smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cc(C)cc(N(CCC#N)C(=O)[C@H](C)Cl)c1	35186631	ZXBLTWBHXLZJPA-LBPRGKRZSA-N	264.756	3.177	50	40	CGGB	in-vitro
CCc1cc(C(=O)N/N=C2/C[C@@H]3CC[C@@H]2C3)cs1	102327619	UPWMGETVMXCFRT-ULENZDLMSA-N	262.378	3.216	50	40	CGGB	
COC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1	4739439	NTUXFWHGPDRZKW-OVCLIPMQSA-N	278.695	3.290	50	40	CGGB	
O=C(N/N=C\c1ccc(O)cc1)Nc1cccc(Cl)c1	32511860	SXWNBFARSRTTFB-SXGWCWSVSA-N	289.722	3.201	50	40	CGGB	
CCCC[C@H](N)CSSC[C@H](N)CCCC	17220944	RZBYAJLLZSNUFB-TXEJJXNPSA-N	264.504	3.403	50	40	CGGB	
CCOC(=O)N/N=C(\C)c1ccc(C(C)(C)C)cc1	5163800	XZNHWMCOIDQOTE-LFIBNONCSA-N	262.353	3.454	50	40	CGGB	
CC1=C/C(=N\NC(=O)c2cc3c(s2)CCCC3)CC1	12531603	LFHLUUNCFHIHOH-VBKFSLOCSA-N	274.389	3.453	50	40	CGGB	
O=C(N/N=C/c1c[nH]c2ccccc12)C1[C@H]2CCCC[C@H]12	102111728	OULDITXIYNXNCL-YVTGBJBKSA-N	281.359	3.054	50	40	CGGB	
C/C(=N\NC(=O)OC(C)(C)C)c1ccc(C)s1	7985842	ZPNFYEKNOAJRNO-UKTHLTGXSA-N	254.355	3.305	50	40	CGGB	
COc1ccc(C(=O)CCCCBr)cc1	196358797	HSWVDWFSQYPAGX-UHFFFAOYSA-N	271.154	3.443	50	40	CGGB	
O=C(N/N=C1/C[C@@H]2C=CC[C@H]12)c1ccc(Cl)cc1	6332120	RWSGAHNTQKGQJM-ANWMDLNMSA-N	260.724	3.022	50	40	CGGB	
CCCCOc1cc(C=C(C#N)C#N)ccc1OC	13137695	LZPAVXKGLPUHRW-UHFFFAOYSA-N	256.305	3.305	50	40	CGGB	
CN(NC(=O)c1ccc2ccccc2n1)c1ccccc1	8357822	DQPKPOLPAMOIJO-UHFFFAOYSA-N	277.327	3.016	50	40	CGGB	
CC(=O)N/N=C/c1cc2cc(Cl)ccc2nc1Cl	408728841	VGBQZJWIIAMPOD-GIDUJCDVSA-N	282.130	3.012	50	40	CGGB	
CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1CBr	952958957	CKSFUKMGKUPNOG-VIFPVBQESA-N	290.201	3.171	50	40	CGGB	
Cc1ccc(C(=O)N/N=C2/CCc3ccccc32)c(C)c1	33590942	ULUXQPHPQOPMLI-ZPHPHTNESA-N	278.355	3.384	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc(C)o1	5618350	MMUMMTAVTINWJS-XOTFQPJVSA-N	282.343	3.232	50	40	CGGB	
O=C(N/N=C\C=C\c1ccco1)c1ccccc1Cl	12375330	RZZLYAXKMSQWOX-CGUBHSGNSA-N	274.707	3.362	50	40	CGGB	
CC/C(=N/NC(N)=O)C(c1ccccc1)c1ccccc1	17143167	XMGVHPPYYJTUDC-CYVLTUHYSA-N	281.359	3.253	50	40	CGGB	
Cc1ccc2c3c1C(=C(C#N)C#N)C(=O)N3C(C)(C)C[C@@H]2C	544379	YLKJOKHDLLLLOY-NSHDSACASA-N	291.354	3.428	50	40	CGGB	
O=C(CCl)Nc1ccc(Br)c(Cl)c1	2566665	KHPKUHYLKVQBNW-UHFFFAOYSA-N	282.952	3.280	50	40	CGGB	
Cc1cc(C)n(C(=O)/C(C#N)=C/c2cccc(Cl)c2)n1	409381610	HVBXZZSBOCLBFQ-NTUHNPAUSA-N	285.734	3.401	50	40	CGGB	
N#CC(NC(=O)[C@H]1C[C@H]1c1ccccc1)=C(Cl)Cl	96346638	HOICVKVTGYWNTL-UWVGGRQHSA-N	281.142	3.077	50	40	CGGB	
CC1=C(C#N)C([C@@H]2C[C@@H]3C=C[C@H]2C3)C(C#N)=C(C)N1	19594403	XNOFOQQNAZGHKZ-FRRDWIJNSA-N	251.333	3.013	50	40	CGGB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccccn1)C2	100923122	LRSWUXKDZHBMOT-QOYKXCHLSA-N	271.364	3.014	50	40	CGGB	
O=C(O)C12C[C@@H]3C[C@H](CC(CCBr)(C3)C1)C2	100012857	ZRVHQPVFIIJIAI-ITSCGTHASA-N	287.197	3.443	50	40	CGGB	
C[C@H]1CCC=C2C(=O)C[C@H]3OOC(C)(C)[C@@H]3[C@]21C	85666247	KXGHHSIMRWPVQM-FWHFQCOYSA-N	250.338	3.047	50	40	CGGB	
C[C@@H](Cl)C(=O)c1ccc(Br)cc1F	238426111	KYQHJXWXFDAAIK-RXMQYKEDSA-N	265.509	3.398	50	40	CGGB	
CCCCOc1cccc(/C=C(\C#N)C(=O)OCC)c1	2768108	RSOBEOFGUXMAQQ-GXDHUFHOSA-N	273.332	3.336	50	40	CGGB	
CCCCNc1nc(CCl)c(C(=O)OCC)s1	12394455	LYHGAFIRRZRYQM-UHFFFAOYSA-N	276.789	3.271	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccccc1)c1ccc(Cl)cc1	4579296	JXMCKFNFVYBUFH-LDADJPATSA-N	286.762	3.423	50	40	CGGB	
C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C\c1ccc(F)cc1	96021375	BFIROOYMHLPYQG-UMFRXALVSA-N	286.350	3.428	50	40	CGGB	
CCCCOc1ccc(NC(=O)CBr)cc1	35605021	DWTUYZPAEVMSBT-UHFFFAOYSA-N	286.169	3.199	50	40	CGGB	
CC(=O)N[C@@H](SCc1ccccc1)C(Cl)Cl	98047978	SIYDWMSXTNNURE-NSHDSACASA-N	278.204	3.186	50	40	CGGB	
CC(=O)N/N=C/c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	5726119	FAPZXAKUWIFIRU-VCHYOVAHSA-N	290.407	3.457	50	40	CGGB	
N#C/C(=C/c1ccc(C(=O)O)cc1)c1nc2ccccc2[nH]1	16525057	CJFLKEBFPOGCOG-LCYFTJDESA-N	289.294	3.325	50	40	CGGB	
NC(=O)N/N=C/c1ccc(Sc2ccc(Cl)cc2)o1	4510537	DMEXTAUJAUHCNO-VIZOYTHASA-N	295.751	3.086	50	40	CGGB	
O=C(N/N=C/c1ccccc1)c1ccc(N2CCCC2)cc1	7383859	GAMMKXYBBSHJKU-XMHGGMMESA-N	293.370	3.051	50	40	CGGB	
C/C(=N\NC(=O)CSCc1ccccc1)C(C)(C)C	5282457	IUVRQPWRBHTPMB-FOWTUZBSSA-N	278.421	3.458	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)o1	239287	PZLFPZBMAYUYID-VCHYOVAHSA-N	294.310	3.211	50	40	CGGB	
C[C@H](Cl)C(=O)/C(C#N)=C1/Nc2ccccc2S1	3887815	CFNIYGZAEPSDHL-GIRFKFFRSA-N	264.737	3.136	50	40	CGGB	
CCc1ccc(OCC(=O)N/N=C2/CCC[C@@H](C)C2)cc1	33782037	HIWQRFFXBFMZPB-ZLMULJHYSA-N	288.391	3.310	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2ccc(O)cc2)cc1OC	3963252	QAQHAGQKCVWGNC-NTEUORMPSA-N	281.311	3.474	50	40	CGGB	
CC(C)OC(=O)/C(C#N)=C/c1c[nH]c2ccccc12	503726	DICMEXPCBQXUHL-YRNVUSSQSA-N	254.289	3.026	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2cccc(Cl)c2)o1	2744674	KMZFSVFQUYOCMT-OVCLIPMQSA-N	262.696	3.005	50	40	CGGB	
CCc1ccc(OCC(=O)N/N=C2/CCC[C@H](C)C2)cc1	33782036	HIWQRFFXBFMZPB-VLFBTDHHSA-N	288.391	3.310	50	40	CGGB	
O=C(N/N=C\c1ccc(Cl)cc1)c1ccccc1	31637945	YJGPDMQKIPQVLX-YBEGLDIGSA-N	258.708	3.104	50	40	CGGB	
CCCCC[C@H]1CC[C@H](c2ccc(B(O)O)c(F)c2)CC1	255003818	BETRAPJTYYQPQA-HDJSIYSDSA-N	292.203	3.360	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1)c1ccc(C)cc1C	5538342	SHVRNHWUJXSJMJ-NBVRZTHBSA-N	266.344	3.457	50	40	CGGB	
CC(C)CCOC(=O)[C@@](C)(O)[C@H](Cl)c1ccccc1	1734170	IUSYUECDBOEUSX-HIFRSBDPSA-N	284.783	3.307	50	40	CGGB	
CC[C@H]1[C@@H]2c3ccccc3[C@@H]([C@@H]1CC)[C@H]1C(=O)OC(=O)[C@H]21	104258026	RJMSBHKPHAFXQK-JMAPUKFYSA-N	284.355	3.249	50	40	CGGB	
COc1ccc(OC)c(/C=C(/C#N)C(=O)C(C)(C)C)c1	17007163	GCFWSYWFMQJOFO-WQLSENKSSA-N	273.332	3.226	50	40	CGGB	
O=C(CCl)Nc1cccn2cc(-c3ccccc3)nc12	13945904	AXKZOEZASOKYLC-UHFFFAOYSA-N	285.734	3.179	50	40	CGGB	
CCN(CC)c1ccc(CCBr)cc1	96125947	YWCLTAPABWMBSM-UHFFFAOYSA-N	256.187	3.470	50	40	CGGB	
FC(F)(F)O[C@H]1CC[C@@H](CBr)CC1	952958958	DTMMGULZMGGZDS-KNVOCYPGSA-N	261.081	3.477	50	40	CGGB	
Cc1cc(C)c(/C=N/NC(=O)Cc2ccccc2)c(C)c1	524529	YANFDTNUQUBJMB-XDHOZWIPSA-N	280.371	3.305	50	40	CGGB	
CC1CCC(=NNC(=O)c2ccc(Br)o2)CC1	368525	OBAYGSFCFATGNV-UHFFFAOYSA-N	299.168	3.338	50	40	CGGB	
C[C@@H](Cl)C(=O)N(c1nccs1)C1CCCCC1	12505082	OAGZFJCLUHZNAZ-SECBINFHSA-N	272.801	3.436	50	40	CGGB	
C[C@@H](/C=N/NC(=O)c1ccccc1)c1ccccc1	4814068	OOUOGSMURXRNIK-VLURKWGBSA-N	252.317	3.206	50	40	CGGB	
Cc1ccc(S[C@@H](C)C(=O)N/N=C/c2ccncc2)cc1	409121797	XYQNZFCCCFZITE-FHXOWUIVSA-N	299.399	3.021	50	40	CGGB	
COc1cccc(/C=C(/C#N)C(=O)c2ccccc2)c1OC	72535319	KNLKXSVJXAOHCC-PTNGSMBKSA-N	293.322	3.494	50	40	CGGB	
CCO[Si](CC[Si](C)(C)C)(OCC)OCC	197322489	OISMAZJJMNGUGL-UHFFFAOYSA-N	264.514	3.373	50	40	CGGB	
O=C(Cl)COc1c(F)c(F)c(Cl)c(F)c1F	5516681	BGLVABPCSXFSDQ-UHFFFAOYSA-N	277.000	3.041	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)c2ccoc2C)s1	6124947	LZNFPFSXSPJGDU-OQLLNIDSSA-N	276.361	3.366	50	40	CGGB	
O=C(OCc1ccccc1)N1CCC[C@H]1CBr	39398536	SWEDETNNQUBIJG-LBPRGKRZSA-N	298.180	3.183	50	40	CGGB	
Cc1ccc(NC(=O)[C@H](C)Cl)cc1N1CCCC1	34776684	ASJHZLBYRVRSSO-NSHDSACASA-N	266.772	3.161	50	40	CGGB	
NNC(=O)/C=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1	226257888	PDFOTTKNEDCRDP-DUXPYHPUSA-N	297.141	3.257	50	40	CGGB	
N#C/C(=C\Nc1ccccc1)C(=O)Nc1ccccc1	57413855	AMJGPGRARHBOMW-OUKQBFOZSA-N	263.300	3.145	50	40	CGGB	
Cc1cc(C=C(C#N)C#N)c(C)cc1C=C(C#N)C#N	3174632	XNSATKGINGTBPX-UHFFFAOYSA-N	258.284	3.165	50	40	CGGB	
N#C/C(=C/c1ccccc1O)C(=O)Nc1ccc(F)cc1	33297404	DFHOILUAQWTVEL-XFXZXTDPSA-N	282.274	3.077	50	40	CGGB	
O=C(N/N=C1\C[C@H]2CC[C@@H]1C2)c1cccc(Cl)c1	5671099	OJENRIOVNQIVOW-ZWCUAMBASA-N	262.740	3.246	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)[C@H]2[C@@H]3CCCC[C@@]32C)cc1	5698459	MZHFINMCAOYROK-OOKVUZHISA-N	270.376	3.271	50	40	CGGB	
CC(/C=C/C=C/c1ccccc1)=N/NC(=O)c1cc(C)n[nH]1	20083810	BZJKEWXLKVNCLS-LCWCPHEESA-N	294.358	3.093	50	40	CGGB	
CCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]	2676311	UCTLCTOYUIFYLI-RVDMUPIBSA-N	277.324	3.015	50	40	CGGB	
Cc1nc2ccc(NC(=O)CCBr)cc2s1	7996834	IMVYLCZBGFCKKN-UHFFFAOYSA-N	299.193	3.328	50	40	CGGB	
C/C(=N\NC(=O)c1cccc2ccccc12)c1ccccn1	5381999	RUSKBXHCDOTPQX-DEDYPNTBSA-N	289.338	3.389	50	40	CGGB	
CC[C@@H](C)Oc1ccccc1/C=N/NC(=O)c1ccncc1	408603607	RYHUWVBTMTVNEW-KZKLBEMASA-N	297.358	3.023	50	40	CGGB	
BrC[C@@H]1CCCN1Cc1ccccc1	79436689	KRHSDSJDJCNRNN-LBPRGKRZSA-N	254.171	3.046	50	40	CGGB	
CCCCC(=O)N/N=C/c1ccc(N(C)C)cc1Cl	1702894	CNIZGBDJFYYDSA-MHWRWJLKSA-N	281.787	3.046	50	40	CGGB	
COC(=O)[C@H]1CC[C@H]2CCCC[C@@H]2[C@@H]1Br	4775544	VHRHVTRJERUPBV-RCWTZXSCSA-N	275.186	3.139	50	40	CGGB	
ClCc1ccc(-c2nn3cnnc3s2)cc1Cl	41127472	VMAIXZJIBNMGQM-UHFFFAOYSA-N	285.159	3.245	50	40	CGGB	
O=C(N/N=C1\C[C@@H]2CC[C@H]1C2)c1cccc(Cl)c1	5671097	OJENRIOVNQIVOW-VNYNTLFPSA-N	262.740	3.246	50	40	CGGB	
CC(=O)N/N=C/c1cc2c(cc1C)N(C)C(C)(C)C=C2C	208457006	JUUCXNCPCKICJL-VCHYOVAHSA-N	285.391	3.097	50	40	CGGB	
CC(C)/C(=N/NC(=O)Cc1ccccc1)c1ccccc1	59656	AJVMMHKDRRSLBS-ZZEZOPTASA-N	280.371	3.406	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)o1	59571	BKUJWAHCCKUJRA-OVCLIPMQSA-N	262.696	3.005	50	40	CGGB	
CCCCOC(=O)/C(C#N)=C/c1ccc(O)c(OCC)c1	7208223	QCSVQQYKLQBPSG-UKTHLTGXSA-N	289.331	3.041	50	40	CGGB	
C=CCOc1ccc(/C=N/NC(=O)c2ccccc2C)cc1	9201828	XINPQYHKJFTWOT-CPNJWEJPSA-N	294.354	3.324	50	40	CGGB	
O=C(F)/C(F)=C(/F)C(F)(C(F)(F)F)C(F)(F)F	100042125	ZDDYAQBRMKIGMY-UPHRSURJSA-N	278.045	3.466	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@@H](c2ccccc2F)NC(=O)N1	409373629	WXVYOXNVCVIHHB-GFCCVEGCSA-N	273.311	3.003	50	40	CGGB	
O=C=Nc1cc(Br)cc(Br)c1	60044093	LWZINQDLMRXGHY-UHFFFAOYSA-N	276.915	3.179	50	40	CGGB	
CCNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2F)o1	46086210	NNLWVGZDMTWQLP-PKNBQFBNSA-N	284.290	3.129	50	40	CGGB	
Fc1cc(Br)cc2nc(CCl)oc12	604221695	WKQUUHFCCQFUQJ-UHFFFAOYSA-N	264.481	3.468	50	40	CGGB	
COc1ccc(/C(C#N)=C\c2cccc(N)c2)cc1	4522307	RYWLHRBANKUJLH-ZROIWOOFSA-N	250.301	3.342	50	40	CGGB	
Cc1cccc(CNC(=O)C(C)(C)CCl)c1C	2555994	UMEIBCOMKYRJTI-UHFFFAOYSA-N	253.773	3.185	50	40	CGGB	
CCOc1ccccc1NC(=O)/C(C#N)=C\c1ccco1	6489699	QIPUURMWVPUYDO-BENRWUELSA-N	282.299	3.224	50	40	CGGB	
COc1ccc(N(CC2CCC2)C(=O)CCl)cc1	199756955	LVRNHLFDSRZBKA-UHFFFAOYSA-N	267.756	3.067	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C(/S)Nc1ccccc1	100073242	ADVKNUJDRFEURJ-ACCUITESSA-N	260.362	3.379	50	40	CGGB	
CCOC(=O)c1ccc(C(=O)[C@H](Cl)CC)cc1	575362045	XEWSRNXESWUUNX-LLVKDONJSA-N	254.713	3.063	50	40	CGGB	
O=C(NCCCBr)Nc1ccc(Cl)cc1	3162441	JSGORJGUCOFHMZ-UHFFFAOYSA-N	291.576	3.247	50	40	CGGB	
CCCSC1=C(C#N)[C@H](c2ccccc2C)CC(=O)N1	9374738	AQHCSLANXVLCRN-ZDUSSCGKSA-N	286.400	3.477	50	40	CGGB	
C/C(=N\NC(N)=O)c1ccc(Oc2ccccc2)c(F)c1	96291540	RSLWGOCKFXVTOP-VCHYOVAHSA-N	287.294	3.010	50	40	CGGB	
CN(Cc1cc(Cl)cc(Cl)c1)C(=O)CCl	37654263	IHXUALQEZXKETO-UHFFFAOYSA-N	266.555	3.191	50	40	CGGB	
O=C(NCc1ccc(F)cc1)c1ccc(CCl)cc1	36929983	IWRWVLGYZZVJJR-UHFFFAOYSA-N	277.726	3.495	50	40	CGGB	
CCOc1cc(NC(=O)CBr)cc2occc12	72207468	VTCYHRTZXNZBNB-UHFFFAOYSA-N	298.136	3.165	50	40	CGGB	
CCNc1nc(N)c(C(=C(C#N)C#N)c2ccccc2)s1	312142	UPSVKSUEPUIPCI-UHFFFAOYSA-N	295.371	3.006	50	40	CGGB	
COC(=O)c1ccccc1-c1ccc(C=C(C#N)C#N)o1	779045	NHVFYICVKFDYPG-UHFFFAOYSA-N	278.267	3.164	50	40	CGGB	
Cc1cc(Cl)ccc1C[C@@H](Br)C(=O)O	76447074	SDOYMENICGJIRJ-SECBINFHSA-N	277.545	3.039	50	40	CGGB	
C[C@H](Cc1ccccc1)NC(=O)c1ccc(CCl)o1	41692083	LWXBVZPCSWDEPK-LLVKDONJSA-N	277.751	3.379	50	40	CGGB	
COc1cccc(N(CC2CCCC2)C(=O)CCl)c1	199757782	XRQZSHNUVQVVAY-UHFFFAOYSA-N	281.783	3.457	50	40	CGGB	
CCOC(=O)C[C@H](Br)c1ccccc1	1691051	UJSACSSBHKEXIH-JTQLQIEISA-N	257.127	3.076	50	40	CGGB	
CSC(Nc1ccc(Br)cc1)=C(C#N)C#N	1986907	RSMFNMMYHGJXHX-UHFFFAOYSA-N	294.177	3.483	50	40	CGGB	
O=C(c1ccccc1)[C@H]1O[C@]1(CCl)c1ccccc1	510009	DFVPJGHZWCBBRN-HZPDHXFCSA-N	272.731	3.402	50	40	CGGB	
COc1ccccc1CNCCCCCCNCCCl	2184746	XZKWCRKMRIXMNF-UHFFFAOYSA-N	298.858	3.174	50	40	CGGB	
OCCCCCCSSCCCCCCO	34523972	HPKCPHUCATZKGA-UHFFFAOYSA-N	266.472	3.473	50	40	CGGB	
C=CCOc1ccc(/C=N\NC(=O)c2ccc(C)cc2)cc1	83317394	NOWIRFHLXJHPPH-UYRXBGFRSA-N	294.354	3.324	50	40	CGGB	
O=C(Cl)c1c[nH]c2cc(Br)ccc12	199564093	WQZJKNSEJNGOFK-UHFFFAOYSA-N	258.502	3.309	50	40	CGGB	
FC(F)(Br)c1ccc(CCl)cn1	138268317	UIUNHIZCOQLICI-UHFFFAOYSA-N	256.477	3.265	50	40	CGGB	
CCCSC1=C(C#N)[C@@H](c2ccc(C)cc2)CC(=O)N1	2294520	PZFJGYRSBXDQEI-CYBMUJFWSA-N	286.400	3.477	50	40	CGGB	
O=C(O)[C@@H](Cl)[C@@H](Cl)c1ccccc1Cl	1685373	ROGNXLKOZPRNHI-YUMQZZPRSA-N	253.512	3.312	50	40	CGGB	
N#CC1=C(N)S[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccco1	20624479	YDCSSCJPAFTYFD-DZGCQCFKSA-N	296.351	3.055	50	40	CGGB	
Cc1nn(Cc2ccccc2F)c(C)c1N=C=S	2536575	JVUXOHRTGVZGMM-UHFFFAOYSA-N	261.325	3.422	50	40	CGGB	
CC(=O)N/N=C/c1ccc(OCc2cccc(C)c2)cc1	409019092	YALXRHDCFYEYFO-WOJGMQOQSA-N	282.343	3.044	50	40	CGGB	
COc1cc(C(=O)Cl)ccc1OC(=O)c1ccccc1	218717875	IBWQIXZCNYAHAM-UHFFFAOYSA-N	290.702	3.293	50	40	CGGB	
CCN(C(=O)CCl)c1cccc2ccc(O)cc12	199758511	IVHNHZIKVWCXIK-UHFFFAOYSA-N	263.724	3.137	50	40	CGGB	
CCOC(=O)c1cccc(C(=O)C(C)(C)CCl)c1	575362175	LNFTXGNIVZNGJX-UHFFFAOYSA-N	268.740	3.311	50	40	CGGB	
N#C/C(=C\c1cccnc1)C(=O)Nc1ccc(Cl)cc1	37867833	MATFNXIHGVRLAD-XYOKQWHBSA-N	283.718	3.281	50	40	CGGB	
Cc1ccc(C)n1-c1cccc(NC(=O)CCl)c1	8702882	SWBMQLNJTACMGU-UHFFFAOYSA-N	262.740	3.271	50	40	CGGB	
O=C(CCl)c1c[nH]c2cccc(Br)c12	20269454	NKKIUSGVINNMLL-UHFFFAOYSA-N	272.529	3.352	50	40	CGGB	
CCCCCCCC(=O)N/N=C(/C)c1ccc(O)cc1O	100165555	JSISUOJMNNBRHL-ATVHPVEESA-N	292.379	3.299	50	40	CGGB	
O=C(CC12CC3CC(CC(C3)C1)C2)N/N=C/c1ccco1	7994881	UKSDCPYRQDVSTK-WOJGMQOQSA-N	286.375	3.336	50	40	CGGB	
Clc1ncnc2c(CBr)csc12	95760966	ZPINGJZDAUDEDG-UHFFFAOYSA-N	263.547	3.240	50	40	CGGB	
CC(C)[C@@H](Br)C(=O)NC1CCCCCC1	37389859	NYFYBLMROGEUIQ-LLVKDONJSA-N	276.218	3.245	50	40	CGGB	in-vitro
O=C(CCCCCl)c1ccc(N2CCOCC2)cc1	575358734	PIBSHIQZVGZCEG-UHFFFAOYSA-N	281.783	3.115	50	40	CGGB	
O=C(N/N=C/c1ccco1)c1ccc(Cl)cc1Cl	260411	JNKSRANESKANJD-VIZOYTHASA-N	283.114	3.350	50	40	CGGB	
O=C(CCl)NCC[C@H](c1ccccc1)c1ccco1	547711	RYBCKOLEDMPRBD-CYBMUJFWSA-N	277.751	3.157	50	40	CGGB	
C[C@@H](Cl)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	13128651	KUGWBNVGENNEAT-GMROUXNLSA-N	263.768	3.494	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)C(C)(C)C	5288847	JIGWWRIHXUHLDE-PBTRJEIRSA-N	258.365	3.328	50	40	CGGB	
C/C(=N\NC(=O)CNc1ccccc1C)c1ccc(C)cc1	50799	PKBRXAXJTBSDNG-HMMYKYKNSA-N	295.386	3.256	50	40	CGGB	
COc1ccc(C(C)(C)C)cc1NC(=O)CCl	3245210	FFZLGRCBEJQXRL-UHFFFAOYSA-N	255.745	3.170	50	40	CGGB	
CCc1ccc(CC(=O)N/N=C/c2cccs2)cc1	409364470	PSKCZFSEIBFHAQ-LFIBNONCSA-N	272.373	3.003	50	40	CGGB	
CO[Si](C)(C[C@@H](CCl)c1ccccc1)OC	198718911	KKTASVMIFHTYQX-GFCCVEGCSA-N	258.821	3.374	50	40	CGGB	
C[C@H](Br)c1cncc(Br)c1	96510311	VPZNNRSSDYCQGY-YFKPBYRVSA-N	264.948	3.300	50	40	CGGB	
[C-]#[N+][C@@H](Cc1ccccc1)B1OC(C)(C)C(C)(C)O1	1776011395	FIYTXTSCFOQGEU-ZDUSSCGKSA-N	257.142	3.148	50	40	CGGB	
CCOC(=O)c1oc2ccccc2c1NC(=O)CCCl	2207546	UASUZMABIRHTLI-UHFFFAOYSA-N	295.722	3.177	50	40	CGGB	
N#CC(Nc1cccc(F)c1)=C1C(=O)c2ccccc2C1=O	100314	AACCMNYMHOOHJD-UHFFFAOYSA-N	292.269	3.094	50	40	CGGB	
C[C@@H](Cl)C(=O)/C(C#N)=C1/Nc2ccccc2S1	3887816	CFNIYGZAEPSDHL-BGUMDMQLSA-N	264.737	3.136	50	40	CGGB	
CCOC(=O)N/N=C(\C)c1cc(Cl)ccc1Cl	5163789	MEUFTPASNGJTKE-VGOFMYFVSA-N	275.135	3.464	50	40	CGGB	
CN(CCCCCCN(C)C(=O)Cl)C(=O)Cl	97974496	VKMVQHFENMMYDS-UHFFFAOYSA-N	269.172	3.128	50	40	CGGB	
COc1c(F)cc(CBr)cc1Br	164900422	YNGBLUXIEGGXAC-UHFFFAOYSA-N	297.949	3.492	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(C)c(C)c1)c1cccs1	14134592	NTLWAJOLVPPLJI-GHRIWEEISA-N	286.400	3.448	50	40	CGGB	
Cc1cccc(C)c1OCC(=O)N/N=C/C=C/c1ccco1	3115162	BISMLCYVWXHSBN-HGBXGJOCSA-N	298.342	3.091	50	40	CGGB	
Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1CCC(C)C	3289537	JAHBSGYGDLNZDD-RIYZIHGNSA-N	260.337	3.143	50	40	CGGB	
C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccccc1F	5414496	DZNBXEIKFUIGLO-JUICJWRVSA-N	286.350	3.428	50	40	CGGB	
O=C(CCCC[C@H]1CCSS1)NCc1ccncc1	61470402	WSGIHCSZHZGSBO-ZDUSSCGKSA-N	296.461	3.412	50	40	CGGB	
N#C/C(=C/c1ccccc1)C(=O)Nc1ccc(F)cc1	555792	QMZZFDODRSMFNZ-RAXLEYEMSA-N	266.275	3.371	50	40	CGGB	
O=C(NN=C1CCCCC1)[C@H]1C[C@@H]1c1ccccc1	325120	LJLIJVFJIWSMTI-CABCVRRESA-N	256.349	3.226	50	40	CGGB	
Clc1ccc2nc(CBr)cnc2c1	1727741	UQYWHLIYMZADLR-UHFFFAOYSA-N	257.518	3.178	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/c1c(F)cccc1Cl	3574665	RWXGYNNYAUUSIK-VIZOYTHASA-N	272.707	3.338	50	40	CGGB	
COc1ccc(C)cc1CN(CCCl)CCCl	4981490	XHEWFEZIPJNZLE-UHFFFAOYSA-N	276.207	3.283	50	40	CGGB	
Cc1ccc(C(=O)N/N=C\c2cn(C)c3ccccc23)cc1	83314305	VBHKLJVKLVQNQW-ODLFYWEKSA-N	291.354	3.251	50	40	CGGB	
N#C/C(=C\c1ccc(Cl)s1)C(=O)NCc1ccco1	2758511	UTBZANYWBSNZOQ-RMKNXTFCSA-N	292.747	3.218	50	40	CGGB	
Cc1ccc(NC(=O)[C@H](C)Cl)c(Br)c1	12504916	HCJFYXYWZOBDMY-ZETCQYMHSA-N	276.561	3.323	50	40	CGGB	
C/C(=N/NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccccc1	4186773	JXUXFHOGOOEHQR-JJLAUHSJSA-N	278.355	3.331	50	40	CGGB	
C[C@]1(C(=O)OCCCCBr)C[C@@H]2C=C[C@H]1C2	5531066	ZQUMUTQBNBIBLA-MDZLAQPJSA-N	287.197	3.307	50	40	CGGB	
N#CC(C#N)=CC1=C[C@@H](Br)c2ccccc21	36591	OZTZRRDAWWXFBX-CYBMUJFWSA-N	271.117	3.493	50	40	CGGB	
CC(=O)N/N=C(\C)c1ccc2ccccc2c1OC(F)F	5446658	SMBQUHHNCKOMHV-GIJQJNRQSA-N	292.285	3.301	50	40	CGGB	
N#C/C(=C/c1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1	34871127	YGFSZHNCDGFHOT-RAXLEYEMSA-N	293.282	3.140	50	40	CGGB	
CC(C)[C@@H](NC(=O)OC(C)(C)C)c1noc(CCl)n1	70453694	ZAKDEBKSBVRCTJ-SECBINFHSA-N	289.763	3.030	50	40	CGGB	
COc1cccc(/C=N/NC(=O)c2ccccc2Cl)c1	524080	IBYCSGWRECRHHC-LICLKQGHSA-N	288.734	3.113	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)Cc2cccc3ccccc23)o1	486791	ONPDJMFDUKOHAF-XDHOZWIPSA-N	292.338	3.434	50	40	CGGB	
CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccncc2)cc1	32726487	QGHVWSFFEZGSLF-SDNWHVSQSA-N	293.326	3.026	50	40	CGGB	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CSC#N	5603346	FDGPAKWUGILGAQ-IJLUTSLNSA-N	255.383	3.205	50	40	CGGB	
COC(=O)/C(C#N)=C\c1ccc(Cl)c(Cl)c1	33363551	HWDDHMYLNYOSJI-YWEYNIOJSA-N	256.088	3.073	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)COc2ccccc2)cc1	5477223	KDUZEPWNKNINJA-XMHGGMMESA-N	296.370	3.168	50	40	CGGB	
Cc1ccccc1C(=O)N/N=C/c1cccc(Cl)c1	498219	CPSPMVFYXFJWNE-LICLKQGHSA-N	272.735	3.412	50	40	CGGB	
C/C(=N/NC(=O)c1ccco1)c1ccc(C)cc1C	32561912	PBEKWCIBBFVGBD-VBKFSLOCSA-N	256.305	3.050	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1ncc(Cc2ccccc2)s1	3357040	GBNRMRYDGXSPAB-SECBINFHSA-N	280.780	3.300	50	40	CGGB	
COc1cc(Br)c(CBr)cc1F	98210762	HBJPRBIATMODND-UHFFFAOYSA-N	297.949	3.492	50	40	CGGB	
CC(/C=C/c1ccco1)=N\NC(=O)Cc1ccccc1	5288635	IHGVIYZLJJGBSD-QDNZWQKDSA-N	268.316	3.028	50	40	CGGB	
O=C(N/N=C/c1ccccc1O)C12CC3CC(CC(C3)C1)C2	5559799	QNMCIYVPMWYCSA-YBFXNURJSA-N	298.386	3.059	50	40	CGGB	
CN(C(=O)CCl)c1nc(-c2ccc(F)cc2)cs1	873455	GVRAVPSZGWDTCF-UHFFFAOYSA-N	284.743	3.151	50	40	CGGB	
COc1cccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@H]2C)c1	3237932	KFBALXWCPOMMFC-WYRKQZDXSA-N	298.386	3.297	50	40	CGGB	
CC(=O)Nc1ccc(/C=C(\C#N)C(=O)c2ccsc2)cc1	44028051	NBASVTYQDGGZBQ-RIYZIHGNSA-N	296.351	3.496	50	40	CGGB	
O=C(Cl)/C=C\c1ccc(/C=C/C(=O)Cl)cc1	68563228	WQZLRZFBCIUDFL-CGXWXWIYSA-N	255.100	3.244	50	40	CGGB	
FC(F)(F)Oc1ccc(-c2noc(CCl)n2)cc1	72342412	QTRIMZCFJOCQOB-UHFFFAOYSA-N	278.617	3.374	50	40	CGGB	
Cc1ccc(C(=O)N[C@@H](Cl)C(=O)c2ccccc2)cc1	196123220	QPWZWQLSNBTMRE-OAHLLOKOSA-N	287.746	3.173	50	40	CGGB	
N#CS/C=C\C(=O)c1ccc(Br)cc1	16400638	SFCHVIPWWYNKLD-WAYWQWQTSA-N	268.135	3.360	50	40	CGGB	
CCO[Si](C)(CC[C@@H]1CC[C@H]2O[C@H]2C1)OCC	200247668	ASGKDLGXPOIMTM-XQQFMLRXSA-N	258.434	3.089	50	40	CGGB	
O=C(N/N=C\c1ccccc1F)c1ccc(Cl)cc1	30822082	FMUMOSAJDRTSCZ-MFOYZWKCSA-N	276.698	3.243	50	40	CGGB	
Cc1ccccc1C(=O)N/N=C/c1ccsc1C	482763	JXSQDPJLOUOHOK-OQLLNIDSSA-N	258.346	3.129	50	40	CGGB	
N#C[C@H](C(=O)CCl)c1nc(-c2cccs2)cs1	4205278	CPMRGZMLKDGEQO-SSDOTTSWSA-N	282.777	3.287	50	40	CGGB	
CN(C)c1ccc(/C=N/NC(=O)[C@H]2[C@@H]3CCCC[C@]32C)cc1	100217834	LAOJFHDFBWWCML-GDGSMAAZSA-N	299.418	3.029	50	40	CGGB	
CCn1c(C)cc(/C=N/NC(=O)c2cccc(F)c2)c1C	409102109	CNWJRAIAKYPSER-VCHYOVAHSA-N	287.338	3.028	50	40	CGGB	
CC(=O)c1ccc(-n2cccc2C=C(C#N)C#N)cc1	4050293	BZOGZMKSFBIZHC-UHFFFAOYSA-N	261.284	3.110	50	40	CGGB	
O=C(Nc1cccc(Br)c1)C(Cl)Cl	4672582	YKPBSJGCUNZEEV-UHFFFAOYSA-N	282.952	3.191	50	40	CGGB	
CC(=O)c1oc2ccccc2c1NC(=O)[C@@H](C)Cl	38338667	RAVVZTNDELOMLA-SSDOTTSWSA-N	265.696	3.201	50	40	CGGB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccccc1O)C2	276579	JJMLYWBKFVMLFA-XKCCZLIESA-N	286.375	3.324	50	40	CGGB	
O=C(Cl)C(=C/C=C\c1ccccc1)C(=O)Cl	104052578	FWPDVKQQOOXBBM-DAXSKMNVSA-N	255.100	3.157	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)[C@@H]2[C@@H]3CCCC[C@]32C)cc1	107903078	MZHFINMCAOYROK-DLQVNHHTSA-N	270.376	3.271	50	40	CGGB	
C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1c[nH]c2ccccc12	408721774	YKIXITSIVKJLAG-JJKOTBSUSA-N	295.386	3.444	50	40	CGGB	
O=C(C1CC1)[C@H](Br)c1cccc(F)c1	71974188	ZHVUFLFRLOORRQ-SNVBAGLBSA-N	257.102	3.241	50	40	CGGB	in-vitro
N#Cc1ccc(Br)c(F)c1CBr	169798092	JTZQWJPCCNUXJU-UHFFFAOYSA-N	292.933	3.355	50	40	CGGB	
CC(/C=C/C=C/c1ccccc1)=N\NC(=O)c1cc(C)n[nH]1	18240554	BZJKEWXLKVNCLS-NNSCXYALSA-N	294.358	3.093	50	40	CGGB	
Clc1ccc(C2=NO[C@@H](CBr)C2)cc1	205073532	RVVGNYHFKGOJDS-SECBINFHSA-N	274.545	3.228	50	40	CGGB	
N#CC(C#N)=C1CC(=O)c2cc(Cl)c(Cl)cc21	1857775756	GSESGZDMIABVRC-UHFFFAOYSA-N	263.083	3.381	50	40	CGGB	
C[C@@H]1CCCC/C1=N/NC(=O)c1ccc(Br)o1	101087806	AUVLTJAUEVBJGZ-IDMFDRNVSA-N	299.168	3.338	50	40	CGGB	
COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(C)o1	2744110	PPRGJGGQQFLDSE-FMIVXFBMSA-N	282.299	3.142	50	40	CGGB	
Nc1cc(OC(F)(F)[C@@H](F)Cl)ccc1Cl	2540164	IPNPCUVVUHAXQV-SSDOTTSWSA-N	260.042	3.428	50	40	CGGB	
CO[C@@H](C(=O)N/N=C(\C)Cc1ccccc1)c1ccccc1	20248451	JYLOZELAROTYSE-GMYFBSLISA-N	296.370	3.109	50	40	CGGB	
Cn1cc(NC(=O)CCCC[C@H]2CCSS2)cn1	25306540	WLIHGQUQVCKBRT-NSHDSACASA-N	285.438	3.073	50	40	CGGB	
CC(/C=C/c1ccccc1)=N/NC(=O)Cc1ccccc1	33303467	KWOFKEUQTJWQNF-JFNIHZHXSA-N	278.355	3.435	50	40	CGGB	
