smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCC[P+](CC)(CC)CC	111889403	PGFKTVMMTHIEKT-UHFFFAOYSA-N	161.249	3.474	30	30	AGEC	
C=CCCC[C@@H](N)c1ccccc1	70594174	OUTQDPHJAFRQDM-GFCCVEGCSA-N	175.275	3.043	30	30	AGEC	
C=CCOC(=O)C[C@@H](C)CC(C)(C)C	1841993	NSXNWIWVNIJLHK-SNVBAGLBSA-N	198.306	3.178	30	30	AGEC	
CC(C)(C#N)C1=CCCCC1	75538519	YFSVUURBSUHOTC-UHFFFAOYSA-N	149.237	3.037	30	30	AGEC	
CC(=O)/C=C/[C@@H]1CCC(C)=C[C@H]1C	136982598	RAGGPHXESKFCRO-FLPUTOKSSA-N	178.275	3.124	30	30	AGEC	
C#CCCCCCCCCCC(=O)O	5112343	VEWMMYQRMAYPIE-UHFFFAOYSA-N	196.290	3.215	30	30	AGEC	
[N-]=[N+]=Nc1ccc(F)c(F)c1F	34974897	UKTREXOTMKJZCP-UHFFFAOYSA-N	173.097	3.046	30	30	AGEC	
CC#Cc1ccccc1C(C)C	90755588	KVLZTJFCXIXDIG-UHFFFAOYSA-N	158.244	3.181	30	30	AGEC	
CC(C)(C#N)Cc1ccc(Cl)cc1	49804136	BRUVVKMNMOYTOB-UHFFFAOYSA-N	193.677	3.432	30	30	AGEC	
O/N=C1\CCC/C=C/CCCC1	536553516	XURNXLJOKWVOMC-GQHHTFAOSA-N	167.252	3.117	30	30	AGEC	
CC(C)[C@H](C=O)CCc1ccccc1	96347036	HTZSVFXRIJHECA-ZDUSSCGKSA-N	190.286	3.090	30	30	AGEC	
C=C1CC=C(C(C)C)CC1	1847929	SCWPFSIZUZUCCE-UHFFFAOYSA-N	136.238	3.309	30	30	AGEC	endogenous,in-man
C=C/C=C/C#CCCCCC	90429275	VJCOQIJZYGQPKM-FNORWQNLSA-N	148.249	3.312	30	30	AGEC	
CC(C)CCC[C@H](C)[C@H](C)C=O	5759043	CFZMTTLRDHWQHA-WDEREUQCSA-N	170.296	3.284	30	30	AGEC	
CCCCCCCN(CC)CC	85835490	YUCNJMBRLIZNMO-UHFFFAOYSA-N	171.328	3.299	30	30	AGEC	
CC(=NO)c1cccc2ccccc12	252369977	KHNGQTJKEPANSZ-UHFFFAOYSA-N	185.226	3.038	30	30	AGEC	
CC[C@@H](C#N)Sc1ccccc1	5336899	KTOUGRNTKHHTJS-VIFPVBQESA-N	177.272	3.081	30	30	AGEC	
C=C[C@@H]1CCC=C[C@@]1(C)C=C	141115206	WRNRNPOLSGTBHQ-GHMZBOCLSA-N	148.249	3.331	30	30	AGEC	
Cc1cc(C(C)(C)C)ccc1CC=O	38647265	ACGSLLPQEVTPIJ-UHFFFAOYSA-N	190.286	3.034	30	30	AGEC	
CC1(C)C[C@H]2C[C@H]1C[C@@]2(C)S	101153789	VORVDSFOIIOPDD-QXFUBDJGSA-N	170.321	3.131	30	30	AGEC	
CCCC[C@@H]1O[C@@H]1CCCC	17059635	WQURFPNPTFZWGE-AOOOYVTPSA-N	156.269	3.134	30	30	AGEC	
CCC[C@@H]1CC(C)=C[C@@H](C)[C@H]1C=O	255964793	BLTXEBUOKHGUGI-IJLUTSLNSA-N	180.291	3.204	30	30	AGEC	
CCCC/C=C1/CCCCC1=O	33953754	KTETXLGRNPACFS-YFHOEESVSA-N	166.264	3.246	30	30	AGEC	
CC(C)[C@@H](C#N)Sc1ccccc1	5284831	YNWVOJRXOQBHOY-LLVKDONJSA-N	191.299	3.327	30	30	AGEC	
C=CC[C@@H](OC)c1ccc(C)cc1	21990183	GEFZTOKTPRFDOS-GFCCVEGCSA-N	176.259	3.259	30	30	AGEC	
C#CCC/C=C/CCCC	104150275	LZIAORKGKKMTSM-MDZDMXLPSA-N	136.238	3.146	30	30	AGEC	
CCCCc1ccc(CS)cc1	77268650	LFBGWEAGSNCMKL-UHFFFAOYSA-N	180.316	3.459	30	30	AGEC	
C=C[C@H]1CCC=C[C@@]1(C)C=C	141114823	WRNRNPOLSGTBHQ-WDEREUQCSA-N	148.249	3.331	30	30	AGEC	
C=CCC#CC1CCCCC1	95923344	XUUXZRUDXIQRIM-UHFFFAOYSA-N	148.249	3.146	30	30	AGEC	
CCCCCCC[C@H]1C[C@@H](C)OC1=O	1850454	ZFKUTGNRVJOCIO-MNOVXSKESA-N	198.306	3.299	30	30	AGEC	endogenous,in-man
CC(C)=CCC[C@H](C)C/C=N/O	105256029	JUCCIEVMICHZPK-NGPGYTDTSA-N	169.268	3.219	30	30	AGEC	
C=CCB(CC=C)CC=C	195799124	ULHDSMBBOXGDRG-UHFFFAOYSA-N	134.031	3.039	30	30	AGEC	
C=C[C@H](CCCCC)OC(=O)C(C)C	33611222	DLKDRQIDXHAWNK-LLVKDONJSA-N	198.306	3.321	30	30	AGEC	
C=C(C)C(=O)OC[C@@H](C)CCCCC	14592987	ALRPDSUGJFZMFG-NSHDSACASA-N	198.306	3.322	30	30	AGEC	
C=C([C@H](C)C(C)=O)[C@H](C)C(C)(C)C	33607059	FRUPGGSBENIUTJ-UWVGGRQHSA-N	182.307	3.450	30	30	AGEC	
CCCC[C@H]1O[C@@H]1CCCC	1766202	WQURFPNPTFZWGE-NXEZZACHSA-N	156.269	3.134	30	30	AGEC	
C=C[C@]1(C)CC=C(C)CC1	66370738	CPUVYIYQJVQFRD-SNVBAGLBSA-N	136.238	3.309	30	30	AGEC	
C=CC[C@@](C)(C#N)c1ccccc1	21990439	IWIWGVIGABEPHB-LBPRGKRZSA-N	171.243	3.044	30	30	AGEC	
C=CCCCC(=O)CCCCC	135840824	UVICMAZHYMEBNS-UHFFFAOYSA-N	168.280	3.492	30	30	AGEC	
CC[C@H](S)c1ccccc1	34027333	WKTSFRBEJWLNKI-VIFPVBQESA-N	152.262	3.068	30	30	AGEC	in-vitro
C=C[C@@]1(C)CC=C(C)CC1	66370739	CPUVYIYQJVQFRD-JTQLQIEISA-N	136.238	3.309	30	30	AGEC	
C=CC[C@@H]1C[C@H](O)[C@@H]2CCCC[C@@H]2C1	238790109	IGCAFXSCRZBGGT-LOWDOPEQSA-N	194.318	3.140	30	30	AGEC	
C#Cc1c(C)c(C)c(C)c(C)c1C	60223542	RZVXDUDEUGZAHM-UHFFFAOYSA-N	172.271	3.210	30	30	AGEC	
C[C@H](C#N)Cc1ccc(Cl)cc1	83964189	FOBXJUZVIFQJHW-QMMMGPOBSA-N	179.650	3.042	30	30	AGEC	
C/C=C/C(=O)OCCCCCCC	2567761	DOBPEHKISOHXTE-RUDMXATFSA-N	184.279	3.076	30	30	AGEC	
C=C[C@@]1([Si](C)(C)C)CC1=C	195805818	IOAVPNSFVNGJIQ-SECBINFHSA-N	152.313	3.211	30	30	AGEC	
CC[C@H](C#N)Sc1ccccc1	5337290	KTOUGRNTKHHTJS-SECBINFHSA-N	177.272	3.081	30	30	AGEC	
CCCCCCCC(C)(OC)OC	100295886	WGTYPPXGEJLTCK-UHFFFAOYSA-N	188.311	3.356	30	30	AGEC	
CC[C@@H](C#N)c1cccc(Cl)c1	84335190	YOBGVHRGAPSWLG-QMMMGPOBSA-N	179.650	3.357	30	30	AGEC	
CC1=C[C@H]2[C@H](C=O)C[C@H]1C[C@@H]2C(C)C	113354361	LKERFQHZNFIXLI-RVMXOQNASA-N	192.302	3.060	30	30	AGEC	
C#CC1(c2ccc(Cl)cc2)CC1	136215110	YLYZLFYCKQUBDW-UHFFFAOYSA-N	176.646	3.005	30	30	AGEC	
C=C[C@@](C)(CC=C(C)C)[C@@H](O)CC	5923184	BLLRZXYXUWMGHJ-RYUDHWBXSA-N	182.307	3.306	30	30	AGEC	
CCCCCCC[C@@H]1CCCN1	3732224	QMEZJRZPBIGNKV-LLVKDONJSA-N	169.312	3.099	30	30	AGEC	
C=CC[C@](C)(C#N)c1ccccc1	21990436	IWIWGVIGABEPHB-GFCCVEGCSA-N	171.243	3.044	30	30	AGEC	
