smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N#C/C(=C/c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1	3995666	FHPLOVKQZLNMIO-WQLSENKSSA-N	312.781	5.121	50	40	DKGB	
CCCCC[C@H](/C=C/C=C/CCCCCCCC(=O)O)OO	32789212	JDSRHVWSAMTSSN-FSQPMHOZSA-N	312.450	5.353	50	40	DKGB	
CC(C)(C)C1=CC(C)(C(Cl)Cl)C=C(C(C)(C)C)C1=O	42950	LJEFTNVYDZZYTA-UHFFFAOYSA-N	303.273	5.324	50	40	DKGB	
N#C/C(=C/c1ccc(N2CCCC2)cc1)c1ccc(Cl)cc1	567363	KJCYFMGMQPPCEV-LGMDPLHJSA-N	308.812	5.004	50	40	DKGB	
CCCCCCCCCCC#CC(C)(C)OOC(C)(C)CC	2267375	WTSCCJMEGSSCHD-UHFFFAOYSA-N	310.522	6.436	50	40	DKGB	
N#C/C(=C/c1ccc(Cl)s1)c1ccc(Br)cc1	408966869	OQEHXQDRTQOIAF-YFHOEESVSA-N	324.630	5.228	50	40	DKGB	
Fc1ccc2nc(-c3ccc(CCl)c(Cl)c3)sc2c1	45923298	SEVCBQXXWXWBTO-UHFFFAOYSA-N	312.196	5.495	50	40	DKGB	
Cc1ccc(/C=C(\C#N)Sc2nc3ccccc3s2)cc1	33533092	OPKUDWKUYWHZRM-GXDHUFHOSA-N	308.431	5.262	50	40	DKGB	
CC(C)(C)c1ccc(Oc2ccccc2CBr)cc1	95215808	UHLUKGMICGQSIF-UHFFFAOYSA-N	319.242	5.671	50	40	DKGB	
O=C(c1cccc(F)c1C(F)(F)F)[C@@H](Cl)c1ccccc1	575360151	FUGGNGULHDVBNN-ZDUSSCGKSA-N	316.681	5.007	50	40	DKGB	
CCOc1ccc(/C=C(/C#N)c2cccc(F)c2)c2ccccc12	409391088	GYRLYWCZFCYQOA-ATVHPVEESA-N	317.363	5.442	50	40	DKGB	
COc1ccc(/C=C(\C#N)c2cccc(Cl)c2)cc1Cl	408775955	KXOAGVCCZBFZTL-NTUHNPAUSA-N	304.176	5.066	50	40	DKGB	
N#C/C(=C/c1ccco1)c1nc(-c2cc3ccccc3o2)cs1	33536258	WBZKCFXJWAZRQE-JYRVWZFOSA-N	318.357	5.213	50	40	DKGB	
Cc1ccc(C(CCl)(c2ccccc2)c2ccccc2)cc1	90496101	VZMWRALDMAIYNU-UHFFFAOYSA-N	306.836	5.568	50	40	DKGB	
C[C@H]1CCC/C(=C(/C#N)c2nc(-c3ccccc3O)cs2)C1	181909	VIHQINBJQKRKRV-PRSJPOKTSA-N	310.422	5.003	50	40	DKGB	
CCCOc1ccc(Cl)c2sc(C(=O)Cl)c(Cl)c12	72209075	MUCOHNHKPFLRTN-UHFFFAOYSA-N	323.628	5.376	50	40	DKGB	
N#C/C(=C/c1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1	408549106	PFFPOTGXAVCBFB-MFOYZWKCSA-N	324.210	6.211	50	40	DKGB	
CCn1cc(/C=C(\C#N)c2cccc(Cl)c2)c2ccccc21	408598661	HRMOYXDCLCPCEP-XNTDXEJSSA-N	306.796	5.379	50	40	DKGB	
N#C/C(=C\c1ccc(N2CCCCC2)cc1F)c1ccc(F)cc1	2868907	RGQLPKYEIIQGDQ-SFQUDFHCSA-N	324.374	5.019	50	40	DKGB	
Cc1cc(C)c(S[S@](=O)c2c(C)cc(C)cc2C)c(C)c1	17111757	AFDYZYJBEWUJBS-OAQYLSRUSA-N	318.507	5.352	50	40	DKGB	
CC(C)n1c(/C=C\C=O)c(-c2ccc(F)cc2)c2ccccc21	83261395	DVWHSTKQJBIYCK-YVMONPNESA-N	307.368	5.240	50	40	DKGB	
CC1(C)CC(/C=C/c2ccc(Cl)cc2)=CC(=C(C#N)C#N)C1	12604649	DBIVVISYVBWSLH-ONEGZZNKSA-N	308.812	5.443	50	40	DKGB	
N#C/C(=C/c1ccc(-c2cccc(F)c2)o1)c1cccc(F)c1	409393817	SLIWGYJFDSHEDI-PTNGSMBKSA-N	307.299	5.289	50	40	DKGB	
N#C/C=C\c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1	71611252	BFDPBLWCXIOOLM-HYXAFXHYSA-N	314.363	5.455	50	40	DKGB	
CCCCCCC[C@H](I)CC(F)(F)F	103528079	SJMBRVTWWVWTGT-VIFPVBQESA-N	322.152	5.103	50	40	DKGB	
Cc1cccc(/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)c1	4174886	CTWRNLOKOHKBKD-YBEGLDIGSA-N	320.392	5.322	50	40	DKGB	
O=C(Cl)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1	16430314	UWISRGVCYOGLPF-DUXPYHPUSA-N	301.556	5.032	50	40	DKGB	
Cc1cccc(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)c1	17474304	CTWRNLOKOHKBKD-MHWRWJLKSA-N	320.392	5.322	50	40	DKGB	
Cc1ccc(-c2nc(C(Cl)Cl)c3cc(C)ccc3n2)cc1	85519	KRWRREWSKQMWGH-UHFFFAOYSA-N	317.219	5.390	50	40	DKGB	
CC(C)(C)OC(=O)NN=C(C1CCCCC1)C1CCCCC1	13894059	GNLHODWQDHFCTF-UHFFFAOYSA-N	308.466	5.028	50	40	DKGB	
CC(C)(C)c1ccc(C(=O)CCCCCBr)cc1	34345032	QCVMHPMVDWGQGN-UHFFFAOYSA-N	311.263	5.122	50	40	DKGB	
COc1ccc(/C(C#N)=C/c2c(Cl)cccc2Cl)cc1	72747	IQJXZHBFVJVVPU-FMIVXFBMSA-N	304.176	5.066	50	40	DKGB	
CCCCCCCCCCCC[C@H](CCl)OCCCl	100924691	MPWIGNLKLVLXCY-MRXNPFEDSA-N	311.337	6.160	50	40	DKGB	
Clc1ccc2c(c1)C[C@@H](Cl)c1cc(Cl)ccc1S2	2187531	SMNXLWWAUKCPEE-GFCCVEGCSA-N	315.652	5.981	50	40	DKGB	
CCCCCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1	59399082	DPIQPAFSRKEGHH-XDJHFCHBSA-N	319.404	5.045	50	40	DKGB	
N#C/C(=C/c1ccc(Br)cc1)c1ccc(Cl)cc1	98038216	JCPLCHVOZLYNHU-LCYFTJDESA-N	318.601	5.167	50	40	DKGB	
ClC(Cl)C1=Nc2ccccc2N=C(c2ccccc2)C1	52562	CRMYHVCYBHKWRQ-UHFFFAOYSA-N	303.192	5.087	50	40	DKGB	
Cc1cc(/C=C(/C#N)c2cccc(C#N)c2)c(C)n1-c1ccccc1	408568727	WJBWXTSAZZZOCV-BKUYFWCQSA-N	323.399	5.030	50	40	DKGB	
Cc1[nH]c2ccccc2c1/C=C(/C#N)c1cccc2ccccc12	6455907	USHOMISRVSPPSJ-LGMDPLHJSA-N	308.384	5.694	50	40	DKGB	
CCCCCCCC/C=C\CCCCCCCC(=O)NNC	104046420	LOOPSCOPJLCREF-KHPPLWFESA-N	310.526	5.275	50	40	DKGB	
CCCC[C@H](CC)CC[C@H](OC(=O)CSC#N)[C@@H](C)CC	4353185	WYERHXPSJGHOIQ-JYJNAYRXSA-N	313.507	5.155	50	40	DKGB	
CCCNC(C)(C)[C@H](SS)c1ccc(C(F)(F)F)cc1	31719646	JFFDEGCLZDJALJ-GFCCVEGCSA-N	323.449	5.103	50	40	DKGB	
ClCC12C[C@H]3C[C@H](C1)CC2(CC(Cl)(Cl)Cl)C3	101045357	DPPAUQBFUPVRPE-SAAXCQNUSA-N	302.072	5.182	50	40	DKGB	
Cc1cc(/C=C(/C#N)c2ccc(Cl)cc2Cl)c(C)n1C	408788234	CPNAZFGRYHLXMX-QPEQYQDCSA-N	305.208	5.013	50	40	DKGB	
CCOc1c(Cl)cc(/C=C(\C#N)c2ccccc2)cc1Cl	409045513	YWSIUNIKIYYYOZ-RIYZIHGNSA-N	318.203	5.456	50	40	DKGB	
CC1CCC(C(=O)[C@H](Cl)[C@H](Cl)C2CCCCC2)CC1	1580688	WGQDLWJNXDCIEV-UZVIJOLCSA-N	305.289	5.177	50	40	DKGB	
Clc1ccc2c(c1)[C@@H](Cl)c1cc(Cl)cc(Cl)c1-2	104129298	OWZXAQQJHVAXEQ-CYBMUJFWSA-N	304.003	5.955	50	40	DKGB	
Cc1cccc(-n2cccc2/C=C(/C#N)c2cccc(F)c2)c1C	409391940	KJZYDJRWFFYTTA-AQTBWJFISA-N	316.379	5.297	50	40	DKGB	
CCOc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1Cl	443648	OLPNJSDYVVWZMC-NTEUORMPSA-N	318.203	5.456	50	40	DKGB	
CCOc1ccc(Cl)cc1/C=C(/C#N)c1ccc(Cl)cc1	33741970	UORYCKGWBWNRFU-ZROIWOOFSA-N	318.203	5.456	50	40	DKGB	
CCCCCCCC(=O)N/N=C(\C)c1ccc(C(C)(C)C)cc1	8386702	WJPGOCAZYRSWIU-LTGZKZEYSA-N	316.489	5.185	50	40	DKGB	
C[C@@H](Br)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	68590907	JSJHYPQTIIFNIO-RXMQYKEDSA-N	321.058	5.180	50	40	DKGB	
C=CCn1c(C)c(/C=C(\C#N)c2cccc(C#N)c2)c2ccccc21	35104667	USXMVLQDVDJFQH-CPNJWEJPSA-N	323.399	5.072	50	40	DKGB	
Cc1ccc(/C=C(\C#N)N=C(c2ccccc2)c2ccccc2)cc1	5543077	UIKBHMAORQFDPD-CJLVFECKSA-N	322.411	5.397	50	40	DKGB	
CC(C)Oc1ccc(/C=C(/C#N)c2ccccc2F)cc1Cl	6200647	NBJFOOKUXGBIDM-ZROIWOOFSA-N	315.775	5.330	50	40	DKGB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)c2ccc(C(C)(C)C)cc2)C1	101381206	JMVHYZIEOHKROT-LLWUOSFCSA-N	324.468	5.002	50	40	DKGB	
CC[C@H](C)n1cc(/C=C(/C#N)c2ccccc2F)c2ccccc21	6350933	FKQCEBSUTNKEJJ-JORMNFRLSA-N	318.395	5.816	50	40	DKGB	
CCCCCCCC(=O)NN=C1CCC(C(C)(C)CC)CC1	97941804	RTZHSKAYGUXEGX-UHFFFAOYSA-N	308.510	5.446	50	40	DKGB	
Cc1cc(C)c(C)c(C(=O)CCCCCBr)c1C	575359128	UYEMFUPUZSJVQX-UHFFFAOYSA-N	311.263	5.058	50	40	DKGB	
CCOc1ccccc1/C=C(\C#N)c1ccc(Cl)cc1Cl	408581659	YMBNVTQZURFPNE-UKTHLTGXSA-N	318.203	5.456	50	40	DKGB	
Cc1ccc2c(c1)N=C(c1ccccc1)CC(C(Cl)Cl)=N2	538792	POCZRLSDYXJPKB-UHFFFAOYSA-N	317.219	5.396	50	40	DKGB	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)c1ccc(F)cc1	2669508	QLUUXHOSVJTRPH-RVDMUPIBSA-N	323.754	5.803	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C\c3sccc3C)n2)cc1	4853284	BLMOUFXDEQRTRY-DHDCSXOGSA-N	322.458	5.553	50	40	DKGB	
Fc1cc(CBr)cc(S(F)(F)(F)(F)F)c1	97949927	WKTXJYLDFXWFOO-UHFFFAOYSA-N	315.076	5.378	50	40	DKGB	
N#C/C(=C/c1ccc(Br)cc1)c1cccc(Cl)c1	4546410	KQUAQLBJRLYOEC-JYRVWZFOSA-N	318.601	5.167	50	40	DKGB	
ClCCN1c2ccccc2Sc2c1ccc1ccccc21	1684066	AKZZPOXEFBSNNP-UHFFFAOYSA-N	311.837	5.681	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C3/CCC[C@@H](C)C3)n2)cc1	181881	XTICERBWVNUEDM-UPTRSRDDSA-N	308.450	5.606	50	40	DKGB	
COc1ccc(/C=C(\C#N)c2ccc(Cl)cc2Cl)cc1	34911734	OQTCHMWGGPGEPP-XYOKQWHBSA-N	304.176	5.066	50	40	DKGB	
N#C/C(=C/Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1	100395306	HJVKBIDSPCZJEH-LUAWRHEFSA-N	323.610	5.623	50	40	DKGB	
Cc1nc(-c2ccc(C(F)(F)F)cc2F)sc1CCl	66351998	FRBDVHZSFUSDLW-UHFFFAOYSA-N	309.715	5.015	50	40	DKGB	
CC(C)c1cc(/C=C(\C#N)c2ccccc2)cc(C(C)C)c1O	408851386	JQRTWJHKPCGMIP-VCHYOVAHSA-N	305.421	5.703	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C3/CCC[C@H](C)C3)n2)cc1	181888	XTICERBWVNUEDM-HYEKCJMVSA-N	308.450	5.606	50	40	DKGB	
CC/C=C/C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	62233866	UYQGVDXDXBAABN-SQXIEUKSSA-N	310.434	5.129	50	40	DKGB	
N#C/C(=C\c1ccc(Br)cc1)c1ccc(Cl)cc1	20457302	JCPLCHVOZLYNHU-UKTHLTGXSA-N	318.601	5.167	50	40	DKGB	
ClCC12C[C@@H]3C[C@@H](C1)CC2(CC(Cl)(Cl)Cl)C3	101045352	DPPAUQBFUPVRPE-NKVNRFPTSA-N	302.072	5.182	50	40	DKGB	
CCCc1ccc(-c2ccc(C(=O)[C@H](Cl)CC)cc2)cc1	575358879	JDOCXRHYNAJULY-GOSISDBHSA-N	300.829	5.506	50	40	DKGB	
N#C/C(=C\c1ccc(OCc2ccccc2)cc1)c1ccccc1	1453023	COSKGSSYHXLUNZ-RCCKNPSSSA-N	311.384	5.330	50	40	DKGB	
O=C(c1ccccc1)[C@H](c1ccccc1)[C@@H](Cl)c1ccccc1	1593902	HYMIKXVDTULUIP-UXHICEINSA-N	320.819	5.633	50	40	DKGB	
O=C(c1cc(F)cc(C(F)(F)F)c1)[C@H](Cl)c1ccccc1	575360823	IZRBSUJDXKXBHQ-CYBMUJFWSA-N	316.681	5.007	50	40	DKGB	
COc1ccc([C@@H](c2ccccc2Cl)C(Cl)Cl)cc1	3184523	ZXLKKGMXBTWUHX-AWEZNQCLSA-N	315.627	5.284	50	40	DKGB	
N#C/C(=C/c1cc2ccccc2oc1=O)c1cccc2ccccc12	6496593	AAAWEYHFBNOBBG-AQTBWJFISA-N	323.351	5.010	50	40	DKGB	
ClCc1c(-c2ccccc2)oc(-c2ccccc2)c1CCl	1595066	IGNFZUAHCMTKTP-UHFFFAOYSA-N	317.215	6.091	50	40	DKGB	
Cc1ccccc1/C=C(/C#N)c1nc(-c2ccc(F)cc2)cs1	4174865	VYTOHZNCSLDWFU-YBEGLDIGSA-N	320.392	5.322	50	40	DKGB	
N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1cccc2ccccc12	6496567	ZUOYDIAVJJUWBR-FOWTUZBSSA-N	323.317	5.923	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)C(=O)c1ccsc1	58423534	OUKUYTVXYFWQKA-UNOMPAQXSA-N	315.397	5.205	50	40	DKGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)c1cccc2ccccc12	6496595	KJXTUPCJRIHRHY-GDNBJRDFSA-N	305.764	5.263	50	40	DKGB	
ClCc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1	41127375	KWYKSEPWDDOFAB-UHFFFAOYSA-N	319.791	5.901	50	40	DKGB	
Clc1ccc2oc(-c3cccc(CBr)c3)nc2c1	41127474	KVLRZKMBAUWGIO-UHFFFAOYSA-N	322.589	5.043	50	40	DKGB	
COc1ccc(Cl)cc1/C=C(/C#N)c1ccc2ccccc2c1	408549174	QHYBPEPABAUNFE-WQRHYEAKSA-N	319.791	5.566	50	40	DKGB	
CCCc1ccc(-c2ccc(C(=O)C(C)(C)CCl)cc2)cc1	575358703	AACZDLDVJOUMMU-UHFFFAOYSA-N	314.856	5.754	50	40	DKGB	
Cc1ccc(-n2c(C)cc(/C=C(/C#N)c3ccccc3)c2C)cc1	13601399	ZEQZMBGBZXVVRN-STZFKDTASA-N	312.416	5.467	50	40	DKGB	
CC(C)(C)[Si](C)(C)OCC#CCO[Si](C)(C)C(C)(C)C	195947124	JWRGYKAWNPAZDS-UHFFFAOYSA-N	314.618	5.033	50	40	DKGB	
CCCCCCOc1ccc(/C=C(\C#N)c2ccccn2)cc1	12619060	WVBHAEOGZGZIPF-OBGWFSINSA-N	306.409	5.105	50	40	DKGB	
CCOc1ccc(Cl)cc1/C=C(\C#N)c1cccc(Cl)c1	561203	BSOJKPLYHDWYRG-RIYZIHGNSA-N	318.203	5.456	50	40	DKGB	
ClCCN(CCCl)c1ccc(/C=C/c2ccccc2)cc1	1566830	UYWMEHDTIRHWEV-VOTSOKGWSA-N	320.263	5.141	50	40	DKGB	
Cc1c(C(=O)[C@H](Cl)c2ccccc2)cccc1C(F)(F)F	575360562	IXQLTNZAOZANFZ-CQSZACIVSA-N	312.718	5.177	50	40	DKGB	
COc1ccc2cc(C(=O)[C@H](Cl)c3ccccc3)ccc2c1	575358447	MTWZJIIUACUMGZ-GOSISDBHSA-N	310.780	5.011	50	40	DKGB	
O=C(CCCCCBr)c1csc2ccccc12	144986110	ZYTGNAYFMACQBY-UHFFFAOYSA-N	311.244	5.039	50	40	DKGB	
CCCCCCCC/C=C/CCCCCCCCSC#N	104162362	AKPVGAPYBFHXBW-MDZDMXLPSA-N	309.563	7.238	50	40	DKGB	
CCCc1ccc(-c2ccc(C(=O)[C@@H](Cl)CC)cc2)cc1	575358880	JDOCXRHYNAJULY-SFHVURJKSA-N	300.829	5.506	50	40	DKGB	
CC(C)(C)c1ccc(/C=C(/C#N)c2nc3ccccc3s2)cc1	33709448	ZSDKCKKKQBWHMA-QINSGFPZSA-N	318.445	5.658	50	40	DKGB	
