKXJCVTKZ-UHFFFAOYSA-N	295.292	4.244	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](CC)(C(C)C)CC2=O	587491625	XRTHCGHPHUISHM-QGZVFWFLSA-N	276.376	4.115	0	1	CIAF	
CC1(C)CCC(Cc2nc3cc4cn[nH]c4cc3[nH]2)CC1	587961712	WFGLGIKGGWMRFP-UHFFFAOYSA-N	282.391	4.198	0	1	CIAF	
CCCC[C@H]1CC[C@H](CC)c2ccc(S(=O)(=O)O)cc21	2356872662	ZANYAOJPVAPRQY-STQMWFEESA-N	296.432	4.495	0	1	CIAF	
CCc1oc2ccccc2c1C(=O)c1ccc(N(C)C)cc1	13586703	IYNHKLPROIXZDF-UHFFFAOYSA-N	293.366	4.292	0	1	CIAF	
C=Cc1c(C)nn(-c2ccccc2)c1-c1ccccc1	25987527	JHBQJBUYCAMGRV-UHFFFAOYSA-N	260.340	4.491	0	1	CIAF	
CSc1ccc(C[C@H](C)NCc2ccccc2)cc1	40848029	QEQAMHYLSSHHKL-AWEZNQCLSA-N	271.429	4.129	0	1	CIAF	
C[C@@]12CCc3occc3[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@H](O)C3	101191320	DOZWNCVBURURSR-PWWLJYAESA-N	286.415	4.277	0	1	CIAF	
CCCN(CCC)[C@H]1CCC2=C(N=O)CCC[C@@H]2C1	169717748	SZWSFWTZDMZIJS-KGLIPLIRSA-N	264.413	4.482	0	1	CIAF	
COc1ccc2nc(-c3c(C)ccc4ccccc34)[nH]c2n1	586883104	FYLPXOSGWIACTQ-UHFFFAOYSA-N	289.338	4.095	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C3CC3)c(-n3cncn3)c2c1	587643298	STCKXTORTHSAET-NSHDSACASA-N	280.375	4.140	0	1	CIAF	
Fc1c(Cl)cc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2c1F	587967515	PHHPAVITZSHKJE-XLPZGREQSA-N	280.705	4.174	0	1	CIAF	
Cc1cscc1[C@H]1c2ccc(F)cc2C[C@@H]2CCCN21	963103023	UDEJSNJYNNRBEG-WMLDXEAASA-N	287.403	4.306	0	1	CIAF	
CC(C)CCCc1ccc2cc(O)c(C(=O)O)cc2c1	1857570917	WQNLFTFNKSMLIX-UHFFFAOYSA-N	272.344	4.222	0	1	CIAF	
CN1CCC(Sc2cn(C)c3ccc(Cl)cc23)CC1	27886929	UPLRENUYRIMWRF-UHFFFAOYSA-N	294.851	4.018	0	1	CIAF	
Cc1ccc2c(c1)CN(CCC1CCCCC1)C(=S)N2	45370181	SXTJIECCPGFZFS-UHFFFAOYSA-N	288.460	4.478	0	1	CIAF	
CCC(CC)Nc1cc(-c2cccc(C)c2)ncn1	82161725	UVVJUNMXDYWGIO-UHFFFAOYSA-N	255.365	4.053	0	1	CIAF	
O=C(c1ccccc1F)[C@@H](c1ccccc1)c1ccccn1	169333172	CWUSKWFYCYUXQB-SFHVURJKSA-N	291.325	4.236	0	1	CIAF	
C[C@@H]1C[C@@H]2O[C@H](C1)CN2Cc1ccc(-c2ccccc2)cc1	169352662	YHPUIOGCJQTWJA-BEVDRBHNSA-N	293.410	4.310	0	1	CIAF	
CCc1ccc(-c2nc3cc(O)ccc3[nH]2)cc1CC	586878308	CKGQZTNEFPOILP-UHFFFAOYSA-N	266.344	4.060	0	1	CIAF	
Cc1nc(C2CC2)sc1-c1nc2ccc(F)cc2[nH]1	587013149	XTHJGGMFOBSVQH-UHFFFAOYSA-N	273.336	4.011	0	1	CIAF	
COc1ccccc1[C@@]1(C)C[C@@H]1c1nc2ccc(C)cc2[nH]1	587929123	GFJYEZBWCYNSGU-AUUYWEPGSA-N	292.382	4.325	0	1	CIAF	
CC1=CN2C=C(C)N(Cc3cc(C)cc(C)c3)[C]2C=C1	2356816863	BSEVAXPFQVOBPL-UHFFFAOYSA-N	265.380	4.245	0	1	CIAF	
CCCC[C@@H]1CC[C@@H](CC)c2ccc(S(=O)(=O)O)cc21	2356872657	ZANYAOJPVAPRQY-CHWSQXEVSA-N	296.432	4.495	0	1	CIAF	
COc1cc(C)cc(Oc2c(C)cc(OC)cc2OC)c1	3473415	MVPIFUVQZQCFNR-UHFFFAOYSA-N	288.343	4.122	0	1	CIAF	
c1ccc(O[C@H](c2ccc3ccccc3c2)C2CNC2)cc1	95552307	UIMUDQPFCACMJA-HXUWFJFHSA-N	289.378	4.179	0	1	CIAF	
C1=CC[C@@H]2C(=C1)[C@@H]1c3ccccc3C[C@@H]2N2CCCC[C@@H]12	100931795	HROSJQCOXHKMQP-GTAWCEEGSA-N	277.411	4.066	0	1	CIAF	
CCOP(=O)(CCCCCCCCCCO)OCC	140157916	UBSXRFLRTOXOGJ-UHFFFAOYSA-N	294.372	4.366	0	1	CIAF	
COc1cc2nc(-c3c(C)ccc4ccccc34)[nH]c2cn1	586883190	IALSKRWOBUJZBV-UHFFFAOYSA-N	289.338	4.095	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc3nc(C)ccc3c2[nH]1	586888353	IQSMQRKEWGYKBX-SJKOYZFVSA-N	265.360	4.323	0	1	CIAF	
Cc1cc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)oc1C	587529808	DUSJRTLKLKTTBL-GOSISDBHSA-N	296.366	4.482	0	1	CIAF	
COc1cc(C)ccc1-c1nc2ccc(OC(C)C)cc2[nH]1	587924690	AWOKRCMDTFVBNN-UHFFFAOYSA-N	296.370	4.334	0	1	CIAF	
CC=Cc1ccc2c(c1)C[C@@H](c1ccc(O)cc1)O2	2356490589	OJEPALWXTVNKBW-KRWDZBQOSA-N	252.313	4.102	0	1	CIAF	
CC(C)c1ccc2c(c1)CC[C@H]1[C@@](C)(C(N)=O)CCC[C@]21C	13298597	AKKQGFKWEDCWJK-RLLQIKCJSA-N	299.458	4.306	0	1	CIAF	
CCCN(C)[C@H]1CCc2ccc(O)cc2[C@@H]1c1ccccc1	13675929	XYEUSNAILZBOBK-PMACEKPBSA-N	295.426	4.181	0	1	CIAF	
O=C([C@@H](F)CCCc1ccccc1)C(F)(F)C(F)(F)F	49126036	NOYVSSPMDRUWCC-JTQLQIEISA-N	298.226	4.114	0	1	CIAF	in-vivo
c1cn(CCCCCCCCCCCn2ccnc2)cn1	60043735	REEQBMNLMFNNLD-UHFFFAOYSA-N	288.439	4.291	0	1	CIAF	
Cc1cccc(NC(=O)Nc2cc(C)nc3ccccc23)c1	66104257	DOWRGPZCQNQNQM-UHFFFAOYSA-N	291.354	4.496	0	1	CIAF	
CCc1ccc(-c2cc(N[C@@H]3C[C@@H]4CC[C@H]3C4)ncn2)cc1	82162290	ZLGMUYDCJYFWHK-UWWQBHOKSA-N	293.414	4.307	0	1	CIAF	
c1cnc2[nH]cc(-c3ccnc(NC4CCCCC4)c3)c2c1	95582909	WKRDKCCCKLPHDU-UHFFFAOYSA-N	292.386	4.370	0	1	CIAF	
CC/C=C/N1[C@H]2CC[C@H]1c1c([nH]c3ccccc13)C2	253749942	IGDYPUKNLMTHLR-OGUYQKSYSA-N	252.361	4.153	0	1	CIAF	
c1ccc(COc2cccc3nc(C4CCC4)[nH]c23)cc1	586883489	DLBVJYCJSDDRGQ-UHFFFAOYSA-N	278.355	4.409	0	1	CIAF	
Cc1ccc(C)c2[nH]c(-c3ccc(O)cc3Cl)nc12	587053314	CDNYDVWHBOARQN-UHFFFAOYSA-N	272.735	4.206	0	1	CIAF	
Fc1ccc2nc(CCc3ccccc3Cl)[nH]c2c1F	587059738	UVJUIFXRGZZTCY-UHFFFAOYSA-N	292.716	4.280	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3ccnc(Cl)c3[nH]2)c1	587161506	ONLSZZIBNMWUHA-QWRGUYRKSA-N	287.725	4.022	0	1	CIAF	
COc1c(-c2ccccn2)[nH]c2cc(Cl)c(F)cc12	587632154	QIZUJZCEFFLEIA-UHFFFAOYSA-N	276.698	4.031	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2ccc(C)nc2[nH]1	587952073	LPSFLVWHKLECJP-WHOFXGATSA-N	287.407	4.313	0	1	CIAF	
N=c1nc(-c2ccc3ccccc3c2)cc(-c2ccccc2)[nH]1	1857606028	OCABEFXPTCPVNL-UHFFFAOYSA-N	297.361	4.376	0	1	CIAF	
CC=C(C)[C@H](O)[C@H](C)C=C(C)C=CCC(C)=CCC(=O)O	2356349091	RSPXKHIGUUKIRP-AEFFLSMTSA-N	292.419	4.263	0	1	CIAF	
Oc1ccc([C@@H]2CCc3ccc4occc4c3O2)cc1	13379891	ORRBKWYKNTUWQC-HNNXBMFYSA-N	266.296	4.205	0	1	CIAF	
CCc1[nH]c2ccccc2c1CCN1CCC[C@@H](CC)C1	14958608	IPGCFOJDVQPHFH-OAHLLOKOSA-N	284.447	4.395	0	1	CIAF	
O=C1Nc2cc(Cl)c(Cl)cc2C2(CCCCC2)N1	28376834	QMGLOEHJPPALBE-UHFFFAOYSA-N	285.174	4.288	0	1	CIAF	
CN(C)[C@@H]1CC[C@H](c2c[nH]c3cc(Cl)ccc23)C1	38920560	ZCNBAFGOHQGOOL-CMPLNLGQSA-N	262.784	4.019	0	1	CIAF	
CCSc1ccccc1C1=N[C@H](c2ccccc2)CO1	40566839	HFDXVJBBPPQMAT-HNNXBMFYSA-N	283.396	4.317	0	1	CIAF	
c1ccc(CCC2=NO[C@@H](CCc3ccccc3)C2)cc1	40939264	ANJNUYIYHJBLQF-IBGZPJMESA-N	279.383	4.397	0	1	CIAF	
CCc1ccc(-c2cc(NCc3cccs3)ncn2)cc1	82160800	FTXPUHOURPNERM-UHFFFAOYSA-N	295.411	4.380	0	1	CIAF	
Cn1c2c(c3ccc(C(=O)O)cc31)C1(CCCCC1)CCC2	103268695	KZIKEPWZILSIOC-UHFFFAOYSA-N	297.398	4.415	0	1	CIAF	
Fc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1	145017457	ATVTVJOFRTZKIA-UHFFFAOYSA-N	280.258	4.289	0	1	CIAF	
c1ccc(CCN2C[C@@]3(c4ccccc4)CCC[C@H]2C3)cc1	169317662	MLOGVXYVSGHBBP-LEWJYISDSA-N	291.438	4.425	0	1	CIAF	
CC[C@H]1O[C@H]1C/C=C\C/C=C\CCCCCC(=O)O	238738423	DEYUZONFWPPQHC-JVABVUKOSA-N	266.381	4.092	0	1	CIAF	
Clc1cc2nc([C@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cn1	586882970	DOEKXAHFFLIOLT-DJQAVVSRSA-N	287.794	4.079	0	1	CIAF	
Cc1cc(Cl)cc2nc(CCc3cccc(O)c3)[nH]c12	586897246	WLBCESVYAYOMLH-UHFFFAOYSA-N	286.762	4.016	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C[C@H]1C[C@H]3CC[C@H]1C3)O2	587402144	ABGCPKRHPASLHL-WZFJYNIESA-N	299.414	4.127	0	1	CIAF	
Nc1cc(-c2ccccc2)c2oc(-c3ccco3)nc2c1	1857766563	PXDFFKGVRJZMBV-UHFFFAOYSA-N	276.295	4.337	0	1	CIAF	
CCO[C@@H]1O[C@]2(OC)CCC3=CCC[C@H](C)[C@]3(C)[C@H]2[C@H]1C	2356699360	PMHIXAUIZGLZBG-QWMNRZJFSA-N	294.435	4.131	0	1	CIAF	
Cc1cc(C)cc(Nc2nc(C)cc(-c3ccccn3)n2)c1	26656713	BJEOKEVABIEPTJ-UHFFFAOYSA-N	290.370	4.207	0	1	CIAF	
Fc1ccc(-c2c[nH]c(CC3CCCCC3)n2)cc1	27108093	DBIGQNHMYZOGHI-UHFFFAOYSA-N	258.340	4.339	0	1	CIAF	
