smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COC(=O)/C(C#N)=C(/C)C=C(C)C	1713977	LUDWAMZRKOZGSY-HJWRWDBZSA-N	179.219	1.966	50	40	ADGB	
Cl[C@H]1C[C@@H]2O[C@H](Cl)C[C@@H]2O1	5328453	PZJFLZJWYKVKIT-OMMKOOBNSA-N	183.034	1.694	50	40	ADGB	
O=C/C=C/C1CC1	34101950	KZZDSVLUZALMOT-OWOJBTEDSA-N	96.129	1.152	50	40	ADGB	
ClC[C@H]1CC(Br)=NO1	34585864	SIFBDXQCIOWUQC-GSVOUGTGSA-N	198.447	1.723	50	40	ADGB	
CCO[Si](C)OCC	195814918	GAURFLBIDLSLQU-UHFFFAOYSA-N	133.243	1.177	50	40	ADGB	
O=C(Cl)c1ccccc1O	1997104	DVIHKVWYFXLBEM-UHFFFAOYSA-N	156.568	1.771	50	40	ADGB	
C[C@H](C(=O)Cl)n1cc(Cl)cn1	47218749	FBUOZHJIIWUJAJ-SCSAIBSYSA-N	193.033	1.863	50	40	ADGB	
CC(C)(C)C(C#N)=C(C#N)C#N	374461	HLLPSAQSLQEWFP-UHFFFAOYSA-N	159.192	1.900	50	40	ADGB	
CC(=O)N/N=C/c1cccs1	3140960	ORWBRBPZPHAGNA-VMPITWQZSA-N	168.221	1.218	50	40	ADGB	
O=C1O[C@@H](Cl)[C@@H](Cl)O1	1733749	BETICXVUVYXEJX-XIXRPRMCSA-N	156.952	1.283	50	40	ADGB	in-vitro
COc1cc(/C=C/C#N)ccc1O	1787412	XLZOBXJSXAVHDP-NSCUHMNNSA-N	175.187	1.938	50	40	ADGB	
CC(C)OCCCN=C=S	3882603	UKKBSXMJKOPODB-UHFFFAOYSA-N	159.254	1.904	50	40	ADGB	
C[C@H]1CCCN(C(=O)[C@@H](C)Cl)C1	3887348	IZPHVEGBLJKFCH-JGVFFNPUSA-N	189.686	1.872	50	40	ADGB	
C#CC(CC)(CC)NC(=O)CCl	4219085	VDOZOTGHVBYQFC-UHFFFAOYSA-N	187.670	1.533	50	40	ADGB	
COC(=O)c1ccc(CCl)nc1	34530829	UAYKHVMBFFBZFI-UHFFFAOYSA-N	185.610	1.607	50	40	ADGB	in-vitro
Cc1nccc(CCl)n1	39052749	UCKYCHMKMAVSJI-UHFFFAOYSA-N	142.589	1.524	50	40	ADGB	in-vitro
CC[C@@H](CCl)N(C)C	6411890	FFOIFFOKBPMNKA-LURJTMIESA-N	135.638	1.565	50	40	ADGB	
CN1CCC(=C(C#N)C#N)CC1	19910306	XPIBLKDWWLFHLD-UHFFFAOYSA-N	161.208	1.056	50	40	ADGB	
C[C@@H](F)Cl	81914736	YACLCMMBHTUQON-UWTATZPHSA-N	82.505	1.541	50	40	ADGB	
CC1=C[C@H](C)[C@H]2C(=O)OC(=O)[C@H]2C1	97949425	SKPUPCBFIIMALK-BIIVOSGPSA-N	180.203	1.288	50	40	ADGB	
NN[C@H]1CCCCC[C@H]1Cl	104563327	GUUFQKHEYOYSDK-RQJHMYQMSA-N	162.664	1.390	50	40	ADGB	
C[C@@]12C(=O)OC(=O)[C@@H]1[C@H]1CC[C@H]2C1	239562700	KURYGOWCQOQZRG-QFNGTQGLSA-N	180.203	1.122	50	40	ADGB	
CC[C@H](C)/C(C)=N/NC(N)=O	5734872	DWIRBWNEVXLQMC-XRNQXKHXSA-N	157.217	1.077	50	40	ADGB	
COc1ccccc1CCN=C=O	11802371	FRZQNYNSTDOTIK-UHFFFAOYSA-N	177.203	1.574	50	40	ADGB	
BrCCOC1CCC1	50520401	IOGJSQPKPOTIOR-UHFFFAOYSA-N	179.057	1.950	50	40	ADGB	in-vitro
[C-]#[N+][C@H](CCC)C(=O)OC	95697973	UCFJXOTYDWHYEF-ZCFIWIBFSA-N	141.170	1.247	50	40	ADGB	
O=S(=O)(F)NC1CCCCC1	168495360	FUWAZHSUFWRMKA-UHFFFAOYSA-N	181.232	1.123	50	40	ADGB	
COC(=O)[C@H](SC)[C@@H](C)Cl	5532714	PARKCHHWTGDSSD-RFZPGFLSSA-N	182.672	1.518	50	40	ADGB	
C[n+]1ccn(C(F)(F)[C@@H](F)Cl)c1	70450790	NBTCDAAOTRRIGK-RXMQYKEDSA-N	199.583	1.396	50	40	ADGB	
CC(=O)Oc1ccc([C@H](O)C#N)cc1	100072311	XYFHMGVHCBRZGV-SNVBAGLBSA-N	191.186	1.169	50	40	ADGB	
C=C(C)C(=O)OCCBr	1561513	AOUSBQVEVZBMNI-UHFFFAOYSA-N	193.040	1.501	50	40	ADGB	in-vitro
N=C(N)CCCCCl	2547119	STVCMVZLOVBLHQ-UHFFFAOYSA-N	134.610	1.331	50	40	ADGB	
C=CCN1C(=O)CS/C1=C\C#N	14241054	MTXATXXKRNCMDA-BAQGIRSFSA-N	180.232	1.113	50	40	ADGB	
N#C/C(=C/O)c1nc2ccccc2[nH]1	100178363	PGUFXFMJESTTAE-SREVYHEPSA-N	185.186	1.985	50	40	ADGB	
ClCN(CCl)CCl	1674451	HKILHUMTXVCAMT-UHFFFAOYSA-N	162.447	1.877	50	40	ADGB	
O=C(Cl)c1cnn(C(F)F)c1	585142915	MYYZVMOPKZJPSN-UHFFFAOYSA-N	180.541	1.657	50	40	ADGB	
N#CS[C@H]1CCC[C@@H]1O	1665881	GOSILQHUGXGESK-WDSKDSINSA-N	143.211	1.114	50	40	ADGB	
C/C=N/NC(=O)c1ccccc1O	3899022	DOGVUUYDPVEUHJ-WTDSWWLTSA-N	178.191	1.128	50	40	ADGB	
CS/C(C#N)=C(\C#N)SC	1592101	JYGDGMIEJUMABD-AATRIKPKSA-N	170.262	1.971	50	40	ADGB	
C[N+]1(CCl)CCCCC1	4099391	HQHXUSKGSSTPFI-UHFFFAOYSA-N	148.657	1.813	50	40	ADGB	
N#CC1=C(N)S[C@@H]2CSCC2=C1	19229992	RLRJPKJJMWSMDQ-SSDOTTSWSA-N	196.300	1.469	50	40	ADGB	
CC(C)NNC(=O)Cc1ccccc1	39471634	ISFOMPMDTUTDAF-UHFFFAOYSA-N	192.262	1.258	50	40	ADGB	
FC(F)(F)OCBr	80440350	QOFGGNBBKFDFJX-UHFFFAOYSA-N	178.935	1.875	50	40	ADGB	
Cc1nn(C)c(C)c1SC#N	96191911	AAMRANHLXOVKEJ-UHFFFAOYSA-N	167.237	1.610	50	40	ADGB	
COc1ccccc1C=CC=O	1857775758	KKVZAVRSVHUSPL-UHFFFAOYSA-N	162.188	1.907	50	40	ADGB	
C/C=C/C=N\NC(=O)c1ccncc1	4474522	YLWYNCPRXFCNLQ-OBBGFGQDSA-N	189.218	1.373	50	40	ADGB	in-man
CN(C)c1ncccc1C(=O)Cl	19801869	KYPRWKRDZMHXPT-UHFFFAOYSA-N	184.626	1.527	50	40	ADGB	in-vitro
CC(=O)O[C@H](C)Br	38292592	IIASCQBFNHWZBE-GSVOUGTGSA-N	167.002	1.290	50	40	ADGB	in-vitro
C[Si](C)(C)O[C@@]1(C#N)CCCOC1	203475319	BBVSQXHHCGNIHG-SECBINFHSA-N	199.326	1.911	50	40	ADGB	
Nc1ccc(C(=O)Cl)cc1	2023007	JCQPONUUPNAEGZ-UHFFFAOYSA-N	155.584	1.648	50	40	ADGB	
C/C(=N/NC(N)=O)C1=CCCC1	5503144	WASSZXWWBFBCOG-POHAHGRESA-N	167.212	1.141	50	40	ADGB	
CC/C=N/NC(=O)OCC	16889861	VEAGJQUSENXLAO-FNORWQNLSA-N	144.174	1.128	50	40	ADGB	
[C-]#[N+][C@H](C(=O)OC)[C@@H](C)CC	95713410	DMWCFKAFLLZZPE-BQBZGAKWSA-N	155.197	1.493	50	40	ADGB	
C[C@H]1CCCC[C@H]1NC(=O)CCl	1461658	SOESMQGNIBIAOH-JGVFFNPUSA-N	189.686	1.920	50	40	ADGB	in-vitro
ClCCN1CCC[C@@H]1CCl	1669242	AGZAPLWRPZMOQT-SSDOTTSWSA-N	182.094	1.928	50	40	ADGB	
CC(=O)CI	1613258	WEFSXBPMNKAUDL-UHFFFAOYSA-N	183.976	1.010	50	40	ADGB	
ClC[C@@H]1CO[C@@]2(CCCO2)O1	5175407	LOLKVYWEDNQMDY-RQJHMYQMSA-N	178.615	1.105	50	40	ADGB	
CC1=C/C(=N\NC(=O)C2CC2)CC1	33044059	VRUMVIVKJJRCOX-LUAWRHEFSA-N	178.235	1.609	50	40	ADGB	
CCOC(=O)[C@H](Cl)C(C)(F)F	39342117	VSTVDNSUGRBIKT-BYPYZUCNSA-N	186.585	1.812	50	40	ADGB	
Cc1nn(C)cc1C=C(C#N)C#N	2750194	ZXEGXWYVHJDRHP-UHFFFAOYSA-N	172.191	1.159	50	40	ADGB	
C[C@@](C#N)(NC(=O)CCl)C1CC1	3886762	MKSQURQXAPQYAE-QMMMGPOBSA-N	186.642	1.034	50	40	ADGB	in-vitro
CCC/C=N\NC(=O)OCC	4742447	SIKXBWNAXMOMJO-VURMDHGXSA-N	158.201	1.518	50	40	ADGB	
N#CC(C#N)=C1NCc2ccccc2N1	6269860	SQQUGLPQNRJPCK-UHFFFAOYSA-N	196.213	1.460	50	40	ADGB	
O=C(CCl)C1(F)CC1	34621610	SIUGDIYNSOUYME-UHFFFAOYSA-N	136.553	1.296	50	40	ADGB	
CC(C)OCCCNC(=O)CCl	1586539	HFJJNACFLCCTFA-UHFFFAOYSA-N	193.674	1.157	50	40	ADGB	in-vitro
CC(=O)N[C@H]1CCCC[C@H]1Cl	1712115	FDJBPALZTFVDEV-SFYZADRCSA-N	175.659	1.673	50	40	ADGB	
O=C1O[C@H](Cl)[C@@H](Cl)O1	1733750	BETICXVUVYXEJX-LWMBPPNESA-N	156.952	1.283	50	40	ADGB	in-vitro
O=[S@]1Nc2ccccc2S1	8618830	ZXKRHAKTQWHNEC-JTQLQIEISA-N	171.246	1.783	50	40	ADGB	
ClCCN1CCSCC1	31342724	FZAWPBDFRQGFGZ-UHFFFAOYSA-N	165.689	1.274	50	40	ADGB	in-vitro
N#CCC[C@H](Cl)CC#N	104515447	QPTHKESVLVWVSE-LURJTMIESA-N	142.589	1.811	50	40	ADGB	
N#C/C(=C/c1cccs1)C(N)=O	143908	BTCIBXVDLXOYIT-XQRVVYSFSA-N	178.216	1.140	50	40	ADGB	
CCC[C@H](C)NC(=O)CCl	3267889	HPHVAPYQLXDAKA-LURJTMIESA-N	163.648	1.530	50	40	ADGB	
O=C1NC[C@@H](CBr)S1	14951200	SBLHKCAPCNGEQB-GSVOUGTGSA-N	196.069	1.206	50	40	ADGB	
C[C@](O)(CBr)C1CC1	238441839	UDFROXVITYXNBT-LURJTMIESA-N	179.057	1.542	50	40	ADGB	
O=C=Nc1nccnc1Cl	242750317	ZLHULLAYLPKBEQ-UHFFFAOYSA-N	155.544	1.097	50	40	ADGB	
CC/C(=N\NC(N)=O)c1ccccc1	18295	CIRHAKPWVMBBTB-FMIVXFBMSA-N	191.234	1.469	50	40	ADGB	
O=N[C@H]1CC=C[C@@H]1Cl	5004377	UTHQJHAEGGCDJB-WHFBIAKZSA-N	131.562	1.689	50	40	ADGB	
CC/C=C(/C#N)C(=O)OCC	33938918	HECULCWTVRHVGP-ALCCZGGFSA-N	153.181	1.409	50	40	ADGB	
CCOC(=O)OCCCCl	157289754	KILPFGBXUPRIEP-UHFFFAOYSA-N	166.604	1.788	50	40	ADGB	
Cc1cnc(NC(=O)CCl)s1	378470	ODWMWRAOMBZILP-UHFFFAOYSA-N	190.655	1.629	50	40	ADGB	in-vitro
CN(C)c1ccc(CCl)cn1	40885210	WYIVUOHNYIKHEA-UHFFFAOYSA-N	170.643	1.886	50	40	ADGB	
CCc1ccccc1NC(=O)NN	36948241	PDCGUTYPGMHDEG-UHFFFAOYSA-N	179.223	1.244	50	40	ADGB	
NCCCSSCCCN	3627900	RSNVLCAXJNGKPQ-UHFFFAOYSA-N	180.342	1.065	50	40	ADGB	
CC1(C)C(=O)[C@H](Cl)[C@@H]2C=C[C@H]1O2	3851529	VRPHBMGOLURNSB-RRKCRQDMSA-N	186.638	1.526	50	40	ADGB	
O=C(F)C(F)(F)C(F)(F)Cl	4253760	LEUNDTZNUNGZFN-UHFFFAOYSA-N	182.475	1.949	50	40	ADGB	
CC(C)CCNC(=O)[C@@H](C)Cl	19511472	FFVVYXGZRFGDQB-SSDOTTSWSA-N	177.675	1.776	50	40	ADGB	in-vitro
CCOC(=O)N(C)/N=N/CCCl	104266688	USWACFKAYKLOCN-CMDGGOBGSA-N	193.634	1.681	50	40	ADGB	
C[C@]1(CO)C[C@H]1Br	22014324	XPVIADXMRUCZDP-RFZPGFLSSA-N	165.030	1.152	50	40	ADGB	in-vitro
O=C(Cl)c1cnc(Cl)cn1	34497889	CFEMQJVHMRAYNZ-UHFFFAOYSA-N	176.990	1.509	50	40	ADGB	in-vitro
COc1ccc(/C(C=O)=C\O)cc1	153809	WASQXFIYEDZPDK-TWGQIWQCSA-N	178.187	1.793	50	40	ADGB	
C=CC(=O)Oc1ccc([N+](=O)[O-])cc1	1727833	PSRGGEQXKSZPRF-UHFFFAOYSA-N	193.158	1.686	50	40	ADGB	in-vitro
N[C@H](C(=O)Cl)c1ccccc1	19701744	MEAZEHJUPLREOQ-ZETCQYMHSA-N	169.611	1.452	50	40	ADGB	in-vitro
CC(C)COC(=O)CBr	32154817	UOUQDZFAJUNYQQ-UHFFFAOYSA-N	195.056	1.581	50	40	ADGB	in-vitro
C/C=C/C(=O)OCCBr	143807095	AWRZRDDAUJCCGF-NSCUHMNNSA-N	193.040	1.501	50	40	ADGB	
ClC[C@H]1CC(c2ccccn2)=NO1	217845261	SAKLUFTWNBHCNZ-SSDOTTSWSA-N	196.637	1.813	50	40	ADGB	
CCOC1=C/C(=N/NC(N)=O)CCC1	17300217	DXUMHQSDKXSVPC-YRNVUSSQSA-N	197.238	1.115	50	40	ADGB	
FC(F)Cn1ccc(CCl)n1	72209453	FOBYDQDOSYCGBW-UHFFFAOYSA-N	180.585	1.887	50	40	ADGB	in-vitro
[C-]#[N+][C@@H](CC(C)C)C(=O)OC	95697990	ZWTPUHSQAWCFFP-ZETCQYMHSA-N	155.197	1.493	50	40	ADGB	
CC(=O)N/N=C(/C)[C@@H]1C[C@@H]2CC[C@@H]1C2	101156393	ZZCMOVIFHMZOHY-UREHVPMHSA-N	194.278	1.935	50	40	ADGB	
ClC[C@H]1O[C@@H]1CCl	1648239	VUSYFNXNYLAECV-QWWZWVQMSA-N	140.997	1.231	50	40	ADGB	
C[C@H](Cl)C(=O)N1CCC[C@@H](C)C1	3887349	IZPHVEGBLJKFCH-SFYZADRCSA-N	189.686	1.872	50	40	ADGB	
O[C@H]1CCCN(CCCCl)C1	42470242	MUNUUSYTXATJMQ-QMMMGPOBSA-N	177.675	1.072	50	40	ADGB	
O=C(Cl)O[C@@H]1CCOC1	34525998	BULSKJQNVXVGHX-SCSAIBSYSA-N	150.561	1.151	50	40	ADGB	
CC(=O)N/N=C/c1cc(C)n(C)c1C	408772048	MVGGVRLKWTVGNR-IZZDOVSWSA-N	193.250	1.112	50	40	ADGB	
CC(C)c1noc(C(=O)Cl)n1	1772715094	VTRGWAXUVQJRRI-UHFFFAOYSA-N	174.587	1.572	50	40	ADGB	
CCCOCCl	2507815	VHUQXPJHMISKGS-UHFFFAOYSA-N	108.568	1.609	50	40	ADGB	
Cc1cc(C)n(CC(=O)Cl)n1	6271303	GAYSACDBBKEJLY-UHFFFAOYSA-N	172.615	1.265	50	40	ADGB	
BrCC[C@H]1CCCNC1	95079883	VBAALADPLZNCLO-SSDOTTSWSA-N	192.100	1.771	50	40	ADGB	
CCC[C@H](O)Cl	34101261	LVZIWKFQFKNSMO-BYPYZUCNSA-N	108.568	1.344	50	40	ADGB	
CCC(=N)NNC(=O)OC(C)(C)C	1649371	DHIIGGBUSJELIL-UHFFFAOYSA-N	187.243	1.403	50	40	ADGB	
C/C(=N/NC(N)=O)C1CCC(C)CC1	17159717	LXVFXTIBUDCFOP-WQLSENKSSA-N	197.282	1.857	50	40	ADGB	
COc1ncccc1N=C=S	143744002	XTUAFLZKZLLDNU-UHFFFAOYSA-N	166.205	1.825	50	40	ADGB	
BrCCc1ncon1	1987945374	FRGWDSNXRRCNIE-UHFFFAOYSA-N	177.001	1.007	50	40	ADGB	
C[C@H]1CN1SSN1C[C@@H]1C	4744267	HYOINPADVXWFGH-LHZZQDSXSA-N	176.310	1.606	50	40	ADGB	
Fc1cnc(CBr)nc1	88189851	NAUMXARDVGJYKK-UHFFFAOYSA-N	191.003	1.511	50	40	ADGB	in-vitro
O=CC1=CN[C@H](Cl)C(Cl)=C1	521824920	NSFPTRVGDZPHPA-LURJTMIESA-N	178.018	1.360	50	40	ADGB	
CC(=C(C#N)C#N)C1CC1	87706	NBGFGYXYMAHCID-UHFFFAOYSA-N	132.166	1.760	50	40	ADGB	
CC(C)/C=C/C=O	1602581	RIWPMNBTULNXOH-ONEGZZNKSA-N	98.145	1.398	50	40	ADGB	
C=COC(=O)CBr	2555323	DFEHSFZILGOAJK-UHFFFAOYSA-N	164.986	1.068	50	40	ADGB	
CC(=O)CC(=O)NNc1ccccc1	6022404	JPHQMLCPPKLSDG-UHFFFAOYSA-N	192.218	1.109	50	40	ADGB	
O[C@@H]1[C@@H]2CC[C@H](C2)[C@H]1Cl	138701422	QMEJABBJPKHUJS-DBRKOABJSA-N	146.617	1.385	50	40	ADGB	
CCOC(=O)N/N=C1/C[C@H]2C=CC[C@@H]12	4150407	WFQZHIOGLASSOE-LLUJFGFTSA-N	194.234	1.685	50	40	ADGB	
Cc1c(C=C(C#N)C#N)cnn1C	2750472	CWPBZSYMLYBUPR-UHFFFAOYSA-N	172.191	1.159	50	40	ADGB	
[C-]#[N+]CCC	53684273	FFDKYFGBIQQMSR-UHFFFAOYSA-N	69.107	1.316	50	40	ADGB	in-vivo
Cn1c(CCl)nc2cccnc21	76041087	KGIREHHCIIXLFA-UHFFFAOYSA-N	181.626	1.707	50	40	ADGB	
Nc1ncc(CCl)s1	85389455	YNWQHHGSQCQVQD-UHFFFAOYSA-N	148.618	1.464	50	40	ADGB	
C=C(C#N)C(=O)OCC(C)C	2039991	QRWOVIRDHQJFDB-UHFFFAOYSA-N	153.181	1.265	50	40	ADGB	in-man
COC(=O)C[C@@H](C)Br	2579095	WJYBMWHJTZBYSO-SCSAIBSYSA-N	181.029	1.333	50	40	ADGB	
C/C=C\C=N/NC(=O)N/N=C/C=C\C	17311396	HPRSHVDHVRKXRU-IDXRENGGSA-N	194.238	1.409	50	40	ADGB	
C=CCOC(=O)[C@H](C)Br	33835702	FHZWOBCLWMGXII-YFKPBYRVSA-N	193.040	1.499	50	40	ADGB	
C[C@@H](Cl)CC(=O)Cl	38324772	ATANUYPSKXKEDC-GSVOUGTGSA-N	140.997	1.769	50	40	ADGB	
O=CC1=CC=CC=CC1	62715101	NCPTVZJYPXMSFL-UHFFFAOYSA-N	120.151	1.628	50	40	ADGB	
[C-]#[N+][C@@H]1CCN(C(=O)OC(C)(C)C)C1	100616897	CCOTXXVUCIOSMC-MRVPVSSYSA-N	196.250	1.915	50	40	ADGB	
ClCc1csc2ncnn12	495556	ZJXBVQYJTPMORJ-UHFFFAOYSA-N	173.628	1.530	50	40	ADGB	
CO[C@@H]1OCCC[C@@H]1Br	1641062	KDNZVQWZDAOKBR-NTSWFWBYSA-N	195.056	1.533	50	40	ADGB	
O=C(O)[C@@H]1CCCC[C@@H]1Cl	4536692	UOYCVJQBIVUXEK-RITPCOANSA-N	162.616	1.869	50	40	ADGB	
O=C(CCl)CCCl	5178717	UDNZDMGFDFBONM-UHFFFAOYSA-N	140.997	1.423	50	40	ADGB	in-vitro
CC[C@@H](O)CBr	14807113	DMRXISNUOWIOKV-SCSAIBSYSA-N	153.019	1.152	50	40	ADGB	in-vitro
C[C@]1(C(=O)O)C[C@H]1Br	16034539	AQAFCWJNUSCJIA-WUJLRWPWSA-N	179.013	1.245	50	40	ADGB	
N#CC(C#N)=C(N)Cc1ccccc1	34300995	SNUUDMACGLEKBH-UHFFFAOYSA-N	183.214	1.489	50	40	ADGB	
O[C@@H]1CCC[C@@H]1Cl	16137618	MCCNFMGRUXKBFV-CRCLSJGQSA-N	120.579	1.139	50	40	ADGB	
Cc1ccc([C@H](O)C#N)cc1F	100912463	WVVRWWYTEHSART-SECBINFHSA-N	165.167	1.691	50	40	ADGB	
CCOC(=O)[C@@H]1CCC[C@@H]1N=C=S	4262586	IDCQKRRLLDGLAD-SFYZADRCSA-N	199.275	1.821	50	40	ADGB	
CCOC(=O)N(C)/N=N\CCCl	17174967	USWACFKAYKLOCN-HJWRWDBZSA-N	193.634	1.681	50	40	ADGB	
Cc1sc(C(=O)NN)cc1Cl	85393270	RYDWIASPQKDNLA-UHFFFAOYSA-N	190.655	1.313	50	40	ADGB	
CCOC(=O)C(C#N)=C1CCC1	114254392	SPKDGXLKDFVVAW-UHFFFAOYSA-N	165.192	1.554	50	40	ADGB	
O[C@@H](CBr)C1CCC1	238722841	ILGQSMKSIDJVCS-LURJTMIESA-N	179.057	1.542	50	40	ADGB	
O=C/C=C\c1ccc([N+](=O)[O-])cc1	8579449	ALGQVMMYDWQDEC-UPHRSURJSA-N	177.159	1.807	50	40	ADGB	
Fc1ccc(CCl)nc1	88189344	YHIOCGXGAXHMDQ-UHFFFAOYSA-N	145.564	1.960	50	40	ADGB	in-vitro
O=C(NC1CC1)C(Cl)Cl	166887	BLRFDMOFTKEFJQ-UHFFFAOYSA-N	168.023	1.069	50	40	ADGB	
CCC[C@](C)(O)C#N	81135740	DOTBWZRLSYDMSC-LURJTMIESA-N	113.160	1.061	50	40	ADGB	
O=C(CC1CC1)OC(=O)CC1CC1	100519221	STRUZPRINLOLME-UHFFFAOYSA-N	182.219	1.656	50	40	ADGB	
CO[Si](C)(CCCN=C=O)OC	196306488	NNTRMVRTACZZIO-UHFFFAOYSA-N	189.287	1.077	50	40	ADGB	
COP(=O)(CCl)OC	1676370	ZPPWLEBZLAFBSP-UHFFFAOYSA-N	158.521	1.669	50	40	ADGB	
CC(C)=NNC(=O)c1ccc(O)cc1	5382940	JXCOIQKKTLVKQU-UHFFFAOYSA-N	192.218	1.518	50	40	ADGB	
O=C(Cl)c1cnc2n1CCC2	16124737	BXKZCOROXGEBTQ-UHFFFAOYSA-N	170.599	1.208	50	40	ADGB	
CCC/C=C(\C#N)C(=O)O	1697306	RMCPVXOVNVHHAJ-GQCTYLIASA-N	139.154	1.321	50	40	ADGB	in-vitro
O=CN/N=C/c1cc(Cl)ccc1O	1710940	XYAGSTBNTQHCMN-ONNFQVAWSA-N	198.609	1.126	50	40	ADGB	
C/C(=N/NC(N)=O)C1=CCCCC1	5503146	ZMSUFTFAMSCUBG-XFFZJAGNSA-N	181.239	1.531	50	40	ADGB	
C=C/C=N/NC(=O)c1ccccc1O	6022028	ZWLSVJJIUNDZGQ-YRNVUSSQSA-N	190.202	1.294	50	40	ADGB	
CC[C@H](C)C/C(C)=N\NC(N)=O	16929751	PFHXAAMUZKXCPD-FQUWQITNSA-N	171.244	1.467	50	40	ADGB	
BrCc1ccon1	38916071	OHUCPYWPUWLNQI-UHFFFAOYSA-N	161.986	1.570	50	40	ADGB	
FC(F)Br	95707966	GRCDJFHYVYUNHM-UHFFFAOYSA-N	130.919	1.604	50	40	ADGB	
O=C/C(=C/O)c1ccncc1	100052386	WCURBFWHPRKKRE-YVMONPNESA-N	149.149	1.179	50	40	ADGB	
CCOC(=O)N/N=C1/C[C@@H]2C=CC[C@H]12	4150406	WFQZHIOGLASSOE-CCANKMGHSA-N	194.234	1.685	50	40	ADGB	
CO[C@@H]1[C@@H]2CC[C@H]1[C@@H](N=O)[C@H]2Cl	5031355	NAOGWCBWGSVAFB-DWOUCZDBSA-N	189.642	1.784	50	40	ADGB	
CCO/C(CC)=C(/C#N)C(=O)OC	75576216	PHMKMMIALXAYOM-FPLPWBNLSA-N	183.207	1.384	50	40	ADGB	
CCCC[C@@H](O)C#N	85547019	VKIGAWAEXPTIOL-ZCFIWIBFSA-N	113.160	1.061	50	40	ADGB	
N#C/C=C(\O)c1ccncc1	100854720	FJABQYFJDMKVKI-QPIMQUGISA-N	146.149	1.504	50	40	ADGB	
N#CC(C#N)=C(S)S	100952370	LSVUOWMSWQDBMT-UHFFFAOYSA-N	142.208	1.105	50	40	ADGB	
C[C@H](Cl)c1cnccn1	70026244	ZWKXHANKOPXXJF-YFKPBYRVSA-N	142.589	1.776	50	40	ADGB	in-vitro
COC[C@H](C)O[Si](C)(C)C	196531984	NWBDNWPZFNUJHX-ZETCQYMHSA-N	162.305	1.873	50	40	ADGB	
CC(C)(C)[S@](=O)/C=N/CCl	407947249	CNGIWRAWUZJMRF-VHODGJRUSA-N	181.688	1.758	50	40	ADGB	
CCOC(=O)C[C@H](C)N=C=S	2390102	BJPWLYQGLIRJLZ-LURJTMIESA-N	173.237	1.431	50	40	ADGB	in-vitro
O=S=NCCCCl	4758088	SIHIYCFNKZXMJN-UHFFFAOYSA-N	139.607	1.012	50	40	ADGB	
CCOC1=C/C(=N\NC(N)=O)CCC1	4783186	DXUMHQSDKXSVPC-XFFZJAGNSA-N	197.238	1.115	50	40	ADGB	
O=N[C@H]1CC=C[C@H]1Cl	5004379	UTHQJHAEGGCDJB-UHNVWZDZSA-N	131.562	1.689	50	40	ADGB	
CC(C)C(C)(C)NC(=O)CCl	202613186	ABTXACHPGNUGKO-UHFFFAOYSA-N	177.675	1.776	50	40	ADGB	
CC(=O)N(CCCl)CCCl	1659799	QCWXUDBGALHWKK-UHFFFAOYSA-N	184.066	1.313	50	40	ADGB	
CC(C)CCNC(=O)C(Cl)Cl	1794305	LLTJBNXCNDWEBM-UHFFFAOYSA-N	198.093	1.952	50	40	ADGB	
C/C=C(/C)C=O	2039911	ACWQBUSCFPJUPN-HYXAFXHYSA-N	84.118	1.152	50	40	ADGB	endogenous,in-man
CCCc1cc(C(=O)NN)sc1C	3393984	LVDUQALUUPLQNM-UHFFFAOYSA-N	198.291	1.613	50	40	ADGB	
O=S1(=O)CC[C@H](CCCl)C1	31773307	BYFMTBBRESWLLZ-LURJTMIESA-N	182.672	1.050	50	40	ADGB	
O=C(Cl)c1ccncc1[N+](=O)[O-]	39056828	XVHNRMDIMXFDOA-UHFFFAOYSA-N	186.554	1.369	50	40	ADGB	
[C-]#[N+]CCC[N+]#[C-]	104376334	AYWJHRRJYGYFBI-UHFFFAOYSA-N	94.117	1.215	50	40	ADGB	
Cl[C@H]1C[C@H]2C[C@H]1[C@H]1CNC[C@@H]12	104376369	CCQQUGZIOGKATA-WUNNTHRKSA-N	171.671	1.469	50	40	ADGB	
CC(C)c1nc(CCl)n[nH]1	85385552	BPHZPMQSKBGUSD-UHFFFAOYSA-N	159.620	1.667	50	40	ADGB	
Cc1cc(CCCl)no1	104714702	PLACIJCHEBUTIO-UHFFFAOYSA-N	145.589	1.764	50	40	ADGB	
C#CC[C@@H]1CCCC/C1=N\C(=O)NN	16974782	VAUGQSSWMYOLTP-WLDSJTMESA-N	193.250	1.224	50	40	ADGB	
CO[Si](C)(CCCN(C)C)OC	196517058	JXNGSNLOFNAVJI-UHFFFAOYSA-N	191.347	1.303	50	40	ADGB	
COc1cc[n+]([O-])c(CCl)c1	575435710	LBRCTSXEDHLLHT-UHFFFAOYSA-N	173.599	1.067	50	40	ADGB	
N#CSc1ccc(C(=O)O)c(O)c1	28103954	BHFRISTYRQNLRR-UHFFFAOYSA-N	195.199	1.664	50	40	ADGB	
C=CC(=C)N=C=S	34441917	RTNRNDYTDUPZFF-UHFFFAOYSA-N	111.169	1.789	50	40	ADGB	
Cc1ncc([C@H](O)C#N)s1	100085534	PPKQRWFPHNHQFI-RXMQYKEDSA-N	154.194	1.009	50	40	ADGB	
N#CCC(=O)N/N=C/c1cccs1	130502	NQFTWZCQKMLBAV-UXBLZVDNSA-N	193.231	1.112	50	40	ADGB	
O=C(Cl)c1ccc2nccn2c1	4262694	MNWRBYZAHRRDFU-UHFFFAOYSA-N	180.594	1.713	50	40	ADGB	in-vitro
O=C(Br)C(F)(F)Cl	4329285	VQNGCPSKHQJKSJ-UHFFFAOYSA-N	193.374	1.740	50	40	ADGB	
O=C1[C@@H](Cl)[C@H]2C=C[C@@H](C2)[C@H]1Cl	100351699	GGEOOKDRCNLDQS-ZTYPAOSTSA-N	191.057	1.976	50	40	ADGB	
Cl[C@@H]1CCO[C@@H]1Cl	2026505	ZQHLMWUFVRLDRK-DMTCNVIQSA-N	140.997	1.579	50	40	ADGB	in-vitro
ClCc1cnn2c1OCCC2	217692393	WWDWMKPHLLAORD-UHFFFAOYSA-N	172.615	1.404	50	40	ADGB	
COc1cc(/C=C\C=O)c(O)cc1O	936068981	DQQNHSLDGYGXNJ-IHWYPQMZSA-N	194.186	1.319	50	40	ADGB	
NC(=O)OCCCCCl	1573440	HPBNDYJXVSJPTQ-UHFFFAOYSA-N	151.593	1.101	50	40	ADGB	
O=C(Cl)C[C@H]1CCCO1	34274437	AQOAAQUHILXVHR-RXMQYKEDSA-N	148.589	1.321	50	40	ADGB	
N#CC(O)(C(F)(F)F)C(F)(F)F	59846594	FIQYSBFGWWJTQS-UHFFFAOYSA-N	193.046	1.366	50	40	ADGB	
C[C@H](Cl)C(Cl)(Cl)C(=O)O	2043288	FAXJFVQAGPWKHQ-REOHCLBHSA-N	191.441	1.872	50	40	ADGB	
C[C@]12C(=O)OC(=O)[C@H]1[C@H]1CC[C@@H]2C1	8383134	KURYGOWCQOQZRG-MPXCPUAZSA-N	180.203	1.122	50	40	ADGB	
O=C=NC(=O)c1ccccc1[N+](=O)[O-]	39250092	ZZTXGLBRQLEFLX-UHFFFAOYSA-N	192.130	1.071	50	40	ADGB	
CC(C)C(=O)N/N=C\c1ccccc1	58885325	DFJHQNOCVISASN-WQLSENKSSA-N	190.246	1.793	50	40	ADGB	
O[C@H]1CCN(CCCCCl)C1	61711417	PWUZOBUNYUNSQH-QMMMGPOBSA-N	177.675	1.072	50	40	ADGB	
Cc1ccc(SC#N)[nH]1	334412	QHLZWSCIBAEJGZ-UHFFFAOYSA-N	138.195	1.896	50	40	ADGB	
O=C(F)C(F)(F)C(F)(F)F	5178389	YLCLKCNTDGWDMD-UHFFFAOYSA-N	166.020	1.680	50	40	ADGB	
COC(=O)N/N=C(\C)c1ccncc1	5282500	HBCSZABNIIXLDR-YRNVUSSQSA-N	193.206	1.162	50	40	ADGB	
CC(=O)N/N=C(/C)[C@@H]1C[C@H]2CC[C@@H]1C2	36498525	ZZCMOVIFHMZOHY-UKOHBSTFSA-N	194.278	1.935	50	40	ADGB	
CCOC(=O)NN=C(C)C	4721985	PYWYEFXRQPIDET-UHFFFAOYSA-N	144.174	1.128	50	40	ADGB	
F[C@H]1[C@@H](Cl)CC1(F)F	71621215	ZBVGHORAZDEGTE-HRFVKAFMSA-N	144.523	1.971	50	40	ADGB	
O=C(Cl)c1ncc(F)cc1F	98213502	YYCZGABKNKALMW-UHFFFAOYSA-N	177.537	1.739	50	40	ADGB	
NC(=O)N/N=C/CCc1ccccc1	3945295	PZXJVYVSIYGNKN-XYOKQWHBSA-N	191.234	1.273	50	40	ADGB	
CC1=C/C(=C(/C#N)C(N)=O)CC1	5426926	ORDNHJSFHNURMI-FPLPWBNLSA-N	162.192	1.032	50	40	ADGB	
N#C/C(=C/c1ccc(C#N)cc1)C(=O)O	6511902	YYLUJSBONROLKZ-YHYXMXQVSA-N	198.181	1.550	50	40	ADGB	
O=C(Cl)c1cnc2n1CCCCC2	16124735	ZYWRMULGNXBMRG-UHFFFAOYSA-N	198.653	1.989	50	40	ADGB	
Nc1ncccc1C(=O)Cl	39056016	XSBAKONFFCSERK-UHFFFAOYSA-N	156.572	1.043	50	40	ADGB	
Cc1nn(CCCl)cc1C#N	12372536	PWAIQXYUQYURHO-UHFFFAOYSA-N	169.615	1.302	50	40	ADGB	
CCc1cc(=O)[nH]c(CCl)n1	75563145	JJJNLGGQUMCNOV-UHFFFAOYSA-N	172.615	1.071	50	40	ADGB	in-vitro
O=CN/N=C\c1cc(Cl)ccc1O	104102855	XYAGSTBNTQHCMN-WMZJFQQLSA-N	198.609	1.126	50	40	ADGB	
COC(=O)OCCCCl	104686338	AGPUBLBVMXXORR-UHFFFAOYSA-N	152.577	1.398	50	40	ADGB	
CC(=O)N/N=C/c1ccc(C#N)cc1	5613231	JVBMUWGOAYNEFE-KPKJPENVSA-N	187.202	1.028	50	40	ADGB	
C=CC(C)(C)/C=C\C=O	17141611	NLGYQSSOYAAUGS-WAYWQWQTSA-N	124.183	1.954	50	40	ADGB	
O=C(CCl)C1CCOCC1	87224256	OREASYJLRUTGTC-UHFFFAOYSA-N	162.616	1.221	50	40	ADGB	in-vitro
[C-]#[N+][C@H](C(=O)OC)[C@H](C)CC	95713405	DMWCFKAFLLZZPE-RQJHMYQMSA-N	155.197	1.493	50	40	ADGB	
ClC[C@H]1[C@H]2CC[C@H]1NC2	100018290	WMQUGSAVAKRKDS-LYFYHCNISA-N	145.633	1.223	50	40	ADGB	
C[C@H]1CCC/C(=C(/C#N)C(N)=O)C1	252487917	IEINOCUKFHCEOA-MXMZYCHESA-N	178.235	1.502	50	40	ADGB	
CCSC[C@@H](O)CCl	1556605	IQHIFJVDTZSMEK-YFKPBYRVSA-N	154.662	1.339	50	40	ADGB	
C=C(C)[C@@H](C)/C(C)=N/NC(N)=O	4974533	ZQLFIOHXLRYWAX-RSCIBMLMSA-N	169.228	1.243	50	40	ADGB	
O=C1OC(=O)[C@H](Cc2ccccc2)O1	100494505	GZGUUNXZPRWLKM-QMMMGPOBSA-N	192.170	1.291	50	40	ADGB	
CC(C)(O)/C(=C/C#N)n1cccn1	116045	ADGZQVLIZCEZQZ-YWEYNIOJSA-N	177.207	1.018	50	40	ADGB	
N#C[C@H](F)Br	8698383	PABLWEPPFMSACN-REOHCLBHSA-N	137.939	1.200	50	40	ADGB	
NC(=O)N/N=C\C=C\c1ccccc1	8615394	PZZOBYAGIHBRPI-JHLWKMQHSA-N	189.218	1.354	50	40	ADGB	
CC(=O)NNc1nc2ccccc2[nH]1	57353862	CDCZSUOUCQDXIW-UHFFFAOYSA-N	190.206	1.026	50	40	ADGB	
CCOC(=O)c1ccncc1CCl	71255415	SGFSWXAQYAHSMD-UHFFFAOYSA-N	199.637	1.997	50	40	ADGB	
ClCCCOC[C@H]1CO1	104687990	LVLGMDMUZKMCBC-LURJTMIESA-N	150.605	1.031	50	40	ADGB	
C[C@@H](F)CI	135987004	FQCWFGAALPWVDK-GSVOUGTGSA-N	187.983	1.779	50	40	ADGB	
CCC[C@@H](O)Cl	2569318	LVZIWKFQFKNSMO-SCSAIBSYSA-N	108.568	1.344	50	40	ADGB	
N#C[C@@H](O)Cc1ccc(F)cc1	100024255	PVXAEOUWHYBZCD-VIFPVBQESA-N	165.167	1.253	50	40	ADGB	
CCO[Si](C)(C)[C@@H](C)CN	216515689	JSAWNNBNKSBJCB-ZETCQYMHSA-N	161.321	1.577	50	40	ADGB	
COC1CC(CBr)C1	234637386	ZBIQDKUHHDAXAP-UHFFFAOYSA-N	179.057	1.806	50	40	ADGB	
Cc1ccc(C)c(NNC=O)c1	1675774	CLHJRMXFKIYVCM-UHFFFAOYSA-N	164.208	1.376	50	40	ADGB	
COC(=O)/C(C#N)=C(/C)c1ccco1	2760767	GMCYSWQEVDQIOI-FPLPWBNLSA-N	191.186	1.750	50	40	ADGB	
ClCN1CCCCC1	21983912	RQYKSYJVWNUSHW-UHFFFAOYSA-N	133.622	1.669	50	40	ADGB	
O=C(CCl)C1(Cl)CC1	22112864	VHHGLRZRRBYTNE-UHFFFAOYSA-N	153.008	1.566	50	40	ADGB	
O=C1Cc2cc(CCCl)ccc2N1	34325844	HPXJIGZLXHQSGU-UHFFFAOYSA-N	195.649	1.963	50	40	ADGB	
N#C[C@@H](O)C1(F)CCCC1	100046435	KMCKKEJGFVYHJN-ZCFIWIBFSA-N	143.161	1.153	50	40	ADGB	
O=C1CC(c2cccs2)CC(=O)O1	100492051	YVPSYJQZFMBWIU-UHFFFAOYSA-N	196.227	1.695	50	40	ADGB	
O[C@H]1C[C@@H](CBr)C1	299805510	RDEYAXQOAZNNDA-SYDPRGILSA-N	165.030	1.152	50	40	ADGB	
COC(=O)N/N=C/c1ccc(C)o1	491979	GVWDTEQEKPVLCH-WEVVVXLNSA-N	182.179	1.278	50	40	ADGB	
O=C1C[C@@H]2CC[C@H]1[C@H]2Cl	5045961	YLRMBQJKJLCKDO-BFHQHQDPSA-N	144.601	1.593	50	40	ADGB	
CC(C)COC(=O)[C@@H](C)Cl	5759340	AEEGJNJYJCGJFZ-ZCFIWIBFSA-N	164.632	1.813	50	40	ADGB	
N#CC(C#N)=C(N)COc1ccccc1	15841737	JNWQSNNVABDVPK-UHFFFAOYSA-N	199.213	1.325	50	40	ADGB	
FCCn1ccc(CCl)n1	95098593	BJQUKLCBCGKMPS-UHFFFAOYSA-N	162.595	1.591	50	40	ADGB	
C[C@@H](Cl)C(=O)NCc1ccccc1	3252728	WWTQPBZZMSVIGJ-MRVPVSSYSA-N	197.665	1.930	50	40	ADGB	
CC(=O)O[C@H](C)CCl	8619212	JIMHSLIFZXATNC-SCSAIBSYSA-N	136.578	1.177	50	40	ADGB	
CC(=O)N[C@H]1C[C@H](Cl)CC[C@H]1C	4760132	FTYFBHONYSQGBD-VDAHYXPESA-N	189.686	1.919	50	40	ADGB	
O=C1[C@H]2C=C[C@H](C2)[C@H]1Cl	1709929	VBUNVJYHSWKTGT-NGJCXOISSA-N	142.585	1.369	50	40	ADGB	
O=C(Cl)Cc1cccnc1	34347773	YLVFMHCTUFZMFC-UHFFFAOYSA-N	155.584	1.390	50	40	ADGB	
COc1ccc(O)c(C(=O)Cl)c1	38350563	MUVDOKVGVSGBBG-UHFFFAOYSA-N	186.594	1.780	50	40	ADGB	
CO[C@@H]1[C@@H]2CC[C@@H]1[C@@H](N=O)[C@H]2Cl	104100268	NAOGWCBWGSVAFB-JAJWTYFOSA-N	189.642	1.784	50	40	ADGB	
CO[Si](C)(OC)c1ccc(C)cc1	196873526	VXRHXYMVUBPPTO-UHFFFAOYSA-N	196.322	1.567	50	40	ADGB	
CC(C)(C)OC(=O)C(C)(C)N=C=O	221824948	ITSKACICFSDKTO-UHFFFAOYSA-N	185.223	1.443	50	40	ADGB	
O=C(CCl)OC1CCCC1	1867158	FTYGBOMHIFFZNC-UHFFFAOYSA-N	162.616	1.711	50	40	ADGB	
C[C@@H](NC(=O)CCl)c1ccccn1	35690855	KFOJZRCKOKBZDN-SSDOTTSWSA-N	198.653	1.498	50	40	ADGB	
C[C@@H](Cl)/C=C/C(=O)Cl	96031310	MHPJRJJLUWZLMM-FSSWKIGTSA-N	153.008	1.935	50	40	ADGB	in-vitro
CN(Cc1ccco1)C(=O)CCl	4205082	FAGBTYDGNLOABD-UHFFFAOYSA-N	187.626	1.477	50	40	ADGB	in-vitro
[C-]#[N+][C@H](C(=O)OC)c1ccccc1	95697983	SKSIHYZCBHLEOB-VIFPVBQESA-N	175.187	1.820	50	40	ADGB	
Cc1ccsc1[C@H]1NC(=O)OC1=O	1772714702	KJPCHEODOQNHGT-RXMQYKEDSA-N	197.215	1.364	50	40	ADGB	
CC1CCC(=NNC(N)=O)CC1	4429085	HITUACBMYVLYDZ-UHFFFAOYSA-N	169.228	1.221	50	40	ADGB	
CC1=NO[C@@H](CCl)C1	39234577	RDSKTLOJQCMZQD-RXMQYKEDSA-N	133.578	1.390	50	40	ADGB	
CCn1nccc1CCCl	69026787	VGPBRGSCQLQISU-UHFFFAOYSA-N	158.632	1.684	50	40	ADGB	in-vitro
C[C@@H]1C[C@@H](Br)CCO1	69893841	XGUHBPURLJMNNN-RITPCOANSA-N	179.057	1.949	50	40	ADGB	
CCC(=O)N/N=C/c1ccccc1	20827825	RFLYFVMZHWEKMX-DHZHZOJOSA-N	176.219	1.547	50	40	ADGB	
CCCC(=O)N/N=C\c1ccccc1	33306280	ZHUMVXDUGGICFL-XFXZXTDPSA-N	190.246	1.937	50	40	ADGB	
O=C/C=C(\Cl)c1cccnc1	59633448	HCHAABAWDWGELE-BAQGIRSFSA-N	167.595	1.860	50	40	ADGB	
C=CCOCCBr	4203464	RVQSWGCPAYJSNC-UHFFFAOYSA-N	165.030	1.584	50	40	ADGB	in-vitro
NC(=O)N/N=C/C=C\c1ccccc1	17160991	PZZOBYAGIHBRPI-OTIJGBKASA-N	189.218	1.354	50	40	ADGB	
CCCC[C@H](Br)C(N)=O	39234246	KHIMGLDPWJJWRC-YFKPBYRVSA-N	194.072	1.425	50	40	ADGB	in-vitro
NC(=O)N/N=C/c1cccc(Cl)c1	18298	GQRIEQGLICNJRB-VZUCSPMQSA-N	197.625	1.342	50	40	ADGB	
Cc1cc2nc(O)cc(CCl)n2n1	2552478	LNAAEXBBYPJJMJ-UHFFFAOYSA-N	197.625	1.482	50	40	ADGB	
C/C(=N/NC(N)=O)[C@H]1C[C@]1(C)C(C)C	5478626	JDQRPSZPINMPDT-IDRIWEEKSA-N	197.282	1.713	50	40	ADGB	
O=[N+]([O-])CCCBr	34227514	FTIZOZRCHJUWGR-UHFFFAOYSA-N	167.990	1.048	50	40	ADGB	
CN(Cc1ccccn1)C(=O)CCl	36777740	YUIBOQVQYZBCJJ-UHFFFAOYSA-N	198.653	1.279	50	40	ADGB	
CCN(CC)CCCN=C=O	45206150	WZYDELZXVJYDEU-UHFFFAOYSA-N	156.229	1.054	50	40	ADGB	
COC1=NCCC[C@H]1Br	257197612	DZNVXDNDLGHHGC-RXMQYKEDSA-N	192.056	1.589	50	40	ADGB	
Cc1ccnc(NC=C(C#N)C#N)c1	8656637	AANQSMLMQYCRND-UHFFFAOYSA-N	184.202	1.733	50	40	ADGB	
N#Cc1ccc(C(=O)Cl)cn1	39056274	KSVWNAJTQHVDTP-UHFFFAOYSA-N	166.567	1.332	50	40	ADGB	
Cc1scnc1N=C=O	57354282	NHNMKWAJCFVZOY-UHFFFAOYSA-N	140.167	1.419	50	40	ADGB	
N#C/C(=C\C=C\c1ccco1)[N+](=O)[O-]	368580	KRPLFAQMZYLWFV-ZOVTWTBISA-N	190.158	1.977	50	40	ADGB	
NC(=O)[C@H](Cl)Cc1ccccc1	1711932	HKNRCOYJYGAXHT-MRVPVSSYSA-N	183.638	1.322	50	40	ADGB	
O=N[C@H]1[C@@H](Cl)[C@@H]2C=C[C@H]1C2	4769236	OMCKTTAXCXTOCT-JRTVQGFMSA-N	157.600	1.935	50	40	ADGB	
CO[C@@H](C)c1noc(CCl)n1	72266615	KVJMSHYJABANSD-BYPYZUCNSA-N	176.603	1.516	50	40	ADGB	in-vitro
C/C(=N/NC(N)=O)[C@@H]1C[C@@H]2CC[C@@H]1C2	104146886	XTBQFSJDSLVCBZ-UHCMPJQZSA-N	195.266	1.467	50	40	ADGB	
CCCCNC(=O)[C@@H](C)Cl	19516940	JDRABRLBYCLUHX-ZCFIWIBFSA-N	163.648	1.530	50	40	ADGB	in-vitro
Cc1cc(CC(=O)Cl)on1	39113053	ZQNDSGBALFYMLH-UHFFFAOYSA-N	159.572	1.291	50	40	ADGB	
[N-]=[N+]=NCCOCC(=O)Cl	39342503	FSOUWBZLOHCVTL-UHFFFAOYSA-N	163.564	1.079	50	40	ADGB	
FC(F)Cn1cc(CCl)cn1	54740353	QRFILMMQISQQRW-UHFFFAOYSA-N	180.585	1.887	50	40	ADGB	in-vitro
N#C/C(=C/c1ccsc1)C(=O)O	63110914	ABIFLEDEUPEDJT-CLTKARDFSA-N	179.200	1.740	50	40	ADGB	
C[C@@H](Cl)CCC#N	83632226	XUKFSXNWRWHCEQ-RXMQYKEDSA-N	117.579	1.917	50	40	ADGB	in-vitro
O=C(Cl)[C@@H]1CC1(Cl)Cl	20357968	OJJYTODFFFMXNA-REOHCLBHSA-N	173.426	1.946	50	40	ADGB	
O=C1CCC[C@@H](Br)C1	71791200	AEEYKBDOSUULQA-RXMQYKEDSA-N	177.041	1.893	50	40	ADGB	
CN1[C@H]2CC[C@H]1CC(Cl)C2	100126469	WXRBWXUZUHYHQS-YUMQZZPRSA-N	159.660	1.850	50	40	ADGB	
Cc1cnc([C@@H](O)C#N)s1	103672943	DSNSCXHQRBTZFR-YFKPBYRVSA-N	154.194	1.009	50	40	ADGB	
N#C/C(=C/[C@@H]1C[C@@H]2C=C[C@@H]1C2)C(N)=O	103755791	IPNONMLKDJECAE-YVCBPLGASA-N	188.230	1.134	50	40	ADGB	
O[C@H]1CCC[C@@H]1Cl	16137620	MCCNFMGRUXKBFV-WHFBIAKZSA-N	120.579	1.139	50	40	ADGB	
Cc1noc(C)c1/C=C\C#N	85386187	SACBRONOGXMUIM-ARJAWSKDSA-N	148.165	1.828	50	40	ADGB	
CN1CC(CCBr)C1	98210010	YQERWHDQHWNYBH-UHFFFAOYSA-N	178.073	1.333	50	40	ADGB	
O=C(CCl)N[C@H]1C[C@@H]2CC[C@@H]1C2	100009608	ANWMKVWXYLYWNJ-PRJMDXOYSA-N	187.670	1.530	50	40	ADGB	
CSSC(C)(C)C=O	2512371	VLBWEJJOETYCSE-UHFFFAOYSA-N	150.268	1.975	50	40	ADGB	endogenous,in-man
O=C(CCl)COc1ccccc1	32007781	SHASLAUEJHRDFZ-UHFFFAOYSA-N	184.622	1.873	50	40	ADGB	in-vitro
NP(N)(=O)Nc1ccccc1	100958562	OMPVAQNHVHNJEC-UHFFFAOYSA-N	171.140	1.124	50	40	ADGB	
CCOC(=O)NN=C(C)OCC	1857793391	TYDLVSRFOJZHPQ-UHFFFAOYSA-N	174.200	1.102	50	40	ADGB	
C[C@H](C#N)CBr	63064665	ARVAJFOYUNZGNL-BYPYZUCNSA-N	148.003	1.541	50	40	ADGB	in-vitro
O=C(C1CC1)C(Cl)C(=O)C1CC1	100195590	XKTWRKULUNAHBV-UHFFFAOYSA-N	186.638	1.552	50	40	ADGB	
FCC1(CCl)COC1	104727081	PLCTXOCQSRJELL-UHFFFAOYSA-N	138.569	1.211	50	40	ADGB	
O=C(OCC1CC1)C(Cl)Cl	1638463	GWQOWCGFHRDKQA-UHFFFAOYSA-N	183.034	1.743	50	40	ADGB	
O=C(Cl)/C=C\Cl	13386485	VPMAWSAODAKKSI-UPHRSURJSA-N	124.954	1.504	50	40	ADGB	
COc1ncccc1C(=O)Cl	39056422	NNGOTAZYPIEKRC-UHFFFAOYSA-N	171.583	1.469	50	40	ADGB	
C/C(=C\C#N)Nc1cc(C)n[nH]1	73641559	HYYFNWJSMWGPKP-ZZXKWVIFSA-N	162.196	1.557	50	40	ADGB	
C[C@H](Cl)c1ncccn1	87736069	MSWLSTYPNQQTNW-YFKPBYRVSA-N	142.589	1.776	50	40	ADGB	
Cc1ncc(CCl)nc1C	90500430	CAFLMPDTYAXKIZ-UHFFFAOYSA-N	156.616	1.832	50	40	ADGB	
O=C1C(Cl)=CN=C[C@@H]1Cl	100019202	PBMSPXWTKREEHG-VKHMYHEASA-N	163.991	1.328	50	40	ADGB	
OC1CC(CBr)C1	230982497	RDEYAXQOAZNNDA-UHFFFAOYSA-N	165.030	1.152	50	40	ADGB	
O=C(O)[C@H]1CCSS1	1686787	SHMXLCRUTGTGGS-GSVOUGTGSA-N	150.224	1.225	50	40	ADGB	
N#CC(NC(=O)CF)=C(Cl)Cl	3124279	BKOMBAHJGBDRQO-UHFFFAOYSA-N	196.996	1.242	50	40	ADGB	
Cn1nc(C(=O)Cl)cc1Cl	40447998	KSXZCNNHAIOHBC-UHFFFAOYSA-N	179.006	1.453	50	40	ADGB	
C[C@H]1COCCN1CCCCl	48650739	GAHYWBLXVBXUQJ-QMMMGPOBSA-N	177.675	1.336	50	40	ADGB	
ClCc1nc2ccncc2[nH]1	70801520	SILVATBOJSQRGP-UHFFFAOYSA-N	167.599	1.697	50	40	ADGB	
Cc1cnc([C@H](O)C#N)s1	103672941	DSNSCXHQRBTZFR-RXMQYKEDSA-N	154.194	1.009	50	40	ADGB	
C[C@@H](CN)SS[C@H](C)CN	5515630	DRJXRYDPRUIAQD-OLQVQODUSA-N	180.342	1.062	50	40	ADGB	
CC1=CC2=CC(=O)CN2C(O)=C1C#N	6667853	VUVIKWYGGDJWFE-UHFFFAOYSA-N	188.186	1.008	50	40	ADGB	
CC(C)[C@@H](Br)C#N	75545176	BJERBFCIVSSJCS-YFKPBYRVSA-N	162.030	1.929	50	40	ADGB	
ClCCCNCCCl	80076973	PRXKFOYOKSXOGO-UHFFFAOYSA-N	156.056	1.444	50	40	ADGB	in-vitro
CC1=CC[C@@H](/C=N/NC(N)=O)CC1	4603318	REWQYAKNSCNNJQ-JMUHATKESA-N	181.239	1.387	50	40	ADGB	
Cc1cc(NC(=O)CCCl)no1	6271497	DOWJBOVWCLRCFZ-UHFFFAOYSA-N	188.614	1.550	50	40	ADGB	in-vitro
CC(=O)N/N=C(\C)C(C)C	5383941	DGRNIPTUSBUTDN-SOFGYWHQSA-N	142.202	1.154	50	40	ADGB	
C=CC[C@H](O)CCl	31829554	RNJUQGWFGIUDIE-YFKPBYRVSA-N	120.579	1.162	50	40	ADGB	
O=C1CCC(CCl)CC1	113030936	LKOGKCNQLBOVBL-UHFFFAOYSA-N	146.617	1.985	50	40	ADGB	
C[C@]1(C2CC2)OC[C@@H](CCl)O1	1689250	UGAQJABCGAMKCV-SFYZADRCSA-N	176.643	1.767	50	40	ADGB	
C/C(C=O)=C\c1ccccn1	5282362	LFHZPGUEEJJLEB-SOFGYWHQSA-N	147.177	1.684	50	40	ADGB	
C[Si](C)(C)O[C@@H]1CCC[C@@H]1N	195760069	WHFKCXDXNIAXAL-JGVFFNPUSA-N	173.332	1.718	50	40	ADGB	
CC[C@H](C)C/C(C)=N/NC(N)=O	5082805	PFHXAAMUZKXCPD-AJNUETJASA-N	171.244	1.467	50	40	ADGB	
CCCCCNC(=O)[C@@H](C)Cl	19426937	AZUPPPMDDSIBPP-SSDOTTSWSA-N	177.675	1.920	50	40	ADGB	in-vitro
N#C/C(=C/c1ccoc1)C(=O)O	62103252	QSMBMDUBGAVDIF-CLTKARDFSA-N	163.132	1.271	50	40	ADGB	
CN1[C@@H]2CC[C@@H]1CC(Cl)C2	100126465	WXRBWXUZUHYHQS-HTQZYQBOSA-N	159.660	1.850	50	40	ADGB	
ClCC1(CCl)OCCO1	1718188	FHJYNPLJBTVKBO-UHFFFAOYSA-N	171.023	1.207	50	40	ADGB	in-vitro
N[C@H](C(=O)O)[C@H](Cl)c1ccccc1	2169184	OJVPYIWDIVFKHJ-SFYZADRCSA-N	199.637	1.378	50	40	ADGB	
Cc1cc(C)c(C(=O)NN)c(C)c1	4015295	WBKHIFPQJKGEOJ-UHFFFAOYSA-N	178.235	1.215	50	40	ADGB	
O=C=Nc1cccnc1Cl	38531937	SNLGWQDZZCGFHJ-UHFFFAOYSA-N	154.556	1.702	50	40	ADGB	
Cl[C@@H]1NC=Cn2cccc21	44136843	GMDJJSUDJGSLNY-SSDOTTSWSA-N	154.600	1.757	50	40	ADGB	
CCC/C=C\C[C@@H]1CC(=O)OC1=O	100443468	VWXVGDSPDMSWFP-PULIVWKDSA-N	182.219	1.823	50	40	ADGB	
ClCCCOC[C@@H]1CO1	104687994	LVLGMDMUZKMCBC-ZCFIWIBFSA-N	150.605	1.031	50	40	ADGB	
N#C/C(=C/c1cccnc1)C(N)=S	43698	PNSDADFWVJVLIG-YWEYNIOJSA-N	189.243	1.275	50	40	ADGB	
O=N[C@@H]1CC=C[C@H]1Cl	5004376	UTHQJHAEGGCDJB-RFZPGFLSSA-N	131.562	1.689	50	40	ADGB	
COc1ccc(/C=C/C=O)cc1OC	6018566	KNUFNLWDGZQKKJ-ONEGZZNKSA-N	192.214	1.916	50	40	ADGB	biogenic,in-vitro
C[C@@H](N=C=S)[C@H]1CCCO1	35735990	AZSLONXMXZZZTL-RNFRBKRXSA-N	157.238	1.657	50	40	ADGB	in-vitro
COC(=O)[C@H](Cl)C1CC1	50978185	HHJQXFNQWRDALU-RXMQYKEDSA-N	148.589	1.177	50	40	ADGB	in-vitro
C[C@H](Cl)CCC#N	83632224	XUKFSXNWRWHCEQ-YFKPBYRVSA-N	117.579	1.917	50	40	ADGB	in-vitro
ClP1Nc2cncnc2N1	104244836	INSTUYXDMGQBHI-UHFFFAOYSA-N	174.531	1.780	50	40	ADGB	
ClCOCCBr	4203466	JYGASIIKRZJQEA-UHFFFAOYSA-N	173.437	1.594	50	40	ADGB	in-vitro
O=C(Cl)C(=O)c1ccccc1	14619972	BNGOFPJWZUXKNR-UHFFFAOYSA-N	168.579	1.635	50	40	ADGB	in-vitro
CC(=O)N1CC[C@@H](Br)C1	79436790	PWZFFFSSNKQIFL-ZCFIWIBFSA-N	192.056	1.002	50	40	ADGB	
CCC/C=C/C[C@@H]1CC(=O)OC1=O	100021434	VWXVGDSPDMSWFP-WTSVBCDHSA-N	182.219	1.823	50	40	ADGB	
CCOC(=O)N(C)/N=N/C	104244542	GESXCZVUZIBFRC-VOTSOKGWSA-N	145.162	1.072	50	40	ADGB	
ClC[C@@H]1C[C@H]2C[C@H]1[C@H]1O[C@H]21	100200820	HBEJVSJKHSPKGW-TVNFTVLESA-N	158.628	1.649	50	40	ADGB	
C=C(C=O)c1ccccc1[N+](=O)[O-]	159545	FKBCCIUGKJBDJE-UHFFFAOYSA-N	177.159	1.807	50	40	ADGB	
N#CC(C#N)=Cc1ccco1	159884	CRUJHLHRJSNZIU-UHFFFAOYSA-N	144.133	1.710	50	40	ADGB	in-vitro
ClCCNCCCNCCCl	1696482	GFSPBYVYPLDXNV-UHFFFAOYSA-N	199.125	1.033	50	40	ADGB	in-vitro
O=S1(=O)[C@H]2CC[C@@H]1CC[C@@H]2Cl	45069580	PMVKRBVCQBJWPT-ACZMJKKPSA-N	194.683	1.333	50	40	ADGB	
Cl[C@@H]1C[C@H]2C[C@H]1[C@H]1COC[C@@H]12	100355417	OLTIFKDUOFQDQL-ANZWQOBJSA-N	172.655	1.896	50	40	ADGB	
NC(=O)[C@@H]1C[C@@H]2C[C@@H](Cl)[C@@H]1C2	104073117	BEQJWIYIMVENKH-DBRKOABJSA-N	173.643	1.125	50	40	ADGB	
O=C(O)C1(CBr)CCC1	238680582	CZDIADMOHJUZSH-UHFFFAOYSA-N	193.040	1.636	50	40	ADGB	in-vitro
C[C@@H](NC(=O)NCCCl)C1CC1	1669301	KGCWFDBUZWCHQB-ZCFIWIBFSA-N	190.674	1.323	50	40	ADGB	
CN(C)/C=N/C1=C(C#N)CCC1	4764477	HEIPMZJOWSIIDC-YRNVUSSQSA-N	163.224	1.538	50	40	ADGB	
N#C/C(=C\c1ccoc1)C(=O)O	84618071	QSMBMDUBGAVDIF-XVNBXDOJSA-N	163.132	1.271	50	40	ADGB	
ClC[C@H]1CCO1	95616493	MTJUELTVQKBEPR-SCSAIBSYSA-N	106.552	1.014	50	40	ADGB	
CC(C)[C@H]1OC[C@H](CCl)O1	1677037	JFYZJLWZZMJRLJ-BQBZGAKWSA-N	164.632	1.623	50	40	ADGB	
O[C@H]1[C@H]2CC[C@H](C2)[C@H]1Cl	4280492	QMEJABBJPKHUJS-UCROKIRRSA-N	146.617	1.385	50	40	ADGB	
O=C(Cl)c1cncs1	26899047	PMENQTGYYHDXQE-UHFFFAOYSA-N	147.586	1.522	50	40	ADGB	in-vitro
O=C(O)N/N=C\c1ccccc1Cl	31628770	KGKZGVYMRMLXQH-YHYXMXQVSA-N	198.609	1.942	50	40	ADGB	
BrCCC[C@@H]1CO1	39233358	ZRRZAIJKJYIGIV-RXMQYKEDSA-N	165.030	1.560	50	40	ADGB	in-vitro
Cc1cnoc1C(=O)Cl	98213507	ZOXWICGLWVILMB-UHFFFAOYSA-N	145.545	1.362	50	40	ADGB	
CC(C)C(=O)N/N=C\c1cccs1	36143853	UUNCLOYUYWOPJS-POHAHGRESA-N	196.275	1.854	50	40	ADGB	
Cc1ccc/c(=N/C=C(C#N)C#N)n1C	18066602	WPTOCRCEQKYTPZ-KAMYIIQDSA-N	198.229	1.165	50	40	ADGB	
O=CC1=C(Cl)CCC1	37631497	UJULZCJPGRVEEO-UHFFFAOYSA-N	130.574	1.862	50	40	ADGB	
[C-]#[N+]Cc1cncc(C)c1	106563036	BNURQNXJFRPQPU-UHFFFAOYSA-N	132.166	1.809	50	40	ADGB	
N[C@H](Cc1ccccc1)C(=O)CCl	1731932	CNNSBPMDYXZFTQ-SECBINFHSA-N	197.665	1.364	50	40	ADGB	
C/C(=N/NC(N)=O)c1ccccc1F	17423902	ASSMENSMDFJADK-SDQBBNPISA-N	195.197	1.218	50	40	ADGB	
O=C/C=C\c1cccnc1	4773466	FLPQTOXLAPFNMR-RQOWECAXSA-N	133.150	1.294	50	40	ADGB	
N#CS[C@H]1CCC[C@H]1O	5975924	GOSILQHUGXGESK-RITPCOANSA-N	143.211	1.114	50	40	ADGB	
CCOP(Cl)N1CCOCC1	95697865	RZJVPPPRBOLFSF-UHFFFAOYSA-N	197.602	1.821	50	40	ADGB	
O=c1cc(C2CCC2)nc(CCl)[nH]1	96525764	IDJYLWIMBMPEQS-UHFFFAOYSA-N	198.653	1.776	50	40	ADGB	
C=CCSC#N	1845731	IFVYHJRLWCUVBB-UHFFFAOYSA-N	99.158	1.387	50	40	ADGB	endogenous,in-man
N#Cc1ccc(CCl)o1	34087139	LRMVVNVZMRLMMY-UHFFFAOYSA-N	141.557	1.890	50	40	ADGB	
ClCc1cn2cccnc2n1	1301235	MUPOENNBNNSJQP-UHFFFAOYSA-N	167.599	1.468	50	40	ADGB	in-vitro
Cc1ccc(NC(=O)N(C)N)cc1	1870732	JKBWUQXYZLIPQY-UHFFFAOYSA-N	179.223	1.332	50	40	ADGB	
C/C=C\C#N	5023934	NKKMVIVFRUYPLQ-IHWYPQMZSA-N	67.091	1.086	50	40	ADGB	
CC(C)(O)CCCBr	34574282	BGQUPQDZDIVJHO-UHFFFAOYSA-N	181.073	1.932	50	40	ADGB	
FC(F)[C@@H](F)Cl	81914825	FWAQVJAOVDYHAF-PVQJCKRUSA-N	118.485	1.786	50	40	ADGB	
CC(=O)N[C@@H]1C[C@H](C)C(C)=C(C#N)O1	4267448	TZRJVOJBZVNRDG-WKEGUHRASA-N	194.234	1.303	50	40	ADGB	
O[C@@H](CCl)c1cccnc1	8764125	LCBCRIBFOZSPJL-ZETCQYMHSA-N	157.600	1.354	50	40	ADGB	
CC(C)(C)NCC(=O)Cl	26894812	QXZRISPOKANKQZ-UHFFFAOYSA-N	149.621	1.140	50	40	ADGB	in-vitro
[C-]#[N+][C@H](CCCC)C(=O)OC	95698001	HFISWXFLYQOROF-SSDOTTSWSA-N	155.197	1.637	50	40	ADGB	
O=C[C@H](Cl)Br	101646879	HGDYZULTRRRRFK-REOHCLBHSA-N	157.394	1.145	50	40	ADGB	in-vitro
C#CCCCC(=O)Cl	2574131	WZBQFNAWQPYQPM-UHFFFAOYSA-N	130.574	1.555	50	40	ADGB	in-vitro
COC(=O)/C=C1/CC[C@H](CCl)O1	90512973	MCWLBTQHLRPUPJ-FXXDRWHHSA-N	190.626	1.461	50	40	ADGB	
N#CC(C#N)=CN1CCCCC1	150184	IDMBBRCPKAVZMT-UHFFFAOYSA-N	161.208	1.403	50	40	ADGB	
OC[C@@H]1CCCCN1CCCl	42432473	YIFYIBBMYLSFLB-QMMMGPOBSA-N	177.675	1.072	50	40	ADGB	
[C-]#[N+]Cc1ccc(C)cn1	106563045	BQQYWAQTNSWROY-UHFFFAOYSA-N	132.166	1.809	50	40	ADGB	
CCn1ccc(C=C(C#N)C#N)n1	2800398	UIEWCNSDABCFOM-UHFFFAOYSA-N	172.191	1.334	50	40	ADGB	
CN(C)c1ccc(/C=C\C=O)cc1	12477879	RUKJCCIJLIMGEP-ARJAWSKDSA-N	175.231	1.965	50	40	ADGB	
O=C(F)[C@H](F)Cl	16159210	YKNVBFORMKGBOI-SFOWXEAESA-N	114.478	1.017	50	40	ADGB	
CN1C(=O)[C@H](Cl)[C@H]1c1ccccc1	95883689	SPYZBPDNPFFZQP-RKDXNWHRSA-N	195.649	1.807	50	40	ADGB	in-vitro
O[C@@H]1CCCCN1CCCCl	199543115	ZRKLIGLXSGFEPP-MRVPVSSYSA-N	177.675	1.420	50	40	ADGB	
ClC1CC1	2162262	VEZNCHDBSQWUHQ-UHFFFAOYSA-N	76.526	1.388	50	40	ADGB	
CC(C)(C)C(=O)Br	5350961	PLUVDASVCADYIX-UHFFFAOYSA-N	165.030	1.954	50	40	ADGB	
CN(C)C(=O)CCCCCl	20204500	OVBGEQMZKGFWPX-UHFFFAOYSA-N	163.648	1.484	50	40	ADGB	in-vitro
CCC[C@H](O)CCl	34741233	ZCUMNWDJLBLQKW-YFKPBYRVSA-N	122.595	1.386	50	40	ADGB	
O=C1CC[C@@H](CBr)C1	59200712	LJSZKWGYJBUAKF-RXMQYKEDSA-N	177.041	1.751	50	40	ADGB	
COOc1ccc(O)cc1	106120992	YTBKRXIHRQOUFX-UHFFFAOYSA-N	140.138	1.332	50	40	ADGB	
CC1=CC(C)=C(C#N)C(=C(C#N)C#N)N1	333352	XHHIESRGSXAZRS-UHFFFAOYSA-N	196.213	1.635	50	40	ADGB	
N#C[C@@H](O)c1cccc([N+](=O)[O-])c1	8383139	IBMWJEGPSVVIOM-MRVPVSSYSA-N	178.147	1.152	50	40	ADGB	
N#CC1=COCCC1	36436716	SKGRPVMXEZMTBF-UHFFFAOYSA-N	109.128	1.204	50	40	ADGB	in-vitro
Cn1cccc1/C=C/C=O	32303102	UIGMRJNAMINTBB-HWKANZROSA-N	135.166	1.237	50	40	ADGB	
CC1=C[C@H](C)[C@@H]2C(=O)OC(=O)[C@@H]2C1	100916533	SKPUPCBFIIMALK-RNJXMRFFSA-N	180.203	1.288	50	40	ADGB	
CC(=O)N/N=C/C(C)=C/c1ccco1	409016795	VTOIGRUKMVGNIK-JMFBPXTISA-N	192.218	1.805	50	40	ADGB	
CC(C)(C)S(=O)(=O)CCCl	1725145	ZCOVKORAIYPATP-UHFFFAOYSA-N	184.688	1.439	50	40	ADGB	
N#C[C@@H]1OCCC[C@@H]1Br	95093149	NXFVONYWTJVWRZ-WDSKDSINSA-N	190.040	1.452	50	40	ADGB	
CCOC(=O)c1cc(CCl)ccn1	95757500	XFAUVXOHOQYTII-UHFFFAOYSA-N	199.637	1.997	50	40	ADGB	in-vitro
O[C@H]1CCCCN1CCCl	199540047	JJZBYCSVTNSURY-ZETCQYMHSA-N	163.648	1.030	50	40	ADGB	
CCOC(=O)/C=C(\CCl)OCC	5853936	ZKGUZFGSTHDYQQ-FNORWQNLSA-N	192.642	1.709	50	40	ADGB	
CC(=O)N/N=C(\C)[C@@H]1C[C@H]2CC[C@@H]1C2	15938730	ZZCMOVIFHMZOHY-KDYLCFFPSA-N	194.278	1.935	50	40	ADGB	
O=C(Cl)[C@H]1C[C@H]2C=C[C@H]1C2	100350464	HXYXVFUUHSZSNV-ACZMJKKPSA-N	156.612	1.964	50	40	ADGB	
N#C/C(=C/c1cccc(F)c1)C(N)=O	5671224	NVGNGLIOIXXMRZ-YWEYNIOJSA-N	190.177	1.218	50	40	ADGB	
COc1ccccc1/C=C\C=O	12416855	KKVZAVRSVHUSPL-XQRVVYSFSA-N	162.188	1.907	50	40	ADGB	
CN(C)CCCN(C)CCCl	28632230	YLCAEWSMGZUNRU-UHFFFAOYSA-N	178.707	1.109	50	40	ADGB	
O=C(O)CN1CCC[C@H](CCl)C1	79390326	NFELZMLBTSKUMY-SSDOTTSWSA-N	191.658	1.022	50	40	ADGB	
COc1cn(C)c(CCl)cc1=O	104766392	JSGFRGYMUFRBLC-UHFFFAOYSA-N	187.626	1.133	50	40	ADGB	
Cc1nnc([C@@H](C)Cl)o1	21948636	ASRNMDQPYSJEBV-GSVOUGTGSA-N	146.577	1.678	50	40	ADGB	in-vitro
CC1(C)O[C@H]2C=CC=C(C#N)[C@H]2O1	33364615	MXAWGNNBDOUVJD-DTWKUNHWSA-N	177.203	1.526	50	40	ADGB	
CC(=O)[C@H](Cl)C(=O)C1CCC1	100403744	XJBMOSHSHBJAEP-ZETCQYMHSA-N	174.627	1.552	50	40	ADGB	
CN1CCCC1=C(C#N)C#N	160205	HUEUYVGJQVFHCR-UHFFFAOYSA-N	147.181	1.013	50	40	ADGB	
Br[C@H]1[C@H]2CC[C@@H]1NC2	26895330	RNAJUDJSHSNSBR-ZLUOBGJFSA-N	176.057	1.132	50	40	ADGB	
COC(=O)/C=C(/C)O[Si](C)(C)C	169918643	OQNKCUVOGBTGDJ-SREVYHEPSA-N	188.299	1.915	50	40	ADGB	
[C-]#[N+]Cc1ccco1	95686589	GFMCZLFTIHYPHD-UHFFFAOYSA-N	107.112	1.699	50	40	ADGB	