N#C/C(=C\Nc1cccc(C(F)(F)F)c1)c1ccc(Cl)cc1	100001555	HQGGNITXQSNFOQ-ZRDIBKRKSA-N	322.717	5.335	50	40	DKGB	
CC[C@@H](C)n1cc(/C=C(/C#N)c2ccccc2F)c2ccccc21	6350861	FKQCEBSUTNKEJJ-WMJYUBJYSA-N	318.395	5.816	50	40	DKGB	
CCCCC/C=C/C/C=C/C/C=C\C/C=C\CCCC(=O)Cl	6756116	NTBLHFFUSJRJQO-BJCBFJDFSA-N	322.920	6.898	50	40	DKGB	
Cc1cc(/C=C(/C#N)c2ccc(F)cc2)c(C)n1C1CCCC1	408777124	VOWWPUFLQSHJMJ-PDGQHHTCSA-N	308.400	5.423	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccc(F)cc2)o1)c1ccc(C#N)cc1	409367790	GNEZRVARVSZPFQ-BOPFTXTBSA-N	314.319	5.022	50	40	DKGB	
O=C/C=C\c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1	117291196	WULPWIFGZFQFEQ-HYXAFXHYSA-N	317.363	5.130	50	40	DKGB	
Cc1ccc2c(c1)C(=O)[C@@](Cl)([C@@H](Cl)c1ccccc1)S2	1852010	UUNNIHVNWOGCQJ-GOEBONIOSA-N	323.244	5.199	50	40	DKGB	
C[C@H](Cl)c1nc2cc(Cl)ccc2n1Cc1ccccc1	3888493	RJRLNLPIQPZAFG-NSHDSACASA-N	305.208	5.038	50	40	DKGB	
Cc1cc(/C=C(/C#N)c2cccc(Cl)c2)c(C)n1C1CCCC1	408785988	DEXLCDUPJFBKGO-WQRHYEAKSA-N	324.855	5.938	50	40	DKGB	
CCCCCC[C@@H](CCC(=O)O)O[Si](C)(C)C(C)(C)C	196114495	BASNKROOKUWGEM-AWEZNQCLSA-N	302.531	5.212	50	40	DKGB	
CCCOc1ccc(/C=C(\C#N)c2cccc3ccccc23)cc1	6324237	KFERDEHJNLGYMR-XDJHFCHBSA-N	313.400	5.693	50	40	DKGB	
Cc1csc(/C(C#N)=C\c2cc(-c3cccs3)cs2)n1	97079662	JWIHJOVNQIZKNU-WZUFQYTHSA-N	314.460	5.306	50	40	DKGB	
CSc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1	408547943	AYAVTKSBQGWMDR-UNOMPAQXSA-N	301.414	5.626	50	40	DKGB	
COc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1Cl	408785798	BZBBHGQLSCBDJV-MDWZMJQESA-N	304.176	5.066	50	40	DKGB	
CCOc1ccccc1/C=C(/C#N)c1ccc(Cl)c(Cl)c1	408585451	DXCZBDMPAHFNPW-ZROIWOOFSA-N	318.203	5.456	50	40	DKGB	
O=P(Nc1ccccc1)(Nc1ccccc1)Nc1ccccc1	79674273	UUSQZFAWRPTQFW-UHFFFAOYSA-N	323.336	5.431	50	40	DKGB	
CCCC[C@H](CC)CC[C@@H](OC(=O)CSC#N)[C@@H](C)CC	4353187	WYERHXPSJGHOIQ-HRCADAONSA-N	313.507	5.155	50	40	DKGB	
N#C/C(=C/c1c2ccccc2cc2ccccc12)c1cccc(F)c1	409391126	HKTLOKFYHCIOOI-RGEXLXHISA-N	323.370	6.196	50	40	DKGB	
CCOc1ccc2ccccc2c1/C=C(\C#N)c1ccc(C#N)cc1	582392	FPLSTZBSHQFTRM-CPNJWEJPSA-N	324.383	5.174	50	40	DKGB	
N#C/C(=C/c1ccc(OCc2ccccc2)cc1)c1ccccc1	1453024	COSKGSSYHXLUNZ-QNGOZBTKSA-N	311.384	5.330	50	40	DKGB	
CCOc1cc(C)c(/C=C(\C#N)c2ccc(F)cc2)cc1C(C)C	408844450	JBRDVHAQESGXIE-WOJGMQOQSA-N	323.411	5.720	50	40	DKGB	
CCCCCCC(=O)N/N=C(/CC)C12CC3CC(CC(C3)C1)C2	6778061	XCFNFGGCQMXFAY-UZYVYHOESA-N	318.505	5.055	50	40	DKGB	
Clc1ccccc1-c1nc2cc(CBr)ccc2o1	216795919	AJNPDIPYJXYTFY-UHFFFAOYSA-N	322.589	5.043	50	40	DKGB	
CCOc1ccccc1/C=C(\C#N)c1c(Cl)cccc1Cl	6602080	DODWLIIHXRPFDR-JLHYYAGUSA-N	318.203	5.456	50	40	DKGB	
N#C/C(=C\c1c[nH]c2ccccc12)c1ccc(Cl)cc1Cl	408579594	IIQVZPVAAOKCOS-YRNVUSSQSA-N	313.187	5.539	50	40	DKGB	
NC(=O)N/N=N/[C@@H]1CCCCCC/C=C\CCCCCCC1	17172950	XSRDJXVEKQUBST-STOZHHMFSA-N	308.470	5.032	50	40	DKGB	
N#C/C(=C\c1ccc(Cl)cc1)c1ccc(Br)cc1	75413	DVXJXFQSYBOIGH-UKTHLTGXSA-N	318.601	5.167	50	40	DKGB	
COc1ccc(Cl)cc1/C=C(\C#N)c1ccc(Cl)cc1	620234	ONDQZRXLOFYUBA-MDWZMJQESA-N	304.176	5.066	50	40	DKGB	
Cc1ccc2ccccc2c1C(=O)CCCCCBr	575358627	XBTXOZTXPVLSHA-UHFFFAOYSA-N	319.242	5.286	50	40	DKGB	
C=CCCCCCCCCC(=O)N/N=C(\C)c1ccc(C)cc1	5329214	MYHXILGXJAOBQC-DYTRJAOYSA-N	314.473	5.142	50	40	DKGB	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@@H]1CCC2=O	2556041	NCIFGTLACWBWST-USOAJAOKSA-N	306.877	5.126	50	40	DKGB	biogenic
CCn1c(C)cc(/C=C(/C#N)c2ccc3ccccc3c2)c1C	107858038	SPJYPCPAUPQGMP-BKUYFWCQSA-N	300.405	5.342	50	40	DKGB	
C[C@H](CCl)C[Si](C)(C)O[Si](C)(C)C[C@@H](C)CCl	196303882	KECGSMRYEXLPFD-TXEJJXNPSA-N	315.433	5.163	50	40	DKGB	
Cc1ccc(-n2cccc2/C=C(/C#N)c2cccc(F)c2)cc1C	409393354	QMZCLBPNGVJNPV-AQTBWJFISA-N	316.379	5.297	50	40	DKGB	
CC(C)[C@H]1CC[C@H](C)C[C@H]1P(c1ccccc1)c1ccccc1	2560376	BEYDOEXXFGNVRZ-VLCRHTCISA-N	324.448	5.580	50	40	DKGB	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](Cl)CC[C@@]43C)[C@H]1CCC2=O	4029195	JBTQLUUOBPYIPP-VKRZGTMMSA-N	308.893	5.206	50	40	DKGB	biogenic
Clc1ccc([C@@H](Cl)C(Cl)(Cl)c2ccccc2)cc1	54967690	ANAUZNNBLWIRMP-CYBMUJFWSA-N	320.046	5.951	50	40	DKGB	
CC(=O)N(/N=N/c1ccc(Cl)cc1)c1ccc(Cl)cc1	17046477	AEAVUGMTIIXRKH-ISLYRVAYSA-N	308.168	5.045	50	40	DKGB	
Cc1sc(-c2ccc(C(C)(C)C)cc2)nc1CBr	215718736	GYIRBAKQFLGFJN-UHFFFAOYSA-N	324.287	5.311	50	40	DKGB	
CCCCCCCCCCCCCCCC[N+](C)(C)CCl	66128651	GZQCPBMHAPMIQL-UHFFFAOYSA-N	318.997	6.740	50	40	DKGB	
Cc1ccc(C2(c3ccc(C)cc3)[C@H]3C[C@H]4[C@@H]([C@@H]3Cl)[C@@H]42)cc1	104091216	OTFGRCPCQSFZNM-CENDIDJXSA-N	308.852	5.093	50	40	DKGB	
Cc1ccc2nc(/C(C#N)=C/C=C/c3ccccc3Cl)[nH]c2c1	340397	FMYCCAVAOKEGTA-HUSDYWJVSA-N	319.795	5.145	50	40	DKGB	
C=CCOc1ccc(/C=C(/C#N)c2cccc3ccccc23)cc1	6295837	BCXMEGUGUPSQSY-CYVLTUHYSA-N	311.384	5.469	50	40	DKGB	
Cc1[nH]c2ccccc2c1/C=C(/C#N)c1nc2ccccc2s1	40570640	KNYCNCLOERHLCY-RAXLEYEMSA-N	315.401	5.150	50	40	DKGB	
CC(C)c1ccc(NC(=O)CCCC[C@H]2CCSS2)cc1	96116535	PKCWNMVTDMAFMF-INIZCTEOSA-N	323.527	5.463	50	40	DKGB	biogenic
CCCCCCCCCCCCCC/C=C/[C@@H]1CC(=O)OC1=O	100014459	RSPWVGZWUBNLQU-WXWBBQJKSA-N	322.489	5.724	50	40	DKGB	
CCCCCCCCCCCCCC/C=C\[C@H]1CC(=O)OC1=O	100014461	RSPWVGZWUBNLQU-ZPWFJYARSA-N	322.489	5.724	50	40	DKGB	
CC(C)(C)c1cc(CBr)c(C#N)c(C(C)(C)C)c1	95218120	RPOQXFHKRVWNBG-UHFFFAOYSA-N	308.263	5.048	50	40	DKGB	
N#C/C(=C\c1ccc(Cl)s1)c1cccc(Br)c1	558899	SECOZKUKDBXQAW-JXMROGBWSA-N	324.630	5.228	50	40	DKGB	
C#CCOc1ccc2ccccc2c1/C=C(\C#N)c1ccc(C)cc1	6473487	HKIIRTYBZBOCQD-HMMYKYKNSA-N	323.395	5.224	50	40	DKGB	
CCCC1CCC(C2CCC(CBr)CC2)CC1	3014589	ZJJCPJJQRHLPKG-UHFFFAOYSA-N	301.312	5.794	50	40	DKGB	
Cc1cc(OCc2ccccc2)ccc1C(=O)C(C)(C)CCl	382683673	CSSZKVCQLLNTRU-UHFFFAOYSA-N	316.828	5.022	50	40	DKGB	
O=C(Cl)c1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1	70461239	ZEVMUVQQFJDHRG-UHFFFAOYSA-N	309.963	5.286	50	40	DKGB	
N#C/C(=C\c1cccc2ccccc12)c1ccc(Cl)cc1Cl	35109206	WLUWRHOSUNEIBX-XNTDXEJSSA-N	324.210	6.211	50	40	DKGB	
N#C/C(=C/c1cccc(Br)c1)c1ccc(Cl)cc1	495891	AUAOQXFETUCJLZ-JYRVWZFOSA-N	318.601	5.167	50	40	DKGB	
Cc1ccc(N/C=C(/C#N)c2nc3cc(Cl)ccc3o2)c(C)c1	100114018	NEGRTPIPCQPBGJ-RAXLEYEMSA-N	323.783	5.075	50	40	DKGB	
Cc1ccc(COc2ccc(/C=C/C(=O)Cl)cc2Cl)cc1	218723328	GUAFPNSUWWYTOZ-VQHVLOKHSA-N	321.203	5.006	50	40	DKGB	
CCN(CC)c1ccc(/C=C(/C#N)c2cccc(Cl)c2)cc1	408599461	VEDQUBFDAUPJJH-ATVHPVEESA-N	310.828	5.250	50	40	DKGB	
Cc1cc(N2CCCCC2)ccc1/C=C(\C#N)c1ccc(F)cc1	1057247	PARZCFTYESIEIO-XMHGGMMESA-N	320.411	5.189	50	40	DKGB	
O=C(c1ccc(F)cc1C(F)(F)F)[C@H](Cl)c1ccccc1	575361326	XEMZIGALBHOWIL-CYBMUJFWSA-N	316.681	5.007	50	40	DKGB	
Cc1cc(C)c(S[S@@](=O)c2c(C)cc(C)cc2C)c(C)c1	339293	AFDYZYJBEWUJBS-NRFANRHFSA-N	318.507	5.352	50	40	DKGB	
C[C@@H](Cl)c1nc2cc(Cl)ccc2n1Cc1ccccc1	3888494	RJRLNLPIQPZAFG-LLVKDONJSA-N	305.208	5.038	50	40	DKGB	
CCCCCCCCCCCC(=O)N/N=C/c1cccc(F)c1	100956329	MDNIHZVVDWRRLU-LTGZKZEYSA-N	320.452	5.197	50	40	DKGB	
C[C@@H](CCl)C[Si](C)(C)O[Si](C)(C)C[C@@H](C)CCl	196303887	KECGSMRYEXLPFD-RYUDHWBXSA-N	315.433	5.163	50	40	DKGB	
CC(C)(C)Oc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	575357827	UMBVTCOCSVYTJH-MRXNPFEDSA-N	302.801	5.027	50	40	DKGB	
CC(C)(C)c1ccc(/C=C(\C#N)c2nc3ccccc3o2)cc1	6262674	FZAPCQYPDWCHIB-NTCAYCPXSA-N	302.377	5.189	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccccc2C#N)o1)c1ccccc1F	33862632	XQVHLDUTVVUDCQ-PTNGSMBKSA-N	314.319	5.022	50	40	DKGB	
O=C(CCCCCl)c1cc(Cl)cc(Cl)c1Cl	309232344	YGJDAXXDGVAPSJ-UHFFFAOYSA-N	300.012	5.239	50	40	DKGB	
Clc1ccccc1C(Br)c1ccccc1Cl	346864	OTOZCOKGPNCTHX-UHFFFAOYSA-N	316.025	5.478	50	40	DKGB	
CCCCCCCC/C=N/NC(=O)c1ccc(C(C)(C)C)cc1	97965348	DLHLGLXUHAEZAB-LTGZKZEYSA-N	316.489	5.450	50	40	DKGB	
O=C(CCC[C@H](Br)c1ccccc1)c1ccccc1	1664195	VDYVTUAEPGPLHD-INIZCTEOSA-N	317.226	5.176	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccc(F)cc2)o1)c1ccccc1F	107562800	QVEUUPPTLOYOOV-KAMYIIQDSA-N	307.299	5.289	50	40	DKGB	
CC(C)[C@H](Cl)CC/C(CBr)=C(\Cl)CCl	73335188	RKFUUOCSKVSRRP-NCXKZPMSSA-N	322.501	5.157	50	40	DKGB	
CN(C)c1ccc(/C=C/C=C(/C#N)c2ccc3ccccc3c2)cc1	107659512	UNZWJZRWYOGUCD-PDJSDWQYSA-N	324.427	5.526	50	40	DKGB	
CCCCCN(CCCl)C1c2ccccc2-c2ccccc21	1671512	JNLYMMUUPNRPDP-UHFFFAOYSA-N	313.872	5.487	50	40	DKGB	
CCCCCC/C=N/N(C)C(=O)Nc1cccc2ccccc12	104049640	VHWARDYFNKLFEO-HMMYKYKNSA-N	311.429	5.260	50	40	DKGB	
CC(C)c1ccc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)cc1	143491	NUCBYMKOBRNYEY-MHWRWJLKSA-N	324.811	5.009	50	40	DKGB	
CCCCCCCCCCCCOC(=O)[C@@H](C)Br	100621956	RXTSHIDRCASANN-CQSZACIVSA-N	321.299	5.234	50	40	DKGB	
CC(C)(C)c1cccc(C(=O)CCCCCBr)c1	575357536	JJTYOFGPVVYGTE-UHFFFAOYSA-N	311.263	5.122	50	40	DKGB	
CCCCCCCC/C=C/CCCCCCCC(=O)Cl	86020550	MLQBTMWHIOYKKC-MDZDMXLPSA-N	300.914	6.789	50	40	DKGB	
O=C(CCCCBr)c1ccccc1-c1ccccc1	575357781	QMYNUEBTPVSPFM-UHFFFAOYSA-N	317.226	5.102	50	40	DKGB	
Cc1cc(/C=C(/C#N)c2cccc(C(F)(F)F)c2)cc(C)c1O	107874278	KMMLAHHRLHGYLE-NVNXTCNLSA-N	317.310	5.092	50	40	DKGB	
Cc1ccc2c(c1)C(=O)[C@](Cl)([C@@H](Cl)c1ccccc1)S2	1852015	UUNNIHVNWOGCQJ-HOCLYGCPSA-N	323.244	5.199	50	40	DKGB	
C[C@H](CCl)C[Si](C)(C)O[Si](C)(C)C[C@H](C)CCl	196303893	KECGSMRYEXLPFD-VXGBXAGGSA-N	315.433	5.163	50	40	DKGB	
CCOc1ccc2ccccc2c1/C=C(\C#N)c1ccc(C)cc1	6355684	BDJGXGXMNAJSFP-XMHGGMMESA-N	313.400	5.611	50	40	DKGB	
CC(C)c1ccc(NC(=O)CCCC[C@@H]2CCSS2)cc1	96116534	PKCWNMVTDMAFMF-MRXNPFEDSA-N	323.527	5.463	50	40	DKGB	biogenic
COc1ccc2cc(C(=O)[C@@H](Cl)c3ccccc3)ccc2c1	575358448	MTWZJIIUACUMGZ-SFHVURJKSA-N	310.780	5.011	50	40	DKGB	
N#C/C(=C\c1cc(Cl)ccc1O)c1ccc(Cl)cc1Cl	408579910	LIHGYUZQODSHCO-BJMVGYQFSA-N	324.594	5.417	50	40	DKGB	
Cc1cc(N2CCCC2)ccc1/C=C(/C#N)c1cccc(Cl)c1	408961742	VCNAVPOAXUKLJN-PDGQHHTCSA-N	322.839	5.313	50	40	DKGB	
CCCCCCCC/C=C\CCCCCCCCSC#N	104162357	AKPVGAPYBFHXBW-KTKRTIGZSA-N	309.563	7.238	50	40	DKGB	
COc1ccc2ccccc2c1/C=C(\C#N)c1ccccc1F	107680129	OHYBXZYHZCEOJH-NTCAYCPXSA-N	303.336	5.052	50	40	DKGB	
ClP(c1cccc2ccccc12)c1cccc2ccccc12	60206643	ZHRMSAAMUUNWKE-UHFFFAOYSA-N	320.759	5.580	50	40	DKGB	
C[C@@H]1CCC/C(=C(/C#N)c2nc(-c3ccccc3O)cs2)C1	181918	VIHQINBJQKRKRV-ODHUPUGDSA-N	310.422	5.003	50	40	DKGB	
Cc1c(C)c(C)c(C(=O)[C@H](Cl)c2ccccc2)c(C)c1C	575358820	SSTDDNUMNFBEFN-GOSISDBHSA-N	300.829	5.392	50	40	DKGB	
CCCCCCCC/C=C/CCCCCCCC(=O)NN(C)C	104391005	ZNRXTKOCVAHQTJ-VAWYXSNFSA-N	324.553	5.617	50	40	DKGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)c1cccc(C(F)(F)F)c1	408777080	VHDZBYFKANHIQY-SDQBBNPISA-N	323.701	5.129	50	40	DKGB	
O=C(c1cc(Cl)cc(F)c1Cl)[C@H](Cl)c1ccccc1	575360978	XLFDKXVVFDQLQJ-GFCCVEGCSA-N	317.574	5.295	50	40	DKGB	
N#C/C=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1	33773957	ZQEYWQWBWGIYHB-ONEGZZNKSA-N	322.166	5.248	50	40	DKGB	
N#C/C(=C\C=C\c1ccccc1)c1ccc(Cl)c(Cl)c1	108968356	RWZIDPSZSGUHHL-DUEVJXGLSA-N	300.188	5.614	50	40	DKGB	
N#C/C(=C/c1cccn1-c1ccc(Cl)cc1)c1ccc(F)cc1	59302979	ATONAJYQORUZPW-QINSGFPZSA-N	322.770	5.334	50	40	DKGB	
N#C/C(=C/c1c(Cl)cccc1Cl)c1cccc2ccccc12	409317549	VHIQOJRUVYWZIS-KAMYIIQDSA-N	324.210	6.211	50	40	DKGB	
CCCCCCCCCCCCCC[C@@H](CCl)OCCO	100923511	WKNOZCHRMPFNNE-SFHVURJKSA-N	320.945	5.694	50	40	DKGB	
Cn1cc(/C=C(/C#N)c2cccc3ccccc23)c2ccccc21	409330533	BATDDGZWSLGHTL-LGMDPLHJSA-N	308.384	5.396	50	40	DKGB	
