smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N#C/C(=C/c1ccco1)C(=O)O	1670905	ZQEYJNCEFQYAPJ-XQRVVYSFSA-N	163.132	1.271	50	50	ADGA	
CC(=O)[C@H](C)Br	2031004	BNBOUFHCTIFWHN-VKHMYHEASA-N	151.003	1.359	50	50	ADGA	
O=C=Nc1cccnc1	4244934	SHVVSKCXWMEDRW-UHFFFAOYSA-N	120.111	1.049	50	50	ADGA	
CCOC(=O)/C(C#N)=C\c1ccc[nH]1	33938828	JJTFAXVYCAUFPP-VURMDHGXSA-N	190.202	1.485	50	50	ADGA	
O=C(O)[C@@H]1CCCSS1	141610674	JYWJCVNSTMEANR-BYPYZUCNSA-N	164.251	1.615	50	50	ADGA	
O=C(CCl)[C@@H]1CC1(Cl)Cl	1857781552	FYWQOSAISBLYFV-VKHMYHEASA-N	187.453	1.988	50	50	ADGA	
O=C(Cl)C(F)(F)Br	4241563	LYJKGSALBRSKNL-UHFFFAOYSA-N	193.374	1.740	50	50	ADGA	in-vitro
CC(C)N1CC[C@H](CCl)C1	71062044	QDIIYNCHRIPWCQ-MRVPVSSYSA-N	161.676	1.956	50	50	ADGA	
O=C1OC(=O)c2c(F)ccc(F)c21	95713472	AVLRPSLTCCWJKC-UHFFFAOYSA-N	184.097	1.275	50	50	ADGA	in-vitro
CN(C)/C=C/C=C\C=C\C=O	225848807	PIKCCROVFWBDJH-MBAZBMQQSA-N	151.209	1.373	50	50	ADGA	
S=C=NCn1nnc2ccccc21	5520676	ZUKGIFQCUYCNQM-UHFFFAOYSA-N	190.231	1.492	50	50	ADGA	
COc1ccc(CN=C=O)c(OC)c1	19730723	HDLWLDXVEAXTMM-UHFFFAOYSA-N	193.202	1.540	50	50	ADGA	in-vitro
Fc1cccc(CCl)n1	21985780	BVTWZGOQNBFJEL-UHFFFAOYSA-N	145.564	1.960	50	50	ADGA	
C[Si](C)(C)C#CC(=O)Cl	195871555	CIQYUDZNFLTUTN-UHFFFAOYSA-N	160.676	1.633	50	50	ADGA	
OB(O)CCC1CCCCC1	169956686	UTDUYVCUESABMU-UHFFFAOYSA-N	156.034	1.430	50	50	ADGA	in-vitro
O=C(Cl)/C=C/C(=O)Cl	8585872	ZLYYJUJDFKGVKB-OWOJBTEDSA-N	152.964	1.073	50	50	ADGA	in-vitro
CC(=O)OCCCCCl	1684560	PYLDCZJUHYVOAF-UHFFFAOYSA-N	150.605	1.569	50	50	ADGA	
BrC[C@@H]1CCCOC1	57653238	ZLUWLWXZMXLDGO-LURJTMIESA-N	179.057	1.808	50	50	ADGA	in-vitro
CCN1CC[C@H](CBr)C1	67425280	NHQOTAGIRMJBCR-SSDOTTSWSA-N	192.100	1.723	50	50	ADGA	in-vitro
CC(C)(CCl)C(=O)O	1575580	YBJGQSNSAWZZHL-UHFFFAOYSA-N	136.578	1.336	50	50	ADGA	in-vitro
O=C1N=CC(C(F)(F)F)=C[C@H]1Cl	40051571	VYXURPHQEVENDH-SCSAIBSYSA-N	197.543	1.694	50	50	ADGA	
O=C1OC(=O)c2cscc21	97976348	XQTUSPVIMZCNPC-UHFFFAOYSA-N	154.146	1.059	50	50	ADGA	in-vitro
COC(=O)/C=C(\C)CBr	136369565	BBMCPEOFGAIHQK-HWKANZROSA-N	193.040	1.501	50	50	ADGA	
CO[Si](C)(OC)c1ccccc1	169747777	CVQVSVBUMVSJES-UHFFFAOYSA-N	182.295	1.258	50	50	ADGA	
Cc1nnccc1CCl	261508235	QQRWEHRSBQHKRO-UHFFFAOYSA-N	142.589	1.524	50	50	ADGA	
CN(C)P(Cl)N(C)C	100031278	MAJFLEHNBOUSIY-UHFFFAOYSA-N	154.581	1.575	50	50	ADGA	
CCC(=O)N(N)c1cccc(C)c1	757129212	UJYIRZFTDIPIBO-UHFFFAOYSA-N	178.235	1.612	50	50	ADGA	
CC(C)c1nc(CCl)no1	19089866	CHNMYSFXOVDDFY-UHFFFAOYSA-N	160.604	1.932	50	50	ADGA	in-vitro
O=C(Cl)OCCCCl	1845910	MTXMEFUEBCFWCY-UHFFFAOYSA-N	156.996	1.991	50	50	ADGA	in-vitro
O=C=Nc1cc(F)cc2c1OCOC2	4277244	MLPWRGALYUWZEV-UHFFFAOYSA-N	195.149	1.660	50	50	ADGA	in-vitro
CC/C=C/C=O	2031161	DTCCTIQRPGSLPT-ONEGZZNKSA-N	84.118	1.152	50	50	ADGA	in-vitro
CN(C)NC(=O)Nc1ccccc1	1758604	BLLVAMIYYPAARX-UHFFFAOYSA-N	179.223	1.285	50	50	ADGA	
NC(=O)c1ccc(CCl)cc1	2555906	OVILZFVTUVWJTO-UHFFFAOYSA-N	169.611	1.524	50	50	ADGA	in-vitro
NNC(=O)c1cccc(Cl)c1F	75914961	SYRGDYCUESHTPY-UHFFFAOYSA-N	188.589	1.083	50	50	ADGA	
C[C@@H](Br)CC(=O)O	2510318	HAIUIAZIUDPZIE-GSVOUGTGSA-N	167.002	1.245	50	50	ADGA	
BrCCn1cccc1	2556775	QBAVHEZVBGASER-UHFFFAOYSA-N	174.041	1.883	50	50	ADGA	in-vitro
C[C@@H](Cl)C(=O)N1CCCC1	3372960	QGMQKFMNYCEBSO-ZCFIWIBFSA-N	161.632	1.236	50	50	ADGA	in-vitro
CP(C)(=O)Cl	95719220	CVNMBKFJYRAHPO-UHFFFAOYSA-N	112.496	1.763	50	50	ADGA	
[C-]#[N+]C1(C)CC1	143913014	GPHPHFXNNZDBEF-UHFFFAOYSA-N	81.118	1.458	50	50	ADGA	
CCO[C@H](C)OCCCl	32219584	HPLFXENUHAUMNS-LURJTMIESA-N	152.621	1.624	50	50	ADGA	
C[C@@H]1CCC/C(=N\NC(N)=O)CC1	43761568	YKJXLFULMSOIRJ-UEDIXRFOSA-N	183.255	1.611	50	50	ADGA	
COC(=O)N/N=C/c1ccc(C)cc1	491879	OZLNSTBDXXQKES-YRNVUSSQSA-N	192.218	1.685	50	50	ADGA	
CC(C)CCN=C=O	11802388	UQNAQAROTUILLB-UHFFFAOYSA-N	113.160	1.368	50	50	ADGA	
C[C@H](Cl)C(=O)Nc1nncs1	19093118	DABZOVVOBDHPTI-VKHMYHEASA-N	191.643	1.104	50	50	ADGA	in-vitro
N#C[C@@H](Cl)Cn1ccnc1	39216425	LDSRKABXPNTTOS-ZCFIWIBFSA-N	155.588	1.014	50	50	ADGA	
C[C@]12CCCC[C@@H]1C(=O)OC2=O	64633505	VYKXQOYUCMREIS-MUWHJKNJSA-N	168.192	1.266	50	50	ADGA	in-vitro
COc1cccc(NC(=O)CCl)c1	122314	JJNAIBJFYFWTIA-UHFFFAOYSA-N	199.637	1.873	50	50	ADGA	in-vitro
OB(O)CCCc1ccc(F)cc1	170000813	MHSJYCUKTOUYDN-UHFFFAOYSA-N	182.003	1.231	50	50	ADGA	
O=C(CCl)c1cnsc1	687823711	VJQCALGVEOYCAZ-UHFFFAOYSA-N	161.613	1.565	50	50	ADGA	
O=C(CCl)c1ccc(F)cn1	96868761	QSLVDXVEJNXOKD-UHFFFAOYSA-N	173.574	1.642	50	50	ADGA	in-vitro
COc1ccc2c(c1)OCC(C=O)=C2	2001818	ODUYMNRQOUHOBN-UHFFFAOYSA-N	190.198	1.670	50	50	ADGA	in-vitro
OB(O)/C=C/c1ccc(Cl)cc1	169743483	HWSDRAPTZRYXHN-AATRIKPKSA-N	182.415	1.365	50	50	ADGA	in-vitro
O=C1C/C(=C/c2ccccc2)C(=O)O1	59104533	WHRPHGQMEZWMNF-TWGQIWQCSA-N	188.182	1.544	50	50	ADGA	
CCCN=C=S	1845905	KKASGUHLXWAKEZ-UHFFFAOYSA-N	101.174	1.499	50	50	ADGA	in-vitro
CCOCCCCl	19415016	AQVWVFMAJAIJFG-UHFFFAOYSA-N	122.595	1.652	50	50	ADGA	in-vitro
CCN(N)C(=O)OC(C)(C)C	115058484	VVAWWZVWLRCTOT-UHFFFAOYSA-N	160.217	1.117	50	50	ADGA	
O=CC1(CCl)CCOCC1	306224346	DEJKSHBYUDKLRO-UHFFFAOYSA-N	162.616	1.221	50	50	ADGA	
Cc1nc(C(=O)Cl)co1	34338046	LDIQNAAPRZTZRN-UHFFFAOYSA-N	145.545	1.362	50	50	ADGA	
CC(C)CC(=O)N(N)c1ccccc1	219020118	UKPPVUUWGKJHKW-UHFFFAOYSA-N	192.262	1.939	50	50	ADGA	
Cc1noc(C)c1N=C=O	158503	JJQYAGYVYNMYGE-UHFFFAOYSA-N	138.126	1.259	50	50	ADGA	in-vitro
NNC(=O)CCC1CCCCC1	1467780	KIRFVQALDHTBPN-UHFFFAOYSA-N	170.256	1.337	50	50	ADGA	in-vitro
COC(=O)[C@@H]1CCC[C@@H](N=C=S)C1	757191597	KOWVOVYPXRGVAG-HTQZYQBOSA-N	199.275	1.821	50	50	ADGA	
FCCCBr	1847535	VNHWPVLQRKKKRY-UHFFFAOYSA-N	140.983	1.741	50	50	ADGA	in-vitro
COc1cccc2c1OCC(C=O)=C2	2001819	XLGMCLXPMVMVRJ-UHFFFAOYSA-N	190.198	1.670	50	50	ADGA	in-vitro
C#CCCCl	2005216	SCALDUUTBUBDKM-UHFFFAOYSA-N	88.537	1.249	50	50	ADGA	
CN1CCC[C@H](CBr)C1	49584977	VZYZKPJAXWDZFT-SSDOTTSWSA-N	192.100	1.723	50	50	ADGA	in-vitro
N#CC(=Cc1ccco1)C(=O)O	1857524561	ZQEYJNCEFQYAPJ-UHFFFAOYSA-N	163.132	1.271	50	50	ADGA	
ClCCOCCOCCCl	2041053	AGYUOJIYYGGHKV-UHFFFAOYSA-N	187.066	1.497	50	50	ADGA	in-vitro
CC(=O)CCCBr	5196483	HTKABMPGOHRVCT-UHFFFAOYSA-N	165.030	1.751	50	50	ADGA	in-vitro
O=C(Cl)c1nc2ccccc2[nH]1	12933155	SJICFMKLYLHIRN-UHFFFAOYSA-N	180.594	1.942	50	50	ADGA	
COC1(OC)CC[C@H]1Br	238361560	NUGDZTYCJVPTDS-RXMQYKEDSA-N	195.056	1.533	50	50	ADGA	
N#C/C(=C\c1ccccc1F)C(N)=O	1449286	OROOWURSUCQTER-VMPITWQZSA-N	190.177	1.218	50	50	ADGA	
CCC(=O)NNc1ccc(C)cc1	270431	CKKGHXQJJIADAI-UHFFFAOYSA-N	178.235	1.848	50	50	ADGA	
C[C@@H](Cl)CN(C)C	1680873	GYXWNSDLDXGMGU-RXMQYKEDSA-N	121.611	1.175	50	50	ADGA	in-vitro
O=C(O)CCCCl	1693438	IPLKGJHGWCVSOG-UHFFFAOYSA-N	122.551	1.090	50	50	ADGA	
CN1CCC[C@H]1CCCl	2539489	CLVNTYZKUHNUEF-ZETCQYMHSA-N	147.649	1.710	50	50	ADGA	in-vitro
IC[C@H]1CCO1	49582047	JVPHNTROOBLPKR-SCSAIBSYSA-N	198.003	1.210	50	50	ADGA	in-vitro
[N-]=[N+]=NCCOCCOCCCl	199772954	DSRZDURQKUKXQO-UHFFFAOYSA-N	193.634	1.569	50	50	ADGA	
CN1CCC[C@@H]1CCCl	1726420	CLVNTYZKUHNUEF-SSDOTTSWSA-N	147.649	1.710	50	50	ADGA	in-vitro
COc1ccnc(CCl)c1OC	2578003	ZWFCXDBCXGDDOM-UHFFFAOYSA-N	187.626	1.838	50	50	ADGA	in-vitro
CC(C)=C[C@H]1[C@@H](C(=O)NN)C1(C)C	3267877	ONNOJEVCFHFAQR-YUMQZZPRSA-N	182.267	1.215	50	50	ADGA	in-vitro
O=C1CC(CCl)C1	32625283	WGNWWGRZUVTWEX-UHFFFAOYSA-N	118.563	1.204	50	50	ADGA	in-vitro
C[C@@H](CCl)n1cncn1	33414654	DKFXRWPMECFQJL-YFKPBYRVSA-N	145.593	1.078	50	50	ADGA	
Cc1csc(NC(=O)CCl)n1	873895	NXHQBYNKULQNHY-UHFFFAOYSA-N	190.655	1.629	50	50	ADGA	
ClCc1cccnn1	34256213	TWCGCUQPXQOQCA-UHFFFAOYSA-N	128.562	1.215	50	50	ADGA	in-vitro
C[C@@H]1CCNC(=O)[C@@H](Cl)C1	1857796743	VUDCLPWWBGOPPP-RITPCOANSA-N	161.632	1.140	50	50	ADGA	
CC(CO)(CCl)CCl	2140973	DOANJBQUOFJQHC-UHFFFAOYSA-N	157.040	1.463	50	50	ADGA	
CC(C)(C)c1ccc(C(=O)NN)cc1	115194	XYUFQWDLRLHUPB-UHFFFAOYSA-N	192.262	1.588	50	50	ADGA	in-vitro
COc1ccc(C(=O)N=C=S)cc1	2528093	BEVJYGOHGKVXJI-UHFFFAOYSA-N	193.227	1.938	50	50	ADGA	in-vitro
S=C=NCc1cccnc1	2528215	BDSYDRBQHFQOQG-UHFFFAOYSA-N	150.206	1.684	50	50	ADGA	in-vitro
N#C/C(=C/C=C/c1ccccc1)C(N)=O	12408419	XAJGXVJASRQCKD-KXBBGWRGSA-N	198.225	1.635	50	50	ADGA	
CC(C)(C(=O)Cl)C(=O)Cl	100019241	CJXQAYQWVNXIQE-UHFFFAOYSA-N	169.007	1.543	50	50	ADGA	in-vitro
CCCN(C)c1cncc(N=C=O)c1	536951364	UEZOFRXUIGBMLF-UHFFFAOYSA-N	191.234	1.895	50	50	ADGA	
CC(=O)N/N=C/c1ccccc1	134762	GPTBUIMZDZKKLE-JXMROGBWSA-N	162.192	1.157	50	50	ADGA	
NNC(=O)C1C2CC3CC(C2)CC1C3	440061	DZCWVYCZEHVIDW-UHFFFAOYSA-N	194.278	1.049	50	50	ADGA	
C[C@@H]1C[C@H](C(=O)CCl)[C@@H](C)O1	686486884	SCLUXJAQZMIKDV-QYNIQEEDSA-N	176.643	1.608	50	50	ADGA	
N#C[C@@H](F)I	8698380	PLTKTEWMOUTMMM-REOHCLBHSA-N	184.939	1.241	50	50	ADGA	
N#C/C(=C/c1cccs1)C(N)=S	32223246	JWIZEODTYIBLTL-XQRVVYSFSA-N	194.284	1.941	50	50	ADGA	
Cc1ccc(S(=O)(=O)C#N)cc1	100019896	JONIMGVUGJVFQD-UHFFFAOYSA-N	181.216	1.250	50	50	ADGA	
CCCCCc1ccc(B(O)O)cc1	169744833	UZRMPSOGFATLJE-UHFFFAOYSA-N	192.067	1.099	50	50	ADGA	in-vitro
C[C@@H]1CCC=C1C#N	43198714	LOCRVKDXTNUOLV-ZCFIWIBFSA-N	107.156	1.866	50	50	ADGA	
N#Cc1cnc(CCl)cn1	138295938	FWFUJQQQBDEGGC-UHFFFAOYSA-N	153.572	1.087	50	50	ADGA	
CCOC(=O)CCCN=C=S	2390120	FAGABVVHWPYGBK-UHFFFAOYSA-N	173.237	1.433	50	50	ADGA	in-vitro
O=CC1=CCCC1	5133539	RALDHUZFXJKFQB-UHFFFAOYSA-N	96.129	1.296	50	50	ADGA	
CCOC(=O)OC(=O)OCC	8419346	FFYPMLJYZAEMQB-UHFFFAOYSA-N	162.141	1.316	50	50	ADGA	endogenous,in-man
C=C(C#N)CN1CCCCC1	19851727	OPVQYFLTGBIQKG-UHFFFAOYSA-N	150.225	1.552	50	50	ADGA	in-vitro
CCC#CCBr	2560244	VDHGRVFJBGRHMD-UHFFFAOYSA-N	147.015	1.795	50	50	ADGA	in-vitro
N#CCC(=O)NN=C1CCCCC1	4323522	GCHAAJODJMDMDK-UHFFFAOYSA-N	179.223	1.336	50	50	ADGA	
CC1(NC(=O)CCl)CCC1	40544757	LVJKOBPGVVIYFU-UHFFFAOYSA-N	161.632	1.284	50	50	ADGA	
COc1cc(N=C=O)cc(OC)c1	164877	LEKQOUWMYSIQII-UHFFFAOYSA-N	179.175	1.671	50	50	ADGA	in-vitro
C=COCCCl	1586527	DNJRKFKAFWSXSE-UHFFFAOYSA-N	106.552	1.385	50	50	ADGA	in-vitro
CCC[C@@H](N=C=O)C(=O)OC(C)(C)C	757187219	JAZKHNZITAZWJY-MRVPVSSYSA-N	199.250	1.833	50	50	ADGA	
Cc1ccoc1C(=O)Cl	2528628	DFXNZMRXFMWEGQ-UHFFFAOYSA-N	144.557	1.967	50	50	ADGA	
COc1ccc(N=C=O)c([N+](=O)[O-])c1	4979191	FSQHKLWMIIFYNP-UHFFFAOYSA-N	194.146	1.571	50	50	ADGA	
CCCN(N)C(=O)CC(C)C	757131394	JXBYQDBBBYQNSP-UHFFFAOYSA-N	158.245	1.145	50	50	ADGA	
O=C=NC(=O)c1ccccc1	1766603	LURYMYITPCOQAU-UHFFFAOYSA-N	147.133	1.163	50	50	ADGA	in-vitro
CN1CC[C@](O)(C#N)[C@@H]2CCCC[C@H]21	230135172	GVDZRQHSHKJYSY-MXWKQRLJSA-N	194.278	1.135	50	50	ADGA	
O=C(CCCl)NCc1ccco1	5864575	TWEUWTIGRSOKAO-UHFFFAOYSA-N	187.626	1.525	50	50	ADGA	in-vitro
CCN1CCC[C@@H](Cl)C1	1707956	XFEJOGHZSITRAL-SSDOTTSWSA-N	147.649	1.710	50	50	ADGA	
C[C@H]1C[C@H]1C(=O)Cl	1766062	KNSMKLZZQPGJRN-IUYQGCFVSA-N	118.563	1.408	50	50	ADGA	in-vitro
N[C@@H](Cc1ccccc1)C(=O)CCl	2504633	CNNSBPMDYXZFTQ-VIFPVBQESA-N	197.665	1.364	50	50	ADGA	in-vivo
O=C(O)[C@H]1C[C@@H](Cl)C1	104689835	UJPLLCVUUMDULO-JPYJGEKTSA-N	134.562	1.088	50	50	ADGA	
COC(=O)[C@H](SC#N)C(C)C	410021	LSEGCFPIEOVPKB-ZCFIWIBFSA-N	173.237	1.398	50	50	ADGA	
CCC1=NO[C@@H](CBr)C1	19088260	AVZKDSYPBXYOLW-ZCFIWIBFSA-N	192.056	1.936	50	50	ADGA	in-vitro
O=C(O)[C@H](Cl)Br	4974182	GEHJBWKLJVFKPS-SFOWXEAESA-N	173.393	1.031	50	50	ADGA	in-vitro
Cc1cnncc1CCl	261506728	ALOYHZIAAVCBGP-UHFFFAOYSA-N	142.589	1.524	50	50	ADGA	
N#CC(=Cc1ccsc1)C(=O)O	1857777519	ABIFLEDEUPEDJT-UHFFFAOYSA-N	179.200	1.740	50	50	ADGA	
CSCCCl	1592634	MYFKLQFBFSHBPA-UHFFFAOYSA-N	110.609	1.588	50	50	ADGA	
COC(=O)CCCCl	1693788	ZZUYIRISBMWFMV-UHFFFAOYSA-N	136.578	1.178	50	50	ADGA	in-vitro
Br[C@@H]1CCOC1	39342815	NPZIPXHYLXTEAB-SCSAIBSYSA-N	151.003	1.170	50	50	ADGA	in-vitro
C[C@H](Cl)C(=O)NC1CCCC1	3319133	YVDWCPUGVCYCNP-LURJTMIESA-N	175.659	1.673	50	50	ADGA	in-vitro
CCCC/C=C/[C@@H]1CC(=O)OC1=O	100056544	MHALQPUFCVTXKV-HQZHTGGTSA-N	182.219	1.823	50	50	ADGA	in-vitro
O=C(O)C1(CBr)CC1	144379073	XATQKLPPZOINMH-UHFFFAOYSA-N	179.013	1.246	50	50	ADGA	in-vitro
CCN(CC)c1cc(N=C=O)ccn1	536951351	SUMMIFVDKYGJOI-UHFFFAOYSA-N	191.234	1.895	50	50	ADGA	
C/C=C/C(=O)N(N)c1cccc(C)c1	757128953	SCVSSNJHTPWBPF-HWKANZROSA-N	190.246	1.778	50	50	ADGA	
CCOC(=O)/C(C#N)=C(\C)CC	1694850	WBPLDHMXQALQAT-BQYQJAHWSA-N	167.208	1.800	50	50	ADGA	
CCOC(=O)CCC(=O)Cl	2242610	IXZFDJXHLQQSGQ-UHFFFAOYSA-N	164.588	1.095	50	50	ADGA	
CCOC(=O)N1CCC(Cl)CC1	44069490	VRTIIQLEEGGJNE-UHFFFAOYSA-N	191.658	1.846	50	50	ADGA	in-vitro
C=CCCC(=O)OC(=O)CCC=C	95719216	NEDHQDYBHYNBIF-UHFFFAOYSA-N	182.219	1.989	50	50	ADGA	
C=CCOC(=O)OC(=O)OCC=C	100006778	XVSSGIXTKVRGAR-UHFFFAOYSA-N	186.163	1.648	50	50	ADGA	in-vitro
O=c1[nH]c2ccccc2n1CCCl	2576385	SFTJKCPNRHYWEO-UHFFFAOYSA-N	196.637	1.568	50	50	ADGA	in-vitro
COc1ccc2c(c1)OCC(C#N)=C2	2599386	VSQUWMPCKWVPTQ-UHFFFAOYSA-N	187.198	1.995	50	50	ADGA	in-vitro
ClCc1nccs1	22861495	ZHAKAIBZKYHXJS-UHFFFAOYSA-N	133.603	1.882	50	50	ADGA	in-vitro
N[C@@H](CO)[C@@H](Cl)c1ccccc1	96027555	VIELGOHYTBSWDF-IUCAKERBSA-N	185.654	1.286	50	50	ADGA	
C[C@@H]1C[C@@H](C(=O)CCl)[C@@H](C)O1	686486882	SCLUXJAQZMIKDV-FSDSQADBSA-N	176.643	1.608	50	50	ADGA	
COCCCBr	2392168	CEVMYGZHEJSOHZ-UHFFFAOYSA-N	153.019	1.418	50	50	ADGA	
CO[Si](C)(C)O[Si](C)(C)OC	195781322	XKINWJBZPLWKCW-UHFFFAOYSA-N	194.379	1.699	50	50	ADGA	
C/C(=C/C#N)n1nnc2ccccc21	252478596	AQBHQKINCCXKJK-VURMDHGXSA-N	184.202	1.816	50	50	ADGA	
CN(C)C(=S)Cl	2018437	PHWISQNXPLXQRU-UHFFFAOYSA-N	123.608	1.072	50	50	ADGA	in-vitro
Cc1ccccc1NC(=O)NN(C)C	2165193	BDVVQSQQYYHWII-UHFFFAOYSA-N	193.250	1.593	50	50	ADGA	
Cc1ccc(NC(=O)NN)c(C)c1	402039	LUJRKZYLSVSNBE-UHFFFAOYSA-N	179.223	1.299	50	50	ADGA	
O=C/C=C/c1ccc([N+](=O)[O-])cc1	1591841	ALGQVMMYDWQDEC-OWOJBTEDSA-N	177.159	1.807	50	50	ADGA	
CC(C)CN=C=S	1846032	NSDDRJXKROCWRZ-UHFFFAOYSA-N	115.201	1.745	50	50	ADGA	endogenous,in-man
Cn1ccc(N=C=S)n1	2522255	FAHDFYMNSZOLPZ-UHFFFAOYSA-N	139.183	1.154	50	50	ADGA	
CC(=O)OCCCCl	2031626	KPOHQIPNNIMWRL-UHFFFAOYSA-N	136.578	1.178	50	50	ADGA	in-vitro
N#CC(C#N)=Cc1ccc(O)cc1	149333	FNCOVSWSZZVFBQ-UHFFFAOYSA-N	170.171	1.823	50	50	ADGA	in-vitro
CCN(CC)CCCCl	1700297	WVUULNDRFBHTFG-UHFFFAOYSA-N	149.665	1.957	50	50	ADGA	in-vitro
O=C(CCl)n1nnc2ccccc21	242148	JKWHQUFHZUCJDC-UHFFFAOYSA-N	195.609	1.310	50	50	ADGA	
O=C(CCl)CC1CCOCC1	1857781287	FSMJSGLZZDPGQD-UHFFFAOYSA-N	176.643	1.611	50	50	ADGA	
CCOC(=O)c1ccc(N=C=O)cc1	152273	CFEPCPHKICBCJV-UHFFFAOYSA-N	191.186	1.831	50	50	ADGA	in-vitro
COCCOCCBr	2242584	HUXJXNSHCKHFIL-UHFFFAOYSA-N	183.045	1.044	50	50	ADGA	in-vitro
COc1ccc(CCl)nc1	34308439	KSBXDCBRSKRVDC-UHFFFAOYSA-N	157.600	1.829	50	50	ADGA	in-vitro
NN(CC(F)(F)F)C(=O)C1CCC1	757129225	UNSBBCLJGJSFQB-UHFFFAOYSA-N	196.172	1.051	50	50	ADGA	
C[C@H](Cl)C(=O)N[C@H]1[C@H]2CCC[C@H]21	1875367572	PFPHXYNKAJZCDZ-HSNKUXOKSA-N	187.670	1.528	50	50	ADGA	
CC(C)=C(C#N)C#N	2572158	NVBHWAQBDJEGEO-UHFFFAOYSA-N	106.128	1.370	50	50	ADGA	in-vitro
CCN1CCC[C@H]1CCl	71372401	QAUREVYTVNKTJH-ZETCQYMHSA-N	147.649	1.710	50	50	ADGA	
COC(=O)CC(F)(F)CCl	95147692	CNGWGAVQCFAGOT-UHFFFAOYSA-N	172.558	1.424	50	50	ADGA	
[C-]#[N+]Cc1ccccn1	95686580	QDGBDMBHUVUXRL-UHFFFAOYSA-N	118.139	1.501	50	50	ADGA	
O=C1Cc2cc([N+](=O)[O-])ccc2O1	100085382	OFONKIRKKMJQLZ-UHFFFAOYSA-N	179.131	1.056	50	50	ADGA	in-vitro
Cc1c(C(=O)NN)oc2ccccc12	2384396	SNUIRFLZLMGGLO-UHFFFAOYSA-N	190.202	1.345	50	50	ADGA	in-vitro
CC(C)C[C@H](Cl)C(=O)O	2507430	CBQBIPRPIHIKPW-YFKPBYRVSA-N	150.605	1.725	50	50	ADGA	in-vitro
O=C(Cl)COc1ccccc1F	9245894	XSLKRUIYILEVAI-UHFFFAOYSA-N	188.585	1.970	50	50	ADGA	in-vitro
CC(C)c1noc(CCl)n1	12505490	DZQYANBJKKYDKC-UHFFFAOYSA-N	160.604	1.932	50	50	ADGA	in-vitro
O=C1OC(=O)[C@@]2(c3ccccc3)C[C@H]12	196380888	VRVFLPPXIRCEOE-LDYMZIIASA-N	188.182	1.028	50	50	ADGA	
COC(C)(CBr)OC	1847742	SGTITUFGCGGICE-UHFFFAOYSA-N	183.045	1.390	50	50	ADGA	in-vitro
[C-]#[N+]C1CC(F)(F)C1	113655560	KYWJPXYKFWQBID-UHFFFAOYSA-N	117.098	1.703	50	50	ADGA	
CCOC(=O)O[C@H](C)Cl	4521313	YVRGKFXJZCTTRB-SCSAIBSYSA-N	152.577	1.744	50	50	ADGA	in-vitro
O=C(CCl)C1C[C@H]2C[C@@H]2C1	110287160	ANUJRFPRHIVQPH-PHDIDXHHSA-N	158.628	1.840	50	50	ADGA	
C/C=C/C=C(\C#N)C(=O)O	34589373	PFSUIKDYWHQBEX-WJPDYIDTSA-N	137.138	1.097	50	50	ADGA	
N#C/C(=C\c1cccnc1)C(=O)O	2582762	SJDCYAGLGBTHKD-XBXARRHUSA-N	174.159	1.073	50	50	ADGA	in-vitro
O=C(Cl)c1ccc(F)nc1	4208891	IPOCOANFUVSCLZ-UHFFFAOYSA-N	159.547	1.600	50	50	ADGA	in-vitro
N#C/C=C/C=C/C#N	5409892	QLQYLCRMTTXKHS-ZPUQHVIOSA-N	104.112	1.146	50	50	ADGA	
CC(C)(C)[Si](C)(C)O	170155018	FGWRMMTYIZKYMA-UHFFFAOYSA-N	132.279	1.984	50	50	ADGA	in-vitro
C[C@@H](C(=O)Cl)[C@@H](C)C(=O)Cl	101020516	VZURCUDRBDOEMA-QWWZWVQMSA-N	183.034	1.789	50	50	ADGA	
C#Cc1ccc(NC(=O)CCl)cc1	140247710	DRMCPPQLVNCYAC-UHFFFAOYSA-N	193.633	1.845	50	50	ADGA	
CC(C)(C)C(=O)CBr	159460	SAIRZMWXVJEBMO-UHFFFAOYSA-N	179.057	1.997	50	50	ADGA	
CC(C)c1cc(C(=O)NN)cs1	2559447	OYFSBVOPCBAOFA-UHFFFAOYSA-N	184.264	1.475	50	50	ADGA	in-vitro
[C-]#[N+][C@@H](C(=O)OC)C(C)C	95713440	WOTFMTYQJNZRLN-ZCFIWIBFSA-N	141.170	1.103	50	50	ADGA	
CCC(C)(C)OO	95721006	XRXANEMIFVRKLN-UHFFFAOYSA-N	104.149	1.665	50	50	ADGA	
CCOC(=O)[C@H](C)CCl	1690412	KACQSQKESARGKY-RXMQYKEDSA-N	150.605	1.424	50	50	ADGA	
CCOC(=O)[C@@H](C)CCl	2044143	KACQSQKESARGKY-YFKPBYRVSA-N	150.605	1.424	50	50	ADGA	
CCc1nccn1CCCl	19092947	OMKBYTGSVLBARA-UHFFFAOYSA-N	158.632	1.684	50	50	ADGA	in-vitro
N#C/C(=C/c1ccc[nH]1)C(=O)O	1615158	RVTZJVIKNDCLAC-XQRVVYSFSA-N	162.148	1.006	50	50	ADGA	in-vitro
CC(C)(C)N(N)C(=O)C1CCC1	757129625	XUFUZYAFGSYUNU-UHFFFAOYSA-N	170.256	1.287	50	50	ADGA	
CC/C=C/C(=O)Cl	4269657	OTTYFDRFBJPGRW-ONEGZZNKSA-N	118.563	1.718	50	50	ADGA	
O=C1CCC(=O)N1CCCCCl	34924962	KWNGCHRHNPKAAP-UHFFFAOYSA-N	189.642	1.154	50	50	ADGA	
N#CC1=CCC(=O)CC1	164133889	RTJYIRMFYYDFQJ-UHFFFAOYSA-N	121.139	1.189	50	50	ADGA	
CCOCCBr	1586364	MMYKTRPLXXWLBC-UHFFFAOYSA-N	153.019	1.418	50	50	ADGA	
O=CC(C=O)=Cc1cccs1	2532432	DAPOGKYMYCBCBW-UHFFFAOYSA-N	166.201	1.529	50	50	ADGA	
CCO[C@@H]1CN=C2C(C#N)=CC=CN21	66323539	XGQNUMBGERUUOV-SECBINFHSA-N	189.218	1.040	50	50	ADGA	
O=C(CCl)c1ncccc1F	95628565	HJFRCPATDRCJEI-UHFFFAOYSA-N	173.574	1.642	50	50	ADGA	in-vitro
C=CCCCCCCB(O)O	169933840	NWZXPKHHIAAANV-UHFFFAOYSA-N	156.034	1.596	50	50	ADGA	in-vitro
F[C@H]1C[C@@H]1Br	213945397	QGUCACBCRXRFMI-HRFVKAFMSA-N	138.967	1.492	50	50	ADGA	
N#C/C(=C/c1ccc(F)cc1)C(=O)O	3342651	OBZAFMILNGLRAL-YVMONPNESA-N	191.161	1.817	50	50	ADGA	in-vitro
BrC1CCOCC1	30677687	IVBVKTPDEWDNRW-UHFFFAOYSA-N	165.030	1.560	50	50	ADGA	in-vitro
NNC(=O)CCCCCCCl	1772491153	DMFOCNNBSGIWBR-UHFFFAOYSA-N	178.663	1.166	50	50	ADGA	
CC1(CCl)C=CC(=O)C=C1	3121824	HQPHVMSADIFHJJ-UHFFFAOYSA-N	156.612	1.927	50	50	ADGA	
ClCCS[C@@H]1CCOC1	162152251	LYZKPGVVWLRZJF-ZCFIWIBFSA-N	166.673	1.747	50	50	ADGA	
N#CCC(=O)N/N=C/c1ccccc1	143665	INMVSZQSMSATPX-XYOKQWHBSA-N	187.202	1.050	50	50	ADGA	
O=C=NCCCc1ccccc1	2526520	WPABAKMRZCBXTO-UHFFFAOYSA-N	161.204	1.955	50	50	ADGA	
O=C(Cl)[C@@H](F)Cl	16159204	VZJVRCWSIVAASQ-PVQJCKRUSA-N	130.933	1.286	50	50	ADGA	in-vitro
CC(C)(C)[S@@](=O)Cl	100004708	ZLJKQOWJEZSNBE-ZETCQYMHSA-N	140.635	1.687	50	50	ADGA	in-vitro
C=C[Si](C=C)(C=C)OC	196718336	JYTZMGROHNUACI-UHFFFAOYSA-N	140.258	1.754	50	50	ADGA	
CC[C@@H](C)[C@@H](Br)C(=O)O	1592672	GQZXYZIKUQUVKE-RFZPGFLSSA-N	195.056	1.881	50	50	ADGA	
O=C1OC(=O)[C@@H]2C3CCC(CC3)[C@@H]12	95681864	BRHQMPOFCRGJCM-DWYQZRHDSA-N	180.203	1.122	50	50	ADGA	
CCCNC(=O)[C@H](C)Cl	12504914	IKLVINQONMOKIJ-YFKPBYRVSA-N	149.621	1.140	50	50	ADGA	in-vitro
BrC[C@@H]1CCCCN1	71257178	LFOBJMXNLNZPKU-LURJTMIESA-N	178.073	1.523	50	50	ADGA	
CC(C)CC1CC(=O)OC(=O)C1	100051430	XLSGYCWYKZCYCK-UHFFFAOYSA-N	170.208	1.512	50	50	ADGA	
O=C/C(=C/Nc1ccccc1)[N+](=O)[O-]	5572179	KTPZGFSAFLCAAJ-TWGQIWQCSA-N	192.174	1.416	50	50	ADGA	
CC[C@@H](N=C=O)C(C)C	62822143	CDYKGNFMVZZXKX-SSDOTTSWSA-N	127.187	1.757	50	50	ADGA	
COc1cc(F)cc(N=C=O)c1	238352194	NEBOXSJBZFCQLC-UHFFFAOYSA-N	167.139	1.802	50	50	ADGA	
CCOC(=O)CCBr	1583936	FQTIYMRSUOADDK-UHFFFAOYSA-N	181.029	1.335	50	50	ADGA	
CCCOC(=O)CBr	2545346	ISYUCUGTDNJIHV-UHFFFAOYSA-N	181.029	1.335	50	50	ADGA	in-vitro
CC(C)N1C[C@H](C(=O)Cl)CC1=O	33432816	GGNDOYMLHSSLSR-ZCFIWIBFSA-N	189.642	1.009	50	50	ADGA	
BrC1CC2(COC2)C1	95743027	XKOKPSLLDKSYFU-UHFFFAOYSA-N	177.041	1.560	50	50	ADGA	in-vitro
N#Cc1ccc(N=C=O)cc1F	163649432	YGUFPWNXFXCOPZ-UHFFFAOYSA-N	162.123	1.665	50	50	ADGA	
CC(C)CC(=O)N(N)c1ccccn1	757125720	AQPUOVLWFREIQM-UHFFFAOYSA-N	193.250	1.334	50	50	ADGA	
C[C@@H](Cl)C(=O)Nc1nccs1	8391735	DYBGWRKFHOYRSL-SCSAIBSYSA-N	190.655	1.709	50	50	ADGA	in-vitro
O=C(CCl)c1nc2ccccc2[nH]1	19089470	WUDLRXMKBSHPAJ-UHFFFAOYSA-N	194.621	1.984	50	50	ADGA	in-vitro
CC1=C[C@@H]2C(=O)OC(=O)[C@H]2CC1	100005261	MWSKJDNQKGCKPA-BQBZGAKWSA-N	166.176	1.042	50	50	ADGA	in-vitro
ClCCc1cncnc1Cl	238487221	WWQRBWHHBMWGFU-UHFFFAOYSA-N	177.034	1.911	50	50	ADGA	
N#CC(C#N)=CNC(=O)c1ccccc1	406795	LGGPUKOBBJUVSN-UHFFFAOYSA-N	197.197	1.347	50	50	ADGA	
COCCOC(=O)Cl	1845909	NDYYWMXJZWHRLZ-UHFFFAOYSA-N	138.550	1.008	50	50	ADGA	in-vitro
CO[Si](C)(C)c1ccccc1	169744891	REQXNMOSXYEQLM-UHFFFAOYSA-N	166.296	1.745	50	50	ADGA	in-vitro
CC(C)=NNC(=O)OC(C)(C)C	8764158	XCMYPTLLFDFJAE-UHFFFAOYSA-N	172.228	1.907	50	50	ADGA	in-vitro
I[C@@H]1CCOC1	34936274	BKIQORJIKOPRCG-SCSAIBSYSA-N	198.003	1.210	50	50	ADGA	in-vitro
COC(=O)/C(C)=C\CCl	95908291	LTZAWBBRKABPAL-HYXAFXHYSA-N	148.589	1.345	50	50	ADGA	
O=C(CCl)Nc1ccc(O)cc1	335843	MOICCNYVOWJAOK-UHFFFAOYSA-N	185.610	1.570	50	50	ADGA	
ClCCOC1CC1	2599127	UAVNLVWTJMUQOW-UHFFFAOYSA-N	120.579	1.404	50	50	ADGA	in-vitro
CC1(C)C[C@H]1C(=O)CCl	232899762	ASTVNHOUNYKVAF-YFKPBYRVSA-N	146.617	1.840	50	50	ADGA	
O=C1NCCCC[C@H]1CCl	199750947	PSGLQLMBMXDUEM-LURJTMIESA-N	161.632	1.142	50	50	ADGA	
CCC1CCC(CB(O)O)CC1	209772242	QKJJHJYFSDPOQZ-UHFFFAOYSA-N	170.061	1.676	50	50	ADGA	
N#C/C(=C\c1cncs1)C(=O)O	228129759	SOTSJYLMOAUIJQ-ORCRQEGFSA-N	180.188	1.135	50	50	ADGA	
O[C@H](CCl)Cc1ccccc1	2173308	VBZRCYGKCAOPJW-VIFPVBQESA-N	170.639	1.829	50	50	ADGA	in-vitro
BrC[C@H]1CCOC1	34241313	AXQYVOIYCYAVSW-RXMQYKEDSA-N	165.030	1.418	50	50	ADGA	in-vitro
ClCc1ncc2c(n1)CCOC2	536947884	PQWZBVHFVVUFOW-UHFFFAOYSA-N	184.626	1.288	50	50	ADGA	
CC[C@@H](Br)C(=O)OC	2046231	UFQQDNMQADCHGH-SCSAIBSYSA-N	181.029	1.333	50	50	ADGA	in-vitro
O=C=NCc1ccco1	2390452	UIADMYLYGJYUSQ-UHFFFAOYSA-N	123.111	1.115	50	50	ADGA	
O=C1NCCCC[C@@H]1Br	9256648	ZOGNPJHCXKAYAJ-YFKPBYRVSA-N	192.056	1.050	50	50	ADGA	in-vitro
CC1CCN(C[C@@H](O)CCl)CC1	15782039	ANHZGSHIKKCQEL-VIFPVBQESA-N	191.702	1.318	50	50	ADGA	
CC(C)NC(=O)[C@H](C)Br	39239613	KTDMTNHBSFUQAD-YFKPBYRVSA-N	194.072	1.294	50	50	ADGA	
IC[C@@H]1CCO1	49582043	JVPHNTROOBLPKR-BYPYZUCNSA-N	198.003	1.210	50	50	ADGA	in-vitro
ClCc1nc(-c2ccncc2)no1	14988241	TTYRVRZPJAJSGJ-UHFFFAOYSA-N	195.609	1.870	50	50	ADGA	in-vitro
CCCOC(=O)F	165616833	KDZDOTCTYBXDOY-UHFFFAOYSA-N	106.096	1.503	50	50	ADGA	
ClC[C@H]1CCCCN1	5494858	XSASUXNWKPPGBP-ZCFIWIBFSA-N	133.622	1.367	50	50	ADGA	in-vitro
CC(=O)N/N=C(\C)c1ccccc1	4699774	KKTCSMNVHBBNFI-DHZHZOJOSA-N	176.219	1.547	50	50	ADGA	
N#Cc1cc(CBr)ccn1	39117591	XSPKGWUBWIETRI-UHFFFAOYSA-N	197.035	1.848	50	50	ADGA	in-vitro
CCOC[C@@H](CC)N=C=O	98214289	XOKZNGSMSJDMKN-SSDOTTSWSA-N	143.186	1.137	50	50	ADGA	
ClCc1cnccn1	6119123	GFHPSQFCHUIFTO-UHFFFAOYSA-N	128.562	1.215	50	50	ADGA	in-vitro
COC(=O)[C@@H](N=C=S)C(C)(C)C	757189448	SZSAAZAWHLDEMX-ZCFIWIBFSA-N	187.264	1.677	50	50	ADGA	
N#CSc1ccc(N)c(F)c1	3886750	RPLHGFNIWGHYMX-UHFFFAOYSA-N	168.196	1.981	50	50	ADGA	in-vitro
O=C=Nc1ccc(Cl)nc1	4287788	WHENXACISRCOHK-UHFFFAOYSA-N	154.556	1.702	50	50	ADGA	in-vitro
NCCCCBr	1592685	MVZBYZAIKPPGSW-UHFFFAOYSA-N	152.035	1.120	50	50	ADGA	in-vitro
CN(C)NC(=O)/C=C/c1ccccc1	12471768	FDSUJTIQSWYFAH-CMDGGOBGSA-N	190.246	1.293	50	50	ADGA	
Cc1cc(N=C=S)n(C)n1	14988207	DOQKYIFHYNIMDJ-UHFFFAOYSA-N	153.210	1.463	50	50	ADGA	
ClCc1cncn1C1CC1	42384266	YMHTYYRXKRZLHE-UHFFFAOYSA-N	156.616	1.957	50	50	ADGA	
COc1cccc2c1C(=O)OC2=O	100134690	KRKJKLCCCGDNCY-UHFFFAOYSA-N	178.143	1.006	50	50	ADGA	
CSC(SC)=C(C#N)C#N	136989	FICQFRCPSFCFBY-UHFFFAOYSA-N	170.262	1.971	50	50	ADGA	in-vitro
COC(=O)[C@@H](N=C=S)C(C)C	2528095	MFTMQIVHQZBFTC-LURJTMIESA-N	173.237	1.287	50	50	ADGA	in-vitro
Cl[C@H]1C=C[C@H]1Cl	8100984	MNOAQNJDZROAPA-ZXZARUISSA-N	122.982	1.771	50	50	ADGA	
CC(=O)NNc1cccc(Cl)c1	32222531	KEASHJWIKBMFMD-UHFFFAOYSA-N	184.626	1.803	50	50	ADGA	
O=C/C=C/c1ccccc1[N+](=O)[O-]	1646466	VMSMELHEXDVEDE-HWKANZROSA-N	177.159	1.807	50	50	ADGA	in-vitro
NC[C@H](Cl)CCCCl	4072708	KFAUCDBUVPJWSB-RXMQYKEDSA-N	156.056	1.572	50	50	ADGA	in-vitro
CC(=O)N/N=C(/C)c1ccccc1	286521	KKTCSMNVHBBNFI-FLIBITNWSA-N	176.219	1.547	50	50	ADGA	
O=C=NC[C@H]1CCC[C@H](CN=C=O)C1	1850476	XSCLFFBWRKTMTE-UWVGGRQHSA-N	194.234	1.464	50	50	ADGA	
C[C@H](Cl)CC(=O)O	2039076	XEEMVPPCXNTVNP-VKHMYHEASA-N	122.551	1.088	50	50	ADGA	
Cc1ccccc1N=C=O	164876	VAYMIYBJLRRIFR-UHFFFAOYSA-N	133.150	1.962	50	50	ADGA	in-vitro
Cc1ccc(NC(=O)CCl)nc1	5935850	RFGPQTBLGABJQR-UHFFFAOYSA-N	184.626	1.567	50	50	ADGA	in-vitro
CC[C@@H](C)NNC(=O)c1ccncc1	6411764	DHZMQULBYYDRIB-MRVPVSSYSA-N	193.250	1.115	50	50	ADGA	
CCc1nnc(CCl)o1	9646789	IBQLBYSHFYJCJG-UHFFFAOYSA-N	146.577	1.371	50	50	ADGA	in-vitro
C[C@H](Br)C#N	4529475	PYNYHMRMZOGVML-VKHMYHEASA-N	133.976	1.293	50	50	ADGA	in-vitro
CCOC(=N)CCl	17300981	VDNWDRKRMWWQFL-UHFFFAOYSA-N	121.567	1.239	50	50	ADGA	
Cc1ccc2c(c1)C(=O)OC2=O	38141454	ZOXBWJMCXHTKNU-UHFFFAOYSA-N	162.144	1.306	50	50	ADGA	
O=C(CCl)Nc1ccccc1	161137	VONWPEXRCLHKRJ-UHFFFAOYSA-N	169.611	1.864	50	50	ADGA	biogenic
O=C=Nc1cccc([N+](=O)[O-])c1	164794	GFFGYTMCNVMFAJ-UHFFFAOYSA-N	164.120	1.562	50	50	ADGA	
O=C(CCl)Nc1cccc(O)c1	2568449	NJQCKKUVYFWGKC-UHFFFAOYSA-N	185.610	1.570	50	50	ADGA	in-vitro
C=C(C)[C@@H](Br)N(C)C	199486796	LUEGTOVASPUABD-LURJTMIESA-N	178.073	1.845	50	50	ADGA	
O=C(NCCCl)c1ccccc1	1604862	FYQJUYCGPLFWQR-UHFFFAOYSA-N	183.638	1.655	50	50	ADGA	in-vitro
COc1ccccc1/C=N/NC(C)=O	1610348	VQFJUIVYSFBGIF-YRNVUSSQSA-N	192.218	1.165	50	50	ADGA	
O=C(O)CCCBr	1654167	GRHQDJDRGZFIPO-UHFFFAOYSA-N	167.002	1.246	50	50	ADGA	in-vitro
N#C/C=C/C(F)(F)F	12360021	LHWSEFCIRYVTLZ-OWOJBTEDSA-N	121.061	1.628	50	50	ADGA	in-vitro
NCC1(CBr)CC1	140805771	DDFFTJIAWHDWIA-UHFFFAOYSA-N	164.046	1.120	50	50	ADGA	
CC(F)(F)/C(O)=C\C#N	1775954711	BARLHDQQBATJPD-DUXPYHPUSA-N	133.097	1.607	50	50	ADGA	
COc1cc(SC#N)ccc1O	75308	VJFACVKPYJJDGX-UHFFFAOYSA-N	181.216	1.974	50	50	ADGA	in-vitro
CCOC(=O)c1cccc(N=C=O)c1	2560440	UPXGGIRFDZENRD-UHFFFAOYSA-N	191.186	1.831	50	50	ADGA	
N#CCC(=O)NN=C1CCCCCC1	440460	XFHDZVZOOUWCOG-UHFFFAOYSA-N	193.250	1.726	50	50	ADGA	
N#Cc1ccc(NC(=O)CCl)cc1	2761142	YEIVRXRLRGZADN-UHFFFAOYSA-N	194.621	1.736	50	50	ADGA	in-vitro
COC(=O)[C@H](Cl)CCl	2043594	OFHMODDLBXETIK-GSVOUGTGSA-N	156.996	1.006	50	50	ADGA	
Cn1nccc1CBr	61665619	BTLMVZUBDGLVNM-UHFFFAOYSA-N	175.029	1.315	50	50	ADGA	
ClCCO[C@@H]1CCCCO1	2036380	ZVVQFPGYDBUGQB-SSDOTTSWSA-N	164.632	1.768	50	50	ADGA	in-vitro
Cc1ccc(NNC=O)cc1	2168766	DDPJROKUKMXGPW-UHFFFAOYSA-N	150.181	1.068	50	50	ADGA	
BrC1CCNCC1	4692708	FIHYVUSUEHIGOM-UHFFFAOYSA-N	164.046	1.133	50	50	ADGA	in-vitro
CN(C)P(=O)(F)N(C)C	38140840	PGJBQBDNXAZHBP-UHFFFAOYSA-N	154.125	1.187	50	50	ADGA	in-vitro
BrCCN1CCCCO1	91305385	QYPLFXUCNLVTLQ-UHFFFAOYSA-N	194.072	1.409	50	50	ADGA	in-vitro
O=C(O)[C@@H]1[C@H]2C[C@H]3[C@@H]([C@H]2Cl)[C@@H]13	254397315	CUKQVVIKFMEADY-GEGSFZHJSA-N	172.611	1.190	50	50	ADGA	
C[C@@H]1C[C@H]1C(=O)Cl	1766063	KNSMKLZZQPGJRN-QWWZWVQMSA-N	118.563	1.408	50	50	ADGA	in-vitro
COc1ccc(CCl)cn1	34142819	YNCJGPOTUFPVTB-UHFFFAOYSA-N	157.600	1.829	50	50	ADGA	in-vitro
CC[C@H](C)[C@H](N)C(=O)CCl	95495874	HYDQIALFKDMGTP-FSPLSTOPSA-N	163.648	1.168	50	50	ADGA	
CC1(C)CC=C(B(O)O)CC1	169745414	HWFBGGLUEZIDOE-UHFFFAOYSA-N	154.018	1.135	50	50	ADGA	in-vitro
CN1CCCC[C@@H]1CBr	14988339	HCUCPVSXWXKPQD-SSDOTTSWSA-N	192.100	1.866	50	50	ADGA	in-vitro
COc1nnccc1CCl	261506923	CMBZHIHWSAJEOA-UHFFFAOYSA-N	158.588	1.224	50	50	ADGA	
C[C@H](Cl)C(=O)Cl	4262242	JEQDSBVHLKBEIZ-REOHCLBHSA-N	126.970	1.379	50	50	ADGA	
Cc1cc(C)n(C[C@H](Cl)C#N)n1	71325857	ALOSDIDUWYABEX-MRVPVSSYSA-N	183.642	1.631	50	50	ADGA	
Oc1ncnc(CCl)c1F	3130166	DTBULDITISMNHN-UHFFFAOYSA-N	162.551	1.060	50	50	ADGA	
CC(=O)Oc1cccc(C(=O)Cl)c1	14443451	NCOUTKLISVDYKS-UHFFFAOYSA-N	198.605	1.991	50	50	ADGA	
O=C1OC(=O)[C@]23CC=CC[C@@]12CCC3	101045321	WDODBMCCVSCIFF-GHMZBOCLSA-N	192.214	1.577	50	50	ADGA	
C=C(C#N)C1CCOCC1	258995390	LXQCROVTYBCURP-UHFFFAOYSA-N	137.182	1.493	50	50	ADGA	