CC(C)(C)[C@H](F)/C(=C\c1ccc(Cl)cc1)n1cncn1	29057912	KMORJVRFFRAIFY-MAUPQMMJSA-N	293.773	4.314	0	1	CIAF	
Nc1cccc(COc2cccc3cnccc23)c1Cl	29558334	ILZDILBXBKMGPP-UHFFFAOYSA-N	284.746	4.049	0	1	CIAF	
Cc1ccc2oc(/C(=C/C(=O)O)c3ccccc3)cc2c1	43120096	OUUPZKDXZCMDMP-RVDMUPIBSA-N	278.307	4.258	0	1	CIAF	
O=C(Nc1ccccc1)Nc1c(O)ccc2ccccc12	70725559	PWJGRPGHPLKMJA-UHFFFAOYSA-N	278.311	4.189	0	1	CIAF	
CCCCc1ccc2c(c1)[C@]1(C)N[C@@H](C2)c2ccccc21	100649055	OFVPAIJJJWAAHK-VQTJNVASSA-N	277.411	4.493	0	1	CIAF	
COc1ccc2c(c1)[C@@H]1CCCN(CC=C(C)C)[C@@H]2C1	101160055	VMPZFTMHWYEODD-RDTXWAMCSA-N	271.404	4.286	0	1	CIAF	
COc1cc2oc(C(C)=O)cc2cc1CC=C(C)C	238754569	XOHVVDUDAPIQRW-UHFFFAOYSA-N	258.317	4.153	0	1	CIAF	
COc1cccc2nc(-c3c(Cl)[nH]c4ccccc34)[nH]c12	587087481	KFVGVLDTODTYPV-UHFFFAOYSA-N	297.745	4.373	0	1	CIAF	
Cc1cccc2nc(-c3coc4cc(F)ccc34)[nH]c12	587173794	AEYOFOMQHLUWAI-UHFFFAOYSA-N	266.275	4.424	0	1	CIAF	
Fc1cccc2c1[C@H]([C@@H]1CC=CCC1)N1CCC[C@@H]1C2	963086705	BWKWORGMHDUWBM-SIIHOXLZSA-N	271.379	4.244	0	1	CIAF	
CC[C@H](C)CCCCc1oc(OC)c(C)c(=O)c1C	2356725264	BGZQVGVGWJIOHA-NSHDSACASA-N	266.381	4.024	0	1	CIAF	
CCc1ccc2c(c1)C(=O)C[C@]1(CCC[C@H](C)C1)O2	12726561	JSUOWTFBDRENBM-YVEFUNNKSA-N	258.361	4.163	0	3	CIAF	
C[C@H]1Cc2cc(O)ccc2C2=C1c1ccc(O)cc1C[C@@H]2C	13557157	KZUYEPBUFHNSDS-RYUDHWBXSA-N	292.378	4.393	0	1	CIAF	
C[C@H](CN1CCCC1)Oc1ccc(Cc2ccccc2)cc1	13805396	XTIKQKAGBRRODN-QGZVFWFLSA-N	295.426	4.141	0	1	CIAF	
Cc1ccc(Nc2ccccc2Cl)c(CC(=O)O)c1	29060513	KUNNCJLWUUJSCW-UHFFFAOYSA-N	275.735	4.019	0	1	CIAF	
CN(C)[C@@H]1CC[C@@H](c2ccccc2)c2ccccc21	29320753	ZLYGADOSSMOOPG-MAUKXSAKSA-N	251.373	4.215	0	1	CIAF	
C[C@@H]1CC(c2cccc(Cl)c2)=Nc2ncccc21	29466454	WGQBDPZXIGDOFL-SNVBAGLBSA-N	256.736	4.363	0	1	CIAF	
CCCC[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1	45290483	WSLDIWPVDFGUNH-AWEZNQCLSA-N	281.827	4.470	0	1	CIAF	in-vivo
Cc1ccccc1-c1nc(CN2C[C@@H](C)C[C@H](C)C2)co1	72182356	SYVXUHWAORZMSI-KBPBESRZSA-N	284.403	4.128	0	1	CIAF	
CC1=Nc2ccccc2C[C@H](c2ccccc2C)N1C	100886965	LVPWWUBOGLTLJN-GOSISDBHSA-N	264.372	4.274	0	1	CIAF	
CC(C)=CCC/C(C)=C/CC[C@@]1(C)[C@H]2COC(=O)[C@@H]21	103014510	XYKJDLVRFKVNJG-HSFWSYLZSA-N	262.393	4.268	0	1	CIAF	
Clc1ccccc1-c1nc2ccc(N3CCCC3)nc2o1	205323886	PWUBOBJXVGGVPT-UHFFFAOYSA-N	299.761	4.143	0	1	CIAF	
Oc1c(CNc2ccc3cc[nH]c3c2)cnc2ccccc12	299821926	CMMPQHVMLUUQFH-UHFFFAOYSA-N	289.338	4.034	0	1	CIAF	
Oc1cccc(CCc2nc3cc4ccccc4cc3[nH]2)c1	586895885	CLRYTIKTAUIBOU-UHFFFAOYSA-N	288.350	4.207	0	1	CIAF	
Cc1ccc2[nH]c(-c3cc4c(s3)CC[C@H](C)C4)nc2n1	587034856	ZRMIAOGVDHGRQE-VIFPVBQESA-N	283.400	4.120	0	1	CIAF	
CC1=CCc2c1nc1cccc3c1c2-c1ccccc1C3=O	587208221	SMXWLTOAIQGCJK-UHFFFAOYSA-N	283.330	4.406	0	1	CIAF	
c1ccc([C@H]2CCc3c2nc2cccc4c2c3CC4)cc1	587212970	DWQPQMCUJAJOMU-OAHLLOKOSA-N	271.363	4.412	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C1CCCCCC1)O2	587406547	SNLHIUUFVNMAPG-GOSISDBHSA-N	287.403	4.272	0	1	CIAF	
C[C@H]1CCCC[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587525348	OFOWGTSYIFVCKT-ORAYPTAESA-N	284.399	4.480	0	1	CIAF	
Cc1ncc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)s1	587536159	SMCUXBMIAMXXKZ-HNNXBMFYSA-N	299.395	4.037	0	1	CIAF	
COC(=O)c1ccc2nc(/C=C(/C)C3CCCCC3)[nH]c2c1	587968491	QXTYBMGNOKBWKP-BENRWUELSA-N	298.386	4.333	0	1	CIAF	
Cc1ccncc1-c1cccc2c1cnn2-c1ccccc1	653737621	LDYHHNWFGXZHDO-UHFFFAOYSA-N	285.350	4.396	0	1	CIAF	
Fc1ccc(CN2C=C[C](Cc3ccccc3)C=C2)cc1	2356818556	BLKYEVMQLVHRMV-UHFFFAOYSA-N	278.350	4.486	0	1	CIAF	
CCc1cc(NCc2ccc3ccccc3c2)c(=O)[nH]c1C	5887229	PYCFOMVUDZAQSS-UHFFFAOYSA-N	292.382	4.011	0	1	CIAF	
Fc1ccc(-c2[nH]c3ncccc3c2-c2ccncc2)cc1	26992832	KXKFTUKPFILYNH-UHFFFAOYSA-N	289.313	4.431	0	1	CIAF	
CN(C/C=C/c1ccccn1)Cc1cccc2ccccc12	28245744	SGSUGLDYWYCPCR-KPKJPENVSA-N	288.394	4.380	0	1	CIAF	
O=C(O)Cc1ccc2c3c(cccc13)[C@@H](c1ccccc1)C2	33866324	XRLCPYOJAVEXCC-GOSISDBHSA-N	288.346	4.155	0	1	CIAF	
Oc1n[nH]c2c1[C@@H](c1ccccc1)CC(c1ccccc1)=C2	34556093	AFMNCSOQJIGRBM-MRXNPFEDSA-N	288.350	4.192	0	1	CIAF	
Clc1ccc(C2=NO[C@H](c3ccc(Cl)cc3)O2)cc1	40420839	ODHXDVBWCQQCKV-CQSZACIVSA-N	294.137	4.401	0	1	CIAF	
Cc1cccc(Nc2nc(-c3ccnc(F)c3)cs2)c1	45259367	ZAWYPRFPFYMECF-UHFFFAOYSA-N	285.347	4.396	0	1	CIAF	
CCCCCC[C@H]1CN(c2ccccc2F)C(=O)O1	49069375	OCFATFJGYYVOKA-LBPRGKRZSA-N	265.328	4.121	0	1	CIAF	
Cc1ccc(-c2cc3cc(C)ccc3oc2=O)cc1	72124638	CEAPJZVOEQSFCZ-UHFFFAOYSA-N	250.297	4.077	0	1	CIAF	
O=c1cc(-c2ccccc2)nc2ccc(-c3ccccc3)cn12	73159745	RLRNAEDFYYCAKA-UHFFFAOYSA-N	298.345	4.029	0	1	CIAF	
Cc1nc2cccc(Nc3cccc4cccnc34)c2o1	299871789	ZGPISYNAPXKHNT-UHFFFAOYSA-N	275.311	4.428	0	1	CIAF	
CCc1ccc(-c2nc3nc(C)ccc3[nH]2)cc1CC	586880362	XXLLZYSHYUUXDV-UHFFFAOYSA-N	265.360	4.058	0	1	CIAF	
Fc1cccc([C@@H]2C[C@@H]2c2nc3cc(F)cc(F)c3[nH]2)c1	587161305	MMUJPJIASQQVGX-RYUDHWBXSA-N	288.272	4.251	0	1	CIAF	
C1=C(c2cc3c4c(cccc4n2)CC3)COc2ccccc21	587215270	DSGOBVYOPCUMIF-UHFFFAOYSA-N	285.346	4.266	0	1	CIAF	
O=C1C[C@H](CC2CCCC2)Oc2c1ccc1c2CCCC1	587523438	ITALWAQIXYXRFC-HNNXBMFYSA-N	284.399	4.480	0	1	CIAF	
Cc1ccc(-c2csc(-c3cnco3)n2)cc1C	587920086	DIHYAYMVIFCHMV-UHFFFAOYSA-N	256.330	4.082	0	1	CIAF	
CC(C)=CCC/C(C)=C/c1nc2cc3c(cc2[nH]1)OCO3	587968143	PILIJQRGCHWMLA-KPKJPENVSA-N	284.359	4.441	0	1	CIAF	
Oc1ccc2cc(-c3nc4cc(O)ccc4o3)ccc2c1	12353756	PRBSKPRGLMJEEA-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	in-vivo
CC(=O)c1ccc(-c2cc(=S)ss2)cc1	29125764	KZYOLWNJIYAJIT-UHFFFAOYSA-N	252.385	4.409	0	1	CIAF	
COc1cc(/C=C/c2ccc(C)cc2)cc(OC)c1	34547228	XMWGAFZFKOMEKV-CMDGGOBGSA-N	254.329	4.183	0	1	CIAF	
c1ccc([C@H]2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1	45390343	NGSGFCQHFWSVGJ-QGZVFWFLSA-N	298.349	4.140	0	1	CIAF	
CC(C)=CCC/C(C)=C/C(=O)Nc1ccc(O)cc1	72109061	AZBKGRNMZXVKAA-ACCUITESSA-N	259.349	4.023	0	1	CIAF	
COc1cccc(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1	103172074	MORPXAAJSGFPFN-XOKHGSTOSA-N	290.403	4.313	0	1	CIAF	
CC(C)(C)/C(=C\c1ccc(Cl)cc1)C(=O)n1ccnc1	103183219	DHCKGGFLMNQVCH-UVTDQMKNSA-N	288.778	4.306	0	1	CIAF	
CCN(CC)C(=O)N1c2ccccc2C=Cc2ccncc21	103231513	VYDQGIQMFICFAX-UHFFFAOYSA-N	293.370	4.165	0	1	CIAF	
CC[C@@]12C[C@@H](Cc3ccc(O)cc31)N(CC=C(C)C)C[C@@H]2C	169318446	IURCUPYIOFVNHA-VPWXQRGCSA-N	299.458	4.273	0	1	CIAF	
Cc1cc(Cl)cc2[nH]c(-c3ccc(CN=O)cc3)nc12	587189607	CSMAXUGFPSWERB-UHFFFAOYSA-N	285.734	4.458	0	1	CIAF	
Clc1ccc2nc(COC/C=C/c3ccccc3)[nH]c2c1	587780455	ANHCQVGQHSDWME-QPJJXVBHSA-N	298.773	4.446	0	1	CIAF	
Cc1ccc(N2C=CN(Cc3ccccc3)C2=CN=O)cc1	1857626639	DNUKVBNUZNVXJJ-UHFFFAOYSA-N	291.354	4.354	0	1	CIAF	
COCCCCCC[C@@H]1C[C@H]2[C@H]3[C@@H]4[C@H]5CC[C@H]5[C@H]4[C@H]3[C@H]12	2356439060	CTAAJYJEMMTTGX-OBQGDJDYSA-N	274.448	4.367	0	1	CIAF	
O=C(c1ccco1)N1CC[C@H]2C[C@H]1c1c(Cl)cccc12	103045406	PGEAULDVHCROPG-GWCFXTLKSA-N	287.746	4.008	0	3	CIAF	
Cc1cc(C)c(N[S@](=O)c2cccc(Cl)c2)c(C)c1	5846697	LWWCNQDZVSVWRO-IBGZPJMESA-N	293.819	4.400	0	1	CIAF	
COc1cc(O)cc2c1O[C@](C)(CCC=C(C)C)C=C2	14592400	LBPYYESORPCEGV-QGZVFWFLSA-N	274.360	4.312	0	1	CIAF	biogenic,in-vitro
CC1=CC(C)(C)Nc2cc3c(cc21)-c1cccc(CO)c1C3	24611183	YENMITWCIGMYGV-UHFFFAOYSA-N	291.394	4.358	0	1	CIAF	
CCCN[C@@H]1Cc2ccccc2[C@H](c2ccccc2)C1	27408175	XRJMFZBXMFXPTC-MJGOQNOKSA-N	265.400	4.133	0	1	CIAF	
