smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)[C@@H](N)CCC#N	39057853	ASILPPKRZQUBAH-LURJTMIESA-N	156.185	0.181	30	30	ACEC	
CC1=C(O)C(=O)[C@@](C)(O)CC1	39059823	NVSFDSNSPJABME-QMMMGPOBSA-N	156.181	0.932	30	30	ACEC	
SCCc1cnc[nH]1	80545537	JBBUEBWVZMFLQO-UHFFFAOYSA-N	128.200	0.882	30	30	ACEC	
CC(=O)/N=C1/C=CC=C[C@H]1N	95923422	QPAXHVBDSXWEIY-JAGWFPCYSA-N	150.181	0.427	30	30	ACEC	
O/N=C1/CCN2CCC[C@H]1C2	100231526	VECBWSLHIVMMCW-RDONPILCSA-N	154.213	0.932	30	30	ACEC	
CC1=CCC2(OCCO2)C1=O	223470496	CNYVLPJMLQBZSA-UHFFFAOYSA-N	154.165	0.649	30	30	ACEC	
ON=C[C@H]1CCOC1	252470054	UYVDJDYHRFRZNM-RXMQYKEDSA-N	115.132	0.483	30	30	ACEC	
N#Cc1ccc[n+]([O-])c1Cl	38324840	CTNFQCVVTPMGIW-UHFFFAOYSA-N	154.556	0.845	30	30	ACEC	
C#C[C@@H](C)NCC	78731232	QLRHZFZGPBVQQS-ZCFIWIBFSA-N	97.161	0.618	30	30	ACEC	
SC[C@@H]1CCOC1	86895291	JRKNQYISGWCMNB-RXMQYKEDSA-N	118.201	0.953	30	30	ACEC	
CC(C)(C#N)CCO	83639375	UWJKJTAFQCZBLA-UHFFFAOYSA-N	113.160	0.919	30	30	ACEC	
CCO[C@@H](C#N)[C@H]1CCOC1	85090598	SUWKMRZQXXQNEK-YUMQZZPRSA-N	155.197	0.952	30	30	ACEC	
C#CC[C@@]1(C(=O)O)CCCOC1	222279551	YCPKQHAVRDWQIN-SECBINFHSA-N	168.192	0.891	30	30	ACEC	
CCOC(=O)[C@]1(C#N)CCNC1	306616259	QAUMPVFWTOKLKK-QMMMGPOBSA-N	168.196	0.053	30	30	ACEC	
N#Cc1cc(N)cnc1N	37759030	GKMXOWBTHCYDGI-UHFFFAOYSA-N	134.142	0.118	30	30	ACEC	in-vitro
N#Cc1cccc(NC2CNC2)c1	84416089	FZWHLDQYIGVBKI-UHFFFAOYSA-N	173.219	0.942	30	30	ACEC	
C#Cc1nocc1C	221036320	VQQJFJRGHFMXNK-UHFFFAOYSA-N	107.112	0.964	30	30	ACEC	
O=CC12CCCN1CCC2	1859820	VVWRHELZTWIQIE-UHFFFAOYSA-N	139.198	0.814	30	30	ACEC	
C=CCN1C(=O)COC1=S	33611283	JXKVDYIOQSBMQG-UHFFFAOYSA-N	157.194	0.316	30	30	ACEC	
CNC1=NC=C(C(C)=O)CS1	39072647	CENOOERJWJNKOH-UHFFFAOYSA-N	170.237	0.782	30	30	ACEC	
C#CCO[C@H](C)C(=O)OC	238853532	JWBIJGCMAURQHW-ZCFIWIBFSA-N	142.154	0.198	30	30	ACEC	
CC(=O)/C=C(/C)CO	39067241	ZENGABJDJSKJCW-HYXAFXHYSA-N	114.144	0.514	30	30	ACEC	
C=C[C@H]1C[C@H]1C(=O)O	59518682	RITCJGIGTNSDKO-CRCLSJGQSA-N	112.128	0.893	30	30	ACEC	
C=CC[C@@]1(C(=O)OCC)CNCCO1	711621440	FCOHEYDECVOKAP-JTQLQIEISA-N	199.250	0.484	30	30	ACEC	
N#C[C@H](N)c1cccc(O)c1	19255175	ZBNZSUFWSZOXCU-QMMMGPOBSA-N	148.165	0.916	30	30	ACEC	
N#CCOC[C@H]1CCOC1	49690049	GGWGYYMFKNESMN-ZETCQYMHSA-N	141.170	0.563	30	30	ACEC	
N#Cc1cccnc1-n1cc(N)cn1	40516458	MZAYHZMRYJUWIO-UHFFFAOYSA-N	185.190	0.721	30	30	ACEC	in-vitro
NC(N)=N[C@@H]1CCOc2ccccc21	53278520	OEWUASFVGSTNQU-MRVPVSSYSA-N	191.234	0.784	30	30	ACEC	in-vitro
O[C@@H]1CC[C@@H]1S	306973495	XAOHFRSPQOTKFQ-DMTCNVIQSA-N	104.174	0.440	30	30	ACEC	
C=CCC[C@H](O)CO	16123974	WGTGQGJDNAGBCC-LURJTMIESA-N	116.160	0.306	30	30	ACEC	in-vitro
CCOC(=O)[C@H](C#N)[C@H](C)C#N	62718212	QQUMBAZXHHCNOC-RNFRBKRXSA-N	166.180	0.849	30	30	ACEC	in-vitro
COc1ccc2c(c1)NC(=O)[C@@H]2C=O	100057815	CLLHIWRIFVFCEA-MRVPVSSYSA-N	191.186	0.930	30	30	ACEC	
C#CC[C@H](C)NC	39642458	URJXDWOPIDOYLR-LURJTMIESA-N	97.161	0.618	30	30	ACEC	
C=CC1(N)CC1	104460146	WYPJWIYXOLKXCY-UHFFFAOYSA-N	83.134	0.664	30	30	ACEC	
C#C[C@@]1(C)CCCN1	85698432	ZQZMGGHFOQLPDL-ZETCQYMHSA-N	109.172	0.762	30	30	ACEC	
CCOC(C)=NO	242648395	QWKAVVNRCKPKNM-UHFFFAOYSA-N	103.121	0.831	30	30	ACEC	
N#Cc1ccncc1CO	35570014	HEUDRYLGFDXERG-UHFFFAOYSA-N	134.138	0.446	30	30	ACEC	
CC(C)(C)OC(=O)[C@@H](N)CCC#N	38363383	PCTIGLSQQPHTAW-ZETCQYMHSA-N	184.239	0.959	30	30	ACEC	
CC(=NN)c1cnccn1	242614821	PIJIICDDLHBJPF-UHFFFAOYSA-N	136.158	0.159	30	30	ACEC	
CC(=Nc1nc[nH]n1)[C@@H]1CCOC1=O	254878024	SHWHMSOYMXRBHU-LURJTMIESA-N	194.194	0.460	30	30	ACEC	
C#CC(C)(C)N1CN=C(SC)NC1	150738	FJQVFFDVRPDOKD-UHFFFAOYSA-N	197.307	0.937	30	30	ACEC	
N#Cc1cnc(OCC(F)F)cn1	96300650	OHDOCUCIEABPIN-UHFFFAOYSA-N	185.133	0.992	30	30	ACEC	in-vitro
O=C1CSC(=O)/C1=C/O	100208997	RFGHHNTWLZRTIB-HNQUOIGGSA-N	144.151	0.271	30	30	ACEC	
CNC(=S)N/N=C/c1cccnc1	137120	ZDXRMVFOANETBV-IZZDOVSWSA-N	194.263	0.509	30	30	ACEC	
CC(=O)C1=C(N)CCOC1	39069081	ULCGTCSMQCHAHG-UHFFFAOYSA-N	141.170	0.209	30	30	ACEC	
C#C[C@H](N)CCC	39188816	QCPOKUXLSVMAIW-LURJTMIESA-N	97.161	0.747	30	30	ACEC	in-vitro
CO[C@@H]1C[C@H](C=O)[C@@H](C)O1	145720502	HWTOMCWXNNJTIY-QYNIQEEDSA-N	144.170	0.583	30	30	ACEC	
C=C(C)COCC(=O)OC	21997275	UGTZQONBXVCMGO-UHFFFAOYSA-N	144.170	0.752	30	30	ACEC	
N#Cc1ccc(O)c(C(N)=O)c1	34350881	IRLLYCGYUULHAR-UHFFFAOYSA-N	162.148	0.363	30	30	ACEC	
C#C[C@H]1CCC(=O)N1C(C)=O	39048792	GVBCEUACPSPGHT-ZETCQYMHSA-N	151.165	0.157	30	30	ACEC	
N#CCOC[C@H]1CCCO1	19483848	YFPCODCXPLBMJS-SSDOTTSWSA-N	141.170	0.706	30	30	ACEC	
N#Cc1n[nH]nc1-c1ccco1	22004903	MMUYWKDMXZFQFT-UHFFFAOYSA-N	160.136	0.936	30	30	ACEC	
CCSCC=O	37633133	HFBNUVNBTPEIRY-UHFFFAOYSA-N	104.174	0.938	30	30	ACEC	in-vitro
C[C@H](/C(N)=N\O)n1ccnc1	43516397	DKPHUPIEWFKDPZ-RXMQYKEDSA-N	154.173	0.191	30	30	ACEC	in-vitro
C#CC/N=C(\NC#N)SC	3171135	AOQBTOKIEVBYSK-UHFFFAOYSA-N	153.210	0.409	30	30	ACEC	
C#CCC[C@H]1CO1	6744559	DLZKNEXLEIFZJI-LURJTMIESA-N	96.129	0.799	30	30	ACEC	in-vitro
N/N=C(\N)c1ccc(Cl)cc1	8552725	YDLIPQYFLCGAII-UHFFFAOYSA-N	169.615	0.919	30	30	ACEC	
CCc1nnc(N/C=N/O)s1	15906908	WJVMYNBFRCUZMS-UHFFFAOYSA-N	172.213	0.930	30	30	ACEC	
CCOC(=NC#N)OCC	34539856	TWUGFCKFSMKNDS-UHFFFAOYSA-N	142.158	0.896	30	30	ACEC	
N#CCSCCO	35116965	ZZCDCSOYEKXMGS-UHFFFAOYSA-N	117.173	0.235	30	30	ACEC	
COC(=O)N=C1C(=O)OCC1(C)C	396144029	YDOGBIBYYXXXPV-UHFFFAOYSA-N	185.179	0.777	30	30	ACEC	
N#C[C@H]1CN2CCCC[C@H]2CN1	238856008	UORUBVPFBOXVPV-IUCAKERBSA-N	165.240	0.336	30	30	ACEC	
N#Cc1ccnnc1F	259814849	LWEZIUMTWAWTNN-UHFFFAOYSA-N	123.090	0.487	30	30	ACEC	
C=CC[N+](C)(C)CCCN	33605235	MARTZABHRGCWDE-UHFFFAOYSA-N	143.254	0.598	30	30	ACEC	
COC(=O)c1nc(C)c(C)nc1C#N	39115461	WUNPHRVUCSJGOM-UHFFFAOYSA-N	191.190	0.752	30	30	ACEC	
CN[C@H]1CCC[C@H]1C#N	54822646	IJRFANCSEQXUNT-BQBZGAKWSA-N	124.187	0.898	30	30	ACEC	in-vitro
Cn1c(O)nc(Cl)c(C#N)c1=O	238854434	NRGGSKQJLCNFET-UHFFFAOYSA-N	185.570	0.011	30	30	ACEC	in-vitro
C=CCN(CC(C)=O)N=O	5159681	MATYBIXNDNXYMI-UHFFFAOYSA-N	142.158	0.745	30	30	ACEC	
C=CCCC[C@H](N)C(=O)OC	70592665	OXRDQNUTJYSPSW-ZETCQYMHSA-N	157.213	0.843	30	30	ACEC	
CC[C@H]1CCCOS1(=O)=O	145052997	DHPDUAMLNUJOTA-LURJTMIESA-N	164.226	0.905	30	30	ACEC	
C=CCC[C@@H](N)CO	70651522	XRZOFEYIXZMXAT-ZCFIWIBFSA-N	115.176	0.272	30	30	ACEC	
C=C(C)S(C)(=O)=O	139388765	AFTNWZALCIUXPO-UHFFFAOYSA-N	120.173	0.565	30	30	ACEC	
CC(=O)N(C)C(=S)/N=C/N(C)C	514251660	OHBDBZQEOIYLHS-VMPITWQZSA-N	187.268	0.340	30	30	ACEC	
C=CCOC[C@H](CO)OCC=C	5157836	BWDHJINUKACSDS-VIFPVBQESA-N	172.224	0.753	30	30	ACEC	
O=C([C@H]1CO1)N1CCCC1	39063998	XLRWPTPCOIBNNX-ZCFIWIBFSA-N	141.170	0.008	30	30	ACEC	
NC(N)=N[C@H]1CCOc2ccccc21	53278522	OEWUASFVGSTNQU-QMMMGPOBSA-N	191.234	0.784	30	30	ACEC	in-vitro
C#Cc1cnc(N)c(C)c1	209750177	GRKVWBAUJOWHCM-UHFFFAOYSA-N	132.166	0.954	30	30	ACEC	
O=[N+]([O-])c1ccc(/C=N/CCO)o1	2006895	ZYPBOGIEVIGGCO-VMPITWQZSA-N	184.151	0.599	30	30	ACEC	
SC[C@H]1CCNC1	60080543	AISXPGCHRYXEPF-YFKPBYRVSA-N	117.217	0.526	30	30	ACEC	
COc1cc2c(cc1OC)=C(C#N)C=2	224583755	UPYUPLRXJHGKRN-UHFFFAOYSA-N	187.198	0.172	30	30	ACEC	
N#C[C@@H]1CN2CCCC[C@H]2CN1	238856006	UORUBVPFBOXVPV-BDAKNGLRSA-N	165.240	0.336	30	30	ACEC	
Cc1[nH]c(=O)cc(O)c1C#N	33605245	OLTATMRIIFNCTG-UHFFFAOYSA-N	150.137	0.261	30	30	ACEC	
C#CC(C)(C)N1CCOC1=O	69680819	OERPJISRNHOYII-UHFFFAOYSA-N	153.181	0.850	30	30	ACEC	
N#CC[C@@H]1CNC(=O)C1	213543855	LHBWKHZXTZCMRG-YFKPBYRVSA-N	124.143	0.036	30	30	ACEC	
Cc1nonc1CS	23993717	IVMWTJJSPMORAH-UHFFFAOYSA-N	130.172	0.808	30	30	ACEC	
N#Cc1nc(F)c(F)nc1C#N	2265361401	CNVVKAQWSLHELD-UHFFFAOYSA-N	166.090	0.498	30	30	ACEC	
C=C1CN2C(=O)CC[C@]2(C(=O)O)C1	2265361403	DGCPXFOWDONHNP-SECBINFHSA-N	181.191	0.392	30	30	ACEC	
N#C[C@H]1COC(=O)O1	90755508	DNMSBVYZDQGYLU-VKHMYHEASA-N	113.072	0.045	30	30	ACEC	
CCO[S@](=O)OC	5650935	FMQCKJHUYDYTMA-ZETCQYMHSA-N	124.161	0.248	30	30	ACEC	
N#CC[S@](=O)c1ccccn1	95192	OHASVYVDVXMXCY-LLVKDONJSA-N	166.205	0.713	30	30	ACEC	
C=C[C@@H]1C[C@H](C(=O)OCC)C(=O)O1	1433153	GNWVYSGIMJKWCD-RNFRBKRXSA-N	184.191	0.667	30	30	ACEC	
COC(=O)c1nc(N=[N+]=[N-])n[nH]1	196246154	MSHJMHKWBFZBPP-UHFFFAOYSA-N	168.116	0.533	30	30	ACEC	
N#C[C@H]1C[C@H]1F	199318492	KWUDEALSRGHQIP-QWWZWVQMSA-N	85.081	0.868	30	30	ACEC	
N#CC[C@H](O)CN=[N+]=[N-]	35874348	HBRGVTLYZNPAFJ-BYPYZUCNSA-N	126.119	0.571	30	30	ACEC	
CC(=O)N(CC=O)C[Si](C)(C)C	196142277	PSARITZXJUEECA-UHFFFAOYSA-N	187.315	0.911	30	30	ACEC	
CN(C)C=Nc1ncccn1	254869010	ZSTLENJRVFDEDV-UHFFFAOYSA-N	150.185	0.698	30	30	ACEC	
SC[C@@H]1CCNC1	60080542	AISXPGCHRYXEPF-RXMQYKEDSA-N	117.217	0.526	30	30	ACEC	
COC(=O)CCCC#CCO	36437738	MJJQYDLZLSJJMW-UHFFFAOYSA-N	156.181	0.325	30	30	ACEC	in-vitro
Cc1cn(C)c(C#N)n1	39073510	XZIQDRZDOJLKLE-UHFFFAOYSA-N	121.143	0.600	30	30	ACEC	
SCC1OCCO1	34371316	GDBIKZDQPJKQBN-UHFFFAOYSA-N	120.173	0.289	30	30	ACEC	
C=CC[C@H]1NC(=O)C=C1OC	39059457	JSFCDDMCLAIWQT-ZCFIWIBFSA-N	153.181	0.591	30	30	ACEC	
C#Cc1cc(C)n(C)n1	39397949	MYFMCLJOACHARE-UHFFFAOYSA-N	120.155	0.710	30	30	ACEC	
COC1(OC)[C@H]2CC[C@H]1[C@H]1O[C@H]21	100276175	XMGXUDFCGKIQBW-RULNZFCNSA-N	170.208	0.783	30	30	ACEC	
C#C[C@@H](C)N1CCCNCC1	135158801	ZFWMBUOEQSOWLK-SECBINFHSA-N	152.241	0.303	30	30	ACEC	
COC(CC=O)OC	5701039	KXVQJIFNPZJOTG-UHFFFAOYSA-N	118.132	0.194	30	30	ACEC	
Cc1nc([N+](=O)[O-])c(C#N)n1C	26506568	UZZVJKPYKYWIAE-UHFFFAOYSA-N	166.140	0.508	30	30	ACEC	
Cn1c(C#N)ccc1CO	39078245	HXQHWOAPQICOMX-UHFFFAOYSA-N	136.154	0.389	30	30	ACEC	in-vitro
C=C1C[C@H](C)CNC1=O	39095775	FXXAMTSVUDYLTB-YFKPBYRVSA-N	125.171	0.699	30	30	ACEC	
C(C[C@H]1CO1)OCC[C@@H]1CO1	2023118	CMZHETMDWDVBCX-OCAPTIKFSA-N	158.197	0.581	30	30	ACEC	
N#Cc1cncc(N2CCOCC2)n1	2392091	FTPFHHUQTFUORM-UHFFFAOYSA-N	190.206	0.185	30	30	ACEC	
COC(=O)c1ccc(C#CCN)cc1	95629860	RQQVHBRUDOOTSI-UHFFFAOYSA-N	189.214	0.783	30	30	ACEC	
N#C[C@H](C(=O)O)C1CC1	104698680	KWQUZOFZLMKCNC-YFKPBYRVSA-N	125.127	0.621	30	30	ACEC	
NCC#Cc1cccc([N+](=O)[O-])c1	575537215	CIVCCSVRDQXMFF-UHFFFAOYSA-N	176.175	0.905	30	30	ACEC	
CCOC(=O)[C@H](C)NCCC#N	39058864	QJERSMYDZNFZDK-ZETCQYMHSA-N	170.212	0.441	30	30	ACEC	
COC(=O)[C@H]1CC(=O)C[C@H]1C#N	199947205	WABYAOXAHWGEGQ-FSPLSTOPSA-N	167.164	0.278	30	30	ACEC	
CC(C)(C=O)O[C@@H]1CCOC1	307108203	AUHQMVJCHGXYOH-SSDOTTSWSA-N	158.197	0.769	30	30	ACEC	
CC(C)(C)OC/C(N)=N/O	20516385	LHCOUEDHRCSJQW-UHFFFAOYSA-N	146.190	0.548	30	30	ACEC	in-vitro
CO[C@H]1C=CC(=O)C1	39119351	FXNNWSRLQNFYQI-LURJTMIESA-N	112.128	0.530	30	30	ACEC	
N#Cc1ncccc1CN	61656756	IDPMXPLSHKINGR-UHFFFAOYSA-N	133.154	0.412	30	30	ACEC	
C#C[C@H](CC)N(C)C	145248589	LEGWALYSAQWXPX-SSDOTTSWSA-N	111.188	0.960	30	30	ACEC	
Cc1cccn2c(=N)c(C#N)cnc12	34622200	JULFRPPLCPIYNN-UHFFFAOYSA-N	184.202	0.994	30	30	ACEC	
C[C@]1(CC#N)CCNC1	261329853	SOVXPUOFMZAZSW-ZETCQYMHSA-N	124.187	0.900	30	30	ACEC	
CC[C@@H](S)CN	5138505	PENUHZFHDGZEAP-SCSAIBSYSA-N	105.206	0.654	30	30	ACEC	
CCOC(=O)c1cc(C#N)nn1C	259791806	IUOHZYJALCPSQH-UHFFFAOYSA-N	179.179	0.468	30	30	ACEC	
N#CCN1C[C@@H]2CC[C@H](C1)O2	39080361	PITNRKHYRCVVLU-OCAPTIKFSA-N	152.197	0.373	30	30	ACEC	
N#Cc1[nH]c2ccccc2[n+]1[O-]	100044219	KQHSXODKKAYPPC-UHFFFAOYSA-N	159.148	0.673	30	30	ACEC	
C=C[C@H]1CCC(=O)N1C	34091454	CAMTXCZONDSTBR-LURJTMIESA-N	125.171	0.793	30	30	ACEC	
COC(=O)[C@@H]1CC=CC(=O)C1	136657325	AKPIJBFSCOEJSB-ZCFIWIBFSA-N	154.165	0.695	30	30	ACEC	
C#CC1(CC)OCCO1	39048902	QREKUUHBEHHZLG-UHFFFAOYSA-N	126.155	0.773	30	30	ACEC	
N#C[C@@H]1CCN(C2CC2)C1	61985695	LIPDWYAKNFFOBC-ZETCQYMHSA-N	136.198	0.994	30	30	ACEC	in-vitro
N#CCOCC(F)F	130633266	STZRUWAAFRDPLF-UHFFFAOYSA-N	121.086	0.792	30	30	ACEC	
C#CC1(N)CCN(C)CC1	685947387	KELIAAYNWBATFJ-UHFFFAOYSA-N	138.214	0.043	30	30	ACEC	
N#Cc1ccc(N2CCNCC2)cn1	88613681	QQWBSIVPIKMIJY-UHFFFAOYSA-N	188.234	0.363	30	30	ACEC	in-vitro
CCN1CCN(CC)[C@H](C=O)C1	95924147	CXEFEFLODGMEBZ-VIFPVBQESA-N	170.256	0.211	30	30	ACEC	
C#CCCC(=O)SCCNC(C)=O	2265385085	XJICBYQKLBAAPU-UHFFFAOYSA-N	199.275	0.796	30	30	ACEC	
CN1CCC2=CC(=O)C(=O)C=C21	39205578	AAKISOQUIWOBTP-UHFFFAOYSA-N	163.176	0.284	30	30	ACEC	
Cc1nc(/C(N)=N/O)cs1	4394477	SLZGQHLQOOLDIA-UHFFFAOYSA-N	157.198	0.546	30	30	ACEC	
C#CC(OC(C)=O)OC(C)=O	22002460	DMJKZMJMXFRIDU-UHFFFAOYSA-N	156.137	0.072	30	30	ACEC	
CCN1C(=N)/C(=N\OC)C(O)=NC1=O	38530127	QHNYQVOBANAFAW-RCHRYLDCSA-N	198.182	0.378	30	30	ACEC	
CN1C[C@@H](S)CC1=O	38995494	USUNCJIMTRQGFL-BYPYZUCNSA-N	131.200	0.147	30	30	ACEC	
C#C[C@H]1CC[C@H](CO)O1	39048861	NKTFGQNHOGPTFW-NKWVEPMBSA-N	126.155	0.160	30	30	ACEC	
O=C1C=N[C@H](S)S1	39134604	CLZLWWMCFNJWMN-GSVOUGTGSA-N	133.197	0.544	30	30	ACEC	
NC(N)=NCc1cccc([N+](=O)[O-])c1	6092547	OTUQBYYYTWBPMN-UHFFFAOYSA-N	194.194	0.368	30	30	ACEC	
N/C(=N/c1ccc(F)cc1)NO	13558690	IVFJUPFFVGHRSI-UHFFFAOYSA-N	169.159	0.751	30	30	ACEC	
C=C[C@@H]1CNCCO1	38548847	GYEQLVFBKDAMHD-ZCFIWIBFSA-N	113.160	0.161	30	30	ACEC	
O[C@@H]1CC[C@H]1S	306683702	XAOHFRSPQOTKFQ-QWWZWVQMSA-N	104.174	0.440	30	30	ACEC	
C=C(C)C(=O)OCCN1CCOC1	31475093	FGERRMPOTZKDOB-UHFFFAOYSA-N	185.223	0.395	30	30	ACEC	
CCNc1cnc(C#N)cn1	71177717	XVELTLCJSZCODZ-UHFFFAOYSA-N	148.169	0.780	30	30	ACEC	in-vitro
C=C(Cl)CS(N)(=O)=O	95218195	FSXJTMMORYBFSC-UHFFFAOYSA-N	155.606	0.027	30	30	ACEC	in-vitro
C=CCCC(=O)N1CC[C@@H](N)C1	54400970	RCMZLTISWWAHQD-MRVPVSSYSA-N	168.240	0.512	30	30	ACEC	
CCc1[nH]nc(N)c1C#N	18258720	OUKWXMBLFGLIOD-UHFFFAOYSA-N	136.158	0.426	30	30	ACEC	
CC(C)ON=[N+]([O-])CC(=O)O	252623563	OUHPLXFLIUKSGV-UHFFFAOYSA-N	162.145	0.374	30	30	ACEC	
NC/C(=N\O)c1ccc2c(c1)OCO2	12357099	KVUKFJRNPHKYHF-YRNVUSSQSA-N	194.190	0.552	30	30	ACEC	
C[C@@H](N)C(C)(C)C#N	91691030	UQSFIQSMBXEWAP-RXMQYKEDSA-N	112.176	0.883	30	30	ACEC	in-vitro
C=CCCCc1nc(N)nc(N)n1	5193378	DNROWNDXCCMFHU-UHFFFAOYSA-N	179.227	0.545	30	30	ACEC	
CC[C@H](O)CC#N	14502481	FXHRDEQPODSZQL-YFKPBYRVSA-N	99.133	0.671	30	30	ACEC	
CC(C)[C@H]1OC[C@H](C=O)O1	39061361	VDVRZDYSRDHRPQ-BQBZGAKWSA-N	144.170	0.583	30	30	ACEC	
N#CCCCN1CCC1	78746486	CKVCSXQFOXEBFY-UHFFFAOYSA-N	124.187	0.996	30	30	ACEC	
CN(C)C(=O)CCCC=O	39079188	KJIHPJGWDQZKCP-UHFFFAOYSA-N	143.186	0.444	30	30	ACEC	
C=C(CCO)C(=O)O	5157357	NJMYQRVWBCSLEU-UHFFFAOYSA-N	116.116	0.010	30	30	ACEC	
O=CCc1ccccn1	19729367	BPBDVCVMDGMPEW-UHFFFAOYSA-N	121.139	0.823	30	30	ACEC	
CC(C)C1COS(=O)OC1	39103925	UWCCURSBMPBANU-UHFFFAOYSA-N	164.226	0.884	30	30	ACEC	
COC(=O)c1ccc(C#N)n1C	212175720	ZEYFBMRJAVHTAK-UHFFFAOYSA-N	164.164	0.683	30	30	ACEC	in-vitro
C=CCC[C@@H](N)CN	34762576	RGCMVVXOZMQXJQ-ZCFIWIBFSA-N	114.192	0.239	30	30	ACEC	in-vitro
C[C@@H]1CC(=O)O[C@@H](C=O)C1	39061122	LYURMLKFEKBWSG-NTSWFWBYSA-N	142.154	0.527	30	30	ACEC	
C=C(C)[C@@H](O)C(=O)O	14489130	LXZWIDSMVHMLCL-SCSAIBSYSA-N	116.116	0.008	30	30	ACEC	
C=CCOCC=O	39115626	XRDSTTJQDAOSAZ-UHFFFAOYSA-N	100.117	0.388	30	30	ACEC	
NC/C(=N\O)c1ccc(F)cc1	12357096	NOUGWGGCQSJNIR-DHZHZOJOSA-N	168.171	0.963	30	30	ACEC	
C=CC[C@H]1C=CC(=O)N1C(C)=O	45796516	FRQUKACJODCSIO-QMMMGPOBSA-N	165.192	0.876	30	30	ACEC	
CN(C)CCNCCS	104627755	ICRMPEGPXBQDBD-UHFFFAOYSA-N	148.275	0.067	30	30	ACEC	
C#Cc1ccc(CN)nc1	113978686	APEXITKGNQGZRX-UHFFFAOYSA-N	132.166	0.522	30	30	ACEC	
N#Cc1ccc(C#N)[nH]1	14684359	AXTFVVDDOGBXBV-UHFFFAOYSA-N	117.111	0.758	30	30	ACEC	
N#Cc1nc2c(nc1N)CCCC2	39113956	FAKGCKOZPXIUAO-UHFFFAOYSA-N	174.207	0.809	30	30	ACEC	
CC(=NO)c1cnccn1	252468455	PGKUDCNZFWEAFG-UHFFFAOYSA-N	137.142	0.675	30	30	ACEC	
COC[C@H]1O[C@@H]1C	39131745	AKHOMSOLYZQWKM-RFZPGFLSSA-N	102.133	0.420	30	30	ACEC	
COC(=O)[C@@H]1C[C@@H](O)C[C@H]1C#N	250299014	ALWJXCPMGIIPHT-LYFYHCNISA-N	169.180	0.070	30	30	ACEC	
CCO[C@H](C#N)[C@@H]1CCOC1	85090597	SUWKMRZQXXQNEK-HTQZYQBOSA-N	155.197	0.952	30	30	ACEC	
C#CCNc1ccc(C(=O)OC)nc1	34462847	PNGLVIJLTRZPBE-UHFFFAOYSA-N	190.202	0.913	30	30	ACEC	
CN1C[C@@H]2CC[C@H](C1)C2=NO	39080579	GLDAJOYEPUFDNN-KNVOCYPGSA-N	154.213	0.788	30	30	ACEC	
N#C[C@H]1C[C@H]2C[C@H]1CN2	100247806	ZYGSYWNTOIZIMA-VQVTYTSYSA-N	122.171	0.508	30	30	ACEC	
CN(C)/C=N\c1ncn(C)c1C#N	221806696	GAPRZWWHYUXCQF-YHYXMXQVSA-N	177.211	0.513	30	30	ACEC	
CN1CCC(=NN)CC1	39077543	MJQSJKCAAAPORW-UHFFFAOYSA-N	127.191	0.027	30	30	ACEC	
O/N=C1/CN2CC[C@H]1C2	100043050	LUMMCSFJJIYEBU-KIYVOPAJSA-N	126.159	0.152	30	30	ACEC	
CN(C)CCOCCC#N	5688980	MNAXYNVBGBASIG-UHFFFAOYSA-N	142.202	0.478	30	30	ACEC	
C#C[C@@H](C(=O)O)C(C)C	104732053	CAOWQGGUYQHUDG-ZCFIWIBFSA-N	126.155	0.976	30	30	ACEC	
C/C=C/OC[C@H]1CO1	5132886	QXONIHMUSQFKJU-SZKDQXIBSA-N	114.144	0.935	30	30	ACEC	
C=C1CNC1	86882176	KSMPVQGZQQURBU-UHFFFAOYSA-N	69.107	0.146	30	30	ACEC	
C[C@H]1CNC(=O)[C@]1(C#N)C1CC1	231394228	DQVJCDONHAWZSR-RCOVLWMOSA-N	164.208	0.672	30	30	ACEC	
C#Cc1cnccc1C(=O)OC	95761564	CKORHGOJLIQVRX-UHFFFAOYSA-N	161.160	0.850	30	30	ACEC	
Cn1ncc2c1CCCC2=NO	254451060	IBBXMUQUVIMWQT-UHFFFAOYSA-N	165.196	0.935	30	30	ACEC	
CC1(C)OC[C@@H]2C[C@@H]3O[C@@H]3[C@@H]2O1	306323988	NFECESYGGUGNCA-HSNKUXOKSA-N	170.208	0.925	30	30	ACEC	
COCC(C)(C)C=O	33506044	MSUXOWPAVUXNMZ-UHFFFAOYSA-N	116.160	0.858	30	30	ACEC	
C[C@H]1CCCN(C)[C@@H]1C=O	39060943	SHNBQOKHRLUEOZ-JGVFFNPUSA-N	141.214	0.916	30	30	ACEC	
N#Cc1nc2ccccc2[n+]([O-])c1N	39115196	BOJDTFYKDWNKLQ-UHFFFAOYSA-N	186.174	0.322	30	30	ACEC	
N#CCNc1nncs1	39140568	XYONYRJGJDIVFB-UHFFFAOYSA-N	140.171	0.474	30	30	ACEC	
CCCn1cc(C#N)c(N)n1	39168104	DJSUTIDXMFGHJF-UHFFFAOYSA-N	150.185	0.747	30	30	ACEC	
N#Cc1ccc2nc(CCN)[nH]c2c1	45238572	QWJIEYFYJVDCSP-UHFFFAOYSA-N	186.218	0.936	30	30	ACEC	
NC(N)=Nc1c(F)cccc1F	52091886	RYEVBHAQZMEFTL-UHFFFAOYSA-N	171.150	0.870	30	30	ACEC	in-vitro
COC(=O)c1nccc(OC)c1C#N	238362410	HNKCPVRLZXJRAS-UHFFFAOYSA-N	192.174	0.748	30	30	ACEC	
CSC[C@@H](S)CO	142801551	KOARRLYSDKHRDF-BYPYZUCNSA-N	138.257	0.640	30	30	ACEC	
C=C1CN2CCC[C@@]2(CO)C1	238694904	IKSFAPINKBLLEN-VIFPVBQESA-N	153.225	0.773	30	30	ACEC	
N#CCc1ccccc1S(N)(=O)=O	39054556	QEVWMXVHIOULGX-UHFFFAOYSA-N	196.231	0.400	30	30	ACEC	
CS/C(C)=N\OC(N)=O	5412591	VCFUBFMWDABVJZ-UTCJRWHESA-N	148.187	0.778	30	30	ACEC	
C#C[C@@H]1CCCO1	34115099	DPVDWZKEDJNHKJ-ZCFIWIBFSA-N	96.129	0.799	30	30	ACEC	in-vitro
C#CCN(C)CC	41654991	JMNBTXMXEHVQIO-UHFFFAOYSA-N	97.161	0.571	30	30	ACEC	in-vitro
C=C(C)[C@](C)(O)C(=O)O	75523620	KXXIUSPPIOSKAZ-LURJTMIESA-N	130.143	0.398	30	30	ACEC	
C=CCONC	34406186	YPKMZAKXAWZBKP-UHFFFAOYSA-N	87.122	0.323	30	30	ACEC	
C#CC[C@H]1COCCO1	95762414	KRNROVCEKRVBAE-ZETCQYMHSA-N	126.155	0.425	30	30	ACEC	
CCO[C@@]1(C=O)CCCOC1	257986649	BLCJMXVXJSXXHH-MRVPVSSYSA-N	158.197	0.771	30	30	ACEC	
COCCOCCC=O	21999877	PVMNWBRYHQDVIN-UHFFFAOYSA-N	132.159	0.238	30	30	ACEC	in-vitro
C1CC12CO2	39215716	KSOGAEPLTWOWJN-UHFFFAOYSA-N	70.091	0.549	30	30	ACEC	
N#C[C@@H]1CCN[C@@H]2C[C@@H]12	260589497	YBQQFIRKRWVYRB-LYFYHCNISA-N	122.171	0.508	30	30	ACEC	
CCN/C(=N\C#N)SC	7009792	BUFQRIDSXBTSDH-UHFFFAOYSA-N	143.215	0.796	30	30	ACEC	in-vitro
C=CCN1CCC[C@H]1C(=O)OC	34406372	MZCQQCAGBZDISA-QMMMGPOBSA-N	169.224	0.810	30	30	ACEC	
CC(C)(C)OC(=O)[C@H](N)C#N	39233797	JHQVNOCQCUQVLR-RXMQYKEDSA-N	156.185	0.179	30	30	ACEC	
C=CCN1CCN(C[C@H]2CO2)CC1	39114383	KVZXHMCQCFGPGN-JTQLQIEISA-N	182.267	0.189	30	30	ACEC	
CC(C)N1CCO[C@@H](C#N)C1	82474159	GNHVUDKGFDMNNR-QMMMGPOBSA-N	154.213	0.619	30	30	ACEC	in-vitro
CC[C@@H](C#N)C(=O)OC	32214483	DZTZUXKILWFDMG-YFKPBYRVSA-N	127.143	0.709	30	30	ACEC	
C=C(O)[C@@H](O)C(=O)CC	100091546	UKHLZYXTULWTNR-ZCFIWIBFSA-N	130.143	0.398	30	30	ACEC	
CC(C)C(=O)C[N+](=O)[O-]	136712249	YGMPYRLXLZLYPR-UHFFFAOYSA-N	131.131	0.488	30	30	ACEC	
CCC(=O)/C=C/C(=O)O	39347335	VUZJJUOKMOGBDH-ONEGZZNKSA-N	128.127	0.606	30	30	ACEC	
C=C[C@H]1COCCN1	60255014	QEXXWAFEPQBSML-LURJTMIESA-N	113.160	0.161	30	30	ACEC	
NCC[C@H]1CC(=O)C=C(O)C1	100206985	CFZUEIJIYJHOBP-ZCFIWIBFSA-N	155.197	0.756	30	30	ACEC	
C[C@@H](N)C1=C(F)C(=O)CC=N1	205487065	BZHNNIZOAWPLNS-SCSAIBSYSA-N	156.160	0.558	30	30	ACEC	
C#CC[C@]1(C(=O)O)CCCO1	306310601	MDFNKHNLBNSJLV-MRVPVSSYSA-N	154.165	0.644	30	30	ACEC	
N#Cc1nc(O)ccc1F	306938007	MGBBUZXIZXKHPI-UHFFFAOYSA-N	138.101	0.798	30	30	ACEC	
C/C(N)=C/C(=O)[C@@H]1CCCN1C	34498565	NWMKXLZEUVCJCK-UAPHAKCISA-N	168.240	0.512	30	30	ACEC	
C#C[C@H](N)CC(C)C	78724882	KMCJPSCNDXXAQJ-ZETCQYMHSA-N	111.188	0.993	30	30	ACEC	
C/C(=N\N=C(N)N)c1cccs1	4698732	DJAWVTHAOIURIG-BJMVGYQFSA-N	182.252	0.746	30	30	ACEC	
CC(C)N1C[C@H](C#N)CC1=O	11893837	ZGSQAUSJTMSOFW-ZETCQYMHSA-N	152.197	0.767	30	30	ACEC	
C[C@@H](CC#N)NN=C1CCN(C)CC1	72266511	HDGJPMNLBBTMKI-VIFPVBQESA-N	194.282	0.960	30	30	ACEC	in-vitro
c1ccc(B2OCCO2)cc1	195759746	HVEMPDZEMICSMG-UHFFFAOYSA-N	147.970	0.429	30	30	ACEC	
C[C@](O)(C#C[Si](C)(C)C)C(=O)O	217632003	QVPHWDCWGOGFEQ-QMMMGPOBSA-N	186.283	0.703	30	30	ACEC	
COC1=CCCC1=O	36419584	ZZPUYKVNYPHISS-UHFFFAOYSA-N	112.128	0.880	30	30	ACEC	in-vitro
COC(C)(C)/C(N)=N\O	71790851	XSSXYTZTTODYLT-UHFFFAOYSA-N	132.163	0.158	30	30	ACEC	in-vitro
C[C@@H]1C[C@@H]1/C(N)=N/O	83804799	XQKKCWTWUNYJPD-DMTCNVIQSA-N	114.148	0.389	30	30	ACEC	
CO/N=C(\Cl)C=O	238790850	NQHXZBJGOMNCBB-HYXAFXHYSA-N	121.523	0.384	30	30	ACEC	
C[C@]1(C#N)CCOC1	83776422	KPBGRFCRMZARSP-ZCFIWIBFSA-N	111.144	0.937	30	30	ACEC	
CCOc1ccnc(OCC=O)n1	39121178	HIFHEYYHDHORTR-UHFFFAOYSA-N	182.179	0.453	30	30	ACEC	
CNC(=O)O/N=C(\C)[S@@](C)=O	104403017	TZPTVLNJSLZVEI-ZPMKCOPCSA-N	178.213	0.054	30	30	ACEC	
N/C(=N\O)c1csc([N+](=O)[O-])c1	4323484	FYOIAZHRRXGKCR-UHFFFAOYSA-N	187.180	0.751	30	30	ACEC	
CC(C)(CO)CS	5395402	YCCMKEDQXNVBHB-UHFFFAOYSA-N	120.217	0.935	30	30	ACEC	
N#Cc1cc(C(N)=O)ccn1	39052119	VGJSESNRQXAFHQ-UHFFFAOYSA-N	147.137	0.052	30	30	ACEC	
C=CC[C@@H](CN)CO	75519007	CZUIGKJWYZGBRL-LURJTMIESA-N	115.176	0.130	30	30	ACEC	in-vitro
C=C[C@@H]1CC[C@H](O)[C@H](OC=O)C1	39089674	QBLCJDCNKCPHHB-HRDYMLBCSA-N	170.208	0.875	30	30	ACEC	
C=CCN(CC=C)CC(N)=O	32016250	ISBMBYOMUXFKHD-UHFFFAOYSA-N	154.213	0.146	30	30	ACEC	
CC[C@H](C)N1CC(=O)ON1	38609705	JJQQBAOLCFGQJG-YFKPBYRVSA-N	144.174	0.063	30	30	ACEC	
CN1[C@H]2C=CC(=O)[C@H]1[C@@H](C#N)C2	100284830	KBTKKJKGYHXAOU-BKPPORCPSA-N	162.192	0.338	30	30	ACEC	
Cn1ccnc1C=NO	254844082	UOXZSCQNOHAHIM-UHFFFAOYSA-N	125.131	0.228	30	30	ACEC	
CCCC[N+](C)(C)CC(=O)O	27621679	QWVNYYTZIQWSRS-UHFFFAOYSA-O	160.237	0.948	30	30	ACEC	in-vitro
C=CCNC(=O)NC(=O)OCC	34589160	QYNVEDGWEASVKD-UHFFFAOYSA-N	172.184	0.628	30	30	ACEC	
CC1=NN=C(C)C1=NO	100249552	SAGUIQRVKOZRHP-UHFFFAOYSA-N	125.131	0.667	30	30	ACEC	
N#C[C@@H]1NC[C@@H]2CC[C@@H]21	256004580	UMABWJXDFMXDGG-ACZMJKKPSA-N	122.171	0.508	30	30	ACEC	
CN(C)C(=O)OCC#N	34407977	DNGSJAVLBDTSLA-UHFFFAOYSA-N	128.131	0.208	30	30	ACEC	
O=C(O)C#CCC1CC1	70835638	FVKOLNVCRALDMU-UHFFFAOYSA-N	124.139	0.875	30	30	ACEC	
CC(=O)C1=C[C@@H](O)C=CC1=O	100220111	QQMDAGNMQAOHLB-LURJTMIESA-N	152.149	0.002	30	30	ACEC	
N#C[C@@]1(C2CC2)CCNC1	260888307	OXFUSUGDCDKUFQ-QMMMGPOBSA-N	136.198	0.900	30	30	ACEC	
COc1nc(C)nc(N/C=N/O)n1	15906888	LMZVMVNFZLFWFH-UHFFFAOYSA-N	183.171	0.018	30	30	ACEC	
C=C[C@@H](N)C1CCOCC1	83947779	FFMSIHRBCQNLAG-MRVPVSSYSA-N	141.214	0.926	30	30	ACEC	
COCC(S)COC	306833480	PVJMWFQUDHFKOT-UHFFFAOYSA-N	136.216	0.578	30	30	ACEC	
CCOC(=O)n1cnc(CC=O)c1	38996161	QBSKKRMMJPNRDH-UHFFFAOYSA-N	182.179	0.629	30	30	ACEC	
C=CCCOC(=O)[C@H](C)O	39069335	JUMWMTWQAVPKAV-LURJTMIESA-N	144.170	0.487	30	30	ACEC	
CC(=O)NC1(CC#N)C=CC(=O)C=C1	39126050	UCXIRPOSTCNIQP-UHFFFAOYSA-N	190.202	0.470	30	30	ACEC	
C#CC[C@H](N)C1CC1	51074725	OZGPZCGZJAKLKJ-ZETCQYMHSA-N	109.172	0.747	30	30	ACEC	
CCOC(=O)C(=O)/C=C(\C)OC	138466278	QQTWBKLZHTXDCM-AATRIKPKSA-N	172.180	0.669	30	30	ACEC	
C1OPOC[C@@H]2O[C@@H]12	39132389	XYPNUXHEPRSGLW-IMJSIDKUSA-N	134.071	0.309	30	30	ACEC	
O=C(NO)c1cc(O)cc(O)c1	13510794	OHKFEVMKEGNRCR-UHFFFAOYSA-N	169.136	0.217	30	30	ACEC	
N#Cc1cccc2c1C(=O)NCC2	96321426	FUNXZWRAQLILLY-UHFFFAOYSA-N	172.187	0.844	30	30	ACEC	
C#CC#CC(C)=O	32224362	GCZFLFFXKMSZRU-UHFFFAOYSA-N	92.097	0.212	30	30	ACEC	
CNC(=O)O/N=C(\C)[S@](C)=O	104403016	TZPTVLNJSLZVEI-TZOMUSMUSA-N	178.213	0.054	30	30	ACEC	
C=C(C)C#CCO	2390306	JEHOGLRXCCPCJQ-UHFFFAOYSA-N	96.129	0.558	30	30	ACEC	
C/N=C(/NC#N)N1C[C@H](C)O[C@@H](C)C1	4716375	OHMLWMGLYFSKRK-YUMQZZPRSA-N	196.254	0.152	30	30	ACEC	
O=C1C=Cc2nocc2/C1=N/O	6828577	ZFWJRNIBJUZNRA-FPLPWBNLSA-N	164.120	0.449	30	30	ACEC	
N#C[C@@H]1CC12CNC2	260375308	ZVGANRDNIJZYNT-YFKPBYRVSA-N	108.144	0.119	30	30	ACEC	
C[C@H](N)CCS	59300690	KCPUMYOVLREZFJ-BYPYZUCNSA-N	105.206	0.654	30	30	ACEC	
CC[C@H](C)[C@@H]1NC(=O)/C(=C(/C)O)C1=O	101116423	CGMTUJFWROPELF-YHODWOBOSA-N	197.234	0.932	30	30	ACEC	
