smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(Cl)c1cc(Cl)nc2c(Cl)cc(Cl)cc12	1718719	BQFNPTKSQVBLJM-UHFFFAOYSA-N	294.952	4.574	50	40	CJGB	
Cc1cccc(C(=O)[C@H](Cl)c2ccccc2)c1Cl	162903771	BNAQKMDIXCTBRA-CQSZACIVSA-N	279.166	4.811	50	40	CJGB	
Cc1ccccc1COc1ccc(C(=O)Cl)cc1Cl	217706772	BQFBGHBQVVRZEW-UHFFFAOYSA-N	295.165	4.606	50	40	CJGB	
Cc1ccc(-c2csc(C(C#N)=C3CCCC3)n2)cc1	107210	VFLQKCDHKJKXAW-UHFFFAOYSA-N	280.396	4.970	50	40	CJGB	
O=C(Cl)c1ccc2oc(-c3cccc(Cl)c3)nc2c1	217712989	IEGXHNWURPFWFV-UHFFFAOYSA-N	292.121	4.527	50	40	CJGB	
O=C(CCCCCl)c1ccc(Cl)cc1C(F)(F)F	575360576	GLHQXUUKHZBLOL-UHFFFAOYSA-N	299.119	4.951	50	40	CJGB	
N#CC(=C1CCCCC1)c1nc2ccccc2s1	3260062	OCGAAFNOAMBIJV-UHFFFAOYSA-N	254.358	4.538	50	40	CJGB	
N#C/C(=C/c1ccccc1)c1ccc(Br)cc1	3396021	FJTYFRKRQUTPNZ-UVTDQMKNSA-N	284.156	4.513	50	40	CJGB	
CCCCn1c([C@H](C)Cl)nc2cc(Cl)ccc21	36909366	YTRLIECGJXYBAB-VIFPVBQESA-N	271.191	4.790	50	40	CJGB	
Cl[C@H](c1ccccc1)c1ccc(Br)cc1	2159872	NOMHRYCAVGPGEC-CYBMUJFWSA-N	281.580	4.777	50	40	CJGB	
CC(C)(CCl)C(=O)c1ccc(-c2ccccc2)c(F)c1	575357326	GISKPSDNLFSMSM-UHFFFAOYSA-N	290.765	4.940	50	40	CJGB	
Cc1cc(C)c(C(=O)CCCCCBr)c(C)c1	575359164	VZJJEAOWBPOJBL-UHFFFAOYSA-N	297.236	4.750	50	40	CJGB	
Cc1oc(-c2cccc3ccccc23)nc1CCl	39320625	GBEYVJABXPZJLM-UHFFFAOYSA-N	257.720	4.542	50	40	CJGB	
Cl[C@@H]1c2ccccc2OC2(CCCCC2)[C@H]1Cl	482529	LJTSSPNMVKROAT-OLZOCXBDSA-N	271.187	4.669	50	40	CJGB	
CCCCCCCCCCC[C@H]1OC[C@@H](CCl)O1	1679869	XHHBTHUXEBEKNJ-CABCVRRESA-N	276.848	4.888	50	40	CJGB	
Cc1ccc(-c2csc(/C(C#N)=C\c3ccoc3)n2)cc1	5617936	KTFJIXUYEALPRP-NVNXTCNLSA-N	292.363	4.776	50	40	CJGB	
Cc1ccc(Cl)cc1NC(=O)c1ccc(CCl)cc1	37343127	GDHBHMHJAMAHJC-UHFFFAOYSA-N	294.181	4.640	50	40	CJGB	
CC(C)c1ccc(-c2ncc(CCl)s2)cc1	2654610	HGUIEYTXMGRBNL-UHFFFAOYSA-N	251.782	4.672	50	40	CJGB	
CCCOc1cccc(/C=C(\C#N)c2ccc(C)cc2)c1	408579640	IXNOFCUNDQQMMI-LDADJPATSA-N	277.367	4.848	50	40	CJGB	
O=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1CCl	536952311	BWOAQPLYXUYUHP-UHFFFAOYSA-N	292.376	4.852	50	40	CJGB	
BrCCCn1c2ccccc2c2ccccc21	34420050	KJSZNBRGRCCYHF-UHFFFAOYSA-N	288.188	4.580	50	40	CJGB	
N#C/C=C/c1ccc(OCc2cccc3ccccc23)cc1	33445171	OMVPESVDBZZDRC-SNAWJCMRSA-N	285.346	4.956	50	40	CJGB	
N#C/C(=C/c1cccc2ccccc12)c1nc2ccccc2[nH]1	5615364	HODUYMXCCXRFGY-VBKFSLOCSA-N	295.345	4.780	50	40	CJGB	
Fc1cc(F)c(S(F)(F)(F)(F)F)c(F)c1	100042539	PXWQUZXUFKFHSS-UHFFFAOYSA-N	258.133	4.761	50	40	CJGB	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C=C(C#N)CC[C@@]43C)[C@@H]1CCC2=O	253617123	IVLQRWRPYXOGKI-VOSWSFSHSA-N	297.442	4.658	50	40	CJGB	
CCCCCCCCCCCCOC(=O)NCCCl	104040924	VYIOJBISRKMHPQ-UHFFFAOYSA-N	291.863	4.872	50	40	CJGB	
CC(C)(C)[Si](C)(C)O[C@@H]1CCCc2ccoc21	195827971	NVGWFXXYLNOILA-GFCCVEGCSA-N	252.430	4.679	50	40	CJGB	
Cc1ccc(C(=O)[C@@H](Cl)c2ccccc2)c(Cl)c1	235887005	OFVOFNDTPSKPJA-AWEZNQCLSA-N	279.166	4.811	50	40	CJGB	
C[C@@](Cl)(C(=O)c1ccccc1)[C@H](Cl)c1ccccc1	1685454	FVHGLEFYXHITED-ZBFHGGJFSA-N	293.193	4.847	50	40	CJGB	
Cc1ccc(Oc2ccc(CBr)cc2)cc1	95215814	HKRYPMOZZMOYTQ-UHFFFAOYSA-N	277.161	4.682	50	40	CJGB	
N#C/C(=C\c1ccccc1Br)c1ccccc1	3311326	JPDZLWKPVAXEEK-GXDHUFHOSA-N	284.156	4.513	50	40	CJGB	
N#C/C(=C/c1cccc(O)c1)c1cccc2ccccc12	6496621	CUMNAGGEWDVABW-WJDWOHSUSA-N	271.319	4.610	50	40	CJGB	
CCCCc1ccc(C(=O)CCCCCl)cc1	575357867	YCMBOJNFSPZTHH-UHFFFAOYSA-N	252.785	4.621	50	40	CJGB	
O=C(CCCCCCCl)c1ccc(F)c(Cl)c1	43212726	GMSYJPXXSNAOCG-UHFFFAOYSA-N	277.166	4.851	50	40	CJGB	
COc1ccc(Cl)c2sc(C(=O)Cl)c(Cl)c12	72209072	QZICMYWKSKFODG-UHFFFAOYSA-N	295.574	4.596	50	40	CJGB	
CC(/C=C/C=C(C)/C=C/c1ccc(N(C)C)cc1)=C\C#N	245189436	IBFQCIKVNKUTRW-UHFFFAOYSA-N	278.399	4.738	50	40	CJGB	
C[C@H](Cl)CN(C[C@@H](C)Cl)c1ccc2ccccc2c1	1557967	OZUPARBDGKYACE-BETUJISGSA-N	296.241	4.901	50	40	CJGB	
O=C(CCCCCCCl)c1cccc(Cl)c1	43210700	GENYAAFSVKHFRS-UHFFFAOYSA-N	259.176	4.712	50	40	CJGB	
O=CC1=C(c2ccc(Cl)cc2)CC[C@@H](C2CC2)C1	675082487	XEJHZRSYRLJVGJ-CYBMUJFWSA-N	260.764	4.503	50	40	CJGB	
Cc1ccc2c(c1)[C@H](Cl)c1ccccc1CS2	347419	WEKWAWSGOFOARR-OAHLLOKOSA-N	260.789	4.929	50	40	CJGB	
Clc1ccc(S[C@@H](Cl)C(Cl)Cl)cc1	1648599	MEVLXPAEZJUVIR-MRVPVSSYSA-N	276.015	4.801	50	40	CJGB	
Cc1cc(C(=O)CCCCCCCl)ccc1F	43212719	XOKAZFAUZONDJP-UHFFFAOYSA-N	256.748	4.506	50	40	CJGB	
Oc1ccnc2ccc(S(F)(F)(F)(F)F)cc12	110749781	GANAECLZPVZCJW-UHFFFAOYSA-N	271.210	4.598	50	40	CJGB	
CC(C)N1c2ccc(C=C(C#N)C#N)cc2[C@H](C)CC1(C)C	260573659	ZIYKJUBEMWNAGB-CQSZACIVSA-N	293.414	4.618	50	40	CJGB	
O=C(CCCCl)c1ccc(C(F)(F)F)cc1Cl	575361407	AZSVHKCXECZWTQ-UHFFFAOYSA-N	285.092	4.561	50	40	CJGB	
C[C@]1(C(=O)Cl)CCC[C@@H](c2ccc(Cl)cc2)C1	196281322	VPWDNBQQMMHNSF-RISCZKNCSA-N	271.187	4.769	50	40	CJGB	
Fc1cccc(-c2nc3ccc(CCl)cc3s2)c1	73635186	WELIKJMRWVGZMD-UHFFFAOYSA-N	277.751	4.841	50	40	CJGB	
CC(C)(C)c1cccc(C(=O)CCCCBr)c1	575357797	RGMKCLNTIDLVEM-UHFFFAOYSA-N	297.236	4.732	50	40	CJGB	
CC(C)Oc1ccccc1C(=O)[C@H](Cl)c1ccccc1	575359262	ZQPOJSYGPFSIOR-MRXNPFEDSA-N	288.774	4.637	50	40	CJGB	
CC(C)[C@@H]1CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082122	DAIFXNIHUYVHAA-CYBMUJFWSA-N	262.780	4.749	50	40	CJGB	
Cl[C@H]1c2ccccc2OC2(CCCCC2)[C@H]1Cl	482531	LJTSSPNMVKROAT-STQMWFEESA-N	271.187	4.669	50	40	CJGB	
CC(C)C(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)cc2)o1	40139979	JMQUANJLGYVQDN-UKTHLTGXSA-N	299.757	4.732	50	40	CJGB	
Cc1cc(C)c(C(=O)[C@@H](Cl)c2ccccc2)cc1C	575359024	ORRYMNNLUZPVEB-INIZCTEOSA-N	272.775	4.775	50	40	CJGB	
CC(C)(C)c1cc(CCC(=O)Cl)cc(C(C)(C)C)c1O	21304738	ZXUKNOGFRSOORK-UHFFFAOYSA-N	296.838	4.685	50	40	CJGB	
COc1ccc(Cl)cc1/C=C(\C#N)c1ccc(F)cc1	1057397	QHUCEUFADJWDRL-MDWZMJQESA-N	287.721	4.552	50	40	CJGB	
ClCCCN1c2ccccc2CCc2ccccc21	1728462	BXMXGIZWHZIJPA-UHFFFAOYSA-N	271.791	4.552	50	40	CJGB	in-vitro
C[C@@H](Br)c1ccc2c(c1)Cc1ccccc1-2	57368614	QTRHISKNEZAILB-SNVBAGLBSA-N	273.173	4.714	50	40	CJGB	
C[Si](C)(C)O[C@](CCl)(c1ccccc1)C(F)(F)F	223064130	ZPXBDLQDVDETQS-LLVKDONJSA-N	296.792	4.535	50	40	CJGB	
CC(C)=CCCC1=CC[C@H]([C@@H]2OC[C@H](CCl)O2)[C@@H](C)C1	4023245	WRVXVBPMFJFWOP-QSPRXWTASA-N	298.854	4.686	50	40	CJGB	biogenic
Cc1cccc2c(C(=O)Cl)cc(-c3cccs3)nc12	6318431	KRVYIBBROLWGSG-UHFFFAOYSA-N	287.771	4.651	50	40	CJGB	
FC(F)(F)c1cccc([C@H](Cl)C(F)(F)F)c1	2044592	HUVYAZUJSCPDLU-ZETCQYMHSA-N	262.580	4.548	50	40	CJGB	
ClCc1csc(Cc2c(Cl)cccc2Cl)n1	2568756	MINSSOKWSNDWJC-UHFFFAOYSA-N	292.618	4.780	50	40	CJGB	
N#CC(=C1CCCC1)c1nc(-c2ccccc2)cs1	107207	YFZSYSXOFKILBF-UHFFFAOYSA-N	266.369	4.661	50	40	CJGB	
O=C(c1cccc(Cl)c1)[C@H](Cl)c1ccccc1	126970771	OAXSPBMSERYDBX-CYBMUJFWSA-N	265.139	4.503	50	40	CJGB	
Cc1cc2nc(/C(C#N)=C\c3sccc3C)[nH]c2cc1C	169968672	SEZQZUOAEBQPMQ-JYRVWZFOSA-N	293.395	4.614	50	40	CJGB	
N#C/C(=C\c1ccccc1)c1nc(-c2cccs2)cs1	4795870	UOFIYEYIZYJFFP-UKTHLTGXSA-N	294.404	4.936	50	40	CJGB	
C=CCOc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1	2846639	RRUJYPFTPQXGPH-FOWTUZBSSA-N	295.769	4.969	50	40	CJGB	
ClCc1ccccc1-c1nc2ccccc2s1	41127365	PLEJUBLYTMPZRB-UHFFFAOYSA-N	259.761	4.702	50	40	CJGB	
Cc1ccc(Oc2ccccc2CBr)cc1	95215809	WQLWWGJQHFPDHG-UHFFFAOYSA-N	277.161	4.682	50	40	CJGB	
O=C(c1ccccc1C(F)(F)F)[C@@H](Cl)c1ccccc1	211915506	JUQLHZOWQOUSNW-ZDUSSCGKSA-N	298.691	4.868	50	40	CJGB	
C[C@H]1CC2=C(C[C@H]1[C@@H]1OC[C@@H](CCl)O1)C(C)(C)CCC2	13477316	AZJNNJNKFBVVJR-ADSMDIBLSA-N	298.854	4.520	50	40	CJGB	
C[C@H](Br)c1ccc2c(c1)Cc1ccccc1-2	1704650	QTRHISKNEZAILB-JTQLQIEISA-N	273.173	4.714	50	40	CJGB	
N#C/C(=C/c1ccsc1)c1ccc2ccccc2c1	408548344	GQKWMFNCLGENPI-MFOYZWKCSA-N	261.349	4.965	50	40	CJGB	
Cc1[nH]c2ccccc2c1/C=C(/C#N)c1ccccc1F	33694788	DXRLGVMTRLYASG-RAXLEYEMSA-N	276.314	4.680	50	40	CJGB	
O=C(NN=C1CCC(C2CCCCC2)CC1)c1ccccc1	4722712	YYRPBUSBLFLNDA-UHFFFAOYSA-N	298.430	4.543	50	40	CJGB	
CCCCCCCCCCCCOC(=O)CSC#N	100311191	YAXOMIRMYVIJSX-UHFFFAOYSA-N	285.453	4.665	50	40	CJGB	
CCc1cccc2c(C(=O)[C@H](Cl)c3ccccc3)c[nH]c12	2649899	KRDWUIVMLNLUQW-MRXNPFEDSA-N	297.785	4.893	50	40	CJGB	
N#C/C(=C/c1ccc(Cl)s1)c1ccccc1F	34690076	GKRSESRKDSJZFQ-CLFYSBASSA-N	263.724	4.605	50	40	CJGB	
Cc1cc(C)c(C(=O)[C@H](Cl)c2ccccc2)cc1C	575359025	ORRYMNNLUZPVEB-MRXNPFEDSA-N	272.775	4.775	50	40	CJGB	
Cc1ccc(/C=C(\C#N)c2nc3ccccc3s2)s1	4498313	IBUAUDBTMZHIJM-DHZHZOJOSA-N	282.393	4.730	50	40	CJGB	
N#C/C(=C\c1ccc(F)cc1)c1nc(-c2ccco2)cs1	4791884	SOUPGOAUIWQEIZ-XYOKQWHBSA-N	296.326	4.606	50	40	CJGB	
Cc1ccc([C@H](Br)C2CCC2)c(C)c1	71096778	PGJPJWNLQZAMHQ-CYBMUJFWSA-N	253.183	4.540	50	40	CJGB	
CC(C)Oc1ccccc1C(=O)[C@@H](Cl)c1ccccc1	575359261	ZQPOJSYGPFSIOR-INIZCTEOSA-N	288.774	4.637	50	40	CJGB	
CC1(C)CCC(C)(C)c2cc(CBr)ccc21	2243866	YRSSLQXZDTXEBD-UHFFFAOYSA-N	281.237	4.931	50	40	CJGB	in-vitro
Fc1ccc2nc(-c3ccc(CCl)cc3)sc2c1	45923131	PBVCBRSCCVRJTL-UHFFFAOYSA-N	277.751	4.841	50	40	CJGB	
Cc1ccc(C(=O)C(C)(C)CCl)c2ccccc12	575358649	LMCXOAFTFCHYST-UHFFFAOYSA-N	260.764	4.596	50	40	CJGB	
N#C/C(=C/c1ccccc1)c1cccc2ccccc12	6495776	YQUIIGGYEQSEBK-LGMDPLHJSA-N	255.320	4.904	50	40	CJGB	
CCc1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1	5129926	AQWZNMVCYHIVIG-RVDMUPIBSA-N	290.391	4.923	50	40	CJGB	
N#C/C(=C/c1cccc(Cl)c1)c1cccc(F)c1	409389549	BYZWWDQSPJJEPP-QPEQYQDCSA-N	257.695	4.543	50	40	CJGB	
CCCCn1c([C@@H](C)Cl)nc2cc(Cl)ccc21	36909365	YTRLIECGJXYBAB-SECBINFHSA-N	271.191	4.790	50	40	CJGB	
O=P(Cl)(Cl)C12CC3CC(CC(C3)C1)C2	97983503	RRJOYTZQMZVFLO-UHFFFAOYSA-N	253.109	4.626	50	40	CJGB	
Cc1ccc(Cl)cc1C(=O)[C@@H](Cl)c1ccccc1	213234225	TWLWXKXUFIMSSS-AWEZNQCLSA-N	279.166	4.811	50	40	CJGB	
CCc1ccc(/C(C#N)=C/c2ccccc2Cl)cc1	71078	HAHCFHNOAWEYOB-LFIBNONCSA-N	267.759	4.967	50	40	CJGB	
N#C/C(=C/c1ccccc1Cc1ccccn1)c1ccccc1	16977548	IOWQUQXVQASMML-ZHZULCJRSA-N	296.373	4.737	50	40	CJGB	
Cc1ccc(Oc2ccccc2CBr)cc1C	95215810	OSJZDCQERYCAOF-UHFFFAOYSA-N	291.188	4.991	50	40	CJGB	
O=[N+]([O-])c1ccc(/N=N\c2ccc(N=C=S)cc2)cc1	100535832	HQLMTPHMWRDLGZ-NXVVXOECSA-N	284.300	4.745	50	40	CJGB	
O=C(CCCCCl)c1ccc(Cl)c(C(F)(F)F)c1	575361268	VXPOQMFPKUORKP-UHFFFAOYSA-N	299.119	4.951	50	40	CJGB	
N#CC(C#N)=C1C=C(c2ccccc2)Sc2ccccc21	237860	FYPYSCFVKQPXNL-UHFFFAOYSA-N	286.359	4.634	50	40	CJGB	
CCSS/C(=N\c1ccccc1)OCC(C)C	17061324	FNQYBSLWCJBKRN-YPKPFQOOSA-N	269.435	4.748	50	40	CJGB	
CC(C)c1ccccc1C(=O)CCCCCBr	575357665	VXBIEIYLKMKXKV-UHFFFAOYSA-N	297.236	4.948	50	40	CJGB	
CC[C@H](c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)F	1702578	ZBJFVVAEUOXPRI-MRXNPFEDSA-N	288.362	4.864	50	40	CJGB	
C[C@@H](Cl)CN1c2ccccc2Sc2ccccc21	8619416	QCJWEEHOHPZKMR-LLVKDONJSA-N	275.804	4.917	50	40	CJGB	
COc1ccc(-c2csc(C(C#N)=C3CCCC3)n2)cc1	783657	NXFPNSNGBYLXOZ-UHFFFAOYSA-N	296.395	4.670	50	40	CJGB	
N#C/C(=C\c1ccc(O)cc1)c1ccc(Cl)cc1Cl	216488941	MJKHFLWKISSWNX-YRNVUSSQSA-N	290.149	4.763	50	40	CJGB	
Cc1ccccc1O[C@H](CCCl)c1ccccc1	22054872	SQDWIPMYVBCJJX-MRXNPFEDSA-N	260.764	4.744	50	40	CJGB	in-vitro
C#CCn1cc(/C=C(\C#N)c2ccc(C)cc2)c2ccccc21	209487118	SJXMIWPKMQSACQ-QGOAFFKASA-N	296.373	4.647	50	40	CJGB	
Cc1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)o1	3321809	HMFJDDPGSNMRLU-FNORWQNLSA-N	278.355	4.691	50	40	CJGB	
CC[C@H](Cl)C(=O)c1ccc(Cl)c(C(F)(F)F)c1	575361073	PVEPBTKSKPQSRX-QMMMGPOBSA-N	285.092	4.559	50	40	CJGB	
C[C@](Cl)(C(=O)c1ccccc1)[C@H](Cl)c1ccccc1	1685453	FVHGLEFYXHITED-GDBMZVCRSA-N	293.193	4.847	50	40	CJGB	
Cc1csc(/C(C#N)=C/c2ccc(Cl)c(Cl)c2)n1	8079337	OKHIDZIODHDDCF-ONNFQVAWSA-N	295.194	4.823	50	40	CJGB	
CC(C)(C)c1ccc([P@@](=O)(Cl)C(C)(C)C)cc1	104128650	JHIPPMDEVDGPLE-KRWDZBQOSA-N	272.756	4.925	50	40	CJGB	
ClCc1cc(-c2ccccc2OCc2ccccc2)no1	22115080	UPQIJUPZPPSCEM-UHFFFAOYSA-N	299.757	4.659	50	40	CJGB	
ClC[C@@H](Cl)c1cccc([C@H](Cl)CCl)c1	68563771	GXRYOLLYJCEHFT-NXEZZACHSA-N	272.002	4.724	50	40	CJGB	
ClCc1ccc(Oc2ccc(Cl)cc2)cc1	20436827	WJDXYJCYTXSWOM-UHFFFAOYSA-N	253.128	4.871	50	40	CJGB	
O=C(CCCCCl)c1ccc(F)c2ccccc12	575357689	WKFVKLAXZKSACB-UHFFFAOYSA-N	264.727	4.571	50	40	CJGB	
Cc1c(Cl)cccc1NC(=O)c1ccc(CCl)cc1	37342982	RZEOBEDPEAPVQH-UHFFFAOYSA-N	294.181	4.640	50	40	CJGB	
CCCCCCCC[C@H](CCl)OCCCl	100924699	QZODSXJLOZAQTI-GFCCVEGCSA-N	255.229	4.600	50	40	CJGB	
ClCc1nc(-c2ccccc2)c2cc(Cl)ccc2n1	12788630	ZDDKVSXRWJDNMQ-UHFFFAOYSA-N	289.165	4.689	50	40	CJGB	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C=C(C#N)CC[C@@]43C)[C@H]1CCC2=O	4292955	IVLQRWRPYXOGKI-ADXOPFBHSA-N	297.442	4.658	50	40	CJGB	
COc1ccc(/C=C(/C#N)c2cccc3ccccc23)cc1	5064606	BWBWHTRMKFJQLC-LGMDPLHJSA-N	285.346	4.913	50	40	CJGB	
O=C(c1ccc(Cl)c(F)c1)[C@@H](Cl)c1ccccc1	236224609	QDSCTJWTGGFZLD-ZDUSSCGKSA-N	283.129	4.642	50	40	CJGB	
N#CC1=CN(Cc2ccccc2)C=C(/C=N/c2ccccc2)C1	3165742	RRVNILUTRRRENB-LPYMAVHISA-N	299.377	4.586	50	40	CJGB	
Fc1ccc(SSc2ccc(F)cc2)cc1	6092967	SLXZJIKDNHDPKL-UHFFFAOYSA-N	254.326	4.764	50	40	CJGB	
CCOc1ccc(/C=C(\C#N)c2ccccc2)cc1Cl	408778323	DMCRNXDKSMCNML-XNTDXEJSSA-N	283.758	4.803	50	40	CJGB	
