smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
[N-]=[N+]=Nc1cc(Cl)ccc1C(=O)O	38325247	OSFRBLXXVMPYEQ-UHFFFAOYSA-N	197.581	2.980	30	30	AFEC	
N#CC(C#N)Cc1ccccc1Cl	2006865	YETVIAIVJSRDFR-UHFFFAOYSA-N	190.633	2.546	30	30	AFEC	
C=CC(=O)c1ccc(F)c(Cl)c1	82529857	UDOSNYOGNDJXEQ-UHFFFAOYSA-N	184.597	2.848	30	30	AFEC	
C#C[C@](C)(O)CCC(C)=C(C)C	5158132	UOQFIGQMCWDDKX-NSHDSACASA-N	166.264	2.507	30	30	AFEC	
C=CCCCCNC(=O)OC(C)(C)C	39091252	MWZJWBMZRUVHJD-UHFFFAOYSA-N	199.294	2.867	30	30	AFEC	
Cc1ccc(C#N)c(Cl)c1C	90225663	WWDIRBYVEKTAHG-UHFFFAOYSA-N	165.623	2.829	30	30	AFEC	in-vitro
C[C@@H]1CCc2cc(C#N)c(Cl)nc21	83389952	BVVLIEYWQFGIMC-ZCFIWIBFSA-N	192.649	2.656	30	30	AFEC	
C=C[C@H](C)[C@@H]1C=CCC[C@@H]1C=O	5734753	FZOJSMSNVKNZQH-AXFHLTTASA-N	164.248	2.590	30	30	AFEC	
C[C@@H](C#N)c1cc(F)cc(F)c1	83574171	JMDINCQEJJTRGD-LURJTMIESA-N	167.158	2.592	30	30	AFEC	
SC1(S)CCCCC1	31554236	VSARMWHOISBCGR-UHFFFAOYSA-N	148.296	2.506	30	30	AFEC	
CC(=O)/C=C/CCC(C)C	2010383	QFSMRIFNMXHJQK-FNORWQNLSA-N	140.226	2.568	30	30	AFEC	endogenous,in-man
C[C@]1(C#N)CCCC(F)(F)C1	261152825	SPWMJBVDSVYFAS-ZETCQYMHSA-N	159.179	2.726	30	30	AFEC	
CC1=C(Cl)C(=O)CC(C)(C)C1	22003348	IZTFFVNWFPDQFN-UHFFFAOYSA-N	172.655	2.888	30	30	AFEC	
C=C1CCC([C@@H](C)C=O)CC1	38643862	JNRATHVXQNNAQX-VIFPVBQESA-N	152.237	2.568	30	30	AFEC	
CC(C)=C1CC[C@@H](C)C/C1=N\O	83816	FXBOSCKBLTVABQ-IRXCETGXSA-N	167.252	2.973	30	30	AFEC	
CC(C)C/C=N/Cc1ccco1	33506287	MXIKHMGQIAQRPG-IZZDOVSWSA-N	165.236	2.897	30	30	AFEC	
FC1(F)CCCC[C@H]1CS	307242590	SCBLWKKNAPOIBI-LURJTMIESA-N	166.236	2.742	30	30	AFEC	
N#CC[C@]1(C#N)CCCc2ccccc21	4377841	HQVXJHALBFOQIM-ZDUSSCGKSA-N	196.253	2.698	30	30	AFEC	
CC1=C(C)C(=O)C[C@H](C(C)C)C1	39104087	PDQQIBLPWNQPKK-SNVBAGLBSA-N	166.264	2.958	30	30	AFEC	
C=C1CC[C@@H](C=O)C(C)(C)C1	39062309	RTIZIFKKJSWHQQ-VIFPVBQESA-N	152.237	2.568	30	30	AFEC	
CC(C)c1ccc([N+](=O)[O-])cc1C#N	71624816	JPEAQTSQLWTXNA-UHFFFAOYSA-N	190.202	2.590	30	30	AFEC	
Cc1cccc(NC[C@@H](C)C#N)c1	32006809	RUHILZGODXRRRX-JTQLQIEISA-N	174.247	2.567	30	30	AFEC	in-vitro
CC(=O)C1=CCCCC=C1C	39069649	CGULKRBAIYKADN-UHFFFAOYSA-N	150.221	2.632	30	30	AFEC	
C#CC1(c2ccccn2)CCCC1	75824261	NUIQCQYQHLRQGQ-UHFFFAOYSA-N	171.243	2.527	30	30	AFEC	
CC(=O)/C=C/[C@@H](C)c1ccccc1	6032392	ALFALFNFEGCXJO-AAXQSMANSA-N	174.243	2.935	30	30	AFEC	
Cc1cccc(NC[C@H](C)C#N)c1	32006807	RUHILZGODXRRRX-SNVBAGLBSA-N	174.247	2.567	30	30	AFEC	in-vitro
C=CCC1(OC)CCCCC1	21990209	QJLUJDAFAZJIFP-UHFFFAOYSA-N	154.253	2.912	30	30	AFEC	
C=CCN[C@H](C)C[C@@H]1C=CCC1	1996506	FQVVVAOZYAATRD-GHMZBOCLSA-N	165.280	2.507	30	30	AFEC	
C=C(C)[C@]1(C)CC[C@@H](C)CC1=O	32149023	MIZDPYBNDZVDLH-KOLCDFICSA-N	166.264	2.958	30	30	AFEC	
C#CCCN1CCCCC(C)(C)C1	306797060	AGXBQSJVQUEGNI-UHFFFAOYSA-N	179.307	2.522	30	30	AFEC	
C=CCc1cc2ccccc2n1C	38583172	RZEUWURTBVGHFT-UHFFFAOYSA-N	171.243	2.907	30	30	AFEC	
C/C(=C\C[C@@H](C)C=O)C(C)C	5358128	XHOFTJRCBBQRFB-ZFZMKPAXSA-N	154.253	2.814	30	30	AFEC	
C#Cc1ccc(C)c(C(F)(F)F)c1	62605449	HQIJMKGALWPHKN-UHFFFAOYSA-N	184.160	2.995	30	30	AFEC	
C[C@]12C[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C[C@H]1O2	256428030	KSXHZKMRNVQVIE-WUFAPUTGSA-N	178.275	2.600	30	30	AFEC	
C#C[C@@]1(C)CC1=C=C(C)C	95923409	CJOPWMPFIBDPRC-JTQLQIEISA-N	132.206	2.521	30	30	AFEC	
CC(C)(C)c1ccc(C(=O)C#N)cc1	104356261	ZZJPTGVBFUIMFD-UHFFFAOYSA-N	187.242	2.690	30	30	AFEC	
Cc1nccc(N=[N+]=[N-])c1Cl	306349251	KZSBSKVZSWYNLY-UHFFFAOYSA-N	168.587	2.985	30	30	AFEC	
CC(C)=CCC[C@H](C)C#N	6020485	BMVIJPTWXRECLB-VIFPVBQESA-N	137.226	2.892	30	30	AFEC	
COc1ccccc1[C@@H](C)S	20476621	ASQWTYWCNJJRAW-SSDOTTSWSA-N	168.261	2.686	30	30	AFEC	in-vitro
C=C(C)[C@H](O)c1ccc(C)cc1	86019462	LALADWAMDJGEFB-NSHDSACASA-N	162.232	2.605	30	30	AFEC	
SCc1ccc(C2CC2)cc1	87014481	OFOYJNDUICRBBK-UHFFFAOYSA-N	164.273	2.994	30	30	AFEC	
CCCCC/C(C)=N\OC	195792747	RVVPUUFKFZZWIU-HJWRWDBZSA-N	143.230	2.589	30	30	AFEC	
N#Cc1cc(Cl)c2[nH]ccc2c1	238570685	IXYVPOIXYSXJOM-UHFFFAOYSA-N	176.606	2.693	30	30	AFEC	
C/C(=N/c1ccccc1C)N(C)C	103824597	UENINLIJIFKGHL-BENRWUELSA-N	176.263	2.607	30	30	AFEC	
CC(C)C(C)(C)[C@]1(C)O[C@H]1C	38171511	PVMVAUMLCODUKN-WCBMZHEXSA-N	156.269	2.846	30	30	AFEC	
C=CC[C@H](F)C(=O)CCCC	39125463	JTOZWTVJEWFOPI-QMMMGPOBSA-N	158.216	2.660	30	30	AFEC	
CCCC[C@H](CC)CC=O	35784077	GDVBVQRZGJITDD-VIFPVBQESA-N	142.242	2.792	30	30	AFEC	
O=CCCc1ccc2ccccc2c1	34380833	JLJHTAFOYPSITN-UHFFFAOYSA-N	184.238	2.971	30	30	AFEC	
CC(=O)C1=CC=C(C)C=CCC1	100092482	BSAWPLQYBKUYGF-UHFFFAOYSA-N	162.232	2.798	30	30	AFEC	
C#Cc1nc(C(C)C)c(C)s1	39103993	HHKKSOSMMOITOQ-UHFFFAOYSA-N	165.261	2.556	30	30	AFEC	
C=C(COC(C)=O)[C@H]1CC=C(C)CC1	1850636	BCTDJPZNMXPMIA-LBPRGKRZSA-N	194.274	2.852	30	30	AFEC	endogenous,in-man
C#Cc1ccc(Cl)cc1C	58626261	BVHBBLNZXUAWLN-UHFFFAOYSA-N	150.608	2.630	30	30	AFEC	
C=CCC[C@H](CC(C)C)C(=O)O	86338555	GKIOPTBQHQARRY-SECBINFHSA-N	170.252	2.700	30	30	AFEC	
C=C[C@H](CC=O)c1ccccc1	1850914	XQTAGXUFCZLHIQ-SNVBAGLBSA-N	160.216	2.545	30	30	AFEC	endogenous,in-man
C[Si](C)(C)C#CC(=O)C1CCCC1	196249678	TZYGKMOBSVPBHR-UHFFFAOYSA-N	194.350	2.627	30	30	AFEC	
C=C(CO)[C@H](C)CCCC(C)C	33637382	GQDKFEMTTWAVMQ-SNVBAGLBSA-N	170.296	2.997	30	30	AFEC	
CCCC[C@H]1O[C@H]1CCC	39131979	IKNXPNNMKVOEMV-DTWKUNHWSA-N	142.242	2.744	30	30	AFEC	
SCCCCCC1CC1	113592957	SNIFVZVOHXTOCL-UHFFFAOYSA-N	144.283	2.887	30	30	AFEC	
C=C[C@@](C)(CC=C(C)C)[C@H](C)O	33608564	VLWIAHOZUQCLJS-QWRGUYRKSA-N	168.280	2.916	30	30	AFEC	
N#CCCC1=CCCCC1	141829829	RFYDDDNEAMFDGU-UHFFFAOYSA-N	135.210	2.791	30	30	AFEC	
CCCCC[C@H](C)C#N	2003249	DPGVNSDPGIWYQK-QMMMGPOBSA-N	125.215	2.726	30	30	AFEC	
CC(C)C(S)C(C)C	80317038	WRRMRLSGGXXEFU-UHFFFAOYSA-N	132.272	2.597	30	30	AFEC	
C=CCCCOCc1ccc(N)cc1	711315953	SKLHBWCEWQAWOS-UHFFFAOYSA-N	191.274	2.752	30	30	AFEC	
Cc1ccc(C(=O)O)c(N=[N+]=[N-])c1	90366845	CGZNTKQMTKGAMK-UHFFFAOYSA-N	177.163	2.635	30	30	AFEC	
CO/C=N\c1ccc(C)cc1C	38530092	XXRAHZJRJDUZDR-XFFZJAGNSA-N	163.220	2.610	30	30	AFEC	
C=C(C)[C@@H](O)c1ccc(C)cc1	86019456	LALADWAMDJGEFB-LLVKDONJSA-N	162.232	2.605	30	30	AFEC	
C#Cc1cc(C(F)(F)F)ccc1C	85709198	YEPCCDGXZCEEAW-UHFFFAOYSA-N	184.160	2.995	30	30	AFEC	
Cc1ccc2c(c1)C(=NO)CCS2	254466266	CDDXVJKMORSSTJ-UHFFFAOYSA-N	193.271	2.669	30	30	AFEC	
CC[C@](C)(S)C(C)C	33608403	PTDKEPLJMRZWRB-ZETCQYMHSA-N	132.272	2.741	30	30	AFEC	
C=CC1(CCC=O)CCCC1	39111543	WAJVDBSGBYQCME-UHFFFAOYSA-N	152.237	2.712	30	30	AFEC	
C=C(C)[C@@](C)(Cl)C(=O)C1CCC1	39055066	NJHWQWRNZFCQTG-SNVBAGLBSA-N	186.682	2.929	30	30	AFEC	
N#Cc1ccccc1NC1CCC1	44480078	JXDOXDIPGYSKIS-UHFFFAOYSA-N	172.231	2.523	30	30	AFEC	
C[C@]12C[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C[C@H]1O2	256428019	KSXHZKMRNVQVIE-UFFGRJIKSA-N	178.275	2.600	30	30	AFEC	
C=CCSc1ccc(O)cc1	14589157	LBKISISWVPNGGC-UHFFFAOYSA-N	166.245	2.670	30	30	AFEC	in-vitro
Cc1cc(C)cc(C(F)(F)C#N)c1	131732403	DVKREDCWNXSHIU-UHFFFAOYSA-N	181.185	2.919	30	30	AFEC	
O=CCCCCCCCCC=O	33506711	ZNWNWEHQFXOPGK-UHFFFAOYSA-N	170.252	2.505	30	30	AFEC	
N#Cc1cc(F)ccc1N=[N+]=[N-]	87667439	HYDYCWSALVVQFP-UHFFFAOYSA-N	162.127	2.639	30	30	AFEC	
C=C1[C@H](C)c2ccccc2N1C	111889300	XYKUJMLDHFKSIA-QMMMGPOBSA-N	159.232	2.754	30	30	AFEC	
CCCCC1=CC[C@@H](C)C1=O	5510561	PUNCRTDTFWXUBN-MRVPVSSYSA-N	152.237	2.712	30	30	AFEC	
[N-]=[N+]=Nc1ncccc1Br	87667353	GHYSNRLIFGOMDZ-UHFFFAOYSA-N	199.011	2.786	30	30	AFEC	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1C=O	6030979	AUABNXZOGNPUSY-OUAUKWLOSA-N	168.280	2.894	30	30	AFEC	
SCCCC1CCCC1	79475642	QKTXWHRTHKTODG-UHFFFAOYSA-N	144.283	2.887	30	30	AFEC	
CC#C[C@H](C)c1ccccc1O	96336962	VJVVVZDRDPZHRH-VIFPVBQESA-N	160.216	2.519	30	30	AFEC	
COc1ccc(CC#N)c2ccccc12	84917247	KVZCZUJRHFKBIV-UHFFFAOYSA-N	197.237	2.914	30	30	AFEC	
C[C@H]1[C@H](C=O)C[C@H]2C[C@H]1C2(C)C	238809543	VUNCLQCPKWLBRY-AATLWQCWSA-N	166.264	2.504	30	30	AFEC	
SCc1cccc2cccnc12	32146919	FINMYCNANOBBTK-UHFFFAOYSA-N	175.256	2.665	30	30	AFEC	
Cc1ccc(F)c(CS)c1	39088678	RBWJIXRCAWNMJU-UHFFFAOYSA-N	156.225	2.564	30	30	AFEC	
C#CCCCC#CCCCC	196422006	RQQXHGJTEMFWAI-UHFFFAOYSA-N	148.249	2.984	30	30	AFEC	
C=CCNc1ccc(Cl)cc1	1698902	MFBBLCDOQHNWPL-UHFFFAOYSA-N	167.639	2.938	30	30	AFEC	
CCC1(C#N)CCCCC1	83775508	MEHBOHFZFXGIQL-UHFFFAOYSA-N	137.226	2.870	30	30	AFEC	in-vitro
CC(C)C1=C/C(=N/O)[C@H](C)CC1	100267227	JDRUHJWYXNXTIN-OZEWEUHLSA-N	167.252	2.829	30	30	AFEC	
C[C@@H]1O[C@@]1(C)[C@H](C)C(C)(C)C	256005321	UUWFHLAPSVVOMV-WEDXCCLWSA-N	156.269	2.846	30	30	AFEC	
Cc1cccc([C@H](C)C#N)c1	41046988	RMGYNPBCMHKZCJ-SECBINFHSA-N	145.205	2.622	30	30	AFEC	
C=C(Cc1ccccc1Cl)C(=O)O	116707323	XFBUFGNMWPTEEP-UHFFFAOYSA-N	196.633	2.523	30	30	AFEC	
C=CCN[C@H](C)C[C@H]1C=CCC1	1996509	FQVVVAOZYAATRD-MNOVXSKESA-N	165.280	2.507	30	30	AFEC	
C=C[C@](C)(CC=C(C)C)[C@H](C)O	33608560	VLWIAHOZUQCLJS-WDEREUQCSA-N	168.280	2.916	30	30	AFEC	
C[C@@H](C#N)[C@@H](O)c1ccc(Cl)cc1	85885213	SCKJAJFJJUEPSL-OIBJUYFYSA-N	195.649	2.533	30	30	AFEC	
CC[C@H](C)/C(=N\O)c1ccccc1	100243166	ZWXGJRIWYWRUFF-QZOQKNACSA-N	177.247	2.911	30	30	AFEC	
C=C1C[C@H](CO)[C@@H](c2ccccc2)C1	138395187	XQPCCEVYPJMVIS-CHWSQXEVSA-N	188.270	2.729	30	30	AFEC	
CC1=CC(=O)[C@@](C)(C(C)C)CC1	32226883	BBWORFHCQMXICH-LLVKDONJSA-N	166.264	2.958	30	30	AFEC	
N#C[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@H]21	256080733	IUOQVUZRLHVXPM-QHZLYTNSSA-N	161.248	2.582	30	30	AFEC	
CCCCCCCCO[P@@H](=O)O	59444889	XJKCIKMIYBWISX-UHFFFAOYSA-N	194.211	2.746	30	30	AFEC	
C=C(C)C(=O)OCC(C)(C)CCC	5819688	YFDAAPDBSTZCJE-UHFFFAOYSA-N	184.279	2.932	30	30	AFEC	
N#Cc1c[nH]cc1-c1cccc(F)c1	95935424	CXWJGVNKEPXSKL-UHFFFAOYSA-N	186.189	2.692	30	30	AFEC	
CCCCCCCCO[N+](=O)[O-]	1850954	TXQBMQNFXYOIPT-UHFFFAOYSA-N	175.228	2.555	30	30	AFEC	
CCCC1(C=O)CCCC1	5308101	GEBWLZROVYKNOZ-UHFFFAOYSA-N	140.226	2.546	30	30	AFEC	
C=CC[C@@H](OC)c1ccccc1	21990166	VGXHVTVOEOZVIY-LLVKDONJSA-N	162.232	2.950	30	30	AFEC	
Cc1cc(N=[N+]=[N-])ccc1C#N	88124666	GFVIHTZCBOVQRF-UHFFFAOYSA-N	158.164	2.809	30	30	AFEC	
C#Cc1cccc2ccsc12	88039143	PKUAQDUKODVULU-UHFFFAOYSA-N	158.225	2.883	30	30	AFEC	
C#Cc1ccc(-c2ccccn2)cc1	145758868	ZBCIJCCTSYYNKM-UHFFFAOYSA-N	179.222	2.730	30	30	AFEC	
C=CC(=O)c1ccc(Cl)c(F)c1	236173769	XYPSOXBKBUQQSX-UHFFFAOYSA-N	184.597	2.848	30	30	AFEC	