C[C@@]1(CCl)CN(C2CCC2)C1=O	1535642642	WVWBODOWNJNXHK-SECBINFHSA-N	187.670	1.626	50	50	ADGA	
C[C@H](N=C=O)C1CC1	62822026	CCUKTYMNNZTPJT-YFKPBYRVSA-N	111.144	1.121	50	50	ADGA	in-vitro
CCCOC(=O)N(N)c1ccccn1	757129142	SWJPOGRTBPIZFS-UHFFFAOYSA-N	195.222	1.308	50	50	ADGA	
CC(C)(C)NCCCl	2510038	CQPXIUGPGLKVIW-UHFFFAOYSA-N	135.638	1.613	50	50	ADGA	in-vitro
O=P1(Cl)OCCO1	45331541	SBMUNILHNJLMBF-UHFFFAOYSA-N	142.478	1.380	50	50	ADGA	
CCOC(=O)[C@H](F)Br	4255720	ULNDTPIRBQGESN-VKHMYHEASA-N	184.992	1.240	50	50	ADGA	in-vitro
COC(=O)[C@@H](C)CCCl	40448039	ZDDYJHVTUSUPFC-YFKPBYRVSA-N	150.605	1.424	50	50	ADGA	in-vitro
OB(O)C1=CC[C@H](C(F)(F)F)CC1	169955616	OCRVNCZKQNGCQI-YFKPBYRVSA-N	193.961	1.287	50	50	ADGA	in-vitro
CC(C)OC(=O)N(N)C(C)(C)C	757126516	HHJHWUBMIIOIRK-UHFFFAOYSA-N	174.244	1.506	50	50	ADGA	
COc1cccc(C(=O)CCl)n1	95628527	INURASFKEUGIBK-UHFFFAOYSA-N	185.610	1.512	50	50	ADGA	in-vitro
N#C/C=C1\CCCOC1	216997314	LHFOEMFTZABOKR-XVNBXDOJSA-N	123.155	1.247	50	50	ADGA	
O=C(O)[C@@H]1CC[C@H](Cl)N[C@@H]1Cl	261507346	HPEATWHRNZPORO-WDCZJNDASA-N	198.049	1.200	50	50	ADGA	
COC(=O)[C@@H]1CCC[C@H](N=C=S)C1	757191629	KOWVOVYPXRGVAG-SFYZADRCSA-N	199.275	1.821	50	50	ADGA	
CCCCOC[C@@H](O)CCl	2018497	IZHGMMBZJWHGND-ZETCQYMHSA-N	166.648	1.403	50	50	ADGA	
Cc1cccc([C@H]2CC(=O)OC2=O)c1	101684618	XFPOWWVUDPFHRQ-SECBINFHSA-N	190.198	1.552	50	50	ADGA	
COC(=O)[C@H](Cl)C(=O)C(C)(C)C	161588	NGRPVOKPBYTXLT-RXMQYKEDSA-N	192.642	1.382	50	50	ADGA	in-vitro
Cc1ccc(/C=C(/C#N)C(N)=O)cc1	12366685	GKITYBHTVPXXMR-POHAHGRESA-N	186.214	1.387	50	50	ADGA	
O=C(CCCl)Nc1cccc(O)c1	19093853	PNLKLWHMPQKCEV-UHFFFAOYSA-N	199.637	1.960	50	50	ADGA	in-vitro
C[S+](C)Br	100017773	LSCMQZREHCRXLA-UHFFFAOYSA-N	142.041	1.174	50	50	ADGA	in-vitro
[C-]#[N+]CCCF	213524166	XQZRJSVOIFFJMG-UHFFFAOYSA-N	87.097	1.265	50	50	ADGA	
C[C@H]1CCC/C(=N\NC(N)=O)CC1	43761569	YKJXLFULMSOIRJ-AHHRJZGPSA-N	183.255	1.611	50	50	ADGA	
O=CC=Cc1ccccc1[N+](=O)[O-]	1857790444	VMSMELHEXDVEDE-UHFFFAOYSA-N	177.159	1.807	50	50	ADGA	
CCc1c(C(=O)NN)csc1C	2559441	HVRJAJATAXTZAE-UHFFFAOYSA-N	184.264	1.222	50	50	ADGA	in-vitro
N#CCCBr	3860883	CQZIEDXCLQOOEH-UHFFFAOYSA-N	133.976	1.295	50	50	ADGA	
ClCc1cc[nH]n1	39612546	PZIHQZWEGCWSHF-UHFFFAOYSA-N	116.551	1.149	50	50	ADGA	in-vitro
N#CSc1ccc(N)c([N+](=O)[O-])c1	4014529	QUWHIBBGKKRYFW-UHFFFAOYSA-N	195.203	1.750	50	50	ADGA	in-vitro
N[C@@H]1c2ccccc2C[C@@H]1Cl	4072693	PHUGLTBYXURQLG-DTWKUNHWSA-N	167.639	1.850	50	50	ADGA	
[C-]#[N+]CCc1ccncc1	100000369	LLCQRIRRVWECJJ-UHFFFAOYSA-N	132.166	1.543	50	50	ADGA	in-vitro
O=C(Cl)c1ccc(O)cc1F	199759739	XWHPZJCGEMANDL-UHFFFAOYSA-N	174.558	1.910	50	50	ADGA	
C=CCN1CC[C@@H](CCl)C1	71062169	WJMLKILFMMRXGV-QMMMGPOBSA-N	159.660	1.733	50	50	ADGA	
CCN1CCC[C@@H]1CBr	63772511	BMQQSZWVVDHBIF-SSDOTTSWSA-N	192.100	1.866	50	50	ADGA	
CCOC(=O)[C@@H](Cl)CC	2170190	QTEITWPJVHAOTN-YFKPBYRVSA-N	150.605	1.567	50	50	ADGA	
C/C=C/C=N/NC(=O)c1cccnc1	2761167	VIKRHUFKAWDYHD-IEKDHZODSA-N	189.218	1.373	50	50	ADGA	
C=C(C)C(=O)O[Si](C)(C)C	170155646	PGQNYIRJCLTTOJ-UHFFFAOYSA-N	158.273	1.941	50	50	ADGA	in-vitro
O=C(Cl)OCCCl	2031641	SVDDJQGVOFZBNX-UHFFFAOYSA-N	142.969	1.601	50	50	ADGA	
N#Cc1cccc(NC(=O)CCl)c1	152649	SSCHGFNXYGVLSG-UHFFFAOYSA-N	194.621	1.736	50	50	ADGA	in-vitro
BrCc1cocn1	36533166	QUAHYLYAIBFWNF-UHFFFAOYSA-N	161.986	1.570	50	50	ADGA	in-vitro
Cn1nc(C2CC2)cc1N=C=O	71792208	ABQMFVPOKVDNRF-UHFFFAOYSA-N	163.180	1.265	50	50	ADGA	
CN1CCC(Br)CC1	2569986	RTEVQEDKZPFGNP-UHFFFAOYSA-N	178.073	1.476	50	50	ADGA	in-vitro
CCN(CC)C(=O)N(N)C(C)(C)C	167995635	PRYISVNAGKHHJX-UHFFFAOYSA-N	187.287	1.422	50	50	ADGA	
O=C(Cl)c1ccccc1[N+](=O)[O-]	2034444	BWWHTIHDQBHTHP-UHFFFAOYSA-N	185.566	1.974	50	50	ADGA	
CC(C)[C@@H](C)N=C=O	2548071	UCSWKSXDJYECKQ-ZCFIWIBFSA-N	113.160	1.367	50	50	ADGA	in-vitro
Cc1cc(C)n(C[C@@H](Cl)C#N)n1	71325858	ALOSDIDUWYABEX-QMMMGPOBSA-N	183.642	1.631	50	50	ADGA	
CC(C)(C)OC(=O)N(N)CCF	1535642534	MVBIBGHJEVVIAO-UHFFFAOYSA-N	178.207	1.067	50	50	ADGA	
Fc1ccc(CCl)cn1	39050614	QRXZNFSVRLDKPE-UHFFFAOYSA-N	145.564	1.960	50	50	ADGA	in-vitro
O=C(CCl)N1CCc2ccccc21	122309	ARHQTTKUMFDVJJ-UHFFFAOYSA-N	195.649	1.815	50	50	ADGA	in-vitro
ClC(Cl)Cl	8214524	HEDRZPFGACZZDS-UHFFFAOYSA-N	119.378	1.986	50	50	ADGA	endogenous,in-man
O=C1OC(=O)c2cc(F)c(F)cc21	51951620	UATBWQQFLABWKR-UHFFFAOYSA-N	184.097	1.275	50	50	ADGA	in-vitro
CCOP(=O)(N=C=O)OCC	2149611	BSCBJDQIQBYMBT-UHFFFAOYSA-N	179.112	1.503	50	50	ADGA	
ClCCCCC1OCCO1	2584436	GFTDGDAKGDUYGO-UHFFFAOYSA-N	164.632	1.768	50	50	ADGA	
O=C(Cl)Cl	59372684	YGYAWVDWMABLBF-UHFFFAOYSA-N	98.916	1.584	50	50	ADGA	in-vitro
C[C@@H]1CCCC2=C1C(=O)OC2=O	113402886	WPVDAEVIRRJGHN-RXMQYKEDSA-N	166.176	1.186	50	50	ADGA	
CC(C)CCOC(=O)CCl	1672993	UZQBACINTKFBSX-UHFFFAOYSA-N	164.632	1.815	50	50	ADGA	in-vitro
Cc1cc(NC(=O)CCl)no1	2944776	DXJICGSIRAJIDN-UHFFFAOYSA-N	174.587	1.160	50	50	ADGA	in-vitro
C[C@H](Cl)C(=O)NC(C)(C)C	8324085	CLONYWVXLVFSMM-YFKPBYRVSA-N	163.648	1.528	50	50	ADGA	in-vitro
NC(=O)N/N=C1/CCCC=C[C@H]2C[C@@H]12	71785384	KCHMUZONZQFRDJ-LCIAVGHFSA-N	193.250	1.387	50	50	ADGA	
CC(=O)[C@H](C)Cl	2038107	OIMRLHCSLQUXLL-VKHMYHEASA-N	106.552	1.203	50	50	ADGA	
Cc1ccc(NC(=O)NN(C)C)cc1	2171017	SRSHORSCGVISMG-UHFFFAOYSA-N	193.250	1.593	50	50	ADGA	
CC[C@@H](N=C=S)C(=O)OC	4268886	JQEICALGZPXFNA-RXMQYKEDSA-N	159.210	1.041	50	50	ADGA	in-vitro
CCS(=O)(=O)[C@@H](C)Cl	45069245	PPLPUQSDHSUTOX-BYPYZUCNSA-N	156.634	1.006	50	50	ADGA	
CCOC(=O)COCCCCl	118543522	WWUOQCGCASJPHJ-UHFFFAOYSA-N	180.631	1.195	50	50	ADGA	
N#C/C(=C\c1cccs1)C(N)=O	143907	BTCIBXVDLXOYIT-GQCTYLIASA-N	178.216	1.140	50	50	ADGA	
CCOC(=O)[C@@H](F)Br	2584260	ULNDTPIRBQGESN-GSVOUGTGSA-N	184.992	1.240	50	50	ADGA	in-vitro
COc1ccc([C@H](O)C#N)cc1OC	59341678	SFIAWXDEIAXFOS-MRVPVSSYSA-N	193.202	1.261	50	50	ADGA	
CCOC(=O)[C@H](Br)CC	2042960	XIMFCGSNSKXPBO-RXMQYKEDSA-N	195.056	1.723	50	50	ADGA	
C[C@H]1C=C(C=O)CCC1	4828049	VHWMVBZKOFEBJW-SSDOTTSWSA-N	124.183	1.932	50	50	ADGA	
O=C1OCCC[C@H]1Br	34622100	OFGZDTPHFDBLGJ-SCSAIBSYSA-N	179.013	1.087	50	50	ADGA	in-vitro
NC(=O)c1ccc(CCCl)cc1	59570561	TXUXYMFEDSBICD-UHFFFAOYSA-N	183.638	1.567	50	50	ADGA	
O=C(CCl)N[C@@H]1C[C@H]2CC[C@H]1C2	100995085	ANWMKVWXYLYWNJ-BIIVOSGPSA-N	187.670	1.530	50	50	ADGA	in-vitro
CCC[C@H]1CC=C(B(O)O)CC1	169934342	NDHAAOSCMLXKIR-QMMMGPOBSA-N	168.045	1.525	50	50	ADGA	in-vitro
Cc1n[nH]c(C)c1CCCl	495184	CLKLSRDKPNOWAM-UHFFFAOYSA-N	158.632	1.808	50	50	ADGA	in-vitro
N#CSCCOCCSC#N	1591769	LWQHJELPBKVFOH-UHFFFAOYSA-N	188.277	1.432	50	50	ADGA	
C[C@@H]1CC[C@H](O)[C@H](C(=O)CCl)C1	4764998	QFRJYOQSODJUAT-PRJMDXOYSA-N	190.670	1.591	50	50	ADGA	
O=C(CCl)N[C@H]1C[C@H]2CC[C@H]1C2	100009613	ANWMKVWXYLYWNJ-FXQIFTODSA-N	187.670	1.530	50	50	ADGA	in-vitro
CCOC(=O)c1ccn(CCl)n1	2569107	SNNAODJSPFJDQU-UHFFFAOYSA-N	188.614	1.256	50	50	ADGA	
Cn1ncc(Cl)c1C(=O)Cl	6319573	ZJUBRBFBPOSJDA-UHFFFAOYSA-N	179.006	1.453	50	50	ADGA	in-vitro
O=C1OC(=O)c2cc(Cl)ccc21	59658693	BTTRMCQEPDPCPA-UHFFFAOYSA-N	182.562	1.651	50	50	ADGA	in-vitro
OB(O)c1cccc(-c2ccccc2)c1	169744992	GOXICVKOZJFRMB-UHFFFAOYSA-N	198.030	1.033	50	50	ADGA	in-vivo
OCc1ccc(CCCl)cc1	115975618	ZHFUXJOYEQQEIJ-UHFFFAOYSA-N	170.639	1.960	50	50	ADGA	
C=C(B(O)O)C1CCCCC1	169746390	SPCSBKCAYWOACG-UHFFFAOYSA-N	154.018	1.135	50	50	ADGA	
O=C(Cl)CSc1ncccn1	263623998	MMKVXQISWICZPA-UHFFFAOYSA-N	188.639	1.334	50	50	ADGA	
Cc1ccc([C@@H]2C[C@H]2C(=O)NN)cc1	374049	FIPFFUWDRAOWFF-VHSXEESVSA-N	190.246	1.088	50	50	ADGA	in-vitro
ClCc1ccnc(Cl)n1	66322918	HNHVCSCFJSKSQK-UHFFFAOYSA-N	163.007	1.869	50	50	ADGA	in-vitro
ClC1CCC1	2004406	STJYMUBZVMSMBP-UHFFFAOYSA-N	90.553	1.778	50	50	ADGA	in-vitro
Cc1cc2[nH]c(CCl)cc(=O)n2n1	100153190	SESBWHVKXUXDLM-UHFFFAOYSA-N	197.625	1.070	50	50	ADGA	
O=P(O)(F)F	238850888	DGTVXEHQMSJRPE-UHFFFAOYSA-N	101.976	1.026	50	50	ADGA	in-vitro
Cc1cccc(N(N)C(=O)C(C)C)c1	757127639	MDVWAVFFIOZJCY-UHFFFAOYSA-N	192.262	1.858	50	50	ADGA	
O=C=N[C@H](CC(=O)O)C1CCCCC1	757187130	IMQXIAMKZAJHLB-SECBINFHSA-N	197.234	1.746	50	50	ADGA	
Cc1c(C=O)cnn1CCCl	19088518	QPXDCNHFMCCQOT-UHFFFAOYSA-N	172.615	1.243	50	50	ADGA	in-vitro
CCOC(=O)c1cccc(CCl)n1	34610424	UBRNJYSCVHFYDB-UHFFFAOYSA-N	199.637	1.997	50	50	ADGA	
O=C1C[C@@H](c2cccc(F)c2)C(=O)O1	101477439	WRJNLPHBFOFPTF-QMMMGPOBSA-N	194.161	1.383	50	50	ADGA	in-vitro
F[C@H]1C[C@H]1Br	213945287	QGUCACBCRXRFMI-GBXIJSLDSA-N	138.967	1.492	50	50	ADGA	
C=C(C)CN=C=S	1669338	SFCQVEDGNZVACI-UHFFFAOYSA-N	113.185	1.665	50	50	ADGA	
CC[C@@H](C)C(=O)Cl	2584245	XRPVXVRWIDOORM-SCSAIBSYSA-N	120.579	1.798	50	50	ADGA	in-vitro
C[C@@H]1C=C(C=O)CCC1	4828050	VHWMVBZKOFEBJW-ZETCQYMHSA-N	124.183	1.932	50	50	ADGA	
COC(=O)CCCBr	4284503	QAWFLJGZSZIZHO-UHFFFAOYSA-N	181.029	1.335	50	50	ADGA	
CC(C)(C)OO	8585869	CIHOLLKRGTVIJN-UHFFFAOYSA-N	90.122	1.275	50	50	ADGA	in-vitro
ClCc1ncccn1	11887620	MSFVEEFXECBJPG-UHFFFAOYSA-N	128.562	1.215	50	50	ADGA	in-vitro
ClCc1nnc2ccccc2n1	252572214	YYXVIHJTRIXNQO-UHFFFAOYSA-N	179.610	1.764	50	50	ADGA	in-vitro
CCCC(=O)NNc1ccccc1	3845669	LABMCLJKOMAZCZ-UHFFFAOYSA-N	178.235	1.930	50	50	ADGA	
CCCCCS(=O)(=O)CCCl	4343285	MCLZQUCKEGCPPU-UHFFFAOYSA-N	198.715	1.830	50	50	ADGA	
OB(O)CCCc1ccccc1Cl	170000904	CMFSQUIFBHNPDW-UHFFFAOYSA-N	198.458	1.745	50	50	ADGA	
BrC[C@@H]1CCCO1	158845	VOHILFSOWRNVJJ-YFKPBYRVSA-N	165.030	1.560	50	50	ADGA	
N#CCCCCl	1586659	ZFCFBWSVQWGOJJ-UHFFFAOYSA-N	103.552	1.529	50	50	ADGA	in-vitro
COC(=O)/C(C#N)=C\c1ccc[nH]1	4831045	WYRPCJJCKOHWCM-ALCCZGGFSA-N	176.175	1.095	50	50	ADGA	
ClCc1ccc(Cl)nn1	78749726	XWFUSBPVIYJBML-UHFFFAOYSA-N	163.007	1.869	50	50	ADGA	in-vitro
Cn1nccc1CCl	12396510	DMALVWVARIVUJD-UHFFFAOYSA-N	130.578	1.159	50	50	ADGA	in-vitro
CC(C)(C)OC(=O)N(N)C1CC1	95912914	CHUUBHKRQMMNAB-UHFFFAOYSA-N	172.228	1.260	50	50	ADGA	in-vitro
CCN1C[C@@](C)(CCl)C1=O	1535539076	IXPFQUVKMHIBKF-SSDOTTSWSA-N	161.632	1.094	50	50	ADGA	
CC(=O)N[C@@H]1C[C@H](Cl)CC[C@@H]1C	216261476	FTYFBHONYSQGBD-NBEYISGCSA-N	189.686	1.919	50	50	ADGA	
CCN1C[C@](C)(CCl)C1=O	1535539080	IXPFQUVKMHIBKF-ZETCQYMHSA-N	161.632	1.094	50	50	ADGA	
Cn1cnc2cc(C(=O)Cl)ccc21	12370161	KMTJJBWMZQPBML-UHFFFAOYSA-N	194.621	1.952	50	50	ADGA	in-vitro
CCC[C@H](C)N=C=O	62821997	HOSRHDUJWMTWRD-LURJTMIESA-N	113.160	1.511	50	50	ADGA	in-vitro
CC(C)(C#N)CCl	71773953	PXZDLYNPORAVMO-UHFFFAOYSA-N	117.579	1.775	50	50	ADGA	in-vitro
O=C=Nc1c(F)cccc1F	152291	YXHDLKWTPVMIOH-UHFFFAOYSA-N	155.103	1.932	50	50	ADGA	in-vitro
NNC(=O)Nc1ccc(Cl)cc1	2528216	OXFKGEPYTJGZOZ-UHFFFAOYSA-N	185.614	1.335	50	50	ADGA	in-vitro
Cl[C@@H]1CN2CCC1CC2	4501400	NOLVABYTFMDREN-SSDOTTSWSA-N	145.633	1.319	50	50	ADGA	
Br[C@H]1CCCNC1	5848473	KXKQNQADWLIDLS-YFKPBYRVSA-N	164.046	1.133	50	50	ADGA	
O=C(OCCCl)C(F)(F)F	16082642	DFOBKOUBDVFRMC-UHFFFAOYSA-N	176.521	1.331	50	50	ADGA	in-vitro
CC(C)C(=O)CCl	39233795	GGTWUPLPAPTFAR-UHFFFAOYSA-N	120.579	1.450	50	50	ADGA	in-vitro
CN1C(=O)[C@@H](N=C=O)c2ccccc21	64038136	UDMAMIFQOVMUIV-VIFPVBQESA-N	188.186	1.040	50	50	ADGA	
[C-]#[N+]CCN1CCCCC1	95698018	CGOLDFXRZLCRLQ-UHFFFAOYSA-N	138.214	1.392	50	50	ADGA	
Fc1cnc(CCl)nc1	95707195	JTZQALAWTLCKRX-UHFFFAOYSA-N	146.552	1.355	50	50	ADGA	
CCC[C@H](N=C=O)C(=O)OC(C)(C)C	757187220	JAZKHNZITAZWJY-QMMMGPOBSA-N	199.250	1.833	50	50	ADGA	
CC[C@@H](SC#N)C(=O)OC	410025	ILIUTAHXTGCGNP-RXMQYKEDSA-N	159.210	1.152	50	50	ADGA	
O=Cc1ccc(CCl)o1	1995255	KAZRCBVXUOCTIO-UHFFFAOYSA-N	144.557	1.831	50	50	ADGA	in-vitro
O=C=NCCc1ccccc1	2384722	HACRKYQRZABURO-UHFFFAOYSA-N	147.177	1.565	50	50	ADGA	in-vitro
CCOC(=O)c1cc(CCl)no1	79064676	HGMAUHFCWCICEY-UHFFFAOYSA-N	189.598	1.590	50	50	ADGA	
COC(=O)c1ccccc1C(=O)Cl	34936282	GNBWUEAMCSHHMO-UHFFFAOYSA-N	198.605	1.852	50	50	ADGA	
O=C1CCCC[C@@H]1Cl	3860268	CCHNWURRBFGQCD-YFKPBYRVSA-N	132.590	1.737	50	50	ADGA	
C/C(=N/NC(N)=O)c1ccc(C)cc1	17301103	UORDOKZAZGHLGC-WQLSENKSSA-N	191.234	1.387	50	50	ADGA	
COC(=O)CCCCCCl	5700835	RZYHYFOTLPEKJO-UHFFFAOYSA-N	164.632	1.959	50	50	ADGA	
CCCCC[C@H](O)/C=C/C=O	12496340	JVJFIQYAHPMBBX-IWGCBNPKSA-N	156.225	1.683	50	50	ADGA	endogenous,in-man
CC1=C(C#N)[C@@H]2[C@H](/C1=N/O)C2(C)C	100497399	YJXZYKIERAACAC-JNUJICMOSA-N	176.219	1.942	50	50	ADGA	biogenic
C/C=C/C[C@@H]1CC(=O)OC1=O	100521826	YCYZOWYCOUNUTM-YRFDSLTASA-N	154.165	1.042	50	50	ADGA	in-vitro
CC(C)(C)C(=O)OCCl	2242620	GGRHYQCXXYLUTL-UHFFFAOYSA-N	150.605	1.772	50	50	ADGA	
CC[C@@H](C)[C@H](Cl)C(=O)O	2539666	QMYSXXQDOZTXAE-UHNVWZDZSA-N	150.605	1.725	50	50	ADGA	
SCCCBr	5113769	PLMNEJBJFZHNGF-UHFFFAOYSA-N	155.060	1.701	50	50	ADGA	in-vitro
CCCCCCCCC(=O)NN	1668567	HMYRUXBSDBAVNN-UHFFFAOYSA-N	172.272	1.727	50	50	ADGA	in-vitro
O=C(CCl)c1cccnc1	1713556	RVOFYCMAWQUUEI-UHFFFAOYSA-N	155.584	1.503	50	50	ADGA	in-vivo
O=c1[nH]c(CCl)nc2ccccc12	17744160	KSLWZHWJFFDMMK-UHFFFAOYSA-N	194.621	1.662	50	50	ADGA	in-vitro
C=C(C)C(=O)OCCCl	1561514	GPOGMJLHWQHEGF-UHFFFAOYSA-N	148.589	1.345	50	50	ADGA	
NC(=O)c1ccccc1OCCCl	5770788	WPLHSDOLOPJHHX-UHFFFAOYSA-N	199.637	1.403	50	50	ADGA	
CC(C)OC(=O)Cl	2041092	IVRIRQXJSNCSPQ-UHFFFAOYSA-N	122.551	1.770	50	50	ADGA	in-vitro
O=C1NCCCC[C@H]1Br	9256647	ZOGNPJHCXKAYAJ-RXMQYKEDSA-N	192.056	1.050	50	50	ADGA	in-vitro
O=C(Cl)c1cccc([N+](=O)[O-])c1	1680882	NXTNASSYJUXJDV-UHFFFAOYSA-N	185.566	1.974	50	50	ADGA	
COC[C@@H](C)N=C=S	3276934	DJMXQOUSROJLDL-RXMQYKEDSA-N	131.200	1.124	50	50	ADGA	in-vitro
ClCn1cnc(Cl)n1	39088515	ZXBGAEIUGATDGQ-UHFFFAOYSA-N	151.984	1.128	50	50	ADGA	in-vitro
CCCNC(=O)[C@@H](C)Br	41689595	INFYMYBEOVYDMQ-RXMQYKEDSA-N	194.072	1.296	50	50	ADGA	
Cc1ccc(N(N)C(=O)N(C)C)cc1	757127043	JRKAAYUDGVSNMI-UHFFFAOYSA-N	193.250	1.357	50	50	ADGA	
C[S@](=O)/C=C/CCN=C=S	29466073	QKGJFQMGPDVOQE-RXNUUUNCSA-N	175.278	1.372	50	50	ADGA	endogenous,in-man
CC(C)(C)OC(=O)CCN=C=S	2387363	HEWUEFIMRQQSSL-UHFFFAOYSA-N	187.264	1.821	50	50	ADGA	in-vitro
Cc1cc(C(=O)Cl)nn1C	2513556	BADBQYAILRGCBB-UHFFFAOYSA-N	158.588	1.108	50	50	ADGA	in-vitro
Cc1ccc([C@H]2CC(=O)OC2=O)cc1	101477435	WDDSEOFVRDWKOW-SECBINFHSA-N	190.198	1.552	50	50	ADGA	
C=CO[Si](C)(C)C	169743192	HFTNNOZFRQLFQB-UHFFFAOYSA-N	116.236	1.981	50	50	ADGA	in-vitro
CCCN(C)c1cc(N=C=O)ccn1	536950347	JQOKBZKFWRNJTN-UHFFFAOYSA-N	191.234	1.895	50	50	ADGA	
O=C=NCCc1cccs1	2169322	KAJZMNLREUEZSH-UHFFFAOYSA-N	153.206	1.626	50	50	ADGA	in-vitro
O=C/C(=C\O)c1ccccc1	5942241	UPAOZWQVAHWEST-RMKNXTFCSA-N	148.161	1.784	50	50	ADGA	
CC(C)C(=O)OCCl	22114223	ILUWVORABZTBIU-UHFFFAOYSA-N	136.578	1.382	50	50	ADGA	in-vitro
CCN(CC)C(=O)[C@H](C)Cl	2003244	WORKHWHULFDZDE-LURJTMIESA-N	163.648	1.482	50	50	ADGA	
CC(C)OC(=O)OCCl	21299034	JHYNXXBAHWPABC-UHFFFAOYSA-N	152.577	1.744	50	50	ADGA	in-vitro
Cc1ocnc1C(=O)CCl	1535542720	PSVVCDJAXJDRJF-UHFFFAOYSA-N	159.572	1.405	50	50	ADGA	
CCn1cc(CCl)cn1	50530779	UEZPDVYHWFFVHA-UHFFFAOYSA-N	144.605	1.642	50	50	ADGA	in-vitro
CC(=O)/C(C#N)=C1/C=CC=CN1	197136172	PVEZQEDWRFBKRY-HJWRWDBZSA-N	160.176	1.026	50	50	ADGA	
CC(C)[C@H](Cl)C(=O)O	1757835	DDTJFSPKEIAZAM-BYPYZUCNSA-N	136.578	1.334	50	50	ADGA	in-vitro
BrCc1ccncn1	32302789	OKLBYPMDIRXALH-UHFFFAOYSA-N	173.013	1.372	50	50	ADGA	in-vitro
Cc1cc(N)c(CCl)cn1	34781648	SCRIAYSQJQGNFM-UHFFFAOYSA-N	156.616	1.711	50	50	ADGA	
S=C=NCCCN=C=S	95697003	HSFDFWROECINQQ-UHFFFAOYSA-N	158.251	1.582	50	50	ADGA	in-vitro
C[C@@H](CCCN=C=O)CN=C=O	2545385	AHBNSOZREBSAMG-QMMMGPOBSA-N	168.196	1.074	50	50	ADGA	
N#CC=C1CCC1	40448245	BRZXIZFUVMXDAQ-UHFFFAOYSA-N	93.129	1.620	50	50	ADGA	in-vitro
O=C(CCl)Nc1ccccc1CO	37008866	ZAEGYMSJKPJYAV-UHFFFAOYSA-N	199.637	1.356	50	50	ADGA	in-vitro
O=C1C[C@H](c2cccc(F)c2)C(=O)O1	101477441	WRJNLPHBFOFPTF-MRVPVSSYSA-N	194.161	1.383	50	50	ADGA	in-vitro
N#CC1=C(O)CCC1	102144242	FMGIHTZTXKDEPP-UHFFFAOYSA-N	109.128	1.506	50	50	ADGA	in-vitro
C[C@H](C#N)OCCBr	217037214	QKPPRWKYEFVPGV-RXMQYKEDSA-N	178.029	1.310	50	50	ADGA	in-vitro
CCCN(CCC)C(=O)CCl	1591772	TZHVRXDVDQMBQV-UHFFFAOYSA-N	177.675	1.874	50	50	ADGA	in-vitro
Cc1cc(CCl)nn1C	5177588	BXDLNPSUWNWPNY-UHFFFAOYSA-N	144.605	1.467	50	50	ADGA	in-vitro
C[Si](C)(O)C1=CCCCO1	169744952	ZMDNGTLKIVNNCF-UHFFFAOYSA-N	158.273	1.417	50	50	ADGA	in-vitro
C#CCCCBr	2578942	KEKBNXAJNJSILY-UHFFFAOYSA-N	147.015	1.795	50	50	ADGA	in-vitro
O=C1OC(=O)c2cc(F)ccc21	8100993	XVMKZAAFVWXIII-UHFFFAOYSA-N	166.107	1.136	50	50	ADGA	
O=C1OC(=O)[C@@]23CC=CC[C@]12CCC3	101045323	WDODBMCCVSCIFF-QWRGUYRKSA-N	192.214	1.577	50	50	ADGA	
C=C(Br)C=O	2018968	MDSPECLCFVWIGQ-UHFFFAOYSA-N	134.960	1.094	50	50	ADGA	in-vitro
O=C(CCCl)Nc1ccccc1O	5679681	FGYHFZULPYDCID-UHFFFAOYSA-N	199.637	1.960	50	50	ADGA	
CC(C)NC(=O)[C@@H](C)Br	39239612	KTDMTNHBSFUQAD-RXMQYKEDSA-N	194.072	1.294	50	50	ADGA	
O=C1OC(=O)[C@@H]2[C@H]3C=C[C@@H](CCC3)[C@@H]12	100993701	FGVZZSVCYPXXAC-FNCVBFRFSA-N	192.214	1.288	50	50	ADGA	
O=S1(=O)[C@H]2CC[C@@H](Cl)[C@H]1CC2	101042853	PMVKRBVCQBJWPT-RRKCRQDMSA-N	194.683	1.333	50	50	ADGA	
[C-]#[N+]C1CCOCC1	106165808	NEOIPTGICFBMEE-UHFFFAOYSA-N	111.144	1.085	50	50	ADGA	
CC(C)(C)[Si](C)(C)OCCN	195787811	XDXFUMZONWWODJ-UHFFFAOYSA-N	175.348	1.967	50	50	ADGA	in-vitro
CN1CC[C@H](Br)C1	34134209	ZHUYTHOKJZSZQJ-YFKPBYRVSA-N	164.046	1.085	50	50	ADGA	in-vitro
O=Cc1cc(CCl)no1	1775955971	DHTGQIFIDAOKEA-UHFFFAOYSA-N	145.545	1.226	50	50	ADGA	
I[C@H]1CCOC1	34936275	BKIQORJIKOPRCG-BYPYZUCNSA-N	198.003	1.210	50	50	ADGA	in-vitro
NC(=O)N/N=C1\C=C[C@H]2CC[C@@H]2CC1	71785521	BPFOWTVURPXRPS-JNUJICMOSA-N	193.250	1.387	50	50	ADGA	
CC[C@](O)(C#N)C(F)(F)F	95676908	MFDZRGPBIWWYFA-BYPYZUCNSA-N	153.103	1.213	50	50	ADGA	in-vitro
O=C1C[C@H](c2ccc(F)cc2)C(=O)O1	100564426	WARUQKOWYKHXOY-MRVPVSSYSA-N	194.161	1.383	50	50	ADGA	in-vitro
C[C@H]1CCNC(=O)[C@H](Cl)C1	1857796741	VUDCLPWWBGOPPP-NTSWFWBYSA-N	161.632	1.140	50	50	ADGA	
CCC(=O)O[Si](C)(C)C	195781235	QVSRWXFOZLIWJS-UHFFFAOYSA-N	146.262	1.775	50	50	ADGA	
CC(C)OC(=O)N(N)c1ccccn1	757127516	KWPKVDMSTAQLJI-UHFFFAOYSA-N	195.222	1.307	50	50	ADGA	
NNC(=O)Nc1cccc(Cl)c1	2168473	VIBQRVHXAMGUDU-UHFFFAOYSA-N	185.614	1.335	50	50	ADGA	in-vitro
ClCn1nnc2ccccc21	2559001	VSEROABGEVRIRY-UHFFFAOYSA-N	167.599	1.628	50	50	ADGA	in-vitro
O=C(O)c1ccccc1C(=O)OO	44361745	GLVYLTSKTCWWJR-UHFFFAOYSA-N	182.131	1.015	50	50	ADGA	
C#CCCI	82880126	SGLSTFIXVDSVNV-UHFFFAOYSA-N	179.988	1.445	50	50	ADGA	in-vitro
O=C1CC[C@@H](c2ccccc2)C(=O)O1	95736240	NVPRNSAYSSEIGR-VIFPVBQESA-N	190.198	1.634	50	50	ADGA	in-vitro
C[C@H](Cl)C#N	2140886	JNAYPRPPXRWGQO-VKHMYHEASA-N	89.525	1.137	50	50	ADGA	in-vitro
CCOc1ccccc1CN=C=O	6845692	OSZCTNHVFQDBBY-UHFFFAOYSA-N	177.203	1.921	50	50	ADGA	
COc1ccc(NC(=O)CCl)cc1	166524	RLUUKMWWYRMCPY-UHFFFAOYSA-N	199.637	1.873	50	50	ADGA	in-vitro
CC(C)(CCl)[n+]1ccccc1	5380163	UILASTLTHJKDAE-UHFFFAOYSA-N	170.663	1.948	50	50	ADGA	
N#C[C@H](O)c1ccc(Cl)cc1	8383158	LSDSHEPNJSMUTI-QMMMGPOBSA-N	167.595	1.897	50	50	ADGA	in-vitro
CCCCCCCCB(O)O	169746989	GKFRVXOKPXCXAK-UHFFFAOYSA-N	158.050	1.820	50	50	ADGA	in-vitro
O=C1NCCCC[C@@H]1CCl	199750962	PSGLQLMBMXDUEM-ZCFIWIBFSA-N	161.632	1.142	50	50	ADGA	
OCCCCCCCl	1666983	JNTPTNNCGDAGEJ-UHFFFAOYSA-N	136.622	1.778	50	50	ADGA	
O=C(NCCCl)OCCCl	1737466	XIQADOQASLVHKK-UHFFFAOYSA-N	186.038	1.190	50	50	ADGA	
C=C(CBr)C(=O)O	2242760	NOOYFQLPKUQDNE-UHFFFAOYSA-N	164.986	1.022	50	50	ADGA	in-vitro
COc1ccc(CN=C=O)cc1	2568126	QRBHVARIMDDOOV-UHFFFAOYSA-N	163.176	1.531	50	50	ADGA	in-vitro
COC(/C=C\N(C)C)=C(C#N)C#N	33377172	YEUYKZLMAGACBX-PLNGDYQASA-N	177.207	1.009	50	50	ADGA	
O=C(Cl)Cc1ccc2c(c1)OCO2	2574157	HGSZGCXMAJSUSC-UHFFFAOYSA-N	198.605	1.723	50	50	ADGA	in-vitro
O=C(CCl)NC(=O)c1ccccc1	3316212	ZDAYXLBYGPADRK-UHFFFAOYSA-N	197.621	1.182	50	50	ADGA	in-vitro
COC(=O)CSCCCCl	96191868	ODDBQVMKNNAGNL-UHFFFAOYSA-N	182.672	1.522	50	50	ADGA	in-vitro
CC[N+](CC)=S(F)F	101208784	LUFUTHHVVSVVSK-UHFFFAOYSA-N	142.194	1.610	50	50	ADGA	in-vitro
C[C@@H](Cl)C(=O)N[C@H]1[C@H]2CCC[C@H]21	1875367574	PFPHXYNKAJZCDZ-OOJXKGFFSA-N	187.670	1.528	50	50	ADGA	
O=C(CBr)C1CC1	38478295	WCCCDMWRBVVYCQ-UHFFFAOYSA-N	163.014	1.360	50	50	ADGA	
COc1ccccc1/C=C/C=O	1704608	KKVZAVRSVHUSPL-GQCTYLIASA-N	162.188	1.907	50	50	ADGA	endogenous,in-man
CCCCN=C=O	2041061	HNHVTXYLRVGMHD-UHFFFAOYSA-N	99.133	1.122	50	50	ADGA	in-vitro
Cc1cc(N=C=O)ccc1N=C=O	2384726	DKBHJZFJCDOGOY-UHFFFAOYSA-N	174.159	1.930	50	50	ADGA	
CO[Si](C)(C)[Si](C)(C)OC	169744947	CWGBHCIGKSXFED-UHFFFAOYSA-N	178.380	1.768	50	50	ADGA	
Oc1cccnc1CBr	300814	UBGCCLCUBAMUMA-UHFFFAOYSA-N	188.024	1.682	50	50	ADGA	
C#C[C@@H](C)Cl	2016340	PZFBULOUMNPBFA-SCSAIBSYSA-N	88.537	1.247	50	50	ADGA	in-vitro
CC(C)=CC(=O)Cl	2140825	BDUBTLFQHNYXPC-UHFFFAOYSA-N	118.563	1.718	50	50	ADGA	in-vitro
CN1CCC[C@@H](C(=O)Cl)C1	39056182	ZKIJYOZMNSWYMI-ZCFIWIBFSA-N	161.632	1.094	50	50	ADGA	
C/C=C/C#N	1645020	NKKMVIVFRUYPLQ-NSCUHMNNSA-N	67.091	1.086	50	50	ADGA	in-vitro
N#CC=C1CSC1	95627021	YGQIAWYMABKWPN-UHFFFAOYSA-N	111.169	1.183	50	50	ADGA	
CC[C@@H](C)N=C=O	2387312	DUUSMHZSZWMNCB-RXMQYKEDSA-N	99.133	1.121	50	50	ADGA	in-vitro
N#CC1=CCCCO1	26897037	DPQCEBXGFGVSAB-UHFFFAOYSA-N	109.128	1.204	50	50	ADGA	in-vitro
Cc1nc(C)n(CCCl)n1	41062700	IAKQVGYQPUHODV-UHFFFAOYSA-N	159.620	1.134	50	50	ADGA	in-vitro
CCCN(N)C(=O)c1ccccc1	143988838	VRHDIGNZTMWDOP-UHFFFAOYSA-N	178.235	1.413	50	50	ADGA	
CCO[Si](C)(CCl)OCC	169811067	XGLLBUISUZEUMW-UHFFFAOYSA-N	182.723	1.909	50	50	ADGA	
CCn1ncc(Cl)c1C(=O)Cl	6125644	PGQMLMFFPPRDEF-UHFFFAOYSA-N	193.033	1.935	50	50	ADGA	in-vitro
CC(=O)O[C@@H](CCl)CCCl	2170404	WOTAKQLDXGNQFO-ZCFIWIBFSA-N	185.050	1.786	50	50	ADGA	
Cn1cc(CCl)cn1	12398537	GPYMVNVREOOVEQ-UHFFFAOYSA-N	130.578	1.159	50	50	ADGA	in-vitro
N#Cc1cc(F)ccc1N=C=O	12505311	LAZVKJWOODEOIK-UHFFFAOYSA-N	162.123	1.665	50	50	ADGA	in-vitro
CCN(NC(C)=O)c1ccccc1	34618377	YOSUBCIAZLZLOY-UHFFFAOYSA-N	178.235	1.564	50	50	ADGA	
CC[C@@H](C)CN=C=O	62822081	BGOYJQWQKJLCFJ-ZCFIWIBFSA-N	113.160	1.368	50	50	ADGA	
CN(CCCCl)C(=O)Cl	616583009	TYPAIQDKUHWCMH-UHFFFAOYSA-N	170.039	1.906	50	50	ADGA	
O=C(CCl)[C@H]1CC1(F)F	1857781668	SNDNJLZTMBNIQY-GSVOUGTGSA-N	154.543	1.450	50	50	ADGA	
CC(=O)Oc1ccccc1C(=O)Cl	1627238	DSGKWFGEUBCEIE-UHFFFAOYSA-N	198.605	1.991	50	50	ADGA	
Cn1ccnc1CCl	158948	VYEGAEUUQMJXTM-UHFFFAOYSA-N	130.578	1.159	50	50	ADGA	in-vitro
C[C@@H](Cl)C(=O)Cl	2242618	JEQDSBVHLKBEIZ-UWTATZPHSA-N	126.970	1.379	50	50	ADGA	
CCO/C=C(\C)C=O	2567936	KDOAHVPFGIYCEU-AATRIKPKSA-N	114.144	1.126	50	50	ADGA	in-vitro
OB(O)c1ccc(-c2ccccc2)cc1	169743399	XPEIJWZLPWNNOK-UHFFFAOYSA-N	198.030	1.033	50	50	ADGA	in-vivo
CC(C)=NNC(=O)c1ccccc1	286519	SSEYDGGXERWOIC-UHFFFAOYSA-N	176.219	1.812	50	50	ADGA	
C=C(C)C(=O)N(N)CC1CCC1	757131318	JIKKGZHLAFCWSB-UHFFFAOYSA-N	168.240	1.065	50	50	ADGA	
CCCC(=O)N(N)CC(F)(F)F	757126542	HYMGWFXPRNKNGL-UHFFFAOYSA-N	184.161	1.051	50	50	ADGA	
CC[C@@H](C)[C@H](Br)C(=O)O	1592670	GQZXYZIKUQUVKE-UHNVWZDZSA-N	195.056	1.881	50	50	ADGA	in-vitro
CC(C)OC[C@@H](O)CCl	1663842	GQPJSBQMFFGZAU-LURJTMIESA-N	152.621	1.011	50	50	ADGA	
[C-]#[N+][C@H](C)C(=O)OC(C)(C)C	95686714	LAXANRIIICOVJY-ZCFIWIBFSA-N	155.197	1.636	50	50	ADGA	
C[C@H](Br)CC(N)=S	263622865	BNUJOLLSBMZYCR-VKHMYHEASA-N	182.086	1.446	50	50	ADGA	
N#Cc1ccccc1N=C=O	158176	FQLNVWAFXQUXGW-UHFFFAOYSA-N	144.133	1.526	50	50	ADGA	in-vitro
COc1ccccc1CN=C=O	5019713	DTKFYMTVYBPJRC-UHFFFAOYSA-N	163.176	1.531	50	50	ADGA	in-vitro
Cc1ccnn1CCCl	13691007	WDWVCTCNJGSFCJ-UHFFFAOYSA-N	144.605	1.430	50	50	ADGA	in-vitro
CC(=O)OC(C)(C)C(=O)Cl	2242602	RBTCRFLJLUNCLL-UHFFFAOYSA-N	164.588	1.094	50	50	ADGA	
CC(=O)OCC[C@@H](Cl)C(C)=O	5166987	LQKQGYIKTRJVJF-SSDOTTSWSA-N	178.615	1.136	50	50	ADGA	in-vitro
CC(=O)NNc1ccccc1	156602	UICBCXONCUFSOI-UHFFFAOYSA-N	150.181	1.150	50	50	ADGA	in-vitro
C[C@@H]1O[C@H](C)C[C@@H]1C(=O)CCl	686486885	SCLUXJAQZMIKDV-VQVTYTSYSA-N	176.643	1.608	50	50	ADGA	
O=C(O)[C@H]1CC[C@H](N=C=S)CC1	757188888	PZYYXRAHKWMGDW-LJGSYFOKSA-N	185.248	1.733	50	50	ADGA	
O=C=Nc1cccc2nsnc12	158655	HPZZFYLZFYDNMA-UHFFFAOYSA-N	177.188	1.659	50	50	ADGA	in-vitro
CN(C)c1cncc(N=C=O)c1	536951709	ZGZGTCULEATEAX-UHFFFAOYSA-N	163.180	1.115	50	50	ADGA	
COC(=O)/C(C#N)=C/c1nccs1	4542840	WNRZELQSOVEIDJ-GQCTYLIASA-N	194.215	1.223	50	50	ADGA	
O=C(NCCCl)c1cccc(O)c1	136575992	VZOPOBXZMLDGLI-UHFFFAOYSA-N	199.637	1.361	50	50	ADGA	
CC(C)OC(=O)N(N)c1ccccc1	757128604	RELORVVXPMADTC-UHFFFAOYSA-N	194.234	1.912	50	50	ADGA	
O=C(CCl)OCc1ccccc1	1586381	SOGXBRHOWDEKQB-UHFFFAOYSA-N	184.622	1.969	50	50	ADGA	
C=C(C)CBr	1613260	USEGQJLHQSTGHW-UHFFFAOYSA-N	135.004	1.957	50	50	ADGA	in-vitro
C[C@@H](Cl)CCl	2041255	KNKRKFALVUDBJE-GSVOUGTGSA-N	112.987	1.853	50	50	ADGA	in-vivo
Cn1cccc1/C=C(/C#N)C(=N)S	12410457	JONKKSIPODCYGA-ALCCZGGFSA-N	191.259	1.839	50	50	ADGA	
CCNC(=O)C(C)(C)CCl	19092781	HADFGWNWLZMHCD-UHFFFAOYSA-N	163.648	1.388	50	50	ADGA	in-vitro
N#C[C@@H](Cl)CCl	2043285	RJJDLPQZNANQDQ-VKHMYHEASA-N	123.970	1.356	50	50	ADGA	
CC(C)(C)OC(=O)CCCl	2574899	PGULCJLBEJUCRO-UHFFFAOYSA-N	164.632	1.957	50	50	ADGA	in-vitro
CC(=O)[C@@H](Cl)C(=O)C(F)(F)F	100501704	NFXAAOXKPUNPQW-GSVOUGTGSA-N	188.532	1.314	50	50	ADGA	
COc1cccc(N=C=O)c1	2242676	NPOVTGVGOBJZPY-UHFFFAOYSA-N	149.149	1.663	50	50	ADGA	
Cc1c(N=C=S)cnn1C	2537535	HZQTZVZRYBOOJW-UHFFFAOYSA-N	153.210	1.463	50	50	ADGA	in-vitro
O=S1(=O)CCCC[C@H]1Cl	5425922	XXJZFCXBFSHUPM-YFKPBYRVSA-N	168.645	1.150	50	50	ADGA	
ClCCc1ccccn1	12360602	FVPGJXXACUQQGV-UHFFFAOYSA-N	141.601	1.863	50	50	ADGA	
CC[C@]1(CCl)CO1	71791038	JOBYTHHZLJPOLW-YFKPBYRVSA-N	120.579	1.404	50	50	ADGA	in-vitro
Cc1cc(C(=O)CCl)nn1C	300769324	PQQZTZOSNCEDFS-UHFFFAOYSA-N	172.615	1.150	50	50	ADGA	
CC(C)(CO)CCl	1765864	CAZPRAORHCOIHC-UHFFFAOYSA-N	122.595	1.244	50	50	ADGA	
CC(C)[C@@H](Cl)C(=O)O	2033566	DDTJFSPKEIAZAM-SCSAIBSYSA-N	136.578	1.334	50	50	ADGA	in-vitro
Cc1nccn1CCCCl	19092840	YGRRLWDZEAJWDE-UHFFFAOYSA-N	158.632	1.820	50	50	ADGA	in-vitro
C#CCCO[Si](C)(C)C	169743375	VZZROXZGVLAXPK-UHFFFAOYSA-N	142.274	1.861	50	50	ADGA	
CCOC(=O)CCCCC(=O)Cl	2039985	VEOZBFFLKPBVIY-UHFFFAOYSA-N	192.642	1.875	50	50	ADGA	
S=C=NCc1ccco1	2146625	ICXYINJACKJQQV-UHFFFAOYSA-N	139.179	1.882	50	50	ADGA	in-vitro
O=C=NCc1ccc(F)cc1	2568124	HHSIWJYERNCLKQ-UHFFFAOYSA-N	151.140	1.662	50	50	ADGA	in-vitro
CC(C)N1CC[C@@H](CCl)C1	71062046	QDIIYNCHRIPWCQ-QMMMGPOBSA-N	161.676	1.956	50	50	ADGA	
COc1cccc(C(=O)C(=O)Cl)c1	263625239	YAAZJFLYJIASPW-UHFFFAOYSA-N	198.605	1.643	50	50	ADGA	
CC(C)N(C)c1cc(N=C=O)ccn1	536951731	ZQOHDRYVZZQQRK-UHFFFAOYSA-N	191.234	1.894	50	50	ADGA	
[O-][n+]1ccccc1CCl	1668042	MOAMWFWIEPZLRO-UHFFFAOYSA-N	143.573	1.059	50	50	ADGA	in-vitro
C[C@H](CCl)CN(C)C	2170253	UGXACBBAXFABGT-ZCFIWIBFSA-N	135.638	1.423	50	50	ADGA	in-vitro
Br[C@H]1CCCOC1	29865995	FQBAAVZEEPNKMR-YFKPBYRVSA-N	165.030	1.560	50	50	ADGA	in-vitro
CCc1nc(CCl)cc(=O)[nH]1	45956775	BXKRSSOYUYDMSF-UHFFFAOYSA-N	172.615	1.071	50	50	ADGA	
C[C@@H]1O[C@H](C)C[C@H]1C(=O)CCl	686486881	SCLUXJAQZMIKDV-DSYKOEDSSA-N	176.643	1.608	50	50	ADGA	
CC(C)OC(=O)CBr	2539275	JCWLEWKPXYZHGQ-UHFFFAOYSA-N	181.029	1.333	50	50	ADGA	in-vitro
Cc1cccc([C@@H]2CC(=O)OC2=O)c1	101684612	XFPOWWVUDPFHRQ-VIFPVBQESA-N	190.198	1.552	50	50	ADGA	
Cc1csc(C(=O)NN)c1Cl	82013	COSDURBTTAEVMV-UHFFFAOYSA-N	190.655	1.313	50	50	ADGA	in-vitro
BrC[C@H]1CCCNC1	14988450	MMGZHQGOTPGBQL-ZCFIWIBFSA-N	178.073	1.381	50	50	ADGA	in-vitro
C=CC(=O)O[Si](C)(C)C	169864354	OTYBJBJYBGWBHB-UHFFFAOYSA-N	144.246	1.551	50	50	ADGA	in-vitro
O=C(Cl)c1ccc2nonc2c1	2565039	ODCMBRSQNVPDOK-UHFFFAOYSA-N	182.566	1.602	50	50	ADGA	in-vitro
CC1=C(C=O)CCC2(C1)OCCO2	4800394	NOQHSCBTBLIRGQ-UHFFFAOYSA-N	182.219	1.429	50	50	ADGA	
N#C/C=C(\N)c1ccccc1	18129833	GDJDODGBGRBEAN-TWGQIWQCSA-N	144.177	1.510	50	50	ADGA	
O=C(Cl)C[C@@H]1CCCC1=O	238545015	LYZITPYVBZFHQM-YFKPBYRVSA-N	160.600	1.511	50	50	ADGA	
N#Cc1ccc(N=C=O)cc1	159625	TVSXDZNUTPLDKY-UHFFFAOYSA-N	144.133	1.526	50	50	ADGA	in-vitro
COc1ccc(N=C=O)c(C)c1	2560434	XGRQPTXFVDRJMY-UHFFFAOYSA-N	163.176	1.971	50	50	ADGA	
CC[C@H](C)SC#N	4290566	HMDYBNCYTSFZEL-YFKPBYRVSA-N	115.201	1.999	50	50	ADGA	
CC(=O)Nc1ncc(SC#N)s1	34538132	QHHQYUYWCFYKRB-UHFFFAOYSA-N	199.260	1.675	50	50	ADGA	
O=C1CC(Br)C1	95100062	SMBXPJHSQKKYFY-UHFFFAOYSA-N	148.987	1.113	50	50	ADGA	in-vitro
O=C/C(=C\O)c1ccccn1	100389394	CANFFLQHUHNJLW-FNORWQNLSA-N	149.149	1.179	50	50	ADGA	in-vitro
CC(C)OC(=O)CCl	1641625	VODRWDBLLGYRJT-UHFFFAOYSA-N	136.578	1.177	50	50	ADGA	in-vitro
CCN1CC[C@@H](CCl)C1	19092769	AJMYZJKOOOCLGY-ZETCQYMHSA-N	147.649	1.567	50	50	ADGA	in-vitro
O=C(O)c1cccc(CN=C=S)c1	140733769	MFEKXZXVPDLKEE-UHFFFAOYSA-N	193.227	1.988	50	50	ADGA	
CO[Si](C)(CCl)OC	169747807	ZXZMFKUGAPMMCJ-UHFFFAOYSA-N	154.669	1.129	50	50	ADGA	
O=C(CCl)c1ccc(O)cc1	1673523	PPPIAEPDQPCIIM-UHFFFAOYSA-N	170.595	1.814	50	50	ADGA	