Cc1cccc(CBr)c1C(=O)Br	35635758	BQNHLNYNOYQQSQ-UHFFFAOYSA-N	291.970	3.425	50	40	CGGB	
O=C(CCCCBr)OCc1ccccc1	95634901	NFIVNRVBVQXAAY-UHFFFAOYSA-N	271.154	3.295	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2OC)o1	187030	OSNQTXKXNFDRJL-ZRDIBKRKSA-N	297.310	3.425	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1N)c1ccc(Cl)cc1	14408879	QBVYDXJRMNWBLS-VCHYOVAHSA-N	287.750	3.076	50	40	CGGB	
Cc1csc(NC(=O)[C@@H](Cl)c2ccccc2)n1	27714	DIKWBQZSXXITGJ-JTQLQIEISA-N	266.753	3.370	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)c(C)c1)c1cccc(O)c1	5618041	FWCWNHBFGHIDTO-QGOAFFKASA-N	282.343	3.163	50	40	CGGB	
N#CC1=C(N)C(C#N)(C#N)C2=CCC[C@H]2C12CCCCC2	4639667	PXSMZKYXEIWLHJ-GFCCVEGCSA-N	278.359	3.057	50	40	CGGB	
Cc1nc2cc(NC(=O)NNc3ccccc3)ccc2n1C	409148284	YDMOFGQSVUHLRK-UHFFFAOYSA-N	295.346	3.030	50	40	CGGB	
Cc1cc(O[Si](C)(C)C)nc(O[Si](C)(C)C)n1	195759531	PPCJTWAURVYRFW-UHFFFAOYSA-N	270.481	3.212	50	40	CGGB	
CC[C@H](I)C(=O)c1ccccc1	44564184	UFCLBBGTLDNBAG-VIFPVBQESA-N	274.101	3.083	50	40	CGGB	
Fc1ccc(CN(CCCl)CCCl)cc1	95832238	XFYLJTALUWPUEI-UHFFFAOYSA-N	250.144	3.105	50	40	CGGB	
CNC(=O)c1ccc(/C(=C\C#N)c2ccc(F)cc2)cc1	26896919	NTRPCZCRINZWLR-MHWRWJLKSA-N	280.302	3.141	50	40	CGGB	
CN(C(=O)CCl)c1nc(-c2ccccc2)cs1	874671	ZUSHWNCVDCQEOT-UHFFFAOYSA-N	266.753	3.012	50	40	CGGB	
CCCOC(=O)[C@H](Br)c1ccccc1	1670941	DFORELXXQPYYGT-SNVBAGLBSA-N	257.127	3.076	50	40	CGGB	
C[C@H](Sc1ccccc1)C(=O)N/N=C/c1ccccc1	567220	PAPYSYKFLOZMDX-VLURKWGBSA-N	284.384	3.318	50	40	CGGB	
C=CCc1cc(/C=C(/C#N)C(=O)NC(C)C)ccc1OCC	408785312	WHLZIKDRGBPHKX-WJDWOHSUSA-N	298.386	3.245	50	40	CGGB	
O=c1[nH]c2ccccc2nc1[C@H](Cl)c1ccccc1	8829139	MFLIQXVINXZLJV-CYBMUJFWSA-N	270.719	3.251	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1c[nH]c2c(CC)cccc12	6510225	IICOIBSCGOYYLZ-XYOKQWHBSA-N	268.316	3.200	50	40	CGGB	
Cc1ccc(C[C@H](Br)C(=O)O)cc1Cl	76447075	VOSAKBLFFLKGND-QMMMGPOBSA-N	277.545	3.039	50	40	CGGB	
O=C(CSc1ccccc1)Oc1ccc([N+](=O)[O-])cc1	138787271	BMVZFCUYQCRMRJ-UHFFFAOYSA-N	289.312	3.293	50	40	CGGB	
Cc1ccc(C(=O)NN=C2CCCCCC2)cc1[N+](=O)[O-]	5618306	UQJQGZGQJHUKJY-UHFFFAOYSA-N	289.335	3.343	50	40	CGGB	
CC(=O)c1ccc(N/C=C(\C#N)C(=O)C(C)(C)C)cc1	100682542	GOPKIPYNPVSMMM-JLHYYAGUSA-N	270.332	3.324	50	40	CGGB	
C=C(Cl)CO[P@](C)(=O)N(CCCl)CCCl	2044272	WFPUINCSCUGPAK-HNNXBMFYSA-N	294.546	3.358	50	40	CGGB	
CCCOC(=O)c1cc(NC(=O)CCl)ccc1Cl	6880532	JAWGRCSCTGDMRT-UHFFFAOYSA-N	290.146	3.084	50	40	CGGB	
CSC1=C(C#N)[C@@H](CC(C)C)C2=C(CCCC2=O)N1	495388	RINXBNZAFMQYHM-SNVBAGLBSA-N	276.405	3.357	50	40	CGGB	
N#C/C(=C/c1ccccc1O)C(=O)Nc1ccccc1F	408812162	CGBPNVBMUZMAON-XFXZXTDPSA-N	282.274	3.077	50	40	CGGB	
FC(F)Oc1ccccc1-c1noc(CCl)n1	4206459	AQZFFHFSUPQKAN-UHFFFAOYSA-N	260.627	3.077	50	40	CGGB	
O=C(N[C@H]1CCCC[C@@H]1Cl)Oc1ccccc1	5604033	ZTJJMZFIOXVRQD-RYUDHWBXSA-N	253.729	3.325	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(Cl)cc1	5513271	UMQZHWOILATFLS-XLGRXJDZSA-N	276.767	3.492	50	40	CGGB	
COc1ccc(C(=O)CBr)c(C(F)(F)F)c1	2243398	XVWBDQQJCINZNX-UHFFFAOYSA-N	297.070	3.292	50	40	CGGB	
Cc1ccc(I)cc1N=C=S	1719684	WAPWMDSBINGNQB-UHFFFAOYSA-N	275.114	3.334	50	40	CGGB	
Cc1ccsc1/C=C(\C#N)C(=O)NCCc1ccccc1	2768247	AGRODJCGRTWJGC-RVDMUPIBSA-N	296.395	3.322	50	40	CGGB	
N#C/C(=C\c1cccc(F)c1)C(=O)Nc1ccccc1	4723610	PKCARDCZVSLEPI-UKTHLTGXSA-N	266.275	3.371	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2C#N)o1	409008493	XEJNZKRVKHIWPC-UKTHLTGXSA-N	292.294	3.288	50	40	CGGB	
CCc1ccc(NC(=O)/C(C#N)=C/c2ccc(OC)o2)cc1	408793526	FGLIOGXAFFRLQG-JLHYYAGUSA-N	296.326	3.396	50	40	CGGB	
Cc1cc(/C=C(/C#N)C(=O)NC2CCCCC2)cc(C)c1O	33792950	PFRGUYNQLVAFRI-GDNBJRDFSA-N	298.386	3.365	50	40	CGGB	
O=C(N/N=C/c1ccc(F)s1)[C@@H]1C[C@@H]1c1ccccc1	252478500	AOCDCPWOJLMFSI-SSTXIFODSA-N	288.347	3.141	50	40	CGGB	
O=C(NN=C1CCCCCC1)c1ccc([N+](=O)[O-])cc1	5672850	NDORWVDGSPZYJJ-UHFFFAOYSA-N	275.308	3.035	50	40	CGGB	
O=C(CCl)Oc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	1687598	BXGWFAZUZOREOZ-UHFFFAOYSA-N	284.482	3.046	50	40	CGGB	
C[C@@H]1CCc2sc(C(=O)N/N=C/c3cccnc3)cc2C1	3581036	KAMLKTIORHZMBY-VDCVXVNISA-N	299.399	3.032	50	40	CGGB	
CC(C)=CCCC1=CC[C@H](/C=N/NC(N)=O)[C@H](C)C1	4184329	BRIABSSIEDQPDE-FZNAGJORSA-N	263.385	3.359	50	40	CGGB	
N#C/C(=C\c1ccc(F)cc1)C(=O)Nc1ccc(O)cc1	255869810	LOWQZBULSJALER-FMIVXFBMSA-N	282.274	3.077	50	40	CGGB	
O=C(N/N=C\c1ccc(Cl)cc1Cl)c1ccncc1	13154291	MCYZXLQRWHJGIT-IUXPMGMMSA-N	294.141	3.152	50	40	CGGB	
N#CC(C#N)=Cc1cc(Br)c(N2CCCC2)o1	59303359	YVKUOIKQCJOXDK-UHFFFAOYSA-N	292.136	3.073	50	40	CGGB	
Cc1cc(C(=O)CCl)c(C)n1OCc1ccccc1	3434806	PZXIRHHJWYDRQV-UHFFFAOYSA-N	277.751	3.155	50	40	CGGB	
N#CC1=C(N)Oc2cc3ccccc3cc2[C@@H]1c1ccncc1	63111085	OKDRJKRYOOAARO-SFHVURJKSA-N	299.333	3.453	50	40	CGGB	
Cc1cc(C(=O)NN)c(C)n1-c1ccc(Cl)c(Cl)c1	223704133	GRKSARMHLFTCKC-UHFFFAOYSA-N	298.173	3.004	50	40	CGGB	
CC(C)(C)OC(=O)Nc1cccc(CBr)n1	67171991	ZXRNZPGQEIKABL-UHFFFAOYSA-N	287.157	3.324	50	40	CGGB	
COc1ccc(C(=O)N/N=C/c2ccccc2Cl)cc1	252639	CHCYJLMSPVCDNC-LICLKQGHSA-N	288.734	3.113	50	40	CGGB	
Cc1cc(C)c(C[C@@H](Br)C(=O)O)c(C)c1	107843336	FAIFTWZJYHABGP-LLVKDONJSA-N	271.154	3.002	50	40	CGGB	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1cccnc1	1803216	KIOPZTQYNSVELJ-XYOKQWHBSA-N	283.718	3.281	50	40	CGGB	
CC(C)OC(=O)/C(C#N)=C/c1c(F)cccc1Cl	3570741	AENKJSRMAGAYRU-RMKNXTFCSA-N	267.687	3.338	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)c2ccc(OC)cc2)cc1	13140761	FKLIHIXSCUUUQZ-RVDMUPIBSA-N	293.322	3.494	50	40	CGGB	
CC(=O)N/N=C/c1cc(C)n(-c2cc(C)ccc2C)c1C	409008781	HLSPUUWQPPBFIA-VCHYOVAHSA-N	283.375	3.181	50	40	CGGB	
CCOC(=O)[C@@]12CC[C@@](C)([C@@H]1Br)C2(C)C	85398855	PVVFCCWEDBKAKD-KPXOXKRLSA-N	275.186	3.139	50	40	CGGB	
C=CCOc1ccc(Cl)cc1NC(=O)CCl	13609074	TWGIXVZHJISYAP-UHFFFAOYSA-N	260.120	3.082	50	40	CGGB	
O=C(N/N=C/c1c[nH]c2ccccc12)c1ccc(F)cc1	1500398	VJMYBQUZLWMTTC-VXLYETTFSA-N	281.290	3.071	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(C)cc1C)c1ccc(C)o1	20194907	XKNPIDSRFZPQNO-NBVRZTHBSA-N	284.359	3.288	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccccc2O)c(Cl)c1	9190558	CJYLUBALVYDPJY-RQZCQDPDSA-N	288.734	3.118	50	40	CGGB	
Cc1nc2ccc(C(=O)NNc3ccccc3)cc2s1	409190864	XFAOCKLDLKQHFN-UHFFFAOYSA-N	283.356	3.362	50	40	CGGB	
Cc1ccc(C(=O)N/N=C\c2ccc(C(C)(C)C)cc2)cn1	30802961	QKTRPXAWBMWWFA-JAIQZWGSSA-N	295.386	3.451	50	40	CGGB	
CC(C)=CCC/C(C)=C/C=N\NC(=O)c1ccncc1	17313704	VUWWQNVEGHTKMH-ZVIAQDSSSA-N	271.364	3.490	50	40	CGGB	
O=CC1=C(Cl)Cc2cc(Br)ccc2C1	1857793529	GTHLWYOIOYPNJW-UHFFFAOYSA-N	271.541	3.240	50	40	CGGB	
CC(=O)C1=C(C)OC(N)=C(C#N)[C@@H]1c1cccc(Cl)c1	242289	VUIUOUDJXXGYET-AWEZNQCLSA-N	288.734	3.011	50	40	CGGB	
N#CC(C#N)=CNN(Cc1ccccc1)c1ccccc1	52774929	NTVGKMAVCBOGGA-UHFFFAOYSA-N	274.327	3.129	50	40	CGGB	
CCOc1ccc(/C=C(\C#N)C(=O)Nc2ccccn2)cc1	1803172	RDOUTILTKHBRDE-SDNWHVSQSA-N	293.326	3.026	50	40	CGGB	
Cc1cc(Cl)c(C#N)cc1C(=O)CBr	72319636	RNVGBNPNAXBNAV-UHFFFAOYSA-N	272.529	3.098	50	40	CGGB	
CCOc1ccc(C(=O)N/N=C/c2ccc(F)s2)cc1	252490015	KHJKWRRLBGTNRY-CXUHLZMHSA-N	292.335	3.050	50	40	CGGB	
COC(=O)/C(C#N)=C/c1ccc(Cl)c(Cl)c1	99811	HWDDHMYLNYOSJI-XBXARRHUSA-N	256.088	3.073	50	40	CGGB	
COC1CCC(/C=C(/C#N)C2CCC([N+](=O)[O-])CC2)CC1	17023122	NEYFIUQHFXOZBD-UVTDQMKNSA-N	292.379	3.477	50	40	CGGB	
N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1	5515440	SQILKTKOZNNYMR-NTEUORMPSA-N	278.267	3.385	50	40	CGGB	
N#C/C(=C\c1cccc(O)c1)C(=O)Nc1ccccc1F	7156500	UQIRNRIGTVASTQ-XYOKQWHBSA-N	282.274	3.077	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2ccccc2Cl)o1	62327	SGPZCPSBUSJGQM-OVCLIPMQSA-N	262.696	3.005	50	40	CGGB	
COC(=O)[C@H]1CC[C@@H]2CCCC[C@@H]2[C@@H]1Br	4775542	VHRHVTRJERUPBV-NAKRPEOUSA-N	275.186	3.139	50	40	CGGB	
COc1ccc(/C=N\NC(=O)c2ccc(Cl)s2)cc1	32573586	QNKWLEOAXBVUJA-NVNXTCNLSA-N	294.763	3.174	50	40	CGGB	
CC[C@@H]1C[C@H]2CCC[C@@](NC(=O)[C@H](C)Cl)(C1)C2	102239205	OCXWIIXCVMUXFX-FMCLSXCISA-N	257.805	3.479	50	40	CGGB	
Cc1ccccc1/C=N/NC(=O)COc1c(C)cccc1C	516788	LDEWQMIMWCMMBQ-YBFXNURJSA-N	296.370	3.141	50	40	CGGB	
CC(=O)c1ccc(N(CCCl)CCCl)cc1	5138097	KWFNQPQHPUCUAI-UHFFFAOYSA-N	260.164	3.173	50	40	CGGB	
Cn1cc(/C=N\NC(=O)c2cccs2)c2ccccc21	13146562	LYAFPRADHVEKKQ-SXGWCWSVSA-N	283.356	3.004	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1nc2ccc(F)cc2s1	20131951	IXLWCUSDEQDPRE-RXMQYKEDSA-N	258.705	3.001	50	40	CGGB	
O=C(N/N=C/c1ccsc1)c1csc2c1CCCC2	2767793	BPYJODCBFXTQFP-VIZOYTHASA-N	290.413	3.452	50	40	CGGB	
COc1ccccc1/C=C/C=N/NC(=O)c1ccccc1F	3363975	ANJRTGJAGZELNS-ZYZAVJBWSA-N	298.317	3.263	50	40	CGGB	
C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CCl	4219096	ZDRPERHQZYAPHL-LLVKDONJSA-N	251.757	3.053	50	40	CGGB	
CCCCCCCCCCNCCSS(=O)(=O)O	95794877	BWZPDRUAQQXBIL-UHFFFAOYSA-N	297.486	3.253	50	40	CGGB	
CCCCO[C@@H](C)OC[C@@H](Br)C(F)(F)F	1083807986	OSYBBAXOYLJMFU-HTQZYQBOSA-N	293.123	3.492	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C\c1cccc2ccccc12	4544488	SFQAIJUBBHEPEB-GDNBJRDFSA-N	264.328	3.271	50	40	CGGB	
CCS[C@H](NC(=O)c1ccccc1)C(Cl)Cl	101411185	YKMSZIZMVJJWQS-NSHDSACASA-N	278.204	3.299	50	40	CGGB	
CCCCC(=O)N/N=C\c1cc(Cl)cc(Cl)c1O	104086813	RGLJQLOTIYVHJG-CHHVJCJISA-N	289.162	3.339	50	40	CGGB	
C=CCOC(=O)/C(C#N)=C/c1ccccc1C(F)(F)F	96035487	NCNLBIXLNUFSLW-DHZHZOJOSA-N	281.233	3.342	50	40	CGGB	
O=C(C1CC1)[C@@H](Br)c1ccc(F)cc1	71974183	CKIYRUYTSJOCDL-JTQLQIEISA-N	257.102	3.241	50	40	CGGB	in-vitro
Cc1ccccc1C(=O)Oc1ccc([N+](=O)[O-])cc1	362957	GCPPQGAWBTYPFF-UHFFFAOYSA-N	257.245	3.122	50	40	CGGB	
CCOc1ccc(/C(C)=N/NC(=O)c2ccc(C)o2)cc1	342941	GPIRNAPZXBTXGR-SFQUDFHCSA-N	286.331	3.141	50	40	CGGB	
CC(=O)N/N=C\c1ccc(OC/C=C/c2ccccc2)cc1	32578316	BQTIWIGQVPJXOM-DOOFWDELSA-N	294.354	3.249	50	40	CGGB	
O=C(N/N=C\C=C\c1ccccc1)c1ccc(F)cc1	13838197	XZVGBUBIMJMGIB-AJQFYOASSA-N	268.291	3.255	50	40	CGGB	
C/C(Cc1ccccc1)=N\NC(=O)c1cccs1	5382139	RRQJLMQPIQNVBC-RVDMUPIBSA-N	258.346	3.097	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2nc(C)cs2)cc1	67190141	NSYHJCOVCCWGSI-NTUHNPAUSA-N	283.356	3.306	50	40	CGGB	
NNC(=O)c1ccc2ccc3cccc4ccc1c2c34	215550472	VLRKTIXKKUGTNT-UHFFFAOYSA-N	260.296	3.188	50	40	CGGB	
CCOc1ccc(C(=O)Cl)cc1C(F)(F)F	71867335	CSVLARKLTDXMQD-UHFFFAOYSA-N	252.619	3.483	50	40	CGGB	
C=CCOc1ccccc1/C=N/NC(=O)c1ccccc1C	6959537	RCPQJLQTOAVPNN-CPNJWEJPSA-N	294.354	3.324	50	40	CGGB	
CCC(/C=N/NC(=O)c1ccc2ccccc2n1)CC	21360839	SFXDKGCAHGOZBA-GZTJUZNOSA-N	269.348	3.387	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2cccn2C)cc1C	409094309	DFRFDMGAMGHHAH-UVTDQMKNSA-N	279.343	3.188	50	40	CGGB	
C[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C\c1ccc(F)cc1	96021376	BFIROOYMHLPYQG-UWGXRMARSA-N	286.350	3.428	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2ccc(O)c(O)c2)cc1OC	3963255	MBNMKOHZEZFFIA-NTUHNPAUSA-N	297.310	3.179	50	40	CGGB	
N#CSc1cc(-c2ccccc2)cc(C(=O)O)c1O	57339834	FYFASUXEDFBSNV-UHFFFAOYSA-N	271.297	3.331	50	40	CGGB	
N#CC(C#N)=Cc1ccc(Sc2ccccn2)o1	408989552	ICNWNRMDQAFYLQ-UHFFFAOYSA-N	253.286	3.256	50	40	CGGB	
N#C/C(=C/c1cccc(O)c1)Cn1cnc2ccccc21	408691734	OCVXCCLTWGIFHE-ZSOIEALJSA-N	275.311	3.349	50	40	CGGB	
CCCCN(CCCC)CCOCCOCCCl	5419517	HGWMUHPGPTVMMN-UHFFFAOYSA-N	279.852	3.161	50	40	CGGB	
O=C(Cc1ccc(Cl)cc1)N/N=C/C=C/c1ccco1	5580591	QLUPDKPSVLFHRE-COQIBVDLSA-N	288.734	3.291	50	40	CGGB	
Cc1ccccc1N/C=C1/C(=O)OC(=O)c2ccccc21	103271398	WPRARYZBUSLFMD-GXDHUFHOSA-N	279.295	3.145	50	40	CGGB	
CCCCOc1ccc(/C=N/NC(=O)c2ccco2)cc1	8043584	SCZFBRARRXWSGO-SFQUDFHCSA-N	286.331	3.222	50	40	CGGB	
CCOc1ccc(/C=N/C2=C(C#N)CCC2)cc1OC	100901917	QWFPHQBCGHCCGI-WOJGMQOQSA-N	270.332	3.474	50	40	CGGB	
C[C@H](Sc1ccccc1)C(=O)NN=C1CCCC1	313805	IRYKSGZUIMVJJV-NSHDSACASA-N	262.378	3.213	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@H](c2cccs2)C(C#N)=C(N)O1	522508	UAWORKXNZDFQHZ-LBPRGKRZSA-N	285.372	3.380	50	40	CGGB	
O=C(CCCl)Nc1ccccc1C(=O)c1ccccc1	12505119	MZUFWESEQHBZSM-UHFFFAOYSA-N	287.746	3.485	50	40	CGGB	
CC/C(=N\NC(=O)Cc1ccc(C)cc1C)c1ccco1	20195378	LNFLZSYXUIYICN-OBGWFSINSA-N	284.359	3.369	50	40	CGGB	
Cc1csc(/C(C#N)=C\c2ccccc2[N+](=O)[O-])n1	96843809	LRPWQQXNRCIIPB-WDZFZDKYSA-N	271.301	3.424	50	40	CGGB	
N#C/C(=C\c1ccc(Oc2ccccc2)cc1)C(=O)O	11757512	JELLGXFWOKXIIO-JLHYYAGUSA-N	265.268	3.470	50	40	CGGB	
CC(C)(C)OC(=O)N[C@@H]1CC[C@@H](CBr)C1	575440896	VYWILIRJCAZVBU-RKDXNWHRSA-N	278.190	3.075	50	40	CGGB	
COC(=O)c1sc2nc(CCl)nc(Cl)c2c1C	3290333	XJPXUXFOCBPDDY-UHFFFAOYSA-N	291.159	3.179	50	40	CGGB	
CCOC(=O)/C(C#N)=C(\C)c1ccc(Br)cc1	32273011	ASDNBQXYDPUCHU-FMIVXFBMSA-N	294.148	3.309	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)COc2cc(C)ccc2C)cc1	566333	NDWRUKGDHXAIFL-YBFXNURJSA-N	296.370	3.141	50	40	CGGB	
COc1ccccc1/C=C/C=N/NC(=O)c1cccs1	1739284	CTPIXHQGQQOTHF-LVVPDBGKSA-N	286.356	3.186	50	40	CGGB	
COc1cccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)c1	5069463	KFBALXWCPOMMFC-QAZQYGAVSA-N	298.386	3.297	50	40	CGGB	
Cc1cc(C)cc(Cc2ccccc2/C=C(\C#N)C(N)=O)c1	408865737	DUHKSWFVUORZJM-WOJGMQOQSA-N	290.366	3.287	50	40	CGGB	
Cc1ccc([C@@H]2NC(=O)NC(C(C)(C)C)=C2C#N)cc1	409373502	UUXVEXGWLSRNCH-ZDUSSCGKSA-N	269.348	3.173	50	40	CGGB	
C[C@@H](Oc1ccccc1)C(=O)N/N=C\C=C\c1ccccc1	12364845	OBNPPHAEQOBVNK-WYVZOPKOSA-N	294.354	3.269	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@H](c2ccccc2)C(C#N)=C(N)O1	547530	OAWDRAHTZMNKEN-AWEZNQCLSA-N	279.343	3.318	50	40	CGGB	
CCCCOC(=O)[C@](C)(O)[C@@H](Cl)c1ccccc1	1734167	CPPXLCOCXDTFNI-GXTWGEPZSA-N	270.756	3.061	50	40	CGGB	
N#C/C(=C/c1cccc(F)c1)C(=O)NCc1ccccc1	6889819	PNDVDEJDUBBJEC-DHDCSXOGSA-N	280.302	3.049	50	40	CGGB	
ClC[C@H]1CN(Cc2ccccc2)C[C@@H]1CCl	100015926	KHKYBJCQIVAHGL-STQMWFEESA-N	258.192	3.212	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2ccccc2O)cc1	408581559	IXGAAGYCRCCZAD-GXDHUFHOSA-N	251.285	3.465	50	40	CGGB	
O=C(CCl)Nc1cccc(NC(=O)c2ccccc2)c1	72210129	DWNHTHNQFOAYLP-UHFFFAOYSA-N	288.734	3.116	50	40	CGGB	in-vitro
N#C/C(=C\c1ccc(-c2ccccc2)o1)C(=O)N1CCCC1	123750513	JSYPMMAQWUKYJT-NTCAYCPXSA-N	292.338	3.476	50	40	CGGB	
O=C(N/N=C/c1cccc(O)c1)c1ccc2ccccc2c1	42645478	AKIBXIUNVRXYAH-XDHOZWIPSA-N	290.322	3.309	50	40	CGGB	
Cn1c(SCCCCl)nnc1-c1ccc(F)cc1	228979883	ZARDZGQFKJKEPV-UHFFFAOYSA-N	285.775	3.342	50	40	CGGB	
Cc1cc(N(CC2CCCC2)C(=O)CCl)ccc1O	199757833	ACRBZMPKZJDPFL-UHFFFAOYSA-N	281.783	3.463	50	40	CGGB	
C[C@@]1(C(=O)OC(CCl)CCl)CC=CCC1	5530949	RMMGOBJQBPTECJ-LLVKDONJSA-N	251.153	3.122	50	40	CGGB	
CCN(CC)C[C@H](Cl)COc1ccccc1C	1700943	CWPFVSGATPIJPA-ZDUSSCGKSA-N	255.789	3.323	50	40	CGGB	
CC(C)(C)c1ccc(/C=N/NC(=O)c2ccco2)cc1	227765	CSVYSIGWCNGPHM-GZTJUZNOSA-N	270.332	3.341	50	40	CGGB	
CCOc1ccc(F)c(CBr)c1F	71867319	DBCLQFXQBQYLHB-UHFFFAOYSA-N	251.070	3.258	50	40	CGGB	
O=C(N[C@H](Cl)C(Cl)(Cl)Cl)c1ccccc1	4458667	BEFNEVLHZDWSQR-QMMMGPOBSA-N	286.973	3.352	50	40	CGGB	
Cc1ncsc1/C=C(/C#N)C(=O)N[C@H](C)c1ccccc1	98056067	BDZNBVPKDJCSRR-ZEVOCZHWSA-N	297.383	3.236	50	40	CGGB	
CCn1cc(/C=C(\C#N)C(=O)N2CCCC2)c2ccccc21	409372366	MUVUYXBXMZYZCO-SDNWHVSQSA-N	293.370	3.191	50	40	CGGB	
CC(C)(C)c1ccc(/C=N\NC(=O)c2ccco2)cc1	33294554	CSVYSIGWCNGPHM-BOPFTXTBSA-N	270.332	3.341	50	40	CGGB	
O[C@@H](CBr)c1cccc(C(F)(F)F)c1	36431684	WCIXJLNBNKAVDB-QMMMGPOBSA-N	269.060	3.134	50	40	CGGB	
O=C(O)[C@@H](CCCBr)c1ccccc1	1651924	XAXHEFYWZJCOLL-JTQLQIEISA-N	257.127	3.030	50	40	CGGB	
C=CCNC(=O)/C(C#N)=C/c1c(OC)ccc2ccccc12	3316731	QNTSDHIJPMWHIR-SDNWHVSQSA-N	292.338	3.058	50	40	CGGB	
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)Cl)O2	95704884	NEBWOGJXEBJDJD-CQSZACIVSA-N	268.740	3.167	50	40	CGGB	
O=C(O)/C=C/c1ccccc1N(CCCl)CCCl	1676752	UIDZRHZSGQXZDV-AATRIKPKSA-N	288.174	3.068	50	40	CGGB	
Cc1cc(C=C(C#N)C#N)c(C)n1-c1cccc([N+](=O)[O-])c1	264081	TVWLNWIHVPXXAU-UHFFFAOYSA-N	292.298	3.433	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2cccc(C)c2)cc1	502809	FSLOEFFZWWIZBK-GZTJUZNOSA-N	252.317	3.067	50	40	CGGB	
CCN(CC)C(=O)c1ccc(CBr)cc1	115131365	CHMDOQMPDXZSNI-UHFFFAOYSA-N	270.170	3.064	50	40	CGGB	
O=C(NNc1ccccc1)c1ccc(C(F)(F)F)cc1	7777031	XOCCPCPMGZHGAH-UHFFFAOYSA-N	280.249	3.462	50	40	CGGB	
O=C(O)[C@@H](Br)Cc1cccc(Cl)c1Cl	76573603	QGIAFUAMRXHERC-LURJTMIESA-N	297.963	3.384	50	40	CGGB	
CC(C)COC(=O)C(C)(C)CCCBr	238144098	ZIQQLCUVHIBRJM-UHFFFAOYSA-N	265.191	3.387	50	40	CGGB	
Cc1ccc2nc(/C(C#N)=C/c3ccc(O)c(O)c3)[nH]c2c1	16348313	BXDFTYGBSOXXIK-KPKJPENVSA-N	291.310	3.347	50	40	CGGB	
C[P@@](=O)(OCCCCl)N(CCCl)CCCl	1694146	FPOLCSSYNCRGOZ-OAHLLOKOSA-N	296.562	3.234	50	40	CGGB	
Cl[C@H]1[C@@H]2[C@H]3CC[C@H]4C3C3[C@H]2[C@@H]2[C@@H]1[C@H]1[C@H](Cl)[C@H]4[C@H]3[C@H]21	104289129	SMHJZFQASXJKMV-IQPDHKQLSA-N	281.226	3.471	50	40	CGGB	
CC1(C)CC(NCc2cccnc2)=CC(=C(C#N)C#N)C1	58161717	UVKMQLSIXWKYTK-UHFFFAOYSA-N	278.359	3.219	50	40	CGGB	
Cc1cc(C(=O)N/N=C2\CCC[C@H](C)C2)ccc1[N+](=O)[O-]	17022206	OJBDLPIQEGYRBC-CDSOTZFASA-N	289.335	3.199	50	40	CGGB	
O=C1O[C@H](Br)c2c1cccc2C(F)(F)F	169797469	ZYXVFMYWCSIVJU-ZETCQYMHSA-N	281.027	3.269	50	40	CGGB	
O=C(NN=C1C2CC3CC(C2)CC1C3)c1cccc(F)c1	484355	ULHUMFOGCRVACO-UHFFFAOYSA-N	286.350	3.368	50	40	CGGB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)c1ccccc1O)C2	4018072	JJMLYWBKFVMLFA-MEFIAPBNSA-N	286.375	3.324	50	40	CGGB	
CC(C)C(=O)NN=C(c1ccccc1)c1ccccc1	18194429	WLCFASBPNNYKTK-UHFFFAOYSA-N	266.344	3.211	50	40	CGGB	
CC(C)CNC(=O)CCCC[C@H]1CCSS1	61475882	TZWGBWKYIFNTBM-NSHDSACASA-N	261.456	3.473	50	40	CGGB	biogenic
Cc1cccc(-n2c(C)cc(/C=C(\C#N)C(N)=O)c2C)c1C	409005592	FKMBPALCDMUTBQ-CXUHLZMHSA-N	293.370	3.103	50	40	CGGB	
O=C(CCCC[C@@H]1CCSS1)NCc1ccncc1	72777051	WSGIHCSZHZGSBO-CYBMUJFWSA-N	296.461	3.412	50	40	CGGB	
Cc1ccc(NCCCC(=O)N/N=C/c2ccccc2)cc1	3151455	KGPNRRSRNLZSIY-XSFVSMFZSA-N	295.386	3.337	50	40	CGGB	
CCC/C(=N/NC(=O)[C@H]1CC12CCC2)c1ccccc1	4199686	SYSWWHSTKTXZPC-QFVIEVDGSA-N	270.376	3.497	50	40	CGGB	
NNC(=O)c1ccc(OCc2cccc3ccccc23)cc1	226325426	GQCNXNMCTMFJJQ-UHFFFAOYSA-N	292.338	3.022	50	40	CGGB	
C#CCOc1ccc2ccccc2c1C=C(C#N)C#N	197321577	YIXWQSBXLIQYBK-UHFFFAOYSA-N	258.280	3.282	50	40	CGGB	
CC(C)(C)c1ccc(CC(=O)N/N=C/c2ccc[nH]2)cc1	6022984	XVEYQDCTBUOULE-XDHOZWIPSA-N	283.375	3.005	50	40	CGGB	
CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CSC#N	5603347	FDGPAKWUGILGAQ-QJPTWQEYSA-N	255.383	3.205	50	40	CGGB	
Cc1ccc(NNC(=O)C2CCCC2)cc1Cl	30549656	ICMLBADTAWAWMA-UHFFFAOYSA-N	252.745	3.282	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)o1	370447	XOMBGKSEBIATEF-OJNRTJSBSA-N	280.327	3.372	50	40	CGGB	
Cc1cccc(N[C@H](C)C(=O)NN=C2CCCC[C@@H]2C)c1	5798980	UCOAVJFIZHWFLQ-UONOGXRCSA-N	287.407	3.478	50	40	CGGB	
CCCCc1ccc(N2C[C@H](C(=O)Cl)CC2=O)cc1	45952305	NTKNNIOSTHQPFA-GFCCVEGCSA-N	279.767	3.148	50	40	CGGB	
N#C/C(=C\c1cccs1)C(=O)NC1CCCCCC1	331504	SLPAEPAILXLCOG-ZRDIBKRKSA-N	274.389	3.494	50	40	CGGB	
C=CCn1cc(/C=C(/C#N)C(=O)NC(C)C)c2ccccc21	6513209	HHCKCLIWDUWBAV-UVTDQMKNSA-N	293.370	3.259	50	40	CGGB	
COc1c(C)cc(Br)cc1C(=O)Cl	8728775	NPMAMPHPTBPBPE-UHFFFAOYSA-N	263.518	3.145	50	40	CGGB	
N#CC1=C(O)Oc2ccc(N)cc2[C@@H]1c1ccccc1	2745125	HNJCJAYJPXUTAA-HNNXBMFYSA-N	264.284	3.086	50	40	CGGB	
C/C(=N\NC(=O)CSCc1ccccc1)c1ccccc1	20248469	GWPJGKQOHYDXGH-NBVRZTHBSA-N	298.411	3.460	50	40	CGGB	
CCOC(=O)NNC(=O)c1ccc(C2CCCCC2)cc1	13006564	CGSZZWVVQDPGSD-UHFFFAOYSA-N	290.363	3.125	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1cccc2ccccc12	4582631	LKIMUVKEQPRZFV-UVTDQMKNSA-N	251.285	3.310	50	40	CGGB	
O=C(N/N=C\c1ccccn1)c1ccc(Cl)cc1Cl	33341302	IJJQPEPNPRXMAV-IUXPMGMMSA-N	294.141	3.152	50	40	CGGB	
CC(C)(C)[Si](C)(C)OCC12CC(C(=O)O)(C1)C2	888088112	FFNHMYWKBFDEJK-UHFFFAOYSA-N	256.418	3.263	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccccc1	13955704	JXUXFHOGOOEHQR-FUEBIDMXSA-N	278.355	3.331	50	40	CGGB	
O=C(Cl)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	2578569	IFEAELRKQSGSSY-UHFFFAOYSA-N	251.625	3.234	50	40	CGGB	
O=C(c1ccc(Cl)cc1)N1CCCC[C@H](Cl)C1=O	2694531	ORDSZHCLFQJKMK-NSHDSACASA-N	286.158	3.100	50	40	CGGB	
N#CSc1ccc(NC(=O)CCl)c(Cl)c1	3369830	CGKXKFVZZYQDOA-UHFFFAOYSA-N	261.133	3.090	50	40	CGGB	
N#C/C(=C/c1ccc(C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1	35384906	MNWMWZCCXWDTNH-ZROIWOOFSA-N	294.266	3.357	50	40	CGGB	
COc1cc(CCl)cc(Br)c1OC	36815465	KXEFZWNRTCPMOU-UHFFFAOYSA-N	265.534	3.205	50	40	CGGB	
O=CC(C(=O)c1ccccc1)=C1SCCCS1	5601154	NIYUCQQSFAKJDE-UHFFFAOYSA-N	264.371	3.150	50	40	CGGB	
Cl[C@@H](CN1CCCCC1)[C@H](Cl)CN1CCCCC1	1842973	ADLNXBULEZEJCE-OKILXGFUSA-N	293.282	3.173	50	40	CGGB	
Cc1ccc(NNC(=O)c2ccccc2Cl)cc1	6300403	XPAYFCNZMGRGTH-UHFFFAOYSA-N	260.724	3.405	50	40	CGGB	
O=C(c1ccc(F)cc1)C(Br)Br	2511839	XFFGHBAVJPOWDG-UHFFFAOYSA-N	295.933	3.124	50	40	CGGB	
CC1(C)Cc2ccccc2-c2nc(CCl)[nH]c(=O)c21	13570452	YMHSYAMTORFTKO-UHFFFAOYSA-N	274.751	3.009	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1ccc(Cl)c(Cl)c1	5048138	BAGNYLHFEFULOF-UITAMQMPSA-N	270.115	3.463	50	40	CGGB	
C[C@@H](Br)C(=O)Nc1ccc(Cl)cc1F	67172916	AYEWTUMBADEHBC-RXMQYKEDSA-N	280.524	3.201	50	40	CGGB	
COc1cc(N2CCCCC2)ccc1C=C(C#N)C#N	409245515	VADVIIGRZKPIKG-UHFFFAOYSA-N	267.332	3.116	50	40	CGGB	
CC(C)(C)CN(C(=O)CCl)c1cccc(O)c1	199755554	PRPSMOQFKXXWSY-UHFFFAOYSA-N	255.745	3.010	50	40	CGGB	
CCOC1=CO[C@@](OCC)([C@@H](C#N)O[Si](C)(C)C)CC1	195817105	ONHMWKNHCDQZDL-ZIAGYGMSSA-N	299.443	3.151	50	40	CGGB	
COc1ccc(COC(=O)N/N=C/c2cccs2)cc1	335131	LDLPVLNUTDSNHP-OQLLNIDSSA-N	290.344	3.017	50	40	CGGB	
Clc1cnc(CBr)cc1Br	307272371	UELLISATZSDATC-UHFFFAOYSA-N	285.366	3.392	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/[C@H]2C[C@H]3CC[C@H]2C3)cc1	107547567	JDKFVLHYWOKFJO-BCZSQPGFSA-N	256.349	3.147	50	40	CGGB	
Cc1c(C#N)c(NC(=O)CCl)n(C2CCCC2)c1C	10021499	LDEAWDWTZIEKJO-UHFFFAOYSA-N	279.771	3.269	50	40	CGGB	
N#C/C(=C/c1cccc(O)c1)c1ccc([N+](=O)[O-])cc1	33314688	ZQHQZWSODWFHNL-JYRVWZFOSA-N	266.256	3.365	50	40	CGGB	
O=C(Cl)COc1ccc(OCc2ccccc2)cc1	95802873	IFUTVMVDNKCQGH-UHFFFAOYSA-N	276.719	3.410	50	40	CGGB	
C[C@H](CC(=O)OC(=O)C[C@@H](C)C(F)(F)F)C(F)(F)F	200301246	UGFFWUOTERPPQC-PHDIDXHHSA-N	294.191	3.233	50	40	CGGB	
CC/C(=N/NC(=O)c1ccccc1)c1ccccc1	16970339	LRSLKQGDJGXHEB-ICFOKQHNSA-N	252.317	3.231	50	40	CGGB	
O=C(N/N=C/c1ccccc1)c1cc2ccccc2cc1O	59616	BQTYCKJHLIHXHX-XDHOZWIPSA-N	290.322	3.309	50	40	CGGB	
C=CCn1cc(/C=C(/C#N)C(=O)OCC)c2ccccc21	4959381	RTHAHXSHTKXHLS-RAXLEYEMSA-N	280.327	3.297	50	40	CGGB	
Cc1cc(NC(=O)[C@H](C)Cl)ccc1Br	19431049	KAUPJPZBGCHAIK-ZETCQYMHSA-N	276.561	3.323	50	40	CGGB	in-vitro