C=C(CC)P(=O)(OCC)OCC	36472609	WMONNVXBXRQZOV-UHFFFAOYSA-N	192.195	3.176	30	30	AGEC	
CCCCCCCCON=O	59201177	QPHJACNABSHDHC-UHFFFAOYSA-N	159.229	3.045	30	30	AGEC	
CC1CCC([C@H](C)[C@H](C)C=O)CC1	38637355	MJRWVWFGCVLPOV-BFUDSRACSA-N	182.307	3.284	30	30	AGEC	
[N-]=[N+]=Nc1cc(F)c(F)c(F)c1	61120860	XKLCBNYUWMFGLU-UHFFFAOYSA-N	173.097	3.046	30	30	AGEC	
CC(C)C(=O)c1ccccc1N=[N+]=[N-]	196666286	XMNBZTVHJABXLL-UHFFFAOYSA-N	189.218	3.467	30	30	AGEC	in-vitro
CC1(C)CCC=C2C[C@@H](C=O)CC[C@@H]21	33650284	OOLNKKHZTVAGAN-JQWIXIFHSA-N	192.302	3.348	30	30	AGEC	
CC(=O)/C=C(\C)CCC=C(C)C	33841603	QAFYGHBGWCPRCI-CSKARUKUSA-N	166.264	3.268	30	30	AGEC	
C=C[C@H](C)CC/C=C(\C)CCCO	33955258	PSFAZLXAAWYFEH-SERMCNLOSA-N	182.307	3.308	30	30	AGEC	
CC[C@@H](S)c1ccccc1	34027334	WKTSFRBEJWLNKI-SECBINFHSA-N	152.262	3.068	30	30	AGEC	in-vitro
C=C(C)[C@@H]1CCC(C)=C[C@@H]1CC(=O)O	139707535	KINOGPCNKHCQGQ-MNOVXSKESA-N	194.274	3.010	30	30	AGEC	
C=CC(=C)CCCC(C)(C)OC(C)=O	2039900	DCXXKSXLKWAZNO-UHFFFAOYSA-N	196.290	3.241	30	30	AGEC	
C=C[C@@H](O)CCCCCCCC	95919308	NAOMHUDQUVEWEF-LLVKDONJSA-N	170.296	3.284	30	30	AGEC	biogenic,in-vitro
CC[C@@H]1CCCCC1(S)S	38612021	QKACLVHIJAYRIA-SSDOTTSWSA-N	176.350	3.143	30	30	AGEC	
CSc1ccc(N=[N+]=[N-])cc1	221569678	YQLNFZXEDYVOAM-UHFFFAOYSA-N	165.221	3.350	30	30	AGEC	
C[C@@H]1CC[C@H]2C[C@@]1(S)C2(C)C	238791097	YHBWJJQAGNYITO-WEDXCCLWSA-N	170.321	3.131	30	30	AGEC	
C=CC[C@@H](CC=C(C)C)C(C)=O	5158880	KRYSMAVDGZCJFJ-NSHDSACASA-N	166.264	3.124	30	30	AGEC	
CC(=O)C(CC=C(C)C)=C(C)C	39433843	XUOWQIBGRJIEDN-UHFFFAOYSA-N	166.264	3.268	30	30	AGEC	
CCCCCCC[C@H]1OC[C@H](C)O1	95618242	PTJICCHLTNPHDB-QWRGUYRKSA-N	186.295	3.108	30	30	AGEC	endogenous,in-man
CCCCCCC=C(C(C)=O)C(C)=O	111903715	IKWSCVCGBUEZJD-UHFFFAOYSA-N	196.290	3.061	30	30	AGEC	
C=C(C)C#CCCCCC	2564108	GSFPEKGMYODGNK-UHFFFAOYSA-N	136.238	3.146	30	30	AGEC	
C=CC[C@H](O)/C=C/CCCCC	44709876	XPHXCGYGEZUXRT-UQSGXBNBSA-N	168.280	3.060	30	30	AGEC	
C=C[C@H](C=C(C)C)C(=C)C	85646780	ZQGDEJAPCUGBRH-SNVBAGLBSA-N	136.238	3.331	30	30	AGEC	biogenic
CCB(CC)O/N=C/c1ccccc1	195762431	OVMORKHLNZFFQP-JLHYYAGUSA-N	189.067	3.068	30	30	AGEC	
FC(F)(F)C1CCC(S)CC1	82862569	TXYQNZSTSFQLAU-UHFFFAOYSA-N	184.226	3.037	30	30	AGEC	in-vitro
CCC[C@H](C=O)C[C@@H](C)CC	33608602	HQLAVQPOKLGNDL-UWVGGRQHSA-N	156.269	3.038	30	30	AGEC	
Cc1c(/C=N/O)sc2ccccc12	15919711	RABIHPGPFOJBJE-IZZDOVSWSA-N	191.255	3.018	30	30	AGEC	
CCCC#C/C=C/CCC	96331993	HAMAIVSPUXRZEN-VQHVLOKHSA-N	136.238	3.146	30	30	AGEC	
CC(C)[C@@]12C=C[C@@](C)(CC1)[C@@H](C=O)C2	31360933	LXYNULJSTVMWAJ-AGIUHOORSA-N	192.302	3.204	30	30	AGEC	
Cc1ccc2c(C#N)cc(C)cc2c1	1038979	PTUQMGALBHQZIF-UHFFFAOYSA-N	181.238	3.328	30	30	AGEC	
CCCCCCCC[C@@H]1CCOC1=O	60274024	AEADGZSTCJUXRK-LLVKDONJSA-N	198.306	3.300	30	30	AGEC	
C=C1C[C@@]2(C)CC(=O)C[C@@](C)(C1)C2	139059904	LLJFLDMVLHDLKH-TXEJJXNPSA-N	178.275	3.102	30	30	AGEC	
CCCCCCCc1csc(N)n1	97972523	CUAUNZQFHWHNDR-UHFFFAOYSA-N	198.335	3.238	30	30	AGEC	
C=CC[C@@H]1Nc2ccccc2N=C1C	39115221	GRENXCQIVBYLQT-JTQLQIEISA-N	186.258	3.149	30	30	AGEC	
CCC[C@@H]1OB(CC)O[C@H](CC)[C@@H]1C	195774271	DLXOCCOKQHTYPP-AXFHLTTASA-N	198.115	3.125	30	30	AGEC	
C=CC(=O)CCCCCCCC	2579454	ADDGAKQSFRASOV-UHFFFAOYSA-N	168.280	3.492	30	30	AGEC	
CC(C)[C@]1(C)C=C(CS)CC1	39104426	XMEWUCPOEIBAPB-JTQLQIEISA-N	170.321	3.299	30	30	AGEC	
C=C1C(C)=CCCC1(C)C	85644689	FMXKKHBXBBAQBC-UHFFFAOYSA-N	136.238	3.309	30	30	AGEC	biogenic,in-vitro
CC1=C[C@@H]2C[C@@H](C=O)[C@H]1C[C@@H]2C(C)C	104371844	OWFZJSXGDOTWSH-XQHKEYJVSA-N	192.302	3.060	30	30	AGEC	
CC1=C[C@H]2[C@@H](C=O)C[C@H]1C[C@H]2C(C)C	256081402	LKERFQHZNFIXLI-RNJOBUHISA-N	192.302	3.060	30	30	AGEC	
C=C[C@@]1(C)CCC(=C(C)C)O1	33605530	WQPNOBILTLSAAX-JTQLQIEISA-N	152.237	3.035	30	30	AGEC	
[N-]=[N+]=Nc1ccnc2ccccc12	82707461	CWDKLJUWZQZNNI-UHFFFAOYSA-N	170.175	3.177	30	30	AGEC	
C=CC[C@]1(C=O)[C@@H](C)C=C(C)C[C@@H]1C	238790124	FFDWBRRFSSVESS-AVGNSLFASA-N	192.302	3.370	30	30	AGEC	
C[Si](C)(C)C(C#N)[Si](C)(C)C	195886098	KOPOPBCJVOTRMB-UHFFFAOYSA-N	185.419	3.096	30	30	AGEC	
C=C[C@H](C1=CC[C@H](CO)CC1)C(C)C	33506576	VUSLNBHTGSEFRW-AAEUAGOBSA-N	194.318	3.163	30	30	AGEC	
C=CC[C@H]1Nc2ccccc2N=C1C	39115220	GRENXCQIVBYLQT-SNVBAGLBSA-N	186.258	3.149	30	30	AGEC	
CCCCCc1ccc(CC=O)cc1	222408329	BLOYVXAQVGSTAP-UHFFFAOYSA-N	190.286	3.161	30	30	AGEC	
C=C[C@H](C)CC/C=C(\C)COC(C)=O	33953820	KHXMGJZMOXCCNP-NGPGYTDTSA-N	196.290	3.098	30	30	AGEC	
C=C1C[C@H](C)O[C@@H]([C@H](C)CC)C1	96328423	BNSMKIUEXWBBEO-OUAUKWLOSA-N	168.280	3.156	30	30	AGEC	
CC(C)(C)CC(C)(C)S	3873648	QZLAEIZEPJAELS-UHFFFAOYSA-N	146.299	3.131	30	30	AGEC	
CCCCC[C@@H]1CCC[C@H]1C=O	33608031	MHKAJZIRAYWAOI-MNOVXSKESA-N	168.280	3.182	30	30	AGEC	
C#CCCCSc1ccccc1	34060821	FFOAIBUXJNPJEY-UHFFFAOYSA-N	176.284	3.192	30	30	AGEC	
C=CC(=O)/C=C/c1ccc(Cl)cc1	96675665	YFOMCUJFCGJLJI-VMPITWQZSA-N	192.645	3.108	30	30	AGEC	