CC1=CCCC(C)(C)[C@@H]1CC=O	5766952	YJKGMUJSGUUUJU-SNVBAGLBSA-N	166.264	2.958	30	30	AFEC	
C=C[C@@H](C)[C@@H]1CCCCC1=O	39090905	LDXRWNQVMIYPLJ-BDAKNGLRSA-N	152.237	2.568	30	30	AFEC	
C/C(=N\[S@@](=O)C(C)(C)C)C(C)C	79016698	RDYKYUUGTHUYHS-ZJNQMXKESA-N	189.324	2.566	30	30	AFEC	
C=C[C@](C)(O)C[C@H]1C[C@H]2CC[C@H]1C2	102232657	RQHMVOAGVWAULK-YFKTTZPYSA-N	180.291	2.750	30	30	AFEC	
C=C1C[C@]2(C[C@@H]1C)C[C@@H]2C	141111755	POOMWNXUBXZEPQ-GUBZILKMSA-N	136.238	2.999	30	30	AFEC	
C=C[C@](C)(C=O)CC=C(C)C	5158901	FGBSITKWTRVADL-JTQLQIEISA-N	152.237	2.734	30	30	AFEC	
C=CCCC(C)(C)C	2029608	KZJIOVQKSAOPOP-UHFFFAOYSA-N	112.216	2.999	30	30	AFEC	
CC[C@@](C)(S)C(C)C	33608401	PTDKEPLJMRZWRB-SSDOTTSWSA-N	132.272	2.741	30	30	AFEC	
CC1(C)[C@@H]2C[C@@H]1CC=C2CC=O	100497719	BLKPFVWYBFDTPX-VHSXEESVSA-N	164.248	2.568	30	30	AFEC	
CC(C)=CCC/C(C)=N\O	100532761	UUTIAUFCXVFAOM-HJWRWDBZSA-N	141.214	2.583	30	30	AFEC	
CC1(C)CCC(S)CC1	70654443	XCIOVAHUARRXGL-UHFFFAOYSA-N	144.283	2.885	30	30	AFEC	in-vitro
CCCCCCCCC(=O)N1CC1	1623564	NBIRNIFJIBJTTI-UHFFFAOYSA-N	183.295	2.579	30	30	AFEC	
C=C(C)C(=O)OCCCC(C)C	5440879	TZCGFWIYMJNJIO-UHFFFAOYSA-N	170.252	2.542	30	30	AFEC	
C=C[C@H](C)C[C@H](C)C(=O)CC	5818650	BOBHRIZDBFPAKV-IUCAKERBSA-N	154.253	2.814	30	30	AFEC	
Cc1ccc(N=[N+]=[N-])cc1C#N	2265384951	JNERPLFWWSDDIT-UHFFFAOYSA-N	158.164	2.809	30	30	AFEC	
C=C[C@@](C)(O)[C@@H]1[C@H]2C=C[C@@H](C2)C1(C)C	256950443	VNRPVAMHSZBGBD-MEWQQHAOSA-N	192.302	2.772	30	30	AFEC	
C=C(C)c1cccc(N(C)C)c1	66325565	XXTKOTBGONGHJQ-UHFFFAOYSA-N	161.248	2.786	30	30	AFEC	
COc1ccc(N=CC2CC2)cc1	256167226	DHAOKWFNAHQRHN-UHFFFAOYSA-N	175.231	2.808	30	30	AFEC	
C=C[C@H](C)C[C@H](O)CC(C)C	33637440	GXRZVRGDJQMNEL-VHSXEESVSA-N	156.269	2.606	30	30	AFEC	
O=C1C=C[C@@]2(CC1)CCc1ccccc12	256968969	VGZLWLBKDBUFIM-CQSZACIVSA-N	198.265	2.790	30	30	AFEC	
C=C(C)c1ccc(F)c(F)c1	59188455	NVCOWRDAKXVJNX-UHFFFAOYSA-N	154.159	2.998	30	30	AFEC	
C=CCCc1cccc(O)c1	107552340	MMDVHTRHORWDOA-UHFFFAOYSA-N	148.205	2.511	30	30	AFEC	
COCc1ccccc1N=[N+]=[N-]	49511137	YYDIYRVKWRUQAD-UHFFFAOYSA-N	163.180	2.775	30	30	AFEC	in-vitro
CCCCCCCOCC	85508013	UTBWZYCUAYXAKT-UHFFFAOYSA-N	144.258	2.993	30	30	AFEC	biogenic,in-vitro
CC(C)[C@@H]1CC[C@H](C)/C(=C\O)C1=O	135953321	YIQAYHQJSPWHMX-PPLPVMGGSA-N	182.263	2.700	30	30	AFEC	
CC(C)/C=C/C(=O)c1ccoc1	5358286	XEYCZVQIOJGCNL-ONEGZZNKSA-N	164.204	2.675	30	30	AFEC	endogenous,in-man
N#CCc1cccc2ccsc12	118462666	GDRUIDMKFOHABW-UHFFFAOYSA-N	173.240	2.967	30	30	AFEC	
C#C[C@@](C)(O)CC/C=C(\C)CC	5761773	OJXKWJPEGDDDHH-RJCSOLBVSA-N	166.264	2.507	30	30	AFEC	
Cc1c(Cl)cccc1C(=O)CC#N	118000965	OEXCIPBFTUHMQD-UHFFFAOYSA-N	193.633	2.745	30	30	AFEC	
C(=N/C1CC1)\C1CCCCC1	197893040	SFDAYERYEGQKOV-DHZHZOJOSA-N	151.253	2.800	30	30	AFEC	
C=C(CC)C(=O)OCCC(C)C	5767949	GEXMFPBAIYGVEL-UHFFFAOYSA-N	170.252	2.542	30	30	AFEC	
C#C[C@]1(O)CCCC[C@@H]1[C@H](C)CC	31490131	NETONJQRBNZZHO-UTUOFQBUSA-N	180.291	2.587	30	30	AFEC	
Cc1ccc([N+](=O)[O-])cc1N=[N+]=[N-]	32224489	CLNMCDYWJPVGLZ-UHFFFAOYSA-N	178.151	2.845	30	30	AFEC	
N#Cc1ccc(Cl)c2[nH]ccc12	44184818	UUUAYDLVGICAST-UHFFFAOYSA-N	176.606	2.693	30	30	AFEC	in-vitro
C=C[C@](C)(O)[C@H]1[C@H]2CC[C@@H](C2)C1(C)C	256081158	AVXCORVLTFVQGV-ZPFDUUQYSA-N	194.318	2.996	30	30	AFEC	
C=CC#CC(C)(C)c1ccc(O)cc1	5167707	QRCZSLMYYOGMQQ-UHFFFAOYSA-N	186.254	2.859	30	30	AFEC	
C=CC[C@H](C)NCc1ccccc1	75565726	XNFSJJMFFMCCMG-NSHDSACASA-N	175.275	2.741	30	30	AFEC	
C=C(C)CCOCC=C(C)C	5158808	SBKPSGLYGQUMEX-UHFFFAOYSA-N	154.253	2.935	30	30	AFEC	
CC(C)(C)OC#COC(C)(C)C	196213142	PPVDJWLEHWYMCQ-UHFFFAOYSA-N	170.252	2.535	30	30	AFEC	
C=C(CCCC#N)CCCC#N	33506782	KKWHJFKPVHVBSZ-UHFFFAOYSA-N	162.236	2.930	30	30	AFEC	
C=C(C)C(=C)COc1cccnc1	39089925	DMAUVFJMKZARPR-UHFFFAOYSA-N	175.231	2.593	30	30	AFEC	
C=CC[C@@H](O)CCc1ccccc1	21997073	AYQFIGASVMPYQZ-GFCCVEGCSA-N	176.259	2.556	30	30	AFEC	in-vitro
N#Cc1c(S)cccc1Cl	52903043	LEVUFKZOZYIXFZ-UHFFFAOYSA-N	169.636	2.500	30	30	AFEC	in-vitro
N#Cc1ccc(S)cc1Cl	34173801	YPFZXRIMRNJRBE-UHFFFAOYSA-N	169.636	2.500	30	30	AFEC	
C=CCCN1CCc2ccccc2C1	95883610	XSUWDIKWJOLKAQ-UHFFFAOYSA-N	187.286	2.621	30	30	AFEC	
C=C(C)C(Cl)(Cl)Cl	2037628	AIZNASPCDNJRSP-UHFFFAOYSA-N	159.443	2.933	30	30	AFEC	
CCC[S+](CCC)CCC	5369051	OOLZXLYYPCOPQZ-UHFFFAOYSA-N	161.334	2.835	30	30	AFEC	
C=C1CCC(C(C)(C)O)CC1	5439913	SQIFACVGCPWBQZ-UHFFFAOYSA-N	154.253	2.504	30	30	AFEC	endogenous,in-man
CCCCCCCO[C@@H](C)OC	140533233	AIQPZAXWPNDGJM-JTQLQIEISA-N	174.284	2.966	30	30	AFEC	
c1ccc2c(C[C@@H]3CO3)cccc2c1	6118661	SLWOPZBLNKPZCQ-GFCCVEGCSA-N	184.238	2.781	30	30	AFEC	
C[C@@H](C#N)[C@H](O)c1ccc(Cl)cc1	85885208	SCKJAJFJJUEPSL-XVKPBYJWSA-N	195.649	2.533	30	30	AFEC	
CCO[C@H]1CC(=NO)C12CCCCC2	379415690	ZJFCOHCXACPMDW-JTQLQIEISA-N	197.278	2.576	30	30	AFEC	
SC1CCCCCC1	32163309	JRVFLEPKNRTFHN-UHFFFAOYSA-N	130.256	2.639	30	30	AFEC	
C#C/C=C/CCCCC	137649488	MDHBUOMRTGHQPI-FNORWQNLSA-N	122.211	2.756	30	30	AFEC	
C=CCc1ccccc1[C@@H](O)CC	45817351	MWNCBUKHDYNYPK-LBPRGKRZSA-N	176.259	2.859	30	30	AFEC	
[N-]=[N+]=Nc1cnccc1Cl	86248993	AIYBVIVJPIXWTJ-UHFFFAOYSA-N	154.560	2.677	30	30	AFEC	
C=CC[C@H]1C=CCCC1	111332438	RGURBRHZWFDJBM-VIFPVBQESA-N	122.211	2.919	30	30	AFEC	
CC(C)CCC1=CCCC1=O	5373411	BVUSMSOTLWGFKV-UHFFFAOYSA-N	152.237	2.712	30	30	AFEC	
C=C[C@H](C)Nc1ccc(OC)cc1	39089991	YOJHGYKKXPRDBP-VIFPVBQESA-N	177.247	2.682	30	30	AFEC	
CC(C)CCCCCOC[C@@H]1CO1	96328681	AYHLPQOWRMPEKH-LLVKDONJSA-N	186.295	2.618	30	30	AFEC	
C=CC[C@H](CC)N=[N+]=[N-]	98209988	WVPBGFJRFSDWNJ-LURJTMIESA-N	125.175	2.651	30	30	AFEC	
ON=C1CCCC[C@H]1c1ccccn1	254307890	GVMAYKQRHPICEB-VIFPVBQESA-N	190.246	2.569	30	30	AFEC	
C/C(CC(C)C)=N\NC(C)(C)C	5359440	LUFLQNHYECGQNP-PKNBQFBNSA-N	170.300	2.797	30	30	AFEC	
C=C1[C@@H]([Si](C)(C)C)[C@@H]1C	195768050	OQXCGZQZZRBRLV-HTQZYQBOSA-N	140.302	2.901	30	30	AFEC	
C=C1CC(C)(NC(=O)OC(C)(C)C)C1	95836107	PTDZMMQSEGRJNC-UHFFFAOYSA-N	197.278	2.620	30	30	AFEC	
C=C[C@@H](N)c1ccc(OC(C)C)cc1	83982271	JSZZCRVTFAXNFI-GFCCVEGCSA-N	191.274	2.660	30	30	AFEC	
C=C(C)C(=O)OC[C@H]1C[C@H]2CC[C@H]1C2	256081408	LTZJEGMQCRHIKJ-GARJFASQSA-N	194.274	2.542	30	30	AFEC	
CC1=CCC[C@@H]2O[C@]2(C)CC1	111905029	PMKMRZHIBHVJKA-VHSXEESVSA-N	152.237	2.664	30	30	AFEC	
N#CCC1(c2ccccc2)CC1	217064914	ZDCGDVYPXDJWKA-UHFFFAOYSA-N	157.216	2.632	30	30	AFEC	in-vitro
C=CCC1(CO)CCCCC1	59952539	TWIDQZUNEQIBFJ-UHFFFAOYSA-N	154.253	2.505	30	30	AFEC	
SCCCCc1ccccc1	34349082	MCOQSDGXMAKQFG-UHFFFAOYSA-N	166.289	2.939	30	30	AFEC	in-vitro
C[C@@H](C=O)Cc1ccc(Cl)cc1	39643744	CPFWPCFXLZUDJZ-MRVPVSSYSA-N	182.650	2.718	30	30	AFEC	
C#Cc1ccc(Cl)c(C)c1	231383818	WIYTWLWBBAVIKM-UHFFFAOYSA-N	150.608	2.630	30	30	AFEC	
C=CC[C@H](C(=O)OCC)[C@@H]1C=CCC1	38636452	LLGQUDIFQHRDGK-MNOVXSKESA-N	194.274	2.708	30	30	AFEC	
C=CCCC/C=C/C	60218989	RJUCIROUEDJQIB-GQCTYLIASA-N	110.200	2.919	30	30	AFEC	
C=C(C)c1cc(F)cc(F)c1	87283362	XYBHZGCSULPMBN-UHFFFAOYSA-N	154.159	2.998	30	30	AFEC	
C=C1CCCC(C)(C)[C@H]1C(=O)OC	34076039	SMJXJPQSPQXVMU-SECBINFHSA-N	182.263	2.542	30	30	AFEC	
CCC(C)(C)C[C@@]1(C)O[C@@H]1C	38171506	NAXYTJIPVBENDF-PSASIEDQSA-N	156.269	2.990	30	30	AFEC	
N#Cc1ccsc1C(F)(F)F	584880276	VRHXOKAYFCKNLU-UHFFFAOYSA-N	177.150	2.639	30	30	AFEC	in-vitro
CC(C)c1cnc(C(C)C)c(C#N)n1	45814590	HLYUWIBVBNAYTQ-UHFFFAOYSA-N	189.262	2.595	30	30	AFEC	
C=C[C@H](C)[C@H](C)C=C	104526222	BKVALJGAKNDDJJ-OCAPTIKFSA-N	110.200	2.631	30	30	AFEC	
C=C[C@@H](C)[C@H]1CC1(C)C	138913394	HRPHMXVIOTYCKL-HTQZYQBOSA-N	124.227	2.855	30	30	AFEC	
SCC1CCCCCC1	86895326	NERFKYHNPUZUKN-UHFFFAOYSA-N	144.283	2.887	30	30	AFEC	
C[C@]1(C#N)CCCCC1(F)F	261293995	MYBIPUYNMHYDTC-SSDOTTSWSA-N	159.179	2.726	30	30	AFEC	
C=CC(=C)CC[C@@H]1OC1(C)C	5762677	DQGZGGZXMOFHLB-VIFPVBQESA-N	152.237	2.686	30	30	AFEC	
Cc1cc(C)cc([C@@H](C)C#N)c1	84329550	SMOOFCKTFSMXGE-JTQLQIEISA-N	159.232	2.931	30	30	AFEC	
CC/C(C)=C/CC[C@H](C)C=O	33985405	RMPKHUJAYKUKPH-ZKXNXJMVSA-N	154.253	2.958	30	30	AFEC	
N#Cc1ccccc1SC1CC1	148271171	BZRNJICUEGURSO-UHFFFAOYSA-N	175.256	2.813	30	30	AFEC	
C[C@H](C#N)c1ccc(F)cc1F	37245565	LWOGMPFRXKTFFN-ZCFIWIBFSA-N	167.158	2.592	30	30	AFEC	
SCc1ccc(Cl)s1	77261589	MNAVPHKXCHSTIN-UHFFFAOYSA-N	164.682	2.831	30	30	AFEC	
C[C@@H](C#N)c1ccc(F)c(F)c1	37245567	DGTWZZXGXGMKHA-LURJTMIESA-N	167.158	2.592	30	30	AFEC	
N#Cc1cc(Cl)c(Cl)s1	260321802	FCVLUKZSZAPDRC-UHFFFAOYSA-N	178.043	2.927	30	30	AFEC	
C[C@]12C[C@@H]3[C@H]4CC[C@@H](C4)[C@@H]3C[C@@H]1O2	256428024	KSXHZKMRNVQVIE-UQPICLANSA-N	178.275	2.600	30	30	AFEC	
CN(C)c1cccc(N=[N+]=[N-])c1	238316037	UBIZTOZXOBXULL-UHFFFAOYSA-N	162.196	2.694	30	30	AFEC	
C=C[C@@](C)(O)[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C	256081157	AVXCORVLTFVQGV-MEWQQHAOSA-N	194.318	2.996	30	30	AFEC	
CC(C)(C)[C@@H]1C=CC(=O)CC1	34115297	JVUQEKLVFLSSTL-MRVPVSSYSA-N	152.237	2.568	30	30	AFEC	
CCCCCC[C@@H]1C[C@@H]1C=O	39062517	KUARKXUORYRPPP-NXEZZACHSA-N	154.253	2.792	30	30	AFEC	
C=CCCC(C)(C)Cl	146703463	YIKVYDFXAMIGHB-UHFFFAOYSA-N	132.634	2.970	30	30	AFEC	
COc1ccc([N+](=O)[O-])c(N=[N+]=[N-])c1	87667271	UXRRUXBCWBBRST-UHFFFAOYSA-N	194.150	2.545	30	30	AFEC	
C=C(CC(=O)OCC)C(C)(C)C	196229510	SQSAKOFEGASCRS-UHFFFAOYSA-N	170.252	2.542	30	30	AFEC	
CC(C)(C#N)c1ccnc(Cl)c1	261193152	PEEFZNCHDXAWTO-UHFFFAOYSA-N	180.638	2.536	30	30	AFEC	
CC[C@@H](C#N)CC(C)C	84327156	VARJVIPTAAIJST-MRVPVSSYSA-N	125.215	2.582	30	30	AFEC	
C=C(CCO)CCC=C(C)C	14592334	LPYYZHAEKPCIHA-UHFFFAOYSA-N	154.253	2.671	30	30	AFEC	
CCCCCCCCCCNN	60020421	QQEWMMRFXYVLQU-UHFFFAOYSA-N	172.316	2.590	30	30	AFEC	
C#C[C@H]1C=C(C=C)CCC1	95923333	YXEPEKHXXKUCRR-SECBINFHSA-N	132.206	2.532	30	30	AFEC	
C=C(C)COc1ccccc1C#N	19512328	DERBRTIWMTUIMF-UHFFFAOYSA-N	173.215	2.513	30	30	AFEC	
C=C(C)[C@@H]1CC[C@H](C)C[C@H]1OC=O	6037725	PPCFFEDGKDEJFV-GARJFASQSA-N	182.263	2.540	30	30	AFEC	
C=C(C)C(=O)OC1CCC(C)CC1	38614744	IWVNGOKOJNZZKX-UHFFFAOYSA-N	182.263	2.684	30	30	AFEC	
C=C(C)C(=C=C(C)C)C(C)(C)O	32167232	OOYJYXZAXCOHEW-UHFFFAOYSA-N	166.264	2.825	30	30	AFEC	
CC/C(C)=C/CC[C@@H](C)C=O	141955722	RMPKHUJAYKUKPH-OLKPEBQYSA-N	154.253	2.958	30	30	AFEC	
SCc1ccccc1C1CC1	87015960	FQYNOEKHXCNSPX-UHFFFAOYSA-N	164.273	2.994	30	30	AFEC	in-vitro
CC(C)C1=CC[C@H](C)C/C1=N\O	210216071	NKTMRRGTDXWPOK-PNLVODKCSA-N	167.252	2.829	30	30	AFEC	
N#CCC[C@@H]1C[C@H]2CC[C@H]1C2	251337880	PTUWXKPZLMKPRI-BBBLOLIVSA-N	149.237	2.726	30	30	AFEC	
