smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(Cl)c1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-]	2024176	XENOYEWIJQMRIX-UHFFFAOYSA-N	361.728	5.144	50	50	FKGA	
CCOc1ccc(-c2csc(/C(C#N)=C\c3ccc(C(C)C)cc3)n2)cc1	4948381	TXBMJZXYVJSUBG-MOSHPQCFSA-N	374.509	6.396	50	50	FKGA	
C=CCc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(OCC)c1OCC	12363004	NOCORDLJUSHWCF-UYRXBGFRSA-N	367.876	5.930	50	50	FKGA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCl	13675373	SCJNCDSAIRBRIA-DOFZRALJSA-N	365.989	6.487	50	50	FKGA	in-vivo
CCOc1ccc(/C=C(/C#N)c2ccc(Br)cc2)c(OCC)c1	16401033	HILUQAVRBFKLFH-WJDWOHSUSA-N	372.262	5.311	50	50	FKGA	
ClC1=C(Cl)[C@]2(Cl)[C@@H]3C=C[C@H](Cl)[C@@H]3[C@@]1(Cl)C2(Cl)Cl	103604920	FRCCEHPWNOQAEU-AQCYNBHVSA-N	373.321	5.242	50	50	FKGA	
C[C@]12CCC[C@@H]1[C@H]1CC=C3C[C@@H](OC(=O)CCl)CC[C@]3(C)[C@@H]1CC2	254488211	JILNZFBOTCLXDL-IJJWSBNOSA-N	350.930	5.490	50	50	FKGA	
ClP1O[C@H]2CC[C@H]3CCCC[C@@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1	605655258	CLSPTHCYEZECMY-OMLNXSOASA-N	370.901	6.669	50	50	FKGA	
CC12CC3(C)CC(C)(C1)CC([C@H](Cl)C(=O)NC1CCCCC1)(C2)C3	4582981	SKIYEEKIJMVQEE-WXYKMOQMSA-N	351.962	5.429	50	50	FKGA	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccc(C(F)(F)F)cc1	5777240	MMKKXDZDQYUHEQ-GOSISDBHSA-N	366.342	5.077	50	50	FKGA	
COc1ccc(C(CCl)(CCl)c2ccc(OC)c(C)c2)cc1C	1575489	GUOLCWNTYYOCQT-UHFFFAOYSA-N	353.289	5.084	50	50	FKGA	
Clc1cccc(P(c2cccc(Cl)c2)c2cccc(Cl)c2)c1	100016459	QAPGHLJQIVDTPT-UHFFFAOYSA-N	365.627	5.405	50	50	FKGA	
CC(C)(C)c1ccc2c(c1)C(COC(=O)Cl)c1cc(C(C)(C)C)ccc1-2	2509867	PHUMWWRUIGKGNN-UHFFFAOYSA-N	370.920	6.769	50	50	FKGA	
Cc1ccc(C)n1-c1ccc(C(=O)N/N=C/c2cccc3ccccc23)cc1	4210825	OJIYIUFHPFMXHW-PCLIKHOPSA-N	367.452	5.011	50	50	FKGA	
O=C(Nc1cc2c3ccccc3ccc2c2ccccc12)C(Cl)Cl	1713240	KCCCYHFOLZSYRQ-UHFFFAOYSA-N	354.236	5.888	50	50	FKGA	
BrCc1c2ccccc2c(CBr)c2ccccc12	2173139	YHEMDXGFCREMGG-UHFFFAOYSA-N	364.080	5.783	50	50	FKGA	in-vitro
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccc(CC(C)C)cc3)nc12	6254495	HMDFVNSZUSAILV-UHFFFAOYSA-N	372.295	6.441	50	50	FKGA	
CCc1ccc(/C=N\NC(=O)c2csc3c2CC[C@@H](C(C)(C)C)C3)s1	17076703	MGPVAYKXAJULSW-PJICWNCHSA-N	374.575	5.287	50	50	FKGA	
CC(C)(C)C(=O)Nc1ccc(CO[Si](C)(C)C(C)(C)C)nc1Cl	169794079	VTWZFDHXSNZFHJ-UHFFFAOYSA-N	356.970	5.241	50	50	FKGA	in-vitro
CCN(CC)c1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(OC(C)C)c1	4955482	OOONRJPGQZXAQI-AQTBWJFISA-N	374.488	5.260	50	50	FKGA	aggregator
CC(C)(C)[Si](C)(C)OCc1cc2ncc(C#C[Si](C)(C)C)cc2o1	169794225	MZLQWINLXUAFEP-UHFFFAOYSA-N	359.618	5.579	50	50	FKGA	in-vitro
Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cccc2c1C(=O)Cl	6254295	INJDRYGFPUHNCM-UHFFFAOYSA-N	350.632	5.896	50	50	FKGA	
Cc1ccccc1N/C=C(\C#N)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	2906215	CVCRUUDEINYBJA-RVDMUPIBSA-N	362.414	5.003	50	50	FKGA	
CCOc1cccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)c1	6048444	OLVWVXGQHULMDD-UHFFFAOYSA-N	360.240	5.641	50	50	FKGA	
CCCCOc1cccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)c1	6042757	VNKUSUWBSHWQCW-UHFFFAOYSA-N	374.267	6.113	50	50	FKGA	
CCOc1ccccc1/C=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1	4020316	ZEZJUEGISKMJED-LFIBNONCSA-N	366.873	5.926	50	50	FKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1	53298151	GYKSRJSKTNFONI-DARPEHSRSA-N	358.570	6.618	50	50	FKGA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@H]1CCC21OCCO1	245239516	JWVPKJKRSPZPMN-GTYQWKCWSA-N	350.930	5.300	50	50	FKGA	
CC(C)(C)[Si](C)(C)OCc1cccc(CO[Si](C)(C)C(C)(C)C)c1	169935754	DRMYJIVOGSHQRP-UHFFFAOYSA-N	366.694	6.730	50	50	FKGA	in-vitro
CC(C)(C)c1ccc(/C=N/NC(=O)CCSc2ccc(Cl)cc2)cc1	2954325	GFXKNMNFWBJXNV-HYARGMPZSA-N	374.937	5.270	50	50	FKGA	
Cc1cc(C)c(C(=O)[C@H](Br)c2c(C)cc(C)cc2C)c(C)c1	4532313	RVJWTMSXVCTBIL-LJQANCHMSA-N	359.307	5.856	50	50	FKGA	
CC(C)[C@@H](c1ccccc1)N(O[C@@H](C)c1ccc(CCl)cc1)C(C)(C)C	42784436	WZYBDTCNEIULNZ-AVRDEDQJSA-N	373.968	6.916	50	50	FKGA	
CCc1ccc(/C=N\NC(=O)c2csc3c2CC[C@H](C(C)(C)C)C3)s1	17076702	MGPVAYKXAJULSW-GMDDEGIZSA-N	374.575	5.287	50	50	FKGA	
Cc1cc(C)c(C(=O)[C@@H](Br)c2c(C)cc(C)cc2C)c(C)c1	3131428	RVJWTMSXVCTBIL-IBGZPJMESA-N	359.307	5.856	50	50	FKGA	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@H]1c1ccc(C(F)(F)F)cc1	5777242	MMKKXDZDQYUHEQ-SFHVURJKSA-N	366.342	5.077	50	50	FKGA	
CCOc1cc(C(=O)Cl)ccc1OCc1ccc(Cl)c(Cl)c1	40451524	LBWRJVZXUYDTOA-UHFFFAOYSA-N	359.636	5.350	50	50	FKGA	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccccc1Cl	5725320	LLJRTNDDTJTOPE-XLXMKANJSA-N	368.908	5.281	50	50	FKGA	
Cc1c(CCl)ncn1C(c1ccccc1)(c1ccccc1)c1ccccc1	34617566	AHHFSTCSFJWTEF-UHFFFAOYSA-N	372.899	5.771	50	50	FKGA	in-vitro
N#C/C(=C/c1ccccc1OCc1cccc([N+](=O)[O-])c1)c1ccc(F)cc1	5051005	ZGKKFCBRDPBBLM-UYRXBGFRSA-N	374.371	5.377	50	50	FKGA	
C(=NC1CCCCC1)c1ccccc1P(c1ccccc1)c1ccccc1	1857524232	CWYDMJZWNROFGL-UHFFFAOYSA-N	371.464	5.196	50	50	FKGA	
Cc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(C)n1-c1ccccc1Cl	4809720	AYGUZHXOWLNCFE-SFQUDFHCSA-N	372.859	5.688	50	50	FKGA	
CC[C@H](C)c1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	6121264	ITWIHPFZOQCATQ-LBPRGKRZSA-N	358.268	6.448	50	50	FKGA	
COc1cccc(/C=C(/C#N)c2cccc(C(F)(F)F)c2)c1OC(C)C	12382738	WZAPQEPIMCENPT-YBEGLDIGSA-N	361.363	5.565	50	50	FKGA	
C[C@@H]1C[C@@]23CC(=O)CC[C@@H](CCC2=CC1=O)[C@@H]3O[Si](C)(C)C(C)(C)C	169829611	VPQPFZHZQYLRHH-CMCRGWCASA-N	362.586	5.062	50	50	FKGA	
CCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1	4837447	YUHOWZXXWYJBEO-LFIBNONCSA-N	366.873	5.926	50	50	FKGA	
O=[P@](Cl)(C1C2CC3CC(C2)CC1C3)C12CC3CC(CC(C3)C1)C2	137305603	ZMCFEFZBSRDUPR-HECUNRSWSA-N	352.886	6.297	50	50	FKGA	
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](O)CCCC(=O)OOC	64858185	KHBBAWJSNJGKAJ-YJSMBUJGSA-N	350.499	5.208	50	50	FKGA	in-vitro
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OP(=O)(c1ccccc1)c1ccccc1	100696692	YKGNSDOKNWFVRS-YUXAGFNASA-N	356.446	5.393	50	50	FKGA	
CC(C)=C1CC[C@H]2CCC3=CC(=O)C[C@H]1[C@H]3[C@H]2O[Si](C)(C)C(C)(C)C	257358123	RUADKSFDOJMTGJ-IDCXYZFESA-N	360.614	6.049	50	50	FKGA	
CCCCc1ccc(OCC(=O)NN=C2CCC(C(C)(C)C)CC2)cc1	4372658	AZCODXBJXYANQB-UHFFFAOYSA-N	358.526	5.117	50	50	FKGA	
N#C/C(=C\c1cccc(Oc2ccccc2)c1)c1nc(O)c2ccccc2n1	3945064	JMDYLYAIZVBZNT-GHRIWEEISA-N	365.392	5.192	50	50	FKGA	
Cc1cc(-c2ccc(NC(=O)CCl)cc2)nc2ccc3ccccc3c12	20353670	USTYJTBWJVCAKG-UHFFFAOYSA-N	360.844	5.541	50	50	FKGA	
N#C/C(=C\c1ccc(O)cc1)c1nc(-c2ccc(Cl)cc2Cl)cs1	5008839	GDSFZOJFSXBOEV-KPKJPENVSA-N	373.264	5.887	50	50	FKGA	
CC(C)(C)C(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1ccccc1	17073474	CFLJVFVFXCFQKP-JXAWBTAJSA-N	355.441	5.061	50	50	FKGA	
CCCCCCCCC[C@@H](CCCCCCC)COC[C@H](O)CCl	101016403	NZFZKSVPSFTPLA-NHCUHLMSSA-N	363.026	6.720	50	50	FKGA	
Cc1ccsc1/C=C(/C#N)c1nc2cc(C(F)(F)F)ccc2s1	96577959	QKTQIMPJEXGYIV-POHAHGRESA-N	350.390	5.749	50	50	FKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3ccccc3Cl)n2)cc1	3997737	QGBCVIRJTYEEGD-XNTDXEJSSA-N	352.846	5.536	50	50	FKGA	
CC[C@H]1[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C(=O)CC[C@@H]3[C@H]2C[C@H]1C	169830658	UAVBOKFAPLOIIB-QYSKAWQBSA-N	350.619	5.674	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(Cl)cc3)n2)c(C)c1	3998026	MWQNCCOSFSYLEB-MHWRWJLKSA-N	350.874	6.145	50	50	FKGA	
C/C(=N\NC(=O)c1cc(C2CC2)nc2ccccc12)c1ccc(C(C)C)cc1	4651605	JLUJOWFIPSWHMX-WGOQTCKBSA-N	371.484	5.390	50	50	FKGA	
CCCCCCC[C@H](CCI)CCCCCC	261507642	KQHQQLHWHQCSMC-MRXNPFEDSA-N	352.344	6.759	50	50	FKGA	
N#C/C(=C/c1ccccc1OCc1ccccc1C#N)c1ccc(Cl)cc1	2849149	XEXGFQSCKKWRGI-BKUYFWCQSA-N	370.839	5.855	50	50	FKGA	
N#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)c1ccccc1F	1071254	MMYGBKPGVGRSCO-SDNWHVSQSA-N	368.205	5.912	50	50	FKGA	
C[C@@H]1[C@@H](N(Cc2c(F)cccc2Cl)C(=O)[C@H](F)Cl)CCC[C@H]1C	2325898396	AKBSYXQYQNJRCZ-OVTCNUJSSA-N	364.263	5.167	50	50	FKGA	
COc1cc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)ccc1O	4673093	BJDRGQBCMPMOLE-RIYZIHGNSA-N	368.845	5.242	50	50	FKGA	
CC(C)(c1ccc(OC(=O)Cl)cc1)c1ccc(OC(=O)Cl)cc1	2169676	MMWCQWOKHLEYSP-UHFFFAOYSA-N	353.201	5.488	50	50	FKGA	biogenic,in-vitro
N#C/C(=C/c1c[nH]c2ccccc12)c1nc2cc(C(F)(F)F)ccc2s1	96585514	PQJLKKQVSYJRRV-XFFZJAGNSA-N	369.371	5.861	50	50	FKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CCC(=O)[C@H]2C1=O)[C@@H]3O[Si](C)(C)C(C)(C)C	216490758	WSJMUQNUGHFXEO-MZANLXKOSA-N	364.602	5.141	50	50	FKGA	
CCOc1ccc(Cl)cc1/C=C(\C#N)c1nc2cc(C)c(C)cc2[nH]1	4809659	BMNTZGURCMYNRZ-OQLLNIDSSA-N	351.837	5.296	50	50	FKGA	
Cc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccccc1F	12363412	URDQXRRPZXWOFX-PDGQHHTCSA-N	361.376	5.206	50	50	FKGA	
C[C@@H]1C[C@@]23CC(=O)CC[C@@H](CCC2=CC1=O)[C@H]3O[Si](C)(C)C(C)(C)C	216467749	VPQPFZHZQYLRHH-BHUMEAIXSA-N	362.586	5.062	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc([N+](=O)[O-])cc3)n2)c(C)c1	4010485	XPCIFAUBUNOLLD-MHWRWJLKSA-N	361.426	5.399	50	50	FKGA	
CC1=C(C#N)[C@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1	759430	ZSKGAPQDYYYXQF-KRWDZBQOSA-N	361.272	5.121	50	50	FKGA	
N#C/C=C/c1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1	140777926	PIYOFQNVWJUYPC-LICLKQGHSA-N	361.448	5.260	50	50	FKGA	
C[C@@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101011106	BQEDFQVPOZFCEZ-QFIPXVFZSA-N	367.452	5.742	50	50	FKGA	
COc1ccc(/C=C(\C#N)c2ccc(C(=O)c3ccc(F)cc3)s2)cc1	3048814	PHECJEHVQXMKIY-FOWTUZBSSA-N	363.413	5.191	50	50	FKGA	
C[C@]1(O[Si](C)(C)C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@]21C	253527904	QIUQOXIBUBXJBO-IBJQYKMBSA-N	360.614	5.738	50	50	FKGA	
CCO/C=N/C1=C(C#N)[C@H](c2ccc(C)cc2)c2ccc3ccccc3c2O1	1547138031	TXIGLHCULFBUIW-QVGKIPNLSA-N	368.436	5.473	50	50	FKGA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[P@](=O)(F)OC	17654244	KWKZCGMJGHHOKJ-NTNVCBRRSA-N	370.489	7.941	50	50	FKGA	in-vivo
c1ccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)cc1	79572681	PTLOPIHJOPWUNN-UHFFFAOYSA-N	353.405	5.496	50	50	FKGA	
CCCOc1ccc(C(=O)N/N=C/c2cccc(Oc3ccccc3)c2)cc1	2900176	GITHSEDQUHHABJ-JJIBRWJFSA-N	374.440	5.032	50	50	FKGA	
C[C@@H](Cl)[C@@](C)(Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	3130220	IWELGHBGTBEGSJ-BDJLRTHQSA-N	366.826	5.138	50	50	FKGA	
N#C/C(=C/c1ccc2c(c1)OCO2)c1nc2cc(C(F)(F)F)ccc2s1	33547819	WAKPCDKJJLTZFD-WZUFQYTHSA-N	374.343	5.108	50	50	FKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C/c3ccc(O)cc3)n2)cc1	4844191	LPLCTZPLKRGWAT-CPNJWEJPSA-N	360.482	5.922	50	50	FKGA	
N#C/C(=C\c1ccccc1Oc1ccc(Cl)cc1Cl)c1cccs1	6926808	VPRJWTZOCPLETQ-GXDHUFHOSA-N	372.276	6.911	50	50	FKGA	
Cc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)s1	1476781	GUOOSOIFXIEAGZ-OEAKJJBVSA-N	371.465	5.036	50	50	FKGA	
CC[C@H](C)c1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)cc1	6121243	QQWSVJXORDFDGA-LBPRGKRZSA-N	372.295	6.756	50	50	FKGA	
CC(C)CCCCCCCCCCCCCCC[C@H]1CC(=O)OC1=O	100513985	XRAJHWOOOMPDFP-FQEVSTJZSA-N	352.559	6.584	50	50	FKGA	
Cc1cc2nc(/C(C#N)=C/c3ccc(F)c(Br)c3)[nH]c2cc1C	4821022	OPKZKHFVYVDOBO-NTUHNPAUSA-N	370.225	5.146	50	50	FKGA	
ClC1=C(Cl)[C@]2(Cl)[C@@H]3C=C[C@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl	103604911	FRCCEHPWNOQAEU-QRDUTXOSSA-N	373.321	5.242	50	50	FKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1cccc(Cl)c1Cl	823027	CKHUGCNDTHBFLG-KRWDZBQOSA-N	367.235	5.365	50	50	FKGA	
C/C=C/C(=O)Oc1c([C@H](C)CCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-]	2034175	NIOPZPCMRQGZCE-OMDQHUAHSA-N	364.398	5.058	50	50	FKGA	in-vitro
CCOc1ccc(-c2csc(/C(C#N)=C/c3cccc(Cl)c3)n2)cc1	3997859	SCOVZFOSYPYCRK-MHWRWJLKSA-N	366.873	5.926	50	50	FKGA	
CC1=C[C@@H]2CCC(=O)C[C@@H]2[C@H]([C@H](CO[Si](C)(C)C(C)(C)C)C(C)C)C1	169833207	JLLMERMRIPANLJ-MJUUVYJYSA-N	364.646	6.232	50	50	FKGA	
O=C(Cl)c1cc(Cl)ccc1OCc1c(Cl)cccc1Cl	40451554	HUFBTJJLYGYDSR-UHFFFAOYSA-N	350.028	5.605	50	50	FKGA	
CCCCCCCC/C=C/CCCCCCCCCCCC(=O)Cl	85659323	JNKSXSJNLXMTSV-MDZDMXLPSA-N	357.022	8.350	50	50	FKGA	
O=C(NN=C1CCCC1)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1	1230531	HLHCUKLTIYNSHS-UHFFFAOYSA-N	351.837	5.148	50	50	FKGA	
CC12CC3(C)CC(C)(C1)CC([C@@H](Cl)C(=O)NC1CCCCC1)(C2)C3	4582982	SKIYEEKIJMVQEE-DPYIETLKSA-N	351.962	5.429	50	50	FKGA	
CC(C)[C@@H]1CC[C@@]2(C)[C@H]1CC(O[Si](C)(C)C)=C[C@H]2CCC1OCCO1	169833437	QJBSWPSEHPYCMY-BOFXEDATSA-N	366.618	5.583	50	50	FKGA	
CCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1O[C@H](C)CC	4978840	QCXWBUWZTYPFHU-YHZJOHHESA-N	361.445	5.203	50	50	FKGA	
N#Cc1ccccc1-c1ccc(C(Br)Br)cc1	77286087	JFOGXCVQPLGLLD-UHFFFAOYSA-N	351.041	5.014	50	50	FKGA	in-vitro
COc1ccc(N/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1	2493976	BHECLFNLOLGOLL-KAMYIIQDSA-N	367.861	5.449	50	50	FKGA	
Cl[C@]1(Br)c2ccccc2[C@H](Br)[C@H]2C=CC=C[C@H]21	170621325	ZQASRTHFLYVJSG-FRJFDASCSA-N	374.503	5.281	50	50	FKGA	
O=P1(Cl)Oc2ccc3ccccc3c2-c2c(ccc3ccccc23)O1	100694192	BAOVHFLYCHKNQM-UHFFFAOYSA-N	366.740	6.778	50	50	FKGA	
Cc1ccccc1NC(=O)/C(C#N)=C\c1cc(C)n(C2CCCCC2)c1C	5059258	NXUSPGKVTIIBGO-ZHZULCJRSA-N	361.489	5.464	50	50	FKGA	
CCCP(=O)(CCC)CCP(=O)(c1ccccc1)c1ccccc1	1994616	AROYHYSWKSDGGT-UHFFFAOYSA-N	362.390	5.184	50	50	FKGA	
COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(/C#N)c2ccc(F)cc2)o1	16399911	QVRCJBGYGYLJNC-UVTDQMKNSA-N	364.332	5.067	50	50	FKGA	
Cc1ccc(/C=C2\CCC3=C2OC(N)=C(C#N)[C@@H]3c2ccc(C)cc2)cc1	714363	VOQKAJAXRLCSAF-OOIVEFLKSA-N	354.453	5.243	50	50	FKGA	
C/C(=N\NC(=O)CCn1c2ccccc2c2ccccc21)c1ccc(C)cc1	5588044	ZLMNJTSFYRTGEA-XIEYBQDHSA-N	369.468	5.033	50	50	FKGA	
CC[C@H](C)c1ccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)cc1	6121201	BGLVZBUMDPNCGL-AWEZNQCLSA-N	351.877	6.411	50	50	FKGA	
Cc1cccc2c(C(=O)Cl)cc(-c3ccc(OCC(C)C)cc3)nc12	6318401	ZDDHSBRDOFHAEN-UHFFFAOYSA-N	353.849	5.624	50	50	FKGA	
CC(C)Oc1ccc2ccccc2c1/C=C(\C#N)c1ccc([N+](=O)[O-])cc1	2857034	OWTDGAICEVOKDT-QGOAFFKASA-N	358.397	5.599	50	50	FKGA	
CCCCCCCCCCCCCCCC(=O)OC(=O)[C@H]1CCCN1O	100047430	YDXJJDRXKAQBIE-LJQANCHMSA-N	369.546	5.391	50	50	FKGA	in-vitro
CC1=C([C@H](CCC2OCCO2)O[Si](C)(C)C(C)(C)C)[C@H](C(C)C)CC1	169832435	XYVSSJFSHUZBKD-ROUUACIJSA-N	368.634	5.912	50	50	FKGA	
Cc1cc(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)ccc1[N+](=O)[O-]	4149548	YDIYHRFMRJRUQQ-RVDMUPIBSA-N	370.368	5.104	50	50	FKGA	
C1=CC(=CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C=CC1	101020840	ZCMNPNVXWFPCIC-UHFFFAOYSA-N	367.452	5.423	50	50	FKGA	
Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1	1562198	AHXGXXJEEHFHDK-UHFFFAOYSA-N	350.464	6.204	50	50	FKGA	aggregator,biogenic,in-vitro
CCOc1ccc(/C=C(/C#N)c2ccc(Cl)cc2Cl)cc1Cl	15768600	OZBNESKJDZPYKP-GHXNOFRVSA-N	352.648	6.110	50	50	FKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(OCCCC)cc1	102302791	KGYFBDIOXZNGQG-HIXSDJFHSA-N	374.569	6.237	50	50	FKGA	
Cc1ccccc1/C(C#N)=C/c1ccccc1/C=C(\C#N)c1ccccc1C	2549236	CXTMKSVBOIJBLN-DFEHQXHXSA-N	360.460	6.432	50	50	FKGA	
Cc1c(-c2cccc(Cl)c2)nc2c(Cl)cccc2c1C(=O)Cl	6254296	HFAFKCPHTRKQMH-UHFFFAOYSA-N	350.632	5.896	50	50	FKGA	
C[C@@]12CCC[C@@H]1[C@H]1CC=C3C[C@H](OC(=O)CCl)CC[C@]3(C)[C@@H]1CC2	254488212	JILNZFBOTCLXDL-TWYNJABESA-N	350.930	5.490	50	50	FKGA	
CC1CCC(=C(C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)CC1	859180	GUOSVWHMHFUXPT-UHFFFAOYSA-N	362.454	5.404	50	50	FKGA	aggregator
Cc1ccccc1/C=C(\C#N)c1ccc(/C(C#N)=C/c2ccccc2C)cc1	2549191	BYCCSXRQLHDCHM-RYQLWAFASA-N	360.460	6.432	50	50	FKGA	
CC(C)N(C(=S)SSC(=S)N(C(C)C)C(C)C)C(C)C	1672281	ZUYREEAWHZRZDX-UHFFFAOYSA-N	352.660	5.175	50	50	FKGA	
CCCOc1cccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)c1	6044078	GNBGRBKWNLPADJ-UHFFFAOYSA-N	374.267	6.031	50	50	FKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/C=C\c3ccccc3)cc2)cc1	12954761	YUOMFXDGUWICCH-SJNNWKKQSA-N	370.452	5.003	50	50	FKGA	
C[C@]1(O[Si](C)(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	250855978	QIUQOXIBUBXJBO-ZCPXKWAGSA-N	360.614	5.738	50	50	FKGA	
C[C@]12CC[C@@H](Cl)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1	253617382	JWVPKJKRSPZPMN-RKGSWTEASA-N	350.930	5.300	50	50	FKGA	
ClCc1cc(Br)ccc1Oc1ccc(Cl)c(Cl)c1	300494627	QNYZXMYILYDBQG-UHFFFAOYSA-N	366.469	6.287	50	50	FKGA	
C[C@H]1CCC/C(=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)C1	2937165	LIDOIILJKUMCQF-FSLWVPIDSA-N	362.454	5.404	50	50	FKGA	