C[C@@H](C#N)c1cccc2ccccc12	6020015	VQRBAFPBJMOCCK-JTQLQIEISA-N	181.238	3.467	30	30	AGEC	
CCCCC#C[C@@H]1C=CCC1	95924075	QZRQHJCDBWWJIP-LLVKDONJSA-N	148.249	3.146	30	30	AGEC	
C=C1CCC2(CCCCC2)OC1	2559092	PDYBAZKFQKBRAO-UHFFFAOYSA-N	166.264	3.056	30	30	AGEC	
C=CC[C@H](C)/C=C(C)/C=C/C(C)=O	6661474	IXZWQDWXMZBAEO-IVONAZQTSA-N	178.275	3.290	30	30	AGEC	
C=C[C@H](CCCCCCC)OC(C)=O	100295875	WZHRMNRJRZTTCG-GFCCVEGCSA-N	198.306	3.465	30	30	AGEC	
CC(=O)C1=C(C)CC(C)(C)C1(C)C	5456899	LLCMOZBDJDCWLT-UHFFFAOYSA-N	180.291	3.348	30	30	AGEC	
CCCCC[C@H]1CCC[C@@H]1C=O	33608029	MHKAJZIRAYWAOI-WDEREUQCSA-N	168.280	3.182	30	30	AGEC	
CCC(=O)/C(C)=C/[C@H]1C[C@H]2C=C[C@H]1C2	223617591	JRZKFKZWDCPUDX-QDNOQUKOSA-N	190.286	3.124	30	30	AGEC	
C=C[C@]1(Cl)CC[C@@]1(Cl)C=C	2019339	KDUDIFZXLKGGSI-YUMQZZPRSA-N	177.074	3.107	30	30	AGEC	
CC[C@H](C)SC(=O)C=C(C)C	5925183	GGGWOXLORXHXFZ-QMMMGPOBSA-N	172.293	3.011	30	30	AGEC	
CC(C)=C[C@@H]1C=C(C)[C@@H](C)C[C@@H]1C=O	38614199	DBKJZSIBBKOBCN-YNEHKIRRSA-N	192.302	3.370	30	30	AGEC	
Cc1cccc(F)c1N=[N+]=[N-]	135241340	PSHXGKZNSSXSSN-UHFFFAOYSA-N	151.144	3.076	30	30	AGEC	
S[C@H]1CCSc2ccccc21	26516120	WIYHJFMXYJOODK-QMMMGPOBSA-N	182.313	3.153	30	30	AGEC	in-vitro
C=CCc1coc2ccccc12	39136300	DWIIOHSXYQCAGJ-UHFFFAOYSA-N	158.200	3.161	30	30	AGEC	
C=C[C@H](C(C)C)[C@H]1CCC=C[C@H]1C=O	256081399	LIWODPOWBUCDSS-XQQFMLRXSA-N	192.302	3.226	30	30	AGEC	
CCCCC[C@@H]1CCC[C@@H]1C=O	33608027	MHKAJZIRAYWAOI-GHMZBOCLSA-N	168.280	3.182	30	30	AGEC	
C=CC[C@@](C=O)(/C=C/CC)CC	38530124	AGRIFDATABVSAA-MXMFLMJRSA-N	166.264	3.124	30	30	AGEC	
C/C(=C\CC#N)CCc1ccccc1	33953610	XVXZMGMMEQKDRK-WUXMJOGZSA-N	185.270	3.479	30	30	AGEC	
C=C[C@@](C)(CC=C(C)C)[C@H](O)CC	5925906	BLLRZXYXUWMGHJ-NEPJUHHUSA-N	182.307	3.306	30	30	AGEC	
C[C@H](C=O)CC1=C[C@H](C)CC1(C)C	38647990	XEDQNLKJECJKGT-UWVGGRQHSA-N	180.291	3.204	30	30	AGEC	
C=C[C@@H](C)CC/C=C(\C)COC(C)=O	6020435	KHXMGJZMOXCCNP-MXBGMFSPSA-N	196.290	3.098	30	30	AGEC	
C=C[C@H]1CCC[C@H]1C#CCC	95923991	SYHIPYXOIMMUJZ-WDEREUQCSA-N	148.249	3.002	30	30	AGEC	
CC1=C[C@H]2[C@@H](C=O)C[C@H]1C[C@@H]2C(C)C	256081401	LKERFQHZNFIXLI-LOWDOPEQSA-N	192.302	3.060	30	30	AGEC	
C=C[C@](C)(CC=C(C)C)[C@@H](O)CC	5923165	BLLRZXYXUWMGHJ-NWDGAFQWSA-N	182.307	3.306	30	30	AGEC	
C=C[C@@H](C)CC/C=C(\C)CCCO	6020433	PSFAZLXAAWYFEH-OYGDSYQHSA-N	182.307	3.308	30	30	AGEC	
C=CCC[C@H](O)c1cccc(Cl)c1	34427844	MLWYTLFPFDONAC-NSHDSACASA-N	196.677	3.340	30	30	AGEC	
C=C(C)[C@@H]1CC[C@@]2(C)CC(=O)C[C@@]12C	39112269	FIMQFOONFYGXKF-AVGNSLFASA-N	192.302	3.348	30	30	AGEC	
C/C=C/C(=O)c1c(C)ccc(C)c1C	111400252	BKPHNRBKDWTWOI-AATRIKPKSA-N	188.270	3.371	30	30	AGEC	
CC(C)[C@H](C#N)Sc1ccccc1	5284989	YNWVOJRXOQBHOY-NSHDSACASA-N	191.299	3.327	30	30	AGEC	
Cc1cccc(C#CC2=CCCCC2)n1	34049850	XNDVXDJGAMHMGW-UHFFFAOYSA-N	197.281	3.242	30	30	AGEC	
CC1=C[C@@H]2C[C@H](C=O)[C@H]1C[C@H]2C(C)C	2534710	OWFZJSXGDOTWSH-NDBYEHHHSA-N	192.302	3.060	30	30	AGEC	
C=CC[C@@H]1O[C@H]2CC=C(C)[C@H]1C2(C)C	215555483	QGSALVGNCKFRGG-SDDRHHMPSA-N	192.302	3.322	30	30	AGEC	
CCCCCCC[C@@H]1C[C@@H](C)OC1=O	95619732	ZFKUTGNRVJOCIO-GHMZBOCLSA-N	198.306	3.299	30	30	AGEC	endogenous,in-man
C=C(CC)OC(=O)CCCCC	38648429	WOHMRHQZSGWKOD-UHFFFAOYSA-N	170.252	3.034	30	30	AGEC	
C=C(C)C[C@](C)(O)CCC=C(C)C	33637380	YSPKCLKSIHQLPT-GFCCVEGCSA-N	182.307	3.450	30	30	AGEC	
C=CC[C@]1(C=O)[C@@H](C)C=C(C)C[C@H]1C	256081221	FFDWBRRFSSVESS-XQQFMLRXSA-N	192.302	3.370	30	30	AGEC	
CC(=O)/C=C/[C@@H]1CC(C)=C[C@H](C)[C@H]1C	137385006	DGFJDZRKSVHFAM-FSEPPJMSSA-N	192.302	3.370	30	30	AGEC	
C=CC[C@@H](/C=C/c1ccccc1)OC	21990198	NDUMBKGCLBBXLU-NHAQELONSA-N	188.270	3.291	30	30	AGEC	
C=C[C@H](O)CCCCCCCC	100057889	NAOMHUDQUVEWEF-NSHDSACASA-N	170.296	3.284	30	30	AGEC	
CCCCCCC[C@H]1CCCN1	3732223	QMEZJRZPBIGNKV-NSHDSACASA-N	169.312	3.099	30	30	AGEC	
C=CC/C=C/c1ccccc1	82152248	QSGNIZYSOOADSE-VMPITWQZSA-N	144.217	3.276	30	30	AGEC	
C=CCCCCCCCC=O	2534693	AKMSQWLDTSOVME-UHFFFAOYSA-N	154.253	3.102	30	30	AGEC	endogenous,in-man
C/C(CCC(C)C)=N/NC(C)(C)C	38615502	CBLLQLCAUGKBOU-BENRWUELSA-N	184.327	3.187	30	30	AGEC	
CC1(B2OC(C)(C)C(C)(C)O2)CCC1	2265385107	ZUPVQIXQUKYKRW-UHFFFAOYSA-N	196.099	3.023	30	30	AGEC	
C=C[C@@H](CCCCC)OC(=O)C(C)C	33611221	DLKDRQIDXHAWNK-NSHDSACASA-N	198.306	3.321	30	30	AGEC	
CCCCCCCC[C@H](F)C(=O)O	28538379	BWUGLYOYLQJRBE-VIFPVBQESA-N	190.258	3.160	30	30	AGEC	
CC1(C#N)CCCCCCC1	87690060	KIVMGVYUDIWVSC-UHFFFAOYSA-N	151.253	3.261	30	30	AGEC	
O=CC1(c2ccccc2)CCCCC1	34410257	CHNMUXHAGUGWJF-UHFFFAOYSA-N	188.270	3.087	30	30	AGEC	in-vitro
CCCCC#C[C@H]1C=CCC1	95924074	QZRQHJCDBWWJIP-NSHDSACASA-N	148.249	3.146	30	30	AGEC	
CCc1ccc(CC(C)(C)C#N)cc1	5956357	NWMCCMGWYCKNJR-UHFFFAOYSA-N	187.286	3.341	30	30	AGEC	
C=C[C@H](C1=CC[C@@H](CO)CC1)C(C)C	33506574	VUSLNBHTGSEFRW-YPMHNXCESA-N	194.318	3.163	30	30	AGEC	
C=CC[C@@H](/C=C/CCC)OCC	21990206	MGNJNBIYMABMSD-UQSGXBNBSA-N	168.280	3.324	30	30	AGEC	