COc1cccc2cc(C(=O)N/N=C/c3ccccc3)oc12	408972352	RTZJBNBWKUBXLY-WOJGMQOQSA-N	294.310	3.205	50	40	CGGB	
CNc1ccccc1[C@H]1CC[C@@H](Cl)C[C@@H]1C=O	71603249	UPGQKPRQSWVTIL-UTUOFQBUSA-N	251.757	3.418	50	40	CGGB	
COC(=O)[C@H](Cl)c1ccc(Cl)c(Cl)c1	50977847	DAAJZIHFRZPQLE-MRVPVSSYSA-N	253.512	3.446	50	40	CGGB	in-vitro
O=[N+]([O-])c1ccc(Br)c(CBr)c1	34556293	VRBRXANSVKZSAK-UHFFFAOYSA-N	294.930	3.252	50	40	CGGB	
O=C(OC[C@@H](Br)C(F)(F)F)c1ccccc1	1083811077	UFXQBCNWBRWGHC-MRVPVSSYSA-N	297.070	3.169	50	40	CGGB	
N#CC(C#N)=Cc1ccc(N(CCl)CCl)cc1	5338091	YPPTXGDEJCHZDM-UHFFFAOYSA-N	266.131	3.316	50	40	CGGB	
N#C/C(=C\c1cccc(F)c1)C(=O)NC1CCCCC1	3614222	XBNKLVCYPQXKNX-UKTHLTGXSA-N	272.323	3.182	50	40	CGGB	
C[C@@H](Cl)C(=O)Oc1ccc(C(=O)[C@@H](C)Cl)cc1	100594818	DBJYBOKKDJHCNM-HTQZYQBOSA-N	275.131	3.029	50	40	CGGB	in-vitro
C=CCO[C@H](c1ccc2c(c1)OCO2)[C@@H](C)Br	1614628	KKHSRYAUYKCYOP-RNCFNFMXSA-N	299.164	3.442	50	40	CGGB	
CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)CBr	4727153	ZNXZQBTYGSWVNH-MKPLZMMCSA-N	275.186	3.139	50	40	CGGB	
N#C/C(=C\c1ccc(F)cc1)c1nnc2n1CCCCC2	13301093	XSBJEEJWXFSGTA-JLHYYAGUSA-N	282.322	3.208	50	40	CGGB	
C/C(=N\NC(=O)c1cn(C)c2ccccc12)c1ccccc1	4834549	QHEYQSAHTJXBRL-CPNJWEJPSA-N	291.354	3.332	50	40	CGGB	
CCOC(=O)c1cc(CCl)c(CCl)s1	100101228	QBIISRPFQMAHGA-UHFFFAOYSA-N	253.150	3.402	50	40	CGGB	
Cc1sc(NC(=O)CCCCl)c(C#N)c1C	2769164	DEMRZEGAUPCTNO-UHFFFAOYSA-N	256.758	3.194	50	40	CGGB	
C[C@]12C[C@H]3C[C@@](CBr)(C1)C[C@@](C(=O)O)(C3)C2	100012877	GRZLSJBTOLRGFW-FTYKPCCVSA-N	287.197	3.443	50	40	CGGB	
C[C@H](Cl)C(=O)N[C@@H](C)c1cc2ccccc2o1	35222660	QXLMWDZQNXDGOC-IUCAKERBSA-N	251.713	3.237	50	40	CGGB	in-vitro
Cc1ccc(C)n1NC(=O)/C(C#N)=C/C=C/c1ccccc1	409387970	SQJMIGCNUXZXNE-PNTUOKEUSA-N	291.354	3.338	50	40	CGGB	
Cc1c(C(=O)NN=C2CCCCCC2)cccc1[N+](=O)[O-]	4672352	LDFKLOCRIQVMRO-UHFFFAOYSA-N	289.335	3.343	50	40	CGGB	
FC(F)(F)[C@](F)(Br)CBr	71790156	HTJGTNQHWCNXJO-REOHCLBHSA-N	273.849	3.004	50	40	CGGB	
O=C(Cl)C1(c2ccc(Br)cc2)CC1	95704878	MZSAIHZWIHBPLV-UHFFFAOYSA-N	259.530	3.246	50	40	CGGB	in-vitro
O=S(=O)(c1ccccc1)[C@@H]1Cc2ccccc2[C@@H]1Cl	339638	HNQCOBDJYPPWQE-CABCVRRESA-N	292.787	3.365	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)[C@@H]2[C@H]3CCCC[C@]32C)cc1	106068636	MZHFINMCAOYROK-FUFFXPOBSA-N	270.376	3.271	50	40	CGGB	
CCC(CC)=NNC(=O)CCSc1ccccc1	408724975	CNMCDDLABHJVPD-UHFFFAOYSA-N	264.394	3.461	50	40	CGGB	
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C/c1c[nH]c2ccccc12	408721784	YKIXITSIVKJLAG-YKUHDHSLSA-N	295.386	3.444	50	40	CGGB	
CCCCc1sc(/C=C(\C#N)C(=O)OC)cc1[N+](=O)[O-]	2058399	MQIYAZWUQKXUCW-RMKNXTFCSA-N	294.332	3.079	50	40	CGGB	
O=C(N/N=C/C=C/c1ccco1)c1cc2ccccc2o1	4544603	BGQGUIBMFAFIRN-ZDNMLNTHSA-N	280.283	3.455	50	40	CGGB	
N#C/C(=C/c1ccccc1F)C(=O)NCCc1ccccc1	40889418	FTFMTLCDSGUFHI-VBKFSLOCSA-N	294.329	3.092	50	40	CGGB	
COC(=O)c1ccccc1-c1nc(CCl)c(C)o1	95936160	YQVQFNNAQPJNCT-UHFFFAOYSA-N	265.696	3.175	50	40	CGGB	
CCOP(=O)(OCC)/C(C#N)=C/c1ccoc1	1634986	DRQVRDMZTZWQJR-YRNVUSSQSA-N	255.210	3.410	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@@H](c2cccs2)C(C#N)=C(N)O1	522507	UAWORKXNZDFQHZ-GFCCVEGCSA-N	285.372	3.380	50	40	CGGB	
N#C/C=C1/[C@H]2[C@H]3C=C[C@@H]4C3C3[C@H]5[C@H]6[C@H](C[C@@H]1[C@@H]6[C@@H]32)/C(=C\C#N)[C@@H]54	104291291	GLRCUDFZDJUISA-LWFYEFORSA-N	298.389	3.322	50	40	CGGB	
CC(C)c1nc(C#N)c(NNC(=O)CC2CCCCC2)o1	58158030	UZFOGTOCMHKIKI-UHFFFAOYSA-N	290.367	3.083	50	40	CGGB	
CC(C)[C@H](Br)C(=O)N[C@@H]1CCCC[C@@H]1C	19502800	WEOVVBCNLWNKKA-AXFHLTTASA-N	276.218	3.101	50	40	CGGB	in-vitro
COc1ccc2cc(CN(C)C(=O)[C@H](C)Cl)ccc2c1	68581001	KCHRKTNXLDUKCP-NSHDSACASA-N	291.778	3.434	50	40	CGGB	in-vitro
C#CCCCCCCCI	140800784	XFZXUOYGLPXNIR-UHFFFAOYSA-N	250.123	3.395	50	40	CGGB	
C[N+](C)(C/C=C/CBr)Cc1ccccc1	3207431	ASBOJDGTQHFZQQ-VOTSOKGWSA-N	269.206	3.214	50	40	CGGB	
Cn1cc(C(=O)N/N=C\c2cccs2)c2ccccc21	13109053	IPCVPJRZGKXKLR-SXGWCWSVSA-N	283.356	3.004	50	40	CGGB	
FC(F)(F)c1cccc(N2CCN(CCCl)CC2)c1	15042472	LEOMYSVONJGULL-UHFFFAOYSA-N	292.732	3.066	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)cc1)c1ccc(C)cc1	5543050	JGVZHOPSTRLOHB-NBVRZTHBSA-N	266.344	3.457	50	40	CGGB	
CCOC(=O)/C(C#N)=C\Nc1ccc(C)c(Cl)c1	14796390	BWJTXHLNWVIELP-NTMALXAHSA-N	264.712	3.031	50	40	CGGB	
COc1ccccc1C(=O)N/N=C/c1cccc(Cl)c1	233987	NJXWCKFMQJKUKD-LICLKQGHSA-N	288.734	3.113	50	40	CGGB	
C/C(=N\NC(=O)c1cccc(C)c1)c1cccs1	584535	SUFXSHDDYWVNOR-RVDMUPIBSA-N	258.346	3.211	50	40	CGGB	
Cc1c(Cl)cc(Cl)cc1OCC(=O)Cl	5678014	SLBFYMMZPCNWBV-UHFFFAOYSA-N	253.512	3.446	50	40	CGGB	
Cc1cc(C)c(/C=N/NC(=O)c2ccccc2)c(C)c1	12403561	VQNGJHBAXCTKCH-WOJGMQOQSA-N	266.344	3.376	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1O)c1ccc(Cl)cc1	13966081	CUNPCJLYOVDYBT-LICLKQGHSA-N	288.734	3.200	50	40	CGGB	
Cc1cc(C)c(/C=N/NC(=O)C2[C@H]3CCCC[C@@H]23)c(C)c1	18058046	MQBFHBCFVHMOLS-BHLVXHOESA-N	284.403	3.498	50	40	CGGB	
Cc1ccccc1C(=O)N/N=C/c1sccc1C	581332	JNAZSCICQVQHJQ-OQLLNIDSSA-N	258.346	3.129	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@H](c2ccccc2F)C(C#N)=C(N)O1	551979	UTNZYWZPEDOVFK-AWEZNQCLSA-N	297.333	3.457	50	40	CGGB	
C/C(CC(C)C)=N/NC(=O)c1cn(C)c2ccccc12	4834523	HMZPOUBYKBCOJD-ATVHPVEESA-N	271.364	3.330	50	40	CGGB	
O=C(CBr)c1cc(F)cc(Br)c1	84192559	JKNRDYWQTSSXMB-UHFFFAOYSA-N	295.933	3.166	50	40	CGGB	
N#C/C(=C/c1ccc(O)cc1O)c1ccc([N+](=O)[O-])cc1	33347502	ZWIKGHGEQFYEMR-GHXNOFRVSA-N	282.255	3.070	50	40	CGGB	
COc1cccc(-c2nnc(SCCCCl)n2C)c1	228924983	LHOHVFRADSKDOS-UHFFFAOYSA-N	297.811	3.212	50	40	CGGB	
CCOP(=O)(OCC)/C(C#N)=C/c1cccn1C	1637663	QNXRWHHBECUPNM-FMIVXFBMSA-N	268.253	3.156	50	40	CGGB	
O=C(c1ccccc1)[C@H]1O[C@@]1(CCl)c1ccccc1	510007	DFVPJGHZWCBBRN-CVEARBPZSA-N	272.731	3.402	50	40	CGGB	
CC(=O)N(/N=C/c1ccccc1Cl)c1nc(C)cs1	4478109	PLTCTAGUAIKHIY-VIZOYTHASA-N	293.779	3.492	50	40	CGGB	
COc1ccc(/C=C(/C#N)c2ccc3c(c2)OCO3)cc1	409360806	FXJHVQIWFVVRDH-ZSOIEALJSA-N	279.295	3.488	50	40	CGGB	
CC(C)(C)OC(=O)Nc1nc(CBr)cs1	32916954	KBGNMMALBRNKSH-UHFFFAOYSA-N	293.186	3.385	50	40	CGGB	
Fc1ccc(CBr)c(OC(F)F)c1	38530027	IGODPIYHAUGSCK-UHFFFAOYSA-N	255.033	3.322	50	40	CGGB	
CCc1ccc(/C=N\NC(=O)Cc2ccc(F)cc2)cc1	36224050	ORDKNDGMGWSBSZ-UNOMPAQXSA-N	284.334	3.081	50	40	CGGB	
CC12COC(CCCCCCBr)(OC1)OC2	261829799	RDGLLDVLLCCYSV-UHFFFAOYSA-N	293.201	3.069	50	40	CGGB	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CSC#N	5603350	FDGPAKWUGILGAQ-SDDRHHMPSA-N	255.383	3.205	50	40	CGGB	
C/C(=N\NC(N)=O)c1ccc(Cl)c(Cl)c1Cl	6261768	BRWUUXCEQCLTIJ-LNKIKWGQSA-N	280.542	3.039	50	40	CGGB	
O=C(CCSc1ccccc1)N/N=C/c1cccs1	59473159	PYNIVVKCBMQKLR-RVDMUPIBSA-N	290.413	3.381	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@@H]2CC[C@@H]1C2)c1cc(Cl)ccc1O	102126441	CGKRQBJNWZFUNJ-NWSNBPMTSA-N	292.766	3.197	50	40	CGGB	
CCOC(=O)N/N=C/C(Br)=C/c1ccccc1	1735422	MKKMOVZWUSPEOB-VRHZNZDDSA-N	297.152	3.154	50	40	CGGB	
O=C(NN=C1CCCCC1)c1cccc2cc[nH]c12	502552	PKLLFJGUNLMYLQ-UHFFFAOYSA-N	255.321	3.218	50	40	CGGB	
N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(N)=S	1925604	DKFYBXMURFUWHQ-XNTDXEJSSA-N	294.379	3.459	50	40	CGGB	
Cc1ccsc1/C=N/NC(=O)c1ccccc1Cl	4711774	FDZIZHPPPRDURS-OVCLIPMQSA-N	278.764	3.474	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1cc(C(F)(F)F)ccc1F	62657256	VAUNUFDBLKIRHM-RXMQYKEDSA-N	269.625	3.410	50	40	CGGB	
O=[N+]([O-])c1cccc(Cl)c1N1CCC(Cl)CC1	1772715339	ZKGKIYRUBPXAOC-UHFFFAOYSA-N	275.135	3.456	50	40	CGGB	
N#C/C(=C\c1c(Cl)cccc1Cl)C(N)=S	46362	POIWBZKZTPCEJR-GQCTYLIASA-N	257.145	3.186	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/c1ccnc2ccccc12	1607531	IURRNWZGPQOKSL-LICLKQGHSA-N	271.320	3.093	50	40	CGGB	
Cc1ccc(S(=O)(=O)[C@@H]2CCCC[C@@H]2Cl)cc1	1700442	QQVGGBHICJGLHJ-QWHCGFSZSA-N	272.797	3.319	50	40	CGGB	
C[Si](C)(C)OC(=O)c1c[nH]cc1C(F)(F)F	216342912	DHMJEJRWZARJCG-UHFFFAOYSA-N	251.280	3.025	50	40	CGGB	
FC(F)(F)CNc1ccccc1OCCCl	1083811747	KVJPMZJHEONAPS-UHFFFAOYSA-N	253.651	3.278	50	40	CGGB	
O=C(CNc1ccc(F)cc1)N/N=C/C=C/c1ccccc1	1949258	KZHDLOYXECIAMJ-LIJKSJPWSA-N	297.333	3.053	50	40	CGGB	
O=C(O)c1sc(Br)cc1CBr	118219463	JSQNSMGLRNHQIG-UHFFFAOYSA-N	299.971	3.104	50	40	CGGB	
CCCCC(=O)NNc1nc(-c2ccccc2)cs1	3768000	FANPMGUPXFYECS-UHFFFAOYSA-N	275.377	3.443	50	40	CGGB	
O=C(Cl)c1ccc2c(c1)OC(F)(F)[C@](F)(Cl)O2	36458292	WHKLDALIUVQARO-MRVPVSSYSA-N	287.020	3.292	50	40	CGGB	
C[C@H]1CC[C@@H](NC(=O)NCCCl)c2ccccc21	5160637	KAASBXQELPNJHL-GXFFZTMASA-N	266.772	3.163	50	40	CGGB	
CCOC(=O)c1ccc(CBr)c(Cl)c1	165768023	MMYLSWWUUOOTSK-UHFFFAOYSA-N	277.545	3.412	50	40	CGGB	
CC(/C=C/c1ccco1)=N\NC(=O)c1ccccc1	5289341	UENCYFQPDSLHEZ-HMSDUJDUSA-N	254.289	3.099	50	40	CGGB	
CCCc1cc(NC(=O)CCl)n(-c2ccccc2)n1	2656615	JFZBHJLHWLTYRN-UHFFFAOYSA-N	277.755	3.002	50	40	CGGB	
CCCOc1ccc(C(=O)N/N=C/C=C/c2ccco2)cc1	2754533	HOXMUEXYBMXBER-DXVNTNFESA-N	298.342	3.497	50	40	CGGB	
Cc1occc1C(=O)N/N=C/C1=CC[C@H]2C[C@H]1C2(C)C	103389127	IXCOAWDXHXTHKQ-ZWSCYVBNSA-N	272.348	3.296	50	40	CGGB	
Cn1cc(/C=N/NC(=O)c2ccc(F)cc2)c2ccccc21	4748242	DOJBZMVYAYEJAC-VXLYETTFSA-N	295.317	3.081	50	40	CGGB	
CCN(C(=O)CCl)c1ccc(C(F)(F)F)cc1	199758633	YTIUAIUHUSWAGD-UHFFFAOYSA-N	265.662	3.297	50	40	CGGB	
OC[C@H](OC/C=C/CCl)c1ccc(Cl)cc1	1579104	LPANEPBTPPCUPJ-ISUDXETCSA-N	261.148	3.185	50	40	CGGB	
Cn1cc(C(=O)N/N=C/c2ccc(F)cc2)c2ccccc21	1296342	CNFMZMNMGGOIJJ-VXLYETTFSA-N	295.317	3.081	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1	1450779	IIJJKCXGBNLSEJ-RVDMUPIBSA-N	268.360	3.351	50	40	CGGB	
C[C@H]1C[C@H](C)CN(c2ccccc2NC(=O)CCl)C1	8701861	AUZKLXXUJVNMAX-RYUDHWBXSA-N	280.799	3.346	50	40	CGGB	
CN(Cc1cccc(Cl)c1Cl)C(=O)CCl	37496092	BYIDKNQEKTXQTJ-UHFFFAOYSA-N	266.555	3.191	50	40	CGGB	
O=C(COc1cccc(C(=O)Cl)c1)Nc1ccccc1	70461258	FISARPQMHUWDOC-UHFFFAOYSA-N	289.718	3.083	50	40	CGGB	
CC(C)Oc1ccccc1/C=C(\C#N)C(=O)NC1CCCC1	2769280	MWQFBEIJTPTWIQ-RVDMUPIBSA-N	298.386	3.440	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/c1ccc(Cl)c([N+](=O)[O-])c1	3574722	KGYLCQVDVOGHIU-VGOFMYFVSA-N	299.714	3.107	50	40	CGGB	
COc1cc(C)ccc1/C(C)=N/NC(=O)c1ccccc1C	17678856	OOUXQEBKFGFVQO-XMHGGMMESA-N	296.370	3.466	50	40	CGGB	
CCNC(NCC)=C(C#N)c1nc(-c2ccccc2)cs1	97103262	BJMZHGDQMJJOHY-UHFFFAOYSA-N	298.415	3.221	50	40	CGGB	
Oc1cccc(OC[C@@H](Br)C(F)(F)F)c1	1083810947	ARJRYAQTNMVQNA-MRVPVSSYSA-N	285.059	3.097	50	40	CGGB	
CC(C)CCOC(=O)[C@](C)(O)[C@@H](Cl)c1ccccc1	1734171	IUSYUECDBOEUSX-DZGCQCFKSA-N	284.783	3.307	50	40	CGGB	
CC(C)COc1ccc(/C=C(/C#N)C(=O)NC(C)C)cc1	106586570	WOYSEFSNHJMCCI-DHDCSXOGSA-N	286.375	3.153	50	40	CGGB	
Cc1csc(/C(C#N)=C/c2cnn(-c3ccccc3)n2)n1	12851140	HBXPNLOWECPEGW-KPKJPENVSA-N	293.355	3.096	50	40	CGGB	
N#C/C(=C\c1ccc(C(=O)O)cc1)c1nc2ccccc2[nH]1	3946923	CJFLKEBFPOGCOG-UKTHLTGXSA-N	289.294	3.325	50	40	CGGB	
N#C/C(=C/c1ccco1)C(=O)NCc1ccc(Cl)cc1	17009721	MVBMYERIQDTUDG-WQLSENKSSA-N	286.718	3.156	50	40	CGGB	
N#C[C@@H](C(=O)CCl)c1nc(-c2cccs2)cs1	4205275	CPMRGZMLKDGEQO-ZETCQYMHSA-N	282.777	3.287	50	40	CGGB	
CC[N+](CC)(CC)C[C@@H](Br)C(F)(F)F	1083813013	QXASCPONKCRMIO-MRVPVSSYSA-N	277.148	3.189	50	40	CGGB	
N#CC(C#N)=Cc1ccc(Oc2ccccc2[N+](=O)[O-])o1	5717628	CFAMOKLIMZXATA-UHFFFAOYSA-N	281.227	3.411	50	40	CGGB	
COC(=O)c1cc(Cl)ccc1C(=O)CCCCl	575361714	JEKVWMGOOHILEK-UHFFFAOYSA-N	275.131	3.328	50	40	CGGB	
O=C(O)[C@@H](Br)Cc1cccc2ccccc12	107843459	SWSAEAOPLWUBFM-LBPRGKRZSA-N	279.133	3.230	50	40	CGGB	
Cn1cccc1CNC(=O)CCCC[C@@H]1CCSS1	75354379	XWJRNXXXTNIWMG-CYBMUJFWSA-N	298.477	3.355	50	40	CGGB	
Cc1csc(/C(C#N)=C\c2ccc([N+](=O)[O-])cc2)n1	96843799	PLJHQOJALYDRKQ-WDZFZDKYSA-N	271.301	3.424	50	40	CGGB	
O=C(CCl)NC1c2ccccc2-c2ccccc21	12505004	MSLPLDMMXIGXNL-UHFFFAOYSA-N	257.720	3.111	50	40	CGGB	
CC(=O)c1ccc(OC(F)(F)[C@H](F)Cl)cc1	2540204	IOJWUGVGRMMRBU-VIFPVBQESA-N	252.619	3.395	50	40	CGGB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)c1ccccn1)C2	100923120	LRSWUXKDZHBMOT-IRBXXKFKSA-N	271.364	3.014	50	40	CGGB	
CC[C@H](C)n1cc(/C=N/NC(C)=O)c2ccccc21	409014237	WRQUQSQWCSXQAD-UJFYRASASA-N	257.337	3.082	50	40	CGGB	
O=C(N/N=C1/Nc2cccc3cccc1c23)c1ccccc1	5998910	SJAKLHOREBLCGS-UHFFFAOYSA-N	287.322	3.357	50	40	CGGB	
CC(C)(C)C1CCC(=NNC(=O)c2cccnc2)CC1	5900930	HCICOIWJRYBSOL-UHFFFAOYSA-N	273.380	3.404	50	40	CGGB	
CC[C@@H](C)/C(C)=N/NC(=O)c1cccc2cccnc12	95957191	OPCYMZLGPVFLGL-UCXYNXEWSA-N	269.348	3.387	50	40	CGGB	
COc1ccc(-c2nnc(SCCCCl)n2C)cc1	228977732	YXVAREMWODSSFG-UHFFFAOYSA-N	297.811	3.212	50	40	CGGB	
Cc1cc(C)n(-c2ccc(CBr)cc2)n1	12370828	RHOBMGYKCJRQTA-UHFFFAOYSA-N	265.154	3.384	50	40	CGGB	
Cc1cc(C)cc(O[C@H](C)C(=O)N/N=C/CC(C)C)c1	5535155	SBKBUULMXGOCAV-BYNSURFDSA-N	276.380	3.219	50	40	CGGB	
O=C(CCCl)N(c1nccs1)C1CCCCC1	3306569	OTLQDJJLNNGMFU-UHFFFAOYSA-N	272.801	3.438	50	40	CGGB	
O=C(CCl)NCC[C@@H](c1ccc(F)cc1)c1ccco1	4365622	TUHNXSPZHLKALX-ZDUSSCGKSA-N	295.741	3.296	50	40	CGGB	
Cc1cc(O)ccc1N(CC1CCCC1)C(=O)CCl	199757807	QYATXJNJKDBJSA-UHFFFAOYSA-N	281.783	3.463	50	40	CGGB	
C/C(=N\NC(=O)[C@@H](C)Nc1ccccc1)c1ccc(F)cc1	5587027	LOXBYUQQHCZVJC-HMHKGCENSA-N	299.349	3.167	50	40	CGGB	
Cc1cc(C(=O)CCl)c(C)n1-c1ccc(C#N)cc1	36905455	FSUYVICJOLYXMP-UHFFFAOYSA-N	272.735	3.387	50	40	CGGB	
N#CC(C(=O)NCCc1ccccc1)=C1CCCCC1	5603016	JMOCDOPIWNPURU-UHFFFAOYSA-N	268.360	3.130	50	40	CGGB	
Cc1ccc(NC(=O)[C@@H](C)Cl)c(Br)c1	12504915	HCJFYXYWZOBDMY-SSDOTTSWSA-N	276.561	3.323	50	40	CGGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccc([N+](=O)[O-])o2)c1	408744989	OOAVLMITJLRAAQ-FLIBITNWSA-N	297.270	3.042	50	40	CGGB	
Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)Cl)O2	95704883	NEBWOGJXEBJDJD-AWEZNQCLSA-N	268.740	3.167	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccco2)cc1C	16157407	LYGIDIUKTKUJNB-LCYFTJDESA-N	266.300	3.442	50	40	CGGB	
O=C1O[C@@H](CBr)CN1c1ccc(Cl)cc1	59903990	LLLOCFSPYKDCOM-VIFPVBQESA-N	290.544	3.060	50	40	CGGB	
CC(C)c1[nH]nc2c1[C@H]([C@H]1C=CCCC1)C(C#N)=C(N)O2	13635923	HZGFNBZQOYQPBT-CMPLNLGQSA-N	284.363	3.059	50	40	CGGB	
CC(C)N(C(=O)CCl)[C@@H](C)c1ccc(F)cc1	79418764	ZFIHXFGLHQDAOH-JTQLQIEISA-N	257.736	3.363	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@H]2CC[C@H]1C2)c1c[nH]c2ccccc12	102590447	MPCFNUBUCZFVAW-IUFVFQBDSA-N	281.359	3.320	50	40	CGGB	
CCC/C(=N/NC(=O)c1ccncc1)c1ccccc1	12403876	GYCWSEXBZWCIOY-SDXDJHTJSA-N	267.332	3.016	50	40	CGGB	
CCOc1ccc(C(=O)N/N=C/c2ccc(CC)o2)cc1	20764463	RKXSZNCFXLAVNO-GZTJUZNOSA-N	286.331	3.005	50	40	CGGB	
CC(C)(C)C(=O)Cn1c(NCCCl)nc2ccccc21	4725903	QWNDUZBVNKLUTM-UHFFFAOYSA-N	293.798	3.302	50	40	CGGB	
O=C(CCl)NCCOc1ccccc1-c1ccccc1	41677180	HLKWUFVVZYTEIG-UHFFFAOYSA-N	289.762	3.087	50	40	CGGB	
BrCc1nc2ccc(Br)cc2[nH]1	307003242	ITIWCXOSHYKVIQ-UHFFFAOYSA-N	289.958	3.220	50	40	CGGB	
O=C(NN=C1c2ccccc2-c2ccccc21)C(F)(F)F	1583580	FDNNGZWXKZYIBY-UHFFFAOYSA-N	290.244	3.098	50	40	CGGB	
O=C1c2ccccc2C(=O)N1Cc1ccc(CCl)s1	1616203	NBKDKJZMDRQMHJ-UHFFFAOYSA-N	291.759	3.283	50	40	CGGB	
C[C@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(F)cc1	6455752	BFIROOYMHLPYQG-FWIJXGJZSA-N	286.350	3.428	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2cccc3ccccc23)cn1	354680	ZAGOPJKALOXLFX-UDWIEESQSA-N	289.338	3.307	50	40	CGGB	
CCOc1ccc(/C=C(/C#N)C(=O)N(C)C)c2ccccc12	408852929	JSLHGSAOMJOFLW-KAMYIIQDSA-N	294.354	3.234	50	40	CGGB	
Cc1cccc2sc(NNC(=O)c3ccccc3)nc12	4121286	CKUHPGXYFLQGCN-UHFFFAOYSA-N	283.356	3.362	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2ccccc2Cl)s1	112756	NIACNAIIJUJECF-OVCLIPMQSA-N	278.764	3.474	50	40	CGGB	
CC(C)=CCCC1=CC[C@H](/C=N/NC(N)=O)[C@@H](C)C1	4184332	BRIABSSIEDQPDE-RTXBOSROSA-N	263.385	3.359	50	40	CGGB	
O=C(CCl)CC1CCN(Cc2ccccc2)CC1	199537874	KXZSBLVAKYJQIO-UHFFFAOYSA-N	265.784	3.097	50	40	CGGB	
O=C(Cl)c1cnc2cc(C(F)(F)F)ccc2c1O	98213521	LGOJPRTUKCSZLM-UHFFFAOYSA-N	275.613	3.338	50	40	CGGB	
O=C(N/N=C/c1cccc(Cl)c1)Nc1ccccc1	498199	IAODZYLNQSKBJC-MHWRWJLKSA-N	273.723	3.496	50	40	CGGB	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccco1	486749	XUCMOWNMEDBNDK-LDADJPATSA-N	278.311	3.126	50	40	CGGB	
N#CC1=C(N)C(C#N)(C#N)C2(CCCC2)[C@H]2CCCC=C12	493860	ZHXVHOUCDXBXLH-AWEZNQCLSA-N	278.359	3.057	50	40	CGGB	
C[C@H]1CCCC/C1=N/NC(=O)c1ccc(Br)o1	101087807	AUVLTJAUEVBJGZ-DAPVSWSBSA-N	299.168	3.338	50	40	CGGB	
C[C@H](c1ccco1)N(C(=O)CCl)c1ccccn1	12504576	FGGSEWIDQFALHM-SNVBAGLBSA-N	264.712	3.008	50	40	CGGB	
CC(C)(C)C1CCC(=NNC(=O)CN2CCCCC2)CC1	408867899	MLDPDIJQJHVANS-UHFFFAOYSA-N	293.455	3.181	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1cccc(OC(F)(F)F)c1	76291370	AZHDVDXWRLOFJB-POHAHGRESA-N	285.221	3.055	50	40	CGGB	
O[C@@](CCl)(c1ccccc1)C(F)(F)C(F)(F)F	44076452	XCSPJJHZCFTFQN-QMMMGPOBSA-N	274.616	3.311	50	40	CGGB	
FC(F)(F)CNc1ccc(OCCCl)cc1	1083811717	HTSTWBSRMORETN-UHFFFAOYSA-N	253.651	3.278	50	40	CGGB	
C[C@@H]1CC[C@H](NC(=O)NCCCl)c2ccccc21	5160631	KAASBXQELPNJHL-MFKMUULPSA-N	266.772	3.163	50	40	CGGB	
C/C(=N/NC(=O)[C@@H](C)Nc1ccccc1)c1ccc(F)cc1	15931041	LOXBYUQQHCZVJC-UAAGNOOKSA-N	299.349	3.167	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccc(F)cc1	5494606	DFDBIXCFGJMKRG-MHENUPEQSA-N	296.345	3.470	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@@]1(C)c1ccccc1)c1ccco1	13152512	VZYOBQFLSDJXHD-UUFXGUJGSA-N	282.343	3.098	50	40	CGGB	
CC(C)c1ccc(Nc2nc(N)nc(CCl)n2)cc1	18037321	NRERZNGUQRHAPZ-UHFFFAOYSA-N	277.759	3.060	50	40	CGGB	
C#CCOc1ccc(/C=C(\C#N)c2ccccn2)cc1	96311141	SJLGUHQYZBCSFM-NTCAYCPXSA-N	260.296	3.158	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C\c1ccnc2ccccc12	31792572	IURRNWZGPQOKSL-YVLHZVERSA-N	271.320	3.093	50	40	CGGB	
Cc1ccc(N(C(=O)CCl)n2c(C)ccc2C)cc1	59549667	LCTISCFFUWRSLR-UHFFFAOYSA-N	276.767	3.448	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2nccs2)s1	5070329	URAQIMPKFDERKG-RMKNXTFCSA-N	275.358	3.059	50	40	CGGB	
N#C/C(=C/c1cccnc1)c1nc2c(s1)CCCC2	5571769	WFALTGPYAOHJFZ-WQLSENKSSA-N	267.357	3.481	50	40	CGGB	
CSc1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1	33443706	LHMKDGSTDRZAKK-YVLHZVERSA-N	288.347	3.312	50	40	CGGB	
COc1ccc(NC(=O)N(CCCl)CCCl)cc1	1688186	BTHSVAKCUJULGD-UHFFFAOYSA-N	291.178	3.007	50	40	CGGB	
CN(C)C(/C=C/Nc1ccc(Cl)cc1)=C(C#N)C#N	100913209	SDRVVXWKQIZVBR-BQYQJAHWSA-N	272.739	3.128	50	40	CGGB	
COc1ccccc1/C=C(/C#N)c1ccc(C(=O)O)cc1	408541469	GKQFUTPXLHOEJV-GDNBJRDFSA-N	279.295	3.458	50	40	CGGB	
COc1cc(/C=C(\C#N)C(=O)n2nc(C)cc2C)ccc1C	408976777	GKSXNKJAECIJNQ-OVCLIPMQSA-N	295.342	3.064	50	40	CGGB	
ClCCc1ncc2cc(Br)ccc2n1	306657505	MWKRVMUNIHCFFH-UHFFFAOYSA-N	271.545	3.174	50	40	CGGB	
N#CC(NC(=O)[C@@H]1C[C@@H]1c1ccccc1)=C(Cl)Cl	96346643	HOICVKVTGYWNTL-NXEZZACHSA-N	281.142	3.077	50	40	CGGB	
O=C(Nc1ccncc1)c1ccccc1CBr	21984882	CEOUABGMRRDXOF-UHFFFAOYSA-N	291.148	3.229	50	40	CGGB	
COc1ccc(C(=O)N/N=C(/c2ccccc2)C(C)C)cc1	5380196	PVDUDFFFDNJGHF-HTXNQAPBSA-N	296.370	3.485	50	40	CGGB	
CCOC(=O)c1cccc(C(=O)CCCCCl)c1	575362421	ZPDGTSHMALZETD-UHFFFAOYSA-N	268.740	3.455	50	40	CGGB	
C[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/c1ccc(F)cc1	239246	ARKQPFCUHVXHMV-QUYNDJIQSA-N	274.339	3.102	50	40	CGGB	
CCCCCCCCOc1ccccc1C(=O)NN	68569049	IARCUHXRKMNBMK-UHFFFAOYSA-N	264.369	3.029	50	40	CGGB	
FC(F)Oc1ccc(-c2noc(CCl)n2)cc1	72206798	WVKAFCNOZLQHRT-UHFFFAOYSA-N	260.627	3.077	50	40	CGGB	
CCc1ccc(NC(=O)c2nnc(CCl)s2)cc1	32627461	IGHYJZJMLYBGKS-UHFFFAOYSA-N	281.768	3.092	50	40	CGGB	
O=CC1=C(Cl)c2cccc(Br)c2C1	236027877	NAJKDDZPZCHIGO-UHFFFAOYSA-N	257.514	3.154	50	40	CGGB	
O=C(N/N=C\c1ccco1)Nc1cccc(Cl)c1	5174347	NGVXMSPIQNGWFB-ZSOIEALJSA-N	263.684	3.089	50	40	CGGB	
Cc1ccsc1/C=N/NC(=O)c1ccc(Cl)cc1	259450	DDKZBRJYQXBVRZ-OVCLIPMQSA-N	278.764	3.474	50	40	CGGB	
O=C(N/N=C/c1cccs1)c1csc2c1CCCC2	2767843	WBPKVCSAQFCXHD-OVCLIPMQSA-N	290.413	3.452	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/[C@@H]2CC=CCC2)c(C)c1	6052771	RKARFPLKCJCMAJ-SWEABUAFSA-N	256.349	3.375	50	40	CGGB	
COc1cc(/C=C(\C#N)C(=O)C(C)C)cc(Cl)c1O	97152357	OSGKQIBKWMPUIL-ONNFQVAWSA-N	279.723	3.186	50	40	CGGB	
CC[C@H](c1ccccc1)N(C(=O)CCl)C1CC1	79418728	LYQJRCWWEGZTOB-CYBMUJFWSA-N	251.757	3.368	50	40	CGGB	
O=C(OCc1ccccc1)N1CC[C@H](CBr)C1	79436593	ZLMUAHPVUGYWKX-GFCCVEGCSA-N	298.180	3.040	50	40	CGGB	
O=C(N/N=C\c1c(O)ccc2ccccc12)c1cccs1	16525819	GDIIDJFJQPVPOO-YVLHZVERSA-N	296.351	3.371	50	40	CGGB	
COc1ccc2c(c1)CCC/C2=N\NC(=O)c1ccoc1C	261739	QOPHQPYRPJVOFT-FBMGVBCBSA-N	298.342	3.067	50	40	CGGB	
O=C1OC(=O)[C@@]23CCCC[C@]12CC=C1CCCC[C@H]13	104285208	ISHHSFXBLIFMIK-KCXAZCMYSA-N	260.333	3.137	50	40	CGGB	
Br[C@H]1[C@@H]2CC[C@H]1N(Cc1ccccc1)C2	79030507	IOFSXPYIRVBNDN-UPJWGTAASA-N	266.182	3.044	50	40	CGGB	
COc1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1	61823	BPSUULGZQYRGDE-LICLKQGHSA-N	288.734	3.113	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@H]2CC[C@@H]1C2)c1cc(Cl)ccc1O	4156311	CGKRQBJNWZFUNJ-KJIUFUOESA-N	292.766	3.197	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)N[C@H]2CCCC[C@@H]2C)o1	4544416	WXSNIXZSJPSWLS-WTZCXMFDSA-N	272.348	3.190	50	40	CGGB	
N#C/C(=C/c1ccc2c(c1)OCO2)C(=O)c1ccccc1	5810736	FXLUHVPJUVHQOR-ZSOIEALJSA-N	277.279	3.205	50	40	CGGB	
CCCCC(=O)N/N=C1\C[C@@H](C)Cc2cc(OC)ccc21	4905915	SMXKTQGCBGBIIV-FRTIYWTKSA-N	288.391	3.288	50	40	CGGB	
C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)c2cccnc2)C1	104228451	WTKJNFMFGQQAGY-VLFBTDHHSA-N	269.348	3.100	50	40	CGGB	
Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(N(C)C)o1	6861071	CWXLQXKXMTYCOH-JLHYYAGUSA-N	295.342	3.200	50	40	CGGB	
CCOC(=O)[C@@]12CC[C@](C)([C@H]1Br)C2(C)C	225515894	PVVFCCWEDBKAKD-GGZOMVNGSA-N	275.186	3.139	50	40	CGGB	
CC1=CC(=C(C#N)C#N)C=C(C)N1Cc1ccccn1	73559	QWWAWOIIQUKEFD-UHFFFAOYSA-N	262.316	3.049	50	40	CGGB	
O=CC1=C(Cl)Cc2ccc(Br)cc2C1	1857793593	WQLNARHXUVMWCT-UHFFFAOYSA-N	271.541	3.240	50	40	CGGB	
Cc1ccc2nc(C)c(C(=O)NN=C3CCCCC3)n2c1	59444066	INENXILRXLKKEZ-UHFFFAOYSA-N	284.363	3.001	50	40	CGGB	
CC(C)(C)OC(=O)NNC(=O)c1cccc2ccccc12	9364050	VOTMCVJUZGNUGH-UHFFFAOYSA-N	286.331	3.009	50	40	CGGB	
N#C/C(=C\c1cccc(OCc2ccccc2)c1)C(N)=S	1925606	SBVSENSBKQOWIK-OQLLNIDSSA-N	294.379	3.459	50	40	CGGB	
CC(C)(C)c1ccc(/C=N/NC(=O)c2ccncc2)cc1	255524	JWVZAJFJHQBYNW-XDHOZWIPSA-N	281.359	3.143	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@H]2C)cc1	6899390	AJXKMKLQFWNJBG-FINCRHPDSA-N	298.386	3.297	50	40	CGGB	
CC(C)Oc1cccc(/C=N\NC(=O)c2cccs2)c1	28632655	HOZZRUJRFLHOCY-YBEGLDIGSA-N	288.372	3.299	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1cc(C)n(C(C)C)c1C	8205395	INFVWSIJGBLMME-RIYZIHGNSA-N	260.337	3.156	50	40	CGGB	
