smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc2nc(-c3ccc(N=C=S)cc3)sc2c1	6550122	LDZBSJGNFLWZNJ-UHFFFAOYSA-N	282.393	5.006	50	40	CKGB	
C=C(Cl)[C@@](C)(Cl)CC[C@@H](Cl)C(C)(C)Cl	1856155	NQOZSSNSFWUVSE-SCZZXKLOSA-N	278.050	5.141	50	40	CKGB	
C[C@@H](CC(C)(C)C)/C(C=O)=C\C[C@@H](C)CC(C)(C)C	4404590	IRMCJLZXIRYKIB-LTAXBSGQSA-N	266.469	5.646	50	40	CKGB	
C/C=C(/C)CC/C=C\CO[Si](C)(C)C(C)(C)C	195760476	PCZNVUJKDMKJJL-CQTJGGOZSA-N	254.490	5.311	50	40	CKGB	
C[C@@H](SS[C@H](C)c1ccccc1)c1ccccc1	1609935	OJQUHFNDPJAUSR-ZIAGYGMSSA-N	274.454	5.890	50	40	CKGB	
CCCCCCCCCCc1ccc(N=C=S)cc1	2528211	KLRFMWXUZQXOFA-UHFFFAOYSA-N	275.461	6.104	50	40	CKGB	
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@](C)(O)C#N	97949795	DRBQMRYLEYMXTH-QRVBRYPASA-N	295.511	5.700	50	40	CKGB	
C[C@@H](CC(C)(C)C)/C(C=O)=C/C[C@@H](C)CC(C)(C)C	16892330	IRMCJLZXIRYKIB-FJOYCWEKSA-N	266.469	5.646	50	40	CKGB	
ClC[C@@H](Cl)CCCCCCC[C@H](Cl)CCl	100131763	VVAAXDBMZVCVPA-QWRGUYRKSA-N	294.093	5.410	50	40	CKGB	
Cc1cc(C(=O)[C@@H](Cl)c2ccccc2)cc(C)c1Cl	575357846	WDDROVVZRPYSJV-HNNXBMFYSA-N	293.193	5.120	50	40	CKGB	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1ccccc1	16450694	KMPHRQRSPYKVJB-MDWZMJQESA-N	274.150	5.058	50	40	CKGB	
Cc1cc(/C=C(/C#N)C(C)(C)C)c(C)n1-c1ccc(F)cc1	35227819	NRSIKBFOFWYWHG-WJDWOHSUSA-N	296.389	5.186	50	40	CKGB	
ClCc1ccc2nc(-c3ccccc3Cl)sc2c1	73635090	VMHSRXZJRXQRFR-UHFFFAOYSA-N	294.206	5.356	50	40	CKGB	
Cc1cc(/C=C(\C#N)c2ccccc2)c(C)n1C1CCCC1	408785736	YQKANMMGJCZVBF-CPNJWEJPSA-N	290.410	5.284	50	40	CKGB	
CC[C@@H](Cl)C(=O)c1c2ccccc2cc2ccccc12	575356894	LKIUOBOBGHDCKJ-MRXNPFEDSA-N	282.770	5.193	50	40	CKGB	
C=C(Cl)[C@](C)(Cl)CC[C@@H](Cl)C(C)(C)Cl	1856159	NQOZSSNSFWUVSE-PSASIEDQSA-N	278.050	5.141	50	40	CKGB	
Cc1ccc(/C(C#N)=C/c2c(Cl)cccc2Cl)cc1	72755	ALTPWGVMHAAFFO-UKTHLTGXSA-N	288.177	5.366	50	40	CKGB	
N#C/C(=C\c1ccc(Cl)cc1)c1ccc(Cl)cc1	289828	YWNTXOMZGAMPDE-UKTHLTGXSA-N	274.150	5.058	50	40	CKGB	
Cc1cc(/C=C(\C#N)c2ccc(Cl)cc2)c(C)n1C(C)C	559017	AZKLMXIAYFTKBR-LICLKQGHSA-N	298.817	5.403	50	40	CKGB	
CC(C)c1ccc2sc(C(=O)Cl)c(Cl)c2c1	40448973	INEKWJMXIUOBHP-UHFFFAOYSA-N	273.184	5.057	50	40	CKGB	
Cc1ccc(C(=O)[C@H](Cl)c2ccccc2)c2ccccc12	575358659	LZOVGJMAXWVRNW-GOSISDBHSA-N	294.781	5.311	50	40	CKGB	
CCCCCCCc1ccc(C(=O)C(C)(C)CCl)cc1	575357710	YARROMYCUGCYAL-UHFFFAOYSA-N	294.866	5.647	50	40	CKGB	
Cc1ccc(SSc2ccc(C)cc2C)c(C)c1	2569243	RPYHJOQRKNEXCU-UHFFFAOYSA-N	274.454	5.720	50	40	CKGB	
CCC[C@@H](C)c1cc(C(C)C)cc(CCl)c1C	71782711	VCIQJTIYJQNUCZ-GFCCVEGCSA-N	252.829	5.761	50	40	CKGB	
CC(C)c1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1	408548820	LQQLJLRGUFIQFQ-XKZIYDEJSA-N	297.401	6.027	50	40	CKGB	
S=C=Nc1cc(Cl)c(Cl)c(Cl)c1Cl	2390075	NUNOYNAFGFABBD-UHFFFAOYSA-N	272.971	5.035	50	40	CKGB	
ClCC/C(=C(\Cl)c1ccccc1)c1ccccc1	104147644	QCGKFPKZJMWOAV-FOCLMDBBSA-N	277.194	5.423	50	40	CKGB	
Cc1c(Cl)c(C)c(Cl)c(CCl)c1Cl	1728706	WCFKFWHRFXSDDI-UHFFFAOYSA-N	257.975	5.002	50	40	CKGB	
O=C(CCCCCCCl)c1ccc(Cl)c(Cl)c1	43212714	ASKKSNVLIIEYBC-UHFFFAOYSA-N	293.621	5.365	50	40	CKGB	
S=C=Nc1c(Cl)c(Cl)cc(Cl)c1Cl	2528085	DWJBOECIDDLGFI-UHFFFAOYSA-N	272.971	5.035	50	40	CKGB	
O=C(c1cccc(Cl)c1Cl)[C@H](Cl)c1ccccc1	127003258	QEYNLUCGJHJIMM-GFCCVEGCSA-N	299.584	5.156	50	40	CKGB	
CCc1cc(C(=O)[C@H](Cl)c2ccccc2)ccc1Cl	575358906	IVXDWXSUWJRBBI-OAHLLOKOSA-N	293.193	5.065	50	40	CKGB	
N#C/C(=C\c1cccs1)c1ccc(Cl)c(Cl)c1	408587153	RFMYMTPKPHNBLE-UXBLZVDNSA-N	280.179	5.119	50	40	CKGB	
Cl[C@@H]1C[C@@H]2c3ccccc3[C@H]1c1ccccc1[C@@H]2Cl	104254875	INAFNRQVSBMULW-NCOADZHNSA-N	289.205	5.207	50	40	CKGB	
C[C@]12CC3CC(P(=O)(Cl)Cl)(C1)C[C@](C)(C3)C2	102130210	LFRKOYYWJBTMLI-BFUDSRACSA-N	281.163	5.406	50	40	CKGB	
Cc1sc(-c2ccc(C(C)(C)C)cc2)nc1CCl	215718524	UIIGXXMWZLSNKT-UHFFFAOYSA-N	279.836	5.155	50	40	CKGB	
Cc1cc(/C=C(\C#N)c2ccccc2)c(C)n1-c1ccccc1	975493	JCWIBGUVPAZGAR-XSFVSMFZSA-N	298.389	5.158	50	40	CKGB	
ClC[C@H](c1ccc(Cl)cc1)c1ccccc1Cl	2043880	NZTOLWBXRJOJED-CYBMUJFWSA-N	285.601	5.364	50	40	CKGB	
CCCCCCCC/C=C\CCCCCCCCCl	100010056	IFABLCIRROMTAN-KTKRTIGZSA-N	286.931	7.263	50	40	CKGB	in-vitro
ClCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	1760547	ZULBFSSEZXLFIV-UHFFFAOYSA-N	298.811	5.692	50	40	CKGB	
Cc1c(C)c(C)c([C@H](Cl)c2ccccc2)c(C)c1C	2577609	BWWSWNDNEGFULM-GOSISDBHSA-N	272.819	5.557	50	40	CKGB	
O=[P@](Cl)(Cc1ccccc1Cl)C1CCCCC1	110167438	XVBHHGAXJQFERD-QGZVFWFLSA-N	291.158	5.690	50	40	CKGB	
CC(C)[Si](OCc1cccc(F)c1)(C(C)C)C(C)C	195944107	DPUIAOLXDMADSV-UHFFFAOYSA-N	282.475	5.518	50	40	CKGB	
CCCCc1ccc(C#CC(C)(C)O[Si](C)(C)C)cc1	575180683	REJORMPJCXKDIW-UHFFFAOYSA-N	288.507	5.011	50	40	CKGB	
ClCc1ccc2nc(-c3ccc(Cl)cc3)sc2c1	73635198	OCZBYETVJQMTPP-UHFFFAOYSA-N	294.206	5.356	50	40	CKGB	
Clc1ccc(SSc2ccccc2)cc1	1684059	NUWGHEZSJWEUEV-UHFFFAOYSA-N	252.791	5.139	50	40	CKGB	
CC(C)(C)[P@](=O)(Cl)C12CC3CC(CC(C3)C1)C2	102332938	IBGDAOQIPPRYBK-KXDCYIHDSA-N	274.772	5.271	50	40	CKGB	
N#C/C(=C/c1ccccc1)c1nc2cc(Cl)ccc2s1	96998064	KONBWHOSNYBESS-WQLSENKSSA-N	296.782	5.014	50	40	CKGB	
CCCCCCCc1ccc(C(=O)[C@H](C)Cl)cc1	575357580	RIEBZEHOSGZVJI-ZDUSSCGKSA-N	266.812	5.010	50	40	CKGB	
ClCc1ccc2nc(-c3cccc(Cl)c3)sc2c1	73635181	GMDDEMAUMAPUCA-UHFFFAOYSA-N	294.206	5.356	50	40	CKGB	
C1CCC2(CC1)SSC1(CCCCC1)S2	1615054	JMYOFHYPWLGLKX-UHFFFAOYSA-N	260.493	5.435	50	40	CKGB	
CCCCCCCC/C(C=O)=C/c1ccc(C)cc1	104131367	MDLLVDIAXFGVSC-JXAWBTAJSA-N	258.405	5.328	50	40	CKGB	
CCC1(CC)C=C[C@H](Br)CC1(CC)CC	104147083	WNJLCWFBQWDBCC-LBPRGKRZSA-N	273.258	5.323	50	40	CKGB	
Cl[C@@H]1Cc2ccc(cc2)[C@H](Cl)Cc2ccc1cc2	100004065	VRBFTYUMFJWSJY-HZPDHXFCSA-N	277.194	5.045	50	40	CKGB	
Clc1ccc([C@H](c2ccccc2)C(Cl)Cl)cc1	1691409	WGVZTXVTROOVLN-ZDUSSCGKSA-N	285.601	5.276	50	40	CKGB	in-vitro
Fc1ccc([C@H](Cl)c2ccc(C(F)(F)F)cc2)cc1	49135205	GBFCUJJCFMKMKT-CYBMUJFWSA-N	288.671	5.173	50	40	CKGB	
CCC1CCC(C2CCC(Br)CC2)CC1	59087444	ZUDARTOJPANYEN-UHFFFAOYSA-N	273.258	5.157	50	40	CKGB	
CC[C@@H](C)c1ccc(-c2cnc([C@H](C)Cl)o2)cc1	72207525	OKETYTPYHABHCY-MNOVXSKESA-N	263.768	5.155	50	40	CKGB	
Cc1cc(C)c(C)c(S[C@@H]2CCC[C@H]2Cl)c1C	496272	KYPAMKSYCRLZFT-ZIAGYGMSSA-N	268.853	5.172	50	40	CKGB	
CCc1ccc(/C(C#N)=C\c2cccc3ccccc23)cc1	5328315	BMRNIAQQOZYCOO-ZHZULCJRSA-N	283.374	5.466	50	40	CKGB	
CCc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1	408551649	OVIRKEPGAWUPTA-BKUYFWCQSA-N	283.374	5.466	50	40	CKGB	
O=C(CCCCl)c1c2ccccc2cc2ccccc12	575356851	FEKHMXJLHQLJDR-UHFFFAOYSA-N	282.770	5.195	50	40	CKGB	
CCn1c(C)c(/C=C(/C#N)c2ccccc2)c2ccccc21	409362267	ISPPLFPNQWIKPF-LGMDPLHJSA-N	286.378	5.034	50	40	CKGB	