CCCCCCCCC(=O)N/N=C/C=C/c1ccccc1	97965656	BSPNXIOBASPUFO-OJQFJWGTSA-N	286.419	4.552	50	40	CJGB	
CC[C@@H](Cl)C(=O)c1cc(C(F)(F)F)ccc1Cl	575360314	CKBNYJSPYHIYCC-MRVPVSSYSA-N	285.092	4.559	50	40	CJGB	
Cc1[nH]c2ccccc2c1/C=C(/C#N)c1ccccc1	409366821	YWQLFFDMCUWIRH-PTNGSMBKSA-N	258.324	4.541	50	40	CJGB	
CCCCCCCCCCCC/C=C\[C@H]1CC(=O)OC1=O	100014749	URVNZJUYUMEJFZ-FIPLFPIMSA-N	294.435	4.943	50	40	CJGB	
Cc1cc(C(=O)CCl)c(C)n1-c1ccc(C(C)C)cc1	2656368	UIEAVSMWTIFBQX-UHFFFAOYSA-N	289.806	4.639	50	40	CJGB	
O=P(Cl)(Cc1ccccc1)Cc1ccccc1	100271095	SMVXYBYTGKEHCS-UHFFFAOYSA-N	264.692	4.904	50	40	CJGB	
Cc1cc2c(cc1C)N(C(=O)[C@@H](C)Cl)C(C)(C)C[C@H]2C	536730	BIOZWIYFTRJTOV-CHWSQXEVSA-N	293.838	4.550	50	40	CJGB	
O=P(Cl)(Nc1ccccc1)Nc1ccccc1	95704162	SEJRCEHFBBPZIV-UHFFFAOYSA-N	266.668	4.558	50	40	CJGB	
ClCc1cccc(-c2nc3ccccc3s2)c1	20384915	IFOCFDOUTCGUKY-UHFFFAOYSA-N	259.761	4.702	50	40	CJGB	
FC(F)(F)c1ccccc1-c1nc(CCl)cs1	34441325	KYOMSFFTGBFYSY-UHFFFAOYSA-N	277.698	4.568	50	40	CJGB	
Cc1cccc2c1N(C(=O)CCCCl)C(C)(C)C[C@H]2C	223240386	CIKXOVICPYMUMA-CYBMUJFWSA-N	293.838	4.633	50	40	CJGB	
N#CC(CCCCl)(c1ccccc1)c1ccccc1	1564895	FVQDPIBHRIMTMX-UHFFFAOYSA-N	269.775	4.515	50	40	CJGB	
N#C/C(=C/c1ccccc1)c1cccc(Br)c1	1597818	UTMZDQWDIFQAAW-ZROIWOOFSA-N	284.156	4.513	50	40	CJGB	
N#C/C(=C/c1ccccc1)c1ccc2ccccc2c1	408549253	RKVOUXBRVIYZST-UNOMPAQXSA-N	255.320	4.904	50	40	CJGB	
CCn1cc(/C=C(\C#N)c2cccc(C#N)c2)c2ccccc21	34865283	NVIURGHEALWNDG-GZTJUZNOSA-N	297.361	4.597	50	40	CJGB	
CCCOc1ccccc1/C=C(\C#N)c1ccc(OC)cc1	408581492	IOFXLLTVRMCOCX-GHRIWEEISA-N	293.366	4.548	50	40	CJGB	
O=C(c1cc(F)cc(Cl)c1)[C@H](Cl)c1ccccc1	575357988	WYRXDSFJZZIIKU-CYBMUJFWSA-N	283.129	4.642	50	40	CJGB	
CC[C@@H](Cl)C(=O)c1ccc(C(F)(F)F)c(Cl)c1	575360415	GORMZEDBVIGCSP-MRVPVSSYSA-N	285.092	4.559	50	40	CJGB	
CC(C)(C=O)c1ccccc1O[Si](C)(C)C(C)(C)C	1857776043	IWHQZDYIRNVRNT-UHFFFAOYSA-N	278.468	4.547	50	40	CJGB	
COc1ccc(Cl)cc1/C=C(\C#N)c1cccc(F)c1	2874814	ZLDPCONWWXCZQG-NTUHNPAUSA-N	287.721	4.552	50	40	CJGB	
CSc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409394363	ZKVWRJOBNZJMEH-ZROIWOOFSA-N	269.344	4.612	50	40	CJGB	
Cc1c(Cl)cccc1C(=O)[C@@H](Cl)c1ccccc1	219713740	AIOZKODQGMQPCM-AWEZNQCLSA-N	279.166	4.811	50	40	CJGB	
CCCOc1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1	408578761	AQDKMAFCRZYHBD-QGOAFFKASA-N	277.367	4.848	50	40	CJGB	
CC(C)=CCCC1=CC[C@@H]([C@@H]2OC[C@H](CCl)O2)[C@@H](C)C1	4023247	WRVXVBPMFJFWOP-QMCVQRASSA-N	298.854	4.686	50	40	CJGB	
O=C(c1ccc(Cl)cc1F)[C@@H](Cl)c1ccccc1	127033385	LEVMJURTYPELJC-ZDUSSCGKSA-N	283.129	4.642	50	40	CJGB	
CC1(C)CCC(C)(C)c2c(CBr)cccc21	228981322	SXDBUQIDHOUTDJ-UHFFFAOYSA-N	281.237	4.931	50	40	CJGB	
Cc1c(Cl)cccc1C#CC(C)(C)O[Si](C)(C)C	575180638	SYMCKRIVSYMHHT-UHFFFAOYSA-N	280.871	4.630	50	40	CJGB	
CC(C)(C)C1=CC(=C/C=C/C=O)C=C(C(C)(C)C)O1	57478237	GSSATFQWVJQLDE-BQYQJAHWSA-N	260.377	4.558	50	40	CJGB	
N#C/C(=C\c1cccc2ccccc12)c1cccc(C#N)c1	408566318	FUHWAKPKYMWDSM-XDHOZWIPSA-N	280.330	4.776	50	40	CJGB	
C[C@H](Cl)C(=O)c1c2ccccc2cc2ccccc12	575357092	ZAWGFURHUZOSJQ-NSHDSACASA-N	268.743	4.803	50	40	CJGB	
C[C@](Cl)(C(=O)c1ccccc1)[C@@H](Cl)c1ccccc1	1685455	FVHGLEFYXHITED-GOEBONIOSA-N	293.193	4.847	50	40	CJGB	
Cc1ccc(S(F)(F)C[C@H](F)C(F)(F)F)cc1	100798662	AFURPXYWBKGUNW-VIFPVBQESA-N	276.245	4.828	50	40	CJGB	
Cc1nc2c(C)cccc2c2c1C[C@@H](C(Cl)Cl)S2	79797	LWXIOUAVEWTLTF-NSHDSACASA-N	298.238	4.672	50	40	CJGB	
CCCCCCCCCCC[C@H](Br)C(=O)O	2524722	OYAABNNKUCAHEE-LBPRGKRZSA-N	293.245	4.755	50	40	CJGB	
CCn1c(C)cc(/C=C(\C#N)c2ccc(Cl)cc2)c1C	4548471	UNDVSPDQGQCJIY-MHWRWJLKSA-N	284.790	4.842	50	40	CJGB	
CC(C)(C)[Si](C)(C)Oc1ccc(CCl)cc1	195987271	ZGDKXUIASJWQPP-UHFFFAOYSA-N	256.849	4.809	50	40	CJGB	
CSc1cccc(C(=O)[C@H](Cl)c2ccccc2)c1	575358793	RNYQSXUUHAFRFK-CQSZACIVSA-N	276.788	4.571	50	40	CJGB	
Nc1cc(Cl)cc(S(F)(F)(F)(F)F)c1	97950025	CSAOJHODWHXUNT-UHFFFAOYSA-N	253.623	4.580	50	40	CJGB	
CCCCCc1ccc(C(=O)[C@H](Cl)CC)cc1	575358514	BUNMHWHQXPWKBZ-CQSZACIVSA-N	252.785	4.619	50	40	CJGB	
C[C@@H](Cl)CN(C[C@@H](C)Cl)c1ccc2ccccc2c1	1557968	OZUPARBDGKYACE-CHWSQXEVSA-N	296.241	4.901	50	40	CJGB	
Cc1cc(C)c2c(c1)OC(c1ccccc1)=CC2=C(C#N)C#N	148623	IQXDATPOHPHUKD-UHFFFAOYSA-N	298.345	4.538	50	40	CJGB	
Clc1ncccc1SSc1cccnc1Cl	1573400	XTDQQHOMOGDPRZ-UHFFFAOYSA-N	289.212	4.583	50	40	CJGB	
N#C/C(=C\c1c(F)cccc1F)c1nc2ccccc2s1	5068754	RYUBRZNNUICWQY-CSKARUKUSA-N	298.317	4.639	50	40	CJGB	
O=C(Nc1cccc2ccccc12)c1ccc(CCl)cc1	37342931	ZETPQFSGUVTUPH-UHFFFAOYSA-N	295.769	4.831	50	40	CJGB	
CC[C@H](Cl)C(=O)c1ccc(-c2ccccc2)cc1	71423495	JCANSBZUDBIVBM-HNNXBMFYSA-N	258.748	4.554	50	40	CJGB	
Cc1c(Cl)cccc1C(=O)[C@H](Cl)c1ccccc1	219713824	AIOZKODQGMQPCM-CQSZACIVSA-N	279.166	4.811	50	40	CJGB	
N#C/C(=C/c1ccsc1)c1nc(-c2ccccc2)cs1	96814768	HUKSQIRQDAEOBH-ZSOIEALJSA-N	294.404	4.936	50	40	CJGB	
O=C(CCCCCl)c1ccc(C(F)(F)F)cc1Cl	575361549	QJJVPCNBPGICIW-UHFFFAOYSA-N	299.119	4.951	50	40	CJGB	
Cc1cc(C)c(CBr)c(OCC(C)(C)C)c1	96526275	IPBUENFLPGNTFJ-UHFFFAOYSA-N	285.225	4.623	50	40	CJGB	
N#C/C(=C/c1ccc(Cl)cc1)c1ccccc1F	35302127	MKFWUPAENVNJQJ-XFXZXTDPSA-N	257.695	4.543	50	40	CJGB	
O=P(Cl)(Cl)Oc1cccc2ccccc12	100039486	BLAOQYUKUBIXCF-UHFFFAOYSA-N	261.044	4.804	50	40	CJGB	
COc1cccc(/C=C(/C#N)c2cccc3ccccc23)c1	6449896	YJQCNEVMYVKNTJ-ATVHPVEESA-N	285.346	4.913	50	40	CJGB	
O=C(Cl)c1ccc(S(F)(F)(F)(F)F)cc1F	97949972	ZJOFYWIDVCEMTP-UHFFFAOYSA-N	284.608	4.862	50	40	CJGB	
C/C=C\C=N/NC(=O)CCCCCCCCCCC	104164056	JQSFAFLDXXTCNT-MTGPKORQSA-N	266.429	4.585	50	40	CJGB	
FS(F)(F)(F)(F)c1ccc2c(c1)NCCC2	110749844	RQMFZFMEVXASFT-UHFFFAOYSA-N	259.243	4.702	50	40	CJGB	
CC[C@H](Cl)C(=O)c1ccc(Oc2ccccc2)cc1	231245908	KKZNTKFVKGGAST-HNNXBMFYSA-N	274.747	4.679	50	40	CJGB	
Clc1ccc(OCCCCBr)c(Cl)c1	4291185	FCJOVHHJWFKJNP-UHFFFAOYSA-N	298.007	4.547	50	40	CJGB	
ClCc1cccc(-c2nc3cc(Cl)ccc3o2)c1	20384957	DPFMRQJITNUBMH-UHFFFAOYSA-N	278.138	4.887	50	40	CJGB	
C/C=C\C=N\NC(=O)CCCCCCCCCCC	104164061	JQSFAFLDXXTCNT-LPMQCFACSA-N	266.429	4.585	50	40	CJGB	
O=C(CCCCCCl)c1cccc(C(F)(F)F)c1	2392908	NKEGFNNOHFLXNJ-UHFFFAOYSA-N	278.701	4.687	50	40	CJGB	
CCOc1ccccc1/C=C(\C#N)c1cccc(Cl)c1	70687	GFIRXTPVEZAUPP-XNTDXEJSSA-N	283.758	4.803	50	40	CJGB	
Cc1csc(/C(C#N)=C\c2ccc(C(F)(F)F)cc2)n1	97996076	XEUOGWXMHDZLAX-WDZFZDKYSA-N	294.301	4.535	50	40	CJGB	
Clc1ccc(S[C@H](Cl)C(Cl)Cl)cc1	104073947	MEVLXPAEZJUVIR-QMMMGPOBSA-N	276.015	4.801	50	40	CJGB	
ClC[C@@H](Cl)CCCCC[C@@H](Cl)CCl	100369908	XYOZQZZVJXSSML-DTORHVGOSA-N	266.039	4.629	50	40	CJGB	
CN(C)c1ccc(/C=C/C=C(/C#N)c2ccccc2F)cc1	6570592	BDBOVDLLFDRHEJ-CLASBSCUSA-N	292.357	4.512	50	40	CJGB	
CCCC(CCC)CN1C(C)=CC(=C(C#N)C#N)C=C1C	32815379	DNFQWTMBZQJJQM-UHFFFAOYSA-N	283.419	4.670	50	40	CJGB	
CC(C)N1c2ccc(C=C(C#N)C#N)cc2[C@@H](C)CC1(C)C	223550842	ZIYKJUBEMWNAGB-AWEZNQCLSA-N	293.414	4.618	50	40	CJGB	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccoc3)n2)cc1	13014856	KTFJIXUYEALPRP-OVCLIPMQSA-N	292.363	4.776	50	40	CJGB	
Cc1ccc(NC(=O)c2ccc(CCl)cc2)cc1Cl	37342929	WFEPPZKPTUVYTK-UHFFFAOYSA-N	294.181	4.640	50	40	CJGB	
ClC(Cl)C(c1ccccc1)c1ccccc1	1691408	FVMUDWLRSAABPN-UHFFFAOYSA-N	251.156	4.622	50	40	CJGB	biogenic,in-vitro
O=C(c1ccc(Cl)s1)[C@@H](Cl)c1ccccc1	88112048	WWODGSOQBYTUNK-NSHDSACASA-N	271.168	4.564	50	40	CJGB	
Cc1ccc([C@H]2C=CC(C#N)=CN2Cc2ccccc2)cc1	5496267	WWTJLWBDEAYAEE-HXUWFJFHSA-N	286.378	4.516	50	40	CJGB	
N#C/C(=C/c1cccc2ccccc12)c1ccc(C#N)cc1	2879599	MLCACUHBLYPROO-UNOMPAQXSA-N	280.330	4.776	50	40	CJGB	
C[C@@H](Cl)C(=O)c1cc2ccccc2c2ccccc12	39022983	BUSRBHRAAYVPFE-LLVKDONJSA-N	268.743	4.803	50	40	CJGB	
N#C/C(=C\c1ccccc1)c1cccc(Br)c1	1597817	UTMZDQWDIFQAAW-NTEUORMPSA-N	284.156	4.513	50	40	CJGB	
C[C@@]1(/C=C/Cl)C[C@@](C)(Cl)[C@H](Cl)C[C@@H]1Cl	73351800	UIRLQTKDEMKKKG-UKVBZMNQSA-N	276.034	4.751	50	40	CJGB	
CCO[P@](=O)(Cl)Cc1c(C)cc(C)cc1C	110167412	JSKBDTMOIQHLMF-INIZCTEOSA-N	260.701	4.580	50	40	CJGB	
Cc1c(C)c(C)c(C(=O)CCCCCl)c(C)c1C	575358855	UYPQUOOBXCEPSF-UHFFFAOYSA-N	266.812	4.821	50	40	CJGB	
Cc1ccsc1/C=C(/C#N)c1cccc(Cl)c1	33417884	ACUSGWRQBYGLMG-WQLSENKSSA-N	259.761	4.774	50	40	CJGB	
Cc1ccc2c(c1)N(C(=O)CCCCl)C(C)(C)C[C@H]2C	223240100	HSVBGTXWBXLCHA-CYBMUJFWSA-N	293.838	4.633	50	40	CJGB	
Cc1ccc2c(C(=O)Cl)cc(-c3cccs3)nc2c1	685936897	DWWVOXILBNUOLA-UHFFFAOYSA-N	287.771	4.651	50	40	CJGB	
CC(C)(C)C(=O)/C(C#N)=C/c1ccc(-c2ccccc2)cc1	6646342	JSVLSYDZTWZCPY-QGOAFFKASA-N	289.378	4.876	50	40	CJGB	
CCc1ccc(/C(C#N)=C\C=C\c2ccccc2)cc1	17023368	RRVXLROTKAZPSF-CAMSTOTOSA-N	259.352	4.869	50	40	CJGB	
O=C(c1ccccc1C(F)(F)F)[C@H](Cl)c1ccccc1	211915567	JUQLHZOWQOUSNW-CYBMUJFWSA-N	298.691	4.868	50	40	CJGB	
N#C/C(=C/c1ccc(C(=O)O)cc1)c1ccc2ccccc2c1	34863684	QQENYBFLKGRFAF-ODLFYWEKSA-N	299.329	4.602	50	40	CJGB	
S=C=Nc1ccc(CSc2nc3ccccc3[nH]2)cc1	12967523	ZGFHXGBJUNFXHN-UHFFFAOYSA-N	297.408	4.590	50	40	CJGB	
O=C(CCCCCCl)c1ccc(OC(F)(F)F)cc1	43212746	CAXGQIDURIQBPW-UHFFFAOYSA-N	294.700	4.567	50	40	CJGB	
CCOc1ccc(S(F)(F)(F)(F)F)cc1[N+](=O)[O-]	103631398	PHWDAPAYRQPTBS-UHFFFAOYSA-N	293.213	4.651	50	40	CJGB	
CCN1c2cc(C)c(C=C(C#N)C#N)cc2[C@@H](C)CC1(C)C	113790701	JDPJSGQVHUDRMG-AWEZNQCLSA-N	293.414	4.538	50	40	CJGB	
C[Si](C)(C)O[C@@]1(C#N)CCCCC1=C1CCCCC1	255187283	CMFSPNJTIBGOGL-MRXNPFEDSA-N	277.484	4.935	50	40	CJGB	
FC1(F)C=C(SSc2ccccc2)C=CC1	87492894	IKPJDWPPBCMCFP-UHFFFAOYSA-N	256.342	4.906	50	40	CJGB	
CC1=CC(C)(C)N(C(C)C)c2ccc(C=C(C#N)C#N)cc21	223482510	DKJYXZVJVZEWFY-UHFFFAOYSA-N	291.398	4.527	50	40	CJGB	
CCCc1ccc([C@@H](Br)C2CCC2)cc1	71098976	VXYJCTRGJLKQIC-AWEZNQCLSA-N	267.210	4.875	50	40	CJGB	
N#C/C(=C\c1ccccc1)Sc1nc2ccccc2s1	107759244	PSPGCJCCKHFVFT-JLHYYAGUSA-N	294.404	4.953	50	40	CJGB	
Cc1ccc(/C=C(/C#N)c2cccc3ccccc23)o1	6478379	FELVIFIMDLVXHS-PTNGSMBKSA-N	259.308	4.805	50	40	CJGB	
O=C(c1ccccc1Cl)[C@@H](Cl)c1ccccc1	126961010	CYXYPLCUPGQOIM-ZDUSSCGKSA-N	265.139	4.503	50	40	CJGB	
N#C/C=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1	33534824	ICOVYBJFHOCHDX-DUXPYHPUSA-N	287.721	4.595	50	40	CJGB	
CCN(CCCl)[C@H](Cc1ccccc1)c1ccccc1	6384880	JUVZKOARTOMCFN-GOSISDBHSA-N	287.834	4.531	50	40	CJGB	
CC(C)(CCl)C(=O)c1ccc(C(F)(F)F)cc1Cl	575361498	LFOGUPHSTWBKCS-UHFFFAOYSA-N	299.119	4.807	50	40	CJGB	
CCCCCCCCOc1ccc(C(=O)Cl)cc1	2569856	YXBOJGHBKKAPOG-UHFFFAOYSA-N	268.784	4.805	50	40	CJGB	
Cc1ccc(/C=C/C=C(/C#N)c2nc(C3CC3)cs2)o1	14671764	HXAFPKJHCRXRDG-QKQYVKRVSA-N	282.368	4.542	50	40	CJGB	
CC(C)(C)c1ccc(C(=O)CCCCBr)cc1	575357704	MUBSCZPBCNQVGR-UHFFFAOYSA-N	297.236	4.732	50	40	CJGB	
CCCCCCCCC[C@@H](C)COC(=O)CCl	101490901	SSPBKAFZVINCHJ-CYBMUJFWSA-N	262.821	4.545	50	40	CJGB	
Cc1cc(N2CCCC2)ccc1/C=C(/C#N)c1ccccc1	15013548	JCNCWOIYVUOKRG-RGEXLXHISA-N	288.394	4.659	50	40	CJGB	
C=C(C)C[PH](CC(=C)C)(c1ccccc1)c1ccccc1	104383022	SQYUSFMFPUVEEU-UHFFFAOYSA-N	296.394	4.540	50	40	CJGB	
N#C/C(=C/c1ccc(Cl)cc1Cl)c1cccc(C#N)c1	408567013	KABLZYROQKZXLT-AUWJEWJLSA-N	299.160	4.929	50	40	CJGB	
C[C@H](Cl)CN1c2ccccc2Sc2ccccc21	1637933	QCJWEEHOHPZKMR-NSHDSACASA-N	275.804	4.917	50	40	CJGB	
C[C@@](Cl)(C(=O)c1ccccc1)[C@@H](Cl)c1ccccc1	1685456	FVHGLEFYXHITED-HOCLYGCPSA-N	293.193	4.847	50	40	CJGB	
O=C(c1ccc(C(F)(F)F)cc1)[C@@H](Cl)c1ccccc1	211913037	GLJGZRRRPSDRCQ-ZDUSSCGKSA-N	298.691	4.868	50	40	CJGB	
Cc1c(C(F)(F)F)ccc(CBr)c1Cl	575720228	JPJZBVCOXSRPAX-UHFFFAOYSA-N	287.506	4.562	50	40	CJGB	
CCc1ccc(Oc2ccc(CBr)cc2)cc1	95215817	SHGJXSMCLAAPPE-UHFFFAOYSA-N	291.188	4.936	50	40	CJGB	
O=[P@@](Cl)(Nc1ccccc1)C(Cl)(Cl)Cl	102130252	ZAJMSGMUKIYDKO-AWEZNQCLSA-N	292.917	4.858	50	40	CJGB	
C[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1/C=C(\C#N)c1cccc(Cl)c1	1323645	FJXDKTYLHAMRTI-FWEYXXBCSA-N	269.775	4.705	50	40	CJGB	
Cc1ccc(C(=O)CCCCCCCl)cc1F	43212731	XMQIRTSXUDZEOE-UHFFFAOYSA-N	256.748	4.506	50	40	CJGB	
N#C/C(=C/c1ccco1)c1nc(-c2ccccc2F)cs1	96794867	HQVPWWBOGIKIDI-FLIBITNWSA-N	296.326	4.606	50	40	CJGB	
CC(C)c1ccc2[nH]cc(CCCBr)c2c1	85390154	DGOQFVRZFXMRAT-UHFFFAOYSA-N	280.209	4.619	50	40	CJGB	
C[C@@H]1Cc2cc(/C=C(\C#N)c3ccc(Cl)cc3)ccc2O1	408710895	VITJBDGBGBXVIG-HMHNVIDESA-N	295.769	4.728	50	40	CJGB	
CC1=C(C#N)[C@@H](c2ccccc2)C2=C(O)CC(C)(C)CC2=N1	19300937	IMOXWUARBMFPHD-QGZVFWFLSA-N	292.382	4.654	50	40	CJGB	
O=C(CCCCCl)c1c(Cl)cccc1Cl	308796578	HRTPYLKVQDAGCN-UHFFFAOYSA-N	265.567	4.585	50	40	CJGB	
O=C(c1cccc(Cl)c1)[C@@H](Cl)c1ccccc1	126970546	OAXSPBMSERYDBX-ZDUSSCGKSA-N	265.139	4.503	50	40	CJGB	
Cl[C@@H](CC(Cl)(Cl)Cl)c1nc2ccccc2[nH]1	500731	UUSLTYWZZMRZFX-LURJTMIESA-N	298.000	4.603	50	40	CJGB	
O=[N+]([O-])c1ccc(/N=N/c2ccc(N=C=S)cc2)cc1	17723850	HQLMTPHMWRDLGZ-FOCLMDBBSA-N	284.300	4.745	50	40	CJGB	
CCOc1cccc(/C=C(\C#N)c2ccc(Cl)cc2)c1	76540611	RRKHDKFSWYIEIS-XNTDXEJSSA-N	283.758	4.803	50	40	CJGB	
N#CCc1cc(F)cc(S(F)(F)(F)(F)F)c1	97950015	BISFXPOGLOMAMO-UHFFFAOYSA-N	261.190	4.549	50	40	CJGB	