BrC1C[C@H]2O[C@@H]2C1	100182598	HBSVUEULTFIABU-RFZPGFLSSA-N	163.014	1.311	50	40	ADGB	
CC[C@H](C)/C(C)=N\NC(N)=O	17160511	DWIRBWNEVXLQMC-ICPXLOEFSA-N	157.217	1.077	50	40	ADGB	
CCCC(=O)OCCBr	39257166	KXBZGFSUCDSJKC-UHFFFAOYSA-N	195.056	1.725	50	40	ADGB	
N#C[C@@H](O)c1ccc([N+](=O)[O-])cc1	100657365	OVXMNRYLZWZZFE-MRVPVSSYSA-N	178.147	1.152	50	40	ADGB	
BrCCCn1ccnn1	575435705	JECFPSKVCCYTMT-UHFFFAOYSA-N	190.044	1.063	50	40	ADGB	
CC(C)[C@@]12CC[C@@](C)(O1)C(=O)OC2=O	68564416	PHOSJGRFHWCOJR-NXEZZACHSA-N	198.218	1.034	50	40	ADGB	
CCOC(=O)c1coc(CCl)n1	71976805	CQCJIAPGDPROEJ-UHFFFAOYSA-N	189.598	1.590	50	40	ADGB	
Nc1nnc(C(Cl)Cl)s1	100220715	VFKZVHRPIWSMFI-UHFFFAOYSA-N	184.051	1.597	50	40	ADGB	
CC(C)(C)CNCCCl	1686746	LDQOYQFEIGHSJJ-UHFFFAOYSA-N	149.665	1.861	50	40	ADGB	
N#C/C(S)=C(\S)C#N	100018919	DMDOIBWPFWJPQJ-ONEGZZNKSA-N	142.208	1.105	50	40	ADGB	
Cc1cc(C)nc(SC#N)n1	390904	LZLCVTIHZNVKMI-UHFFFAOYSA-N	165.221	1.667	50	40	ADGB	
CC[C@H](C)COC[C@@H](O)CCl	1556625	KUHXPXLFNBIEBC-YUMQZZPRSA-N	180.675	1.649	50	40	ADGB	
COC(=O)/C(C#N)=C(\C)C=C(C)C	16925355	LUDWAMZRKOZGSY-CMDGGOBGSA-N	179.219	1.966	50	40	ADGB	
ClCc1nnc([C@H]2CCOC2)o1	40941516	GAEIWIRUJRAWDJ-YFKPBYRVSA-N	188.614	1.312	50	40	ADGB	
CN1C=CC=CC1=C(C#N)C#N	3125987	LFSGHZHZNLDXPH-UHFFFAOYSA-N	157.176	1.303	50	40	ADGB	
C=C(C)[C@@H](C)/C(C)=N\NC(N)=O	17379192	ZQLFIOHXLRYWAX-PAOVOLMOSA-N	169.228	1.243	50	40	ADGB	
CC(=O)N/N=C(/C)[C@@H]1C[C@H]2CC[C@H]1C2	105281414	ZZCMOVIFHMZOHY-YMSPZMRWSA-N	194.278	1.935	50	40	ADGB	
CC[C@@H](N)CBr	3140714	ZCYBVLZJPVXKAV-SCSAIBSYSA-N	152.035	1.119	50	40	ADGB	
FC(F)(F)CN=C=S	19437936	GOXVPASJCHROBY-UHFFFAOYSA-N	141.117	1.652	50	40	ADGB	in-vitro
O=C1[C@H]2CC[C@H](C2)[C@@H]1Br	32225979	GHOZMXZLEMRIAG-SRQIZXRXSA-N	189.052	1.749	50	40	ADGB	
O=C(O)C1CCC(Cl)CC1	39252849	HCNHIDFPSXEDAV-UHFFFAOYSA-N	162.616	1.869	50	40	ADGB	
CC(C)OCCl	56958907	GSGPUGZLDGHFDO-UHFFFAOYSA-N	108.568	1.608	50	40	ADGB	in-vitro
CN(C)CCSCCCl	1737038	YKWFECNJDNKITR-UHFFFAOYSA-N	167.705	1.520	50	40	ADGB	
[C-]#[N+]C(C)(C)C(=O)OCC	100225140	LVKJJEGXLAIBFX-UHFFFAOYSA-N	141.170	1.247	50	40	ADGB	
O=C=N[C@@H]1COc2ccccc2C1	49455258	JCGJTBFEHIFXAE-VIFPVBQESA-N	175.187	1.326	50	40	ADGB	in-vitro
CC(C)C[C@@H](Cl)C(=O)O	5759947	CBQBIPRPIHIKPW-RXMQYKEDSA-N	150.605	1.725	50	40	ADGB	in-vitro
O=Cc1ccccc1NC(=O)CCl	39243381	MWSXITIIMUTWJU-UHFFFAOYSA-N	197.621	1.676	50	40	ADGB	
COc1cccnc1C(=O)Cl	114610268	NJKCLKCXGWZDAN-UHFFFAOYSA-N	171.583	1.469	50	40	ADGB	
N#CC(C#N)=C1C(=O)Nc2ccccc21	47961	IXRCJYBQPZJHRZ-UHFFFAOYSA-N	195.181	1.439	50	40	ADGB	biogenic,in-vitro
C=CC(C)(C)/C=C/C=O	1586197	NLGYQSSOYAAUGS-AATRIKPKSA-N	124.183	1.954	50	40	ADGB	
O=C/C(=C\NO)c1ccccc1	3845454	SMIJNYOAPGHFBC-RMKNXTFCSA-N	163.176	1.205	50	40	ADGB	
Cc1cc(NC(=O)[C@H](C)Cl)on1	9156382	DMJOCQUVYRWOHI-YFKPBYRVSA-N	188.614	1.549	50	40	ADGB	in-vitro
C[C@@H](Cl)c1ncccn1	87736070	MSWLSTYPNQQTNW-RXMQYKEDSA-N	142.589	1.776	50	40	ADGB	
CCc1ccc(C(=O)NN)n1C(C)C	226022281	VSHFAWCPZSBNQT-UHFFFAOYSA-N	195.266	1.235	50	40	ADGB	
N[C@@H](Cc1ccccc1)[C@@H](O)CCl	12504342	YXWOYBQZWSLSMU-UWVGGRQHSA-N	199.681	1.156	50	40	ADGB	in-vivo
O=C1N[C@@H](c2ccc(F)cc2)C(=O)O1	113235272	GOPRVDDDYLMFAP-ZETCQYMHSA-N	195.149	1.133	50	40	ADGB	
CC(=O)COCCCCl	196418481	YWUWFLYMCJFTAG-UHFFFAOYSA-N	150.605	1.221	50	40	ADGB	
CC/C=N/NC(=O)c1cccc(F)c1	4695841	BBZFRQSFPKKCSG-WUXMJOGZSA-N	194.209	1.951	50	40	ADGB	
Cc1cc(N(C)C)nc(CCl)n1	88613721	QSCRWPUKPUFUEG-UHFFFAOYSA-N	185.658	1.590	50	40	ADGB	
C[C@H]1C(=O)OC(=O)N1c1ccccc1	100245532	PVEAMMNNPCPQPW-ZETCQYMHSA-N	191.186	1.558	50	40	ADGB	
[C-]#[N+]CCN1CCN(CCCC)CC1	95698323	FTVFWGNRUHIOJW-UHFFFAOYSA-N	195.310	1.323	50	40	ADGB	
CCN(/C=C/C=C(C#N)C#N)CC	1559151	PPLWJECYXSVJPK-FNORWQNLSA-N	175.235	1.815	50	40	ADGB	
N#CCC(=O)N/N=C/c1ccsc1	59197381	KMQOYVKBXUNXDR-BJMVGYQFSA-N	193.231	1.112	50	40	ADGB	
Cc1csc(C=C(C#N)C#N)n1	4542627	DEZUDJUJCDCHNN-UHFFFAOYSA-N	175.216	1.882	50	40	ADGB	
CCCCOC(=O)[C@H](F)Cl	4334587	KXGUVXPIYLHEBH-YFKPBYRVSA-N	168.595	1.864	50	40	ADGB	
N#C/C=C(\O)[C@@H]1CCCO1	100604953	CARIDVVJLURONI-NFNQMPKISA-N	139.154	1.131	50	40	ADGB	
C[C@](Cl)(CO)CCl	2046488	UTGILJSWZOJNBH-SCSAIBSYSA-N	143.013	1.215	50	40	ADGB	
Nc1ccc(F)c(C(=O)Cl)c1	2243176	QNNYSTJVEUSVAN-UHFFFAOYSA-N	173.574	1.787	50	40	ADGB	
C/C=C/C(=O)NNc1ccccc1	3845668	CLUOVKPXNPEBBU-QHHAFSJGSA-N	176.219	1.706	50	40	ADGB	
CC(=O)/C=C/C=C(\C)C=O	15021940	FDZCRHSDRBSPBW-HJIKTHEYSA-N	138.166	1.277	50	40	ADGB	in-vitro
N#CC1=C(N)S[C@H]2CSCC2=C1	19229991	RLRJPKJJMWSMDQ-ZETCQYMHSA-N	196.300	1.469	50	40	ADGB	
O=CC1=CCCSC1	35973692	QCOHPZFHFSPQNW-UHFFFAOYSA-N	128.196	1.249	50	40	ADGB	in-vitro
O=C(Cl)[C@H]1Cc2ccccc2O1	4277298	QZVPHVMVWZKULP-MRVPVSSYSA-N	182.606	1.756	50	40	ADGB	in-vitro
CC1=C(C#N)C(=S)NC(C)(C)C1	501042	SCFNKDUVVNKTCM-UHFFFAOYSA-N	180.276	1.926	50	40	ADGB	
CCOc1ccccc1/C=N/NC=O	1710918	KQUYVNFFYFESOM-YRNVUSSQSA-N	192.218	1.165	50	40	ADGB	
CCC/C=C(\C#N)C(=O)OCC	2166618	USHSLSUBTWXMQR-SOFGYWHQSA-N	167.208	1.800	50	40	ADGB	in-vitro
ClCCCOc1cnns1	3051245	PFJGKGRTBHWODK-UHFFFAOYSA-N	178.644	1.546	50	40	ADGB	
Cc1cc(C)n(CCCN=C=S)n1	2537804	FNKFREVAVFLYQL-UHFFFAOYSA-N	195.291	1.993	50	40	ADGB	
CC[C@@H](Cl)N1CCN(C)CC1	26893340	ASLAFDCWPQBPEH-QMMMGPOBSA-N	176.691	1.209	50	40	ADGB	
O=C(CCl)c1ccc(F)cc1O	81217834	MZUHNLZBTAGYQN-UHFFFAOYSA-N	188.585	1.953	50	40	ADGB	
O[C@H]1C[C@H]2C[C@H]1[C@H](Cl)[C@@H]2Cl	104187206	CBMCRLBLKFWNTK-ZFYZTMLRSA-N	181.062	1.602	50	40	ADGB	
ClC[C@@H]1CCO1	95616492	MTJUELTVQKBEPR-BYPYZUCNSA-N	106.552	1.014	50	40	ADGB	
C=C1CC[C@]2(CC(=O)OC2=O)C1(C)C	103707863	HVVARZVIUNYPTA-LLVKDONJSA-N	194.230	1.823	50	40	ADGB	
CC1(C)CCCC/C1=N/NC(N)=O	104251387	QPOUFWUVMCPNPK-XFFZJAGNSA-N	183.255	1.611	50	40	ADGB	
Cc1ccc(SCC(=O)NN)cc1	3346479	ARDMGTOWLCOGKG-UHFFFAOYSA-N	196.275	1.077	50	40	ADGB	
O=C(Cl)OC1CC1	34327620	JPMJNRPHIMXRAP-UHFFFAOYSA-N	120.535	1.524	50	40	ADGB	
CCOC(=O)/C(C#N)=C(/CC)OCC	1641633	NGMZOFVOGBPBNA-HJWRWDBZSA-N	197.234	1.774	50	40	ADGB	
CC1(C)C(=O)CC[C@@H](SC#N)C1=O	16577131	UGGZTNSLXZTCAX-ZCFIWIBFSA-N	197.259	1.527	50	40	ADGB	
Cc1ncccc1C(=O)Cl	20357966	UYBSZBKNIIWFMV-UHFFFAOYSA-N	155.584	1.769	50	40	ADGB	
C[C@@](O)(CBr)C1CC1	238463805	UDFROXVITYXNBT-ZCFIWIBFSA-N	179.057	1.542	50	40	ADGB	
COC12CC(CBr)(C1)C2	616569418	RRQCMNMCDYJPAQ-UHFFFAOYSA-N	191.068	1.950	50	40	ADGB	
CC1(C)[C@H]2C[C@]1(C)C(=O)OC2=O	101012959	JJGUWUOQYXQYPN-SSDLBLMSSA-N	168.192	1.122	50	40	ADGB	
N#CC1=C(N)Cc2ccccc21	155596	WRHNNBTXKGWNHS-UHFFFAOYSA-N	156.188	1.436	50	40	ADGB	
C/C=C(/C)C#N	2035672	IHXNSHZBFXGOJM-HYXAFXHYSA-N	81.118	1.476	50	40	ADGB	
COC[C@@H](C)CCl	70024312	VUCHWIWJCNBSQS-YFKPBYRVSA-N	122.595	1.508	50	40	ADGB	
CCc1cnc(CCl)o1	71790315	OGHORSYJZJMPIZ-UHFFFAOYSA-N	145.589	1.976	50	40	ADGB	
[C-]#[N+]Cc1ccc(C(=O)OC)cc1	95686702	GCCMQCWPEPEXFB-UHFFFAOYSA-N	175.187	1.892	50	40	ADGB	
O=S1(=O)[C@@H](Cl)[C@@H]2CC[C@@H]1C2	104137097	FZVDKDDTYDXMPW-HSUXUTPPSA-N	180.656	1.148	50	40	ADGB	
C=C(CCl)C[N+](=O)[O-]	1678154	MTFZMSAHUSUGKF-UHFFFAOYSA-N	135.550	1.058	50	40	ADGB	
CCC(C)(C)NC(=O)[C@H](C)Cl	19430793	HPEFGDWNJFYURQ-LURJTMIESA-N	177.675	1.919	50	40	ADGB	in-vitro
C=C(C)C(=O)OCCCCl	34479004	XNRXPKPCWXCKRX-UHFFFAOYSA-N	162.616	1.735	50	40	ADGB	
C/C=C\[C@@H]1OC[C@H](CCl)O1	104372936	PNNAMQJUPDVGPD-OCVLADFVSA-N	162.616	1.543	50	40	ADGB	
CCc1sc(C(=O)NN)cc1C	3887094	COOPMEJEXBXWBE-UHFFFAOYSA-N	184.264	1.222	50	40	ADGB	
C=C(C#N)[C@H](O)c1cccnc1	9293912	JOTLMTYVEFIXPL-VIFPVBQESA-N	160.176	1.195	50	40	ADGB	in-vitro
CCO/C=C(\C)C=C(C#N)C#N	39340758	RDNBDLYCHHPFGT-BQYQJAHWSA-N	162.192	1.900	50	40	ADGB	
O=[N+]([O-])c1cccnc1CCl	147502673	ULOYFTVVYHGIHI-UHFFFAOYSA-N	172.571	1.729	50	40	ADGB	
COC(=O)N/N=C(\C)c1cccs1	4804008	SASRIILNMYDXHF-RMKNXTFCSA-N	198.247	1.828	50	40	ADGB	in-vitro
COC(=O)/C(C#N)=C1/C=C(C)CC1	16607125	VAIWAGDJMYJKOG-CMDGGOBGSA-N	177.203	1.720	50	40	ADGB	
Cl[C@@H]1CCSC1	95889627	FYJORLSZDFEGRK-SCSAIBSYSA-N	122.620	1.731	50	40	ADGB	
CCN(CCCl)CCCl	2000201	UQZPGHOJMQTOHB-UHFFFAOYSA-N	170.083	1.786	50	40	ADGB	
ClC[C@@H]1CS1	4262213	XRWMHJJHPQTTLQ-GSVOUGTGSA-N	108.593	1.341	50	40	ADGB	in-vitro
O=C(NCCCl)c1cccnc1	19783033	NIPIPZLKDRUXGB-UHFFFAOYSA-N	184.626	1.050	50	40	ADGB	
CC1(C)CC(=O)C(C#N)=C(N)C1	100907386	DWKVBTFKAGKHOV-UHFFFAOYSA-N	164.208	1.112	50	40	ADGB	
CCO[Si](OCC)c1ccccc1	196238083	BODAWKLCLUZBEZ-UHFFFAOYSA-N	195.314	1.455	50	40	ADGB	
N#CSCCCl	1734841	DYLSBDPBASJBDZ-UHFFFAOYSA-N	121.592	1.439	50	40	ADGB	
CCCC[C@H](Cl)C=O	32184077	WSMIPVGUPYXHDT-LURJTMIESA-N	134.606	1.983	50	40	ADGB	
CN(/C=C\C=O)c1ccccc1	90645539	YLMOTKLYENPQLK-YVMONPNESA-N	161.204	1.835	50	40	ADGB	
O=C(Cl)[C@H]1C[C@H]2C=C[C@@H]1C2	1592402	HXYXVFUUHSZSNV-XVMARJQXSA-N	156.612	1.964	50	40	ADGB	
COC(=O)/C(C#N)=C/c1cccnc1	11535691	IXOVSRSOFHWFMR-WEVVVXLNSA-N	188.186	1.162	50	40	ADGB	
O=C=NC(=O)c1cccc(F)c1	19408029	LSHNRHXVMIFSON-UHFFFAOYSA-N	165.123	1.302	50	40	ADGB	
Br[C@H]1CCCCN1	26893210	ABUQTRRRWPNEQK-RXMQYKEDSA-N	164.046	1.481	50	40	ADGB	
CCCCCC(=O)/C=C\C=O	27638959	SEPPVOUBHWNCAW-ALCCZGGFSA-N	154.209	1.891	50	40	ADGB	
N#C/C(=C\[C@@H]1C[C@H]2C=C[C@@H]1C2)C(N)=O	35880362	IPNONMLKDJECAE-BYCPSAHOSA-N	188.230	1.134	50	40	ADGB	
O=C(Cl)CNC(=O)c1ccccc1	2562299	LSKOJLKNJUNBAC-UHFFFAOYSA-N	197.621	1.182	50	40	ADGB	
C[C@]1(C(=O)O)C[C@@H]1Br	3882852	AQAFCWJNUSCJIA-UCORVYFPSA-N	179.013	1.245	50	40	ADGB	
CCC/C=C/C[C@H]1CC(=O)OC1=O	100021438	VWXVGDSPDMSWFP-ZJELKQJVSA-N	182.219	1.823	50	40	ADGB	
C[C@@H]1C(Cl)[C@H]1C	1730169	YXHSATNSCPQKFK-IMJSIDKUSA-N	104.580	1.880	50	40	ADGB	
O=C(CCCCl)Nc1ncccn1	2567126	TZAPCCZHAICKIJ-UHFFFAOYSA-N	199.641	1.434	50	40	ADGB	in-vitro
CCCCC(=O)N/N=C/c1ccc[nH]1	2754202	ZQJHRNYXBGIESK-XYOKQWHBSA-N	193.250	1.655	50	40	ADGB	
Cc1noc(C)c1OCCl	12359656	XPRFIXHIRHESBX-UHFFFAOYSA-N	161.588	1.867	50	40	ADGB	
CCCCOC(=O)[C@@H](F)Cl	2386443	KXGUVXPIYLHEBH-RXMQYKEDSA-N	168.595	1.864	50	40	ADGB	
ClC(Cl)C1OCCCO1	5600050	OMRMCFSLICZPLA-UHFFFAOYSA-N	171.023	1.553	50	40	ADGB	
CC[C@@H](Cl)C(=O)OC	5924315	BHQQXAOBIZQEGI-SCSAIBSYSA-N	136.578	1.177	50	40	ADGB	in-vitro
CCN(/C=C\C=C(C#N)C#N)CC	31749339	PPLWJECYXSVJPK-ALCCZGGFSA-N	175.235	1.815	50	40	ADGB	
Cl[C@H]1CCOC1	32162209	FPHNWFFKQCPXPI-BYPYZUCNSA-N	106.552	1.014	50	40	ADGB	in-vitro
O=C(CBr)C1CCC1	34622067	ODPHLRQTQFMNJQ-UHFFFAOYSA-N	177.041	1.751	50	40	ADGB	in-vitro
Cc1[nH]c(=O)ccc1CCl	72224794	FQUXLRNFACLXFZ-UHFFFAOYSA-N	157.600	1.422	50	40	ADGB	
CCCCCCN(N)C(=O)CC#N	1624647	PYIJRKAYVQGELK-UHFFFAOYSA-N	183.255	1.183	50	40	ADGB	
CC[C@H]1OC[C@H]([C@H](Cl)CCl)O1	1646308	JXORXCHTDGPZDQ-QYNIQEEDSA-N	199.077	1.984	50	40	ADGB	
S=C=Nc1cccc2nonc12	6645514	YDXNRACDLIGSSC-UHFFFAOYSA-N	177.188	1.957	50	40	ADGB	
C=CC(=O)CBr	35635566	KMYUEVBVPJZOKD-UHFFFAOYSA-N	148.987	1.136	50	40	ADGB	
OC[C@@H]1C[C@H]1CBr	143197687	ZTXWTKFVFNCRBN-WHFBIAKZSA-N	165.030	1.010	50	40	ADGB	
CCCCCOC[C@H](O)CCl	2035182	RONHEAQGRBGOCO-MRVPVSSYSA-N	180.675	1.793	50	40	ADGB	
Cc1ccc(C(=O)Cl)cn1	20248496	AASOBSCZLSEAQQ-UHFFFAOYSA-N	155.584	1.769	50	40	ADGB	
CC(=O)O[C@@H]1[C@H]2CC[C@@H]1[C@H](Cl)C2	39277316	FLVGIVYKWBKLOD-JQCXWYLXSA-N	188.654	1.955	50	40	ADGB	
Cc1nn(C)c(F)c1CCl	256051134	HWBXVBIZQBBCRP-UHFFFAOYSA-N	162.595	1.606	50	40	ADGB	
C[C](N=C=O)c1ccccc1	1560408642	GEKFGAKYBZDPDL-UHFFFAOYSA-N	146.169	1.922	50	40	ADGB	
ClC[C@H]1CO[C@@H](CCl)O1	1676852	UEWOLBDFXLZFTD-CRCLSJGQSA-N	171.023	1.206	50	40	ADGB	
CC(C)[C@@H]1OC[C@H](CCl)O1	4803740	JFYZJLWZZMJRLJ-NKWVEPMBSA-N	164.632	1.623	50	40	ADGB	
C/C(C#N)=C1/Nc2ccccc2NC1=O	17122229	CZNKPMOKUDGGBA-YFHOEESVSA-N	199.213	1.848	50	40	ADGB	
C=C(C)/C=N/NC(=O)c1ccccc1	219446158	NCBLBSNUUNSWDB-XYOKQWHBSA-N	188.230	1.978	50	40	ADGB	
CC1(C)[C@H](O)[C@H](Cl)[C@@H]2CC[C@H]1O2	3851539	AYSHJCUHDHLIJN-LXGUWJNJSA-N	190.670	1.542	50	40	ADGB	
CO[C@H]1OC(C#N)=C[C@@H](C)[C@H]1C(C)=O	4267695	QJXRDFWSAAEJOM-UASFKTIASA-N	195.218	1.238	50	40	ADGB	
N#Cc1ncccc1CBr	20358136	BSSLVCQAYWTRRC-UHFFFAOYSA-N	197.035	1.848	50	40	ADGB	
Cn1cccc1/C=C(\C#N)C(N)=S	13656069	JONKKSIPODCYGA-FNORWQNLSA-N	191.259	1.218	50	40	ADGB	
O=C(Cl)[C@](F)(Cl)CCl	34087319	HWFGEYUDKRFGQD-VKHMYHEASA-N	179.405	1.895	50	40	ADGB	
N#CCCOCCCl	95470260	CFKJOWJKHQXRRR-UHFFFAOYSA-N	133.578	1.155	50	40	ADGB	in-vitro
C/C=C\C(=O)OCCCCl	1565662117	CMQICUWNHFLINZ-RQOWECAXSA-N	162.616	1.735	50	40	ADGB	
CCCCC/C(C)=N\NC(N)=O	16929728	WJHQTMLTBJCPEQ-YFHOEESVSA-N	171.244	1.611	50	40	ADGB	
C[C@@H]1O[C@@H]1CCl	33986356	MMTOSBCMFDNOIY-IUYQGCFVSA-N	106.552	1.013	50	40	ADGB	
N#C/C(=C/c1ccccn1)C(N)=S	59398961	QUFWALGNDAKRAV-ALCCZGGFSA-N	189.243	1.275	50	40	ADGB	
Cc1cc(=O)[nH]cc1CCl	72223749	PTPXEFQHGAQRPX-UHFFFAOYSA-N	157.600	1.422	50	40	ADGB	
CO[C@@H]1OC(C#N)=CC[C@H]1C	4267498	GWKXXFCTEUGKGX-HTRCEHHLSA-N	153.181	1.423	50	40	ADGB	
CC(C)=NNC(=O)c1ccccn1	5290970	TWHMIBPBRCXLCN-UHFFFAOYSA-N	177.207	1.207	50	40	ADGB	
N#Cc1cccnc1CCl	66327855	FALRKNHUBBKYCC-UHFFFAOYSA-N	152.584	1.692	50	40	ADGB	in-vitro
CC1=C(C#N)C(C#N)=C(Cl)N[C@H]1C	78550048	CJIRBBPCALOKAZ-LURJTMIESA-N	193.637	1.792	50	40	ADGB	
COc1ncc(CCl)cn1	88189334	DQFAKCZQDNAAJI-UHFFFAOYSA-N	158.588	1.224	50	40	ADGB	in-vitro
CCn1nc(CCl)cc1C	96509690	SLGYVTFVDCTJTF-UHFFFAOYSA-N	158.632	1.950	50	40	ADGB	
O=C(Cl)C(=O)CCc1ccccc1	98213484	UKEGVJIROCGBKD-UHFFFAOYSA-N	196.633	1.954	50	40	ADGB	
CC(C)NC(=O)[C@H](Cl)CCl	1653146	GIXLREPCYUVNGE-RXMQYKEDSA-N	184.066	1.357	50	40	ADGB	
Cl[C@H]1C=CCC1	2041172	LPSWJRSLXCPGBK-YFKPBYRVSA-N	102.564	1.944	50	40	ADGB	in-vitro
Cl[C@@H]1C[C@@H]2C[C@H]1[C@H]1COC[C@H]21	4769244	OLTIFKDUOFQDQL-OFPUPOEVSA-N	172.655	1.896	50	40	ADGB	
CCCCNC(=O)CCCCl	6042646	MATMHSSBGIRYDI-UHFFFAOYSA-N	177.675	1.922	50	40	ADGB	
CCOC(=O)/C(C#N)=C(\CC)OCC	16970905	NGMZOFVOGBPBNA-CMDGGOBGSA-N	197.234	1.774	50	40	ADGB	in-vitro
C[C@H]1C[C@@H]1C(=O)CCl	39054712	HVRRRVQDZJXREN-WHFBIAKZSA-N	132.590	1.450	50	40	ADGB	
Nc1ccc(C(=O)Cl)cn1	39056021	SDFVTCWKZARTND-UHFFFAOYSA-N	156.572	1.043	50	40	ADGB	
CC1=C(C#N)C(C#N)=C(Cl)N[C@@H]1C	78550047	CJIRBBPCALOKAZ-ZCFIWIBFSA-N	193.637	1.792	50	40	ADGB	
F[C@H](Cl)C(F)(F)OC[C@@H]1CO1	80440406	ZPYNUCCFVNRGRG-IMJSIDKUSA-N	190.548	1.529	50	40	ADGB	
CO[C@H]1OC(C#N)=C[C@H](C)[C@H]1C(C)=O	4267697	QJXRDFWSAAEJOM-JUWDTYFHSA-N	195.218	1.238	50	40	ADGB	
O=C/C=C/c1ccc2c(c1)OCCO2	49806544	QLMGOPJBUUNBHB-OWOJBTEDSA-N	190.198	1.670	50	40	ADGB	
Cn1cnc(CBr)c1	95704930	HBNZTSVUBGAEQF-UHFFFAOYSA-N	175.029	1.315	50	40	ADGB	
O=C1C[C@H]2CC=CC[C@@H]2C(=O)O1	100490068	QSAUKIGQRHSAQI-RQJHMYQMSA-N	166.176	1.042	50	40	ADGB	
O=C=Nc1ccc(O)c2ncccc12	201574984	SWWLGPZAQLISPM-UHFFFAOYSA-N	186.170	1.908	50	40	ADGB	
CCCCC(=O)OCCCl	1584000	YTLCJSNLBLLPLD-UHFFFAOYSA-N	164.632	1.959	50	40	ADGB	
ClCc1ccno1	4200425	OGCMYKGUHKUPCM-UHFFFAOYSA-N	117.535	1.413	50	40	ADGB	in-vitro
O=C(CCl)c1cc([N+](=O)[O-])c[nH]1	4200495	KPBVFKXOWOKNRB-UHFFFAOYSA-N	188.570	1.344	50	40	ADGB	in-vitro
CC[C@H]1OC[C@@H]([C@H](Cl)CCl)O1	4747875	JXORXCHTDGPZDQ-VQVTYTSYSA-N	199.077	1.984	50	40	ADGB	
NC(=O)N/N=C1\CC[C@H]2CCC[C@@H]1C2	12343467	RGGLASWWZWZVPR-JNUJICMOSA-N	195.266	1.611	50	40	ADGB	
C[C@H](Cl)[C@@H]1CO1	34380544	MOBNLCPBAMKACS-IMJSIDKUSA-N	106.552	1.013	50	40	ADGB	
Cc1cc(C)cc(NC(=O)NN)c1	36948236	NLEKPKRMXAAESN-UHFFFAOYSA-N	179.223	1.299	50	40	ADGB	
NNC(=O)c1occ(Cl)c1Cl	85395569	ASTGARNTURHSFR-UHFFFAOYSA-N	195.005	1.190	50	40	ADGB	
CN(C)/C=C(\C=O)Cc1ccccc1	91363961	XCFSOIDTZWNRHP-XFXZXTDPSA-N	189.258	1.874	50	40	ADGB	
CN1C[C@H](Cl)C(=O)C[C@@H]1Cl	100189891	RKBQLVUHMNKYEG-UJURSFKZSA-N	182.050	1.063	50	40	ADGB	
CC(C)NCCBr	36720867	VEHGXASOZHKLTL-UHFFFAOYSA-N	166.062	1.379	50	40	ADGB	
O=C(Cl)[C@@](F)(Cl)CCl	34087320	HWFGEYUDKRFGQD-GSVOUGTGSA-N	179.405	1.895	50	40	ADGB	
O=C(F)c1ccccc1	1847403	HPMLGNIUXVXALD-UHFFFAOYSA-N	124.114	1.796	50	40	ADGB	
CC[C@H](C)NC(=O)[C@@H](C)Cl	19519241	RECKOKCQSMADRC-NTSWFWBYSA-N	163.648	1.528	50	40	ADGB	in-vitro
Cc1cnn(C)c1C(=O)Cl	39056091	XWOXOJCVQXEPHB-UHFFFAOYSA-N	158.588	1.108	50	40	ADGB	in-vitro
FC(F)CCl	55345645	ATEBGNALLCMSGS-UHFFFAOYSA-N	100.495	1.490	50	40	ADGB	
O=C=Nc1ccnc(Cl)c1	89261853	CBYORPBSXNQQLX-UHFFFAOYSA-N	154.556	1.702	50	40	ADGB	
CN(C)[C@H]1CC[C@H](C(=O)Cl)CC1	1857793917	VCLBDXRDDJEBDT-ZKCHVHJHSA-N	189.686	1.872	50	40	ADGB	
Cc1noc([C@H](C)Cl)n1	12505708	KIENAMKWOOZFOD-VKHMYHEASA-N	146.577	1.678	50	40	ADGB	in-vitro
CC(=O)N(C)/N=N\CCCl	17174966	QEIMBUYAZCMEGX-FPLPWBNLSA-N	163.608	1.071	50	40	ADGB	
N#C/C=C/c1cccnc1	34179250	CNHMTMHYYONLOV-HNQUOIGGSA-N	130.150	1.618	50	40	ADGB	
O=C(CCl)NCC1CCCC1	37258641	HZPZTIRSNCDYMF-UHFFFAOYSA-N	175.659	1.532	50	40	ADGB	
CC(C)[C@]12CC[C@](C)(O1)C(=O)OC2=O	68564419	PHOSJGRFHWCOJR-UWVGGRQHSA-N	198.218	1.034	50	40	ADGB	
O=C(F)C(F)(F)F	5178393	DCEPGADSNJKOJK-UHFFFAOYSA-N	116.013	1.045	50	40	ADGB	
CC(=O)SC[C@@H](C)C(=O)Cl	6036725	LUDPWTHDXSOXDX-SCSAIBSYSA-N	180.656	1.668	50	40	ADGB	in-vitro
NC(=O)N/N=C/C1CCCCC1	8652380	WUAXVDNYEQYERZ-UXBLZVDNSA-N	169.228	1.221	50	40	ADGB	
CN(C)/C=C(/C#N)c1ccccn1	31775862	HQVNVYFIPYMSHH-HJWRWDBZSA-N	173.219	1.508	50	40	ADGB	
COC(=O)N(N)c1cccc(C)c1	39139365	WCXDPQRPVRGWRR-UHFFFAOYSA-N	180.207	1.442	50	40	ADGB	
Cc1cccc(/C=N\NC(N)=O)c1C	31673141	FDMREJVVAHOHTQ-SDQBBNPISA-N	191.234	1.306	50	40	ADGB	
CC[C@@H](O)[C@@H](C)Br	32211190	UUHLPMGCFYDROV-RFZPGFLSSA-N	167.046	1.541	50	40	ADGB	
CC(=O)N1CC[C@@H](CCl)C1	71082869	RMJRKYTZDLUMEU-ZETCQYMHSA-N	161.632	1.094	50	40	ADGB	
N#C/C(=C/c1ccncc1)C(N)=S	135330	VAMRTIUIRNYCNY-YVMONPNESA-N	189.243	1.275	50	40	ADGB	
C[C@@H](CN)SS[C@@H](C)CN	5515629	DRJXRYDPRUIAQD-WDSKDSINSA-N	180.342	1.062	50	40	ADGB	
C#CCCCSS(C)(=O)=O	22065710	WUPLOPYAUOHGCI-UHFFFAOYSA-N	178.278	1.093	50	40	ADGB	in-vitro
CC1(C)[C@@H]2C[C@]1(C)C(=O)OC2=O	101012960	JJGUWUOQYXQYPN-MLUIRONXSA-N	168.192	1.122	50	40	ADGB	
CC(=O)N/N=C\c1ccccc1	31637975	GPTBUIMZDZKKLE-YFHOEESVSA-N	162.192	1.157	50	40	ADGB	
Cc1cc(CCl)cnc1N	72222035	AGFZMPUSJFZSNT-UHFFFAOYSA-N	156.616	1.711	50	40	ADGB	
CN1C[C@@H](Cl)C(=O)C[C@@H]1Cl	100189896	RKBQLVUHMNKYEG-INEUFUBQSA-N	182.050	1.063	50	40	ADGB	
CCOC(=O)C(C#N)=C(S)S	1088032	KTUBFTKISQJMKP-UHFFFAOYSA-N	189.261	1.144	50	40	ADGB	
N#CC(C#N)=C/C=C/C(C#N)C#N	15931866	QDXJJOSPIHZHMZ-OWOJBTEDSA-N	168.159	1.180	50	40	ADGB	
O=C(Cl)C1CC=CC1	39414450	PNNPWJAWAATBJZ-UHFFFAOYSA-N	130.574	1.718	50	40	ADGB	
ClCc1nc2cccnc2o1	30678119	FMLJXKGVLLGVBS-UHFFFAOYSA-N	168.583	1.962	50	40	ADGB	
N#CC1=CCC[C@H](N2CCCC2=O)O1	4267401	KKMWSMXLWVNUJW-SNVBAGLBSA-N	192.218	1.153	50	40	ADGB	
C#Cc1cccc(NC(=O)CCl)c1	4280849	ATCNHUNGSIYWPU-UHFFFAOYSA-N	193.633	1.845	50	40	ADGB	in-vitro
CC(=O)N1CCC[C@H]1CCl	19783407	CMMGVXJCLACEGS-ZETCQYMHSA-N	161.632	1.236	50	40	ADGB	
C/C=C\C(=O)N=C=S	31429329	GGYYXENTGJDZTN-IHWYPQMZSA-N	127.168	1.192	50	40	ADGB	
C[C@]12C(=O)OC(=O)[C@@H]1[C@H]1CC[C@H]2C1	100494126	KURYGOWCQOQZRG-ZFVDQJKFSA-N	180.203	1.122	50	40	ADGB	
OC[C@H]1C[C@@H]1CBr	143197472	ZTXWTKFVFNCRBN-RFZPGFLSSA-N	165.030	1.010	50	40	ADGB	
CCOC(=O)N/N=C(\CC)OCC	16958851	UXXBCTUQADDHKA-VQHVLOKHSA-N	188.227	1.493	50	40	ADGB	
CCOc1ccccc1NC(=O)NN	36948025	OEQWINDVIMDSBL-UHFFFAOYSA-N	195.222	1.081	50	40	ADGB	
CN(C)c1ccnc(CCl)c1	40885206	CGSANVDJGMCEJY-UHFFFAOYSA-N	170.643	1.886	50	40	ADGB	
Cc1noc(CBr)n1	83822384	FGBNCTRUUSJCIS-UHFFFAOYSA-N	177.001	1.273	50	40	ADGB	
Cl[C@H]1C[C@H]2C[C@H]1[C@H]1COC[C@@H]12	100355412	OLTIFKDUOFQDQL-WUNNTHRKSA-N	172.655	1.896	50	40	ADGB	
C[Si](C)(C)O[C@H]1CCC[C@@H]1N	195771869	WHFKCXDXNIAXAL-YUMQZZPRSA-N	173.332	1.718	50	40	ADGB	
Cc1nnsc1CCl	19093023	DPJYAOTXDQPOSQ-UHFFFAOYSA-N	148.618	1.585	50	40	ADGB	in-vitro
CN1CCC(N(C)CCCl)CC1	40989853	VTQJEVCEPASKIY-UHFFFAOYSA-N	190.718	1.251	50	40	ADGB	
O=C(Cl)c1ccncc1F	83094129	FYOJGWAJXHRDHT-UHFFFAOYSA-N	159.547	1.600	50	40	ADGB	
ClCc1cncc(Cl)n1	95761740	ABKVMFTWFVYZQL-UHFFFAOYSA-N	163.007	1.869	50	40	ADGB	
C=C(C#N)C(=O)OC(C)C	2512170	SQGOMFWCSGKGEP-UHFFFAOYSA-N	139.154	1.018	50	40	ADGB	
CC(C)COCCl	5759370	RRRBNCDKPVHUNU-UHFFFAOYSA-N	122.595	1.855	50	40	ADGB	
CCCC(=O)OCCCl	6655500	JYPRYSVZABJWGS-UHFFFAOYSA-N	150.605	1.569	50	40	ADGB	
BrCc1cnco1	36533170	GFDMJZUHSLWFNE-UHFFFAOYSA-N	161.986	1.570	50	40	ADGB	
CC(C)C[C@@H](N)CBr	21297921	IZIKWFKRKGNEEJ-ZCFIWIBFSA-N	180.089	1.755	50	40	ADGB	
O=C(Cl)Cc1ccncc1	34161400	MDZNXNVZTDPUJC-UHFFFAOYSA-N	155.584	1.390	50	40	ADGB	
COc1ccnc(CCl)n1	39121164	BXXYMGJGHBOBFE-UHFFFAOYSA-N	158.588	1.224	50	40	ADGB	in-vitro
OCC1CCN(CCCCl)CC1	40990355	PLRPZCVVBZOTEN-UHFFFAOYSA-N	191.702	1.320	50	40	ADGB	
CCOC(=O)/C(C#N)=C/NC(C)(C)C	2561706	WBRDKHBEMCROEL-BQYQJAHWSA-N	196.250	1.345	50	40	ADGB	
O=S1(=O)[C@H]2CC[C@H](C2)[C@@H]1Cl	5106457	FZVDKDDTYDXMPW-NGJCXOISSA-N	180.656	1.148	50	40	ADGB	
C[C@H](Cl)CNC[C@@H](C)Cl	1579089	CUYRBEIHRSEKRC-OLQVQODUSA-N	170.083	1.831	50	40	ADGB	
CC(=O)O[C@H](C)[C@H](C)Br	1726438	UAENTLSAGQVMDD-CRCLSJGQSA-N	195.056	1.721	50	40	ADGB	
Cc1cnc(C(=O)Cl)cn1	34497890	CPFGMBPQPQLNJK-UHFFFAOYSA-N	156.572	1.164	50	40	ADGB	
CC1(C)C=C(C#N)C1	85391979	DSOKOJMIZYQKRY-UHFFFAOYSA-N	107.156	1.866	50	40	ADGB	
C[C@@]12CCCC=C1C(=O)OC2=O	95803371	LOYDTBZMMPQJNI-SECBINFHSA-N	166.176	1.186	50	40	ADGB	in-vitro
O=C(O)C1[C@@H]2C[C@@H]1[C@@H](Cl)[C@H]2Cl	104187249	MFMXUIWLKSJDHV-CWWYDYSWSA-N	195.045	1.552	50	40	ADGB	
N#CC(C#N)=Cc1ncn2ccccc12	225745522	PKQQFMKNJQBLOE-UHFFFAOYSA-N	194.197	1.765	50	40	ADGB	
C=C(C)C(=O)NNc1ccccc1	3073953	LCDPUQDXKZMQKQ-UHFFFAOYSA-N	176.219	1.706	50	40	ADGB	
BrCc1ncco1	36533164	GXUWICFDIIONCH-UHFFFAOYSA-N	161.986	1.570	50	40	ADGB	
CC(=O)O[C@@H](C)Br	38292593	IIASCQBFNHWZBE-VKHMYHEASA-N	167.002	1.290	50	40	ADGB	in-vitro
CCN(CC)C(=O)OCCl	77285697	INYBDSYHTPGUKO-UHFFFAOYSA-N	165.620	1.661	50	40	ADGB	in-vitro
CC(C)(C)OC(=O)N/N=C/C1CC1	96517741	CQGJBDJDWZLPGV-UXBLZVDNSA-N	184.239	1.907	50	40	ADGB	
N#CC1=C(C#N)[C@H]2CC[C@H]1C2	100436819	UGGIERTXTWFEES-BQBZGAKWSA-N	144.177	1.760	50	40	ADGB	
C/C=C(\C)C#N	1676639	IHXNSHZBFXGOJM-HWKANZROSA-N	81.118	1.476	50	40	ADGB	
COC(=O)OCCBr	59495393	FSCXLPNTHNMOMS-UHFFFAOYSA-N	183.001	1.164	50	40	ADGB	
O[C@H]1[C@H]2CC[C@@H](C2)[C@H]1Cl	100017663	QMEJABBJPKHUJS-YTLHQDLWSA-N	146.617	1.385	50	40	ADGB	
CC(=O)O[C@@H](C)[C@@H](C)Br	1726435	UAENTLSAGQVMDD-UHNVWZDZSA-N	195.056	1.721	50	40	ADGB	
CCCCNC(=O)CBr	34480435	FSIWKWBJLWSJFJ-UHFFFAOYSA-N	194.072	1.298	50	40	ADGB	
O=C(O)[C@H]1[C@@H]2C[C@@H]3[C@@H]1[C@@H]3[C@@H]2Cl	100810789	CUKQVVIKFMEADY-LXTYMGNCSA-N	172.611	1.190	50	40	ADGB	
O[C@H]1CCCC[C@H]1CCl	1662489	UTAROSANKCOAPY-BQBZGAKWSA-N	148.633	1.776	50	40	ADGB	
COC(=O)/C=C(/CCl)N=[N+]=[N-]	17175346	IYYNPAVUJQIXCB-RQOWECAXSA-N	175.575	1.592	50	40	ADGB	
N#CC(C#N)=Cc1ccc(N)cc1	19075638	IOWNEECKBOJVEL-UHFFFAOYSA-N	169.187	1.699	50	40	ADGB	
CC(=O)[C@H](C)CCBr	34085930	JHVBVETVQZPKDG-RXMQYKEDSA-N	179.057	1.997	50	40	ADGB	
Cc1nn(C)c(F)c1C(=O)Cl	34540609	JKSOKTDAASTKIR-UHFFFAOYSA-N	176.578	1.247	50	40	ADGB	
BrCCCC[C@@H]1CO1	39278667	DDDKRQUCUNMSDF-ZCFIWIBFSA-N	179.057	1.950	50	40	ADGB	
O=Cc1cc(O)c(O)c(CCl)c1	225720922	WVKJYCNIRPANIO-UHFFFAOYSA-N	186.594	1.649	50	40	ADGB	
NC(=O)N(Cc1ccccc1)N=O	4758876	HBOGKXXMRLVGFX-UHFFFAOYSA-N	179.179	1.249	50	40	ADGB	in-vitro
CCC(=O)OCCCl	16609984	VKSJVMZEQNIBNA-UHFFFAOYSA-N	136.578	1.178	50	40	ADGB	
O=CC(C=O)=C1Nc2ccccc2O1	100352996	OQGUYKMMNBOMNP-UHFFFAOYSA-N	189.170	1.100	50	40	ADGB	
C/C(=N/NC(N)=O)[C@H]1C[C@@H]2CC[C@@H]1C2	104146893	XTBQFSJDSLVCBZ-HQMSHGGKSA-N	195.266	1.467	50	40	ADGB	
O=C(N/N=C/c1ccco1)C1CC1	368530	JYFPWIQZBLOHBC-UXBLZVDNSA-N	178.191	1.140	50	40	ADGB	
C[C@]1(CBr)CCOC1	85052860	XPQOXNXJHMCUCI-ZCFIWIBFSA-N	179.057	1.808	50	40	ADGB	
C=CC(=O)OCCC(C)(C)N=C=O	104505540	VHNCSNIGWJRWCS-UHFFFAOYSA-N	183.207	1.220	50	40	ADGB	
O=C(Cl)/C=C\c1cccnc1	113933871	MBMPKEASGGKFJD-ARJAWSKDSA-N	167.595	1.860	50	40	ADGB	
OB(O)[C@@H]1C[C@@H]1c1ccccc1Cl	242543545	KFBBMQPRVNONNJ-HTQZYQBOSA-N	196.442	1.670	50	40	ADGB	
CCc1nnc([C@@H](C)Cl)o1	21949213	PKVYWEWVLIJCEQ-SCSAIBSYSA-N	160.604	1.932	50	40	ADGB	
ClCc1ccn2ncnc2c1	118233526	MPDVGSZEWMYGRS-UHFFFAOYSA-N	167.599	1.468	50	40	ADGB	
O=C(Cl)c1cnn2cccnc12	6342958	HNOBXHOOORODQT-UHFFFAOYSA-N	181.582	1.108	50	40	ADGB	
O=S1(=O)CC[C@@H](CCCl)C1	31773306	BYFMTBBRESWLLZ-ZCFIWIBFSA-N	182.672	1.050	50	40	ADGB	
CCCC/C=C\[C@@H]1CC(=O)OC1=O	100283082	MHALQPUFCVTXKV-RPSMYOMKSA-N	182.219	1.823	50	40	ADGB	
CC1=CSC(=C(C#N)C#N)N1	104010926	WZCGFUZODIYXJH-UHFFFAOYSA-N	163.205	1.443	50	40	ADGB	
CC1(CCSS(C)(=O)=O)N=N1	1776010335	NDDMKXFMIDHMIS-UHFFFAOYSA-N	194.281	1.251	50	40	ADGB	
CO[C@@H](C)CCOC(=O)[C@@H](C)Cl	1711225	WYURWESHSOIMIC-NKWVEPMBSA-N	194.658	1.582	50	40	ADGB	
FC(F)Cn1nccc1CCl	72209444	RQMXAXXPQYJYDK-UHFFFAOYSA-N	180.585	1.887	50	40	ADGB	
Cc1nnsc1C(=O)CCl	87224411	BCDCLNYWHZFUHP-UHFFFAOYSA-N	176.628	1.268	50	40	ADGB	
COc1ccccc1C(=O)N=C=O	34227292	PQTGVZNCAVVCPU-UHFFFAOYSA-N	177.159	1.171	50	40	ADGB	in-vitro
NC(=O)COc1ccc(CCl)cc1	47844046	DPQHXFUGZIVQLG-UHFFFAOYSA-N	199.637	1.290	50	40	ADGB	
CCOC(=O)[C@@H](Cl)C(=O)CC	100447951	GEMFOQNVIPGLNR-LURJTMIESA-N	178.615	1.136	50	40	ADGB	in-vitro
CCCSC[C@@H](O)CCl	1556610	ZBJZFKVFPDUIIH-LURJTMIESA-N	168.689	1.729	50	40	ADGB	
O=C(Cl)[C@H](F)C(F)(F)F	34211597	GMRSPMMMBKHFKU-SFOWXEAESA-N	164.485	1.652	50	40	ADGB	
O=C(Cl)C1=CCOCC1	39055952	BBLYANOLZJZUQK-UHFFFAOYSA-N	146.573	1.099	50	40	ADGB	
O=C1CC2(CCCC2)C(=O)O1	95707731	HOKKSYPZFBKQAZ-UHFFFAOYSA-N	154.165	1.020	50	40	ADGB	in-vitro
O[C@H]1C=C[C@H]2[C@H]1[C@@H]1C[C@@H]2C[C@H]1Cl	104107305	QODIEYQPLONVQY-JRKXVGBNSA-N	184.666	1.797	50	40	ADGB	
[O-][n+]1cccc(CCl)c1	39236293	UCJYEZKDLOGBOD-UHFFFAOYSA-N	143.573	1.059	50	40	ADGB	
COC(C)(CCl)OC	39271323	FTKKWGMMSYGKON-UHFFFAOYSA-N	138.594	1.234	50	40	ADGB	in-vitro
C[C@H]1CC[C@H]2C(=O)OC(=O)[C@@H]2C1	100008604	FKBMTBAXDISZGN-RRKCRQDMSA-N	168.192	1.122	50	40	ADGB	
CCCc1ccc(C(=O)NN)n1CC	226025650	CHILLINWYBZPLI-UHFFFAOYSA-N	195.266	1.064	50	40	ADGB	
CCO/C(C)=C(\C#N)C(N)=S	12369835	QRQWVBSLABMWFN-AATRIKPKSA-N	170.237	1.107	50	40	ADGB	
C[C@@H](O)CCBr	39398403	KHZTWUIVCAAVDC-SCSAIBSYSA-N	153.019	1.152	50	40	ADGB	
CO[C@H]1OCCC[C@H]1Br	1641065	KDNZVQWZDAOKBR-RITPCOANSA-N	195.056	1.533	50	40	ADGB	
CC(=O)N[C@@H]1CCCC[C@H]1Cl	1712116	FDJBPALZTFVDEV-HTQZYQBOSA-N	175.659	1.673	50	40	ADGB	
O=C/C(=C\O)c1nc2ccccc2o1	3850780	VVZCSOSKVMPQHF-FNORWQNLSA-N	189.170	1.926	50	40	ADGB	
C=CCN(C=O)N=C(C)C	4092005	MCYVVGYJSRJXNT-UHFFFAOYSA-N	140.186	1.027	50	40	ADGB	
C[C@@H](N)Cc1ccc(C(=O)Cl)cc1	1593022	WESMIQCWXFQFBO-SSDOTTSWSA-N	197.665	1.955	50	40	ADGB	
N=C(CCl)NCc1ccccc1	1733095	UPIOABQAORDNGI-UHFFFAOYSA-N	182.654	1.992	50	40	ADGB	
CCCOC[C@H](O)CCl	2046116	BJKFQZKSICPHSR-ZCFIWIBFSA-N	152.621	1.013	50	40	ADGB	
CC(=O)NC[C@H](Cl)CCCCl	2572581	OARSQJRTKUKHOP-SSDOTTSWSA-N	198.093	1.749	50	40	ADGB	
O=C(Cl)c1n[nH]cc1Cl	5941977	IBUJIEOVXOKTNA-UHFFFAOYSA-N	164.979	1.442	50	40	ADGB	
COc1cc(/C=C\C=O)ccc1O	13507280	DKZBBWMURDFHNE-IHWYPQMZSA-N	178.187	1.613	50	40	ADGB	biogenic,in-vitro
C[C@@]1(CO)C[C@@H]1Br	22014312	XPVIADXMRUCZDP-WHFBIAKZSA-N	165.030	1.152	50	40	ADGB	in-vitro
ClCc1n[nH]c(C2CC2)n1	85385564	TYKCWQQWRUPLGH-UHFFFAOYSA-N	157.604	1.421	50	40	ADGB	in-vitro
C[C@@H](Cl)CNC[C@@H](C)Cl	1579090	CUYRBEIHRSEKRC-PHDIDXHHSA-N	170.083	1.831	50	40	ADGB	
CC1(/C=C/C#N)COC1	66309432	HTZGRCVSODMULU-NSCUHMNNSA-N	123.155	1.103	50	40	ADGB	
[C-]#[N+][C@@H](CCCC)C(=O)OC	95698000	HFISWXFLYQOROF-ZETCQYMHSA-N	155.197	1.637	50	40	ADGB	
O[C@H](CCl)c1c[nH]c2ncccc12	96510704	VPIWTRDVAXXWJJ-MRVPVSSYSA-N	196.637	1.835	50	40	ADGB	
CCCCCOC(=O)CCl	1712624	SAOZOMQLKLWJAN-UHFFFAOYSA-N	164.632	1.959	50	40	ADGB	
OCCSSc1ccccn1	13227939	PORTXTUJPQINJC-UHFFFAOYSA-N	187.289	1.814	50	40	ADGB	
O=C(O)C[C@H]1CCSS1	21987049	PZSFYPPTZQNPQZ-SCSAIBSYSA-N	164.251	1.615	50	40	ADGB	
COC(=O)c1ccc(C(=O)Cl)nc1	45792652	FUGOPLLTIUPDDN-UHFFFAOYSA-N	199.593	1.247	50	40	ADGB	in-vitro
O=C(C(F)F)[C@@H](Cl)C(=O)C1CC1	100496770	MGVKPOLBFKCZCT-BYPYZUCNSA-N	196.580	1.407	50	40	ADGB	
C[C@@]12C(=O)OC(=O)[C@H]1[C@H]1CC[C@H]2C1	100716211	KURYGOWCQOQZRG-DOACCVQLSA-N	180.203	1.122	50	40	ADGB	
CO[Si](C)(CC[C@H](C)C#N)OC	199980443	XYVLBSAFHCWHDF-QMMMGPOBSA-N	187.315	1.901	50	40	ADGB	
N#C/C(=C/c1ccco1)C(N)=S	166765	YRAHLPVMEYJNGG-XQRVVYSFSA-N	178.216	1.473	50	40	ADGB	
BrCCCn1cncn1	36723778	OGROQCNXGQUGTC-UHFFFAOYSA-N	190.044	1.063	50	40	ADGB	
O=C(NCCCl)C1CCCC1	40972526	UTOHSYDJWJCESY-UHFFFAOYSA-N	175.659	1.532	50	40	ADGB	in-vitro
FC(F)CBr	55345805	JVYROUWXXSWCMI-UHFFFAOYSA-N	144.946	1.646	50	40	ADGB	
O=C1C[C@@H]2CC=CC[C@H]2C(=O)O1	100490059	QSAUKIGQRHSAQI-NKWVEPMBSA-N	166.176	1.042	50	40	ADGB	
C[C@@H]1CCCC[C@@]1(O)C#N	101857014	NYGBXJUCMWPZEF-HTQZYQBOSA-N	139.198	1.451	50	40	ADGB	
O=C1OC(=O)[C@@H]2[C@@H]3C=C[C@H](CCC3)[C@@H]12	104279344	FGVZZSVCYPXXAC-RBXMUDONSA-N	192.214	1.288	50	40	ADGB	
C[C@H](C#N)/C=N/O[Si](C)(C)C	307482765	ZEXNSCAAAISZRW-TUOMEMKJSA-N	170.288	1.983	50	40	ADGB	
CCOC(CN=C=S)OCC	1636954	HPRRRCJCXROIAC-UHFFFAOYSA-N	175.253	1.488	50	40	ADGB	
COc1ncc(CCl)s1	45205407	YVJUOUDIJOEFPU-UHFFFAOYSA-N	163.629	1.891	50	40	ADGB	in-vitro
[C-]#[N+][C@@H](C(=O)OC)c1ccc(F)cc1	95698006	MHBBFMUEGZAVGC-SECBINFHSA-N	193.177	1.959	50	40	ADGB	
FC1(F)CCN(CCCl)C1	104686994	ZPIFPFRUCLDLNX-UHFFFAOYSA-N	169.602	1.566	50	40	ADGB	
CC(F)(F)COCCCl	703594068	KHAIUOIQKMNILQ-UHFFFAOYSA-N	158.575	1.897	50	40	ADGB	
CCO[C@H](C)Cl	2029627	URGLIMIKUNFFMT-SCSAIBSYSA-N	108.568	1.608	50	40	ADGB	
O[C@H]1CCC[C@@H]1Br	5134469	BQVWZYQFAVLQKE-WHFBIAKZSA-N	165.030	1.295	50	40	ADGB	
N[C@@H]1CCC[C@H]1Cl	5185341	ZRECJZKXOKWRRT-RFZPGFLSSA-N	119.595	1.105	50	40	ADGB	in-vitro
CC(=O)NC1CCC(Cl)CC1	79436783	ZEYBWGWOCVICCM-UHFFFAOYSA-N	175.659	1.673	50	40	ADGB	
O=P(CCl)(N1CC1)N1CC1	1683003	LQPZZOXUYVOCLW-UHFFFAOYSA-N	180.575	1.007	50	40	ADGB	
CC(C)(F)[C@H](Br)C(=O)O	2032438	ZCKLBZQBSTXFHQ-GSVOUGTGSA-N	199.019	1.583	50	40	ADGB	in-vitro
C[S@](=O)/C=C\CCN=C=S	31483404	QKGJFQMGPDVOQE-TZGMSPROSA-N	175.278	1.372	50	40	ADGB	
CCOC(=O)[C@@H](Cl)C(C)(F)F	39342118	VSTVDNSUGRBIKT-SCSAIBSYSA-N	186.585	1.812	50	40	ADGB	
CCCn1cc(CCl)nn1	52225964	MULSIPMWDLSEEI-UHFFFAOYSA-N	159.620	1.427	50	40	ADGB	
N#C[C@H](O)C1=CCCCC1	100105896	PHNZYJIJCBMXSX-QMMMGPOBSA-N	137.182	1.371	50	40	ADGB	
CCOC(=O)/C(C#N)=C(\O)CC	100542261	IBHKGLOJOOFRPB-SREVYHEPSA-N	169.180	1.295	50	40	ADGB	
[C-]#[N+]C1CCC1	100553472	VNYCNUUHLFKQGU-UHFFFAOYSA-N	81.118	1.458	50	40	ADGB	
O[C@@H]1CCCCN1CCCCCl	199544937	PGTGNDDVHYKWPT-SECBINFHSA-N	191.702	1.810	50	40	ADGB	
OC12CC(CBr)(C1)C2	606303254	UDYPJTPDZBTEQK-UHFFFAOYSA-N	177.041	1.296	50	40	ADGB	
CCOC(=O)C(=O)CCCCCl	2245469	JGNDQZHNIWDWBR-UHFFFAOYSA-N	192.642	1.528	50	40	ADGB	
C[C@](O)(CCl)CBr	3132542	FMFMHARQNAZPBB-SCSAIBSYSA-N	187.464	1.371	50	40	ADGB	
CC[C@@H](Cl)C#N	5924267	WTDNWEITCUMXGW-SCSAIBSYSA-N	103.552	1.527	50	40	ADGB	in-vitro
O=C(O)C[C@@H]1CCSS1	21987047	PZSFYPPTZQNPQZ-BYPYZUCNSA-N	164.251	1.615	50	40	ADGB	
N#C[C@H]1OCCC[C@H]1Br	95093152	NXFVONYWTJVWRZ-PHDIDXHHSA-N	190.040	1.452	50	40	ADGB	
CCOC(=O)N/N=C\c1ccc[nH]1	103739771	RQTSHPQKDCNOOE-POHAHGRESA-N	181.195	1.095	50	40	ADGB	
CC(C)=CC#N	1756010	AUGKLUNRHYPDAM-UHFFFAOYSA-N	81.118	1.476	50	40	ADGB	
Cc1nn(C)c(C)c1C=C(C#N)C#N	2800146	HQUMJXCBOBNRLZ-UHFFFAOYSA-N	186.218	1.468	50	40	ADGB	
C/C(CCCC(C)C)=N/NC(N)=O	13404472	WMGFIULPPGOFAM-FLIBITNWSA-N	185.271	1.857	50	40	ADGB	
Cn1cccc1/C=C(\C#N)C(=O)O	20299078	CUVNHAUJSCDJHO-FNORWQNLSA-N	176.175	1.017	50	40	ADGB	
O=C1N[C@@H](c2cccs2)C(=O)O1	238669844	MNHDQIFZRXBBJW-YFKPBYRVSA-N	183.188	1.056	50	40	ADGB	
C=C[C@@H](C)C/C(CC)=N\NC(N)=O	16929794	KFZCMIYZANJEKG-SSWSSYNGSA-N	183.255	1.633	50	40	ADGB	
CCCCOC(=O)[C@@H](C)Cl	2572901	KATNUXHENWPMQJ-ZCFIWIBFSA-N	164.632	1.957	50	40	ADGB	in-vitro
NCc1ccccc1CCl	34204147	CHRHYDYCZOGRKS-UHFFFAOYSA-N	155.628	1.884	50	40	ADGB	
F[C@@H]1[C@H](Cl)CC1(F)F	71621220	ZBVGHORAZDEGTE-PWNYCUMCSA-N	144.523	1.971	50	40	ADGB	
CN1CCC[C@@H]1CCBr	82163892	HEIUQVCWUAMJAG-SSDOTTSWSA-N	192.100	1.866	50	40	ADGB	in-vitro
C[C@H](N=C=O)C(=O)OC(C)(C)C	2524696	IQFKFEXZGHIDLM-LURJTMIESA-N	171.196	1.052	50	40	ADGB	
CC1=C(C)CN2CC(C#N)=C(N)[C@H]2C1	31771642	MPYACSOHPDIKMN-SNVBAGLBSA-N	189.262	1.147	50	40	ADGB	
COC(F)(F)C(F)(F)C(=O)Cl	39311180	IDRUGSIXIHHNAT-UHFFFAOYSA-N	194.511	1.626	50	40	ADGB	
O[C@H]1CCCCN1CCCCCl	199544952	PGTGNDDVHYKWPT-VIFPVBQESA-N	191.702	1.810	50	40	ADGB	
CC(=O)N/N=C/c1sccc1C	5669718	RXWCKCLCTLBQPM-WEVVVXLNSA-N	182.248	1.527	50	40	ADGB	
N=C1NC[C@H](Br)CS1	8614815	XTZGRSXNBZGQBF-VKHMYHEASA-N	195.085	1.021	50	40	ADGB	
[C-]#[N+]CCCOC(C)C	95713382	ZBVOUDVXZGFFDF-UHFFFAOYSA-N	127.187	1.721	50	40	ADGB	
CC1(C)OC[C@@H]1Br	141276777	HVODTNUIUQZZLG-BYPYZUCNSA-N	165.030	1.559	50	40	ADGB	
C[C@@]1(C2CC2)OC[C@@H](CCl)O1	1689249	UGAQJABCGAMKCV-HTQZYQBOSA-N	176.643	1.767	50	40	ADGB	
O=C(Cl)c1cccc(O)c1O	13481417	PRPHBHAREGILHM-UHFFFAOYSA-N	172.567	1.477	50	40	ADGB	
CN(C)C(=O)N(N)c1ccccc1	34070821	ZHYCGIVSCOHRJD-UHFFFAOYSA-N	179.223	1.048	50	40	ADGB	
CC(C)(C)[S@](=O)NCCCl	238111091	CEYQJSNCWIIRKV-JTQLQIEISA-N	183.704	1.277	50	40	ADGB	
C[C@@H](F)COC(=O)Cl	1083809801	KJHPYTWRJKVGOX-GSVOUGTGSA-N	140.541	1.720	50	40	ADGB	
CCOC(=O)NNC1=NCCCCC1	40163979	OGDPTPTUPPCJDI-UHFFFAOYSA-N	199.254	1.210	50	40	ADGB	
COC(=O)[C@H](Cl)[C@H](C)Cl	100948280	KJZMAXQPXRBYDC-IUYQGCFVSA-N	171.023	1.394	50	40	ADGB	
S=C=NCC[C@H]1CCCO1	44510360	JXEMDVHDIKBRGI-SSDOTTSWSA-N	157.238	1.658	50	40	ADGB	in-vitro
Cl[C@@H]1C2C[C@@H]3C1[C@H]3C2	103932696	BUZGNAVALTYIOX-FSUQTPNVSA-N	128.602	1.880	50	40	ADGB	
CC1(C)[C@]2(C(=O)NN)CC[C@]1(C)C2	217601789	RVHSAANFNOZVJZ-NXEZZACHSA-N	182.267	1.193	50	40	ADGB	
CCOC=C(C=O)CC	1857533461	GBMZQRPFWXTRNJ-UHFFFAOYSA-N	128.171	1.516	50	40	ADGB	
O=C1C[C@@H]2CC[C@@H]1[C@H]2Cl	104145637	YLRMBQJKJLCKDO-VPLCAKHXSA-N	144.601	1.593	50	40	ADGB	
CC(=O)O[C@H](C)[C@@H](C)Br	1726436	UAENTLSAGQVMDD-RFZPGFLSSA-N	195.056	1.721	50	40	ADGB	
CC(=O)N(CCc1ccccc1)N=O	4962860	FRVGOKGYFLWLGX-UHFFFAOYSA-N	192.218	1.759	50	40	ADGB	
CO[C@@H](C)Cl	6036894	QWELSYQNDFTISP-VKHMYHEASA-N	94.541	1.218	50	40	ADGB	
O=C(NCCCCl)C1CCCC1	20496170	IOMKVYIOXBVQCV-UHFFFAOYSA-N	189.686	1.922	50	40	ADGB	in-vitro
S=C=NCC[C@@H]1CCCO1	44510361	JXEMDVHDIKBRGI-ZETCQYMHSA-N	157.238	1.658	50	40	ADGB	in-vitro
CCCOCCBr	4283933	BQYZDMNAARQHKR-UHFFFAOYSA-N	167.046	1.808	50	40	ADGB	
C[S@](=O)CCCCCN=C=S	15657704	IUUQPVQTAUKPPB-LLVKDONJSA-N	191.321	1.638	50	40	ADGB	
C[C@@H]1OCC[C@@H]1C(=O)CCl	87224395	OBHJFJNRLRRQRC-WDSKDSINSA-N	162.616	1.219	50	40	ADGB	
O=C1CCN(CCCCl)CC1	196163992	OYWBSRORVKCTJB-UHFFFAOYSA-N	175.659	1.280	50	40	ADGB	
O=C1O[C@@H]2[C@H](Cl)[C@@H]3C[C@@H]1[C@H]2C3	4974527	UIRGCERYHLFSKK-CJZRUXIPSA-N	172.611	1.175	50	40	ADGB	
FCCCl	81914968	VEZJSKSPVQQGIS-UHFFFAOYSA-N	82.505	1.195	50	40	ADGB	
CC(C)[C@@H](C)NC(=O)CCl	3337392	BTRHQNSPKWWXQS-ZCFIWIBFSA-N	163.648	1.386	50	40	ADGB	
C=C(C#N)[C@@H](O)c1ccncc1	12480490	QRCHXUGMUUWFOK-SECBINFHSA-N	160.176	1.195	50	40	ADGB	
O=C=NC(=O)c1cccc(Cl)c1	19408031	GAHTZYDJWBKMEJ-UHFFFAOYSA-N	181.578	1.816	50	40	ADGB	
COC(=O)N/N=C/c1ccc(C)s1	491895	LDOPXAOKVYQTFL-WEVVVXLNSA-N	198.247	1.746	50	40	ADGB	
CCn1ccc(=NC=C(C#N)C#N)cc1	2214622	HELGUEDAQPHSBV-UHFFFAOYSA-N	198.229	1.340	50	40	ADGB	
C[C@]12NC(=O)S[C@H]1CC=C(C#N)O2	4267623	KNCPARIVSMFBIK-POYBYMJQSA-N	196.231	1.355	50	40	ADGB	
CCCOc1ccccc1C(=O)NN	7262825	ZPDRCLMKIDAUSA-UHFFFAOYSA-N	194.234	1.079	50	40	ADGB	in-vitro
CC1=C(N=C=O)SCCO1	32005304	BGNUJDBOOHMBGL-UHFFFAOYSA-N	157.194	1.275	50	40	ADGB	
COc1ccc2c(c1)[C@@H](Cl)C(=O)O2	39284653	CLHUTRITTLLDMP-MRVPVSSYSA-N	198.605	1.894	50	40	ADGB	
S=C=NC[C@H]1CCCCO1	42821833	PCNTUVQTXYISAZ-SSDOTTSWSA-N	157.238	1.658	50	40	ADGB	in-vitro
N#C[C@H](O)c1cc(F)c(F)c(F)c1	100911802	IYQZAVUOJTUOHY-ZETCQYMHSA-N	187.120	1.661	50	40	ADGB	
O=C1CC(c2ccccn2)CC(=O)O1	104574780	HXXFVFCZEKBHJA-UHFFFAOYSA-N	191.186	1.029	50	40	ADGB	
N#C/C(=C\c1ccncc1)C(N)=S	135329	VAMRTIUIRNYCNY-VMPITWQZSA-N	189.243	1.275	50	40	ADGB	
CC(C)(C)NC=C(C#N)C#N	17061902	YWJYGQPPLYTANL-UHFFFAOYSA-N	149.197	1.306	50	40	ADGB	
[C-]#[N+]CC(C)(C)C	95698166	XQBCCNOZAODMHL-UHFFFAOYSA-N	97.161	1.952	50	40	ADGB	
CC1(C)CC2=C(C1)C(=O)OC2=O	101049544	AJRGXDDGNUQFED-UHFFFAOYSA-N	166.176	1.186	50	40	ADGB	
O=CN/N=C/c1ccccc1Cl	1710922	FVPHAIQPSYMHFH-BJMVGYQFSA-N	182.610	1.420	50	40	ADGB	
C[C@@H](O)CCCCl	2384234	FLSMMDCDBMBKCE-RXMQYKEDSA-N	122.595	1.386	50	40	ADGB	in-vitro
N#C/C(=C\c1ccc[nH]1)C(=O)O	17014243	RVTZJVIKNDCLAC-GQCTYLIASA-N	162.148	1.006	50	40	ADGB	
O=Cc1ccnc(CCl)n1	91362260	QSNPGEXYAWLFFL-UHFFFAOYSA-N	156.572	1.028	50	40	ADGB	
C/C(=C(\C#N)C(N)=O)c1ccccc1	174219	BCUZMFYXVADHLQ-NTMALXAHSA-N	186.214	1.469	50	40	ADGB	
CSc1ccc(/C=N/NC=O)cc1	4933175	GREPTOCWCDBFMC-UXBLZVDNSA-N	194.259	1.488	50	40	ADGB	
O=C1CC2(CCCCCC2)C(=O)O1	100494186	HGWGHPIQAKFEQG-UHFFFAOYSA-N	182.219	1.801	50	40	ADGB	in-vitro
CC(=O)[C@@H](Cl)C(=O)C1CC1	100041014	NUMZQGFCEWHHCX-ZCFIWIBFSA-N	160.600	1.162	50	40	ADGB	
N#C/C=C(/O)C(F)F	101372139	AMWVZAAZXXPFAK-HNQUOIGGSA-N	119.070	1.217	50	40	ADGB	
CCCCCCNC(=O)CCl	1672986	GRCXMYHIISDRMO-UHFFFAOYSA-N	177.675	1.922	50	40	ADGB	in-vitro
CC[C@@H](C)C/C(C)=N/NC(N)=O	5082803	PFHXAAMUZKXCPD-RSCIBMLMSA-N	171.244	1.467	50	40	ADGB	
Cc1c(Cl)cccc1NC(=O)NN	34977761	YNWIHXDQXMQXBZ-UHFFFAOYSA-N	199.641	1.644	50	40	ADGB	
N#CCCOCCBr	60216761	MJJXOQQNCSWXCR-UHFFFAOYSA-N	178.029	1.312	50	40	ADGB	
COC[C@H](C)CCl	70024311	VUCHWIWJCNBSQS-RXMQYKEDSA-N	122.595	1.508	50	40	ADGB	
O[C@@H](CCl)c1nc2ccccc2[nH]1	91980	JIPNJBGVSHUMOO-QMMMGPOBSA-N	196.637	1.835	50	40	ADGB	in-vitro
O=C=N[C@H]1C[C@@H]1c1ccccc1	1639571	DYUXVJAFBUZREW-ZJUUUORDSA-N	159.188	1.878	50	40	ADGB	in-vitro
O=C(Cl)c1ccc[nH]1	1683282	SFGNNBCWQOIVAZ-UHFFFAOYSA-N	129.546	1.394	50	40	ADGB	
COC(=O)Oc1ccc([N+](=O)[O-])cc1	5700935	BKNCSPZEGXUNTP-UHFFFAOYSA-N	197.146	1.740	50	40	ADGB	
O=C1CCC(C(=O)Cl)CC1	16124708	AASVHVOZIALMIH-UHFFFAOYSA-N	160.600	1.511	50	40	ADGB	
Cc1nn(CC(=O)Cl)c(C)c1C	34927122	VWSMBZUYLSMHPB-UHFFFAOYSA-N	186.642	1.574	50	40	ADGB	
Cc1cc2nc(CCl)cc(=O)n2o1	41077909	XGEDQSJMCVUJNX-UHFFFAOYSA-N	198.609	1.335	50	40	ADGB	
C[C@@H](Cl)[C@@H](Cl)C#N	100898673	MTDNUACQNXDFAZ-DMTCNVIQSA-N	137.997	1.745	50	40	ADGB	
C=C(F)CBr	85400115	VUMRYHRCTVLGCK-UHFFFAOYSA-N	138.967	1.865	50	40	ADGB	in-vitro
O=C=Nc1ccc(F)nc1	95763569	FPRZICMHRKVGLH-UHFFFAOYSA-N	138.101	1.188	50	40	ADGB	
C/C=C/C(=O)OCCCl	104728100	SFUFKOOLYBPIOG-NSCUHMNNSA-N	148.589	1.345	50	40	ADGB	
CC(F)(F)OCCCl	1083808036	WINIRHZWLBWWHE-UHFFFAOYSA-N	144.548	1.855	50	40	ADGB	
N#C[C@@H](C(=O)CCl)c1ccccn1	92007	JKGVSVYGKBHLNB-SSDOTTSWSA-N	194.621	1.497	50	40	ADGB	
C[C@@H](Cl)COCCCl	5532420	AIOGEBYNUSLMPF-RXMQYKEDSA-N	157.040	1.869	50	40	ADGB	
COc1ccc(/C=N\NC(=O)O)cc1	31628751	PBUFFVDXVPSIOA-POHAHGRESA-N	194.190	1.297	50	40	ADGB	in-vitro
Cc1cccc(NC(=O)NN)c1C	36948216	SNKYODYRFJJADF-UHFFFAOYSA-N	179.223	1.299	50	40	ADGB	
O=C(Cl)c1ccc(F)cn1	39056067	IFBZBMDHYAUEJV-UHFFFAOYSA-N	159.547	1.600	50	40	ADGB	
COC(=O)[C@@H](Cl)C1CC1	50978188	HHJQXFNQWRDALU-YFKPBYRVSA-N	148.589	1.177	50	40	ADGB	in-vitro
COC(=O)c1[nH]c(C)cc1N=C=S	57352374	PRKDJQGHEQKTOO-UHFFFAOYSA-N	196.231	1.844	50	40	ADGB	
Cc1cnc(CCl)cc1N	306696829	YDHYHYVSSKCADR-UHFFFAOYSA-N	156.616	1.711	50	40	ADGB	
C[C@@](Cl)(CO)CCl	1562425	UTGILJSWZOJNBH-BYPYZUCNSA-N	143.013	1.215	50	40	ADGB	
O=C(Cl)Cc1ccco1	1841059	GUSVHTGHWCRLNP-UHFFFAOYSA-N	144.557	1.588	50	40	ADGB	
N#CC1=CNc2ccccc2N=C1N	5939687	QJZIADSHTCWDAT-UHFFFAOYSA-N	184.202	1.508	50	40	ADGB	
OC1CCN(CCCCCl)CC1	43646622	VALGQQSWIAFHQL-UHFFFAOYSA-N	191.702	1.462	50	40	ADGB	
O=c1c2ccccc2ncn1CCl	336113	RXIWZRBBBSBWBG-UHFFFAOYSA-N	194.621	1.593	50	40	ADGB	in-vitro
C[C@H](Cl)C(=O)Nc1ccc(O)cc1	35433075	AZQBYBZSCWQQMR-LURJTMIESA-N	199.637	1.958	50	40	ADGB	
COc1ccc(/C(N)=C(/C)C#N)cc1	71602681	KDVPKCGRSDZCKH-DHZHZOJOSA-N	188.230	1.908	50	40	ADGB	
[C-]#[N+][C@H]1CCN(C(=O)OC(C)(C)C)C1	100616894	CCOTXXVUCIOSMC-QMMMGPOBSA-N	196.250	1.915	50	40	ADGB	
O[C@@H]1CCCC[C@H]1CCl	1662487	UTAROSANKCOAPY-NKWVEPMBSA-N	148.633	1.776	50	40	ADGB	
CCC(=O)NN(C)c1ccccc1	4723155	NHZSLPPKFGOQCU-UHFFFAOYSA-N	178.235	1.564	50	40	ADGB	
N#C/C(=C\[C@H]1CC=CCC1)C(N)=O	5610724	RQQOVNANKCMMTB-CYXIBPNKSA-N	176.219	1.278	50	40	ADGB	
O=C(Cl)c1cn2occc2n1	16124728	JSAYQUBKKPDMGS-UHFFFAOYSA-N	170.555	1.306	50	40	ADGB	