O=C(OCc1ccccc1)N1CCC[C@@H](CCl)C1	79436582	ABGTXDVLMZYJHR-ZDUSSCGKSA-N	267.756	3.274	50	40	CGGB	
CCCCOc1ccccc1NC(=O)CBr	35605091	OBRMQKNDBZQRAF-UHFFFAOYSA-N	286.169	3.199	50	40	CGGB	
CCOc1cc(Cl)c(C(=O)Cl)cc1[N+](=O)[O-]	225726506	XKWNFZJIMYDCJV-UHFFFAOYSA-N	264.064	3.026	50	40	CGGB	
CC(C)(CI)C(F)(F)F	1083807066	XVRFRUNBIBOLPT-UHFFFAOYSA-N	252.017	3.010	50	40	CGGB	
CCC/C(=N\NC(=O)c1cccnc1)c1ccc(OC)cc1	16611438	LQRIKYSRWAKGTL-KNTRCKAVSA-N	297.358	3.024	50	40	CGGB	
COC(=O)[C@H](Cl)c1c(Cl)cccc1Cl	50977694	BJFTXKVCMGIKEA-MRVPVSSYSA-N	253.512	3.446	50	40	CGGB	
Nc1nc(CCl)nc2oc(-c3ccccc3)cc12	12505992	RLFHAURLPMNBRT-UHFFFAOYSA-N	259.696	3.211	50	40	CGGB	
CCOC(=O)NN=C/C(Br)=C/c1ccccc1	257352647	MKKMOVZWUSPEOB-VZXFJKNOSA-N	297.152	3.154	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)[C@H]2[C@H]3CCCC[C@]23C)cc1	100179800	MZHFINMCAOYROK-JFALAVHASA-N	270.376	3.271	50	40	CGGB	
CCC(=O)Nc1ccc(C(=O)N/N=C(\C)C(C)(C)C)cc1	588256	JLYOTBRPCGRVFE-WOJGMQOQSA-N	289.379	3.187	50	40	CGGB	
CCCCOc1ccc(CNC(=O)CCCl)cc1	3159011	LFUGXMSISOUWGQ-UHFFFAOYSA-N	269.772	3.111	50	40	CGGB	
N#CCCn1cc(C=C(C#N)C#N)c(-c2ccc(F)cc2)n1	3170536	AKXMWLNCOMIAQB-UHFFFAOYSA-N	291.289	3.033	50	40	CGGB	
C[C@](F)(Br)[C@H](Br)C(F)(F)F	71790161	PIYSTBVKCZROID-STHAYSLISA-N	287.876	3.393	50	40	CGGB	
CN(Cc1c(Cl)cccc1Cl)C(=O)CCl	41697704	JKKNAMAAKRCORH-UHFFFAOYSA-N	266.555	3.191	50	40	CGGB	
S=C=Nc1cc(Br)cnc1Br	237968427	ONABEDWHRYVFLY-UHFFFAOYSA-N	293.971	3.341	50	40	CGGB	
O=C(C1CC1)[C@@H](Br)c1cccc(F)c1	71974187	ZHVUFLFRLOORRQ-JTQLQIEISA-N	257.102	3.241	50	40	CGGB	in-vitro
CC(C)=C1CC[C@@H](C)C/C1=N\NC(=O)c1ccncc1	17315942	PILFNOXHJIGAJR-JIUKNFRESA-N	271.364	3.324	50	40	CGGB	
CCOP(=O)(OCC)/C(C#N)=C/c1ccco1	1628709	RFSBJTNVKBBVCS-DHZHZOJOSA-N	255.210	3.410	50	40	CGGB	
CCCCCOC(=O)[C@](C)(O)[C@H](Cl)c1ccccc1	1734161	ZQENDPKDDMWNDC-UKRRQHHQSA-N	284.783	3.451	50	40	CGGB	
N#CC1=C(N)OC2=C(CCCC2)[C@@H]1c1cccc(F)c1	2360726	KAKDBVHYRLKMAU-HNNXBMFYSA-N	270.307	3.461	50	40	CGGB	
C[C@H]1CCC/C(=N\NC(=O)COc2ccccc2Cl)C1	4965395	XSDWOEPZVJMBBV-GBTTUNCCSA-N	294.782	3.401	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccccc2O)cc1Cl	6033694	VTXGNSXGYIYNJO-RQZCQDPDSA-N	288.734	3.118	50	40	CGGB	
COc1ccc(C(=O)N/N=C(\C)CCc2ccccc2)cc1	8228812	KKHKJXONBGEYCY-XMHGGMMESA-N	296.370	3.434	50	40	CGGB	
Cc1ccc(NC(=O)NNc2nc3ccccc3[nH]2)cc1	16500415	ZZMIPTSRZQYMFO-UHFFFAOYSA-N	281.319	3.020	50	40	CGGB	
COc1ccccc1C(=O)N/N=C/c1ccc(Cl)cc1	3020612	ADHJEAUVPSIMJX-LICLKQGHSA-N	288.734	3.113	50	40	CGGB	
CC/C(=N/NC(=O)C1[C@H]2CCCC[C@H]12)c1ccc(O)cc1	100513107	BZWAQTKHDZAZRU-LSZNUSBGSA-N	286.375	3.059	50	40	CGGB	
CCC[C@H](Br)C(=O)c1ccc(O)cc1	21994137	XUEHFPYMCBCVNF-JTQLQIEISA-N	257.127	3.139	50	40	CGGB	
O=C(N/N=C/c1cccs1)[C@@H]1C[C@H]1c1ccccc1	1445395	HRCBXACBJFTMIL-ORDDCKFQSA-N	270.357	3.002	50	40	CGGB	
O=C(CCl)Nc1cccc(OC(F)(F)C(F)F)c1	2149725	IFFVCNPEHSFJCJ-UHFFFAOYSA-N	285.624	3.101	50	40	CGGB	
CCc1cc(CC)c(CCl)c(CC)c1/C=N/NC(N)=O	322024	XIIKUYUOIHEDAI-GIJQJNRQSA-N	295.814	3.115	50	40	CGGB	
CCOc1cccc(C2C(C#N)=C(C)NC(C)=C2C#N)c1O	19681225	HFWDKLDOKOCURF-UHFFFAOYSA-N	295.342	3.073	50	40	CGGB	
C/C(=N\NC(=O)c1cccc(Cl)c1)c1ccccc1	5370395	PKFIFWLIXFGBKE-GZTJUZNOSA-N	272.735	3.494	50	40	CGGB	
Cc1cccc(/C=N/NC(=O)c2ccccc2Cl)c1	46175	QWEWVYSLLKVMGL-LICLKQGHSA-N	272.735	3.412	50	40	CGGB	
Cc1ccc2[nH]c(/C(C#N)=C/c3cccn3C)nc2c1	9263426	SSDZJNVATTUFFM-FMIVXFBMSA-N	262.316	3.274	50	40	CGGB	
N#C/C(=C\c1c(F)cccc1Cl)C(=O)N1CCCC1	192556070	PZOSSISYAYFCHU-CSKARUKUSA-N	278.714	3.008	50	40	CGGB	
Fc1cc2nc(CCl)oc2cc1Br	604221618	MFGNYIMILQHKSU-UHFFFAOYSA-N	264.481	3.468	50	40	CGGB	
O=C(N/N=C/[C@H]1CC=CCC1)[C@@H]1C[C@H]1c1ccccc1	5947708	UOAUDCHYSWQHCD-FTHMWEOKSA-N	268.360	3.248	50	40	CGGB	
C[C@@H](SCc1ccccc1)C(=O)NN=C1CCCC1	20248106	RBVDVALFMUPMPN-GFCCVEGCSA-N	276.405	3.355	50	40	CGGB	
Cc1ccc(C(=O)N/N=C2/C[C@H]3CC[C@H]2C3)cc1C	103622014	QSIOOSCBYCZDEN-TWWIOWFMSA-N	256.349	3.209	50	40	CGGB	
Cc1nc(-c2ccc3c(c2)CCN3C(=O)CCl)cs1	12504955	HCYKAKLBUXPOIM-UHFFFAOYSA-N	292.791	3.246	50	40	CGGB	
Cc1ccc(Sc2ccc(/C=N/NC(N)=O)cc2)cc1	27315528	QKHHNTODWRRCQH-LICLKQGHSA-N	285.372	3.148	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2cc(C)n(C)c2C)cc1	408768038	SHKHUNQDBOYZGD-YBEGLDIGSA-N	293.370	3.496	50	40	CGGB	
COc1cc(F)c(C(=O)C(C)(C)CCl)cc1F	575361824	KWPVXNZBQFQNHX-UHFFFAOYSA-N	262.683	3.421	50	40	CGGB	
FC(F)(F)/C(Cl)=C/CI	71609465	RHUXYOMKUAHFKU-IWQZZHSRSA-N	270.419	3.106	50	40	CGGB	
CC1=C[C@H](C)C2(COC(CBr)OC2)[C@@H](C)C1	5447501	QHTOBVTUAAGHMD-ZSVAQUKISA-N	289.213	3.363	50	40	CGGB	
CC(/C=C\c1ccccc1)=N\NC(=O)c1ccc(O)cc1	17140923	YKQCDDLJUCRNPX-NVQDTVFLSA-N	280.327	3.211	50	40	CGGB	
CC[C@@H]1C[C@@H]2CCC[C@](NC(=O)[C@@H](C)Cl)(C2)C1	165863530	OCXWIIXCVMUXFX-NRWUCQMLSA-N	257.805	3.479	50	40	CGGB	
N#C/C(=C/c1ccc(C(=O)O)cc1)c1ccc(C(=O)O)cc1	33668795	LPUPEZMAZAMZOV-DHDCSXOGSA-N	293.278	3.147	50	40	CGGB	
CCCCCCC(=O)N/N=C/c1cccc([N+](=O)[O-])c1	1956822	OPQCPHYWFOIHLX-RVDMUPIBSA-N	277.324	3.015	50	40	CGGB	
CCOc1cc(/C=C(\C#N)C(=O)C(C)C)ccc1OC	40549606	IWVNMDYCGORAGM-MDWZMJQESA-N	273.332	3.226	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)NCCc2ccccc2)s1	2759671	DHAHKNYZJFVXIC-RVDMUPIBSA-N	296.395	3.322	50	40	CGGB	
C=CCOc1cccc(/C=N/NC(=O)c2cccc(C)c2)c1	59417818	OJAHCAJKOJDIGT-CPNJWEJPSA-N	294.354	3.324	50	40	CGGB	
COc1cc2nc(CCl)nc(Cl)c2cc1OC	38540024	VRNREQVLKZEOQC-UHFFFAOYSA-N	273.119	3.039	50	40	CGGB	
COc1cc2ccccc2cc1C(=O)N/N=C/c1ccoc1	33714816	AIOMFPMMKLDZKA-VCHYOVAHSA-N	294.310	3.205	50	40	CGGB	
O=C(CCl)Nc1cc(-c2ccc(Cl)cc2)no1	196274957	HPDVFIJTBBPIRP-UHFFFAOYSA-N	271.103	3.172	50	40	CGGB	
O=NN(CCCl)C(=O)c1cccc(C(F)(F)F)c1	5045763	JHTMXPLSEXXTBJ-UHFFFAOYSA-N	280.633	3.068	50	40	CGGB	
Cc1cccc(C)c1NC(=O)N(CCCl)N=O	4919299	ZOHKEOXYIXHHCJ-UHFFFAOYSA-N	255.705	3.058	50	40	CGGB	
Cc1ccsc1/C=N/NC(=O)CSc1ccccc1	58915725	DPBORRPNIMNFSB-OQLLNIDSSA-N	290.413	3.299	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)CSCc2ccccc2)cc1	20248266	LNBSXTVMJNWHEB-WOJGMQOQSA-N	298.411	3.379	50	40	CGGB	
CCOc1ccccc1/C=C(\C#N)C(=O)NC1CCCC1	4672808	RXMCYJITAOJBGH-SDNWHVSQSA-N	284.359	3.051	50	40	CGGB	
CCCCCOc1ccc(/C=N/NC(=O)OCC)cc1	7948770	YKCQFASSTYZRHE-FOWTUZBSSA-N	278.352	3.336	50	40	CGGB	
N#C/C(=C\c1ccccc1)C(=O)Oc1ccccc1C=O	408755014	XSYOWEHTRZANNH-XNTDXEJSSA-N	277.279	3.012	50	40	CGGB	
Cc1nc(C(=O)Cl)c(C(=O)c2ccccc2)s1	40537719	DJDSVWRUIXGSTM-UHFFFAOYSA-N	265.721	3.062	50	40	CGGB	
O=C(CNc1ccccc1)NN=C1C2CC3CC(C2)CC1C3	6297483	IKAPATHKUUGEKL-UHFFFAOYSA-N	297.402	3.027	50	40	CGGB	
Cc1cc(C(=O)NN=C(CCl)CCl)ccc1Cl	409179819	VKIAGXVIHXVOBH-UHFFFAOYSA-N	293.581	3.212	50	40	CGGB	
Cc1ccc(/C=C/C(=O)N/N=C/c2ccc(F)cc2)cc1	409064423	CJUXJOWXNHTWLV-GGNBMFIYSA-N	282.318	3.298	50	40	CGGB	
COc1ccc2[nH]cc(CCBr)c2c1	38256242	WBDAYIPVARSWMX-UHFFFAOYSA-N	254.127	3.114	50	40	CGGB	
CCN(CC)C(=O)/C(C#N)=C/c1ccc(OC(F)F)cc1	3179716	CBJGBDWWZXXEJN-FMIVXFBMSA-N	294.301	3.063	50	40	CGGB	
C[C@H]1CC[C@H](NC(=O)NCCCl)c2ccccc21	5160633	KAASBXQELPNJHL-GWCFXTLKSA-N	266.772	3.163	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)o1)c1ccc(Cl)cc1	13957516	UBWZLMGAGUMCHN-MHWRWJLKSA-N	276.723	3.395	50	40	CGGB	
Cc1ccc(OCC(=O)N/N=C/C=C/c2ccco2)cc1C	3114240	IFVICWZVVFQZIB-OBQYLLBLSA-N	298.342	3.091	50	40	CGGB	
O=C(CCl)N1CCC(CCc2ccccc2)CC1	57211691	MMLNFHRCPYAEQC-UHFFFAOYSA-N	265.784	3.097	50	40	CGGB	
O=C(N/N=C/c1ccsc1)[C@H]1C[C@@H]1c1ccccc1	6340680	XAMKGLXIGZHCFO-FNRROANYSA-N	270.357	3.002	50	40	CGGB	
Cc1cc2nc(NC(=O)CCl)sc2cc1C	9089815	XHMCAPKVMALKCS-UHFFFAOYSA-N	254.742	3.090	50	40	CGGB	
Cc1ccc(C)n1-c1ccccc1OC(=O)CCl	8702875	BFRGRGVQALNPNZ-UHFFFAOYSA-N	263.724	3.238	50	40	CGGB	
COc1ccccc1OCc1ccc(C(=O)Cl)o1	6249128	KKYSWERZCQIEJL-UHFFFAOYSA-N	266.680	3.246	50	40	CGGB	
COc1c(C(=O)Cl)cc(Br)c(C)c1C	57339788	UVZUEWWXGORJJD-UHFFFAOYSA-N	277.545	3.454	50	40	CGGB	
COc1ccc([C@@H]2CCCCCN2C(=O)CCl)cc1	68583520	VNVKUURVYHIZFX-AWEZNQCLSA-N	281.783	3.378	50	40	CGGB	in-vitro
O=C(CCCCBr)Nc1ccccc1	34084822	JLPWFHCMAWWTTE-UHFFFAOYSA-N	256.143	3.190	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1cccn(C(C)(C)C)c1=S	208628463	IYECUIXWBMCDMB-XFXZXTDPSA-N	290.388	3.443	50	40	CGGB	
COc1c2c(cc3ccc(=O)oc13)[C@@H](Cl)[C@H](Cl)O2	1677691	XCBPACKOKJGRGO-PRHODGIISA-N	287.098	3.039	50	40	CGGB	
COc1ccccc1/C=C(\C#N)C(=O)Nc1ccccc1	256032	LCYVXEGXDKEWJR-SDNWHVSQSA-N	278.311	3.241	50	40	CGGB	
CC[C@H](C)N(C(=O)[C@@H](C)Br)[C@@H](C)CC	4403216	RRDADRYLPKTAPH-LPEHRKFASA-N	264.207	3.195	50	40	CGGB	
Cc1ccc(-n2nc(C)c(C=C(C#N)C#N)c2C)cc1	408992250	RBGLVIGYMICVQB-UHFFFAOYSA-N	262.316	3.228	50	40	CGGB	
F/C(=C\C(F)(F)Br)CBr	64370192	LCTKXPQKSGIAQF-IWQZZHSRSA-N	267.870	3.222	50	40	CGGB	
COc1cc(/C=C(\C#N)C(=O)c2ccc(C)cc2)ccc1O	4679512	VWXRJMQZRJAHDI-OQLLNIDSSA-N	293.322	3.499	50	40	CGGB	
O=C(NNc1ncnc2ccccc12)c1ccc(Cl)cc1	6880552	HWZYJIFHIBESLI-UHFFFAOYSA-N	298.733	3.040	50	40	CGGB	
BrCCOCc1nc(C2CCC2)cs1	96528169	YFYCRTSRSBMGDK-UHFFFAOYSA-N	276.199	3.322	50	40	CGGB	
N#C/C(=C\c1cccc(C#N)c1)C(=O)c1ccccc1	5723049	KEHYEWBBNJHCOM-MHWRWJLKSA-N	258.280	3.348	50	40	CGGB	
CCN(CCCl)c1ccc(C=C(C#N)C#N)c(C)c1	321926	DTXLARFMKDTDDB-UHFFFAOYSA-N	273.767	3.491	50	40	CGGB	
N#C/C(=C\c1ccccc1)[C@H](NO)Nc1ccccc1	1851301	WLNJVEPPXILBFD-UKYUDJEDSA-N	265.316	3.011	50	40	CGGB	
CCc1ccccc1-n1c(C)cc(/C=N/NC(C)=O)c1C	378528	BPXZKOQYGMDFHP-WOJGMQOQSA-N	283.375	3.127	50	40	CGGB	
CC[C@H](Br)C(=O)Nc1cnc2ccccc2c1	61488049	STTCRYCHOFNZDY-NSHDSACASA-N	293.164	3.347	50	40	CGGB	
O=C(CCl)NN(c1ccccc1)c1ccccc1	3289323	OJJSTTKFJZQFHB-UHFFFAOYSA-N	260.724	3.095	50	40	CGGB	
Cc1ccc(C(=O)NN=C2CCCCCC2)s1	15933972	WJZRVQZFGFZPNL-UHFFFAOYSA-N	250.367	3.497	50	40	CGGB	
C/C(=N\NC(=O)Cc1cc(C)ccc1C)c1ccc(O)cc1	409366483	VGMJDNMDINPWQP-XMHGGMMESA-N	296.370	3.092	50	40	CGGB	
CCC(CC)=NNC(=O)CSCCc1ccccc1	408725379	FSIVWTICEUBASM-UHFFFAOYSA-N	278.421	3.255	50	40	CGGB	
CCOC(=O)N/N=C\c1cc(Cl)cc(Cl)c1	31687265	NCCPXIFIXVHNBP-MLPAPPSSSA-N	261.108	3.073	50	40	CGGB	
O=C(N/N=C/C=C/c1ccco1)c1ccc(Cl)cc1	36174610	GYPWNNKIOLONHO-VWIMEHRESA-N	274.707	3.362	50	40	CGGB	
N#C/C(=C/c1ccc([N+](=O)[O-])o1)c1ccc([N+](=O)[O-])cc1	197514245	CFLIZZMTNBJEJA-YFHOEESVSA-N	285.215	3.160	50	40	CGGB	
O=C(N/N=C/c1ccc(F)s1)[C@H]1C[C@@H]1c1ccccc1	252478499	AOCDCPWOJLMFSI-OHXOBVGHSA-N	288.347	3.141	50	40	CGGB	
O=C(NNc1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2	5662979	BHOWIDMCXQDEDF-UHFFFAOYSA-N	288.366	3.485	50	40	CGGB	
C[C@H](NC(=O)CCl)c1ccc(Cl)c(Cl)c1	3394074	IGSLPFRVZBFLCQ-LURJTMIESA-N	266.555	3.409	50	40	CGGB	
O=C(NCC1CC1)NN=C1c2ccccc2-c2ccccc21	64921536	ZIZPBBINWMUDGK-UHFFFAOYSA-N	291.354	3.129	50	40	CGGB	
COc1cc(C)c(/C=C(\C#N)C(=O)NC2CC2)cc1C(C)C	409204215	DPEMKKKPMWEOAU-RIYZIHGNSA-N	298.386	3.313	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@H](c2ccc(F)cc2)NC(=S)N1	409368644	GBOSWKGYNSJIPP-LBPRGKRZSA-N	289.379	3.168	50	40	CGGB	
Cc1nc2c([nH]1)OC(N)=C(C#N)[C@@H]2c1ccc(C(C)C)cc1	5687099	YZCIBTHNEHWHSB-AWEZNQCLSA-N	294.358	3.060	50	40	CGGB	
CC(/C=C\c1ccccc1)=N/NC(=O)c1ccccc1O	17141869	UOFPJBMDGDAKQJ-LXBCAHSESA-N	280.327	3.211	50	40	CGGB	
COC(=O)/C(C#N)=C\c1ccc(OCCC(C)C)cc1	3311165	NFFGKTUMWLDDHN-UVTDQMKNSA-N	273.332	3.191	50	40	CGGB	
O=C(CCl)N1CCC[C@H](c2nc3ccccc3s2)C1	7986267	BVZLASNMUXIEKD-JTQLQIEISA-N	294.807	3.241	50	40	CGGB	
Cc1cc(/C=N/NC(=O)c2ccco2)c(C)n1CC(C)C	8043508	CPNQJTJZFXCRJQ-RQZCQDPDSA-N	287.363	3.118	50	40	CGGB	
Cc1ccc(/C=C(/C#N)c2ccc3c(c2)OCO3)o1	409366133	SSLMTESLRLHSGK-SDQBBNPISA-N	253.257	3.381	50	40	CGGB	
O=C(NCCc1ccccc1)c1ccc(CCl)cc1	37342700	SFXPAQKYNRZRTM-UHFFFAOYSA-N	273.763	3.398	50	40	CGGB	
COC(=O)c1ccc(C(=O)C(C)(C)CCl)c(C)c1	575362551	XHWKMXJJVJCTDV-UHFFFAOYSA-N	268.740	3.229	50	40	CGGB	
CCO[P@](=O)(F)OC1CC(C)(C)N([O])C(C)(C)C1	103662022	PEKVLLLJUKXMKZ-GOSISDBHSA-N	282.272	3.484	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)s1	485137	MOJUXAIVQZVDIL-OVCLIPMQSA-N	278.764	3.474	50	40	CGGB	
N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1	76538542	AAVCXOFXIKAUIW-MDWZMJQESA-N	266.256	3.365	50	40	CGGB	
O=N[C@H]1[C@@H]2C[C@@H]([C@H]1Cl)[C@H]1C[C@H](Cl)[C@H](Cl)[C@H]21	104378734	YYZJLBBOYRMUNW-UYXHWWNMSA-N	268.571	3.229	50	40	CGGB	
Cn1c2c(c3ccccc31)C(=O)[C@@H](Br)CC2	2243786	KDHMEONTWSIORU-VIFPVBQESA-N	278.149	3.071	50	40	CGGB	
CO/N=C/C(C#N)=C\c1ncc(C(F)(F)F)cc1Cl	32911438	HAJUNRVTTBSSTJ-SOQMBNSBSA-N	289.644	3.293	50	40	CGGB	
CN(C)P(=O)(Nc1cccc(C(F)(F)F)c1)N(C)C	102132418	PMVNJKYBJDWYEW-UHFFFAOYSA-N	295.245	3.349	50	40	CGGB	
Cc1cc(C)c(C(=O)CCl)c(C)c1C(=O)CCl	1764680	MXERVPDGZHBHCZ-UHFFFAOYSA-N	273.159	3.455	50	40	CGGB	
CC/C(=N\NC(=O)c1ccccc1C)c1ccccc1O	15938753	WISBDTZSKPLGBH-OBGWFSINSA-N	282.343	3.245	50	40	CGGB	
CSc1ccc(CN(C(=O)CCl)C(C)C)cc1	79420492	KHKIHJUXMBLXMR-UHFFFAOYSA-N	271.813	3.384	50	40	CGGB	
FC(F)(F)O[C@@H]1CCC[C@H](CBr)C1	952958932	DWNPWRSIPKXFMR-NKWVEPMBSA-N	261.081	3.477	50	40	CGGB	
NC(=O)NN=C1CCC(CC2CCCCC2)CC1	5179291	ZHRQGABMIYCNDH-UHFFFAOYSA-N	251.374	3.171	50	40	CGGB	
COc1cccc(/C=C(\C#N)C(=O)c2ccccc2)c1	5723042	FBPZURQXENQWDD-XNTDXEJSSA-N	263.296	3.485	50	40	CGGB	
C/C(=N\NC(=O)COc1ccccc1)c1ccc(C)cc1C	5538248	SAWGDKAWIDUJKD-XDJHFCHBSA-N	296.370	3.223	50	40	CGGB	
O=C(N/N=C/C(Cl)=C\c1ccccc1)c1ccccn1	5731349	CMXHTEVXWDIRIQ-HWVXOFFASA-N	285.734	3.077	50	40	CGGB	
Cl[C@H]1CCCC[C@@H]1SCCCC1OCCO1	1615959	BBGJAYJHCROJHF-QWRGUYRKSA-N	264.818	3.423	50	40	CGGB	
N#C/C(=C\c1ccc2c(c1)OCO2)c1cccc([N+](=O)[O-])c1	615241	RJPLWSDFDJIKDU-AWNIVKPZSA-N	294.266	3.388	50	40	CGGB	
C/C(=N/NC(=O)c1ccccc1C)c1ccc(C)cc1	12403951	KDJVQTCMLJJIJF-JXAWBTAJSA-N	266.344	3.457	50	40	CGGB	
CNC(=O)Oc1ccc(-c2nc(CCl)cs2)cc1	2380535	YFCYXZUOLVQTOU-UHFFFAOYSA-N	282.752	3.267	50	40	CGGB	
O=C(CCl)Nc1ccccc1SC(F)F	4206028	IWJKBMFABDKXPS-UHFFFAOYSA-N	251.685	3.179	50	40	CGGB	
N#C/C(=C\c1ccccc1[N+](=O)[O-])c1ccccn1	5128527	IBFZPWIXVGWAEA-FMIVXFBMSA-N	251.245	3.054	50	40	CGGB	
COc1cccc(C(=O)N/N=C/[C@@H](C)c2ccccc2)c1	5528663	ROIXRQUMTWTZAJ-RNEAKCBISA-N	282.343	3.215	50	40	CGGB	
Cc1ccccc1NNC(=O)Nc1ccc(F)cc1	9762657	XLFBDAZRRVSQOT-UHFFFAOYSA-N	259.284	3.283	50	40	CGGB	
O=[N+]([O-])c1cccc(CBr)c1Br	79063929	IMFSHMCSISIQIN-UHFFFAOYSA-N	294.930	3.252	50	40	CGGB	
CCn1c(C)cc(/C=N/NC(=O)c2ccccc2F)c1C	409075387	XZMJZZKJUXVWOT-VCHYOVAHSA-N	287.338	3.028	50	40	CGGB	
C[C@H](Cl)C(=O)c1sccc1Br	87630182	CZMPHKAFVAEZGJ-BYPYZUCNSA-N	253.548	3.321	50	40	CGGB	
FC(F)(F)CNc1ccc(OCCBr)cc1	1083810971	GFEGCPOJCRPYMQ-UHFFFAOYSA-N	298.102	3.435	50	40	CGGB	
COC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1	3285796	ORTVTTPCILAKGW-LFIBNONCSA-N	270.288	3.169	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2cccn2C)c(C)c1	205795158	VEICCZAWKJGKNG-UVTDQMKNSA-N	279.343	3.188	50	40	CGGB	
CCC(CC)[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	115457	QZZZPBIZPLMKLY-CQSZACIVSA-N	288.391	3.406	50	40	CGGB	
C/C(=N\NC(=O)CNc1ccccc1)c1cc(C)ccc1C	7008978	HKAHJHCDRNXEPA-HMMYKYKNSA-N	295.386	3.256	50	40	CGGB	
O=C(N/N=C\c1cccn1-c1ccccc1)c1cccs1	408859596	VLPJVRSVBBDOGR-ATVHPVEESA-N	295.367	3.303	50	40	CGGB	
CC(C)=NNC(=O)CSCc1cccc(Cl)c1	4117794	NEBMWKWIPWSJHH-UHFFFAOYSA-N	270.785	3.085	50	40	CGGB	
N#C/C(=C/c1ccsc1)c1nnc2n1CCCCC2	6865163	NQVSHLVUXUYKKJ-WQLSENKSSA-N	270.361	3.130	50	40	CGGB	
NNC(=O)CCc1ccc(-c2cccc(Cl)c2Cl)o1	216924500	GIOUXPONRWQOJQ-UHFFFAOYSA-N	299.157	3.176	50	40	CGGB	
O=C(N/N=C/c1ccsc1)c1cc2ccccc2o1	519894	JXUZGNIAULJDNU-OVCLIPMQSA-N	270.313	3.258	50	40	CGGB	
N#C/C(=C\c1cc([N+](=O)[O-])ccc1O)C(=O)c1ccccc1	6222690	ZYBZYXGHKROQPH-MDWZMJQESA-N	294.266	3.090	50	40	CGGB	
CC(C)/C(=N\NC(=O)c1ccccc1)c1ccccc1	5380202	MENJSGMDBWSWCP-FBMGVBCBSA-N	266.344	3.477	50	40	CGGB	
N#C/C(=C\C=C\c1ccccc1)C(=O)Nc1ccc(O)cc1	558981	RFHURXKZTSMTBQ-DUEVJXGLSA-N	290.322	3.494	50	40	CGGB	
N#CC(=C\c1ccoc1)/C(O)=N/c1ccccc1[N+](=O)[O-]	17008921	FUSGSTUTRGUDOI-YRNVUSSQSA-N	283.243	3.383	50	40	CGGB	
Cc1cccc(C(=O)N/N=C2\CCCc3ccccc32)c1O	17023454	UBHTVCIWOADRBN-KNTRCKAVSA-N	294.354	3.171	50	40	CGGB	
C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1C)C(C)(C)C	408771835	JLHBOSOZZVGOTN-XNTDXEJSSA-N	277.324	3.055	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1N)c1cc(C)ccc1C	408587850	HLFCJDNPZUGUTA-CPNJWEJPSA-N	281.359	3.040	50	40	CGGB	
CC[C@@H](C)OC(=O)OC[C@H](Br)C(F)(F)F	1083809133	JVBCOAXQMNCEDL-RITPCOANSA-N	293.079	3.264	50	40	CGGB	
Cc1cc(NC(=O)CCCC[C@@H]2CCSS2)nn1C	79474796	GWPDAHVZCYMBHJ-LLVKDONJSA-N	299.465	3.381	50	40	CGGB	
Cc1ccc(C(=O)N/N=C2/C[C@H]3CC[C@@H]2C3)cc1C	13966205	QSIOOSCBYCZDEN-RGHHBTPQSA-N	256.349	3.209	50	40	CGGB	
CN/C(=N\C(C)(C)C)[C@H](Br)C(C)(C)C	2535731	OMQHAFZKZSVFST-QMMMGPOBSA-N	263.223	3.212	50	40	CGGB	
CC1(C)C[C@H](Br)C(=O)c2ccccc21	1745149	MPYJTIKCRPMAAH-JTQLQIEISA-N	253.139	3.314	50	40	CGGB	
CN[P+](c1ccccc1)(c1ccccc1)c1ccccc1	102131622	DDUDDGYUOVITAD-UHFFFAOYSA-N	292.342	3.115	50	40	CGGB	
CCOC(=O)/C(O)=C(/C#N)c1ccc(C(C)(C)C)cc1	104056292	BWKGZHYPIUYSJQ-BUHFOSPRSA-N	273.332	3.340	50	40	CGGB	
O=C1O[C@H](CCl)CN1c1cccc(C(F)(F)F)c1	8717014	YVKUNTZIOQQPAY-SECBINFHSA-N	279.645	3.269	50	40	CGGB	
Cc1c(C(=O)N2CC=C(C#N)CC2)oc2c(C)cccc12	95452989	HOCWGCGQGGGGCO-UHFFFAOYSA-N	280.327	3.346	50	40	CGGB	
O=C(C1CC1)[C@H](Br)c1ccc(F)cc1	71974185	CKIYRUYTSJOCDL-SNVBAGLBSA-N	257.102	3.241	50	40	CGGB	in-vitro
CCn1cc(/C=N/NC(=O)c2ccc(C)o2)c2ccccc21	583088	MHRUVDVROYRMHO-VCHYOVAHSA-N	295.342	3.327	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)cc1	14003028	GYJDWOBGEGCOMT-WOJGMQOQSA-N	286.762	3.341	50	40	CGGB	
C[C@@H]1C[C@@H](C)CN(c2ccc(NC(=O)CCl)cc2)C1	8701854	IFLFDRRRBCVIMR-VXGBXAGGSA-N	280.799	3.346	50	40	CGGB	
CC1(C)CC(=O)C/C(=N\NC(=O)[C@H]2C[C@@H]2c2ccccc2)C1	102768682	NJIUMOBBPJKDDT-TXRWQHQPSA-N	298.386	3.042	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1	3108015	YVFWBXRZKCHTLV-LURJTMIESA-N	267.634	3.151	50	40	CGGB	
FC(F)(F)c1ccc2nc(CBr)cn2c1	36243534	QIZSAKZIPZHRFT-UHFFFAOYSA-N	279.059	3.248	50	40	CGGB	
CCCC/C(=N\NC(=O)c1cccnc1)c1ccccc1	5456944	OYKMIJKFUSPRSA-KNTRCKAVSA-N	281.359	3.406	50	40	CGGB	
O=C(COc1ccc(Cl)cc1)N/N=C/[C@H]1CC=CCC1	5944982	QXFGMNIFKWPCFD-VAKHEIKFSA-N	292.766	3.177	50	40	CGGB	
COc1ccc(C(=O)/C(C#N)=C\c2ccc(C#N)cc2)cc1	96669745	JGELDBGOXNCHFC-YBEGLDIGSA-N	288.306	3.357	50	40	CGGB	
O=C(CCBr)c1c[nH]c2ccccc12	199769033	QCNGCSDRGDXQSI-UHFFFAOYSA-N	252.111	3.136	50	40	CGGB	
C[C@]1(O)CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082194	JAAGMUNPYQCMPQ-AWEZNQCLSA-N	250.725	3.227	50	40	CGGB	
Cc1[nH]c2ccccc2c1/C=N/NC(=O)Cc1cccs1	175658	DQHYXUOJIPHXNP-LICLKQGHSA-N	297.383	3.231	50	40	CGGB	
CC1(C)C[C@@H](Br)C(=O)c2ccccc21	5105086	MPYJTIKCRPMAAH-SNVBAGLBSA-N	253.139	3.314	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)NC2CCCC2)cc1C	40139832	OYHRPTSTHGFCFJ-XNTDXEJSSA-N	268.360	3.269	50	40	CGGB	
CC(C)(C)c1ccc(OCc2cccc(C(=O)NN)c2)cc1	2577181	UJRVJOJZUUZYMX-UHFFFAOYSA-N	298.386	3.167	50	40	CGGB	
C[C@]12C[C@@H]3C[C@@](CBr)(C1)C[C@@](C(=O)O)(C3)C2	100012871	GRZLSJBTOLRGFW-GWNIPJSYSA-N	287.197	3.443	50	40	CGGB	
N#C/C(=C\c1ccccc1)C(=O)NC1CCCCC1	20508534	RNEMPLZIATVTKY-SDNWHVSQSA-N	254.333	3.042	50	40	CGGB	
CCOc1ccc(CBr)c(F)c1F	38529905	UDFOEUCJEQEAMK-UHFFFAOYSA-N	251.070	3.258	50	40	CGGB	
CC(C)[C@@H](Br)C(=O)N(C)c1ccccc1	19479224	LQSBQCHYDXEEBK-LLVKDONJSA-N	270.170	3.069	50	40	CGGB	
CCn1cccc1/C=C(/C#N)C(=O)Nc1cccc(C)c1	408940490	UTTXUMNZWUYJCW-KAMYIIQDSA-N	279.343	3.362	50	40	CGGB	
Cc1cc(/C=N/NC(=O)c2ccccc2Cl)c(C)n1C	408779800	KSEFJCXHNVELEK-RQZCQDPDSA-N	289.766	3.059	50	40	CGGB	
ClCc1nc(Cl)c2c3c(oc2n1)CCCC3	96179491	ZDYOKELKTJJDIY-UHFFFAOYSA-N	257.120	3.494	50	40	CGGB	
Fc1cccc(N2CC[C@H](CBr)C2)c1	96511421	LLNGEWWFNDIABL-SECBINFHSA-N	258.134	3.047	50	40	CGGB	
O=C(Oc1ccc([N+](=O)[O-])cc1)[C@H]1C[C@H]1c1ccccc1	60643	IRYHDWJCCUVCKC-GJZGRUSLSA-N	283.283	3.304	50	40	CGGB	
COc1ccc(C)cc1NC(=O)/C(C#N)=C/c1ccco1	408807408	CHMUYFISSZTJFT-FMIVXFBMSA-N	282.299	3.142	50	40	CGGB	
CCOC(=O)N/N=C/c1ccc(-c2ccccc2)cc1	3471392	FWPDRKIMUWWOOK-SFQUDFHCSA-N	268.316	3.434	50	40	CGGB	
CCSC(=O)NNc1nc2ccccc2s1	5598932	BVFCGXKKWLKRLJ-UHFFFAOYSA-N	253.352	3.086	50	40	CGGB	
Cc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	361744	IQTZVMBCINKMHK-UHFFFAOYSA-N	257.245	3.122	50	40	CGGB	
ClCc1ncc2ccc(Br)cc2n1	306821650	PDZOVHROBCMEQR-UHFFFAOYSA-N	257.518	3.131	50	40	CGGB	
CCOC(=O)[C@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1	4267475	WZYXVOAUCZQFLL-DZGCQCFKSA-N	271.316	3.043	50	40	CGGB	biogenic
O=C(CCCCBr)c1ccc2c(c1)OCO2	382684105	DAMQTJWHQALGFW-UHFFFAOYSA-N	285.137	3.163	50	40	CGGB	
C/C(=N/NC(=O)c1cc(C)oc1C)c1ccccc1	13687664	MAQQNXBZAVHGEP-WJDWOHSUSA-N	256.305	3.050	50	40	CGGB	
CC(C)c1ccc(/C=N/NC(=O)c2ccc(C#N)cc2)cc1	57786974	SLNWVLVXOYVLLF-UDWIEESQSA-N	291.354	3.446	50	40	CGGB	
N#C/C(=C\c1cccs1)C(=O)N1CCCCCC1	1452679	MDTVDRQGWCWXBO-ZRDIBKRKSA-N	260.362	3.058	50	40	CGGB	
C/C(=N\NC(=O)c1cccs1)c1ccc(C)s1	6279080	UHXGYRYVJPFRHY-UKTHLTGXSA-N	264.375	3.272	50	40	CGGB	
CCSC1=C(C#N)[C@H](c2cccc(Cl)c2)CC(=O)N1	8973483	QWWPEVBZXHQTEK-NSHDSACASA-N	292.791	3.432	50	40	CGGB	
Cn1cccc1/C=N/NC(=O)c1ccc(Cl)c(Cl)c1	409101362	BKEJAONUURKJKM-LZYBPNLTSA-N	296.157	3.096	50	40	CGGB	
O=[N+]([O-])c1ccc(-c2cc(CBr)on2)cc1	221268995	FXHSJOKOEXARQR-UHFFFAOYSA-N	283.081	3.145	50	40	CGGB	
CN1/C(=C(\C#N)C(=O)c2ccccc2)Nc2ccccc21	100812921	LPHNBEIAKBOVCT-GHRIWEEISA-N	275.311	3.166	50	40	CGGB	
O=C(CCl)NNc1c(Cl)cc(Cl)cc1Cl	152817	ASBSNXSEPXJVRW-UHFFFAOYSA-N	287.961	3.329	50	40	CGGB	
COc1ccccc1/C=C(\C#N)C(=O)N[C@H]1CCCC[C@@H]1C	6587610	KIUHHWKUILERTA-IMUHQLSFSA-N	298.386	3.297	50	40	CGGB	
O=C(O)/C=C\c1ccccc1N(CCCl)CCCl	104364996	UIDZRHZSGQXZDV-WAYWQWQTSA-N	288.174	3.068	50	40	CGGB	
Cc1ccc(S(=O)(=O)C2[C@@H]3CCC[C@@H]2C3Cl)cc1	100469900	DWFLDKKKMBGQST-IWMBGFJWSA-N	284.808	3.175	50	40	CGGB	
COc1ccc(/N=N\N(C)C(=O)c2ccccc2)cc1	104138838	IWSWLSWYNWDMAS-MSUUIHNZSA-N	269.304	3.466	50	40	CGGB	
C/C(CC(C)C)=N\NC(=O)c1ccc(C)c([N+](=O)[O-])c1	5618247	NKYPDGAUEPYKDF-RVDMUPIBSA-N	277.324	3.055	50	40	CGGB	
CCOc1ccc(C(=O)N/N=C/c2ccc(C)cc2)cc1	5475475	AOCZZOMLDLPOFR-LDADJPATSA-N	282.343	3.158	50	40	CGGB	
Cc1cc(/C=N\NC(=O)Nc2ccccc2)cc(C)c1O	108948666	ISNZJFPMEFXKKZ-YVLHZVERSA-N	283.331	3.165	50	40	CGGB	
N#Cc1cc(Br)cc(CBr)c1	95929582	ZOHGEUWDTPFLKJ-UHFFFAOYSA-N	274.943	3.216	50	40	CGGB	