COc1cc(C(=O)[C@@H](Cl)c2ccccc2)ccc1Cl	575357967	PFMGFJOXYOXAEF-AWEZNQCLSA-N	295.165	4.511	50	40	CJGB	
N#C/C(=C\c1ccccc1Cc1ccccn1)c1ccccc1	1564587	IOWQUQXVQASMML-XSFVSMFZSA-N	296.373	4.737	50	40	CJGB	
O=C(CCCCCl)c1ccc(Cl)cc1Cl	2517996	BXXZCAJTQWYVTO-UHFFFAOYSA-N	265.567	4.585	50	40	CJGB	
CCOc1ccc(/C=C(\C#N)c2cccc(Cl)c2)cc1	70695	IIUQXDPIUTXASD-XNTDXEJSSA-N	283.758	4.803	50	40	CJGB	
CCCCCCCN(CCCCCCC)NC(=O)OC	100314089	YUNQDZSUUMFJHL-UHFFFAOYSA-N	286.460	4.500	50	40	CJGB	
CCOc1ccc(/C=C(/C#N)c2ccccc2)cc1OCC	409366811	YROAKGWDLVTDMA-ATVHPVEESA-N	293.366	4.548	50	40	CJGB	
Clc1ccc2c(NC[C@@H]3CCC[C@H]3Cl)ccnc2c1	1671089	RKKBGCIHBYVUOO-GXFFZTMASA-N	295.213	4.708	50	40	CJGB	
O=C(CCCCCCCCCl)c1cccs1	4343275	XUWGZRUTUDRZKR-UHFFFAOYSA-N	258.814	4.900	50	40	CJGB	
O=C(CCCCBr)c1csc2ccccc12	309517158	VTBMAGWNUBONGH-UHFFFAOYSA-N	297.217	4.649	50	40	CJGB	
CCOC(=O)c1cccc(O[Si](C)(C)C(C)(C)C)c1C	1857780953	NEGZBBFCCYZSHE-UHFFFAOYSA-N	294.467	4.556	50	40	CJGB	
CCCCCCCN(C(=O)CCl)c1ccccc1C	1805668	UOBTZDWYQBWSHF-UHFFFAOYSA-N	281.827	4.537	50	40	CJGB	
CC(C)(C)c1cc(CBr)cc(C(C)(C)C)n1	20358134	KRGQGAXLBUQGQP-UHFFFAOYSA-N	284.241	4.572	50	40	CJGB	
Cc1cc(/C=C(/C#N)c2ccc3ccccc3c2)c(C)n1C	408550277	FLBYZZHMDGWYTC-NDENLUEZSA-N	286.378	4.859	50	40	CJGB	
CSc1ccc(/C=C(\C#N)C(=O)c2sccc2C)cc1	44028418	HJNAZNKADAJNTL-UKTHLTGXSA-N	299.420	4.568	50	40	CJGB	
CCn1cccc1/C=C(/C#N)c1ccc2ccccc2c1	33598667	KFMRZSNRGKDEAZ-AQTBWJFISA-N	272.351	4.725	50	40	CJGB	
Cc1ccc(/C=C(/C#N)c2ccc(Br)cc2)cc1	408527082	DXUYDYAYASMMFO-GDNBJRDFSA-N	298.183	4.822	50	40	CJGB	
CC[C@@H](Cl)C(=O)c1ccc(-c2ccccc2)c(F)c1	575357301	FMRSDGMGIJKGBZ-CQSZACIVSA-N	276.738	4.693	50	40	CJGB	
FC(F)(F)c1cc(CCCl)cc(C(F)(F)F)c1	89065418	HJWVGCASLSIZHP-UHFFFAOYSA-N	276.607	4.506	50	40	CJGB	
CCCCCCCCCCC[C@H]1OC[C@H](CCl)O1	1679871	XHHBTHUXEBEKNJ-GJZGRUSLSA-N	276.848	4.888	50	40	CJGB	
ClCc1csc(/C=C/c2ccc(Cl)cc2)n1	6598730	PEUSCNNFYIEYGB-ZZXKWVIFSA-N	270.184	4.706	50	40	CJGB	
O=C(CCCCCCl)c1ccccc1OC(F)(F)F	43212735	OCTKIQXDUFIDAY-UHFFFAOYSA-N	294.700	4.567	50	40	CJGB	
O=C(Cl)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1	2555778	YLENOTQUCQGWGX-UHFFFAOYSA-N	291.517	4.758	50	40	CJGB	
BrCCC1(CCBr)CCCCC1	1748921	SYXYUBGKERAFRI-UHFFFAOYSA-N	298.062	4.507	50	40	CJGB	
O=C(Cl)c1ccc(OCc2cccc3ccccc23)cc1	218721936	PWZLFXOQCCLRKM-UHFFFAOYSA-N	296.753	4.798	50	40	CJGB	
C[C@@H]1CC2=C(C[C@H]1[C@H]1OC[C@@H](CCl)O1)C(C)(C)CCC2	100679616	AZJNNJNKFBVVJR-MEWXFMAXSA-N	298.854	4.520	50	40	CJGB	
CC[C@@]1(COC)CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082475	UNQRHCAGDRNYMK-QGZVFWFLSA-N	292.806	4.519	50	40	CJGB	
N#C/C(=C\c1cccc2ccccc12)c1ccccc1	1083187	MFTJHPXAPOUGFQ-QGOAFFKASA-N	255.320	4.904	50	40	CJGB	
N#C/C(=C\c1cc(F)ccc1F)c1nc2ccccc2s1	42654979	GLWRAUCUWVCNKF-YRNVUSSQSA-N	298.317	4.639	50	40	CJGB	
O=Cc1cc(S(F)(F)(F)(F)F)ccc1Cl	97976194	SWBTYNKTVFWDHW-UHFFFAOYSA-N	266.618	4.810	50	40	CJGB	
CC1=C[C@@H]2[C@H](C(C)C)CC[C@@](C)(N=C=S)[C@@H]2CC1	50444829	SRYJMNDTUAKSRD-ZJIFWQFVSA-N	263.450	4.886	50	40	CJGB	biogenic,in-vitro
CCCCCc1ccc(C(=O)CCCCl)cc1	575358839	UAOLECKANSVPDO-UHFFFAOYSA-N	252.785	4.621	50	40	CJGB	
CCn1c(-c2ccccc2)c(C(=O)CCl)c2ccccc21	3261562	DARWTGWTJLLAEO-UHFFFAOYSA-N	297.785	4.750	50	40	CJGB	
N#C/C(=C\c1ccco1)c1ccc(Cl)cc1Cl	408578799	AZWHAFHWNOQGKA-RMKNXTFCSA-N	264.111	4.651	50	40	CJGB	
O=C(Cl)c1sc(-c2ccccc2)nc1-c1ccccc1	5177658	DHGZZGFKARJISD-UHFFFAOYSA-N	299.782	4.856	50	40	CJGB	
CC(C)COc1ccc(-c2cnc([C@H](C)Cl)o2)cc1	72207519	UQBNYOLOXGUKDX-NSHDSACASA-N	279.767	4.676	50	40	CJGB	
Cn1cc(/C=C(\C#N)c2cccc(Cl)c2)c2ccccc21	408598971	MNNUNRREYDHCJA-NTEUORMPSA-N	292.769	4.896	50	40	CJGB	
CCCCNCC[C@@H](SS)c1ccc(Cl)cc1	31719643	ZLCAACGZBNPXMY-CYBMUJFWSA-N	289.897	4.739	50	40	CJGB	
Cc1ccsc1/C=C(\C#N)c1cccc(Cl)c1	3311613	ACUSGWRQBYGLMG-XYOKQWHBSA-N	259.761	4.774	50	40	CJGB	
CC(C)n1c([C@H](C)Cl)nc2cc(Cl)ccc21	36909354	JCSUJPMXEIYDHO-QMMMGPOBSA-N	257.164	4.570	50	40	CJGB	
COc1ccc(C(=O)[C@@H](Cl)c2ccccc2)c(Cl)c1	575360418	GVPKRYYCSOHNJK-AWEZNQCLSA-N	295.165	4.511	50	40	CJGB	
CCCCC[C@H](Cl)CC(Cl)(Cl)Cl	2539153	LQGHONGVQHTQDU-ZETCQYMHSA-N	252.012	4.934	50	40	CJGB	
Cc1ccccc1/C=C(/C#N)c1nc2ccccc2s1	33378445	STCQZXOJIPLAJW-UVTDQMKNSA-N	276.364	4.669	50	40	CJGB	
CC(C)n1c([C@@H](C)Cl)nc2cc(Cl)ccc21	36909353	JCSUJPMXEIYDHO-MRVPVSSYSA-N	257.164	4.570	50	40	CJGB	
COc1ccc2c(c1)Sc1ccccc1N2CCCl	1693845	RZYVFXOPTABIAV-UHFFFAOYSA-N	291.803	4.537	50	40	CJGB	
O=C(Cl)c1ccc(-c2ccc(Cl)cc2Cl)o1	2578567	PNEYKGDZWUOCKK-UHFFFAOYSA-N	275.518	4.632	50	40	CJGB	
Cc1ccc(N/C=C(\C#N)c2nc3ccccc3s2)cc1	2666287	DUYSIEIZCDRVLG-ACCUITESSA-N	291.379	4.581	50	40	CJGB	
N#C/C(=C\c1ccc(-c2ccccc2F)o1)c1ccccn1	8054368	XQQBCSOVWCAJMN-ACCUITESSA-N	290.297	4.545	50	40	CJGB	
O=C(CCCCCl)c1ccc(-c2ccccc2)cc1	147281286	NUMRLXGZAISZHX-UHFFFAOYSA-N	272.775	4.945	50	40	CJGB	
CC(C)(CCl)C(=O)c1ccccc1-c1ccccc1	575357467	DYMKXRUUMJYKMW-UHFFFAOYSA-N	272.775	4.801	50	40	CJGB	
CCOc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1O	408599237	QLTQPOVCXREXHB-ZSOIEALJSA-N	299.757	4.508	50	40	CJGB	
N#C/C(=C\C=C\c1ccccc1)c1nc2ccccc2s1	16049443	FAJVPGPPLKOGEJ-UJHPFZFGSA-N	288.375	4.917	50	40	CJGB	
O=C(c1cccc(C(F)(F)F)c1)[C@@H](Cl)c1ccccc1	149976830	ZCORSWIURWOKJT-ZDUSSCGKSA-N	298.691	4.868	50	40	CJGB	
Cc1nc(/C(C#N)=C\c2ccco2)sc1-c1ccccc1	96019632	QVZJCQDMOUUHRH-UVTDQMKNSA-N	292.363	4.776	50	40	CJGB	
ClC(Cl)c1ccccc1C(Cl)(Cl)Cl	1699807	UXMNSLMVCBBGCW-UHFFFAOYSA-N	278.393	4.990	50	40	CJGB	
CC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(N=C=S)[C@H]2CC1	225449472	SRYJMNDTUAKSRD-FZKCQIBNSA-N	263.450	4.886	50	40	CJGB	biogenic,in-vitro
Clc1ccc2c(NC[C@H]3CCC[C@@H]3Cl)ccnc2c1	1671090	RKKBGCIHBYVUOO-MFKMUULPSA-N	295.213	4.708	50	40	CJGB	
Cc1ccc(-c2ccc(/C=C/C(=O)Cl)o2)cc1Cl	5684460	WTQDNPJRUDZEDV-FNORWQNLSA-N	281.138	4.687	50	40	CJGB	
Cc1ccc(/C(C#N)=C/c2ccc3c(c2)CC(C)(C)O3)cc1	10298598	ZGLHJRLERDLFCX-WOJGMQOQSA-N	289.378	4.773	50	40	CJGB	
N#C/C(=C/c1cccn1-c1ccccc1)c1ccc(F)cc1	4083808	FQWRGSDWAULGPK-SSZFMOIBSA-N	288.325	4.681	50	40	CJGB	
N#C/C(=C\c1cccc2ccccc12)c1nc2ccccc2[nH]1	4112702	HODUYMXCCXRFGY-FOWTUZBSSA-N	295.345	4.780	50	40	CJGB	
COc1ccc(/C(C#N)=C/c2ccc(OC(C)C)cc2)cc1	408580744	DQUVQCFREKDBMC-SFQUDFHCSA-N	293.366	4.547	50	40	CJGB	
Cc1cc(/C=C(\C#N)C(=O)C(C)(C)C)c(C)n1C1CCCC1	3262866	PCFPWSLDEXCOGR-LFIBNONCSA-N	298.430	4.742	50	40	CJGB	
Cc1ccccc1/C=C(\C#N)c1ccc(Cl)cc1	76539862	RUQAVFHIDMESDB-XNTDXEJSSA-N	253.732	4.713	50	40	CJGB	
Cc1ccccc1CN(CCCl)Cc1ccccc1C	95811165	XJZNDRZOEKAONO-UHFFFAOYSA-N	287.834	4.544	50	40	CJGB	
N#C/C(=C(/c1ccccc1)c1ccccn1)c1ccccc1	8617770	BPTNSIACWODWNA-CZIZESTLSA-N	282.346	4.564	50	40	CJGB	
CC(=O)N(/N=N/c1ccccc1)c1cccc2ccccc12	18178763	IABSTWYHQBWIPE-FMQUCBEESA-N	289.338	4.892	50	40	CJGB	
COc1ccc(Cl)c(C(=O)[C@@H](Cl)c2ccccc2)c1	575360535	JJNCCKQZURLWLP-AWEZNQCLSA-N	295.165	4.511	50	40	CJGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)c1cccc(Cl)c1	408779229	CCNFMMZXBQMZCW-SDQBBNPISA-N	290.149	4.763	50	40	CJGB	
O=C(CCCCCCl)c1ccccc1C(F)(F)F	2392913	WXWFGYOQVGEHSP-UHFFFAOYSA-N	278.701	4.687	50	40	CJGB	
O=C(Cl)C1(c2ccc(Cl)cc2Cl)CCCCC1	11884963	WJFOZOPUOOGKCU-UHFFFAOYSA-N	291.605	4.961	50	40	CJGB	
N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccccc1	3309641	WMJSLIYHNRHXRU-GXDHUFHOSA-N	273.257	4.770	50	40	CJGB	
Cc1sc(-c2ccc(Cl)cc2)nc1CCl	166198602	SHFLMENQKNGVOA-UHFFFAOYSA-N	258.173	4.511	50	40	CJGB	
FC(F)(F)c1ccc(CCCl)c(C(F)(F)F)c1	199539934	NXTYIOILTQEUOZ-UHFFFAOYSA-N	276.607	4.506	50	40	CJGB	
CCn1cc(/C=C(/C#N)c2ccccc2)c2ccccc21	409363304	LBRPNRWXOXDIIW-VBKFSLOCSA-N	272.351	4.725	50	40	CJGB	
Cc1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1Cl	162903865	BNAQKMDIXCTBRA-AWEZNQCLSA-N	279.166	4.811	50	40	CJGB	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)N=C=O	4748152	YGZDEUBQXBJOEB-VAMGGRTRSA-N	297.442	4.909	50	40	CJGB	
Cc1ccc(C)c(/C=C(\C#N)c2nc3ccccc3s2)c1	5129939	XXXCWQAMVQHAJV-XNTDXEJSSA-N	290.391	4.977	50	40	CJGB	
Cc1ccc(/C(C#N)=C/c2ccc(Cl)cc2)cc1	113234	MXVMGDZOZHYRFA-XNTDXEJSSA-N	253.732	4.713	50	40	CJGB	
CCc1ccc(/C(C#N)=C/C=C/c2ccccc2)cc1	1041663	RRVXLROTKAZPSF-AVSIYSEJSA-N	259.352	4.869	50	40	CJGB	
Cc1c(/C=C(\C#N)c2ccccc2)c2ccccc2n1C	59248943	SZIHQGCQWWAWLT-FOWTUZBSSA-N	272.351	4.551	50	40	CJGB	
CC(C)(CCl)C(=O)c1ccc(C(F)(F)F)c(Cl)c1	575360607	MTKUDDMBGYQHNP-UHFFFAOYSA-N	299.119	4.807	50	40	CJGB	
Cc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)o1	408548320	GHDUEMJOYJMQNU-BOPFTXTBSA-N	259.308	4.805	50	40	CJGB	
O=C(NN=C1CCCCCCCCCCC1)c1ccco1	524433	BEOXSSYLWJUNNL-UHFFFAOYSA-N	290.407	4.670	50	40	CJGB	
CCCCCC/C=N/NC(=O)c1ccc(C(C)(C)C)cc1	8457079	DDEJRWGYWWDVLJ-XMHGGMMESA-N	288.435	4.670	50	40	CJGB	
CCn1c([C@@H](C)Cl)nc2cc(Cl)c(Cl)cc21	87418391	YAJMRPQKBAROFF-ZCFIWIBFSA-N	277.582	4.663	50	40	CJGB	
CC(C)(CCl)C(=O)c1cc(C(F)(F)F)ccc1Cl	575360286	BPUKYSWFXQCFRO-UHFFFAOYSA-N	299.119	4.807	50	40	CJGB	
CC(C)(CCl)C(=O)c1ccc(Oc2ccccc2)cc1	575359051	QFKURFRXOYBTKN-UHFFFAOYSA-N	288.774	4.927	50	40	CJGB	
C=C(CC(C)(C)Cl)OP(=O)(Cl)Cl	101191653	JELUPZJZUILNTP-UHFFFAOYSA-N	251.477	4.510	50	40	CJGB	
C/C(C=O)=C(/Cl)c1ccc(-c2ccccc2F)cc1	165645	NGBBLTHFYAJMTC-WJDWOHSUSA-N	274.722	4.661	50	40	CJGB	
N#C/C(=C/c1ccc(N2CCCC2)o1)c1cccc(Cl)c1	59138359	BZUQBQUMNLEUBG-KAMYIIQDSA-N	298.773	4.597	50	40	CJGB	
O=C(O)/C=C/c1cc(F)cc(S(F)(F)(F)(F)F)c1	97949995	KNRGBEHCOVNLOW-OWOJBTEDSA-N	292.200	4.581	50	40	CJGB	
CCCCCCCCCCS(=O)(=O)CCCCCl	100241632	ULPRRQBDTPUUBM-UHFFFAOYSA-N	296.904	4.561	50	40	CJGB	
CCN(CCCl)[C@@H](Cc1ccccc1)c1ccccc1	1665863	JUVZKOARTOMCFN-SFHVURJKSA-N	287.834	4.531	50	40	CJGB	
O=C(CBr)c1c2ccccc2cc2ccccc12	2022146	QFOKAWXYSLTGJA-UHFFFAOYSA-N	299.167	4.571	50	40	CJGB	
O=[N+]([O-])c1ccc([C@H](Cl)Cc2ccc(Cl)cc2)cc1	8579837	GJMHPTZEBBKVAH-CQSZACIVSA-N	296.153	4.771	50	40	CJGB	
CCc1ccc(/C=C(/C#N)c2nc3ccccc3s2)cc1	35074297	AQWZNMVCYHIVIG-PTNGSMBKSA-N	290.391	4.923	50	40	CJGB	
Cc1ccc(/C(C#N)=C\c2ccc(Cl)s2)cc1	4501681	MWQBJFXWVVCSKS-WQLSENKSSA-N	259.761	4.774	50	40	CJGB	
O=C(CCCCCl)c1ccc(SC(F)(F)F)cc1	575361317	XAZBFEOSWKAZDE-UHFFFAOYSA-N	296.741	4.890	50	40	CJGB	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)o1	3997934	JPYBBADLIWYSFO-NTEUORMPSA-N	292.363	4.776	50	40	CJGB	
Cc1ccc(S(F)(F)C[C@@H](F)C(F)(F)F)cc1	100798664	AFURPXYWBKGUNW-SECBINFHSA-N	276.245	4.828	50	40	CJGB	
CN(C)c1ccc(/N=N\c2ccc(C(=O)Cl)cc2)cc1	104185020	WXFLCZCPUXDOOT-ZCXUNETKSA-N	287.750	4.547	50	40	CJGB	
CCCc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	575359104	SRBOFTOQSDNAQE-MRXNPFEDSA-N	272.775	4.802	50	40	CJGB	
N#CC(C#N)=Cc1cc(-c2ccccc2)[nH]c1-c1ccccc1	4015313	GANYBJXOTWKRSE-UHFFFAOYSA-N	295.345	4.779	50	40	CJGB	
ClCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1	20384964	IKIDTDNHZPMSET-UHFFFAOYSA-N	278.138	4.887	50	40	CJGB	
Cc1cc2c(cc1C)N(C(=O)[C@@H](C)Cl)C(C)(C)C[C@@H]2C	536731	BIOZWIYFTRJTOV-QWHCGFSZSA-N	293.838	4.550	50	40	CJGB	
N#CC(C#N)=Cc1cc(C2CCCCC2)cc(Cl)c1O	6320774	NLOHXUXEMIAELK-UHFFFAOYSA-N	286.762	4.524	50	40	CJGB	
Cc1[nH]c2ccccc2c1C(=O)[C@H](Cl)c1ccccc1	8731205	RKSBVTRTWANRJE-MRXNPFEDSA-N	283.758	4.639	50	40	CJGB	
CN(C)c1ccc2cc(-c3ccc(N=C=S)cc3)oc2c1	2565901	BFUXBZDKXJHJPW-UHFFFAOYSA-N	294.379	4.900	50	40	CJGB	
Cc1cc(C(=O)[C@H](C)Cl)c(C)n1-c1ccc(Cl)cc1	3300997	SZZNSTBJQWYDFH-JTQLQIEISA-N	296.197	4.558	50	40	CJGB	
Cc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1[N+](=O)[O-]	409356499	HFKNAWLRQRFFNY-ZSOIEALJSA-N	298.729	4.621	50	40	CJGB	
Fc1ccc2nc(-c3cccc(CCl)c3)sc2c1	45923177	GIFXYZOYVNLZRP-UHFFFAOYSA-N	277.751	4.841	50	40	CJGB	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C=C(C#N)CC[C@@]43C)[C@@H]1CCC2=O	253617121	IVLQRWRPYXOGKI-UDCWSGSHSA-N	297.442	4.658	50	40	CJGB	
C/C(C=O)=C\c1ccc(-c2ccc(C)c(Cl)c2)o1	8729319	QSBPGMSJJNIYBE-JXMROGBWSA-N	260.720	4.511	50	40	CJGB	
N#C/C(=C/c1cccc(Cl)c1)c1ccccc1F	34834414	ZHKVHVYHXIEWLL-WQLSENKSSA-N	257.695	4.543	50	40	CJGB	
CC(C)COc1ccc(-c2cnc([C@@H](C)Cl)o2)cc1	72207518	UQBNYOLOXGUKDX-LLVKDONJSA-N	279.767	4.676	50	40	CJGB	
CC(C)(C)C(=O)/C(C#N)=C/c1c(Cl)cccc1Cl	139610	DMAQNGPWNJJGCQ-VQHVLOKHSA-N	282.170	4.516	50	40	CJGB	
CC(C)c1cccc(C(C)C)c1NC(=O)CCCl	12505116	PNCYADNWASGBIL-UHFFFAOYSA-N	267.800	4.501	50	40	CJGB	
CC(C)c1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	126988173	GIAQQRXOUCOOCX-INIZCTEOSA-N	272.775	4.973	50	40	CJGB	
CC[C@@H](Cl)C(=O)c1cccc(-c2ccccc2)c1C	575358200	CBXJUGZTCACWOC-MRXNPFEDSA-N	272.775	4.862	50	40	CJGB	
CC(C)c1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1	408544786	XJLSVKNCOIZEKZ-WQRHYEAKSA-N	291.350	4.572	50	40	CJGB	
O=C(CCCCCl)c1ccc(Cl)c(Cl)c1	2517990	QPYADSJHFDKSTO-UHFFFAOYSA-N	265.567	4.585	50	40	CJGB	