O=C=NC[C@H]1CCC[C@@H](CN=C=O)C1	1850477	XSCLFFBWRKTMTE-AOOOYVTPSA-N	194.234	1.464	50	50	ADGA	
CCCOC(=O)Cl	2041079	QQKDTTWZXHEGAQ-UHFFFAOYSA-N	122.551	1.772	50	50	ADGA	
O=C1OC(=O)[C@@H]2[C@@H]1[C@H]1C=C[C@H]2CCC1	100993692	FGVZZSVCYPXXAC-HXFLIBJXSA-N	192.214	1.288	50	50	ADGA	
Oc1cc(CCl)c(F)cn1	238686350	HAHKCYCAJDIATI-UHFFFAOYSA-N	161.563	1.665	50	50	ADGA	in-vitro
ClC[C@@H]1CC2(CC2)CN1	1535642013	YNLKYINEPQRLEZ-LURJTMIESA-N	145.633	1.367	50	50	ADGA	
ClC[C@H]1CCCO1	1641196	IVJLGIMHHWKRAN-RXMQYKEDSA-N	120.579	1.404	50	50	ADGA	in-vitro
COC(=O)c1ccc(C(=O)Cl)cc1	2522848	CVXXHXPNTZBZEL-UHFFFAOYSA-N	198.605	1.852	50	50	ADGA	
CCc1nc(CCl)no1	20363164	PGYXLMWYFOXGGN-UHFFFAOYSA-N	146.577	1.371	50	50	ADGA	in-vitro
[C-]#[N+][C@H](Cc1ccccc1)C(=O)OC	95713429	CEPQFHINGYLWCQ-SNVBAGLBSA-N	189.214	1.690	50	50	ADGA	in-vitro
N#CC#Cc1ccc(C(=O)Cl)cc1	257355190	OWNJCJKKKZXTIX-UHFFFAOYSA-N	189.601	1.941	50	50	ADGA	
CCC(=O)CBr	2030997	CCXQVBSQUQCEEO-UHFFFAOYSA-N	151.003	1.360	50	50	ADGA	in-vitro
Cc1cccc(NC(=O)NN(C)C)c1	2170907	DMSHEPCAXLUGIU-UHFFFAOYSA-N	193.250	1.593	50	50	ADGA	
BrCc1ccno1	34115401	DKBISLDZVNXIFT-UHFFFAOYSA-N	161.986	1.570	50	50	ADGA	
O=C(Cl)c1ccnc(F)c1	34267037	BWRHCKQYCOWAAV-UHFFFAOYSA-N	159.547	1.600	50	50	ADGA	
O=C(Cl)c1cccc2c1OCO2	39056711	LVBLTFSJUMJXBI-UHFFFAOYSA-N	184.578	1.794	50	50	ADGA	in-vitro
O=C1C[C@H](c2ccccc2)C(=O)O1	97953843	HDFKMLFDDYWABF-MRVPVSSYSA-N	176.171	1.244	50	50	ADGA	in-vitro
O=C1CCCN1CCBr	19414166	BVAQGSLQZNUFHQ-UHFFFAOYSA-N	192.056	1.004	50	50	ADGA	in-vitro
O=C(CCl)[C@@H]1CC1(F)F	1857781669	SNDNJLZTMBNIQY-VKHMYHEASA-N	154.543	1.450	50	50	ADGA	
N#C[C@H](F)Cl	39242270	UJXQQYGDYCLXGP-REOHCLBHSA-N	93.488	1.044	50	50	ADGA	
C=C(C)C(=O)N(N)c1ccccc1	757128664	RLZCTRZKEDXPHT-UHFFFAOYSA-N	176.219	1.469	50	50	ADGA	
C=C(CCl)C(=O)OCC	2379588	KPXRGIVPSXFJEX-UHFFFAOYSA-N	148.589	1.345	50	50	ADGA	in-vitro
BrC[C@H]1C[C@@H]2CC[C@H]1O2	215643712	UHZMGDQVYYPBQQ-DSYKOEDSSA-N	191.068	1.949	50	50	ADGA	
CC[Si](O)(CC)CC	169746895	WVMSIBFANXCZKT-UHFFFAOYSA-N	132.279	1.984	50	50	ADGA	in-vitro
Cc1ccc(N(N)C(=O)C(C)C)cc1	757126940	IVGBQDJCGNRBSY-UHFFFAOYSA-N	192.262	1.858	50	50	ADGA	
CC(C)C(=O)OC(=O)C(C)C	38141472	LSACYLWPPQLVSM-UHFFFAOYSA-N	158.197	1.368	50	50	ADGA	in-vitro
CC(C)(C)CN=C=O	5439341	USXSCBCCYNVIPN-UHFFFAOYSA-N	113.160	1.368	50	50	ADGA	in-vitro
Cn1cncc1CCl	19090588	PECUDCBUFUGTTE-UHFFFAOYSA-N	130.578	1.159	50	50	ADGA	in-vitro
CC(C)(O)CCBr	39074386	RBFVGQWGOARJRU-UHFFFAOYSA-N	167.046	1.542	50	50	ADGA	in-vitro
CCCC=CC=O	1857790436	MBDOYVRWFFCFHM-UHFFFAOYSA-N	98.145	1.542	50	50	ADGA	
CC[C@H](Cl)[N+](=O)[O-]	2034489	XEKUXTMJEFPWCG-GSVOUGTGSA-N	123.539	1.238	50	50	ADGA	
C/C=C/C=C/C(=O)Cl	2507466	GRTWTVFDPBKQNU-MQQKCMAXSA-N	130.574	1.884	50	50	ADGA	in-vitro
O=C=Nc1ccccc1[N+](=O)[O-]	4262254	JRVZITODZAQRQM-UHFFFAOYSA-N	164.120	1.562	50	50	ADGA	
ClCn1cnc(Br)n1	217042259	MYZFVDUJCRACCP-UHFFFAOYSA-N	196.435	1.237	50	50	ADGA	
C=C(C)C(=O)N(N)c1ccc(C)cc1	757126497	HDPGNGHZWMZZLS-UHFFFAOYSA-N	190.246	1.778	50	50	ADGA	
C[C@@H]1C[C@H](Br)C(=O)O1	1592385	FLOKBGAYTGLYGR-DMTCNVIQSA-N	179.013	1.085	50	50	ADGA	
Cc1ccnc(CCl)n1	39052867	KIXTVKIOVXMYGL-UHFFFAOYSA-N	142.589	1.524	50	50	ADGA	in-vitro
[C-]#[N+][C@@H](C)CC	95686707	WMMGIBWFZLSMHE-YFKPBYRVSA-N	83.134	1.704	50	50	ADGA	in-vitro
O=C/C(=C\O)c1cccc(O)c1	383983922	ZRETWWDRJUWTBT-VMPITWQZSA-N	164.160	1.490	50	50	ADGA	
ClC[C@@H]1CN[C@@H](c2ccccc2)O1	25628623	MYTJGIQZYJQZNI-NXEZZACHSA-N	197.665	1.912	50	50	ADGA	in-vitro
C/C=N/NC(=O)c1ccccc1N	252486247	HKBDDJJCOJAVHF-BIIKFXOESA-N	177.207	1.004	50	50	ADGA	
CCOCCC(=O)Cl	69593930	GFXIPEXVMCDDBA-UHFFFAOYSA-N	136.578	1.178	50	50	ADGA	in-vitro
CN(C)P(=O)(Cl)N(C)C	95736007	WYLQARGYFXBZMD-UHFFFAOYSA-N	170.580	1.457	50	50	ADGA	
C[Si](C)(C)OCC#N	195859125	SVVZXVWJFYDKNR-UHFFFAOYSA-N	129.235	1.361	50	50	ADGA	
CC(=O)O[C@H]1[C@H]2CC[C@H]1[C@@H](Cl)C2	254628737	FLVGIVYKWBKLOD-JBDRJPRFSA-N	188.654	1.955	50	50	ADGA	
C=CCN1C[C@@](C)(CCl)C1=O	1536220096	HVFRHYPHQVYZBP-MRVPVSSYSA-N	173.643	1.260	50	50	ADGA	
BrCCCC1OCCO1	1613259	IQIXIJRPYSOGPY-UHFFFAOYSA-N	195.056	1.534	50	50	ADGA	in-vitro
Cc1cc(C(=O)Cl)no1	2159744	XMVNMWDLOGSUSM-UHFFFAOYSA-N	145.545	1.362	50	50	ADGA	in-vitro
C=CCN1CCN(CCCl)CC1	20216271	KGGYYMJKHBIYEO-UHFFFAOYSA-N	188.702	1.029	50	50	ADGA	in-vitro
CCc1nc(CCl)n[nH]1	85385557	JINFTCDNSRINLE-UHFFFAOYSA-N	145.593	1.106	50	50	ADGA	in-vitro
C=C(C=O)CCCC	2004471	IWEWQGKFUYQGSN-UHFFFAOYSA-N	112.172	1.932	50	50	ADGA	in-vitro
O=C(CCl)C(F)(F)F	2382176	OONJVQFMOZAXOI-UHFFFAOYSA-N	146.495	1.357	50	50	ADGA	
ClCc1nc(C2CC2)no1	12803975	YWRZTXKBYCOPMY-UHFFFAOYSA-N	158.588	1.686	50	50	ADGA	in-vitro
CCCCCCB(O)O	169746766	CXSYDLCMCLCOCA-UHFFFAOYSA-N	129.996	1.040	50	50	ADGA	in-vitro
O=C=Nc1ccnc(N2CCC2)c1	536951123	OYOALOSEWUIDSJ-UHFFFAOYSA-N	175.191	1.259	50	50	ADGA	
CCOC(=O)[C@@H](Cl)OCC	4262195	CCAITLKAFIMPIT-YFKPBYRVSA-N	166.604	1.151	50	50	ADGA	in-vitro
[C-]#[N+]CCN1CCCC1(C)C	100000350	RZZOZMWYOAGPNA-UHFFFAOYSA-N	152.241	1.780	50	50	ADGA	in-vitro
C[Si](C)(C)N=C=O	169743125	NIZHERJWXFHGGU-UHFFFAOYSA-N	115.208	1.157	50	50	ADGA	
O=C(OO)c1cccc(Cl)c1	44361827	NHQDETIJWKXCTC-UHFFFAOYSA-N	172.567	1.970	50	50	ADGA	in-vitro
CC(C)C(=O)N(N)CC1CCC1	757131092	CFWSPXNHDQQJQI-UHFFFAOYSA-N	170.256	1.145	50	50	ADGA	
O=C(Cl)c1cscn1	16124686	FTECMELMYALUQZ-UHFFFAOYSA-N	147.586	1.522	50	50	ADGA	in-vitro
CC[C@@H](C)[S@](=O)Cl	196370344	JQHJVROIRBFWTA-FBCQKBJTSA-N	140.635	1.687	50	50	ADGA	
CCCCN=C=S	1733350	LIMQQADUEULBSO-UHFFFAOYSA-N	115.201	1.889	50	50	ADGA	endogenous,in-man
O=C(Cl)c1ccc2c(c1)OCO2	2146909	ZRSGZIMDIHBXIN-UHFFFAOYSA-N	184.578	1.794	50	50	ADGA	in-vitro
C[C@@H](C#N)O[Si](C)(C)C	169925871	ZJHXBGWQNOKLCZ-LURJTMIESA-N	143.262	1.750	50	50	ADGA	
CC(C)Oc1ccc(C(=O)NN)cc1	2387663	BMHIKEZRFTUXGI-UHFFFAOYSA-N	194.234	1.077	50	50	ADGA	in-vitro
C/C=C/C(=O)O[Si](C)(C)C	170156888	VZRSIPIZCRNSAV-AATRIKPKSA-N	158.273	1.941	50	50	ADGA	
CCC(=O)CCCl	1718822	APNSUHRNUVUCIP-UHFFFAOYSA-N	120.579	1.594	50	50	ADGA	in-vitro
CCC(=O)Cl	1730995	RZWZRACFZGVKFM-UHFFFAOYSA-N	92.525	1.162	50	50	ADGA	
CC(C)c1nnc(CCl)o1	14988253	UCGJAQHFSXERIT-UHFFFAOYSA-N	160.604	1.932	50	50	ADGA	in-vitro
COC(=O)/C=C\CBr	31484299	RWIKCBHOVNDESJ-IHWYPQMZSA-N	179.013	1.111	50	50	ADGA	in-vitro
COc1cccc(/C=N/NC(C)=O)c1	5383049	HZOPARCQLLTSFR-YRNVUSSQSA-N	192.218	1.165	50	50	ADGA	
O=C1CCCCCCCC(=O)O1	86047241	LJAGLQVRUZWQGK-UHFFFAOYSA-N	170.208	1.801	50	50	ADGA	
COC(=O)N(N)c1ccccc1	148277170	BIWXUHXQLBOYQI-UHFFFAOYSA-N	166.180	1.133	50	50	ADGA	
N#CC(=Cc1ccccc1)C(N)=O	1857797585	SKGACPGKMWWAIG-UHFFFAOYSA-N	172.187	1.079	50	50	ADGA	
O=COc1ccc([N+](=O)[O-])cc1	1564798	IEXRKQFZXJSHOB-UHFFFAOYSA-N	167.120	1.130	50	50	ADGA	in-vitro
Cl/C=C\CCl	30726012	UOORRWUZONOOLO-UPHRSURJSA-N	110.971	1.978	50	50	ADGA	in-vitro
C=CCN(N)C(=O)OC(C)(C)C	38995945	ZTWGIZOCAXOUOE-UHFFFAOYSA-N	172.228	1.283	50	50	ADGA	in-vitro
C[C@@H]1[C@H](Cl)[C@@H]1C=O	238459207	LHCBRMWQXDQUHC-LMVFSUKVSA-N	118.563	1.059	50	50	ADGA	in-vitro
CCCOC(=O)N(N)CC1CCC1	757132964	ZAJDBLMHGAQGNW-UHFFFAOYSA-N	186.255	1.509	50	50	ADGA	
COC(Cl)Cl	4261782	GRTGGSXWHGKRSB-UHFFFAOYSA-N	114.959	1.394	50	50	ADGA	in-vitro
C[C@@]1(CCl)CO1	4277495	VVHFXJOCUKBZFS-SCSAIBSYSA-N	106.552	1.014	50	50	ADGA	in-vitro
O=C(CCl)NCC1=CCCCC1	306830506	LJSMJVFGXZYGQW-UHFFFAOYSA-N	187.670	1.842	50	50	ADGA	
C=CCCN=C=S	2556931	SKIHGKNFJKJXPX-UHFFFAOYSA-N	113.185	1.665	50	50	ADGA	endogenous,in-man
CC[C@H](Br)C(=O)Cl	5921923	DROZQELYZZXYSX-VKHMYHEASA-N	185.448	1.925	50	50	ADGA	
CCN=C=S	1736702	HBNYJWAFDZLWRS-UHFFFAOYSA-N	87.147	1.109	50	50	ADGA	in-vitro
ClCc1ncco1	2527134	NAOPGVBLRHCPHI-UHFFFAOYSA-N	117.535	1.413	50	50	ADGA	in-vitro
CCCC(=O)N(N)CC1CCC1	757131826	MEULCOQBESIVLE-UHFFFAOYSA-N	170.256	1.289	50	50	ADGA	
N#CSc1ccc(N)cc1[N+](=O)[O-]	2546550	CBTPCIGSRCBKJP-UHFFFAOYSA-N	195.203	1.750	50	50	ADGA	
CCOC(=N)CCCl	17002002	DAQDWUFXQLBUFD-UHFFFAOYSA-N	135.594	1.629	50	50	ADGA	in-vitro
C/C=C(\C)C(=O)OC(=O)/C(C)=C/C	59727325	LIHLSLRANKCHLV-KQQUZDAGSA-N	182.219	1.989	50	50	ADGA	
CC1=CC[C@@H]2C(=O)OC(=O)[C@H]2C1	100014830	OEMSKMUAMXLNKL-BQBZGAKWSA-N	166.176	1.042	50	50	ADGA	in-vitro
N#CC(C#N)=Cc1ccc2c(c1)OCO2	51261	AWMFEYQOEQDZKO-UHFFFAOYSA-N	198.181	1.846	50	50	ADGA	biogenic,in-vitro
N#CC(C#N)=Cc1ccoc1	2381297	PJODWLXLTSXVAH-UHFFFAOYSA-N	144.133	1.710	50	50	ADGA	
CC(C)=NNC(=O)c1ccccc1N	4531755	BDZSKGDMNGDCGN-UHFFFAOYSA-N	191.234	1.394	50	50	ADGA	
CCOC(=O)CCCBr	1720175	XBPOBCXHALHJFP-UHFFFAOYSA-N	195.056	1.725	50	50	ADGA	in-vitro
C[C@H]1CCCN(C(=O)CCCl)C1	5529187	ULKRTQFQKRYNJA-QMMMGPOBSA-N	189.686	1.874	50	50	ADGA	in-vitro
CCO/C=C(/C)C=O	32230513	KDOAHVPFGIYCEU-WAYWQWQTSA-N	114.144	1.126	50	50	ADGA	
CC1(C)C[C@@H]1C(=O)CCl	232794134	ASTVNHOUNYKVAF-RXMQYKEDSA-N	146.617	1.840	50	50	ADGA	
O=C(Cl)COc1ccccc1	1700196	PKUPAJQAJXVUEK-UHFFFAOYSA-N	170.595	1.831	50	50	ADGA	
CC(=O)[C@@H](C)Br	2031007	BNBOUFHCTIFWHN-GSVOUGTGSA-N	151.003	1.359	50	50	ADGA	
CCOC(=O)c1c[nH]nc1CCl	2529777	SJOBUQJQZHZTPG-UHFFFAOYSA-N	188.614	1.325	50	50	ADGA	
Cn1cc(CCBr)cn1	48116551	OCDRKUKNEBBPJH-UHFFFAOYSA-N	189.056	1.358	50	50	ADGA	in-vitro
C[C@@H]1C[C@@H](C(=O)CCl)CO1	161898309	PSHBNNYDPZWVMG-PHDIDXHHSA-N	162.616	1.219	50	50	ADGA	
ClCCn1cccc1	2556780	CZYATLREQUGMIQ-UHFFFAOYSA-N	129.590	1.727	50	50	ADGA	in-vitro
CC[C@H](N=C=O)C(C)C	62822142	CDYKGNFMVZZXKX-ZETCQYMHSA-N	127.187	1.757	50	50	ADGA	
O=C(CCl)c1cnc2ncccn12	1535640408	FOEBOECCWKOJBF-UHFFFAOYSA-N	195.609	1.151	50	50	ADGA	
NNC(=O)c1csc2c1CCCC2	243620	SHYMUMWHHNFTDH-UHFFFAOYSA-N	196.275	1.230	50	50	ADGA	in-vitro
C=C(C)CCl	1683469	OHXAOPZTJOUYKM-UHFFFAOYSA-N	90.553	1.801	50	50	ADGA	in-vitro
CC[C@@H](Br)C(=O)Cl	5924272	DROZQELYZZXYSX-GSVOUGTGSA-N	185.448	1.925	50	50	ADGA	
O=C1OC(=O)[C@@]2(c3ccccc3)C[C@@H]12	196380898	VRVFLPPXIRCEOE-GZMMTYOYSA-N	188.182	1.028	50	50	ADGA	
ClCCOCOCCCl	1680770	NLXGURFLBLRZRO-UHFFFAOYSA-N	173.039	1.455	50	50	ADGA	
CN(C)CCCN=C=S	2168501	LDXHWJITNCSIJC-UHFFFAOYSA-N	144.243	1.041	50	50	ADGA	in-vitro
N#CSCC(=O)c1ccccc1O	16124496	LQAMXNSPRMVZLA-UHFFFAOYSA-N	193.227	1.789	50	50	ADGA	in-vitro
CN1CCC(CBr)CC1	49584905	NLKNLIQTGLPTHN-UHFFFAOYSA-N	192.100	1.723	50	50	ADGA	
CC(C)(N=C=O)C(F)(F)F	85652857	ASLQYPZFNAOFJT-UHFFFAOYSA-N	153.103	1.663	50	50	ADGA	
COc1ccccc1NC(=O)CCl	153382	IBXYYSDKRPMGKD-UHFFFAOYSA-N	199.637	1.873	50	50	ADGA	in-vitro
Cc1cc(O)nc(C(=C=N)C#N)c1C#N	334157073	KEHKHJKBTUODPG-UHFFFAOYSA-N	198.185	1.123	50	50	ADGA	
CCCC(=O)N(N)C(C)(C)C	168479089	LYIWGNTUYZQROP-UHFFFAOYSA-N	158.245	1.287	50	50	ADGA	
CC(C)C(=O)N(N)C(C)(C)C	757129614	XQEZLABVEBSSFB-UHFFFAOYSA-N	158.245	1.143	50	50	ADGA	
COC(=O)C[C@H](C)Cl	2162124	HDQHWBXUKZBPDN-BYPYZUCNSA-N	136.578	1.177	50	50	ADGA	
N#C/C=C/c1ccc(O)cc1	2584566	RZROIDXECXAOTO-OWOJBTEDSA-N	145.161	1.929	50	50	ADGA	
Cc1cc(C)nc(CCl)n1	19088936	RVPRPXSYGUYDMT-UHFFFAOYSA-N	156.616	1.832	50	50	ADGA	in-vitro
CC(C)(F)C(=O)Cl	144705182	VAKCGHWSGWGSAU-UHFFFAOYSA-N	124.542	1.500	50	50	ADGA	
CCCOC(=O)N(N)CCC	757131425	KOHAKJNIFKDLKT-UHFFFAOYSA-N	160.217	1.119	50	50	ADGA	
C/C=C(/C=O)CC	12953124	IQGZCSXWIRBTRW-ZZXKWVIFSA-N	98.145	1.542	50	50	ADGA	
OC[C@@H](Br)C(F)(F)F	16159532	FJNZCBUVTKMTNI-UWTATZPHSA-N	192.962	1.305	50	50	ADGA	in-vitro
O=C(O)C[C@H](Cl)C(F)(F)F	1535642733	YZMGUJZUSKJHNZ-REOHCLBHSA-N	176.521	1.631	50	50	ADGA	
O=C(CBr)N1CCCC1	14628836	SPHXSIXITGVYAA-UHFFFAOYSA-N	192.056	1.004	50	50	ADGA	in-vitro
Cn1ccnc1CBr	81140753	BXINBVHNEDOBEF-UHFFFAOYSA-N	175.029	1.315	50	50	ADGA	
C/C=C/C[C@H]1CC(=O)OC1=O	100521831	YCYZOWYCOUNUTM-SZKDQXIBSA-N	154.165	1.042	50	50	ADGA	in-vitro
C/C=C/C(=O)N(N)CCCC	757125838	BRGRVTIWLKFKQT-GQCTYLIASA-N	156.229	1.065	50	50	ADGA	
O=C=Nc1ccc2c(c1)CCO2	158514	WAIKTAFMGLVRJC-UHFFFAOYSA-N	161.160	1.589	50	50	ADGA	in-vitro
COC(=O)[C@@H](Br)C(C)C	2046230	CKDTYRDFEIGXNO-YFKPBYRVSA-N	195.056	1.579	50	50	ADGA	in-vitro
N[C@@H]1c2ccccc2C[C@H]1Cl	4072694	PHUGLTBYXURQLG-RKDXNWHRSA-N	167.639	1.850	50	50	ADGA	
C[C@@H](CCl)CN(C)C	2170254	UGXACBBAXFABGT-LURJTMIESA-N	135.638	1.423	50	50	ADGA	in-vitro
S=C=NCCCl	2390110	ZUWFBQUHBOUPFK-UHFFFAOYSA-N	121.592	1.328	50	50	ADGA	
C[C@@H]1CCN(C(=O)CCl)[C@H](C)C1	51731603	MEOPKOOGJQCPLB-HTQZYQBOSA-N	189.686	1.872	50	50	ADGA	
C[C@H]1CCN(C(=O)CCl)[C@@H](C)C1	51731608	MEOPKOOGJQCPLB-YUMQZZPRSA-N	189.686	1.872	50	50	ADGA	
CCOC(=O)[C@@H](C)Br	2140796	ARFLASKVLJTEJD-SCSAIBSYSA-N	181.029	1.333	50	50	ADGA	
O=CNNc1cnc2ccccc2c1	11535881	NYANIMJIUIFABV-UHFFFAOYSA-N	187.202	1.308	50	50	ADGA	
CO[Si](OC)(OC)C1CCCC1	169746962	YRMPTIHEUZLTDO-UHFFFAOYSA-N	190.315	1.809	50	50	ADGA	
C[C@@H](Br)CC(N)=S	263622864	BNUJOLLSBMZYCR-GSVOUGTGSA-N	182.086	1.446	50	50	ADGA	
O=C(Cl)c1ccncc1	1586817	RVQZKNOMKUSGCI-UHFFFAOYSA-N	141.557	1.461	50	50	ADGA	in-vitro
CC1(CCCCl)OCCO1	1722123	OFERIRWCHSOJJT-UHFFFAOYSA-N	164.632	1.768	50	50	ADGA	
CCC[C@H](N=C=S)C(=O)OC	19090228	MTFCKGYUNKZCRD-LURJTMIESA-N	173.237	1.431	50	50	ADGA	in-vitro
CCN(C)C(=O)[C@H](C)Br	19092807	FVNKDGISNDDCFU-YFKPBYRVSA-N	194.072	1.248	50	50	ADGA	in-vitro
CC1(C)OB(/C=C/C=O)OC1(C)C	196006401	YVBIZZFCPNAJIA-AATRIKPKSA-N	182.028	1.373	50	50	ADGA	
O=C(O)CCCCBr	1684562	WNXNUPJZWYOKMW-UHFFFAOYSA-N	181.029	1.636	50	50	ADGA	
CN1CCC(Cl)CC1	1702522	MYGXGCCFTPKWIH-UHFFFAOYSA-N	133.622	1.319	50	50	ADGA	in-vitro
O=C(CCl)OCc1ccco1	2173471	HNRKHNATQNZLQP-UHFFFAOYSA-N	174.583	1.562	50	50	ADGA	
COc1ccc(C(=O)Cl)cc1O	39056752	TWBYDWNPEMRNQE-UHFFFAOYSA-N	186.594	1.780	50	50	ADGA	
OCCc1ccc(N=C=S)cc1	2578971	AEALBEZJYDCIQP-UHFFFAOYSA-N	179.244	1.956	50	50	ADGA	
COC(=O)C[C@@H](C)Cl	2162125	HDQHWBXUKZBPDN-SCSAIBSYSA-N	136.578	1.177	50	50	ADGA	
Cc1cc2nc(CCl)cc(O)n2n1	9260973	ZEYFQNQWYHFWHH-UHFFFAOYSA-N	197.625	1.482	50	50	ADGA	
CC[C@H](C)[C@H](C)N=C=O	62822240	DGCUXHYASUCMCG-BQBZGAKWSA-N	127.187	1.757	50	50	ADGA	
Cc1c(N=C=O)cccc1N=C=O	2012912	RUELTTOHQODFPA-UHFFFAOYSA-N	174.159	1.930	50	50	ADGA	in-vitro
O=C=Nc1ccc2c(c1)OCCCO2	4277273	DUCMKSIKRPVTAJ-UHFFFAOYSA-N	191.186	1.815	50	50	ADGA	in-vitro
CCCc1nnc(CCl)o1	14988250	WNHVLRSXJZLWNT-UHFFFAOYSA-N	160.604	1.761	50	50	ADGA	in-vitro
C/C(CC1=CCCCC1)=N\NC(N)=O	16943095	CNKYXPOZXHCEMZ-XYOKQWHBSA-N	195.266	1.921	50	50	ADGA	
CSCc1noc(CCl)n1	19090818	PIGMOPKKZYRENN-UHFFFAOYSA-N	178.644	1.671	50	50	ADGA	in-vitro
CN1CCC[C@@H]1CBr	66323476	RALAMZZQDJIIJX-ZCFIWIBFSA-N	178.073	1.476	50	50	ADGA	
O=C=NCCCCCCCC(=O)O	166948049	BODMBBVNVGXRMD-UHFFFAOYSA-N	185.223	1.747	50	50	ADGA	
[C-]#[N+]CS(=O)(=O)c1ccc(C)cc1	77319555	CFOAUYCPAUGDFF-UHFFFAOYSA-N	195.243	1.646	50	50	ADGA	in-vitro
CCCOC(=O)N(N)C(C)(C)C	757126506	HFFSCTLYDHAZBR-UHFFFAOYSA-N	174.244	1.507	50	50	ADGA	
C[C@H](Cl)C(=O)N1CCCCC1	3316832	KQDJFMIFLYHGOL-ZETCQYMHSA-N	175.659	1.626	50	50	ADGA	in-vitro
N#CCC(=O)NNc1ccccc1	16490229	IYJOWCCDWGQUAO-UHFFFAOYSA-N	175.191	1.043	50	50	ADGA	
C/C=C(/CBr)C(=O)OC	142145478	CWMAKDYRWVQEAR-HYXAFXHYSA-N	193.040	1.501	50	50	ADGA	
O=C=NCCCCCCCCN=C=O	2558988	QUPKOUOXSNGVLB-UHFFFAOYSA-N	196.250	1.999	50	50	ADGA	
C[C@@H](Cl)CC(=O)O	1597268	XEEMVPPCXNTVNP-GSVOUGTGSA-N	122.551	1.088	50	50	ADGA	
N#C/C=C/S(=O)(=O)c1ccccc1	1997111	VYULCLGNLSTLFX-XBXARRHUSA-N	193.227	1.498	50	50	ADGA	
CCC[C@H](Cl)S(=O)(=O)CC	45069239	WPDWAFCEMCLRSA-ZCFIWIBFSA-N	184.688	1.786	50	50	ADGA	
COC1(OC)CC[C@@H]1Br	238361406	NUGDZTYCJVPTDS-YFKPBYRVSA-N	195.056	1.533	50	50	ADGA	
COC(=O)N/N=C/c1cccs1	259136	GYAHUWDZQVVHML-VMPITWQZSA-N	184.220	1.438	50	50	ADGA	
CCN1CCC[C@H](Cl)C1	2168169	XFEJOGHZSITRAL-ZETCQYMHSA-N	147.649	1.710	50	50	ADGA	
O=C=Nc1ccc2c(c1)OCCO2	4277235	OGVYMEFCSKVNQH-UHFFFAOYSA-N	177.159	1.425	50	50	ADGA	in-vitro
CC(=O)N/N=C(\C)c1cccc(N)c1	4982124	HNPQEZDFNZWPHV-KPKJPENVSA-N	191.234	1.129	50	50	ADGA	
CC(C)c1nc(CCl)cc(=O)[nH]1	13400798	ZKCAVUYFKJKMRI-UHFFFAOYSA-N	186.642	1.632	50	50	ADGA	
BrCCCn1ccnc1	36723780	SMHXSOKKHVQCMW-UHFFFAOYSA-N	189.056	1.668	50	50	ADGA	in-vitro
O=C=Nc1cc([N+](=O)[O-])ccc1F	2560527	XCDYDLFUPMSLGZ-UHFFFAOYSA-N	182.110	1.701	50	50	ADGA	
CCn1nc(C)c(C(=O)CCl)n1	299805644	ZDIQPKSEBWRQLD-UHFFFAOYSA-N	187.630	1.028	50	50	ADGA	
COC(=O)[C@H]1CCC[C@H](N=C=S)C1	757191638	KOWVOVYPXRGVAG-YUMQZZPRSA-N	199.275	1.821	50	50	ADGA	
O=C(N/N=C/c1cccs1)C1CC1	438924	WQCIBERJKZYXCC-UXBLZVDNSA-N	194.259	1.608	50	50	ADGA	
C=C[C@H](C)Cl	2034737	VZGLVCFVUREVDP-BYPYZUCNSA-N	90.553	1.800	50	50	ADGA	
CC(C)(Cl)C(=O)Cl	83254818	DTZKVZKYSZUBAG-UHFFFAOYSA-N	140.997	1.769	50	50	ADGA	in-vitro
N#CSCC(=O)Nc1nccs1	220971087	HLRVYFQOUNKGNA-UHFFFAOYSA-N	199.260	1.296	50	50	ADGA	
C=C(Cl)CN=C=S	2019270	DGBFPSVUFUDQNA-UHFFFAOYSA-N	133.603	1.842	50	50	ADGA	in-vitro
CC1CCN(C(=O)[C@H](C)Cl)CC1	3886978	RFQDAOADCODWCR-QMMMGPOBSA-N	189.686	1.872	50	50	ADGA	in-vitro
COC(=O)[C@H](N=C=S)C(C)C	4268893	MFTMQIVHQZBFTC-ZCFIWIBFSA-N	173.237	1.287	50	50	ADGA	
C[C@H](Cl)OC(=O)Cl	4521314	QOPVNWQGBQYBBP-UWTATZPHSA-N	142.969	1.947	50	50	ADGA	in-vitro
CC(C)(C)C1=CC(=O)OC1=O	140679776	WLUSGOBAJPTJAP-UHFFFAOYSA-N	154.165	1.042	50	50	ADGA	
O[C@@H]1CCCC[C@@H]1Cl	2039448	NYEWDMNOXFGGDX-NTSWFWBYSA-N	134.606	1.529	50	50	ADGA	in-vitro
CC(C)Br	2041293	NAMYKGVDVNBCFQ-UHFFFAOYSA-N	122.993	1.790	50	50	ADGA	
CC(C)NC(=O)[C@H](C)Cl	3491368	NVIZBBOTWUFFLR-YFKPBYRVSA-N	149.621	1.138	50	50	ADGA	in-vitro
Cc1noc(C)c1CCC(=O)Cl	45796295	RNDWGRIZQAVFKZ-UHFFFAOYSA-N	187.626	1.989	50	50	ADGA	in-vitro
CCO[Si](C)(CCCN)OCC	169746917	HXLAEGYMDGUSBD-UHFFFAOYSA-N	191.347	1.480	50	50	ADGA	in-vitro
CC(=O)NC(C#N)=C(Cl)Cl	3137361	YUUZZAXSFZFDFZ-UHFFFAOYSA-N	179.006	1.293	50	50	ADGA	
C[C@@H]1C[C@@H](C)CN(C(=O)CCl)C1	3276937	WNKGBPXZARYZIM-HTQZYQBOSA-N	189.686	1.730	50	50	ADGA	in-vitro
O=C=NC(Cl)(Cl)Cl	4262410	OXBFBRZWBIXFGO-UHFFFAOYSA-N	160.387	1.650	50	50	ADGA	in-vitro
O=C(O)c1cnoc1CCl	8699984	IENDPQHJPZEULX-UHFFFAOYSA-N	161.544	1.112	50	50	ADGA	
CC(C)=NN(C(N)=O)c1ccccc1	37638486	ALJGTPBZYQPNAC-UHFFFAOYSA-N	191.234	1.968	50	50	ADGA	
CC1=C(C#N)[C@H]2[C@H](/C1=N/O)C2(C)C	100497402	YJXZYKIERAACAC-SIDMXRMDSA-N	176.219	1.942	50	50	ADGA	
C/C(=N\NC(N)=O)c1ccccc1	6005	CPXYGYOMIMOSCX-YRNVUSSQSA-N	177.207	1.079	50	50	ADGA	in-vitro
Cn1nc(C(F)(F)F)cc1N=C=O	71792223	YKWXTQJDTLROKM-UHFFFAOYSA-N	191.112	1.406	50	50	ADGA	
CC(=O)N(C)Nc1ccccc1	410271	MEPMBCQGKRXQFC-UHFFFAOYSA-N	164.208	1.492	50	50	ADGA	
O=C/C=C/c1ccco1	1577145	VZIRCHXYMBFNFD-HNQUOIGGSA-N	122.123	1.492	50	50	ADGA	in-vitro
O=C1CCC[C@H]1Cl	1690074	AXDZFGRFZOQVBV-SCSAIBSYSA-N	118.563	1.347	50	50	ADGA	in-vitro
S=C=NCCCCN=C=S	2390121	RRSISCMPUAGVJN-UHFFFAOYSA-N	172.278	1.972	50	50	ADGA	in-vitro
CCOC(=O)[C@H](C)N=C=S	2545178	ALJGYASQFZQQJX-YFKPBYRVSA-N	159.210	1.041	50	50	ADGA	in-vitro
Cc1ccoc1N=C=O	12370517	OMYDOMPNLAYEPL-UHFFFAOYSA-N	123.111	1.555	50	50	ADGA	in-vitro
C/C=C\CBr	80767044	AVMHMVJVHYGDOO-IHWYPQMZSA-N	135.004	1.957	50	50	ADGA	
O=C(Cl)c1cncnc1Cl	165139514	WSJZRPQLFKDILG-UHFFFAOYSA-N	176.990	1.509	50	50	ADGA	
ClC[C@@H](Cl)[C@@H]1CO1	1598460	UKXROSORAUTSSH-DMTCNVIQSA-N	140.997	1.231	50	50	ADGA	
N#CSCCl	4501379	UXUCVNXUWOLPRU-UHFFFAOYSA-N	107.565	1.397	50	50	ADGA	
C[C@@H](CBr)C(=O)O	6436994	BUPXDXGYFXDDAA-VKHMYHEASA-N	167.002	1.102	50	50	ADGA	in-vitro
O=C(Cl)C(Cl)Cl	4261781	FBCCMZVIWNDFMO-UHFFFAOYSA-N	147.388	1.556	50	50	ADGA	in-vitro
C#CCCCCl	2242625	UXFIKVWAAMKFQE-UHFFFAOYSA-N	102.564	1.639	50	50	ADGA	
CC(C)(C)OC(=O)N1CC(=CC#N)C1	72204040	BESFCRTTXQYNBW-UHFFFAOYSA-N	194.234	1.687	50	50	ADGA	in-vitro
C[C@@H](Br)CC#N	2579164	MBXSHBIQMDKTEW-SCSAIBSYSA-N	148.003	1.683	50	50	ADGA	in-vitro
O=C/C=C/c1ccccc1O	1704590	BSDNZCQPDVTDET-HWKANZROSA-N	148.161	1.604	50	50	ADGA	endogenous,in-man
CCOC(=O)[C@H](F)Cl	2168354	WUHVJSONZHSDFC-VKHMYHEASA-N	140.541	1.084	50	50	ADGA	
ClCc1n[nH]c2c1CCC2	91305413	BEYMQHICXKOEFP-UHFFFAOYSA-N	156.616	1.637	50	50	ADGA	in-vitro
O=C(Cl)CCC(=O)Cl	85899659	IRXBNHGNHKNOJI-UHFFFAOYSA-N	154.980	1.297	50	50	ADGA	in-vitro
CC1=C[C@H]2C(=O)OC(=O)[C@@H]2CC1	100005254	MWSKJDNQKGCKPA-RNFRBKRXSA-N	166.176	1.042	50	50	ADGA	in-vitro
C[C@H](Br)C(=O)NC1CC1	19092719	SJQGWHWWUNXACX-BYPYZUCNSA-N	192.056	1.048	50	50	ADGA	in-vitro
COC(=O)c1cnc(CCl)s1	238329961	XQHNXNZBCPGVHD-UHFFFAOYSA-N	191.639	1.669	50	50	ADGA	
N#C/C=C/CCC#N	2163516	ZQOHAQBXINVHHC-HNQUOIGGSA-N	106.128	1.370	50	50	ADGA	
O=C=NCc1cccc(F)c1	2389319	PHRJTGPFEAUEBC-UHFFFAOYSA-N	151.140	1.662	50	50	ADGA	in-vitro
COC(=O)c1cccc(N=C=O)c1C	2509917	MATKDXXVIXCUAX-UHFFFAOYSA-N	191.186	1.749	50	50	ADGA	
CCc1noc(C)c1C(=O)Cl	40451424	IPTLCBNDPDQIRA-UHFFFAOYSA-N	173.599	1.924	50	50	ADGA	
CC(=O)N[C@@H]1C[C@@H](Cl)CC[C@H]1C	2172384	FTYFBHONYSQGBD-BWVDBABLSA-N	189.686	1.919	50	50	ADGA	
COCOCCBr	2244257	HRKGXDSPQAOGBB-UHFFFAOYSA-N	169.018	1.002	50	50	ADGA	
Cc1c(/C=C/C(=O)Cl)cnn1C	2549380	UNNAUDMHIBLSKB-ONEGZZNKSA-N	184.626	1.507	50	50	ADGA	in-vitro
CCC(CC)N=C=O	19514904	MJTTZPPXKNHJBG-UHFFFAOYSA-N	113.160	1.511	50	50	ADGA	in-vitro
N#Cc1ccc(CBr)nc1	43224394	QWCGOMIAXFNYIV-UHFFFAOYSA-N	197.035	1.848	50	50	ADGA	in-vitro
CCCCN(N)C(=O)OC(C)C	757128482	QIQNQRMDQUVGCC-UHFFFAOYSA-N	174.244	1.507	50	50	ADGA	
CC(=O)NC1=C(C#N)CCC1	330616	LCPRDSCJGSKDRE-UHFFFAOYSA-N	150.181	1.084	50	50	ADGA	in-vitro
CC(C)N1CCN(CCCl)CC1	20216269	QXLMHPKZTQGKHR-UHFFFAOYSA-N	190.718	1.251	50	50	ADGA	in-vitro
O=C(Cl)N1CC2CC1C2	1535645027	PHWKGOSZHQHAEW-UHFFFAOYSA-N	145.589	1.439	50	50	ADGA	
CCCCN(N)C(=O)C(C)(C)C	140202481	XHOBHSAXNJPOIZ-UHFFFAOYSA-N	172.272	1.535	50	50	ADGA	
Cc1cc(C(=O)Cl)cc(=O)[nH]1	230552964	UYUCWJAFDQCFNT-UHFFFAOYSA-N	171.583	1.062	50	50	ADGA	
CCOC(=O)c1cc(CCl)on1	9224906	RNURPQMTRDHCNM-UHFFFAOYSA-N	189.598	1.590	50	50	ADGA	in-vitro
N#C/C=C(\C(N)=O)c1ccccc1	15774508	ACSIXTNLSYCMDY-TWGQIWQCSA-N	172.187	1.079	50	50	ADGA	
COC(=O)C1CC(Cl)C1	85221064	PYLWYAGIWDJBMC-UHFFFAOYSA-N	148.589	1.177	50	50	ADGA	in-vitro
O=C(Cl)c1ccc2c(c1)OCCO2	4277234	QECXDXFCJKMZLA-UHFFFAOYSA-N	198.605	1.837	50	50	ADGA	in-vitro
C[C@H]1CCN(C(=O)CCl)[C@H](C)C1	51731604	MEOPKOOGJQCPLB-JGVFFNPUSA-N	189.686	1.872	50	50	ADGA	
CN1CC[C@@H](CBr)C1	67425286	XMDSIBKGPUQEBM-LURJTMIESA-N	178.073	1.333	50	50	ADGA	in-vitro
COc1nc(C)c(N=C=S)c(C)n1	146547648	GRVAGPSTCABKOI-UHFFFAOYSA-N	195.247	1.836	50	50	ADGA	
C[C@@H](Cl)C(=O)C1CCOCC1	259413633	SWVNUEQXKRURFU-ZCFIWIBFSA-N	176.643	1.609	50	50	ADGA	
CN(C)NC(=O)NC1CCCCC1	2170927	AGWFEHOSMCUSIB-UHFFFAOYSA-N	185.271	1.095	50	50	ADGA	
CC(C)[C@H](N=C=O)C(F)(F)F	85652860	RRVCQRINVGGJNY-YFKPBYRVSA-N	167.130	1.909	50	50	ADGA	
CCc1noc(CCl)n1	12505491	RHMCCYHKNUZCCU-UHFFFAOYSA-N	146.577	1.371	50	50	ADGA	in-vitro
O=C(CCl)Nc1ccccc1O	1603582	PLLWMLQTDMZVDE-UHFFFAOYSA-N	185.610	1.570	50	50	ADGA	in-vitro
CC(=O)N/N=C/c1ccc(C)cc1	1601366	OTXOLASULYVVKB-YRNVUSSQSA-N	176.219	1.465	50	50	ADGA	
ClCc1nnsc1Cl	2159417	DADXWROZAWLOFB-UHFFFAOYSA-N	169.036	1.930	50	50	ADGA	in-vitro
COC(=O)c1sccc1N=C=O	19737283	SKYDNLJVNFYBGY-UHFFFAOYSA-N	183.188	1.502	50	50	ADGA	in-vitro
CSc1ccc([Si](C)(C)O)cc1	169975210	NGXJYDAZNNHWAL-UHFFFAOYSA-N	198.363	1.813	50	50	ADGA	in-vitro
O=C=Nc1ccc(F)c([N+](=O)[O-])c1	2567940	KCHOHFPMTUPOJU-UHFFFAOYSA-N	182.110	1.701	50	50	ADGA	in-vitro
Cc1ccc([C@@H](O)C#N)cc1	8383160	KKGXJLAWLSJRGK-VIFPVBQESA-N	147.177	1.552	50	50	ADGA	in-vitro
S=C=Nc1ccccn1	1737031	WFJPRCMYUOOTNS-UHFFFAOYSA-N	136.179	1.816	50	50	ADGA	
C=C(C)C(=O)Cl	2040191	VHRYZQNGTZXDNX-UHFFFAOYSA-N	104.536	1.328	50	50	ADGA	
C[C@@H]1CCCN(C(=O)CCl)C1	3257961	JTARIAOLGBOKJF-SSDOTTSWSA-N	175.659	1.484	50	50	ADGA	in-vitro
CCn1ncc(C(=O)Cl)c1C	6125641	JXZDLGFZEAKOGB-UHFFFAOYSA-N	172.615	1.590	50	50	ADGA	in-vitro
C[C@]1(CCl)CN(C2CC2)C1=O	1535539044	FZDCOFJQRDYZAS-QMMMGPOBSA-N	173.643	1.236	50	50	ADGA	
CCO/C=C/C#N	1641626	HUPVIAINOSTNBJ-HWKANZROSA-N	97.117	1.060	50	50	ADGA	in-vitro
C[C@](Cl)(CCl)C(=O)O	2023484	LRGIIZXVSULULZ-BYPYZUCNSA-N	156.996	1.307	50	50	ADGA	in-vitro
C[C@H](Br)CC(=O)O	4291184	HAIUIAZIUDPZIE-VKHMYHEASA-N	167.002	1.245	50	50	ADGA	
C#C[C@H](C)Br	56960626	PYJVGTWBTIEAMV-BYPYZUCNSA-N	132.988	1.403	50	50	ADGA	
Cc1cc(CBr)no1	158681	ASGJFGPILHALRC-UHFFFAOYSA-N	176.013	1.878	50	50	ADGA	in-vitro
CC(C)I	2012814	FMKOJHQHASLBPH-UHFFFAOYSA-N	169.993	1.830	50	50	ADGA	
O=CC1(CCl)CCC1	306230233	KLAOGZIERWPFRS-UHFFFAOYSA-N	132.590	1.594	50	50	ADGA	
N#CC(=C=N)/C=C/C=C(C#N)C#N	136374118	APDZVOBDQFYHDY-OWOJBTEDSA-N	168.159	1.215	50	50	ADGA	
COC(=O)C1CC2(CC(Cl)C2)C1	725343298	ZLUUOZKJQXRPQF-UHFFFAOYSA-N	188.654	1.957	50	50	ADGA	
COc1ccc(CCN=C=O)cc1	2541508	ALSQLYQJAFUYNR-UHFFFAOYSA-N	177.203	1.574	50	50	ADGA	in-vitro
Cc1noc(CCl)n1	12463251	FYDQQEVRVKAASZ-UHFFFAOYSA-N	132.550	1.117	50	50	ADGA	in-vitro
CC(=O)c1cccc(N=C=O)c1	1756748	JASTZOAHAWBRLM-UHFFFAOYSA-N	161.160	1.857	50	50	ADGA	in-vitro
BrCC[C@@H]1COCCO1	168471598	HGRCYYVHIILPMN-ZCFIWIBFSA-N	195.056	1.187	50	50	ADGA	
O=C/C(=C\O)c1ccncc1	1529058	WCURBFWHPRKKRE-VMPITWQZSA-N	149.149	1.179	50	50	ADGA	
COC(/C=C/N(C)C)=C(C#N)C#N	19850953	YEUYKZLMAGACBX-SNAWJCMRSA-N	177.207	1.009	50	50	ADGA	in-vitro
CC1=C[C@@H](Cl)OC1=O	144529027	JPZFLPKQRFRZQB-BYPYZUCNSA-N	132.546	1.054	50	50	ADGA	
O=C=Nc1ccc(F)cc1F	164769	HNENEALJPWJWJY-UHFFFAOYSA-N	155.103	1.932	50	50	ADGA	in-vitro
Cc1ccn(CCCl)n1	9547120	AURQGZNPLSCBKR-UHFFFAOYSA-N	144.605	1.430	50	50	ADGA	in-vitro
CCOC(=O)/C(C#N)=C(\C)OCC	12359378	YKXFOGAYPIPTKF-BQYQJAHWSA-N	183.207	1.384	50	50	ADGA	
CCOC(=O)NNc1ccccc1	257205	NLKPMUCEBRRUOK-UHFFFAOYSA-N	180.207	1.760	50	50	ADGA	
BrCCn1cccn1	807146	PFSTUXCXMBDZRM-UHFFFAOYSA-N	175.029	1.278	50	50	ADGA	in-vitro
CCOC(=C(C#N)C#N)C1CC1	306229298	JDANSQVWWHKEHH-UHFFFAOYSA-N	162.192	1.734	50	50	ADGA	
C[C@]1(CCl)CN(C2CCC2)C1=O	1535642661	WVWBODOWNJNXHK-VIFPVBQESA-N	187.670	1.626	50	50	ADGA	
Cc1[nH]cnc1CCl	8614793	APZXPRHPPCTRHN-UHFFFAOYSA-N	130.578	1.457	50	50	ADGA	in-vitro
COC(=O)c1cc(C)sc1N=C=O	19737285	XIPRWOYTEWWUIZ-UHFFFAOYSA-N	197.215	1.810	50	50	ADGA	
CC1(C)[C@@H]2C=C(B(O)O)[C@]1(C)CC2	169745415	ZGDNWNBGFZOLLT-XVKPBYJWSA-N	180.056	1.381	50	50	ADGA	
CCC(=O)NNc1ccccc1	133140	HXAKXFPOKDRNCQ-UHFFFAOYSA-N	164.208	1.540	50	50	ADGA	in-vitro
O=C=Nc1cccc(N=C=O)c1	1603503	VGHSXKTVMPXHNG-UHFFFAOYSA-N	160.132	1.621	50	50	ADGA	
CC(=O)CCCCCl	2556912	CMDIDTNMHQUVPE-UHFFFAOYSA-N	134.606	1.985	50	50	ADGA	in-vitro
O=C=Nc1ccc([N+](=O)[O-])cc1	4262255	GFNKTLQTQSALEJ-UHFFFAOYSA-N	164.120	1.562	50	50	ADGA	in-vitro
COC(=O)CCCC(=O)Cl	1609557	JCAZSWWHFJVFPP-UHFFFAOYSA-N	164.588	1.095	50	50	ADGA	
CC1CCN(C(=O)[C@@H](C)Cl)CC1	3886977	RFQDAOADCODWCR-MRVPVSSYSA-N	189.686	1.872	50	50	ADGA	in-vitro
ClC[C@H]1CN[C@@H](c2ccccc2)O1	25628630	MYTJGIQZYJQZNI-VHSXEESVSA-N	197.665	1.912	50	50	ADGA	in-vitro
C[Si](C)(O)c1cccs1	169808141	UDIQRZJWIBRPFX-UHFFFAOYSA-N	158.298	1.153	50	50	ADGA	in-vitro
OB(O)Cc1cc(F)ccc1Cl	170000988	NZIILIXKNAVDGO-UHFFFAOYSA-N	188.394	1.034	50	50	ADGA	
O=C(Cl)c1ccoc1	2582853	BTUIFMCWPFMNRG-UHFFFAOYSA-N	130.530	1.659	50	50	ADGA	
BrCC#CC1CC1	98213358	SZPRIMCABZIBGR-UHFFFAOYSA-N	159.026	1.795	50	50	ADGA	in-vitro
CC(C)(CBr)C(=O)F	1534067590	HUDGTGSXGCDQGC-UHFFFAOYSA-N	183.020	1.904	50	50	ADGA	
CN1CCC[C@@H](CCl)C1	155399	FFOIFAAVWJZLFE-ZETCQYMHSA-N	147.649	1.567	50	50	ADGA	in-vitro
ClCCCn1cccn1	19092289	CJBKSGFNWDNDDV-UHFFFAOYSA-N	144.605	1.512	50	50	ADGA	in-vitro
C[C@H](CCCN=C=O)CN=C=O	100650928	AHBNSOZREBSAMG-MRVPVSSYSA-N	168.196	1.074	50	50	ADGA	
Cc1ccccc1CN=C=O	2568120	VNHPWTGETWKSLP-UHFFFAOYSA-N	147.177	1.831	50	50	ADGA	in-vitro
O=C(CCl)[C@@H]1NCc2ccccc21	263624898	UZXNFFQZTWYSME-SNVBAGLBSA-N	195.649	1.639	50	50	ADGA	
CCCOc1cccc(C(=O)NN)c1	2100473	VHLBQRWIRWVAKA-UHFFFAOYSA-N	194.234	1.079	50	50	ADGA	
OCc1ccc(CCl)cc1	2581133	OGALXJIOJZXBBP-UHFFFAOYSA-N	156.612	1.918	50	50	ADGA	in-vitro
N[C@@H](C(=O)Cl)c1ccccc1	19701742	MEAZEHJUPLREOQ-SSDOTTSWSA-N	169.611	1.452	50	50	ADGA	in-vitro
O=C1CCCC[C@@H]1Br	22003201	KDXYEWRAWRZXFT-YFKPBYRVSA-N	177.041	1.893	50	50	ADGA	in-vitro
C[C@H]1C[C@@H](C(=O)CCl)CO1	161898433	PSHBNNYDPZWVMG-NTSWFWBYSA-N	162.616	1.219	50	50	ADGA	
ClCc1cscn1	2566814	QKWSLYINUYKIRF-UHFFFAOYSA-N	133.603	1.882	50	50	ADGA	investigational
CCOC(=O)OC(=O)c1ccccc1	100053646	WGJPBPVBXAHACG-UHFFFAOYSA-N	194.186	2.000	50	50	ADGA	
O=C(CCl)NC1CCCCC1	58784	RLFIWYGMZQJEFO-UHFFFAOYSA-N	175.659	1.674	50	50	ADGA	in-vitro
C=CCI	1561507	HFEHLDPGIKPNKL-UHFFFAOYSA-N	167.977	1.607	50	50	ADGA	
ClCCO/N=C\c1ccncc1	43761440	WRDHOGGJVDIQAU-XFFZJAGNSA-N	184.626	1.671	50	50	ADGA	
CC(=O)CCBr	88189964	HVVXCLMUSGOZNO-UHFFFAOYSA-N	151.003	1.360	50	50	ADGA	in-vitro