C/C(CC(=O)NNc1ccccc1)=N/Nc1ccccc1	5620770	QTLGWFRBRJWQGK-LGMDPLHJSA-N	282.347	3.008	50	40	CGGB	
C/C(=N\NC(=O)c1ccco1)c1ccc(C)cc1C	5538368	PBEKWCIBBFVGBD-FOWTUZBSSA-N	256.305	3.050	50	40	CGGB	
CCCSC1=C(C#N)[C@H](c2cccs2)CC(=O)N1	2434747	XJXRJFOTHHTITA-SECBINFHSA-N	278.402	3.230	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)[C@@]2(C)CC2(Cl)Cl)s1	2745659	GFXJUVRRMCXLLU-UAYPQDMZSA-N	291.203	3.091	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1	15229490	WWHBADVQFOLUSN-SDNWHVSQSA-N	284.359	3.051	50	40	CGGB	
CN(C)/C=C(/C#N)c1nc(-c2ccccc2)cs1	29763527	YLCUKKLFBRFECO-XFXZXTDPSA-N	255.346	3.236	50	40	CGGB	
O=C(Cl)/C=C\c1ccc(Br)cc1F	33369318	ONNSHVOIAONFKC-RQOWECAXSA-N	263.493	3.367	50	40	CGGB	
Cc1ccccc1N1C=C(C#N)S(=O)(=O)c2ccccc21	35538357	GRTIXFCRZFXJIZ-UHFFFAOYSA-N	296.351	3.285	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1ccccc1C(F)(F)F	265914	RPUDGDMCLJLXAH-JXMROGBWSA-N	269.222	3.175	50	40	CGGB	
Cc1cc2c(c3cc4c(cc13)OCO4)C(=O)[C@@H]2Cl	26330159	XQZKSLPKQSKYBF-CYBMUJFWSA-N	260.676	3.353	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccccc1	13955711	JXUXFHOGOOEHQR-XGSMPBFLSA-N	278.355	3.331	50	40	CGGB	
CCOC(=O)NN(C/C=C(/C)Cl)C/C=C(/C)Cl	1604014	VOBVNJBBCQSCRJ-OZDSWYPASA-N	281.183	3.235	50	40	CGGB	
COc1ccc2ccccc2c1/C=C(\C#N)C(=O)NC(C)C	6827415	RMBKVUTXDVOVBK-GXDHUFHOSA-N	294.354	3.280	50	40	CGGB	
COc1cc(C(=O)N/N=C/C=C/c2ccco2)ccc1C	9262033	WKVIWQDHUFARFO-AHEHSYJASA-N	284.315	3.026	50	40	CGGB	
Cc1ccc(N/C=C2/C(=O)OC(=O)c3ccccc32)c(C)c1	102931548	IJODMTBTCQLFDW-XNTDXEJSSA-N	293.322	3.453	50	40	CGGB	
CSc1cc(-c2ccc(Cl)cc2)c(C(=O)NN)s1	4050445	PRSMBBMHKDXGRP-UHFFFAOYSA-N	298.820	3.394	50	40	CGGB	
N#C/C(=C/c1ccc([N+](=O)[O-])o1)c1cccc([N+](=O)[O-])c1	33743386	IXALDRBYWDELLX-YFHOEESVSA-N	285.215	3.160	50	40	CGGB	
CCCCCCCCS(=O)(=O)CCBr	98002741	VJFIMBMDLSFELC-UHFFFAOYSA-N	285.247	3.157	50	40	CGGB	
O=C(N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccco1	3157270	VYFQWCHMZZDBPH-GIDUJCDVSA-N	299.113	3.056	50	40	CGGB	
CCCOc1ccccc1/C=C(\C#N)C(=O)NC1CCCC1	2769346	SHZAIJPUUWKKNX-NTCAYCPXSA-N	298.386	3.441	50	40	CGGB	
O=c1cc(CCl)nc2scc(-c3ccccc3)n12	3246498	HWABSWUKDMJGDF-UHFFFAOYSA-N	276.748	3.162	50	40	CGGB	
N#Cc1c(CCl)cc(=O)n2c1sc1ccccc12	3324581	ZPYMNHJBSNHRRL-UHFFFAOYSA-N	274.732	3.125	50	40	CGGB	
O=C(NNc1ccc(F)cc1)Nc1ccccc1F	8751797	HJPVESWPOAKKNJ-UHFFFAOYSA-N	263.247	3.113	50	40	CGGB	
Cc1cc(NC(=O)[C@@H](C)Cl)ccc1Br	19431047	KAUPJPZBGCHAIK-SSDOTTSWSA-N	276.561	3.323	50	40	CGGB	in-vitro
BrCCCc1nnc(-c2ccccc2)o1	72207293	UCJAVHRNQDMGRJ-UHFFFAOYSA-N	267.126	3.064	50	40	CGGB	
COC(=O)c1cc(Cl)c(Cl)nc1CBr	95098052	HUVWNVSMCZUJCM-UHFFFAOYSA-N	298.951	3.070	50	40	CGGB	
O=C(CCCCBr)c1ccc2c(c1)CCO2	382672387	AHQKOAQDORPDPY-UHFFFAOYSA-N	283.165	3.369	50	40	CGGB	
N#C/C(=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(N)=S	196678	BSDDAONTMJZSDT-CLFYSBASSA-N	299.311	3.048	50	40	CGGB	
O=C(Cl)c1c(F)c(F)c(F)c(F)c1Br	2585575	FLVURBOAHUGHCH-UHFFFAOYSA-N	291.425	3.385	50	40	CGGB	
CC(=O)N[C@H](Sc1ccc(C)cc1)C(Cl)Cl	101411001	GYIJTJHJHDTRCO-LLVKDONJSA-N	278.204	3.353	50	40	CGGB	
CC1(C)CC(NCc2ccco2)=CC(=C(C#N)C#N)C1	25328884	RNBCCVXQOPPSAG-UHFFFAOYSA-N	267.332	3.417	50	40	CGGB	
CC1=C/C(=N\NC(=O)c2ccccc2-n2cccc2)CC1	7889924	KMJOFEQPSMDEHC-JXAWBTAJSA-N	279.343	3.303	50	40	CGGB	
COc1cccc(/C=N/NC(=O)Cc2ccc(C)cc2C)c1	20195057	DBCLXBBSDJQNEC-XDHOZWIPSA-N	296.370	3.005	50	40	CGGB	
O=C(/C=C\c1ccccc1)NCCCCCBr	98090096	XPINIGARJYLULN-KTKRTIGZSA-N	296.208	3.381	50	40	CGGB	
Cc1ccc(Cl)c(NC(=O)CCl)c1Cl	3289358	VLXYASFDMTYSIL-UHFFFAOYSA-N	252.528	3.479	50	40	CGGB	
O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1ccccn1	227903	ICEJTTNNURLNFM-CAOOACKPSA-N	294.141	3.152	50	40	CGGB	
CCNc1nc(Nc2ccc(F)cc2)ncc1C(=O)Cl	19873018	CMFWUBIFQHZYKW-UHFFFAOYSA-N	294.717	3.170	50	40	CGGB	
COc1ccc(NC(=O)CCl)cc1-n1c(C)ccc1C	8702884	ZXIJLJKMMQXSNA-UHFFFAOYSA-N	292.766	3.280	50	40	CGGB	
ClCCN(CCCl)[C@H]1CCc2ccccc2C1	1558009	RDOYDOVVMIVKIV-AWEZNQCLSA-N	272.219	3.324	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(C)cc1C)c1ccccc1O	20195390	NDTRANNEPOSYFP-XMHGGMMESA-N	296.370	3.092	50	40	CGGB	
CC(C)[C@H](Cl)C(=O)Nc1ncc(C(C)(C)C)o1	72220082	SREALUJBTHJNKO-VIFPVBQESA-N	258.749	3.174	50	40	CGGB	
Cc1cc(C(=O)c2ccccc2)c(NC(=O)CCl)s1	415517	RCSCXOWGVOJIIW-UHFFFAOYSA-N	293.775	3.465	50	40	CGGB	
ClCCN(CCCl)CCc1cccs1	1574252	JEJHAEKXVRHTGU-UHFFFAOYSA-N	252.210	3.070	50	40	CGGB	
COc1ccc(/C=C(/C#N)c2ccccn2)cc1OC	3927317	QXSRLZYSIFQJJS-LCYFTJDESA-N	266.300	3.163	50	40	CGGB	
Cc1sc(NC(=O)CCl)nc1-c1ccc(F)cc1	4511416	HDDMQVONPAXBJE-UHFFFAOYSA-N	284.743	3.435	50	40	CGGB	
N#Cc1ccc(/C=N\NC(=O)c2cc3ccccc3o2)cc1	28630140	PAUUKFBAGMYJDD-ODLFYWEKSA-N	289.294	3.068	50	40	CGGB	
C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccccc1	4823869	RITHCQIHRAXIHH-XDHOZWIPSA-N	277.327	3.322	50	40	CGGB	
C/C(=N\NC(=O)Nc1ccccc1)c1ccc([N+](=O)[O-])cc1	5370188	OVIKAFSZQRNAMA-GZTJUZNOSA-N	298.302	3.141	50	40	CGGB	
CCN(NC(=O)c1ccc(C#N)cc1)c1ccc(C)cc1	7784988	VOPZKWVYTQRLEY-UHFFFAOYSA-N	279.343	3.038	50	40	CGGB	
CCc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc1	4075252	DRXVSEISSVZPHN-KRWDZBQOSA-N	291.354	3.049	50	40	CGGB	
COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Cl)o1	6181602	KYIUXFSGISALTH-UHFFFAOYSA-N	281.651	3.242	50	40	CGGB	
O=C(O)[C@H](Br)Cc1cccc(C(F)(F)F)c1	76570347	ZJJSXWDONJKLFP-MRVPVSSYSA-N	297.070	3.096	50	40	CGGB	
CC(C)(C)OC(=O)OC[C@@H](Br)C(F)(F)F	1083809114	IHIGUWRYEXHAPT-RXMQYKEDSA-N	293.079	3.264	50	40	CGGB	
O=C(N/N=C/c1ccc(-c2ccccc2)cc1)C1CC1	3475108	WRKPWGKRWROOSG-LDADJPATSA-N	264.328	3.214	50	40	CGGB	
CC(C)=NNC(=O)CSCc1ccccc1Cl	5290929	UVUHVNASASYHLN-UHFFFAOYSA-N	270.785	3.085	50	40	CGGB	
O=C(N/N=C/c1ccccc1F)c1cccc2cc[nH]c12	289978	VLJMOPKAVCUHAS-VXLYETTFSA-N	281.290	3.071	50	40	CGGB	
O=C(c1ccc(Cl)cc1)N1CCCC[C@@H](Cl)C1=O	2694529	ORDSZHCLFQJKMK-LLVKDONJSA-N	286.158	3.100	50	40	CGGB	
Cc1ccc(-c2noc(CCCCl)n2)cc1F	12505405	FFLUKIARWMNNLK-UHFFFAOYSA-N	254.692	3.356	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc(C(C)(C)C)cc1	33362200	MVCBNUSZZYZFOQ-UVTDQMKNSA-N	270.376	3.416	50	40	CGGB	
C/C(=N/NC(=O)c1ccncc1)c1cc(C)c(C)cc1C	33340300	CDISSASUBFTEQG-RGEXLXHISA-N	281.359	3.161	50	40	CGGB	
O=S(=O)(CCCl)c1ccc(Cl)cc1Cl	161254	HAHKIQPDEDLHDZ-UHFFFAOYSA-N	273.568	3.006	50	40	CGGB	
N#C/C(=C/c1cccs1)C(=O)Nc1ccccc1[N+](=O)[O-]	4862903	SMOFCRWNUDTKJQ-NTMALXAHSA-N	299.311	3.202	50	40	CGGB	
CC[C@@H](C(=O)N/N=C(\C)c1cccnc1)c1ccccc1	15934170	ZPAIUMLMIHDCJW-CXDFQFJYSA-N	281.359	3.116	50	40	CGGB	
N#C/C(=C/c1cccs1)S(=O)(=O)c1ccccc1	32120403	QWIKUIICWQWRQY-LCYFTJDESA-N	275.354	3.086	50	40	CGGB	
CC(=O)c1oc2ccccc2c1NC(=O)[C@H](C)Cl	38338665	RAVVZTNDELOMLA-ZETCQYMHSA-N	265.696	3.201	50	40	CGGB	
O=Cc1ccc(Br)c(F)c1CBr	169796412	YHVUAJYENGNALV-UHFFFAOYSA-N	295.933	3.296	50	40	CGGB	
N#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)NC1CC1	7163948	OIWCLKPJJHBKBC-WEVVVXLNSA-N	281.142	3.179	50	40	CGGB	
O=CC1=Cc2cc(Cl)cc(Br)c2OC1	2599367	NPOCHWIEQCJRIE-UHFFFAOYSA-N	273.513	3.077	50	40	CGGB	
Cc1cc(C(=O)N/N=C/c2c[nH]c3ccccc23)c(C)o1	381509	CUHGQRBBHUAEDU-GIJQJNRQSA-N	281.315	3.142	50	40	CGGB	
C/C(CCC(C)C)=N\NC(=O)CNc1ccc(F)cc1	4935062	PISZLCGJSLSMIC-LDADJPATSA-N	279.359	3.166	50	40	CGGB	
COc1ccc(CNC(=O)c2ccc(CCl)cc2)cc1	37343038	JUMDXVPHEASJFA-UHFFFAOYSA-N	289.762	3.364	50	40	CGGB	
CCOC(=O)c1c(NC=C(C#N)C#N)sc(C)c1CC	6850291	KHNCOKMDLQBDOP-UHFFFAOYSA-N	289.360	3.139	50	40	CGGB	
O=C(CCl)N1c2ccccc2OC[C@@H]1c1ccccc1	1392372	KLWBVYWJBXUVGG-CQSZACIVSA-N	287.746	3.392	50	40	CGGB	
N#C[C@H](C(=O)N/N=C/c1ccccc1Cl)c1ccccc1	409194310	JVYQZEFJRWNNAV-YRIIZNAFSA-N	297.745	3.097	50	40	CGGB	
Cc1cc(/C=N\NC(N)=O)c(C)c2c1oc1ccccc12	31719213	FHRKQDKWSMMKOJ-LSCVHKIXSA-N	281.315	3.205	50	40	CGGB	
Fc1cccc(CN(CCCl)CCCl)c1	95832240	KBAYQRXDWMAVEF-UHFFFAOYSA-N	250.144	3.105	50	40	CGGB	
CC[C@H](Cc1ccccc1Br)N=C=O	98102952	BYHWSGHVCGDISP-SNVBAGLBSA-N	254.127	3.106	50	40	CGGB	
C[C@H](NC(=O)CCl)c1ccc(OC(F)(F)F)cc1	68583579	QLZKQLKMOXKABO-ZETCQYMHSA-N	281.661	3.001	50	40	CGGB	in-vitro
C[C@@H](SCc1ccccc1)C(=O)N/N=C/c1ccco1	5370513	ZUNJOHGFETUZNH-HMHNVIDESA-N	288.372	3.052	50	40	CGGB	
N#C/C(=C\c1ccccc1Cl)C(=O)N1CCCCC1	2744713	XSORITPLVGVDLH-JLHYYAGUSA-N	274.751	3.259	50	40	CGGB	
Br[C@@H]1CC[C@@H]2CCN(Cc3ccccc3)[C@H]12	952958893	FFBAFPIPQACUQD-MCIONIFRSA-N	280.209	3.434	50	40	CGGB	
CC[C@H](Cl)C(=O)c1ccc(Cl)cc1C(=O)OC	575362035	WRHZTSFEQBCBRU-JTQLQIEISA-N	275.131	3.327	50	40	CGGB	
O=c1oc(-c2cccc(C(Cl)Cl)c2)ns1	1849969	UIHMQVUHMIDSLX-UHFFFAOYSA-N	262.117	3.240	50	40	CGGB	
O=N[C@@H]1[C@H](Cl)[C@H]2C[C@@H]1[C@H]1[C@@H](Cl)[C@@H](Cl)C[C@H]21	4726391	YYZJLBBOYRMUNW-ALDCGWSVSA-N	268.571	3.229	50	40	CGGB	
O=C(N/N=C1/C[C@@H]2CC=C[C@@H]12)c1ccccc1Cl	35604370	XDJIYQIZDCYLGM-ZEUHAHAJSA-N	260.724	3.022	50	40	CGGB	
O[C@@H](CCl)Cn1c2ccccc2c2ccccc21	2289412	SBVKUYWOXYQKGG-NSHDSACASA-N	259.736	3.394	50	40	CGGB	
N#CC1=C2SC=C(c3ccc(Cl)cc3)N2CC1=O	13683089	FEPANKNIGIGYET-UHFFFAOYSA-N	274.732	3.005	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)cc1C)c1ccc(C#N)cc1	6046464	LSMXQZJXCPGMLL-XSFVSMFZSA-N	291.354	3.329	50	40	CGGB	
CC(C)c1ccc(Cn2nccc2NC(=O)CCl)cc1	68583511	LGXGLIBNYJJXRQ-UHFFFAOYSA-N	291.782	3.232	50	40	CGGB	
Cc1ccc(C(=O)N/N=C\c2ccc3c(c2)C[C@H](C)O3)cc1	408710650	CESHAPHTFMXRMQ-JFENUBAZSA-N	294.354	3.082	50	40	CGGB	
COc1ccc(N(CC2CCCC2)C(=O)CCl)cc1	199757881	FYBZQNKZMBFMBE-UHFFFAOYSA-N	281.783	3.457	50	40	CGGB	
C[C@H](Cl)C(=O)NNc1nc2c(Cl)cccc2s1	5721560	WHLZQSBXQKGCQM-YFKPBYRVSA-N	290.175	3.020	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccccc1	13955709	JXUXFHOGOOEHQR-IQXDWNFHSA-N	278.355	3.331	50	40	CGGB	
BrCc1ccc(OC2CCOCC2)cc1	12370470	NBJPUJKZSSFCBQ-UHFFFAOYSA-N	271.154	3.139	50	40	CGGB	
ClC[C@@H]1CN(Cc2ccccc2)C[C@@H]1CCl	100015919	KHKYBJCQIVAHGL-BETUJISGSA-N	258.192	3.212	50	40	CGGB	
Cc1cc(Cl)cc(Cl)c1OCC(=O)Cl	6188943	BISYZGQISKMLCM-UHFFFAOYSA-N	253.512	3.446	50	40	CGGB	
Cc1cc(C(=O)CCl)c(C)cc1Br	70020959	UKKVHDILPSUAOB-UHFFFAOYSA-N	261.546	3.487	50	40	CGGB	in-vitro
CN(NC(=O)Cc1ccccc1)c1ccccc1Cl	4675478	OPFSJOYOPGGBIW-UHFFFAOYSA-N	274.751	3.050	50	40	CGGB	
C[C@H](SCc1ccccc1)C(=O)N/N=C/c1ccccc1	221824	OGKVNNPXZCAHIA-QCUKBLKESA-N	298.411	3.459	50	40	CGGB	
NNC(=O)c1ccc(COc2ccc3ccccc3c2)cc1	370159	JTTUPOZCHZRWSQ-UHFFFAOYSA-N	292.338	3.022	50	40	CGGB	
O=c1[nH]c(CCl)nc2scc(-c3ccccc3)c12	3257499	AXYRETOKOZYAQM-UHFFFAOYSA-N	276.748	3.390	50	40	CGGB	
O=C(N/N=C1/C[C@@H]2CC[C@H]1C2)c1cc2ccccc2cc1O	4646674	GUXLIZBICPCSSH-BEKASGFESA-N	294.354	3.451	50	40	CGGB	
Cc1c(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(C#N)n1C	5560460	XZAFLXWSUNJTNG-NTUHNPAUSA-N	287.326	3.146	50	40	CGGB	
CC(C)=CCC/C(C)=C/C=N\NC(=O)c1cc(C)n[nH]1	33571352	SNOXICXNXJGBRD-PZDOZSIMSA-N	274.368	3.126	50	40	CGGB	
CC/C(C)=N/NC(=O)[C@H](C)Oc1ccc(Cl)cc1C	4738162	NYZORVGUZDXASK-YAFRSCOQSA-N	282.771	3.318	50	40	CGGB	
[C-]#[N+][C@@H](CC(C)C)S(=O)(=O)c1ccc(C)cc1	100167443	PBHXXSCYEKZITL-CYBMUJFWSA-N	251.351	3.060	50	40	CGGB	
Cc1cc2ccccc2n1CC(=O)NNc1ccccc1	4711085	IVMCQMXCNHCWLH-UHFFFAOYSA-N	279.343	3.093	50	40	CGGB	
N/C(CCl)=N\OC(=O)Nc1c(Cl)cccc1Cl	4280746	MRKMYMBQBLKQNK-UHFFFAOYSA-N	296.541	3.053	50	40	CGGB	
C[C@H](I)OC(=O)OC1CCCCC1	21992483	WRBLBPRJIBIRBP-SSDOTTSWSA-N	298.120	3.253	50	40	CGGB	
CC(/C=C/c1ccccc1)=N\NC(=O)c1ccco1	4673316	NLKFTQJOJYPMGK-HMSDUJDUSA-N	254.289	3.099	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/c1ccc(Cl)s1	4672819	VRGBWENYCLGHCR-WUXMJOGZSA-N	260.746	3.260	50	40	CGGB	
CCCC(CCC)=NNC(=O)COc1ccc(OC)cc1	4965466	LPNMIDZZUJFXQS-UHFFFAOYSA-N	292.379	3.146	50	40	CGGB	
C/C(=N\NC(=O)c1ccco1)c1ccc2ccccc2c1O	15938432	QYASSQAXNNWMIK-WOJGMQOQSA-N	294.310	3.292	50	40	CGGB	
O=C(N/N=C/[C@@H]1CC=CCC1)[C@@H]1C[C@@H]1c1ccccc1	16991447	UOAUDCHYSWQHCD-CNRZPCJPSA-N	268.360	3.248	50	40	CGGB	
C=CCOc1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1	83314253	TWSXXJIKJGAQEW-UNOMPAQXSA-N	298.317	3.154	50	40	CGGB	
N#C/C(=C(/O)Nc1ccccc1)c1nc2ccccc2[nH]1	104138999	VZMPUXOZPMMPNI-VBKFSLOCSA-N	276.299	3.425	50	40	CGGB	
COC(=O)[C@H](Cl)c1cccc(C(F)(F)F)c1	50977938	SQEBQISWCVFXCQ-MRVPVSSYSA-N	252.619	3.158	50	40	CGGB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)N/N=C/c1ccc(O)cc1)C2	101327871	PQZHJSXKEMUNIG-JFMCCSCGSA-N	298.386	3.225	50	40	CGGB	
C[C@H](CBr)C(=O)c1c[nH]c2ccccc12	34925370	JTWUXTPDINXFJR-MRVPVSSYSA-N	266.138	3.382	50	40	CGGB	
CC[C@@H]1CCC/C1=N\NC(=O)CNc1ccccc1Cl	4550432	CXHXDFDBEUKUKI-RJYNFHTFSA-N	293.798	3.434	50	40	CGGB	
COc1ccc(C(F)(F)F)cc1C(=O)CCl	71445312	RZOKKKYLLWQHGQ-UHFFFAOYSA-N	252.619	3.136	50	40	CGGB	
C[C@@H](NC(=O)/C(C#N)=C\c1ccoc1)c1ccccc1	409228840	FXFCMUZMJXDEDC-CDCQXCROSA-N	266.300	3.064	50	40	CGGB	
O=C(/C=C/c1cccc(F)c1)Oc1ccc([N+](=O)[O-])cc1	7656833	NOXAIKLZJDWASV-RUDMXATFSA-N	287.246	3.353	50	40	CGGB	
Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)OC(C)C	6589074	JGSRTVYRWZLIKW-XYOKQWHBSA-N	268.316	3.335	50	40	CGGB	
CC(C)(C)CN(C(=O)CCl)c1ccc(O)cc1	199756396	ODOICUZKVPITRX-UHFFFAOYSA-N	255.745	3.010	50	40	CGGB	
CC[C@@H](C)OC(=O)OC[C@@H](Br)C(F)(F)F	1083809132	JVBCOAXQMNCEDL-PHDIDXHHSA-N	293.079	3.264	50	40	CGGB	
N#CC(C#N)=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1	295235	YNUYLCGXROCFOQ-UHFFFAOYSA-N	292.254	3.213	50	40	CGGB	
COC(=O)N/N=C(\C)c1ccc2c3c(cccc13)CC2	17645460	XVWKTGZHRWDXRT-LICLKQGHSA-N	268.316	3.018	50	40	CGGB	
CC(C)[C@H](Br)C(=O)N1c2ccccc2C[C@@H]1C	19482152	LINUSAIVNURIDZ-GWCFXTLKSA-N	296.208	3.384	50	40	CGGB	in-vitro
N#C/C(=C\c1ccccc1)C(=O)Oc1cccc(C=O)c1	408751799	BWHMSMWMQNYACF-OQLLNIDSSA-N	277.279	3.012	50	40	CGGB	
C[C@](F)(Br)[C@@H](Br)C(F)(F)F	71790163	PIYSTBVKCZROID-PWNYCUMCSA-N	287.876	3.393	50	40	CGGB	
O=C(NNc1nc2c(F)cccc2s1)c1ccccc1	4121335	FEDATZFQOYUNTB-UHFFFAOYSA-N	287.319	3.192	50	40	CGGB	
O=S(=O)(c1ccc(Cl)cc1)[C@@H]1CCC[C@@H]1Cl	1700476	FYLIEJQKDACWFR-WDEREUQCSA-N	279.188	3.274	50	40	CGGB	
CCCC[C@H](C(=O)O)[C@@H](C)CC(=O)NNc1ccccc1	4559090	NSLSFEASCLMMRX-JSGCOSHPSA-N	292.379	3.047	50	40	CGGB	
COC1CCC(/C(C#N)=C\[C@@H]2CC[C@H]3OCO[C@@H]3C2)CC1	8642169	FPILGSFJWYMJQP-KNHWFBMDSA-N	291.391	3.183	50	40	CGGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C\c2cccc(O)c2)cc1	96669448	UBZMXRBPPNQLIR-YBEGLDIGSA-N	299.351	3.039	50	40	CGGB	
Cc1ccc(NC(=O)[C@@H](C)Cl)cc1N1CCCC1	34776681	ASJHZLBYRVRSSO-LLVKDONJSA-N	266.772	3.161	50	40	CGGB	
C[C@H]1C[C@H](Br)CCN1C(=O)OC(C)(C)C	73656976	DSZDIMCIQZSYOF-DTWKUNHWSA-N	278.190	3.169	50	40	CGGB	
Cc1ccc(C)n1N(C(=O)CCl)c1ccccc1	8730728	ABSXLMKYBYAGOK-UHFFFAOYSA-N	262.740	3.140	50	40	CGGB	
O=C(Cl)c1cccc2c1-c1ccc([N+](=O)[O-])cc1C2=O	1705941	UVTDDNQDRKVKJQ-UHFFFAOYSA-N	287.658	3.185	50	40	CGGB	
CC/C(=N\NC(=O)c1ccc(F)cc1)c1ccccc1	254147	WOZIOOGQXUFZLT-OBGWFSINSA-N	270.307	3.370	50	40	CGGB	
CCCCCCCC(=O)NNC(=O)Nc1ccccc1	2753793	MUJKSHZGKRWSEV-UHFFFAOYSA-N	277.368	3.200	50	40	CGGB	
COc1ccc(C(=O)N/N=C(\C)CCC(C)C)cc1OC	5164069	MZJPSWZPCUHEQI-SFQUDFHCSA-N	292.379	3.246	50	40	CGGB	
C[C@H]1CCC/C(=N\NC(=O)CCc2ccccc2)C1	13950526	IPLYKQSPWUYCHA-SXXBIRCQSA-N	258.365	3.302	50	40	CGGB	
O=C(N/N=C/c1ccoc1)c1cccc(C(F)(F)F)c1	408963950	BIXMQHJGLVJATO-REZTVBANSA-N	282.221	3.062	50	40	CGGB	
CCCCC(=O)N/N=C\c1cccc(Br)c1	31670247	QQACUHGITMPZLR-ZROIWOOFSA-N	283.169	3.089	50	40	CGGB	
COC(=O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1	178280	UGDNGOGKQGVKFB-OVCLIPMQSA-N	278.695	3.290	50	40	CGGB	
O=C(CCc1ccccc1)N/N=C/c1ccccc1Cl	580845	WRZXIIIYQZHXJB-LDADJPATSA-N	286.762	3.423	50	40	CGGB	
CCCCCOC(=O)[C@](C)(O)[C@@H](Cl)c1ccccc1	1734163	ZQENDPKDDMWNDC-DZGCQCFKSA-N	284.783	3.451	50	40	CGGB	
CCCOc1ccc(/C=C(/C#N)C(N)=S)cc1OCC	408542885	LMIFLDPAKVYRGJ-WQLSENKSSA-N	290.388	3.067	50	40	CGGB	
CC(C)[C@@H](Br)C(=O)N1CCCc2ccccc21	19488215	ZKGIZBNYWFSKCD-CYBMUJFWSA-N	296.208	3.385	50	40	CGGB	
O=C1c2ccccc2C(=O)N1[C@@H](Cl)c1ccccc1	145298307	BBRARDGICGFFKU-CYBMUJFWSA-N	271.703	3.220	50	40	CGGB	
COc1ccc(C(=O)Oc2ccc(C(=O)Cl)cc2)cc1	202875538	KMURSCRHCFHTQS-UHFFFAOYSA-N	290.702	3.293	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(O)cc1)c1cc2ccccc2o1	5163692	UCZOURZRDDCHAR-WOJGMQOQSA-N	294.310	3.292	50	40	CGGB	
COc1ccc(/C=N/NC(=O)c2cccc(Cl)c2)cc1	175726	NRFPVZBBWYMYAL-LICLKQGHSA-N	288.734	3.113	50	40	CGGB	
N#CC1=C(O)O[C@@]2(C(=O)Nc3ccccc32)C2=C1CCCC2	97281	GTTDUANMCYGESI-KRWDZBQOSA-N	294.310	3.028	50	40	CGGB	
S=C(Nc1ccccc1)N(CCCl)CCCl	1688187	UFOLTCXZRNMCHR-UHFFFAOYSA-N	277.220	3.163	50	40	CGGB	
N#C/C(=C/c1ccncc1)c1ccc([N+](=O)[O-])cc1	96662808	PURIOTYGULCICM-LCYFTJDESA-N	251.245	3.054	50	40	CGGB	
N#C/C(=C\c1ccccc1O)c1ccc([N+](=O)[O-])cc1	16448919	OGCNLLZQBUCRII-UKTHLTGXSA-N	266.256	3.365	50	40	CGGB	
O=S(=O)(c1ccccc1)[C@H]1CCCC[C@H]1Cl	1700443	OBWNQTHXCSRBBL-NEPJUHHUSA-N	258.770	3.010	50	40	CGGB	
CCCCOc1ccc(/C=C(/C#N)C(N)=S)cc1OC	408542142	HATJJPDKODAUHE-WQLSENKSSA-N	290.388	3.067	50	40	CGGB	
O=C(N/N=C1/CCCc2ccccc21)c1cccs1	33285908	GBCBWIMBURGMRR-SSZFMOIBSA-N	270.357	3.219	50	40	CGGB	
CCCC(=O)OC(=O)c1ccc(N(CC)CC)cc1	228916194	GMXRBGPREAWUFK-UHFFFAOYSA-N	263.337	3.016	50	40	CGGB	
FC(F)(F)C(F)(F)SCCBr	79387673	UJTLEGUVSNVXAA-UHFFFAOYSA-N	259.037	3.270	50	40	CGGB	
C[C@@]1(C(=O)OCCCCBr)C[C@@H]2C=C[C@H]1C2	5534911	ZQUMUTQBNBIBLA-NTZNESFSSA-N	287.197	3.307	50	40	CGGB	
CC(=O)Nc1ccc([C@@H]2C[C@@H](C)C=C(C#N)O2)cc1	4267466	XWKFIQIWQPVWFQ-BONVTDFDSA-N	256.305	3.150	50	40	CGGB	biogenic
O=C(/C=C/c1ccccc1)[C@@H]1C[C@H]1Br	4280664	ZYXUUWXFTFPWJE-AFPRHGJPSA-N	251.123	3.052	50	40	CGGB	
CC1CCC(=C(C#N)C(=O)NCc2ccccc2)CC1	85050	UCDWPHPDDRUOHR-UHFFFAOYSA-N	268.360	3.333	50	40	CGGB	
Cc1ccccc1/C=C(\C#N)S(=O)(=O)c1ccccc1	111886	NXEPCPPJVZAHOA-LFIBNONCSA-N	283.352	3.333	50	40	CGGB	
C=CCO[C@@H](c1ccc2c(c1)OCO2)[C@@H](C)Br	1614630	KKHSRYAUYKCYOP-NOZJJQNGSA-N	299.164	3.442	50	40	CGGB	
COc1ccccc1/C=N/NC(=O)/C=C/c1ccc(C)cc1	9094799	LVRIDIJKHPOUOK-DUPDGBOPSA-N	294.354	3.167	50	40	CGGB	
Cc1[nH]c2ccccc2c1/C=C(\C#N)C(=O)N1CCCC1	409372134	LPFMVNNLLVUDKO-JLHYYAGUSA-N	279.343	3.006	50	40	CGGB	
O=C(Cl)c1cnc(Cl)nc1-c1ccccc1	34398249	TXEYGJHDDSYHNN-UHFFFAOYSA-N	253.088	3.176	50	40	CGGB	
C[C@@H](Br)C(=O)c1ccc(OCCF)cc1	72226515	GMUZXMROJSHPNS-MRVPVSSYSA-N	275.117	3.001	50	40	CGGB	
O=C(NCc1cccc(F)c1)c1ccc(CCl)cc1	37343244	LHCAHPOJPNBOIE-UHFFFAOYSA-N	277.726	3.495	50	40	CGGB	
CCSSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	5003728	LHLFYBCYHUOWLD-UHFFFAOYSA-N	260.296	3.263	50	40	CGGB	
COc1cccc2c1N(C(=O)CCl)C(C)(C)C=C2C	223234378	MIQVDXAGKXSRIA-UHFFFAOYSA-N	279.767	3.463	50	40	CGGB	
O=C(NN=Cc1ccco1)Nc1cccc(Cl)c1	245238406	NGVXMSPIQNGWFB-UHFFFAOYSA-N	263.684	3.089	50	40	CGGB	
O=C(CBr)c1cccc(F)c1Br	96373401	MXYYCYJHDAXBTP-UHFFFAOYSA-N	295.933	3.166	50	40	CGGB	
COCCn1c(C)cc(/C=C(\C#N)c2ccccn2)c1C	28941162	RFZHGGLFFCNVDP-LFIBNONCSA-N	281.359	3.211	50	40	CGGB	
O=C(NN=C1CCCCCCC1)c1ccccc1[N+](=O)[O-]	369841	YVTRLRKNGALFGM-UHFFFAOYSA-N	289.335	3.425	50	40	CGGB	
Cc1ccc(N/C=C2/C(=O)OC(=O)c3ccccc32)cc1C	103271445	MSFKDWXGXUNJSK-MHWRWJLKSA-N	293.322	3.453	50	40	CGGB	
Cc1cc(C(=O)CCl)c(C)n1-c1ccc2c(c1)OCO2	3289719	DFBQRLUVTMZNAA-UHFFFAOYSA-N	291.734	3.244	50	40	CGGB	
CCN(CC)C(=O)/C(C#N)=C/c1ccc(OC)c(Cl)c1	408774266	BUGYMMSHGHZFHI-XYOKQWHBSA-N	292.766	3.124	50	40	CGGB	
Cc1ccc(/C=N\NC(=O)c2cc3ccccc3cc2O)o1	15869379	AIUDRIPRYSVJGT-ZDLGFXPLSA-N	294.310	3.211	50	40	CGGB	
CC(C)(C)OOC(C)(C)C#CC1(O)CCCCC1	491413	KZUDCCMVSPPPHP-UHFFFAOYSA-N	254.370	3.210	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/C1=CC[C@H]2C[C@H]1C2(C)C	102400846	HVHLNAGGFVPXFB-JOUPJPQCSA-N	264.369	3.489	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1ccc2ccccc2c1	5047700	OCPOYALXTVXRED-GDNBJRDFSA-N	251.285	3.310	50	40	CGGB	
COc1ccc(/C=C(/C#N)C(=O)c2ccccc2OC)cc1	212661048	WSWBTBZDLZKVBL-KAMYIIQDSA-N	293.322	3.494	50	40	CGGB	
Fc1ccc(-c2noc(CCl)n2)cc1Br	45918668	LDJHGDBRCZIUEH-UHFFFAOYSA-N	291.507	3.377	50	40	CGGB	
Cl[C@H]1[C@@H]2[C@H]3CC[C@@H]4C3C3[C@H]2[C@@H]2[C@@H]1[C@H]1[C@H](Cl)[C@H]4[C@H]3[C@H]21	104289120	SMHJZFQASXJKMV-RGUUNOCKSA-N	281.226	3.471	50	40	CGGB	
COc1ccccc1NC(=O)NNc1ccccc1Cl	12774133	XDAVWJBLTOAKCH-UHFFFAOYSA-N	291.738	3.497	50	40	CGGB	
Cc1ccc(CNC(=O)/C(C#N)=C\c2ccccc2)cc1	6709284	KKXPFKWIQLEYRQ-BOPFTXTBSA-N	276.339	3.218	50	40	CGGB	
CC1CC(COc2ccc(C3CC(=O)OC(=O)C3)cc2)C1	217801881	BGAOLHJSGKEFKF-UHFFFAOYSA-N	288.343	3.059	50	40	CGGB	
O=C(O)c1cccc(Br)c1CBr	125137195	JQKPSTMLUCQGTF-UHFFFAOYSA-N	293.942	3.042	50	40	CGGB	
Fc1ccccc1CO[C@@H](CCl)CBr	110748205	XLWUDUMIKSNXPH-SECBINFHSA-N	281.552	3.345	50	40	CGGB	
COc1cc(C)ccc1C(=O)N/N=C/c1ccccc1C	408755759	PEDJZLLNFMNFHI-WOJGMQOQSA-N	282.343	3.076	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1cccn1Cc1ccccc1	1561737	FGXHDUQCSVYHNZ-RVDMUPIBSA-N	280.327	3.006	50	40	CGGB	
C/C(=N\NC(=O)C1CC1)c1ccc2ccccc2c1	4545203	OYKMGFNPWPHGAO-GZTJUZNOSA-N	252.317	3.090	50	40	CGGB	
Cc1ccn2c(C(=O)NN=C3CCCCCC3)c(C)nc2c1	409017870	GHDHHBQOPDIWDR-UHFFFAOYSA-N	298.390	3.391	50	40	CGGB	
COC(=O)/C(C#N)=C\c1ccc(-c2ccccc2F)o1	211415465	RDDDPSLQNGOTDA-NTMALXAHSA-N	271.247	3.166	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@H]2CC[C@@H]1C2)c1cc(Cl)ccc1O	4156310	CGKRQBJNWZFUNJ-FUBCUIIASA-N	292.766	3.197	50	40	CGGB	
COc1ccc(C(=O)N/N=C(\C)c2cc(C)ccc2C)cc1	8228649	XTIALKKBWMDHMO-XMHGGMMESA-N	296.370	3.466	50	40	CGGB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)c2ccc(O)cc2)C1	100004585	VPPQKVUYJXAKHG-OHTQGHCMSA-N	284.359	3.410	50	40	CGGB	
CCN(CC)c1ccc(/C=N/NC(=O)OC(C)(C)C)cc1	507191	REVNKPWSAVELMP-SFQUDFHCSA-N	291.395	3.391	50	40	CGGB	
O=C(CCl)N[C@@H](c1ccccc1)C1CCCC1	62146655	ZBPDWWZMWVJDOX-AWEZNQCLSA-N	251.757	3.273	50	40	CGGB	
CC(C)Cc1ccc([C@H](C)NC(=O)CCl)cc1	3394107	ZKJYXNBRCJSCAB-NSHDSACASA-N	253.773	3.301	50	40	CGGB	
O=C(CSCc1ccccc1)N/N=C/c1ccccc1	20248172	IISZXJNZZORRCP-GZTJUZNOSA-N	284.384	3.070	50	40	CGGB	
CCCCOc1ccc2ccccc2c1/C=N/NC(N)=O	41224218	BLOFUFGROPFULX-WOJGMQOQSA-N	285.347	3.021	50	40	CGGB	
N#Cc1cccc(OC[C@H](Br)C(F)(F)F)c1	82863618	ZYIFSESUXZTIEP-VIFPVBQESA-N	294.070	3.263	50	40	CGGB	
COc1ccc(C)cc1NC(=O)/C(C#N)=C/c1ccc(C)o1	17023950	JHHZLKRMDOYTSM-UKTHLTGXSA-N	296.326	3.451	50	40	CGGB	
O=C(N/N=C/c1ccccc1O)c1ccc2ccccc2c1	8520838	UDBPHZUMZVIFCA-XDHOZWIPSA-N	290.322	3.309	50	40	CGGB	
CC/C(=N\NC(=O)C1CCCCC1)c1ccc(O)cc1	12401987	JEGDYZHBUWLRKP-BMRADRMJSA-N	274.364	3.203	50	40	CGGB	