CC1=CC[C@H]([C@@]2(C)CO2)CC1	5767145	PJGRMBOWSWHGDV-VHSXEESVSA-N	152.237	2.522	30	30	AFEC	
C=C(C)c1ccc(C(C)=O)cc1	32188846	WMVUYUVKNFDYAF-UHFFFAOYSA-N	160.216	2.922	30	30	AFEC	
CC(C)(C)c1cccc(OCC#N)c1	37406253	QOHZSIALWYWCAE-UHFFFAOYSA-N	189.258	2.886	30	30	AFEC	
[N-]=[N+]=Nc1cccc(Cl)n1	197205992	NOHMYRWOGZIPHB-UHFFFAOYSA-N	154.560	2.677	30	30	AFEC	
CC1=CC(=O)[C@](C)(C(C)C)CC1	32226885	BBWORFHCQMXICH-NSHDSACASA-N	166.264	2.958	30	30	AFEC	
CC(C)(C)[C@@]12CCCC[C@H]1O2	100034664	YMFPKAVXZRTGRZ-PSASIEDQSA-N	154.253	2.744	30	30	AFEC	
C=C1[C@@H](OC(C)=O)C[C@H]2C[C@H]1C2(C)C	238790431	UDBAGFUFASPUFS-MXWKQRLJSA-N	194.274	2.540	30	30	AFEC	
C=C(C)[C@@H]1CC[C@@H](C)C[C@H]1OC=O	6031101	PPCFFEDGKDEJFV-OUAUKWLOSA-N	182.263	2.540	30	30	AFEC	
C=C(C)C(=O)Nc1c(C)cccc1C	1649075	WPXNHSRXGYBXNL-UHFFFAOYSA-N	189.258	2.818	30	30	AFEC	
CC1=CC[C@H]([C@H](C)C=O)CC1	32152202	UMEJBWOWZDRULR-ZJUUUORDSA-N	152.237	2.568	30	30	AFEC	in-man
N#Cc1ccc2c(ccn2C2CC2)c1	34843305	PNVRXYWRGGJUTM-UHFFFAOYSA-N	182.226	2.848	30	30	AFEC	
CCC1(CC)C=CC(=O)CC1	39235896	ZMNPBXGWZOROKH-UHFFFAOYSA-N	152.237	2.712	30	30	AFEC	in-vitro
N#CCCCC(F)(F)C(F)(F)F	2540399	HMHJMLOBKIRLHB-UHFFFAOYSA-N	187.111	2.878	30	30	AFEC	
CCCOc1ccc(CS)cc1	39212277	MPCDXGHPOBTLQD-UHFFFAOYSA-N	182.288	2.905	30	30	AFEC	
C=C1C[C@@H]1c1ccccc1	2539585	UZXGMTRQCZEMNP-JTQLQIEISA-N	130.190	2.730	30	30	AFEC	
C=CCC(CC=C)N=[N+]=[N-]	147713946	YWPONUXITUHEPF-UHFFFAOYSA-N	137.186	2.818	30	30	AFEC	
C=CC[C@](C)(O)C1CCCCC1	95884023	IJTQPPGROYHQKL-NSHDSACASA-N	168.280	2.894	30	30	AFEC	in-vitro
C#Cc1cc(C)ccc1Cl	201374673	UAZWNHQZCUNRBO-UHFFFAOYSA-N	150.608	2.630	30	30	AFEC	
CC1=CCCC(C)(C)[C@H]1CC=O	5766999	YJKGMUJSGUUUJU-JTQLQIEISA-N	166.264	2.958	30	30	AFEC	
CC#C[C@@H](C)c1ccccc1O	96336961	VJVVVZDRDPZHRH-SECBINFHSA-N	160.216	2.519	30	30	AFEC	
CC[C@H](C)[C@@H](C)[C@@H](C)CC=O	205011526	MYIGAUAIHYNHQT-LPEHRKFASA-N	156.269	2.894	30	30	AFEC	
C=CC[C@@]1(C)CC[C@H]1C(C)=O	39069821	OPPKAHVQJYKJAN-UWVGGRQHSA-N	152.237	2.568	30	30	AFEC	
C=C1C[C@H](C(C)=O)CC1(C)C	39069904	IBSAGTOJNDZQPJ-VIFPVBQESA-N	152.237	2.568	30	30	AFEC	
C[C@H](C=O)[C@@H](C)CC(C)(C)C	6020394	COJYJCJUBHUSDJ-DTWKUNHWSA-N	156.269	2.894	30	30	AFEC	
C=C1C[C@H]2CC[C@@H](C1)C2	111342410	WHZYMMAAJCRPGM-DTORHVGOSA-N	122.211	2.753	30	30	AFEC	
CCCCOc1ccc(C=NO)cc1	252364430	FGQNHITXRKKVHZ-UHFFFAOYSA-N	193.246	2.674	30	30	AFEC	
C=C(CCC)B1OC(C)(C)C(C)(C)O1	584634466	GCYIFXCXTTWRIB-UHFFFAOYSA-N	196.099	2.974	30	30	AFEC	
C#Cc1ccc(C)cc1Br	130597869	UESKTOOBVQXNFQ-UHFFFAOYSA-N	195.059	2.739	30	30	AFEC	
C=C(C)[C@]1(C)CC[C@H](C)CC1=O	32149028	MIZDPYBNDZVDLH-ONGXEEELSA-N	166.264	2.958	30	30	AFEC	
Cc1ccc([C@@H](C)C=O)cc1C	32006092	NDBYYXUPCHLAHB-JTQLQIEISA-N	162.232	2.606	30	30	AFEC	
C[C@@H](C=O)C[C@@H]1C[C@H]2CC[C@H]1C2	256081318	JZAUTFKKORTMPS-VPOLOUISSA-N	166.264	2.648	30	30	AFEC	
C=C[C@H](C)[C@H]1C=CCC[C@@H]1C=O	5734758	FZOJSMSNVKNZQH-HBNTYKKESA-N	164.248	2.590	30	30	AFEC	
C=C(C)[C@@]1(C)CC[C@H](C)CC1=O	32149036	MIZDPYBNDZVDLH-GXSJLCMTSA-N	166.264	2.958	30	30	AFEC	
CCC[C@H](C)/C=C/C(C)=O	44709805	NECROWMNPAXETR-CZEYKFRCSA-N	140.226	2.568	30	30	AFEC	
C=C(C)CCc1cccc(O)c1	21988045	OTKXVYHZHXOALK-UHFFFAOYSA-N	162.232	2.901	30	30	AFEC	
CCC(C)(C)C[C@]1(C)O[C@@H]1C	38171507	NAXYTJIPVBENDF-SCZZXKLOSA-N	156.269	2.990	30	30	AFEC	
CCC#CC[C@@H](C)CC	138873457	LDZYCPWLKDNBLI-VIFPVBQESA-N	124.227	2.836	30	30	AFEC	
CCCCCCCCN(C)N=O	95739823	CCSLOEMFOMJAFM-UHFFFAOYSA-N	172.272	2.960	30	30	AFEC	
CCCC[C@@H]1O[C@H]1CCC	39131981	IKNXPNNMKVOEMV-IUCAKERBSA-N	142.242	2.744	30	30	AFEC	
CC(C)=C1CC[C@@H](C)C/C1=N/O	100080045	FXBOSCKBLTVABQ-OZEWEUHLSA-N	167.252	2.973	30	30	AFEC	
COc1ccc(/C(=N/O)C(C)C)cc1	136539	LBKDMEZJBOEHEE-VAWYXSNFSA-N	193.246	2.530	30	30	AFEC	
CC1=CC(=O)CC[C@@H]1C(C)C	38864715	PICMFKWTWAPKCB-SNVBAGLBSA-N	152.237	2.568	30	30	AFEC	
CC(C)[C@@H]1CC[C@@H](C)C=CC1=O	39104093	FWKMNLBGFBFYCK-ZJUUUORDSA-N	166.264	2.814	30	30	AFEC	
C=C[C@@](C)(O)[C@H]1[C@H]2C=C[C@@H](C2)C1(C)C	111896988	VNRPVAMHSZBGBD-MRBYEJRBSA-N	192.302	2.772	30	30	AFEC	
O=C(C=Cc1ccco1)c1ccoc1	2265233891	LCBLGTQUYDDHNG-UHFFFAOYSA-N	188.182	2.769	30	30	AFEC	
C=CCC1(C(=O)O)CCCCC1	39259280	UDJNPRFNQMRERB-UHFFFAOYSA-N	168.236	2.598	30	30	AFEC	
Cc1ccc([N+](=O)[O-])c(N=[N+]=[N-])c1	87667483	PFYMIFPQSVJJRM-UHFFFAOYSA-N	178.151	2.845	30	30	AFEC	
C=CCC[C@@H](CC(C)C)C(=O)O	86338561	GKIOPTBQHQARRY-VIFPVBQESA-N	170.252	2.700	30	30	AFEC	
C=C[C@H](CCCCCC)OC=O	33608103	BNHJRSKWTCEYEL-SNVBAGLBSA-N	170.252	2.684	30	30	AFEC	
C[C@@]1(C#N)CCCCC1(F)F	261293996	MYBIPUYNMHYDTC-ZETCQYMHSA-N	159.179	2.726	30	30	AFEC	
CC(C)[C@H]1O[C@H]1c1ccccc1	19256587	INKUFZPYBDZMOL-MNOVXSKESA-N	162.232	2.783	30	30	AFEC	
C=CCc1cccc(C(C)=O)c1	35569628	IGYCJNWHRKISOD-UHFFFAOYSA-N	160.216	2.618	30	30	AFEC	
Cc1cccc([N+](=O)[O-])c1N=[N+]=[N-]	32213290	OTQNEHBYBTZSIK-UHFFFAOYSA-N	178.151	2.845	30	30	AFEC	in-vitro
CC(C)/C=N/N(CC(C)C)C(C)C	38823635	ZZVSPXTTZHMNJA-KPKJPENVSA-N	184.327	2.995	30	30	AFEC	
C=C(CC)B1OC(C)(C)C(C)(C)O1	217977010	IXSCPVMCIYQEKY-UHFFFAOYSA-N	182.072	2.584	30	30	AFEC	
N#C[C@H]1CCSc2ccccc21	75565643	BHTXVWDNWFMDQY-MRVPVSSYSA-N	175.256	2.790	30	30	AFEC	in-vitro
N#Cc1cc(-c2ccccc2)ccc1N	33992327	KLVYCVRFSVGOAT-UHFFFAOYSA-N	194.237	2.807	30	30	AFEC	
N#CCc1ccc2c(c1)CCCS2	214579080	IFYTZVLBUYPGTN-UHFFFAOYSA-N	189.283	2.791	30	30	AFEC	
CC1=C[C@H](C)C[C@@H](C#N)C1	6031475	PHYAMLKALRTMOP-IONNQARKSA-N	135.210	2.502	30	30	AFEC	
CC(C)C[C@@H](C#N)c1ccccn1	38634524	GPMCJRHRMGDKEE-JTQLQIEISA-N	174.247	2.735	30	30	AFEC	in-vitro
CCC(=O)C=C(SC)SC	197043732	HIOPXAQWORSBBY-UHFFFAOYSA-N	176.306	2.533	30	30	AFEC	
CCCCC[C@H](C)S	15272295	DAZNOIJJVKASGS-ZETCQYMHSA-N	132.272	2.885	30	30	AFEC	endogenous,in-man
C=CCC(O)(CC=C)c1ccco1	20216364	OYTNUPDNFKZGGB-UHFFFAOYSA-N	178.231	2.619	30	30	AFEC	in-vitro
CC(C)[C@@H]1CC[C@@H](C)/C(=C\O)C1=O	135953284	YIQAYHQJSPWHMX-FABCMWHDSA-N	182.263	2.700	30	30	AFEC	in-vitro
C=CCc1nc2cc(Cl)ccc2[nH]1	95923359	ZRCBMJMQRFPGQT-UHFFFAOYSA-N	192.649	2.945	30	30	AFEC	
C=CCC(C)(C)[C@@H](O)c1cccnc1	15042273	BERLWBNXJMVXAJ-NSHDSACASA-N	191.274	2.717	30	30	AFEC	
COc1ccc(N=[N+]=[N-])c(C)c1	238369425	LQYQLAXVDVPYOA-UHFFFAOYSA-N	163.180	2.945	30	30	AFEC	
C#Cc1cc2ccccc2s1	34615985	ZMOWLXJCKGPFBT-UHFFFAOYSA-N	158.225	2.883	30	30	AFEC	
C=C(C)C[C@@](C)(O)CCC	2508041	LGIOTEKOCNBIKO-VIFPVBQESA-N	142.242	2.504	30	30	AFEC	
C[C@H]1CC(=O)C2=C(C1)OC(C)(C)C=C2	26897669	QGPRNWZHXLFVBS-QMMMGPOBSA-N	192.258	2.605	30	30	AFEC	
C=CCC[C@H](C(=O)O)c1ccccc1	34540029	LXIOHNZHJXHBTO-NSHDSACASA-N	190.242	2.821	30	30	AFEC	in-vitro
[N-]=[N+]=Nc1ccc(Cl)cn1	87667380	UAWAHMOAEOICGY-UHFFFAOYSA-N	154.560	2.677	30	30	AFEC	
C=C[C@@H](C(C)(C)O)[Si](C)(C)C	197992715	OLCDLNXQAZLJAH-QMMMGPOBSA-N	172.344	2.652	30	30	AFEC	
C[C@H](C#N)c1ccc(F)c(F)c1	37245569	DGTWZZXGXGMKHA-ZCFIWIBFSA-N	167.158	2.592	30	30	AFEC	
C[C@@H]1C=C(C(C)(C)C)C(=O)S1	34581409	KBVAGNPWYQOELO-ZCFIWIBFSA-N	170.277	2.621	30	30	AFEC	
C=C1CC[C@H](C=O)C(C)(C)C1	39062307	RTIZIFKKJSWHQQ-SECBINFHSA-N	152.237	2.568	30	30	AFEC	
C/C(=N\O)C(C)(C)Nc1ccccc1	157576	DLXBAXMEDVMTQZ-UKTHLTGXSA-N	192.262	2.727	30	30	AFEC	
C=C[C@@H](CCCCCC)OC=O	33608101	BNHJRSKWTCEYEL-JTQLQIEISA-N	170.252	2.684	30	30	AFEC	
C#CCCC1CCCC1	113362731	OMYWKSZLTXAMIG-UHFFFAOYSA-N	122.211	2.590	30	30	AFEC	
CC(C)C(C)(C)[C@]1(C)O[C@@H]1C	38171510	PVMVAUMLCODUKN-PSASIEDQSA-N	156.269	2.846	30	30	AFEC	
CC(=NO)[C@H]1C[C@H]1c1ccc(F)cc1	382117633	LZZVLKBPGRAIAO-MNOVXSKESA-N	193.221	2.779	30	30	AFEC	
C[C@@H]1CCC[C@H](C#N)CC1	83427416	XCALEBOMHNGYJC-BDAKNGLRSA-N	137.226	2.726	30	30	AFEC	
COc1ccccc1[C@H](C)S	20476622	ASQWTYWCNJJRAW-ZETCQYMHSA-N	168.261	2.686	30	30	AFEC	in-vitro
CC(C)(C)c1cnc(CC#N)s1	216655730	LRIRHKNGJZWWLC-UHFFFAOYSA-N	180.276	2.507	30	30	AFEC	in-vitro
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1C=O	31350577	AUABNXZOGNPUSY-GMTAPVOTSA-N	168.280	2.894	30	30	AFEC	
CCCCCCCO[C@H](C)OC	140533407	AIQPZAXWPNDGJM-SNVBAGLBSA-N	174.284	2.966	30	30	AFEC	
C=CCC(C)(C)CN(Cl)C(C)=O	39126131	SGTVPIMXSRNRFO-UHFFFAOYSA-N	189.686	2.591	30	30	AFEC	
C[C@@H]1CC(=O)C2=C(C1)OC(C)(C)C=C2	26897666	QGPRNWZHXLFVBS-MRVPVSSYSA-N	192.258	2.605	30	30	AFEC	
C/C(Cc1ccc(Cl)cc1)=N\O	100090925	YVVQXFWTRCZDQE-YRNVUSSQSA-N	183.638	2.733	30	30	AFEC	
[N-]=[N+]=Nc1cccc2n[nH]cc12	2265384775	WRTINMGQJXEDSC-UHFFFAOYSA-N	159.152	2.505	30	30	AFEC	
C[C@H](C=O)[C@H](C)CC(C)(C)C	6036135	COJYJCJUBHUSDJ-RKDXNWHRSA-N	156.269	2.894	30	30	AFEC	
C[C@H]1[C@@H](C=O)C[C@H]2C[C@H]1C2(C)C	238809545	VUNCLQCPKWLBRY-QCLAVDOMSA-N	166.264	2.504	30	30	AFEC	
N#CC1(CN=[N+]=[N-])CCCCC1	307410514	JIUPFNUUADBECZ-UHFFFAOYSA-N	164.212	2.771	30	30	AFEC	in-vitro
Cc1ccc(CS)cc1C	49668740	ZELNMWPKGYYFIQ-UHFFFAOYSA-N	152.262	2.733	30	30	AFEC	in-vitro
C#CC(=O)c1cccc(C(F)(F)F)c1	83943729	ZFQCAYPLSLNDKS-UHFFFAOYSA-N	198.143	2.521	30	30	AFEC	in-vitro
C#C[C@@H]1C=C(C=C)CCC1	95923334	YXEPEKHXXKUCRR-VIFPVBQESA-N	132.206	2.532	30	30	AFEC	
CC(C)C1=C/C(=N/O)[C@@H](C)CC1	100267232	JDRUHJWYXNXTIN-IZXMIOPHSA-N	167.252	2.829	30	30	AFEC	
CC1(C)CCC2(CC1)C[C@H]2C=O	258474830	ISAOCOLNWXYXMU-VIFPVBQESA-N	166.264	2.792	30	30	AFEC	
C#CC[C@]1(C)C(=O)C=Cc2ccccc21	32158140	CIDUYMJGEWOTMU-AWEZNQCLSA-N	196.249	2.564	30	30	AFEC	
C#C[C@@H]1CCCC(C)(C)C1	116065951	UHYAGWCHTOTKJS-SECBINFHSA-N	136.238	2.836	30	30	AFEC	
CCCCCCCN(C)N=O	43427276	REAKWIQVJUHNOX-UHFFFAOYSA-N	158.245	2.570	30	30	AFEC	
C=C(C)C(=O)OC[C@@H]1C[C@H]2CC[C@H]1C2	256081407	LTZJEGMQCRHIKJ-DCAQKATOSA-N	194.274	2.542	30	30	AFEC	
C#C[C@@](C)(O)CCC(C)=C(C)C	5158130	UOQFIGQMCWDDKX-LLVKDONJSA-N	166.264	2.507	30	30	AFEC	
N#CCCCCOc1ccccc1	2145596	VGTBEYRZXSEIMZ-UHFFFAOYSA-N	175.231	2.759	30	30	AFEC	
CC(=O)/C=C/[C@H](C)c1ccccc1	6019946	ALFALFNFEGCXJO-DDXVTDLHSA-N	174.243	2.935	30	30	AFEC	
C=CC[C@H](C(=O)OCC)[C@H]1C=CCC1	38636448	LLGQUDIFQHRDGK-QWRGUYRKSA-N	194.274	2.708	30	30	AFEC	
C=CC(=O)c1c(F)cccc1Cl	107711215	CALBQFHYIUARAE-UHFFFAOYSA-N	184.597	2.848	30	30	AFEC	
C#Cc1c(F)ccc(F)c1Cl	606252272	OGUIVJNJOOFDCE-UHFFFAOYSA-N	172.561	2.600	30	30	AFEC	
COc1ccccc1/C(C)=C\C(C)=O	38609461	HFOIGEQWKQUTEW-HJWRWDBZSA-N	190.242	2.688	30	30	AFEC	
CC(=O)C1=CCCCCCC1	39069846	OTTUWUUZYZNZJD-UHFFFAOYSA-N	152.237	2.856	30	30	AFEC	