ClC1c2ccccc2C(c2ccccc2)(c2ccccc2)c2ccccc21	71782914	YXAJLCTUHJWERV-UHFFFAOYSA-N	366.891	6.711	50	50	FKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3sccc3C)n2)cc1	5061152	KDTUVGPYISAJDG-XNTDXEJSSA-N	352.484	5.643	50	50	FKGA	
CCCCC/C(=N/NC(=O)c1cccc(Br)c1)c1ccccc1	4178173	XHADQEJICKPULN-UZYVYHOESA-N	373.294	5.164	50	50	FKGA	
COc1cccc(-c2csc(/C(C#N)=C\Nc3ccc(C)c(C)c3)n2)c1	100368723	ZSMUXJZDTJQGRA-ATVHPVEESA-N	361.470	5.412	50	50	FKGA	
COc1cccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1	4010618	OIGBTBPEOAZVRJ-OQLLNIDSSA-N	352.846	5.536	50	50	FKGA	
CC(C)COc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	5908019	UVZHBTYMZLYRAU-UHFFFAOYSA-N	374.267	5.969	50	50	FKGA	
c1ccc([P+](CC2CCCCC2)(c2ccccc2)c2ccccc2)cc1	100007193	UDIUWZYBBFFROK-UHFFFAOYSA-N	359.473	5.561	50	50	FKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1	3997836	NJVRUBPZHMAEDG-OVCLIPMQSA-N	371.292	6.490	50	50	FKGA	
CCc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	19770212	JZNYRBSYJSEXBY-GBXCKJPGSA-N	368.480	5.134	50	50	FKGA	
N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1	4795176	NMGWUDZLNGJZDC-VGOFMYFVSA-N	366.829	5.256	50	50	FKGA	
N#CC1=C(Br)N[C@H](c2ccc(Cl)cc2)C=C1c1ccccc1	19912996	FEEJGFAYVQNLHR-KRWDZBQOSA-N	371.665	5.198	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(Cl)cc1	102287631	WUSVYJXKJAYRKA-PTGBLXJZSA-N	364.961	6.491	50	50	FKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1ccc(C(F)(F)F)cc1	753410	RGIPDGLOLLZFMC-SFHVURJKSA-N	366.342	5.077	50	50	FKGA	
Cc1ccccc1/C=C(\C#N)c1nc(-c2ccc(Cl)cc2Cl)cs1	5008852	KIWFMRNHXSOMEW-RIYZIHGNSA-N	371.292	6.490	50	50	FKGA	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccc(-c2ccccc2)cc1	2842541	HZBPKXFLPRFWRC-YDZHTSKRSA-N	369.251	5.424	50	50	FKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1cccc(C(F)(F)F)c1	756574	BYTWEWMCVHZFQI-SFHVURJKSA-N	366.342	5.077	50	50	FKGA	
Cc1ccc(S[C@@H](C)C(=O)NN=C(c2ccccc2)c2ccccc2)cc1	5746507	UYPKFYQYMBPIMM-SFHVURJKSA-N	374.509	5.044	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OCC)cc1	102290544	ITQLPVHFBFUEPK-HIXSDJFHSA-N	374.569	6.237	50	50	FKGA	
O=C(OC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl	101360336	MEIRCVABHWFXDR-UHFFFAOYSA-N	364.011	5.297	50	50	FKGA	
Cl/C=C(\Cl)[C@H](Cl)[C@@H](Cl)C(Cl)(Cl)C(Cl)Cl	102315136	ZLAGTGNESILSGN-VNTVRXSCSA-N	359.722	5.498	50	50	FKGA	
C[C@@]12C[C@@H](Br)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257350302	WDTWEWZLXQZFPG-OAECSROHSA-N	353.344	5.362	50	50	FKGA	
CN(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	98050245	ZHNDIBIWARRRHC-UHFFFAOYSA-N	368.440	5.032	50	50	FKGA	
CC[Si](CC)(CC)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1	196275332	IBZUYVBRWOKYBZ-QFIPXVFZSA-N	367.609	5.704	50	50	FKGA	
N#C/C(=C/c1cn(Cc2ccccc2)c2ccccc12)c1ccc(C#N)cc1	1128005	MBOIZXZZHRIBQI-HMAPJEAMSA-N	359.432	5.625	50	50	FKGA	
N#C/C(=C\c1ccccc1Sc1ccccc1)c1ccc([N+](=O)[O-])cc1	2847042	PIVOTYDSNDRDPR-NBVRZTHBSA-N	358.422	5.810	50	50	FKGA	
CCc1ccc(/C=C(\C#N)c2nc(-c3ccc4c(c3)OCO4)cs2)cc1	4311698	BRURHRXYVZPZOZ-RQZCQDPDSA-N	360.438	5.165	50	50	FKGA	
FS(F)(F)(F)(F)c1ccc2cc(-c3ccc(Cl)cc3)[nH]c2c1	103861095	LWQBJUGFXPLWCZ-UHFFFAOYSA-N	353.743	7.146	50	50	FKGA	
ClP1O[C@H]2CC[C@@H]3CCCC[C@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1	605655259	CLSPTHCYEZECMY-ONBKAQFISA-N	370.901	6.669	50	50	FKGA	
C[Si](C)(CC[C@@H]1C[C@H]2C=C[C@H]1C2)O[Si](C)(C)CC[C@H]1C[C@H]2C=C[C@H]1C2	170160657	UWRFNCCYPBVADT-KKFDQILXSA-N	374.717	6.618	50	50	FKGA	
Cc1cc([N+](=O)[O-])cc(C)c1OC(=O)Nc1c(Cl)cccc1Cl	1590802	JVVJUNRSTFONCP-UHFFFAOYSA-N	355.177	5.129	50	50	FKGA	
C/C(=N\NC(=O)c1csc2c1CCCC2)c1cc(Cl)sc1Cl	4651563	SSQZCNJROPPIMK-QGMBQPNBSA-N	373.330	5.149	50	50	FKGA	
N#C/C(=C\Nc1ccccc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	1191417	PJODTZCFDJCDNW-JLHYYAGUSA-N	372.280	6.093	50	50	FKGA	
COc1ccc(/C=C(/C#N)c2nc3cc(C(F)(F)F)ccc3s2)cc1	96578028	XONMHENBVOLXCI-WQLSENKSSA-N	360.360	5.388	50	50	FKGA	
C[C@]1(O[Si](C)(C)C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	253527905	QIUQOXIBUBXJBO-JVTHYKSUSA-N	360.614	5.738	50	50	FKGA	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccc(C(C)(C)C)cc1)c1ccccc1Cl	5725314	LLJRTNDDTJTOPE-UCCMKQODSA-N	368.908	5.281	50	50	FKGA	
CC(C)[C@H](c1ccccc1)N(O[C@H](C)c1ccc(CCl)cc1)C(C)(C)C	101234447	WZYBDTCNEIULNZ-XMSQKQJNSA-N	373.968	6.916	50	50	FKGA	
N#C/C(=C\c1ccc(Br)o1)c1nc(-c2ccccc2)cs1	4010478	QSSJLRJJVFMUTL-XYOKQWHBSA-N	357.232	5.230	50	50	FKGA	
CCc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1	16513720	UVGNQXSIEOWBES-BOPFTXTBSA-N	350.874	6.090	50	50	FKGA	
N#C/C(=C/c1ccc(-c2ccccc2)cc1)c1nc(-c2ccccc2)cs1	4309334	MRQXJPBWZKGZPM-JCMHNJIXSA-N	364.473	6.541	50	50	FKGA	
CCCOc1cccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)c1	6043864	QNRLYXFYXQPCBI-UHFFFAOYSA-N	353.849	5.686	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(N(C)C)cc1	102287724	HQMPAWMHCGGOSQ-HIXSDJFHSA-N	373.585	5.904	50	50	FKGA	
CCOc1ccc(C2=C(C=O)[C@H](c3ccccc3C)c3ccccc3O2)cc1	690198	ZKFOAZZUNKNAOW-XMMPIXPASA-N	370.448	5.528	50	50	FKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cccc4ccccc34)n2)cc1	3997602	IMNXQUYCCCWXQM-CPNJWEJPSA-N	368.461	6.036	50	50	FKGA	
N#C/C(=C\c1cccs1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	3995813	IBUYLWBMNJDMHV-IZZDOVSWSA-N	363.294	6.243	50	50	FKGA	
CSc1nc2ccccc2cc1/C=C(\C#N)c1ccc(Cl)c(Cl)c1	4053151	DUFRITUPSZKACX-OQLLNIDSSA-N	371.292	6.328	50	50	FKGA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(/C#N)c2ccc(F)cc2)o1	5067828	IUXXRYAUVCYEEB-UVTDQMKNSA-N	364.332	5.067	50	50	FKGA	
Cc1ccc(NP(=O)(Nc2ccc(C)cc2)Nc2ccc(C)cc2)cc1	17595809	NUIMACVJPXHSLA-UHFFFAOYSA-N	365.417	6.356	50	50	FKGA	
Cc1cc(C)c2nc(-c3ccccc3OC(C)C)cc(C(=O)Cl)c2c1	6255398	GICMVYGVBLMISM-UHFFFAOYSA-N	353.849	5.685	50	50	FKGA	
CCc1ccc(/C=C(C#N)\C(O)=N\c2cc([N+](=O)[O-])ccc2Cl)s1	6958698	PCRPPOFCBZJXOG-YFHOEESVSA-N	361.810	5.067	50	50	FKGA	
O=C(N/N=C(\C=C\c1ccccc1)c1ccccc1)[C@H]1C[C@@H]1c1ccccc1	22017258	BYYTZKZABZPZDA-LXLLWONHSA-N	366.464	5.024	50	50	FKGA	
CCOc1c(Cl)cc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)cc1Cl	4739789	KWIMBLKNYXTMFT-QPEQYQDCSA-N	372.255	5.641	50	50	FKGA	
N#C/C(=C\c1ccco1)c1nc(-c2ccc(Br)cc2)cs1	4813887	COOXZOLWMKWVQI-XYOKQWHBSA-N	357.232	5.230	50	50	FKGA	
CCC/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1cccs1	4651716	JROYKEIDAMWWMH-DYTRJAOYSA-N	356.491	5.004	50	50	FKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)c3nc(-c4ccccc4)cs3)o2)cc1	4523306	WHXIOJPWEFPVSB-CPNJWEJPSA-N	368.461	6.443	50	50	FKGA	
N#C/C(=C/c1ccccc1OCc1ccccc1F)c1ccc([N+](=O)[O-])cc1	13546458	IYVHRCBBPBSSDT-UYRXBGFRSA-N	374.371	5.377	50	50	FKGA	
CCCCCCCCCCCCCCCCCC[Si](OC)(OC)OC	169743164	SLYCYWCVSGPDFR-UHFFFAOYSA-N	374.682	7.126	50	50	FKGA	in-vitro
CC(C)Oc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c(OC(C)C)c1	5028274	XXKBJEKNXVOZLJ-BOPFTXTBSA-N	361.445	5.201	50	50	FKGA	
CCCOc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	6043656	NNNSFTOXHLXAFB-UHFFFAOYSA-N	360.240	5.723	50	50	FKGA	
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccc(C(C)(C)C)cc3)nc12	6254493	OEKKTIRITXKVKN-UHFFFAOYSA-N	372.295	6.540	50	50	FKGA	
COc1ccc(-c2csc(/C(C#N)=C\C=C\c3ccccc3)n2)cc1OC	13774571	JVGFOOQEETWGPN-CVCOPPNTSA-N	374.465	5.448	50	50	FKGA	
CC(C)(C)OC(=O)n1c(O)cc2cc(O[Si](C)(C)C(C)(C)C)ccc21	261494444	XTBWVPUVMUAFLO-UHFFFAOYSA-N	363.530	5.514	50	50	FKGA	
Cc1ccccc1/C=C(/C#N)c1nc(-c2cc3ccccc3oc2=O)cs1	5059436	ZDFWEKKBHBSONE-YVLHZVERSA-N	370.433	5.289	50	50	FKGA	
N#C/C(=C(/O)c1ccccc1F)c1nc2cc(C(F)(F)F)ccc2s1	101018204	AAIFGBMIUDGWIE-PTNGSMBKSA-N	364.323	5.404	50	50	FKGA	
N#CC(=C1CCCCC1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	754738	RQQGDESOUDUFKE-UHFFFAOYSA-N	356.494	6.718	50	50	FKGA	
N#C/C(=C\c1c[nH]c2ccccc12)c1nc2cc(C(F)(F)F)ccc2s1	5041580	PQJLKKQVSYJRRV-YRNVUSSQSA-N	369.371	5.861	50	50	FKGA	
Cc1ccc2nc(-c3ccc(Br)cc3)cc(C(=O)Cl)c2c1	6279206	YETYEXKFQLAKGS-UHFFFAOYSA-N	360.638	5.352	50	50	FKGA	
COc1ccccc1-c1ccccc1P(c1ccccc1)c1ccccc1	59188648	HKPVWDCYRDZOLZ-UHFFFAOYSA-N	368.416	5.120	50	50	FKGA	
Cc1ccccc1/C=C1\CCCC2=C1OC(N)=C(C#N)[C@@H]2c1ccccc1C	650522	LRFWUPDHXGDEFZ-CMYVBNMBSA-N	368.480	5.633	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2cccc(F)c2)cc1)c1cccc([N+](=O)[O-])c1	12393022	RVWYOIYRZANWHV-ODLFYWEKSA-N	374.371	5.377	50	50	FKGA	
Cc1ccccc1COc1ccccc1/C=C(/C#N)c1nc2ccccc2[nH]1	4423462	PVVAZZAMELFRMI-ZHZULCJRSA-N	365.436	5.515	50	50	FKGA	
O=C(CCCC[C@H]1CCSS1)N[C@@H]1CCCc2c1[nH]c1ccccc21	409415080	SQCBPMUXODHOFG-KBXCAEBGSA-N	374.575	5.376	50	50	FKGA	biogenic
Cc1ccccc1-c1ccccc1P(c1ccccc1)c1ccccc1	59188649	GUENDLLDUNRPIC-UHFFFAOYSA-N	352.417	5.420	50	50	FKGA	
Cc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	68568699	SOSFPIJMDQEVHN-UHFFFAOYSA-N	367.452	5.489	50	50	FKGA	biogenic
O=C(N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1ccccc1	2054961	KQJAQSMXAJUWLD-SRZZPIQSSA-N	359.212	5.017	50	50	FKGA	
O=C(CCCC[C@@H]1CCSS1)N[C@H]1CCCc2c1[nH]c1ccccc21	409415081	SQCBPMUXODHOFG-KDOFPFPSSA-N	374.575	5.376	50	50	FKGA	biogenic
Cc1ccc(-c2nn3c(-c4ccccc4)cc(C)nc3c2SC#N)cc1	2325809703	ZYGDHCKWPKTDEX-UHFFFAOYSA-N	356.454	5.253	50	50	FKGA	
CC(C)OC(=O)/C(C#N)=C/c1ccc(-c2ccc(SC(F)F)cc2)o1	1453359	KIBGQIWKQWDTJC-UKTHLTGXSA-N	363.385	5.120	50	50	FKGA	
CN(C(=S)SSC(=S)N(C)c1ccccc1)c1ccccc1	1669786	RDQQCSOIXMZZQR-UHFFFAOYSA-N	364.586	5.210	50	50	FKGA	
N#C/C(=C\c1ccco1)c1nc2ccccc2n1Cc1ccc(Cl)cc1	4714783	WWBLDIVNMOKKFX-FOWTUZBSSA-N	359.816	5.395	50	50	FKGA	
CCCCCCCC(=O)N/N=C/c1ccccc1OCc1ccccc1	2325809675	WIQPPPDXSYHWRV-HAVVHWLPSA-N	352.478	5.076	50	50	FKGA	
CCCCOc1ccc(Br)cc1/C=C(\C#N)c1ccccc1	2875668	QGPOPHJHRWCLDR-SFQUDFHCSA-N	356.263	5.692	50	50	FKGA	
COc1ccc(-c2csc(/C(C#N)=C\c3ccc(C(C)C)cc3)n2)cc1	4010925	JEGRTMYQAFYXPC-UNOMPAQXSA-N	360.482	6.006	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)c1cccc(F)c1	4825287	BIQXLYSMGPEFJC-ODLFYWEKSA-N	374.371	5.377	50	50	FKGA	
CCCCOc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	6042736	NJZHSHIIXWUNEI-UHFFFAOYSA-N	374.267	6.113	50	50	FKGA	
O=C(C(Cl)Cl)N(Cc1ccc(Cl)cc1Cl)C1CCCCC1	101360392	FQUOAKFSGHCMMA-UHFFFAOYSA-N	369.119	5.458	50	50	FKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cccs1	102290197	CRRZIQLUIZFYKN-ZBJSNUHESA-N	364.599	6.680	50	50	FKGA	
C[C@H]1CC2=C(OC(N)=C(C#N)[C@@H]2c2ccccc2)/C(=C/c2ccccc2)C1	4534585	GUSTXCBPMWRCHE-BTEIGGMJSA-N	354.453	5.262	50	50	FKGA	
CC/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	17075808	BDYISDIRKHUZIS-LTGZKZEYSA-N	369.679	5.120	50	50	FKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1cccc(Cl)c1Cl	823028	CKHUGCNDTHBFLG-QGZVFWFLSA-N	367.235	5.365	50	50	FKGA	
Cc1cc(/C=C(\C#N)c2nc3ccccc3s2)c(C)n1-c1ccc(F)cc1	4707048	VBVSKEDBQATPMR-SFQUDFHCSA-N	373.456	5.907	50	50	FKGA	
C/C(=N\NC(=O)c1csc(C(C)C)c1)c1ccc(N2CCCCC2)cc1	17075795	CYDJMLPPQHATEC-CJLVFECKSA-N	369.534	5.016	50	50	FKGA	
Cc1ccccc1[C@@H]1C=C(c2ccccc2)OC(c2ccccc2)=C1C=O	2377600	COTFYXSYTAKQRL-QFIPXVFZSA-N	352.433	5.760	50	50	FKGA	
C[C@H](Br)C12CC3(Br)C[C@@](C)(C1)C[C@@](C)(C3)C2	100073005	FYBHVDNBMAEARY-KVDSNEOGSA-N	350.138	5.284	50	50	FKGA	
CCCCCCCCCCCCCCCCCC[Si](C)(OC)OC	169806510	UBCPEZPOCJYHPM-UHFFFAOYSA-N	358.683	7.613	50	50	FKGA	
C#CCOc1c(Cl)cc(/C=C(/C#N)c2ccc(Cl)cc2)cc1Cl	2848495	YUEHTHHDWUGNQU-ZSOIEALJSA-N	362.643	5.723	50	50	FKGA	
Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(C3CCCCC3)c2C)c1	5059282	IRDKHWKYSJDKCG-ZHZULCJRSA-N	361.489	5.464	50	50	FKGA	
CCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)cc1	13618259	GRWADHXSJKASMM-WJDWOHSUSA-N	350.418	5.412	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(OC)cc1	102290023	RKBMCPWFHRKOAB-FCDQGJHFSA-N	360.542	5.846	50	50	FKGA	
Cc1cc2c(C(=O)Cl)cc(-c3ccc(Cl)cc3)nc2cc1Cl	2167976	QBXRHAPYOUSCES-UHFFFAOYSA-N	350.632	5.896	50	50	FKGA	
CC(C)(C)[Si](C)(C)OCCCCCNC(=O)OCc1ccccc1	261507146	FXTMLHUZIBNOJH-UHFFFAOYSA-N	351.563	5.105	50	50	FKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1ccc(Cl)cc1Cl	666549	OFRNWQBTQDQYEI-SFHVURJKSA-N	367.235	5.365	50	50	FKGA	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](OP(=O)(c1ccccc1)c1ccccc1)C2	100696955	JEQQPNAFLBWHEX-XJABCFGWSA-N	354.430	5.147	50	50	FKGA	
CC(=O)C1=C(C)NC(SCC=C(C)C)=C(C#N)[C@@H]1c1ccccc1Cl	5020378	ONLWSIVKOCBKAF-IBGZPJMESA-N	372.921	5.324	50	50	FKGA	
N#C/C(=C\c1cccs1)c1nc(-c2ccccc2Br)cs1	5717647	JITDRXLVLXTSCZ-DHZHZOJOSA-N	373.300	5.698	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc(O)cc1O	102316304	JHIUWLZFRJHOFW-OQKWZONESA-N	362.514	5.249	50	50	FKGA	
CCCCCCCOc1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1	2779754	OEWLWAPCQPMIDF-XQNSMLJCSA-N	372.896	5.453	50	50	FKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1	3997873	NHXUPBWAORSKDA-LICLKQGHSA-N	370.433	5.289	50	50	FKGA	
Cc1ccc(/C=C(/C#N)c2nc(-c3ccc(Br)cc3)cs2)o1	16512300	QSZWXJAFLGHKRV-JYRVWZFOSA-N	371.259	5.538	50	50	FKGA	
CCCCCCOc1ccc(/C=C(/C#N)c2nc3ccccc3n2C)cc1	4423421	SENQQRSDXDELHM-MNDPQUGUSA-N	359.473	5.597	50	50	FKGA	
CCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(OC)cc3)cs2)cc1	4010372	BUINLGGOBRKZCQ-SFQUDFHCSA-N	362.454	5.282	50	50	FKGA	
CCCc1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)cc1	6046169	MIZLKSVQPUOMHM-UHFFFAOYSA-N	358.268	6.195	50	50	FKGA	
CCc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(OC)cc3)n2)cc1	1190618	YQZWULFXWSNTGK-GHRIWEEISA-N	361.470	5.358	50	50	FKGA	
CC1=C[C@@H]2CCC(=O)C[C@@H]2[C@H]([C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C)C1	169833204	JLLMERMRIPANLJ-WJMWBRGCSA-N	364.646	6.232	50	50	FKGA	
C[C@@]12CC[C@@H](OC(=O)CCl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257349647	PUOMYSMUJCHSOD-FXKZTBAMSA-N	352.946	5.570	50	50	FKGA	
CC1=C(C#N)C(c2ccc(-c3ccccc3C(F)(F)F)o2)C(C#N)=C(C)N1	1044294	PMBKUKMUXDRAFR-UHFFFAOYSA-N	369.346	5.247	50	50	FKGA	
C[C@@H]1CC2=C(OC(N)=C(C#N)[C@@H]2c2ccccc2)/C(=C/c2ccccc2)C1	4534586	GUSTXCBPMWRCHE-SMJANXKXSA-N	354.453	5.262	50	50	FKGA	
O=CC1=C(c2ccccc2)S[C@H](c2ccccc2)C(Cc2ccccc2)=C1	4600484	SFSKQPYRTXDREW-XMMPIXPASA-N	368.501	6.254	50	50	FKGA	
CC(C)(C)C1CCC(=C(C#N)C(=O)Nc2ccc(Cl)cc2Cl)CC1	6761712	ZGKSMFMLLAGHQV-UHFFFAOYSA-N	365.304	5.988	50	50	FKGA	
CC(C)Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccccc3)n2)cc1	100083913	QNDGXSNBAORKBI-XMHGGMMESA-N	359.498	5.985	50	50	FKGA	
N#C/C(=C/c1cccc(Cl)c1)c1nc2cc(C(F)(F)F)ccc2s1	33920124	CDYDLAOIGKEDSK-WDZFZDKYSA-N	364.779	6.033	50	50	FKGA	
CCCCCCCCCCCCCCCCCC[Si](C)(C)OCC	196982541	SRBBHLHDXJTJJZ-UHFFFAOYSA-N	356.711	8.490	50	50	FKGA	
CCOc1ccc(C2=C(C=O)[C@H](c3ccc(C)cc3)c3ccccc3O2)cc1	1206368	ORHZJONNKBSDCN-XMMPIXPASA-N	370.448	5.528	50	50	FKGA	
CC(C)(C)c1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	5904186	XYVQIYYMOQMQNI-UHFFFAOYSA-N	358.268	6.232	50	50	FKGA	
COc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccc(C(C)(C)C)cc1	2970320	CDANRNZDWRSONG-RVDMUPIBSA-N	368.864	5.192	50	50	FKGA	
C/C(=N\NC(=O)c1ccc(OCc2ccc(C)cc2)cc1)c1ccc(C)cc1	220978457	XXQNFLQEHQDOOL-NCELDCMTSA-N	372.468	5.036	50	50	FKGA	
CC1(C)C[C@@H]2C[C@@]2(C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)O[C@@]23C1	257355944	DTVQVXOROXVZJM-PACMGQIYSA-N	350.619	5.771	50	50	FKGA	
CC(C)CCCCCCCCCCCCCCC[C@@H]1CC(=O)OC1=O	100513982	XRAJHWOOOMPDFP-HXUWFJFHSA-N	352.559	6.584	50	50	FKGA	
COc1cc(/C=C(\C#N)c2ccc(Cl)cc2)ccc1OC(=O)C=C(C)C	956755	ZTVXIRSXGLSRLY-GZTJUZNOSA-N	367.832	5.284	50	50	FKGA	
CCOc1cc2c(cc1/C=C(\C#N)c1ccc(Cl)cc1Cl)OCO2	2836827	WWGFKBWXDSQBIA-LFYBBSHMSA-N	362.212	5.185	50	50	FKGA	
CCc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccccc3)c2C)cc1	1189051	ZZUJGIVROZSIFN-RCCKNPSSSA-N	369.468	5.202	50	50	FKGA	
C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1	4948941	QHPKWAUMVXHXBV-WSDLNYQXSA-N	357.240	5.301	50	50	FKGA	
O=C(Cc1ccccc1)NN=C(/C=C/c1ccccc1)/C=C/c1ccccc1	2875053	FDHHNINHRFORPW-YWNVXTCZSA-N	366.464	5.128	50	50	FKGA	
C[C@H](Cl)[C@](C)(Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	3130217	IWELGHBGTBEGSJ-ZBEGNZNMSA-N	366.826	5.138	50	50	FKGA	
CCCOc1cccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)c1	6044021	JVMGUGZKTJTEBZ-UHFFFAOYSA-N	360.240	5.723	50	50	FKGA	
N#CC(=Cc1cccc(OCCc2ccccc2)c1)c1nc2ccccc2[nH]1	1857797407	SPHBHBPKOSDNMA-UHFFFAOYSA-N	365.436	5.249	50	50	FKGA	
