smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@H](O)[C@@H]1O[C@@H](O)C=CC1=O	39070587	LINKYLXOXDPZAN-QXRNQMCJSA-N	158.153	-0.790	30	30	ABEC	
C#Cc1nnn(C)n1	307619076	WAMYSKPSDVJWSX-UHFFFAOYSA-N	108.104	-0.809	30	30	ABEC	
COC(=O)C1=CC(=O)C=CC1=O	100083576	LSFYMYHEOPWITI-UHFFFAOYSA-N	166.132	-0.206	30	30	ABEC	
C=CCOC[C@@H](O)CNC(=N)NC#N	33610992	URELKGWOXTZORQ-ZETCQYMHSA-N	198.226	-0.855	30	30	ABEC	
O=C(NO)[C@H]1CCC[C@H]1CO	39065339	FTTZMYIBDQKALX-WDSKDSINSA-N	159.185	-0.100	30	30	ABEC	
C#Cc1cnn(C)c1N	667485670	WBZVQSWDQKBJHH-UHFFFAOYSA-N	121.143	-0.016	30	30	ABEC	
N#CCCNC(=S)NN	104546996	IVDGPASIPOOXNV-UHFFFAOYSA-N	144.203	-0.762	30	30	ABEC	
CC(C)CN/C(N)=N/[N+](=O)[O-]	31334922	WCBSFALVQYJQEM-UHFFFAOYSA-N	160.177	-0.262	30	30	ABEC	
CCN1C[C@H](/C(N)=N/O)CCC1=O	306957692	UHMXMNKCNPVHNF-ZCFIWIBFSA-N	185.227	-0.009	30	30	ABEC	
N/C(=N\O)[C@@H]1CCC(=O)NC1	306941931	HYRKJKLLAADWRX-SCSAIBSYSA-N	157.173	-0.741	30	30	ABEC	
COC(=O)[C@@H](N)CC#N	35322819	PSZRBAMUQMYUBG-BYPYZUCNSA-N	128.131	-0.600	30	30	ABEC	
N#C[C@@H]1CCNC1=O	104631320	CCWGQTWRNZHJPC-BYPYZUCNSA-N	110.116	-0.354	30	30	ABEC	
CC(=O)C(F)([N+](=O)[O-])[N+](=O)[O-]	205004698	GSLIKUPYMPIFFI-UHFFFAOYSA-N	166.064	-0.248	30	30	ABEC	
N#CCC(=O)OCCN	238590469	AYCPVIGEKOYHIM-UHFFFAOYSA-N	128.131	-0.598	30	30	ABEC	
Cn1cncc1/C(N)=N/O	35051544	CADZVMAAIASOMM-UHFFFAOYSA-N	140.146	-0.485	30	30	ABEC	in-vitro
O=S(=O)(O)C[C@@H](O)CS	33505996	PTDRUEDSEVLCBO-VKHMYHEASA-N	172.227	-0.835	30	30	ABEC	
C=C[C@]1(O)CCNC1	83813387	UNHSJMFKUVVKAW-LURJTMIESA-N	113.160	-0.103	30	30	ABEC	
CC(=O)O[N+](=O)[O-]	31483390	JCZMXVGQBBATMY-UHFFFAOYSA-N	105.049	-0.259	30	30	ABEC	
N/C(=N\O)[C@@H]1CCCO1	83710180	BUJKKJPAYVBEFR-BYPYZUCNSA-N	130.147	-0.088	30	30	ABEC	in-vitro
C=C[C@H](N)C(=O)OC	36419595	ZAPSZMYDFDVSLO-BYPYZUCNSA-N	115.132	-0.327	30	30	ABEC	
C#C[C@@H](O)CC(=O)O	104719328	ROBNOQIXEHAIPS-SCSAIBSYSA-N	114.100	-0.545	30	30	ABEC	
N/C(COC[C@H]1CCCO1)=N\O	19430896	NOHMSOBONIVPAJ-ZCFIWIBFSA-N	174.200	-0.072	30	30	ABEC	
N#CCCN(CCC#N)C[C@@H](O)CO	31361082	GAPDHXRQKMUCKH-SECBINFHSA-N	197.238	-0.531	30	30	ABEC	
C[S+](C)CC[C@@H](O)C(=O)O	62592138	BEBZGOSIJCIAKQ-RXMQYKEDSA-O	165.234	-0.300	30	30	ABEC	in-vitro
C=CC[C@@H](NC=O)C(=O)OC	38301502	DCPAYKVXCJTCPM-ZCFIWIBFSA-N	157.169	-0.150	30	30	ABEC	
CC(C)N1CCO[C@H](/C(N)=N/O)C1	95942426	WZSVCPOWJUYZGQ-ZETCQYMHSA-N	187.243	-0.158	30	30	ABEC	in-vitro
CC(=O)N1CCOC[C@H]1C#N	21995418	BMRVQEHVRYXQFA-SSDOTTSWSA-N	154.169	-0.243	30	30	ABEC	
CC(=O)NC(C)(C)/C(N)=N\O	41043247	QFKDBLSOINTUPV-UHFFFAOYSA-N	159.189	-0.353	30	30	ABEC	in-vitro
SC1NC(S)NC(S)N1	136194214	QEEYDEOFDJWDKU-UHFFFAOYSA-N	183.327	-0.591	30	30	ABEC	
CCn1cc(/N=C(/N)NN)cn1	82955490	WKJLJJBVRKQIRQ-UHFFFAOYSA-N	168.204	-0.688	30	30	ABEC	
CS(=O)(=O)O[C@@H]1COC(=O)O1	306435294	BICWFTYESQRFIY-GSVOUGTGSA-N	182.153	-0.545	30	30	ABEC	
CC(=O)C1=C(O)C(=O)NC1	39069095	ZKPOEXRXAATQBO-UHFFFAOYSA-N	141.126	-0.483	30	30	ABEC	
C[C@]1(C=O)CO1	6032135	ARDBEZFTUVBDOJ-BYPYZUCNSA-N	86.090	-0.026	30	30	ABEC	
O=C1ONN2CCSC[C@@H]12	39058157	DGUUMCGYFYTZQY-BYPYZUCNSA-N	160.198	-0.620	30	30	ABEC	
CC=NNC(=N)N	263607465	RZBSYVZCDZQFDT-UHFFFAOYSA-N	100.125	-0.525	30	30	ABEC	
N=C(N)CS	5178410	UFBPLMUNCVFBOH-UHFFFAOYSA-N	90.151	-0.148	30	30	ABEC	
CC(=O)[C@@H](C)OS(C)(=O)=O	2033736	NJALXZJZDUWKRL-RXMQYKEDSA-N	166.198	-0.060	30	30	ABEC	
Cc1nc(N)nc(O)c1C#N	39048702	GTDONYNJZRYIJL-UHFFFAOYSA-N	150.141	-0.056	30	30	ABEC	
C[C@H](O)/C=C/[C@@](O)(CO)[C@@H]1O[C@@H]1C	14857338	ZXCYAEKEHIEQHD-YKWSYBCASA-N	188.223	-0.566	30	30	ABEC	
CCN(O)C(=O)CN(C)C	39079597	VCJKYCGJKSKTLH-UHFFFAOYSA-N	146.190	-0.214	30	30	ABEC	
N#Cc1cn(CCO)nc1N	68576917	NJSHYZTVFYAKDL-UHFFFAOYSA-N	152.157	-0.671	30	30	ABEC	in-vitro
C#CC[C@H](O)C(=O)O	78749486	ZSZOFTSMZOGZGN-BYPYZUCNSA-N	114.100	-0.545	30	30	ABEC	in-vitro
N/C(CN1CCCCC1=O)=N\O	238548086	MWEUYRGOTLZLHY-UHFFFAOYSA-N	171.200	-0.255	30	30	ABEC	
CSc1[nH]c(=O)[nH]c(=O)c1C#N	124407	RFZRJMXJZJNJGA-UHFFFAOYSA-N	183.192	-0.343	30	30	ABEC	
CCOC(=O)[C@@H](C#N)N=C(C#N)C#N	34107967	KKUPUMLOWBZQHH-SSDOTTSWSA-N	190.162	-0.070	30	30	ABEC	
C=C[C@H]1C[C@H](C(N)=O)C(=O)N1	33605869	XHRGUQBJMOCCMF-CRCLSJGQSA-N	154.169	-0.838	30	30	ABEC	
C#CCCN1CCC(=O)NC1=O	86786245	GEUYYQXZNIHFSK-UHFFFAOYSA-N	166.180	-0.048	30	30	ABEC	
N#C[C@H]1CCNC1=O	104631325	CCWGQTWRNZHJPC-SCSAIBSYSA-N	110.116	-0.354	30	30	ABEC	
COC(OC)/C(C)=N/NC(N)=S	4300286	GKZSGIMMURHJRR-XBXARRHUSA-N	191.256	-0.186	30	30	ABEC	
CN/N=C1/CSC(=O)N1	39058887	JIJVFPBIPCRKTE-UHFFFAOYSA-N	145.187	-0.024	30	30	ABEC	
C[C@H]1CNC[C@@H](C#N)O1	87204527	IDNDNHKBJHXYGF-NTSWFWBYSA-N	126.159	-0.113	30	30	ABEC	
C#CCOC(=O)C#CC(=O)OCC#C	5409673	VKORBUAULXCWCB-UHFFFAOYSA-N	190.154	-0.657	30	30	ABEC	
N#CCC[C@@H]1NC(=O)NC1=O	2569733	MMDZBDLRGFUSSP-BYPYZUCNSA-N	153.141	-0.502	30	30	ABEC	
CCCO/N=C(\C#N)C(N)=O	205023635	SKLYEDTUOCFWNZ-WEVVVXLNSA-N	155.157	-0.222	30	30	ABEC	
N/C(=N/O)[C@H]1CN2CCC[C@H]2CO1	85791617	NUJDTUCTLNPQAS-NKWVEPMBSA-N	185.227	-0.404	30	30	ABEC	
C#CCOC(=O)ON1C(=O)CCC1=O	106404956	LLKBWEDCWCHGMC-UHFFFAOYSA-N	197.146	-0.163	30	30	ABEC	
C[C@@H]1O[C@]1(C#N)CO	39132092	GOJMNVXAWCLOLN-CRCLSJGQSA-N	113.116	-0.340	30	30	ABEC	
NS(=O)(=O)CC[C@H]1CO1	216467285	BHNHLIPWDRQNFK-BYPYZUCNSA-N	151.187	-0.936	30	30	ABEC	
CN(C)CCN(C)CC=O	39079358	VEYLTLSGDPYATE-UHFFFAOYSA-N	144.218	-0.321	30	30	ABEC	
C=C[C@@H](O)C(=O)O	5157993	VBWPSWWDYVWZKA-GSVOUGTGSA-N	102.089	-0.382	30	30	ABEC	in-vitro
C#Cc1cc(N)nc(N)n1	39049072	XIAQFFZTZBUSDT-UHFFFAOYSA-N	134.142	-0.378	30	30	ABEC	
C#CCNOC	34345287	ZASMLRQHNBWZRU-UHFFFAOYSA-N	85.106	-0.229	30	30	ABEC	
C[C@H](NCCS)C(=O)O	39072898	QZQVQJZBWDIQCP-BYPYZUCNSA-N	149.215	-0.021	30	30	ABEC	
C=C1NC(=O)[C@H]2C[C@H](C#N)[C@H]1N2C	100083722	SNLBSDOHXWPPFR-PRJMDXOYSA-N	177.207	-0.158	30	30	ABEC	
COC(C#CC=O)OC	34454787	AZUPMGATAFNDHY-UHFFFAOYSA-N	128.127	-0.192	30	30	ABEC	
C#C[C@@H]1CC(C(=O)OC)=NN1	39057581	WQEWVEHUSLBGAI-RXMQYKEDSA-N	152.153	-0.490	30	30	ABEC	
N#C[C@H]1CN1C(N)=O	5191860	RMSRKYVNQYEPHO-NSJQTVLISA-N	111.104	-0.727	30	30	ABEC	
COC(=O)N(C)CC=O	39077932	IFDYYXBLTMOIOS-UHFFFAOYSA-N	131.131	-0.117	30	30	ABEC	
O=C1NC(=O)[C@@H](S)N1	39132612	QUTMDJBHOCRZIW-UWTATZPHSA-N	132.144	-0.918	30	30	ABEC	
CN/C(=N/C#N)NC[C@@H]1CCCO1	4290349	LNHAKIFYOPLTHG-ZETCQYMHSA-N	182.227	-0.189	30	30	ABEC	
C[C@@H](C#N)NCCNCCN	19360848	OSVDRMKFBHBNHF-ZETCQYMHSA-N	156.233	-0.964	30	30	ABEC	
O[C@]1([C@@H]2CO2)CCOC1	722199401	LURHYISRNFUMCV-NTSWFWBYSA-N	130.143	-0.463	30	30	ABEC	
C[C@@H](S)C(N)=O	34102126	YDBVCFUMMUNSRW-UWTATZPHSA-N	105.162	-0.210	30	30	ABEC	
C#C[C@H](N)[C@H](C)OC	86576261	REQJDKXJYIQOHX-WDSKDSINSA-N	113.160	-0.018	30	30	ABEC	
C=C(CN)C(=O)O	13355693	OCPSIAGMBHRUKQ-UHFFFAOYSA-N	101.105	-0.414	30	30	ABEC	
C#CC[C@H](O)C(=O)OCC	22004573	QHSXWCWVPSBMHG-LURJTMIESA-N	142.154	-0.066	30	30	ABEC	
CC(=O)CC(=O)NO	39068026	VCWRWMWHBSZKPM-UHFFFAOYSA-N	117.104	-0.529	30	30	ABEC	
CC(=O)CC(=O)OC[C@@H]1CO1	38636083	QOJCSHDIADEFAZ-LURJTMIESA-N	158.153	-0.093	30	30	ABEC	
ON=C1COC1	66309444	HRTZAWWDEKUQSN-UHFFFAOYSA-N	87.078	-0.153	30	30	ABEC	
N#Cc1ccc(O)c[n+]1[O-]	39050011	PSUHUILDNJONCJ-UHFFFAOYSA-N	136.110	-0.103	30	30	ABEC	
C#CCS(=O)(=O)CC#C	34539858	RJAQXMAQJDHOSH-UHFFFAOYSA-N	142.179	-0.332	30	30	ABEC	
CCN(CC)CC(=O)NO	39079538	CHIGXTOGRWRITP-UHFFFAOYSA-N	146.190	-0.166	30	30	ABEC	
Cc1cnc(C#N)c(N)[n+]1[O-]	39048642	YHSWGWIYDBYBST-UHFFFAOYSA-N	150.141	-0.523	30	30	ABEC	
N[C@H](CS)[C@H](N)CS	34238204	GSIRDVJGELFZCO-QWWZWVQMSA-N	152.288	-0.499	30	30	ABEC	
N#Cc1c[nH]c(=O)cc1O	33961385	YQAJUEYKLZAWPQ-UHFFFAOYSA-N	136.110	-0.048	30	30	ABEC	
C=C[C@H]1OC[C@@H](O)CO1	111863884	RCORSHSFJCXHTF-IZLXSQMJSA-N	130.143	-0.094	30	30	ABEC	
C#C[C@]1(O)CCCN(C)C1=O	215763697	BCMVNFPVKGHFCB-QMMMGPOBSA-N	153.181	-0.397	30	30	ABEC	
C/C(=N\O)C(=O)O	12495959	MVGBKLTYYAYYGY-DUXPYHPUSA-N	103.077	-0.079	30	30	ABEC	endogenous,in-man
CON=C[C@@H]1C=NNC1=O	254762679	JILSJCGSBGHKRN-BYPYZUCNSA-N	141.130	-0.650	30	30	ABEC	
N#C[C@]1(CO)CCOC1	85893150	HGOJBWWYIBUZOK-LURJTMIESA-N	127.143	-0.091	30	30	ABEC	
COC(=O)[C@](C)(N)CS	34075521	KHCNYFGFJOBTEL-RXMQYKEDSA-N	149.215	-0.193	30	30	ABEC	
C/N=C1\N(C)CCN1N	104531363	GSRRYPNQULOTGK-FNORWQNLSA-N	128.179	-0.907	30	30	ABEC	