O=C(CCl)NOCc1ccccc1	32626732	BJPIRSVFEAVPJY-UHFFFAOYSA-N	199.637	1.473	50	40	ADGB	
[C-]#[N+]CC(C)C	59134442	SSWVVEYZXQCZNK-UHFFFAOYSA-N	83.134	1.562	50	40	ADGB	
CC1=C(C)[C@@H]2C(=O)OC(=O)[C@@H]2CC1	100494241	PDQQMXWVVOPGQR-SFYZADRCSA-N	180.203	1.432	50	40	ADGB	
C[C@@H]1CCC[C@H]2C(=O)OC(=O)[C@H]12	100029389	QXBYUPMEYVDXIQ-FSDSQADBSA-N	168.192	1.122	50	40	ADGB	
O=Cc1c(O)cc(O)cc1CCl	137000396	KREOUOZRUNZLKL-UHFFFAOYSA-N	186.594	1.649	50	40	ADGB	
COc1cccc(C(=O)Cl)c1N	95836256	IUPPUTURPKNIJF-UHFFFAOYSA-N	185.610	1.656	50	40	ADGB	
O[C@@H]1[C@@H](Cl)[C@@H]2CC[C@@H]1C2	100307013	QMEJABBJPKHUJS-JWXFUTCRSA-N	146.617	1.385	50	40	ADGB	
CC1=NC(C#N)=C(C#N)N=C(C)C1	1384386	MAFHEXKPIODQPC-UHFFFAOYSA-N	172.191	1.571	50	40	ADGB	
C=C(C#N)[C@H](O)c1ccccn1	12480463	YRKFAVUBNBGXGF-VIFPVBQESA-N	160.176	1.195	50	40	ADGB	
O=C1CCC[C@H](Br)C1	71791199	AEEYKBDOSUULQA-YFKPBYRVSA-N	177.041	1.893	50	40	ADGB	
C[C@@H](Cl)[C@H](Cl)C#N	2244031	MTDNUACQNXDFAZ-QWWZWVQMSA-N	137.997	1.745	50	40	ADGB	
Cc1nc(C(=O)Cl)cs1	12370153	KHORPZFSYQUYDV-UHFFFAOYSA-N	161.613	1.831	50	40	ADGB	in-vitro
O=C(N=C=S)C1CC1	22221927	BGNLTOFAQVNXMQ-UHFFFAOYSA-N	127.168	1.026	50	40	ADGB	
O=C(CCl)c1ccoc1	39054726	YJFXXLDGEROFDM-UHFFFAOYSA-N	144.557	1.701	50	40	ADGB	in-vitro
O=C(O)CNC1CCC(Cl)CC1	79390334	NPYNWWPDPBLKIL-UHFFFAOYSA-N	191.658	1.211	50	40	ADGB	
CO[C@H]1OC(C#N)=CC[C@@H]1C	4267496	GWKXXFCTEUGKGX-XPUUQOCRSA-N	153.181	1.423	50	40	ADGB	
[C-]#[N+]CCC[Si](OC)(OC)OC	196903058	BIGOJJYDFLNSGB-UHFFFAOYSA-N	189.287	1.174	50	40	ADGB	
CCN(CC)C[C@H](C)Cl	5848389	QOHJWGXVMZSTAZ-ZETCQYMHSA-N	149.665	1.956	50	40	ADGB	
N#C[C@@H](O)c1ccccc1[N+](=O)[O-]	8383156	YIBWLYSNBNNELO-MRVPVSSYSA-N	178.147	1.152	50	40	ADGB	
CC/C=C/C=C\C=O	20231657	SATICYYAWWYRAM-ICWBMWKASA-N	110.156	1.708	50	40	ADGB	
O=C(CCl)c1ccccn1	39054751	NFBWZBZROWRCPY-UHFFFAOYSA-N	155.584	1.503	50	40	ADGB	in-vitro
Cc1cccc(C(=O)NN)c1Cl	2580661	OIMUYOSYWNDADC-UHFFFAOYSA-N	184.626	1.252	50	40	ADGB	
O=C(COc1ccccc1)N=C=S	37116138	BTZJHQFLCLJNKX-UHFFFAOYSA-N	193.227	1.695	50	40	ADGB	
O[C@H]1C=C[C@H]2[C@H]1[C@@H]1C[C@@H]2C[C@@H]1Cl	104107300	QODIEYQPLONVQY-AIGBEWNKSA-N	184.666	1.797	50	40	ADGB	
CCn1cnc(C)c1CCl	114720841	VAECRWRSPHEMEO-UHFFFAOYSA-N	158.632	1.950	50	40	ADGB	
COC(=O)Cc1cccc(CCl)n1	1083806350	LIIMAXZHHUUZDP-UHFFFAOYSA-N	199.637	1.536	50	40	ADGB	
CC(C)COC(=O)CCl	1597258	QSGCJQBBHYWZHS-UHFFFAOYSA-N	150.605	1.424	50	40	ADGB	
Cc1ccc(NC(=O)NN)cc1C	36948143	KBSWOFBCRIRLAU-UHFFFAOYSA-N	179.223	1.299	50	40	ADGB	
C[C@H]1CN(C(=O)Cl)C[C@H](C)O1	62466330	ROBIABICEDEGND-WDSKDSINSA-N	177.631	1.454	50	40	ADGB	
N#C/C(=C/O)c1ccccn1	100026002	DJXXYBUDHVHIPF-SREVYHEPSA-N	146.149	1.504	50	40	ADGB	
CC1(C)OC[C@H]1Br	141276972	HVODTNUIUQZZLG-SCSAIBSYSA-N	165.030	1.559	50	40	ADGB	
CC(C)CNC(=O)CBr	1689454	CYAVQYCNDWTSGQ-UHFFFAOYSA-N	194.072	1.154	50	40	ADGB	in-vitro
CCC[C@@H](C)NC(=O)CCl	3267888	HPHVAPYQLXDAKA-ZCFIWIBFSA-N	163.648	1.530	50	40	ADGB	
NC(=O)N/N=C\C=C1CCCCC1	17161753	NFKDQRDXRGHSLX-XFFZJAGNSA-N	181.239	1.531	50	40	ADGB	
ClCC1=CCCCO1	217481948	BTWYYTMEDSMKTR-UHFFFAOYSA-N	132.590	1.920	50	40	ADGB	
CC(C)=NNC(=O)c1cccc(O)c1	381271	PXMSOCUBZORDGS-UHFFFAOYSA-N	192.218	1.518	50	40	ADGB	
CC[C@@H](C)NN(C(N)=O)[C@H](C)CC	1571308	XDSTVECCCKTFEX-HTQZYQBOSA-N	187.287	1.469	50	40	ADGB	
N#C[C@@H](Cl)Br	5178348	BMWPPNAUMLRKML-UWTATZPHSA-N	154.394	1.470	50	40	ADGB	in-vitro
CCCn1cc(C(=O)Cl)c(C)n1	72209622	MFPMMRCDJXBKEA-UHFFFAOYSA-N	186.642	1.981	50	40	ADGB	
C[C@H](Cl)C(=O)N[C@H]1CC=CCC1	84066838	XVGQMGGQXUCRJK-YUMQZZPRSA-N	187.670	1.839	50	40	ADGB	
CC(C)[C@@]1(C)CC(=O)OC1=O	100563044	CRWBPFAFNCRLIS-MRVPVSSYSA-N	156.181	1.122	50	40	ADGB	in-vitro
ClCc1ccc[nH]1	88189671	VPEGMKDOJGRBHW-UHFFFAOYSA-N	115.563	1.754	50	40	ADGB	
N#CC=C1CCSCC1	157076034	YDBPVFFEGCHFIR-UHFFFAOYSA-N	139.223	1.963	50	40	ADGB	
N#Cc1ccc[n+](CCCl)c1	1691471	YQMIMDZEPHQXMR-UHFFFAOYSA-N	167.619	1.085	50	40	ADGB	
COC(=O)/C=C(\CCl)N=[N+]=[N-]	5760460	IYYNPAVUJQIXCB-DUXPYHPUSA-N	175.575	1.592	50	40	ADGB	
CCOc1n[nH]c(C)c1CCCl	5980175	FWLFNGQQZRVREI-UHFFFAOYSA-N	188.658	1.898	50	40	ADGB	
O=C(F)[C@](F)(Cl)C(F)(F)F	16159147	UGXRFLXVVYNTTQ-UWTATZPHSA-N	182.475	1.949	50	40	ADGB	
O=C(CBr)C(F)F	39128363	MAZRLHAJUPFISK-UHFFFAOYSA-N	172.956	1.216	50	40	ADGB	
CO[C@H]1C[C@H](Br)C1	238857092	YBVXRWXSBZVVRL-URHBZAFASA-N	165.030	1.559	50	40	ADGB	in-vitro
O=C(CCl)Oc1ccccc1	161080	AGUWUIVKDXDKBT-UHFFFAOYSA-N	170.595	1.831	50	40	ADGB	
N#C/C(=C/c1ccc(O)cc1)C(=O)O	3871479	AFVLVVWMAFSXCK-YVMONPNESA-N	189.170	1.384	50	40	ADGB	
N#C/C=C/N1CCCCC1	34408025	YBEXULNLNKARDI-XBXARRHUSA-N	136.198	1.510	50	40	ADGB	
N#CC(C#N)=C1Cc2ccccc2N1	503799	AIYCBBAJTLQUSE-UHFFFAOYSA-N	181.198	1.956	50	40	ADGB	
O=C/C=C\c1ccccc1	13523661	KJPRLNWUNMBNBZ-DAXSKMNVSA-N	132.162	1.899	50	40	ADGB	endogenous,in-man
CC(=O)N1CCC[C@H](CCl)C1	19783230	GOEYLNUZBUKEDI-MRVPVSSYSA-N	175.659	1.484	50	40	ADGB	
C[C@@H](Cl)[C@@H]1CO1	34380545	MOBNLCPBAMKACS-DMTCNVIQSA-N	106.552	1.013	50	40	ADGB	
O=C(Cl)c1cc(C(=O)Cl)[nH]n1	100289921	WMMMGSYFLSOOIK-UHFFFAOYSA-N	192.989	1.168	50	40	ADGB	
[C-]#[N+]Cc1ccnc(C)c1	106563027	ZJLAKGXCSGDVOZ-UHFFFAOYSA-N	132.166	1.809	50	40	ADGB	
O=C1N[C@H](c2ccsc2)C(=O)O1	238586740	FGZGYLAISBQXBP-RXMQYKEDSA-N	183.188	1.056	50	40	ADGB	
N#C[C@H](O)c1cc(F)ccc1F	59261857	TYDCXXJFXNZRRL-QMMMGPOBSA-N	169.130	1.522	50	40	ADGB	in-vitro
COC(=O)c1ncccc1CCl	95761808	WXAAAIBGUPJZCO-UHFFFAOYSA-N	185.610	1.607	50	40	ADGB	
CC1=NO[C@H](CBr)C1	96529929	XDOIJSYGUFRXPS-YFKPBYRVSA-N	178.029	1.546	50	40	ADGB	
COC(=N)CCCl	100007116	XZQHWPYBBMHFPE-UHFFFAOYSA-N	121.567	1.239	50	40	ADGB	in-vitro
CC(C)OC(=O)OCCCl	104685801	CJHNKKRUNUMBJX-UHFFFAOYSA-N	166.604	1.787	50	40	ADGB	
CO[C@@H](C)CCOC(=O)Cl	2525141	NMDUDAGABXHCGU-YFKPBYRVSA-N	166.604	1.787	50	40	ADGB	
CSc1nnc(CCl)s1	38342042	YTPURTLYIXRGNP-UHFFFAOYSA-N	180.685	1.999	50	40	ADGB	in-vitro
Cn1cncc1CBr	78675588	NFGJARKGNGBCDK-UHFFFAOYSA-N	175.029	1.315	50	40	ADGB	
CC1(C)C(=O)OC(=O)C1(C)C	104065222	KYZIXHLDWJBHDI-UHFFFAOYSA-N	156.181	1.122	50	40	ADGB	in-vitro
CSC1=C(C#N)[C@H](C)CC(=O)N1	8996131	HEJNPQQYSRAXEJ-RXMQYKEDSA-N	182.248	1.241	50	40	ADGB	
O[C@H]1[C@@H]2CC[C@H](C2)[C@H]1Cl	100017659	QMEJABBJPKHUJS-GBNDHIKLSA-N	146.617	1.385	50	40	ADGB	
N#C/C(=C/c1ccccc1)C(=O)O	84159	CDUQMGQIHYISOP-TWGQIWQCSA-N	173.171	1.678	50	40	ADGB	
COc1ccc(CCl)c(OC)n1	104512632	BIFVRQZFKXPQCB-UHFFFAOYSA-N	187.626	1.838	50	40	ADGB	
C/C=C(\C#N)C(=O)OCC	33843111	WIUDWAAJQVNSOH-ZZXKWVIFSA-N	139.154	1.019	50	40	ADGB	
CC(=O)N1CC[C@H](Br)C1	79436786	PWZFFFSSNKQIFL-LURJTMIESA-N	192.056	1.002	50	40	ADGB	
C/C(N)=C(\C#N)C(=O)c1ccccc1	104228484	HYHSBMLUVDQNKX-NTMALXAHSA-N	186.214	1.626	50	40	ADGB	
O=C1OCC[C@@H]1CCCl	104734047	YAYLJLGLWBUTSX-YFKPBYRVSA-N	148.589	1.178	50	40	ADGB	
OC[C@H]1C[C@H]1CBr	143197896	ZTXWTKFVFNCRBN-CRCLSJGQSA-N	165.030	1.010	50	40	ADGB	
ClCc1cnoc1	95889623	HFVWUKGIHULGLY-UHFFFAOYSA-N	117.535	1.413	50	40	ADGB	
CC[C@H](C)n1cccc1C(=O)NN	223720066	VCEATWIJIBDPQR-ZETCQYMHSA-N	181.239	1.063	50	40	ADGB	
N#CSc1ccc(O)cc1	334839	FMRRFPFZGPDDLZ-UHFFFAOYSA-N	151.190	1.965	50	40	ADGB	endogenous,in-man
FC1(F)OCCO[C@@H]1Cl	68591149	DBYJQENMXHZBCD-VKHMYHEASA-N	158.531	1.191	50	40	ADGB	
CC(/C=C/C=O)=C\N(C)C	145299777	UOROANBSQFDHRP-AOSYACOCSA-N	139.198	1.207	50	40	ADGB	
CCCCN(CCCC)NC(C)=O	1693872	AVFMUMFRVQJUAW-UHFFFAOYSA-N	186.299	1.940	50	40	ADGB	
CC[C@@H]1OC[C@H]([C@H](Cl)CCl)O1	4747873	JXORXCHTDGPZDQ-FSDSQADBSA-N	199.077	1.984	50	40	ADGB	
C[C@@H]1CCC[C@@H](NC(=O)CCl)C1	37251019	VXTGZGLCTIOPQI-HTQZYQBOSA-N	189.686	1.920	50	40	ADGB	
O=C(Cl)c1ccc(O)c(F)c1	95704871	ZSIFZEDSVXGFHP-UHFFFAOYSA-N	174.558	1.910	50	40	ADGB	
N#CS/C=C/SC#N	95870346	MNCUCCJMXIWMJJ-OWOJBTEDSA-N	142.208	1.886	50	40	ADGB	
NN[C@H]1CCCCC[C@@H]1Cl	104563340	GUUFQKHEYOYSDK-BQBZGAKWSA-N	162.664	1.390	50	40	ADGB	
Cc1cc(NC(=O)[C@@H](C)Cl)no1	2647820	AMPCKEHGPBNMAD-RXMQYKEDSA-N	188.614	1.549	50	40	ADGB	
C[C@@H](Br)C(C)(C)O	32212154	YGHWXEJVGBPVSX-SCSAIBSYSA-N	167.046	1.541	50	40	ADGB	
CC(=O)O[C@H]1[C@H]2CC[C@@H]1[C@H](Cl)C2	39277318	FLVGIVYKWBKLOD-KDXUFGMBSA-N	188.654	1.955	50	40	ADGB	
NC(=O)[C@@H](Cl)c1ccc(F)cc1	50979128	WVRLEXFAKGYCBE-ZETCQYMHSA-N	187.601	1.591	50	40	ADGB	in-vitro
O=C1CC(C(F)(F)F)CC(=O)O1	59289381	PTGCUXZHDCRLEE-UHFFFAOYSA-N	182.097	1.029	50	40	ADGB	
C[C@H](F)COCCCl	1083806977	IHMMKKZXCSECMS-YFKPBYRVSA-N	140.585	1.600	50	40	ADGB	
CC1(C)CC(C)(C)C1=NNC(N)=O	1642116	XGTRULUXCIJMHX-UHFFFAOYSA-N	183.255	1.467	50	40	ADGB	
O=C=N[C@H]1C[C@H]1c1ccccc1	4522566	DYUXVJAFBUZREW-UWVGGRQHSA-N	159.188	1.878	50	40	ADGB	in-vitro
C[C@@H]1CCCC/C1=N\NC(N)=O	12603849	ZOMWHULATAXVJE-RSCIBMLMSA-N	169.228	1.221	50	40	ADGB	
C=C[C@@H](CCl)OC	16194320	NMNKPOKRSNRFEL-YFKPBYRVSA-N	120.579	1.426	50	40	ADGB	
C/C=C\C=N/NC(=O)N/N=C/C=C/C	17311398	HPRSHVDHVRKXRU-IABRLHMUSA-N	194.238	1.409	50	40	ADGB	
Cc1ccc([C@@H](O)C#N)cc1F	100912465	WVVRWWYTEHSART-VIFPVBQESA-N	165.167	1.691	50	40	ADGB	
C[Si]1(C)COC[Si](C)(C)O1	195760909	XHFJZONMDKGSKI-UHFFFAOYSA-N	176.364	1.522	50	40	ADGB	
O=C(N/N=C/c1ccsc1)C1CC1	3232771	KPTCUWUBWOWJTE-BJMVGYQFSA-N	194.259	1.608	50	40	ADGB	
CCO[C@@H](C)c1noc(CCl)n1	68576316	SHHBEZGZBKEVFZ-YFKPBYRVSA-N	190.630	1.906	50	40	ADGB	
ClCC1(CCl)CO1	104719674	QYMBUGYOVSCZTI-UHFFFAOYSA-N	140.997	1.233	50	40	ADGB	
C[S@@](=O)/C=C\CCN=C=S	31483401	QKGJFQMGPDVOQE-ATPLWMGHSA-N	175.278	1.372	50	40	ADGB	
CC1(C)CCCC(C#N)=C1N	39048731	FHLGKVQKOGFUND-UHFFFAOYSA-N	150.225	1.933	50	40	ADGB	in-vitro
FCCn1cc(CCl)cn1	87777174	GLOVYBGOPJXRLO-UHFFFAOYSA-N	162.595	1.591	50	40	ADGB	
N#C[C@@H](O)c1ccccc1Cl	100042013	ZECLJEYAWRQVIB-MRVPVSSYSA-N	167.595	1.897	50	40	ADGB	
C[C@@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2CC1	104362735	QKZZIJHSQURDMO-RFOGZPIASA-N	192.214	1.288	50	40	ADGB	
O=C1CCN(CCCCCl)CC1	199544999	WEXZGUCAOYJTAM-UHFFFAOYSA-N	189.686	1.670	50	40	ADGB	
CCN(C(=O)OC(C)C)[N+](=O)[O-]	1668627	VKMLRWDZJHMVLJ-UHFFFAOYSA-N	176.172	1.045	50	40	ADGB	
C[C@@H](Br)[N+](=O)[O-]	4683080	AMGDESQTWHNCTP-REOHCLBHSA-N	153.963	1.004	50	40	ADGB	
CN(C)CC(C)(C)CN=C=S	19840592	CXMXFACHOSRRHN-UHFFFAOYSA-N	172.297	1.677	50	40	ADGB	in-vitro
CN(C(=O)CCl)c1cccc(O)c1	199755526	MSYILOKJSRKAOE-UHFFFAOYSA-N	199.637	1.594	50	40	ADGB	
ClC[C@@H]1CC(c2ccncc2)=NO1	217845397	UHVQWFKZZPAAAQ-QMMMGPOBSA-N	196.637	1.813	50	40	ADGB	
O=CN/N=C/c1cccc2ccccc12	1710924	RUSAJJWCUJPRKR-MDWZMJQESA-N	198.225	1.920	50	40	ADGB	
CCN(CC)C[C@@H](CCl)OC	6382406	KYLGEXCTHSYNEV-MRVPVSSYSA-N	179.691	1.582	50	40	ADGB	
CCCOCBr	34362811	MKMGUCDUYZRWRX-UHFFFAOYSA-N	153.019	1.765	50	40	ADGB	
N#C/C=C\C(=O)C(F)(F)F	256052057	LSSIWQMPUPLQTO-UPHRSURJSA-N	149.071	1.198	50	40	ADGB	
COc1ccccc1/C=N/NC(=O)O	4705975	DSUUKZXGFUPSEL-UXBLZVDNSA-N	194.190	1.297	50	40	ADGB	
Cc1cc(C(=O)Cl)ccn1	36436822	LNYYVHNIHCOWCB-UHFFFAOYSA-N	155.584	1.769	50	40	ADGB	
CCO[C@H](C)c1noc(CCl)n1	68576317	SHHBEZGZBKEVFZ-RXMQYKEDSA-N	190.630	1.906	50	40	ADGB	
Br[C@@H]1[C@H]2[C@H]1CC[C@H]1O[C@H]21	104270413	XTZBGJAGGUOKGW-OVHBTUCOSA-N	189.052	1.557	50	40	ADGB	
O=[N+]([O-])[C@H](Cl)Br	77284842	QUGLTGHXUDTPKJ-SFOWXEAESA-N	174.381	1.180	50	40	ADGB	in-vitro
ClCc1nc(-c2cccnn2)no1	96032024	VNBIDAICPXKLEY-UHFFFAOYSA-N	196.597	1.265	50	40	ADGB	
C[C@]1(CBr)CO1	140141836	KLIGCFPMFRTVFR-BYPYZUCNSA-N	151.003	1.170	50	40	ADGB	
C=C[Si](C)(C)OC	195766268	NUFVQEIPPHHQCK-UHFFFAOYSA-N	116.236	1.563	50	40	ADGB	
C/C(N)=C(/C#N)C(=O)c1ccccc1	17139104	HYHSBMLUVDQNKX-CSKARUKUSA-N	186.214	1.626	50	40	ADGB	
N#CSc1ccnc(Cl)n1	26893289	NUFAYJQDRJOZGP-UHFFFAOYSA-N	171.612	1.703	50	40	ADGB	
CC[C@H](O)[C@H](C)Br	32211201	UUHLPMGCFYDROV-WHFBIAKZSA-N	167.046	1.541	50	40	ADGB	
O=C(Cl)/C=C\C(=O)Cl	100020999	ZLYYJUJDFKGVKB-UPHRSURJSA-N	152.964	1.073	50	40	ADGB	
C/C(=N\NC(N)=O)[C@H]1C[C@@H]2CC[C@@H]1C2	104146889	XTBQFSJDSLVCBZ-USHYMZNDSA-N	195.266	1.467	50	40	ADGB	
ClCOCCCBr	107149946	UMGFNULODFNOJN-UHFFFAOYSA-N	187.464	1.984	50	40	ADGB	
CCCOC(=O)CSC#N	1591765	CVNWOVUZADASQH-UHFFFAOYSA-N	159.210	1.154	50	40	ADGB	
ClCc1nnnn1C1CCCC1	54743986	ZGQAQIIBAPRIJP-UHFFFAOYSA-N	186.646	1.527	50	40	ADGB	
FC[C@H](F)Cl	63148489	UOVSDUIHNGNMBZ-REOHCLBHSA-N	100.495	1.490	50	40	ADGB	
Nc1ccc(CCl)nc1	65731371	YIRHFXGPFBXWCV-UHFFFAOYSA-N	142.589	1.403	50	40	ADGB	
CC(=O)N1CCC(CCCl)CC1	104505370	WVESLTAEPFAGOX-UHFFFAOYSA-N	189.686	1.874	50	40	ADGB	
Cn1cc(CCCCl)cn1	57218548	XIMONARFMMNQBQ-UHFFFAOYSA-N	158.632	1.592	50	40	ADGB	in-vitro
CCCCCC/C=C\B(O)O	195759091	RBTAJLKAPFBZDQ-FPLPWBNLSA-N	156.034	1.525	50	40	ADGB	
Cn1ccc(C(=O)CCl)c1	3394906	VEQMYTRZOPIVAE-UHFFFAOYSA-N	157.600	1.447	50	40	ADGB	in-vitro
CSC(=O)N[C@@H](C)CCl	5515595	GAEVAKKOUVLOQS-BYPYZUCNSA-N	167.661	1.686	50	40	ADGB	
CO[Si](C)(C)CCCCN	195764401	YQHDQYPKFWETPO-UHFFFAOYSA-N	161.321	1.577	50	40	ADGB	
CO/C=C(/OC)O[Si](C)(C)C	195939891	JLOFQYLRDZHVRG-SREVYHEPSA-N	176.288	1.930	50	40	ADGB	
CCC(C)(C)OC(=O)CCl	1706704	KPFTZXFNGNJOQM-UHFFFAOYSA-N	164.632	1.957	50	40	ADGB	
O=C1c2ccccc2CN1CCCl	2577247	UTBIHVMCUYMDSH-UHFFFAOYSA-N	195.649	1.881	50	40	ADGB	
N#Cc1ccncc1CBr	39120781	WETPQJZGSNAKCG-UHFFFAOYSA-N	197.035	1.848	50	40	ADGB	
O=C=Nc1ccc(Br)nc1	95763570	OUGLVBORJWXDIP-UHFFFAOYSA-N	199.007	1.811	50	40	ADGB	
O=C(Cl)[C@H]1CC[C@@H]1C(=O)Cl	100350981	UKHMRFDNOROHOX-IMJSIDKUSA-N	181.018	1.543	50	40	ADGB	
BrCCC1COC1	141724126	GUQPQUZYJQVGNZ-UHFFFAOYSA-N	165.030	1.418	50	40	ADGB	
CCCCSS(C)(=O)=O	2387142	XNXYUWGNEFXGJI-UHFFFAOYSA-N	168.283	1.479	50	40	ADGB	in-vitro
N#Cc1cc(N=C=O)ccc1F	62822059	GXUMDKKEXDQAIW-UHFFFAOYSA-N	162.123	1.665	50	40	ADGB	
COC(=O)c1ccc(C)cc1N=C=O	65335473	BGBMKHKZRJRFBO-UHFFFAOYSA-N	191.186	1.749	50	40	ADGB	
CN(C)/C=C/C=C/C=C/C=O	49984571	PIKCCROVFWBDJH-OKWWDJPNSA-N	151.209	1.373	50	40	ADGB	
CCn1cc(CCl)nn1	52225559	FVRKNUXSCGIJGU-UHFFFAOYSA-N	145.593	1.037	50	40	ADGB	in-vitro
F[C@@H](Cl)CCl	95671277	NDKGUMMLYBINOC-UWTATZPHSA-N	116.950	1.760	50	40	ADGB	in-vitro
CO[Si](C)(CCC#N)OC	196861386	WKGYMMAZQLFVEB-UHFFFAOYSA-N	159.261	1.265	50	40	ADGB	
O=C1[C@H](Cl)[C@H]2C=C[C@@H](C2)[C@H]1Cl	245239186	GGEOOKDRCNLDQS-VWDOSNQTSA-N	191.057	1.976	50	40	ADGB	
COC(=O)[C@@H](CC(C)C)N=C=S	2528097	GKWLTOCCLNATHO-SSDOTTSWSA-N	187.264	1.677	50	40	ADGB	
Cc1ccc(C(=O)Cl)c(=O)[nH]1	39056385	JVXOYISQVHFOBH-UHFFFAOYSA-N	171.583	1.062	50	40	ADGB	
CO[C@H](C)c1noc(CCl)n1	72266616	KVJMSHYJABANSD-SCSAIBSYSA-N	176.603	1.516	50	40	ADGB	in-vitro
O=[N+]([O-])c1nccn1CCCl	13207468	IOMDZVBNNTVXES-UHFFFAOYSA-N	175.575	1.030	50	40	ADGB	
CC[C@H](Cl)C#N	1589228	WTDNWEITCUMXGW-BYPYZUCNSA-N	103.552	1.527	50	40	ADGB	in-vitro
O=C/C=C\c1ccc([N+](=O)[O-])o1	31485174	DXWCZMGIIFEEPU-UPHRSURJSA-N	167.120	1.400	50	40	ADGB	
CCN(CC)C(=O)CSC#N	1734869	RMOLMHPLFIVJBX-UHFFFAOYSA-N	172.253	1.069	50	40	ADGB	
CC(=O)N(CC(C)C)N=O	4934701	HQOXWKVGBLFEGV-UHFFFAOYSA-N	144.174	1.172	50	40	ADGB	
CS(=O)(=O)SC(F)(F)F	4982803	KHQMDUVWOLUPFE-UHFFFAOYSA-N	180.172	1.199	50	40	ADGB	
O=S1(=O)CCC[C@@H](CCl)C1	84348983	QQJVSMPQCSJRTE-LURJTMIESA-N	182.672	1.050	50	40	ADGB	in-vitro
C=C(CC#N)SC#N	104511292	OWIQCAPUXRVHTP-UHFFFAOYSA-N	124.168	1.628	50	40	ADGB	
C[Si](C)(C)OC[C@@H](O)CCl	205147324	NPDJQPWVRRDNTB-LURJTMIESA-N	182.723	1.438	50	40	ADGB	in-vitro
CC(C)(C)OC(=O)CSC#N	1591781	MDKSOTHDHUOCOC-UHFFFAOYSA-N	173.237	1.542	50	40	ADGB	
CCC(O)(C#N)CC	85575422	QWJRZIUNOYNJIQ-UHFFFAOYSA-N	113.160	1.061	50	40	ADGB	in-vitro
COC(=O)[C@H](Br)SC	223073535	QIZYHQCOQQDRDR-GSVOUGTGSA-N	199.069	1.243	50	40	ADGB	in-vitro
N#CC1=CCC[C@@H](N2CCCC2=O)O1	4267399	KKMWSMXLWVNUJW-JTQLQIEISA-N	192.218	1.153	50	40	ADGB	
S=C=Nc1ccncc1	23584266	KCJLDYVWDOTJKK-UHFFFAOYSA-N	136.179	1.816	50	40	ADGB	
O=CN/N=C\c1ccc2c(c1)CCC2	31719629	IEJYNVJRKHLPGD-GHXNOFRVSA-N	188.230	1.255	50	40	ADGB	
O=C1CC[C@H](CBr)C1	59200713	LJSZKWGYJBUAKF-YFKPBYRVSA-N	177.041	1.751	50	40	ADGB	
[C-]#[N+]C1CCN(C(=O)OCC)CC1	104403062	BQNABIARGPWQKO-UHFFFAOYSA-N	182.223	1.527	50	40	ADGB	
C[Si](C)O[Si](C)C	195814935	KWEKXPWNFQBJAY-UHFFFAOYSA-N	132.311	1.505	50	40	ADGB	
N#C/C(=C/c1ccsc1)C(N)=S	377592	FXVPDNOIWIWPSD-CLTKARDFSA-N	194.284	1.941	50	40	ADGB	
O=C1C2C3(CCl)C1C23CCl	1609394	PZFDKQAQTITPHU-UHFFFAOYSA-N	177.030	1.279	50	40	ADGB	
Cn1ncc2c(CCl)cc(=O)[nH]c21	20349005	WIKHSPGDIYSIMZ-UHFFFAOYSA-N	197.625	1.000	50	40	ADGB	
Cn1c(CCl)nnc1C1CC1	57217655	PLBPKAUMCDUSOR-UHFFFAOYSA-N	171.631	1.431	50	40	ADGB	in-vitro
N#C[C@@H](O)Cc1ccccc1	85910524	GOOUUOYVIYFDBL-VIFPVBQESA-N	147.177	1.114	50	40	ADGB	
CCOC(=O)/C(C)=C\C#N	144601931	YXZOQLJDKUWLSU-XQRVVYSFSA-N	139.154	1.019	50	40	ADGB	
C/C(CC1=CCCCC1)=N/NC(N)=O	5503172	CNKYXPOZXHCEMZ-WQLSENKSSA-N	195.266	1.921	50	40	ADGB	
C[C@]12C(=O)OC(=O)[C@H]1[C@H]1CC[C@H]2C1	100716210	KURYGOWCQOQZRG-CLIVKXMMSA-N	180.203	1.122	50	40	ADGB	
CC[C@@H](Cl)C(=O)Cl	5227378	KVQJVAOMYWTLEO-GSVOUGTGSA-N	140.997	1.769	50	40	ADGB	
CC/C=N\NC(=O)OCC	8579737	VEAGJQUSENXLAO-ALCCZGGFSA-N	144.174	1.128	50	40	ADGB	
IC1CCC1	112977265	DXVOSTCYXXRQEW-UHFFFAOYSA-N	182.004	1.974	50	40	ADGB	
CC[C@@H]1C=C[C@@H](B(O)O)CC1	953010219	DVUAJIGUIDVQML-HTQZYQBOSA-N	154.018	1.206	50	40	ADGB	
C[C@@H]1CCCN(C(=O)[C@@H](C)Cl)C1	3887347	IZPHVEGBLJKFCH-HTQZYQBOSA-N	189.686	1.872	50	40	ADGB	
CC[C@@H](C)/C(C)=N/NC(N)=O	5734870	DWIRBWNEVXLQMC-YIRYLMMWSA-N	157.217	1.077	50	40	ADGB	
O=C(Cl)[C@H]1C[C@@H]1F	21989321	FRCQGUPEBLSFGO-HRFVKAFMSA-N	122.526	1.110	50	40	ADGB	
C[C@@H](Br)c1cnccn1	59426614	QMMIOALOPQNWJY-RXMQYKEDSA-N	187.040	1.933	50	40	ADGB	
O=C1CC2=C(CC(O)=CC=C2)C(=O)O1	104148455	UEONFEQQNCLWJR-UHFFFAOYSA-N	192.170	1.158	50	40	ADGB	
O=C(CCCCl)NC1CC1	5896734	HBJZQNQWASIYFF-UHFFFAOYSA-N	161.632	1.284	50	40	ADGB	
C=CC[C@H]1CCCC/C1=N\NC(N)=O	16037530	UHANQJBFFFOYMT-IJTFOSHNSA-N	195.266	1.777	50	40	ADGB	
CC[C@H](O)[C@@H](C)Br	32211194	UUHLPMGCFYDROV-UHNVWZDZSA-N	167.046	1.541	50	40	ADGB	
Nc1nc(C(=O)Cl)cs1	39056175	NCXSWDFRUFTPKO-UHFFFAOYSA-N	162.601	1.104	50	40	ADGB	
O=C(CCCl)OCCCl	1597343	FLICUHJJWNKVBT-UHFFFAOYSA-N	171.023	1.397	50	40	ADGB	
C=C[C@@](C)(O)CBr	32218616	SWDKFXGQEDWIFI-RXMQYKEDSA-N	165.030	1.318	50	40	ADGB	
Cn1ccc(CBr)n1	40539541	MYHUFJLABUEBLV-UHFFFAOYSA-N	175.029	1.315	50	40	ADGB	
CC1(C)OOC(=O)C1(C)C	68571844	MXSVQRIJFXOUCK-UHFFFAOYSA-N	144.170	1.280	50	40	ADGB	
C[C@]12CCCC=C1C(=O)OC2=O	95803372	LOYDTBZMMPQJNI-VIFPVBQESA-N	166.176	1.186	50	40	ADGB	in-vitro
O=C(Cl)[C@H]1CC1(Cl)Cl	20357969	OJJYTODFFFMXNA-UWTATZPHSA-N	173.426	1.946	50	40	ADGB	
C[C@H](Cl)C(=O)NC1(C#N)CCC1	21953484	IZPUZLWTNAIMPQ-LURJTMIESA-N	186.642	1.176	50	40	ADGB	in-vitro
COc1ccc(C(=O)Cl)cn1	39056345	IFGABUQRWWPAIC-UHFFFAOYSA-N	171.583	1.469	50	40	ADGB	in-vitro
O=C(C(Cl)Cl)N1CCCCC1	1684091	QAWBNYBHBJTSMP-UHFFFAOYSA-N	196.077	1.803	50	40	ADGB	
CCCOC(=O)CCBr	1867150	DXFHVUUGWSXHQY-UHFFFAOYSA-N	195.056	1.725	50	40	ADGB	
COc1ccccc1/C=N\NC(C)=O	12417110	VQFJUIVYSFBGIF-XFFZJAGNSA-N	192.218	1.165	50	40	ADGB	
C[C@H](Cl)[C@H]1CO1	34380547	MOBNLCPBAMKACS-IUYQGCFVSA-N	106.552	1.013	50	40	ADGB	
CC1(C)C(=O)OC(=O)c2ccccc21	100046051	CIUOWARHXCWCAW-UHFFFAOYSA-N	190.198	1.661	50	40	ADGB	
C=CCOC(=O)[C@@H](C)Br	2579092	FHZWOBCLWMGXII-RXMQYKEDSA-N	193.040	1.499	50	40	ADGB	
CC(C)[C@H](C)NC(=O)CCl	3337394	BTRHQNSPKWWXQS-LURJTMIESA-N	163.648	1.386	50	40	ADGB	
CC(=O)N1CCC[C@@H](CCl)C1	19783229	GOEYLNUZBUKEDI-QMMMGPOBSA-N	175.659	1.484	50	40	ADGB	
CC(C)CC(=O)CBr	38220612	HCJUXWODMAMVGQ-UHFFFAOYSA-N	179.057	1.997	50	40	ADGB	
Cc1ocnc1CCl	85942809	AIDJHZCWQZOCHV-UHFFFAOYSA-N	131.562	1.722	50	40	ADGB	in-vitro
CC1(c2nc(CCl)cc(=O)[nH]2)CC1	87554247	JBNYRSAIBWSUER-UHFFFAOYSA-N	198.653	1.560	50	40	ADGB	
O=C=N[C@H]1C[C@H]2CC[C@H]1C2	100088697	HQTBWWAAVGMMRU-FXQIFTODSA-N	137.182	1.511	50	40	ADGB	in-vitro
OC[C@@H]1CCCN(CCCCl)C1	228940339	FEKANIKYQSKVKL-SECBINFHSA-N	191.702	1.320	50	40	ADGB	
CCCOC(=O)[C@H](C)Cl	5835507	XVDQGLUGZORASO-YFKPBYRVSA-N	150.605	1.567	50	40	ADGB	in-vitro
CCCCC[C@@H](O)/C=C\C=O	13517922	JVJFIQYAHPMBBX-WILPJHFFSA-N	156.225	1.683	50	40	ADGB	in-vitro
ClCOC1CCC1	34128031	UWIJSUXTOPVRSB-UHFFFAOYSA-N	120.579	1.752	50	40	ADGB	in-vitro
CC(C)c1nnc(CCl)n1C	57217659	KKFJVHOSDFPIKI-UHFFFAOYSA-N	173.647	1.677	50	40	ADGB	
CC(C)(C)OC(=O)CN=C=S	59481747	CCYGJGXVVDNERO-UHFFFAOYSA-N	173.237	1.431	50	40	ADGB	
[C-]#[N+]Cc1ncccc1C	106563024	PYHHVYOYLQOTGM-UHFFFAOYSA-N	132.166	1.809	50	40	ADGB	
CC1CCN(CCCl)CC1	33605016	BCMLPRKOEKRSOL-UHFFFAOYSA-N	161.676	1.957	50	40	ADGB	
CC(=O)N(N)c1cccc(C)c1	71495796	SBNUPHPPJUPVSX-UHFFFAOYSA-N	164.208	1.222	50	40	ADGB	
CCOC(=O)NCCBr	1728353	BESCFIAGVMCBAI-UHFFFAOYSA-N	196.044	1.127	50	40	ADGB	in-vitro
N[C@H](C(=O)O)[C@@H](Cl)c1ccccc1	2169183	OJVPYIWDIVFKHJ-YUMQZZPRSA-N	199.637	1.378	50	40	ADGB	
O=C(Cl)c1cn2cnccc2n1	16124732	KTFAKCZLYUYWJJ-UHFFFAOYSA-N	181.582	1.108	50	40	ADGB	
CCCOC(=O)N(N)c1ccccc1	78368272	GCGFYAUHFMPVPC-UHFFFAOYSA-N	194.234	1.913	50	40	ADGB	
O/N=C1/[C@H]2C=C[C@@H](C2)[C@H]1Cl	104100180	OPRCBDGDVYYHHD-SIKCHMBISA-N	157.600	1.630	50	40	ADGB	
O=C(Cl)CN1CCc2ccccc21	2525381	RTJHJDYYXDYNCK-UHFFFAOYSA-N	195.649	1.815	50	40	ADGB	
N#CC1=C(NC(N)=O)CCCC1	5566689	IDBYMMICTXZSRO-UHFFFAOYSA-N	165.196	1.006	50	40	ADGB	
C/C=C/C=C\C=O	13540493	BATOPAZDIZEVQF-IAROGAJJSA-N	96.129	1.318	50	40	ADGB	endogenous,in-man
COC(=O)N/N=C/Cc1ccccc1	13954031	PYVAINCWGNMHEJ-DHZHZOJOSA-N	192.218	1.571	50	40	ADGB	
C[C@@H]1CCC[C@@H]2C(=O)OC(=O)[C@@H]21	100029393	QXBYUPMEYVDXIQ-DSYKOEDSSA-N	168.192	1.122	50	40	ADGB	in-vitro
CC1(C)OC[C@H](/C=C\CCl)O1	220910246	KYZOEZHRMQLZPD-AVALRIAPSA-N	176.643	1.933	50	40	ADGB	
Cc1cc(C)n(CCl)n1	2536479	KXQPDCOGUVWUPI-UHFFFAOYSA-N	144.605	1.696	50	40	ADGB	
CCC=C(C#N)C#N	5819545	JKBPBRLDGFKIIA-UHFFFAOYSA-N	106.128	1.370	50	40	ADGB	
CCOC(=O)N/N=C\c1ccccc1	31623967	FHPDVJQZJBNJCK-FLIBITNWSA-N	192.218	1.767	50	40	ADGB	
Cc1cccc(CNC(=O)CCl)c1	37719179	YACHHHNXLZEYKL-UHFFFAOYSA-N	197.665	1.850	50	40	ADGB	in-vitro
CC(=O)N/N=C/c1ccccc1F	50699	ZFBSWDHVEORHFN-IZZDOVSWSA-N	180.182	1.296	50	40	ADGB	
C/C(=N\NC(=O)CC#N)C(C)(C)C	20248008	NFAVNAFPJDEXPE-YRNVUSSQSA-N	181.239	1.438	50	40	ADGB	
CNCCCCBr	95933037	GMGSPPGUTUZUHN-UHFFFAOYSA-N	166.062	1.381	50	40	ADGB	
CCC(CC)CNC(=O)CCl	1672995	XZABKLZNTOFPGH-UHFFFAOYSA-N	177.675	1.778	50	40	ADGB	
O=C(F)C(F)(F)C(F)(F)C(=O)F	95681609	KNURRSZDMIXZLO-UHFFFAOYSA-N	194.030	1.249	50	40	ADGB	
CC(=O)N/N=C(\C)c1ccc(O)cc1	5890170	PRKPOXHZRCBSSW-YRNVUSSQSA-N	192.218	1.252	50	40	ADGB	
Cc1cc(N=C=S)nc(C)n1	8731056	HRBDAZQLIITXPD-UHFFFAOYSA-N	165.221	1.828	50	40	ADGB	
C/C(CC(C)C)=N\NC(N)=O	25623927	HOXAJWHRILSLKM-RMKNXTFCSA-N	157.217	1.077	50	40	ADGB	
CC(=O)NNc1ccc(F)cc1	32153720	ZTGPWLXOSGSXGM-UHFFFAOYSA-N	168.171	1.289	50	40	ADGB	
CN(C)CCCC(=O)Cl	34464076	LRGHHVXWOZHPJF-UHFFFAOYSA-N	149.621	1.094	50	40	ADGB	
N#CC=C1CC2(COC2)C1	165876557	XYCFQQUAIAXFMX-UHFFFAOYSA-N	135.166	1.247	50	40	ADGB	
C[C@@H]1CCCN(CCCl)C1	6030872	ZMTCYZCFHILUTI-MRVPVSSYSA-N	161.676	1.957	50	40	ADGB	in-vitro
C[C@@H](Cl)C(=O)Nc1ccc(O)cc1	35433077	AZQBYBZSCWQQMR-ZCFIWIBFSA-N	199.637	1.958	50	40	ADGB	
C/C=C\CCl	71789415	YTKRILODNOEEPX-IHWYPQMZSA-N	90.553	1.801	50	40	ADGB	
[C-]#[N+]CCC[C@@H]([N+]#[C-])C(=O)OC	95698184	IARKYELRQUOOJN-SSDOTTSWSA-N	166.180	1.147	50	40	ADGB	
COc1cccc(OC)c1N=C=O	159688	RZMPHPHMBXRRPB-UHFFFAOYSA-N	179.175	1.671	50	40	ADGB	
N#CSC/C=C/Cl	1673783	KLFSZAVVJVHPTD-OWOJBTEDSA-N	133.603	1.953	50	40	ADGB	
COC(F)(F)[C@@H](F)Cl	2040626	KKXBMWAROXAWSZ-UWTATZPHSA-N	148.511	1.760	50	40	ADGB	in-vitro
C[C@H]1CC[C@H](O)[C@H](C(=O)CCl)C1	4765001	QFRJYOQSODJUAT-RNJXMRFFSA-N	190.670	1.591	50	40	ADGB	
CO/N=C/C(C#N)=C/c1cccnc1	12950122	CTACFVLIPYYKHX-GWFOKRHJSA-N	187.202	1.621	50	40	ADGB	
O=C(CCl)C1CC1	39054728	ZXWAHROJUXWVCU-UHFFFAOYSA-N	118.563	1.204	50	40	ADGB	in-vitro
Cc1conc1NC(=O)CCl	68675285	QKLISWVHMGBFRI-UHFFFAOYSA-N	174.587	1.160	50	40	ADGB	
CO[C@H](C)CCOC(=O)[C@@H](C)Cl	1711226	WYURWESHSOIMIC-RNFRBKRXSA-N	194.658	1.582	50	40	ADGB	
Cn1cc(Cl)c(C(=O)Cl)n1	6319639	UGGVYWVYYZYMNZ-UHFFFAOYSA-N	179.006	1.453	50	40	ADGB	
C/C=C\C(=O)Cl	13380326	RJUIDDKTATZJFE-IHWYPQMZSA-N	104.536	1.328	50	40	ADGB	
CCOC(=O)/C=C\CBr	31343093	FHGRPBSDPBRTLS-ARJAWSKDSA-N	193.040	1.501	50	40	ADGB	
[C-]#[N+]C1CN(C(=O)OC(C)(C)C)C1	106570834	WQNKVCBTKHBXHN-UHFFFAOYSA-N	182.223	1.525	50	40	ADGB	
CC(=O)NNc1ccc(C)cc1	1437242	CXXPSOUBODTKJI-UHFFFAOYSA-N	164.208	1.458	50	40	ADGB	
CC(=O)O[C@@H](C)CCl	1627215	JIMHSLIFZXATNC-BYPYZUCNSA-N	136.578	1.177	50	40	ADGB	
CC(Nc1cccnc1)=C(C#N)C#N	6279560	DWXRHODLWOAWOS-UHFFFAOYSA-N	184.202	1.815	50	40	ADGB	
N#CSc1cncc(C(=O)O)c1	30714652	MAANZQREKBAUEX-UHFFFAOYSA-N	180.188	1.353	50	40	ADGB	
CN1CCC[C@@H](Cl)C1	37629559	NISITZDNUGPQFO-ZCFIWIBFSA-N	133.622	1.319	50	40	ADGB	
O=[S@](O)CCCCCl	34172708	SCNZROXUIRFCFA-UHFFFAOYSA-N	156.634	1.227	50	40	ADGB	
O=C1CCCCN1CCl	36927129	WAFMOUFRJOGUMW-UHFFFAOYSA-N	147.605	1.195	50	40	ADGB	in-vitro
CC1=NC(C#N)=C(C#N)NC(C)(C)C1	1384369	SJMKVHYIWAULCJ-UHFFFAOYSA-N	188.234	1.478	50	40	ADGB	
N#C/C(=C\c1ccccc1)C(N)=S	1401931	DFVRLZLNOKWNEH-RMKNXTFCSA-N	188.255	1.880	50	40	ADGB	
COC1CCC(C(=O)Cl)CC1	2574135	DRGGCXKJFXNNFI-UHFFFAOYSA-N	176.643	1.957	50	40	ADGB	
C/C(=N\NC(=O)C1CC1)c1ccco1	4579649	LOQLEKYMBNMXRF-YRNVUSSQSA-N	192.218	1.530	50	40	ADGB	
C[C@H](NC(=O)CCl)C1CC1	7989027	PLCFXQXPDIHQAU-YFKPBYRVSA-N	161.632	1.140	50	40	ADGB	in-vitro
CN(C(=O)CCl)C1=CCCC1	12505731	ORNNRDHDGRHPJQ-UHFFFAOYSA-N	173.643	1.751	50	40	ADGB	
CCOC(=O)/C=C(/C)C#N	17310954	ZRKOIZAQWIGYPW-XQRVVYSFSA-N	139.154	1.019	50	40	ADGB	
CCC1(CBr)COC1	38301693	RRRHGMRCVIZIRT-UHFFFAOYSA-N	179.057	1.808	50	40	ADGB	
CCCn1cc(C(=O)Cl)cn1	72339149	HLAFJKYEENJHLN-UHFFFAOYSA-N	172.615	1.672	50	40	ADGB	
CO[P@](=O)(O)CCl	6483332	ZYBROZBWWKKOSJ-UHFFFAOYSA-N	144.494	1.015	50	40	ADGB	
C[C@H](CCC(=O)Cl)C(=O)Cl	116417039	HUAUJXQTUVPKLM-SCSAIBSYSA-N	183.034	1.934	50	40	ADGB	
N#C[C@H](C(=O)CCl)c1ccccn1	92011	JKGVSVYGKBHLNB-ZETCQYMHSA-N	194.621	1.497	50	40	ADGB	
O=CC1=Cc2sc(O)nc2SC1	32597693	JYBRWWAFTUENOA-UHFFFAOYSA-N	199.256	1.537	50	40	ADGB	
COc1cccc(C(=O)N=C=O)c1	34227293	CICPVKINDOKJEJ-UHFFFAOYSA-N	177.159	1.171	50	40	ADGB	
CCCC[S@@](=O)C[C@H](O)CCl	35327305	DDABUWAYGSJPSY-HQJQHLMTSA-N	198.715	1.135	50	40	ADGB	
COC(=O)OC(=O)c1ccccn1	100458616	FVACPSNGHWUBQN-UHFFFAOYSA-N	181.147	1.005	50	40	ADGB	in-vitro
O=[S@](Cl)c1ccccc1	100875958	DKENIBCTMGZSNM-SECBINFHSA-N	160.625	1.948	50	40	ADGB	in-vitro
CCO/C(C)=C(/C#N)C(N)=S	12369836	QRQWVBSLABMWFN-WAYWQWQTSA-N	170.237	1.107	50	40	ADGB	
NNC(=O)c1c(F)cccc1Cl	16158292	YHTPNSHKWKSATG-UHFFFAOYSA-N	188.589	1.083	50	40	ADGB	in-vitro
O=C(Cl)Cc1ccc([N+](=O)[O-])cc1	33986184	FYXZTVPBFJQFBO-UHFFFAOYSA-N	199.593	1.903	50	40	ADGB	
O=C/C=C/c1ccccn1	36466112	ZVEJSCDZTXEUBM-HWKANZROSA-N	133.150	1.294	50	40	ADGB	in-vitro
O=C(NCCCCl)c1ccco1	1794292	YRBGLPUEWLUKEB-UHFFFAOYSA-N	187.626	1.638	50	40	ADGB	
CC(C(=O)Cl)C(=O)Cl	100015527	IEEHKTFVUIVORU-UHFFFAOYSA-N	154.980	1.153	50	40	ADGB	
COC[C@@H](C)O[Si](C)(C)C	196531991	NWBDNWPZFNUJHX-SSDOTTSWSA-N	162.305	1.873	50	40	ADGB	
CC(=O)O[C@@H](C)C(C)(C)C(=O)Cl	22046934	XLBCEDVQTOFYCL-YFKPBYRVSA-N	192.642	1.730	50	40	ADGB	in-vitro
ClCCNC1=NCCCCC1	40163976	GKDYOTXWEXGSCJ-UHFFFAOYSA-N	174.675	1.787	50	40	ADGB	
CC(=O)N/N=C(\C)[C@H]1C[C@@H]2CC[C@@H]1C2	101419459	ZZCMOVIFHMZOHY-ZTIVXFSBSA-N	194.278	1.935	50	40	ADGB	
CC(C)OC(=O)[C@H](C)Br	1571068	ODCLWDCSAGRHKS-YFKPBYRVSA-N	195.056	1.721	50	40	ADGB	
O=C(Cl)C#Cc1ccccc1	32157941	BZPHJDQWFRMGER-UHFFFAOYSA-N	164.591	1.804	50	40	ADGB	
Nc1nc(C(=O)CCl)cs1	39054917	GZCRCGNZLNWBSK-UHFFFAOYSA-N	176.628	1.147	50	40	ADGB	in-vitro
CCOC(=O)OCCCl	39189261	SEEYHRCMNMPHDG-UHFFFAOYSA-N	152.577	1.398	50	40	ADGB	
CC(=O)N/N=C\c1ccc(C)cc1	31778378	OTXOLASULYVVKB-XFFZJAGNSA-N	176.219	1.465	50	40	ADGB	
Cc1ccsc1[C@@H]1NC(=O)OC1=O	1772714703	KJPCHEODOQNHGT-YFKPBYRVSA-N	197.215	1.364	50	40	ADGB	
CC(C)(C)CCNC(=O)CCl	62146618	DCSMYYDTXPAMJC-UHFFFAOYSA-N	177.675	1.778	50	40	ADGB	in-vitro
O=C(CCCl)CCCl	100020118	LYJQMHVYFFZQGY-UHFFFAOYSA-N	155.024	1.813	50	40	ADGB	in-vitro
[C-]#[N+]C1(C(=O)OC)CCCC1	100107035	XKTGDOTUBDOBIU-UHFFFAOYSA-N	153.181	1.391	50	40	ADGB	
CC1(C(=O)Cl)CCC1	107271229	USQWJVCTRMEGKJ-UHFFFAOYSA-N	132.590	1.942	50	40	ADGB	in-vitro
CC(C)=NNC(=O)c1ccccc1O	1454948	RFBJJDYPYULWCO-UHFFFAOYSA-N	192.218	1.518	50	40	ADGB	
C/C=C\C=N/NC(=O)N/N=C\C=C\C	8616872	HPRSHVDHVRKXRU-WXUFJIODSA-N	194.238	1.409	50	40	ADGB	
O[C@H](CCl)c1cccnc1	8764124	LCBCRIBFOZSPJL-SSDOTTSWSA-N	157.600	1.354	50	40	ADGB	
COc1ccnc(C(=O)Cl)c1	39056364	XUJSHELUTAXQTH-UHFFFAOYSA-N	171.583	1.469	50	40	ADGB	
[C-]#[N+]CCSC	104462024	FGQBPVHOUBONEN-UHFFFAOYSA-N	101.174	1.269	50	40	ADGB	
Cc1ccnc(NC(=O)CCl)c1	159241	DFOXLZBORMTYGQ-UHFFFAOYSA-N	184.626	1.567	50	40	ADGB	
CN(C)C1CSSC1	967836	DSOOGBGKEWZRIH-UHFFFAOYSA-N	149.284	1.312	50	40	ADGB	biogenic,in-vitro
O=C1SS(=O)c2ccccc21	1650618	RFKVIOFDUHRMTD-UHFFFAOYSA-N	184.241	1.596	50	40	ADGB	
CC(=O)N[C@H]1CCCC[C@@H]1Cl	1712117	FDJBPALZTFVDEV-YUMQZZPRSA-N	175.659	1.673	50	40	ADGB	
O=C(Cl)c1nccnc1Cl	34616440	MBRNPLQGJAAIBO-UHFFFAOYSA-N	176.990	1.509	50	40	ADGB	
CCC(=O)NNc1cccc(Cl)n1	1394443	VUUNEPUYJVEQRI-UHFFFAOYSA-N	199.641	1.588	50	40	ADGB	
CC1(C)CC[C@@H](Cl)C1=O	76577287	QIFSTLODBUFHQX-RXMQYKEDSA-N	146.617	1.983	50	40	ADGB	
O=C/C=C/c1ccc2c(c1)OCO2	1608655	HZUFMSJUNLSDSZ-OWOJBTEDSA-N	176.171	1.627	50	40	ADGB	biogenic,in-vitro
Cc1ncc(CBr)o1	36533181	QNWXXDZUTFZYRH-UHFFFAOYSA-N	176.013	1.878	50	40	ADGB	
CCOC(=O)/C=C(/CCl)OCC	38612201	ZKGUZFGSTHDYQQ-ALCCZGGFSA-N	192.642	1.709	50	40	ADGB	
CC1(C)CCCN1C(=O)CCl	63067265	HAFGJOPZTUOENG-UHFFFAOYSA-N	175.659	1.626	50	40	ADGB	in-vitro
C[C@H]1CC[C@H]2C(=O)OC(=O)[C@@H]2[C@@H]1C	100494251	JWTFMUFMDHYWDD-LXGUWJNJSA-N	182.219	1.368	50	40	ADGB	
C[C@@]12C(=O)OC(=O)[C@H]1[C@H]1CC[C@@H]2C1	8383135	KURYGOWCQOQZRG-DHCFDGJBSA-N	180.203	1.122	50	40	ADGB	
CCOC(=O)OCCBr	34566011	CYYNKJKYWYSECY-UHFFFAOYSA-N	197.028	1.554	50	40	ADGB	
CCc1ccc(NC(=O)NN)cc1	34977851	ODMYHZVOFDTDLP-UHFFFAOYSA-N	179.223	1.244	50	40	ADGB	
CCOC(=O)C[C@H](N=C=O)C(C)C	65335475	RZTXXAXGHIWYHZ-QMMMGPOBSA-N	185.223	1.300	50	40	ADGB	
O=C1C[C@@]2(CC=CCC2)C(=O)O1	104507060	UTBIOBZWGNGTJE-VIFPVBQESA-N	166.176	1.186	50	40	ADGB	
COc1ccc(NNC(C)=O)cc1	1670791	BTNWTSYUNCUTSP-UHFFFAOYSA-N	180.207	1.158	50	40	ADGB	
CCOC[C@H](Cl)OC	2563429	IAPOUHXAZFZGDF-RXMQYKEDSA-N	138.594	1.234	50	40	ADGB	
O=S1(=O)[C@@H](Cl)[C@H]2CC[C@@H]1C2	5106459	FZVDKDDTYDXMPW-KVQBGUIXSA-N	180.656	1.148	50	40	ADGB	
O=CC1=CCCC2(C1)OCCO2	5566678	YJFXAKDYLWSIIN-UHFFFAOYSA-N	168.192	1.039	50	40	ADGB	
COC(F)(F)C(F)(F)C(=O)F	34123172	GFWUIZGXMCMESE-UHFFFAOYSA-N	178.056	1.357	50	40	ADGB	
O=C=N[C@H]1COc2ccccc2C1	49455260	JCGJTBFEHIFXAE-SECBINFHSA-N	175.187	1.326	50	40	ADGB	in-vitro
Cc1cc(=O)[nH]c([C@H](C)Cl)n1	75772024	DKGCWHLFPSBYOA-YFKPBYRVSA-N	172.615	1.378	50	40	ADGB	in-vitro
O=CC(C=O)=C1Nc2ccccc2N1	100177574	ITOQEFVSQVXWON-UHFFFAOYSA-N	188.186	1.133	50	40	ADGB	
C=CCCCl	2040172	WKEVRZCQFQDCIR-UHFFFAOYSA-N	90.553	1.801	50	40	ADGB	
NC(=O)NN=C1CCCCCC1	5480339	CBNXKYPVAFTPPO-UHFFFAOYSA-N	169.228	1.365	50	40	ADGB	
CC(C)(C)OC(=O)C(=O)Cl	38282257	UDACWKHNECHEBB-UHFFFAOYSA-N	164.588	1.094	50	40	ADGB	in-vitro
O=c1oc(CCl)nc2ncccc12	95748794	GMJFGFVMJBBTLQ-UHFFFAOYSA-N	196.593	1.322	50	40	ADGB	
Cl[C@H]1CCO[C@@H]1Cl	95793050	ZQHLMWUFVRLDRK-IMJSIDKUSA-N	140.997	1.579	50	40	ADGB	in-vitro
COC(=O)[C@H]1C[C@H](Br)C1	169795891	PXUHGFNZFJXRFN-SYDPRGILSA-N	193.040	1.333	50	40	ADGB	
C[Si](C)(C)OC(=O)CCl	195792276	GKNXALOWPZOTRL-UHFFFAOYSA-N	166.680	1.603	50	40	ADGB	
N#CC(C#N)=Cc1sccc1C=O	165147	ZBGBMYWHRGIAPW-UHFFFAOYSA-N	188.211	1.991	50	40	ADGB	
N#C/C(=C/c1ccccc1F)C(N)=O	1449287	OROOWURSUCQTER-YVMONPNESA-N	190.177	1.218	50	40	ADGB	
C[C@H](CCl)C(=O)Cl	33961395	REBZXOIBOIJEAU-GSVOUGTGSA-N	140.997	1.627	50	40	ADGB	
O=C(CCl)[C@H]1CCCCO1	34115424	FMSSLEJLVMFYLB-SSDOTTSWSA-N	162.616	1.363	50	40	ADGB	
COC1=NCC[C@@H]1Br	238378897	CLCPOJPZWFFMDR-BYPYZUCNSA-N	178.029	1.199	50	40	ADGB	
CN(C)C[C@H](Cl)CCl	2046454	PWRALTDUHCCTCT-RXMQYKEDSA-N	156.056	1.394	50	40	ADGB	in-vitro
O=C(CCCO)OCCCCCl	5725087	GXURJLJCYMFWTJ-UHFFFAOYSA-N	194.658	1.321	50	40	ADGB	
Cc1[nH]c(=S)[nH]c(=O)c1CCl	8665418	NOGJWSGJNKNTSZ-UHFFFAOYSA-N	190.655	1.480	50	40	ADGB	
CC(C)=CC(=O)OC(=O)C=C(C)C	100422975	YQEIMEGRSTXEMX-UHFFFAOYSA-N	182.219	1.989	50	40	ADGB	
C=C[C@H](C#N)O[Si](C)(C)C	195795458	OXSYTMGZHPVVMB-SSDOTTSWSA-N	155.273	1.916	50	40	ADGB	
ClCCCc1cnc2ncnn2c1	231564944	SSUIDSLOOHRSMT-UHFFFAOYSA-N	196.641	1.296	50	40	ADGB	
Cn1ncc2c1CC[C@H](Cl)C2	575423422	FEATZAJXGMOIRX-ZETCQYMHSA-N	170.643	1.516	50	40	ADGB	
ClCC1CCNCC1	1556391	UTIGJVMEFKRSCS-UHFFFAOYSA-N	133.622	1.225	50	40	ADGB	
COC(=O)N/N=C/c1cccc(C)n1	1607533	AUGYOAQYSCOTGX-UXBLZVDNSA-N	193.206	1.080	50	40	ADGB	
CCC(CC)=C(C#N)C(=O)NC1CC1	6591551	BDHRXEIGDVFXEX-UHFFFAOYSA-N	192.262	1.905	50	40	ADGB	
CC1(C(=O)CCl)CC1	87369600	BEVPNJLAXOFBFI-UHFFFAOYSA-N	132.590	1.594	50	40	ADGB	in-vitro
O=Cc1ccc(CCl)nc1	95642474	RYZYYXWRHOBSIF-UHFFFAOYSA-N	155.584	1.633	50	40	ADGB	
O=C(/C=C\Cl)CCl	95909137	HFDIJTIPFVXOED-UPHRSURJSA-N	138.981	1.547	50	40	ADGB	
O=C1CCCN(CCCCl)C1	199543168	TWPOCSFJLPQNKR-UHFFFAOYSA-N	175.659	1.280	50	40	ADGB	
O=C(Cc1ccccc1)NCCCl	1714935	NBUBQXOXBBMHEY-UHFFFAOYSA-N	197.665	1.584	50	40	ADGB	
O=NN(C(=O)NC1CC1)C1CCCC1	5566706	NTFYJEIGQSKHQR-UHFFFAOYSA-N	197.238	1.784	50	40	ADGB	
O=C(Cl)[C@@H]1CCCCO1	12370260	CDKSDHJUTXTPHO-YFKPBYRVSA-N	148.589	1.321	50	40	ADGB	in-vitro
O=C1N[C@@H](c2ccsc2)C(=O)O1	238669907	FGZGYLAISBQXBP-YFKPBYRVSA-N	183.188	1.056	50	40	ADGB	
C=CC(=O)OCCBr	1561510	CDZAAIHWZYWBSS-UHFFFAOYSA-N	179.013	1.111	50	40	ADGB	
C/C(=C\C(=O)O)CBr	4831024	YULJPXSLWCGOOB-DUXPYHPUSA-N	179.013	1.412	50	40	ADGB	
ClC[C@@H]1CO[C@H](c2ccco2)O1	5581893	OGZPXGMVUKRUEK-SVRRBLITSA-N	188.610	1.932	50	40	ADGB	in-vitro
CCCOCCOCCCl	6891061	VXVCVSVHGCRHOB-UHFFFAOYSA-N	166.648	1.668	50	40	ADGB	
CCC(=O)[C@H](C)Br	19843048	VUDTYIUNUSPULX-BYPYZUCNSA-N	165.030	1.749	50	40	ADGB	in-vitro
CC(C)CN1CCO[C@H](CCl)C1	20268225	MRKPERKTMLOJFF-SECBINFHSA-N	191.702	1.582	50	40	ADGB	in-vitro
CC(=O)SSC(C)=O	2563357	KTOYYOQOGAZUHV-UHFFFAOYSA-N	150.224	1.461	50	40	ADGB	
C=C[C@H](CCl)OC	16194319	NMNKPOKRSNRFEL-RXMQYKEDSA-N	120.579	1.426	50	40	ADGB	
CC(=O)Oc1ccccc1/C=C\C=O	17426909	JOWKJFRQPYWIMS-XQRVVYSFSA-N	190.198	1.824	50	40	ADGB	
CC(C)(C)/C=C/C=O	21304324	JZJVARRPMMVFRQ-SNAWJCMRSA-N	112.172	1.788	50	40	ADGB	
CC(C)n1cc(CCl)nn1	52225966	QHOSJGIKDRFJEV-UHFFFAOYSA-N	159.620	1.598	50	40	ADGB	in-vitro
C[C@@H]1OC[C@@H]1Br	606300604	WAHDZMLPLDMWAX-IMJSIDKUSA-N	151.003	1.169	50	40	ADGB	
O=C(O)[C@H]1CC[C@H](Br)C1	4202795	LATBCFLVKUVJLV-WHFBIAKZSA-N	193.040	1.635	50	40	ADGB	
Cc1ccc(C(=O)CCl)n1C	34730802	KUZZQSHYQJVYHF-UHFFFAOYSA-N	171.627	1.755	50	40	ADGB	
CCN(C(=O)NN)c1ccccc1	36948214	YJEFRDYQTYWUGN-UHFFFAOYSA-N	179.223	1.096	50	40	ADGB	
CCOC(=O)c1[nH]ncc1CCl	225168596	HAWJYSRDOVLRPN-UHFFFAOYSA-N	188.614	1.325	50	40	ADGB	
O=CNN=C1CCCCCC1	5019873	ZKZQNUKWVZDKJM-UHFFFAOYSA-N	154.213	1.443	50	40	ADGB	
CC1=C(C)[C@@H]2C(=O)OC(=O)[C@H]2CC1	100494245	PDQQMXWVVOPGQR-YUMQZZPRSA-N	180.203	1.432	50	40	ADGB	
C=COCCCCl	104734147	SZUXCSZWXTXUEK-UHFFFAOYSA-N	120.579	1.775	50	40	ADGB	
CC(C)O[P@](=O)(O)CCl	1580999	VJRCTSGSOLFIDI-UHFFFAOYSA-N	172.548	1.793	50	40	ADGB	
CC1(C)C[C@H](C(=O)Cl)CCO1	19701928	AIBRRUGEJKTNJK-ZCFIWIBFSA-N	176.643	1.957	50	40	ADGB	
NNC(=O)NCc1ccc(Cl)cc1	36947988	ASLCMAGECHMPBO-UHFFFAOYSA-N	199.641	1.013	50	40	ADGB	in-vitro
CCCC/C=C\[C@H]1CC(=O)OC1=O	100283086	MHALQPUFCVTXKV-SLGIHZDVSA-N	182.219	1.823	50	40	ADGB	
C[C@H]1CCCC[C@]1(O)C#N	101857010	NYGBXJUCMWPZEF-YUMQZZPRSA-N	139.198	1.451	50	40	ADGB	
Cl[C@@H]1C[C@H]2C[C@H]1[C@H]1CNC[C@@H]12	104376373	CCQQUGZIOGKATA-ANZWQOBJSA-N	171.671	1.469	50	40	ADGB	
O=C1NC2(CCCCCC2)C(=O)O1	1772714938	HIGHDCSIUJOPLH-UHFFFAOYSA-N	183.207	1.346	50	40	ADGB	
ClC[C@@H](Cl)C[n+]1ccccc1	501297	VKZLBIXDONGQMV-MRVPVSSYSA-N	191.081	1.820	50	40	ADGB	
CC(=O)O[C@H]1OCCC[C@@H]1Cl	1684626	DSSYBESPUOIVRI-NKWVEPMBSA-N	178.615	1.293	50	40	ADGB	
CO[C@@H]1OC(C#N)=C[C@@H](C)[C@H]1C(C)=O	4267698	QJXRDFWSAAEJOM-WHFVKQHSSA-N	195.218	1.238	50	40	ADGB	
O=C(Cl)c1cc(C(F)(F)F)n[nH]1	12357635	LQSQXCJJVUVZRA-UHFFFAOYSA-N	198.531	1.808	50	40	ADGB	
N#CCCN(C(=O)CCl)C1CC1	38099039	OKJQWYJFQCJTBR-UHFFFAOYSA-N	186.642	1.130	50	40	ADGB	
CN(C)c1cc[n+](CCl)cc1	38974386	YPGNECRVFXGFBH-UHFFFAOYSA-N	171.651	1.236	50	40	ADGB	
O=C=NCCc1ccco1	41166894	QFEQRODWUYTXSI-UHFFFAOYSA-N	137.138	1.158	50	40	ADGB	
ClCc1nccc2c1OCO2	97463390	ZLBIIXMBVTUGGD-UHFFFAOYSA-N	171.583	1.549	50	40	ADGB	
S=C1SSC2=NCCN12	2009958	BFTGQIQVUVTBJU-UHFFFAOYSA-N	176.291	1.338	50	40	ADGB	
CCCCC(=O)N/N=C/c1ccco1	2676195	YBSHOTOIRHVESH-DHZHZOJOSA-N	194.234	1.920	50	40	ADGB	
C[C@H]1CC[C@H](C(=O)CCl)O1	88143570	ZXENPEOEDBIXTO-CAHLUQPWSA-N	162.616	1.362	50	40	ADGB	
C[C@]1(C2CC2)OC[C@H](CCl)O1	1689252	UGAQJABCGAMKCV-YUMQZZPRSA-N	176.643	1.767	50	40	ADGB	
CC(=O)NNc1ccc([N+](=O)[O-])cc1	4726657	JBEVBBJOOYCIGB-UHFFFAOYSA-N	195.178	1.058	50	40	ADGB	
CCN1CCC[C@@H]1CN=C=S	12505336	YXKNCCRAEIDNCW-MRVPVSSYSA-N	170.281	1.574	50	40	ADGB	
C[C@H]1CN(CCCCl)C[C@@H](C)O1	40989692	UJWZJNJCHTYLND-DTORHVGOSA-N	191.702	1.725	50	40	ADGB	
CC[C@H](C)NN(C(N)=O)[C@@H](C)CC	1571307	XDSTVECCCKTFEX-YUMQZZPRSA-N	187.287	1.469	50	40	ADGB	
O=S(CCCl)CCCl	1726243	NOMHBBFEJSVGSC-UHFFFAOYSA-N	175.080	1.213	50	40	ADGB	
ClCc1nnnn1-c1ccccc1	3881179	KASHDYDHJFKPQK-UHFFFAOYSA-N	194.625	1.401	50	40	ADGB	in-vitro
O=C(O)[C@@H]1CCCC[C@H]1Cl	4536693	UOYCVJQBIVUXEK-PHDIDXHHSA-N	162.616	1.869	50	40	ADGB	
O=C(Cl)C[C@@H]1CCCO1	34274438	AQOAAQUHILXVHR-YFKPBYRVSA-N	148.589	1.321	50	40	ADGB	
CCn1cc(N=C=S)cn1	2537533	MWCHISUUNOOCKK-UHFFFAOYSA-N	153.210	1.637	50	40	ADGB	in-vitro
O=[S@@]1CCCCS1	5425980	CDZSUWIIEXAAET-SSDOTTSWSA-N	136.241	1.177	50	40	ADGB	
ClCc1cnc(Cl)cn1	85210411	DDANOIXIDZPEDM-UHFFFAOYSA-N	163.007	1.869	50	40	ADGB	in-vitro
CC(C)(C)c1nc(CCl)n[nH]1	85385569	PBBHDGPCPSLOKE-UHFFFAOYSA-N	173.647	1.841	50	40	ADGB	in-vitro
O=C(O)[C@H]1[C@@H]2C[C@@H]3[C@@H]([C@@H]2Cl)[C@H]31	101336724	CUKQVVIKFMEADY-HMSOCMLXSA-N	172.611	1.190	50	40	ADGB	
C/C(=C\C=N/NC(N)=O)C(C)(C)C	33368499	VLNLSRFAYSJAKG-WXLRGLDMSA-N	183.255	1.633	50	40	ADGB	
Cc1cc(NC(=O)CCl)sn1	43830437	PPDIVWQPAJUVCT-UHFFFAOYSA-N	190.655	1.629	50	40	ADGB	
CCNC(=O)[C@H](Br)CC	61487342	ZGANSWCCODAQGT-RXMQYKEDSA-N	194.072	1.296	50	40	ADGB	
C[C@H](F)CI	135986952	FQCWFGAALPWVDK-VKHMYHEASA-N	187.983	1.779	50	40	ADGB	
O[C@@H](CCl)C(F)(F)F	137983018	LDHNIARJZLHMRB-REOHCLBHSA-N	148.511	1.148	50	40	ADGB	
Cl[C@@H]1CCc2n[nH]cc2C1	575424400	KXRBOOUOHRMVKJ-ZCFIWIBFSA-N	156.616	1.506	50	40	ADGB	
CC[C@H](C)COC[C@H](O)CCl	1556623	KUHXPXLFNBIEBC-JGVFFNPUSA-N	180.675	1.649	50	40	ADGB	
CCCCOCCOC(=O)CCl	1641055	RXRRMKNUVQKPIQ-UHFFFAOYSA-N	194.658	1.585	50	40	ADGB	
C=C(C)C(=O)F	2572117	QPWDDANCLNNEQF-UHFFFAOYSA-N	88.081	1.059	50	40	ADGB	
CC/C=C\C#N	13525896	ISBHMJZRKAFTGE-ARJAWSKDSA-N	81.118	1.476	50	40	ADGB	
O=C=N/C=C/c1ccccc1	72220821	UMEUMGUZBPZVMV-VOTSOKGWSA-N	145.161	1.993	50	40	ADGB	
COCC[C@@H]1OC[C@H](CCl)O1	1689216	CRCRELJJFDLPLN-NKWVEPMBSA-N	180.631	1.003	50	40	ADGB	
CC1CCC(NC(=O)CCl)CC1	2654631	IFFSWQPYYXZPOV-UHFFFAOYSA-N	189.686	1.920	50	40	ADGB	in-vitro
NC(=O)[C@H]1C[C@H]2C[C@@H](Cl)[C@@H]1C2	4974530	BEQJWIYIMVENKH-BNHYGAARSA-N	173.643	1.125	50	40	ADGB	
C=CC[C@@H]1CCCC/C1=N\NC(N)=O	16037531	UHANQJBFFFOYMT-WLDSJTMESA-N	195.266	1.777	50	40	ADGB	
CCC1=NO[C@@H](CCl)C1	68592551	YAYKIJQMVFEEPT-ZCFIWIBFSA-N	147.605	1.780	50	40	ADGB	in-vitro
COc1ccccc1[C@@H](O)C#N	100290813	UYOPHIQZIDOLKF-QMMMGPOBSA-N	163.176	1.252	50	40	ADGB	
O=C1C[C@H](C2=CCCCC2)C(=O)O1	104336669	XXRNVQUCQOZDIL-MRVPVSSYSA-N	180.203	1.577	50	40	ADGB	
N#CC(C#N)=C(C#N)c1ccco1	173090	COAZOSZSUATDFR-UHFFFAOYSA-N	169.143	1.604	50	40	ADGB	
COC(F)(F)[C@H](F)Cl	2040627	KKXBMWAROXAWSZ-REOHCLBHSA-N	148.511	1.760	50	40	ADGB	in-vitro
N#CC(C#N)=CNc1cccnc1	12484090	BBGXNSAUVNOZEC-UHFFFAOYSA-N	170.175	1.425	50	40	ADGB	
COc1nccc(CCl)n1	71864071	PMYTXFVWGGDUKW-UHFFFAOYSA-N	158.588	1.224	50	40	ADGB	in-vitro
CC#CCCBr	95829553	XXTLMXOGRBXMQF-UHFFFAOYSA-N	147.015	1.795	50	40	ADGB	in-vitro
C[C@H]1OC[C@@H]1Br	606300602	WAHDZMLPLDMWAX-DMTCNVIQSA-N	151.003	1.169	50	40	ADGB	
CC(=O)CCOCCBr	950757258	MMONSBBJNWQXQS-UHFFFAOYSA-N	195.056	1.377	50	40	ADGB	