CCCCO[C@H](C)OC[C@H](Br)C(F)(F)F	1083807989	OSYBBAXOYLJMFU-YUMQZZPRSA-N	293.123	3.492	50	40	CGGB	
O=C(CCl)N(Cc1ccco1)Cc1cccs1	32117965	NHKLOXSXFODDMK-UHFFFAOYSA-N	269.753	3.109	50	40	CGGB	
CCCc1ccccc1N(COCC)C(=O)CCl	20282814	FXAQWRNJIWFTJC-UHFFFAOYSA-N	269.772	3.205	50	40	CGGB	in-vitro
Brc1ccc(CI)cc1	84844674	UEWQIQAATQLBJT-UHFFFAOYSA-N	296.933	3.384	50	40	CGGB	
O=C(N/N=C/c1cccc(F)c1)c1c[nH]c2ccccc12	258141	NPIGJSAGMFYJJD-DJKKODMXSA-N	281.290	3.071	50	40	CGGB	
COC(=O)c1[nH]cc(-c2ccc(F)cc2)c1N=C=S	13363182	QGNOPSYVEBZSHH-UHFFFAOYSA-N	276.292	3.342	50	40	CGGB	
N#C/C(=C/Nc1cc(Cl)ccc1Cl)C(N)=S	100423169	JTIJYKMWGOOSTM-WAYWQWQTSA-N	272.160	3.099	50	40	CGGB	
C/C(=N\NC(=O)CSc1ccccn1)c1ccc(C)cc1	4869555	HXYXJNVBJUBGCF-QGOAFFKASA-N	299.399	3.023	50	40	CGGB	
O=C(COc1ccc(C(=O)Cl)cc1)Nc1ccccc1	70461262	CNIKAEVEHIKGIM-UHFFFAOYSA-N	289.718	3.083	50	40	CGGB	
COC(/C=C/Nc1ccc(Cl)cc1)=C(C#N)C#N	100332067	KFVNASNTQWFFCV-VOTSOKGWSA-N	259.696	3.213	50	40	CGGB	
CC[C@H]1C[C@H]2CCC[C@@](NC(=O)[C@H](C)Cl)(C1)C2	102239209	OCXWIIXCVMUXFX-CIQGVGRVSA-N	257.805	3.479	50	40	CGGB	
N#C/C(=C\Nc1cc(Cl)ccc1Cl)C(N)=S	102628679	JTIJYKMWGOOSTM-AATRIKPKSA-N	272.160	3.099	50	40	CGGB	
Clc1nc(CBr)ccc1Br	144409910	ATMJKDPTGBBTQE-UHFFFAOYSA-N	285.366	3.392	50	40	CGGB	
CC(=O)N(/N=C1\Sc2ccccc2C1=O)c1ccccc1	12561922	KYSFXQOZNRWVLN-MSUUIHNZSA-N	296.351	3.342	50	40	CGGB	
O=C(N/N=C/c1ccc(F)cc1)c1cc2ccccc2o1	175731	XHHMDKNDWQTODN-VCHYOVAHSA-N	282.274	3.336	50	40	CGGB	
CCc1sc(C(=O)Cl)cc1Br	40451425	PLMQQVJPNPOWQW-UHFFFAOYSA-N	253.548	3.452	50	40	CGGB	
COC(=O)[C@@H](Cl)c1ccc(F)c(Br)c1	50977782	HLXBTQLQGYSJGQ-QMMMGPOBSA-N	281.508	3.041	50	40	CGGB	
Br[C@@H]1C=C[C@@H]2C=C[C@H]1C=C[C@@H]2Br	104278844	WYGQQLFFWLHGPJ-AATLWQCWSA-N	289.998	3.442	50	40	CGGB	
CCOC(=O)[C@H](Br)Cc1ccc(Cl)cc1	3178115	LJWCKJMAANUMCJ-SNVBAGLBSA-N	291.572	3.209	50	40	CGGB	
CC/C(C)=N\NC(=O)CCc1c[nH]c2ccccc12	16101888	XJWZZWIUMUDVFB-BOPFTXTBSA-N	257.337	3.003	50	40	CGGB	
COc1c(Cl)cc(C(=O)Cl)cc1Br	26508526	OWDDGDCEWVKRPJ-UHFFFAOYSA-N	283.936	3.490	50	40	CGGB	
N#C/C(=C\c1ccc(F)cc1)C(=O)c1ccc2c(c1)OCO2	44028888	QWPSUNKSIDXPLL-NTUHNPAUSA-N	295.269	3.344	50	40	CGGB	
O=c1cc(CBr)c2cccc(Cl)c2[nH]1	84194282	OAYSYHQBDYKCEK-UHFFFAOYSA-N	272.529	3.076	50	40	CGGB	
CN1/C(=C(\C#N)C(=O)CC(C)(C)C)Nc2ccccc21	100270084	IDVQCMSCXKJXSR-RVDMUPIBSA-N	269.348	3.289	50	40	CGGB	
C[C@@H]1CCc2c(sc3nc(CCl)nc(N)c23)C1	1425756	XGUMGXVSTFXNBK-ZCFIWIBFSA-N	267.785	3.137	50	40	CGGB	
COc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1O	408542263	IOJNDXHXBXWMCJ-ZSOIEALJSA-N	295.294	3.163	50	40	CGGB	
CN(C)c1ccc(CBr)cc1Br	169798043	NICPNKUVLKJLQF-UHFFFAOYSA-N	293.002	3.410	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccccc2)cc1Cl	6033690	LQSDSMPQOHYMRR-LICLKQGHSA-N	272.735	3.412	50	40	CGGB	
CC(C)COc1ccc(/C=N/NC(=O)c2ccccc2)cc1	169881398	PJKCSJCUZYKLPT-XDHOZWIPSA-N	296.370	3.485	50	40	CGGB	
CCCCCOC(=O)[C@@](C)(O)[C@H](Cl)c1ccccc1	1734162	ZQENDPKDDMWNDC-HIFRSBDPSA-N	284.783	3.451	50	40	CGGB	
Cn1cc(/C=N/NC(=O)OC(C)(C)C)c2ccccc21	408814042	PRMVFGQSCRVWDS-CXUHLZMHSA-N	273.336	3.037	50	40	CGGB	
CC/C(=N\NC(=O)c1ccoc1C)c1ccc(OC)cc1	17009600	LDIKYUWYHYZRTH-BMRADRMJSA-N	286.331	3.141	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1cccc(C(F)(F)F)c1	6179655	VDMBMCYYOMBQEP-POHAHGRESA-N	269.222	3.175	50	40	CGGB	
Cc1ccsc1/C=C(/C#N)C(=O)NC1CCCCC1	39396000	JLKORNRKZHSALN-XFXZXTDPSA-N	274.389	3.412	50	40	CGGB	
CCCOc1ccccc1C(=O)CBr	72220108	QMSYLPLCZRJXSJ-UHFFFAOYSA-N	257.127	3.053	50	40	CGGB	
C[C@H](Cl)/C=C/CSN1C(=O)c2ccccc2C1=O	3022351	NMHYNBRMGFCAEJ-MOVJSRMASA-N	281.764	3.114	50	40	CGGB	
Cc1ccc(C)c(OCC(=O)N/N=C/C=C/c2ccco2)c1	3025569	CUGPRAGYDJZUAI-OBQYLLBLSA-N	298.342	3.091	50	40	CGGB	
O=C1O[C@H](CBr)CN1c1ccc(Cl)cc1	59903997	LLLOCFSPYKDCOM-SECBINFHSA-N	290.544	3.060	50	40	CGGB	
O=C(CCl)N1N=C(c2ccsc2)C[C@@H]1c1ccco1	71924229	NWBNTIHXXKYHTO-LLVKDONJSA-N	294.763	3.258	50	40	CGGB	
Cc1cc(C)c2c(c1)C[C@H](CI)O2	218742870	SRAMCPBTQPTDGU-SNVBAGLBSA-N	288.128	3.042	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1O)c1ccc(C)c(C)c1	5684103	AFNNJETWHDZNEI-QGOAFFKASA-N	282.343	3.163	50	40	CGGB	
O=[N+]([O-])c1cccc(OCCCCBr)c1	1750472	DMPBIOHWAIAQPA-UHFFFAOYSA-N	274.114	3.149	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccco1	12362482	UBCLOHFJILJJFQ-OQLLNIDSSA-N	262.696	3.087	50	40	CGGB	
CN(NC(=O)Nc1nc2ccccc2s1)c1ccccc1	54925370	LSPFCNNXLDUPHW-UHFFFAOYSA-N	298.371	3.469	50	40	CGGB	
COC(OC)c1cc(C(F)(F)F)ccc1C(=O)CCl	199753641	DQBWFRXSMMZEDR-UHFFFAOYSA-N	296.672	3.418	50	40	CGGB	
N#C/C(=C\c1ccco1)C(=O)Nc1ccccc1Cl	5771464	OLDNYOJHHFWXSV-CSKARUKUSA-N	272.691	3.479	50	40	CGGB	
C/C(=C\c1ccccc1)C/C=N/NC(=O)c1ccccn1	5369332	UCHIFQYNEGQCND-ORSZPIRQSA-N	279.343	3.291	50	40	CGGB	
COc1ccc(C(=O)N/N=C(\C)c2ccc(C)cc2)cc1	5380104	ANBVIUACZPGFFQ-QGOAFFKASA-N	282.343	3.158	50	40	CGGB	
CCOC(=O)[C@@H](Br)Cc1ccc(Cl)cc1	3178116	LJWCKJMAANUMCJ-JTQLQIEISA-N	291.572	3.209	50	40	CGGB	
O=CCCCc1ccc(N(CCCl)CCCl)cc1	1723383	HUIZMVVIRCIOPG-UHFFFAOYSA-N	288.218	3.492	50	40	CGGB	
O=C(Cl)C[C@H](C(=O)Cl)c1ccccc1Cl	100687968	VHEVLETXZDYESI-ZETCQYMHSA-N	265.523	3.345	50	40	CGGB	
N#CC1=C[C@@H]2C[C@H]1c1ccc(I)cc12	45071094	HIZRCBRFZUHSPH-RDDDGLTNSA-N	293.107	3.326	50	40	CGGB	
FC(F)(F)OC1CCC(CBr)CC1	952958930	DTMMGULZMGGZDS-UHFFFAOYSA-N	261.081	3.477	50	40	CGGB	
O=C/C(=C\Nc1ccccc1O)c1nc2ccccc2o1	3013043	BRVWRJXJKCWISW-PKNBQFBNSA-N	280.283	3.185	50	40	CGGB	
Cc1ccc(CC(=O)N/N=C/c2cccs2)cc1C	6438924	DHMYJVUIESDTTJ-MHWRWJLKSA-N	272.373	3.058	50	40	CGGB	
COC(=O)c1sc(C(C)(C)C)cc1NC(=O)CCl	159943	WCWPORZBIXCMTI-UHFFFAOYSA-N	289.784	3.010	50	40	CGGB	
CCCCCCCOCCOCCOCCCl	100077078	GYXPWQRAJFPASP-UHFFFAOYSA-N	266.809	3.245	50	40	CGGB	
C/C(=N/NC(=O)c1cccc(C)c1)c1cccc([N+](=O)[O-])c1	17201665	RAQCHEDSTQUWNA-ATVHPVEESA-N	297.314	3.057	50	40	CGGB	
C[C@@H](c1ccc(F)cc1)N(C(=O)CCl)C1CC1	79418772	PZQREWOSKJCECG-VIFPVBQESA-N	255.720	3.117	50	40	CGGB	
O=C(N/N=C\c1ccc2c(c1)CCC2)Nc1ccccc1	37246052	GLUJJLUPUXEWFW-PDGQHHTCSA-N	279.343	3.331	50	40	CGGB	
C[C@H](Cl)C(=O)N1CCC(Cc2ccccc2)CC1	8183772	CQLIJZZEHQCIPO-LBPRGKRZSA-N	265.784	3.095	50	40	CGGB	
Cc1ccc(C(C)C)cc1NC(=O)NCCCl	1614921	KAMVLBBCWFPLHN-UHFFFAOYSA-N	254.761	3.479	50	40	CGGB	
CCCCOC(=O)[C@@](C)(O)[C@H](Cl)c1ccccc1	1734166	CPPXLCOCXDTFNI-OCCSQVGLSA-N	270.756	3.061	50	40	CGGB	
COc1ccc(Cl)cc1C(=O)NN=C1CCCC1	482946	YCGAQAQLLLVFIC-UHFFFAOYSA-N	266.728	3.008	50	40	CGGB	
CC/C(=N\NC(=O)c1ccco1)c1ccc(C)cc1	5385034	DBOZGRDZPMOMNB-DTQAZKPQSA-N	256.305	3.132	50	40	CGGB	
O=C(Cl)[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1	45952623	DNBYYJRTNMXZDL-LURJTMIESA-N	292.549	3.112	50	40	CGGB	
N#C/C(=C/c1ccc(Cl)cc1Cl)C(N)=S	104563	VZFULLMAHIALTN-CLTKARDFSA-N	257.145	3.186	50	40	CGGB	
N#Cc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)cc1	52410738	ABAPTDHRZORQGC-FYJGNVAPSA-N	299.333	3.475	50	40	CGGB	
O=C(N/N=C1\C[C@H]2C=CC[C@@H]12)c1ccc2ccccc2c1O	17022873	SJIRYCGTTPHHJR-IEFMBFDVSA-N	292.338	3.227	50	40	CGGB	
CC[C@H](Br)C(=O)Nc1cc(C)cc(C)c1	9095750	OBCHOWHJLYHVES-NSHDSACASA-N	270.170	3.415	50	40	CGGB	
BrCc1cc(OCc2ccccc2)no1	202491520	KYXPGDNQDZSSDV-UHFFFAOYSA-N	268.110	3.149	50	40	CGGB	
COc1ccc2c(c1)OCC(/C=C(\C#N)c1ccccn1)=C2	12543587	WYVGPLSJHLEUTG-OQLLNIDSSA-N	290.322	3.473	50	40	CGGB	
Cc1cc(C)n(C(=O)/C(C#N)=C/c2ccc(Cl)cc2)n1	408980744	XAQUHSPJYWOQKJ-MDWZMJQESA-N	285.734	3.401	50	40	CGGB	
N#Cc1ccc(C(Br)Br)c(F)c1	45328524	UUDQIKQCSRPDKR-UHFFFAOYSA-N	292.933	3.486	50	40	CGGB	
CCOC(=O)[C@]12CC[C@](C)([C@@H]1Br)C2(C)C	85398857	PVVFCCWEDBKAKD-AXTRIDKLSA-N	275.186	3.139	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)cc1)c1cccc([N+](=O)[O-])c1	223627	AZRQERLCWMQGMZ-SFQUDFHCSA-N	297.314	3.057	50	40	CGGB	
Cc1ccc2cc(C(=O)NN(C)c3ccccc3)[nH]c2c1	12869957	JZGLEAIAEYXQDC-UHFFFAOYSA-N	279.343	3.258	50	40	CGGB	
Fc1cc(OCCBr)ccc1Cl	75914055	ZGQWGUISDHQVHM-UHFFFAOYSA-N	253.498	3.253	50	40	CGGB	in-vitro
CCOc1ccc(-c2nc(CCl)n[nH]2)cc1OCC	85385579	IZXYINFBFAGJGL-UHFFFAOYSA-N	281.743	3.008	50	40	CGGB	
CC1=CCCC(C)(C)[C@@H]1CC/C(C)=N/NC(N)=O	5031534	XZDSTFGWDLXECL-PILJQMSFSA-N	251.374	3.193	50	40	CGGB	
Br[C@H]1CC[C@@H]2CCN(Cc3ccccc3)[C@H]12	952958894	FFBAFPIPQACUQD-RDBSUJKOSA-N	280.209	3.434	50	40	CGGB	
COC(=O)c1ccc(C(=O)CCCCCl)cc1	575362557	XXNSHZSYOPGYOD-UHFFFAOYSA-N	254.713	3.065	50	40	CGGB	
COc1cc(OC)cc(C(=O)NN=C2CCCCCC2)c1	6685691	WCFWQDHZEFBHNX-UHFFFAOYSA-N	290.363	3.144	50	40	CGGB	
N#C/C=C1/[C@H]2[C@H]3C=C[C@@H]4C3C3[C@H]5[C@@H]6[C@H]([C@H]1C[C@H]6/C(=C\C#N)[C@@H]54)[C@@H]32	104291296	GLRCUDFZDJUISA-IXCMXMOMSA-N	298.389	3.322	50	40	CGGB	
COc1ccc(OC(=O)/C(C#N)=C/c2ccccc2)cc1	408755229	ZQPDTKZLUCIAIV-SDNWHVSQSA-N	279.295	3.208	50	40	CGGB	
CCS(=O)(=O)c1ccc(CCl)c2ccccc12	85393944	MZVYDQBKIZVDLX-UHFFFAOYSA-N	268.765	3.372	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccc3c(c2)CCC3)cc1	19864954	SKRPHBYXZBWZDS-XDHOZWIPSA-N	278.355	3.248	50	40	CGGB	
N#Cc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1	361451	PAUUKFBAGMYJDD-YBFXNURJSA-N	289.294	3.068	50	40	CGGB	
CCc1ccc(/C=N/NC(=O)Cc2ccc(C)cc2C)o1	20194901	VLLBCEMPXJOMBS-WOJGMQOQSA-N	284.359	3.152	50	40	CGGB	
N#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1cccc(C#N)c1	408566894	IYWMEQUSQKRZLO-NSIKDUERSA-N	291.266	3.236	50	40	CGGB	
N#C/C(=C/c1cccc2ccccc12)C(=O)NC1CC1	72283584	FMDAPNOHAOOBTM-UVTDQMKNSA-N	262.312	3.025	50	40	CGGB	
ClCCCOC(OCCCCl)OCCCCl	196377140	ZJZLMBIBWLHAPY-UHFFFAOYSA-N	293.618	3.207	50	40	CGGB	
CC(C)c1cc(C(=O)N/N=C/c2ccc(O)cc2)cs1	17022106	GVFBGODRDGDBDR-LZYBPNLTSA-N	288.372	3.341	50	40	CGGB	
Fc1cc(CBr)cc(OC(F)F)c1	38530025	SZFFWIBFEJPELW-UHFFFAOYSA-N	255.033	3.322	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1	37406150	KGYLCQVDVOGHIU-AUWJEWJLSA-N	299.714	3.107	50	40	CGGB	
FC(F)(F)[C@@](F)(Br)CBr	71790157	HTJGTNQHWCNXJO-UWTATZPHSA-N	273.849	3.004	50	40	CGGB	
NC(=O)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1	48471	YXYICHJBIBWVIR-OMCISZLKSA-N	298.129	3.256	50	40	CGGB	
CSS(=O)(=O)C(c1ccccc1)c1ccccc1	1681579	MLYFRQGXWZHJSU-UHFFFAOYSA-N	278.398	3.469	50	40	CGGB	
CC(=O)c1sc2nc(C)cc(C)c2c1NC(=O)CCl	3888780	KDSYDKPWWBAQOX-UHFFFAOYSA-N	296.779	3.293	50	40	CGGB	
C[C@H]1CCCC/C1=N\NC(=O)c1c[nH]c2ccccc12	4499075	DTQQKWFQHWULHH-KEVMXDQOSA-N	269.348	3.464	50	40	CGGB	
CC(C)[C@@H](Br)C(=O)Nc1ccccc1F	19477006	YQQTWZCTTQOPDD-SNVBAGLBSA-N	274.133	3.184	50	40	CGGB	
COc1cc(/C=C(\C#N)c2ccccn2)c2c(c1)C[C@@H](C)O2	96316192	QGCUMKOUEDWYHV-AZZDOICSSA-N	292.338	3.478	50	40	CGGB	
Cn1c(SCCCCl)nnc1-c1cccc(F)c1	228977345	XMUAOTWIXBXCDC-UHFFFAOYSA-N	285.775	3.342	50	40	CGGB	
COc1cccc(NC(=O)/C(C#N)=C/c2ccc(F)cc2)c1	16409799	XLAZMSXRBWSZKK-UKTHLTGXSA-N	296.301	3.380	50	40	CGGB	
CC(C)[C@H](Br)C(=O)N(C)C1CCCCC1	19431290	AYGRHGZTYRNMCG-NSHDSACASA-N	276.218	3.197	50	40	CGGB	
O=C(CCl)Nc1ccc(Cl)c(Br)c1	559385	GRJDVYPAFXZFIH-UHFFFAOYSA-N	282.952	3.280	50	40	CGGB	
COc1cc(/C=C(\C#N)C(=O)C(C)(C)C)ccc1OCC#N	6305926	QESUOBAOQAWXHA-UKTHLTGXSA-N	298.342	3.120	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/[C@H]2CC=CCC2)c(C)c1	6052768	RKARFPLKCJCMAJ-MPMPPSQCSA-N	256.349	3.375	50	40	CGGB	
COc1c(CSC#N)cc(C)cc1CSC#N	2528054	RZSPVKPPHKGIQA-UHFFFAOYSA-N	264.375	3.432	50	40	CGGB	
CC/C(=N\NC(=O)CNc1ccc(C)cc1)c1ccccc1	12401989	BVBJWWZAFFDJND-LVZFUZTISA-N	295.386	3.337	50	40	CGGB	
N#C/C(=C/C=C/c1ccco1)C(=O)Nc1ccccc1	67647732	JAFQQLUMIISYLF-ZKODCJBISA-N	264.284	3.381	50	40	CGGB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)c2ccncc2)C1	100006662	DFJXENPTGLEKTN-QFVIEVDGSA-N	269.348	3.100	50	40	CGGB	
COc1cccc(/C=C(\C#N)c2nnc3n2CCCCC3)c1	5069627	ULJJNGHAJICQBZ-GXDHUFHOSA-N	294.358	3.077	50	40	CGGB	
Cc1ccccc1NC(=O)/C(C#N)=C/c1ccco1	5756250	FHXFUWDPRZPNHB-FMIVXFBMSA-N	252.273	3.134	50	40	CGGB	
Clc1cccc(C2=NO[C@H](CBr)C2)c1	217841306	ZXWWLTQRFGVSLJ-VIFPVBQESA-N	274.545	3.228	50	40	CGGB	
CCn1nc(-c2ccccc2)cc1C(=O)CBr	40227640	QWHVFAPPDORHCD-UHFFFAOYSA-N	293.164	3.148	50	40	CGGB	
CC(=C/c1ccccc1)/C=N/NC(=O)c1ccccc1O	3099436	PTFJZIGXQCFUJM-APKIYPECSA-N	280.327	3.211	50	40	CGGB	
C=C(Cl)CN(CC(=C)Cl)NC(=O)Cc1ccccc1	1592364	CWELNYPPNLEBNG-UHFFFAOYSA-N	299.201	3.067	50	40	CGGB	
O=[N+]([O-])c1ccc2oc(CBr)cc2c1	2570179	SFJHMWIZTGVIBR-UHFFFAOYSA-N	256.055	3.236	50	40	CGGB	
COc1ccc(CCl)c(Br)c1OC	1593642	CKEFWNYZWWCHCG-UHFFFAOYSA-N	265.534	3.205	50	40	CGGB	
C/C=C1\CN2CC[C@]34C(=C(C#N)[C@H]1C[C@H]23)Nc1ccccc14	61992877	GTNLDXLCDFAWKQ-QVCZRPKSSA-N	289.382	3.182	50	40	CGGB	biogenic
Cc1ccc(N2CCCCC2)c(NC(=O)CCl)c1	34776824	IVMPGAUTHINYCR-UHFFFAOYSA-N	266.772	3.163	50	40	CGGB	
CO[P@@](=O)(F)OC1CC(C)(C)N([O])C(C)(C)C1	205138555	DHXMDYMRGVNYRH-KRWDZBQOSA-N	268.245	3.094	50	40	CGGB	
CCN1c2ccc(/C=N/NC(C)=O)cc2C(C)=CC1(C)C	208506496	QRDKTXHRFRYSJL-WOJGMQOQSA-N	285.391	3.178	50	40	CGGB	
C/C(=N\NC(=O)c1cccc(C)c1)c1oc(C)cc1C	243303	SWPRWOYWVJQUFI-GHRIWEEISA-N	270.332	3.359	50	40	CGGB	
O=C(Nc1cccc(Cl)c1)[C@@H](Cl)CCl	1682841	AESUYRPKXZFOSC-QMMMGPOBSA-N	252.528	3.125	50	40	CGGB	
COc1ccc2nc(NC(=O)CCCCl)sc2c1	3183236	OJTHQCSSALIIEU-UHFFFAOYSA-N	284.768	3.262	50	40	CGGB	
CCc1nc(NC(=O)/C(C#N)=C\c2ccco2)sc1C	48804967	QRDDUPSZABTYDF-YFHOEESVSA-N	287.344	3.153	50	40	CGGB	
ClCc1nnc(-c2cc3c(s2)CCCC3)o1	4204722	XTEOUMDQPOTKSQ-UHFFFAOYSA-N	254.742	3.416	50	40	CGGB	
CCn1cccc1/C=C(/C#N)c1ccc([N+](=O)[O-])cc1	409201988	PSBRUSAWNKEVAQ-RAXLEYEMSA-N	267.288	3.480	50	40	CGGB	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N=C=S	70461494	CWQVVUTYUWNRDG-LURJTMIESA-N	276.144	3.390	50	40	CGGB	
O=C(Cl)c1cc2cc(Br)ccc2[nH]1	89203528	DGWZYBMYEFYIOM-UHFFFAOYSA-N	258.502	3.309	50	40	CGGB	
C#CC[C@](O)(CC(C)C)[C@@H](Br)C(C)C	238170025	PTDCMECLSGWDBH-RYUDHWBXSA-N	261.203	3.206	50	40	CGGB	
O=C(c1ccccc1)[C@@H](Br)CBr	196163606	WAPGMVIKODHYAW-QMMMGPOBSA-N	291.970	3.028	50	40	CGGB	
COc1ccc(/C(=C/C=C(C#N)C#N)N2CCCC2)cc1	16215764	VWBMFPNHWRCGBH-MFOYZWKCSA-N	279.343	3.105	50	40	CGGB	
Cc1nc2ccccc2c2c1C[C@@H](CBr)O2	84522	OJJRSJALMJTZDF-VIFPVBQESA-N	278.149	3.242	50	40	CGGB	
Cc1ccsc1/C=C(\C#N)C(=O)Nc1ccc(O)cc1	408792371	BASKTDQWPYAIIW-DHZHZOJOSA-N	284.340	3.308	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)n2nc(C)cc2C)cc1C	408980468	WTPUBVVVOZNYIA-OQLLNIDSSA-N	295.342	3.064	50	40	CGGB	
C[C@@H](CBr)C(=O)c1c[nH]c2ccccc12	34925369	JTWUXTPDINXFJR-QMMMGPOBSA-N	266.138	3.382	50	40	CGGB	
O=C(N=C=S)c1ccc(Br)cc1Cl	37367649	GIDLMCNLDSIDFG-UHFFFAOYSA-N	276.542	3.346	50	40	CGGB	
Cc1ccccc1NC(=O)NNc1cccc(Cl)n1	480143	RRMFKKIYKWRHKB-UHFFFAOYSA-N	276.727	3.192	50	40	CGGB	
N#CC(C#N)=Cc1cccc(OC(F)(F)C(F)F)c1	2766527	SDVWOSVZNKUTEK-UHFFFAOYSA-N	270.185	3.354	50	40	CGGB	
C/C(=N/NC(=O)c1cccc(Cl)c1)c1ccco1	33303421	SDSBIXZBROTQIP-DHDCSXOGSA-N	262.696	3.087	50	40	CGGB	
CN(C)c1cccc2c(C=C(C#N)C#N)ccc(N(C)C)c12	3183033	NZSYHEPXSXAHFI-UHFFFAOYSA-N	290.370	3.402	50	40	CGGB	aggregator
O=NN(CCCl)C(=O)Nc1ccc(Cl)cc1	4887515	APSQGOLQJUZDNO-UHFFFAOYSA-N	262.096	3.094	50	40	CGGB	
O=C(NCc1ccccc1)[C@H](Cl)c1ccccc1	3159402	PPKWFXHUJIGMNJ-CQSZACIVSA-N	259.736	3.283	50	40	CGGB	
COc1ccc(-c2nc(CCl)c(C)o2)c(OC)c1	3913615	YXOAUKGFLSUASV-UHFFFAOYSA-N	267.712	3.406	50	40	CGGB	
CCCC(CCC)=NNC(=O)c1ccc(OC)cc1	5307915	DXBNKUPXHLBMPD-UHFFFAOYSA-N	262.353	3.381	50	40	CGGB	
CCc1cccc(CC)c1NC(=O)NN(CC)CC	1590478	FLTGMZUJZUJBDF-UHFFFAOYSA-N	263.385	3.190	50	40	CGGB	
O=C(N/N=C/c1ccc(F)cc1)[C@H]1C[C@H]1c1ccccc1	1445397	NCBTUQNFIUKSKN-DDMUGZQBSA-N	282.318	3.080	50	40	CGGB	
CC(C)=NNC(=O)CCSc1ccc(Cl)cc1	5283322	GGQFQHAOZLBEPW-UHFFFAOYSA-N	270.785	3.334	50	40	CGGB	
Cc1ccc(/C=N\NC(=O)Cc2cc(C)ccc2C)cc1	409365913	SILGVVOSVVGCBI-UNOMPAQXSA-N	280.371	3.305	50	40	CGGB	
N#Cc1ccc(C(=O)CCCCBr)cc1F	381578262	ZGHMLPRUZFLDIY-UHFFFAOYSA-N	284.128	3.445	50	40	CGGB	
O=C(CCl)O[C@H]1CCCC[C@@H]1c1ccccc1	1586567	MBVXBOPJPQOKSX-OLZOCXBDSA-N	252.741	3.495	50	40	CGGB	
O=C(c1cccs1)[C@H](Br)CBr	307070356	FAWQXDHAVAESGR-RXMQYKEDSA-N	297.999	3.089	50	40	CGGB	
CCCCCCC[C@H](Cl)[C@H](O)CC#CC#C[C@@H](O)CC	607857639	GFWWFMZKMBIHDK-YESZJQIVSA-N	298.854	3.483	50	40	CGGB	biogenic,in-vitro
C[C@@H](NC(=O)/C(C#N)=C/c1ccccc1)c1ccccc1	5696635	KYKHXWJYXRFVHT-RFRKOGIWSA-N	276.339	3.471	50	40	CGGB	
N#CC(C#N)=CN=c1ccn(Cc2ccc(Cl)cc2)cc1	16401958	MMXPMCFGRNSEHG-UHFFFAOYSA-N	294.745	3.022	50	40	CGGB	
Cc1cc(C(=O)CCl)c(C)n1Cc1ccco1	1465780	FESSGZXDFUKCDD-UHFFFAOYSA-N	251.713	3.168	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1O)c1cc(C)ccc1C	7950479	SAQDWNZPCPZPQJ-QGOAFFKASA-N	282.343	3.163	50	40	CGGB	
Cc1onc(-c2ccccc2)c1-c1nnc(CCl)o1	4205048	LGQHRDLTGASXNL-UHFFFAOYSA-N	275.695	3.439	50	40	CGGB	
C/C(Cc1ccccc1)=N/NC(=O)c1cccc(F)c1	6157784	GHHJVLNHTBZREF-PDGQHHTCSA-N	270.307	3.174	50	40	CGGB	
C/C(=N\NC(=O)CSc1ccccc1)C(C)(C)C	408776721	QSWFWIOGMNKLND-RVDMUPIBSA-N	264.394	3.317	50	40	CGGB	
CC(=O)N[C@H](SCc1ccccc1)C(Cl)Cl	98047977	SIYDWMSXTNNURE-LLVKDONJSA-N	278.204	3.186	50	40	CGGB	
O=C1ON=C(CCl)/C1=C\c1c(F)cccc1Cl	34926700	OAPIAYBPRPBRLS-QPJJXVBHSA-N	274.078	3.014	50	40	CGGB	
CCOc1ccc(Cl)cc1C(=O)CBr	96887470	PRSPHOGEBJDYAN-UHFFFAOYSA-N	277.545	3.316	50	40	CGGB	
CCOC(=O)c1ccccc1C(=O)CCCCCl	575362032	WLZSCVYMBFYNBP-UHFFFAOYSA-N	268.740	3.455	50	40	CGGB	
N#C/C(=C\c1ccccc1)C(=O)Nc1ccccc1F	3245103	VHTDABNHAIJPLD-JLHYYAGUSA-N	266.275	3.371	50	40	CGGB	
CC(C)(CCl)C(=O)NCCc1ccccc1Cl	2570330	VRRFXCMOQBCUAT-UHFFFAOYSA-N	274.191	3.264	50	40	CGGB	
COc1ccccc1N/C=C(\C#N)C(=O)Nc1ccccc1	57413904	SPHWRIMTBKZKPI-OUKQBFOZSA-N	293.326	3.153	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C/Nc1ccc([N+](=O)[O-])cc1	5520052	LTQJFWJELMGNMM-MDZDMXLPSA-N	273.292	3.029	50	40	CGGB	
COCCn1c(C)cc(/C=C(\C#N)C(=O)C(C)(C)C)c1C	6787916	DELQMOGTKNZSEI-XNTDXEJSSA-N	288.391	3.274	50	40	CGGB	
COC(=O)CCCCCCCCBr	32223464	UEWKXXYDRZHKCR-UHFFFAOYSA-N	251.164	3.285	50	40	CGGB	
CCOc1c(F)cc(CBr)cc1F	38529883	SFMOQKHETBGLAR-UHFFFAOYSA-N	251.070	3.258	50	40	CGGB	
C/C(=N\NC(=O)CCc1ccccc1)c1oc(C)cc1C	219346	YNEPFNHMAQKLQN-NBVRZTHBSA-N	284.359	3.369	50	40	CGGB	
CCC1(CC)Cc2ccccc2C(=C(C#N)C#N)N1	4854591	JQCBEYCTZSAIOE-UHFFFAOYSA-N	251.333	3.149	50	40	CGGB	
CCCC(CCC)=NNC(=O)C(=O)Nc1ccccc1C	58885870	BJVNPFGNEMRDOI-UHFFFAOYSA-N	289.379	3.006	50	40	CGGB	
C/C=C/C=N/NC(=O)c1ccc(Cl)c(Cl)c1	2748238	NTVUDBHMWRRBFG-YJUQPVICSA-N	257.120	3.285	50	40	CGGB	
Cc1occc1C(=O)N/N=C/c1c(C)n(C)c2ccccc12	4045393	SMOVNBSAAFIQRU-VCHYOVAHSA-N	295.342	3.152	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(C)cc1)c1cccs1	409364123	NDJCAVZFXDQMRF-FOWTUZBSSA-N	272.373	3.139	50	40	CGGB	
C/C(CCc1ccccc1)=N\NC(=O)Cc1ccccc1	408775512	HSGXUNKEBGVAKZ-XDJHFCHBSA-N	280.371	3.354	50	40	CGGB	
O=S(=O)(C[C@@H](Cl)c1ccccc1)c1ccccc1	568182	YVOMCLUOJIZFBQ-CQSZACIVSA-N	280.776	3.440	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2cccc(F)c2)cc1	241199	ZDOLGJOZAAQEMR-UKTHLTGXSA-N	296.301	3.380	50	40	CGGB	
C/C(=N/NC(=O)C1CCCCC1)c1ccc([N+](=O)[O-])cc1	358395	RJRYRUHUDNUOIX-WJDWOHSUSA-N	289.335	3.015	50	40	CGGB	
CC(=O)Nc1ccc(C(C)(C)C)cc1NC(=O)CCl	163012	RFBIINZIJULPTR-UHFFFAOYSA-N	282.771	3.120	50	40	CGGB	
CC1=C(C#N)C(CCc2ccccc2)C(C#N)=C(C)N1	19419667	IUAOKWOGYIFBMX-UHFFFAOYSA-N	263.344	3.434	50	40	CGGB	
CCC/C(=N\NC(=O)c1ccc(O)cc1O)c1ccccc1	12403861	SLFYDMIJKFJHEU-OBGWFSINSA-N	298.342	3.032	50	40	CGGB	
O=C1C[C@@](Cc2ccccc2)(c2ccccc2)OO1	68571842	NIISGDLNYBGNAT-INIZCTEOSA-N	254.285	3.003	50	40	CGGB	
N#C[C@@H](C(=O)N/N=C/C=C/c1ccccc1)c1ccccc1	409198395	FNBFWVOAARTRGL-MVSKOODASA-N	289.338	3.109	50	40	CGGB	
COc1ccc2[nH]cc(C(=O)CCBr)c2c1	199769082	BSUMUAAJOOBCET-UHFFFAOYSA-N	282.137	3.144	50	40	CGGB	
CCOc1ccc(CBr)cc1OCC	12504946	VVNSNXULBFLUQP-UHFFFAOYSA-N	259.143	3.379	50	40	CGGB	
CCCC[C@@H](N)CSSC[C@H](N)CCCC	1635078	RZBYAJLLZSNUFB-VXGBXAGGSA-N	264.504	3.403	50	40	CGGB	
O=C(CCl)c1c[nH]c2cc(Br)ccc12	20269455	QDIVCLICYPFSFU-UHFFFAOYSA-N	272.529	3.352	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2)o1	173333	GXUYXTDWQFBOMX-FMIVXFBMSA-N	252.273	3.134	50	40	CGGB	
O=C(NN=C1CCCCCCC1)c1cccc([N+](=O)[O-])c1	224915	DFYDGMQQDNPMKB-UHFFFAOYSA-N	289.335	3.425	50	40	CGGB	
CC(C)=C1CC[C@@H](C)C/C1=N/NC(=O)c1ccncc1	4727094	PILFNOXHJIGAJR-LOPKLFAVSA-N	271.364	3.324	50	40	CGGB	
Cc1cc(C(=O)CCl)c(C)n1CC(F)(F)F	2640185	NWRKQCMVUKGCER-UHFFFAOYSA-N	253.651	3.089	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1ccccc1C(=O)c1ccccc1	3278105	SOVFDEUNELESDN-LLVKDONJSA-N	287.746	3.483	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1c(C)c(C)cc(C)c1C	42462	VLMDCIXNTCMZIR-RIYZIHGNSA-N	257.333	3.390	50	40	CGGB	
CCOC(=O)/C(C#N)=C/C=C(\Cl)c1ccccc1	2385029	GWKRZAVKKRRRQL-UQXQTEIVSA-N	261.708	3.279	50	40	CGGB	
CCc1nc2ccccc2c(NC(=O)CCl)c1C	210012	DFECQWRSHXBPRF-UHFFFAOYSA-N	262.740	3.283	50	40	CGGB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/NC(=O)c1ccc(O)cc1	101548308	PYVYEVPSUSUSAY-LGGWSSHESA-N	284.359	3.100	50	40	CGGB	
ClCc1ccccc1-c1nn2c(CCl)nnc2s1	100677538	BBKRMNXRCDXRIS-UHFFFAOYSA-N	299.186	3.330	50	40	CGGB	
CC(=O)C1=C(C)N2CCSC2=C(C#N)[C@@H]1c1ccccc1	67257867	DOYIPKPGKZSEPB-INIZCTEOSA-N	296.395	3.431	50	40	CGGB	
COc1ccc(/C=C(\C#N)c2ccccn2)cc1F	9379456	JSVJKKDZJUPXJM-XYOKQWHBSA-N	254.264	3.293	50	40	CGGB	
COc1ccc(/C=C/C(=O)N/N=C/c2cccc(C)c2)cc1	409055315	DUPKSXXITKGONE-UQNIYPKTSA-N	294.354	3.167	50	40	CGGB	
CSc1ccc(/C=N\NC(=O)c2ccc(C)cc2)cc1	33319281	DMGABCWXEPWKIA-BOPFTXTBSA-N	284.384	3.481	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@H]2CC[C@@H]1C2)[C@@H]1C[C@@H]1c1ccccc1	16667507	MAYMNKZQJBDATR-ZWMWIEOFSA-N	282.387	3.328	50	40	CGGB	
C[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccc(F)cc1	6455757	BFIROOYMHLPYQG-FZHYZTHSSA-N	286.350	3.428	50	40	CGGB	
CCOc1cc(C=O)ccc1OCCCBr	8731602	NYBMHYIEWQVBOX-UHFFFAOYSA-N	287.153	3.062	50	40	CGGB	
IC1C=CN(Cc2ccccc2)C=C1	101175615	ASXNJFXUFNNDQC-UHFFFAOYSA-N	297.139	3.333	50	40	CGGB	
CC(C)Oc1ccc([N+](=O)[O-])cc1CBr	35415088	PTVGPAWJRQOLSR-UHFFFAOYSA-N	274.114	3.277	50	40	CGGB	in-vitro
CCOC(=O)[C@@H](Cc1ccccc1Cl)SC#N	2334607	HOLQXGJVPUPICN-LLVKDONJSA-N	269.753	3.028	50	40	CGGB	
CCc1ccc(Cc2cnc(NC(=O)CCl)s2)cc1	8338028	KTLWZKRMZRBCFH-UHFFFAOYSA-N	294.807	3.474	50	40	CGGB	
O=C(N/N=C\c1ccc2c(c1)CCC2)c1cccs1	31719661	DZUAJTNFLLRJFL-YBEGLDIGSA-N	270.357	3.001	50	40	CGGB	
CCc1ccccc1NC(=O)[C@H](Br)CC	32919629	FZKYOLIVXMTRIO-SNVBAGLBSA-N	270.170	3.361	50	40	CGGB	