N#Cc1ccc2[nH]nc(N)c2n1	104395494	ZXTXOSJOHBXMPH-UHFFFAOYSA-N	159.152	0.412	30	30	ACEC	
CN[C@@H](C#N)C1(SC)CC1	307393125	AKGVGWGTJKKSNV-LURJTMIESA-N	156.254	0.994	30	30	ACEC	
N#C[C@]12OCC[C@H]1C2(F)F	407985919	QXEUFJZNHZTJPU-UHNVWZDZSA-N	145.108	0.934	30	30	ACEC	
C#Cc1csc(CO)n1	39134641	IGXZUEUIJGIZPK-UHFFFAOYSA-N	139.179	0.617	30	30	ACEC	
CCO[C@@]1(C=O)CCOC1	258481892	JEUQSZADFGAROG-SSDOTTSWSA-N	144.170	0.381	30	30	ACEC	
O=C1/C(=N/O)CCC/C1=N\O	17311329	MLAWCOBYMMKWMA-NSLJXJERSA-N	156.141	0.400	30	30	ACEC	
O=C(O)[C@]1(S)CCCN1	39065950	ZONXBXMWKSOXCA-RXMQYKEDSA-N	147.199	0.081	30	30	ACEC	
COc1ccc(C=O)nc1C#N	79066858	VBADJTFUNAZWNP-UHFFFAOYSA-N	162.148	0.774	30	30	ACEC	
C=C(C)C(=O)OC[C@]1(C)CO1	5158239	YSBPNMOAQMQEHE-MRVPVSSYSA-N	156.181	0.895	30	30	ACEC	
CC(=Nc1nc[nH]n1)[C@H]1CCOC1=O	254878025	SHWHMSOYMXRBHU-ZCFIWIBFSA-N	194.194	0.460	30	30	ACEC	
O=C[C@H]1CC[C@@H](C=O)C1	34265220	JWWOLXQVNVCQSJ-KNVOCYPGSA-N	126.155	0.801	30	30	ACEC	
C#CC1=CC(=O)C=CC1=O	100183918	DSWNYIKPLMHHFE-UHFFFAOYSA-N	132.118	0.254	30	30	ACEC	
C=C(COC(C)=O)C(C)=O	39069220	GCGCLVCKOCBPFE-UHFFFAOYSA-N	142.154	0.695	30	30	ACEC	
C/C=N/NC(C)C	38822322	CHDZJJJPEGMSAM-GQCTYLIASA-N	100.165	0.990	30	30	ACEC	
C=C[C@@H]1COCCN1	60255012	QEXXWAFEPQBSML-ZCFIWIBFSA-N	113.160	0.161	30	30	ACEC	
CC(=O)/C=C(/C)N[C@@H]1CON=C1O	11616922	DGYLXKOLHICICX-YSCPKTQFSA-N	184.195	0.339	30	30	ACEC	in-man
C=C[C@H](C)OC(=O)[C@H](C)O	34787267	URWZCRABWPAGFC-WDSKDSINSA-N	144.170	0.485	30	30	ACEC	
C#Cc1cncc(OC)n1	95761590	AHSIAHVNSNWTBX-UHFFFAOYSA-N	134.138	0.467	30	30	ACEC	
COC(=O)N1C=CC(=O)CC1	108366620	NCFBALCGLIRCSQ-UHFFFAOYSA-N	155.153	0.541	30	30	ACEC	
C/C(=N/O)[N+](=O)[O-]	136525919	KPPKPAWZDTYJCJ-IHWYPQMZSA-N	104.065	0.071	30	30	ACEC	
N#C[C@H]1C[C@H](CO)C1	584600292	GTCQMROOEJOBNO-IZLXSQMJSA-N	111.144	0.528	30	30	ACEC	
C[S+](C)COCCC(=O)O	33611478	FVYGTZCQRQAMPP-UHFFFAOYSA-O	165.234	0.313	30	30	ACEC	
COc1cccc(C(=O)[C@@H](N)C#N)c1	39090387	UCJXWVLYCPSKFT-VIFPVBQESA-N	190.202	0.729	30	30	ACEC	
N#C[C@H]1CCCCN1O	104831396	RPPJLQGTSXPSOR-ZCFIWIBFSA-N	126.159	0.754	30	30	ACEC	
COC(=O)[C@@H]1CC(=O)C[C@@H]1C#N	199947143	WABYAOXAHWGEGQ-IYSWYEEDSA-N	167.164	0.278	30	30	ACEC	
COc1cc(/C=N/O)cc(O)c1O	100329776	WCHGNHSEDPOLIQ-RUDMXATFSA-N	183.163	0.915	30	30	ACEC	
COCC#C[C@H]1OC[C@H]1C	39049612	KUCXMJJFKRRAEY-HTQZYQBOSA-N	140.182	0.671	30	30	ACEC	
CCOC(=O)[C@@H]1C(=O)C=C(N)C[C@@H]1C	39084433	UBZBGDGIAXULFV-RCOVLWMOSA-N	197.234	0.617	30	30	ACEC	
C[C@H]1C[C@H](O)/C=C/C(=O)/C=C\C(=O)O1	306339616	JWBPDRMVPZPOHO-ULDRSTJPSA-N	196.202	0.364	30	30	ACEC	
C#CC1(CN)CC1	409429540	CROAZNPWQOKDFF-UHFFFAOYSA-N	95.145	0.359	30	30	ACEC	
CC(=O)C#CCOC(C)=O	34557441	SHSVYTCJYATNLG-UHFFFAOYSA-N	140.138	0.142	30	30	ACEC	
C#C[C@@]1(O)CC=C(C)[C@@H]1O	39049407	YRZSBYHLNYCMLX-JGVFFNPUSA-N	138.166	0.062	30	30	ACEC	
O=C1CC(=O)N2CCCC=C12	91353386	BZTJVIOSZRVXAZ-UHFFFAOYSA-N	151.165	0.466	30	30	ACEC	
COC(=O)[C@H]1CC=CC(=O)C1	196108248	AKPIJBFSCOEJSB-LURJTMIESA-N	154.165	0.695	30	30	ACEC	
CN1CCC[C@@H]1C(=O)CC#N	196898902	KUGMUVOXYSNYCA-SSDOTTSWSA-N	152.197	0.563	30	30	ACEC	
C#C[C@@H](N)CC[C@@H](C)N	6036451	QIADQCOYEFCREQ-RNFRBKRXSA-N	126.203	0.074	30	30	ACEC	in-vivo
Cc1cc(=O)c(C#N)c2n1CCC2	238448335	LYTMXBMSTRPHAF-UHFFFAOYSA-N	174.203	0.975	30	30	ACEC	in-vitro
C#C[C@H]1C[C@H]1C(=O)OC	39244972	UWIXUVYYEOQGCP-NTSWFWBYSA-N	124.139	0.429	30	30	ACEC	
COCCC1(C#N)CNC1	685951582	BRGFMVWLVOJGAE-UHFFFAOYSA-N	140.186	0.136	30	30	ACEC	
N/C(CC(F)F)=N\O	37755960	ZSRLCOXLHISZED-UHFFFAOYSA-N	124.090	0.388	30	30	ACEC	
COC[C@@H]1O[C@@H]1C	39131743	AKHOMSOLYZQWKM-UHNVWZDZSA-N	102.133	0.420	30	30	ACEC	
C#C[C@@]1(OCC)CCOC1	2265383698	SGRLDQMYEFLEHX-MRVPVSSYSA-N	140.182	0.815	30	30	ACEC	
N#Cc1ccc(C(=O)O)c(O)n1	39342084	WQINTPBNSCVLQT-UHFFFAOYSA-N	164.120	0.357	30	30	ACEC	
N#CC[C@@H]1CNC(=O)O1	104606626	KDGMWQJAZLQEAC-SCSAIBSYSA-N	126.115	0.008	30	30	ACEC	
CN1C(=O)C(=NN)c2ccccc21	254582583	WEJSLWMWNXETNI-UHFFFAOYSA-N	175.191	0.326	30	30	ACEC	
C=C[C@@H]1NC(C)=C(C(C)=O)N1	100044327	CQTURIQZQNBXMV-SSDOTTSWSA-N	152.197	0.512	30	30	ACEC	
C=C(C)[C@H]1CN[C@H](C(=O)O)C1	39066518	ZHJAYBVPHIYUEA-RQJHMYQMSA-N	155.197	0.625	30	30	ACEC	
C[C@@H]1CCCOS1(=O)=O	90399176	ZXUMCRGPRNXFJB-RXMQYKEDSA-N	150.199	0.515	30	30	ACEC	
CC(=O)C#C[C@]12CCC[C@@H]1O2	139222121	JQCUNNVHWFZNCZ-DTWKUNHWSA-N	150.177	0.900	30	30	ACEC	
C[C@@H]1CCOS(=O)(=O)O1	2037842	KLXMOOWASHTDLR-SCSAIBSYSA-N	152.171	0.057	30	30	ACEC	
SC[C@H]1CCCNC1	58259161	VXNAKNXLRFUJJD-LURJTMIESA-N	131.244	0.916	30	30	ACEC	
N#CCO/N=C1/CN2CC[C@H]1C2	39082044	YRRDUAKMLWKHMJ-SGXDDJEGSA-N	165.196	0.218	30	30	ACEC	
N#C[C@@H]1CC[C@]2(CNC(=O)C2)C1	260564257	GQZPMWSPRSXWGU-APPZFPTMSA-N	164.208	0.816	30	30	ACEC	
C[N+](C)(C)[C@H]1CCCCNC1=O	38643961	WRPALNHTVADHLM-QMMMGPOBSA-O	171.264	0.361	30	30	ACEC	
C[C@H](S)[C@](C)(N)C(=O)O	59341977	GUSFMOZJJRCXRY-UCORVYFPSA-N	149.215	0.107	30	30	ACEC	
C=CC[C@@H](O)C(=O)OC	83317427	JZBUJSFCZCCWBE-RXMQYKEDSA-N	130.143	0.096	30	30	ACEC	
CN1C(C)(C)C(/C=N/O)=[N+]([O-])C1(C)C	19324187	UKTJOOBURCPLTL-UXBLZVDNSA-N	199.254	0.858	30	30	ACEC	
CC(C)C(=O)OCC#N	205768420	RSSGQXCMIDDIQV-UHFFFAOYSA-N	127.143	0.709	30	30	ACEC	
C=C[C@@H](O)C(=O)OCCC	238231682	MSOFTQQVQCGPET-ZCFIWIBFSA-N	144.170	0.487	30	30	ACEC	
C=C[C@@H]1C[C@H]1CO	145753394	BBEUBSMPIQDNHL-RITPCOANSA-N	98.145	0.801	30	30	ACEC	
CCN(CC)CC#C[C@@H](C)O	5715131	ZBCYIXSZVFKXMB-SECBINFHSA-N	155.241	0.712	30	30	ACEC	in-vitro
C=C(CCOC)C(=O)OC	138042458	BRJJKSODKAGEIA-UHFFFAOYSA-N	144.170	0.752	30	30	ACEC	
CC[C@@H](N)CS	5138508	SBFLJHLQNAYTIS-SCSAIBSYSA-N	105.206	0.654	30	30	ACEC	in-vitro
N#Cc1cc(C[C@H](N)C(=O)O)cs1	104480488	IZCFXPSUWJMCQB-ZETCQYMHSA-N	196.231	0.574	30	30	ACEC	
N#CCOc1ncccn1	306482803	NTZCHHGNCVIJLG-UHFFFAOYSA-N	135.126	0.379	30	30	ACEC	
CCOC(C#C[C@H](C)O)OCC	34567408	NUYIPJRBAIRPDV-QMMMGPOBSA-N	172.224	0.770	30	30	ACEC	
C=CCN1C(=O)[C@H]2C=C[C@@H]1C2	38282092	XIUKDZIPNCEFJT-JGVFFNPUSA-N	149.193	0.959	30	30	ACEC	
COC(=O)C#Cc1ccoc1	39049864	OHQKPRGBXDXNIQ-UHFFFAOYSA-N	150.133	0.804	30	30	ACEC	
C1[C@H]2[C@@H]3C[C@@H]([C@@H]4O[C@@H]34)[C@H]2[C@H]2O[C@@H]12	250511289	BQQUFAMSJAKLNB-IARWDUHDSA-N	164.204	0.807	30	30	ACEC	
CC(=O)C[C@@H](C)C=O	34128686	IDAHIBMEKOEBRG-RXMQYKEDSA-N	114.144	0.801	30	30	ACEC	
CC(=O)C1=C(C)NC(=O)[C@H]1C	100138708	CZHSEUAKXMZRGH-BYPYZUCNSA-N	153.181	0.615	30	30	ACEC	
NOC(=O)c1ccc([N+](=O)[O-])s1	2265356043	VWJRGWZNMUVHFZ-UHFFFAOYSA-N	188.164	0.687	30	30	ACEC	
CN[C@@H]1CCC[C@H]1C#N	54822645	IJRFANCSEQXUNT-NKWVEPMBSA-N	124.187	0.898	30	30	ACEC	in-vitro
Cc1cc(C#N)cc(=O)[nH]1	142262258	ZRTIICYQJUNXHJ-UHFFFAOYSA-N	134.138	0.555	30	30	ACEC	
CC(C)(C)OC(=O)ON	39132342	NLBBYLMMDFCTPI-UHFFFAOYSA-N	133.147	0.812	30	30	ACEC	in-vitro
CON=CCC#N	382191378	YZQBSYUFGCTIFL-UHFFFAOYSA-N	98.105	0.532	30	30	ACEC	
C=CC[C@@H]1NC(=O)C=C1OC	39059458	JSFCDDMCLAIWQT-LURJTMIESA-N	153.181	0.591	30	30	ACEC	
C[C@@]1(C#N)CO1	33506355	LVEMNYRWPAJPPV-SCSAIBSYSA-N	83.090	0.299	30	30	ACEC	
O/N=C/c1ccc(O)cn1	39051406	DRAVSXXCLYDZJG-FPYGCLRLSA-N	138.126	0.595	30	30	ACEC	
COc1nc(C#N)ncc1C	39052607	YZPQHESIVJJQES-UHFFFAOYSA-N	149.153	0.665	30	30	ACEC	in-vitro
NCC[C@@H]1CC(=O)C=C(O)C1	39059581	CFZUEIJIYJHOBP-LURJTMIESA-N	155.197	0.756	30	30	ACEC	
C#Cc1ccon1	142786828	DPBZSBUGNBCPFV-UHFFFAOYSA-N	93.085	0.656	30	30	ACEC	
C[C@@H](OC[C@@H]1CO1)OC[C@H]1CO1	255987607	MIQWTCWXRZROTM-RNLVFQAGSA-N	174.196	0.163	30	30	ACEC	
CCOC(=O)[C@@H](C=O)CC(C)=O	104681217	GJHRNVHKYORPQP-SSDOTTSWSA-N	172.180	0.344	30	30	ACEC	
CNCC(C)(C)C#N	88189667	ATNOERSLPHCQIG-UHFFFAOYSA-N	112.176	0.756	30	30	ACEC	in-vitro
C#C[C@@](C)(O)C(F)(F)F	114960297	UTBLHEIETFFHJJ-SCSAIBSYSA-N	138.088	0.933	30	30	ACEC	
CCOC(=O)C[C@@H](C#N)OC(C)=O	22015902	OTKKOTCQWGPKCY-ZETCQYMHSA-N	185.179	0.395	30	30	ACEC	
C=CCSC[C@@H](N)C(=O)OC	69562470	KNFQUVNZKOEHGU-ZCFIWIBFSA-N	175.253	0.406	30	30	ACEC	
C=CCCC(=O)C(=O)O	13525816	SRSUTBIWADPHRS-UHFFFAOYSA-N	128.127	0.606	30	30	ACEC	in-vitro
N#Cc1ccnc(C=O)n1	34075411	NVOQWTJWOKSMBK-UHFFFAOYSA-N	133.110	0.161	30	30	ACEC	
C=C1CCCS1(=O)=O	38582221	DORBHRIAVFQFBG-UHFFFAOYSA-N	132.184	0.709	30	30	ACEC	
C#C[C@H]1CCS(=O)(=O)C1	223072599	UWJGDJPQFFTFKN-LURJTMIESA-N	144.195	0.054	30	30	ACEC	
CC#C[C@@H](O)C1CC1	307562275	ZIMITGVICCWLSP-SSDOTTSWSA-N	110.156	0.781	30	30	ACEC	
O/N=C/C1CCOCC1	61940266	QFNMOFYAAZJZHG-FNORWQNLSA-N	129.159	0.873	30	30	ACEC	
C#Cc1ncc(F)cn1	95616494	AWFTZHFGYONNSV-UHFFFAOYSA-N	122.102	0.597	30	30	ACEC	
C[C@H](S)CCN	82631287	IYQCIIHCHIGMLJ-BYPYZUCNSA-N	105.206	0.654	30	30	ACEC	
Cn1ccc(C=NO)n1	394817963	DMLYCMBKRCTFJZ-UHFFFAOYSA-N	125.131	0.228	30	30	ACEC	
C#C[C@@](O)(C(=O)OCC)C(F)(F)F	211870820	HKHMSMCSWWZIPK-ZCFIWIBFSA-N	196.124	0.476	30	30	ACEC	
C=C(C)[C@@](C)(O)C(=O)O	75523628	KXXIUSPPIOSKAZ-ZCFIWIBFSA-N	130.143	0.398	30	30	ACEC	
C=CCS(=O)(=O)NC1CC1	86657317	XCVYYRUKGXHOLA-UHFFFAOYSA-N	161.226	0.254	30	30	ACEC	
CCCOCC#CCO	33605720	HCWMOGDFRDCBQN-UHFFFAOYSA-N	128.171	0.409	30	30	ACEC	
N#Cc1ccc(ON)cc1	33945662	KJYWSKLWGHSQEP-UHFFFAOYSA-N	134.138	0.811	30	30	ACEC	in-vitro
OC1=CCC[C@@H]2O[C@H]12	100515550	ILEWGFZHPNCTLP-NTSWFWBYSA-N	112.128	0.990	30	30	ACEC	
CN1C(=O)COc2ccc(C#N)cc21	82588163	ZIWFZLIQUNGFOQ-UHFFFAOYSA-N	188.186	0.913	30	30	ACEC	
CN1CCCC(=N)[C@H](C#N)C1	100054403	OMVNSUCKXQZLEZ-SSDOTTSWSA-N	151.213	0.872	30	30	ACEC	
C=C1CN2C(=O)CC[C@@]2(CO)C1	2265385220	RQRIFQCAVXHXQQ-VIFPVBQESA-N	167.208	0.300	30	30	ACEC	
CN(C)C1(C#N)CCC1	37354706	ZZEAKIPYKTYAIS-UHFFFAOYSA-N	124.187	0.994	30	30	ACEC	
C#C[C@]1(O)CCCC[C@@H]1N	536553490	UCMKYQIQWPKNEJ-YUMQZZPRSA-N	139.198	0.252	30	30	ACEC	
C=C[C@@H]1C[C@@H](C(=O)OCC)C(=O)O1	4202610	GNWVYSGIMJKWCD-RQJHMYQMSA-N	184.191	0.667	30	30	ACEC	
C=C[C@@](C)(CO)OC	21988325	MPRGYBHBLONXQT-LURJTMIESA-N	116.160	0.570	30	30	ACEC	
CC1=C(O)C(=O)[C@](C)([C@@H](C)O)O1	31351010	HEBLFQHRAHRFNP-XRGYYRRGSA-N	172.180	0.515	30	30	ACEC	
C[C@@]1(CO)C=CC(=O)CC1	21999084	MDZHAUYWLJDPTH-MRVPVSSYSA-N	140.182	0.904	30	30	ACEC	
C[C@@H](S)[C@](C)(N)C(=O)O	59341979	GUSFMOZJJRCXRY-WUJLRWPWSA-N	149.215	0.107	30	30	ACEC	
CC(C)N1C[C@@H](C#N)CC1=O	11893834	ZGSQAUSJTMSOFW-SSDOTTSWSA-N	152.197	0.767	30	30	ACEC	
C=C[C@H]1C[C@H](C(=O)OCC)C(=O)O1	4202609	GNWVYSGIMJKWCD-NKWVEPMBSA-N	184.191	0.667	30	30	ACEC	
C=C[C@]1(O)CCN(C)C1	83813352	KEDXBLSLZCLFSC-ZETCQYMHSA-N	127.187	0.239	30	30	ACEC	
ON=C1CCN2CCC[C@@H]12	252892651	OMGXBVANAPFLSZ-ZETCQYMHSA-N	140.186	0.685	30	30	ACEC	
C=C[C@H](CO)OCC	6731902	QDHSRSQZYZLBKM-ZCFIWIBFSA-N	116.160	0.570	30	30	ACEC	
N#Cc1ccc(ON)cc1F	39088483	VTWDUOQKWNKEDQ-UHFFFAOYSA-N	152.128	0.950	30	30	ACEC	
N#CC1(C(=O)O)CC=CC1	83740469	XPQGBQBKRHDZSM-UHFFFAOYSA-N	137.138	0.931	30	30	ACEC	
CC#CCS	37628993	DOTDYMADMQAALT-UHFFFAOYSA-N	86.159	0.940	30	30	ACEC	
CN(CC#N)[C@@H]1CCC1=O	39706456	JZUHYFKEVYLPGM-ZCFIWIBFSA-N	138.170	0.173	30	30	ACEC	
Cc1cc(CC#N)nn1C	41166885	VATJIQKCMWMOIF-UHFFFAOYSA-N	135.170	0.795	30	30	ACEC	in-vitro
N#CCCF	1846600	UBAVIHIGWASOOU-UHFFFAOYSA-N	73.070	0.870	30	30	ACEC	
N[C@@H]1CC[C@H]1S	2007833	ZIGBHZKAJIZAGA-QWWZWVQMSA-N	103.190	0.406	30	30	ACEC	
O=CCF	30729342	YYDWYJJLVYDJLV-UHFFFAOYSA-N	62.043	0.155	30	30	ACEC	in-vitro
C[C@H](S)C=O	33604927	KNZPMGNXOMIDTC-VKHMYHEASA-N	90.147	0.504	30	30	ACEC	
CC(C)[C@@H]1COS(=O)(=O)O1	59089349	OAMCJAGOJYKLRZ-YFKPBYRVSA-N	166.198	0.303	30	30	ACEC	
CC(=O)C1=COCCO1	78210657	QVVUUHOMKMHBCW-UHFFFAOYSA-N	128.127	0.464	30	30	ACEC	in-vitro
C=C[C@H]1OC(C)(C)O[C@@H]1C=O	104528324	AMXAGLAPRRVGDY-RNFRBKRXSA-N	156.181	0.891	30	30	ACEC	
COCc1cc(C#N)no1	85222665	VBDPPMZFYTWIOZ-UHFFFAOYSA-N	138.126	0.693	30	30	ACEC	in-vitro
C[C@@H]1C/C(=N/N)[C@H]2OC[C@H]1O2	100047071	GRSIVFZUMKDIEZ-XUSNBCBHSA-N	156.185	0.082	30	30	ACEC	
C#C[C@@](O)(C(=O)OC)C(F)(F)F	196075285	BSJCWEMJCUIAEM-RXMQYKEDSA-N	182.097	0.086	30	30	ACEC	
N#CCC1(C(=O)O)CC1	213545148	GROPGZSACKAOTO-UHFFFAOYSA-N	125.127	0.765	30	30	ACEC	
COC(=O)[C@H](C)CC=O	34566616	MEHIMRNYHHEUFC-RXMQYKEDSA-N	130.143	0.385	30	30	ACEC	in-vitro
N#CCO/N=C1\CN2CC[C@H]1C2	39082076	YRRDUAKMLWKHMJ-IVJKGPJYSA-N	165.196	0.218	30	30	ACEC	
CCN(C)CCS	59349452	SCHGEURGNDMPPN-UHFFFAOYSA-N	119.233	0.868	30	30	ACEC	
C#Cc1ncc(C)cn1	95642448	ZDVLJTIAKJAHJF-UHFFFAOYSA-N	118.139	0.766	30	30	ACEC	
CO[C@H](C)C=O	6036074	HZVKHMQXJYFYRF-SCSAIBSYSA-N	88.106	0.220	30	30	ACEC	
CN1C(=O)C(=NO)c2ccccc21	252637650	XVDVCPOWCPQHNC-UHFFFAOYSA-N	176.175	0.841	30	30	ACEC	
Cc1nn(CC#N)c(C)c1N	19869444	BRUZUGWRKQUUOH-UHFFFAOYSA-N	150.185	0.606	30	30	ACEC	
C[C@H](S)[C@@](C)(N)C(=O)O	39072869	GUSFMOZJJRCXRY-WVZVXSGGSA-N	149.215	0.107	30	30	ACEC	
c1cc(B2OCCCO2)ccn1	196954546	WWVDDWHSFFHIFL-UHFFFAOYSA-N	162.985	0.214	30	30	ACEC	
CC1=N[C@@H]2C(=O)C=CC=C2S1(=O)=O	45236917	RHPNTCUMXJDYSX-MRVPVSSYSA-N	197.215	0.225	30	30	ACEC	
N#Cc1ccnc(O[C@@H]2CCNC2)c1	51868123	GQPZESOQPFQUAE-SECBINFHSA-N	189.218	0.694	30	30	ACEC	in-vitro
C[Si](C)(C)[C@@H]1O[C@H]1C=O	195859270	VGQWBMHMHOPENN-WDSKDSINSA-N	144.246	0.830	30	30	ACEC	
C#Cc1ccn(C)c(=O)c1	306266332	GBYSFSKTIDMLNI-UHFFFAOYSA-N	133.150	0.367	30	30	ACEC	
C[C@H]1OS(=O)(=O)O[C@@H]1C	1605173	POVNYOLUWDFQOZ-QWWZWVQMSA-N	152.171	0.055	30	30	ACEC	
O=C1C=CC2(CC1)OCCO2	34599057	WEXSICJLVQFQNG-UHFFFAOYSA-N	154.165	0.649	30	30	ACEC	
C[C@@H](C#N)CC(=O)O	49804384	AGGHAYYWRVLIQO-SCSAIBSYSA-N	113.116	0.621	30	30	ACEC	
Cc1cc(N)nn1CCC#N	54404739	VVCMXMNDBNUCJJ-UHFFFAOYSA-N	150.185	0.687	30	30	ACEC	in-vitro
C=C[C@H](N)C1CCOCC1	83947778	FFMSIHRBCQNLAG-QMMMGPOBSA-N	141.214	0.926	30	30	ACEC	
CC(C)(C)OC(=O)NCC#CCN	34865793	AVNMNRILESBVDD-UHFFFAOYSA-N	184.239	0.473	30	30	ACEC	
COC(C)(C#N)OC	39275065	QDSMOWYMYIABBZ-UHFFFAOYSA-N	115.132	0.519	30	30	ACEC	
C[C@@H]1C[C@H]1/C(N)=N/O	83804803	XQKKCWTWUNYJPD-QWWZWVQMSA-N	114.148	0.389	30	30	ACEC	
C=C1CO[C@H]2OCC[C@@H]12	33975126	ITEHUTGZBAGJOG-NKWVEPMBSA-N	126.155	0.935	30	30	ACEC	
C#CCN(C)CCOC	97125358	ODTQGXAPSKBFFW-UHFFFAOYSA-N	127.187	0.198	30	30	ACEC	in-vitro
N#Cc1cc(C[C@@H](N)C(=O)O)cs1	104481177	IZCFXPSUWJMCQB-SSDOTTSWSA-N	196.231	0.574	30	30	ACEC	
CN1[C@H]2C=CC(=O)[C@H]1[C@H](C#N)C2	195473367	KBTKKJKGYHXAOU-ACLDMZEESA-N	162.192	0.338	30	30	ACEC	
CC(=O)C1=C(C)NC(=O)[C@@H]1C	100138706	CZHSEUAKXMZRGH-SCSAIBSYSA-N	153.181	0.615	30	30	ACEC	
C[C@@H](S)[C@H](C)CO	14589091	RFMHFOPFUZZBAD-RFZPGFLSSA-N	120.217	0.933	30	30	ACEC	
CC[C@@H](O)C#C[C@H](O)CC	36436765	YGMADCGBQRYLND-HTQZYQBOSA-N	142.198	0.532	30	30	ACEC	
Nc1ccc(CC(=O)NO)cc1	69635472	UXKQXDIMJQRCRX-UHFFFAOYSA-N	166.180	0.317	30	30	ACEC	
C[C@@H](S)C=O	33604926	KNZPMGNXOMIDTC-GSVOUGTGSA-N	90.147	0.504	30	30	ACEC	
C#CCSC(C)=O	34539591	UYZVABQVIWVBOC-UHFFFAOYSA-N	114.169	0.899	30	30	ACEC	
N#CCCC(=O)/C=N/N1CCOC1=O	5134255	GYCZNUWWKOYJHU-UXBLZVDNSA-N	195.178	0.297	30	30	ACEC	
COC(=O)Cc1ccc(C#N)cn1	217650299	ANBCSXDUBSZSAL-UHFFFAOYSA-N	176.175	0.669	30	30	ACEC	in-vitro
COc1ccc(N)nc1C#N	307497204	GIZQEGXBZVWTJJ-UHFFFAOYSA-N	149.153	0.544	30	30	ACEC	
N#Cc1ccc(NN)c(F)c1	83325019	FEWJMEMEEABOOS-UHFFFAOYSA-N	151.144	0.983	30	30	ACEC	in-vitro
C#CC[C@]1(C(=O)O)CCOC1	86336691	NPVOTZROLTXESN-QMMMGPOBSA-N	154.165	0.501	30	30	ACEC	
CCOC(=O)C=NO	256170038	MWOBRJZWNNCTSK-UHFFFAOYSA-N	117.104	0.010	30	30	ACEC	
N#C[C@H]1CC[C@@]2(CNC(=O)C2)C1	260564290	GQZPMWSPRSXWGU-IONNQARKSA-N	164.208	0.816	30	30	ACEC	
Cc1cc(O)nc(N=CN(C)C)n1	263632138	FFMYFVWJMHUAEY-UHFFFAOYSA-N	180.211	0.712	30	30	ACEC	
Cc1ccn(C2(C=O)CC2)n1	2265385200	PBCGQHSSGVLWKH-UHFFFAOYSA-N	150.181	0.880	30	30	ACEC	
C=C(C)[C@@H]1O[C@H](C)[C@H](C=O)O1	216120582	KGSFNMXDMKTTTC-GJMOJQLCSA-N	156.181	0.891	30	30	ACEC	
O=C[C@H]1C[C@H]2C=C[C@H]1[C@@H]2C=O	263589992	VTGBKOOJCUYATH-FNCVBFRFSA-N	150.177	0.823	30	30	ACEC	
C#C[C@@]1(C(=O)OC)CCOC1	2265347425	GHWJRZJXIYSIBD-MRVPVSSYSA-N	154.165	0.199	30	30	ACEC	
C#C[C@H]1C[C@H](N)CCO1	224870677	NZYFHLWOCDTTSL-RQJHMYQMSA-N	125.171	0.126	30	30	ACEC	
N#C[C@@H]1NC[C@H]2CC[C@@H]21	256004582	UMABWJXDFMXDGG-VQVTYTSYSA-N	122.171	0.508	30	30	ACEC	
C=CCC(=O)C(=O)O	15290579	NOXRYJAWRSNUJD-UHFFFAOYSA-N	114.100	0.216	30	30	ACEC	in-vitro,metabolite
CC[C@@H]1C(=O)OC[C@@H]1CC=O	22012961	ROZVCNIBONSAOG-BQBZGAKWSA-N	156.181	0.775	30	30	ACEC	
O=C[C@@H]1CC[C@@H](C=O)C1	34265221	JWWOLXQVNVCQSJ-RNFRBKRXSA-N	126.155	0.801	30	30	ACEC	
CNC[C@H](O)c1ccc(C#N)cc1	37871891	LUTPPDMTYYWSEG-JTQLQIEISA-N	176.219	0.811	30	30	ACEC	
OCCCC/C=N/O	4521589	YWEKQYZNCOGVBB-GQCTYLIASA-N	117.148	0.609	30	30	ACEC	
C#C[C@@H](N)C1CC(F)(F)C1	307555775	NRNOBDKDIRTIJS-ZCFIWIBFSA-N	145.152	0.992	30	30	ACEC	
C=C(C)C[C@H](N)CO	44463814	KQHRVUHDVSRZHO-LURJTMIESA-N	115.176	0.272	30	30	ACEC	
C[C@H](O)C(C)(C)C#N	83255123	LNDYIZFLFMYMEO-YFKPBYRVSA-N	113.160	0.917	30	30	ACEC	in-vitro
N#Cc1cc2c([nH]c1=O)CC[C@@H](N)C2	215687136	VZOZPIRBGSHNKC-MRVPVSSYSA-N	189.218	0.063	30	30	ACEC	
CC[C@H](N)CS	5138478	SBFLJHLQNAYTIS-BYPYZUCNSA-N	105.206	0.654	30	30	ACEC	in-vitro
CNCCS	5420246	NZSNWIOVGALACV-UHFFFAOYSA-N	91.179	0.136	30	30	ACEC	in-vitro
C=C1CN2C(=O)CC[C@]2(CO)C1	2265385219	RQRIFQCAVXHXQQ-SECBINFHSA-N	167.208	0.300	30	30	ACEC	
CC(=O)[C@]1(O)CC(=O)C(C)=C1O	39072654	ITWJRNLLQRXAAA-MRVPVSSYSA-N	170.164	0.111	30	30	ACEC	
COc1nc(N=[N+]=[N-])nc(OC)n1	31880072	SMNHXCCXAHLVEI-UHFFFAOYSA-N	182.143	0.831	30	30	ACEC	
C=CC[C@H](C=O)C(=O)OCC	33506336	YUPFMQXKQATEPA-SSDOTTSWSA-N	156.181	0.941	30	30	ACEC	
C=C[C@H](C)CN	53301884	KNDRWHMOJREVPO-YFKPBYRVSA-N	85.150	0.767	30	30	ACEC	
C#C[C@]1(O)CCC[C@H](N)C1	87652304	JTNKCPPDRFMMPB-YUMQZZPRSA-N	139.198	0.252	30	30	ACEC	in-vitro
C/C=C/[C@H]1C[C@]1(C=O)CO	38864460	XDDIBFCLNVOYHH-HZIBQTDNSA-N	140.182	0.760	30	30	ACEC	
CCB(OC)OC	195782370	LVAQYKMRHRVDTF-UHFFFAOYSA-N	101.942	0.787	30	30	ACEC	
CCCCC(=O)NO	5138373	ZMJLZDJLNRHSSQ-UHFFFAOYSA-N	117.148	0.682	30	30	ACEC	
C=C[C@H]1COC(=O)N1	34414917	WRQDRNWXVRNPFT-BYPYZUCNSA-N	113.116	0.281	30	30	ACEC	
N=C(N)NN=Cc1ccccc1	6681207	WNPXUCYRKHVMAD-UHFFFAOYSA-N	162.196	0.504	30	30	ACEC	
CN[C@@H]1CCC[C@@H]1C#N	54822643	IJRFANCSEQXUNT-RNFRBKRXSA-N	124.187	0.898	30	30	ACEC	in-vitro
C=CCNC(=S)SCCN	2152334	FKWZLIZCIXYECJ-UHFFFAOYSA-N	176.310	0.739	30	30	ACEC	
C=C1C[C@@H]1C(=O)O	26544723	QJUQASYVMKRUMN-BYPYZUCNSA-N	98.101	0.647	30	30	ACEC	
CO[C@@H](C#N)c1cnn(C)c1	85090843	OBRHWYUKMDCTJB-ZETCQYMHSA-N	151.169	0.631	30	30	ACEC	
C#C[C@H]1CN2CC[C@H]1C[C@@H]2CN	20503753	ODNMVGKEGJTFJO-LPEHRKFASA-N	164.252	0.289	30	30	ACEC	
C1OC[C@]23[C@@H]1C[C@@H]2[C@@H]1O[C@@H]13	256506372	LVMXJTDUOONYTI-HEIBUPTGSA-N	138.166	0.420	30	30	ACEC	
C=CC[C@@](C)(CN)C(=O)OC	39135296	GFOCRGQNLXRFEM-QMMMGPOBSA-N	157.213	0.701	30	30	ACEC	
C[C@]1(COC[C@@]2(C)CO2)CO1	4722897	FPFZKFZYQYTAHO-YUMQZZPRSA-N	158.197	0.581	30	30	ACEC	
C=CCCc1nc(N)nc(N)n1	5193414	NUIMPSFZBALNHW-UHFFFAOYSA-N	165.200	0.155	30	30	ACEC	
O=C[C@]12CCC[C@@]1(C=O)C2	238656281	JGVUQEHOXLPDSQ-OCAPTIKFSA-N	138.166	0.945	30	30	ACEC	
N#CCc1ccc(N)nc1	35569803	RPKCKWSXEUQBEB-UHFFFAOYSA-N	133.154	0.730	30	30	ACEC	
O=C(O)C#C[C@H]1CCCO1	70835929	LNTJEHUZWUUSPW-ZCFIWIBFSA-N	140.138	0.253	30	30	ACEC	
N#C[C@H](N)CC(F)(F)F	72208585	OASWSWVWYJBREJ-GSVOUGTGSA-N	138.092	0.790	30	30	ACEC	in-vitro
C#Cc1cnc(N)s1	39134611	ZOANNWMYAULKAT-UHFFFAOYSA-N	124.168	0.707	30	30	ACEC	
N#C[C@@]1(N)CCCSC1	61590323	AFZYFRRLSPRLHU-LURJTMIESA-N	142.227	0.734	30	30	ACEC	
N#C[C@@H]1C[C@H]2C[C@H]1CN2	100247810	ZYGSYWNTOIZIMA-ACZMJKKPSA-N	122.171	0.508	30	30	ACEC	
COC1(/C(N)=N/O)CCCC1	128722314	MHCCEHOHBXVCNQ-UHFFFAOYSA-N	158.201	0.692	30	30	ACEC	
N#Cc1cncc([N+](=O)[O-])c1N	42750708	OCHSJVLVASQBNJ-UHFFFAOYSA-N	164.124	0.444	30	30	ACEC	
C=C[C@H]1C[C@@H](C(=O)OCC)C(=O)O1	1433156	GNWVYSGIMJKWCD-BQBZGAKWSA-N	184.191	0.667	30	30	ACEC	
CC1=N[C@H]2C(=O)C=CC=C2S1(=O)=O	100082571	RHPNTCUMXJDYSX-QMMMGPOBSA-N	197.215	0.225	30	30	ACEC	
C[C@@H](CC#N)ON	14986316	VUIHTBYGRDVRDE-BYPYZUCNSA-N	100.121	0.179	30	30	ACEC	
C=C[C@@H]1CC[C@@H](C(=O)OCC)N1	34115495	ZAOGTANDWGQXED-SFYZADRCSA-N	169.224	0.856	30	30	ACEC	
Nc1ccc(C#CCO)cc1	88189478	XANNFDGZXZOZCG-UHFFFAOYSA-N	147.177	0.613	30	30	ACEC	
CCCNC(=O)NC(=O)CC#N	33506596	IPYUASJGSWVYAY-UHFFFAOYSA-N	169.184	0.136	30	30	ACEC	
C#C[C@@H](N)C1CCC1	83947434	DGDPNQUTOGWWCW-SSDOTTSWSA-N	109.172	0.747	30	30	ACEC	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CO	104454274	BAROCKUOBIXNNQ-KXUCPTDWSA-N	165.236	0.322	30	30	ACEC	
Nc1cccc(C#CC(=O)O)c1	118386953	RLQIIEYLVPXJJX-UHFFFAOYSA-N	161.160	0.705	30	30	ACEC	
C#Cc1cnn(C[C@@H]2CCOC2)c1	585143142	XCHVJJNMJKSGNU-JTQLQIEISA-N	176.219	0.901	30	30	ACEC	
N#C[C@]1(N)CCCOC1	34549448	SCSBLNWFFOGJEP-ZCFIWIBFSA-N	126.159	0.018	30	30	ACEC	
CC(=O)O[C@H]1C=C(F)C(=O)C1	39088780	VFXIVYNQJSZOND-YFKPBYRVSA-N	158.128	0.744	30	30	ACEC	
C[C@H](O)[C@H](C)C#N	39390862	ISMAITBIVCNVDT-UHNVWZDZSA-N	99.133	0.527	30	30	ACEC	
COc1cccc(C(=O)[C@H](N)C#N)c1	39090386	UCJXWVLYCPSKFT-SECBINFHSA-N	190.202	0.729	30	30	ACEC	
COCCOCCOCCCC#N	125763671	JWIMHPLTKVSQKU-UHFFFAOYSA-N	187.239	0.970	30	30	ACEC	
Cn1nccc1C=NO	378994536	KGEALGONKDGWHH-UHFFFAOYSA-N	125.131	0.228	30	30	ACEC	
CCOC(=O)C#CC1CC1	32299042	YQKWSKCBPAMHEJ-UHFFFAOYSA-N	138.166	0.963	30	30	ACEC	in-vitro
C=C1C[C@H]1C[C@H](N)C(=O)OC	39135462	XMLUKVQIPXPEIX-BQBZGAKWSA-N	155.197	0.453	30	30	ACEC	
C#C[C@H]1CCC[C@H](O)O1	39048846	FPRWPBGMMYTFKI-NKWVEPMBSA-N	126.155	0.507	30	30	ACEC	
COC(=O)CC(C)(C)C=O	39258803	RLJBQDVDJONDQX-UHFFFAOYSA-N	144.170	0.775	30	30	ACEC	
CSC(=NC#N)N(C)C	1734563	WFUOPVPMCDGIRK-UHFFFAOYSA-N	143.215	0.748	30	30	ACEC	
C[C@H]1OC(C)(C)O[C@H]1C=O	34077681	BWFCUWGVXQIDQS-RITPCOANSA-N	144.170	0.725	30	30	ACEC	
CO/C(C)=C1/C(=O)ON=C1C	45814029	AICWMWCDZWKCBN-AATRIKPKSA-N	155.153	0.840	30	30	ACEC	
COC(=O)c1ccc(N/C=N/O)nc1	4300691	NVEQJVNSZRKDLA-UHFFFAOYSA-N	195.178	0.698	30	30	ACEC	
C#CCN(CC#C)CCS	33872467	AIJJDLUUZFCWAI-UHFFFAOYSA-N	153.250	0.485	30	30	ACEC	
C#CCNCC(=O)OC(C)(C)C	37394283	FHRJHJLYLHPRPU-UHFFFAOYSA-N	169.224	0.551	30	30	ACEC	
C=CCC1(O)COC1	45028302	YSSORDAPEBFRKL-UHFFFAOYSA-N	114.144	0.324	30	30	ACEC	
C#CSC	100055701	UKRQTFFXHDKAMD-UHFFFAOYSA-N	72.132	0.940	30	30	ACEC	
CNC(=S)N=CN(C)C	254383325	DXYKSGDJIQPHSA-UHFFFAOYSA-N	145.231	0.081	30	30	ACEC	
COC(=O)[C@H]1C(=O)C=C[C@H]1C	39059533	FPYJBTNANPQLOT-IYSWYEEDSA-N	154.165	0.551	30	30	ACEC	
O=CCCOCC(F)F	130688364	AHTNTCOLJAREJG-UHFFFAOYSA-N	138.113	0.857	30	30	ACEC	
N#Cc1cnn2ccc(CO)cc12	238697360	ODBCRDDZDZRQMN-UHFFFAOYSA-N	173.175	0.698	30	30	ACEC	
CC1=CC(=O)CN(C)C1	95923729	JTODQIZKUXRTPW-UHFFFAOYSA-N	125.171	0.447	30	30	ACEC	
N#CC12CC1C2	5133286	BPPMXXJOMACYJD-UHFFFAOYSA-N	79.102	0.920	30	30	ACEC	
C=CCOCCOC	32298949	GSOBBSPKPFHUCK-UHFFFAOYSA-N	116.160	0.835	30	30	ACEC	
CC(=O)CNCCCC=O	39069254	QKHGJSYYKNVKSI-UHFFFAOYSA-N	143.186	0.144	30	30	ACEC	
CCOc1ccnc(N)c1C#N	39136153	VUINDQUUHOFWSQ-UHFFFAOYSA-N	163.180	0.934	30	30	ACEC	
CO/C=N/C#N	2585916	ODSJRSDWANAFRF-HWKANZROSA-N	84.078	0.142	30	30	ACEC	
N#CC1COCCOC1	258054470	RUYAXFPOFDWCAZ-UHFFFAOYSA-N	127.143	0.173	30	30	ACEC	
OCCSCCS	33804924	BTEAFSPWXRCITQ-UHFFFAOYSA-N	138.257	0.642	30	30	ACEC	in-vitro
C=C[C@H]1OC(C)(C)O[C@H]1C(=O)O	34087461	CBUWPZJLBKWKCP-PHDIDXHHSA-N	172.180	0.777	30	30	ACEC	
N#CC[C@@H](N)C(F)(F)F	84327431	BIELTGROXOWDQO-GSVOUGTGSA-N	138.092	0.790	30	30	ACEC	
CN(C)C=Nc1[nH]ncc1C#N	252679288	KHSMXXWEJUQZOF-UHFFFAOYSA-N	163.184	0.503	30	30	ACEC	
Cc1cc(=O)n(C)c(N=CN(C)C)n1	254315795	DHVYKHHGJQNMCS-UHFFFAOYSA-N	194.238	0.310	30	30	ACEC	
CO[C@@]1(CS)CCOC1	575449703	NICOVLLBVXQAHK-LURJTMIESA-N	148.227	0.722	30	30	ACEC	
C#C[C@H]1C[C@@H](N)CCO1	219278826	NZYFHLWOCDTTSL-BQBZGAKWSA-N	125.171	0.126	30	30	ACEC	
CCOC[C@H](C#N)C(=O)OC	75543015	NCSYSSLNWBRBDV-LURJTMIESA-N	157.169	0.336	30	30	ACEC	
CCC[C@H]1COS(=O)(=O)O1	100284954	PXTRGXMFFGBWFT-YFKPBYRVSA-N	166.198	0.447	30	30	ACEC	
C#CC[C@]1(C(=O)O)CCCCN1	722753100	WNJDYEUZWCUADV-SECBINFHSA-N	167.208	0.607	30	30	ACEC	
C=NN1CCC[C@H]1COC	33835552	OINQCAWDWPQCDV-ZETCQYMHSA-N	142.202	0.713	30	30	ACEC	
CCO[C@]1(C=O)CCCOC1	257986651	BLCJMXVXJSXXHH-QMMMGPOBSA-N	158.197	0.771	30	30	ACEC	
N#C[C@@]1(CF)CCNC1	107263846	YNTZKIGPZQPSSN-LURJTMIESA-N	128.150	0.459	30	30	ACEC	
CN1CCC[C@H](C=O)C1=O	39060909	UTUSLZOMFGRGTB-ZCFIWIBFSA-N	141.170	0.054	30	30	ACEC	
Cn1c(C#N)c2ccccn2c1=O	238561681	ARSJOSIWEICNAN-UHFFFAOYSA-N	173.175	0.510	30	30	ACEC	in-vitro
N#Cc1cccn2ncnc12	75529387	AWUFKZDDZTYSHL-UHFFFAOYSA-N	144.137	0.601	30	30	ACEC	