C[Si](C)(CC[C@H]1C[C@H]2C=C[C@H]1C2)O[Si](C)(C)CC[C@H]1C[C@H]2C=C[C@H]1C2	245224319	UWRFNCCYPBVADT-WLNPFYQQSA-N	374.717	6.618	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cccc(OC)c1	102291282	MLTZSRCMQQQDQQ-FCDQGJHFSA-N	360.542	5.846	50	50	FKGA	
N#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)c1cccc(F)c1	2874639	RZQJBEKGWXIKOZ-RVDMUPIBSA-N	368.205	5.912	50	50	FKGA	
O=C(O)CCCCCCCCCCCCCCCCCBr	33822352	BSDAIZFMQYOAFY-UHFFFAOYSA-N	363.380	6.708	50	50	FKGA	
O=C(NN=C1CCCCCCCCCCC1)c1cc2ccccc2cc1O	4946885	UNXWUOSJLBPWMO-UHFFFAOYSA-N	366.505	5.936	50	50	FKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3cccc(F)c3)n2)cc1	4991094	RUOXRHAZWLREGD-MHWRWJLKSA-N	350.418	5.412	50	50	FKGA	
CCc1ccc2nc(-c3ccc(C(C)(C)C)cc3)cc(C(=O)Cl)c2c1	40457187	IYEUNZWRDVNLKY-UHFFFAOYSA-N	351.877	6.141	50	50	FKGA	
Cc1ccc2nc(-c3cccc(Br)c3)cc(C(=O)Cl)c2c1	6279244	FWWGNZAPCMERLV-UHFFFAOYSA-N	360.638	5.352	50	50	FKGA	
CCCCSC1=C(C#N)[C@@H](c2ccccc2Cl)C(C(C)=O)=C(C)N1	2921995	CGMZZAJKYJETHJ-GOSISDBHSA-N	360.910	5.158	50	50	FKGA	
CCCCCCCCCC[C@@H](CBr)CCCCCCCC	102212231	XSQSDBVMLJNZKU-FQEVSTJZSA-N	361.452	8.279	50	50	FKGA	in-vitro
CC[C@@H](C)c1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	6117301	ITWIHPFZOQCATQ-GFCCVEGCSA-N	358.268	6.448	50	50	FKGA	
CCC/C=N/NC(=O)CCCCCCCCCCCCCCCCC	102314849	KGKIQHWIUTZVRV-XTQSDGFTSA-N	352.607	7.150	50	50	FKGA	
Cc1ccccc1NC(=O)/C(C#N)=C\c1cc(C)n(-c2ccccc2C)c1C	4710598	HSDWHTYYFNMZRW-STZFKDTASA-N	369.468	5.257	50	50	FKGA	
O=C(Cl)c1cc(-c2cc(Cl)ccc2Cl)nc2c(Cl)cccc12	6335028	VZDWUQVZEPATLT-UHFFFAOYSA-N	371.050	6.241	50	50	FKGA	
CC(C)[C@H](c1ccccc1)N(O[C@@H](C)c1ccc(CCl)cc1)C(C)(C)C	42784437	WZYBDTCNEIULNZ-PGRDOPGGSA-N	373.968	6.916	50	50	FKGA	
CCCCCCCCCCNCCSSCc1ccc(Cl)cc1	59364693	MTCITSZEZJBERN-UHFFFAOYSA-N	374.059	6.952	50	50	FKGA	in-vitro
CCCCCCCC(=O)N/N=C/c1ccc(OCc2ccc(C)cc2)cc1	2325809524	FHUMXXWMSCPJKV-JJIBRWJFSA-N	366.505	5.385	50	50	FKGA	
CC1=C(C#N)[C@@H](c2ccc(-c3ccccc3)o2)C2=C(CC(C)(C)CC2=O)N1	627063	JXEIQTVYOBGMFB-NRFANRHFSA-N	358.441	5.074	50	50	FKGA	
N#C/C(=C/Nc1ccccc1)c1nc(-c2ccc(Cl)cc2Cl)cs1	16513762	CWWBJJJCMPFELB-BENRWUELSA-N	372.280	6.093	50	50	FKGA	
CCCCCCCC[C@@H](Cl)[C@H](Cl)CCCCCCCC(=O)OC	100298124	KYPMPURXQCFWCJ-QZTJIDSGSA-N	367.401	6.856	50	50	FKGA	biogenic
CCCCOc1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)cc1	6042733	SZRHZKUCESFDCP-UHFFFAOYSA-N	353.849	5.768	50	50	FKGA	
C[C@@H]1N[C@@H](CO[Si](C)(C)C(C)(C)C)Cc2c(Br)cccc21	261507796	MKYCSDYXKSXVAW-QWHCGFSZSA-N	370.407	5.046	50	50	FKGA	
N#C/C(=C\c1ccc2c(c1)OCO2)c1nc2cc(C(F)(F)F)ccc2s1	5062915	WAKPCDKJJLTZFD-VZUCSPMQSA-N	374.343	5.108	50	50	FKGA	
COc1ccc(Br)cc1/C=C(\C#N)c1cccc2ccccc12	19879561	BXWOQANGWKQOFU-LFIBNONCSA-N	364.242	5.675	50	50	FKGA	
Fc1cc(C(Cl)(Cl)Cl)c(Cl)c(C(Cl)Cl)c1Cl	59645087	GVEOELVSEIKARK-UHFFFAOYSA-N	365.273	6.435	50	50	FKGA	
CC(C)CCCCCCCCCCCCCC/C=C1/CC(=O)OC1=O	103659013	SYPLOIRXGVKHNT-JZJYNLBNSA-N	350.543	6.504	50	50	FKGA	
N#C/C(=C\c1cn(Cc2ccccc2)c2ccccc12)c1nc2ccccc2[nH]1	4149635	SPYJNCPRYQSDKN-XMHGGMMESA-N	374.447	5.630	50	50	FKGA	
CC(C)(C)[Si](C)(C)OCC#Cc1ncccc1OCc1ccccc1	169794024	XVXJKJUCWBOPNL-UHFFFAOYSA-N	353.538	5.034	50	50	FKGA	in-vitro
CCCCc1ccc(-c2csc(/C(C#N)=C/c3cccs3)n2)cc1	4154879	DVDWVHYVOKZOTP-SFQUDFHCSA-N	350.512	6.278	50	50	FKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CCC=C2[C@H]1O)[C@H]3O[Si](C)(C)C(C)(C)C	216491032	VPDAVBUXKAGDQF-GDYLGFTQSA-N	350.619	5.674	50	50	FKGA	
CC(C)(C)C(=O)Nc1ccnc2cc(CO[Si](C)(C)C(C)(C)C)oc12	169794215	LZUUGADYQQZQNM-UHFFFAOYSA-N	362.546	5.334	50	50	FKGA	in-vitro
CCCOc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	6043802	VRLRXHIOSCHAGD-UHFFFAOYSA-N	360.240	5.723	50	50	FKGA	
Cc1ccc(/C=C2\CCC3=C2OC(N)=C(C#N)[C@H]3c2ccc(C)cc2)cc1	714361	VOQKAJAXRLCSAF-JJEHFPDLSA-N	354.453	5.243	50	50	FKGA	
COc1cc(/C=C(\C#N)Sc2nc3ccccc3s2)cc(Cl)c1O	1075507	JVEVPFPBBSSGPA-IZZDOVSWSA-N	374.874	5.321	50	50	FKGA	
CC[C@H]1[C@@H](C)C[C@@H]2[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C=C(C=O)C[C@@H]21	169838065	TYERXNGUKBFFAV-QHPZEKNNSA-N	362.630	5.840	50	50	FKGA	
Cc1ccsc1/C=N/NC(=O)c1csc2c1CC[C@H](C(C)(C)C)C2	2113329	YIEKGBWHGIKSQB-NPNVKNKFSA-N	360.548	5.033	50	50	FKGA	
CCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1O[C@@H](C)CC	4978841	QCXWBUWZTYPFHU-YSKWHIJTSA-N	361.445	5.203	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccc([N+](=O)[O-])cc3)n2)cc1	4982590	TUTFWBXRWODHKH-RVDMUPIBSA-N	362.414	5.003	50	50	FKGA	
CCCCN(CCCC)CP(=O)(c1ccc(C)cc1)c1ccc(C)cc1	2904173	OKOMTTCPHBPSRY-UHFFFAOYSA-N	371.505	5.477	50	50	FKGA	
O=P(Oc1ccccc1)(Oc1ccccc1)[C@@H](Cl)c1ccccc1	3086395	LTRZPFCYQMGZGD-LJQANCHMSA-N	358.761	6.275	50	50	FKGA	in-vitro
C/C=C/C(=O)Oc1c([C@@H](C)CCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-]	2034178	NIOPZPCMRQGZCE-NEXMIYJRSA-N	364.398	5.058	50	50	FKGA	in-vitro
N#C/C(=C\c1ccc(Cl)cc1)c1nc(Cc2cccc(Cl)c2)cs1	6863021	ZEIKSBQAEXVVOM-OVCLIPMQSA-N	371.292	6.105	50	50	FKGA	
Cc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c(C)n1Cc1ccccc1	16384085	SYCUCPWKANBJNP-MTJSOVHGSA-N	357.413	5.126	50	50	FKGA	
CC[C@H]1[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]3C(=O)CC[C@H]3[C@H]2C[C@H]1C	169830644	UAVBOKFAPLOIIB-YQOLBYLXSA-N	350.619	5.674	50	50	FKGA	
N#C/C(=C\c1cccc(F)c1)c1nc(-c2cc3ccccc3oc2=O)cs1	13786361	VZFDQALWRPALPT-OVCLIPMQSA-N	374.396	5.120	50	50	FKGA	
CC1=C(CO)[C@](C)(CCC2=CCC[C@H]2O[Si](C)(C)C(C)(C)C)CCC1	169829886	VZVFPNFJIFHFAP-IRLDBZIGSA-N	364.646	6.376	50	50	FKGA	
N#C/C(=C/c1ccc(-c2cccc(Cl)c2)o1)c1nc(O)c2ccccc2n1	33936193	PCPWCIWIFXFCFW-KAMYIIQDSA-N	373.799	5.313	50	50	FKGA	
CCc1cc(C(=O)O)c(SSc2sc(CC)cc2C(=O)O)s1	2895823	QINAYBXISXLSJE-UHFFFAOYSA-N	374.530	5.130	50	50	FKGA	
Cc1ccc2nc(-c3cccc(OCC(C)C)c3)cc(C(=O)Cl)c2c1	6279253	PODDZNJAKPYAFE-UHFFFAOYSA-N	353.849	5.624	50	50	FKGA	
CC(=O)c1ccc(-c2ccc(/C=C(/C#N)c3nc4ccccc4s3)o2)cc1	4954764	ONBDXHOQGDFWNS-ATVHPVEESA-N	370.433	5.823	50	50	FKGA	
CCOc1cc(C(=O)Cl)ccc1OCc1c(Cl)cccc1Cl	40451512	ZYRJVVIIOZFVJD-UHFFFAOYSA-N	359.636	5.350	50	50	FKGA	
CC(C)(C)[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1	170163655	YJFSFDYMOMREQP-OAQYLSRUSA-N	367.609	5.704	50	50	FKGA	
O=P(Oc1ccccc1)(Oc1ccccc1)[C@H](Cl)c1ccccc1	1715303	LTRZPFCYQMGZGD-IBGZPJMESA-N	358.761	6.275	50	50	FKGA	in-vitro
C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3C[C@H](OC(=O)CCl)CC[C@@]3(C)[C@@H]1CC2	25543399	PUOMYSMUJCHSOD-YLWQIKDNSA-N	352.946	5.570	50	50	FKGA	
Cc1cc(/C=C(\C#N)c2cccc(F)c2)c(C)n1-c1ccc([N+](=O)[O-])cc1	2873800	XEMSJBYHDFRVHP-WOJGMQOQSA-N	361.376	5.206	50	50	FKGA	
CCOc1ccccc1-c1cc(C(=O)Cl)c2ccc(Cl)c(C)c2n1	6048698	ZDFUQGMEXZFWKJ-UHFFFAOYSA-N	360.240	5.641	50	50	FKGA	
N#C/C(=C(/O)c1ccc(Br)cc1)c1nc2ccccc2s1	100439621	GPSAXSOJTRSWEF-QINSGFPZSA-N	357.232	5.009	50	50	FKGA	
N#C/C(=C/c1cccc(OCc2ccccc2F)c1)c1ccc(C(=O)O)cc1	2887264	BEQCIMXEESHYAZ-NDENLUEZSA-N	373.383	5.167	50	50	FKGA	
O=C(C[C@H](Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl	3160220	FVNOWKARXLHQFS-VIFPVBQESA-N	354.875	5.544	50	50	FKGA	
N#C/C(=C/c1ccccc1OCc1cccc(Cl)c1)c1ccc(C#N)cc1	4833518	SOIVLLHHPAQPLF-BKUYFWCQSA-N	370.839	5.855	50	50	FKGA	
Cc1ccsc1/C=C(\C#N)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	4491466	AIIRACGCYOYJFW-MDWZMJQESA-N	353.428	5.152	50	50	FKGA	
N#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)c1ccc(F)cc1	1050449	NUEXSURPKLTSMH-RVDMUPIBSA-N	368.205	5.912	50	50	FKGA	
C=CCOc1ccc(/C=C(/C#N)c2ccc(F)cc2)cc1Br	4739635	VTGWPNVSUYFHRX-GDNBJRDFSA-N	358.210	5.217	50	50	FKGA	
N#C/C(=C\c1ccc(Cl)nc1Cl)C(=O)Nc1cccc2ccccc12	221906686	OGZXDHQJMFXNFL-GXDHUFHOSA-N	368.223	5.087	50	50	FKGA	
CCOc1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)cc1	6048259	DVEKRGVIPNRBGB-UHFFFAOYSA-N	360.240	5.641	50	50	FKGA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(/C#N)c2ccc(Cl)cc2)o1	16319920	ZNPOOSBSEUFHSJ-GDNBJRDFSA-N	364.788	5.881	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(-c4ccccc4)o3)n2)cc1	4154887	NDJAJHWTELFOHI-CPNJWEJPSA-N	368.461	6.443	50	50	FKGA	
BrCc1cccc(Cc2cccc(CBr)c2)c1	3132702	IADSAWJNBOBYDU-UHFFFAOYSA-N	354.085	5.067	50	50	FKGA	
CCc1ccccc1NC(=O)/C(C#N)=C\c1ccc(Sc2ccccc2)o1	5074237	YQSOBQKOCNGMIE-VKAVYKQESA-N	374.465	5.539	50	50	FKGA	
Clc1cc(Cl)cc(SSc2cc(Cl)cc(Cl)c2)c1	2386574	JMQANWHMOHXBEA-UHFFFAOYSA-N	356.126	7.100	50	50	FKGA	
S=C=Nc1ccc(Cc2ccc(N=C=S)c(Cl)c2)cc1Cl	2545182	GDOSNEJTWBTBOC-UHFFFAOYSA-N	351.283	6.053	50	50	FKGA	
CC(=O)c1ccc(-c2ccc(/C=C(/C#N)c3nc4ccc(C)cc4[nH]3)o2)cc1	4954577	MBWQUPYXYMMVEU-PDGQHHTCSA-N	367.408	5.398	50	50	FKGA	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@H]1c1ccc(Cl)cc1Cl	626936	WGUDQIAKTAOBPB-SFHVURJKSA-N	367.235	5.365	50	50	FKGA	
Cc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	84670056	RBRVQGUNEJYFGW-UHFFFAOYSA-N	367.452	5.489	50	50	FKGA	
CC1=C([C@@H](CCC2OCCO2)O[Si](C)(C)C(C)(C)C)[C@H](C(C)C)CC1	169832432	XYVSSJFSHUZBKD-ZWKOTPCHSA-N	368.634	5.912	50	50	FKGA	
O=C(O[C@@H](Cl)C(Cl)(Cl)Cl)Sc1ccc(Cl)cc1	3080909	YELPJIFKLFGYGD-SSDOTTSWSA-N	354.469	5.504	50	50	FKGA	
Fc1ccc(-c2c(CBr)c(C3CC3)nc3ccccc23)cc1	21993024	QCNHMJKMLPPGMF-UHFFFAOYSA-N	356.238	5.813	50	50	FKGA	in-vitro
CCCCCCCCCCCCCC(=O)N/N=C/C(C)=C\c1ccccc1	102284618	VVYJSHPQOGIQCO-PQPJQSNGSA-N	370.581	6.893	50	50	FKGA	
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(Cl)c(Cl)c1	100642840	JSONBYBOFHLYSB-XGICHPGQSA-N	367.239	5.002	50	50	FKGA	
CCCCCCCC[C@H](Cl)[C@H](Cl)CCCCCCCC(=O)OC	100298120	KYPMPURXQCFWCJ-ZWKOTPCHSA-N	367.401	6.856	50	50	FKGA	biogenic
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(-c4ccc(C#N)cc4)o3)nc2c1	4844606	GGIGPRJQPLODQC-BOPFTXTBSA-N	350.381	5.067	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3coc4ccccc4c3=O)n2)cc1	4089287	FFYUZWURJGUBIZ-MHWRWJLKSA-N	370.433	5.289	50	50	FKGA	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1)c1ccccc1Cl	5725312	LLJRTNDDTJTOPE-KTMBLSSYSA-N	368.908	5.281	50	50	FKGA	
N#C/C(=C/c1ccc(N2CCCC2)cc1)c1cccc(Br)c1	4818911	UJDVGEZWVKXEAY-ATVHPVEESA-N	353.263	5.113	50	50	FKGA	
C=CCOc1ccccc1/C=N/NC(=O)CCCCCCCCCCCC	100470619	VHXDUGKHFFFITC-HIXSDJFHSA-N	372.553	6.013	50	50	FKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C\C=C\c3ccccc3)n2)cc1	13615842	DDWHEMHUFIYPEX-VPNFUMBJSA-N	370.521	6.773	50	50	FKGA	
O=C(CCCCCCCCCCBr)OCc1ccccc1	4774868	RPDCWDNMLCPTNG-UHFFFAOYSA-N	355.316	5.636	50	50	FKGA	
Cl/C=C(\Cl)[C@@H](Cl)[C@@H](Cl)C(Cl)(Cl)C(Cl)Cl	102315137	ZLAGTGNESILSGN-DLNJTTDGSA-N	359.722	5.498	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(N(C)C)cc3)n2)c(C)c1	3997467	WSLGPDVIIUPBLF-LDADJPATSA-N	359.498	5.557	50	50	FKGA	
O=C(N/N=C(\c1ccccc1)c1ccc(-c2ccccc2)cc1)c1ccco1	5604496	JVTVQKCJXLPRJX-WJTDDFOZSA-N	366.420	5.129	50	50	FKGA	
CC[C@H](C)Oc1c(Cl)cc(/C=C(/C#N)c2ccc(F)cc2)cc1OC	4739809	USYBUXLEVPZVMQ-LWLPBDFMSA-N	359.828	5.729	50	50	FKGA	
Cc1ccc([C@@H](C)NCc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)o1	225679017	BJJGCBPDKVMQEW-QGZVFWFLSA-N	359.586	5.961	50	50	FKGA	
CCCOc1cccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)c1	6044207	MXQKNTLMOKICTC-UHFFFAOYSA-N	360.240	5.723	50	50	FKGA	
Cc1ccc(Sc2ccc(/C=C(/C#N)C(=O)Nc3ccccc3)cc2)cc1	409221302	OETLDSZXKYFDIQ-CYVLTUHYSA-N	370.477	5.692	50	50	FKGA	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccc(Cl)cc1Cl	626939	WGUDQIAKTAOBPB-GOSISDBHSA-N	367.235	5.365	50	50	FKGA	
C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1cc(C)sc1C	4651712	QURJUBFVCQXZIG-HYARGMPZSA-N	372.534	5.471	50	50	FKGA	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(Sc3ccccc3)o2)c1C	5074206	XRMHSGZGUCYVOX-LGMDPLHJSA-N	374.465	5.593	50	50	FKGA	
Cl[C@H]1[C@@H]2C3(C[C@@H]4CCCCCCCCC[C@]2(C4)[C@H]1Cl)OCCO3	257356118	FXEGJXJHBADSNC-RSJGLCBASA-N	361.353	5.495	50	50	FKGA	
O=C(Nc1cccc(Cl)c1)N(N=C1CCCCC1)C(=O)c1ccccc1	1230502	BYSMMNYGHNKIOS-UHFFFAOYSA-N	369.852	5.334	50	50	FKGA	
CCCCOc1ccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)cc1	6042720	BHIWYYAJYZRKJJ-UHFFFAOYSA-N	367.876	6.077	50	50	FKGA	
O=C(N/N=C(\C=C\c1ccccc1)c1ccccc1)[C@@H]1C[C@@H]1c1ccccc1	22017254	BYYTZKZABZPZDA-MIWZWQCTSA-N	366.464	5.024	50	50	FKGA	
N#CC(C#N)=CC1=C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccccc1	1214321	KBKZJRDBHYWOQA-DEOSSOPVSA-N	360.416	5.596	50	50	FKGA	
Cc1ccccc1COc1ccccc1/C=C(/C#N)c1ccc([N+](=O)[O-])cc1	16393754	WRETUXOSFQBVOR-STZFKDTASA-N	370.408	5.546	50	50	FKGA	
N#C/C(=C/c1cccn1-c1ccc(Br)cc1)c1ccc(F)cc1	4083824	ZFJYUXOACMBJHV-QINSGFPZSA-N	367.221	5.443	50	50	FKGA	
CCc1ccc(/C=C(\C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1	5008887	DLNCYEGLNMYFHO-LICLKQGHSA-N	361.426	5.345	50	50	FKGA	
N#C/C(=C\c1ccc(N2Cc3ccccc3C2)cc1)c1nc2ccccc2[nH]1	5092909	TYFVUGDEDGULEP-DEDYPNTBSA-N	362.436	5.147	50	50	FKGA	
Cc1ccc([C@H](C)NCc2ccc(CO[Si](C)(C)C(C)(C)C)cc2)o1	225678993	BJJGCBPDKVMQEW-KRWDZBQOSA-N	359.586	5.961	50	50	FKGA	
C=CCc1cccc(/C=N/NC(=O)CCCCCCCCCCCC)c1O	100479225	ZROASFHKWGEHRR-LYBHJNIJSA-N	372.553	5.882	50	50	FKGA	
COc1ccc2[nH]c(/C(C#N)=C/c3cc(C)n(-c4ccccc4)c3C)nc2c1	4739824	SMJNUTNIQPHZOS-LDADJPATSA-N	368.440	5.043	50	50	FKGA	
CCCOc1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)cc1	6043689	IOYSMGXTNZVHRU-UHFFFAOYSA-N	374.267	6.031	50	50	FKGA	
CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O)OO	64857808	BNHQALRBDJVUQB-YTQNUIGOSA-N	360.494	6.017	50	50	FKGA	in-vitro
CC(C)(C)[Si](C)(C)OCC[C@H]1CCc2sc3ncnc(Cl)c3c21	215865924	JTAASKVSKUEBKH-LLVKDONJSA-N	369.006	5.786	50	50	FKGA	
N#C/C(=C/C=C/c1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	16513521	JUFMFTGDNQSDPL-GUSDSWBTSA-N	359.410	5.339	50	50	FKGA	
CC(C)(C)c1cc(C(=O)[C@@H](Cl)Cc2ccccc2)cc(C(C)(C)C)c1O	45067744	HOBHCJYVEKNKAM-IBGZPJMESA-N	372.936	6.020	50	50	FKGA	
Fc1ccccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1	98008922	GLVLYDSNVCRERN-UHFFFAOYSA-N	371.395	5.635	50	50	FKGA	
CCc1ccc(/C=N/NC(=O)c2csc(C)c2-c2ccccc2)s1	2785284	JBNBEMNCSFTAHZ-RGVLZGJSSA-N	354.500	5.111	50	50	FKGA	
Cc1ccsc1/C=C(\C#N)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	5061208	SMOVFBCEUYKVCE-MDWZMJQESA-N	353.428	5.152	50	50	FKGA	
CC1(C)C[C@@H]2C[C@@]2(C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)O[C@]23C1	257355943	DTVQVXOROXVZJM-KLSAVCNVSA-N	350.619	5.771	50	50	FKGA	
CCCCCCCCCCCCCCC/C=C/C[C@H]1CC(=O)OC1=O	100051186	KLAIOABSDQUNSA-NIQRWSHPSA-N	350.543	6.504	50	50	FKGA	
C[C@@H](O[Si](C)(C)C(C)(C)C)c1ncc(CNCc2ccccc2)s1	225660505	KUOWSLDHZMTFBZ-OAHLLOKOSA-N	362.615	5.516	50	50	FKGA	
CCCCc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	6043189	PBKHYOQECUTSQG-UHFFFAOYSA-N	358.268	6.277	50	50	FKGA	
ClC1=C[C@H]2[C@@H]3[C@@H]4[C@H](C4(Cl)Cl)C4(CC4)[C@H]3[C@@H]([C@@H]1Cl)C21CC1	245312320	UCMPKRWKCHKHFK-ZUUFMGMZSA-N	350.116	5.202	50	50	FKGA	
COc1ccc(/C(C#N)=C/c2cc3ccccc3nc2SC)cc1OC	1394769	TZAGRQGOAIECBZ-GZTJUZNOSA-N	362.454	5.038	50	50	FKGA	
Cc1c(-c2ccc(Cl)cc2)nc2c(C)c(Cl)ccc2c1C(=O)Cl	6254485	PXBLNHFOMKXPLO-UHFFFAOYSA-N	364.659	6.204	50	50	FKGA	
Cc1ccc(C(C)C)cc1OCC(=O)NN=C1CCC(C(C)(C)C)CC1	43190742	AHPPSQLPQYMJRE-UHFFFAOYSA-N	358.526	5.206	50	50	FKGA	
Clc1ccc(CCc2ccccc2OCCCBr)cc1	526056045	HSDRJOMVZIVUJV-UHFFFAOYSA-N	353.687	5.289	50	50	FKGA	
CC[C@@H](C)c1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)cc1	6117267	QQWSVJXORDFDGA-GFCCVEGCSA-N	372.295	6.756	50	50	FKGA	
CCc1cc(Cc2cc(CC)c(N=C=O)c(CC)c2)cc(CC)c1N=C=O	2504726	OQDCXRFLJMVOCC-UHFFFAOYSA-N	362.473	5.462	50	50	FKGA	
CCCCCCCCC[C@H](CCCCCCC)COC[C@H](O)CCl	101016402	NZFZKSVPSFTPLA-LEWJYISDSA-N	363.026	6.720	50	50	FKGA	
O=C(N/N=C/c1cccc(Cl)c1Cl)c1ccc(-c2ccccc2)cc1	2070644	OVPPMWSJDHYFFF-YDZHTSKRSA-N	369.251	5.424	50	50	FKGA	
CCc1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1	19770213	JZNYRBSYJSEXBY-RDPSFJRHSA-N	368.480	5.134	50	50	FKGA	
Cc1cc(/C=C(/C#N)c2ccc(F)cc2)c(C)n1-c1cccc([N+](=O)[O-])c1	15228776	IGMBIKFPSILZAE-WQRHYEAKSA-N	361.376	5.206	50	50	FKGA	
CC(C)=C1CC[C@H]2CCC3=CC(=O)C[C@H]1[C@H]3[C@@H]2O[Si](C)(C)C(C)(C)C	257358122	RUADKSFDOJMTGJ-HUJKARHJSA-N	360.614	6.049	50	50	FKGA	
Cc1cccc2c(C(=O)Cl)cc(-c3cccc(OCC(C)C)c3)nc12	6318418	HAXQZBHGLMUVTA-UHFFFAOYSA-N	353.849	5.624	50	50	FKGA	
CCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	59374016	AQTRUJNPSCVCHR-UHFFFAOYSA-N	361.489	5.951	50	50	FKGA	in-vitro
O=C(OCCCl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	71769660	FLDDCMOWPVBTAY-UHFFFAOYSA-N	372.846	5.708	50	50	FKGA	