CCCCc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	575357407	CISWFLLDNQGKTP-QGZVFWFLSA-N	286.802	5.192	50	40	CKGB	
FS(F)(F)(F)(F)c1ccc(CBr)cc1	97949928	BFHGXKUYFXAMOZ-UHFFFAOYSA-N	297.086	5.239	50	40	CKGB	in-vitro
C/C=C(/C)CC/C=C/CO[Si](C)(C)C(C)(C)C	195760477	PCZNVUJKDMKJJL-ZETNQCNLSA-N	254.490	5.311	50	40	CKGB	
N#C/C(=C\c1cccc(Cl)c1)c1nc2ccccc2s1	5129914	GQPORKUFBQFBRI-XYOKQWHBSA-N	296.782	5.014	50	40	CKGB	
N#C/C(=C/c1ccc(F)cc1)c1ccc2ccccc2c1	34719819	WQHLIHFUUZBEMJ-WQRHYEAKSA-N	273.310	5.043	50	40	CKGB	
Cc1cc(C)c(C)c(S[C@H]2CCC[C@H]2Cl)c1C	496271	KYPAMKSYCRLZFT-KGLIPLIRSA-N	268.853	5.172	50	40	CKGB	
CCCCCCc1ccc(C(=O)CCCCCl)cc1	575357722	YSXPFNNIAGVEDJ-UHFFFAOYSA-N	280.839	5.401	50	40	CKGB	
CC[C@@H](C)c1ccc(-c2cnc([C@@H](C)Cl)o2)cc1	72207523	OKETYTPYHABHCY-GHMZBOCLSA-N	263.768	5.155	50	40	CKGB	
CCCCCCCSSCCCCCCC	100005814	IFGAFLQUAVLERP-UHFFFAOYSA-N	262.528	6.309	50	40	CKGB	
S=C=NCCCCCCCCCCCCN=C=S	104161775	VFHJZSHCDXOHJV-UHFFFAOYSA-N	284.494	5.093	50	40	CKGB	in-vitro
CCCCCCCCOCC[C@H](C)CCBr	114639370	XMOOXYPQCOIELJ-CQSZACIVSA-N	293.289	5.175	50	40	CKGB	
ClC[C@H](Cl)CCCCCCC[C@@H](Cl)CCl	2539164	VVAAXDBMZVCVPA-GHMZBOCLSA-N	294.093	5.410	50	40	CKGB	
N#C/C(=C/Nc1ccc(Cl)cc1Cl)c1ccsc1	100329311	XUOWZWJUCICKBQ-YFHOEESVSA-N	295.194	5.031	50	40	CKGB	
CCCCCCC#CC(C)(C)OOC(C)(C)CCC	2297045	IJRJBFMPXJZYAW-UHFFFAOYSA-N	268.441	5.266	50	40	CKGB	
Cc1ccc(/C(C#N)=C/c2cccc3ccccc23)cc1	40144624	NFFYRZCJEXIGES-CPNJWEJPSA-N	269.347	5.212	50	40	CKGB	
O=C(c1csc2ccccc12)[C@H](Cl)c1ccccc1	126970083	DQZFRMPLJSXCRQ-OAHLLOKOSA-N	286.783	5.064	50	40	CKGB	
CCCCN(CCCl)C1c2ccccc2-c2ccccc21	1671510	IWCYWNWCAPDMFU-UHFFFAOYSA-N	299.845	5.097	50	40	CKGB	
CC(C)C1=CC[C@@H]2C(=C1)CC[C@H]1[C@](C)(N=C=O)CCC[C@]21C	4721805	FMIZDUFZXVZRQO-UAFMIMERSA-N	299.458	5.210	50	40	CKGB	
COc1cc(C)c(/C=C(\C#N)c2ccccc2)cc1C(C)C	408850883	FKADMIRRRQSOPU-WOJGMQOQSA-N	291.394	5.191	50	40	CKGB	
Cc1cc(C)c(/C=C(/C#N)c2ccc3ccccc3c2)c(C)c1	408549641	WBTYTBAFJHZAPK-BKUYFWCQSA-N	297.401	5.829	50	40	CKGB	
CCCCCCC[C@H](Cl)CC(Cl)(Cl)Cl	2539155	YJYOJVPCYHTCSR-VIFPVBQESA-N	280.066	5.715	50	40	CKGB	
N#C/C(=C/c1ccc(Cl)cc1)c1cccc(Cl)c1	408598939	LPIWWEFBJNILRA-JYRVWZFOSA-N	274.150	5.058	50	40	CKGB	
CCN(CCCl)Cc1c2ccccc2cc2ccccc12	1646306	CLWHBZKQDPUJEU-UHFFFAOYSA-N	297.829	5.054	50	40	CKGB	
N#C/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2s1	4039488	USFXVNGXQXIMII-FMIVXFBMSA-N	296.782	5.014	50	40	CKGB	
O=C(CCCCCCCl)c1ccc(C(F)(F)F)cc1	2392903	KNVAUEYSCBGRSK-UHFFFAOYSA-N	292.728	5.077	50	40	CKGB	
N#C/C(=C/c1cccc(Cl)c1)c1ccc2ccccc2c1	408549834	ZYERFXKHFMKREN-ZDLGFXPLSA-N	289.765	5.557	50	40	CKGB	
O=C(Cl)c1sc2c(ccc3ccccc32)c1Cl	22114898	GFUICULWRIDNNX-UHFFFAOYSA-N	281.163	5.087	50	40	CKGB	
CCCCC/C=C/C/C=C/C/C=C\CCCCC(=O)Cl	90427603	MAAVGFJWXMUHAT-RNCOHGIQSA-N	296.882	6.341	50	40	CKGB	
CC1=C(/C=C/C(C)=C/C=C\C(C)=C/C=O)C(C)(C)CCC1	62228197	NCYCYZXNIZJOKI-PXXZYBOJSA-N	284.443	5.717	50	40	CKGB	in-vitro
CCC[C@H]1CC[C@H](c2ccc(CBr)cc2)CC1	352067583	HNAQEVUIXDRQOE-CTYIDZIISA-N	295.264	5.655	50	40	CKGB	
CC(C)c1ccc(/C=C(/C#N)c2ccccc2F)cc1	33748218	ACPYVWRDFISDOP-WJDWOHSUSA-N	265.331	5.013	50	40	CKGB	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)c1ccccc1	1706654	OIFIBIHDOBPTDR-QNGOZBTKSA-N	281.358	5.418	50	40	CKGB	
CCCCCCC[C@@H](Cl)CC(Cl)(Cl)Cl	103624097	YJYOJVPCYHTCSR-SECBINFHSA-N	280.066	5.715	50	40	CKGB	
O=C(c1cc(Cl)ccc1Cl)[C@H](Cl)c1ccccc1	127028040	VRLDCKZCPFTBEU-CYBMUJFWSA-N	299.584	5.156	50	40	CKGB	
CC[C@H](Cl)C(=O)c1c2ccccc2cc2ccccc12	575356892	LKIUOBOBGHDCKJ-INIZCTEOSA-N	282.770	5.193	50	40	CKGB	
CC[C@@H](Cl)C(=O)c1cc2ccccc2c2ccccc12	575359194	YLZGQYYIFXSNHE-QGZVFWFLSA-N	282.770	5.193	50	40	CKGB	
CC[C@H](Cl)C(=O)c1sc2ccc(Cl)cc2c1C	575362410	YWGJMRSELHJWHW-JTQLQIEISA-N	287.211	5.063	50	40	CKGB	
C[Si](C)(C)OCCCCCCCCCCCS	198526679	KDANIPCBTCECJO-UHFFFAOYSA-N	276.562	5.279	50	40	CKGB	
CCOc1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1Cl	408579231	DYSZNLCNCVGOQU-MHWRWJLKSA-N	297.785	5.111	50	40	CKGB	
N#C/C(=C/c1ccc(-c2ccc(F)cc2)o1)c1ccccc1	33299652	DSVOLLQJZJADNS-VBKFSLOCSA-N	289.309	5.150	50	40	CKGB	
CC(C)Cc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	575357444	KXJSIIJONLVPJC-QGZVFWFLSA-N	286.802	5.048	50	40	CKGB	
O=C(c1ccc2ccccc2c1)[C@H](Cl)c1ccccc1	211934009	CEYBNOZKJYUEFE-QGZVFWFLSA-N	280.754	5.003	50	40	CKGB	
Cc1ccsc1/C=C(/C#N)c1ccc(C(F)(F)F)cc1	408994955	JYLXMPBDQKIOEC-WQLSENKSSA-N	293.313	5.140	50	40	CKGB	
CC(C)c1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409394356	ZICQIXGOPVQVDQ-YVLHZVERSA-N	265.331	5.013	50	40	CKGB	
O=C(c1ccc(Cl)cc1Cl)[C@H](Cl)c1ccccc1	126968179	LJFBWCHNBWUMAD-CYBMUJFWSA-N	299.584	5.156	50	40	CKGB	
CC(C)c1ccc([C@@H](Br)C2CCC2)cc1	71102366	FOGLYJXQQATCFD-AWEZNQCLSA-N	267.210	5.046	50	40	CKGB	
Cc1c(C(=O)CCCCCl)cccc1-c1ccccc1	575358583	UHDITMQWBQSNAM-UHFFFAOYSA-N	286.802	5.254	50	40	CKGB	
CCC1(CC)C=C[C@@H](Br)CC1(CC)CC	1669175	WNJLCWFBQWDBCC-GFCCVEGCSA-N	273.258	5.323	50	40	CKGB	
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@](C)(O)C#N	97949798	DRBQMRYLEYMXTH-FHWLQOOXSA-N	295.511	5.700	50	40	CKGB	
CCOc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1	408549451	TVRDFJWEQYOMHU-MOSHPQCFSA-N	299.373	5.303	50	40	CKGB	
Cc1c(C(=O)CCCCl)sc2ccc(Cl)cc12	575362384	XXFYUBNOOMHNKS-UHFFFAOYSA-N	287.211	5.065	50	40	CKGB	
CCCCCCc1ccc(C(=O)CCCCl)cc1	36180575	GTRKUHGZQUHUSC-UHFFFAOYSA-N	266.812	5.011	50	40	CKGB	
C[Si](C)(C)OC1(C#N)CCCCCCCCCCC1	169808806	OPORNEWTBNQMLU-UHFFFAOYSA-N	281.516	5.405	50	40	CKGB	
N#C/C(=C\c1cccc2ccccc12)c1ccc(Cl)cc1	75448	FVYQZSOKZIVXHI-SFQUDFHCSA-N	289.765	5.557	50	40	CKGB	
O=C(c1cc(Cl)cc(Cl)c1)[C@@H](Cl)c1ccccc1	127008836	NLFLEFHDXPBCAR-ZDUSSCGKSA-N	299.584	5.156	50	40	CKGB	
C=CCCCCCCCCCCCCBr	83428650	XFIUQCOWFQFWBL-UHFFFAOYSA-N	275.274	5.858	50	40	CKGB	
Clc1ccccc1C(Cl)c1ccccc1Cl	332409	QJJLTDWQNIETNH-UHFFFAOYSA-N	271.574	5.322	50	40	CKGB	
N#C/C(=C/c1cccc(Cl)c1)c1nc2ccccc2s1	83309089	GQPORKUFBQFBRI-WQLSENKSSA-N	296.782	5.014	50	40	CKGB	
N#C/C(=C/c1ccc(Cl)cc1)c1ccc2ccccc2c1	408548868	MMBCXAFAVBJHCH-WQRHYEAKSA-N	289.765	5.557	50	40	CKGB	
COc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)c(C)c1	408549748	YELJBTJLMYGDOM-NDENLUEZSA-N	299.373	5.221	50	40	CKGB	
Cc1c(C(=O)C(C)(C)CCl)cccc1-c1ccccc1	575358166	AXPURRQYBBUEKR-UHFFFAOYSA-N	286.802	5.110	50	40	CKGB	
Fc1ccc([C@@H](Cl)c2ccc(C(F)(F)F)cc2)cc1	2534113	GBFCUJJCFMKMKT-ZDUSSCGKSA-N	288.671	5.173	50	40	CKGB	
Cc1ccc(/C=C(/C#N)c2ccc(Cl)c(Cl)c2)cc1	408589251	ZMIKVYANXJKZGQ-ZSOIEALJSA-N	288.177	5.366	50	40	CKGB	