CCCCOc1ccc(Cl)cc1/C=C(/C#N)c1ccccc1	33390819	DSKVDWJAOQGKES-ATVHPVEESA-N	311.812	5.583	50	40	DKGB	
N#C/C(=C/c1ccc(N2CCCC2)cc1)c1cccc2ccccc12	6423374	OXCJGUGIERTQCH-SILNSSARSA-N	324.427	5.504	50	40	DKGB	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)cc1	3997570	CGSAQOFGTOHSQR-GZTJUZNOSA-N	302.402	5.183	50	40	DKGB	
CCCCCCC(C)(C)SSC(C)(C)CCCCCC	34089768	VCGHXQIQFOCLKY-UHFFFAOYSA-N	318.636	7.866	50	40	DKGB	
CCOc1cc(C)c(/C=C(\C#N)c2ccccc2)cc1C(C)C	9296409	YFCHVPVEQLAMRT-XDHOZWIPSA-N	305.421	5.581	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)c1cccc(F)c1	409389474	BEAVEUBHJSFLHH-PTNGSMBKSA-N	323.754	5.803	50	40	DKGB	
Cc1ccc2c(c1)CCC=C2O[Si](C(C)C)(C(C)C)C(C)C	1857794488	MVWYFALLLTYUJZ-UHFFFAOYSA-N	316.561	6.474	50	40	DKGB	
CCc1cccc2c(/C=C(\C#N)c3cccc4ccccc34)c[nH]c12	6356413	VOQDDLQTJCRJHT-QGOAFFKASA-N	322.411	5.948	50	40	DKGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)c1ccc(C(F)(F)F)cc1	408774206	YEEMJKAMUIHLEZ-GHXNOFRVSA-N	323.701	5.129	50	40	DKGB	
c1ccc2sc(SSN3CC4CCC(CC4)C3)nc2c1	1558187	JDCLEUYQOSXQCG-UHFFFAOYSA-N	322.524	5.074	50	40	DKGB	
N#C/C(=C/c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	5861524	UZEMLNPMFKMCCX-GHXNOFRVSA-N	308.595	5.711	50	40	DKGB	
ClCCOC(c1ccccc1)(c1ccccc1)c1ccccc1	4416306	SYWFBBWOXLVTAN-UHFFFAOYSA-N	322.835	5.234	50	40	DKGB	
Cc1ccc(-n2cccc2/C=C(/C#N)c2ccccc2F)c(C)c1	6613400	DODWSOXSZXCHPU-LGMDPLHJSA-N	316.379	5.297	50	40	DKGB	
CCCCCCCCCCCCCC[C@H](CCl)OCCO	100923515	WKNOZCHRMPFNNE-GOSISDBHSA-N	320.945	5.694	50	40	DKGB	
CC(C)(C)c1ccnc2cc(S(F)(F)(F)(F)F)ccc12	110749841	UVDMONVUJCAYFM-UHFFFAOYSA-N	311.319	6.190	50	40	DKGB	
CCCOc1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1Cl	408580315	OGLRZJLCMDLCSA-GZTJUZNOSA-N	311.812	5.501	50	40	DKGB	
CC(C)[C@@H]1CC[C@H](C)C[C@@H]1P(c1ccccc1)c1ccccc1	59911510	BEYDOEXXFGNVRZ-NYVOZVTQSA-N	324.448	5.580	50	40	DKGB	
COc1ccc(/C=C(/C#N)c2cccc(F)c2)c2ccccc12	409394298	YFSYWZNDKPCQOL-WJDWOHSUSA-N	303.336	5.052	50	40	DKGB	
CC1CCC(C(=O)[C@@H](Cl)[C@H](Cl)C2CCCCC2)CC1	1580689	WGQDLWJNXDCIEV-AXVKAWJUSA-N	305.289	5.177	50	40	DKGB	
CC1CCC(C(=O)[C@H](Cl)[C@@H](Cl)C2CCCCC2)CC1	1580690	WGQDLWJNXDCIEV-RIXNLZLZSA-N	305.289	5.177	50	40	DKGB	
N#C/C(=C/c1ccccc1Cl)c1ccc(Br)cc1	33286548	UWDWJLVERVGZRX-LCYFTJDESA-N	318.601	5.167	50	40	DKGB	
Clc1ccc([C@H](c2cccc(Cl)c2)C(Cl)Cl)cc1	8437804	SMFZKOLFXRQOIX-CYBMUJFWSA-N	320.046	5.929	50	40	DKGB	in-vitro
CCc1ccc(CN(CCCl)Cc2ccc(CC)cc2)cc1	95811169	FMZVCNCYRSOHTB-UHFFFAOYSA-N	315.888	5.052	50	40	DKGB	
Cc1cc(/C=C(/C#N)c2ccc(Cl)cc2Cl)cc(C)c1O	6281054	NMEAUFGNCWHMMA-QPEQYQDCSA-N	318.203	5.380	50	40	DKGB	
ClCc1ccccc1-c1nc2cc(Cl)cc(Cl)c2o1	41127362	VNIJQPCGNALTIN-UHFFFAOYSA-N	312.583	5.540	50	40	DKGB	
Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccc(-c2ccccc2)cc1	295231	UEEIGELAXTUKPL-UHFFFAOYSA-N	323.399	5.192	50	40	DKGB	
CC(C)c1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1	3262078	MKPPYUAYRSMHRT-LFIBNONCSA-N	324.811	5.009	50	40	DKGB	
CC(=O)N(/N=N\c1ccc(Cl)cc1)c1ccc(Cl)cc1	104183783	AEAVUGMTIIXRKH-ZCXUNETKSA-N	308.168	5.045	50	40	DKGB	
Cc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1[N+](=O)[O-]	408548302	FXUHQYZUQXWAGB-GRSHGNNSSA-N	314.344	5.121	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccc(F)cc2)o1)c1ccc(Cl)cc1	33319155	OXYZPSYSMJUAKU-PTNGSMBKSA-N	323.754	5.803	50	40	DKGB	
CCCC[C@@H](CC)CC[C@@H](CC(C)C)OC[C@H](O)CCl	4582844	ZPYFPFXQTKLETQ-ZACQAIPSSA-N	306.918	5.014	50	40	DKGB	
C[C@@H](Cl)CN1c2ccccc2Sc2ccc(Cl)cc21	17421125	WMLOGBMMUXVWHK-SNVBAGLBSA-N	310.249	5.570	50	40	DKGB	
N#C/C(=C\c1cc(Cl)c(O)c(Cl)c1)c1ccc(Cl)cc1	408580316	OGNUMPHJHPKUDZ-VZUCSPMQSA-N	324.594	5.417	50	40	DKGB	
N#C/C(=C\c1c(F)cccc1Cl)c1nc2ccccc2s1	4323976	GKUGGDAFLQBURJ-CSKARUKUSA-N	314.772	5.153	50	40	DKGB	
COc1ccc2ccccc2c1/C=C(\C#N)c1cccc(F)c1	409389438	BAPKAUFNWGLGRI-FOWTUZBSSA-N	303.336	5.052	50	40	DKGB	
CCn1c(C)cc(/C=C(/C#N)c2cccc(C(F)(F)F)c2)c1C	409072200	JDOIQNMGNRSMNO-SXGWCWSVSA-N	318.342	5.208	50	40	DKGB	
C[C@H](Cl)C(=O)N1c2ccccc2Sc2ccc(Cl)cc21	3887880	UMMFLCIRPLZWKV-VIFPVBQESA-N	324.232	5.097	50	40	DKGB	
O=C(Cl)CCCc1ccc2ccc3cccc4ccc1c2c34	2562400	BZRMDRDSRVMJDF-UHFFFAOYSA-N	306.792	5.672	50	40	DKGB	in-vitro
CSc1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1	12654959	JSYGSQHUOYJBDI-JLHYYAGUSA-N	308.431	5.082	50	40	DKGB	
O=C(/C=C/c1ccc(Cl)c(Cl)c1)C1CCC(Cl)CC1	1624650	JZKISJQPHBTNKM-KRXBUXKQSA-N	317.643	5.373	50	40	DKGB	
CCCCCCCCCCC[Si](OCC)(OCC)OCC	196820713	BBWMWJONYVGXGQ-UHFFFAOYSA-N	318.574	5.566	50	40	DKGB	
N#C/C(=C/c1cccc(Cl)c1)c1ccc(Cl)cc1Cl	401122	YYCYGDGYGWFOOW-WDZFZDKYSA-N	308.595	5.711	50	40	DKGB	
COc1c(Cl)cc(/C=C(/C#N)c2cccc(F)c2)cc1Cl	4813688	YIAZHIBPRZOUMI-XGICHPGQSA-N	322.166	5.205	50	40	DKGB	
N#C/C(=C\c1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1	5723038	BQUHKIWKXUADCA-RCCKNPSSSA-N	309.368	5.143	50	40	DKGB	
CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC(=O)Cl	256874659	NTBLHFFUSJRJQO-BHVWNTRMSA-N	322.920	6.898	50	40	DKGB	
N#C/C(=C\c1ccc(Cl)cc1)c1cc(-c2ccco2)cs1	4540103	HAKTXBIGFOWLTD-MDWZMJQESA-N	311.793	5.726	50	40	DKGB	
O=C(CCCCCBr)c1ccc(Cl)c(Cl)c1	144953409	MPBOLQQLPAMSLH-UHFFFAOYSA-N	324.045	5.131	50	40	DKGB	
N#C/C(=C\c1c[nH]c2ccccc12)c1ccc(Cl)c(Cl)c1	84742509	WGZVRVQTTHYCKT-KPKJPENVSA-N	313.187	5.539	50	40	DKGB	
NC(=O)N/N=N/[C@H]1CCCCCC/C=C\CCCCCCC1	4664685	XSRDJXVEKQUBST-AIMAZDRCSA-N	308.470	5.032	50	40	DKGB	
COc1c(Cl)cc(/C=C(/C#N)c2ccccc2F)cc1Cl	6735439	MEMQZBQCGTZFQQ-WDZFZDKYSA-N	322.166	5.205	50	40	DKGB	
N#C/C(=C/c1cccn1-c1ccccc1)c1cccc(Cl)c1	408844437	IXUGLAURNTZWKD-SSZFMOIBSA-N	304.780	5.195	50	40	DKGB	
Cc1ccc(/C=C(/C#N)c2nc(-c3ccc(C)c(C)c3)cs2)o1	17053262	RCYBJQHHWVJCKW-SXGWCWSVSA-N	320.417	5.393	50	40	DKGB	
CCCOc1ccc2ccccc2c1/C=C(\C#N)c1ccccc1	409359735	BUPAUASKYKDBLZ-XDJHFCHBSA-N	313.400	5.693	50	40	DKGB	
O=C(NN=C1CCCCCCCCCCC1)c1ccccc1	5370310	UWNCRJMZLFGLPY-UHFFFAOYSA-N	300.446	5.077	50	40	DKGB	
O=C(NN=C1CCCCCCCCCCC1)Nc1ccccc1	169642240	QIDBXQQBGACMTP-UHFFFAOYSA-N	315.461	5.469	50	40	DKGB	
Cc1c(C)c(C)c(C(=O)[C@@H](Cl)c2ccccc2)c(C)c1C	575358831	SSTDDNUMNFBEFN-SFHVURJKSA-N	300.829	5.392	50	40	DKGB	
CSc1ccc(O[Si](C)(C)C(C)(C)C)c(Cl)c1C=O	1536219787	BZSFUCCQNBVKSJ-UHFFFAOYSA-N	316.926	5.258	50	40	DKGB	
CCCCCC(=O)N/N=C/c1c2ccccc2cc2ccccc12	3122924	MIXAWXMBJGUUAV-PXLXIMEGSA-N	318.420	5.023	50	40	DKGB	
N#CC(C#N)=Cc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1	7155018	WVLLYFRPNGTVFJ-UHFFFAOYSA-N	322.673	5.049	50	40	DKGB	
C[C@H](Cl)CN1c2ccccc2Sc2ccc(Cl)cc21	1698065	WMLOGBMMUXVWHK-JTQLQIEISA-N	310.249	5.570	50	40	DKGB	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](Cl)CC[C@@]43C)[C@@H]1CCC2=O	118912433	NCIFGTLACWBWST-HKQXQEGQSA-N	306.877	5.126	50	40	DKGB	
CCCCCCC/C=N/NC(=O)CCCCCCCCCCC	97962842	KEUARCPOFRYWBQ-XUTLUUPISA-N	324.553	6.370	50	40	DKGB	
N#C/C(=C\c1ccc(Sc2ccccc2)o1)c1cccc(F)c1	1056938	CFYZVEOTZOVHSM-NTCAYCPXSA-N	321.376	5.634	50	40	DKGB	
N#C/C(=C\c1c(Cl)cccc1Cl)c1nc2ccccc2o1	5025404	WAZYRPYUJFAGAE-CSKARUKUSA-N	315.159	5.199	50	40	DKGB	
CCOc1ccc(/C=C/C2=CC(=C(C#N)C#N)CC(C)(C)C2)cc1	3246487	ZMOUQNBJWWPQCJ-AATRIKPKSA-N	318.420	5.189	50	40	DKGB	
CCOc1ccc(Cl)cc1/C=C(/C#N)c1cccc(Cl)c1	34860829	BSOJKPLYHDWYRG-ZSOIEALJSA-N	318.203	5.456	50	40	DKGB	
CCOc1cccc(/C=C(\C#N)c2ccc(Cl)cc2Cl)c1	408579683	JOPUJAZMLTVMGL-MDWZMJQESA-N	318.203	5.456	50	40	DKGB	
N#C/C(=C/c1ccc(-c2cccc(F)c2)o1)c1ccc(F)cc1	409017072	DYBAEXKBFBMIHZ-PTNGSMBKSA-N	307.299	5.289	50	40	DKGB	
C[C@H](Cl)CN(C[C@H](C)Cl)c1ccc(-c2ccccc2)cc1	1557980	CEWGQTDKBNVLHK-GJZGRUSLSA-N	322.279	5.415	50	40	DKGB	
C=CCOc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1	408549489	UKRWWUVRJYYWRV-STZFKDTASA-N	311.384	5.469	50	40	DKGB	
CC1(C)Nc2ccc(SC#N)cc2-c2c1ssc2=S	3012563	YORBKZZBAHWDIG-UHFFFAOYSA-N	322.505	5.440	50	40	DKGB	
O=[N+]([O-])c1c(Cl)cc(S(F)(F)(F)(F)F)cc1Cl	97976193	AITUMDBFPHCCQT-UHFFFAOYSA-N	318.050	5.559	50	40	DKGB	
O=C(NN=C1CCCCCCCCCCC1)c1ccccc1F	4610858	KIRSQALQTMXKFG-UHFFFAOYSA-N	318.436	5.216	50	40	DKGB	
N#C/C(=C/c1ccc(Cl)cc1Cl)c1cccc2ccccc12	6496605	BJZPDKLHOVOQFV-GDNBJRDFSA-N	324.210	6.211	50	40	DKGB	
Clc1cc(-c2nc3ccccc3o2)ccc1CBr	41127193	JTHDUFJHIVZPGG-UHFFFAOYSA-N	322.589	5.043	50	40	DKGB	
O=C(c1ccc(Oc2ccccc2)cc1)[C@@H](Cl)c1ccccc1	575359157	VWLZJCJVAJKXJN-IBGZPJMESA-N	322.791	5.642	50	40	DKGB	
O=C(NN=C1CCCCCCCCCCC1)c1cccc(F)c1	4461674	RCPRVODVRYPSDT-UHFFFAOYSA-N	318.436	5.216	50	40	DKGB	
Cc1ccc(-n2c(C)cc(/C=C(\C#N)c3ccccc3)c2C)cc1	4712100	ZEQZMBGBZXVVRN-KGENOOAVSA-N	312.416	5.467	50	40	DKGB	
ClCCCCCCCCCCCCCCCCCCCl	95740511	RWDNVAYFEUJBJV-UHFFFAOYSA-N	323.392	7.706	50	40	DKGB	
Clc1ccc2c(c1)[C@@H]1c3ccccc3[C@@H]2[C@@H](Cl)[C@H]1Cl	104105805	VYFGJDBKZMGNOK-JONQDZQNSA-N	309.623	5.146	50	40	DKGB	
N#CC(C#N)=Cc1ccc(SCc2ccc(Cl)cc2)cc1	1722351	FAFMTCHNAHQNJC-UHFFFAOYSA-N	310.809	5.063	50	40	DKGB	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2ccc(C(C)(C)C)cc2)C1	12404046	JMVHYZIEOHKROT-XENKUQMPSA-N	324.468	5.002	50	40	DKGB	
N#C/C(=C/c1ccc(N2CCCCC2)cc1F)c1ccccc1F	108088510	SRMLIZIOFUGPBO-VBKFSLOCSA-N	324.374	5.019	50	40	DKGB	
Cc1ccc(-c2nc(C(Cl)Cl)c3ccccc3n2)cc1	358378	OYMZSGKOYWWZDC-UHFFFAOYSA-N	303.192	5.081	50	40	DKGB	
CC(C)Oc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1	408549140	PSNJPSVESUZQJH-BKUYFWCQSA-N	313.400	5.691	50	40	DKGB	
CCN(CC)c1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1	495850	NOOQDCRRKCAUKP-LGMDPLHJSA-N	310.828	5.250	50	40	DKGB	
Cc1cc(N2CCCCC2)ccc1/C=C(/C#N)c1ccccc1F	33659988	HBBGWGUJWQIQBQ-JXAWBTAJSA-N	320.411	5.189	50	40	DKGB	
O=C(c1cc(Cl)cc(F)c1Cl)[C@@H](Cl)c1ccccc1	575360979	XLFDKXVVFDQLQJ-LBPRGKRZSA-N	317.574	5.295	50	40	DKGB	
N#C/C=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1	6883211	XPPVFOKMRMWXGV-OWOJBTEDSA-N	322.166	5.248	50	40	DKGB	
Cc1cc(C)c(Cc2cc(CCl)c(C)cc2C)cc1CCl	256027814	DKANBRJQTDFVHC-UHFFFAOYSA-N	321.291	5.989	50	40	DKGB	
O=C(Cl)c1cc(S(F)(F)(F)(F)F)ccc1Cl	97976196	XMMLXMGRNSFITM-UHFFFAOYSA-N	301.063	5.376	50	40	DKGB	
CCOc1ccc(Cl)cc1/C=C(\C#N)c1ccc(Cl)cc1	559369	UORYCKGWBWNRFU-NTEUORMPSA-N	318.203	5.456	50	40	DKGB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](Cl)CC[C@]34C)[C@@H]1CCC2=O	118935661	JBTQLUUOBPYIPP-BNSUEQOYSA-N	308.893	5.206	50	40	DKGB	
N#C/C(=C\c1ccc(-c2ccc(F)cc2)o1)c1cccc(Cl)c1	451366	SQOFWILVJZRLCG-RVDMUPIBSA-N	323.754	5.803	50	40	DKGB	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1nc2ccccc2o1	6942958	SGPQYUZKDFRVJI-YRNVUSSQSA-N	315.159	5.199	50	40	DKGB	
O=CC1=C2OC(c3ccccc3)=CC(c3ccccc3)=C2CCC1	16756488	JKGXMEJGBMAENI-UHFFFAOYSA-N	314.384	5.148	50	40	DKGB	
CCCCCC(=O)N/N=C\c1c2ccccc2cc2ccccc12	4530050	MIXAWXMBJGUUAV-JCMHNJIXSA-N	318.420	5.023	50	40	DKGB	
Cc1cc(C(=O)NN=C2CCCCCCCCCCC2)c(C)o1	5414875	OJJDDFPGQALWBY-UHFFFAOYSA-N	318.461	5.287	50	40	DKGB	
N#C/C(=C/c1cccc2ccccc12)c1cccc2ccccc12	6496632	CKIDLQZQHWJSEZ-HKWRFOASSA-N	305.380	6.057	50	40	DKGB	
COc1ccc(/C=C(/C#N)c2ccc(Cl)c(Cl)c2)cc1	221612264	UDJQEMYFCTVDMO-JYRVWZFOSA-N	304.176	5.066	50	40	DKGB	
C[C@@H](Cl)C(=O)N1c2ccccc2Sc2ccc(Cl)cc21	3887881	UMMFLCIRPLZWKV-SECBINFHSA-N	324.232	5.097	50	40	DKGB	