O=[N+]([O-])C/C=N/O	39205777	FYFYCAVDUPOEOO-HNQUOIGGSA-N	104.065	-0.277	30	30	ABEC	
C#CCN1CC[C@@H](O)C1	39073865	HNZAITVCMOWUMH-SSDOTTSWSA-N	125.171	-0.314	30	30	ABEC	
O=C1C=C[C@@H]2OC[C@H]1O2	22061529	LCOGJKFAVXDKBI-PHDIDXHHSA-N	126.111	-0.133	30	30	ABEC	in-vitro
CC#CC[C@H](N)CO	70884454	SCELGGPWOLAFFS-LURJTMIESA-N	113.160	-0.281	30	30	ABEC	
CN(C)CC#CC(=O)O	34462894	GPOHHJPOQPILBS-UHFFFAOYSA-N	127.143	-0.364	30	30	ABEC	in-vitro
COC(=O)[C@@H]1COCCN1CCC#N	95883288	JPRNTHFKSNGLBR-QMMMGPOBSA-N	198.222	-0.226	30	30	ABEC	
O=C1C=CC(=O)C2=C1OCCO2	104679773	GZHGBCNREDASAP-UHFFFAOYSA-N	166.132	-0.047	30	30	ABEC	
CNC(=O)O/N=C(\C)S(C)(=O)=O	104403013	JOGROKZYIZCLEH-QPJJXVBHSA-N	194.212	-0.280	30	30	ABEC	
O=CN1CCN(CCS)CC1	39113907	VYHIASUJYCUHOC-UHFFFAOYSA-N	174.269	-0.310	30	30	ABEC	
CCC(=O)/C=C1\NC[C@H](C)NC1=O	100267608	FPIPHEAEXNBSOF-OJYYCGRUSA-N	182.223	-0.043	30	30	ABEC	
C=C[C@@H](N)C(=O)OC	36419594	ZAPSZMYDFDVSLO-SCSAIBSYSA-N	115.132	-0.327	30	30	ABEC	
C#C[C@@H]1[C@@H](O)OC(=O)[C@H]1C	256015304	ZEJNALGYAIIPJW-VPLCAKHXSA-N	140.138	-0.253	30	30	ABEC	
COC(=O)[C@@H](N)CCS	37737444	GPBQMUGQGMBCNZ-BYPYZUCNSA-N	149.215	-0.193	30	30	ABEC	
CC(=O)N(C)CC#N	45049098	QITPLPZRGCEKHE-UHFFFAOYSA-N	112.132	-0.012	30	30	ABEC	
C[C@H]1O[C@]1(C#N)CO	39132090	GOJMNVXAWCLOLN-RFZPGFLSSA-N	113.116	-0.340	30	30	ABEC	
CC1(C)CN(C/C(N)=N\O)CCO1	36232592	GYQHMOODIBYUAH-UHFFFAOYSA-N	187.243	-0.156	30	30	ABEC	in-vitro
CC(=O)Nn1cnc(=O)c(C#N)c1	1142	WMJNWYCBXNTPQN-UHFFFAOYSA-N	178.151	-0.795	30	30	ABEC	in-man
N#Cc1nonc1[N+](=O)[O-]	5287033	KZJPNMYLWXNBBL-UHFFFAOYSA-N	140.058	-0.151	30	30	ABEC	in-vitro
CON=C[C@@H]1C(=O)NN=C1C	307863981	OCQKPIBUGFFOPC-YFKPBYRVSA-N	155.157	-0.260	30	30	ABEC	
C[C@H]1O[C@@]1(C#N)CO	39132087	GOJMNVXAWCLOLN-UHNVWZDZSA-N	113.116	-0.340	30	30	ABEC	
CN1C(=O)C/C(=N\O)N(C)C1=O	86442	RTHHBQWWMYIBGA-QPJJXVBHSA-N	171.156	-0.312	30	30	ABEC	
C=CCS(=O)(=O)NC	34127582	MJHNRAISAMBLTM-UHFFFAOYSA-N	135.188	-0.278	30	30	ABEC	in-vitro
CN(C)CC#CCN1CCNCC1	39114301	ZROREGNEXKZZGX-UHFFFAOYSA-N	181.283	-0.543	30	30	ABEC	
C[C@H]1C(=O)N(O)CC(=O)N1C	39113646	HXHSIWZUXFLZGH-BYPYZUCNSA-N	158.157	-0.935	30	30	ABEC	
C#CC[C@H](O)CO	34285807	AITIYGVGTCTFFC-YFKPBYRVSA-N	100.117	-0.637	30	30	ABEC	
NC(=O)/C(CCCCC(=O)O)=N\O	4361592	SZQJESSJOXTMGV-UITAMQMPSA-N	188.183	-0.053	30	30	ABEC	
COC(=O)COS(C)(=O)=O	5997040	FLDKUAVFNVBXIN-UHFFFAOYSA-N	168.170	-0.864	30	30	ABEC	
CC1=NNC(=O)[C@@H]1C=NO	254507646	DAYGIUIWSBPBJU-SCSAIBSYSA-N	141.130	-0.432	30	30	ABEC	
CN(C)/N=C/N(C)C(N)=O	90501448	YHAOVLCTSTUFIK-QPJJXVBHSA-N	144.178	-0.498	30	30	ABEC	
C[C@H](C#N)S(N)(=O)=O	43518027	UUVAMAVZNZLSMI-GSVOUGTGSA-N	134.160	-0.813	30	30	ABEC	
C=CCC1(O)CNC1	86716132	YRRFDOIRSGIAAC-UHFFFAOYSA-N	113.160	-0.103	30	30	ABEC	
CCN1C[C@@H](/C(N)=N/O)CCC1=O	306957691	UHMXMNKCNPVHNF-LURJTMIESA-N	185.227	-0.009	30	30	ABEC	
C=C1C(=O)NC(=O)[C@H]1CCC(=O)O	5157447	HWRKHCHRWDVQPP-YFKPBYRVSA-N	183.163	-0.320	30	30	ABEC	
N#Cc1nnc(N)o1	39118316	LFUREFHSSJAYRO-UHFFFAOYSA-N	110.076	-0.477	30	30	ABEC	
O=CN[C@@H](CS)C(=O)O	5178922	JTGVRUVUKGUTRL-VKHMYHEASA-N	149.171	-0.885	30	30	ABEC	endogenous,in-vitro
COC[C@](C)(C=O)CO	33608443	IGLBINVHKGTFGH-ZCFIWIBFSA-N	132.159	-0.170	30	30	ABEC	
N#C[C@]12CCCCN1CCNC2=O	39114179	BGECCVTYLNSNPK-VIFPVBQESA-N	179.223	-0.136	30	30	ABEC	
C[C@H](O)C#CCO	6019983	WYMDIPTZPQAKJW-YFKPBYRVSA-N	100.117	-0.637	30	30	ABEC	
NC1=C(S)S[C@@H](N)C1=O	138037413	FEKJFMICOKRICR-GSVOUGTGSA-N	162.239	-0.355	30	30	ABEC	
COC1=CC(=O)CN(C(C)=O)C1	39072549	ADFUUJFKWKCFFH-UHFFFAOYSA-N	169.180	-0.052	30	30	ABEC	
CC1=NOC(=O)/C1=C\NCCO	39113355	PVAJRHJODSJGBR-XQRVVYSFSA-N	170.168	-0.615	30	30	ABEC	
C#C[C@@H](N)COC	83946448	SFCJZXPSCKHLPU-RXMQYKEDSA-N	99.133	-0.407	30	30	ABEC	
COC(=O)C1=C(O)NCCC1=O	140396663	CJEQARXAULZXFC-UHFFFAOYSA-N	171.152	-0.509	30	30	ABEC	
C[C@@H](C#N)NCCO	20177364	PTGCLXJVRRGUAP-YFKPBYRVSA-N	114.148	-0.520	30	30	ABEC	in-vitro
C[C@@H](C#N)NCCCO	20177375	AWJYUIKIPFZJEV-LURJTMIESA-N	128.175	-0.130	30	30	ABEC	in-vitro
C#CCN1CCOCCC1=O	307568668	UJABCKZNIULTML-UHFFFAOYSA-N	153.181	-0.132	30	30	ABEC	
CC[C@@H]1S/C(=N/N)NC1=O	5599396	BTSRCDMTHAXBHS-VKHMYHEASA-N	159.214	-0.142	30	30	ABEC	
C1NSNC[C@H]2O[C@@H]12	39132117	KSHOUEQRGLVSBX-ZXZARUISSA-N	132.188	-0.490	30	30	ABEC	
C=CCOC(=O)CN	44709681	PNEADEFBQNPUOW-UHFFFAOYSA-N	115.132	-0.326	30	30	ABEC	
NC1=N[C@H](S)N=C2N=CN=C12	238618819	RVOKLNDMTBJZOC-YFKPBYRVSA-N	167.197	-0.548	30	30	ABEC	
O=CCC[N+](=O)[O-]	34064385	ZDNMMFBOBJVNPU-UHFFFAOYSA-N	103.077	-0.148	30	30	ABEC	
CC(=O)C1=C(O)[C@H](C)NC1=O	4786341	RRIKLNGQMTWPLJ-VKHMYHEASA-N	155.153	-0.094	30	30	ABEC	
COC[C@@](C)(C=O)CO	33608444	IGLBINVHKGTFGH-LURJTMIESA-N	132.159	-0.170	30	30	ABEC	
CN1CCO[C@H](/C(N)=N\O)C1	85791619	BQADMABGZFUHNK-YFKPBYRVSA-N	159.189	-0.937	30	30	ABEC	in-vitro
CC(=O)/C(C=O)=N/N	39067245	KNJWBTKWLWPEHU-GQCTYLIASA-N	114.104	-0.911	30	30	ABEC	
C#C[C@H](N)COC	83946449	SFCJZXPSCKHLPU-YFKPBYRVSA-N	99.133	-0.407	30	30	ABEC	
C#CCCN=[S@@](C)(N)=O	404582035	GWLOXRZSJUBGHA-SECBINFHSA-N	146.215	-0.019	30	30	ABEC	
N#Cc1cc2c([nH]c1=O)CCNC2	82399184	GSVRQIWIPOMDRZ-UHFFFAOYSA-N	175.191	-0.108	30	30	ABEC	
C=NC(N)=O	5158068	DSKJXGYAJJHDOE-UHFFFAOYSA-N	72.067	-0.234	30	30	ABEC	
CC(=O)Nc1c(C#N)c(C#N)cn1N	39128735	LRDQVYKMGAXINB-UHFFFAOYSA-N	189.178	-0.096	30	30	ABEC	
C=C(C)COC[C@@H](O)CO	5158301	HALWGCIWQTXDID-ZETCQYMHSA-N	146.186	-0.068	30	30	ABEC	
O=C1C=CS(=O)(=O)C1	36455589	CHGIHNHFMQGPDX-UHFFFAOYSA-N	132.140	-0.502	30	30	ABEC	
NCCNCCS	33943370	ISADKHQORCWQLD-UHFFFAOYSA-N	120.221	-0.536	30	30	ABEC	
N#C/C=N/N1CCOC(=O)C1	39136756	YZXGXETZIHKJCJ-KRXBUXKQSA-N	153.141	-0.645	30	30	ABEC	
C=C[C@@H]1C[C@H](C(N)=O)C(=O)N1	2560256	XHRGUQBJMOCCMF-RFZPGFLSSA-N	154.169	-0.838	30	30	ABEC	
O=C[C@H]1C[C@H]2COCCN2O1	39063092	YJBUFFFCLYRRGQ-NKWVEPMBSA-N	157.169	-0.410	30	30	ABEC	
C=CCS(=O)(=O)CCN	58249766	MUYJHTAIMYCTET-UHFFFAOYSA-N	149.215	-0.454	30	30	ABEC	in-vitro
Cc1nc(N)nc(N)c1C#N	13212650	ROEHHIZFOGEJRN-UHFFFAOYSA-N	149.157	-0.179	30	30	ABEC	
NC(N)=Nc1ccncc1	13436465	KYWBDNUGPOARAZ-UHFFFAOYSA-N	136.158	-0.014	30	30	ABEC	
N=C(N=C(N)N)Nc1nccs1	20459028	QYTORGOOJMNRFB-UHFFFAOYSA-N	184.228	-0.237	30	30	ABEC	
O=C1[C@@H]2CCCN2C(=O)N1O	39115611	HXMVFCUTJJVSRF-BYPYZUCNSA-N	156.141	-0.198	30	30	ABEC	
C#C[C@@H](N)[C@H](C)OC	86576258	REQJDKXJYIQOHX-NTSWFWBYSA-N	113.160	-0.018	30	30	ABEC	
Cn1ncnc1C#N	83267234	ARRRWINELAZXJH-UHFFFAOYSA-N	108.104	-0.313	30	30	ABEC	
N#C[C@@H](N)C[C@H]1CCNC1	261112487	HHPCRHJORQAUGL-RQJHMYQMSA-N	139.202	-0.163	30	30	ABEC	
Cn1nc(CO)cc1C#N	147876008	DDUOBPOVOYJLEI-UHFFFAOYSA-N	137.142	-0.216	30	30	ABEC	
OC(O)CCS	34179198	FGDXAAZWIIJTON-UHFFFAOYSA-N	108.162	-0.383	30	30	ABEC	
C#CCNCCO	20033521	VNZRQMZOCPCQFL-UHFFFAOYSA-N	99.133	-0.799	30	30	ABEC	
C#CCO/N=C(\C#N)C(N)=O	196493333	YFQZAEFPICDATH-WEVVVXLNSA-N	151.125	-0.999	30	30	ABEC	
CN1C[C@H](/C(N)=N/O)CCC1=O	306936921	FLAXZPPGRKJJML-RXMQYKEDSA-N	171.200	-0.399	30	30	ABEC	
N#C/N=C1/COCCN1	34385360	OWGCMGRMXGZOLM-UHFFFAOYSA-N	125.131	-0.514	30	30	ABEC	
C#C[C@@H]1CN[C@H](C#C)CN1	39049121	OUQCVEMTNBWUFO-HTQZYQBOSA-N	134.182	-0.817	30	30	ABEC	
C[C@@H](C#N)ON	86335625	IIWLQRSHRAWFNC-VKHMYHEASA-N	86.094	-0.211	30	30	ABEC	
CCOC(=O)C#CCN	95883834	NQCYDACYMXBVAN-UHFFFAOYSA-N	127.143	-0.488	30	30	ABEC	
COC[C@@H](OC)[C@H](OC)[C@@H](O)C=O	138487952	UHYJVYBTUSVNQF-XLPZGREQSA-N	192.211	-0.777	30	30	ABEC	
C#CCN=[S@@](C)(N)=O	404637367	JSUUHUVASJPWKC-MRVPVSSYSA-N	132.188	-0.409	30	30	ABEC	
C=C(CS(C)(=O)=O)C(=O)O	138807149	JACQYTVECSRBLL-UHFFFAOYSA-N	164.182	-0.328	30	30	ABEC	
C#CCNN	34588915	CYCYZHMUOSKYBG-UHFFFAOYSA-N	70.095	-0.917	30	30	ABEC	in-vitro
CN1C(=O)C/C(=N\N)N(C)C1=O	145629328	NKLILMZCEJZRCG-XBXARRHUSA-N	170.172	-0.828	30	30	ABEC	
CCB1OC(=O)CN(C)CC(=O)O1	238242837	RJCZKABCTJHJGQ-UHFFFAOYSA-N	184.988	-0.474	30	30	ABEC	
CNC(=O)[C@@H]1C[C@H](S)CN1C	39116224	GWKDDULOUSDJAV-WDSKDSINSA-N	174.269	-0.265	30	30	ABEC	
C#CCC[C@@H](O)C(=O)O	78749669	PKXWMAGZVOBKLF-RXMQYKEDSA-N	128.127	-0.155	30	30	ABEC	
CCC(N)(C=O)C=O	60117116	FENHBDKJBXOUQP-UHFFFAOYSA-N	115.132	-0.508	30	30	ABEC	