N#C/C(=C\c1cccc(O)c1)C(=O)O	155097	HPLNTJVXWMJLNJ-XBXARRHUSA-N	189.170	1.384	50	40	ADGB	in-vitro
N#C/C(=C/c1cccnc1)C(=O)O	33371881	SJDCYAGLGBTHKD-YWEYNIOJSA-N	174.159	1.073	50	40	ADGB	
S=C=NC12CC(C1)C2	888086845	XVUZHKMHCUQIGL-UHFFFAOYSA-N	125.196	1.642	50	40	ADGB	
CCC(=O)OCCSCCCl	1848283	PUNNSSDZYZKROI-UHFFFAOYSA-N	196.699	1.912	50	40	ADGB	
C[C@H](N)Cc1ccc(C(=O)Cl)cc1	6487296	WESMIQCWXFQFBO-ZETCQYMHSA-N	197.665	1.955	50	40	ADGB	
O=C(O)c1cccc(C(=O)CCl)n1	35904692	SCLHXEAANMJYKR-UHFFFAOYSA-N	199.593	1.201	50	40	ADGB	
F[C@]1(CBr)CCNC1	713811334	AXRZZAKLSPXQQF-YFKPBYRVSA-N	182.036	1.083	50	40	ADGB	
CCOC(=O)[C@H](N=C=S)C(C)C	1755269	MWCPMVGNNCNZPM-SSDOTTSWSA-N	187.264	1.677	50	40	ADGB	
O=C=N[C@H]1CCOc2ccccc21	62822101	AXOVCCFEDUFHIU-VIFPVBQESA-N	175.187	1.846	50	40	ADGB	in-vitro
CC[C@H](CC(=O)Cl)C(=O)Cl	100018417	XFKCVVFQGHCLIP-SCSAIBSYSA-N	183.034	1.934	50	40	ADGB	
C/C(=C\CCl)[N+](=O)[O-]	16968746	MWMFLJPGUPZZRD-DUXPYHPUSA-N	135.550	1.406	50	40	ADGB	
COC(=O)c1ccnc(CCl)c1	34331715	HHNGBEJGNFNNDX-UHFFFAOYSA-N	185.610	1.607	50	40	ADGB	
COc1cc(C)nc(CCl)n1	79244674	KTKPARIXPPJCLJ-UHFFFAOYSA-N	172.615	1.532	50	40	ADGB	in-vitro
[C-]#[N+]CS(=O)(=O)c1ccccc1	100451137	OHUDHPKMAJDBPI-UHFFFAOYSA-N	181.216	1.337	50	40	ADGB	
ClC[C@H](Cl)C[n+]1ccccc1	501298	VKZLBIXDONGQMV-QMMMGPOBSA-N	191.081	1.820	50	40	ADGB	
O=C(Cl)c1cc(F)ccc1O	39056495	WKYSFNIQJLXWJX-UHFFFAOYSA-N	174.558	1.910	50	40	ADGB	
Cc1nc(CCl)co1	40539565	BHSQXKLNZCIOKT-UHFFFAOYSA-N	131.562	1.722	50	40	ADGB	in-vitro
CN1C(C)(C)CC(O)(C#N)CC1(C)C	104228622	JKSVKBZFIFNZBD-UHFFFAOYSA-N	196.294	1.524	50	40	ADGB	
COC(=O)N/N=C/c1ccc(O)cc1	491889	AHPMZHTYSZCTMY-UXBLZVDNSA-N	194.190	1.082	50	40	ADGB	
CCOC(=O)/C=C(\C)C#N	1679009	ZRKOIZAQWIGYPW-GQCTYLIASA-N	139.154	1.019	50	40	ADGB	
CCCCCC[C@@H]1NC(=O)OC1=O	100294559	QJGYHALXYMUETE-ZETCQYMHSA-N	185.223	1.592	50	40	ADGB	
C[C@@H](Cl)CCCO	39298330	PHOLXMKOIBAQOE-RXMQYKEDSA-N	122.595	1.386	50	40	ADGB	
O=C(Cl)Cn1nc2ccccc2n1	238545731	ZZXPZYZGMBBACG-UHFFFAOYSA-N	195.609	1.197	50	40	ADGB	
CO[C@H]1OCCC[C@@H]1Br	1641063	KDNZVQWZDAOKBR-WDSKDSINSA-N	195.056	1.533	50	40	ADGB	
CCOC(=O)N(N=O)C(C)(C)C	4429441	JZRAQXJTERADSP-UHFFFAOYSA-N	174.200	1.925	50	40	ADGB	
CC(=O)NC[C@@H](Cl)CCCCl	95707642	OARSQJRTKUKHOP-ZETCQYMHSA-N	198.093	1.749	50	40	ADGB	
N#C/C(=C\c1ccsc1)C(=O)O	2530024	ABIFLEDEUPEDJT-XVNBXDOJSA-N	179.200	1.740	50	40	ADGB	in-vitro
O=C(CCl)NCc1ccsc1	63153195	PFQJVFRGJHOZEV-UHFFFAOYSA-N	189.667	1.603	50	40	ADGB	
ClC[C@@H]1C[C@@H]2C[C@@H]1[C@H]1O[C@H]21	100200812	HBEJVSJKHSPKGW-DWOUCZDBSA-N	158.628	1.649	50	40	ADGB	
N#C/C(=C/[C@@H]1C[C@H]2C=C[C@H]1C2)C(N)=O	106263014	IPNONMLKDJECAE-VZTVKMPLSA-N	188.230	1.134	50	40	ADGB	
O=C(OCCCCl)C(F)(F)F	197811576	YNKAHMYHZGJLMS-UHFFFAOYSA-N	190.548	1.721	50	40	ADGB	
CO[C@@H](C)CCOC(=O)CCl	2042348	QFXLNMRIXUTRPI-LURJTMIESA-N	180.631	1.193	50	40	ADGB	
ClC[C@@H]1CCCNC1	58827357	SOXSKUPMQZMWSK-LURJTMIESA-N	133.622	1.225	50	40	ADGB	
C[C@H](CCl)CN1CCN(C)CC1	70067300	DKGQENSYEBYPNT-SECBINFHSA-N	190.718	1.109	50	40	ADGB	in-vitro
COc1ncc(F)cc1CCl	226174085	PJKUEKSQDKXAON-UHFFFAOYSA-N	175.590	1.968	50	40	ADGB	
CCN(CC)C(=O)CCCCl	3319114	HHBZYNJHOOGYPZ-UHFFFAOYSA-N	177.675	1.874	50	40	ADGB	in-vitro
C/C=C/[C@H](C)CN(N=O)C(N)=O	43761715	SULPVGXAGYVGIT-YUDCMIJISA-N	171.200	1.261	50	40	ADGB	
O=C(Cl)[C@@H]1CCCC1=O	100198357	HEUOMBDYGGBVIA-SCSAIBSYSA-N	146.573	1.121	50	40	ADGB	
ClCC1=N[C@H]2CCCC[C@H]2N1	1578006	JJHKWRLCMDVYSI-KNVOCYPGSA-N	172.659	1.538	50	40	ADGB	
N[C@@]12CC[C@@H](C[C@@H]1Br)C2	45810124	TXJOHGYEKJPXRA-LYFYHCNISA-N	190.084	1.651	50	40	ADGB	in-vitro
COc1cc(F)ccc1N=C=O	62822197	QJOSSRNHTSJGKQ-UHFFFAOYSA-N	167.139	1.802	50	40	ADGB	in-vitro
O=C1OC(O)=C(Cl)[C@H]1Cl	78040431	BKQVNOXMCCLNBL-PVQJCKRUSA-N	168.963	1.117	50	40	ADGB	
BrC/C=C/[C@@H]1CCOC1	86212676	ZGQSPQWUCQWXOQ-QOHHWTFISA-N	191.068	1.974	50	40	ADGB	
N#C[C@]1(O)CCC12CCCCC2	606249594	DUDGTGXBNPWIAZ-SNVBAGLBSA-N	165.236	1.985	50	40	ADGB	
C/C(=N\NC(N)=O)c1ccc(F)cc1	137576	ZYYTYSQJWLDRSR-WUXMJOGZSA-N	195.197	1.218	50	40	ADGB	
O[C@H]1CCC[C@H]1Br	5134457	BQVWZYQFAVLQKE-UHNVWZDZSA-N	165.030	1.295	50	40	ADGB	
Cl[C@@H]1C[C@@H]2C[C@H]1[C@H]1CNC[C@H]21	4722718	CCQQUGZIOGKATA-OFPUPOEVSA-N	171.671	1.469	50	40	ADGB	
CC1(C)O[C@H]1CBr	138790185	KLNAKPRPVCQFAW-BYPYZUCNSA-N	165.030	1.559	50	40	ADGB	
CC(C)(C)OC(=O)NC(=O)CCl	39091143	INPCHPGANCQUFU-UHFFFAOYSA-N	193.630	1.277	50	40	ADGB	
CCn1c(C)nnc1CCl	57217660	PMCGOOOQEXADJB-UHFFFAOYSA-N	159.620	1.345	50	40	ADGB	
COC(=O)c1cc(C)cc(CCl)n1	95765195	KJZQAMDGRQFPNL-UHFFFAOYSA-N	199.637	1.915	50	40	ADGB	
C=C[Si](C=C)(OC)OC	195816484	ZPECUSGQPIKHLT-UHFFFAOYSA-N	144.246	1.172	50	40	ADGB	
C/C(=C/C#N)n1nnc2ccccc21	239562527	AQBHQKINCCXKJK-UHFFFAOYSA-N	184.202	1.816	50	40	ADGB	
N#C/C(=C/c1ccsc1)C(N)=O	6253021	ZXICRUZKUISQPW-CLTKARDFSA-N	178.216	1.140	50	40	ADGB	in-vitro
CCC(=O)OCCCCl	32162610	HSOLEQBYEIZXJH-UHFFFAOYSA-N	150.605	1.569	50	40	ADGB	
Cc1cc(C(=O)CCl)no1	87224388	TZRBTFJQJXPDIM-UHFFFAOYSA-N	159.572	1.405	50	40	ADGB	
[C-]#[N+]CC(C)(C)[N+]#[C-]	104405710	UHZRAXXYEZVFEC-UHFFFAOYSA-N	108.144	1.604	50	40	ADGB	
N#CC(C#N)=Cc1cccc(O)c1	1620775	BEIBHVQFFGGDLC-UHFFFAOYSA-N	170.171	1.823	50	40	ADGB	in-vitro
CC(C)C(=O)NNc1ccccc1	1687340	LSLKORVAMADGRV-UHFFFAOYSA-N	178.235	1.786	50	40	ADGB	
Cc1cc(CCl)cc(=O)[nH]1	8652227	CTAQQNCHECRHGX-UHFFFAOYSA-N	157.600	1.422	50	40	ADGB	
N#Cc1ccc(N=C=S)cn1	83331504	YUUKNBAQQOWIKU-UHFFFAOYSA-N	161.189	1.688	50	40	ADGB	
Cc1cc(C(=O)NN)c(C)n1C(C)C	223696452	IMKKCKTWFSTMLN-UHFFFAOYSA-N	195.266	1.289	50	40	ADGB	
Cc1cc(N=C=S)nc(N)n1	8730999	HXKYDASZDPOANE-UHFFFAOYSA-N	166.209	1.102	50	40	ADGB	
S=C=NCC1CCC1	37180756	HYMZCCICUDKGMW-UHFFFAOYSA-N	127.212	1.889	50	40	ADGB	in-vitro
O=C(Cl)c1c(O)cccc1F	39056429	PEPZXVQECMUHEQ-UHFFFAOYSA-N	174.558	1.910	50	40	ADGB	
O=S1(=O)[C@H]2CC[C@@H]1CC[C@H]2Cl	45069576	PMVKRBVCQBJWPT-XVMARJQXSA-N	194.683	1.333	50	40	ADGB	
C=C(C)C(=O)N(CCC)N(C)C	83443889	MVVMETRGWFSULN-UHFFFAOYSA-N	170.256	1.278	50	40	ADGB	
CC(=O)N/N=C(\C)[C@H]1C[C@H]2CC[C@H]1C2	105281407	ZZCMOVIFHMZOHY-DWASHKKJSA-N	194.278	1.935	50	40	ADGB	
NNC(=O)c1cc(Cl)ccc1F	19282138	YZVKIJZHORXKRW-UHFFFAOYSA-N	188.589	1.083	50	40	ADGB	
CC(C)(C)C(=O)N=C=S	22211523	FJZRSVQOVMQGBD-UHFFFAOYSA-N	143.211	1.662	50	40	ADGB	in-vitro
COC(=O)N/N=C\c1ccc(C)cc1	31723648	OZLNSTBDXXQKES-XFFZJAGNSA-N	192.218	1.685	50	40	ADGB	
CCC(=O)OCCBr	39257165	FBSPHFKZJKWNEC-UHFFFAOYSA-N	181.029	1.335	50	40	ADGB	
O=C1[C@@H](Cl)[C@@H]2C=C[C@H](C2)[C@H]1Cl	100351709	GGEOOKDRCNLDQS-GBNDHIKLSA-N	191.057	1.976	50	40	ADGB	
CN1C=CC(=CC=C(C#N)C#N)C=C1	493839	OFBVHRJFZJBWNU-UHFFFAOYSA-N	183.214	1.859	50	40	ADGB	
O=C(Cl)c1ccc(Cl)nn1	19045534	PYLMMZSGQZYUIL-UHFFFAOYSA-N	176.990	1.509	50	40	ADGB	in-vitro
CCOc1ccccc1/C=N\NC=O	31686876	KQUYVNFFYFESOM-XFFZJAGNSA-N	192.218	1.165	50	40	ADGB	
C[C@H](Br)C(C)(C)O	32212158	YGHWXEJVGBPVSX-BYPYZUCNSA-N	167.046	1.541	50	40	ADGB	
CC1=C(C)[C@H]2C(=O)OC(=O)[C@H]2CC1	100494242	PDQQMXWVVOPGQR-JGVFFNPUSA-N	180.203	1.432	50	40	ADGB	
ClCn1cc(Br)cn1	2569104	UJOUTTMBZDTIQH-UHFFFAOYSA-N	195.447	1.842	50	40	ADGB	
O=CCCCBr	33506410	GMZBZKVJMOEKGM-UHFFFAOYSA-N	151.003	1.360	50	40	ADGB	in-vitro
O=C(Cl)c1c(O)cccc1O	34207034	WLHJZNPBSYWJSI-UHFFFAOYSA-N	172.567	1.477	50	40	ADGB	
CC(=O)CCOCCCl	104688160	BMXXFTUDYJNJOR-UHFFFAOYSA-N	150.605	1.221	50	40	ADGB	
Cc1cc(O)nc(SC#N)n1	390905	CSVUULUYUBKBKT-UHFFFAOYSA-N	167.193	1.064	50	40	ADGB	
CN1CCC[C@@H](Br)C1	67176030	SPSSCLLGUVGJMB-ZCFIWIBFSA-N	178.073	1.476	50	40	ADGB	in-vitro
COc1cncc(CCl)c1	95642381	FMZJIXNDAVBBIK-UHFFFAOYSA-N	157.600	1.829	50	40	ADGB	in-vitro
Cc1csc(C(=O)CCl)n1	107840112	XTLGWTZFQINGTG-UHFFFAOYSA-N	175.640	1.873	50	40	ADGB	
N#C/C(=C/c1ccccc1)C(N)=S	1401932	DFVRLZLNOKWNEH-TWGQIWQCSA-N	188.255	1.880	50	40	ADGB	
CC(=O)N[C@H]1C[C@@H](C)C(C)=C(C#N)O1	4267444	TZRJVOJBZVNRDG-LHLIQPBNSA-N	194.234	1.303	50	40	ADGB	
CCCC[C@@H](N=C=S)C(=O)OC	4268890	VUAHMTCGCWAEQT-SSDOTTSWSA-N	187.264	1.821	50	40	ADGB	in-vitro
Cl[C@H]1C[C@@H]2C[C@H]1[C@H]1COC[C@H]21	4769243	OLTIFKDUOFQDQL-ABXGFROZSA-N	172.655	1.896	50	40	ADGB	
COc1ccc(C(=O)Cl)c(O)c1	20248542	LNNDXQSWYNEJAS-UHFFFAOYSA-N	186.594	1.780	50	40	ADGB	
Cc1nn(C)c(C)c1N=C=S	6232674	MLSRXYFSGKBSBA-UHFFFAOYSA-N	167.237	1.771	50	40	ADGB	
CC(=O)CCCCN=C=S	29468943	KXJVOLXLYNDZME-UHFFFAOYSA-N	157.238	1.849	50	40	ADGB	
NCC1CCC(C(=O)Cl)CC1	39374767	SZTXWQMDCVOAKJ-UHFFFAOYSA-N	175.659	1.517	50	40	ADGB	
O=Cc1ccc(CCl)cn1	59544856	ALDZVBVUEXXNLP-UHFFFAOYSA-N	155.584	1.633	50	40	ADGB	
C[N+]([O-])(CCCl)CCCl	1706026	AFLXUQUGROGEFA-UHFFFAOYSA-N	172.055	1.408	50	40	ADGB	in-man
Cc1[nH]c(=O)c(C#N)c(C)c1CCl	11757515	YXCNLTAOGMVKMV-UHFFFAOYSA-N	196.637	1.602	50	40	ADGB	
N#C/C=C(\O)[C@H]1CCCO1	100604949	CARIDVVJLURONI-FXHNIGACSA-N	139.154	1.131	50	40	ADGB	
CC1=C(/C=N\NC(N)=O)CCCC1	32212925	SNORNDIJWKDGOY-WDZFZDKYSA-N	181.239	1.531	50	40	ADGB	
O[C@H]1[C@@H](Cl)[C@@H]2CC[C@@H]1C2	100307010	QMEJABBJPKHUJS-MVIOUDGNSA-N	146.617	1.385	50	40	ADGB	
CC(C)(C)c1cc(N=C=O)no1	21999598	IQMVRIMSTBTDLV-UHFFFAOYSA-N	166.180	1.939	50	40	ADGB	
COc1ccc2c(c1)[C@H](Cl)C(=O)O2	136865097	CLHUTRITTLLDMP-QMMMGPOBSA-N	198.605	1.894	50	40	ADGB	
CC(=O)OOc1ccc(N)cc1	143152748	GCSKXSBNLKURIS-UHFFFAOYSA-N	167.164	1.126	50	40	ADGB	
O[C@H]1CCC[C@H]1Cl	16137624	MCCNFMGRUXKBFV-UHNVWZDZSA-N	120.579	1.139	50	40	ADGB	
O=C1CCCCCCC(=O)O1	86022434	RMIBXGXWMDCYEK-UHFFFAOYSA-N	156.181	1.410	50	40	ADGB	
CC(=O)N/N=C(\C)[C@@H]1C[C@H]2CC[C@H]1C2	105281411	ZZCMOVIFHMZOHY-AEPGFBAPSA-N	194.278	1.935	50	40	ADGB	
CC[C@@H](C)NC(=O)C(Cl)Cl	1682727	YSTAOFWFOZEDRR-SCSAIBSYSA-N	184.066	1.705	50	40	ADGB	
CCO[Si](C)(CS)OCC	195944998	DUVRJGHTIVORLW-UHFFFAOYSA-N	180.345	1.600	50	40	ADGB	
C/C(C=O)=C/c1ccco1	1850921	ZNBXZUKDRRRQJK-ALCCZGGFSA-N	136.150	1.882	50	40	ADGB	
CCCC[C@H](C)N=C=O	2548063	JNWLFMYCGXLVJQ-ZETCQYMHSA-N	127.187	1.901	50	40	ADGB	
CC1(C)O[C@@H]1CCl	1573437	CHKXVLMZDALGOS-SCSAIBSYSA-N	120.579	1.403	50	40	ADGB	
CCC(=O)Oc1ccc([N+](=O)[O-])cc1	1597176	DCQWRDUXRZSWHI-UHFFFAOYSA-N	195.174	1.910	50	40	ADGB	in-vitro
CC(C)C(=O)N=C=S	22143666	KXQHWLLLJQDSFF-UHFFFAOYSA-N	129.184	1.272	50	40	ADGB	in-vitro
NCCCCCCBr	2576374	JKLWLHQDZJWQCR-UHFFFAOYSA-N	180.089	1.900	50	40	ADGB	in-vitro
Cc1ccc([C@H](O)C#N)cc1	8383159	KKGXJLAWLSJRGK-SECBINFHSA-N	147.177	1.552	50	40	ADGB	
O=C1O[C@@H](Cl)[C@H](C(F)(F)F)O1	201113884	CURFGPLPAPNBSH-JCYAYHJZSA-N	190.504	1.649	50	40	ADGB	
OB(O)[C@H]1C[C@H]1c1ccccc1Cl	242543548	KFBBMQPRVNONNJ-YUMQZZPRSA-N	196.442	1.670	50	40	ADGB	
ClCC1=N[C@H]2CCCC[C@@H]2N1	1578007	JJHKWRLCMDVYSI-BQBZGAKWSA-N	172.659	1.538	50	40	ADGB	
CC[C@H](O)CBr	2527961	DMRXISNUOWIOKV-BYPYZUCNSA-N	153.019	1.152	50	40	ADGB	in-vitro
CC(C)[C@](C)(C#N)NC(=O)CCl	3278094	VHALIRAGKZTXCA-QMMMGPOBSA-N	188.658	1.280	50	40	ADGB	in-vitro
CC(C)[C@H]1CCC(C=O)=C[C@@H]1O	12153354	ZPACRXLIAKZISA-ZJUUUORDSA-N	168.236	1.539	50	40	ADGB	biogenic
O=C(Cl)Cc1ccc2c(c1)CCO2	21982762	FFNMWBPVPHMNOI-UHFFFAOYSA-N	196.633	1.929	50	40	ADGB	
CC(CCCC(C)C)=NNC(N)=O	245241033	WMGFIULPPGOFAM-UHFFFAOYSA-N	185.271	1.857	50	40	ADGB	
O=C(Cl)[C@@H]1C[C@H]2C=C[C@@H]1C2	4129609	HXYXVFUUHSZSNV-RRKCRQDMSA-N	156.612	1.964	50	40	ADGB	
C=C[C@@H](C#N)O[Si](C)(C)C	195795456	OXSYTMGZHPVVMB-ZETCQYMHSA-N	155.273	1.916	50	40	ADGB	
ON=C1CSSC1	5181011	QIJPXBYCCKLVIO-UHFFFAOYSA-N	135.213	1.212	50	40	ADGB	
Cc1nonc1CCCl	5537557	FWUQEEBGWGYTSW-UHFFFAOYSA-N	146.577	1.159	50	40	ADGB	
ClCc1noc(-c2cccnc2)n1	21951408	OIDBMRYRQPXSGO-UHFFFAOYSA-N	195.609	1.870	50	40	ADGB	
CCCOC[C@@H](O)CCl	1684556	BJKFQZKSICPHSR-LURJTMIESA-N	152.621	1.013	50	40	ADGB	
CC(C)(C)OC(=O)N1C=C(C=O)CC1	36437190	DVBLBDAWCCNBLU-UHFFFAOYSA-N	197.234	1.710	50	40	ADGB	
COc1cc(C(=O)Cl)ccn1	39056344	NDNSYURGNSEPDJ-UHFFFAOYSA-N	171.583	1.469	50	40	ADGB	
N#C/C=C\c1ccc(O)cc1	66031378	RZROIDXECXAOTO-UPHRSURJSA-N	145.161	1.929	50	40	ADGB	
O=C=N[C@H]1CC=CCC1	70450802	YHTXKUQEAUWAPA-ZETCQYMHSA-N	123.155	1.431	50	40	ADGB	in-vitro
OB(O)[C@@H]1C[C@H]1c1ccccc1Cl	242543546	KFBBMQPRVNONNJ-JGVFFNPUSA-N	196.442	1.670	50	40	ADGB	
O[C@H]1c2ccccc2C[C@@H]1Cl	1717829	SKUCQUAQEKVSAQ-IUCAKERBSA-N	168.623	1.884	50	40	ADGB	
ClCc1nc2ncccc2[nH]1	44264544	RHOIHPMAIQTSPS-UHFFFAOYSA-N	167.599	1.697	50	40	ADGB	in-vitro
CCCCCSS(C)(=O)=O	2387206	NLAGODKDWMVHDO-UHFFFAOYSA-N	182.310	1.869	50	40	ADGB	in-vitro
O=CN/N=C/c1ccc(F)c(F)c1	3225195	ISDGZCVRUPYWLJ-NYYWCZLTSA-N	184.145	1.045	50	40	ADGB	
CN(C)NC(=O)/C=C\c1ccccc1	5046576	FDSUJTIQSWYFAH-HJWRWDBZSA-N	190.246	1.293	50	40	ADGB	
CC(=O)N/N=C/c1cccc(C)c1	6216694	DXZUZCVVCQAMHV-YRNVUSSQSA-N	176.219	1.465	50	40	ADGB	
C[C@@H](Cl)C(=O)OC(C)(C)C	32161328	YXYWJZNXZGYLNO-RXMQYKEDSA-N	164.632	1.955	50	40	ADGB	
CC(C)(CBr)CCN	1653890	HVMSAQZWAMJHDM-UHFFFAOYSA-N	180.089	1.756	50	40	ADGB	
CC[C@@H](C)C/C(C)=N\NC(N)=O	16929747	PFHXAAMUZKXCPD-PAOVOLMOSA-N	171.244	1.467	50	40	ADGB	
C/C=C(/C)C(=O)Cl	34539625	TUNLYEHIVPWOHK-ARJAWSKDSA-N	118.563	1.718	50	40	ADGB	
COc1c(N)cc(C=O)cc1CCl	225721082	BEAFABZMWBLCSR-UHFFFAOYSA-N	199.637	1.829	50	40	ADGB	
C[C@@H]1CCCC[C@H]1NC(=O)CCl	1461659	SOESMQGNIBIAOH-HTQZYQBOSA-N	189.686	1.920	50	40	ADGB	in-vitro
CC(C)(C)COCC(=O)Cl	40448993	WGQXPXIKDFWGFT-UHFFFAOYSA-N	164.632	1.815	50	40	ADGB	
N#C/C(N)=C(C#N)/N=C/c1ccccc1	1715989	GYKRAPATCHYXOP-TYFZWJSASA-N	196.213	1.323	50	40	ADGB	
N#CSc1ccc(N)cc1	1757899	NJYFRQQXXXRJHK-UHFFFAOYSA-N	150.206	1.842	50	40	ADGB	in-vitro
Cc1csc(C(=O)Cl)n1	39056223	SGXFKGABJPKDAK-UHFFFAOYSA-N	161.613	1.831	50	40	ADGB	
O=C(CCl)OCC(Cl)Cl	1755722	BXWPFLFBKMFSPA-UHFFFAOYSA-N	191.441	1.572	50	40	ADGB	
N#C/C(N)=C(C#N)\N=C/c1ccccc1	100435228	GYKRAPATCHYXOP-FHZLGBCPSA-N	196.213	1.323	50	40	ADGB	
O=C(O)C1[C@@H]2C[C@H]1[C@@H](Cl)[C@H]2Cl	5410002	MFMXUIWLKSJDHV-YOOKOWLDSA-N	195.045	1.552	50	40	ADGB	
C[C@@H](/C=N/NC(N)=O)c1ccccc1	16138534	KCESSWUPNSNONB-OTIXFSKASA-N	191.234	1.444	50	40	ADGB	
N#CC1=C(C#N)[C@@H]2CC[C@H]1C2	17314095	UGGIERTXTWFEES-KNVOCYPGSA-N	144.177	1.760	50	40	ADGB	
CC1(C)OC[C@H](/C=C/CCl)O1	8700011	KYZOEZHRMQLZPD-SDLBARTOSA-N	176.643	1.933	50	40	ADGB	
C/C(C[C@@H]1CC=CCC1)=N\NC(N)=O	17289841	BWNOFZORGFVZRJ-YXYQAXARSA-N	195.266	1.777	50	40	ADGB	
O=C1CC[C@@H]1Br	39249468	XQZZIZVMMMRELO-VKHMYHEASA-N	148.987	1.113	50	40	ADGB	
Cn1c(CCl)cnc1[N+](=O)[O-]	104463938	KRTOFWZHDZMSQP-UHFFFAOYSA-N	175.575	1.067	50	40	ADGB	
O=C1CC(c2ccncc2)CC(=O)O1	104574793	GZCJBXSGLHTMEQ-UHFFFAOYSA-N	191.186	1.029	50	40	ADGB	
N#CCCOCCCCl	1083811024	NHJYUQUJFLTXEZ-UHFFFAOYSA-N	147.605	1.546	50	40	ADGB	
O=C(CCl)c1ccc(O)cc1O	3268333	PKYLMJSVVVYYRS-UHFFFAOYSA-N	186.594	1.519	50	40	ADGB	in-vitro
CC(C)OCCCl	6645507	ZPEFUABIKZOZPV-UHFFFAOYSA-N	122.595	1.650	50	40	ADGB	in-vitro
CC(=O)N/N=C(\C)[C@H]1C[C@H]2CC[C@@H]1C2	15938732	ZZCMOVIFHMZOHY-CQIVVMBASA-N	194.278	1.935	50	40	ADGB	
COCC/C=C\CCl	16997518	SJZGFAXZLBJENP-IHWYPQMZSA-N	134.606	1.818	50	40	ADGB	
N#Cc1cccc([C@H](Cl)C(N)=O)c1	70453741	IBMYEUMYOWUZOH-QMMMGPOBSA-N	194.621	1.323	50	40	ADGB	
CC[C@@H](CC(=O)Cl)C(=O)Cl	100018415	XFKCVVFQGHCLIP-BYPYZUCNSA-N	183.034	1.934	50	40	ADGB	
O=c1cc(CCl)[nH]nc1CCl	1679734	NVNXFZMFWXCBQL-UHFFFAOYSA-N	193.033	1.248	50	40	ADGB	
COC(=O)N(N)c1ccc(C)cc1	39136831	IDMGPDOYBXNEOM-UHFFFAOYSA-N	180.207	1.442	50	40	ADGB	
[C-]#[N+]CCN1CCc2ccccc21	95698031	JOISHRIQRHVZOK-UHFFFAOYSA-N	172.231	1.968	50	40	ADGB	
O=C1N[C@H](C2CCCCC2)C(=O)O1	138066168	QVEMVXCCHSUMDU-SSDOTTSWSA-N	183.207	1.202	50	40	ADGB	
C/C(=C/C=N/NC(N)=O)C(C)(C)C	4266623	VLNLSRFAYSJAKG-LAVHUSFLSA-N	183.255	1.633	50	40	ADGB	
Cc1cnoc1CCl	118457362	INHHSPGBYNBLGX-UHFFFAOYSA-N	131.562	1.722	50	40	ADGB	
O=C1N[C@@H](c2cccc(F)c2)C(=O)O1	1772714837	ZOCPAXSDULGLDK-ZETCQYMHSA-N	195.149	1.133	50	40	ADGB	
Cl[C@@H]1C=CCC1	2041173	LPSWJRSLXCPGBK-RXMQYKEDSA-N	102.564	1.944	50	40	ADGB	in-vitro
CC1=C[C@H](C)[C@H]2C(=O)OC(=O)[C@@H]2C1	100668649	SKPUPCBFIIMALK-XLPZGREQSA-N	180.203	1.288	50	40	ADGB	
CCOCCCBr	1592691	JOZWPJGRGUOZGY-UHFFFAOYSA-N	167.046	1.808	50	40	ADGB	in-vitro
CCC/C(=N\NC(N)=O)c1ccco1	4683479	NVBYCYNHIJCGLT-YRNVUSSQSA-N	195.222	1.452	50	40	ADGB	
O=C(O)[C@H]1[C@@H]2C[C@H]3[C@@H]([C@@H]2Cl)[C@@H]13	4530428	CUKQVVIKFMEADY-URFJBAFZSA-N	172.611	1.190	50	40	ADGB	
C/C(=N\NC(N)=O)C1CCCCC1	12362402	HVNKFOLPFVMTAG-YRNVUSSQSA-N	183.255	1.611	50	40	ADGB	
N[C@@H]1CCC[C@@H]1Cl	158408	ZRECJZKXOKWRRT-CRCLSJGQSA-N	119.595	1.105	50	40	ADGB	in-vitro
O[C@H](CCl)CNC1CCCCC1	161521	GTJMFOHODNLXNN-SECBINFHSA-N	191.702	1.508	50	40	ADGB	
O=C(Cl)Cc1ccccc1[N+](=O)[O-]	1714298	BKTDBYAOZVFUNR-UHFFFAOYSA-N	199.593	1.903	50	40	ADGB	in-vitro
Cc1ccc(N=C=O)cn1	4716476	WWBMYUQLNXLJJC-UHFFFAOYSA-N	134.138	1.357	50	40	ADGB	
F[C@@H](Cl)C(F)(F)OC[C@H]1CO1	80440394	ZPYNUCCFVNRGRG-QWWZWVQMSA-N	190.548	1.529	50	40	ADGB	
N#C/C(=C\c1ccc(C#N)cc1)C(=O)O	1625447	YYLUJSBONROLKZ-BJMVGYQFSA-N	198.181	1.550	50	40	ADGB	
OC1CCC(Cl)CC1	2011505	HVPIAXWCSPHTAY-UHFFFAOYSA-N	134.606	1.529	50	40	ADGB	in-vitro
O=[S@]1CCCCS1	4726433	CDZSUWIIEXAAET-ZETCQYMHSA-N	136.241	1.177	50	40	ADGB	
Cl[C@@H]1CCCCN1	31949421	ISQWYHZNUJHVKJ-YFKPBYRVSA-N	119.595	1.325	50	40	ADGB	
CCn1ncc2c1CC[C@@H](Cl)C2	575424482	LSEJGHISPBKOJS-MRVPVSSYSA-N	184.670	1.999	50	40	ADGB	
CC[C@H](N)CBr	1682053	ZCYBVLZJPVXKAV-BYPYZUCNSA-N	152.035	1.119	50	40	ADGB	
C/C=C/CC(=O)Cl	5132827	OFTVOOGSAIOBAR-NSCUHMNNSA-N	118.563	1.718	50	40	ADGB	
C[C@H]1CC[C@@H](C(=O)CCl)O1	88143572	ZXENPEOEDBIXTO-FSPLSTOPSA-N	162.616	1.362	50	40	ADGB	
O=C1N[C@H](c2ccc(F)cc2)C(=O)O1	113235273	GOPRVDDDYLMFAP-SSDOTTSWSA-N	195.149	1.133	50	40	ADGB	
CC(=O)N/N=C(\C)C(C)(C)C	169444269	FXTNZBNSMUCKQK-RMKNXTFCSA-N	156.229	1.545	50	40	ADGB	
CN(C)/C=C(\C#N)C(=O)C(C)(C)C	1395512	DFODTFBGAPKOAQ-BQYQJAHWSA-N	180.251	1.571	50	40	ADGB	in-vitro
N#Cc1ccc(C(=O)CCl)cc1	6092654	LDHNCFIXYHXVDN-UHFFFAOYSA-N	179.606	1.980	50	40	ADGB	in-vitro
Cc1ccccc1CNC(=O)CCl	8155957	CLEDDHAOOOPHJM-UHFFFAOYSA-N	197.665	1.850	50	40	ADGB	in-vitro
Cc1noc(C)c1CC(=O)Cl	85348110	GOLTTWUNHSQIOZ-UHFFFAOYSA-N	173.599	1.599	50	40	ADGB	
O=C=NC(=O)OC1CCCCC1	104510488	LZZGRDOLVLXKDZ-UHFFFAOYSA-N	169.180	1.792	50	40	ADGB	
CO[P@](C)(=O)Cl	136656634	KKHPDGYJSLZVFZ-LURJTMIESA-N	128.495	1.695	50	40	ADGB	
COc1ccc(O)c(/C=C/C=O)c1	1704598	AQYVEMYTTRZFIQ-NSCUHMNNSA-N	178.187	1.613	50	40	ADGB	
CO[C@@H]1OC(C#N)=C[C@@H](C)[C@@H]1C(C)=O	13406499	QJXRDFWSAAEJOM-BDODKLCJSA-N	195.218	1.238	50	40	ADGB	
CN(C)C=C(C=O)c1ccccc1	14982715	ABQPNXRKOONAJA-UHFFFAOYSA-N	175.231	1.788	50	40	ADGB	
CC(=O)O[C@H](C)Cl	32154748	CGKKDGMMKSOGLM-GSVOUGTGSA-N	122.551	1.134	50	40	ADGB	in-vitro
O=[N+]([O-])C(Cl)Cl	77291421	XUNYLLBGLKGFHO-UHFFFAOYSA-N	129.930	1.024	50	40	ADGB	in-vitro
N#C[C@@H](O)C1CCCCC1	100252179	JLNKJTJSIQKWEU-MRVPVSSYSA-N	139.198	1.451	50	40	ADGB	in-vitro
Cl[C@@H]1C2C[C@@H]3C1[C@@H]3C2	103932690	BUZGNAVALTYIOX-RHIDBMJOSA-N	128.602	1.880	50	40	ADGB	
O=C(Cl)C(F)(F)Cl	4329286	AZPWOLJQERBBBM-UHFFFAOYSA-N	148.923	1.583	50	40	ADGB	
N#C/C(=C/c1ccc[nH]1)C(N)=S	12505069	FRDNEMBFORGIQH-XQRVVYSFSA-N	177.232	1.208	50	40	ADGB	
N#CC1=C(N)c2ccccc2C1	20247307	CWRIXLCXDUOICE-UHFFFAOYSA-N	156.188	1.436	50	40	ADGB	
O=C(CCl)CC1CC1	87224358	HYFQCFUQCLJQIT-UHFFFAOYSA-N	132.590	1.594	50	40	ADGB	
Cc1cccc([C@H]2NC(=O)OC2=O)c1	1772714648	DONQTIDMNLRAAA-MRVPVSSYSA-N	191.186	1.303	50	40	ADGB	
Cc1n[nH]c(C)c1CCSC#N	2565622	SRQPYDHJCVMVPC-UHFFFAOYSA-N	181.264	1.783	50	40	ADGB	
O=C(CCl)c1cc(O)ccc1O	39055111	LBQJAEBXOIEKLM-UHFFFAOYSA-N	186.594	1.519	50	40	ADGB	in-vitro
FC[C@@H](F)Cl	63148488	UOVSDUIHNGNMBZ-UWTATZPHSA-N	100.495	1.490	50	40	ADGB	
CCOC(=O)[C@H](Cl)C(=O)CC	100447953	GEMFOQNVIPGLNR-ZCFIWIBFSA-N	178.615	1.136	50	40	ADGB	in-vitro
C[C@H](C#N)OCCCl	104726590	RQAGCJNTCCDSCB-RXMQYKEDSA-N	133.578	1.154	50	40	ADGB	
CC[C@H](CCl)N(C)C	1682052	FFOIFFOKBPMNKA-ZCFIWIBFSA-N	135.638	1.565	50	40	ADGB	
CCCC(=O)N(N)c1ccccc1	39138891	QWOSOZMDGKDUJJ-UHFFFAOYSA-N	178.235	1.693	50	40	ADGB	
Cc1nn(C)cc1/C=C/C(=O)Cl	34925297	GOELUJYYFJRNRT-ONEGZZNKSA-N	184.626	1.507	50	40	ADGB	
FC(F)(F)CCl	40135787	CYXIKYKBLDZZNW-UHFFFAOYSA-N	118.485	1.788	50	40	ADGB	in-vitro
O=C=NC(=O)c1ccccc1Cl	41201843	ZTUIVBFRTPPWEZ-UHFFFAOYSA-N	181.578	1.816	50	40	ADGB	in-vitro
CCS(=O)(=O)C(Cl)Cl	110763319	MPTGOZHFZLETGA-UHFFFAOYSA-N	177.052	1.182	50	40	ADGB	
C=C[C@@H](C)Br	66370729	XOTGLEGIDHZTIM-SCSAIBSYSA-N	135.004	1.956	50	40	ADGB	
ClC[C@@H]1CO[C@@H](CCl)O1	1676850	UEWOLBDFXLZFTD-RFZPGFLSSA-N	171.023	1.206	50	40	ADGB	
O=C(F)c1ccc([N+](=O)[O-])cc1	3121490	RTFBURLFRXDVOY-UHFFFAOYSA-N	169.111	1.705	50	40	ADGB	
CCCCC/C(C)=N/NC(N)=O	5082753	WJHQTMLTBJCPEQ-JXMROGBWSA-N	171.244	1.611	50	40	ADGB	
O=C(Cl)[C@H]1CCCCO1	12370261	CDKSDHJUTXTPHO-RXMQYKEDSA-N	148.589	1.321	50	40	ADGB	in-vitro
C=C1CC(C(=O)Cl)C1	16124713	DCQFBXFATWSKAA-UHFFFAOYSA-N	130.574	1.718	50	40	ADGB	
COC(=O)N/N=C\c1cccc(O)c1	29764031	HYWDWVLTYQMHDX-POHAHGRESA-N	194.190	1.082	50	40	ADGB	
O=C(O)CN1CCC(CCl)CC1	79390331	NIOJMQLSXOOUGN-UHFFFAOYSA-N	191.658	1.022	50	40	ADGB	
CCOC(=O)/C(C#N)=C\N1CCCC1	5519284	QLAYEEDSEHPARC-HJWRWDBZSA-N	194.234	1.053	50	40	ADGB	
N#CC(C#N)=Cc1ccncc1	12938134	VEURXLCIKUWIPW-UHFFFAOYSA-N	155.160	1.512	50	40	ADGB	
O=c1cc(C2CC2)nc(CCl)[nH]1	87287693	BNCGURBGAWCOPT-UHFFFAOYSA-N	184.626	1.386	50	40	ADGB	
N[C@H](Cc1ccccc1)[C@@H](O)CCl	12504343	YXWOYBQZWSLSMU-ZJUUUORDSA-N	199.681	1.156	50	40	ADGB	
Cc1nc(Cl)cc(C(=O)Cl)n1	39056860	ARSCUXURTSKMQU-UHFFFAOYSA-N	191.017	1.817	50	40	ADGB	
O=C=NCC1CCC1	62822012	BNRZOEZQEJCZET-UHFFFAOYSA-N	111.144	1.122	50	40	ADGB	in-vitro
CC1=C[C@@H](C)[C@H]2C(=O)OC(=O)[C@@H]2C1	100668648	SKPUPCBFIIMALK-BWZBUEFSSA-N	180.203	1.288	50	40	ADGB	
OC[C@H]1CCCN(CCCCl)C1	228940355	FEKANIKYQSKVKL-VIFPVBQESA-N	191.702	1.320	50	40	ADGB	
C=CCOC[C@@H](CCl)OC(C)=O	2046268	SKSIMOUZVAVSDR-MRVPVSSYSA-N	192.642	1.360	50	40	ADGB	
OCCCSSCCCO	2381472	RXURJOBHVPLGQU-UHFFFAOYSA-N	182.310	1.133	50	40	ADGB	
ClC[C@H]1CS1	4262212	XRWMHJJHPQTTLQ-VKHMYHEASA-N	108.593	1.341	50	40	ADGB	in-vitro
Cc1ccc(NC(=O)CCl)cn1	83340980	VIPGGZFVZWMZBS-UHFFFAOYSA-N	184.626	1.567	50	40	ADGB	
C[C@@H]1CCCC[C@@H]1NC(=O)CCl	1461661	SOESMQGNIBIAOH-SFYZADRCSA-N	189.686	1.920	50	40	ADGB	in-vitro
C[C@H]1CCCC/C1=N\NC(N)=O	12603851	ZOMWHULATAXVJE-AJNUETJASA-N	169.228	1.221	50	40	ADGB	
COc1ncnc(OC)c1CCl	95931350	HKASRQXZLWPVHG-UHFFFAOYSA-N	188.614	1.233	50	40	ADGB	
N#CC1=C2CCC[C@H]2SC1=O	5612985	FSPHHRSGVHJGTH-SSDOTTSWSA-N	165.217	1.632	50	40	ADGB	
N/C(CCCCCl)=N\O	6691148	FMXJCHGSRNPJFG-UHFFFAOYSA-N	150.609	1.142	50	40	ADGB	
C[C@@H](Cl)C(=O)NC1(C#N)CCC1	21953483	IZPUZLWTNAIMPQ-ZCFIWIBFSA-N	186.642	1.176	50	40	ADGB	in-vitro
CSc1nccnc1CCl	79438427	XWDLLGLSODGCJR-UHFFFAOYSA-N	174.656	1.937	50	40	ADGB	
COCC[C@@H]1OC[C@@H](CCl)O1	1689214	CRCRELJJFDLPLN-RNFRBKRXSA-N	180.631	1.003	50	40	ADGB	
C[C@@]1(C2CC2)OC[C@H](CCl)O1	1689251	UGAQJABCGAMKCV-JGVFFNPUSA-N	176.643	1.767	50	40	ADGB	
CNc1nc(C)cc(N=C=S)n1	8731112	LTTIZTDICUUZSJ-UHFFFAOYSA-N	180.236	1.561	50	40	ADGB	
O=C=NC(=O)c1ccc(Cl)cc1	19408021	SXXVLHPKDPFUBT-UHFFFAOYSA-N	181.578	1.816	50	40	ADGB	
O=C(Cl)[C@@H]1CCC2(C1)OCCO2	1857794741	PAMGBOVFSYZJRB-ZCFIWIBFSA-N	190.626	1.295	50	40	ADGB	
Cc1sccc1/C=C(\C#N)C(N)=O	5533041	SSHUUTZJLGOCAJ-XBXARRHUSA-N	192.243	1.449	50	40	ADGB	
Cc1cccc([C@@H](Cl)C(N)=O)c1	50978935	RTDPXDNYNKYRQR-MRVPVSSYSA-N	183.638	1.760	50	40	ADGB	
OCc1cccc(CCl)c1O	199555518	FSXBHKOJBNATCX-UHFFFAOYSA-N	172.611	1.623	50	40	ADGB	
CC1(C)C(C=O)=CC[C@H]1CC(N)=O	1612371	YHTWSIZQSHJLBI-ZETCQYMHSA-N	181.235	1.033	50	40	ADGB	
O=C(Cl)Cn1nnc2ccccc21	2537775	RKWXYEPTQGCEIK-UHFFFAOYSA-N	195.609	1.197	50	40	ADGB	
CCCC(=O)NN=C(C)C	5105589	XEQRAGBXXUBCEM-UHFFFAOYSA-N	142.202	1.299	50	40	ADGB	
N#CC(C#N)=Cc1ccccn1	13227926	RQDWBYNQHBRVFJ-UHFFFAOYSA-N	155.160	1.512	50	40	ADGB	
C/C=C/[C@@H](C)CN(N=O)C(N)=O	43761714	SULPVGXAGYVGIT-FCJGRKLLSA-N	171.200	1.261	50	40	ADGB	
O=C1[C@@H]2C=C[C@H](C2)[C@H]1Cl	100354010	VBUNVJYHSWKTGT-HSUXUTPPSA-N	142.585	1.369	50	40	ADGB	
ClC[C@@H]1[C@@H]2CC[C@@H]1NC2	100472557	WMQUGSAVAKRKDS-QYNIQEEDSA-N	145.633	1.223	50	40	ADGB	
C[C@H]1CCCC[C@@H]1NC(=O)CCl	1461660	SOESMQGNIBIAOH-YUMQZZPRSA-N	189.686	1.920	50	40	ADGB	in-vitro
N#CC(C#N)=Cc1cccc(C#N)c1	1625116	KLJAZYOWHGTDAA-UHFFFAOYSA-N	179.182	1.989	50	40	ADGB	
C=C(C)[C@H](C)/C(C)=N/NC(N)=O	4974532	ZQLFIOHXLRYWAX-AJNUETJASA-N	169.228	1.243	50	40	ADGB	
CC1(C)CCNC(=O)[C@@H](Cl)C1	39074566	UQDLTLXNIQARJH-LURJTMIESA-N	175.659	1.530	50	40	ADGB	
N#C/C(Cl)=C/Cl	12405131	NDWDVOQVCRKCDJ-IWQZZHSRSA-N	121.954	1.829	50	40	ADGB	
CCO/C(=C\C#N)C(C)(C)O	5456819	CGDSRTJLODGZIF-ALCCZGGFSA-N	155.197	1.201	50	40	ADGB	
O=C1C=C(c2ccc(F)cc2)C(=O)O1	100026098	NNKSECDWBIVLNL-UHFFFAOYSA-N	192.145	1.293	50	40	ADGB	
CCn1cc(C=C(C#N)C#N)c(C)n1	2800780	ULXWETNAFMEDDD-UHFFFAOYSA-N	186.218	1.642	50	40	ADGB	
CCN(/C=C(\F)C=O)CC	38282064	DBQGWMLUZOCKAE-ALCCZGGFSA-N	145.177	1.338	50	40	ADGB	in-vitro
C[C@H](Cl)[C@H](C)N(C)C	6487480	BAPQFPNXQHWJBX-WDSKDSINSA-N	135.638	1.564	50	40	ADGB	
C[C@@H](Br)CCN	44236516	YCLCLQBXCBOFNA-SCSAIBSYSA-N	152.035	1.119	50	40	ADGB	
NNC(=O)c1cccn1C1CCCC1	223720630	GVNKEDAPMXJLDR-UHFFFAOYSA-N	193.250	1.207	50	40	ADGB	
CSC(=O)N[C@H](C)CCl	5532305	GAEVAKKOUVLOQS-SCSAIBSYSA-N	167.661	1.686	50	40	ADGB	
CN1CCc2cc(N=C=O)ccc21	12370602	ZHBVXJDYCNQFSO-UHFFFAOYSA-N	174.203	1.646	50	40	ADGB	
O=C(Cl)c1cn2[nH]ccc2n1	16124719	CUSNXEZEKDRYIZ-UHFFFAOYSA-N	169.571	1.041	50	40	ADGB	
N#C/C(=C\[C@H]1C[C@H]2C=C[C@@H]1C2)C(N)=O	35880360	IPNONMLKDJECAE-USEUZZHESA-N	188.230	1.134	50	40	ADGB	
C[C@@](O)(CCl)CBr	2510186	FMFMHARQNAZPBB-BYPYZUCNSA-N	187.464	1.371	50	40	ADGB	
O=C(O)c1ccc(CCl)o1	88189686	XGJWKRJQEOSFCO-UHFFFAOYSA-N	160.556	1.717	50	40	ADGB	
NC(=O)N/N=C/C=C1CCCCC1	1599866	NFKDQRDXRGHSLX-YRNVUSSQSA-N	181.239	1.531	50	40	ADGB	
O=C(Cl)OCC1CC1	34767819	CUTUSCCYCWQYPQ-UHFFFAOYSA-N	134.562	1.772	50	40	ADGB	in-vitro
OCCCOCCCCl	39074186	SAWRKIBKAKPLFS-UHFFFAOYSA-N	152.621	1.014	50	40	ADGB	
F[C@@H]1[C@@H](Cl)CC1(F)F	71621218	ZBVGHORAZDEGTE-STHAYSLISA-N	144.523	1.971	50	40	ADGB	
O=C=Nc1cccnc1F	75843879	HWKGLEJNGYYXCL-UHFFFAOYSA-N	138.101	1.188	50	40	ADGB	
COC(=O)/C=C1/CC[C@@H](CCl)O1	90512974	MCWLBTQHLRPUPJ-NGAMADIESA-N	190.626	1.461	50	40	ADGB	
CC(C)(C)NC(=O)C(Cl)Cl	1639997	KFVGMOVXFIJZCM-UHFFFAOYSA-N	184.066	1.705	50	40	ADGB	
Cc1ncsc1C(=O)CCl	83822232	NIRSUSVIAQGOQL-UHFFFAOYSA-N	175.640	1.873	50	40	ADGB	
O=S1(=O)CCC[C@H](CCl)C1	84348980	QQJVSMPQCSJRTE-ZCFIWIBFSA-N	182.672	1.050	50	40	ADGB	in-vitro
CCOC(=O)[C@@H](C)SSC	4262046	DZOQRCWJNNRVPT-RXMQYKEDSA-N	180.294	1.949	50	40	ADGB	endogenous,in-man
O=C(N/N=C\c1ccccc1)C1CC1	31658662	WFMQLZPLQWBLSW-WQLSENKSSA-N	188.230	1.547	50	40	ADGB	
CC1=C(C#N)C(=O)OC1(C)C	509464	NCNIWBWHBLDYKH-UHFFFAOYSA-N	151.165	1.162	50	40	ADGB	
O=C(Cl)c1ccc2[nH]cnc2c1	32021003	KEPSJISIUDGGSI-UHFFFAOYSA-N	180.594	1.942	50	40	ADGB	
CON(C)C(=O)[C@H](Cl)C(C)C	256053845	TWPWCDNMAFIDIA-ZCFIWIBFSA-N	179.647	1.270	50	40	ADGB	
CC[N+](C)(CC)CCl	1590646	ICESZBXXQMWBIB-UHFFFAOYSA-N	136.646	1.669	50	40	ADGB	
N#Cc1cccc(C(=O)N=C=S)c1	35660190	OVKTYQBGGSXELC-UHFFFAOYSA-N	188.211	1.801	50	40	ADGB	in-vitro
N#CC(C#N)=C(N)C(Cl)Cl	100446080	HPOATOCEGXFCRZ-UHFFFAOYSA-N	176.006	1.050	50	40	ADGB	
N#C/C(=C/[C@H]1C[C@H]2C=C[C@H]1C2)C(N)=O	106263021	IPNONMLKDJECAE-VLCKXPBVSA-N	188.230	1.134	50	40	ADGB	
O=C(Cl)C1(C(=O)Cl)CC1	59245619	XBJXTLGNVAYKDY-UHFFFAOYSA-N	166.991	1.297	50	40	ADGB	
O=C(O)C1C(CCl)=C1CCl	1609395	JKQFHRMQUJDIIU-UHFFFAOYSA-N	181.018	1.475	50	40	ADGB	
C[C@H](Cl)[C@@H](C)N(C)C	1730563	BAPQFPNXQHWJBX-NTSWFWBYSA-N	135.638	1.564	50	40	ADGB	
O=C(F)[C@@H](F)Cl	16159208	YKNVBFORMKGBOI-PVQJCKRUSA-N	114.478	1.017	50	40	ADGB	
BrC/C=C/[C@H]1CCOC1	86212678	ZGQSPQWUCQWXOQ-HIXXPVPXSA-N	191.068	1.974	50	40	ADGB	
O=CCCCCl	1681994	DOQLCJMCQWQQHK-UHFFFAOYSA-N	106.552	1.204	50	40	ADGB	in-vitro
N#C[C@@H](O)c1cc(F)c(F)c(F)c1	100911799	IYQZAVUOJTUOHY-SSDOTTSWSA-N	187.120	1.661	50	40	ADGB	
Cc1ccc(NS(=O)(=O)F)cc1	169573855	HHZFAABZPATIDF-UHFFFAOYSA-N	189.211	1.621	50	40	ADGB	
N#CC(C#N)=Cc1cccnc1	104275	JMPHHFYSCUHMAL-UHFFFAOYSA-N	155.160	1.512	50	40	ADGB	in-vitro
N#Cc1cnccc1CBr	71260826	HMOJBXDLLWVAHU-UHFFFAOYSA-N	197.035	1.848	50	40	ADGB	
CCCCN(N=O)C(=O)OCC	5049219	RABAKMVAMFRJLX-UHFFFAOYSA-N	174.200	1.926	50	40	ADGB	
C[S@@](=O)CCCCCN=C=S	15657703	IUUQPVQTAUKPPB-NSHDSACASA-N	191.321	1.638	50	40	ADGB	
CC[C@@H](C)[C@@H](C)/C(C)=N\NC(N)=O	16929755	XEPIXBTTZFZQMM-YWLFFHOCSA-N	185.271	1.713	50	40	ADGB	
COC(=O)O[C@H](C)Cl	34077139	CERXDWLUWLFFEK-GSVOUGTGSA-N	138.550	1.354	50	40	ADGB	in-vitro
N#CSc1nc(Cl)ncc1F	34259019	JOERDQDFDHRQBC-UHFFFAOYSA-N	189.602	1.842	50	40	ADGB	in-vitro
ClCc1nccc(Cl)n1	71617281	STLWHIYGDWYWRH-UHFFFAOYSA-N	163.007	1.869	50	40	ADGB	in-vitro
Cc1ccc(O)c(CCl)n1	85221115	KRTMDCMRXQPVAZ-UHFFFAOYSA-N	157.600	1.834	50	40	ADGB	
ClCC1=CSC2=NCCN12	4344114	UKRYSXRTNXOSCD-UHFFFAOYSA-N	174.656	1.485	50	40	ADGB	in-vitro
CC(=O)O[C@@H]1OCCC[C@@H]1Cl	1684625	DSSYBESPUOIVRI-BQBZGAKWSA-N	178.615	1.293	50	40	ADGB	
CCCCNC(=N)CCl	1733241	ILCIDQVUODBTRV-UHFFFAOYSA-N	148.637	1.592	50	40	ADGB	
C/C=C/C=N/NC(=O)c1ccccc1	5382372	PIUJCPKPWQUSHM-BJFRITFKSA-N	188.230	1.978	50	40	ADGB	
CCC(=O)[C@@H](C)Cl	36455679	ABCRJWMADDBQFJ-SCSAIBSYSA-N	120.579	1.593	50	40	ADGB	in-vitro
C/C(C#N)=C1\Nc2ccccc2NC1=O	104209609	CZNKPMOKUDGGBA-JXMROGBWSA-N	199.213	1.848	50	40	ADGB	
S=C=NCCBr	2528119	SGJVENMTWFTZOJ-UHFFFAOYSA-N	166.043	1.484	50	40	ADGB	in-vitro
CC[C@@H]1CC(=O)NC(SC)=C1C#N	8972989	PAONBOHGSSIWRR-ZCFIWIBFSA-N	196.275	1.631	50	40	ADGB	
N#C[C@H](O)C1(F)CCCC1	100046436	KMCKKEJGFVYHJN-LURJTMIESA-N	143.161	1.153	50	40	ADGB	
N#CC1=C2C=CC(O)=C[C@@H]2OC=C1N	101661821	QQJCNQZQFKTQAI-JTQLQIEISA-N	188.186	1.017	50	40	ADGB	
O=C1CC(c2cccnc2)CC(=O)O1	104574787	BVPNPFSPZNGJRS-UHFFFAOYSA-N	191.186	1.029	50	40	ADGB	
O=[S@@]1CCC[C@H](Br)C1	216657697	WQMKSTDVFKPDJB-YLWLKBPMSA-N	197.097	1.292	50	40	ADGB	in-vitro
CC[C@@H](C)n1cccc1C(=O)NN	223720018	VCEATWIJIBDPQR-SSDOTTSWSA-N	181.239	1.063	50	40	ADGB	
COC(=O)C[C@H](C)Br	5734785	WJYBMWHJTZBYSO-BYPYZUCNSA-N	181.029	1.333	50	40	ADGB	
CC(=O)N1CCC(Cl)CC1	19782894	CJMWFYUQMADABM-UHFFFAOYSA-N	161.632	1.236	50	40	ADGB	
O=C1Cc2cc(CCl)ccc2N1	26516066	BCGSQUVWOGNABS-UHFFFAOYSA-N	181.622	1.920	50	40	ADGB	
CNC(=O)[C@@H](Cl)c1ccccc1	34589534	PCQWDPPCRNFWOZ-QMMMGPOBSA-N	183.638	1.713	50	40	ADGB	in-vitro
CO[C@H]1C(=O)OC(=O)c2ccccc21	103697406	LCDDKARXTUFJBR-MRVPVSSYSA-N	192.170	1.071	50	40	ADGB	
O[C@@H]1C[C@H]2C[C@H]1[C@H](Cl)[C@@H]2Cl	104187209	CBMCRLBLKFWNTK-GKHCUFPYSA-N	181.062	1.602	50	40	ADGB	
ClC[C@@H]1O[C@H]1CCl	1648240	VUSYFNXNYLAECV-IMJSIDKUSA-N	140.997	1.231	50	40	ADGB	
CC(=O)N/N=C/c1ccc(F)cc1	5283463	ITFUNJWKKVSTAB-IZZDOVSWSA-N	180.182	1.296	50	40	ADGB	
CCC(=O)N/N=C(\C)c1ccccc1	7787310	DZYFXFBPLAGLPZ-FMIVXFBMSA-N	190.246	1.937	50	40	ADGB	
C[C@@H](F)Br	100127334	ZVHZPFSWZWSDEN-UWTATZPHSA-N	126.956	1.697	50	40	ADGB	
Cl[C@@H]1C2C[C@H]3C1[C@@H]3C2	103932685	BUZGNAVALTYIOX-LFLSBTFLSA-N	128.602	1.880	50	40	ADGB	
O=C1C[C@@H]2CC[C@@H]1[C@@H]2Cl	104145631	YLRMBQJKJLCKDO-KZLJYQGOSA-N	144.601	1.593	50	40	ADGB	
NC(=O)N(N=O)c1ccccc1	4778128	ZJIKTJCGLLUNIJ-UHFFFAOYSA-N	165.152	1.253	50	40	ADGB	
ClC[C@@H]1CO[C@@H](c2ccco2)O1	5581721	OGZPXGMVUKRUEK-HTRCEHHLSA-N	188.610	1.932	50	40	ADGB	in-vitro
C[C@H](NC(=O)NCCCl)C1CC1	6436986	KGCWFDBUZWCHQB-LURJTMIESA-N	190.674	1.323	50	40	ADGB	
O=C(C#Cc1ccccc1)CCl	34599380	GAOISFBPSVUIIA-UHFFFAOYSA-N	178.618	1.846	50	40	ADGB	in-vitro
O=C=NC(=O)Cc1ccccc1	39192960	SMTUNIMBRXGDKX-UHFFFAOYSA-N	161.160	1.092	50	40	ADGB	
CC(/C=C(/C)O)=C(C#N)C#N	100097496	OTZFSIOFDZFHHJ-CLTKARDFSA-N	148.165	1.812	50	40	ADGB	
Cc1cccc(/C=N/NC(N)=O)c1C	1710768	FDMREJVVAHOHTQ-WUXMJOGZSA-N	191.234	1.306	50	40	ADGB	
N=C(N)CCCCBr	2547090	NVSZRILZXPKLDQ-UHFFFAOYSA-N	179.061	1.488	50	40	ADGB	
C/C(CCCC(C)C)=N\NC(N)=O	4266501	WMGFIULPPGOFAM-DHZHZOJOSA-N	185.271	1.857	50	40	ADGB	
CCN1CC=C(C#N)CC1	62714243	ARZMVLJSZLEIPI-UHFFFAOYSA-N	136.198	1.162	50	40	ADGB	
O=[N+]([O-])[C@@H](Cl)Br	77284838	QUGLTGHXUDTPKJ-PVQJCKRUSA-N	174.381	1.180	50	40	ADGB	in-vitro
O=C(Cl)c1cnc2n1CCCC2	20357974	FRMVSZLMOCZCDY-UHFFFAOYSA-N	184.626	1.598	50	40	ADGB	
CSc1nccc(/C(C=O)=C/O)n1	51971740	UZHKTNYCTBESGD-GQCTYLIASA-N	196.231	1.296	50	40	ADGB	
CCOC(=O)C[C@@H](N=C=O)C(C)C	65335477	RZTXXAXGHIWYHZ-MRVPVSSYSA-N	185.223	1.300	50	40	ADGB	
COC(=O)C1(CBr)CC1	77010707	GPFGVZAQKJPYAT-UHFFFAOYSA-N	193.040	1.335	50	40	ADGB	
CC(=O)[C@@H](Cl)C(=O)C1CCC1	100403746	XJBMOSHSHBJAEP-SSDOTTSWSA-N	174.627	1.552	50	40	ADGB	
Cc1ncc(CCl)cn1	22016720	GHFAUTJRYNSYHR-UHFFFAOYSA-N	142.589	1.524	50	40	ADGB	in-vitro
ClCc1nnc([C@@H]2CCOC2)o1	40941515	GAEIWIRUJRAWDJ-RXMQYKEDSA-N	188.614	1.312	50	40	ADGB	
CC(=O)N1CC[C@H](CCl)C1	71082868	RMJRKYTZDLUMEU-SSDOTTSWSA-N	161.632	1.094	50	40	ADGB	
C[C@H](F)Cl	95707873	YACLCMMBHTUQON-REOHCLBHSA-N	82.505	1.541	50	40	ADGB	
C=NNC(=O)c1ccc(OC)cc1	1680299	DMOMVGBLWXFNAY-UHFFFAOYSA-N	178.191	1.041	50	40	ADGB	
N#CC(C#N)=C1CCCC1	5188349	KAAPBKWCUJTRDV-UHFFFAOYSA-N	132.166	1.904	50	40	ADGB	in-vitro
COC(=O)c1cccc(C(=O)Cl)n1	45792709	RUXIOPUJSQHZPA-UHFFFAOYSA-N	199.593	1.247	50	40	ADGB	in-vitro
N#C[C@H](O)c1ccccc1Cl	100042015	ZECLJEYAWRQVIB-QMMMGPOBSA-N	167.595	1.897	50	40	ADGB	
COC(=N)CCCCl	40448261	METLUNUYKRGGMS-UHFFFAOYSA-N	135.594	1.629	50	40	ADGB	
CC1=C(C#N)C(=C(C#N)C#N)OC1(C)C	73195712	FLMBQNOAWLPZPJ-UHFFFAOYSA-N	199.213	1.937	50	40	ADGB	
C/C=C\[C@H]1OC[C@H](CCl)O1	104372938	PNNAMQJUPDVGPD-QNNCNFPFSA-N	162.616	1.543	50	40	ADGB	
C[C@H](Cl)CNC[C@H](C)Cl	1579091	CUYRBEIHRSEKRC-WDSKDSINSA-N	170.083	1.831	50	40	ADGB	
CCC(CC)C(=O)NN(C)C	1634213	RFGLVBKGRONCKK-UHFFFAOYSA-N	158.245	1.015	50	40	ADGB	
ClC[C@H]1[C@@H]2CC[C@H]1CN2	33376621	WMQUGSAVAKRKDS-XVMARJQXSA-N	145.633	1.223	50	40	ADGB	
N#CSCCNCc1ccccc1	216759639	SRRCKNJFNRPSPI-UHFFFAOYSA-N	192.287	1.990	50	40	ADGB	
CN(N=O)C(=O)NC1CCCCC1	5957077	LPIDGDNUIKEHNW-UHFFFAOYSA-N	185.227	1.642	50	40	ADGB	
CC(C)C(=O)N/N=C/c1cccs1	4734131	UUNCLOYUYWOPJS-UXBLZVDNSA-N	196.275	1.854	50	40	ADGB	
O=CN/N=C\c1ccccc1Cl	31686886	FVPHAIQPSYMHFH-YHYXMXQVSA-N	182.610	1.420	50	40	ADGB	
CC(=O)N1CCC[C@@H]1CCl	32218392	CMMGVXJCLACEGS-SSDOTTSWSA-N	161.632	1.236	50	40	ADGB	
ClCCC1=NCCCN1	104628615	UGGHKXAINPRGAJ-UHFFFAOYSA-N	146.621	1.007	50	40	ADGB	
OCc1ccc(CCl)nc1	104688842	CQTLBXLNMBCWJI-UHFFFAOYSA-N	157.600	1.313	50	40	ADGB	
CCOCCOC(=O)Cl	1845903	BAKGFNOISJEFPX-UHFFFAOYSA-N	152.577	1.398	50	40	ADGB	in-vitro
C=CS[C@@H](CCl)OC(C)=O	5378773	ZOMVUQRJCQCNEW-LURJTMIESA-N	180.656	1.991	50	40	ADGB	
COCCOCCCCl	19421541	QAVPXDOBBYILCX-UHFFFAOYSA-N	152.621	1.278	50	40	ADGB	
O=C(CBr)c1ccc[nH]1	32299308	LNXJNRIRUXVBHU-UHFFFAOYSA-N	188.024	1.592	50	40	ADGB	
Cc1ccc(C)n1/C(C#N)=C(/N)C#N	100133957	XRRBBXCHJLFCNY-MDZDMXLPSA-N	186.218	1.279	50	40	ADGB	
COc1ccc(CCCl)cn1	238384935	GESBLNLSEHUJTR-UHFFFAOYSA-N	171.627	1.872	50	40	ADGB	
C#CC(C)(C)OC[C@H](O)CCl	1564506	ZSDIGBOJTLYGFB-SSDOTTSWSA-N	176.643	1.015	50	40	ADGB	
C/C=C/C=C\C#N	15274132	NYKHMTWWXWMMHN-IAROGAJJSA-N	93.129	1.642	50	40	ADGB	
CCOC(=O)c1ccc(CCl)nc1	34441476	OMVMQZZXXLCHHI-UHFFFAOYSA-N	199.637	1.997	50	40	ADGB	
CCCCOCCl	38250880	NEFNOUUWYACOKP-UHFFFAOYSA-N	122.595	1.999	50	40	ADGB	
CC(C)=NNC(=O)CCN=[N+]=[N-]	223065380	VPZJDESCTQVNNU-UHFFFAOYSA-N	169.188	1.199	50	40	ADGB	
COC(=O)CCCCCN=C=S	3211135	ARBFBXWBDZCPFW-UHFFFAOYSA-N	187.264	1.823	50	40	ADGB	in-vitro
FC1(F)CCN(CCCl)CC1	95761489	NQHIITAHDSZXTN-UHFFFAOYSA-N	183.629	1.956	50	40	ADGB	
Cl[C@H]1[C@@H]2C=C[C@@H](C2)C12OCCO2	1709973	UANZPCUCKJLLMF-CSMHCCOUSA-N	186.638	1.543	50	40	ADGB	
CC[C@@H](C)OC(=O)CCl	1711929	MCUHSYTVMNEJFT-RXMQYKEDSA-N	150.605	1.567	50	40	ADGB	in-vitro
CC(=O)NN(c1ccccc1)C(C)C	36533221	OFQYWXJFFAVUNV-UHFFFAOYSA-N	192.262	1.953	50	40	ADGB	
[C-]#[N+][C@H](C(=O)OC)C(C)(C)C	95698034	URRADRSJZGEQAG-ZCFIWIBFSA-N	155.197	1.493	50	40	ADGB	
O=C1C[C@@H]2CC=CC[C@@H]2C(=O)O1	100490061	QSAUKIGQRHSAQI-BQBZGAKWSA-N	166.176	1.042	50	40	ADGB	
O=C(CCl)c1cccnc1F	143493482	XDIRSJGHIGACAB-UHFFFAOYSA-N	173.574	1.642	50	40	ADGB	
OB(O)[C@H]1C[C@@H]1c1ccccc1Cl	242543547	KFBBMQPRVNONNJ-SFYZADRCSA-N	196.442	1.670	50	40	ADGB	
O=C(N/N=C/c1ccccc1)C1CC1	511179	WFMQLZPLQWBLSW-XYOKQWHBSA-N	188.230	1.547	50	40	ADGB	
CCn1ncc(/C=C/C(=O)Cl)c1C	2549383	FTFAZDYCVNYWQM-SNAWJCMRSA-N	198.653	1.990	50	40	ADGB	
N#CS[C@@H]1CCC[C@H]1O	4777504	GOSILQHUGXGESK-PHDIDXHHSA-N	143.211	1.114	50	40	ADGB	
CC(C)=NNC(=O)c1ccc(N)cc1	5498677	ZTIFBGHXLVUYQV-UHFFFAOYSA-N	191.234	1.394	50	40	ADGB	
ClCc1nnc(CCl)o1	100236284	SLJKGFLQONTCTF-UHFFFAOYSA-N	166.995	1.547	50	40	ADGB	
CO[C@@H]1C(=O)OC(=O)c2ccccc21	103697410	LCDDKARXTUFJBR-QMMMGPOBSA-N	192.170	1.071	50	40	ADGB	
O=C1N[C@H](CC2CCCCC2)C(=O)O1	1772715052	WCJCNOGKIWEEAL-MRVPVSSYSA-N	197.234	1.592	50	40	ADGB	
CC(C)=NNC(=O)c1ccc(F)cc1	381285	AQOCDHMFFLCEKH-UHFFFAOYSA-N	194.209	1.951	50	40	ADGB	
COc1ccc(OC)c(/C=C/C=O)c1	1702969	QODHTNANDXLRSB-ONEGZZNKSA-N	192.214	1.916	50	40	ADGB	
CC12COC(CCCl)(OC1)OC2	41206114	IUSUWHIYSSPTMU-UHFFFAOYSA-N	192.642	1.352	50	40	ADGB	
N#C/C(=C\c1ccco1)C(=O)O	2043254	ZQEYJNCEFQYAPJ-GQCTYLIASA-N	163.132	1.271	50	40	ADGB	in-vitro
CN[C@@H](C)[C@H](C)Cl	6487481	SISHCHWVAAKBNY-WHFBIAKZSA-N	121.611	1.222	50	40	ADGB	
N[C@@H](Cc1ccccc1)[C@H](O)CCl	12504344	YXWOYBQZWSLSMU-VHSXEESVSA-N	199.681	1.156	50	40	ADGB	
ClCCc1cccnc1	31554353	GNTABMURWRWYSV-UHFFFAOYSA-N	141.601	1.863	50	40	ADGB	in-vitro
BrCCC[C@H]1CO1	39233357	ZRRZAIJKJYIGIV-YFKPBYRVSA-N	165.030	1.560	50	40	ADGB	in-vitro
C/C(=N\NC(N)=O)[C@@H]1C[C@@H]2CC[C@@H]1C2	104146882	XTBQFSJDSLVCBZ-RSHZAWMZSA-N	195.266	1.467	50	40	ADGB	
Nc1cc(C=O)cc(CCl)c1O	225721120	QFWAPQPHMFMMCA-UHFFFAOYSA-N	185.610	1.526	50	40	ADGB	
N#CC(C#N)=C1Nc2ccccc2O1	2519534	KTGRMPWZUBNIPJ-UHFFFAOYSA-N	183.170	1.750	50	40	ADGB	
FCCn1nccc1CCl	95098609	ZYWKBWQDIYVBDD-UHFFFAOYSA-N	162.595	1.591	50	40	ADGB	
O=C1[C@H]2CC[C@@H](C2)[C@H]1Br	217625117	GHOZMXZLEMRIAG-HCWXCVPCSA-N	189.052	1.749	50	40	ADGB	
CN1[C@H]2CC[C@@H]1CC(Cl)C2	1584636	WXRBWXUZUHYHQS-IEESLHIDSA-N	159.660	1.850	50	40	ADGB	
C=C(C#N)[C@H](O)c1ccncc1	12480484	QRCHXUGMUUWFOK-VIFPVBQESA-N	160.176	1.195	50	40	ADGB	
COC(CC(C)=C(C#N)C#N)OC	21989897	CTYBHSRNBNLRSA-UHFFFAOYSA-N	180.207	1.359	50	40	ADGB	
C[C@H](Cl)[C@@H](Cl)C#N	100898671	MTDNUACQNXDFAZ-IMJSIDKUSA-N	137.997	1.745	50	40	ADGB	
CCN1CCC/C(=C/C#N)C1	217783064	MGDOGQKKMBWERW-UITAMQMPSA-N	150.225	1.552	50	40	ADGB	
CC[C@H](C)NC(=O)C(Cl)Cl	2043087	YSTAOFWFOZEDRR-BYPYZUCNSA-N	184.066	1.705	50	40	ADGB	
CCO/C=C\C#N	4539218	HUPVIAINOSTNBJ-HYXAFXHYSA-N	97.117	1.060	50	40	ADGB	
C#CC[C@H]1CCCC/C1=N/C(=O)NN	16974776	VAUGQSSWMYOLTP-ILETWAPCSA-N	193.250	1.224	50	40	ADGB	
Cc1cccc(N)c1C(=O)Cl	95704702	OUBDHBIRWWPCTR-UHFFFAOYSA-N	169.611	1.956	50	40	ADGB	
CC(C)CNC(=O)CCCCl	5907852	OBEVTCWEZJXVCM-UHFFFAOYSA-N	177.675	1.778	50	40	ADGB	
[N-]=[N+]=NCCCCN=C=O	34621636	NCMBIEKQPVEVCN-UHFFFAOYSA-N	140.146	1.413	50	40	ADGB	in-vitro
Cl[C@@H]1OCCO[C@@H]1Cl	95866490	ZOZUXFQYIYUIND-ZXZARUISSA-N	156.996	1.163	50	40	ADGB	in-vitro
Br[C@@H]1[C@H]2[C@H]1CC[C@@H]1O[C@@H]12	104270418	XTZBGJAGGUOKGW-UOYQFSTFSA-N	189.052	1.557	50	40	ADGB	
CCn1cc(C)nc1CCl	408715157	KESMXXPCBMOWRO-UHFFFAOYSA-N	158.632	1.950	50	40	ADGB	
O=c1oc(CCl)nc2ccccc12	2661399	KKLTUGCIQRSGAH-UHFFFAOYSA-N	195.605	1.927	50	40	ADGB	
C[Si](C)CCl	195814934	PAJFATIYVLZNFC-UHFFFAOYSA-N	107.636	1.519	50	40	ADGB	
[C-]#[N+]CCCCCC(=O)OC	95686721	MAXHBDDRXUDVIG-UHFFFAOYSA-N	155.197	1.639	50	40	ADGB	
N#C/C(S)=C(/S)C#N	100018917	DMDOIBWPFWJPQJ-ARJAWSKDSA-N	142.208	1.105	50	40	ADGB	in-vitro
COc1cc(N=C=O)ccc1C	12505816	AZZQXLUODGHLOY-UHFFFAOYSA-N	163.176	1.971	50	40	ADGB	in-vitro
CC1(C)CC(=O)C(Cl)C(=O)C1	100015329	VOBIHUAWDXUCPH-UHFFFAOYSA-N	174.627	1.552	50	40	ADGB	
O=S(=O)(O)Sc1ccccc1	1702409	JHWDURQBAHSEAB-UHFFFAOYSA-N	190.245	1.582	50	40	ADGB	
O[C@H](CCl)COc1ccccc1	2045620	HCTDRZMGZRHFJV-MRVPVSSYSA-N	186.638	1.665	50	40	ADGB	in-vitro
CC(=O)C(C#N)=C1Nc2ccccc2N1	18140629	HILDGRNBKLPHNJ-UHFFFAOYSA-N	199.213	1.848	50	40	ADGB	in-vitro
CCOC(=O)N/N=C(/CC)OCC	1647545	UXXBCTUQADDHKA-CLFYSBASSA-N	188.227	1.493	50	40	ADGB	
CC(=O)CCC(=O)OCCCl	1672401	KIHRLAUMCDEDFS-UHFFFAOYSA-N	178.615	1.138	50	40	ADGB	
CC(=O)N(N)c1ccc(F)cc1	66326025	VGQFUMSHRZVWEF-UHFFFAOYSA-N	168.171	1.052	50	40	ADGB	