N#C[C@@H]1CC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]21	256080731	IUOQVUZRLHVXPM-AJBSGBCOSA-N	161.248	2.582	30	30	AFEC	
CCC[C@@H]1C=CC2=C(CCCC2=O)O1	26897642	XAHMZLCWLWMPGH-SECBINFHSA-N	192.258	2.749	30	30	AFEC	
ON=C1CCCC[C@@H]1c1ccccn1	254307885	GVMAYKQRHPICEB-SECBINFHSA-N	190.246	2.569	30	30	AFEC	
C=CC[C@@](C)(O)C1CCCCC1	95884022	IJTQPPGROYHQKL-LLVKDONJSA-N	168.280	2.894	30	30	AFEC	in-vitro
N#CCC[C@H]1C[C@H]2CC[C@H]1C2	118207729	PTUWXKPZLMKPRI-UTLUCORTSA-N	149.237	2.726	30	30	AFEC	
C=C(C)C[C@H](N)Cc1ccccc1	1731199	GGFBBNNMPZFSHF-LBPRGKRZSA-N	175.275	2.523	30	30	AFEC	
SCc1coc(-c2ccccc2)n1	95829248	VKAXJSNCTPVCJV-UHFFFAOYSA-N	191.255	2.771	30	30	AFEC	
N#Cc1ccc(C(F)(F)F)s1	83272604	AMQFMQSJBQPVCM-UHFFFAOYSA-N	177.150	2.639	30	30	AFEC	
C=C1C[C@@]2(C[C@@H]2C)C[C@H]1C	141111572	POOMWNXUBXZEPQ-UTLUCORTSA-N	136.238	2.999	30	30	AFEC	
CC(C)Cc1ccccc1C#N	34539188	ZEQDWUSZTQOXGL-UHFFFAOYSA-N	159.232	2.757	30	30	AFEC	
C#Cc1ccc(OC)c2ccccc12	39207575	NOIHRCZGOXUPAB-UHFFFAOYSA-N	182.222	2.830	30	30	AFEC	
C#Cc1ccc(C(F)F)cc1	101243978	KXMKUCOESGHSOO-UHFFFAOYSA-N	152.143	2.606	30	30	AFEC	
C=C[C@@H](C)[C@H](C)C=C	104526228	BKVALJGAKNDDJJ-HTQZYQBOSA-N	110.200	2.631	30	30	AFEC	
C=CC[C@]1(O)C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	250528452	RFMGDEQGIOAYPI-FHUSYTEZSA-N	192.302	2.750	30	30	AFEC	
C=C(Cl)C(C)(C)C	1757846	MVMWZSSWTKRGLB-UHFFFAOYSA-N	118.607	2.785	30	30	AFEC	in-vitro
Cc1ccc(Cl)c(/C=N/O)c1F	114043563	POMVNDJNHPDSPO-NYYWCZLTSA-N	187.601	2.596	30	30	AFEC	
Cc1c(C#N)sc2ccc(N)cc12	260576012	QEGSHEYIWYUWCI-UHFFFAOYSA-N	188.255	2.664	30	30	AFEC	
CC[C@H](C)c1ccc(O)c(C=NO)c1	254407734	QQJYDMQRLRLPKP-QMMMGPOBSA-N	193.246	2.714	30	30	AFEC	
C=CCCC[C@H](C)C(C)=O	34426678	GYNMERYDVPDNCJ-QMMMGPOBSA-N	140.226	2.568	30	30	AFEC	in-vitro
Cc1cccc(CS)c1C	60029691	RIHIPADTYXGICZ-UHFFFAOYSA-N	152.262	2.733	30	30	AFEC	
C=C(/C(C)=N/O)c1ccccc1	136625	DKQQHRYNSJOWIH-PKNBQFBNSA-N	161.204	2.550	30	30	AFEC	
Cc1cc([N+](=O)[O-])ccc1N=[N+]=[N-]	39235701	DVSWAJXDQPJJLT-UHFFFAOYSA-N	178.151	2.845	30	30	AFEC	
C=CCCCC(=O)Cc1ccccn1	70593464	DEZSSMYSMHMOAI-UHFFFAOYSA-N	189.258	2.550	30	30	AFEC	
Cc1cccc(N=[N+]=[N-])c1[N+](=O)[O-]	229213879	QLKMTNALORNNNU-UHFFFAOYSA-N	178.151	2.845	30	30	AFEC	
CC1=CC(=O)CC[C@H]1C(C)C	34621727	PICMFKWTWAPKCB-JTQLQIEISA-N	152.237	2.568	30	30	AFEC	
N#CCc1cc2cc(O)ccc2s1	214562401	XNAOEHYVGXCOJF-UHFFFAOYSA-N	189.239	2.673	30	30	AFEC	
CC(C)CCCCCOC[C@H]1CO1	96328682	AYHLPQOWRMPEKH-NSHDSACASA-N	186.295	2.618	30	30	AFEC	
[N-]=[N+]=Nc1ccc(Cl)cc1O	139409575	XCUNGNGSVXZPIG-UHFFFAOYSA-N	169.571	2.987	30	30	AFEC	
C=C(C)CCC[C@@H](C)OC(C)=O	6036300	BJZUDLDYGABDLT-SECBINFHSA-N	170.252	2.684	30	30	AFEC	
C/C=C/C=N/c1ccc(OC)cc1	39017635	SHNIHOHCFPFIQH-GMHKHPCXSA-N	175.231	2.974	30	30	AFEC	
C=C[C@H](C)[C@@H](C)C=C	104526220	BKVALJGAKNDDJJ-YUMQZZPRSA-N	110.200	2.631	30	30	AFEC	
C=C[C@@H](CCC)NC(=O)OC(C)(C)C	34534819	FTTANWBTDLVFOG-VIFPVBQESA-N	199.294	2.866	30	30	AFEC	
C=C1[C@@H](C)c2ccccc2N1C	111889303	XYKUJMLDHFKSIA-MRVPVSSYSA-N	159.232	2.754	30	30	AFEC	
N#CC1(c2ccncc2)CCCCC1	87613335	NJVILSGXISBONZ-UHFFFAOYSA-N	186.258	2.807	30	30	AFEC	in-vitro
CC1=CCC[C@@H]2O[C@@]2(C)CC1	38648172	PMKMRZHIBHVJKA-UWVGGRQHSA-N	152.237	2.664	30	30	AFEC	
CCCCCC[C@H]1C[C@H]1C=O	39062586	KUARKXUORYRPPP-UWVGGRQHSA-N	154.253	2.792	30	30	AFEC	
C=C(CCCC)CC(C)=O	39069022	UKZKMRGYMWHKOD-UHFFFAOYSA-N	140.226	2.712	30	30	AFEC	
C[C@@H](C#N)c1ccc(F)cc1F	37245563	LWOGMPFRXKTFFN-LURJTMIESA-N	167.158	2.592	30	30	AFEC	
CC(=O)/C=C1\Nc2ccccc2S1	95921984	SQKFCVYQRIARBB-UXBLZVDNSA-N	191.255	2.635	30	30	AFEC	
C=C[C@](C)(O)[C@@H]1[C@H]2CC[C@@H](C2)C1(C)C	256081156	AVXCORVLTFVQGV-KQXIARHKSA-N	194.318	2.996	30	30	AFEC	
C=C(Cl)C(C)(Cl)Cl	90476502	JGSZFBMMNJLGNP-UHFFFAOYSA-N	159.443	2.933	30	30	AFEC	
CC(C)(C#N)c1cccc(Cl)n1	95642621	JENBYRMEJUIFGQ-UHFFFAOYSA-N	180.638	2.536	30	30	AFEC	
c1ccc2c(C[C@H]3CO3)cccc2c1	6118669	SLWOPZBLNKPZCQ-LBPRGKRZSA-N	184.238	2.781	30	30	AFEC	
C/C=C(C(\C)=N\O)/c1ccccc1	12367605	KHJVFWLAELGGJA-NLQSNWAZSA-N	175.231	2.940	30	30	AFEC	
CCC(C)(C)C[C@]1(C)O[C@H]1C	38171505	NAXYTJIPVBENDF-WPRPVWTQSA-N	156.269	2.990	30	30	AFEC	
CC(C)c1ccc(C=NO)cc1	252370078	NVKXBDITZDURNJ-UHFFFAOYSA-N	163.220	2.618	30	30	AFEC	
C=C(C)[C@@H]1CC=C[C@H](OC(=O)CC)C1	96341955	SVZZHKOCCFOVSY-MNOVXSKESA-N	194.274	2.851	30	30	AFEC	
CC(C)C(C)(C)CS	144698520	DUVYZWGTAFMZBI-UHFFFAOYSA-N	132.272	2.598	30	30	AFEC	
C=CCCN(C(C)=O)c1ccccc1	38220779	GDMMAYAMMIWZMC-UHFFFAOYSA-N	189.258	2.616	30	30	AFEC	
C=CCc1c(C(=O)CC)ccnc1F	2524932	FZHGHKQBAKWOHM-UHFFFAOYSA-N	193.221	2.542	30	30	AFEC	
CC1=C[C@H](C)[C@H](C#N)CC1	6037294	NJHNAANHFUISPQ-IUCAKERBSA-N	135.210	2.502	30	30	AFEC	
N#CC(=S)Nc1ccc(Cl)cc1	196451316	GBSUQWLSTWJQCM-UHFFFAOYSA-N	196.662	2.603	30	30	AFEC	
C=CC[C@]1(C)CC[C@@H]1C(C)=O	39069820	OPPKAHVQJYKJAN-NXEZZACHSA-N	152.237	2.568	30	30	AFEC	
C=C1CCC([C@H](C)C=O)CC1	38643867	JNRATHVXQNNAQX-SECBINFHSA-N	152.237	2.568	30	30	AFEC	
CC(C)=NC1CCCCC1	39224659	VMRJRAGKPXMWOZ-UHFFFAOYSA-N	139.242	2.800	30	30	AFEC	
C=C[C@](C)(CC=C(C)C)C(=O)OC	5158862	XMOTZXPRFDJZPA-LLVKDONJSA-N	182.263	2.708	30	30	AFEC	
CC(C)c1nc(C=O)c(N=[N+]=[N-])o1	39138969	GQEKBZJQSCIUIO-UHFFFAOYSA-N	180.167	2.552	30	30	AFEC	
CC(C)=CCCC(C)(C)C=O	5158672	IHUYETNQLCGWSV-UHFFFAOYSA-N	154.253	2.958	30	30	AFEC	
Fc1cc(CS)ccc1Cl	86895252	ALLSRRLHVQYAPS-UHFFFAOYSA-N	176.643	2.909	30	30	AFEC	
N#Cc1ccc(Cl)c2ncccc12	307178683	KTHBXIUNNDAPBZ-UHFFFAOYSA-N	188.617	2.760	30	30	AFEC	
CCCCCC#CCCCCO	196280272	WWNKGMMSKDYTON-UHFFFAOYSA-N	168.280	2.733	30	30	AFEC	
C=CC[C@@]1(C)CC[C@@H]1C(C)=O	39069822	OPPKAHVQJYKJAN-ZJUUUORDSA-N	152.237	2.568	30	30	AFEC	
C=CCCc1ccc(C=O)cc1	45793336	TUXSJJDWEGILLX-UHFFFAOYSA-N	160.216	2.618	30	30	AFEC	
C=C[C@H](C)[C@@H]1CC1(C)C	138913073	HRPHMXVIOTYCKL-YUMQZZPRSA-N	124.227	2.855	30	30	AFEC	
SCc1cccc(C2CC2)c1	87014483	BYJZLNWOTVKQRF-UHFFFAOYSA-N	164.273	2.994	30	30	AFEC	
C[C@@H](C=O)C[C@H]1C[C@H]2CC[C@H]1C2	256081317	JZAUTFKKORTMPS-RCWTZXSCSA-N	166.264	2.648	30	30	AFEC	
CC(C)(C)C1CCC(OCC=O)CC1	38636929	ZTWFAACNANZDRH-UHFFFAOYSA-N	198.306	2.807	30	30	AFEC	
C=C[C@@H](C)C[C@H](C)C(=O)CC	5818655	BOBHRIZDBFPAKV-BDAKNGLRSA-N	154.253	2.814	30	30	AFEC	
COCc1cccc(N=[N+]=[N-])c1	49511135	AGIMLCPRFQXGIB-UHFFFAOYSA-N	163.180	2.775	30	30	AFEC	in-vitro
C=C[C@H](C)CC[C@H](O)C(=C)C	6036452	TYASLDPXCAROPT-UWVGGRQHSA-N	154.253	2.526	30	30	AFEC	
C[C@@H]1C[C@H]2CCCCC2=CC1=O	6031543	XOJADZURPUVMRO-RKDXNWHRSA-N	164.248	2.712	30	30	AFEC	
COC1(C#N)CCCCCCC1	39089649	LETSZVSINMWWJB-UHFFFAOYSA-N	167.252	2.639	30	30	AFEC	
C=C[C@@](C)(c1ccccc1)[C@@H](C)C=O	199493262	YDYNMTASSRDILL-WCQYABFASA-N	188.270	2.965	30	30	AFEC	
C=CC(=O)[C@H](CC)C(=O)CCCC	217038028	WWTKNXBWVSHWPC-VIFPVBQESA-N	182.263	2.527	30	30	AFEC	
CC(C)CC[C@@H](C)S	20476619	NLMTWSIPPXEZJG-SSDOTTSWSA-N	132.272	2.741	30	30	AFEC	
C=C[C@@H]1C[C@@H]2C=C[C@H]1CC2	96328009	OVAIKAHGQOHGBD-BBBLOLIVSA-N	134.222	2.775	30	30	AFEC	
C#Cc1ccc(C)cc1Cl	62605400	UJQYQXVYEKPINY-UHFFFAOYSA-N	150.608	2.630	30	30	AFEC	
C=C(C)C[C@H](C)C[C@H](C)C(=O)O	148976530	ANUDYLJBQHYVFF-IUCAKERBSA-N	170.252	2.700	30	30	AFEC	
C=CC[C@@H](F)C(=O)CCCC	39125462	JTOZWTVJEWFOPI-MRVPVSSYSA-N	158.216	2.660	30	30	AFEC	
C=C[C@@H](CC)CCC	77989663	OLGHJTHQWQKJQQ-QMMMGPOBSA-N	112.216	2.999	30	30	AFEC	
CCCCCC/C=C\CCO	59724843	MTIJDFJGPCJFKE-FPLPWBNLSA-N	156.269	2.895	30	30	AFEC	endogenous,in-man
C=C[C@@](C)(O)C[C@@H]1C[C@H]2CC[C@H]1C2	102232652	RQHMVOAGVWAULK-FIQHERPVSA-N	180.291	2.750	30	30	AFEC	
C#CCCN1CCC[C@](C)(CC)C1	307747817	ZYMNSAIFGODRKG-LBPRGKRZSA-N	179.307	2.522	30	30	AFEC	
C[C@H](C#N)[C@H](O)c1ccc(Cl)cc1	85885210	SCKJAJFJJUEPSL-XCBNKYQSSA-N	195.649	2.533	30	30	AFEC	
C[C@H](C=O)Cc1ccc(Cl)cc1	39643743	CPFWPCFXLZUDJZ-QMMMGPOBSA-N	182.650	2.718	30	30	AFEC	
CC(C)Oc1ccc(CS)cc1	77270096	SOKJKYUVKAESIK-UHFFFAOYSA-N	182.288	2.904	30	30	AFEC	
C=CC[C@@]1(OC)CC=CCC1	39090925	RPYKOEOXNAFAPR-SNVBAGLBSA-N	152.237	2.688	30	30	AFEC	
C#Cc1cc(C)cc(Cl)c1	217622634	INDQZEIYCZKAMG-UHFFFAOYSA-N	150.608	2.630	30	30	AFEC	
C=C[C@@](C)(CO)CC=C(C)C	32215311	JTJTYGUNUFOHNA-SNVBAGLBSA-N	154.253	2.527	30	30	AFEC	
C=C(C)c1ccc(O)c(F)c1F	39127965	USYNLVPAHQNZMT-UHFFFAOYSA-N	170.158	2.704	30	30	AFEC	
CC[C@@H](C)/C(=N\O)c1ccccc1	100243163	ZWXGJRIWYWRUFF-JFJDQEMCSA-N	177.247	2.911	30	30	AFEC	
CC1=C[C@@H](C)[C@H](C#N)CC1	6030571	NJHNAANHFUISPQ-BDAKNGLRSA-N	135.210	2.502	30	30	AFEC	
CC(C)(C#N)c1c[nH]c2ccccc12	59572655	CIPHSCQFFHSUGX-UHFFFAOYSA-N	184.242	2.969	30	30	AFEC	
CC1=CC[C@@H]([C@@H](C)C=O)CC1	32152207	UMEJBWOWZDRULR-VHSXEESVSA-N	152.237	2.568	30	30	AFEC	in-man
CCC(CC)CCS	202225844	AYAYLPDFWAIILC-UHFFFAOYSA-N	132.272	2.743	30	30	AFEC	
C=CC[C@]1(O)C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	250528449	RFMGDEQGIOAYPI-BNDIWNMDSA-N	192.302	2.750	30	30	AFEC	
C=CC[C@@H]1C[C@H]2C=C[C@H]1C2	113202042	UAKPCRIFCXQISY-BBBLOLIVSA-N	134.222	2.775	30	30	AFEC	
C=C[C@@](C)(CC=O)CCCC(C)(C)O	22005342	RMSSTDDQDYGBHH-GFCCVEGCSA-N	198.306	2.709	30	30	AFEC	
C=C[C@@](C)(O)[C@H]1[C@H]2CC[C@@H](C2)C1(C)C	111897587	AVXCORVLTFVQGV-MRBYEJRBSA-N	194.318	2.996	30	30	AFEC	
CC(C)Cc1ccc(C#N)c(Cl)n1	39239478	DLWNSWQKGJZWIP-UHFFFAOYSA-N	194.665	2.805	30	30	AFEC	
C=C(Cl)CCC(=O)OC(C)(C)C	96342020	CHNRTMZCVRERPL-UHFFFAOYSA-N	190.670	2.861	30	30	AFEC	
CC(C)[C@H]1CC[C@H](C)/C(=C\O)C1=O	108162152	YIQAYHQJSPWHMX-BQRMELFQSA-N	182.263	2.700	30	30	AFEC	
C#CCCCCCCF	2040632	ZNVKRVWGRGBKGK-UHFFFAOYSA-N	128.190	2.540	30	30	AFEC	
[N-]=[N+]=Nc1ccc2cn[nH]c2c1	89197294	CXCLSRHPGZIRJB-UHFFFAOYSA-N	159.152	2.505	30	30	AFEC	
CC1(C)CCNc2ccc(C#N)cc21	221284315	CBQNGYUHZWPBQE-UHFFFAOYSA-N	186.258	2.651	30	30	AFEC	in-vitro
C=C(C(C)C)C(C)C	2564163	GIBPFTYFAOOKOV-UHFFFAOYSA-N	112.216	2.855	30	30	AFEC	
C=C[C@H](C)C[C@@H](C)C(=O)CC	5818701	BOBHRIZDBFPAKV-DTWKUNHWSA-N	154.253	2.814	30	30	AFEC	
C=C[C@@H](C)C[C@@H](O)CC(C)C	33637442	GXRZVRGDJQMNEL-ZJUUUORDSA-N	156.269	2.606	30	30	AFEC	
FC1(F)CCCC[C@@H]1CS	307242593	SCBLWKKNAPOIBI-ZCFIWIBFSA-N	166.236	2.742	30	30	AFEC	
N#CCCCCc1cccs1	82522692	BZSMFZOCOMELQS-UHFFFAOYSA-N	165.261	2.984	30	30	AFEC	
N#Cc1csc(Cl)c1Cl	83255590	GLUMTSGBCKJDHN-UHFFFAOYSA-N	178.043	2.927	30	30	AFEC	in-vitro