C[C@H](C#N)NCCO	20177361	PTGCLXJVRRGUAP-RXMQYKEDSA-N	114.148	-0.520	30	30	ABEC	in-vitro
NCCC#CC(=O)O	199194164	VZUDEFQCECGEBB-UHFFFAOYSA-N	113.116	-0.577	30	30	ABEC	
N#C[C@@]12CNC[C@H]1CS(=O)(=O)C2	675050805	MYASLEAUTLQVRZ-BQBZGAKWSA-N	186.236	-0.856	30	30	ABEC	
C=CCN1C(=O)[C@H](C)NC(=O)[C@H]1C	39114336	ZAKWKBMCCAHXII-NKWVEPMBSA-N	182.223	-0.092	30	30	ABEC	
CC(=O)N[C@H](CCS)C(=O)O	5138205	REYLLNRLWCBKCM-RXMQYKEDSA-N	177.225	-0.104	30	30	ABEC	
CC(=O)N(CC#N)CC(=N)N	39080542	CEAZISAMIJDBDN-UHFFFAOYSA-N	154.173	-0.706	30	30	ABEC	
C=C(C)CS(N)(=O)=O	59371204	IRZZDMCHRRNYHD-UHFFFAOYSA-N	135.188	-0.149	30	30	ABEC	in-vitro
CC1=C[C@H](O)[C@H]2O[C@H]2C1=O	5767386	WCZPXJJNPSYRIV-JHYUDYDFSA-N	140.138	-0.356	30	30	ABEC	
C=CCCN1C(=O)[C@H](OC)[C@@H]1C=O	39090163	NDBORUNAOVWAHZ-JGVFFNPUSA-N	183.207	-0.013	30	30	ABEC	
O=[N+]([O-])N=C1NCCCCN1	31879704	IIUAUCCKFFABTQ-UHFFFAOYSA-N	158.161	-0.493	30	30	ABEC	
C#CC(C)(C)NS(C)(=O)=O	78474635	LHVASHXUILZVQA-UHFFFAOYSA-N	161.226	-0.053	30	30	ABEC	in-vitro
N#C[C@H]1CNC(=O)O1	39244249	BJMSENVBJXEWRK-VKHMYHEASA-N	112.088	-0.382	30	30	ABEC	
Cn1cc(C=NNC(N)=S)cn1	252447842	PNVMXCWPCKOFKI-UHFFFAOYSA-N	183.240	-0.413	30	30	ABEC	
C[C@@H]1C(=O)N(O)[C@H](C)C(=O)N1O	39290327	KFDITQPHDNTUMW-QWWZWVQMSA-N	174.156	-0.787	30	30	ABEC	
COC(=O)[C@H](N)CC#N	35322816	PSZRBAMUQMYUBG-SCSAIBSYSA-N	128.131	-0.600	30	30	ABEC	
O=C1C=CC(=O)[C@@H]2O[C@H]12	5133135	XQUCGJMSQRPJEX-OLQVQODUSA-N	124.095	-0.538	30	30	ABEC	
C#C[C@H](N)CCCN	5112423	UCVFVKMHFQZVNZ-LURJTMIESA-N	112.176	-0.314	30	30	ABEC	
C1NSNC[C@@H]2O[C@@H]12	39132119	KSHOUEQRGLVSBX-IMJSIDKUSA-N	132.188	-0.490	30	30	ABEC	
CCN1CCN(C/C(N)=N/O)CC1	19428479	SHMCTNCANOVUMI-UHFFFAOYSA-N	186.259	-0.630	30	30	ABEC	
N#C[C@H]1C[C@H](O)[C@@H](CO)O1	137398050	FXOCGLGSNBTIAA-NGJCXOISSA-N	143.142	-0.979	30	30	ABEC	
C#Cc1cnnn1C	128809407	AHIZHCUVDSNHBT-UHFFFAOYSA-N	107.116	-0.204	30	30	ABEC	
C#CCCNN	130965391	NETYPGJDRASSEG-UHFFFAOYSA-N	84.122	-0.527	30	30	ABEC	
N#C[C@H](N)C[C@H]1CCNC1	261112486	HHPCRHJORQAUGL-RNFRBKRXSA-N	139.202	-0.163	30	30	ABEC	
CN1C(=O)C(C=NO)C(=O)N(C)C1=O	254590412	UCIBYFRLVHWZCO-UHFFFAOYSA-N	199.166	-0.887	30	30	ABEC	
C#C[C@H]1C[C@@H](O)CC(=O)O1	39049482	NSADANPRADMZTL-RITPCOANSA-N	140.138	-0.314	30	30	ABEC	
C#CCC[C@@H](N)C(=O)OC	69553380	CKXQBVBKCXXYRU-ZCFIWIBFSA-N	141.170	-0.100	30	30	ABEC	
N#C[C@@H](N)C[C@@H]1CCNC1	261112484	HHPCRHJORQAUGL-BQBZGAKWSA-N	139.202	-0.163	30	30	ABEC	
CON=C[C@H]1C=NNC1=O	254762680	JILSJCGSBGHKRN-SCSAIBSYSA-N	141.130	-0.650	30	30	ABEC	
C#CCC[C@H](O)CN	84991328	JUUPISMKQGJUEL-LURJTMIESA-N	113.160	-0.281	30	30	ABEC	in-vitro
N#CCC[C@H]1NC(=O)NC1=O	13549139	MMDZBDLRGFUSSP-SCSAIBSYSA-N	153.141	-0.502	30	30	ABEC	
CC1=[N+]([O-])CC(=O)NC1(C)C	196204472	HSKMCYDXWOHQHT-UHFFFAOYSA-N	156.185	-0.134	30	30	ABEC	
COS(=O)(=O)c1cnn(C)c1	306292540	SMWPVCXKXUGUFJ-UHFFFAOYSA-N	176.197	-0.245	30	30	ABEC	
CS(=O)(=O)OCC(=O)O	1615364	RRFDQGMDVFAAGT-UHFFFAOYSA-N	154.143	-0.953	30	30	ABEC	
Cn1ncc2c(=O)n(CC#N)cnc21	70124841	FJPBUXXWZHXPSF-UHFFFAOYSA-N	189.178	-0.346	30	30	ABEC	
Cn1nnc(CS)n1	216248372	UOTIJOWDPCPZJN-UHFFFAOYSA-N	130.176	-0.360	30	30	ABEC	
CN(C)/C=N/CCCO	39077812	YTFAOVAQZKEUNL-VOTSOKGWSA-N	130.191	-0.041	30	30	ABEC	
NC(CS)(CS)C(=O)O	17353835	OSEBMSRASQBSQG-UHFFFAOYSA-N	167.255	-0.372	30	30	ABEC	
CCOC(=O)[C@H](C#N)N=C(C#N)C#N	34107968	KKUPUMLOWBZQHH-ZETCQYMHSA-N	190.162	-0.070	30	30	ABEC	
C=C1C[C@@]1(N)C(=O)O	21989345	AYFKWHBRFGUCSH-YFKPBYRVSA-N	113.116	-0.272	30	30	ABEC	
N#Cc1cc(N)cnn1	260839264	YHUPAJTUSWPCPF-UHFFFAOYSA-N	120.115	-0.070	30	30	ABEC	
C[C@@H]1OC[C@H](O)[C@@H](C=O)O1	31332967	HVAFLFRNUVFTBL-NGJCXOISSA-N	146.142	-0.692	30	30	ABEC	
N#Cc1ncc(NC=O)cn1	39053102	VBSQLSMUSVYUKW-UHFFFAOYSA-N	148.125	-0.083	30	30	ABEC	
O=C1C=CC(=O)[C@H]2O[C@H]12	100487405	XQUCGJMSQRPJEX-PHDIDXHHSA-N	124.095	-0.538	30	30	ABEC	
Cc1nc(C#N)c(C(N)=O)[nH]1	39132614	ZOPQMQFQTVMHHA-UHFFFAOYSA-N	150.141	-0.311	30	30	ABEC	
CCOC(=O)C[C@H](N)C#N	85628719	RUJQQTHEMJSOBI-YFKPBYRVSA-N	142.158	-0.210	30	30	ABEC	
CC(C(=O)O)=[N+](C)[O-]	104729020	JUXKFNHNUADUBJ-UHFFFAOYSA-N	117.104	-0.328	30	30	ABEC	
CN1CCN(/C=N/C#N)CC1	145566343	FLYMJPRZDCDDJG-VQHVLOKHSA-N	152.201	-0.257	30	30	ABEC	
C=C1C[C@@H]2NC(=O)[C@](C)(C1)NC2=O	39114200	MWJLURSBDXHFBG-RCOVLWMOSA-N	180.207	-0.290	30	30	ABEC	
Cc1nc(C#N)n(C)n1	83267311	XTILBDYDMYYBNZ-UHFFFAOYSA-N	122.131	-0.005	30	30	ABEC	
C[C@@H](C(=O)O)N(CC#N)CC#N	19991234	AVDSNUDKECFGRQ-LURJTMIESA-N	167.168	-0.191	30	30	ABEC	
CC(C)C[C@H]1N/C(=N/O)CNC1=O	39115149	DOVLBPCKYYCLQE-ZCFIWIBFSA-N	185.227	-0.092	30	30	ABEC	
N#CCn1ccc(N)n1	37418682	IJHPTDNLLKXCTL-UHFFFAOYSA-N	122.131	-0.011	30	30	ABEC	in-vitro
C=C1COC[C@@H]1O	147504882	UYNNDGRREXXGBW-YFKPBYRVSA-N	100.117	-0.066	30	30	ABEC	
C#C[C@](C)(O)C(=O)OC	215745906	KGWOVEWJLPFMKP-LURJTMIESA-N	128.127	-0.456	30	30	ABEC	
C=C(C)C(=O)NCCN1CCNC1=O	2558995	ZHNZXPCKMAJBQQ-UHFFFAOYSA-N	197.238	-0.296	30	30	ABEC	
N#CC(=O)CCC(=O)C#N	95876158	KXNKVYYLWIDVCK-UHFFFAOYSA-N	136.110	-0.048	30	30	ABEC	
O=C[C@@]1(P(=O)(O)O)CO1	39062172	BGGQOEQHYSEXAL-GSVOUGTGSA-N	152.042	-0.911	30	30	ABEC	
CCN1CCN/C1=N\N	39077638	MLQKBWUDXBOMRK-UHFFFAOYSA-N	128.179	-0.859	30	30	ABEC	
N#CCn1cnccc1=O	39078165	KSBJZNSAJHJXSR-UHFFFAOYSA-N	135.126	-0.233	30	30	ABEC	
Cc1nc(C#N)c(N)c(=O)[nH]1	35923525	JCPUGGRPNXIHTK-UHFFFAOYSA-N	150.141	-0.468	30	30	ABEC	
C#CCN1CCC(=O)NC1=O	86785729	OKHNQUGBDMTNKF-UHFFFAOYSA-N	152.153	-0.439	30	30	ABEC	
C/C=N/C(=S)NN	100126539	CNBVBIQXEDJEJG-GORDUTHDSA-N	117.177	-0.175	30	30	ABEC	
CC(=O)COS(C)(=O)=O	5159705	OJFOKJDIGADHQG-UHFFFAOYSA-N	152.171	-0.448	30	30	ABEC	
C[C@@H]1OC[C@@H](O)[C@@H](C=O)O1	31332956	HVAFLFRNUVFTBL-HSUXUTPPSA-N	146.142	-0.692	30	30	ABEC	
C=C1CN[C@H](CO)C1	104616677	WLPBHSFDRNAUCU-LURJTMIESA-N	113.160	-0.103	30	30	ABEC	
C[C@H](C#N)NC=O	33506093	ONONIESHMTZAKB-SCSAIBSYSA-N	98.105	-0.356	30	30	ABEC	
Cc1nc(C#N)nn1C	83267310	NFRPZRQUCFTDOC-UHFFFAOYSA-N	122.131	-0.005	30	30	ABEC	
C=CC[C@H](NC=O)C(=O)OC	38301503	DCPAYKVXCJTCPM-LURJTMIESA-N	157.169	-0.150	30	30	ABEC	
NOC=O	112986622	RQGNEYFWHWFECS-UHFFFAOYSA-N	61.040	-0.967	30	30	ABEC	
O=C(O)C1=C(O)CC1=O	604936628	OBQWRBLRZDXOLQ-UHFFFAOYSA-N	128.083	-0.144	30	30	ABEC	
C1NSNC[C@H]2O[C@H]12	39132121	KSHOUEQRGLVSBX-QWWZWVQMSA-N	132.188	-0.490	30	30	ABEC	
N#CCC(=O)NCCc1cnc[nH]1	34016905	MRVKELJTYWQEKE-UHFFFAOYSA-N	178.195	-0.018	30	30	ABEC	
O=C1CCC/C1=C1\NCCNC1=O	95922256	LUHWVNZQTPIWGT-SOFGYWHQSA-N	180.207	-0.287	30	30	ABEC	
C[N+](C)(C)[C@@H](CCO)C(=O)O	13352833	ILXTZIAPBIBHND-LURJTMIESA-O	162.209	-0.472	30	30	ABEC	
CC(C)(C)N/C(N)=N/[N+](=O)[O-]	31949138	RFCRYSVMXFATCK-UHFFFAOYSA-N	160.177	-0.119	30	30	ABEC	
C#C[C@H]1CC[C@H](C(=O)OC)N1	206703245	FRZPCZRQWGTLLE-NKWVEPMBSA-N	153.181	-0.087	30	30	ABEC	
O=C[C@H]1CO1	1604973	IWYRWIUNAVNFPE-VKHMYHEASA-N	72.063	-0.416	30	30	ABEC	in-vitro
O=C(O)ON1C(=O)CCC1=O	100100179	ZJIFDEVVTPEXDL-UHFFFAOYSA-N	159.097	-0.255	30	30	ABEC	
C#CCC(CO)CO	142875875	VQUPXDQUSUGLQR-UHFFFAOYSA-N	114.144	-0.390	30	30	ABEC	
N#CCN1CC(CO)C1	84989296	ZCDPODXCCCCLOT-UHFFFAOYSA-N	126.159	-0.566	30	30	ABEC	
NOC(=O)[C@@H]1CCCOC1	54967460	XSWHKJCRKGHLQK-RXMQYKEDSA-N	145.158	-0.170	30	30	ABEC	
C#CCNC=O	33992069	MTEWKKSTWKALQI-UHFFFAOYSA-N	83.090	-0.634	30	30	ABEC	
C#C[C@@H]1CC[C@H](C(=O)OC)N1	206703288	FRZPCZRQWGTLLE-RNFRBKRXSA-N	153.181	-0.087	30	30	ABEC	
N/C(=N/O)[C@@H]1CCOC1	51691202	MQHAXHRKPMZBQN-SCSAIBSYSA-N	130.147	-0.231	30	30	ABEC	in-vitro
C=C[C@@H]1OC(=O)N[C@@H]1CO	104709637	BQBOIWRWDCJNHC-UHNVWZDZSA-N	143.142	-0.358	30	30	ABEC	
C=CCNC(=O)OCCO	32183599	FXGABBZEHHUEJY-UHFFFAOYSA-N	145.158	-0.109	30	30	ABEC	
CC(=O)OCC(=O)C#N	60249265	KNQXQZSRXRRCIZ-UHFFFAOYSA-N	127.099	-0.358	30	30	ABEC	
C#CCN=[S@](C)(N)=O	404637368	JSUUHUVASJPWKC-QMMMGPOBSA-N	132.188	-0.409	30	30	ABEC	
N/C(=N\O)c1cncnc1N	4363312	DZDICULWHSCYPT-UHFFFAOYSA-N	153.145	-0.847	30	30	ABEC	
CN(C)c1ncc(C#N)c(N)n1	70060574	JZQHKLDEVDEBQD-UHFFFAOYSA-N	163.184	-0.004	30	30	ABEC	
O=C(O)CC(=O)NCCS	26575826	OQXFGOHJVMBEMO-UHFFFAOYSA-N	163.198	-0.493	30	30	ABEC	
Cc1c(C=NO)no[n+]1[O-]	382567743	GNKUUIUZMOAXHJ-UHFFFAOYSA-N	143.102	-0.575	30	30	ABEC	
C#CCCNCCO	70159502	CPORETJUHRURHL-UHFFFAOYSA-N	113.160	-0.408	30	30	ABEC	