CCN(CC)C(=O)[C@H](F)Cl	158429	JCRDJKCRGITHDO-YFKPBYRVSA-N	167.611	1.389	50	50	ADGA	in-vitro
O=C(Cl)OCCOC(=O)Cl	2015537	FMACOGSACRRIMK-UHFFFAOYSA-N	186.978	1.737	50	50	ADGA	
OCCCCBr	2560614	SIJLYRDVTMMSIP-UHFFFAOYSA-N	153.019	1.154	50	50	ADGA	in-vitro
CC(C)NC(=O)[C@@H](C)Cl	3491367	NVIZBBOTWUFFLR-RXMQYKEDSA-N	149.621	1.138	50	50	ADGA	in-vitro
[C-]#[N+][C@H](C)CC	95686706	WMMGIBWFZLSMHE-RXMQYKEDSA-N	83.134	1.704	50	50	ADGA	in-vitro
CC1CCN(C(=O)CCCl)CC1	5645260	DGTNYUXFSQHLEP-UHFFFAOYSA-N	189.686	1.874	50	50	ADGA	in-vitro
COc1ccc([C@@H](O)C#N)cc1OC	85547184	SFIAWXDEIAXFOS-QMMMGPOBSA-N	193.202	1.261	50	50	ADGA	
COCCBr	1627348	YZUPZGFPHUVJKC-UHFFFAOYSA-N	138.992	1.028	50	50	ADGA	in-vitro
C[C@H](CCl)N1CCCC1	21953312	YZSFPUQIKOUVRQ-SSDOTTSWSA-N	147.649	1.710	50	50	ADGA	in-vitro
F[C@@H]1C[C@@H]1Br	169725077	QGUCACBCRXRFMI-STHAYSLISA-N	138.967	1.492	50	50	ADGA	
O=C=NCc1cccc(C(=O)O)c1	757189956	WXVXQNCQNLFLNX-UHFFFAOYSA-N	177.159	1.221	50	50	ADGA	
CSc1nc(CCl)cc(=O)[nH]1	3357030	XJZYFWNWTOAHTR-UHFFFAOYSA-N	190.655	1.231	50	50	ADGA	in-vitro
CCOC(=O)N/N=C/c1ccco1	171997	GMRMMUTUDIBSAW-RMKNXTFCSA-N	182.179	1.360	50	50	ADGA	
N#C/C=C(/C(N)=O)c1ccccc1	34367954	ACSIXTNLSYCMDY-RMKNXTFCSA-N	172.187	1.079	50	50	ADGA	
CCOC(=O)c1cccnc1CCl	39414105	PXJWOQNJCGKGAT-UHFFFAOYSA-N	199.637	1.997	50	50	ADGA	in-vitro
COC(C)(C)CBr	67176116	NBLDQRVLOJJCCJ-UHFFFAOYSA-N	167.046	1.806	50	50	ADGA	in-vitro
C[C@@H](Cl)C#N	2140888	JNAYPRPPXRWGQO-GSVOUGTGSA-N	89.525	1.137	50	50	ADGA	in-vitro
S=C=NCCCCl	2390117	ZGFOBQSQLJDLKV-UHFFFAOYSA-N	135.619	1.718	50	50	ADGA	
CC1=CC[C@H]2C(=O)OC(=O)[C@H]2C1	100014826	OEMSKMUAMXLNKL-RQJHMYQMSA-N	166.176	1.042	50	50	ADGA	in-vitro
CCOC(=O)Cl	2034866	RIFGWPKJUGCATF-UHFFFAOYSA-N	108.524	1.382	50	50	ADGA	in-vitro
O=C(CBr)c1ccco1	2525565	UIALGUXSAGHRLD-UHFFFAOYSA-N	189.008	1.857	50	50	ADGA	in-vitro
CC(C)=C[C@H]1[C@H](C(=O)NN)C1(C)C	3267881	ONNOJEVCFHFAQR-JGVFFNPUSA-N	182.267	1.215	50	50	ADGA	in-vitro
C[Si](C)(C)O[C@]1(C#N)CCOC1	203420191	SHNRYATTWBZSAH-QMMMGPOBSA-N	185.299	1.521	50	50	ADGA	
N#CC1=C(C#N)C(=C=N)C=C1	367601907	PXZMPMVPTFNJLI-UHFFFAOYSA-N	141.133	1.075	50	50	ADGA	
C[S@@](=O)CCCCN=C=S	3875035	SUVMJBTUFCVSAD-JTQLQIEISA-N	177.294	1.248	50	50	ADGA	endogenous,in-man
O=C(Cl)c1coc(C2CC2)n1	217040959	LCODNNJHVUQWPY-UHFFFAOYSA-N	171.583	1.931	50	50	ADGA	
NNC(=O)c1cc2c(s1)CCCC2	2536926	SDFUELDJXIFNSG-UHFFFAOYSA-N	196.275	1.230	50	50	ADGA	in-vitro
CCOC(=O)C(C#N)=Cc1ccco1	1857524466	MWOUIHHHTGARFQ-UHFFFAOYSA-N	191.186	1.750	50	50	ADGA	
NC(=O)NN=C1CCCCCCC1	4582474	VVZRTXGIBUIDGP-UHFFFAOYSA-N	183.255	1.755	50	50	ADGA	
COc1cc(N)c(N)c(SC#N)c1	39315682	QORDBEUMBHJPQQ-UHFFFAOYSA-N	195.247	1.433	50	50	ADGA	
O=C=Nc1cncc(N2CCCC2)c1	536950645	JWTZXVVDEOAPLG-UHFFFAOYSA-N	189.218	1.649	50	50	ADGA	
CCOC(=O)[C@H](C)Cl	1605305	JEAVBVKAYUCPAQ-BYPYZUCNSA-N	136.578	1.177	50	50	ADGA	
O=C/C=C/c1cccnc1	12360000	FLPQTOXLAPFNMR-DUXPYHPUSA-N	133.150	1.294	50	50	ADGA	in-vitro
CCN(CC)CCCl	1577143	YMDNODNLFSHHCV-UHFFFAOYSA-N	135.638	1.567	50	50	ADGA	in-vitro
O=C1CCCC[C@H]1Cl	3860267	CCHNWURRBFGQCD-RXMQYKEDSA-N	132.590	1.737	50	50	ADGA	
O=C=NCc1ccc2c(c1)OCO2	11802368	RIUNOJGBBOBVDE-UHFFFAOYSA-N	177.159	1.251	50	50	ADGA	
ClCc1cnco1	34525964	UJLHZLUVPVJDQI-UHFFFAOYSA-N	117.535	1.413	50	50	ADGA	in-vitro
OB(O)Cc1ccc2ccccc2c1	170001093	FJZYKRAQRGAWGX-UHFFFAOYSA-N	186.019	1.394	50	50	ADGA	
N#CC1=Cc2ccccc2OC1	1388073	NQOLOKKZYCSJRL-UHFFFAOYSA-N	157.172	1.986	50	50	ADGA	in-vitro
CCCBr	2012917	CYNYIHKIEHGYOZ-UHFFFAOYSA-N	122.993	1.791	50	50	ADGA	in-vitro
C[C@H]1CCCCN1C(=O)CCl	3266423	WCZCFIKPRBDVOM-ZETCQYMHSA-N	175.659	1.626	50	50	ADGA	in-vitro
CCN(CC)C(=O)[C@@H](Cl)C(C)=O	5649655	SEWWCLPPLUYJOT-ZETCQYMHSA-N	191.658	1.051	50	50	ADGA	in-vitro
C/C(=N\NC(N)=O)c1cccs1	12368603	VYCCHDWALWBGJU-WEVVVXLNSA-N	183.236	1.140	50	50	ADGA	
S=C=NC1CCOCC1	36319898	VMLNCTOKRLKLEK-UHFFFAOYSA-N	143.211	1.268	50	50	ADGA	in-vitro
O=C(CCl)C(Cl)Cl	2040190	ZWILTCXCTVMANU-UHFFFAOYSA-N	161.415	1.598	50	50	ADGA	
C/C=C/C(=O)Cl	2242606	RJUIDDKTATZJFE-NSCUHMNNSA-N	104.536	1.328	50	50	ADGA	in-vitro
CC(C)(C)NNC(=O)OC(C)(C)C	6262572	JQGJHICBSSSEGT-UHFFFAOYSA-N	188.271	1.814	50	50	ADGA	in-vitro
CC(C)(C)OC(=O)N1CC=C(C#N)C1	147509231	BPSATPNFHCGTPJ-UHFFFAOYSA-N	194.234	1.687	50	50	ADGA	
COCCCN=C=S	2164238	UKVFWFDXYBLOLU-UHFFFAOYSA-N	131.200	1.126	50	50	ADGA	in-vitro
O=[S@](CCl)c1ccccc1	2584372	WCUSVVDFUIMPKY-JTQLQIEISA-N	174.652	1.991	50	50	ADGA	
S=C=Nc1cccnc1	3132538	VMSZFBSYWXMXRF-UHFFFAOYSA-N	136.179	1.816	50	50	ADGA	in-vitro
O=CC1=CCCCC1	4977523	OANSOJSBHVENEI-UHFFFAOYSA-N	110.156	1.686	50	50	ADGA	in-vitro
CC(C)C[C@H](N)C(=O)CCl	1731934	PMNJWFVAVFZNFE-LURJTMIESA-N	163.648	1.168	50	50	ADGA	in-vitro
O=C=Nc1ccc(F)c(F)c1	2539239	YBWJVFMNWMLZEN-UHFFFAOYSA-N	155.103	1.932	50	50	ADGA	in-vitro
CCOC(=O)/C(C#N)=C/c1ccc[nH]1	2555886	JJTFAXVYCAUFPP-SOFGYWHQSA-N	190.202	1.485	50	50	ADGA	
C/C=C/C(=O)N(N)c1ccccc1	757126521	HJURYXRRSVRPGL-QHHAFSJGSA-N	176.219	1.469	50	50	ADGA	
CCOC(=O)CCCl	1648267	ZCLGVXACCAZJOX-UHFFFAOYSA-N	136.578	1.178	50	50	ADGA	in-vitro
O=C=NCc1ccccc1	1708235	YDNLNVZZTACNJX-UHFFFAOYSA-N	133.150	1.522	50	50	ADGA	in-vitro
COC(=O)c1coc([C@@H](C)Cl)n1	521398909	BEMAPYWURFOIHP-SCSAIBSYSA-N	189.598	1.761	50	50	ADGA	in-vitro
NC(=O)c1cccc(CCl)c1	164278	OOYATKQQGVPYQR-UHFFFAOYSA-N	169.611	1.524	50	50	ADGA	in-vitro
COC(=O)NC(C#N)=C(Cl)Cl	3124287	KNFJFQAWNRLBMU-UHFFFAOYSA-N	195.005	1.513	50	50	ADGA	
C[C@@H](CCl)N1CCCC1	21953309	YZSFPUQIKOUVRQ-ZETCQYMHSA-N	147.649	1.710	50	50	ADGA	in-vitro
O=C(CCCl)OC(=O)CCCl	100508580	UQNMBHOXSQYAAC-UHFFFAOYSA-N	199.033	1.314	50	50	ADGA	
N#CC(C(=O)O)=C1CCCC1	3163271	CHVYPNKNVRSUIR-UHFFFAOYSA-N	151.165	1.465	50	50	ADGA	
CCCS(=O)(=O)CCCl	4524370	KPISBZGMRZHHIG-UHFFFAOYSA-N	170.661	1.050	50	50	ADGA	in-vitro
CC[C@H](C)[C@@H](N=C=S)C(=O)O	757186257	BPZIDJNTUHMIBS-NTSWFWBYSA-N	173.237	1.589	50	50	ADGA	
COc1cccc(CN=C=O)c1	5019715	QWGAJMDRYUIPIT-UHFFFAOYSA-N	163.176	1.531	50	50	ADGA	in-vitro
O=C(O)C1(CCCl)CC1	306483934	QQKXOYGRDLQEST-UHFFFAOYSA-N	148.589	1.480	50	50	ADGA	
O=C1CCC[C@@H]1Cl	2031398	AXDZFGRFZOQVBV-BYPYZUCNSA-N	118.563	1.347	50	50	ADGA	in-vitro
O=C(O)[C@@H](F)C(Cl)Cl	3121681	OUXGTHAGGUKKIP-SFOWXEAESA-N	160.959	1.213	50	50	ADGA	
ClCc1nc(-c2ccccn2)no1	8983606	JMMBCYRZDCWVIB-UHFFFAOYSA-N	195.609	1.870	50	50	ADGA	in-vitro
CCOC(=O)C(C#N)=C(C)C	409368	PZMDAADKKAXROL-UHFFFAOYSA-N	153.181	1.409	50	50	ADGA	in-vitro
OCCCCCCl	1587855	DCBJCKDOZLTTDW-UHFFFAOYSA-N	122.595	1.388	50	50	ADGA	in-vitro
O=C=Nc1cc(F)cc(F)c1	2389320	WUCCJYOIAJTFFQ-UHFFFAOYSA-N	155.103	1.932	50	50	ADGA	in-vitro
[C-]#[N+]CCc1ccccn1	95686688	ZSLWJHMTSMMGKU-UHFFFAOYSA-N	132.166	1.543	50	50	ADGA	
C=C(C=O)[Si](C)(C)C	169919263	MDCTXSOXYFLCPE-UHFFFAOYSA-N	128.247	1.619	50	50	ADGA	
CCCN(N)C(=O)N(CC)CC	220755993	NNHXRJIRFNGTIS-UHFFFAOYSA-N	173.260	1.034	50	50	ADGA	
CCOCCOC(=O)CCCl	230613879	SBQPESKWLVDSLT-UHFFFAOYSA-N	180.631	1.195	50	50	ADGA	
Cc1oncc1C(=O)Cl	2524899	ZKAQPVQEYCFRTK-UHFFFAOYSA-N	145.545	1.362	50	50	ADGA	in-vitro
NC1CCC(Br)CC1	34067073	JJSYJYVKPGBOAK-UHFFFAOYSA-N	178.073	1.651	50	50	ADGA	in-vitro
CCOC(CCl)OCC	1586741	OVXJWSYBABKZMD-UHFFFAOYSA-N	152.621	1.624	50	50	ADGA	
CC(C)N=C=S	1841344	VHBFEIBMZHEWSX-UHFFFAOYSA-N	101.174	1.498	50	50	ADGA	biogenic,in-vitro
N#CCc1ccc(N=C=O)cc1	2509913	DFMDTDBDIAZYNT-UHFFFAOYSA-N	158.160	1.720	50	50	ADGA	
Cc1nn(C)c(C)c1N=C=O	4277281	LFXTVSHXGKVTQV-UHFFFAOYSA-N	151.169	1.004	50	50	ADGA	in-vitro
ClCCCl	8220695	WSLDOOZREJYCGB-UHFFFAOYSA-N	98.960	1.464	50	50	ADGA	endogenous,in-man
O=C(Cl)c1ccc2[nH]ncc2c1	169725968	FWAGXQJPKKLZRQ-UHFFFAOYSA-N	180.594	1.942	50	50	ADGA	
CC(=O)O[C@@H]1[C@H]2CC[C@H]1[C@H](Cl)C2	254628743	FLVGIVYKWBKLOD-RBXMUDONSA-N	188.654	1.955	50	50	ADGA	
CCCC(=O)N(N)c1ccccn1	757126948	IWCLLRLKRFVPOW-UHFFFAOYSA-N	179.223	1.088	50	50	ADGA	
O=C/C=C/c1cccc([N+](=O)[O-])c1	1686106	JKTVNBZTQKQRSH-DUXPYHPUSA-N	177.159	1.807	50	50	ADGA	in-vitro
CCOC(=O)C(Cl)Cl	1866955	IWYBVQLPTCMVFO-UHFFFAOYSA-N	156.996	1.353	50	50	ADGA	in-vitro
O=C=Nc1cnccc1Cl	242495930	GTGSCCFGFIPCOA-UHFFFAOYSA-N	154.556	1.702	50	50	ADGA	
N#C/C=C\C=C\C#N	16927513	QLQYLCRMTTXKHS-HSFFGMMNSA-N	104.112	1.146	50	50	ADGA	
CC(C)[C@@H](Br)C(=O)O	162627	UEBARDWJXBGYEJ-SCSAIBSYSA-N	181.029	1.491	50	50	ADGA	in-vitro
CC(C)(C)OC(=O)CBr	164817	BNWCETAHAJSBFG-UHFFFAOYSA-N	195.056	1.723	50	50	ADGA	in-vitro
CC(=O)N/N=C/C=C/c1ccccc1	1754157	SSSRDGHLKUBCCK-LRELXJSQSA-N	188.230	1.822	50	50	ADGA	
COc1cc(OC)nc(CCl)n1	2564879	BWCCPOQIMGGGQX-UHFFFAOYSA-N	188.614	1.233	50	50	ADGA	in-vitro
C/C=C(\C)C(=O)Cl	2570159	TUNLYEHIVPWOHK-ONEGZZNKSA-N	118.563	1.718	50	50	ADGA	
CC1=CCCC[C@@H]1/C(C)=N/NC(N)=O	4831069	WFIODWHLCXPNDG-KWINOFQJSA-N	195.266	1.777	50	50	ADGA	
COC(=O)/C(C#N)=C/c1ccccc1	36592	XLNFLJOWTRDNCX-JXMROGBWSA-N	187.198	1.767	50	50	ADGA	
N#C/C(=C\c1ccccc1)C(N)=O	132702	SKGACPGKMWWAIG-RMKNXTFCSA-N	172.187	1.079	50	50	ADGA	
O=C=Nc1ccc(F)cc1[N+](=O)[O-]	4262416	CPPNERLQTDSECZ-UHFFFAOYSA-N	182.110	1.701	50	50	ADGA	
[N-]=[N+]=Nc1ccc(C(=O)NN)cc1	15020109	YRLKXQVDEQEYSN-UHFFFAOYSA-N	177.167	1.232	50	50	ADGA	in-vitro
O=C=Nc1ccsc1	158759	PVIZQOWWCLBJES-UHFFFAOYSA-N	125.152	1.715	50	50	ADGA	in-vitro
CC(C)CCNC(=O)CCl	3267914	GFWKKBRUDMMGRH-UHFFFAOYSA-N	163.648	1.388	50	50	ADGA	
O=C1CCCC(=O)C1Br	100024325	UBUJDMSDEQBNTG-UHFFFAOYSA-N	191.024	1.072	50	50	ADGA	
OB(O)/C=C\c1ccc(Cl)cc1	195819194	HWSDRAPTZRYXHN-WAYWQWQTSA-N	182.415	1.365	50	50	ADGA	in-vitro
OCCCCOCCCCCl	196355799	CXKCWCNIXHOQKX-UHFFFAOYSA-N	180.675	1.795	50	50	ADGA	
O=C(O)[C@@H]1CC[C@H](Cl)N[C@H]1Cl	261507345	HPEATWHRNZPORO-UOWFLXDJSA-N	198.049	1.200	50	50	ADGA	
CC(C)OC(=O)CCCl	1720172	YPAMSUOJRFMSIA-UHFFFAOYSA-N	150.605	1.567	50	50	ADGA	in-vitro
BrCC[C@H]1CCCCN1	6678052	UISQNTXFRUUKBZ-SSDOTTSWSA-N	192.100	1.914	50	50	ADGA	in-vitro
ICC1COC1	79673908	IVGHNOLTTATVRF-UHFFFAOYSA-N	198.003	1.068	50	50	ADGA	in-vitro
CC1=C(C)C[C@H]2C(=O)OC(=O)[C@H]2C1	100002512	UJYUDTPLHOZSGT-OCAPTIKFSA-N	180.203	1.432	50	50	ADGA	biogenic,in-vitro
O=C1OC(=O)[C@]23CC=CC[C@]12CCC3	101045320	WDODBMCCVSCIFF-PHIMTYICSA-N	192.214	1.577	50	50	ADGA	
COC(=O)NNCCc1ccccc1	1843360	LUROCQZMMCVXIA-UHFFFAOYSA-N	194.234	1.090	50	50	ADGA	
BrCC[C@H]1CO1	4521282	ZKODPGZNBMIZFX-BYPYZUCNSA-N	151.003	1.170	50	50	ADGA	in-vitro
COCCI	1699870	SZCAORBAQHOJQI-UHFFFAOYSA-N	185.992	1.068	50	50	ADGA	in-vitro
Cn1cccc1C(=O)CCl	3394016	XOKIPANBKVPEEZ-UHFFFAOYSA-N	157.600	1.447	50	50	ADGA	in-vitro
[C-]#[N+]C[Si](C)(C)C	169876352	OLSTVZKPVGMQKB-UHFFFAOYSA-N	113.236	1.783	50	50	ADGA	
O=C(CCl)NCc1cccs1	2157872	QCBIGIIQNNEGTC-UHFFFAOYSA-N	189.667	1.603	50	50	ADGA	in-vitro
O=C(Cl)CCN1CCCCC1=O	216625313	OJHDOLRHGKTSFB-UHFFFAOYSA-N	189.642	1.154	50	50	ADGA	
C[C@@H](Cl)C(Cl)(Cl)C(O)O	2041289	QVYLNOUOIXTUGA-UWTATZPHSA-N	193.457	1.098	50	50	ADGA	
CCNC(=O)NNc1ccccc1	71773009	LWTAMHNNFFPYKX-UHFFFAOYSA-N	179.223	1.333	50	50	ADGA	
Cc1cc([N+](=O)[O-])ccc1N=C=O	4978021	FZCFUPBIPMLIPI-UHFFFAOYSA-N	178.147	1.871	50	50	ADGA	
O=C(Cl)OCCCF	169795624	SXCYKLJWVLQISW-UHFFFAOYSA-N	140.541	1.721	50	50	ADGA	
N#C/C(=C\c1cccs1)C(=O)O	101212	QYGBYAQGBVHMDD-GQCTYLIASA-N	179.200	1.740	50	50	ADGA	in-vitro
CN1C(=O)/C(=C\C#N)c2ccccc21	3130266	VEZMWCWWCZNZEI-TWGQIWQCSA-N	184.198	1.570	50	50	ADGA	
Cc1oc(=O)oc1CBr	22005661	GWFALVUXAGYMHR-UHFFFAOYSA-N	192.996	1.436	50	50	ADGA	in-vitro
CC1(C(=O)Cl)CC1	40448000	GTDXPJJHRWOFDI-UHFFFAOYSA-N	118.563	1.552	50	50	ADGA	in-vitro
NCc1ccc(CCl)cc1	2524607	HTRVZYIRGNFKCB-UHFFFAOYSA-N	155.628	1.884	50	50	ADGA	in-vitro
COc1ccc([Si](C)(C)OC)cc1	169744956	NYZIQYZVZFTFBF-UHFFFAOYSA-N	196.322	1.754	50	50	ADGA	in-vitro
CC(C)c1cc(Cl)ccc1B(O)O	203861295	JYNSZJKOGVAOMZ-UHFFFAOYSA-N	198.458	1.143	50	50	ADGA	
NNC(=O)c1cc2ccccc2s1	152773	ZXKPFIRPUUAAPQ-UHFFFAOYSA-N	192.243	1.505	50	50	ADGA	in-vitro
CC1(CBr)OCCO1	1657235	LADSNESNVGBQKO-UHFFFAOYSA-N	181.029	1.144	50	50	ADGA	
Cn1cc(N=C=S)cn1	2537532	MTXQEKCAXHBISK-UHFFFAOYSA-N	139.183	1.154	50	50	ADGA	in-vitro
CN(C(=O)CBr)C1CC1	82506295	GEJLORJRCZILIU-UHFFFAOYSA-N	192.056	1.002	50	50	ADGA	in-vitro
C/C=C/C(=O)N(N)CC1CCC1	757131447	KPUODPTWIIRBJX-DUXPYHPUSA-N	168.240	1.065	50	50	ADGA	
N#CC(C(=O)O)=C1CCCCC1	156454	KMAMEGWTNNOKOE-UHFFFAOYSA-N	165.192	1.855	50	50	ADGA	in-vitro
CC[C@@H](Br)C(=O)N(C)C	33506450	NNWWOIPEHSLORU-RXMQYKEDSA-N	194.072	1.248	50	50	ADGA	in-vitro
CCN1CC(CCl)(CCl)C1=O	1535644455	IQUOQDMXBNEWTC-UHFFFAOYSA-N	196.077	1.313	50	50	ADGA	
CN(C)c1ccc(/C=C/C=O)cc1	1691033	RUKJCCIJLIMGEP-ONEGZZNKSA-N	175.231	1.965	50	50	ADGA	in-vitro
CCCI	2012813	PVWOIHVRPOBWPI-UHFFFAOYSA-N	169.993	1.831	50	50	ADGA	in-vitro
O=C(Cl)[C@@H]1COc2ccccc2O1	4255458	UPCGTFBXZKCPOT-QMMMGPOBSA-N	198.605	1.592	50	50	ADGA	in-vitro
CCN(C)C(=O)[C@@H](C)Br	19092805	FVNKDGISNDDCFU-RXMQYKEDSA-N	194.072	1.248	50	50	ADGA	in-vitro
OB(O)CCCc1ccc(Cl)cc1	170000901	DIRZUFFLDCNKQT-UHFFFAOYSA-N	198.458	1.745	50	50	ADGA	
CCCCN(N)C(=O)CC(C)C	140193103	VFLOTEYSXJTIKJ-UHFFFAOYSA-N	172.272	1.535	50	50	ADGA	
O=C1C[C@@H](c2ccc(F)cc2)C(=O)O1	100564425	WARUQKOWYKHXOY-QMMMGPOBSA-N	194.161	1.383	50	50	ADGA	in-vitro
NC(=O)[C@H](Cl)c1ccccc1	1594674	FJEOFVLOXGUWBH-SSDOTTSWSA-N	169.611	1.452	50	50	ADGA	in-vitro
O=C(Cl)OCCF	2040572	FOHSVPIFZASOED-UHFFFAOYSA-N	126.514	1.331	50	50	ADGA	
Cc1cccc(CN=C=O)c1	2568121	JCUQBSLBFAVVOS-UHFFFAOYSA-N	147.177	1.831	50	50	ADGA	in-vitro
O=C(Cl)CC1CCOCC1	12370812	JOMCRTRTXWWINA-UHFFFAOYSA-N	162.616	1.569	50	50	ADGA	in-vitro
[C-]#[N+]CC(F)F	213524393	ZSEJLELCCJQLBU-UHFFFAOYSA-N	91.060	1.171	50	50	ADGA	
CC1(C)C[C@@H](CBr)O1	95630824	CHTYHEKKBRVRJY-YFKPBYRVSA-N	179.057	1.949	50	50	ADGA	
[C-]#[N+]Cc1ccncc1	95686588	MCYOVNZPMYQFTF-UHFFFAOYSA-N	118.139	1.501	50	50	ADGA	
C/C=C/C(=O)N(N)C(C)(C)C	757128010	OUWGKBXKUSHQCK-AATRIKPKSA-N	156.229	1.063	50	50	ADGA	
O=C=Nc1ccccc1	1620980	DGTNSSLYPYDJGL-UHFFFAOYSA-N	119.123	1.654	50	50	ADGA	in-vitro
CCOC(=O)[C@H](CC)SC#N	2166663	HEPMAEPDRGEVFP-LURJTMIESA-N	173.237	1.542	50	50	ADGA	
NC(=O)N/N=C1\CC[C@H]2CCC[C@H]1C2	100496696	RGGLASWWZWZVPR-FINVEZQKSA-N	195.266	1.611	50	50	ADGA	
O=S(Cl)Cl	245189242	FYSNRJHAOHDILO-UHFFFAOYSA-N	118.972	1.043	50	50	ADGA	in-vitro
O=C=NCCc1ccccc1F	2526522	CWAAEUQHLYIEBC-UHFFFAOYSA-N	165.167	1.704	50	50	ADGA	in-vitro
ClCc1c[nH]cn1	15894707	HCGYTFXTHWTYFK-UHFFFAOYSA-N	116.551	1.149	50	50	ADGA	in-vitro
CN1CC[C@](O)(C#N)[C@H]2CCCC[C@@H]21	100304307	GVDZRQHSHKJYSY-DCAQKATOSA-N	194.278	1.135	50	50	ADGA	
O=C1CC2(CCC2)CC(=O)O1	165597511	XSOIZQICNFHCQD-UHFFFAOYSA-N	154.165	1.020	50	50	ADGA	
CCCCCNC(=O)CCl	1586534	IKXRITWWKPLPOD-UHFFFAOYSA-N	163.648	1.532	50	50	ADGA	in-vitro
Cc1cccc(N=C=O)c1	1845941	CPPGZWWUPFWALU-UHFFFAOYSA-N	133.150	1.962	50	50	ADGA	in-vitro
O=C(CCCl)Nc1nccs1	2424386	MHWVBJWYICRJIZ-UHFFFAOYSA-N	190.655	1.711	50	50	ADGA	in-vitro
N#Cc1ccc2nc(CCl)cn2c1	85344492	TVHZJWABGHPMQH-UHFFFAOYSA-N	191.621	1.945	50	50	ADGA	in-vitro
CCCCN(N)C(=O)c1ccccc1	142051354	GZMBSNBBQXLNOJ-UHFFFAOYSA-N	192.262	1.803	50	50	ADGA	
CCNc1nc(CCl)cs1	390822145	LAMMCIVTELJYIN-UHFFFAOYSA-N	176.672	2.314	50	50	ADGA	
CC(=O)CCCCl	1586735	XVRIEWDDMODMGA-UHFFFAOYSA-N	120.579	1.594	50	50	ADGA	in-vitro
CCO[C@@H](Cl)CCl	4521382	NNBUKAPOVBEMNI-SCSAIBSYSA-N	143.013	1.827	50	50	ADGA	
CC(C)(C)N=C=S	2034614	ZFWFRTVIIMTOLY-UHFFFAOYSA-N	115.201	1.888	50	50	ADGA	in-vitro
CC(=O)OC[C@H](C)CBr	34120444	DRKUTLXLSVFBAW-RXMQYKEDSA-N	195.056	1.581	50	50	ADGA	in-vitro
CSCCl	95738311	JWMLCCRPDOIBAV-UHFFFAOYSA-N	96.582	1.546	50	50	ADGA	in-vitro
C[C@H](C(=O)Cl)[C@H](C)C(=O)Cl	101020514	VZURCUDRBDOEMA-IMJSIDKUSA-N	183.034	1.789	50	50	ADGA	
CCCCl	2034871	SNMVRZFUUCLYTO-UHFFFAOYSA-N	78.542	1.635	50	50	ADGA	in-vitro
S=C=NC1CC1	2168469	JGFBQFKZKSSODQ-UHFFFAOYSA-N	99.158	1.252	50	50	ADGA	in-vitro
BrCc1ccccn1	2387255	OFPWMRMIFDHXFE-UHFFFAOYSA-N	172.025	1.977	50	50	ADGA	in-vitro
C[C@H](Br)C(=O)C1CC1	39054938	NPNNSQQYZVWPMG-BYPYZUCNSA-N	177.041	1.749	50	50	ADGA	in-vitro
C[C@]12CCCC[C@H]1C(=O)OC2=O	64633508	VYKXQOYUCMREIS-RCOVLWMOSA-N	168.192	1.266	50	50	ADGA	in-vitro
CC(C)c1cc(B(O)O)ccc1Cl	307530765	ROHMHPJGRFWVPN-UHFFFAOYSA-N	198.458	1.143	50	50	ADGA	
CCCOC(=O)CCl	1591778	QJZNRCWAXUGABH-UHFFFAOYSA-N	136.578	1.178	50	50	ADGA	
N#CC=C1CCOCC1	15021372	XITDIIYCZBJKTM-UHFFFAOYSA-N	123.155	1.247	50	50	ADGA	in-vitro
C[S@@](=O)/C=C/CCN=C=S	29466069	QKGJFQMGPDVOQE-GFAPAMAISA-N	175.278	1.372	50	50	ADGA	endogenous,in-man
CCCCCCC/C=C/B(O)O	169872171	QQYXRMSFSNQEBV-CMDGGOBGSA-N	170.061	1.915	50	50	ADGA	
COC(=O)CCCCCN=C=O	2524694	GDUIXXVCMDFRFQ-UHFFFAOYSA-N	171.196	1.056	50	50	ADGA	in-vitro
COC(OC)/C(C)=C/C#N	39383638	VCEORIKGLMGDRB-GQCTYLIASA-N	141.170	1.075	50	50	ADGA	
C[C@@H]1CCCN(C(=O)CCCl)C1	5528013	ULKRTQFQKRYNJA-MRVPVSSYSA-N	189.686	1.874	50	50	ADGA	in-vitro
ClCc1noc(C2CC2)n1	19090180	VIIBOHRJBXNITD-UHFFFAOYSA-N	158.588	1.686	50	50	ADGA	in-vitro
CC(C)C(=O)[C@H](C)Br	39257185	MLYRFDXHQSQCKA-YFKPBYRVSA-N	179.057	1.995	50	50	ADGA	
O=C(O)[C@H]1[C@H]2C[C@H]3[C@@H]([C@@H]2Cl)[C@H]31	254397316	CUKQVVIKFMEADY-XQCVOTFFSA-N	172.611	1.190	50	50	ADGA	
CCN(CC)C(=O)[C@@H](F)Cl	158428	JCRDJKCRGITHDO-RXMQYKEDSA-N	167.611	1.389	50	50	ADGA	in-vitro
CC(C)CCl	2036754	QTBFPMKWQKYFLR-UHFFFAOYSA-N	92.569	1.881	50	50	ADGA	
O=C(Cl)c1ccno1	2170053	NASLINFISOTVJJ-UHFFFAOYSA-N	131.518	1.054	50	50	ADGA	in-vitro
Cc1cc(C(=O)Cl)n(C)n1	2570668	ZIAPGUFDEJWQHC-UHFFFAOYSA-N	158.588	1.108	50	50	ADGA	in-vitro
CC[C@H](C)N=C=S	3882605	TUFJIDJGIQOYFY-YFKPBYRVSA-N	115.201	1.888	50	50	ADGA	biogenic,in-vitro
CC(C)OCCBr	3887041	KYKUZTBLYLKPIT-UHFFFAOYSA-N	167.046	1.806	50	50	ADGA	in-vitro
O=C(CCl)[C@H]1NCc2ccccc21	263624897	UZXNFFQZTWYSME-JTQLQIEISA-N	195.649	1.639	50	50	ADGA	
BrCc1c[nH]cn1	8614801	HYFUIKONZIAHFT-UHFFFAOYSA-N	161.002	1.305	50	50	ADGA	
Cc1nonc1CBr	62152180	FLEQPQKCOOUUOW-UHFFFAOYSA-N	177.001	1.273	50	50	ADGA	in-vitro
CCCC(=O)OCCl	2559058	BDPZFQLKFUONAG-UHFFFAOYSA-N	136.578	1.526	50	50	ADGA	in-vitro
CCn1cc(Cl)c(C(=O)Cl)n1	6125744	GXOZMDPGCFNXGD-UHFFFAOYSA-N	193.033	1.935	50	50	ADGA	in-vitro
S=C=NC1CCC1	47478168	TYBYIZTZTUDQCB-UHFFFAOYSA-N	113.185	1.642	50	50	ADGA	in-vitro
Cc1cc(CCl)[nH]n1	65288525	KEPUREDQLSLAGZ-UHFFFAOYSA-N	130.578	1.457	50	50	ADGA	
CN1CCC[C@H](CCl)C1=O	1535645776	WSFUKRQQUXPWPD-ZCFIWIBFSA-N	161.632	1.094	50	50	ADGA	
CCOC(CC)=C(C#N)C#N	1641628	GXMOSBIOUZALPM-UHFFFAOYSA-N	150.181	1.734	50	50	ADGA	in-vitro
COc1ccc(OC)c(N=C=O)c1	2242674	XNQBFHMCUNRKPM-UHFFFAOYSA-N	179.175	1.671	50	50	ADGA	in-vitro
O=C(Cl)CC(F)(F)F	12953050	VOSQLWCTKGQTAY-UHFFFAOYSA-N	146.495	1.704	50	50	ADGA	in-vitro
BrCCN1CCCCC1	1733433	OMLPYEWVUSQNGF-UHFFFAOYSA-N	192.100	1.867	50	50	ADGA	
BrCC1CCNCC1	2511434	UHEVNPHRPRHQGH-UHFFFAOYSA-N	178.073	1.381	50	50	ADGA	in-vitro
CCn1ccc(C(=O)Cl)n1	2521282	CEKHTRVOULRKCC-UHFFFAOYSA-N	158.588	1.282	50	50	ADGA	in-vitro
[C-]#[N+]CCCSC	147643174	DSMSXPROECHJFY-UHFFFAOYSA-N	115.201	1.659	50	50	ADGA	
ClC[C@H]1CCc2ncnn21	536952029	CTPBIMHDUPWYBZ-RXMQYKEDSA-N	157.604	1.004	50	50	ADGA	in-vitro
BrC1CCC1	2242634	KXVUSQIDCZRUKF-UHFFFAOYSA-N	135.004	1.934	50	50	ADGA	in-vitro
N#Cc1cccc(CBr)n1	16697086	SQLZGKYMIUGRCL-UHFFFAOYSA-N	197.035	1.848	50	50	ADGA	in-vitro
O=C(Cl)Cc1cccc(O)c1	42417837	RUOVQLGZWUKEJA-UHFFFAOYSA-N	170.595	1.700	50	50	ADGA	
ClC[C@@H](Cl)[C@H]1CO1	1598461	UKXROSORAUTSSH-QWWZWVQMSA-N	140.997	1.231	50	50	ADGA	
Cc1nc(CCl)no1	1731419	ZFYVXZGJPJTIPQ-UHFFFAOYSA-N	132.550	1.117	50	50	ADGA	in-vitro
O=CC1=Cc2cc(O)ccc2OC1	5239393	JSPGOHYLKVWWKI-UHFFFAOYSA-N	176.171	1.367	50	50	ADGA	
CCCC[C@@H](CC)C(=O)NN	5615273	WOTFFLFEMKUWOF-SSDOTTSWSA-N	158.245	1.193	50	50	ADGA	in-vitro
ClCc1ncc[nH]1	1494936	UGHWFYKQWZHCHK-UHFFFAOYSA-N	116.551	1.149	50	50	ADGA	in-vitro
C=CCCBr	2037390	DMAYBPBPEUFIHJ-UHFFFAOYSA-N	135.004	1.957	50	50	ADGA	in-vitro
O=C(Cl)CCCCl	2242611	CDIIZULDSLKBKV-UHFFFAOYSA-N	140.997	1.771	50	50	ADGA	in-vitro
Cc1nc(CCl)[nH]c1C	72109525	XJXYKLXPQJXSPJ-UHFFFAOYSA-N	144.605	1.765	50	50	ADGA	in-vitro
CC(C)(C)c1ccc(CB(O)O)cc1	169965541	NDRIXBYJGVORJS-UHFFFAOYSA-N	192.067	1.539	50	50	ADGA	
NNC(=O)c1cc(F)cc(Cl)c1	261494389	WJSCWWBCEONKKX-UHFFFAOYSA-N	188.589	1.083	50	50	ADGA	
Cc1nnc(CCl)o1	4200339	KJLQSWULHSLSOM-UHFFFAOYSA-N	132.550	1.117	50	50	ADGA	in-vitro
COCCCCBr	2384745	ALOQTNHQNMYBDE-UHFFFAOYSA-N	167.046	1.808	50	50	ADGA	in-vitro
O=C(Cl)[C@H]1COc2ccccc2O1	2577940	UPCGTFBXZKCPOT-MRVPVSSYSA-N	198.605	1.592	50	50	ADGA	in-vitro
O=C(Cl)C1CCOCC1	4277316	RYGUCYSSMOFTSH-UHFFFAOYSA-N	148.589	1.178	50	50	ADGA	in-vitro
ClC[C@@H]1CCc2ncnn21	536952037	CTPBIMHDUPWYBZ-YFKPBYRVSA-N	157.604	1.004	50	50	ADGA	in-vitro
CCOC(C)=C(C#N)C#N	3008615	BOSVWXDDFBSSIZ-UHFFFAOYSA-N	136.154	1.344	50	50	ADGA	in-vitro
CCN(CC)c1cncc(N=C=O)c1	536950124	FSQFVQZJQFGXDL-UHFFFAOYSA-N	191.234	1.895	50	50	ADGA	
C[C@H]1C[C@@H](C)CN(C(=O)CCl)C1	12409060	WNKGBPXZARYZIM-OCAPTIKFSA-N	189.686	1.730	50	50	ADGA	in-vitro
CC[C@@H](C)[C@@H](C)N=C=O	62822237	DGCUXHYASUCMCG-RNFRBKRXSA-N	127.187	1.757	50	50	ADGA	
Cn1ccc(CCl)n1	1610364	DHOBZYGMEYEAEM-UHFFFAOYSA-N	130.578	1.159	50	50	ADGA	in-vitro
ClCc1noc([C@@H]2CCCO2)n1	20432718	BTISLILKBGRRDK-YFKPBYRVSA-N	188.614	1.660	50	50	ADGA	in-vitro
O=C1CCCC[C@H]1Br	22003195	KDXYEWRAWRZXFT-RXMQYKEDSA-N	177.041	1.893	50	50	ADGA	in-vitro
ClCc1nccn1C1CC1	72362051	ANJXBGXXEXFNCJ-UHFFFAOYSA-N	156.616	1.957	50	50	ADGA	in-vitro
C=C(C)C[C@@H]1CC(=O)OC1=O	100011272	ANPMHDUGFOMMJJ-ZCFIWIBFSA-N	154.165	1.042	50	50	ADGA	
C[C@@H]1CCNC(=O)[C@H](Cl)C1	1857796742	VUDCLPWWBGOPPP-PHDIDXHHSA-N	161.632	1.140	50	50	ADGA	
O[C@H](CBr)C(F)(F)F	1666902	VBHIIZIQRDVGDH-UWTATZPHSA-N	192.962	1.305	50	50	ADGA	in-vitro
CC#CCBr	2556446	LNNXOEHOXSYWLD-UHFFFAOYSA-N	132.988	1.405	50	50	ADGA	in-vitro
CC[C@H](C(=O)NN)c1ccccc1	2577650	LTQTXTYNNOTAOK-VIFPVBQESA-N	178.235	1.170	50	50	ADGA	in-vitro
NNC(=O)c1sccc1Cl	40450032	ULKAVMIGFGQYAA-UHFFFAOYSA-N	176.628	1.005	50	50	ADGA	
CCO[Si](C)(OCC)OCC	169743051	CPUDPFPXCZDNGI-UHFFFAOYSA-N	178.304	1.665	50	50	ADGA	in-vitro
N[C@H]1c2ccccc2C[C@@H]1Cl	4072695	PHUGLTBYXURQLG-IUCAKERBSA-N	167.639	1.850	50	50	ADGA	
CN(C)C(=O)CCCCl	2541443	FYVXMHXMWHEEHI-UHFFFAOYSA-N	149.621	1.094	50	50	ADGA	in-vitro
ClC[C@H]1CCOC1	20078002	JXGGGHUVTCFNRZ-RXMQYKEDSA-N	120.579	1.262	50	50	ADGA	in-vitro
CCOC(=O)C(C)(C)C(=O)Cl	21985705	NLMSRVZREZMYNW-UHFFFAOYSA-N	178.615	1.341	50	50	ADGA	in-vitro
Cc1cc(CBr)n(C)n1	71261604	RTMUJHJFHWWSOE-UHFFFAOYSA-N	189.056	1.623	50	50	ADGA	
Cc1ccc(C(=O)CSC#N)o1	2476401	HOUPYEFGIRFBLP-UHFFFAOYSA-N	181.216	1.985	50	50	ADGA	
ClCc1nc2ncccc2o1	3880831	MUBURDYXGKXMFA-UHFFFAOYSA-N	168.583	1.962	50	50	ADGA	
CC(C)(C#N)N=C=S	643919637	UJJDHPRNEKKOEV-UHFFFAOYSA-N	126.184	1.391	50	50	ADGA	
COC(CCl)(CCl)OC	1688981	DCCLFWPTDCYHBZ-UHFFFAOYSA-N	173.039	1.453	50	50	ADGA	
C[C@@H]1CCCCN1C(=O)CCl	4487622	WCZCFIKPRBDVOM-SSDOTTSWSA-N	175.659	1.626	50	50	ADGA	in-vitro
ClCc1noc([C@H]2CCCO2)n1	20432719	BTISLILKBGRRDK-RXMQYKEDSA-N	188.614	1.660	50	50	ADGA	in-vitro
Cc1[nH]nc(C(=O)Cl)c1Cl	217041178	BXYOHZJDXAOFPR-UHFFFAOYSA-N	179.006	1.751	50	50	ADGA	
O=C=NCc1ccc(C(=O)O)cc1	691414168	IRAMPTZKARUNBW-UHFFFAOYSA-N	177.159	1.221	50	50	ADGA	
Cc1cc(C)n(CCCl)n1	895959	ZJGHDGBFXNKMPW-UHFFFAOYSA-N	158.632	1.739	50	50	ADGA	in-vitro
C=C(C)[C@H](Br)N(C)C	199486779	LUEGTOVASPUABD-ZCFIWIBFSA-N	178.073	1.845	50	50	ADGA	
CC[C@@H](C(=O)NN)c1ccccc1	1597741	LTQTXTYNNOTAOK-SECBINFHSA-N	178.235	1.170	50	50	ADGA	in-vitro
Cc1ccc(N=C=O)cc1N=C=O	1680402	DVKJHBMWWAPEIU-UHFFFAOYSA-N	174.159	1.930	50	50	ADGA	in-vitro
O=C=NCCc1ccc(F)cc1	2526524	FDCHHLBMDMJXGM-UHFFFAOYSA-N	165.167	1.704	50	50	ADGA	in-vitro
Cc1nccnc1CCl	39306963	HQYGCYJUSJWSBU-UHFFFAOYSA-N	142.589	1.524	50	50	ADGA	in-vitro
N#C/C(=C\c1nccs1)C(=O)O	161404639	JAHDBRAKMOMJIV-HWKANZROSA-N	180.188	1.135	50	50	ADGA	
CCC[Si](C)(OC)OC	195756049	XKRPWHZLROBLDI-UHFFFAOYSA-N	148.278	1.761	50	50	ADGA	
CSc1ccc(C(=O)NN)cc1	1667934	AHUNGRSFNOFSNE-UHFFFAOYSA-N	182.248	1.012	50	50	ADGA	in-vitro
O=C(CCl)[C@]12CCC[C@@H]1C2	575534991	ZSZMKHRNJSNUAX-SVRRBLITSA-N	158.628	1.985	50	50	ADGA	
C=C(C=O)CCO[C@H]1CCCCO1	1875389808	JYNQCOKOFHXVAS-JTQLQIEISA-N	184.235	1.675	50	50	ADGA	
COc1ccc2c(c1)C=C(C=O)CO2	809525	BTRAXMCPHYMXAL-UHFFFAOYSA-N	190.198	1.670	50	50	ADGA	in-vitro
ClCC#CCCl	1661185	RCHDLEVSZBOHOS-UHFFFAOYSA-N	122.982	1.467	50	50	ADGA	in-vitro
CC[C@H](C)[C@H](Cl)C(=O)O	2556813	QMYSXXQDOZTXAE-WHFBIAKZSA-N	150.605	1.725	50	50	ADGA	in-vitro
CCOC[C@H](CC)N=C=O	98214288	XOKZNGSMSJDMKN-ZETCQYMHSA-N	143.186	1.137	50	50	ADGA	
O=C/C=C/c1ccc[nH]1	2519586	WEKLAUVUZROOPR-DUXPYHPUSA-N	121.139	1.227	50	50	ADGA	
[C-]#[N+]CCN1CCCC1	95698013	IEGLIUHTOPMAFW-UHFFFAOYSA-N	124.187	1.001	50	50	ADGA	in-vitro
O=C(CCCl)N1CCSCC1	5494897	MHHDLBZVFSOYBH-UHFFFAOYSA-N	193.699	1.191	50	50	ADGA	
C=C(Cl)COC(=O)C(=O)Cl	71773621	DROVKFBGHINOBG-UHFFFAOYSA-N	182.990	1.048	50	50	ADGA	
CC(C)/C=C(\C#N)C(=O)O	1605964	JYFREZOLRUHBAQ-ZZXKWVIFSA-N	139.154	1.177	50	50	ADGA	
O=C1[C@H]2CC[C@H](C2)[C@@H]1Cl	2534411	PQRKEKMZLKKQOP-SRQIZXRXSA-N	144.601	1.593	50	50	ADGA	
Cc1nn(C)cc1N=C=S	2537007	PJWCLLSJNGWRRB-UHFFFAOYSA-N	153.210	1.463	50	50	ADGA	in-vitro
CCCc1noc(CCl)n1	12505493	GBSUHSDLMMIZEP-UHFFFAOYSA-N	160.604	1.761	50	50	ADGA	in-vitro
Cl/C=C/CCl	1530489	UOORRWUZONOOLO-OWOJBTEDSA-N	110.971	1.978	50	50	ADGA	endogenous,in-man
CC(C)[C@H](C)N=C=O	2548124	UCSWKSXDJYECKQ-LURJTMIESA-N	113.160	1.367	50	50	ADGA	in-vitro
COC(=O)c1coc([C@H](C)Cl)n1	521398908	BEMAPYWURFOIHP-BYPYZUCNSA-N	189.598	1.761	50	50	ADGA	in-vitro
CCCCCCCC(=O)NN	1675738	VMUZVGRNTPFTKE-UHFFFAOYSA-N	158.245	1.337	50	50	ADGA	
CC[C@H](C)[C@H](N=C=S)C(=O)OC	200365120	OHEIBZSIKMZLRW-BQBZGAKWSA-N	187.264	1.677	50	50	ADGA	
O=C(CCl)[C@H]1CC12CCC2	1857782423	KZWPCSSTSNRRLV-ZCFIWIBFSA-N	158.628	1.985	50	50	ADGA	
Nc1ccccc1C(=O)CCl	15021946	HWIRWNKBVWOIGM-UHFFFAOYSA-N	169.611	1.690	50	50	ADGA	
CC(=O)OC[C@@H](C)CBr	34120445	DRKUTLXLSVFBAW-YFKPBYRVSA-N	195.056	1.581	50	50	ADGA	in-vitro
[C-]#[N+][C@@H](C)C(=O)OC(C)(C)C	95686713	LAXANRIIICOVJY-LURJTMIESA-N	155.197	1.636	50	50	ADGA	
C#C[C@@H](C)O[Si](C)(C)C	169744028	RMKACVRKUKSWNQ-SSDOTTSWSA-N	142.274	1.860	50	50	ADGA	
CCOCCCN=C=S	2390396	SJVDIGVFWQSKFN-UHFFFAOYSA-N	145.227	1.516	50	50	ADGA	in-vitro
O=C(CCCl)Nc1ccncc1	5338785	URAMYXHFBLCGJA-UHFFFAOYSA-N	184.626	1.649	50	50	ADGA	
C[C@@H]1CC[C@@H]2C(=O)OC(=O)[C@@H]2C1	95736047	FKBMTBAXDISZGN-DSYKOEDSSA-N	168.192	1.122	50	50	ADGA	in-vitro
O=S(=O)(CCl)c1ccccc1	1672795	NXAIQSVCXQZNRY-UHFFFAOYSA-N	190.651	1.657	50	50	ADGA	in-vitro
COC(=O)C1CC(Br)C1	169795892	PXUHGFNZFJXRFN-UHFFFAOYSA-N	193.040	1.333	50	50	ADGA	in-vitro
COC(=O)[C@H](C)CBr	2597081	FKWNAVCXZSQYTA-SCSAIBSYSA-N	181.029	1.190	50	50	ADGA	in-vitro
C[C@H]1C[C@H](C)CN(C(=O)CCl)C1	3276939	WNKGBPXZARYZIM-YUMQZZPRSA-N	189.686	1.730	50	50	ADGA	in-vitro
Cl[C@@H]1OCCO[C@H]1Cl	4403466	ZOZUXFQYIYUIND-QWWZWVQMSA-N	156.996	1.163	50	50	ADGA	in-vitro
CC(C)(O)CBr	32211209	OBOTXOMQYNJWJJ-UHFFFAOYSA-N	153.019	1.152	50	50	ADGA	in-vitro
CCC[Si](OC)(OC)OC	169746746	HQYALQRYBUJWDH-UHFFFAOYSA-N	164.277	1.275	50	50	ADGA	in-vitro
COC(=O)CCCCC(=O)Cl	2170334	HDLGIEZOMYJKAK-UHFFFAOYSA-N	178.615	1.485	50	50	ADGA	in-vitro
Cc1ccccc1SCC(=O)NN	20419076	DIZPFAMMNIDWOP-UHFFFAOYSA-N	196.275	1.077	50	50	ADGA	
CC(C)(C)[S@](=O)Cl	100004710	ZLJKQOWJEZSNBE-SSDOTTSWSA-N	140.635	1.687	50	50	ADGA	in-vitro
Cc1ccc(/C=C\B(O)O)cc1	195813524	JJOBVKVXRDHVRP-SREVYHEPSA-N	161.997	1.020	50	50	ADGA	
C[C@H](Br)C(=O)Cl	2043872	OZGMODDEIHYPRY-REOHCLBHSA-N	171.421	1.535	50	50	ADGA	in-vitro
O=C(Cl)C1CCCC1	2242641	WEPUZBYKXNKSDH-UHFFFAOYSA-N	132.590	1.942	50	50	ADGA	in-vitro
O=C1CCC[C@H](Cl)C1	136655474	YOXBMCKDEYPAQQ-YFKPBYRVSA-N	132.590	1.737	50	50	ADGA	
O=Cc1cccc(C(=O)Cl)c1	34511909	LNRRJKXBZVUZHJ-UHFFFAOYSA-N	168.579	1.878	50	50	ADGA	in-vitro
Cc1cc(CCl)no1	166026	FEXTXBAFBURKGS-UHFFFAOYSA-N	131.562	1.722	50	50	ADGA	in-vitro
N#CC1=C(C#N)SCCS1	392542	FBSVHCGELQWERO-UHFFFAOYSA-N	168.246	1.725	50	50	ADGA	
COC(CBr)OC	1699264	FUSFWUFSEJXMRQ-UHFFFAOYSA-N	169.018	1.000	50	50	ADGA	in-vitro
CCOCCl	6661811	FCYRSDMGOLYDHL-UHFFFAOYSA-N	94.541	1.219	50	50	ADGA	
CN(C)CCCBr	22009210	BIWJXEPRNRDVPB-UHFFFAOYSA-N	166.062	1.333	50	50	ADGA	in-vitro
COC(=O)c1cccc(N=C=O)c1	152308	WBGWGERFPSYHDT-UHFFFAOYSA-N	177.159	1.441	50	50	ADGA	in-vitro
CC(=O)Nc1nc(CCl)cs1	1656296	NBUKMHXINQOFDI-UHFFFAOYSA-N	190.655	1.840	50	50	ADGA	in-vitro