CCN(CC)CCCNc1ccccc1-c1ccccc1	28470485	NBGGWZMUFNAPGC-UHFFFAOYSA-N	282.431	4.497	0	1	CIAF	
C(=C1c2ccccc2-c2ccccc21)[C@@H]1CCCNC1	29465702	CDNPPTLQRSZHCA-AWEZNQCLSA-N	261.368	4.098	0	1	CIAF	aggregator
CNc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1	34800064	SFZSLQNVKFDVLY-UHFFFAOYSA-N	284.750	4.069	0	1	CIAF	
CCCC[n+]1ccc2c(c1)[nH]c1ccc(Cl)cc12	45355940	MFEJIZLAZCONMF-UHFFFAOYSA-O	259.760	4.062	0	1	CIAF	
CC(C)=CCC/C(C)=C/C1=NO[C@](C)(c2ccccn2)O1	72141423	LAQILMUUHCCXCK-ABDJAZHISA-N	286.375	4.307	0	1	CIAF	
Nc1c(-c2ccc(C3CCCCC3)cc2)cnc2ccnn12	95555358	DGDJCGDAPWYCCU-UHFFFAOYSA-N	292.386	4.026	0	1	CIAF	
Nc1ncnc2c1sc1cccc(-c3ccccc3)c12	148600976	VLVHGXFPHVIMGE-UHFFFAOYSA-N	277.352	4.094	0	1	CIAF	
O=C1CCC[C@H](c2nc3cc(Cl)cc(Cl)c3[nH]2)CC1	586884322	MTQCTVLOFABBPD-QMMMGPOBSA-N	297.185	4.487	0	1	CIAF	
FCCC[C@@H]1CCc2c1nc1cccc3c1c2CC3	587210111	FSBLOGSRQPRLJK-GFCCVEGCSA-N	255.336	4.113	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@H]([C@@H]1CC[C@H](C)C1)CC2=O	587479328	HWEDDABBYKTYFD-JKDFXYPNSA-N	288.387	4.115	0	1	CIAF	
CC1(C)C=C[C@@]2(C1)c1c(F)cccc1C[C@@H]1CCCN12	963113545	UQAATAXQMBHVGG-KBXCAEBGSA-N	271.379	4.028	0	1	CIAF	
C[C@@H]1[C@@H]2CC[C@@H]3[C@@H]4CCc5ccccc5[C@@H]4CC[C@]32CN1C	2356480641	LFOAPICTEBWXGA-NPPVJTSKSA-N	295.470	4.473	0	1	CIAF	
CCCN(CCC)[C@@H]1C[C@H]1c1ccccc1Br	13755478	ACQHMFVIQVCMBR-DZGCQCFKSA-N	296.252	4.427	0	1	CIAF	
Nc1nc(-c2ccc3oc4ccccc4c3c2)cs1	37311115	ZTTXRQUZNBROPI-UHFFFAOYSA-N	266.325	4.292	0	1	CIAF	
N[C@H]1Cc2ccccc2[C@@H](c2ccc(Cl)c(Cl)c2)C1	66102393	INFXKGQBKNZHOQ-GXTWGEPZSA-N	292.209	4.399	0	1	CIAF	
Cc1cc(C)c([C@@H]2CC(=O)c3ccccc3N2)c(C)c1	73142103	KQWODINJIZGCRD-INIZCTEOSA-N	265.356	4.351	0	1	CIAF	
Clc1ccccc1O[C@H](c1ccccc1)[C@@H]1CCNC1	95587969	KBLODNDMWLXBEK-RHSMWYFYSA-N	287.790	4.070	0	1	CIAF	
C[C@@]12C=Cc3occc3[C@H]1CC[C@]13C[C@@H](O)[C@H](CC[C@@H]12)C3	169304518	CFQVCHDGVRHXNM-MLVOISFUSA-N	284.399	4.357	0	1	CIAF	
Cc1cc2nc([C@H]3CCCC(=O)CC3)[nH]c2cc1Cl	586883929	IZRLJUKUWHEZSK-JTQLQIEISA-N	276.767	4.142	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(C(C)(C)C)nc2[nH]1	586886952	DULDBRAJTWTFSA-QLJPJBMISA-N	257.381	4.159	0	1	CIAF	
CCc1ccc2nc(/C=C\c3ccsc3)[nH]c2c1	587025590	LOTNPZYEXKJNAJ-XQRVVYSFSA-N	254.358	4.357	0	1	CIAF	
CCCC[C@@H](C(=O)OCC)c1cc2c3c(cccc3n1)CC2	587212302	RWZRBVNWMPPUOQ-OAHLLOKOSA-N	297.398	4.170	0	1	CIAF	
Fc1cccc2[nH]c(C(F)(F)F)c(-c3ccncc3)c12	587633342	ARTKEIMMHTZGTA-UHFFFAOYSA-N	280.224	4.388	0	1	CIAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccc(F)cc2[nH]1	587931208	RIDNOYQTABPYFE-ACJLOTCBSA-N	296.345	4.156	0	1	CIAF	
CCCCCC[C@]1(c2ccco2)NCCc2ccc(O)cc21	963340335	GORZFQGDWKRNJA-IBGZPJMESA-N	299.414	4.345	0	1	CIAF	
C[C@H]1C[C@@H]2CCCCN2[C@H](CCCCCCN(C)C)C1	2356394775	GHSDXPBCILTRFC-KURKYZTESA-N	280.500	4.152	0	1	CIAF	
CC[C@@H](C)C[C@H](C)C=C(C)c1cc(=O)cc(OC)o1	2356854147	RLXRXFFPUSMRGH-NEPJUHHUSA-N	264.365	4.124	0	1	CIAF	
c1cc(OCCN2CCCC2)ccc1CC1CCCCC1	13805420	VZLGFRFRHCTFOI-UHFFFAOYSA-N	287.447	4.284	0	1	CIAF	
Cc1cccc(CNCc2coc(-c3ccc(F)cc3)n2)c1	72185622	FNVOSYMOTZNFBR-UHFFFAOYSA-N	296.345	4.079	0	1	CIAF	
FC(F)(F)[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4	587210141	GPLGOUXWAUNOEU-SNVBAGLBSA-N	277.289	4.001	0	1	CIAF	
CC[C@@H](C)[C@H]1Cc2nc3cccc4c3c(c2C1)CC4	587216115	ZOJPGJYJQDWSSK-DGCLKSJQSA-N	251.373	4.094	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(C)c(-c3cnn(C)c3)c2c1	587641554	HKBUALTYRGPUBR-NSHDSACASA-N	267.376	4.390	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc[nH]3)c(CC(=O)O)c2c1	587643542	GBZFJMVVYKQBRE-NSHDSACASA-N	296.370	4.304	0	1	CIAF	
COc1ccc2c(c1)C[C@H](c1nc3cccc(C)c3[nH]1)CC2	587946178	KUTCLFOHVLVRQK-CQSZACIVSA-N	292.382	4.152	0	1	CIAF	
CC1=CN2[CH]C=CC(C)=C2N1Cc1cc(C)cc(C)c1	2356824375	AUJRRISUFDCTDB-UHFFFAOYSA-N	265.380	4.245	0	1	CIAF	
Cc1c(Cl)cccc1-n1sc2cc(F)ccc2c1=O	1430594	YQNRPZIKWBYEHO-UHFFFAOYSA-N	293.750	4.153	0	1	CIAF	
CCCOC(=O)c1cc2c(cn1)sc1ccccc12	1548506	WBQIIFTZDCVWDP-UHFFFAOYSA-N	271.341	4.016	0	1	CIAF	
COc1ccc(Nc2nccs2)cc1OCC=C(C)C	28569393	DDDNNIIOHMDTCZ-UHFFFAOYSA-N	290.388	4.240	0	1	CIAF	
CCC[C@H](O)c1ccc(C)cc1CCCCCC(=O)O	36378790	TUNWQQVNZIJSFV-INIZCTEOSA-N	278.392	4.016	0	1	CIAF	
COC1=CC(c2ccccc2)=N/C1=C\c1[nH]c(C)cc1C	38219355	FUGZIRFEUIGXBX-YVLHZVERSA-N	278.355	4.006	0	1	CIAF	
CC1=C[C@H]2Cc3[nH]c4cc(Cl)ccc4c(=O)c3[C@@H](C1)C2	45298780	HTKXCIXUSRZRRZ-MNOVXSKESA-N	285.774	4.178	0	1	CIAF	
Cc1ccc2cc(-c3n[nH]c4ccc(C)cc34)[nH]c2c1	64540627	RJCHFZFYZBQJNW-UHFFFAOYSA-N	261.328	4.328	0	1	CIAF	
c1csc(-n2cc(-c3ccnc4ccccc34)cn2)c1	84618798	AHNRUDWDLSZAGN-UHFFFAOYSA-N	277.352	4.149	0	1	CIAF	
CC(C)c1sc(Nc2ccccc2Cl)nc1O	169720319	CGWOWWGIXZJYDE-UHFFFAOYSA-N	268.769	4.369	0	1	CIAF	
C[C@@H]1c2c([nH]c3cccc(Cl)c23)C[C@H]2CCN(C)C[C@@H]12	169725175	WSIMKDRRKSGKNF-TUAOUCFPSA-N	288.822	4.049	0	1	CIAF	
c1ccc(-c2cccc(OCCN3CCCCC3)c2)cc1	200655811	KTFWIJYXMMXKLO-UHFFFAOYSA-N	281.399	4.218	0	1	CIAF	
Clc1cc2nc(CCc3ccccc3Cl)[nH]c2cn1	587058715	IOQKODHMUDEHMV-UHFFFAOYSA-N	292.169	4.050	0	1	CIAF	
CC(C)(C)c1cccc2nc(C(F)(F)C(F)F)[nH]c12	587089618	WDQUVQFTCATRDF-UHFFFAOYSA-N	274.261	4.217	0	1	CIAF	
Nc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1Cl	587209554	RATQBVBAIAXSAE-UHFFFAOYSA-N	280.758	4.236	0	1	CIAF	
COc1ccc2c(c1)C[C@H](c1nc3ccc(C)cc3[nH]1)CC2	587944964	BRGUQCBLXHQWTP-CQSZACIVSA-N	292.382	4.152	0	1	CIAF	
CCCC/C=C\c1nc2cc(Cl)nc(Cl)c2[nH]1	587964718	BLHVAPALPLZPIU-WAYWQWQTSA-N	270.163	4.468	0	1	CIAF	
c1ccc(CCCN[C@@H]2CCc3ccsc3CC2)cc1	1911572120	RNWBMEUYJXOGEO-QGZVFWFLSA-N	285.456	4.218	0	1	CIAF	
Cc1ccc(-c2cc(=O)c3cc(Cl)ccc3[nH]2)cc1	13879114	FOAIABJBSALKPE-UHFFFAOYSA-N	269.731	4.157	0	3	CIAF	
CC1(C)CCC[C@@]2(C)[C@@H]3CCC(=O)O[C@]3(C)CC[C@H]12	105184121	OXLWUQRYCMJFSG-DLTLXFJOSA-N	264.409	4.325	0	3	CIAF	
CN(C)Cc1ccccc1Sc1ccc(Cl)cc1N	332481	GAZPWELASOLBPG-UHFFFAOYSA-N	292.835	4.135	0	1	CIAF	
C[C@H]1C(=O)[C@H](C)[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	1585522	UGXYFKZVHUXJED-RGCFKVTRSA-N	293.410	4.256	0	1	CIAF	
COCc1c2c(C)cccc2c(OC)c2occ(C)c12	13300514	ZYMDFTSPQAXDMT-UHFFFAOYSA-N	270.328	4.358	0	1	CIAF	
COc1ccc(Nc2cc(C)c3c(O)cccc3n2)cc1	15961134	QTBXQVVPVNXUTD-UHFFFAOYSA-N	280.327	4.001	0	1	CIAF	
C[C@@H]1CCc2ccccc2[C@@H]1Nc1nc2ccccc2[nH]1	35905357	GHOVHQYWZYSKQQ-SJKOYZFVSA-N	277.371	4.298	0	1	CIAF	
C[C@H](C(=O)O)c1ccc(SC2CCCC2)cc1F	84727368	BVYDMKMKENYDCP-VIFPVBQESA-N	268.353	4.049	0	1	CIAF	
CCCC[C@@H](CCn1cncn1)c1ccc(Cl)cc1	103223156	JDGGMLSXMSDAMT-ZDUSSCGKSA-N	277.799	4.296	0	1	CIAF	
Fc1cc(Cl)cc2nc(C3(F)CCCCC3)[nH]c12	587132253	OKSVJQNRWIYGAI-UHFFFAOYSA-N	270.710	4.484	0	1	CIAF	
CC(C)(C)c1ccc2nc(-c3ccc(F)c(N)c3)[nH]c2c1	587139817	YKOGIOULTYOBJU-UHFFFAOYSA-N	283.350	4.249	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](C(C)C)(C1CC1)CC2=O	587491300	WCQGIJVQHBWPRH-SFHVURJKSA-N	288.387	4.115	0	1	CIAF	
CC/C=C\[C@@H]1N[C@H](C)Cc2cc(Br)c(F)cc21	587819073	KSCPNMKKSUBOML-SFIVVMFBSA-N	298.199	4.130	0	1	CIAF	
O[C@H](c1cccc(Cl)c1)c1nc(-c2ccoc2)cs1	61907070	ONAAOABCGHWVQU-CYBMUJFWSA-N	291.759	4.138	0	3	CIAF	
CC(C)Oc1ccc(-c2cc(=O)c3ccccc3o2)cc1	26645614	NDAMAXQNAKSMPE-UHFFFAOYSA-N	280.323	4.247	0	1	CIAF	