CN(C)CCC(=O)NO	39077983	WOJYWPRJVTYGFK-UHFFFAOYSA-N	132.163	-0.557	30	30	ABEC	
C[C@@H]1C(=O)N(O)CC(=O)N1C	39113645	HXHSIWZUXFLZGH-SCSAIBSYSA-N	158.157	-0.935	30	30	ABEC	
CN(CCS)C(=O)CN	39079845	SGMLOKFIXJBULX-UHFFFAOYSA-N	148.231	-0.667	30	30	ABEC	
CNCCN(C)CC=O	39077827	SXQLRZOVKGXLMN-UHFFFAOYSA-N	130.191	-0.664	30	30	ABEC	
O=CCOCCOCCO	2047426	UKSDOCCELISUDS-UHFFFAOYSA-N	148.158	-0.789	30	30	ABEC	
C#CCNC(=O)[C@H](C)O	36757522	LDDHATGHIWWNGC-YFKPBYRVSA-N	127.143	-0.883	30	30	ABEC	in-vitro
SC[C@H]1CNCCO1	575461113	CNGZTXTYUFPYRC-RXMQYKEDSA-N	133.216	-0.095	30	30	ABEC	
CC1(C)NCC(=O)N1O	39095207	BWNBUCRIRXBFLE-UHFFFAOYSA-N	130.147	-0.457	30	30	ABEC	
COC(=O)/C(C#N)=N\NC1CC1	90512575	CQXYWTUKOMZZRZ-POHAHGRESA-N	167.168	-0.209	30	30	ABEC	
C=C[C@@]1(O)CCNC1	83813388	UNHSJMFKUVVKAW-ZCFIWIBFSA-N	113.160	-0.103	30	30	ABEC	
CS(=O)(=O)/N=C(\N)c1ccncc1	20421105	OSALELFGYFRZKP-UHFFFAOYSA-N	199.235	-0.254	30	30	ABEC	
C#C[C@@H]1CCN1	146979063	ZZDARAJSBNOCGZ-RXMQYKEDSA-N	81.118	-0.019	30	30	ABEC	
CC(=O)[C@H](C)OS(C)(=O)=O	1755817	NJALXZJZDUWKRL-YFKPBYRVSA-N	166.198	-0.060	30	30	ABEC	
C#CC[C@H](N)CO	43204646	JCJYGCIFADHREE-YFKPBYRVSA-N	99.133	-0.671	30	30	ABEC	
COC(=O)[C@H]1COCCN1CCC#N	95883290	JPRNTHFKSNGLBR-MRVPVSSYSA-N	198.222	-0.226	30	30	ABEC	
COC(=O)[C@@H]1CN(CC#N)CCO1	68592624	LLJUAAJEQWPSET-ZETCQYMHSA-N	184.195	-0.616	30	30	ABEC	in-vitro
COC(=O)CC(=O)CC=O	101143101	NZOZKLSVSHBECX-UHFFFAOYSA-N	144.126	-0.292	30	30	ABEC	
C[C@@H]1CNC[C@H](C#N)O1	87204519	IDNDNHKBJHXYGF-RITPCOANSA-N	126.159	-0.113	30	30	ABEC	
C#CCOCC(O)COCC#C	2144167	RKPDVCWTSQFIPR-UHFFFAOYSA-N	168.192	-0.353	30	30	ABEC	
C=C1NC(=O)[C@H]2C[C@@H](C#N)[C@H]1N2C	263589860	SNLBSDOHXWPPFR-RNJXMRFFSA-N	177.207	-0.158	30	30	ABEC	
C#C[C@@H]1CC[C@@H](C(=O)OC)N1	202890089	FRZPCZRQWGTLLE-RQJHMYQMSA-N	153.181	-0.087	30	30	ABEC	
COC(=O)CNC(C)(C)C=NO	254735208	SQBOWGVSABODMW-UHFFFAOYSA-N	174.200	-0.012	30	30	ABEC	
CC1(C)CCN(CCN=C(N)N)C1	223502946	MSVUKJOODTYOBN-UHFFFAOYSA-N	184.287	-0.008	30	30	ABEC	
N/C(=N\O)[C@H]1CCC(=O)NC1	306941928	HYRKJKLLAADWRX-BYPYZUCNSA-N	157.173	-0.741	30	30	ABEC	
COC(=O)/N=C(/N)OC	35270632	DEZNOFAJXWNMHJ-UHFFFAOYSA-N	132.119	-0.286	30	30	ABEC	
C=CC1(O)CNC1	84351546	SBFXOHASBHXRMI-UHFFFAOYSA-N	99.133	-0.493	30	30	ABEC	
CC#CC[C@H](N)C(=O)OC	69553414	KPIICCBOPBJQFA-LURJTMIESA-N	141.170	-0.100	30	30	ABEC	
CN1CCO[C@@H](/C(N)=N/O)C1	85791621	BQADMABGZFUHNK-RXMQYKEDSA-N	159.189	-0.937	30	30	ABEC	in-vitro
O=C1NN=C[C@@H]1C=NO	254819641	RLXHXUDAFOAABE-GSVOUGTGSA-N	127.103	-0.822	30	30	ABEC	
C[C@H]1CN(O)C(=O)[C@@H]1N	27865868	SKYSFPFYQBZGDC-IUYQGCFVSA-N	130.147	-0.819	30	30	ABEC	
N/C(=N\O)C(F)F	104597662	SBNMFTGQDQSPOL-UHFFFAOYSA-N	110.063	-0.002	30	30	ABEC	
C=C1CCC(=O)NC1=O	1616027	FFERQCSBWBFDJA-UHFFFAOYSA-N	125.127	-0.021	30	30	ABEC	
COC(=O)C1(C#N)CC(O)C1	84985513	AVWQIPNPTBIKGI-UHFFFAOYSA-N	155.153	-0.176	30	30	ABEC	
C#C[C@@]1(O)CCCN(C)C1=O	218898693	BCMVNFPVKGHFCB-MRVPVSSYSA-N	153.181	-0.397	30	30	ABEC	
O=S(=O)(O)C[C@H](O)CS	33505997	PTDRUEDSEVLCBO-GSVOUGTGSA-N	172.227	-0.835	30	30	ABEC	
CN/C(=N\C#N)OC	6664979	CMIPWACBRYWGPN-UHFFFAOYSA-N	113.120	-0.311	30	30	ABEC	
O=C1NC(=O)[C@H](S)N1	39132613	QUTMDJBHOCRZIW-REOHCLBHSA-N	132.144	-0.918	30	30	ABEC	
C#CCCNO	38391847	QHVFOYQMSXYDOS-UHFFFAOYSA-N	85.106	-0.012	30	30	ABEC	
Cn1cc(C#N)nc1S(C)(=O)=O	260198064	VNZMRKPUUYVNRL-UHFFFAOYSA-N	185.208	-0.305	30	30	ABEC	
C#C[C@@H]1COC[C@H]1O	616581442	RFVUVGUBRWLVEX-PHDIDXHHSA-N	112.128	-0.373	30	30	ABEC	
CC[C@H](C#N)C(=O)NC(N)=O	1871322	HZRRQDKNPFKIHD-SCSAIBSYSA-N	155.157	-0.269	30	30	ABEC	
NN/C(N)=N/c1nccs1	39134776	VAICJVOECFOTJM-UHFFFAOYSA-N	157.202	-0.447	30	30	ABEC	
C#CCNCC(=O)OC	20033525	YVYICVDIZGCHRK-UHFFFAOYSA-N	127.143	-0.618	30	30	ABEC	
C#CCOC(=O)N1CCNCC1	39082560	WOLKZCNJJOMTJR-UHFFFAOYSA-N	168.196	-0.339	30	30	ABEC	
CN[C@]1(C#N)CCOC1	70971086	OKCJTEUGXBKMSC-LURJTMIESA-N	126.159	-0.112	30	30	ABEC	in-vitro
COC(=O)[C@H](C)[N+](=O)[O-]	115023369	UHXOPEVCNMQIAA-VKHMYHEASA-N	133.103	-0.175	30	30	ABEC	
CC(=O)Nc1cc(C#N)c(C#N)n1N	39128736	LRIYOHNCNUBHPO-UHFFFAOYSA-N	189.178	-0.096	30	30	ABEC	
C[N+](C)(CC(=O)O)CC(=O)O	34745144	YSPQNVWQXQGVIJ-UHFFFAOYSA-O	162.165	-0.768	30	30	ABEC	
COC[C@H](COS(C)(=O)=O)OC	142818888	KIQXAOUPZXQXEB-ZCFIWIBFSA-N	198.240	-0.376	30	30	ABEC	
N#Cc1cn[nH]c(=O)c1	238621781	AKDWXDZPBGJPQK-UHFFFAOYSA-N	121.099	-0.358	30	30	ABEC	in-vitro
Cn1ncnc1C=NO	378987410	WEPGNDVKRLIGJQ-UHFFFAOYSA-N	126.119	-0.377	30	30	ABEC	
C[C@@H](C#N)NC=O	33506094	ONONIESHMTZAKB-BYPYZUCNSA-N	98.105	-0.356	30	30	ABEC	
SCCc1nnn[nH]1	39224576	MXQNNPVWCMVPPS-UHFFFAOYSA-N	130.176	-0.328	30	30	ABEC	
C[C@H]1CNC[C@H](C#N)O1	87204522	IDNDNHKBJHXYGF-WDSKDSINSA-N	126.159	-0.113	30	30	ABEC	
COC(=O)[C@@]1(C=O)CCOC1	584882478	LOZYDSPJPLLKIA-SSDOTTSWSA-N	158.153	-0.235	30	30	ABEC	
C/N=C1\NCCO1	59675381	GQVNTZNZAGYMPA-UHFFFAOYSA-N	100.121	-0.408	30	30	ABEC	
COC(=O)C[C@H](C(=O)OC)[N+](=O)[O-]	106573550	GZVQSPNKUUBFSC-SCSAIBSYSA-N	191.139	-0.632	30	30	ABEC	
CC(=O)CC(=O)OC[C@H]1CO1	38636085	QOJCSHDIADEFAZ-ZCFIWIBFSA-N	158.153	-0.093	30	30	ABEC	
O=CCCC(O)O	33607529	HGKJJMZJPGAWPS-UHFFFAOYSA-N	104.105	-0.724	30	30	ABEC	
CN1CCN(C(/C=N/O)=N/O)CC1	263584343	QLEMOTCYLGXNGC-CDJQDVQCSA-N	186.215	-0.519	30	30	ABEC	
CON=C[C@H]1C(=O)NN=C1C	307863980	OCQKPIBUGFFOPC-RXMQYKEDSA-N	155.157	-0.260	30	30	ABEC	
N/C(COC[C@@H]1CCCO1)=N\O	19430894	NOHMSOBONIVPAJ-LURJTMIESA-N	174.200	-0.072	30	30	ABEC	
CN/C(=N/C#N)C(=O)N(C)C	39080583	FVZSDOQLOZUXFF-UHFFFAOYSA-N	154.173	-0.826	30	30	ABEC	
CC/C(N)=N/N	2580891	HCLJUHIWHHTNQT-UHFFFAOYSA-N	87.126	-0.373	30	30	ABEC	
N#CC(N)(C#N)C#N	31375355	QFWLDOKFOKXQTO-UHFFFAOYSA-N	106.088	-0.745	30	30	ABEC	
O=C1C=COCC1=O	100289165	RLKSFDPWAOQOMB-UHFFFAOYSA-N	112.084	-0.332	30	30	ABEC	
N#C[C@@]12CCCCN1CCNC2=O	39114178	BGECCVTYLNSNPK-SECBINFHSA-N	179.223	-0.136	30	30	ABEC	
COC(=O)C(=O)/C(O)=C(/O)OC	100060836	ZOZWASZVLCLLAV-HWKANZROSA-N	176.124	-0.340	30	30	ABEC	
N#C[C@H](N)[C@H]1CCOC1	19261116	QMPXLKUDDODKEW-WDSKDSINSA-N	126.159	-0.126	30	30	ABEC	in-vitro
O=C[C@]1(P(=O)(O)O)CO1	39062174	BGGQOEQHYSEXAL-VKHMYHEASA-N	152.042	-0.911	30	30	ABEC	
N#C[C@@H]1[C@@H]2C(=O)C=C[C@@H](O)[C@@H]12	100205954	FLTJBKAHHIZOMR-LRSZDJBLSA-N	149.149	-0.128	30	30	ABEC	
COCC#CCN	39251990	OCIVDWICCJHNHC-UHFFFAOYSA-N	99.133	-0.405	30	30	ABEC	
Cc1cc(=O)nc(NCC=O)[nH]1	38803874	UVGFUYQZAGDDDE-UHFFFAOYSA-N	167.168	-0.311	30	30	ABEC	
C#CC[C@@H](O)C(=O)O	78749493	ZSZOFTSMZOGZGN-SCSAIBSYSA-N	114.100	-0.545	30	30	ABEC	in-vitro
C=CCN1CCNCC1=O	16944218	MZQXOPAXYJPKIO-UHFFFAOYSA-N	140.186	-0.396	30	30	ABEC	
NCCO/N=C1/CN2CC[C@H]1C2	39082750	CDMJBHCKBRPHIV-SGXDDJEGSA-N	169.228	-0.347	30	30	ABEC	
C/C=C1/NC(=O)CC1=O	100248517	DZCAWURMLVUDSH-DUXPYHPUSA-N	125.127	-0.021	30	30	ABEC	
C#CCC[C@H](O)C(=O)O	78749664	PKXWMAGZVOBKLF-YFKPBYRVSA-N	128.127	-0.155	30	30	ABEC	
Cn1c(SCC#N)n[nH]c1=O	36047248	KDLSBEOWUKLYDW-UHFFFAOYSA-N	170.197	-0.276	30	30	ABEC	
C[C@H](C#N)ON	86335627	IIWLQRSHRAWFNC-GSVOUGTGSA-N	86.094	-0.211	30	30	ABEC	
C#CC[C@](C)(CN)CO	104593552	PCSVKEWHEDOZIZ-SSDOTTSWSA-N	127.187	-0.033	30	30	ABEC	
Cn1ncc(C=NO)n1	307814073	LFXBRTFXBAIOTE-UHFFFAOYSA-N	126.119	-0.377	30	30	ABEC	
CNN=C(C=NO)C=NO	383546001	BYULFXFEINOTAX-UHFFFAOYSA-N	144.134	-0.518	30	30	ABEC	
CC1=NNC(=O)[C@H]1C=NO	254507645	DAYGIUIWSBPBJU-BYPYZUCNSA-N	141.130	-0.432	30	30	ABEC	
CC#CCN1CCNCC1	51662182	DOEWIUHFBWVRSV-UHFFFAOYSA-N	138.214	-0.085	30	30	ABEC	
O[C@@]1([C@@H]2CO2)CCOC1	722199411	LURHYISRNFUMCV-WDSKDSINSA-N	130.143	-0.463	30	30	ABEC	
O=S1(=O)CC(CS)C1	723194556	DBNDILVXDXZMDY-UHFFFAOYSA-N	152.240	-0.039	30	30	ABEC	
C[C@@H](C#N)S(N)(=O)=O	43518024	UUVAMAVZNZLSMI-VKHMYHEASA-N	134.160	-0.813	30	30	ABEC	
COCC#CC=O	144868841	LIJTXPHGQSEIGB-UHFFFAOYSA-N	98.101	-0.165	30	30	ABEC	
C[C@H](C#N)NCCNCCN	19368540	OSVDRMKFBHBNHF-SSDOTTSWSA-N	156.233	-0.964	30	30	ABEC	
Cn1nc(C#N)cc1CO	260321065	YAWOWCVULLCTQI-UHFFFAOYSA-N	137.142	-0.216	30	30	ABEC	
N#CC1(C(=O)O)CC(=O)C1	82999578	NBRRIDOXAOEVTM-UHFFFAOYSA-N	139.110	-0.056	30	30	ABEC	
N/C(=N\O)c1cnn(CCF)c1	307463183	FIAJQOUAFRPSDX-UHFFFAOYSA-N	172.163	-0.053	30	30	ABEC	
N#CCNCNCC#N	59371613	IIWRMQTWWQPYOO-UHFFFAOYSA-N	124.147	-0.830	30	30	ABEC	