C=C[C@@H](C)c1cnc(C(C)C)o1	39104009	UUHIBQYEYRZYMA-MRVPVSSYSA-N	165.236	3.088	30	30	AGEC	
Cc1cc(F)cc(N=[N+]=[N-])c1	85731687	ZUOCJLKRWODDPJ-UHFFFAOYSA-N	151.144	3.076	30	30	AGEC	in-vitro
C=C(C)c1ccc2cc[nH]c2c1	146463506	QIBSTGKMRGBTGS-UHFFFAOYSA-N	157.216	3.201	30	30	AGEC	
C=CC[C@@]1(C=O)[C@@H](C)CC(C)=C[C@H]1C	238790125	FFDWBRRFSSVESS-AGIUHOORSA-N	192.302	3.370	30	30	AGEC	
SCCC1CCCCCC1	307447070	XQVMOLZNZZRWJQ-UHFFFAOYSA-N	158.310	3.277	30	30	AGEC	
CCCCC[C@H](C)CC#N	33608846	BEEDZKVDQYSTPC-VIFPVBQESA-N	139.242	3.116	30	30	AGEC	
C=C(C)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C	141152079	IRPRKIQMQZXQAK-VPOLOUISSA-N	150.265	3.245	30	30	AGEC	
C=CC[C@H](OC)c1ccc(C)cc1	21990180	GEFZTOKTPRFDOS-LBPRGKRZSA-N	176.259	3.259	30	30	AGEC	
C=C[C@H]1CCC=C[C@]1(C)C=C	141114633	WRNRNPOLSGTBHQ-QWRGUYRKSA-N	148.249	3.331	30	30	AGEC	
C=CC[C@H](C)C(=O)OCCCCCC	95620577	GEDRGVNPMIOGRX-NSHDSACASA-N	198.306	3.322	30	30	AGEC	endogenous,in-man
C[C@H]1CC[C@H]2C[C@@]1(S)C2(C)C	238447878	YHBWJJQAGNYITO-NRPADANISA-N	170.321	3.131	30	30	AGEC	
C=CC[C@]1(C=O)[C@H](C)C=C(C)C[C@H]1C	256081220	FFDWBRRFSSVESS-UPJWGTAASA-N	192.302	3.370	30	30	AGEC	
C=C1C=CCC(C)(C)[C@@H]1CC[C@@H](C)O	6036459	MLNIJFIYPHXCKI-VXGBXAGGSA-N	194.318	3.306	30	30	AGEC	
[N-]=[N+]=Nc1ccc(Cl)cc1F	36928132	HCVPCGIKUDEYSH-UHFFFAOYSA-N	171.562	3.421	30	30	AGEC	in-vitro
C=C(C)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C	141152261	IRPRKIQMQZXQAK-XWLWVQCSSA-N	150.265	3.245	30	30	AGEC	
[N-]=[N+]=Nc1cc(F)cc(Cl)c1	230040303	DOUBVJSPBSKCKQ-UHFFFAOYSA-N	171.562	3.421	30	30	AGEC	
CC(=NO)C12CC3CC(CC(C3)C1)C2	252470029	NOWUKHMRBUCWRA-UHFFFAOYSA-N	193.290	3.053	30	30	AGEC	
CC[C@@H](C)CCC[C@@H](C)C=O	95619725	CBOBADCVMLMQRW-NXEZZACHSA-N	156.269	3.038	30	30	AGEC	endogenous,in-man
CCCCCCCCCCON	2011426	MQNAOOIFODUDES-UHFFFAOYSA-N	173.300	3.017	30	30	AGEC	
CCCCCCC[C@H]1CCCOC1=O	100297269	ZJILLWFVFFEWCR-NSHDSACASA-N	198.306	3.300	30	30	AGEC	
C=C1C(C)(C)[C@H]2CC[C@@]1(C)C2	136988357	IWWRARFUNWPJJJ-ONGXEEELSA-N	150.265	3.389	30	30	AGEC	
CC1(C)CCC=C2C[C@H](C=O)CC[C@H]21	33650287	OOLNKKHZTVAGAN-ZYHUDNBSSA-N	192.302	3.348	30	30	AGEC	
SCc1cccc(Cl)c1Cl	86895283	FZXXIUBVZSOHNX-UHFFFAOYSA-N	193.098	3.423	30	30	AGEC	
C#Cc1ccc(-c2ccccc2)s1	5112451	GZPBZFFHJJDHEE-UHFFFAOYSA-N	184.263	3.396	30	30	AGEC	
CCCCCC(C)(C)S	5298752	KSTAKRCVPORMCA-UHFFFAOYSA-N	146.299	3.275	30	30	AGEC	
C=C(C)C1CCC(C)(OC(C)=O)CC1	4654666	URVNHQCLMBMWIW-UHFFFAOYSA-N	196.290	3.075	30	30	AGEC	in-vitro
CC(C)(C=NO)Sc1ccccc1	254865725	SFHMSAMZXWRRMZ-UHFFFAOYSA-N	195.287	3.017	30	30	AGEC	
N#Cc1ccc(Cc2cccs2)cc1	14989054	UOUAHMYNBFMCHY-UHFFFAOYSA-N	199.278	3.211	30	30	AGEC	
C=C([C@@H](C)C(C)=O)[C@H](C)C(C)(C)C	33607057	FRUPGGSBENIUTJ-ZJUUUORDSA-N	182.307	3.450	30	30	AGEC	
C=CC(C)(C)C=C(C)C	140720705	XIYUSFMHYQBGNB-UHFFFAOYSA-N	124.227	3.165	30	30	AGEC	
C=C(C)[C@H]1CC=C(CCC=O)CC1	5158337	HABLRVJHEDGWBT-LBPRGKRZSA-N	178.275	3.268	30	30	AGEC	
C=C[C@]1([Si](C)(C)C)CC1=C	195805822	IOAVPNSFVNGJIQ-VIFPVBQESA-N	152.313	3.211	30	30	AGEC	
C[C@@H](C=O)CC1=C[C@H](C)CC1(C)C	38647986	XEDQNLKJECJKGT-VHSXEESVSA-N	180.291	3.204	30	30	AGEC	
C=C(C)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C	307241476	IRPRKIQMQZXQAK-RCWTZXSCSA-N	150.265	3.245	30	30	AGEC	
C#CCC1CCC(C)(C)CC1	60313117	PAXVRWHPZPDUGY-UHFFFAOYSA-N	150.265	3.226	30	30	AGEC	
C=C(C)[C@@H]1CC=C(CCC=O)CC1	5158394	HABLRVJHEDGWBT-GFCCVEGCSA-N	178.275	3.268	30	30	AGEC	
CC(C)Cc1ccc(CCC=O)cc1	59229384	NSBVUMUHYMLXLM-UHFFFAOYSA-N	190.286	3.017	30	30	AGEC	
C=C(C)C[C@@H](OC)c1ccccc1	21990172	NJORHIXUSNLIQR-GFCCVEGCSA-N	176.259	3.340	30	30	AGEC	
CC1=C[C@@H]2C[C@@H](C=O)[C@H]1C[C@H]2C(C)C	104371848	OWFZJSXGDOTWSH-VOAKCMCISA-N	192.302	3.060	30	30	AGEC	
CC1(C)CCC[C@H](C#N)CC1	83435144	RCAWSEYGUPPBOV-VIFPVBQESA-N	151.253	3.116	30	30	AGEC	
CC(C)(C)c1cccc(CC#N)c1	33607977	MTMAASUQMKRKKW-UHFFFAOYSA-N	173.259	3.050	30	30	AGEC	
C=C1CCCC(C)(C)[C@@H]1CC#N	5762207	NLSLGTHGRIYBME-SNVBAGLBSA-N	163.264	3.283	30	30	AGEC	
CC(=O)/C=C/[C@H]1CCC(C)=C[C@@H]1C	6037287	RAGGPHXESKFCRO-LCMYJQKYSA-N	178.275	3.124	30	30	AGEC	
C[C@H](C#N)c1cccc2ccccc12	6032430	VQRBAFPBJMOCCK-SNVBAGLBSA-N	181.238	3.467	30	30	AGEC	
CC1=C[C@@H]2[C@H](C(C)C)C[C@@H]1C[C@H]2C=O	113354359	LKERFQHZNFIXLI-CYDGBPFRSA-N	192.302	3.060	30	30	AGEC	
CCCCCC[C@H](S)CS	34494121	GBGFSXCJKDCHKQ-QMMMGPOBSA-N	178.366	3.185	30	30	AGEC	
[N-]=[N+]=Nc1cc(F)c(F)cc1F	61094736	YJHIWKHYATVYGM-UHFFFAOYSA-N	173.097	3.046	30	30	AGEC	
S[C@@H]1CCSc2ccccc21	26516118	WIYHJFMXYJOODK-MRVPVSSYSA-N	182.313	3.153	30	30	AGEC	in-vitro
C#CC1=C(C)CC[C@@H]1C(C)C	95923713	QLOGBSKTMBHIFH-LLVKDONJSA-N	148.249	3.002	30	30	AGEC	
C=C(C)[C@@H](CCC=C(C)C)OC(C)=O	2559016	NRKPLVRYTKSVNC-GFCCVEGCSA-N	196.290	3.241	30	30	AGEC	
C#Cc1ccc(-c2cccc(F)c2)cc1	3122110	DGHYBIHMLKKWSJ-UHFFFAOYSA-N	196.224	3.474	30	30	AGEC	
C=C(C)C[C@@](C)(O)CCC=C(C)C	33637378	YSPKCLKSIHQLPT-LBPRGKRZSA-N	182.307	3.450	30	30	AGEC	