CCCC[C@@H](CC)CSSC[C@H](CC)CCCC	4743316	WVMGFFQOSGJMRW-HZPDHXFCSA-N	290.582	6.801	50	40	CKGB	
C=C(Cl)[C@@](C)(Cl)CC[C@H](Cl)C(C)(C)Cl	1856158	NQOZSSNSFWUVSE-WPRPVWTQSA-N	278.050	5.141	50	40	CKGB	
CCCCCCCCCCC[C@@H](Cl)CCl	2539160	VRBDBQWBMYXHDY-CYBMUJFWSA-N	253.257	5.754	50	40	CKGB	
CCCCC/C=C\C/C=C/CCCCCCCC(=O)Cl	14616241	FBWMYSQUTZRHAT-IXWMQOLASA-N	298.898	6.565	50	40	CKGB	
CC[C@H](Cl)C(=O)c1cc2ccccc2c2ccccc12	575359193	YLZGQYYIFXSNHE-KRWDZBQOSA-N	282.770	5.193	50	40	CKGB	
O=C(c1cccc2ccccc12)[C@H](Cl)c1ccccc1	211925602	DBEGUNXFNSBQRK-QGZVFWFLSA-N	280.754	5.003	50	40	CKGB	
N#C/C(=C/c1cccc(Cl)c1Cl)c1ccccc1	17198609	CLPXUEQGKUISRF-LCYFTJDESA-N	274.150	5.058	50	40	CKGB	
C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@H](Cl)CC[C@]3(C)[C@H]1CC2	118932993	UUISLGPMJQQDHN-UGCZWRCOSA-N	292.894	5.947	50	40	CKGB	
COc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1C	408549235	RFHXHHFNTBIFIQ-NDENLUEZSA-N	299.373	5.221	50	40	CKGB	
Cc1ccsc1/C=C(/C#N)c1ccc2ccccc2c1	6861306	FRSIOOJSEFYLEJ-BOPFTXTBSA-N	275.376	5.274	50	40	CKGB	
C=C(C)Cc1cccc(O[Si](C)(C)C(C)(C)C)c1	575114452	NQYBDXOYWAWXEE-UHFFFAOYSA-N	262.469	5.189	50	40	CKGB	
Cc1cc(C)c(C)c(S[C@H]2CCCC[C@H]2Cl)c1C	2262193	JAHOCKDKKIXGDE-CABCVRRESA-N	282.880	5.562	50	40	CKGB	
CCCOc1ccccc1/C=C(\C#N)c1ccc(Cl)cc1	76539929	MRPJNBTUOMDOEX-FOWTUZBSSA-N	297.785	5.193	50	40	CKGB	
C/C=C(\C)CC/C=C\CO[Si](C)(C)C(C)(C)C	195760474	PCZNVUJKDMKJJL-WBCUMWNESA-N	254.490	5.311	50	40	CKGB	
O=C(CCCCCCCl)c1ccc(Cl)cc1Cl	43212753	ZIWWUYVSEYCNAO-UHFFFAOYSA-N	293.621	5.365	50	40	CKGB	
Cl[C@@H]1CCCC[C@@H]1C(C1CCCCC1)C1CCCCC1	1578682	IQGDKQNNLVIAME-ZWKOTPCHSA-N	296.926	6.561	50	40	CKGB	
Cl[C@@H]1CCCC[C@H]1C(C1CCCCC1)C1CCCCC1	1578683	IQGDKQNNLVIAME-QZTJIDSGSA-N	296.926	6.561	50	40	CKGB	
Cl[C@@H]1c2ccccc2OC2(CCCCCC2)[C@H]1Cl	4610827	KKWZICKKYPIOCS-KGLIPLIRSA-N	285.214	5.059	50	40	CKGB	
CCCCCCCC[C@@H](Cl)CC(Cl)(Cl)Cl	103602473	ODAZSCPXVDQPGL-SNVBAGLBSA-N	294.093	6.105	50	40	CKGB	
O=[P@@](Cl)(Cc1ccccc1Cl)C1CCCCC1	110167443	XVBHHGAXJQFERD-KRWDZBQOSA-N	291.158	5.690	50	40	CKGB	
Cc1cc2c(cc1CCl)C(C)(C)CCC2(C)C	1758695	QNLTUNPTKWIYFK-UHFFFAOYSA-N	250.813	5.083	50	40	CKGB	
ClC[C@@H](Cl)CCCCCC[C@H](Cl)CCl	2382784	VXBHNYIEBLRXAW-UWVGGRQHSA-N	280.066	5.019	50	40	CKGB	
CC(C)[Si](Oc1cccc(Cl)c1)(C(C)C)C(C)C	196307220	ZOJARXQNDARSRY-UHFFFAOYSA-N	284.903	5.894	50	40	CKGB	
CCCc1ccc(-c2ccc(C(=O)[C@@H](C)Cl)cc2)cc1	575359069	QQQJZUVPWUVUKH-CYBMUJFWSA-N	286.802	5.116	50	40	CKGB	
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)Cl	38166943	MRKXCQPDRPTZCG-IUQGRGSQSA-N	296.882	6.341	50	40	CKGB	
ClCCCCn1c(-c2ccccc2)cc2ccccc21	2577980	NJSKWFPAHCCJDJ-UHFFFAOYSA-N	283.802	5.327	50	40	CKGB	
CC(C)[Si](OCc1ccccc1F)(C(C)C)C(C)C	196067385	IHMYOJFZPKCXJT-UHFFFAOYSA-N	282.475	5.518	50	40	CKGB	
Cl[C@H]1Cc2ccc(cc2)[C@@H](Cl)Cc2ccc1cc2	100004062	VRBFTYUMFJWSJY-HOTGVXAUSA-N	277.194	5.045	50	40	CKGB	
Cc1cc(/C=C(/C#N)c2ccccc2F)c(C)n1C(C)(C)C	107696438	UTYBJRQUNXSVOJ-WJDWOHSUSA-N	296.389	5.063	50	40	CKGB	
O=C(c1ccc(Cl)c(Cl)c1)[C@@H](Cl)c1ccccc1	127057331	BEYUXGYBHUUEOU-ZDUSSCGKSA-N	299.584	5.156	50	40	CKGB	
Cc1cc(C(=O)Cl)sc1-c1ccc(C(C)C)cc1	408715142	DTJKBHWNYKYDRC-UHFFFAOYSA-N	278.804	5.226	50	40	CKGB	
CCCCCCCc1ccc(C(=O)CCCCl)cc1	575357611	TXZDFPHTFZXLEJ-UHFFFAOYSA-N	280.839	5.401	50	40	CKGB	
N#CC(C#N)=Cc1c2oc3ccccc3cc-2c2ccccc12	3222712	RTYLELYAECQJRT-UHFFFAOYSA-N	294.313	5.121	50	40	CKGB	
N#C/C(=C\c1cccc(Oc2ccccc2)c1)c1ccccc1	1628705	DPFAIDMMMKMGKQ-XMHGGMMESA-N	297.357	5.543	50	40	CKGB	
O=C(c1csc2ccccc12)[C@@H](Cl)c1ccccc1	126969886	DQZFRMPLJSXCRQ-HNNXBMFYSA-N	286.783	5.064	50	40	CKGB	
N#C/C(=C\c1ccc(Cl)s1)c1ccc(Cl)cc1	567498	HKJIHJHIIHUGRM-JXMROGBWSA-N	280.179	5.119	50	40	CKGB	
CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1	12496771	NCYCYZXNIZJOKI-LYJDTWPQSA-N	284.443	5.717	50	40	CKGB	in-vitro
C[C@]12CC[C@@H](Cl)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12	71873479	GBGACQPAYVDHJA-UDCICVEGSA-N	294.910	6.027	50	40	CKGB	
N#C/C(=C/c1ccc(Cl)c(Cl)c1)c1ccccc1F	34718618	NOOMJQOWUDWHBK-XFFZJAGNSA-N	292.140	5.197	50	40	CKGB	
CCCCCCCCN(CCCCCCCC)NC(C)=O	104078983	MGZXYQKNJNKGBN-UHFFFAOYSA-N	298.515	5.061	50	40	CKGB	
CC(/C=C/C=C(C)/C=C/[C@@H]1[C@@H](C)CCCC1(C)C)=C\C=O	29338885	UREHIXRTGAZOND-VHSRWIGOSA-N	286.459	5.653	50	40	CKGB	
CCOc1ccc(Cl)cc1/C=C(\C#N)c1ccc(C)cc1	560368	RJKADKDPFNLHCC-MHWRWJLKSA-N	297.785	5.111	50	40	CKGB	
Cc1cccc(/C=C(/C#N)c2ccc3ccccc3c2)c1	107795603	QHPOTZFEHTXDBS-NDENLUEZSA-N	269.347	5.212	50	40	CKGB	
N#C/C(=C/c1ccccc1Cl)c1nc2ccccc2s1	13618398	RHTCWNRZDLOQQI-XFXZXTDPSA-N	296.782	5.014	50	40	CKGB	
O=C(c1c(Cl)cccc1Cl)[C@H](Cl)c1ccccc1	127028473	WZFSGWNFYSWBNU-CYBMUJFWSA-N	299.584	5.156	50	40	CKGB	
ClP(Cl)[C@@H]1CCCC[C@H]1P(Cl)Cl	141473196	IHJUBRKHJCRBAO-PHDIDXHHSA-N	285.906	5.877	50	40	CKGB	
CC(=O)c1cc(Cl)cc(S(F)(F)(F)(F)F)c1	97949970	MOKYPWIXBPTSMM-UHFFFAOYSA-N	280.645	5.200	50	40	CKGB	
N#C/C(=C/c1ccccc1Cl)c1ccc2ccccc2c1	408548303	FYQFDUDGTQBNAQ-PDGQHHTCSA-N	289.765	5.557	50	40	CKGB	
Clc1ccc([C@@H](c2ccccc2)C(Cl)Cl)cc1	2043938	WGVZTXVTROOVLN-CYBMUJFWSA-N	285.601	5.276	50	40	CKGB	in-vitro
O=C(CCCCCCCl)c1ccccc1C(F)(F)F	2392915	ZIYGNAUXTFGCGF-UHFFFAOYSA-N	292.728	5.077	50	40	CKGB	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C#N)C(C)(C)CCC1	33980182	LKTQCZNCSHAYSX-OVSJKPMPSA-N	281.443	6.042	50	40	CKGB	in-vitro
CC/C=C/C/C=C\C/C=C\CCCCCCCC(=O)Cl	90372540	MRKXCQPDRPTZCG-NSAMXNATSA-N	296.882	6.341	50	40	CKGB	
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@H](Cl)CC[C@]3(C)[C@H]1CC2	118914080	GBGACQPAYVDHJA-PHFHYRSDSA-N	294.910	6.027	50	40	CKGB	
CCCCCCCCOCC[C@@H](C)CCBr	114639367	XMOOXYPQCOIELJ-AWEZNQCLSA-N	293.289	5.175	50	40	CKGB	
Cc1ccc2c(ccc3cc(CBr)ccc32)c1	1600027	LCGHGGGQDGYDDL-UHFFFAOYSA-N	285.184	5.196	50	40	CKGB	
CCCCCCCCCCCCCC(=O)OCCCl	100076879	MPNMNLLETRXDEX-UHFFFAOYSA-N	290.875	5.470	50	40	CKGB	
CCCCCCCCCC[C@H](CCl)OCCCl	100924695	DQQWEFNPRMZVDN-CQSZACIVSA-N	283.283	5.380	50	40	CKGB	
C=CCn1c(C)c(/C=C(\C#N)c2ccccc2)c2ccccc21	408806497	AZFRUAUDUCUNIX-NBVRZTHBSA-N	298.389	5.200	50	40	CKGB	
C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C[C@H](Cl)CC[C@@]3(C)[C@@H]1CC2	627260050	GBGACQPAYVDHJA-JUZIFECCSA-N	294.910	6.027	50	40	CKGB	
C=C(C)[C@@H]1CC[C@@H](C)C[C@H]1O[Si](CC)(CC)CC	219796891	QDGQZLCYARHERV-OWCLPIDISA-N	268.517	5.389	50	40	CKGB	
CC[C@H](C)N(CCCl)C1c2ccccc2-c2ccccc21	6412286	ISZWVVYMWGKDPL-AWEZNQCLSA-N	299.845	5.096	50	40	CKGB	
N#C/C(=C/c1cccc(Cl)c1)c1cccc2ccccc12	6496619	YYVUTELEIJHHHO-WJDWOHSUSA-N	289.765	5.557	50	40	CKGB	