Cc1ccc(S(=O)(=O)[C@H](c2ccccc2)[C@H](Cl)c2ccccc2)cc1	3086342	RQWQEOIQWADQJW-NHCUHLMSSA-N	370.901	5.490	50	50	FKGA	
CCCCCCCCC[C@H](CCCCCCC)COC[C@@H](O)CCl	101016405	NZFZKSVPSFTPLA-SFTDATJTSA-N	363.026	6.720	50	50	FKGA	
CCCCCCC[C@@H](CCI)CCCCCC	261507641	KQHQQLHWHQCSMC-INIZCTEOSA-N	352.344	6.759	50	50	FKGA	
O=P(c1ccccc1)(c1ccccc1)N(c1ccccc1)c1ccccc1	2088495	SFWRHJCBMHXDQP-UHFFFAOYSA-N	369.404	5.754	50	50	FKGA	aggregator
C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1cc2ccccc2o1	5516946	GKPDEMBUPVGFPY-SRZZPIQSSA-N	368.845	5.455	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2cccc(F)c2)cc1)c1ccc(C(=O)O)cc1	2883497	TXERGHJXCCCAIM-NDENLUEZSA-N	373.383	5.167	50	50	FKGA	
C=CC[C@@H]1CC(=O)[C@H](C)C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C	169837991	GHKYCQMJQPJVEZ-MKXGPGLRSA-N	352.635	6.088	50	50	FKGA	
CCCC[C@@H](CC)Cc1ccccc1/C(=C(\C#N)C(=O)O)c1ccccc1	36470968	LHYLFFLGLWAFDR-KGNHYALCSA-N	361.485	5.856	50	50	FKGA	
N#CC(C#N)=Cc1cn(Cc2c(Cl)cccc2Cl)c2ccccc12	6644429	FQUOVYDIJBNFQX-UHFFFAOYSA-N	352.224	5.427	50	50	FKGA	
N#C/C(=C(/O)C(c1ccccc1)c1ccccc1)c1nc2ccccc2s1	100606546	IPYFDAUHSZVHBH-PYCFMQQDSA-N	368.461	5.921	50	50	FKGA	
Cc1ccc(-n2c(C)cc(/C=C(\C#N)c3nc4cc(C)ccc4[nH]3)c2C)cc1	5028011	PSMGLSOJHPQSCL-DEDYPNTBSA-N	366.468	5.651	50	50	FKGA	
COc1cc(/C=C(/C#N)c2ccccc2F)ccc1OCc1ccccc1	12393006	IEZXRYHQLJDSFU-UYRXBGFRSA-N	359.400	5.477	50	50	FKGA	aggregator
CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)OC1=O	100017287	ZJFCVUTYZHUNSW-HXUWFJFHSA-N	352.559	6.728	50	50	FKGA	
C=CCOc1ccc(/C=N/NC(=O)CCCCCCCCCCC)cc1	102302812	NHQZMEYYRDEPLZ-FCDQGJHFSA-N	358.526	5.622	50	50	FKGA	
CSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(C(F)(F)F)c1	4053149	CXXHHPSXZPPAPW-MHWRWJLKSA-N	370.399	6.040	50	50	FKGA	
N#C/C(=C\c1ccco1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	3899031	HFQHSOGXRMKJRX-CPNJWEJPSA-N	354.434	6.134	50	50	FKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1ccccc1C(F)(F)F	753437	JYXSXASIAAIYDH-SFHVURJKSA-N	366.342	5.077	50	50	FKGA	
CSc1nc2ccccc2cc1/C=C(\C#N)c1ccc(Cl)cc1Cl	4053152	CEWIQIHEXPFQRS-NTEUORMPSA-N	371.292	6.328	50	50	FKGA	aggregator
N#C/C(=C\c1c(Cl)ccc(Cl)c1Cl)c1nc2ccccc2s1	4423436	NQQIZZAEMQUKNT-VQHVLOKHSA-N	365.672	6.321	50	50	FKGA	
COc1cc(CCl)c(OCC[C@H](C)CCCC(C)C)cc1CCl	2581154	NLOCNKYNECKGNC-OAHLLOKOSA-N	361.353	6.404	50	50	FKGA	
CC(C)(C)[Si](C)(C)OC[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)C=CO1	169830918	LUGIAQUMLPVZNF-CVEARBPZSA-N	358.671	5.701	50	50	FKGA	
CCCCCCCCCCCCCCCCCCCCCC(=O)Cl	85649544	QTHQYNCAWSGBCE-UHFFFAOYSA-N	359.038	8.574	50	50	FKGA	in-vitro
C[C@H](Cl)[C@@](C)(Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	3130219	IWELGHBGTBEGSJ-MEDUHNTESA-N	366.826	5.138	50	50	FKGA	
CCCCCCCCCCCCCCCCCC(=O)NNC(=S)NC	101022827	BSPSDIQJTFOPTM-UHFFFAOYSA-N	371.635	5.373	50	50	FKGA	
Cc1cccc(COc2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)cc2)c1	4678143	FQJFVWJSNPSRFB-XSFVSMFZSA-N	365.436	5.515	50	50	FKGA	
O=C(Cl)c1cc(Br)ccc1OCc1cccc(Cl)c1	40451464	ICLHLKHWINDSGR-UHFFFAOYSA-N	360.034	5.061	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(Br)o3)n2)cc1	4010202	QVRGDTIVBWQVAR-MDWZMJQESA-N	371.259	5.538	50	50	FKGA	
CCCC[C@@H](CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1	2522770	FMJSMJQBSVNSBF-LJQANCHMSA-N	361.485	5.772	50	50	FKGA	aggregator,biogenic,in-man
N#C/C(=C/c1cccc(F)c1)c1nc(-c2cc3ccccc3oc2=O)cs1	4991486	VZFDQALWRPALPT-NVNXTCNLSA-N	374.396	5.120	50	50	FKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3ccc(OC)cc3)n2)cc1	3997731	WXKWZQRDHZNMDH-SFQUDFHCSA-N	362.454	5.282	50	50	FKGA	
N#C/C(=C/c1ccccc1OCc1ccccc1)c1cccc([N+](=O)[O-])c1	1071301	YRAXFFRWCFXTPZ-MOSHPQCFSA-N	356.381	5.238	50	50	FKGA	
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/c1c2ccccc2cc2ccccc12	245226707	IXFRPVCPHKOLBX-SVHIIJPWSA-N	356.469	5.269	50	50	FKGA	
Cc1cc(C)c2nc(-c3cccc(Br)c3)cc(C(=O)Cl)c2c1	6255380	SSEDFUKGCACQRK-UHFFFAOYSA-N	374.665	5.660	50	50	FKGA	
N#C/C(=C\c1ccc(-c2ccccc2F)o1)c1nc(-c2ccco2)cs1	4538972	UDPYWRFTSKBXPM-JLHYYAGUSA-N	362.385	5.866	50	50	FKGA	
Cc1cccc2c(C(=O)Cl)cc(-c3ccc(Br)cc3)nc12	6318390	JWONOCPLIRCKCR-UHFFFAOYSA-N	360.638	5.352	50	50	FKGA	
N#C/C(=C\Nc1cccc(C(F)(F)F)c1)c1ccc(OCCCF)cc1	100418633	GTLWCSIGFRNWCF-FYWRMAATSA-N	364.342	5.420	50	50	FKGA	
CCN(CC)c1ccc(/C=C(/C#N)c2ccc(Br)cc2)cc1	13841706	LCERUFQZZGLLLQ-LGMDPLHJSA-N	355.279	5.359	50	50	FKGA	
CC[C@@H](C)Oc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1Cl	16474276	LXCKUPKXTKPQQN-OMJMQIJPSA-N	355.821	5.280	50	50	FKGA	
O=C(NN=C1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1	2891270	ZLIJUOGEGLJIBM-UHFFFAOYSA-N	367.235	5.156	50	50	FKGA	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc(-c2ccccc2)nc2ccccc12	1170968	RRRAIRGUJZUOOW-UHFFFAOYSA-N	370.364	5.029	50	50	FKGA	aggregator
CC[C@@H](C)Oc1c(Cl)cc(/C=C(/C#N)c2ccc(F)cc2)cc1OC	4739808	USYBUXLEVPZVMQ-WPBJZHHJSA-N	359.828	5.729	50	50	FKGA	
C[C@@H]1CCC/C(=C(\C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)C1	2937168	LIDOIILJKUMCQF-CLBVAXQTSA-N	362.454	5.404	50	50	FKGA	
C[C@@H](Cl)[C@](C)(Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1	3130218	IWELGHBGTBEGSJ-BZNIZROVSA-N	366.826	5.138	50	50	FKGA	
Cc1cc(/C=C(/C#N)c2ccc(F)cc2)c(C)n1-c1ccc(N(C)C)cc1	12364105	XJJGOBCTCXTABB-ZHZULCJRSA-N	359.448	5.363	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1cccc(F)c1	4828132	BTIKNGXQEKIUMR-UNOMPAQXSA-N	374.371	5.377	50	50	FKGA	
CCOc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)cc3)cs2)o1	4976573	MHOIJDVIGIXDNR-LCYFTJDESA-N	356.834	5.519	50	50	FKGA	
O=[PH](c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1	115809527	BURLUCWESWRNKW-UHFFFAOYSA-N	354.389	5.531	50	50	FKGA	
C/C(=N/NC(=O)c1ccc(Cl)c(Cl)c1)C12CC3CC(CC(C3)C1)C2	5020937	DRHKBOVDEKVAID-JJFYIABZSA-N	365.304	5.316	50	50	FKGA	
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccc(Cl)s3)nc12	6254501	OHGQKQLAKONGNZ-UHFFFAOYSA-N	356.661	5.958	50	50	FKGA	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(c1ccccc1)c1ccccc1	100696687	YKGNSDOKNWFVRS-BVYCBKJFSA-N	356.446	5.393	50	50	FKGA	
C/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)c1ccc2ccccc2c1	4577628	CFJLAFCSAPMIKT-NLRVBDNBSA-N	364.448	5.661	50	50	FKGA	
CCCCCCCCC(=O)N/N=C/c1cc2ccc(C)cc2nc1Cl	102306994	JTLGNPJMSDUPFU-HYARGMPZSA-N	359.901	5.397	50	50	FKGA	
CCCCOc1ccc2ccccc2c1/C=C(/C#N)c1nc2ccccc2[nH]1	4678094	YIPSFKYMCACSJZ-SDXDJHTJSA-N	367.452	5.959	50	50	FKGA	
O=C(C[C@@H](Cl)C(Cl)(Cl)Cl)c1ccc(Cl)cc1Cl	3160221	FVNOWKARXLHQFS-SECBINFHSA-N	354.875	5.544	50	50	FKGA	
Cc1ccc(COc2ccc(C(=O)N/N=C/C=C/c3ccccc3)cc2)cc1	4360647	YUOMFXDGUWICCH-JVWXNFGLSA-N	370.452	5.003	50	50	FKGA	
CC1(C)Cc2ccccc2C(NC(=O)c2ccc(Cl)cc2Cl)=C1C#N	4770740	TYCDKPKAUVJGGL-UHFFFAOYSA-N	371.267	5.240	50	50	FKGA	
CCCCCCOc1ccccc1C=C(C#N)c1nc2ccccc2s1	1857797413	YZWVEMWNCLUYFQ-UHFFFAOYSA-N	362.498	6.320	50	50	FKGA	
COc1ccccc1/C=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1	4020385	ZQOHNSZGUCUKQY-XNTDXEJSSA-N	352.846	5.536	50	50	FKGA	
COc1ccc(N/C=C(/C#N)c2nc(-c3ccc(C)cc3C)cs2)cc1	4947682	RGJZMXFLKXPIJT-VBKFSLOCSA-N	361.470	5.412	50	50	FKGA	
FC(F)(F)c1cc(C(F)(F)F)c(Cl)c(C(Cl)Cl)c1Cl	95676745	IKJASDVXBXNWQN-UHFFFAOYSA-N	365.915	6.507	50	50	FKGA	
CCCCC/C=C/C/C=C/C/C=C/C/C=C\CCCC[P@](=O)(F)OC	306146608	KWKZCGMJGHHOKJ-DPJCDZNPSA-N	370.489	7.941	50	50	FKGA	
Cc1ccc(/C=N\NC(=O)c2csc3c2CC[C@H](C(C)(C)C)C3)s1	17074327	SLGJEEXWGRYAAZ-NLLJVSSUSA-N	360.548	5.033	50	50	FKGA	
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3cccc(OC(C)C)c3)nc12	6254505	IRCRGROLOGYWHJ-UHFFFAOYSA-N	374.267	6.030	50	50	FKGA	
N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccccc1F	5028059	NMWQBTXPBYTSEQ-QBFSEMIESA-N	361.401	5.510	50	50	FKGA	aggregator
N#C/C(=C/c1ccccc1OCc1ccc(F)cc1)c1ccc(C(=O)O)cc1	4820833	OPADABTVHJFTSQ-MOSHPQCFSA-N	373.383	5.167	50	50	FKGA	
Cc1ccc(COc2ccc(/C=C(/C#N)c3nc4ccccc4[nH]3)cc2)cc1	16292446	RQQVDPXUXWKHRD-ZHZULCJRSA-N	365.436	5.515	50	50	FKGA	
COC(=O)c1ccccc1-c1ccc(/C=C(/C#N)c2ccc(Cl)cc2)o1	16346501	GKBHCBUXFPTAOE-QINSGFPZSA-N	363.800	5.451	50	50	FKGA	
CC(C)COc1cccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)c1	5908088	ANWMICDELYKXAH-UHFFFAOYSA-N	374.267	5.969	50	50	FKGA	
Cc1cc(C)c(CSS(=O)(=O)Cc2c(C)cc(C)cc2C)c(C)c1	689847	PJWGPMDODVNPKY-UHFFFAOYSA-N	362.560	5.300	50	50	FKGA	
C=CCCCCCCCCCC(=O)N/N=C/c1c(Cl)cccc1Cl	4795970	GHALRBJTGKKISU-PXLXIMEGSA-N	369.336	6.140	50	50	FKGA	
O=C(Cl)c1cc(-c2ccc(Cl)c(Cl)c2)nc2c(Cl)cccc12	6335032	ZXZVNCSJJHOEDM-UHFFFAOYSA-N	371.050	6.241	50	50	FKGA	
C[C@@H]1CCC[C@H](N(Cc2c(F)cccc2Cl)C(=O)[C@@H](F)Cl)[C@@H]1C	2325898395	AKBSYXQYQNJRCZ-NSLUBLRVSA-N	364.263	5.167	50	50	FKGA	
Cc1ccccc1-c1nc(C(Cl)Cl)nc2cc(-c3ccccc3)nn12	1857798522	LQHYLGFUUVGAMJ-UHFFFAOYSA-N	369.255	5.243	50	50	FKGA	
CCc1ccccc1N/C=C(\C#N)c1nc(-c2ccc(Cl)cc2)cs1	4817196	GEMBUSFJXGQBQQ-FOWTUZBSSA-N	365.889	6.002	50	50	FKGA	
Cc1ccc(-c2ccc(/C=C(/C#N)c3ccc(Cl)cc3)o2)cc1[N+](=O)[O-]	16319767	PUNAAPJVJWAJLU-YBEGLDIGSA-N	364.788	5.881	50	50	FKGA	
Cc1ccc(-n2nc(C)c(/C=C(\C#N)c3nc4ccccc4[nH]3)c2C)cc1C	3899732	SKJWZJNBVCKCBH-LDADJPATSA-N	367.456	5.046	50	50	FKGA	
CCCCCCCCCCCCCCC(=O)NNc1c(C)cccc1C	101018829	RITFCISPWKJECE-UHFFFAOYSA-N	360.586	6.838	50	50	FKGA	
Clc1ccc(P(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1	59434205	IQKSLJOIKWOGIZ-UHFFFAOYSA-N	365.627	5.405	50	50	FKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(C)cc3)n2)cc1	13372273	GREAQKSAAZUIJO-STZFKDTASA-N	358.510	6.525	50	50	FKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)c3ccccc3)o2)c(Br)c1	2853442	TZHZYCOXJVNDSW-FOWTUZBSSA-N	364.242	6.082	50	50	FKGA	
O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccccc1	1231442	WUDHRCVFPRFRFJ-SRZZPIQSSA-N	374.227	5.409	50	50	FKGA	
Oc1ccc2ccccc2c1SSc1c(O)ccc2ccccc12	1957909	RFAXLXKIAKIUDT-UHFFFAOYSA-N	350.464	6.204	50	50	FKGA	in-vitro
Cn1nc(C(F)(F)F)c(CCl)c1Oc1ccc(Cl)cc1Cl	2567150	LIZVBBQENBMZRT-UHFFFAOYSA-N	359.562	5.277	50	50	FKGA	
CC1(C)OB(c2cc(Cl)cc(O[Si](C)(C)C(C)(C)C)c2)OC1(C)C	169905039	ICTHPQOEOSYNSZ-UHFFFAOYSA-N	368.786	5.023	50	50	FKGA	in-vitro
COC(=O)c1cccc(-c2ccc(/C=C(/C#N)c3ccc(Cl)cc3)o2)c1	16346372	RRUJFTPDGYCCTH-ATVHPVEESA-N	363.800	5.451	50	50	FKGA	
CC1=C(C#N)C(c2ccc(-c3cccc(C(F)(F)F)c3)o2)C(C#N)=C(C)N1	25559013	WNLULZCVXFNXDQ-UHFFFAOYSA-N	369.346	5.247	50	50	FKGA	
C[C@]12CC[C@H](Cl)CC1=CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CCC21OCCO1	253617383	JWVPKJKRSPZPMN-YDETXVTLSA-N	350.930	5.300	50	50	FKGA	
CCc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	19770214	JZNYRBSYJSEXBY-HYBUGGRVSA-N	368.480	5.134	50	50	FKGA	
CC(=O)O[C@H]1CC[C@@]23CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CC[C@@H]13	169832422	ZYWITBYSQQRZED-TXTPUJOMSA-N	352.591	5.299	50	50	FKGA	
N#C/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1cccc(F)c1	1059017	WVZAJLCAMTZUSY-PTNGSMBKSA-N	357.306	6.169	50	50	FKGA	
CC(C)(C)c1cc(/C=C(\C#N)C(=O)c2ccccc2)cc(C(C)(C)C)c1O	5293088	JCSRLWWDNRVIFI-LDADJPATSA-N	361.485	5.777	50	50	FKGA	
Cc1ccc(/C=C(/C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)o1	4071220	VRQQTCSKMNXBAW-SDQBBNPISA-N	361.253	6.083	50	50	FKGA	
CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)NN=C2CCC(C(C)(C)C)CC2)cc1	5726809	ZUAPAFXAXYXOIT-HBYOEVMUSA-N	368.565	5.796	50	50	FKGA	
CC(C)Cc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	5908588	WSBGXTAHSJPQNY-UHFFFAOYSA-N	358.268	6.133	50	50	FKGA	
N#C/C(=C\c1cc2c3c(c1)CCCN3CCC2)c1nc2ccccc2s1	205705703	RRCMMLUUGIUYPN-QGOAFFKASA-N	357.482	5.059	50	50	FKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)cc1[N+](=O)[O-]	4678109	ZWBWQTMPQRUTEO-XNTDXEJSSA-N	370.368	5.104	50	50	FKGA	
N#C/C(=C/c1ccccc1OCc1ccccc1Cl)c1cccc(C#N)c1	4820661	QEERMIPEPAXLKO-BKUYFWCQSA-N	370.839	5.855	50	50	FKGA	
CCOc1c(Cl)cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1Cl	12393030	ZMGQYOHUUPZMAH-MLPAPPSSSA-N	363.200	5.364	50	50	FKGA	
CCOc1cc(/C=C(/C#N)c2ccc(Cl)cc2)cc(Cl)c1OCC	16319975	OKDDHCJAYILTFW-DHDCSXOGSA-N	362.256	5.855	50	50	FKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3sccc3C)n2)cc1OC	5061187	HZBXTTWLTPVJKA-NTEUORMPSA-N	368.483	5.261	50	50	FKGA	
O=C(Cl)c1cc(Cl)ccc1OCc1cccc(Br)c1	40451572	CHRMJXIZAHMNLM-UHFFFAOYSA-N	360.034	5.061	50	50	FKGA	
CN(CCc1ccncc1)Cc1ccc(CO[Si](C)(C)C(C)(C)C)cc1	170616889	QQLOBQJQVMXYJZ-UHFFFAOYSA-N	370.613	5.278	50	50	FKGA	
CCCCCCCCCCCCCCCCI	6845604	KMWHQYDMBYABKL-UHFFFAOYSA-N	352.344	6.903	50	50	FKGA	biogenic,in-vitro
CC1=C(C#N)[C@H](c2ccc(-c3ccccc3)o2)C2=C(CC(C)(C)CC2=O)N1	627071	JXEIQTVYOBGMFB-OAQYLSRUSA-N	358.441	5.074	50	50	FKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CCC(=O)[C@@H]2C1=O)[C@H]3O[Si](C)(C)C(C)(C)C	257358836	WSJMUQNUGHFXEO-REWKAPCFSA-N	364.602	5.141	50	50	FKGA	
Cl/C=C(\Cl)[C@@H](Cl)[C@H](Cl)C(Cl)(Cl)C(Cl)Cl	102315134	ZLAGTGNESILSGN-LAPMIXIMSA-N	359.722	5.498	50	50	FKGA	
Cc1ccccc1-c1cc(C(=O)N/N=C/c2ccsc2)c2ccccc2n1	999927	REJZYJAIMDIRJD-YDZHTSKRSA-N	371.465	5.036	50	50	FKGA	
CCOc1ccc(Cl)cc1/C=C(/C#N)c1ccc(Br)cc1	16275785	RVZNTZCVAGMVJR-ZROIWOOFSA-N	362.654	5.565	50	50	FKGA	
C[Si](C)(C)O[Si](CCCCl)(O[Si](C)(C)C)O[Si](C)(C)C	170157553	MMWCHSBIWFYBBL-UHFFFAOYSA-N	373.190	5.109	50	50	FKGA	in-vitro
BrCc1cccc(/C=C/c2cccc(CBr)c2)c1	3132222	LYKGEHMGSLQZGZ-BQYQJAHWSA-N	366.096	5.647	50	50	FKGA	
COc1cccc(-c2onc3ccc(S(F)(F)(F)(F)F)cc23)c1	108618874	ONCFSXRJVAEPOR-UHFFFAOYSA-N	351.296	6.161	50	50	FKGA	
C[C@@H]1OC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C	169830928	AWUUEOFMBNBQBH-JYJNAYRXSA-N	358.671	5.700	50	50	FKGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3c(Cl)ccc([N+](=O)[O-])c3Cl)nc2c1	4418842	GVCJVUNXVPVDAN-JXMROGBWSA-N	373.199	5.151	50	50	FKGA	
N#C/C(=C/c1ccc(Sc2ccc(Cl)cc2)o1)c1ccc(F)cc1	4739638	JPLOIFKFJQVIRX-KAMYIIQDSA-N	355.821	6.287	50	50	FKGA	
CC(C)(C)c1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	5904221	XTSLRNBWMWTHFW-UHFFFAOYSA-N	358.268	6.232	50	50	FKGA	
Cc1cccc2c(C(=O)Cl)cc(-c3cccc(Br)c3)nc12	6318413	YGDXZKAQRQDDFY-UHFFFAOYSA-N	360.638	5.352	50	50	FKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1O	102290525	ZBRFOGGCODPJDY-HIXSDJFHSA-N	374.569	6.324	50	50	FKGA	
Cc1cc(C)cc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccccc3)c2C)c1	1188320	OVMDEKOCIHLIKD-KGENOOAVSA-N	369.468	5.257	50	50	FKGA	
BrCc1c(CBr)c2ccccc2c2ccccc12	3160080	AQWDNOHHPXNCAB-UHFFFAOYSA-N	364.080	5.783	50	50	FKGA	
Cc1cccc(NC(=O)NN(C(=O)Nc2ccccc2C)c2ccccc2)c1	2166308	KRBXXSGDOSDZQA-UHFFFAOYSA-N	374.444	5.079	50	50	FKGA	
CC(=O)C1=C(C)NC(SCC=C(C)C)=C(C#N)[C@H]1c1ccccc1Cl	5020375	ONLWSIVKOCBKAF-LJQANCHMSA-N	372.921	5.324	50	50	FKGA	
OB(O)c1ccc2c(-c3ccccc3)c3ccccc3c(-c3ccccc3)c2c1	169747784	MVUDLJXJTYSUGF-UHFFFAOYSA-N	374.248	5.007	50	50	FKGA	in-vitro
CCOc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(Cl)c1OCC	5116042	WUVDNSAKBGEQQL-NTEUORMPSA-N	367.836	5.078	50	50	FKGA	
Cc1c(-c2ccc(Cl)cc2Cl)nc2ccccc2c1C(=O)Cl	6254390	AUNAETBMLGITNU-UHFFFAOYSA-N	350.632	5.896	50	50	FKGA	
N#C/C(=C/c1ccc(Br)cc1)c1c(Cl)cccc1Cl	4546408	DCDUOIZITOFWTR-FLIBITNWSA-N	353.046	5.820	50	50	FKGA	
CC/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1cccs1	4651706	WEHKLQKYNGQYBI-HEHNFIMWSA-N	358.507	5.245	50	50	FKGA	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\C=O	82226556	MFGFXZMIIRCQOA-PSTDWBAXSA-N	356.594	8.058	50	50	FKGA	
BrCc1ccccc1/C=C/c1ccccc1CBr	100716680	WOVAUJKDCFCSRE-MDZDMXLPSA-N	366.096	5.647	50	50	FKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CCCC[C@H](O[Si](C)(C)C(C)(C)C)C1=O	169837487	RCBCQCHBKQYJFL-HOTGVXAUSA-N	372.698	5.910	50	50	FKGA	
Cc1ccc(Cl)cc1-c1ccc(/C=N/NC(=O)[C@@H]2[C@H]3CCCC[C@]32C)o1	225347097	ZUYXGPDRKZIGCF-FUCSDKOVSA-N	370.880	5.185	50	50	FKGA	
CN(c1ccccc1)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1	4757771	GDBBINNIXXCQTM-OBGWFSINSA-N	367.477	6.128	50	50	FKGA	
CCOC(=O)Nc1ccc2c(c1)-c1cc(N(CCl)CCl)ccc1C2	5947938	XEHBVNDWAAZQEP-UHFFFAOYSA-N	365.260	5.025	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1cccc(Cl)c1	100036197	IYSZEUYPTXCWBQ-PTGBLXJZSA-N	364.961	6.491	50	50	FKGA	
C[C@@]12CCC[C@@H]1[C@H]1CC=C3C[C@@H](OC(=O)CCl)CC[C@]3(C)[C@@H]1CC2	254488213	JILNZFBOTCLXDL-ZBGUWCLVSA-N	350.930	5.490	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccc2c(c1)OCO2	102287645	BGSAOMMUPBXUNL-HAVVHWLPSA-N	374.525	5.567	50	50	FKGA	