C[C@H]1CC[C@@H](N=C=O)CC1	238484476	SWSXEZOUBBVKCO-ZKCHVHJHSA-N	139.198	1.901	50	50	ADGA	in-vitro
COC(=O)/C(C#N)=C/c1cccs1	585076	CBDSDTBRTIZHFD-FNORWQNLSA-N	193.227	1.828	50	50	ADGA	
Cc1nn(C)cc1C(=O)Cl	4384451	LQXIVMYOLYCNMZ-UHFFFAOYSA-N	158.588	1.108	50	50	ADGA	
[C-]#[N+]C1CCCC1	95713386	XTLSDEJNOQVCHL-UHFFFAOYSA-N	95.145	1.848	50	50	ADGA	in-vitro
CC(C)n1ccnc1C(=O)CCl	238186036	UTUQZONRFAPBGF-UHFFFAOYSA-N	186.642	1.886	50	50	ADGA	
CC[C@@H](Br)C(=O)O	1586362	YAQLSKVCTLCIIE-GSVOUGTGSA-N	167.002	1.245	50	50	ADGA	in-vitro
N#C[C@H](F)I	8698381	PLTKTEWMOUTMMM-UWTATZPHSA-N	184.939	1.241	50	50	ADGA	
O=C=NC1(C(F)(F)F)CC1	95147695	XZDYKHMQWQNTIN-UHFFFAOYSA-N	151.087	1.417	50	50	ADGA	
NCC1CC(Br)C1	536953479	IELKLVPGGHVBLD-UHFFFAOYSA-N	164.046	1.119	50	50	ADGA	
COc1ccc([N+](=O)[O-])cc1N=C=O	2539240	LEJIZOMNHVTYMC-UHFFFAOYSA-N	194.146	1.571	50	50	ADGA	
C[C@@H]1C[C@@H](Br)C(=O)O1	4501394	FLOKBGAYTGLYGR-QWWZWVQMSA-N	179.013	1.085	50	50	ADGA	
OB(O)CC1CCCCC1	169794524	STYXWXRMARWJRD-UHFFFAOYSA-N	142.007	1.040	50	50	ADGA	in-vitro
O=C(CCl)CCC1CC1	306976825	DQCIGYDQEANLPO-UHFFFAOYSA-N	146.617	1.985	50	50	ADGA	
C[C@]1(CCl)CO1	4277494	VVHFXJOCUKBZFS-BYPYZUCNSA-N	106.552	1.014	50	50	ADGA	in-vitro
O=C1CC[C@H](CBr)O1	34068978	IKGVIERLNJRBCT-SCSAIBSYSA-N	179.013	1.087	50	50	ADGA	in-vitro
CCOC(=O)[C@H](Cl)OCC	2584562	CCAITLKAFIMPIT-RXMQYKEDSA-N	166.604	1.151	50	50	ADGA	in-vitro
C[C@H]1C[C@H](Br)C(=O)O1	4501393	FLOKBGAYTGLYGR-IMJSIDKUSA-N	179.013	1.085	50	50	ADGA	
CC(C)C[C@@H](Br)C(=O)O	5759944	NNFDHJQLIFECSR-RXMQYKEDSA-N	195.056	1.881	50	50	ADGA	in-vitro
O=C=Nc1cncc(Br)c1	12370808	PNEYUZGELZQGCX-UHFFFAOYSA-N	199.007	1.811	50	50	ADGA	in-vitro
CC(C)c1cc(Cl)cc(B(O)O)c1	1772572526	RBLRGVPVCYWKHN-UHFFFAOYSA-N	198.458	1.143	50	50	ADGA	
CC(C)(C)NC(=O)CCCl	1598652	KZXIRPZPFZEMJA-UHFFFAOYSA-N	163.648	1.530	50	50	ADGA	in-vitro
C=CCOC(=O)CBr	32165529	MUWVIMJPXKIXJK-UHFFFAOYSA-N	179.013	1.111	50	50	ADGA	in-vitro
CC(C)(F)C(=O)OC(=O)C(C)(C)F	100541861	MHDOQNDVZLYXGQ-UHFFFAOYSA-N	194.177	1.552	50	50	ADGA	
N#C/C=C\C=C/C#N	16927505	QLQYLCRMTTXKHS-CCAGOZQPSA-N	104.112	1.146	50	50	ADGA	
Cc1nnc2c(CCl)cccn12	40449838	WKPPINXIAOWTNG-UHFFFAOYSA-N	181.626	1.777	50	50	ADGA	
CC/C=C(\C#N)C(=O)OCC	2171998	HECULCWTVRHVGP-FNORWQNLSA-N	153.181	1.409	50	50	ADGA	
CC(C)(C)C(=O)N(N)CC1CCC1	757131010	AJSOKIRKHOAKJK-UHFFFAOYSA-N	184.283	1.535	50	50	ADGA	
O[C@H](CCl)CCCl	2038320	CKNNDWZSFAPUJS-BYPYZUCNSA-N	143.013	1.215	50	50	ADGA	in-vitro
O=C(O)C1CC(Br)C1	149490696	AZXXMCROALAIRS-UHFFFAOYSA-N	179.013	1.245	50	50	ADGA	
CC(C)CC(=O)N(N)CC(F)(F)F	757126933	ISYBWTQUWYNSJR-UHFFFAOYSA-N	198.188	1.297	50	50	ADGA	
C[C@@H](C#N)CCl	1632615	XXZVBSPSFVERCB-SCSAIBSYSA-N	103.552	1.385	50	50	ADGA	
[C-]#[N+]C1CC1	95698228	AMIXWJQKUQVEEC-UHFFFAOYSA-N	67.091	1.068	50	50	ADGA	
O=C(CCl)C1C[C@@H]2C[C@H]2C1	110287165	ANUJRFPRHIVQPH-WDSKDSINSA-N	158.628	1.840	50	50	ADGA	
Cc1nn(CCCl)cc1C=O	2584643	LIJDHFFQPSUECG-UHFFFAOYSA-N	172.615	1.243	50	50	ADGA	in-vitro
Cc1cnc(CCl)cn1	37405175	DDGKEWIOOGLGAK-UHFFFAOYSA-N	142.589	1.524	50	50	ADGA	in-vitro
C[C@H]1CCCC2=C1C(=O)OC2=O	113402889	WPVDAEVIRRJGHN-YFKPBYRVSA-N	166.176	1.186	50	50	ADGA	
CCN(N)C(=O)c1ccccc1	147522800	HAYFQSOFQNMIAM-UHFFFAOYSA-N	164.208	1.022	50	50	ADGA	
COC(=O)[C@H]1CCC[C@@H](N=C=S)C1	757191610	KOWVOVYPXRGVAG-JGVFFNPUSA-N	199.275	1.821	50	50	ADGA	
C[C@H]1C[C@H](C)CCN1C(=O)CCl	51731606	MEOPKOOGJQCPLB-SFYZADRCSA-N	189.686	1.872	50	50	ADGA	
Cc1ccsc1/C=C(\C#N)C(N)=O	96165	XGSABVCQEPABNJ-QPJJXVBHSA-N	192.243	1.449	50	50	ADGA	
CCCC(=O)OC(=O)CCC	8585875	YHASWHZGWUONAO-UHFFFAOYSA-N	158.197	1.656	50	50	ADGA	in-vitro
C=C(C)C(=O)N(N)C(C)(C)C	757126462	FXFHZWJDRITALM-UHFFFAOYSA-N	156.229	1.063	50	50	ADGA	
CCOCCCl	2031622	GPTVQTPMFOLLOA-UHFFFAOYSA-N	108.568	1.262	50	50	ADGA	in-vitro
O=C1OCCC[C@@H]1Br	34622099	OFGZDTPHFDBLGJ-BYPYZUCNSA-N	179.013	1.087	50	50	ADGA	in-vitro
Cc1ccccc1C/C=N/NC(N)=O	43761723	HEDCQKYQHUXFIN-KPKJPENVSA-N	191.234	1.192	50	50	ADGA	
CCc1nc(CBr)no1	76819589	PSKGWMQXNRJLLQ-UHFFFAOYSA-N	191.028	1.527	50	50	ADGA	
CCOC(=O)N/N=C/c1ccc(C)o1	433513	DAICCKGNORJWMS-UXBLZVDNSA-N	196.206	1.668	50	50	ADGA	
O=C(Cl)c1cccnc1	2539499	ATBIAJXSKNPHEI-UHFFFAOYSA-N	141.557	1.461	50	50	ADGA	in-vitro
Cn1nc(C(=O)Cl)c2ccccc21	2576823	NPNWVMBPSINFBV-UHFFFAOYSA-N	194.621	1.952	50	50	ADGA	in-vitro
CCN1CCC[C@@H]1CCl	71372399	QAUREVYTVNKTJH-SSDOTTSWSA-N	147.649	1.710	50	50	ADGA	
BrCC1COC1	95616499	IEDRUQXJIWTVIL-UHFFFAOYSA-N	151.003	1.028	50	50	ADGA	in-vitro
[C-]#[N+]/C(=C\N(C)C)c1ccncc1	100000362	OBDPZNCKQPBIEQ-NTMALXAHSA-N	173.219	1.861	50	50	ADGA	in-vitro
OCCOCCCCCCCl	141644328	OXJBIKIMPIFIMN-UHFFFAOYSA-N	180.675	1.795	50	50	ADGA	
O=C(Cl)CC(=O)Cc1ccccc1	148642852	WZNMBKBARCOIGI-UHFFFAOYSA-N	196.633	1.954	50	50	ADGA	
ClCCn1cccn1	1393361	HUZHIOQELFFZBM-UHFFFAOYSA-N	130.578	1.122	50	50	ADGA	in-vitro
CC(C)=NNC(=O)c1ccncc1	1457997	LRCPYBHPYVZWBL-UHFFFAOYSA-N	177.207	1.207	50	50	ADGA	
CN1CCC[C@H]1CCl	3643670	ZXEQVHDPCGPJSJ-LURJTMIESA-N	133.622	1.319	50	50	ADGA	in-vitro
BrC[C@@H]1CCOC1	34241311	AXQYVOIYCYAVSW-YFKPBYRVSA-N	165.030	1.418	50	50	ADGA	in-vitro
N#CC=C1CCC2(CC1)OCCO2	95933577	IGDLFUWXBQNWJP-UHFFFAOYSA-N	179.219	1.753	50	50	ADGA	in-vitro
CO[Si](C)(CCCl)OC	169988964	SGFSMOHWPOFZQW-UHFFFAOYSA-N	168.696	1.590	50	50	ADGA	
COc1ccc(N=C=O)c(OC)c1	152305	WRAZHLRMDRTLOZ-UHFFFAOYSA-N	179.175	1.671	50	50	ADGA	in-vitro
N#CSc1ccc(N)c(C(=O)O)c1	164322	HEZLDUMRHQGVKX-UHFFFAOYSA-N	194.215	1.540	50	50	ADGA	
CCCC[C@@H]1CC(=O)OC1=O	100011743	NSJAWXMCLJVBPM-ZCFIWIBFSA-N	156.181	1.266	50	50	ADGA	in-vitro
CCOCCOC(=O)[C@@H](C)Cl	145605991	OPWVAHVZIOIFQE-ZCFIWIBFSA-N	180.631	1.193	50	50	ADGA	
CCc1oc(C(N)=O)cc1CCl	1443528	LPXVPLIGHNFQSZ-UHFFFAOYSA-N	187.626	1.680	50	50	ADGA	in-vitro
Cc1nccn1CCCl	5116502	PIYNTNXOGGKWDR-UHFFFAOYSA-N	144.605	1.430	50	50	ADGA	in-vitro
O=S1(=O)[C@H]2CC[C@H](Cl)[C@H]1CC2	101042855	PMVKRBVCQBJWPT-LYFYHCNISA-N	194.683	1.333	50	50	ADGA	
CSSC	8221057	WQOXQRCZOLPYPM-UHFFFAOYSA-N	94.204	1.627	50	50	ADGA	endogenous,in-man
BrCc1cnoc1	36379623	BTMCLIBWYKFYNQ-UHFFFAOYSA-N	161.986	1.570	50	50	ADGA	in-vitro
O=C(CCl)[C@H]1CC1(Cl)Cl	1857781551	FYWQOSAISBLYFV-GSVOUGTGSA-N	187.453	1.988	50	50	ADGA	
N#CC(=Cc1ccsc1)C(N)=S	1857795443	FXVPDNOIWIWPSD-UHFFFAOYSA-N	194.284	1.941	50	50	ADGA	
CCO[Si](C)(C)CCCN	169839119	GLISOBUNKGBQCL-UHFFFAOYSA-N	161.321	1.577	50	50	ADGA	
O=C(O)[C@H]1C[C@H](Br)C1	306153778	AZXXMCROALAIRS-JPYJGEKTSA-N	179.013	1.245	50	50	ADGA	
ClC[C@H](Cl)[C@H]1CO1	1598463	UKXROSORAUTSSH-IUYQGCFVSA-N	140.997	1.231	50	50	ADGA	
CN(C)c1ccc(N=C=O)cc1	2568116	YZEHDFBYSOKBED-UHFFFAOYSA-N	162.192	1.720	50	50	ADGA	
Cc1ccc(C)c2c1C(=O)OC2=O	8383150	WEPCDISQBQXOBE-UHFFFAOYSA-N	176.171	1.614	50	50	ADGA	in-vitro
CCCCCC/C=C/B(O)O	169745451	RBTAJLKAPFBZDQ-BQYQJAHWSA-N	156.034	1.525	50	50	ADGA	
O=C(CCCl)NCc1ccccc1	1694184	JPYQFYIEOUVJDU-UHFFFAOYSA-N	197.665	1.932	50	50	ADGA	world
S=C=NC[C@H]1CCCO1	3882601	CSFIFTGMGITVRE-ZCFIWIBFSA-N	143.211	1.268	50	50	ADGA	in-vitro
S=C(Cl)Cl	64622608	ZWZVWGITAAIFPS-UHFFFAOYSA-N	114.984	1.749	50	50	ADGA	in-vitro
C[C@@H](C#N)OCCBr	217037249	QKPPRWKYEFVPGV-YFKPBYRVSA-N	178.029	1.310	50	50	ADGA	in-vitro
C=C(C)CI	71773497	HVSJHYFLAANPJS-UHFFFAOYSA-N	182.004	1.998	50	50	ADGA	
CC(C)c1ccc(Cl)c(B(O)O)c1	169748210	CPIMGNGCZOAXDQ-UHFFFAOYSA-N	198.458	1.143	50	50	ADGA	in-vitro
COc1cccnc1CCl	34337995	VZKZHXJRVKNPGJ-UHFFFAOYSA-N	157.600	1.829	50	50	ADGA	in-vitro
OC1CCN(CCCCl)CC1	39274701	ADLTVEOBDGHJHS-UHFFFAOYSA-N	177.675	1.072	50	50	ADGA	
CC(=O)NNc1cccc(Cl)n1	1394555	WCZFMOFANINYIY-UHFFFAOYSA-N	185.614	1.198	50	50	ADGA	
CCCCC(=O)Cl	1850951	XGISHOFUAFNYQF-UHFFFAOYSA-N	120.579	1.942	50	50	ADGA	in-vitro
COC(=O)/C(C)=C/CCl	34787007	LTZAWBBRKABPAL-HWKANZROSA-N	148.589	1.345	50	50	ADGA	
CC1(C)C[C@H]2C[C@H]1C/C2=N\NC(N)=O	102319033	IIYLOLJZJUOHMB-GDVJDBOTSA-N	195.266	1.467	50	50	ADGA	
N#CCCCI	1727032	CWINCVBWHUGBEB-UHFFFAOYSA-N	195.003	1.725	50	50	ADGA	in-vitro
CCCC[C@H](CC)C(=O)NN	5615291	WOTFFLFEMKUWOF-ZETCQYMHSA-N	158.245	1.193	50	50	ADGA	in-vitro
ClCc1ncc(Cl)cn1	64033653	QWCRLUJTUHEVAU-UHFFFAOYSA-N	163.007	1.869	50	50	ADGA	in-vitro
CC[C@H](SC#N)C(=O)OC	410024	ILIUTAHXTGCGNP-YFKPBYRVSA-N	159.210	1.152	50	50	ADGA	
COc1cccc(N=C=O)c1OC	12505332	CAJBJSNTODHAAU-UHFFFAOYSA-N	179.175	1.671	50	50	ADGA	in-vitro
CCO[C@@H](C)OCCCl	32219583	HPLFXENUHAUMNS-ZCFIWIBFSA-N	152.621	1.624	50	50	ADGA	
C[C@@]12CCCC[C@H]1C(=O)OC2=O	64633507	VYKXQOYUCMREIS-IMTBSYHQSA-N	168.192	1.266	50	50	ADGA	in-vitro
[C-]#[N+][C@H](C)C1CC1	104402320	IKVCNNRLPOMRMF-RXMQYKEDSA-N	95.145	1.704	50	50	ADGA	
CN1CC[C@](O)(C#N)[C@@H]2CCCC[C@@H]21	229508303	GVDZRQHSHKJYSY-VWYCJHECSA-N	194.278	1.135	50	50	ADGA	
CC/C=C/C#N	2012972	ISBHMJZRKAFTGE-ONEGZZNKSA-N	81.118	1.476	50	50	ADGA	
COC[C@H](C)N=C=S	2506722	DJMXQOUSROJLDL-YFKPBYRVSA-N	131.200	1.124	50	50	ADGA	in-vitro
ClCc1nc(-c2cnccn2)no1	37370017	KPZMMJVUGHLFHM-UHFFFAOYSA-N	196.597	1.265	50	50	ADGA	in-vitro
C/C=C(/C)C(=O)OC(=O)/C(C)=C\C	100009111	LIHLSLRANKCHLV-SFECMWDFSA-N	182.219	1.989	50	50	ADGA	biogenic,in-vitro
CC(C)n1ccc(C(=O)Cl)n1	169726328	LMQRJTCBPQXFDU-UHFFFAOYSA-N	172.615	1.843	50	50	ADGA	
N#Cc1ccc(NCCCl)cn1	757135267	SBPRHYSZVSYCRB-UHFFFAOYSA-N	181.626	1.604	50	50	ADGA	
O=C(N=C=S)c1ccccc1	1652069	CPEKAXYCDKETEN-UHFFFAOYSA-N	163.201	1.930	50	50	ADGA	in-vitro
C#CCCBr	56961682	XLYOGWXIKVUXCL-UHFFFAOYSA-N	132.988	1.405	50	50	ADGA	in-vitro
OB(O)CCCc1ccccc1F	170000767	BSVLQVMEFUVIAO-UHFFFAOYSA-N	182.003	1.231	50	50	ADGA	
Cc1ccc(N=C=O)cc1	1845938	MGYGFNQQGAQEON-UHFFFAOYSA-N	133.150	1.962	50	50	ADGA	in-vitro
CC(C)N1C[C@@](C)(CCl)C1=O	1535539026	DJTLBWUWVUNOHU-MRVPVSSYSA-N	175.659	1.482	50	50	ADGA	
O=C1CC[C@H](c2ccccc2)C(=O)O1	95736243	NVPRNSAYSSEIGR-SECBINFHSA-N	190.198	1.634	50	50	ADGA	in-vitro
CC(C)Oc1cccc(C(=O)NN)c1	369787	PSKOADQLSXHEIN-UHFFFAOYSA-N	194.234	1.077	50	50	ADGA	in-vitro
CC(C)(O)CCCl	22054704	IODFUQIUARVWJV-UHFFFAOYSA-N	122.595	1.386	50	50	ADGA	in-vitro
CC1=C[C@H]2C(=O)OC(=O)[C@H]2CC1	100005259	MWSKJDNQKGCKPA-NKWVEPMBSA-N	166.176	1.042	50	50	ADGA	in-vitro
C[C@@H](Cl)c1ncc(C(=O)O)cn1	685949205	NJQQJBRFPCVFAT-SCSAIBSYSA-N	186.598	1.475	50	50	ADGA	
O=C=Nc1cccs1	158753	QVLWPBIUVXZGRK-UHFFFAOYSA-N	125.152	1.715	50	50	ADGA	in-vitro
C=CCN1CC[C@H](CCl)C1	71062167	WJMLKILFMMRXGV-MRVPVSSYSA-N	159.660	1.733	50	50	ADGA	
BrCC[C@@H]1CO1	2022777	ZKODPGZNBMIZFX-SCSAIBSYSA-N	151.003	1.170	50	50	ADGA	in-vitro
O=S(=O)(CCl)C1CCCCC1	43214892	JKLHQDFTZLNOTH-UHFFFAOYSA-N	196.699	1.930	50	50	ADGA	in-vitro
C[C@@H]1C[C@H](C(=O)CCl)CO1	161898017	PSHBNNYDPZWVMG-RITPCOANSA-N	162.616	1.219	50	50	ADGA	
O=C(O)[C@@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3[C@@H]2Cl	254397313	CUKQVVIKFMEADY-AGZHHQKVSA-N	172.611	1.190	50	50	ADGA	
CC(C)C(=O)N(N)c1ccc(F)cc1	757125962	COCHVWKTJROJSZ-UHFFFAOYSA-N	196.225	1.688	50	50	ADGA	
CC(C)(C)C(=O)N(N)CC(F)(F)F	757128042	PAKNGEAVNPKCAP-UHFFFAOYSA-N	198.188	1.297	50	50	ADGA	
Cc1cncc(C(=O)Cl)c1	2546094	OSFVFNVXUQRYIX-UHFFFAOYSA-N	155.584	1.769	50	50	ADGA	in-vitro
Cc1ccn(CCBr)n1	2584891	NBNQHQMRXJRIOI-UHFFFAOYSA-N	189.056	1.586	50	50	ADGA	in-vitro
Cc1ccc(/C=C(/C#N)C(=O)O)cc1	12366849	VSMAAVBAABUVMQ-POHAHGRESA-N	187.198	1.987	50	50	ADGA	
CS[S+](C)C	15440412	RQKYPMNUYSOMOD-UHFFFAOYSA-N	109.239	1.142	50	50	ADGA	in-vitro
FC1(CBr)COC1	72194360	NJZVKJVPHVROMS-UHFFFAOYSA-N	168.993	1.120	50	50	ADGA	in-vitro
NNC(=O)CCc1ccc(Cl)cc1	232700086	NQMZNJGESFBGCD-UHFFFAOYSA-N	198.653	1.263	50	50	ADGA	
COc1cccc2c1OCC(C#N)=C2	74596	DAZAHWMZYLIXAU-UHFFFAOYSA-N	187.198	1.995	50	50	ADGA	in-vitro
O=C(Cl)c1ccc([N+](=O)[O-])cc1	1680883	SKDHHIUENRGTHK-UHFFFAOYSA-N	185.566	1.974	50	50	ADGA	in-vitro
O=C=NC1CCCCC1	1562082	KQWGXHWJMSMDJJ-UHFFFAOYSA-N	125.171	1.655	50	50	ADGA	in-vitro
NC(=O)N/N=C/C=C/c1ccccc1	1669735	PZZOBYAGIHBRPI-HCFISPQYSA-N	189.218	1.354	50	50	ADGA	
Cc1ccc(CN=C=O)cc1	2568122	KNYDWDHLGFMGCO-UHFFFAOYSA-N	147.177	1.831	50	50	ADGA	in-vitro
O[C@@H](CCl)Cc1ccccc1	1673132	VBZRCYGKCAOPJW-SECBINFHSA-N	170.639	1.829	50	50	ADGA	in-vitro
C=C[Si](C)(OC)OC	169746921	ZLNAFSPCNATQPQ-UHFFFAOYSA-N	132.235	1.076	50	50	ADGA	in-vitro
COC(=O)/C=C(\C)O[Si](C)(C)C	170154244	OQNKCUVOGBTGDJ-VOTSOKGWSA-N	188.299	1.915	50	50	ADGA	
Cc1ccc([Si](C)(C)O)cc1	169975208	VNTDOHFYKIKMAG-UHFFFAOYSA-N	166.296	1.399	50	50	ADGA	in-vitro
C[C@@H](N=C=O)C1CC1	62822027	CCUKTYMNNZTPJT-RXMQYKEDSA-N	111.144	1.121	50	50	ADGA	in-vitro
CN(C)/C=C(\C#N)c1ccccc1C#N	31775857	OVTIJHMBTWLGHA-PKNBQFBNSA-N	197.241	1.984	50	50	ADGA	
COc1nnc(CCl)s1	38342168	XJOVVVBJGYPIJX-UHFFFAOYSA-N	164.617	1.286	50	50	ADGA	in-vitro
FCCI	95707685	LVYJIIRJQDEGBR-UHFFFAOYSA-N	173.956	1.391	50	50	ADGA	in-vitro
Cc1ccc(/C=C/B(O)O)cc1	169876972	JJOBVKVXRDHVRP-VOTSOKGWSA-N	161.997	1.020	50	50	ADGA	in-vivo
CC[C@H](C)[S@](=O)Cl	196370350	JQHJVROIRBFWTA-FFWSUHOLSA-N	140.635	1.687	50	50	ADGA	
O=C(CCl)[C@@]12CCC[C@H]1C2	575534990	ZSZMKHRNJSNUAX-POYBYMJQSA-N	158.628	1.985	50	50	ADGA	
C=CCS[S@](=O)CC=C	1530846	JDLKFOPOAOFWQN-SECBINFHSA-N	162.279	1.755	50	50	ADGA	endogenous,investigational
CCOC(=O)[C@@H](CC)SC#N	2166665	HEPMAEPDRGEVFP-ZCFIWIBFSA-N	173.237	1.542	50	50	ADGA	
CC(C)C[C@H](Br)C(=O)O	2579180	NNFDHJQLIFECSR-YFKPBYRVSA-N	195.056	1.881	50	50	ADGA	in-vitro
COC(CCCCl)OC	5997614	LTLKJYMNUSSFAH-UHFFFAOYSA-N	152.621	1.624	50	50	ADGA	in-vitro
O=C(CCl)C1CC(F)(F)C1	238665385	SMUJXPUTGDHCLH-UHFFFAOYSA-N	168.570	1.840	50	50	ADGA	
Cc1nn(C)cc1CCl	71372423	YEWUUULDQHDWGT-UHFFFAOYSA-N	144.605	1.467	50	50	ADGA	in-vitro
N#CSc1cnc(N)s1	8294946	HUMARXMRTXDPPK-UHFFFAOYSA-N	157.223	1.298	50	50	ADGA	in-vitro
CC1=C(C#N)[C@H]2[C@@H](/C1=N/O)C2(C)C	13154893	YJXZYKIERAACAC-YDJLVNIZSA-N	176.219	1.942	50	50	ADGA	
Fc1cccnc1CCl	34476227	VACDDNDGSMRWPV-UHFFFAOYSA-N	145.564	1.960	50	50	ADGA	in-vitro
[C-]#[N+]C[C@@H]1CCCO1	95686667	VKBQDTXGQJQUND-LURJTMIESA-N	111.144	1.085	50	50	ADGA	
Cc1ccccc1[C@@H]1CC(=O)OC1=O	101684622	TWFVPMUXNGILGY-VIFPVBQESA-N	190.198	1.552	50	50	ADGA	
N#C/C(=C/c1cccs1)C(=O)O	101215	QYGBYAQGBVHMDD-XQRVVYSFSA-N	179.200	1.740	50	50	ADGA	
OCC(CCl)(CCl)CCl	1598697	VRWHPVMGJTYPLS-UHFFFAOYSA-N	191.485	1.682	50	50	ADGA	in-vitro
ClCCn1ccnc1	2569851	WQRYDDUXWFSPQG-UHFFFAOYSA-N	130.578	1.122	50	50	ADGA	in-vitro
ClC[C@H]1CN[C@H](c2ccccc2)O1	25628645	MYTJGIQZYJQZNI-UWVGGRQHSA-N	197.665	1.912	50	50	ADGA	in-vitro
O=C(CCl)NCC1CCCCC1	3274025	XCBFUXBNWGQTOD-UHFFFAOYSA-N	189.686	1.922	50	50	ADGA	in-vitro
CCOC(=O)OCCl	21989293	RTFGZMKXMSDULM-UHFFFAOYSA-N	138.550	1.356	50	50	ADGA	in-vitro
CC(C)OC[C@H](O)CCl	2044921	GQPJSBQMFFGZAU-ZCFIWIBFSA-N	152.621	1.011	50	50	ADGA	
ClCCN1CCCCC1	1700296	WNRWEBKEQARBKV-UHFFFAOYSA-N	147.649	1.711	50	50	ADGA	
CCO[C@H]1CN=C2C(C#N)=CC=CN21	66323540	XGQNUMBGERUUOV-VIFPVBQESA-N	189.218	1.040	50	50	ADGA	
O=C1OC(=O)[C@@H]2C3CCC(CC3)[C@H]12	95681866	BRHQMPOFCRGJCM-HYNHDVCUSA-N	180.203	1.122	50	50	ADGA	
[C-]#[N+]C[C@H]1CCCO1	95686668	VKBQDTXGQJQUND-ZCFIWIBFSA-N	111.144	1.085	50	50	ADGA	
O=C(O)C[C@@H](Cl)C(F)(F)F	1535642741	YZMGUJZUSKJHNZ-UWTATZPHSA-N	176.521	1.631	50	50	ADGA	
N#C/C(=C\c1ccc(F)cc1)C(N)=O	524156	WOEWWPQQUQZVHI-VMPITWQZSA-N	190.177	1.218	50	50	ADGA	
CCCC(CCC)=NNC(=O)NN	670420560	BUDRGMJENYSFKA-UHFFFAOYSA-N	186.259	1.116	50	50	ADGA	
CC[C@H](C)NC(=O)CCl	3103948	NQOKLKIMNNTVAC-YFKPBYRVSA-N	149.621	1.140	50	50	ADGA	in-vitro
C[C@H](Cl)CCl	1591799	KNKRKFALVUDBJE-VKHMYHEASA-N	112.987	1.853	50	50	ADGA	in-vitro
O=C=NCCc1ccc2c(c1)OCO2	2509893	PMNWWZBYKGUQPZ-UHFFFAOYSA-N	191.186	1.294	50	50	ADGA	in-vitro
O=C(O)[C@@H](Cl)Br	8585899	GEHJBWKLJVFKPS-PVQJCKRUSA-N	173.393	1.031	50	50	ADGA	in-vitro
CCn1nccc1CCl	12398291	QXLXOKBFCXKMET-UHFFFAOYSA-N	144.605	1.642	50	50	ADGA	in-vitro
COC[C@@H](C)Br	32161767	PBHYCZIZMTYKAS-SCSAIBSYSA-N	153.019	1.416	50	50	ADGA	in-vitro
CC(C)(C)OC(=O)N1CC(=CC=O)C1	96024409	RBUKQSYGWHYKQQ-UHFFFAOYSA-N	197.234	1.362	50	50	ADGA	
CCCOC(=O)N(N)C(C)C	757131887	MNVHXBSHOBYDLL-UHFFFAOYSA-N	160.217	1.117	50	50	ADGA	
CCOC(=O)N/N=C/c1ccccc1	369932	FHPDVJQZJBNJCK-DHZHZOJOSA-N	192.218	1.767	50	50	ADGA	
CCCCN(C)C(=O)CCl	19488384	FMDCVGFKCSILHT-UHFFFAOYSA-N	163.648	1.484	50	50	ADGA	in-vitro
N#Cc1cncc(CBr)c1	115365915	IUHPOQYVQPBUBT-UHFFFAOYSA-N	197.035	1.848	50	50	ADGA	
CCOCCOC(=O)[C@H](C)Cl	145606208	OPWVAHVZIOIFQE-LURJTMIESA-N	180.631	1.193	50	50	ADGA	
C=C(C=O)CCO[C@@H]1CCCCO1	1875389809	JYNQCOKOFHXVAS-SNVBAGLBSA-N	184.235	1.675	50	50	ADGA	
N#CC(C#N)=Cc1ccccc1O	36588	FHSXHHWBTYNRBD-UHFFFAOYSA-N	170.171	1.823	50	50	ADGA	
CCCCN(N)C(=O)OCC(C)C	757127655	MMBXHZPGIALGCL-UHFFFAOYSA-N	188.271	1.755	50	50	ADGA	
CC(C)[C@H](Br)C(=O)O	162626	UEBARDWJXBGYEJ-BYPYZUCNSA-N	181.029	1.491	50	50	ADGA	in-vitro
O=C/C=C/c1ccc([N+](=O)[O-])o1	2039160	DXWCZMGIIFEEPU-OWOJBTEDSA-N	167.120	1.400	50	50	ADGA	in-vitro
Cn1cc(/C=C/C(=O)Cl)cn1	2549381	VTLZEJLVQCJCRJ-NSCUHMNNSA-N	170.599	1.199	50	50	ADGA	in-vitro
CC[C@@H](C)NC(=O)CCl	3103947	NQOKLKIMNNTVAC-RXMQYKEDSA-N	149.621	1.140	50	50	ADGA	in-vitro
Nc1cccc(OCCCl)c1	19092852	DXXPALPCLCHBSU-UHFFFAOYSA-N	171.627	1.886	50	50	ADGA	in-vitro
C#C[C@@H](C)Br	56960628	PYJVGTWBTIEAMV-SCSAIBSYSA-N	132.988	1.403	50	50	ADGA	
C=C(C)C[C@H]1CC(=O)OC1=O	97950604	ANPMHDUGFOMMJJ-LURJTMIESA-N	154.165	1.042	50	50	ADGA	
CC(C)(C)C(=O)N(N)c1ccccc1	144619481	RPATZRKTIBEDFN-UHFFFAOYSA-N	192.262	1.939	50	50	ADGA	
CN(C(=O)CCl)c1ccc(N)cc1	150042665	QEIHSYGISQYKFL-UHFFFAOYSA-N	198.653	1.470	50	50	ADGA	in-vitro
C[C@@H](Br)C(=O)Cl	1847220	OZGMODDEIHYPRY-UWTATZPHSA-N	171.421	1.535	50	50	ADGA	in-vitro
BrCc1cncnc1	34295135	PPPCEAMFCKQRHG-UHFFFAOYSA-N	173.013	1.372	50	50	ADGA	in-vitro
Cc1ccc([C@H]2C[C@@H]2C(=O)NN)cc1	374052	FIPFFUWDRAOWFF-ZJUUUORDSA-N	190.246	1.088	50	50	ADGA	in-vitro
CC(C)Cl	2041292	ULYZAYCEDJDHCC-UHFFFAOYSA-N	78.542	1.634	50	50	ADGA	in-vitro
CCOC(=O)[C@H](CC(C)C)N=C=O	5227449	SSTQICMSRVMLQN-QMMMGPOBSA-N	185.223	1.300	50	50	ADGA	
CC(C)N1C[C@](C)(CCl)C1=O	1535539029	DJTLBWUWVUNOHU-QMMMGPOBSA-N	175.659	1.482	50	50	ADGA	
COc1ccc(/C=C/C=O)cc1	1531852	AXCXHFKZHDEKTP-NSCUHMNNSA-N	162.188	1.907	50	50	ADGA	endogenous,in-man
N#CC(C#N)=CNCc1ccccc1	18077132	UVAOTWTZTGQRNU-UHFFFAOYSA-N	183.214	1.707	50	50	ADGA	
CN1C=CC(=C(C#N)N=O)C=C1	103685609	GQHODOZUVIFGSI-UHFFFAOYSA-N	161.164	1.503	50	50	ADGA	
C[C@H]1CCC=C2C(=O)OC(=O)[C@H]21	114784762	NKSHSSKEXJLVHV-FSPLSTOPSA-N	166.176	1.042	50	50	ADGA	
N#CCCCl	1641015	GNHMRTZZNHZDDM-UHFFFAOYSA-N	89.525	1.139	50	50	ADGA	in-vitro
CCN(CC)C(=O)[C@H](Cl)C(C)=O	2390953	SEWWCLPPLUYJOT-SSDOTTSWSA-N	191.658	1.051	50	50	ADGA	in-vitro
N#CC(C#N)=Cc1ccc(O)c(O)c1	15331	VTJXFTPMFYAJJU-UHFFFAOYSA-N	186.170	1.528	50	50	ADGA	in-vivo
COC(=O)c1ccccc1N=C=O	2560430	ATFKBWNEVZUSKC-UHFFFAOYSA-N	177.159	1.441	50	50	ADGA	
CC(=O)OCC[C@H](Cl)C(C)=O	5167089	LQKQGYIKTRJVJF-ZETCQYMHSA-N	178.615	1.136	50	50	ADGA	in-vitro
Cn1cnc(CCl)c1	8614783	QVAQFEBMXMVWJD-UHFFFAOYSA-N	130.578	1.159	50	50	ADGA	in-vitro
CCN(C)CCCCl	39274208	RUIVNAFFLBTLTB-UHFFFAOYSA-N	135.638	1.567	50	50	ADGA	
CC[C@@H](Cl)C(=O)O	2038038	RVBUZBPJAGZHSQ-GSVOUGTGSA-N	122.551	1.088	50	50	ADGA	in-vitro
BrCC1COCCOC1	237973457	QDNVTANHVRZPPN-UHFFFAOYSA-N	195.056	1.044	50	50	ADGA	
Cc1ccc(/C=C(\C#N)C(N)=O)s1	43781	VUQFYZGKBHODQK-QPJJXVBHSA-N	192.243	1.449	50	50	ADGA	
CN1CCC[C@H](Br)C1=O	38884973	BCDLQVAFWJZKTG-YFKPBYRVSA-N	192.056	1.002	50	50	ADGA	in-vitro
C[C@@H](Cl)OC(=O)Cl	2242593	QOPVNWQGBQYBBP-REOHCLBHSA-N	142.969	1.947	50	50	ADGA	in-vitro
COc1cccc(CCl)n1	51042717	HVGPUQMGDVWEGP-UHFFFAOYSA-N	157.600	1.829	50	50	ADGA	in-vitro
Cn1nc(C(F)F)cc1C(=O)Cl	143050201	BYWAFHONKQTYDX-UHFFFAOYSA-N	194.568	1.737	50	50	ADGA	
BrC[C@@H]1CCO1	16083109	OMXAGUVERXNCSZ-BYPYZUCNSA-N	151.003	1.170	50	50	ADGA	in-vitro
NC(=O)N/N=C/c1ccccc1Cl	1041730	UCORKYYVARLZQL-VZUCSPMQSA-N	197.625	1.342	50	50	ADGA	
CC[C@@H](Cl)[N+](=O)[O-]	1586658	XEKUXTMJEFPWCG-VKHMYHEASA-N	123.539	1.238	50	50	ADGA	
Oc1cc(Cl)nc(CCl)n1	64033899	XRGQFAWFSGFRSN-UHFFFAOYSA-N	179.006	1.574	50	50	ADGA	
CC(C)(C)C1CCC(C(=O)NN)CC1	370422	KIKKVHHEACDWSX-UHFFFAOYSA-N	198.310	1.829	50	50	ADGA	
BrCC1CC1	2140848	AEILLAXRDHDKDY-UHFFFAOYSA-N	135.004	1.791	50	50	ADGA	in-vitro
CCOC(=O)[C@@H](C)N=C=S	4255785	ALJGYASQFZQQJX-RXMQYKEDSA-N	159.210	1.041	50	50	ADGA	in-vitro
Cc1cnc(CCl)nc1	34345904	DNNMMHYLAVKZJE-UHFFFAOYSA-N	142.589	1.524	50	50	ADGA	in-vitro
Nc1ccc2c(c1)NC(=O)[C@@H](Cl)C2	91695955	QHYWQQWRLJBHEM-ZETCQYMHSA-N	196.637	1.371	50	50	ADGA	
C/C=C/C(=O)OC(=O)/C=C/C	95818015	VJDDQSBNUHLBTD-GGWOSOGESA-N	154.165	1.208	50	50	ADGA	
OB(O)Cc1ccc(Cl)cc1F	170000984	DUVMVOWGDAWICU-UHFFFAOYSA-N	188.394	1.034	50	50	ADGA	
C=CCOC(=O)Cl	2033143	CAEWJEXPFKNBQL-UHFFFAOYSA-N	120.535	1.548	50	50	ADGA	
ClCCN1C[C@H]2CC[C@H]1C2	100303963	WTFWACGSIFBKPP-YUMQZZPRSA-N	159.660	1.710	50	50	ADGA	in-vitro
NC(=O)CCCCCBr	1562715	LGCGXHIRLZORQA-UHFFFAOYSA-N	194.072	1.427	50	50	ADGA	in-vitro
O[C@H]1CCCC[C@@H]1Cl	3860265	NYEWDMNOXFGGDX-WDSKDSINSA-N	134.606	1.529	50	50	ADGA	in-vitro
CCCCOC(=O)CCl	1591784	YJRGMUWRPCPLNH-UHFFFAOYSA-N	150.605	1.569	50	50	ADGA	
FC(F)(F)CBr	50885770	TZNJHEHAYZJBHR-UHFFFAOYSA-N	162.936	1.944	50	50	ADGA	
ClC[C@@H]1CCCc2nccn21	1535643533	IDSQBFGYHABQAY-ZETCQYMHSA-N	170.643	1.999	50	50	ADGA	
Cc1noc(CCl)c1[N+](=O)[O-]	521399164	GSSWSCRYBMTIGX-UHFFFAOYSA-N	176.559	1.630	50	50	ADGA	in-vitro
S=C=NCC1CC1	2510191	YRJONJBJAYHHQB-UHFFFAOYSA-N	113.185	1.499	50	50	ADGA	in-vitro
COc1ccc(/C=C\C=O)cc1	12410287	AXCXHFKZHDEKTP-IHWYPQMZSA-N	162.188	1.907	50	50	ADGA	biogenic,in-vitro
[C-]#[N+]Cn1nnc2ccccc21	94781594	YZTNZXMSOPEFKC-UHFFFAOYSA-N	158.164	1.308	50	50	ADGA	in-vitro
Cc1nn(CCl)c(C)c1[N+](=O)[O-]	2536481	CDCFMFTWXASYGO-UHFFFAOYSA-N	189.602	1.604	50	50	ADGA	
C[C@@H](N=C=O)C(F)(F)F	85652865	MLFOVJOEMUMSNN-GSVOUGTGSA-N	139.076	1.273	50	50	ADGA	
NC(=S)CCCCl	199333686	LUBXNSJJLPLNIY-UHFFFAOYSA-N	137.635	1.292	50	50	ADGA	
O=C(Cl)c1ccc([N+](=O)[O-])o1	1621102	OLEFNFXYGGTROA-UHFFFAOYSA-N	175.527	1.567	50	50	ADGA	in-vitro
O=C(Cl)OCCl	4521315	JYWJULGYGOLCGW-UHFFFAOYSA-N	128.942	1.558	50	50	ADGA	in-vitro
O=c1cc(CCl)nc(C2CC2)[nH]1	8764059	QAQUTJMSBGEFAX-UHFFFAOYSA-N	184.626	1.386	50	50	ADGA	in-vitro
O=C1CCC[C@H]1Br	33992167	KZBPPOPPFUDSOP-SCSAIBSYSA-N	163.014	1.503	50	50	ADGA	in-vitro
NC(=O)c1ccccc1NCCCl	39398367	GIOSKUACDFONCO-UHFFFAOYSA-N	198.653	1.436	50	50	ADGA	
C[C@H]1CCC=C1C#N	43198715	LOCRVKDXTNUOLV-LURJTMIESA-N	107.156	1.866	50	50	ADGA	
C=C[Si](C)(C)OCC	169744960	JEWCZPTVOYXPGG-UHFFFAOYSA-N	130.263	1.953	50	50	ADGA	in-vitro
COC(=O)/C(C#N)=C/c1ccncc1	135325	RBCLFTGBNHJBGD-RMKNXTFCSA-N	188.186	1.162	50	50	ADGA	
CN(C)C(=O)O[Si](C)(C)C	170159156	RDEKHAYBXPYQJQ-UHFFFAOYSA-N	161.277	1.520	50	50	ADGA	
CCSCCCl	1712614	GBNVXYXIRHSYEG-UHFFFAOYSA-N	124.636	1.978	50	50	ADGA	
CN1CC[C@H](CCl)C1	4344074	JHHRQVTUROCUDM-ZCFIWIBFSA-N	133.622	1.177	50	50	ADGA	in-vitro
Cc1occc1N=C=O	12370513	SMDGMPKSJDTEJQ-UHFFFAOYSA-N	123.111	1.555	50	50	ADGA	in-vitro
Cn1cc(CCCl)cn1	60711241	OAYGXNCRHZTQEB-UHFFFAOYSA-N	144.605	1.201	50	50	ADGA	in-vitro
CC[C@@](O)(C#N)C(F)(F)F	95676907	MFDZRGPBIWWYFA-SCSAIBSYSA-N	153.103	1.213	50	50	ADGA	in-vitro
ClCCI	95698288	JTWWWQGSFTWWDL-UHFFFAOYSA-N	190.411	1.660	50	50	ADGA	in-vitro
Cn1nc(C(C)(C)C)cc1N=C=O	71792212	GVPRZDDZDJLKII-UHFFFAOYSA-N	179.223	1.685	50	50	ADGA	
CC(=O)NNc1ccccc1[N+](=O)[O-]	3921236	YEMZEMNLHVJVJK-UHFFFAOYSA-N	195.178	1.058	50	50	ADGA	
O=C1C[C@@H](c2ccccc2F)C(=O)O1	101477444	FZCOHKXELKHKAR-ZETCQYMHSA-N	194.161	1.383	50	50	ADGA	in-vitro
NN(CC1CCC1)C(=O)C1CCC1	757132801	XEFBRYNJXWDEJX-UHFFFAOYSA-N	182.267	1.289	50	50	ADGA	
CN1CCC[C@@H](CCl)C1=O	1535645775	WSFUKRQQUXPWPD-LURJTMIESA-N	161.632	1.094	50	50	ADGA	
[C-]#[N+][C@@H](C(=O)OCC)C(C)C	100000343	BEZYSHYRUGMEES-SSDOTTSWSA-N	155.197	1.493	50	50	ADGA	in-vitro
Cc1ccc([C@@H]2C[C@@H]2C(=O)NN)cc1	374053	FIPFFUWDRAOWFF-UWVGGRQHSA-N	190.246	1.088	50	50	ADGA	in-vitro
CC[C@H](Br)C(=O)OC	1589665	UFQQDNMQADCHGH-BYPYZUCNSA-N	181.029	1.333	50	50	ADGA	in-vitro
C=C(C=O)CC	1845569	GMLDCZYTIPCVMO-UHFFFAOYSA-N	84.118	1.152	50	50	ADGA	in-vitro
BrCc1cccnn1	2548440	CEBUNOCBCPXDNP-UHFFFAOYSA-N	173.013	1.372	50	50	ADGA	in-vitro
BrCC[C@@H]1CCCCN1	6678051	UISQNTXFRUUKBZ-ZETCQYMHSA-N	192.100	1.914	50	50	ADGA	in-vitro
Cc1ccc([C@H]2C[C@H]2C(=O)NN)cc1	374048	FIPFFUWDRAOWFF-NXEZZACHSA-N	190.246	1.088	50	50	ADGA	in-vitro
COC(=O)[C@H](Br)C(C)C	1589666	CKDTYRDFEIGXNO-RXMQYKEDSA-N	195.056	1.579	50	50	ADGA	in-vitro
O=C(Cl)n1cccn1	91305876	NJXRORHHSPMXRO-UHFFFAOYSA-N	130.534	1.090	50	50	ADGA	in-vitro
[N-]=[N+]=NCCSSCCO	307051803	NVUXJTRJLAYMKH-UHFFFAOYSA-N	179.270	1.670	50	50	ADGA	in-vitro
CC(=O)Oc1ccc(C(=O)Cl)cc1	2574144	CGEOYYBCLBIBLG-UHFFFAOYSA-N	198.605	1.991	50	50	ADGA	
CC1(C(Cl)Cl)OCCO1	5762595	OHXLAOJLJWLEIP-UHFFFAOYSA-N	171.023	1.553	50	50	ADGA	
N#C/C(=C\c1ccc(F)cc1)C(=O)O	1625445	OBZAFMILNGLRAL-VMPITWQZSA-N	191.161	1.817	50	50	ADGA	
OCCCCCCBr	2242705	FCMCSZXRVWDVAW-UHFFFAOYSA-N	181.073	1.934	50	50	ADGA	in-vivo
O=C=Nc1ccccc1F	164839	VZNCSZQPNIEEMN-UHFFFAOYSA-N	137.113	1.793	50	50	ADGA	
CCOC(=O)C[C@H](C)Br	2042959	OPXQLUFLTHEZST-YFKPBYRVSA-N	195.056	1.723	50	50	ADGA	
O=C(Cl)COc1cccc(F)c1	9245895	NEYIIDYMXSZXSP-UHFFFAOYSA-N	188.585	1.970	50	50	ADGA	
Cc1ccccc1[C@H]1CC(=O)OC1=O	101684626	TWFVPMUXNGILGY-SECBINFHSA-N	190.198	1.552	50	50	ADGA	
O=C(Cl)N1CCCCC1	403375	BIFDXOOJPDHKJH-UHFFFAOYSA-N	147.605	1.831	50	50	ADGA	in-vitro
CCS(=O)(=O)[C@H](C)Cl	45069249	PPLPUQSDHSUTOX-SCSAIBSYSA-N	156.634	1.006	50	50	ADGA	
Nc1ncccc1CCl	21984220	LFZLYRMLFKINJA-UHFFFAOYSA-N	142.589	1.403	50	50	ADGA	in-vitro
N#Cc1ccc(CCl)cn1	34289367	FHMVOYGAZCZVOX-UHFFFAOYSA-N	152.584	1.692	50	50	ADGA	in-vitro
O=C(CCl)c1c[nH]c2ccncc12	166460872	NIJRXACFNCQRKO-UHFFFAOYSA-N	194.621	1.984	50	50	ADGA	
O=C(CCl)[C@]12CCC[C@H]1C2	575534992	ZSZMKHRNJSNUAX-XPUUQOCRSA-N	158.628	1.985	50	50	ADGA	
CN1CCC[C@@H](Br)C1=O	38884975	BCDLQVAFWJZKTG-RXMQYKEDSA-N	192.056	1.002	50	50	ADGA	in-vitro
Cc1ccc([C@@H]2CC(=O)OC2=O)cc1	101477436	WDDSEOFVRDWKOW-VIFPVBQESA-N	190.198	1.552	50	50	ADGA	
NNC(=O)c1ccc(Cl)cc1F	19271388	ISOHDQPNKZKLST-UHFFFAOYSA-N	188.589	1.083	50	50	ADGA	
CCCCN(CC)C(=O)CCl	19516465	UYWAAEYPCHPYEN-UHFFFAOYSA-N	177.675	1.874	50	50	ADGA	in-vitro
C[C@@H]1CC[C@@H](O)[C@@H](C(=O)CCl)C1	25624736	QFRJYOQSODJUAT-GJMOJQLCSA-N	190.670	1.591	50	50	ADGA	
FC1(CBr)CCOCC1	238664204	MFHKAOIGDZSSCS-UHFFFAOYSA-N	197.047	1.900	50	50	ADGA	in-vitro
C[C@@]1(CCl)CN(C2CC2)C1=O	1535539037	FZDCOFJQRDYZAS-MRVPVSSYSA-N	173.643	1.236	50	50	ADGA	
COC(=O)[C@H]1C[C@@H](Cl)C1	299805483	PYLWYAGIWDJBMC-SYDPRGILSA-N	148.589	1.177	50	50	ADGA	
N#C[C@@H](O)c1ccccc1	8100869	NNICRUQPODTGRU-MRVPVSSYSA-N	133.150	1.244	50	50	ADGA	endogenous,in-man
FC(F)(F)c1nc(CCl)no1	12362081	UANFFSNPYKTHJF-UHFFFAOYSA-N	186.520	1.827	50	50	ADGA	in-vitro
C[Si](C)(C)N=C=S	169743097	XLTUPERVRFLGLJ-UHFFFAOYSA-N	131.276	1.924	50	50	ADGA	
ClC[C@H]1CC2(CC2)CN1	1535642014	YNLKYINEPQRLEZ-ZCFIWIBFSA-N	145.633	1.367	50	50	ADGA	
CC(C)CC(=O)Cl	2015931	ISULZYQDGYXDFW-UHFFFAOYSA-N	120.579	1.798	50	50	ADGA	in-vitro
CC#CCOC(=O)Cl	2564822	MFKKPMUEGDJJSL-UHFFFAOYSA-N	132.546	1.385	50	50	ADGA	
O[C@H]1CCCC[C@H]1Br	4946526	AAMCLCZHZXKWRV-RITPCOANSA-N	179.057	1.685	50	50	ADGA	
NC[C@@H](Cl)c1ccccc1	6116191	IUAYUYABWKLCER-MRVPVSSYSA-N	155.628	1.925	50	50	ADGA	
CCCN1CCC(C(=O)Cl)CC1	140691848	QWOKUEHKTGNNIV-UHFFFAOYSA-N	189.686	1.874	50	50	ADGA	
O=C(CCl)[C@@]12CCC[C@@H]1C2	575534989	ZSZMKHRNJSNUAX-HTRCEHHLSA-N	158.628	1.985	50	50	ADGA	
BrCC1CCOCC1	2510758	LMOOYAKLEOGKJR-UHFFFAOYSA-N	179.057	1.808	50	50	ADGA	in-vitro
O=C(Cl)C(F)(F)C(F)F	2526255	BASQMECTPQYEIA-UHFFFAOYSA-N	164.485	1.652	50	50	ADGA	in-vitro
Cc1ccc(CNC(=O)CCl)cc1	3268116	QCIRGXWKIPTSIZ-UHFFFAOYSA-N	197.665	1.850	50	50	ADGA	in-vitro
BrCc1cnccn1	39121226	VNMORBLLLTZLLT-UHFFFAOYSA-N	173.013	1.372	50	50	ADGA	in-vitro
CC(C)(C)C(=O)N(N)c1ccccn1	757127523	KYHYRSUSEWICIG-UHFFFAOYSA-N	193.250	1.334	50	50	ADGA	
BrCC1CC2(COC2)C1	952958936	UMHVUIMGQJOBTO-UHFFFAOYSA-N	191.068	1.808	50	50	ADGA	
CCOC(=O)[C@@H](CC(C)C)N=C=O	2555314	SSTQICMSRVMLQN-MRVPVSSYSA-N	185.223	1.300	50	50	ADGA	
Cc1ccc(N(C)NC=O)cc1	294987	DZZSFOXLUPNCKJ-UHFFFAOYSA-N	164.208	1.092	50	50	ADGA	
Cc1nnsc1C(=O)Cl	2555783	SDNDOCTUXWLDIX-UHFFFAOYSA-N	162.601	1.226	50	50	ADGA	in-vitro
N[C@H]1c2ccccc2C[C@H]1Cl	4072696	PHUGLTBYXURQLG-BDAKNGLRSA-N	167.639	1.850	50	50	ADGA	