Cc1cc(O)nc(C#N)n1	39052681	AOFROGKFQOXHPD-UHFFFAOYSA-N	135.126	0.362	30	30	ACEC	
C#C[C@H]1OC(=O)N[C@H]1C(C)C	39103182	JWKZIJXBQZLHHY-RQJHMYQMSA-N	153.181	0.753	30	30	ACEC	
C=CCCCc1nc(O)c[nH]c1=O	45814494	PXQMFLQDFNWVTC-UHFFFAOYSA-N	180.207	0.984	30	30	ACEC	
CNC1(C#N)CC1	149564875	MTKBHIBTALLJEK-UHFFFAOYSA-N	96.133	0.262	30	30	ACEC	
CC(=O)[C@@H]1C[C@@H](C=O)[C@@]1(C)CO	39072618	BCRCYYDAZZBPGG-XHNCKOQMSA-N	170.208	0.409	30	30	ACEC	
CCOC[C@@H](C#N)C(=O)OC	75543014	NCSYSSLNWBRBDV-ZCFIWIBFSA-N	157.169	0.336	30	30	ACEC	
C[C@]12OCCC[C@@H]1O2	137967479	JJVZBOXSJHPUQJ-NTSWFWBYSA-N	114.144	0.912	30	30	ACEC	
O=CCc1cccc(CO)c1	39061952	YOXQUFXICPQFSW-UHFFFAOYSA-N	150.177	0.920	30	30	ACEC	
C#CCC[C@H](O)CCN	130359532	PSIQTFJMRYGGKN-ZETCQYMHSA-N	127.187	0.110	30	30	ACEC	in-vitro
C=CC1OCCCO1	1590522	MBUIVAAHRBEDCW-UHFFFAOYSA-N	114.144	0.935	30	30	ACEC	
C=C(C)C(=O)OCCOC(C)=O	3650024	ZTJNPDLOIVDEEL-UHFFFAOYSA-N	172.180	0.669	30	30	ACEC	
C=CCOC(=O)[C@@H]1CCCN1	34172543	FIPIQJXHJNVRRN-ZETCQYMHSA-N	155.197	0.468	30	30	ACEC	
O=CC1(F)CC1	96034496	INBDWECLMHXJTH-UHFFFAOYSA-N	88.081	0.687	30	30	ACEC	
N#Cc1cnn2ccc(N)cc12	238646179	ALSQASLHRJSATJ-UHFFFAOYSA-N	158.164	0.788	30	30	ACEC	
C=C1CO[C@H]2OCC[C@H]12	33975125	ITEHUTGZBAGJOG-RNFRBKRXSA-N	126.155	0.935	30	30	ACEC	
C#CCOC1COC1	606242884	HFFLONOQLWXIGN-UHFFFAOYSA-N	112.128	0.035	30	30	ACEC	
N#Cc1nsnc1C#N	5282284	NZCOHPKFJGEXCM-UHFFFAOYSA-N	136.139	0.281	30	30	ACEC	in-vitro
N#Cc1ccc2c(c1)N[C@H](C(=O)O)C2	238635409	PDMXWYYWQRSYBU-VIFPVBQESA-N	188.186	0.979	30	30	ACEC	
C=C[C@H]1OC(C)(C)O[C@H]1C=O	104528317	AMXAGLAPRRVGDY-RQJHMYQMSA-N	156.181	0.891	30	30	ACEC	
CC(C)(C)OC(=O)N1C[C@@H]1C=O	118520243	QBPYTROGYKSHBW-VJSCVCEBSA-N	171.196	0.805	30	30	ACEC	
CCOC(=O)[C@H](C#N)/C=N/O	238795338	XTVKBXSNJOIUKH-XMRNDYPQSA-N	156.141	0.149	30	30	ACEC	
C[C@H](O)C#CC(C)(C)[C@H](C)O	17555685	KXNQCOMPVJNIQX-YUMQZZPRSA-N	156.225	0.778	30	30	ACEC	
N#CC1(c2ccccn2)CNC1	148002094	HTHLNMHKEFZRPB-UHFFFAOYSA-N	159.192	0.446	30	30	ACEC	
Fc1ccc(B2OCCO2)cc1	198011320	QBBPVRDQYXXGDG-UHFFFAOYSA-N	165.960	0.568	30	30	ACEC	
COC(=O)[C@@H]1CC[C@@H]1C=O	39061198	OQZAJVAZYFQWLP-PHDIDXHHSA-N	142.154	0.385	30	30	ACEC	
CC(C)(C#N)COS(C)(=O)=O	49805378	XMHFZVYKNRRPMO-UHFFFAOYSA-N	177.225	0.512	30	30	ACEC	
N#CCOc1cccnc1	58517496	KPPRDWCYOVKVNP-UHFFFAOYSA-N	134.138	0.984	30	30	ACEC	
C#CC1CCN(S(C)(=O)=O)CC1	144912635	LBMKSUJQMGXWEJ-UHFFFAOYSA-N	187.264	0.291	30	30	ACEC	
C=CC[C@](C)(CN)C(=O)OC	39135295	GFOCRGQNLXRFEM-MRVPVSSYSA-N	157.213	0.701	30	30	ACEC	
N#CC1(C#N)CCNCC1	49804432	DHTIBNKESDRVJO-UHFFFAOYSA-N	135.170	0.403	30	30	ACEC	
C#CC12C3C4C1C1C2C3C41C(=O)O	757567434	IRRGEEUBJSVXSS-UHFFFAOYSA-N	172.183	0.442	30	30	ACEC	
C=CCN1CCN(CCCN)CC1	19688181	QVQMPYMOTYDNMO-UHFFFAOYSA-N	183.299	0.139	30	30	ACEC	
C=C1C[C@H](C(=O)OC)OC1=O	39066585	BUCSLIPAHYDPNT-RXMQYKEDSA-N	156.137	0.031	30	30	ACEC	
CC1(C)C[C@]1(N)C#N	104557007	LZECJKUQMLXNBD-LURJTMIESA-N	110.160	0.637	30	30	ACEC	
CN(C)CC#CCN1CCCC1=O	3642651	VFCXPAQOWQSKLL-UHFFFAOYSA-N	180.251	0.174	30	30	ACEC	
O/N=C1\CCCC[C@@H]1NO	15020183	CQKSYWLHHUXDGY-GZNKVARCSA-N	144.174	0.738	30	30	ACEC	
COC(=O)N1CC(=O)C=CC1(C)C	39126340	BCWIKKDYMPCRFU-UHFFFAOYSA-N	183.207	0.972	30	30	ACEC	
N#Cc1ccc([C@@H](N)CO)cc1	72197247	QTSZAQXPEBIDFE-VIFPVBQESA-N	162.192	0.550	30	30	ACEC	
CC(C)[C@@H](S)CN	82637670	PWVXCZPMQFLUEX-YFKPBYRVSA-N	119.233	0.900	30	30	ACEC	
O=CCOc1cccnc1	39051190	NLUXMPMNEDOPLE-UHFFFAOYSA-N	137.138	0.659	30	30	ACEC	
CC(=O)O/N=C/c1ccccn1	1558635	LYEMTBDCPVQOKS-UXBLZVDNSA-N	164.164	0.979	30	30	ACEC	
C#CCCS(C)(=O)=O	38843548	OBQRIFORODSOHO-UHFFFAOYSA-N	132.184	0.054	30	30	ACEC	
O=C1C=CC(=O)C1C(=O)C(F)(F)F	100041229	WHXJHXAUHHSCHH-UHFFFAOYSA-N	192.092	0.442	30	30	ACEC	
C=CCOC1=CC(=O)C=CC1=O	100081731	BMYZFVWZCNCJFG-UHFFFAOYSA-N	164.160	0.781	30	30	ACEC	
CCC[C@@H]1COS(=O)(=O)O1	100284951	PXTRGXMFFGBWFT-RXMQYKEDSA-N	166.198	0.447	30	30	ACEC	
CCN(CC)CC#C[C@H](C)O	5715136	ZBCYIXSZVFKXMB-VIFPVBQESA-N	155.241	0.712	30	30	ACEC	in-vitro
C[C@@H]1CN(C)CCN1C[C@@H]1CO1	39113752	QJDIOCZPTGRLIX-RKDXNWHRSA-N	170.256	0.021	30	30	ACEC	
C(C[C@H]1CO1)OCC[C@H]1CO1	2023120	CMZHETMDWDVBCX-YUMQZZPRSA-N	158.197	0.581	30	30	ACEC	
N#CCOC[C@@H]1CCCO1	19483846	YFPCODCXPLBMJS-ZETCQYMHSA-N	141.170	0.706	30	30	ACEC	
CC(C)(C=O)O[C@H]1CCOC1	307108210	AUHQMVJCHGXYOH-ZETCQYMHSA-N	158.197	0.769	30	30	ACEC	
CS/C(=N/O)C(=O)N(C)C	5688677	KIDWGGCIROEJJW-GQCTYLIASA-N	162.214	0.225	30	30	ACEC	
C=CCC[C@H](N)C(=O)OC	34539065	PXKKJZHRWICJMF-LURJTMIESA-N	143.186	0.453	30	30	ACEC	
C=C(C(=O)OC)[C@@H](C)C(=O)OC	39268824	KXNLSTIZFSBQOW-ZCFIWIBFSA-N	172.180	0.525	30	30	ACEC	
ON=Cc1ccncn1	242620145	PUVYLIOTFMFXOB-UHFFFAOYSA-N	123.115	0.285	30	30	ACEC	
CC1(C)OCC(C=O)CO1	38282057	ALKYTHSHCFHVTO-UHFFFAOYSA-N	144.170	0.584	30	30	ACEC	
O=C(NO)[C@H]1COC(C2CCCC2)=N1	39112678	YPZNHTUYEAGTIS-SSDOTTSWSA-N	198.222	0.479	30	30	ACEC	
C#C[C@H](N)CC[C@H](C)N	6020656	QIADQCOYEFCREQ-BQBZGAKWSA-N	126.203	0.074	30	30	ACEC	in-vivo
C#CC1(C(=O)O)CCOCC1	722523723	UNYZHEATJZZZPV-UHFFFAOYSA-N	154.165	0.501	30	30	ACEC	
C=C(Br)CNO	2265384470	GAUFGBNWOLVATR-UHFFFAOYSA-N	151.991	0.874	30	30	ACEC	
CCOCCS	5298843	ZKHZEAOYIJBZBM-UHFFFAOYSA-N	106.190	0.953	30	30	ACEC	in-vitro
O=C1C=N[C@@H](S)S1	39134605	CLZLWWMCFNJWMN-VKHMYHEASA-N	133.197	0.544	30	30	ACEC	
C=C(F)CNC	104630105	UPZLKJCTFLCRJN-UHFFFAOYSA-N	89.113	0.689	30	30	ACEC	
COC(=O)[C@@H]1C(=O)C=C[C@H]1C	39059535	FPYJBTNANPQLOT-VDTYLAMSSA-N	154.165	0.551	30	30	ACEC	
C=C1CN2C(=O)C[C@H]2O[C@H]1C	39080473	RWNQYQPLDPTYNP-POYBYMJQSA-N	153.181	0.520	30	30	ACEC	
CC#[N+][O-]	64624530	PFCUZDIEKKTHCH-UHFFFAOYSA-N	57.052	0.837	30	30	ACEC	in-vitro
CC(=O)O[C@@H](C)C=O	6020344	FXPPNKAYSGWCQG-BYPYZUCNSA-N	116.116	0.137	30	30	ACEC	in-vitro
C#CC[C@]1(C(=O)O)CCNC1	86336709	IFSHDLOJLDLZQD-QMMMGPOBSA-N	153.181	0.074	30	30	ACEC	
C=C[C@@H]1CC[C@@H](OC=O)[C@@H](O)C1	238711131	YJWNLIAMRIUWFT-HRDYMLBCSA-N	170.208	0.875	30	30	ACEC	
N#CCN=S1(=O)CCCC1	299805471	PMCAALXWRQCXMF-UHFFFAOYSA-N	158.226	0.772	30	30	ACEC	
O=C1OCC[C@@H]1S	5134264	SUWCVSZZLFOSJL-VKHMYHEASA-N	118.157	0.232	30	30	ACEC	in-vitro
C=C1CNCCOC1	197121621	CLXANQYKLVSDPR-UHFFFAOYSA-N	113.160	0.162	30	30	ACEC	
CC(C)(C)N[C@@H](CC#N)C(=O)O	514287169	JHJVBMXRRYLBFO-LURJTMIESA-N	170.212	0.741	30	30	ACEC	
C1[C@H]2[C@@H]3C[C@H]([C@H]2[C@H]2O[C@@H]12)[C@H]1O[C@@H]31	227522661	BQQUFAMSJAKLNB-LDTLVHTGSA-N	164.204	0.807	30	30	ACEC	
O=C=C=C1C=CC=CC1=O	39049068	YWPSDYGMWCBOEN-UHFFFAOYSA-N	132.118	0.595	30	30	ACEC	
C=CCC(=O)[C@H]1O[C@H]1C	45820550	ALFBWJZXBZOSBO-FSPLSTOPSA-N	126.155	0.919	30	30	ACEC	
N#Cc1cc(N)cc(CN)c1	95764624	LTKCNBZVUAONSB-UHFFFAOYSA-N	147.181	0.599	30	30	ACEC	
C[C@H](O)C(C)(C)C#C[C@@H](C)O	17555683	KXNQCOMPVJNIQX-SFYZADRCSA-N	156.225	0.778	30	30	ACEC	
CC1(C)O[C@H]2C=CC(=O)[C@@H]2O1	34128822	UWXUDHGKUWPPGB-BQBZGAKWSA-N	154.165	0.645	30	30	ACEC	
C#Cc1cc(O)ccn1	104459485	AFXADXOEWYLBKD-UHFFFAOYSA-N	119.123	0.769	30	30	ACEC	
O=C1Nc2ncccc2/C1=N/O	15775141	KVOOCKIXYUMIKC-UHFFFAOYSA-N	163.136	0.212	30	30	ACEC	
C#CCOC1CCOCC1	196388287	LEJNNXAVSLOWIS-UHFFFAOYSA-N	140.182	0.815	30	30	ACEC	
C=CCO[C@@H]1NC(=O)N[C@@H]1OCC=C	2014139	GWBFJJQNFCHKNQ-OCAPTIKFSA-N	198.222	0.357	30	30	ACEC	
N#Cc1nc(C(=O)O)cs1	75847110	JVDDKWORZYQKOK-UHFFFAOYSA-N	154.150	0.713	30	30	ACEC	in-vitro
COC(=O)[C@H]1CC[C@H]1C=O	39061204	OQZAJVAZYFQWLP-WDSKDSINSA-N	142.154	0.385	30	30	ACEC	
C=CC[C@H](O)C(C)=O	100080567	XQUYLAGLGAHCHT-LURJTMIESA-N	114.144	0.512	30	30	ACEC	
CCN1C(=O)C(=NN)c2ccccc21	254736588	OWZFTGKVBIKFDD-UHFFFAOYSA-N	189.218	0.716	30	30	ACEC	
N#Cc1ccc(NC(=O)CN)cc1	11957285	ZUTONSVCWQYYCH-UHFFFAOYSA-N	175.191	0.455	30	30	ACEC	
N#Cc1ncn(C2CCNCC2)n1	61842246	MYZURAPZEHJKIU-UHFFFAOYSA-N	177.211	0.074	30	30	ACEC	in-vitro
O=C(NO)c1cc(O)ccc1O	13510002	WPYOWVSPPNVWCV-UHFFFAOYSA-N	169.136	0.217	30	30	ACEC	
C[C@H](CC#N)NN=C1CCN(C)CC1	72266512	HDGJPMNLBBTMKI-SECBINFHSA-N	194.282	0.960	30	30	ACEC	in-vitro
C=C[C@](C)(O)CC(=O)O	75523598	JZWQNRBDWROLMD-LURJTMIESA-N	130.143	0.398	30	30	ACEC	in-vitro
C=CCC(CC)(CO)CO	90586549	QZMSJXAOPCOVMI-UHFFFAOYSA-N	144.214	0.944	30	30	ACEC	in-vitro
C/N=C/Nc1nnc(C)s1	306835484	SPBVWMAJIGKFES-UHFFFAOYSA-N	156.214	0.917	30	30	ACEC	
N#Cc1ccc([C@@H](N)C(=O)O)nc1	104660425	UIHDSEGKCISMCH-SSDOTTSWSA-N	177.163	0.038	30	30	ACEC	
CC(=O)NC1=CC(=O)C(F)=CC1=O	100295847	SEUNOKMMLOCGHJ-UHFFFAOYSA-N	183.138	0.012	30	30	ACEC	
C#C[C@@]1(O)CCC(=C)[C@H]1O	238707055	QFLFJVMCFXEFAY-HTQZYQBOSA-N	138.166	0.062	30	30	ACEC	
C1OPOC[C@H]2O[C@H]12	39132390	XYPNUXHEPRSGLW-QWWZWVQMSA-N	134.071	0.309	30	30	ACEC	
O=C(CCS)OCCS	5113739	ROKHJQGWQDMQSQ-UHFFFAOYSA-N	166.267	0.779	30	30	ACEC	
CC1=C(O)C(=O)[C@@](C)([C@@H](C)O)O1	31351004	HEBLFQHRAHRFNP-SVGQVSJJSA-N	172.180	0.515	30	30	ACEC	
C[C@@]1(C=O)C[C@@H]2CCCN2O1	36436818	XFZFZOOMUNWHBQ-YUMQZZPRSA-N	155.197	0.744	30	30	ACEC	
CN(CC#N)CC(F)F	45050439	BNQFMHRMFZHPOT-UHFFFAOYSA-N	134.129	0.707	30	30	ACEC	
C1[C@H]2[C@@H]3C[C@@H]([C@@H]4O[C@H]34)[C@H]2[C@H]2O[C@@H]12	250511298	BQQUFAMSJAKLNB-XONCRIOHSA-N	164.204	0.807	30	30	ACEC	
O=C[C@H](O)c1ccccc1	100495577	JCISRQNKHZNVHJ-QMMMGPOBSA-N	136.150	0.919	30	30	ACEC	
CC1(C)C[C@@]1(N)C#N	104557011	LZECJKUQMLXNBD-ZCFIWIBFSA-N	110.160	0.637	30	30	ACEC	
COC(=O)/C=N/c1ccc(O)cc1O	198657549	HTYQRTORSHUAGO-BJMVGYQFSA-N	195.174	0.973	30	30	ACEC	
C#CC[C@@H]1CCOC1=O	199779356	SFGUNWARMKWBPC-ZCFIWIBFSA-N	124.139	0.573	30	30	ACEC	
Nc1ncc2c(n1)CCCC2=NO	307933664	JUNJPHQJUHIBMI-UHFFFAOYSA-N	178.195	0.573	30	30	ACEC	
O=CCOc1cncnc1	39052436	ILYLDZFTLJKGRN-UHFFFAOYSA-N	138.126	0.054	30	30	ACEC	
CCOC(=O)ON1C(=O)CCC1=O	43099958	GGIDWPFJFKVALD-UHFFFAOYSA-N	187.151	0.224	30	30	ACEC	
Cc1cnc(C=NO)n1C	713395363	HZKRLOOGSZSJEB-UHFFFAOYSA-N	139.158	0.537	30	30	ACEC	
N/C(=N\O)c1ccc2nonc2c1	4361979	OJACFSFQINRGNT-UHFFFAOYSA-N	178.151	0.317	30	30	ACEC	
CC(=O)C1=NNC(C)(C)[C@H]1C#N	39071865	JFWPXVVAJQNXPX-LURJTMIESA-N	165.196	0.453	30	30	ACEC	
Cn1c(C#N)[n+]([O-])c2ccccc21	95922669	DOOIWVTVAIATOD-UHFFFAOYSA-N	173.175	0.683	30	30	ACEC	
C=C[C@@H]1OC(C)(C)O[C@@H]1C=O	21987945	AMXAGLAPRRVGDY-NKWVEPMBSA-N	156.181	0.891	30	30	ACEC	
C#CCCN1CC[C@](CO)(OC)C1	401890891	XFFGUNISRHWDKS-JTQLQIEISA-N	183.251	0.093	30	30	ACEC	
CC(C)=N/N=C1\NC(=O)[C@H](C)S1	18118799	GERBDSYNZUNKSH-YFKPBYRVSA-N	185.252	0.990	30	30	ACEC	
N#CCCCC=O	34582190	FNEARBHZFXEPFD-UHFFFAOYSA-N	97.117	0.879	30	30	ACEC	
COC(C)(C)C=O	59423938	HSCUZOQCNBPBST-UHFFFAOYSA-N	102.133	0.610	30	30	ACEC	
CC(=O)C1=C(C)O[C@@H](C)C1=O	85221875	PAQLUNHARDKSPD-LURJTMIESA-N	154.165	0.837	30	30	ACEC	
C=C[C@H]1CC(=O)C=CN1	104690301	VHKMSGHGUHCVEN-LURJTMIESA-N	123.155	0.617	30	30	ACEC	
N#C[C@@H]1CCN[C@@H]2C[C@H]12	260589499	YBQQFIRKRWVYRB-RRKCRQDMSA-N	122.171	0.508	30	30	ACEC	
C(C[C@@H]1CO1)OCC[C@@H]1CO1	2023126	CMZHETMDWDVBCX-HTQZYQBOSA-N	158.197	0.581	30	30	ACEC	
C=C[C@@H]1C[C@@]1(C#N)C(=O)OC	39087647	GSLOQSICLLNPJE-SVRRBLITSA-N	151.165	0.875	30	30	ACEC	
C#CCCO[C@@H](C)C(=O)O	135220012	FMTFVHGFYJZADU-LURJTMIESA-N	142.154	0.499	30	30	ACEC	
C#C[C@@]1(OC(N)=O)CCCC[C@@H]1O	39094508	MNQJMGOUKMSDLW-IONNQARKSA-N	183.207	0.389	30	30	ACEC	
N#CCCOCC(O)COCCC#N	38644005	KBUBTZMZSVZFQU-UHFFFAOYSA-N	198.222	0.208	30	30	ACEC	
C=C(CC)CO	38665022	JKLUVCHKXQJGIG-UHFFFAOYSA-N	86.134	0.945	30	30	ACEC	in-vitro
CC(=O)/C(Br)=C/N	96332066	YRAXNWLPTRGJKD-RQOWECAXSA-N	164.002	0.770	30	30	ACEC	
C=C[C@@H](C)OC(=O)[C@H](C)O	34787270	URWZCRABWPAGFC-RITPCOANSA-N	144.170	0.485	30	30	ACEC	
CC1(C)C(=N)NOC1=O	584880095	PKKRNKREJVAJOG-UHFFFAOYSA-N	128.131	0.051	30	30	ACEC	in-vitro
C=CC[C@@H](C=O)C(=O)OCC	33506335	YUPFMQXKQATEPA-ZETCQYMHSA-N	156.181	0.941	30	30	ACEC	
CO[C@@H](C)C=O	6020343	HZVKHMQXJYFYRF-BYPYZUCNSA-N	88.106	0.220	30	30	ACEC	
C=C[C@H](C)NC	34241197	PMGNVDPARHYFIN-YFKPBYRVSA-N	85.150	0.780	30	30	ACEC	in-vitro
CC(=O)NC(C)(C)CS	238069806	XWGPVTZOVPKRHZ-UHFFFAOYSA-N	147.243	0.831	30	30	ACEC	
CN1CCC[C@]2(CO2)C1=O	713000232	ALCDSHUUSDHQRB-ZETCQYMHSA-N	141.170	0.008	30	30	ACEC	
CCOC(=O)[C@H](C#N)[C@@H](C)C#N	62718207	QQUMBAZXHHCNOC-NKWVEPMBSA-N	166.180	0.849	30	30	ACEC	in-vitro
N#Cc1ccc(CC(=O)O)nc1	230854562	UJABRARBVZMEML-UHFFFAOYSA-N	162.148	0.580	30	30	ACEC	in-vitro
C#C[C@@H](N)CC[C@H](C)N	6020644	QIADQCOYEFCREQ-NKWVEPMBSA-N	126.203	0.074	30	30	ACEC	in-vivo
CN1CCN/C(=N\O)C1(C)C	39113599	ORMGOBFYNYZRRN-UHFFFAOYSA-N	157.217	0.088	30	30	ACEC	
C=C(C)P(=O)(O)O	32226643	YOKDQEBPBYOXHX-UHFFFAOYSA-N	122.060	0.698	30	30	ACEC	
C=C1CO[C@@H]2OCC[C@@H]12	33975127	ITEHUTGZBAGJOG-BQBZGAKWSA-N	126.155	0.935	30	30	ACEC	
C=C[C@@]1(O)CCOC1	34721844	GBVNQFXVSWUSFV-ZCFIWIBFSA-N	114.144	0.324	30	30	ACEC	
C[C@H](S)[C@H](C)CO	14589092	RFMHFOPFUZZBAD-UHNVWZDZSA-N	120.217	0.933	30	30	ACEC	
C[C@H](O)[C@@H](C)C#N	39390861	ISMAITBIVCNVDT-WHFBIAKZSA-N	99.133	0.527	30	30	ACEC	
CO/C(O)=C(/[N+]#N)C(C)=O	137154152	ZBCRHIQRNYDVMB-UHFFFAOYSA-O	143.122	0.802	30	30	ACEC	
C[C@@H]1CNC(=O)[C@@]1(C#N)C1CC1	231394143	DQVJCDONHAWZSR-HZGVNTEJSA-N	164.208	0.672	30	30	ACEC	
C#C[C@H](COC)NC(C)C	307729361	FWQXBAVAAVABRP-MRVPVSSYSA-N	141.214	0.633	30	30	ACEC	
CC(=NNC(=S)NN)c1ccco1	4105380	RBNXAFXYKLJKMB-UHFFFAOYSA-N	198.251	0.341	30	30	ACEC	
N#CCNCC(F)(F)F	20070243	COWDLHURJMOZKJ-UHFFFAOYSA-N	138.092	0.662	30	30	ACEC	in-vitro
C=CCOCCOCCOC(=O)O	96331822	PIHOSZMDGMWRSM-UHFFFAOYSA-N	190.195	0.900	30	30	ACEC	
O[C@H]1CC[C@@H]1S	306973497	XAOHFRSPQOTKFQ-IMJSIDKUSA-N	104.174	0.440	30	30	ACEC	
CN1C(=O)/C(=N/N)c2ccccc21	3211464	WEJSLWMWNXETNI-DHZHZOJOSA-N	175.191	0.326	30	30	ACEC	
C#CC[C@H](C)C(=O)OC	75421380	OLKZKTPKVOMJGQ-LURJTMIESA-N	126.155	0.819	30	30	ACEC	in-vitro
C[C@@H]1C[C@@H]2O[C@@H]2/C=C\[C@H](O)CC(=O)O1	104395598	JCWPVPJYCLLPQL-PHKLUEOISA-N	198.218	0.396	30	30	ACEC	
N#C[C@@H]1CCN[C@H]2C[C@@H]21	260589501	YBQQFIRKRWVYRB-XVMARJQXSA-N	122.171	0.508	30	30	ACEC	
CCOC(C#C[C@@H](C)O)OCC	34567405	NUYIPJRBAIRPDV-MRVPVSSYSA-N	172.224	0.770	30	30	ACEC	
C[C@H](CC#N)N1CCNCC1	37996056	OCQNQSVWYZCNDL-MRVPVSSYSA-N	153.229	0.194	30	30	ACEC	
C#C[C@@H]1CCC[C@H](O)O1	39048844	FPRWPBGMMYTFKI-RNFRBKRXSA-N	126.155	0.507	30	30	ACEC	
COC(=O)[C@H]1CC[C@@H]1C=O	39061200	OQZAJVAZYFQWLP-RITPCOANSA-N	142.154	0.385	30	30	ACEC	
N#CC1(C2(O)CCNCC2)CC1	307673329	DBIXCMLDCCDKJD-UHFFFAOYSA-N	166.224	0.405	30	30	ACEC	
S[C@H]1CCNC1	39601426	TZVFQFLWFZUIQS-BYPYZUCNSA-N	103.190	0.278	30	30	ACEC	
C=CCOCCNC	51841498	KYSOMVASXGZGSI-UHFFFAOYSA-N	115.176	0.408	30	30	ACEC	
Cc1nnc(N/C=N/O)s1	15906907	LGJGOYPSDBIXLE-UHFFFAOYSA-N	158.186	0.676	30	30	ACEC	
C=CCCCN1CCN(N)CC1	39113677	CXNNMHWPGZMQLO-UHFFFAOYSA-N	169.272	0.444	30	30	ACEC	
CC[C@@H]1C(=O)OC[C@H]1CC=O	96347845	ROZVCNIBONSAOG-RQJHMYQMSA-N	156.181	0.775	30	30	ACEC	
CN[C@H](C#N)CCCCO	71973279	RRNUHTJCWHTTID-ZETCQYMHSA-N	142.202	0.261	30	30	ACEC	
N#CC1(C(N)=O)CCC1	82730582	AACRNVSNVJHCII-UHFFFAOYSA-N	124.143	0.166	30	30	ACEC	
O=C[C@H]1[C@@H]2C=C[C@@H]1[C@H](C=O)C2	263589993	VTGBKOOJCUYATH-XAVMHZPKSA-N	150.177	0.823	30	30	ACEC	
CO/N=C(\C)C1=CCCNC1	4771269	TZFNOBGSZJAFME-JXMROGBWSA-N	154.213	0.928	30	30	ACEC	
C=CCO[C@H](C)CN	52598887	PKIQCQJDGKHCAS-ZCFIWIBFSA-N	115.176	0.536	30	30	ACEC	in-vitro
N[C@H](C=O)c1ccccc1	59902454	PCRFFXYXNNSCDH-MRVPVSSYSA-N	135.166	0.885	30	30	ACEC	
O[C@@H]1CC[C@@H](S)C1	113031616	NZMQVPJAJLBKMR-RFZPGFLSSA-N	118.201	0.830	30	30	ACEC	
O=C(NO)[C@@H]1C[C@H]2C=C[C@H]1C2	136461884	IJKQNYVVENYLEA-LYFYHCNISA-N	153.181	0.704	30	30	ACEC	
CC(=O)N(O)c1cccc(CO)c1	39128499	VLOLJYPCIICPRP-UHFFFAOYSA-N	181.191	0.921	30	30	ACEC	
O=C(O)/C(=N/O)c1cccnc1	39058538	HXQUIONKMXRBQC-RMKNXTFCSA-N	166.136	0.345	30	30	ACEC	
O=C(O)CCOCCS	137711360	ZSOWTTJLZBIPQR-UHFFFAOYSA-N	150.199	0.408	30	30	ACEC	
CC(C)(C#N)[N+](=O)[O-]	5439143	DCRYEPXLTRMYOW-UHFFFAOYSA-N	114.104	0.565	30	30	ACEC	
C#C[C@H](C(=O)O)C(C)C	104732054	CAOWQGGUYQHUDG-LURJTMIESA-N	126.155	0.976	30	30	ACEC	
COC(CS)OC	34371318	NHSVBZUCAFSNBR-UHFFFAOYSA-N	122.189	0.535	30	30	ACEC	
C[C@@H]1C[C@H](O)/C=C/C(=O)/C=C\C(=O)O1	139782811	JWBPDRMVPZPOHO-RQBIMOGRSA-N	196.202	0.364	30	30	ACEC	
CO[C@@H]1C[C@@H](C=O)[C@@H](C)O1	145720320	HWTOMCWXNNJTIY-VQVTYTSYSA-N	144.170	0.583	30	30	ACEC	
N#C[C@H]1CC12CNC2	260375301	ZVGANRDNIJZYNT-RXMQYKEDSA-N	108.144	0.119	30	30	ACEC	
CSc1n[nH]c(O)c1C#N	45821532	PIYUMQJVGBTDLZ-UHFFFAOYSA-N	155.182	0.709	30	30	ACEC	
N#Cc1nc(Br)cnc1O	2265369599	MYZYFXJMCXZYMR-UHFFFAOYSA-N	199.995	0.816	30	30	ACEC	
C=C(C)C1(S(N)(=O)=O)CC1	39053866	VOXFULDHERFQPA-UHFFFAOYSA-N	161.226	0.384	30	30	ACEC	
Cc1cnc(CNC(=O)CC#N)cn1	39115392	FEJDOQVGMOZEHB-UHFFFAOYSA-N	190.206	0.315	30	30	ACEC	
CC(=O)C#C[C@@]12CCC[C@@H]1O2	39132379	JQCUNNVHWFZNCZ-IUCAKERBSA-N	150.177	0.900	30	30	ACEC	
C#CC[C@H]1CCNC1	116405802	XFVRONUUXBJNFI-ZETCQYMHSA-N	109.172	0.619	30	30	ACEC	
C#CC1(CCO)CC1	213888749	SAXWBLYTPVXPHC-UHFFFAOYSA-N	110.156	0.782	30	30	ACEC	
C#C[C@H](O)C1CC1	5500498	NFQRIJRWUCDRPN-LURJTMIESA-N	96.129	0.391	30	30	ACEC	
CCCCS(=O)(=O)CC#N	36333535	UREFDGWWCJDFRV-UHFFFAOYSA-N	161.226	0.725	30	30	ACEC	in-vitro
CO[C@@H]1C[C@H](C=O)[C@H](C)O1	255977709	HWTOMCWXNNJTIY-XVMARJQXSA-N	144.170	0.583	30	30	ACEC	
C=C/C=N/O	14679874	KMNIXISXZFPRDC-ONEGZZNKSA-N	71.079	0.632	30	30	ACEC	
C/N=C(/CS[N+](=O)[O-])OC	44710283	WRGWFTDVTRWAOR-PLNGDYQASA-N	164.186	0.586	30	30	ACEC	
Cn1cc(C(Cl)=NO)cn1	242543457	KAOLPHCUMHDANC-UHFFFAOYSA-N	159.576	0.795	30	30	ACEC	
Cc1cnoc1C#N	259525628	XWCJMGVRCAXUSA-UHFFFAOYSA-N	108.100	0.855	30	30	ACEC	
COc1ccc(C=NNC(=N)N)cc1	6681108	KBAGVDXUQHVTTE-UHFFFAOYSA-N	192.222	0.512	30	30	ACEC	
O=C[C@]12[C@H]3[C@H]4[C@@H]5C[C@H]([C@H]41)[C@@H]2[C@@H]53	257149552	KBQQUSKGZZYAJK-UGDOAIIHSA-N	146.189	0.943	30	30	ACEC	
C#C/C=C/OC	1692444	VTWTUVLDYHBQTC-SNAWJCMRSA-N	82.102	0.780	30	30	ACEC	
C=CCN1CCN(C(N)=S)CC1	55460207	NUYKXHPDFCEPDX-UHFFFAOYSA-N	185.296	0.034	30	30	ACEC	
CN1CCO[C@@H](CS)C1	86005895	REFJZEIBFVKVFZ-ZCFIWIBFSA-N	147.243	0.247	30	30	ACEC	
CNC1=CCCCC1=O	104400456	WDLOOXNSHGYRSN-UHFFFAOYSA-N	125.171	0.843	30	30	ACEC	
C#CCN1CC(OCC)=CC1=O	142257	BUSWJPLDYFECRI-UHFFFAOYSA-N	165.192	0.382	30	30	ACEC	
O=C1C=Cc2nocc2C1=NO	383829033	ZFWJRNIBJUZNRA-UHFFFAOYSA-N	164.120	0.449	30	30	ACEC	
CC[C@@H]1C[C@@H](C=O)C(=O)O1	39061024	KRDGELSKNAZFSS-NTSWFWBYSA-N	142.154	0.527	30	30	ACEC	
C#CC(C)(C)CN	104652939	PCALDSSOWAKEOT-UHFFFAOYSA-N	97.161	0.605	30	30	ACEC	
CNN=Cc1cccc(O)c1	388134656	WOOCJXLUUMIXPZ-UHFFFAOYSA-N	150.181	0.946	30	30	ACEC	
O=C(O)/C=N/NCc1ccccc1	100584192	QEWQWLKPSSCBGW-YRNVUSSQSA-N	178.191	0.847	30	30	ACEC	
C=CC(=O)COC	33823011	QTDSKVOHJOFQES-UHFFFAOYSA-N	100.117	0.388	30	30	ACEC	
O=C[C@H]1Oc2ccccc2C1=O	39136396	QRBOGLHPHCRAJX-MRVPVSSYSA-N	162.144	0.829	30	30	ACEC	
C[C@@H]1OS(=O)(=O)O[C@H]1C	1605174	POVNYOLUWDFQOZ-IMJSIDKUSA-N	152.171	0.055	30	30	ACEC	
C[C@@H]1CC[C@@H](O)[C@H](C=O)C1	39061046	BJIUPFFSEJUVOO-GJMOJQLCSA-N	142.198	0.982	30	30	ACEC	
CC[C@@H](C(=O)O)/[N+]([O-])=N/OC	137569542	RIPDXRXJNDEEBR-GQBARPDMSA-N	162.145	0.374	30	30	ACEC	
N#C[C@@H](Cc1ccsc1)C(N)=O	95347944	AUXFEVIXSAHYSH-SSDOTTSWSA-N	180.232	0.916	30	30	ACEC	in-vitro
CN(C)CCC/C(N)=N/O	19483683	IRHUQUBXVJCDJH-UHFFFAOYSA-N	145.206	0.075	30	30	ACEC	in-vitro
C#CCSC	32163098	YTXIGMLQHXRSEC-UHFFFAOYSA-N	86.159	0.983	30	30	ACEC	
C#CCOC[C@@H]1CCCN1	51816369	QZJDIGMCWHNAKJ-QMMMGPOBSA-N	139.198	0.388	30	30	ACEC	
N#CCS(=O)(=O)[C@H]1C2C[C@@H]3C1[C@@H]3C2	147132403	RDBKBXCNVIFDRV-YQXWHEHVSA-N	197.259	0.579	30	30	ACEC	
CCC#CCC(=O)O	33822198	JHBKYZNFFMIFDA-UHFFFAOYSA-N	112.128	0.875	30	30	ACEC	
N#C[C@@H]1CSCCN1	90225756	SYLUMQBLQRVEPK-RXMQYKEDSA-N	128.200	0.215	30	30	ACEC	in-vitro
CCOC(=O)C[S+]1CCCC1	38611919	NBMPFCYRTLCWQR-UHFFFAOYSA-N	175.273	0.962	30	30	ACEC	
O/N=C/c1c(O)cccc1O	307362256	GCFSQXQKEFZDBZ-XBXARRHUSA-N	153.137	0.906	30	30	ACEC	
C=C(C)COCC(=O)O	21997272	KWBYXBYRUHMDAR-UHFFFAOYSA-N	130.143	0.664	30	30	ACEC	
CN1CC[C@@H](S)C1=N	95924366	FLXPJIIXCQDNHZ-SCSAIBSYSA-N	130.216	0.598	30	30	ACEC	
C#CCCO[C@H](C)C(=O)O	134170429	FMTFVHGFYJZADU-ZCFIWIBFSA-N	142.154	0.499	30	30	ACEC	
CC#C[C@H](C)N	83592184	HXMBFZYELIIEJI-YFKPBYRVSA-N	83.134	0.357	30	30	ACEC	
CC[C@H]1C(=O)OC[C@H]1CC=O	96347844	ROZVCNIBONSAOG-RNFRBKRXSA-N	156.181	0.775	30	30	ACEC	
C#CCN(C)CC(=O)OC(C)(C)C	308255650	IZWDCIHJHOVGIQ-UHFFFAOYSA-N	183.251	0.893	30	30	ACEC	
C=C(O)[C@H](O)C(=O)CC	100091553	UKHLZYXTULWTNR-LURJTMIESA-N	130.143	0.398	30	30	ACEC	
COC(=O)C1(CC=O)CCC1	700990253	VRRLETIALJDQGI-UHFFFAOYSA-N	156.181	0.919	30	30	ACEC	
CC(=N)NCCC#N	104692820	JYEZSLGFWMVUAU-UHFFFAOYSA-N	111.148	0.487	30	30	ACEC	
N#Cc1cc(C(=O)O)ncn1	261011849	WKBZIMALGITKOW-UHFFFAOYSA-N	149.109	0.046	30	30	ACEC	
C=C1C(=O)C[C@H]1C(=O)OC	39087236	MKYFKGBSOHKNPV-RXMQYKEDSA-N	140.138	0.305	30	30	ACEC	
COC(=O)C(C)(C)C(C#N)C#N	113585475	KXZDXMJBQNTYIG-UHFFFAOYSA-N	166.180	0.849	30	30	ACEC	
C[C@H]1CNC[C@@H](C#N)C1	238473907	KLKXWOZRCZWLNA-RNFRBKRXSA-N	124.187	0.756	30	30	ACEC	
O=C1C=CC=CC1=CNO	2265369563	GFCNBJDXQMZOOC-UHFFFAOYSA-N	137.138	0.544	30	30	ACEC	
C=CC[C@@H]1OC(=O)[C@H](C)OC1=O	39135191	MEJWTGVMNYEBMC-WDSKDSINSA-N	170.164	0.420	30	30	ACEC	
N#Cc1ccc(/C(N)=N/O)nc1	88608624	CZEOZNIOPJZBMW-UHFFFAOYSA-N	162.152	0.048	30	30	ACEC	
CN/C(=N/N)c1ccc(F)cc1	90225625	HFYVJANDVAMGGD-UHFFFAOYSA-N	167.187	0.665	30	30	ACEC	in-vitro
C#C[C@@](C)(O)c1cnccn1	116555535	IWOPDHMRPATBIB-MRVPVSSYSA-N	148.165	0.317	30	30	ACEC	
C#CC[C@@H]1CCN(C(N)=O)C1	887340943	QINPYGZSZKPYTA-SSDOTTSWSA-N	152.197	0.410	30	30	ACEC	
CC#CCCC=O	60710448	KMDMSXVIDJWOQL-UHFFFAOYSA-N	96.129	0.989	30	30	ACEC	
C#Cc1ccnc(C(=O)O)c1	209847560	OERKUWQAWMMGOB-UHFFFAOYSA-N	147.133	0.761	30	30	ACEC	
N#C[C@H]1CN2CC[C@H]1C2	250855486	PFAUUHBCMMOTPG-BQBZGAKWSA-N	122.171	0.462	30	30	ACEC	
NC(=S)NN=Cc1ccsc1	252448698	ZSSANNLIWCSLCB-UHFFFAOYSA-N	185.277	0.915	30	30	ACEC	
CS(=O)(=O)c1ccc(/C=N/O)cc1	35855063	PQWFPBVVLCIUCW-RMKNXTFCSA-N	199.231	0.898	30	30	ACEC	
N/C(=N\O)c1ccc([N+](=O)[O-])o1	4382678	WKIPQMJEBCEACS-UHFFFAOYSA-N	171.112	0.282	30	30	ACEC	
N#C[C@H](C(N)=O)C1CCCC1	96327797	YJDWVQJYFDAYSI-ZETCQYMHSA-N	152.197	0.802	30	30	ACEC	
N#C[C@@H]1CCN[C@H]2C[C@H]21	260589495	YBQQFIRKRWVYRB-ACZMJKKPSA-N	122.171	0.508	30	30	ACEC	
COC[C@]1(C=O)CCOC1	306368643	IVXGSXKFJMFGAV-SSDOTTSWSA-N	144.170	0.238	30	30	ACEC	
C#CC1(C)OCCO1	138935006	PXVIYUYNYOCTPA-UHFFFAOYSA-N	112.128	0.383	30	30	ACEC	
CCN1CCN(CC)[C@@H](C=O)C1	238238423	CXEFEFLODGMEBZ-SECBINFHSA-N	170.256	0.211	30	30	ACEC	
NC(=O)N=C1N=NN=N1	5834270	IWHZFMYKLJYHMC-UHFFFAOYSA-N	126.079	0.254	30	30	ACEC	
N#Cc1cccccc1=O	32167989	UZTIHVRSZUIDTL-UHFFFAOYSA-N	131.134	0.918	30	30	ACEC	
C#CC(C)(C)N(C)C	32249878	BSGLGIKDBHPSMZ-UHFFFAOYSA-N	111.188	0.960	30	30	ACEC	
C=CC[C@H]1CC[C@@H](C(=O)OC)N1	39058751	FQSPQHRWQMGKNA-YUMQZZPRSA-N	169.224	0.856	30	30	ACEC	
N#CC[C@H](N)C(F)(F)F	84327429	BIELTGROXOWDQO-VKHMYHEASA-N	138.092	0.790	30	30	ACEC	
N#CC[C@@H](O)C(F)(F)F	32629181	NCKPCYRKCHNXIW-GSVOUGTGSA-N	139.076	0.823	30	30	ACEC	in-vitro
CC(=O)ONC(=O)OC(C)(C)C	39094346	JZRZCXCWUWTKQF-UHFFFAOYSA-N	175.184	0.989	30	30	ACEC	
C#C[C@](O)(C(=O)OC)C(F)(F)F	196075276	BSJCWEMJCUIAEM-YFKPBYRVSA-N	182.097	0.086	30	30	ACEC	
SCC1COC1	147804287	RDGWMUOKWPCMHV-UHFFFAOYSA-N	104.174	0.563	30	30	ACEC	
N#Cc1nc(Cl)c(N)nc1N	2539473	AQENTCJPUUSHCK-UHFFFAOYSA-N	169.575	0.166	30	30	ACEC	
COC(=O)[C@@H]1C(=O)C=C[C@@H]1C	39059536	FPYJBTNANPQLOT-FSPLSTOPSA-N	154.165	0.551	30	30	ACEC	
CC(C)[C@H]1COS(=O)(=O)O1	59089351	OAMCJAGOJYKLRZ-RXMQYKEDSA-N	166.198	0.303	30	30	ACEC	
C#C[C@H](N)C(C)(C)OC	86073188	HURSVCZFHARVIN-LURJTMIESA-N	127.187	0.372	30	30	ACEC	in-vitro
C=CC#CCO	5192682	NUFXLGXWZFVTSU-UHFFFAOYSA-N	82.102	0.168	30	30	ACEC	
C=C[C@@H]1CC[C@@H](OC=O)[C@H](O)C1	39089680	YJWNLIAMRIUWFT-IWSPIJDZSA-N	170.208	0.875	30	30	ACEC	
COC(=O)c1cc(C#N)n[nH]1	82408264	HTTOZQQRFMTBQW-UHFFFAOYSA-N	151.125	0.068	30	30	ACEC	
C/[N+]([O-])=C/c1ccccn1	8654316	YDGFMMLFHGZKQG-TWGQIWQCSA-N	136.154	0.641	30	30	ACEC	
CSCC[C@H](N)C#N	37472219	MWLKEJXYXYRWIH-YFKPBYRVSA-N	130.216	0.590	30	30	ACEC	
COCC#C[C@@H]1OC[C@@H]1C	39049617	KUCXMJJFKRRAEY-YUMQZZPRSA-N	140.182	0.671	30	30	ACEC	
O=C1C=C[C@H]2[C@@H]1[C@]2(F)C(=O)O	39066522	RCLLJRIOGJFGTK-XUJUNTFYSA-N	156.112	0.164	30	30	ACEC	
CC(=O)CCCC#CC=O	39068836	RZYOBFPCWUDWAV-UHFFFAOYSA-N	138.166	0.948	30	30	ACEC	