CC(C)[Si](Oc1cccc(F)c1F)(C(C)C)C(C)C	196162688	IQLFOKMGTPEUDU-UHFFFAOYSA-N	286.438	5.519	50	40	CKGB	
Fc1ccc(S(F)(F)(F)(F)F)c(Cl)c1	1857780006	RWSWPIWCANRXJQ-UHFFFAOYSA-N	256.598	5.137	50	40	CKGB	
N#C/C(=C/C=C/c1ccco1)c1ccc2ccccc2c1	408549718	XNPNBSBCRIOPMA-LYCDSSBJSA-N	271.319	5.053	50	40	CKGB	
CCCC/C=N/NC(=O)CCCCCCCCCCC	97962843	VWWRNQCMXKSJPH-FBMGVBCBSA-N	282.472	5.200	50	40	CKGB	
CCCCCCCc1ccc(C(=O)[C@H](Cl)CC)cc1	575357576	RHTQPNACUKKEBG-MRXNPFEDSA-N	280.839	5.400	50	40	CKGB	
CCCCCCN(CCCCl)CCCCCC	5418442	QSPLPXACQXLEMY-UHFFFAOYSA-N	261.881	5.078	50	40	CKGB	
ClC[C@@H](Cl)CCCCCCC[C@@H](Cl)CCl	100131765	VVAAXDBMZVCVPA-PHIMTYICSA-N	294.093	5.410	50	40	CKGB	
C=C(Cl)[C@](C)(Cl)CC[C@H](Cl)C(C)(C)Cl	1856160	NQOZSSNSFWUVSE-WCBMZHEXSA-N	278.050	5.141	50	40	CKGB	
N#C/C(=C\c1cccc(F)c1)c1ccc(Cl)cc1Cl	6602082	QLQVBFKCBHGIMO-IZZDOVSWSA-N	292.140	5.197	50	40	CKGB	
CC1=C(/C=C\C(C)=C/C=C\C(C)=C/C=O)C(C)(C)CCC1	8613223	NCYCYZXNIZJOKI-PZNZPNBUSA-N	284.443	5.717	50	40	CKGB	in-vitro
CC(C)(C)c1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1	575357551	KUGUWYUDZSWOBG-INIZCTEOSA-N	286.802	5.147	50	40	CKGB	
Cl[C@H]1Cc2ccc(cc2)[C@H](Cl)Cc2ccc1cc2	100004063	VRBFTYUMFJWSJY-IYBDPMFKSA-N	277.194	5.045	50	40	CKGB	
CCCCCc1ccc(C(=O)CCCCCl)cc1	575358792	DMMBNTDWGHGWTO-UHFFFAOYSA-N	266.812	5.011	50	40	CKGB	
CC1=C(/C=C/C(C)=C/C=C\C(C)=C/C#N)C(C)(C)CCC1	200380430	LKTQCZNCSHAYSX-PXXZYBOJSA-N	281.443	6.042	50	40	CKGB	
CCCCCCCCCCC1C(C#N)=C(C)NC(C)=C1C#N	100980361	NYPBQRKANOOLLX-UHFFFAOYSA-N	299.462	5.332	50	40	CKGB	
O=C(Cl)c1sc2cc(Cl)cc(Cl)c2c1Cl	3882351	WCUDMYRHHDXKDM-UHFFFAOYSA-N	299.993	5.241	50	40	CKGB	
CC[C@H](C)Oc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409392129	LIGABRSIAZDFOL-FMNVXAMXSA-N	295.357	5.067	50	40	CKGB	
CC(C)[Si](Oc1cccc(F)c1)(C(C)C)C(C)C	196016138	NBDLWZHLXCTHJC-UHFFFAOYSA-N	268.448	5.380	50	40	CKGB	
CCCCCCCC/C(C=O)=C\c1ccc(C)cc1	104131362	MDLLVDIAXFGVSC-NBVRZTHBSA-N	258.405	5.328	50	40	CKGB	
CCCCCCCc1ccc(C(=O)[C@@H](Cl)CC)cc1	575357573	RHTQPNACUKKEBG-INIZCTEOSA-N	280.839	5.400	50	40	CKGB	
CCCCCCCCCCCC[C@H](Cl)CCl	100075931	CGXFALGVCXKYEY-AWEZNQCLSA-N	267.284	6.144	50	40	CKGB	
N#C/C(=C\c1ccc(-c2ccccc2)cc1)c1ccccc1	1706653	OIFIBIHDOBPTDR-RCCKNPSSSA-N	281.358	5.418	50	40	CKGB	
Cc1cc(C)c(C)c(S[C@@H]2CCCC[C@H]2Cl)c1C	2262194	JAHOCKDKKIXGDE-HUUCEWRRSA-N	282.880	5.562	50	40	CKGB	
ClCc1ccccc1C(c1ccccc1)c1ccccc1	104256329	QENKEWXAEDGPCX-UHFFFAOYSA-N	292.809	5.606	50	40	CKGB	
CC[C@H](C)Oc1ccc(/C=C(/C#N)c2ccccc2F)cc1	33632259	YFCWPOQXIGEXPI-QXPQOBGOSA-N	295.357	5.067	50	40	CKGB	
O=C(c1ccc(Cl)cc1Cl)[C@@H](Cl)c1ccccc1	126967985	LJFBWCHNBWUMAD-ZDUSSCGKSA-N	299.584	5.156	50	40	CKGB	
CCCCCCCc1ccc(CBr)cc1	137259587	BRMJOPLJIWHKBJ-UHFFFAOYSA-N	269.226	5.094	50	40	CKGB	
CC(C)[Si](Oc1ccccc1Cl)(C(C)C)C(C)C	196307215	YCDSJDQZCICXTC-UHFFFAOYSA-N	284.903	5.894	50	40	CKGB	
Cc1cc(C)c(C)c(S[C@@H]2CCC[C@@H]2Cl)c1C	496274	KYPAMKSYCRLZFT-UONOGXRCSA-N	268.853	5.172	50	40	CKGB	
N#C/C(=C/c1ccc(Cl)c(Cl)c1)c1cccc(F)c1	409391179	HUOSTNHNZLRLHV-SDQBBNPISA-N	292.140	5.197	50	40	CKGB	
CCCCCCCCCCCCCCCCOCCl	100310208	RWIYROMNOYXYNS-UHFFFAOYSA-N	290.919	6.681	50	40	CKGB	
CCCCCCCCCCCCOCCOCCCl	100076242	ICNCLQGQIRLFQT-UHFFFAOYSA-N	292.891	5.179	50	40	CKGB	
CCCc1ccc(-c2ccc(C(=O)[C@H](C)Cl)cc2)cc1	575359070	QQQJZUVPWUVUKH-ZDUSSCGKSA-N	286.802	5.116	50	40	CKGB	
ClCC/C(=C(/Cl)c1ccccc1)c1ccccc1	1673870	QCGKFPKZJMWOAV-NXVVXOECSA-N	277.194	5.423	50	40	CKGB	
Fc1cc(F)cc(SSc2cc(F)cc(F)c2)c1	80779242	LDGWQFHRHSDPHT-UHFFFAOYSA-N	290.306	5.042	50	40	CKGB	
CCCCC/C=C/C/C=C\CCCCCCCC(=O)Cl	16982445	FBWMYSQUTZRHAT-KQHSAVHASA-N	298.898	6.565	50	40	CKGB	
CCCCCCCCCCCC[C@@H](Cl)CCl	2539161	CGXFALGVCXKYEY-CQSZACIVSA-N	267.284	6.144	50	40	CKGB	
CC(C)(C)[C@@H]1CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082397	STJSTENQGVJREF-CQSZACIVSA-N	276.807	5.139	50	40	CKGB	
CCc1ccc(/C(C#N)=C/c2cccc3ccccc23)cc1	1041661	BMRNIAQQOZYCOO-XSFVSMFZSA-N	283.374	5.466	50	40	CKGB	
CCCCCCCC/C=C/CCCCCCCC(=O)NN	104390999	GEYKZYNEWQWLTF-MDZDMXLPSA-N	296.499	5.014	50	40	CKGB	
Fc1ccc(SSc2ccc(F)cc2F)c(F)c1	114130284	JFKQABPXQJXKSN-UHFFFAOYSA-N	290.306	5.042	50	40	CKGB	
ClCc1ccc(C2CCCCC2)c2ccccc12	65739311	YCBGZXAJACCOAD-UHFFFAOYSA-N	258.792	5.626	50	40	CKGB	in-vitro
CC(C)(C)[C@H]1CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082395	STJSTENQGVJREF-AWEZNQCLSA-N	276.807	5.139	50	40	CKGB	
CCCCCC[C@H](Cl)CC(Cl)(Cl)Cl	2539154	FOHFUTULBZGYCC-QMMMGPOBSA-N	266.039	5.325	50	40	CKGB	
CCCCCCCCCCCC[N+](C)(C)CCCl	100923850	BPCFLDFYCWXSGQ-UHFFFAOYSA-N	276.916	5.223	50	40	CKGB	
Cc1cc(C)c(Cl)c(C(Cl)Cl)c1Cl	100502034	NGPSEQIOYAIBNV-UHFFFAOYSA-N	257.975	5.086	50	40	CKGB	
Cc1cccc(C)c1SSc1c(C)cccc1C	1716338	LKOHGPFWLCKZQQ-UHFFFAOYSA-N	274.454	5.720	50	40	CKGB	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)c1cccc(F)c1	409393854	SROCVUQCTVWYFA-MOSHPQCFSA-N	299.348	5.557	50	40	CKGB	
CC(C)(C)CC(C)(C)SSC(C)(C)CC(C)(C)C	2563365	ZIMCZOLRXKPXLN-UHFFFAOYSA-N	290.582	6.797	50	40	CKGB	in-vitro
CC(C)Oc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1	76540505	ITBNQSPWGFBGHB-LFIBNONCSA-N	297.785	5.191	50	40	CKGB	
CC[Si](CC)(CC)Oc1c(Cl)cccc1Cl	196173475	OQXVRQJCRBLDCM-UHFFFAOYSA-N	277.267	5.377	50	40	CKGB	
O=C(CCCCCl)c1cc2ccccc2c2ccccc12	575358808	DSYWGBFMWJLKTP-UHFFFAOYSA-N	296.797	5.585	50	40	CKGB	
ClC[C@@H](Cl)CCCCCC[C@@H](Cl)CCl	100130656	VXBHNYIEBLRXAW-AOOOYVTPSA-N	280.066	5.019	50	40	CKGB	
C[C@H](SS[C@H](C)c1ccccc1)c1ccccc1	17378139	OJQUHFNDPJAUSR-OKILXGFUSA-N	274.454	5.890	50	40	CKGB	
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](Cl)CC[C@]3(C)[C@H]1CC2	118914082	GBGACQPAYVDHJA-LOVVWNRFSA-N	294.910	6.027	50	40	CKGB	
Cc1ccc(/C(C#N)=C/c2ccc(Cl)cc2Cl)cc1	560342	UKSZSAOGSPKXFL-RIYZIHGNSA-N	288.177	5.366	50	40	CKGB	
CCCCCCCCCCCCCCOC(=O)CCl	100076261	INPWKHSGGJNIIM-UHFFFAOYSA-N	290.875	5.470	50	40	CKGB	
CCCCCC/C=C/CCCCCCCC(=O)Cl	100291472	VZQFJZYVQNXVRY-BQYQJAHWSA-N	272.860	6.009	50	40	CKGB	
O=C(c1ccc2ccccc2c1)[C@@H](Cl)c1ccccc1	211933937	CEYBNOZKJYUEFE-KRWDZBQOSA-N	280.754	5.003	50	40	CKGB	
Cc1cc(C(=O)[C@H](Cl)c2ccccc2)cc(C)c1Cl	575357847	WDDROVVZRPYSJV-OAHLLOKOSA-N	293.193	5.120	50	40	CKGB	
CCCCCCCCCC[C@@H](CCl)OCCCl	100924693	DQQWEFNPRMZVDN-AWEZNQCLSA-N	283.283	5.380	50	40	CKGB	
CC1=C(/C=C\C(C)=C\C=C/C(C)=C\C=O)C(C)(C)CCC1	13509078	NCYCYZXNIZJOKI-JRFASXFTSA-N	284.443	5.717	50	40	CKGB	in-vitro
C[Si](C)(C)OC1=C[C@@H](c2ccccc2)c2ccccc21	195753100	AIYGDTSHGCMUOO-KRWDZBQOSA-N	280.443	5.025	50	40	CKGB	
CCCCCC[C@@H](Cl)CC(Cl)(Cl)Cl	66383317	FOHFUTULBZGYCC-MRVPVSSYSA-N	266.039	5.325	50	40	CKGB	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1	4096952	QHNVWXUULMZJKD-OVSJKPMPSA-N	282.427	5.493	50	40	CKGB	endogenous,in-man