CN1CCC[C@@H]2[C@H]1c1ccccc1[C@@H]2c1ccccc1F	27441354	XSJXIAITBRNRHO-QXAKKESOSA-N	281.374	4.354	0	1	CIAF	
Cc1ccc(C2=NCCCN=C2c2ccc(Cl)cc2)cc1	40951482	DDURYDCZYAIXRI-UHFFFAOYSA-N	296.801	4.331	0	1	CIAF	
COc1ccc(-c2ncc(-c3ccc(Cl)cc3)[nH]2)cc1	60008220	BYYAQEWAIQKQSL-UHFFFAOYSA-N	284.746	4.406	0	1	CIAF	
O=C1c2ccccc2-c2c3c(nc4ccc(O)c1c24)C=CCC3	586989815	FPAAEYMUJCNHKC-UHFFFAOYSA-N	299.329	4.111	0	1	CIAF	
Cc1ncsc1CCc1nc2cccc(C(C)(C)C)c2[nH]1	587028043	NFQZTMYXXCDWIY-UHFFFAOYSA-N	299.443	4.411	0	1	CIAF	
Fc1cc2nc(CNc3ccccc3Cl)[nH]c2cc1F	587062254	PGNVRAHUAGYYIW-UHFFFAOYSA-N	293.704	4.107	0	1	CIAF	
CSc1ccc2nc(-c3ncccc3Cl)[nH]c2c1	587065391	PDWBTQWQUZGREK-UHFFFAOYSA-N	275.764	4.000	0	1	CIAF	
CNc1cc(Cl)ccc1-c1nc2cccc(F)c2[nH]1	587067339	VGIAKLYLNCHHMJ-UHFFFAOYSA-N	275.714	4.064	0	1	CIAF	
Cc1cc2nc(-c3cc(S)ccc3F)[nH]c2cc1F	587141685	UIGQHQRYEYINJJ-UHFFFAOYSA-N	276.311	4.105	0	1	CIAF	
c1ccc([C@H]2Cc3nc4cccc5c4c(c32)CC5)cc1	587216083	YRGKUYVKDYXYJH-OAHLLOKOSA-N	257.336	4.021	0	1	CIAF	
CC1=CC[C@H](C[C@H]2CC(=O)c3cc(C)cc(N)c3O2)C1(C)C	587407142	XPRLLZQWSJMMOS-KGLIPLIRSA-N	299.414	4.294	0	1	CIAF	
Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)co2)cc1	653696885	TZPFYPAPGGNFAD-UHFFFAOYSA-N	286.718	4.444	0	1	CIAF	
CC(=O)O[C@@H](C)CC=CC=CC=CCCCc1cccnc1	2356446620	CAVUFRNIBLVNLC-KRWDZBQOSA-N	299.414	4.415	0	1	CIAF	
O=c1ccc2cc(/N=C/c3ccc(Cl)cc3)ccc2o1	977196	RBBODLPAWOESCD-VCHYOVAHSA-N	283.714	4.197	0	1	CIAF	
CCc1cccc(C(=O)c2ccc(Cl)cc2Cl)c1O	28762149	PBNAXPINULHPCD-UHFFFAOYSA-N	295.165	4.492	0	1	CIAF	
CN(C)[C@@H]1C[C@@H](c2ccc(F)cc2)c2ccc(F)cc21	29481325	JOESEFFNJUCYQM-DOTOQJQBSA-N	273.326	4.103	0	1	CIAF	
CCN(CC)c1cc2oc(=O)ccc2cc1-c1ccccc1	72127511	DPOBPPOQOUIOGG-UHFFFAOYSA-N	293.366	4.306	0	1	CIAF	
CC1(C)CCCN(CCCn2ccc3ccccc32)C1	82151644	ACSAOZJVYHAOLW-UHFFFAOYSA-N	270.420	4.153	0	1	CIAF	
Cc1cc2nc(-c3cc(F)c(C)c(F)c3)[nH]c2cc1C	587133538	ZOEMVTYYMMTPNM-UHFFFAOYSA-N	272.298	4.433	0	1	CIAF	
c1cc2c3c(c4c(nc3c1)C[C@@H]1CCCC[C@@H]1C4)CC2	587215335	LSIIOYOKMNYPKU-KGLIPLIRSA-N	263.384	4.238	0	1	CIAF	
CCn1ncc(-c2[nH]c3ccc(F)c(Cl)c3c2C)c1C	587631660	GLSPSKYZRUQFFS-UHFFFAOYSA-N	291.757	4.461	0	1	CIAF	
Cc1[nH]c2cc(F)ccc2c1Cc1c(F)cccc1F	587633696	JHFVVROPOXPGRC-UHFFFAOYSA-N	275.273	4.484	0	1	CIAF	
Clc1ccccc1Nc1nc2ccccc2n2cncc12	13441475	AZAJFUFPLNAVHO-UHFFFAOYSA-N	294.745	4.280	0	1	CIAF	
CCCCOc1ccc2cccc(CCNC(=O)CC)c2c1	13781760	YBKSVDVDSZZYQF-UHFFFAOYSA-N	299.414	4.087	0	1	CIAF	
Cc1nc(Nc2ccc(C(C)C)cc2)c2cc[nH]c2n1	27901459	SDNZTNWXTZRPDJ-UHFFFAOYSA-N	266.348	4.133	0	1	CIAF	
CNCCC1=C[C@@H](CCc2ccccc2)c2ccccc21	28523298	LDXCGWWDUYGVEW-QGZVFWFLSA-N	277.411	4.410	0	1	CIAF	
CC(C)=CCCC1=CCc2c(O)cc(C)c(O)c2C1	29547580	CFGVQRKTHMAUPM-UHFFFAOYSA-N	258.361	4.178	0	1	CIAF	
CCC(CC)CNCc1coc(-c2cccc(F)c2)n1	72101737	OCQSLEJLGILISY-UHFFFAOYSA-N	276.355	4.007	0	1	CIAF	
CC(C)N(Cc1cnc[nH]1)c1cccc(-c2ccccc2)c1	96177515	BGTFVTONFTUUFP-UHFFFAOYSA-N	291.398	4.492	0	1	CIAF	
C=Cc1cc2c(cc1O)CC[C@@H]1[C@@H]3CC[C@@H](O)[C@@]3(C)CC[C@@H]21	169294070	BFKMKTXWLSOMEF-HGAKGQHFSA-N	298.426	4.252	0	1	CIAF	
COc1ccc([C@@H]2Nc3ccccc3[C@H]3CCCO[C@H]23)cc1	169323747	OPSHEGFUISGCGA-NEWSRXKRSA-N	295.382	4.125	0	1	CIAF	
Clc1cccc2nc(/C=C/c3ccsc3)[nH]c12	587026822	XYTJRIVMHMPARS-SNAWJCMRSA-N	260.749	4.448	0	1	CIAF	
Fc1ccc(-c2nc3ccc4c(c3[nH]2)CCCC4)cc1F	587146008	ZPRLXKFDOLBNRP-UHFFFAOYSA-N	284.309	4.387	0	1	CIAF	
Cc1ccc(C)c2[nH]c(Cc3c[nH]c4ccc(F)cc34)nc12	587174048	DMMAJUYRKUCNRR-UHFFFAOYSA-N	293.345	4.391	0	1	CIAF	
CC/C=C/CCCC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587404754	HEUAPGLJPJIRCK-ISZGNANSSA-N	287.403	4.438	0	1	CIAF	
CNc1c(-c2ccc(O)cc2)[nH]c2cc(Cl)c(F)cc12	587631819	VYOPXHKGDCQVRK-UHFFFAOYSA-N	290.725	4.375	0	1	CIAF	
N=C(N)c1ccc(-c2ccc(-c3ccccc3)s2)cc1	1857538680	CQTQZIWILBSMCA-UHFFFAOYSA-N	278.380	4.366	0	1	CIAF	
Oc1ccc(Cc2ccc(O)c(Cc3ccccc3)c2)cc1	1857596566	BUEDCLSMGSXHRG-UHFFFAOYSA-N	290.362	4.279	0	1	CIAF	
CCC=Cc1cc(C)ccc1C=CCCCC(N)=O	2356377558	DUTJXTWHSNFZLA-UHFFFAOYSA-N	257.377	4.087	0	1	CIAF	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@]12C	5015181	BLGNCYFCLKRFPN-YSTOQKLRSA-N	296.410	4.174	0	1	CIAF	
Cc1ccc(C(c2ccc(C)cc2)n2ccnc2)cc1	27430298	HAMZGTBINCMYSZ-UHFFFAOYSA-N	262.356	4.138	0	1	CIAF	
Clc1ccc(-c2cncc([C@@H]3C[C@H]4CC[C@@H]3N4)c2)cc1	29123286	PBZKITRBPZIVFA-IKGGRYGDSA-N	284.790	4.010	0	1	CIAF	
c1ccc([C@H]2CN3CCCC[C@@H]3c3ccccc32)cc1	36271784	RDHQAERKGRHFCB-RTBURBONSA-N	263.384	4.359	0	1	CIAF	
Cc1cccc2c1Nc1c(c(=O)[nH]c3c(C)cccc13)S2	64261566	LTRJZZYDZSFBMR-UHFFFAOYSA-N	294.379	4.353	0	1	CIAF	
CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C)(C2)[C@H]13	101493230	HGRDQKZKLIQRMK-WZBLMQSHSA-N	294.442	4.102	0	1	CIAF	
COc1ccc2cc(-c3cc(C=O)ccc3O)ccc2c1	299827665	QDQIAKVGFKHIDT-UHFFFAOYSA-N	278.307	4.034	0	1	CIAF	
Fc1c(F)c(F)c2[nH]c(/C=C\c3ccsc3)nc2c1F	587026514	VEGFVVXPIRAVLV-UPHRSURJSA-N	298.264	4.351	0	1	CIAF	
CC(C)Oc1ccc2nc(-c3ncccc3Cl)[nH]c2c1	587064507	CBOPGEQQUWBSBT-UHFFFAOYSA-N	287.750	4.066	0	1	CIAF	
Cc1cc(-c2cc3c4c(cccc4n2)CC3)ccc1F	587210847	XBNCQONWONNOEP-UHFFFAOYSA-N	263.315	4.448	0	1	CIAF	
c1ccc(-c2cn([C@H]3CCCCc4ccccc43)nn2)cc1	1857598535	STCDISXQWHNTTC-IBGZPJMESA-N	289.382	4.261	0	1	CIAF	
CCCN(CC1CC1)c1nc(C)cc(Nc2ccccc2)n1	3625531	UPHJAMHCFGHFEK-UHFFFAOYSA-N	296.418	4.155	0	1	CIAF	
CC(=O)O[C@H]1C2=C(CC[C@H]2C)[C@@H](C(C)C)CC1(C)C	13379037	FJYZZMXSPUGOKQ-XFJVYGCCSA-N	264.409	4.347	0	1	CIAF	
COc1cc(C)c(Cc2ccccc2O)cc1C(C)C	13385391	LMOMBHWVYZESAR-UHFFFAOYSA-N	270.372	4.423	0	1	CIAF	
Cc1ccc([C@H](N)c2nc3c(cc2C)CCCCC3)cc1	13602750	BIHGADXNWAOVLX-SFHVURJKSA-N	280.415	4.015	0	1	CIAF	
CC1=C[C@H]2Cc3nc4cc(C)ccc4c(N)c3[C@@H](C1)C2	13835502	CPLWNEHDSYQUBC-OLZOCXBDSA-N	264.372	4.121	0	1	CIAF	
FC(F)(F)c1cccc(N2N=NC[C@@H]2c2ccncc2)c1	26161357	XVTPBOXSHGFRDW-CYBMUJFWSA-N	292.264	4.029	0	1	CIAF	
c1ccc(NNC2c3ccccc3Oc3ccccc32)cc1	28230754	HSWYDHHHDXWXPS-UHFFFAOYSA-N	288.350	4.498	0	1	CIAF	
O=C(CCCCCc1ccccc1)Nc1ccc(O)cc1	72107523	QYTIZZMWGWDMJM-UHFFFAOYSA-N	283.371	4.134	0	1	CIAF	
Cc1ccc(-c2cc(NCCc3ccccc3)ncn2)cc1	82161149	HBFGIDZBPOAEEO-UHFFFAOYSA-N	289.382	4.107	0	1	CIAF	
Nc1cc(CCc2c[nH]c3ccccc23)nc2ccccc12	96910887	ZUPFTTVAAVIDSL-UHFFFAOYSA-N	287.366	4.084	0	1	CIAF	
CC1(C)N[C@H]2Cc3c([nH]c4ccccc34)[C@]3(C)CC[C@H]1C[C@@H]23	103993641	QYBCOSRUKXCALD-NRULZOBBSA-N	294.442	4.148	0	1	CIAF	
O[C@@]1(C(F)(F)F)c2ccccc2-c2ccc(C3CC3)cc21	144768983	MBWPWPAYNLPYPU-INIZCTEOSA-N	290.284	4.343	0	1	CIAF	
O=[N+]([O-])c1ccc2[nH]nc(-c3ccc4ccccc4c3)c2c1	164761038	BBXWKRYVNLPACZ-UHFFFAOYSA-N	289.294	4.291	0	1	CIAF	
CCCC1(c2nc3cc(C(F)(F)F)cnc3[nH]2)CCC1	586877933	XQWCJHVVGAVAOZ-UHFFFAOYSA-N	283.297	4.199	0	1	CIAF	
C[C@@H](F)c1cc2c3c(c(O)ccc3n1)C(=O)c1ccccc1-2	586987124	TVBSPCLJDADHCL-SECBINFHSA-N	293.297	4.182	0	1	CIAF	
CC1=C(Br)c2nc3cccc4c3c(c2C1)CC4	587208809	AYSUVESYCWMKFY-UHFFFAOYSA-N	286.172	4.015	0	1	CIAF	
COc1ccc2c(C)c3c(nc2c1C)-c1c(N)cccc1C3	587210439	BQWAQXZWFBIQAE-UHFFFAOYSA-N	290.366	4.014	0	1	CIAF	
CC[C@H](C)c1ccc2[nH]c(-c3cnccn3)c(C)c2c1	587643401	DXVHMVMQUAIGSP-NSHDSACASA-N	265.360	4.447	0	1	CIAF	
CC1(C)CCC(Cc2nc3cccc(C(=O)O)c3[nH]2)CC1	587961736	WGKOQDWLSMBJQC-UHFFFAOYSA-N	286.375	4.020	0	1	CIAF	