O=C(Cl)C1CCC(O)CC1	67801579	GMWSLHLSBTUFSI-UHFFFAOYSA-N	162.616	1.303	50	40	ADGB	
N=C(CCl)NCc1cccnc1	1731866	ALZBDIRUQJNNQX-UHFFFAOYSA-N	183.642	1.387	50	40	ADGB	
C[C@H](Cl)C(=O)NCc1ccco1	3316842	RRXXBVRLSOMHEH-LURJTMIESA-N	187.626	1.523	50	40	ADGB	
Cc1ocnc1C(=O)Cl	16124695	KEZILNYHDBBHBM-UHFFFAOYSA-N	145.545	1.362	50	40	ADGB	
COC(=O)c1coc(CCl)c1	57217644	MKTBDDIZMVUFDS-UHFFFAOYSA-N	174.583	1.805	50	40	ADGB	in-vitro
CCC(=O)NC(C#N)=C(Cl)Cl	3137358	KHTPUPOQNGMNNT-UHFFFAOYSA-N	193.033	1.683	50	40	ADGB	
C=C[C@@H](C)C/C(CC)=N/NC(N)=O	5082915	KFZCMIYZANJEKG-UEDIXRFOSA-N	183.255	1.633	50	40	ADGB	
C=CCC[C@@H](O)CCl	85221502	YDIUXTQZSCDIFD-ZCFIWIBFSA-N	134.606	1.552	50	40	ADGB	
CC1(C)CC(O)(C#N)CC(C)(C)N1	97949444	KGVCQNVBXRSVIN-UHFFFAOYSA-N	182.267	1.182	50	40	ADGB	
Cc1nc(N=C=O)c2ccccn12	107458349	DBOUPCHPHOTWDM-UHFFFAOYSA-N	173.175	1.610	50	40	ADGB	
CN(C(=O)CCl)c1ccc(O)cc1	874201	MZTKEEHKIGDIDT-UHFFFAOYSA-N	199.637	1.594	50	40	ADGB	in-vitro
Cc1ncoc1C(=O)Cl	4277260	YPKNOSGIABPXKS-UHFFFAOYSA-N	145.545	1.362	50	40	ADGB	in-vitro
C[C@@H]1C[C@@H]1C(=O)CCl	39054711	HVRRRVQDZJXREN-UHNVWZDZSA-N	132.590	1.450	50	40	ADGB	
OB(O)CCCc1ccccc1	169904763	DFHNKJXEZXIYPW-UHFFFAOYSA-N	164.013	1.092	50	40	ADGB	in-vitro
NNC(=O)N=C1CCCCCC1	333778	WVEGJWJCPNVTGO-UHFFFAOYSA-N	169.228	1.365	50	40	ADGB	
O=CN/N=C\c1cccc2ccccc12	31686890	RUSAJJWCUJPRKR-JYRVWZFOSA-N	198.225	1.920	50	40	ADGB	
COc1ccc([C@@H](O)CCl)cc1	36156510	IXDKUPFFQWYOHD-VIFPVBQESA-N	186.638	1.967	50	40	ADGB	
CCn1nc(C)c(C(=O)Cl)c1C	6125630	XMXNVIFTVJKCBW-UHFFFAOYSA-N	186.642	1.899	50	40	ADGB	
O=C(CCl)NNc1ccccc1	6241236	PBSBMSJRQGIIHB-UHFFFAOYSA-N	184.626	1.369	50	40	ADGB	
O=C(Cl)c1ccon1	12359655	METIWKXXPOVGFE-UHFFFAOYSA-N	131.518	1.054	50	40	ADGB	
CC1(C)C[C@@H](C(=O)CCl)CCO1	12652431	VCSWVXHTMFKZGW-ZETCQYMHSA-N	190.670	2.000	50	40	ADGB	
O=CC1=Cc2cccc(F)c2OC1	75882028	IHVPVDSUCPLRIZ-UHFFFAOYSA-N	178.162	1.800	50	40	ADGB	
Cc1oncc1C(=O)CCl	87224233	RGCCKQTUDIBYLG-UHFFFAOYSA-N	159.572	1.405	50	40	ADGB	in-vitro
Cc1cc(C(=O)CCl)on1	87224294	BLUWWNZOGGQGHO-UHFFFAOYSA-N	159.572	1.405	50	40	ADGB	in-vitro
O=C(Cl)c1ncccc1O	95836260	MKYHWXZCJIAMMY-UHFFFAOYSA-N	157.556	1.166	50	40	ADGB	
O/N=C1\[C@H]2C=C[C@@H](C2)[C@H]1Cl	104100175	OPRCBDGDVYYHHD-ONIMYDHTSA-N	157.600	1.630	50	40	ADGB	
C=C(C#N)[C@@H](O)c1cccnc1	23764	JOTLMTYVEFIXPL-SECBINFHSA-N	160.176	1.195	50	40	ADGB	in-vitro
COc1cccc(C(=O)Cl)c1O	20248533	WRZXTTHIFJBUHH-UHFFFAOYSA-N	186.594	1.780	50	40	ADGB	
CN(C(=O)CCl)C1CCCC1	37084282	HHLXISIEJGSQLW-UHFFFAOYSA-N	175.659	1.626	50	40	ADGB	
CCOC1CC(Br)C1	83822269	YVGAMOVMFISILV-UHFFFAOYSA-N	179.057	1.949	50	40	ADGB	in-vitro
CON(C)C(=O)[C@@H](Cl)C(C)C	256053844	TWPWCDNMAFIDIA-LURJTMIESA-N	179.647	1.270	50	40	ADGB	
CC(C)OC(=O)[C@@H](C)Br	2046410	ODCLWDCSAGRHKS-RXMQYKEDSA-N	195.056	1.721	50	40	ADGB	
CCOCCOCCBr	2510142	UEDIWIFQWRXXJG-UHFFFAOYSA-N	197.072	1.434	50	40	ADGB	
CCCCn1nnnc1CCl	4206627	XQRBJRVTTBHFAJ-UHFFFAOYSA-N	174.635	1.212	50	40	ADGB	in-vitro
O=C(NCCCCl)C(F)(F)F	20495854	PRABUCUNDPBFOB-UHFFFAOYSA-N	189.564	1.294	50	40	ADGB	in-vitro
CC(CCl)(CCl)N=C=O	104516249	MEQZQWBKWGZCAV-UHFFFAOYSA-N	168.023	1.559	50	40	ADGB	
NN[C@@H]1CCCCC[C@@H]1Cl	104563344	GUUFQKHEYOYSDK-NKWVEPMBSA-N	162.664	1.390	50	40	ADGB	
ClC1CSC1	1674496	XCXWYBUEHDEIQV-UHFFFAOYSA-N	108.593	1.341	50	40	ADGB	
O=C(N=C=S)c1ccco1	2528075	ILQPDHJLKUOZTC-UHFFFAOYSA-N	153.162	1.523	50	40	ADGB	in-vitro
Cc1ncc(CCl)[nH]1	34463014	VAVBLSHGHBUHAL-UHFFFAOYSA-N	130.578	1.457	50	40	ADGB	
C[C@@H](Cl)C(=O)Nc1ccccc1O	41673533	WABYYMKNZDQYEM-ZCFIWIBFSA-N	199.637	1.958	50	40	ADGB	
O=C1[C@H]2CC[C@@H](C2)[C@@H]1Cl	100077202	PQRKEKMZLKKQOP-ZLUOBGJFSA-N	144.601	1.593	50	40	ADGB	
C[C@@H](CCC(=O)Cl)C(=O)Cl	116417036	HUAUJXQTUVPKLM-BYPYZUCNSA-N	183.034	1.934	50	40	ADGB	
C[C@]12CCNC[C@H]1[C@@H]2Br	238857019	XSSHURPADRDLAP-ACZMJKKPSA-N	190.084	1.379	50	40	ADGB	in-vitro
CC(C)/C=C(/C#N)C(=O)O	16980693	JYFREZOLRUHBAQ-UTCJRWHESA-N	139.154	1.177	50	40	ADGB	
CCCC[S@](=O)C[C@H](O)CCl	35327307	DDABUWAYGSJPSY-RDDDGLTNSA-N	198.715	1.135	50	40	ADGB	
Cc1nc(C)c(C(=O)CCl)o1	95884097	WTWSJUPQIVNLHS-UHFFFAOYSA-N	173.599	1.713	50	40	ADGB	in-vitro
O=CN/N=C/c1ccc2c(c1)CCC2	1596996	IEJYNVJRKHLPGD-KPKJPENVSA-N	188.230	1.255	50	40	ADGB	
O=C(O)c1cc(CCl)ccc1O	1600180	ZYPFWYRRFZSDEC-UHFFFAOYSA-N	186.594	1.829	50	40	ADGB	
CCN(CC)C[C@@H](C)Cl	2579138	QOHJWGXVMZSTAZ-SSDOTTSWSA-N	149.665	1.956	50	40	ADGB	
CC(=O)NN=C(C1CC1)C1CC1	5411602	CKLQRCPUKMREON-UHFFFAOYSA-N	166.224	1.299	50	40	ADGB	
CCn1ncc2c1CC[C@H](Cl)C2	575424486	LSEJGHISPBKOJS-QMMMGPOBSA-N	184.670	1.999	50	40	ADGB	
CO[C@H](C)CCOC(=O)Cl	33606537	NMDUDAGABXHCGU-RXMQYKEDSA-N	166.604	1.787	50	40	ADGB	
Cc1nnc([C@@H](C)Br)o1	95097273	AJUMIDGKOBEJNN-GSVOUGTGSA-N	191.028	1.834	50	40	ADGB	
FC1(F)C[C@@H]1Br	97436556	UOMKSEBQTJOQJN-REOHCLBHSA-N	156.957	1.789	50	40	ADGB	in-vitro
ClC[C@@H]1C[C@H]2C[C@@H]1[C@H]1O[C@H]21	100200814	HBEJVSJKHSPKGW-QYYLWSOASA-N	158.628	1.649	50	40	ADGB	
Cc1ccc(CNCCCl)o1	199408489	KGHQHLWMWBLNEV-UHFFFAOYSA-N	173.643	1.916	50	40	ADGB	
COC(=O)CSCCCl	1737053	KAOZQKMKOZFDSQ-UHFFFAOYSA-N	168.645	1.131	50	40	ADGB	
CC(C)[C@@H](C#N)C(=O)Cl	231556006	RFEYQFRMEONOSX-RXMQYKEDSA-N	145.589	1.548	50	40	ADGB	
c1coc(Pc2ccco2)c1	2381460	ZAZKRENUXPVYHB-UHFFFAOYSA-N	166.116	1.502	50	40	ADGB	
N#CS/C=C\SC#N	104176009	MNCUCCJMXIWMJJ-UPHRSURJSA-N	142.208	1.886	50	40	ADGB	
CC(=O)OCCCBr	2392192	OQCDPFUVJUOTNX-UHFFFAOYSA-N	181.029	1.335	50	40	ADGB	
CN(C)/C=C(\C#N)C(=O)c1ccco1	2507527	NHZCYLWZVUYWIM-BQYQJAHWSA-N	190.202	1.431	50	40	ADGB	
Nc1cc(CBr)ccn1	35569767	WWBVETAABCTVTI-UHFFFAOYSA-N	187.040	1.559	50	40	ADGB	
[C-]#[N+]Cc1cc(C)ccn1	106563042	WGOHKWYQBJBJII-UHFFFAOYSA-N	132.166	1.809	50	40	ADGB	
C[C@@H]([C@@H](C)Cl)N(C)C	6487362	BAPQFPNXQHWJBX-RITPCOANSA-N	135.638	1.564	50	40	ADGB	
CSC1=C(C#N)[C@@H](C)CC(=O)N1	8995219	HEJNPQQYSRAXEJ-YFKPBYRVSA-N	182.248	1.241	50	40	ADGB	
Nc1ccc(CCl)cn1	35569802	OWWSKDLSOLPVCZ-UHFFFAOYSA-N	142.589	1.403	50	40	ADGB	in-vitro
FC(F)(F)OCCCl	39311179	PRPSNEJCBNKDII-UHFFFAOYSA-N	148.511	1.762	50	40	ADGB	in-vitro
O=C1CC[C@@H](Br)C1	79037666	DDXQOYLMFYTBGW-SCSAIBSYSA-N	163.014	1.503	50	40	ADGB	
C[C@@H](Cl)C(=O)N[C@@H]1CC=CCC1	84066844	XVGQMGGQXUCRJK-HTQZYQBOSA-N	187.670	1.839	50	40	ADGB	
N#C/C(=C\c1cccc(C#N)c1)C(=O)O	1625448	SQFQFXZGRZGITH-BJMVGYQFSA-N	198.181	1.550	50	40	ADGB	
CC(=O)OCCCCCCl	1702500	ZCYVIAZIVJNAMO-UHFFFAOYSA-N	164.632	1.959	50	40	ADGB	
N#CC(C#N)=Cc1nccs1	4542844	QVHFIPMPSLSKPH-UHFFFAOYSA-N	161.189	1.574	50	40	ADGB	
O=C(CCl)c1cscn1	39054821	KRKGGJOSMCYANQ-UHFFFAOYSA-N	161.613	1.565	50	40	ADGB	in-vitro
Cc1ccc([C@H]2NC(=O)OC2=O)s1	1772714817	YGERPGBZRJLLOU-ZCFIWIBFSA-N	197.215	1.364	50	40	ADGB	
CCCCNNC(=O)OCC	1689693	RTKBIZSWBRTODK-UHFFFAOYSA-N	160.217	1.037	50	40	ADGB	
O=C(Cl)/C=C/c1cccnc1	14984332	MBMPKEASGGKFJD-ONEGZZNKSA-N	167.595	1.860	50	40	ADGB	
CC(=O)N/N=C/C1CCCCC1	6363266	DKEPKYWENHAYNU-JXMROGBWSA-N	168.240	1.689	50	40	ADGB	
CCCCN(C)CCC(=O)Cl	32020998	UAUMZNBZDOIDBL-UHFFFAOYSA-N	177.675	1.874	50	40	ADGB	
C=CCNC(=O)CCBr	41675450	MYCIBRVQTGGJKS-UHFFFAOYSA-N	192.056	1.074	50	40	ADGB	
N#C/C=C(\O)C(F)F	101539599	AMWVZAAZXXPFAK-IWQZZHSRSA-N	119.070	1.217	50	40	ADGB	
C[C@@H]1C(Cl)[C@@H]1C	104154311	YXHSATNSCPQKFK-NGQZWQHPSA-N	104.580	1.880	50	40	ADGB	
CC(C)OC(=O)CCBr	32165714	KQNJUTDIDREYGN-UHFFFAOYSA-N	195.056	1.723	50	40	ADGB	
O=C(CCl)c1cc(F)ccc1O	32628268	MXQGROLAGNLEHA-UHFFFAOYSA-N	188.585	1.953	50	40	ADGB	in-vitro
N#Cc1ccc(CC(=O)CCl)cc1	75581512	RYNNISQBGACCHR-UHFFFAOYSA-N	193.633	1.909	50	40	ADGB	in-vitro
N#CC(C#N)=CNc1cccc(C#N)c1	2561697	FAKVWUNYVFLRCB-UHFFFAOYSA-N	194.197	1.901	50	40	ADGB	
C=C(C#N)[C@H](O)c1ccccc1	19835424	SBDMZDGNPLMNDF-JTQLQIEISA-N	159.188	1.800	50	40	ADGB	in-vitro
N#C[C@H]1OCCC[C@@H]1Br	95093151	NXFVONYWTJVWRZ-NTSWFWBYSA-N	190.040	1.452	50	40	ADGB	
CCC[C@H](C)NC(=O)[C@@H](C)Cl	19518960	FBRWSGWUMCNOPN-NKWVEPMBSA-N	177.675	1.919	50	40	ADGB	in-vitro
C/C(C#N)=C(/C)C#N	104515480	DMDHMKZIUNKSBF-AATRIKPKSA-N	106.128	1.370	50	40	ADGB	
N#C/C(=C\[C@@H]1C[C@H]2C=C[C@H]1C2)C(N)=O	106263017	IPNONMLKDJECAE-JYXJVAFASA-N	188.230	1.134	50	40	ADGB	
CC[C@@H](C)COC[C@H](O)CCl	1556622	KUHXPXLFNBIEBC-HTQZYQBOSA-N	180.675	1.649	50	40	ADGB	
N#C/C(=C\C(=O)O)c1ccccc1	8925820	ICKZIDPIMZGODJ-RMKNXTFCSA-N	173.171	1.678	50	40	ADGB	
O=C(CCl)C1CCCC1	22005574	ZKYWWOXZNCTARW-UHFFFAOYSA-N	146.617	1.985	50	40	ADGB	in-vitro
O=C(CCl)c1ncco1	95635252	FGPZFHFICXLPRW-UHFFFAOYSA-N	145.545	1.096	50	40	ADGB	in-vitro
C[C@H](C#N)OCCCCl	1083810978	GXDRBJVYJYFECE-ZCFIWIBFSA-N	147.605	1.544	50	40	ADGB	
Cc1cscc1/C=N/NC(N)=O	334238	AZMICTDHJRBTAV-XNWCZRBMSA-N	183.236	1.059	50	40	ADGB	
S=C=Nc1nccs1	20153799	VLNGQGSQAMGWBD-UHFFFAOYSA-N	142.208	1.877	50	40	ADGB	
C=CN(C=C)C(=O)CCl	95611836	WDCZNKWVCFEWKZ-UHFFFAOYSA-N	145.589	1.341	50	40	ADGB	
C#CC[N+](C)(C)CCBr	22058131	NRJPNMHROBOCTQ-UHFFFAOYSA-N	191.092	1.091	50	40	ADGB	in-vitro
O=C(Cl)CC12CCCN1CCC2	34480080	WPKZJOPVTMJENE-UHFFFAOYSA-N	187.670	1.770	50	40	ADGB	
O=C(NCCCl)c1ccncc1	40972512	IISSXYFIYSFHJO-UHFFFAOYSA-N	184.626	1.050	50	40	ADGB	
Cc1cnc(CBr)nc1	95930364	ZKNZYLOCHAELHS-UHFFFAOYSA-N	187.040	1.680	50	40	ADGB	
Br[C@@H]1[C@@H]2[C@@H]3O[C@@H]3CC[C@@H]12	104270405	XTZBGJAGGUOKGW-BNWJMWRWSA-N	189.052	1.557	50	40	ADGB	
CCN1CCN(CCCCl)CC1	34427701	MSTZFRIFGNWLRQ-UHFFFAOYSA-N	190.718	1.253	50	40	ADGB	
Cl[C@H]1[C@@H]2C=C[C@H](C2)C12OCCO2	104100331	UANZPCUCKJLLMF-PRJMDXOYSA-N	186.638	1.543	50	40	ADGB	
Cc1cccc([C@@H]2NC(=O)OC2=O)c1	1772714649	DONQTIDMNLRAAA-QMMMGPOBSA-N	191.186	1.303	50	40	ADGB	
CC1(C)[C@H](O)[C@H](Cl)[C@@H]2C=C[C@H]1O2	3851533	WFEQHCBMCZMCFE-LXGUWJNJSA-N	188.654	1.318	50	40	ADGB	
CO[C@H](C)CBr	32161730	ULHBRIULGNSYDP-SCSAIBSYSA-N	153.019	1.416	50	40	ADGB	in-vitro
FCCCOCCCl	72265701	MFQSNNWPFMYDPO-UHFFFAOYSA-N	140.585	1.601	50	40	ADGB	
CN(C)c1cc(N=C=O)ccn1	107456538	RFXLDCZKWZVAGV-UHFFFAOYSA-N	163.180	1.115	50	40	ADGB	
CC(C)(C)C(=O)O/N=C(\N)CCl	4280738	VIENVDRNSMYKBJ-UHFFFAOYSA-N	192.646	1.087	50	40	ADGB	
CCCCN(C)CCCl	2510039	NWHPLVDGDPBTTP-UHFFFAOYSA-N	149.665	1.957	50	40	ADGB	
CCCCOC(=O)CCCl	2570344	KRZKQEQBZXWCDJ-UHFFFAOYSA-N	164.632	1.959	50	40	ADGB	in-vitro
[C-]#[N+][C@H](CCSC)C(=O)OC	95713397	SJNRQWGYTLWBBS-ZCFIWIBFSA-N	173.237	1.200	50	40	ADGB	
C[C@@]1(CBr)CCO1	97439031	MCWKEQNNPGRZQO-YFKPBYRVSA-N	165.030	1.560	50	40	ADGB	
O=CC1=CC=CC1	38844650	HPMRWTBJVLFWEO-UHFFFAOYSA-N	94.113	1.072	50	40	ADGB	
O=C1C[C@@H](C2=CCCCC2)C(=O)O1	104336663	XXRNVQUCQOZDIL-QMMMGPOBSA-N	180.203	1.577	50	40	ADGB	
O=C(F)C(F)(F)Cl	5178392	GLIRIYXDZMHXGQ-UHFFFAOYSA-N	132.468	1.314	50	40	ADGB	
CC(C)/C=N/NC(=O)C1CC1	5905463	IAXKQQUTFDLOAE-WEVVVXLNSA-N	154.213	1.154	50	40	ADGB	
CC(F)(F)CCl	1847440	OOXYGJSMTMPTFW-UHFFFAOYSA-N	114.522	1.880	50	40	ADGB	in-vitro
ClC[C@H]1CN2CCC1CC2	2569319	KWJQNPSDSCTDIZ-QMMMGPOBSA-N	159.660	1.567	50	40	ADGB	
Cl[C@@H]1CCCOC1	32175500	GABNFOSTPFAECR-RXMQYKEDSA-N	120.579	1.404	50	40	ADGB	in-vitro
Cc1ncc(C(=O)Cl)s1	34349717	PIQHPMHCFMAJRI-UHFFFAOYSA-N	161.613	1.831	50	40	ADGB	
CO[C@H](C)CCOC(=O)[C@H](C)Cl	1711228	WYURWESHSOIMIC-RQJHMYQMSA-N	194.658	1.582	50	40	ADGB	
CCOC(=O)CCCCCl	2507825	JHPBGAORCOXWNO-UHFFFAOYSA-N	164.632	1.959	50	40	ADGB	
C[C@@]1(CBr)CO1	38282106	KLIGCFPMFRTVFR-SCSAIBSYSA-N	151.003	1.170	50	40	ADGB	
Cc1nn(CCCl)c(C)c1C=O	68592630	KSOQXSFYWPMPHU-UHFFFAOYSA-N	186.642	1.551	50	40	ADGB	in-vitro
O=C1N[C@@H](CC2CCCCC2)C(=O)O1	1772715053	WCJCNOGKIWEEAL-QMMMGPOBSA-N	197.234	1.592	50	40	ADGB	
CC(C)NC(=O)[C@@H](Cl)CCl	2042574	GIXLREPCYUVNGE-YFKPBYRVSA-N	184.066	1.357	50	40	ADGB	
O=C(CCl)C(=O)Nc1ccccc1	3164121	GRBITXFMEHUYIS-UHFFFAOYSA-N	197.621	1.433	50	40	ADGB	
CC(C)C[C@@H](N)C(=O)CCl	4556676	PMNJWFVAVFZNFE-ZCFIWIBFSA-N	163.648	1.168	50	40	ADGB	
N#C/C(=C/[C@H]1CC=CCC1)C(N)=O	11613928	RQQOVNANKCMMTB-HWPCKVLBSA-N	176.219	1.278	50	40	ADGB	
ClCC[C@H]1CO1	39241060	NKWKILGNDJEIOC-BYPYZUCNSA-N	106.552	1.014	50	40	ADGB	
OC[C@@H]1CCCCN1CCCCl	42432475	FKBZPSAJMHSTJQ-VIFPVBQESA-N	191.702	1.462	50	40	ADGB	
O=c1c2ccccc2cnn1CCl	238541061	FHVFERXKLRIVMB-UHFFFAOYSA-N	194.621	1.593	50	40	ADGB	
ClCC1=CCN2CC[C@@H](Cl)[C@H]12	1748967	UPLBFOOWLAZQIY-SFYZADRCSA-N	192.089	1.847	50	40	ADGB	
CCO[C@@H](C)Cl	2029625	URGLIMIKUNFFMT-BYPYZUCNSA-N	108.568	1.608	50	40	ADGB	
ClC[C@H]1CO[C@]2(CCCO2)O1	5175404	LOLKVYWEDNQMDY-NKWVEPMBSA-N	178.615	1.105	50	40	ADGB	
CCCC[C@@H](Br)C(N)=O	39234247	KHIMGLDPWJJWRC-RXMQYKEDSA-N	194.072	1.425	50	40	ADGB	in-vitro
C[C@@H](Cl)c1cnccn1	70026247	ZWKXHANKOPXXJF-RXMQYKEDSA-N	142.589	1.776	50	40	ADGB	in-vitro
C[Si](C)(C)OP(O)O	195803330	SYUQQUMHOZQROL-UHFFFAOYSA-N	154.178	1.049	50	40	ADGB	
O=CC1=CN[C@@H](Cl)C(Cl)=C1	521824921	NSFPTRVGDZPHPA-ZCFIWIBFSA-N	178.018	1.360	50	40	ADGB	
O=C(O)c1ccc(CCl)cn1	98175529	HLIHZKHSOINUMU-UHFFFAOYSA-N	171.583	1.519	50	40	ADGB	
Cc1cc(N=C=S)nn1C	2537538	DJYHJWKHROPPBE-UHFFFAOYSA-N	153.210	1.463	50	40	ADGB	
C[C@H]1C(=O)OC(=O)c2ccccc21	103697355	CHZWYKFYBOPDGU-ZCFIWIBFSA-N	176.171	1.487	50	40	ADGB	
N#CC(C#N)=Cc1ccc[nH]1	164240	TYUOTJYAWYXOSN-UHFFFAOYSA-N	143.149	1.445	50	40	ADGB	
CC(C)COC[C@@H](O)CCl	1556613	OYLSNRGLWVHWNI-ZETCQYMHSA-N	166.648	1.259	50	40	ADGB	
O=C(CCl)NCC1CCC1	37180725	IFFTTXLMPIOZEP-UHFFFAOYSA-N	161.632	1.142	50	40	ADGB	in-vitro
[C-]#[N+][C@@H](C(=O)OC)c1ccccc1	95697982	SKSIHYZCBHLEOB-SECBINFHSA-N	175.187	1.820	50	40	ADGB	
CC(Cc1ccccc1)=NNC(N)=O	245238851	BQHVZAZCRLSVKK-UHFFFAOYSA-N	191.234	1.273	50	40	ADGB	
N#C/C(=C/c1ccc(F)cc1)C(N)=O	524158	WOEWWPQQUQZVHI-YVMONPNESA-N	190.177	1.218	50	40	ADGB	
O=Cc1ccccc1[C@@H](O)C(=O)Cl	22116379	UYKPLMSGXQWXQU-MRVPVSSYSA-N	198.605	1.298	50	40	ADGB	
O=C/C=C/C1CCCC1	75521190	STNAQNGWDXASLM-ZZXKWVIFSA-N	124.183	1.932	50	40	ADGB	
CCCOOC(=O)CCC	78213998	HFNJVFKBRMDUSY-UHFFFAOYSA-N	146.186	1.671	50	40	ADGB	
O=C=N[C@@H]1C[C@H]2CC[C@H]1C2	101617511	HQTBWWAAVGMMRU-BIIVOSGPSA-N	137.182	1.511	50	40	ADGB	in-vitro
O=C1[C@@H](Br)[C@H]2CC[C@@H]1C2	141259991	GHOZMXZLEMRIAG-JKUQZMGJSA-N	189.052	1.749	50	40	ADGB	
N#CSC/C=C\Cl	5046667	KLFSZAVVJVHPTD-UPHRSURJSA-N	133.603	1.953	50	40	ADGB	
C=C1CCC/C(=N\NC(N)=O)C12CC2	16035446	DKMBSTFQBPVFIV-XYOKQWHBSA-N	193.250	1.531	50	40	ADGB	
Cc1cc(Cl)ccc1NC(=O)NN	71507928	COUSYFIBJQZLOY-UHFFFAOYSA-N	199.641	1.644	50	40	ADGB	
CC(C)Cn1cc(C(=O)Cl)cn1	72339151	HJTLUXGLTLUEMN-UHFFFAOYSA-N	186.642	1.918	50	40	ADGB	
N#C[C@@H](O)c1cc2cnccc2o1	218704369	BEFPSNDCZMUFIY-SSDOTTSWSA-N	174.159	1.385	50	40	ADGB	
CC[C@@H](C)NC(=O)CBr	1690657	CNNSAWYIUWTCBH-RXMQYKEDSA-N	194.072	1.296	50	40	ADGB	
COC(=O)[C@@H](Cl)Br	2521582	WIBYPHGWXYLWQX-UWTATZPHSA-N	187.420	1.119	50	40	ADGB	
CC(C)=CCC/C(C)=N/NC(N)=O	4266857	FVRCTJKHYCYGLN-DHZHZOJOSA-N	183.255	1.777	50	40	ADGB	
CCOCCC(=O)OCCCl	1687327	OKZNCQAZXWRJCJ-UHFFFAOYSA-N	180.631	1.195	50	40	ADGB	
CC(=O)O[C@@H]1OCCC[C@H]1Cl	4722393	DSSYBESPUOIVRI-RQJHMYQMSA-N	178.615	1.293	50	40	ADGB	
O[C@H]1C=C[C@@H]2[C@@H]3C[C@H](Cl)[C@@H](C3)[C@@H]12	5049674	QODIEYQPLONVQY-RSMBCMNPSA-N	184.666	1.797	50	40	ADGB	
O=C(CCl)NC(C1CC1)C1CC1	42237532	GHRBQHSEYVRZNP-UHFFFAOYSA-N	187.670	1.530	50	40	ADGB	in-vitro
CSC(=O)N/N=C/c1ccco1	5527646	FJRCWUAHJIWTLK-VMPITWQZSA-N	184.220	1.686	50	40	ADGB	
C[C@H](Br)[N+](=O)[O-]	16968743	AMGDESQTWHNCTP-UWTATZPHSA-N	153.963	1.004	50	40	ADGB	
O=C/C=C/C=C/Br	34588881	WKFJJJAAEKCXJP-ZPUQHVIOSA-N	160.998	1.650	50	40	ADGB	
CO[C@H](C)CCOC(=O)CCl	1707047	QFXLNMRIXUTRPI-ZCFIWIBFSA-N	180.631	1.193	50	40	ADGB	
N#CC1=C(N)N(c2ccccc2)C(=O)C1	3200276	XOIOEPQEOGMHSP-UHFFFAOYSA-N	199.213	1.117	50	40	ADGB	in-vitro
N#C/C(=C\[C@@H]1CC=CCC1)C(N)=O	5610722	RQQOVNANKCMMTB-GTUWVTDSSA-N	176.219	1.278	50	40	ADGB	
N#Cc1ccc(/C=C/C=O)cc1	75543026	RYMCARXOHQPZAX-OWOJBTEDSA-N	157.172	1.770	50	40	ADGB	in-vitro
CCCCOC(=O)CSC#N	1576984	XZTITLBRCIKBCW-UHFFFAOYSA-N	173.237	1.544	50	40	ADGB	
C=C[C@H](C)C/C(CC)=N\NC(N)=O	16929790	KFZCMIYZANJEKG-RPORLEBXSA-N	183.255	1.633	50	40	ADGB	
CC(C)OC(=O)N(N)C(C)C	59202629	QJMUUPBTDWXTRI-UHFFFAOYSA-N	160.217	1.116	50	40	ADGB	
O=C(O)/C=C\CBr	85477360	DOTGZROJTAUYFQ-UPHRSURJSA-N	164.986	1.022	50	40	ADGB	
N#CC1(CBr)CC1	88613677	XWUVFNLWVDQBRJ-UHFFFAOYSA-N	160.014	1.685	50	40	ADGB	in-vitro
O=C(Cl)[C@H]1CCC2(C1)OCCO2	1857794740	PAMGBOVFSYZJRB-LURJTMIESA-N	190.626	1.295	50	40	ADGB	
CCCNC(=O)C(Cl)Cl	1682724	HGGMIQPSSPTGAO-UHFFFAOYSA-N	170.039	1.316	50	40	ADGB	
O=C(CCl)c1cccnc1C(=O)O	1729899	WNLXMZAVHQJLID-UHFFFAOYSA-N	199.593	1.201	50	40	ADGB	
CN(C)Cc1nc(CCl)cs1	2354615	BUDMJAMXOTXJAA-UHFFFAOYSA-N	190.699	1.944	50	40	ADGB	in-vitro
C[C@@H](CCCCl)C(=O)O	4262393	MKACBEDLFQZKTI-YFKPBYRVSA-N	150.605	1.726	50	40	ADGB	
CCOC(=O)N(N=O)[C@@H](C)CC	5599250	VSHPLICZDCRWIT-LURJTMIESA-N	174.200	1.925	50	40	ADGB	
CCCOC(=O)[C@H](Cl)CC	5835480	NZHZYDSYLLWKOK-ZCFIWIBFSA-N	164.632	1.957	50	40	ADGB	
C[C@@H]1CCC/C(=C(/C#N)C(N)=O)C1	252487916	IEINOCUKFHCEOA-BDGYDECCSA-N	178.235	1.502	50	40	ADGB	
ClCC[C@H]1CCCCN1	20216984	KNQRANIYPRMMCI-SSDOTTSWSA-N	147.649	1.757	50	40	ADGB	
O=C(Cl)N1CCC1	34159941	LJPIQCGBOGKQOK-UHFFFAOYSA-N	119.551	1.051	50	40	ADGB	
Cn1nc(CCl)c(C=O)c1Cl	96675738	RQUREFOSKIJKHQ-UHFFFAOYSA-N	193.033	1.625	50	40	ADGB	
FC(F)OCCN=C=S	307563788	CLWLEGVLBRKOMZ-UHFFFAOYSA-N	153.153	1.328	50	40	ADGB	
CC/C=C\C=O	13516251	DTCCTIQRPGSLPT-ARJAWSKDSA-N	84.118	1.152	50	40	ADGB	endogenous,in-man
CCn1nc(C)cc1CCl	72209563	LQMBHZWXIJPYAB-UHFFFAOYSA-N	158.632	1.950	50	40	ADGB	
CCn1ncnc1CCl	78750087	KLWMDJXWPBWTLD-UHFFFAOYSA-N	145.593	1.037	50	40	ADGB	in-vitro
C[Si](C)(C)O[C@]1(C#N)CCCOC1	203475316	BBVSQXHHCGNIHG-VIFPVBQESA-N	199.326	1.911	50	40	ADGB	
NCCCCCBr	1592693	HYMLYXZEQWBTBE-UHFFFAOYSA-N	166.062	1.510	50	40	ADGB	in-vitro
C[C@@]1(C(=O)O)C[C@@H]1Br	16034538	AQAFCWJNUSCJIA-WVZVXSGGSA-N	179.013	1.245	50	40	ADGB	
Cc1ccc(NC(=O)[C@H](C)Cl)nc1	19812484	ACVVTQPBRPJDFZ-ZETCQYMHSA-N	198.653	1.956	50	40	ADGB	
C[C@@H](Cl)C(=O)N[C@H]1CC=CCC1	84066840	XVGQMGGQXUCRJK-SFYZADRCSA-N	187.670	1.839	50	40	ADGB	
C#CCCCC(=O)/C=C/C=O	230492045	YSPMTKWXGONLQR-FNORWQNLSA-N	150.177	1.114	50	40	ADGB	in-vitro
Cc1n[nH]c(C)c1NC(=O)CCl	316380	FLZODFBFXMTSKH-UHFFFAOYSA-N	187.630	1.204	50	40	ADGB	in-vitro
CC(=O)O[C@@H](C)/C=C/C#N	1588418	ULTHKCZQZOGFLG-YUDCMIJISA-N	139.154	1.018	50	40	ADGB	
C[n+]1ccn(C(F)(F)[C@H](F)Cl)c1	70450791	NBTCDAAOTRRIGK-YFKPBYRVSA-N	199.583	1.396	50	40	ADGB	
Cc1n[nH]c(C)c1CCl	88189323	WPUQNHIOAGWDRI-UHFFFAOYSA-N	144.605	1.765	50	40	ADGB	
CC(=O)N/N=C(\C)Cc1ccccc1	4721651	JPRYYHJEGPDIFY-FMIVXFBMSA-N	190.246	1.741	50	40	ADGB	
C#CC[C@H]1CCCC/C1=N\C(=O)NN	104136621	VAUGQSSWMYOLTP-IJTFOSHNSA-N	193.250	1.224	50	40	ADGB	
COc1ccc(/C=C/C#N)nn1	217569418	PQYJLDHNVDTSLN-NSCUHMNNSA-N	161.164	1.022	50	40	ADGB	
CC(=O)[C@H](Cl)C(=O)C1CC1	100041017	NUMZQGFCEWHHCX-LURJTMIESA-N	160.600	1.162	50	40	ADGB	
CC(=O)N(C)/N=N/CCCl	104266683	QEIMBUYAZCMEGX-BQYQJAHWSA-N	163.608	1.071	50	40	ADGB	
Cc1cnc(F)c(C(=O)CCl)c1	199753716	CGSJUOAKHVRDML-UHFFFAOYSA-N	187.601	1.951	50	40	ADGB	
NNC(=O)Nc1ccccc1Cl	167741	GCGJAIHYYAKDOJ-UHFFFAOYSA-N	185.614	1.335	50	40	ADGB	in-vitro
O=[N+]([O-])c1ccnc(CCl)c1	21985730	CSHNLCUQDKMNFC-UHFFFAOYSA-N	172.571	1.729	50	40	ADGB	in-vitro
Cl[C@H]1CCCCN1	31949422	ISQWYHZNUJHVKJ-RXMQYKEDSA-N	119.595	1.325	50	40	ADGB	
C[C@@H](CC(=O)Cl)C(=O)Cl	100761438	XWGXLRRTBBCVMC-VKHMYHEASA-N	169.007	1.543	50	40	ADGB	
O=[N+]([O-])CCCCBr	702793000	YIFGYZRLYMIEMF-UHFFFAOYSA-N	182.017	1.438	50	40	ADGB	
O=C1C(Cl)=CN=C[C@H]1Cl	11757584	PBMSPXWTKREEHG-GSVOUGTGSA-N	163.991	1.328	50	40	ADGB	
Cn1cnc([N+](=O)[O-])c1CCl	26506775	ZADABFJLBASRIB-UHFFFAOYSA-N	175.575	1.067	50	40	ADGB	in-vitro
Cl[C@H]1NC=Cn2cccc21	44136841	GMDJJSUDJGSLNY-ZETCQYMHSA-N	154.600	1.757	50	40	ADGB	
C[Si](C)(C)O/C=C1/CCOC1=O	195775875	UQZPJRHUXCQEAS-SREVYHEPSA-N	186.283	1.669	50	40	ADGB	
[C-]#[N+]CC(=O)OCc1ccccc1	106854092	KEIDMGYNZDOOBR-UHFFFAOYSA-N	175.187	1.649	50	40	ADGB	
NC(=O)[C@@H]1C[C@H]2C[C@@H](Cl)[C@@H]1C2	4974531	BEQJWIYIMVENKH-BDVNFPICSA-N	173.643	1.125	50	40	ADGB	
COC(=O)/C(C#N)=C\C(C)=C\N(C)C	19594260	JOOOLVHLGZPHQT-SYKUMTQPSA-N	194.234	1.075	50	40	ADGB	
Cn1cc(-c2cc(CCl)on2)cn1	20315447	BZDSCXFIECAVFS-UHFFFAOYSA-N	197.625	1.814	50	40	ADGB	
CCCC(=O)CCl	50184054	MGTGUEKJBFTQQW-UHFFFAOYSA-N	120.579	1.594	50	40	ADGB	in-vitro
O=[N+]([O-])c1cc(CCl)[nH]n1	72209668	OAJAURYBXGOTCF-UHFFFAOYSA-N	161.548	1.057	50	40	ADGB	
CC1(C)O[C@@H]1CBr	138790333	KLNAKPRPVCQFAW-SCSAIBSYSA-N	165.030	1.559	50	40	ADGB	
CCOc1nnc(CCl)s1	36379832	ZLAMXDCGUYPQJG-UHFFFAOYSA-N	178.644	1.676	50	40	ADGB	in-vitro
ClCc1nncn1C1CC1	38582616	WGMLTLPSTBIYFC-UHFFFAOYSA-N	157.604	1.352	50	40	ADGB	
CC(C)=NNC(=O)c1ccco1	5377851	DGYKVKNUNXLOIU-UHFFFAOYSA-N	166.180	1.405	50	40	ADGB	
O=C=NC(=O)c1ccc([N+](=O)[O-])cc1	19408019	DRCVWVLUBDJADC-UHFFFAOYSA-N	192.130	1.071	50	40	ADGB	
O=C1[C@@H](Cl)[C@@H]2CC[C@@H]1C2	100077194	PQRKEKMZLKKQOP-PBXRRBTRSA-N	144.601	1.593	50	40	ADGB	
C=C[Si](C)(OC)c1ccccc1	196258598	AQTCEXAZJVCREJ-UHFFFAOYSA-N	178.307	1.841	50	40	ADGB	
O=[S@]1CCC[C@@H](Br)C1	216657737	WQMKSTDVFKPDJB-XRGYYRRGSA-N	197.097	1.292	50	40	ADGB	in-vitro
CCN1CCC[C@H]1CN=C=S	12505337	YXKNCCRAEIDNCW-QMMMGPOBSA-N	170.281	1.574	50	40	ADGB	
O=CC1=COc2ccccc2O1	22204227	IUIIXCRKXKRQTK-UHFFFAOYSA-N	162.144	1.498	50	40	ADGB	
COc1ccccc1NNC(C)=O	32221517	IAHNAHJRZNELLZ-UHFFFAOYSA-N	180.207	1.158	50	40	ADGB	in-vitro
O=C(Cl)c1c[nH]c(=O)c(Cl)c1	34211647	DXPAQTUPQVXLTE-UHFFFAOYSA-N	192.001	1.407	50	40	ADGB	
ClCC1CCOCC1	52170967	DULFMEBLCDFSDB-UHFFFAOYSA-N	134.606	1.652	50	40	ADGB	in-vitro
O=C1C=C(c2ccccc2F)C(=O)O1	103583390	NENXSQJEVCAUSY-UHFFFAOYSA-N	192.145	1.293	50	40	ADGB	in-vitro
Cn1c(Cl)cnc1CCl	4206489	NCJFVBSZDWJWEY-UHFFFAOYSA-N	165.023	1.812	50	40	ADGB	in-vitro
C=C[C@H](C)C/C(CC)=N/NC(N)=O	5082913	KFZCMIYZANJEKG-AHHRJZGPSA-N	183.255	1.633	50	40	ADGB	
NC(=O)COc1cccc(CCl)c1	39947604	JIXVNTLKOZIYEX-UHFFFAOYSA-N	199.637	1.290	50	40	ADGB	in-vitro
C=CCOCCl	78749684	AZAVREKVLRUVRF-UHFFFAOYSA-N	106.552	1.385	50	40	ADGB	in-vitro
CC1=CC[C@H](/C=N/NC(N)=O)CC1	4603317	REWQYAKNSCNNJQ-KIFNTFBYSA-N	181.239	1.387	50	40	ADGB	
C[C@@H]1CCCC/C1=N\NC(=O)CC#N	4923969	CBGKMYKBSRGXEK-WLDSJTMESA-N	193.250	1.582	50	40	ADGB	
C/C(=N\OC(=O)NN)c1cccs1	5517056	RLKQSHXPYLASPX-BJMVGYQFSA-N	199.235	1.072	50	40	ADGB	
Cc1ccc(O)c(NC(=O)CCl)c1	8391416	IUXDQDWFSMRZRM-UHFFFAOYSA-N	199.637	1.878	50	40	ADGB	
N#C[C@@H](O)c1cc(F)ccc1F	59261855	TYDCXXJFXNZRRL-MRVPVSSYSA-N	169.130	1.522	50	40	ADGB	in-vitro
CC(C)C(=NNC(N)=O)C(C)C	4403898	FGPZLEIOVJZZCD-UHFFFAOYSA-N	171.244	1.323	50	40	ADGB	
CC1(CBr)OCCCO1	1732953	AMEHKWRKEOYGHZ-UHFFFAOYSA-N	195.056	1.534	50	40	ADGB	
ClCCn1nccc1C1CC1	96527626	UYCWVJZNVWHHNY-UHFFFAOYSA-N	170.643	1.999	50	40	ADGB	
O=C1C=C(c2cccc(F)c2)C(=O)O1	103583396	YPDRDBHARCMDFU-UHFFFAOYSA-N	192.145	1.293	50	40	ADGB	
S=C=NC[C@@H]1CCCCO1	42821829	PCNTUVQTXYISAZ-ZETCQYMHSA-N	157.238	1.658	50	40	ADGB	in-vitro
[C-]#[N+]C[C@H]1CC[C@H](C(=O)OC)CC1	100493657	PRLGJBMWXPMUBN-DTORHVGOSA-N	181.235	1.885	50	40	ADGB	
C[C@H](Cl)C(=O)OC(C)(C)C	32161330	YXYWJZNXZGYLNO-YFKPBYRVSA-N	164.632	1.955	50	40	ADGB	
C[C@H]1O[C@H]1CCl	38171408	MMTOSBCMFDNOIY-DMTCNVIQSA-N	106.552	1.013	50	40	ADGB	
O=[S@](Cl)C(F)(F)F	100108379	GWBNYWVYPASUBM-SSDOTTSWSA-N	152.524	1.409	50	40	ADGB	in-vitro
[C-]#[N+]CCC(OCC)OCC	104403058	ARUYIJPIIANHIW-UHFFFAOYSA-N	157.213	1.695	50	40	ADGB	
CCOC(=O)C[C](O)CCl	1560407498	HYVWIWPLMOZBJZ-UHFFFAOYSA-N	165.596	1.083	50	40	ADGB	
Cc1ccc(Cl)cc1NC(=O)NN	36947994	CJPXJQZQUCXXTH-UHFFFAOYSA-N	199.641	1.644	50	40	ADGB	
CSCC(=O)Cl	38281958	OWXCYFUNGFTAMS-UHFFFAOYSA-N	124.592	1.115	50	40	ADGB	
C[C@@H](CCl)CN1CCN(C)CC1	70067301	DKGQENSYEBYPNT-VIFPVBQESA-N	190.718	1.109	50	40	ADGB	in-vitro
BrCC[C@@H]1CCCNC1	95079884	VBAALADPLZNCLO-ZETCQYMHSA-N	192.100	1.771	50	40	ADGB	
Cc1ncoc1C(=O)CCl	96373467	JKSWGKLXYCOCDA-UHFFFAOYSA-N	159.572	1.405	50	40	ADGB	
CC1=NO[C@@H](CBr)C1	96529930	XDOIJSYGUFRXPS-RXMQYKEDSA-N	178.029	1.546	50	40	ADGB	
O=C(O)[C@H]1CCCC[C@@H]1Cl	8614817	UOYCVJQBIVUXEK-WDSKDSINSA-N	162.616	1.869	50	40	ADGB	
O=C=NCOc1ccccc1	82164113	CWRWVZHIPVHZMY-UHFFFAOYSA-N	149.149	1.359	50	40	ADGB	
O=C=NCCOc1ccccc1	19785907	SGKMITSKCVYDPL-UHFFFAOYSA-N	163.176	1.401	50	40	ADGB	
Cc1cccc(NC(=O)[C@@H](C)Cl)n1	19812471	YRTGREYCAKROQY-SSDOTTSWSA-N	198.653	1.956	50	40	ADGB	
FC(F)[C@H](F)Cl	90557401	FWAQVJAOVDYHAF-SFOWXEAESA-N	118.485	1.786	50	40	ADGB	
Nc1ncc(N=C=S)s1	95837010	YAYOTDMQCSXLJW-UHFFFAOYSA-N	157.223	1.460	50	40	ADGB	
O=C(OCCCl)C(F)F	1083809098	DWXNPUFSVUSVLF-UHFFFAOYSA-N	158.531	1.034	50	40	ADGB	
Cc1nn(C)c(C(=O)Cl)c1Cl	6253996	BXRFTMCUMITBRU-UHFFFAOYSA-N	193.033	1.761	50	40	ADGB	
N#C/C=C\C(F)(F)F	8655043	LHWSEFCIRYVTLZ-UPHRSURJSA-N	121.061	1.628	50	40	ADGB	
O=C(O)N/N=C\c1ccc(Cl)cc1	31628767	RHNGSXGFUYXVGK-YHYXMXQVSA-N	198.609	1.942	50	40	ADGB	
CN[C@H](C)[C@H](C)Cl	1730561	SISHCHWVAAKBNY-CRCLSJGQSA-N	121.611	1.222	50	40	ADGB	
C[C@H]1CN1SSN1C[C@H]1C	4744266	HYOINPADVXWFGH-XEDAXZNXSA-N	176.310	1.606	50	40	ADGB	
Cc1ccc(C(=O)NCCCl)cc1	2565047	GUKLYUGLYKZGKC-UHFFFAOYSA-N	197.665	1.964	50	40	ADGB	
ClC[C@@H]1COC2(CCCC2)O1	4206483	YIFKYXFYLABVBB-SSDOTTSWSA-N	176.643	1.911	50	40	ADGB	
O[C@H]1CCCN(CCCCCl)C1	43646908	DIZRTJXTNMGPHZ-VIFPVBQESA-N	191.702	1.462	50	40	ADGB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NN)C2	100931805	RUFBPHZVYSLYNR-GZMMTYOYSA-N	194.278	1.359	50	40	ADGB	
CN[C@H](C)[C@@H](C)Cl	6494179	SISHCHWVAAKBNY-RFZPGFLSSA-N	121.611	1.222	50	40	ADGB	
CC1(C)C[C@H](C(=O)CCl)CCO1	12652436	VCSWVXHTMFKZGW-SSDOTTSWSA-N	190.670	2.000	50	40	ADGB	
N#C/C(=C\[C@H]1C[C@H]2C=C[C@H]1C2)C(N)=O	106263026	IPNONMLKDJECAE-WKHGDDCLSA-N	188.230	1.134	50	40	ADGB	
BrC[C@@H]1C[C@@H]2CC[C@H]1O2	215644205	UHZMGDQVYYPBQQ-LYFYHCNISA-N	191.068	1.949	50	40	ADGB	
C[C@]12CCNC[C@@H]1[C@H]2Br	238857020	XSSHURPADRDLAP-QYNIQEEDSA-N	190.084	1.379	50	40	ADGB	in-vitro
CC(C)OC(=O)N(C(C)C)[N+](=O)[O-]	1668630	BTIAFUVGMJRICD-UHFFFAOYSA-N	190.199	1.434	50	40	ADGB	
O=C(NC1CCCC1)C(Cl)Cl	4699940	XFUYABMVVPJCOD-UHFFFAOYSA-N	196.077	1.849	50	40	ADGB	
C=CC(=O)OCCCCCl	104729488	MSZCRKZKNKSJNU-UHFFFAOYSA-N	162.616	1.735	50	40	ADGB	
CC(C)(C)[S@@](=O)/C=N/CCl	407947250	CNGIWRAWUZJMRF-YVFTVSHDSA-N	181.688	1.758	50	40	ADGB	
C=C(C=O)CCC	2004474	RTTWLTLNKLTUJR-UHFFFAOYSA-N	98.145	1.542	50	40	ADGB	
COc1ccccc1[C@H](O)C#N	100912415	UYOPHIQZIDOLKF-MRVPVSSYSA-N	163.176	1.252	50	40	ADGB	
FCC(Cl)CF	2539789	PDMNHCOWNZISJG-UHFFFAOYSA-N	114.522	1.533	50	40	ADGB	
O=C(Cl)c1cn2ncccc2n1	16124725	NITFKJJXGOGIOZ-UHFFFAOYSA-N	181.582	1.108	50	40	ADGB	
CC[C@@H](C)NC(=O)[C@@H](C)Cl	19519240	RECKOKCQSMADRC-PHDIDXHHSA-N	163.648	1.528	50	40	ADGB	in-vitro
Cc1ncsc1C(=O)Cl	20248527	APAGQLRKTYECIT-UHFFFAOYSA-N	161.613	1.831	50	40	ADGB	in-vitro
O=C(Br)C(F)(F)F	33836106	DTJIBVSGNIAPCX-UHFFFAOYSA-N	176.919	1.470	50	40	ADGB	
CC(C)C(=O)N/N=C\c1cccnc1	36107581	WKBVTEWRVNYVOF-GHXNOFRVSA-N	191.234	1.188	50	40	ADGB	
ClC[C@H]1CO[C@@H](c2ccco2)O1	5581698	OGZPXGMVUKRUEK-POYBYMJQSA-N	188.610	1.932	50	40	ADGB	in-vitro
CN(C)c1ccnc(CCl)n1	34267490	AUBFBOVQRTYQQI-UHFFFAOYSA-N	171.631	1.281	50	40	ADGB	
Br[C@@H]1[C@@H]2[C@@H]3O[C@H]3CC[C@@H]12	104270410	XTZBGJAGGUOKGW-IBISWUOJSA-N	189.052	1.557	50	40	ADGB	
C=CC(=O)OCCCCl	104726446	KWCPPCKBBRBYEE-UHFFFAOYSA-N	148.589	1.345	50	40	ADGB	
OOc1cc(F)ccc1F	100499650	WUOOVHABBCIIKL-UHFFFAOYSA-N	146.092	1.817	50	40	ADGB	
N#C/C(=C\c1ccsc1)C(N)=S	377591	FXVPDNOIWIWPSD-XVNBXDOJSA-N	194.284	1.941	50	40	ADGB	
O=C1OCC[C@@H]1CCBr	32156091	IGLXGNWTGHUHHI-YFKPBYRVSA-N	193.040	1.335	50	40	ADGB	in-vitro
O=C(OCCCl)c1ccco1	1703122	QCPJUVPLNDDDDE-UHFFFAOYSA-N	174.583	1.675	50	40	ADGB	
C[C@H](CCl)CC#N	2036620	XRNJHVNFTYNNAO-YFKPBYRVSA-N	117.579	1.775	50	40	ADGB	
O=C(Cl)c1cncc(Cl)n1	39056532	UHYKRNKLQNXGDA-UHFFFAOYSA-N	176.990	1.509	50	40	ADGB	in-vitro
[C-]#[N+]CCCn1ccnc1	95686690	VCYGDSFPHCFBSY-UHFFFAOYSA-N	135.170	1.192	50	40	ADGB	
CC(C)(C)OOC(=O)c1ccccn1	1732650	KMYPHAMHWAHNJN-UHFFFAOYSA-N	195.218	1.969	50	40	ADGB	
CCCc1nc(CCl)no1	20368531	IGQFDWPUPCUBDO-UHFFFAOYSA-N	160.604	1.761	50	40	ADGB	in-vitro
O=C(CCl)N/N=C\c1ccccc1	31749281	VBRGLVUYRZOKSO-XFFZJAGNSA-N	196.637	1.376	50	40	ADGB	
CC/C(=N/NC(N)=O)C1C=COC=C1	17158227	IBTYLCLWOJEKPJ-FLIBITNWSA-N	195.222	1.095	50	40	ADGB	
Cc1cccc(/C=C(\C#N)C(N)=O)c1	33712278	FMWZFCCTKYZOQI-UXBLZVDNSA-N	186.214	1.387	50	40	ADGB	
CSSCC(=O)O	35854844	RAMAFUFQWPVITF-UHFFFAOYSA-N	138.213	1.082	50	40	ADGB	in-vitro
[C-]#[N+]CC(OCC)OCC	100007091	RTKVTNIPVCCCNG-UHFFFAOYSA-N	143.186	1.305	50	40	ADGB	
N#C/C(=C\[C@@H]1C[C@@H]2C=C[C@@H]1C2)C(N)=O	103578556	IPNONMLKDJECAE-HXNNWHEPSA-N	188.230	1.134	50	40	ADGB	
Cc1c(Cl)cccc1C(=O)NN	2580662	IANCHLRZCJQZBU-UHFFFAOYSA-N	184.626	1.252	50	40	ADGB	
CCn1ncc(C(=O)Cl)c1F	95098475	RONGSXXHBMJZRY-UHFFFAOYSA-N	176.578	1.421	50	40	ADGB	
C/C=C/C=C\C=C\C=O	227631020	ZUZGMJKUENNLQL-PJDHVWAZSA-N	122.167	1.874	50	40	ADGB	
CC[C@H]1C=C[C@H](B(O)O)CC1	953010222	DVUAJIGUIDVQML-YUMQZZPRSA-N	154.018	1.206	50	40	ADGB	
C[C@@]1(CO)C[C@H]1Br	22014320	XPVIADXMRUCZDP-UHNVWZDZSA-N	165.030	1.152	50	40	ADGB	in-vitro
COC(=O)C1CCC(N=C=O)CC1	90225709	RBJRMTCRJZVWGG-UHFFFAOYSA-N	183.207	1.054	50	40	ADGB	in-vitro
Cc1cc2c(cc1C)C(=O)OC2=O	100494403	CMQYISATYUYSAC-UHFFFAOYSA-N	176.171	1.614	50	40	ADGB	in-vitro
CC(C)[C@@H]1OC[C@@H](CCl)O1	1677036	JFYZJLWZZMJRLJ-RNFRBKRXSA-N	164.632	1.623	50	40	ADGB	
Nc1nc(N)c2c(CCl)coc2n1	22200304	JLHKOEUGNKWCJW-UHFFFAOYSA-N	198.613	1.126	50	40	ADGB	
Cc1ccnc(C(=O)Cl)c1	39056009	RVRWPUAYKGVZRQ-UHFFFAOYSA-N	155.584	1.769	50	40	ADGB	
CN[C@@H](C)[C@@H](C)Cl	6487365	SISHCHWVAAKBNY-UHNVWZDZSA-N	121.611	1.222	50	40	ADGB	
C=CCNC(=O)[C@@H](C)Br	34534521	CFYKNMBQJUZHJN-RXMQYKEDSA-N	192.056	1.072	50	40	ADGB	
Cc1ccn(CCl)n1	76494857	PACYZGOFAIRWBQ-UHFFFAOYSA-N	130.578	1.388	50	40	ADGB	
CCN1CC[C@H](Br)C1=O	82606464	QMRGQOUTQLPNCD-YFKPBYRVSA-N	192.056	1.002	50	40	ADGB	in-vitro
CC[C@H](Cl)N1CCN(C)CC1	26893345	ASLAFDCWPQBPEH-MRVPVSSYSA-N	176.691	1.209	50	40	ADGB	
CCOC(=O)CC[C@H](C)Cl	34129813	OJAYUEGXOWQYTB-LURJTMIESA-N	164.632	1.957	50	40	ADGB	
O=C1[C@H]2C=C[C@@H](C2)[C@H]1Cl	100354005	VBUNVJYHSWKTGT-HCWXCVPCSA-N	142.585	1.369	50	40	ADGB	
NNC(=O)c1cc2sccc2s1	108027	GLEYHEKHGPYQOB-UHFFFAOYSA-N	198.272	1.566	50	40	ADGB	
N#C/C(=C\N)c1ccccc1	100254613	YWHRJOVPPDURBH-RMKNXTFCSA-N	144.177	1.510	50	40	ADGB	
Cc1cc(N=C=S)cnc1C#N	118694921	VXRLDYFNKZWAHB-UHFFFAOYSA-N	175.216	1.996	50	40	ADGB	
O=C1N[C@H](c2cccs2)C(=O)O1	238586673	MNHDQIFZRXBBJW-RXMQYKEDSA-N	183.188	1.056	50	40	ADGB	
O[C@@H](CCl)CNC1CCCCC1	161523	GTJMFOHODNLXNN-VIFPVBQESA-N	191.702	1.508	50	40	ADGB	
Cl[C@H]1C[C@H]2O[C@H](Cl)C[C@H]2O1	5328450	PZJFLZJWYKVKIT-KAZBKCHUSA-N	183.034	1.694	50	40	ADGB	
O=CC1=CCC=C1	12358630	DQMJLCSIZHIBGF-UHFFFAOYSA-N	94.113	1.072	50	40	ADGB	
OC1CCC(Br)CC1	31880348	GCSDUESLOKFUOP-UHFFFAOYSA-N	179.057	1.685	50	40	ADGB	
N#C/C(=C\c1ccccn1)C(=O)O	19275681	AHAVZSCDURRMBH-FNORWQNLSA-N	174.159	1.073	50	40	ADGB	
CN1C(=O)[C@H](Cl)[C@@H]1c1ccccc1	95883690	SPYZBPDNPFFZQP-BDAKNGLRSA-N	195.649	1.807	50	40	ADGB	in-vitro
C[N+](O)(CCCl)CCCl	1726524	FUJGKDBHBXATKP-UHFFFAOYSA-N	173.063	1.300	50	40	ADGB	
C[C@@H](Cl)[C@@H](C)N(C)C	1730562	BAPQFPNXQHWJBX-PHDIDXHHSA-N	135.638	1.564	50	40	ADGB	
CC(C)(O)/C(=C\C#N)n1ccnc1	5579584	FZAOPQWAGGRTCX-FPYGCLRLSA-N	177.207	1.018	50	40	ADGB	
C[C@H]1CC[C@@H]2C(=O)OC(=O)[C@@H]2C1	95736049	FKBMTBAXDISZGN-LYFYHCNISA-N	168.192	1.122	50	40	ADGB	
ClC[C@H]1OC[C@H](CCl)O1	1676851	UEWOLBDFXLZFTD-WHFBIAKZSA-N	171.023	1.206	50	40	ADGB	
C[C@@H](C(=O)Cl)n1cc(Cl)cn1	47218747	FBUOZHJIIWUJAJ-BYPYZUCNSA-N	193.033	1.863	50	40	ADGB	
[C-]#[N+][C@H](CC(C)C)C(=O)OC	95697991	ZWTPUHSQAWCFFP-SSDOTTSWSA-N	155.197	1.493	50	40	ADGB	
N#C[C@H]1C[C@@](O)(CBr)C1	307443647	ULZIFBHCBQJYNF-IZLXSQMJSA-N	190.040	1.046	50	40	ADGB	
CCc1ccc(/C=N/NC(N)=O)cc1	5674302	JJXWVRZLDHLXQQ-KPKJPENVSA-N	191.234	1.251	50	40	ADGB	
O=C=Nc1cncc(F)c1	95763576	RCIHSVYGNHTAFM-UHFFFAOYSA-N	138.101	1.188	50	40	ADGB	
C[C@H]1CCC[C@H]2C(=O)OC(=O)[C@H]12	100029390	QXBYUPMEYVDXIQ-RRKCRQDMSA-N	168.192	1.122	50	40	ADGB	
CCCCCC[C@H]1NC(=O)OC1=O	100294557	QJGYHALXYMUETE-SSDOTTSWSA-N	185.223	1.592	50	40	ADGB	
Cc1ncc(CCl)c(N)n1	1719385	AMLLQDUJVUQRGA-UHFFFAOYSA-N	157.604	1.106	50	40	ADGB	
N[C@H](Cc1ccccc1)[C@H](O)CCl	12504345	YXWOYBQZWSLSMU-NXEZZACHSA-N	199.681	1.156	50	40	ADGB	
C[C@]1(CBr)CCO1	97439030	MCWKEQNNPGRZQO-RXMQYKEDSA-N	165.030	1.560	50	40	ADGB	
O=C(F)Cl	100036895	OXVVNXMNLYYMOL-UHFFFAOYSA-N	82.461	1.315	50	40	ADGB	
O=C1O[C@@H](Cl)C(Cl)=C1Cl	33835187	PEWMZNOPDLTYGE-GSVOUGTGSA-N	187.409	1.797	50	40	ADGB	
CCOC(C)(C)C(=O)OCCl	79016788	KODYUJRYYSLSBT-UHFFFAOYSA-N	180.631	1.541	50	40	ADGB	
CC(=O)O/C=C\CBr	139516565	JJPZBCGMCATWNR-RQOWECAXSA-N	179.013	1.458	50	40	ADGB	
CC1(C)OB(/C=C\C=O)OC1(C)C	205240673	YVBIZZFCPNAJIA-WAYWQWQTSA-N	182.028	1.373	50	40	ADGB	
C[C@@H]1OC[C@H]1Br	606300605	WAHDZMLPLDMWAX-IUYQGCFVSA-N	151.003	1.169	50	40	ADGB	
NNC(=O)Sc1ccccc1	1704240	HTYWCYNRLOUWEF-UHFFFAOYSA-N	168.221	1.362	50	40	ADGB	
CN(C)CCCCCl	2392232	LYHKQHLOZUTVKA-UHFFFAOYSA-N	135.638	1.567	50	40	ADGB	in-vitro
Nc1ccnc(CBr)c1	35569711	SBXPXMSMQQYPFH-UHFFFAOYSA-N	187.040	1.559	50	40	ADGB	
CC(=O)N/N=C(\C)[C@@H]1C[C@@H]2CC[C@@H]1C2	101419456	ZZCMOVIFHMZOHY-OSUCWDBHSA-N	194.278	1.935	50	40	ADGB	
ClCCC1CCNCC1	20216991	OKFLXXZLKOMXMO-UHFFFAOYSA-N	147.649	1.615	50	40	ADGB	in-vitro
C=CC[C@@H](O)CCl	34596163	RNJUQGWFGIUDIE-RXMQYKEDSA-N	120.579	1.162	50	40	ADGB	
O=c1ccccn1CCCl	34959689	PJWNJWGPRUXBMC-UHFFFAOYSA-N	157.600	1.087	50	40	ADGB	
COC(=O)N(N)c1ccc(F)cc1	39125891	KFRYIYCFHXBKCC-UHFFFAOYSA-N	184.170	1.272	50	40	ADGB	
NNC(=O)c1ccc(C(F)F)cc1	166341380	LCBUKAHTRBAIEM-UHFFFAOYSA-N	186.161	1.228	50	40	ADGB	
O=C(CCl)Nc1cccnc1	225747	FTVOPJWASFGKBY-UHFFFAOYSA-N	170.599	1.259	50	40	ADGB	in-vitro
Cc1ncoc1CCl	3631342	DUTCFYSYEZIRIM-UHFFFAOYSA-N	131.562	1.722	50	40	ADGB	in-vitro
[C-]#[N+]CC(C)(C)C[N+]#[C-]	104406392	FDUMIEUUANHYAI-UHFFFAOYSA-N	122.171	1.851	50	40	ADGB	
CC(=O)OCCC(C)(C)C(=O)Cl	34174960	MXUKLESGHZYISH-UHFFFAOYSA-N	192.642	1.731	50	40	ADGB	
C=C1CC[C@@]2(CC(=O)OC2=O)C1(C)C	103707860	HVVARZVIUNYPTA-NSHDSACASA-N	194.230	1.823	50	40	ADGB	
Fc1ccc(N=C=S)cn1	116130286	IYQUATIPVITFBE-UHFFFAOYSA-N	154.169	1.955	50	40	ADGB	
COC(=O)/C=C/CCBr	1559916	ICTLWQNQOIULKS-DUXPYHPUSA-N	193.040	1.501	50	40	ADGB	
C[C@H](Br)c1cnccn1	59426610	QMMIOALOPQNWJY-YFKPBYRVSA-N	187.040	1.933	50	40	ADGB	
CC(=O)N1CCC[C@H](Cl)C1	71079845	LFIPHGAMSYNZIK-ZETCQYMHSA-N	161.632	1.236	50	40	ADGB	
CCOC(=O)/C(C)=C/C#N	75526817	YXZOQLJDKUWLSU-GQCTYLIASA-N	139.154	1.019	50	40	ADGB	in-vitro
O=C(O)[C@@H]1CC[C@H](Br)C1	4202793	LATBCFLVKUVJLV-UHNVWZDZSA-N	193.040	1.635	50	40	ADGB	
C[C@@H](C#N)CBr	63064666	ARVAJFOYUNZGNL-SCSAIBSYSA-N	148.003	1.541	50	40	ADGB	in-vitro
N#CC1(O)CCC(F)(F)CC1	100623278	OZCPVUQKSCQYOD-UHFFFAOYSA-N	161.151	1.450	50	40	ADGB	
C/C=C(\Cl)C=O	1670683	GMUIHGWBQIUCST-RQOWECAXSA-N	104.536	1.328	50	40	ADGB	
O=C1CCc2cc([N+](=O)[O-])ccc2O1	4962210	GOHGBRHKCJJPJO-UHFFFAOYSA-N	193.158	1.446	50	40	ADGB	in-vitro
O=C(CCl)n1cnc2ccccc21	5729225	KUMNOUQLYFZGJJ-UHFFFAOYSA-N	194.621	1.915	50	40	ADGB	
CC(C)(C)[C@H](Br)C(=O)O	2033563	MJLVLHNXEOQASX-SCSAIBSYSA-N	195.056	1.881	50	40	ADGB	in-vitro
C[C@H](CN)SS[C@H](C)CN	5532523	DRJXRYDPRUIAQD-PHDIDXHHSA-N	180.342	1.062	50	40	ADGB	
CC[C@H]1CC(=O)NC(SC)=C1C#N	8972991	PAONBOHGSSIWRR-LURJTMIESA-N	196.275	1.631	50	40	ADGB	
CCC(=O)[C@@H](C)Br	19843047	VUDTYIUNUSPULX-SCSAIBSYSA-N	165.030	1.749	50	40	ADGB	in-vitro
N#C/C(Cl)=C(\N)C(F)(F)F	33417061	ISDYYBUDSBPDEL-NSCUHMNNSA-N	170.521	1.481	50	40	ADGB	
C[C@@H]1CC[C@H]2C(=O)OC(=O)[C@@H]2[C@@H]1C	100494248	JWTFMUFMDHYWDD-WCTZXXKLSA-N	182.219	1.368	50	40	ADGB	
COc1cccc2c1C=C(C=O)CO2	14983152	GYZDPWCXCAHLIB-UHFFFAOYSA-N	190.198	1.670	50	40	ADGB	
C=C(C=O)OCc1ccccc1	21998761	DUWRSVDDDWAILK-UHFFFAOYSA-N	162.188	1.916	50	40	ADGB	
CCn1ccc(CBr)n1	76499771	XZEMCPKLGZXGBA-UHFFFAOYSA-N	189.056	1.798	50	40	ADGB	
O=C1CC(c2ccsc2)CC(=O)O1	100492053	IYSMRBVHYHVDND-UHFFFAOYSA-N	196.227	1.695	50	40	ADGB	
CC(=O)N/N=C(/C)[C@H]1C[C@H]2CC[C@H]1C2	105281409	ZZCMOVIFHMZOHY-DRGOECQESA-N	194.278	1.935	50	40	ADGB	
CO[Si](C)(CCCC#N)OC	195755137	YSEVGVGBHWFTIF-UHFFFAOYSA-N	173.288	1.655	50	40	ADGB	
OC(CCl)(CCl)CCl	1577166	DGXYLTBOUTWFAZ-UHFFFAOYSA-N	177.458	1.434	50	40	ADGB	
C[C@@H](Cl)C(Cl)(Cl)C=O	1587875	OXVISHZELPRKFQ-GSVOUGTGSA-N	175.442	1.987	50	40	ADGB	
C[C@H](N=C=S)[C@H]1CCCO1	35735989	AZSLONXMXZZZTL-NKWVEPMBSA-N	157.238	1.657	50	40	ADGB	in-vitro
Cc1cc(NC(=O)CCl)on1	160836	XXWIBXGRFWHVCP-UHFFFAOYSA-N	174.587	1.160	50	40	ADGB	in-vitro
O=C(F)C(F)(F)Br	4334582	REOFZGQDJKOKFI-UHFFFAOYSA-N	176.919	1.470	50	40	ADGB	
O=C1CCC[C@H](Br)C1=O	100640392	WTKNTVZMJPXZPR-BYPYZUCNSA-N	191.024	1.072	50	40	ADGB	in-vitro
CC(=O)N/N=C/c1ccccc1Cl	3164568	XAIOBIFFQQPEOC-IZZDOVSWSA-N	196.637	1.810	50	40	ADGB	
C[C@@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@H]2CC1	104362729	QKZZIJHSQURDMO-SDCKUUTBSA-N	192.214	1.288	50	40	ADGB	
O[C@@H]1CCC[C@@H]1Br	5134666	BQVWZYQFAVLQKE-CRCLSJGQSA-N	165.030	1.295	50	40	ADGB	
CCCC(=O)NN(C)c1ccccc1	3163110	BQPADRRIQGROLU-UHFFFAOYSA-N	192.262	1.954	50	40	ADGB	
CC(C)(C)OC(=O)CC(=O)CCl	6661605	DVOUIKQENBFPRS-UHFFFAOYSA-N	192.642	1.526	50	40	ADGB	in-vitro
CC(C)(C#N)C(=O)Cl	59545743	QLNMVRAEFLKXRU-UHFFFAOYSA-N	131.562	1.302	50	40	ADGB	
N[C@H]1CCC[C@H]1Cl	5185216	ZRECJZKXOKWRRT-UHNVWZDZSA-N	119.595	1.105	50	40	ADGB	in-vitro
N#C/C(=C\c1ccncc1)C(=O)O	19879061	XIBRCMWUYZYKFI-VMPITWQZSA-N	174.159	1.073	50	40	ADGB	
O=c1oc2ccccc2n1CCl	495003	VYZIKOLDCUZRNV-UHFFFAOYSA-N	183.594	1.791	50	40	ADGB	
C/C(=C\C=N\NC(N)=O)C(C)(C)C	13404694	VLNLSRFAYSJAKG-YXJPLFFZSA-N	183.255	1.633	50	40	ADGB	
Cc1nc(C)c(C(=O)Cl)o1	39056142	UXTURJHEFJOGTJ-UHFFFAOYSA-N	159.572	1.670	50	40	ADGB	in-vitro
N#CCC[C@@H](Cl)CC#N	104515451	QPTHKESVLVWVSE-ZCFIWIBFSA-N	142.589	1.811	50	40	ADGB	
OCCCOCCOCCCCl	228981407	JXYZOJZJAVBXLI-UHFFFAOYSA-N	196.674	1.031	50	40	ADGB	
CC1=NO[C@H](CCl)C1	39234576	RDSKTLOJQCMZQD-YFKPBYRVSA-N	133.578	1.390	50	40	ADGB	
Cc1ccc(C2=CC(=O)OC2=O)cc1	103583386	UXWOQYZTAOWVGX-UHFFFAOYSA-N	188.182	1.462	50	40	ADGB	
CC(C)COC(=O)[C@H](C)Cl	2572129	AEEGJNJYJCGJFZ-LURJTMIESA-N	164.632	1.813	50	40	ADGB	
[C-]#[N+][C@@H](C(=O)OC)C(C)(C)C	95698035	URRADRSJZGEQAG-LURJTMIESA-N	155.197	1.493	50	40	ADGB	
CC(C)n1cc(C(=O)Cl)cn1	40543083	UIXCWJIYHCTUEK-UHFFFAOYSA-N	172.615	1.843	50	40	ADGB	
O=C=NC1CC=CC1	71372408	LGVOMWADJDNSQE-UHFFFAOYSA-N	109.128	1.041	50	40	ADGB	in-vitro
CC(=O)N[N+](C)(C)Cc1ccccc1	1761891	FKCSZUWAUBGQLA-UHFFFAOYSA-O	193.270	1.314	50	40	ADGB	
ClCOCCl	4202480	HRQGCQVOJVTVLU-UHFFFAOYSA-N	114.959	1.396	50	40	ADGB	in-vitro
O[C@H]1CCCC[C@@H]1CCl	4976367	UTAROSANKCOAPY-RQJHMYQMSA-N	148.633	1.776	50	40	ADGB	
ClC[C@H]1CO[C@H](c2ccco2)O1	5581879	OGZPXGMVUKRUEK-XPUUQOCRSA-N	188.610	1.932	50	40	ADGB	in-vitro
CCC[C@H](Cl)C(=O)OCC	32175565	ZAOIIUSDMKVQJW-LURJTMIESA-N	164.632	1.957	50	40	ADGB	in-vitro
Cc1ncnc(C)c1CCl	238502562	JILTXLNPLRAXPR-UHFFFAOYSA-N	156.616	1.832	50	40	ADGB	
Cc1ccsc1/C=N/NC(N)=O	1695821	VULPZLSSGFJLAZ-RUDMXATFSA-N	183.236	1.059	50	40	ADGB	
C[C@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@H]2CC1	104362727	QKZZIJHSQURDMO-LITAXDCLSA-N	192.214	1.288	50	40	ADGB	
C/C=C(\C=O)CC	2016532	IQGZCSXWIRBTRW-UTCJRWHESA-N	98.145	1.542	50	40	ADGB	
O[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1Cl	4280491	QMEJABBJPKHUJS-WNJXEPBRSA-N	146.617	1.385	50	40	ADGB	
O=C(Cl)c1cccnc1S	34574940	IEOCQXBIBWJRGD-UHFFFAOYSA-N	173.624	1.749	50	40	ADGB	
O=C(O)c1coc(C(=O)CCl)c1	57218436	PPAQBKZLWGHNAC-UHFFFAOYSA-N	188.566	1.399	50	40	ADGB	in-vitro
N#C/C=C/CCN1CCCCC1	104513903	KRFCGVIJSPQRBR-HNQUOIGGSA-N	164.252	1.942	50	40	ADGB	
BrCCN1CCC1	306280795	USQPEMGVLIWPAC-UHFFFAOYSA-N	164.046	1.087	50	40	ADGB	
N#CC1=C2C=CC=CN2CCC1=O	332915	VOZHLFHMYFBQML-UHFFFAOYSA-N	172.187	1.122	50	40	ADGB	
Cc1cnc(C(=O)Cl)s1	39056237	JSLOJDYATUONSR-UHFFFAOYSA-N	161.613	1.831	50	40	ADGB	
Cc1cccc(C=C(C#N)C#N)n1	113834221	VFEGHFOAIQSFSX-UHFFFAOYSA-N	169.187	1.821	50	40	ADGB	
CO[Si](C)(C)CCCN(C)C	196754996	BNNQAWRZJYZWDX-UHFFFAOYSA-N	175.348	1.790	50	40	ADGB	