Cc1cc(C)c2nc(-c3ccc(CC(C)C)cc3)cc(C(=O)Cl)c2c1	6255351	UNJYXRBOIDTGDC-UHFFFAOYSA-N	351.877	6.096	50	50	FKGA	
COc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)cc1OC	4350463	IYHDKTVUKMQZIZ-LICLKQGHSA-N	362.454	5.200	50	50	FKGA	
CC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)NN=C2CCC(C(C)(C)C)CC2)cc1	5726800	ZUAPAFXAXYXOIT-LLQWEQGGSA-N	368.565	5.796	50	50	FKGA	
ClP1O[C@H]2CC[C@@H]3CCCC[C@@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1	605655257	CLSPTHCYEZECMY-FXFILXLPSA-N	370.901	6.669	50	50	FKGA	
CCCC[C@H](CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1	4975824	FMJSMJQBSVNSBF-IBGZPJMESA-N	361.485	5.772	50	50	FKGA	aggregator,biogenic,in-man
COc1ccc(-c2csc(/C(C#N)=C/c3cccc(C)c3)n2)cc1OC	5008843	VPTJESGMBMZFOQ-LICLKQGHSA-N	362.454	5.200	50	50	FKGA	
Cc1ccc(S[C@H](C)C(=O)NN=C(c2ccccc2)c2ccccc2)cc1	5746516	UYPKFYQYMBPIMM-GOSISDBHSA-N	374.509	5.044	50	50	FKGA	
Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccccc3)c2C)c(C)c1	1188981	UACBRXVFECLFTO-KGENOOAVSA-N	369.468	5.257	50	50	FKGA	
CC(C)Cc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	5908567	FKJRMZAHGRLENV-UHFFFAOYSA-N	358.268	6.133	50	50	FKGA	
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccc(Cl)cc3)nc12	6254496	ROCLWKZJODZHRV-UHFFFAOYSA-N	350.632	5.896	50	50	FKGA	
Cc1ccc(-c2cc(C(=O)N/N=C/C3CCCCC3)c3ccccc3n2)cc1	6814944	CFICUCCOFJXHPO-PCLIKHOPSA-N	371.484	5.506	50	50	FKGA	
N#C/C(=C\C=C\c1ccco1)c1nc(-c2cc3ccccc3oc2=O)cs1	2861594	FKIHJRDYRHVFAJ-GLDFFTCZSA-N	372.405	5.130	50	50	FKGA	
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccc(C(C)C)cc3)nc12	6254494	QMVBCKUQAHDNPI-UHFFFAOYSA-N	358.268	6.366	50	50	FKGA	
Cc1c(C)c2c(c(C)c1O[Si](C)(C)C(C)(C)C)CC[C@@](C)(CO)O2	196896137	KAGOPTSULYPVCD-FQEVSTJZSA-N	350.575	5.072	50	50	FKGA	
CCCOc1ccc2ccccc2c1/C=C(/C#N)c1nc2ccccc2[nH]1	4678120	MVGJMJWLBSZKSK-VKAVYKQESA-N	353.425	5.569	50	50	FKGA	
COc1cc(CCl)c(OCC[C@@H](C)CCCC(C)C)cc1CCl	5019116	NLOCNKYNECKGNC-HNNXBMFYSA-N	361.353	6.404	50	50	FKGA	
Cn1c(/C(C#N)=C/c2ccc(OCc3ccccc3)cc2)nc2ccccc21	5093989	ZGYQGCAEQHRLSL-HMMYKYKNSA-N	365.436	5.216	50	50	FKGA	
CCO[Si](CCCCCCCCCCCN=[N+]=[N-])(OCC)OCC	169744984	WCDFLYKXACDAES-UHFFFAOYSA-N	359.587	5.856	50	50	FKGA	
C[C@]12CC[C@@H](OC(=O)CCl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257349648	PUOMYSMUJCHSOD-JEOUVKQFSA-N	352.946	5.570	50	50	FKGA	
N#C/C(=C/c1ccc(-c2ccc(F)cc2)o1)c1cccc(Br)c1	15799702	AZOMTKUPNGAHQB-PTNGSMBKSA-N	368.205	5.912	50	50	FKGA	
C[Si](C)(CCl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	169816633	QDOIQJJYSDZNDH-UHFFFAOYSA-N	356.967	5.647	50	50	FKGA	
N#C/C(=C\c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccccc1Cl	2861443	LKHFXIDPMMCMOQ-SDNWHVSQSA-N	350.761	5.572	50	50	FKGA	
Cc1ccc2cc(/C=N/NC(=O)c3cccc4ccccc34)c(Cl)nc2c1	5795860	FUJLYDWVDSMJEY-ZMOGYAJESA-N	373.843	5.114	50	50	FKGA	
O=C(CCCl)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21	2196896	FXICIRYKSSFPAZ-UHFFFAOYSA-N	357.784	5.464	50	50	FKGA	
Cc1cc(CBr)cc(-c2cc(C)cc(CBr)c2)c1	3132253	SLIFETFBQWFUNA-UHFFFAOYSA-N	368.112	5.760	50	50	FKGA	
CCOc1ccccc1/C=C(\C#N)c1nc(-c2ccc(OC)cc2)cs1	3998037	ILEDFRVFGHZZOQ-SFQUDFHCSA-N	362.454	5.282	50	50	FKGA	
CC(C)Oc1cccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)c1	5911176	ZMWLLPOOMCYAHV-UHFFFAOYSA-N	360.240	5.721	50	50	FKGA	
FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccc(Cl)cc3)cc2c1	103861091	XTSVHIMFYSGGSS-UHFFFAOYSA-N	353.743	7.146	50	50	FKGA	
CCCCOc1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)cc1OC	4726063	CDDHPKRUIJZJPJ-ATVHPVEESA-N	361.445	5.123	50	50	FKGA	
O=P(CCC12CC3CC(CC(C3)C1)C2)(c1ccccc1)c1ccccc1	100858040	RTZYNKIQZTXCSL-UHFFFAOYSA-N	364.469	5.607	50	50	FKGA	
CCCCCCCC[Si](C)(C)O[Si](C)(C)CCCCCCCC	195781355	VZSZUXBTVQNMOY-UHFFFAOYSA-N	358.759	8.134	50	50	FKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccc(-c2ccccc2)cc1	2057891	JHROIMOZXFLFRV-XMMPIXPASA-N	374.443	5.725	50	50	FKGA	
CCOc1ccc(N(Cc2cccc3ccccc23)C(=O)CCl)cc1	665887177	ZIBSBGIUYGLJBX-UHFFFAOYSA-N	353.849	5.011	50	50	FKGA	
C#CCOc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1Br	2849472	NGJUXCYTCSKUCN-GDNBJRDFSA-N	372.649	5.179	50	50	FKGA	
Cc1ccc(/C=C(/C#N)c2nc(-c3ccc(-c4ccccc4)cc3)cs2)o1	15357014	HCQFZAIYKRZWLM-MOSHPQCFSA-N	368.461	6.443	50	50	FKGA	
N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nc1cccc2cccnc12	1909165	HJTJXKAEPJRQPQ-NBVRZTHBSA-N	365.392	5.040	50	50	FKGA	
CCOc1ccccc1/C=C(\C#N)c1nc(-c2ccc(C)cc2C)cs1	3997826	VOQOCOKWILVQRD-LDADJPATSA-N	360.482	5.890	50	50	FKGA	
N#CSc1ccc(NC(=O)c2ccc(CSc3ccccc3)o2)cc1	4837952	MCSBGRBAGONWDP-UHFFFAOYSA-N	366.467	5.397	50	50	FKGA	
COc1ccc(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)cc1OC	5234459	NBQKXLZTSGVGBX-OQLLNIDSSA-N	366.417	5.031	50	50	FKGA	
N#C/C(=C/c1ccc(Sc2ccccc2)o1)C(=O)Nc1ccc(F)cc1	1211662	ZTHQJVUCRHZDHF-OWBHPGMISA-N	364.401	5.116	50	50	FKGA	
Cc1cc(C)c2nc(-c3cccc(OCC(C)C)c3)cc(C(=O)Cl)c2c1	6255389	RDWIRHNYVXNHCW-UHFFFAOYSA-N	367.876	5.932	50	50	FKGA	
C[C@@H](Br)C12CC3(Br)C[C@@](C)(C1)C[C@@](C)(C3)C2	100073003	FYBHVDNBMAEARY-PGDPNYEUSA-N	350.138	5.284	50	50	FKGA	
N#C/C(=C\c1cc2ccccc2nc1Cl)c1nc(-c2ccccc2)cs1	4991379	KLUMXMRGYDFTAX-GZTJUZNOSA-N	373.868	6.076	50	50	FKGA	
CC(C)[C@@H](c1ccccc1)N(O[C@H](C)c1ccc(CCl)cc1)C(C)(C)C	257373342	WZYBDTCNEIULNZ-GCJKJVERSA-N	373.968	6.916	50	50	FKGA	
C/C(=C\CC[C@@H](C)I)CO[Si](C)(C)C(C)(C)C	169832253	WKFXMONWHKIAND-CNELAYHGSA-N	368.375	5.558	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2ccccc2Cl)cc1)c1ccc(C#N)cc1	16393348	RTQYVNKYRUQJFG-BKUYFWCQSA-N	370.839	5.855	50	50	FKGA	
CCCCCCCCCCCCCCCC[C@@H](Br)C(=O)O	59847379	KRBFFJIZAKABSA-QGZVFWFLSA-N	363.380	6.706	50	50	FKGA	
FS(F)(F)(F)(F)c1ccc(Cl)c(I)c1	1775955471	XGBZNYYCDWNBKJ-UHFFFAOYSA-N	364.504	5.602	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Cl)cc3)n2)cc1	1191003	GAKRFUHAXQJZMZ-RVDMUPIBSA-N	351.862	5.749	50	50	FKGA	
CC(C)(C)C(=O)Nc1ncccc1CCCO[Si](C)(C)C(C)(C)C	169794140	MYQUECVILKJYDX-UHFFFAOYSA-N	350.579	5.021	50	50	FKGA	in-vitro
OB(O)c1c2ccccc2c(-c2ccc(-c3ccccc3)cc2)c2ccccc12	170029181	QIOZCMIWAVEQPN-UHFFFAOYSA-N	374.248	5.007	50	50	FKGA	
N#C/C(=C\c1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1ccccc1	263639754	HLXOJQDLDQJDSV-LDADJPATSA-N	350.343	5.832	50	50	FKGA	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OP(=O)(c1ccccc1)c1ccccc1)C2	104131692	JEQQPNAFLBWHEX-WEYGHZABSA-N	354.430	5.147	50	50	FKGA	
CCCCC/C=C/C/C=C/C/C=C\C/C=C/CCCC[P@](=O)(F)OC	306146609	KWKZCGMJGHHOKJ-SLGWIEOCSA-N	370.489	7.941	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2ccccc2)cc1)c1ccc2c(c1)OCO2	2859302	ZYJQRBVEFBXEMJ-NDENLUEZSA-N	355.393	5.058	50	50	FKGA	
CCOC(=O)c1c(C)n(-c2ccccc2)c2ccc(OCCCCl)cc12	4689373	ZTYYQLCWKVEXBE-UHFFFAOYSA-N	371.864	5.123	50	50	FKGA	
CCCCCCCOc1ccccc1/C=N/NC(=O)c1ccc(C)cc1	334160995	QMHGSFGSMTUVIT-HAVVHWLPSA-N	352.478	5.108	50	50	FKGA	
CCc1ccc2nc(-c3ccc(OC(C)C)cc3)cc(C(=O)Cl)c2c1	40457195	ONTGCJNEYKYCOV-UHFFFAOYSA-N	353.849	5.630	50	50	FKGA	
Cc1cccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccccc3)c2C)c1C	1189442	WDBOCERARGDOOT-KGENOOAVSA-N	369.468	5.257	50	50	FKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)s1	6125198	QSWDPHXCYPWDLW-UHFFFAOYSA-N	350.270	5.867	50	50	FKGA	
CC(C)c1cc(C(=O)N/N=C/c2ccc(Cl)s2)c(O)c(C(C)C)c1	2110434	NERBMQIJTWBLRD-AWQFTUOYSA-N	364.898	5.118	50	50	FKGA	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](NC(=O)OCc2ccccc2)CC1	382675035	MPUOBRKKVOKPRB-IYARVYRRSA-N	363.574	5.246	50	50	FKGA	
Cn1c(/C(C#N)=C/c2c(Cl)ccc(Cl)c2Cl)nc2ccccc21	3945090	STYRZIBAHUHAAU-CSKARUKUSA-N	362.647	5.598	50	50	FKGA	
CC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)NN=C2CCC(C(C)(C)C)CC2)cc1	5726804	ZUAPAFXAXYXOIT-QYAPWVIVSA-N	368.565	5.796	50	50	FKGA	
CN(C)c1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1Br	12364150	XXWWCRBVOSBETI-ZROIWOOFSA-N	361.670	5.233	50	50	FKGA	
CCOc1ccc(C2=C(C=O)[C@@H](c3ccccc3C)c3ccccc3O2)cc1	690196	ZKFOAZZUNKNAOW-DEOSSOPVSA-N	370.448	5.528	50	50	FKGA	
O=P(Cl)(C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2	100032508	RTFVOXURDFZPKR-UHFFFAOYSA-N	352.886	6.441	50	50	FKGA	in-vitro
CCCCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)cc1	4020467	SGEGVFZWEVWKMN-XSFVSMFZSA-N	374.509	6.362	50	50	FKGA	
Cc1cc(C)c2nc(-c3ccc(OC(C)C)cc3)cc(C(=O)Cl)c2c1	6255357	FIHISVALSAKNIX-UHFFFAOYSA-N	353.849	5.685	50	50	FKGA	
O=C(N/N=C/c1cccs1)c1sc2cc(Cl)ccc2c1Cl	1216426	YDXSEHYWJIEYFQ-REZTVBANSA-N	355.271	5.034	50	50	FKGA	
CC(C)[C@@H]1CC[C@]2(C)C[C@@H]3C(=C(C#N)[C@@]45CC[C@@H](C)[C@@H]4CC[C@@]35C)C[C@@H]12	71786355	JFAJPWOLFMZDCP-CRKPEOAQSA-N	351.578	6.751	50	50	FKGA	
CCCCCCCCCCCCCCCCNC(=O)CBr	100007785	SEFRJSBFZDHSLJ-UHFFFAOYSA-N	362.396	5.979	50	50	FKGA	in-vitro
CCCCCCCCC(=O)N/N=C/c1cccc(OCc2ccccc2)c1	100455439	KJEXDBWXIYYJIC-HKOYGPOVSA-N	366.505	5.466	50	50	FKGA	
N#C/C(=C\c1ccccc1Cl)c1nc(-c2ccc3c(c2)OCO3)cs1	4425856	CHHGDKAIBZBPBB-VGOFMYFVSA-N	366.829	5.256	50	50	FKGA	
O=C(CCn1c2ccccc2c2ccccc21)N/N=C/C=C/c1ccccc1	2363451	KJPXZMOXQQJBKS-RNZORNNISA-N	367.452	5.000	50	50	FKGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3ccc([N+](=O)[O-])c(Cl)c3Cl)nc2c1	5125748	QTXUNNFJUSWSSJ-YRNVUSSQSA-N	373.199	5.151	50	50	FKGA	
N#C/C(=C/c1ccc(Br)cc1)c1nc(-c2ccccc2)cs1	22343319	KPMAIRHNDOHOML-GDNBJRDFSA-N	367.271	5.637	50	50	FKGA	
Cc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccc(Cl)cc4)o3)[nH]c2c1	5151896	LAUPYWGLMUUCOM-RVDMUPIBSA-N	359.816	5.849	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1)c1cccc(F)c1	16426131	GDDOOULEUYKKGV-NDENLUEZSA-N	373.383	5.167	50	50	FKGA	
CCCCCCCCCCCSSCCCCCCCCCCC	79417931	BMMUJKMHJWGHJA-UHFFFAOYSA-N	374.744	9.429	50	50	FKGA	
S=C=Nc1c(Br)cc(Cl)c(Cl)c1Br	15444560	IEJCKFQIYIVWON-UHFFFAOYSA-N	361.873	5.253	50	50	FKGA	
C=CC[C@@H]1CC(=O)[C@@H](C)C[C@H]1[C@H](CO[Si](C)(C)C(C)(C)C)C(C)C	169833176	GHKYCQMJQPJVEZ-WJFTUGDTSA-N	352.635	6.088	50	50	FKGA	
C[C@]12C[C@@H](Br)C(=O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12	5276513	WDTWEWZLXQZFPG-ZPPCSSRVSA-N	353.344	5.362	50	50	FKGA	
C(=N/C1CCCCC1)\c1ccccc1P(c1ccccc1)c1ccccc1	100012674	CWYDMJZWNROFGL-LHLOQNFPSA-N	371.464	5.196	50	50	FKGA	
CC(C)(C)[Si](C)(C)Oc1c(Cl)cc(Br)cc1Cl	169904534	KNKUFFVFNKGIDT-UHFFFAOYSA-N	356.163	6.140	50	50	FKGA	in-vitro
N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1	3929486	YTAOBBFIOAEMLL-REQDGWNSSA-N	354.287	5.061	50	50	FKGA	fda
O=C(N/N=C/c1ccc2ccccc2c1)c1sc2ccccc2c1Cl	5949286	RFKRRWDPTICJFC-WSDLNYQXSA-N	364.857	5.472	50	50	FKGA	
O=C(CCCC[C@H]1CCSS1)N[C@H]1CCCc2c1[nH]c1ccccc21	409415082	SQCBPMUXODHOFG-KSSFIOAISA-N	374.575	5.376	50	50	FKGA	biogenic
CC1(C)C[C@@H]2C[C@@]2(C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)O[C@]23C1	169830126	DTVQVXOROXVZJM-NULLKMHESA-N	350.619	5.771	50	50	FKGA	
CCCC[C@H](CC)Cc1ccccc1/C(=C(\C#N)C(=O)O)c1ccccc1	36470969	LHYLFFLGLWAFDR-CCWVLBSLSA-N	361.485	5.856	50	50	FKGA	
N#C/C(=C\C=C\c1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1	1190830	ZRPCRYUCXXVSOV-KGUOSTGJSA-N	359.410	5.339	50	50	FKGA	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1C1CCCCC1	1188234	BEBMCWGIXJVUBC-QGOAFFKASA-N	365.452	5.295	50	50	FKGA	
Fc1cc(CBr)cc(-c2c(F)c(F)c(F)c(F)c2F)c1	1772716594	HFZYIOREAXSEFQ-UHFFFAOYSA-N	355.075	5.083	50	50	FKGA	
C[C@@H]1OC=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C	169834034	AWUUEOFMBNBQBH-HRCADAONSA-N	358.671	5.700	50	50	FKGA	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1cccc(F)c1	1064118	WFNMIIFJRMABCU-JLHYYAGUSA-N	358.199	6.457	50	50	FKGA	
CC(C)(C)[Si](C)(C)Oc1cc(Br)c(F)c(C(F)(F)F)c1	261494284	UEZYKTLWGCANAE-UHFFFAOYSA-N	373.260	5.991	50	50	FKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)cc1	6277516	FQIUEYXETREWMR-UHFFFAOYSA-N	360.638	5.352	50	50	FKGA	
O=C(N/N=C(\C=C\c1ccccc1)c1ccccc1)[C@H]1C[C@H]1c1ccccc1	22017264	BYYTZKZABZPZDA-QLNTYRNCSA-N	366.464	5.024	50	50	FKGA	
N#C/C(=C\c1cccc2ccccc12)c1nc(-c2ccc(F)cc2)cs1	4010128	RECSVLGYMJKOCK-LDADJPATSA-N	356.425	6.167	50	50	FKGA	
N#CC(C#N)=C1C=C(c2ccccc2)N(Cc2ccccc2)[C@@H]2CCCC[C@@H]12	170614296	KABBQJMJEIXGSI-LADGPHEKSA-N	365.480	5.446	50	50	FKGA	
C[C@]1(O[Si](C)(C)C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C	253527908	QIUQOXIBUBXJBO-OGDHSWOFSA-N	360.614	5.738	50	50	FKGA	
CCCOc1ccc(Cl)cc1/C=C(/C#N)c1nc2cc(C)ccc2[nH]1	4726064	RSELNBWSHRPDAY-GDNBJRDFSA-N	351.837	5.378	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(F)cc1	5051048	GJWFSQSUOBKHNN-UYRXBGFRSA-N	374.371	5.377	50	50	FKGA	
CCCCCC12CCC(C(=O)Oc3ccc(N=C=S)cc3)(CC1)CC2	2558662	BXZVNXOHCXCVAG-UHFFFAOYSA-N	357.519	6.247	50	50	FKGA	
O=C(CCl)O[C@@H](c1c2ccccc2cc2ccccc12)C(F)(F)F	5518254	HZWCNINRSSRVMU-KRWDZBQOSA-N	352.739	5.378	50	50	FKGA	
Nc1c(SSc2ccc(Cl)c(F)c2N)ccc(Cl)c1F	1857783674	NQOUMHBIICXXQH-UHFFFAOYSA-N	353.246	5.235	50	50	FKGA	
C[C@@H]1CC2=C(OC(N)=C(C#N)[C@H]2c2ccccc2)/C(=C/c2ccccc2)C1	4534584	GUSTXCBPMWRCHE-KQLXMHBRSA-N	354.453	5.262	50	50	FKGA	
CCCCCCCCCCCCCCCCCCCCBr	6921161	CZASMUMJSKOHFJ-UHFFFAOYSA-N	361.452	8.423	50	50	FKGA	in-vitro
CCOc1ccc(-c2csc(/C(C#N)=C\C=C\c3ccccc3)n2)cc1	16513198	PDHBKXMNZVZGDZ-CAMSTOTOSA-N	358.466	5.829	50	50	FKGA	
CCCCCCCCCCCCCCCC/C=C/[C@@H]1CC(=O)OC1=O	100028630	KAYAKFYASWYOEB-CECJQHFESA-N	350.543	6.504	50	50	FKGA	in-vitro
CCCCCCCCCCCCSc1nn(CCl)c(=S)s1	106866116	SUYNMPMBQUREGE-UHFFFAOYSA-N	367.049	6.883	50	50	FKGA	
COc1cccc(-c2onc3cc(S(F)(F)(F)(F)F)ccc23)c1	108618880	PIMRTWBWHNRLLT-UHFFFAOYSA-N	351.296	6.161	50	50	FKGA	
C/C=C/C[P+](Cc1cccc(OC)c1)(c1ccccc1)c1ccccc1	100470119	JJENXYVKIINFKE-ONEGZZNKSA-N	361.445	5.440	50	50	FKGA	
C=CC[C@@]12CCC3(CC1=CCC[C@H]2O[Si](C)(C)C(C)(C)C)OCCO3	169833526	LLUYLGHUPOFUIA-UYAOXDASSA-N	364.602	5.587	50	50	FKGA	
COc1ccc(-c2csc(/C(C#N)=C\Nc3cccc(C)c3C)n2)cc1	15659419	OPVFHOVNUVEWJE-ATVHPVEESA-N	361.470	5.412	50	50	FKGA	
N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)Nc1cccc2ncccc12	851311	CHTJYAPVDRDJOF-SAPNQHFASA-N	365.392	5.040	50	50	FKGA	
Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3cccc(C)c3)c2C)cc1	1195258	QLDMQUSLYMNOKU-KGENOOAVSA-N	369.468	5.257	50	50	FKGA	
N#C/C(=C(/O)c1cccs1)c1nc2cc(C(F)(F)F)ccc2s1	101018202	VBIOFHPHRKLGGW-LCYFTJDESA-N	352.362	5.326	50	50	FKGA	
Cc1cc2nc(/C(C#N)=C/c3ccc(N4CCCC4)cc3C)[nH]c2cc1C	4809650	VWRDSEDPTWIEIT-CPNJWEJPSA-N	356.473	5.153	50	50	FKGA	
ClC1=C[C@H]2[C@@H]3[C@H]4[C@@H](C4(Cl)Cl)C4(CC4)[C@H]3[C@@H]([C@H]1Cl)C21CC1	252695045	UCMPKRWKCHKHFK-KUYVHCERSA-N	350.116	5.202	50	50	FKGA	
CCCCCCCCCCCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1	102309825	MMRKVDIGKJSFKN-LYBHJNIJSA-N	373.541	5.428	50	50	FKGA	
COc1cccc(-c2csc(/C(C#N)=C\Nc3cccc(C)c3C)n2)c1	15659491	TUIQEDRPUYIMFF-ATVHPVEESA-N	361.470	5.412	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)c1ccc(F)cc1	4748586	GXRXIYQWQLWGIP-UNOMPAQXSA-N	374.371	5.377	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OCC	102290164	USVNLRYUPYLGHP-HIXSDJFHSA-N	374.569	6.237	50	50	FKGA	
C/C(=N/NC(=O)c1sc2ccccc2c1Cl)c1ccc(C)cc1C	16309676	ABPMRAWLVFTXJK-BKUYFWCQSA-N	356.878	5.326	50	50	FKGA	
C/C(=C/CC[C@@H](C)I)CO[Si](C)(C)C(C)(C)C	1501069189	WKFXMONWHKIAND-KIWPFMIBSA-N	368.375	5.558	50	50	FKGA	
CCOc1ccc(C2=C(C=O)[C@H](c3ccccc3)c3ccccc3O2)cc1	722033	CJNSFMAPNOGHED-HSZRJFAPSA-N	356.421	5.220	50	50	FKGA	
Cc1c(-c2cccc(Cl)c2)nc2c(C)c(Cl)ccc2c1C(=O)Cl	6254486	JVDQJKUOUYDVSH-UHFFFAOYSA-N	364.659	6.204	50	50	FKGA	
CCOc1ccc(Br)cc1/C=C(/C#N)c1ccc(Cl)cc1	12363007	DRVLCYOCRMTOHF-ZROIWOOFSA-N	362.654	5.565	50	50	FKGA	
Cc1ccccc1[C@H]1C=C(c2ccccc2)OC(c2ccccc2)=C1C=O	2377599	COTFYXSYTAKQRL-JOCHJYFZSA-N	352.433	5.760	50	50	FKGA	
C[C@H](OCCC(C)(C)O[Si](C)(C)C)[C@H]1CC[C@H]2C(=O)CCC[C@]12C	195870509	KOKCWHXZUQQNAX-PFRQMTDMSA-N	354.607	5.197	50	50	FKGA	
S=C=Nc1c(Br)cc(Br)c(Cl)c1Cl	15444555	QLUFBDKCGIVUFC-UHFFFAOYSA-N	361.873	5.253	50	50	FKGA	
N#C/C(=C\C=C\c1ccccc1)c1nc(-c2ccc3c(c2)OCO3)cs1	1190657	RBGVCWQFQTWQLO-AQHRCUNFSA-N	358.422	5.159	50	50	FKGA	
FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1	103861081	FAGKVGKSGOWVRE-UHFFFAOYSA-N	354.731	6.541	50	50	FKGA	
CC(=O)O[C@@H]1CC[C@@]23CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CC[C@@H]13	169832419	ZYWITBYSQQRZED-VYMYIBDJSA-N	352.591	5.299	50	50	FKGA	