C[C@H](S)C(N)=O	34102125	YDBVCFUMMUNSRW-REOHCLBHSA-N	105.162	-0.210	30	30	ABEC	
C=NN1CCN([N+](=O)[O-])CC1	39113600	NRAUHHSMXPIDRT-UHFFFAOYSA-N	158.161	-0.589	30	30	ABEC	
COC(=O)[C@H]1CN(CC#N)CCO1	68592626	LLJUAAJEQWPSET-SSDOTTSWSA-N	184.195	-0.616	30	30	ABEC	in-vitro
C#C[C@@H]1[C@@H](O)OC(=O)[C@@H]1C	256015305	ZEJNALGYAIIPJW-ZDLURKLDSA-N	140.138	-0.253	30	30	ABEC	
COC(=O)C#CCNC(=O)OC	39139034	KZJXSSVIIIWZKZ-UHFFFAOYSA-N	171.152	-0.481	30	30	ABEC	
N#Cc1c(N)cc(=O)[nH]c1N	39048546	LIYRDNBPLMHQIS-UHFFFAOYSA-N	150.141	-0.589	30	30	ABEC	
N/C(=N/O)[C@H]1CCOC1	51691204	MQHAXHRKPMZBQN-BYPYZUCNSA-N	130.147	-0.231	30	30	ABEC	in-vitro
N#Cc1ncc(O)nc1C#N	39255208	MQZGOHPDJLBDAP-UHFFFAOYSA-N	146.109	-0.074	30	30	ABEC	
COC1=CC(=O)C(=N)C=C1N	39059335	ODVZHKCDZAXVEG-UHFFFAOYSA-N	152.153	-0.038	30	30	ABEC	
C=CCN1CCN[C@@H](C)C1=O	16944344	LQQNTPXRLLYUKK-ZETCQYMHSA-N	154.213	-0.007	30	30	ABEC	
O=C(CS)OCCO	20231604	QKZQKNCNSNZRFA-UHFFFAOYSA-N	136.172	-0.548	30	30	ABEC	
O=C1NCCN/C1=C\C(=O)C(F)F	39115421	ZJMJINBTHWAJIV-ARJAWSKDSA-N	190.149	-0.576	30	30	ABEC	
O=C[C@]1(O)OC=CC=C1O	39061163	RCOFTMATQNTKIC-LURJTMIESA-N	142.110	-0.140	30	30	ABEC	
N/C(=N/O)[C@@H]1CN2CCC[C@H]2CO1	85791611	NUJDTUCTLNPQAS-BQBZGAKWSA-N	185.227	-0.404	30	30	ABEC	
O=C[C@@]1(O)OC=CC=C1O	39061162	RCOFTMATQNTKIC-ZCFIWIBFSA-N	142.110	-0.140	30	30	ABEC	
N/N=C(/C(=O)O)c1cccnc1	39058490	NERIRKCDFAIUID-UXBLZVDNSA-N	165.152	-0.171	30	30	ABEC	
CC1(C)C=[N+]([O-])CC(=O)N1O	39114993	IKWXYQGWICFHMN-UHFFFAOYSA-N	158.157	-0.423	30	30	ABEC	
C#CCN1CCN(CCCO)CC1	39114314	XUPZKJIUMRCYCJ-UHFFFAOYSA-N	182.267	-0.380	30	30	ABEC	
C[C@H]1C(=O)N(O)[C@H](C)C(=O)N1O	45814336	KFDITQPHDNTUMW-ZXZARUISSA-N	174.156	-0.787	30	30	ABEC	
COC(=O)CNC=C(C(C)=O)C(C)=O	100380313	YGHGYSLYLVTSQS-UHFFFAOYSA-N	199.206	-0.189	30	30	ABEC	
N#Cc1cc(CO)nc(CO)c1	143713124	SMVDSDMXVMGFPO-UHFFFAOYSA-N	164.164	-0.062	30	30	ABEC	
COC(=O)[C@H]1C[C@H]1C=O	34497755	YPCWFMYMKSRCAZ-WHFBIAKZSA-N	128.127	-0.006	30	30	ABEC	
NC1=N[C@@H](S)N=C2N=CN=C12	238618036	RVOKLNDMTBJZOC-RXMQYKEDSA-N	167.197	-0.548	30	30	ABEC	
CC#C[C@@H](O)C(C)=O	39067169	DTCHFPPUINCOJM-ZCFIWIBFSA-N	112.128	-0.040	30	30	ABEC	
C[C@@H](N)C#CC(=O)O	83591323	HWWDZOTZBIUNGW-SCSAIBSYSA-N	113.116	-0.578	30	30	ABEC	
N#Cc1cnc(CN)nc1	238596299	PPBLMGBYFOIYTK-UHFFFAOYSA-N	134.142	-0.193	30	30	ABEC	
C#C[C@H]1CNC(=O)C1	409434231	VPFWRGMDQQGKOC-RXMQYKEDSA-N	109.128	-0.244	30	30	ABEC	
CC(=O)C=[N+]([O-])O	101000442	SGQWSQIOCAADOI-UHFFFAOYSA-N	103.077	-0.454	30	30	ABEC	
COC(=O)c1[nH]c(N)nc1C#N	39058512	VOSUSEKJUMRYBI-UHFFFAOYSA-N	166.140	-0.350	30	30	ABEC	
Cc1cc(/C(N)=N/O)n(C)n1	12369670	MOFIFVBYVUWONE-UHFFFAOYSA-N	154.173	-0.177	30	30	ABEC	
CC(=O)N[C@](C)(C#N)C(=O)O	39057854	UCQZQFDJMOMVHM-ZCFIWIBFSA-N	156.141	-0.511	30	30	ABEC	
C=CCN1CCN[C@H](C)C1=O	16944346	LQQNTPXRLLYUKK-SSDOTTSWSA-N	154.213	-0.007	30	30	ABEC	
CC(C)C[C@@H]1N/C(=N/O)CNC1=O	39115150	DOVLBPCKYYCLQE-LURJTMIESA-N	185.227	-0.092	30	30	ABEC	
COC(=O)[C@]1(C=O)CCOC1	584882479	LOZYDSPJPLLKIA-ZETCQYMHSA-N	158.153	-0.235	30	30	ABEC	
C=CC[C@](N)(CO)C(=O)OC	39058134	JJZWCIAFEWQDBH-ZETCQYMHSA-N	159.185	-0.575	30	30	ABEC	in-vitro
CN(C)CCn1cc(C#N)c(N)n1	123698924	IHPSHLQCSQELDK-UHFFFAOYSA-N	179.227	-0.101	30	30	ABEC	
N#Cc1cnc(N2CC(O)C2)cn1	70581675	COTBAIKFZIISKU-UHFFFAOYSA-N	176.179	-0.471	30	30	ABEC	
COC(=O)C#CN1CC1	39048904	CIXAXRZBEHMBIL-UHFFFAOYSA-N	125.127	-0.564	30	30	ABEC	
N#C[C@@H]1[C@@H]2C(=O)C=C[C@H](O)[C@@H]12	306700288	FLTJBKAHHIZOMR-DGCAKLBHSA-N	149.149	-0.128	30	30	ABEC	
COCC1(C#N)CNC1	685951465	ABCJMTIVLFXYSE-UHFFFAOYSA-N	126.159	-0.254	30	30	ABEC	
CN1CCN[C@H](C#N)C1	68592061	CWQHAFKSCIBIDU-ZCFIWIBFSA-N	125.175	-0.586	30	30	ABEC	in-vitro
N#Cc1nccnc1N1CC(O)C1	70798104	TZEHZHKCQUDCSZ-UHFFFAOYSA-N	176.179	-0.471	30	30	ABEC	
N[C@@H](CS)[S@@](=O)O	96330652	QDYOZKNUWCMVJZ-UWTATZPHSA-N	141.217	-0.577	30	30	ABEC	
C#CCN(C)CCCN	96577865	WIOKPPYJFWZENS-UHFFFAOYSA-N	126.203	-0.100	30	30	ABEC	
N#C[C@H](N)C[C@@H]1CCNC1	261112485	HHPCRHJORQAUGL-NKWVEPMBSA-N	139.202	-0.163	30	30	ABEC	
O=CCP(=O)(O)O	3869700	YEMKIGUKNDOZEG-UHFFFAOYSA-N	124.032	-0.637	30	30	ABEC	in-vivo
C#C[C@@H](N)CCCN	5112431	UCVFVKMHFQZVNZ-ZCFIWIBFSA-N	112.176	-0.314	30	30	ABEC	
C[C@@H]1OC[C@@H](O)[C@H](C=O)O1	6031669	HVAFLFRNUVFTBL-PBXRRBTRSA-N	146.142	-0.692	30	30	ABEC	
C[C@@H](O)C#CCO	6032412	WYMDIPTZPQAKJW-RXMQYKEDSA-N	100.117	-0.637	30	30	ABEC	
N#CCCCS(N)(=O)=O	35803382	GRLBVVXKOWNAMG-UHFFFAOYSA-N	148.187	-0.421	30	30	ABEC	in-vitro
N#Cc1cncnc1NN	39053584	CDCUXECTYKUWCZ-UHFFFAOYSA-N	135.130	-0.366	30	30	ABEC	
C#CCOCC(=O)N(C)C	39078853	JPJVLMHQOZTNAM-UHFFFAOYSA-N	141.170	-0.276	30	30	ABEC	
O=C(O)N1C[C@H]2O[C@@H]2C1	100132674	GVAASKZWGGAIRC-QWWZWVQMSA-N	129.115	-0.253	30	30	ABEC	
NC1=C(S)S[C@H](N)C1=O	138037331	FEKJFMICOKRICR-VKHMYHEASA-N	162.239	-0.355	30	30	ABEC	
Nc1nccc(C=NO)n1	307835192	YSJYHXRCLPGGOR-UHFFFAOYSA-N	138.130	-0.133	30	30	ABEC	
C#CCN1CCO[C@H](CN)C1	39136791	QWKCINFXRFBRCU-MRVPVSSYSA-N	154.213	-0.721	30	30	ABEC	
NOC(=O)[C@H]1CCCOC1	54967458	XSWHKJCRKGHLQK-YFKPBYRVSA-N	145.158	-0.170	30	30	ABEC	
C#CCN1CCOCC1=O	86433353	QRZBCKYEVNIPSA-UHFFFAOYSA-N	139.154	-0.522	30	30	ABEC	
C#C[C@H](O)CC(=O)O	104719322	ROBNOQIXEHAIPS-BYPYZUCNSA-N	114.100	-0.545	30	30	ABEC	
C#CCOCCNC	51841500	LBDGUQLCBNALNC-UHFFFAOYSA-N	113.160	-0.144	30	30	ABEC	
CCOCn1nnc(C#N)c1N	616582862	OXAYJTVJZCXEEE-UHFFFAOYSA-N	167.172	-0.274	30	30	ABEC	
C#CCSc1n[nH]c(=O)n1C	4392772	SJGNYVVANOIRHS-UHFFFAOYSA-N	169.209	-0.166	30	30	ABEC	
C#CCNC(=O)[C@H]1C[C@H]1C(=O)O	37461242	APRXAUBRMCGENB-NTSWFWBYSA-N	167.164	-0.544	30	30	ABEC	
CC(=O)C#C[C@H](C)O	38220117	USZMBCHPJDNWEW-YFKPBYRVSA-N	112.128	-0.040	30	30	ABEC	
C#C[C@@H]1CNC(=O)C1	409434232	VPFWRGMDQQGKOC-YFKPBYRVSA-N	109.128	-0.244	30	30	ABEC	
C=C(C)CN1CCNCC1=O	16944210	WBJHKBWIMJASBL-UHFFFAOYSA-N	154.213	-0.006	30	30	ABEC	
CC[C@H]1S/C(=N/N)NC1=O	5599115	BTSRCDMTHAXBHS-GSVOUGTGSA-N	159.214	-0.142	30	30	ABEC	
CC#CC[C@@H](N)CO	70884457	SCELGGPWOLAFFS-ZCFIWIBFSA-N	113.160	-0.281	30	30	ABEC	
C#CCNC(=O)C1(N)CC1	83833990	ZXOWCOOKCPXLJS-UHFFFAOYSA-N	138.170	-0.773	30	30	ABEC	
CS(=O)(=O)O[C@H]1COC(=O)O1	306435296	BICWFTYESQRFIY-VKHMYHEASA-N	182.153	-0.545	30	30	ABEC	
C=C1C(=O)NC(=O)[C@@H]1CCC(=O)O	5157466	HWRKHCHRWDVQPP-RXMQYKEDSA-N	183.163	-0.320	30	30	ABEC	
N#Cc1cnnc(N)c1	211611456	ZGKQHWKMPGROIV-UHFFFAOYSA-N	120.115	-0.070	30	30	ABEC	
C[C@@H]1N(O)C(=O)C(=O)N(O)C1(C)C	34569326	GHAZRIIKXDTIGR-BYPYZUCNSA-N	188.183	-0.397	30	30	ABEC	
C#CC[C@@H](N)CO	43204647	JCJYGCIFADHREE-RXMQYKEDSA-N	99.133	-0.671	30	30	ABEC	
CC1(C)O[C@H]2O[C@H](C=O)[C@H](O)[C@H]2O1	15205594	RSHCFFAQYBYYGI-XZBKPIIZSA-N	188.179	-0.577	30	30	ABEC	in-vitro
O=C1[C@@H](P(=O)(O)O)CCCN1O	584904692	DVZQUMSQEGOYMX-BYPYZUCNSA-N	195.111	-0.456	30	30	ABEC	in-vitro
Cn1nccc1C#CC(=O)O	70650902	AKKPWPKOIWENIB-UHFFFAOYSA-N	150.137	-0.144	30	30	ABEC	
C#C[C@@H]1[C@H](O)OC(=O)[C@@H]1C	39049572	ZEJNALGYAIIPJW-JCGDXUMPSA-N	140.138	-0.253	30	30	ABEC	
COC(=O)c1nc(C#N)c(N)nc1N	39083957	DSRGOGFYFTWCRT-UHFFFAOYSA-N	193.166	-0.701	30	30	ABEC	
C=CCN1C(=O)CC[C@H](O)C1=O	138991859	APYZBKDPOPKNFM-LURJTMIESA-N	169.180	-0.318	30	30	ABEC	
CN(C)C(=O)C[N+](=O)[O-]	100228341	AFBBQTQAEZLBHI-UHFFFAOYSA-N	132.119	-0.649	30	30	ABEC	
COC(=O)C#CCCN	685939189	YLYDNLLPFZTJGO-UHFFFAOYSA-N	127.143	-0.488	30	30	ABEC	
N#C[C@@H]1[C@@H]2C(=O)C=C[C@H](O)[C@H]12	306700287	FLTJBKAHHIZOMR-BKMCOVHNSA-N	149.149	-0.128	30	30	ABEC	
C#CCOC(=O)[C@H](C)N	39072724	BUWSVGDWXRLATH-YFKPBYRVSA-N	127.143	-0.490	30	30	ABEC	
CN1CCN[C@@H](C#N)C1	68592066	CWQHAFKSCIBIDU-LURJTMIESA-N	125.175	-0.586	30	30	ABEC	in-vitro
C#CCOCC(N)=O	219769730	POHARZYBQDYYCP-UHFFFAOYSA-N	113.116	-0.879	30	30	ABEC	
CCOC(=O)c1nc(C#N)n[nH]1	216534904	HHCFGFOUOCWBIY-UHFFFAOYSA-N	166.140	-0.147	30	30	ABEC	
CCCC(=O)N=C(N)N	5509415	OZRCULZKJLSCQW-UHFFFAOYSA-N	129.163	-0.414	30	30	ABEC	
C#CCCCNN	130968471	LUOANZVMTAIVNQ-UHFFFAOYSA-N	98.149	-0.137	30	30	ABEC	
CN(C)CCNC(=O)CC#N	11948825	UUVCUMFMVKBSJA-UHFFFAOYSA-N	155.201	-0.422	30	30	ABEC	in-vitro
O=C[C@@H]1CCCN1	5849612	JIDDDPVQQUHACU-YFKPBYRVSA-N	99.133	-0.063	30	30	ABEC	in-vitro