CCc1ccc(-c2csc(/C(C#N)=C\c3ccc(C)o3)n2)cc1	6356353	PJNIHKOOWIFRRZ-YBEGLDIGSA-N	320.417	5.338	50	40	DKGB	
N#C/C(=C\c1ccc(Sc2ccccc2)o1)c1ccccc1F	615224	QFOXSZHUXOLDAT-WYMLVPIESA-N	321.376	5.634	50	40	DKGB	
COc1ccc2ccccc2c1C(=O)[C@@H](Cl)c1ccccc1	575358223	CQCNLZHBBLZGSY-SFHVURJKSA-N	310.780	5.011	50	40	DKGB	
N#C/C(=C\c1ccc(-c2ccccc2C#N)o1)c1ccc(F)cc1	1050627	PWQREXJNCWJCOM-LFIBNONCSA-N	314.319	5.022	50	40	DKGB	
Cc1[nH]c2ccccc2c1/C=C(\C#N)c1nc2ccccc2s1	5525470	KNYCNCLOERHLCY-JLHYYAGUSA-N	315.401	5.150	50	40	DKGB	
Cc1ccc(C2(c3ccc(C)cc3)[C@@H]3C[C@H]4[C@@H]([C@@H]3Cl)[C@@H]42)cc1	104091211	OTFGRCPCQSFZNM-OMQSBVIBSA-N	308.852	5.093	50	40	DKGB	
COc1cc(C)c(/C=C(\C#N)c2ccc(F)cc2)cc1C(C)C	408843713	AUEBLRYEABWQBK-LICLKQGHSA-N	309.384	5.330	50	40	DKGB	
CC(C)(C)[Si](C)(C)OCCCO[Si](C)(C)C(C)(C)C	195787666	NZXKZNIFNMOTHZ-UHFFFAOYSA-N	304.623	5.420	50	40	DKGB	
C[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)[C@H](Cl)C[C@]4(C)[C@H]3CC[C@]12C	118928050	GGTLRTUUXWHKGB-JOFHOBEJSA-N	322.920	5.452	50	40	DKGB	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@H](Cl)CC[C@@]43C)[C@@H]1CCC2=O	78960098	JBTQLUUOBPYIPP-DNKQKWOHSA-N	308.893	5.206	50	40	DKGB	biogenic
CCCOc1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1OCC	408580735	RLPYTSNXSRDMOD-CPNJWEJPSA-N	321.420	5.247	50	40	DKGB	
N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(F)cc1	568067	XPMHOOZJCXYYEE-RVDMUPIBSA-N	323.754	5.803	50	40	DKGB	
C[Si](C)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1	195752951	OFONNKVNALYXHD-UHFFFAOYSA-N	313.256	5.153	50	40	DKGB	
CC(C)(C)c1ccc(Oc2ccc(CBr)cc2)cc1	95215815	NFBHGPLMRSDFKP-UHFFFAOYSA-N	319.242	5.671	50	40	DKGB	
COc1ccc2c(c1)[C@H](Cl)Cc1cc(Cl)ccc1S2	346800	KMYFMPFRJRMGGO-CYBMUJFWSA-N	311.233	5.336	50	40	DKGB	
N#C/C(=C\C=C\c1ccccc1Cl)c1nc2ccccc2s1	5771238	NBNREOYTFNKGMX-OSICMAOHSA-N	322.820	5.570	50	40	DKGB	
Clc1ccc(-c2nc3cc(CBr)ccc3o2)cc1	216796710	ZNBUBSPDZRHCNW-UHFFFAOYSA-N	322.589	5.043	50	40	DKGB	
CCCC[C@@H](CC)CC[C@H](OC(=O)CSC#N)[C@@H](C)CC	4353184	WYERHXPSJGHOIQ-XHSDSOJGSA-N	313.507	5.155	50	40	DKGB	
ClCCCO[C@@H]1c2ccccc2CSc2ccccc21	2187454	BGLLEZOKLKYPHL-QGZVFWFLSA-N	304.842	5.027	50	40	DKGB	
CCCCCCCCCCCCOc1ccc(C(=O)Cl)cc1	100246128	QTCIJWYCQZVLNL-UHFFFAOYSA-N	324.892	6.365	50	40	DKGB	
Cc1c(/C=C(/C#N)c2ccc(Cl)cc2)c2ccccc2n1C	15013361	VPCDFHLACDOPBR-PTNGSMBKSA-N	306.796	5.204	50	40	DKGB	
CCCCCCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O	95803366	RSPWVGZWUBNLQU-ZPICJPFVSA-N	322.489	5.724	50	40	DKGB	
CC(C)Oc1ccc(/C=C(/C#N)c2ccccc2)c(OC(C)C)c1	409359312	BIJCKKCLFUIARI-UNOMPAQXSA-N	321.420	5.325	50	40	DKGB	
N#C/C(=C/c1ccc(Cl)s1)c1cccc(Br)c1	15229412	SECOZKUKDBXQAW-YFHOEESVSA-N	324.630	5.228	50	40	DKGB	
CCn1cc(/C=C(/C#N)c2ccc3ccccc3c2)c2ccccc21	408547857	AJTMHQLQRLMREX-ZHZULCJRSA-N	322.411	5.879	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccccc2C#N)o1)c1cccc(F)c1	409393609	RGWGOHSJNINYPL-WJDWOHSUSA-N	314.319	5.022	50	40	DKGB	
ClCC12C[C@H]3C[C@@H](C1)CC2(CC(Cl)(Cl)Cl)C3	124740	DPPAUQBFUPVRPE-IXBNRNDTSA-N	302.072	5.182	50	40	DKGB	
N#C/C(=C\c1ccc(-c2cccc(F)c2)o1)c1ccc(Cl)cc1	309093	IWPPIMNHGGTATJ-RVDMUPIBSA-N	323.754	5.803	50	40	DKGB	
COc1ccc(/C=C/C=C(/C#N)c2ccc3ccccc3c2)cc1	408552350	RUYUGGFHOUIYFH-IADTVLOPSA-N	311.384	5.469	50	40	DKGB	
Cc1c(/C=C(\C#N)c2cccc(Cl)c2)c2ccccc2n1C	59248467	QZROABGNMPBAPU-RVDMUPIBSA-N	306.796	5.204	50	40	DKGB	
CN(C)c1ccc(/C=C(/C#N)c2c(Cl)cccc2Cl)cc1	17159556	JXBOVEHPRDQCCG-RAXLEYEMSA-N	317.219	5.124	50	40	DKGB	
N#CC(=C1CCCC1)c1nc(-c2ccc(Cl)cc2)cs1	181849	FZSMTMWLJIFRND-UHFFFAOYSA-N	300.814	5.315	50	40	DKGB	
FS(F)(F)(F)(F)c1ccccc1OCc1ccccc1	97950176	VFLHXFYEGOPNHV-UHFFFAOYSA-N	310.287	5.923	50	40	DKGB	
CCCCCCCCCCCCN(CCCl)CCCl	100933138	BLFNTRFLEAMZHM-UHFFFAOYSA-N	310.353	5.687	50	40	DKGB	
ClC[C@@H](Cl)CCCCCCCC[C@H](Cl)CCl	100131791	KCUBGXUKKHVDMK-RYUDHWBXSA-N	308.120	5.800	50	40	DKGB	
CN(C)c1ccc(/C=C(/C#N)c2ccc(Cl)c(Cl)c2)cc1	16186311	GIZINMJFDXUQRI-ZROIWOOFSA-N	317.219	5.124	50	40	DKGB	
CCCc1ccc(-c2ccc(C(=O)CCCCl)cc2)cc1	575358899	JSNWINFKIOKKDU-UHFFFAOYSA-N	300.829	5.508	50	40	DKGB	
Cc1ccc(-c2csc(C(C#N)=C3CCC(C)CC3)n2)cc1	181856	RNWQDRSKKIWASQ-UHFFFAOYSA-N	308.450	5.606	50	40	DKGB	
Cc1cc(/C=C(\C#N)c2ccccc2)c(C)n1-c1ccc(F)cc1	295210	JLIYQSRBMSULKM-CPNJWEJPSA-N	316.379	5.297	50	40	DKGB	
CC1CCC(C(=O)[C@@H](Cl)[C@@H](Cl)C2CCCCC2)CC1	1580691	WGQDLWJNXDCIEV-MOQPVCNJSA-N	305.289	5.177	50	40	DKGB	
Cc1cc2nc(/C(C#N)=C/c3cccc4ccccc34)[nH]c2cc1C	76539329	JWNZVMAZPAPZJH-LDADJPATSA-N	323.399	5.397	50	40	DKGB	
Cc1ccc(C(=O)/C=C/C2=Cc3cccc(C)c3N[C@@H]2Cl)cc1	23055298	PVGDHMBWMOVBIS-CFGKVWFZSA-N	323.823	5.116	50	40	DKGB	
Clc1cccc(-c2nc3cc(CBr)ccc3o2)c1	216796167	QDLRVQLBTIRZBH-UHFFFAOYSA-N	322.589	5.043	50	40	DKGB	
COc1cccc(/C=C(\C#N)c2ccc(Cl)cc2Cl)c1	408578775	ATDCHHNRJVKEER-KPKJPENVSA-N	304.176	5.066	50	40	DKGB	
CCCOc1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1	5027501	GNVYRVXUYKHUCT-NTCAYCPXSA-N	320.417	5.149	50	40	DKGB	
Cc1cc(/C=C(/C#N)c2ccc3ccccc3c2)c(C)n1C(C)C	6201823	BFKZRZAZQGJHMX-XKZIYDEJSA-N	314.432	5.903	50	40	DKGB	
COc1ccc(/C=C/CCCCO[Si](C)(C)C(C)(C)C)cc1	169807659	OSOIZTJCIZMMPA-PKNBQFBNSA-N	320.549	5.901	50	40	DKGB	
O=C(c1ccccc1-c1ccccc1)[C@H](Cl)c1ccccc1	575357767	PFBRWDNEICQDAR-LJQANCHMSA-N	306.792	5.516	50	40	DKGB	
C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@@H]1CCC2=O	2049238377	NCIFGTLACWBWST-JLZSVDHQSA-N	306.877	5.126	50	40	DKGB	
CN(C)c1ccc(/C=C(\C#N)c2ccc(Cl)cc2)c(Cl)c1	1706659	CQTHYEMRXBEZOO-NTEUORMPSA-N	317.219	5.124	50	40	DKGB	
N#C/C(=C\c1cccc2ccccc12)C(=O)c1cc2ccccc2o1	58732544	HCZNZVOLVOZHDX-LDADJPATSA-N	323.351	5.376	50	40	DKGB	
CC[C@H](C)n1cc(/C=C(/C#N)c2cccc(F)c2)c2ccccc21	409392143	LLPAKVNMGPUDBH-ZCQLHAAUSA-N	318.395	5.816	50	40	DKGB	
c1cc(SSc2cccc3ncccc23)c2cccnc2c1	41097992	HKNBHGASRYZECZ-UHFFFAOYSA-N	320.442	5.582	50	40	DKGB	
N#C/C(=C/c1ccc(N2CCCC2)cc1)c1cccc(Cl)c1	169056869	BVIRYTGAYKZPDV-ATVHPVEESA-N	308.812	5.004	50	40	DKGB	
CCCCCCCC[Si](CCCCCCCC)(OC)OC	196995668	TYXIAHKLJMLPIP-UHFFFAOYSA-N	316.602	6.442	50	40	DKGB	
CCCCCCCCCCCCCCCCOC(=O)CCl	96022791	XQHTWCIWGQDGOI-UHFFFAOYSA-N	318.929	6.250	50	40	DKGB	
ClCCN1c2ccccc2Sc2ccc3ccccc3c21	1690557	RLDJEUMCYMHPDN-UHFFFAOYSA-N	311.837	5.681	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1	1706652	AJXMIAVCEVDVLB-ZHZULCJRSA-N	315.803	6.071	50	40	DKGB	
O=C(c1ccccc1-c1ccccc1)[C@@H](Cl)c1ccccc1	575357765	PFBRWDNEICQDAR-IBGZPJMESA-N	306.792	5.516	50	40	DKGB	
N#CC(/N=N/c1ccc(Cl)cc1)=C(\O)c1ccccc1Cl	100714970	UUNKGPBNQNAUPQ-GQAAWUEQSA-N	318.163	5.527	50	40	DKGB	
CCCCCC[C@H](CCC(=O)OC)O[Si](C)(C)C(C)(C)C	1857794458	HOIDUCBIRJZKMP-OAHLLOKOSA-N	316.558	5.300	50	40	DKGB	
CSc1ccc(/C=C(/C#N)c2nc3ccccc3s2)cc1	4616919	JSYGSQHUOYJBDI-RAXLEYEMSA-N	308.431	5.082	50	40	DKGB	
N#C/C(=C/c1cccc(Cl)c1Cl)c1cccc2ccccc12	6496626	SKGXXMFKQWJGMT-PTNGSMBKSA-N	324.210	6.211	50	40	DKGB	
CCCCCCCCCCCCS/C(=C\C#N)C(C)(C)O	103005708	SUYUACVXPFXQEO-VKAVYKQESA-N	311.535	5.819	50	40	DKGB	
ClCc1nc(-c2ccccc2Cl)c2cc(Cl)ccc2n1	12788628	DHLKCBIFWYTBBY-UHFFFAOYSA-N	323.610	5.342	50	40	DKGB	
Cc1ccc(S(F)(F)(F)(F)F)cc1CBr	97949989	GQWITWAQAPQUDN-UHFFFAOYSA-N	311.113	5.547	50	40	DKGB	
CC[C@@H](C)n1cc(/C=C(/C#N)c2cccc(F)c2)c2ccccc21	409392142	LLPAKVNMGPUDBH-QJISPJEISA-N	318.395	5.816	50	40	DKGB	
CCCCC/C=C/C=C\[C@H](CCCCCCCC(=O)O)OO	85548317	JGUNZIWGNMQSBM-FGHHIYCJSA-N	312.450	5.353	50	40	DKGB	
FS(F)(F)(F)(F)c1ccc(O[C@H]2CCCCO2)cc1	100043573	ICRKMKDGUIUYTO-NSHDSACASA-N	304.280	5.249	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccccc1F	35153253	OTPNLKCABZMPLO-KAMYIIQDSA-N	323.754	5.803	50	40	DKGB	
N#C/C(=C/c1ccccc1OCc1ccccc1)c1ccccc1	409366841	ZFOAZIAQBZGIJY-QNGOZBTKSA-N	311.384	5.330	50	40	DKGB	
COc1ccc2c(c1)N(C[C@H](C)CCl)c1ccccc1S2	5141529	RGVWJLFRRZKPRE-GFCCVEGCSA-N	319.857	5.173	50	40	DKGB	in-vitro
N#C/C(=C\c1ccc(F)cc1)c1nc2cc(Cl)ccc2s1	12863872	XKDNRGCUQYHURH-YRNVUSSQSA-N	314.772	5.153	50	40	DKGB	
O=C(Cl)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1	16385135	KGQRIOXSDTZVSB-ZZXKWVIFSA-N	301.556	5.032	50	40	DKGB	
ClCc1cccc(-c2nc3cc(-c4ccccc4)ccc3o2)c1	41127383	FIXBGLRKKXTUNV-UHFFFAOYSA-N	319.791	5.901	50	40	DKGB	
CCCCCCc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	575357303	ABVWUSLOTNOWKY-IBGZPJMESA-N	314.856	5.972	50	40	DKGB	
CC1(C)C[C@](C)(c2ccccc2)c2cc(N=C=S)ccc2N1	2299556	LOZMORPWPJDELL-LJQANCHMSA-N	308.450	5.321	50	40	DKGB	
O=C(CCCCCBr)c1c(Cl)cccc1Cl	309584113	URAGYUGFOXOBRK-UHFFFAOYSA-N	324.045	5.131	50	40	DKGB	
CCCCCCCCCCCCCCS(=O)(=O)CCCl	104158680	HGNUUSLRYJYHMK-UHFFFAOYSA-N	324.958	5.341	50	40	DKGB	
N#C/C(=C/c1cccn1-c1ccc(Cl)cc1)c1ccccc1F	33737639	QDTDNWGPHRWWFN-OWBHPGMISA-N	322.770	5.334	50	40	DKGB	
CC1=CC(C)(C)N(C)c2ccc(/C=C(\C#N)c3ccccc3)cc21	208448605	PMOORNILRYDAON-XDHOZWIPSA-N	314.432	5.382	50	40	DKGB	
Cc1cccc(-n2c(C)cc(/C=C(\C#N)c3ccccc3)c2C)c1	408760561	AUSBAYONJVTDQB-KGENOOAVSA-N	312.416	5.467	50	40	DKGB	
O=C(c1ccc(F)c(C(F)(F)F)c1)[C@@H](Cl)c1ccccc1	212097871	BDJJEODVSCANTA-ZDUSSCGKSA-N	316.681	5.007	50	40	DKGB	
O=C(Cl)c1cc(-c2ccc3ccccc3c2)nc2ccccc12	6342803	QQVNQJVQLMITMR-UHFFFAOYSA-N	317.775	5.434	50	40	DKGB	
N#C/C(=C\c1c(F)cccc1Cl)c1cccc2ccccc12	6496556	YUYQPOGNHKQAEI-SDNWHVSQSA-N	307.755	5.696	50	40	DKGB	
CN(C)c1ccc(/C=C(/C#N)c2ccc(Cl)cc2)c(Cl)c1	17003647	CQTHYEMRXBEZOO-ZROIWOOFSA-N	317.219	5.124	50	40	DKGB	
ClCCCN1c2ccccc2CCc2ccc(Cl)cc21	22054326	RNNFGZMVJGWTEY-UHFFFAOYSA-N	306.236	5.206	50	40	DKGB	in-vitro
N#C/C(=C/c1ccc(Sc2ccccc2)o1)c1ccc(F)cc1	408765854	QXKXOCAAIDYGCE-QINSGFPZSA-N	321.376	5.634	50	40	DKGB	
N#C/C(=C/c1ccc(N2CCCCC2)c(F)c1)c1cccc(F)c1	409390055	DJPKNPYTBSRNHL-BOPFTXTBSA-N	324.374	5.019	50	40	DKGB	
Clc1ccc([C@@H](c2cccc(Cl)c2)C(Cl)Cl)cc1	1713476	SMFZKOLFXRQOIX-ZDUSSCGKSA-N	320.046	5.929	50	40	DKGB	in-vitro
N#C/C(=C\c1ccc(-c2ccc(F)c(Cl)c2)o1)c1ccccc1	408604091	SISNDEXYGZIKJK-XNTDXEJSSA-N	323.754	5.803	50	40	DKGB	
N#C/C(=C/c1cccc(Oc2ccccc2)c1)c1ccccc1F	6475679	GBYAIBPAJGLGHC-LGMDPLHJSA-N	315.347	5.682	50	40	DKGB	
Cc1ccc(C2(c3ccc(C)cc3)[C@@H]3C[C@@H]4[C@@H]([C@@H]3Cl)[C@@H]42)cc1	104091218	OTFGRCPCQSFZNM-LASHMREHSA-N	308.852	5.093	50	40	DKGB	
Cc1ccccc1C(=O)NN=C1CCCCCCCCCCC1	4803488	TXVZTAJGPPYFCL-UHFFFAOYSA-N	314.473	5.386	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C\c3cccc(C)c3)n2)cc1	6477760	IHTBNRHKJIZEAQ-WQRHYEAKSA-N	316.429	5.491	50	40	DKGB	
COc1ccc2ccccc2c1/C=C(\C#N)c1cccc(Cl)c1	408598913	KZGFEDUOVIKEMW-FOWTUZBSSA-N	319.791	5.566	50	40	DKGB	
N#C/C(=C(/c1ccccc1)c1ccccn1)c1ccc(Cl)cc1	4706936	DTMPHIBDOAJNRF-CZIZESTLSA-N	316.791	5.218	50	40	DKGB	
Cc1cc(/C=C(\C#N)c2nc3ccccc3s2)c(C)n1C1CC1	12818052	SLFSOOXLRDMLFB-XNTDXEJSSA-N	319.433	5.114	50	40	DKGB	
O=C(c1ccc(F)cc1C(F)(F)F)[C@@H](Cl)c1ccccc1	575361327	XEMZIGALBHOWIL-ZDUSSCGKSA-N	316.681	5.007	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccccc2)o1)c1ccc2ccccc2c1	408553475	ZKHANZDRDPFBFH-QNGOZBTKSA-N	321.379	6.164	50	40	DKGB	
C[C@]12CC[C@H](Cl)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12	2049238376	NCIFGTLACWBWST-DTZQYVILSA-N	306.877	5.126	50	40	DKGB	