N#C/C(=C/c1ccc(Sc2ccccc2)cc1)c1ccc(C(=O)O)cc1	4820528	KHKYDHDIWHZDEL-RGEXLXHISA-N	357.434	5.600	50	50	FKGA	
C/C(=N/NC(=O)c1sc2ccccc2c1Cl)c1ccc(Cl)s1	20157409	OITRFEZCTQFLGP-LSCVHKIXSA-N	369.298	5.424	50	50	FKGA	
COc1ccc(OC)c(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)c1	4155039	SSVWBWFUAAUVSF-OQLLNIDSSA-N	366.417	5.031	50	50	FKGA	
Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccccc3C)c2C)cc1	1194870	KBHPQIHAYJPWQL-KGENOOAVSA-N	369.468	5.257	50	50	FKGA	
ClCC(c1ccc(Br)cc1)c1ccc(Br)cc1	1698375	IVZSOMYJMXCGLE-UHFFFAOYSA-N	374.503	5.582	50	50	FKGA	
N#C/C(=C\Nc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1Cl	100944988	DJJSBSVBJBDQKI-ZHACJKMWSA-N	350.727	5.061	50	50	FKGA	
CC[C@@H](Nc1cccc2ccccc12)C(=O)NN=C(C)/C=C/c1ccccc1	245245245	COGKFFWRYJNQPD-BIESYFAMSA-N	371.484	5.236	50	50	FKGA	
C=C1[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CO[Si](C)(C)C(C)(C)C	169982812	ITBIDWSGCHAPLY-BBWFWOEESA-N	372.698	5.336	50	50	FKGA	
CCCCOc1cccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)c1	6042743	LFACHMYPGRDGJT-UHFFFAOYSA-N	353.849	5.768	50	50	FKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3ccc(Cl)cc3)n2)cc1	4020406	VZFHTIIDECCUJN-LFIBNONCSA-N	366.873	5.926	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccccc3Cl)n2)c(C)c1	4020418	QXBIEPRCKNQCHR-MHWRWJLKSA-N	350.874	6.145	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C\Nc3ccc(C(C)C)cc3)n2)c(C)c1	5044331	XHFHVPJBQHWKEX-UYRXBGFRSA-N	373.525	6.527	50	50	FKGA	
CC(C)Oc1ccc2ccccc2c1/C=C(\C#N)C(=O)Nc1ccccc1	55473712	WLDXLYULLQVVGC-NBVRZTHBSA-N	356.425	5.173	50	50	FKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccncc1	102291503	OTJVCVUCTTUMCU-HIXSDJFHSA-N	359.558	6.013	50	50	FKGA	
Cc1ccc2nc(/C(C#N)=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)[nH]c2c1	4579687	WMQSZORCVCWAMP-SDNWHVSQSA-N	370.368	5.104	50	50	FKGA	
O=C(N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1ccccc1	1877919	MYKIHJVMFRBWTB-SRZZPIQSSA-N	359.212	5.017	50	50	FKGA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](Cl)CC[C@@]43C)[C@H]1CCC21OCCO1	245239515	JWVPKJKRSPZPMN-FZWBFHRNSA-N	350.930	5.300	50	50	FKGA	
COc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1	3864949	ZOYYDHCBUGSNAH-XNTDXEJSSA-N	352.846	5.536	50	50	FKGA	
Cc1cccc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)c1	100814119	APAFUCDSCJBJKH-UHFFFAOYSA-N	367.432	5.804	50	50	FKGA	
Fc1ccccc1-c1nc(C(Cl)Cl)nc2cc(-c3ccccc3)nn12	1857798711	ZZAJJSKNJIWDKB-UHFFFAOYSA-N	373.218	5.074	50	50	FKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccc(C(F)(F)F)cc1	753411	RGIPDGLOLLZFMC-GOSISDBHSA-N	366.342	5.077	50	50	FKGA	
Fc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	95676293	UJXLGYDRNZYYKO-UHFFFAOYSA-N	371.415	5.320	50	50	FKGA	
N#C/C(=C\c1ccc(-c2ccc(Br)cc2)o1)c1cccs1	623258	OMRMHFZAEYVQKR-JLHYYAGUSA-N	356.244	5.835	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccccc3[N+](=O)[O-])n2)c(C)c1	3997699	JJNNEIQAFMVCAD-MHWRWJLKSA-N	361.426	5.399	50	50	FKGA	
O=C(CCl)O[C@@H](c1cc2ccccc2c2ccccc12)C(F)(F)F	25560744	ZWLZGLBVOMTHDX-KRWDZBQOSA-N	352.739	5.378	50	50	FKGA	
N#C/C(=C/c1ccccc1OCc1cccc([N+](=O)[O-])c1)c1cccc(F)c1	2876481	VGAKMWIICUDDDC-UNOMPAQXSA-N	374.371	5.377	50	50	FKGA	
O=C(Cl)c1cc(Br)ccc1OCc1ccc(Cl)cc1	40451483	UPOQKXYWLDITOZ-UHFFFAOYSA-N	360.034	5.061	50	50	FKGA	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccc(Cl)c(Cl)c1	2885762	HGVHKKAOAMQODH-FBCYGCLPSA-N	362.043	5.064	50	50	FKGA	
COc1cccc(C=C(C#N)C#N)c1OCc1ccc(Cl)c(Cl)c1	17074062	ULLSSXUAZGZFQW-UHFFFAOYSA-N	359.212	5.012	50	50	FKGA	
N#C/C(=C/c1ccc(Sc2nc3ccccc3[nH]2)o1)c1cccc(F)c1	17432722	DHRHFDZEHNDWHW-KAMYIIQDSA-N	361.401	5.510	50	50	FKGA	aggregator
CC1(C)C[C@@]2(C)CC=C[C@@]23[C@@H]1CC[C@]3(C#N)CCCCO[Si](C)(C)C	169831138	AXWOGFBAWDXJEL-PSWRPDDJSA-N	359.630	6.311	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C(C)/C=C/c1ccccc1	102316739	ZVQTVJNANOMORP-OWQPAALXSA-N	370.581	6.893	50	50	FKGA	
Cc1cccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c1	95731037	XKZWSRYFZIVDSZ-UHFFFAOYSA-N	367.452	5.489	50	50	FKGA	
C[C@]12C[C@@H](Br)C(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257350301	WDTWEWZLXQZFPG-FTNQIXBISA-N	353.344	5.362	50	50	FKGA	
CC(C)Oc1cccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)c1	5911156	MUILOWKUPJNCPI-UHFFFAOYSA-N	360.240	5.721	50	50	FKGA	
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccccc3Cl)nc12	6254508	UDNBBVBUUMWVLH-UHFFFAOYSA-N	350.632	5.896	50	50	FKGA	
Cc1cc(C)c2nc(-c3ccc(Br)cc3)cc(C(=O)Cl)c2c1	6255342	FBKMJCZHWHWKJY-UHFFFAOYSA-N	374.665	5.660	50	50	FKGA	
FC(F)(F)CCCCCCCCCCCI	169795244	DOGMMYYIOKWUEU-UHFFFAOYSA-N	350.206	5.885	50	50	FKGA	
Cc1ccsc1/C=C(\C#N)c1nc2cc(C(F)(F)F)ccc2s1	5060392	QKTQIMPJEXGYIV-UXBLZVDNSA-N	350.390	5.749	50	50	FKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CCC(=O)[C@H]2C1=O)[C@H]3O[Si](C)(C)C(C)(C)C	216490709	WSJMUQNUGHFXEO-YPDNMPECSA-N	364.602	5.141	50	50	FKGA	
N#C/C(=C\c1ccc(Cl)cc1)c1ccc(C(=O)c2ccc(F)cc2)s1	3048854	KUXQUJBXVBPMTG-RVDMUPIBSA-N	367.832	5.836	50	50	FKGA	
O=C(Cl)c1cc(Cl)ccc1OCc1ccc(Br)cc1	40451564	PHQWQDKCOFOPLL-UHFFFAOYSA-N	360.034	5.061	50	50	FKGA	
N#C/C(=C/c1ccc(N2CCCCC2)cc1)c1cccc(Br)c1	4819044	QMDIZODPFWBFHN-AQTBWJFISA-N	367.290	5.504	50	50	FKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3ccc(Cl)cc3)n2)cc1	3997704	FEXRLZQUDJKBQI-XNTDXEJSSA-N	352.846	5.536	50	50	FKGA	
ClC1=C(Cl)[C@]2(Cl)[C@@H]3C=C[C@@H](Cl)[C@@H]3[C@@]1(Cl)C2(Cl)Cl	103604923	FRCCEHPWNOQAEU-WVANLWNPSA-N	373.321	5.242	50	50	FKGA	
Cc1cc2nc(/C(C#N)=C/c3cccc(Oc4ccccc4)c3)[nH]c2cc1C	4809692	YVLYUGUBMCWNNN-CPNJWEJPSA-N	365.436	6.036	50	50	FKGA	
CC(C)(C)c1cc(C(=O)[C@H](Cl)Cc2ccccc2)cc(C(C)(C)C)c1O	45067741	HOBHCJYVEKNKAM-LJQANCHMSA-N	372.936	6.020	50	50	FKGA	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(\C#N)c2ccc(Cl)cc2)o1	2849421	VWTQGTNLYFBCMB-RVDMUPIBSA-N	364.788	5.881	50	50	FKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCCCC4)cc3C)nc2c1	5028040	AXHJUQAVRGSIPK-RGEXLXHISA-N	356.473	5.234	50	50	FKGA	
O=C(CCl)Nc1ccc(SCc2ccc(Cl)cc2Cl)cc1	8730074	OFWFYNNMCQUQNA-UHFFFAOYSA-N	360.693	5.463	50	50	FKGA	
CCCCCCCOc1ccccc1/C=N/NC(=O)c1ccccc1Cl	334160443	DXFLRBDTOLRTPP-XQNSMLJCSA-N	372.896	5.453	50	50	FKGA	
BrCc1ccc(Oc2ccc(CBr)cc2)cc1	100041943	QPSFOUFNVQVKKJ-UHFFFAOYSA-N	356.057	5.269	50	50	FKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C\c3sccc3C)n2)cc1	4903490	WDXUNWGXWNGMAR-PDGQHHTCSA-N	364.539	6.587	50	50	FKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CCC=C2[C@H]1O)[C@@H]3O[Si](C)(C)C(C)(C)C	169831033	VPDAVBUXKAGDQF-BNMPRLHWSA-N	350.619	5.674	50	50	FKGA	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(\C#N)c2ccccc2Cl)o1	1122894	NLFJBBZYXZKGCN-SDNWHVSQSA-N	364.788	5.881	50	50	FKGA	
COc1ccc2[nH]c(/C(C#N)=C\c3cc(C(C)C)c(OC)cc3C)nc2c1	5028310	KJEZLOHFFMQFHE-SXGWCWSVSA-N	361.445	5.076	50	50	FKGA	
CC(C)(C)C1CCC(C(=O)OC(=O)C2CCC(C(C)(C)C)CC2)CC1	100541931	VEYUWLYNXXBCSH-UHFFFAOYSA-N	350.543	5.761	50	50	FKGA	
CCc1cccc2c(/C=C(\C#N)C(=O)c3c[nH]c4ccc(OC)cc34)c[nH]c12	222099757	QXGHMSGDONOSKP-OQLLNIDSSA-N	369.424	5.010	50	50	FKGA	
Cc1cc(SSc2cc(C)c(C)cc2[N+](=O)[O-])c([N+](=O)[O-])cc1C	3145421	SFQQBZUWFUKBDD-UHFFFAOYSA-N	364.448	5.536	50	50	FKGA	
CCCCCCCCCCCCCCCC/C=C/[C@H]1CC(=O)OC1=O	100028638	KAYAKFYASWYOEB-PCYKQNFTSA-N	350.543	6.504	50	50	FKGA	in-vitro
CCCCCOC(=O)NN=C(/C=C/c1ccccc1)/C=C/c1ccccc1	2854364	FXDDVVRTIJZEHB-YTEMWHBBSA-N	362.473	5.686	50	50	FKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1ccc(-c2ccccc2)cc1	2057890	JHROIMOZXFLFRV-DEOSSOPVSA-N	374.443	5.725	50	50	FKGA	
Cc1cccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)c1	4147470	OMQARHIPTYEBRP-RIYZIHGNSA-N	371.292	6.490	50	50	FKGA	
N#C/C(=C\c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(Cl)cc1	1891728	KAVBJNWQMOWVTG-RVDMUPIBSA-N	373.761	6.683	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cccc4ccccc34)n2)c(C)c1	4010011	AFWLVGKWBRISGK-DEDYPNTBSA-N	366.489	6.644	50	50	FKGA	
Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3cccc(C)c3)c2C)c1	4711267	MGHIINRICUOVDE-STZFKDTASA-N	369.468	5.257	50	50	FKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cccc(Cl)c3)n2)cc1	3997865	AEOLBLGHLOCTTN-OQLLNIDSSA-N	352.846	5.536	50	50	FKGA	
CC(C)(C)C(=O)/C(C#N)=C\c1cccn1Cc1ccc(Cl)cc1Cl	6823377	HOTQBLCLTXRPMS-ZROIWOOFSA-N	361.272	5.365	50	50	FKGA	
CC(C)=C1CC[C@H]2CCC3=CC(=O)C[C@@H]1[C@H]3[C@@H]2O[Si](C)(C)C(C)(C)C	257358124	RUADKSFDOJMTGJ-PSOYPTMXSA-N	360.614	6.049	50	50	FKGA	
O=C(N/N=C/c1ccc2ccccc2c1)c1ccc(-c2ccccc2)cc1	1948956	WFEBNHCRWGXELH-KOEQRZSOSA-N	350.421	5.271	50	50	FKGA	
CC(C)c1ccc(/C=N/NC(=O)C(c2ccccc2)c2ccccc2)cc1	2131763	CUYUBPDRUQKDTR-KOEQRZSOSA-N	356.469	5.092	50	50	FKGA	
N#C/C(=C/c1cccc(Cl)c1)c1nc(-c2ccc(Cl)cc2)cs1	4020335	IPNZUVWZLGDDMR-ZSOIEALJSA-N	357.265	6.181	50	50	FKGA	
CC(/C=C/C=C/c1ccccc1)=N\NC(=O)Cc1cccc2ccccc12	4591658	WAHPJXKWQOTTMK-OIEMVLAHSA-N	354.453	5.144	50	50	FKGA	
N#C/C(=C\c1cccs1)c1nc(-c2cccc(Br)c2)cs1	4795608	ZNHGBQUOCYWKRY-XYOKQWHBSA-N	373.300	5.698	50	50	FKGA	
N#C/C(=C\c1ccccc1Cl)c1nc(-c2ccc(Cl)cc2)cs1	3995663	NJZZKMWUYINAOP-NTEUORMPSA-N	357.265	6.181	50	50	FKGA	
Cc1ccc(Sc2ccc(/C=C(/C#N)c3nc4ccccc4[nH]3)cc2)cc1	5041683	IMDPSDPABOGXDI-JXAWBTAJSA-N	367.477	6.087	50	50	FKGA	
O=C(Cl)c1cc(Cl)ccc1OCc1ccc(Cl)c(Cl)c1	40451552	ORTLYGUSUPFWIL-UHFFFAOYSA-N	350.028	5.605	50	50	FKGA	
C[C@@H]1C[C@@]23CCCC[C@@H](CCC(=O)[C@@H]2C1=O)[C@@H]3O[Si](C)(C)C(C)(C)C	169830985	WSJMUQNUGHFXEO-UHRLKCEPSA-N	364.602	5.141	50	50	FKGA	
S=C=Nc1cc(Cl)c(Br)c(Cl)c1Br	15444569	LNPZFDJMNGIBOS-UHFFFAOYSA-N	361.873	5.253	50	50	FKGA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC[P@@](=O)(F)OC	17654246	KWKZCGMJGHHOKJ-WTIHWRCNSA-N	370.489	7.941	50	50	FKGA	in-vivo
N#C/C(=C/c1ccc(Br)cc1)c1nc(-c2cccs2)cs1	16134234	AEEMLFSWYOVSKK-WQLSENKSSA-N	373.300	5.698	50	50	FKGA	
CCOc1ccc(/C=C(/C#N)c2ccc(Br)cc2)cc1OCC	16424970	IINSATPVYFZYPA-WJDWOHSUSA-N	372.262	5.311	50	50	FKGA	
Cc1ccsc1/C=N/NC(=O)c1csc2c1CC[C@@H](C(C)(C)C)C2	2113325	YIEKGBWHGIKSQB-RNDVCUHJSA-N	360.548	5.033	50	50	FKGA	
C/C(=N\NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1cccs1	5031632	VLUBKSYTSRUGJG-BUVRLJJBSA-N	371.465	5.117	50	50	FKGA	
N#C/C(=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)c1ccc(F)cc1	5050197	IFRLBXGCWDHKIT-LCYFTJDESA-N	368.751	5.711	50	50	FKGA	
Cc1cccc(COc2ccccc2/C=C(\C#N)c2nc3ccccc3[nH]2)c1	4978838	POPGJQNMMJVAHS-XSFVSMFZSA-N	365.436	5.515	50	50	FKGA	
Cc1cccc(N/C=C(\C#N)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1	2906265	PSFMFVTZMPWDAM-RVDMUPIBSA-N	362.414	5.003	50	50	FKGA	
N#C/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)c1ccc(C#N)cc1	16398758	CPERESBXILHAAL-BOPFTXTBSA-N	364.326	5.901	50	50	FKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1cccc(C(F)(F)F)c1	756575	BYTWEWMCVHZFQI-GOSISDBHSA-N	366.342	5.077	50	50	FKGA	
CC[C@@H](C)c1ccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)cc1	6117204	BGLVZBUMDPNCGL-CQSZACIVSA-N	351.877	6.411	50	50	FKGA	
CCCc1cc(C(=O)NN=C(C2CCCCC2)C2CCCCC2)cs1	17074333	SPCWEZZMKWRYJR-UHFFFAOYSA-N	360.567	5.947	50	50	FKGA	
Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3N(Cc1ccccc1)C(=O)CCl	2254555	FGEREODCRDSWSC-FQEVSTJZSA-N	366.892	5.121	50	50	FKGA	
C=CCOc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1Br	2874429	XJVKPHPEGBTSNK-DHDCSXOGSA-N	358.210	5.217	50	50	FKGA	
N#C/C(=C\c1cccc(Cl)c1)c1nc2cc(C(F)(F)F)ccc2s1	5041512	CDYDLAOIGKEDSK-IZZDOVSWSA-N	364.779	6.033	50	50	FKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@H]1C[C@@H](Br)C2=O	254311638	JKZATLFLGWQFKU-XHAXUUNYSA-N	353.344	5.362	50	50	FKGA	
O=C(CCl)O[C@H](c1cc2ccccc2c2ccccc12)C(F)(F)F	5739771	ZWLZGLBVOMTHDX-QGZVFWFLSA-N	352.739	5.378	50	50	FKGA	
Cc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccc(F)cc3)c2C)cc1	15684625	BERIAIIDEODYTF-UYRXBGFRSA-N	373.431	5.087	50	50	FKGA	
N#CC1=C(SCc2ccccc2)NC(=O)C[C@H]1c1cccc2ccccc12	752223	VXZCPQOEEXHWQG-FQEVSTJZSA-N	370.477	5.112	50	50	FKGA	
CCCCCCCCC[C@@H](CCCCCCC)COC[C@@H](O)CCl	101016408	NZFZKSVPSFTPLA-RTWAWAEBSA-N	363.026	6.720	50	50	FKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3ccccc3OC)n2)cc1	4010402	CPZJDUHFSUFSQG-SFQUDFHCSA-N	362.454	5.282	50	50	FKGA	
CCCCCCCC[C@@H](Cl)[C@@H](Cl)CCCCCCCC(=O)OC	100298133	KYPMPURXQCFWCJ-MSOLQXFVSA-N	367.401	6.856	50	50	FKGA	biogenic
N#C/C(=C\c1cccs1)c1nc(-c2ccc(Cl)cc2Cl)cs1	4853370	QCUHJNKCMFYWER-UXBLZVDNSA-N	363.294	6.243	50	50	FKGA	
CC(C)(C)c1ccc(/C=C(\C#N)c2nc(-c3ccc(F)cc3)cs2)cc1	5063772	FLFPBNTUGWDERS-SFQUDFHCSA-N	362.473	6.311	50	50	FKGA	
N#C/C(=C\c1cccc(Br)c1)Sc1nc2ccccc2s1	4820384	GKTFRBTXLAEIAB-UKTHLTGXSA-N	373.300	5.716	50	50	FKGA	
CC1=C(C#N)[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(CC(C)(C)CC2=O)N1	759429	ZSKGAPQDYYYXQF-QGZVFWFLSA-N	361.272	5.121	50	50	FKGA	
N#CC1=C(SCc2ccccc2)NC(=O)C[C@@H]1c1cccc2ccccc12	752222	VXZCPQOEEXHWQG-HXUWFJFHSA-N	370.477	5.112	50	50	FKGA	
Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2F)o1	252494796	OFFQOODJJPFUII-GXDHUFHOSA-N	364.351	5.079	50	50	FKGA	
C/C(=N/NC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12)C(C)C	17075168	VVEVDWOPWWPNQZ-OYKKKHCWSA-N	365.864	5.317	50	50	FKGA	
C=C1CCC(O[Si](C)(C)C(C)(C)C)=C2[C@@H]1CCC1=CCC[C@@]3(C)[C@@H]1[C@@H]23	169833602	YAVKWNNPEOACRJ-DKOYFPBOSA-N	356.626	6.995	50	50	FKGA	
COc1ccc(/C(C#N)=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1	43761163	VQJBJTLDSGUUSO-LDADJPATSA-N	363.501	6.060	50	50	FKGA	
N#CC(C#N)=Cc1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1	220955002	ZSMTZHJTNSQAKU-UHFFFAOYSA-N	363.631	5.656	50	50	FKGA	
CC1=C(C#N)[C@@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1	635089	LYULZGBNQQXACR-MRXNPFEDSA-N	361.272	5.121	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cccc4ccccc34)n2)cc1	4903508	RGUTYEKOEDERPG-DEDYPNTBSA-N	352.462	6.336	50	50	FKGA	
C[C@@H](NC(=O)CCCC[C@H]1CCSS1)C12CC3CC(CC(C3)C1)C2	888103882	HXPADCSXGDLVMC-MOAASNJQSA-N	367.624	5.422	50	50	FKGA	
COc1ccc(-c2csc(/C(C#N)=C\c3c[nH]c4ccccc34)n2)cc1	4538548	GJCAVXXTJGZCNB-GDNBJRDFSA-N	357.438	5.364	50	50	FKGA	
CCOc1cc(C)c(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1C(C)C	12363424	OVOTZKRPERKZFB-WQRHYEAKSA-N	350.418	5.490	50	50	FKGA	
CCC/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccc(C)s1	4651700	ITYHMVHZBHJZBU-ZBJSNUHESA-N	370.518	5.312	50	50	FKGA	
CN(C)c1ccc(/C=C(\C#N)c2nc3cc(C(F)(F)F)ccc3s2)cc1	4999134	JITCUOJZKFRHRM-UKTHLTGXSA-N	373.403	5.445	50	50	FKGA	
CCCCCCCCCCCCCCCC(=O)OC(=O)[C@@H]1CCCN1O	100047427	YDXJJDRXKAQBIE-IBGZPJMESA-N	369.546	5.391	50	50	FKGA	in-vitro
Cc1cccc(/C(C#N)=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)c1	4840118	DCZXRBFFTVIVAB-PDGQHHTCSA-N	357.369	5.155	50	50	FKGA	
ClP(Cl)c1ccccc1Oc1ccccc1P(Cl)Cl	101371692	XDOGVZTTZQALKT-UHFFFAOYSA-N	371.955	6.309	50	50	FKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@H]1C[C@@H](Br)C2=O	257348862	JKZATLFLGWQFKU-RHHQKXHJSA-N	353.344	5.362	50	50	FKGA	
Fc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	95714132	DOAQDNJTIRZRTH-UHFFFAOYSA-N	371.415	5.320	50	50	FKGA	
C=CCOc1ccccc1/C=N/NC(=O)CCCCCCCCCCC	102301709	RQXZMLFYUWLABD-FCDQGJHFSA-N	358.526	5.622	50	50	FKGA	
CCCCOc1cc(C(F)(F)F)nc2ccc(CBr)cc12	2565075	CPJPAUTYYDWZNP-UHFFFAOYSA-N	362.189	5.327	50	50	FKGA	
Cc1cc(/C=C(/C#N)c2cccc(F)c2)c(C)n1-c1ccc2c(c1)OCO2	12393083	WRFLCGJWCRAZIR-NVMNQCDNSA-N	360.388	5.026	50	50	FKGA	
CCOc1ccc(C2=C(C=O)[C@@H](c3ccccc3)c3ccccc3O2)cc1	722031	CJNSFMAPNOGHED-QHCPKHFHSA-N	356.421	5.220	50	50	FKGA	
N#C/C(=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc(Cl)cc1	1218558	GXCGWIXKYUFHDP-RVDMUPIBSA-N	350.761	5.572	50	50	FKGA	
CC(C)Oc1ccc2ccccc2c1/C=C(\C#N)c1nc2ccccc2[nH]1	5042177	ZRYBAMDQRRFEJT-GHRIWEEISA-N	353.425	5.567	50	50	FKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)c([N+](=O)[O-])c1	4997672	NVIOBSVJPTXNLZ-SDNWHVSQSA-N	370.368	5.104	50	50	FKGA	
Cc1cc(C)c2nc(-c3ccc(C(C)(C)C)cc3)cc(C(=O)Cl)c2c1	6255345	LLCISGYITOMBDD-UHFFFAOYSA-N	351.877	6.195	50	50	FKGA	
N#C/C(=C/c1cccs1)c1nc(-c2cc3ccccc3oc2=O)cs1	4645087	QNSRDOZUVVDZSF-JYRVWZFOSA-N	362.435	5.042	50	50	FKGA	
Cc1cccc(COc2cccc(/C=C(/C#N)c3ccc([N+](=O)[O-])cc3)c2)c1	16393643	BVMGVPYKKOGWSW-BKUYFWCQSA-N	370.408	5.546	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2cccc(C(=O)O)c2)cc1)c1ccc(F)cc1	15768700	UDEUMTOTUGJQLY-NDENLUEZSA-N	373.383	5.167	50	50	FKGA	