Cc1ccccc1-c1csc([C@](C)(O)c2ccccc2)n1	61902764	YOUYJTKCNPQQGX-GOSISDBHSA-N	295.407	4.374	0	3	CIAF	
COc1cc(/C=C\c2ccc(F)cc2)cc(OC)c1	13607314	BXIQOACOSDGVBH-ARJAWSKDSA-N	258.292	4.013	0	1	CIAF	
O=C(O)CCCCCCc1ccc(Cc2ccccn2)cc1	13726574	CAXSWFRSVVXNEL-UHFFFAOYSA-N	297.398	4.250	0	1	CIAF	
COC(=O)/C=C(C)/C=C/C[C@H](C)CCCC(C)(C)OC	29310070	CKWNMUMZTLDHQL-DIKQUNAJSA-N	282.424	4.283	0	1	CIAF	
CCCC(=O)Nc1n[nH]c2cc(-c3ccc(F)cc3)ccc12	49111618	ORRUGYIZWSJRJU-UHFFFAOYSA-N	297.333	4.108	0	1	CIAF	in-vivo
CN([C@H]1CCCc2ccccc21)[C@H]1CC(=O)c2ccccc21	58608389	HPQRVPSYMLEDSN-OALUTQOASA-N	291.394	4.324	0	1	CIAF	
Clc1cccc(/C=C/c2nc3cccnc3[nH]2)c1Cl	587053280	BILSCCWTWWAZKG-VOTSOKGWSA-N	290.153	4.435	0	1	CIAF	
CCc1c(C)nc2cccc3c2c1-c1ccccc1C3=O	587206592	NTLYQVTWNHDQLR-UHFFFAOYSA-N	273.335	4.317	0	1	CIAF	
Cc1cc2nc(-c3ccc4ccccc4c3N)[nH]c2cc1F	587253756	OVADGAIWWMLDMI-UHFFFAOYSA-N	291.329	4.413	0	1	CIAF	
Cc1ccc(OCc2nc3cc(Cl)cc(C)c3[nH]2)cc1	587565499	KDRYEEXBDPTMIH-UHFFFAOYSA-N	286.762	4.412	0	1	CIAF	
Cc1ccccc1N1CCc2c(C)nc3c(O)cccc3c21	1482605	KPMCWEQOSCEPJP-UHFFFAOYSA-N	290.366	4.251	0	1	CIAF	
CN(Cc1ccccc1)CC12C[C@]3(C)CC1C[C@]3(C)C2	40864577	PDOHYBUEIUJJAT-FXSDRFNOSA-N	269.432	4.335	0	1	CIAF	
Oc1ccc(N(Cc2ccccc2)c2ccc(O)cc2)cc1	40975017	VITMDTTVIXRRFN-UHFFFAOYSA-N	291.350	4.436	0	1	CIAF	
CN(C)[C@H]1Cc2ccccc2[C@H](C2CCCCC2)C1	113502184	HPJYLXUSOIBNGG-WMZOPIPTSA-N	257.421	4.227	0	1	CIAF	
O=C(O)c1cc2c(-c3cccc4[nH]ccc34)cccc2[nH]1	263620916	PXFRZQUQSWYJFD-UHFFFAOYSA-N	276.295	4.014	0	1	CIAF	in-vitro
CCc1ccc(-c2nc3ccnc(C)c3[nH]2)cc1CC	586879161	KWGZEOUHHXNWSA-UHFFFAOYSA-N	265.360	4.058	0	1	CIAF	
Fc1cc(F)c2[nH]c([C@@H]3C[C@@]34CCc3ccccc34)nc2c1	586883279	AJRBTZGDRSJKEA-SCLBCKFNSA-N	296.320	4.213	0	1	CIAF	
CC(=O)c1ccccc1-c1cc2c3c(cccc3n1)CC2	587214269	QNDMDRQSFPRISS-UHFFFAOYSA-N	273.335	4.203	0	1	CIAF	
CC[C@@H](C)c1ccc(Nc2nc(CC(=O)O)cs2)cc1	1772625353	KNKAPZMIQWLEGN-SNVBAGLBSA-N	290.388	4.027	0	1	CIAF	
O=C(O)C[C@@H]1[C@H](C=CC=Cc2ccccc2)[C@@H]2C=CC=C[C@@H]12	2356687581	SZUFNDPERRXZFL-WJFTUGDTSA-N	292.378	4.335	0	1	CIAF	
CCO[C@H]1C=C(CCC=C(C)CCC=C(C)C)C(=O)O1	2356698279	PMIPZYUJQIUNJZ-MRXNPFEDSA-N	278.392	4.305	0	1	CIAF	
C[C@@H](c1ccc2c(c1)[nH]c1ccccc12)n1ccnc1	1894685	VCFYTQOGKYSBGI-LBPRGKRZSA-N	261.328	4.127	0	1	CIAF	in-vivo
COc1ccc(Cc2oc3cccc(O)c3c2C)cc1	28221015	LYKVNPSSJWCYFQ-UHFFFAOYSA-N	268.312	4.046	0	1	CIAF	
Cc1ccccc1-c1ccccc1[C@@H]1CCN(C)C1	96175944	FBKQBOIUAVUKOR-OAHLLOKOSA-N	251.373	4.081	0	1	CIAF	
c1ccc(-c2nc3ccc(N4CCCCCC4)nc3o2)cc1	96911325	TWPOSHYTJIEOQE-UHFFFAOYSA-N	293.370	4.270	0	1	CIAF	
Cc1cncc2nc([C@H](C)SCc3ccccc3)[nH]c12	586962643	UCZSIFSDRBPRCV-LBPRGKRZSA-N	283.400	4.261	0	1	CIAF	
Cc1cc2nc(CCc3ccccc3F)[nH]c2cc1C	587148709	FCULZBUSKHZSLG-UHFFFAOYSA-N	268.335	4.104	0	1	CIAF	
Cc1ccc2[nH]c(-c3ccc(CN=O)cc3)nc2c1C	587190161	KULJMJUWARQKSW-UHFFFAOYSA-N	265.316	4.113	0	1	CIAF	
CC(C)=CCC/C(C)=C\c1nc2cc3c(cc2[nH]1)OCO3	587968141	PILIJQRGCHWMLA-GHXNOFRVSA-N	284.359	4.441	0	1	CIAF	
C=C1C(c2ccccc2F)=CC(=O)N1c1cccc(Cl)c1	1857584981	YGBSBSWGNIJYEF-UHFFFAOYSA-N	299.732	4.423	0	1	CIAF	
c1ccc(CCN2CC[C@@H]3c4ccccc4CC[C@H]3C2)cc1	1492988	DXALZRXMUCRVSF-FPOVZHCZSA-N	291.438	4.281	0	1	CIAF	
Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C(C)C)CC3	13757610	JQFYCRLNYBLZGP-QGZVFWFLSA-N	293.410	4.231	0	1	CIAF	
O=C(O)/C=C/c1ccc(-c2ccc(F)cc2)c(Cl)c1	40862402	FDYYVCWZNRFURU-KRXBUXKQSA-N	276.694	4.244	0	1	CIAF	
CCC12C[C@@H]3C[C@H](C1)CC(N(C)Cc1ccccc1)(C3)O2	40981186	LXKQTCBHFTZJNI-LPOKXYRGSA-N	285.431	4.204	0	1	CIAF	
CCCCC[C@@H](C)NCc1coc(-c2ccccc2O)n1	72102283	UFYIEMXKBWIDAF-CYBMUJFWSA-N	288.391	4.106	0	1	CIAF	
Cc1ccc([C@@H]2COC(c3c(F)cccc3F)=N2)c(C)c1	98082152	BUDSHKNXNJDUFO-HNNXBMFYSA-N	287.309	4.100	0	1	CIAF	
Nc1oc2cnccc2c1Nc1cccc(CC2CC2)c1	222993949	GXXUVYQXYGTVEF-UHFFFAOYSA-N	279.343	4.106	0	1	CIAF	
c1ccc(N2N=N[C@@H]3[C@H]4C[C@@H]([C@@H]5c6ccccc6[C@@H]45)[C@H]32)cc1	299814848	UKTVKFFIDCNWLV-XREYTECCSA-N	287.366	4.142	0	1	CIAF	
CC[C@H]1OCCC[C@@H]1c1nc2ccc(C(F)(F)F)cc2[nH]1	586908119	BQMPZWBFSWVHIR-GXFFZTMASA-N	298.308	4.254	0	1	CIAF	
Fc1ccc2c(-c3nc4cc(Cl)cnc4[nH]3)coc2c1	587175918	XZBUFPHYBHNAJQ-UHFFFAOYSA-N	287.681	4.164	0	1	CIAF	
O=C(c1csc(Cl)n1)c1coc2ccc(Cl)cc12	587278529	IJNRQLFUBAJILN-UHFFFAOYSA-N	298.150	4.427	0	1	CIAF	
Fc1cccc(-c2cnc3cnc(-c4cccs4)cn23)c1	653763565	QVGQNASKTLUEPR-UHFFFAOYSA-N	295.342	4.264	0	1	CIAF	
CCCCc1ccc(-c2ccc([C@H](N)N=O)cc2)cc1	957756707	JIYWYJBDDWDLOS-QGZVFWFLSA-N	268.360	4.420	0	1	CIAF	
CC1=C(C)C[C@](C)([C@@H]2NCCc3ccc(O)cc32)CC1	963354943	ZHMHFWITQXUPKD-QZTJIDSGSA-N	271.404	4.106	0	1	CIAF	
CC(C)[C@@H](c1ccc(Cl)cc1)[C@@H]1CCCCN1	35090388	SSUIQPFKMQJHGV-GJZGRUSLSA-N	251.801	4.222	0	1	CIAF	in-vitro
CN1CCC(c2ccccc2Cc2ccc(F)cc2)CC1	39244731	JEIVOSPRYOATJI-UHFFFAOYSA-N	283.390	4.226	0	1	CIAF	
Cc1[nH]c2ccc(Cl)cc2c(=O)c1-c1ccccc1	64539867	NESKZTXVHZBGFS-UHFFFAOYSA-N	269.731	4.157	0	1	CIAF	
CC(=O)O[C@]1(C)CC[C@]23C[C@@H]1C(C)(C)[C@H]2CC[C@@H]3C	102699632	HQKQRXZEXPXXIG-RFOKVQRGSA-N	264.409	4.181	0	1	CIAF	
C[C@H](O)c1ccc(-c2ccc3cc(O)ccc3c2)cc1	299829314	ZZWJTQYGEHAKTR-LBPRGKRZSA-N	264.324	4.266	0	1	CIAF	
CC(C)(Cl)c1nc2cc(Cl)cc(Cl)c2[nH]1	587009265	YQIPCLOXTXWEJU-UHFFFAOYSA-N	263.555	4.344	0	1	CIAF	
C[C@H]1C[C@H](C)CC2(C1)NCCc1cccc(Cl)c12	963381033	NVAUXGGAJPMUQC-RYUDHWBXSA-N	263.812	4.137	0	1	CIAF	
CC[C@H](C)c1ccc(Nc2nc(CC(=O)O)cs2)cc1	1772625352	KNKAPZMIQWLEGN-JTQLQIEISA-N	290.388	4.027	0	1	CIAF	
Nc1ccc(/C=C/c2ccnc(-c3ccccc3O)c2)cc1	1857542023	KISVWYDRGWHAGU-AATRIKPKSA-N	288.350	4.207	0	1	CIAF	
c1csc(-c2nccc3c2[nH]c2ccccc23)c1	12942021	VINZHXJVOFAMRY-UHFFFAOYSA-N	250.326	4.445	0	1	CIAF	
COc1cccc([C@@H]2CCCN(C3CCCCC3)C2)c1	29248559	DOMDNBVHXGMNHG-MRXNPFEDSA-N	273.420	4.207	0	1	CIAF	
CCCN(CCC)[C@@H]1CCc2cc(O)c(Cl)cc2C1	29341614	KRPQVHJFJHMUNZ-CQSZACIVSA-N	281.827	4.025	0	1	CIAF	
O=C(O)c1cc2c(o1)c1ccccc1n2-c1ccccc1	29390784	MLOQSKIDJAEDOJ-UHFFFAOYSA-N	277.279	4.075	0	1	CIAF	
CCC[C@@]1(CC(=O)O)CCCc2c1[nH]c1ccccc21	39202918	KKRYNGGHZWOKMP-KRWDZBQOSA-N	271.360	4.017	0	1	CIAF	
C(=C/c1ccnc(-c2ccccc2)n1)\c1ccccc1	58506372	RVYUDFWZPOLARO-VAWYXSNFSA-N	258.324	4.314	0	1	CIAF	
CCCC/C=C1\C[C@H]1c1[nH]c2ccccc2c(=O)c1C	85545033	GZTNAYHHLYSZJM-XETPBLJFSA-N	267.372	4.440	0	1	CIAF	
Clc1ccc(COc2cccc(Cn3ccnc3)c2)cc1	95584680	PNHKKCQOSSAOIK-UHFFFAOYSA-N	298.773	4.164	0	1	CIAF	
Nc1nc2ccccc2c2cc(C3CCCC3)oc12	96914089	NZQOISBDDYSGFT-UHFFFAOYSA-N	252.317	4.221	0	1	CIAF	
Fc1ccc(C(F)(F)F)c(-c2ccc3[nH]ncc3c2)c1	169329438	TVAIIHSCCMEHLG-UHFFFAOYSA-N	280.224	4.388	0	1	CIAF	
Cc1nc2ccc(N)cc2nc1-c1ccc2ccccc2c1	223517649	BYQDZPUIUZXUNB-UHFFFAOYSA-N	285.350	4.341	0	1	CIAF	
Clc1cnc(Cl)c2[nH]c(/C=C/c3ccsc3)nc12	587025097	GNMDNAXMKCYRJZ-OWOJBTEDSA-N	296.182	4.497	0	1	CIAF	
Fc1ccc2nc(/C=C/c3ccsc3)[nH]c2c1F	587026637	WEQJGVYDDGOQGL-DAFODLJHSA-N	262.284	4.073	0	1	CIAF	
CCc1ccccc1NC(=O)c1nc2cc(Cl)ccc2[nH]1	587241234	RQKDDWHQNGAMIR-UHFFFAOYSA-N	299.761	4.031	0	1	CIAF	
CCCC/C=C/c1nc2cc(C(F)(F)F)ncc2[nH]1	587966536	VUMLDVLKUVTWQS-AATRIKPKSA-N	269.270	4.180	0	1	CIAF	
CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)CCC2	653823785	AAVTYZWHGZWZCB-RMKNXTFCSA-N	277.411	4.321	0	1	CIAF	