N#C/C(=C/c1cccn1-c1ccc(Cl)cc1)c1ccccc1	13286039	CIQJNCYGAAAPMY-SSZFMOIBSA-N	304.780	5.195	50	40	DKGB	
CCCCCC[C@H](CCC(=O)O)O[Si](C)(C)C(C)(C)C	196114506	BASNKROOKUWGEM-CQSZACIVSA-N	302.531	5.212	50	40	DKGB	
N#C/C(=C/c1cccc(Cl)c1)c1ccc(Cl)c(Cl)c1	408588973	XNXGISOVXWGOHO-SDQBBNPISA-N	308.595	5.711	50	40	DKGB	
Cc1ccc2c(O[Si](C(C)C)(C(C)C)C(C)C)cccc2c1	1857794474	JQPIUIMGJAJNMK-UHFFFAOYSA-N	314.545	6.703	50	40	DKGB	
Cc1ccc(/C=C(/C#N)c2nc(-c3ccc(C)cc3)cs2)cc1	13615794	OTWZORITUSSEDV-WQRHYEAKSA-N	316.429	5.491	50	40	DKGB	
CCCOc1ccc(Cl)cc1/C=C(\C#N)c1ccc(C)cc1	408581100	ULFVSNBZTCNJHI-GZTJUZNOSA-N	311.812	5.501	50	40	DKGB	
O=C(Cl)c1cc(-c2cccc3ccccc23)nc2ccccc12	6342580	VLPKUYVBSUFSPD-UHFFFAOYSA-N	317.775	5.434	50	40	DKGB	
BrCCCCCCCCCCOc1ccccc1	2579104	MOVSYEFBMVBKHT-UHFFFAOYSA-N	313.279	5.581	50	40	DKGB	
Cc1c(C(=O)[C@H](Cl)c2ccccc2)cccc1-c1ccccc1	575358291	FNYCCJLHLLPWST-HXUWFJFHSA-N	320.819	5.825	50	40	DKGB	
CC(C)[C@@H](Cl)CC/C(CBr)=C(\Cl)CCl	73335192	RKFUUOCSKVSRRP-WKMLFNHBSA-N	322.501	5.157	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C/c3cccc(C)c3)n2)cc1	8237539	IHTBNRHKJIZEAQ-WOJGMQOQSA-N	316.429	5.491	50	40	DKGB	
N#C/C(=C/c1ccccc1Cl)c1ccc(Cl)c(Cl)c1	408586080	KYDAWCWPWGUZMY-GHXNOFRVSA-N	308.595	5.711	50	40	DKGB	
N#C/C(=C/c1cccc(C(F)(F)F)c1)c1cccc2ccccc12	6496618	WRXCQBFPMCXRJT-WJDWOHSUSA-N	323.317	5.923	50	40	DKGB	
N#C/C(=C/Nc1ccc(Oc2ccccc2)cc1)c1ccsc1	100329329	LVHVZUJLVMSYKT-SSZFMOIBSA-N	318.401	5.517	50	40	DKGB	
CCOc1ccc2ccccc2c1/C=C(/C#N)c1cccc(F)c1	409390226	DQSOGPBOAWTKKW-LGMDPLHJSA-N	317.363	5.442	50	40	DKGB	
CCCc1ccc(C(=O)/C(C#N)=C\c2ccc(Cl)cc2)cc1	33410903	LPCKWJKPVNFXKL-ATVHPVEESA-N	309.796	5.082	50	40	DKGB	
Cc1cccc(N[P@@](=O)(Cl)C(Cl)(Cl)Cl)c1	102130264	DOVRTJKVKUFVON-HNNXBMFYSA-N	306.944	5.167	50	40	DKGB	
N#C/C(=C/c1ccc(-c2cccc(Cl)c2)o1)c1ccccc1	33284259	ZAJGDONIAFOOPW-VBKFSLOCSA-N	305.764	5.664	50	40	DKGB	
CC(C)c1ccc(/C=C(/C#N)c2nc3ccccc3s2)cc1	16575721	VQPQQCGFGIYLFE-WJDWOHSUSA-N	304.418	5.484	50	40	DKGB	
CC(C)[C@@H](Cl)CC/C(CBr)=C(/Cl)CCl	104311022	RKFUUOCSKVSRRP-CUQRQBARSA-N	322.501	5.157	50	40	DKGB	
O=C(c1ccc(F)c(C(F)(F)F)c1)[C@H](Cl)c1ccccc1	212097941	BDJJEODVSCANTA-CYBMUJFWSA-N	316.681	5.007	50	40	DKGB	
N#C/C(=C\c1ccco1)c1nc(-c2cccc(Cl)c2)cs1	5568798	LCORESUHIJAXPM-XYOKQWHBSA-N	312.781	5.121	50	40	DKGB	
CCCCCc1ccc(C(=O)CCCCBr)cc1	575359031	OXKSUNZXTNNVCZ-UHFFFAOYSA-N	311.263	5.167	50	40	DKGB	
COc1ccc2c(c1)N(C[C@@H](C)CCl)c1ccccc1S2	5141717	RGVWJLFRRZKPRE-LBPRGKRZSA-N	319.857	5.173	50	40	DKGB	in-vitro
CCCCCCCCCCCCC[C@H](CCl)NC(C)=O	100933455	AFDIFRYBYUZRCP-QGZVFWFLSA-N	303.918	5.431	50	40	DKGB	
CC(C)n1cc(/C=C(/C#N)c2cccc(F)c2)c2ccccc21	409391906	KFQONBXIUFENKG-YBEGLDIGSA-N	304.368	5.425	50	40	DKGB	
Clc1ccc2c(c1)C(Br)c1cc(Cl)ccc1-2	1580941	DWYHJABGCSCCMW-UHFFFAOYSA-N	314.009	5.458	50	40	DKGB	
CC(C)Cc1ccc(C(=O)CCCCCBr)cc1	575357557	QQNJIEWMWMMAEZ-UHFFFAOYSA-N	311.263	5.023	50	40	DKGB	
[N-]=[N+]=Nc1ccccc1SSc1ccccc1N=[N+]=[N-]	71255621	GZACQPXRJAXQDG-UHFFFAOYSA-N	300.372	6.370	50	40	DKGB	
CCOc1ccc(/C=C(\C#N)c2ccc(Cl)cc2Cl)cc1	408580740	RMLJBNNITOYPNK-UKTHLTGXSA-N	318.203	5.456	50	40	DKGB	
COc1c(Cl)cc(Cl)cc1/C=C(\C#N)c1ccccc1	409047197	NRBWMENXAFPDDW-NTUHNPAUSA-N	304.176	5.066	50	40	DKGB	
CN(C)c1ccc(/C=C(\C#N)c2ccc(Cl)cc2Cl)cc1	480574	LWBGKJOYHCMJTA-UKTHLTGXSA-N	317.219	5.124	50	40	DKGB	
CCCCCCCCC[C@H](Cl)CC(Cl)(Cl)Cl	2539146	ICCCQTWYYJJJDL-NSHDSACASA-N	308.120	6.495	50	40	DKGB	
Cc1cc(C)c(CBr)c(OCC2CCCCC2)c1	96526285	SWHKIMBXLNRURC-UHFFFAOYSA-N	311.263	5.157	50	40	DKGB	
CCCCCCCCCCCC[C@@H](CCl)OCCCl	100924688	MPWIGNLKLVLXCY-INIZCTEOSA-N	311.337	6.160	50	40	DKGB	
N#C/C(=C/c1ccc(Sc2ccccc2)o1)c1ccccc1	4504403	HOJKRPXFDOQIKC-SSZFMOIBSA-N	303.386	5.495	50	40	DKGB	
O=C(c1cc(F)cc(C(F)(F)F)c1)[C@@H](Cl)c1ccccc1	575360825	IZRBSUJDXKXBHQ-ZDUSSCGKSA-N	316.681	5.007	50	40	DKGB	
COc1ccc2c(c1)[C@@H](Cl)Cc1cc(Cl)ccc1S2	2187505	KMYFMPFRJRMGGO-ZDUSSCGKSA-N	311.233	5.336	50	40	DKGB	
O=C([C@H](Cl)c1ccccc1)n1c2ccccc2c2ccccc21	6241972	BJSUEMXAMPBHAT-LJQANCHMSA-N	319.791	5.415	50	40	DKGB	
CCOc1c(Cl)cc(Cl)cc1/C=C(\C#N)c1ccccc1	409045103	FCKGNXQYLYEPLX-RIYZIHGNSA-N	318.203	5.456	50	40	DKGB	
CCCCc1ccc(C(=O)CCCCCBr)cc1	575357872	YJCJJROXROJMKS-UHFFFAOYSA-N	311.263	5.167	50	40	DKGB	
CCCC[C@@H](CC)CC[C@@H](OC(=O)CSC#N)[C@@H](C)CC	4353186	WYERHXPSJGHOIQ-ARFHVFGLSA-N	313.507	5.155	50	40	DKGB	
C[C@@H]1CC(C)(C)N(C)c2ccc(/C=C(\C#N)c3ccccc3)cc21	208202334	ACOAFNUJXYCKKB-PUMYGXPMSA-N	316.448	5.473	50	40	DKGB	
Cc1cc(/C=C(/C#N)c2ccccc2F)c(C)n1-c1ccccc1	15013729	IQGGTJJNERESIN-AQTBWJFISA-N	316.379	5.297	50	40	DKGB	
CCCCCCCCCCCCC[C@@H](Br)C(=O)O	100060160	MUXQOFXMCVOPPW-CQSZACIVSA-N	321.299	5.536	50	40	DKGB	
ClCCOC(c1ccc(Cl)cc1)c1ccc(Cl)cc1	1724594	MOACHUYFVYEKBB-UHFFFAOYSA-N	315.627	5.338	50	40	DKGB	
ClCCCCCCCCCCCCCCCCCCl	139011703	GCLYDAIMMARTPI-UHFFFAOYSA-N	309.365	7.316	50	40	DKGB	
Cc1ccc(-c2ccc(/C=C(/C#N)c3ccccc3)o2)cc1Cl	409365442	QUKHWHNLJMTHNG-BOPFTXTBSA-N	319.791	5.973	50	40	DKGB	
CC(C)c1cc(/C=C(\C#N)c2ccc(F)cc2)cc(C(C)C)c1O	408856418	JXFNSXYEYUUOOJ-RQZCQDPDSA-N	323.411	5.842	50	40	DKGB	
CCCCCCCCCCCC(=O)N/N=C/[C@@H](CC)CCCC	97962837	KBACMFVOAOOPNS-PMIVHWTLSA-N	324.553	6.226	50	40	DKGB	
ClCCN(CCCl)c1ccc(/N=N\c2ccccc2)cc1	104184654	XZWPPGBKMFWNGY-VXPUYCOJSA-N	322.239	5.386	50	40	DKGB	
C=CCCCCCCCCC(=O)N/N=C(/C)c1ccc(C)cc1	17023987	MYHXILGXJAOBQC-UZYVYHOESA-N	314.473	5.142	50	40	DKGB	
Cc1ccc(C(c2ccc(C)o2)c2ccccc2N=C=S)o1	4267984	VMVIYPCREZZLQU-UHFFFAOYSA-N	309.390	5.404	50	40	DKGB	biogenic
CC(C)[Si](Oc1ccc(F)c(F)c1F)(C(C)C)C(C)C	219796633	JDFGKHDUHUDHAI-UHFFFAOYSA-N	304.428	5.658	50	40	DKGB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](Cl)CC[C@]34C)[C@@H]1CCC2=O	118935660	JBTQLUUOBPYIPP-XRJZGPCZSA-N	308.893	5.206	50	40	DKGB	
N#CS[C@@H](Cc1cc(Cl)ccc1Cl)c1ccccc1	3071338	RYKARBNGJVHWIL-HNNXBMFYSA-N	308.233	5.491	50	40	DKGB	
O=C(c1cccc(F)c1C(F)(F)F)[C@H](Cl)c1ccccc1	575360150	FUGGNGULHDVBNN-CYBMUJFWSA-N	316.681	5.007	50	40	DKGB	
N#CC(=C1Nc2ccccc2N1)c1sc2ccccc2c1Cl	265398	BUGCQVVEPUPGMI-UHFFFAOYSA-N	323.808	5.284	50	40	DKGB	
CCCCCCCCCCCC[C@H](Br)C(=O)OC	72400044	NTDPLPAGWMERRU-AWEZNQCLSA-N	321.299	5.234	50	40	DKGB	in-vitro
N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)c1ccc(F)cc1	137455	DMFPNTHNFTUADH-SDNWHVSQSA-N	323.754	5.803	50	40	DKGB	
N#C/C=C/c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1	33748260	QDGRMCDNOPPLQG-OWOJBTEDSA-N	304.176	5.109	50	40	DKGB	
O=C(c1ccc(-c2ccccc2)cc1)[C@@H](Cl)c1ccccc1	575357831	VBQMSQNJKMKOKX-IBGZPJMESA-N	306.792	5.516	50	40	DKGB	
CCCCc1ccc(NC(=O)c2ccc(CCl)cc2)cc1	36963464	NPUCGZKSOOIAQF-UHFFFAOYSA-N	301.817	5.020	50	40	DKGB	
CCOc1cc(C)c(/C=C(/C#N)c2cccc(F)c2)cc1C(C)C	409393900	SYEKIHLTNRUOIX-ZDLGFXPLSA-N	323.411	5.720	50	40	DKGB	
N#C/C(=C/c1ccc(Cl)cc1)c1nc(-c2ccccc2)cs1	13408233	DGYIXQYTFLVTQV-GDNBJRDFSA-N	322.820	5.528	50	40	DKGB	
CCCCCc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	575359203	ZGUGOBKJZFVXHQ-GOSISDBHSA-N	300.829	5.582	50	40	DKGB	
Cc1c(C(=O)C(C)(C)CCl)sc2ccc(Cl)cc12	575362277	RMPIGKFPKPZGNV-UHFFFAOYSA-N	301.238	5.311	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccc(C#N)cc2)o1)c1cccc(F)c1	409390436	FJTHHPBHPYLPEJ-BOPFTXTBSA-N	314.319	5.022	50	40	DKGB	
C[C@@H](Cl)CN(C[C@@H](C)Cl)c1ccc(-c2ccccc2)cc1	1557979	CEWGQTDKBNVLHK-HUUCEWRRSA-N	322.279	5.415	50	40	DKGB	
N#C/C(=C\c1ccc(F)cc1)c1nc(-c2cccs2)cs1	4795591	FKYKNLCRPMHDKL-XYOKQWHBSA-N	312.394	5.075	50	40	DKGB	
CCCCNC(C)(C)[C@H](SS)c1ccc(Cl)cc1	31719520	LJDAXRHNEVZJHG-CYBMUJFWSA-N	303.924	5.127	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccccc1	33286387	MEIGSSIPLMKNOL-VBKFSLOCSA-N	305.764	5.664	50	40	DKGB	
Cc1csc(/C(C#N)=C\c2ccc(-c3ccccc3)cc2)n1	97996078	KOHKLSALEZCSMK-WQRHYEAKSA-N	302.402	5.183	50	40	DKGB	
ClCc1ccc(-c2nc3cc(Cl)ccc3o2)cc1Cl	41127372	UQKOZGXBVYDOMR-UHFFFAOYSA-N	312.583	5.540	50	40	DKGB	
N#C/C(=C/c1ccc(Cl)cc1)c1ccc(Br)cc1	33285670	DVXJXFQSYBOIGH-LCYFTJDESA-N	318.601	5.167	50	40	DKGB	
N#C/C(=C/c1cccc(Oc2ccccc2)c1)c1cccc(F)c1	409394058	VBEQUIBZOQKPLP-PDGQHHTCSA-N	315.347	5.682	50	40	DKGB	
C[C@H](Br)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	68590903	JSJHYPQTIIFNIO-YFKPBYRVSA-N	321.058	5.180	50	40	DKGB	
N#C/C(=C\c1ccccc1F)c1nc2cc(Cl)ccc2s1	12907981	PTDGNEFDMBRMCB-YRNVUSSQSA-N	314.772	5.153	50	40	DKGB	
CCCCC[C@@H](/C=C/C=C/C/C=C/CCCCC(=O)O)OO	103651537	LYFGXCQTRBQQMX-LOVKNZMYSA-N	310.434	5.129	50	40	DKGB	
CCn1c2ccccc2c2cc(/C=C(\C#N)c3ccccn3)ccc21	6339584	HAFVUZAJVLPRNP-GHRIWEEISA-N	323.399	5.274	50	40	DKGB	
Cc1cc(/C=C(/C#N)c2ccc(Cl)cc2)c(C)n1C1CCCC1	408781514	TYPOCDDXGHIBAM-PDGQHHTCSA-N	324.855	5.938	50	40	DKGB	
CCCCCCCCCCCCCCOC(=O)CSC#N	100310520	NYWYNCUSSBTUQE-UHFFFAOYSA-N	313.507	5.445	50	40	DKGB	
Cc1cccc(N[P@](=O)(Cl)C(Cl)(Cl)Cl)c1	102130259	DOVRTJKVKUFVON-OAHLLOKOSA-N	306.944	5.167	50	40	DKGB	
N#C/C(=C(\c1ccccc1)c1ccccn1)c1ccc(Cl)cc1	17312420	DTMPHIBDOAJNRF-ZZEZOPTASA-N	316.791	5.218	50	40	DKGB	in-vitro
O=C(c1ccc(Oc2ccccc2)cc1)[C@H](Cl)c1ccccc1	575359159	VWLZJCJVAJKXJN-LJQANCHMSA-N	322.791	5.642	50	40	DKGB	
CCCCCCCCCC[C@@H](Cl)CC(Cl)(Cl)Cl	103656537	IWNXCNIVGYYYPW-GFCCVEGCSA-N	322.147	6.885	50	40	DKGB	
O=C(c1ccc(-c2ccccc2)cc1)[C@H](Cl)c1ccccc1	575357832	VBQMSQNJKMKOKX-LJQANCHMSA-N	306.792	5.516	50	40	DKGB	
N#C/C(=C/c1c2ccccc2cc2ccccc12)c1ccccc1	409362213	IKPRRPOLWQGCKH-HKWRFOASSA-N	305.380	6.057	50	40	DKGB	
Cc1ccc(C(=O)CCCCCBr)c2ccccc12	575358719	PAGVKIIVIOYLPY-UHFFFAOYSA-N	319.242	5.286	50	40	DKGB	
COc1ccccc1/C=C(/C#N)c1ccc(Cl)c(Cl)c1	408588470	WJLHZBDGIOXMDE-JYRVWZFOSA-N	304.176	5.066	50	40	DKGB	
CCCCCCCCCCCCCCCCCC(=O)OO	59657769	SHBUUTHKGIVMJT-UHFFFAOYSA-N	300.483	6.264	50	40	DKGB	
O=C(c1ccc(-c2ccccc2)c(F)c1)[C@H](Cl)c1ccccc1	575357771	WMTHOUQCEZSOOC-LJQANCHMSA-N	324.782	5.656	50	40	DKGB	
CCCCCCCCCC(=O)N/N=C\c1cccc2ccccc12	104164015	LPRUXNFKNKSISB-XLNRJJMWSA-N	324.468	5.431	50	40	DKGB	
CCCCCCCCC[C@@H](Cl)CC(Cl)(Cl)Cl	103655247	ICCCQTWYYJJJDL-LLVKDONJSA-N	308.120	6.495	50	40	DKGB	
O=C(CCCCCBr)c1cccc(Cl)c1Cl	144425197	XPVGUYSXYRKYAJ-UHFFFAOYSA-N	324.045	5.131	50	40	DKGB	
CCCNC(C)(C)[C@@H](SS)c1ccc(C(F)(F)F)cc1	31719645	JFFDEGCLZDJALJ-LBPRGKRZSA-N	323.449	5.103	50	40	DKGB	
Cc1cc(C(=O)CCCCCBr)cc(C)c1Cl	575357727	NJZBKPQPCOFZOX-UHFFFAOYSA-N	317.654	5.095	50	40	DKGB	
CCCCC/C=C/C=C/[C@H](CCCCCCCC(=O)O)OO	59816901	JGUNZIWGNMQSBM-RUDINFOGSA-N	312.450	5.353	50	40	DKGB	
CCCCCCCCCCCCOC(=O)[C@H](C)Br	100621961	RXTSHIDRCASANN-AWEZNQCLSA-N	321.299	5.234	50	40	DKGB	
CCCCCc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	575359209	ZGUGOBKJZFVXHQ-SFHVURJKSA-N	300.829	5.582	50	40	DKGB	
Clc1ccc(CSSCc2ccc(Cl)cc2)cc1	1732149	ANYQNNLRPAIVBO-UHFFFAOYSA-N	315.290	6.075	50	40	DKGB	
N#C/C(=C/c1ccc(C(F)(F)F)cc1)c1ccc2ccccc2c1	108259312	CFQSJVJYLMSRHB-WQRHYEAKSA-N	323.317	5.923	50	40	DKGB	
Cc1cccc(C(=O)NN=C2CCCCCCCCCCC2)c1	5619459	GVGAABAMVZXDAO-UHFFFAOYSA-N	314.473	5.386	50	40	DKGB	
N#C/C(=C/c1ccc(N2CCCC2)cc1)c1ccc2ccccc2c1	33734024	GNZPMGUXUKVKMI-JCMHNJIXSA-N	324.427	5.504	50	40	DKGB	
O=C(Cl)/C=C/c1cccc(OCc2cccc3ccccc23)c1	217706429	XYABHALNSUIERN-VAWYXSNFSA-N	322.791	5.197	50	40	DKGB	