CN(C)c1ccc(/C=C(/C#N)c2nc3cc(C(F)(F)F)ccc3s2)cc1	35189968	JITCUOJZKFRHRM-LCYFTJDESA-N	373.403	5.445	50	50	FKGA	
N#C/C(=C\c1cc(Br)cs1)c1nc(-c2ccncc2)cs1	209262273	TVYWKCNKFMIGMA-VZUCSPMQSA-N	374.288	5.093	50	50	FKGA	
CCCCOc1ccc(C(=O)Nc2ccc(SC#N)cc2Cl)cc1	2840254	YVCNRVONZDFIKX-UHFFFAOYSA-N	360.866	5.344	50	50	FKGA	
N#C/C(=C\c1ccccc1[N+](=O)[O-])c1nc(-c2ccc(Cl)cc2)cs1	3997598	ARNLVQWPBYIEQI-NTEUORMPSA-N	367.817	5.436	50	50	FKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C[C@@H](Br)C2=O	257348860	JKZATLFLGWQFKU-HHHNKWSNSA-N	353.344	5.362	50	50	FKGA	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccc(C(C)(C)C)cc1)c1ccccc1Cl	5725318	LLJRTNDDTJTOPE-ZWNWYESHSA-N	368.908	5.281	50	50	FKGA	
CCCCCCCCCCCCCCCC[C@H](Br)C(=O)O	59847378	KRBFFJIZAKABSA-KRWDZBQOSA-N	363.380	6.706	50	50	FKGA	
CCOc1ccc(/C(C#N)=C/c2ccc(Br)cc2)cc1OCC	1111554	RHBRVFIPNSNEFV-LFIBNONCSA-N	372.262	5.311	50	50	FKGA	
Cc1cccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccc(F)cc3)c2C)c1	1189348	XRYNBUVJHWHBNC-CPNJWEJPSA-N	373.431	5.087	50	50	FKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3ccccc3F)n2)cc1	4010830	MYWKAMMDCRYGGS-LFIBNONCSA-N	350.418	5.412	50	50	FKGA	
CCOc1ccc(N/C=C(/C#N)c2nc(-c3ccc(F)cc3)cs2)cc1	4794853	ILCCOHGMSKJSGW-QINSGFPZSA-N	365.433	5.324	50	50	FKGA	
N#C/C(=C/c1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1	4723660	RRFOQVQFWUUBDB-XFFZJAGNSA-N	351.620	5.192	50	50	FKGA	
Cc1cc2nc(/C(C#N)=C\c3cc(Cl)cc(Cl)c3O)[nH]c2cc1C	4775963	CQNIJEUFTGLLCJ-XGICHPGQSA-N	358.228	5.256	50	50	FKGA	
N#C/C(=C\c1coc2ccccc2c1=O)c1nc(-c2ccccc2F)cs1	6931690	CBZACEFTBMZOLB-UKTHLTGXSA-N	374.396	5.120	50	50	FKGA	
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccc(OC(C)C)cc3)nc12	6254497	AVWBABAJJWMQEK-UHFFFAOYSA-N	374.267	6.030	50	50	FKGA	
Cc1ccccc1N=P(c1ccccc1)(c1ccccc1)c1ccccc1	95676487	BRVKYNOLBGVHFJ-UHFFFAOYSA-N	367.432	5.804	50	50	FKGA	
CCO/C=N/C1=C(C#N)[C@@H](c2ccc(C)cc2)c2ccc3ccccc3c2O1	1547138032	TXIGLHCULFBUIW-WGLQLPMYSA-N	368.436	5.473	50	50	FKGA	
C=C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101011145	PSDOHKFRPIPOFP-UHFFFAOYSA-N	365.436	5.651	50	50	FKGA	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1SCc1ccccc1	1127632	HGNDDPMDKNRVIJ-UHFFFAOYSA-N	365.410	5.106	50	50	FKGA	
Cc1ccc(/C=N\NC(=O)c2csc3c2CC[C@@H](C(C)(C)C)C3)s1	17074328	SLGJEEXWGRYAAZ-CFFVULROSA-N	360.548	5.033	50	50	FKGA	
CC(C)(C)c1cc(/C=N\NC(=O)Nc2ccccc2)cc(C(C)(C)C)c1O	29763945	UNJDNVXDOXCXCM-UCQKPKSFSA-N	367.493	5.143	50	50	FKGA	
C=C1[C@H]2C[C@@](C)(CO)C[C@H]2C[C@]2(C)CC[C@]12O[Si](C)(C)C(C)(C)C	169830593	ZAISZPHMGUUPNJ-ZZEDZQHJSA-N	350.619	5.532	50	50	FKGA	
N#CC(C#N)=CC1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1	1214323	KBKZJRDBHYWOQA-XMMPIXPASA-N	360.416	5.596	50	50	FKGA	
CN(CCCl)c1ccc(C=CC2=[N+](C)c3ccccc3C2(C)C)cc1	4365582	VBYTYJCVXMXUBS-UHFFFAOYSA-N	353.917	5.081	50	50	FKGA	in-vitro
N#C/C(=C/c1ccc(O)cc1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1	13600690	CMIDBNGMKUSQCA-QPEQYQDCSA-N	373.264	5.887	50	50	FKGA	
O=C(NN(c1ccccc1)c1ccccc1)c1ccc(Cl)cc1Cl	2870888	PGMSWPCCEZPAOT-UHFFFAOYSA-N	357.240	5.477	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2cccc(F)c2)cc1)c1ccc([N+](=O)[O-])cc1	12392998	SQOKZSNSQRHUAD-UNOMPAQXSA-N	374.371	5.377	50	50	FKGA	
Cl/C=C(\Cl)[C@H](Cl)[C@H](Cl)C(Cl)(Cl)C(Cl)Cl	102315130	ZLAGTGNESILSGN-MMJOVEBUSA-N	359.722	5.498	50	50	FKGA	
N#C/C(=C/c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1)c1ccc(Cl)cc1	16346113	SRTPSTWHVOFDSF-LCYFTJDESA-N	368.751	5.711	50	50	FKGA	
CC[C@H](C)Oc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1Cl	16474279	LXCKUPKXTKPQQN-NWRYFCBHSA-N	355.821	5.280	50	50	FKGA	
N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1	3997882	VUYOAEAZCYSOFK-NTEUORMPSA-N	367.817	5.436	50	50	FKGA	
N#C/C(=C\c1ccccc1OCc1ccc(C(=O)O)cc1)c1ccccc1	4740753	CRWZLYOECPDECL-KGENOOAVSA-N	355.393	5.028	50	50	FKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)cc1	5008835	XOAKDDALGBPOAK-RIYZIHGNSA-N	371.292	6.490	50	50	FKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(N4CCCCC4)cc3F)nc2c1	4739804	DOQPOOQAEVOCBU-ATVHPVEESA-N	360.436	5.065	50	50	FKGA	
CCOc1ccc2ccccc2c1/C=C(\C#N)c1nc2ccc(C)cc2[nH]1	4955750	UDMORIBPTCYAKF-GHRIWEEISA-N	353.425	5.487	50	50	FKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(OC)cc3)n2)cc1	12377465	FPNBYXBWLHPTIN-ZHZULCJRSA-N	374.509	6.225	50	50	FKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3cccc(Br)c3)cs2)o1	15686602	ASJXGELCEFEWLH-MDWZMJQESA-N	371.259	5.538	50	50	FKGA	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccc(Cl)cc1Cl	666551	OFRNWQBTQDQYEI-GOSISDBHSA-N	367.235	5.365	50	50	FKGA	
Cc1c(C)c2c(c(C)c1O[Si](C)(C)C(C)(C)C)CC[C@](C)(CO)O2	196896121	KAGOPTSULYPVCD-HXUWFJFHSA-N	350.575	5.072	50	50	FKGA	
CCCCc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	6043180	JFWFGTHFKCQWIT-UHFFFAOYSA-N	358.268	6.277	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/Nc3ccc(Cl)cc3)n2)cc1C	1190809	XCJCZBFDPHOBQX-LFIBNONCSA-N	365.889	6.057	50	50	FKGA	
CCCCCCCCCCCCCCCCNNC(=O)c1cccs1	1775953389	HSHXDCVZWHOWCS-UHFFFAOYSA-N	366.615	6.464	50	50	FKGA	
COc1ccc(/C=C(\C#N)c2nc3cc(C(F)(F)F)ccc3s2)cc1	5060692	XONMHENBVOLXCI-XYOKQWHBSA-N	360.360	5.388	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2ccccc2C#N)cc1)c1cccc(F)c1	2879078	BZFZCJMVDBKQTP-MTJSOVHGSA-N	354.384	5.341	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccccc1OC	102291063	QELIISXLOJOYOK-FCDQGJHFSA-N	360.542	5.846	50	50	FKGA	
C[C@@H]1[C@@H](N(Cc2c(F)cccc2Cl)C(=O)[C@@H](F)Cl)CCC[C@H]1C	2325898394	AKBSYXQYQNJRCZ-LZJQFABFSA-N	364.263	5.167	50	50	FKGA	
Cc1cc(C)c2nc(-c3cccc(OC(C)C)c3)cc(C(=O)Cl)c2c1	6255383	YVMPITDCFPOPMF-UHFFFAOYSA-N	353.849	5.685	50	50	FKGA	
CCc1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1	19770215	JZNYRBSYJSEXBY-YKSBVNFPSA-N	368.480	5.134	50	50	FKGA	
O=C(Cl)c1cc(Cl)ccc1OCc1ccc(Cl)cc1Cl	40451553	RFUXQEXXNZBOKH-UHFFFAOYSA-N	350.028	5.605	50	50	FKGA	
Cl[C@@H]1[C@@H](Cl)[C@@]23CCCCCCCCC[C@@H](CC4(OCCO4)[C@H]12)C3	257356116	FXEGJXJHBADSNC-CWQOZTLDSA-N	361.353	5.495	50	50	FKGA	
O=C(N/N=C\c1ccc(-c2ccccc2)cc1)c1cccc2ccccc12	32609434	WMLUYHNFXWEUFI-UQQQWYQISA-N	350.421	5.271	50	50	FKGA	
O=C(N/N=C/c1cccc(Cl)c1Cl)c1ccc(Cl)c(Cl)c1	2885789	NOTZFUSOSIJJNX-FBCYGCLPSA-N	362.043	5.064	50	50	FKGA	
CC(C)Oc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	5911129	PQWCJBLUHUJXNI-UHFFFAOYSA-N	360.240	5.721	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C/C=C/c1ccccc1	102290265	GYMDVZROOSIFKQ-ZMYQQVJKSA-N	356.554	6.503	50	50	FKGA	
O=[P@@](Cl)(C1C2CC3CC(C2)CC1C3)C12CC3CC(CC(C3)C1)C2	137305655	ZMCFEFZBSRDUPR-VZTIKKICSA-N	352.886	6.297	50	50	FKGA	
C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccc(C)s1	4651698	JPEFTFOXFPCURV-KGENOOAVSA-N	358.507	5.163	50	50	FKGA	
CCCCOc1ccc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc1	16511575	STIXACUGRLEJHX-RGEXLXHISA-N	360.482	6.053	50	50	FKGA	
N#C/C(=C/c1ccc(OCc2ccccc2C#N)cc1)c1ccc(F)cc1	1057471	DUWCJLPQSUXANH-BKUYFWCQSA-N	354.384	5.341	50	50	FKGA	
N#C/C(=C/c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccccc1F	12393012	FBVPHAYZQWXXEQ-AQTBWJFISA-N	370.402	6.032	50	50	FKGA	
C[Si](C)(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	196809780	BYKLMLTUBLIGIH-UHFFFAOYSA-N	363.537	5.319	50	50	FKGA	in-vitro
N#C/C(=C/c1ccc(-c2cccc(Cl)c2Cl)o1)c1ccc(C#N)cc1	4833233	PLHXAAWDLMFPAH-GDNBJRDFSA-N	365.219	6.189	50	50	FKGA	
CC(=O)Nc1sc(/C(C#N)=C/c2ccc(C)o2)nc1-c1ccc(C)cc1	4833526	USXWKQDVGLOZFJ-MHWRWJLKSA-N	363.442	5.043	50	50	FKGA	
Cc1ccc(Cl)cc1-c1ccc(/C=N/NC(=O)[C@@H]2[C@@H]3CCCC[C@]32C)o1	225347171	ZUYXGPDRKZIGCF-SBOVYWPYSA-N	370.880	5.185	50	50	FKGA	
Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(-c3ccccc3C)c2C)c1	5059117	WKHQVWSFCJMKMA-STZFKDTASA-N	369.468	5.257	50	50	FKGA	
COc1cccc(N/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)c1	2060086	JCLYMMJEKHLNDI-SDNWHVSQSA-N	367.861	5.449	50	50	FKGA	
CCCCCCCCCC[C@H](CBr)CCCCCCCC	59787264	XSQSDBVMLJNZKU-HXUWFJFHSA-N	361.452	8.279	50	50	FKGA	in-vitro
C[C@]1(O[Si](C)(C)C)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3CC[C@@]21C	253527910	QIUQOXIBUBXJBO-RBFKZVKLSA-N	360.614	5.738	50	50	FKGA	
c1ccc([P+](Cc2cccs2)(c2ccccc2)c2ccccc2)cc1	100096776	REYBFABFRQJQAI-UHFFFAOYSA-N	359.454	5.242	50	50	FKGA	in-vitro
C[C@@H]1CCC[C@H](N(Cc2c(F)cccc2Cl)C(=O)[C@H](F)Cl)[C@@H]1C	2325898397	AKBSYXQYQNJRCZ-XYPYXGAPSA-N	364.263	5.167	50	50	FKGA	
CCc1ccc(/C(C)=N/NC(=O)c2cc(C(C)C)cc(C(C)C)c2O)s1	5878224	HRPAFEQLYPSVQF-HYARGMPZSA-N	372.534	5.417	50	50	FKGA	
FS(F)(F)(F)(F)c1cccc(I)c1Cl	1775955496	ZNLIEAYYUPNQDP-UHFFFAOYSA-N	364.504	5.602	50	50	FKGA	
N#C/C(=C\c1cccs1)c1nc(-c2ccc(Br)cc2)cs1	4006672	FJYSXYFSKKFNNJ-XYOKQWHBSA-N	373.300	5.698	50	50	FKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1cccc(O)c1	102316123	AETUKGDWOZJTDP-HIXSDJFHSA-N	374.569	6.324	50	50	FKGA	
CCOc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3C)cs2)cc1	3997879	FUGVFZIAQMWNSC-LDADJPATSA-N	360.482	5.890	50	50	FKGA	
BrCCCCCCCCCCCCCCBr	95682165	SDENLXLNLFKRAR-UHFFFAOYSA-N	356.186	6.457	50	50	FKGA	
Cc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)Nc3ccccc3)c2C)cc1C	1190979	ORUNVOXZRAPXOL-KGENOOAVSA-N	369.468	5.257	50	50	FKGA	
C[C@H](c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	101011102	BQEDFQVPOZFCEZ-JOCHJYFZSA-N	367.452	5.742	50	50	FKGA	
CC(C)(C)[Si](C)(C)OC1CC2CC(O[Si](C)(C)C(C)(C)C)CC2C1	169830691	MTYQZOVSFBGTGB-UHFFFAOYSA-N	370.726	6.587	50	50	FKGA	
Cc1cccc(-n2c(C)cc(/C=C(/C#N)C(=O)Nc3ccccc3C)c2C)c1	4710595	DQPQBPCPRYTNJN-STZFKDTASA-N	369.468	5.257	50	50	FKGA	
COc1ccc(-c2csc(/C(C#N)=C\c3ccc(F)cc3)n2)cc1OC	4948982	JXJFTACABMSJJQ-DHDCSXOGSA-N	366.417	5.031	50	50	FKGA	
N#C/C(=C\c1cccc2ccccc12)c1nc(-c2ccc(Cl)cc2)cs1	3997506	NIFICHMPYUMUJZ-LDADJPATSA-N	372.880	6.681	50	50	FKGA	
CC[C@H](Nc1cccc2ccccc12)C(=O)NN=C(C)/C=C/c1ccccc1	245245242	COGKFFWRYJNQPD-AOBBURCQSA-N	371.484	5.236	50	50	FKGA	
CCc1ccc2c(Cl)c(C(=O)N/N=C/c3ccc(C)s3)sc2c1	2090018	XNVYCXGNWAQBLC-DJKKODMXSA-N	362.907	5.251	50	50	FKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3Cl)cs2)o1	21312295	LXZIWNXEANUHCB-IZZDOVSWSA-N	361.253	6.083	50	50	FKGA	
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C/c1c2ccccc2cc2ccccc12	245226708	IXFRPVCPHKOLBX-UAQFTIDCSA-N	356.469	5.269	50	50	FKGA	
CCOC(=O)/C(C#N)=C1/CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C	257372766	YDVVOXNUMWFYCY-LLWLEPRQSA-N	369.549	5.802	50	50	FKGA	
C[Si](C)(C)C[Si](C)(C)O/C(=C/Cc1ccccc1)c1ccccc1	169816713	DGQSQNJICWMMEX-HEHNFIMWSA-N	354.642	6.369	50	50	FKGA	
CCCCOc1cccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)c1	6042739	LVZWIZXKWRXCBS-UHFFFAOYSA-N	367.876	6.077	50	50	FKGA	
C#CCOc1c(Cl)cc(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC	12364173	VVLCFYAQQNXBMF-DHDCSXOGSA-N	358.224	5.078	50	50	FKGA	
Cl[C@@H]1[C@H](Cl)[C@@]23CCCCCCCCC[C@@H](CC4(OCCO4)[C@H]12)C3	104301967	FXEGJXJHBADSNC-MDMSPXHWSA-N	361.353	5.495	50	50	FKGA	
N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1nc2ccccc2s1	4993785	FPRAHFHYIVFRFS-SDNWHVSQSA-N	362.841	6.274	50	50	FKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)cc1	6124299	ISZRZRXMCQGVAM-UHFFFAOYSA-N	374.665	5.606	50	50	FKGA	
BrCc1cccc(/C=C\c2cccc(CBr)c2)c1	100058038	LYKGEHMGSLQZGZ-FPLPWBNLSA-N	366.096	5.647	50	50	FKGA	
ClC1=C[C@H]2[C@H]3[C@@H]([C@@H]([C@H]1Cl)C21CC1)C1(CC1)[C@@H]1[C@@H]3C1(Cl)Cl	245312319	UCMPKRWKCHKHFK-HLYJGFMXSA-N	350.116	5.202	50	50	FKGA	
N#CSCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21	2262793	NVIUJUFFEDBAHI-UHFFFAOYSA-N	366.389	5.049	50	50	FKGA	
CC(=O)c1ccc(-c2ccc(/C=C(/C#N)c3nc4ccccc4[nH]3)o2)cc1	4541078	GNLKBCXVPBSVRT-ATVHPVEESA-N	353.381	5.090	50	50	FKGA	
CCCCSC1=C(C#N)[C@H](c2ccccc2Cl)C(C(C)=O)=C(C)N1	17821982	CGMZZAJKYJETHJ-SFHVURJKSA-N	360.910	5.158	50	50	FKGA	
CC1(C)C(C)(C)C1(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	100858642	HUUQOFHZSUYENP-UHFFFAOYSA-N	373.500	5.805	50	50	FKGA	
ClP1O[C@H]2CC[C@H]3CCCC[C@H]3[C@@H]2[C@H]2[C@H]3CCCC[C@H]3CC[C@H]2O1	605655260	CLSPTHCYEZECMY-XYOHDDASSA-N	370.901	6.669	50	50	FKGA	
CCOc1ccc(-c2csc(/C(C#N)=C\Nc3ccc(F)cc3)n2)cc1	13773963	CNEABHLZIYWXDC-QINSGFPZSA-N	365.433	5.324	50	50	FKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1c[nH]c2ccccc12	102316085	KPHRZMJTVMHAKI-NCELDCMTSA-N	369.553	6.319	50	50	FKGA	
CCCCc1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)cc1	6043184	XMODLJONGCHBBG-UHFFFAOYSA-N	372.295	6.585	50	50	FKGA	
CCC/C(=N\NC(=O)c1cc(C2CC2)nc2ccccc12)c1cccs1	5857197	PNSRPYKBSDNDOR-PTGBLXJZSA-N	363.486	5.108	50	50	FKGA	
Cc1ccc(S(=O)(=O)[C@@H](c2ccccc2)[C@@H](Cl)c2ccccc2)cc1	3086343	RQWQEOIQWADQJW-SFTDATJTSA-N	370.901	5.490	50	50	FKGA	
N#C/C(=C\c1ccccc1F)c1nc(-c2cc3ccccc3oc2=O)cs1	4948984	WQWQZHSXSYVDKO-OQLLNIDSSA-N	374.396	5.120	50	50	FKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(O)c(OCC)c1	102284107	DSZCALNCERQCCV-OQKWZONESA-N	362.514	5.162	50	50	FKGA	
N#C/C(=C\c1ccc(-n2cc(C=O)c3ccccc32)cc1)c1ccccc1F	1394883	BAZHMLSSEHJZMW-QGOAFFKASA-N	366.395	5.646	50	50	FKGA	
C/C(Cc1ccccc1)=N/NC(=O)c1sc2cc(F)ccc2c1Cl	4975609	DUVKMXQDNSXVMU-NHDPSOOVSA-N	360.841	5.042	50	50	FKGA	
c1ccc(CC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	100901941	KDHQQDIVMCGMBH-UHFFFAOYSA-N	367.452	5.223	50	50	FKGA	in-vitro
Fc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	115947250	RHJJYUOQZFONHZ-UHFFFAOYSA-N	371.415	5.320	50	50	FKGA	
c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	43443137	BNQRPLGZFADFGA-UHFFFAOYSA-N	353.425	5.181	50	50	FKGA	in-vitro
OC(c1ccccc1)(c1ccccc1)[C@@H](Br)c1ccccc1	3136785	PDXYJIPDYZWATE-IBGZPJMESA-N	353.259	5.059	50	50	FKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@]43C)[C@@H]1C[C@@H](Br)C2=O	257348861	JKZATLFLGWQFKU-KHCQEIDKSA-N	353.344	5.362	50	50	FKGA	
CC1=C(C#N)[C@H](c2cccc(Cl)c2Cl)C2=C(CC(C)(C)CC2=O)N1	635091	LYULZGBNQQXACR-INIZCTEOSA-N	361.272	5.121	50	50	FKGA	
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(O)cc1	102316208	OGAAOXDKCVAXAR-HIXSDJFHSA-N	374.569	6.324	50	50	FKGA	
CC1(C)C[C@@H]2C[C@@]2(C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)O[C@@]23C1	216335613	DTVQVXOROXVZJM-TTYLFXKOSA-N	350.619	5.771	50	50	FKGA	
Cn1nc(-c2ccccc2)c(CCl)c1SCc1ccc(Cl)cc1	2243939	VFLTUEGOAUISLE-UHFFFAOYSA-N	363.313	5.772	50	50	FKGA	
Cc1ccccc1/C=C1\CCCC2=C1OC(N)=C(C#N)[C@H]2c1ccccc1C	650518	LRFWUPDHXGDEFZ-YHSGTQGLSA-N	368.480	5.633	50	50	FKGA	
Oc1ccc2cccc(SSc3c(O)ccc4ccccc34)c2c1	96024495	RWLWHDZILGAERE-UHFFFAOYSA-N	350.464	6.204	50	50	FKGA	in-vitro
CCCCCCCCCCCCCCCC(=O)N/N=C/c1ccc(C)cc1	102290612	STWFYVDDCYAWJB-NJNXFGOHSA-N	372.597	6.926	50	50	FKGA	
ClC1=C[C@H]2[C@@H]3[C@@H]4[C@@H](C4(Cl)Cl)C4(CC4)[C@H]3[C@@H]([C@H]1Cl)C21CC1	252695044	UCMPKRWKCHKHFK-DENIMHOTSA-N	350.116	5.202	50	50	FKGA	
O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)c1ccccc1	1946268	WSBBPQJQEWCUBM-SRZZPIQSSA-N	359.212	5.017	50	50	FKGA	
CC(C)Oc1ccccc1-c1cc(C(=O)Cl)c2cc(Cl)ccc2n1	5911216	YVEHLCLYTGOLSL-UHFFFAOYSA-N	360.240	5.721	50	50	FKGA	
CC(C)[C@@H]1CC[C@]2(C)C[C@@H]3C(=C(C#N)[C@]45CC[C@@H](C)[C@@H]4CC[C@@]35C)C[C@@H]12	71786354	JFAJPWOLFMZDCP-HYPFXYMXSA-N	351.578	6.751	50	50	FKGA	
CCCOc1ccccc1-c1cc(C(=O)Cl)c2cc(C)cc(C)c2n1	6044267	PATGEZCSLTXQBV-UHFFFAOYSA-N	353.849	5.686	50	50	FKGA	
N#CC1=C(Br)N[C@@H](c2ccc(Cl)cc2)C=C1c1ccccc1	19912994	FEEJGFAYVQNLHR-QGZVFWFLSA-N	371.665	5.198	50	50	FKGA	
FS(F)(F)(F)(F)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1	103861086	CLPBYDSHLGNADL-UHFFFAOYSA-N	355.715	6.806	50	50	FKGA	
CC(C)(C)c1cc(CCC(=O)NN=C2CCCCC2)cc(C(C)(C)C)c1O	4989761	JFHUSUKGTUUDCU-UHFFFAOYSA-N	372.553	5.356	50	50	FKGA	
CC(C)c1cc(C(=O)NN=C(C2CCCCC2)C2CCCCC2)cs1	17074334	CTATZHBLPJALMU-UHFFFAOYSA-N	360.567	6.118	50	50	FKGA	
N#C/C(=C\c1ccc(-c2nc3ccccc3s2)o1)c1nc2ccccc2[nH]1	5042104	YZVCFCIQLNDVML-ACCUITESSA-N	368.421	5.497	50	50	FKGA	
CCOP(=O)(CCCCCCCCCCBr)OCC	96503535	PBVOAQOMHCJLCC-UHFFFAOYSA-N	357.269	5.768	50	50	FKGA	
N#C/C(=C\c1ccc(F)c(Oc2ccccc2)c1)c1nc2ccccc2s1	4866663	ODIYMHAZWPUPMF-FOWTUZBSSA-N	372.424	6.292	50	50	FKGA	
CC(=C\c1ccccc1)/C=C(\C#N)c1nc(-c2ccc3c(c2)OCO3)cs1	4868210	WCOWATYMGWBWIT-HJSNDYAYSA-N	372.449	5.549	50	50	FKGA	