Cn1c(C(=O)Nc2ccccc2)c(Cl)c2sccc21	1772652277	GCGBSUZLNQNREE-UHFFFAOYSA-N	290.775	4.146	0	1	CIAF	
C[C@H](N1Cc2ccccc2C1=O)C12CC3CC(CC(C3)C1)C2	1857756681	SQIIIEJSTZNZLF-IVKJLDKCSA-N	295.426	4.247	0	1	CIAF	
Oc1ccc2cc(-c3cc(F)c(O)cc3F)ccc2c1	13645040	VLJUOFGVEJAFFK-UHFFFAOYSA-N	272.250	4.196	0	1	CIAF	in-vivo
O=C(CCCCCCc1ccccc1)C(F)(F)F	26641734	LKXJGCHERZYPOU-UHFFFAOYSA-N	258.283	4.311	0	1	CIAF	in-vivo
c1ccc([C@H]2Cc3ccccc3NC(C3CC3)=N2)cc1	27092029	FPISNSPKMKWBFO-QGZVFWFLSA-N	262.356	4.204	0	1	CIAF	
N[C@H]1C[C@H](c2c[nH]c3ccc(Oc4ccccc4)cc32)C1	299845860	KUJBWNONBWTAMM-JOCQHMNTSA-N	278.355	4.165	0	1	CIAF	
Cc1c(F)ccc2nc(-c3ccoc3C3CC3)[nH]c12	586902270	XBKRSPCFTPOQAM-UHFFFAOYSA-N	256.280	4.148	0	1	CIAF	
CC[C@H](O[C@H]1CCC[C@H](C)C1)c1nc2cncc(C)c2[nH]1	587952102	LXFTWRDUXQQEOZ-WHOFXGATSA-N	287.407	4.313	0	1	CIAF	
c1csc(-c2cn3c(-c4cccs4)cnc3cn2)c1	653755640	FTRPZMMJTUZSDQ-UHFFFAOYSA-N	283.381	4.186	0	1	CIAF	
CC(=O)O[C@@H](C=C(C)CCC=C(C)C)Cc1ccoc1	2356506767	JWQMIWVWMJJQDR-KRWDZBQOSA-N	276.376	4.447	0	1	CIAF	
Cc1ccc2ncc(CSCc3ccccc3)n2c1	27556778	KPBDFMQQUBBRIV-UHFFFAOYSA-N	268.385	4.076	0	1	CIAF	
Fc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(F)ccc32)cc1	29231013	AKWMCQOXGLJZLJ-ZWKOTPCHSA-N	285.337	4.247	0	1	CIAF	
CCCc1ccc2c(c1O)CC[C@@H](N(CCC)CCC)C2	45192211	NZCTWKJBDAZLQS-QGZVFWFLSA-N	289.463	4.324	0	1	CIAF	
c1ccc(Nc2nc(-c3ccc4[nH]ncc4c3)cs2)cc1	63298306	CTJAMSGCMYAVCZ-UHFFFAOYSA-N	292.367	4.430	0	1	CIAF	
CCN(CC)Cc1cn(CC=C(C)C)c2ccccc12	64540258	VJHRJRUVIWBHAJ-UHFFFAOYSA-N	270.420	4.449	0	1	CIAF	
O=C1CC(=O)CC(c2cccc(-c3ccc(Cl)cc3)c2)C1	102924636	VTBOFFAQVYSKGC-UHFFFAOYSA-N	298.769	4.413	0	1	CIAF	
Cc1ccc2nc([C@@H](C)c3ccc(N(C)C)cc3)[nH]c2c1	587196021	OTIAPLKRISBWCD-ZDUSSCGKSA-N	279.387	4.089	0	1	CIAF	
Cc1occc1C(=O)c1coc2ccc(Cl)cc12	587276165	LXSDBCZHMKEXJX-UHFFFAOYSA-N	260.676	4.219	0	1	CIAF	
COc1cc2nc(/C=C(/C)CCC=C(C)C)[nH]c2cn1	587969521	YQVVRBUHKOGEMP-WQLSENKSSA-N	271.364	4.116	0	1	CIAF	
CCCCOC(=O)N[C@H](C)c1nc2ccc(F)cc2s1	653700246	BTXVWRXDWVMZOH-SECBINFHSA-N	296.367	4.023	0	1	CIAF	
Cc1cc([C@@H]2NCCc3cc(C)c(F)cc32)c2cc[nH]c2c1	962372848	HZYWJEQUFKHJDF-LJQANCHMSA-N	294.373	4.159	0	1	CIAF	
Cc1c(-c2ccccc2)cc(O)c2nc3ccccc3n12	13216439	WJQRGKKWFXPXMV-UHFFFAOYSA-N	274.323	4.169	0	1	CIAF	
COc1cc(/C=C/c2ccc(F)cc2)cc(OC)c1	13607299	BXIQOACOSDGVBH-ONEGZZNKSA-N	258.292	4.013	0	1	CIAF	
CCCC1(CCC)C2CN(C(C)C)CC1CN(C(C)C)C2	26974691	MTNIELJZZVPDGP-UHFFFAOYSA-N	294.527	4.253	0	1	CIAF	
CC(C)Oc1ccc2c(c1)[C@@]13CCCC[C@@H]1[C@@H](C2)N(C)CC3	36294361	ZLJPTHIRPRJHFG-MISYRCLQSA-N	299.458	4.162	0	1	CIAF	
C=C1c2ccccc2C(=O)N(C)c2ccc(C(C)C)cc21	95555289	RUOLLTVTQPJIRV-UHFFFAOYSA-N	277.367	4.462	0	1	CIAF	
O[C@@]1(C(F)(F)F)c2ccccc2-c2cc(Cl)ccc21	144681334	YFVIPUUOEPTNDR-ZDUSSCGKSA-N	284.664	4.119	0	1	CIAF	
CC(=O)O[C@H]1C/C=C(\C)CC[C@H]2[C@@H](/C=C/1C)C2(C)C	154533077	NHDCQMVLIJWKMN-IRMQNLBCSA-N	262.393	4.267	0	1	CIAF	
Fc1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1	587079838	HPXHZPDARWNNIM-AWEZNQCLSA-N	288.709	4.032	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](C1(C)CCCCCC1)O2	587405545	LYDDGLGKXRBHQI-MRXNPFEDSA-N	287.403	4.272	0	1	CIAF	
CCOc1ccc(OCC)c(-c2nc3ccccc3[nH]2)c1	587779025	WVKOAPSIJKDHFK-UHFFFAOYSA-N	282.343	4.027	0	1	CIAF	
CC(=O)O[C@@H]1C[C@@H]2C(C)=CC[C@H](C(C)C)[C@@H]2C=C1C	2356648526	FQGGURIZYRSKFD-WCXIOVBPSA-N	262.393	4.123	0	1	CIAF	
Cc1ccc(Sc2cncc3sc(CO)cc23)cc1	13862321	WJRCKUZHLDRTKL-UHFFFAOYSA-N	287.409	4.248	0	1	CIAF	
COc1cc(O)cc(/C=C/Sc2ccccc2)c1	40979966	JVTWLTOMYSKTRX-BQYQJAHWSA-N	258.342	4.164	0	1	CIAF	
c1ccc(Cn2c(Cc3ccccn3)nc3ccccc32)cc1	53243450	WNUBNVJNMRSULA-UHFFFAOYSA-N	299.377	4.070	0	1	CIAF	
O=C(O)C[C@H]1c2ccccc2-c2ccc3ccccc3c21	95618175	GQNBDGXKDJSVGQ-KRWDZBQOSA-N	274.319	4.427	0	1	CIAF	endogenous,in-man
O=C(NC1CCCCC1)[C@@]12CCC[C@H]3C[C@@H](CC[C@H]31)C2	299849787	WTDPQLXMGYVKBU-CXHZTBPHSA-N	275.436	4.042	0	1	CIAF	
Cc1ccc2nc(C3(c4cccc(Cl)n4)CC3)[nH]c2c1C	587084511	OFDDLUXYUNBCHQ-UHFFFAOYSA-N	297.789	4.308	0	1	CIAF	
Fc1cccc([C@H]2C[C@H]2c2nc3cc(Cl)ncc3[nH]2)c1	587161379	NENINOURENBPBN-GHMZBOCLSA-N	287.725	4.022	0	1	CIAF	
Cc1cc(-c2cc3c4c(cccc4n2)CC3)cc(C)c1O	587215326	FSZPMBLZJKHMLQ-UHFFFAOYSA-N	275.351	4.323	0	1	CIAF	
Cc1ccc(NC2(c3nc4cccnc4[nH]3)CCCC2)cc1	587236705	FULAVCHXEPFVRP-UHFFFAOYSA-N	292.386	4.148	0	1	CIAF	
COC(=O)Nc1ccc(-c2nc3c(C)cc(C)cc3[nH]2)cc1	587243056	CMEFXRCQAZETLD-UHFFFAOYSA-N	295.342	4.025	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CC[C@H](CC(C)C)C1)O2	587409512	WDFPULJCCPOMDN-FZKQIMNGSA-N	287.403	4.127	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2c(Cl)ccnc2[nH]1	587955945	WXUCLARYFGIELY-UHFFFAOYSA-N	285.778	4.246	0	1	CIAF	
C=C(c1ccc(OC)cc1)c1nc(C)nc2ccccc12	1772597432	LHIIXZMSXRDIET-UHFFFAOYSA-N	276.339	4.008	0	1	CIAF	
Cc1ccc(C2=C(c3cccc(Cl)c3)C(=O)OC2)cc1	1857655934	JUGRWQQMEXFVAU-UHFFFAOYSA-N	284.742	4.116	0	1	CIAF	
COc1ccc(-c2cc3cc(F)ccc3cn2)cc1	61968988	WCTPGMZANYLWRX-UHFFFAOYSA-N	253.276	4.050	0	3	CIAF	
c1ccc([C@@H](c2ccn(-c3ccccc3)c2)n2ccnc2)cc1	28235176	YXTSXRAOMZGEAR-FQEVSTJZSA-N	299.377	4.312	0	1	CIAF	
CN(C)[C@H]1C[C@H](c2cccc(Cl)c2)c2ccccc21	29488600	KGXBQCWQCWGBSR-SJORKVTESA-N	271.791	4.478	0	1	CIAF	
COP(=O)(OC)[C@@H](Nc1ccccc1)C1CCCCC1	103299931	JGZXNJWMYSJSNC-OAHLLOKOSA-N	297.335	4.491	0	1	CIAF	
Cc1ccc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c(F)c1	587146553	PZCXMOOMKLDACL-UHFFFAOYSA-N	295.239	4.091	0	1	CIAF	
CC(=O)c1ccc2nc(-c3coc4cc(F)ccc34)[nH]c2c1	587174545	KOAPFSDGXNZDAJ-UHFFFAOYSA-N	294.285	4.318	0	1	CIAF	
Cc1c(-c2ccnc(Cl)c2)nc2cccc3c2c1CC3	587208895	DBONYPCPBOJBNI-UHFFFAOYSA-N	280.758	4.357	0	1	CIAF	
Fc1ccc(Cc2cnc3cccc4c3c2CC4)cc1	587212138	FALHGXXKNUGDDY-UHFFFAOYSA-N	263.315	4.063	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@]1(CC[C@H]1C(C)C)CC2=O	587484615	TWOXHNWOTPDHMH-KBXCAEBGSA-N	288.387	4.115	0	1	CIAF	
COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccccc2[nH]1	587932792	ZNAZOPHOYWXQKJ-ACJLOTCBSA-N	278.355	4.017	0	1	CIAF	
Fc1cc2[nH]c([C@@H]3C[C@H]4C=C[C@@H]3C4)nc2cc1Cl	587966385	DZBVFSFFHPHDET-DJLDLDEBSA-N	262.715	4.035	0	1	CIAF	
C/C(=C\c1nc2c(C)ccnc2[nH]1)C1CCCCC1	587966721	FYOWLKZHOKQHRM-ZRDIBKRKSA-N	255.365	4.250	0	1	CIAF	
CCCCn1cc(CN2CCCCC2)c2ccccc21	1857649006	MJQQHUDXURQOBW-UHFFFAOYSA-N	270.420	4.427	0	1	CIAF	
Oc1ccc2cc(-c3noc4ccc(O)cc34)ccc2c1	12353761	YYYAIZDBIRJKQS-UHFFFAOYSA-N	277.279	4.059	0	1	CIAF	
F[C@]1(c2ccccc2)CN2CCC[C@H]2c2ccccc21	29242394	PTMNJYJTNVNFHS-ROUUACIJSA-N	267.347	4.050	0	1	CIAF	
CCCCN(C(=O)C(C)C)c1nc(-c2ccccc2)co1	39246441	WCUNEYPKZSPHCF-UHFFFAOYSA-N	286.375	4.131	0	1	CIAF	
CN(C)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12	40860425	HYMKTJILLZRYQV-UHFFFAOYSA-N	288.753	4.489	0	1	CIAF	
C[n+]1cc(Nc2ccccc2Cl)cc2ccccc21	66157039	YCVBKKXPQZOMIW-UHFFFAOYSA-N	269.755	4.061	0	1	CIAF	
Oc1cc(C(F)=C(F)F)ccc1Oc1cccc(F)n1	95575776	PKNAJACOEMUPCS-UHFFFAOYSA-N	285.196	4.253	0	1	CIAF	
CCCOc1ccc(/C=C/c2cc(O)cc(O)c2)cc1	144113454	VEXHFQBWHVHODL-ONEGZZNKSA-N	270.328	4.057	0	1	CIAF	
Cc1ccc(CSCCc2nc3ccc(O)cc3[nH]2)cc1	586971280	QHOKZIFTLKXPPT-UHFFFAOYSA-N	298.411	4.053	0	1	CIAF	