Cc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(C)c1O	6233168	AGXAMLHXUVCLRI-DHDCSXOGSA-N	283.758	4.727	50	40	CJGB	
Cc1cccc(/C=C(/C#N)c2cccc3ccccc23)n1	6422406	IZPUACCRSMGJSS-VBKFSLOCSA-N	270.335	4.607	50	40	CJGB	
Cc1ccsc1/C=C(/C#N)c1ccc(Cl)cc1	13471320	YSGQQFNJGCRGAC-WQLSENKSSA-N	259.761	4.774	50	40	CJGB	
Cc1cccc(Oc2ccc(CBr)cc2)c1	34090277	JUXBGEATOASJLB-UHFFFAOYSA-N	277.161	4.682	50	40	CJGB	
N#C/C(=C/Nc1ccccc1Cl)c1ccc(Cl)cc1	100395302	MRQFYEWBZKZXBJ-BENRWUELSA-N	289.165	4.970	50	40	CJGB	
ClP(Oc1ccccc1)Oc1ccccc1	114869578	VFYNVDRWOAJSKI-UHFFFAOYSA-N	252.637	4.610	50	40	CJGB	
N#C/C(=C/c1ccc2c(c1)OCO2)c1cccc2ccccc12	409337575	ZESQYSCVZFCJOS-YBEGLDIGSA-N	299.329	4.633	50	40	CJGB	
O=C(CCCCCCCl)c1ccccc1Cl	43210704	PHJYJHXZAHBZOU-UHFFFAOYSA-N	259.176	4.712	50	40	CJGB	
O=C(CCCCBr)c1ccc2ccccc2c1	146547343	XDJWEFXNRNZKMS-UHFFFAOYSA-N	291.188	4.588	50	40	CJGB	
Cc1cc(C)c(C(=O)[C@H](Cl)c2ccccc2)c(C)c1	125833114	NQBIAOBNEWXOCQ-MRXNPFEDSA-N	272.775	4.775	50	40	CJGB	
C[C@@H](Cl)C(=O)c1c2ccccc2cc2ccccc12	575357091	ZAWGFURHUZOSJQ-LLVKDONJSA-N	268.743	4.803	50	40	CJGB	
Cc1cccc(N/C=C(/C#N)c2ccc(Cl)cc2)c1	100146541	RROUMILKFCUKEU-KAMYIIQDSA-N	268.747	4.625	50	40	CJGB	
Cc1ccc(/C(C#N)=C/c2ccc(OC(C)C)cc2)cc1	560256	PSJIPXUBGYSSJW-LDADJPATSA-N	277.367	4.846	50	40	CJGB	
CCCCCC(CCCCC)=C(C#N)C(=O)OCC	1600384	NCBIECXDCRSVLS-UHFFFAOYSA-N	265.397	4.530	50	40	CJGB	
CCCCCCCCC[C@H](C)COC(=O)CCl	101490902	SSPBKAFZVINCHJ-ZDUSSCGKSA-N	262.821	4.545	50	40	CJGB	
N#C/C(=C/c1ccc(C(F)(F)F)cc1)c1cccc(F)c1	409393032	ORUKMIBBDXUGCT-JYRVWZFOSA-N	291.247	4.909	50	40	CJGB	
Cc1cccc(/C(C#N)=C/c2cn(C)c3ccccc23)c1	9265612	QLPYPYOKPGOCMH-LFIBNONCSA-N	272.351	4.551	50	40	CJGB	
C[C@H]1CC2=C(C[C@H]1[C@@H]1OC[C@H](CCl)O1)C(C)(C)CCC2	4587561	AZJNNJNKFBVVJR-YYWXWVFPSA-N	298.854	4.520	50	40	CJGB	
CC(C)(C)CC(C)(C)SSc1nnc(S)s1	5434503	AOXVWWAOVJINQD-UHFFFAOYSA-N	294.536	4.782	50	40	CJGB	
ClP(Cl)c1cccc(P(Cl)Cl)c1	103600485	BNKYCUREFTUHLF-UHFFFAOYSA-N	279.858	4.516	50	40	CJGB	
Nc1ccc(S(F)(F)(F)(F)F)cc1Cl	100013506	GJOCFJZDJRKCHS-UHFFFAOYSA-N	253.623	4.580	50	40	CJGB	
CCn1cc(/C=C(/C#N)c2ccccc2F)c2ccccc21	6247324	SFQBAHQXINNRRP-KAMYIIQDSA-N	290.341	4.864	50	40	CJGB	
Cc1ccc(C(C)C)c(OCc2ccc(C(=O)Cl)o2)c1	6272328	BJPNYTMNRZLKKC-UHFFFAOYSA-N	292.762	4.669	50	40	CJGB	
CCn1c(C)cc(/C=C(/C#N)c2cccc(Cl)c2)c1C	35045837	WUMBAWXXULUHMN-SXGWCWSVSA-N	284.790	4.842	50	40	CJGB	
CCCCCCCC[C@@H](CCl)OCCCl	100924697	QZODSXJLOZAQTI-LBPRGKRZSA-N	255.229	4.600	50	40	CJGB	
CC(C)(C)c1ccc(C(=O)CCCCCl)cc1	34260771	ACGPSCQGAFXPCH-UHFFFAOYSA-N	252.785	4.576	50	40	CJGB	
CC(C)=CCCC1=CC[C@H]([C@@H]2OC[C@@H](CCl)O2)[C@@H](C)C1	2090680	WRVXVBPMFJFWOP-PQEBFOHHSA-N	298.854	4.686	50	40	CJGB	biogenic
CCCCCc1ccc(C(=O)[C@@H](Cl)CC)cc1	575358509	BUNMHWHQXPWKBZ-AWEZNQCLSA-N	252.785	4.619	50	40	CJGB	
O=C(CCCCl)c1ccc(-c2ccccc2)cc1	36183306	PSSULKGCXHRUCX-UHFFFAOYSA-N	258.748	4.555	50	40	CJGB	
CCCCCCc1ccc(C(=O)[C@@H](C)Cl)cc1	3319111	KFORDALUOQQUQW-GFCCVEGCSA-N	252.785	4.619	50	40	CJGB	
O=C(Cl)c1sc2cccc(OC(F)F)c2c1Cl	2538893	YNISHCJJPAIMDT-UHFFFAOYSA-N	297.109	4.535	50	40	CJGB	
CC1=CC(C)(C)N(C(=O)CCCCl)c2c(C)cccc21	223239409	ZJUVFKWPCFIFRM-UHFFFAOYSA-N	291.822	4.543	50	40	CJGB	
Cc1ccc2nc(C)c3c(c2c1)S[C@@H](C(Cl)Cl)C3	290717	LJFROYBNMZZGIC-GFCCVEGCSA-N	298.238	4.672	50	40	CJGB	
CC[C@@H](c1ccc2cc(OC)ccc2c1)C(C)(C)C(=O)F	1609612	ZBJFVVAEUOXPRI-INIZCTEOSA-N	288.362	4.864	50	40	CJGB	
CCCCCCC#CC(C)(C)OOC(C)(C)CC	2269707	ZVJKUQPLHVZFGD-UHFFFAOYSA-N	254.414	4.876	50	40	CJGB	
FS(F)(F)(F)(F)c1ccc2ncccc2c1	110749759	CKMNKHOPYZLUOV-UHFFFAOYSA-N	255.211	4.892	50	40	CJGB	
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(N=C=O)CCC[C@@]21C	1652071	YGZDEUBQXBJOEB-HSALFYBXSA-N	297.442	4.909	50	40	CJGB	
CN(C)c1ccc(/C=C(/C#N)c2cccc3ccccc23)cc1	6356889	BQURMEBTFCDRLF-JXAWBTAJSA-N	298.389	4.970	50	40	CJGB	
Oc1cc(Cl)cc(S(F)(F)(F)(F)F)c1	97949977	NIWGKYDQIVQNPG-UHFFFAOYSA-N	254.607	4.703	50	40	CJGB	
Cl[C@H](CC(Cl)(Cl)Cl)c1nc2ccccc2[nH]1	500730	UUSLTYWZZMRZFX-ZCFIWIBFSA-N	298.000	4.603	50	40	CJGB	
N#C/C(=C\c1ccccc1O)c1ccc(Cl)cc1Cl	408579624	ITYLYXXLPAKETA-YRNVUSSQSA-N	290.149	4.763	50	40	CJGB	
C=CCOc1cccc(/C=C(/C#N)c2cccc(Cl)c2)c1	408599546	WDACMJLZHMSPOG-YBEGLDIGSA-N	295.769	4.969	50	40	CJGB	
CC(C)c1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1	6256981	KGPHPPLHVDEEMU-YVLHZVERSA-N	292.338	4.782	50	40	CJGB	
N#CC(C#N)=C(/C=C/c1ccc(Cl)cc1)c1cccs1	16430464	SEBUCPCMCRDROB-VMPITWQZSA-N	296.782	4.916	50	40	CJGB	
Cc1cc2c(cc1C)N(C(=O)[C@H](C)Cl)C(C)(C)C[C@H]2C	536732	BIOZWIYFTRJTOV-OLZOCXBDSA-N	293.838	4.550	50	40	CJGB	
CCCCCC/C=N/NC(=O)c1cccc2ccccc12	97941773	YODGKMXQOLHBKJ-XMHGGMMESA-N	282.387	4.526	50	40	CJGB	
CCSS/C(=N/c1ccccc1)OCC(C)C	104189560	FNQYBSLWCJBKRN-BUHFOSPRSA-N	269.435	4.748	50	40	CJGB	
Cc1cc(Cl)ccc1C#CC(C)(C)O[Si](C)(C)C	575180682	QPUZMIGKUFHEKQ-UHFFFAOYSA-N	280.871	4.630	50	40	CJGB	
Fc1ccc(-c2nc3ccc(CCl)cc3s2)cc1	73635200	VAFRBLDGDMOSKU-UHFFFAOYSA-N	277.751	4.841	50	40	CJGB	
S=C=Nc1ccc(Oc2ccc(N=C=S)cc2)cc1	2574335	VFRHGFVMLLSTNS-UHFFFAOYSA-N	284.365	4.948	50	40	CJGB	in-vitro
CCc1ccc(/C(C#N)=C/C=C\c2ccccc2)cc1	17023366	RRVXLROTKAZPSF-IGHDPAQPSA-N	259.352	4.869	50	40	CJGB	
Cc1cc(C)c2ccc(C(=O)C(Cl)Cl)c-2c(C)c1	239562928	LXMJFZXQWKLLJJ-UHFFFAOYSA-N	281.182	4.703	50	40	CJGB	
COc1ccc(/C(C#N)=C/c2cccc3ccccc23)cc1	6793453	QQYKNNGTGNKHAF-QGOAFFKASA-N	285.346	4.913	50	40	CJGB	
FC(F)(F)c1ccc(Oc2ccc(N=C=S)cc2)nc1	96029394	VUKNFUHELSIFGB-UHFFFAOYSA-N	296.273	4.627	50	40	CJGB	
CCn1c(C)cc(/C=C(/C#N)c2ccc(Cl)cc2)c1C	101374660	UNDVSPDQGQCJIY-YBEGLDIGSA-N	284.790	4.842	50	40	CJGB	
Fc1ccc([C@]2(CCl)O[C@H]2c2ccccc2Cl)cc1	22008092	GWTYLEOASXQERM-GJZGRUSLSA-N	297.156	4.685	50	40	CJGB	
CCP(=S)(CC)Nc1ccc(C(C)(C)C)cc1	163006	UGTFWJHESFDTNM-UHFFFAOYSA-N	269.394	4.830	50	40	CJGB	
Cc1ccc2nc(-c3cccs3)cc(C(=O)Cl)c2c1	6279276	NLVBQXMYQSUOFF-UHFFFAOYSA-N	287.771	4.651	50	40	CJGB	
CCCCCc1ccc(C(=O)C(C)(C)CCl)cc1	575358822	FDFVEEOTAJEKJZ-UHFFFAOYSA-N	266.812	4.867	50	40	CJGB	
CC(C)Cc1ccc(C(=O)CCCCBr)cc1	575357389	GLVGBUHQPIGFBZ-UHFFFAOYSA-N	297.236	4.633	50	40	CJGB	
Cc1ccc(N/C(=C\C=C(C#N)C#N)c2ccc(C)cc2)cc1	68395	MOGJBYMOVRMNPH-NDENLUEZSA-N	299.377	4.730	50	40	CJGB	
Cc1c(Cl)cccc1-c1ccc(/C=C/C(=O)Cl)o1	8729542	FKZBCCBNIVXXAF-SOFGYWHQSA-N	281.138	4.687	50	40	CJGB	
CC(C)c1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1	12367904	WDNIMWLQIDGSCS-BOPFTXTBSA-N	292.338	4.782	50	40	CJGB	
Cc1ccc(Cl)c(C(=O)[C@@H](Cl)c2ccccc2)c1	575361504	MKJOZLJLZCKONF-AWEZNQCLSA-N	279.166	4.811	50	40	CJGB	
C[C@@H]1CC2=C(C[C@@H]1[C@@H]1OC[C@@H](CCl)O1)C(C)(C)CCC2	13477310	AZJNNJNKFBVVJR-OEYIWLLWSA-N	298.854	4.520	50	40	CJGB	
CC(C)c1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1	5727454	OXKNKTJWGGMXDI-LDADJPATSA-N	275.351	4.600	50	40	CJGB	
Cc1c(C)c(C)c(C(=O)C(C)(C)CCl)c(C)c1C	575358814	SOSWOLJWVOYHRJ-UHFFFAOYSA-N	266.812	4.676	50	40	CJGB	
Cc1ccc(CN(CCCl)Cc2ccc(C)cc2)cc1	95811164	AIAIGLYPRJTCRY-UHFFFAOYSA-N	287.834	4.544	50	40	CJGB	
C[C@H]1CC2=C(C[C@@H]1[C@H]1OC[C@@H](CCl)O1)C(C)(C)CCC2	100679620	AZJNNJNKFBVVJR-AEIGPULVSA-N	298.854	4.520	50	40	CJGB	
Cc1ccc(/C(C#N)=C/c2ccccc2Cl)cc1	560344	GZXLZIGDXSUNJM-XNTDXEJSSA-N	253.732	4.713	50	40	CJGB	
CC[C@H](Cl)C(=O)c1cccc(-c2ccccc2)c1C	575358199	CBXJUGZTCACWOC-INIZCTEOSA-N	272.775	4.862	50	40	CJGB	
N#CC(C#N)=Cc1ccc(-c2ccc(Cl)cc2Cl)o1	256474	UPQCAIOYUNRURA-UHFFFAOYSA-N	289.121	4.684	50	40	CJGB	
Clc1nc2ccccc2nc1[C@@H](Cl)c1ccccc1	541017	YYKRZYISNIEYJK-ZDUSSCGKSA-N	289.165	4.611	50	40	CJGB	
Cc1cc(N2CCCC2)ccc1/C=C(\C#N)c1ccccc1	1094432	JCNCWOIYVUOKRG-XMHGGMMESA-N	288.394	4.659	50	40	CJGB	
CC(C)c1ccc(-c2nc(CCl)cs2)cc1	2633237	XIAVGPVZWJKADE-UHFFFAOYSA-N	251.782	4.672	50	40	CJGB	in-vitro
CCOc1cccc(/C=C(/C#N)c2cccc(Cl)c2)c1	408599145	PIPAUQLLHLLCBS-DHDCSXOGSA-N	283.758	4.803	50	40	CJGB	
CC(C)(C)c1cccc(C(=O)CCCCCl)c1	575357528	IXCPMIURLJUSFI-UHFFFAOYSA-N	252.785	4.576	50	40	CJGB	
CCCCCCCCCCCCSOOO	145397996	VSXOLSHCZQJYGZ-UHFFFAOYSA-N	250.404	4.977	50	40	CJGB	
Cc1ccc([C@@H]2C=CC(C#N)=CN2Cc2ccccc2)cc1	1582023	WWTJLWBDEAYAEE-FQEVSTJZSA-N	286.378	4.516	50	40	CJGB	
C[Si](C)(C)O[C@]1(C#N)CCCCC1=C1CCCCC1	255187282	CMFSPNJTIBGOGL-INIZCTEOSA-N	277.484	4.935	50	40	CJGB	
Cc1cc(C)c(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1C	7001006	NEUMFTLXVKLIRD-MHWRWJLKSA-N	287.366	4.552	50	40	CJGB	
N#C/C(=C/c1ccc(O)cc1)c1cccc2ccccc12	6496601	MYSXURSNSGHGOL-VBKFSLOCSA-N	271.319	4.610	50	40	CJGB	
N#Cc1cc(Cl)cc(S(F)(F)(F)(F)F)c1	97950026	HASUULAKVNPSHK-UHFFFAOYSA-N	263.618	4.869	50	40	CJGB	
CCCOc1cccc(/C=C(\C#N)c2ccc(OC)cc2)c1	408582305	MUQPHXLRGCMKDM-SFQUDFHCSA-N	293.366	4.548	50	40	CJGB	
CSc1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1	575358784	RNYQSXUUHAFRFK-AWEZNQCLSA-N	276.788	4.571	50	40	CJGB	
COc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1	408548597	JJKITKSFFQBPPI-UNOMPAQXSA-N	285.346	4.913	50	40	CJGB	
CC(C)[C@H]1CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082124	DAIFXNIHUYVHAA-ZDUSSCGKSA-N	262.780	4.749	50	40	CJGB	
N#C/C(=C/c1ccccc1Cl)c1ccccc1F	33600763	ZBPQCKSLNNSNTF-XFXZXTDPSA-N	257.695	4.543	50	40	CJGB	
O=C(O)Cc1cc(Cl)cc(S(F)(F)(F)(F)F)c1	97949971	VAVSYAGCUIKVIO-UHFFFAOYSA-N	296.644	4.625	50	40	CJGB	
Cc1cccc2nc(-c3cccs3)cc(C(=O)Cl)c12	685937036	IJATTXIGIHTVDW-UHFFFAOYSA-N	287.771	4.651	50	40	CJGB	
O=[P@](Cl)(Nc1ccccc1)C(Cl)(Cl)Cl	102130256	ZAJMSGMUKIYDKO-CQSZACIVSA-N	292.917	4.858	50	40	CJGB	
O=C(CCCCCl)c1ccccc1-c1ccccc1	575357470	DYVDJNQNSJJUET-UHFFFAOYSA-N	272.775	4.945	50	40	CJGB	
Clc1ccccc1SCCCCCBr	70050118	REOLHJOKUZNCBK-UHFFFAOYSA-N	293.657	4.997	50	40	CJGB	
CC[C@]1(COC)CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082472	UNQRHCAGDRNYMK-KRWDZBQOSA-N	292.806	4.519	50	40	CJGB	
CC(C)=CCCC1=CC[C@@H]([C@@H]2OC[C@@H](CCl)O2)[C@@H](C)C1	12652795	WRVXVBPMFJFWOP-RKTXRCNFSA-N	298.854	4.686	50	40	CJGB	
N#C/C(=C\c1cccc(O)c1)c1ccc(Cl)cc1Cl	216488618	MHBYQEQMZIOUQZ-IZZDOVSWSA-N	290.149	4.763	50	40	CJGB	
Clc1cnc(C(Cl)Cl)c(Cl)c1Cl	139467	ISJBPOYWLKRORP-UHFFFAOYSA-N	265.354	4.518	50	40	CJGB	
C[C@]1(/C=C/Cl)C[C@@](C)(Cl)[C@H](Cl)C[C@@H]1Cl	73351796	UIRLQTKDEMKKKG-GXFJTLABSA-N	276.034	4.751	50	40	CJGB	
CC(C)(C)c1ccc(OCCCCl)c(CCl)c1	1724591	UEOSBVUFSHCCGW-UHFFFAOYSA-N	275.219	4.731	50	40	CJGB	
ClCc1cc(Cl)cc2c1O[C@H](c1ccccc1)OC2	12504985	LTQPRHNCZQSHRA-OAHLLOKOSA-N	295.165	4.687	50	40	CJGB	
CC(C)=CCCC1=CC[C@H]([C@@H]2OC[C@H](CCl)O2)[C@H](C)C1	4023244	WRVXVBPMFJFWOP-BSWAZPDLSA-N	298.854	4.686	50	40	CJGB	biogenic
ClCc1ccc2nc(-c3ccc(Cl)cc3)oc2c1	70461579	JEUAIOBNTSHYAH-UHFFFAOYSA-N	278.138	4.887	50	40	CJGB	
CN(C)c1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1	6027024	AXKOKRWWLUZUPM-MOSHPQCFSA-N	298.389	4.970	50	40	CJGB	
Cc1ccc(Cl)cc1C(=O)[C@H](Cl)c1ccccc1	213234162	TWLWXKXUFIMSSS-CQSZACIVSA-N	279.166	4.811	50	40	CJGB	
CC(C)=CCCC1=CC[C@@H]([C@@H]2OC[C@H](CCl)O2)[C@H](C)C1	4023246	WRVXVBPMFJFWOP-XLNGHYISSA-N	298.854	4.686	50	40	CJGB	
CCCCc1ccc(-c2cnc([C@@H](C)Cl)o2)cc1	72207527	FICIOZMRZNTTRL-LLVKDONJSA-N	263.768	4.984	50	40	CJGB	
O=C(c1cc(F)cc(Cl)c1)[C@@H](Cl)c1ccccc1	575357989	WYRXDSFJZZIIKU-ZDUSSCGKSA-N	283.129	4.642	50	40	CJGB	
CCN(CC)c1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409393298	PUKBIVSKSPAHEL-ATVHPVEESA-N	294.373	4.736	50	40	CJGB	
N#C/C(=C/c1ccc(Cl)cc1)c1nc(C2CC2)cs1	31934153	NJOGXYXOJGLTOK-GHXNOFRVSA-N	286.787	4.738	50	40	CJGB	
Cc1cc(C)c(C(=O)CCCCCBr)cc1C	575359006	NFUJFEXJMNMLQS-UHFFFAOYSA-N	297.236	4.750	50	40	CJGB	
N#C/C=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1	6225543	SLVOLOMBTPHITJ-OWOJBTEDSA-N	287.721	4.595	50	40	CJGB	
C[C@@H]1CC2=C(C[C@@H]1[C@@H]1OC[C@H](CCl)O1)C(C)(C)CCC2	4587559	AZJNNJNKFBVVJR-AOLWHUPESA-N	298.854	4.520	50	40	CJGB	
O=C(CBr)c1cccc2c1ccc1ccccc12	1702446	WILJFYMOVYNGTC-UHFFFAOYSA-N	299.167	4.571	50	40	CJGB	
FS(F)(F)(F)(F)c1ccc2c(c1)CCCN2	110749773	NLCZWXCKFPWKBO-UHFFFAOYSA-N	259.243	4.702	50	40	CJGB	
O=C(Cl)c1ccc2nc(-c3ccc(Cl)cc3)oc2c1	70461571	QPTGKLYXQDEUTC-UHFFFAOYSA-N	292.121	4.527	50	40	CJGB	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@](C)(N=C=O)CCC[C@@]21C	4748156	YGZDEUBQXBJOEB-SLFFLAALSA-N	297.442	4.909	50	40	CJGB	
Fc1cccc(Oc2ccc(CBr)cc2)c1	59362104	BFIMPPAIHJQTTO-UHFFFAOYSA-N	281.124	4.513	50	40	CJGB	
CC(C)(C)[Si](C)(C)OCCC1=C[C@H]1C(F)(F)F	170013369	GKJOGCLGZBWADU-SNVBAGLBSA-N	266.379	4.517	50	40	CJGB	
Cc1cc(C=C(C#N)C#N)c(C)n1-c1cccc2ccccc12	7155022	FIKHJNUIIGTXGW-UHFFFAOYSA-N	297.361	4.678	50	40	CJGB	
F[C@H](Cl)C(F)(F)Sc1ccc(CCl)cc1	100502838	NQXFZFBEVDCFKD-QMMMGPOBSA-N	275.122	4.645	50	40	CJGB	
CC(C)Oc1ccc(/C=C(/C#N)c2ccccc2F)cc1	6256483	SFIPFJFXHHQARX-PTNGSMBKSA-N	281.330	4.677	50	40	CJGB	
CCOc1cc(/C=C/C#N)ccc1OCc1cccc(C)c1	409025536	WSXZNUPWLRYMML-VMPITWQZSA-N	293.366	4.510	50	40	CJGB	