C=C1C=CCC(C)(C)[C@H]1CC[C@H](C)O	6020661	MLNIJFIYPHXCKI-RYUDHWBXSA-N	194.318	3.306	30	30	AGEC	
CCC(C)(C)/C(=N/O)c1ccccc1	136519	LLBHBSCZGABHDL-ACCUITESSA-N	191.274	3.301	30	30	AGEC	
[N-]=[N+]=Nc1nc2ccc(F)cc2s1	133988405	NVTMMWYAVYVUKP-UHFFFAOYSA-N	194.194	3.377	30	30	AGEC	
C=CC[C@](C=O)(/C=C/CC)CC	38530125	AGRIFDATABVSAA-DJYGCBNOSA-N	166.264	3.124	30	30	AGEC	
CCCCCC[C@H](C)C#N	2578934	KOVZMYUXIJOHCD-VIFPVBQESA-N	139.242	3.116	30	30	AGEC	
C=C(C)C(=O)OC[C@H](C)CCCCC	14592986	ALRPDSUGJFZMFG-LLVKDONJSA-N	198.306	3.322	30	30	AGEC	
C=CCSCCCCCC	2390169	YNKIZMIPTRRCJC-UHFFFAOYSA-N	158.310	3.486	30	30	AGEC	
CC(C)[C@@H]1C[C@H]2C[C@@H](C#N)[C@H]1C[C@@H]2C	256081414	MINUNWAHCZXVOB-FPYNETTCSA-N	191.318	3.464	30	30	AGEC	
CC(C)(C)/N=N/C1(C#N)CCCCC1	5350836	QKNQPCLQRXMWJO-BUHFOSPRSA-N	193.294	3.464	30	30	AGEC	
C=C[C@@H](C1=CC[C@@H](CO)CC1)C(C)C	33506573	VUSLNBHTGSEFRW-DGCLKSJQSA-N	194.318	3.163	30	30	AGEC	
CC1CCC([C@@H](C)[C@@H](C)C=O)CC1	38637346	MJRWVWFGCVLPOV-YECOWLKZSA-N	182.307	3.284	30	30	AGEC	
C=CCc1nc(-c2ccccc2)oc1C	34027555	FNIFVUOVNBTWEC-UHFFFAOYSA-N	199.253	3.379	30	30	AGEC	
CCCCCCC[C@@H]1OC[C@H](C)O1	95618241	PTJICCHLTNPHDB-WDEREUQCSA-N	186.295	3.108	30	30	AGEC	endogenous,in-man
CCC[C@@H]1OB(CC)O[C@@H](CC)[C@@H]1C	195774272	DLXOCCOKQHTYPP-DCAQKATOSA-N	198.115	3.125	30	30	AGEC	
C[C@@H](C#N)Cc1ccc(Cl)cc1	83964190	FOBXJUZVIFQJHW-MRVPVSSYSA-N	179.650	3.042	30	30	AGEC	
CC(C)CCC[C@H](C)CC#N	5758879	SAPMLSXAXRULJB-JTQLQIEISA-N	153.269	3.362	30	30	AGEC	
CC(C)CCC[C@H](C)[C@@H](C)C=O	5759039	CFZMTTLRDHWQHA-QWRGUYRKSA-N	170.296	3.284	30	30	AGEC	
CC(=O)/C=C1/C=C(C)CC(C)(C)C1	111403813	BPMFQXXZWSBLRP-WDZFZDKYSA-N	178.275	3.268	30	30	AGEC	
C#CC1=C(C)CC[C@H]1C(C)C	95923712	QLOGBSKTMBHIFH-NSHDSACASA-N	148.249	3.002	30	30	AGEC	
CCC#CC1(C)CCCCC1	95923990	OYCONHKLXGNXGU-UHFFFAOYSA-N	150.265	3.370	30	30	AGEC	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1CCC#N	111898374	FLEZSMIKDUKERR-DCAQKATOSA-N	177.291	3.362	30	30	AGEC	
O=C1C=CC2(C=C1)CCCCCCC2	136344413	MLTRUQVIEYRXFC-UHFFFAOYSA-N	190.286	3.412	30	30	AGEC	
C[C@H](C=O)CC1=CCCCCCC1	38647946	KEEMHCSHXIQTKW-NSHDSACASA-N	180.291	3.492	30	30	AGEC	
CCCCCCCCN1CCCC1	2568138	IQTWKCSNWONACC-UHFFFAOYSA-N	183.339	3.443	30	30	AGEC	
C=C(CCCCCC)C(C)=O	33605615	GNRZAJLYNQVOHZ-UHFFFAOYSA-N	154.253	3.102	30	30	AGEC	
[C-]#[N+]c1ccc(C#N)c2ccccc12	95698233	KYHXVDJOMFAENT-UHFFFAOYSA-N	178.194	3.262	30	30	AGEC	
CC1CCC([C@H](C)[C@@H](C)C=O)CC1	38637349	MJRWVWFGCVLPOV-LVFLEHKBSA-N	182.307	3.284	30	30	AGEC	
CC[C@@H](C)CCC[C@H](C)C=O	95619727	CBOBADCVMLMQRW-ZJUUUORDSA-N	156.269	3.038	30	30	AGEC	endogenous,in-man
C=C[C@H](C(C)C)[C@@H]1CCC=C[C@H]1C=O	256081400	LIWODPOWBUCDSS-YNEHKIRRSA-N	192.302	3.226	30	30	AGEC	
[N-]=[N+]=Nc1ccc(C(F)(F)F)cn1	34478212	COAYXTOBBPXZMH-UHFFFAOYSA-N	188.112	3.042	30	30	AGEC	
CCCCCCC[C@@H]1CCCOC1=O	100297267	ZJILLWFVFFEWCR-LLVKDONJSA-N	198.306	3.300	30	30	AGEC	
C=CCOC1(OCC=C)CCCCC1	2580727	GHWPMYGCPQBQBX-UHFFFAOYSA-N	196.290	3.052	30	30	AGEC	
SCCCCCCC1CC1	113592937	BEENFIJMVBNVKD-UHFFFAOYSA-N	158.310	3.277	30	30	AGEC	
C=C([C@@H](C)C(C)(C)C)[C@@H](C)C(C)=O	33607053	FRUPGGSBENIUTJ-NXEZZACHSA-N	182.307	3.450	30	30	AGEC	
N#CC1(c2cccs2)CCCCC1	52901740	KTEMQFYJEQOWLW-UHFFFAOYSA-N	191.299	3.474	30	30	AGEC	
C/C=C\C=C1\C(C)=CC(=O)CC1(C)C	33953624	CBQXHTWJSZXYSK-VZVVJSHISA-N	190.286	3.434	30	30	AGEC	
Cc1c(CCC=O)cccc1C(C)C	223507293	MQUDACLNPRZOQE-UHFFFAOYSA-N	190.286	3.250	30	30	AGEC	
C=CC[C@@H](C)CC(C)C	95902384	FSWNZCWHTXTQBY-SECBINFHSA-N	126.243	3.245	30	30	AGEC	
C=C[C@H](C(C)C)[C@H]1CCC=C[C@@H]1C=O	5761134	LIWODPOWBUCDSS-UPJWGTAASA-N	192.302	3.226	30	30	AGEC	
CC(C)(C)O[C@@H]1CCC[C@H]1CCC#N	39112507	MKFCSFSSOHOGGH-WDEREUQCSA-N	195.306	3.274	30	30	AGEC	
C=C1C[C@H](C)O[C@H]([C@@H](C)CC)C1	96328422	BNSMKIUEXWBBEO-DCAQKATOSA-N	168.280	3.156	30	30	AGEC	
C=CCCC[C@H](N)c1ccccc1	70594173	OUTQDPHJAFRQDM-LBPRGKRZSA-N	175.275	3.043	30	30	AGEC	
C=C(CCCC)C(C)C	140768426	NJABDGXGZQHAJZ-UHFFFAOYSA-N	126.243	3.389	30	30	AGEC	
C=C1C=CCC(C)(C)[C@H]1CC[C@@H](C)O	6036477	MLNIJFIYPHXCKI-NEPJUHHUSA-N	194.318	3.306	30	30	AGEC	
CC[C@H](C)CCC[C@H](C)C=O	95619728	CBOBADCVMLMQRW-UWVGGRQHSA-N	156.269	3.038	30	30	AGEC	endogenous,in-man
CC[C@H](C)CCC[C@@H](C)C=O	95619726	CBOBADCVMLMQRW-VHSXEESVSA-N	156.269	3.038	30	30	AGEC	endogenous,in-man
CCCCC#CCCCCCCO	2169943	DDZLOWWIULHETM-UHFFFAOYSA-N	182.307	3.123	30	30	AGEC	
C=CCC(=C)COc1ccccc1	82225982	CPTIUHIMVNIRDR-UHFFFAOYSA-N	174.243	3.198	30	30	AGEC	
CCC[C@@H](C=O)C[C@H](C)CC	33608608	HQLAVQPOKLGNDL-NXEZZACHSA-N	156.269	3.038	30	30	AGEC	
C=CC[C@@H]1C[C@H](O)[C@@H]2CCCC[C@H]2C1	256081286	IGCAFXSCRZBGGT-RVMXOQNASA-N	194.318	3.140	30	30	AGEC	
CC/C=C(\F)C(=O)c1ccccc1	39054937	NTUUNQPQEYLBIG-POHAHGRESA-N	178.206	3.133	30	30	AGEC	
C=CCCCCCCCS	113183410	UWSUCUOWHVJALF-UHFFFAOYSA-N	158.310	3.443	30	30	AGEC	