C[C@@H](O)C(C)(C)C#N	83255126	LNDYIZFLFMYMEO-RXMQYKEDSA-N	113.160	0.917	30	30	ACEC	in-vitro
C[C@@]1(C#N)CCOC1	83776423	KPBGRFCRMZARSP-LURJTMIESA-N	111.144	0.937	30	30	ACEC	
C=CCN(C)C1CNC1	85258009	JNXOVBRYZAEXRC-UHFFFAOYSA-N	126.203	0.076	30	30	ACEC	
COCCN1CCC(C#N)CC1	32006522	LDTPFKDDGGOITL-UHFFFAOYSA-N	168.240	0.868	30	30	ACEC	
C=CC[C@](C)(N)C(=O)OC	38433715	CKALQONYAVQDGR-ZETCQYMHSA-N	143.186	0.453	30	30	ACEC	in-vitro
C#CC(C)(C)[C@@H](N)C(=O)OC	39057831	XUMKZYMODVWPEA-LURJTMIESA-N	155.197	0.146	30	30	ACEC	
CC(=O)OC[C@H](C)C=O	38614978	NXAWYWHMPNQUJN-RXMQYKEDSA-N	130.143	0.385	30	30	ACEC	
C=CCN1C[C@H](O)CCC1=O	39059610	QWRYYGDQXQIYHL-SSDOTTSWSA-N	155.197	0.156	30	30	ACEC	
CC[C@H]1C(=O)OC[C@@H]1C=O	39061071	VRYBCPBNYDECBZ-NTSWFWBYSA-N	142.154	0.385	30	30	ACEC	
CC(=O)N1CCc2c(C#N)ccnc21	39126163	NGOSAXTYVLGDIT-UHFFFAOYSA-N	187.202	0.862	30	30	ACEC	
C=CCOC[C@@H](C)O	59021679	CJNXVNXBZXMHKG-ZCFIWIBFSA-N	116.160	0.570	30	30	ACEC	
O=C1C=COC12CCNCC2	675078490	HAQZOXJAJTYRTR-UHFFFAOYSA-N	153.181	0.222	30	30	ACEC	
CC1=C(O)C(=O)[C@](C)([C@H](C)O)O1	31351011	HEBLFQHRAHRFNP-XNCJUZBTSA-N	172.180	0.515	30	30	ACEC	
C=C[C@@H]1CC[C@H](OC=O)[C@@H](O)C1	238711109	YJWNLIAMRIUWFT-VGMNWLOBSA-N	170.208	0.875	30	30	ACEC	
N#CCOC[C@@H]1CCOC1	49690048	GGWGYYMFKNESMN-SSDOTTSWSA-N	141.170	0.563	30	30	ACEC	
C=C[C@@H](O)C1CC1	2385560	VPBHQZFFRSKYPB-ZCFIWIBFSA-N	98.145	0.943	30	30	ACEC	
COCC#C[C@@]1(C)CO1	39048939	AKKYLFBOLSDAMJ-ZETCQYMHSA-N	126.155	0.425	30	30	ACEC	
N#Cc1ccccc1CON	86335634	TZKWGTZISCADOI-UHFFFAOYSA-N	148.165	0.949	30	30	ACEC	
CC1(/C(N)=N/O)CC1	87548169	XOKBRZCNKAYJQA-UHFFFAOYSA-N	114.148	0.533	30	30	ACEC	
CC#CCOCCO	79022924	KHDHRQQCJWASRH-UHFFFAOYSA-N	114.144	0.019	30	30	ACEC	
Cc1ncc(CC#N)c(N)n1	39052758	PIFWOOXZXJOBLF-UHFFFAOYSA-N	148.169	0.433	30	30	ACEC	
CC(C)[C@H](N)C=O	13531116	DVOFEOSDXAVUJD-RXMQYKEDSA-N	101.149	0.169	30	30	ACEC	
C=CC[C@]1(C(=O)OC)CCCN1	140700568	GILOYDZWVWEQQY-SECBINFHSA-N	169.224	0.858	30	30	ACEC	
C=C[C@@]1(CC)COCCN1	2265385639	VCVWUQNFLUEUCK-MRVPVSSYSA-N	141.214	0.941	30	30	ACEC	
C[C@@H](CO)[C@@H](C)S	14589089	RFMHFOPFUZZBAD-CRCLSJGQSA-N	120.217	0.933	30	30	ACEC	
C[C@@H]1CN(CC#N)CCN1CC#N	39114138	FUEDQQHTMWITRL-SECBINFHSA-N	178.239	0.040	30	30	ACEC	
O=C[C@@H]1Oc2ccccc2C1=O	104729794	QRBOGLHPHCRAJX-QMMMGPOBSA-N	162.144	0.829	30	30	ACEC	
N[C@@H]1C(=O)N(O)c2ccccc21	139086050	NRVVBRBSWPDUSP-ZETCQYMHSA-N	164.164	0.422	30	30	ACEC	
CCOC(=O)[C@@H](C#N)/C=N/O	238260277	XTVKBXSNJOIUKH-YEXRNYGCSA-N	156.141	0.149	30	30	ACEC	
O=C1NN=C(C(F)(F)F)[C@H]1C=NO	382207894	AAWKFJDZRPACHR-UWTATZPHSA-N	195.100	0.111	30	30	ACEC	
COC1(NC(C)=O)C=CC(=O)C=C1	21987515	HCQWQZLNOHPUIL-UHFFFAOYSA-N	181.191	0.160	30	30	ACEC	
C/C=N/OC(=O)/C=C(/C)O	100219262	ZQZRZCIPCJKVJL-SBYNAHCQSA-N	143.142	0.997	30	30	ACEC	
C=CC(F)(F)CN	104634846	VIYCJCHKWYIHBE-UHFFFAOYSA-N	107.103	0.766	30	30	ACEC	
C=C[C@@H](O)C(=O)OCC	39439196	HMCVHEYVNMVFDP-RXMQYKEDSA-N	130.143	0.096	30	30	ACEC	
N#Cc1ccc(=O)[nH]c1S	45793190	BCLDWKPJVMPCLL-UHFFFAOYSA-N	152.178	0.535	30	30	ACEC	
N#CCNc1ccccc1C(N)=O	75565245	CXUDIIIEZHHTDL-UHFFFAOYSA-N	175.191	0.721	30	30	ACEC	
C[C@H](S)[C@@H](C)CO	14589090	RFMHFOPFUZZBAD-WHFBIAKZSA-N	120.217	0.933	30	30	ACEC	
C[C@@H](CC#N)N1CCNCC1	37996055	OCQNQSVWYZCNDL-QMMMGPOBSA-N	153.229	0.194	30	30	ACEC	
CC[C@@H](C)N1CC(=O)ON1	38609704	JJQQBAOLCFGQJG-RXMQYKEDSA-N	144.174	0.063	30	30	ACEC	
C=C[C@H]1NC(C)=C(C(C)=O)N1	100044330	CQTURIQZQNBXMV-ZETCQYMHSA-N	152.197	0.512	30	30	ACEC	
N#CC1(CS(N)(=O)=O)CCCC1	95347521	VJGKNJNAYXWJDW-UHFFFAOYSA-N	188.252	0.359	30	30	ACEC	in-vitro
CC(=O)CC(C#N)C#N	34245518	GYPFNCVSSGJUGL-UHFFFAOYSA-N	122.127	0.629	30	30	ACEC	
N#C[C@@H]1[C@H]2CCNCC[C@H]21	259610294	DWXGLHDFYNYSQE-JIGDXULJSA-N	136.198	0.756	30	30	ACEC	
O=C1CC(c2ccco2)=NO1	100112576	GZEADHAFXYOTPS-UHFFFAOYSA-N	151.121	0.931	30	30	ACEC	
CO[C@@H](C#N)C1CC1	85091180	FMUXDASZJKJXSD-LURJTMIESA-N	111.144	0.935	30	30	ACEC	
CN(C)C[C@@H](O)CC1(C#N)CCC1	388208295	LLCCFXHTZFTZBM-VIFPVBQESA-N	182.267	0.993	30	30	ACEC	
C[C@]1(COC[C@]2(C)CO2)CO1	17299912	FPFZKFZYQYTAHO-OCAPTIKFSA-N	158.197	0.581	30	30	ACEC	
CO[C@H](C)C(=O)CC#N	98180708	VHHIRQWGZCPXPV-RXMQYKEDSA-N	127.143	0.504	30	30	ACEC	in-vitro
CNC[C@H](O)c1cccc(C#N)c1	145638639	AQPLVWQWPYLUSH-JTQLQIEISA-N	176.219	0.811	30	30	ACEC	
COC1(O)C=CC(=NC(C)=O)C=C1	39126339	UQZIALJDELBMMF-UHFFFAOYSA-N	181.191	0.435	30	30	ACEC	
Oc1ccc(C=Nn2cnnc2)cc1	254838893	NOVRDRZKUXJKNR-UHFFFAOYSA-N	188.190	0.866	30	30	ACEC	
CC(C)(C)OC(=O)NCCNCC#N	39091243	YVSUODMKFGCZPU-UHFFFAOYSA-N	199.254	0.624	30	30	ACEC	
C=CCN(C)S(C)(=O)=O	39290917	VMBUORCYWKIZIH-UHFFFAOYSA-N	149.215	0.064	30	30	ACEC	
O=C(O)CCCCCCC(=O)NO	49071091	YNBDVONJRSJFLP-UHFFFAOYSA-N	189.211	0.917	30	30	ACEC	
C[C@H](S)CCO	13540800	PHRRYVOQWOVNLF-BYPYZUCNSA-N	106.190	0.687	30	30	ACEC	in-vitro
OC1=CCC[C@H]2O[C@@H]12	100515541	ILEWGFZHPNCTLP-RITPCOANSA-N	112.128	0.990	30	30	ACEC	
COCCOCCOCC#N	125764370	CFNZJUUPIZLFLS-UHFFFAOYSA-N	159.185	0.190	30	30	ACEC	
COC(=O)[C@H]1CC(=O)C[C@@H]1C#N	199947173	WABYAOXAHWGEGQ-VDTYLAMSSA-N	167.164	0.278	30	30	ACEC	
CC#CC#CC(=O)O	34307589	AABRUXCBRONHEK-UHFFFAOYSA-N	108.096	0.098	30	30	ACEC	
C=CCNC(=O)NC1CC1	36178824	DNEMEAFWCHVHGO-UHFFFAOYSA-N	140.186	0.634	30	30	ACEC	
C[C@@H]1CC(=O)O[C@H](C=O)C1	39061126	LYURMLKFEKBWSG-WDSKDSINSA-N	142.154	0.527	30	30	ACEC	
C#CC[C@@H]1CCNC1	116405799	XFVRONUUXBJNFI-SSDOTTSWSA-N	109.172	0.619	30	30	ACEC	
CCC(=O)C(=NO)C(C)=O	394913729	JLSPKDOVAMTBET-UHFFFAOYSA-N	143.142	0.385	30	30	ACEC	
COC(=O)[C@@H](C#N)C(C)C	32226834	REICVYSXMMFKMB-LURJTMIESA-N	141.170	0.955	30	30	ACEC	
O=C1C=CC(=C2N=NNN2)C=C1	33896617	GDDQLGTXWIFSDI-UHFFFAOYSA-N	162.152	0.368	30	30	ACEC	
C#C[C@H](C)CN	137644175	LOJZQZIHVLXRDD-YFKPBYRVSA-N	83.134	0.214	30	30	ACEC	
CO[C@]1(CS)CCOC1	575449705	NICOVLLBVXQAHK-ZCFIWIBFSA-N	148.227	0.722	30	30	ACEC	
CSCC[C@@H](N)C#N	13549153	MWLKEJXYXYRWIH-RXMQYKEDSA-N	130.216	0.590	30	30	ACEC	
C[C@]12CCCN1C[C@H](C#N)OC2	95829655	HPISPUBATLQYPK-DTWKUNHWSA-N	166.224	0.763	30	30	ACEC	in-vitro
CCc1cnn(CC#N)c1	261157789	VASVATLZVOEQQT-UHFFFAOYSA-N	135.170	0.969	30	30	ACEC	
CS(=O)(=O)[C@@H]1CC[C@@H](S)C1	200050638	UAMWTTAIRHYPLG-PHDIDXHHSA-N	180.294	0.882	30	30	ACEC	
C[C@H](N)C1=C(F)C(=O)CC=N1	205487085	BZHNNIZOAWPLNS-BYPYZUCNSA-N	156.160	0.558	30	30	ACEC	
OCCCC#CCCCO	34558556	OTBOSHAYKJIVFZ-UHFFFAOYSA-N	142.198	0.535	30	30	ACEC	
C#CC[C@@]1(C(=O)O)CCOC1	86336693	NPVOTZROLTXESN-MRVPVSSYSA-N	154.165	0.501	30	30	ACEC	
COc1ccc(N)c(/C(N)=N/O)c1	238362275	HGLXSWJBLALGCQ-UHFFFAOYSA-N	181.195	0.372	30	30	ACEC	
COC(=N)CCS	5420256	JJVPEIRQADTJSH-UHFFFAOYSA-N	119.189	0.930	30	30	ACEC	
OCCC#CBr	38338370	ZUKWNSZNXJADAY-UHFFFAOYSA-N	148.987	0.725	30	30	ACEC	in-vitro
C=C(C)C(=O)N1C(=O)CC[C@H]1C(=O)O	38634858	ZYOKGXRZPVZCEP-LURJTMIESA-N	197.190	0.165	30	30	ACEC	
C#C[C@]1(C(=O)OC)CCOC1	2265347426	GHWJRZJXIYSIBD-QMMMGPOBSA-N	154.165	0.199	30	30	ACEC	
C[C@@H](C#N)N[C@H](C)C#N	14516418	DABJAQQQVTVZMF-OLQVQODUSA-N	123.159	0.400	30	30	ACEC	in-vitro
C=CC[C@](N)(CS)C(=O)O	39058223	ZWLXPFHHSZFUPY-LURJTMIESA-N	161.226	0.274	30	30	ACEC	
C=C(C)[C@@H]1CN[C@H](C(=O)O)C1	39066520	ZHJAYBVPHIYUEA-BQBZGAKWSA-N	155.197	0.625	30	30	ACEC	
C[C@@H](CC#N)C(=O)O	49804381	LMEKMWZJKGZZLR-BYPYZUCNSA-N	113.116	0.621	30	30	ACEC	in-vitro
CC(=O)/C=C(\C)NCCO	100072953	CNRDGDCLFLAOFB-AATRIKPKSA-N	143.186	0.061	30	30	ACEC	
C[C@@H]1CC[C@@H](O)[C@@H](C=O)C1	238444648	BJIUPFFSEJUVOO-BWZBUEFSSA-N	142.198	0.982	30	30	ACEC	
CC[C@@H]1C(=O)OC[C@H]1C=O	39061069	VRYBCPBNYDECBZ-RITPCOANSA-N	142.154	0.385	30	30	ACEC	
CC(C)c1c[n+]([O-])c(N)c(C#N)n1	39114144	YWCMBBGIGXVNCF-UHFFFAOYSA-N	178.195	0.292	30	30	ACEC	
C#Cc1nc(C)co1	147168093	ZRWRFHCWZQDWQK-UHFFFAOYSA-N	107.112	0.964	30	30	ACEC	
C=C(C)C(=O)N[C@H](CC)CO	38842486	GVKDCYNVGQYGCX-SSDOTTSWSA-N	157.213	0.450	30	30	ACEC	
COC(=O)c1c[nH]c(C#N)c1	45800822	SRVXHSNUXNSQLY-UHFFFAOYSA-N	150.137	0.673	30	30	ACEC	
C#C[C@](C)(O)COC	83052673	JEBUUQLXYVZBJV-LURJTMIESA-N	114.144	0.017	30	30	ACEC	in-vitro
N#C[C@@H]1CN2CCCC[C@@H]2CN1	238856010	UORUBVPFBOXVPV-RKDXNWHRSA-N	165.240	0.336	30	30	ACEC	
C=C1NC(=O)[C@H](C)[C@@H]1C	39094801	DNODZCHVPPRHKF-CRCLSJGQSA-N	125.171	0.902	30	30	ACEC	
[O-][n+]1cccc(/C=N\O)c1	100188084	WXAHTINPWPNKQL-DAXSKMNVSA-N	138.126	0.128	30	30	ACEC	
N#C[C@@H]1C[C@@H]1CO	34768849	YRFBEHLXLHSHMV-CRCLSJGQSA-N	97.117	0.138	30	30	ACEC	
C=C[C@H]1CCCC(=O)N1	39095825	PHTBAFVXOHHDBZ-LURJTMIESA-N	125.171	0.841	30	30	ACEC	
Cn1ncc(C#N)c1F	72190392	FPOCZSWNTKSRCQ-UHFFFAOYSA-N	125.106	0.431	30	30	ACEC	
CC(C)(O)CCOS(C)(=O)=O	72266343	DZXWFXLOGKAJLQ-UHFFFAOYSA-N	182.241	0.124	30	30	ACEC	in-vitro
C#C[C@H](C)NCC	78731224	QLRHZFZGPBVQQS-LURJTMIESA-N	97.161	0.618	30	30	ACEC	
CN(C)c1nccc(C#N)n1	39052859	JUKZXYIGXXAQAZ-UHFFFAOYSA-N	148.169	0.414	30	30	ACEC	
O[C@H]1CC[C@H](S)C1	113031624	NZMQVPJAJLBKMR-WHFBIAKZSA-N	118.201	0.830	30	30	ACEC	
C#Cc1coc(C)n1	148114980	PMMMVQCLDPEHFI-UHFFFAOYSA-N	107.112	0.964	30	30	ACEC	
N#Cc1c(Cl)cc[nH]c1=O	222046392	RFBNRFAPDWCXAA-UHFFFAOYSA-N	154.556	0.900	30	30	ACEC	
C=C[C@@]1(O)CC(OC)=CC1=O	14488621	DXODJUXMNZSTFU-MRVPVSSYSA-N	154.165	0.407	30	30	ACEC	
CC(C)(C)OC(=O)N[C@@H](C=O)CO	34078097	IQUPBNVUTOSSFI-LURJTMIESA-N	189.211	0.071	30	30	ACEC	
COC(=O)N1CC=C(C(C)=O)C1	39072438	HMKRZKBFOWXCEM-UHFFFAOYSA-N	169.180	0.584	30	30	ACEC	
C=C[C@H]1C[C@]1(C#N)C(=O)OC	39087646	GSLOQSICLLNPJE-POYBYMJQSA-N	151.165	0.875	30	30	ACEC	
C=CC(C)(C)[C@@H](N)C(=O)OC	79022246	XSCYPVMDZRZRPA-LURJTMIESA-N	157.213	0.699	30	30	ACEC	
N#Cc1nccc(C(=O)O)n1	95932295	XCNQHJNLADFGKB-UHFFFAOYSA-N	149.109	0.046	30	30	ACEC	
C#C[C@@](N)(C(=O)OC)C(F)(F)F	43464667	PASRXXSJNAMYHP-RXMQYKEDSA-N	181.113	0.052	30	30	ACEC	in-vitro
CC(OC[C@@H]1CO1)OC[C@@H]1CO1	5761729	MIQWTCWXRZROTM-HTQZYQBOSA-N	174.196	0.163	30	30	ACEC	
O=[N+]([O-])c1ccc(C=NO)o1	252444106	PTBKFATYSVLSSD-UHFFFAOYSA-N	156.097	0.996	30	30	ACEC	
C#CC[C@@]1(C(=O)O)CCCCN1	722753101	WNJDYEUZWCUADV-VIFPVBQESA-N	167.208	0.607	30	30	ACEC	
CC(=O)/C=C(\C)NC(C)=O	39069099	QMGDSBNNZBOUIV-SNAWJCMRSA-N	141.170	0.615	30	30	ACEC	
CC1(C)O[C@]1(C#N)C=O	39131733	TXGNGCLZFUWJEB-ZCFIWIBFSA-N	125.127	0.256	30	30	ACEC	
COC[C@H]1O[C@H]1C	39131746	AKHOMSOLYZQWKM-CRCLSJGQSA-N	102.133	0.420	30	30	ACEC	
Cc1cc(C#N)nc(N)c1C#N	39135428	ZJLKOOGOJCUXFZ-UHFFFAOYSA-N	158.164	0.716	30	30	ACEC	
CNC[C@@H](O)c1cccc(C#N)c1	145638423	AQPLVWQWPYLUSH-SNVBAGLBSA-N	176.219	0.811	30	30	ACEC	
CN(C)C[C@H](O)CC1(C#N)CCC1	388208292	LLCCFXHTZFTZBM-SECBINFHSA-N	182.267	0.993	30	30	ACEC	
C#CCCN1CCOC1=O	35923514	RYLAZYLTMZVHST-UHFFFAOYSA-N	139.154	0.462	30	30	ACEC	
C/C=N/Cc1cc[n+]([O-])cc1	39050084	FAMMEDPFYNAJSA-XNWCZRBMSA-N	150.181	0.911	30	30	ACEC	
C#Cc1c[nH]c(C(=O)O)c1	95922070	MBTSUUORHNNIBX-UHFFFAOYSA-N	135.122	0.694	30	30	ACEC	
COC(=O)C1C=CC(=O)C=C1	100238225	JOLYVYORCXSAOR-UHFFFAOYSA-N	152.149	0.471	30	30	ACEC	
CC1=C(N2CCCC2=O)C(=O)CO1	39133666	BOVKKDKQELZJFE-UHFFFAOYSA-N	181.191	0.440	30	30	ACEC	
C=CCNC#N	39203409	UEONEAPMPJEGDO-UHFFFAOYSA-N	82.106	0.243	30	30	ACEC	
C=C(CF)C(=O)OC	143777849	PLSKNODLIOHGLK-UHFFFAOYSA-N	118.107	0.685	30	30	ACEC	
CC(=O)NCCc1cccc(C#N)n1	34115900	OBLJOXCFETZQEJ-UHFFFAOYSA-N	189.218	0.632	30	30	ACEC	
CN1[C@H]2C[C@H](C#N)[C@H]1CCC2=O	100284820	CINFTRAMRBLYSE-PRJMDXOYSA-N	164.208	0.562	30	30	ACEC	
Cc1ncc(C=NO)n1C	606244508	KJRXQWAWEBDGNR-UHFFFAOYSA-N	139.158	0.537	30	30	ACEC	
CN1CCCN(C)[C@@H](C#N)C1	101724328	YYISHFQLPFEQOM-QMMMGPOBSA-N	153.229	0.146	30	30	ACEC	in-vitro
CN/C(=N/c1ccccc1)NN	17023479	ZFTUJYCWEWJUBD-UHFFFAOYSA-N	164.212	0.357	30	30	ACEC	in-vitro
C=C(C)C(=O)N(C)OC	22062267	CSCFRIXKHXJIFU-UHFFFAOYSA-N	129.159	0.582	30	30	ACEC	in-vitro
CC(=O)C1=CNC(=O)SC1	39070473	HORVOGUZHHSZSS-UHFFFAOYSA-N	157.194	0.916	30	30	ACEC	
C=CCNC(=S)NC(=O)C(C)C	39126200	JEAOKPCPPIPQLK-UHFFFAOYSA-N	186.280	0.819	30	30	ACEC	
C#CCOCCCC=O	221528744	KPCMDPOLBZCQGK-UHFFFAOYSA-N	126.155	0.615	30	30	ACEC	
CN(C)C(=S)SC[C@@H]1CO1	2000388	YTYPOCZNMHMIIB-YFKPBYRVSA-N	177.294	0.965	30	30	ACEC	
C#CCCNC(=O)C(F)(F)F	37593896	DSJUGXXRENVCSF-UHFFFAOYSA-N	165.114	0.688	30	30	ACEC	
C[C@H]1CC(=O)O[C@H](C=O)C1	39061124	LYURMLKFEKBWSG-RITPCOANSA-N	142.154	0.527	30	30	ACEC	
N#Cc1ccnc(CC(=O)O)c1	84312959	FNFIWFYCJMMAKW-UHFFFAOYSA-N	162.148	0.580	30	30	ACEC	in-vitro
C=CCOC[C@H](O)C[N+](C)(C)C	117295568	QQXZEVUERYRMGU-SECBINFHSA-N	174.264	0.256	30	30	ACEC	
CC/C=N/N(C)C	5734086	FWXVUFLNENPJHD-AATRIKPKSA-N	100.165	0.944	30	30	ACEC	
CC(C)(C)O[C@@H]1C=CC(=O)[C@H]1O	6159320	VEHNSQDRQWOJEU-HTQZYQBOSA-N	170.208	0.670	30	30	ACEC	
C#Cn1cnc2ncncc21	39052453	LCPWHDXAGGMVHC-UHFFFAOYSA-N	144.137	0.265	30	30	ACEC	
COC(=O)C1=CCCC1=O	39087291	QBYLSTQGSZWFSK-UHFFFAOYSA-N	140.138	0.449	30	30	ACEC	
C=CCCOS(C)(=O)=O	39218529	GOCDQBNHYFYQAW-UHFFFAOYSA-N	150.199	0.539	30	30	ACEC	
N#Cc1cncc2c1CC(=O)N2	44713256	DPWJZAMAZSWBMR-UHFFFAOYSA-N	159.148	0.448	30	30	ACEC	
CC(F)(F)/C(N)=N/O	104597666	FDFLJSCBVMZXTD-UHFFFAOYSA-N	124.090	0.388	30	30	ACEC	
CN1CCC[C@H](/C(N)=N/O)C1	70663352	ASTGCFFFALEDKG-LURJTMIESA-N	157.217	0.075	30	30	ACEC	in-vitro
CN1CCN(C)C(C)(C)/C1=N\O	100281146	SPIQDTWYECADJS-VQHVLOKHSA-N	171.244	0.430	30	30	ACEC	
CCOCCOCCS	39402362	LIAMZAFGRCLLJR-UHFFFAOYSA-N	150.243	0.969	30	30	ACEC	
N#Cc1ccn2nccc2n1	59857184	FUDXQYZITFGAQK-UHFFFAOYSA-N	144.137	0.601	30	30	ACEC	
C=CC[C@H]1CCC(=O)N1	34302764	MTQHQPMELNYAAW-LURJTMIESA-N	125.171	0.841	30	30	ACEC	
C#CC[C@@H]1CCCN1	38265359	IQRIESRXVGDQDQ-SSDOTTSWSA-N	109.172	0.762	30	30	ACEC	
CNc1ncncc1C#N	38888428	ISFQXIVBLJPYSK-UHFFFAOYSA-N	134.142	0.390	30	30	ACEC	
C#C[C@@H](C)OC	2025159	IQZDPIFYYGRHQI-RXMQYKEDSA-N	84.118	0.655	30	30	ACEC	
C=CCN1C[C@@H](O)CCC1=O	39059611	QWRYYGDQXQIYHL-ZETCQYMHSA-N	155.197	0.156	30	30	ACEC	
CN1CCCN(C)[C@H](C#N)C1	83255275	YYISHFQLPFEQOM-MRVPVSSYSA-N	153.229	0.146	30	30	ACEC	in-vitro
COC(=O)[C@H](C#N)C(F)(F)F	86501764	CZDWOJBOMKIDRZ-VKHMYHEASA-N	167.086	0.861	30	30	ACEC	in-vitro
C=CCNc1nc(=O)c(C(=O)O)c[nH]1	45817363	SKZHBCDDDXRYNM-UHFFFAOYSA-N	195.178	0.066	30	30	ACEC	
COC(=O)C[C@H](S)C(=O)OC	5138610	WTRNXHQNTGJCBK-BYPYZUCNSA-N	178.209	0.021	30	30	ACEC	
C#CCCN(C)CCOC	82493847	BNTAOEVVNMFVTB-UHFFFAOYSA-N	141.214	0.588	30	30	ACEC	
N#CC[S@@](=O)c1ccccn1	8637169	OHASVYVDVXMXCY-NSHDSACASA-N	166.205	0.713	30	30	ACEC	
COc1cccc(/C(CN)=N/O)c1	12357095	AYQBKVLYVDZEKO-PKNBQFBNSA-N	180.207	0.832	30	30	ACEC	
N/C(Cc1nc2ncccc2[nH]1)=N\O	15229046	HOXHFMHEMBOZST-UHFFFAOYSA-N	191.194	0.247	30	30	ACEC	in-vitro
CNN=CC(C)C	256764526	QLVOGAHIAVPTFB-UHFFFAOYSA-N	100.165	0.848	30	30	ACEC	
CO/N=C(\C#N)[C@H]1CN2CCC1CC2	53041013	IQWCBYSUUOFOMF-QTLFRQQHSA-N	193.250	0.854	30	30	ACEC	investigational
C#CCO[C@H]1CC[C@H](N)CC1	238833236	AIDBOFSMCNCKEW-KYZUINATSA-N	153.225	0.906	30	30	ACEC	
N[C@H](CCc1ccccc1)C(=O)NO	25668058	AMLMQPZXMCRPLD-SECBINFHSA-N	194.234	0.452	30	30	ACEC	
COC(=O)[C@H]1C(=O)C=CC[C@H]1C	34593079	BNNKWFSVSSMACL-HTRCEHHLSA-N	168.192	0.941	30	30	ACEC	
C=CC[C@H]1OC(=O)[C@H](C)OC1=O	39135189	MEJWTGVMNYEBMC-NTSWFWBYSA-N	170.164	0.420	30	30	ACEC	
C#CCOCCOCCOCCF	218228900	SGADYGHKWKNUOM-UHFFFAOYSA-N	190.214	0.639	30	30	ACEC	
C[C@H]1CC(=O)O[C@@H](C=O)C1	39061120	LYURMLKFEKBWSG-PHDIDXHHSA-N	142.154	0.527	30	30	ACEC	
C#C[C@]1(O)CCC[C@@H](N)C1	87652306	JTNKCPPDRFMMPB-SFYZADRCSA-N	139.198	0.252	30	30	ACEC	in-vitro
N#Cc1cc(C(=O)O)on1	104715866	UHHIBNICLPTBBW-UHFFFAOYSA-N	138.082	0.244	30	30	ACEC	
COc1ccc(/C(CN)=N/O)cc1	12357094	BJRTTYOMBHRGIJ-PKNBQFBNSA-N	180.207	0.832	30	30	ACEC	
CNCCCNCCCS	3798408	QHNPGBQIQCPASE-UHFFFAOYSA-N	162.302	0.505	30	30	ACEC	
CC[C@@H](C#N)N1CCOCC1	37357072	NRJBPAIRCLMRGS-QMMMGPOBSA-N	154.213	0.621	30	30	ACEC	
C=CCN1CC(=O)CCC1=O	39080481	MUDXHDUUTQZHFM-UHFFFAOYSA-N	153.181	0.364	30	30	ACEC	
N#Cc1cc(C=O)nc(C=O)c1	95765614	CMBZILOUWZVZCD-UHFFFAOYSA-N	160.132	0.578	30	30	ACEC	
C=C(C)[C@@H]1O[C@@H](C)[C@@H](C=O)O1	216120720	KGSFNMXDMKTTTC-XLPZGREQSA-N	156.181	0.891	30	30	ACEC	
CC(C)(C)OC(=O)[C@@H](N)C#N	39233798	JHQVNOCQCUQVLR-YFKPBYRVSA-N	156.185	0.179	30	30	ACEC	
C[C@@]1(C#CC(=O)O)CCCO1	87231487	RHBDGAWPYLUHKN-QMMMGPOBSA-N	154.165	0.644	30	30	ACEC	
COc1cc(N)c(C#N)cc1O	221210826	WNFXPERGWUGQHN-UHFFFAOYSA-N	164.164	0.855	30	30	ACEC	
N#CCOC(=O)c1ccccn1	39058318	MBKFVEJIATUGNM-UHFFFAOYSA-N	162.148	0.762	30	30	ACEC	
NC(=S)NN=Cc1ccc[nH]1	252447009	DYBBJPJQYIJFJO-UHFFFAOYSA-N	168.225	0.182	30	30	ACEC	
N#Cc1cc(O)c(O)cc1C(=O)O	257886261	MQRLDHMZCOECET-UHFFFAOYSA-N	179.131	0.668	30	30	ACEC	
CCOC1=CC(=O)C(OCC)=CC1=O	1601642	XMTVIMLHAWZAAB-UHFFFAOYSA-N	196.202	0.979	30	30	ACEC	
CN(CCC#N)C1CC1	37023749	YMFCIEIMEUNZJG-UHFFFAOYSA-N	124.187	0.994	30	30	ACEC	
N#C[C@H]1CSCCN1	90225755	SYLUMQBLQRVEPK-YFKPBYRVSA-N	128.200	0.215	30	30	ACEC	in-vitro
COC(=O)Cc1cccc(C#N)n1	217649080	QPGGZQCOPGEMGR-UHFFFAOYSA-N	176.175	0.669	30	30	ACEC	
C=NNS(=O)(=O)c1ccc(C)cc1	39281066	UKXPQCJUSSYYFW-UHFFFAOYSA-N	198.247	0.889	30	30	ACEC	
C/N=C(/NC#N)N1C[C@@H](C)O[C@H](C)C1	4716376	OHMLWMGLYFSKRK-HTQZYQBOSA-N	196.254	0.152	30	30	ACEC	
C#Cc1c(N)c(C)nn1C	39049254	GLWROZXRTBXSTP-UHFFFAOYSA-N	135.170	0.292	30	30	ACEC	
N#Cc1cc2c(cn1)OCC2	39050956	BYQHLMDHVKWUKE-UHFFFAOYSA-N	146.149	0.888	30	30	ACEC	
CC1=CC(=O)C[C@@H](C)N1	39095781	JVXAQAHGKRRAPU-ZCFIWIBFSA-N	125.171	0.841	30	30	ACEC	
N[C@H]1C(=O)N(O)c2ccccc21	59712731	NRVVBRBSWPDUSP-SSDOTTSWSA-N	164.164	0.422	30	30	ACEC	
S[C@@H]1CCOC1	70962682	YBOQHGVVMRFVDJ-SCSAIBSYSA-N	104.174	0.705	30	30	ACEC	in-vitro
COC(=O)[C@@]12CC[C@@]1(C#N)C2	100238167	VXGQZCWJTJSPSQ-YUMQZZPRSA-N	151.165	0.853	30	30	ACEC	
C[C@@H]1CNC[C@H](C#N)C1	238402552	KLKXWOZRCZWLNA-BQBZGAKWSA-N	124.187	0.756	30	30	ACEC	
C=CCCNC#N	2580738	LLYCYDFMPWHYKS-UHFFFAOYSA-N	96.133	0.633	30	30	ACEC	
C=C1C[C@@H]1C[C@H](N)C(=O)OC	39135464	XMLUKVQIPXPEIX-RQJHMYQMSA-N	155.197	0.453	30	30	ACEC	
C=C[C@@H]1C[C@H]1C(=O)O	59518680	RITCJGIGTNSDKO-RFZPGFLSSA-N	112.128	0.893	30	30	ACEC	
C=CCN[C@H]1CCOC1	70962368	FJNSXLGTIWOJCN-ZETCQYMHSA-N	127.187	0.551	30	30	ACEC	in-vitro
O=C[C@@H]1C[C@H]2C=C[C@H]1[C@@H]2C=O	100052284	VTGBKOOJCUYATH-BZNPZCIMSA-N	150.177	0.823	30	30	ACEC	
C=C[C@H]1CNC(=O)S1	33506302	JJKPQDFLJFVJKO-BYPYZUCNSA-N	129.184	0.997	30	30	ACEC	
CC1(C)O[C@@]1(C#N)C=O	39131732	TXGNGCLZFUWJEB-LURJTMIESA-N	125.127	0.256	30	30	ACEC	
C#CC(C)(C)N1CCNC1=O	69680717	TVORBDIQHWXCLP-UHFFFAOYSA-N	152.197	0.423	30	30	ACEC	
C#CCOC[C@H]1COC(C)(C)O1	5425691	YIHVCVPUPCJWLF-QMMMGPOBSA-N	170.208	0.788	30	30	ACEC	
C=C(CC(=O)OC)CC(=O)OC	34070902	KLYCSEKGIVPKSK-UHFFFAOYSA-N	172.180	0.669	30	30	ACEC	
CC(C)[C@@H]1CS(=O)(=O)O1	39102996	HXCJOUQMONZLDD-YFKPBYRVSA-N	150.199	0.371	30	30	ACEC	
O=C(C[N+](=O)[O-])OCC1CC1	100203467	YLEKTNYVLOYDNE-UHFFFAOYSA-N	159.141	0.216	30	30	ACEC	
CCOC(=O)C(=NO)n1ccnc1	254826388	PKCGPWVDIRYRLZ-UHFFFAOYSA-N	183.167	0.082	30	30	ACEC	
COC(=O)CC[C@H](C)C=O	75529500	BNMZOZSVBKIOIW-LURJTMIESA-N	144.170	0.775	30	30	ACEC	
N#Cc1ccc(NC2CC2)nn1	306228773	IQTXSEDVXRBYNZ-UHFFFAOYSA-N	160.180	0.923	30	30	ACEC	
C[C@@H]1OC(C)(C)O[C@@H]1C=O	34077684	BWFCUWGVXQIDQS-NTSWFWBYSA-N	144.170	0.725	30	30	ACEC	
C[C@@]12OCCC[C@@H]1O2	39132223	JJVZBOXSJHPUQJ-WDSKDSINSA-N	114.144	0.912	30	30	ACEC	
C#C[C@@H](N)C(C)(C)OC	86073186	HURSVCZFHARVIN-ZCFIWIBFSA-N	127.187	0.372	30	30	ACEC	in-vitro
COC(OC)C(C)=NO	256162425	WIBYEQIPBJRAPV-UHFFFAOYSA-N	133.147	0.455	30	30	ACEC	
C#CCCN1CC[C@H](O)C1	61708790	TZRVVHFJYYPHMT-QMMMGPOBSA-N	139.198	0.076	30	30	ACEC	
C=C1C[C@@H]1C[C@@H](N)C(=O)OC	39135463	XMLUKVQIPXPEIX-RNFRBKRXSA-N	155.197	0.453	30	30	ACEC	
CC1=C(O)C(=O)C(CO)=C(C)C1=O	105575106	ISBZQQHZWPNKOK-UHFFFAOYSA-N	182.175	0.279	30	30	ACEC	
C#CCCCC(C)(C(=O)O)C(=O)O	144533017	GNWUQSYFDUCEJJ-UHFFFAOYSA-N	184.191	0.965	30	30	ACEC	
CN(CC#CCO)C(=O)OC(C)(C)C	238306272	UEWJSCVDYDZNOQ-UHFFFAOYSA-N	199.250	0.849	30	30	ACEC	
N#C[C@@H]1COC(=O)O1	90755509	DNMSBVYZDQGYLU-GSVOUGTGSA-N	113.072	0.045	30	30	ACEC	
N#C[C@@H]1C[C@H]1CO	34768851	YRFBEHLXLHSHMV-WHFBIAKZSA-N	97.117	0.138	30	30	ACEC	
N#C[C@H]1CCN(C2CC2)C1	61985690	LIPDWYAKNFFOBC-SSDOTTSWSA-N	136.198	0.994	30	30	ACEC	in-vitro
N#Cc1[nH]c2ccc(F)cc2[n+]1[O-]	100088665	DFMNQZSHAPMPEC-UHFFFAOYSA-N	177.138	0.812	30	30	ACEC	
C=CCO[C@@H]1NC(=O)N[C@H]1OCC=C	2014143	GWBFJJQNFCHKNQ-YUMQZZPRSA-N	198.222	0.357	30	30	ACEC	
C#CCOCCCCO	34448136	IXSYJRDNEMKUIE-UHFFFAOYSA-N	128.171	0.409	30	30	ACEC	
O=C(NO)c1n[nH]c2ccccc12	89196178	QNYDFCGJGMCOAP-UHFFFAOYSA-N	177.163	0.682	30	30	ACEC	
C#C[C@@H]1C[C@H](N)CCO1	224870638	NZYFHLWOCDTTSL-RNFRBKRXSA-N	125.171	0.126	30	30	ACEC	
CC1(C)[C@@H](C#N)[C@@]1(C#N)C(=O)O	238198507	YUNPYIYNBOJIBT-XRGYYRRGSA-N	164.164	0.761	30	30	ACEC	
CCOC(=O)C1=C(O)C(=O)CC1	1848349955	KLLXQEIOIHZHBX-UHFFFAOYSA-N	170.164	0.725	30	30	ACEC	
C#Cc1cnn2c1OCCC2	24722325	WXODOMOFQIWTPY-UHFFFAOYSA-N	148.165	0.647	30	30	ACEC	
C[C@@H](C#N)C1COC1	213666351	JAWMBKLURIZFJC-YFKPBYRVSA-N	111.144	0.792	30	30	ACEC	
CCN1C[C@H](CS)OC1=O	575577105	FDJIGRKVAQNCSP-RXMQYKEDSA-N	161.226	0.757	30	30	ACEC	
C=C(COC)C(=O)O	69906889	NOHCGJVKOIEMCT-UHFFFAOYSA-N	116.116	0.274	30	30	ACEC	
CONC=NC(=S)N=CN(C)C	382374831	AQIJYJWPVSPOMC-UHFFFAOYSA-N	188.256	0.041	30	30	ACEC	
C=C[C@H]1CNCCO1	38548849	GYEQLVFBKDAMHD-LURJTMIESA-N	113.160	0.161	30	30	ACEC	
C#C[C@H](N)CC[C@@H](C)N	2020239	QIADQCOYEFCREQ-RQJHMYQMSA-N	126.203	0.074	30	30	ACEC	in-vivo
CNOC(=O)Cc1ccccc1	34122121	HCXOTYDPESOTHZ-UHFFFAOYSA-N	165.192	0.907	30	30	ACEC	
Cc1nnc(C=NO)s1	394726264	FOSOFGRJEDSGHS-UHFFFAOYSA-N	143.171	0.655	30	30	ACEC	
N[C@@H](CCc1ccccc1)C(=O)NO	25668052	AMLMQPZXMCRPLD-VIFPVBQESA-N	194.234	0.452	30	30	ACEC	
CC(=O)Nc1ccccc1C#CCO	37653990	OYXWUVZNZWVCMQ-UHFFFAOYSA-N	189.214	0.989	30	30	ACEC	
Cc1nn(C)c(F)c1C#N	260963892	JIORRBGQHZYOAW-UHFFFAOYSA-N	139.133	0.739	30	30	ACEC	
N#Cc1cnc(-c2cnccn2)nc1N	117896	DGSFRQAEMXTODO-UHFFFAOYSA-N	198.189	0.387	30	30	ACEC	
CN1CCC[C@@H](C=O)C1=O	39060933	UTUSLZOMFGRGTB-LURJTMIESA-N	141.170	0.054	30	30	ACEC	
CC(C)(S)CN1CCNCC1	39113921	BUQQTCTYNHPYEC-UHFFFAOYSA-N	174.313	0.600	30	30	ACEC	
CC#CCCCN	36437457	FRUQLILSTSIBFH-UHFFFAOYSA-N	97.161	0.749	30	30	ACEC	
CO[C@H](C=O)C(C)C	75519229	CUENZZCDJULTLN-ZCFIWIBFSA-N	116.160	0.856	30	30	ACEC	
CC1=C[C@](C)(C=O)OC1=O	39060808	WYHVYNKBPBYVHU-SSDOTTSWSA-N	140.138	0.447	30	30	ACEC	
CC1(C#N)CC(O)C1	221046730	WFBCPSVDXDXFOD-UHFFFAOYSA-N	111.144	0.671	30	30	ACEC	
CC(=O)C#C[C@@]12CCC[C@H]1O2	139222223	JQCUNNVHWFZNCZ-BDAKNGLRSA-N	150.177	0.900	30	30	ACEC	
CC(=O)[C@@H]1C[C@H](C=O)[C@@]1(C)CO	39072616	BCRCYYDAZZBPGG-HRDYMLBCSA-N	170.208	0.409	30	30	ACEC	
ON=Cc1cnccn1	263606054	QLJFXMXNUSEADW-UHFFFAOYSA-N	123.115	0.285	30	30	ACEC	
[N-]=[N+]=Nc1nc2c(N)ncnc2[nH]1	33753554	ZTWYAIASAJSBMA-UHFFFAOYSA-N	176.143	0.877	30	30	ACEC	
C=CC/N=C/N(C)C(=O)NC	136149185	QMFKFTHNEIKDSM-RMKNXTFCSA-N	155.201	0.472	30	30	ACEC	
CN1CCCC(=N)[C@@H](C#N)C1	219354146	OMVNSUCKXQZLEZ-ZETCQYMHSA-N	151.213	0.872	30	30	ACEC	
N#C[C@H]1C[C@H]1CO	34768855	YRFBEHLXLHSHMV-UHNVWZDZSA-N	97.117	0.138	30	30	ACEC	
CC(=N)CC#N	100220690	CSIFGMFVGDBOQC-UHFFFAOYSA-N	82.106	0.940	30	30	ACEC	
C=C(COC)C(=O)OC	113642792	LHXULFYZCPMBMS-UHFFFAOYSA-N	130.143	0.362	30	30	ACEC	in-vitro
C#CC1(NC(N)=O)CCCCC1	137628	VCSOFQZSZGMVHW-UHFFFAOYSA-N	166.224	0.991	30	30	ACEC	
C[C@@H]1CC[C@H](O)[C@H](C=O)C1	39061042	BJIUPFFSEJUVOO-CSMHCCOUSA-N	142.198	0.982	30	30	ACEC	
N#CCC[N@@+]1([O-])CCC[C@H]1C(=O)O	255993346	OWGFTFFPIUQTAO-XVKPBYJWSA-N	184.195	0.462	30	30	ACEC	
C=CC[C@@](C)(N)C(=O)OC	39072821	CKALQONYAVQDGR-SSDOTTSWSA-N	143.186	0.453	30	30	ACEC	in-vitro
CC(C)(CN)CC#N	82631297	JVCIPDZAMBNKBX-UHFFFAOYSA-N	112.176	0.885	30	30	ACEC	
CC(C)(C#N)CCN	83637414	BFHBQKCGBXOWLF-UHFFFAOYSA-N	112.176	0.885	30	30	ACEC	
NC(N)=N/N=C1\CCc2ccccc21	4371081	KQRVMHTZHXFBPI-UKTHLTGXSA-N	188.234	0.610	30	30	ACEC	
C=C(CN(C)C)C(C)=O	22016747	SIMWBLBMZJOMID-UHFFFAOYSA-N	127.187	0.693	30	30	ACEC	
C#CCCNCC	49832417	UUXYNMAXFOIMGQ-UHFFFAOYSA-N	97.161	0.619	30	30	ACEC	
Cc1nc(C#N)c(N)n1C	39275273	QZWMPTZSRJGNJI-UHFFFAOYSA-N	136.158	0.182	30	30	ACEC	
CC(C)(C)C#CC[C@H](N)C(=O)O	202574987	OURDSQVJLLVWCA-ZETCQYMHSA-N	169.224	0.838	30	30	ACEC	
C=C(C)S(=O)(=O)c1cccc[n+]1[O-]	39117359	ZMRPCNWPIFLLKB-UHFFFAOYSA-N	199.231	0.627	30	30	ACEC	
COC(=O)c1cn(CCCC#N)nn1	88611662	BBHROVVIRDUHCM-UHFFFAOYSA-N	194.194	0.368	30	30	ACEC	in-vitro