O=[N+]([O-])c1ccc([C@@H](Cl)Cc2ccc(Cl)cc2)cc1	1666544	GJMHPTZEBBKVAH-AWEZNQCLSA-N	296.153	4.771	50	40	CJGB	
Cc1cccc(/C=C(\C#N)c2nc3ccccc3s2)c1	4498586	GUBGRSCMMHFJNS-GXDHUFHOSA-N	276.364	4.669	50	40	CJGB	
N#C/C(=C\C=C\c1ccccc1)c1ccc(Cl)cc1	33319154	DBLSUIBRQAEFNX-LHQXNBGVSA-N	265.743	4.960	50	40	CJGB	
N#C/C(=C\c1ccc(-c2ccc(C#N)cc2)o1)c1ccccc1	409023039	BQZVEJGSGVCRTN-LDADJPATSA-N	296.329	4.882	50	40	CJGB	
C=CCCCCCCCCC(=O)N/N=C\c1cccs1	5328844	FEOINXAXEVHASU-VKAVYKQESA-N	292.448	4.505	50	40	CJGB	
CC(C)(CCl)C(=O)c1ccc(-c2ccccc2)cc1	575357874	YMTFCNJJCZEUHM-UHFFFAOYSA-N	272.775	4.801	50	40	CJGB	
C[C@@H](Cl)c1oc2ccccc2c(=O)c1-c1ccccc1	95837018	FGYUTTLKVHYHPT-LLVKDONJSA-N	284.742	4.760	50	40	CJGB	
Cc1ccc(Sc2ccc(C=C(C#N)C#N)cc2)cc1	409233799	XKQJADCXQWYPFJ-UHFFFAOYSA-N	276.364	4.577	50	40	CJGB	
COc1ccccc1/C=C(/C#N)c1ccc2ccccc2c1	33759610	PFFXIHJMEASQTJ-UYRXBGFRSA-N	285.346	4.913	50	40	CJGB	
Cc1cc2c(cc1C)N(C(=O)[C@H](C)Cl)C(C)(C)C[C@@H]2C	536733	BIOZWIYFTRJTOV-STQMWFEESA-N	293.838	4.550	50	40	CJGB	
Cc1cc(SC#N)cc(C)c1NC(=O)Nc1ccccc1	501742	FPVNNDZXBKLYAC-UHFFFAOYSA-N	297.383	4.521	50	40	CJGB	
CC[C@@H](Cl)C(=O)c1ccc(Oc2ccccc2)cc1	231245928	KKZNTKFVKGGAST-OAHLLOKOSA-N	274.747	4.679	50	40	CJGB	
CC(C)(C#Cc1ccc(C(C)(C)C)cc1)O[Si](C)(C)C	575180636	SPNTVXOKQHUDDI-UHFFFAOYSA-N	288.507	4.966	50	40	CJGB	
Cc1ccc(/C=C(/C#N)c2cccc(Cl)c2)cc1[N+](=O)[O-]	408599185	PRXUGCDXCSDHGS-AUWJEWJLSA-N	298.729	4.621	50	40	CJGB	
CCO[P@](=O)(Cl)Cc1ccc(Cl)cc1Cl	110167401	BLGBWBNNFRQUIM-HNNXBMFYSA-N	287.510	4.962	50	40	CJGB	
CC(C)c1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1	12367932	TWIHSZAKIQLGOH-WJDWOHSUSA-N	287.366	4.750	50	40	CJGB	
Fc1ccc(Oc2ccccc2CBr)cc1	95215891	XUJBYRKTVQJVDD-UHFFFAOYSA-N	281.124	4.513	50	40	CJGB	
O=C(c1cccc(F)c1Cl)[C@H](Cl)c1ccccc1	165267917	ISZSWVGVVVDOTN-GFCCVEGCSA-N	283.129	4.642	50	40	CJGB	
Cc1cccc(Cl)c1C(=O)[C@H](Cl)c1ccccc1	575361797	MFFMRLQIKOKPTH-CQSZACIVSA-N	279.166	4.811	50	40	CJGB	
Cc1cc(/C=C(/C#N)c2ccccc2)c(C)n1-c1ccncc1	13546830	BMOBCLSTBQVEQJ-UYRXBGFRSA-N	299.377	4.553	50	40	CJGB	
CCCCn1c(CCCCl)nc2cccc(Cl)c21	225294383	BUQWZPXANKHPPM-UHFFFAOYSA-N	285.218	4.661	50	40	CJGB	
C[C@@]1(C(=O)Cl)CCC[C@H](c2ccc(Cl)cc2)C1	196281319	VPWDNBQQMMHNSF-SMDDNHRTSA-N	271.187	4.769	50	40	CJGB	
N#C/C(=C\c1c(F)cccc1Cl)c1nc2ccccc2o1	5100882	LWDOOUPYNQIGMR-CSKARUKUSA-N	298.704	4.684	50	40	CJGB	
CCCOc1ccc(/C=C(\C#N)c2ccc(OC)cc2)cc1	408581952	JZXWOZLUAKZCFG-GHRIWEEISA-N	293.366	4.548	50	40	CJGB	
ClCc1ccccc1-c1nc2cc(Cl)ccc2o1	41127364	JLUBKGUIDGUMCN-UHFFFAOYSA-N	278.138	4.887	50	40	CJGB	
CC(C)Oc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409392983	ONKOTOYBNSSUQF-YBEGLDIGSA-N	281.330	4.677	50	40	CJGB	
Cc1cc(C)c(C)c(C(=O)CCCCBr)c1C	575359035	PCKKNDDIIDVGHW-UHFFFAOYSA-N	297.236	4.668	50	40	CJGB	
O=[P@](Cl)(c1ccccc1)C12CC3CC(CC(C3)C1)C2	103041565	AUAXNPIHBLHFBI-IOZUWNBXSA-N	294.762	4.798	50	40	CJGB	
Fc1ccccc1-c1nc2ccc(CCl)cc2s1	73635088	XTEHPDAHTJLQLW-UHFFFAOYSA-N	277.751	4.841	50	40	CJGB	
CCN(CC)c1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1	209400631	MLVOHPFQSNGDMA-XMHGGMMESA-N	290.410	4.905	50	40	CJGB	
N#C/C(=C\c1cccc2ccccc12)c1ccc2c(c1)OCO2	409366746	XWGOGAHCQQKLJR-LICLKQGHSA-N	299.329	4.633	50	40	CJGB	
ClC[C@@H](Cl)Cn1c2ccccc2c2ccccc21	2559780	SJSRIMPBLBCLCK-LLVKDONJSA-N	278.182	4.641	50	40	CJGB	
COc1cccc(/C=C(/C#N)c2ccc3ccccc3c2)c1	408548609	JRUXZSYYHNOYBD-ODLFYWEKSA-N	285.346	4.913	50	40	CJGB	
COc1ccc(Cl)cc1C(=O)[C@H](Cl)c1ccccc1	127058036	GLBARMGPVKXHMP-CQSZACIVSA-N	295.165	4.511	50	40	CJGB	
ClCc1ccc(-c2nc3ccccc3s2)cc1	20384921	SJOXCOCWMVLHPK-UHFFFAOYSA-N	259.761	4.702	50	40	CJGB	
CCCCCCCCCCCCOC(=O)CCl	100075236	JPPYCWJDINILKY-UHFFFAOYSA-N	262.821	4.689	50	40	CJGB	
Cc1ccc(C(=O)[C@H](Cl)c2ccccc2)c(Cl)c1	235842516	OFVOFNDTPSKPJA-CQSZACIVSA-N	279.166	4.811	50	40	CJGB	
CCCCNCC[C@H](SS)c1ccc(Cl)cc1	31719644	ZLCAACGZBNPXMY-ZDUSSCGKSA-N	289.897	4.739	50	40	CJGB	
O=C(O)c1cnc2ccc(S(F)(F)(F)(F)F)cc2c1	110749802	KLSJNWBJQWCYDO-UHFFFAOYSA-N	299.220	4.590	50	40	CJGB	
Cc1ccsc1/C=C(/C#N)c1nc2ccccc2s1	33424521	VHEKHPGATFTCIT-FLIBITNWSA-N	282.393	4.730	50	40	CJGB	
Fc1ccc([C@@H](Cl)c2ccc(Cl)cc2)cc1	82437306	QTAHMFOVBVDJRU-ZDUSSCGKSA-N	255.119	4.807	50	40	CJGB	
Cc1cc(Cl)ccc1C(=O)[C@@H](Cl)c1ccccc1	235775555	RJQUJVBRKPRUBA-AWEZNQCLSA-N	279.166	4.811	50	40	CJGB	
CCOc1ccc(/C=C(/C#N)c2ccccc2)c(OCC)c1	409365754	RVPUSUHCXBBFGK-ATVHPVEESA-N	293.366	4.548	50	40	CJGB	
CCc1ccc(/C(C#N)=C\c2ccccc2Cl)cc1	17023374	HAHCFHNOAWEYOB-WJDWOHSUSA-N	267.759	4.967	50	40	CJGB	
Clc1ccccc1[C@@H](CBr)c1ccccc1	90627443	MZYKKUJWLVOMTP-ZDUSSCGKSA-N	295.607	4.867	50	40	CJGB	
COc1cc(C(=O)[C@H](Cl)c2ccccc2)ccc1Cl	575357968	PFMGFJOXYOXAEF-CQSZACIVSA-N	295.165	4.511	50	40	CJGB	
CCCCC/C(C=C(C#N)C#N)=C\c1ccccc1	8614515	XQOBTXSDVOTDQI-LFIBNONCSA-N	250.345	4.624	50	40	CJGB	
FC(F)(F)c1cc(/C=C/CCl)cc(C(F)(F)F)c1	83309503	PVILYZOZUWASSE-OWOJBTEDSA-N	288.618	4.976	50	40	CJGB	
O=C(Cl)c1ccc(-c2nc3ccccc3o2)cc1Cl	20154428	RCNRUBNQUNPIHK-UHFFFAOYSA-N	292.121	4.527	50	40	CJGB	
Clc1nc2ccccc2nc1[C@H](Cl)c1ccccc1	541018	YYKRZYISNIEYJK-CYBMUJFWSA-N	289.165	4.611	50	40	CJGB	
FC(F)(F)c1cc(/C=C\CCl)cc(C(F)(F)F)c1	199852469	PVILYZOZUWASSE-UPHRSURJSA-N	288.618	4.976	50	40	CJGB	
Cc1cc(C)c(CBr)c(OCC2CCCC2)c1	96526283	DUJWQXSYDQFKOU-UHFFFAOYSA-N	297.236	4.767	50	40	CJGB	
O=C(CCCCCl)c1cc(Cl)ccc1Cl	141669453	QLLZWQSPRGGNSK-UHFFFAOYSA-N	265.567	4.585	50	40	CJGB	
C1CSCCSS[C@H]2CCCC[C@H]2SC1	17217412	JEFHIEBTVCZJLN-MNOVXSKESA-N	280.549	4.549	50	40	CJGB	
CC(C)(CCl)c1ccc(C(C)(C)CCl)cc1	1587707	LBINGXVKLOJXHP-UHFFFAOYSA-N	259.220	4.719	50	40	CJGB	
ClCCCCn1c(-c2ccccc2)nc2ccccc21	16123498	KQJLSPNHYBUBCG-UHFFFAOYSA-N	284.790	4.722	50	40	CJGB	
N#C/C(=C/c1cccc(C(F)(F)F)c1)c1cccc(F)c1	409391941	KKMNWMNGHQDUEC-QPEQYQDCSA-N	291.247	4.909	50	40	CJGB	
CC1=CC(C)(C)N(C(=O)CCCCl)c2cc(C)ccc21	223239240	JZUXWMSLRILARB-UHFFFAOYSA-N	291.822	4.543	50	40	CJGB	
CC(C)COc1ccc(/C=C(\C#N)c2cccc(F)c2)cc1	1062456	MWTYDJAGBJWWMH-LICLKQGHSA-N	295.357	4.925	50	40	CJGB	
Cc1cc(C(=O)[C@H](Cl)c2ccccc2)ccc1Cl	138259678	ZFZWECUMVLQMGR-CQSZACIVSA-N	279.166	4.811	50	40	CJGB	
Cc1ccc2nc(C)c3c(c2c1)S[C@H](C(Cl)Cl)C3	290715	LJFROYBNMZZGIC-LBPRGKRZSA-N	298.238	4.672	50	40	CJGB	
Cc1sc(-c2ccccc2Cl)nc1CCl	38314114	DIWJBDZVWXYCPZ-UHFFFAOYSA-N	258.173	4.511	50	40	CJGB	
O=C(c1cccc(C(F)(F)F)c1)[C@H](Cl)c1ccccc1	149977036	ZCORSWIURWOKJT-CYBMUJFWSA-N	298.691	4.868	50	40	CJGB	
CCCCCCCCCCCC(=O)CBr	1671970	DZJPJSZORICTQT-UHFFFAOYSA-N	277.246	4.871	50	40	CJGB	
Cl[C@H](c1ccccc1)c1nnc(CCC2CCCC2)o1	37371082	WFGHFMXJSRNERO-OAHLLOKOSA-N	290.794	4.521	50	40	CJGB	in-vitro
CC(C)=CCCC1=CC[C@@H]([C@H]2OC[C@@H](CCl)O2)[C@@H](C)C1	102804257	WRVXVBPMFJFWOP-SVGFKBNWSA-N	298.854	4.686	50	40	CJGB	
CC[C@H](C)C(=O)/C(C#N)=C\c1ccc(OCCC(C)C)cc1	58390530	ZWHRTKFDUHMLTD-ZKMNFCBKSA-N	299.414	4.634	50	40	CJGB	
Cc1cc2nc(/C(C#N)=C/c3ccccc3C)[nH]c2cc1C	76539772	XRINFBNPXAVWLW-MHWRWJLKSA-N	287.366	4.552	50	40	CJGB	
Clc1ccccc1-c1ccc(CBr)cc1	95215819	AKKKBAAKKXGEQY-UHFFFAOYSA-N	281.580	4.902	50	40	CJGB	
N#C/C(=C/c1cccn1-c1ccccc1)c1ccccc1F	33653458	KJVFYCUOXTZICO-SQFISAMPSA-N	288.325	4.681	50	40	CJGB	
Cc1ccc2c(C(=O)Cl)cc(-c3ccccc3)nc2c1	223723026	HAZDPQOCRMDXMR-UHFFFAOYSA-N	281.742	4.589	50	40	CJGB	
C[C@H]1Cc2cc(/C=C(\C#N)c3ccc(Cl)cc3)ccc2O1	408710896	VITJBDGBGBXVIG-SEJMYLSOSA-N	295.769	4.728	50	40	CJGB	
O=C(CCCCCl)c1ccc(C(F)(F)F)c(Cl)c1	575360361	DJJHCLXTILFBHF-UHFFFAOYSA-N	299.119	4.951	50	40	CJGB	
Cc1cccc(Cl)c1C(=O)[C@@H](Cl)c1ccccc1	575361796	MFFMRLQIKOKPTH-AWEZNQCLSA-N	279.166	4.811	50	40	CJGB	
Cc1cccc2nc(-c3ccccc3)cc(C(=O)Cl)c12	199563729	QQELOMXNRGBSDO-UHFFFAOYSA-N	281.742	4.589	50	40	CJGB	
CCOc1ccccc1/C=C(/C#N)c1ccc(Cl)cc1	409345065	LHLLHWVSQUKKHH-PTNGSMBKSA-N	283.758	4.803	50	40	CJGB	
Cc1c(C)c(N=C=S)c(C(C)(C)C)c([N+](=O)[O-])c1C	162090	LQLDAXFXXOENFH-UHFFFAOYSA-N	278.377	4.552	50	40	CJGB	
Cc1ccc(/C=C(/C#N)c2nc3ccccc3s2)s1	33936247	IBUAUDBTMZHIJM-FLIBITNWSA-N	282.393	4.730	50	40	CJGB	
ClCC1c2ccccc2C(CCl)c2ccccc21	3159521	WMWKYSYUEVXTJR-UHFFFAOYSA-N	277.194	4.741	50	40	CJGB	
CC(=C\c1ccccc1)/C=C(\C#N)c1nc2ccccc2[nH]1	4476583	GWIODNLLWDIZDK-MHMBTURYSA-N	285.350	4.573	50	40	CJGB	
S=C=N[C@@H](c1ccccc1)c1ccc(Cl)cc1	144879129	STGKLOSCHUNYFY-AWEZNQCLSA-N	259.761	4.532	50	40	CJGB	
ClC[C@@H](Cl)CCCCC[C@H](Cl)CCl	100369902	XYOZQZZVJXSSML-IUCAKERBSA-N	266.039	4.629	50	40	CJGB	
CCOc1ccc(/C=C(/C#N)c2cccc(Cl)c2)cc1	12367922	IIUQXDPIUTXASD-GDNBJRDFSA-N	283.758	4.803	50	40	CJGB	
ClP(Cl)c1ccc(P(Cl)Cl)cc1	103600480	DEHQZYHUJQNOJO-UHFFFAOYSA-N	279.858	4.516	50	40	CJGB	
COc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1Cl	409390277	DUVPCBGWCLWRQT-QPEQYQDCSA-N	287.721	4.552	50	40	CJGB	
Cc1ccc(Cl)cc1C#CC(C)(C)O[Si](C)(C)C	575180615	HIXCLKIYGPXMJA-UHFFFAOYSA-N	280.871	4.630	50	40	CJGB	
CC(C)c1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1	575358523	OZSPBZWKJKBDQM-INIZCTEOSA-N	272.775	4.973	50	40	CJGB	
CC[C@@H](C)C(=O)/C(C#N)=C\c1ccc(OCCC(C)C)cc1	58390528	ZWHRTKFDUHMLTD-UHVIJJLKSA-N	299.414	4.634	50	40	CJGB	
O=C(CCCCCl)c1cc(C(F)(F)F)ccc1Cl	575360461	HOSVOQXWGXRNCZ-UHFFFAOYSA-N	299.119	4.951	50	40	CJGB	
COc1ccc(/C=C(/C#N)c2ccccc2F)cc1Cl	33731990	YKVZDOQTRWJWMO-WQLSENKSSA-N	287.721	4.552	50	40	CJGB	
CCCCCCCCCCCC/C=C\[C@@H]1CC(=O)OC1=O	100014744	URVNZJUYUMEJFZ-OMACXJQVSA-N	294.435	4.943	50	40	CJGB	
Fc1ccc([C@@]2(CCl)O[C@H]2c2ccccc2Cl)cc1	22008087	GWTYLEOASXQERM-LSDHHAIUSA-N	297.156	4.685	50	40	CJGB	
CC(C)(C)c1ccc([P@](=O)(Cl)C(C)(C)C)cc1	104128646	JHIPPMDEVDGPLE-QGZVFWFLSA-N	272.756	4.925	50	40	CJGB	
CC(C)(C)[Si](C)(C)OCCC1=C[C@@H]1C(F)(F)F	170013366	GKJOGCLGZBWADU-JTQLQIEISA-N	266.379	4.517	50	40	CJGB	
Cc1cc(C(=O)[C@@H](C)Cl)c(C)n1-c1ccc(Cl)cc1	3300995	SZZNSTBJQWYDFH-SNVBAGLBSA-N	296.197	4.558	50	40	CJGB	
CCCCCCCCCCC(=O)N/N=C/c1cccs1	2740503	SLIFHFKCWUWDMU-SAPNQHFASA-N	294.464	4.729	50	40	CJGB	
FS(F)(F)(F)(F)c1ccc(Br)cn1	263620192	VDOYCSUTPYAKEQ-UHFFFAOYSA-N	284.047	4.502	50	40	CJGB	
C#CCn1c(C)c(/C=C(\C#N)c2ccccc2)c2ccccc21	409366695	XMSMLUBDNSIVFE-NBVRZTHBSA-N	296.373	4.647	50	40	CJGB	
C[C@H]1CC2=C(C[C@H]1[C@H]1OC[C@H](CCl)O1)C(C)(C)CCC2	101105767	AZJNNJNKFBVVJR-ZIEJDFEHSA-N	298.854	4.520	50	40	CJGB	
O=C(c1ccc(C(F)(F)F)cc1)[C@H](Cl)c1ccccc1	211913107	GLJGZRRRPSDRCQ-CYBMUJFWSA-N	298.691	4.868	50	40	CJGB	
CCCCCCc1ccc(C(=O)[C@H](C)Cl)cc1	3319112	KFORDALUOQQUQW-LBPRGKRZSA-N	252.785	4.619	50	40	CJGB	
C=C(O[Si](C)(C)C)c1cc(Cl)cc(Cl)c1	230490034	AFPAMNWEKXFBTQ-UHFFFAOYSA-N	261.224	4.816	50	40	CJGB	
CCCCCCCN(C(=O)CCl)c1cccc(C)c1	1903842	CXTUMFRDQUSBHQ-UHFFFAOYSA-N	281.827	4.537	50	40	CJGB	
CCCCn1c([C@H](C)Cl)nc2cccc(Cl)c21	36909378	FTIRLEFADYXQOF-VIFPVBQESA-N	271.191	4.790	50	40	CJGB	
O=C(O)c1ccnc2cc(S(F)(F)(F)(F)F)ccc12	110749819	BCERLWZSVHQVQX-UHFFFAOYSA-N	299.220	4.590	50	40	CJGB	
Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CCCCl	223240244	ALKYIAXCBUQMLE-CYBMUJFWSA-N	293.838	4.633	50	40	CJGB	
Cc1ccc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)cc1	34766159	XKUBIONXPWHPNX-MHWRWJLKSA-N	287.366	4.552	50	40	CJGB	
Fc1ccc([C@H](Cl)c2ccc(Cl)cc2)cc1	82437304	QTAHMFOVBVDJRU-CYBMUJFWSA-N	255.119	4.807	50	40	CJGB	
CC1=C[C@@H]2[C@H](C(C)C)CC[C@@](C)(N=C=S)[C@H]2CC1	205225955	SRYJMNDTUAKSRD-XUWVNRHRSA-N	263.450	4.886	50	40	CJGB	biogenic,in-vitro
CC(C)(C)C(=O)/C(C#N)=C/c1cccc(Cl)c1Cl	2561701	BNQAZLJFKXVZIK-JXMROGBWSA-N	282.170	4.516	50	40	CJGB	
Cc1cc(C)cc(Oc2ccccc2CBr)c1	95215807	UXCHJAOWBKCGSK-UHFFFAOYSA-N	291.188	4.991	50	40	CJGB	
N#C/C(=C/c1cccs1)c1ccc2ccccc2c1	408547859	AJUVJCDSKSHMTQ-WJDWOHSUSA-N	261.349	4.965	50	40	CJGB	
O=C(CCCCl)c1ccc(SC(F)(F)F)cc1	575361006	MUFXKDFKQPZFQC-UHFFFAOYSA-N	282.714	4.500	50	40	CJGB	
C[C@]1(C(=O)Cl)CCC[C@H](c2ccc(Cl)cc2)C1	196281311	VPWDNBQQMMHNSF-FZMZJTMJSA-N	271.187	4.769	50	40	CJGB	
C1CSCCSS[C@@H]2CCCC[C@H]2SC1	5566934	JEFHIEBTVCZJLN-GHMZBOCLSA-N	280.549	4.549	50	40	CJGB	
CCCc1ccc([C@H](Br)C2CCC2)cc1	71098973	VXYJCTRGJLKQIC-CQSZACIVSA-N	267.210	4.875	50	40	CJGB	
N#C/C(=C/c1ccc(N2CCCC2)o1)c1ccc(Cl)cc1	15227022	MBSAUGRWRVMPDB-KAMYIIQDSA-N	298.773	4.597	50	40	CJGB	
COc1ccc(/C=C/C=C(\C#N)c2ccc(Cl)cc2)cc1	2848294	FETJJWJRLDRGDW-PCSFBJKQSA-N	295.769	4.969	50	40	CJGB	
Clc1ccc(SSc2ccc(Cl)cn2)nc1	1648618	DFGGXLBUSVZAKE-UHFFFAOYSA-N	289.212	4.583	50	40	CJGB	
O=C(O)c1cc(S(F)(F)(F)(F)F)ccc1Cl	97976195	KNKMPGVWOPIPMH-UHFFFAOYSA-N	282.617	4.696	50	40	CJGB	
Cc1ccc(C(=O)CCCCCl)c2ccccc12	575358813	SHJCQMKTYDRBDO-UHFFFAOYSA-N	260.764	4.740	50	40	CJGB	
Cc1cc(Cl)ccc1-c1ccc(/C=C/C(=O)Cl)o1	45954226	MWMAYSZKIZVMBI-QPJJXVBHSA-N	281.138	4.687	50	40	CJGB	
CN(C)c1ccc(/N=N/c2ccc(C(=O)Cl)cc2)cc1	18030993	WXFLCZCPUXDOOT-ISLYRVAYSA-N	287.750	4.547	50	40	CJGB	