CCCCC/C(=N/C)C(C)C	32190337	QVLSRSNBSMSMPN-KHPPLWFESA-N	155.285	3.294	30	30	AGEC	
CC1CCC([C@@H](C)[C@H](C)C=O)CC1	38637352	MJRWVWFGCVLPOV-UPOSSJBDSA-N	182.307	3.284	30	30	AGEC	
C#CCCCCOCc1ccccc1	21996511	UUNOFOLSQORREH-UHFFFAOYSA-N	188.270	3.007	30	30	AGEC	
C#Cc1ccc(C2CCCC2)cc1	84848675	XWGBQIRUXWSNPN-UHFFFAOYSA-N	170.255	3.326	30	30	AGEC	
CC[C@@H](C)SC(=O)C=C(C)C	2510280	GGGWOXLORXHXFZ-MRVPVSSYSA-N	172.293	3.011	30	30	AGEC	
CCC(C(=O)C(C)(C)C)=C(C)C	5767941	BGNSODPYPPIQOP-UHFFFAOYSA-N	168.280	3.348	30	30	AGEC	
C=C[C@](C)(CCCCC)OC(C)=O	5820941	XQORIFSEERBMJT-LLVKDONJSA-N	184.279	3.075	30	30	AGEC	
CCCCCC#CC/C=C/CCCO	5820080	LDQDYJTYBDXDFI-MDZDMXLPSA-N	194.318	3.289	30	30	AGEC	
C=C1C(=C)C2C=CC1C(=C)C2=C	118133307	RDGWXWRIVOVEAN-UHFFFAOYSA-N	156.228	3.027	30	30	AGEC	
C[C@H](C=O)CC1=C[C@@H](C)CC1(C)C	38647991	XEDQNLKJECJKGT-ZJUUUORDSA-N	180.291	3.204	30	30	AGEC	
CC1(C)[C@H]2CC[C@@H](C2)[C@H]1CCC#N	247859897	FLEZSMIKDUKERR-GARJFASQSA-N	177.291	3.362	30	30	AGEC	
C#CC1(c2ccccc2)CCCC1	63363119	XDDJJZYKHFFSBK-UHFFFAOYSA-N	170.255	3.132	30	30	AGEC	
[CH2]CCCCCCC	112927690	AUNGTSCVKGQIAH-UHFFFAOYSA-N	113.224	3.181	30	30	AGEC	
CCCCCCCC[C@H]1CCOC1=O	60274027	AEADGZSTCJUXRK-NSHDSACASA-N	198.306	3.300	30	30	AGEC	
CCC[C@@H]1OB(CC)O[C@H](CC)[C@H]1C	195774273	DLXOCCOKQHTYPP-MXWKQRLJSA-N	198.115	3.125	30	30	AGEC	
[N-]=[N+]=Nc1ccc2[nH]ccc2c1	33753564	AOGMRHJPLFEWKL-UHFFFAOYSA-N	158.164	3.110	30	30	AGEC	
CC/C=C(/F)C(=O)c1ccccc1	39054936	NTUUNQPQEYLBIG-UXBLZVDNSA-N	178.206	3.133	30	30	AGEC	
CC(C)CCC[C@@H](C)[C@H](C)C=O	5758774	CFZMTTLRDHWQHA-GHMZBOCLSA-N	170.296	3.284	30	30	AGEC	
O=C1C=CC2(CCCCCC2)CC1	114000348	RZRPUPUCOQSGKS-UHFFFAOYSA-N	178.275	3.246	30	30	AGEC	
CCC[C@@H]1CC(C)=C[C@H](C)[C@@H]1C=O	5839542	BLTXEBUOKHGUGI-TUAOUCFPSA-N	180.291	3.204	30	30	AGEC	
CC(C)[C@@]12C=C[C@@](C)(CC1)[C@H](C=O)C2	5761505	LXYNULJSTVMWAJ-AVGNSLFASA-N	192.302	3.204	30	30	AGEC	
CC1(C)CC[C@@H](C#N)c2ccccc21	5762338	KVCDGRBBCSUPPR-JTQLQIEISA-N	185.270	3.365	30	30	AGEC	
[N-]=[N+]=Nc1cccc(C(F)(F)F)n1	39613688	GQYVZJJLTANSLQ-UHFFFAOYSA-N	188.112	3.042	30	30	AGEC	
C=C/C=C/C1=C(C)C(=O)CCC1(C)C	32302674	NSFWSHKUSWODJO-VOTSOKGWSA-N	190.286	3.434	30	30	AGEC	
C=CCc1cccc(C(C)C)c1N	39104819	AXXQOYPXPMCMNU-UHFFFAOYSA-N	175.275	3.121	30	30	AGEC	in-vitro
C=C1CCC(C(=C)C)CC1	1846605	GOQRXDTWKVYHJH-UHFFFAOYSA-N	136.238	3.309	30	30	AGEC	
CCCCC[C@@H](C)CC#N	33608844	BEEDZKVDQYSTPC-SECBINFHSA-N	139.242	3.116	30	30	AGEC	
CC(C)[C@@H](C=O)CCc1ccccc1	96347037	HTZSVFXRIJHECA-CYBMUJFWSA-N	190.286	3.090	30	30	AGEC	
CC(C)[C@@H]1C[C@H]2C[C@H](C#N)[C@H]1C[C@H]2C	256081416	MINUNWAHCZXVOB-NJMOYASZSA-N	191.318	3.464	30	30	AGEC	
CC(=O)/C=C/[C@H]1CCC(C)=C[C@H]1C	111409949	RAGGPHXESKFCRO-NPNFKUNOSA-N	178.275	3.124	30	30	AGEC	
CC(C)=C[C@@H]1C=C(C)[C@H](C)C[C@@H]1C=O	38614201	DBKJZSIBBKOBCN-JHJVBQTASA-N	192.302	3.370	30	30	AGEC	
C=CCCC[C@@]12CC[C@@](C)(C1)N=N2	32225563	JLKVMDJSASVGAO-WDEREUQCSA-N	178.279	3.490	30	30	AGEC	
CCCCC#CC#CCCCC	2564098	KSOQHQONAHQOCM-UHFFFAOYSA-N	162.276	3.374	30	30	AGEC	
C=C[C@](C)(CC=C(C)C)[C@H](O)CC	5925885	BLLRZXYXUWMGHJ-VXGBXAGGSA-N	182.307	3.306	30	30	AGEC	
CC1=C(CC#N)C(C)(C)CCC1	5766335	UYIKUHRHWRRKCH-UHFFFAOYSA-N	163.264	3.427	30	30	AGEC	
C=C1C=CCC(C)(C)[C@@H]1CC[C@H](C)O	6020650	MLNIJFIYPHXCKI-NWDGAFQWSA-N	194.318	3.306	30	30	AGEC	
CCCCC[C@H]1CCC[C@H]1C=O	33608033	MHKAJZIRAYWAOI-QWRGUYRKSA-N	168.280	3.182	30	30	AGEC	
CSc1cccc(N=[N+]=[N-])c1	585142732	NMZGRGQYZPNPSS-UHFFFAOYSA-N	165.221	3.350	30	30	AGEC	
CCC[C@@H]1CC(C)=C[C@@H](C)[C@@H]1C=O	5839545	BLTXEBUOKHGUGI-UTUOFQBUSA-N	180.291	3.204	30	30	AGEC	
CC/C(=C\c1ccccc1)C(C)=O	31350380	QQKHASOJMBEMJE-FMIVXFBMSA-N	174.243	3.069	30	30	AGEC	
C=CC[C@@H]1C[C@H](O)[C@H]2CCCC[C@H]2C1	256081284	IGCAFXSCRZBGGT-CYDGBPFRSA-N	194.318	3.140	30	30	AGEC	
CCC(=O)/C(C)=C/[C@@H]1C[C@H]2C=C[C@H]1C2	223617526	JRZKFKZWDCPUDX-BVJHZIECSA-N	190.286	3.124	30	30	AGEC	
C=CCSC(=O)CCCCC	14438524	TVKQYQGVHJUGJH-UHFFFAOYSA-N	172.293	3.013	30	30	AGEC	endogenous,in-man
CC[C@@H](C)c1ccc(C#N)c(Cl)n1	43404744	JOJGKPOIURPFHH-SSDOTTSWSA-N	194.665	3.120	30	30	AGEC	
C=CC[C@H](CC=C(C)C)C(C)=O	5158834	KRYSMAVDGZCJFJ-LLVKDONJSA-N	166.264	3.124	30	30	AGEC	
N#Cc1cc(Cl)ccc1N=[N+]=[N-]	87667281	CKDCOBQOQYLRGG-UHFFFAOYSA-N	178.582	3.153	30	30	AGEC	
C#Cc1ccc(Cc2ccccc2)cc1	117534074	WLKKPTRZCRQBDY-UHFFFAOYSA-N	192.261	3.259	30	30	AGEC	
CCCCCCC[C@H]1C[C@H](C)OC1=O	95619731	ZFKUTGNRVJOCIO-QWRGUYRKSA-N	198.306	3.299	30	30	AGEC	endogenous,in-man
CC(C)CCC[C@@H](C)[C@@H](C)C=O	5758748	CFZMTTLRDHWQHA-MNOVXSKESA-N	170.296	3.284	30	30	AGEC	
C=C(F)C(F)(F)C(F)(F)C(F)F	72003367	ZHKVUSSHABANQG-UHFFFAOYSA-N	196.065	3.005	30	30	AGEC	
C=C1C[C@H](C)O[C@@H]([C@@H](C)CC)C1	96328424	BNSMKIUEXWBBEO-GARJFASQSA-N	168.280	3.156	30	30	AGEC	
O=CCCCCCCCCCCC=O	38171387	SZCGBFUWBCDIEA-UHFFFAOYSA-N	198.306	3.285	30	30	AGEC	
[N-]=[N+]=Nc1ccc2ncccc2c1	31430128	LBKAILRKHYAVEL-UHFFFAOYSA-N	170.175	3.177	30	30	AGEC	