O=C(CCCl)Nc1cccnc1	5338168	IYXLAUXULIROGJ-UHFFFAOYSA-N	184.626	1.649	50	50	ADGA	in-vitro
[C-]#[N+][C@H](CC(C)C)C(=O)OCC	100000345	JTJREGZYNZVSGX-MRVPVSSYSA-N	169.224	1.883	50	50	ADGA	in-vitro
CC(C)(C)C(=O)Cl	1534960	JVSFQJZRHXAUGT-UHFFFAOYSA-N	120.579	1.798	50	50	ADGA	in-vitro
O=C(CCl)CNCc1ccco1	54969025	NTIMCTCARLJBLC-UHFFFAOYSA-N	187.626	1.177	50	50	ADGA	
COCn1ccnc1CCl	67425308	LXNADAONQNOPRJ-UHFFFAOYSA-N	160.604	1.226	50	50	ADGA	
C[C@H](C(=O)Cl)[C@@H](C)C(=O)Cl	101020515	VZURCUDRBDOEMA-ZXZARUISSA-N	183.034	1.789	50	50	ADGA	
CCN(CC)C(=O)CCl	156869	CQQUWTMMFMJEFE-UHFFFAOYSA-N	149.621	1.094	50	50	ADGA	
CN(C=CC=O)c1ccccc1	1857790700	YLMOTKLYENPQLK-UHFFFAOYSA-N	161.204	1.835	50	50	ADGA	
COC(=O)[C@@H](SC#N)C(C)C	410020	LSEGCFPIEOVPKB-LURJTMIESA-N	173.237	1.398	50	50	ADGA	
CC(C)(C)N=C=O	1849985	MGOLNIXAPIAKFM-UHFFFAOYSA-N	99.133	1.121	50	50	ADGA	in-vitro
C[C@H](CO)CBr	2560368	KIBOHRIGZMLNNS-BYPYZUCNSA-N	153.019	1.010	50	50	ADGA	in-vitro
CC(C)CS(=O)(=O)[C@H](C)Cl	45069233	MEMYRGCWEZTGOE-ZCFIWIBFSA-N	184.688	1.642	50	50	ADGA	
O=C/C=C/c1ccccc1	1532777	KJPRLNWUNMBNBZ-QPJJXVBHSA-N	132.162	1.899	50	50	ADGA	endogenous,in-man
Cl[C@H]1CN2CCC1CC2	1627168	NOLVABYTFMDREN-ZETCQYMHSA-N	145.633	1.319	50	50	ADGA	
O=C=NCc1ccccc1F	2389317	UKESSRSRKDVNBC-UHFFFAOYSA-N	151.140	1.662	50	50	ADGA	in-vitro
CCn1nccc1C(=O)Cl	2521283	YBJYEXJPLMKAEC-UHFFFAOYSA-N	158.588	1.282	50	50	ADGA	in-vitro
N#CC1(O)CCCCC1	8681667	ZDBRPNZOTCHLSP-UHFFFAOYSA-N	125.171	1.205	50	50	ADGA	
CC(=O)SCCCCl	1635551	IOLUCUQNAZTKMN-UHFFFAOYSA-N	152.646	1.895	50	50	ADGA	in-vitro
O=C(CCl)CCl	1648213	SUNMBRGCANLOEG-UHFFFAOYSA-N	126.970	1.033	50	50	ADGA	in-vitro
C[C@@H](N=C=S)C(=O)OC(C)(C)C	757186944	GNNHCAGBCATSRV-ZCFIWIBFSA-N	187.264	1.819	50	50	ADGA	
CC1=C(C#N)C(=O)OC(C)(C)C1	4548775	ZOXMUJGZDRCBIV-UHFFFAOYSA-N	165.192	1.552	50	50	ADGA	
BrCc1cccnc1	11535817	KHCXGFNZZRXOND-UHFFFAOYSA-N	172.025	1.977	50	50	ADGA	
CC1(C)OC[C@@H]([C@H]2O[C@@H]2CCl)O1	86042949	OKMHBGNYJQGAMT-VQVTYTSYSA-N	192.642	1.144	50	50	ADGA	
N#CC1=C(C#N)[C@H]2C=C[C@H]1C2	100941558	XKDBHCJBKRLHRJ-BQBZGAKWSA-N	142.161	1.536	50	50	ADGA	
Cc1nnc(NC(=O)CCl)s1	1433482	YDRMIMUGNZLYMQ-UHFFFAOYSA-N	191.643	1.024	50	50	ADGA	in-vitro
COC(=O)CCCCCl	1709928	JAVHFVJOWIQHII-UHFFFAOYSA-N	150.605	1.569	50	50	ADGA	in-vitro
Cc1cc(/C=C(/C#N)C(=O)O)oc1C	5680902	OJECHMKTHJTQJY-YWEYNIOJSA-N	191.186	1.888	50	50	ADGA	
O=C1OC(=O)c2c(F)cccc21	8100899	WWJAZKZLSDRAIV-UHFFFAOYSA-N	166.107	1.136	50	50	ADGA	
ClCCCn1ccnc1	22164575	ALIORLVEFABXRY-UHFFFAOYSA-N	144.605	1.512	50	50	ADGA	
CCOC(=O)[C@@H](Br)CC	1648274	XIMFCGSNSKXPBO-YFKPBYRVSA-N	195.056	1.723	50	50	ADGA	
COC(=C(C#N)C#N)C1CC1	141204321	RZKPJBMCLBDIGJ-UHFFFAOYSA-N	148.165	1.344	50	50	ADGA	
CCCCNC(=O)CCl	1591768	XBTFKFOPYRYZDH-UHFFFAOYSA-N	149.621	1.142	50	50	ADGA	in-vitro
CCCOCCCl	2522731	BHDSGQOSIWVMJW-UHFFFAOYSA-N	122.595	1.652	50	50	ADGA	in-vitro
C[C@@H](Br)C(=O)C1CC1	39054939	NPNNSQQYZVWPMG-SCSAIBSYSA-N	177.041	1.749	50	50	ADGA	in-vitro
C=C(C)C(=O)OC(=O)C(=C)C	59635338	DCUFMVPCXCSVNP-UHFFFAOYSA-N	154.165	1.208	50	50	ADGA	in-vitro
O=C(Cl)C[C@H]1CCCC1=O	238545166	LYZITPYVBZFHQM-RXMQYKEDSA-N	160.600	1.511	50	50	ADGA	
ClC[C@H](Cl)[C@@H]1CO1	1598462	UKXROSORAUTSSH-IMJSIDKUSA-N	140.997	1.231	50	50	ADGA	
N#CCCCBr	1672936	CQPGDDAKTTWVDD-UHFFFAOYSA-N	148.003	1.685	50	50	ADGA	in-vitro
O=C(Cl)c1ccco1	1846582	OFTKFKYVSBNYEC-UHFFFAOYSA-N	130.530	1.659	50	50	ADGA	
ClCCc1ncc[nH]1	59269062	FHAYLJXXFOEIJC-UHFFFAOYSA-N	130.578	1.191	50	50	ADGA	in-vitro
O[C@@H](CBr)C(F)(F)F	4242156	VBHIIZIQRDVGDH-REOHCLBHSA-N	192.962	1.305	50	50	ADGA	in-vitro
N#C[C@H](O)c1ccccc1	8100870	NNICRUQPODTGRU-QMMMGPOBSA-N	133.150	1.244	50	50	ADGA	endogenous,in-man
C[C@@H]1CC[C@H]2C(=O)OC(=O)[C@@H]2C1	100008603	FKBMTBAXDISZGN-FSDSQADBSA-N	168.192	1.122	50	50	ADGA	in-vitro
CN(C)S(F)(F)F	100037356	SAVQQRYWWAGSQW-UHFFFAOYSA-N	133.138	1.921	50	50	ADGA	in-vitro
C[C@@](Cl)(CCl)C(=O)O	1760646	LRGIIZXVSULULZ-SCSAIBSYSA-N	156.996	1.307	50	50	ADGA	in-vitro
O=C1C[C@@H](c2ccccc2)C(=O)O1	100025341	HDFKMLFDDYWABF-QMMMGPOBSA-N	176.171	1.244	50	50	ADGA	in-vitro
Cc1nnc(CCl)s1	34593190	KMLZHRLGMVZPGX-UHFFFAOYSA-N	148.618	1.585	50	50	ADGA	in-vitro
CCc1cc(C(=O)Cl)no1	34928944	WDGWKCWPCNKPKD-UHFFFAOYSA-N	159.572	1.616	50	50	ADGA	in-vitro
N#Cc1cccnc1CBr	82046804	LZFBCKWHXALVPQ-UHFFFAOYSA-N	197.035	1.848	50	50	ADGA	in-vitro
O=c1cc(CCl)nc2ccccn12	265961	QANDFEYEAYUSKD-UHFFFAOYSA-N	194.621	1.433	50	50	ADGA	
COc1cc([N+](=O)[O-])ccc1N=C=O	4978011	VOTZJLLPYYCZRY-UHFFFAOYSA-N	194.146	1.571	50	50	ADGA	in-vitro
FCCN=C=S	196222821	JROMEDPVTPKCNU-UHFFFAOYSA-N	105.137	1.059	50	50	ADGA	
CCN(CC)CCCN=C=S	2168503	QPBVKSLJBRCKIF-UHFFFAOYSA-N	172.297	1.821	50	50	ADGA	in-vitro
CCCC/C=C/[C@H]1CC(=O)OC1=O	100056547	MHALQPUFCVTXKV-GJIOHYHPSA-N	182.219	1.823	50	50	ADGA	in-vitro
C[C@H](C#N)O[Si](C)(C)C	169925873	ZJHXBGWQNOKLCZ-ZCFIWIBFSA-N	143.262	1.750	50	50	ADGA	
O=C(CCl)CC1CCC1	220128812	LGWCGQAGKGOUAS-UHFFFAOYSA-N	146.617	1.985	50	50	ADGA	
Cc1cnnc(CCl)c1	261507723	LODUWGZKBAXMLB-UHFFFAOYSA-N	142.589	1.524	50	50	ADGA	
C[C@H]1C[C@@H]1C(=O)Cl	1766064	KNSMKLZZQPGJRN-IMJSIDKUSA-N	118.563	1.408	50	50	ADGA	in-vitro
COCCCCl	2547543	BQLHMMQUVJCTAN-UHFFFAOYSA-N	108.568	1.262	50	50	ADGA	in-vitro
C[C@@]1(c2ccccc2)CC(=O)OC1=O	100491824	AEEWWNZSKBVUBZ-NSHDSACASA-N	190.198	1.418	50	50	ADGA	in-vitro
CC(=O)O[C@@H]1[C@H]2CC[C@H]1[C@@H](Cl)C2	254628745	FLVGIVYKWBKLOD-XSPKLOCKSA-N	188.654	1.955	50	50	ADGA	
CC(=O)N/N=C(\C)c1csc(C)n1	306702010	ZSCXHHDFACGGOE-BJMVGYQFSA-N	197.263	1.312	50	50	ADGA	
ClCCc1cnc[nH]1	13283532	LJBSKUABXVDRGS-UHFFFAOYSA-N	130.578	1.191	50	50	ADGA	in-vitro
Cc1c[nH]c(CCl)c(C)c1=O	100027569	ZYOPGXVIDGBHLM-UHFFFAOYSA-N	171.627	1.731	50	50	ADGA	in-vitro
C[C@@H](Cl)C(=O)N1CCCCC1	3316833	KQDJFMIFLYHGOL-SSDOTTSWSA-N	175.659	1.626	50	50	ADGA	in-vitro
N#C[C@H](Cl)Cn1ccnc1	39216426	LDSRKABXPNTTOS-LURJTMIESA-N	155.588	1.014	50	50	ADGA	
C[C@]1(c2ccccc2)CC(=O)OC1=O	100491821	AEEWWNZSKBVUBZ-LLVKDONJSA-N	190.198	1.418	50	50	ADGA	in-vitro
O=C(O)C1CSSC1	901181	AYGMEFRECNWRJC-UHFFFAOYSA-N	150.224	1.082	50	50	ADGA	endogenous,in-man
O=C(OCCCl)OCCCl	1693387	WQULVXNWEYLDJY-UHFFFAOYSA-N	187.022	1.617	50	50	ADGA	
CC[C@@H](C)[C@H](N=C=S)C(=O)O	757186287	BPZIDJNTUHMIBS-RITPCOANSA-N	173.237	1.589	50	50	ADGA	
N#CSc1ccc(N)cc1F	38537447	OPLCEAFQQKDBMG-UHFFFAOYSA-N	168.196	1.981	50	50	ADGA	in-vitro
O=C(CCCCl)c1ncco1	43210510	DPHCBDRFDALYNW-UHFFFAOYSA-N	173.599	1.876	50	50	ADGA	
C=CCCI	81119992	VUSYNHBKPCGGCI-UHFFFAOYSA-N	182.004	1.998	50	50	ADGA	in-vitro
C[C@H](N=C=O)C(F)(F)F	85652864	MLFOVJOEMUMSNN-VKHMYHEASA-N	139.076	1.273	50	50	ADGA	
CC(C)=C[C@@H]1[C@@H](C(=O)NN)C1(C)C	3267879	ONNOJEVCFHFAQR-SFYZADRCSA-N	182.267	1.215	50	50	ADGA	in-vitro
CC(=O)C(F)(F)CBr	167827342	WNHLNMKESGPKNJ-UHFFFAOYSA-N	186.983	1.606	50	50	ADGA	
C#CCCOC(=O)Cl	2387284	SFGWUXNQJVLABT-UHFFFAOYSA-N	132.546	1.385	50	50	ADGA	in-vitro
O=C=N[C@@H]1C[C@H]1c1ccccc1	4522578	DYUXVJAFBUZREW-VHSXEESVSA-N	159.188	1.878	50	50	ADGA	in-vitro
IC1CC1	88242795	VLODBNNWEWTQJX-UHFFFAOYSA-N	167.977	1.584	50	50	ADGA	in-vitro
O=C(O)[C@@H]1CC[C@@H](Cl)N[C@H]1Cl	261507344	HPEATWHRNZPORO-MROZADKFSA-N	198.049	1.200	50	50	ADGA	
O=C(CCl)c1ccns1	521398906	PBCOCFDXZGIIJY-UHFFFAOYSA-N	161.613	1.565	50	50	ADGA	
CC[C@@H](C)[C@@H](N=C=S)C(=O)O	757186285	BPZIDJNTUHMIBS-PHDIDXHHSA-N	173.237	1.589	50	50	ADGA	
COC(=O)CCC[Si](C)(C)OC	198928415	PTJLOOVRFUOYQC-UHFFFAOYSA-N	190.315	1.791	50	50	ADGA	
O=C1CC2(CSSC2)C1	950757164	CKSXZGVEFFHIOW-UHFFFAOYSA-N	160.263	1.731	50	50	ADGA	
O=C(Cl)N1CCCC1	407001	XACWJIQLDLUFSR-UHFFFAOYSA-N	133.578	1.441	50	50	ADGA	
C/C(=N\NC(=O)CC#N)c1ccco1	4995997	VXYSUMCYEJFUPP-YRNVUSSQSA-N	191.190	1.033	50	50	ADGA	
COc1ccc(N=C=O)cc1F	19737281	FSSWSWKARIEXDN-UHFFFAOYSA-N	167.139	1.802	50	50	ADGA	in-vitro
Fc1ncccc1CCl	39050615	HLNYUNAAFVNAMI-UHFFFAOYSA-N	145.564	1.960	50	50	ADGA	in-vitro
Cc1ccc(/C=N/NC(=O)C2CC2)o1	438516	RLJYTGVENKFOCI-IZZDOVSWSA-N	192.218	1.448	50	50	ADGA	
COC(=O)c1ccc(N=C=O)cc1	1719538	FQDDBYGPHUUTRN-UHFFFAOYSA-N	177.159	1.441	50	50	ADGA	
CCC#CCCl	2556936	JBKXDMAPOZZDCE-UHFFFAOYSA-N	102.564	1.639	50	50	ADGA	
O=C(Cl)c1cccnc1F	39056099	JVHBILBNECDYIY-UHFFFAOYSA-N	159.547	1.600	50	50	ADGA	in-vitro
C=C(Cl)C#N	1603500	OYUNTGBISCIYPW-UHFFFAOYSA-N	87.509	1.262	50	50	ADGA	in-vitro
C=C(C#N)C(=O)OCCCC	2033854	JJJFUHOGVZWXNQ-UHFFFAOYSA-N	153.181	1.409	50	50	ADGA	investigational
O=CCCCCCl	32302927	ZNLHWEDEIKEQDK-UHFFFAOYSA-N	120.579	1.594	50	50	ADGA	in-vitro
CCOc1ccc(/C=C/B(O)O)cc1	169977563	UHEQOOVSZPCVBF-BQYQJAHWSA-N	192.023	1.111	50	50	ADGA	
O=C(CCl)NC1CCCC1	1442041	SQWLIYWNXLKVGA-UHFFFAOYSA-N	161.632	1.284	50	50	ADGA	in-vitro
CN(C)C(=O)N(N)c1ccc(F)cc1	757127812	NNAJQXVPLKTIFF-UHFFFAOYSA-N	197.213	1.187	50	50	ADGA	
ClCCO[C@H]1CCCCO1	1724276	ZVVQFPGYDBUGQB-ZETCQYMHSA-N	164.632	1.768	50	50	ADGA	in-vitro
COC(=O)c1cccc(C(=O)Cl)c1	12370904	UTGGIQHJOAPIPD-UHFFFAOYSA-N	198.605	1.852	50	50	ADGA	in-vitro
CC(C)(C)[Si](C)(C)ON	169746780	SSUCKKNRCOFUPT-UHFFFAOYSA-N	147.294	1.882	50	50	ADGA	
O=C(O)[C@@H]1CC[C@@H](Cl)N[C@@H]1Cl	261507347	HPEATWHRNZPORO-WISUUJSJSA-N	198.049	1.200	50	50	ADGA	
COc1cc(SC#N)ccc1N	395042	ZCZSEMZIAKTBGZ-UHFFFAOYSA-N	180.232	1.851	50	50	ADGA	
CCO[C@H](Cl)CCl	1635706	NNBUKAPOVBEMNI-BYPYZUCNSA-N	143.013	1.827	50	50	ADGA	
CN(/C=C/C=O)c1ccccc1	2556482	YLMOTKLYENPQLK-VMPITWQZSA-N	161.204	1.835	50	50	ADGA	in-vitro
OB(O)Cc1cccc(Cl)c1F	228352981	CGJCYHWHQFKDCF-UHFFFAOYSA-N	188.394	1.034	50	50	ADGA	
CCCC/C=C/C=O	2017189	NDFKTBCGKNOHPJ-AATRIKPKSA-N	112.172	1.932	50	50	ADGA	endogenous,in-man
CC1=C(C#N)[C@@H]2[C@@H](/C1=N/O)C2(C)C	100497396	YJXZYKIERAACAC-FINVEZQKSA-N	176.219	1.942	50	50	ADGA	
N#CC(C#N)=C1NC(=N)c2ccccc21	32232892	BDXWTIVCFJPDDL-UHFFFAOYSA-N	194.197	1.373	50	50	ADGA	in-vitro
N#C/C(C=O)=C\c1ccco1	2509368	ZDACVGXCCPUBBA-QPJJXVBHSA-N	147.133	1.385	50	50	ADGA	
O=C=NCc1cccs1	19730697	CDDYYRHLZPJLPD-UHFFFAOYSA-N	139.179	1.584	50	50	ADGA	in-vitro
NN(C(=O)OC1CCCC1)C1CC1	757131118	CRWBYAYLLCTHLB-UHFFFAOYSA-N	184.239	1.404	50	50	ADGA	
ClCC1(CCl)COC1	1632231	CXURGFRDGROIKG-UHFFFAOYSA-N	155.024	1.481	50	50	ADGA	
ClCc1ccccn1	8294964	NJWIMFZLESWFIM-UHFFFAOYSA-N	127.574	1.820	50	50	ADGA	in-vitro
O=C=Nc1ccc(N=C=O)cc1	1609917	ALQLPWJFHRMHIU-UHFFFAOYSA-N	160.132	1.621	50	50	ADGA	in-vitro
CCC[C@@H](C)N=C=O	62821996	HOSRHDUJWMTWRD-ZCFIWIBFSA-N	113.160	1.511	50	50	ADGA	in-vitro
O=C(CCl)c1ccc(O)c(O)c1	1592068	LWTJEJCZJFZKEL-UHFFFAOYSA-N	186.594	1.519	50	50	ADGA	in-vitro
C[N+](C)(C)CCBr	1664800	VQHMRKMHWCMMTG-UHFFFAOYSA-N	167.070	1.088	50	50	ADGA	in-vitro
O=C(Cl)c1cccc2c1OCCO2	4277238	IEWVBBWTJOHHCY-UHFFFAOYSA-N	198.605	1.837	50	50	ADGA	in-vitro
O=C(CCl)N1CCCCC1	154443	NSWLMOHUXYULKL-UHFFFAOYSA-N	161.632	1.238	50	50	ADGA	in-vitro
O=C(CCCl)NC1CCCC1	5638844	BQKNSWFSFZEJCJ-UHFFFAOYSA-N	175.659	1.674	50	50	ADGA	in-vitro
O=C1OC(=O)C2=C1CCCCC2	101042772	CVNJOSWQRUPTGE-UHFFFAOYSA-N	166.176	1.331	50	50	ADGA	
C[Si](C)(O)c1ccc(Cl)cc1	169975195	KOCSUCCLZUOSOV-UHFFFAOYSA-N	186.714	1.744	50	50	ADGA	in-vitro
COCCOCCCBr	2379570	XXRSNYDVVFLAPC-UHFFFAOYSA-N	197.072	1.434	50	50	ADGA	in-vitro
CC(C)(C)NC(=O)CCl	1586620	NQVPSGXLCXZSTB-UHFFFAOYSA-N	149.621	1.140	50	50	ADGA	in-vitro
CC/C=C/C=C/C=O	2567938	SATICYYAWWYRAM-VNKDHWASSA-N	110.156	1.708	50	50	ADGA	biogenic,in-vitro
BrC[C@H]1CCCCO1	4529153	MHNWCBOXPOLLIB-ZCFIWIBFSA-N	179.057	1.950	50	50	ADGA	
O=C=Nc1cccc(F)c1F	54206901	GSYUYIOROOKTAN-UHFFFAOYSA-N	155.103	1.932	50	50	ADGA	in-vitro
C[Si](C)(C)OP(=O)=O	170156189	YSVQLWJDHYBITL-UHFFFAOYSA-N	152.162	1.926	50	50	ADGA	
O=C(CCl)Nc1ccncc1	5332433	IMDDMLBUMBJRQM-UHFFFAOYSA-N	170.599	1.259	50	50	ADGA	in-vitro
COC1(CBr)CCC1	197450599	FCQKZXITDZGVOL-UHFFFAOYSA-N	179.057	1.950	50	50	ADGA	
CCCC[Si](OC)(OC)OC	169839280	SXPLZNMUBFBFIA-UHFFFAOYSA-N	178.304	1.665	50	50	ADGA	
CCOC(=O)C[C@@H](C)Br	1648275	OPXQLUFLTHEZST-RXMQYKEDSA-N	195.056	1.723	50	50	ADGA	
O=C1CCC[C@@H](Cl)C1	136655519	YOXBMCKDEYPAQQ-RXMQYKEDSA-N	132.590	1.737	50	50	ADGA	
O=C=Nc1cc(F)ccc1F	152295	SNHIIFOXCRYGGY-UHFFFAOYSA-N	155.103	1.932	50	50	ADGA	in-vitro
CC[C@@H](C)SC#N	4290565	HMDYBNCYTSFZEL-RXMQYKEDSA-N	115.201	1.999	50	50	ADGA	
COCc1nocc1CCl	1535643105	BZDFVUXBAPMFSB-UHFFFAOYSA-N	161.588	1.560	50	50	ADGA	
C[C@H]1C[C@@H](Br)C(=O)O1	4501395	FLOKBGAYTGLYGR-IUYQGCFVSA-N	179.013	1.085	50	50	ADGA	
O=C(CCl)[C@@H]1CC12CCC2	1857782422	KZWPCSSTSNRRLV-LURJTMIESA-N	158.628	1.985	50	50	ADGA	
CCCCCCN=C=O	1841178	ANJPRQPHZGHVQB-UHFFFAOYSA-N	127.187	1.903	50	50	ADGA	in-vitro
O[C@@H]1CCCC[C@H]1Cl	2039447	NYEWDMNOXFGGDX-PHDIDXHHSA-N	134.606	1.529	50	50	ADGA	in-vitro
Cc1ccc(C(=O)NN)cc1Cl	2390660	OHBMRZPOTYXXSN-UHFFFAOYSA-N	184.626	1.252	50	50	ADGA	in-vitro
CN1CCC(=CC#N)CC1	43559036	OSFHBAOQNCPDEF-UHFFFAOYSA-N	136.198	1.162	50	50	ADGA	in-vitro
Cc1ncc(CBr)cn1	95093319	RKNJOWSXQZGAMW-UHFFFAOYSA-N	187.040	1.680	50	50	ADGA	
CCO[Si](C)(C)OCC	169743052	YYLGKUPAFFKGRQ-UHFFFAOYSA-N	148.278	1.761	50	50	ADGA	in-vitro
NNC(=O)c1ccc2ccccc2c1	323472	RARLPRMZJNIQGU-UHFFFAOYSA-N	186.214	1.443	50	50	ADGA	in-vitro
CCCCC[C@@H](O)/C=C/C=O	2020117	JVJFIQYAHPMBBX-VPIOIWJLSA-N	156.225	1.683	50	50	ADGA	endogenous,in-man
ClCCCC1OCCO1	2584435	ZBPUNVFDQXYNDY-UHFFFAOYSA-N	150.605	1.378	50	50	ADGA	in-vitro
CC(C)(C)[C@@H]1CC=C(B(O)O)CC1	169743936	QPJWLDFYBBQYSG-MRVPVSSYSA-N	182.072	1.771	50	50	ADGA	in-vitro
CCc1nc(C(=O)Cl)co1	217041017	IRIOVKHUXRVFQR-UHFFFAOYSA-N	159.572	1.616	50	50	ADGA	
CCCCOC[C@H](O)CCl	1556612	IZHGMMBZJWHGND-SSDOTTSWSA-N	166.648	1.403	50	50	ADGA	
CC1(C)OC[C@@H](CBr)O1	5762606	ZOPZKFNSQYCIPP-RXMQYKEDSA-N	195.056	1.533	50	50	ADGA	in-vitro
COc1c[nH]c(CCl)cc1=O	26423777	GXADSASGUAYZKG-UHFFFAOYSA-N	173.599	1.122	50	50	ADGA	in-vitro
O=CC1=Cc2ccccc2OC1	159000	RISKINCQRSLFRK-UHFFFAOYSA-N	160.172	1.661	50	50	ADGA	biogenic,in-vitro
CC(CCl)(CCl)C(=O)O	2242758	DDSPBKFTRPWDLI-UHFFFAOYSA-N	171.023	1.555	50	50	ADGA	
O[C@H]1CCCC[C@H]1Cl	3860266	NYEWDMNOXFGGDX-RITPCOANSA-N	134.606	1.529	50	50	ADGA	in-vitro
NC(=O)[C@@H](Cl)c1ccccc1	4072388	FJEOFVLOXGUWBH-ZETCQYMHSA-N	169.611	1.452	50	50	ADGA	in-vitro
CCC[C@H](Br)C(=O)O	2034653	WMFATTFQNRPXBQ-BYPYZUCNSA-N	181.029	1.635	50	50	ADGA	in-vitro
Cc1ccc(N=C=O)cc1[N+](=O)[O-]	152303	OIORBBLUSMONPW-UHFFFAOYSA-N	178.147	1.871	50	50	ADGA	
ClCCn1nnc2ccccc21	5520449	HFFPDCMZIDUQQB-UHFFFAOYSA-N	181.626	1.670	50	50	ADGA	
Cn1cccc1C=C(C#N)C#N	43679	WFEIGTSOOZKIFL-UHFFFAOYSA-N	157.176	1.456	50	50	ADGA	
CC(=O)c1ccc(N=C=O)cc1	1756749	MOZSVHZOUDIZMF-UHFFFAOYSA-N	161.160	1.857	50	50	ADGA	in-vitro
N#Cc1ccc(CBr)cn1	20358138	VEPVNICICSNYPW-UHFFFAOYSA-N	197.035	1.848	50	50	ADGA	in-vitro
CCCCC/C=C/B(O)O	169745390	LDTJUGVTOZBIBN-VOTSOKGWSA-N	142.007	1.135	50	50	ADGA	
ClCCc1cn[nH]c1	19089888	KBGYVEMTQPFYBN-UHFFFAOYSA-N	130.578	1.191	50	50	ADGA	in-vitro
CC(C)C(=O)[C@@H](C)Br	39257184	MLYRFDXHQSQCKA-RXMQYKEDSA-N	179.057	1.995	50	50	ADGA	
O=C(Cl)OCC(F)F	167077821	AULCHDSNUVHLRR-UHFFFAOYSA-N	144.504	1.627	50	50	ADGA	in-vitro
CC1=C[C@H](C)[C@@H]2C(=O)OC(=O)[C@H]2C1	239203467	SKPUPCBFIIMALK-FXQIFTODSA-N	180.203	1.288	50	50	ADGA	
CCN1CC[C@H](CCl)C1	19092771	AJMYZJKOOOCLGY-SSDOTTSWSA-N	147.649	1.567	50	50	ADGA	in-vitro
CC(C)c1ccc(CC(=O)NN)cc1	20134025	OTSYYVNMKWLOQH-UHFFFAOYSA-N	192.262	1.342	50	50	ADGA	
COC(=O)[C@@H](Cl)CCl	1699946	OFHMODDLBXETIK-VKHMYHEASA-N	156.996	1.006	50	50	ADGA	
SCCCCl	4501375	TZCFWOHAWRIQGF-UHFFFAOYSA-N	110.609	1.545	50	50	ADGA	
CCOC(=S)Cl	33836090	GRSBAMVBFWRBBH-UHFFFAOYSA-N	124.592	1.547	50	50	ADGA	
Fc1cnccc1CCl	83094186	RMVYIGBZCTUZNB-UHFFFAOYSA-N	145.564	1.960	50	50	ADGA	in-vitro
CCCCN(N)C(=O)OCCC	757126415	DWXMSEYRYZBNPR-UHFFFAOYSA-N	174.244	1.509	50	50	ADGA	
O[C@@H](CCl)CCCl	2038321	CKNNDWZSFAPUJS-SCSAIBSYSA-N	143.013	1.215	50	50	ADGA	in-vitro
OCCCCCBr	2600059	WJVQJXVMLRGNGA-UHFFFAOYSA-N	167.046	1.544	50	50	ADGA	
COC(=O)/C(C#N)=C\c1cccs1	5510624	CBDSDTBRTIZHFD-ALCCZGGFSA-N	193.227	1.828	50	50	ADGA	
CC[C@@H](C)[C@H](C)N=C=O	62822239	DGCUXHYASUCMCG-RQJHMYQMSA-N	127.187	1.757	50	50	ADGA	
FCC1(CBr)COC1	606302290	BCODDIKKMWQTAU-UHFFFAOYSA-N	183.020	1.367	50	50	ADGA	
O=C(Cl)OCCBr	2242592	ZLCKDYMZBZNBMJ-UHFFFAOYSA-N	187.420	1.757	50	50	ADGA	
Cc1nn(CC(=O)Cl)cc1Cl	4293935	MQUHNWGVANLSMS-UHFFFAOYSA-N	193.033	1.610	50	50	ADGA	
CCOC(=O)N/N=C/c1cccnc1	300864	IBTLYWKYCUYJSG-YRNVUSSQSA-N	193.206	1.162	50	50	ADGA	
Cc1cnn(CCCCl)c1	37677053	ZFSYPAWNWJIMSG-UHFFFAOYSA-N	158.632	1.820	50	50	ADGA	
[C-]#[N+][C@H](C(=O)OC)C(C)C	95713437	WOTFMTYQJNZRLN-LURJTMIESA-N	141.170	1.103	50	50	ADGA	
Br[C@@H]1[C@H]2CCOCC[C@H]21	101137799	MYPCIMUCZVFQIR-ZMONIFLSSA-N	191.068	1.806	50	50	ADGA	
Cc1cnn(C)c1CCl	147537760	DYUZLJCPQRZPDX-UHFFFAOYSA-N	144.605	1.467	50	50	ADGA	
COC(=O)c1ccsc1N=C=O	19737284	DSDVOLIIBFICQJ-UHFFFAOYSA-N	183.188	1.502	50	50	ADGA	in-vitro
CCn1cnnc1CCl	72226808	ROUSMMRGVDTMNC-UHFFFAOYSA-N	145.593	1.037	50	50	ADGA	in-vitro
[C-]#[N+]C(C)C	59134440	MJZUMMKYWBNKIP-UHFFFAOYSA-N	69.107	1.314	50	50	ADGA	
CC(C)C(=O)CBr	38530126	NNTPEAXKKUPBHQ-UHFFFAOYSA-N	165.030	1.606	50	50	ADGA	in-vitro
[C-]#[N+]C(C)(C)C	58638507	FAGLEPBREOXSAC-UHFFFAOYSA-N	83.134	1.704	50	50	ADGA	in-vitro
O=C=NC(=O)C(Cl)(Cl)Cl	2242677	GRNOZCCBOFGDCL-UHFFFAOYSA-N	188.397	1.219	50	50	ADGA	
O=C(CCl)c1ccncc1	11919359	VUHGMPZRODXPJZ-UHFFFAOYSA-N	155.584	1.503	50	50	ADGA	
Cc1nn(C)c(C)c1CCl	36888849	ORHSLDUMZXBHPJ-UHFFFAOYSA-N	158.632	1.776	50	50	ADGA	
NNC(=O)c1cccc2ccccc12	164383	VMFUMDXVTKTZQY-UHFFFAOYSA-N	186.214	1.443	50	50	ADGA	in-vitro
C#CCBr	1648237	YORCIIVHUBAYBQ-UHFFFAOYSA-N	118.961	1.015	50	50	ADGA	
C[C@H](Cl)C(=O)Nc1nccs1	8391733	DYBGWRKFHOYRSL-BYPYZUCNSA-N	190.655	1.709	50	50	ADGA	in-vitro
NC(=O)N/N=C/c1ccc(Cl)cc1	18299	RCWJOUWRVQTCSW-VZUCSPMQSA-N	197.625	1.342	50	50	ADGA	
COC(=O)c1ccc(N=C=O)c(C)c1	115218907	ZYQLIHZHKCNJCV-UHFFFAOYSA-N	191.186	1.749	50	50	ADGA	
O=C1C=C(c2ccccc2)C(=O)O1	95719237	QZYCWJVSPFQUQC-UHFFFAOYSA-N	174.155	1.153	50	50	ADGA	in-vitro
OC[C@H](Br)C(F)(F)F	16159533	FJNZCBUVTKMTNI-REOHCLBHSA-N	192.962	1.305	50	50	ADGA	in-vitro
CCC[C@@H](N=C=S)C(=O)OC	19090226	MTFCKGYUNKZCRD-ZCFIWIBFSA-N	173.237	1.431	50	50	ADGA	in-vitro
ClCCCCl	1693328	YHRUOJUYPBUZOS-UHFFFAOYSA-N	112.987	1.854	50	50	ADGA	in-vitro
ClC[C@@H](Cl)Cn1ccnc1	3091261	PODNLIRPVQVBQV-ZCFIWIBFSA-N	179.050	1.729	50	50	ADGA	
CC(C)c1ccc(B(O)O)cc1Cl	1875389804	JERCDBXEBVCXGQ-UHFFFAOYSA-N	198.458	1.143	50	50	ADGA	
C=CCBr	1683657	BHELZAPQIKSEDF-UHFFFAOYSA-N	120.977	1.567	50	50	ADGA	in-vitro
C#CCOCCSSCCO	230493440	WFZUBJGVOIBKLI-UHFFFAOYSA-N	192.305	1.010	50	50	ADGA	in-vitro
NC[C@H](Cl)c1ccccc1	1702137	IUAYUYABWKLCER-QMMMGPOBSA-N	155.628	1.925	50	50	ADGA	
O=C=NC1CCCC1	2389322	CZALJDQHONFVFU-UHFFFAOYSA-N	111.144	1.265	50	50	ADGA	in-vitro
CN1CC[C@@H](Br)C1	34134210	ZHUYTHOKJZSZQJ-RXMQYKEDSA-N	164.046	1.085	50	50	ADGA	in-vitro
N#CC(C#N)=Cc1ccc2nccn2c1	602993659	RIDHOWAWADYGGZ-UHFFFAOYSA-N	194.197	1.765	50	50	ADGA	
NNC(=O)C12CC3CC(CC(C3)C1)C2	81408	FJXQVRADKYKERU-UHFFFAOYSA-N	194.278	1.193	50	50	ADGA	in-vitro
CC(C)CC(=O)N(N)C(C)(C)C	757129357	VVERNFKUQZEBHN-UHFFFAOYSA-N	172.272	1.533	50	50	ADGA	
C=COC(=O)Cl	2242591	PQLFROTZSIMBKR-UHFFFAOYSA-N	106.508	1.505	50	50	ADGA	
Cc1csc(/C=C(\C#N)C(=O)O)n1	4542631	BVZMPRDJXGKGQY-QHHAFSJGSA-N	194.215	1.443	50	50	ADGA	
CC(Cl)Cl	8681670	SCYULBFZEHDVBN-UHFFFAOYSA-N	98.960	1.810	50	50	ADGA	in-vitro
C[Si](C)(O)c1ccccc1	169744893	FDTBETCIPGWBHK-UHFFFAOYSA-N	152.269	1.091	50	50	ADGA	in-vitro
C[Si](C)(C)OCCCO	169794919	GVDWMUZJTUETPO-UHFFFAOYSA-N	148.278	1.220	50	50	ADGA	
O=C(Cl)COCc1ccccc1	2539395	QISAUDWTBBNJIR-UHFFFAOYSA-N	184.622	1.969	50	50	ADGA	in-vitro
BrCc1ccncc1	2387257	KRLKXOLFFQWKPZ-UHFFFAOYSA-N	172.025	1.977	50	50	ADGA	
C[C@H]1C[C@H]1C(=O)OC(=O)[C@H]1C[C@H]1C	100541893	UPWQEUMJRMEGGL-SOSBWXJGSA-N	182.219	1.368	50	50	ADGA	
OB(O)Cc1cccc2ccccc12	169965533	GGNGMAHIWPBGHO-UHFFFAOYSA-N	186.019	1.394	50	50	ADGA	
O=C1CC2(CCCCC2)C(=O)O1	51943316	MIASZRJCZPRMBI-UHFFFAOYSA-N	168.192	1.410	50	50	ADGA	in-vitro
S=C=NCCN1CCCCC1	4270062	KMTVCPOROYMLTN-UHFFFAOYSA-N	170.281	1.575	50	50	ADGA	in-vitro
O=C1C[C@@H](Cc2ccccc2)C(=O)O1	100023878	OOEHLTSDDZKTQB-SECBINFHSA-N	190.198	1.319	50	50	ADGA	in-vitro
C=C(C#N)C1CC1	167244900	ZJXIRDNUWLAVEN-UHFFFAOYSA-N	93.129	1.476	50	50	ADGA	
Cc1ccc(/C=C(\C#N)C(=O)O)cc1	163685	VSMAAVBAABUVMQ-UXBLZVDNSA-N	187.198	1.987	50	50	ADGA	in-vitro
Cc1nccn1CCBr	19414722	IFTYLSWVLWWBMR-UHFFFAOYSA-N	189.056	1.586	50	50	ADGA	in-vitro
CC(C)(CO)CBr	1716546	KQOQXYPZBYTICM-UHFFFAOYSA-N	167.046	1.400	50	50	ADGA	in-vitro
BrC[C@@H]1CCCNC1	14988447	MMGZHQGOTPGBQL-LURJTMIESA-N	178.073	1.381	50	50	ADGA	in-vitro
CCC(=O)N(N)c1ccc(F)cc1	757127706	MQRNFOHWSPHDAU-UHFFFAOYSA-N	182.198	1.442	50	50	ADGA	
ClCc1cccnc1	164815	CNQCWYFDIQSALX-UHFFFAOYSA-N	127.574	1.820	50	50	ADGA	
ClCCNCCCl	1712524	TXFLGZOGNOOEFZ-UHFFFAOYSA-N	142.029	1.054	50	50	ADGA	world
O=[N+]([O-])c1ccc(CCl)o1	1621103	DSOVMPOIRQWUJM-UHFFFAOYSA-N	161.544	1.927	50	50	ADGA	
C/C(C=C(C#N)C#N)=C/C(C#N)C#N	2770644	YEOJKUYNLISWAC-WAPJZHGLSA-N	182.186	1.570	50	50	ADGA	
COC(=O)c1cc(CCl)ccn1	220766123	UHRXRHOHZFCVDN-UHFFFAOYSA-N	185.610	1.607	50	50	ADGA	in-vitro
CCC[C@@H](Br)C(=O)O	1555338	WMFATTFQNRPXBQ-SCSAIBSYSA-N	181.029	1.635	50	50	ADGA	in-vitro
OB(O)/C=C/C1CCCCC1	169747467	FBRJOMMIILHLCG-VOTSOKGWSA-N	154.018	1.135	50	50	ADGA	in-vitro
C[C@H](Cl)c1ncc(C(=O)O)cn1	685949204	NJQQJBRFPCVFAT-BYPYZUCNSA-N	186.598	1.475	50	50	ADGA	
Cc1cc(CCl)on1	4218850	ZWBJJNWJUXXFNP-UHFFFAOYSA-N	131.562	1.722	50	50	ADGA	in-vitro
N#CC(Br)Br	4254227	NDSBDLSWTGLNQA-UHFFFAOYSA-N	198.845	1.626	50	50	ADGA	in-vitro
C/C(C#N)=C\Br	16138636	VAVDVRKEPBGVMB-DUXPYHPUSA-N	145.987	1.809	50	50	ADGA	
C[Si](C)(C)OC1(C#N)CCOCC1	196544474	BIESIDUKHVASOR-UHFFFAOYSA-N	199.326	1.911	50	50	ADGA	in-vitro
ClCC1CC1	2242632	ZVTQWXCKQTUVPY-UHFFFAOYSA-N	90.553	1.635	50	50	ADGA	in-vitro
Cc1nc(C(=O)Cl)c(C)o1	2540107	XZXCVPKMCPXVFF-UHFFFAOYSA-N	159.572	1.670	50	50	ADGA	
CCCNC(=O)[C@@H](C)Cl	12504913	IKLVINQONMOKIJ-RXMQYKEDSA-N	149.621	1.140	50	50	ADGA	in-vitro
C#CCCCI	71773494	SEHFYZRHGUPLSY-UHFFFAOYSA-N	194.015	1.835	50	50	ADGA	in-vitro
COC1(OC)CC(C(=O)CCl)C1	1857784837	MYSBYIKKOYHMJT-UHFFFAOYSA-N	192.642	1.193	50	50	ADGA	
C[C@H]1CCNC(=O)[C@@H](Cl)C1	1857796744	VUDCLPWWBGOPPP-WDSKDSINSA-N	161.632	1.140	50	50	ADGA	
CC(=O)O[C@H](CCl)CCCl	2170403	WOTAKQLDXGNQFO-LURJTMIESA-N	185.050	1.786	50	50	ADGA	
CC1(CC(=O)CCl)CC1	307717567	JUMMIEBEQIGYQN-UHFFFAOYSA-N	146.617	1.985	50	50	ADGA	
Cc1cc([N+](=O)[O-])nn1CCl	4291272	LOAOXSQDDRXOMA-UHFFFAOYSA-N	175.575	1.296	50	50	ADGA	in-vitro
COC(=O)[C@H](N=C=S)C(C)(C)C	757189443	SZSAAZAWHLDEMX-LURJTMIESA-N	187.264	1.677	50	50	ADGA	
C/C=C\C(=O)O[Si](C)(C)C	195751504	VZRSIPIZCRNSAV-WAYWQWQTSA-N	158.273	1.941	50	50	ADGA	
CC[C@H](Br)C(=O)O	2041232	YAQLSKVCTLCIIE-VKHMYHEASA-N	167.002	1.245	50	50	ADGA	in-vitro
O=C(Cl)COc1ccc(F)cc1	2581492	VNOMNADZORCTGC-UHFFFAOYSA-N	188.585	1.970	50	50	ADGA	in-vitro
Cc1cc(CBr)on1	12370186	DMUJLHLWCUMHRT-UHFFFAOYSA-N	176.013	1.878	50	50	ADGA	in-vitro
CCO[Si](C)(C)C	169743166	RSIHJDGMBDPTIM-UHFFFAOYSA-N	118.252	1.858	50	50	ADGA	in-vitro
O=C(O)[C@H](CC1CC1)N=C=S	757187232	JLDDUTOQXZWRMV-LURJTMIESA-N	171.221	1.343	50	50	ADGA	
CCN(CC)C(=S)Cl	164406	HUUSTUALCPTCGJ-UHFFFAOYSA-N	151.662	1.852	50	50	ADGA	in-vitro
NC[C@@H](Cl)CCCCl	2539500	KFAUCDBUVPJWSB-YFKPBYRVSA-N	156.056	1.572	50	50	ADGA	in-vitro
C=C[Si](C)(OCC)OCC	169744949	MBGQQKKTDDNCSG-UHFFFAOYSA-N	160.289	1.857	50	50	ADGA	in-vitro
CSC(=O)Cl	4537766	YPSUCTSXOROPBS-UHFFFAOYSA-N	110.565	1.708	50	50	ADGA	
CCOC(=O)/C(C#N)=C/C=C/N(C)C	55501623	IAKSZUTZBMLNSM-PDTNFJSOSA-N	194.234	1.075	50	50	ADGA	
ClCc1cnn2cccnc12	238523662	HUKXWOAANIKTQP-UHFFFAOYSA-N	167.599	1.468	50	50	ADGA	
CC1(C)OC[C@H](CCl)O1	152342	BNPOTXLWPZOESZ-YFKPBYRVSA-N	150.605	1.377	50	50	ADGA	in-vitro
CCn1cc(C(=O)Cl)c(C)n1	6125750	BQVMXEAFHVWVDR-UHFFFAOYSA-N	172.615	1.590	50	50	ADGA	
CC(C)(C)NC(=O)NCCCl	1623540	GKCWAQWESJZYIT-UHFFFAOYSA-N	178.663	1.323	50	50	ADGA	in-vitro
O=C=NCc1cccc(CN=C=O)c1	2038599	RTTZISZSHSCFRH-UHFFFAOYSA-N	188.186	1.358	50	50	ADGA	in-vitro
N#CC1=C(O)CCCC1	100089254	GLTYTAUYDJLOSE-UHFFFAOYSA-N	123.155	1.896	50	50	ADGA	
CN1C(=O)CC[C@@H]1CBr	142893678	JUPATYQJRQJNSF-RXMQYKEDSA-N	192.056	1.002	50	50	ADGA	
Cc1ccc(C(=O)NN)c(Cl)c1	558299	YLLIUPPLXMBKSN-UHFFFAOYSA-N	184.626	1.252	50	50	ADGA	
BrCCBr	8234381	PAAZPARNPHGIKF-UHFFFAOYSA-N	187.862	1.776	50	50	ADGA	in-man
CCOC(CCl)(OCC)OCC	1737472	URFKLQSFBXBOQU-UHFFFAOYSA-N	196.674	1.989	50	50	ADGA	in-vitro
O=C(CCCl)N1CCCC1	5638863	OKNKNRRNPIUFFX-UHFFFAOYSA-N	161.632	1.238	50	50	ADGA	in-vitro
C[C@@H](Br)C(=O)NC1CC1	19092717	SJQGWHWWUNXACX-SCSAIBSYSA-N	192.056	1.048	50	50	ADGA	in-vitro
CCCN(N)C(=O)OC1CCCC1	757132464	SWEICSYGYGKUIN-UHFFFAOYSA-N	186.255	1.651	50	50	ADGA	
C[C@H](CBr)C(=O)O	1735345	BUPXDXGYFXDDAA-GSVOUGTGSA-N	167.002	1.102	50	50	ADGA	in-vitro
CC[C@H](Br)C(=O)N(C)C	33506451	NNWWOIPEHSLORU-YFKPBYRVSA-N	194.072	1.248	50	50	ADGA	in-vitro
CC1=C(C#N)C(=O)NC(C)(C)C1	338292	SCQOFMGAFNWKPH-UHFFFAOYSA-N	164.208	1.125	50	50	ADGA	
N#CSCc1ccc(C=O)o1	2144017	GXGOZIQNMHVWSE-UHFFFAOYSA-N	167.189	1.806	50	50	ADGA	
ClC[C@@H]1CCOC1	20078000	JXGGGHUVTCFNRZ-YFKPBYRVSA-N	120.579	1.262	50	50	ADGA	in-vitro
CC1=CC[C@@H]2C(=O)OC(=O)[C@@H]2C1	68582228	OEMSKMUAMXLNKL-NKWVEPMBSA-N	166.176	1.042	50	50	ADGA	in-vitro
CCCCCN=C=O	2516945	VRVUKQWNRPNACD-UHFFFAOYSA-N	113.160	1.512	50	50	ADGA	
O=C1CCC[C@@H]1Br	33992166	KZBPPOPPFUDSOP-BYPYZUCNSA-N	163.014	1.503	50	50	ADGA	in-vitro
Cc1nc[nH]c1CBr	39290721	DNTJOBABUVWGNS-UHFFFAOYSA-N	175.029	1.613	50	50	ADGA	in-vitro
CCC(CC)(N=C=S)C(=O)O	757193397	VAMGUCDUZHAVGP-UHFFFAOYSA-N	173.237	1.733	50	50	ADGA	
CC[C@H](Cl)C(=O)O	2038037	RVBUZBPJAGZHSQ-VKHMYHEASA-N	122.551	1.088	50	50	ADGA	in-vitro
O=C(Cl)Cc1ccccc1	2041141	VMZCDNSFRSVYKQ-UHFFFAOYSA-N	154.596	1.995	50	50	ADGA	
CCCN(N)C(=O)OC(C)C	757132365	QZFFBMBOCHRXFU-UHFFFAOYSA-N	160.217	1.117	50	50	ADGA	
C[C@@H]1[C@@H](Cl)[C@H]1C=O	196121248	LHCBRMWQXDQUHC-VAYJURFESA-N	118.563	1.059	50	50	ADGA	in-vitro
CCOC(=O)[C@@H](F)Cl	2168353	WUHVJSONZHSDFC-GSVOUGTGSA-N	140.541	1.084	50	50	ADGA	
BrCCN1CCCC1	16697074	SAVGSSSLZPLNLG-UHFFFAOYSA-N	178.073	1.477	50	50	ADGA	in-vitro
CC(C)n1cnnc1CCl	72226807	MPJNMHVRTKYORG-UHFFFAOYSA-N	159.620	1.598	50	50	ADGA	in-vitro
Cc1nc2ccc(CCl)cn2n1	72319633	CSWWRZWXONWRKU-UHFFFAOYSA-N	181.626	1.777	50	50	ADGA	
NN(C(=O)C1CCC1)c1ccccc1	118462829	PBYLHODFWJCHGP-UHFFFAOYSA-N	190.246	1.693	50	50	ADGA	
CN1CCC[C@H](CCl)C1	155402	FFOIFAAVWJZLFE-SSDOTTSWSA-N	147.649	1.567	50	50	ADGA	in-vitro
CC1(C)OB(CCl)OC1(C)C	169747636	ABFNBZSUTILCRK-UHFFFAOYSA-N	176.452	1.857	50	50	ADGA	in-vitro
C/C=C/C=C/C=O	1733897	BATOPAZDIZEVQF-MQQKCMAXSA-N	96.129	1.318	50	50	ADGA	biogenic,in-vitro
CN(CCCl)CCCl	2539484	HAWPXGHAZFHHAD-UHFFFAOYSA-N	156.056	1.396	50	50	ADGA	fda
CCCCN(N)C(=O)N(CC)CC	757126293	DRXSVICHDMSNSJ-UHFFFAOYSA-N	187.287	1.424	50	50	ADGA	
CC(=O)[C@@H](C)Cl	2038108	OIMRLHCSLQUXLL-GSVOUGTGSA-N	106.552	1.203	50	50	ADGA	
N#Cc1ccc(F)cc1N=C=O	12480360	JIMLHNPSLMYHPN-UHFFFAOYSA-N	162.123	1.665	50	50	ADGA	in-vitro
O[C@@H]1CCCC[C@H]1Br	1686050	AAMCLCZHZXKWRV-PHDIDXHHSA-N	179.057	1.685	50	50	ADGA	
C[C@H](C#N)CCl	3861167	XXZVBSPSFVERCB-BYPYZUCNSA-N	103.552	1.385	50	50	ADGA	
O=C1OC(=O)c2c(Cl)cccc21	95686724	UERPUZBSSSAZJE-UHFFFAOYSA-N	182.562	1.651	50	50	ADGA	in-vitro
COC(=O)C(C#N)=C(C)C	393752	UQJYFFMPKAPLJX-UHFFFAOYSA-N	139.154	1.019	50	50	ADGA	in-vitro
CCC/C=C/C=O	1531148	MBDOYVRWFFCFHM-SNAWJCMRSA-N	98.145	1.542	50	50	ADGA	endogenous,in-man
ClC[C@@H]1CCCCN1	5494857	XSASUXNWKPPGBP-LURJTMIESA-N	133.622	1.367	50	50	ADGA	in-vitro
CC(C)C[C@H](C)N=C=O	62822019	VGFFBLJZGWGKFB-ZETCQYMHSA-N	127.187	1.757	50	50	ADGA	
C=CC[Si](OC)(OC)OC	169743371	LFRDHGNFBLIJIY-UHFFFAOYSA-N	162.261	1.051	50	50	ADGA	in-vitro
CCC[C@@H]1CC=C(B(O)O)CC1	169934344	NDHAAOSCMLXKIR-MRVPVSSYSA-N	168.045	1.525	50	50	ADGA	in-vitro
CC(C)(C)[Si](C)(C)OC1CNC1	169811428	ULMHPBVREZOAQD-UHFFFAOYSA-N	187.359	1.980	50	50	ADGA	in-vitro
CCCCN(N)C(=O)C(C)C	757129051	SLFSPUJQGSIIGT-UHFFFAOYSA-N	158.245	1.145	50	50	ADGA	
COC(=O)c1coc(CCl)n1	4198764	CMUKPCIZFMTLKD-UHFFFAOYSA-N	175.571	1.200	50	50	ADGA	in-vitro
CC1CCN(C(=O)CCl)CC1	4992572	NWGYRQNLZDGOQG-UHFFFAOYSA-N	175.659	1.484	50	50	ADGA	in-vitro