C#Cc1ccc(Cl)c(C(C)=O)c1	2265385006	PCELPPBISCIFSD-UHFFFAOYSA-N	178.618	2.524	30	30	AFEC	
C[C@H]1C=C(C(C)(C)C)C(=O)S1	34581410	KBVAGNPWYQOELO-LURJTMIESA-N	170.277	2.621	30	30	AFEC	
COc1ccc2cc(CC#N)ccc2c1	22062330	NLQWCQWHTQUUNU-UHFFFAOYSA-N	197.237	2.914	30	30	AFEC	in-vitro
CC1(C)CCC2(CC1)C[C@@H]2C=O	258474828	ISAOCOLNWXYXMU-SECBINFHSA-N	166.264	2.792	30	30	AFEC	
C#Cc1ccc(Br)cc1C	117807835	QYKVJHHRTZBACO-UHFFFAOYSA-N	195.059	2.739	30	30	AFEC	
Cc1cc(C)c(CC#N)c(C)c1CC#N	34480746	MUYZQKWYTIHYFR-UHFFFAOYSA-N	198.269	2.744	30	30	AFEC	
CC(C)=NCCc1ccccc1	32218372	NOODETHOLPRZFC-UHFFFAOYSA-N	161.248	2.710	30	30	AFEC	
N#CC[C@@H]1CCc2ccc3c(c21)CCO3	95080000	WPIVLYZNFICYFP-JTQLQIEISA-N	199.253	2.565	30	30	AFEC	
C=C(C)/C(C)=C/C	2528317	PCCCQOGUVCNYOI-FNORWQNLSA-N	96.173	2.529	30	30	AFEC	
C=Cc1ccc(C#N)cc1OC(C)C	39090283	XIFGSEZIDFTHMR-UHFFFAOYSA-N	187.242	2.988	30	30	AFEC	
C=CCCCc1ccc(C(=O)O)cc1	149558104	BVICKEGWUPLISP-UHFFFAOYSA-N	190.242	2.894	30	30	AFEC	
CC(C)CC1=C[C@@H](C)CC1=O	238132214	QZDHPWGZBZIYOT-MRVPVSSYSA-N	152.237	2.568	30	30	AFEC	
C#CCCN1CCC(CC)(CC)C1	87257780	NTLRRISUPSTBCM-UHFFFAOYSA-N	179.307	2.522	30	30	AFEC	
CCO[C@@H]1CC(=NO)C12CCCCC2	379415691	ZJFCOHCXACPMDW-SNVBAGLBSA-N	197.278	2.576	30	30	AFEC	
C=CCN(C(C)=O)c1ccccc1C	45820219	CCCXFTVNVKJVIE-UHFFFAOYSA-N	189.258	2.534	30	30	AFEC	
C=C(C[C@@H](C)CC)C(C)=O	39069070	ZEPJCMZHBLODIA-ZETCQYMHSA-N	140.226	2.568	30	30	AFEC	
CC(=NO)[C@@H]1C[C@H]1c1ccc(F)cc1	382117635	LZZVLKBPGRAIAO-QWRGUYRKSA-N	193.221	2.779	30	30	AFEC	
CC1=CC[C@H]([C@@H](C)C=O)CC1	32152198	UMEJBWOWZDRULR-UWVGGRQHSA-N	152.237	2.568	30	30	AFEC	in-man
C=C[C@H](C)CCCC(C)(C)OC=O	6036343	ONXALCWZXZZQSG-JTQLQIEISA-N	184.279	2.930	30	30	AFEC	
CC(C)[C@H]1C[C@H]2CC[C@H]1[C@H](C=O)C2	256081264	HKKOMSBKTRIPJO-FIQHERPVSA-N	180.291	2.894	30	30	AFEC	
C=C[C@@H](C)CC(=C)C	139925521	AOROGCCGDATQAN-MRVPVSSYSA-N	110.200	2.775	30	30	AFEC	
Cc1cccc([C@@H](C)C#N)c1	41046987	RMGYNPBCMHKZCJ-VIFPVBQESA-N	145.205	2.622	30	30	AFEC	
CC(=O)c1cccc(N=[N+]=[N-])c1	38879974	HANPLRJJHYSJSF-UHFFFAOYSA-N	161.164	2.831	30	30	AFEC	in-vitro
C=CCc1ccccc1[C@H](O)CC	45817353	MWNCBUKHDYNYPK-GFCCVEGCSA-N	176.259	2.859	30	30	AFEC	
COc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]	148835999	DJJJDYDOUORWBN-UHFFFAOYSA-N	194.150	2.545	30	30	AFEC	
C[C@H](C=O)C[C@@H]1C[C@H]2CC[C@H]1C2	256081319	JZAUTFKKORTMPS-XWLWVQCSSA-N	166.264	2.648	30	30	AFEC	
C#CC[C@@H](C)c1ccccc1	75421462	AUIWPPHOKHFQMB-SNVBAGLBSA-N	144.217	2.813	30	30	AFEC	
CCCC[C@@H]1O[C@@H]1CCC	39131984	IKNXPNNMKVOEMV-BDAKNGLRSA-N	142.242	2.744	30	30	AFEC	
N#Cc1c[nH]cc1-c1ccc(F)cc1	95935449	HILPJSPEOAJERF-UHFFFAOYSA-N	186.189	2.692	30	30	AFEC	
CC(=NO)c1c(C)cc(C)cc1C	388480515	UIVGQGKUFWHBFI-UHFFFAOYSA-N	177.247	2.810	30	30	AFEC	
C=C[C@](C)(CC=C(C)C)[C@@H](C)O	33608558	VLWIAHOZUQCLJS-GHMZBOCLSA-N	168.280	2.916	30	30	AFEC	
C=CC[C@]1(C)CC[C@H]1C(C)=O	39069819	OPPKAHVQJYKJAN-VHSXEESVSA-N	152.237	2.568	30	30	AFEC	
CCC[C@@H](C)/C=C/C(C)=O	44709803	NECROWMNPAXETR-HYDMIIDASA-N	140.226	2.568	30	30	AFEC	
CC#CC#C/C=C1\C=CC2(CCCC2)O1	39112667	LTESEBQRUWTPQT-MDWZMJQESA-N	198.265	2.796	30	30	AFEC	
CC1=CC[C@@H]([C@H](C)C=O)CC1	32152212	UMEJBWOWZDRULR-NXEZZACHSA-N	152.237	2.568	30	30	AFEC	in-man
C[C@@H]1CCC[C@@H](C#N)CC1	83427418	XCALEBOMHNGYJC-RKDXNWHRSA-N	137.226	2.726	30	30	AFEC	
CCCCCCCSc1ncn[nH]1	95725655	HYYBYDAYENEBIE-UHFFFAOYSA-N	199.323	2.867	30	30	AFEC	
C#C[C@]1(O)CCCC[C@@H]1[C@@H](C)CC	31490133	NETONJQRBNZZHO-TUAOUCFPSA-N	180.291	2.587	30	30	AFEC	
CC1=CCC[C@H]2O[C@@]2(C)CC1	38648168	PMKMRZHIBHVJKA-ZJUUUORDSA-N	152.237	2.664	30	30	AFEC	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1C=O	31350574	AUABNXZOGNPUSY-MXWKQRLJSA-N	168.280	2.894	30	30	AFEC	
[N-]=[N+]=Nc1ccc2c(c1)CCO2	2265378592	FHTWXOVQMNNYRE-UHFFFAOYSA-N	161.164	2.563	30	30	AFEC	
C[C@H]1CCC[C@H](C#N)CC1	83427417	XCALEBOMHNGYJC-IUCAKERBSA-N	137.226	2.726	30	30	AFEC	
CC(C)C1=CC=C(/C=N/O)CC1	223456211	SKLFGGOMVBCSRJ-YRNVUSSQSA-N	165.236	2.749	30	30	AFEC	
C=C[C@H]1OC1(C(C)C)C(C)C	39103254	NGQOUDCWCTWXCI-SECBINFHSA-N	154.253	2.622	30	30	AFEC	
CC(C)C(C)(C)[C@@]1(C)O[C@H]1C	38171509	PVMVAUMLCODUKN-WPRPVWTQSA-N	156.269	2.846	30	30	AFEC	
C=C(CO)[C@@H](C)CCCC(C)C	33637384	GQDKFEMTTWAVMQ-JTQLQIEISA-N	170.296	2.997	30	30	AFEC	
N#CC1CCC(C(F)(F)F)CC1	82862571	RQPXHDMPBNDCIC-UHFFFAOYSA-N	177.169	2.879	30	30	AFEC	
N#CCc1cc2cc(F)ccc2o1	95626847	UQRXVVHOLFQAQE-UHFFFAOYSA-N	175.162	2.638	30	30	AFEC	
N#CCCCc1c(F)cccc1F	84931540	ZGYOXFFRLYVGFO-UHFFFAOYSA-N	181.185	2.811	30	30	AFEC	
CS[C@@H](C)/C(=N/O)c1ccccc1	173611	VFIQXMWAJDVKDL-IZXMIOPHSA-N	195.287	2.616	30	30	AFEC	
C#Cc1c(OC)ccc2ccccc12	90628050	MVXMSHPNQSBXFO-UHFFFAOYSA-N	182.222	2.830	30	30	AFEC	
C[C@@H]1[C@@H](C=O)C[C@H]2C[C@H]1C2(C)C	238809544	VUNCLQCPKWLBRY-DOLQZWNJSA-N	166.264	2.504	30	30	AFEC	
Cc1ccccc1C(C)(C)C#N	37934387	LAKNHJUWKUCCBE-UHFFFAOYSA-N	159.232	2.796	30	30	AFEC	
N#Cc1ccc(Nc2ccncc2)cc1	140396757	SIXJSNRPFGHLTB-UHFFFAOYSA-N	195.225	2.697	30	30	AFEC	
Cc1c(F)cccc1C1(C#N)CC1	238492210	DCBABGPXGRTEKW-UHFFFAOYSA-N	175.206	2.689	30	30	AFEC	
CC(C)(C)N=C(Cl)Cl	196199435	GOMCNCRRMHUNQE-UHFFFAOYSA-N	154.040	2.619	30	30	AFEC	
CC(C)CC1=C[C@H](C)CC1=O	238132379	QZDHPWGZBZIYOT-QMMMGPOBSA-N	152.237	2.568	30	30	AFEC	
C=C1CCCC(C)(C)[C@@H]1C(=O)OC	38234603	SMJXJPQSPQXVMU-VIFPVBQESA-N	182.263	2.542	30	30	AFEC	
C=C[C@@](C)(C=O)CC=C(C)C	2575088	FGBSITKWTRVADL-SNVBAGLBSA-N	152.237	2.734	30	30	AFEC	
C=C[C@@](C)(CC=C(C)C)C(=O)OC	5158899	XMOTZXPRFDJZPA-NSHDSACASA-N	182.263	2.708	30	30	AFEC	
CC/C(C)=N\Nc1ccccc1	33921715	BPAJPMUNAALLEK-LUAWRHEFSA-N	162.236	2.884	30	30	AFEC	
N#CC[C@@]1(C#N)CCCc2ccccc21	4377840	HQVXJHALBFOQIM-CYBMUJFWSA-N	196.253	2.698	30	30	AFEC	
C[C@@H]1O[C@]1(C)[C@@H](C)C(C)(C)C	38171501	UUWFHLAPSVVOMV-OYNCUSHFSA-N	156.269	2.846	30	30	AFEC	
C=CCOC(=O)C#CCCCCCC	100292442	LBOWPISEXWHMQT-UHFFFAOYSA-N	194.274	2.689	30	30	AFEC	
O=CCC/C=C/CC/C=C/CCC=O	5178452	CIGZZLYQLQLUQO-GGWOSOGESA-N	194.274	2.837	30	30	AFEC	
C[C@@H](CC(C)(C)C)[C@@H](C)C=O	6020393	COJYJCJUBHUSDJ-IUCAKERBSA-N	156.269	2.894	30	30	AFEC	
CC/N=C(/C)Oc1ccc(OC)cc1	39090474	YWKHSQRHBVHTDR-XFXZXTDPSA-N	193.246	2.512	30	30	AFEC	
C#C[C@]1(C)CC1=C=C(C)C	95923408	CJOPWMPFIBDPRC-SNVBAGLBSA-N	132.206	2.521	30	30	AFEC	
C=CCCC(C)(C)C(=O)OCC	145821541	KPZKSADDJZMHQF-UHFFFAOYSA-N	170.252	2.542	30	30	AFEC	
C=C(C)[C@@H]1CC=C(C)/C(=N/OC)C1	33845180	RFVBREOOHOLCLZ-PJSNMCHCSA-N	179.263	2.921	30	30	AFEC	
N#Cc1cc(C2CCCC2)sc1N	39112260	WZPDALKEHHNBPR-UHFFFAOYSA-N	192.287	2.860	30	30	AFEC	
C#C[C@]1(O)CCCC[C@H]1[C@H](C)CC	31490127	NETONJQRBNZZHO-WOPDTQHZSA-N	180.291	2.587	30	30	AFEC	
C=C[C@H](CC)CCC	77989660	OLGHJTHQWQKJQQ-MRVPVSSYSA-N	112.216	2.999	30	30	AFEC	
CC[C@H](C)[C@H](C)[C@H](C)CC=O	387966726	MYIGAUAIHYNHQT-AEJSXWLSSA-N	156.269	2.894	30	30	AFEC	
[N-]=[N+]=Nc1cccnc1Cl	64034336	FPIYMAWHVRPWNW-UHFFFAOYSA-N	154.560	2.677	30	30	AFEC	
N#Cc1cc(C2CC2)ccc1F	1250032930	NPERXFKVBDGGHZ-UHFFFAOYSA-N	161.179	2.575	30	30	AFEC	
CCC[C@@](C)(S)CC	33606416	AAKKPKDORDWLSG-ZETCQYMHSA-N	132.272	2.885	30	30	AFEC	
C[C@H](C=O)C[C@H]1C[C@H]2CC[C@H]1C2	256081316	JZAUTFKKORTMPS-NAKRPEOUSA-N	166.264	2.648	30	30	AFEC	
C=C[C@H](C)C[C@@H](O)CC(C)C	33637438	GXRZVRGDJQMNEL-UWVGGRQHSA-N	156.269	2.606	30	30	AFEC	
C[C@@H]1[C@H](C=O)C[C@H]2C[C@H]1C2(C)C	238809546	VUNCLQCPKWLBRY-XFWSIPNHSA-N	166.264	2.504	30	30	AFEC	
CC1(CS)CCCCC1	238854658	OSIDFKWNJKPGDR-UHFFFAOYSA-N	144.283	2.887	30	30	AFEC	
C=C(C)CCC[C@H](C)OC(C)=O	6020523	BJZUDLDYGABDLT-VIFPVBQESA-N	170.252	2.684	30	30	AFEC	
CC(=O)/C(C)=C/[C@H]1C[C@H]2CC[C@H]1C2	256081554	SVXXTRPQQQPJMI-XQOUBZNUSA-N	178.275	2.958	30	30	AFEC	
C=C1CC(C)(C)CC(=O)C1(C)C	32226797	QZCFFRGVBNEALG-UHFFFAOYSA-N	166.264	2.958	30	30	AFEC	
C=CCOC(=O)/C=C/CCCCC	38647596	ZXSSSENGZAYAMP-CMDGGOBGSA-N	182.263	2.852	30	30	AFEC	
C#CCc1ccccc1Br	79276047	MQSSVEUDJLXQKG-UHFFFAOYSA-N	195.059	2.625	30	30	AFEC	
C[C@H](C#N)c1cc(F)cc(F)c1	82703719	JMDINCQEJJTRGD-ZCFIWIBFSA-N	167.158	2.592	30	30	AFEC	
C#Cc1ccc(Br)c(C)c1	130596354	BBTNVYGSRXLQSS-UHFFFAOYSA-N	195.059	2.739	30	30	AFEC	
CC1=C(O)/C(=N/O)[C@H](C(C)C)CC1	104378642	QMTPEVQEOGPPGW-QMIUEANQSA-N	183.251	2.715	30	30	AFEC	
C=C[C@@H]1OC1(C(C)C)C(C)C	39103253	NGQOUDCWCTWXCI-VIFPVBQESA-N	154.253	2.622	30	30	AFEC	
C=C(C)C[C@@H](C)C[C@@H](C)C(=O)O	148975871	ANUDYLJBQHYVFF-RKDXNWHRSA-N	170.252	2.700	30	30	AFEC	
CC(C)(C)c1nc(CC#N)cs1	61798170	JTNULISILMEPEN-UHFFFAOYSA-N	180.276	2.507	30	30	AFEC	
C=C1C[C@]2(C[C@H]1C)C[C@H]2C	256347633	POOMWNXUBXZEPQ-BBBLOLIVSA-N	136.238	2.999	30	30	AFEC	
C#Cc1ccc2nc(C)ccc2c1	36533575	RUBMXVASWPYMLX-UHFFFAOYSA-N	167.211	2.525	30	30	AFEC	in-vitro
CC(C)C1=CC[C@@H](C)C/C1=N\O	39104159	NKTMRRGTDXWPOK-IRXCETGXSA-N	167.252	2.829	30	30	AFEC	
CC(=O)C1=CC[C@H]2C[C@@H]1C2(C)C	39071534	KVEJFJCLGGIDJP-WPRPVWTQSA-N	164.248	2.568	30	30	AFEC	
C=C[C@@](C)(O)C[C@H]1C[C@H]2CC[C@H]1C2	102232661	RQHMVOAGVWAULK-NNYUYHANSA-N	180.291	2.750	30	30	AFEC	
C=C[C@H](C)[C@@H]1CNc2ccccc2N1	39115328	AKXJTFPPYKSUNO-CABZTGNLSA-N	188.274	2.715	30	30	AFEC	
CCOc1ccc(CS)cc1	39241686	BPJMKSZINXNNEO-UHFFFAOYSA-N	168.261	2.515	30	30	AFEC	
Cc1nc(-c2ccc(C#N)cc2)co1	203805086	VHDRWIJOSLFZOQ-UHFFFAOYSA-N	184.198	2.522	30	30	AFEC	
O=C1C=CC2(CCCCCC2)C1	219218015	VNDLCYGXBUCRHN-UHFFFAOYSA-N	164.248	2.856	30	30	AFEC	
C=C1C(C)(C)N=NC1(C)C	5761988	XZQJCDIIUAEXRA-UHFFFAOYSA-N	138.214	2.566	30	30	AFEC	
Cc1ccc(C#N)c(N=[N+]=[N-])c1	87667445	NLDWPRBLCFVZTA-UHFFFAOYSA-N	158.164	2.809	30	30	AFEC	
C=C(OCCCC)C1=CC(=O)CCC1	26896809	IAYIGWQPZHVGGA-UHFFFAOYSA-N	194.274	2.996	30	30	AFEC	
CCCC[C@@H]1CC2=C(OCCC2)C1=O	39112402	MVKZZKYMTHXGJU-SECBINFHSA-N	194.274	2.830	30	30	AFEC	
CC(C)[C@@H]1C[C@H]2CC[C@H]1[C@@H](C=O)C2	256081265	HKKOMSBKTRIPJO-USZNOCQGSA-N	180.291	2.894	30	30	AFEC	
N#C[C@@H]1CCCCC(F)(F)C1	307692674	UHCTZGQPCOTRNI-SSDOTTSWSA-N	159.179	2.726	30	30	AFEC	
C=C[C@@H](C)[C@@H]1CNc2ccccc2N1	39115329	AKXJTFPPYKSUNO-SKDRFNHKSA-N	188.274	2.715	30	30	AFEC	
C=C(C)CCOC(=O)[C@@H](C)CC	33607749	LTOLHPXUSLBUHD-VIFPVBQESA-N	170.252	2.542	30	30	AFEC	
CC[C@@H](C)c1ccc(O)c(C=NO)c1	254407731	QQJYDMQRLRLPKP-MRVPVSSYSA-N	193.246	2.714	30	30	AFEC	
CCCCCCCC[P@@H](=O)O	82110857	OHEMLAUGLPRNIV-UHFFFAOYSA-N	178.212	2.814	30	30	AFEC	