Cc1ccc(Cl)cc1C[C@H](Br)C(=O)O	76447067	UXHTWLHOAMMIEA-VIFPVBQESA-N	277.545	3.039	50	40	CGGB	
O=C(Cl)[C@H]1CC(=O)N(c2ccc(-c3ccccc3)cc2)C1	45954008	BUJKLBVGHQVXGW-AWEZNQCLSA-N	299.757	3.472	50	40	CGGB	
FC(F)(F)C(F)(F)CCCI	95933128	ZQCPBKBTQGUGKL-UHFFFAOYSA-N	287.997	3.399	50	40	CGGB	
Cc1ccc(S(=O)(=O)O/C=C(/C#N)c2ccccc2)cc1	95864397	VODDZCKFFOOWGT-QINSGFPZSA-N	299.351	3.265	50	40	CGGB	
FC(F)(F)O[C@@H]1CCC[C@@H](CBr)C1	952958933	DWNPWRSIPKXFMR-RNFRBKRXSA-N	261.081	3.477	50	40	CGGB	
O=C(NNc1nncc2ccccc12)c1ccc(Cl)cc1	6942905	AUHYHVVCKSIPPW-UHFFFAOYSA-N	298.733	3.040	50	40	CGGB	
N#C/C(=C/c1ccccc1Cl)C(=O)NC1CCCC1	208309158	KYQDPWURAZYKHX-XFXZXTDPSA-N	274.751	3.306	50	40	CGGB	
O=C(N/N=C/c1ccc(F)cc1)c1c[nH]c2ccccc12	369437	MJIULDHNIWSDFJ-DJKKODMXSA-N	281.290	3.071	50	40	CGGB	
C[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/c1cccs1	432271	VIWXNMVNVMMHTM-KMFFVQIVSA-N	262.378	3.025	50	40	CGGB	
Cc1ccc(CNC(=O)/C(C#N)=C/c2cccs2)cc1	2759249	HEOOLQMAAHQICK-NTEUORMPSA-N	282.368	3.280	50	40	CGGB	
O=C(CCl)N1CCC[C@@H](c2nc3ccccc3s2)C1	7986266	BVZLASNMUXIEKD-SNVBAGLBSA-N	294.807	3.241	50	40	CGGB	
N#C/C(=C/c1cc(Cl)ccc1O)C(=O)NC1CCCC1	409188906	CCZUMFLYFAJCNP-XFFZJAGNSA-N	290.750	3.011	50	40	CGGB	
CCCCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1C	4402102	FWEJYILBNUBZEH-QGOAFFKASA-N	289.379	3.006	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C)o1	173404	IADOYUMXONOJSU-UKTHLTGXSA-N	266.300	3.442	50	40	CGGB	
C[C@H](NC(=O)NCCCl)c1cccc2ccccc12	6437428	RKFAWRIEXWONKF-NSHDSACASA-N	276.767	3.439	50	40	CGGB	
Cc1ccc(C(=O)N/N=C2/C[C@@H]3CC[C@@H]2C3)cc1C	102381157	QSIOOSCBYCZDEN-OVJMFRMASA-N	256.349	3.209	50	40	CGGB	
Cc1ccc(S[C@H](C)C(=O)N/N=C/c2ccco2)cc1	409137606	WEQYCANAEXECSO-HMHNVIDESA-N	288.372	3.219	50	40	CGGB	
COc1cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)ccc1O	6453807	BVYNXOVXUPMMSV-QPEQYQDCSA-N	296.282	3.373	50	40	CGGB	
O=C(N/N=C/c1ccc2c(c1)CCC2)c1cccs1	1601789	DZUAJTNFLLRJFL-MHWRWJLKSA-N	270.357	3.001	50	40	CGGB	
CC(C)/C(CC(=O)C(C)(C)C)=N\NC(=O)c1ccccc1	100050089	JDBNPIWASAKOGM-JXAWBTAJSA-N	288.391	3.434	50	40	CGGB	
C/C(=N\NC(=O)CCc1ccccc1)c1ccc(C)cc1	175869	GUSOHWWTFJYRMO-XDJHFCHBSA-N	280.371	3.468	50	40	CGGB	
O=C1C(Cl)=C(Cl)C(=O)C2=C1C[C@@H](Cl)[C@H](Cl)C2	1706967	OJNHEOPOUOUGAA-PHDIDXHHSA-N	299.968	3.133	50	40	CGGB	
CCc1c(C)nn(-c2ccc(Cl)c(C(=O)Cl)c2)c1O	100165128	SGBMRIBJLWGINT-UHFFFAOYSA-N	299.157	3.481	50	40	CGGB	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccccn1	5560416	XAPKFAAUXNYINI-FMIVXFBMSA-N	251.245	3.054	50	40	CGGB	
O=C(CCl)N(Cc1cccc(Cl)c1)C1CC1	32110473	SGWZHMBNMZWPJH-UHFFFAOYSA-N	258.148	3.070	50	40	CGGB	
O=C/C(=C\Nc1cccc(O)c1)c1nc2ccccc2o1	3021217	IIOOPZAHVNAQQK-PKNBQFBNSA-N	280.283	3.185	50	40	CGGB	
C/C(=N/NC(=O)CC1(C)SCCS1)c1ccccc1	12362179	UWPCGLSAXRKRND-PTNGSMBKSA-N	294.445	3.113	50	40	CGGB	
CCOc1ccc(C(=O)NN=C2CCCCC2)cc1	561305	SIPHSSCRSRRAQA-UHFFFAOYSA-N	260.337	3.135	50	40	CGGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(C#N)cc2)c1	111680200	VVRPINYJKUBOCU-YBEGLDIGSA-N	287.322	3.412	50	40	CGGB	
CC(C)COc1ccccc1NC(=O)CBr	35605073	HLBGNUDTDAARKZ-UHFFFAOYSA-N	286.169	3.055	50	40	CGGB	
O=C/C=C/c1cc(Br)cc(Cl)c1O	40546468	QALVDNCRCIJSAV-OWOJBTEDSA-N	261.502	3.020	50	40	CGGB	
O=C(N/N=C/c1ccc(F)s1)[C@H]1C[C@H]1c1ccccc1	252478498	AOCDCPWOJLMFSI-OAMQDSFOSA-N	288.347	3.141	50	40	CGGB	
CNC(=O)/C(C#N)=C\c1ccc2c(c1)[C@@H](C)CC(C)(C)N2C	208194968	XGWBCISUMVFZNT-QENILXLESA-N	297.402	3.062	50	40	CGGB	
O=C(Nc1nccs1)[C@@H](Br)c1ccccc1	2581856	MXBOPGZEUZNGOZ-VIFPVBQESA-N	297.177	3.218	50	40	CGGB	
N#C/C(=C/c1ccc(O)cc1)c1ccc(C(=O)O)cc1	408541662	FBJZEZPFZRYUQB-ZROIWOOFSA-N	265.268	3.155	50	40	CGGB	
CCOc1ccc(O[C@@H](C)CBr)cc1	41343735	ANAKETKEJNAWEY-VIFPVBQESA-N	259.143	3.248	50	40	CGGB	
CCOc1ccc(O[C@H](C)CBr)cc1	41343737	ANAKETKEJNAWEY-SECBINFHSA-N	259.143	3.248	50	40	CGGB	
C=C(C#N)[C@](C#N)(OC)Oc1cccc2ccccc12	685935997	JBAWEZSBELCMCD-MRXNPFEDSA-N	264.284	3.165	50	40	CGGB	
C=CCOc1ccc(C=C(C#N)C#N)cc1Br	167536913	CYFVXNHINGYRSO-UHFFFAOYSA-N	289.132	3.444	50	40	CGGB	
N#Cc1ccc(/C=N\NC(=O)c2cccc3ccccc23)cc1	33621876	ZKRVBKVPTMCEOI-BKUYFWCQSA-N	299.333	3.475	50	40	CGGB	
CCCCOC(=O)/C(C#N)=C\c1cn(C)c2ccccc12	4808261	NRGFIPFOKUFRBR-RAXLEYEMSA-N	282.343	3.429	50	40	CGGB	
Cc1sc2nc(C(Cl)Cl)[nH]c(=O)c2c1C	388022	XKTAGOPPRWBXMD-UHFFFAOYSA-N	263.149	3.078	50	40	CGGB	
CCCCOc1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1	2768946	UUNWXGVQNQXPEJ-SDNWHVSQSA-N	284.359	3.051	50	40	CGGB	
O=C(N/N=C\c1ccc(N2CCCC2)cc1)c1cccs1	33328252	WAOODORFNRQACB-ATVHPVEESA-N	299.399	3.112	50	40	CGGB	
CC(C)N(Cc1ccc(Cl)cc1)C(=O)CCl	32111234	HQPODXLOKZYYBY-UHFFFAOYSA-N	260.164	3.316	50	40	CGGB	
C/C(=N\NC(=O)c1ccco1)c1cc(C)ccc1C	8043495	VMHGAQBUOARMPI-FOWTUZBSSA-N	256.305	3.050	50	40	CGGB	
Cc1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)cc1	12633088	KHPALQIRUSTTOT-RVDMUPIBSA-N	278.359	3.377	50	40	CGGB	
O=C(CBr)Cc1cccc(C(F)(F)F)c1	115774041	VJSCTLRHWSIAAL-UHFFFAOYSA-N	281.071	3.212	50	40	CGGB	
CC(=C\c1ccccc1)/C=C(\C#N)C(=O)NCc1ccco1	5612448	FIHRXVHWXFULLT-LRHSVYTJSA-N	292.338	3.449	50	40	CGGB	
CCCCCCN[P@@](=O)(N1C[C@@H]1CC)N1C[C@H]1CC	301054380	AHNAHAJCKXPUSP-DJXHXECJSA-N	287.388	3.453	50	40	CGGB	
N#C/C(=C\[C@H]1CC=CCC1)C(=O)NC1CCCCC1	1450793	HDSZMDHEQVDSCM-UQRISPGASA-N	258.365	3.242	50	40	CGGB	
CC(/C=N\NC(=O)COc1ccccc1)=C\c1ccccc1	30802803	QWFMOZVBDPLCGU-JGEPBQDUSA-N	294.354	3.271	50	40	CGGB	
O=C(Cc1ccccc1)N/N=C\c1ccc(Cl)cc1	33303457	NUNSARBPIGJTJW-BOPFTXTBSA-N	272.735	3.033	50	40	CGGB	
CNc1ccccc1C(=O)N/N=C/C1CCCCC1	5549865	KWKHLOKBYZJGMK-GZTJUZNOSA-N	259.353	3.024	50	40	CGGB	
CCN1c2cc(C)c(/C=N/NC(C)=O)cc2C(C)=CC1(C)C	208514610	BAZISFPTQYHFBB-YBFXNURJSA-N	299.418	3.487	50	40	CGGB	
COc1ccc(NC(=O)C(C#N)=C2CCCCC2)cc1	267970	YMRGUPDGYMUGIR-UHFFFAOYSA-N	270.332	3.418	50	40	CGGB	
Cc1ccc2[nH]c(C(=O)NN(C)c3ccccc3)cc2c1	12909712	NSFCVQYHEHQZND-UHFFFAOYSA-N	279.343	3.258	50	40	CGGB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N/N=C\c1ccc(O)cc1)C2	36692390	PQZHJSXKEMUNIG-DDZZECDZSA-N	298.386	3.225	50	40	CGGB	
CC1CCN(c2ccc(NC(=O)[C@H](C)Cl)cc2)CC1	36720515	CUSOAOHWIUZHKA-LBPRGKRZSA-N	280.799	3.489	50	40	CGGB	
CCc1ccccc1NC(=O)/C(C#N)=C\c1cccn1C	409095936	JBJJGPIAHZESAT-KAMYIIQDSA-N	279.343	3.133	50	40	CGGB	
O=C(N/N=C/c1ccc(F)s1)c1c[nH]c2ccccc12	252491272	LKGUEYDEMJGMJC-REZTVBANSA-N	287.319	3.132	50	40	CGGB	
O=C(COc1ccccc1)NN=C1CCCCCCC1	5604049	ZFELXPFUGLDNFS-UHFFFAOYSA-N	274.364	3.282	50	40	CGGB	
Cc1ccccc1CSCC(=O)N/N=C/c1ccccc1	59352	DVUZTGFJYSDTEH-WOJGMQOQSA-N	298.411	3.379	50	40	CGGB	
COc1ccc2c3c(c4ccccc4c2c1)C(=O)OC3=O	103855028	LZDYZKBWKBPIEX-UHFFFAOYSA-N	278.263	3.312	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@H]2CC[C@H]1C2)c1cc(Cl)ccc1O	107904388	CGKRQBJNWZFUNJ-WSRYFAMYSA-N	292.766	3.197	50	40	CGGB	
FC(F)(F)CNc1cccc(OCCCl)c1	1083811748	KVTNLJVKUXHFTA-UHFFFAOYSA-N	253.651	3.278	50	40	CGGB	
C/C(Cc1ccccc1)=N\NC(=O)c1cc(C(C)(C)C)n[nH]1	4696878	AROYDNBSQKOFAL-LDADJPATSA-N	298.390	3.056	50	40	CGGB	
CC1CCC(=NNC(=O)c2c[nH]c3ccccc23)CC1	482910	BLIJAVAXUROHJV-UHFFFAOYSA-N	269.348	3.464	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)[C@@H]2C[C@H]2c2ccccc2)s1	3158591	CEPUGCPSSYIKGY-HGHQNMJOSA-N	284.384	3.310	50	40	CGGB	
Cc1ccccc1/C=N\NC(=O)COc1cccc(C)c1C	9195868	LOCGGRFAGWFPGG-ODLFYWEKSA-N	296.370	3.141	50	40	CGGB	
N#C/C(=C/c1ccc([N+](=O)[O-])o1)c1cccc(F)c1	409392096	KXIKLZRBMGQNAT-YFHOEESVSA-N	258.208	3.391	50	40	CGGB	
CC1CCN(c2ccccc2NC(=O)CCl)CC1	34776884	PNXFKYPOONLSSL-UHFFFAOYSA-N	266.772	3.100	50	40	CGGB	
N#C/C(=C\c1c2ccccc2cc2ccccc12)C(N)=O	524548	LRTKOHQVIMESSG-GXDHUFHOSA-N	272.307	3.385	50	40	CGGB	
CCCCCCCC(=O)N/N=C/c1ccc(O)c(OC)c1	2676172	KKOFUROZTDKIOI-SFQUDFHCSA-N	292.379	3.211	50	40	CGGB	
O=[P@]1(Nc2ccccc2)NCc2ccccc2N1	100993001	IRCJJSQREZPZCU-SFHVURJKSA-N	259.249	3.422	50	40	CGGB	
CCCCOc1ccc(/C=N/NC(=O)c2ccccn2)cc1	3250464	BWTFNZXTQYFILT-CPNJWEJPSA-N	297.358	3.024	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cl)cc1	107908015	UMQZHWOILATFLS-REDVYWQISA-N	276.767	3.492	50	40	CGGB	
O=C(CCl)N(Cc1ccc(C(F)(F)F)cc1)C1CC1	57214336	LXHYHZMGZMCBRH-UHFFFAOYSA-N	291.700	3.435	50	40	CGGB	in-vitro
CCCCOC(=O)/C(C#N)=C/c1c[nH]c2ccccc12	2215684	JDIDNZGNRUZPPO-FMIVXFBMSA-N	268.316	3.418	50	40	CGGB	
N#C/C(=C/c1csnn1)c1nc(-c2ccccn2)cs1	58247302	MMLWBVPMFWQMMO-UITAMQMPSA-N	297.368	3.121	50	40	CGGB	
COC(=O)[C@H](Cl)c1ccccc1C(F)(F)F	50977990	MIHZHARLDBUUOS-MRVPVSSYSA-N	252.619	3.158	50	40	CGGB	
CSC1=C(C#N)[C@H](CC(C)C)C2=C(CCCC2=O)N1	495387	RINXBNZAFMQYHM-JTQLQIEISA-N	276.405	3.357	50	40	CGGB	
N#C/C(=C\Nc1cc(Cl)cc(Cl)c1)C(N)=S	103688411	MLZRYAATYZOGQM-AATRIKPKSA-N	272.160	3.099	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/C1=CC[C@@H]2C[C@H]1C2(C)C	20929216	HVHLNAGGFVPXFB-RTJZQMKSSA-N	264.369	3.489	50	40	CGGB	
Cn1c(/C(C#N)=C/c2ccc(O)cc2)nc2ccccc21	3899805	OFZGAZWNQGASGN-JLHYYAGUSA-N	275.311	3.343	50	40	CGGB	
COc1ccc(NC(=O)[C@@H](Br)C(C)C)cc1	4031976	FHXCLDHAFSJZIZ-NSHDSACASA-N	286.169	3.053	50	40	CGGB	
N#C/C(=C/c1cccc(F)c1)c1nc(N)c2ccccc2n1	97046307	NNQTVXHSDKPUBY-WQLSENKSSA-N	290.301	3.415	50	40	CGGB	
CCc1cc(C(=O)N/N=C2\C[C@H]3CC[C@@H]2C3)cs1	20191833	UPWMGETVMXCFRT-UUIAYQQXSA-N	262.378	3.216	50	40	CGGB	
C[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1ccc(F)cc1	34118266	ARKQPFCUHVXHMV-KMJZKAPUSA-N	274.339	3.102	50	40	CGGB	
C[C@H](NC(=O)/C(C#N)=C/c1cccc(O)c1)c1ccccc1	7157170	JDWWSHJJDWIUCU-RKPNYOAGSA-N	292.338	3.177	50	40	CGGB	
C[C@H](/C=N/NC(=O)C1CCCCC1)c1ccccc1	16989837	PBACQIGTQXKMOT-LVLBFHFTSA-N	258.365	3.472	50	40	CGGB	
C=Cn1c(C)c(C(C#N)=C(C#N)C#N)c2c1CCCC2	792453	ODTHYWBJQNRFIL-UHFFFAOYSA-N	262.316	3.100	50	40	CGGB	
Br[C@H]1C=C[C@@H]2C=C[C@H]1C=C[C@@H]2Br	104278832	WYGQQLFFWLHGPJ-XKNYDFJKSA-N	289.998	3.442	50	40	CGGB	
CC(C)c1ccc(/C=C(\C#N)C2=NC(=O)CS2)cc1	39379198	REJRIMNDZJHMQT-NTUHNPAUSA-N	270.357	3.389	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2ccc(O)c([N+](=O)[O-])c2)cc1	408583912	YQVWPUJZBLYICE-MDWZMJQESA-N	296.282	3.373	50	40	CGGB	
O=C(Nc1nc2ccccc2s1)OCCCl	255187914	HOSPNDXXXGRJDD-UHFFFAOYSA-N	256.714	3.084	50	40	CGGB	
O=C(N/N=C/c1ccc(F)s1)[C@@H]1C[C@H]1c1ccccc1	252478501	AOCDCPWOJLMFSI-YDCWUURFSA-N	288.347	3.141	50	40	CGGB	
O=C[C@@H](Br)[C@@H](Br)c1ccccc1	1570121	DVHARADPZCQQHR-BDAKNGLRSA-N	291.970	3.085	50	40	CGGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C\c2cccs2)cc1	33756589	JCHRRSVIHBPALU-ZROIWOOFSA-N	289.381	3.395	50	40	CGGB	
CC/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(F)cc1	6377890	DDAPRBUMGUXJLX-OBGWFSINSA-N	286.306	3.075	50	40	CGGB	
CC(=O)N/N=C/c1cc(C)n(-c2ccc(C)cc2C)c1C	28216672	MYPCZFUTVBJKPN-VCHYOVAHSA-N	283.375	3.181	50	40	CGGB	
CCC[C@@H](Cl)C(=O)Nc1ncc(C(C)(C)C)o1	72220085	DTMHJPVIJSHAPV-MRVPVSSYSA-N	258.749	3.318	50	40	CGGB	
CC(C)(Oc1ccc(Cl)cc1)C(=O)N=C=S	70461496	GMJSEXZEMYJODU-UHFFFAOYSA-N	255.726	3.127	50	40	CGGB	
COc1cccc(C(=O)N/N=C(\C)c2ccc(C)c(C)c2)c1	5684099	ZEGJNRXBDTUHKD-XMHGGMMESA-N	296.370	3.466	50	40	CGGB	
CC(C)C[C@H](N)CSSC[C@H](N)CC(C)C	2504632	IUXBQXVKCIOQKX-TXEJJXNPSA-N	264.504	3.115	50	40	CGGB	
Cc1nn(-c2ccc(F)cc2)c(C)c1CNCCCCl	8490521	HLKRZCGRVXSMIP-UHFFFAOYSA-N	295.789	3.347	50	40	CGGB	
CCO/C=C(\C#N)S(=O)(=O)c1ccc2ccccc2c1	2170061	DARPYRSDRJYGIF-RVDMUPIBSA-N	287.340	3.015	50	40	CGGB	
CNC(=O)NC1=C(C#N)C2(CCCCC2)Cc2ccccc21	20738461	PEBNCZNMPFXRAB-UHFFFAOYSA-N	295.386	3.357	50	40	CGGB	
CCC/C(=N\NC(=O)c1cccnc1)c1cccs1	5792044	PKXUAZYHQXQEAS-FOWTUZBSSA-N	273.361	3.077	50	40	CGGB	
COc1ccccc1/C=C(/C#N)C(=O)Nc1ccc(F)cc1	33297406	BXYHQKKRCNCHQO-RAXLEYEMSA-N	296.301	3.380	50	40	CGGB	
C[C@@H]1CCC=C2C(=O)C[C@H]3OOC(C)(C)[C@@H]3[C@@]21C	85666241	KXGHHSIMRWPVQM-QGMIFYJMSA-N	250.338	3.047	50	40	CGGB	
Fc1cc(CBr)ccc1OC(F)F	228808177	KAGMMSROYBKXQK-UHFFFAOYSA-N	255.033	3.322	50	40	CGGB	
COC(=O)c1sccc1-c1ccc(C=C(C#N)C#N)o1	107843	FMRSKLJWKKKAGG-UHFFFAOYSA-N	284.296	3.225	50	40	CGGB	
O=C(Cl)c1cnn2c(C(F)(F)F)cc(C3CC3)nc12	2564269	ZRTADIIITMEPPE-UHFFFAOYSA-N	289.644	3.005	50	40	CGGB	
Cn1cc(/C=C(\C#N)c2nc3ccccc3s2)cn1	10277322	DZYBMNKMFWDDMI-IZZDOVSWSA-N	266.329	3.094	50	40	CGGB	
CCCC(CCC)=NNC(=O)C(=O)Nc1ccc(C)cc1	4117895	OXYOQFZZEQBNNI-UHFFFAOYSA-N	289.379	3.006	50	40	CGGB	
N#C/C(=C/C=C/c1ccco1)C(=O)Nc1ccc(O)cc1	16185115	MNPHMJHJEDRVPK-SJBOZLQKSA-N	280.283	3.087	50	40	CGGB	
Cc1cc2nc(NC(=O)[C@H](C)Cl)sc2cc1C	20131897	KKLSIDQOGOHJBH-QMMMGPOBSA-N	268.769	3.479	50	40	CGGB	
CC(C)=NNC(=O)COc1cc(C)ccc1C(C)C	348385	NBEPGXPYORENDD-UHFFFAOYSA-N	262.353	3.009	50	40	CGGB	
O=C(CCl)N(CCc1ccccc1)Cc1ccccc1	3276926	FZAPEQHWBXABLT-UHFFFAOYSA-N	287.790	3.497	50	40	CGGB	
O=C(CCl)NCc1ccc(-c2ccc(Cl)cc2)o1	3399184	NFUTVEFDOQYMMQ-UHFFFAOYSA-N	284.142	3.455	50	40	CGGB	
CC[C@H](C)NC(=O)/C(C#N)=C/c1cc(Cl)ccc1OC	408803700	SGVXPPCEVYGBRF-QVIVLVACSA-N	292.766	3.170	50	40	CGGB	
CC(C)C(=O)N/N=C\c1cccc(Cl)c1Cl	36107689	CQHGEDINKZVGFA-NSIKDUERSA-N	259.136	3.100	50	40	CGGB	
O=C(CCl)Nc1ccccc1NC(=O)c1cccs1	44831499	OIROXLKDZKXCSK-UHFFFAOYSA-N	294.763	3.178	50	40	CGGB	
Cn1c2c(c3ccccc31)C(=O)[C@H](Br)CC2	5394707	KDHMEONTWSIORU-SECBINFHSA-N	278.149	3.071	50	40	CGGB	
C/C(CC(C)C)=N\NC(=O)c1ccc(Cl)cc1	4616791	JLVWQEPAQPCRIZ-XNTDXEJSSA-N	252.745	3.492	50	40	CGGB	
CCOC(=O)Nc1nc2ccc(SC#N)cc2s1	1573763	SSDRZGLKADACOV-UHFFFAOYSA-N	279.346	3.438	50	40	CGGB	
O=C(COc1ccc(F)cc1)NN=C1CCCCCC1	6686639	SAQBLFKGUYQCAS-UHFFFAOYSA-N	278.327	3.031	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccc(O)cc1	55075672	NJQRAQPIFFOOQH-JQXMUZPYSA-N	294.354	3.036	50	40	CGGB	
O=C(CCl)Nc1nc(-c2cc(F)ccc2F)cs1	3252711	ASBCFODMWQQYJL-UHFFFAOYSA-N	288.706	3.266	50	40	CGGB	
C[C@H](/C=N/NC(=O)c1ccccc1)c1ccccc1	4814069	OOUOGSMURXRNIK-LVLBFHFTSA-N	252.317	3.206	50	40	CGGB	
O=C(CCCCl)c1ccc(OCCN2CCCC2)cc1	575359259	ZMACDFDHRNGXPG-UHFFFAOYSA-N	295.810	3.363	50	40	CGGB	
O=C(Cl)c1ccc(COc2ccccc2[N+](=O)[O-])o1	2521288	JMKDCIYYDSYDAC-UHFFFAOYSA-N	281.651	3.146	50	40	CGGB	
CCOC(=O)C(C)(C)CCCCBr	38869648	CSQGAUJUODHNIM-UHFFFAOYSA-N	251.164	3.141	50	40	CGGB	
CCC[C@@H](Br)C(=O)NCCCCC(C)C	72221202	IENGYCUACNSCEX-LLVKDONJSA-N	278.234	3.493	50	40	CGGB	
Cc1ccsc1/C=N/NC(=O)c1c[nH]c2ccccc12	175259	XLISJYYBOYOKPD-RQZCQDPDSA-N	283.356	3.302	50	40	CGGB	
COc1c(Br)cc(C)cc1C(=O)Cl	57339175	CHURHLDECDSGDC-UHFFFAOYSA-N	263.518	3.145	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)o1	3525499	WXSNIXZSJPSWLS-ZGVOAXKLSA-N	272.348	3.190	50	40	CGGB	
COc1ccccc1NC(=O)C(C#N)=C1CCCCC1	39433994	ADMHDSNHMFRGLL-UHFFFAOYSA-N	270.332	3.418	50	40	CGGB	
Br/C=C(/Br)CBr	83252700	GCYDHXOUHNLRDZ-HNQUOIGGSA-N	278.769	3.013	50	40	CGGB	
COC(=O)c1ccc(C(=O)CCCCBr)cc1	575362534	VPEIKKUFFRKWHF-UHFFFAOYSA-N	299.164	3.221	50	40	CGGB	
CNC(=O)/C(C#N)=C/c1ccc(-c2ccccc2Cl)o1	552308	DZSBAJOYQPKTBS-CSKARUKUSA-N	286.718	3.253	50	40	CGGB	
Cc1cc(N(CCCl)CCCl)ccc1C=O	1681422	ZQIAXDULHBLZJE-UHFFFAOYSA-N	260.164	3.092	50	40	CGGB	
CCCOc1ccc(OCCBr)cc1	3887664	GULIYFUKBQTDHC-UHFFFAOYSA-N	259.143	3.249	50	40	CGGB	
Cc1csc(/C(C#N)=C\c2ccc(O)c([N+](=O)[O-])c2)n1	96843855	SEOQTFBOMAERFG-WMZJFQQLSA-N	287.300	3.130	50	40	CGGB	
CC(=O)c1ccc(OCCCBr)cc1	34147899	DAYUONWXAFBWGE-UHFFFAOYSA-N	257.127	3.053	50	40	CGGB	
COC1CCC(/C=C(\C#N)C2CCC([N+](=O)[O-])CC2)CC1	16911482	NEYFIUQHFXOZBD-GXDHUFHOSA-N	292.379	3.477	50	40	CGGB	
CCc1cc(C(=O)N/N=C2/C[C@H]3CC[C@@H]2C3)cs1	16990364	UPWMGETVMXCFRT-IUTXGDHPSA-N	262.378	3.216	50	40	CGGB	
CCCCC(O)(CCCC)C(=O)NNc1ccccc1	2321503	OEMKWSOXPLZWEX-UHFFFAOYSA-N	278.396	3.241	50	40	CGGB	
CSC1=C(C#N)[C@@H](CC(C)C)C(C(C)=O)=C(C)N1	4102619	JMFTVZGFMYYZNU-LLVKDONJSA-N	264.394	3.213	50	40	CGGB	
CCc1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1	30822073	MEVSYMLUUSGYHF-WQRHYEAKSA-N	270.307	3.152	50	40	CGGB	
CCc1ccc([C@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1	203834	QLNOPUGHMYGZAB-QGZVFWFLSA-N	292.338	3.173	50	40	CGGB	biogenic,in-vitro
CC1=C(C#N)C([C@@H]2C[C@H]3C=C[C@H]2C3)C(C#N)=C(C)N1	104850461	XNOFOQQNAZGHKZ-RWMBFGLXSA-N	251.333	3.013	50	40	CGGB	
CN(Cc1ccc(Cl)c(Cl)c1)C(=O)CCl	12504839	JTEJWTRZRUWVFT-UHFFFAOYSA-N	266.555	3.191	50	40	CGGB	in-vitro
CCc1ccc(CC(=O)N/N=C(\C)c2ccc(O)cc2)cc1	409363246	KPZWNNRXMGXRSY-CPNJWEJPSA-N	296.370	3.038	50	40	CGGB	
Cc1ccsc1/C=C(\C#N)C(=O)NCc1ccccc1	246092	HEKAITZWDBKQAY-NTEUORMPSA-N	282.368	3.280	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)o1)c1ccc(C)c(C)c1	5618012	JAIRMKRTRUJURU-GHRIWEEISA-N	270.332	3.359	50	40	CGGB	
COc1ccccc1C(=O)N/N=C/c1ccc(Cl)s1	369728	LCUBSUMPOWCHHE-OVCLIPMQSA-N	294.763	3.174	50	40	CGGB	
CCC/C(=N\NC(=O)c1ccncc1)c1cccs1	5792056	CHVQUSSCSIRPNP-FOWTUZBSSA-N	273.361	3.077	50	40	CGGB	
COC(=O)c1cccc(-c2nc(CCl)c(C)o2)c1	117966108	PJLFIVMPYIYJQT-UHFFFAOYSA-N	265.696	3.175	50	40	CGGB	
Cc1ccc(CCC2CCN(C(=O)CCl)CC2)cc1	36962978	VQPDBJUTYVZYDJ-UHFFFAOYSA-N	279.811	3.405	50	40	CGGB	in-vitro
CCO[Si](C)(CC[Si](C)(OCC)OCC)OCC	195767053	HITBDIPWYKTHIH-UHFFFAOYSA-N	294.540	3.276	50	40	CGGB	
C[C@@H]1C[C@H](Br)C[C@H](NC(=O)OC(C)(C)C)C1	953045709	SQROEVGKTJHWGZ-KXUCPTDWSA-N	292.217	3.463	50	40	CGGB	
CCOC(=O)N/N=C/c1ccc(Cl)cc1Cl	28283	ZMIBUQWEEDLLRS-AWNIVKPZSA-N	261.108	3.073	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)cc1)c1cccs1	584531	ZXUADXKCZIYRLW-RVDMUPIBSA-N	258.346	3.211	50	40	CGGB	
O=C(O)[C@@H](Cl)[C@@H](Cl)c1ccc(Cl)cc1	1598658	IZQGWVGGXUBNCP-YUMQZZPRSA-N	253.512	3.312	50	40	CGGB	
N#CC1=C(O)Oc2ccc(N)cc2[C@H]1c1ccccc1	2745126	HNJCJAYJPXUTAA-OAHLLOKOSA-N	264.284	3.086	50	40	CGGB	
CC(C)[C@@H](Br)C(=O)N1c2ccccc2C[C@@H]1C	19482150	LINUSAIVNURIDZ-GXFFZTMASA-N	296.208	3.384	50	40	CGGB	in-vitro
O=C(N/N=C/c1ccc2c3c(cccc13)CC2)c1ccco1	408755954	WYXCMKLNSZUYEI-YBFXNURJSA-N	290.322	3.295	50	40	CGGB	
O=C(N/N=C/c1cccc(C(F)(F)F)c1)c1ccccc1	3573036	HDVIAOQBUUBPIP-VXLYETTFSA-N	292.260	3.469	50	40	CGGB	
N#C/C(=C/c1ccccn1)C(=O)Nc1ccc(Cl)cc1	207468755	RJINCSFMITUNNS-LUAWRHEFSA-N	283.718	3.281	50	40	CGGB	
O=C(/C=C/c1ccco1)Oc1ccc([N+](=O)[O-])cc1Cl	2663664	BAPVUMYCOLYXGZ-GQCTYLIASA-N	293.662	3.460	50	40	CGGB	
CC(C)COc1cccc(NC(=O)CBr)c1	35605076	QTUYNOMXIZEHQJ-UHFFFAOYSA-N	286.169	3.055	50	40	CGGB	
O=C(CCCl)Nc1ncc(Cc2ccc(F)cc2)s1	2233966	PGBVBHGISABQFY-UHFFFAOYSA-N	298.770	3.440	50	40	CGGB	
CC(/C=C/C=C/c1ccccc1)=N\NC(=O)c1cccnc1	13306578	MNQFNQRIYJCBDF-VUQFOUIVSA-N	291.354	3.457	50	40	CGGB	
CN(CCC#N)c1ccc(/C=C(\C#N)c2ccccn2)cc1	5659541	KKOLAURUHPEUNE-DTQAZKPQSA-N	288.354	3.496	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccc(C)o1	5618347	MMUMMTAVTINWJS-SIRBDXHCSA-N	282.343	3.232	50	40	CGGB	
N#C/C(=C\c1ccccc1F)C(=O)NCc1cccs1	409201224	OROLKEDDBCCEHH-XYOKQWHBSA-N	286.331	3.111	50	40	CGGB	
C=CCO[C@@H](c1ccc2c(c1)OCO2)[C@H](C)Br	1614629	KKHSRYAUYKCYOP-TVQRCGJNSA-N	299.164	3.442	50	40	CGGB	
Cc1ccc(OCC(=O)N/N=C/C=C/c2ccco2)c(C)c1	3151316	BDTDPGSEQDGWNY-OBQYLLBLSA-N	298.342	3.091	50	40	CGGB	
N#CC(C#N)=C1C=C2C=C(N3CCCC3)CC[C@H]2CC1	58158332	REIYGMPWYGUMMS-CYBMUJFWSA-N	265.360	3.440	50	40	CGGB	
FC(F)(F)O[C@H]1CCC[C@@H](CBr)C1	952958934	DWNPWRSIPKXFMR-RQJHMYQMSA-N	261.081	3.477	50	40	CGGB	
CC(=O)Oc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]	1736468	LWULXYSYLOIDQY-UHFFFAOYSA-N	296.279	3.034	50	40	CGGB	
Cc1cc(/C=C(\C#N)C(=O)NC2CCCCCC2)c(C)n1C	331508	XKRXAAGJGXHPMG-LFIBNONCSA-N	299.418	3.388	50	40	CGGB	
CC(C)COC(=O)/C(C#N)=C\c1c[nH]c2ccccc12	5689964	HEJGNSNCEFEDRR-GHXNOFRVSA-N	268.316	3.274	50	40	CGGB	
C=CCOc1cccc(/C=N\NC(=O)c2ccc(F)cc2)c1	38366771	VCGGNFILBVOXPV-UNOMPAQXSA-N	298.317	3.154	50	40	CGGB	
CCc1ccccc1NC(=O)[C@@H](Br)CC	32919631	FZKYOLIVXMTRIO-JTQLQIEISA-N	270.170	3.361	50	40	CGGB	
N#Cc1cccc(OC[C@@H](Br)C(F)(F)F)c1	82863619	ZYIFSESUXZTIEP-SECBINFHSA-N	294.070	3.263	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@@H]2C=C[C@H]1C2)c1ccc(Cl)cc1	1020972	KXFFMUXKERWHAO-FYDWJCBOSA-N	274.751	3.268	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccco2)c([N+](=O)[O-])c1	4093964	YQAHNDVQRVCKLK-DHZHZOJOSA-N	297.270	3.042	50	40	CGGB	
C[C@@H](Br)C(=O)c1ccc2ncccc2c1	13283672	IFUASTAZICBMHG-MRVPVSSYSA-N	264.122	3.201	50	40	CGGB	
CC(=O)c1ccccc1NC(=O)/C(C#N)=C/c1ccccc1	6186640	RATPZJUZEBJION-RVDMUPIBSA-N	290.322	3.435	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)o1	89590	JYPDJDQDCAYBLH-DHZHZOJOSA-N	270.263	3.273	50	40	CGGB	
N#CSCC(=O)c1cc(Cl)cc(Cl)c1O	6828430	XTZPGMVLDOEHJU-UHFFFAOYSA-N	262.117	3.096	50	40	CGGB	
CC1(C)[C@H]2CC[C@@]1(C)C(=O)/C2=N\NC(=O)Nc1ccccc1	100923246	GHSZOMSBJBQPFH-DBUXTDHRSA-N	299.374	3.189	50	40	CGGB	
O=C(N/N=C/C=C/c1ccccc1)NC1CCCCC1	12618852	ZNPCHCXNLMVGCU-UVZCHINQSA-N	271.364	3.318	50	40	CGGB	
FC(F)(F)c1cc(Cl)c2nnc(CCl)n2c1	228962249	ZCEUUWKASFOAMY-UHFFFAOYSA-N	270.041	3.140	50	40	CGGB	
O=C1c2ccccc2C(=O)C1(CCl)c1ccccc1	5773059	KDFKSPODGLPYLM-UHFFFAOYSA-N	270.715	3.242	50	40	CGGB	
COc1cccc(C(=O)N/N=C/c2cccc(Cl)c2)c1	4916971	YJHWRNNLSIJSCE-LICLKQGHSA-N	288.734	3.113	50	40	CGGB	
N#C/C(=C/c1ccco1)C(=O)Nc1cccc2ncccc12	6059322	YVAONURECLOWOW-BENRWUELSA-N	289.294	3.373	50	40	CGGB	
O=C(CCl)O[C@@H]1CCCC[C@@H]1c1ccccc1	1586565	MBVXBOPJPQOKSX-CHWSQXEVSA-N	252.741	3.495	50	40	CGGB	
Br[C@H]1/C=C/C[C@@H](Br)/C=C/C1	104208547	GVQUBNKICQAYDP-ZMQNHJFFSA-N	265.976	3.420	50	40	CGGB	
C=CCNC(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2)o1	3299016	JYBYAYVLSSFRIY-JLHYYAGUSA-N	296.301	3.295	50	40	CGGB	
C[C@@H](Cl)c1nc2sc3c(c2c(=O)[nH]1)CCSC3	48412375	VQBSUVNHECCNTN-RXMQYKEDSA-N	286.809	3.074	50	40	CGGB	
Cc1ccc2nc(/C(C#N)=C\c3ccncc3)nc(O)c2c1	33720650	NQUSEUCJCYTJCW-LCYFTJDESA-N	288.310	3.103	50	40	CGGB	
Cc1cccc(C(=O)OC(=O)c2cccc(C)c2)c1	86049689	DGZSQLHPEZFGSI-UHFFFAOYSA-N	254.285	3.301	50	40	CGGB	
FCCOc1ccc(CBr)c(F)c1	404038737	ZOOJTFKJQFEKPL-UHFFFAOYSA-N	251.070	3.069	50	40	CGGB	
CCCCC(=O)N/N=C/c1cccc(Br)c1	1702896	QQACUHGITMPZLR-NTEUORMPSA-N	283.169	3.089	50	40	CGGB	
Cc1cccc(OCC(=O)N/N=C/C=C/c2ccco2)c1C	3151355	IXGQRRNEFFFTQM-UOMISXDJSA-N	298.342	3.091	50	40	CGGB	
C[C@@H]1CCC/C(=N\NC(=O)c2c[nH]c3ccccc23)C1	13954092	VBHFZJBFJZSVTL-UCXYNXEWSA-N	269.348	3.464	50	40	CGGB	
N#C/C(=C/c1ccc(-c2ccc(F)c(Cl)c2)o1)C(N)=O	252484247	FSVOJYLANYFHCH-UITAMQMPSA-N	290.681	3.131	50	40	CGGB	
CCN(Cc1cccc(Br)c1)C(=O)CCl	79420483	AGNXRUCRHLYMCS-UHFFFAOYSA-N	290.588	3.036	50	40	CGGB	
COc1c(C(=O)Cl)cc2ccccc2c1[N+](=O)[O-]	40545837	ZLUNVRZGRTVLQC-UHFFFAOYSA-N	265.652	3.136	50	40	CGGB	