Cc1c(C(=O)[C@@H](Cl)c2ccccc2)cccc1C(F)(F)F	575360560	IXQLTNZAOZANFZ-AWEZNQCLSA-N	312.718	5.177	50	40	DKGB	
CCOc1ccc2ccccc2c1/C=C(/C#N)c1ccccc1F	33668706	VIFOUPBHIZXXHJ-SSZFMOIBSA-N	317.363	5.442	50	40	DKGB	
CCCCCCCCCCCC(=O)N/N=C/[C@H](CC)CCCC	97962838	KBACMFVOAOOPNS-AZZGVMCLSA-N	324.553	6.226	50	40	DKGB	
FS(F)(F)(F)(F)c1ccc(O[C@@H]2CCCCO2)cc1	100043571	ICRKMKDGUIUYTO-LLVKDONJSA-N	304.280	5.249	50	40	DKGB	
CSC1=C(C#N)C2(CCCCC2)C2=C(O)CC(C)(C)CC2=N1	103521688	XPLYQNRGOHXMMI-UHFFFAOYSA-N	316.470	5.122	50	40	DKGB	
Cc1cccc(C)c1OP(=O)(Cl)Oc1c(C)cccc1C	100024738	WXCXJSOCIOHPLT-UHFFFAOYSA-N	324.744	5.725	50	40	DKGB	in-vitro
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](Cl)CC[C@@]43C)[C@@H]1CCC2=O	118918655	JBTQLUUOBPYIPP-HLUDHZFRSA-N	308.893	5.206	50	40	DKGB	
N#C/C(=C/c1cccc(OCc2ccccc2)c1)c1ccccc1	409363957	MQLQUWIGSOXJJV-STZFKDTASA-N	311.384	5.330	50	40	DKGB	
N#C/C(=C\c1cccn1-c1ccccc1F)c1ccc(Cl)cc1	15013634	WSXUSFGHZLYRCY-NTCAYCPXSA-N	322.770	5.334	50	40	DKGB	
ClCc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1	41127359	NVOZFGSOAZBNKB-UHFFFAOYSA-N	312.583	5.540	50	40	DKGB	
N#C/C(=C/c1ccc(Cl)s1)c1cccc(C(F)(F)F)c1	408964991	FHNCWBOVJJBREE-YFHOEESVSA-N	313.731	5.484	50	40	DKGB	
Cc1csc(/C(C#N)=C\c2ccc(Cc3ccccc3)s2)n1	6925365	PGTIRGFEMLEBGI-GDNBJRDFSA-N	322.458	5.168	50	40	DKGB	
CCCCCCCCN(CCCCCCCC)C(=O)CCl	104175158	ASYPQLBYSSYEBE-UHFFFAOYSA-N	317.945	5.775	50	40	DKGB	
CCOc1ccc(/C=C(/C#N)c2cccc(Cl)c2)cc1Cl	408781418	AAVWSPYLLOBNDT-ZSOIEALJSA-N	318.203	5.456	50	40	DKGB	
CC(C)(C)OC(=O)CCCCCCCCCCBr	38229749	DIESFLMSMKQGRI-UHFFFAOYSA-N	321.299	5.234	50	40	DKGB	
CCOc1ccc2ccccc2c1/C=C(\C#N)c1cccc(C#N)c1	408566104	DHPOSZIZTIXGBQ-CPNJWEJPSA-N	324.383	5.174	50	40	DKGB	
C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@H]1CCC2=O	2049238378	NCIFGTLACWBWST-VNTOXUBHSA-N	306.877	5.126	50	40	DKGB	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1P(c1ccccc1)c1ccccc1	2560412	BEYDOEXXFGNVRZ-BWAGFHJFSA-N	324.448	5.580	50	40	DKGB	
COc1ccccc1/C=C(\C#N)c1ccc(Cl)cc1Cl	408579377	GLUCCOPLNLMUBV-XYOKQWHBSA-N	304.176	5.066	50	40	DKGB	
O=C(/C=C\c1ccc(Cl)c(Cl)c1)C1CCC(Cl)CC1	17197321	JZKISJQPHBTNKM-WAPJZHGLSA-N	317.643	5.373	50	40	DKGB	
O=C(c1ccc(-c2ccccc2)c(F)c1)[C@@H](Cl)c1ccccc1	575357766	WMTHOUQCEZSOOC-IBGZPJMESA-N	324.782	5.656	50	40	DKGB	
Cc1cc(C)c(SSc2c(C)cc(C)cc2C)c(C)c1	1595585	AOMJIUUKFCINIG-UHFFFAOYSA-N	302.508	6.337	50	40	DKGB	
CC(C)c1ccc(/C=C(\C#N)C(=O)c2c[nH]c3ccccc23)cc1	6377315	KRZYWLUQFGPESL-GZTJUZNOSA-N	314.388	5.081	50	40	DKGB	
N#C/C(=C\c1ccc(N2CCCCC2)cc1)c1cccc(Cl)c1	6896271	DVBOUUKJVCHKIF-QGOAFFKASA-N	322.839	5.394	50	40	DKGB	
Cc1c(C)c(C)c([C@@H](Cl)c2ccc(Cl)cc2)c(C)c1C	3161676	BIEAHTWLVQCDCS-SFHVURJKSA-N	307.264	6.210	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccccc3)n2)cc1	4183897	YAUIGXWZWTYVLW-GZTJUZNOSA-N	302.402	5.183	50	40	DKGB	
Cc1ccc2nc(/C(C#N)=C\c3ccc(C(C)C)cc3)[nH]c2c1	33398980	RPZDCPNFTHKQCG-BOPFTXTBSA-N	301.393	5.059	50	40	DKGB	
N#C/C(=C\c1ccc(F)cc1)Sc1nc2ccccc2s1	33643883	KJKVTEVYLYIEJL-UKTHLTGXSA-N	312.394	5.092	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(C)s3)n2)cc1	4147574	VIOSUERKJVRIRA-OQLLNIDSSA-N	322.458	5.553	50	40	DKGB	
CCn1c(/C(C#N)=C/c2cccc3ccccc23)nc2ccccc21	4535861	ZVOWNOJWQXWDOZ-NBVRZTHBSA-N	323.399	5.274	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccc(F)cc2)o1)c1cccc(C#N)c1	408565851	BLCJQMAEYXZOOJ-BOPFTXTBSA-N	314.319	5.022	50	40	DKGB	
C=CCOc1ccc(Cl)cc1/C=C(\C#N)c1ccc(C)cc1	408580334	ONFAJGLADVBFLP-GZTJUZNOSA-N	309.796	5.277	50	40	DKGB	
CCCCCCCCCCCC(=O)N/N=C(\C)c1cccs1	8385024	YKQVDRDLNMURLV-KNTRCKAVSA-N	322.518	5.509	50	40	DKGB	
CCCCCCCCCCCC[Si](C)(OCC)OCC	195750971	AILBOMWJRYLVFG-UHFFFAOYSA-N	302.575	6.052	50	40	DKGB	
CCCCCCCCCCCCC[C@@H](CCl)NC(C)=O	100933453	AFDIFRYBYUZRCP-KRWDZBQOSA-N	303.918	5.431	50	40	DKGB	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1P(c1ccccc1)c1ccccc1	59911500	BEYDOEXXFGNVRZ-QIJUGHKUSA-N	324.448	5.580	50	40	DKGB	
CCn1c(C)c(/C=C(\C#N)c2cccc(Cl)c2)c2ccccc21	408598483	BHWIAYZBZNULMS-FOWTUZBSSA-N	320.823	5.687	50	40	DKGB	
CCCCCCCCCCCCCCI	2566216	FHQCFGPKNSSISL-UHFFFAOYSA-N	324.290	6.123	50	40	DKGB	in-vitro
N#C/C(=C/c1cccc(C(F)(F)F)c1)c1ccc2ccccc2c1	408548384	HIKOWYBRNZMVGQ-ZDLGFXPLSA-N	323.317	5.923	50	40	DKGB	
CC(C)(C)c1ccc(OCCBr)c(C(C)(C)C)c1	22146321	OQUZQMHDCAXJRO-UHFFFAOYSA-N	313.279	5.055	50	40	DKGB	
Cc1ccccc1COc1ccc(/C=C/C(=O)Cl)cc1Cl	218723209	KLQUTIJGYOWVCR-VQHVLOKHSA-N	321.203	5.006	50	40	DKGB	
N#C/C(=C/c1c(F)cccc1Cl)c1ccc2ccccc2c1	408549707	XKLXAWCINKSYHT-WJDWOHSUSA-N	307.755	5.696	50	40	DKGB	
CC/C=C\C[C@@H](/C=C/C=C/CCCCCCCC(=O)O)OO	102182782	UYQGVDXDXBAABN-GWNNJKJWSA-N	310.434	5.129	50	40	DKGB	
CC(C)(C#Cc1ccc(-c2ccccc2)cc1)O[Si](C)(C)C	575180699	GOPYEAYKCFHNRB-UHFFFAOYSA-N	308.497	5.335	50	40	DKGB	
C=CCOc1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1OCC	408580274	NTQXFWHFTQGIFL-CPNJWEJPSA-N	319.404	5.023	50	40	DKGB	
N#C/C(=C\c1ccc2ccccc2c1)c1nc2ccccc2s1	5605117	SUYMOUNGAPZEOY-SFQUDFHCSA-N	312.397	5.514	50	40	DKGB	
CCCCC[C@@H](/C=C/C=C/C/C=C\CCCCC(=O)O)OO	85532949	LYFGXCQTRBQQMX-RCVOIIEWSA-N	310.434	5.129	50	40	DKGB	
CCCCCCCC/C=C/CCCCCCCC(=O)NNC	104046427	LOOPSCOPJLCREF-ZHACJKMWSA-N	310.526	5.275	50	40	DKGB	
N#C/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1	33623310	CWZUJYMZSDXLOX-OWOJBTEDSA-N	304.176	5.109	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(C)o3)n2)cc1	4903496	WXOXTPZZCFTXRH-OQLLNIDSSA-N	306.390	5.084	50	40	DKGB	
C[C@H](SSc1ccc(C(C)(C)C)cc1)c1ccccc1	1578131	LBLCDZOHGXJCDD-AWEZNQCLSA-N	302.508	6.486	50	40	DKGB	
N#C/C(=C\c1ccccc1Cl)c1ccc(Cl)cc1Cl	408579940	LQLKDLONMGFBMF-YRNVUSSQSA-N	308.595	5.711	50	40	DKGB	
Cc1ccc(C2=Nc3ccccc3N=C(C(Cl)Cl)C2)cc1	6627228	SXTHRXQRBXWCJH-UHFFFAOYSA-N	317.219	5.396	50	40	DKGB	
N#C/C=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1	6926142	ZJAZRFUJJUXQFO-DUXPYHPUSA-N	304.176	5.109	50	40	DKGB	
N#C/C(=C/c1cccn1-c1ccccc1)c1ccc2ccccc2c1	33774553	ROJZQQBUDOWCHY-PGMHBOJBSA-N	320.395	5.695	50	40	DKGB	
Cc1cc(/C=C(\C#N)c2ccccc2)c(C)n1C1CCCCC1	408739849	GCODOASTBBTQNF-XSFVSMFZSA-N	304.437	5.674	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccc(C#N)cc2)o1)c1ccc(F)cc1	409024403	XRHZXOLYXKVPIE-BOPFTXTBSA-N	314.319	5.022	50	40	DKGB	
Clc1ccc2oc(-c3ccc(CBr)cc3)nc2c1	34222888	DATDIFYACUTZJX-UHFFFAOYSA-N	322.589	5.043	50	40	DKGB	
N#C/C(=C/c1cccs1)c1nc2cc(Cl)ccc2s1	96997802	YREANAJEFHCDBQ-TWGQIWQCSA-N	302.811	5.075	50	40	DKGB	
N#C/C(=C\c1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1	4712093	RYOWLZADJSDUQR-NBVRZTHBSA-N	322.839	5.394	50	40	DKGB	
CCCCCOc1ccccc1/C=C(/C#N)C(=O)c1ccccc1	59399081	LNYWWKHQRGMAEA-CYVLTUHYSA-N	319.404	5.045	50	40	DKGB	
Cc1ccc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)s1	4071200	MKRNRNCFGPLQPR-ZROIWOOFSA-N	308.431	5.244	50	40	DKGB	
CCCC[C@H]1CC[C@H](c2ccc(CBr)cc2)CC1	352067600	KONTVTHHYYEBPF-KOMQPUFPSA-N	309.291	6.046	50	40	DKGB	
Clc1ccc(-c2nc3ccc(CBr)cc3o2)cc1	70461578	UBWFUBKCURMRSK-UHFFFAOYSA-N	322.589	5.043	50	40	DKGB	
CCCCCCC[C@@H](I)CC(F)(F)F	103528083	SJMBRVTWWVWTGT-SECBINFHSA-N	322.152	5.103	50	40	DKGB	
N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2ccco2)cs1	4291976	JTPUIGOWKXQCIX-XYOKQWHBSA-N	312.781	5.121	50	40	DKGB	aggregator
N#C/C=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1	107759520	CBMQJBZSYZRXGG-DUXPYHPUSA-N	322.166	5.248	50	40	DKGB	
Cc1ccc(COc2c(Cl)cc(/C=C/C#N)cc2Cl)cc1	6204504	YPVZINJYPUZGDG-NSCUHMNNSA-N	318.203	5.418	50	40	DKGB	
N#C/C(=C/c1ccc(-c2cccc(F)c2)o1)c1cccc(Cl)c1	409011725	IEUKZAMCAYTBQU-PTNGSMBKSA-N	323.754	5.803	50	40	DKGB	
N#C/C(=C/c1ccc(N2CCCCC2)c(F)c1)c1ccccc1F	35175717	ACFLECTVWZUKBO-VBKFSLOCSA-N	324.374	5.019	50	40	DKGB	
N#CSCc1cc(Cl)c(CSC#N)c(Cl)c1Cl	1606891	UGSBRIIDRFONHT-UHFFFAOYSA-N	323.657	5.075	50	40	DKGB	
CCCCCCCCCC[C@H](Cl)CC(Cl)(Cl)Cl	2539148	IWNXCNIVGYYYPW-LBPRGKRZSA-N	322.147	6.885	50	40	DKGB	
CCCCCC[C@@H](CCC(=O)OC)O[Si](C)(C)C(C)(C)C	1857794457	HOIDUCBIRJZKMP-HNNXBMFYSA-N	316.558	5.300	50	40	DKGB	
Cc1ccc2c(c1)SSc1ccc(C)cc1SS2	1568890	VSTYQQKTLXKBME-UHFFFAOYSA-N	308.518	6.216	50	40	DKGB	
Cc1ccc2nc(/C(C#N)=C\c3ccc(C(C)(C)C)cc3)[nH]c2c1	51093214	HTTUGASXORMNTL-VBKFSLOCSA-N	315.420	5.233	50	40	DKGB	
N#CC(C#N)=Cc1ccc(-c2ccc(/N=N/c3ccccc3)cc2)o1	16451133	MMSWNAWBXVKUJF-WCWDXBQESA-N	324.343	5.793	50	40	DKGB	
CCCCCCCCCCCCCCCCCCN=C=S	95713086	VJIRSSFEIRFISD-UHFFFAOYSA-N	311.579	7.351	50	40	DKGB	
COc1ccc2ccccc2c1C(=O)[C@H](Cl)c1ccccc1	575358217	CQCNLZHBBLZGSY-GOSISDBHSA-N	310.780	5.011	50	40	DKGB	
Clc1ccc([C@H](Cl)C(Cl)(Cl)c2ccccc2)cc1	54967692	ANAUZNNBLWIRMP-ZDUSSCGKSA-N	320.046	5.951	50	40	DKGB	
CCCCCCCC/C=C\CCCCCCCC(=O)NN(C)C	104391001	ZNRXTKOCVAHQTJ-QXMHVHEDSA-N	324.553	5.617	50	40	DKGB	
CCCCCCCCCCCCCCC1=C(C)C(=O)OC1=O	14276207	MTXAAHDAKIGAJG-UHFFFAOYSA-N	308.462	5.478	50	40	DKGB	biogenic,in-vitro
Cc1c(C(=O)CCCCCl)sc2ccc(Cl)cc12	575362290	SGFDPBHVFRJORQ-UHFFFAOYSA-N	301.238	5.455	50	40	DKGB	
N#C/C(=C\c1ccc(-c2ccccc2)cc1)c1ccc(Cl)cc1	1706651	AJXMIAVCEVDVLB-XSFVSMFZSA-N	315.803	6.071	50	40	DKGB	
O=C(c1ccccc1)[C@@H](c1ccccc1)[C@H](Cl)c1ccccc1	1593899	HYMIKXVDTULUIP-VQTJNVASSA-N	320.819	5.633	50	40	DKGB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](Cl)CC[C@@]43C)[C@@H]1CCC2=O	118913824	JBTQLUUOBPYIPP-LUJOEAJASA-N	308.893	5.206	50	40	DKGB	in-vitro
O=C(NN=C1CCCCCCCCCCC1)c1ccc(F)cc1	4416852	FIMZJPOGHBIEGW-UHFFFAOYSA-N	318.436	5.216	50	40	DKGB	
COc1c(Cl)cc(/C=C(\C#N)c2ccc(C)cc2)cc1Cl	560110	KOALRNZFOPUWRS-VGOFMYFVSA-N	318.203	5.375	50	40	DKGB	
Clc1ccc2c(c1)[C@H]1c3ccccc3[C@@H]2[C@@H](Cl)[C@H]1Cl	104105797	VYFGJDBKZMGNOK-JJXSEGSLSA-N	309.623	5.146	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C\c3ccsc3)n2)cc1	4602729	ACIZHSZIDKWVCS-NVNXTCNLSA-N	308.431	5.244	50	40	DKGB	
FC(F)(F)c1ccc(O[C@@H](CCCl)c2ccccc2)cc1	39316817	VOPIMWRKIKTDPS-HNNXBMFYSA-N	314.734	5.454	50	40	DKGB	in-vitro
Cc1cc2nc(/C(C#N)=C/c3ccc(C(C)C)cc3)[nH]c2cc1C	76538677	MZQROGADXQTACT-WOJGMQOQSA-N	315.420	5.367	50	40	DKGB	
Cc1ccc(C2(c3ccc(C)cc3)[C@H]3C[C@@H]4[C@@H]([C@@H]3Cl)[C@@H]42)cc1	104091222	OTFGRCPCQSFZNM-USYVTKNRSA-N	308.852	5.093	50	40	DKGB	
BrCCCN1c2ccccc2Sc2ccccc21	37296355	LUQMXOSUNXWHPZ-UHFFFAOYSA-N	320.255	5.074	50	40	DKGB	in-vitro
CCSC1=C(C#N)[C@@H](c2ccc(C)cc2)C2=C(O)CCCC2=N1	102589014	ACFBKHSWWIYPIS-QGZVFWFLSA-N	324.449	5.018	50	40	DKGB	
N#C/C(=C/c1ccc(Cl)cc1Cl)c1ccc2ccccc2c1	408548678	KZPBVQUXTGGHDU-YVLHZVERSA-N	324.210	6.211	50	40	DKGB	
N#C/C(=C\c1c(O)ccc2ccccc12)c1ccc(Cl)cc1	76538893	NUPIAGSKTBYOCT-RVDMUPIBSA-N	305.764	5.263	50	40	DKGB	
ClC[C@@H](Cl)CCCCCCCC[C@@H](Cl)CCl	100131793	KCUBGXUKKHVDMK-TXEJJXNPSA-N	308.120	5.800	50	40	DKGB	
COc1c(Cl)cc(/C=C(\C#N)c2ccccc2)cc1Cl	409059761	XLQSYTZEOKQBOE-NTUHNPAUSA-N	304.176	5.066	50	40	DKGB	
Cc1ccc(-n2cccc2/C=C(/C#N)c2cccc(F)c2)c(C)c1	409390418	FGZPFVXPMKLEKD-AQTBWJFISA-N	316.379	5.297	50	40	DKGB	
Clc1ccc(C(Br)c2ccc(Cl)cc2)cc1	1848402	LTVSBZFRNCOETR-UHFFFAOYSA-N	316.025	5.478	50	40	DKGB	
Cc1c(C(=O)[C@@H](Cl)c2ccccc2)cccc1-c1ccccc1	575358288	FNYCCJLHLLPWST-FQEVSTJZSA-N	320.819	5.825	50	40	DKGB	