CC1=C[C@@H](Br)OC1=O	34540613	FKOULKPQMBAJDG-BYPYZUCNSA-N	176.997	1.211	50	40	ADGB	in-vitro
CC(=O)O[C@H]1[C@@H]2CC[C@@H]1C[C@H]2Cl	100002818	FLVGIVYKWBKLOD-FNCVBFRFSA-N	188.654	1.955	50	40	ADGB	
O=C(Cl)c1ccc(O)cc1O	13481425	AJKGBJQEFCGNJD-UHFFFAOYSA-N	172.567	1.477	50	40	ADGB	
N#C/C(=C\C=C\c1ccccc1)C(N)=O	12408421	XAJGXVJASRQCKD-VCABWLAWSA-N	198.225	1.635	50	40	ADGB	
ClC[C@@H]1C[C@@H]2C[C@H]1[C@H]1O[C@H]21	100200818	HBEJVSJKHSPKGW-OZRXBMAMSA-N	158.628	1.649	50	40	ADGB	
C=CC(Cl)Cl	2034732	VRTNIWBNFSHDEB-UHFFFAOYSA-N	110.971	1.976	50	40	ADGB	in-vitro
CC(=O)Oc1ccc([N+](=O)[O-])c(C)c1	77994736	ZANBTPPDVPZODR-UHFFFAOYSA-N	195.174	1.829	50	40	ADGB	
Fc1cccnc1N=C=S	113705684	PMYOFAJXAVIMSW-UHFFFAOYSA-N	154.169	1.955	50	40	ADGB	
C[C@H](O)CCCBr	115032750	NUSDREZUSSKAOJ-YFKPBYRVSA-N	167.046	1.542	50	40	ADGB	
CCOC(=O)C/C(C)=C/C#N	2580739	WMCPTBJPTGUIFX-QPJJXVBHSA-N	153.181	1.409	50	40	ADGB	in-vitro
C[C@H](NC(=O)CCl)c1ccccn1	35690853	KFOJZRCKOKBZDN-ZETCQYMHSA-N	198.653	1.498	50	40	ADGB	
COC(=O)[C@@H](Cl)[C@@H](C)Cl	100948278	KJZMAXQPXRBYDC-DMTCNVIQSA-N	171.023	1.394	50	40	ADGB	
CC(=O)C(CCl)C(C)=O	104075871	PSCBRYJSVMXPPM-UHFFFAOYSA-N	148.589	1.019	50	40	ADGB	
[C-]#[N+]Cc1cccc(C)n1	106563048	XIAGUBSCFPUJDY-UHFFFAOYSA-N	132.166	1.809	50	40	ADGB	
CC(=O)O[C@@H](C)[C@H](C)Br	1726437	UAENTLSAGQVMDD-WHFBIAKZSA-N	195.056	1.721	50	40	ADGB	
BrCC12C3C4C5C3C1C5C42	196540442	YIEKXCRPVQXQFV-UHFFFAOYSA-N	197.075	1.749	50	40	ADGB	
O=N[C@@H]1CC=C[C@@H]1Cl	5004375	UTHQJHAEGGCDJB-CRCLSJGQSA-N	131.562	1.689	50	40	ADGB	
C/C(=N\NC(N)=O)C1CCC(C)CC1	16951616	LXVFXTIBUDCFOP-XYOKQWHBSA-N	197.282	1.857	50	40	ADGB	
CN(C)/C=C(/C=O)Cc1ccccc1	69476408	XCFSOIDTZWNRHP-FMIVXFBMSA-N	189.258	1.874	50	40	ADGB	
CC[C@H](C)N(N[C@H](C)CC)C(N)=O	1571306	XDSTVECCCKTFEX-SFYZADRCSA-N	187.287	1.469	50	40	ADGB	
PC(Cl)Cl	106111791	AWYDVYYDVPFOMZ-UHFFFAOYSA-N	116.915	1.623	50	40	ADGB	
C[C@@H](N=C=O)C(=O)OC(C)(C)C	4267132	IQFKFEXZGHIDLM-ZCFIWIBFSA-N	171.196	1.052	50	40	ADGB	
O=C(Cl)c1cocn1	34264575	TWUFZSMUDNLRFT-UHFFFAOYSA-N	131.518	1.054	50	40	ADGB	
CCO/C=C(\C=O)CC	39213265	GBMZQRPFWXTRNJ-SREVYHEPSA-N	128.171	1.516	50	40	ADGB	
CCC(C(=O)Cl)C(=O)Cl	100015244	IPOVOSHRRIJKBR-UHFFFAOYSA-N	169.007	1.543	50	40	ADGB	
NNC(=O)CCCc1cccs1	19264421	VHGARKVXCIXDSP-UHFFFAOYSA-N	184.264	1.061	50	40	ADGB	in-vitro
C[C@H](Cl)CCCO	39298329	PHOLXMKOIBAQOE-YFKPBYRVSA-N	122.595	1.386	50	40	ADGB	
O=C(Cl)c1c(O)cc(O)cc1O	83189971	UGIRCPLQQLCEFG-UHFFFAOYSA-N	188.566	1.182	50	40	ADGB	
O=C(CCl)[C@@H]1CCCCO1	34115423	FMSSLEJLVMFYLB-ZETCQYMHSA-N	162.616	1.363	50	40	ADGB	
CCCCS(=O)(=O)CCl	35325361	WVRZNIKIYQPXQM-UHFFFAOYSA-N	170.661	1.398	50	40	ADGB	
O=C1O[C@@H](C(=O)Cl)c2ccccc21	39057098	XYKAJXOSGYGAMQ-SSDOTTSWSA-N	196.589	1.664	50	40	ADGB	
ClCc1cn[nH]c1	45672775	CSRWSPHRKUSDRE-UHFFFAOYSA-N	116.551	1.149	50	40	ADGB	
C[C@@H](Br)C(=O)N1CCC1	72207568	ICHGSJQQCAERIO-RXMQYKEDSA-N	192.056	1.002	50	40	ADGB	
ClCc1cocn1	82523313	VUCSUGAHPSQTLD-UHFFFAOYSA-N	117.535	1.413	50	40	ADGB	in-vitro
C[C@@H](C#N)OCCCl	104726588	RQAGCJNTCCDSCB-YFKPBYRVSA-N	133.578	1.154	50	40	ADGB	
CO[C@@H]1OC(C#N)=C[C@H](C)[C@H]1C(C)=O	4267702	QJXRDFWSAAEJOM-JMOVZRAMSA-N	195.218	1.238	50	40	ADGB	
O=C(CCCl)Nc1ccc(O)cc1	13560831	QMHVIXPPSYYGJY-UHFFFAOYSA-N	199.637	1.960	50	40	ADGB	
O[C@@H]1CCCCN1CCCl	199540026	JJZBYCSVTNSURY-SSDOTTSWSA-N	163.648	1.030	50	40	ADGB	
CC[C@@H](C)/C(C)=N\NC(N)=O	17160506	DWIRBWNEVXLQMC-ZOWGJHEZSA-N	157.217	1.077	50	40	ADGB	
CCOC(=N)CCBr	71976822	HGNSVBUEIFVREX-UHFFFAOYSA-N	180.045	1.785	50	40	ADGB	
CCN1CC[C@@H](Cl)C1	82433938	WDBPDIQNBCWYOY-ZCFIWIBFSA-N	133.622	1.319	50	40	ADGB	
O=C=Nc1c(Cl)ncnc1Cl	238525871	CXLOTMDVVLUQKB-UHFFFAOYSA-N	189.989	1.751	50	40	ADGB	
N#CC1(NC(=O)CCl)CCCC1	3394103	UVKBLHXZVPGUPL-UHFFFAOYSA-N	186.642	1.178	50	40	ADGB	in-vitro
CCCn1cnnc1CCl	83601966	TZFBKFDKSPCFAS-UHFFFAOYSA-N	159.620	1.427	50	40	ADGB	
N#CSc1cc(C(=O)O)ccc1N	3045406	KQFLVUSDAWTRNT-UHFFFAOYSA-N	194.215	1.540	50	40	ADGB	
C[C@H]1CCCC/C1=N\NC(=O)CC#N	4923975	CBGKMYKBSRGXEK-IJTFOSHNSA-N	193.250	1.582	50	40	ADGB	
CC(=O)N[C@@H]1CCCC[C@@H]1Cl	1712118	FDJBPALZTFVDEV-JGVFFNPUSA-N	175.659	1.673	50	40	ADGB	
O=C(O)CN1CCC[C@@H](CCl)C1	79390329	NFELZMLBTSKUMY-ZETCQYMHSA-N	191.658	1.022	50	40	ADGB	
O=C(CCl)c1cc(O)cc(O)c1	82005402	ASZDQGFVJIMRRQ-UHFFFAOYSA-N	186.594	1.519	50	40	ADGB	
CC(=O)O[C@@H](Cl)C(F)(F)F	97436596	KHESZRSDKBCDFS-GSVOUGTGSA-N	176.521	1.677	50	40	ADGB	
O=C(Cl)[C@H]1C[C@@H]2C=C[C@@H]1C2	100001635	HXYXVFUUHSZSNV-QYNIQEEDSA-N	156.612	1.964	50	40	ADGB	
C[C@H](NC(=O)CCl)c1ccco1	8155942	YYZFRJQVAFEVHC-LURJTMIESA-N	187.626	1.696	50	40	ADGB	
C[C@]12CCNC[C@H]1[C@H]2Br	238857022	XSSHURPADRDLAP-XVMARJQXSA-N	190.084	1.379	50	40	ADGB	in-vitro
O=C=N[C@@H]1C[C@@H]1c1ccccc1	4522591	DYUXVJAFBUZREW-NXEZZACHSA-N	159.188	1.878	50	40	ADGB	in-vitro
O=N[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1Cl	4769235	OMCKTTAXCXTOCT-BNHYGAARSA-N	157.600	1.935	50	40	ADGB	
CC(=O)N/N=C(\C)c1ccc(F)cc1	5725224	PWIGUBQQCMMRBQ-KPKJPENVSA-N	194.209	1.686	50	40	ADGB	
CSC(=NC=C(C#N)C#N)SC	6175066	ZWPTWLJOPAVOOI-UHFFFAOYSA-N	197.288	1.999	50	40	ADGB	
COC(=O)[C@H](N=C=O)c1ccccc1	33373161	SHKLHQANVPYACZ-SECBINFHSA-N	191.186	1.237	50	40	ADGB	
ClCOCOCCl	103525128	XJEXEHVVOJVZMN-UHFFFAOYSA-N	144.985	1.370	50	40	ADGB	
CC(=O)N/N=C/c1ccccc1C	5548935	XMNVQBSHBSASNN-YRNVUSSQSA-N	176.219	1.465	50	40	ADGB	
O=C(CCCl)N1CCCCC1	5725576	MBALNTIFBNPOTI-UHFFFAOYSA-N	175.659	1.628	50	40	ADGB	in-vitro
O=C(Cl)c1cnc(Cl)nc1	39116675	JUYQWJULYXCBAV-UHFFFAOYSA-N	176.990	1.509	50	40	ADGB	in-vitro
Cc1nc(N)ccc1CCl	72224116	LQJPVIAEMFJEQH-UHFFFAOYSA-N	156.616	1.711	50	40	ADGB	
COC(=O)/C(C#N)=C1\CCSC1	80591	RCOYMKATAQYOSH-VOTSOKGWSA-N	183.232	1.116	50	40	ADGB	
N[C@@H](C(=O)O)[C@H](Cl)c1ccccc1	2169187	OJVPYIWDIVFKHJ-HTQZYQBOSA-N	199.637	1.378	50	40	ADGB	
ClCn1cc(Cl)cn1	2552485	LXKMEOQFIAJJHC-UHFFFAOYSA-N	150.996	1.733	50	40	ADGB	in-vitro
C[C@H](Cl)C(=O)NCC(F)(F)F	4200415	PKRNHFORYFCZOX-VKHMYHEASA-N	189.564	1.292	50	40	ADGB	in-vitro
CCCC[C@H](N=C=S)C(=O)OC	4268888	VUAHMTCGCWAEQT-ZETCQYMHSA-N	187.264	1.821	50	40	ADGB	in-vitro
C/C(C=C(C#N)C#N)=C\C(C#N)C#N	4510837	YEOJKUYNLISWAC-KRXBUXKQSA-N	182.186	1.570	50	40	ADGB	
CCCOC(=O)[C@@H](C)Cl	5835465	XVDQGLUGZORASO-RXMQYKEDSA-N	150.605	1.567	50	40	ADGB	in-vitro
Cc1cc(NC(=O)[C@@H](C)Cl)on1	9156381	DMJOCQUVYRWOHI-RXMQYKEDSA-N	188.614	1.549	50	40	ADGB	in-vitro
C[C@H](N=C=S)C1CC1	35733666	NEMNTRVXFPBRSJ-YFKPBYRVSA-N	127.212	1.888	50	40	ADGB	in-vitro
CN1CCC[C@H](Br)C1	67176028	SPSSCLLGUVGJMB-LURJTMIESA-N	178.073	1.476	50	40	ADGB	in-vitro
C[C@@]12C(=O)OC(=O)[C@@H]1[C@H]1C=C[C@H]2CC1	105049706	QKZZIJHSQURDMO-UGYAYLCHSA-N	192.214	1.288	50	40	ADGB	
N#CC1=C(C2CC2)NC(=O)CC1	1402644	MGMYSBWAVLEQDM-UHFFFAOYSA-N	162.192	1.084	50	40	ADGB	
ClC1C2C=CC1C=C2	1767560	UIHVXVCUGFNPTE-UHFFFAOYSA-N	126.586	1.966	50	40	ADGB	
CCOC(=O)N/N=C1/C[C@H]2C=CC[C@H]12	4150405	WFQZHIOGLASSOE-FNKULYRWSA-N	194.234	1.685	50	40	ADGB	
C/C=N\NC(=O)COc1ccccc1	4652639	JWJBLESBTIXRDP-FUQNDXKWSA-N	192.218	1.187	50	40	ADGB	
CC[C@@H]1OC[C@@H]([C@H](Cl)CCl)O1	4747874	JXORXCHTDGPZDQ-DSYKOEDSSA-N	199.077	1.984	50	40	ADGB	
O[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1Cl	257353313	QMEJABBJPKHUJS-AXMZGBSTSA-N	146.617	1.385	50	40	ADGB	
CC(=O)N[C@@H]1C[C@@H](C)C(C)=C(C#N)O1	4267447	TZRJVOJBZVNRDG-LDWIPMOCSA-N	194.234	1.303	50	40	ADGB	
Cc1ccccc1/C=C(/C#N)C(N)=O	5620044	PGUHSAAPEZYJIO-POHAHGRESA-N	186.214	1.387	50	40	ADGB	
ClCc1cn2ccncc2n1	26253001	SKJIVBIGHKSAHU-UHFFFAOYSA-N	167.599	1.468	50	40	ADGB	
Nc1ncc(C(=O)Cl)cc1Cl	34284646	FMAMLCCFSOHTEZ-UHFFFAOYSA-N	191.017	1.696	50	40	ADGB	
CCn1cc(C(=O)CCl)c(C)n1	2731988	MEOSTJKUDFUYHH-UHFFFAOYSA-N	186.642	1.633	50	40	ADGB	
CC1(C)O[C@H]1CCl	5663960	CHKXVLMZDALGOS-BYPYZUCNSA-N	120.579	1.403	50	40	ADGB	
N#CCC(=O)N/N=C\c1ccccc1	31623432	INMVSZQSMSATPX-WQLSENKSSA-N	187.202	1.050	50	40	ADGB	
N#CC12CC1(CBr)C2	136823239	WWQJBSVCUBKRKG-UHFFFAOYSA-N	172.025	1.685	50	40	ADGB	
CC[C@H](C)NC(=O)CBr	2044092	CNNSAWYIUWTCBH-YFKPBYRVSA-N	194.072	1.296	50	40	ADGB	
C=CC[C@@H]1CCCC/C1=N/NC(N)=O	104255358	UHANQJBFFFOYMT-BNAPCTMISA-N	195.266	1.777	50	40	ADGB	
N#CC(=C1SCS1)[N+](=O)[O-]	1571936	NOKRHONZSZUEHQ-UHFFFAOYSA-N	174.206	1.393	50	40	ADGB	
CC(=O)N/N=C/c1ccc(C)o1	3165538	WZWUZIGHJZOIEY-WEVVVXLNSA-N	166.180	1.058	50	40	ADGB	
ClC[C@@H]1CN2CCC1CC2	8406506	KWJQNPSDSCTDIZ-MRVPVSSYSA-N	159.660	1.567	50	40	ADGB	
Nc1ncnc2cc(CCl)ccc12	16696665	GGUBGJHROIMMNE-UHFFFAOYSA-N	193.637	1.951	50	40	ADGB	
O=S1(=O)[C@H]2CC[C@@H](C2)[C@@H]1Cl	104137103	FZVDKDDTYDXMPW-HCWXCVPCSA-N	180.656	1.148	50	40	ADGB	
C=CCN1C=CC=CC1=C(C#N)C#N	257173389	LTUNALRPLQOEIO-UHFFFAOYSA-N	183.214	1.859	50	40	ADGB	
O=C(NCCCl)Nc1cccnc1	12351844	GHKZUTAGOUFZGD-UHFFFAOYSA-N	199.641	1.442	50	40	ADGB	in-vitro
Cc1nc(N)sc1CCCl	13207954	QPQCVWCKOPRCAM-UHFFFAOYSA-N	176.672	1.815	50	40	ADGB	
O[C@@H]1CCCN(CCCCl)C1	42470244	MUNUUSYTXATJMQ-MRVPVSSYSA-N	177.675	1.072	50	40	ADGB	
Br[C@@H]1CC12CC2	95829984	PCOQWADEUQYEKD-SCSAIBSYSA-N	147.015	1.934	50	40	ADGB	
O/N=C1/[C@H]2C=C[C@H](C2)[C@H]1Cl	5031316	OPRCBDGDVYYHHD-IMCDURDISA-N	157.600	1.630	50	40	ADGB	
COC(=O)/C(C#N)=C\c1ccsc1	5742027	BBWRETCASAWRII-YWEYNIOJSA-N	193.227	1.828	50	40	ADGB	
N#C/C(=C/c1cccc(C#N)c1)C(=O)O	6511589	SQFQFXZGRZGITH-YHYXMXQVSA-N	198.181	1.550	50	40	ADGB	
C/C(=C\C#N)CCl	22054708	BSJPXSSFMNEOQV-GORDUTHDSA-N	115.563	1.695	50	40	ADGB	in-vitro
O=C1O[C@H](Cl)C(Cl)=C1Cl	33835186	PEWMZNOPDLTYGE-VKHMYHEASA-N	187.409	1.797	50	40	ADGB	
S=C=NCCc1cccnc1	37718549	UNNRVGYIWGQTGD-UHFFFAOYSA-N	164.233	1.727	50	40	ADGB	in-vitro
O=C(CCl)N1C2CCC1CC2	64874288	NPMBNVMGPGJSOC-UHFFFAOYSA-N	173.643	1.379	50	40	ADGB	
C=CCOCCCl	4203523	PZNYRERWHNMQFH-UHFFFAOYSA-N	120.579	1.428	50	40	ADGB	in-vitro
O=C=Nc1ccnc(N2CCCC2)c1	95763564	LGUQMUGMMLNLGX-UHFFFAOYSA-N	189.218	1.649	50	40	ADGB	
Cc1ccc([C@@H]2NC(=O)OC2=O)s1	1772714816	YGERPGBZRJLLOU-LURJTMIESA-N	197.215	1.364	50	40	ADGB	
Nc1ccc(N=C=S)cc1C(=O)O	160245	VWOZNPKBNJRSES-UHFFFAOYSA-N	194.215	1.701	50	40	ADGB	
ClC(Cl)C1=NCCO1	100027331	FRSCTGCNUCVOAC-UHFFFAOYSA-N	153.996	1.219	50	40	ADGB	
O[C@@H](CCl)CNCc1ccccc1	158359	XNPBVLLNKJHQAO-JTQLQIEISA-N	199.681	1.376	50	40	ADGB	
Cc1ccccc1NC(=O)N(C)N	1870730	INSXLJOZERRPDY-UHFFFAOYSA-N	179.223	1.332	50	40	ADGB	
NC(=O)c1ccc(N=C=S)cc1	19840561	JEOVSZUEMCUDSC-UHFFFAOYSA-N	178.216	1.520	50	40	ADGB	in-vitro
O=C(Cl)c1cn2cccnc2n1	20357973	LVYQNNRMWXBIPB-UHFFFAOYSA-N	181.582	1.108	50	40	ADGB	
N#Cc1ccc(CN=C=O)cc1	62822058	BBTZABNGCRVJCS-UHFFFAOYSA-N	158.160	1.394	50	40	ADGB	
[C-]#[N+]CC1CCOCC1	106166113	NRMHHHYBZXJNPG-UHFFFAOYSA-N	125.171	1.332	50	40	ADGB	
CCCC[C@H](Cl)C(=O)O	2539665	OMPRMWFZHLNRQJ-YFKPBYRVSA-N	150.605	1.869	50	40	ADGB	
C[C@H](Cl)C(=O)Nc1cccc(O)c1	12016195	XWEYYSWPZLLVOO-LURJTMIESA-N	199.637	1.958	50	40	ADGB	
C[C@H](Cl)[C@H](Cl)C#N	100898669	MTDNUACQNXDFAZ-IUYQGCFVSA-N	137.997	1.745	50	40	ADGB	
[C-]#[N+]Cc1cnccc1C	106563033	MAUSXEAXZVJTIB-UHFFFAOYSA-N	132.166	1.809	50	40	ADGB	
C[C@H](CCCCl)C(=O)O	4262394	MKACBEDLFQZKTI-RXMQYKEDSA-N	150.605	1.726	50	40	ADGB	
[N-]=[N+]=NCCBr	196739073	MVVZAQVHFWFYTM-UHFFFAOYSA-N	149.979	1.692	50	40	ADGB	
CCN1C(=O)CCC(C=O)=C1Cl	238267053	ACRUMGRJABUIGZ-UHFFFAOYSA-N	187.626	1.278	50	40	ADGB	
N#CC(C#N)=Cc1ccc(C#N)cc1	68746	UUKLIKUNCGVVHN-UHFFFAOYSA-N	179.182	1.989	50	40	ADGB	
O=C(CCl)OCCCl	1675721	XPUCYTFPMSEFIN-UHFFFAOYSA-N	156.996	1.007	50	40	ADGB	
COc1ccccc1N(N=O)C(C)=O	4975078	LYVMKXLGOFCHBG-UHFFFAOYSA-N	194.190	1.730	50	40	ADGB	
COC(=O)[C@@H](SC)[C@H](C)Cl	5515650	PARKCHHWTGDSSD-WHFBIAKZSA-N	182.672	1.518	50	40	ADGB	
O=C1Nc2ccccc2[C@@H]1Cl	26189213	WTARYLJJYFWAJJ-ZETCQYMHSA-N	167.595	1.919	50	40	ADGB	
C[Si](C)(C)OC[C@H](O)CCl	205147312	NPDJQPWVRRDNTB-ZCFIWIBFSA-N	182.723	1.438	50	40	ADGB	in-vitro
O=C=Nc1ncn2ccccc12	225746215	OAZXTPVZNLVPRE-UHFFFAOYSA-N	159.148	1.302	50	40	ADGB	
O=C=NC(=O)c1cccc([N+](=O)[O-])c1	39250093	OISURQQTGOWXAJ-UHFFFAOYSA-N	192.130	1.071	50	40	ADGB	
ClCc1nnc2ccccn12	71863986	WAKBTKMCEHZSKR-UHFFFAOYSA-N	167.599	1.468	50	40	ADGB	
Cc1cccc(NC(=O)CCl)n1	559403	KHVOLPBRLWGWFL-UHFFFAOYSA-N	184.626	1.567	50	40	ADGB	in-vitro
Cl[C@H]1C[C@@H]2C[C@H]1[C@H]1CNC[C@H]21	4722716	CCQQUGZIOGKATA-ABXGFROZSA-N	171.671	1.469	50	40	ADGB	
ClCC1=CCN2CC[C@@H](Cl)[C@@H]12	5182221	UPLBFOOWLAZQIY-HTQZYQBOSA-N	192.089	1.847	50	40	ADGB	
CC1=C[C@H](Br)OC1=O	34540611	FKOULKPQMBAJDG-SCSAIBSYSA-N	176.997	1.211	50	40	ADGB	in-vitro
O=C1C=C(Oc2ccccc2)C(=O)O1	103700905	SOCXMARUCADWTD-UHFFFAOYSA-N	190.154	1.033	50	40	ADGB	
C=C/C=N/NC(=O)c1ccccc1	1684303	FIAJMMJGXLVZFN-DHZHZOJOSA-N	174.203	1.588	50	40	ADGB	
CC(C)[C@@](C)(C#N)NC(=O)CCl	3278093	VHALIRAGKZTXCA-MRVPVSSYSA-N	188.658	1.280	50	40	ADGB	in-vitro
CCc1noc([C@H](C)Cl)n1	12505710	BWOGFLPPYSALHT-BYPYZUCNSA-N	160.604	1.932	50	40	ADGB	in-vitro
ClCc1nnc(-c2ccncc2)o1	21949933	VIBQYSAJDBMEAL-UHFFFAOYSA-N	195.609	1.870	50	40	ADGB	
Cc1cccc(C)c1NC(=O)NN	36948250	LQBLFMCUKOQGSG-UHFFFAOYSA-N	179.223	1.299	50	40	ADGB	
N#C[C@H](O)C1CCCCC1	100073308	JLNKJTJSIQKWEU-QMMMGPOBSA-N	139.198	1.451	50	40	ADGB	in-vitro
O=C1C[C@H]2CC=CC[C@H]2C(=O)O1	100490066	QSAUKIGQRHSAQI-RNFRBKRXSA-N	166.176	1.042	50	40	ADGB	
O=C1NC[C@H](CBr)S1	14951206	SBLHKCAPCNGEQB-VKHMYHEASA-N	196.069	1.206	50	40	ADGB	
CCCCOCCNC(=O)CCl	36379797	PUFYPMPHTLDFEF-UHFFFAOYSA-N	193.674	1.158	50	40	ADGB	in-vitro
CC(=O)O[C@H](C)/C=C/C#N	1588420	ULTHKCZQZOGFLG-FCJGRKLLSA-N	139.154	1.018	50	40	ADGB	
CC(=O)N1CCC[C@@H](Cl)C1	71079847	LFIPHGAMSYNZIK-SSDOTTSWSA-N	161.632	1.236	50	40	ADGB	
CN1C(=O)[C@@H](Cl)[C@H]1c1ccccc1	95883687	SPYZBPDNPFFZQP-DTWKUNHWSA-N	195.649	1.807	50	40	ADGB	in-vitro
[C-]#[N+]Cc1ccncc1C	106563016	AUZCFWOWQQYAOA-UHFFFAOYSA-N	132.166	1.809	50	40	ADGB	
COC(=O)/C(C#N)=C\c1cccnc1	5248330	IXOVSRSOFHWFMR-UITAMQMPSA-N	188.186	1.162	50	40	ADGB	
O=C(NCCCl)Nc1ccncc1	12350886	AMFLVHLPLULRRP-UHFFFAOYSA-N	199.641	1.442	50	40	ADGB	in-vitro
COc1ccncc1N=C=S	218687759	VAZGOCAEYUHLJL-UHFFFAOYSA-N	166.205	1.825	50	40	ADGB	
Cl[C@H]1CCSC1	95889628	FYJORLSZDFEGRK-BYPYZUCNSA-N	122.620	1.731	50	40	ADGB	
O[C@H](CCl)c1nc2ccccc2[nH]1	91975	JIPNJBGVSHUMOO-MRVPVSSYSA-N	196.637	1.835	50	40	ADGB	in-vitro
CCC(CC)NC(=O)[C@H](C)Cl	19488720	ZOJCNUBERQBDEU-LURJTMIESA-N	177.675	1.919	50	40	ADGB	in-vitro
COc1nccnc1CCl	79438446	SDOIKZFEVRYOQH-UHFFFAOYSA-N	158.588	1.224	50	40	ADGB	
C[Si](C)(C)OCCCN	169990535	VTBPVFUOJWSMHY-UHFFFAOYSA-N	147.294	1.187	50	40	ADGB	in-vitro
CCOC(=O)/C(C#N)=C(\C)C1CC1	1709081	NWCKWGBYAROXNR-VQHVLOKHSA-N	179.219	1.800	50	40	ADGB	
NC(=O)N/N=C\c1ccc(Cl)cc1	31623941	RCWJOUWRVQTCSW-WZUFQYTHSA-N	197.625	1.342	50	40	ADGB	
N#C[C@@]1(O)CCC12CCCCC2	606249591	DUDGTGXBNPWIAZ-JTQLQIEISA-N	165.236	1.985	50	40	ADGB	
N#C/C(=C/C=C\c1ccccc1)C(N)=O	5159551	XAJGXVJASRQCKD-XGBXBTFKSA-N	198.225	1.635	50	40	ADGB	
CCCCOC(=O)[C@H](C)Cl	5419979	KATNUXHENWPMQJ-LURJTMIESA-N	164.632	1.957	50	40	ADGB	in-vitro
Cc1noc(N)c1SC#N	12372272	LOPRWIISVYKWFQ-UHFFFAOYSA-N	155.182	1.138	50	40	ADGB	
CC(C)CCc1ccc(C(=O)NN)[nH]1	226025506	WJHITXGOEJKPOK-UHFFFAOYSA-N	195.266	1.207	50	40	ADGB	
CC(C)(C)NC(=O)CCCCl	5901092	QCDJWWBIBDDMEE-UHFFFAOYSA-N	177.675	1.920	50	40	ADGB	
CC(C)[C@H](Br)C=O	38251157	PYXPYXVGFLQQIS-RXMQYKEDSA-N	165.030	1.605	50	40	ADGB	in-vitro
CCC/C=C\C[C@H]1CC(=O)OC1=O	100443471	VWXVGDSPDMSWFP-LGYSABEFSA-N	182.219	1.823	50	40	ADGB	
C/C=C(/Cl)C=O	2043284	GMUIHGWBQIUCST-DUXPYHPUSA-N	104.536	1.328	50	40	ADGB	
CC[C@H](Cl)C(=O)Cl	5227373	KVQJVAOMYWTLEO-VKHMYHEASA-N	140.997	1.769	50	40	ADGB	
ClCCCc1cc[nH]n1	34516815	VJSOUZMIPKZMFE-UHFFFAOYSA-N	144.605	1.581	50	40	ADGB	
Cc1ncc([C@@H](O)C#N)s1	100085537	PPKQRWFPHNHQFI-YFKPBYRVSA-N	154.194	1.009	50	40	ADGB	
O=C(Cl)[C@@H]1CC[C@H]1C(=O)Cl	100350976	UKHMRFDNOROHOX-QWWZWVQMSA-N	181.018	1.543	50	40	ADGB	
CCOC1=NCC[C@H]1Br	238255280	VQOAELACPCCQFB-RXMQYKEDSA-N	192.056	1.589	50	40	ADGB	
COC(=O)N/N=C/c1cccc(O)c1	492089	HYWDWVLTYQMHDX-UXBLZVDNSA-N	194.190	1.082	50	40	ADGB	
NNC(=O)/C=C/c1ccc(Cl)cc1	5750156	DOEGIQCUZASDTB-ZZXKWVIFSA-N	196.637	1.343	50	40	ADGB	
N#C/C=C\c1ccco1	17376753	ZHKAQNFBQHPERX-IWQZZHSRSA-N	119.123	1.816	50	40	ADGB	
CN1CCC[C@H](Cl)C1	37629557	NISITZDNUGPQFO-LURJTMIESA-N	133.622	1.319	50	40	ADGB	
O=C(Cl)c1ccc([N+](=O)[O-])cn1	39056826	VZYCZLWEPUPSRW-UHFFFAOYSA-N	186.554	1.369	50	40	ADGB	
CCCc1nnsc1C(=O)Cl	75835534	UNPYOJIGSGWYHY-UHFFFAOYSA-N	190.655	1.870	50	40	ADGB	
O=C(Cl)OCC1CCOCC1	90397021	RTLJEJIZQVVBJA-UHFFFAOYSA-N	178.615	1.788	50	40	ADGB	
CC[C@@H](C)COC[C@@H](O)CCl	1556624	KUHXPXLFNBIEBC-SFYZADRCSA-N	180.675	1.649	50	40	ADGB	
CCCCNC(=O)C(Cl)Cl	1576993	JBYXKEJXXFUJKU-UHFFFAOYSA-N	184.066	1.706	50	40	ADGB	
N#C[C@H](O)c1cccc([N+](=O)[O-])c1	8383140	IBMWJEGPSVVIOM-QMMMGPOBSA-N	178.147	1.152	50	40	ADGB	
CC(=O)O/C=C/CBr	34583060	JJPZBCGMCATWNR-DUXPYHPUSA-N	179.013	1.458	50	40	ADGB	
N#CC(C(=O)NC1CC1)=C1CCCC1	1459231	BMSXWBPRVSBRBY-UHFFFAOYSA-N	190.246	1.659	50	40	ADGB	
CC(C)C(=O)F	2560301	FSQOYWQCIXSBNP-UHFFFAOYSA-N	90.097	1.139	50	40	ADGB	
CN(C)P(=O)(CCl)N(C)C	3202694	WQGIRAFNTFMWDQ-UHFFFAOYSA-N	184.607	1.499	50	40	ADGB	
CCC/C=C\C=O	13507863	MBDOYVRWFFCFHM-PLNGDYQASA-N	98.145	1.542	50	40	ADGB	endogenous,in-man
C[C@@]1(CBr)CCOC1	85052861	XPQOXNXJHMCUCI-LURJTMIESA-N	179.057	1.808	50	40	ADGB	
OB(O)CCCC1CCCCC1	198970074	GTBWNHHUOFZPCS-UHFFFAOYSA-N	170.061	1.820	50	40	ADGB	
C[C@@H](Cl)N1CCCC1=O	165978927	UOXFNEVCLNPRLP-YFKPBYRVSA-N	147.605	1.194	50	40	ADGB	
CC1(C)COC(=O)[C@@H]1Cl	4537263	FRFUMKKJWDDRMI-BYPYZUCNSA-N	148.589	1.177	50	40	ADGB	
CC(C)(C)C(=O)CN=C=S	16322687	SHCZVMXLLCBZBN-UHFFFAOYSA-N	157.238	1.704	50	40	ADGB	
O=C/C=C/C=C\Br	71606810	WKFJJJAAEKCXJP-TZFCGSKZSA-N	160.998	1.650	50	40	ADGB	
CCO[Si](C)(C)[C@H](C)CN	216515738	JSAWNNBNKSBJCB-SSDOTTSWSA-N	161.321	1.577	50	40	ADGB	
CO[C@@H](C)CCOC(=O)[C@H](C)Cl	1711227	WYURWESHSOIMIC-BQBZGAKWSA-N	194.658	1.582	50	40	ADGB	
N#CC1CCN(CCCl)CC1	19735525	YSLFXWOZZNHTEM-UHFFFAOYSA-N	172.659	1.461	50	40	ADGB	in-vitro
CN(C)N(C)C(=O)OC(C)(C)C	36533210	IAUXDBLOXYFXKO-UHFFFAOYSA-N	174.244	1.330	50	40	ADGB	
C[C@@H]1CCCC[C@]1(O)C#N	101857003	NYGBXJUCMWPZEF-SFYZADRCSA-N	139.198	1.451	50	40	ADGB	
C/C(=N/NC(N)=O)[C@H]1C[C@@]1(C)C(C)C	5478625	JDQRPSZPINMPDT-UWYHPKGXSA-N	197.282	1.713	50	40	ADGB	
c1n[nH]cc1SSc1cn[nH]c1	5567158	RAVFAMPUNNTCES-UHFFFAOYSA-N	198.276	1.932	50	40	ADGB	
Cn1nc([N+](=O)[O-])cc1CCl	72209566	IDYXZITVWNNMHX-UHFFFAOYSA-N	175.575	1.067	50	40	ADGB	
O=[N+]([O-])CCCCCCl	104723720	UUQXRJDNUATMSD-UHFFFAOYSA-N	151.593	1.672	50	40	ADGB	
CC(C)C1OCC(C(=O)Cl)CO1	39056966	BIRALNDXXLEWHV-UHFFFAOYSA-N	192.642	1.397	50	40	ADGB	
CCn1nc(C)c(C(=O)Cl)c1F	238856517	WDKRAFFFHGMEDS-UHFFFAOYSA-N	190.605	1.730	50	40	ADGB	
O=C(NCCCl)C(Cl)Cl	102921936	SUMAOACLFOLVFY-UHFFFAOYSA-N	190.457	1.145	50	40	ADGB	
O=C(CCl)CCCCl	1627174	OUWVBPFCCNMXTP-UHFFFAOYSA-N	155.024	1.813	50	40	ADGB	in-vitro
C/C=C\C(=O)OCCCl	115160097	SFUFKOOLYBPIOG-IHWYPQMZSA-N	148.589	1.345	50	40	ADGB	
C/C(=C(/C#N)C(N)=O)c1cccs1	268059	NXFBBUGKNUJZMJ-VOTSOKGWSA-N	192.243	1.530	50	40	ADGB	
CC(C)COC[C@H](O)CCl	2035185	OYLSNRGLWVHWNI-SSDOTTSWSA-N	166.648	1.259	50	40	ADGB	
O=C(Cl)c1n[nH]c2ccccc12	60124089	BSKBPSWOVQPFRQ-UHFFFAOYSA-N	180.594	1.942	50	40	ADGB	
C=CCNC(SC)=C(C#N)C#N	3126236	ZDBBXMPHLVYDGW-UHFFFAOYSA-N	179.248	1.384	50	40	ADGB	
C=C(F)C(=O)Cl	8698303	JBKRPXAZWRLPSW-UHFFFAOYSA-N	108.499	1.235	50	40	ADGB	
C[C@H]1CCC[C@@H]2C(=O)OC(=O)[C@H]12	100029397	QXBYUPMEYVDXIQ-LYFYHCNISA-N	168.192	1.122	50	40	ADGB	in-vitro
COC(=O)[C@H](Cl)[C@@H](C)Cl	100948284	KJZMAXQPXRBYDC-QWWZWVQMSA-N	171.023	1.394	50	40	ADGB	
Cc1cc(C)nc(NC(=O)CCl)n1	39701	DYRBDCWMMPKRCY-UHFFFAOYSA-N	199.641	1.271	50	40	ADGB	
N[C@H]1CCC[C@@H]1Cl	5185223	ZRECJZKXOKWRRT-WHFBIAKZSA-N	119.595	1.105	50	40	ADGB	in-vitro
Cc1ccc(N=C=O)o1	20252600	XAAVBXPALJZUHQ-UHFFFAOYSA-N	123.111	1.555	50	40	ADGB	
BrCC1=CCOCC1	197115217	UZBQZAICRIZSFX-UHFFFAOYSA-N	177.041	1.728	50	40	ADGB	
C=CCOC[C@H](CCl)OC(C)=O	1583976	SKSIMOUZVAVSDR-QMMMGPOBSA-N	192.642	1.360	50	40	ADGB	
C[N+](C)(CCCl)CCC#N	1720074	GQNFAACTKUMCNZ-UHFFFAOYSA-N	161.656	1.215	50	40	ADGB	
N#CC(C#N)=CN1CCc2ccccc21	11612399	YBXCNMAMJBDDOX-UHFFFAOYSA-N	195.225	1.980	50	40	ADGB	
O=C=NCC(=O)OCc1ccccc1	34152202	QFVXJSWQXICJGO-UHFFFAOYSA-N	191.186	1.066	50	40	ADGB	
CCN(/C=C/C#N)CC	39406481	LLSHTDLKVJASIZ-FNORWQNLSA-N	124.187	1.365	50	40	ADGB	
C[C@@H](O)CCCBr	115032747	NUSDREZUSSKAOJ-RXMQYKEDSA-N	167.046	1.542	50	40	ADGB	
CCNC(=O)OOC(C)(C)C	1571810	VSHNKPLBANPFNT-UHFFFAOYSA-N	161.201	1.463	50	40	ADGB	
ClC[C@H]1CCCNC1	58827354	SOXSKUPMQZMWSK-ZCFIWIBFSA-N	133.622	1.225	50	40	ADGB	
Cc1cc(=O)[nH]c([C@@H](C)Cl)n1	75772021	DKGCWHLFPSBYOA-RXMQYKEDSA-N	172.615	1.378	50	40	ADGB	in-vitro
C#C[Si](C)(C)O[Si](C)(C)C#C	195895565	OHGXFWJXGZXTEF-UHFFFAOYSA-N	182.371	1.758	50	40	ADGB	
CCCCS(=O)(=O)CCCCl	4535313	PWOOIWDIWHABSY-UHFFFAOYSA-N	198.715	1.830	50	40	ADGB	
CCCC[S@@](=O)C[C@@H](O)CCl	35327311	DDABUWAYGSJPSY-CPCISQLKSA-N	198.715	1.135	50	40	ADGB	
Cc1cc(C)nc(NC=C(C#N)C#N)n1	406794	ZWPSAKJPSLYTHZ-UHFFFAOYSA-N	199.217	1.436	50	40	ADGB	
O=C(O)c1ccc(N=C=S)cc1O	1600107	LLOJFKCODXBTKS-UHFFFAOYSA-N	195.199	1.825	50	40	ADGB	
C/C(=N/NC(N)=O)[C@@H]1C[C@@]1(C)C(C)C	5478627	JDQRPSZPINMPDT-LUYNMEMESA-N	197.282	1.713	50	40	ADGB	
[C-]#[N+]CCNC(=O)OC(C)(C)C	95698328	AOPWQDKNHIBIRD-UHFFFAOYSA-N	170.212	1.430	50	40	ADGB	
CO[P@@](C)(=O)Cl	136656674	KKHPDGYJSLZVFZ-ZCFIWIBFSA-N	128.495	1.695	50	40	ADGB	
COC(=O)c1ccoc1CCl	2455572	GAZIBZAQRRDIMQ-UHFFFAOYSA-N	174.583	1.805	50	40	ADGB	in-vitro
CCCC[C@@H](Cl)C=O	32184075	WSMIPVGUPYXHDT-ZCFIWIBFSA-N	134.606	1.983	50	40	ADGB	
O=C(Cl)c1cc(Cl)ncn1	39056509	FAJZIXITZFFSPC-UHFFFAOYSA-N	176.990	1.509	50	40	ADGB	in-vitro
FS(F)(F)N1CCOCC1	100018008	UFXIRMVZNARBDL-UHFFFAOYSA-N	175.175	1.692	50	40	ADGB	
BrC1[C@H]2CC[C@H]1OO2	111348912	VYNXRNWUCCGVGP-QWWZWVQMSA-N	179.013	1.243	50	40	ADGB	
CCOC(=O)N(N=O)C(C)C	4429440	OCJIQWVXHHWHRO-UHFFFAOYSA-N	160.173	1.535	50	40	ADGB	
C[C@H](Cl)Br	81914860	QMSVNDSDEZTYAS-REOHCLBHSA-N	143.411	1.966	50	40	ADGB	
ClCCN1C[C@@H]2CC[C@H](C1)O2	85541005	FEPWCVFZRZQLPM-OCAPTIKFSA-N	175.659	1.088	50	40	ADGB	
CS(=O)(=O)c1ccc(N=C=O)cc1	62821983	CHQDWIYBVHWYTG-UHFFFAOYSA-N	197.215	1.057	50	40	ADGB	in-vitro
N#C/C(=C\[C@H]1C[C@@H]2C=C[C@@H]1C2)C(N)=O	102319390	IPNONMLKDJECAE-DKXQKFIOSA-N	188.230	1.134	50	40	ADGB	
C[C@@H]1CCCC/C1=C(/C#N)C(N)=O	252488805	IZIJFKMFZLRWAK-BDGYDECCSA-N	178.235	1.502	50	40	ADGB	
Cl[C@H]1C[C@H]2O[C@H](Cl)C[C@@H]2O1	5328451	PZJFLZJWYKVKIT-FBXFSONDSA-N	183.034	1.694	50	40	ADGB	
O[C@H](CCl)CNCc1ccccc1	158357	XNPBVLLNKJHQAO-SNVBAGLBSA-N	199.681	1.376	50	40	ADGB	
CCCN(N=O)C(=O)OCC	5049221	GYRIHMGMOJCEPJ-UHFFFAOYSA-N	160.173	1.536	50	40	ADGB	
CON(C)C(=O)CCCCl	70910645	OTYOBNBVRQAUCH-UHFFFAOYSA-N	165.620	1.025	50	40	ADGB	in-vitro
O=C(O)C1[C@H]2C[C@H]1[C@@H](Cl)[C@H]2Cl	104187242	MFMXUIWLKSJDHV-NPGRKEFMSA-N	195.045	1.552	50	40	ADGB	
O[C@H]1c2ccccc2C[C@H]1Cl	1717827	SKUCQUAQEKVSAQ-BDAKNGLRSA-N	168.623	1.884	50	40	ADGB	
CC(=O)N(N)c1ccc(C)cc1	33506207	VNRZVRUGWGANAN-UHFFFAOYSA-N	164.208	1.222	50	40	ADGB	
FCCBr	81914865	JTLAIKFGRHDNQM-UHFFFAOYSA-N	126.956	1.351	50	40	ADGB	in-vitro
O=C(CCl)c1ccc([N+](=O)[O-])o1	1807	DQJAAEADFORVGZ-UHFFFAOYSA-N	189.554	1.609	50	40	ADGB	in-man
C[N+](C)(C)CBr	1871185	OBKKHZSPRHLGRX-UHFFFAOYSA-N	153.043	1.045	50	40	ADGB	
O[C@@H]1CCC[C@H]1Cl	16137622	MCCNFMGRUXKBFV-RFZPGFLSSA-N	120.579	1.139	50	40	ADGB	
O=C(Cl)c1ccc(O)c(O)c1O	83189407	RYQNTOAPBUHDKY-UHFFFAOYSA-N	188.566	1.182	50	40	ADGB	
NC(=O)N/N=C1\CC[C@@H]2CCC[C@@H]1C2	100422553	RGGLASWWZWZVPR-SIDMXRMDSA-N	195.266	1.611	50	40	ADGB	
O=C1OCC[C@H]1CCCl	104734044	YAYLJLGLWBUTSX-RXMQYKEDSA-N	148.589	1.178	50	40	ADGB	
C/C(=C/CCl)[N+](=O)[O-]	1733879	MWMFLJPGUPZZRD-RQOWECAXSA-N	135.550	1.406	50	40	ADGB	
CCn1ncc(C=C(C#N)C#N)c1C	2800645	AXVJSEHBWDIPNM-UHFFFAOYSA-N	186.218	1.642	50	40	ADGB	
O=C(Cl)CCc1cccnc1	34421280	YGFLLWCRSGXSKB-UHFFFAOYSA-N	169.611	1.780	50	40	ADGB	
Cc1cc(C)n2nc(CCl)nc2n1	40163930	VSEUPWULGKBBOB-UHFFFAOYSA-N	196.641	1.480	50	40	ADGB	
C[C@@]1(CBr)COCCO1	1772717985	BJKMWDZDHYJYTI-ZCFIWIBFSA-N	195.056	1.187	50	40	ADGB	
C#CC(=O)CCCCCCl	1737473	VQNGOEGKTUJGDN-UHFFFAOYSA-N	158.628	1.988	50	40	ADGB	
CC(C)C[C@H](N)CBr	21297924	IZIKWFKRKGNEEJ-LURJTMIESA-N	180.089	1.755	50	40	ADGB	
O[C@@H]1CCCN(CCCCCl)C1	43646910	DIZRTJXTNMGPHZ-SECBINFHSA-N	191.702	1.462	50	40	ADGB	
F[C@H](Cl)C(F)(F)OC[C@H]1CO1	80440404	ZPYNUCCFVNRGRG-DMTCNVIQSA-N	190.548	1.529	50	40	ADGB	
ClCCN1CCC[C@H]1CCl	5046540	AGZAPLWRPZMOQT-ZETCQYMHSA-N	182.094	1.928	50	40	ADGB	
C=C1CCC/C(=N/NC(N)=O)C12CC2	31720153	DKMBSTFQBPVFIV-WQLSENKSSA-N	193.250	1.531	50	40	ADGB	
Br[C@H]1CCSC1	34258034	OZEPBWJYTRMPSY-BYPYZUCNSA-N	167.071	1.887	50	40	ADGB	
O=C1CN(c2ccccc2)C(=O)O1	100494494	NXNDWNOMLJUXLT-UHFFFAOYSA-N	177.159	1.170	50	40	ADGB	
N#CC(C#N)=C1CCOCC1	12363408	DBBGQTFTXZFRIS-UHFFFAOYSA-N	148.165	1.141	50	40	ADGB	in-vitro
N#CC(C#N)=C1CCCCCN1	13549302	AKPRNTOIGGWQBN-UHFFFAOYSA-N	161.208	1.451	50	40	ADGB	
N#C/C=C(\N)c1ccc(F)cc1	36466343	ORPYPQORYFJOFC-UITAMQMPSA-N	162.167	1.649	50	40	ADGB	
O=C1CC[C@H]1Br	39249467	XQZZIZVMMMRELO-GSVOUGTGSA-N	148.987	1.113	50	40	ADGB	
CC(C)n1nccc1C(=O)Cl	72209624	OABCLADGVBHOPC-UHFFFAOYSA-N	172.615	1.843	50	40	ADGB	in-vitro
CCOCBr	38250932	CYYWAXVARNZFBI-UHFFFAOYSA-N	138.992	1.375	50	40	ADGB	in-vitro
FC(F)(F)OOC(F)(F)F	100252956	BPXRXDJNYFWRDI-UHFFFAOYSA-N	170.008	1.974	50	40	ADGB	
O=C(OCCl)OCCl	2511045	KVUDZUPUUSUAAJ-UHFFFAOYSA-N	158.968	1.532	50	40	ADGB	
F[C@@H](Cl)C(F)(F)OC[C@@H]1CO1	80440397	ZPYNUCCFVNRGRG-IUYQGCFVSA-N	190.548	1.529	50	40	ADGB	
Cc1cccnc1C(=O)CCl	83119897	MRKZHKSNVNESSQ-UHFFFAOYSA-N	169.611	1.812	50	40	ADGB	
COC(=O)N/N=C/c1ccccc1O	491905	YJDICTBNEORXQY-UXBLZVDNSA-N	194.190	1.082	50	40	ADGB	
CO[C@@H]1OC(C#N)=CC[C@@H]1C	4267499	GWKXXFCTEUGKGX-POYBYMJQSA-N	153.181	1.423	50	40	ADGB	
C[C@@H](NC(=O)CCl)c1ccco1	8155943	YYZFRJQVAFEVHC-ZCFIWIBFSA-N	187.626	1.696	50	40	ADGB	
C/C(=N\NC(N)=O)C1=CCCCC1	16951781	ZMSUFTFAMSCUBG-YRNVUSSQSA-N	181.239	1.531	50	40	ADGB	
CC(=O)O[Si](C)(C)c1ccccc1	195767008	KEVICWGPAZOCGD-UHFFFAOYSA-N	194.306	1.662	50	40	ADGB	
CCCC(=O)N/N=C/c1ccccc1	349082	ZHUMVXDUGGICFL-FMIVXFBMSA-N	190.246	1.937	50	40	ADGB	
ClCc1ccon1	4343312	MKFCBJOVMMLPRT-UHFFFAOYSA-N	117.535	1.413	50	40	ADGB	
C[C@]1(CO)C[C@@H]1Br	22014315	XPVIADXMRUCZDP-CRCLSJGQSA-N	165.030	1.152	50	40	ADGB	in-vitro
C[C@@H](N=C=S)C1CC1	35733667	NEMNTRVXFPBRSJ-RXMQYKEDSA-N	127.212	1.888	50	40	ADGB	in-vitro
O=C1C(=O)N(CCl)c2ccccc21	38888052	GAYYMNBUXYCNSL-UHFFFAOYSA-N	195.605	1.412	50	40	ADGB	
O=[S@]1CCC[C@H](Br)C1	216657785	WQMKSTDVFKPDJB-XNCJUZBTSA-N	197.097	1.292	50	40	ADGB	in-vitro
COC(=O)/C(C#N)=C\c1ccncc1	5248332	RBCLFTGBNHJBGD-TWGQIWQCSA-N	188.186	1.162	50	40	ADGB	
N#CCSCCCCl	34153578	NDOTXYMVDPQFNO-UHFFFAOYSA-N	149.646	1.872	50	40	ADGB	in-vitro
FC1=COc2nc(CCl)cn2C1	228910195	QCHORLOSMHOIOR-UHFFFAOYSA-N	188.589	1.825	50	40	ADGB	
O=C1[C@@H](Cl)[C@H]2C=C[C@H](C2)[C@H]1Cl	4293475	GGEOOKDRCNLDQS-UMRXKNAASA-N	191.057	1.976	50	40	ADGB	
COC(=O)/C=C\CCBr	17062716	ICTLWQNQOIULKS-RQOWECAXSA-N	193.040	1.501	50	40	ADGB	
ClCCOc1cccnc1	72427630	PJLOVJGTMBWIGX-UHFFFAOYSA-N	157.600	1.699	50	40	ADGB	
O=C(C(F)F)[C@H](Cl)C(=O)C1CC1	100496771	MGVKPOLBFKCZCT-SCSAIBSYSA-N	196.580	1.407	50	40	ADGB	
CCOC(=O)N/N=C/c1ccc[nH]1	1607676	RQTSHPQKDCNOOE-UXBLZVDNSA-N	181.195	1.095	50	40	ADGB	
Cc1cnn(CCl)c1	2536482	XEKALLTUMFRRNF-UHFFFAOYSA-N	130.578	1.388	50	40	ADGB	
NC(=O)N/N=C\C=C/c1ccccc1	17160987	PZZOBYAGIHBRPI-PNLRFAOHSA-N	189.218	1.354	50	40	ADGB	
CCN1CCC=C(C#N)C1	62714247	PRKRIJQJGJDIAU-UHFFFAOYSA-N	136.198	1.162	50	40	ADGB	
CC1(C)CC[C@H](Cl)C1=O	76577283	QIFSTLODBUFHQX-YFKPBYRVSA-N	146.617	1.983	50	40	ADGB	
CC(C)N1CCN(C(=O)Cl)CC1	90770488	OSGJWHOQHCMPMD-UHFFFAOYSA-N	190.674	1.371	50	40	ADGB	
COc1cccc(/C(C=O)=C\O)c1	100759239	XEOLDUMZOQPESJ-TWGQIWQCSA-N	178.187	1.793	50	40	ADGB	
Cc1cc(CCCl)on1	238476374	SOUQXZRISQBVTD-UHFFFAOYSA-N	145.589	1.764	50	40	ADGB	
O=C(CCl)N/N=C/c1ccccc1	1558976	VBRGLVUYRZOKSO-YRNVUSSQSA-N	196.637	1.376	50	40	ADGB	
O=C(Cl)CCCCF	1857794162	AQDIGVNGFOXURO-UHFFFAOYSA-N	138.569	1.892	50	40	ADGB	
CC(=O)N[C@H]1C[C@H](C)C(C)=C(C#N)O1	4267445	TZRJVOJBZVNRDG-QUBYGPBYSA-N	194.234	1.303	50	40	ADGB	
C/C=C/[C@H]1OC[C@H](CCl)O1	4721097	PNNAMQJUPDVGPD-VHJVCUAWSA-N	162.616	1.543	50	40	ADGB	
C[C@H]1CCN(CCBr)C1	40991490	YUDYASPKYINEPN-ZETCQYMHSA-N	192.100	1.723	50	40	ADGB	in-vitro
C[C@H](Br)CCN	44236512	YCLCLQBXCBOFNA-BYPYZUCNSA-N	152.035	1.119	50	40	ADGB	
Br[C@H]1CC12CC2	95829983	PCOQWADEUQYEKD-BYPYZUCNSA-N	147.015	1.934	50	40	ADGB	
CN(C)NC(=O)c1ccc(Cl)cc1	5674788	LQKYUBATGPGQKS-UHFFFAOYSA-N	198.653	1.546	50	40	ADGB	
N#C/C(=C/[C@H]1C[C@H]2C=C[C@@H]1C2)C(N)=O	6645067	IPNONMLKDJECAE-BJNLOENKSA-N	188.230	1.134	50	40	ADGB	
N#C/C(Cl)=C\Cl	15903479	NDWDVOQVCRKCDJ-HNQUOIGGSA-N	121.954	1.829	50	40	ADGB	
O=[S@@](Cl)c1ccccc1	100875957	DKENIBCTMGZSNM-VIFPVBQESA-N	160.625	1.948	50	40	ADGB	in-vitro
O[C@@H](CCl)COc1ccccc1	1675814	HCTDRZMGZRHFJV-QMMMGPOBSA-N	186.638	1.665	50	40	ADGB	in-vitro
CC/C(=N/NC(N)=O)C1=CCCCC1	16953581	YLAHOYISYWBAMT-XFXZXTDPSA-N	195.266	1.921	50	40	ADGB	
Cc1ccc(NC(=O)NN)cc1Cl	34977751	ZUACQLWSSDXHFO-UHFFFAOYSA-N	199.641	1.644	50	40	ADGB	
C[C@]12CCNC[C@@H]1[C@@H]2Br	238857021	XSSHURPADRDLAP-VQVTYTSYSA-N	190.084	1.379	50	40	ADGB	in-vitro
CC(C)[C@H](Br)C#N	75545175	BJERBFCIVSSJCS-RXMQYKEDSA-N	162.030	1.929	50	40	ADGB	
COC1=NCC[C@H]1Br	238378982	CLCPOJPZWFFMDR-SCSAIBSYSA-N	178.029	1.199	50	40	ADGB	
CO[C@H]1[C@@H]2CC[C@@H]1[C@@H](N=O)[C@H]2Cl	104100265	NAOGWCBWGSVAFB-CBQIKETKSA-N	189.642	1.784	50	40	ADGB	
NN[C@@H]1CCCCC[C@H]1Cl	104563334	GUUFQKHEYOYSDK-RNFRBKRXSA-N	162.664	1.390	50	40	ADGB	
CC[C@H]1C=C[C@@H](B(O)O)CC1	953010220	DVUAJIGUIDVQML-JGVFFNPUSA-N	154.018	1.206	50	40	ADGB	
N#C/C(=C\c1cccs1)C(N)=S	43777	JWIZEODTYIBLTL-GQCTYLIASA-N	194.284	1.941	50	40	ADGB	
COC(=O)[C@H](SC)[C@H](C)Cl	5515666	PARKCHHWTGDSSD-CRCLSJGQSA-N	182.672	1.518	50	40	ADGB	
CC(C)NC[C@@H](C)Cl	5962938	IFLXDPXGDKRATK-ZCFIWIBFSA-N	135.638	1.612	50	40	ADGB	
O=C1C=C(c2cccs2)C(=O)O1	95696867	XTAOCEZUVWHKEH-UHFFFAOYSA-N	180.184	1.215	50	40	ADGB	
Cc1cnoc1CBr	95836981	HOKRWATUJUDOQD-UHFFFAOYSA-N	176.013	1.878	50	40	ADGB	
ClCc1cc(Cl)ncn1	26510543	UICZKLGFGMANCR-UHFFFAOYSA-N	163.007	1.869	50	40	ADGB	in-vitro
ClCCOCCl	2556814	LUTWEKBTDWRTSE-UHFFFAOYSA-N	128.986	1.438	50	40	ADGB	in-vitro
CN(C)/C=C(/C#N)C(=O)c1ccco1	100049024	NHZCYLWZVUYWIM-FPLPWBNLSA-N	190.202	1.431	50	40	ADGB	
CC1(C)[C@@H]2C[C@@]1(C)C(=O)OC2=O	101012966	JJGUWUOQYXQYPN-ANLVUFKYSA-N	168.192	1.122	50	40	ADGB	
CCC/C=C(/C#N)C(=O)O	2045179	RMCPVXOVNVHHAJ-XQRVVYSFSA-N	139.154	1.321	50	40	ADGB	
CC(=O)O[C@H](C)C(C)(C)C(=O)Cl	22046929	XLBCEDVQTOFYCL-RXMQYKEDSA-N	192.642	1.730	50	40	ADGB	in-vitro
CCCCn1cc(CCl)nn1	52225953	MKGBSMSAJRODNY-UHFFFAOYSA-N	173.647	1.817	50	40	ADGB	
NC(=O)[C@H]1C[C@@H]2C[C@@H](Cl)[C@@H]1C2	104073112	BEQJWIYIMVENKH-MVIOUDGNSA-N	173.643	1.125	50	40	ADGB	
O=C1[C@H]2CC[C@@H](C2)[C@@H]1Br	141260171	GHOZMXZLEMRIAG-ZLUOBGJFSA-N	189.052	1.749	50	40	ADGB	
O=C1CCC(Br)CC1	95705284	OMCGWSBEIHGWOH-UHFFFAOYSA-N	177.041	1.893	50	40	ADGB	in-vitro
Cc1ccc(C)c(/C=N/NC(N)=O)c1	42579	KCZBDWYKFPRZCL-WUXMJOGZSA-N	191.234	1.306	50	40	ADGB	
CCCCNC(=O)NCCCl	40413401	IHHUQMJGAZGNBQ-UHFFFAOYSA-N	178.663	1.325	50	40	ADGB	
[C-]#[N+]CCCNC(=O)OC(C)(C)C	95698327	ZNWFHOKFUDYMDR-UHFFFAOYSA-N	184.239	1.820	50	40	ADGB	
CC(=O)N/N=C(/C)[C@H]1C[C@@H]2CC[C@@H]1C2	101156394	ZZCMOVIFHMZOHY-JJXHYEACSA-N	194.278	1.935	50	40	ADGB	
O=C1C[C@]2(CC=CCC2)C(=O)O1	104507064	UTBIOBZWGNGTJE-SECBINFHSA-N	166.176	1.186	50	40	ADGB	
C/C=C\C(=O)OCCBr	143806874	AWRZRDDAUJCCGF-IHWYPQMZSA-N	193.040	1.501	50	40	ADGB	
COC(OC)[C@@H](C)Cl	2567318	USYKAPHTJDDRLV-SCSAIBSYSA-N	138.594	1.233	50	40	ADGB	
O[C@H]1C[C@@H]2C[C@H]1[C@H](Cl)[C@@H]2Cl	5409956	CBMCRLBLKFWNTK-FHKSGDNWSA-N	181.062	1.602	50	40	ADGB	
CCCC[S@](=O)C[C@@H](O)CCl	35327314	DDABUWAYGSJPSY-WRWORJQWSA-N	198.715	1.135	50	40	ADGB	
CCCC[C@H](O)C#N	85547015	VKIGAWAEXPTIOL-LURJTMIESA-N	113.160	1.061	50	40	ADGB	
CC(C)=NNC(=O)Cc1ccccc1	580458	VKUOBYZDDJZGSY-UHFFFAOYSA-N	190.246	1.741	50	40	ADGB	
CC[C@@H](C)[C@@H](C)/C(C)=N/NC(N)=O	5082809	XEPIXBTTZFZQMM-CSNSAUQASA-N	185.271	1.713	50	40	ADGB	
C[C@H](Cl)COCCCl	5515615	AIOGEBYNUSLMPF-YFKPBYRVSA-N	157.040	1.869	50	40	ADGB	
Cc1ccc(/C=C/C=O)o1	37625418	XYYLGSWUPMPWLD-NSCUHMNNSA-N	136.150	1.800	50	40	ADGB	endogenous,in-man
CC1(C)[C@@H]2C=C(B(O)O)[C@@]1(C)CC2	199442265	ZGDNWNBGFZOLLT-OIBJUYFYSA-N	180.056	1.381	50	40	ADGB	
C/C(=C(/C#N)C(N)=O)c1ccccc1	174222	BCUZMFYXVADHLQ-CSKARUKUSA-N	186.214	1.469	50	40	ADGB	
Cl[C@H]1CCCOC1	32175505	GABNFOSTPFAECR-YFKPBYRVSA-N	120.579	1.404	50	40	ADGB	in-vitro
ClCCCc1cn[nH]c1	54669971	DMMRLGUAOKUPPP-UHFFFAOYSA-N	144.605	1.581	50	40	ADGB	in-vitro
COC(=O)[C@H](Cl)Br	100388292	WIBYPHGWXYLWQX-REOHCLBHSA-N	187.420	1.119	50	40	ADGB	
C/C=C/C(=O)OCCCCl	1083809747	CMQICUWNHFLINZ-DUXPYHPUSA-N	162.616	1.735	50	40	ADGB	
CC(=O)N(Cc1ccccn1)N=O	4962853	HCAKIZSPYGSVNX-UHFFFAOYSA-N	179.179	1.112	50	40	ADGB	
CCC(CC)NC(=O)[C@@H](C)Cl	19488719	ZOJCNUBERQBDEU-ZCFIWIBFSA-N	177.675	1.919	50	40	ADGB	in-vitro
COC(=O)/C=C1\CC[C@@H](CCl)O1	90512975	MCWLBTQHLRPUPJ-KNIZRNDPSA-N	190.626	1.461	50	40	ADGB	
COC(=O)[C@H](CC(C)C)N=C=S	4268896	GKWLTOCCLNATHO-ZETCQYMHSA-N	187.264	1.677	50	40	ADGB	in-vitro
CCC[C@@H](O)CCl	34741234	ZCUMNWDJLBLQKW-RXMQYKEDSA-N	122.595	1.386	50	40	ADGB	
O=C1CC[C@H](Br)C1	79037669	DDXQOYLMFYTBGW-BYPYZUCNSA-N	163.014	1.503	50	40	ADGB	
C=C(C#N)[C@@H](O)c1ccccc1	19835426	SBDMZDGNPLMNDF-SNVBAGLBSA-N	159.188	1.800	50	40	ADGB	in-vitro
FC1(F)C[C@H]1Br	97436557	UOMKSEBQTJOQJN-UWTATZPHSA-N	156.957	1.789	50	40	ADGB	in-vitro
C=CC[C@H]1CCCC/C1=N/NC(N)=O	104255362	UHANQJBFFFOYMT-ILETWAPCSA-N	195.266	1.777	50	40	ADGB	
N#CC(C#N)=C1Nc2ccccc2N1	2519024	UNLPGBHGDVEMGR-UHFFFAOYSA-N	182.186	1.783	50	40	ADGB	
CCC(=S)NNC(=O)CC(C)C	4614461	WYNDVZVENXGFAG-UHFFFAOYSA-N	188.296	1.391	50	40	ADGB	
Cc1nnc([C@H](C)Cl)o1	21948638	ASRNMDQPYSJEBV-VKHMYHEASA-N	146.577	1.678	50	40	ADGB	in-vitro
O=C1CCC[C@H](CCl)C1	62715566	MGVAYWXDNWVXJP-LURJTMIESA-N	146.617	1.985	50	40	ADGB	in-vitro
[C-]#[N+]C[C@H]1CC[C@H](C(=O)OC)CC1	253497014	PRLGJBMWXPMUBN-KYZUINATSA-N	181.235	1.885	50	40	ADGB	
N#CSc1cnccn1	331847	UEVKDUVDGRVGTB-UHFFFAOYSA-N	137.167	1.050	50	40	ADGB	
O=C(CCl)c1ccccc1O	20134260	DCNLTIGDTRBIJG-UHFFFAOYSA-N	170.595	1.814	50	40	ADGB	
Cc1nc(CBr)co1	36533174	DFHDMLPICLBQPT-UHFFFAOYSA-N	176.013	1.878	50	40	ADGB	
CC(C)OCC(=O)Cl	39193986	PHIQSJFVVPYMOR-UHFFFAOYSA-N	136.578	1.177	50	40	ADGB	
O=C1OC(=O)C2=C1C1CCC2CC1	100028714	ZECOOENHOVXEDD-UHFFFAOYSA-N	178.187	1.186	50	40	ADGB	
N#CC1(O)CCCCCC1	100436756	CGEZRNRVVMKSJB-UHFFFAOYSA-N	139.198	1.595	50	40	ADGB	
C[C@H](Cl)CC(=O)Cl	38324771	ATANUYPSKXKEDC-VKHMYHEASA-N	140.997	1.769	50	40	ADGB	
O=C(CCl)c1ccncc1F	82720575	LLEVUKSAMOQIJO-UHFFFAOYSA-N	173.574	1.642	50	40	ADGB	
CC(C)(CCBr)[N+](=O)[O-]	1706483	BGSYPAWCMYERMA-UHFFFAOYSA-N	196.044	1.827	50	40	ADGB	
S=C=NCCc1ccccn1	19840572	IVLUFOQCPWIXMW-UHFFFAOYSA-N	164.233	1.727	50	40	ADGB	in-vitro
CC[C@@H](O)[C@H](C)Br	32211198	UUHLPMGCFYDROV-CRCLSJGQSA-N	167.046	1.541	50	40	ADGB	
Cl[C@H]1OCCO[C@@H]1Cl	1640809	ZOZUXFQYIYUIND-IMJSIDKUSA-N	156.996	1.163	50	40	ADGB	in-vitro
CCn1nc([N+](=O)[O-])cc1CCl	256051578	JSQWGMDCRARZMY-UHFFFAOYSA-N	189.602	1.550	50	40	ADGB	
C[C@H](F)COC(=O)Cl	1083809802	KJHPYTWRJKVGOX-VKHMYHEASA-N	140.541	1.720	50	40	ADGB	
CCn1cc(/C=C/C(=O)Cl)c(C)n1	2549379	HMKNCHZYAVOJMK-SNAWJCMRSA-N	198.653	1.990	50	40	ADGB	
O=C(CCl)N1Cc2ccccc2C1	13608962	UGCFUIGORPBLAH-UHFFFAOYSA-N	195.649	1.768	50	40	ADGB	
COc1ccc(/C=N/NC(=O)O)cc1	15881849	PBUFFVDXVPSIOA-UXBLZVDNSA-N	194.190	1.297	50	40	ADGB	in-vitro
Cc1nn(C)c(C)c1/C=C/C(=O)Cl	34925298	VFVYSDVZCWVILE-SNAWJCMRSA-N	198.653	1.816	50	40	ADGB	
BrCC[n+]1ccccc1	217294	IZNLVYVGSDBDMV-UHFFFAOYSA-N	187.060	1.369	50	40	ADGB	
O[C@@H](CCl)CN1CCCCC1	39255877	IGMZDGBNMCELOE-QMMMGPOBSA-N	177.675	1.072	50	40	ADGB	
C#CC[C@@H]1CCCC/C1=N/C(=O)NN	104136616	VAUGQSSWMYOLTP-BNAPCTMISA-N	193.250	1.224	50	40	ADGB	
COC(=O)/C(C#N)=C\c1ccc(C)o1	43645	VAMWMQFDCRZUBZ-YVMONPNESA-N	191.186	1.668	50	40	ADGB	
O=C(CCl)c1cccc(O)c1O	6091710	CNOGWTRHJRGQKY-UHFFFAOYSA-N	186.594	1.519	50	40	ADGB	
CCSC[C@H](O)CCl	2035191	IQHIFJVDTZSMEK-RXMQYKEDSA-N	154.662	1.339	50	40	ADGB	
O=C1[C@@H]2C=C[C@@H](C2)[C@H]1Cl	5031305	VBUNVJYHSWKTGT-KVQBGUIXSA-N	142.585	1.369	50	40	ADGB	
N#C/C(=C\C=C/c1ccccc1)C(N)=O	16980983	XAJGXVJASRQCKD-AFDHTILLSA-N	198.225	1.635	50	40	ADGB	
CCC(CC)=NNC(=O)CC#N	408719182	KJDKMPBVVRAEFR-UHFFFAOYSA-N	167.212	1.192	50	40	ADGB	
COC(=O)N/N=C/c1ccccc1	491929	YUOINGYJYUCXIW-JXMROGBWSA-N	178.191	1.377	50	40	ADGB	in-vitro
[C-]#[N+]CC(C)(C)OC	59111167	LJJFNFYPZOHRHM-UHFFFAOYSA-N	113.160	1.331	50	40	ADGB	fda
O=C(O)C1CC(CBr)C1	75824197	RKXSTQZHSQTEJW-UHFFFAOYSA-N	193.040	1.492	50	40	ADGB	
CC1(C)[C@@]2(C)CC[C@]1(C(=O)NN)C2	217601869	RVHSAANFNOZVJZ-VHSXEESVSA-N	182.267	1.193	50	40	ADGB	
CC[C@H](C)NN(C(N)=O)[C@H](C)CC	1571309	XDSTVECCCKTFEX-JGVFFNPUSA-N	187.287	1.469	50	40	ADGB	
CC/C(C)=N/NC(=O)C1CC1	4113335	QIPHLFVLFAONJB-RMKNXTFCSA-N	154.213	1.299	50	40	ADGB	
N#CC(C#N)=CNc1ccncc1	12495537	JSPTWLLPJTZBFW-UHFFFAOYSA-N	170.175	1.425	50	40	ADGB	
Cc1ncc(CCl)o1	95642495	XTYVDNRUADRKQC-UHFFFAOYSA-N	131.562	1.722	50	40	ADGB	
CCCCNC(=O)[C@H](C)Cl	19516942	JDRABRLBYCLUHX-LURJTMIESA-N	163.648	1.530	50	40	ADGB	in-vitro
N=C(N)c1ccc(CCl)cc1	104713398	YKEDNIGKYORKIU-UHFFFAOYSA-N	168.627	1.709	50	40	ADGB	
O=C(O)[C@@H]1CCSS1	1996114	SHMXLCRUTGTGGS-VKHMYHEASA-N	150.224	1.225	50	40	ADGB	
O=C(Cl)[C@@H]1Cc2ccccc2O1	4277299	QZVPHVMVWZKULP-QMMMGPOBSA-N	182.606	1.756	50	40	ADGB	in-vitro
O=C(O)N/N=C/c1ccc(Cl)cc1	1679464	RHNGSXGFUYXVGK-BJMVGYQFSA-N	198.609	1.942	50	40	ADGB	
CCCNC(=O)CCCCl	6043288	JWDRIUIZEWDSCP-UHFFFAOYSA-N	163.648	1.532	50	40	ADGB	
Cc1ccncc1C(=O)Cl	20357963	BLQJZTXYHZLWJC-UHFFFAOYSA-N	155.584	1.769	50	40	ADGB	
O=C(Cl)[C@H]1CCCC1=O	100198353	HEUOMBDYGGBVIA-BYPYZUCNSA-N	146.573	1.121	50	40	ADGB	
OB(O)C1=Cc2ccccc2CC1	170030731	XPXMEYHPXJQPHD-UHFFFAOYSA-N	174.008	1.028	50	40	ADGB	in-vitro
BrC[C@@H]1CCCN1	21299262	KMIDALMOELWSMC-YFKPBYRVSA-N	164.046	1.133	50	40	ADGB	in-vitro
CC(C)Cn1cc(CCl)nn1	52225952	UHYSMHDCKLOELU-UHFFFAOYSA-N	173.647	1.673	50	40	ADGB	
C/C=C(/C)C(=O)OC(=O)/C(C)=C/C	100009110	LIHLSLRANKCHLV-CGXWXWIYSA-N	182.219	1.989	50	40	ADGB	
CCc1ccc(/C=C/C(=O)NN)s1	218315627	XUJGVEWQEBVIRA-AATRIKPKSA-N	196.275	1.314	50	40	ADGB	
ClCc1cn2c(n1)CCC2	218892006	MJKMZPZRRNPKAF-UHFFFAOYSA-N	156.616	1.568	50	40	ADGB	
N#C[C@H]1C[C@](O)(CBr)C1	306318754	ULZIFBHCBQJYNF-OLQVQODUSA-N	190.040	1.046	50	40	ADGB	
CNC(=O)C(C#N)=C1CCCCC1	26963523	CKYDUFNZRIIYQS-UHFFFAOYSA-N	178.235	1.517	50	40	ADGB	
CC(C)C(=O)N/N=C\c1ccco1	33729508	DTMWNNQMYZJZSU-POHAHGRESA-N	180.207	1.386	50	40	ADGB	
C=C[C@H](C)Br	66370726	XOTGLEGIDHZTIM-BYPYZUCNSA-N	135.004	1.956	50	40	ADGB	
NC(=S)CCCCCl	83339548	OEBFWPZZAJWGFO-UHFFFAOYSA-N	151.662	1.682	50	40	ADGB	
O[C@H]1C=C[C@@H]2[C@H]3C[C@@H]([C@@H]12)[C@H](Cl)C3	5049675	QODIEYQPLONVQY-PRAQBBQZSA-N	184.666	1.797	50	40	ADGB	
CC1(C)C[C@@H]1C(=O)Cl	20357970	QQNQOWHUBGUGQI-SCSAIBSYSA-N	132.590	1.798	50	40	ADGB	in-vitro
O=c1oc2ccccc2n1CCCl	34204649	DJISYJAOCOHHGZ-UHFFFAOYSA-N	197.621	1.833	50	40	ADGB	
C[C@@H](N=C=S)[C@@H]1CCCO1	35735988	AZSLONXMXZZZTL-RQJHMYQMSA-N	157.238	1.657	50	40	ADGB	in-vitro
CCOC(=O)C[C@@H](C)N=C=S	4255784	BJPWLYQGLIRJLZ-ZCFIWIBFSA-N	173.237	1.431	50	40	ADGB	in-vitro
C[C@@]12NC(=O)S[C@H]1CC=C(C#N)O2	4267620	KNCPARIVSMFBIK-XPUUQOCRSA-N	196.231	1.355	50	40	ADGB	
CN(C)NC(=O)c1ccccc1F	5677761	YWCYTSFPFHGBPI-UHFFFAOYSA-N	182.198	1.032	50	40	ADGB	
O=C(O)c1ccc(CCl)nc1	34414632	QAUDCWDYPSYFFT-UHFFFAOYSA-N	171.583	1.519	50	40	ADGB	
CCC(=O)NNC(=O)C1CCCCC1	587151	JSHRZKBUUJAXLT-UHFFFAOYSA-N	198.266	1.124	50	40	ADGB	
COc1ccc(N=C=S)cn1	19840574	PQZYHGMASSLVAI-UHFFFAOYSA-N	166.205	1.825	50	40	ADGB	in-vitro
CN(C)C(=O)/C(C#N)=C\c1ccco1	59333598	RUURRMGLDQDYKY-VURMDHGXSA-N	190.202	1.275	50	40	ADGB	