CC[C@@H]1CCCOS1(=O)=O	145052794	DHPDUAMLNUJOTA-ZCFIWIBFSA-N	164.226	0.905	30	30	ACEC	
N#CCN1CCC[C@H]1C(=O)O	26896565	JLWCCSSCCLSZOR-LURJTMIESA-N	154.169	0.059	30	30	ACEC	
O=C1CCCC=C1CO	137975050	QMDIIXACBPZLCK-UHFFFAOYSA-N	126.155	0.658	30	30	ACEC	
N#Cc1ncsn1	59871304	KELLRWDOYLLZFT-UHFFFAOYSA-N	111.129	0.410	30	30	ACEC	
CSC1CC(OS(C)(=O)=O)C1	584880138	NICFXBGRTLRRFJ-UHFFFAOYSA-N	196.293	0.857	30	30	ACEC	
CC1=C(O)C(=O)[C@@](C)([C@H](C)O)O1	31351007	HEBLFQHRAHRFNP-YLWLKBPMSA-N	172.180	0.515	30	30	ACEC	
C=C(C)[C@@H](O)CC(=O)O	75523610	FVSIFLIGNROQDR-YFKPBYRVSA-N	130.143	0.398	30	30	ACEC	in-vitro
CC[C@H](C(=O)O)/[N+]([O-])=N/OC	137569620	RIPDXRXJNDEEBR-CBBYYFRTSA-N	162.145	0.374	30	30	ACEC	
COC(=O)[C@]12CC[C@@]1(C#N)C2	39087656	VXGQZCWJTJSPSQ-JGVFFNPUSA-N	151.165	0.853	30	30	ACEC	
Cn1c(C#N)cnc1Cl	258068823	UGLDFVJCWFNQJQ-UHFFFAOYSA-N	141.561	0.945	30	30	ACEC	in-vitro
CC(C)(C)OC(=O)/N=C(\N)CCN	39091098	AZOCUUOOQBEFPT-UHFFFAOYSA-N	187.243	0.628	30	30	ACEC	
CC(=O)OCCC=O	5437850	PRSPLAWXBFRHKV-UHFFFAOYSA-N	116.116	0.139	30	30	ACEC	
C=CC[C@@H]1CC[C@@H](C(=O)OC)N1	39058752	FQSPQHRWQMGKNA-SFYZADRCSA-N	169.224	0.856	30	30	ACEC	
CC(C)(C)/N=C(\NN)NCC1CC1	89933	QEYJYWNRNVADIN-UHFFFAOYSA-N	184.287	0.604	30	30	ACEC	
CN(CC#N)CCCCCO	39080916	VEXSGXZXNVWTED-UHFFFAOYSA-N	156.229	0.604	30	30	ACEC	
C#CCN1C(=O)[C@@H]2CCCN2C1=O	39116445	RDXIUIADKUTLJJ-ZETCQYMHSA-N	178.191	0.046	30	30	ACEC	
C#C[C@]1(C)CCCN1	85698435	ZQZMGGHFOQLPDL-SSDOTTSWSA-N	109.172	0.762	30	30	ACEC	
COC(=O)[C@H]1C(=O)C=C[C@@H]1C	39059534	FPYJBTNANPQLOT-CAHLUQPWSA-N	154.165	0.551	30	30	ACEC	
CC(=O)/C=C\NC(C)=O	100217605	KYAPNTAECVGANR-ARJAWSKDSA-N	127.143	0.225	30	30	ACEC	
C#CC(C)(C)NC(=O)/C=C\C(=O)O	100395106	ZOPMRXSWMVFDLU-WAYWQWQTSA-N	181.191	0.155	30	30	ACEC	
C#CC[C@@H](O)COC	51074464	AHYRVNKHSDIXGZ-ZCFIWIBFSA-N	114.144	0.017	30	30	ACEC	
COC(CCCC=O)OC	5997600	USXHLNDEUDDSKZ-UHFFFAOYSA-N	146.186	0.975	30	30	ACEC	
CN1C[C@H](S)CC1=O	38948644	USUNCJIMTRQGFL-SCSAIBSYSA-N	131.200	0.147	30	30	ACEC	
COc1ncncc1C#N	39053582	HSQQKBNITPQFKV-UHFFFAOYSA-N	135.126	0.357	30	30	ACEC	
O=CC(C=O)c1ccc(O)cc1	139266661	VZVCCERNIMQBCI-UHFFFAOYSA-N	164.160	0.874	30	30	ACEC	in-vitro
C=C(C)[C@H]1OCC[C@H]1CN	216656421	VILFIVXMIVVQPI-JGVFFNPUSA-N	141.214	0.926	30	30	ACEC	in-vitro
N#Cc1ccc(O[C@@H]2CCNC2)nc1	51868411	CPSSBANJTRMOOC-SECBINFHSA-N	189.218	0.694	30	30	ACEC	in-vitro
CC(=O)CS	32151702	USVCRBGYQRVTNK-UHFFFAOYSA-N	90.147	0.505	30	30	ACEC	endogenous,in-man
N#CC[C@H]1COCCO1	112979787	WJIDSHHHNNNBAE-LURJTMIESA-N	127.143	0.315	30	30	ACEC	
CC[C@H](O)C#CCN1CCOCC1	19827314	XSBTZQZWELNQRO-JTQLQIEISA-N	183.251	0.093	30	30	ACEC	
C#CCCN1OC(C)(C)NC1=O	34060659	OSZKXSAFVCDGMF-UHFFFAOYSA-N	168.196	0.703	30	30	ACEC	
C/C(O)=C/C(=O)C(=O)O	4644203	ISENAISFXYMWIU-IHWYPQMZSA-N	130.099	0.102	30	30	ACEC	
CC[C@@H]1C(=O)OC[C@@H]1C=O	39061072	VRYBCPBNYDECBZ-WDSKDSINSA-N	142.154	0.385	30	30	ACEC	
N#Cc1cc(N2CCNCC2)ccn1	61811350	VIWUDIPXIBTLLX-UHFFFAOYSA-N	188.234	0.363	30	30	ACEC	in-vitro
CC(=O)N1C=C[C@H](C#N)C1=N	100219811	MRPXTDWFTBQNEP-ZCFIWIBFSA-N	149.153	0.479	30	30	ACEC	
C#CC1(O)CSC1	307060247	IUJJLFDHCMBGPX-UHFFFAOYSA-N	114.169	0.098	30	30	ACEC	
C=C1C[C@@](N)(C(=O)OC)C=C1C	39058617	AWUXYOZGDREMHI-VIFPVBQESA-N	167.208	0.763	30	30	ACEC	
CC(=O)OC[C@@H]1C[C@@H]1C=O	39061075	NETVGNKAFWGXPK-RQJHMYQMSA-N	142.154	0.385	30	30	ACEC	
Cc1nc(CS)no1	202847615	KYPCYORRJDUKOQ-UHFFFAOYSA-N	130.172	0.808	30	30	ACEC	
CC1=C/C(=N/O)C=CC1=O	5305903	RHJFWUBYCHBQCZ-SOFGYWHQSA-N	137.138	0.902	30	30	ACEC	
N#Cc1cc2c(nc1N)CCNC2	82399374	LSNQJRWJWMLSNS-UHFFFAOYSA-N	174.207	0.181	30	30	ACEC	
Cc1nc(=O)c(C#N)c(C)[nH]1	17059765	DRUMUCBBNROIBG-UHFFFAOYSA-N	149.153	0.258	30	30	ACEC	in-vitro
CC(=O)C1(C=O)CC1	34493514	IDERQXFNYYVIFI-UHFFFAOYSA-N	112.128	0.555	30	30	ACEC	
CCOCCOCCOCCS	87079163	MJGDDYDIULQMTE-UHFFFAOYSA-N	194.296	0.986	30	30	ACEC	
C=C1NC(=O)[C@H](C)[C@H]1C	39094800	DNODZCHVPPRHKF-RFZPGFLSSA-N	125.171	0.902	30	30	ACEC	
CC(C)(C)NC(=O)CS	88225552	OXTCFPDPSSQVBS-UHFFFAOYSA-N	147.243	0.831	30	30	ACEC	
C=C1OCCO[C@H]1C	16970466	JNOCXHKZGRJYJE-LURJTMIESA-N	114.144	0.935	30	30	ACEC	
CSC(=NC#N)N1CCN(C)CC1	252675255	YYRSZZUJHYKOGH-UHFFFAOYSA-N	198.295	0.434	30	30	ACEC	
CCN1C[C@@H](C#N)CC1=O	70051498	FBBKFWRDUVAESH-ZCFIWIBFSA-N	138.170	0.378	30	30	ACEC	
O=C(O)c1cnc(/C=N/O)s1	238852893	HSFADGKEDQBIDN-UHFFFAOYSA-N	172.165	0.649	30	30	ACEC	
N/C(=N\c1ccccc1)NO	13558689	NPMOWVIHURUZDS-UHFFFAOYSA-N	151.169	0.612	30	30	ACEC	
C=C(C)C(=O)OCS	33637392	AZADLAPXFZPRFJ-UHFFFAOYSA-N	132.184	0.993	30	30	ACEC	
CN1C[C@@H]2CC(=NO)C[C@H](C1)N2C	39114408	WLNVKPGXWHWUBJ-DTORHVGOSA-N	183.255	0.225	30	30	ACEC	in-vitro
CC(=O)CC[C@H](O)CC#N	39069131	UGTRREZKHXNQCP-ZETCQYMHSA-N	141.170	0.630	30	30	ACEC	
OC1=CCC[C@@H]2O[C@@H]12	100515544	ILEWGFZHPNCTLP-WDSKDSINSA-N	112.128	0.990	30	30	ACEC	
C[C@@H](CS)N(C)C	137920275	ARGOSVDPSCPNGS-YFKPBYRVSA-N	119.233	0.866	30	30	ACEC	
CCN1CCC/C(=N\O)C1	6666997	NZBBRRATTILNRC-BQYQJAHWSA-N	142.202	0.932	30	30	ACEC	
C#Cc1cnc(NC)nc1	39120876	RPTLXNHKXKCNQT-UHFFFAOYSA-N	133.154	0.500	30	30	ACEC	
CO/N=C(C(/C)=N\N)\C(C)C	39136592	MATPFJIWZDXFSW-PCCLLEMOSA-N	157.217	0.979	30	30	ACEC	
C#CC[C@H](O)COC	51074465	AHYRVNKHSDIXGZ-LURJTMIESA-N	114.144	0.017	30	30	ACEC	
CO[C@H](C)CS	146683431	KOSCHUBQMMNSFF-SCSAIBSYSA-N	106.190	0.951	30	30	ACEC	
CS(=O)(=O)OCC1(C#N)CCC1	203340557	VJKGIRCOUCEJMQ-UHFFFAOYSA-N	189.236	0.656	30	30	ACEC	
C#C[C@@H]1CCS(=O)(=O)C1	223072541	UWJGDJPQFFTFKN-ZCFIWIBFSA-N	144.195	0.054	30	30	ACEC	
N#C[C@@H]1NC[C@H]2CC[C@H]21	256004581	UMABWJXDFMXDGG-QYNIQEEDSA-N	122.171	0.508	30	30	ACEC	
N#Cc1c[nH]c2ncnc(N)c12	3617664	GFIPINBJCGELKW-UHFFFAOYSA-N	159.152	0.412	30	30	ACEC	
COC(=O)[C@@H]1C[C@H](O)C[C@H]1C#N	21987027	ALWJXCPMGIIPHT-RRKCRQDMSA-N	169.180	0.070	30	30	ACEC	
C#Cc1cnc(OC)nc1N	39049751	NMWXKZPSPHSPLW-UHFFFAOYSA-N	149.153	0.049	30	30	ACEC	
CC(C)N1CCN([C@@H](C)C#N)CC1	39114305	MVOWRIFCWYEJLH-JTQLQIEISA-N	181.283	0.924	30	30	ACEC	
CS(C)(=O)=NC=NC#N	725378740	OUEOWNQGPGFBCD-UHFFFAOYSA-N	145.187	0.223	30	30	ACEC	
CN(C)[P+](N)(N(C)C)N(C)C	5002946	VUNXYGBWNPJYDP-UHFFFAOYSA-N	179.228	0.308	30	30	ACEC	
N#Cc1c(N)nn2ccccc12	39133744	RWJDXULDHHTDHE-UHFFFAOYSA-N	158.164	0.788	30	30	ACEC	
C=C(C)C(=O)OC[C@@]1(C)CO1	5158250	YSBPNMOAQMQEHE-QMMMGPOBSA-N	156.181	0.895	30	30	ACEC	
C#CC[C@@H](O)C=C	36466038	KRJCNVHJONGZRE-LURJTMIESA-N	96.129	0.557	30	30	ACEC	
N#Cc1ccc2c(c1)C[C@@H](N)CN2	95751954	KPBTYGLETKFPDD-SECBINFHSA-N	173.219	0.854	30	30	ACEC	
C=C(C)[C@H](O)C(=O)O	14489132	LXZWIDSMVHMLCL-BYPYZUCNSA-N	116.116	0.008	30	30	ACEC	
C=CCC(=O)[C@@H]1O[C@H]1C	39128813	ALFBWJZXBZOSBO-CAHLUQPWSA-N	126.155	0.919	30	30	ACEC	
O=C1C=CC(=O)CC1	104376092	GPMMYQITJVUZAT-UHFFFAOYSA-N	110.112	0.475	30	30	ACEC	
N#Cc1c[nH]c(C#N)c1	32137472	RYQGPAMUUQAEEM-UHFFFAOYSA-N	117.111	0.758	30	30	ACEC	
C=CCC(=O)[C@@H]1O[C@@H]1C	39128812	ALFBWJZXBZOSBO-IYSWYEEDSA-N	126.155	0.919	30	30	ACEC	
C#C[C@H]1[C@H](C(=O)O)C1(C)C	59561706	FUTBFVBNNTVVDY-NTSWFWBYSA-N	138.166	0.976	30	30	ACEC	
O=C(O)C#C[C@@H]1CCCOC1	70835703	NSMGNZVNBFQYHW-ZETCQYMHSA-N	154.165	0.501	30	30	ACEC	
C#C[C@]1(OCC)CCOC1	2265383699	SGRLDQMYEFLEHX-QMMMGPOBSA-N	140.182	0.815	30	30	ACEC	
C=CCC(=O)ON1C(=O)CCC1=O	100012625	ATYWAFUUESAUHS-UHFFFAOYSA-N	183.163	0.170	30	30	ACEC	
N#CC1[C@H]2CCNCC[C@H]12	24461272	DWXGLHDFYNYSQE-BQBZGAKWSA-N	136.198	0.756	30	30	ACEC	
C#C[C@H](C)N1CCCNCC1	135158780	ZFWMBUOEQSOWLK-VIFPVBQESA-N	152.241	0.303	30	30	ACEC	
CC(=O)[C@@H]1C[C@H](C=O)[C@]1(C)CO	306955662	BCRCYYDAZZBPGG-VGMNWLOBSA-N	170.208	0.409	30	30	ACEC	
C#Cc1ccc(N)nc1C	72231313	ODIWBJZDPLVTSE-UHFFFAOYSA-N	132.166	0.954	30	30	ACEC	
CC(C)[C@H](S)CN	82631338	PWVXCZPMQFLUEX-RXMQYKEDSA-N	119.233	0.900	30	30	ACEC	
ON=C[C@@H]1CCOC1	252470055	UYVDJDYHRFRZNM-YFKPBYRVSA-N	115.132	0.483	30	30	ACEC	
COC(=O)c1cc(CS)on1	950757298	QLUPJZMIDJMPLM-UHFFFAOYSA-N	173.193	0.891	30	30	ACEC	
CCOS(=O)(=O)c1cnn(C)c1	1857787572	ARQCVEWOIABXSO-UHFFFAOYSA-N	190.224	0.145	30	30	ACEC	
COC(=O)[C@@H]1C(=O)C=CC[C@H]1C	34593081	BNNKWFSVSSMACL-SVRRBLITSA-N	168.192	0.941	30	30	ACEC	
CC(=O)/N=C1/C(=O)Oc2ccccc21	39126400	OSLWNKVXLRBPCJ-PKNBQFBNSA-N	189.170	0.941	30	30	ACEC	
N#Cc1nc(CO)cnc1Cl	98181027	WJOCUOANJCXAGH-UHFFFAOYSA-N	169.571	0.494	30	30	ACEC	
CC(=O)CC(C)(C)NC(=O)[C@@H]1CO1	38171365	DPJLQTWQGJDAPI-ZETCQYMHSA-N	185.223	0.259	30	30	ACEC	
N#Cc1nccnc1F	96308639	COXOPIYTYHDTHA-UHFFFAOYSA-N	123.090	0.487	30	30	ACEC	
N#C[C@@H]1C[C@@H]2CCCN2C1	18425976	ZOGQXAHMVWWWNY-YUMQZZPRSA-N	136.198	0.994	30	30	ACEC	
N#CC1(NCCO)CCCCC1	20177878	ZXKYYQPKEBFPCU-UHFFFAOYSA-N	168.240	0.795	30	30	ACEC	in-vitro
C=C[C@@H]1[C@@H](C(N)=O)C1(C)C	39063820	WROHPCJAMKMZCS-RITPCOANSA-N	139.198	0.930	30	30	ACEC	
CN1CCO[C@H](CS)C1	86005891	REFJZEIBFVKVFZ-LURJTMIESA-N	147.243	0.247	30	30	ACEC	
C#CC1=C(CC)C(=O)OC1	19049117	DWUYWUQVMHMECA-UHFFFAOYSA-N	136.150	0.883	30	30	ACEC	
CCO/[N+]([O-])=C/C(C)=O	39068566	UDXIFTZMDDFTQB-GQCTYLIASA-N	131.131	0.108	30	30	ACEC	
N#C/N=C(\N)n1cccc1	39078101	PRAXOLUUMVHOGK-UHFFFAOYSA-N	134.142	0.132	30	30	ACEC	
Cn1nnc(C#N)c1C(F)(F)F	62298738	CKBFWUNNLNJAIO-UHFFFAOYSA-N	176.101	0.706	30	30	ACEC	
COCC#C[C@]1(C)CO1	39048941	AKKYLFBOLSDAMJ-SSDOTTSWSA-N	126.155	0.425	30	30	ACEC	
N#Cc1cc2c([nH]c1=O)CC[C@H](N)C2	215687186	VZOZPIRBGSHNKC-QMMMGPOBSA-N	189.218	0.063	30	30	ACEC	
CS(=O)(=O)O[C@@H]1CC[C@@H](C#N)C1	222512063	XROHJOPZLVFKCM-RNFRBKRXSA-N	189.236	0.655	30	30	ACEC	
Cc1cncnc1/C=N/O	39053372	JUOABYWTCZHEMT-YCRREMRBSA-N	137.142	0.593	30	30	ACEC	
C=C(C)C(=O)N[C@@H](CC)CO	38842484	GVKDCYNVGQYGCX-ZETCQYMHSA-N	157.213	0.450	30	30	ACEC	
Cn1cnc(-n2oo2)c1C#N	1036971	IFWXLISWBOKWJX-UHFFFAOYSA-N	152.113	0.268	30	30	ACEC	
CO[C@H](C#N)c1cnn(C)c1	85090842	OBRHWYUKMDCTJB-SSDOTTSWSA-N	151.169	0.631	30	30	ACEC	
CSC[C@H](S)CO	142801767	KOARRLYSDKHRDF-SCSAIBSYSA-N	138.257	0.640	30	30	ACEC	
C#Cc1ncccc1N	209820902	SFZCMKJLVRSWTN-UHFFFAOYSA-N	118.139	0.645	30	30	ACEC	
COC(=O)Cc1ccc(C#N)nc1	217846042	ZCLDOBFRDURULQ-UHFFFAOYSA-N	176.175	0.669	30	30	ACEC	in-vitro
Cn1cnc(CC=O)c1	895896	GCQHUBANENYTLB-UHFFFAOYSA-N	124.143	0.162	30	30	ACEC	endogenous,in-man
C[C@H](O)C#CC(C)(C)[C@@H](C)O	17555681	KXNQCOMPVJNIQX-JGVFFNPUSA-N	156.225	0.778	30	30	ACEC	
SCCn1cccn1	49314532	DWLUCYMFCPJLGL-UHFFFAOYSA-N	128.200	0.813	30	30	ACEC	in-vitro
CN(C)/C=C/C(=O)c1cncnc1	35635550	GNNGOBBGXHJRBH-ONEGZZNKSA-N	177.207	0.735	30	30	ACEC	
C=CCNOC	70267739	BYJRDCYSJQJVJP-UHFFFAOYSA-N	87.122	0.323	30	30	ACEC	
C=C=CCCOS(C)(=O)=O	196402999	GYSFLPOMEKCWPZ-UHFFFAOYSA-N	162.210	0.694	30	30	ACEC	
C[C@@](O)(C#C[Si](C)(C)C)C(=O)O	217631921	QVPHWDCWGOGFEQ-MRVPVSSYSA-N	186.283	0.703	30	30	ACEC	
N#C[C@H]1CC[C@]2(CNC(=O)C2)C1	260564274	GQZPMWSPRSXWGU-CBAPKCEASA-N	164.208	0.816	30	30	ACEC	
O=C1CCCC[C@H]1C(=O)NO	39065153	XVBAJSWOCJXDRJ-RXMQYKEDSA-N	157.169	0.251	30	30	ACEC	
C=CCC1(C(=O)OC)CNC1	669380362	YGYXKTHMENHWQS-UHFFFAOYSA-N	155.197	0.325	30	30	ACEC	
C[C@@H](S)CCO	13540798	PHRRYVOQWOVNLF-SCSAIBSYSA-N	106.190	0.687	30	30	ACEC	in-vitro
N/C(=N/O)c1nc2ccccc2[nH]1	34514548	WHIQJYVDSGYHOS-UHFFFAOYSA-N	176.179	0.657	30	30	ACEC	
COC(=O)c1c(N)c(C#N)c(C)n1C	34759667	XWIJRKORIIFIBP-UHFFFAOYSA-N	193.206	0.574	30	30	ACEC	
C/C(N)=C/C(=O)OCCC#N	102996172	QTKRICXKOUIGOK-WAYWQWQTSA-N	154.169	0.306	30	30	ACEC	
NC(=O)N1CCCCC/C1=N\O	4693406	MGDSLIGJHUEEAD-RMKNXTFCSA-N	171.200	0.729	30	30	ACEC	
C#CCC1(C(=O)OCC)CCNCC1	399023511	GHXIBYUAHRXRCM-UHFFFAOYSA-N	195.262	0.943	30	30	ACEC	
C#CCCN1CC[C@@](CO)(OC)C1	401890892	XFFGUNISRHWDKS-SNVBAGLBSA-N	183.251	0.093	30	30	ACEC	
CCO[S@@](=O)OC	5650934	FMQCKJHUYDYTMA-SSDOTTSWSA-N	124.161	0.248	30	30	ACEC	
CCNCCS	34049567	KMTRYVQPHVFAFJ-UHFFFAOYSA-N	105.206	0.526	30	30	ACEC	
Cn1cccc1C=NNC(N)=S	13142108	SUSIQENTYZSKAW-UHFFFAOYSA-N	182.252	0.192	30	30	ACEC	
C#CC[C@H]1CCC(=O)NC1=O	69974979	BJMLJRJZWPYOLJ-LURJTMIESA-N	151.165	0.063	30	30	ACEC	
N#CC(C#N)c1cncnc1	299805415	NCLPVHCXZMFREF-UHFFFAOYSA-N	144.137	0.607	30	30	ACEC	
C#C[C@H]1CC[C@H](N)C1	306783154	GDSBTKMJDHHSPF-BQBZGAKWSA-N	109.172	0.747	30	30	ACEC	
C[C@@]1(COC[C@]2(C)CO2)CO1	4722896	FPFZKFZYQYTAHO-HTQZYQBOSA-N	158.197	0.581	30	30	ACEC	
CC1COS(=O)OC1	34075419	JBOJVYDWTHOHCV-UHFFFAOYSA-N	136.172	0.248	30	30	ACEC	
O=C(O)C#C[C@H]1CCCOC1	70835700	NSMGNZVNBFQYHW-SSDOTTSWSA-N	154.165	0.501	30	30	ACEC	
N#Cc1ccc([N+](=O)[O-])c(C(N)=O)c1	514269417	MSBHDQRDAKZZHT-UHFFFAOYSA-N	191.146	0.565	30	30	ACEC	
C#Cc1ccc(N)c(N)c1	39049066	SRWLSKLYZINFNG-UHFFFAOYSA-N	132.166	0.832	30	30	ACEC	
CCOC(=O)[C@@H]1C(=O)C=C(N)C[C@H]1C	39084429	UBZBGDGIAXULFV-MUWHJKNJSA-N	197.234	0.617	30	30	ACEC	
CCC[C@@H](CCC(=O)NO)C(=O)O	96336963	DBKKIECDQPUEEX-LURJTMIESA-N	189.211	0.773	30	30	ACEC	
C#Cc1c[nH]nc1C	143201035	UNPMLONHWCNDEB-UHFFFAOYSA-N	106.128	0.699	30	30	ACEC	
N#Cc1ccc(N2CCOCC2)nn1	21300672	GHANKWUCKAVJJW-UHFFFAOYSA-N	190.206	0.185	30	30	ACEC	
C#CC[C@H]1CCCN1	38265361	IQRIESRXVGDQDQ-ZETCQYMHSA-N	109.172	0.762	30	30	ACEC	
C[C@@]12CCCN1C[C@H](C#N)OC2	95829654	HPISPUBATLQYPK-IUCAKERBSA-N	166.224	0.763	30	30	ACEC	in-vitro
CN/C=N/c1cccnc1	104606103	QUUUGIJDKNUIPO-UHFFFAOYSA-N	135.170	0.961	30	30	ACEC	
Cc1nnc(CS)o1	307620010	FEIHBKNANPZRMN-UHFFFAOYSA-N	130.172	0.808	30	30	ACEC	
N#CC[C@@H]1CCCN1	39333289	LDOZNMLVJHQCAB-LURJTMIESA-N	110.160	0.652	30	30	ACEC	
CCOC(=O)C(C)=NO	254627637	BJBDPHKMAMMTFW-UHFFFAOYSA-N	131.131	0.400	30	30	ACEC	
COc1ccc(OC)c2c1=CC=2C#N	35569537	REAPZESXPCSLLW-UHFFFAOYSA-N	187.198	0.172	30	30	ACEC	
CO[C@@H]1C=C(Cl)C(=O)CO1	39125795	CYVIFAFYGPGNAB-LURJTMIESA-N	162.572	0.681	30	30	ACEC	
CS(=O)(=O)O[C@H]1CCCOC1	71603421	ZKFXSGOGYHXYDT-LURJTMIESA-N	180.225	0.142	30	30	ACEC	
CCO[C@H]1C=CN(C(=O)C#N)CC1	100242161	DTVUDWXPGDMXDJ-QMMMGPOBSA-N	180.207	0.661	30	30	ACEC	
CN(O)C(=O)CCCC(=O)O	140223470	JFEAEEFTHWVOQX-UHFFFAOYSA-N	161.157	0.089	30	30	ACEC	
N#CC[C@H]1CNC(=O)C1	213543906	LHBWKHZXTZCMRG-RXMQYKEDSA-N	124.143	0.036	30	30	ACEC	
C=CCN1CCNC1=S	5157762	AXESYVVAZRMSJN-UHFFFAOYSA-N	142.227	0.363	30	30	ACEC	
CSC#CCCO	32230520	YYYVYWHVUASADJ-UHFFFAOYSA-N	116.185	0.693	30	30	ACEC	
N#C[C@H]1CCCCNC1	34071185	YKRBJQIVGGURGD-SSDOTTSWSA-N	124.187	0.900	30	30	ACEC	
CCOC(=O)CC(=O)CS	71261299	HKMVJYJNQSCOLA-UHFFFAOYSA-N	162.210	0.439	30	30	ACEC	in-vitro
N#C[C@@]12OCC[C@H]1C2(F)F	407985918	QXEUFJZNHZTJPU-RFZPGFLSSA-N	145.108	0.934	30	30	ACEC	
C[C@@H](CC=O)C[N+](=O)[O-]	21994277	BYOSZULJWYKCQL-YFKPBYRVSA-N	131.131	0.488	30	30	ACEC	
C=CCNS(=O)(=O)C(C)(C)C	82738228	AHPGOTXJZHNUPE-UHFFFAOYSA-N	177.269	0.890	30	30	ACEC	in-vitro
CON=C/C=C/C(C)=O	256135980	MQIGBHXWJAMBNC-YABFVKPHSA-N	127.143	0.764	30	30	ACEC	
Cn1cnc(C=NO)c1	307816939	UMZIDJDDRLIXBN-UHFFFAOYSA-N	125.131	0.228	30	30	ACEC	
N#CCCC1OCCO1	5190691	ILNCXUYVDNKISU-UHFFFAOYSA-N	127.143	0.663	30	30	ACEC	
N#C[C@]1(N)CCCSC1	61590324	AFZYFRRLSPRLHU-ZCFIWIBFSA-N	142.227	0.734	30	30	ACEC	
C=C(C)[C@@H]1O[C@@H](C)[C@H](C=O)O1	216120629	KGSFNMXDMKTTTC-BIIVOSGPSA-N	156.181	0.891	30	30	ACEC	
CS(=O)(=O)O[C@H]1CC[C@@H](C#N)C1	222512120	XROHJOPZLVFKCM-RQJHMYQMSA-N	189.236	0.655	30	30	ACEC	
CC[C@H]1C(=O)OC[C@H]1C=O	39061067	VRYBCPBNYDECBZ-PHDIDXHHSA-N	142.154	0.385	30	30	ACEC	
N#CCCn1cnc(N)c1	39078244	HZURCZYYVNESLQ-UHFFFAOYSA-N	136.158	0.379	30	30	ACEC	
C#CC[C@@]1(C)[C@@H](O)CC[C@H]1O	100274954	OJLODZGFZOLOEU-AYMMMOKOSA-N	154.209	0.532	30	30	ACEC	
CCCCCC(=O)N=C(N)N	5510707	DSLSNSBQZMOQQK-UHFFFAOYSA-N	157.217	0.367	30	30	ACEC	
CN[C@@H](C#N)CCCCO	71973281	RRNUHTJCWHTTID-SSDOTTSWSA-N	142.202	0.261	30	30	ACEC	
CCOC1(C=O)CCOCC1	258457249	GRTHVHSFMLMRAN-UHFFFAOYSA-N	158.197	0.771	30	30	ACEC	
C=CCOC(=O)N1C[C@H]1C(=O)OC	725343492	JEZHDKNETSXTJZ-AADKRJSRSA-N	185.179	0.166	30	30	ACEC	
C=C(C)C(=O)OCC[C@@H](C)O	33605760	VHNJXLWRTQNIPD-SSDOTTSWSA-N	158.197	0.877	30	30	ACEC	
N#Cc1nc(Cl)cnc1O	144198187	NQQFCHRUOOLEAQ-UHFFFAOYSA-N	155.544	0.707	30	30	ACEC	
COC(C)=Nc1nc[nH]c1C#N	256001715	SLTZRPWSNZDEAE-UHFFFAOYSA-N	164.168	0.978	30	30	ACEC	
C=C(CC[N+](=O)[O-])C(C)=O	39069296	NXLHWPHKFGICQH-UHFFFAOYSA-N	143.142	0.798	30	30	ACEC	
CCOC(=O)[C@H]1C(=O)C=C(N)C[C@@H]1C	39084431	UBZBGDGIAXULFV-IMTBSYHQSA-N	197.234	0.617	30	30	ACEC	
C=C[C@H](N)COC	83946447	MYBIZBWJJKFVQW-YFKPBYRVSA-N	101.149	0.146	30	30	ACEC	in-vitro
O=C1NN=C(C(F)(F)F)[C@@H]1C=NO	382207893	AAWKFJDZRPACHR-REOHCLBHSA-N	195.100	0.111	30	30	ACEC	
CC(=O)[C@@H](C)C=O	25623584	KNTLTMLEQPLVDA-BYPYZUCNSA-N	100.117	0.410	30	30	ACEC	
CC(=O)N1C/C(=N\O)C2(CC2)C1	204991841	KPMJIKXHPGBZRS-VQHVLOKHSA-N	168.196	0.459	30	30	ACEC	
CC[C@H](O)C#C[C@H](O)CC	96328352	YGMADCGBQRYLND-OCAPTIKFSA-N	142.198	0.532	30	30	ACEC	
COC(=O)C1CC(CC=O)C1	2265385059	VAZGVQLVPLSTPX-UHFFFAOYSA-N	156.181	0.775	30	30	ACEC	
C/N=C(\C)N(C)C(C)=O	39077670	NFPVFWVECIUZQD-FNORWQNLSA-N	128.175	0.513	30	30	ACEC	
C#C[C@@H]1OC(=O)N[C@H]1C(C)C	39103183	JWKZIJXBQZLHHY-BQBZGAKWSA-N	153.181	0.753	30	30	ACEC	
Cc1nn(C)c(C#N)c1N	39208651	BFRNEURRHHIAJV-UHFFFAOYSA-N	136.158	0.182	30	30	ACEC	
C1OC[C@]23[C@@H]1C[C@@H]2[C@H]1O[C@H]13	256506376	LVMXJTDUOONYTI-PVFLNQBWSA-N	138.166	0.420	30	30	ACEC	
C=CCC(=O)[C@H]1O[C@@H]1C	39128814	ALFBWJZXBZOSBO-VDTYLAMSSA-N	126.155	0.919	30	30	ACEC	
COC(=O)[C@@H](C#N)C(F)(F)F	86501762	CZDWOJBOMKIDRZ-GSVOUGTGSA-N	167.086	0.861	30	30	ACEC	in-vitro
CC(C)c1nc(C#N)c(C#N)nc1N	199610580	XFMZVWPAGQRQMZ-UHFFFAOYSA-N	187.206	0.926	30	30	ACEC	
CC(C)CCC(=O)NCC(=O)NO	5298702	PJMAZHTVDJYQLS-UHFFFAOYSA-N	188.227	0.044	30	30	ACEC	
C=CC[C@H]1CC(=O)NC1=O	34347122	TZUHAFZBTABDSM-YFKPBYRVSA-N	139.154	0.225	30	30	ACEC	
C[C@H]1OCC[C@@H](C=O)CO1	39061486	GBJHYDAATLPKJP-BQBZGAKWSA-N	144.170	0.584	30	30	ACEC	
C=CCN(CC(OC)OC)C(C)=O	39128712	HOPUDKXPBNYPTM-UHFFFAOYSA-N	187.239	0.640	30	30	ACEC	
C=CC1(O)CC1	33364559	YVFKCLVVUXZYJI-UHFFFAOYSA-N	84.118	0.697	30	30	ACEC	
CC(=O)N[C@@H](CC=O)C(F)(F)F	45820170	ODTOHBATKOLURE-YFKPBYRVSA-N	183.129	0.642	30	30	ACEC	
[C-]#[N+]C#C	142976076	REHKGFPHRDKAKX-UHFFFAOYSA-N	51.048	0.496	30	30	ACEC	
C#C[C@@H]1CCCS(=O)(=O)C1	219168747	NBBRRAZAQSKLLG-SSDOTTSWSA-N	158.222	0.444	30	30	ACEC	
CC#C[C@@H](C)N	83592182	HXMBFZYELIIEJI-RXMQYKEDSA-N	83.134	0.357	30	30	ACEC	
OC1([C@@H]2CO2)CCCC1	196178254	DDGASQGDKHNCQV-LURJTMIESA-N	128.171	0.690	30	30	ACEC	
C1OPOC[C@H]2O[C@@H]12	39132388	XYPNUXHEPRSGLW-ZXZARUISSA-N	134.071	0.309	30	30	ACEC	
N#Cc1coc(N)n1	141711945	SQXSAKSTBAYJJW-UHFFFAOYSA-N	109.088	0.128	30	30	ACEC	in-vitro
CN1CCN(C)C(C)(C)/C1=N/O	39113713	SPIQDTWYECADJS-CLFYSBASSA-N	171.244	0.430	30	30	ACEC	
O=C(O)C#Cc1ccc(F)cn1	130226406	JNJLJRCDALADIN-UHFFFAOYSA-N	165.123	0.657	30	30	ACEC	
C=C(C[N+](C)(C)C)OC	457	VWUPRJOOPQHUJN-UHFFFAOYSA-N	130.211	0.853	30	30	ACEC	in-man
C[C@]1(C#CC(=O)O)CCCO1	87231486	RHBDGAWPYLUHKN-MRVPVSSYSA-N	154.165	0.644	30	30	ACEC	
CC[C@H](S)CN	5138476	PENUHZFHDGZEAP-BYPYZUCNSA-N	105.206	0.654	30	30	ACEC	
Cn1cc(CO)cc1C#N	39078213	QRHVEJLBFMWIFP-UHFFFAOYSA-N	136.154	0.389	30	30	ACEC	in-vitro
C#C[C@]1(OC(N)=O)CCCC[C@H]1O	39094510	MNQJMGOUKMSDLW-APPZFPTMSA-N	183.207	0.389	30	30	ACEC	
CCCCOCC(=O)NOC(C)=O	45820157	AZNAOBHIIDEOOC-UHFFFAOYSA-N	189.211	0.397	30	30	ACEC	
CC(=O)/C=C/N1CC1	33840117	HSUGRBKJYWUFFK-NSCUHMNNSA-N	111.144	0.405	30	30	ACEC	
CO[C@@H](C=O)C(C)C	75519231	CUENZZCDJULTLN-LURJTMIESA-N	116.160	0.856	30	30	ACEC	
N#Cc1ccc2nc(CN)[nH]c2c1	45820950	DGSHKLYMULXSNX-UHFFFAOYSA-N	172.191	0.893	30	30	ACEC	
CC(=O)n1ccc(C#N)c1N	39048347	CBEOTCBFSJENNK-UHFFFAOYSA-N	149.153	0.602	30	30	ACEC	
CC(=O)C1=NNC(C)(C)[C@@H]1C#N	39071863	JFWPXVVAJQNXPX-ZCFIWIBFSA-N	165.196	0.453	30	30	ACEC	
C=CCN[C@H](C)COC	49799874	VTEULDVMYKUXRC-SSDOTTSWSA-N	129.203	0.797	30	30	ACEC	
N#Cc1cc2c(nc1N)CCOC2	50871280	XQFVNNPWOOKFLJ-UHFFFAOYSA-N	175.191	0.608	30	30	ACEC	
C[C@H]1CCCOS1(=O)=O	90399178	ZXUMCRGPRNXFJB-YFKPBYRVSA-N	150.199	0.515	30	30	ACEC	
C#CCN(C)C/C=C/C(=O)O	307675292	FLCPGWHCDOGPHF-SNAWJCMRSA-N	153.181	0.192	30	30	ACEC	
CCOC(=O)[C@@]1(C)CC(=O)C=CO1	34380830	NHLRCCGSQOIUOW-SECBINFHSA-N	184.191	0.811	30	30	ACEC	
C=CCSC[C@H](N)C(=O)OC	69562474	KNFQUVNZKOEHGU-LURJTMIESA-N	175.253	0.406	30	30	ACEC	
CS(=O)(=O)CCCS	200727420	QOKNTVWLFMEUII-UHFFFAOYSA-N	154.256	0.351	30	30	ACEC	
O=C1CCCN1CCS	5188167	JBODMFWMIWWZSF-UHFFFAOYSA-N	145.227	0.539	30	30	ACEC	
O=C[C@H]1[C@H]2COC[C@@H]12	306989335	HCNKYBNHDIUTPL-FPFOFBBKSA-N	112.128	0.078	30	30	ACEC	
Cc1cc(C#N)cc[n+]1[O-]	39052114	FWSVBGMCOYLNMK-UHFFFAOYSA-N	134.138	0.500	30	30	ACEC	
CCOC(=O)[C@H](C=O)CC(C)=O	104681214	GJHRNVHKYORPQP-ZETCQYMHSA-N	172.180	0.344	30	30	ACEC	
CC1=C(O)C(=O)CCO1	33951643	YTKBKDDTNVNZLX-UHFFFAOYSA-N	128.127	0.765	30	30	ACEC	in-vitro,metabolite
CCN(CC)C(=O)[C@H](F)C#N	39081153	OKYJQKQWXQUUFA-ZCFIWIBFSA-N	158.176	0.716	30	30	ACEC	
C#CCCN1CCN(C)CC1	35881864	GZBWIJDICIGGKJ-UHFFFAOYSA-N	152.241	0.257	30	30	ACEC	
C#C[C@@H](CC)N(C)C	145248800	LEGWALYSAQWXPX-ZETCQYMHSA-N	111.188	0.960	30	30	ACEC	
OC1([C@H]2CO2)CCCC1	196178265	DDGASQGDKHNCQV-ZCFIWIBFSA-N	128.171	0.690	30	30	ACEC	
N#CC1(CF)CC(=O)C1	114742497	ZWOKZQFILORHKU-UHFFFAOYSA-N	127.118	0.829	30	30	ACEC	
C#CC[C@H]1CCC(=O)CC1=O	34582514	XHFJDFMODUDAJX-ZETCQYMHSA-N	150.177	0.948	30	30	ACEC	
C=CCN(CCCCO)N=O	5193446	DGLIVTKBJCECAC-UHFFFAOYSA-N	158.201	0.928	30	30	ACEC	
C=C[C@@H]1C[C@]1(C#N)C(=O)OC	39087648	GSLOQSICLLNPJE-HTRCEHHLSA-N	151.165	0.875	30	30	ACEC	
C#C/C=N/O	201372761	FJQBKCXGUYADRC-ONEGZZNKSA-N	69.063	0.080	30	30	ACEC	
C=CC[C@@]1(OC(=N)O)CC[C@H]1N	642880656	HNBHVWNYCDDJJL-HTRCEHHLSA-N	170.212	0.932	30	30	ACEC	
O=C([C@@H]1CO1)N1CCCC1	39063996	XLRWPTPCOIBNNX-LURJTMIESA-N	141.170	0.008	30	30	ACEC	
CC(C)C=NNC(N)=S	252453392	ISGCVMPYARLSFM-UHFFFAOYSA-N	145.231	0.461	30	30	ACEC	
COC[C@@H](C)C=O	1759863	QXEASUMNBOJEBO-YFKPBYRVSA-N	102.133	0.468	30	30	ACEC	in-vitro
CC1=NN(C)C(=S)[C@@H]1C=O	238325712	FVLRLJQKFLAKOU-RXMQYKEDSA-N	156.210	0.450	30	30	ACEC	
COC[C@@]1(C=O)CCOC1	306369300	IVXGSXKFJMFGAV-ZETCQYMHSA-N	144.170	0.238	30	30	ACEC	
O/N=C/c1n[nH]cc1Br	3046868	NDKIWUINGPQCHL-FARCUNLSSA-N	190.000	0.980	30	30	ACEC	
C#C[C@@H]1CCC[C@@H](O)O1	39048848	FPRWPBGMMYTFKI-RQJHMYQMSA-N	126.155	0.507	30	30	ACEC	
N#Cc1ccnc(O[C@H]2CCNC2)c1	51868126	GQPZESOQPFQUAE-VIFPVBQESA-N	189.218	0.694	30	30	ACEC	in-vitro
O/N=C1\CCCC[C@H]1NO	15020181	CQKSYWLHHUXDGY-KITRQZPWSA-N	144.174	0.738	30	30	ACEC	
CCN1C(=O)N=C(O)/C1=N/OC	38530130	IWOKFBNWXNLMMA-YWEYNIOJSA-N	171.156	0.358	30	30	ACEC	in-vitro
CC(C)(C#N)C=O	60082482	JQKZAENSKMVRLS-UHFFFAOYSA-N	97.117	0.735	30	30	ACEC	
ON=C1CCN2CCC[C@H]12	252892650	OMGXBVANAPFLSZ-SSDOTTSWSA-N	140.186	0.685	30	30	ACEC	
CC(=O)OC[C@H]1CC[C@H]1C=O	39062870	OYQHJCMXKSAHIL-JGVFFNPUSA-N	156.181	0.775	30	30	ACEC	
C=CCOCCCCO	113143199	CTDRAOLVEHKAAZ-UHFFFAOYSA-N	130.187	0.962	30	30	ACEC	in-vitro
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CO	1320155	GAFZBOMPQVRGKU-KXUCPTDWSA-N	167.252	0.875	30	30	ACEC	
N#Cc1ccc(O[C@H]2CCNC2)nc1	51868414	CPSSBANJTRMOOC-VIFPVBQESA-N	189.218	0.694	30	30	ACEC	in-vitro
Cn1ncc2c(O)c(C#N)cnc21	75564162	NKDSEKUUMPAYNS-UHFFFAOYSA-N	174.163	0.546	30	30	ACEC	
C=CCNCC(=O)OCC	3201468	JZXVIASGAMNRDD-UHFFFAOYSA-N	143.186	0.325	30	30	ACEC	in-vitro
COC1=CC(=O)C=C/C1=N\O	39089236	RRHPJPXOBURYQX-SOFGYWHQSA-N	153.137	0.486	30	30	ACEC	
C=C[C@H]1CC[C@@H](CO)O1	104845356	KBCPCIDYIKJEOR-BQBZGAKWSA-N	128.171	0.712	30	30	ACEC	
Cn1nncc1N=[N+]=[N-]	299805213	CWWQVJPYBSSFLP-UHFFFAOYSA-N	124.107	0.757	30	30	ACEC	in-vitro
C[N+]12CCC(CC1)C(=O)C2	3171364	LXEGNZLCWBTDGZ-UHFFFAOYSA-N	140.206	0.426	30	30	ACEC	
O=S1(=O)CCC[C@@H](S)C1	68939381	IGVMTMVYSOTFPA-RXMQYKEDSA-N	166.267	0.493	30	30	ACEC	
C=CC[C@H](CN)CO	75519012	CZUIGKJWYZGBRL-ZCFIWIBFSA-N	115.176	0.130	30	30	ACEC	in-vitro
CC1(C)[C@H](C#N)[C@]1(C#N)C(=O)O	238230416	YUNPYIYNBOJIBT-YLWLKBPMSA-N	164.164	0.761	30	30	ACEC	
C[C@@H]1CNC[C@@H](C#N)C1	238400675	KLKXWOZRCZWLNA-NKWVEPMBSA-N	124.187	0.756	30	30	ACEC	
C=C(C)C(=O)NC(=O)C(=C)C	5194698	ABGYXXMZWPKYAU-UHFFFAOYSA-N	153.181	0.781	30	30	ACEC	
CC(=O)N1C=C[C@@H](C#N)C1=N	100219812	MRPXTDWFTBQNEP-LURJTMIESA-N	149.153	0.479	30	30	ACEC	
COC(=O)[C@@H]1C[C@H](O)C[C@@H]1C#N	104457902	ALWJXCPMGIIPHT-FSDSQADBSA-N	169.180	0.070	30	30	ACEC	
CCC[C@H](CCC(=O)NO)C(=O)O	96336964	DBKKIECDQPUEEX-ZCFIWIBFSA-N	189.211	0.773	30	30	ACEC	
N#CCCN1CCC[C@@H]1CO	39080566	LLAZEWFHCZQXTJ-MRVPVSSYSA-N	154.213	0.357	30	30	ACEC	