O=C(CCC[C@@H](Br)c1ccccc1)c1ccccc1	6575569	VDYVTUAEPGPLHD-MRXNPFEDSA-N	317.226	5.176	50	40	DKGB	
N#C/C(=C\c1cccn1-c1ccccc1)c1ccc(Cl)cc1	4738843	YBZZOEWPIZMUJG-DTQAZKPQSA-N	304.780	5.195	50	40	DKGB	
CCOc1cc(/C=C(/C#N)c2cccc3ccccc23)ccc1O	6354918	JPAUNCICGMYPOG-ATVHPVEESA-N	315.372	5.008	50	40	DKGB	
Cc1cc(C(=O)CCCCCCCl)ccc1Br	43212709	IWCLULULOUMDNH-UHFFFAOYSA-N	317.654	5.130	50	40	DKGB	
Clc1ccc2nc(-c3ccccc3)nc(C(Cl)Cl)c2c1	365144	XVODBBSKFFGRQI-UHFFFAOYSA-N	323.610	5.426	50	40	DKGB	
CC1(C)Cc2cc(/C=C(\C#N)c3ccc(Cl)cc3)ccc2O1	408710780	KDXMNHZQWFDBIL-MHWRWJLKSA-N	309.796	5.118	50	40	DKGB	
C=CCCCCCCCCC[Si](OCC)(OCC)OCC	216762919	GBGWDYMDIUDRDA-UHFFFAOYSA-N	316.558	5.342	50	40	DKGB	
CC(C)(C)Oc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	575357826	UMBVTCOCSVYTJH-INIZCTEOSA-N	302.801	5.027	50	40	DKGB	
Fc1ccc(S(F)(F)(F)(F)F)cc1CBr	97949929	ZACUKJFPSDLHTG-UHFFFAOYSA-N	315.076	5.378	50	40	DKGB	
Fc1cc(S(F)(F)(F)(F)F)ccc1CBr	97949926	VZMCPUASCXQNFE-UHFFFAOYSA-N	315.076	5.378	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C\c3ccco3)n2)cc1C	6478088	ORIJLHNNIBURAG-DHDCSXOGSA-N	306.390	5.084	50	40	DKGB	
CCCCC[C@@H](/C=C/C=C\C/C=C/CCCCC(=O)O)OO	299888498	LYFGXCQTRBQQMX-MDSMHWOXSA-N	310.434	5.129	50	40	DKGB	
CC(C)c1ccc(Oc2ccccc2CBr)cc1	95215812	DOBDALODTYTYDL-UHFFFAOYSA-N	305.215	5.497	50	40	DKGB	
Cc1cc(N2CCCCC2)ccc1/C=C(/C#N)c1cccc(F)c1	409394051	UXVJHNVRUOPHQQ-UYRXBGFRSA-N	320.411	5.189	50	40	DKGB	
BrCc1ccc(C23CC4CC(CC(C4)C2)C3)cc1	49627732	FDAXSXQYTDELFF-UHFFFAOYSA-N	305.259	5.049	50	40	DKGB	
CC/C=C/C[C@@H](/C=C/C=C/CCCCCCCC(=O)O)OO	137035213	UYQGVDXDXBAABN-XQQGBOTMSA-N	310.434	5.129	50	40	DKGB	
CC(C)c1ccc(/C=C(/C#N)C(=O)Nc2ccccc2Cl)cc1	33410291	MKPPYUAYRSMHRT-WJDWOHSUSA-N	324.811	5.009	50	40	DKGB	
N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1cccc(Cl)c1	3305455	GCQKHILTFHOPHK-MDWZMJQESA-N	307.702	5.423	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccc(C#N)cc2)o1)c1ccccc1F	33546262	QWGVFGPKKRXGJW-WJDWOHSUSA-N	314.319	5.022	50	40	DKGB	
N#C/C(=C/c1ccc(Cl)cc1Cl)c1cccc(Cl)c1	12366733	OHMQUBMMXPQGHD-SDQBBNPISA-N	308.595	5.711	50	40	DKGB	
CCOc1cccc(/C=C(/C#N)c2ccc(Cl)c(Cl)c2)c1	408585131	ATNPGEBMZSVDNN-ZSOIEALJSA-N	318.203	5.456	50	40	DKGB	
CC(C)(C)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1	4291981	ZSDKCKKKQBWHMA-NTCAYCPXSA-N	318.445	5.658	50	40	DKGB	
CCCCCCCCCCCCCCC(=O)CBr	100011526	ICZYLTOWIBJLIK-UHFFFAOYSA-N	319.327	6.042	50	40	DKGB	
Cn1cc(/C=C(/C#N)c2ccc3ccccc3c2)c2ccccc21	408548226	DZWDMTJTWGBIEB-UYRXBGFRSA-N	308.384	5.396	50	40	DKGB	
N#C/C(=C/c1ccc(-c2cccc(F)c2)o1)c1ccccc1F	108095878	JHSZIAYEAMMKHK-KAMYIIQDSA-N	307.299	5.289	50	40	DKGB	
Cc1cccc(-n2cccc2/C=C(/C#N)c2ccccc2F)c1C	6079542	DEMFPKBXVHIFKE-LGMDPLHJSA-N	316.379	5.297	50	40	DKGB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)c2ccc(C(C)(C)C)cc2)C1	12404047	JMVHYZIEOHKROT-QGSQVHNNSA-N	324.468	5.002	50	40	DKGB	
N#C/C(=C\C=C\c1ccccc1)c1ccc(Br)cc1	33685623	FSOZYBPQSSDUMN-LHQXNBGVSA-N	310.194	5.069	50	40	DKGB	
CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)Cl	256874665	NTBLHFFUSJRJQO-LIJGZOPESA-N	322.920	6.898	50	40	DKGB	
N#C/C=C/c1ccccc1OCc1ccc(Cl)cc1Cl	76562859	HVVJTDVWBWLIFG-HWKANZROSA-N	304.176	5.109	50	40	DKGB	
CC(C)c1ccccc1Oc1ccccc1CBr	95215811	VECQOINOYWEUCZ-UHFFFAOYSA-N	305.215	5.497	50	40	DKGB	
N#CC(C#N)=Cc1ccc(-c2cc(Cl)c(Cl)cc2Cl)o1	252499648	SDKFEDCEQSLGHL-UHFFFAOYSA-N	323.566	5.337	50	40	DKGB	
CCCCCCCC/N=C(O)/C(C#N)=C\C=C\c1ccccc1	103735468	AQCYOYZNAVULED-NIFOVZITSA-N	310.441	5.467	50	40	DKGB	
O=C(Cl)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	6321356	DXALUHYLOXVJBJ-ZZXKWVIFSA-N	301.556	5.032	50	40	DKGB	
C[C@H]1CC(C)(C)N(C)c2ccc(/C=C(\C#N)c3ccccc3)cc21	208202377	ACOAFNUJXYCKKB-QUYZQLMHSA-N	316.448	5.473	50	40	DKGB	
Cc1csc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)c1	4784541	NFHORFFAUGKVJI-ZSOIEALJSA-N	308.431	5.244	50	40	DKGB	
CCn1c(C)cc(/C=C(/C#N)c2ccc(Cl)cc2Cl)c1C	409069195	WOMFYLNWMZYVIB-ZSOIEALJSA-N	319.235	5.496	50	40	DKGB	
N#C/C(=C\c1ccc(Cl)s1)c1ccc(C(F)(F)F)cc1	1093644	PSIOVHJIBJHYOU-JXMROGBWSA-N	313.731	5.484	50	40	DKGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)c1ccc(Cl)cc1Cl	408779522	XQKWDFITZMSWII-YHYXMXQVSA-N	324.594	5.417	50	40	DKGB	
CC(C)(C)c1ccc(/C=C(/C#N)c2nc3ccc(F)cc3[nH]2)cc1	408568952	XQHAQJXVUUHWAD-UVTDQMKNSA-N	319.383	5.064	50	40	DKGB	
CSc1ccc(Sc2ccc(F)cc2C(=O)Cl)cc1	2187504	CPSMUJMSQIXCFC-UHFFFAOYSA-N	312.818	5.078	50	40	DKGB	
ClC(Cl)(Cl)SSc1nc2ccccc2s1	6829920	GSYKVGMKSLDEEU-UHFFFAOYSA-N	316.687	5.364	50	40	DKGB	
ClCc1cn(-c2ccccc2)nc1-c1ccc2ccccc2c1	1393735	LRJNBZQUUHLQIH-UHFFFAOYSA-N	318.807	5.431	50	40	DKGB	
N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1ccc(Cl)cc1	4106759	RYOWLZADJSDUQR-JXAWBTAJSA-N	322.839	5.394	50	40	DKGB	
Cc1ccc(/C(C#N)=C/c2cc(Cl)c(O)c(Cl)c2)cc1	560112	DBYGKAXTLQTOPR-AWNIVKPZSA-N	304.176	5.072	50	40	DKGB	
CCCCCCCC/C=N/NC(=O)c1cccc2ccccc12	97941809	MRKGTFPNRGVZIZ-LTGZKZEYSA-N	310.441	5.306	50	40	DKGB	
CCn1cc(/C=C(\C#N)c2cccc3ccccc23)c2ccccc21	6948114	QGXIMUJGVVPTSQ-NBVRZTHBSA-N	322.411	5.879	50	40	DKGB	
CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](Br)CC2)CC1	249793460	KUZODCHMJPTOPJ-GARHLSDISA-N	315.339	6.327	50	40	DKGB	
CC(C)Oc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1Cl	409392751	NLXPSNLHDQAULB-NVNXTCNLSA-N	315.775	5.330	50	40	DKGB	
N#C/C(=C/c1cccc2ccccc12)c1nc(C2CC2)cs1	3997895	BRYCCVKTKZGABO-YBEGLDIGSA-N	302.402	5.238	50	40	DKGB	
CCCCCCCCCCCCC[C@H](Br)C(=O)O	100060157	MUXQOFXMCVOPPW-AWEZNQCLSA-N	321.299	5.536	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C\c3ccccc3)n2)cc1	4853278	YAUIGXWZWTYVLW-BOPFTXTBSA-N	302.402	5.183	50	40	DKGB	
N#CS[C@H](Cc1cc(Cl)ccc1Cl)c1ccccc1	3071337	RYKARBNGJVHWIL-OAHLLOKOSA-N	308.233	5.491	50	40	DKGB	
Cc1ccc(-n2cccc2/C=C(\C#N)c2ccccc2)cc1Cl	409013297	MTUVVBBLMDPUFH-SFQUDFHCSA-N	318.807	5.503	50	40	DKGB	
N#C/C(=C\c1ccccc1Cl)c1nc(-c2ccccc2)cs1	3995652	RGXIYYLFWLRXAP-XNTDXEJSSA-N	322.820	5.528	50	40	DKGB	
COc1ccc([C@H](c2ccccc2Cl)C(Cl)Cl)cc1	3184525	ZXLKKGMXBTWUHX-CQSZACIVSA-N	315.627	5.284	50	40	DKGB	
O=C(c1ccccc1)[C@@H](c1ccccc1)[C@@H](Cl)c1ccccc1	1593901	HYMIKXVDTULUIP-PMACEKPBSA-N	320.819	5.633	50	40	DKGB	
CC(C)(C)c1cccc(Oc2ccccc2CBr)c1	95215813	OOMJPFTVOOIJTP-UHFFFAOYSA-N	319.242	5.671	50	40	DKGB	
Clc1ccc2c(c1)[C@@H]1c3ccccc3[C@H]2[C@@H](Cl)[C@H]1Cl	104105800	VYFGJDBKZMGNOK-QXSJWSMHSA-N	309.623	5.146	50	40	DKGB	
N#C/C(=C/c1cccn1-c1ccccc1)c1ccc(Cl)cc1	59248144	YBZZOEWPIZMUJG-SSZFMOIBSA-N	304.780	5.195	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(F)cc3)n2)cc1	4010624	QOZGSKVFFHVKJR-MHWRWJLKSA-N	320.392	5.322	50	40	DKGB	
O=[P@@](Cl)(Nc1ccccc1)Oc1ccc(Cl)cc1	103630527	JXMYVMSKADODRN-GOSISDBHSA-N	302.097	5.178	50	40	DKGB	
N#C/C(=C\c1ccco1)c1nc(-c2cc3ccccc3o2)cs1	4276249	WBZKCFXJWAZRQE-MDWZMJQESA-N	318.357	5.213	50	40	DKGB	
c1ccc2c(SSc3nccc4ccccc34)nccc2c1	30947815	PCFPPTZGQGWJLN-UHFFFAOYSA-N	320.442	5.582	50	40	DKGB	
O=[P@](Cl)(Nc1ccccc1)Oc1ccc(Cl)cc1	103630524	JXMYVMSKADODRN-SFHVURJKSA-N	302.097	5.178	50	40	DKGB	
O=C(Cl)/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1	5713645	IITJJDUZLMVWIY-ZZXKWVIFSA-N	301.556	5.032	50	40	DKGB	
Cc1ccccc1/C=C(\C#N)c1nc(-c2ccc(F)cc2)cs1	17474275	VYTOHZNCSLDWFU-MHWRWJLKSA-N	320.392	5.322	50	40	DKGB	
CC(C)(C)CC(C)(C)c1ccc(OCCBr)cc1	21502544	LYNHJXPLMBGZME-UHFFFAOYSA-N	313.279	5.174	50	40	DKGB	
O=C(Cl)/C=C/c1ccc(OCc2cccc3ccccc23)cc1	218723093	BFNCWLCYOWHDFZ-JLHYYAGUSA-N	322.791	5.197	50	40	DKGB	
N#C/C(=C/c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1	408585186	CKAWUANPOFUSFU-GHXNOFRVSA-N	308.595	5.711	50	40	DKGB	
C[C@@H](SSc1ccc(C(C)(C)C)cc1)c1ccccc1	6443385	LBLCDZOHGXJCDD-CQSZACIVSA-N	302.508	6.486	50	40	DKGB	
CCOc1cc(C)c(/C=C(/C#N)c2ccccc2F)cc1C(C)C	107972162	CJYDQHFOFHHFEK-BOPFTXTBSA-N	323.411	5.720	50	40	DKGB	
CCCCCCCCCC(=O)N/N=C/c1cccc2ccccc12	1739038	LPRUXNFKNKSISB-OQKWZONESA-N	324.468	5.431	50	40	DKGB	
CC(C)n1cc(/C=C(/C#N)c2ccccc2F)c2ccccc21	107924962	BQOCAVRXRXELCO-PTNGSMBKSA-N	304.368	5.425	50	40	DKGB	
O=C(Cl)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1	16383934	XAPVMFHCGKCGMP-FNORWQNLSA-N	301.556	5.032	50	40	DKGB	
Cc1nc2c(Cl)cc(Cl)cc2c(Cl)c1CCCl	383312	IHDSKKWYYDVCLX-UHFFFAOYSA-N	309.023	5.285	50	40	DKGB	
CCn1cc(/C=C(/C#N)c2ccc(Cl)cc2)c2ccccc21	409365093	XCVCXXAWTBRHBW-PTNGSMBKSA-N	306.796	5.379	50	40	DKGB	
CCCCCCCCCC(=O)N/N=C(\C)c1ccccc1Cl	8398656	MYWHSMYLDTYSDM-HMMYKYKNSA-N	322.880	5.321	50	40	DKGB	
Cc1cc(/C=C(\C#N)c2ccc(Cl)c(Cl)c2)c(C)n1C	15013787	RJAAMNOTOYQBPB-VGOFMYFVSA-N	305.208	5.013	50	40	DKGB	
N#C/C(=C/c1cccn1-c1ccc(Cl)cc1)c1cccc(F)c1	409392942	OJNCJYKMXDZUQL-QINSGFPZSA-N	322.770	5.334	50	40	DKGB	
O=C(Cl)c1ccc2oc(-c3cccc4ccccc34)nc2c1	218719170	GVBXUNBVXNMPEZ-UHFFFAOYSA-N	307.736	5.027	50	40	DKGB	
Cc1c(/C=C(\C#N)c2cccc3ccccc23)c2ccccc2n1C	6414879	DOMPEFVBSHGOEY-NBVRZTHBSA-N	322.411	5.704	50	40	DKGB	
COc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1Cl	408550591	IEENXMVMGPVJQO-ZDLGFXPLSA-N	319.791	5.566	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccccc3C)n2)cc1	4903513	KLXJRVGKWVTKDU-WOJGMQOQSA-N	316.429	5.491	50	40	DKGB	
Cc1cc(OCc2ccccc2)ccc1C(=O)CCCCCl	382689997	HVWIDNRJPDXBOY-UHFFFAOYSA-N	316.828	5.166	50	40	DKGB	
CCCCCCCCCCCCCC[N+](C)(C)CCCl	100923846	JGPVGGBDJHHTLU-UHFFFAOYSA-N	304.970	6.003	50	40	DKGB	
COc1ccc(/C=C(\C#N)c2c(Cl)cccc2Cl)cc1	3311665	ZHHDEFZWEZCYST-FMIVXFBMSA-N	304.176	5.066	50	40	DKGB	
C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)c2ccc(C(C)(C)C)cc2)C1	101381204	JMVHYZIEOHKROT-UBZKEQBWSA-N	324.468	5.002	50	40	DKGB	
CCSC1=C(C#N)[C@H](c2ccc(C)cc2)C2=C(O)CCCC2=N1	102589012	ACFBKHSWWIYPIS-KRWDZBQOSA-N	324.449	5.018	50	40	DKGB	
Clc1ccc2c(c1)[C@H](Cl)c1cc(Cl)cc(Cl)c1-2	1723735	OWZXAQQJHVAXEQ-ZDUSSCGKSA-N	304.003	5.955	50	40	DKGB	
Cc1ccc(/C=C(/C#N)c2nc(-c3cccs3)cs2)cc1	4617020	AQXQHSZARZXOJB-ZROIWOOFSA-N	308.431	5.244	50	40	DKGB	
ClCc1ccccc1-c1nc2cc(-c3ccccc3)ccc2o1	41127391	GSIFYMNHZANATP-UHFFFAOYSA-N	319.791	5.901	50	40	DKGB	
CC(=C\c1ccccc1)/C=C(\C#N)c1nc2cc(C)c(C)cc2[nH]1	408541404	APKYIRJEVPWFBV-FCJXZZIYSA-N	313.404	5.190	50	40	DKGB	
CCCCCCCCCCCCCCCCNC(=O)CCl	100076963	KRKPRSUDRPSDCP-UHFFFAOYSA-N	317.945	5.823	50	40	DKGB	
N#C/C(=C\c1ccc(-c2ccccc2)o1)c1cccc2ccccc12	409317292	POLCTGKRGBKNFN-XDJHFCHBSA-N	321.379	6.164	50	40	DKGB	
Cc1ccc2c(c1)C(=O)[C@](Cl)([C@H](Cl)c1ccccc1)S2	1852009	UUNNIHVNWOGCQJ-ZBFHGGJFSA-N	323.244	5.199	50	40	DKGB	
N#CC(=C/c1cccs1)/C(O)=N/c1cccc(Cl)c1Cl	33295883	QGNIPLKHISPSQH-CLFYSBASSA-N	323.204	5.250	50	40	DKGB	
COc1ccc(/C=C(/C#N)c2ccccc2F)c2ccccc12	6381720	YZOJLLKRIAKZDP-QINSGFPZSA-N	303.336	5.052	50	40	DKGB	
N#C/C(=C/c1ccsc1)c1nc2cc(Cl)ccc2s1	96998114	IUNWKXXMGUYGAN-YHYXMXQVSA-N	302.811	5.075	50	40	DKGB	
C/C(=C(/C#N)c1nc2ccccc2s1)c1ccc(Cl)cc1	4930899	XQWQLNSGNOZFGO-SDNWHVSQSA-N	310.809	5.404	50	40	DKGB	
CCCCCC/C=N\N(C)C(=O)Nc1cccc2ccccc12	104049636	VHWARDYFNKLFEO-HKWRFOASSA-N	311.429	5.260	50	40	DKGB	
Cc1cc(C)c(C(C)(C)CCO[Si](C)(C)C(C)(C)C)c(O)c1	196570952	LEPOIKNNNYOMGC-UHFFFAOYSA-N	322.565	5.699	50	40	DKGB	