Cc1cc(/C=C(\C#N)c2ccccc2)c(C)n1-c1ccncc1	4688380	BMOBCLSTBQVEQJ-CPNJWEJPSA-N	299.377	4.553	50	40	CJGB	
Cc1cc(C(=O)CCl)c(C)n1-c1cccc(C(C)C)c1	20285368	KIGZAQYTZMZOSP-UHFFFAOYSA-N	289.806	4.639	50	40	CJGB	
Cc1ccc2c(c1)N(C(=O)CCCCl)C(C)(C)C[C@@H]2C	223240039	HSVBGTXWBXLCHA-ZDUSSCGKSA-N	293.838	4.633	50	40	CJGB	
Cc1cc(Cl)ccc1C(=O)[C@H](Cl)c1ccccc1	235777290	RJQUJVBRKPRUBA-CQSZACIVSA-N	279.166	4.811	50	40	CJGB	
Cc1ccc(Cl)c(C(=O)[C@H](Cl)c2ccccc2)c1	575361505	MKJOZLJLZCKONF-CQSZACIVSA-N	279.166	4.811	50	40	CJGB	
CC(C)COc1ccc(/C=C(/C#N)c2ccccc2F)cc1	33616942	RWIQWTFCRLFCOU-WJDWOHSUSA-N	295.357	4.925	50	40	CJGB	
N#C/C(=C\c1c[nH]c2ccccc12)c1nc(C2CC2)cs1	5445662	AIQWAGRJRVTPHQ-KPKJPENVSA-N	291.379	4.566	50	40	CJGB	
CCCCC[C@@H](Cl)CC(Cl)(Cl)Cl	95887518	LQGHONGVQHTQDU-SSDOTTSWSA-N	252.012	4.934	50	40	CJGB	
N#C/C=C/c1ccc(OCc2ccccc2F)c(Cl)c1	33857144	NBIWYBFGBAFZPZ-ONEGZZNKSA-N	287.721	4.595	50	40	CJGB	
COc1ccc(/C=C(\C#N)c2c(F)cccc2Cl)cc1	3311631	ATNFJGVLEAINAW-FMIVXFBMSA-N	287.721	4.552	50	40	CJGB	
CCOc1ccccc1/C=C(/C#N)c1cccc(Cl)c1	12367921	GFIRXTPVEZAUPP-GDNBJRDFSA-N	283.758	4.803	50	40	CJGB	
Cc1cc(/C=C(/C#N)c2cccc(Cl)c2)cc(C)c1O	107679295	CCVPCTVBZMQEIN-NVNXTCNLSA-N	283.758	4.727	50	40	CJGB	
Clc1ccc(P(Cl)c2ccc(Cl)cc2)cc1	60206701	UISLTICQIVPVGS-UHFFFAOYSA-N	289.529	4.580	50	40	CJGB	
N#C/C(=C/c1cccc(Br)c1)c1ccccc1	195781650	UUHFNNNNMHRVMV-ZROIWOOFSA-N	284.156	4.513	50	40	CJGB	
Cc1c2ccccc2c(C=C(C#N)C#N)c2ccccc12	39557471	ZBGOXMDONKSHJS-UHFFFAOYSA-N	268.319	4.732	50	40	CJGB	
O=C(Cl)c1cccc(OCc2cccc3ccccc23)c1	163685981	YAWNMDOVODPTKX-UHFFFAOYSA-N	296.753	4.798	50	40	CJGB	
N#C/C(=C/c1ccc(-c2ccccc2C#N)o1)c1ccccc1	409366070	SMOXEVRWLSSJIV-ATVHPVEESA-N	296.329	4.882	50	40	CJGB	
Cc1cc(C)c(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c(C)c1	6201305	XOHOYUBMQSLUMI-YBEGLDIGSA-N	292.338	4.584	50	40	CJGB	
C1CSCCSS[C@H]2CCCC[C@@H]2SC1	16958218	JEFHIEBTVCZJLN-QWRGUYRKSA-N	280.549	4.549	50	40	CJGB	
Cc1c(/C=C(\C#N)c2ccc(F)cc2)c2ccccc2n1C	59248149	VQZIQLXQAUMVCA-RVDMUPIBSA-N	290.341	4.690	50	40	CJGB	
ClC[C@@H](Cl)c1cccc([C@@H](Cl)CCl)c1	68563775	GXRYOLLYJCEHFT-AOOOYVTPSA-N	272.002	4.724	50	40	CJGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)c1ccc(Cl)cc1	408783134	LHKWIUNZZUVSTP-GHXNOFRVSA-N	290.149	4.763	50	40	CJGB	
Cc1ccc2oc(-c3ccc(CCl)cc3)nc2c1	37746496	GISFVZAWWLPIJD-UHFFFAOYSA-N	257.720	4.542	50	40	CJGB	
N#C/C(=C\c1ccc(N2CCCCC2)cc1)c1ccccc1	84669585	MXNVLRLCCZYEGL-XDJHFCHBSA-N	288.394	4.741	50	40	CJGB	
N#C/C(=C/c1ccco1)c1nc(-c2ccc(F)cc2)cs1	3997968	FKPQIBDANYVCJR-WQLSENKSSA-N	296.326	4.606	50	40	CJGB	
Cc1ccc(/C(C#N)=C/c2ccc(Br)cc2)cc1	560231	BVDGLCOMLQBMRZ-XNTDXEJSSA-N	298.183	4.822	50	40	CJGB	
CCCOc1ccccc1/C=C(\C#N)c1ccc(C)cc1	408578785	AVOANNAYNGWGAK-QGOAFFKASA-N	277.367	4.848	50	40	CJGB	
Cc1nc2c(C)cccc2c2c1C[C@H](C(Cl)Cl)S2	79796	LWXIOUAVEWTLTF-LLVKDONJSA-N	298.238	4.672	50	40	CJGB	
S=C(Cl)Oc1c(Cl)cc(Cl)cc1Cl	389750	KCUPMEKDPZGHOL-UHFFFAOYSA-N	275.971	4.549	50	40	CJGB	
C[C@@H](Cl)Oc1c(Cl)cc(Cl)cc1Cl	22114285	HZJFPTQQHOABHZ-BYPYZUCNSA-N	259.947	4.610	50	40	CJGB	
CC1=CC(C)(C)N(C(=O)CCCCl)c2ccc(C)cc21	223239323	OAMBOXGYVLURDA-UHFFFAOYSA-N	291.822	4.543	50	40	CJGB	
N#C/C(=C\c1cccn1-c1ccccc1)c1ccccc1	4738842	QJSLYJYYJWPEMZ-SAPNQHFASA-N	270.335	4.541	50	40	CJGB	
O=C(c1ccc(Cl)cc1F)[C@H](Cl)c1ccccc1	127033628	LEVMJURTYPELJC-CYBMUJFWSA-N	283.129	4.642	50	40	CJGB	
CC(C)(CCl)C(=O)c1ccc(Cl)c(C(F)(F)F)c1	575361003	MJZMDPXWZYBDIW-UHFFFAOYSA-N	299.119	4.807	50	40	CJGB	
N#C/C(=C\c1ccc2ccccc2c1)C(=O)c1ccccc1	5810745	TZCBIHHGIIGHTO-CPNJWEJPSA-N	283.330	4.630	50	40	CJGB	
CC[C@H](Cl)C(=O)c1cc(C(F)(F)F)ccc1Cl	575360319	CKBNYJSPYHIYCC-QMMMGPOBSA-N	285.092	4.559	50	40	CJGB	
N#C/C(=C/c1c[nH]c2ccccc12)c1ccc(Cl)cc1	495871	ILUSCNUWLWVEQE-LCYFTJDESA-N	278.742	4.885	50	40	CJGB	
CC(C)(C)C(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl	139632	AQOVBEOIHCKZCS-UXBLZVDNSA-N	282.170	4.516	50	40	CJGB	
C[C@H](Cl)C(=O)c1cc2ccccc2c2ccccc12	39022982	BUSRBHRAAYVPFE-NSHDSACASA-N	268.743	4.803	50	40	CJGB	
ClC[C@H](Cl)CCCCC[C@@H](Cl)CCl	2539163	XYOZQZZVJXSSML-RKDXNWHRSA-N	266.039	4.629	50	40	CJGB	
CC(C)c1cccc(N(CC2CCCC2)C(=O)CCl)c1	199757758	BYBKGEWSBJZPPF-UHFFFAOYSA-N	293.838	4.572	50	40	CJGB	
CCCCCCCCCCC[C@@H]1OC[C@H](CCl)O1	1679872	XHHBTHUXEBEKNJ-LSDHHAIUSA-N	276.848	4.888	50	40	CJGB	
N#C/C(=C/c1cccc(C(F)(F)F)c1)c1ccccc1F	33623052	HLELPQOQEXJGGL-WQLSENKSSA-N	291.247	4.909	50	40	CJGB	
CCc1ccccc1/N=N\C(=O)NNc1ccccc1CC	104311268	LXLHPCCZZSVGIA-VZCXRCSSSA-N	296.374	4.632	50	40	CJGB	
Fc1c(CCl)c(F)c(C(F)(F)F)c(F)c1CCl	2525772	WBEUUUFAEGUGOA-UHFFFAOYSA-N	297.025	4.600	50	40	CJGB	
Cc1cc(SSc2cc(C)oc2C)c(C)o1	32302477	JDWCALSZHJBMIQ-UHFFFAOYSA-N	254.376	4.906	50	40	CJGB	endogenous,in-man
Cc1ccccc1/C=C(\C#N)c1ccc(Br)cc1	408579823	JZKIXHHBKZURAV-XNTDXEJSSA-N	298.183	4.822	50	40	CJGB	
CC[C@@H](Cl)C(=O)c1ccc(C(F)(F)F)cc1Cl	575361553	QTNOVMVLSZRFOT-MRVPVSSYSA-N	285.092	4.559	50	40	CJGB	
CC(C)c1ccccc1C(=O)[C@@H](Cl)c1ccccc1	575357491	NKEJMRAHXNEMRE-INIZCTEOSA-N	272.775	4.973	50	40	CJGB	
CC(C)(C)[Si](C)(C)O[C@H]1CCCc2ccoc21	195827974	NVGWFXXYLNOILA-LBPRGKRZSA-N	252.430	4.679	50	40	CJGB	
C[Si](C)(C)O[C@@](CCl)(c1ccccc1)C(F)(F)F	223064077	ZPXBDLQDVDETQS-NSHDSACASA-N	296.792	4.535	50	40	CJGB	
Cc1ccc(COc2ccc(C(=O)Cl)cc2Cl)cc1	217706905	VFMVUDJCDGJZDJ-UHFFFAOYSA-N	295.165	4.606	50	40	CJGB	
CC[C@H](Cl)C(=O)c1ccccc1-c1ccccc1	575357367	AYRFZPKBZVOUHK-HNNXBMFYSA-N	258.748	4.554	50	40	CJGB	
N#C/C(=C/c1ccc(Cl)cc1)c1cccc(F)c1	409390458	FNCWHJOERXDGIY-JYRVWZFOSA-N	257.695	4.543	50	40	CJGB	
C[C@H](Cl)CN(C[C@H](C)Cl)c1ccc2ccccc2c1	1557969	OZUPARBDGKYACE-STQMWFEESA-N	296.241	4.901	50	40	CJGB	
O=C(c1ccccc1Cl)[C@H](Cl)c1ccccc1	126961214	CYXYPLCUPGQOIM-CYBMUJFWSA-N	265.139	4.503	50	40	CJGB	
O=C(c1cc(Cl)c(Cl)cc1Cl)C(Cl)Cl	2039775	WKJXVVFAALGBOH-UHFFFAOYSA-N	292.376	4.633	50	40	CJGB	
N#C/C(=C\c1cccc(F)c1)c1ccc(Cl)cc1	3309616	RKLYNPLGZOTCHN-MDWZMJQESA-N	257.695	4.543	50	40	CJGB	
CCn1c2ccccc2c2cc(N=C=S)ccc21	3885140	ZDIOYNRRDHVBJM-UHFFFAOYSA-N	252.342	4.549	50	40	CJGB	
N#C/C(=C(\Nc1ccccc1)C(F)(F)F)c1ccccc1	96171762	RFIHRRXKXNQNMH-CCEZHUSRSA-N	288.272	4.596	50	40	CJGB	
F[C@@H](Cl)C(F)(F)Sc1ccc(CCl)cc1	2540191	NQXFZFBEVDCFKD-MRVPVSSYSA-N	275.122	4.645	50	40	CJGB	
CCP(=S)(CC)Nc1cccc(C(C)(C)C)c1	163015	QUDOFEXHWJRBGV-UHFFFAOYSA-N	269.394	4.830	50	40	CJGB	
CCCCNC(C)(C)[C@H](SS)c1cccs1	31719537	YXYPLPWGVYQASZ-LLVKDONJSA-N	275.508	4.536	50	40	CJGB	
Fc1ccc(Oc2ccc(CBr)cc2)cc1	71790012	OHSPHQZETPMLQY-UHFFFAOYSA-N	281.124	4.513	50	40	CJGB	
O=C(CCCCl)c1ccccc1-c1ccccc1	575357812	RRELIOSWNZBGHO-UHFFFAOYSA-N	258.748	4.555	50	40	CJGB	
CC(C)c1ccccc1C(=O)[C@H](Cl)c1ccccc1	575357494	NKEJMRAHXNEMRE-MRXNPFEDSA-N	272.775	4.973	50	40	CJGB	
O=C(CCCCCCCl)c1ccc(Cl)cc1	43210696	HDQMGNGNUMRNRC-UHFFFAOYSA-N	259.176	4.712	50	40	CJGB	
ClCc1ccc(Oc2ccccc2)c(CCl)c1	2572203	CFRJWNYIFZUAOW-UHFFFAOYSA-N	267.155	4.957	50	40	CJGB	
Cc1ccc([C@@H](Br)C2CCC2)c(C)c1	71096782	PGJPJWNLQZAMHQ-ZDUSSCGKSA-N	253.183	4.540	50	40	CJGB	
N#C/C(=C\c1cc(Cl)ccc1O)c1ccc(Cl)cc1	408579837	KGMKSZJCZIXCMX-KPKJPENVSA-N	290.149	4.763	50	40	CJGB	
N#C/C(=C/c1cccs1)c1ccc(Br)cc1	408534613	WEKVJMTVCCPVMS-FLIBITNWSA-N	290.185	4.575	50	40	CJGB	
O=C(c1ccc(Cl)cc1)[C@H](Cl)c1ccccc1	127000223	CGEPUDWGVASWAM-CYBMUJFWSA-N	265.139	4.503	50	40	CJGB	
O=C(c1ccc(F)cc1Cl)[C@@H](Cl)c1ccccc1	127001158	QACZJSYBJKUVGA-ZDUSSCGKSA-N	283.129	4.642	50	40	CJGB	
N#C/C(=C/c1ccc(Cl)s1)c1ccc(F)cc1	408966701	NQOBETLKYLJVRZ-YFHOEESVSA-N	263.724	4.605	50	40	CJGB	
C=CCn1cc(/C=C(/C#N)c2ccccc2)c2ccccc21	409364612	ODGSFAORMJYIBF-LGMDPLHJSA-N	284.362	4.891	50	40	CJGB	
ClCc1ccc(CCc2ccc(CCl)cc2)cc1	1699473	CHSOWRCULULXEF-UHFFFAOYSA-N	279.210	4.949	50	40	CJGB	
COc1cc(C(=O)CCCCCl)c(Cl)cc1Cl	575361517	ODPKLEMZRVLLQS-UHFFFAOYSA-N	295.593	4.594	50	40	CJGB	
O=C(Cl)c1cc(-c2ccccc2)c(C(F)(F)F)s1	4289146	MSBBSNNRGFMNHU-UHFFFAOYSA-N	290.693	4.813	50	40	CJGB	
CC(/C=C/C=C(\C)c1ccc2ccccc2c1)=C\C=O	71789086	GBASODXOAFMONY-LRRDXXHWSA-N	262.352	4.945	50	40	CJGB	
C[C@]1(/C=C\Cl)C[C@@](C)(Cl)[C@H](Cl)C[C@@H]1Cl	104243855	UIRLQTKDEMKKKG-RMZCAGADSA-N	276.034	4.751	50	40	CJGB	
O=C(O)c1ccc2ccc(S(F)(F)(F)(F)F)cc2n1	110749849	ZDQNWLCUNZFJQB-UHFFFAOYSA-N	299.220	4.590	50	40	CJGB	
Cc1cc(/C=C(/C#N)c2ccccc2)c(C)n1-c1cccnc1	13798710	VYRBMCIUTGUZHE-UNOMPAQXSA-N	299.377	4.553	50	40	CJGB	
Cc1ccc2nc3c(c(C)c2c1)C[C@@H](C(Cl)Cl)S3	497286	YHRBKHCFOVADDA-LBPRGKRZSA-N	298.238	4.672	50	40	CJGB	
CCCCC/C(C=C(C#N)C#N)=C/c1ccccc1	1706690	XQOBTXSDVOTDQI-WJDWOHSUSA-N	250.345	4.624	50	40	CJGB	
Fc1ccc([C@@]2(CCl)O[C@@H]2c2ccccc2Cl)cc1	22008078	GWTYLEOASXQERM-HUUCEWRRSA-N	297.156	4.685	50	40	CJGB	
N#C/C(=C/c1c[nH]c2ccccc12)c1nc(C2CC2)cs1	5685485	AIQWAGRJRVTPHQ-GHXNOFRVSA-N	291.379	4.566	50	40	CJGB	
CCCCCCCCCCCCO[P@@](=O)(O)F	104261939	ZCNHNWPHEXSBQS-UHFFFAOYSA-N	268.309	4.994	50	40	CJGB	
CC(C)c1ccc(C(=O)CCCCBr)cc1	382673842	HXHVGZHCSIRVJA-UHFFFAOYSA-N	283.209	4.558	50	40	CJGB	
ClCCCOc1c(Cl)cc(Cl)cc1Cl	1597123	HFDUAEWRENZJJL-UHFFFAOYSA-N	273.974	4.655	50	40	CJGB	
Fc1ccc([C@]2(CCl)O[C@@H]2c2ccccc2Cl)cc1	22008083	GWTYLEOASXQERM-CABCVRRESA-N	297.156	4.685	50	40	CJGB	
CC(C)c1ccc(C(=O)[C@@H](C)Cl)c(C(C)C)c1	3319130	WUCJYJOSSJSMQN-LLVKDONJSA-N	252.785	4.743	50	40	CJGB	
ClCc1cc(Cl)cc2c1O[C@@H](c1ccccc1)OC2	9477686	LTQPRHNCZQSHRA-HNNXBMFYSA-N	295.165	4.687	50	40	CJGB	
CCCCCCCC/C=N/NC(=O)c1c[nH]c2ccccc12	97965346	LCVIBLKHMCHXEM-DEDYPNTBSA-N	299.418	4.634	50	40	CJGB	
CC(C)c1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	126987957	GIAQQRXOUCOOCX-MRXNPFEDSA-N	272.775	4.973	50	40	CJGB	
Cc1cccc2c1N(C(=O)CCCCl)C(C)(C)C[C@@H]2C	223240324	CIKXOVICPYMUMA-ZDUSSCGKSA-N	293.838	4.633	50	40	CJGB	
O=C(c1cc(F)ccc1Cl)[C@H](Cl)c1ccccc1	311113641	SGTJORXNWOUDQE-CYBMUJFWSA-N	283.129	4.642	50	40	CJGB	
CCCCc1ccc(-c2cnc([C@H](C)Cl)o2)cc1	72207528	FICIOZMRZNTTRL-NSHDSACASA-N	263.768	4.984	50	40	CJGB	
Cc1ccc(/C=C(\C#N)Sc2nc3ccccc3[nH]2)cc1	408598440	ALAKBEMJIOBYRF-GXDHUFHOSA-N	291.379	4.528	50	40	CJGB	
CCc1ccc(/C(C#N)=C\C=C/c2ccccc2)cc1	8642233	RRVXLROTKAZPSF-HIELQDAGSA-N	259.352	4.869	50	40	CJGB	
O=C(CCCCCCl)c1ccc(Cl)cc1Cl	43212751	KTWHGCVIZDTKIA-UHFFFAOYSA-N	279.594	4.975	50	40	CJGB	
C[C@@H](Cl)c1ncc(-c2ccc3c(c2)CCCC3)o1	72207534	XDJXKSLUYBQDJU-SNVBAGLBSA-N	261.752	4.520	50	40	CJGB	
CC(C)CCOc1ccc(/C=C(\C#N)C(=O)C(C)(C)C)cc1	3266745	HVPBVYZFUCSMLO-FOWTUZBSSA-N	299.414	4.634	50	40	CJGB	
N#C/C(=C/c1ccccc1Cl)c1cccc(F)c1	409392089	KUHOOQBINJSUMW-JYRVWZFOSA-N	257.695	4.543	50	40	CJGB	
CC(=O)c1cc(F)cc(S(F)(F)(F)(F)F)c1	97949950	XABWPYOWUIIPAB-UHFFFAOYSA-N	264.190	4.686	50	40	CJGB	
CSc1ccccc1C(=O)[C@H](Cl)c1ccccc1	126965932	WZHDYKMQUVABJU-CQSZACIVSA-N	276.788	4.571	50	40	CJGB	
N#CSc1ccc(Nc2ccc(SC#N)cc2)cc1	1666825	DMKMFHSGKUDHOD-UHFFFAOYSA-N	283.381	4.577	50	40	CJGB	
COc1ccc(Cl)cc1C(=O)[C@@H](Cl)c1ccccc1	127058273	GLBARMGPVKXHMP-AWEZNQCLSA-N	295.165	4.511	50	40	CJGB	
COc1ccc(C(=O)[C@H](Cl)c2ccccc2)c(Cl)c1	575360419	GVPKRYYCSOHNJK-CQSZACIVSA-N	295.165	4.511	50	40	CJGB	
Cc1cc(C)c(C#CC(C)(C)O[Si](C)(C)C)cc1C	575180722	QOTGYZQSUQOGGF-UHFFFAOYSA-N	274.480	4.593	50	40	CJGB	
O=C(CCCCl)c1ccc(Cl)c(C(F)(F)F)c1	575361158	SNWMSRLQQBLDFB-UHFFFAOYSA-N	285.092	4.561	50	40	CJGB	
Cc1cc(/C=C(\C#N)c2ccccc2)c(C)n1-c1cccnc1	509530	VYRBMCIUTGUZHE-XDHOZWIPSA-N	299.377	4.553	50	40	CJGB	
CC(C)c1ccc(C(=O)CCCCCBr)cc1	575358321	GWKKIKPEGKHFQI-UHFFFAOYSA-N	297.236	4.948	50	40	CJGB	
Clc1cccc([C@@H](CBr)c2ccccc2)c1	90627439	STYAQVJVPDKLKA-AWEZNQCLSA-N	295.607	4.867	50	40	CJGB	
CSc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	127044709	NTDJCCWXEVNZEP-AWEZNQCLSA-N	276.788	4.571	50	40	CJGB	
Cc1ccc(/C(C#N)=C/c2ccc(N3CCCC3)cc2)cc1	209492486	XAECTMHTAZYAOH-XMHGGMMESA-N	288.394	4.659	50	40	CJGB	
N#CCc1ccc(S(F)(F)(F)(F)F)cc1F	97950013	YRJOIBSIPPXZHU-UHFFFAOYSA-N	261.190	4.549	50	40	CJGB	
N#CC(C#N)=Cc1ccc(Sc2ccc(Cl)cc2)cc1	409076378	BASLHRPPAXQESE-UHFFFAOYSA-N	296.782	4.922	50	40	CJGB	
CCOc1cc(/C=C(/C#N)c2ccccc2)cc(Cl)c1O	409365637	RDIPKDBDAUOJFO-ZSOIEALJSA-N	299.757	4.508	50	40	CJGB	
C/C(C=O)=C\c1ccc(-c2ccc(Cl)cc2Cl)o1	8729318	BCBHFNLUECRZOD-RMKNXTFCSA-N	281.138	4.856	50	40	CJGB	
CCC(CC)C(=O)/C(C#N)=C\c1ccc2ccccc2c1	58298105	ZFKDIOATUUXKDI-PDGQHHTCSA-N	277.367	4.752	50	40	CJGB	
O=C(Cl)c1ccc2ccc3cccc4ccc1c2c34	39172508	FNRNHFMKSCPBDA-UHFFFAOYSA-N	264.711	4.963	50	40	CJGB	
C/C=C/C=N\NC(=O)CCCCCCCCCCC	104164065	JQSFAFLDXXTCNT-DQWOJMMFSA-N	266.429	4.585	50	40	CJGB	
CCSc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	575357295	FGXIJBBICVNSNO-OAHLLOKOSA-N	290.815	4.961	50	40	CJGB	
Cc1cc2nc(/C(C#N)=C/C=C\c3ccccc3)[nH]c2cc1C	16284157	ZNGBQNFBPGZXRW-KGONRHBGSA-N	299.377	4.800	50	40	CJGB	
CCCCCCCCCCC[C@@H](Br)C(=O)O	103629523	OYAABNNKUCAHEE-GFCCVEGCSA-N	293.245	4.755	50	40	CJGB	