C[C@H](CC#N)CCc1ccccc1	6020673	UIHGITHJVWASPE-NSHDSACASA-N	173.259	3.169	30	30	AGEC	
N#Cc1ccc(F)c(-c2ccccc2)c1	47207447	HMBHBNGUHJVICW-UHFFFAOYSA-N	197.212	3.364	30	30	AGEC	
C#Cc1ccc(-c2ccc(F)cc2)cc1	98181087	UZHBQDSZLDKNMF-UHFFFAOYSA-N	196.224	3.474	30	30	AGEC	
C=C[C@@H]1CCC=C[C@]1(C)C=C	141115032	WRNRNPOLSGTBHQ-MNOVXSKESA-N	148.249	3.331	30	30	AGEC	
C=C(c1ccc(OC)cc1)[C@@H](C)F	39090078	JVVWGBZPIRWQID-SECBINFHSA-N	180.222	3.066	30	30	AGEC	
C=CC[C@@H](O)/C=C/CCCCC	44709874	XPHXCGYGEZUXRT-RJCSOLBVSA-N	168.280	3.060	30	30	AGEC	
CCOc1ccccc1N=[N+]=[N-]	231146979	FKZLDVQRXHDCRS-UHFFFAOYSA-N	163.180	3.027	30	30	AGEC	
C=C[C@@](C)(CCCCC)OC(C)=O	5821057	XQORIFSEERBMJT-NSHDSACASA-N	184.279	3.075	30	30	AGEC	
CC[C@H](C#N)c1cccc(Cl)c1	84335195	YOBGVHRGAPSWLG-MRVPVSSYSA-N	179.650	3.357	30	30	AGEC	
C=C(C)[C@@H](C)Oc1ccccc1	14590726	RXBWADBQQPTEMI-SNVBAGLBSA-N	162.232	3.030	30	30	AGEC	
CC(=O)/C=C/[C@@H]1CC(C)=C[C@@H](C)[C@@H]1C	238790152	DGFJDZRKSVHFAM-ZMGSTWARSA-N	192.302	3.370	30	30	AGEC	
C=C([C@H](C)C(C)=O)[C@@H](C)C(C)(C)C	33607055	FRUPGGSBENIUTJ-VHSXEESVSA-N	182.307	3.450	30	30	AGEC	
CC(C)c1ccccc1C[C@H](C)C=O	5761683	YLQPSXZFPBXHPC-NSHDSACASA-N	190.286	3.188	30	30	AGEC	
C[C@@H](C=O)CC1=CCCCCCC1	38647948	KEEMHCSHXIQTKW-LLVKDONJSA-N	180.291	3.492	30	30	AGEC	
C=C(C)[C@H](C)Oc1ccccc1	14590727	RXBWADBQQPTEMI-JTQLQIEISA-N	162.232	3.030	30	30	AGEC	
CC1=CC(=O)CC(C)(C)C1=C(C)C	5457332	MTLGZOPMHYWXRN-UHFFFAOYSA-N	178.275	3.268	30	30	AGEC	
C=C[C@H](C(C)C)[C@@H]1CCC=C[C@@H]1C=O	5761133	LIWODPOWBUCDSS-JHJVBQTASA-N	192.302	3.226	30	30	AGEC	
CC(C)[C@H](CC#N)c1ccccc1	84332539	ASFKQBYIVVWVKP-LBPRGKRZSA-N	173.259	3.340	30	30	AGEC	
C/C(=N/O)C12CCCC(CCC1)C2	15774647	PSTDFNXQOSDGLJ-XFXZXTDPSA-N	181.279	3.197	30	30	AGEC	
C[C@@]12CC3CC(C=O)(C1)C[C@](C)(C3)C2	43502246	ZFCPYPXVLWGIQW-UNTZMWQOSA-N	192.302	3.182	30	30	AGEC	
CC1(C)CC[C@H](C#N)c2ccccc21	5762318	KVCDGRBBCSUPPR-SNVBAGLBSA-N	185.270	3.365	30	30	AGEC	
C=C(c1ccc(OC)cc1)[C@H](C)F	39090077	JVVWGBZPIRWQID-VIFPVBQESA-N	180.222	3.066	30	30	AGEC	
C=C(C)CNc1ccc(Cl)cc1	34741996	VTMSNLIMCKQLPA-UHFFFAOYSA-N	181.666	3.328	30	30	AGEC	in-vitro
O=C(C=Cc1ccoc1)c1ccccc1	2265228143	SZXYNCIHDTYDIG-UHFFFAOYSA-N	198.221	3.176	30	30	AGEC	
C=C[C@]1(C)CCC(=C(C)C)O1	33605527	WQPNOBILTLSAAX-SNVBAGLBSA-N	152.237	3.035	30	30	AGEC	
CC(CC#N)=C1C[C@H]2[C@@H](C1)C2(C)C	39111437	ARWKVZXLYDWHCH-PHIMTYICSA-N	175.275	3.283	30	30	AGEC	
CC[C@H]1CCCCC1(S)S	38612022	QKACLVHIJAYRIA-ZETCQYMHSA-N	176.350	3.143	30	30	AGEC	
CCC1(CC)CCC(=O)C(C)=C1C	140705901	RDVUCTBZJIBYRD-UHFFFAOYSA-N	180.291	3.492	30	30	AGEC	
C=CCCc1ccnc2ccccc12	148302800	PDIHXVYAPDJARM-UHFFFAOYSA-N	183.254	3.353	30	30	AGEC	
CC1CCC([C@H](C)CC=O)CC1	38632655	YZFPDESEFZSBIN-HSOILSAZSA-N	168.280	3.038	30	30	AGEC	
C=C(C)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C	238442742	IRPRKIQMQZXQAK-NAKRPEOUSA-N	150.265	3.245	30	30	AGEC	
CC(C)=CCC[C@@H](C)C/C=N/O	105256035	JUCCIEVMICHZPK-MXBGMFSPSA-N	169.268	3.219	30	30	AGEC	
C=C1CCc2cc(Cl)ccc21	127932369	ASZBKMVEALGBDE-UHFFFAOYSA-N	164.635	3.299	30	30	AGEC	
CCCCCCCCCNCN=O	138305088	UNQJNFGGSNXJHU-UHFFFAOYSA-N	186.299	3.051	30	30	AGEC	
C=C[C@@H](C)CCc1ccccc1	143284665	RECDVQPZVWBGII-LLVKDONJSA-N	160.260	3.441	30	30	AGEC	
CCCCCC[C@@H](S)CS	34494122	GBGFSXCJKDCHKQ-MRVPVSSYSA-N	178.366	3.185	30	30	AGEC	
C=CC[C@H](/C=C/CCC)OCC	21990203	MGNJNBIYMABMSD-RJCSOLBVSA-N	168.280	3.324	30	30	AGEC	
CC[C@H](C)c1ccc(C#N)c(Cl)n1	43404746	JOJGKPOIURPFHH-ZETCQYMHSA-N	194.665	3.120	30	30	AGEC	
C=C[C@H](C)c1cnc(C(C)C)o1	39104008	UUHIBQYEYRZYMA-QMMMGPOBSA-N	165.236	3.088	30	30	AGEC	
CCCCCCC[C@@H]1OC[C@@H](C)O1	95618243	PTJICCHLTNPHDB-GHMZBOCLSA-N	186.295	3.108	30	30	AGEC	endogenous,in-man
CC(CC#N)=C1C[C@H]2[C@H](C1)C2(C)C	100132612	ARWKVZXLYDWHCH-QWRGUYRKSA-N	175.275	3.283	30	30	AGEC	
C=C[C@@H]1CCCC[C@@H]1C=C	90735138	ARKHCBWJALMQJO-AOOOYVTPSA-N	136.238	3.165	30	30	AGEC	
CC(C)c1ccccc1C[C@@H](C)C=O	5761682	YLQPSXZFPBXHPC-LLVKDONJSA-N	190.286	3.188	30	30	AGEC	
C[C@@H](CC#N)Nc1ccccc1Cl	32009114	YBCDWNUFOQAATQ-QMMMGPOBSA-N	194.665	3.054	30	30	AGEC	
C=CCOC(=O)C[C@H](C)CC(C)(C)C	1841992	NSXNWIWVNIJLHK-JTQLQIEISA-N	198.306	3.178	30	30	AGEC	
CC(C)(C)C#Cc1ccccc1	100042105	FASNPPWZLHQZAJ-UHFFFAOYSA-N	158.244	3.084	30	30	AGEC	
C=CC[C@@H](C)C(=O)OCCCCCC	95620578	GEDRGVNPMIOGRX-LLVKDONJSA-N	198.306	3.322	30	30	AGEC	endogenous,in-man
CC(C)CCCCCOCCC#N	5758446	AWHYNDJDMUDNAO-UHFFFAOYSA-N	183.295	3.133	30	30	AGEC	
N#Cc1ccc(C=C2CCC2)cc1	888084806	XDNRJAIMKPPYBK-UHFFFAOYSA-N	169.227	3.126	30	30	AGEC	
C=C[C@H](C)CCc1ccccc1	135759615	RECDVQPZVWBGII-NSHDSACASA-N	160.260	3.441	30	30	AGEC	
C/C=C/C(=O)C(=C(C)C)C(C)C	38633936	OBKOUVQSHQKPBW-VOTSOKGWSA-N	166.264	3.124	30	30	AGEC	
C=C(C)C[C@H](OC)c1ccccc1	21990169	NJORHIXUSNLIQR-LBPRGKRZSA-N	176.259	3.340	30	30	AGEC	
CCCc1ccc(CS)cc1	77262207	GDUNXHYAFCUHHN-UHFFFAOYSA-N	166.289	3.069	30	30	AGEC	