O=[P@@](Cl)(Cc1ccc(Cl)cc1)C1CCCCC1	110167433	VOGMCRIWCAUIGJ-KRWDZBQOSA-N	291.158	5.690	50	40	CKGB	
COc1ccc2ccccc2c1/C=C(\C#N)c1ccc(C)cc1	6473476	MLMVBXLLCIWXRB-QGOAFFKASA-N	299.373	5.221	50	40	CKGB	
CC(C)(C)c1ccc(/C=C(/C#N)c2ccccc2F)cc1	6563446	VUGKKBJPFLLJHU-QINSGFPZSA-N	279.358	5.187	50	40	CKGB	
CCCCCCCC/C=C/CCCCCCCCCl	59705340	IFABLCIRROMTAN-MDZDMXLPSA-N	286.931	7.263	50	40	CKGB	
CC[C@@H](Cl)C(=O)c1sc2ccc(Cl)cc2c1C	575362413	YWGJMRSELHJWHW-SNVBAGLBSA-N	287.211	5.063	50	40	CKGB	
CCCCCCCCCCCCNCCCCl	100933443	GEZQHYCMJIJTND-UHFFFAOYSA-N	261.881	5.126	50	40	CKGB	
Cc1ccc2ccccc2c1C(=O)[C@@H](Cl)c1ccccc1	575358565	RXEHBPOIBFNBRM-SFHVURJKSA-N	294.781	5.311	50	40	CKGB	
CCCC[C@H](CC)CSSC[C@H](CC)CCCC	17322761	WVMGFFQOSGJMRW-IYBDPMFKSA-N	290.582	6.801	50	40	CKGB	
N#CC(=C1CCCCC1)c1nc(-c2ccccc2)cs1	181866	OQJGSJBNIKAUPK-UHFFFAOYSA-N	280.396	5.051	50	40	CKGB	
O=C(Cl)c1ccc(Cl)cc1SCc1ccccc1	22051593	UCLDCZQCSWJORK-UHFFFAOYSA-N	297.206	5.011	50	40	CKGB	in-vitro
Cc1[nH]c2ccccc2c1/C=C(/C#N)c1ccc(Cl)cc1	195750695	ZOFYCRRORVRWOD-UVTDQMKNSA-N	292.769	5.194	50	40	CKGB	
CC(C)[Si](Oc1cc(N)ccc1Cl)(C(C)C)C(C)C	198128263	WHUIGOCVGQWIMZ-UHFFFAOYSA-N	299.918	5.477	50	40	CKGB	in-vitro
CC(C)[Si](OCCc1ccccc1F)(C(C)C)C(C)C	196117867	JJQWVBBNECUPPY-UHFFFAOYSA-N	296.502	5.560	50	40	CKGB	
Cc1ccc(/C=C(/C#N)c2cccc3ccccc23)cc1	6475721	XRJCEWLPVWMNHK-AQTBWJFISA-N	269.347	5.212	50	40	CKGB	
ClCCN1c2ccccc2Oc2ccc3ccccc3c21	1684074	HCNVDRUXOVAYJB-UHFFFAOYSA-N	295.769	5.322	50	40	CKGB	
Clc1cnc2c(C(Cl)Cl)c(Cl)ccc2c1	72399690	LWFCXBKKDAIZJE-UHFFFAOYSA-N	280.969	5.018	50	40	CKGB	in-vitro
CCCCCCc1ccc(C(=O)C(C)(C)CCl)cc1	575357595	RTTIKPOXKPBPAO-UHFFFAOYSA-N	280.839	5.257	50	40	CKGB	
N#C/C(=C/c1ccccc1F)c1ccc2ccccc2c1	408548982	OSZWXNCLHWRNSQ-PDGQHHTCSA-N	273.310	5.043	50	40	CKGB	
CCCCCCCCCCCCCCCCN=C=S	95698072	KLULJVSOVKADRQ-UHFFFAOYSA-N	283.525	6.571	50	40	CKGB	
CC/C=C/C/C=C/C/C=C\CCCCCCCC(=O)Cl	5761828	MRKXCQPDRPTZCG-KYNNUBNZSA-N	296.882	6.341	50	40	CKGB	
FCCCCCCCCCCCCBr	2040761	ODTDDHSZGZDGLM-UHFFFAOYSA-N	267.226	5.252	50	40	CKGB	
Cc1cc(C)c(C)c(C(=O)[C@H](Cl)c2ccccc2)c1C	575359080	RKLRIRCQSCVCRR-QGZVFWFLSA-N	286.802	5.083	50	40	CKGB	
FS(F)(F)(F)(F)/C=C(\Cl)c1ccccc1	97949934	VSQWGFNJPFQWHZ-VURMDHGXSA-N	264.646	5.522	50	40	CKGB	
Cc1ccsc1/C=C(/C#N)c1cccc(C(F)(F)F)c1	409002026	SAOFVABIMFZQFW-WQLSENKSSA-N	293.313	5.140	50	40	CKGB	
FS(F)(F)(F)(F)c1ccccc1CBr	104897131	JBFJLHQHCHLSGV-UHFFFAOYSA-N	297.086	5.239	50	40	CKGB	
Cc1cc(C)c(C)c(C(=O)[C@@H](Cl)c2ccccc2)c1C	575359079	RKLRIRCQSCVCRR-KRWDZBQOSA-N	286.802	5.083	50	40	CKGB	
N#C/C(=C/c1ccccc1Cl)c1cccc2ccccc12	409303589	NNJHOSLUAHLCHC-VBKFSLOCSA-N	289.765	5.557	50	40	CKGB	
Fc1c(C(F)(F)F)cc(Cl)c(C(Cl)Cl)c1F	2509671	KIBLRIPGOQGAJN-UHFFFAOYSA-N	299.453	5.113	50	40	CKGB	
CCCCCCCCCCCCCC[C@@H](Cl)CCl	100075938	AFDDMNUZXAXTRR-MRXNPFEDSA-N	295.338	6.924	50	40	CKGB	
N#C/C(=C\c1cccc2ccccc12)c1cccc(Cl)c1	108869157	OLAAOVHPFJKSBP-GZTJUZNOSA-N	289.765	5.557	50	40	CKGB	
CCCCCc1ccc(-c2ccc(/C=C/C#N)cc2)cc1	3014590	DSXMNQZDDRXPTC-FNORWQNLSA-N	275.395	5.623	50	40	CKGB	
C[C@@]12CC3CC(P(=O)(Cl)Cl)(C1)C[C@](C)(C3)C2	102130216	LFRKOYYWJBTMLI-WSVSKBAQSA-N	281.163	5.406	50	40	CKGB	
CC(C)c1ccc([C@H](Br)C2CCC2)cc1	71102363	FOGLYJXQQATCFD-CQSZACIVSA-N	267.210	5.046	50	40	CKGB	
Cc1c(C)c(C)c([C@@H](Cl)c2ccccc2)c(C)c1C	3161648	BWWSWNDNEGFULM-SFHVURJKSA-N	272.819	5.557	50	40	CKGB	
CCc1cc(C(=O)[C@@H](Cl)c2ccccc2)ccc1Cl	575358904	IVXDWXSUWJRBBI-HNNXBMFYSA-N	293.193	5.065	50	40	CKGB	
C/C(=N/[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	195787765	XFPQBAQQJIQJLY-QINSGFPZSA-N	287.596	5.432	50	40	CKGB	
Cc1ccc(/C=C(\C#N)c2ccc(Cl)cc2Cl)cc1	408580399	PGKMBXMBAHPLMR-MDWZMJQESA-N	288.177	5.366	50	40	CKGB	
C=C(O[Si](C)(C)C)c1c(C)c(C)c(C)c(C)c1C	195752953	JZNICLAMFGLWNS-UHFFFAOYSA-N	262.469	5.051	50	40	CKGB	
ClP(Cl)[C@H]1CCCC[C@H]1P(Cl)Cl	141473616	IHJUBRKHJCRBAO-OLQVQODUSA-N	285.906	5.877	50	40	CKGB	
CC(C)(C)c1cccc(C(=O)[C@H](Cl)c2ccccc2)c1	575357553	KUGUWYUDZSWOBG-MRXNPFEDSA-N	286.802	5.147	50	40	CKGB	
Cc1ccc(S/C(C#N)=C\c2ccc(Cl)cc2)cc1C	34718457	YQNGNRLNAQRJOW-YVLHZVERSA-N	299.826	5.614	50	40	CKGB	
S=C=Nc1ccc2ccc3cccc4ccc1c2c34	2565801	LHEHDIOVQOOWSX-UHFFFAOYSA-N	259.333	5.318	50	40	CKGB	
CC[C@@H](C)N(CCCl)C1c2ccccc2-c2ccccc21	1671509	ISZWVVYMWGKDPL-CQSZACIVSA-N	299.845	5.096	50	40	CKGB	
CCCCCCCC[C@H](Cl)CC(Cl)(Cl)Cl	2539144	ODAZSCPXVDQPGL-JTQLQIEISA-N	294.093	6.105	50	40	CKGB	
CCOc1ccc(/C=C(/C#N)c2cccc3ccccc23)cc1	6355111	HCLJATNOOBPCBS-JXAWBTAJSA-N	299.373	5.303	50	40	CKGB	
c1ccc2c(SSc3c[nH]c4ccccc34)c[nH]c2c1	2540770	NNBHHSOOWJVMMD-UHFFFAOYSA-N	296.420	5.449	50	40	CKGB	in-vitro
ClCc1ccc(Oc2cccc(Cl)c2Cl)cc1	20435918	LGEMYGHPBRACIV-UHFFFAOYSA-N	287.573	5.525	50	40	CKGB	in-vitro
CC(C)[Si](OCCc1ccc(F)cc1)(C(C)C)C(C)C	195923643	INARWYLNTQKHDV-UHFFFAOYSA-N	296.502	5.560	50	40	CKGB	
N#C/C(=C/c1ccc(Cl)cc1Cl)c1cccc(F)c1	409390671	GMGWNAKNUOLKOV-SDQBBNPISA-N	292.140	5.197	50	40	CKGB	
CC(C)[Si](Oc1ccc(Cl)cc1)(C(C)C)C(C)C	196307241	TUDMKJZUPPBQCK-UHFFFAOYSA-N	284.903	5.894	50	40	CKGB	
CCCCCCCCCc1ccc(C(=O)Cl)cc1	2530968	OGIZCELCHIWJEP-UHFFFAOYSA-N	266.812	5.359	50	40	CKGB	biogenic
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@](C)(O)C#N	97949796	DRBQMRYLEYMXTH-OTWHNJEPSA-N	295.511	5.700	50	40	CKGB	
Cc1ccsc1/C=C/C1=CC(=C(C#N)C#N)CC(C)(C)C1	6051794	VVLZRMVPPOMSBN-SNAWJCMRSA-N	294.423	5.160	50	40	CKGB	
ClCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1	896320	CHBOSHOWERDCMH-UHFFFAOYSA-N	285.601	5.364	50	40	CKGB	in-vitro
ClC[C@H](Cl)CCCCCC[C@@H](Cl)CCl	100130659	VXBHNYIEBLRXAW-NXEZZACHSA-N	280.066	5.019	50	40	CKGB	
CCc1cc(Oc2ccc(F)cc2CCl)ccc1Cl	37235883	FVCYKDMSKIIOKV-UHFFFAOYSA-N	299.172	5.573	50	40	CKGB	
Cc1cc(C)c(C)c(S[C@H]2CCCC[C@@H]2Cl)c1C	2262195	JAHOCKDKKIXGDE-GJZGRUSLSA-N	282.880	5.562	50	40	CKGB	
Cc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1	6204137	YCSSPYVTQOFUHZ-NDENLUEZSA-N	269.347	5.212	50	40	CKGB	
ClCCN1c2ccccc2Oc2cc3ccccc3cc21	1690556	QHMNENOHORTSTF-UHFFFAOYSA-N	295.769	5.322	50	40	CKGB	
CCCCCCCCCCCCP(=O)(Cl)Cl	106108808	IGLCXPLHWRWSMO-UHFFFAOYSA-N	287.211	6.578	50	40	CKGB	
Cc1ccc2ccccc2c1C(=O)[C@H](Cl)c1ccccc1	575358559	RXEHBPOIBFNBRM-GOSISDBHSA-N	294.781	5.311	50	40	CKGB	
O=C(CCCCCl)c1ccc(-c2ccccc2)c(F)c1	575357570	MBLPUSIEIFEYQT-UHFFFAOYSA-N	290.765	5.085	50	40	CKGB	
O=C(c1cccc2ccccc12)[C@@H](Cl)c1ccccc1	211925531	DBEGUNXFNSBQRK-KRWDZBQOSA-N	280.754	5.003	50	40	CKGB	