CC1=C(C#N)[C@@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	628340	LBHROGPSOKHWBH-QGZVFWFLSA-N	361.272	5.121	50	50	FKGA	
N#CC(C#N)=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1	4076747	REXDHEWQYNQNMH-UHFFFAOYSA-N	372.431	5.637	50	50	FKGA	
COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C(/C#N)c2cccc(F)c2)o1	16424937	BSXFYTXHCCLFQJ-UVTDQMKNSA-N	364.332	5.067	50	50	FKGA	
CC[C@@H](C)c1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	6117251	RZVZGCRSHMOLQV-GFCCVEGCSA-N	358.268	6.448	50	50	FKGA	
CC(C)COc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	5908036	ZYJACRAKWGBVOA-UHFFFAOYSA-N	374.267	5.969	50	50	FKGA	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1nc(-c2ccccc2)cs1	4010029	KHNVHCLTJZRKKK-RIYZIHGNSA-N	357.265	6.181	50	50	FKGA	
Cc1ccc(-c2cc(C(=O)N/N=C/c3cccs3)c3ccccc3n2)cc1	5617906	UNDMKABQBDENTL-OEAKJJBVSA-N	371.465	5.036	50	50	FKGA	
BrCCCCCCCCCCCCCCCBr	139174062	MPCLDIKGVNAKFM-UHFFFAOYSA-N	370.213	6.848	50	50	FKGA	
N#C/C(=C\c1cc2cc(F)ccc2o1)C(=O)Nc1ccccc1C(F)(F)F	741848026	KRYNZDGJBBNAHD-FMIVXFBMSA-N	374.293	5.136	50	50	FKGA	
Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3N(Cc1ccccc1)C(=O)CCl	2254556	FGEREODCRDSWSC-HXUWFJFHSA-N	366.892	5.121	50	50	FKGA	
CCP(=O)(CC)C(C)(C)CP(=O)(c1ccccc1)c1ccccc1	1229023	NSVQTFNRKHDEPM-UHFFFAOYSA-N	362.390	5.182	50	50	FKGA	aggregator
Cl[C@@H]1[C@@H](Cl)[C@@]23CCCCCCCCC[C@@H](CC4(OCCO4)[C@@H]12)C3	257356117	FXEGJXJHBADSNC-DISONHOPSA-N	361.353	5.495	50	50	FKGA	
Cc1ccc(/C=C(/C#N)c2nc(-c3cc4ccccc4oc3=O)cs2)cc1	13603040	NHXUPBWAORSKDA-YVLHZVERSA-N	370.433	5.289	50	50	FKGA	
Cc1cc(C)c2nc(-c3ccc(OCC(C)C)cc3)cc(C(=O)Cl)c2c1	6255364	ALCJGXFCOQGLJS-UHFFFAOYSA-N	367.876	5.932	50	50	FKGA	
N#C/C(=C\c1ccccc1Sc1ccccc1)c1ccc(C(=O)O)cc1	2885191	ZIUWYIUIQFYYJF-XMHGGMMESA-N	357.434	5.600	50	50	FKGA	
C=CCOc1ccc(/C=C(/C#N)c2ccccc2F)cc1Br	2865991	SHDALHFCOXYGFZ-UVTDQMKNSA-N	358.210	5.217	50	50	FKGA	
N#CSc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)c(Cl)c1	1141100	YDIJDIFBNHMEPC-UHFFFAOYSA-N	357.649	5.472	50	50	FKGA	
COc1ccc2ccccc2c1/C=C(\C#N)c1ccc(Br)cc1	2891029	YBNVBPGIRSQZKR-FOWTUZBSSA-N	364.242	5.675	50	50	FKGA	
CC(C)=C1CC[C@H]2CCC3=CC(=O)C[C@@H]1[C@H]3[C@H]2O[Si](C)(C)C(C)(C)C	257358121	RUADKSFDOJMTGJ-DVMWJLJYSA-N	360.614	6.049	50	50	FKGA	
C[C@]12CCC[C@@H]1[C@H]1CC=C3C[C@H](OC(=O)CCl)CC[C@]3(C)[C@@H]1CC2	254488210	JILNZFBOTCLXDL-DOVHUEEUSA-N	350.930	5.490	50	50	FKGA	
CC[C@H](C)c1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	6121227	RZVZGCRSHMOLQV-LBPRGKRZSA-N	358.268	6.448	50	50	FKGA	
FC(F)(F)c1cc(C(F)(F)F)cc(C(F)(F)CBr)c1	97971346	WXMLHSCJBLKFAX-UHFFFAOYSA-N	357.038	5.211	50	50	FKGA	
Cc1ccsc1/C=C(\C#N)c1ccc(C(=O)c2ccc(Cl)cc2)s1	3048826	DVLQVLPJHMJBEI-GXDHUFHOSA-N	369.898	6.067	50	50	FKGA	
BrCc1ccc(/C=C\c2ccc(CBr)cc2)cc1	100058043	FVYKVRHHFFWKEX-UPHRSURJSA-N	366.096	5.647	50	50	FKGA	
COc1ccc(-c2csc(/C(C#N)=C/c3cccc(F)c3)n2)cc1OC	5008898	NFMRESGVUSXUKJ-OVCLIPMQSA-N	366.417	5.031	50	50	FKGA	
COc1ccc(-c2csc(/C(C#N)=C\Nc3ccc(C)c(C)c3)n2)cc1	15659414	NVGFNISMEGCYIQ-ATVHPVEESA-N	361.470	5.412	50	50	FKGA	
BrCc1ccc2ccc3ccc(Br)cc3c2c1	71787018	GWQPJWLAJDKQEI-UHFFFAOYSA-N	350.053	5.650	50	50	FKGA	
Cc1c(C)c(CCl)c(Br)c(Br)c1CCl	3051653	RANLWIDSXHCUCH-UHFFFAOYSA-N	360.904	5.306	50	50	FKGA	
CCCOc1ccccc1-c1cc(C(=O)Cl)c2cc(Cl)ccc2n1	6044372	NXUAZZTXDVBIAQ-UHFFFAOYSA-N	360.240	5.723	50	50	FKGA	
CC(C)Oc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)c(OC(C)C)c1	12382743	XIUSBIOCJNVPLK-WQRHYEAKSA-N	355.865	5.979	50	50	FKGA	
OC(c1ccccc1)(c1ccccc1)[C@H](Br)c1ccccc1	3136786	PDXYJIPDYZWATE-LJQANCHMSA-N	353.259	5.059	50	50	FKGA	
O=C(N/N=C(\C=C\c1ccccc1)c1ccccc1)[C@@H]1C[C@H]1c1ccccc1	22017261	BYYTZKZABZPZDA-LULDCQKPSA-N	366.464	5.024	50	50	FKGA	
CCCCCCCCCCOc1ccc([N+](=O)[O-])cc1CBr	101016039	UJWBBQILPKKJJX-UHFFFAOYSA-N	372.303	6.009	50	50	FKGA	
CCNc1cc(O)c(SSc2cc(C)c(NCC)cc2O)cc1C	1193820	MXZJVGASZOPOCI-UHFFFAOYSA-N	364.536	5.378	50	50	FKGA	
Cc1cccc(C)c1-n1c(CCl)nc2c(Cl)cc(Cl)cc2c1=O	1392094	QLDVXQHMJJULER-UHFFFAOYSA-N	367.663	5.048	50	50	FKGA	
ClCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1	4198743	ADCUCAMWCWNHJA-UHFFFAOYSA-N	358.872	5.462	50	50	FKGA	in-vitro
COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CCl	95627662	MWZUUGNGGXWZKE-UHFFFAOYSA-N	360.778	6.382	50	50	FKGA	in-vitro
C=CC[C@@H]1CC(=O)[C@@H](C)C[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C(C)C	169833174	GHKYCQMJQPJVEZ-MANSERQUSA-N	352.635	6.088	50	50	FKGA	
O=C(OC(=O)c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1	100011810	JKRVKAAJSJWYFT-UHFFFAOYSA-N	364.011	5.297	50	50	FKGA	
C=C1CCC(O[Si](C)(C)C(C)(C)C)=C2[C@H]1CCC1=CCC[C@@]3(C)[C@@H]1[C@@H]23	169830738	YAVKWNNPEOACRJ-JDLLUZBXSA-N	356.626	6.995	50	50	FKGA	
O=C(CCCC[C@@H]1CCSS1)N[C@@H]1CCCc2c1[nH]c1ccccc21	409415083	SQCBPMUXODHOFG-RDTXWAMCSA-N	374.575	5.376	50	50	FKGA	biogenic
O=C(Cl)c1cc(-c2ccc(Cl)cc2Cl)nc2c(Cl)cccc12	6335054	KLVZZSPAFBMLQR-UHFFFAOYSA-N	371.050	6.241	50	50	FKGA	
N#C/C(=C/c1ccc(Sc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1	2866132	LSVJXLWSXJKMLG-AQTBWJFISA-N	358.422	5.810	50	50	FKGA	
O=C(O[C@H](Cl)C(Cl)(Cl)Cl)Sc1ccc(Cl)cc1	3080908	YELPJIFKLFGYGD-ZETCQYMHSA-N	354.469	5.504	50	50	FKGA	
CC/C(=N\NC(=O)Cc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	17075809	WNMOFTLWNAIMDM-LTGZKZEYSA-N	369.679	5.120	50	50	FKGA	
Cc1ccc(/C=C(\C#N)c2ccc(/C(C#N)=C/c3ccc(C)cc3)cc2)cc1	2549196	ITHZDEQBUZVEKK-RYQLWAFASA-N	360.460	6.432	50	50	FKGA	
CCC(CC)=NNC(=O)c1cc(-c2ccccc2)nc2c(Cl)cccc12	17075170	SDXCWBGLDUKGFF-UHFFFAOYSA-N	365.864	5.461	50	50	FKGA	
CCCCCCCCCCCCCCCCCC(=O)NN=C1CCCC1	100971191	FUTHZYXOZGCQOW-UHFFFAOYSA-N	364.618	7.294	50	50	FKGA	
COc1ccc(-n2c(C)cc(/C=C(\C#N)c3nc4ccccc4[nH]3)c2C)cc1	4819040	GEZRRUXWUMUWSM-QGOAFFKASA-N	368.440	5.043	50	50	FKGA	
CCCOc1ccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)cc1	6043574	TWFNFTLVXVVATF-UHFFFAOYSA-N	353.849	5.686	50	50	FKGA	
COC1=C2C(=O)CC[C@@]23CCCC[C@@H](C1)[C@@H]3O[Si](C)(C)C(C)(C)C	169830974	XSIRUBAWSFQZES-DCPHZVHLSA-N	350.575	5.221	50	50	FKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)cc1C	6278389	IGDVPNKDDHJMRN-UHFFFAOYSA-N	374.665	5.660	50	50	FKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Sc4ccccc4)cc3)nc2c1	5028051	LMHHRLNIEMDLJM-JXAWBTAJSA-N	367.477	6.087	50	50	FKGA	
Cc1ccc(S(=O)(=O)[C@@H](c2ccccc2)[C@H](Cl)c2ccccc2)cc1	3086341	RQWQEOIQWADQJW-RTWAWAEBSA-N	370.901	5.490	50	50	FKGA	
O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1	3209714	CWLNYTKFAMGWAY-FBCYGCLPSA-N	362.043	5.064	50	50	FKGA	
Cc1cc2nc(/C(C#N)=C/c3ccc(-c4ccccc4C#N)o3)[nH]c2cc1C	4810879	AZDXDJYRLDZFDC-GZTJUZNOSA-N	364.408	5.376	50	50	FKGA	
C(=C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C1C=CCC=C1	101020837	GHFCUCYJUBXDHO-UHFFFAOYSA-N	365.436	5.536	50	50	FKGA	
CCCCCCCCCOc1ccc([N+](=O)[O-])cc1CBr	101016037	OXJSFTHMHAOINF-UHFFFAOYSA-N	358.276	5.619	50	50	FKGA	
CC1(C)C=C(CBr)c2ccccc2N1C(=O)c1ccc(F)cc1	72406657	HIXWQCJXFAZGGJ-UHFFFAOYSA-N	374.253	5.043	50	50	FKGA	
CC(C)Oc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	5911101	LFBCVTUBVCYGOP-UHFFFAOYSA-N	360.240	5.721	50	50	FKGA	
C[C@H]1CC2=C(OC(N)=C(C#N)[C@H]2c2ccccc2)/C(=C/c2ccccc2)C1	4534583	GUSTXCBPMWRCHE-QQCBRPJLSA-N	354.453	5.262	50	50	FKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccc(Cl)cc3Cl)n2)cc1	4010063	VEBDMPRZWXWWTA-OVCLIPMQSA-N	371.292	6.490	50	50	FKGA	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)o1	5062071	GDNPGOMYOAIGOB-GXDHUFHOSA-N	370.368	5.104	50	50	FKGA	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2Cl)o1)c1ccccc1F	1071261	XMOKSWSKICEMIU-ZRDIBKRKSA-N	358.199	6.457	50	50	FKGA	
C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC(=O)[C@H](Br)C[C@@]3(C)[C@@H]1CC2	25554048	WDTWEWZLXQZFPG-USFNPTTESA-N	353.344	5.362	50	50	FKGA	
CCCCCCCC[C@H](Cl)[C@@H](Cl)CCCCCCCC(=O)OC	100298128	KYPMPURXQCFWCJ-ROUUACIJSA-N	367.401	6.856	50	50	FKGA	biogenic
COc1cccc(-c2csc(/C(C#N)=C\Nc3cc(C)cc(C)c3)n2)c1	100368727	DXAQMZPRTWKAFO-ATVHPVEESA-N	361.470	5.412	50	50	FKGA	
N#C/C(=C\Nc1ccc(F)c(C(F)(F)F)c1)C(=O)c1ccccc1Cl	100944993	NECALGSXIPHACK-MDZDMXLPSA-N	368.717	5.200	50	50	FKGA	
CC(C)(C)[Si](C)(C)OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1	169952971	YJFSFDYMOMREQP-NRFANRHFSA-N	367.609	5.704	50	50	FKGA	
C[Si](C)(CC[C@@H]1C[C@H]2C=C[C@H]1C2)O[Si](C)(C)CC[C@@H]1C[C@H]2C=C[C@H]1C2	170160655	UWRFNCCYPBVADT-PCPGVINSSA-N	374.717	6.618	50	50	FKGA	
OB(O)c1cccc(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1	202570335	XCQOCQGDWNJJIW-UHFFFAOYSA-N	374.248	5.007	50	50	FKGA	
N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2ccc(Cl)cc2)cs1	3997831	XNUVXMLAWHWCJS-NTEUORMPSA-N	357.265	6.181	50	50	FKGA	
COc1ccc(Br)cc1/C=C(/C#N)c1cccc2ccccc12	640415	BXWOQANGWKQOFU-WJDWOHSUSA-N	364.242	5.675	50	50	FKGA	
COc1ccc2[nH]c(/C(C#N)=C\c3ccc(Sc4ccccc4)o3)nc2c1	4755745	MKLHFYCXUXKQRL-KAMYIIQDSA-N	373.437	5.380	50	50	FKGA	
CC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)NN=C2CCC(C(C)(C)C)CC2)cc1	5726813	ZUAPAFXAXYXOIT-VTVVEXCCSA-N	368.565	5.796	50	50	FKGA	
N#C/C(=C/c1ccccc1OCc1ccccc1Cl)c1ccc(C#N)cc1	16382974	FGUWNROJEZXSKR-BKUYFWCQSA-N	370.839	5.855	50	50	FKGA	
FS(F)(F)(F)(F)c1c(Br)cccc1Br	1857783662	LHUPYADXSKDWAC-UHFFFAOYSA-N	361.955	5.869	50	50	FKGA	
O=C(CCl)O[C@H](c1c2ccccc2cc2ccccc12)C(F)(F)F	5518258	HZWCNINRSSRVMU-QGZVFWFLSA-N	352.739	5.378	50	50	FKGA	
COc1ccc2[nH]c(/C(C#N)=C\c3ccc(-c4ccccc4)cc3)nc2c1	4755394	QESMWOWHWHTRQD-UYRXBGFRSA-N	351.409	5.303	50	50	FKGA	
C=CCOc1ccc(Br)cc1/C=C(/C#N)c1ccc(Cl)cc1	2852295	ZEJLZEJKSQGYLC-GDNBJRDFSA-N	374.665	5.731	50	50	FKGA	
CCCCc1ccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)cc1	6043172	ZFAJVFSBYNGWJB-UHFFFAOYSA-N	351.877	6.240	50	50	FKGA	
CCOc1ccc(-c2csc(/C(C#N)=C/c3ccccc3Cl)n2)cc1	4010369	VLZMMGIXBBNJMM-LFIBNONCSA-N	366.873	5.926	50	50	FKGA	
CC1=C(CO)[C@](C)(CCC2=CCC[C@@H]2O[Si](C)(C)C(C)(C)C)CCC1	169829883	VZVFPNFJIFHFAP-UNMCSNQZSA-N	364.646	6.376	50	50	FKGA	
ClC1=C[C@H]2[C@@H]3[C@H]4[C@H](C4(Cl)Cl)C4(CC4)[C@H]3[C@@H]([C@H]1Cl)C21CC1	252695046	UCMPKRWKCHKHFK-SDVCFRJVSA-N	350.116	5.202	50	50	FKGA	
CCOc1ccc(C2=C(C=O)[C@@H](c3ccc(C)cc3)c3ccccc3O2)cc1	1206366	ORHZJONNKBSDCN-DEOSSOPVSA-N	370.448	5.528	50	50	FKGA	
CCCCOc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	6042727	RKZSWSOTBXPYAV-UHFFFAOYSA-N	374.267	6.113	50	50	FKGA	
Cc1cccc(NP(=O)(Nc2cccc(C)c2)Nc2cccc(C)c2)c1	96022409	FQGHYBNXEPCIIR-UHFFFAOYSA-N	365.417	6.356	50	50	FKGA	
ClC1=C(Cl)[C@]2(Cl)[C@@H]3C=C[C@@H](Cl)[C@H]3[C@@]1(Cl)C2(Cl)Cl	103604915	FRCCEHPWNOQAEU-CGFYFEPUSA-N	373.321	5.242	50	50	FKGA	
CC1(C)C[C@H]2C[C@@]2(C)[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@]3(C)O[C@]23C1	169830123	DTVQVXOROXVZJM-ZWSGINEHSA-N	350.619	5.771	50	50	FKGA	
Cc1c(Br)c(CCl)c(C)c(CCl)c1Br	3132260	YMWPHMBEQJWBBB-UHFFFAOYSA-N	360.904	5.306	50	50	FKGA	
COc1cc(/C=C(/C#N)c2ccc(F)cc2)ccc1OCc1ccccc1	16399729	UIEFYHCETIFRLW-MOSHPQCFSA-N	359.400	5.477	50	50	FKGA	
Cc1ccccc1-n1c(C)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1C	5028305	GPJDORWXXONAJO-CPNJWEJPSA-N	352.441	5.343	50	50	FKGA	
Cc1cc(/C=C(/C#N)c2ccc(F)cc2)c(C)n1-c1ccc2c(c1)OCO2	5051209	CLNURFMDUJZCBN-ZDLGFXPLSA-N	360.388	5.026	50	50	FKGA	
CC(C)(C)C1CCC(=NNC(=O)COc2ccc(Cl)cc2Cl)CC1	4372801	CEKDZXYOOFFEKY-UHFFFAOYSA-N	371.308	5.081	50	50	FKGA	
CC(C)Sc1cccc(Cl)c1/C=C(\C#N)c1nnc2n1CCCCC2	188040388	OJGTVZUYTJEYQR-SDNWHVSQSA-N	372.925	5.223	50	50	FKGA	
N#C/C(=C\c1c(Cl)ccc(Cl)c1Cl)c1ccc([N+](=O)[O-])cc1	937646	HKUHGHJVZTVGKM-JXMROGBWSA-N	353.592	5.619	50	50	FKGA	
Cc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c1C	1190856	LSMSSBWRBPRTCT-CPNJWEJPSA-N	373.431	5.087	50	50	FKGA	
O=C(OC(=O)c1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl	100474362	CGDWAVBBLJTVDO-UHFFFAOYSA-N	364.011	5.297	50	50	FKGA	
COc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1OCc1ccccc1	12393075	RIBLIDHBVMAKHK-NDENLUEZSA-N	359.400	5.477	50	50	FKGA	
CCCCOc1ccc(Cl)cc1/C=C(\C#N)c1ccc([N+](=O)[O-])cc1	2875853	OKGGJJDTWAYPGQ-LFIBNONCSA-N	356.809	5.491	50	50	FKGA	
N#C/C(=C\c1cccc(OCc2ccccc2)c1)c1nc2ccccc2s1	4040032	GMTVFMYSQMOFIL-CPNJWEJPSA-N	368.461	5.939	50	50	FKGA	
C/C(=N\NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccc1	4897855	PEBFEFBYZQWPLD-YZSQISJMSA-N	365.436	5.056	50	50	FKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cc(Br)ccc3n2)s1	6279101	XQHIOCXZCKEDFG-UHFFFAOYSA-N	366.667	5.413	50	50	FKGA	
CC1(C)CC=C[C@]2(C)[C@@H]3CCCO[C@H]3C(O[Si](C)(C)C(C)(C)C)=C[C@H]12	169832553	JWALVVOVXADNTC-WGQQHEPDSA-N	362.630	6.310	50	50	FKGA	
CC1=C(C#N)[C@H](c2ccc(Cl)cc2Cl)C2=C(CC(C)(C)CC2=O)N1	628350	LBHROGPSOKHWBH-KRWDZBQOSA-N	361.272	5.121	50	50	FKGA	
N#C/C(=C\c1cccs1)c1nc(-c2ccc(-c3ccccc3)cc2)cs1	3995810	NGSJCHSMFZXPPX-CPNJWEJPSA-N	370.502	6.603	50	50	FKGA	
N#C/C(=C\c1cc(Cl)c(O)c(Cl)c1)c1nc(-c2ccccc2)cs1	4838156	SIJKFOBEUXCNEK-AWNIVKPZSA-N	373.264	5.887	50	50	FKGA	
Cc1ccsc1/C=N/NC(=O)c1cc(-c2ccccc2)nc2ccccc12	2702168	OODFABRFBIXDPB-OEAKJJBVSA-N	371.465	5.036	50	50	FKGA	
CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)OC1=O	95713076	ZJFCVUTYZHUNSW-FQEVSTJZSA-N	352.559	6.728	50	50	FKGA	
C[C@]12CC[C@@H](OC(=O)CCl)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12	5276528	PUOMYSMUJCHSOD-QPZSCLIPSA-N	352.946	5.570	50	50	FKGA	
Cc1cc(C)cc(N/C=C(/C#N)c2nc(-c3ccc(C)c(C)c3)cs2)c1	100589402	DMEMREIHGKWDFZ-UNOMPAQXSA-N	359.498	6.020	50	50	FKGA	
N#C/C(=C\c1ccc(-n2cc(C=O)c3ccccc32)cc1)c1cccs1	1394887	XGVCGFXRWJKNIX-SFQUDFHCSA-N	354.434	5.569	50	50	FKGA	
C[C@H](O[Si](C)(C)C(C)(C)C)c1ncc(CNCc2ccccc2)s1	225660479	KUOWSLDHZMTFBZ-HNNXBMFYSA-N	362.615	5.516	50	50	FKGA	
CCCCOc1cccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)c1	6042753	VFDZNTHZEPGKAQ-UHFFFAOYSA-N	353.849	5.768	50	50	FKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(-c4cc(Cl)ccc4C)o3)nc2c1	5028026	MJDANKDZRSOPGJ-GDNBJRDFSA-N	373.843	6.157	50	50	FKGA	
CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1C[C@H](C)C(=O)C[C@@H]1CC=O	169833272	ZLKZKSWPVOVCSQ-FJIDUMEYSA-N	354.607	5.101	50	50	FKGA	
O=CC1=C(c2ccccc2)S[C@@H](c2ccccc2)C(Cc2ccccc2)=C1	4600485	SFSKQPYRTXDREW-DEOSSOPVSA-N	368.501	6.254	50	50	FKGA	
CCCCCCCCCCCCCCC/C=C/C[C@@H]1CC(=O)OC1=O	100051190	KLAIOABSDQUNSA-KBZZJAQTSA-N	350.543	6.504	50	50	FKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3cc(C)n(Cc4ccccc4)c3C)nc2c1	4739800	TWGZYLVPCTVBTA-BKUYFWCQSA-N	366.468	5.402	50	50	FKGA	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(Sc4ccccc4)o3)nc2c1	5028036	LBZJYLDDBUIESQ-QINSGFPZSA-N	357.438	5.680	50	50	FKGA	
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3cccc(Cl)c3)nc12	6254504	OMKXJZYGCVADPO-UHFFFAOYSA-N	350.632	5.896	50	50	FKGA	
O=C(Cl)c1cc(Br)ccc1OCc1ccccc1Cl	40451468	ICNASFAYIBAPET-UHFFFAOYSA-N	360.034	5.061	50	50	FKGA	
Cc1ccc(S(=O)(=O)[C@H](c2ccccc2)[C@@H](Cl)c2ccccc2)cc1	3086344	RQWQEOIQWADQJW-LEWJYISDSA-N	370.901	5.490	50	50	FKGA	
N#C/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1cccc(F)c1	4739836	AHFXURXPYXOTOQ-LCYFTJDESA-N	368.751	5.711	50	50	FKGA	
N#C/C(=C/c1ccccc1C(F)(F)F)c1nc(-c2ccc(F)cc2)cs1	4802305	MQILKQLIPRELIO-ZROIWOOFSA-N	374.362	6.032	50	50	FKGA	
c1ccc([Si]2(O[Si]3(c4ccccc4)CCCCC3)CCCCC2)cc1	169818091	NTTNTGGNQYDXHZ-UHFFFAOYSA-N	366.653	5.076	50	50	FKGA	
Clc1ccc(SSc2ccc(Cl)c(Cl)c2)cc1Cl	2570475	HQZNUGISESNNMQ-UHFFFAOYSA-N	356.126	7.100	50	50	FKGA	
N#CC(C#N)=C1C=C(c2ccccc2)N(Cc2ccccc2)[C@H]2CCCC[C@@H]12	170614298	KABBQJMJEIXGSI-UPVQGACJSA-N	365.480	5.446	50	50	FKGA	
COc1ccc(N/C=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)cc1	1190824	YYNBSQPIDZJJNB-SFQUDFHCSA-N	361.470	5.412	50	50	FKGA	
CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](O)CCCC(=O)OOC	64858190	KHBBAWJSNJGKAJ-KPMWKZHNSA-N	350.499	5.208	50	50	FKGA	in-vitro
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccccc1C(F)(F)F	753438	JYXSXASIAAIYDH-GOSISDBHSA-N	366.342	5.077	50	50	FKGA	
CCCCc1ccc(-c2csc(/C(C#N)=C\c3ccc(CC)cc3)n2)cc1	13372275	PPGUAXJLNFHSEC-JCMHNJIXSA-N	372.537	6.779	50	50	FKGA	
C[C@H](NC(=O)CCCC[C@H]1CCSS1)C12CC3CC(CC(C3)C1)C2	888103881	HXPADCSXGDLVMC-HYLHYLHVSA-N	367.624	5.422	50	50	FKGA	
CCOc1cc(C(=O)Cl)ccc1OCc1cccc(C(F)(F)F)c1	40451566	KRBRPWFTMAHSBF-UHFFFAOYSA-N	358.743	5.062	50	50	FKGA