NOC(=O)[C@H]1[C@H]2CC(=O)C[C@H]2C[C@H]1O	39084723	PFTQPSFDIQYNKX-JPCMASIJSA-N	199.206	-0.621	30	30	ABEC	
C[C@](O)(CO)CC#N	13524960	LTSXNYVOOTXJQP-RXMQYKEDSA-N	115.132	-0.357	30	30	ABEC	
C#CCNC(=O)[C@@H](C)O	36757523	LDDHATGHIWWNGC-RXMQYKEDSA-N	127.143	-0.883	30	30	ABEC	in-vitro
NOC(=O)[C@@H]1[C@H](O)C[C@@H]2CC(=O)C[C@@H]12	39084727	PFTQPSFDIQYNKX-IHBLQFBFSA-N	199.206	-0.621	30	30	ABEC	
Nc1ccc(C(=O)NO)cn1	33873646	VTGKSUIGZGSWGG-UHFFFAOYSA-N	153.141	-0.217	30	30	ABEC	in-vitro
COC1=CC(=O)N(C)C(=O)C1=O	197052059	CNOLSTGLLSDPIP-UHFFFAOYSA-N	169.136	-0.916	30	30	ABEC	
SC[C@@H]1CNCCO1	575461115	CNGZTXTYUFPYRC-YFKPBYRVSA-N	133.216	-0.095	30	30	ABEC	
O=CCN1C(=O)CCC1=O	39078842	WWNROKMSDUGWSV-UHFFFAOYSA-N	141.126	-0.666	30	30	ABEC	
N#C[C@@H]1[C@@H]2C(=O)C=C[C@@H](O)[C@H]12	306700290	FLTJBKAHHIZOMR-UGSJSWHKSA-N	149.149	-0.128	30	30	ABEC	
CCOC(=O)C[C@@H](N)C#N	85628722	RUJQQTHEMJSOBI-RXMQYKEDSA-N	142.158	-0.210	30	30	ABEC	
C#C[C@H]1C[C@H](O)[C@@H](CO)O1	306652505	UEUAGEBCJFIFCU-LYFYHCNISA-N	142.154	-0.870	30	30	ABEC	
COC(=O)[C@]1(C)CO[S@@](=O)O1	22063535	ZNKJPPOJNAEQTB-DYEAUMGKSA-N	180.181	-0.456	30	30	ABEC	in-vitro
CN(C)C(=O)C#CC(=O)O	59587628	SLWUNCBYKVARGK-UHFFFAOYSA-N	141.126	-0.837	30	30	ABEC	
CN1CCN(C)C(=N/O)/C1=N\O	100281642	IJVDCSQCEFBYMF-KQQUZDAGSA-N	172.188	-0.561	30	30	ABEC	
C=CC[C@H]1C(=O)N(C)CC(=O)N1C	39114321	QSKJKGKJVFHFDK-ZETCQYMHSA-N	182.223	-0.139	30	30	ABEC	
SCCN1CCNCC1	39120725	YVSRIHGPYPFMRQ-UHFFFAOYSA-N	146.259	-0.179	30	30	ABEC	
CS/C(=N\C#N)NCCO	16010677	LRECNVISJXSIRD-UHFFFAOYSA-N	159.214	-0.232	30	30	ABEC	
O=C1NN=C[C@H]1C=NO	254819643	RLXHXUDAFOAABE-VKHMYHEASA-N	127.103	-0.822	30	30	ABEC	
O[C@]1([C@H]2CO2)CCOC1	722199407	LURHYISRNFUMCV-PHDIDXHHSA-N	130.143	-0.463	30	30	ABEC	
NCC=O	8220689	LYIIBVSRGJSHAV-UHFFFAOYSA-N	59.068	-0.856	30	30	ABEC	in-vitro,metabolite
C#CCNC(=O)[C@H]1CCCO1	39064839	NHGRCCUVPUJHNO-SSDOTTSWSA-N	153.181	-0.085	30	30	ABEC	
CCS(=O)(=O)CC/C(N)=N\O	38085815	DGTFUCSQSKMSMK-UHFFFAOYSA-N	180.229	-0.442	30	30	ABEC	in-vitro
N#C[C@H]1COCC[C@H]1O	84238971	GYTBAEBRVTVWKQ-NTSWFWBYSA-N	127.143	-0.093	30	30	ABEC	
N#C/N=C(\N)n1ccnc1	39078197	WIMUTXRYGXWKDC-UHFFFAOYSA-N	135.130	-0.473	30	30	ABEC	
C#CCOCCC(=N)NO	72233116	QPCMDCKYCBMHKC-UHFFFAOYSA-N	142.158	-0.018	30	30	ABEC	
COC(=O)c1noc(N)c1C#N	211808686	ZGVINCKJBMJPES-UHFFFAOYSA-N	167.124	-0.085	30	30	ABEC	
CC1(C)O[C@H](C=O)[C@H](CO)O1	33903089	BNTLHGZVZSXPNP-RITPCOANSA-N	160.169	-0.302	30	30	ABEC	
CC(C)O/N=C(\C#N)C(N)=O	196572143	RIDCQPROQDTTGV-WEVVVXLNSA-N	155.157	-0.224	30	30	ABEC	
C=CCOC[C@H](O)CNC(=N)NC#N	33610991	URELKGWOXTZORQ-SSDOTTSWSA-N	198.226	-0.855	30	30	ABEC	
CC[C@@H](C#N)C(=O)NC(N)=O	2042819	HZRRQDKNPFKIHD-BYPYZUCNSA-N	155.157	-0.269	30	30	ABEC	
C=C[C@H](O)C(=O)O	5157960	VBWPSWWDYVWZKA-VKHMYHEASA-N	102.089	-0.382	30	30	ABEC	in-vitro
CN1CC(=O)N(C)[C@@H](S)C1=O	39113932	SHXMLKMDCRDKSD-LURJTMIESA-N	174.225	-0.827	30	30	ABEC	
C=CCOC[C@@H](N)C(=O)OC	98210195	YKEASFMCZHULKF-ZCFIWIBFSA-N	159.185	-0.311	30	30	ABEC	
O=CC1CNC1	80273525	ZWNNNSPVWRKCKH-UHFFFAOYSA-N	85.106	-0.595	30	30	ABEC	
N#CCN1CC(=N)N=C(N)C1	32190302	BCJYTQDLBKYFCI-UHFFFAOYSA-N	151.173	-0.840	30	30	ABEC	
C[C@H]1N=C(N)OS1(=O)=O	39048519	HVZPLAKFQRNWSV-REOHCLBHSA-N	150.159	-0.993	30	30	ABEC	
C#C[C@@H]1NC(=O)[C@@H]1[C@@H](C)O	39049509	YGMBLYXQKPCVKT-NGJCXOISSA-N	139.154	-0.885	30	30	ABEC	
CO/N=C(/C(C)=O)C(=O)OC	34478958	MGXLNEQONXBEIA-ALCCZGGFSA-N	159.141	-0.249	30	30	ABEC	in-vitro
C=CC[C@@](N)(CO)C(=O)OC	144480366	JJZWCIAFEWQDBH-SSDOTTSWSA-N	159.185	-0.575	30	30	ABEC	in-vitro
C[C@@H]1CNC[C@@H](C#N)O1	87204525	IDNDNHKBJHXYGF-PHDIDXHHSA-N	126.159	-0.113	30	30	ABEC	
CN1C[C@@H](/C(N)=N/O)CCC1=O	306936922	FLAXZPPGRKJJML-YFKPBYRVSA-N	171.200	-0.399	30	30	ABEC	
N#CCn1cc(N)ccc1=O	19387538	IDRPFKMHQVWXNQ-UHFFFAOYSA-N	149.153	-0.046	30	30	ABEC	
Nc1ncc(/C=N/O)cn1	100425993	DXLGWVIELLYOPC-YCRREMRBSA-N	138.130	-0.133	30	30	ABEC	
C#CCC[C@@H](O)CN	84991330	JUUPISMKQGJUEL-ZCFIWIBFSA-N	113.160	-0.281	30	30	ABEC	in-vitro
C=CCO/N=C(\C#N)C(N)=O	196235256	FUIVPFHYJYOROT-WEVVVXLNSA-N	153.141	-0.446	30	30	ABEC	
C#CCn1cc(CN)cn1	73711507	GQVPFJHYBONZJT-UHFFFAOYSA-N	135.170	-0.025	30	30	ABEC	in-vitro
CCCCN/C(N)=N/[N+](=O)[O-]	19943825	KPQHRDFCWBWTBA-UHFFFAOYSA-N	160.177	-0.118	30	30	ABEC	
CON=C1CNC1	98192388	IBYIOHMUWBIKCY-UHFFFAOYSA-N	100.121	-0.408	30	30	ABEC	
N#CC[C@@H](O)CO	2564305	MXKPBRJADBPHSC-SCSAIBSYSA-N	101.105	-0.747	30	30	ABEC	
CCOC(=O)C(C)=NN	263603328	NIYVZRKZUJAEJI-UHFFFAOYSA-N	130.147	-0.116	30	30	ABEC	
C[C@@H]1CN(O)C(=O)[C@H]1N	34369915	SKYSFPFYQBZGDC-DMTCNVIQSA-N	130.147	-0.819	30	30	ABEC	
CS(=O)(=O)O[C@H]1CCNC1	104462931	SICARXAOCNGBEQ-YFKPBYRVSA-N	165.214	-0.676	30	30	ABEC	
CC1(C)O[C@@H](C=O)[C@H](C=O)O1	39063258	HZJHBGXHOJVFGH-WDSKDSINSA-N	158.153	-0.096	30	30	ABEC	
C=C1CNN=C1C(=O)OC	39087257	ZBMQQZMIFQIIKP-UHFFFAOYSA-N	140.142	-0.325	30	30	ABEC	
O=C1CC=NO1	114885078	QBWUTXXJFOIVME-UHFFFAOYSA-N	85.062	-0.081	30	30	ABEC	
C#CC[C@@](C)(CN)CO	104593555	PCSVKEWHEDOZIZ-ZETCQYMHSA-N	127.187	-0.033	30	30	ABEC	
CCOC(=O)C#C[C@@H](C)O	35784066	UHUSKECRWHTFMW-ZCFIWIBFSA-N	142.154	-0.066	30	30	ABEC	
COC(=O)[C@@H]1C[C@H]2O[C@@H]1[C@H]1O[C@@H]21	195956262	OARAGBOCQAZZPY-ULQPCXBYSA-N	170.164	-0.286	30	30	ABEC	
C#CCC(N)(CC#C)C(=O)O	216825318	AJZQZQXLGHCMHZ-UHFFFAOYSA-N	151.165	-0.185	30	30	ABEC	
COC(=O)C#CCN	95883562	LBVRHGXLAUAWOZ-UHFFFAOYSA-N	113.116	-0.879	30	30	ABEC	
C#Cc1ncnn1C	38886769	UVJMGPFHMYNHBV-UHFFFAOYSA-N	107.116	-0.204	30	30	ABEC	
N#C[C@@H](N)[C@@H]1CCOC1	19261115	QMPXLKUDDODKEW-PHDIDXHHSA-N	126.159	-0.126	30	30	ABEC	in-vitro
N#CCCN(CCC#N)C[C@H](O)CO	31361080	GAPDHXRQKMUCKH-VIFPVBQESA-N	197.238	-0.531	30	30	ABEC	
COCC(COC)OS(C)(=O)=O	115497520	FPYFLECMGUTMQO-UHFFFAOYSA-N	198.240	-0.376	30	30	ABEC	in-vitro
CN1CCN(CC#N)CC1=O	82774813	PJGPHJCWGZELLI-UHFFFAOYSA-N	153.185	-0.716	30	30	ABEC	in-vitro
CCOC(=O)[C@@H]1O[C@]1(C)C=O	204934849	BRZJHJPCBBQBSY-CAHLUQPWSA-N	158.153	-0.094	30	30	ABEC	
CO/N=C1/C=CO[C@@H]1C(=O)O	34065073	OVMQXMQQWBPXSQ-OJJCIXHTSA-N	157.125	-0.014	30	30	ABEC	
COC(=O)[C@]1(C)CO[S@](=O)O1	22063540	ZNKJPPOJNAEQTB-ULHQUTTKSA-N	180.181	-0.456	30	30	ABEC	in-vitro
C#CCNCCCO	48694868	VQHDWRSARRFYDF-UHFFFAOYSA-N	113.160	-0.408	30	30	ABEC	
N/C(COC[C@@H]1CCOC1)=N/O	49690298	RKDPGWMFHXSTGU-ZCFIWIBFSA-N	174.200	-0.214	30	30	ABEC	
C[C@@H]1CN/C(=N\C#N)N1	95348068	MWBFNHMAAAQSCT-SCSAIBSYSA-N	124.147	-0.595	30	30	ABEC	in-vitro
COC(=O)OCC#CCO	221911781	HBOUXBOOVUJYSF-UHFFFAOYSA-N	144.126	-0.235	30	30	ABEC	
CC(=O)N1CCC(N)(C#N)CC1	20178284	MRYHAOMWHFUQBA-UHFFFAOYSA-N	167.212	-0.150	30	30	ABEC	
CCC(=O)/C=C1\NC[C@@H](C)NC1=O	100267600	FPIPHEAEXNBSOF-LBOWODLNSA-N	182.223	-0.043	30	30	ABEC	
C=C(CN)C(=O)OC	5996767	FLTSDVDXFCUAKU-UHFFFAOYSA-N	115.132	-0.326	30	30	ABEC	
C[C@@H]1OC[C@H](O)[C@H](C=O)O1	6031662	HVAFLFRNUVFTBL-SRQIZXRXSA-N	146.142	-0.692	30	30	ABEC	
C=CCNC(=O)C(C)=O	34539668	VZELIKSFMSLCJO-UHFFFAOYSA-N	127.143	-0.122	30	30	ABEC	
C#C[C@H]1CCN1	146979242	ZZDARAJSBNOCGZ-YFKPBYRVSA-N	81.118	-0.019	30	30	ABEC	
C[C@@H]1N=C(N)OS1(=O)=O	39048518	HVZPLAKFQRNWSV-UWTATZPHSA-N	150.159	-0.993	30	30	ABEC	
C#CCCN=[S@](C)(N)=O	404582037	GWLOXRZSJUBGHA-VIFPVBQESA-N	146.215	-0.019	30	30	ABEC	
C#CCNCC#N	20033303	VKMQENXKRDPRHY-UHFFFAOYSA-N	94.117	-0.267	30	30	ABEC	
O=C/C(=N\O)n1ccccc1=O	1070084389	OXKLNBJFXDMYLQ-SOFGYWHQSA-N	166.136	-0.317	30	30	ABEC	
CC#CC[C@H]1NC(=O)NC1=O	34582537	WMKCRDMCEAEAOQ-RXMQYKEDSA-N	152.153	-0.392	30	30	ABEC	
N#Cc1nnc(N)s1	148563172	YWGJXGCTEPVJNM-UHFFFAOYSA-N	126.144	-0.008	30	30	ABEC	
O=C1[C@@H]2CCCN2C(=O)CN1O	39116078	UCGLOXQHWNSIHC-YFKPBYRVSA-N	170.168	-0.791	30	30	ABEC	
C#C[C@@H](N)[C@@H](C)OC	86576260	REQJDKXJYIQOHX-PHDIDXHHSA-N	113.160	-0.018	30	30	ABEC	
C#C[C@@H]1CNC[C@H]1O	616581472	SVELREDANOONPQ-PHDIDXHHSA-N	111.144	-0.800	30	30	ABEC	
COCOCC=O	34566503	GAOHPGKVCIOCHV-UHFFFAOYSA-N	104.105	-0.194	30	30	ABEC	
C#CCNC(=O)NCCCC(=O)O	40520230	KVWTUEJZJPGCDB-UHFFFAOYSA-N	184.195	-0.216	30	30	ABEC	
C#CC1(O)CC(C(=O)O)C1	133585130	AZDZXJAQPZWEFR-UHFFFAOYSA-N	140.138	-0.155	30	30	ABEC	
CCNC(=O)NC(=O)C(C#N)=NO	254763936	LKDPYACUJRSFNP-UHFFFAOYSA-N	184.155	-0.814	30	30	ABEC	