CCC[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587527045	YGIBEKOPRAUWPL-KRWDZBQOSA-N	258.361	4.089	0	1	CIAF	
Cc1cc(Cl)cc2[nH]c(C(=O)CCc3ccccc3)nc12	587953570	MLIGTXVFFSZTKL-UHFFFAOYSA-N	298.773	4.340	0	1	CIAF	
Clc1ccccc1-c1[nH]cnc1Cc1ccccc1	653856291	XCZFQJPUQCMOMP-UHFFFAOYSA-N	268.747	4.321	0	1	CIAF	
C[C@@H]1C[C@H]1[C@@]1(C)NCCc2c(Cl)cc(Cl)cc21	963120564	KFNHSKWZKCCSAT-XPLICSAQSA-N	270.203	4.010	0	1	CIAF	
CCC=CC[C@@H](O)C=CC=CCCCCCCC(=O)O	2356392690	LUZYMVXBIJSYFM-MRXNPFEDSA-N	280.408	4.241	0	1	CIAF	
CC(C)NC(=O)c1cc2c(s1)-c1ccccc1SC2	6738617	JRENLTFRVQYZNP-UHFFFAOYSA-N	289.425	4.159	0	1	CIAF	
C[C@@H](CN1CCCC1)Oc1ccc(Cc2ccccc2)cc1	13805394	XTIKQKAGBRRODN-KRWDZBQOSA-N	295.426	4.141	0	1	CIAF	
COc1ccc2c(c1)SCc1c-2n(C)c2ccc(O)cc12	34801475	GQXGANPOBPDRHE-UHFFFAOYSA-N	297.379	4.165	0	1	CIAF	
Oc1ccc(-c2cccc(-c3cccc(O)c3)c2)cc1	40866517	ZLXYVSIHQWSFFU-UHFFFAOYSA-N	262.308	4.432	0	1	CIAF	
c1ccc(N2COc3c(ccc4ccccc34)C2)cc1	49049460	JQPGLJYFBDBJSQ-UHFFFAOYSA-N	261.324	4.196	0	1	CIAF	
Oc1ccc(Nc2nc(-c3cccc(F)c3)cs2)cc1	87612844	OBWZLPLEMKCNSE-UHFFFAOYSA-N	286.331	4.398	0	1	CIAF	
Oc1ccc(C(c2ccc(O)cc2)C2CCCC2)cc1	118418010	AFMUOJOWUVGMSH-UHFFFAOYSA-N	268.356	4.420	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(F)cc2)C[C@H]2C[C@@H](F)[C@H]1N2C	169305644	IADBQJBYXQKMJN-UTSKFRMZSA-N	279.374	4.140	0	1	CIAF	
Cc1ccc(Cc2cc3c4c(cccc4n2)CC3)cc1	587212812	DNGZIHMFSWYSSZ-UHFFFAOYSA-N	259.352	4.233	0	1	CIAF	
Nc1cc(-c2nc3cc(Cl)ncc3[nH]2)c2ccccc2c1	587251717	LZZODMYWGSJCAR-UHFFFAOYSA-N	294.745	4.014	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCC(F)=C(F)F)O2	587381146	GTXUDEJTBCLXQF-OAHLLOKOSA-N	299.292	4.159	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](c1ccccc1)(C(C)C)O2	587402830	HZJFCLCTTYAHCZ-IBGZPJMESA-N	295.382	4.094	0	1	CIAF	
CC[C@@H](C)C[C@]1(CC)CC(=O)c2cc(C)cc(N)c2O1	587403816	RMHOSEXLHYNVRD-PIGZYNQJSA-N	275.392	4.127	0	1	CIAF	
Cc1cc([C@]2(C)NCCc3cccc(Cl)c32)c(C)s1	963390426	JIYDPRUQWJGZDU-INIZCTEOSA-N	291.847	4.428	0	1	CIAF	
O=c1c(CNc2cccc(Cl)c2)coc2ccccc12	1857761361	CXHVFEBSFMZLGI-UHFFFAOYSA-N	285.730	4.059	0	1	CIAF	
C[C@@H]1C[C@@]23CC[C@H]1C[C@@H]2[C@@]12CCC[C@@H](CNC1)[C@@H]2CC3	2356348039	WOBQEMZVRFCMHV-KYQPOWKGSA-N	273.464	4.229	0	1	CIAF	
CCCCC=CC=CC=C[C@@H]1CC[C@@H](OC)[C@H](C)N1C	2356522173	YIOUPFBHICGXGU-RCCFBDPRSA-N	277.452	4.343	0	1	CIAF	
CO[C@@H](C)c1oc2c(C)c3oc(=O)cc(C)c3cc2c1C	1026739	JFSRDKGQQWQUPR-NSHDSACASA-N	286.327	4.172	0	3	CIAF	
CN(C)[C@H]1CC[C@@H](c2ccccc2)c2ccccc21	5764878	ZLYGADOSSMOOPG-YJBOKZPZSA-N	251.373	4.215	0	1	CIAF	
CN1CCC[C@@H]1c1ccc(/C=C/c2ccccc2)nc1	28472968	IAIMFIRBZCRBRR-SXAWMYDMSA-N	264.372	4.019	0	1	CIAF	
NCc1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1	43020165	KZJUWSNJQLYDFA-UHFFFAOYSA-N	299.377	4.356	0	1	CIAF	
Clc1ccc([C@@H]2C[C@@H]3Cc4ccccc4N2O3)cc1	53298562	FNSTXZYMPUBBTH-HOCLYGCPSA-N	271.747	4.148	0	1	CIAF	
c1ccc(Oc2cncc(NC3CCCCCC3)n2)cc1	82068572	BEQXXXRFMOCUKL-UHFFFAOYSA-N	283.375	4.404	0	1	CIAF	
O=c1cc(-c2ccccc2)c2ccc(Cl)cc2o1	96933092	HTGWSKSPVBICQE-UHFFFAOYSA-N	256.688	4.113	0	1	CIAF	
O=C(c1ccco1)N1CC[C@@H]2C[C@@H]1c1c(Cl)cccc12	103045412	PGEAULDVHCROPG-ZWNOBZJWSA-N	287.746	4.008	0	1	CIAF	
Cc1ccc2c(c1C)N1Cc3ccc(C)c(C)c3N(C2)C1	103179806	WKSNLSNADBYKNK-UHFFFAOYSA-N	278.399	4.218	0	1	CIAF	
Cc1cc(F)c2[nH]c(-c3cccc4c3OCC4(C)C)nc2c1	586911938	MKUOTKIPRUXMJU-UHFFFAOYSA-N	296.345	4.347	0	1	CIAF	
Cc1cc(C)c2[nH]c(C[C@@H](N)c3ccccc3Cl)nc2c1	587057851	SEMBSKJMLNWVAU-CQSZACIVSA-N	299.805	4.076	0	1	CIAF	
COc1c(F)ccc(F)c1-c1nc2cc(C)cc(C)c2[nH]1	587132902	LESAFGDWMPEIRM-UHFFFAOYSA-N	288.297	4.134	0	1	CIAF	
CNc1c(F)cccc1-c1nc2ccc(C(C)(C)C)nc2[nH]1	587135588	ITUWZFHLQBUBEY-UHFFFAOYSA-N	298.365	4.103	0	1	CIAF	
Cc1ccc(/C=C\c2nc3cc4cn[nH]c4cc3[nH]2)cc1F	587146257	GHYNAGIJMJFEOT-PLNGDYQASA-N	292.317	4.057	0	1	CIAF	
Cc1scnc1[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587536113	RKJIAIKZZRPLKE-OAHLLOKOSA-N	299.395	4.037	0	1	CIAF	
COc1ccc(C)cc1-n1nc2cc1Oc1ccc(F)cc1-2	587874689	HVDIBEOOTQSPRQ-UHFFFAOYSA-N	296.301	4.101	0	1	CIAF	
c1ccc([C@@H]2C[C@H]2Cc2nc3ccc4ncccc4c3[nH]2)cc1	587961783	UIXUKGVQIDQXPI-HOCLYGCPSA-N	299.377	4.457	0	1	CIAF	
CC(=O)N1CCO[C@@H]1C(C)(C)CC=C(C)CCC=C(C)C	1857618760	KSTUEKRRVXUVIG-QGZVFWFLSA-N	293.451	4.300	0	1	CIAF	
CCn1c(=O)c2c(c3ccccc31)Nc1ccccc1S2	1857750146	VUHGPRNSGQUJNK-UHFFFAOYSA-N	294.379	4.230	0	1	CIAF	
CC(C)=CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1C2(C)C	1482087	CFUQBFQTFMOZBK-QUCCMNQESA-N	299.458	4.273	0	1	CIAF	in-man
Cc1cc([C@@H](O)CCCc2ccccc2)cc(C)c1O	6484498	UYEGHEVKFCTVSM-KRWDZBQOSA-N	270.372	4.065	0	1	CIAF	
CCCCN1CCC2(CCCc3ccccc32)CC1	13455484	GWZNBTHONPZRPP-UHFFFAOYSA-N	257.421	4.157	0	1	CIAF	
CCCCC[C@H]1C(=O)CC[C@@H]1CCCCCC(=O)O	14619960	MTWJEFNRVOYKJI-UONOGXRCSA-N	268.397	4.197	0	1	CIAF	
CCCN1Cc2ccccc2[C@]12CCCc1ccccc12	27658040	KYNNDIHONYPBAM-HXUWFJFHSA-N	277.411	4.492	0	1	CIAF	
CC1(C)CCC[C@]2(C)[C@@H](CCC(=O)O)[C@H]3CC[C@@H]2[C@H]31	28645595	DIQMRCZJHDUJIW-JINKPPJBSA-N	264.409	4.340	0	1	CIAF	
CNC(=O)Nc1ccc(-c2ccc(C(F)(F)F)cc2)cc1	28711916	RUYLHKVAKPRRQH-UHFFFAOYSA-N	294.276	4.124	0	1	CIAF	
Cc1nc2c(/C=C\c3ccsc3)cccn2c1C	29409123	AQYRHTWDXVTZAP-WAYWQWQTSA-N	254.358	4.183	0	1	CIAF	
CC(C)Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1	143357773	MRKVDCCOPAQIDE-ONEGZZNKSA-N	270.328	4.055	0	1	CIAF	
Oc1c(C2CCC2)ccc(-c2cnc3[nH]ccc3c2)c1F	224551091	UTXQBQHWLKPJOH-UHFFFAOYSA-N	282.318	4.342	0	1	CIAF	
CC[C@@]1(C)C[C@H]1c1nc2cc(OC)c(Cl)cc2[nH]1	586886978	DZLFQSQBANUIHQ-RTHLEPHNSA-N	264.756	4.129	0	1	CIAF	
Cc1ccc(-c2nc3ccc4ncccc4c3[nH]2)c(F)c1	587146793	WTHSDMPHFUIRQW-UHFFFAOYSA-N	277.302	4.226	0	1	CIAF	
CC(C)Cc1c(C2CC2)nc2cccc3c2c1CC3	587213007	FMTKCXLKTJTMFS-UHFFFAOYSA-N	251.373	4.409	0	1	CIAF	
Cc1c(Cc2cccs2)nc2cccc3c2c1CC3	587361632	XAGQPPLJPYTVDU-UHFFFAOYSA-N	265.381	4.294	0	1	CIAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C[C@@H](C)CC(C)C)O2	587404823	ZTXSCHXYTKCFMG-SCLBCKFNSA-N	289.419	4.373	0	1	CIAF	
CC/C(=C\c1nc2ccnc(OC)c2[nH]1)c1ccc(C)cc1	587967609	OVQWTNSDKKMCAU-ACCUITESSA-N	293.370	4.226	0	1	CIAF	
Fc1ccc(-c2cncnc2-c2cccs2)cc1	653899224	NSBJNVDLBKEIBR-UHFFFAOYSA-N	256.305	4.011	0	1	CIAF	
CC[C@H]1Cc2c([nH]c3ccccc23)C2(CC(C(C)C)C2)N1	962942145	BNELXFASAQRPPH-BIWSTMPVSA-N	282.431	4.354	0	1	CIAF	
Clc1cc2ncn([C@H]3CCCCO3)c2cc1Cl	13222619	NBNXGPHMUZHVMW-GFCCVEGCSA-N	271.147	4.042	0	1	CIAF	
CCCN(CCC)[C@H]1CCc2c(ccc3ccoc23)C1	13905628	GISUIIBROMOYGQ-INIZCTEOSA-N	271.404	4.412	0	1	CIAF	
C/C(=C\c1nc2ccccc2c(=O)[nH]1)C[C@@H](C)CC(C)C	14822599	KKBSGIMIHOQYIB-UQRISPGASA-N	284.403	4.399	0	1	CIAF	
CCN(CC)C[C@H](C(=O)c1ccc(F)cc1)c1ccccc1	95755566	MFDWJDXTGBHHCQ-SFHVURJKSA-N	299.389	4.134	0	1	CIAF	
CCCSc1ccc(-c2nc3cc[nH]cc-3n2)c(OC)c1	101333021	WKRLSCXSGFOQCW-UHFFFAOYSA-N	299.399	4.087	0	1	CIAF	
CC(C)=CCC[C@@H](C)C[C@H]1CC(=O)c2cc(O)ccc2O1	299840634	VULWUTJWJMZERW-HIFRSBDPSA-N	288.387	4.499	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@]1(CCC13CCC3)CC2=O	587480357	JLRDZBGIJWAWKK-GOSISDBHSA-N	286.371	4.013	0	1	CIAF	
CCCc1c(O)ccc2c1O[C@@](C)(CC(C)C)CC2=O	587489124	MKGKHPJGRWYHGH-KRWDZBQOSA-N	276.376	4.115	0	1	CIAF	
C[C@]12C[C@H]1CCC[C@@]21CC(=O)c2ccc3c(c2O1)CCCC3	587528999	HFOPKGHMGVTJDQ-VOBQZIQPSA-N	296.410	4.480	0	1	CIAF	