C=C1CN=N[C@@]1(C)C(=O)OC	1070084390	XMJCYFWZTZCJGR-SSDOTTSWSA-N	154.169	0.940	30	30	ACEC	
N#C[C@@H]1CC[C@@]2(CNC(=O)C2)C1	260564302	GQZPMWSPRSXWGU-VXNVDRBHSA-N	164.208	0.816	30	30	ACEC	
C[N+](C)(C)[C@@H]1CCCCNC1=O	38643957	WRPALNHTVADHLM-MRVPVSSYSA-O	171.264	0.361	30	30	ACEC	
C#C/C=C\C(=O)N(C)C	38972824	MVUBWVOEQZEJEB-WAYWQWQTSA-N	123.155	0.264	30	30	ACEC	
CC1=C[C@@](C)(C=O)OC1=O	39060806	WYHVYNKBPBYVHU-ZETCQYMHSA-N	140.138	0.447	30	30	ACEC	
CCCc1c[n+]([O-])c(N)c(C#N)n1	39114145	WYUXQJONRSODQV-UHFFFAOYSA-N	178.195	0.121	30	30	ACEC	
N#Cc1ccc2c(c1)NC(=O)C2=O	60086722	MVYRNTZGIPPDBF-UHFFFAOYSA-N	172.143	0.693	30	30	ACEC	in-vitro
N#C[C@H](Cc1ccsc1)C(N)=O	95347943	AUXFEVIXSAHYSH-ZETCQYMHSA-N	180.232	0.916	30	30	ACEC	in-vitro
C=C[C@H]1CN2CC[C@H]1C[C@H]2CN	34763659	ZDMOUIRMMCULSB-GUBZILKMSA-N	166.268	0.842	30	30	ACEC	
C=C[C@@H]1CC[C@@H](O)[C@H](OC=O)C1	39089676	QBLCJDCNKCPHHB-IWSPIJDZSA-N	170.208	0.875	30	30	ACEC	
CC1(C)CNC(C)(C)/C(=N/O)N1	39113714	OGXQTRWXDKRYAX-UHFFFAOYSA-N	171.244	0.524	30	30	ACEC	
N#CCCN1CCN2C=CC[C@H]2C1	100282513	GRRSXIGTTAQKEU-JTQLQIEISA-N	177.251	0.804	30	30	ACEC	
C#Cc1nc(C(=O)OC)co1	137036207	LTCGGWPHKYTTOA-UHFFFAOYSA-N	151.121	0.443	30	30	ACEC	
CC(=O)C1=C(C)O[C@H](C)C1=O	100043962	PAQLUNHARDKSPD-ZCFIWIBFSA-N	154.165	0.837	30	30	ACEC	
C=C[C@H]1C[C@@]1(C#N)C(=O)OC	39087645	GSLOQSICLLNPJE-XPUUQOCRSA-N	151.165	0.875	30	30	ACEC	
C=CCN[C@@H]1CCOC1	70962367	FJNSXLGTIWOJCN-SSDOTTSWSA-N	127.187	0.551	30	30	ACEC	in-vitro
O=C1C=CO[C@@]12CCOC2	675050698	IPVWSDYFTYKLQA-SSDOTTSWSA-N	140.138	0.259	30	30	ACEC	
N#CCc1ncon1	19230083	GKNUEJIJYDLYFD-UHFFFAOYSA-N	109.088	0.136	30	30	ACEC	
O=C[C@H]1CC[C@@H](CC(=O)O)O1	39063221	QADSJCWXPCYUCQ-NTSWFWBYSA-N	158.153	0.208	30	30	ACEC	
CN(C)C(=S)SC[C@H]1CO1	5688752	YTYPOCZNMHMIIB-RXMQYKEDSA-N	177.294	0.965	30	30	ACEC	
N#Cc1ccc(Cl)[n+]([O-])c1	90563233	MBHGEDCAFRQQLI-UHFFFAOYSA-N	154.556	0.845	30	30	ACEC	
C[C@H](C#N)C1COC1	213666407	JAWMBKLURIZFJC-RXMQYKEDSA-N	111.144	0.792	30	30	ACEC	
C[C@H]1CN(C)CCN1C[C@H]1CO1	255996888	QJDIOCZPTGRLIX-IUCAKERBSA-N	170.256	0.021	30	30	ACEC	
CC(=O)C1=C(C)CNC1=O	39068977	ZAGLGNHLRQTQON-UHFFFAOYSA-N	139.154	0.022	30	30	ACEC	
NC/C(N)=N\C1CCCCC1	205010451	YYUHMEBEPDMSFL-UHFFFAOYSA-N	155.245	0.635	30	30	ACEC	
C#Cc1ncccc1C#N	39048960	ZTUNLKWJKLXKJN-UHFFFAOYSA-N	128.134	0.935	30	30	ACEC	
N#Cc1cccc(-n2cncn2)n1	81599021	PSAGPEARRIAGFX-UHFFFAOYSA-N	171.163	0.534	30	30	ACEC	
COC1(OC)[C@H]2CC[C@H]1[C@@H]1O[C@H]12	257137501	XMGXUDFCGKIQBW-XAMCCFCMSA-N	170.208	0.783	30	30	ACEC	
CC#CC=O	5158085	REJPDMLLCDXIOV-UHFFFAOYSA-N	68.075	0.209	30	30	ACEC	
NC/C(=N\O)c1ccccc1	12357093	DUUBUZSEBKJTJH-CSKARUKUSA-N	150.181	0.824	30	30	ACEC	
N#Cc1c(N)ncc2c1CCOC2	82868428	SXVBWEQACQSFIK-UHFFFAOYSA-N	175.191	0.608	30	30	ACEC	
C=C(C(=O)OC)[C@H](C)C(=O)OC	32302532	KXNLSTIZFSBQOW-LURJTMIESA-N	172.180	0.525	30	30	ACEC	
C#CC(=C)CO	33607602	YRYSPWUYQBDGOD-UHFFFAOYSA-N	82.102	0.168	30	30	ACEC	
C=C(NC(C)=O)C(C)=O	39068258	OWJPQTSNDMPHHF-UHFFFAOYSA-N	127.143	0.225	30	30	ACEC	
N#C[C@]12OCC[C@@H]1C2(F)F	407985920	QXEUFJZNHZTJPU-WHFBIAKZSA-N	145.108	0.934	30	30	ACEC	
C#C[C@H]1CCC[C@@H](O)O1	39048850	FPRWPBGMMYTFKI-BQBZGAKWSA-N	126.155	0.507	30	30	ACEC	
N#C[C@@H]1C[C@H]2CCCN2C1	18425978	ZOGQXAHMVWWWNY-JGVFFNPUSA-N	136.198	0.994	30	30	ACEC	
CC[C@H]1C(=O)OC[C@@H]1CC=O	38582530	ROZVCNIBONSAOG-NKWVEPMBSA-N	156.181	0.775	30	30	ACEC	
CCOC(=O)ON	39132337	BWKYYZVOHCBTNZ-UHFFFAOYSA-N	105.093	0.033	30	30	ACEC	
C=C[C@@H]1CC[C@H](O)[C@@H](OC=O)C1	238694590	QBLCJDCNKCPHHB-VGMNWLOBSA-N	170.208	0.875	30	30	ACEC	
C=C1OCCO[C@@H]1C	5763413	JNOCXHKZGRJYJE-ZCFIWIBFSA-N	114.144	0.935	30	30	ACEC	
CC(=O)[C@H](C)C=O	67738758	KNTLTMLEQPLVDA-SCSAIBSYSA-N	100.117	0.410	30	30	ACEC	
C[C@H]1C/C(=N/N)[C@H]2OC[C@H]1O2	100047077	GRSIVFZUMKDIEZ-OPRRXVEOSA-N	156.185	0.082	30	30	ACEC	
C#CCCCS(C)(=O)=O	203080336	XACDCVZZCVFSDH-UHFFFAOYSA-N	146.211	0.444	30	30	ACEC	
SC[C@@H]1CCCNC1	58259164	VXNAKNXLRFUJJD-ZCFIWIBFSA-N	131.244	0.916	30	30	ACEC	
CC(=O)O[C@H](C)C=O	6036075	FXPPNKAYSGWCQG-SCSAIBSYSA-N	116.116	0.137	30	30	ACEC	in-vitro
C[C@H]1OCC[C@H](C=O)CO1	39061483	GBJHYDAATLPKJP-NKWVEPMBSA-N	144.170	0.584	30	30	ACEC	
CN(C)C(=S)CC#N	39077690	OYPOBZYKPPXFEK-UHFFFAOYSA-N	128.200	0.789	30	30	ACEC	
COC(=O)C(C)(C)CC=O	34111776	CHYLTSIAGLDTGN-UHFFFAOYSA-N	144.170	0.775	30	30	ACEC	in-vitro
C=C(C)[C@@H]1OCC[C@H]1CN	216656382	VILFIVXMIVVQPI-YUMQZZPRSA-N	141.214	0.926	30	30	ACEC	in-vitro
CC(C)(C#N)C(N)=O	1594555	IQCHZCYHDCDSFI-UHFFFAOYSA-N	112.132	0.021	30	30	ACEC	in-vitro
C=CCC[C@@H](N)C(=O)OC	34539064	PXKKJZHRWICJMF-ZCFIWIBFSA-N	143.186	0.453	30	30	ACEC	
C=C[C@@H]1OCC[C@H]1N	238854063	MNJYWTHQNUBTIC-RITPCOANSA-N	113.160	0.289	30	30	ACEC	
N#Cc1cn2ccncc2n1	26253805	CHQYVYHLRLXGTA-UHFFFAOYSA-N	144.137	0.601	30	30	ACEC	
CCOC(=O)C#CC(C)=O	139907303	NGLHQHAKQILQGD-UHFFFAOYSA-N	140.138	0.142	30	30	ACEC	
C=C1COCC[C@H]1N	142117254	PHCXCYIZFFYYAD-ZCFIWIBFSA-N	113.160	0.290	30	30	ACEC	
CC(C)(C)C(=O)C/C(N)=N/O	22002415	CBJSJOZBBHBLMO-UHFFFAOYSA-N	158.201	0.738	30	30	ACEC	
O=CN1CC[C@H](S)C1	39077912	UZTVLNLSJFWCLG-YFKPBYRVSA-N	131.200	0.147	30	30	ACEC	
CN(C)/C=N/C(=O)c1cccnc1	39245603	UKQSDGBTJAYMGY-YRNVUSSQSA-N	177.207	0.812	30	30	ACEC	
CCOC(=O)[C@@H](C#N)[C@@H](C)C#N	62718205	QQUMBAZXHHCNOC-BQBZGAKWSA-N	166.180	0.849	30	30	ACEC	in-vitro
CN1CCN(C)[C@H](CC#N)C1	82163108	RCNVUOMIKSCKCH-MRVPVSSYSA-N	153.229	0.146	30	30	ACEC	in-vitro
C=CCCOC(=O)[C@@H](C)O	90760655	JUMWMTWQAVPKAV-ZCFIWIBFSA-N	144.170	0.487	30	30	ACEC	
N#Cc1ccc2c(c1)C[C@H](N)CN2	95751952	KPBTYGLETKFPDD-VIFPVBQESA-N	173.219	0.854	30	30	ACEC	
CSC(=NC#N)N1CCOCC1	252674621	STUDYASYNMISQR-UHFFFAOYSA-N	185.252	0.519	30	30	ACEC	
N#Cc1cc(NN)ccn1	61811491	VIINIJVRRMMJNL-UHFFFAOYSA-N	134.142	0.239	30	30	ACEC	
CC(C)(N)CS	32153183	WHFJUXYUXQYZSH-UHFFFAOYSA-N	105.206	0.654	30	30	ACEC	
N#Cc1cncnc1C(=O)O	211745782	OHHJSTKTZABDNV-UHFFFAOYSA-N	149.109	0.046	30	30	ACEC	
CCC#C[C@@]1(C)O[C@H]1CO	212084681	PXTXOQBMMOVDHQ-JGVFFNPUSA-N	140.182	0.550	30	30	ACEC	
C=CCC[C@H](N)CN	34762572	RGCMVVXOZMQXJQ-LURJTMIESA-N	114.192	0.239	30	30	ACEC	in-vitro
O=C(N[C@H]1C[C@@H]2O[C@@H]2C1)C(F)(F)F	100042927	FDSUHRGTBJKKFW-ZGQXEFDQSA-N	195.140	0.595	30	30	ACEC	
O[C@@H]1CC[C@H](S)C1	113031622	NZMQVPJAJLBKMR-UHNVWZDZSA-N	118.201	0.830	30	30	ACEC	
N#C[C@@]1(N)CCCOC1	34549447	SCSBLNWFFOGJEP-LURJTMIESA-N	126.159	0.018	30	30	ACEC	
N#Cc1cnc2c(c1)CNC2	84308885	KLKLMLVWYAYVHS-UHFFFAOYSA-N	145.165	0.556	30	30	ACEC	
CN(C)[C@@H]1COC[C@H]1C#N	260100769	FYIJPARYKNBXFO-RNFRBKRXSA-N	140.186	0.087	30	30	ACEC	
C=C1CN2C(=O)CC[C@@]2(C(=O)O)C1	2265361404	DGCPXFOWDONHNP-VIFPVBQESA-N	181.191	0.392	30	30	ACEC	
C#CC[C@@H]1COCCO1	95762413	KRNROVCEKRVBAE-SSDOTTSWSA-N	126.155	0.425	30	30	ACEC	
CO[C@@H](C)C(=O)CC#N	98180707	VHHIRQWGZCPXPV-YFKPBYRVSA-N	127.143	0.504	30	30	ACEC	in-vitro
C=CN1CC=C(C(C)=O)C1=O	223685135	QPNBIUGBKFGACO-UHFFFAOYSA-N	151.165	0.488	30	30	ACEC	
CC(=O)CC(C)(C)NC(=O)[C@H]1CO1	38171366	DPJLQTWQGJDAPI-SSDOTTSWSA-N	185.223	0.259	30	30	ACEC	
OCC#C[C@@H]1CCCCO1	39049579	CSLHWDCEROTFOX-QMMMGPOBSA-N	140.182	0.551	30	30	ACEC	
C#Cc1nccn1CC	69032085	VBUZIUFGZOXVSW-UHFFFAOYSA-N	120.155	0.884	30	30	ACEC	
CO/N=C(\Br)C(=O)OC	199657609	BPXNHAZTKQAKKJ-UTCJRWHESA-N	196.000	0.514	30	30	ACEC	
C#C[C@@H]1CC[C@@H](N)C1	306783156	GDSBTKMJDHHSPF-RNFRBKRXSA-N	109.172	0.747	30	30	ACEC	
COCCOCCOC(=O)CS	142747954	REISVQFGJQBRRN-UHFFFAOYSA-N	194.252	0.122	30	30	ACEC	
C=C[C@@](O)(C(=O)O)C(F)(F)F	140403428	DBYHTMVEZYOEKF-SCSAIBSYSA-N	170.086	0.550	30	30	ACEC	
CNc1cncc(C#N)c1	203088719	CLSRDQRRVTZKKV-UHFFFAOYSA-N	133.154	0.995	30	30	ACEC	
CCO[C@@H](C#N)[C@@H]1CCOC1	85090596	SUWKMRZQXXQNEK-SFYZADRCSA-N	155.197	0.952	30	30	ACEC	
CC(C)(C)OC(=O)[C@H](N)CCC#N	197239208	PCTIGLSQQPHTAW-SSDOTTSWSA-N	184.239	0.959	30	30	ACEC	
Cc1cnc(C(=O)O)cc1C#N	307627841	RZBRPIXQVWJYKI-UHFFFAOYSA-N	162.148	0.960	30	30	ACEC	
N#C[C@H]1CN2CC3CC2(CO1)C3	584879901	IXGMUKPAZOSPHZ-MGURRDGZSA-N	164.208	0.373	30	30	ACEC	
N#Cc1ccnc(S(=O)(=O)O)c1	95078916	ZBKKXBDCBOQMDG-UHFFFAOYSA-N	184.176	0.200	30	30	ACEC	
COC1=CC(=O)/C(=N\O)C=C1	100742453	MBYXIANHVMYORR-VURMDHGXSA-N	153.137	0.486	30	30	ACEC	
C=C(CO)CN(C)C	258009510	AYZZZPTUEAUBPY-UHFFFAOYSA-N	115.176	0.097	30	30	ACEC	
C=C[C@H](F)CO	34826115	BVGFHDJXKIXOAJ-BYPYZUCNSA-N	90.097	0.503	30	30	ACEC	
COCC1(C#N)CC(=O)C1	114741783	RZRVMUOPWGCXJL-UHFFFAOYSA-N	139.154	0.506	30	30	ACEC	
C[C@@H]1CCCOS(=O)(=O)O1	136155711	FOELWZRXJYBPET-RXMQYKEDSA-N	166.198	0.447	30	30	ACEC	
CCN(CCS)C(=N)N	5608309	AUSFZODFRAWLHT-UHFFFAOYSA-N	147.247	0.132	30	30	ACEC	
CC(=O)/C=C/NC(C)=O	39068254	KYAPNTAECVGANR-ONEGZZNKSA-N	127.143	0.225	30	30	ACEC	
COC(=O)c1cc(C#N)c(N)cc1O	39083815	UHKVUCRMIJEDJC-UHFFFAOYSA-N	192.174	0.633	30	30	ACEC	
OC1=CCC[C@H]2O[C@H]12	100515547	ILEWGFZHPNCTLP-PHDIDXHHSA-N	112.128	0.990	30	30	ACEC	
N#CC(C#N)c1cnccn1	196693319	AAMJQIORFMOARQ-UHFFFAOYSA-N	144.137	0.607	30	30	ACEC	
N#Cc1cc(C#N)c(N)cc1N	39135423	NLLAIDCVACJMDE-UHFFFAOYSA-N	158.164	0.594	30	30	ACEC	
Cc1cc2nnc(C#N)c(C)n2n1	95451	RVRXHYVKYIGYKR-UHFFFAOYSA-N	173.179	0.613	30	30	ACEC	
C[C@H]1C[C@H](C)OS(=O)(=O)O1	59160221	SNUUNBNYJHRNPG-WHFBIAKZSA-N	166.198	0.445	30	30	ACEC	
C[C@H]1OCC(=O)[C@@H]1C#N	59994414	DENHYPDGHIOITM-RFZPGFLSSA-N	125.127	0.114	30	30	ACEC	
C[C@@]12OCCC[C@H]1O2	137967583	JJVZBOXSJHPUQJ-RITPCOANSA-N	114.144	0.912	30	30	ACEC	
CC(C)(C#N)[C@@H]1COCC1=O	299805599	WOYZIUAJIQNTAF-ZCFIWIBFSA-N	153.181	0.752	30	30	ACEC	
Cc1ncc(C=NO)cn1	382741415	NOQUGHOUFGFTAF-UHFFFAOYSA-N	137.142	0.593	30	30	ACEC	
CCC[C@H]1CCS(=O)(=O)O1	34552496	NYKVBEXUNMMAOX-LURJTMIESA-N	164.226	0.905	30	30	ACEC	
O=CCC1CCS(=O)(=O)CC1	146182173	RRJWWQBFLWUZNX-UHFFFAOYSA-N	176.237	0.400	30	30	ACEC	
C[C@H]1CC(=NO)c2ncnn21	687754489	PGHGAYXWAOUAGO-BYPYZUCNSA-N	152.157	0.421	30	30	ACEC	
FCCS	81914714	YHDHJRZOWOYBLR-UHFFFAOYSA-N	80.127	0.886	30	30	ACEC	
C[C@]12OCCC[C@H]1O2	39132224	JJVZBOXSJHPUQJ-PHDIDXHHSA-N	114.144	0.912	30	30	ACEC	
C#Cc1c(C)cnn1C	259229996	KEFBVKDWUCNYAI-UHFFFAOYSA-N	120.155	0.710	30	30	ACEC	
C=CC[C@@H]1CCC(=O)N1	32302140	MTQHQPMELNYAAW-ZCFIWIBFSA-N	125.171	0.841	30	30	ACEC	
C=C[C@@H]1OCC[C@H]1CN	238852522	GKILKXYVPBASLE-BQBZGAKWSA-N	127.187	0.536	30	30	ACEC	
O=C1CCCC[C@@H]1C(=O)NO	39065155	XVBAJSWOCJXDRJ-YFKPBYRVSA-N	157.169	0.251	30	30	ACEC	
C=C[C@H]1OC(C)(C)O[C@@H]1C(=O)O	34087463	CBUWPZJLBKWKCP-RITPCOANSA-N	172.180	0.777	30	30	ACEC	
CC(C)[C@H]1CS(=O)(=O)O1	39102997	HXCJOUQMONZLDD-RXMQYKEDSA-N	150.199	0.371	30	30	ACEC	
O=CC1(F)CCOCC1	85224832	DNDPCYUIRAWFRI-UHFFFAOYSA-N	132.134	0.704	30	30	ACEC	
O=CC12C3[C@H]4C5CC([C@H]41)[C@@H]2[C@H]53	238596374	KBQQUSKGZZYAJK-YVRFUILTSA-N	146.189	0.943	30	30	ACEC	
N#Cc1c(N)ncc2c1CCNC2	725350978	YJIXGBGVHOVKGA-UHFFFAOYSA-N	174.207	0.181	30	30	ACEC	
C=C[C@]1(CC)COCCN1	2265385640	VCVWUQNFLUEUCK-QMMMGPOBSA-N	141.214	0.941	30	30	ACEC	
CC(=O)ONC(=O)c1cccnc1	5166263	OZRYBCCAKVEAGL-UHFFFAOYSA-N	180.163	0.290	30	30	ACEC	
Cc1nc(C#N)c(N)nc1Cl	1556877	NDADGNJBYZIATE-UHFFFAOYSA-N	168.587	0.892	30	30	ACEC	in-vitro
CC#C[C@]1(O)C(=O)C(C)=C1C	39049874	OTVNZANYRJNCJP-SECBINFHSA-N	150.177	0.660	30	30	ACEC	
CN(C)C(=O)CCC=O	39077738	OXQZTLTUQUOYQM-UHFFFAOYSA-N	129.159	0.054	30	30	ACEC	
ON=Cc1c(O)cc(O)cc1O	382586956	CLAXAYPJZQMUHY-UHFFFAOYSA-N	169.136	0.612	30	30	ACEC	
COC(=O)[C@@H](C)CC=O	34566614	MEHIMRNYHHEUFC-YFKPBYRVSA-N	130.143	0.385	30	30	ACEC	in-vitro
Cn1cc(CS)cn1	50539858	XJQZCVCQILGCAE-UHFFFAOYSA-N	128.200	0.850	30	30	ACEC	
CCOC(C)(C)COS(C)(=O)=O	705060081	PROPSLBLNKQUQG-UHFFFAOYSA-N	196.268	0.778	30	30	ACEC	
O=C1OCC[C@H]1S	5134261	SUWCVSZZLFOSJL-GSVOUGTGSA-N	118.157	0.232	30	30	ACEC	in-vitro
N#Cc1nccnc1S	54376556	XYCFBAXIRODYFB-UHFFFAOYSA-N	137.167	0.637	30	30	ACEC	
C#Cc1cc(C)on1	221033828	HHQOAUBZNRGZNP-UHFFFAOYSA-N	107.112	0.964	30	30	ACEC	
CNC1(C#N)CCC2(CC1)OCCO2	20378252	FBEAJHFRIVVMHY-UHFFFAOYSA-N	196.250	0.785	30	30	ACEC	
Cc1cc(/C(N)=N/O)ccc1O	37734156	FEAKIOGJIPJZCC-UHFFFAOYSA-N	166.180	0.795	30	30	ACEC	
N#C[C@H]1CN2CCCC[C@@H]2CN1	238856007	UORUBVPFBOXVPV-DTWKUNHWSA-N	165.240	0.336	30	30	ACEC	
O=CC12CCCN(C1)C2	39095808	LSHPXBXKGDGOCL-UHFFFAOYSA-N	125.171	0.281	30	30	ACEC	
C=CCCNN	60020423	HBRZQKXSEKTPEW-UHFFFAOYSA-N	86.138	0.026	30	30	ACEC	
O=CCOc1ccncc1	39051189	RLVRTSLXNUFGAM-UHFFFAOYSA-N	137.138	0.659	30	30	ACEC	
N#Cc1ccc2c(c1)N[C@@H](C(=O)O)C2	238660408	PDMXWYYWQRSYBU-SECBINFHSA-N	188.186	0.979	30	30	ACEC	
C=C[C@H]1CC1(CO)CO	34091645	ACPFNEOPZYERID-LURJTMIESA-N	128.171	0.163	30	30	ACEC	
SCC1CCNCC1	58258778	XXBKZJAODFDWKG-UHFFFAOYSA-N	131.244	0.916	30	30	ACEC	
O=C(O)C1(CS)CC1	104710396	YZHOTRIKMXKDQX-UHFFFAOYSA-N	132.184	0.781	30	30	ACEC	
CCSC(C=O)C=O	675050320	QAHSLKNHCGKCIJ-UHFFFAOYSA-N	132.184	0.506	30	30	ACEC	
C[C@@H]1CC(=NO)c2ncnn21	687754490	PGHGAYXWAOUAGO-SCSAIBSYSA-N	152.157	0.421	30	30	ACEC	
O=CC#Cc1ncc(F)cn1	39049808	NYMVGQGTGPGBKK-UHFFFAOYSA-N	150.112	0.166	30	30	ACEC	
CC#CC[C@H](C)O	39336475	IKROQHVDACEGBA-LURJTMIESA-N	98.145	0.781	30	30	ACEC	
N#Cc1cc(CCCN)ccn1	95642375	ZZPLIDWUEGTLSO-UHFFFAOYSA-N	161.208	0.845	30	30	ACEC	
CO/N=C1/C(C)=NN=C1O	3899001	PGHPJRZOOVNOKQ-UHFFFAOYSA-N	141.130	0.335	30	30	ACEC	
N#C[C@@H]1CCCCNC1	34071184	YKRBJQIVGGURGD-ZETCQYMHSA-N	124.187	0.900	30	30	ACEC	
NC(N)=Nc1nc(CS)cs1	39634007	AHNNULCXEIGUHA-UHFFFAOYSA-N	188.281	0.478	30	30	ACEC	in-vitro
CC#CC#N	5158078	WNXDCVVDPKHWMW-UHFFFAOYSA-N	65.075	0.533	30	30	ACEC	
C=CCN1CCN(N=O)CC1	39113502	RIWXAFDFBPSJAS-UHFFFAOYSA-N	155.201	0.471	30	30	ACEC	
CC(C)C(=O)N(O)CCCC(=O)O	39126147	OXUJXLNNEFKSPT-UHFFFAOYSA-N	189.211	0.725	30	30	ACEC	
Cc1c(N=O)c(O)n(C)c(=O)c1C#N	39140221	OVPDDSCDFSNLAE-UHFFFAOYSA-N	193.162	0.669	30	30	ACEC	
O=C[C@]12[C@H]3[C@@H]4C[C@@H]5[C@@H]3[C@@H]1[C@@H]5[C@@H]42	257149550	KBQQUSKGZZYAJK-KTAYFMQGSA-N	146.189	0.943	30	30	ACEC	
CC(=O)N(O)CCN1CCCCC1	34049756	WAWZZWWMSBKLOC-UHFFFAOYSA-N	186.255	0.710	30	30	ACEC	
C=CCOC[C@H](C)O	59021676	CJNXVNXBZXMHKG-LURJTMIESA-N	116.160	0.570	30	30	ACEC	
N#Cc1cc2c(O)ncnn2c1	259791815	IUTMHDDNMSWORI-UHFFFAOYSA-N	160.136	0.307	30	30	ACEC	
C=C(C)C(=O)NCN(CC)CC	5650116	IQBHTRVNLWHNBL-UHFFFAOYSA-N	170.256	0.978	30	30	ACEC	
C=CCOC(=O)NCCNC	12370886	KWUXKYITOPQQRK-UHFFFAOYSA-N	158.201	0.118	30	30	ACEC	in-vitro
CO[C@H]1C[C@@H](C=O)[C@@H](C)O1	34295531	HWTOMCWXNNJTIY-DSYKOEDSSA-N	144.170	0.583	30	30	ACEC	
COCC#C[C@H]1OC[C@@H]1C	39049614	KUCXMJJFKRRAEY-JGVFFNPUSA-N	140.182	0.671	30	30	ACEC	
C#C[C@@](C)(O)c1cc(C)no1	202076009	IRROQUKZDPLIDD-MRVPVSSYSA-N	151.165	0.824	30	30	ACEC	
C#C[C@H]1NCCS1	685954209	HHENCMLESHPGQL-YFKPBYRVSA-N	113.185	0.282	30	30	ACEC	
C=C[C@@H]1CC[C@@H](O)[C@@H](OC=O)C1	238659130	QBLCJDCNKCPHHB-HLTSFMKQSA-N	170.208	0.875	30	30	ACEC	
C[C@]1(CO)C=CC(=O)CC1	21999079	MDZHAUYWLJDPTH-QMMMGPOBSA-N	140.182	0.904	30	30	ACEC	
CCC#CC=O	5767907	VLTOSDJJTWPWLS-UHFFFAOYSA-N	82.102	0.599	30	30	ACEC	
C=CCOC[C@@H]1C[C@@H](C(C)=O)C(=O)O1	135885834	LDUCJUWVVJOBAY-IUCAKERBSA-N	198.218	0.710	30	30	ACEC	
Nc1ccc(C(=O)NO)cc1	4706543	DKGYBSPSUUVQRL-UHFFFAOYSA-N	152.153	0.388	30	30	ACEC	
N#C[C@@H]1CN2CC3CC2(CO1)C3	584879903	IXGMUKPAZOSPHZ-QJAFJHJLSA-N	164.208	0.373	30	30	ACEC	
C#C[C@@H](N)CC	6001515	MSNZFDLOGHAYJE-RXMQYKEDSA-N	83.134	0.357	30	30	ACEC	in-vitro
N#CC1=NOCC1	148177852	HQNDSVJXFUFKEL-UHFFFAOYSA-N	96.089	0.286	30	30	ACEC	
N#Cc1nc(CO)cs1	238729800	ILRWGYQFJLHKAT-UHFFFAOYSA-N	140.167	0.507	30	30	ACEC	
CCS(=O)(=O)c1ccc(C#N)cn1	110300	XJPFTPJFKAIEKU-UHFFFAOYSA-N	196.231	0.747	30	30	ACEC	
C=C[C@H](C)OC(=O)[C@@H](C)O	36447859	URWZCRABWPAGFC-NTSWFWBYSA-N	144.170	0.485	30	30	ACEC	
N#CCn1nccc1C(=O)O	70210933	GTIJFHDCNGRNEJ-UHFFFAOYSA-N	151.125	0.105	30	30	ACEC	
CS(=O)(=O)OCC[C@H]1CCCO1	96034495	ZBKAXMKMMCQJPX-SSDOTTSWSA-N	194.252	0.532	30	30	ACEC	in-vitro
CC[C@@H]1NC(=O)C(C(C)=O)=C1O	100096700	KHNYGDRXPLYIOU-YFKPBYRVSA-N	169.180	0.296	30	30	ACEC	
N#Cc1[nH]c(=S)[nH]c1N	5500160	ARWNVZNLASAGOR-UHFFFAOYSA-N	140.171	0.526	30	30	ACEC	
ON=CC1CC1	252440566	XQDANBKPALOMEF-UHFFFAOYSA-N	85.106	0.856	30	30	ACEC	
N/C(=N\O)c1ncc([N+](=O)[O-])s1	4394414	XWJZVZQXTFEADJ-UHFFFAOYSA-N	188.168	0.146	30	30	ACEC	
O=C(O)/C(=N/O)c1ccccc1	33941739	NRNOFFFWOYJUCR-VQHVLOKHSA-N	165.148	0.950	30	30	ACEC	
C=CC[C@@H](N)C(=O)OCC	13356424	LDRBRYURDQQPMN-ZCFIWIBFSA-N	143.186	0.453	30	30	ACEC	in-vitro
O=CN1C/C(=N/O)Nc2ccccc21	95923000	ZQWJTZIRXOQEFN-UHFFFAOYSA-N	191.190	0.863	30	30	ACEC	
CCOC(OCC)[C@@H](O)CC#N	36448147	DKSXFLVRPHPQLX-ZETCQYMHSA-N	173.212	0.660	30	30	ACEC	
COC(=O)[C@@]12CC[C@]1(C#N)C2	39087655	VXGQZCWJTJSPSQ-SFYZADRCSA-N	151.165	0.853	30	30	ACEC	
C=C(Cl)CON	34427342	BIQPBWPHTUELQA-UHFFFAOYSA-N	107.540	0.629	30	30	ACEC	
C[C@H]1C[C@@H](C)OS(=O)(=O)O1	59160218	SNUUNBNYJHRNPG-SYDPRGILSA-N	166.198	0.445	30	30	ACEC	
C=C[C@@H]1OC(C)(C)O[C@H]1C=O	104528322	AMXAGLAPRRVGDY-BQBZGAKWSA-N	156.181	0.891	30	30	ACEC	
CN(C)c1nn(C)cc1C#N	127149154	JAIPAAWHEWSCSX-UHFFFAOYSA-N	150.185	0.358	30	30	ACEC	
N/C(=N/O)N1Cc2ccccc2C1	52833929	GBORWTXUMRUUQC-UHFFFAOYSA-N	177.207	0.706	30	30	ACEC	
O[C@H]1CC[C@@H](S)C1	113031620	NZMQVPJAJLBKMR-CRCLSJGQSA-N	118.201	0.830	30	30	ACEC	
COC(=O)c1cncc(CC#N)c1	44368474	RBJAQSLLEUBQDY-UHFFFAOYSA-N	176.175	0.934	30	30	ACEC	
C#CC[C@@H]1CCC(=O)NC1=O	69974977	BJMLJRJZWPYOLJ-ZCFIWIBFSA-N	151.165	0.063	30	30	ACEC	
C#Cc1oc(C#C)c(O)c1O	100185065	QLLLJMHSCRQUAR-UHFFFAOYSA-N	148.117	0.653	30	30	ACEC	
N#Cc1cc(C(=O)O)co1	307450313	RKXFYNYMNNRANV-UHFFFAOYSA-N	137.094	0.849	30	30	ACEC	
CC#C[C@H](O)C1CC1	307562276	ZIMITGVICCWLSP-ZETCQYMHSA-N	110.156	0.781	30	30	ACEC	
Cc1cc(C=NO)nc(O)n1	254484847	NTWNLPJRFQXHEX-UHFFFAOYSA-N	153.141	0.299	30	30	ACEC	
N#CC[C@H]1C[C@H](N)C1	669380350	YBTQATWVNNDUDN-IZLXSQMJSA-N	110.160	0.637	30	30	ACEC	
S[C@H]1CCOC1	70962685	YBOQHGVVMRFVDJ-BYPYZUCNSA-N	104.174	0.705	30	30	ACEC	in-vitro
COC(OC)C(C)(C)C=O	84307971	CIQFEAIIACKXLQ-UHFFFAOYSA-N	146.186	0.830	30	30	ACEC	
C[C@H](CC=O)C[N+](=O)[O-]	21994280	BYOSZULJWYKCQL-RXMQYKEDSA-N	131.131	0.488	30	30	ACEC	
C[C@@H]1CCCCN1/C(N)=N\O	39081027	JRDOYXRJHWDOPL-ZCFIWIBFSA-N	157.217	0.565	30	30	ACEC	
CN[C@H]1CCC[C@@H]1C#N	54822644	IJRFANCSEQXUNT-RQJHMYQMSA-N	124.187	0.898	30	30	ACEC	in-vitro
C[C@@H]1OCC[C@@H](C=O)CO1	39061484	GBJHYDAATLPKJP-RQJHMYQMSA-N	144.170	0.584	30	30	ACEC	
CC1(C)[C@@H](C=O)[C@@]1(C)[N+](=O)[O-]	39063052	HRFHCZAJEGWHDM-IYSWYEEDSA-N	157.169	0.877	30	30	ACEC	
O=C(O)C#CCN1CCCC1	32134396	BJFBOTPLASYWPD-UHFFFAOYSA-N	153.181	0.170	30	30	ACEC	
C[C@@H]1OCC(=O)[C@H]1C#N	59994413	DENHYPDGHIOITM-WHFBIAKZSA-N	125.127	0.114	30	30	ACEC	
C=CC[C@@H]1CC(=O)NC1=O	113490808	TZUHAFZBTABDSM-RXMQYKEDSA-N	139.154	0.225	30	30	ACEC	
C#Cc1ncc(F)cc1N	209814144	UEGLFKRBEWBVTF-UHFFFAOYSA-N	136.129	0.784	30	30	ACEC	
COC(=O)C[C@H](C)C=O	36447784	MPHWBQQPAIUPAC-YFKPBYRVSA-N	130.143	0.385	30	30	ACEC	in-vitro
C#CC[C@]1(C(=O)O)CCCOC1	222279606	YCPKQHAVRDWQIN-VIFPVBQESA-N	168.192	0.891	30	30	ACEC	
CC(C)(C)OC(=O)C#CCN	39583248	KLSGPUVOLUHIQE-UHFFFAOYSA-N	155.197	0.290	30	30	ACEC	
CNc1ncc([N+](=O)[O-])cc1C#N	48935332	IXKHCFPGHWVDES-UHFFFAOYSA-N	178.151	0.903	30	30	ACEC	in-vitro
CN[C@H](C#N)C1(SC)CC1	307393127	AKGVGWGTJKKSNV-ZCFIWIBFSA-N	156.254	0.994	30	30	ACEC	
C#C[C@@H]1NCCS1	685954208	HHENCMLESHPGQL-RXMQYKEDSA-N	113.185	0.282	30	30	ACEC	
N#CC[C@@H]1COCCO1	112979785	WJIDSHHHNNNBAE-ZCFIWIBFSA-N	127.143	0.315	30	30	ACEC	
N#Cc1ccnc(CN)c1	95642407	SNQWSUCAILJFNM-UHFFFAOYSA-N	133.154	0.412	30	30	ACEC	in-vitro
CC(=O)C1=C[C@H](O)C=CC1=O	100220108	QQMDAGNMQAOHLB-ZCFIWIBFSA-N	152.149	0.002	30	30	ACEC	
CO/N=C/C1=CCCN(OC)C1	223687726	YRXZNSVPOOFLMN-RMKNXTFCSA-N	170.212	0.812	30	30	ACEC	
C[C@]12CCCN1C[C@@H](C#N)OC2	102136422	HPISPUBATLQYPK-RKDXNWHRSA-N	166.224	0.763	30	30	ACEC	in-vitro
C#CC[C@H]1CN[C@@H](C(=O)O)C1	199483498	QXUSFQCJGVVVJR-RNFRBKRXSA-N	153.181	0.072	30	30	ACEC	
CNC(=O)CCCS	95347841	IBXUUHQMQWBEMC-UHFFFAOYSA-N	133.216	0.442	30	30	ACEC	in-vitro
COc1ccc2c(c1)NC(=O)[C@H]2C=O	100057817	CLLHIWRIFVFCEA-QMMMGPOBSA-N	191.186	0.930	30	30	ACEC	
N#C[C@@H]1CCOC12CCNCC2	261265285	HEFYFHHDEMSWCA-QMMMGPOBSA-N	166.224	0.669	30	30	ACEC	
CCN(CC)C(=O)[C@@H](F)C#N	39081155	OKYJQKQWXQUUFA-LURJTMIESA-N	158.176	0.716	30	30	ACEC	
C[C@@H]1CC(=O)C=CN1	60247209	YDYIQSNDNIDHTG-RXMQYKEDSA-N	111.144	0.451	30	30	ACEC	
CC(=O)NCCC1=CC(=O)C(=O)C=C1	5160170	WALUDRYRFZLUJY-UHFFFAOYSA-N	193.202	0.147	30	30	ACEC	
C#CC[C@@H](N)C1CC1	51074726	OZGPZCGZJAKLKJ-SSDOTTSWSA-N	109.172	0.747	30	30	ACEC	
C#Cc1cc(C)nn1C	207579578	PWCIADAVCSUGOR-UHFFFAOYSA-N	120.155	0.710	30	30	ACEC	
C#Cc1nn(C)cc1C	221035858	NAWDVGJYAFIOSJ-UHFFFAOYSA-N	120.155	0.710	30	30	ACEC	
CC(=O)/C=C/n1ccnc1	39068722	RZSFZFDRRJBNIE-DUXPYHPUSA-N	136.154	0.943	30	30	ACEC	
Cc1ccn(O)c1C#N	39094872	QMMBGUWVZVLZAY-UHFFFAOYSA-N	122.127	0.906	30	30	ACEC	
C#CCCNC(=O)OC	69791998	LJPHYXIRXHSNCJ-UHFFFAOYSA-N	127.143	0.366	30	30	ACEC	in-vitro
CC(=O)C=C=NC(C)=O	39068105	VKSUIZXUJQUWOP-UHFFFAOYSA-N	125.127	0.348	30	30	ACEC	
CC(C)N1CCN([C@H](C)C#N)CC1	39114306	MVOWRIFCWYEJLH-SNVBAGLBSA-N	181.283	0.924	30	30	ACEC	
CCNC(=O)N=C1SCCN1C	387672002	MIDJYCDZEYLUAF-UHFFFAOYSA-N	187.268	0.751	30	30	ACEC	
C#Cc1c[nH]c2ncnc(N)c12	34408144	NASVPSCCMRQGPR-UHFFFAOYSA-N	158.164	0.521	30	30	ACEC	
C#Cc1cnc(N(C)C)nc1	95761580	AOJKYZXDDYILLR-UHFFFAOYSA-N	147.181	0.524	30	30	ACEC	
C#C[C@@]1(C)CCNC1	222641112	JMXNNLMNFJISIN-ZETCQYMHSA-N	109.172	0.619	30	30	ACEC	
C=CCCNC(N)=O	2580737	RKKNNNKQFHNATN-UHFFFAOYSA-N	114.148	0.231	30	30	ACEC	
C[C@H]1CCCCN1/C(N)=N\O	39081029	JRDOYXRJHWDOPL-LURJTMIESA-N	157.217	0.565	30	30	ACEC	
CN1CCC[C@@]2(CO2)C1=O	713000225	ALCDSHUUSDHQRB-SSDOTTSWSA-N	141.170	0.008	30	30	ACEC	
CN(C)/C=N/C#N	5957171	QFHAGCRNENPASY-GQCTYLIASA-N	97.121	0.057	30	30	ACEC	
C/N=C/N(C)c1cncnc1	39052358	SVEZFCLCTPPEHJ-SOFGYWHQSA-N	150.185	0.571	30	30	ACEC	
C=C[C@@H](C)NN	60020436	ZXMKECRNTYBFFP-SCSAIBSYSA-N	86.138	0.024	30	30	ACEC	
O=CC1CSC1	82828799	QVPKYEXPOSXHHU-UHFFFAOYSA-N	102.158	0.548	30	30	ACEC	
Cc1nn(/C(N)=N\O)c(C)c1F	104516874	LISHZFACQMSYQP-UHFFFAOYSA-N	172.163	0.191	30	30	ACEC	
C[C@@H]1CCCN(C)[C@H]1C=O	256001334	SHNBQOKHRLUEOZ-SFYZADRCSA-N	141.214	0.916	30	30	ACEC	
Cn1cc(Cl)c(/C=N/O)n1	77329	MLDFEGQJZBGSMQ-FARCUNLSSA-N	159.576	0.882	30	30	ACEC	
CCOC(=O)c1cnc(C#N)nc1N	39083832	WFJMAJHJVZRNER-UHFFFAOYSA-N	192.178	0.107	30	30	ACEC	
N#Cc1cc(Cl)nnc1N	75542012	MESTYUSQYTXETQ-UHFFFAOYSA-N	154.560	0.584	30	30	ACEC	
C=C[C@@H](CO)OCC	2512352	QDHSRSQZYZLBKM-LURJTMIESA-N	116.160	0.570	30	30	ACEC	
C/C=C/c1c[n+]([O-])c(N)c(C#N)n1	39114007	KPLUOLQWGQVTFT-NSCUHMNNSA-N	176.179	0.202	30	30	ACEC	
C#CC[C@H](C(C)=O)C(=O)OC	138502706	YJEMKJWWQWGHCA-SSDOTTSWSA-N	154.165	0.388	30	30	ACEC	
C=CC[C@H]1COC[C@H]1N	211967756	MJLISZGZGOYKED-NKWVEPMBSA-N	127.187	0.536	30	30	ACEC	
CCOC(=O)[C@H]1C(=O)C=C(N)C[C@H]1C	39084427	UBZBGDGIAXULFV-HZGVNTEJSA-N	197.234	0.617	30	30	ACEC	
O=C1C=CC(=C2C=CNN2)C=C1	139314896	OMEXPKSGAFZULH-UHFFFAOYSA-N	160.176	0.557	30	30	ACEC	in-vitro
Cn1cncc1C=NO	252370114	QQRRNIGCGJGYHL-UHFFFAOYSA-N	125.131	0.228	30	30	ACEC	
C/C=C\c1c[n+]([O-])c(N)c(C#N)n1	39114006	KPLUOLQWGQVTFT-IHWYPQMZSA-N	176.179	0.202	30	30	ACEC	
C/C(Cc1cc(C)[nH]n1)=N\N	143998871	OZMUAXPCVKEPBC-WEVVVXLNSA-N	152.201	0.595	30	30	ACEC	
C#Cc1cnn(C[C@H]2CCOC2)c1	585143143	XCHVJJNMJKSGNU-SNVBAGLBSA-N	176.219	0.901	30	30	ACEC	
C#Cc1ccc(C)c[n+]1[O-]	370546	QHKMSCJGDWVNQX-UHFFFAOYSA-N	133.150	0.610	30	30	ACEC	
C=CC[S@](=O)CC(=O)O	19092688	WKWMEMNYAAIKAV-SECBINFHSA-N	148.183	0.006	30	30	ACEC	
CC(=O)N[C@H](CC=O)C(F)(F)F	45820172	ODTOHBATKOLURE-RXMQYKEDSA-N	183.129	0.642	30	30	ACEC	
C1OC[C@]23[C@@H]1C[C@@H]2[C@H]1O[C@@H]13	256506381	LVMXJTDUOONYTI-YQXRAVKXSA-N	138.166	0.420	30	30	ACEC	
COC(=O)C#Cc1cc(C)no1	685953831	BPAXKTNCUCRAQH-UHFFFAOYSA-N	165.148	0.508	30	30	ACEC	
CCOC(=O)C[N+](C)(C)C	2521506	HVMSMEQCUAFJRQ-UHFFFAOYSA-N	146.210	0.256	30	30	ACEC	
CC(=O)OC[C@@H](C)C=O	38614980	NXAWYWHMPNQUJN-YFKPBYRVSA-N	130.143	0.385	30	30	ACEC	
CC[C@H](O)C#C[C@@H](O)CC	38888392	YGMADCGBQRYLND-YUMQZZPRSA-N	142.198	0.532	30	30	ACEC	
C#C[C@](C)(O)c1cc(C)no1	202076034	IRROQUKZDPLIDD-QMMMGPOBSA-N	151.165	0.824	30	30	ACEC	
CN(C)C=Nc1c(C#N)cnn1C	254488090	PVNLEIYBIWHQEQ-UHFFFAOYSA-N	177.211	0.513	30	30	ACEC	
S[C@@H]1[C@@H](S)N2CCN1CC2	39113988	PHTDWDSCSMAJQD-PHDIDXHHSA-N	176.310	0.129	30	30	ACEC	