C#CCCN1CCC[C@@](C)(CC)C1	307747816	ZYMNSAIFGODRKG-GFCCVEGCSA-N	179.307	2.522	30	30	AFEC	
C=CCN[C@@H](C)C[C@H]1C=CCC1	1996508	FQVVVAOZYAATRD-QWRGUYRKSA-N	165.280	2.507	30	30	AFEC	
C=C1C[C@H]2C[C@@H]1CC2(C)C	2569941	NJZUUYADLXBQPA-BDAKNGLRSA-N	136.238	2.999	30	30	AFEC	biogenic,in-vitro
N#Cc1ccc2cncc(Cl)c2c1	584639814	UPIQYKMQRPWBDN-UHFFFAOYSA-N	188.617	2.760	30	30	AFEC	
C#CCc1ccc(Br)cc1	82183911	ONWNVJXFLFAITQ-UHFFFAOYSA-N	195.059	2.625	30	30	AFEC	
C=C1[C@H](C)[C@H]1[Si](C)(C)C	195768052	OQXCGZQZZRBRLV-YUMQZZPRSA-N	140.302	2.901	30	30	AFEC	
CCC#C/C=C/CCCCCCO	5767882	HICLTGHACDQHFL-AATRIKPKSA-N	180.291	2.899	30	30	AFEC	
C=C[C@@H](C)CCCC(C)(C)OC=O	6020548	ONXALCWZXZZQSG-SNVBAGLBSA-N	184.279	2.930	30	30	AFEC	
C#CCc1cccc(Cl)c1	95629871	SGLDTXKTEDXJBO-UHFFFAOYSA-N	150.608	2.516	30	30	AFEC	
O=C1CCC2=C1CCCCC2	111389250	YOKZDALFYWMEHH-UHFFFAOYSA-N	150.221	2.610	30	30	AFEC	
C=C(C)C(=O)O[C@@H](C)CCCC	1667506	USPLKTKSLPLUJG-VIFPVBQESA-N	170.252	2.684	30	30	AFEC	
CC1=C[C@H](C)C[C@H](C#N)C1	6031335	PHYAMLKALRTMOP-CBAPKCEASA-N	135.210	2.502	30	30	AFEC	
CC(C)(C)/N=N/C(C)(C)C#N	5350811	PYKCEDJHRUUDRK-ZHACJKMWSA-N	153.229	2.539	30	30	AFEC	
C=C[C@H](C(C)(C)O)[Si](C)(C)C	197992711	OLCDLNXQAZLJAH-MRVPVSSYSA-N	172.344	2.652	30	30	AFEC	
CC(C)CC[C@H](C)S	20476620	NLMTWSIPPXEZJG-ZETCQYMHSA-N	132.272	2.741	30	30	AFEC	
CC(C)C[C@H](C#N)c1ccccn1	38634527	GPMCJRHRMGDKEE-SNVBAGLBSA-N	174.247	2.735	30	30	AFEC	in-vitro
C=C[C@H](C)CC[C@@H](O)C(=C)C	6036468	TYASLDPXCAROPT-VHSXEESVSA-N	154.253	2.526	30	30	AFEC	
C=C1CCC2(CC2)C1	141158311	OCNHZMLUJOCDAE-UHFFFAOYSA-N	108.184	2.507	30	30	AFEC	
N#Cc1cc(N)cc(-c2ccccc2)c1	47203526	RWMYOBYVUCTBKQ-UHFFFAOYSA-N	194.237	2.807	30	30	AFEC	
CC[C@H](C#N)CC(C)C	84327154	VARJVIPTAAIJST-QMMMGPOBSA-N	125.215	2.582	30	30	AFEC	
C[C@H](C#N)c1cccc(Cl)c1	84330721	NEWHNNIYSLMQJW-SSDOTTSWSA-N	165.623	2.967	30	30	AFEC	
C=CC1(C2(C(=O)O)CCC2)CCC1	725343479	QPBMCKKKOXYLBC-UHFFFAOYSA-N	180.247	2.598	30	30	AFEC	
CC1=C[C@@H](C)C[C@@H](C#N)C1	6066598	PHYAMLKALRTMOP-VXNVDRBHSA-N	135.210	2.502	30	30	AFEC	
CC1=CCC[C@H](C)[C@@]1(C)C=O	39062316	JWBBVURJYSGHMN-UWVGGRQHSA-N	152.237	2.568	30	30	AFEC	
C[C@H]1CCc2cc(C#N)c(Cl)nc21	83389953	BVVLIEYWQFGIMC-LURJTMIESA-N	192.649	2.656	30	30	AFEC	
C=C[C@](C)(c1ccccc1)[C@@H](C)C=O	199493307	YDYNMTASSRDILL-AAEUAGOBSA-N	188.270	2.965	30	30	AFEC	
C/C=C\[C@H]1CC[C@@H](C=O)CC1	263589971	VHEHWEDJJNZNLN-CSGBJPQYSA-N	152.237	2.568	30	30	AFEC	
CS[C@H](C)/C(=N/O)c1ccccc1	4368239	VFIQXMWAJDVKDL-OZEWEUHLSA-N	195.287	2.616	30	30	AFEC	
CC[C@@](C)(C#N)/N=N/C(C)(C)C	5923612	JZDHUYKBYNFYAB-QZOQKNACSA-N	167.256	2.929	30	30	AFEC	
CC[C@H](C)/C(=N/O)c1ccccc1	13466728	ZWXGJRIWYWRUFF-ASGQQMQCSA-N	177.247	2.911	30	30	AFEC	
FC(F)Oc1cccc(CS)c1	36533190	HZJMZDVAYNCAHU-UHFFFAOYSA-N	190.214	2.718	30	30	AFEC	in-vitro
CC(C)=C1CC[C@H](C)C/C1=N\O	83812	FXBOSCKBLTVABQ-PNLVODKCSA-N	167.252	2.973	30	30	AFEC	
C=C(C)CCOC(=O)[C@H](C)CC	33607747	LTOLHPXUSLBUHD-SECBINFHSA-N	170.252	2.542	30	30	AFEC	
CCCC[C@@H](CC)CC=O	35784074	GDVBVQRZGJITDD-SECBINFHSA-N	142.242	2.792	30	30	AFEC	
C=CC[C@H](O)CCc1ccccc1	21997076	AYQFIGASVMPYQZ-LBPRGKRZSA-N	176.259	2.556	30	30	AFEC	in-vitro
C[C@@H](C#N)c1cccc(Cl)c1	84330720	NEWHNNIYSLMQJW-ZETCQYMHSA-N	165.623	2.967	30	30	AFEC	
C=C[C@](C)(c1ccccc1)[C@H](C)C=O	199493321	YDYNMTASSRDILL-YPMHNXCESA-N	188.270	2.965	30	30	AFEC	
C#Cc1cc(C(F)(F)F)ccc1C#N	203089032	NAHKUHKSCFOPRJ-UHFFFAOYSA-N	195.143	2.558	30	30	AFEC	
C[C@@H](C#N)Sc1ccccc1	34588925	MVJIVFUDWSGSTG-QMMMGPOBSA-N	163.245	2.691	30	30	AFEC	
C[C@H]1CCC[C@@H](C#N)CC1	83427419	XCALEBOMHNGYJC-DTWKUNHWSA-N	137.226	2.726	30	30	AFEC	
CC1=C[C@@H](C)C[C@H](C#N)C1	6037938	PHYAMLKALRTMOP-APPZFPTMSA-N	135.210	2.502	30	30	AFEC	
C=C(C)C(=O)Oc1c(C)cccc1C	6071718	UWDKOKUSUKKWOT-UHFFFAOYSA-N	190.242	2.785	30	30	AFEC	
[N-]=[N+]=Nc1cccc(F)c1F	40231088	OPNOUJKOFZTVOM-UHFFFAOYSA-N	155.107	2.907	30	30	AFEC	
CC(=O)c1ccccc1N=[N+]=[N-]	34617854	ACUJRODIVADEJB-UHFFFAOYSA-N	161.164	2.831	30	30	AFEC	in-vitro
CC(=O)/C(C)=C/[C@@H]1C[C@H]2CC[C@H]1C2	256081553	SVXXTRPQQQPJMI-LBYHSRGNSA-N	178.275	2.958	30	30	AFEC	
CN(C)C=Nc1cccc(Cl)c1	263594051	BZBSXSKRUISGJM-UHFFFAOYSA-N	182.654	2.561	30	30	AFEC	
N#C[C@@H](c1ccccc1)C(F)(F)F	71610856	GTTJSBZHRDAELL-QMMMGPOBSA-N	185.148	2.856	30	30	AFEC	in-vitro
Cc1cc(F)c2ncc(C#N)cc2c1	95883888	XPOJHFTTYZWYRA-UHFFFAOYSA-N	186.189	2.554	30	30	AFEC	
C#CC1C(C)(C)CC1(C)C	95923648	UUBMLPCTFIRVEX-UHFFFAOYSA-N	136.238	2.692	30	30	AFEC	
C=C[C@@](C)(O)CCCCC	2014865	DRKRLMZMGTWUSQ-SECBINFHSA-N	142.242	2.504	30	30	AFEC	
CC(C)=C1CC=C(/C=N/O)CC1	307442595	AOOJSQSMMGEZSE-YRNVUSSQSA-N	165.236	2.893	30	30	AFEC	
C=CCc1ccc(O)c(OCC)c1	32220921	LEXYYUGWWDAGQB-UHFFFAOYSA-N	178.231	2.519	30	30	AFEC	
C=C(C)[C@@H]1CC=C(CCOC=O)CC1	38656556	MWRMRYJSPYVDAV-GFCCVEGCSA-N	194.274	2.852	30	30	AFEC	
N#Cc1nccc2[nH]c3ccccc3c12	196276477	ODIYJYKBASMKCG-UHFFFAOYSA-N	193.209	2.588	30	30	AFEC	
O=C1C=C[C@]2(CC1)CCc1ccccc12	256968968	VGZLWLBKDBUFIM-AWEZNQCLSA-N	198.265	2.790	30	30	AFEC	
CC(=NO)[C@H]1C[C@@H]1c1ccc(F)cc1	382117626	LZZVLKBPGRAIAO-GHMZBOCLSA-N	193.221	2.779	30	30	AFEC	
C#C[C@]1(O)CCCC[C@H]1[C@@H](C)CC	31490129	NETONJQRBNZZHO-SRVKXCTJSA-N	180.291	2.587	30	30	AFEC	
C=CCC[C@@H](C(=O)O)c1ccccc1	34540031	LXIOHNZHJXHBTO-LLVKDONJSA-N	190.242	2.821	30	30	AFEC	in-vitro
C#Cc1cc(Cl)ccc1C	62605391	QQHSALVTGUSGAV-UHFFFAOYSA-N	150.608	2.630	30	30	AFEC	
CCCC(C)(C=O)CCC	39250535	YGCRJBDYSJVBFI-UHFFFAOYSA-N	142.242	2.792	30	30	AFEC	
CC[C@H](C)[C@H](C)[C@@H](C)CC=O	205011559	MYIGAUAIHYNHQT-GUBZILKMSA-N	156.269	2.894	30	30	AFEC	
C=C(CO)[C@@H](C)CC(C)(C)C	6020390	XSBHPGJXCJMNNT-QMMMGPOBSA-N	156.269	2.607	30	30	AFEC	
CCC(C)(C)C[C@@]1(C)O[C@H]1C	38171504	NAXYTJIPVBENDF-WCBMZHEXSA-N	156.269	2.990	30	30	AFEC	
C=CCCC[C@@H](C)C(C)=O	34426679	GYNMERYDVPDNCJ-MRVPVSSYSA-N	140.226	2.568	30	30	AFEC	in-vitro
C#CC[C@@]1(C)C(=O)C=Cc2ccccc21	32158143	CIDUYMJGEWOTMU-CQSZACIVSA-N	196.249	2.564	30	30	AFEC	
N#C[C@@H]1CCSc2ccccc21	75565640	BHTXVWDNWFMDQY-QMMMGPOBSA-N	175.256	2.790	30	30	AFEC	in-vitro
CC(C)=CCC[C@@H](C)C#N	6036258	BMVIJPTWXRECLB-SECBINFHSA-N	137.226	2.892	30	30	AFEC	
O=C1CCCC(c2ccccc2)=C1O	22003533	CKNQLXNNAGGKSP-UHFFFAOYSA-N	188.226	2.709	30	30	AFEC	
C=CC1(CC(=O)O)CCCCC1	34412836	KETHUMMFMXZPGN-UHFFFAOYSA-N	168.236	2.598	30	30	AFEC	
CCc1cccc2c(C=NO)c[nH]c12	254756967	QAIIYIRPHUYFQF-UHFFFAOYSA-N	188.230	2.538	30	30	AFEC	
N#CCc1cc(C(F)(F)F)cs1	142698515	HFBYPYLJSKHXSN-UHFFFAOYSA-N	191.177	2.833	30	30	AFEC	
CC(C)(C=O)c1cccc(Cl)c1	41202216	XWDDYCRFYPDXBL-UHFFFAOYSA-N	182.650	2.817	30	30	AFEC	
CC(C)(C)/C=N/C(C)(C)C	32196778	OSJQKOMOEHBJBR-JXMROGBWSA-N	141.258	2.902	30	30	AFEC	
C#CCCC(=O)c1ccc(C)cc1	75421537	VNDBXKNCOLJGKH-UHFFFAOYSA-N	172.227	2.591	30	30	AFEC	
C=CC[C@]1(O)C[C@H]2C[C@H]1[C@H]1CCC[C@H]12	250529213	RFMGDEQGIOAYPI-MOLYVOAJSA-N	192.302	2.750	30	30	AFEC	
C#CC1CCCCCC1	104151090	HAUJHRYGXOXTIR-UHFFFAOYSA-N	122.211	2.590	30	30	AFEC	in-vitro
CC(C)CCCCC#N	2578912	DRHROSXFXTXWKD-UHFFFAOYSA-N	125.215	2.726	30	30	AFEC	
CC(=O)/C=C/c1cccc(C)c1	6071539	MMKNUEPXVVBSGX-VOTSOKGWSA-N	160.216	2.597	30	30	AFEC	
[N-]=[N+]=Nc1ccc(Cl)cc1C(=O)O	38325246	IVQLGMHQBBCSMK-UHFFFAOYSA-N	197.581	2.980	30	30	AFEC	
C=C[C@H](C)[C@H]1C=CCC[C@H]1C=O	256080715	FZOJSMSNVKNZQH-GARJFASQSA-N	164.248	2.590	30	30	AFEC	
C=C(C)C(=O)O[C@H](C)CCCC	5821693	USPLKTKSLPLUJG-SECBINFHSA-N	170.252	2.684	30	30	AFEC	
CC(C)C1=CC(=O)[C@@H](C)CC1	100487140	RLYSXAZAJUMULG-QMMMGPOBSA-N	152.237	2.568	30	30	AFEC	
CC(=NO)c1cc2ccccc2o1	252370080	ODADWVAESHXVQX-UHFFFAOYSA-N	175.187	2.631	30	30	AFEC	
C#CC[C@H](C)c1ccccc1	75421461	AUIWPPHOKHFQMB-JTQLQIEISA-N	144.217	2.813	30	30	AFEC	
CC1=C(Cc2ccccc2)C(=O)CC1	5456739	CCXVNJKURYRXRY-UHFFFAOYSA-N	186.254	2.909	30	30	AFEC	
C=C1[C@H]2C[C@H](C[C@H]1OC(C)=O)C2(C)C	256081559	UDBAGFUFASPUFS-GMTAPVOTSA-N	194.274	2.540	30	30	AFEC	
C#CCCCCCCCF	2040562	IAJHEMNFBQPVCL-UHFFFAOYSA-N	142.217	2.930	30	30	AFEC	
C=C(CCCCCC)C(=O)OC	143142114	PXISPLICAYMBBX-UHFFFAOYSA-N	170.252	2.686	30	30	AFEC	in-vitro
C=CC[C@]1(O)C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	250529210	RFMGDEQGIOAYPI-KVSVUVNWSA-N	192.302	2.750	30	30	AFEC	
C=CC[C@@](C)(CO)c1ccccc1	33607103	STSNKLAYQBTGNG-LBPRGKRZSA-N	176.259	2.513	30	30	AFEC	
C=C1C=CCC(C)(C)[C@H]1C(=O)OCC	5857546	DOVGPJULTGXWJT-SNVBAGLBSA-N	194.274	2.708	30	30	AFEC	
C[C@@H]1O[C@@]1(C)[C@@H](C)C(C)(C)C	38171503	UUWFHLAPSVVOMV-NRPADANISA-N	156.269	2.846	30	30	AFEC	
CSc1ccc(C#N)c(C)c1	88124897	NRXOILPYFSPPSX-UHFFFAOYSA-N	163.245	2.589	30	30	AFEC	
CC(C)[C@@H]1C[C@H]2CC[C@H]1[C@H](C=O)C2	256081263	HKKOMSBKTRIPJO-BJDJZHNGSA-N	180.291	2.894	30	30	AFEC	
C#Cc1cccc(Cl)c1Cl	62605328	ZJBQVHITAJZERN-UHFFFAOYSA-N	171.026	2.975	30	30	AFEC	in-vitro
C[C@@H]1O[C@]1(C)[C@H](C)C(C)(C)C	256005320	UUWFHLAPSVVOMV-KHQFGBGNSA-N	156.269	2.846	30	30	AFEC	
CO/N=C(/C)CCCC(C)C	38822397	RPTRIJNLTRVAGD-KTKRTIGZSA-N	157.257	2.835	30	30	AFEC	
C#CC1CCC(C)(C)CC1	307494842	CGQORTFTCGPFPL-UHFFFAOYSA-N	136.238	2.836	30	30	AFEC	
C#Cc1ccc(OC(C)(C)C)cc1	84931277	GMFHQLHPNOSAFN-UHFFFAOYSA-N	174.243	2.845	30	30	AFEC	in-vitro
c1cc([C@H]2CO2)c2occc2c1	34412658	ZNILXSHYEVKFAU-SECBINFHSA-N	160.172	2.504	30	30	AFEC	
C#Cc1cccc(C)c1Cl	66319024	AJPCEHCRCHTOHS-UHFFFAOYSA-N	150.608	2.630	30	30	AFEC	
CC1=C(F)C(=O)CCCCC1	100073643	FZXDBSBDOONIDM-UHFFFAOYSA-N	156.200	2.763	30	30	AFEC	
C=C(C)[C@H](C)OCCCC	32218579	JRVFSWDOZZJZOS-VIFPVBQESA-N	142.242	2.768	30	30	AFEC	
N#CCC[C@H](F)C(=O)c1ccccc1	39055149	JNJAJYRQWUFBBD-JTQLQIEISA-N	191.205	2.511	30	30	AFEC	
CCCCC1=CC[C@H](C)C1=O	5510559	PUNCRTDTFWXUBN-QMMMGPOBSA-N	152.237	2.712	30	30	AFEC	
CCCCC(CCCC)=NN	39136586	JYBLCPKFMKYMEH-UHFFFAOYSA-N	156.273	2.682	30	30	AFEC	
C=C1[C@H](C)[C@@H]1[Si](C)(C)C	195768049	OQXCGZQZZRBRLV-JGVFFNPUSA-N	140.302	2.901	30	30	AFEC	
N#Cc1cc(S)ccc1Cl	238665513	GQFHDOABVASHHD-UHFFFAOYSA-N	169.636	2.500	30	30	AFEC	
CCCCCCC=NN(C)C	263608925	UMHVJTNVQIDHDE-UHFFFAOYSA-N	156.273	2.504	30	30	AFEC	
C=C1[C@@H](C)[C@H]1[Si](C)(C)C	195768054	OQXCGZQZZRBRLV-SFYZADRCSA-N	140.302	2.901	30	30	AFEC	
C#C[C@](C)(O)CC/C=C(\C)CC	5761774	OJXKWJPEGDDDHH-UQSGXBNBSA-N	166.264	2.507	30	30	AFEC	
C=CC[C@H](OC)c1ccccc1	21990163	VGXHVTVOEOZVIY-NSHDSACASA-N	162.232	2.950	30	30	AFEC	