CC(C)CNC(=O)[C@@H](C)Cl	12504901	DACYGWNELUVMHS-ZCFIWIBFSA-N	163.648	1.386	50	50	ADGA	in-vitro
N#CC1=CNCC[C@@H]1C(F)(F)F	31829372	ITPHFEKXAAEMQS-LURJTMIESA-N	176.141	1.566	50	50	ADGA	in-vitro
COC(=O)CCCSC#N	65336995	CXIRKFBWHMNISK-UHFFFAOYSA-N	159.210	1.154	50	50	ADGA	in-vitro
NNC(=O)c1cccc2c1CCCC2	263625242	YAEOUPYRNJGNNK-UHFFFAOYSA-N	190.246	1.169	50	50	ADGA	
Cc1ccc(C(=O)Cl)o1	2521277	ZURUVZFDEVKNCE-UHFFFAOYSA-N	144.557	1.967	50	50	ADGA	in-vitro
O=C(Cl)C(F)(F)F	4521880	PNQBEPDZQUOCNY-UHFFFAOYSA-N	132.468	1.314	50	50	ADGA	in-vitro
Cn1cc(C=O)c(CCCCl)n1	536953497	JTSBCDPUQAOFBH-UHFFFAOYSA-N	186.642	1.404	50	50	ADGA	in-vitro
CC(C)COC(=O)N(N)C(C)(C)C	757129245	URRIRZPOVCFOPB-UHFFFAOYSA-N	188.271	1.753	50	50	ADGA	
CC(=O)N1CCC(CCl)CC1	15781987	CZNHRKWYMLUPQC-UHFFFAOYSA-N	175.659	1.484	50	50	ADGA	in-vitro
CN1CCC(CCl)CC1	26423789	VBEKWUXPAUHYGX-UHFFFAOYSA-N	147.649	1.567	50	50	ADGA	in-vitro
CN1C(=O)[C@H](N=C=O)c2ccccc21	100094767	UDMAMIFQOVMUIV-SECBINFHSA-N	188.186	1.040	50	50	ADGA	
N#CC1=CC(=C=N)C=C1C#N	367601908	ZLMPUIWMCZFUQJ-UHFFFAOYSA-N	141.133	1.075	50	50	ADGA	
CCCOc1ccc(C(=O)NN)cc1	2565636	VPDVPMYHIZEJBB-UHFFFAOYSA-N	194.234	1.079	50	50	ADGA	in-vitro
CCn1ccc(CCl)n1	12397779	JFTKEYVZGCCFHT-UHFFFAOYSA-N	144.605	1.642	50	50	ADGA	in-vitro
C[C@H](Br)CC#N	32214596	MBXSHBIQMDKTEW-BYPYZUCNSA-N	148.003	1.683	50	50	ADGA	in-vitro
Cc1ccc(/C=C(/C#N)C(N)=S)o1	32223243	OKWGPYJKVYQHAT-DAXSKMNVSA-N	192.243	1.781	50	50	ADGA	
BrC[C@H]1CCO1	16083110	OMXAGUVERXNCSZ-SCSAIBSYSA-N	151.003	1.170	50	50	ADGA	in-vitro
CCN(C)C(=O)Cl	21992762	XZVYDRLPXWFRIS-UHFFFAOYSA-N	121.567	1.297	50	50	ADGA	in-vitro
[C-]#[N+][C@H](C(=O)OCC)C(C)C	100000344	BEZYSHYRUGMEES-ZETCQYMHSA-N	155.197	1.493	50	50	ADGA	in-vitro
C=C(C)C(=O)N(N)c1cccc(C)c1	757129249	UUSPSZHADUKHAN-UHFFFAOYSA-N	190.246	1.778	50	50	ADGA	
CCOC(CBr)OCC	164403	LILXDMFJXYAKMK-UHFFFAOYSA-N	197.072	1.780	50	50	ADGA	in-vitro
N#C[C@H](Cl)CCl	1670676	RJJDLPQZNANQDQ-GSVOUGTGSA-N	123.970	1.356	50	50	ADGA	
CCN(CC)C(=O)[C@@H](C)Cl	2003243	WORKHWHULFDZDE-ZCFIWIBFSA-N	163.648	1.482	50	50	ADGA	
CC(C)SC#N	1690285	CUABTFPYLQSPAE-UHFFFAOYSA-N	101.174	1.609	50	50	ADGA	
C[C@H](Cl)C(=O)N1CCCC1	3372958	QGMQKFMNYCEBSO-LURJTMIESA-N	161.632	1.236	50	50	ADGA	in-vitro
O=C1CC[C@@H](CBr)O1	38292756	IKGVIERLNJRBCT-BYPYZUCNSA-N	179.013	1.087	50	50	ADGA	in-vitro
Cc1nc(CBr)no1	76819557	NNNHJUIJOCYFBC-UHFFFAOYSA-N	177.001	1.273	50	50	ADGA	in-vitro
CC(C)(CBr)C(=O)O	1705454	FYHBVTYDATZUEE-UHFFFAOYSA-N	181.029	1.492	50	50	ADGA	in-vitro
COCCCCCl	1730997	DFLRARJQZRCCKN-UHFFFAOYSA-N	122.595	1.652	50	50	ADGA	in-vitro
COC(=O)c1noc(C)c1CCl	34926192	QEMGAHVFVGNBDY-UHFFFAOYSA-N	189.598	1.508	50	50	ADGA	in-vitro
ClCc1nccnc1Cl	63772313	YQGZWZWIEBRCJW-UHFFFAOYSA-N	163.007	1.869	50	50	ADGA	in-vitro
NC(=O)N/N=C1\C=C[C@@H]2CC[C@@H]2CC1	71785520	BPFOWTVURPXRPS-SIDMXRMDSA-N	193.250	1.387	50	50	ADGA	
O=Cc1cc(C(=O)CCl)c[nH]1	167745	WDVCSBMHJIMXIP-UHFFFAOYSA-N	171.583	1.249	50	50	ADGA	in-vitro
CCOC(=O)C1=C(C#N)CC2(CC2)C1	45028039	SBOAKSBWFMPCCD-UHFFFAOYSA-N	191.230	1.944	50	50	ADGA	
O=C1C[C@H](Cc2ccccc2)C(=O)O1	100023879	OOEHLTSDDZKTQB-VIFPVBQESA-N	190.198	1.319	50	50	ADGA	in-vitro
CCN(CC)C(=O)N(N)C(C)C	757132415	SFGVUAFGNULQTH-UHFFFAOYSA-N	173.260	1.032	50	50	ADGA	
CC1=CC[C@H]2C(=O)OC(=O)[C@@H]2C1	100014824	OEMSKMUAMXLNKL-RNFRBKRXSA-N	166.176	1.042	50	50	ADGA	in-vitro
C[C@@]1(c2ccccc2)NC(=O)OC1=O	138066690	QXCPIVNXHUWDQH-JTQLQIEISA-N	191.186	1.168	50	50	ADGA	
CSCCC(=O)Cl	2522844	NRHMXMBVLXSSAX-UHFFFAOYSA-N	138.619	1.505	50	50	ADGA	in-vitro
CC(C)OC(=O)N(N)CC1CCC1	757132798	WNMCJVLPCQBOJO-UHFFFAOYSA-N	186.255	1.507	50	50	ADGA	
Cc1c(N=C=O)cccc1[N+](=O)[O-]	2384725	NSEABHDWHUBNCA-UHFFFAOYSA-N	178.147	1.871	50	50	ADGA	in-vitro
O[C@@H](CCl)c1ccccc1	2555239	XWCQSILTDPAWDP-QMMMGPOBSA-N	156.612	1.959	50	50	ADGA	
O=C=NCC1CCCC1	19502816	BKUQMJAYHDQMFH-UHFFFAOYSA-N	125.171	1.512	50	50	ADGA	in-vitro
COC(=O)[C@@H](Cl)C(=O)C(C)(C)C	161587	NGRPVOKPBYTXLT-YFKPBYRVSA-N	192.642	1.382	50	50	ADGA	in-vitro
CC(=O)CCCl	1664673	MAGOYBJJLVSJIC-UHFFFAOYSA-N	106.552	1.204	50	50	ADGA	
C[C@H]1C[C@H](C(=O)CCl)CO1	161898153	PSHBNNYDPZWVMG-WDSKDSINSA-N	162.616	1.219	50	50	ADGA	
CC1=C(C)C[C@@H]2C(=O)OC(=O)[C@H]2C1	70454525	UJYUDTPLHOZSGT-YUMQZZPRSA-N	180.203	1.432	50	50	ADGA	
ClCCS[C@H]1CCOC1	162152378	LYZKPGVVWLRZJF-LURJTMIESA-N	166.673	1.747	50	50	ADGA	
O=Cc1cc(CCl)ccc1O	1579864	WFACWTZLXIFJCM-UHFFFAOYSA-N	170.595	1.944	50	50	ADGA	in-vitro
NNC(=O)c1cc2ccccc2o1	2565572	SYUDUCVHYKSSNV-UHFFFAOYSA-N	176.175	1.036	50	50	ADGA	
CCN(CC)C(=O)N(N)CC1CCC1	757131283	HTDPOYHSJVPQEG-UHFFFAOYSA-N	199.298	1.424	50	50	ADGA	
O=C(Cl)CCBr	2242609	IHBVNSPHKMCPST-UHFFFAOYSA-N	171.421	1.537	50	50	ADGA	
CC(C)COC(=O)N(N)C(C)C	757132968	ZDDXIMCPKQUSDU-UHFFFAOYSA-N	174.244	1.363	50	50	ADGA	
ClCCCCN1CCOCC1	34467278	FHCMUEDZFICVEZ-UHFFFAOYSA-N	177.675	1.338	50	50	ADGA	
O=C1CC(CBr)C1	38540902	KFXLTMWRAJRYGV-UHFFFAOYSA-N	163.014	1.360	50	50	ADGA	in-vitro
CCC1(CC)CC(=O)OC1=O	100275983	LIBJDZLMEPZABX-UHFFFAOYSA-N	156.181	1.266	50	50	ADGA	in-vitro
Cc1sncc1C(=O)CCl	1875390019	KRBUEMKISOUWLJ-UHFFFAOYSA-N	175.640	1.873	50	50	ADGA	
N#Cc1cccc(C(=O)Cl)c1	1745673	RPESZQVUWMFBEO-UHFFFAOYSA-N	165.579	1.937	50	50	ADGA	
C[C@@H]1C[C@@H]1C(=O)Cl	1766066	KNSMKLZZQPGJRN-DMTCNVIQSA-N	118.563	1.408	50	50	ADGA	in-vitro
O=C(NN=C1CCCC1)c1cc[nH]n1	8690283	SUIOHJHTZSICPD-UHFFFAOYSA-N	192.222	1.070	50	50	ADGA	
C/C=C(\CBr)C(=O)OC	43763164	CWMAKDYRWVQEAR-HWKANZROSA-N	193.040	1.501	50	50	ADGA	
O=C1OC(=O)[C@H]2[C@@H]1[C@H]1C=C[C@H]2CCC1	100993695	FGVZZSVCYPXXAC-BGZDPUMWSA-N	192.214	1.288	50	50	ADGA	
CC(C)NCCCl	1848440	DEBOSDVZRKNQNU-UHFFFAOYSA-N	121.611	1.223	50	50	ADGA	in-vitro
CCn1cc(C(=O)Cl)cn1	2521290	KQEWJSXRBCNGPX-UHFFFAOYSA-N	158.588	1.282	50	50	ADGA	
COC[C@H](C)Br	32161769	PBHYCZIZMTYKAS-BYPYZUCNSA-N	153.019	1.416	50	50	ADGA	in-vitro
O=C(F)c1ccc(F)nc1	689665673	RMZGKMOTICMPDI-UHFFFAOYSA-N	143.092	1.330	50	50	ADGA	
CC1(C)OC[C@@H](CCl)O1	152341	BNPOTXLWPZOESZ-RXMQYKEDSA-N	150.605	1.377	50	50	ADGA	in-vitro
N#Cc1ccccc1NC(=O)CCl	334308	CDWBEGKYMWSFFH-UHFFFAOYSA-N	194.621	1.736	50	50	ADGA	in-vitro
N#CC(C#N)=Cc1cc(O)ccc1O	406062	UMASDQRQWMQSCV-UHFFFAOYSA-N	186.170	1.528	50	50	ADGA	
CC[C@H](C)[C@H](Br)C(=O)O	1592671	GQZXYZIKUQUVKE-WHFBIAKZSA-N	195.056	1.881	50	50	ADGA	
CN(C)CCCCl	1680874	NYYRRBOMNHUCLB-UHFFFAOYSA-N	121.611	1.177	50	50	ADGA	in-vitro
CN(C)c1cccc(CCl)n1	51042171	LECLZVYANMESOD-UHFFFAOYSA-N	170.643	1.886	50	50	ADGA	
CC(=O)N/N=C/c1ccc(Cl)cc1	4366452	YAZJBTGNGNKAQH-IZZDOVSWSA-N	196.637	1.810	50	50	ADGA	
COC(=O)/C(C#N)=C/c1ccco1	1578148	KRGNLCAXPGOHQH-FNORWQNLSA-N	177.159	1.360	50	50	ADGA	
CC[C@H](C)[C@@H](Br)C(=O)O	1592673	GQZXYZIKUQUVKE-CRCLSJGQSA-N	195.056	1.881	50	50	ADGA	
O=C=Nc1cc(F)cnc1Cl	725330889	FBDRBBFRKVFELT-UHFFFAOYSA-N	172.546	1.841	50	50	ADGA	
C/C=C/C(=O)N(N)c1ccc(C)cc1	757128747	RPHRMBBTSVSAQE-ONEGZZNKSA-N	190.246	1.778	50	50	ADGA	
CN1CCC(C(=O)Cl)CC1	1594702	MIVZCINZDWIBJS-UHFFFAOYSA-N	161.632	1.094	50	50	ADGA	in-vitro
O=C1OC(=O)c2sccc21	100036300	FIDKFEIEZJGDBE-UHFFFAOYSA-N	154.146	1.059	50	50	ADGA	in-vitro
ClCc1nnc(-c2cccnc2)o1	19090053	HQTGPLTVMBODQM-UHFFFAOYSA-N	195.609	1.870	50	50	ADGA	in-vitro
C[Si](C)(C)C#CC(=O)CCl	169894357	YNHLTRNOGXIHRW-UHFFFAOYSA-N	174.703	1.675	50	50	ADGA	in-vitro
O=C(CCl)c1ncn2ccccc12	199179772	VZKDIBCIERXEKS-UHFFFAOYSA-N	194.621	1.756	50	50	ADGA	
N#C/C(=C/c1ccc(Cl)o1)C(=O)O	5716216	HLHQEPCMVWARQY-HYXAFXHYSA-N	197.577	1.925	50	50	ADGA	
O=C=NCc1cc(F)cc(F)c1	238601417	DFMQJTXLALTNPO-UHFFFAOYSA-N	169.130	1.801	50	50	ADGA	
CCN1CCC[C@H]1CBr	63772512	BMQQSZWVVDHBIF-ZETCQYMHSA-N	192.100	1.866	50	50	ADGA	
O=C1OC(=O)[C@H]2C3CCC(CC3)[C@H]12	95681867	BRHQMPOFCRGJCM-GHNGIAPOSA-N	180.203	1.122	50	50	ADGA	
O=C(OCCl)C1CCC1	148774963	ZOSJJKIXNSMVSJ-UHFFFAOYSA-N	148.589	1.526	50	50	ADGA	
COc1cnc(CCl)cn1	95642480	RDZSXLXGRSWNAQ-UHFFFAOYSA-N	158.588	1.224	50	50	ADGA	
COC(=O)C(C)(C)N=C=S	201542766	QTCZITWESAQFGZ-UHFFFAOYSA-N	159.210	1.041	50	50	ADGA	
Nc1cc(CCl)ccn1	35569763	RRWQVXDAUNCCGU-UHFFFAOYSA-N	142.589	1.403	50	50	ADGA	in-vitro
CC1=C(C)C[C@H]2C(=O)OC(=O)[C@@H]2C1	100002511	UJYUDTPLHOZSGT-HTQZYQBOSA-N	180.203	1.432	50	50	ADGA	
CC(C)C(=O)N(N)c1ccccc1	201373118	JUTMSBPKIXTSNZ-UHFFFAOYSA-N	178.235	1.549	50	50	ADGA	
O=[S@@](CCl)c1ccccc1	4521321	WCUSVVDFUIMPKY-SNVBAGLBSA-N	174.652	1.991	50	50	ADGA	
O=C(O)[C@H]1[C@H]2C[C@H]3[C@@H]([C@H]2Cl)[C@H]31	254397318	CUKQVVIKFMEADY-XZAJRHLXSA-N	172.611	1.190	50	50	ADGA	
N#CC(C(N)=S)=C1CCCC1	179232	CCXXZJAUUBAXIO-UHFFFAOYSA-N	166.249	1.667	50	50	ADGA	in-vitro
CCN(CC)C(=O)Cl	388481	OFCCYDUUBNUJIB-UHFFFAOYSA-N	135.594	1.687	50	50	ADGA	
O=C(Cl)CCCl	1736653	INUNLMUAPJVRME-UHFFFAOYSA-N	126.970	1.381	50	50	ADGA	in-vitro
O=[N+]([O-])c1nn(CCl)cc1Cl	2536478	KCVFPHOUWYFOGD-UHFFFAOYSA-N	195.993	1.641	50	50	ADGA	
COC(=O)[C@H](C)CCCl	2557125	ZDDYJHVTUSUPFC-RXMQYKEDSA-N	150.605	1.424	50	50	ADGA	in-vitro
CO[Si](CCCC#N)(OC)OC	169810788	FPJPAIQDDFIEKJ-UHFFFAOYSA-N	189.287	1.168	50	50	ADGA	
O=C(Cl)c1ccccn1	1557054	PSAYJRPASWETSH-UHFFFAOYSA-N	141.557	1.461	50	50	ADGA	in-vitro
CC1(CCBr)OCCO1	2556774	SZLPRRVCSGZARF-UHFFFAOYSA-N	195.056	1.534	50	50	ADGA	in-vitro
Br[C@H]1CCOC1	39342816	NPZIPXHYLXTEAB-BYPYZUCNSA-N	151.003	1.170	50	50	ADGA	in-vitro
FC(F)(F)OCCBr	39566259	YLLDCQMJIXHFQZ-UHFFFAOYSA-N	192.962	1.918	50	50	ADGA	in-vitro
C[Si](C)(C)OC(=O)C(F)(F)F	169743107	VIYXXANHGYSBLY-UHFFFAOYSA-N	186.205	1.927	50	50	ADGA	in-vitro
ClC[C@H]1CCCc2nccn21	1535643532	IDSQBFGYHABQAY-SSDOTTSWSA-N	170.643	1.999	50	50	ADGA	
C[C@H](Cl)CN(C)C	1684569	GYXWNSDLDXGMGU-YFKPBYRVSA-N	121.611	1.175	50	50	ADGA	in-vitro
CC(C)(C)OC(=O)NCCCl	6386475	VACLTXTYDFLHJW-UHFFFAOYSA-N	179.647	1.750	50	50	ADGA	in-vitro
CC(C)CNC(=O)[C@H](C)Cl	12504902	DACYGWNELUVMHS-LURJTMIESA-N	163.648	1.386	50	50	ADGA	in-vitro
CNC(=O)c1ccc(CCl)o1	40457278	KGRYTIQPUGMLQG-UHFFFAOYSA-N	173.599	1.378	50	50	ADGA	in-vitro
COc1ccccc1N=C=O	2504345	SUVCZZADQDCIEQ-UHFFFAOYSA-N	149.149	1.663	50	50	ADGA	in-vitro
CCOC(=O)c1ccccc1N=C=O	2560431	HXVGHXDQGUPUKY-UHFFFAOYSA-N	191.186	1.831	50	50	ADGA	in-vitro
CSSCCC(=O)O	113705559	GHYWXMNHUWSLHA-UHFFFAOYSA-N	152.240	1.472	50	50	ADGA	in-vitro
CCN(N)C(=O)OC1CCCC1	757125971	CVEZFIMENWXHKT-UHFFFAOYSA-N	172.228	1.261	50	50	ADGA	
C[C@H](Cl)C(=O)N[C@@H]1[C@H]2CCC[C@H]21	1875367575	PFPHXYNKAJZCDZ-RULNZFCNSA-N	187.670	1.528	50	50	ADGA	
CC(=O)OCCCCBr	1665969	UOABIRUEGSGTSA-UHFFFAOYSA-N	195.056	1.725	50	50	ADGA	in-vitro
CC(=O)OOC(C)(C)C	1708237	SWAXTRYEYUTSAP-UHFFFAOYSA-N	132.159	1.280	50	50	ADGA	
CC(C)N(C)C(=O)CCl	7784502	KRNJHVCQNNAHIF-UHFFFAOYSA-N	149.621	1.092	50	50	ADGA	in-vitro
ClCc1ccncc1	164896	WZIYCIBURCPKAR-UHFFFAOYSA-N	127.574	1.820	50	50	ADGA	in-vitro
N#CCCCCCl	1693305	JSAWFGSXRPCFSW-UHFFFAOYSA-N	117.579	1.919	50	50	ADGA	
O=C(CCl)Nc1ccccn1	43482	JJMRJPAPJCFDAM-UHFFFAOYSA-N	170.599	1.259	50	50	ADGA	in-vitro
O=C(CCl)NCCc1ccccc1	78250	LNWWGHNQLOXRTF-UHFFFAOYSA-N	197.665	1.584	50	50	ADGA	
O=C(CCCl)Nc1ccccn1	5338752	FDYLLPDWPNJJFT-UHFFFAOYSA-N	184.626	1.649	50	50	ADGA	in-vitro
CC1=CC[C@@]2(C)C(=O)OC(=O)[C@@]2(C)C1	101138352	DMECPJNEAUTMPK-WDEREUQCSA-N	194.230	1.823	50	50	ADGA	
Cn1cc(CBr)cn1	36894596	UCHGFGJQIXNDFE-UHFFFAOYSA-N	175.029	1.315	50	50	ADGA	
CCCC[C@H]1CC(=O)OC1=O	100011749	NSJAWXMCLJVBPM-LURJTMIESA-N	156.181	1.266	50	50	ADGA	in-vitro
NCCSSc1ccccn1	2387213	WGGFHAVVTPGHRD-UHFFFAOYSA-N	186.305	1.781	50	50	ADGA	in-vitro
CCCCN(N)C(=O)CCC	757129201	UBGAIIGGQHGNIK-UHFFFAOYSA-N	158.245	1.289	50	50	ADGA	
O=C(CCl)c1ccc[nH]1	1574410	QWNLFQDHVIUYBL-UHFFFAOYSA-N	143.573	1.436	50	50	ADGA	in-vitro
CC(C)C(=O)Br	2522836	ICNCZFQYZKPYMS-UHFFFAOYSA-N	151.003	1.564	50	50	ADGA	in-vitro
COc1ccc(N=C=O)cc1OC	2387322	NYTBFFZQIRSGLL-UHFFFAOYSA-N	179.175	1.671	50	50	ADGA	in-vitro
CCOC(=O)N=C=S	1606013	BDTDECDAHYOJRO-UHFFFAOYSA-N	131.156	1.246	50	50	ADGA	in-vitro
C/C=C/C=N/NC(=O)c1ccco1	3105712	HKAWCNVXQHTJSF-RCFWGOLESA-N	178.191	1.571	50	50	ADGA	
O=C(O)C1CC(Cl)C1	34161357	UJPLLCVUUMDULO-UHFFFAOYSA-N	134.562	1.088	50	50	ADGA	in-vitro
COCI	100418293	UUSXSNJAQDJKCG-UHFFFAOYSA-N	171.965	1.025	50	50	ADGA	
[C-]#[N+][C@@H](C)C1CC1	104402317	IKVCNNRLPOMRMF-YFKPBYRVSA-N	95.145	1.704	50	50	ADGA	
O=C(O)[C@H]1CCCSS1	141610476	JYWJCVNSTMEANR-SCSAIBSYSA-N	164.251	1.615	50	50	ADGA	
CSCCCN=C=S	1850039	LDKSCZJUIURGMW-UHFFFAOYSA-N	147.268	1.842	50	50	ADGA	endogenous,in-man
O=C(Cl)CC1CC1	22114234	IALGRRFZGRXFKT-UHFFFAOYSA-N	118.563	1.552	50	50	ADGA	in-vitro
COCC1(CBr)CC1	83174817	DHAUYRIKURMMBU-UHFFFAOYSA-N	179.057	1.808	50	50	ADGA	in-vitro
Cc1cccc(N(N)C(=O)N(C)C)c1	757127734	NBDDRKDLORQPNP-UHFFFAOYSA-N	193.250	1.357	50	50	ADGA	
CCC(C)(C)NC(=O)CCl	9428860	PYKFVBXCTGQAMW-UHFFFAOYSA-N	163.648	1.530	50	50	ADGA	in-vitro
C[C@@H]1CC[C@H](O)[C@@H](C(=O)CCl)C1	25624751	QFRJYOQSODJUAT-CSMHCCOUSA-N	190.670	1.591	50	50	ADGA	
O=C(CCl)N1CCCCCC1	5017937	OUYNYRUBFQVLEE-UHFFFAOYSA-N	175.659	1.628	50	50	ADGA	in-vitro
C#C[C@H](C)Cl	2016339	PZFBULOUMNPBFA-BYPYZUCNSA-N	88.537	1.247	50	50	ADGA	in-vitro
O=C1CC2(CCCC2)CC(=O)O1	95736206	GFWLMILMVMCJDI-UHFFFAOYSA-N	168.192	1.410	50	50	ADGA	
Cc1cccc([N+](=O)[O-])c1N=C=O	4979182	WIYDOZQPANZDMW-UHFFFAOYSA-N	178.147	1.871	50	50	ADGA	in-vitro
O=C(Cl)n1nnc2ccccc21	2571480	AHZRGSIAWPDNOS-UHFFFAOYSA-N	181.582	1.638	50	50	ADGA	
CN(C)/C=C(\C=O)Oc1ccccc1	33376819	PVACQTDAHXFXHO-DHZHZOJOSA-N	191.230	1.667	50	50	ADGA	
CN1CCC[C@H](C(=O)Cl)C1	39056181	ZKIJYOZMNSWYMI-LURJTMIESA-N	161.632	1.094	50	50	ADGA	
COc1ccc(/C(C=O)=C/O)cc1	97056098	WASQXFIYEDZPDK-RMKNXTFCSA-N	178.187	1.793	50	50	ADGA	
COC(=O)CCCCBr	1602489	RAVVJKCSZXAIQP-UHFFFAOYSA-N	195.056	1.725	50	50	ADGA	in-vitro
CCn1cncc1CCl	19090592	NKKWKZAXFXJTAX-UHFFFAOYSA-N	144.605	1.642	50	50	ADGA	
BrCC[C@@H]1CCOC1	49584882	QUNGVZNMYWXZDW-ZCFIWIBFSA-N	179.057	1.808	50	50	ADGA	in-vitro
COc1nc(C)ccc1N=C=O	958528045	ORZNXAXIMBCIRY-UHFFFAOYSA-N	164.164	1.366	50	50	ADGA	
BrC[C@@H]1CCCCO1	2539300	MHNWCBOXPOLLIB-LURJTMIESA-N	179.057	1.950	50	50	ADGA	
O=C(Cl)C[C@H]1CCCCC1=O	169725965	OBFOXCFZTVKHKD-ZCFIWIBFSA-N	174.627	1.901	50	50	ADGA	
C[C@@H]1CC[C@@H]2C(=O)OC(=O)[C@H]2C1	238808919	FKBMTBAXDISZGN-VQVTYTSYSA-N	168.192	1.122	50	50	ADGA	in-vitro
CN1C(=O)CC[C@H]1CBr	142893447	JUPATYQJRQJNSF-YFKPBYRVSA-N	192.056	1.002	50	50	ADGA	
CC(C)(N)CO[Si](C)(C)C	169874700	JKUAKJGKMCCLFW-UHFFFAOYSA-N	161.321	1.575	50	50	ADGA	in-vitro
COc1ccc2c(c1)C=C(C#N)CO2	169007	QFFAZOPNBVZSGX-UHFFFAOYSA-N	187.198	1.995	50	50	ADGA	
N#CC1=CCCC1	2584532	XBVZRFXCDCYXAX-UHFFFAOYSA-N	93.129	1.620	50	50	ADGA	in-vitro
CC(C)C[C@@H](C)N=C=O	62822018	VGFFBLJZGWGKFB-SSDOTTSWSA-N	127.187	1.757	50	50	ADGA	
O=C(Cl)C(C(=O)Cl)C1CC1	149055282	MKFSAVUOHGMJDV-UHFFFAOYSA-N	181.018	1.543	50	50	ADGA	
CC(C)C1CCC(CB(O)O)CC1	208357589	JJCNOXWNZGUDSQ-UHFFFAOYSA-N	184.088	1.922	50	50	ADGA	
O=C(Cl)[C@H](Cl)CCl	2242604	JQELECXPPAOSTM-UWTATZPHSA-N	161.415	1.598	50	50	ADGA	in-vitro
CCNNC(=O)OC(C)(C)C	38350274	AGBGVIVRTPGQSC-UHFFFAOYSA-N	160.217	1.036	50	50	ADGA	in-vitro
ClC[C@@H]1CCCO1	2033089	IVJLGIMHHWKRAN-YFKPBYRVSA-N	120.579	1.404	50	50	ADGA	in-vitro
CC1(C)[C@H]2CC[C@]1(C)C(=O)OC2=O	73257917	VFZDNKRDYPTSTP-QUBYGPBYSA-N	182.219	1.512	50	50	ADGA	biogenic,in-vitro
O=S(=O)(S)c1ccccc1	1561458	AKCUHGBLDXXTOM-UHFFFAOYSA-N	174.246	1.305	50	50	ADGA	
CC1(CBr)COC1	2583942	MGBZKWOJRYGRTO-UHFFFAOYSA-N	165.030	1.418	50	50	ADGA	
COC(=O)c1cnccc1CCl	44138534	RESAVGRQTSPJTK-UHFFFAOYSA-N	185.610	1.607	50	50	ADGA	in-vitro
O=C=Nc1ccc(F)cc1	164841	DSVGFKBFFICWLZ-UHFFFAOYSA-N	137.113	1.793	50	50	ADGA	in-vitro
O=C=Nc1ccccn1	16677983	CUIGSPBMMQWNLR-UHFFFAOYSA-N	120.111	1.049	50	50	ADGA	in-vitro
O=C=Nc1cncc(N=C=O)c1	958527923	HFXNZIDCNZYDDW-UHFFFAOYSA-N	161.120	1.016	50	50	ADGA	
C#CCO[Si](C)(C)C	169743168	ZZRPJWCNCLSOLR-UHFFFAOYSA-N	128.247	1.471	50	50	ADGA	
O=C(CCl)C[C@@H]1CCOC1	307642041	JGXFHNULQLQNDA-LURJTMIESA-N	162.616	1.221	50	50	ADGA	
CC(=O)NNc1ccc(C)cc1N	1866071	WTAINPPUVDXZIG-UHFFFAOYSA-N	179.223	1.040	50	50	ADGA	
COc1ccc(/C=N/NC(C)=O)cc1	5291142	BYSJEFITJBIEOK-YRNVUSSQSA-N	192.218	1.165	50	50	ADGA	
CN(N)C(=O)OCc1ccccc1	34408325	DHBHFHDKOHJROV-UHFFFAOYSA-N	180.207	1.129	50	50	ADGA	in-vitro
CC(=O)[C@H](Cl)C(=O)C(F)(F)F	100501703	NFXAAOXKPUNPQW-VKHMYHEASA-N	188.532	1.314	50	50	ADGA	
BrC[C@H]1CCCO1	158846	VOHILFSOWRNVJJ-RXMQYKEDSA-N	165.030	1.560	50	50	ADGA	in-vitro
O=CC1(CCCl)CC1	306749980	ILIOXRORDPISMK-UHFFFAOYSA-N	132.590	1.594	50	50	ADGA	
O=C=Nc1ccc2c(c1)OCO2	2387324	GTTXYMVUACJZRG-UHFFFAOYSA-N	163.132	1.383	50	50	ADGA	in-vitro
COC(=O)[C@H]1C[C@H](Br)C1	242620196	PXUHGFNZFJXRFN-URHBZAFASA-N	193.040	1.333	50	50	ADGA	
N#C/C(=C\c1ccccc1)C(=O)O	84158	CDUQMGQIHYISOP-RMKNXTFCSA-N	173.171	1.678	50	50	ADGA	in-vitro
C=C(Cl)CCl	1690275	FALCMQXTWHPRIH-UHFFFAOYSA-N	110.971	1.978	50	50	ADGA	
BrC[C@H]1CCCOC1	57653236	ZLUWLWXZMXLDGO-ZCFIWIBFSA-N	179.057	1.808	50	50	ADGA	in-vitro
CN(Cc1ccccn1)C(=O)Cl	86889812	XLLVYTWHNMAVMX-UHFFFAOYSA-N	184.626	1.872	50	50	ADGA	
CC(=S)OCCCCl	95080244	DNJPBMUCCSQFHS-UHFFFAOYSA-N	152.646	1.979	50	50	ADGA	
O=C(O)/C=C/CBr	2572182	DOTGZROJTAUYFQ-OWOJBTEDSA-N	164.986	1.022	50	50	ADGA	
CCCCCCCB(O)O	169747787	JDHPHWYPXVFZKA-UHFFFAOYSA-N	144.023	1.430	50	50	ADGA	in-vitro
COC(=O)N1C=C(C=O)CCCC1	725268765	WKLPHAYPYPIKGR-UHFFFAOYSA-N	183.207	1.322	50	50	ADGA	
C[C@@H](Br)C#N	2539355	PYNYHMRMZOGVML-GSVOUGTGSA-N	133.976	1.293	50	50	ADGA	in-vitro
N#Cc1ccc(CCl)nc1	34414628	JWMUINMLGIWUHB-UHFFFAOYSA-N	152.584	1.692	50	50	ADGA	
CO[Si](CCCCl)(OC)OC	169743016	OXYZDRAJMHGSMW-UHFFFAOYSA-N	198.722	1.493	50	50	ADGA	in-vitro
CC(=O)O[Si](C)(C)C	169743381	QHUNJMXHQHHWQP-UHFFFAOYSA-N	132.235	1.384	50	50	ADGA	
CC(C)(C)C(=O)N(N)C(C)(C)C	757127791	NLQRDQKHLLUQRS-UHFFFAOYSA-N	172.272	1.533	50	50	ADGA	
F[C@@H]1C[C@H]1Br	213945343	QGUCACBCRXRFMI-PWNYCUMCSA-N	138.967	1.492	50	50	ADGA	
CCOC(=O)CCCCCN=C=O	2555334	ZCLBSYCOBSMTMV-UHFFFAOYSA-N	185.223	1.446	50	50	ADGA	
CC1(CCl)COC1	5454604	MCZYEFODKAZWIH-UHFFFAOYSA-N	120.579	1.262	50	50	ADGA	in-vitro
N#CC1=C(C#N)CC=CC1	43214886	IYODXAAFCXKOAC-UHFFFAOYSA-N	130.150	1.680	50	50	ADGA	
COC(=O)NNCc1ccccc1	1843376	TVFSXPGMAXVSDS-UHFFFAOYSA-N	180.207	1.047	50	50	ADGA	in-vitro
N#Cc1cccc(N=C=O)c1	2560436	NZHPVPMRNASEQK-UHFFFAOYSA-N	144.133	1.526	50	50	ADGA	in-vitro
CCCCS(=O)(=O)[C@H](C)Cl	45069227	IDQBCPNGLUITQZ-ZCFIWIBFSA-N	184.688	1.786	50	50	ADGA	
[C-]#[N+]CCCC	53683318	FSBLVBBRXSCOKU-UHFFFAOYSA-N	83.134	1.706	50	50	ADGA	in-vivo
FC(F)CI	56961740	VMFCTZUYOILUMY-UHFFFAOYSA-N	191.946	1.687	50	50	ADGA	in-vitro
ClCc1cnc(Cl)nc1	85210596	MCBBRNCDFILGNO-UHFFFAOYSA-N	163.007	1.869	50	50	ADGA	in-vitro
CCOC(=O)c1cnoc1CCl	95705263	ZJJNASDETDEEII-UHFFFAOYSA-N	189.598	1.590	50	50	ADGA	in-vitro
ClCn1cccn1	39190370	HBSKKAUPEAYDNB-UHFFFAOYSA-N	116.551	1.079	50	50	ADGA	in-vitro
FC(F)CN=C=S	143559537	QSYFXGFOOGXXBK-UHFFFAOYSA-N	123.127	1.354	50	50	ADGA	
S=C=NCCCBr	2528122	RIUVKCFFZBZEHS-UHFFFAOYSA-N	180.070	1.874	50	50	ADGA	in-vitro
CC(CBr)=C(C#N)C#N	5517822	JFHIRTSFISIQJQ-UHFFFAOYSA-N	185.024	1.745	50	50	ADGA	
O[C@@H](CBr)C1CC1	91241704	YOMSZYTYIYJBSC-YFKPBYRVSA-N	165.030	1.152	50	50	ADGA	
N#CC(C#N)=Cc1cccnc1F	95496010	BDYSQZYEMYXMBV-UHFFFAOYSA-N	173.150	1.651	50	50	ADGA	
CCOC(=O)[C@H](Cl)CC	2170192	QTEITWPJVHAOTN-RXMQYKEDSA-N	150.605	1.567	50	50	ADGA	
C=C[C@@H](C)Cl	1690064	VZGLVCFVUREVDP-SCSAIBSYSA-N	90.553	1.800	50	50	ADGA	
Cc1oc(=O)oc1CCl	21300263	QCLFSYYUWPUWQR-UHFFFAOYSA-N	148.545	1.280	50	50	ADGA	in-vitro
C=C(CCl)OCOC	2504564	JKHPOPCIKQQRPU-UHFFFAOYSA-N	136.578	1.359	50	50	ADGA	in-vitro
CC/C(=N/NC(N)=O)c1ccccc1	17286254	CIRHAKPWVMBBTB-XFXZXTDPSA-N	191.234	1.469	50	50	ADGA	
BrCc1ncccn1	83821981	GEYSGGMNQZJFIL-UHFFFAOYSA-N	173.013	1.372	50	50	ADGA	in-vitro
C[C@]1(c2ccccc2)NC(=O)OC1=O	138066783	QXCPIVNXHUWDQH-SNVBAGLBSA-N	191.186	1.168	50	50	ADGA	
COc1cc(CCl)c(F)cn1	238400221	SOYHZBTWFSKURT-UHFFFAOYSA-N	175.590	1.968	50	50	ADGA	in-vitro
BrC1CC1	1575579	LKXYJYDRLBPHRS-UHFFFAOYSA-N	120.977	1.544	50	50	ADGA	in-vitro
O[C@H](CCl)c1ccccc1	2555240	XWCQSILTDPAWDP-MRVPVSSYSA-N	156.612	1.959	50	50	ADGA	
Br[C@@H]1CCCOC1	29865994	FQBAAVZEEPNKMR-RXMQYKEDSA-N	165.030	1.560	50	50	ADGA	in-vitro
C[N+](C)(C)CCCBr	1704463	ZPRBOWQPJKXKDP-UHFFFAOYSA-N	181.097	1.478	50	50	ADGA	in-vivo
BrCCC1OCCO1	2242714	GGZQLTVZPOGLCC-UHFFFAOYSA-N	181.029	1.144	50	50	ADGA	in-vitro
O=C/C=C/c1ccncc1	33844970	PEIRJCZXFPMXTI-OWOJBTEDSA-N	133.150	1.294	50	50	ADGA	in-vitro
C[C@H]1[C@@H](C=O)[C@@H]1Cl	196121267	LHCBRMWQXDQUHC-VPENINKCSA-N	118.563	1.059	50	50	ADGA	in-vitro
C/C(=N\NC(N)=O)c1ccc(C)s1	5684628	MCCDJRRKRMRBJX-UXBLZVDNSA-N	197.263	1.449	50	50	ADGA	
C[C@@H](Cl)C(=O)N[C@@H]1[C@H]2CCC[C@H]21	1875367573	PFPHXYNKAJZCDZ-NGJRWZKOSA-N	187.670	1.528	50	50	ADGA	
O[C@@H]1CCCC[C@@H]1Br	1686052	AAMCLCZHZXKWRV-NTSWFWBYSA-N	179.057	1.685	50	50	ADGA	
O=c1cc(CCl)occ1O	1706127	WSVIQCQIJLDTEK-UHFFFAOYSA-N	160.556	1.084	50	50	ADGA	in-vitro
NNC(=O)c1csc2ccccc12	2577185	WISUPLDFMRTYAJ-UHFFFAOYSA-N	192.243	1.505	50	50	ADGA	in-vitro
C=C(C)C(=O)N(N)c1ccc(F)cc1	757127064	JSGNWYKFZHGMIT-UHFFFAOYSA-N	194.209	1.609	50	50	ADGA	
CC(C)COC(=O)N(N)C1CC1	757131490	LHQXTMPVABEOGA-UHFFFAOYSA-N	172.228	1.117	50	50	ADGA	
CC(=O)C(Cl)Cl	1675518	CSVFWMMPUJDVKH-UHFFFAOYSA-N	126.970	1.379	50	50	ADGA	
COC(=O)/C(C#N)=C(\C)C(C)C	4290325	WQJWKTYHFWZIML-BQYQJAHWSA-N	167.208	1.655	50	50	ADGA	
CC[C@@H](C)[S@@](=O)Cl	196370331	JQHJVROIRBFWTA-CLZZGJSISA-N	140.635	1.687	50	50	ADGA	
Cc1nocc1C(=O)CCl	402624081	CBOPTWSRUFTBEX-UHFFFAOYSA-N	159.572	1.405	50	50	ADGA	
CCCC/C=C\C=O	13544962	NDFKTBCGKNOHPJ-WAYWQWQTSA-N	112.172	1.932	50	50	ADGA	
CCCN(C)C(=O)Cl	34440606	YEMRRHHMLASGRQ-UHFFFAOYSA-N	135.594	1.687	50	50	ADGA	in-vitro
C[N+](C)(C)CCCCl	39643406	QTWPCBRXUJSXRP-UHFFFAOYSA-N	136.646	1.322	50	50	ADGA	in-vitro
Cc1ccc(N=C=O)c([N+](=O)[O-])c1	4978050	RTXDHIPQKZLDJD-UHFFFAOYSA-N	178.147	1.871	50	50	ADGA	in-vitro
COC(=O)c1csc(CCl)n1	21303973	SRDRWIMXEFYHIK-UHFFFAOYSA-N	191.639	1.669	50	50	ADGA	in-vitro
O=C1C[C@H](c2ccccc2F)C(=O)O1	101477445	FZCOHKXELKHKAR-SSDOTTSWSA-N	194.161	1.383	50	50	ADGA	in-vitro
C[C@@H](CC(=O)NN)c1ccccc1	43762039	SGDMNHAVVXSGRS-QMMMGPOBSA-N	178.235	1.170	50	50	ADGA	
N[C@H](CO)[C@H](Cl)c1ccccc1	96027554	VIELGOHYTBSWDF-RKDXNWHRSA-N	185.654	1.286	50	50	ADGA	
O=C1OC(=O)[C@@H]2CCCCC[C@H]12	101139026	SDVIYPBSYKHGTP-KNVOCYPGSA-N	168.192	1.266	50	50	ADGA	
C=C(C)C#N	1571157	GYCMBHHDWRMZGG-UHFFFAOYSA-N	67.091	1.086	50	50	ADGA	in-vitro
Cc1occc1C(=O)Cl	2521278	AFFZVBHMMXZNKE-UHFFFAOYSA-N	144.557	1.967	50	50	ADGA	
Nc1nc(CCl)cs1	4633527	QYKUGBMFPFOPNE-UHFFFAOYSA-N	148.618	1.464	50	50	ADGA	in-vitro
CC(C)(C)OC(=O)CCl	2015932	KUYMVWXKHQSIAS-UHFFFAOYSA-N	150.605	1.567	50	50	ADGA	
C[C@H](Cl)C(=O)C1CCOCC1	259413629	SWVNUEQXKRURFU-LURJTMIESA-N	176.643	1.609	50	50	ADGA	
O=C(CCl)NCC1=CCCC1	575511975	CHPZRNSDEQZSHQ-UHFFFAOYSA-N	173.643	1.452	50	50	ADGA	
O=C=NC(=O)Oc1ccccc1	2384737	FSZKLYCUEQGCKW-UHFFFAOYSA-N	163.132	1.521	50	50	ADGA	
CCC[C@@H](Br)C(=O)OC	2578902	MGMWQSVSOGNGPL-RXMQYKEDSA-N	195.056	1.723	50	50	ADGA	in-vitro
O=C(OC(=O)C1CCC1)C1CCC1	100476082	DLDCKPBXRSRJPV-UHFFFAOYSA-N	182.219	1.656	50	50	ADGA	
CC[C@@]1(CCl)CO1	71791039	JOBYTHHZLJPOLW-RXMQYKEDSA-N	120.579	1.404	50	50	ADGA	in-vitro
CC(C)c1cc(N=C=O)n(C)n1	71792215	UQODCSNQWWPUOJ-UHFFFAOYSA-N	165.196	1.511	50	50	ADGA	
Cn1ncc(C(=O)Cl)c1Cl	2577934	XFDCYGXUXLYMNP-UHFFFAOYSA-N	179.006	1.453	50	50	ADGA	in-vitro
CN1CC[C@@H](CCl)C1	4344075	JHHRQVTUROCUDM-LURJTMIESA-N	133.622	1.177	50	50	ADGA	in-vitro
Cc1ccc(N=C=O)c(C#N)c1	21951028	UHCMDRMRFYQMGT-UHFFFAOYSA-N	158.160	1.834	50	50	ADGA	in-vitro
CC(C)[C@@H](N=C=O)C(F)(F)F	85652862	RRVCQRINVGGJNY-RXMQYKEDSA-N	167.130	1.909	50	50	ADGA	
CC(C)(C)[C@H]1CC=C(B(O)O)CC1	169743937	QPJWLDFYBBQYSG-QMMMGPOBSA-N	182.072	1.771	50	50	ADGA	in-vitro
N#C/C(=C/[C@H]1CCSC1)C(=O)O	224484901	AVPXUTKLDYJUCO-NPQKIFFKSA-N	183.232	1.274	50	50	ADGA	
C[C@H]1C=C[C@@H](C)[C@H]2C(=O)OC(=O)[C@@H]12	100697550	UKVSOXGGGOPLAE-KVFPUHGPSA-N	180.203	1.144	50	50	ADGA	
CC1=C[C@H](Cl)OC1=O	144529244	JPZFLPKQRFRZQB-SCSAIBSYSA-N	132.546	1.054	50	50	ADGA	
C[Si]1(C)OCc2ccccc21	169975275	GLZOQCBCUKBUJG-UHFFFAOYSA-N	164.280	1.629	50	50	ADGA	in-vitro
CN1CC[C@](O)(C#N)[C@H]2CCCC[C@H]21	253388846	GVDZRQHSHKJYSY-AXFHLTTASA-N	194.278	1.135	50	50	ADGA	
BrC[C@H]1CCCCN1	71257179	LFOBJMXNLNZPKU-ZCFIWIBFSA-N	178.073	1.523	50	50	ADGA	
COc1cc(/C=C/C=O)ccc1O	1529491	DKZBBWMURDFHNE-NSCUHMNNSA-N	178.187	1.613	50	50	ADGA	biogenic,in-vitro
CCOC(=O)CCCCl	1574312	OPXNFHAILOHHFO-UHFFFAOYSA-N	150.605	1.569	50	50	ADGA	in-vitro
O=C(O)[C@H](F)C(Cl)Cl	3121680	OUXGTHAGGUKKIP-PVQJCKRUSA-N	160.959	1.213	50	50	ADGA	
CCC[C@H](Br)C(=O)OC	32175557	MGMWQSVSOGNGPL-YFKPBYRVSA-N	195.056	1.723	50	50	ADGA	in-vitro
NC(=O)N/N=C1\C=CC=CC=CC1	38823085	JLLGWIJWOVHATM-LRAMWHMISA-N	177.207	1.083	50	50	ADGA	
CCC(CC)=C(C#N)C(=O)OC	137063592	CBTLFZLWZMMGSK-UHFFFAOYSA-N	167.208	1.800	50	50	ADGA	
CC(C)CC(=O)N(N)C(C)C	757131114	CLHZABFCUMTPML-UHFFFAOYSA-N	158.245	1.143	50	50	ADGA	
O=C=N[C@@H](CC(=O)O)C1CCCCC1	757187131	IMQXIAMKZAJHLB-VIFPVBQESA-N	197.234	1.746	50	50	ADGA	
C=CCN1C[C@](C)(CCl)C1=O	1536220097	HVFRHYPHQVYZBP-QMMMGPOBSA-N	173.643	1.260	50	50	ADGA	
O=C=NCC1CCCCC1	2509928	DUDXQIXWPJMPRQ-UHFFFAOYSA-N	139.198	1.903	50	50	ADGA	in-vitro
C=C(CC)C(=O)Cl	2541518	IIYDTSAAECYHAE-UHFFFAOYSA-N	118.563	1.718	50	50	ADGA	
COP(=O)(Cl)OC	72399751	NGFFLHMFSINFGB-UHFFFAOYSA-N	144.494	1.626	50	50	ADGA	in-vitro
C[C@@H]1CC[C@H]2C(=O)OC(=O)[C@H]2C1	199365345	FKBMTBAXDISZGN-QYNIQEEDSA-N	168.192	1.122	50	50	ADGA	in-vitro
C=C(CBr)C(=O)OC	2539421	CFTUQSLVERGMHL-UHFFFAOYSA-N	179.013	1.111	50	50	ADGA	in-vitro
COc1cc(OC)c(CCl)cn1	88189897	QWHMZLQWSYQHCF-UHFFFAOYSA-N	187.626	1.838	50	50	ADGA	
O=C(Cl)c1nccs1	4277255	HKZCFGQSWLWNQA-UHFFFAOYSA-N	147.586	1.522	50	50	ADGA	in-vitro
CC[C@H](N=C=S)C(=O)OC	2390104	JQEICALGZPXFNA-YFKPBYRVSA-N	159.210	1.041	50	50	ADGA	in-vitro
C=CCCOC(=O)Cl	2545380	KLDLHTWQLPMOGM-UHFFFAOYSA-N	134.562	1.938	50	50	ADGA	
CCn1ccnc1CCl	19090626	NCFAIPZGLQIIHO-UHFFFAOYSA-N	144.605	1.642	50	50	ADGA	in-vitro
COC(OC)[C@@H](C)Br	30678533	HFTQXLCZRCQAAX-SCSAIBSYSA-N	183.045	1.389	50	50	ADGA	in-vitro
COC(OC)[C@H](C)Br	30678536	HFTQXLCZRCQAAX-BYPYZUCNSA-N	183.045	1.389	50	50	ADGA	in-vitro
O=C(CCl)[C@@H]1CC12CCOCC2	575461446	JTKJIBLDFFOIAN-ZETCQYMHSA-N	188.654	1.611	50	50	ADGA	
C=CCCl	1577258	OSDWBNJEKMUWAV-UHFFFAOYSA-N	76.526	1.411	50	50	ADGA	in-vitro
COC(CCBr)OC	2560363	ODZZAIFAQLODKN-UHFFFAOYSA-N	183.045	1.390	50	50	ADGA	in-vitro
COC(=O)/C(C#N)=C\c1ccccc1	4577753	XLNFLJOWTRDNCX-YFHOEESVSA-N	187.198	1.767	50	50	ADGA	in-vitro
ClCCBr	8860182	IBYHHJPAARCAIE-UHFFFAOYSA-N	143.411	1.620	50	50	ADGA	in-vitro
ClCCOCCCl	1599332	ZNSMNVMLTJELDZ-UHFFFAOYSA-N	143.013	1.481	50	50	ADGA	in-vitro
CC(=O)N1CCC(C(=O)Cl)CC1	2389440	OHCPVLJEAHBMEG-UHFFFAOYSA-N	189.642	1.010	50	50	ADGA	in-vitro
CC(=O)N/N=C/c1cccc(F)c1	3091518	PVAWLHUBUBMCIC-IZZDOVSWSA-N	180.182	1.296	50	50	ADGA	
O=C(Cl)c1cnn2ccccc12	4277306	OBAHAHYHAQTEHP-UHFFFAOYSA-N	180.594	1.713	50	50	ADGA	
CO[Si](CC(C)C)(OC)OC	169744983	XYJRNCYWTVGEEG-UHFFFAOYSA-N	178.304	1.521	50	50	ADGA	
Cc1ccccc1S(=O)(=O)N=C=O	2384724	HEBTZZBBPUFAFE-UHFFFAOYSA-N	197.215	1.020	50	50	ADGA	in-vitro
NC(=O)NN=C1C[C@@H]2C=CC=C[C@@H]2C1	43761734	RFQZHHJRNNXSCS-OCAPTIKFSA-N	191.234	1.163	50	50	ADGA	
CO[Si](CCCS)(OC)OC	169743054	UUEWCQRISZBELL-UHFFFAOYSA-N	196.344	1.184	50	50	ADGA	in-vitro
O=C(Cl)C1CC1	2242630	ZOOSILUVXHVRJE-UHFFFAOYSA-N	104.536	1.162	50	50	ADGA	
Cc1nonc1CCl	2387467	INOQCOXZPZSNGJ-UHFFFAOYSA-N	132.550	1.117	50	50	ADGA	in-vitro
CC(C)NC(=O)CCCl	5643959	ALFWYWDQZOWABE-UHFFFAOYSA-N	149.621	1.140	50	50	ADGA	in-vitro
CN1CCCC[C@H]1CCl	5966414	FGMRHGUEOYXVMX-ZETCQYMHSA-N	147.649	1.710	50	50	ADGA	in-vitro
COc1ncccc1CCl	34410846	BWCOLJNFJZDWEF-UHFFFAOYSA-N	157.600	1.829	50	50	ADGA	in-vitro
OB(O)C1=CC[C@@H](C(F)(F)F)CC1	169955619	OCRVNCZKQNGCQI-RXMQYKEDSA-N	193.961	1.287	50	50	ADGA	in-vitro
C/C=C/C(=O)N(N)c1ccc(F)cc1	757128561	QZVVXBTZHBANKW-NSCUHMNNSA-N	194.209	1.609	50	50	ADGA	
COC(=O)c1cncc(CCl)c1	34515888	OPDNESXNNBQNSY-UHFFFAOYSA-N	185.610	1.607	50	50	ADGA	
CCC[C@@H](Cl)S(=O)(=O)CC	45069242	WPDWAFCEMCLRSA-LURJTMIESA-N	184.688	1.786	50	50	ADGA	
CC(C)C(=O)Cl	1850092	DGMOBVGABMBZSB-UHFFFAOYSA-N	106.552	1.408	50	50	ADGA	