Clc1ccc(SSC(Cl)(Cl)Cl)cc1	1687758	FWSHLMWNJCHLIF-UHFFFAOYSA-N	294.055	5.408	50	40	CKGB	
CC(C)c1ccc(/C=C(/C#N)c2cccc3ccccc23)cc1	5064639	DLUDXTRISSGBIA-ZHZULCJRSA-N	297.401	6.027	50	40	CKGB	
CC(C)(C)c1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	211910590	CBZAXDLTEHJDDM-INIZCTEOSA-N	286.802	5.147	50	40	CKGB	
O=C(c1cccc(Cl)c1Cl)[C@@H](Cl)c1ccccc1	127003022	QEYNLUCGJHJIMM-LBPRGKRZSA-N	299.584	5.156	50	40	CKGB	
CC(/C=C/C=C(C)/C=C/[C@H]1[C@@H](C)CCCC1(C)C)=C\C=O	29338911	UREHIXRTGAZOND-SKOUGBDBSA-N	286.459	5.653	50	40	CKGB	
ClCc1ccc(-c2nc3ccccc3s2)cc1Cl	41127367	CSDGHRJNKCUUJX-UHFFFAOYSA-N	294.206	5.356	50	40	CKGB	
c1ccc(SSc2ccc3ccccc3c2)cc1	1626955	AKYXDWIFSBADDX-UHFFFAOYSA-N	268.406	5.639	50	40	CKGB	
CCCCC/C=C/C/C=C/CCCCCCCC(=O)Cl	4284441	FBWMYSQUTZRHAT-AVQMFFATSA-N	298.898	6.565	50	40	CKGB	
CCCCCCCc1ccc(C(=O)CCCCCl)cc1	575357512	PAQADPTXRXVIAP-UHFFFAOYSA-N	294.866	5.791	50	40	CKGB	
Cc1cc(/C=C(/C#N)c2ccccc2)c(C)n1-c1ccccc1	13601389	JCWIBGUVPAZGAR-ZHZULCJRSA-N	298.389	5.158	50	40	CKGB	
C/C=C(\C)CC/C=C/CO[Si](C)(C)C(C)(C)C	195484013	PCZNVUJKDMKJJL-NKLYCRJGSA-N	254.490	5.311	50	40	CKGB	
C1=C(c2ccccc2)OS2=C1C=C(c1ccccc1)S2	17173158	QLTNHMVWTSMVGG-UHFFFAOYSA-N	296.416	5.117	50	40	CKGB	
COc1ccc(C[P@](=O)(Cl)C2CCCCC2)cc1	110167459	PHBBXXQDRLVOHM-GOSISDBHSA-N	286.739	5.045	50	40	CKGB	
C[C@@H](C/C=C(/C=O)[C@@H](C)CC(C)(C)C)CC(C)(C)C	4404589	IRMCJLZXIRYKIB-BMWRIWPGSA-N	266.469	5.646	50	40	CKGB	
C[C@H](SS[C@@H](C)c1ccccc1)c1ccccc1	1609932	OJQUHFNDPJAUSR-KBPBESRZSA-N	274.454	5.890	50	40	CKGB	
Fc1ccc(SSc2ccc(F)c(F)c2)cc1F	39194740	KLAQFQGAEHUKGF-UHFFFAOYSA-N	290.306	5.042	50	40	CKGB	
CCCCCCCCCCCC(=O)N/N=C\CC(C)C	97965549	IXTJBJABFJLFMY-SDXDJHTJSA-N	282.472	5.055	50	40	CKGB	
CCCCC/C=C/C/C=C\C/C=C/CCCCC(=O)Cl	255004070	MAAVGFJWXMUHAT-FATBIOMTSA-N	296.882	6.341	50	40	CKGB	
CC1(C)C=C([C@@H](Cl)c2ccccc2)C(=O)c2ccccc21	5459947	MEUGGVYERMFJGJ-KRWDZBQOSA-N	296.797	5.067	50	40	CKGB	
Cl[C@@H](c1ccccc1)c1cccc2ccccc12	1720958	NJJDXYXIDPRRDB-KRWDZBQOSA-N	252.744	5.168	50	40	CKGB	
CCCCCc1ccc(-c2nc(CCl)cs2)cc1	2559112	CLYMMYUMRHKSNK-UHFFFAOYSA-N	279.836	5.282	50	40	CKGB	
Cl[C@H]1CCCC[C@@H]1C(C1CCCCC1)C1CCCCC1	1578684	IQGDKQNNLVIAME-ROUUACIJSA-N	296.926	6.561	50	40	CKGB	
C=C[C@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1	169806713	ZJYNFYDJRZEBLX-AWEZNQCLSA-N	254.490	5.143	50	40	CKGB	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=O	36432313	AVHRJMXIKKJVHG-QIRCYJPOSA-N	288.475	6.331	50	40	CKGB	
CC[C@H](C)c1ccc(-c2cnc([C@H](C)Cl)o2)cc1	72207526	OKETYTPYHABHCY-QWRGUYRKSA-N	263.768	5.155	50	40	CKGB	
CCCCCCCC/C=C\CCCCCCCC(=O)NN	96940226	GEYKZYNEWQWLTF-KTKRTIGZSA-N	296.499	5.014	50	40	CKGB	
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@](C)(O)C#N	102674761	DRBQMRYLEYMXTH-GUDVDZBRSA-N	295.511	5.700	50	40	CKGB	
O=CC1=C(c2ccc(Cl)cc2)CC[C@@H](C2CCCC2)C1	675082254	OQWSZNRKNCPESF-OAHLLOKOSA-N	288.818	5.283	50	40	CKGB	
CC(C)(C)c1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	211910510	CBZAXDLTEHJDDM-MRXNPFEDSA-N	286.802	5.147	50	40	CKGB	
CC1=C(CC/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1	34235395	BDMPVVYWKWCNKK-SHGBQBHBSA-N	286.459	5.941	50	40	CKGB	
CC(C)(C)c1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409390065	DMUDLRAVQHCMHK-WJDWOHSUSA-N	279.358	5.187	50	40	CKGB	
N#C/C(=C/c1ccc(-c2ccccc2)o1)c1ccccc1F	107826336	XFHCJAOOIWKZHB-QINSGFPZSA-N	289.309	5.150	50	40	CKGB	
N#C/C(=C/C=C/c1ccccc1)c1cccc2ccccc12	409310446	AFYPMUIDEJICCZ-JXLMVQBASA-N	281.358	5.460	50	40	CKGB	
CC(C)c1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1	53915	OSLPTUGJXMVFSS-GZTJUZNOSA-N	281.786	5.528	50	40	CKGB	
CCC[Si](CCC)(CCC)Oc1ccccc1OC	224523955	UQCILVLESVPOOH-UHFFFAOYSA-N	280.484	5.250	50	40	CKGB	
O=C(c1ccc(Cl)c(Cl)c1)[C@H](Cl)c1ccccc1	127057535	BEYUXGYBHUUEOU-CYBMUJFWSA-N	299.584	5.156	50	40	CKGB	
C[C@@]12CC[C@@H](Cl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	627260051	GBGACQPAYVDHJA-WMJYKOSISA-N	294.910	6.027	50	40	CKGB	
O=C(CCCCCl)c1ccc(Oc2ccccc2)cc1	90500767	VIFDSLWKDOVLSN-UHFFFAOYSA-N	288.774	5.071	50	40	CKGB	
N#C/C(=C/c1c[nH]c2ccccc12)c1cccc2ccccc12	6496592	ZEQDBYUKUFHGTH-VBKFSLOCSA-N	294.357	5.385	50	40	CKGB	
C=CCCCCCCCCCCCCCBr	90627770	PDYITWWNSZGTNJ-UHFFFAOYSA-N	289.301	6.249	50	40	CKGB	
CCCCCCCCc1ccc(C(=O)CCCl)cc1	100046752	RRIVKRLKROHVNQ-UHFFFAOYSA-N	280.839	5.401	50	40	CKGB	
N#C/C(=C/c1cccc(F)c1)c1ccc2ccccc2c1	106115602	RFTDOJRRYDRZQU-ZDLGFXPLSA-N	273.310	5.043	50	40	CKGB	
Cc1ccc(-c2csc(C(C#N)=C3CCCCC3)n2)cc1	181873	BRMXZNWJDAANME-UHFFFAOYSA-N	294.423	5.360	50	40	CKGB	
CCOC(=N)CCCSSc1ccc(N=[N+]=[N-])cc1	16941426	GHIVJGZTUIIUIJ-UHFFFAOYSA-N	296.421	5.163	50	40	CKGB	
CCC[C@H](C)c1cc(C(C)C)cc(CCl)c1C	71782712	VCIQJTIYJQNUCZ-LBPRGKRZSA-N	252.829	5.761	50	40	CKGB	
CCCCCCCCCCCCOC(=S)CCl	104342547	MRVQXLJULQFQQA-UHFFFAOYSA-N	278.889	5.490	50	40	CKGB	
CC1=C(/C=C/C(C)=C\C=C/C(C)=C\C=O)C(C)(C)CCC1	8614408	NCYCYZXNIZJOKI-BZBPLYBGSA-N	284.443	5.717	50	40	CKGB	in-vitro
CCCCCCCc1ccc(C(=O)[C@@H](C)Cl)cc1	575357577	RIEBZEHOSGZVJI-CYBMUJFWSA-N	266.812	5.010	50	40	CKGB	
CC(C)C1=CC[C@@H]2C(=C1)CC[C@@H]1[C@](C)(N=C=O)CCC[C@]21C	4721807	FMIZDUFZXVZRQO-IYWMVGAKSA-N	299.458	5.210	50	40	CKGB	
ClP(Cl)[C@H]1CCCC[C@@H]1P(Cl)Cl	141472999	IHJUBRKHJCRBAO-WDSKDSINSA-N	285.906	5.877	50	40	CKGB	
CCCCCCc1ccc(C(=O)[C@H](Cl)CC)cc1	71423597	SYZXXGPADPAAAV-OAHLLOKOSA-N	266.812	5.010	50	40	CKGB	
CC[C@H]1CC[C@H](c2ccc(CBr)cc2)CC1	352067570	BYKDCOIEMLYUKU-MQMHXKEQSA-N	281.237	5.265	50	40	CKGB	
Cc1cccc(OP(=O)(Cl)Oc2cccc(C)c2)c1	100258269	QSHGXOAKDDJDGG-UHFFFAOYSA-N	296.690	5.108	50	40	CKGB	
N#C/C(=C/c1c(Cl)cccc1Cl)c1ccccc1	17198603	KJQCNVVCCLWWOT-XFXZXTDPSA-N	274.150	5.058	50	40	CKGB	
CCCOc1cccc(/C=C(\C#N)c2ccc(Cl)cc2)c1	76540654	UCBJWWMMRVJXBM-LFIBNONCSA-N	297.785	5.193	50	40	CKGB	
Cc1cc(C)c(C)c(S[C@@H]2CCCC[C@@H]2Cl)c1C	2262196	JAHOCKDKKIXGDE-LSDHHAIUSA-N	282.880	5.562	50	40	CKGB	
CCCCCCCCCCCCCCSCCCl	103836392	AUJKOKZRPZLHFI-UHFFFAOYSA-N	292.960	6.660	50	40	CKGB	
N#C/C(=C/c1ccccc1)c1ccc(Cl)c(Cl)c1	408585699	HJDWRKPEGFBANO-JYRVWZFOSA-N	274.150	5.058	50	40	CKGB	
N#C/C(=C/c1cccc(F)c1)c1cccc2ccccc12	6496620	PIBMMXYUFVIEFS-WJDWOHSUSA-N	273.310	5.043	50	40	CKGB	
Clc1cnc2c(C(Cl)Cl)cc(Cl)cc2c1	72399689	WODZEOBSBQWQBM-UHFFFAOYSA-N	280.969	5.018	50	40	CKGB	in-vitro
N#CCc1cc(Cl)cc(S(F)(F)(F)(F)F)c1	97950024	WTFFVDFJXLCKCQ-UHFFFAOYSA-N	277.645	5.063	50	40	CKGB	
CC(C)c1ccc(/C=C(\C#N)c2c[nH]c3ccccc23)cc1	34022671	GKSGKMXAMDUOBE-GZTJUZNOSA-N	286.378	5.355	50	40	CKGB	
CCCCCCCCCCCC(=O)N/N=C(\C)CCCC	102182414	TWHSKKSQCAIYRG-HTXNQAPBSA-N	296.499	5.590	50	40	CKGB	