N#CC12CCN(CC1)C2	34624042	KRWYBTQGXVMLBR-UHFFFAOYSA-N	122.171	0.606	30	30	ACEC	
C[C@H]1COC(=O)[C@]1(C)C=O	39061140	IGWQDUDQHHLNNO-CAHLUQPWSA-N	142.154	0.385	30	30	ACEC	
SC[C@H]1CCOC1	86895293	JRKNQYISGWCMNB-YFKPBYRVSA-N	118.201	0.953	30	30	ACEC	
O=CCc1cnc[nH]1	12496212	MQSRGWNVEZRLDK-UHFFFAOYSA-N	110.116	0.151	30	30	ACEC	endogenous,in-man
C=CCN1CCNC1=O	5157763	RUBNMZVDNLQUKS-UHFFFAOYSA-N	126.159	0.198	30	30	ACEC	
C=C1CC(N(C)C)=C(O)C1=O	100375384	RSSKIVGIDBXOIX-UHFFFAOYSA-N	153.181	0.847	30	30	ACEC	
N#Cc1nc(Cl)cc(N)c1N	88611567	SGEKXJLVCMTVFD-UHFFFAOYSA-N	168.587	0.771	30	30	ACEC	
C=CCOC[C@@H](CO)OCC=C	5157821	BWDHJINUKACSDS-SECBINFHSA-N	172.224	0.753	30	30	ACEC	
C=C(C)[C@@H](O)CC(C)=O	39068347	LKGOBWHJXOZFIA-ZETCQYMHSA-N	128.171	0.903	30	30	ACEC	
CN1CCC[C@@H](/C(N)=N/O)C1	70663353	ASTGCFFFALEDKG-ZCFIWIBFSA-N	157.217	0.075	30	30	ACEC	in-vitro
CCOC1=CC(=O)C=CC1=O	85876405	DFHHICWDTCBHEX-UHFFFAOYSA-N	152.149	0.615	30	30	ACEC	
C=C1[C@H](C(=O)O)[C@H]1C(=O)OC	145652541	PQMHRWNQDAOZRQ-WHFBIAKZSA-N	156.137	0.046	30	30	ACEC	
C=CCCNO	34327545	JOAYDQHWXUTFJA-UHFFFAOYSA-N	87.122	0.541	30	30	ACEC	
NC(=O)N1CC[C@H](S)C1	39064543	LOHFTLLGWCUFDL-BYPYZUCNSA-N	146.215	0.069	30	30	ACEC	
COC(=O)c1ccoc1C#N	39087631	MTVADWIXXBFYDX-UHFFFAOYSA-N	151.121	0.938	30	30	ACEC	
CO[C@@H]1C=CC(=O)C1	39119349	FXNNWSRLQNFYQI-ZCFIWIBFSA-N	112.128	0.530	30	30	ACEC	
N#Cc1ccc(C2(O)COC2)cc1	107271629	SGJZNOLCINGTBN-UHFFFAOYSA-N	175.187	0.776	30	30	ACEC	
O=C[C@]12[C@H]3[C@@H]4C[C@H]5[C@H]([C@H]1[C@H]53)[C@@H]42	257149551	KBQQUSKGZZYAJK-PXSXLMSVSA-N	146.189	0.943	30	30	ACEC	
CO[C@H]1C=C(Cl)C(=O)CO1	39125796	CYVIFAFYGPGNAB-ZCFIWIBFSA-N	162.572	0.681	30	30	ACEC	
C=CCOCCOCCOCCN	220765199	OQHOHQNFUWHTQD-UHFFFAOYSA-N	189.255	0.181	30	30	ACEC	
ON=Cc1cncnc1	382633845	JIHALWYYWJPEIV-UHFFFAOYSA-N	123.115	0.285	30	30	ACEC	
CCn1nc(C)cc1/C(N)=N/O	4394437	RKKQDGPKULRZPD-UHFFFAOYSA-N	168.200	0.306	30	30	ACEC	
CCOC(OCC)[C@H](O)CC#N	36448146	DKSXFLVRPHPQLX-SSDOTTSWSA-N	173.212	0.660	30	30	ACEC	
N/C(Cc1ccc(O)c(O)c1)=N\O	21302625	FYNZTLIVLZYLIG-UHFFFAOYSA-N	182.179	0.387	30	30	ACEC	
N#Cc1ccc([C@H](N)CO)cc1	72197246	QTSZAQXPEBIDFE-SECBINFHSA-N	162.192	0.550	30	30	ACEC	
C#C[C@H](N)CC	1605836	MSNZFDLOGHAYJE-YFKPBYRVSA-N	83.134	0.357	30	30	ACEC	in-vitro
N#C[C@H]1C[C@@H]1CO	34768853	YRFBEHLXLHSHMV-RFZPGFLSSA-N	97.117	0.138	30	30	ACEC	
CC(=O)OC[C@H]1C[C@H]1C=O	36437602	NETVGNKAFWGXPK-NKWVEPMBSA-N	142.154	0.385	30	30	ACEC	
CC1(C)C(C#N)=[N+]([O-])C(C)(C)N1[O]	100079561	AOVRNHYDLIFVKJ-UHFFFAOYSA-N	182.203	0.637	30	30	ACEC	
C=C1C[C@H]1C[C@@H](N)C(=O)OC	39135461	XMLUKVQIPXPEIX-NKWVEPMBSA-N	155.197	0.453	30	30	ACEC	
C[C@@H](C#N)N[C@@H](C)C#N	31350682	DABJAQQQVTVZMF-WDSKDSINSA-N	123.159	0.400	30	30	ACEC	in-vitro
C=CCCN1CCN(CCN)CC1	39114455	OESFKJXCZVXATN-UHFFFAOYSA-N	183.299	0.139	30	30	ACEC	
C=CC[C@H]1OC(=O)[C@@H](C)OC1=O	39135188	MEJWTGVMNYEBMC-PHDIDXHHSA-N	170.164	0.420	30	30	ACEC	
C=C1CN2CCC[C@]2(CO)C1	238693146	IKSFAPINKBLLEN-SECBINFHSA-N	153.225	0.773	30	30	ACEC	
C#Cc1cc(C(=O)OC)nn1C	39058441	UPMVPVFHKVLIBS-UHFFFAOYSA-N	164.164	0.188	30	30	ACEC	
C/C=N/OC(=O)CC(C)=O	39069229	RWYOIBGRBIFAFZ-XVNBXDOJSA-N	143.142	0.514	30	30	ACEC	
C#Cc1ccc(N)nc1N	72231315	AAJLWBCLZSGCPA-UHFFFAOYSA-N	133.154	0.227	30	30	ACEC	
CS(C)(=O)=NCC#N	238852479	GGHJDJKPYQBPMP-UHFFFAOYSA-N	132.188	0.238	30	30	ACEC	in-vitro
COC(=O)[C@H](C#N)n1cccn1	39058453	COMLGZYDICPQFH-LURJTMIESA-N	165.152	0.121	30	30	ACEC	
C=C[C@@H](N)COC	83946446	MYBIZBWJJKFVQW-RXMQYKEDSA-N	101.149	0.146	30	30	ACEC	in-vitro
CC1(C)[C@@H](C#N)[C@]1(C#N)C(=O)O	238198556	YUNPYIYNBOJIBT-SVGQVSJJSA-N	164.164	0.761	30	30	ACEC	
CC(=O)[C@@H]1C[C@@H](C=O)[C@]1(C)CO	306955661	BCRCYYDAZZBPGG-CIUDSAMLSA-N	170.208	0.409	30	30	ACEC	
O=C1C=CC=CC1=C1C=CNN1	2265347508	SUWASPSYOCZZQV-UHFFFAOYSA-N	160.176	0.557	30	30	ACEC	
[N-]=[N+]=NCCOCCOCC=O	202024901	OJEKEINAGFAPKG-UHFFFAOYSA-N	173.172	0.529	30	30	ACEC	
CC(=O)C#CN1CCCC1	33834936	IBZQXZXFLISRDE-UHFFFAOYSA-N	137.182	0.632	30	30	ACEC	
C[C@H]1CN(C)CCN1C[C@@H]1CO1	39113753	QJDIOCZPTGRLIX-DTWKUNHWSA-N	170.256	0.021	30	30	ACEC	
C#CC(=O)NC(=O)c1ccccc1	39136820	FDCWYEOQVGYHGX-UHFFFAOYSA-N	173.171	0.576	30	30	ACEC	
C=CC(F)(F)C(=O)O	60310468	ZUOBHRXEMDNEGE-UHFFFAOYSA-N	122.070	0.892	30	30	ACEC	
COC(=O)c1nonc1N=[N+]=[N-]	238367479	YJZCVACUEMJONL-UHFFFAOYSA-N	169.100	0.798	30	30	ACEC	
C#C[C@H](C)N(C)C(C)=O	39073885	JEFRWOPVVZJUDI-LURJTMIESA-N	125.171	0.486	30	30	ACEC	
C#CCC1(O)CCC1	85210696	SGEZRFWQVYNBRJ-UHFFFAOYSA-N	110.156	0.925	30	30	ACEC	in-vitro
C#CC(C)(C)N1CNC(=S)NC1	20412971	QFSFROYRFHLKEM-UHFFFAOYSA-N	183.280	0.093	30	30	ACEC	
C#C[C@]1(OC(N)=O)CCCC[C@@H]1O	39094506	MNQJMGOUKMSDLW-CBAPKCEASA-N	183.207	0.389	30	30	ACEC	
N#Cc1c[nH]c([N+](=O)[O-])n1	39132806	DHPPCPYDJCEMGF-UHFFFAOYSA-N	138.086	0.190	30	30	ACEC	
CO[C@H](C#N)C1CC1	85091181	FMUXDASZJKJXSD-ZCFIWIBFSA-N	111.144	0.935	30	30	ACEC	
CC(=O)C1=C(O)CC[C@H](O)C1=O	100222567	OKFCFXCNUQPTPF-LURJTMIESA-N	170.164	0.111	30	30	ACEC	
CCc1cnc(N)c(C#N)n1	104582976	JYJVEJWJWWQFBK-UHFFFAOYSA-N	148.169	0.493	30	30	ACEC	
C[C@H](CC#N)ON	14986318	VUIHTBYGRDVRDE-SCSAIBSYSA-N	100.121	0.179	30	30	ACEC	
C[C@@H](N)c1ccc(C#N)nc1	82408864	ZGGVGCJVSCMOAS-ZCFIWIBFSA-N	147.181	0.973	30	30	ACEC	
CS/C(N)=C/C(C)=O	100101442	LTQUAJUKSJDWEF-HWKANZROSA-N	131.200	0.739	30	30	ACEC	
C=CCN=[S@](C)(N)=O	404569788	FRBYSNYAUMHLHE-QMMMGPOBSA-N	134.204	0.144	30	30	ACEC	
C=C[C@@H]1CC1(CO)CO	34091644	ACPFNEOPZYERID-ZCFIWIBFSA-N	128.171	0.163	30	30	ACEC	
CC1=C(C#CCO)CCC1=O	39049896	ROEFDIJQERSZGS-UHFFFAOYSA-N	150.177	0.662	30	30	ACEC	
C[C@@H](S)C(=O)N1CCN(C)CC1	39115296	DAKBYHKEUCMJTA-SSDOTTSWSA-N	188.296	0.079	30	30	ACEC	
COC(=O)[C@]12CC[C@]1(C#N)C2	100238165	VXGQZCWJTJSPSQ-HTQZYQBOSA-N	151.165	0.853	30	30	ACEC	
COC(=O)c1cc(C#N)nn1C	39058464	OVXHGMMTZKIPQR-UHFFFAOYSA-N	165.152	0.078	30	30	ACEC	
C=C(C(C)=O)[N+](=O)[O-]	39067351	GMWLYXLYSBPDDE-UHFFFAOYSA-N	115.088	0.366	30	30	ACEC	
CN/C=C(\O)C(C)=O	199485125	IKQUOZRLFBKZDC-HYXAFXHYSA-N	115.132	0.194	30	30	ACEC	
N#CC[C@@H](O)CN=[N+]=[N-]	35874349	HBRGVTLYZNPAFJ-SCSAIBSYSA-N	126.119	0.571	30	30	ACEC	
C#Cc1cccc(NN)c1	72233011	KTIVGMFMMSMHHF-UHFFFAOYSA-N	132.166	0.954	30	30	ACEC	
C#CCC[C@@H](O)CCN	130359757	PSIQTFJMRYGGKN-SSDOTTSWSA-N	127.187	0.110	30	30	ACEC	in-vitro
CN(C)Cc1ccc(/C(N)=N/O)cc1	19488864	SBLSEVFRCBMSFH-UHFFFAOYSA-N	193.250	0.843	30	30	ACEC	in-vitro
C=CCNC(C)(C)C(=O)OC	39057979	ODOKDDNUZQBRMW-UHFFFAOYSA-N	157.213	0.714	30	30	ACEC	
C#CC[C@@H](OC)C(=O)OCC	22004583	JCYNMUQAMQTJCX-SSDOTTSWSA-N	156.181	0.588	30	30	ACEC	
Cn1cnc(CCC=O)c1	39078404	HSAMMWWFLGTOES-UHFFFAOYSA-N	138.170	0.552	30	30	ACEC	
C=CCNC(=O)Cc1c[nH]cn1	39132878	VDLGNMMZAABPMZ-UHFFFAOYSA-N	165.196	0.254	30	30	ACEC	
C=C[C@H](C)NN	60020434	ZXMKECRNTYBFFP-BYPYZUCNSA-N	86.138	0.024	30	30	ACEC	
N/C(=N/O)[C@H]1CCCOC1	82580475	KQIFZSQQUGJNSQ-YFKPBYRVSA-N	144.174	0.159	30	30	ACEC	
C#C[C@@H](COC)NC(C)C	307729362	FWQXBAVAAVABRP-QMMMGPOBSA-N	141.214	0.633	30	30	ACEC	
CCN1C[C@@H](CS)OC1=O	575577109	FDJIGRKVAQNCSP-YFKPBYRVSA-N	161.226	0.757	30	30	ACEC	
COC(=O)[C@@H]1C(=O)C=CC[C@@H]1C	34593082	BNNKWFSVSSMACL-XPUUQOCRSA-N	168.192	0.941	30	30	ACEC	
CCOC(=O)[C@@H](C#N)[C@H](C)C#N	62718210	QQUMBAZXHHCNOC-RQJHMYQMSA-N	166.180	0.849	30	30	ACEC	in-vitro
COC(=O)c1coc(C(N)=NO)c1	642882400	VXEQQYGCMQEBIC-UHFFFAOYSA-N	184.151	0.161	30	30	ACEC	
CC(C)[C@@H]1OC[C@H](C=O)O1	39061360	VDVRZDYSRDHRPQ-NKWVEPMBSA-N	144.170	0.583	30	30	ACEC	
N#Cc1cccc([C@H](O)CN)c1	39136163	ZHNZFASIUKYYDA-SECBINFHSA-N	162.192	0.550	30	30	ACEC	in-vitro
Nc1ccc(CCC(=O)NO)cc1	98209898	DZCXVFOPYDIUJZ-UHFFFAOYSA-N	180.207	0.707	30	30	ACEC	in-vitro
C#C[C@@]1(OC)CCOC1	585669969	HJDVDCVHROWSEH-SSDOTTSWSA-N	126.155	0.425	30	30	ACEC	
C=C1C[C@@H](C)CNC1=O	39095773	FXXAMTSVUDYLTB-RXMQYKEDSA-N	125.171	0.699	30	30	ACEC	
N#Cc1c(N)cc(O)nc1Cl	115333968	PRKDALRXFCEHOV-UHFFFAOYSA-N	169.571	0.894	30	30	ACEC	
C#C[C@]1(OC)CCOC1	585669970	HJDVDCVHROWSEH-ZETCQYMHSA-N	126.155	0.425	30	30	ACEC	
C=C(CC(=O)OC)OC(C)=O	5437738	RSUXDGSAMUJZNI-UHFFFAOYSA-N	158.153	0.626	30	30	ACEC	
C#C[C@@H]1CCC(=O)N1C(C)=O	39048790	GVBCEUACPSPGHT-SSDOTTSWSA-N	151.165	0.157	30	30	ACEC	
CO[C@H]1C=CC(=O)CO1	39369439	AFMDMDCKEUYPDG-ZCFIWIBFSA-N	128.127	0.114	30	30	ACEC	
CCOC(=O)c1cc(C#N)n(C)n1	72190361	XSOMQQKJUHOLEY-UHFFFAOYSA-N	179.179	0.468	30	30	ACEC	
N#Cc1cc(CO)c(O)cc1CO	91692980	PLQIYJPAUVNINJ-UHFFFAOYSA-N	179.175	0.248	30	30	ACEC	
CN1[C@H]2CC[C@H]1CC(O)(S)C2	100453538	YNGROMHXSREKEU-BQBZGAKWSA-N	173.281	0.861	30	30	ACEC	
CS(=O)(=O)OCCCN=[N+]=[N-]	34559924	MNOUVZLUZFOHAJ-UHFFFAOYSA-N	179.201	0.663	30	30	ACEC	
N/C(CSc1ccccn1)=N\O	8552692	VYKVUQVTGPRROR-UHFFFAOYSA-N	183.236	0.920	30	30	ACEC	
CNC1=CC(=N)C(C)=CC1=O	59921080	JWMKBFSJQKPEDL-UHFFFAOYSA-N	150.181	0.638	30	30	ACEC	
C#CCn1ccc(CNCC)n1	70631952	JWWSHPSUWQCBIO-UHFFFAOYSA-N	163.224	0.626	30	30	ACEC	in-vitro
C=C[C@](O)(C(=O)O)C(F)(F)F	140403582	DBYHTMVEZYOEKF-BYPYZUCNSA-N	170.086	0.550	30	30	ACEC	
C=C1CN(C(C)C)C(=O)CN1	200070610	AFKUUFVBRMETOW-UHFFFAOYSA-N	154.213	0.340	30	30	ACEC	
O=C1C=CO[C@]12CCOC2	675050699	IPVWSDYFTYKLQA-ZETCQYMHSA-N	140.138	0.259	30	30	ACEC	
C#CCC[C@@H]1CO1	6744551	DLZKNEXLEIFZJI-ZCFIWIBFSA-N	96.129	0.799	30	30	ACEC	in-vitro
C[C@@H]1OCC[C@H](C=O)CO1	39061481	GBJHYDAATLPKJP-RNFRBKRXSA-N	144.170	0.584	30	30	ACEC	
C=C(Cn1ccnc1)C(=O)O	69907282	LVGCMSHXFMYULB-UHFFFAOYSA-N	152.153	0.524	30	30	ACEC	
C#C[C@@]1(O)CCC[C@H](N)C1	87652305	JTNKCPPDRFMMPB-JGVFFNPUSA-N	139.198	0.252	30	30	ACEC	in-vitro
C#CC(C)(C)NS(=O)(=O)C1CC1	70910876	ALEOIRGCFKDHMP-UHFFFAOYSA-N	187.264	0.480	30	30	ACEC	
CC(C)(C#N)[C@H]1COCC1=O	299805598	WOYZIUAJIQNTAF-LURJTMIESA-N	153.181	0.752	30	30	ACEC	
C=CCN(CC=C)C(N)=S	39124516	OQOJZERHCKMEFE-UHFFFAOYSA-N	156.254	0.904	30	30	ACEC	
C=C(C)C(=O)N1CCN(C)CC1	82255280	UYWLALLBUXELFT-UHFFFAOYSA-N	168.240	0.337	30	30	ACEC	
COC(=O)c1cc(C)c(C#N)[nH]1	261232014	UAEXORPDYJLBCR-UHFFFAOYSA-N	164.164	0.981	30	30	ACEC	
C=CCC[C@@H](O)CO	16052043	WGTGQGJDNAGBCC-ZCFIWIBFSA-N	116.160	0.306	30	30	ACEC	
Cn1nc(C(=O)NO)c2ccccc21	231902068	FQGWUXXESWVJTN-UHFFFAOYSA-N	191.190	0.692	30	30	ACEC	
C#C[C@@]1(O)CCC[C@@H](N)C1	87652307	JTNKCPPDRFMMPB-HTQZYQBOSA-N	139.198	0.252	30	30	ACEC	in-vitro
CN1CC[C@H](S)C1=N	100182023	FLXPJIIXCQDNHZ-BYPYZUCNSA-N	130.216	0.598	30	30	ACEC	
C#CC12C3C4C1C1C2C3C41C(=O)OC	757565900	CKNWZMAUUHXGMY-UHFFFAOYSA-N	186.210	0.531	30	30	ACEC	
CN(O)C(=O)c1ccccn1	5138539	BXCJESDMEMOKBB-UHFFFAOYSA-N	152.153	0.543	30	30	ACEC	
COC(=O)[C@@H]1[C@H](C#N)C1(C)C	39087787	PPJGWWAFMKFKMB-WDSKDSINSA-N	153.181	0.955	30	30	ACEC	
C=C(C)C[C@@H](N)CO	44463815	KQHRVUHDVSRZHO-ZCFIWIBFSA-N	115.176	0.272	30	30	ACEC	
SC[C@H]1CCCN1	84303483	LKQWWEHOLGUDAQ-RXMQYKEDSA-N	117.217	0.668	30	30	ACEC	
CON=CC1C(=O)CCCC1=O	382270594	IVCRHSNQGPSVBX-UHFFFAOYSA-N	169.180	0.557	30	30	ACEC	
COC1=C(C)C(=O)C=CC1=O	85637683	BVXDGJNEZSLRCV-UHFFFAOYSA-N	152.149	0.615	30	30	ACEC	
N#Cc1cnc(N)o1	260652477	UZXADFZKJKYCGF-UHFFFAOYSA-N	109.088	0.128	30	30	ACEC	
C#CCOC[C@H]1CCCN1	51816370	QZJDIGMCWHNAKJ-MRVPVSSYSA-N	139.198	0.388	30	30	ACEC	
N#CCC(=N)N1CCOCC1	104729869	BDXZMVISPNPPSP-UHFFFAOYSA-N	153.185	0.210	30	30	ACEC	
C#C[C@H]1S[C@@H]1C#C	5112430	ZEODDVBXGCQFTC-PHDIDXHHSA-N	108.165	0.737	30	30	ACEC	
COc1c(C)ncc(CO)c1C=NO	308469358	OMTYOHICHRMINQ-UHFFFAOYSA-N	196.206	0.699	30	30	ACEC	
CCC1(CC)C(=O)NC=C(CO)C1=O	5461001	LRBLMOZKEZGJGQ-UHFFFAOYSA-N	197.234	0.368	30	30	ACEC	in-vitro
Cc1c([N+](=O)[O-])c(C/C=N/O)nn1C	15923414	PHWBRZCEXLJVMI-XBXARRHUSA-N	198.182	0.639	30	30	ACEC	
CC#CCOC	32216167	USIWFRXFQFZXGK-UHFFFAOYSA-N	84.118	0.656	30	30	ACEC	
C=CC(=O)CC(=O)OCC	39243814	IEZWUJDDYLWKEP-UHFFFAOYSA-N	142.154	0.695	30	30	ACEC	
C#CC1(O)CC1	113184701	QPACLFFIDGQFRT-UHFFFAOYSA-N	82.102	0.145	30	30	ACEC	
C=C(C)C(=O)OCC[C@H](C)O	33605762	VHNJXLWRTQNIPD-ZETCQYMHSA-N	158.197	0.877	30	30	ACEC	
O/N=C(/O)CO[C@H]1CCCCO1	95751950	DTIQNKAOWHVKBQ-ZETCQYMHSA-N	175.184	0.875	30	30	ACEC	
COc1cc(CN)cc(C#N)n1	95766960	ZWZNXZFLPDOAIA-UHFFFAOYSA-N	163.180	0.421	30	30	ACEC	
O=C(O)/C(=N\O)c1ccccn1	147829112	XEUZNFOODWAMRO-TWGQIWQCSA-N	166.136	0.345	30	30	ACEC	
C[C@H]1C[C@@H](O)/C=C/C(=O)/C=C\C(=O)O1	306339613	JWBPDRMVPZPOHO-NFAXNRKUSA-N	196.202	0.364	30	30	ACEC	
O=C(O)C#CC1CCC(=O)CC1	713788372	ALOIRVHDCIRGRP-UHFFFAOYSA-N	166.176	0.834	30	30	ACEC	
CC(=O)CC#CO	5159449	QGBGTWZGIQMZIY-UHFFFAOYSA-N	98.101	0.299	30	30	ACEC	
CNc1ncc(C#N)c(C)n1	39053563	SYDTUHPPCZVHJI-UHFFFAOYSA-N	148.169	0.698	30	30	ACEC	
N#C[C@@]12OCC[C@@H]1C2(F)F	407985899	QXEUFJZNHZTJPU-CRCLSJGQSA-N	145.108	0.934	30	30	ACEC	
CC(=O)CC[C@@H](O)CC#N	39069132	UGTRREZKHXNQCP-SSDOTTSWSA-N	141.170	0.630	30	30	ACEC	
Cc1cc(C#N)nc(-n2ccnc2)n1	40435065	PMEVTUMKXSSDDH-UHFFFAOYSA-N	185.190	0.842	30	30	ACEC	
N#C[C@@H](C(N)=O)C1CCCC1	96327796	YJDWVQJYFDAYSI-SSDOTTSWSA-N	152.197	0.802	30	30	ACEC	
C[C@@H](O)C#CC(C)(C)[C@@H](C)O	17555679	KXNQCOMPVJNIQX-HTQZYQBOSA-N	156.225	0.778	30	30	ACEC	
C=CCCOC(=O)[C@H](C)N	39072793	KWVQWRBATWAAJL-LURJTMIESA-N	143.186	0.453	30	30	ACEC	
C=C(C)C#CC1=C[C@H](O)[C@H]2O[C@H]2C1=O	96347053	PQAVKHOYIGJVBH-GDPRMGEGSA-N	190.198	0.203	30	30	ACEC	
N#C[C@@H]1CCCCN1O	104831394	RPPJLQGTSXPSOR-LURJTMIESA-N	126.159	0.754	30	30	ACEC	
C#C[C@](O)(C(=O)OCC)C(F)(F)F	211870750	HKHMSMCSWWZIPK-LURJTMIESA-N	196.124	0.476	30	30	ACEC	
C#CCN(C)[S@@](C)(=N)=O	404863454	YCYYFKDSXLNZSC-SECBINFHSA-N	146.215	0.143	30	30	ACEC	
C=C[C@@H]1OC(C)(C)O[C@H]1C(=O)O	34087462	CBUWPZJLBKWKCP-NTSWFWBYSA-N	172.180	0.777	30	30	ACEC	
C[C@@H](C#N)[C@@H](C)O	39390859	ISMAITBIVCNVDT-CRCLSJGQSA-N	99.133	0.527	30	30	ACEC	
O=CCNC(=O)Nc1ccc(O)cc1	238720117	GUBJYGUESZEGIQ-UHFFFAOYSA-N	194.190	0.713	30	30	ACEC	
C[C@@H](N)CCS	59300692	KCPUMYOVLREZFJ-SCSAIBSYSA-N	105.206	0.654	30	30	ACEC	
Cc1ccc(S(=O)(=O)ON)cc1	95616517	OAIJQSLFIIMPOI-UHFFFAOYSA-N	187.220	0.574	30	30	ACEC	
C[C@H](CS)N(C)C	137920338	ARGOSVDPSCPNGS-RXMQYKEDSA-N	119.233	0.866	30	30	ACEC	in-vitro
C[C@@H]1CN(C)CCN1C[C@H]1CO1	255996887	QJDIOCZPTGRLIX-BDAKNGLRSA-N	170.256	0.021	30	30	ACEC	
N#Cc1nccnc1SCCO	3138469	LEYAHQLTIFIKTR-UHFFFAOYSA-N	181.220	0.433	30	30	ACEC	
C=CC[S@@](=O)CC(=O)O	19092690	WKWMEMNYAAIKAV-VIFPVBQESA-N	148.183	0.006	30	30	ACEC	
C=CCNCCOC	20033646	VMKXOTJJMSFGPO-UHFFFAOYSA-N	115.176	0.408	30	30	ACEC	in-vitro
C=CCN[C@@H](C)COC	49799873	VTEULDVMYKUXRC-ZETCQYMHSA-N	129.203	0.797	30	30	ACEC	
CCN1C[C@H](C#N)CC1=O	70051497	FBBKFWRDUVAESH-LURJTMIESA-N	138.170	0.378	30	30	ACEC	
C=C(CO)CF	199531984	PEAQVQKANADWAV-UHFFFAOYSA-N	90.097	0.504	30	30	ACEC	
C=C[C@@H]1OCCC[C@H]1N	238854925	PNTQMYFDQAIZFP-RQJHMYQMSA-N	127.187	0.679	30	30	ACEC	
C=C[C@H]1C[C@H](N)CCO1	958719663	VJBMPVPFRKUUFP-RQJHMYQMSA-N	127.187	0.679	30	30	ACEC	
C=C[C@@](C)(O)CC(=O)O	75523601	JZWQNRBDWROLMD-ZCFIWIBFSA-N	130.143	0.398	30	30	ACEC	in-vitro
CC(C)=N/N=C1\NC(=O)[C@@H](C)S1	13658819	GERBDSYNZUNKSH-RXMQYKEDSA-N	185.252	0.990	30	30	ACEC	
C#CCOC[C@@H]1COC(C)(C)O1	5425696	YIHVCVPUPCJWLF-MRVPVSSYSA-N	170.208	0.788	30	30	ACEC	
C[C@H](S)C(=O)N1CCN(C)CC1	39115295	DAKBYHKEUCMJTA-ZETCQYMHSA-N	188.296	0.079	30	30	ACEC	
CCOC(=O)[C@@]1(C#N)CCNC1	306616258	QAUMPVFWTOKLKK-MRVPVSSYSA-N	168.196	0.053	30	30	ACEC	
C=CC[C@H]1CCC(=O)NC1=O	1612018	ZKWJADOQOFDEIW-LURJTMIESA-N	153.181	0.615	30	30	ACEC	
CC(=O)Nc1nc(N)cc(C)c1C#N	39126515	ZKXNHPUREJEUMG-UHFFFAOYSA-N	190.206	0.802	30	30	ACEC	
CC(C)CO[C@H](C)/C(N)=N/O	43516585	LKXIORWBCSAMKS-ZCFIWIBFSA-N	160.217	0.794	30	30	ACEC	in-vitro
CS(=O)(=O)OC1CC(C#N)C1	144168281	DZOGRBQOXFVBEU-UHFFFAOYSA-N	175.209	0.265	30	30	ACEC	
C#CC[C@@H]1CN[C@@H](C(=O)O)C1	199483510	QXUSFQCJGVVVJR-NKWVEPMBSA-N	153.181	0.072	30	30	ACEC	
CN1CCN(C)[C@@H](CC#N)C1	101723411	RCNVUOMIKSCKCH-QMMMGPOBSA-N	153.229	0.146	30	30	ACEC	in-vitro
C=CC[C@]1(C(=O)O)CCC(=O)N1	104392929	ZUNSNBSFIACQTI-MRVPVSSYSA-N	169.180	0.296	30	30	ACEC	
C[C@@H]1C[C@@](C#N)(C2CC2)C(=O)N1	584633835	OFLIZMHGJUWIHY-HZGVNTEJSA-N	164.208	0.815	30	30	ACEC	
CN(C)CCC#CC(=O)O	34462895	FBHKZXMWDYVQIM-UHFFFAOYSA-N	141.170	0.026	30	30	ACEC	in-vitro
COC(=O)[C@@H]1C[C@@H](O)C[C@@H]1C#N	104457912	ALWJXCPMGIIPHT-DSYKOEDSSA-N	169.180	0.070	30	30	ACEC	
C#Cc1nccn1C	20446281	BDHWWGOWOGACLG-UHFFFAOYSA-N	106.128	0.401	30	30	ACEC	in-vitro
N#C[C@]1(C(=O)O)CCOC1	85893757	KUSZTRYSTGOQIU-ZCFIWIBFSA-N	141.126	0.001	30	30	ACEC	
C[C@@H]1CC[C@H](O)[C@@H](C=O)C1	238804236	BJIUPFFSEJUVOO-PRJMDXOYSA-N	142.198	0.982	30	30	ACEC	
C#CC[C@@H](C)NC	39642460	URJXDWOPIDOYLR-ZCFIWIBFSA-N	97.161	0.618	30	30	ACEC	
C#CCCN1CCC[C@](CO)(OC)C1	401820784	BFODQVHJLLUNGV-NSHDSACASA-N	197.278	0.483	30	30	ACEC	
COC(=O)[C@H]1C(=O)C=CC[C@@H]1C	34593080	BNNKWFSVSSMACL-POYBYMJQSA-N	168.192	0.941	30	30	ACEC	
C=C1C(=O)C[C@@H]1C(=O)OC	39087237	MKYFKGBSOHKNPV-YFKPBYRVSA-N	140.138	0.305	30	30	ACEC	
C=CC[C@H]1OCCC1=O	136654224	DPMBZFWUEMTXKU-SSDOTTSWSA-N	126.155	0.921	30	30	ACEC	
C#CCOCCOCCN=[N+]=[N-]	200190102	XTBYPZVBKUZTMK-UHFFFAOYSA-N	169.184	0.963	30	30	ACEC	
C=C1COC2(OCCCO2)OC1	5157422	OGWFRFMHFVZWTI-UHFFFAOYSA-N	172.180	0.638	30	30	ACEC	
C#C[C@H]1CCCO1	34115100	DPVDWZKEDJNHKJ-LURJTMIESA-N	96.129	0.799	30	30	ACEC	in-vitro
C=C[C@@H]1OCC[C@H]1C(=O)O	238851062	DVVWRMUXPXCIBJ-RITPCOANSA-N	142.154	0.662	30	30	ACEC	
CCOC=NC#N	252538287	MWIGGUZSIJZLJM-UHFFFAOYSA-N	98.105	0.532	30	30	ACEC	
C=C1CN=N[C@]1(C)C(=O)OC	1070084391	XMJCYFWZTZCJGR-ZETCQYMHSA-N	154.169	0.940	30	30	ACEC	
N#Cc1cnc(O)cn1	34380560	FBBKFQQRDQALLM-UHFFFAOYSA-N	121.099	0.054	30	30	ACEC	
CC(C)CO[C@@H](C)/C(N)=N/O	43516584	LKXIORWBCSAMKS-LURJTMIESA-N	160.217	0.794	30	30	ACEC	in-vitro
C=CCCOCCO	79129098	OMPLKIMQQZQBRB-UHFFFAOYSA-N	116.160	0.571	30	30	ACEC	
C#C[C@H](C)N1CCOCC1	307649503	IPPZQTPGJZCMMK-QMMMGPOBSA-N	139.198	0.340	30	30	ACEC	
N#CCN(CC#N)N=O	5178405	KQKDJPIPZMNIDQ-UHFFFAOYSA-N	124.103	0.017	30	30	ACEC	
CNC[C@@H](O)c1ccc(C#N)cc1	37871892	LUTPPDMTYYWSEG-SNVBAGLBSA-N	176.219	0.811	30	30	ACEC	
CS(=O)(=O)OCc1ccccn1	114223481	NGPONWYYFOFPIC-UHFFFAOYSA-N	187.220	0.558	30	30	ACEC	in-vitro
N#C[C@]1(C2CC2)CCNC1	260888305	OXFUSUGDCDKUFQ-MRVPVSSYSA-N	136.198	0.900	30	30	ACEC	
C=C[C@H](O)C1CC1	39283829	VPBHQZFFRSKYPB-LURJTMIESA-N	98.145	0.943	30	30	ACEC	
Cc1ccc[n+](CC(=O)O)c1C	38637551	GXHXILXUVIOAQJ-UHFFFAOYSA-O	166.200	0.676	30	30	ACEC	
N#Cc1coc(CO)c1	75520489	PPPPJFDWESULFP-UHFFFAOYSA-N	123.111	0.644	30	30	ACEC	
C=C1CCCN(C)C1=O	12505373	NNYWTYAXHYQBND-UHFFFAOYSA-N	125.171	0.795	30	30	ACEC	in-vitro
N#Cc1nc([N+]#N)[nH]c1C#N	5112501	UKGJKNZUNOMUFB-UHFFFAOYSA-N	145.105	0.638	30	30	ACEC	
C#Cc1cnc(C)[nH]1	114786832	PQLPNFNMYKSZGW-UHFFFAOYSA-N	106.128	0.699	30	30	ACEC	
C=C[C@H](O)C(=O)OCCC	238230652	MSOFTQQVQCGPET-LURJTMIESA-N	144.170	0.487	30	30	ACEC	
N#Cc1ccc(CO)o1	33610063	XAOLIZQQNMUXQB-UHFFFAOYSA-N	123.111	0.644	30	30	ACEC	
CCOC(=O)c1c[nH]c(C#N)n1	34541659	USXHTWRDPNUVRY-UHFFFAOYSA-N	165.152	0.458	30	30	ACEC	
CCC[C@@H]1CCS(=O)(=O)O1	34552495	NYKVBEXUNMMAOX-ZCFIWIBFSA-N	164.226	0.905	30	30	ACEC	
CCOC(=O)[C@@H](N)CCCC#N	39058798	AGEZFHXFJVCGHJ-ZETCQYMHSA-N	170.212	0.571	30	30	ACEC	
N#CC(C#N)c1cccnn1	238851038	DUEYSRKGJZAKAV-UHFFFAOYSA-N	144.137	0.607	30	30	ACEC	in-vitro
C/C=N/NCC	5650366	ZVIGWRFKAYDBHV-HWKANZROSA-N	86.138	0.602	30	30	ACEC	
C#C[C@H]1COC(C)(C)O1	34307046	GPNBPQQQZHDRMZ-LURJTMIESA-N	126.155	0.771	30	30	ACEC	
N#CCNC1CCOCC1	36319675	AUGKNGALJZGBES-UHFFFAOYSA-N	140.186	0.279	30	30	ACEC	
C[C@@H]1OCC(=O)[C@@H]1C#N	59994415	DENHYPDGHIOITM-CRCLSJGQSA-N	125.127	0.114	30	30	ACEC	
CCOC(=O)C(=O)C=C(O)OCC	2265312934	KUOYKUIKGYPBOQ-UHFFFAOYSA-N	188.179	0.555	30	30	ACEC	
C=C1C[C@H]1C(=O)O	26544719	QJUQASYVMKRUMN-SCSAIBSYSA-N	98.101	0.647	30	30	ACEC	
C#C[C@H](N)C1CC(F)(F)C1	307555772	NRNOBDKDIRTIJS-LURJTMIESA-N	145.152	0.992	30	30	ACEC	
C[C@@H](O)[C@H](C)C#N	39390860	ISMAITBIVCNVDT-RFZPGFLSSA-N	99.133	0.527	30	30	ACEC	
CC1(C)[C@H](C#N)[C@@]1(C#N)C(=O)O	238230379	YUNPYIYNBOJIBT-XNCJUZBTSA-N	164.164	0.761	30	30	ACEC	
C=C[C@]1(O)CCOC1	34721843	GBVNQFXVSWUSFV-LURJTMIESA-N	114.144	0.324	30	30	ACEC	
CC(C)N1CCO[C@H](C#N)C1	82474158	GNHVUDKGFDMNNR-MRVPVSSYSA-N	154.213	0.619	30	30	ACEC	in-vitro
C=C[C@H]1CN2CC[C@H]1C[C@H]2CO	395663	GAFZBOMPQVRGKU-GUBZILKMSA-N	167.252	0.875	30	30	ACEC	
O=C1C=CNCC1	31948884	PLYNVXKJUKCUOF-UHFFFAOYSA-N	97.117	0.063	30	30	ACEC	
C#C[C@H](N)C1CCC1	83947433	DGDPNQUTOGWWCW-ZETCQYMHSA-N	109.172	0.747	30	30	ACEC	
C[C@H]1OC(C)(C)O[C@@H]1C=O	34077683	BWFCUWGVXQIDQS-PHDIDXHHSA-N	144.170	0.725	30	30	ACEC	
CCOC(=O)[C@H](C#N)C(=O)CC	104465320	YKUJGCAUKRGXDS-ZCFIWIBFSA-N	169.180	0.668	30	30	ACEC	
C=C1COCC[C@@H]1N	223398821	PHCXCYIZFFYYAD-LURJTMIESA-N	113.160	0.290	30	30	ACEC	
N#C[C@]1(CF)CCNC1	107263848	YNTZKIGPZQPSSN-ZCFIWIBFSA-N	128.150	0.459	30	30	ACEC	
C[C@H](C#N)N[C@H](C)C#N	31350684	DABJAQQQVTVZMF-PHDIDXHHSA-N	123.159	0.400	30	30	ACEC	in-vitro
COC(=O)[C@@H](C#N)n1cccn1	39058452	COMLGZYDICPQFH-ZCFIWIBFSA-N	165.152	0.121	30	30	ACEC	
C[C@@H](S)[C@@](C)(N)C(=O)O	39072870	GUSFMOZJJRCXRY-NQXXGFSBSA-N	149.215	0.107	30	30	ACEC	
N#Cc1ccc([C@H](N)C(=O)O)nc1	104660422	UIHDSEGKCISMCH-ZETCQYMHSA-N	177.163	0.038	30	30	ACEC	
COC(=O)C[C@@H](S)C(=O)OC	4362772	WTRNXHQNTGJCBK-SCSAIBSYSA-N	178.209	0.021	30	30	ACEC	
C#Cc1c(Br)nnn1C	236101651	KJJZEGBUIRMISS-UHFFFAOYSA-N	186.012	0.559	30	30	ACEC	
C(=N/N1CCNCC1)\c1ccccc1	6095638	VNGYECUMQJJJGT-JLHYYAGUSA-N	189.262	0.926	30	30	ACEC	
C#CC[C@H](OC)C(=O)OCC	22004589	JCYNMUQAMQTJCX-ZETCQYMHSA-N	156.181	0.588	30	30	ACEC	
C#CCC(CC#C)C(=O)O	34121789	OPBSCMQIBMFTDY-UHFFFAOYSA-N	136.150	0.734	30	30	ACEC	in-vitro
CS(=O)(=O)O[C@@H]1CCCOC1	71603420	ZKFXSGOGYHXYDT-ZCFIWIBFSA-N	180.225	0.142	30	30	ACEC	
CCO[C@@H]1C=CN(C(=O)C#N)CC1	100242164	DTVUDWXPGDMXDJ-MRVPVSSYSA-N	180.207	0.661	30	30	ACEC	
CCOC(=O)/C(Cl)=N/OC	1083817729	ZIOOCWLSUCLFBU-DAXSKMNVSA-N	165.576	0.748	30	30	ACEC	
C#CC[C@H](O)C=C	36466039	KRJCNVHJONGZRE-ZCFIWIBFSA-N	96.129	0.557	30	30	ACEC	
C[C@H]1CN(CC#N)CCN1CC#N	39114139	FUEDQQHTMWITRL-VIFPVBQESA-N	178.239	0.040	30	30	ACEC	
N#CC(C#N)c1ccncn1	140477137	WSDCSRKFWHGYNQ-UHFFFAOYSA-N	144.137	0.607	30	30	ACEC	in-vitro
C#CC[C@@H]1CN[C@H](C(=O)O)C1	199483529	QXUSFQCJGVVVJR-BQBZGAKWSA-N	153.181	0.072	30	30	ACEC	
C#C/C=C/CCCO	8699989	HUHQDNTVTWPWFK-ONEGZZNKSA-N	110.156	0.948	30	30	ACEC	
CCOC(=O)C[C@H](C#N)OC(C)=O	22015899	OTKKOTCQWGPKCY-SSDOTTSWSA-N	185.179	0.395	30	30	ACEC	
N#Cc1cc(Cl)[nH]c(=O)c1	215406118	PZBFXMLZXFRMFH-UHFFFAOYSA-N	154.556	0.900	30	30	ACEC	
C=CCC[C@H](N)CO	70651521	XRZOFEYIXZMXAT-LURJTMIESA-N	115.176	0.272	30	30	ACEC	
C#Cc1ccc[n+]([O-])c1	72230794	VEORPOJZRSZZOX-UHFFFAOYSA-N	119.123	0.301	30	30	ACEC	
CC(=O)/N=C1/C=CC=C[C@@H]1N	95923421	QPAXHVBDSXWEIY-SGXDDJEGSA-N	150.181	0.427	30	30	ACEC	
N#Cc1ncc(C(=O)O)s1	44185001	HXESXQPYEOMMBC-UHFFFAOYSA-N	154.150	0.713	30	30	ACEC	
C=CC#CCCO	5157507	WNMUESKTGKNUAM-UHFFFAOYSA-N	96.129	0.558	30	30	ACEC	
CC(=O)c1[nH]nc(C#N)c1C	39069639	MXUFZFXDRHCSAG-UHFFFAOYSA-N	149.153	0.792	30	30	ACEC	
C#C[C@@](C)(O)COC	83052675	JEBUUQLXYVZBJV-ZCFIWIBFSA-N	114.144	0.017	30	30	ACEC	in-vitro
Cc1ccc2c(c1)[n+]([O-])c(C#N)n2C	95922500	CTUCATLKADFZTL-UHFFFAOYSA-N	187.202	0.992	30	30	ACEC	
CC(=O)[C@@]1(O)CC(=O)C(C)=C1O	39072655	ITWJRNLLQRXAAA-QMMMGPOBSA-N	170.164	0.111	30	30	ACEC	
CC1CCN(/C(N)=N\O)CC1	39081031	GGHFDZGENJOGQE-UHFFFAOYSA-N	157.217	0.422	30	30	ACEC	
C[C@H]1C[C@H]1/C(N)=N/O	83804805	XQKKCWTWUNYJPD-IUYQGCFVSA-N	114.148	0.389	30	30	ACEC	
C[C@H]1CCCN(C)[C@H]1C=O	256001335	SHNBQOKHRLUEOZ-YUMQZZPRSA-N	141.214	0.916	30	30	ACEC	
O=C[C@H]1C[C@H]2C=C[C@H]1[C@H]2C=O	263589991	VTGBKOOJCUYATH-BGZDPUMWSA-N	150.177	0.823	30	30	ACEC	
C=C1CN1CC	1684539	UZMGEBBPHWTIPS-UHFFFAOYSA-N	83.134	0.836	30	30	ACEC	
C[C@@H]1CCCN(C)[C@@H]1C=O	39060941	SHNBQOKHRLUEOZ-HTQZYQBOSA-N	141.214	0.916	30	30	ACEC	
N#C[C@H]1CCOC12CCNCC2	261265282	HEFYFHHDEMSWCA-MRVPVSSYSA-N	166.224	0.669	30	30	ACEC	
C=C[C@@H](C)NC	34241198	PMGNVDPARHYFIN-RXMQYKEDSA-N	85.150	0.780	30	30	ACEC	in-vitro
Cc1noc(C)c1/C(N)=N\O	36893252	JFEPKMYXDAKZOH-UHFFFAOYSA-N	155.157	0.386	30	30	ACEC	
C#Cc1cccc(CCNC(C)=O)n1	39125906	SRWFZJWOAJZLRU-UHFFFAOYSA-N	188.230	0.742	30	30	ACEC	
N#CCC[N@@+]1([O-])CCC[C@@H]1C(=O)O	255993345	OWGFTFFPIUQTAO-XCBNKYQSSA-N	184.195	0.462	30	30	ACEC	