C(=Nc1ccccc1)c1cccs1	254836142	NLHBEOFSSBIRFO-UHFFFAOYSA-N	187.267	3.499	30	30	AGEC	
CCCCCC[C@@H](C)C#N	5820406	KOVZMYUXIJOHCD-SECBINFHSA-N	139.242	3.116	30	30	AGEC	
C[C@@H](CC#N)CCc1ccccc1	6036492	UIHGITHJVWASPE-LLVKDONJSA-N	173.259	3.169	30	30	AGEC	
CCC[C@@H]1CC(C)=C[C@H](C)[C@H]1C=O	255964794	BLTXEBUOKHGUGI-QJPTWQEYSA-N	180.291	3.204	30	30	AGEC	
CC1(C)CCC=C2C[C@H](C=O)CC[C@@H]21	33650286	OOLNKKHZTVAGAN-PWSUYJOCSA-N	192.302	3.348	30	30	AGEC	
CCC[C@@H]1OB(CC)O[C@@H](CC)[C@H]1C	195774274	DLXOCCOKQHTYPP-VWYCJHECSA-N	198.115	3.125	30	30	AGEC	
C=C1CCCC(C)(C)[C@H]1CC#N	5762205	NLSLGTHGRIYBME-JTQLQIEISA-N	163.264	3.283	30	30	AGEC	
C=C[C@@H](C1=CC[C@H](CO)CC1)C(C)C	33506575	VUSLNBHTGSEFRW-WCQYABFASA-N	194.318	3.163	30	30	AGEC	
CCCCCCCC[C@@H](F)C(=O)O	28538374	BWUGLYOYLQJRBE-SECBINFHSA-N	190.258	3.160	30	30	AGEC	
[N-]=[N+]=Nc1ccc(Cl)c(F)c1	42581840	JLTWRMSCJGZQHE-UHFFFAOYSA-N	171.562	3.421	30	30	AGEC	in-vitro
CCC[C@H](C=O)C[C@H](C)CC	33608606	HQLAVQPOKLGNDL-ZJUUUORDSA-N	156.269	3.038	30	30	AGEC	
CCCCCC1=CCCCC1=O	38611898	UDFUFXGJDJZSJD-UHFFFAOYSA-N	166.264	3.246	30	30	AGEC	
CCCCCCC[C@H]1OC[C@@H](C)O1	95618244	PTJICCHLTNPHDB-MNOVXSKESA-N	186.295	3.108	30	30	AGEC	endogenous,in-man
CCC[C@@H](C=O)C[C@@H](C)CC	33608604	HQLAVQPOKLGNDL-VHSXEESVSA-N	156.269	3.038	30	30	AGEC	
Cc1cc2cc(N=[N+]=[N-])ccc2[nH]1	141893494	MKEGDCIFERWRFU-UHFFFAOYSA-N	172.191	3.418	30	30	AGEC	
C#CC1CCC(C(C)(C)C)CC1	98096609	DJMKIIDGYZKWTR-UHFFFAOYSA-N	164.292	3.472	30	30	AGEC	in-vitro
C[C@@H]1C=C(C[C@@H](C)C=O)C(C)(C)C1	38647988	XEDQNLKJECJKGT-NXEZZACHSA-N	180.291	3.204	30	30	AGEC	
CC(C)CCC[C@@H](C)CC#N	5758603	SAPMLSXAXRULJB-SNVBAGLBSA-N	153.269	3.362	30	30	AGEC	
CC(C)[C@@H]1C[C@H]2C[C@@H](C#N)[C@H]1C[C@H]2C	256081415	MINUNWAHCZXVOB-NAWOPXAZSA-N	191.318	3.464	30	30	AGEC	
C=COC(=O)CCCCCCCC	1712665	NWJTZFZQVYJIHU-UHFFFAOYSA-N	184.279	3.424	30	30	AGEC	
C#Cc1cccc(-n2c(C)ccc2C)c1	1049011	QPJWGCSQQYJUTF-UHFFFAOYSA-N	195.265	3.075	30	30	AGEC	
C/C(=N\O)c1cc2ccccc2s1	100047459	LYNWDHNMGAKITE-YRNVUSSQSA-N	191.255	3.100	30	30	AGEC	in-vitro
CC1(C)CCC=C2C[C@@H](C=O)CC[C@H]21	33650285	OOLNKKHZTVAGAN-CMPLNLGQSA-N	192.302	3.348	30	30	AGEC	
CC(C)c1ccc(CCC#N)cc1	36203767	YTADITCCZIZRIX-UHFFFAOYSA-N	173.259	3.266	30	30	AGEC	
CC1(C)CC(C#N)CC(C)(C)C1	146651666	MNVBITVAJIQOJN-UHFFFAOYSA-N	165.280	3.362	30	30	AGEC	in-vitro
CC(CC#N)=C1C[C@@H]2[C@@H](C1)C2(C)C	100132608	ARWKVZXLYDWHCH-GHMZBOCLSA-N	175.275	3.283	30	30	AGEC	
C=CC[C@@H]1C[C@H](O)[C@H]2CCCC[C@@H]2C1	256081285	IGCAFXSCRZBGGT-RNJOBUHISA-N	194.318	3.140	30	30	AGEC	
CCCC[C@@H]1O[C@H]1CCCC	1766204	WQURFPNPTFZWGE-UWVGGRQHSA-N	156.269	3.134	30	30	AGEC	
C[C@H](CC#N)Nc1ccccc1Cl	32009115	YBCDWNUFOQAATQ-MRVPVSSYSA-N	194.665	3.054	30	30	AGEC	
CC(C)CCCCCC#N	2578935	DQEFWXWJTWMWEK-UHFFFAOYSA-N	139.242	3.116	30	30	AGEC	
CC1(C)CCC[C@@H](C#N)CC1	83435145	RCAWSEYGUPPBOV-SECBINFHSA-N	151.253	3.116	30	30	AGEC	
CC1=C[C@@H]2C[C@H](C=O)[C@H]1C[C@@H]2C(C)C	104371842	OWFZJSXGDOTWSH-LPWJVIDDSA-N	192.302	3.060	30	30	AGEC	
SCc1cc(Cl)cc(Cl)c1	34334237	UBLZAMTZNIMTDD-UHFFFAOYSA-N	193.098	3.423	30	30	AGEC	
C=C[C@@H](C=C(C)C)C(=C)C	85646782	ZQGDEJAPCUGBRH-JTQLQIEISA-N	136.238	3.331	30	30	AGEC	biogenic
CC(=O)/C(C)=C/C=C/c1ccccc1	31319237	CGIJXXFGNLODHX-JMQWPVDRSA-N	186.254	3.235	30	30	AGEC	
[N-]=[N+]=Nc1c(F)cccc1Cl	35874399	BCQGNLYGARVVBO-UHFFFAOYSA-N	171.562	3.421	30	30	AGEC	
CC1CCC([C@@H](C)CC=O)CC1	38632653	YZFPDESEFZSBIN-YVNMAJEFSA-N	168.280	3.038	30	30	AGEC	
Cc1cc(C(C)(C)C)cc(C)c1C#N	1039556	OIOQMLCBUREXCF-UHFFFAOYSA-N	187.286	3.473	30	30	AGEC	in-vitro
C=C[C@@H](CCCCCCC)OC(C)=O	100295879	WZHRMNRJRZTTCG-LBPRGKRZSA-N	198.306	3.465	30	30	AGEC	
C=CC[C@H](C)CC(C)C	95902383	FSWNZCWHTXTQBY-VIFPVBQESA-N	126.243	3.245	30	30	AGEC	
C#C[C@H]1C[C@@H](C)CC[C@H]1C(C)C	96331664	XXWOLVVWZBJZHM-SRVKXCTJSA-N	164.292	3.328	30	30	AGEC	
CC(C)[C@@H]1C[C@H]2C[C@H](C#N)[C@H]1C[C@@H]2C	256081413	MINUNWAHCZXVOB-CKIKVBCHSA-N	191.318	3.464	30	30	AGEC	
CC(=O)/C=C/[C@@H]1CCC(C)=C[C@@H]1C	33953546	RAGGPHXESKFCRO-HMZXWZJTSA-N	178.275	3.124	30	30	AGEC	
C=CCC[C@@H](O)c1cccc(Cl)c1	34427846	MLWYTLFPFDONAC-LLVKDONJSA-N	196.677	3.340	30	30	AGEC	
C=C1C[C@H](C)O[C@H]([C@H](C)CC)C1	96328421	BNSMKIUEXWBBEO-VWYCJHECSA-N	168.280	3.156	30	30	AGEC	
C=CCCc1ccccc1C=C	100034081	IOEYUGIVIARQNE-UHFFFAOYSA-N	158.244	3.448	30	30	AGEC	
C=C(c1ccccc1)C1CC1	1845650	VQBRSCDCSOKQHR-UHFFFAOYSA-N	144.217	3.110	30	30	AGEC	
C=CC[C@H](/C=C/c1ccccc1)OC	21990201	NDUMBKGCLBBXLU-OCHBPSSRSA-N	188.270	3.291	30	30	AGEC	
C=C(CCCCOC)CC(C)C	33611108	IJCNAXBBGXNYCC-UHFFFAOYSA-N	170.296	3.405	30	30	AGEC	
CC(C)[C@@H](CC#N)c1ccccc1	84332538	ASFKQBYIVVWVKP-GFCCVEGCSA-N	173.259	3.340	30	30	AGEC	
CCCCCCC[C@@H]1C[C@H](C)OC1=O	1850458	ZFKUTGNRVJOCIO-WDEREUQCSA-N	198.306	3.299	30	30	AGEC	endogenous,in-man
Cc1c(CC#N)ccc2ccccc12	1041346	SCOQBVVLFPBNPC-UHFFFAOYSA-N	181.238	3.214	30	30	AGEC