ClP(Cl)CCCCP(Cl)Cl	103644500	AAYRHJHQPDHSJS-UHFFFAOYSA-N	259.868	5.346	50	40	CKGB	
CCOc1ccccc1/C=C(/C#N)c1cccc2ccccc12	6355748	NHSVXKRDAXWXPY-JXAWBTAJSA-N	299.373	5.303	50	40	CKGB	
CCCCC/C=C/C/C=C\C/C=C\CCCCC(=O)Cl	90427601	MAAVGFJWXMUHAT-SAAUORLLSA-N	296.882	6.341	50	40	CKGB	
COc1ccc(C[P@@](=O)(Cl)C2CCCCC2)cc1	110167463	PHBBXXQDRLVOHM-SFHVURJKSA-N	286.739	5.045	50	40	CKGB	
Cc1ccc(SSC(Cl)(Cl)Cl)cc1	6300564	HENCHVYDORSAKW-UHFFFAOYSA-N	273.637	5.063	50	40	CKGB	
O=C(CCCCCl)c1c2ccccc2cc2ccccc12	575356857	GOVAQPJLCFXTFG-UHFFFAOYSA-N	296.797	5.585	50	40	CKGB	
C=C[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCC1	169806711	ZJYNFYDJRZEBLX-CQSZACIVSA-N	254.490	5.143	50	40	CKGB	
Fc1ccc(/C(=C\c2ccccc2Cl)CCl)cc1	104853895	JSTUCVNHFRSOGR-LCYFTJDESA-N	281.157	5.259	50	40	CKGB	
Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCl	38879790	HUIMYAUDTWKZAK-UHFFFAOYSA-N	283.758	5.056	50	40	CKGB	
CCCOc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1	76539517	DUOTZWWYPOIMNY-FOWTUZBSSA-N	297.785	5.193	50	40	CKGB	
Fc1ccc(C(CCCCl)c2ccc(F)cc2)cc1	2168820	UXXLTPGCINZEFM-UHFFFAOYSA-N	280.745	5.116	50	40	CKGB	in-vitro
O=C(c1ccc(F)c2ccccc12)[C@H](Cl)c1ccccc1	236217869	SLIJYEJXEKIIMR-QGZVFWFLSA-N	298.744	5.142	50	40	CKGB	
CC(/C=C/C=C(C)/C=C/[C@H]1[C@H](C)CCCC1(C)C)=C\C=O	29338899	UREHIXRTGAZOND-IOCPQPEUSA-N	286.459	5.653	50	40	CKGB	
N#C/C(=C/c1ccc(Cl)cc1)c1cccc2ccccc12	5064640	JBDMGKHGEGERSC-VBKFSLOCSA-N	289.765	5.557	50	40	CKGB	
CCCCP(Cl)(Cl)(CCCC)CCCC	104064330	MVQXTXCLOPUANY-UHFFFAOYSA-N	273.228	6.248	50	40	CKGB	
CC(C)(CCl)C(=O)c1cc2ccccc2c2ccccc12	575358776	CKEAOZVKQLGKPY-UHFFFAOYSA-N	296.797	5.441	50	40	CKGB	
FS(F)(F)(F)(F)c1cccc(-c2ccccc2)c1	103623655	OIWJVMBIWUTEEU-UHFFFAOYSA-N	280.261	6.011	50	40	CKGB	
Cc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)s1	33660221	PNIKMNNCBOUOAG-BOPFTXTBSA-N	275.376	5.274	50	40	CKGB	
C=C(C)C(=O)O[Si](CCCC)(CCCC)CCCC	195844040	WEAZWKYSTGLBSQ-UHFFFAOYSA-N	284.516	5.452	50	40	CKGB	
C[C@@H](C/C=C(\C=O)[C@@H](C)CC(C)(C)C)CC(C)(C)C	5641353	IRMCJLZXIRYKIB-SEYCNFAISA-N	266.469	5.646	50	40	CKGB	
CC(C)C1=CC[C@H]2C(=C1)CC[C@@H]1[C@](C)(N=C=O)CCC[C@@]12C	4721808	FMIZDUFZXVZRQO-VNTMZGSJSA-N	299.458	5.210	50	40	CKGB	
CC[C@H](C)c1ccc(-c2cnc([C@@H](C)Cl)o2)cc1	72207524	OKETYTPYHABHCY-WDEREUQCSA-N	263.768	5.155	50	40	CKGB	
ClC[C@@H](c1ccc(Cl)cc1)c1ccccc1Cl	90496112	NZTOLWBXRJOJED-ZDUSSCGKSA-N	285.601	5.364	50	40	CKGB	
CCCCCCCCc1ccc(C(=O)CCl)cc1	100284025	YXQXOYMQPBWZRH-UHFFFAOYSA-N	266.812	5.011	50	40	CKGB	
Cc1ccsc1/C=C(/C#N)c1ccc(Cl)cc1Cl	561208	NJLBGFUHRINBAK-POHAHGRESA-N	294.206	5.428	50	40	CKGB	
CCCCCSSc1cc(Cl)ccc1Cl	2229648	SRYMWKYOZPGWAT-UHFFFAOYSA-N	281.273	5.924	50	40	CKGB	
Cc1ccc(SSC(=S)Nc2ccccc2)cc1	6487670	WCRCNAPSAWYMSM-UHFFFAOYSA-N	291.466	5.132	50	40	CKGB	
Cl[C@H](c1ccccc1)c1cccc2ccccc12	70941561	NJJDXYXIDPRRDB-QGZVFWFLSA-N	252.744	5.168	50	40	CKGB	
O=C(CCCCCCCl)c1cccc(C(F)(F)F)c1	2392909	HIGSWGLHMZJDGI-UHFFFAOYSA-N	292.728	5.077	50	40	CKGB	
CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#N	102674763	DRBQMRYLEYMXTH-CEXWTWQISA-N	295.511	5.700	50	40	CKGB	
CCCCCCSCCO[C@H](CCl)CCCC	5418290	VHXJIUBDDIUEOF-AWEZNQCLSA-N	280.905	5.114	50	40	CKGB	
CCCC[C@H](CC)CSSC[C@@H](CC)CCCC	4743315	WVMGFFQOSGJMRW-HOTGVXAUSA-N	290.582	6.801	50	40	CKGB	
Cc1ccsc1/C=C(\C#N)c1ccc(Cl)cc1Cl	12363029	NJLBGFUHRINBAK-UXBLZVDNSA-N	294.206	5.428	50	40	CKGB	
N#C/C(=C\c1ccccc1Cl)c1ccc(Cl)cc1	114659	OQWNYEUXPHZVMR-UKTHLTGXSA-N	274.150	5.058	50	40	CKGB	
O=C/C=C/c1c(-c2ccccc2)cc2oc3ccccc3cc1-2	3351279	ZPHNFGLRMQBLDA-UXBLZVDNSA-N	298.341	5.417	50	40	CKGB	
CCOc1ccccc1/C=C(/C#N)c1ccc2ccccc2c1	408552400	SVDZMZCSZFJNRZ-ZHZULCJRSA-N	299.373	5.303	50	40	CKGB	
CC(/C=C/C=C(C)/C=C/[C@@H]1[C@H](C)CCCC1(C)C)=C\C=O	29338880	UREHIXRTGAZOND-WNORBQMXSA-N	286.459	5.653	50	40	CKGB	
CC(C)[Si](OCCc1cccc(F)c1)(C(C)C)C(C)C	196101184	YAIIOJAEZQKWTI-UHFFFAOYSA-N	296.502	5.560	50	40	CKGB	
Cc1ccc(C(=O)[C@@H](Cl)c2ccccc2)c2ccccc12	575358660	LZOVGJMAXWVRNW-SFHVURJKSA-N	294.781	5.311	50	40	CKGB	
Cl[C@H]1C[C@@H]2c3ccccc3[C@H]1c1ccccc1[C@@H]2Cl	104254868	INAFNRQVSBMULW-QZWWFDLISA-N	289.205	5.207	50	40	CKGB	
ClSSc1c2ccccc2cc2ccccc12	100374341	AUWNHCIAXVCDRO-UHFFFAOYSA-N	276.813	5.887	50	40	CKGB	
CC/C=C/C/C=C\C/C=C/CCCCCCCC(=O)Cl	299888521	MRKXCQPDRPTZCG-BXPSWRNBSA-N	296.882	6.341	50	40	CKGB	
CC1(C)C=C([C@H](Cl)c2ccccc2)C(=O)c2ccccc21	1754593	MEUGGVYERMFJGJ-QGZVFWFLSA-N	296.797	5.067	50	40	CKGB	
Cc1ccc(/C=C(/C#N)c2cccc3ccccc23)s1	409323082	MNXJDHKQJQTDPD-PTNGSMBKSA-N	275.376	5.274	50	40	CKGB	
N#C/C(=C/c1ccc(Cl)s1)c1ccc(Cl)cc1	4454377	HKJIHJHIIHUGRM-YFHOEESVSA-N	280.179	5.119	50	40	CKGB	
CCOc1ccc2ccccc2c1/C=C(\C#N)c1ccccc1	76539907	SPXHUBVCRDFEEH-NBVRZTHBSA-N	299.373	5.303	50	40	CKGB	
N#C/C(=C\c1cccc(Cl)c1Cl)c1ccccc1	1625662	CLPXUEQGKUISRF-UKTHLTGXSA-N	274.150	5.058	50	40	CKGB	
Cc1ccccc1/C=C(/C#N)c1cccc2ccccc12	6479269	ILXIFXIXZDWXAJ-AQTBWJFISA-N	269.347	5.212	50	40	CKGB	
FC(F)(F)c1ccc(-c2ccc(CCl)cc2)cc1	49791072	CTNBTUSBSPHZAX-UHFFFAOYSA-N	270.681	5.111	50	40	CKGB	
FS(F)(F)(F)(F)c1ccccc1Br	97949924	VDPHYCXVSOHZEZ-UHFFFAOYSA-N	283.059	5.107	50	40	CKGB	
N#C/C(=C/c1ccc(Cl)s1)c1cccc(Cl)c1	408965164	HDAIWUDETMDPPB-YFHOEESVSA-N	280.179	5.119	50	40	CKGB	
CCCCc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	575357404	CISWFLLDNQGKTP-KRWDZBQOSA-N	286.802	5.192	50	40	CKGB	
CC(C)(C)[P@@](=O)(Cl)C12CC3CC(CC(C3)C1)C2	102332942	IBGDAOQIPPRYBK-ZFFVBEKLSA-N	274.772	5.271	50	40	CKGB	
FS(F)(F)(F)(F)c1ccc2nc(Cl)ccc2c1	110749763	MWOQADDOHYYIHB-UHFFFAOYSA-N	289.656	5.546	50	40	CKGB	
FS(F)(F)(F)(F)/C=C(/Cl)c1ccccc1	109606927	VSQWGFNJPFQWHZ-SOFGYWHQSA-N	264.646	5.522	50	40	CKGB	
O=CC1=C(c2ccc(Cl)cc2)CC[C@H](C2CCCC2)C1	675082252	OQWSZNRKNCPESF-HNNXBMFYSA-N	288.818	5.283	50	40	CKGB	
CCCCCCCCCCC[C@@H](C)Br	1592417	XNCUZDYTCKIDEJ-CYBMUJFWSA-N	263.263	5.691	50	40	CKGB	
Cc1ccccc1/C=C(\C#N)c1ccc(Cl)cc1Cl	408579593	IHYNYIGCNFEYKV-MDWZMJQESA-N	288.177	5.366	50	40	CKGB	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)c1ccccc1F	33793155	CWFDUDYFKFKDAC-RGEXLXHISA-N	299.348	5.557	50	40	CKGB	
CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@](C)(O)C#N	97949797	DRBQMRYLEYMXTH-QYZOEREBSA-N	295.511	5.700	50	40	CKGB	
CC(C)Cc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	575357443	KXJSIIJONLVPJC-KRWDZBQOSA-N	286.802	5.048	50	40	CKGB	
O=P(Cl)(CC1CCCCC1)CC1CCCCC1	1857794047	CDPAKIDNWNKOQO-UHFFFAOYSA-N	276.788	5.664	50	40	CKGB	
N#C/C(=C/c1ccc(Cl)s1)c1ccc2ccccc2c1	408549875	ARBCLANCAINLTM-GDNBJRDFSA-N	295.794	5.619	50	40	CKGB	