O=C(O)/C=C/c1ccc(S(F)(F)(F)(F)F)cc1F	97949993	ICENTUPDUJFMBS-DUXPYHPUSA-N	292.200	4.581	50	40	CJGB	
CC(C)(C)[Si](C)(C)O[C@@](C)(CC=O)C1CCCCC1	536948765	RESGFMPWEPLFLX-INIZCTEOSA-N	284.516	4.936	50	40	CJGB	
O=C(c1ccc(F)c(Cl)c1)[C@H](Cl)c1ccccc1	212504318	BGCBBEHUGORFTG-CYBMUJFWSA-N	283.129	4.642	50	40	CJGB	
ClCCN1c2ccccc2Sc2ccccc21	1684065	QAILPAXNHSERDB-UHFFFAOYSA-N	261.777	4.528	50	40	CJGB	
CC(C)c1ccc(NC(=O)c2ccc(CCl)cc2)cc1	37343058	SWYVLBQCVKBEQU-UHFFFAOYSA-N	287.790	4.801	50	40	CJGB	
Cc1ccc(/C(C#N)=C/c2c[nH]c3ccccc23)cc1	560318	UFFFDKVWEQSGSB-XNTDXEJSSA-N	258.324	4.541	50	40	CJGB	
FC(F)(F)c1cccc([C@@H](Cl)C(F)(F)F)c1	1686412	HUVYAZUJSCPDLU-SSDOTTSWSA-N	262.580	4.548	50	40	CJGB	
CCCCCCCCCCC[C@@H]1OC[C@@H](CCl)O1	1679870	XHHBTHUXEBEKNJ-HUUCEWRRSA-N	276.848	4.888	50	40	CJGB	
Cc1cc(C)c(CBr)c(OCC2CC(C)C2)c1	96526281	MITVFYMWJFDNIX-UHFFFAOYSA-N	297.236	4.623	50	40	CJGB	
N#C/C(=C\C=C\c1ccccc1)c1cccc(Cl)c1	70669	AFIWYYHCLYCCEJ-PVZXKMMOSA-N	265.743	4.960	50	40	CJGB	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Cl)cc3)nc2c1	15938395	OSGWRQKLNLPYJK-LCYFTJDESA-N	293.757	4.589	50	40	CJGB	
Cc1ccc2ccccc2c1C(=O)C(C)(C)CCl	575358675	ZCNDDEAFCBZKMJ-UHFFFAOYSA-N	260.764	4.596	50	40	CJGB	
N#C/C=C(\Sc1ccc2ccccc2n1)c1ccccc1	5799751	GUSUHHYHSCHDEG-ATVHPVEESA-N	288.375	4.892	50	40	CJGB	
N#CC(C#N)=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1	306790	LQVFSAIOBXQFHF-UHFFFAOYSA-N	289.121	4.684	50	40	CJGB	
Cc1cc(/C=C(\C#N)c2ccccc2)c(C)n1-c1ccccn1	409240600	QQCKRXTUPZOSOD-CPNJWEJPSA-N	299.377	4.553	50	40	CJGB	
CCCCOP(=O)(OCCCC)/C(C#N)=C(/O)CC	101036220	IIOXAUBAOFRCAV-OUKQBFOZSA-N	289.312	4.516	50	40	CJGB	
CSc1ccccc1C(=O)[C@@H](Cl)c1ccccc1	126966106	WZHDYKMQUVABJU-AWEZNQCLSA-N	276.788	4.571	50	40	CJGB	
c1ccc(C2=C(c3ccccc3)CSSC2)cc1	1619341	RAUGNICTEPIJKK-UHFFFAOYSA-N	270.422	4.992	50	40	CJGB	
O=C(c1ccc(Cl)c(F)c1)[C@H](Cl)c1ccccc1	236226794	QDSCTJWTGGFZLD-CYBMUJFWSA-N	283.129	4.642	50	40	CJGB	
Cc1cc(/C=C(/C#N)c2cccc(F)c2)c(C)n1C(C)C	409390423	FHBDEKITCPCLHB-MFOYZWKCSA-N	282.362	4.889	50	40	CJGB	
N#C/C(=C\c1cccc2cnccc12)c1c[nH]c2ccccc12	1857524186	GWWKEWLUVHLNEX-MHWRWJLKSA-N	295.345	4.780	50	40	CJGB	
C[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1/C=C(\C#N)c1cccc(Cl)c1	409438	FJXDKTYLHAMRTI-NMJOAQTOSA-N	269.775	4.705	50	40	CJGB	
CCc1ccccc1/N=N/C(=O)NNc1ccccc1CC	18117619	LXLHPCCZZSVGIA-XUTLUUPISA-N	296.374	4.632	50	40	CJGB	
O=C(Cl)C1(c2ccc(Cl)c(Cl)c2)CCCC1	228961807	AMIINRWZQIILFY-UHFFFAOYSA-N	277.578	4.571	50	40	CJGB	
CC[C@@H](Cl)CN(Cc1ccccc1)Cc1ccccc1	6412426	PRAPOLQAZJSSHB-GOSISDBHSA-N	287.834	4.706	50	40	CJGB	
Cl[C@@H](c1ccccc1)c1nnc(CCC2CCCC2)o1	37371080	WFGHFMXJSRNERO-HNNXBMFYSA-N	290.794	4.521	50	40	CJGB	in-vitro
N#C/C(=C\c1cc(Cl)cc(Cl)c1O)c1ccccc1	409053438	COXAOLFUQGFRSD-WUXMJOGZSA-N	290.149	4.763	50	40	CJGB	
O=C(c1cccc(F)c1Cl)[C@@H](Cl)c1ccccc1	165267803	ISZSWVGVVVDOTN-LBPRGKRZSA-N	283.129	4.642	50	40	CJGB	
Cc1ccc(C#CC(C)(C)O[Si](C)(C)C)cc1Cl	575180627	IPYOUMBCJRKBMS-UHFFFAOYSA-N	280.871	4.630	50	40	CJGB	
CCCCOP(=O)(OCCCC)O[Si](C)(C)C	196915934	QWYNCEUENHZJEJ-UHFFFAOYSA-N	282.393	4.579	50	40	CJGB	
N#C/C(=C/c1ccc(O)cc1)c1ccc(Cl)c(Cl)c1	408585891	JYKQKZQMRZJYRM-GHXNOFRVSA-N	290.149	4.763	50	40	CJGB	
CCN(CC)c1ccc(/C=C(/C#N)c2ccccc2)cc1	409365896	SHMLIHIDICGPQU-JXAWBTAJSA-N	276.383	4.597	50	40	CJGB	
CC(C)c1cccc2cc(CCl)c(Cl)nc12	11985127	QGJUWPNPFQQFKH-UHFFFAOYSA-N	254.160	4.750	50	40	CJGB	
O=C(Cl)c1cc(F)cc(S(F)(F)(F)(F)F)c1	97949978	RCKDILSECAWCTQ-UHFFFAOYSA-N	284.608	4.862	50	40	CJGB	
N#C/C(=C/c1cccs1)c1cccc2ccccc12	6496631	CUYGUXIELLROAD-KAMYIIQDSA-N	261.349	4.965	50	40	CJGB	
Cc1cc(C)c(/C=C(/C#N)c2ccccc2F)c(C)c1	107701003	CJELFENYEYPVIC-GDNBJRDFSA-N	265.331	4.815	50	40	CJGB	
ClCCCC#Cc1ccc(-c2ccccc2)cc1	95632841	FCPHIGZGTMBYAA-UHFFFAOYSA-N	254.760	4.724	50	40	CJGB	
O=[N+]([O-])CCCCCCCCCCCCBr	1857793897	RJVJIIJTRAIWQX-UHFFFAOYSA-N	294.233	4.559	50	40	CJGB	
CCc1cccc2c(C(=O)[C@@H](Cl)c3ccccc3)c[nH]c12	2649900	KRDWUIVMLNLUQW-INIZCTEOSA-N	297.785	4.893	50	40	CJGB	
CC(C)c1ccc(C(=O)[C@H](C)Cl)c(C(C)C)c1	3319131	WUCJYJOSSJSMQN-NSHDSACASA-N	252.785	4.743	50	40	CJGB	
COC(=O)CCCCCCCCCC[Si](C)(C)OC	199692142	XRQMOODLXBBSRW-UHFFFAOYSA-N	288.504	4.522	50	40	CJGB	
COc1ccc(/C=C(\C#N)c2ccc(F)cc2)cc1Cl	408780118	SPFMRROWVPSDBF-MDWZMJQESA-N	287.721	4.552	50	40	CJGB	
N#C/C(=C\c1ccc(Br)cc1)c1ccccc1	33846997	PEFBVSBTLUXKPO-GXDHUFHOSA-N	284.156	4.513	50	40	CJGB	
CC(C)=CCCC1=CC[C@@H]([C@H]2OC[C@H](CCl)O2)[C@@H](C)C1	102804260	WRVXVBPMFJFWOP-LLLHUVSDSA-N	298.854	4.686	50	40	CJGB	
C/C(C#N)=C(/Cl)c1ccc(-c2ccccc2F)cc1	165664	DOJBCNODFMVCJR-WJDWOHSUSA-N	271.722	4.986	50	40	CJGB	
C[C@@]1(C(=O)Cl)CCC[C@@H](c2ccc(Cl)cc2)C1	196281327	VPWDNBQQMMHNSF-BXUZGUMPSA-N	271.187	4.769	50	40	CJGB	
CC(C)c1cccc(C(=O)CCCCCBr)c1	575358626	WVQPNHLINSXEBQ-UHFFFAOYSA-N	297.236	4.948	50	40	CJGB	
FCCCCCCCCCCCBr	90558808	XHFLARUCPXGAEM-UHFFFAOYSA-N	253.199	4.862	50	40	CJGB	
Clc1ccc(-c2ccc(CBr)cc2)cc1	95215818	SJJKBSRJGARHDJ-UHFFFAOYSA-N	281.580	4.902	50	40	CJGB	
CCn1cc(/C=C(/C#N)c2cccc(F)c2)c2ccccc21	409389519	BTVLITURGXVREZ-GDNBJRDFSA-N	290.341	4.864	50	40	CJGB	
O=C(Nc1cccc2ccccc12)OCCCCCCl	1686753	OMYNABFEZGBTSY-UHFFFAOYSA-N	291.778	4.797	50	40	CJGB	
Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CCCCl	223240180	ALKYIAXCBUQMLE-ZDUSSCGKSA-N	293.838	4.633	50	40	CJGB	
Cc1[nH]c2ccccc2c1/C=C(/C#N)c1cccc(F)c1	409390771	GWJDOUHCFIHLHL-UVTDQMKNSA-N	276.314	4.680	50	40	CJGB	
C[C@@H]1CC2=C(C[C@@H]1[C@H]1OC[C@@H](CCl)O1)C(C)(C)CCC2	100679624	AZJNNJNKFBVVJR-UYHMYPTGSA-N	298.854	4.520	50	40	CJGB	
CCO[P@@](=O)(Cl)Cc1ccc(Cl)cc1Cl	110167405	BLGBWBNNFRQUIM-OAHLLOKOSA-N	287.510	4.962	50	40	CJGB	
Cc1ccc(/C=C(\C#N)c2ccc(C(F)(F)F)cn2)s1	24362558	IBHYEGVDSSATAK-UXBLZVDNSA-N	294.301	4.535	50	40	CJGB	
CC(C)(C)c1cc(CSC#N)cc(C(C)(C)C)c1O	2272722	GPWXIYJVFVRAAA-UHFFFAOYSA-N	277.433	4.701	50	40	CJGB	
Clc1ccc2c(NC[C@@H]3CCC[C@@H]3Cl)ccnc2c1	1671091	RKKBGCIHBYVUOO-GWCFXTLKSA-N	295.213	4.708	50	40	CJGB	
Cc1ccc2nc3c(c(C)c2c1)C[C@H](C(Cl)Cl)S3	497285	YHRBKHCFOVADDA-GFCCVEGCSA-N	298.238	4.672	50	40	CJGB	
O=C(O)c1ccc2cc(S(F)(F)(F)(F)F)ccc2n1	110749788	JMIXCICGCOIXAV-UHFFFAOYSA-N	299.220	4.590	50	40	CJGB	
S=C=N[C@H](c1ccccc1)c1ccc(Cl)cc1	144879313	STGKLOSCHUNYFY-CQSZACIVSA-N	259.761	4.532	50	40	CJGB	
CCCCCCCCCC(=O)N/N=C/c1ccc(C)s1	2080068	BKHKAPXRVMAJRF-GHRIWEEISA-N	294.464	4.647	50	40	CJGB	
CCCCCCCCCCCCS(=O)(=O)CCCl	98002745	MHXGAQOEJOSESX-UHFFFAOYSA-N	296.904	4.561	50	40	CJGB	
C[C@H](Cl)Oc1c(Cl)cc(Cl)cc1Cl	22114289	HZJFPTQQHOABHZ-SCSAIBSYSA-N	259.947	4.610	50	40	CJGB	
C=CCCC[P+](CC)(c1ccccc1)c1ccccc1	104186909	MRDBOLYPRFEFLM-UHFFFAOYSA-N	283.375	4.641	50	40	CJGB	
CC[C@@H](Cl)C(=O)c1ccccc1-c1ccccc1	575357370	AYRFZPKBZVOUHK-OAHLLOKOSA-N	258.748	4.554	50	40	CJGB	
N#C/C(=C/c1c(F)cccc1Cl)c1cccc(F)c1	409394125	WAMIMHLFLQKLTC-FLIBITNWSA-N	275.685	4.682	50	40	CJGB	
O=[N+]([O-])c1cc(S(F)(F)(F)(F)F)ccc1Cl	100042085	UUUZMRVEWXYEME-UHFFFAOYSA-N	283.605	4.906	50	40	CJGB	
CC/C=C/C=C/CP(=O)(c1ccccc1)c1ccccc1	2562375	VZPNYAAYIKMMRT-ZDHPXMGNSA-N	296.350	4.523	50	40	CJGB	in-vitro
CCCCCCCCC(=O)N/N=C/[C@@H](C)c1ccccc1	8457067	BYKZQGPRXVHYPB-ORMOWBNMSA-N	288.435	4.643	50	40	CJGB	
Cc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1Cl	127020369	BESSPBBYBRANEO-CQSZACIVSA-N	279.166	4.811	50	40	CJGB	
CC(C)c1cccc(C(=O)CCCCBr)c1	382672428	AQBLZCWDAOBQJH-UHFFFAOYSA-N	283.209	4.558	50	40	CJGB	
CCSc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	575357294	FGXIJBBICVNSNO-HNNXBMFYSA-N	290.815	4.961	50	40	CJGB	
O=C(Cl)C1(c2ccc(Cl)cc2Cl)CCCC1	11884957	QFAGWNKWIDNRED-UHFFFAOYSA-N	277.578	4.571	50	40	CJGB	
N#C/C(=C/c1ccc(C#N)cc1)c1ccc2ccccc2c1	408548314	GDKBAWZDPUGYAF-JAIQZWGSSA-N	280.330	4.776	50	40	CJGB	
Clc1cccc([C@H](CBr)c2ccccc2)c1	90627438	STYAQVJVPDKLKA-CQSZACIVSA-N	295.607	4.867	50	40	CJGB	
CC[C@H](Cl)C(=O)c1ccc(C(F)(F)F)c(Cl)c1	575360416	GORMZEDBVIGCSP-QMMMGPOBSA-N	285.092	4.559	50	40	CJGB	
CC(C)C(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2)s1	40139966	BTJUNKUEZFQRRA-UKTHLTGXSA-N	299.370	4.686	50	40	CJGB	
C[C@H]1CC2=C(C[C@H]1[C@H]1OC[C@@H](CCl)O1)C(C)(C)CCC2	100679611	AZJNNJNKFBVVJR-DCDXPUDHSA-N	298.854	4.520	50	40	CJGB	
CC[C@H](Cl)C(=O)c1ccc(-c2ccccc2)c(F)c1	575357299	FMRSDGMGIJKGBZ-AWEZNQCLSA-N	276.738	4.693	50	40	CJGB	
ClCc1ccc(-c2nc3ccccc3o2)cc1Cl	41127369	MAAKVWCZVKBJLU-UHFFFAOYSA-N	278.138	4.887	50	40	CJGB	
Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(Cl)s3)nc2c1	9263497	ZNVZFSKFVNZLRQ-JXMROGBWSA-N	299.786	4.650	50	40	CJGB	
N#C/C(=C\c1cccn1-c1ccccc1)c1ccc(F)cc1	23382669	FQWRGSDWAULGPK-DTQAZKPQSA-N	288.325	4.681	50	40	CJGB	
ClC[C@H](Cl)c1cccc([C@@H](Cl)CCl)c1	68563778	GXRYOLLYJCEHFT-UWVGGRQHSA-N	272.002	4.724	50	40	CJGB	
Cc1ccc(-c2nn(-c3ccccc3)cc2CCl)cc1C	2657846	MXTGNJBFKJRMJG-UHFFFAOYSA-N	296.801	4.895	50	40	CJGB	
CCCCCCCCCCCC(=O)OCCSC#N	43064922	DXTLBEQSVNRVKT-UHFFFAOYSA-N	285.453	4.665	50	40	CJGB	
Cc1ccc(C(=CCCl)c2ccc(C)cc2)cc1	59186345	SEZDDOARMGLFJJ-UHFFFAOYSA-N	256.776	4.974	50	40	CJGB	
Cc1ccccc1O[C@@H](CCCl)c1ccccc1	22054876	SQDWIPMYVBCJJX-INIZCTEOSA-N	260.764	4.744	50	40	CJGB	in-vitro
O=C(c1ccc(Cl)s1)[C@H](Cl)c1ccccc1	88112050	WWODGSOQBYTUNK-LLVKDONJSA-N	271.168	4.564	50	40	CJGB	
N#C/C(=C/c1ccc2ccccc2c1)C(=O)c1ccccc1	17212296	TZCBIHHGIIGHTO-UYRXBGFRSA-N	283.330	4.630	50	40	CJGB	
CC(/C=C/C=C(C)/C=C/c1ccc(N(C)C)cc1)=C\C#N	253387348	IBFQCIKVNKUTRW-KROFXTHXSA-N	278.399	4.738	50	40	CJGB	
O=C(CCCCl)c1ccc(Cl)cc1C(F)(F)F	575361378	ZCJGPDFRPMFIFR-UHFFFAOYSA-N	285.092	4.561	50	40	CJGB	
N#C/C(=C\c1cc(Cl)c(O)c(Cl)c1)c1ccccc1	409046126	IVJZPVVNWRJFQB-WUXMJOGZSA-N	290.149	4.763	50	40	CJGB	
Cc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1Cl	127020566	BESSPBBYBRANEO-AWEZNQCLSA-N	279.166	4.811	50	40	CJGB	
Cc1cc(C)c(/C=C(/C#N)c2cccc(F)c2)c(C)c1	409392182	LSNRLKVYBCZMQH-YBEGLDIGSA-N	265.331	4.815	50	40	CJGB	
Cc1cc(C)c(C)c(C(=O)CCCCCl)c1C	575359029	OTMRVJJUTCEEAV-UHFFFAOYSA-N	252.785	4.512	50	40	CJGB	
BrC(Br)c1ccc2ccccc2c1	100180164	MJZLPJYZFMSVDU-UHFFFAOYSA-N	299.993	4.628	50	40	CJGB	
COc1ccc(Cl)c(C(=O)[C@H](Cl)c2ccccc2)c1	575360536	JJNCCKQZURLWLP-CQSZACIVSA-N	295.165	4.511	50	40	CJGB	
O=C(Cl)c1cccc(S(F)(F)(F)(F)F)c1	95676525	IDHIADOQLRPGHK-UHFFFAOYSA-N	266.618	4.723	50	40	CJGB	
CC(C)(CCl)C(=O)c1ccc(Cl)cc1C(F)(F)F	575360413	CQLWVZLCOBBCLR-UHFFFAOYSA-N	299.119	4.807	50	40	CJGB	
CC[C@@H](Cl)C(=O)c1ccc(Cl)cc1C(F)(F)F	575360763	HXWQVXMLFQISRM-SECBINFHSA-N	285.092	4.559	50	40	CJGB	
N#CC(C#N)=Cc1ccc(-c2cc(Cl)cc(Cl)c2)o1	10434600	XOCDERWEERKGRS-UHFFFAOYSA-N	289.121	4.684	50	40	CJGB	
CSc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	127044487	NTDJCCWXEVNZEP-CQSZACIVSA-N	276.788	4.571	50	40	CJGB	
N#CC(=C1CCCCC1)c1nc(-c2ccccc2O)cs1	181832	RIAIKPWEFGTKKJ-UHFFFAOYSA-N	296.395	4.757	50	40	CJGB	
N#C/C(=C/c1ccc(C(F)(F)F)cc1)c1ccccc1F	108012210	ZEEHHNILBVDKLM-XFXZXTDPSA-N	291.247	4.909	50	40	CJGB	
Cl[C@H]1c2ccccc2[C@@H]2c3ccccc3[C@H]1[C@@H]2Cl	104002567	UMSPATZKRSJLKZ-XUWVNRHRSA-N	275.178	4.817	50	40	CJGB	
Cc1cc(C#CC(C)(C)O[Si](C)(C)C)ccc1Cl	575180629	MKBPJZDKJATSPW-UHFFFAOYSA-N	280.871	4.630	50	40	CJGB	
Cc1c(C)c(C(Cl)Cl)c(C)c(C)c1C=C(C#N)C#N	42577	BFSYTSOPPBWKOM-UHFFFAOYSA-N	293.197	4.827	50	40	CJGB	
CC(C)c1cccc(C(=O)[C@H](Cl)c2ccccc2)c1	575358524	OZSPBZWKJKBDQM-MRXNPFEDSA-N	272.775	4.973	50	40	CJGB	
CC(C)c1ccc2c(c1)CC[C@H]1[C@]2(C)CCC[C@@]1(C)N=C=O	4748154	YGZDEUBQXBJOEB-XUVXKRRUSA-N	297.442	4.909	50	40	CJGB	
O=CC1=C(c2ccc(Cl)cc2)CC[C@H](C2CC2)C1	675082488	XEJHZRSYRLJVGJ-ZDUSSCGKSA-N	260.764	4.503	50	40	CJGB	
Cl[C@@H](c1ccccc1)c1ccc(Br)cc1	1649078	NOMHRYCAVGPGEC-ZDUSSCGKSA-N	281.580	4.777	50	40	CJGB	
Fc1ccc2nc(-c3ccccc3CCl)sc2c1	45923218	QEJNGOGQPIJSMK-UHFFFAOYSA-N	277.751	4.841	50	40	CJGB	
C[C@@]1(/C=C\Cl)C[C@@](C)(Cl)[C@H](Cl)C[C@@H]1Cl	104243861	UIRLQTKDEMKKKG-VWQJUTLFSA-N	276.034	4.751	50	40	CJGB	
Cc1cc(C(=O)[C@@H](Cl)c2ccccc2)ccc1Cl	138259771	ZFZWECUMVLQMGR-AWEZNQCLSA-N	279.166	4.811	50	40	CJGB	
N#C/C(=C/c1cccc(O)c1)c1ccc(Cl)c(Cl)c1	408589104	YQBFLEQLFFLCEB-SDQBBNPISA-N	290.149	4.763	50	40	CJGB	
O=C(c1cc(F)ccc1Cl)[C@@H](Cl)c1ccccc1	311113643	SGTJORXNWOUDQE-ZDUSSCGKSA-N	283.129	4.642	50	40	CJGB	
CCCCCCCCC(=O)N/N=C/[C@H](C)c1ccccc1	8457069	BYKZQGPRXVHYPB-DAMBIUFKSA-N	288.435	4.643	50	40	CJGB	
CC[C@@H](Cl)C(=O)c1ccc(-c2ccccc2)cc1	71423496	JCANSBZUDBIVBM-OAHLLOKOSA-N	258.748	4.554	50	40	CJGB	
Cc1ccccc1N/C=C(\C#N)c1nc2ccccc2s1	2367226	IKVYYOCFCLIXQP-ACCUITESSA-N	291.379	4.581	50	40	CJGB	
CC(C)(C)c1ccc(Oc2ccc(/C(N)=C/C#N)cc2)cc1	100927135	KOCYAVDRVCWLRV-PDGQHHTCSA-N	292.382	4.600	50	40	CJGB	
Cc1nc2ccc(Cl)cc2c(Cl)c1CCCl	383311	UWRNWBVHBOCMTP-UHFFFAOYSA-N	274.578	4.631	50	40	CJGB	