CCCCCCC(C)(C)SSc1nnc(S)s1	113274227	LFJYCZUCHIBVSG-UHFFFAOYSA-N	308.563	5.316	50	40	DKGB	
CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)Cl	38205041	NTBLHFFUSJRJQO-CGRWFSSPSA-N	322.920	6.898	50	40	DKGB	
CC(C)Oc1ccc(Cl)c2sc(C(=O)Cl)c(Cl)c12	72209074	WJPNYZIJUXKUQS-UHFFFAOYSA-N	323.628	5.374	50	40	DKGB	
CC(C)COc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1	571781	ANGRSBUXQWISQY-GZTJUZNOSA-N	311.812	5.439	50	40	DKGB	
C[C@H](Cl)CN(C[C@@H](C)Cl)c1ccc(-c2ccccc2)cc1	1557978	CEWGQTDKBNVLHK-GASCZTMLSA-N	322.279	5.415	50	40	DKGB	
O=C(CCCCBr)c1ccc(-c2ccccc2)cc1	575357354	AHMHPBWLNYPZBK-UHFFFAOYSA-N	317.226	5.102	50	40	DKGB	
CCOc1ccc(/C=C(/C#N)c2ccccc2F)c2ccccc12	6351155	BXDRQMOMKAMWNR-SSZFMOIBSA-N	317.363	5.442	50	40	DKGB	
CCCCCCCCCCCCCC/C=C\[C@@H]1CC(=O)OC1=O	100014457	RSPWVGZWUBNLQU-WBYGGXTKSA-N	322.489	5.724	50	40	DKGB	
N#C/C(=C\c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	408578970	CBXLYZJIWXAGMI-YRNVUSSQSA-N	308.595	5.711	50	40	DKGB	
CCOc1ccc(/C=C(/C#N)c2ccc(Cl)c(Cl)c2)cc1	408588404	VZSWYRQZMOZWDM-ZROIWOOFSA-N	318.203	5.456	50	40	DKGB	
CC(C)(C)c1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1	408549406	SGZNEDVKWBLXHN-STZFKDTASA-N	311.428	6.201	50	40	DKGB	
N#CSc1ccc(Sc2ccc(SC#N)s2)s1	2123979	MEUHDMNGRDNCAN-UHFFFAOYSA-N	312.491	5.107	50	40	DKGB	biogenic
CCCc1ccc(-c2ccc(C(=O)CCCCCl)cc2)cc1	575358717	AKIUBNJYQYUDGN-UHFFFAOYSA-N	314.856	5.898	50	40	DKGB	
C[C@@]12CCC[C@H]1[C@@H]1C(=O)C[C@H]3C[C@H](Cl)CC[C@]3(C)[C@H]1CC2	118928704	ONWXRJRQQFWLCW-HSTZUDBKSA-N	308.893	5.206	50	40	DKGB	
Cc1ccc2c(c1)C(=O)[C@@](Cl)([C@H](Cl)c1ccccc1)S2	1852006	UUNNIHVNWOGCQJ-GDBMZVCRSA-N	323.244	5.199	50	40	DKGB	
CCc1ccc(-c2csc(/C(C#N)=C\c3ccco3)n2)cc1	6356361	NXSWUVMGACYXGT-GDNBJRDFSA-N	306.390	5.030	50	40	DKGB	
COc1ccc(-c2csc(C(C#N)=C3CCCCC3)n2)cc1	783658	FQRWVOBAIPMQSW-UHFFFAOYSA-N	310.422	5.060	50	40	DKGB	
CCCCCCCCCSSCCCCCCCCC	101486912	AVWMIWJCGFMMNP-UHFFFAOYSA-N	318.636	7.869	50	40	DKGB	
CN(C)c1ccc(/C=C(/C#N)c2ccc(Cl)cc2Cl)cc1	17159552	LWBGKJOYHCMJTA-LCYFTJDESA-N	317.219	5.124	50	40	DKGB	
N#C/C=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	76562550	GAUIMEOGLKLMMS-OWOJBTEDSA-N	304.176	5.109	50	40	DKGB	
Cc1ccc(/C=C(\C#N)c2nc3cc(Cl)ccc3s2)s1	12863882	PAIJNHAPERLZBW-UXBLZVDNSA-N	316.838	5.384	50	40	DKGB	
Cc1cc(/C=C(/C#N)c2ccc(C(F)(F)F)cc2)cc(C)c1O	33622818	ORLSYAJWVIRCHX-DHDCSXOGSA-N	317.310	5.092	50	40	DKGB	
N#CC(C#N)=C(SCc1ccccc1)SCc1ccccc1	48601	JPFFLTWFOKQZFP-UHFFFAOYSA-N	322.458	5.112	50	40	DKGB	biogenic
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1P(c1ccccc1)c1ccccc1	6843872	BEYDOEXXFGNVRZ-BVYCBKJFSA-N	324.448	5.580	50	40	DKGB	
CC(C)c1ccc(Oc2ccc(CBr)cc2)cc1	95215816	CRVGSISYLLFQTE-UHFFFAOYSA-N	305.215	5.497	50	40	DKGB	
CCCCCC/C=C/CCCCCCCCCC(=O)Cl	101164458	WYUXJEJFKYBBMZ-BQYQJAHWSA-N	300.914	6.789	50	40	DKGB	in-vitro
N#C/C(=C/c1ccc(Br)o1)c1ccc2ccccc2c1	408548237	FALVLZMCTXYYQM-GDNBJRDFSA-N	324.177	5.259	50	40	DKGB	
O=C(O)/C=C/c1cc(Cl)cc(S(F)(F)(F)(F)F)c1	97949997	ADQRQYHWENNZEP-OWOJBTEDSA-N	308.655	5.095	50	40	DKGB	
CCCCCCc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	575357307	ABVWUSLOTNOWKY-LJQANCHMSA-N	314.856	5.972	50	40	DKGB	
CCCCCCCCCCCCCCCC(=O)OCCCl	43381992	CPFFARIYTPCNJA-UHFFFAOYSA-N	318.929	6.250	50	40	DKGB	
O=C(c1ccccc1)[C@H](c1ccccc1)[C@H](Cl)c1ccccc1	1593900	HYMIKXVDTULUIP-WOJBJXKFSA-N	320.819	5.633	50	40	DKGB	
CCn1c(C)c(/C=C(/C#N)c2ccc(Cl)cc2)c2ccccc21	409346745	PLDSLTJFFZTORO-VBKFSLOCSA-N	320.823	5.687	50	40	DKGB	
N#C/C(=C\c1ccc(-c2ccccc2F)s1)c1ccccn1	12825615	GORJXPJLPCBBSF-ACCUITESSA-N	306.365	5.013	50	40	DKGB	
CCCCNC(C)(C)[C@@H](SS)c1ccc(Cl)cc1	31719519	LJDAXRHNEVZJHG-ZDUSSCGKSA-N	303.924	5.127	50	40	DKGB	
Clc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@@H](Cl)[C@H]1Cl	104105793	VYFGJDBKZMGNOK-FPCVCCKLSA-N	309.623	5.146	50	40	DKGB	
N#C/C(=C\c1cc(F)ccc1F)c1nc(-c2ccccc2)cs1	40139783	XZMMLHRPTNTSSB-RIYZIHGNSA-N	324.355	5.152	50	40	DKGB	
CC(C)c1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc1	59484014	YQPPPASGHBUZKP-WJDWOHSUSA-N	324.811	5.009	50	40	DKGB	
CC1(C)CCC(CBr)=C(c2ccc(Cl)cc2)C1	575363230	MLZYAPONOQGVGF-UHFFFAOYSA-N	313.666	5.699	50	40	DKGB	
Cc1cc(N2CCCC2)ccc1/C=C(/C#N)c1ccc(Cl)cc1	13940968	YQAQBUUGFLNSCP-AQTBWJFISA-N	322.839	5.313	50	40	DKGB	
CCCCCCCCCCCC(=O)N/N=C/C1CCCCC1	97965648	CGBYEDNIBFLNRR-LVZFUZTISA-N	308.510	5.590	50	40	DKGB	
CCCCCCCCCCCC[C@@H](Br)C(=O)OC	72400045	NTDPLPAGWMERRU-CQSZACIVSA-N	321.299	5.234	50	40	DKGB	in-vitro
CCCC[C@@H](CC)CC[C@H](CC(C)C)OC[C@H](O)CCl	4582846	ZPYFPFXQTKLETQ-BRWVUGGUSA-N	306.918	5.014	50	40	DKGB	
N#C/C(=C/c1ccc(-c2cccc(Cl)c2)o1)c1ccccc1F	33643953	MMIFQRSQMNYGLU-KAMYIIQDSA-N	323.754	5.803	50	40	DKGB	
CC(C)Oc1ccc(/C=C(\C#N)c2cccc3ccccc23)cc1	6307163	VKNIAKKJXHIFLZ-XMHGGMMESA-N	313.400	5.691	50	40	DKGB	
N#C/C=C/c1ccc(OCc2ccccc2Cl)c(Cl)c1	33412898	RGGQNWHWACKPLE-ONEGZZNKSA-N	304.176	5.109	50	40	DKGB	
N#C/C(=C\c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1	33793248	LRBBASKTSOHURS-MHWRWJLKSA-N	324.210	6.211	50	40	DKGB	
O=C(CCCCCBr)c1ccc(Cl)cc1Cl	145172027	ZEKSPNHSISSWBH-UHFFFAOYSA-N	324.045	5.131	50	40	DKGB	
CCc1cc(C(=O)CCCCCBr)ccc1Cl	575359063	PBYAKIUWCYILOZ-UHFFFAOYSA-N	317.654	5.040	50	40	DKGB	
FS(F)(F)(F)(F)c1ccc(Cl)cc1Br	306161044	QWLKWRSJWGLFAG-UHFFFAOYSA-N	317.504	5.760	50	40	DKGB	
CCn1c(C)cc(/C=C(/C#N)c2ccc(C(F)(F)F)cc2)c1C	409072621	JWERMZZYMBBCLB-YBEGLDIGSA-N	318.342	5.208	50	40	DKGB	
N#C/C(=C/c1ccc(Cl)s1)c1ccc(C(F)(F)F)cc1	15224849	PSIOVHJIBJHYOU-YFHOEESVSA-N	313.731	5.484	50	40	DKGB	
CCCCSc1ccc(-c2ccc(N=C=S)c(F)c2)cc1	2049252	HOHSOYCNKXYGFQ-UHFFFAOYSA-N	317.454	6.119	50	40	DKGB	
ClCCCO[C@H]1c2ccccc2CSc2ccccc21	2187453	BGLLEZOKLKYPHL-KRWDZBQOSA-N	304.842	5.027	50	40	DKGB	
CC(C)(CCl)C(=O)c1cc(Cl)cc(Cl)c1Cl	309199046	WFGIIPQQTPUPSW-UHFFFAOYSA-N	300.012	5.095	50	40	DKGB	
Cc1cc(-c2csc(/C(C#N)=C\c3ccco3)n2)c(C)s1	96920811	KFSHIGDRXRTDET-GHXNOFRVSA-N	312.419	5.146	50	40	DKGB	
Clc1ccc2c(c1)C[C@H](Cl)c1cc(Cl)ccc1S2	2187532	SMNXLWWAUKCPEE-LBPRGKRZSA-N	315.652	5.981	50	40	DKGB	
N#C/C(=C/c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1	4791539	OTTMAONJSHHZSU-GDNBJRDFSA-N	322.820	5.528	50	40	DKGB	
CCCCCCC(=O)N/N=C(\CC)C12CC3CC(CC(C3)C1)C2	4651664	XCFNFGGCQMXFAY-DYTRJAOYSA-N	318.505	5.055	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1	34379417	YXLDVRUODWXMQC-RGEXLXHISA-N	321.383	5.294	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccc(F)cc2)o1)c1cccc(F)c1	409393660	RXDDJAIHUUXJER-PTNGSMBKSA-N	307.299	5.289	50	40	DKGB	
N#C/C(=C/c1ccc(N2CCCCC2)cc1F)c1cccc(F)c1	409389247	AQFIIHQYXLZDDS-BOPFTXTBSA-N	324.374	5.019	50	40	DKGB	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(C)o3)n2)c(C)c1	4903495	RGUWQWZBJSSALS-OQLLNIDSSA-N	320.417	5.393	50	40	DKGB	
CCCc1ccc(C(=O)/C(C#N)=C/c2ccc(Cl)cc2)cc1	5446728	LPCKWJKPVNFXKL-SFQUDFHCSA-N	309.796	5.082	50	40	DKGB	
CCCCC[C@@H](/C=C/C=C/CCCCCCCC(=O)O)OO	48015772	JDSRHVWSAMTSSN-WHLLTAFYSA-N	312.450	5.353	50	40	DKGB	
Cc1cc(CBr)cc(S(F)(F)(F)(F)F)c1	97949986	ZRHPUHTTXXCZFI-UHFFFAOYSA-N	311.113	5.547	50	40	DKGB	
N#C/C(=C/c1ccc(-c2cccc(Cl)c2)o1)c1cccc(F)c1	409394269	XYPFACNJXXLKBE-PTNGSMBKSA-N	323.754	5.803	50	40	DKGB	
N#CC1=C(/N=C/C2CCCCC2)c2ccccc2CC12CCCC2	4404466	YDXJSHGLWBSXKB-LFVJCYFKSA-N	318.464	5.689	50	40	DKGB	
N#C/C(=C\c1cccc(F)c1)c1nc2cc(Cl)ccc2s1	27542357	FIGPWKFENQKHNR-IZZDOVSWSA-N	314.772	5.153	50	40	DKGB	
CC1(C)C[C@@](C)(c2ccccc2)c2cc(N=C=S)ccc2N1	2299557	LOZMORPWPJDELL-IBGZPJMESA-N	308.450	5.321	50	40	DKGB	
CC1(C)CCC(c2ccc(Cl)cc2)=C(CBr)C1	85221224	XNGITAHSHNGSFS-UHFFFAOYSA-N	313.666	5.699	50	40	DKGB	
O=C(CCCCCBr)c1ccc(F)c2ccccc12	575357623	UIESBKZGEWMKBR-UHFFFAOYSA-N	323.205	5.117	50	40	DKGB	
CC(C)Oc1ccc2ccccc2c1/C=C(\C#N)c1ccccc1	409363431	LUEAYPOKMXRSKB-XMHGGMMESA-N	313.400	5.691	50	40	DKGB	
N#C/C(=C/c1cccs1)c1nc(-c2ccc(F)cc2)cs1	4010229	JVWVWZWJDSKVTI-WQLSENKSSA-N	312.394	5.075	50	40	DKGB	
CCCCOc1ccc(/C=C(\C#N)c2ccccc2)cc1OCC	76540527	XPGROHVTZOPZAO-XMHGGMMESA-N	321.420	5.328	50	40	DKGB	
Fc1ccc(CBr)c(Oc2ccc(Cl)cc2)c1	95917664	BFMHZWNYYINCLY-UHFFFAOYSA-N	315.569	5.166	50	40	DKGB	
C[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)[C@H](Cl)C[C@]4(C)[C@H]3CC[C@]12C	118928048	GGTLRTUUXWHKGB-WKILGAHCSA-N	322.920	5.452	50	40	DKGB	
Oc1c(Cl)cccc1SSc1cccc(Cl)c1O	1671479	ZZIPIARIESLNLN-UHFFFAOYSA-N	319.234	5.204	50	40	DKGB	
ClC[C@H](Cl)CCCCCCCC[C@@H](Cl)CCl	2539165	KCUBGXUKKHVDMK-VXGBXAGGSA-N	308.120	5.800	50	40	DKGB	
O=C([C@@H](Cl)c1ccccc1)n1c2ccccc2c2ccccc21	545615	BJSUEMXAMPBHAT-IBGZPJMESA-N	319.791	5.415	50	40	DKGB	
CC(C)[C@H](Cl)CC/C(CBr)=C(/Cl)CCl	104311017	RKFUUOCSKVSRRP-URLRMUCDSA-N	322.501	5.157	50	40	DKGB	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1	6575887	BQUHKIWKXUADCA-QNGOZBTKSA-N	309.368	5.143	50	40	DKGB	
Cc1cc(/C=C(/C#N)c2ccccc2)c(C)n1-c1ccc(F)cc1	12363776	JLIYQSRBMSULKM-UYRXBGFRSA-N	316.379	5.297	50	40	DKGB	
N#C/C(=C/c1c2ccccc2cc2ccccc12)c1ccccc1F	107986269	DQWDJPWTBKVHLS-JXAWBTAJSA-N	323.370	6.196	50	40	DKGB	
Cc1c(C)c(C)c([C@H](Cl)c2ccc(Cl)cc2)c(C)c1C	2577611	BIEAHTWLVQCDCS-GOSISDBHSA-N	307.264	6.210	50	40	DKGB	
Cc1ccc(-n2cccc2/C=C(/C#N)c2ccccc2F)cc1C	6079410	IXXKLPUGJICQDH-LGMDPLHJSA-N	316.379	5.297	50	40	DKGB	
CC1=C(C)SC(=C(C#N)c2nc3ccccc3s2)S1	4932031	YGSYBTHBPUSFHQ-UHFFFAOYSA-N	302.449	5.220	50	40	DKGB	
N#C/C(=C\c1ccc(N2CCCC2)cc1)c1ccc(Cl)cc1	567362	KJCYFMGMQPPCEV-GHRIWEEISA-N	308.812	5.004	50	40	DKGB	
Cc1ccc(C(=O)/C=C/C2=Cc3cccc(C)c3N[C@H]2Cl)cc1	23055299	PVGDHMBWMOVBIS-CTDFXDFQSA-N	323.823	5.116	50	40	DKGB	
ClCCN(CCCl)c1ccc(/N=N/c2ccccc2)cc1	4773883	XZWPPGBKMFWNGY-FMQUCBEESA-N	322.239	5.386	50	40	DKGB	
N#C/C=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1	76562500	OLAAVFHQTKVMAW-DUXPYHPUSA-N	304.176	5.109	50	40	DKGB	
N#C/C(=C/C=C/c1ccccc1)c1nc(-c2ccccc2)cs1	219057	LVKBGEWADSASKV-DQBOXZGESA-N	314.413	5.430	50	40	DKGB	
CC(C)[Si](Oc1c(Cl)cccc1Cl)(C(C)C)C(C)C	261828462	PCNJOJRQKBVEEU-UHFFFAOYSA-N	319.348	6.548	50	40	DKGB	
Fc1ccc(S(F)(F)(F)(F)F)cc1Br	103623669	WWDWBMKBLBGBOK-UHFFFAOYSA-N	301.049	5.246	50	40	DKGB	
Cc1c(/C=C(\C#N)c2ccc(Cl)cc2)c2ccccc2n1C	573963	VPCDFHLACDOPBR-RVDMUPIBSA-N	306.796	5.204	50	40	DKGB	
CC(C)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1	5068740	VQPQQCGFGIYLFE-LFIBNONCSA-N	304.418	5.484	50	40	DKGB	
Cc1ccc(C(=O)NN=C2CCCCCCCCCCC2)cc1	5413327	SZJPSVYLLJFLFS-UHFFFAOYSA-N	314.473	5.386	50	40	DKGB	
N#C/C(=C/c1cccc2ccccc12)c1nc2ccccc2s1	16526162	VVDZKRDVRZWHQR-VBKFSLOCSA-N	312.397	5.514	50	40	DKGB	
c1cnc2c(SSc3cccc4cccnc34)cccc2c1	160453	ZGPTTYFYQZTJQN-UHFFFAOYSA-N	320.442	5.582	50	40	DKGB	
ClCCN(CCCl)c1ccc(/C=C\c2ccccc2)cc1	5389880	UYWMEHDTIRHWEV-SREVYHEPSA-N	320.263	5.141	50	40	DKGB	
O=C(Cl)c1cc(Cl)cc(S(F)(F)(F)(F)F)c1	97949976	GLJCAZZLRUQUSD-UHFFFAOYSA-N	301.063	5.376	50	40	DKGB	
BrCCCCCCCCCCCc1ccccc1	2577023	YGENGEQZELQBSE-UHFFFAOYSA-N	311.307	6.135	50	40	DKGB	
COc1cc(C)c(/C=C(/C#N)c2ccccc2F)cc1C(C)C	107945483	PYTIJCYCTUGRNU-YBEGLDIGSA-N	309.384	5.330	50	40	DKGB	
C=CCn1cc(/C=C(\C#N)c2cccc(Cl)c2)c2ccccc21	408599222	QCVLGPFIRUPLIH-LFIBNONCSA-N	318.807	5.545	50	40	DKGB