CO[Si](C)(C)CCCN	169743180	MCLXOMWIZZCOCA-UHFFFAOYSA-N	147.294	1.187	50	50	ADGA	
CC(C)N(N)C(=O)C(C)(C)C	757131221	FHQIUXFYXOLUMQ-UHFFFAOYSA-N	158.245	1.143	50	50	ADGA	
C[C@H]1CC[C@H](N=C=O)CC1	100004288	SWSXEZOUBBVKCO-OCAPTIKFSA-N	139.198	1.901	50	50	ADGA	in-vitro
COc1ccc(CN=C=O)cc1OC	11802378	DHMDAJLTEKDQBA-UHFFFAOYSA-N	193.202	1.540	50	50	ADGA	in-vitro
O=C(Cl)c1ncccc1F	142403751	XTMVRNTVLJWHIT-UHFFFAOYSA-N	159.547	1.600	50	50	ADGA	
O[C@H]1CCCC[C@@H]1Br	4946525	AAMCLCZHZXKWRV-WDSKDSINSA-N	179.057	1.685	50	50	ADGA	
ClCC1(CBr)COC1	100083833	WHFZYXGDOQLICS-UHFFFAOYSA-N	199.475	1.637	50	50	ADGA	
CCOC(=O)CCCC(=O)Cl	1767952	KKJAQUGGQMCNJY-UHFFFAOYSA-N	178.615	1.485	50	50	ADGA	in-vitro
N#C/C(C=O)=C\c1cccs1	2546523	KRJWHFLIDBLMIE-QPJJXVBHSA-N	163.201	1.854	50	50	ADGA	
CCn1nc(C)cc1C(=O)Cl	2243863	ALEXVLREJYSWDY-UHFFFAOYSA-N	172.615	1.590	50	50	ADGA	
COc1ccc([Si](C)(C)O)cc1	169975201	DDLYKNBMTGBOQY-UHFFFAOYSA-N	182.295	1.100	50	50	ADGA	in-vitro
ICC1CC1	67800288	JHKJQWFHNIOUKY-UHFFFAOYSA-N	182.004	1.831	50	50	ADGA	
C[C@H](CCl)n1cncn1	33414655	DKFXRWPMECFQJL-RXMQYKEDSA-N	145.593	1.078	50	50	ADGA	
CCCNC(=O)[C@H](C)Br	41689597	INFYMYBEOVYDMQ-YFKPBYRVSA-N	194.072	1.296	50	50	ADGA	
CCOC/C=C/C#N	44125436	HVDQJBQEXXSNDH-ONEGZZNKSA-N	111.144	1.103	50	50	ADGA	
CC(=O)NN(C)c1ccccc1	1511042	LBUGCANJPIOMRJ-UHFFFAOYSA-N	164.208	1.174	50	50	ADGA	
O=[N+]([O-])C[C@H](Cl)CCl	3070202	YPSGSWCFCUVEPL-GSVOUGTGSA-N	157.984	1.109	50	50	ADGA	
N#CC1=C(N)C[C@@H]2CC=CC[C@H]12	71785550	FBPPGJDLVCUCRN-YUMQZZPRSA-N	160.220	1.709	50	50	ADGA	
CO[Si](C)(C)C	169743385	POPACFLNWGUDSR-UHFFFAOYSA-N	104.225	1.468	50	50	ADGA	in-vitro
COCC/C=C/CCl	1640003	SJZGFAXZLBJENP-NSCUHMNNSA-N	134.606	1.818	50	50	ADGA	in-vitro
C[C@@H]1CC[C@@H](O)[C@H](C(=O)CCl)C1	4765004	QFRJYOQSODJUAT-BWZBUEFSSA-N	190.670	1.591	50	50	ADGA	
CC(CCl)=C(C#N)C#N	38292405	IUFHNRIZHRJASS-UHFFFAOYSA-N	140.573	1.589	50	50	ADGA	
CC1(C)[C@H]2C=C(B(O)O)[C@]1(C)CC2	169745416	ZGDNWNBGFZOLLT-XCBNKYQSSA-N	180.056	1.381	50	50	ADGA	in-vitro
CNC(=O)c1ccc(CCl)cc1	21953344	STBWCKBWDMKXIW-UHFFFAOYSA-N	183.638	1.785	50	50	ADGA	in-vitro
CN(C)/C=C(\C#N)c1ccccn1	142768	HQVNVYFIPYMSHH-CMDGGOBGSA-N	173.219	1.508	50	50	ADGA	
CN(C(=O)CCl)c1ccccc1	168360	VUOFGWLJEBESHL-UHFFFAOYSA-N	183.638	1.888	50	50	ADGA	
Cc1c(CCl)cnn1C	37405166	NEUQMIRPIUKDPW-UHFFFAOYSA-N	144.605	1.467	50	50	ADGA	in-vitro
O=C=NCCCCCCN=C=O	1718505	RRAMGCGOFNQTLD-UHFFFAOYSA-N	168.196	1.218	50	50	ADGA	in-vitro
ClC1CCOCC1	2545311	DHRSKOBIDIDMJZ-UHFFFAOYSA-N	120.579	1.404	50	50	ADGA	in-vitro
N[C@@H](CO)[C@H](Cl)c1ccccc1	96027556	VIELGOHYTBSWDF-DTWKUNHWSA-N	185.654	1.286	50	50	ADGA	
[C-]#[N+]CCCC(=O)OCC	100000347	LYSYFIWKZTZUAM-UHFFFAOYSA-N	141.170	1.249	50	50	ADGA	in-vitro
[C-]#[N+][C@@H](CC(C)C)C(=O)OCC	100000346	JTJREGZYNZVSGX-QMMMGPOBSA-N	169.224	1.883	50	50	ADGA	in-vitro
N#CC1=C(c2ccccc2)COC1=O	169879	UVLDKEIZBJSYND-UHFFFAOYSA-N	185.182	1.521	50	50	ADGA	in-vitro
C=C(F)CCl	2383138	OOFDLUQVLPGWMM-UHFFFAOYSA-N	94.516	1.708	50	50	ADGA	in-vitro
CC[C@H](C)CN=C=O	62822082	BGOYJQWQKJLCFJ-LURJTMIESA-N	113.160	1.368	50	50	ADGA	
ClCc1nsc(Cl)n1	1574839	FFFMIFUBJZBTCG-UHFFFAOYSA-N	169.036	1.930	50	50	ADGA	in-vitro
C=C(CBr)C(=O)OCC	1752920	MTCMFVTVXAOHNQ-UHFFFAOYSA-N	193.040	1.501	50	50	ADGA	in-vitro
CN1CC[C@H](CBr)C1	67425285	XMDSIBKGPUQEBM-ZCFIWIBFSA-N	178.073	1.333	50	50	ADGA	in-vitro
C=C1CCN(C(=O)CCl)C2(CC2)C1	1875368691	LCNLCJNKIKMQLK-UHFFFAOYSA-N	199.681	1.936	50	50	ADGA	
ClC[C@H](Cl)Cn1ccnc1	3091262	PODNLIRPVQVBQV-LURJTMIESA-N	179.050	1.729	50	50	ADGA	
CC(C)=C[C@@H]1[C@H](C(=O)NN)C1(C)C	3267882	ONNOJEVCFHFAQR-HTQZYQBOSA-N	182.267	1.215	50	50	ADGA	in-vitro
ClCc1nnc(C2CC2)o1	19090050	GVBNJABCKFDKKD-UHFFFAOYSA-N	158.588	1.686	50	50	ADGA	in-vitro
C/C(=N\NC(N)=O)c1ccc(C)cc1	1387114	UORDOKZAZGHLGC-XYOKQWHBSA-N	191.234	1.387	50	50	ADGA	
C[C@H]1CCCN(C(=O)CCl)C1	3257960	JTARIAOLGBOKJF-ZETCQYMHSA-N	175.659	1.484	50	50	ADGA	in-vitro
O=C(Cl)C[C@@H]1CCCCC1=O	169725964	OBFOXCFZTVKHKD-LURJTMIESA-N	174.627	1.901	50	50	ADGA	
N#C/C(=C\c1ccc(O)cc1)C(=O)O	155109	AFVLVVWMAFSXCK-VMPITWQZSA-N	189.170	1.384	50	50	ADGA	in-vitro
Cc1ccc2nc(CCl)cn2n1	79065548	YCQQTWDXXVJNSX-UHFFFAOYSA-N	181.626	1.777	50	50	ADGA	
O=C(Cl)C1CCC1	1609476	JFWMYCVMQSLLOO-UHFFFAOYSA-N	118.563	1.552	50	50	ADGA	in-vitro
COC(=O)/C=C/CBr	1708353	RWIKCBHOVNDESJ-NSCUHMNNSA-N	179.013	1.111	50	50	ADGA	
NN(C(=O)c1ccccc1)C1CC1	222378225	SPGMYYAPLRVFFC-UHFFFAOYSA-N	176.219	1.165	50	50	ADGA	
C=CCN=C=S	1687017	ZOJBYZNEUISWFT-UHFFFAOYSA-N	99.158	1.275	50	50	ADGA	endogenous,in-man
C[S+](C)CCCl	4792414	BGQZPMCUWZITCU-UHFFFAOYSA-N	125.644	1.103	50	50	ADGA	
FC(Cl)Cl	43356624	UMNKXPULIDJLSU-UHFFFAOYSA-N	102.923	1.717	50	50	ADGA	
CC(C)O/C=C(\Br)C=O	114310488	UCDIXJKWUCLMJK-XQRVVYSFSA-N	193.040	1.847	50	50	ADGA	
N#Cc1cccc(CCl)n1	16697431	NZOOXGNGNZWVQR-UHFFFAOYSA-N	152.584	1.692	50	50	ADGA	in-vitro
OB(O)c1ccc(C2CCCC2)cc1	169746393	CXQWADWZIYSSDJ-UHFFFAOYSA-N	190.051	1.024	50	50	ADGA	in-vitro
CCOC(=O)CCN=C=S	2390116	UPTRONYNXNYITM-UHFFFAOYSA-N	159.210	1.042	50	50	ADGA	in-vitro
FC(F)(F)c1noc(CCl)n1	34090236	WACHKVQSVMCWOH-UHFFFAOYSA-N	186.520	1.827	50	50	ADGA	in-vitro
CN1CCC[C@@H](CBr)C1	49584979	VZYZKPJAXWDZFT-ZETCQYMHSA-N	192.100	1.723	50	50	ADGA	in-vitro
CC#Cc1ccc2c(c1)C(=O)OC2=O	118099510	LBTIDDCTPLEEAG-UHFFFAOYSA-N	186.166	1.369	50	50	ADGA	in-vitro
CSc1ccccc1C(=O)NN	3884109	KTPHBJHTENOTCQ-UHFFFAOYSA-N	182.248	1.012	50	50	ADGA	
CC1(C)OC[C@H](CBr)O1	5762598	ZOPZKFNSQYCIPP-YFKPBYRVSA-N	195.056	1.533	50	50	ADGA	in-vitro
O=C(Cl)CCCC(=O)Cl	85771880	YVOFTMXWTWHRBH-UHFFFAOYSA-N	169.007	1.688	50	50	ADGA	in-vitro
C[C@H]1CCC=C2C(=O)OC(=O)[C@@H]21	114784759	NKSHSSKEXJLVHV-CAHLUQPWSA-N	166.176	1.042	50	50	ADGA	
O=[N+]([O-])C[C@@H](Cl)CCl	3070203	YPSGSWCFCUVEPL-VKHMYHEASA-N	157.984	1.109	50	50	ADGA	
O=C(Cl)OCC(F)(F)F	4290611	UJZBSAONPRVEIJ-UHFFFAOYSA-N	162.494	1.924	50	50	ADGA	in-vitro
CSc1nccc(CCl)n1	95757242	LGQWXVFWJYLQFT-UHFFFAOYSA-N	174.656	1.937	50	50	ADGA	
CCC(=O)Br	1846004	RIBFXMJCUYXJDZ-UHFFFAOYSA-N	136.976	1.318	50	50	ADGA	in-vitro
CC1(C)C[C@H](CBr)O1	95630823	CHTYHEKKBRVRJY-RXMQYKEDSA-N	179.057	1.949	50	50	ADGA	
O=C=Nc1cccnc1Br	958527776	AJNRLEGWBWIWAL-UHFFFAOYSA-N	199.007	1.811	50	50	ADGA	
BrCCn1ccnc1	19414770	LKUVBYVPXLUHPM-UHFFFAOYSA-N	175.029	1.278	50	50	ADGA	in-vitro
COC1(O[Si](C)(C)C)CC1	196463106	DMEKVIPBYLKAKS-UHFFFAOYSA-N	160.289	1.974	50	50	ADGA	
N#C/C=C/c1ccco1	1592389	ZHKAQNFBQHPERX-HNQUOIGGSA-N	119.123	1.816	50	50	ADGA	
S=C=NC[C@@H]1CCCO1	2164322	CSFIFTGMGITVRE-LURJTMIESA-N	143.211	1.268	50	50	ADGA	in-vitro
C=CCCC(=O)Cl	2569933	JDKQTIKEGOOXTJ-UHFFFAOYSA-N	118.563	1.718	50	50	ADGA	in-vitro
COc1nc(Cl)cc(CCl)n1	59471226	GHIOHXJNIOGCKV-UHFFFAOYSA-N	193.033	1.877	50	50	ADGA	
O=C=NP(=O)(Cl)Cl	100072279	QKPIQPBNFUNZSJ-UHFFFAOYSA-N	159.896	1.908	50	50	ADGA	
C/C=C/C=N/NC(=O)c1ccncc1	1994638	YLWYNCPRXFCNLQ-WYIUXTECSA-N	189.218	1.373	50	50	ADGA	
CCOC(=O)[C@@H](Cl)CCl	2044153	RNZPQAZETZXKCQ-BYPYZUCNSA-N	171.023	1.396	50	50	ADGA	
Cc1ccc(/C=C(/C#N)C(=O)O)o1	6846574	VFJTWGABPSXWPG-DAXSKMNVSA-N	177.159	1.580	50	50	ADGA	
CCO/C=C/C(=O)Cl	21987137	SFMFACMIOWQIPR-ONEGZZNKSA-N	134.562	1.302	50	50	ADGA	in-vitro
ClC[C@@H]1CN[C@H](c2ccccc2)O1	25628638	MYTJGIQZYJQZNI-ZJUUUORDSA-N	197.665	1.912	50	50	ADGA	in-vitro
FCCCI	63148374	URBUZQPPQLQHBZ-UHFFFAOYSA-N	187.983	1.781	50	50	ADGA	in-vitro
CCCCCC(=O)/C=C/C=O	3604280	SEPPVOUBHWNCAW-FNORWQNLSA-N	154.209	1.891	50	50	ADGA	in-man
N#CSCCSC#N	1577083	LILPOSVDSDEBCD-UHFFFAOYSA-N	144.224	1.415	50	50	ADGA	
O=C(CBr)C(F)(F)F	2579119	ONZQYZKCUHFORE-UHFFFAOYSA-N	190.946	1.513	50	50	ADGA	
COc1cnc(CCl)nc1	145473702	YNZVBZWMTZGXPO-UHFFFAOYSA-N	158.588	1.224	50	50	ADGA	in-vitro
CC(C)N(C)c1cncc(N=C=O)c1	536949930	FAXXVGHCGAMYQG-UHFFFAOYSA-N	191.234	1.894	50	50	ADGA	
CC[C@H](C)[C@H](N=C=S)C(=O)O	757186289	BPZIDJNTUHMIBS-WDSKDSINSA-N	173.237	1.589	50	50	ADGA	
CCN(CCCl)CCOC(C)=O	31518370	UNAXSEJHNLEOKE-UHFFFAOYSA-N	193.674	1.110	50	50	ADGA	
O=C(CCl)NCc1ccco1	122762	DRDCOQBVIBGWCZ-UHFFFAOYSA-N	173.599	1.135	50	50	ADGA	in-vitro
CC(=O)OC(CCl)CCl	1670678	GMJXGKIVPQLXCD-UHFFFAOYSA-N	171.023	1.396	50	50	ADGA	
COc1coc(CCl)cc1=O	2532464	ZZYXUGFBXVXINX-UHFFFAOYSA-N	174.583	1.387	50	50	ADGA	in-vitro
O=CO[C@@H](C(=O)Cl)c1ccccc1	2569831	ZNLABNPTWSKGDX-MRVPVSSYSA-N	198.605	1.666	50	50	ADGA	in-vitro
CNc1nc(CCl)cs1	40457322	YSYILILRFKOSMG-UHFFFAOYSA-N	162.645	1.924	50	50	ADGA	in-vitro
CC(C)N(C)C(=O)Cl	86889720	VMLZTGZTAWBKSP-UHFFFAOYSA-N	135.594	1.685	50	50	ADGA	in-vitro
N#CSc1ccc(NN)cc1	393806	DTNTYNCDQLYKOK-UHFFFAOYSA-N	165.221	1.545	50	50	ADGA	in-vitro
C/C(C=O)=C\C=C\C=C(/C)C=O	34095850	AYODHZHFDRRQEZ-XLKYRCCQSA-N	164.204	1.833	50	50	ADGA	
Cc1cnc(CCl)o1	71373484	NHBCFSWIRRZFRU-UHFFFAOYSA-N	131.562	1.722	50	50	ADGA	in-vitro
CN(C)NC(=O)c1cccc(Cl)c1	349816	TYCFJYATYKRMJK-UHFFFAOYSA-N	198.653	1.546	50	50	ADGA	
O=C(Cl)CCCBr	1845553	LRTRXDSAJLSRTG-UHFFFAOYSA-N	185.448	1.927	50	50	ADGA	in-vitro
CC[C@@H]1CC=C(B(O)O)CC1	169745641	NCXGOXGWYXCMKH-SSDOTTSWSA-N	154.018	1.135	50	50	ADGA	in-vitro
Cc1ccc(S(=O)(=O)N=C=O)cc1	164727	VLJQDHDVZJXNQL-UHFFFAOYSA-N	197.215	1.020	50	50	ADGA	
CC1=CCCC[C@H]1/C(C)=N/NC(N)=O	4831070	WFIODWHLCXPNDG-YXYQAXARSA-N	195.266	1.777	50	50	ADGA	
Fc1cncc(CCl)c1	71790076	FMCCVRHTUFNEPV-UHFFFAOYSA-N	145.564	1.960	50	50	ADGA	in-vitro
[C-]#[N+]CCC(C)C	95698063	DIFGJIXDZASZDX-UHFFFAOYSA-N	97.161	1.952	50	50	ADGA	
CC/C=C(\C)C=O	1699996	IDEYZABHVQLHAF-GQCTYLIASA-N	98.145	1.542	50	50	ADGA	biogenic,in-vitro
CCN(CC)CCN=C=S	3882602	LASJRIHCUCYPGY-UHFFFAOYSA-N	158.270	1.431	50	50	ADGA	
OB(O)CCCc1cccc(Cl)c1	170000909	OSQNTVCYIXPYKF-UHFFFAOYSA-N	198.458	1.745	50	50	ADGA	
CC(C)C[C@H](CN=C=O)CC(=O)O	222475867	GRZPGJWQKHHQTO-QMMMGPOBSA-N	185.223	1.459	50	50	ADGA	
FC(F)(F)COCCCl	16158943	PSPSSKGNQJKXHK-UHFFFAOYSA-N	162.538	1.804	50	50	ADGA	in-vitro
CC(C)=CC=O	100006189	SEPQTYODOKLVSB-UHFFFAOYSA-N	84.118	1.152	50	50	ADGA	endogenous,in-man
N#CCCI	36404496	YYZBPKCINJVSGH-UHFFFAOYSA-N	180.976	1.335	50	50	ADGA	in-vitro
O=C(Cl)CSc1ccccn1	65336786	DQJDCUKNZBVIES-UHFFFAOYSA-N	187.651	1.939	50	50	ADGA	
O=C(Cl)CBr	4521278	SYZRZLUNWVNNNV-UHFFFAOYSA-N	157.394	1.147	50	50	ADGA	
ClCc1cncnc1	30677788	JTDIIDXRVCNTDU-UHFFFAOYSA-N	128.562	1.215	50	50	ADGA	in-vitro
CC(C)CC(=O)N(N)CC1CCC1	757132401	RUWYNJLJUOOLER-UHFFFAOYSA-N	184.283	1.535	50	50	ADGA	
N#Cc1ccccc1C(=O)Cl	2510313	STNAQENUCOFEKN-UHFFFAOYSA-N	165.579	1.937	50	50	ADGA	
ClCc1cn2ncccc2n1	114752411	SRKDRUWQKBCCJU-UHFFFAOYSA-N	167.599	1.468	50	50	ADGA	
Cc1cnn(CCCl)c1	37677056	QOTFZRBNTXCEOZ-UHFFFAOYSA-N	144.605	1.430	50	50	ADGA	in-vitro
O=C(CCl)Oc1ccccc1F	71774063	GOYTXLSNCVCLFE-UHFFFAOYSA-N	188.585	1.970	50	50	ADGA	
CCC(=O)N(N)c1ccc(C)cc1	757125710	AGQUHLDFHWZFKN-UHFFFAOYSA-N	178.235	1.612	50	50	ADGA	
O=C1c2ccccc2C(=O)N1CCl	120051	JKGLRGGCGUQNEX-UHFFFAOYSA-N	195.605	1.479	50	50	ADGA	in-vitro
Cc1ccc(S(=O)(=O)S)cc1	409339	SSBBQNOCGGHKJQ-UHFFFAOYSA-N	188.273	1.614	50	50	ADGA	
O=CC1=C(Br)CCOC1	143602120	DYLKQXZDNNUURV-UHFFFAOYSA-N	191.024	1.255	50	50	ADGA	
COc1ccc(N=C=O)cc1	1683477	FMDGXCSMDZMDHZ-UHFFFAOYSA-N	149.149	1.663	50	50	ADGA	
O=C(Cl)[C@@H](Cl)CCl	4521384	JQELECXPPAOSTM-REOHCLBHSA-N	161.415	1.598	50	50	ADGA	in-vitro
Cc1c(C(=O)Cl)cnn1C	4384452	GTXIUQFVBGZSJJ-UHFFFAOYSA-N	158.588	1.108	50	50	ADGA	in-vitro
CCOC(=O)O[C@@H](C)Cl	4521312	YVRGKFXJZCTTRB-BYPYZUCNSA-N	152.577	1.744	50	50	ADGA	in-vitro
ClCCCN1CCCC1	15021424	SPRTXTPFQKHSBG-UHFFFAOYSA-N	147.649	1.711	50	50	ADGA	in-vitro
O=C(O)CCCCCCl	2038001	XWWKSLXUVZVGSP-UHFFFAOYSA-N	150.605	1.870	50	50	ADGA	in-vitro
N#CSCc1ccc([N+](=O)[O-])o1	3139078	PROZIAZOBMCIQZ-UHFFFAOYSA-N	184.176	1.902	50	50	ADGA	
COC(=O)SCl	95719245	TXJXPZVVSLAQOQ-UHFFFAOYSA-N	126.564	1.640	50	50	ADGA	in-vitro
CN1CCC[C@@H]1CCl	3643673	ZXEQVHDPCGPJSJ-ZCFIWIBFSA-N	133.622	1.319	50	50	ADGA	in-vitro
CN1CCCC[C@@H]1CCl	5966399	FGMRHGUEOYXVMX-SSDOTTSWSA-N	147.649	1.710	50	50	ADGA	in-vitro
C[C@]12CC=CC[C@@]1(C)C(=O)OC2=O	101138095	DAOMSNDIQMNLKH-AOOOYVTPSA-N	180.203	1.432	50	50	ADGA	
CC(C)(O[Si](C)(C)C)C(N)=O	169987223	BFWNSWBWXXLDIW-UHFFFAOYSA-N	175.304	1.102	50	50	ADGA	in-vitro
FC(F)I	95682072	YSLFMGDEEXOKHF-UHFFFAOYSA-N	177.919	1.644	50	50	ADGA	in-vitro
C[C@@H]1CCC=C2C(=O)OC(=O)[C@H]21	114784761	NKSHSSKEXJLVHV-VDTYLAMSSA-N	166.176	1.042	50	50	ADGA	
COc1ccnc(CCl)c1	19090611	UODFFWGYSJVFCZ-UHFFFAOYSA-N	157.600	1.829	50	50	ADGA	in-vitro
CC(=O)N[C@@H]1C[C@H](Cl)CC[C@H]1C	254844759	FTYFBHONYSQGBD-FTLITQJKSA-N	189.686	1.919	50	50	ADGA	
CCOC(=O)[C@@H](C)Cl	2034883	JEAVBVKAYUCPAQ-SCSAIBSYSA-N	136.578	1.177	50	50	ADGA	
CC(C)=NNC(=O)C(C)C	4579017	FJTMUSGJNXILGI-UHFFFAOYSA-N	142.202	1.154	50	50	ADGA	
BrCC[C@H]1CCOC1	49584883	QUNGVZNMYWXZDW-LURJTMIESA-N	179.057	1.808	50	50	ADGA	in-vitro
N#Cc1ccnc(CCl)c1	49578146	DENUXIGZQGZLCB-UHFFFAOYSA-N	152.584	1.692	50	50	ADGA	in-vitro
CC1=C[C@@H]2C(=O)OC(=O)[C@@H]2CC1	100005258	MWSKJDNQKGCKPA-RQJHMYQMSA-N	166.176	1.042	50	50	ADGA	in-vitro
O=C(C(Cl)Cl)C(F)(F)F	2525257	LPKWVIATMJLTEK-UHFFFAOYSA-N	180.940	1.922	50	50	ADGA	in-vitro
CCCc1cc(C(=O)NN)cs1	2559446	BMMHKZYRYCKHCA-UHFFFAOYSA-N	184.264	1.304	50	50	ADGA	in-vitro
CN1CCCC[C@H]1CBr	14988342	HCUCPVSXWXKPQD-ZETCQYMHSA-N	192.100	1.866	50	50	ADGA	in-vitro
O=C(O)[C@@H](Cl)Cc1ccccc1	1594385	LIDRHDRWTSPELB-QMMMGPOBSA-N	184.622	1.921	50	50	ADGA	in-vitro
C/C=C/CCl	2034592	YTKRILODNOEEPX-NSCUHMNNSA-N	90.553	1.801	50	50	ADGA	
C[C@@H](Cl)C(=O)NC1CCCC1	3319135	YVDWCPUGVCYCNP-ZCFIWIBFSA-N	175.659	1.673	50	50	ADGA	in-vitro
COc1ccc([C@@H](O)C#N)cc1	85546924	WLDAAMXETLHTER-VIFPVBQESA-N	163.176	1.252	50	50	ADGA	in-vitro
COc1cc(CCl)ccn1	40886173	SDOUAZHZDPGZHP-UHFFFAOYSA-N	157.600	1.829	50	50	ADGA	in-vitro
O=C1C=CC[C@@H](CCl)O1	25695790	NVMBKTXDBXNDQK-YFKPBYRVSA-N	146.573	1.097	50	50	ADGA	
CO[Si](C)(CCCS)OC	169747140	IKYAJDOSWUATPI-UHFFFAOYSA-N	180.345	1.671	50	50	ADGA	in-vitro
N#CC1=CNCC[C@H]1C(F)(F)F	31829371	ITPHFEKXAAEMQS-ZCFIWIBFSA-N	176.141	1.566	50	50	ADGA	in-vitro
CC(C)N1C[C@@H](C(=O)Cl)CC1=O	33432815	GGNDOYMLHSSLSR-LURJTMIESA-N	189.642	1.009	50	50	ADGA	
CC(C)CS(=O)(=O)[C@@H](C)Cl	45069230	MEMYRGCWEZTGOE-LURJTMIESA-N	184.688	1.642	50	50	ADGA	
BrCCC1OCCCO1	155380	WMDHQEHPOVOEOG-UHFFFAOYSA-N	195.056	1.534	50	50	ADGA	
CC[C@H]1CC=C(B(O)O)CC1	169745642	NCXGOXGWYXCMKH-ZETCQYMHSA-N	154.018	1.135	50	50	ADGA	in-vitro
O=C(CCl)NCc1ccccc1	28344	SRAXAXHQMCQHSH-UHFFFAOYSA-N	183.638	1.542	50	50	ADGA	in-vitro
N#C/C(=C\c1ccccc1F)C(=O)O	1625446	DESWKKYKBFHUTI-VMPITWQZSA-N	191.161	1.817	50	50	ADGA	
CO[Si](C)(C)CCl	169877078	ZCSLOBFDVTWIBL-UHFFFAOYSA-N	138.670	1.616	50	50	ADGA	
O=C=Nc1cncc(N2CCC2)c1	536950807	LQTFCROCRRQASG-UHFFFAOYSA-N	175.191	1.259	50	50	ADGA	
CN1CCC[C@H]1CBr	66323477	RALAMZZQDJIIJX-LURJTMIESA-N	178.073	1.476	50	50	ADGA	
O[C@H](CBr)C1CC1	91241703	YOMSZYTYIYJBSC-RXMQYKEDSA-N	165.030	1.152	50	50	ADGA	
CCOC(=O)C(C#N)=C1CCCC1	164873	QBQXZJJXLYXGGR-UHFFFAOYSA-N	179.219	1.944	50	50	ADGA	in-vitro
COC(=O)C(C#N)=C1CCCC1	394332	OWUBLGHIVNFJET-UHFFFAOYSA-N	165.192	1.554	50	50	ADGA	
C/C=C(\C)C=O	1577193	ACWQBUSCFPJUPN-HWKANZROSA-N	84.118	1.152	50	50	ADGA	biogenic,in-vitro
C[C@@H](Cl)C(=O)NC(C)(C)C	8324086	CLONYWVXLVFSMM-RXMQYKEDSA-N	163.648	1.528	50	50	ADGA	in-vitro
O=CNNc1nc2ccccc2s1	34089041	UNKANJMIEJDMDW-UHFFFAOYSA-N	193.231	1.369	50	50	ADGA	
Cc1ccc([N+](=O)[O-])cc1N=C=O	1606006	PQFOUIMVTGBFRN-UHFFFAOYSA-N	178.147	1.871	50	50	ADGA	
COCCn1cncc1CCl	19090601	QGQNYLVWOFTRND-UHFFFAOYSA-N	174.631	1.268	50	50	ADGA	in-vitro
N#CC1=C(N)CCCC1	5120854	PFIVIEDNXASHEY-UHFFFAOYSA-N	122.171	1.297	50	50	ADGA	in-vitro
[C-]#[N+]CC(=O)OC(C)(C)C	95698060	IQSYKHVFMYGJER-UHFFFAOYSA-N	141.170	1.247	50	50	ADGA	in-vitro
C[C@@H]1CCC=C2C(=O)OC(=O)[C@@H]21	114784758	NKSHSSKEXJLVHV-IYSWYEEDSA-N	166.176	1.042	50	50	ADGA	
N#C[C@@H](F)Cl	39242269	UJXQQYGDYCLXGP-UWTATZPHSA-N	93.488	1.044	50	50	ADGA	
CC(C)(C)COC(=O)C(=O)Cl	65337060	GRQMQMYLDVISCB-UHFFFAOYSA-N	178.615	1.341	50	50	ADGA	in-vitro
CCOC(=O)C(C)(C)CCl	1729232	NEVHNBRNUWSFSB-UHFFFAOYSA-N	164.632	1.815	50	50	ADGA	in-vitro
CC[C@H](C)N=C=O	4979173	DUUSMHZSZWMNCB-YFKPBYRVSA-N	99.133	1.121	50	50	ADGA	in-vitro
Br[C@@H]1CCCNC1	5849340	KXKQNQADWLIDLS-RXMQYKEDSA-N	164.046	1.133	50	50	ADGA	
C[C@@]12CCCC[C@@H]1C(=O)OC2=O	64633504	VYKXQOYUCMREIS-HZGVNTEJSA-N	168.192	1.266	50	50	ADGA	in-vitro
C[C@H](Cl)C(Cl)(Cl)C(O)O	2041288	QVYLNOUOIXTUGA-REOHCLBHSA-N	193.457	1.098	50	50	ADGA	
NNC(=O)c1ccc(Cl)s1	2574319	WVOBELBQWDRLMM-UHFFFAOYSA-N	176.628	1.005	50	50	ADGA	in-vitro
COc1ccc2c(c1)C(=O)OC2=O	51951621	INEIVXABODMRMQ-UHFFFAOYSA-N	178.143	1.006	50	50	ADGA	in-vitro
N#CC(Cl)Cl	4283780	STZZWJCGRKXEFF-UHFFFAOYSA-N	109.943	1.314	50	50	ADGA	in-vitro
C=C(CC(=O)Cl)C(=O)Cl	86050584	CGCRIQNPIBHVCQ-UHFFFAOYSA-N	166.991	1.464	50	50	ADGA	
COc1ccc(C)cc1N=C=O	2560442	IDOHLSFNBKNRRJ-UHFFFAOYSA-N	163.176	1.971	50	50	ADGA	in-vitro
COC(=O)c1cccc(CCl)n1	35569300	GJPCYWXDNLDHAT-UHFFFAOYSA-N	185.610	1.607	50	50	ADGA	in-vitro
NN(C(=O)OCC(F)(F)F)C1CC1	757131106	CJQGKIHVHQIUJQ-UHFFFAOYSA-N	198.144	1.023	50	50	ADGA	
CC(C)(Br)C(=O)Cl	37594014	VUNWOWKGBXOBGY-UHFFFAOYSA-N	185.448	1.925	50	50	ADGA	in-vitro
C[C@@](Cl)(C=O)CCl	2023937	HWRRRIKZPDRSFG-BYPYZUCNSA-N	140.997	1.422	50	50	ADGA	
NN(C(=O)C1CCC1)c1ccccn1	757128458	QFKLRYYNCKXHEN-UHFFFAOYSA-N	191.234	1.088	50	50	ADGA	
O=C(CCl)Nc1nccs1	123164	LSDJRBFOXKCGFY-UHFFFAOYSA-N	176.628	1.320	50	50	ADGA	in-vitro
O=C(Cl)CSc1ccncc1	5163011	IVRIXACFKSSWNB-UHFFFAOYSA-N	187.651	1.939	50	50	ADGA	in-vitro
C[C@@H](Cl)C(=O)Nc1nncs1	19093116	DABZOVVOBDHPTI-GSVOUGTGSA-N	191.643	1.104	50	50	ADGA	in-vitro
Cc1cc(Cl)ccc1C(=O)NN	2580663	KJXUWMCNRKHLCR-UHFFFAOYSA-N	184.626	1.252	50	50	ADGA	in-vitro
CCCC(=O)N(N)c1ccc(F)cc1	757126420	DZNLGIXERUFEHR-UHFFFAOYSA-N	196.225	1.833	50	50	ADGA	
CC(C)N(N)C(=O)OC1CCCC1	757132926	YTCSMPJSKIICGK-UHFFFAOYSA-N	186.255	1.650	50	50	ADGA	
CCOC(=O)/C(C#N)=C/c1ccco1	47509	MWOUIHHHTGARFQ-SOFGYWHQSA-N	191.186	1.750	50	50	ADGA	in-vitro
C[S@](=O)CCCCN=C=S	2557133	SUVMJBTUFCVSAD-SNVBAGLBSA-N	177.294	1.248	50	50	ADGA	endogenous,investigational
CC[C@H](C)C(=O)Cl	4284445	XRPVXVRWIDOORM-BYPYZUCNSA-N	120.579	1.798	50	50	ADGA	in-vitro
Cc1nn(C)c(C)c1C(=O)Cl	6254004	UFNVZQRBSDFSPY-UHFFFAOYSA-N	172.615	1.416	50	50	ADGA	in-vitro
ClCc1nc(-c2ncccn2)no1	36814625	XCTINNFYFNYYSO-UHFFFAOYSA-N	196.597	1.265	50	50	ADGA	in-vitro
N#C/C(=C/c1cccc(O)c1)C(=O)O	155098	HPLNTJVXWMJLNJ-YWEYNIOJSA-N	189.170	1.384	50	50	ADGA	
CC[C@@H](C)N=C=S	167189	TUFJIDJGIQOYFY-RXMQYKEDSA-N	115.201	1.888	50	50	ADGA	biogenic,in-vitro
CC[C@H](C)[C@@H](C)N=C=O	62822238	DGCUXHYASUCMCG-NKWVEPMBSA-N	127.187	1.757	50	50	ADGA	
CC(=O)N[C@@H]1C[C@@H](Cl)CC[C@@H]1C	216261430	FTYFBHONYSQGBD-CNUIFLNQSA-N	189.686	1.919	50	50	ADGA	
CCCN(N)C(=O)C(C)(C)C	757131416	KMSAPWVNAORFGJ-UHFFFAOYSA-N	158.245	1.145	50	50	ADGA	
O=C(CCl)C1CC2(CC2)C1	1857780452	HQTKNUWSJMVDSC-UHFFFAOYSA-N	158.628	1.985	50	50	ADGA	
O=C=Nc1ccncc1	12957599	IGGZHDMWZNFDBQ-UHFFFAOYSA-N	120.111	1.049	50	50	ADGA	
OB(O)c1ccccc1-c1ccccc1	169743400	HYCYKHYFIWHGEX-UHFFFAOYSA-N	198.030	1.033	50	50	ADGA	in-vitro
CCOC(=O)/C(C#N)=C\c1ccco1	4776155	MWOUIHHHTGARFQ-VURMDHGXSA-N	191.186	1.750	50	50	ADGA	
FC(F)(F)c1nnc(CCl)o1	8731344	GPXSXZGMVOSWMN-UHFFFAOYSA-N	186.520	1.827	50	50	ADGA	in-vitro
Cc1ccc([N+](=O)[O-])c(N=C=O)c1	8302051	XRYLXAIOORHIOB-UHFFFAOYSA-N	178.147	1.871	50	50	ADGA	
ClP1OCCO1	33185464	OLSFRDLMFAOSIA-UHFFFAOYSA-N	126.479	1.499	50	50	ADGA	in-vitro
C[C@@H](CO)CBr	2597089	KIBOHRIGZMLNNS-SCSAIBSYSA-N	153.019	1.010	50	50	ADGA	in-vitro
CC(C)NNC(=O)OC(C)(C)C	34408268	PUAKAEDMCXRDPR-UHFFFAOYSA-N	174.244	1.424	50	50	ADGA	in-vitro
[C-]#[N+]Cc1cccnc1	95686694	XBHGGXFINRSUAO-UHFFFAOYSA-N	118.139	1.501	50	50	ADGA	in-vitro
CC[C@H](C)[S@@](=O)Cl	196370339	JQHJVROIRBFWTA-MHTLYPKNSA-N	140.635	1.687	50	50	ADGA	
ClCc1cncs1	3631346	UZAOOCPKYMGRHG-UHFFFAOYSA-N	133.603	1.882	50	50	ADGA	in-vitro
O=C(CCl)C[C@H]1CCOC1	307642042	JGXFHNULQLQNDA-ZCFIWIBFSA-N	162.616	1.221	50	50	ADGA	
Cc1cc(CCl)ncn1	39401101	OZENUHPFDNKJML-UHFFFAOYSA-N	142.589	1.524	50	50	ADGA	
CCN1CC[C@@H](CBr)C1	67425282	NHQOTAGIRMJBCR-ZETCQYMHSA-N	192.100	1.723	50	50	ADGA	in-vitro
COC(=O)c1cccnc1CCl	83428797	AMIVNKVBDFJAFD-UHFFFAOYSA-N	185.610	1.607	50	50	ADGA	in-vitro
COC(=O)c1ccc(CCl)o1	59017	PWXMEBZOKUPCST-UHFFFAOYSA-N	174.583	1.805	50	50	ADGA	in-vitro
CCOC(=O)/C=C/CBr	1708358	FHGRPBSDPBRTLS-ONEGZZNKSA-N	193.040	1.501	50	50	ADGA	in-vitro
Cc1cccc2c1C(=O)OC2=O	68568638	TWWAWPHAOPTQEU-UHFFFAOYSA-N	162.144	1.306	50	50	ADGA	
C[C@H](N=C=S)C(=O)OC(C)(C)C	757186943	GNNHCAGBCATSRV-LURJTMIESA-N	187.264	1.819	50	50	ADGA	
CCSC#N	1648252	WFCLYEAZTHWNEH-UHFFFAOYSA-N	87.147	1.221	50	50	ADGA	
CCCCN(N)C(=O)C1CCC1	757125726	ARHJZDAURSKRIG-UHFFFAOYSA-N	170.256	1.289	50	50	ADGA	
O=C(Cl)N=S1(=O)CCCC1	1535639434	BSXLBDWQZOVTDL-UHFFFAOYSA-N	181.644	1.607	50	50	ADGA	
O=C1CC2(CCCCC2)CC(=O)O1	8411625	XNDSIASQMRYFSW-UHFFFAOYSA-N	182.219	1.801	50	50	ADGA	in-vitro
C[C@](Cl)(C=O)CCl	2023935	HWRRRIKZPDRSFG-SCSAIBSYSA-N	140.997	1.422	50	50	ADGA	
O=C1NCc2cc([N+](=O)[O-])ccc2O1	247405654	OKSLWPVRBNFAKM-UHFFFAOYSA-N	194.146	1.197	50	50	ADGA	
O=Cc1conc1CCCl	2325904017	DSDATFRBNVUDAC-UHFFFAOYSA-N	159.572	1.268	50	50	ADGA	
BrCC[C@H]1COCCO1	168471690	HGRCYYVHIILPMN-LURJTMIESA-N	195.056	1.187	50	50	ADGA	
N#CC(C(N)=O)=C1CCCCC1	289331	HPLVMKGWFQBJOV-UHFFFAOYSA-N	164.208	1.256	50	50	ADGA	
C=CCN(CC=C)C(=O)CCl	2036778	MDBGGTQNNUOQRC-UHFFFAOYSA-N	173.643	1.426	50	50	ADGA	in-vitro
CC(=O)NC1=C(C#N)CCCC1	5437778	NJAAKBJNTCGTOC-UHFFFAOYSA-N	164.208	1.474	50	50	ADGA	in-vitro
Nc1ccc2c(c1)NC(=O)[C@H](Cl)C2	91695952	QHYWQQWRLJBHEM-SSDOTTSWSA-N	196.637	1.371	50	50	ADGA	
C=C(C)C(=O)N(N)CCCC	114014768	NDVVLMKQVHHMBS-UHFFFAOYSA-N	156.229	1.065	50	50	ADGA	
N#CC(=Cc1ccccc1)C(=O)O	1857777520	CDUQMGQIHYISOP-UHFFFAOYSA-N	173.171	1.678	50	50	ADGA	
COCOC(CCl)CCl	2504563	GEGJQMIXBNYSQG-UHFFFAOYSA-N	173.039	1.453	50	50	ADGA	in-vitro
BrC1CC2(C1)OCCO2	95742750	ROJASEXNUCZUED-UHFFFAOYSA-N	193.040	1.287	50	50	ADGA	in-vitro
CC(=O)Oc1ccc([N+](=O)[O-])cc1	1641045	QAUUDNIGJSLPSX-UHFFFAOYSA-N	181.147	1.520	50	50	ADGA	in-vitro
ClCCN1CCCC1	1656254	RMGFLMXDCGQKPS-UHFFFAOYSA-N	133.622	1.321	50	50	ADGA	in-vitro
CSCCBr	32223679	HPEUGDZNJLIBFP-UHFFFAOYSA-N	155.060	1.744	50	50	ADGA	in-vitro
N[C@H](CO)[C@@H](Cl)c1ccccc1	96027553	VIELGOHYTBSWDF-BDAKNGLRSA-N	185.654	1.286	50	50	ADGA	
N#C/C(=C/[C@@H]1CCSC1)C(=O)O	224484856	AVPXUTKLDYJUCO-PJGJZCPTSA-N	183.232	1.274	50	50	ADGA	
CC1CCN(C[C@H](O)CCl)CC1	15782041	ANHZGSHIKKCQEL-SECBINFHSA-N	191.702	1.318	50	50	ADGA	
O=C1CCCN1CCCCl	19259873	LNLIBBYAXDZTNJ-UHFFFAOYSA-N	161.632	1.238	50	50	ADGA	in-vitro
Cc1nc(CCl)n(C)c1C	22861579	CTHDXQLJLWCCPD-UHFFFAOYSA-N	158.632	1.776	50	50	ADGA	
CC(=O)O[C@H]1[C@H]2CC[C@H]1[C@H](Cl)C2	254628740	FLVGIVYKWBKLOD-MAUMQABQSA-N	188.654	1.955	50	50	ADGA	
ClC[C@@H]1CCCCO1	2048359	PPYKTTGONDVGPX-LURJTMIESA-N	134.606	1.794	50	50	ADGA	
COC(=O)CCCN=C=S	4206436	RIAAMQLODIETQE-UHFFFAOYSA-N	159.210	1.042	50	50	ADGA	in-vitro
O=C=Nc1cc([N+](=O)[O-])cnc1Cl	958527870	FYKZWSUERJHRCK-UHFFFAOYSA-N	199.553	1.611	50	50	ADGA	
Cn1ccnc1CCCl	40539589	QLVDIIBRSXGLRI-UHFFFAOYSA-N	144.605	1.201	50	50	ADGA	in-vitro
C#C[C@H](C)O[Si](C)(C)C	169744029	RMKACVRKUKSWNQ-ZETCQYMHSA-N	142.274	1.860	50	50	ADGA	
C[Si](C)(C)O[C@@]1(C#N)CCOC1	203420198	SHNRYATTWBZSAH-MRVPVSSYSA-N	185.299	1.521	50	50	ADGA	
N#C/C(=C/c1ccccc1)C(N)=O	132705	SKGACPGKMWWAIG-TWGQIWQCSA-N	172.187	1.079	50	50	ADGA	
O=C(O)c1conc1CCl	1535540929	IYLNNSXLQJPOPP-UHFFFAOYSA-N	161.544	1.112	50	50	ADGA	
CCOC(=O)[C@H](Cl)CCl	1690297	RNZPQAZETZXKCQ-SCSAIBSYSA-N	171.023	1.396	50	50	ADGA	
O=C1[C@H]2CC[C@H](C2)[C@H]1Cl	16137728	PQRKEKMZLKKQOP-NGJCXOISSA-N	144.601	1.593	50	50	ADGA	
OB(O)CCCCCBr	169904268	RCBNHBWNONFWHR-UHFFFAOYSA-N	194.865	1.024	50	50	ADGA	in-vitro
COC(=O)/C(C#N)=C/c1ccc(C)o1	43644	VAMWMQFDCRZUBZ-VMPITWQZSA-N	191.186	1.668	50	50	ADGA	
CCN(CC)C(=O)CBr	1706702	LHNPENNQGSGOTO-UHFFFAOYSA-N	194.072	1.250	50	50	ADGA	
CCC(=O)N(N)c1ccccc1	165675043	JWFGERXJODLOFN-UHFFFAOYSA-N	164.208	1.303	50	50	ADGA	
Cc1noc(C)c1C(=O)Cl	2510209	MPYGFFPGJMGVSW-UHFFFAOYSA-N	159.572	1.670	50	50	ADGA	in-vitro
O=C1N=CC(C(F)(F)F)=C[C@@H]1Cl	40051573	VYXURPHQEVENDH-BYPYZUCNSA-N	197.543	1.694	50	50	ADGA	
O=C/C=C/c1ccc(O)cc1	1530240	CJXMVKYNVIGQBS-OWOJBTEDSA-N	148.161	1.604	50	50	ADGA	endogenous,in-man
CC(C)c1ccc(C(=O)NN)cc1	1596394	ZRVXDEFJKAAGGH-UHFFFAOYSA-N	178.235	1.414	50	50	ADGA	in-vitro
O=C(O)CCCCCl	2039893	YSXDKDWNIPOSMF-UHFFFAOYSA-N	136.578	1.480	50	50	ADGA	in-vitro
O=S1(=O)CCCC[C@@H]1Cl	4973106	XXJZFCXBFSHUPM-RXMQYKEDSA-N	168.645	1.150	50	50	ADGA	
O=C(Cl)[C@H](F)Cl	16159206	VZJVRCWSIVAASQ-SFOWXEAESA-N	130.933	1.286	50	50	ADGA	in-vitro
[C-]#[N+][C@@H](Cc1ccccc1)C(=O)OC	95713433	CEPQFHINGYLWCQ-JTQLQIEISA-N	189.214	1.690	50	50	ADGA	in-vitro
CC(C)N(N)C(=O)c1ccccc1	140461264	WCWZBEKOCXYUAP-UHFFFAOYSA-N	178.235	1.411	50	50	ADGA	
O=C(Cl)c1cc(C2CC2)on1	34928946	WBXZKRXYZLOYAU-UHFFFAOYSA-N	171.583	1.931	50	50	ADGA	
CC1=C(c2ccccc2)C(=O)OC1=O	100133539	FLXXGYZTCHZBPE-UHFFFAOYSA-N	188.182	1.544	50	50	ADGA	
CC(C)(C)OC(=O)NNC1CC1	117955594	FXXNNLJMXTWNNU-UHFFFAOYSA-N	172.228	1.178	50	50	ADGA	
CCC1=NO[C@H](CBr)C1	19088263	AVZKDSYPBXYOLW-LURJTMIESA-N	192.056	1.936	50	50	ADGA	in-vitro
CCCCS(=O)(=O)[C@@H](C)Cl	45069225	IDQBCPNGLUITQZ-LURJTMIESA-N	184.688	1.786	50	50	ADGA	
O=C(Cl)C(=O)OCc1ccccc1	116594629	YOZSRQSUXWJLEU-UHFFFAOYSA-N	198.605	1.495	50	50	ADGA	
CCCC(=O)Cl	2040974	DVECBJCOGJRVPX-UHFFFAOYSA-N	106.552	1.552	50	50	ADGA	
C/C=C/CBr	1577259	AVMHMVJVHYGDOO-NSCUHMNNSA-N	135.004	1.957	50	50	ADGA	in-vitro
O=CNN=Cc1ccc2c(c1)CCC2	16980063	IEJYNVJRKHLPGD-UHFFFAOYSA-N	188.230	1.255	50	50	ADGA	
CCCN(N)C(=O)OCC(C)C	146564942	QRDXOZNDZYYLLF-UHFFFAOYSA-N	174.244	1.365	50	50	ADGA	
CCN(CC)CCBr	1693391	WRYDGMWSKBGVHS-UHFFFAOYSA-N	180.089	1.723	50	50	ADGA	in-vitro
N#C/C(=C\c1cccnc1)C(N)=S	11525747	PNSDADFWVJVLIG-XBXARRHUSA-N	189.243	1.275	50	50	ADGA	
CCc1cc(CCl)on1	12398534	XIKYUFRCSIWOSF-UHFFFAOYSA-N	145.589	1.976	50	50	ADGA	in-vitro
C/C(C#N)=C(/N)c1ccccc1	19799700	YSYGWWPQIGAWSV-NTMALXAHSA-N	158.204	1.900	50	50	ADGA	
CNC(=O)c1cccc(CCl)c1	36929930	WYPCLKWDXUSOEN-UHFFFAOYSA-N	183.638	1.785	50	50	ADGA	
C/C(C=C(C#N)C#N)=C/C(=C=N)C#N	136403064	UVHCNNUKCLRWKG-WAPJZHGLSA-N	182.186	1.605	50	50	ADGA	
O=C=NC[C@@H]1CCC[C@@H](CN=C=O)C1	1850475	XSCLFFBWRKTMTE-NXEZZACHSA-N	194.234	1.464	50	50	ADGA	
ClC[C@H]1CCCCO1	4529454	PPYKTTGONDVGPX-ZCFIWIBFSA-N	134.606	1.794	50	50	ADGA	
C=C[Si](OCC)(OCC)OCC	169743050	FWDBOZPQNFPOLF-UHFFFAOYSA-N	190.315	1.760	50	50	ADGA	in-vitro
CO[Si](C)(CCCCl)OC	169794504	KNTKCYKJRSMRMZ-UHFFFAOYSA-N	182.723	1.980	50	50	ADGA	
O=C(CCl)[C@H]1CC12CCOCC2	575461442	JTKJIBLDFFOIAN-SSDOTTSWSA-N	188.654	1.611	50	50	ADGA	
ClCc1nc(-c2cccnc2)no1	2562215	RGRRKYQLLSVYGV-UHFFFAOYSA-N	195.609	1.870	50	50	ADGA	in-vitro
C=CCS[S@@](=O)CC=C	4097409	JDLKFOPOAOFWQN-VIFPVBQESA-N	162.279	1.755	50	50	ADGA	endogenous,investigational
Cc1cc(CCl)n(C)n1	4277269	SGEZKPNUNBVVLB-UHFFFAOYSA-N	144.605	1.467	50	50	ADGA	in-vitro
N#C/C(=C\c1ccncc1F)C(=O)O	4542576	BJQYMWVVTSYRPG-XVNBXDOJSA-N	192.149	1.212	50	50	ADGA	
BrCCCN1CCCC1	21986598	KLJFMOLCQITNEG-UHFFFAOYSA-N	192.100	1.867	50	50	ADGA	
N#C/C(=C/C(=O)O)c1cccs1	33337052	MDGHZQVAUAPUDQ-XQRVVYSFSA-N	179.200	1.740	50	50	ADGA	
O=C/C=C(/Cl)[C]1[CH][CH][CH][CH]1	100057071	KBGMTIOSDMWGGQ-UHFFFAOYSA-N	153.588	1.713	50	50	ADGA	
CCOC(=O)[C@H](C)Br	1866959	ARFLASKVLJTEJD-BYPYZUCNSA-N	181.029	1.333	50	50	ADGA	
CCCCC1CCC(C(=O)NN)CC1	2570215	GBKDCKUFKOVLBI-UHFFFAOYSA-N	198.310	1.973	50	50	ADGA	
Cc1ccc(/C=C(\C#N)C(N)=O)cc1	12366684	GKITYBHTVPXXMR-UXBLZVDNSA-N	186.214	1.387	50	50	ADGA	
O=C=Nc1cccc(F)c1	2242675	RIKWVZGZRYDACA-UHFFFAOYSA-N	137.113	1.793	50	50	ADGA	in-vitro
CC(C)(C)C(=O)CCl	4262385	ULSAJQMHTGKPIY-UHFFFAOYSA-N	134.606	1.840	50	50	ADGA	
C/C(C=O)=C\c1ccco1	5183820	ZNBXZUKDRRRQJK-FNORWQNLSA-N	136.150	1.882	50	50	ADGA	endogenous,in-man
CC[C@H](C)NNC(=O)c1ccncc1	6412304	DHZMQULBYYDRIB-QMMMGPOBSA-N	193.250	1.115	50	50	ADGA	
N#Cc1ccc(C(=O)Cl)cc1	2140882	USEDMAWWQDFMFY-UHFFFAOYSA-N	165.579	1.937	50	50	ADGA	in-vitro
COC(=O)[C@@H](C)CBr	2539382	FKWNAVCXZSQYTA-BYPYZUCNSA-N	181.029	1.190	50	50	ADGA	in-vitro