CC1=C[C@@H](N)N=N[C@@H]1Cl	72482174	IEWOTWUNKIRLMC-WHFBIAKZSA-N	145.593	1.248	50	40	ADGB	
C[C@@H]1CC[C@@H](C(=O)CCl)O1	88143571	ZXENPEOEDBIXTO-VDTYLAMSSA-N	162.616	1.362	50	40	ADGB	
Cc1cccc(/C=C/C=O)c1O	148491511	WWHLRVXGVWVVEW-ZZXKWVIFSA-N	162.188	1.913	50	40	ADGB	
N#Cc1cnc(CBr)nc1	216073243	UMJNIVUGUARRMJ-UHFFFAOYSA-N	198.023	1.243	50	40	ADGB	
C[N+](C)(CCCl)CCCl	1672791	KHZJDGIUHKROEA-UHFFFAOYSA-N	171.091	1.540	50	40	ADGB	
O=C1C[C@@H]2CC[C@H]1[C@@H]2Cl	1664140	YLRMBQJKJLCKDO-HBPOCXIASA-N	144.601	1.593	50	40	ADGB	
ClCCOCCn1cccn1	4866977	UJSDSCNMNQTDAF-UHFFFAOYSA-N	174.631	1.139	50	40	ADGB	
CC(C=O)=C1SCCS1	5377770	LDCQUAZEOLSWLH-UHFFFAOYSA-N	160.263	1.897	50	40	ADGB	
CCc1ccc(/C=N\NC(N)=O)cc1	35363102	JJXWVRZLDHLXQQ-GHXNOFRVSA-N	191.234	1.251	50	40	ADGB	
COC1CC(Br)C1	85513835	YBVXRWXSBZVVRL-UHFFFAOYSA-N	165.030	1.559	50	40	ADGB	
[C-]#[N+][C@@H](CCC)C(=O)OC	95697972	UCFJXOTYDWHYEF-LURJTMIESA-N	141.170	1.247	50	40	ADGB	
CO[C@H]1C[C@H](Br)C1	100557248	YBVXRWXSBZVVRL-SYDPRGILSA-N	165.030	1.559	50	40	ADGB	
CCC/C=C(\C#N)C(=O)OC	1716755	LVYSUCUZCFLAET-FNORWQNLSA-N	153.181	1.409	50	40	ADGB	
CCC/C(=N/NC(N)=O)c1ccco1	17147998	NVBYCYNHIJCGLT-XFFZJAGNSA-N	195.222	1.452	50	40	ADGB	
CC(C)(C)CC(=O)N=C=O	19230187	FCLDZBKKCHPQLP-UHFFFAOYSA-N	141.170	1.285	50	40	ADGB	in-vitro
C[C@]12C(=O)OC(=O)[C@@H]1[C@H]1C=C[C@H]2CC1	105049710	QKZZIJHSQURDMO-CIOUSYIGSA-N	192.214	1.288	50	40	ADGB	
COC(=O)N/N=C(\C)c1ccco1	4498880	YLPMLUUFQYIBIQ-RMKNXTFCSA-N	182.179	1.360	50	40	ADGB	
CC1(C)C[C@@H](C(=O)Cl)CCO1	19701926	AIBRRUGEJKTNJK-LURJTMIESA-N	176.643	1.957	50	40	ADGB	
CN(N)C(=O)Nc1ccccc1	1870728	PMZIRHXXHUHWNK-UHFFFAOYSA-N	165.196	1.024	50	40	ADGB	
CC1(C)COC(CCl)OC1	4410841	SWKNHIFWKFUIKP-UHFFFAOYSA-N	164.632	1.624	50	40	ADGB	
Cl[C@H]1CCCCC12OCCO2	5413390	RGEAMNSMXJDXIQ-ZETCQYMHSA-N	176.643	1.911	50	40	ADGB	
CCOC(=O)c1cnc(CCl)o1	34303667	HDCJQTJCGOSGEQ-UHFFFAOYSA-N	189.598	1.590	50	40	ADGB	in-vitro
CCO/C=C(/C=O)CC	90131505	GBMZQRPFWXTRNJ-VOTSOKGWSA-N	128.171	1.516	50	40	ADGB	
CC(C)[C@H]1OC[C@@H](CCl)O1	1677035	JFYZJLWZZMJRLJ-RQJHMYQMSA-N	164.632	1.623	50	40	ADGB	
ClC(Cl)C1OCCO1	2036004	SSSGAAOTAXJXPM-UHFFFAOYSA-N	156.996	1.163	50	40	ADGB	
CC(=O)N[C@H]1C[C@@H](Cl)CC[C@@H]1C	4760131	FTYFBHONYSQGBD-XVYDVKMFSA-N	189.686	1.919	50	40	ADGB	
CCC1(C)CC(=O)OC(=O)C1	95735976	VSVZSLYJGKSCBI-UHFFFAOYSA-N	156.181	1.266	50	40	ADGB	
O=C(Cl)c1cnco1	95836274	WTMXQJKXFQLPLT-UHFFFAOYSA-N	131.518	1.054	50	40	ADGB	
CN1C(=O)[C@@H](Cl)[C@@H]1c1ccccc1	95883688	SPYZBPDNPFFZQP-IUCAKERBSA-N	195.649	1.807	50	40	ADGB	in-vitro
Cc1ccc2[nH]c(C(=O)NN)cc2c1	844798	YKJKWSIJTMSTCB-UHFFFAOYSA-N	189.218	1.080	50	40	ADGB	
N#CC1=C(N2CCOCC2)CCC1	1648880	JCPZTWRNJBAUSX-UHFFFAOYSA-N	178.235	1.280	50	40	ADGB	
N#CSCc1cc(=O)c(O)co1	1666232	JRAIHVYCDWBNHS-UHFFFAOYSA-N	183.188	1.060	50	40	ADGB	
N#CC(C#N)=C1CCCC(=O)C1	16137601	NFAYGJMSCYJAEH-UHFFFAOYSA-N	160.176	1.473	50	40	ADGB	
O=C(CCl)C1CCC1	39054727	KLQMFXYLBYWLCX-UHFFFAOYSA-N	132.590	1.594	50	40	ADGB	in-vitro
CN(C(=O)Cl)C(=O)Cl	59200294	ZCLVKRFCNWGTIS-UHFFFAOYSA-N	155.968	1.636	50	40	ADGB	
C[C@H](Cl)C(=O)N[C@@H]1CC=CCC1	84066843	XVGQMGGQXUCRJK-JGVFFNPUSA-N	187.670	1.839	50	40	ADGB	
O=C/C(=C\O)c1ccccc1[N+](=O)[O-]	100260929	GEGQHUURGSTYQY-FNORWQNLSA-N	193.158	1.693	50	40	ADGB	in-vitro
O/C=C(/Cl)CCl	104170010	KCGGRNKILYIJRL-NSCUHMNNSA-N	126.970	1.863	50	40	ADGB	
C[C@]12C(=O)OC(=O)[C@H]1[C@H]1C=C[C@@H]2CC1	104362732	QKZZIJHSQURDMO-PRKAOEEVSA-N	192.214	1.288	50	40	ADGB	
C/C(=N\NC(N)=O)C1=CCCC1	16951779	WASSZXWWBFBCOG-UXBLZVDNSA-N	167.212	1.141	50	40	ADGB	
COC(=O)C(C)(C)CCl	71671033	CKYBSQGDQJXNSB-UHFFFAOYSA-N	150.605	1.424	50	40	ADGB	
Cc1cncc(CCl)n1	82409551	OKRBGEYTNRBJDM-UHFFFAOYSA-N	142.589	1.524	50	40	ADGB	in-vitro
[C-]#[N+][C@H]1CC[C@@H](C(=O)OC)C1	106168049	MZASEIUSPUANQD-RQJHMYQMSA-N	153.181	1.247	50	40	ADGB	
CCc1nc(N=C=O)c2ccccn12	225746263	DDWRMZKLPUSACE-UHFFFAOYSA-N	187.202	1.864	50	40	ADGB	
C[C@H]1CCCC/C1=C(/C#N)C(N)=O	252488806	IZIJFKMFZLRWAK-MXMZYCHESA-N	178.235	1.502	50	40	ADGB	
CC(=O)O[C@H](C)/C=C\C#N	5567358	ULTHKCZQZOGFLG-KGJQDRRLSA-N	139.154	1.018	50	40	ADGB	
C/C(=N/NC(N)=O)c1cccs1	100568	VYCCHDWALWBGJU-UITAMQMPSA-N	183.236	1.140	50	40	ADGB	
N#CC(C#N)=CN1CCCC1	1693028	PEKZRDSDXUPZQB-UHFFFAOYSA-N	147.181	1.013	50	40	ADGB	
ClCCc1cc[nH]n1	5386997	JIKDVDUXKFVJKB-UHFFFAOYSA-N	130.578	1.191	50	40	ADGB	
NNC(=O)C1(c2ccccc2)CCC1	36962768	MXKCUUOPBIUOIQ-UHFFFAOYSA-N	190.246	1.098	50	40	ADGB	
CC(C)c1cc(=O)[nH]c(CCl)n1	87287687	KHWWIMCGIZEYBR-UHFFFAOYSA-N	186.642	1.632	50	40	ADGB	
O[C@@H](CCl)c1c[nH]c2ncccc12	96510705	VPIWTRDVAXXWJJ-QMMMGPOBSA-N	196.637	1.835	50	40	ADGB	
O=C(CCl)N[C@H]1C[C@H]2CC[C@@H]1C2	4130540	ANWMKVWXYLYWNJ-RNJXMRFFSA-N	187.670	1.530	50	40	ADGB	
CC1(C)COC(=O)/C1=C/C#N	17109959	DOIVWBXNATYVFJ-UTCJRWHESA-N	151.165	1.019	50	40	ADGB	
COC(=O)/C=C1\CC[C@H](CCl)O1	38276451	MCWLBTQHLRPUPJ-PTYLAXBQSA-N	190.626	1.461	50	40	ADGB	
COC1CCN(CCCl)CC1	40990845	PDGQSOMDQMUFRZ-UHFFFAOYSA-N	177.675	1.336	50	40	ADGB	
FC(F)Cl	43356566	VOPWNXZWBYDODV-UHFFFAOYSA-N	86.468	1.448	50	40	ADGB	in-vitro
[C-]#[N+]CC(=O)OCCC=C	104683562	KMWGHOBXROQNTG-UHFFFAOYSA-N	139.154	1.025	50	40	ADGB	
O=[S@@]1CCC[C@@H](Br)C1	216657651	WQMKSTDVFKPDJB-SVGQVSJJSA-N	197.097	1.292	50	40	ADGB	in-vitro
CC(=O)N(Cc1cccnc1)N=O	4962856	SFPZHQSSCZIUDC-UHFFFAOYSA-N	179.179	1.112	50	40	ADGB	
CCOc1ncccc1C(=O)Cl	75835544	SJTPFWOOEMUSOY-UHFFFAOYSA-N	185.610	1.859	50	40	ADGB	
N#C/C(N)=C(C#N)\N=C\c1ccccc1	100394831	GYKRAPATCHYXOP-OQYPFEDXSA-N	196.213	1.323	50	40	ADGB	
O=C(O)[C@@H]1CC[C@@H](Br)C1	4202794	LATBCFLVKUVJLV-RFZPGFLSSA-N	193.040	1.635	50	40	ADGB	
N#Cc1ccnc(CBr)c1	39120766	GCNZQCMSCTYHEO-UHFFFAOYSA-N	197.035	1.848	50	40	ADGB	in-vitro
CO[Si]1(OC)CCCS1	196426911	LVTKZSMLKHTKTB-UHFFFAOYSA-N	164.302	1.355	50	40	ADGB	
CC(C)Oc1ccccc1C(=O)NN	118038049	VOJZISHOSMMXKK-UHFFFAOYSA-N	194.234	1.077	50	40	ADGB	
C#CC(C)(C)OC[C@@H](O)CCl	5713294	ZSDIGBOJTLYGFB-ZETCQYMHSA-N	176.643	1.015	50	40	ADGB	
O=c1ccc(CCl)c[nH]1	72225649	KDKAJWVLNAHXRV-UHFFFAOYSA-N	143.573	1.114	50	40	ADGB	
CN(Cc1cccnc1)C(=O)CCl	36771416	PPVUFLLGHOONMG-UHFFFAOYSA-N	198.653	1.279	50	40	ADGB	
O=Cc1ccc(CBr)o1	38613704	HJYHSCTYDCMXPG-UHFFFAOYSA-N	189.008	1.987	50	40	ADGB	
CC/C=C(/C)C=O	2034338	IDEYZABHVQLHAF-XQRVVYSFSA-N	98.145	1.542	50	40	ADGB	endogenous,in-man
C[C@H]1OC[C@H]1Br	606300606	WAHDZMLPLDMWAX-QWWZWVQMSA-N	151.003	1.169	50	40	ADGB	
F[C@@]1(CBr)CCNC1	713811333	AXRZZAKLSPXQQF-RXMQYKEDSA-N	182.036	1.083	50	40	ADGB	
Cc1c(O)c(=O)ccn1CCCl	1582685	ZPMXJVIROZDADU-UHFFFAOYSA-N	187.626	1.101	50	40	ADGB	
C[C@@H](NC(=O)CCl)C1CC1	7989028	PLCFXQXPDIHQAU-RXMQYKEDSA-N	161.632	1.140	50	40	ADGB	in-vitro
O=C(Cl)c1cccc(O)c1	14443449	DFNWJUOJZVWDRT-UHFFFAOYSA-N	156.568	1.771	50	40	ADGB	in-vitro
C[C@@]1(CCl)CCO1	97439029	JOTAIRZUVUYQAX-YFKPBYRVSA-N	120.579	1.404	50	40	ADGB	
CC1(C)[C@H]2CC[C@H](O2)[C@@H](Cl)[C@@H]1O	3851537	AYSHJCUHDHLIJN-OSMVPFSASA-N	190.670	1.542	50	40	ADGB	
CCc1nnsc1C(=O)Cl	13997852	LDFUVWIMAFQDBW-UHFFFAOYSA-N	176.628	1.480	50	40	ADGB	in-vitro
CCO/C=C(\C#N)C(C)=O	22009476	CRIIDVVGWAPYMC-FNORWQNLSA-N	139.154	1.019	50	40	ADGB	
Cc1ccc(C(=O)CCl)[nH]1	39054747	DBJNTHXYCCSCFW-UHFFFAOYSA-N	157.600	1.745	50	40	ADGB	
O[C@@H]1CCN(CCCCCl)C1	61711416	PWUZOBUNYUNSQH-MRVPVSSYSA-N	177.675	1.072	50	40	ADGB	
C[C@H]1CCCC[C@@]1(O)C#N	101857019	NYGBXJUCMWPZEF-JGVFFNPUSA-N	139.198	1.451	50	40	ADGB	
CCOC(=O)[C@@H](N=C=S)C(C)C	2033781	MWCPMVGNNCNZPM-ZETCQYMHSA-N	187.264	1.677	50	40	ADGB	
ClC[C@@H]1[C@@H]2CC[C@H]1CN2	33376622	WMQUGSAVAKRKDS-ACZMJKKPSA-N	145.633	1.223	50	40	ADGB	
C[C@@H]1CC[C@H](C(=O)CCl)O1	88143569	ZXENPEOEDBIXTO-IYSWYEEDSA-N	162.616	1.362	50	40	ADGB	
COC(=O)NN=C(CCl)CCl	97976212	XLTMOMPDVPULIR-UHFFFAOYSA-N	199.037	1.176	50	40	ADGB	
N#C[C@H](O)Cc1ccc(F)cc1	100024257	PVXAEOUWHYBZCD-SECBINFHSA-N	165.167	1.253	50	40	ADGB	
Cn1ncc2c1CC[C@@H](Cl)C2	575423412	FEATZAJXGMOIRX-SSDOTTSWSA-N	170.643	1.516	50	40	ADGB	
Cc1ccc(C(=O)Cl)cc1N	33432704	KDJBKFNZCRDITN-UHFFFAOYSA-N	169.611	1.956	50	40	ADGB	
O=C(O)c1ccc(C(=O)CCl)cc1	95933631	NUYOKDWTENZUEP-UHFFFAOYSA-N	198.605	1.806	50	40	ADGB	
CCn1cc(NC(=O)CCl)cn1	2536504	HZWNHHPQXZMEBL-UHFFFAOYSA-N	187.630	1.080	50	40	ADGB	
Cc1cc(C(=O)NN)c(C)n1C1CC1	3206049	ABRGMDIXUVYONM-UHFFFAOYSA-N	193.250	1.043	50	40	ADGB	
ClC[C@@H]1CO[C@]2(CCCO2)O1	5175406	LOLKVYWEDNQMDY-RNFRBKRXSA-N	178.615	1.105	50	40	ADGB	
CC(=O)[C@@H](C)CCBr	34085928	JHVBVETVQZPKDG-YFKPBYRVSA-N	179.057	1.997	50	40	ADGB	
C/C(C=O)=C\CCl	56958894	WLADCPLMVBLPJO-GORDUTHDSA-N	118.563	1.370	50	40	ADGB	
CC1=C[C@@H](C)[C@@H]2C(=O)OC(=O)[C@@H]2C1	100916530	SKPUPCBFIIMALK-PRJMDXOYSA-N	180.203	1.288	50	40	ADGB	
O[C@H](CBr)C1CCC1	238692434	ILGQSMKSIDJVCS-ZCFIWIBFSA-N	179.057	1.542	50	40	ADGB	
C=C/C=N/NC(=O)OC(C)(C)C	6262589	ULTSULDGCGFBBH-RMKNXTFCSA-N	170.212	1.683	50	40	ADGB	
Cc1cccnc1C(=O)Cl	39056057	HUBOTQVVYJUKOV-UHFFFAOYSA-N	155.584	1.769	50	40	ADGB	
COc1ccc(CCl)nn1	40886168	JFXSVKPIIFBWPF-UHFFFAOYSA-N	158.588	1.224	50	40	ADGB	
BrCC1OCCCCO1	541844	ROMIFTSWMNAXQS-UHFFFAOYSA-N	195.056	1.534	50	40	ADGB	
N#CC(C(N)=O)=C1CCCCCC1	5224131	ZHBKHLRTRHDKSN-UHFFFAOYSA-N	178.235	1.646	50	40	ADGB	
N#CC(C#N)=C(N)c1ccccc1	17722321	OPDQNNKNESHBCX-UHFFFAOYSA-N	169.187	1.404	50	40	ADGB	
BrCc1ncc[nH]1	71257212	JMIPWQWATHJTMZ-UHFFFAOYSA-N	161.002	1.305	50	40	ADGB	in-vitro
CCC(CC)NC(=O)CCl	3268096	YYAHLQRUOYNTKT-UHFFFAOYSA-N	163.648	1.530	50	40	ADGB	
CCOC(=O)CC[C@@H](C)Cl	34129811	OJAYUEGXOWQYTB-ZCFIWIBFSA-N	164.632	1.957	50	40	ADGB	
O=C(Cl)c1c[nH]c2ncccc12	36437012	ZEDTUFZZAGMJJG-UHFFFAOYSA-N	180.594	1.942	50	40	ADGB	
C[C@H](Cl)/C=C/C(=O)Cl	96031308	MHPJRJJLUWZLMM-ZPYNKGFJSA-N	153.008	1.935	50	40	ADGB	in-vitro
CC(C)CN1CCO[C@@H](CCl)C1	20268223	MRKPERKTMLOJFF-VIFPVBQESA-N	191.702	1.582	50	40	ADGB	in-vitro
COc1ccc(C(=O)N=C=O)cc1	39245701	WBFOBYQRRHXCMI-UHFFFAOYSA-N	177.159	1.171	50	40	ADGB	
CC(=O)Oc1ccccc1/C=C/C=O	1704588	JOWKJFRQPYWIMS-GQCTYLIASA-N	190.198	1.824	50	40	ADGB	
CO[C@H](C)Cl	6021091	QWELSYQNDFTISP-GSVOUGTGSA-N	94.541	1.218	50	40	ADGB	
O=C(O)c1ccc(CN=C=S)cc1	32172393	YJHAFHMZBVQRFC-UHFFFAOYSA-N	193.227	1.988	50	40	ADGB	
C/C=C\C(=O)OC(=O)/C=C\C	85878741	VJDDQSBNUHLBTD-GLIMQPGKSA-N	154.165	1.208	50	40	ADGB	
CCCN(CCC#N)C(=O)CCl	41620176	KBVOQDPCEYPYRR-UHFFFAOYSA-N	188.658	1.377	50	40	ADGB	
CC(C)/C=N/NC(=O)c1cccnc1	4910395	PITSZQRTJOXDCY-WUXMJOGZSA-N	191.234	1.453	50	40	ADGB	
N=C1NC[C@@H](Br)CS1	8614816	XTZGRSXNBZGQBF-GSVOUGTGSA-N	195.085	1.021	50	40	ADGB	
Cc1nnc(C(Cl)Cl)o1	101748749	AUJUFJUNZIASFC-UHFFFAOYSA-N	166.995	1.854	50	40	ADGB	in-vitro
ClCc1noc(CCl)n1	104719836	DGVAPROAWBSWQI-UHFFFAOYSA-N	166.995	1.547	50	40	ADGB	
CO[Si](C)(CC[C@@H](C)C#N)OC	199980472	XYVLBSAFHCWHDF-MRVPVSSYSA-N	187.315	1.901	50	40	ADGB	
N#CSCSC#N	1672030	JWZXKXIUSSIAMR-UHFFFAOYSA-N	130.197	1.372	50	40	ADGB	in-vitro
CC1=C(C#N)C(=O)N(C)C(C)(C)C1	3093190	PIWXAVWLDPAFQJ-UHFFFAOYSA-N	178.235	1.467	50	40	ADGB	
CC(=O)[C@@H](Br)C(C)C	3852083	KOYPMEVZVFOCDT-LURJTMIESA-N	179.057	1.995	50	40	ADGB	
CC(=O)O[C@@H](C)/C=C\C#N	5567356	ULTHKCZQZOGFLG-SYDCGGLASA-N	139.154	1.018	50	40	ADGB	
CCc1nnc(CCl)n1C	57217657	ZVRSNNKLRFIDGS-UHFFFAOYSA-N	159.620	1.116	50	40	ADGB	
COC(=O)OCCCl	59458230	JTAMKVMVSJVIKP-UHFFFAOYSA-N	138.550	1.008	50	40	ADGB	
CCCC[C@@H](Cl)C(=O)O	2507435	OMPRMWFZHLNRQJ-RXMQYKEDSA-N	150.605	1.869	50	40	ADGB	
C=C(C)CN(CC)C(=O)CCl	3268010	LISJPDPEWNFETA-UHFFFAOYSA-N	175.659	1.650	50	40	ADGB	in-vitro
CCCC/C(CC)=N/NC(N)=O	4099902	LDLQFBPKVPUDDY-JXMROGBWSA-N	171.244	1.611	50	40	ADGB	
O=C(CCl)N[C@H]1C[C@@H]2CC[C@H]1C2	4130539	ANWMKVWXYLYWNJ-CSMHCCOUSA-N	187.670	1.530	50	40	ADGB	
ClC[C@H]1O[C@H]1CCl	15879890	VUSYFNXNYLAECV-ZXZARUISSA-N	140.997	1.231	50	40	ADGB	
C[C@@H](Cl)C(=O)Nc1ccccn1	20206558	CGOIKYFFLOPCNZ-ZCFIWIBFSA-N	184.626	1.647	50	40	ADGB	
ClC[C@@H]1CO[C@H](CCl)O1	1676849	UEWOLBDFXLZFTD-UHNVWZDZSA-N	171.023	1.206	50	40	ADGB	
CS(=O)(=O)Sc1ccccc1	2526425	CCUZKOLVVYXTFE-UHFFFAOYSA-N	188.273	1.738	50	40	ADGB	in-vitro
C[C@H]1CC[C@@H](O)[C@H](C(=O)CCl)C1	4765006	QFRJYOQSODJUAT-XLPZGREQSA-N	190.670	1.591	50	40	ADGB	
Cc1cnn(CCBr)c1	37677054	ZNVBHEBIDPKSAE-UHFFFAOYSA-N	189.056	1.586	50	40	ADGB	in-vitro
C[C@H]1C[C@@H](Br)CCO1	69893843	XGUHBPURLJMNNN-WDSKDSINSA-N	179.057	1.949	50	40	ADGB	
O=C=N[C@@H]1CC=CCC1	70450801	YHTXKUQEAUWAPA-SSDOTTSWSA-N	123.155	1.431	50	40	ADGB	in-vitro
C[C@@H]1OCC[C@H]1C(=O)CCl	87224391	OBHJFJNRLRRQRC-NTSWFWBYSA-N	162.616	1.219	50	40	ADGB	
[C-]#[N+]Cc1ccc(C)nc1	106563039	JANRUIKPGFSONX-UHFFFAOYSA-N	132.166	1.809	50	40	ADGB	
PCC(Cl)Cl	116141781	AJZYRHXRWZWBAH-UHFFFAOYSA-N	130.942	1.665	50	40	ADGB	
O=C1O[C@@H](Cl)[C@@H](C(F)(F)F)O1	201113846	CURFGPLPAPNBSH-NHYDCYSISA-N	190.504	1.649	50	40	ADGB	
Cc1cc(N=C=S)no1	2582838	YADFBVUOBWXDRZ-UHFFFAOYSA-N	140.167	1.717	50	40	ADGB	
CC(C)C(=O)N/N=C\c1ccncc1	83259680	WAUNORAOQDDCFQ-GHXNOFRVSA-N	191.234	1.188	50	40	ADGB	
CCCCC/C=C\B(O)O	195759068	LDTJUGVTOZBIBN-SREVYHEPSA-N	142.007	1.135	50	40	ADGB	
CC1(C)[C@]2(C)CC[C@@]1(C(=O)NN)C2	217601624	RVHSAANFNOZVJZ-ZJUUUORDSA-N	182.267	1.193	50	40	ADGB	
COC(=O)N/N=C/C1CCCCC1	6566240	CLOMFWKQDYYXTB-JXMROGBWSA-N	184.239	1.909	50	40	ADGB	
Cc1noc([C@@H](C)Cl)n1	12505707	KIENAMKWOOZFOD-GSVOUGTGSA-N	146.577	1.678	50	40	ADGB	in-vitro
O=C=NC(=O)C1CCCCC1	41167174	OBDABCRPZWESIL-UHFFFAOYSA-N	153.181	1.429	50	40	ADGB	
COc1ncccc1N=C=O	61444784	MYTOJFRBRJWLAD-UHFFFAOYSA-N	150.137	1.058	50	40	ADGB	
C=C(C#N)CCl	1759957	QIBPJPNDSZRXRO-UHFFFAOYSA-N	101.536	1.305	50	40	ADGB	in-vitro
CCOc1ccccc1OC(=O)NN	3223749	WJQDYQCYXXIUOX-UHFFFAOYSA-N	196.206	1.047	50	40	ADGB	
O=C(Cl)c1ccc2n[nH]nc2c1	39056641	CJVLOOASHNOITA-UHFFFAOYSA-N	181.582	1.337	50	40	ADGB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)OC2=O	73257919	VFZDNKRDYPTSTP-LDWIPMOCSA-N	182.219	1.512	50	40	ADGB	
C=C(C#N)[C@@H](O)c1ccccn1	12480470	YRKFAVUBNBGXGF-SECBINFHSA-N	160.176	1.195	50	40	ADGB	
CO[C@@H]1OC(C#N)=C[C@H](C)[C@@H]1C(C)=O	13406504	QJXRDFWSAAEJOM-WQGWLQIFSA-N	195.218	1.238	50	40	ADGB	
O=C/C=C\c1ccccc1O	13547077	BSDNZCQPDVTDET-HYXAFXHYSA-N	148.161	1.604	50	40	ADGB	biogenic
C[C@@H]1C[C@H]1C(=O)CCl	39054713	HVRRRVQDZJXREN-RFZPGFLSSA-N	132.590	1.450	50	40	ADGB	
C[C@H](CC(=O)Cl)C(=O)Cl	100761440	XWGXLRRTBBCVMC-GSVOUGTGSA-N	169.007	1.543	50	40	ADGB	
ClC[C@@H]1CC(c2ccccn2)=NO1	217845185	SAKLUFTWNBHCNZ-ZETCQYMHSA-N	196.637	1.813	50	40	ADGB	
CC1=C[C@@H](N)N=N[C@H]1Cl	72482176	IEWOTWUNKIRLMC-CRCLSJGQSA-N	145.593	1.248	50	40	ADGB	
CCC[C@@](C)(O)C#N	81135741	DOTBWZRLSYDMSC-ZCFIWIBFSA-N	113.160	1.061	50	40	ADGB	
O=C(Cl)[C@@H]1C[C@H]2C=C[C@H]1C2	100350449	HXYXVFUUHSZSNV-LYFYHCNISA-N	156.612	1.964	50	40	ADGB	
CC(C)=NNC(=O)c1cccnc1	66883	OSHKFBRELFAFDX-UHFFFAOYSA-N	177.207	1.207	50	40	ADGB	
CC(=O)NNc1cccc(C)c1	9171753	UPSMFILKQKANND-UHFFFAOYSA-N	164.208	1.458	50	40	ADGB	
ClC[C@@H]1CC(Br)=NO1	34585865	SIFBDXQCIOWUQC-VKHMYHEASA-N	198.447	1.723	50	40	ADGB	
CN(Cc1ccncc1)C(=O)CCl	36776575	LGYSGESLMWKCCJ-UHFFFAOYSA-N	198.653	1.279	50	40	ADGB	
CCCNC(=O)CCBr	41737742	XDMOWODNXBIHHH-UHFFFAOYSA-N	194.072	1.298	50	40	ADGB	
CCCn1c(CC)ccc1C(=O)NN	226021917	IUKIDYDHOZTSPK-UHFFFAOYSA-N	195.266	1.064	50	40	ADGB	
O=C(O)[C@H]1[C@@H]2C[C@H]3[C@@H]1[C@@H]3[C@@H]2Cl	101336721	CUKQVVIKFMEADY-BJUQCWQQSA-N	172.611	1.190	50	40	ADGB	
Cc1cc(C=C(C#N)C#N)nn1C	2800054	RNNQVUKXWSRBSJ-UHFFFAOYSA-N	172.191	1.159	50	40	ADGB	
O=C1CC(c2ccccc2)CC(=O)O1	43409125	DNWAYXNMUKHONN-UHFFFAOYSA-N	190.198	1.634	50	40	ADGB	in-vitro
O=C1CCC[C@@H](CCl)C1	62715568	MGVAYWXDNWVXJP-ZCFIWIBFSA-N	146.617	1.985	50	40	ADGB	in-vitro
N#CC1=C(C(=O)O)CCC1	78210751	JGUITCOQVYLRNY-UHFFFAOYSA-N	137.138	1.075	50	40	ADGB	in-vitro
O=C1[C@@H](Cl)[C@H]2C=C[C@@H](C2)[C@@H]1Cl	103218391	GGEOOKDRCNLDQS-AXMZGBSTSA-N	191.057	1.976	50	40	ADGB	
C#C[Si](OCC)(OCC)OCC	195764966	CDZULFMEYKOAEF-UHFFFAOYSA-N	188.299	1.207	50	40	ADGB	in-vitro
N[C@@]12CC[C@@H](C[C@H]1Br)C2	238855894	TXJOHGYEKJPXRA-RRKCRQDMSA-N	190.084	1.651	50	40	ADGB	in-vitro
CC(C)C(=O)N/N=C/c1ccco1	4490403	DTMWNNQMYZJZSU-UXBLZVDNSA-N	180.207	1.386	50	40	ADGB	
Nc1cncc(CBr)c1	35569368	AODVXEWJBJZNKE-UHFFFAOYSA-N	187.040	1.559	50	40	ADGB	
ClCCNC1=NCCC1	40163954	VYIGETPDYVCSDM-UHFFFAOYSA-N	146.621	1.007	50	40	ADGB	
CC/C(C)=N\NC(=O)c1cccnc1	4595477	DNNLTFWCJZMTMC-WQLSENKSSA-N	191.234	1.597	50	40	ADGB	
CCC(C)(C)NC(=O)[C@@H](C)Cl	19430791	HPEFGDWNJFYURQ-ZCFIWIBFSA-N	177.675	1.919	50	40	ADGB	in-vitro
O=CC1=Cc2cccc(O)c2OC1	20284334	PMVXJAUNCXYUDO-UHFFFAOYSA-N	176.171	1.367	50	40	ADGB	
Cc1ccc(C)c(NC(=O)NN)c1	36948193	MWUHWRNBACSGLA-UHFFFAOYSA-N	179.223	1.299	50	40	ADGB	
N#C/C=C/C1CCOCC1	52179801	XXQAUNRVRBXMGN-OWOJBTEDSA-N	137.182	1.493	50	40	ADGB	
CO/C=C(\F)C(=O)Cl	98175117	ZEMRGMFMKBTFLT-IHWYPQMZSA-N	138.525	1.209	50	40	ADGB	
N#C/C(N)=C(C#N)/N=C\c1ccccc1	100435233	GYKRAPATCHYXOP-MCYFFYETSA-N	196.213	1.323	50	40	ADGB	
ClCCNCCBr	1621273	KFVNKCRZAGIKQX-UHFFFAOYSA-N	186.480	1.210	50	40	ADGB	
CC(C)C(=O)NNCc1ccccc1	1678586	RMVGKJHWIUFNLM-UHFFFAOYSA-N	192.262	1.463	50	40	ADGB	
Cn1ccc(CCl)cc1=O	32628431	QBJRHHYKYWPOEL-UHFFFAOYSA-N	157.600	1.124	50	40	ADGB	in-vitro
O=C(CCl)Nc1ccc(F)cn1	40441717	ZFBVEEYPFPJUCY-UHFFFAOYSA-N	188.589	1.398	50	40	ADGB	
COCC[C@H]1OC[C@@H](CCl)O1	1689213	CRCRELJJFDLPLN-RQJHMYQMSA-N	180.631	1.003	50	40	ADGB	
Cl[C@H]1CCO[C@H]1Cl	2026494	ZQHLMWUFVRLDRK-IUYQGCFVSA-N	140.997	1.579	50	40	ADGB	in-vitro
O=C/C=C/c1ccoc1	25722042	BOKCWGRHHJZSOB-OWOJBTEDSA-N	122.123	1.492	50	40	ADGB	
CC1=C[C@H](N)N=N[C@H]1Cl	72482175	IEWOTWUNKIRLMC-RFZPGFLSSA-N	145.593	1.248	50	40	ADGB	
CCOC(=O)/C(C#N)=C\c1ccoc1	4567316	PKUQHBIPNWVDSV-UITAMQMPSA-N	191.186	1.750	50	40	ADGB	
O=C(Cl)[C@@H]1C[C@@H]2C=C[C@@H]1C2	100001636	HXYXVFUUHSZSNV-FSDSQADBSA-N	156.612	1.964	50	40	ADGB	
[C-]#[N+]CC1CC1	106561834	BRPYATNOOFKSJC-UHFFFAOYSA-N	81.118	1.316	50	40	ADGB	
OB(O)/C=C/c1cccc(Cl)c1	169889177	GJVFZKMQTVCZFF-SNAWJCMRSA-N	182.415	1.365	50	40	ADGB	
Cl[C@H]1CCc2n[nH]cc2C1	575424392	KXRBOOUOHRMVKJ-LURJTMIESA-N	156.616	1.506	50	40	ADGB	
O=C=NC(=O)c1ccccc1F	39390658	REUCDVKHMVGFOG-UHFFFAOYSA-N	165.123	1.302	50	40	ADGB	
CCO/C=C(\C=O)C(C)C	71255768	JCEVZEFSLHTJQM-SOFGYWHQSA-N	142.198	1.762	50	40	ADGB	
ClCC[n+]1ccccc1	1561726	NADGRONFLUNJLY-UHFFFAOYSA-N	142.609	1.213	50	40	ADGB	
O=C(CCl)c1ccon1	39054720	OBDLJTHEFWKHEB-UHFFFAOYSA-N	145.545	1.096	50	40	ADGB	
OC1(CCCCl)CC1	104726737	PACSUMUBOSJKCI-UHFFFAOYSA-N	134.606	1.530	50	40	ADGB	
O=C(Cl)C1CC(F)(F)C1	107271239	KGCHVYYLIWLLFD-UHFFFAOYSA-N	154.543	1.797	50	40	ADGB	in-vitro
ClCCOCCBr	116586006	HZPOUOYGTRLTSS-UHFFFAOYSA-N	187.464	1.637	50	40	ADGB	
CC1(CBr)CCNCC1	401526664	GCVRELGIVUEAGF-UHFFFAOYSA-N	192.100	1.771	50	40	ADGB	
COC(CCCBr)OC	2581421	QPNPLSCMVPQSEZ-UHFFFAOYSA-N	197.072	1.780	50	40	ADGB	
C#CCCC(=O)Cl	39402275	ASAWAIQNAGKJFT-UHFFFAOYSA-N	116.547	1.165	50	40	ADGB	in-vitro
C[C@H]1C[C@H](Br)CCO1	69893840	XGUHBPURLJMNNN-NTSWFWBYSA-N	179.057	1.949	50	40	ADGB	
ClCSc1ncccn1	332907	RFJFZILWLCPSIX-UHFFFAOYSA-N	160.629	1.765	50	40	ADGB	
ClCCc1cscn1	19092526	SJKXFYXCQCXHIH-UHFFFAOYSA-N	147.630	1.924	50	40	ADGB	in-vitro
O=C/C(=C/O)c1nc2ccccc2[nH]1	100177546	KLDPXFHGAQCSGF-ALCCZGGFSA-N	188.186	1.661	50	40	ADGB	
CNC(=O)C(C)(CCl)CCl	1772715065	QMFZTQXBWCWPRN-UHFFFAOYSA-N	184.066	1.216	50	40	ADGB	
Cc1ncc(CCl)c(CO)c1O	236609	ACDHRNXIPTYGEZ-UHFFFAOYSA-N	187.626	1.327	50	40	ADGB	
CC(C)(C)NC(=O)CBr	873989	PZDSFKANPSFTPS-UHFFFAOYSA-N	194.072	1.296	50	40	ADGB	
CN1C(=CC#N)N(C)c2ccccc21	3324975	HNZUZSNCWCFZCJ-UHFFFAOYSA-N	185.230	1.938	50	40	ADGB	
NNC(=O)c1ccc(CCl)cc1	104563442	NZGMEOOQNZJPLJ-UHFFFAOYSA-N	184.626	1.029	50	40	ADGB	
ClCCCOCCCl	104712225	BSNQVJYYACQGQW-UHFFFAOYSA-N	157.040	1.871	50	40	ADGB	
O[C@H]1CCCCN1CCCCl	199543138	ZRKLIGLXSGFEPP-QMMMGPOBSA-N	177.675	1.420	50	40	ADGB	
O=C1OCC[C@H]1CCBr	32156087	IGLXGNWTGHUHHI-RXMQYKEDSA-N	193.040	1.335	50	40	ADGB	in-vitro
C=C[C@](C)(O)CBr	32218615	SWDKFXGQEDWIFI-YFKPBYRVSA-N	165.030	1.318	50	40	ADGB	
Nc1ncccc1CBr	35569717	ZDLOIYGWNBXDNB-UHFFFAOYSA-N	187.040	1.559	50	40	ADGB	
COc1ccccc1/C=N\NC(=O)O	17311114	DSUUKZXGFUPSEL-POHAHGRESA-N	194.190	1.297	50	40	ADGB	
CCCN1CC=C(C#N)CC1	62714244	ZEJUTYSERQHTMU-UHFFFAOYSA-N	150.225	1.552	50	40	ADGB	
O=C(OCCCl)n1ccnc1	1083812617	ZYAWTHDHDKQWHA-UHFFFAOYSA-N	174.587	1.107	50	40	ADGB	
C[C@]12NC(=O)S[C@@H]1CC=C(C#N)O2	4267619	KNCPARIVSMFBIK-HTRCEHHLSA-N	196.231	1.355	50	40	ADGB	
CC1(C)[C@@]2(C)CC[C@@]1(C(=O)NN)C2	217601702	RVHSAANFNOZVJZ-UWVGGRQHSA-N	182.267	1.193	50	40	ADGB	
O=C(OCCCCl)C(F)F	238520179	AGARSLQLPVWQTK-UHFFFAOYSA-N	172.558	1.424	50	40	ADGB	
CC/C(C)=N/NC(=O)c1cccnc1	17039955	DNNLTFWCJZMTMC-XYOKQWHBSA-N	191.234	1.597	50	40	ADGB	
CN(CC(F)(F)F)C(=O)CCl	37654109	MTJCJMIEJODJJX-UHFFFAOYSA-N	189.564	1.246	50	40	ADGB	in-vitro
BrCc1cc[nH]n1	40539539	HYCRIDFDPOZBTQ-UHFFFAOYSA-N	161.002	1.305	50	40	ADGB	in-vitro
N#CC1CC(Cl)C1	206870114	RWCOKURETJQQQK-UHFFFAOYSA-N	115.563	1.527	50	40	ADGB	
N#CSCC(=O)Nc1ccccc1	1690431	MQAQDCGJZXXNIA-UHFFFAOYSA-N	192.243	1.839	50	40	ADGB	
BrC[C@H]1CCCN1	21299267	KMIDALMOELWSMC-RXMQYKEDSA-N	164.046	1.133	50	40	ADGB	
CCc1cc(C(=O)Cl)nn1C	26511306	BDBHUMLFVLDGGJ-UHFFFAOYSA-N	172.615	1.362	50	40	ADGB	in-vitro
C[C@@H]1C[C@H](Br)CCO1	69893837	XGUHBPURLJMNNN-PHDIDXHHSA-N	179.057	1.949	50	40	ADGB	
CCO/C=C\C(=O)Cl	77052817	SFMFACMIOWQIPR-ARJAWSKDSA-N	134.562	1.302	50	40	ADGB	
CCN1CC[C@@H](Br)C1=O	82606466	QMRGQOUTQLPNCD-RXMQYKEDSA-N	192.056	1.002	50	40	ADGB	in-vitro
CC(C)C(=O)N/N=C\c1ccccn1	83259682	SSOAGEBQHWIKBA-GHXNOFRVSA-N	191.234	1.188	50	40	ADGB	
O=C(CCl)OCC1CC1	1638464	UNBGDHXJUAKPFF-UHFFFAOYSA-N	148.589	1.178	50	40	ADGB	
NC(=O)NNc1ccc(Cl)cc1	2583408	ZPKHRIKIPQGDKU-UHFFFAOYSA-N	185.614	1.335	50	40	ADGB	
Nc1ccc(OCCCl)cc1	5161893	JQRJWBDPSJFJPY-UHFFFAOYSA-N	171.627	1.886	50	40	ADGB	in-vitro
CC[C@@H](C)NC(=O)[C@H](C)Cl	19519242	RECKOKCQSMADRC-RITPCOANSA-N	163.648	1.528	50	40	ADGB	in-vitro
O=C(Cl)OC1CCOCC1	90397019	LXPXWKCKQMBYBS-UHFFFAOYSA-N	164.588	1.541	50	40	ADGB	in-vitro
N#Cc1cncc(CCl)c1	95642215	XHUTYLPZWIBCIZ-UHFFFAOYSA-N	152.584	1.692	50	40	ADGB	
Cl[C@@H]1OCC[C@H]1Cl	95793049	ZQHLMWUFVRLDRK-QWWZWVQMSA-N	140.997	1.579	50	40	ADGB	in-vitro
CCn1nc(C(=O)Cl)cc1C	96025106	NDNFDQLCVMGDLN-UHFFFAOYSA-N	172.615	1.590	50	40	ADGB	
O=C1N[C@@H](C2CCCCC2)C(=O)O1	164504042	QVEMVXCCHSUMDU-ZETCQYMHSA-N	183.207	1.202	50	40	ADGB	
O=C(Cl)C(F)(F)C(F)(F)F	5178388	SHMNLEQWIMKCQA-UHFFFAOYSA-N	182.475	1.949	50	40	ADGB	
CC(C)[C@]1(C)CC(=O)OC1=O	100563043	CRWBPFAFNCRLIS-QMMMGPOBSA-N	156.181	1.122	50	40	ADGB	in-vitro
O=C/C=C\c1ccco1	6096965	VZIRCHXYMBFNFD-IWQZZHSRSA-N	122.123	1.492	50	40	ADGB	endogenous,in-man
NC(=O)N/N=C\C1CCCCC1	17162530	WUAXVDNYEQYERZ-POHAHGRESA-N	169.228	1.221	50	40	ADGB	
O=C(Cl)[C@@H](F)C(F)(F)F	34211598	GMRSPMMMBKHFKU-PVQJCKRUSA-N	164.485	1.652	50	40	ADGB	
O=C1O[C@H](C(=O)Cl)c2ccccc21	39057099	XYKAJXOSGYGAMQ-ZETCQYMHSA-N	196.589	1.664	50	40	ADGB	
CC1(C)[C@H]2C[C@@]1(C)C(=O)OC2=O	101012964	JJGUWUOQYXQYPN-CDUCUWFYSA-N	168.192	1.122	50	40	ADGB	
CCc1nnc([C@H](C)Cl)o1	21949215	PKVYWEWVLIJCEQ-BYPYZUCNSA-N	160.604	1.932	50	40	ADGB	
CC(=O)NNc1ccc(Cl)cn1	45820205	WHBWZPJAKQQXSE-UHFFFAOYSA-N	185.614	1.198	50	40	ADGB	
O=C(O)C(=O)CCCCCCl	78419266	ZJUYOWJXXHLBOO-UHFFFAOYSA-N	178.615	1.439	50	40	ADGB	
CCCCN(N=O)C(C)=O	5049224	RPNWAEKMPVJROR-UHFFFAOYSA-N	144.174	1.316	50	40	ADGB	
CC(=O)N/N=C(\C)c1ccccc1O	5381459	VRUZYCFKHJOULV-YRNVUSSQSA-N	192.218	1.252	50	40	ADGB	
CCCCOC(=O)CBr	5513982	NMEGSGKCIWQRDB-UHFFFAOYSA-N	195.056	1.725	50	40	ADGB	in-vitro
CC(C)CCNC(=O)[C@H](C)Cl	19511474	FFVVYXGZRFGDQB-ZETCQYMHSA-N	177.675	1.776	50	40	ADGB	in-vitro
OC[C@H]1CCCCN1CCCCl	42432476	FKBZPSAJMHSTJQ-SECBINFHSA-N	191.702	1.462	50	40	ADGB	
C[C@H]1OCC[C@H]1C(=O)CCl	87224389	OBHJFJNRLRRQRC-PHDIDXHHSA-N	162.616	1.219	50	40	ADGB	
Cc1ncc([N+](=O)[O-])n1CCCl	15894706	FSFWMJBQLWFXSM-UHFFFAOYSA-N	189.602	1.339	50	40	ADGB	in-vitro
CC(C)(C)/C=C(/C#N)C(=O)O	43291274	NJCRQFJRXAZYEJ-XQRVVYSFSA-N	153.181	1.567	50	40	ADGB	
C[C@H](O)CCCCl	2513622	FLSMMDCDBMBKCE-YFKPBYRVSA-N	122.595	1.386	50	40	ADGB	in-vitro
CCCC(=O)Br	2569726	QAWBXZYPFCFQLA-UHFFFAOYSA-N	151.003	1.708	50	40	ADGB	
CC(=O)N/N=C/c1cccc(Cl)c1	3140728	URZHBQZNDOMZIZ-IZZDOVSWSA-N	196.637	1.810	50	40	ADGB	
CC1(C)CC(=O)C=C(C=O)C1	75539500	PIGJMFZYQUTSNI-UHFFFAOYSA-N	152.193	1.501	50	40	ADGB	
Cc1nnc([C@H](C)Br)o1	95097274	AJUMIDGKOBEJNN-VKHMYHEASA-N	191.028	1.834	50	40	ADGB	
CC1(C)CCCC/C1=N\NC(N)=O	18054240	QPOUFWUVMCPNPK-YRNVUSSQSA-N	183.255	1.611	50	40	ADGB	
N#C/C=C1/C(=O)Nc2ccccc21	38265773	YLSUPMWMHFXGHW-VMPITWQZSA-N	170.171	1.546	50	40	ADGB	in-vitro
CNC(=O)[C@H](Cl)c1ccccc1	34589532	PCQWDPPCRNFWOZ-MRVPVSSYSA-N	183.638	1.713	50	40	ADGB	in-vitro
Br[C@@H]1[C@H]2CC[C@H]1NC2	100194380	RNAJUDJSHSNSBR-KVQBGUIXSA-N	176.057	1.132	50	40	ADGB	
O[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1Cl	257353315	QMEJABBJPKHUJS-ZTYPAOSTSA-N	146.617	1.385	50	40	ADGB	
ClCC[N+]1(CCCl)CCCO1	1758969	PKFHCHMEKXBANJ-UHFFFAOYSA-N	199.101	1.616	50	40	ADGB	
C/C=C(\C#N)CC	75516926	ZJPQPBRWBXBMRY-UTCJRWHESA-N	95.145	1.866	50	40	ADGB	
NC(=O)C(Cl)(Cl)CCCl	1599307	VXJSKBJIFIRSSZ-UHFFFAOYSA-N	190.457	1.275	50	40	ADGB	
CC(C)c1ccc(NC(=O)NN)cc1	2528164	HJVPUQQHAGSWHY-UHFFFAOYSA-N	193.250	1.805	50	40	ADGB	
C/C=N/NC(=O)CCc1ccccc1	5621350	NMHYOJYADAMWKE-SWGQDTFXSA-N	190.246	1.741	50	40	ADGB	
CC(=N)NNC(=O)OC(C)(C)C	95627702	MROPCTMTKIHNFN-UHFFFAOYSA-N	173.216	1.013	50	40	ADGB	in-vitro
OCc1ccccc1CCCl	95934321	WNPKWSMUPIKXEX-UHFFFAOYSA-N	170.639	1.960	50	40	ADGB	
C[C@](C#N)(NC(=O)CCl)C1CC1	3886761	MKSQURQXAPQYAE-MRVPVSSYSA-N	186.642	1.034	50	40	ADGB	in-vitro
COc1ccc(O)c(/C=C\C=O)c1	12416853	AQYVEMYTTRZFIQ-IHWYPQMZSA-N	178.187	1.613	50	40	ADGB	
Fc1cc(N=C=S)ccn1	306874557	DVAZHEDAHWEVFW-UHFFFAOYSA-N	154.169	1.955	50	40	ADGB	
CCCN(CC1CC1)C(=O)CCl	3268015	HBRDBSOOZIZPIC-UHFFFAOYSA-N	189.686	1.874	50	40	ADGB	
COc1ccc(OC)c(/C=C\C=O)c1	17424368	QODHTNANDXLRSB-ARJAWSKDSA-N	192.214	1.916	50	40	ADGB	
CC1(C)CC(=O)C(C=O)=C(O)C1	4877493	YMDXCKVCVBUZFD-UHFFFAOYSA-N	168.192	1.387	50	40	ADGB	
CC1(NC(=O)CCl)CCCC1	6348099	ZSPRIBBGPWBOBU-UHFFFAOYSA-N	175.659	1.674	50	40	ADGB	
Cc1noc(C)c1C(=O)CCl	40177160	JGDOELZBDNZYDP-UHFFFAOYSA-N	173.599	1.713	50	40	ADGB	in-vitro
N#C/C(=C/[C@H]1C[C@@H]2C=C[C@@H]1C2)C(N)=O	102319396	IPNONMLKDJECAE-GSYVTDRKSA-N	188.230	1.134	50	40	ADGB	
O=c1[nH]n(CCl)c2ccccc12	104516231	BUKWGGKTFANJFB-UHFFFAOYSA-N	182.610	1.526	50	40	ADGB	
CC(=O)NN=C1CCCC1	5383086	IAJXWJFGEACIKM-UHFFFAOYSA-N	140.186	1.053	50	40	ADGB	
O=C1O[C@H]2[C@@H]3C[C@H](C[C@H]13)[C@H]2Cl	100494810	UIRGCERYHLFSKK-ZFYZTMLRSA-N	172.611	1.175	50	40	ADGB	
C[C@@H](Cl)[Si](C)(N)c1ccccc1	195760960	JGRYJWLWJWWMNK-KBPLZSHQSA-N	199.757	1.594	50	40	ADGB	
Cl[C@@H]1CCOC1	32162207	FPHNWFFKQCPXPI-SCSAIBSYSA-N	106.552	1.014	50	40	ADGB	in-vitro
ClCc1nc(Br)no1	33834949	CAISPEWLBGCIAC-UHFFFAOYSA-N	197.419	1.571	50	40	ADGB	
CC1(CCBr)N=N1	95829687	WFYMPPCLRKCDPF-UHFFFAOYSA-N	163.018	1.953	50	40	ADGB	
COC(=O)[C@@H](N=C=O)c1ccccc1	2524713	SHKLHQANVPYACZ-VIFPVBQESA-N	191.186	1.237	50	40	ADGB	
C/C(C#N)=C/Br	2539354	VAVDVRKEPBGVMB-RQOWECAXSA-N	145.987	1.809	50	40	ADGB	
O=C(Cl)COCCCl	65739269	RTSGMUHVJLAAAU-UHFFFAOYSA-N	156.996	1.007	50	40	ADGB	in-vitro
Cn1nccc1CCCl	69021938	AZJCOEIXXHKICT-UHFFFAOYSA-N	144.605	1.201	50	40	ADGB	in-vitro
Cc1cc(C)c(CC(=O)NN)cc1C	225009319	XANBKTDYUASLRX-UHFFFAOYSA-N	192.262	1.144	50	40	ADGB	
CC(/C=C(\C)O)=C(C#N)C#N	2038493	OTZFSIOFDZFHHJ-XVNBXDOJSA-N	148.165	1.812	50	40	ADGB	
CC1(C)C(=O)CC[C@H](SC#N)C1=O	16577134	UGGZTNSLXZTCAX-LURJTMIESA-N	197.259	1.527	50	40	ADGB	
Cc1cccc(C(=O)Cl)n1	20248553	UXYLOINHCQMHHY-UHFFFAOYSA-N	155.584	1.769	50	40	ADGB	
CN(C)CCCCBr	40990063	JLOWNBACZCLCEP-UHFFFAOYSA-N	180.089	1.723	50	40	ADGB	in-vitro
CC(C)(C)[C@H](Cl)C(=O)O	163884	MRMBZUFUXAUVPR-SCSAIBSYSA-N	150.605	1.725	50	40	ADGB	
C[C@H]1C(Cl)[C@@H]1C	1730168	YXHSATNSCPQKFK-QWWZWVQMSA-N	104.580	1.880	50	40	ADGB	
COC1(C(=O)Cl)CCC1	39055951	ONYGRFODCWDWMN-UHFFFAOYSA-N	148.589	1.321	50	40	ADGB	in-vitro
O=C(Cl)c1ccc(F)cc1O	39056475	SJDBLQBTGDUWEB-UHFFFAOYSA-N	174.558	1.910	50	40	ADGB	
C[C@H]1C[C@H]1C(=O)CCl	39054714	HVRRRVQDZJXREN-CRCLSJGQSA-N	132.590	1.450	50	40	ADGB	
Fc1ccnc(N=C=S)c1	238573871	PRIOXZWROBJJBH-UHFFFAOYSA-N	154.169	1.955	50	40	ADGB	
CO[C@H]1[C@@H]2CC[C@H]1[C@@H](N=O)[C@H]2Cl	5031353	NAOGWCBWGSVAFB-HNEXDWKRSA-N	189.642	1.784	50	40	ADGB	
CC1CCC(N=C=O)CC1	16696709	SWSXEZOUBBVKCO-UHFFFAOYSA-N	139.198	1.901	50	40	ADGB	
O=C/C(=C/O)c1ccccc1	100422175	UPAOZWQVAHWEST-TWGQIWQCSA-N	148.161	1.784	50	40	ADGB	
CC(C)[C@H](C#N)C(=O)Cl	231556025	RFEYQFRMEONOSX-YFKPBYRVSA-N	145.589	1.548	50	40	ADGB	
N#C/C(=C\C(=O)O)c1cccs1	1398078	MDGHZQVAUAPUDQ-GQCTYLIASA-N	179.200	1.740	50	40	ADGB	
CNNC(=O)OCc1ccccc1	34743894	PRIYUSMWEKKHHT-UHFFFAOYSA-N	180.207	1.047	50	40	ADGB	in-vitro
FC(F)COCCCl	72265700	BXBIENACBTXTFH-UHFFFAOYSA-N	144.548	1.507	50	40	ADGB	in-vitro
C/C=C/C(=O)N=C=S	4253936	GGYYXENTGJDZTN-NSCUHMNNSA-N	127.168	1.192	50	40	ADGB	in-vitro
C=CCNC(=O)[C@H](C)Br	34534519	CFYKNMBQJUZHJN-YFKPBYRVSA-N	192.056	1.072	50	40	ADGB	
CCOC(=O)/C(C=O)=C(/C)Cl	91695890	HXIZWZRSIGKIDL-WAYWQWQTSA-N	176.599	1.261	50	40	ADGB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)OC2=O	100015401	VFZDNKRDYPTSTP-WKEGUHRASA-N	182.219	1.512	50	40	ADGB	
CNC(C)(C)CBr	124975877	UAHFHYNNHSDTOA-UHFFFAOYSA-N	166.062	1.379	50	40	ADGB	
CCCn1c(C)cc(C(=O)NN)c1C	223696131	HGPLNCPTRLQWAG-UHFFFAOYSA-N	195.266	1.118	50	40	ADGB	
Cc1nn(C)c(Cl)c1C(=O)Cl	36404709	WIWMMJPXRWAZBB-UHFFFAOYSA-N	193.033	1.761	50	40	ADGB	
CC1=C(C#N)CC(C#N)=C(C)N1	407598	MAUZXJAHIVAEBF-UHFFFAOYSA-N	159.192	1.575	50	40	ADGB	
COC(=O)/C(C#N)=C\c1ccco1	5248331	KRGNLCAXPGOHQH-ALCCZGGFSA-N	177.159	1.360	50	40	ADGB	
O=C(O)C1[C@@H]2C[C@H]1[C@H](Cl)[C@@H]2Cl	5410000	MFMXUIWLKSJDHV-RGSKNBDSSA-N	195.045	1.552	50	40	ADGB	
N#C/C=C/c1cccc(N)c1	38609521	CVKITALHWMTERN-DUXPYHPUSA-N	144.177	1.806	50	40	ADGB	
Cc1cncc(N=C=O)c1	83141975	XYUUTKAAAWSUCU-UHFFFAOYSA-N	134.138	1.357	50	40	ADGB	
O=C1OC(O)=C(Cl)[C@@H]1Cl	100046707	BKQVNOXMCCLNBL-SFOWXEAESA-N	168.963	1.117	50	40	ADGB	
O=C(O)N/N=C/c1ccccc1Cl	1679465	KGKZGVYMRMLXQH-BJMVGYQFSA-N	198.609	1.942	50	40	ADGB	
O=C1[C@H]2CC[C@@H](C2)[C@H]1Cl	100404679	PQRKEKMZLKKQOP-HCWXCVPCSA-N	144.601	1.593	50	40	ADGB	
CCOC(=O)N(C(C)C)[N+](=O)[O-]	1668626	GAGGRUKAQFFMBC-UHFFFAOYSA-N	176.172	1.045	50	40	ADGB	
CSC(=C(C#N)C#N)N1CCCC1	6941006	XBIIOFSXNLOVJL-UHFFFAOYSA-N	193.275	1.704	50	40	ADGB	
Cn1nc(CCl)cc1[N+](=O)[O-]	72209580	RXVPLFZDYRMKRY-UHFFFAOYSA-N	175.575	1.067	50	40	ADGB	
C/C=C\C(=O)OC(=O)/C=C/C	100020819	VJDDQSBNUHLBTD-CIIODKQPSA-N	154.165	1.208	50	40	ADGB	
ClCC1=CSC2=NCCCN12	6658025	XTBXEVZQUSXDJR-UHFFFAOYSA-N	188.683	1.875	50	40	ADGB	in-vitro
O=C(/C=C/Cl)CCl	44564099	HFDIJTIPFVXOED-OWOJBTEDSA-N	138.981	1.547	50	40	ADGB	in-vitro
CCCN1CCC=C(C#N)C1	62714251	YFFXGJBAGPLWDQ-UHFFFAOYSA-N	150.225	1.552	50	40	ADGB	
CC1(C)SCC=C1C=O	75528877	XIADMCMCKIBOHE-UHFFFAOYSA-N	142.223	1.637	50	40	ADGB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)OC2=O	100015397	VFZDNKRDYPTSTP-LHLIQPBNSA-N	182.219	1.512	50	40	ADGB	
CCCC(=O)OCCOCCCl	6755952	LUAQLPWBMWDDHI-UHFFFAOYSA-N	194.658	1.585	50	40	ADGB	
C[C@@H](Cl)C(=O)Nc1cccc(O)c1	12016194	XWEYYSWPZLLVOO-ZCFIWIBFSA-N	199.637	1.958	50	40	ADGB	
C/C(C[C@H]1CC=CCC1)=N\NC(N)=O	17289838	BWNOFZORGFVZRJ-KWINOFQJSA-N	195.266	1.777	50	40	ADGB	
Nc1cccc(CBr)n1	96034657	QLRTVZKXTUGXHT-UHFFFAOYSA-N	187.040	1.559	50	40	ADGB	
O=C(O)C(Cl)(Cl)CCl	1665052	QZEKHJXYZSJVCL-UHFFFAOYSA-N	177.414	1.484	50	40	ADGB	
Cc1cc(NC(=O)[C@H](C)Cl)no1	2647821	AMPCKEHGPBNMAD-YFKPBYRVSA-N	188.614	1.549	50	40	ADGB	
N#CC1=C2CCC[C@@H]2SC1=O	5613000	FSPHHRSGVHJGTH-ZETCQYMHSA-N	165.217	1.632	50	40	ADGB	
C=C[C@@H](O)CCBr	6129902	YGIZZUXMUDVKCN-RXMQYKEDSA-N	165.030	1.318	50	40	ADGB	
Cc1cc(CCl)c[nH]c1=O	72222707	IEICCEIPDGMKPM-UHFFFAOYSA-N	157.600	1.422	50	40	ADGB	
C=C/C=N/NC(=O)Cc1ccccc1	5613093	ZFLRUJKYVLANRW-XYOKQWHBSA-N	188.230	1.517	50	40	ADGB	
Cc1cccc([C@H](Cl)C(N)=O)c1	50978933	RTDPXDNYNKYRQR-QMMMGPOBSA-N	183.638	1.760	50	40	ADGB	
Cn1c(CCl)nc2cnccc21	84132788	DTQSQSKPWIDKCU-UHFFFAOYSA-N	181.626	1.707	50	40	ADGB	
CCc1noc([C@@H](C)Cl)n1	12505709	BWOGFLPPYSALHT-SCSAIBSYSA-N	160.604	1.932	50	40	ADGB	in-vitro
CC[C@H](C)[C@@H](C)/C(C)=N\NC(N)=O	16929759	XEPIXBTTZFZQMM-WEUXULQRSA-N	185.271	1.713	50	40	ADGB	
O=C1Nc2ccccc2[C@H]1Cl	100818188	WTARYLJJYFWAJJ-SSDOTTSWSA-N	167.595	1.919	50	40	ADGB	
Cl[C@H]1CCc2oncc2C1	575424060	JWHWMBNYYUUZRZ-LURJTMIESA-N	157.600	1.771	50	40	ADGB	
COC(=O)CSSC(C)C	1626923	INRDRMCPWXCFJX-UHFFFAOYSA-N	180.294	1.949	50	40	ADGB	
O=C(O)[C@H]1CC[C@@H](Br)C1	4202796	LATBCFLVKUVJLV-CRCLSJGQSA-N	193.040	1.635	50	40	ADGB	
[C-]#[N+][C@@H](C(=O)OC)[C@@H](C)CC	95713419	DMWCFKAFLLZZPE-NKWVEPMBSA-N	155.197	1.493	50	40	ADGB	
C[C@@H](F)COCCCl	1083806976	IHMMKKZXCSECMS-RXMQYKEDSA-N	140.585	1.600	50	40	ADGB	
N#CC(C#N)=C1SCS1	1730218	ZKJSHCHPIMUIFQ-UHFFFAOYSA-N	154.219	1.683	50	40	ADGB	
O=C(CS)NNc1ccccc1	13547059	KLBKMBLSWJXGJT-UHFFFAOYSA-N	182.248	1.060	50	40	ADGB	
Cc1ccc(NC(=O)[C@@H](C)Cl)nc1	19812481	ACVVTQPBRPJDFZ-SSDOTTSWSA-N	198.653	1.956	50	40	ADGB	
CCC(=O)N=C=S	22149244	LYULLJDMUFOQHU-UHFFFAOYSA-N	115.157	1.026	50	40	ADGB	
CCOC(=O)CC/C(C)=C/C#N	43762066	PAYJGWUVHZKBOT-SOFGYWHQSA-N	167.208	1.800	50	40	ADGB	
CCCCCOC[C@@H](O)CCl	1556621	RONHEAQGRBGOCO-QMMMGPOBSA-N	180.675	1.793	50	40	ADGB	
CC1(C)COC(=O)/C1=C\C#N	5640260	DOIVWBXNATYVFJ-ZZXKWVIFSA-N	151.165	1.019	50	40	ADGB	
CCOC(=O)N(C)/N=N\C	17142727	GESXCZVUZIBFRC-SREVYHEPSA-N	145.162	1.072	50	40	ADGB	
OCc1cccc(CCl)c1	21994833	ITAQTOPTBMDQGK-UHFFFAOYSA-N	156.612	1.918	50	40	ADGB	
C[C@@H](Cl)[C@H]1CO1	34380549	MOBNLCPBAMKACS-QWWZWVQMSA-N	106.552	1.013	50	40	ADGB	
[C-]#[N+]CCC[C@H]([N+]#[C-])C(=O)OC	95698185	IARKYELRQUOOJN-ZETCQYMHSA-N	166.180	1.147	50	40	ADGB	
NC(=O)[C@@H](Cl)Cc1ccccc1	8637855	HKNRCOYJYGAXHT-QMMMGPOBSA-N	183.638	1.322	50	40	ADGB	
NCCc1ccc(CCCl)cc1	44368053	PTYXDQCWWRWMRN-UHFFFAOYSA-N	183.682	1.969	50	40	ADGB	
Cc1cn(C)nc1CCl	104687784	MXLQFVQFPLGUPJ-UHFFFAOYSA-N	144.605	1.467	50	40	ADGB	
[C-]#[N+]Cc1cccnc1C	106563020	CBUACPZGQBZISO-UHFFFAOYSA-N	132.166	1.809	50	40	ADGB	
C[Si](C)(C)O[C@H]1CCC[C@H]1N	195771872	WHFKCXDXNIAXAL-SFYZADRCSA-N	173.332	1.718	50	40	ADGB	
Nc1nc(CCl)nc2ccccc12	7814926	MOJZKOQRWCHOTE-UHFFFAOYSA-N	193.637	1.951	50	40	ADGB	in-vitro
Cn1nc(C2CC2)cc1C(=O)Cl	39056677	VLNJTKBTGMOMSU-UHFFFAOYSA-N	184.626	1.677	50	40	ADGB	
C[C@]1(CBr)COCCO1	1772717984	BJKMWDZDHYJYTI-LURJTMIESA-N	195.056	1.187	50	40	ADGB	
O=C(CCl)c1cccc(O)c1	39350382	AMDGKNCPOGBBQI-UHFFFAOYSA-N	170.595	1.814	50	40	ADGB	
Cc1ccc(C(=O)Cl)c(N)c1	98213481	QJIJNTQWXYSKCJ-UHFFFAOYSA-N	169.611	1.956	50	40	ADGB	
C#CCI	1562137	WGCICQJXVYFFCA-UHFFFAOYSA-N	165.961	1.055	50	40	ADGB	
C/C=N/NC(=O)c1ccc(O)cc1	3899023	SCEYAEMXXGZFAK-WTDSWWLTSA-N	178.191	1.128	50	40	ADGB	
CC(=O)N/N=C(\C)c1cccs1	4990998	GSNOEWMBRGYZNH-RMKNXTFCSA-N	182.248	1.608	50	40	ADGB	
N#C/C(=C/c1ccccc1F)C(=O)O	6513686	DESWKKYKBFHUTI-YVMONPNESA-N	191.161	1.817	50	40	ADGB	
CN(C(=O)CCl)c1nccs1	6667691	MNLNQNVBHSEHRY-UHFFFAOYSA-N	190.655	1.345	50	40	ADGB	in-vitro
CCOC(=O)CC/C(C)=C\C#N	71785952	PAYJGWUVHZKBOT-VURMDHGXSA-N	167.208	1.800	50	40	ADGB	
CNC(=O)Oc1ccc([N+](=O)[O-])cc1	1716477	CKMRVKWJCOOIFK-UHFFFAOYSA-N	196.162	1.313	50	40	ADGB	
C=C(Br)C#N	1845576	CMPIGRYBIGUGTH-UHFFFAOYSA-N	131.960	1.419	50	40	ADGB	
CC(=O)N/N=C(\C)c1ccc(C)cc1	5380100	MTXCOFILHDZIOA-FMIVXFBMSA-N	190.246	1.855	50	40	ADGB	
CCC[C@@H](Cl)C(=O)OCC	32175561	ZAOIIUSDMKVQJW-ZCFIWIBFSA-N	164.632	1.957	50	40	ADGB	in-vitro
Cc1cc(C)n(C(=O)CCl)n1	809713	YVMYJRFNPDUKDA-UHFFFAOYSA-N	172.615	1.379	50	40	ADGB	in-vitro
CC(C)(C)S(=O)(=O)CCCCl	1682311	UDOAUTTXEQXIMQ-UHFFFAOYSA-N	198.715	1.829	50	40	ADGB	
NC(=O)N/N=C1\CC[C@@H]2CCC[C@H]1C2	12343466	RGGLASWWZWZVPR-YDJLVNIZSA-N	195.266	1.611	50	40	ADGB	
CCCCCCC/C=C\B(O)O	195784713	QQYXRMSFSNQEBV-HJWRWDBZSA-N	170.061	1.915	50	40	ADGB	
CCc1oncc1CCl	409422854	LBWDGJXNWXPKIO-UHFFFAOYSA-N	145.589	1.976	50	40	ADGB	
C=C(C#N)CCC#N	1995300	NGCJVMZXRCLPRQ-UHFFFAOYSA-N	106.128	1.370	50	40	ADGB	in-vitro
N#C[C@H](O)c1ccccc1[N+](=O)[O-]	8383157	YIBWLYSNBNNELO-QMMMGPOBSA-N	178.147	1.152	50	40	ADGB	
C/C(C[C@H]1CC=CCC1)=N/NC(N)=O	4777524	BWNOFZORGFVZRJ-RILYUOAZSA-N	195.266	1.777	50	40	ADGB	
CC1=CC(C)=C(C#N)[C@H](N(C)C)N1	19323751	HMBVDRSQSDRQPN-JTQLQIEISA-N	177.251	1.221	50	40	ADGB	
C=CCC[C@H](O)CCl	85221499	YDIUXTQZSCDIFD-LURJTMIESA-N	134.606	1.552	50	40	ADGB	
CC(=O)OC(C#N)=C(C)C	104508949	YGOJDMKEYQTFRJ-UHFFFAOYSA-N	139.154	1.367	50	40	ADGB	
Cn1cccc1C(=O)Cl	2389443	JOYDZQJINHJNPM-UHFFFAOYSA-N	143.573	1.404	50	40	ADGB	
CN(C)/C=C(\C#N)C(=O)C(F)(F)F	3048539	QYIZWLYRTYESAI-SNAWJCMRSA-N	192.140	1.087	50	40	ADGB	
Cl[C@H]1C[C@@H]2O[C@H](Cl)C[C@H]2O1	5328452	PZJFLZJWYKVKIT-GUCUJZIJSA-N	183.034	1.694	50	40	ADGB	
CCCOC(=O)[C@@H](Cl)CC	5835527	NZHZYDSYLLWKOK-LURJTMIESA-N	164.632	1.957	50	40	ADGB	
COc1ccc([C@H](O)C#N)cc1	85546922	WLDAAMXETLHTER-SECBINFHSA-N	163.176	1.252	50	40	ADGB	
Cn1nc2c(c1CCl)CCC2	164871498	IDHIQUQBAYDMFG-UHFFFAOYSA-N	170.643	1.648	50	40	ADGB	
COCOCCCCCl	98174971	JYZABKPVIBWMKC-UHFFFAOYSA-N	152.621	1.626	50	40	ADGB	
O=[N+]([O-])CCCCCBr	113261320	AWYIAICEJMLNSZ-UHFFFAOYSA-N	196.044	1.828	50	40	ADGB	
C=COCCBr	140358346	PPUZXOKAOIOPIE-UHFFFAOYSA-N	151.003	1.541	50	40	ADGB	
O=[S@@]1Nc2ccccc2S1	4919555	ZXKRHAKTQWHNEC-SNVBAGLBSA-N	171.246	1.783	50	40	ADGB	
C[C@]1(CCl)CCO1	97439028	JOTAIRZUVUYQAX-RXMQYKEDSA-N	120.579	1.404	50	40	ADGB	
CC(C)[C@]12CC[C@@](C)(O1)C(=O)OC2=O	100363726	PHOSJGRFHWCOJR-ZJUUUORDSA-N	198.218	1.034	50	40	ADGB	
CC[C@@H]1C(=O)OC(=O)c2ccccc21	103697365	WBWONBMFLJITIB-ZETCQYMHSA-N	190.198	1.877	50	40	ADGB	
OCCCCC#CCBr	196482133	HROBTWXJWINUJM-UHFFFAOYSA-N	191.068	1.547	50	40	ADGB	
CN(C)C(=O)/C=C/CBr	258024464	OFBHRFQOAARPHM-ONEGZZNKSA-N	192.056	1.026	50	40	ADGB	
CCCCCCCNNC(=O)OC	1684157	QKAAJELMNKSECU-UHFFFAOYSA-N	188.271	1.817	50	40	ADGB	
CN(N)C(=O)Nc1cccc(Cl)c1	1717393	GOJFPVSYYCKIRG-UHFFFAOYSA-N	199.641	1.677	50	40	ADGB	
Cn1nc(C(=O)Cl)cc1C1CC1	26511303	CDAUXPHBVXWTNN-UHFFFAOYSA-N	184.626	1.677	50	40	ADGB	in-vitro
Cl[C@H]1[C@H]2C=C[C@@H](C2)C12OCCO2	104100324	UANZPCUCKJLLMF-FXQIFTODSA-N	186.638	1.543	50	40	ADGB	
CSC(=C(C#N)C#N)N(C)C	4108992	UZUNDVJTFGWNHN-UHFFFAOYSA-N	167.237	1.170	50	40	ADGB	
N#C/C(=C/[C@@H]1C[C@H]2C=C[C@@H]1C2)C(N)=O	6645070	IPNONMLKDJECAE-OTHSWWTRSA-N	188.230	1.134	50	40	ADGB	
C[C@H]1CCCC/C1=N/NC(N)=O	104173274	ZOMWHULATAXVJE-FQUWQITNSA-N	169.228	1.221	50	40	ADGB	
CO[Si](OC)(OC)C(C)(C)C	195816485	HXLWJGIPGJFBEZ-UHFFFAOYSA-N	178.304	1.665	50	40	ADGB	
O=C(Cl)c1cccc([N+](=O)[O-])n1	39056822	SHMDTOJHWIBAHV-UHFFFAOYSA-N	186.554	1.369	50	40	ADGB	
N#C/C(C=O)=C/c1ccco1	2243861	ZDACVGXCCPUBBA-DAXSKMNVSA-N	147.133	1.385	50	40	ADGB	
Cl[C@H]1[C@H]2C=C[C@H](C2)C12OCCO2	5031371	UANZPCUCKJLLMF-RNJXMRFFSA-N	186.638	1.543	50	40	ADGB	
N#C/C=C/c1ccc2c(c1)OCO2	32211103	GQUDHNZWHXCPSA-OWOJBTEDSA-N	173.171	1.952	50	40	ADGB	
C[C@H](Br)C(=O)N1CCC1	72207567	ICHGSJQQCAERIO-YFKPBYRVSA-N	192.056	1.002	50	40	ADGB	
Cc1cccnc1NC(=O)CCl	559383	AEPUTQSJKYTOOP-UHFFFAOYSA-N	184.626	1.567	50	40	ADGB	in-vitro
CCN(CC)C(=O)C(Cl)Cl	1682257	ZZWJQCJQAXZVOM-UHFFFAOYSA-N	184.066	1.659	50	40	ADGB	
CC(C)OC(=O)CC(=O)CCl	2169252	GSNGPDOWIOPXDR-UHFFFAOYSA-N	178.615	1.136	50	40	ADGB	
CCOCCCNC(=O)[C@H](C)Cl	19481677	CQPGKVZFMFMVBX-ZETCQYMHSA-N	193.674	1.157	50	40	ADGB	in-vitro
COC(=O)O[C@@H](C)Cl	34077140	CERXDWLUWLFFEK-VKHMYHEASA-N	138.550	1.354	50	40	ADGB	in-vitro
CCOc1ccc(NC(=O)NN)cc1	36948017	ZKSWEXOGEZLKIX-UHFFFAOYSA-N	195.222	1.081	50	40	ADGB	
O/C=C(\Cl)CCl	104170014	KCGGRNKILYIJRL-IHWYPQMZSA-N	126.970	1.863	50	40	ADGB	
O[C@@H]1CCCC[C@@H]1CCl	1662486	UTAROSANKCOAPY-RNFRBKRXSA-N	148.633	1.776	50	40	ADGB	
O=C(Cl)c1ccc(=O)oc1	16124716	SFSCMSZFSVPPOM-UHFFFAOYSA-N	158.540	1.019	50	40	ADGB	
O=C(Cl)n1ccnc1	22011804	XOVUITMHPFXQPN-UHFFFAOYSA-N	130.534	1.090	50	40	ADGB	
O=C(Cl)[C@H]1CC[C@H]1C(=O)Cl	100350971	UKHMRFDNOROHOX-ZXZARUISSA-N	181.018	1.543	50	40	ADGB	
CCCSC[C@H](O)CCl	2035187	ZBJZFKVFPDUIIH-ZCFIWIBFSA-N	168.689	1.729	50	40	ADGB	