C=C1C[C@]2(C[C@@H]1C)C[C@H]2C	256347629	POOMWNXUBXZEPQ-AEJSXWLSSA-N	136.238	2.999	30	30	AFEC	
CC(C)(C)c1cnc(Cl)c(C#N)c1	260602226	BAVMJCPUYDCCBK-UHFFFAOYSA-N	194.665	2.904	30	30	AFEC	
N#Cc1nccc2cccc(Cl)c12	82766664	AAVWILXYOHVHQN-UHFFFAOYSA-N	188.617	2.760	30	30	AFEC	
CC(C)=CCC/C(C)=C/COCC=O	2384614	LAUVMIDRJMQUQL-KPKJPENVSA-N	196.290	2.895	30	30	AFEC	
N#Cc1cccc(NC2CCC2)c1	44480080	PJYURDCNCGPZIN-UHFFFAOYSA-N	172.231	2.523	30	30	AFEC	in-vitro
C=C[C@](C)(O)[C@@H]1[C@H]2C=C[C@@H](C2)C1(C)C	256950441	VNRPVAMHSZBGBD-KQXIARHKSA-N	192.302	2.772	30	30	AFEC	
C=CC[C@@H](C(=O)OCC)[C@@H]1C=CCC1	38636454	LLGQUDIFQHRDGK-GHMZBOCLSA-N	194.274	2.708	30	30	AFEC	
C=CCc1ccccc1C(C)=O	36404199	ZJYHGYBYEYRQGU-UHFFFAOYSA-N	160.216	2.618	30	30	AFEC	
N#Cc1cn(C(F)F)c2ccccc12	84859857	QOEWZISIMSQZQV-UHFFFAOYSA-N	192.168	2.908	30	30	AFEC	
C[Si](C)(C)C#CC1=CCCC1	307182082	STCGGKZKNJVQGA-UHFFFAOYSA-N	164.324	2.978	30	30	AFEC	
CC(C)C(C)(C)[C@@]1(C)O[C@@H]1C	38171508	PVMVAUMLCODUKN-SCZZXKLOSA-N	156.269	2.846	30	30	AFEC	
C#Cc1cccc(C(C)C)c1	62605392	MPHWKUPDZYACTI-UHFFFAOYSA-N	144.217	2.791	30	30	AFEC	
C=CC(=O)Cc1c(C)ccc(C)c1C	2003031	KBGDCKHDBZJUKE-UHFFFAOYSA-N	188.270	2.909	30	30	AFEC	in-man
C=CCCc1ccc(C)cn1	39050620	YEKGYBXMFLOXJH-UHFFFAOYSA-N	147.221	2.509	30	30	AFEC	
CCC#CC[C@H](C)CC	138873527	LDZYCPWLKDNBLI-SECBINFHSA-N	124.227	2.836	30	30	AFEC	
C=CC(=O)[C@@H](CC)C(=O)CCCC	217038067	WWTKNXBWVSHWPC-SECBINFHSA-N	182.263	2.527	30	30	AFEC	
C=C(C)[C@@H]1CC[C@H](C)C[C@@H]1OC=O	31372267	PPCFFEDGKDEJFV-DCAQKATOSA-N	182.263	2.540	30	30	AFEC	
SCCC1(S)CCCCC1	33506114	MWKYQORKTYAWTG-UHFFFAOYSA-N	176.350	2.939	30	30	AFEC	
CCC1CCC(C#N)CC1	37245599	PUSZRFDNYYWDRB-UHFFFAOYSA-N	137.226	2.726	30	30	AFEC	in-vitro
C[C@H](C#N)Sc1ccccc1	34588927	MVJIVFUDWSGSTG-MRVPVSSYSA-N	163.245	2.691	30	30	AFEC	
CCCC[C@H]1O[C@@H]1CCC	39131982	IKNXPNNMKVOEMV-RKDXNWHRSA-N	142.242	2.744	30	30	AFEC	
SCc1cc(-c2ccccc2)on1	57937042	GJAYRBJBJANKSX-UHFFFAOYSA-N	191.255	2.771	30	30	AFEC	
C=C1C[C@H]1c1ccccc1	86861199	UZXGMTRQCZEMNP-SNVBAGLBSA-N	130.190	2.730	30	30	AFEC	
N#C[C@]1(c2ccccc2)C[C@@H](N=[N+]=[N-])C1	725343510	UMOQKPIRRUTVKH-PHIMTYICSA-N	198.229	2.921	30	30	AFEC	
CCC[C@H]1C=CC2=C(CCCC2=O)O1	26897639	XAHMZLCWLWMPGH-VIFPVBQESA-N	192.258	2.749	30	30	AFEC	
C=C(C)[C@@H](C)OCCCC	32218580	JRVFSWDOZZJZOS-SECBINFHSA-N	142.242	2.768	30	30	AFEC	
N#CCCOCc1cccc(Cl)c1	83473799	FDRSNAOLTKQLSR-UHFFFAOYSA-N	195.649	2.770	30	30	AFEC	
C=C(CCC(=O)O)c1ccccc1	139095609	AAOMVBNPPKGQPO-UHFFFAOYSA-N	176.215	2.565	30	30	AFEC	
N#CCC12CCC(CC1)CC2	261320240	IAEPHYLHXXRLGG-UHFFFAOYSA-N	149.237	2.870	30	30	AFEC	
[N-]=[N+]=Nc1ccc2nccnc2c1	34338655	OAPQCKMRAMPKHH-UHFFFAOYSA-N	171.163	2.572	30	30	AFEC	
O=CCCCCCCCCF	2040559	APZWSYPCTAVSCA-UHFFFAOYSA-N	160.232	2.886	30	30	AFEC	
C=C(C)COc1ccccc1[N+](=O)[O-]	5194994	MNMNLAJIXJLHNP-UHFFFAOYSA-N	193.202	2.550	30	30	AFEC	
CC(C)C1=CC(=O)[C@H](C)CC1	100487138	RLYSXAZAJUMULG-MRVPVSSYSA-N	152.237	2.568	30	30	AFEC	
[N-]=[N+]=Nc1cc(N)ccc1Cl	238590330	PQQBSHOPLNHYBA-UHFFFAOYSA-N	168.587	2.864	30	30	AFEC	in-vitro
C=C[C@@H](C)[C@H]1CNc2ccccc2N1	39115331	AKXJTFPPYKSUNO-BXKDBHETSA-N	188.274	2.715	30	30	AFEC	
COc1ccc(N=[N+]=[N-])cc1F	231426742	MAQZGXJJABTHKB-UHFFFAOYSA-N	167.143	2.776	30	30	AFEC	
CCC(C#N)(CC)C(=O)OC(C)(C)C	200694456	QNSHPSZSSMNGJH-UHFFFAOYSA-N	197.278	2.658	30	30	AFEC	
CC(C)(C)[C@H]1C=CC(=O)CC1	38292478	JVUQEKLVFLSSTL-QMMMGPOBSA-N	152.237	2.568	30	30	AFEC	
C=C[C@](C)(O)[C@H]1[C@H]2C=C[C@@H](C2)C1(C)C	256950446	VNRPVAMHSZBGBD-ZPFDUUQYSA-N	192.302	2.772	30	30	AFEC	
CSC1=CC(=O)CC(C)(C)S1	126029	KICJUVXZIUOZHL-UHFFFAOYSA-N	188.317	2.675	30	30	AFEC	
C=C(COC(C)=O)[C@@H]1CC=C(C)CC1	1850635	BCTDJPZNMXPMIA-GFCCVEGCSA-N	194.274	2.852	30	30	AFEC	endogenous,in-man
Cc1ccnc(C#Cc2ccccc2)c1	90399244	KYNCWWUJOAPSAP-UHFFFAOYSA-N	193.249	2.790	30	30	AFEC	
N#Cc1ccnc(Nc2ccccc2)c1	19471299	UAIQYMSTGUYXIP-UHFFFAOYSA-N	195.225	2.697	30	30	AFEC	
C=C[C@@](C)(c1ccccc1)[C@H](C)C=O	199493292	YDYNMTASSRDILL-DGCLKSJQSA-N	188.270	2.965	30	30	AFEC	
C=C(C)c1cc(OC)ccc1OC	82762088	NRYABSONPPTOIQ-UHFFFAOYSA-N	178.231	2.737	30	30	AFEC	
C=CC[C@@H](C(=O)OCC)[C@H]1C=CCC1	38636450	LLGQUDIFQHRDGK-WDEREUQCSA-N	194.274	2.708	30	30	AFEC	
N#CCc1ncccc1-c1ccccc1	38612123	CRGVWXVIMVMUDM-UHFFFAOYSA-N	194.237	2.815	30	30	AFEC	
C#Cc1cc(C)c(F)cc1Cl	306438014	HXJPTWPLQKQHKP-UHFFFAOYSA-N	168.598	2.769	30	30	AFEC	
C#Cc1ccccc1C(C)C	62605395	WHDJBWFKMSCTKZ-UHFFFAOYSA-N	144.217	2.791	30	30	AFEC	
C=C1CCCCCC1	70233063	XJYOAWSHIQNEGC-UHFFFAOYSA-N	110.200	2.897	30	30	AFEC	
C[C@@H]1C[C@@H]2CCCCC2=CC1=O	6031409	XOJADZURPUVMRO-BDAKNGLRSA-N	164.248	2.712	30	30	AFEC	
CCCCCCCCNCN=O	138087866	WXRKWWPCNFRQKI-UHFFFAOYSA-N	172.272	2.660	30	30	AFEC	
Cc1cc(C)cc(CS)c1	19420781	USZCENBBGPLSRD-UHFFFAOYSA-N	152.262	2.733	30	30	AFEC	in-vitro
C=C(C)c1cccc(F)c1	82762068	RSKZYVKOUASPDU-UHFFFAOYSA-N	136.169	2.859	30	30	AFEC	
C=C(C)C[C@@H](C)C[C@H](C)C(=O)O	148976301	ANUDYLJBQHYVFF-BDAKNGLRSA-N	170.252	2.700	30	30	AFEC	
C(=N/c1ccccc1)\c1cccnc1	571275	BMROZNZIAYCBGB-GXDHUFHOSA-N	182.226	2.832	30	30	AFEC	
c1ccc2c([C@@H]3CO3)coc2c1	34408156	FFGPJPDOBWTBFB-JTQLQIEISA-N	160.172	2.504	30	30	AFEC	
Cc1cc(C#N)ccc1OC(C)C	36194373	VFZZOEOIOLTOEE-UHFFFAOYSA-N	175.231	2.654	30	30	AFEC	
C=CCc1nc2ccccc2nc1C	39115066	UWKRGMFKUUIOJR-UHFFFAOYSA-N	184.242	2.667	30	30	AFEC	
C[C@H]1C[C@H]2CCCCC2=CC1=O	6066676	XOJADZURPUVMRO-DTWKUNHWSA-N	164.248	2.712	30	30	AFEC	
C=C[C@H](C)CC(=C)C	139925646	AOROGCCGDATQAN-QMMMGPOBSA-N	110.200	2.775	30	30	AFEC	
CC(C)COc1cccc(CC#N)c1	140674661	APCKDAHALFKKJL-UHFFFAOYSA-N	189.258	2.787	30	30	AFEC	in-vitro
COc1ccc(C)cc1N=[N+]=[N-]	39268178	UPVOULLTYPCARK-UHFFFAOYSA-N	163.180	2.945	30	30	AFEC	
CC(C)(C)[C@@]12CCCC[C@@H]1O2	21988452	YMFPKAVXZRTGRZ-WCBMZHEXSA-N	154.253	2.744	30	30	AFEC	
c1cc([C@@H]2CO2)c2occc2c1	34412657	ZNILXSHYEVKFAU-VIFPVBQESA-N	160.172	2.504	30	30	AFEC	
C=C(CO)[C@H](C)CC(C)(C)C	6036130	XSBHPGJXCJMNNT-MRVPVSSYSA-N	156.269	2.607	30	30	AFEC	
C=CCOc1ccccc1OCC	1995243	UCMXTTKAPKCTNV-UHFFFAOYSA-N	178.231	2.650	30	30	AFEC	
CC1=C(O)/C(=N/O)[C@@H](C(C)C)CC1	104378646	QMTPEVQEOGPPGW-ITCPUHJZSA-N	183.251	2.715	30	30	AFEC	
CC#Cc1ccc(Br)cc1	116811414	ZXEYXWFEAUAXQG-UHFFFAOYSA-N	195.059	2.821	30	30	AFEC	in-vitro
CC1(C)COc2ccccc2[C@H]1C#N	260981055	WCZCWBZOXLGJMY-SNVBAGLBSA-N	187.242	2.712	30	30	AFEC	
C=C(C)[C@@]1(C)CC[C@@H](C)CC1=O	32149032	MIZDPYBNDZVDLH-MWLCHTKSSA-N	166.264	2.958	30	30	AFEC	
N#CC1(c2ccnc(Cl)c2)CCC1	261250224	GJHZULPWRXKWOS-UHFFFAOYSA-N	192.649	2.680	30	30	AFEC	
CCC[C@](C)(S)CC	33606418	AAKKPKDORDWLSG-SSDOTTSWSA-N	132.272	2.885	30	30	AFEC	
C=CCCC(F)(F)Br	141017964	HSVBKQUTKRVGLI-UHFFFAOYSA-N	185.011	2.940	30	30	AFEC	
C=C(C)C1CCCC1	2600033	RELYPKCGIXTXRN-UHFFFAOYSA-N	110.200	2.753	30	30	AFEC	
CC1=C[C@@H](C)[C@@H](C#N)CC1	6030566	NJHNAANHFUISPQ-RKDXNWHRSA-N	135.210	2.502	30	30	AFEC	
CCCCCCCc1n[nH]c(=S)[nH]1	95864086	XTWRQARBVPMUPP-UHFFFAOYSA-N	199.323	2.980	30	30	AFEC	
COC(=O)CCCCCCCCC#N	13433583	UBTPEKWVYHMKKE-UHFFFAOYSA-N	197.278	2.804	30	30	AFEC	
N#Cc1ccccc1-c1cccc(N)c1	1257934	GGJLSLOHVMYBDP-UHFFFAOYSA-N	194.237	2.807	30	30	AFEC	
CC(=NO)[C@@H]1C[C@@H]1c1ccc(F)cc1	382117636	LZZVLKBPGRAIAO-WDEREUQCSA-N	193.221	2.779	30	30	AFEC	
C/C(=C\C[C@H](C)C=O)C(C)C	5358132	XHOFTJRCBBQRFB-CMWXKVOJSA-N	154.253	2.814	30	30	AFEC	
N#Cc1cccc(Cl)c1S	75558323	XUBDWZBNGLESRR-UHFFFAOYSA-N	169.636	2.500	30	30	AFEC	
C#C[C@H]1CCCC(C)(C)C1	116065950	UHYAGWCHTOTKJS-VIFPVBQESA-N	136.238	2.836	30	30	AFEC	
C=CCC1(CC(=O)O)CCCC1	218151317	NTAHMTOZTARIBR-UHFFFAOYSA-N	168.236	2.598	30	30	AFEC	
N#C[C@H](c1ccccc1)C(F)(F)F	71610854	GTTJSBZHRDAELL-MRVPVSSYSA-N	185.148	2.856	30	30	AFEC	in-vitro
N#Cc1ccc(Cl)c2cnccc12	82768432	HFTNMUIHUJISBT-UHFFFAOYSA-N	188.617	2.760	30	30	AFEC	
C=C[C@](C)(CO)CC=C(C)C	32215308	JTJTYGUNUFOHNA-JTQLQIEISA-N	154.253	2.527	30	30	AFEC	
C=CC1(OC(=O)CC)CCCCC1	38609884	KGTIWUFIPKHBSE-UHFFFAOYSA-N	182.263	2.829	30	30	AFEC	
CCCCCCCCCOCC=O	60257679	SMXFPNDYEFSMBP-UHFFFAOYSA-N	186.295	2.953	30	30	AFEC	
C=CC[C@@H](C)NCc1ccccc1	75565729	XNFSJJMFFMCCMG-LLVKDONJSA-N	175.275	2.741	30	30	AFEC	
N#CCC[C@@H](F)C(=O)c1ccccc1	39055148	JNJAJYRQWUFBBD-SNVBAGLBSA-N	191.205	2.511	30	30	AFEC	
C=CC[C@H]1C[C@H]2C=C[C@H]1C2	113202044	UAKPCRIFCXQISY-UTLUCORTSA-N	134.222	2.775	30	30	AFEC	
CCCCCCCc1c(O)n[nH]c1C	2148262	QQDFYUMPZQQGTL-UHFFFAOYSA-N	196.294	2.937	30	30	AFEC	
CCCCC[C@@H](C)C#N	2003246	DPGVNSDPGIWYQK-MRVPVSSYSA-N	125.215	2.726	30	30	AFEC	
CCCCCCCCN(C)C(C)=O	100295942	ZQIMLTGSNPWLOO-UHFFFAOYSA-N	185.311	2.825	30	30	AFEC	
CCCCC[C@@H](C)S	15272291	DAZNOIJJVKASGS-SSDOTTSWSA-N	132.272	2.885	30	30	AFEC	endogenous,in-man
C=CC[C@](C)(CO)c1ccccc1	33607105	STSNKLAYQBTGNG-GFCCVEGCSA-N	176.259	2.513	30	30	AFEC	
COc1ccc(N=[N+]=[N-])c(F)c1	390822234	YQPAPMJGBBYMMH-UHFFFAOYSA-N	167.143	2.776	30	30	AFEC	
C=C[C@H](C)[C@H]1CC1(C)C	138913291	HRPHMXVIOTYCKL-JGVFFNPUSA-N	124.227	2.855	30	30	AFEC	
CCCCCCCC(=O)S	2047528	PDEYSNPCEJMIMW-UHFFFAOYSA-N	160.282	2.803	30	30	AFEC	
O=C1C(F)=CCCc2ccccc21	238676557	JJAKWNFBACEECQ-UHFFFAOYSA-N	176.190	2.669	30	30	AFEC	
CCCC[C@H](CC)CNCCC#N	38636423	CNMWHDXYWDRZLD-NSHDSACASA-N	182.311	2.706	30	30	AFEC	
C=C(C)[C@@H]1CC(=O)[C@@H](C)[C@H](CC#N)C1	4114346	QQPHRURVHPZOGV-AXFHLTTASA-N	191.274	2.708	30	30	AFEC	
Cc1ccc(-c2c[nH]cc2C#N)cc1	34110689	JMKOPUWHEINMLK-UHFFFAOYSA-N	182.226	2.862	30	30	AFEC	
C=CC[C@@H]1C=CCCC1	111332440	RGURBRHZWFDJBM-SECBINFHSA-N	122.211	2.919	30	30	AFEC	
C=C(C)[C@H]1CC[C@H](C)[C@@H](OC=O)C1	38645110	ZCRWAIVGYMUKPX-DCAQKATOSA-N	182.263	2.540	30	30	AFEC	
CS/C(S)=N/Nc1ccccc1	6019628	SZCVCDOFDCMDRN-UHFFFAOYSA-N	198.316	2.662	30	30	AFEC	
N#C[C@]1(c2ccccc2)C[C@H](N=[N+]=[N-])C1	725343511	UMOQKPIRRUTVKH-XYPYZODXSA-N	198.229	2.921	30	30	AFEC	
SCCSc1ccccc1	26509739	HABQRYRMGGTZFS-UHFFFAOYSA-N	170.302	2.709	30	30	AFEC	
C#Cc1ccc(C)c(Cl)c1	62605387	IZEVFIIDKFZMIU-UHFFFAOYSA-N	150.608	2.630	30	30	AFEC	
C[C@H](C#N)[C@@H](O)c1ccc(Cl)cc1	85885216	SCKJAJFJJUEPSL-GMSGAONNSA-N	195.649	2.533	30	30	AFEC	
C=C1C[C@@H]2C[C@H](C1)C2(C)C	96332287	AKTVSHXUPUGPRY-DTORHVGOSA-N	136.238	2.999	30	30	AFEC	
C=CCC(C)(C)[C@H](O)c1cccnc1	15042276	BERLWBNXJMVXAJ-LLVKDONJSA-N	191.274	2.717	30	30	AFEC	