ClCc1nc2ccccc2c(-c2ccccc2)c1Cl	38342357	MSHDGLLFGFLMMB-UHFFFAOYSA-N	288.177	5.294	50	40	CKGB	in-vitro
CC(C)(CCl)C(=O)c1c2ccccc2cc2ccccc12	575356978	QGMHZNREGMRNJK-UHFFFAOYSA-N	296.797	5.441	50	40	CKGB	
CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)Cl	98043843	MAAVGFJWXMUHAT-YHTMAJSVSA-N	296.882	6.341	50	40	CKGB	
C[Si](C)(C)OC1=C[C@H](c2ccccc2)c2ccccc21	195753098	AIYGDTSHGCMUOO-QGZVFWFLSA-N	280.443	5.025	50	40	CKGB	
FC(F)(F)c1cc(CCl)ccc1C1CCCC1	66055148	NUFXNFBJDGCADP-UHFFFAOYSA-N	262.702	5.102	50	40	CKGB	
Cc1cc(C)c(C)c(S[C@H]2CCC[C@@H]2Cl)c1C	496273	KYPAMKSYCRLZFT-KBPBESRZSA-N	268.853	5.172	50	40	CKGB	
CC[C@@H](C)Oc1ccc(/C=C(/C#N)c2ccccc2F)cc1	33632257	YFCWPOQXIGEXPI-IZCBMXNHSA-N	295.357	5.067	50	40	CKGB	
BrCCCCCCCCCCc1ccccc1	2572551	DTPVJMBHPQHEHV-UHFFFAOYSA-N	297.280	5.745	50	40	CKGB	
Cc1[nH]c2ccccc2c1/C=C(\C#N)c1cccc(Cl)c1	408598614	GBBLNZWQYMUBSR-GXDHUFHOSA-N	292.769	5.194	50	40	CKGB	
CC1=C(/C=C\C(C)=C\C=C\C(C)=C/C=O)C(C)(C)CCC1	13509080	NCYCYZXNIZJOKI-HYUHPJOFSA-N	284.443	5.717	50	40	CKGB	in-vitro
CC(C)(C)c1ccc(OCCCCl)c(C(C)(C)C)c1	1597136	WOZQMGMQRXJHGN-UHFFFAOYSA-N	282.855	5.289	50	40	CKGB	
CCCCCCCCCCC[C@H](C)Br	2140798	XNCUZDYTCKIDEJ-ZDUSSCGKSA-N	263.263	5.691	50	40	CKGB	
N#C/C(=C\c1ccccc1Cl)c1nc2ccccc2s1	4291980	RHTCWNRZDLOQQI-FMIVXFBMSA-N	296.782	5.014	50	40	CKGB	
C[C@]12CC[C@@H](Cl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	627260043	GBGACQPAYVDHJA-HZFWPQPFSA-N	294.910	6.027	50	40	CKGB	
ClCc1ccc(Sc2ccc(CCl)cc2)cc1	124682	AILCMURGHDVJBC-UHFFFAOYSA-N	283.223	5.315	50	40	CKGB	
N#C/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2s1	12340293	USFXVNGXQXIMII-XFXZXTDPSA-N	296.782	5.014	50	40	CKGB	
N#C/C(=C/c1ccccc1F)c1cccc2ccccc12	409310533	VOYLAFKCNXQALQ-VBKFSLOCSA-N	273.310	5.043	50	40	CKGB	
N#C/C(=C/c1ccc(-c2ccccc2)o1)c1cccc(F)c1	409389415	AYNXKMVRGCWBBI-VBKFSLOCSA-N	289.309	5.150	50	40	CKGB	
Cc1ccsc1/C=C(/C#N)c1cccc2ccccc12	6479646	LPKWVLVEGHZSON-PTNGSMBKSA-N	275.376	5.274	50	40	CKGB	
Nc1c(Cl)cc(Cl)cc1S(F)(F)(F)(F)F	103627850	BLHCGGCDNMDKMG-UHFFFAOYSA-N	288.068	5.233	50	40	CKGB	
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](Br)CC2)CC1	299803630	JDMHNTFDAVQHEE-KTSLABGISA-N	287.285	5.547	50	40	CKGB	
Clc1cccc(SSc2cccc(Cl)c2)c1	21303134	OLOYVIPZMIIGOH-UHFFFAOYSA-N	287.236	5.793	50	40	CKGB	
CCCCCCCCCCCC[C@H](C)Br	100024234	WZGQIDWFBFDMLE-AWEZNQCLSA-N	277.290	6.081	50	40	CKGB	
N#C/C(=C/C=C\c1ccccc1)c1cccc2ccccc12	409310451	AFYPMUIDEJICCZ-PQKWBZNXSA-N	281.358	5.460	50	40	CKGB	
CCCCCCc1ccc(C(=O)[C@@H](Cl)CC)cc1	71423598	SYZXXGPADPAAAV-HNNXBMFYSA-N	266.812	5.010	50	40	CKGB	
O=C(c1c(Cl)cccc1Cl)[C@@H](Cl)c1ccccc1	127028237	WZFSGWNFYSWBNU-ZDUSSCGKSA-N	299.584	5.156	50	40	CKGB	
N#CC(=C1c2ccccc2-c2ccccc21)c1ccccc1	1601595	BHVQDQQIJZJNAU-UHFFFAOYSA-N	279.342	5.150	50	40	CKGB	
N#C/C(=C/c1ccc(Cl)cc1Cl)c1ccccc1F	107654228	NODRCKRTSJFGEH-XFFZJAGNSA-N	292.140	5.197	50	40	CKGB	
O=C(c1cc(Cl)ccc1Cl)[C@@H](Cl)c1ccccc1	127027820	VRLDCKZCPFTBEU-ZDUSSCGKSA-N	299.584	5.156	50	40	CKGB	
O=C(c1cc(Cl)cc(Cl)c1)[C@H](Cl)c1ccccc1	127009108	NLFLEFHDXPBCAR-CYBMUJFWSA-N	299.584	5.156	50	40	CKGB	
CCCCCCCCCCO[P@](=O)(Cl)CC	104121870	BVXJAHQLXZHLGM-INIZCTEOSA-N	268.765	5.596	50	40	CKGB	
FS(F)(F)(F)(F)c1ccc2ccc(Cl)nc2c1	110749824	DTYHDIYZYMADKN-UHFFFAOYSA-N	289.656	5.546	50	40	CKGB	
CC[C@@H](C)Oc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409392130	LIGABRSIAZDFOL-RQNDZEIBSA-N	295.357	5.067	50	40	CKGB	
O=C(c1ccc(F)c2ccccc12)[C@@H](Cl)c1ccccc1	236211597	SLIJYEJXEKIIMR-KRWDZBQOSA-N	298.744	5.142	50	40	CKGB	
O=[P@](Cl)(Cc1ccc(Cl)cc1)C1CCCCC1	110167429	VOGMCRIWCAUIGJ-QGZVFWFLSA-N	291.158	5.690	50	40	CKGB	
N#C/C(=C/c1ccc(F)cc1)c1cccc2ccccc12	6496600	SRZHPDIBZGKVIY-VBKFSLOCSA-N	273.310	5.043	50	40	CKGB	
CCCCCCCCCCC[C@H](Cl)CCl	100075474	VRBDBQWBMYXHDY-ZDUSSCGKSA-N	253.257	5.754	50	40	CKGB	
C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](Cl)CC[C@]3(C)[C@H]1CC2	118932995	UUISLGPMJQQDHN-DYKIIFRCSA-N	292.894	5.947	50	40	CKGB	
CCCCCCCCCCO[P@@](=O)(Cl)CC	104121876	BVXJAHQLXZHLGM-MRXNPFEDSA-N	268.765	5.596	50	40	CKGB	
CCCCCCCCc1ccc(CCCl)cc1	100221684	ABHNFHMFLLPCHT-UHFFFAOYSA-N	252.829	5.371	50	40	CKGB	
N#C/C(=C/c1cccc(Oc2ccccc2)c1)c1ccccc1	5810659	DPFAIDMMMKMGKQ-RGEXLXHISA-N	297.357	5.543	50	40	CKGB	
CCCCCCCCCc1ccc(OC(=O)CCl)cc1	1586525	PHAXPMVQACWXFJ-UHFFFAOYSA-N	296.838	5.124	50	40	CKGB	
CCCCCCSCCO[C@@H](CCl)CCCC	5418296	VHXJIUBDDIUEOF-CQSZACIVSA-N	280.905	5.114	50	40	CKGB	
O=C(CCCCl)c1cc2ccccc2c2ccccc12	575359150	VIZKDMUOLJUNKE-UHFFFAOYSA-N	282.770	5.195	50	40	CKGB	
C[C@@]12CC3CC(P(=O)(Cl)Cl)(C1)C[C@@](C)(C3)C2	102130219	LFRKOYYWJBTMLI-YECOWLKZSA-N	281.163	5.406	50	40	CKGB	
Cc1ccccc1/C=C(/C#N)c1ccc2ccccc2c1	408549445	SWVWJEJZKUMGTL-NDENLUEZSA-N	269.347	5.212	50	40	CKGB	
CC(C)c1ccc(/C=C(\C#N)c2nc3ccccc3o2)cc1	5781397	PZIRETIYVDKXFF-LFIBNONCSA-N	288.350	5.015	50	40	CKGB	
Fc1ccc(/C(=C/c2ccccc2Cl)CCl)cc1	83314285	JSTUCVNHFRSOGR-UKTHLTGXSA-N	281.157	5.259	50	40	CKGB	
C=C(C)Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1	575114449	LPELLYTWBHLEEQ-UHFFFAOYSA-N	262.469	5.189	50	40	CKGB	
FS(F)(F)(F)(F)S(F)(F)(F)(F)F	256080862	BPFZRKQDXVZTFD-UHFFFAOYSA-N	254.114	5.498	50	40	CKGB	
COc1cc(/C=C(/C#N)c2cccc3ccccc23)ccc1C	409316666	LYXVUYHEZRXCBZ-PDGQHHTCSA-N	299.373	5.221	50	40	CKGB	
N#C/C(=C/c1ccc(F)cc1)c1ccc(Cl)c(Cl)c1	221267100	KMRCOYYHVYICAJ-GHXNOFRVSA-N	292.140	5.197	50	40	CKGB	
Cl[C@H]1CCCC[C@H]1C(C1CCCCC1)C1CCCCC1	1578685	IQGDKQNNLVIAME-MSOLQXFVSA-N	296.926	6.561	50	40	CKGB	
Nc1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl	97950023	ULGSJWMECCOIAK-UHFFFAOYSA-N	288.068	5.233	50	40	CKGB	
CC(C)C1=CC[C@H]2C(=C1)CC[C@H]1[C@](C)(N=C=O)CCC[C@]21C	4721806	FMIZDUFZXVZRQO-MTQWCTHYSA-N	299.458	5.210	50	40	CKGB	
CCCCCCCCCCCCCC[C@H](Cl)CCl	100075934	AFDDMNUZXAXTRR-INIZCTEOSA-N	295.338	6.924	50	40	CKGB	
Cc1cc(/C=C(/C#N)c2cccc(F)c2)c(C)n1C(C)(C)C	409393698	SARXCFSAGSKWLR-YVLHZVERSA-N	296.389	5.063	50	40	CKGB	
CC(C)[Si](Oc1ccc(F)c(F)c1)(C(C)C)C(C)C	219798398	ITEAXUDGHMISIU-UHFFFAOYSA-N	286.438	5.519	50	40	CKGB	
Cc1ccc(C(c2ccc(C)cc2)C(Cl)Cl)cc1	1698376	YJCRDYCNISHSRS-UHFFFAOYSA-N	279.210	5.239	50	40	CKGB	biogenic
CC(C)(C)OC(=O)NN=C1CCCCCCCCCCC1	4836893	SEILYRQWAPFWMP-UHFFFAOYSA-N	296.455	5.172	50	40	CKGB	
CCCCCCCCCCCCCCOC(=O)Cl	79316976	KQHBSKZGPQPRIT-UHFFFAOYSA-N	276.848	6.063	50	40	CKGB	
CCCCCCCCCCCCCCN=C=S	95696995	PMVOXLZEOLARED-UHFFFAOYSA-N	255.471	5.790	50	40	CKGB	
Cc1oc(-c2cccc(Oc3ccccc3)c2)nc1CCl	39320640	KXUSZUIYVYCSDB-UHFFFAOYSA-N	299.757	5.181	50	40	CKGB