Cc1sc2c(c1C)CCN[C@@]21CC[C@@H](C)[C@@H](C)C1	963016458	YWWQDDSMQPBWKH-OHUAYANFSA-N	263.450	4.162	0	1	CIAF	
CC[C@@]12CCCN(CC[C@H]3c4ccccc4N[C@@H]3CC1)C2	2356604201	RJEPJJKXEUNHIR-QXAKKESOSA-N	284.447	4.240	0	1	CIAF	
CN1[CH]C=CC([C@@H]2O[C@@H]3CCCC[C@@H]3C3=CCCC[C@@H]32)=C1	2356841658	LCHMIZZXPMUOPY-HCXYKTFWSA-N	284.423	4.218	0	1	CIAF	
C[C@]1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21	13491086	YJFUNBFSTGZINW-SFHVURJKSA-N	296.801	4.069	0	1	CIAF	
Cc1cc(Cl)cc2[nH]c(-c3cnc4ccccc4n3)nc12	13678122	XDMKSMUNVABQNX-UHFFFAOYSA-N	294.745	4.135	0	1	CIAF	
CCCN1Cc2ccccc2[C@]12CCc1ccccc12	27656479	HKQVRVKQVREPKY-LJQANCHMSA-N	263.384	4.102	0	1	CIAF	
Cc1ccc(Cc2ccccc2OCCCCN(C)C)cc1	29247730	DZTAMLPWJOFEQL-UHFFFAOYSA-N	297.442	4.306	0	1	CIAF	
c1ccc(COc2nccc3c2[nH]c2ccccc23)cc1	40390914	BHNZAPUCNHUWOR-UHFFFAOYSA-N	274.323	4.295	0	1	CIAF	
CC1(C)C=Cc2c(ccc3[nH]c4cc(O)c(C=O)cc4c23)O1	66114303	FKVAMCZERBVNQE-UHFFFAOYSA-N	293.322	4.023	0	1	CIAF	
COc1ccc(-c2cc(-c3cc4ccccc4[nH]3)no2)cc1	95560415	FJAZQCUCERQAHK-UHFFFAOYSA-N	290.322	4.499	0	1	CIAF	
COc1cccc(-c2[nH]ccc3c4ccccc4nc2-3)c1	101152809	ZESBWXBBOZLBPA-UHFFFAOYSA-N	274.323	4.343	0	1	CIAF	
Cc1ccc([C@@H]2C[C@H]3Cc4cc(F)ccc4N2O3)s1	169551219	NTNLBSKWCHBVAA-OCCSQVGLSA-N	275.348	4.003	0	1	CIAF	
CC(C)C[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587526653	WLRNYKRUGJPAFA-GOSISDBHSA-N	272.388	4.335	0	1	CIAF	
Cc1ccccc1C(C)(C)c1nc2ccc(Cl)nc2[nH]1	587955145	KSHSJEHUWWJKLY-UHFFFAOYSA-N	285.778	4.246	0	1	CIAF	
CCCC[C@H](O)C=CC=CCCCCCCCC(=O)O	2356347246	LYNLAOQAEBXILC-INIZCTEOSA-N	282.424	4.465	0	1	CIAF	
C[C@H]1CCCC[C@]1(C(=N)c1ccccc1)N1CCCCC1	13823961	WQVNVQWNDYDQNG-LPHOPBHVSA-N	284.447	4.489	0	1	CIAF	
Cc1cc(O)c(C)c2c1-c1ccc(O)c(C)c1O[C@@H]2C	28571603	NXVCUJCNTBPNSZ-LLVKDONJSA-N	270.328	4.143	0	1	CIAF	in-vivo
CCCCN(Cc1ccccc1)c1ccccc1O	66079750	HOXHAFUKVBUUDI-UHFFFAOYSA-N	255.361	4.199	0	1	CIAF	
CC(C)(C)c1ccc(-c2nc(CN3CCCC3)co2)cc1	72183563	VZSHRNHWGZNCHL-UHFFFAOYSA-N	284.403	4.235	0	1	CIAF	
COC1=CC(c2cccs2)=N/C1=C\c1cccs1	95557032	KCXLTJAKCUMZON-FLIBITNWSA-N	273.382	4.184	0	1	CIAF	
CC(=O)O[C@@H]1C=C(C)[C@@](C)(CCc2ccoc2)[C@H](C)C1	149490328	HZTWUUKRDYBPMK-KBRIMQKVSA-N	276.376	4.136	0	1	CIAF	
COc1cccc2cc([C@H]3CN(C)Cc4ccccc43)oc12	150246751	OXERSMRQMIRNOS-INIZCTEOSA-N	293.366	4.019	0	1	CIAF	
CCC[C@@H]1[C@@H](c2ccc(F)cc2)C[C@@H]2CC(F)(F)[C@H]1N2C	169367879	ZYGIBURKMBXCNI-FPCVCCKLSA-N	297.364	4.437	0	1	CIAF	
Cc1ccc2c(ccc3nc([C@@H]4CCCC(=O)CC4)[nH]c32)n1	586885648	NFLYRZVPLHEPTD-GFCCVEGCSA-N	293.370	4.036	0	1	CIAF	
Cc1cncc2nc(C3(c4ccc(Cl)cc4)CCC3)[nH]c12	587074678	ZSHCSFACOIOBFB-UHFFFAOYSA-N	297.789	4.390	0	1	CIAF	
COc1cc2nc(-c3ccc(C)cc3F)[nH]c2cc1Cl	587146490	NMRRLTMNFSQTJG-UHFFFAOYSA-N	290.725	4.339	0	1	CIAF	
O=NCc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1	587189908	HTFGBIFIPBHNQI-UHFFFAOYSA-N	271.707	4.150	0	1	CIAF	
Nc1ccc(/C=C\c2nc3ccc4c(c3[nH]2)CCCC4)cc1	587251663	KLXNDQDFGLNKIS-GHXNOFRVSA-N	289.382	4.194	0	1	CIAF	
CC/C(=C\c1nc2ccc(OC)nc2[nH]1)c1ccc(C)cc1	587966035	HANOJXYEHQQGMT-ACCUITESSA-N	293.370	4.226	0	1	CIAF	
CCCC/C=C/c1nc2cnc3ccccc3c2[nH]1	587966136	SFJPPHXALARAIP-BJMVGYQFSA-N	251.333	4.315	0	1	CIAF	
CC1CCC(NC(=O)CCCCCc2ccccc2)CC1	1911585079	ZHWYWFMAPFJCHK-UHFFFAOYSA-N	287.447	4.484	0	1	CIAF	
CC1(C)CCC[C@]2(C)c3c(O)cc(C=O)c(O)c3C=C[C@H]12	2356451686	OAACGCSNNKUCQV-KDOFPFPSSA-N	286.371	4.021	0	1	CIAF	
Cc1ccccc1-c1nc(NCC2CC2)nc2ccsc12	61908020	JCJVFSOZJONKTD-UHFFFAOYSA-N	295.411	4.489	0	3	CIAF	
O=C1CC[C@H]2[C@@H](c3ccccc3)Sc3ccccc3N12	28243592	AINFAFQBIKAVTG-WMLDXEAASA-N	281.380	4.029	0	1	CIAF	
C[C@H](CCCCCCCCC(=O)O)CCCC(=O)O	38789187	TVZISBAEBOPHEZ-CYBMUJFWSA-N	272.385	4.083	0	1	CIAF	
Nc1ccc2cc(-c3ccc(Cl)cc3)ccc2n1	72177288	CAWHKPJUIVRGRJ-UHFFFAOYSA-N	254.720	4.137	0	1	CIAF	
CCCCN[C@H](C)c1cc2c(cc1OC)OC(C)(C)CC2	96932124	VDVXSYASCNKSQO-CYBMUJFWSA-N	291.435	4.250	0	1	CIAF	
CC[C@@H]1C(=O)Nc2ccc(-c3cccc(Cl)c3)cc21	100889244	FPXSSMRJZOTADU-ZDUSSCGKSA-N	271.747	4.453	0	1	CIAF	
COc1cc(CN=O)ccc1OCc1ccccc1Cl	169688477	VZDKQLFGMXUJBX-UHFFFAOYSA-N	291.734	4.194	0	1	CIAF	
C/C(=C\Cl)C/C=C/C=C\CC[C@@H]1CC=CC(=O)O1	209526539	CEOONFMQXSOFRK-YCOKXYCMSA-N	266.768	4.283	0	1	CIAF	
CCCCN(Cc1ccccc1)[C@@H]1CC2=C(C[C@H](O)CC2)C1	221703004	OXZNZRAYAJVWJU-WOJBJXKFSA-N	299.458	4.293	0	1	CIAF	
c1cc2c(cc1C1CCCCC1)[C@@H]1CCC[C@H]3NCCN2[C@@H]13	226513948	SLFONAPNABZWGN-HQRMLTQVSA-N	296.458	4.162	0	1	CIAF	
Fc1ccc2nc(CNc3ccccc3Cl)[nH]c2c1F	587063012	ZMVHFMFYAPRHFL-UHFFFAOYSA-N	293.704	4.107	0	1	CIAF	
Cc1ccc(/C=C\c2nc3c(Cl)ccnc3[nH]2)cc1F	587146391	KKFMRWRIDAXXSJ-PLNGDYQASA-N	287.725	4.229	0	1	CIAF	
C[C@H](O)C/C=C/C=C/CCCCCc1cccnc1	14684199	KVTVYOVSAHMPHK-LOHDTLGXSA-N	259.393	4.068	0	1	CIAF	
CCCCCCC(=O)n1nc(C)c2c1C[C@@H]1[C@H]2C1(C)C	45354368	GKIQQXJIBCSBLZ-MLGOLLRUSA-N	274.408	4.098	0	1	CIAF	
Clc1ccc(-c2ccccc2[C@H]2CCNC2)cc1	96175937	XFIHWYUMDWSDKP-ZDUSSCGKSA-N	257.764	4.084	0	1	CIAF	
Clc1cc2nc([C@@]34CCC[C@@H]3[C@H]3CC[C@H]4C3)[nH]c2cn1	586882973	DOEKXAHFFLIOLT-ZSYFIWHWSA-N	287.794	4.079	0	1	CIAF	
C[C@@H]1c2ccccc2Cc2c1nc1cccc3c1c2CC3	587215247	KDWVMMLGFWPPSG-GFCCVEGCSA-N	271.363	4.389	0	1	CIAF	
CCC[C@H](c1nc2cc(Br)ncc2[nH]1)C(C)C	587956014	XYTBNIHURPXTNP-VIFPVBQESA-N	296.212	4.260	0	1	CIAF	
COc1cc2nc(C[C@@H]3C[C@H]3c3ccccc3)[nH]c2cc1C	587962326	XLPOCLAODWTBGZ-GJZGRUSLSA-N	292.382	4.226	0	1	CIAF	
Nc1ncc(-c2ccccc2Cl)cc1-c1ccc(O)cc1	1772625128	WKYFOMGMCMXSDE-UHFFFAOYSA-N	296.757	4.357	0	1	CIAF	
Cc1csc(CN[C@@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)c1	1857634676	XTSFGZWKNCEEBP-RJZRQDKASA-N	263.450	4.217	0	1	CIAF	
C=Cc1ccc(C[C@]2(C)C(=O)Nc3ccc(Cl)cc32)cc1	61903160	RYRUHRVYPDJCRV-SFHVURJKSA-N	297.785	4.436	0	3	CIAF	
CC(=O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)O)=CCC[C@H]12	85647659	QWBXOCNPBJFCSB-ZYUBPSHWSA-N	292.419	4.219	0	1	CIAF	
Fc1ccc([C@H](c2c[nH]c3ccccc23)n2cccn2)cc1	95557931	LYAXEAULKHZBHM-GOSISDBHSA-N	291.329	4.141	0	1	CIAF	
Cc1ccc(-c2ccccc2[C@@H]2CCN(C)C2)cc1C	96175940	NOFOALGQZJEQRY-QGZVFWFLSA-N	265.400	4.390	0	1	CIAF	
Oc1ccccc1-c1n[nH]cc1-c1nc2ccccc2s1	114397975	MDVYGCZOBAARMZ-UHFFFAOYSA-N	293.351	4.059	0	1	CIAF	
COc1ccc(C[C@@H]2C=C(c3ccccc3)CCN2C)cc1	169320233	NSTBZBLDOJDDRU-LJQANCHMSA-N	293.410	4.025	0	1	CIAF	
CCCCN(CCCC)[C@H]1CCc2c(cccc2OC)C1	169328470	LCHWFCUQOBMMHI-KRWDZBQOSA-N	289.463	4.455	0	1	CIAF	
CC[C@]1(C)C[C@@H]1c1nc2ccc(F)c(Br)c2[nH]1	586891004	QNNYCYPEQAXZMU-FUXBKTLASA-N	297.171	4.368	0	1	CIAF	
Cc1ccc2[nH]c(-c3oc4c(c3C)[C@@H](O)CCC4)nc2c1C	586905257	ILUHUCVGDLKRFR-ZDUSSCGKSA-N	296.370	4.118	0	1	CIAF	
CNc1c(F)cccc1-c1nc2cc(C)c(Cl)cc2[nH]1	587135552	HEIGIJXJFILKEQ-UHFFFAOYSA-N	289.741	4.373	0	1	CIAF	
C[C@@H]1CCC[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1	587525416	POIHIZHUNVSUNC-YJYMSZOUSA-N	284.399	4.480	0	1	CIAF	
COc1cc(C2(c3nc4cccc(F)c4[nH]3)CC2)ccc1C	587927632	USWWJERGBLARSK-UHFFFAOYSA-N	296.345	4.099	0	1	CIAF	
CN(C/C=C/C1CCCCC1)Cc1ccc2c(c1)CCO2	1772570629	XVEBCLHLFNHHOY-VMPITWQZSA-N	285.431	4.190	0	1	CIAF	
C[C@@H]1[C@H]2C=CC=C[C@H]2CCN1Cc1c[nH]c2ccccc12	2356319604	QTWURKCKEDMFIS-HLLBOEOZSA-N	278.399	4.121	0	1	CIAF