N#Cc1cc(N)c(F)cc1O	260992011	QJKPTQNUSWNWIC-UHFFFAOYSA-N	152.128	0.985	30	30	ACEC	
CC(=O)C1=C(C)CS1(=O)=O	39071029	PLDPCURXQKEEGD-UHFFFAOYSA-N	160.194	0.278	30	30	ACEC	
C=CC[C@@H]1OC(=O)[C@@H](C)OC1=O	39135190	MEJWTGVMNYEBMC-RITPCOANSA-N	170.164	0.420	30	30	ACEC	
O=C(O)C#CC(F)(F)F	39433776	XYGSSOQVQKSCOK-UHFFFAOYSA-N	138.044	0.637	30	30	ACEC	
C=C[C@@]1(O)CCN(C)C1	83813349	KEDXBLSLZCLFSC-SSDOTTSWSA-N	127.187	0.239	30	30	ACEC	
C=CCCOCCN	52599439	SUTJRBJJAHYZQM-UHFFFAOYSA-N	115.176	0.538	30	30	ACEC	in-vitro
N#Cc1nc2c(nc1N)CCC2	75544523	NMNMQDWPUQKUAG-UHFFFAOYSA-N	160.180	0.419	30	30	ACEC	
Cn1c(C#N)ccc1CN	39078168	WUKFHFANYNSORE-UHFFFAOYSA-N	135.170	0.355	30	30	ACEC	
C=CCN1CCN(C[C@@H]2CO2)CC1	39114382	KVZXHMCQCFGPGN-SNVBAGLBSA-N	182.267	0.189	30	30	ACEC	
COC(=O)CC[C@@H](C)C=O	75529502	BNMZOZSVBKIOIW-ZCFIWIBFSA-N	144.170	0.775	30	30	ACEC	
N#Cc1ccc(N2CC(N)C2)cc1	83636618	OXZAZNRAUKLTRK-UHFFFAOYSA-N	173.219	0.706	30	30	ACEC	
C=CNOC(=O)C(F)(F)F	238552429	ICVFEMSJGNQGRT-UHFFFAOYSA-N	155.075	0.740	30	30	ACEC	
N/C(CN1CCc2ccccc21)=N\O	19488489	YIDJTXKMHKSHPU-UHFFFAOYSA-N	191.234	0.796	30	30	ACEC	in-vitro
C#Cc1cnn2cccnc12	24729219	WYNISQPNPKATAK-UHFFFAOYSA-N	143.149	0.711	30	30	ACEC	
C#C[C@H]1CCCS(=O)(=O)C1	219168822	NBBRRAZAQSKLLG-ZETCQYMHSA-N	158.222	0.444	30	30	ACEC	
N#CCCN1CCN2C=CC[C@@H]2C1	100282510	GRRSXIGTTAQKEU-SNVBAGLBSA-N	177.251	0.804	30	30	ACEC	
COC(=O)c1cc(C#N)nc(OC)c1	34427719	FXWZHLVJDHXTFX-UHFFFAOYSA-N	192.174	0.748	30	30	ACEC	
C#CCN(CC#N)CC=C	39078097	CEONFGKARGVPTE-UHFFFAOYSA-N	134.182	0.631	30	30	ACEC	
CC#C[C@@]1(O)C(=O)C(C)=C1C	39049873	OTVNZANYRJNCJP-VIFPVBQESA-N	150.177	0.660	30	30	ACEC	
C#C[C@@H]1COC(C)(C)O1	34307047	GPNBPQQQZHDRMZ-ZCFIWIBFSA-N	126.155	0.771	30	30	ACEC	
COC[C@@H]1O[C@H]1C	39131744	AKHOMSOLYZQWKM-WHFBIAKZSA-N	102.133	0.420	30	30	ACEC	
C=C(C)C[N+]12CN3CN(CN(C3)C1)C2	196548836	VDLRFYWCQZJZJP-UHFFFAOYSA-N	195.290	0.071	30	30	ACEC	
COC(=O)/C(C)=N/O	14684533	GXUGQCNCLMAZCH-HWKANZROSA-N	117.104	0.010	30	30	ACEC	
CN/C(=N/c1ccccn1)[S@@](=O)O	39117400	AXZZJLVLDKLGJU-UHFFFAOYSA-N	199.235	0.510	30	30	ACEC	
Cc1cc(O)nc(N=CN(C)O)n1	254350160	JIDMYVMFEVHEDW-UHFFFAOYSA-N	182.183	0.471	30	30	ACEC	
N#C/C(=N\O)C(=O)c1ccco1	138927	AYBZGALUNUZDOD-WEVVVXLNSA-N	164.120	0.816	30	30	ACEC	
C/N=C(/NC#N)N1C[C@H](C)O[C@H](C)C1	15441925	OHMLWMGLYFSKRK-OCAPTIKFSA-N	196.254	0.152	30	30	ACEC	
O=C(O)/C=C/C1=CC(=O)C(=O)C=C1	30731558	QPYQKHOKNCVKGE-DUXPYHPUSA-N	178.143	0.262	30	30	ACEC	in-vitro
C[C@]1(C#N)CO1	33506356	LVEMNYRWPAJPPV-BYPYZUCNSA-N	83.090	0.299	30	30	ACEC	
C#C[C@](C)(O)C(F)(F)F	114960298	UTBLHEIETFFHJJ-BYPYZUCNSA-N	138.088	0.933	30	30	ACEC	
C=CC(C)(C)[C@H](N)C(=O)OC	142052378	XSCYPVMDZRZRPA-ZCFIWIBFSA-N	157.213	0.699	30	30	ACEC	
CCC#CC1OCCO1	39048937	JSLZJOKMQRHMPT-UHFFFAOYSA-N	126.155	0.773	30	30	ACEC	
CC(C)(O)CS	39613487	FEMWXGBGVVJDFO-UHFFFAOYSA-N	106.190	0.687	30	30	ACEC	
C/N=C(/C)N(C)C(C)=O	100227757	NFPVFWVECIUZQD-ALCCZGGFSA-N	128.175	0.513	30	30	ACEC	
Cn1ccc(CS)n1	123839475	OWVCTVNASONDDA-UHFFFAOYSA-N	128.200	0.850	30	30	ACEC	
C1OC[C@]23[C@@H]1C[C@@H]2[C@@H]1O[C@H]13	256506367	LVMXJTDUOONYTI-CBQIKETKSA-N	138.166	0.420	30	30	ACEC	
N#Cc1cccc(OS(N)(=O)=O)c1	13440980	LJMMVSSXNQNZJW-UHFFFAOYSA-N	198.203	0.141	30	30	ACEC	
N#CC1[C@@H]2CCNCC[C@@H]12	24461277	DWXGLHDFYNYSQE-RNFRBKRXSA-N	136.198	0.756	30	30	ACEC	
C=C(CCO)CCO	33506572	JUJHZOVDCJJUJK-UHFFFAOYSA-N	116.160	0.307	30	30	ACEC	
CO[C@@H]1C[C@@H](C=O)[C@H](C)O1	255977708	HWTOMCWXNNJTIY-ACZMJKKPSA-N	144.170	0.583	30	30	ACEC	
O=S1(=O)O[C@@H](F)C1(F)F	38949180	CQIFDMHBFDAHQE-PVQJCKRUSA-N	162.088	0.235	30	30	ACEC	
N#Cc1cnc(C(=O)O)nc1	141998601	VEPZLCHNICQZEA-UHFFFAOYSA-N	149.109	0.046	30	30	ACEC	
COC(=O)[C@@H]1CC(=O)C[C@H]1C#N	21987025	WABYAOXAHWGEGQ-CAHLUQPWSA-N	167.164	0.278	30	30	ACEC	
C#Cc1cnc(C(=O)OC)nc1	95761582	IDLNQCCGURQWTQ-UHFFFAOYSA-N	162.148	0.245	30	30	ACEC	
CC(OC[C@H]1CO1)OC[C@H]1CO1	5761732	MIQWTCWXRZROTM-YUMQZZPRSA-N	174.196	0.163	30	30	ACEC	
CC1=C(O)C(=O)[C@](C)(O)CC1	39059824	NVSFDSNSPJABME-MRVPVSSYSA-N	156.181	0.932	30	30	ACEC	
Cn1ccc(C#N)c1N	39073477	QQMCKSSZZRASBG-UHFFFAOYSA-N	121.143	0.479	30	30	ACEC	
C=CC[C@@H]1OCCC1=O	144149317	DPMBZFWUEMTXKU-ZETCQYMHSA-N	126.155	0.921	30	30	ACEC	
C=C(C)[C@H]1OCC[C@@H]1CN	216656330	VILFIVXMIVVQPI-HTQZYQBOSA-N	141.214	0.926	30	30	ACEC	in-vitro
C#Cc1cc(C)no1	220107279	FEQKQRACAJCEQV-UHFFFAOYSA-N	107.112	0.964	30	30	ACEC	
C#CCN1C(=O)CC2(CCCC2)C1=O	5178315	FAISTMNDMCILQH-UHFFFAOYSA-N	191.230	0.939	30	30	ACEC	
Nc1ncc(C=NO)s1	242547824	KUSDDQWDRVAMBR-UHFFFAOYSA-N	143.171	0.533	30	30	ACEC	
C=C[C@](C)(CO)OC	21988323	MPRGYBHBLONXQT-ZCFIWIBFSA-N	116.160	0.570	30	30	ACEC	
CCC1(C)COC(C=O)OC1	34288605	HFQSFXVEIDTALO-UHFFFAOYSA-N	158.197	0.975	30	30	ACEC	
C[C@@H](S)CCN	82631288	IYQCIIHCHIGMLJ-SCSAIBSYSA-N	105.206	0.654	30	30	ACEC	
C=C[C@@H](F)CO	140123687	BVGFHDJXKIXOAJ-SCSAIBSYSA-N	90.097	0.503	30	30	ACEC	
O=CCCc1ncccn1	39052306	MIOZFOYTBFZESE-UHFFFAOYSA-N	136.154	0.608	30	30	ACEC	in-vitro
N#CC[C@H](O)C1CC1	41166800	NVNVUGNBYVUNHW-LURJTMIESA-N	111.144	0.671	30	30	ACEC	
C#CC[C@H]1CCN(C(N)=O)C1	887340944	QINPYGZSZKPYTA-ZETCQYMHSA-N	152.197	0.410	30	30	ACEC	
C/C=C/OC[C@@H]1CO1	5132885	QXONIHMUSQFKJU-YRFDSLTASA-N	114.144	0.935	30	30	ACEC	
CC[C@@H](O)C#CCN1CCOCC1	19827311	XSBTZQZWELNQRO-SNVBAGLBSA-N	183.251	0.093	30	30	ACEC	
C[C@@]12CCCN1C[C@@H](C#N)OC2	102136427	HPISPUBATLQYPK-BDAKNGLRSA-N	166.224	0.763	30	30	ACEC	in-vitro
N[C@@H](C=O)c1ccccc1	80588655	PCRFFXYXNNSCDH-QMMMGPOBSA-N	135.166	0.885	30	30	ACEC	
CCO[C@]1(C=O)CCOC1	258481893	JEUQSZADFGAROG-ZETCQYMHSA-N	144.170	0.381	30	30	ACEC	
C[C@@]1(CC#N)CCNC1	261329852	SOVXPUOFMZAZSW-SSDOTTSWSA-N	124.187	0.900	30	30	ACEC	
CCO/C=N/CC#N	39438436	YLTYOIQKVKTJAN-FNORWQNLSA-N	112.132	0.575	30	30	ACEC	
C=C(CO)C(C)=O	39246254	KRBFQUPTNQVDDS-UHFFFAOYSA-N	100.117	0.124	30	30	ACEC	
N#CC[C@H]1CNC(=O)O1	141193021	KDGMWQJAZLQEAC-BYPYZUCNSA-N	126.115	0.008	30	30	ACEC	
CCOC(=O)/C(C#N)=N\OC	39057911	MZGFKQBLSUREHL-YVMONPNESA-N	156.141	0.075	30	30	ACEC	
COC1(OC)[C@H]2CC[C@H]1[C@H]1O[C@@H]21	105294757	XMGXUDFCGKIQBW-DKXJUACHSA-N	170.208	0.783	30	30	ACEC	
CC1(C)O[C@@H]2C(=O)C=C[C@H]2O1	34128824	UWXUDHGKUWPPGB-RNFRBKRXSA-N	154.165	0.645	30	30	ACEC	
SC[C@@H]1CCCN1	38665711	LKQWWEHOLGUDAQ-YFKPBYRVSA-N	117.217	0.668	30	30	ACEC	
C#CCCCCS(C)(=O)=O	149227362	DIGRYAWEQZYRAO-UHFFFAOYSA-N	160.238	0.835	30	30	ACEC	
NC1CC(CS)C1	575483018	LOFCOBFDJLCVBJ-UHFFFAOYSA-N	117.217	0.654	30	30	ACEC	
C#Cc1nnn(C(C)(C)C)n1	829254201	YRXPELGWPRNBCO-UHFFFAOYSA-N	150.185	0.409	30	30	ACEC	
C=C[C@]1(O)CC(OC)=CC1=O	14488623	DXODJUXMNZSTFU-QMMMGPOBSA-N	154.165	0.407	30	30	ACEC	
COc1nc(C)cc(C)c1/C(N)=N/O	40515673	NPRXLOOZAOFNQQ-UHFFFAOYSA-N	195.222	0.802	30	30	ACEC	in-vitro
COCC(=O)CC#N	88189356	YDPDODRZXXZMII-UHFFFAOYSA-N	113.116	0.116	30	30	ACEC	
C=C1CO[C@@H]2OCC[C@H]12	22060180	ITEHUTGZBAGJOG-RQJHMYQMSA-N	126.155	0.935	30	30	ACEC	in-vitro
C#CCC(C(C)=O)C(C)=O	33748205	LRBJQLKQIUOQAV-UHFFFAOYSA-N	138.166	0.804	30	30	ACEC	in-vitro
CON=C(C#N)C#N	39234635	BPAUMYWBCYAMGI-UHFFFAOYSA-N	109.088	0.036	30	30	ACEC	
N#Cc1cc(C(=O)O)no1	82410725	UHAULYQZAGMLBN-UHFFFAOYSA-N	138.082	0.244	30	30	ACEC	
C=C[C@@H]1COC(=O)N1	34414915	WRQDRNWXVRNPFT-SCSAIBSYSA-N	113.116	0.281	30	30	ACEC	
C=CCOc1coc(CN)cc1=O	36262814	CNAQQSNASUJZBR-UHFFFAOYSA-N	181.191	0.663	30	30	ACEC	
C#C[C@@H](N)CCC	39188815	QCPOKUXLSVMAIW-ZCFIWIBFSA-N	97.161	0.747	30	30	ACEC	in-vitro
O/N=C(/O)CO[C@@H]1CCCCO1	95751949	DTIQNKAOWHVKBQ-SSDOTTSWSA-N	175.184	0.875	30	30	ACEC	
CS(=O)(=O)O[C@H]1CC[C@H](C#N)C1	222511992	XROHJOPZLVFKCM-BQBZGAKWSA-N	189.236	0.655	30	30	ACEC	
NC(=NO)c1cc(F)ccn1	958755668	XYOYWDHGCWCHNY-UHFFFAOYSA-N	155.132	0.315	30	30	ACEC	
Cc1cc(N)nc(N)c1C#N	32600214	JRPBIZFMAJTDLN-UHFFFAOYSA-N	148.169	0.426	30	30	ACEC	
CCOC(=O)[C@]1(C)CC(=O)C=CO1	34380829	NHLRCCGSQOIUOW-VIFPVBQESA-N	184.191	0.811	30	30	ACEC	
C/C=N/OC	38821096	KAAHHLOYOIUHHH-ONEGZZNKSA-N	73.095	0.639	30	30	ACEC	
C[C@@H](/C(N)=N\O)n1ccnc1	43516396	DKPHUPIEWFKDPZ-YFKPBYRVSA-N	154.173	0.191	30	30	ACEC	in-vitro
O=C(O)C#C[C@@H]1CCCO1	70835934	LNTJEHUZWUUSPW-LURJTMIESA-N	140.138	0.253	30	30	ACEC	
CC(C)(C)OC(=O)N1C[C@H]1C=O	118520247	QBPYTROGYKSHBW-AADKRJSRSA-N	171.196	0.805	30	30	ACEC	
N#C[C@@H]1NC[C@@H]2CC[C@H]21	256004583	UMABWJXDFMXDGG-XVMARJQXSA-N	122.171	0.508	30	30	ACEC	
O=C(O)C#CC1CC(=O)C1	685939196	VVXMBZNBAMJCSY-UHFFFAOYSA-N	138.122	0.054	30	30	ACEC	
CN(CC#N)[C@H]1CCC1=O	39706457	JZUHYFKEVYLPGM-LURJTMIESA-N	138.170	0.173	30	30	ACEC	
C#Cc1ncc(C(=O)OC)cn1	95761588	GNNVHANXZCGAJK-UHFFFAOYSA-N	162.148	0.245	30	30	ACEC	
CC(=O)N1CCC(S)CC1	221712124	QHCIOIOPAWZEHI-UHFFFAOYSA-N	159.254	0.927	30	30	ACEC	in-vitro
O=CCNC(=O)COc1ccccc1	19780442	MRQKYIRGRIOHRS-UHFFFAOYSA-N	193.202	0.381	30	30	ACEC	
C#CC[C@@H](C(C)=O)C(=O)OC	138502804	YJEMKJWWQWGHCA-ZETCQYMHSA-N	154.165	0.388	30	30	ACEC	
CCC1=CC(=O)CC(=O)O1	140785402	RUVLELZZCSEORC-UHFFFAOYSA-N	140.138	0.796	30	30	ACEC	
C=C(C)[C@@H]1OCC[C@@H]1CN	216656307	VILFIVXMIVVQPI-SFYZADRCSA-N	141.214	0.926	30	30	ACEC	in-vitro
C[C@@H]1CNC(=O)[C@]1(C#N)C1CC1	231394203	DQVJCDONHAWZSR-MUWHJKNJSA-N	164.208	0.672	30	30	ACEC	
N#C[C@@H](N)CC(F)(F)F	72208584	OASWSWVWYJBREJ-VKHMYHEASA-N	138.092	0.790	30	30	ACEC	in-vitro
OCC#C[C@H]1CCCCO1	39049581	CSLHWDCEROTFOX-MRVPVSSYSA-N	140.182	0.551	30	30	ACEC	
C[C@H](CC#N)C(=O)O	49804382	LMEKMWZJKGZZLR-SCSAIBSYSA-N	113.116	0.621	30	30	ACEC	in-vitro
C=CCNO	112933231	LMWHOJSLACFBSG-UHFFFAOYSA-N	73.095	0.151	30	30	ACEC	
C#CCN(C)[S@](C)(=N)=O	404863460	YCYYFKDSXLNZSC-VIFPVBQESA-N	146.215	0.143	30	30	ACEC	
C#CC[C@@H]1CCC(=O)CC1=O	34582511	XHFJDFMODUDAJX-SSDOTTSWSA-N	150.177	0.948	30	30	ACEC	
C#Cc1nc(C(=O)OCC)co1	38350323	HOBJTKPWDGVNHQ-UHFFFAOYSA-N	165.148	0.833	30	30	ACEC	
C#CC[C@@]1(C(=O)O)CCNC1	86336711	IFSHDLOJLDLZQD-MRVPVSSYSA-N	153.181	0.074	30	30	ACEC	
C=CCN=[S@@](C)(N)=O	404569753	FRBYSNYAUMHLHE-MRVPVSSYSA-N	134.204	0.144	30	30	ACEC	
CON1CCC(C#N)CC1	114549465	YLGYFUWWALXQQP-UHFFFAOYSA-N	140.186	0.783	30	30	ACEC	
C=C[C@@H]1CCCC(=O)N1	39095823	PHTBAFVXOHHDBZ-ZCFIWIBFSA-N	125.171	0.841	30	30	ACEC	
CC(=O)C#C[C@]12CCC[C@H]1O2	39132380	JQCUNNVHWFZNCZ-RKDXNWHRSA-N	150.177	0.900	30	30	ACEC	
CN1[C@H]2C[C@@H](C#N)[C@H]1CCC2=O	253612821	CINFTRAMRBLYSE-RNJXMRFFSA-N	164.208	0.562	30	30	ACEC	
N#CCc1nc(-c2ccccn2)n[nH]1	138443	PNBBXTQIZGYOMS-UHFFFAOYSA-N	185.190	0.933	30	30	ACEC	
C#C[C@@H](C)CN	137644107	LOJZQZIHVLXRDD-RXMQYKEDSA-N	83.134	0.214	30	30	ACEC	
C=CCCC[C@@H](N)C(=O)OC	70592664	OXRDQNUTJYSPSW-SSDOTTSWSA-N	157.213	0.843	30	30	ACEC	
COC(=O)c1coc(C=NO)c1	307922426	CGWRZJWTMUKLOX-UHFFFAOYSA-N	169.136	0.874	30	30	ACEC	
O=C1C=COC12CCOCC2	675050642	FODMPRWAYVURKH-UHFFFAOYSA-N	154.165	0.649	30	30	ACEC	
N#C[C@@]1(C(=O)O)CCOC1	85893762	KUSZTRYSTGOQIU-LURJTMIESA-N	141.126	0.001	30	30	ACEC	
CC(=NO)c1cnn(C)c1C	252586464	QESYGHRTVFHGAW-UHFFFAOYSA-N	153.185	0.927	30	30	ACEC	
CC(=O)Nc1nc(CC=O)ns1	39128705	CSGUEGTXNSXMRL-UHFFFAOYSA-N	185.208	0.238	30	30	ACEC	
CS(=O)(=O)O[C@@H]1CC[C@H](C#N)C1	222511936	XROHJOPZLVFKCM-NKWVEPMBSA-N	189.236	0.655	30	30	ACEC	
NC#Cc1ccc([N+](=O)[O-])cc1	39133628	JMHILYQMHIJKGF-UHFFFAOYSA-N	162.148	0.863	30	30	ACEC	
COc1cc(OC)nc(/N=C\NO)n1	17918378	KKGNCWDWHBQBTC-UHFFFAOYSA-N	198.182	0.132	30	30	ACEC	
C=CCOCCCN	38362816	NIGGRFSYIUCXTE-UHFFFAOYSA-N	115.176	0.538	30	30	ACEC	
Cc1nn(C)cc1C=NO	254429227	CPZUWXGVBWUBHZ-UHFFFAOYSA-N	139.158	0.537	30	30	ACEC	
C#CCCCC=O	34016735	JIBLCOIURXDOGU-UHFFFAOYSA-N	96.129	0.989	30	30	ACEC	in-vitro
OCCC#Cc1ncccn1	39049679	AKGAWLVXZNQNHO-UHFFFAOYSA-N	148.165	0.211	30	30	ACEC	
C[C@H]1CNC(=O)[C@@]1(C#N)C1CC1	231394173	DQVJCDONHAWZSR-IMTBSYHQSA-N	164.208	0.672	30	30	ACEC	
C/C(O)=C1/C(=O)[C@@H]2CCCN2C1=O	238052848	XVQFPQDFUXBWIJ-YXXZKMSWSA-N	181.191	0.392	30	30	ACEC	
COCC#C[C@@H]1OC[C@H]1C	39049616	KUCXMJJFKRRAEY-SFYZADRCSA-N	140.182	0.671	30	30	ACEC	
N#Cc1ccccc1C=NNC(=N)N	394301160	RVYGMOJICSHJCP-UHFFFAOYSA-N	187.206	0.375	30	30	ACEC	
C=CC[C@]1(C(=O)OCC)CNCCO1	711621445	FCOHEYDECVOKAP-SNVBAGLBSA-N	199.250	0.484	30	30	ACEC	
C=CC[C@@H]1CCC(=O)NC1=O	5601078	ZKWJADOQOFDEIW-ZCFIWIBFSA-N	153.181	0.615	30	30	ACEC	
N#CC1CC2(CCNC2)C1	259699865	UQOFDPRGKPXJKE-UHFFFAOYSA-N	136.198	0.900	30	30	ACEC	
C[C@@H]1C[C@@H](O)/C=C/C(=O)/C=C\C(=O)O1	306217415	JWBPDRMVPZPOHO-AZUDTIRXSA-N	196.202	0.364	30	30	ACEC	
C#Cc1cccnc1C(=O)OC	57218763	GXGRTSAWVKPINB-UHFFFAOYSA-N	161.160	0.850	30	30	ACEC	
CCOC(=O)c1n[nH]cc1C=NO	950757218	HXTYGBLASASPTF-UHFFFAOYSA-N	183.167	0.395	30	30	ACEC	
N#CC[C@H](O)C(F)(F)F	32629179	NCKPCYRKCHNXIW-VKHMYHEASA-N	139.076	0.823	30	30	ACEC	in-vitro
C=C1COC(=O)[C@]1(C)C(C)=O	39070035	YIKFPIRLKVGLQC-QMMMGPOBSA-N	154.165	0.695	30	30	ACEC	
CC(=O)C(C(C)=O)=C1CCCN1	100221057	UHYWPLUCWSOQSU-UHFFFAOYSA-N	167.208	0.802	30	30	ACEC	
CN1CCC[C@H]1CC#N	14684373	OVIXBUQHNFPUEP-ZETCQYMHSA-N	124.187	0.994	30	30	ACEC	
C#CC1(NC)CC1	2241907913	JEBJTVPAEYJPLT-UHFFFAOYSA-N	95.145	0.372	30	30	ACEC	
N#CC[C@@H](O)C1CC1	41166798	NVNVUGNBYVUNHW-ZCFIWIBFSA-N	111.144	0.671	30	30	ACEC	
CN(C)C(=O)/C(Cl)=N\O	111869980	XREBYUVOZCUOES-ZZXKWVIFSA-N	150.565	0.101	30	30	ACEC	
C#C[C@](C)(O)c1cnccn1	116555538	IWOPDHMRPATBIB-QMMMGPOBSA-N	148.165	0.317	30	30	ACEC	
COCOCC#N	95882074	MCDDMVNPBJHHHJ-UHFFFAOYSA-N	101.105	0.130	30	30	ACEC	in-vitro
C=CCn1cc[nH]c1=O	39325867	IFMYXEISCBSRJO-UHFFFAOYSA-N	124.143	0.362	30	30	ACEC	
C#CCn1ccc(CNCCOC)n1	70632167	HUVWOMOKOJRFDO-UHFFFAOYSA-N	193.250	0.252	30	30	ACEC	
C#C[C@@]1(F)CCOC1	585669942	AFSGWPAKMVGLCS-ZCFIWIBFSA-N	114.119	0.748	30	30	ACEC	
CCC#CC[C@H]1O[C@@H]1CO	23673972	SUNZKKMEXATGNV-HTQZYQBOSA-N	140.182	0.550	30	30	ACEC	
O=CC12C3C4C1C1C2C3C41C=O	34582662	OHFPNYRQNMMOGT-UHFFFAOYSA-N	160.172	0.122	30	30	ACEC	
COC(=O)C[C@@H](C)C=O	36447785	MPHWBQQPAIUPAC-RXMQYKEDSA-N	130.143	0.385	30	30	ACEC	in-vitro
N/C(=N/O)[C@@H]1CCCOC1	82580476	KQIFZSQQUGJNSQ-RXMQYKEDSA-N	144.174	0.159	30	30	ACEC	
COC(=O)N1CCC[C@@H]1C#N	39087885	XBDFKCSCGXJCGD-ZCFIWIBFSA-N	154.169	0.741	30	30	ACEC	
C[C@H]1OCC(=O)[C@H]1C#N	59994412	DENHYPDGHIOITM-UHNVWZDZSA-N	125.127	0.114	30	30	ACEC	
C#Cc1ccnc(C(=O)OC)c1	88189796	DUFAATULZHETGT-UHFFFAOYSA-N	161.160	0.850	30	30	ACEC	
C=CCO[C@H]1NC(=O)N[C@@H]1OCC=C	2014141	GWBFJJQNFCHKNQ-HTQZYQBOSA-N	198.222	0.357	30	30	ACEC	
COC[C@H](C)C=O	6437227	QXEASUMNBOJEBO-RXMQYKEDSA-N	102.133	0.468	30	30	ACEC	in-vitro
N#CCNCCc1c[nH]cn1	39090831	WMLQDBFIRTWPNJ-UHFFFAOYSA-N	150.185	0.065	30	30	ACEC	
CC(=O)Nc1onc(C)c1C#N	39113191	XNLFWQIUOGAYCP-UHFFFAOYSA-N	165.152	0.813	30	30	ACEC	
C#Cc1ccc(CO)cn1	60150301	DKBPFTOPULZQKQ-UHFFFAOYSA-N	133.150	0.555	30	30	ACEC	
O=S1(=O)CCC[C@H](S)C1	68939378	IGVMTMVYSOTFPA-YFKPBYRVSA-N	166.267	0.493	30	30	ACEC	
O=C1C=CC2(C=C1)OCCO2	13376288	MOSCBNMEESTOIU-UHFFFAOYSA-N	152.149	0.425	30	30	ACEC	
O=C(NO)[C@H]1C[C@H]2C=C[C@H]1C2	136461833	IJKQNYVVENYLEA-ACZMJKKPSA-N	153.181	0.704	30	30	ACEC	
C=CC[S@](=O)O	32224726	UZSPFQBPERYLMS-UHFFFAOYSA-N	106.146	0.394	30	30	ACEC	
N#CCC[N@+]1([O-])CCC[C@H]1C(=O)O	255993344	OWGFTFFPIUQTAO-OIBJUYFYSA-N	184.195	0.462	30	30	ACEC	
CCn1ccc(C#N)c1N	39078145	NEYSTZRNRFKHBA-UHFFFAOYSA-N	135.170	0.962	30	30	ACEC	
C=C[C@@H](C)OC(=O)[C@@H](C)O	36447860	URWZCRABWPAGFC-PHDIDXHHSA-N	144.170	0.485	30	30	ACEC	
N#Cc1ncn(CCCC(=O)O)n1	59880569	WCCXUBKXAFELGY-UHFFFAOYSA-N	180.167	0.015	30	30	ACEC	
COC1=CC=CC(=O)C1(OC)OC	136720974	VIECNZAFBVGAFK-UHFFFAOYSA-N	184.191	0.645	30	30	ACEC	
C=CCNc1nnns1	32603397	OJTPXTWMPSNJGT-UHFFFAOYSA-N	142.187	0.531	30	30	ACEC	
C=CCN1CCCN/C1=N\C#N	39081980	WXMZGXYFSWXNLF-UHFFFAOYSA-N	164.212	0.305	30	30	ACEC	
C#CC1(O)CCC1	85754481	MXZYOPVAKCCOJN-UHFFFAOYSA-N	96.129	0.535	30	30	ACEC	
N#CCC[N@+]1([O-])CCC[C@@H]1C(=O)O	255993343	OWGFTFFPIUQTAO-GMSGAONNSA-N	184.195	0.462	30	30	ACEC	
C[C@H](N)c1ccc(C#N)nc1	82408863	ZGGVGCJVSCMOAS-LURJTMIESA-N	147.181	0.973	30	30	ACEC	
COCc1nc(C#N)c(N)o1	1636840	PMBKWQNVSZSTJV-UHFFFAOYSA-N	153.141	0.275	30	30	ACEC	
C=CCN1C[C@@H](C)NC[C@H]1C	57989124	VKUXNUOPPQWDMV-RKDXNWHRSA-N	154.257	0.855	30	30	ACEC	
CS(=O)(=O)OCCOCC1CC1	95883609	LYDDUHIGQQYFRB-UHFFFAOYSA-N	194.252	0.389	30	30	ACEC	in-vitro
O=C(C[N+](=O)[O-])c1ccco1	106872551	ORQCKQZJLRWQSF-UHFFFAOYSA-N	155.109	0.739	30	30	ACEC	
CC#CC(=O)C#CC	32224855	UBXCIYAIGASSIT-UHFFFAOYSA-N	106.124	0.602	30	30	ACEC	
C[C@H](C#N)CC(=O)O	49804383	AGGHAYYWRVLIQO-BYPYZUCNSA-N	113.116	0.621	30	30	ACEC	
CC[C@H](C#N)C(=O)OC	32214485	DZTZUXKILWFDMG-RXMQYKEDSA-N	127.143	0.709	30	30	ACEC	
C=CC[C@@H]1COC[C@H]1O	142703050	DVVPXYBQHQSSCX-RNFRBKRXSA-N	128.171	0.570	30	30	ACEC	
C[C@@H]1OC(C)(C)O[C@H]1C=O	34077682	BWFCUWGVXQIDQS-WDSKDSINSA-N	144.170	0.725	30	30	ACEC	
C#C[C@@H](N)CC(C)C	78724880	KMCJPSCNDXXAQJ-SSDOTTSWSA-N	111.188	0.993	30	30	ACEC	
ON=C1CCNCC1	100300557	YAZGADZUKMSMOV-UHFFFAOYSA-N	114.148	0.200	30	30	ACEC	
N#C[C@@H](C(=O)O)C1CC1	104698676	KWQUZOFZLMKCNC-RXMQYKEDSA-N	125.127	0.621	30	30	ACEC	
C=C[C@@H]1CNC(=O)S1	33506301	JJKPQDFLJFVJKO-SCSAIBSYSA-N	129.184	0.997	30	30	ACEC	
CN1CCC[C@H]1C(=O)CC#N	38995637	KUGMUVOXYSNYCA-ZETCQYMHSA-N	152.197	0.563	30	30	ACEC	
C=CCN(C(C)=O)C1CCNCC1	45820428	JXSSHZPSGOYFFT-UHFFFAOYSA-N	182.267	0.773	30	30	ACEC	
C=C(C)[C@H]1O[C@H](C=O)[C@@H](C)O1	216120672	KGSFNMXDMKTTTC-BWZBUEFSSA-N	156.181	0.891	30	30	ACEC	
C#C[C@@H](C)N1CCOCC1	307649502	IPPZQTPGJZCMMK-MRVPVSSYSA-N	139.198	0.340	30	30	ACEC	
N#C[C@@H]1[C@@H]2C[C@@H]3C[C@H]1N(C2)C3	39079915	BAIOZIDJWYMNJS-FNCVBFRFSA-N	148.209	0.850	30	30	ACEC	
OCC#CI	1995196	JYQJMGROXSSXDR-UHFFFAOYSA-N	181.960	0.375	30	30	ACEC	
CCC(=O)NCCS	5138359	WNZWVZCUFRJIBG-UHFFFAOYSA-N	133.216	0.442	30	30	ACEC	
OCCC#Cc1nccs1	39134636	CYMJHBPIHWEXQG-UHFFFAOYSA-N	153.206	0.877	30	30	ACEC	
COC(=O)[C@H](C#N)C(C)C	32226836	REICVYSXMMFKMB-ZCFIWIBFSA-N	141.170	0.955	30	30	ACEC	
C#CC(C)(C)[C@H](N)C(=O)OC	39057830	XUMKZYMODVWPEA-ZCFIWIBFSA-N	155.197	0.146	30	30	ACEC	
CC(=O)/C(C)=C(/C)C(=O)O	100219183	GJIWJSZYGQVZNC-PLNGDYQASA-N	142.154	0.996	30	30	ACEC	
C[N+]([O-])=Cc1ccccn1	101017852	YDGFMMLFHGZKQG-UHFFFAOYSA-N	136.154	0.641	30	30	ACEC	
C#CCCN1CCC[C@@](CO)(OC)C1	401820780	BFODQVHJLLUNGV-LLVKDONJSA-N	197.278	0.483	30	30	ACEC	
CC(C)(CN)CS	84303687	SRRVNQARVNPZPR-UHFFFAOYSA-N	119.233	0.901	30	30	ACEC	
CS(=O)(=O)OCC[C@@H]1CCCO1	96034494	ZBKAXMKMMCQJPX-ZETCQYMHSA-N	194.252	0.532	30	30	ACEC	in-vitro
C#C[C@](N)(C(=O)OC)C(F)(F)F	43464665	PASRXXSJNAMYHP-YFKPBYRVSA-N	181.113	0.052	30	30	ACEC	in-vitro
C=CC(F)(F)CO	75758241	FRIPDNZTJSUONV-UHFFFAOYSA-N	108.087	0.800	30	30	ACEC	
C#C[C@@H]1C[C@@H](N)CCO1	224870714	NZYFHLWOCDTTSL-NKWVEPMBSA-N	125.171	0.126	30	30	ACEC	
O=S1(=O)O[C@H](F)C1(F)F	38949179	CQIFDMHBFDAHQE-SFOWXEAESA-N	162.088	0.235	30	30	ACEC	
C=CC[C@@H](O)C(C)=O	100080563	XQUYLAGLGAHCHT-ZCFIWIBFSA-N	114.144	0.512	30	30	ACEC	
C=COC(=O)C(C#N)C#N	111889097	UYRWDPUVLULWRK-UHFFFAOYSA-N	136.110	0.336	30	30	ACEC	
O=C1N/C(=N/O)CS1	5413079	CKRVGDVXXCIOIQ-UHFFFAOYSA-N	132.144	0.231	30	30	ACEC	
CCCCN/C(N)=N/O	13536006	ULDDTFAPYWLDGF-UHFFFAOYSA-N	131.179	0.080	30	30	ACEC	in-vivo
N#CCS(=O)(=O)[C@@H]1C2C[C@@H]3C1[C@@H]3C2	39112583	RDBKBXCNVIFDRV-WUSGRAFWSA-N	197.259	0.579	30	30	ACEC	
C=CCOC[C@@H](O)C[N+](C)(C)C	117295569	QQXZEVUERYRMGU-VIFPVBQESA-N	174.264	0.256	30	30	ACEC	
C[C@H]1C[C@@H]1/C(N)=N/O	83804801	XQKKCWTWUNYJPD-IMJSIDKUSA-N	114.148	0.389	30	30	ACEC	
CC(NO)=C1C=CC(=O)C=C1	137423711	NOGIFJNJJZFUDN-UHFFFAOYSA-N	151.165	0.934	30	30	ACEC	
C#Cc1ccnnc1	144430485	BEZATQMRVUALQD-UHFFFAOYSA-N	104.112	0.458	30	30	ACEC	
C[C@H]1CNC[C@H](C#N)C1	238475962	KLKXWOZRCZWLNA-RQJHMYQMSA-N	124.187	0.756	30	30	ACEC	
C#CC1(CN)CCOCC1	2265385078	WTAFAGRWAAOHIA-UHFFFAOYSA-N	139.198	0.375	30	30	ACEC	
C#Cc1cncc(CN)c1	209837307	JIKHFBYCUSAKDL-UHFFFAOYSA-N	132.166	0.522	30	30	ACEC	
N#Cc1nc(N)ncc1Br	144412192	CULZCJVHQOUNAP-UHFFFAOYSA-N	199.011	0.693	30	30	ACEC	
N#Cc1nccc2c1CCN2	261507729	LPPDDUMDJSVNAS-UHFFFAOYSA-N	145.165	0.921	30	30	ACEC	
C=CCCC1(C(=O)O)CNC1	307646289	BFTPYILNGZCUQQ-UHFFFAOYSA-N	155.197	0.627	30	30	ACEC	
C[C@@H]1C[C@@H](C)OS(=O)(=O)O1	59160223	SNUUNBNYJHRNPG-RFZPGFLSSA-N	166.198	0.445	30	30	ACEC	
CO[C@@H]1C=CC(=O)CO1	39369438	AFMDMDCKEUYPDG-LURJTMIESA-N	128.127	0.114	30	30	ACEC	
C[C@H]1CCCOS(=O)(=O)O1	213341261	FOELWZRXJYBPET-YFKPBYRVSA-N	166.198	0.447	30	30	ACEC	
N#Cc1cc(F)cc(NN)c1	238580045	QDUWUPSQRWAWHH-UHFFFAOYSA-N	151.144	0.983	30	30	ACEC	
CC(C)N1CCCN/C1=N\C#N	39104119	IKLQQWYDTBWRHG-UHFFFAOYSA-N	166.228	0.527	30	30	ACEC	
C=C[C@@H]1CC[C@H](OC=O)[C@H](O)C1	39089678	YJWNLIAMRIUWFT-HLTSFMKQSA-N	170.208	0.875	30	30	ACEC	
CCO[C@H](C#N)[C@H]1CCOC1	85090599	SUWKMRZQXXQNEK-JGVFFNPUSA-N	155.197	0.952	30	30	ACEC	
O=C1CC(C2CC2)=NO1	107217159	ZQNWHKVSUWIRPR-UHFFFAOYSA-N	125.127	0.699	30	30	ACEC	in-vitro
C=C[C@@H](C)CN	53301883	KNDRWHMOJREVPO-RXMQYKEDSA-N	85.150	0.767	30	30	ACEC	
CCOC(=O)[C@@H](C#N)C(=O)CC	104465326	YKUJGCAUKRGXDS-LURJTMIESA-N	169.180	0.668	30	30	ACEC	
N#Cc1c[nH]c2nnnc(Cl)c12	585164138	PDKOIBLESXQRKU-UHFFFAOYSA-N	179.570	0.878	30	30	ACEC	
CC(=O)C#CN(C)C	34545544	SVTALSYYDKRJBC-UHFFFAOYSA-N	111.144	0.098	30	30	ACEC	
C=C[C@H](O)C(=O)OCC	39439198	HMCVHEYVNMVFDP-YFKPBYRVSA-N	130.143	0.096	30	30	ACEC	
C=CC1(CO)CC1	238696023	UCVSBJCBSBDRHR-UHFFFAOYSA-N	98.145	0.945	30	30	ACEC	
Cc1ccc(C#N)c(NN)n1	34100876	XUIXWMLECVAIEB-UHFFFAOYSA-N	148.169	0.547	30	30	ACEC	
C#CC[C@@]1(C(=O)O)CCCO1	306310603	MDFNKHNLBNSJLV-QMMMGPOBSA-N	154.165	0.644	30	30	ACEC	
C#C[C@@H](O)C1CC1	1591484	NFQRIJRWUCDRPN-ZCFIWIBFSA-N	96.129	0.391	30	30	ACEC	
CCOC(=O)[C@@H]1CC[C@H](C#N)N1	39058671	WGPRYWGHOIXWPQ-RQJHMYQMSA-N	168.196	0.194	30	30	ACEC	
CC(=O)N=C(NC(C)C)NC(C)C	39125911	LSQTVUGYSQRCJI-UHFFFAOYSA-N	185.271	0.885	30	30	ACEC	
C=C[C@@H]1CC(=O)C=CN1	104690296	VHKMSGHGUHCVEN-ZCFIWIBFSA-N	123.155	0.617	30	30	ACEC	
CC(C)(C)C(=O)C[N+](=O)[O-]	135982803	BCYLCSLKKORMNV-UHFFFAOYSA-N	145.158	0.878	30	30	ACEC	
CC[C@H](C#N)N1CCOCC1	37357075	NRJBPAIRCLMRGS-MRVPVSSYSA-N	154.213	0.621	30	30	ACEC	
C#CC[C@@H](C)C(=O)OC	75421381	OLKZKTPKVOMJGQ-ZCFIWIBFSA-N	126.155	0.819	30	30	ACEC	in-vitro
N#C[C@@H]1CN2CC[C@H]1C2	84324719	PFAUUHBCMMOTPG-NKWVEPMBSA-N	122.171	0.462	30	30	ACEC	
COC(=O)N1CCC[C@H]1C#N	39087886	XBDFKCSCGXJCGD-LURJTMIESA-N	154.169	0.741	30	30	ACEC	
CO[C@@H](C)CS	146683284	KOSCHUBQMMNSFF-BYPYZUCNSA-N	106.190	0.951	30	30	ACEC	
C#C[C@]1(F)CCOC1	585669941	AFSGWPAKMVGLCS-LURJTMIESA-N	114.119	0.748	30	30	ACEC	
C#CCC(N)CC#C	60206234	POLQVYHRUZUNIZ-UHFFFAOYSA-N	107.156	0.360	30	30	ACEC	in-vitro
Cn1c(C#N)cccc1=O	75524720	WUOWHLOESNJUPI-UHFFFAOYSA-N	134.138	0.257	30	30	ACEC	
C#CCCC(=O)CC(C)=O	39068821	JPJOLOMJDMZHBY-UHFFFAOYSA-N	138.166	0.948	30	30	ACEC	
C#C[C@@]1(OC(N)=O)CCCC[C@H]1O	39094512	MNQJMGOUKMSDLW-VXNVDRBHSA-N	183.207	0.389	30	30	ACEC	
CC1=NN(C)C(=S)[C@H]1C=O	238325761	FVLRLJQKFLAKOU-YFKPBYRVSA-N	156.210	0.450	30	30	ACEC	
C#CC1(C(=O)O)CCC1	253534074	YFBPPOIMRMPOME-UHFFFAOYSA-N	124.139	0.875	30	30	ACEC	
C#CCCC(C)=O	5159511	MQVQPQJPNZJTAY-UHFFFAOYSA-N	96.129	0.989	30	30	ACEC	
CCOC(=O)/C(=N/O)SC	39058353	KWUFIDBPFUUSIN-XQRVVYSFSA-N	163.198	0.700	30	30	ACEC	
C#Cc1ccc(N)nc1F	209813870	SHVDWVRUHODKCF-UHFFFAOYSA-N	136.129	0.784	30	30	ACEC	
C=CCC[S@@](=O)O	38880403	HJTOHPJEGNCMLX-UHFFFAOYSA-N	120.173	0.784	30	30	ACEC	
C#CCn1cc(N)cn1	40539357	DZGQREXEJBZWOH-UHFFFAOYSA-N	121.143	0.099	30	30	ACEC	
CN(C)CCOc1ccc(C#N)nc1	122479419	OOPMGIUOJRKCLV-UHFFFAOYSA-N	191.234	0.894	30	30	ACEC	
C=C(C)C(=O)OCCCCO	1845410	YKXAYLPDMSGWEV-UHFFFAOYSA-N	158.197	0.878	30	30	ACEC	
CC#CC[C@@H](C)O	39336474	IKROQHVDACEGBA-ZCFIWIBFSA-N	98.145	0.781	30	30	ACEC	
O=C[C@@H](O)c1ccccc1	100495574	JCISRQNKHZNVHJ-MRVPVSSYSA-N	136.150	0.919	30	30	ACEC	
C[C@H]1CC(=O)C=CN1	60247212	YDYIQSNDNIDHTG-YFKPBYRVSA-N	111.144	0.451	30	30	ACEC	
O[C@H]1CC[C@H]1S	306973498	XAOHFRSPQOTKFQ-IUYQGCFVSA-N	104.174	0.440	30	30	ACEC	
O=[N+]([O-])c1c[nH]nc1/C=N/O	1043046	HLKYPQJYNAENIG-LZCJLJQNSA-N	156.101	0.126	30	30	ACEC	
O=C[C@H]1CC[C@H](C=O)C1	34265222	JWWOLXQVNVCQSJ-BQBZGAKWSA-N	126.155	0.801	30	30	ACEC	
N/C(COC1CCC1)=N\O	50520616	XFPMEDCHIXBNAS-UHFFFAOYSA-N	144.174	0.302	30	30	ACEC	in-vitro
N#Cc1cc(N)no1	82411872	GTICSFWJWOXIJU-UHFFFAOYSA-N	109.088	0.128	30	30	ACEC	
C#CCC1(C(=O)O)CCOCC1	86336694	ANSBZRZMHXIJAV-UHFFFAOYSA-N	168.192	0.891	30	30	ACEC