NC(N)=Nc1ncccn1	13436468	FRQBQBUHPNYTGS-UHFFFAOYSA-N	137.146	-0.619	30	30	ABEC	in-vitro
CN1CC(=O)N(C)[C@H](S)C1=O	39113931	SHXMLKMDCRDKSD-ZCFIWIBFSA-N	174.225	-0.827	30	30	ABEC	
CS(=O)(=O)CC/C(N)=N/O	38085674	NVVIURXZFLTHSU-UHFFFAOYSA-N	166.202	-0.833	30	30	ABEC	in-vitro
C#CC(=O)NC(C)(C)C(=O)O	17537935	PFQRBDKJLINRKY-UHFFFAOYSA-N	155.153	-0.401	30	30	ABEC	
Cc1onc(C#N)c1C(N)=O	39123968	PZUKBDHGWZGYPI-UHFFFAOYSA-N	151.125	-0.046	30	30	ABEC	
CS(=O)(=O)CCC=O	62605325	JOQZPDSWHWNHSJ-UHFFFAOYSA-N	136.172	-0.380	30	30	ABEC	in-vitro
CC1(C)C[N+]([O-])=CC(=O)N1O	100280826	TVGZHBHTLVGUAO-UHFFFAOYSA-N	158.157	-0.423	30	30	ABEC	
C#C[C@@](C)(O)C(=O)OC	215745855	KGWOVEWJLPFMKP-ZCFIWIBFSA-N	128.127	-0.456	30	30	ABEC	
N#CCCOCCO	5113641	QNCFKOUSIIQMMI-UHFFFAOYSA-N	115.132	-0.091	30	30	ABEC	
CC(C)B1OC(=O)CN(C)CC(=O)O1	202189324	JZWGYRCXNPOLKZ-UHFFFAOYSA-N	199.015	-0.084	30	30	ABEC	
C#CC(=O)NCCOC	82266222	LADROBBDBAECMN-UHFFFAOYSA-N	127.143	-0.618	30	30	ABEC	
C=C1C[C@]1(N)C(=O)O	21989347	AYFKWHBRFGUCSH-RXMQYKEDSA-N	113.116	-0.272	30	30	ABEC	
COC(=O)CCNCC#N	34545611	LHYHUMYUAVSYTO-UHFFFAOYSA-N	142.158	-0.337	30	30	ABEC	in-vitro
C[C@H]1CN/C(=N\C#N)N1	95348069	MWBFNHMAAAQSCT-BYPYZUCNSA-N	124.147	-0.595	30	30	ABEC	in-vitro
COC(=O)/C(=C(/C)N)[N+](=O)[O-]	34077581	WFVLBKZYKQASMS-ONEGZZNKSA-N	160.129	-0.374	30	30	ABEC	
COC(=O)[C@H](N)CCS	37737443	GPBQMUGQGMBCNZ-SCSAIBSYSA-N	149.215	-0.193	30	30	ABEC	
CN1CCN(CC#CC(=O)O)CC1	39114550	LCACCIYZPASEJC-UHFFFAOYSA-N	182.223	-0.678	30	30	ABEC	
CC(C)N1CCO[C@@H](/C(N)=N/O)C1	86654842	WZSVCPOWJUYZGQ-SSDOTTSWSA-N	187.243	-0.158	30	30	ABEC	in-vitro
C#CCNCCOC	20033344	MFMIMCSNIHXRPA-UHFFFAOYSA-N	113.160	-0.144	30	30	ABEC	
O=C(O)CN[C@@H](CS)C(=O)O	5178919	VUCDIRJQEQYQRN-VKHMYHEASA-N	179.197	-0.956	30	30	ABEC	
C[C@H]1N(O)C(=O)C(=O)N(O)C1(C)C	34569324	GHAZRIIKXDTIGR-SCSAIBSYSA-N	188.183	-0.397	30	30	ABEC	
N#C[C@@H]1CN2CCCN1CC2	216710390	AUVZEJYYMHQPER-MRVPVSSYSA-N	151.213	-0.100	30	30	ABEC	in-vitro
CC(=O)N1CCOC[C@@H]1C#N	21995414	BMRVQEHVRYXQFA-ZETCQYMHSA-N	154.169	-0.243	30	30	ABEC	
CC(=O)C1=C(O)C(=O)NC1=O	100220501	LOBUCBHHIBFQIS-UHFFFAOYSA-N	155.109	-0.956	30	30	ABEC	
Cn1ccnc1S(=O)(=O)CC#N	33777938	OYILDXVDUGFESJ-UHFFFAOYSA-N	185.208	-0.283	30	30	ABEC	
CC(=O)NCC(=O)ONC(C)(C)C	39126325	IUVWNFUCVSSXFD-UHFFFAOYSA-N	188.227	-0.031	30	30	ABEC	
C#C[C@H]1CC(C(=O)OC)=NN1	39057582	WQEWVEHUSLBGAI-YFKPBYRVSA-N	152.153	-0.490	30	30	ABEC	
N/C(COC[C@H]1CCOC1)=N/O	49690299	RKDPGWMFHXSTGU-LURJTMIESA-N	174.200	-0.214	30	30	ABEC	
C=C(C)C(=O)NC(N)=O	5194704	CZGXZAVXMRSVLV-UHFFFAOYSA-N	128.131	-0.243	30	30	ABEC	
C#C[C@H]1CC[C@@H](C(=O)OC)N1	202890078	FRZPCZRQWGTLLE-BQBZGAKWSA-N	153.181	-0.087	30	30	ABEC	
O=CCCCC(O)O	33506874	JVWLHJMVGBZOGY-UHFFFAOYSA-N	118.132	-0.334	30	30	ABEC	
[CH2-]C(C#N)=[N+]1CCN(C)CC1	84426677	IUSALUCMQFYNQZ-UHFFFAOYSA-N	151.213	-0.257	30	30	ABEC	
CO[C@H](C=O)OCC=O	34287742	CUOMYDZNJOUCKP-YFKPBYRVSA-N	132.115	-0.627	30	30	ABEC	
N#C[C@@H]1NC(=O)[C@H]2C[C@H]21	39094849	MPCUXJQXCFGFLG-WISUUJSJSA-N	122.127	-0.356	30	30	ABEC	
N#C[C@H]1C[C@@H](N)[C@H](O)C1	221926772	IIRDPYYCADCHRS-KVQBGUIXSA-N	126.159	-0.392	30	30	ABEC	
N=C1NOC(=O)C12CC2	584880178	CFQBKKQWOBXSLV-UHFFFAOYSA-N	126.115	-0.195	30	30	ABEC	
C=CCOCC(CO)(CO)CO	56961843	RFIMISVNSAUMBU-UHFFFAOYSA-N	176.212	-0.848	30	30	ABEC	
O=S(=O)(O)CS	100179214	DWGGYBRHFHGTBF-UHFFFAOYSA-N	128.174	-0.239	30	30	ABEC	
C=C[C@H]1C[C@@H](C(N)=O)C(=O)N1	33605867	XHRGUQBJMOCCMF-WHFBIAKZSA-N	154.169	-0.838	30	30	ABEC	
C#CS(C)(=O)=O	36220527	IZWZWYRYNFFHPP-UHFFFAOYSA-N	104.130	-0.378	30	30	ABEC	
O[C@@]1([C@H]2CO2)CCOC1	722199409	LURHYISRNFUMCV-RITPCOANSA-N	130.143	-0.463	30	30	ABEC	
N[C@@H](CS)[C@@H](N)CS	34238205	GSIRDVJGELFZCO-IMJSIDKUSA-N	152.288	-0.499	30	30	ABEC	
COC(=O)CS(=O)(=O)CC#N	34750301	SOXKVYVDFAGYCL-UHFFFAOYSA-N	177.181	-0.902	30	30	ABEC	
N#C[C@H]1CN2CCCN1CC2	216710434	AUVZEJYYMHQPER-QMMMGPOBSA-N	151.213	-0.100	30	30	ABEC	in-vitro
C[C@H](N)C#CC(=O)O	38972810	HWWDZOTZBIUNGW-BYPYZUCNSA-N	113.116	-0.578	30	30	ABEC	
Cn1c(O)c(C#N)ccc1=O	6072215	FBRWJWNNKZXTPS-UHFFFAOYSA-N	150.137	-0.037	30	30	ABEC	
O=C[C@@H]1CO1	2031154	IWYRWIUNAVNFPE-GSVOUGTGSA-N	72.063	-0.416	30	30	ABEC	in-vitro
C#C[C@H]1[C@H](C)C(=O)O[C@H]1O	39049574	ZEJNALGYAIIPJW-KZLJYQGOSA-N	140.138	-0.253	30	30	ABEC	
COCCOCCOCC=O	39074291	IGENRCKJLAQXEW-UHFFFAOYSA-N	162.185	-0.135	30	30	ABEC	
COC(=O)c1c(N)ncc(C#N)c1N	39083807	KGKTVNZNUUCBBH-UHFFFAOYSA-N	192.178	-0.096	30	30	ABEC	
N#CC[C@H](O)CN	5500689	AFSJSMGLWQBMPX-BYPYZUCNSA-N	100.121	-0.780	30	30	ABEC	
O=C(O)N1C[C@@H]2O[C@H]2C1	100132670	GVAASKZWGGAIRC-IMJSIDKUSA-N	129.115	-0.253	30	30	ABEC	
C#C[C@H]1CN[C@@H](C#C)CN1	39049123	OUQCVEMTNBWUFO-YUMQZZPRSA-N	134.182	-0.817	30	30	ABEC	
C=C[C@](C)(N)C(=O)O	28770087	PMCCQCBPRLCNMT-YFKPBYRVSA-N	115.132	-0.026	30	30	ABEC	
O=C1NCC[C@@H]1C(=O)C1=CNCCC1	32135317	XNNJMFYXJWGMRX-MRVPVSSYSA-N	194.234	-0.041	30	30	ABEC	
C=C[C@@H]1C[C@@H](C(N)=O)C(=O)N1	33605866	XHRGUQBJMOCCMF-UHNVWZDZSA-N	154.169	-0.838	30	30	ABEC	
C=C(CO)C(=O)O	3642177	AAMTXHVZOHPPQR-UHFFFAOYSA-N	102.089	-0.381	30	30	ABEC	in-vitro
O=C(O)N1C[C@@H]2O[C@@H]2C1	39077747	GVAASKZWGGAIRC-ZXZARUISSA-N	129.115	-0.253	30	30	ABEC	
Nc1nnc(C=NO)s1	257352450	LJLKJYHRBBXHCF-UHFFFAOYSA-N	144.159	-0.072	30	30	ABEC	
N=C1NOC(=O)C12CCOCC2	584880275	VPDYPMDDRKYBEW-UHFFFAOYSA-N	170.168	-0.178	30	30	ABEC	
O=C1NCCN2C[C@@H](S)C[C@@H]12	39116128	VMPDUQNBGNWFEU-WDSKDSINSA-N	172.253	-0.511	30	30	ABEC	
COC[C@@H](COS(C)(=O)=O)OC	142818688	KIQXAOUPZXQXEB-LURJTMIESA-N	198.240	-0.376	30	30	ABEC	
C#Cc1cc(C#N)o[n+]1[O-]	39049080	KKTGPIJMIYVMNN-UHFFFAOYSA-N	134.094	-0.234	30	30	ABEC	
N#Cc1cn(CCS)c(=O)nc1O	409441546	PPZNYSXSRYXDPN-UHFFFAOYSA-N	197.219	-0.250	30	30	ABEC	
Cn1ncc(O)c1C#N	260283653	AMYHDGIVCADZPZ-UHFFFAOYSA-N	123.115	-0.003	30	30	ABEC	
N#CCCON	14985544	QKVLDIHLMXWIAF-UHFFFAOYSA-N	86.094	-0.210	30	30	ABEC	in-vitro
N#CCO/N=C(\C#N)C(=O)O	39057665	SCJIEMKUERAQPD-XBXARRHUSA-N	153.097	-0.509	30	30	ABEC	
C#CCO/N=C(\C#N)C(=N)N	196195376	STSCCZIUHAGRRV-BJMVGYQFSA-N	150.141	-0.548	30	30	ABEC	
C=CCOC[C@@H](O)CNC(=N)N	33611140	GAUBBDJSGNOAHW-LURJTMIESA-N	173.216	-0.967	30	30	ABEC	
NOC(=O)[C@H]1[C@H]2CC(=O)C[C@@H]2C[C@H]1O	39084725	PFTQPSFDIQYNKX-APTPUMFKSA-N	199.206	-0.621	30	30	ABEC	
C=C(C)COC[C@H](O)CO	5158300	HALWGCIWQTXDID-SSDOTTSWSA-N	146.186	-0.068	30	30	ABEC	
CN(CCC#N)CC(=O)O	22148851	IBHXDSMRWCCGPJ-UHFFFAOYSA-N	142.158	-0.084	30	30	ABEC	
C=CC[C@@H]1C(=O)N(C)CC(=O)N1C	39114320	QSKJKGKJVFHFDK-SSDOTTSWSA-N	182.223	-0.139	30	30	ABEC	
O=C(OCCO)C(S)S	113016699	VSZSIEBALNXIFG-UHFFFAOYSA-N	168.239	-0.292	30	30	ABEC	
CN1C=NC(=C=O)/C1=N/C#N	100230691	CLNVIKNBCPPPNL-VURMDHGXSA-N	148.125	-0.445	30	30	ABEC	
COC(=O)[C@@H](C)[N+](=O)[O-]	115023366	UHXOPEVCNMQIAA-GSVOUGTGSA-N	133.103	-0.175	30	30	ABEC	
O=C1C=CC(=O)[C@@H]2O[C@@H]12	100487409	XQUCGJMSQRPJEX-WDSKDSINSA-N	124.095	-0.538	30	30	ABEC	
N#Cc1cnn(CCN)c1	68575297	AXUGJWJOACLTEH-UHFFFAOYSA-N	136.158	-0.287	30	30	ABEC	
CC#CC[C@@H](N)C(=O)OC	69553416	KPIICCBOPBJQFA-ZCFIWIBFSA-N	141.170	-0.100	30	30	ABEC	
COC(=O)C[C@H](O)CC#N	38391911	SSIBSMAGWANLAQ-RXMQYKEDSA-N	143.142	-0.176	30	30	ABEC	
C=C1C(=O)N(OC(C)=O)CC(=O)N1C	96331684	FXWQXEAAOIWUBV-UHFFFAOYSA-N	198.178	-0.721	30	30	ABEC	
C=C[C@H]1OC[C@H](CO)O1	38611259	JMAUXGPDSZGZAJ-WDSKDSINSA-N	130.143	-0.094	30	30	ABEC	
CC(=O)C(=O)/C=C\C(=O)O	39069161	APVSDNINLSUWSD-IHWYPQMZSA-N	142.110	-0.215	30	30	ABEC	
NOC(=O)[C@@H]1[C@H](O)C[C@H]2CC(=O)C[C@H]21	39084729	PFTQPSFDIQYNKX-JBBNEOJLSA-N	199.206	-0.621	30	30	ABEC	
CO/N=C1/C=CO[C@H]1C(=O)O	34065074	OVMQXMQQWBPXSQ-NXQQLJTGSA-N	157.125	-0.014	30	30	ABEC	
CS(=O)(=O)OC(=O)CN=[N+]=[N-]	147060438	KTKAAPWVXFAGIT-UHFFFAOYSA-N	179.157	-0.201	30	30	ABEC	
C#C[C@H]1CN[C@H](C#C)CN1	39049122	OUQCVEMTNBWUFO-OCAPTIKFSA-N	134.182	-0.817	30	30	ABEC	
C#CCCN1CCNC(=O)C1	70159397	RBRVRBGKCNOUTF-UHFFFAOYSA-N	152.197	-0.559	30	30	ABEC	
O=C[C@]12CC[C@@H](N1)OC2=O	604936950	LMXKNALCMRGXJV-NJGYIYPDSA-N	141.126	-0.810	30	30	ABEC	
N#Cc1nc(CO)cnc1N	39048646	PJNIDTKTONTXHO-UHFFFAOYSA-N	150.141	-0.577	30	30	ABEC	
O=C(NO)c1ncccn1	39053722	IZTVIIHVHRHUPA-UHFFFAOYSA-N	139.114	-0.404	30	30	ABEC	