C[C@]12CCC[C@](C)(CC1)C2=NO	6032266	RADAAKRXEPVXBU-AOOOYVTPSA-N	167.252	2.807	30	30	AFEC	endogenous,in-man
C=C(Br)C(C)(C)C	1766622	XGMLKGHOPUBSND-UHFFFAOYSA-N	163.058	2.941	30	30	AFEC	in-vitro
C=C(/C=N/N(CC)CC)C(C)C	38822690	WQOIIQRGAJMOOT-DHZHZOJOSA-N	168.284	2.526	30	30	AFEC	
SCCc1c[nH]c2ccccc12	39189761	CLQAPWVEHNTJLC-UHFFFAOYSA-N	177.272	2.640	30	30	AFEC	
CC(C)(C)/C=N/[S@@](=O)C(C)(C)C	136993385	KSDPTRLKNUQIOO-OFFHKIPUSA-N	189.324	2.566	30	30	AFEC	
CN=C1[C@H]2CC[C@@H](C2)C1(C)C	2265296172	PDAOQWRAHRESSJ-YUMQZZPRSA-N	151.253	2.513	30	30	AFEC	
CC(C)[C@H]1C[C@H]2CC[C@H]1[C@@H](C=O)C2	256081266	HKKOMSBKTRIPJO-WHOHXGKFSA-N	180.291	2.894	30	30	AFEC	
C=CCN[C@@H](C)C[C@@H]1C=CCC1	1996505	FQVVVAOZYAATRD-WDEREUQCSA-N	165.280	2.507	30	30	AFEC	
C=C(C)[C@@H]1CC(=O)C(C)=C(C)C1	34115436	CNIGYRRBFLTZNO-JTQLQIEISA-N	164.248	2.878	30	30	AFEC	
CCCC#CCC(C)C	96331879	MBLOALSHICMMKJ-UHFFFAOYSA-N	124.227	2.836	30	30	AFEC	
C=C[C@](C)(O)C[C@@H]1C[C@H]2CC[C@H]1C2	102232649	RQHMVOAGVWAULK-BJDJZHNGSA-N	180.291	2.750	30	30	AFEC	
C=C(CC)c1ccccn1	33638465	UMRYOLDOKZBWKJ-UHFFFAOYSA-N	133.194	2.505	30	30	AFEC	
N#C[C@@H](F)c1ccc(Cl)cc1	39017517	SJLJLKAHRVQJOR-MRVPVSSYSA-N	169.586	2.874	30	30	AFEC	in-vitro
C=C1Cn2c(nc3ccccc32)S1	95923310	IURHYWGGVVRIAB-UHFFFAOYSA-N	188.255	2.656	30	30	AFEC	
C#CCCC#CCCCCC	100036581	CKKFRXDKWZPFTD-UHFFFAOYSA-N	148.249	2.984	30	30	AFEC	
C=CCCc1ccncc1C	39051868	LCUNOPHVIHVOLG-UHFFFAOYSA-N	147.221	2.509	30	30	AFEC	
C=C=CC(C)(C)C=C	111345246	TVHRYPGHCFZCEZ-UHFFFAOYSA-N	108.184	2.540	30	30	AFEC	
C[C@@H](C#N)c1nc2ccccc2s1	196844628	HBFODRKNDXOVTJ-ZETCQYMHSA-N	188.255	2.923	30	30	AFEC	
C=C(C)c1ccc(F)cc1F	67176093	XSROFNLUQOGWON-UHFFFAOYSA-N	154.159	2.998	30	30	AFEC	
C1#Cc2cccc3cccc1c23	96331952	PYAXTQBNCAUHPF-UHFFFAOYSA-N	150.180	2.553	30	30	AFEC	
C#CC1=CCCCC1(C)C	95923671	PACPXPMVCDQJLV-UHFFFAOYSA-N	134.222	2.756	30	30	AFEC	
C=C(C)[C@H]1CC=C(C)/C(=N/OC)C1	33845179	RFVBREOOHOLCLZ-IUZMTQGWSA-N	179.263	2.921	30	30	AFEC	
N#Cc1ccc(CN=[N+]=[N-])c(F)c1	42390362	ADMKTJUEGNLANC-UHFFFAOYSA-N	176.154	2.508	30	30	AFEC	in-vitro
CC(C)C(=O)c1cc(F)cc(C#N)c1	72233124	WVBMGYORFGRMRX-UHFFFAOYSA-N	191.205	2.536	30	30	AFEC	
C=CC(=C)CCCC(C)(C)OC=O	33606034	ZIGSZAHSKNQFRB-UHFFFAOYSA-N	182.263	2.851	30	30	AFEC	
C[C@@]1(C#N)CCCC(F)(F)C1	261152823	SPWMJBVDSVYFAS-SSDOTTSWSA-N	159.179	2.726	30	30	AFEC	
CCc1oc2ccccc2c1C=NO	254746350	BUKQODPEAREPPX-UHFFFAOYSA-N	189.214	2.803	30	30	AFEC	
C=C(C)[C@H]1CC=C(CCOC=O)CC1	38656554	MWRMRYJSPYVDAV-LBPRGKRZSA-N	194.274	2.852	30	30	AFEC	
COc1ccc(C#N)c(N=[N+]=[N-])c1	88131437	STFNOVGTUUAZRM-UHFFFAOYSA-N	174.163	2.509	30	30	AFEC	
CC(C)c1ccc(CCC=O)cc1	1849808	RLEFOSDUWZYGOS-UHFFFAOYSA-N	176.259	2.942	30	30	AFEC	endogenous,in-man
C=C(C)C[C@@H](N)Cc1ccccc1	5601350	GGFBBNNMPZFSHF-GFCCVEGCSA-N	175.275	2.523	30	30	AFEC	
C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC=O	31372264	PPCFFEDGKDEJFV-VWYCJHECSA-N	182.263	2.540	30	30	AFEC	
C=C[C@@](C)(CC=C(C)C)[C@@H](C)O	33608562	VLWIAHOZUQCLJS-MNOVXSKESA-N	168.280	2.916	30	30	AFEC	
C=CC(C)(C)/C=C/C(C)(C)O	5355869	CSMMFGCGBLZIJE-BQYQJAHWSA-N	154.253	2.526	30	30	AFEC	biogenic,in-vitro
CC1(C)C(=NO)[C@@]2(C)CC[C@@H]1C2	383587362	POYGWXWGOBEMAT-XCBNKYQSSA-N	167.252	2.663	30	30	AFEC	
CNc1ccc(N=[N+]=[N-])cc1	238334858	BYNLGZUMKBZHBC-UHFFFAOYSA-N	148.169	2.670	30	30	AFEC	
C=CC(=O)CCCCCC	2510298	HILCQVNWWOARMT-UHFFFAOYSA-N	140.226	2.712	30	30	AFEC	
C=CC(=C)CCC(=O)C(=C)C	5158152	YZWOKWMEQQCMRN-UHFFFAOYSA-N	150.221	2.654	30	30	AFEC	
Cc1ccc([C@H](C)C=O)cc1C	32006095	NDBYYXUPCHLAHB-SNVBAGLBSA-N	162.232	2.606	30	30	AFEC	
N#C[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	103839277	IUOQVUZRLHVXPM-MFDAYCCISA-N	161.248	2.582	30	30	AFEC	
N#C[C@@H]1CC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]12	256080732	IUOQVUZRLHVXPM-LADJIXMOSA-N	161.248	2.582	30	30	AFEC	
CC(=O)/C=C(\C)CC(C)(C)C	17410601	YQNTTZALAZYHKN-SOFGYWHQSA-N	154.253	2.958	30	30	AFEC	
C#CCCCCC#Cc1ncccc1C	34883504	JZSZNHGLWRACAB-UHFFFAOYSA-N	197.281	2.935	30	30	AFEC	
C#Cc1ccc(OC2CCC2)cc1	238006917	VTGJCMVCKAUMPS-UHFFFAOYSA-N	172.227	2.599	30	30	AFEC	
CCC(=CC(=O)C(C)C)CC	2005918	UVQXYCRUJXLCFT-UHFFFAOYSA-N	154.253	2.958	30	30	AFEC	
CSc1c[nH]c2ccc(C#N)cc12	82047073	ZJBYBOPBZJVZJB-UHFFFAOYSA-N	188.255	2.761	30	30	AFEC	
C=C(CCCCC)C(C)=O	1850211	VBZQKPYXKJXTHZ-UHFFFAOYSA-N	140.226	2.712	30	30	AFEC	endogenous,in-man
C=C[C@@H](C)CC[C@H](O)C(=C)C	6020645	TYASLDPXCAROPT-ZJUUUORDSA-N	154.253	2.526	30	30	AFEC	
C#CCc1ccc(Cl)cc1	88189340	GNZUKUHRXXDNFS-UHFFFAOYSA-N	150.608	2.516	30	30	AFEC	
C=CC1(B2OC(C)(C)C(C)(C)O2)CC1	2265360029	BZCZSKPPORXVPG-UHFFFAOYSA-N	194.083	2.799	30	30	AFEC	
C=C[C@@H](CC=O)c1ccccc1	1850913	XQTAGXUFCZLHIQ-JTQLQIEISA-N	160.216	2.545	30	30	AFEC	endogenous,in-man
C=C1C=CCC(C)(C)[C@@H]1C(=O)OCC	5856859	DOVGPJULTGXWJT-JTQLQIEISA-N	194.274	2.708	30	30	AFEC	
CC(C)(C)[C@]12CCCC[C@H]1O2	21988454	YMFPKAVXZRTGRZ-SCZZXKLOSA-N	154.253	2.744	30	30	AFEC	
CCCCC1=C(Cl)C(=O)C1	39125450	DOAMFMHAHPYKEZ-UHFFFAOYSA-N	158.628	2.642	30	30	AFEC	
CC(C)(C)[C@]12CCCC[C@@H]1O2	100034661	YMFPKAVXZRTGRZ-WPRPVWTQSA-N	154.253	2.744	30	30	AFEC	
C#Cc1cccc2sccc12	89195301	QNIPYSRYYARLNY-UHFFFAOYSA-N	158.225	2.883	30	30	AFEC	
SCCc1ccccc1Cl	34353767	TZMSNXHKWBFVME-UHFFFAOYSA-N	172.680	2.812	30	30	AFEC	
C=C(C)[C@](C)(Cl)C(=O)C1CCC1	39055065	NJHWQWRNZFCQTG-JTQLQIEISA-N	186.682	2.929	30	30	AFEC	
Cc1ccc(N=[N+]=[N-])cc1[N+](=O)[O-]	87667252	XZUGWAIKMKZUFH-UHFFFAOYSA-N	178.151	2.845	30	30	AFEC	
C=C[C@H](C)[C@H]1CNc2ccccc2N1	39115330	AKXJTFPPYKSUNO-JOYOIKCWSA-N	188.274	2.715	30	30	AFEC	
C=C(C)C[C@H](C)C[C@@H](C)C(=O)O	148976087	ANUDYLJBQHYVFF-DTWKUNHWSA-N	170.252	2.700	30	30	AFEC	
N#Cc1cccc(S)c1Cl	238666496	IYPGPQWGVZPWQA-UHFFFAOYSA-N	169.636	2.500	30	30	AFEC	
C[C@]12C[C@@H]3[C@H]4CC[C@@H](C4)[C@H]3C[C@@H]1O2	256428027	KSXHZKMRNVQVIE-URIQBSJHSA-N	178.275	2.600	30	30	AFEC	
C=C[C@@H](C)C[C@@H](C)C(=O)CC	5818704	BOBHRIZDBFPAKV-RKDXNWHRSA-N	154.253	2.814	30	30	AFEC	
C1CCCCC2(CCC1)CO2	39326025	FNPDAFYLFPVXDE-UHFFFAOYSA-N	154.253	2.890	30	30	AFEC	
CCCC[C@@H](CC)CNCCC#N	38636421	CNMWHDXYWDRZLD-LLVKDONJSA-N	182.311	2.706	30	30	AFEC	
C=C1C[C@@H](C(C)=O)CC1(C)C	39069903	IBSAGTOJNDZQPJ-SECBINFHSA-N	152.237	2.568	30	30	AFEC	
Cc1cc(C)cc([C@H](C)C#N)c1	84329552	SMOOFCKTFSMXGE-SNVBAGLBSA-N	159.232	2.931	30	30	AFEC	
CCc1ccc(CS)cc1	49961511	DRNRNRPJNRQTKC-UHFFFAOYSA-N	152.262	2.679	30	30	AFEC	
C=CCCC(=O)COc1ccccc1	70593549	UYSHTSJVMDAOCO-UHFFFAOYSA-N	190.242	2.601	30	30	AFEC	
C=C(C)C(=O)OCCCCC(C)C	38656937	PBBKPPMXXHOGTE-UHFFFAOYSA-N	184.279	2.932	30	30	AFEC	
C#Cc1cccc(C(F)(F)F)c1C	606258934	ASMMSGDGODJHTE-UHFFFAOYSA-N	184.160	2.995	30	30	AFEC	
C=C[C@H](C)[C@@H]1C=CCC[C@H]1C=O	256080714	FZOJSMSNVKNZQH-DCAQKATOSA-N	164.248	2.590	30	30	AFEC	
C=C[C@@H](C)[C@@H]1CC1(C)C	138913166	HRPHMXVIOTYCKL-SFYZADRCSA-N	124.227	2.855	30	30	AFEC	
C[C@@H](C=O)[C@H](C)CC(C)(C)C	6036134	COJYJCJUBHUSDJ-BDAKNGLRSA-N	156.269	2.894	30	30	AFEC	
C=C[C@@H](C)C[C@H](O)CC(C)C	33637443	GXRZVRGDJQMNEL-NXEZZACHSA-N	156.269	2.606	30	30	AFEC	
CC(C)c1ccc(Cl)nc1C#N	261192109	OPHOEXONOFZKPS-UHFFFAOYSA-N	180.638	2.730	30	30	AFEC	
C=CC[C@@H](CC)N=[N+]=[N-]	98209989	WVPBGFJRFSDWNJ-ZCFIWIBFSA-N	125.175	2.651	30	30	AFEC	
CC[C@](C)(C#N)/N=N/C(C)(C)C	5954679	JZDHUYKBYNFYAB-JFJDQEMCSA-N	167.256	2.929	30	30	AFEC	
C/C=C/C=N/c1ccc(C(=O)O)cc1	223688956	WNYPTHXSJOPGHZ-NQPRBDNZSA-N	189.214	2.663	30	30	AFEC	
CC1=C[C@@H](C=O)CC(C)(C)C1	33607955	YONAHFYUNJWCOX-SECBINFHSA-N	152.237	2.568	30	30	AFEC	
Cc1[nH]c(=S)c(C#N)c(C)c1Cl	35822692	KEJRXJSWOQLISC-UHFFFAOYSA-N	198.678	2.886	30	30	AFEC	
C[C@H](C#N)c1nc2ccccc2s1	196844640	HBFODRKNDXOVTJ-SSDOTTSWSA-N	188.255	2.923	30	30	AFEC	
C=CC(=C)CC[C@H]1OC1(C)C	5765551	DQGZGGZXMOFHLB-SECBINFHSA-N	152.237	2.686	30	30	AFEC	biogenic,in-vitro
C[C@H]1C[C@@H]2CCCCC2=CC1=O	6038001	XOJADZURPUVMRO-IUCAKERBSA-N	164.248	2.712	30	30	AFEC	
CC(C)(C)C#CC(=O)c1ccccc1	22004610	JKMPVFBNTHUBPK-UHFFFAOYSA-N	186.254	2.919	30	30	AFEC	
CC(=O)/N=C/C1CCCCCCC1	137931251	UVQSLOGBLLOZRB-FMIVXFBMSA-N	181.279	2.964	30	30	AFEC	
C=C(C)C[C@](C)(O)CCC	32225701	LGIOTEKOCNBIKO-SECBINFHSA-N	142.242	2.504	30	30	AFEC	
C=C1CCCCC1=C	59077879	DYEQHQNRKZJUCT-UHFFFAOYSA-N	108.184	2.673	30	30	AFEC	
N#C[C@H](F)c1ccc(Cl)cc1	39017518	SJLJLKAHRVQJOR-QMMMGPOBSA-N	169.586	2.874	30	30	AFEC	in-vitro
Cc1ccc(CC#N)c(Cl)c1	44368910	IMZZLMQVCNCGLX-UHFFFAOYSA-N	165.623	2.715	30	30	AFEC	
N#C[C@H]1CCCCC(F)(F)C1	307692675	UHCTZGQPCOTRNI-ZETCQYMHSA-N	159.179	2.726	30	30	AFEC	
N#CC1(c2ccccc2)CC(N=[N+]=[N-])C1	725378610	UMOQKPIRRUTVKH-UHFFFAOYSA-N	198.229	2.921	30	30	AFEC	
C=CCCOc1ccc(C#N)c(C)c1	39090304	OGTFGRXMJBDIKL-UHFFFAOYSA-N	187.242	2.822	30	30	AFEC	
C=C[C@H](N)c1ccc(OC(C)C)cc1	83982272	JSZZCRVTFAXNFI-LBPRGKRZSA-N	191.274	2.660	30	30	AFEC	
SCCC1CCCCC1	84426426	YXDGZCLTJURFAT-UHFFFAOYSA-N	144.283	2.887	30	30	AFEC	
CC[C@@H](C)/C(=N/O)c1ccccc1	13466726	ZWXGJRIWYWRUFF-NPAAXYOMSA-N	177.247	2.911	30	30	AFEC	
C=C[C@](C)(O)CCCCC	2014866	DRKRLMZMGTWUSQ-VIFPVBQESA-N	142.242	2.504	30	30	AFEC	
CC1=C[C@H](C=O)CC(C)(C)C1	33607956	YONAHFYUNJWCOX-VIFPVBQESA-N	152.237	2.568	30	30	AFEC	
CC[C@H](C)[C@@H](C)[C@H](C)CC=O	387966727	MYIGAUAIHYNHQT-IVZWLZJFSA-N	156.269	2.894	30	30	AFEC	
Cc1nc(N=[N+]=[N-])sc1C	32211998	KYHKEAJIBRHLJZ-UHFFFAOYSA-N	154.198	2.702	30	30	AFEC	
N#Cc1ccccc1-c1ccc(N)cc1	1259434	IKAWYCDFPYMOQO-UHFFFAOYSA-N	194.237	2.807	30	30	AFEC	
CC1=C[C@H](C)[C@@H](C#N)CC1	6037289	NJHNAANHFUISPQ-DTWKUNHWSA-N	135.210	2.502	30	30	AFEC	
CC(C)(C#N)c1cc(F)cc(F)c1	49350916	JKBHAHDMAXYOFM-UHFFFAOYSA-N	181.185	2.766	30	30	AFEC	
[N-]=[N+]=Nc1ccc([N+](=O)[O-])cc1F	87667422	XOMKDPYLDUIACI-UHFFFAOYSA-N	182.114	2.676	30	30	AFEC	
CC(F)(F)C(C)(C)CC#N	606243957	ZGIVIBCSVIQEHK-UHFFFAOYSA-N	147.168	2.581	30	30	AFEC	
CC1(C)COc2ccccc2[C@@H]1C#N	260981052	WCZCWBZOXLGJMY-JTQLQIEISA-N	187.242	2.712	30	30	AFEC	
N#CC(C1CCC1)C1CCC1	213714384	FCDWEAAUGOOYOT-UHFFFAOYSA-N	149.237	2.726	30	30	AFEC	in-vitro
C=C[C@@H](C)CC[C@@H](O)C(=C)C	6020657	TYASLDPXCAROPT-NXEZZACHSA-N	154.253	2.526	30	30	AFEC	
CC1=CCC[C@H]2O[C@]2(C)CC1	111905028	PMKMRZHIBHVJKA-NXEZZACHSA-N	152.237	2.664	30	30	AFEC