C=CCOc1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1	209403613	MHLKVVJGIGXDOS-QGOAFFKASA-N	275.351	4.624	50	40	CJGB	
CCOc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1	409362993	HZSZMQUSSBJQMR-PTNGSMBKSA-N	283.758	4.803	50	40	CJGB	
Cc1ccc2ccccc2c1C(=O)CCCCCl	575358488	NHGYVLPLABWQEG-UHFFFAOYSA-N	260.764	4.740	50	40	CJGB	
Cl[C@H]1c2ccccc2OC2(CCCCC2)[C@@H]1Cl	482530	LJTSSPNMVKROAT-QWHCGFSZSA-N	271.187	4.669	50	40	CJGB	
CC1CCN(SSc2nc3ccccc3s2)CC1	1558189	LUYWXMSNFQDMRA-UHFFFAOYSA-N	296.486	4.684	50	40	CJGB	
CCN(CC)c1ccc(/C=C(/C#N)c2ccccc2F)cc1	107613553	HARSGJPNOJMNLS-SSZFMOIBSA-N	294.373	4.736	50	40	CJGB	
O=P(Cl)(OCc1ccccc1)OCc1ccccc1	72399674	YADJFRGSGWGMNH-UHFFFAOYSA-N	296.690	4.767	50	40	CJGB	in-vitro
O=C(Cl)/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1	16385929	RVAFIUFRFLGPTO-ZZXKWVIFSA-N	285.101	4.518	50	40	CJGB	
BrCCC1c2ccccc2-c2ccccc21	75629364	QHHYBSCRWFDSNG-UHFFFAOYSA-N	273.173	4.584	50	40	CJGB	
O=C(CCCCl)c1ccc(-c2ccccc2)c(F)c1	575357743	UXHKTFLCELNKPN-UHFFFAOYSA-N	276.738	4.694	50	40	CJGB	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C=C(C#N)CC[C@@]43C)[C@H]1CCC2=O	4292954	IVLQRWRPYXOGKI-VEXWFWOFSA-N	297.442	4.658	50	40	CJGB	
Cc1ccc2c(CCl)c(C)ccc2c1CCl	68568823	BJSCSKWVLGIHNE-UHFFFAOYSA-N	253.172	4.934	50	40	CJGB	
Clc1ccccc1[C@H](CBr)c1ccccc1	90627442	MZYKKUJWLVOMTP-CYBMUJFWSA-N	295.607	4.867	50	40	CJGB	
Cc1cccc(/C=C(/C#N)c2nc3ccccc3s2)c1	33936250	GUBGRSCMMHFJNS-UVTDQMKNSA-N	276.364	4.669	50	40	CJGB	
O=C(Cl)c1ccc(-c2cc(Cl)cc(Cl)c2)o1	6222041	NOLZDLLNCJYFCH-UHFFFAOYSA-N	275.518	4.632	50	40	CJGB	
CC(C)c1ccccc1C(=O)CCCCBr	394511848	KKOUOJTXMXGSLP-UHFFFAOYSA-N	283.209	4.558	50	40	CJGB	
CCCc1ccc(C(=O)CCCCCBr)cc1	575358738	BHAAEACEZAAGAQ-UHFFFAOYSA-N	297.236	4.777	50	40	CJGB	
O=C(CCCCl)c1ccc(C(F)(F)F)c(Cl)c1	575360989	YUSXSLBOFADNMZ-UHFFFAOYSA-N	285.092	4.561	50	40	CJGB	
N#C/C(=C/c1cccs1)c1nc(-c2ccccc2)cs1	33388961	JNGCYEDRDDSFEQ-LCYFTJDESA-N	294.404	4.936	50	40	CJGB	
Cc1ccc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)s1	408542801	KXVHIAUGPNSPSQ-MDWZMJQESA-N	293.395	4.614	50	40	CJGB	
CC(C)(CCl)C(=O)c1ccc(SC(F)(F)F)cc1	575361016	NRTDYVMYEFDXAH-UHFFFAOYSA-N	296.741	4.746	50	40	CJGB	
N#C/C(=C(\c1ccccc1)c1ccccn1)c1ccccc1	4706938	BPTNSIACWODWNA-ZZEZOPTASA-N	282.346	4.564	50	40	CJGB	in-vitro
CC(C)=CCCC1=CC[C@H]([C@@H]2OC[C@@H](CCl)O2)[C@H](C)C1	12652786	WRVXVBPMFJFWOP-MXASKKJJSA-N	298.854	4.686	50	40	CJGB	biogenic
CC[C@@H](Cl)C(=O)c1ccc(Cl)c(C(F)(F)F)c1	575361072	PVEPBTKSKPQSRX-MRVPVSSYSA-N	285.092	4.559	50	40	CJGB	
Cc1c(C(=O)CCCCCl)cccc1C(F)(F)F	575361341	YCMFAVKJXZVPMU-UHFFFAOYSA-N	278.701	4.606	50	40	CJGB	
Cc1cc(C)c(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(C)c1	211725867	CVOILIMHOVQBBM-YBEGLDIGSA-N	292.338	4.584	50	40	CJGB	
CC[C@H](Cl)C(=O)c1ccc(C(F)(F)F)cc1Cl	575361554	QTNOVMVLSZRFOT-QMMMGPOBSA-N	285.092	4.559	50	40	CJGB	
CC(C)(C)[Si](C)(C)Oc1ccc2[nH]c(=S)[nH]c2c1	199771432	JRVIGGBAUFWAIS-UHFFFAOYSA-N	280.469	4.609	50	40	CJGB	in-vitro
FS(F)(F)(F)(F)c1nc2ccccc2s1	1857783796	PDNAYOOBMABSNP-UHFFFAOYSA-N	261.240	4.954	50	40	CJGB	
CCCCCCP(c1ccccc1)c1ccccc1	2560602	WHNGQRQJGDUZPJ-UHFFFAOYSA-N	270.356	4.700	50	40	CJGB	
CCO[P@@](=O)(Cl)Cc1c(C)cc(C)cc1C	110167416	JSKBDTMOIQHLMF-MRXNPFEDSA-N	260.701	4.580	50	40	CJGB	
CSc1ccc(/C=C(/C#N)c2ccccc2F)cc1	8238316	ZWCZPUNLJPIATK-RAXLEYEMSA-N	269.344	4.612	50	40	CJGB	
Clc1ccc2c(NC[C@H]3CCC[C@H]3Cl)ccnc2c1	1671088	RKKBGCIHBYVUOO-ZWNOBZJWSA-N	295.213	4.708	50	40	CJGB	
Fc1ccccc1Oc1ccccc1CBr	95215892	XMLQZXKMEUJKFF-UHFFFAOYSA-N	281.124	4.513	50	40	CJGB	
CCN1c2cc(C)c(C=C(C#N)C#N)cc2[C@H](C)CC1(C)C	113790698	JDPJSGQVHUDRMG-CQSZACIVSA-N	293.414	4.538	50	40	CJGB	
C[Si](C)(CCCCl)O[Si](C)(C)CCCCl	169898241	OILWIZSTLQQEBD-UHFFFAOYSA-N	287.379	4.671	50	40	CJGB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C=C(C#N)CC[C@@]43C)[C@@H]1CCC2=O	118915196	IVLQRWRPYXOGKI-BGZMIMFDSA-N	297.442	4.658	50	40	CJGB	
Cl[C@@H]1[C@H](Cl)c2ccccc2OC12CCCCC2	482528	LJTSSPNMVKROAT-CHWSQXEVSA-N	271.187	4.669	50	40	CJGB	
CN(C)c1ccc(N=Nc2ccc(N=C=S)cc2)cc1	12358716	OSWZKAVBSQAVFI-UHFFFAOYSA-N	282.372	4.902	50	40	CJGB	
ClC[C@H](Cl)Cn1c2ccccc2c2ccccc21	3898945	SJSRIMPBLBCLCK-NSHDSACASA-N	278.182	4.641	50	40	CJGB	
Cc1cc(/C=C(/C#N)c2ccccc2F)c(C)n1C(C)C	6201826	QNZGXGKSMAJAQU-YBEGLDIGSA-N	282.362	4.889	50	40	CJGB	
Cc1cc(CBr)cc2cccc(Cl)c12	238467726	PERFUACZPIGUKZ-UHFFFAOYSA-N	269.569	4.697	50	40	CJGB	
FC(F)(F)C(F)(c1ccc(CCl)cc1)C(F)(F)F	63339352	YVFMXVCWQRNPID-UHFFFAOYSA-N	294.597	4.715	50	40	CJGB	
CN(C)c1ccc(/N=N\c2ccc(N=C=S)cc2)cc1	100030648	OSWZKAVBSQAVFI-ZCXUNETKSA-N	282.372	4.902	50	40	CJGB	
CC(C)Oc1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1	211926026	XWIFFQPVEGNBKX-INIZCTEOSA-N	288.774	4.637	50	40	CJGB	
N#C/C(=C\c1ccco1)c1ccc(Cl)c(Cl)c1	84731472	CTLVHKLBJINYDD-UXBLZVDNSA-N	264.111	4.651	50	40	CJGB	
O=C(c1ccc(Cl)cc1)[C@@H](Cl)c1ccccc1	126999978	CGEPUDWGVASWAM-ZDUSSCGKSA-N	265.139	4.503	50	40	CJGB	
COC1=Cc2ccccc2N(C(=O)Cl)c2ccccc21	34947576	ANRYPESGCUZAHS-UHFFFAOYSA-N	285.730	4.641	50	40	CJGB	in-vitro
ClCc1ccc2nc(-c3ccccc3)sc2c1	45923547	QFXDZNMGDMMWNE-UHFFFAOYSA-N	259.761	4.702	50	40	CJGB	
Cc1cc(C)c(C(=O)[C@@H](Cl)c2ccccc2)c(C)c1	125833295	NQBIAOBNEWXOCQ-INIZCTEOSA-N	272.775	4.775	50	40	CJGB	
N#CC(C#N)=Cc1ccc(Sc2ccc(Cl)cc2)o1	9237723	PVGPHQOFMIKTOA-UHFFFAOYSA-N	286.743	4.515	50	40	CJGB	
Cl[C@@H]1c2ccccc2[C@@H]2c3ccccc3[C@H]1[C@@H]2Cl	104002576	UMSPATZKRSJLKZ-ZJIFWQFVSA-N	275.178	4.817	50	40	CJGB	
N#CC(C#N)=C(/C=C/c1ccccc1)c1ccc(Cl)cc1	3323238	COTGTGMFRJSGBS-IZZDOVSWSA-N	290.753	4.854	50	40	CJGB	
Cc1ccc(C2=CC(=C(C#N)C#N)c3cc(C)ccc3O2)cc1	935991	WSXMFTWSUPMNIC-UHFFFAOYSA-N	298.345	4.538	50	40	CJGB	
CCCCCCCCCCCCCCCCB(O)O	169846395	XQIYHMNEFXWVAX-UHFFFAOYSA-N	270.266	4.941	50	40	CJGB	
BrCc1ccc(/N=N/c2ccccc2)cc1	6095697	DFGWIAOSYURBRH-FOCLMDBBSA-N	275.149	4.997	50	40	CJGB	
CCCCCCc1ccc(CBr)cc1	108235425	DMLFJPOPJBZODW-UHFFFAOYSA-N	255.199	4.704	50	40	CJGB	
N#CC(C#N)=Cc1ccc(-c2cccc(Cl)c2Cl)o1	274668	XKWQLQACPNZYBU-UHFFFAOYSA-N	289.121	4.684	50	40	CJGB	
O=[P@@](Cl)(c1ccccc1)C12CC3CC(CC(C3)C1)C2	103041567	AUAXNPIHBLHFBI-UAJUOIPXSA-N	294.762	4.798	50	40	CJGB	
CC[C@H](Cl)C(=O)c1ccc(Cl)cc1C(F)(F)F	575360764	HXWQVXMLFQISRM-VIFPVBQESA-N	285.092	4.559	50	40	CJGB	
COc1ccc(Cl)cc1/C=C(\C#N)c1ccc(C)cc1	560409	ZODRYPRURUOCSI-OQLLNIDSSA-N	283.758	4.721	50	40	CJGB	
CC(=O)N(/N=N\c1ccccc1)c1cccc2ccccc12	100223530	IABSTWYHQBWIPE-VXPUYCOJSA-N	289.338	4.892	50	40	CJGB	
N#C/C(=C\c1ccc(F)cc1F)c1nc2ccccc2s1	6476806	QYWVUOILMYSZHX-YRNVUSSQSA-N	298.317	4.639	50	40	CJGB	
Cc1csc(/C(C#N)=C\c2ccccc2C(F)(F)F)n1	5712495	LXMDSCVOBSUHIH-WDZFZDKYSA-N	294.301	4.535	50	40	CJGB	
N#C/C(=C\c1c[nH]c2ccccc12)c1cccc(Cl)c1	408599346	SVTHWANYHSYSPC-MDWZMJQESA-N	278.742	4.885	50	40	CJGB	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1=O	22061774	PLILDISEFZJECC-RMWYGNQTSA-N	298.426	4.896	50	40	CJGB	in-vitro
CCCCn1c([C@@H](C)Cl)nc2cccc(Cl)c21	36909377	FTIRLEFADYXQOF-SECBINFHSA-N	271.191	4.790	50	40	CJGB	
O=C(CCl)c1ccc(Oc2ccccc2)cc1Cl	37593946	KRCGMVVEVLBGMJ-UHFFFAOYSA-N	281.138	4.554	50	40	CJGB	
CCn1c([C@H](C)Cl)nc2cc(Cl)c(Cl)cc21	87418392	YAJMRPQKBAROFF-LURJTMIESA-N	277.582	4.663	50	40	CJGB	
O=C(Cl)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1	19737449	XCHUDJBUCBIPSC-UHFFFAOYSA-N	292.121	4.527	50	40	CJGB	
CC1=C[C@@H]2[C@H](C(C)C)CC[C@](C)(N=C=S)[C@@H]2CC1	40848301	SRYJMNDTUAKSRD-JJXSEGSLSA-N	263.450	4.886	50	40	CJGB	biogenic,in-vitro
FC(F)(F)c1cc(Cl)cc(CCCCl)c1	199549919	TVDIHSGRIREMDO-UHFFFAOYSA-N	257.082	4.530	50	40	CJGB	
N#C/C(=C/c1ccc(C#N)cc1)c1ccc(Cl)c(Cl)c1	408586108	LEUWZYYXYYGFHU-AUWJEWJLSA-N	299.160	4.929	50	40	CJGB	
C1CSCCSS[C@@H]2CCCC[C@@H]2SC1	1632299	JEFHIEBTVCZJLN-WDEREUQCSA-N	280.549	4.549	50	40	CJGB	
N#C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2o1	5047176	CXBWMZZGWDVTAU-FMIVXFBMSA-N	280.714	4.545	50	40	CJGB	
O=C(CCCCCCl)c1ccc(Cl)c(Cl)c1	43212712	MQONOWOIXRTQBW-UHFFFAOYSA-N	279.594	4.975	50	40	CJGB	
CC[C@H](Cl)CN(Cc1ccccc1)Cc1ccccc1	1670035	PRAPOLQAZJSSHB-SFHVURJKSA-N	287.834	4.706	50	40	CJGB	
N#C/C(=C/c1ccccc1)c1nc(-c2cccs2)cs1	4523748	UOFIYEYIZYJFFP-LCYFTJDESA-N	294.404	4.936	50	40	CJGB	
N#C/C(=C/c1c(F)cccc1Cl)c1ccccc1F	33778968	AKGGVCAKIVUDRY-NTMALXAHSA-N	275.685	4.682	50	40	CJGB	
CCCCCCCC(=O)N/N=C/c1ccc(C(C)C)cc1	3153248	FYXHGNQEUFOEBK-XMHGGMMESA-N	288.435	4.621	50	40	CJGB	
N#C/C(=C\c1cc(Br)cs1)c1cccs1	3311644	OQCQPCSMOPTQGK-XBXARRHUSA-N	296.214	4.636	50	40	CJGB	
CC(C)(C)C(=O)/C(C#N)=C\c1ccc(-c2ccccc2)cc1	33466972	JSVLSYDZTWZCPY-AQTBWJFISA-N	289.378	4.876	50	40	CJGB	
CC(C)Oc1cccc(C(=O)[C@H](Cl)c2ccccc2)c1	211925952	XWIFFQPVEGNBKX-MRXNPFEDSA-N	288.774	4.637	50	40	CJGB	
CCCc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	575359100	SRBOFTOQSDNAQE-INIZCTEOSA-N	272.775	4.802	50	40	CJGB	
CCn1c(C)cc(/C=C(\C#N)c2cccc(Cl)c2)c1C	4690901	WUMBAWXXULUHMN-CXUHLZMHSA-N	284.790	4.842	50	40	CJGB	
Cc1[nH]c2ccccc2c1C(=O)[C@@H](Cl)c1ccccc1	8731206	RKSBVTRTWANRJE-INIZCTEOSA-N	283.758	4.639	50	40	CJGB	
O=C(CCCCBr)c1cccc2ccccc12	144907738	FNFCGSCHZMPLKN-UHFFFAOYSA-N	291.188	4.588	50	40	CJGB	
Cc1ccc(/C=C(/C#N)c2nc3ccccc3s2)cc1	33406130	VPFAXIJGKGUBIS-UVTDQMKNSA-N	276.364	4.669	50	40	CJGB	
O=C(CCCCCCl)c1ccc(C(F)(F)F)cc1	2392902	BPLWZJOHNMZAKP-UHFFFAOYSA-N	278.701	4.687	50	40	CJGB	
Cc1ccc(/C=C(/C#N)c2ccccc2)cc1Br	409366551	VZZAOGWWHGKJBV-DHDCSXOGSA-N	298.183	4.822	50	40	CJGB	
CC1=C(C#N)[C@H](c2ccccc2)C2=C(O)CC(C)(C)CC2=N1	19300938	IMOXWUARBMFPHD-KRWDZBQOSA-N	292.382	4.654	50	40	CJGB	
CCc1cc(CC)c(CCl)c(CC)c1CCl	3032888	XXIKZUPYGCXPGG-UHFFFAOYSA-N	259.220	4.851	50	40	CJGB	
N#C/C(=C/c1ccc(F)cc1)c1cccc(Cl)c1	408598597	FGXNWELGMYVBCX-JYRVWZFOSA-N	257.695	4.543	50	40	CJGB	
CC(C)(C)[Si](C)(C)O[C@](C)(CC=O)C1CCCCC1	536948767	RESGFMPWEPLFLX-MRXNPFEDSA-N	284.516	4.936	50	40	CJGB	
Cc1c(C(=O)CCCCl)cccc1-c1ccccc1	575358601	VPFFFRFRVNYVGZ-UHFFFAOYSA-N	272.775	4.864	50	40	CJGB	
CCCCc1ccc(C(=O)CCCCBr)cc1	575357736	NKKYGRSBJZWHSM-UHFFFAOYSA-N	297.236	4.777	50	40	CJGB	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)c1ccccn1	6045670	IYBJIBFYXUISJO-RGEXLXHISA-N	282.346	4.813	50	40	CJGB	
N#C/C(=C/c1ccc(Cl)s1)c1cccc(F)c1	409392422	MLNCQWDRHMQZHK-YFHOEESVSA-N	263.724	4.605	50	40	CJGB	
Cc1ccc2c(c1)[C@@H](Cl)c1ccccc1CS2	347418	WEKWAWSGOFOARR-HNNXBMFYSA-N	260.789	4.929	50	40	CJGB	
CCCN(CCCl)C1c2ccccc2-c2ccccc21	1671514	SLZOFDSOCBHHGD-UHFFFAOYSA-N	285.818	4.707	50	40	CJGB	
CCCCNC(C)(C)[C@@H](SS)c1cccs1	31719536	YXYPLPWGVYQASZ-NSHDSACASA-N	275.508	4.536	50	40	CJGB	
Cc1ccc(/C=C(/C#N)c2cccc(Cl)c2)cc1	408598624	GIBBUNNOJFKFIN-DHDCSXOGSA-N	253.732	4.713	50	40	CJGB	
CN(C)c1ccc(C=CC2=C/C(=C\C=O)CC(C)(C)C2)cc1	1857794946	YKVAAQQFFKJVOQ-LDVIYEIKSA-N	295.426	4.638	50	40	CJGB	
O=C(c1ccc(F)c(Cl)c1)[C@@H](Cl)c1ccccc1	212504256	BGCBBEHUGORFTG-ZDUSSCGKSA-N	283.129	4.642	50	40	CJGB	
CCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)ccc1O	409361111	QESYKPLQZPTDDL-ZROIWOOFSA-N	299.757	4.508	50	40	CJGB	
N#C/C(=C\c1ccccc1Cl)c1nc2ccccc2o1	11867887	RTXAAFIXUYDYNY-FMIVXFBMSA-N	280.714	4.545	50	40	CJGB	
O=C(CCCCCCl)c1cccc(OC(F)(F)F)c1	43212765	LQUNGNOQEGPKPH-UHFFFAOYSA-N	294.700	4.567	50	40	CJGB	
CCOc1cc(/C=C/C#N)ccc1OCc1ccc(C)cc1	33746202	VUZKINJPWBLQIT-SNAWJCMRSA-N	293.366	4.510	50	40	CJGB	
C[C@H](Cl)c1ncc(-c2ccc3c(c2)CCCC3)o1	72207533	XDJXKSLUYBQDJU-JTQLQIEISA-N	261.752	4.520	50	40	CJGB	
CCOC(CCCCCCCCCCl)OCC	45331780	CBGYUTQJILAMSR-UHFFFAOYSA-N	264.837	4.745	50	40	CJGB	in-vitro
N#C/C(=C/c1ccc(C#N)cc1)c1cccc2ccccc12	6496599	MBWXHIOCWIEDFM-PDGQHHTCSA-N	280.330	4.776	50	40	CJGB	
ClCCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1	4087508	WDPPNQZZJCRLOM-UHFFFAOYSA-N	290.834	4.772	50	40	CJGB	
Cc1c(CCl)nc2ccccc2c1OCc1ccccc1	66055113	PTNAVHVIDBXIJY-UHFFFAOYSA-N	297.785	4.861	50	40	CJGB	
O=C(c1ccc(F)cc1Cl)[C@H](Cl)c1ccccc1	127001414	QACZJSYBJKUVGA-CYBMUJFWSA-N	283.129	4.642	50	40	CJGB	
CCCCCCCC(=O)N/N=C/CCC1CCCCC1	100977887	LEKCQLVSQLYZMM-OBGWFSINSA-N	280.456	4.809	50	40	CJGB	
CS/C(Nc1ccccc1)=C(/C#N)Sc1ccccc1	5335887	UWRJBFLYNGOJDA-NXVVXOECSA-N	298.436	4.946	50	40	CJGB	
C[C@H](Cl)c1oc2ccccc2c(=O)c1-c1ccccc1	95837016	FGYUTTLKVHYHPT-NSHDSACASA-N	284.742	4.760	50	40	CJGB	
Cc1ccc(/C(C#N)=C/c2c(O)ccc3ccccc23)cc1	408579551	HRVSJAQNINZQRR-SFQUDFHCSA-N	285.346	4.918	50	40	CJGB	
C/C(C=O)=C(\Cl)c1ccc(-c2ccccc2F)cc1	165647	NGBBLTHFYAJMTC-LFIBNONCSA-N	274.722	4.661	50	40	CJGB	
Cc1ccsc1/C=C(\C#N)c1ccc(Cl)cc1	802017	YSGQQFNJGCRGAC-XYOKQWHBSA-N	259.761	4.774	50	40	CJGB	
O=C(Cl)c1cccc(-c2nc3cc(Cl)ccc3o2)c1	19737450	FIOYEQTZWHZGES-UHFFFAOYSA-N	292.121	4.527	50	40	CJGB	
C[Si](C)(C)Oc1c(Cl)cc(Cl)cc1Cl	195774018	RIYJZVOGDQXZPS-UHFFFAOYSA-N	269.631	4.861	50	40	CJGB