N#CCCNC(=O)[C@@H]1CCC(=O)N1	5839599	GHLBKKZYWHGKCK-LURJTMIESA-N	181.195	-0.705	30	30	ABEC	
CC(=O)NC1=C[C@](C)(O)C=CC1=O	36456035	XDRRSHPWZDFMNM-SECBINFHSA-N	181.191	-0.104	30	30	ABEC	
C#CC1CCN(C(=O)CN)CC1	39082254	ZINCCDBIUQRQDX-UHFFFAOYSA-N	166.224	-0.183	30	30	ABEC	
C=CCOC[C@H](N)C(=O)OC	39058129	YKEASFMCZHULKF-LURJTMIESA-N	159.185	-0.311	30	30	ABEC	
O=C(CNC(=O)c1ccco1)NO	5299129	AEKSBHIPRIXNQK-UHFFFAOYSA-N	184.151	-0.485	30	30	ABEC	
COC(=O)CNCCC#N	21991245	GWBTUTBQZWQICM-UHFFFAOYSA-N	142.158	-0.337	30	30	ABEC	
C[S+](C)CC[C@H](O)C(=O)O	62592137	BEBZGOSIJCIAKQ-YFKPBYRVSA-O	165.234	-0.300	30	30	ABEC	in-vitro
C#CCNC(=O)C1CCNCC1	21951984	UAWZKMNSQBDMRZ-UHFFFAOYSA-N	166.224	-0.265	30	30	ABEC	in-vitro
C[C@H](C#N)NCCCO	20177372	AWJYUIKIPFZJEV-ZCFIWIBFSA-N	128.175	-0.130	30	30	ABEC	in-vitro
C=C(CO)CCN	104597705	RTCQIVBCNHJCJL-UHFFFAOYSA-N	101.149	-0.116	30	30	ABEC	
C=CCOC(C(=O)OC)C(=O)OC	196157213	MMINQWWOTONABG-UHFFFAOYSA-N	188.179	-0.096	30	30	ABEC	
C[C@H]1C(=O)N(O)[C@@H](C)C(=O)N1O	45814339	KFDITQPHDNTUMW-IMJSIDKUSA-N	174.156	-0.787	30	30	ABEC	
C=C[C@H]1OC[C@@H](CO)O1	38611258	JMAUXGPDSZGZAJ-RITPCOANSA-N	130.143	-0.094	30	30	ABEC	
N/C(=N/O)c1ncc[nH]1	75848177	KKNQLRGBPOVNDN-UHFFFAOYSA-N	126.119	-0.496	30	30	ABEC	
CNc1nc(N)c(C#N)nc1C#N	45814344	XSMCZIQNTVVQSG-UHFFFAOYSA-N	174.167	-0.156	30	30	ABEC	
C[C@H]1[C@@H](C)[C@@]1(C(N)=O)[N+](=O)[O-]	100098555	WWUFLSARDPULKC-QQHMKSMCSA-N	158.157	-0.227	30	30	ABEC	
N#CCN1C[C@@H](CO)OC1=O	39080900	YSAAMCRFBKSYCH-YFKPBYRVSA-N	156.141	-0.677	30	30	ABEC	
C#CCN1CCO[C@@H](CN)C1	39136792	QWKCINFXRFBRCU-QMMMGPOBSA-N	154.213	-0.721	30	30	ABEC	
NCC#CC(=O)O	3650513	JAGBKMXGOMEWNO-UHFFFAOYSA-N	99.089	-0.967	30	30	ABEC	
O=C(O)CN[C@H](CS)C(=O)O	5178955	VUCDIRJQEQYQRN-GSVOUGTGSA-N	179.197	-0.956	30	30	ABEC	
N/C(=N\O)c1ccno1	79064877	NKDDHOVYAFKMBE-UHFFFAOYSA-N	127.103	-0.231	30	30	ABEC	
CC#CC[C@@H]1NC(=O)NC1=O	34582540	WMKCRDMCEAEAOQ-YFKPBYRVSA-N	152.153	-0.392	30	30	ABEC	
C=C(CP(=O)(O)O)C(=O)OC	64549505	OCAMAQVVROGPGJ-UHFFFAOYSA-N	180.096	-0.107	30	30	ABEC	in-vitro
CO/C(N)=N/[N+](=O)[O-]	4901330	GLIKYKRDYKKEBJ-UHFFFAOYSA-N	119.080	-0.861	30	30	ABEC	
N#C[C@@H]1CCN1C(=O)[C@@H]1CCCN1	38476041	RFYMUEYOCGQVEL-YUMQZZPRSA-N	179.223	-0.137	30	30	ABEC	
CCOC(=O)C#C[C@H](C)O	35784069	UHUSKECRWHTFMW-LURJTMIESA-N	142.154	-0.066	30	30	ABEC	
C#CCNC(=O)/C=C/CN(C)C	308142630	IDHOTCYSPRIDDZ-AATRIKPKSA-N	166.224	-0.146	30	30	ABEC	
CN(C)C=Nn1cnnc1	16999908	QJKWUTUQKXWROV-UHFFFAOYSA-N	139.162	-0.369	30	30	ABEC	
CC(=O)NC1=C[C@@](C)(O)C=CC1=O	36456034	XDRRSHPWZDFMNM-VIFPVBQESA-N	181.191	-0.104	30	30	ABEC	
Cn1[nH]cc(C#N)c1=N	100222389	QELOBDPQZWYOPG-UHFFFAOYSA-N	122.131	-0.296	30	30	ABEC	
N/C(=N\[N+](=O)[O-])N1CCSCC1	20223484	XWSVIWNFLURUEP-UHFFFAOYSA-N	190.228	-0.458	30	30	ABEC	
N#CCCNC(N)=S	39200784	VXNXBSIHSBVJOA-UHFFFAOYSA-N	129.188	-0.267	30	30	ABEC	
N#CC1(CS(N)(=O)=O)CCC1	95883635	WFGDYFVNQJMRDW-UHFFFAOYSA-N	174.225	-0.031	30	30	ABEC	in-vitro
COC(=O)C[C@@H](C(=O)OC)[N+](=O)[O-]	106573549	GZVQSPNKUUBFSC-BYPYZUCNSA-N	191.139	-0.632	30	30	ABEC	
COC(=O)C#CC1CNC1	685954762	VUCKMJXBWDWARL-UHFFFAOYSA-N	139.154	-0.618	30	30	ABEC	
C#CCNC(=O)N1CCOCC1	39082622	CJIKWUXDVNYLJN-UHFFFAOYSA-N	168.196	-0.339	30	30	ABEC	
CCOC(=O)C/C(N)=N/N	4202667	FTLCBIIGDQBECJ-UHFFFAOYSA-N	145.162	-0.830	30	30	ABEC	
CN(CC#N)C(=O)[C@@H]1CCCN1	39082489	RLBBRFMISYSWIO-ZETCQYMHSA-N	167.212	-0.280	30	30	ABEC	
CN1CCN(C)C(=N\O)/C1=N/O	100281635	IJVDCSQCEFBYMF-SFECMWDFSA-N	172.188	-0.561	30	30	ABEC	
NC(=O)c1ccc(/C(N)=N\O)cn1	82164686	ZVEZCDUUNFNVPG-UHFFFAOYSA-N	180.167	-0.725	30	30	ABEC	
CC(=O)N[C@@H](CCS)C(=O)O	5138203	REYLLNRLWCBKCM-YFKPBYRVSA-N	177.225	-0.104	30	30	ABEC	
C=C(CN)CN	104558157	PRCGMIFKQRXNBS-UHFFFAOYSA-N	86.138	-0.540	30	30	ABEC	
N#CCC(=O)N1CC(O)C1	117467377	YIRZETJDPIIWKW-UHFFFAOYSA-N	140.142	-0.897	30	30	ABEC	
C#CCN(C)C(=O)[C@@H]1C[C@@H]1C(=O)O	129895251	OURRDSIEXRSTEU-RQJHMYQMSA-N	181.191	-0.201	30	30	ABEC	
CC(=O)N1CC(O)(CC#N)C1	307100426	TUYOXDFAMIHSTN-UHFFFAOYSA-N	154.169	-0.507	30	30	ABEC	
CC1COS(=O)(=O)OC1	205654500	JAABAXUXIQYUFF-UHFFFAOYSA-N	152.171	-0.086	30	30	ABEC	
C[C@@](O)(CO)CC#N	13524956	LTSXNYVOOTXJQP-YFKPBYRVSA-N	115.132	-0.357	30	30	ABEC	
N[C@H](CS)[C@@H](N)CS	34238203	GSIRDVJGELFZCO-ZXZARUISSA-N	152.288	-0.499	30	30	ABEC	
CO/C(N)=N/C#N	35270630	MOTITSOPBIRXOH-UHFFFAOYSA-N	99.093	-0.571	30	30	ABEC	
N#Cc1nc2c([n+]([O-])c1N)CCC2	39114003	TVCRROJGYFZBCE-UHFFFAOYSA-N	176.179	-0.342	30	30	ABEC	
C#C[C@H](N)[C@@H](C)OC	86576263	REQJDKXJYIQOHX-RITPCOANSA-N	113.160	-0.018	30	30	ABEC	
CO[C@@H](C=O)OCC=O	34287741	CUOMYDZNJOUCKP-RXMQYKEDSA-N	132.115	-0.627	30	30	ABEC	
N#CCC(=O)N1CCN(CCO)CC1	36231530	AODPMINRVKXUEM-UHFFFAOYSA-N	197.238	-0.963	30	30	ABEC	
N#C[C@H](N)[C@@H]1CCOC1	19261113	QMPXLKUDDODKEW-RITPCOANSA-N	126.159	-0.126	30	30	ABEC	in-vitro
CC(C)(N)C(=O)NO	69635549	IUTVWXZZHVZCQK-UHFFFAOYSA-N	118.136	-0.771	30	30	ABEC	in-vitro
N#C[C@@]1(CO)CCOC1	85893149	HGOJBWWYIBUZOK-ZCFIWIBFSA-N	127.143	-0.091	30	30	ABEC	
N#C[C@@H](N)[C@H]1CCOC1	19261118	QMPXLKUDDODKEW-NTSWFWBYSA-N	126.159	-0.126	30	30	ABEC	in-vitro
N#Cc1ncc(CN)cn1	39052121	KSWGPGWIHUIGJM-UHFFFAOYSA-N	134.142	-0.193	30	30	ABEC	
O=C1NCC[C@H]1C(=O)C1=CNCCC1	32135318	XNNJMFYXJWGMRX-QMMMGPOBSA-N	194.234	-0.041	30	30	ABEC	
N/N=C(\C(N)=O)c1ccccc1	196493347	RZGCNNOKSNARFY-XFFZJAGNSA-N	163.180	-0.165	30	30	ABEC	
CN/C(=N/C#N)NC[C@H]1CCCO1	4290350	LNHAKIFYOPLTHG-SSDOTTSWSA-N	182.227	-0.189	30	30	ABEC	
Cc1cnc(C(=O)NO)c[n+]1[O-]	39113685	IZVSGHODVWYSPD-UHFFFAOYSA-N	169.140	-0.858	30	30	ABEC	
NOCC#Cc1ncccn1	39049725	ONPHCLRSPNIDKR-UHFFFAOYSA-N	149.153	-0.282	30	30	ABEC	
COC(=O)C#C[C@@H](C)N	208208937	MBUPVPFZYBPQOJ-RXMQYKEDSA-N	127.143	-0.490	30	30	ABEC	
NS(=O)(=O)CC[C@@H]1CO1	718539716	BHNHLIPWDRQNFK-SCSAIBSYSA-N	151.187	-0.936	30	30	ABEC	
C=C[C@@](C)(N)C(=O)O	32218058	PMCCQCBPRLCNMT-RXMQYKEDSA-N	115.132	-0.026	30	30	ABEC	
C#CCCN(C)CCO	39077553	VDXCQWFSLPERMO-UHFFFAOYSA-N	127.187	-0.066	30	30	ABEC	
CC(=O)C1=C(C)OC(=O)C1=O	39070084	BRTSQGXYMKNDTG-UHFFFAOYSA-N	154.121	-0.025	30	30	ABEC	
C#CCN(C)S(C)(=O)=O	34211334	BRAXPECREYYDDX-UHFFFAOYSA-N	147.199	-0.489	30	30	ABEC	
N#CCCNC(=O)[C@H]1CCC(=O)N1	5839611	GHLBKKZYWHGKCK-ZCFIWIBFSA-N	181.195	-0.705	30	30	ABEC	
COCn1cnc(N)c1C#N	75539389	QFBNOAFBZDOARN-UHFFFAOYSA-N	152.157	-0.059	30	30	ABEC	
N#C[C@@H]1CN1C(N)=O	5192154	RMSRKYVNQYEPHO-BGWBRYIUSA-N	111.104	-0.727	30	30	ABEC	
COc1cc(/C(N)=N\O)ncn1	107330882	QORWWNIZABMPLQ-UHFFFAOYSA-N	168.156	-0.420	30	30	ABEC	
C=C1CN[C@H](C(=O)N(C)C)C1	39064919	LZBUNNBXDONMHJ-ZETCQYMHSA-N	154.213	-0.007	30	30	ABEC	
O=C1C=CC(O)(CC(=O)O)C=C1	14497225	RFJUCKOEXRTZPN-UHFFFAOYSA-N	168.148	-0.113	30	30	ABEC	
C#C[C@@H]1CC(=O)N1CO	39048874	UIFHWKAPUHEDFO-RXMQYKEDSA-N	125.127	-0.830	30	30	ABEC	
C#CC(C)(C)NCCO	70534220	VXJGQOYSBXKDRL-UHFFFAOYSA-N	127.187	-0.020	30	30	ABEC	
CC(=O)N1CC(=O)N=C1/N=C(/C)O	95923470	ZEJIBYLBEXEYJA-UHFFFAOYSA-N	183.167	-0.293	30	30	ABEC	
C[C@@]1(C=O)CO1	6067355	ARDBEZFTUVBDOJ-SCSAIBSYSA-N	86.090	-0.026	30	30	ABEC	
C#CC#CCN	104641495	HBHNOOGQTIDKQX-UHFFFAOYSA-N	79.102	-0.418	30	30	ABEC	
C=CCOC[C@H](O)CNC(=N)N	33611139	GAUBBDJSGNOAHW-ZCFIWIBFSA-N	173.216	-0.967	30	30	ABEC	
C=C[C@H]1OC[C@H](O)CO1	100064782	RCORSHSFJCXHTF-OLQVQODUSA-N	130.143	-0.094	30	30	ABEC	
CC#C[C@H](O)C(C)=O	39067167	DTCHFPPUINCOJM-LURJTMIESA-N	112.128	-0.040	30	30	ABEC	
N#CCNC1COC1	87195268	CTZFCPARDHEZGU-UHFFFAOYSA-N	112.132	-0.502	30	30	ABEC	
CN(/C=N/C#N)CC#N	197883603	LGGGIAGMIUESBA-VMPITWQZSA-N	122.131	-0.049	30	30	ABEC	
N/C(=N\O)[C@H]1CCCO1	83710178	BUJKKJPAYVBEFR-SCSAIBSYSA-N	130.147	-0.088	30	30	ABEC	in-vitro
N#C[C@@H]1C[C@H](O)[C@@H](CO)O1	137311390	FXOCGLGSNBTIAA-HCWXCVPCSA-N	143.142	-0.979	30	30	ABEC	
C#CC[C@@H](O)C(=O)OCC	22004577	QHSXWCWVPSBMHG-ZCFIWIBFSA-N	142.154	-0.066	30	30	ABEC	
CC(C)=NN1CCN(C)C(=O)C1=O	39114402	UBIKVQZVYDZWIR-UHFFFAOYSA-N	183.211	-0.317	30	30	ABEC	
N#C[C@@H]1CNC(=O)O1	39244250	BJMSENVBJXEWRK-GSVOUGTGSA-N	112.088	-0.382	30	30	ABEC	
C[C@@H]1O[C@@]1(C#N)CO	39132089	GOJMNVXAWCLOLN-WHFBIAKZSA-N	113.116	-0.340	30	30	ABEC	
CN[C@@]1(C#N)CCOC1	70971093	OKCJTEUGXBKMSC-ZCFIWIBFSA-N	126.159	-0.112	30	30	ABEC	in-vitro