CNc1ccc(CCl)cn1	72225100	KBRXDSKMBBXJCG-UHFFFAOYSA-N	156.616	1.862	50	40	ADGB	
C[C@H]1CCC[C@@H](NC(=O)CCl)C1	37251021	VXTGZGLCTIOPQI-JGVFFNPUSA-N	189.686	1.920	50	40	ADGB	
CCCSS(C)(=O)=O	2387210	NTHJPLSCKRFMSP-UHFFFAOYSA-N	154.256	1.089	50	40	ADGB	in-vitro
CN(C)/C=C/C=C(C#N)C#N	49979769	COMHXTNMJANPSM-HWKANZROSA-N	147.181	1.035	50	40	ADGB	
N#Cc1cc(CCl)ccn1	82164150	FGZYVGDEDFKTHO-UHFFFAOYSA-N	152.584	1.692	50	40	ADGB	in-vitro
CC(=O)CCOCCCCl	1083807001	NORSRINNIOWHRK-UHFFFAOYSA-N	164.632	1.611	50	40	ADGB	
C/C=N/NC(=O)c1ccccc1C	5382403	IYYCGJWTQUMNDL-QDEBKDIKSA-N	176.219	1.731	50	40	ADGB	
CCCCC[C@H](O)/C=C\C=O	5513178	JVJFIQYAHPMBBX-PGBBXKAQSA-N	156.225	1.683	50	40	ADGB	
C[C@H](Cl)C(=O)Nc1ccccn1	20206561	CGOIKYFFLOPCNZ-LURJTMIESA-N	184.626	1.647	50	40	ADGB	
NC(=O)[C@H](Cl)c1ccc(F)cc1	50979130	WVRLEXFAKGYCBE-SSDOTTSWSA-N	187.601	1.591	50	40	ADGB	in-vitro
O=C(Cl)c1cncnc1C(F)F	217587436	LHZWSJHLCVVCAJ-UHFFFAOYSA-N	192.552	1.793	50	40	ADGB	
CC(=C/C=N/NC(N)=O)C(C)(C)C	2049241055	VLNLSRFAYSJAKG-UHYUDDSYSA-N	183.255	1.633	50	40	ADGB	
C/C(CC(C)C)=N/NC(N)=O	5046195	HOXAJWHRILSLKM-TWGQIWQCSA-N	157.217	1.077	50	40	ADGB	
C[C@@H]1CCN(CCBr)C1	40991487	YUDYASPKYINEPN-SSDOTTSWSA-N	192.100	1.723	50	40	ADGB	in-vitro
O=C(O)CN1CCCC[C@@H]1CCl	79390325	WEMBHMAFESMKQJ-SSDOTTSWSA-N	191.658	1.164	50	40	ADGB	
[C-]#[N+]CCCC[N+]#[C-]	104376330	SEIOPNFVJBEBMP-UHFFFAOYSA-N	108.144	1.605	50	40	ADGB	
CCCCCNC(=O)[C@H](C)Cl	19426939	AZUPPPMDDSIBPP-ZETCQYMHSA-N	177.675	1.920	50	40	ADGB	in-vitro
Br[C@@H]1[C@H]2CC[C@@H]1NC2	26895327	RNAJUDJSHSNSBR-HCWXCVPCSA-N	176.057	1.132	50	40	ADGB	
COC(=O)/C(C#N)=C(\C)C1CC1	20157097	AGSLBFCBRNSQTL-SOFGYWHQSA-N	165.192	1.409	50	40	ADGB	
CC(C)NC(=O)CCBr	34308653	FHLFOHCCEPYFFK-UHFFFAOYSA-N	194.072	1.296	50	40	ADGB	
COc1ncccc1C(=O)CCl	83137923	HHEXRORDKRIGGC-UHFFFAOYSA-N	185.610	1.512	50	40	ADGB	
COC(=O)/C(C#N)=C1/CCCCCN1	96511704	ULGRTUCDHFWOMM-HJWRWDBZSA-N	194.234	1.101	50	40	ADGB	
CO/N=C/C(C#N)=C/c1ccc[nH]1	3046965	WBVFUXYMPYQIBJ-WAMUHJNZSA-N	175.191	1.554	50	40	ADGB	
O[C@@H]1C[C@@H]2C[C@H]1[C@H](Cl)[C@@H]2Cl	5409959	CBMCRLBLKFWNTK-CJZRUXIPSA-N	181.062	1.602	50	40	ADGB	
O=CC=Cc1ccccc1	1857742998	KJPRLNWUNMBNBZ-UHFFFAOYSA-N	132.162	1.899	50	40	ADGB	
CCn1cc(C=C(C#N)C#N)cn1	2800493	NTYWBRJEZACFLP-UHFFFAOYSA-N	172.191	1.334	50	40	ADGB	
Cc1ccc(N)c(C(=O)Cl)c1	39056307	GQSWECWZJBCMAD-UHFFFAOYSA-N	169.611	1.956	50	40	ADGB	
N#C/C(=C\c1ccc[nH]1)C(N)=S	14253592	FRDNEMBFORGIQH-GQCTYLIASA-N	177.232	1.208	50	40	ADGB	
N#CC1=C(N)Oc2ccccc2C1	71790409	HTDJFGBZDIJBSP-UHFFFAOYSA-N	172.187	1.315	50	40	ADGB	in-vitro
O=C=Nc1ccncc1Cl	83138128	WQTJLNRELAQTJM-UHFFFAOYSA-N	154.556	1.702	50	40	ADGB	
CC(=N)SCC(=O)CCl	96298947	GXQOYZCUJWJCMK-UHFFFAOYSA-N	165.645	1.525	50	40	ADGB	
NC1CCC(Cl)CC1	1640344	SXBXZRWVGWJIEF-UHFFFAOYSA-N	133.622	1.495	50	40	ADGB	
O=C(N/N=C/CCl)c1ccccc1	3886824	JVLHINXABPDBFU-YRNVUSSQSA-N	196.637	1.641	50	40	ADGB	
C[C@H](/C=N/NC(N)=O)c1ccccc1	16138536	KCESSWUPNSNONB-LQGZHCLWSA-N	191.234	1.444	50	40	ADGB	
CCCC[C@@H](C)N=C=O	2548061	JNWLFMYCGXLVJQ-SSDOTTSWSA-N	127.187	1.901	50	40	ADGB	
C/C(=N\NC(N)=O)C1C(C)(C)C1(C)C	4844117	NIBVWGUXPKNPDM-WUXMJOGZSA-N	197.282	1.713	50	40	ADGB	
O=C=NC(=O)c1ccc(F)cc1	6661885	DBCORYGNTYHQBR-UHFFFAOYSA-N	165.123	1.302	50	40	ADGB	
O=C(F)[C@@](F)(Cl)C(F)(F)F	16159145	UGXRFLXVVYNTTQ-REOHCLBHSA-N	182.475	1.949	50	40	ADGB	
Cc1nocc1CCl	59664634	ZZXFXHBNCPQBMK-UHFFFAOYSA-N	131.562	1.722	50	40	ADGB	in-vitro
CC1(C)CC2(C(=O)NN)CCC1CC2	575424198	XCLNOCVQUNITHD-UHFFFAOYSA-N	196.294	1.583	50	40	ADGB	
CCn1cc(/C=C/C(=O)Cl)cn1	2549382	PZPLDIVJYBXJBU-ONEGZZNKSA-N	184.626	1.682	50	40	ADGB	
CC(=O)NN=C1CCCCCC1	5283503	ZSANCDYFTUPVJV-UHFFFAOYSA-N	168.240	1.833	50	40	ADGB	
CC(C)/C=C\C=O	17284647	RIWPMNBTULNXOH-ARJAWSKDSA-N	98.145	1.398	50	40	ADGB	endogenous,in-man
OC[C@H]1CCCCN1CCCl	42432474	YIFYIBBMYLSFLB-MRVPVSSYSA-N	177.675	1.072	50	40	ADGB	
ClCCc1ccncc1	37405173	DPXZCTJBRDTGFZ-UHFFFAOYSA-N	141.601	1.863	50	40	ADGB	in-vitro
Cc1cc(CCl)nc(C)n1	54833015	QERIJAOLNBXPEU-UHFFFAOYSA-N	156.616	1.832	50	40	ADGB	in-vitro
CC1(C)CC(=O)C=C(C(=O)Cl)O1	96347696	RVTSYTARHKAXKB-UHFFFAOYSA-N	188.610	1.404	50	40	ADGB	
Fc1cccc(N=C=S)n1	238549219	UCKKCYQTAOYMNL-UHFFFAOYSA-N	154.169	1.955	50	40	ADGB	
C/C(=N\NC(N)=O)c1ccccc1F	4991472	ASSMENSMDFJADK-WUXMJOGZSA-N	195.197	1.218	50	40	ADGB	
O=C=NCc1noc2ccccc12	49453910	GHXDSGCWXORICN-UHFFFAOYSA-N	174.159	1.664	50	40	ADGB	
CCO[Si](OCC)OCC	195815011	PKDCQJMRWCHQOH-UHFFFAOYSA-N	163.269	1.081	50	40	ADGB	
CC(C)(N)CCCBr	1627218	WZVLBZJOSVWPSC-UHFFFAOYSA-N	180.089	1.899	50	40	ADGB	
CN(C)C[C@@H](Cl)CCl	1842926	PWRALTDUHCCTCT-YFKPBYRVSA-N	156.056	1.394	50	40	ADGB	in-vitro
C/C(Cc1ccccc1)=N\NC(N)=O	13404348	BQHVZAZCRLSVKK-XYOKQWHBSA-N	191.234	1.273	50	40	ADGB	
CCOCCCNC(=O)[C@@H](C)Cl	19481675	CQPGKVZFMFMVBX-SSDOTTSWSA-N	193.674	1.157	50	40	ADGB	in-vitro
CC(=O)N/N=C(/C)[C@H]1C[C@H]2CC[C@@H]1C2	36498526	ZZCMOVIFHMZOHY-WWUMNUQNSA-N	194.278	1.935	50	40	ADGB	
O=C1Cc2cc(C(=O)Cl)ccc2N1	83183917	RIXXBGZFKUBIMT-UHFFFAOYSA-N	195.605	1.560	50	40	ADGB	
CN1CCC/C(=C/C#N)C1	211529199	FHJGXAKSDJBDOA-YWEYNIOJSA-N	136.198	1.162	50	40	ADGB	
CCCCCOC(=O)CSC#N	1706705	USRQZOYSVUTGMQ-UHFFFAOYSA-N	187.264	1.934	50	40	ADGB	
CC[C@H]1C(=O)OC(=O)c2ccccc21	103697361	WBWONBMFLJITIB-SSDOTTSWSA-N	190.198	1.877	50	40	ADGB	
O=P(O)(CCl)CCl	3982500	UAYHQZXVMFBCIF-UHFFFAOYSA-N	162.940	1.649	50	40	ADGB	
Cc1ccc(/C(N)=C\C#N)cc1	17858738	AVWQBZGANBIJBI-UXBLZVDNSA-N	158.204	1.818	50	40	ADGB	
C[C@@H]1O[C@H]1CCl	38171409	MMTOSBCMFDNOIY-IMJSIDKUSA-N	106.552	1.013	50	40	ADGB	
O=C=Nc1cncc(Cl)c1	95763574	PPICPSPMNWEBBG-UHFFFAOYSA-N	154.556	1.702	50	40	ADGB	
Cn1nnc2cc(C(=O)Cl)ccc21	2506139	WNWYKNCOAJIRNK-UHFFFAOYSA-N	195.609	1.347	50	40	ADGB	
Br[C@@H]1CCCCN1	26893204	ABUQTRRRWPNEQK-YFKPBYRVSA-N	164.046	1.481	50	40	ADGB	
CN(C)/C=C(\C=O)c1ccccc1	33369664	ABQPNXRKOONAJA-DHZHZOJOSA-N	175.231	1.788	50	40	ADGB	
ClCc1nccnc1CCl	100025410	ISMYJOYXMZNZFH-UHFFFAOYSA-N	177.034	1.954	50	40	ADGB	
C[C@H](Cl)[Si](C)(N)c1ccccc1	195760958	JGRYJWLWJWWMNK-SZSXPDSJSA-N	199.757	1.594	50	40	ADGB	
Cc1nnc(C)c(CCl)n1	216147813	HOKKUFBMHMESFY-UHFFFAOYSA-N	157.604	1.227	50	40	ADGB	
CC1(C)COC(=O)[C@H]1Cl	5496691	FRFUMKKJWDDRMI-SCSAIBSYSA-N	148.589	1.177	50	40	ADGB	
O=C(CCl)c1cnco1	85344405	HJKZMIHGISQWDC-UHFFFAOYSA-N	145.545	1.096	50	40	ADGB	
[C-]#[N+]CCN(C)C(=O)OC(C)(C)C	106175644	CUZRJPFBTYYUON-UHFFFAOYSA-N	184.239	1.773	50	40	ADGB	
O=C/C=C\c1ccc2c(c1)OCO2	4523378	HZUFMSJUNLSDSZ-UPHRSURJSA-N	176.171	1.627	50	40	ADGB	endogenous,in-man
N#C[C@H](O)c1cc2cnccc2o1	218704301	BEFPSNDCZMUFIY-ZETCQYMHSA-N	174.159	1.385	50	40	ADGB	
CO[C@H]1OC(C#N)=CC[C@H]1C	4267495	GWKXXFCTEUGKGX-SVRRBLITSA-N	153.181	1.423	50	40	ADGB	
C[C@H](O)CCBr	32301973	KHZTWUIVCAAVDC-BYPYZUCNSA-N	153.019	1.152	50	40	ADGB	
Cc1ccc(C(=O)N=C=S)o1	35660159	AFGODRXXFBWJLC-UHFFFAOYSA-N	167.189	1.831	50	40	ADGB	
Cc1cc(N)ncc1CCl	72223074	FASVRLNKMUJNCR-UHFFFAOYSA-N	156.616	1.711	50	40	ADGB	
N#C/C=C(/N)c1ccccc1	100429599	GDJDODGBGRBEAN-RMKNXTFCSA-N	144.177	1.510	50	40	ADGB	in-vitro
ClCC1=N[C@@H]2CCCC[C@H]2N1	1578004	JJHKWRLCMDVYSI-RNFRBKRXSA-N	172.659	1.538	50	40	ADGB	
N#CC(Cl)(Cl)CCl	1641016	XMVOGXZDRUZXAP-UHFFFAOYSA-N	158.415	1.923	50	40	ADGB	
ClCC[C@@H]1CCCCN1	20216983	KNQRANIYPRMMCI-ZETCQYMHSA-N	147.649	1.757	50	40	ADGB	
C#CCN(CCCl)CCCl	59238107	VMKZAWDPUXUQAN-UHFFFAOYSA-N	180.078	1.399	50	40	ADGB	
CC1CCC(=C(C#N)C(N)=O)CC1	242728181	YWSPNFMKOYPPGJ-UHFFFAOYSA-N	178.235	1.502	50	40	ADGB	
N#CSc1ncccn1	334397	RTSBUFRXTFPHEH-UHFFFAOYSA-N	137.167	1.050	50	40	ADGB	
CCOC(=O)/C(C#N)=C/N1CCCC1	1584502	QLAYEEDSEHPARC-CMDGGOBGSA-N	194.234	1.053	50	40	ADGB	
COCC[C@H]1OC[C@H](CCl)O1	1689215	CRCRELJJFDLPLN-BQBZGAKWSA-N	180.631	1.003	50	40	ADGB	
CC1(C)C(C=O)=CC[C@@H]1CC(N)=O	5742379	YHTWSIZQSHJLBI-SSDOTTSWSA-N	181.235	1.033	50	40	ADGB	
CC(C)CN(C(=O)CCl)C1CC1	37654147	OMTVSBIQZKYGHC-UHFFFAOYSA-N	189.686	1.872	50	40	ADGB	in-vitro
O=Cc1ccc(C(=O)Cl)cc1	39056329	FYDIVWLLJXNXCE-UHFFFAOYSA-N	168.579	1.878	50	40	ADGB	in-vitro
CC(C)CNN(CC(C)C)C(N)=O	1758572	UIDMPUMRUOQUNK-UHFFFAOYSA-N	187.287	1.184	50	40	ADGB	
CC(C)(F)[C@@H](Br)C(=O)O	1765299	ZCKLBZQBSTXFHQ-VKHMYHEASA-N	199.019	1.583	50	40	ADGB	in-vitro
OC[C@@H]1C[C@@H]1CBr	143197261	ZTXWTKFVFNCRBN-UHNVWZDZSA-N	165.030	1.010	50	40	ADGB	
CCOC(=O)N(N=O)[C@H](C)CC	5049218	VSHPLICZDCRWIT-ZCFIWIBFSA-N	174.200	1.925	50	40	ADGB	
CCOC(=O)NNC(C)(C)C	1689694	PYNPFJINTPDMOA-UHFFFAOYSA-N	160.217	1.036	50	40	ADGB	
N#C/C(=C/[C@@H]1CC=CCC1)C(N)=O	11613929	RQQOVNANKCMMTB-WSQKDGNHSA-N	176.219	1.278	50	40	ADGB	
ClCC[C@@H]1CO1	39241061	NKWKILGNDJEIOC-SCSAIBSYSA-N	106.552	1.014	50	40	ADGB	
FC1(F)CCN(CCCCl)C1	199731394	LSUWTKUHZNCKJZ-UHFFFAOYSA-N	183.629	1.956	50	40	ADGB	
COC(=O)N/N=C/c1cccc(F)c1	6126139	HAFXSNUCKWLIKR-IZZDOVSWSA-N	196.181	1.516	50	40	ADGB	
CCCOC(=O)OCCl	77285733	WHIKAFFCTCQLQW-UHFFFAOYSA-N	152.577	1.746	50	40	ADGB	in-vitro
N#CSc1cc(C#N)ccc1N	79052231	VACLLCFHXXWYQQ-UHFFFAOYSA-N	175.216	1.714	50	40	ADGB	
COP(Cl)OC	79129341	NNPCWHQMEPPTJV-UHFFFAOYSA-N	128.495	1.745	50	40	ADGB	
Cl[C@@H]1CCCCC12OCCO2	2046737	RGEAMNSMXJDXIQ-SSDOTTSWSA-N	176.643	1.911	50	40	ADGB	
C[C@@H]1CCC[C@H](NC(=O)CCl)C1	37251015	VXTGZGLCTIOPQI-SFYZADRCSA-N	189.686	1.920	50	40	ADGB	
CC1(C)CCNC(=O)[C@H](Cl)C1	39074565	UQDLTLXNIQARJH-ZCFIWIBFSA-N	175.659	1.530	50	40	ADGB	
NC(=O)NNc1ccccc1Cl	156647	RPMRXVRUYPWFJY-UHFFFAOYSA-N	185.614	1.335	50	40	ADGB	
CCCCC(=O)CCl	1686227	FVXNLWRKEVZHKO-UHFFFAOYSA-N	134.606	1.985	50	40	ADGB	in-vitro
N#CS[C@@H]1CCC[C@@H]1O	5975913	GOSILQHUGXGESK-NTSWFWBYSA-N	143.211	1.114	50	40	ADGB	
CN(C)/C=C(C#N)\C=C/C#N	29763785	UZMFNKPKADEDNP-ODYTWBPASA-N	147.181	1.035	50	40	ADGB	
Nc1cc(F)ccc1C(=O)Cl	98213480	NOEXEWUTUXHIOM-UHFFFAOYSA-N	173.574	1.787	50	40	ADGB	
C/C(C=O)=C/CCl	138949626	WLADCPLMVBLPJO-DJWKRKHSSA-N	118.563	1.370	50	40	ADGB	
CCOC(=O)/C(C#N)=C(/C)OCC	1641631	YKXFOGAYPIPTKF-FPLPWBNLSA-N	183.207	1.384	50	40	ADGB	in-vitro
BrCCC1CCNCC1	2525497	MATRGCMIAKCCIJ-UHFFFAOYSA-N	192.100	1.771	50	40	ADGB	
C/C=N/NC(=O)c1ccc(F)cc1	4855176	IWEMDHJTQXALRE-BIIKFXOESA-N	180.182	1.561	50	40	ADGB	
O=C1O[C@@H]2[C@H](Cl)[C@@H]3C[C@H]1[C@H]2C3	4974528	UIRGCERYHLFSKK-FHKSGDNWSA-N	172.611	1.175	50	40	ADGB	
Cc1scnc1C(=O)Cl	39056195	ONNLJLPDPUWEOU-UHFFFAOYSA-N	161.613	1.831	50	40	ADGB	
C[C@H](Cl)C(=O)Nc1ccccc1O	41673530	WABYYMKNZDQYEM-LURJTMIESA-N	199.637	1.958	50	40	ADGB	
C[C@@]1(N=C=S)CCCO1	63772280	CHSYYOIROXXRIC-LURJTMIESA-N	143.211	1.616	50	40	ADGB	
CC(C)(C)/C=C(\C#N)C(=O)O	96319928	NJCRQFJRXAZYEJ-GQCTYLIASA-N	153.181	1.567	50	40	ADGB	
O=C1CCC[C@@H](Br)C1=O	100640393	WTKNTVZMJPXZPR-SCSAIBSYSA-N	191.024	1.072	50	40	ADGB	in-vitro
CC(=O)N/N=C/C(C)(C)CCC#N	223488423	WKSQMPBQQZTQJZ-YRNVUSSQSA-N	181.239	1.438	50	40	ADGB	
COC(=O)/C(C#N)=C\c1cccn1C	61370	BBMSFUTXBYZDFH-VURMDHGXSA-N	190.202	1.105	50	40	ADGB	
CC(=O)N(C)N(C)c1ccccc1	1556196	USQXDQIGDMWPML-UHFFFAOYSA-N	178.235	1.516	50	40	ADGB	in-vitro
CNC(=O)Oc1cc(CCl)on1	4106389	KXYVZOKFXZYGSS-UHFFFAOYSA-N	190.586	1.132	50	40	ADGB	
CCC(=O)[C@H](C)Cl	38250878	ABCRJWMADDBQFJ-BYPYZUCNSA-N	120.579	1.593	50	40	ADGB	in-vitro
CC(=O)O[C@H](Cl)C(F)(F)F	97436595	KHESZRSDKBCDFS-VKHMYHEASA-N	176.521	1.677	50	40	ADGB	
O/N=C1\[C@H]2C=C[C@H](C2)[C@H]1Cl	104100182	OPRCBDGDVYYHHD-JAADDDRPSA-N	157.600	1.630	50	40	ADGB	
CC(=O)NN=C1CCCCC1	5291355	VWFSGTSGJAQUAP-UHFFFAOYSA-N	154.213	1.443	50	40	ADGB	
O=C=Nc1nccs1	22001992	MXJQJCACXRHPOV-UHFFFAOYSA-N	126.140	1.110	50	40	ADGB	
CCN(C(=O)CCl)C1CC1	32627355	JLNXWMRRAHPQKS-UHFFFAOYSA-N	161.632	1.236	50	40	ADGB	in-vitro
CN(C)C(=O)c1ccc(CCl)o1	42383854	VKDNRIDKLNGXIB-UHFFFAOYSA-N	187.626	1.720	50	40	ADGB	in-vitro
CN1CCC[C@H]1CCBr	82163894	HEIUQVCWUAMJAG-ZETCQYMHSA-N	192.100	1.866	50	40	ADGB	in-vitro
N#CSCC(=O)c1ccc(O)cc1	5569394	QJTKTKJTEATOFY-UHFFFAOYSA-N	193.227	1.789	50	40	ADGB	
O=C(CCl)c1c[nH]c2ncccc12	20431130	RGALXXOVJMEHOD-UHFFFAOYSA-N	194.621	1.984	50	40	ADGB	in-vitro
CC(C)(C)OC(=O)COCCCl	22053683	WMVRQEMWJYRSNF-UHFFFAOYSA-N	194.658	1.584	50	40	ADGB	in-vitro
CC/C=C(\C#N)C(=O)OC	75526730	MTHJFBRSAABGRH-GQCTYLIASA-N	139.154	1.019	50	40	ADGB	
C[C@@H](C#N)/C=N/O[Si](C)(C)C	307482764	ZEXNSCAAAISZRW-QCCBYXMRSA-N	170.288	1.983	50	40	ADGB	
NC(=O)N/N=C1\CCc2ccccc21	13464921	SRQKUXBHHIMHRI-FMIVXFBMSA-N	189.218	1.005	50	40	ADGB	
CCOC(=O)/C(C#N)=C(/C)C1CC1	13736791	NWCKWGBYAROXNR-CLFYSBASSA-N	179.219	1.800	50	40	ADGB	
CC(C)Cn1nnnc1CCl	54743985	MKMRYJBEXFPERC-UHFFFAOYSA-N	174.635	1.068	50	40	ADGB	
CC(C)N(C(=O)CCl)C(C)C	1666733	CPQZQZNYTZXXBB-UHFFFAOYSA-N	177.675	1.871	50	40	ADGB	in-vitro
CCOC(=O)N/N=C1/C[C@@H]2C=CC[C@@H]12	4150408	WFQZHIOGLASSOE-IRLLCVJLSA-N	194.234	1.685	50	40	ADGB	
O=C(O)CN1CCCC[C@H]1CCl	79390322	WEMBHMAFESMKQJ-ZETCQYMHSA-N	191.658	1.164	50	40	ADGB	
O=c1[nH]cnc(CCl)c1Cl	90500490	CJGDNHYZOAESED-UHFFFAOYSA-N	179.006	1.162	50	40	ADGB	
C[C@@H](C#N)OCCCCl	1083810977	GXDRBJVYJYFECE-LURJTMIESA-N	147.605	1.544	50	40	ADGB	
CC(=O)OCCSCCCl	1665005	CQXHUYYYQDMLCB-UHFFFAOYSA-N	182.672	1.522	50	40	ADGB	
C=CS[C@H](CCl)OC(C)=O	5378761	ZOMVUQRJCQCNEW-ZCFIWIBFSA-N	180.656	1.991	50	40	ADGB	
C=C(C)[C@H](C)/C(C)=N\NC(N)=O	17379190	ZQLFIOHXLRYWAX-FQUWQITNSA-N	169.228	1.243	50	40	ADGB	
N#Cc1cccc([C@@H](Cl)C(N)=O)c1	70453742	IBMYEUMYOWUZOH-MRVPVSSYSA-N	194.621	1.323	50	40	ADGB	
CC(C)(C)[C@H](O)CBr	2518185	IMYDQBZCRDQYSV-RXMQYKEDSA-N	181.073	1.788	50	40	ADGB	in-vitro
C/C(=N\NC(=O)C1CC1)C(C)C	4113337	SJECLWCANOQDRJ-JXMROGBWSA-N	168.240	1.545	50	40	ADGB	
COC(=O)N/N=C\c1cccc(C)n1	5758745	AUGYOAQYSCOTGX-POHAHGRESA-N	193.206	1.080	50	40	ADGB	
N#CC1=C(C#N)[C@@H]2CC[C@@H]1C2	100436814	UGGIERTXTWFEES-RNFRBKRXSA-N	144.177	1.760	50	40	ADGB	
CCOC1=NCC[C@@H]1Br	238255268	VQOAELACPCCQFB-YFKPBYRVSA-N	192.056	1.589	50	40	ADGB	
O=C=NC(=O)c1c(F)cccc1F	2568127	ZRJSABISRHPRSB-UHFFFAOYSA-N	183.113	1.441	50	40	ADGB	
C[C@H]1CCCN(C(=O)[C@H](C)Cl)C1	3887350	IZPHVEGBLJKFCH-YUMQZZPRSA-N	189.686	1.872	50	40	ADGB	
Cc1cc(C)c(NC(=O)NN)c(C)c1	36948006	OUXKODFYEUGQCQ-UHFFFAOYSA-N	193.250	1.607	50	40	ADGB	
C[C@@H]1C(=O)OC(=O)N1c1ccccc1	100245527	PVEAMMNNPCPQPW-SSDOTTSWSA-N	191.186	1.558	50	40	ADGB	
C[C@@H]1CCCC/C1=N/NC(N)=O	104173268	ZOMWHULATAXVJE-PAOVOLMOSA-N	169.228	1.221	50	40	ADGB	
C[C@@]1(C(=O)O)C[C@H]1Br	2272254	AQAFCWJNUSCJIA-NQXXGFSBSA-N	179.013	1.245	50	40	ADGB	
CC(C)(C)CNC(=O)CCl	40494237	BZLCOPPHWJLLPJ-UHFFFAOYSA-N	163.648	1.388	50	40	ADGB	
Br[C@H]1[C@H]2CC[C@H]1NC2	100194385	RNAJUDJSHSNSBR-JKUQZMGJSA-N	176.057	1.132	50	40	ADGB	
C[C@@H](CCl)N(C)C	2018080	ZMLUHYJUTIZTOJ-YFKPBYRVSA-N	121.611	1.175	50	40	ADGB	in-vitro
C/C=C/C=C/C#N	2584527	NYKHMTWWXWMMHN-MQQKCMAXSA-N	93.129	1.642	50	40	ADGB	
O=C(OCCCCl)n1ccnc1	1083812474	GWXJDBYPSQRABN-UHFFFAOYSA-N	188.614	1.497	50	40	ADGB	
CC(C)(C)OC(=O)NNC1CCC1	19045963	IGSPJRRNIPCTDL-UHFFFAOYSA-N	186.255	1.568	50	40	ADGB	
C[C@H]1O[C@@H]1CCl	38171410	MMTOSBCMFDNOIY-QWWZWVQMSA-N	106.552	1.013	50	40	ADGB	
O=C1CCCN(CCCCCl)C1	199544976	SPYCWZVMMXBSGZ-UHFFFAOYSA-N	189.686	1.670	50	40	ADGB	
O=C1O[C@H](Cl)[C@@H](C(F)(F)F)O1	201113915	CURFGPLPAPNBSH-LWMBPPNESA-N	190.504	1.649	50	40	ADGB	
O=C1N[C@H](c2cccc(F)c2)C(=O)O1	1772714836	ZOCPAXSDULGLDK-SSDOTTSWSA-N	195.149	1.133	50	40	ADGB	
CCC1C(C#N)=C(O)NC(O)=C1C#N	408349	CXLCHLGDOFLSSA-UHFFFAOYSA-N	191.190	1.202	50	40	ADGB	
CCN(CC)C[C@H](CCl)OC	1577295	KYLGEXCTHSYNEV-QMMMGPOBSA-N	179.691	1.582	50	40	ADGB	
CCOC(=O)NN(C)c1ccccc1	1720151	XBXWBOZINYEMGT-UHFFFAOYSA-N	194.234	1.784	50	40	ADGB	
O=C(Cl)/C=C/C(F)(F)F	34215831	DUTDALJAKWGZSA-OWOJBTEDSA-N	158.506	1.870	50	40	ADGB	
COc1ccc(N=C=O)cn1	62821990	JWFJBXAKNZCOLA-UHFFFAOYSA-N	150.137	1.058	50	40	ADGB	
N#C[C@H](O)Cc1ccccc1	85910526	GOOUUOYVIYFDBL-SECBINFHSA-N	147.177	1.114	50	40	ADGB	
CCN/C=C(\C#N)C(=O)C(C)(C)C	100935996	PQOSYVDPAAQHTC-BQYQJAHWSA-N	180.251	1.619	50	40	ADGB	
C[C@H](CCl)N(C)C	1686882	ZMLUHYJUTIZTOJ-RXMQYKEDSA-N	121.611	1.175	50	40	ADGB	in-vitro
CC1=C(/C=N/NC(N)=O)CCCC1	19865196	SNORNDIJWKDGOY-IZZDOVSWSA-N	181.239	1.531	50	40	ADGB	
C/C=C\C=N/NC(=O)N/N=C\C=C/C	17311393	HPRSHVDHVRKXRU-JBAZBJNESA-N	194.238	1.409	50	40	ADGB	
FC1(F)OCCO[C@H]1Cl	68591146	DBYJQENMXHZBCD-GSVOUGTGSA-N	158.531	1.191	50	40	ADGB	
O=C1[C@@H](Br)[C@@H]2CC[C@@H]1C2	141259809	GHOZMXZLEMRIAG-PBXRRBTRSA-N	189.052	1.749	50	40	ADGB	
C=CC(=O)NC(C#N)=C(Cl)Cl	62720623	VXFQLWPCCOBYIH-UHFFFAOYSA-N	191.017	1.459	50	40	ADGB	
Nc1cc(F)c(F)cc1C(=O)Cl	199747377	NBBONWKPUJQCEV-UHFFFAOYSA-N	191.564	1.926	50	40	ADGB	
C[C@H](Cl)C(=O)NCc1ccccc1	3252726	WWTQPBZZMSVIGJ-QMMMGPOBSA-N	197.665	1.930	50	40	ADGB	
Cc1ccc(/C=C(\C#N)C(N)=S)o1	43642	OKWGPYJKVYQHAT-QPJJXVBHSA-N	192.243	1.781	50	40	ADGB	
O=C(Cl)c1cccc(F)n1	2525419	AVYDMRAXLHLEJG-UHFFFAOYSA-N	159.547	1.600	50	40	ADGB	in-vitro
C[C@@]12NC(=O)S[C@@H]1CC=C(C#N)O2	4267616	KNCPARIVSMFBIK-SVRRBLITSA-N	196.231	1.355	50	40	ADGB	
O=C1[C@@H](Cl)[C@@H]2C=C[C@@H](C2)[C@H]1Cl	4293476	GGEOOKDRCNLDQS-RNGGSSJXSA-N	191.057	1.976	50	40	ADGB	
O=C/C=C\c1ccccc1[N+](=O)[O-]	4747994	VMSMELHEXDVEDE-HYXAFXHYSA-N	177.159	1.807	50	40	ADGB	
O=CCCCCCCl	32302928	GVIQYWPEJQUXLX-UHFFFAOYSA-N	134.606	1.985	50	40	ADGB	in-vitro
Cn1cc(Cl)c(CCl)n1	95098470	YVHKFTVLVITDLF-UHFFFAOYSA-N	165.023	1.812	50	40	ADGB	
Cc1nc(CCl)nc2c1cnn2C	72265797	IZBQAMBUCKAVJS-UHFFFAOYSA-N	196.641	1.411	50	40	ADGB	
C[C@H]1OCC[C@@H]1C(=O)CCl	87224393	OBHJFJNRLRRQRC-RITPCOANSA-N	162.616	1.219	50	40	ADGB	
C[C@H](Cl)N1CCCC1=O	165979058	UOXFNEVCLNPRLP-RXMQYKEDSA-N	147.605	1.194	50	40	ADGB	
C[C@@H](Cl)C(=O)Nc1ncccn1	3887380	JPOVGSPRYNYRMK-RXMQYKEDSA-N	185.614	1.042	50	40	ADGB	
CC(=O)N[C@H]1C[C@@H](Cl)CC[C@H]1C	4760129	FTYFBHONYSQGBD-YEPSODPASA-N	189.686	1.919	50	40	ADGB	
COC(CCCl)OC	5997615	DXWRNRRBDAQWDB-UHFFFAOYSA-N	138.594	1.234	50	40	ADGB	in-vitro
C=C[C@H](O)CCBr	6129901	YGIZZUXMUDVKCN-YFKPBYRVSA-N	165.030	1.318	50	40	ADGB	
N#C[C@@H](F)Br	8698382	PABLWEPPFMSACN-UWTATZPHSA-N	137.939	1.200	50	40	ADGB	
C[C@@H](CCl)CC#N	1707957	XRNJHVNFTYNNAO-RXMQYKEDSA-N	117.579	1.775	50	40	ADGB	
C#CC(CC)(CC)NC=C(C#N)C#N	5192282	HKLYZTHAIDBGPX-UHFFFAOYSA-N	187.246	1.699	50	40	ADGB	
CCCOC(=O)OCCCl	59495449	ZXJZJGNOUJHEIZ-UHFFFAOYSA-N	166.604	1.788	50	40	ADGB	
CCOC(=O)C1=C(C#N)CCCC1	59946613	SENUVZSUSPRTKG-UHFFFAOYSA-N	179.219	1.944	50	40	ADGB	
COC(=O)NNc1ccccc1	1631117	HSYGEVWCBHIYFL-UHFFFAOYSA-N	166.180	1.370	50	40	ADGB	
NNC(=O)CCSc1ccccc1	1700251	CKHPOCWCCXUBPP-UHFFFAOYSA-N	196.275	1.159	50	40	ADGB	in-vitro
O=C(CCl)c1cnc2ccccn12	39055122	UVOLKBWZZWMOEO-UHFFFAOYSA-N	194.621	1.756	50	40	ADGB	
O=N[C@H]1[C@@H](Cl)[C@H]2C=C[C@H]1C2	100498160	OMCKTTAXCXTOCT-ZTYPAOSTSA-N	157.600	1.935	50	40	ADGB	
CCOC(=O)/C(C#N)=C/c1ccoc1	348440	PKUQHBIPNWVDSV-WEVVVXLNSA-N	191.186	1.750	50	40	ADGB	
Cc1cc(C(=O)NN)ccc1Cl	2580664	KHEWUFRISVRYAX-UHFFFAOYSA-N	184.626	1.252	50	40	ADGB	
Cc1ccccc1/C=C(\C#N)C(N)=O	33534216	PGUHSAAPEZYJIO-UXBLZVDNSA-N	186.214	1.387	50	40	ADGB	
O=C(CCl)c1cocn1	40546538	MIAVKNLLTKHRMT-UHFFFAOYSA-N	145.545	1.096	50	40	ADGB	in-vitro
CC(C)[C@@]12CC[C@](C)(O1)C(=O)OC2=O	100363727	PHOSJGRFHWCOJR-VHSXEESVSA-N	198.218	1.034	50	40	ADGB	
O=C1OC(=O)[C@@H]2[C@H]3C=C[C@H](CCC3)[C@@H]12	104279339	FGVZZSVCYPXXAC-BZNPZCIMSA-N	192.214	1.288	50	40	ADGB	
C[C@@H]1CN(C(=O)Cl)C[C@@H](C)O1	62466331	ROBIABICEDEGND-PHDIDXHHSA-N	177.631	1.454	50	40	ADGB	
N#C/C=C/c1ccc(N)cc1	19075641	YSLYJMRRAPPURP-OWOJBTEDSA-N	144.177	1.806	50	40	ADGB	
O=C=Nc1ccc2c(c1)OC(F)(F)O2	39320932	QKWPPMDZJABPHA-UHFFFAOYSA-N	199.112	1.975	50	40	ADGB	
N#C[C@@H]1OCCC[C@H]1Br	95093150	NXFVONYWTJVWRZ-RITPCOANSA-N	190.040	1.452	50	40	ADGB	
F[C@H](Cl)CCl	95671278	NDKGUMMLYBINOC-REOHCLBHSA-N	116.950	1.760	50	40	ADGB	in-vitro
C[C@@H](Cl)Br	88241947	QMSVNDSDEZTYAS-UWTATZPHSA-N	143.411	1.966	50	40	ADGB	
N#CC1=C2C=CC(O)=C[C@H]2OC=C1N	101661815	QQJCNQZQFKTQAI-SNVBAGLBSA-N	188.186	1.017	50	40	ADGB	
OB(O)/C=C/c1cccc2ccccc12	198962647	KALBJZHUZHGTCI-CMDGGOBGSA-N	198.030	1.865	50	40	ADGB	in-vitro
CCCCOC(=O)N(CC)[N+](=O)[O-]	1668646	XKAURWJDHMPJBN-UHFFFAOYSA-N	190.199	1.437	50	40	ADGB	
Oc1ccc(CN=C=S)cc1	6092887	ATKWJXUJUNLTFU-UHFFFAOYSA-N	165.217	1.995	50	40	ADGB	endogenous,in-man
O=C=NCCC(F)(F)F	63101523	QGGBAGWEUXSTGO-UHFFFAOYSA-N	139.076	1.275	50	40	ADGB	in-vitro
CC(=O)N[C@H]1C[C@H](Cl)CC[C@@H]1C	4760134	FTYFBHONYSQGBD-ZQARSLAVSA-N	189.686	1.919	50	40	ADGB	
CC1=C(C)CN2CC(C#N)=C(N)[C@@H]2C1	31771641	MPYACSOHPDIKMN-JTQLQIEISA-N	189.262	1.147	50	40	ADGB	
CN(CC1CC1)C(=O)CCl	37654251	VVVSLIRPPYCHSS-UHFFFAOYSA-N	161.632	1.094	50	40	ADGB	in-vitro
C[C@H]1CC[C@@](C)(C(=O)NN)C1(C)C	217714510	SBWMHKYZYDKCDR-XVKPBYJWSA-N	184.283	1.439	50	40	ADGB	
O=C(Cl)C(F)F	4329299	KURKJXZWCPWPFX-UHFFFAOYSA-N	114.478	1.017	50	40	ADGB	in-vitro
CC1=CC(C)=C(C#N)[C@@H](N(C)C)N1	19323754	HMBVDRSQSDRQPN-SNVBAGLBSA-N	177.251	1.221	50	40	ADGB	
Cc1oncc1CCl	34168289	OAPPWKBQKZMFCB-UHFFFAOYSA-N	131.562	1.722	50	40	ADGB	in-vitro
Cc1ncccc1N=C=O	72231304	FHKPIVPPOGZAON-UHFFFAOYSA-N	134.138	1.357	50	40	ADGB	
OOc1c(F)cccc1F	100499655	WKUIYQYJBAUBRH-UHFFFAOYSA-N	146.092	1.817	50	40	ADGB	
CC1(C)CC(N=C=O)CC(C)(C)N1O	22061505	DMANVPALRSWRJL-UHFFFAOYSA-N	198.266	1.733	50	40	ADGB	in-vitro
NNC(=O)c1ccc(F)cc1Cl	22211358	FZUCKUWPBURKTN-UHFFFAOYSA-N	188.589	1.083	50	40	ADGB	in-vitro
CC/C=N/NC(=O)OC(C)(C)C	39094344	JHDCIXUJMZHBKU-RMKNXTFCSA-N	172.228	1.907	50	40	ADGB	
N#C/C=C(\O)C(F)(F)F	106765822	DGMHAJAZQPEFHR-IWQZZHSRSA-N	137.060	1.514	50	40	ADGB	
CC1(C)CC(N=C=O)CC(C)(C)N1[O]	113841122	AFKJGEYABDPEDW-UHFFFAOYSA-N	197.258	1.689	50	40	ADGB	
[N-]=[N+]=NCCCl	143106097	BKMHDXMAZYSQLJ-UHFFFAOYSA-N	105.528	1.536	50	40	ADGB	
COC(=O)C(C#N)=C(Cl)Cl	1582294	JKNNKTNZANCBTQ-UHFFFAOYSA-N	179.990	1.372	50	40	ADGB	
CCc1cc(/C=N/NC(N)=O)cs1	2275769	CCDWZCRJTPFAHM-ONNFQVAWSA-N	197.263	1.313	50	40	ADGB	
C[C@H](Cl)C(=O)Nc1ncccn1	3887379	JPOVGSPRYNYRMK-YFKPBYRVSA-N	185.614	1.042	50	40	ADGB	
CCOC[C@@H](Cl)OC	35052472	IAPOUHXAZFZGDF-YFKPBYRVSA-N	138.594	1.234	50	40	ADGB	
CCCc1cc(=O)[nH]c(CCl)n1	75577431	SCAKAPZOKBGNIK-UHFFFAOYSA-N	186.642	1.461	50	40	ADGB	
COc1cncc(C(=O)Cl)c1	98213504	RNLSEDVSKZPYSA-UHFFFAOYSA-N	171.583	1.469	50	40	ADGB	
N#CC=C1CC(F)(F)C1	261508352	RNOGYHBZEWCHCX-UHFFFAOYSA-N	129.109	1.865	50	40	ADGB	
C=C(Cl)C(=O)Cl	2016213	XOTUAMWIFRDGMZ-UHFFFAOYSA-N	124.954	1.504	50	40	ADGB	in-vitro
O=C(CCl)c1ccco1	32005474	IUFPPSVVHJDWAL-UHFFFAOYSA-N	144.557	1.701	50	40	ADGB	
CC(=O)NCCCCCC(=O)Cl	39381900	PEPAYMAZZOMWEY-UHFFFAOYSA-N	191.658	1.448	50	40	ADGB	
CCOc1cnc(CCl)nc1	96528199	XRKXXZLMUFVQHV-UHFFFAOYSA-N	172.615	1.614	50	40	ADGB	
O=C1O[C@@H]2[C@H](Cl)[C@H]3C[C@@H]1[C@H]2C3	100494809	UIRGCERYHLFSKK-GKHCUFPYSA-N	172.611	1.175	50	40	ADGB	
C[C@@H](Cl)C(=O)NCC(F)(F)F	4200416	PKRNHFORYFCZOX-GSVOUGTGSA-N	189.564	1.292	50	40	ADGB	in-vitro
C/C(Cc1ccccc1)=N/NC(N)=O	4266388	BQHVZAZCRLSVKK-WQLSENKSSA-N	191.234	1.273	50	40	ADGB	
C[C@H]1CN(C(=O)Cl)C[C@@H](C)O1	62466327	ROBIABICEDEGND-OLQVQODUSA-N	177.631	1.454	50	40	ADGB	
CC1(/C=C\C#N)COC1	66309430	HTZGRCVSODMULU-IHWYPQMZSA-N	123.155	1.103	50	40	ADGB	
ClC[C@H]1CC(c2ccncc2)=NO1	217845439	UHVQWFKZZPAAAQ-MRVPVSSYSA-N	196.637	1.813	50	40	ADGB	
COC1=NCCC[C@@H]1Br	257197613	DZNVXDNDLGHHGC-YFKPBYRVSA-N	192.056	1.589	50	40	ADGB	
C[C@H]1CC[C@@H]2C(=O)OC(=O)[C@@H]2[C@@H]1C	100494254	JWTFMUFMDHYWDD-FKSUSPILSA-N	182.219	1.368	50	40	ADGB	
COC(=O)NN=C(C1CC1)C1CC1	358352	RPNKFNUAPZISGX-UHFFFAOYSA-N	182.223	1.518	50	40	ADGB	
C=CCNC(=O)OCCCl	1603563	DOFWQXGTPWNJHP-UHFFFAOYSA-N	163.604	1.137	50	40	ADGB	
CC(C)NNC(=O)c1ccccc1	1682303	JEDFDJQCNTWWDS-UHFFFAOYSA-N	178.235	1.329	50	40	ADGB	
[C-]#[N+][C@@H](CCSC)C(=O)OC	95713401	SJNRQWGYTLWBBS-LURJTMIESA-N	173.237	1.200	50	40	ADGB	
CC(C)=NNC(=O)c1ccc(C)nc1	1418741	JBFFYPQOXFWLIM-UHFFFAOYSA-N	191.234	1.516	50	40	ADGB	
CCC(=O)CCl	1845968	AALRHBLMAVGWRR-UHFFFAOYSA-N	106.552	1.204	50	40	ADGB	in-vitro
N#C[C@H](Cl)Br	5178349	BMWPPNAUMLRKML-REOHCLBHSA-N	154.394	1.470	50	40	ADGB	in-vitro
[C-]#[N+]CCCCC(=O)OC	95697971	LISCUZOVDJSXQF-UHFFFAOYSA-N	141.170	1.249	50	40	ADGB	
[C-]#[N+]CCN(CC)CCC	104899266	WFSOHKXTNGNLMK-UHFFFAOYSA-N	140.230	1.638	50	40	ADGB	
N#C/C(=C/c1cccs1)[N+](=O)[O-]	3098261	TYRKMIMECUBXTP-XQRVVYSFSA-N	180.188	1.889	50	40	ADGB	
O[C@@H]1CCC[C@H]1Br	5134659	BQVWZYQFAVLQKE-RFZPGFLSSA-N	165.030	1.295	50	40	ADGB	
BrCCCC[C@H]1CO1	39278666	DDDKRQUCUNMSDF-LURJTMIESA-N	179.057	1.950	50	40	ADGB	
O=CC=Cc1ccc([N+](=O)[O-])cc1	1857790898	ALGQVMMYDWQDEC-UHFFFAOYSA-N	177.159	1.807	50	40	ADGB	
N#C[C@H](O)c1ccc([N+](=O)[O-])cc1	100657368	OVXMNRYLZWZZFE-QMMMGPOBSA-N	178.147	1.152	50	40	ADGB	
N#C/C(=C\c1ccco1)C(N)=S	166763	YRAHLPVMEYJNGG-GQCTYLIASA-N	178.216	1.473	50	40	ADGB	
NC(=O)SCCCCl	1755559	YUZPIPRFWMDPBQ-UHFFFAOYSA-N	153.634	1.427	50	40	ADGB	
COC(=O)/C(C#N)=C1/CCSC1	12340291	RCOYMKATAQYOSH-SREVYHEPSA-N	183.232	1.116	50	40	ADGB	
O=CC1=C2CCCN2CCC1	21996213	UDOIBOYGLYPRLP-UHFFFAOYSA-N	151.209	1.329	50	40	ADGB	
CC(C)(C#N)CBr	34349594	OEDWIKDEEXZWAU-UHFFFAOYSA-N	162.030	1.931	50	40	ADGB	
CN(Cc1ccccc1)C(=O)CCl	5319535	CRKXYFYKAPEYAC-UHFFFAOYSA-N	197.665	1.884	50	40	ADGB	in-vitro
O=C/C(=C\O)c1nc2ccccc2[nH]1	6424107	KLDPXFHGAQCSGF-FNORWQNLSA-N	188.186	1.661	50	40	ADGB	
O=C(Cl)c1cc(O)cc(O)c1	34207036	RIBSEEJTDJUTGS-UHFFFAOYSA-N	172.567	1.477	50	40	ADGB	
N#Cc1cnc(CCl)nc1	35322976	HLEGWVUZPQOQQO-UHFFFAOYSA-N	153.572	1.087	50	40	ADGB	in-vitro
CC1(C)O[C@]2(C)CC[C@H]1C(=O)OC2=O	73354240	NSSRDPPMRIIGCQ-QUBYGPBYSA-N	198.218	1.034	50	40	ADGB	
CC(C)NC[C@H](C)Cl	1707283	IFLXDPXGDKRATK-LURJTMIESA-N	135.638	1.612	50	40	ADGB	
CCOCCOCCCl	5858987	NDDRUUNXMMRCIV-UHFFFAOYSA-N	152.621	1.278	50	40	ADGB	in-vitro
N#CC(C#N)=Cc1ccc(C(=O)O)cc1	14944534	KWXWJXVSQZFADE-UHFFFAOYSA-N	198.181	1.815	50	40	ADGB	
[C-]#[N+][C@@H](C(=O)OC)[C@H](C)CC	95713414	DMWCFKAFLLZZPE-RNFRBKRXSA-N	155.197	1.493	50	40	ADGB	
O=C1CCCCCC(=O)O1	103573691	ZJHUBLNWMCWUOV-UHFFFAOYSA-N	142.154	1.020	50	40	ADGB	
CCOCCN=C=S	32182407	CFUAEWAXXXGVBR-UHFFFAOYSA-N	131.200	1.126	50	40	ADGB	in-vitro
Br[C@@H]1CCSC1	34258032	OZEPBWJYTRMPSY-SCSAIBSYSA-N	167.071	1.887	50	40	ADGB	
CP(C)Cl	100031300	ZLVVDNKTHWEIOG-UHFFFAOYSA-N	96.497	1.882	50	40	ADGB	
BrC1C[C@@H]2O[C@H]2C1	100182601	HBSVUEULTFIABU-WHFBIAKZSA-N	163.014	1.311	50	40	ADGB	
CC(C)CNNC(=O)OC(C)(C)C	143828179	BBLLXQPOZWLFME-UHFFFAOYSA-N	188.271	1.672	50	40	ADGB	
N#CC(C#N)=Cc1ccc([N+](=O)[O-])o1	245431	JVBPKACNQGCPNB-UHFFFAOYSA-N	189.130	1.618	50	40	ADGB	
Cc1nn(CCCl)cc1C(=O)O	4343424	VKPIDXVFERBENB-UHFFFAOYSA-N	188.614	1.129	50	40	ADGB	
C/C=C/[C@@H]1OC[C@H](CCl)O1	4721096	PNNAMQJUPDVGPD-AJFYLEMGSA-N	162.616	1.543	50	40	ADGB	
O=C1OC(=O)c2c1ccc(F)c2F	59028857	HOLXVIZWJDORKM-UHFFFAOYSA-N	184.097	1.275	50	40	ADGB	
NNC(=O)c1cc(Cl)cs1	62709818	LSCGLMCXIQXYLB-UHFFFAOYSA-N	176.628	1.005	50	40	ADGB	
C=CCOCCCCl	34958407	AWADEBMABXRMTM-UHFFFAOYSA-N	134.606	1.818	50	40	ADGB	
C=CC(=O)OCCO[Si](C)(C)C	195937019	RQWCMLILJZDGQG-UHFFFAOYSA-N	188.299	1.567	50	40	ADGB	
C=C(C#N)C(F)(F)F	1755904	XHOYJCHWYPGFNS-UHFFFAOYSA-N	121.061	1.628	50	40	ADGB	
ClCc1ccncn1	39053120	AROGQTWAAJTEFR-UHFFFAOYSA-N	128.562	1.215	50	40	ADGB	in-vitro
CC(=O)N(NC(C)C)C(C)C	1678591	NDHFKVDVYHOGCC-UHFFFAOYSA-N	158.245	1.156	50	40	ADGB	
F[C@H]1[C@H](Cl)CC1(F)F	71621217	ZBVGHORAZDEGTE-GBXIJSLDSA-N	144.523	1.971	50	40	ADGB	
Cn1ncc(Cl)c1CCl	78750280	GTGZOCWLUXFNDB-UHFFFAOYSA-N	165.023	1.812	50	40	ADGB	in-vitro
O=C/C(=C\O)c1ccc([N+](=O)[O-])cc1	100340391	ITSOOOACTGSLMS-VMPITWQZSA-N	193.158	1.693	50	40	ADGB	
ClC[C@H]1[C@@H]2CC[C@@H]1NC2	100472559	WMQUGSAVAKRKDS-VQVTYTSYSA-N	145.633	1.223	50	40	ADGB	
O=C1[C@@H](Cl)[C@H]2CC[C@@H]1C2	3860277	PQRKEKMZLKKQOP-JKUQZMGJSA-N	144.601	1.593	50	40	ADGB	
BrC1C[C@@H]2O[C@@H]2C1	12403023	HBSVUEULTFIABU-NVGWPGHNSA-N	163.014	1.311	50	40	ADGB	
CCOC(=O)/C(C#N)=C(/C)CC	13950273	WBPLDHMXQALQAT-FPLPWBNLSA-N	167.208	1.800	50	40	ADGB	in-vitro
CC(C)/C=C(\C#N)C(N)=C(C#N)C#N	100253149	IFQAICPXGPYMOO-FPYGCLRLSA-N	186.218	1.352	50	40	ADGB	
N#CC(C#N)=Cc1ccccc1C(=O)O	1639042	YUXGAGACINXLBI-UHFFFAOYSA-N	198.181	1.815	50	40	ADGB	
C=CCC(=O)Cl	13380327	OKOSPWNNXVDXKZ-UHFFFAOYSA-N	104.536	1.328	50	40	ADGB	in-vitro
O=C(Cl)CNc1ccccc1	39406707	JVSJWUHIGCKVSV-UHFFFAOYSA-N	169.611	1.864	50	40	ADGB	
N#Cc1ccc(NC(=O)CCl)nc1	40879696	KGHYTOVPVFTVNF-UHFFFAOYSA-N	195.609	1.131	50	40	ADGB	
O=[S@@](Cl)C(F)(F)F	100108376	GWBNYWVYPASUBM-ZETCQYMHSA-N	152.524	1.409	50	40	ADGB	in-vitro
O=C[C@@H](Cl)Br	101646882	HGDYZULTRRRRFK-UWTATZPHSA-N	157.394	1.145	50	40	ADGB	in-vitro
C=C(C)C(=O)OC[Si](C)(C)OC	170013831	HZIABGAGAIMOQZ-UHFFFAOYSA-N	188.299	1.496	50	40	ADGB	
[C-]#[N+][C@H](C(=O)OC)c1ccc(F)cc1	95698007	MHBBFMUEGZAVGC-VIFPVBQESA-N	193.177	1.959	50	40	ADGB	
C[C@@H]1CC[C@@H]2C(=O)OC(=O)[C@@H]2[C@@H]1C	100494253	JWTFMUFMDHYWDD-OOJXKGFFSA-N	182.219	1.368	50	40	ADGB	
CC(Cl)(Cl)C(=O)Cl	5167665	IPKCHUGFUGHNRZ-UHFFFAOYSA-N	161.415	1.946	50	40	ADGB	in-vitro
Cc1ccc(/C=C(/C#N)C(N)=O)s1	12410459	VUQFYZGKBHODQK-DAXSKMNVSA-N	192.243	1.449	50	40	ADGB	
Cn1cccc(CCl)c1=O	82662667	ZXOFJHODMQKIPL-UHFFFAOYSA-N	157.600	1.124	50	40	ADGB	
CCC[C@@H](C)NC(=O)[C@@H](C)Cl	19518959	FBRWSGWUMCNOPN-RNFRBKRXSA-N	177.675	1.919	50	40	ADGB	in-vitro
CCC[C@H](C)NC(=O)[C@H](C)Cl	19518962	FBRWSGWUMCNOPN-BQBZGAKWSA-N	177.675	1.919	50	40	ADGB	in-vitro
ClCCCc1ncc[nH]1	34440902	OLOFOLZWOJTRCH-UHFFFAOYSA-N	144.605	1.581	50	40	ADGB	
Cc1c(C(=O)O)cnn1CCCl	4343422	JYTUZPJNBZKPHM-UHFFFAOYSA-N	188.614	1.129	50	40	ADGB	
C/C(=N/NC(N)=O)c1ccccc1	15924543	CPXYGYOMIMOSCX-XFFZJAGNSA-N	177.207	1.079	50	40	ADGB	
O=C=N[C@@H]1CCOc2ccccc21	62822100	AXOVCCFEDUFHIU-SECBINFHSA-N	175.187	1.846	50	40	ADGB	in-vitro
CCC1=NO[C@H](CCl)C1	68592548	YAYKIJQMVFEEPT-LURJTMIESA-N	147.605	1.780	50	40	ADGB	in-vitro
C[C@H](F)Br	100127336	ZVHZPFSWZWSDEN-REOHCLBHSA-N	126.956	1.697	50	40	ADGB	
C[C@H](Cl)C(Cl)(Cl)C=O	2020516	OXVISHZELPRKFQ-VKHMYHEASA-N	175.442	1.987	50	40	ADGB	
CC1=C(C#N)C(C)C(C#N)=C(C)N1	20032845	VGTGFBRSPOIYFC-UHFFFAOYSA-N	173.219	1.821	50	40	ADGB	
O=C(Cl)O[C@H]1CCOC1	34525999	BULSKJQNVXVGHX-BYPYZUCNSA-N	150.561	1.151	50	40	ADGB	
O=C(Cl)c1nc[nH]c1C(=O)Cl	59200270	FKFGGOYAMHRBBH-UHFFFAOYSA-N	192.989	1.168	50	40	ADGB	
C[Si](C)(C)O/C=C1\CCOC1=O	195385558	UQZPJRHUXCQEAS-VOTSOKGWSA-N	186.283	1.669	50	40	ADGB	
CC(C)(C)CCN=C=O	77260061	IUZXBEKRQDUZLG-UHFFFAOYSA-N	127.187	1.758	50	40	ADGB	
CCO[Si](C)C	195815170	DRUOQOFQRYFQGB-UHFFFAOYSA-N	103.217	1.274	50	40	ADGB	
CC1(C)C[C@H]1C(=O)Cl	20357971	QQNQOWHUBGUGQI-BYPYZUCNSA-N	132.590	1.798	50	40	ADGB	in-vitro
[N-]=[N+]=NCCI	36437185	ABRGCBRANKQHPN-UHFFFAOYSA-N	196.979	1.732	50	40	ADGB	
CNCCCCCl	38301378	FLBRLMRCJYHIIY-UHFFFAOYSA-N	121.611	1.225	50	40	ADGB	
O=C(F)F	59135774	IYRWEQXVUNLMAY-UHFFFAOYSA-N	66.006	1.045	50	40	ADGB	
N#CC(C#N)=C(N)C(C#N)=C1CCCC1	100253577	LOLPLIXLOJIYRE-UHFFFAOYSA-N	198.229	1.641	50	40	ADGB	
CCC/C=C(/C#N)C(=O)OC	1716756	LVYSUCUZCFLAET-ALCCZGGFSA-N	153.181	1.409	50	40	ADGB	
CC(C)[C@@H](Br)C=O	38251159	PYXPYXVGFLQQIS-YFKPBYRVSA-N	165.030	1.605	50	40	ADGB	in-vitro
O=C(F)C(Cl)Cl	103603758	AWWIWKZBDFNMIY-UHFFFAOYSA-N	130.933	1.286	50	40	ADGB	
C[Si](C)(C)O[C@@H]1CCC[C@H]1N	195760070	WHFKCXDXNIAXAL-HTQZYQBOSA-N	173.332	1.718	50	40	ADGB	
CC/C(=N\NC(N)=O)C1=CCCCC1	4692179	YLAHOYISYWBAMT-FMIVXFBMSA-N	195.266	1.921	50	40	ADGB	
C/C(C[C@@H]1CC=CCC1)=N/NC(N)=O	4777525	BWNOFZORGFVZRJ-ZPBHHCQCSA-N	195.266	1.777	50	40	ADGB	
O=C(O)[C@H](Cl)Nc1ccccc1	71606009	NEYYBUQGPXHSND-SSDOTTSWSA-N	185.610	1.748	50	40	ADGB	
[N-]=[N+]=NCC(=O)Cl	137051571	SUHXTVABLHHRST-UHFFFAOYSA-N	119.511	1.062	50	40	ADGB	
COC(OC)[C@H](C)Cl	19230204	USYKAPHTJDDRLV-BYPYZUCNSA-N	138.594	1.233	50	40	ADGB	
Cl[C@@H]1CCc2oncc2C1	575424061	JWHWMBNYYUUZRZ-ZCFIWIBFSA-N	157.600	1.771	50	40	ADGB	
N#CC(C#N)=C(C#N)N1CCCCC1	230504	XDFJRJGNVTULSI-UHFFFAOYSA-N	186.218	1.297	50	40	ADGB	
CC(=O)SC[C@H](C)C(=O)Cl	2564303	LUDPWTHDXSOXDX-BYPYZUCNSA-N	180.656	1.668	50	40	ADGB	
ClC[C@H]1CO[C@@]2(CCCO2)O1	5175405	LOLKVYWEDNQMDY-BQBZGAKWSA-N	178.615	1.105	50	40	ADGB	
CCC[C@@H](C)NC(=O)[C@H](C)Cl	19518961	FBRWSGWUMCNOPN-RQJHMYQMSA-N	177.675	1.919	50	40	ADGB	in-vitro
O=N[C@@H]1[C@@H]2C=C[C@H](C2)[C@@H]1Cl	100498161	OMCKTTAXCXTOCT-MVIOUDGNSA-N	157.600	1.935	50	40	ADGB	
Fc1cncc(N=C=S)c1	300970490	PKVUMZHLPRBXQC-UHFFFAOYSA-N	154.169	1.955	50	40	ADGB	
COC(=O)CC(=O)CCCCl	35822599	UYWJTVZDEIBTPQ-UHFFFAOYSA-N	178.615	1.138	50	40	ADGB	
Fc1ccc(N=C=S)nc1	238531725	ADOMWEFPQGBTLT-UHFFFAOYSA-N	154.169	1.955	50	40	ADGB	
N#CC(C#N)=CNc1nccs1	93624	JWUMXGBJSDZWJV-UHFFFAOYSA-N	176.204	1.486	50	40	ADGB	
Cc1cccc(CNC(=N)CCl)n1	1731836	SEJZBBLPZBMUBM-UHFFFAOYSA-N	197.669	1.696	50	40	ADGB	
ClCc1n[nH]c(-c2ccco2)n1	85385482	QGQAEQHHEIZCPS-UHFFFAOYSA-N	183.598	1.804	50	40	ADGB	
C[C@@H](Cl)C(Cl)(Cl)C(=O)O	1587874	FAXJFVQAGPWKHQ-UWTATZPHSA-N	191.441	1.872	50	40	ADGB	
CCCSC#N	5648398	VDQRHYCVPYJPHU-UHFFFAOYSA-N	101.174	1.611	50	40	ADGB	
NC(=O)CCCCBr	34466976	OQQQSCLHEDSFOH-UHFFFAOYSA-N	180.045	1.037	50	40	ADGB	
CC1=C(C)[C@H]2C(=O)OC(=O)[C@@H]2CC1	100494237	PDQQMXWVVOPGQR-HTQZYQBOSA-N	180.203	1.432	50	40	ADGB	
CC(=O)N/N=C(/C)C(C)(C)C(C)=O	408723341	RTKKALIEZHSFTG-POHAHGRESA-N	184.239	1.114	50	40	ADGB	
CC(C)(C)[S@@](=O)NCCCl	238110690	CEYQJSNCWIIRKV-SNVBAGLBSA-N	183.704	1.277	50	40	ADGB	
CO[C@@H]1OCCC[C@H]1Br	4403732	KDNZVQWZDAOKBR-PHDIDXHHSA-N	195.056	1.533	50	40	ADGB	
COC(=O)[C@@H](SC)[C@@H](C)Cl	5532628	PARKCHHWTGDSSD-UHNVWZDZSA-N	182.672	1.518	50	40	ADGB	
COc1cc(CCC(=O)Cl)on1	45796294	NPHNPOYGMCDCIT-UHFFFAOYSA-N	189.598	1.381	50	40	ADGB	
COC(=O)[C@@H](Cl)[C@H](C)Cl	100948276	KJZMAXQPXRBYDC-IMJSIDKUSA-N	171.023	1.394	50	40	ADGB	
N#C/C=C(/O)c1ccncc1	101432186	FJABQYFJDMKVKI-UNXLUWIOSA-N	146.149	1.504	50	40	ADGB	
N[C@@H](C(=O)O)[C@@H](Cl)c1ccccc1	2169185	OJVPYIWDIVFKHJ-JGVFFNPUSA-N	199.637	1.378	50	40	ADGB	
CCC/C=N/NC(=O)OCC	5455191	SIKXBWNAXMOMJO-SOFGYWHQSA-N	158.201	1.518	50	40	ADGB	
CCNC(=O)[C@@H](Br)CC	61487341	ZGANSWCCODAQGT-YFKPBYRVSA-N	194.072	1.296	50	40	ADGB	
O[C@H]1C[C@H](CBr)C1	606303237	RDEYAXQOAZNNDA-URHBZAFASA-N	165.030	1.152	50	40	ADGB	
CC[C@H](C)NC(=O)[C@H](C)Cl	19519243	RECKOKCQSMADRC-WDSKDSINSA-N	163.648	1.528	50	40	ADGB	in-vitro
CC(=O)O[C@@H](C)Cl	32154744	CGKKDGMMKSOGLM-VKHMYHEASA-N	122.551	1.134	50	40	ADGB	in-vitro
C[C@@H]1C(=O)OC(=O)c2ccccc21	103697357	CHZWYKFYBOPDGU-LURJTMIESA-N	176.171	1.487	50	40	ADGB	
O=C1O[C@@H](C(F)(F)F)[C@@H](Cl)O1	201113951	CURFGPLPAPNBSH-NCGGTJAESA-N	190.504	1.649	50	40	ADGB	
C=CCSSCC(=O)OC	1626922	BYVRLZPFVZOMIC-UHFFFAOYSA-N	178.278	1.727	50	40	ADGB	
CC1=C[C@H](N)N=N[C@@H]1Cl	72482173	IEWOTWUNKIRLMC-UHNVWZDZSA-N	145.593	1.248	50	40	ADGB	
ClCI	169289791	PJGJQVRXEUVAFT-UHFFFAOYSA-N	176.384	1.618	50	40	ADGB	
CS/C(C#N)=C(/C#N)SC	2042630	JYGDGMIEJUMABD-WAYWQWQTSA-N	170.262	1.971	50	40	ADGB	
C[C@@H](Cl)C(=O)NCc1ccco1	3316843	RRXXBVRLSOMHEH-ZCFIWIBFSA-N	187.626	1.523	50	40	ADGB	
Nc1nc(Cl)cc(CCl)n1	59208556	MIRFGLZGZZWAQK-UHFFFAOYSA-N	178.022	1.451	50	40	ADGB	
CC(=O)N(Cc1ccncc1)N=O	4962858	BLTHNKZZDWURST-UHFFFAOYSA-N	179.179	1.112	50	40	ADGB	
CCCC(=O)OCCCCl	32166125	QUBZBHHDHWVMSW-UHFFFAOYSA-N	164.632	1.959	50	40	ADGB	
CC(C)(C)[C@@H](O)CBr	34027430	IMYDQBZCRDQYSV-YFKPBYRVSA-N	181.073	1.788	50	40	ADGB	in-vitro
ClCc1cn(CC2CCC2)nn1	83841951	ARQZNUODIQWMAV-UHFFFAOYSA-N	185.658	1.817	50	40	ADGB	
O=CC1=COc2ccc(O)cc2C1	2572825	BQORCVQVGLVTCW-UHFFFAOYSA-N	176.171	1.410	50	40	ADGB	
O=C1O[C@@H](Cl)[C@H](Cl)O1	1733747	BETICXVUVYXEJX-JCYAYHJZSA-N	156.952	1.283	50	40	ADGB	in-vitro
[C-]#[N+]CC=C	104395717	LXJDXBGQVSHLOJ-UHFFFAOYSA-N	67.091	1.092	50	40	ADGB	
CCSS(=O)(=O)CC	1590018	OICGFSUWXCJLCO-UHFFFAOYSA-N	154.256	1.089	50	40	ADGB	in-vitro
CC[C@H](C)OC(=O)CCl	5599278	MCUHSYTVMNEJFT-YFKPBYRVSA-N	150.605	1.567	50	40	ADGB	in-vitro
CC/C(=N\NC(N)=O)C1C=COC=C1	5732021	IBTYLCLWOJEKPJ-DHZHZOJOSA-N	195.222	1.095	50	40	ADGB	
CC[C@H](Cl)C(=O)OC	5921948	BHQQXAOBIZQEGI-BYPYZUCNSA-N	136.578	1.177	50	40	ADGB	in-vitro
CC(C)n1ncnc1C(=O)CCl	77011410	YCAHYQDYDBCHBX-UHFFFAOYSA-N	187.630	1.281	50	40	ADGB	
[C-]#[N+]Cc1ccc2c(c1)OCO2	95686691	PBZCAPLYTQDSFB-UHFFFAOYSA-N	161.160	1.835	50	40	ADGB	
COC(=O)[C@@H](Br)SC	223073598	QIZYHQCOQQDRDR-VKHMYHEASA-N	199.069	1.243	50	40	ADGB	in-vitro
ClC[C@H]1COC2(CCCC2)O1	4206481	YIFKYXFYLABVBB-ZETCQYMHSA-N	176.643	1.911	50	40	ADGB	
C/C(=N/NC(N)=O)[C@@H]1C[C@]1(C)C(C)C	5478628	JDQRPSZPINMPDT-LIUAHWHUSA-N	197.282	1.713	50	40	ADGB	
CC(=O)N/N=C/c1ccsc1	5899927	VPEHJERTDDYJOA-XBXARRHUSA-N	168.221	1.218	50	40	ADGB	
N#CC1=C(C#N)CC1	16137608	VMFXYPBFHHRGKQ-UHFFFAOYSA-N	104.112	1.124	50	40	ADGB	
Cc1cccc(NC(=O)[C@H](C)Cl)n1	19812474	YRTGREYCAKROQY-ZETCQYMHSA-N	198.653	1.956	50	40	ADGB	
CN(C)/C=C/C=C/C=C(C#N)C#N	49992047	IMSCTDUDAHUTIC-BDWKERMESA-N	173.219	1.591	50	40	ADGB	
C/C=N/NC(=O)c1ccccc1	5003203	MJIZEJCLXHFZHD-WTDSWWLTSA-N	162.192	1.422	50	40	ADGB	
N#C/C=C1\CN2CCC1CC2	8816567	CXNVAVCZGLHZBU-XLUWADSXSA-N	148.209	1.162	50	40	ADGB	
ClCCCNCc1ccncc1	49475178	SYHHHXFPNYUZFN-UHFFFAOYSA-N	184.670	1.800	50	40	ADGB	
Cc1ccncc1N=C=O	70959534	IFXDWHAYRDJEEB-UHFFFAOYSA-N	134.138	1.357	50	40	ADGB	
CC[C@@H]1C=C[C@H](B(O)O)CC1	953010221	DVUAJIGUIDVQML-SFYZADRCSA-N	154.018	1.206	50	40	ADGB	
C[C@H](N=C=S)[C@@H]1CCCO1	35735987	AZSLONXMXZZZTL-BQBZGAKWSA-N	157.238	1.657	50	40	ADGB	in-vitro
CC1=C[C@@H](C)[C@H]2C(=O)OC(=O)[C@H]2C1	97949424	SKPUPCBFIIMALK-GJMOJQLCSA-N	180.203	1.288	50	40	ADGB	
CC(=O)NNc1ccc(Cl)cc1	1687729	PKBVWVMRUOSLBN-UHFFFAOYSA-N	184.626	1.803	50	40	ADGB	
O=C(O)[C@H](Cl)Cc1ccccc1	2507433	LIDRHDRWTSPELB-MRVPVSSYSA-N	184.622	1.921	50	40	ADGB	in-vitro
O=C/C=C\c1cccc([N+](=O)[O-])c1	17418979	JKTVNBZTQKQRSH-RQOWECAXSA-N	177.159	1.807	50	40	ADGB	
[N-]=[N+]=NCCSSCCN	306908445	OCLWTYKOHAVGIZ-UHFFFAOYSA-N	178.286	1.637	50	40	ADGB	in-vitro
Cc1cc(C(=O)Cl)on1	12370184	VUBCNGCMOPTDED-UHFFFAOYSA-N	145.545	1.362	50	40	ADGB	in-vitro
C[C@H]1CCC[C@H](NC(=O)CCl)C1	37251017	VXTGZGLCTIOPQI-YUMQZZPRSA-N	189.686	1.920	50	40	ADGB	
O=C=N/C=C/C1CCOCC1	252488506	ITMTZOOKSAHEDA-DAFODLJHSA-N	153.181	1.263	50	40	ADGB	
O[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1Cl	257353314	QMEJABBJPKHUJS-VWDOSNQTSA-N	146.617	1.385	50	40	ADGB	
O=C(NNc1ccccc1)C1CC1	8133014	QTNZQNCNMWNOHF-UHFFFAOYSA-N	176.219	1.540	50	40	ADGB	
NNC(=O)c1ccc(F)c(Cl)c1	75848463	UAXDFZDWRYDZEJ-UHFFFAOYSA-N	188.589	1.083	50	40	ADGB	
O=C(O)[C@H]1CCCC[C@H]1Cl	1621880	UOYCVJQBIVUXEK-NTSWFWBYSA-N	162.616	1.869	50	40	ADGB	
CCOC(=O)[C@H](C)SSC	2516885	DZOQRCWJNNRVPT-YFKPBYRVSA-N	180.294	1.949	50	40	ADGB	endogenous,in-man
C[C@H]1CCCN(CCCl)C1	6037541	ZMTCYZCFHILUTI-QMMMGPOBSA-N	161.676	1.957	50	40	ADGB	in-vitro
O[C@H](CCl)C(F)(F)F	137983071	LDHNIARJZLHMRB-UWTATZPHSA-N	148.511	1.148	50	40	ADGB	
Cc1ccccc1NNC=O	1675772	YOCUQUOBTVSRGX-UHFFFAOYSA-N	150.181	1.068	50	40	ADGB	
CC(=O)[C@H](Br)C(C)C	3852084	KOYPMEVZVFOCDT-ZCFIWIBFSA-N	179.057	1.995	50	40	ADGB	
C=CCCOCCl	4203522	NTOHEIGDXUUXSN-UHFFFAOYSA-N	120.579	1.775	50	40	ADGB	
N#CC(C#N)=CN1CCCCCC1	5022256	ABEFTTALBAWWAH-UHFFFAOYSA-N	175.235	1.793	50	40	ADGB	
CO[C@@H](C)CBr	32161728	ULHBRIULGNSYDP-BYPYZUCNSA-N	153.019	1.416	50	40	ADGB	in-vitro
CCN1CC[C@H](Cl)C1	82433937	WDBPDIQNBCWYOY-LURJTMIESA-N	133.622	1.319	50	40	ADGB	
ClC[C@@H]1[C@H]2CC[C@H]1NC2	100018286	WMQUGSAVAKRKDS-RRKCRQDMSA-N	145.633	1.223	50	40	ADGB	
CC(C)CNC(=O)C(Cl)Cl	1682725	DNFJZWTUWKNZRE-UHFFFAOYSA-N	184.066	1.562	50	40	ADGB	
CC(=O)O[C@H]1OCCC[C@H]1Cl	1684628	DSSYBESPUOIVRI-RNFRBKRXSA-N	178.615	1.293	50	40	ADGB	
N#C/C=C(\N)c1ccccc1F	39240266	VTEQENHSODZPMJ-UITAMQMPSA-N	162.167	1.649	50	40	ADGB	
CC(=O)O[C@@H]1[C@@H]2CC[C@@H]1C[C@H]2Cl	100002820	FLVGIVYKWBKLOD-BGZDPUMWSA-N	188.654	1.955	50	40	ADGB	
O=C1OC(=O)[C@@H](Cc2ccccc2)O1	100494504	GZGUUNXZPRWLKM-MRVPVSSYSA-N	192.170	1.291	50	40	ADGB	
CC[C@H](C)[C@@H](C)/C(C)=N/NC(N)=O	5082810	XEPIXBTTZFZQMM-IFCYVCEWSA-N	185.271	1.713	50	40	ADGB	
O=NN(C(=O)NC1CC1)C1CC1	5566677	BVBVDWCJVTVEJB-UHFFFAOYSA-N	169.184	1.004	50	40	ADGB	
CC(C)(C)CSS(C)(=O)=O	22064466	GEBIUXJESBDRFT-UHFFFAOYSA-N	182.310	1.725	50	40	ADGB	in-vitro
ClCCNC1=NCCCC1	40163964	IXUVXWTYLFXKGN-UHFFFAOYSA-N	160.648	1.397	50	40	ADGB	
[N-]=[N+]=NCCOCCBr	237980483	SBVSTNMRZMYOGF-UHFFFAOYSA-N	194.032	1.708	50	40	ADGB