CCOc1ccc(NC(=O)/C(C#N)=C\c2cccnc2)cc1	205596890	YVPLZBKIBMSJBN-UVTDQMKNSA-N	293.326	3.026	50	40	CGGB	
CCN(CC)CCN(C(=O)Cl)c1ccccc1	1598105	PGIISTYKHVECII-UHFFFAOYSA-N	254.761	3.194	50	40	CGGB	
Cn1c(C=C(C#N)C#N)ccc1-c1cccc([N+](=O)[O-])c1	542608	NWBGUYBYRUQSIJ-UHFFFAOYSA-N	278.271	3.031	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(C)cc1C)c1ccccc1	20194685	VOPKVNWGXUOUGF-XDJHFCHBSA-N	280.371	3.386	50	40	CGGB	
N#CS[C@@H](c1ccccc1)c1nc2ccccc2[nH]c1=O	9046099	OLOKNKPBDYDKDH-HNNXBMFYSA-N	293.351	3.227	50	40	CGGB	
CCN(Cc1cccc(C(F)(F)F)c1)C(=O)CCl	79420775	SFZYDLHORPCZAF-UHFFFAOYSA-N	279.689	3.293	50	40	CGGB	
CCCC(CCC)=NNC(=O)c1cccc(C)c1O	16990350	XCZBVBIAPJOEFM-UHFFFAOYSA-N	262.353	3.387	50	40	CGGB	
O=C(Cl)c1cc(Br)cc(C(=O)Cl)c1	59114524	MMGMYZMTUVIVSU-UHFFFAOYSA-N	281.920	3.207	50	40	CGGB	
CCCn1c(C)cc(/C=C(\C#N)C(=O)N2CCCC2)c1C	96297590	NQPSNYIEHZWNMW-LFIBNONCSA-N	285.391	3.044	50	40	CGGB	
O=C(NNC(=O)OC1CCCCC1)OC1CCCCC1	215944337	ZEKUXYDKZFEKNI-UHFFFAOYSA-N	284.356	3.019	50	40	CGGB	
Cc1oc(-c2ccccc2[N+](=O)[O-])nc1CCl	39321106	CNADHVUTXWVUMK-UHFFFAOYSA-N	252.657	3.297	50	40	CGGB	
CC(C)Cn1cc(-c2nc(Cl)cc(CCl)n2)cn1	72226244	BVDCEBMECLOLOA-UHFFFAOYSA-N	285.178	3.388	50	40	CGGB	
N#C/C(=C/c1ccccc1)C(=O)c1ccc2c(c1)OCO2	48345275	JHPMACMMEHJSOT-ZSOIEALJSA-N	277.279	3.205	50	40	CGGB	
CCCOC(=O)c1ccc(NC(=O)CCCCl)cc1	2745969	QOLYAFYGZXHNHP-UHFFFAOYSA-N	283.755	3.211	50	40	CGGB	
N#C/C(=C/c1ccncc1)c1nc2c(s1)CCCC2	6080341	LANBHYWXCZWGKY-XFXZXTDPSA-N	267.357	3.481	50	40	CGGB	
CC(=O)Oc1ccc(C(=O)CCCCCl)cc1	43212815	XMIIREIYHGGVLF-UHFFFAOYSA-N	254.713	3.204	50	40	CGGB	
O=C(Cc1c[nH]c2ccccc12)N/N=C/C=C/c1ccco1	63369625	ZITGVRODXWZULY-WSJMPXRGSA-N	293.326	3.119	50	40	CGGB	
CCCn1c(C)cc(/C=C(\C#N)C(=O)N2CCCCC2)c1C	50078297	KIEPWDDRSPMNMV-SFQUDFHCSA-N	299.418	3.434	50	40	CGGB	
O=C1O[C@@H](Br)c2cccc(Br)c21	169797462	VTFWVULRNNIEBF-SSDOTTSWSA-N	291.926	3.013	50	40	CGGB	
C/C(=N\NC(=O)c1cccs1)c1ccc(C)cc1	45912	DHQWIYNKTLJSRW-RVDMUPIBSA-N	258.346	3.211	50	40	CGGB	
COc1ccc2c(c1)C[C@H](C)C/C2=N/NC(=O)c1ccco1	32116451	XMYAAEJVBOJWNL-KLIGIEKFSA-N	298.342	3.005	50	40	CGGB	
Cc1ccc(-c2noc(/C(C#N)=C3\C=CC=CN3C)n2)cc1	12699349	XFQFTQMUZDDVCR-CCEZHUSRSA-N	290.326	3.295	50	40	CGGB	
CC[C@@H](/C=N/NC(=O)c1ccccc1O)Cc1ccccc1	4091386	JYBUQMWBENEQCI-NFECSFHCSA-N	296.370	3.377	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C(\S)Nc1ccccc1	5520001	ADVKNUJDRFEURJ-QBFSEMIESA-N	260.362	3.379	50	40	CGGB	
O=P(c1ccccc1)(c1ccccc1)c1cccc(O)c1	68600666	DPZQXKVORQTNMQ-UHFFFAOYSA-N	294.290	3.032	50	40	CGGB	
O=C1c2c(F)cc(C(F)(F)F)cc2O[C@H]1Br	169797341	FIAMHKUBHKIRLZ-MRVPVSSYSA-N	299.017	3.141	50	40	CGGB	
CC1=C[C@@H](C)C2(COC(CBr)OC2)[C@@H](C)C1	5447503	QHTOBVTUAAGHMD-IALDZJHCSA-N	289.213	3.363	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2O)cc1	77282	JOJBELSWAVTINP-GXDHUFHOSA-N	278.311	3.246	50	40	CGGB	
Cc1ccc(S[C@@H](C)C(=O)N/N=C/c2cccnc2)cc1	409120466	WCORLRVCTFIBGE-FHXOWUIVSA-N	299.399	3.021	50	40	CGGB	
CCOc1ccc(Cl)cc1/C=N\NC(=O)c1ccco1	195752255	XMAKQEQDHYPFIC-SXGWCWSVSA-N	292.722	3.096	50	40	CGGB	
N#Cc1c(F)cccc1C(=O)CCCCBr	381234842	KKDUKTKFEDADNB-UHFFFAOYSA-N	284.128	3.445	50	40	CGGB	
O=C(CSc1ccc(Cl)cc1)N/N=C/c1ccoc1	5769929	XVEYLEVQBIRSQN-VIZOYTHASA-N	294.763	3.175	50	40	CGGB	
CN(C)CCCN(Nc1ccccc1)C(=O)c1ccccc1	5535350	WPJSZWKPTWFGTB-UHFFFAOYSA-N	297.402	3.108	50	40	CGGB	
Cc1cc(O)ccc1N/C=C(\C#N)C(=O)c1ccccc1	5362125	CNVWRACCVPVILE-SDNWHVSQSA-N	278.311	3.403	50	40	CGGB	
C/C(=N\NC(=O)c1ccco1)c1ccc(C)c(C)c1	369892	HRXWBHJGOSPXHT-FOWTUZBSSA-N	256.305	3.050	50	40	CGGB	
C[C@@H]1CC(C)(C)N2C(=O)C(=C(C#N)C#N)c3cccc1c32	554801	BQOXTDVYYDXDBE-SNVBAGLBSA-N	277.327	3.120	50	40	CGGB	
C[C@@H]1CCc2sc(C(=O)N/N=C/c3ccncc3)cc2C1	3389185	RSGRIWPIZRNVBI-VDCVXVNISA-N	299.399	3.032	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc(Cl)c(Cl)c1	6827538	LDXZBJTVFSHPBS-YHYXMXQVSA-N	283.158	3.425	50	40	CGGB	
O=C(Nc1ccc(F)cc1)N1CCSSCC1	89788416	IZJMWLSBSSJSFZ-UHFFFAOYSA-N	272.370	3.055	50	40	CGGB	
Cc1[nH]c2ccccc2c1/C=C1/C(=O)ON=C1CCl	34926751	VSFGNWSYTVKVTC-IZZDOVSWSA-N	274.707	3.011	50	40	CGGB	
COc1ccc(NC(=O)/C(C#N)=C\c2cccc(F)c2)cc1	215880890	SDBHVDIACAHDSF-LCYFTJDESA-N	296.301	3.380	50	40	CGGB	
Cc1c([N+](=O)[O-])sc(Br)c1C(=O)Cl	201342858	PPXHPYXVCMJCOJ-UHFFFAOYSA-N	284.518	3.106	50	40	CGGB	
C/C(CCc1ccccc1)=N\NC(=O)c1ccccc1O	7950679	IWMYUKPCJBLPOT-QGOAFFKASA-N	282.343	3.131	50	40	CGGB	
Cn1c(/C(C#N)=C/c2ccccn2)nc2ccccc21	4339117	ZPKXXQCGFRHFBP-ZRDIBKRKSA-N	260.300	3.032	50	40	CGGB	
O=C1c2cc(Cl)cc(Cl)c2OC[C@@H]1Cl	73658724	ZRKUGEOCZJOXTO-ZETCQYMHSA-N	251.496	3.176	50	40	CGGB	
Clc1nc2ncccc2cc1CBr	95627164	UZFRMQVCYQOAPI-UHFFFAOYSA-N	257.518	3.178	50	40	CGGB	
CCCOc1ccc(/C=N/NC(=O)OC(C)(C)C)c(O)c1	3225765	FOSZIMDZWQNKMZ-MHWRWJLKSA-N	294.351	3.040	50	40	CGGB	
O=C(N/N=C\c1ccccc1Cl)c1ccccc1	16970297	DNLLPFIDUQYSRL-YBEGLDIGSA-N	258.708	3.104	50	40	CGGB	
Cc1ccc(C(=O)NNc2ccccc2C(F)(F)F)cn1	40489348	DXPMWSREQFKZSL-UHFFFAOYSA-N	295.264	3.166	50	40	CGGB	
O=C(Cl)c1ccc(Br)c(C(=O)Cl)c1	100802189	MSEOVNVYIVMELF-UHFFFAOYSA-N	281.920	3.207	50	40	CGGB	
COP(=S)(OC)Oc1noc2ccc(Cl)cc12	162982	FFCYVLPRNWAGQE-UHFFFAOYSA-N	293.668	3.377	50	40	CGGB	
CCCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	2676168	IKHJXSAYZDNJFZ-FOWTUZBSSA-N	291.351	3.405	50	40	CGGB	
O=C(N/N=C/c1cccc2ccccc12)c1ccccc1O	580650	MVJYWWHFMUQUPE-XDHOZWIPSA-N	290.322	3.309	50	40	CGGB	
O=C(N/N=C1/C[C@H]2CC=C[C@@H]12)c1ccccc1Cl	35604368	XDJIYQIZDCYLGM-WBVUFQPPSA-N	260.724	3.022	50	40	CGGB	
O=c1cc(CCl)c2ccc(Br)cc2o1	3887691	GLNYJLARXFNXTO-UHFFFAOYSA-N	273.513	3.294	50	40	CGGB	biogenic
FCCOc1cc(F)c(CBr)c(F)c1	1776010744	SXQMMKVMZCUHFJ-UHFFFAOYSA-N	269.060	3.208	50	40	CGGB	
CC(C)=CCC/C(C)=C\C=N\NC(=O)c1ccncc1	17313706	VUWWQNVEGHTKMH-IBOGBEEKSA-N	271.364	3.490	50	40	CGGB	
O=C(CCl)O[C@H]1CCCC[C@H]1c1ccccc1	1586568	MBVXBOPJPQOKSX-STQMWFEESA-N	252.741	3.495	50	40	CGGB	
O=C(CCl)N1CCc2sccc2[C@H]1c1ccccc1	62146604	ZHVMATQYQXBYRA-OAHLLOKOSA-N	291.803	3.461	50	40	CGGB	in-vitro
CC(C)[C@H](Br)C(=O)N[C@H](C)c1ccccc1	19517152	OEYGLXRKCCFSKP-PWSUYJOCSA-N	284.197	3.283	50	40	CGGB	in-vitro
N#C[C@H](C(=O)N/N=C/c1ccc(Cl)cc1)c1ccccc1	409204544	IMGPROLUIHXVLW-BKQORJHRSA-N	297.745	3.097	50	40	CGGB	
CS(=O)(=O)c1cc(Cl)c(CCl)c(Cl)c1	228954316	RBDZWFNMIWTBHH-UHFFFAOYSA-N	273.568	3.136	50	40	CGGB	
CCCCC(=O)N/N=C/c1ccc(Br)cc1	1702905	TYTIWIREWZUVGB-NTEUORMPSA-N	283.169	3.089	50	40	CGGB	
C/C(CCN1CC1)=N/NC(=O)Nc1cccc2ccccc12	17380643	OBAOVVRDVKOEAF-UYRXBGFRSA-N	296.374	3.043	50	40	CGGB	
CC(C)/C(=N\NC(=O)c1ccccc1O)c1ccccc1	5380204	UWGVFWJNTHGDFB-FBMGVBCBSA-N	282.343	3.182	50	40	CGGB	
C[C@]1(CCl)OC(=O)C(Cl)=C1c1ccccc1	163754	OCKNSHIWFZSZIO-GFCCVEGCSA-N	257.116	3.191	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2cc(Cl)ccc2O)s1	196842	SRXOHYIQNAFNLX-VIZOYTHASA-N	294.763	3.179	50	40	CGGB	
O=C(N/N=C/c1ccccc1OCc1ccccc1)C1CC1	511011	KDEPUHZBBZBLKA-XDHOZWIPSA-N	294.354	3.126	50	40	CGGB	
Cc1sc(C=C(C#N)C#N)cc1Br	2729109	JBBDLWHNBLTDBF-UHFFFAOYSA-N	253.124	3.250	50	40	CGGB	
I[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@H]21	104306336	CHAPJYVONOIHHP-FHNUBNKASA-N	260.118	3.022	50	40	CGGB	
ICCCOCCc1ccccc1	142661462	PEICLOPGYFNWEA-UHFFFAOYSA-N	290.144	3.071	50	40	CGGB	
C=C(C)CSC1=C(C#N)[C@H](c2ccsc2)CC(=O)N1	80905	JBMZOLKAGPGZGN-NSHDSACASA-N	290.413	3.396	50	40	CGGB	
ClC(Cl)CN(Cc1ccccc1)c1ncc[nH]1	1612415	BYIXHEQYRYIDCS-UHFFFAOYSA-N	270.163	3.220	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccccc2)c(Cl)c1	9190543	IUYGMHNQDZEBLD-LICLKQGHSA-N	272.735	3.412	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@@H](c2ccc(F)cc2)NC(=S)N1	409368643	GBOSWKGYNSJIPP-GFCCVEGCSA-N	289.379	3.168	50	40	CGGB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N/N=C\c1ccc(O)cc1)C2	32559930	PQZHJSXKEMUNIG-FFNNOTQGSA-N	298.386	3.225	50	40	CGGB	
CC(C)n1cc(-c2nc(Cl)cc(CCl)n2)cn1	72226242	NDXNWHQTMAMNAR-UHFFFAOYSA-N	271.151	3.313	50	40	CGGB	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2cccnc2)C1	18117497	WTKJNFMFGQQAGY-BWVAZPDUSA-N	269.348	3.100	50	40	CGGB	
O=C1[C@@H](Br)CCN1[C@@H]1CCCc2ccccc21	104268540	NYKHGFUZAQEWPG-QWHCGFSZSA-N	294.192	3.060	50	40	CGGB	in-vitro
C=CCOc1cc(OC)ccc1CBr	96024908	GHPJIMSXTJVGJM-UHFFFAOYSA-N	257.127	3.155	50	40	CGGB	
O=C(NNc1ccc(Cl)c(Cl)c1)c1cccnc1	32999498	GIBYJZOMSGEOKP-UHFFFAOYSA-N	282.130	3.145	50	40	CGGB	
NNC(=O)CCc1ccc(-c2cc(Cl)cc(Cl)c2)o1	216924691	NWFUGMHGFUYVBX-UHFFFAOYSA-N	299.157	3.176	50	40	CGGB	
O=[N+]([O-])c1cc(CBr)c2occc2c1	66055094	HBSQUJJQMWIDIK-UHFFFAOYSA-N	256.055	3.236	50	40	CGGB	
Fc1cc(Br)cc2oc(CCl)nc12	604221682	ULPJTDRGQJMIMJ-UHFFFAOYSA-N	264.481	3.468	50	40	CGGB	
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1Br	73654827	VTOXJZQSOWEJSQ-BDAKNGLRSA-N	278.190	3.027	50	40	CGGB	
CCCCCCC(=O)N/N=C/c1ccc(N(C)C)cc1	2676182	OGZIUHVMNRTAJF-GHRIWEEISA-N	275.396	3.173	50	40	CGGB	
CC[C@H](NC(=O)CCl)c1ccc(Br)cc1	4200460	OWCKJSSTWUEOET-JTQLQIEISA-N	290.588	3.255	50	40	CGGB	
O=c1[nH]c(CCl)nc2sc(-c3ccccc3)cc12	9058962	XIZLGTMVTXLUGC-UHFFFAOYSA-N	276.748	3.390	50	40	CGGB	
COO[C@@](C)(C(=O)c1ccccc1)c1ccccc1	68604954	PLYHCFGIBAXCNA-MRXNPFEDSA-N	256.301	3.363	50	40	CGGB	
CC/C(=N\NC(N)=O)C(c1ccccc1)c1ccccc1	5698963	XMGVHPPYYJTUDC-XDJHFCHBSA-N	281.359	3.253	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@H]2CC[C@@H]1C2)[C@@H]1C[C@@H]1c1ccccc1	16667509	MAYMNKZQJBDATR-TYNXFHRJSA-N	282.387	3.328	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)s1	50100025	YHXUOHWRHBMJTH-FMIVXFBMSA-N	274.389	3.412	50	40	CGGB	
Cn1c(/C(C#N)=C\c2cccc(O)c2)nc2ccccc21	33377463	WMRHZZDZWPJNNZ-LCYFTJDESA-N	275.311	3.343	50	40	CGGB	
O=C(N/N=C1/C[C@H]2CC[C@@H]1C2)c1c[nH]c2ccccc12	5685498	ZMAOCMUFHLKPEH-GUOPMMFYSA-N	267.332	3.074	50	40	CGGB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N/N=C/c1ccc(O)cc1)C2	5246492	PQZHJSXKEMUNIG-MAWIPDFUSA-N	298.386	3.225	50	40	CGGB	
N#C/C(=C\C=C\c1ccco1)C(=O)Nc1ccccc1	6240953	JAFQQLUMIISYLF-NUTCGYRKSA-N	264.284	3.381	50	40	CGGB	
O=C(N/N=C/c1ccsc1)c1ccccc1Cl	4807501	VSYMBACKGCXKFM-VGOFMYFVSA-N	264.737	3.165	50	40	CGGB	
Cc1ccc(C(=O)/C(C#N)=C/c2ccc(C(=O)O)cc2)cc1	4616503	CJICEYRKEIIMAG-MHWRWJLKSA-N	291.306	3.483	50	40	CGGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C\c2ccsc2)cc1	96021826	DXBRNTBBYSBKEO-ZSOIEALJSA-N	289.381	3.395	50	40	CGGB	
O=C(N/N=C/c1ccc(O)cc1)c1ccc2ccccc2c1	42645480	NFVWSTQMNKHUPC-XDHOZWIPSA-N	290.322	3.309	50	40	CGGB	
C[Si](C)(C)OC(=O)c1cc(F)c(F)c(F)c1F	1565684022	QXPCNKFJQBTJDF-UHFFFAOYSA-N	266.266	3.235	50	40	CGGB	
O=C(N/N=C/[C@H]1CC=CCC1)[C@H]1C[C@H]1c1ccccc1	5947693	UOAUDCHYSWQHCD-DPJIRJOXSA-N	268.360	3.248	50	40	CGGB	
Cc1nc2ccccc2c2c1C[C@H](CBr)O2	84518	OJJRSJALMJTZDF-SECBINFHSA-N	278.149	3.242	50	40	CGGB	
O[C@@H](CBr)c1ccc(Cl)c(Cl)c1	1593655	ZFMARCNWWLHGAZ-QMMMGPOBSA-N	269.953	3.422	50	40	CGGB	
N#C/C(=C/c1ccc(O)cc1)C(=O)Nc1ccccc1F	59117190	NNLYRTQYLRCSJO-XFXZXTDPSA-N	282.274	3.077	50	40	CGGB	
Cc1ccc(OCC(=O)N/N=C/c2ccccc2C)c(C)c1	3023083	YDWJZXVNXVLSHY-YBFXNURJSA-N	296.370	3.141	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C/c1cccc2ccccc12	3570604	SFQAIJUBBHEPEB-XNTDXEJSSA-N	264.328	3.271	50	40	CGGB	
N#C/C(=C/c1ccc2c(c1)OCO2)c1ccc(C(=O)O)cc1	408544372	SQHXUGACCSVLDO-AUWJEWJLSA-N	293.278	3.178	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(N(C)C)o2)cc1	408798948	XMSNXHBBBALSMT-JLHYYAGUSA-N	295.342	3.200	50	40	CGGB	
CC[C@@H]1C[C@H]2CCC[C@@](NC(=O)[C@@H](C)Cl)(C1)C2	6566688	OCXWIIXCVMUXFX-HKUMRIAESA-N	257.805	3.479	50	40	CGGB	
COc1ccccc1/C=N/NC(=O)c1ccccc1Cl	260618	KMLBYIMAMNFEHG-LICLKQGHSA-N	288.734	3.113	50	40	CGGB	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2[C@H]1C=CCCC1	549857	HXKCQCXVJJIJLN-XHDPSFHLSA-N	298.386	3.326	50	40	CGGB	
C[C@H]1CCc2c(sc3nc(CCCl)nc(N)c23)C1	8024240	WUMXMSDEEPQMHG-ZETCQYMHSA-N	281.812	3.180	50	40	CGGB	
O=C(N/N=C\c1ccc(N2CCCC2)o1)Nc1ccccc1	408848065	OSJJFOCZHIDMMR-ATVHPVEESA-N	298.346	3.035	50	40	CGGB	
FC(F)(F)c1cnc(NCCCl)c(Cl)c1	71873550	UPUFGQOMCAKVOM-UHFFFAOYSA-N	259.058	3.405	50	40	CGGB	
O=C(Nc1ccc(Cl)cc1)OCC#CCCl	1652016	QBEXUBXQPHUBEC-UHFFFAOYSA-N	258.104	3.131	50	40	CGGB	
Oc1ccc(Cl)cc1CN(CCCl)CCCl	1602613	WHOSVFBTZSIJQY-UHFFFAOYSA-N	282.598	3.325	50	40	CGGB	
COc1ccc(/C=C(/C#N)c2ccccc2)cc1C(=O)O	59485059	YJABJTCCTPTYAH-ZROIWOOFSA-N	279.295	3.458	50	40	CGGB	
N#C/C(=C/c1ccsc1)C(=O)NC1CCCCC1	3329634	LXFRWBPTWFNMRC-WQLSENKSSA-N	260.362	3.104	50	40	CGGB	
CCC/C(=N\NC(=O)c1ccncc1)c1ccccc1	4656531	GYCWSEXBZWCIOY-OBGWFSINSA-N	267.332	3.016	50	40	CGGB	
N#C/C=C/c1ccc(OC(F)F)cc1OC(F)F	78406366	ONOSFTARQYFMFA-OWOJBTEDSA-N	261.174	3.426	50	40	CGGB	
Oc1cccc(Br)c1CBr	238723018	HBWWUEYHRQGNLP-UHFFFAOYSA-N	265.932	3.050	50	40	CGGB	
C[PH](c1ccccc1)(c1ccccc1)c1ccccc1	104077590	LUEHMMBSOBSVGA-UHFFFAOYSA-N	278.335	3.343	50	40	CGGB	in-vitro
C=CCOc1ccc(/C=C(/C#N)C(=O)NC2CCCC2)cc1	6819956	UIYYUMUVYWPGOQ-QINSGFPZSA-N	296.370	3.217	50	40	CGGB	
N#CC(C#N)=C(N)/C(C#N)=C(\C=C\c1cccs1)C1CC1	103441421	RKVZDANKHFMVSY-HBLIKVQQSA-N	292.367	3.251	50	40	CGGB	
Cc1cccc(CN2C(=O)C(=C(C#N)C#N)c3ccccc32)c1	1320726	IFAKLJVJNDAWDD-UHFFFAOYSA-N	299.333	3.343	50	40	CGGB	
COc1ccc(CC(=O)N/N=C/C=C/c2ccccc2)cc1	5513650	FUEYDKCBAGLZGD-ULKOKDFMSA-N	294.354	3.053	50	40	CGGB	
O=C(NNc1ccccc1)c1cc(Cl)nc(Cl)c1	163164	SNOSJOAVOLOFAL-UHFFFAOYSA-N	282.130	3.145	50	40	CGGB	
CC[C@H](C(=O)N/N=C(\C)c1cccnc1)c1ccccc1	15934172	ZPAIUMLMIHDCJW-HUCUOGIVSA-N	281.359	3.116	50	40	CGGB	
CNc1ccccc1C(=O)N/N=C\C=C\c1ccccc1	17024624	MTSBRDPBWBAJEY-FWANDEGBSA-N	279.343	3.157	50	40	CGGB	
CCOC(=O)C(C#N)=C1C=C(C)N(c2cccnc2)C(C)=C1	73607	SISWUUDUYGBEPU-UHFFFAOYSA-N	295.342	3.092	50	40	CGGB	
Nc1ccc(C(=O)NN=C2CCCCCCC2)cc1	45734	XDJXGJPEYMKBDW-UHFFFAOYSA-N	259.353	3.099	50	40	CGGB	
O=C(N/N=C1/CCCc2ccccc21)c1ccccc1F	17008774	XLTYFUKHLXVELF-MNDPQUGUSA-N	282.318	3.296	50	40	CGGB	
CCOc1cccc(NC(=O)/C(C#N)=C/c2ccco2)c1	18192455	RAWIPKJCCNPQOS-FMIVXFBMSA-N	282.299	3.224	50	40	CGGB	
CCCCC(=O)N/N=C(\C)c1ccc(Cl)cc1	5524584	JEXHXICBKMQWAG-XNTDXEJSSA-N	252.745	3.370	50	40	CGGB	
ClCc1nnc(COc2ccc(Cl)cc2)o1	20135843	TZPLISYZBRDRQY-UHFFFAOYSA-N	259.092	3.041	50	40	CGGB	
CC[C@@H](C)Oc1ccccc1/C=C(\C#N)C(=O)N1CCCC1	409368039	LVQIUZNCEGJQFJ-RGHBXIHOSA-N	298.386	3.393	50	40	CGGB	
COc1cc(C=O)ccc1OCCCCBr	43465066	CJDAGPVEYQCODY-UHFFFAOYSA-N	287.153	3.062	50	40	CGGB	
Oc1ccc(NC[C@@H](Br)C(F)(F)F)cc1	1083811682	CTJFXSRXGSIZSQ-MRVPVSSYSA-N	284.075	3.130	50	40	CGGB	
O=[N+]([O-])c1c(C(Cl)Cl)ncn1Cc1ccccc1	100034165	SQNXSXWUOVTBIX-UHFFFAOYSA-N	286.118	3.316	50	40	CGGB	
CC1=C(C#N)C(c2sccc2C)C(C#N)=C(C)N1	19594407	IYOKNXZYQGNLRO-UHFFFAOYSA-N	255.346	3.338	50	40	CGGB	
CCCOc1ccccc1/C=N/NC(=O)Cc1ccccc1	5431868	ULCNCTGBRICEFR-XMHGGMMESA-N	296.370	3.168	50	40	CGGB	
COC(/C=C/Nc1ccc(C)c(C)c1)=C(C#N)C#N	100331975	HCJAXNQKSDAKHM-VOTSOKGWSA-N	253.305	3.177	50	40	CGGB	
Cc1cc(N(CCC#N)C(=O)CCl)ccc1Cl	12505025	QSEAHGVSAVAQEV-UHFFFAOYSA-N	271.147	3.134	50	40	CGGB	
COc1cccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)c1	5069455	KFBALXWCPOMMFC-RIYRZUHRSA-N	298.386	3.297	50	40	CGGB	
CC1CCC(=NNC(=O)c2ccc(Cl)cc2O)CC1	17008442	QXKXKYCYPBGOKP-UHFFFAOYSA-N	280.755	3.342	50	40	CGGB	
C/C(=N\NC(=O)c1cccc2ccccc12)c1cccnc1	4611174	VSIZTHJOHOTCPB-DEDYPNTBSA-N	289.338	3.389	50	40	CGGB	
CCOC(=O)N/N=C(\C)c1ccc(Cl)c(Cl)c1	5717081	GVLAKVLFPMLELU-VGOFMYFVSA-N	275.135	3.464	50	40	CGGB	
C[Si](C)(C)[C@H](Br)CBr	196536881	BRJHCBRLJLIXJJ-YFKPBYRVSA-N	260.045	3.022	50	40	CGGB	
Clc1ccc2c(c1)C[C@H](CI)O2	85539406	KIMDXFYHPYQWPB-MRVPVSSYSA-N	294.519	3.079	50	40	CGGB	
CCCCn1c(CC2CCCCC2)ccc1C(=O)NN	226024038	COKGDIKZKNJDQQ-UHFFFAOYSA-N	277.412	3.015	50	40	CGGB	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccccn1	227897	HTBNYECBUASVLQ-CAOOACKPSA-N	294.141	3.152	50	40	CGGB	
OC[C@@H](OC/C=C/CCl)c1ccc(Cl)cc1	1579102	LPANEPBTPPCUPJ-YYRQZUAOSA-N	261.148	3.185	50	40	CGGB	
CCC/C=N/NC(=O)Cc1cccc2ccccc12	5455179	LQANUMLZBDXOHX-GZTJUZNOSA-N	254.333	3.284	50	40	CGGB	
COC(=O)[C@H](Cl)c1ccc(Cl)cc1Cl	50977971	NQZXQUQORVSPKW-MRVPVSSYSA-N	253.512	3.446	50	40	CGGB	
N#C/C(=C/c1cccnc1)C(=O)Nc1ccc(Cl)cc1	6815806	MATFNXIHGVRLAD-WQLSENKSSA-N	283.718	3.281	50	40	CGGB	
Cc1cc(C)c(C(Cl)Cl)c(C)c1/C=C(/C#N)C(N)=O	102206227	REKICWJAGDFFDC-YHYXMXQVSA-N	297.185	3.480	50	40	CGGB	
O=C(CCl)Nc1nc2c(F)cc(Cl)cc2s1	20131790	ONDDNQUUOVDTKS-UHFFFAOYSA-N	279.123	3.266	50	40	CGGB	
Cc1cccc(C(=O)N/N=C/C=C/c2ccco2)c1	5418308	ZZGQLJPNUBLYOT-KSSILLOLSA-N	254.289	3.017	50	40	CGGB	
COc1cccc(/C=N/NC(=O)/C=C/c2ccc(C)cc2)c1	409062195	PLZUUSWMKGMMDW-LHBLNFFHSA-N	294.354	3.167	50	40	CGGB	
CC(=O)Nc1ccc(N(Nc2ccccc2)C(C)=O)cc1	3845137	VMEIVUORYOLVJU-UHFFFAOYSA-N	283.331	3.025	50	40	CGGB	biogenic
O=C(N/N=C\c1cccs1)c1ccc(Cl)cc1	5945304	CDPIHLDAYBLAOJ-ZSOIEALJSA-N	264.737	3.165	50	40	CGGB	
COc1ccccc1C(=O)N/N=C(\C)c1ccc(C)cc1C	5538358	WTXZVCUTSXPWEH-XMHGGMMESA-N	296.370	3.466	50	40	CGGB	
CCOc1cc(/C=C(\C#N)C(=O)C(C)(C)C)ccc1O	6944415	BMCDJRZZKFNPNQ-XYOKQWHBSA-N	273.332	3.313	50	40	CGGB	
COc1cc(Br)cc(CBr)c1	39199631	PGBXZQKIIWHFGI-UHFFFAOYSA-N	279.959	3.353	50	40	CGGB	
C/C(=N\NC(=O)c1cccnc1)c1ccc2c(c1)CCCC2	5222829	YQCPZIOGBPHVQM-DEDYPNTBSA-N	293.370	3.114	50	40	CGGB	
N#CC(C#N)=C1Nc2ccccc2[C@H](c2ccccc2)N1	16478533	UMPNCPSZTWTBPT-INIZCTEOSA-N	272.311	3.050	50	40	CGGB	
CCN(Cc1ccc(Br)s1)C(=O)CCl	4205175	NLZAEWWOYAJKCZ-UHFFFAOYSA-N	296.617	3.098	50	40	CGGB	
ClCc1cc(Br)cc2c1OCOC2	4289155	MJTVUEYQWXWQKF-UHFFFAOYSA-N	263.518	3.054	50	40	CGGB	
O=C1O[C@H](Br)c2cccc(Br)c21	169797464	VTFWVULRNNIEBF-ZETCQYMHSA-N	291.926	3.013	50	40	CGGB	
CCn1cccc1/C=C(/C#N)c1cccc([N+](=O)[O-])c1	6226236	PHNQLAVLWHUKSO-RAXLEYEMSA-N	267.288	3.480	50	40	CGGB	
O=C(N/N=C\c1c(O)ccc2ccccc12)c1ccccc1	13954130	QQUWFXMXRVAVCX-UNOMPAQXSA-N	290.322	3.309	50	40	CGGB	
O=C(N/N=C/C=C/c1ccccc1)c1ccccc1[N+](=O)[O-]	1953188	VBMLPZFAHIYYTL-YIERNNEGSA-N	295.298	3.024	50	40	CGGB	
C=CCNC(=O)/C(C#N)=C/c1ccc(C(C)(C)C)cc1	2682470	WDUMULUTZCWMQI-SDNWHVSQSA-N	268.360	3.193	50	40	CGGB	
N#CSc1ccc(NC(=O)/C(C#N)=C/c2ccco2)cc1	4601412	QQACRVNPQPFPRM-DHZHZOJOSA-N	295.323	3.398	50	40	CGGB	
CCC1CCC(=NNC(=O)c2ccc(OC)cc2)CC1	5524511	LGZIYKHTPUZBGN-UHFFFAOYSA-N	274.364	3.381	50	40	CGGB	
CC(C)COc1ccc(C(=O)Cl)cc1[N+](=O)[O-]	72226457	DDAIXJYWCGQIQY-UHFFFAOYSA-N	257.673	3.009	50	40	CGGB	
Cc1cc(C)cc(-n2nnc(CCl)c2CCl)c1	100021620	RMQBJXCCBQULPJ-UHFFFAOYSA-N	270.163	3.362	50	40	CGGB	
Cc1cccc(C(=O)N(C(=O)c2cccc(C)c2)N(C)C)c1	1690874	RWGAOPYZGWFOKA-UHFFFAOYSA-N	296.370	3.063	50	40	CGGB	
CC(C)(C)CC(=O)C(C#N)=C1Nc2ccccc2N1	5685907	OJOWOZOCXQARLQ-UHFFFAOYSA-N	255.321	3.264	50	40	CGGB	
Cc1ccsc1C(=O)NN=C1CCCCCC1	15934307	RVGUQOWRVJGUCN-UHFFFAOYSA-N	250.367	3.497	50	40	CGGB	
N#CC(C#N)=Cc1ccc(OC(=O)c2ccc(F)cc2)cc1	871842	OJKXRLUYIWYFCH-UHFFFAOYSA-N	292.269	3.475	50	40	CGGB	
O=C(O)CCc1ccc(CSCCCl)cc1	1682115	HERXCPLQLPGVGR-UHFFFAOYSA-N	258.770	3.176	50	40	CGGB	
Cc1[nH]c2ccccc2c1C(=O)CBr	34962688	IRPYVISZFBCCTK-UHFFFAOYSA-N	252.111	3.054	50	40	CGGB	
O=C(CCCl)NC1(Cc2ccc(O)cc2)CCCCC1	4601956	OYDAKCLFKKBAGA-UHFFFAOYSA-N	295.810	3.383	50	40	CGGB	
O=C(CCc1ccccc1)N/N=C/CCc1ccccc1	5682368	BAHUSOIBATYJHQ-XDJHFCHBSA-N	280.371	3.354	50	40	CGGB	
COc1ccc(Cl)cc1C(=O)N/N=C1/C[C@H]2C=CC[C@H]12	5918004	AJTLTNMJTDGQJG-LKNMKLBPSA-N	290.750	3.030	50	40	CGGB	
Cc1cc(/C=N/NC(=O)c2cccc(Cl)c2)c(C)n1C	408782213	GAXIVBWEIXEUGU-RQZCQDPDSA-N	289.766	3.059	50	40	CGGB	
O=C(Cl)c1ccc(F)c(Br)c1F	75914887	DRUQXBIIAQRSBR-UHFFFAOYSA-N	255.445	3.106	50	40	CGGB	
CC1=C[C@@H](C)C2(COC(CBr)OC2)[C@H](C)C1	5447502	QHTOBVTUAAGHMD-OKZRHMCRSA-N	289.213	3.363	50	40	CGGB	
CCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	5465529	XZOOENHPRLIYIY-UHFFFAOYSA-N	287.271	3.213	50	40	CGGB	
O=C(Br)c1ccccc1CBr	2507443	BKBQJEGATMJTIY-UHFFFAOYSA-N	277.943	3.117	50	40	CGGB	
CC(C)c1cc(C(=O)N/N=C/c2ccncc2)cs1	373968	FXHXAMGEYFIFRY-LZYBPNLTSA-N	273.361	3.030	50	40	CGGB	
Cc1csc(CC(=O)NN=C2CCCCCCC2)n1	7906040	DLXDONKVHPRURF-UHFFFAOYSA-N	279.409	3.211	50	40	CGGB	
COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)Cl	9738436	HGOAHJZPRGLRJS-ZETCQYMHSA-N	262.136	3.223	50	40	CGGB	
O=C(N/N=C1/CCCc2ccccc21)c1ccc(F)cc1	34690555	UQGKLMYAJDPQBW-MNDPQUGUSA-N	282.318	3.296	50	40	CGGB	
Cc1ccc(/C=C/C(=O)NNc2ccccc2)cc1	120449941	MDVFNXXQOPJBFL-VAWYXSNFSA-N	252.317	3.152	50	40	CGGB	
COc1ccc2ccc(OC)c(C(=O)Cl)c2c1	217711996	LAAUKQWQOXIPEC-UHFFFAOYSA-N	250.681	3.236	50	40	CGGB	
N#C/C(=C1\C=C/C(=N/O)C(Cl)=C1)c1ccccc1	5734181	PUGDLVPAXCLGPY-VVTAYZPUSA-N	256.692	3.486	50	40	CGGB	
Cc1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)s1	5069669	XJNWEUMVVRZRPP-FMIVXFBMSA-N	284.388	3.439	50	40	CGGB	
N#Cc1cccc(C(=O)CCCCBr)c1	308803008	MUZGFBHTUWQXSM-UHFFFAOYSA-N	266.138	3.306	50	40	CGGB	
O=c1[nH]c(C(Cl)Cl)nc2sc3c(c12)CCCC3	348175	DUYGXRJCPKGVJU-UHFFFAOYSA-N	289.187	3.340	50	40	CGGB	
CCOc1ccc(/C=N/NC(=O)c2cccc(C)c2)cc1	587535	SJYACIJHBYMNQM-LDADJPATSA-N	282.343	3.158	50	40	CGGB	
CCc1ccc(CC(=O)N/N=C(\C)c2ccccc2)cc1	409363686	MHFDCXKLDUNPFI-XMHGGMMESA-N	280.371	3.332	50	40	CGGB	
O=C(Cl)[C@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1	45952565	OYGBMRYWWNVDJK-LURJTMIESA-N	292.549	3.112	50	40	CGGB	
C[C@H](NC(=O)[C@@H](C)Cl)C12CC3CC(CC(C3)C1)C2	13608928	XFXVECPKVXXMER-ZBZBBCKZSA-N	269.816	3.335	50	40	CGGB	
CC(/C=C\c1ccccc1)=N/NC(=O)c1ccc(O)cc1	17140925	YKQCDDLJUCRNPX-UULHPABUSA-N	280.327	3.211	50	40	CGGB	
O=C(CCl)N1c2ccccc2S[C@H]2C=CC=C[C@@H]21	157649	MJWFQSVXOXKRRF-JQWIXIFHSA-N	277.776	3.227	50	40	CGGB	
CCn1cccc1/C=C(/C#N)C(=O)Nc1ccc(C)cc1	408941435	VULHDAOFILDQOH-KAMYIIQDSA-N	279.343	3.362	50	40	CGGB	
C[C@@H]1CCC/C(=N\NC(=O)CCc2ccccc2)C1	13950525	IPLYKQSPWUYCHA-BVFVFODLSA-N	258.365	3.302	50	40	CGGB	
CCCC/C(C)=N/NC(=O)COc1ccccc1C	4523802	NGXORKNTHQBBIZ-DTQAZKPQSA-N	262.353	3.056	50	40	CGGB	
C[C@H](Cl)C(=O)N[C@@H](C)c1ccc2c(c1)CCCC2	35222668	BIHJSEKPLJLDBH-QWRGUYRKSA-N	265.784	3.370	50	40	CGGB	
Oc1ccc(OC[C@H](Br)C(F)(F)F)cc1	1083811088	VJBLVEPSWORAFY-QMMMGPOBSA-N	285.059	3.097	50	40	CGGB	
O=C(CCCCCCl)Nc1cccc([N+](=O)[O-])c1	2577721	HVWMGZCXIAUUQN-UHFFFAOYSA-N	270.716	3.333	50	40	CGGB	
BrCc1ccc(-c2cnns2)cc1	167634401	TWFBWCABIZOZMV-UHFFFAOYSA-N	255.140	3.100	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)CC2(C)SCCS2)cc1	8371651	WIMNRUGQNQQUIV-XNTDXEJSSA-N	294.445	3.031	50	40	CGGB	
O=P(c1ccccc1)(c1ccccc1)c1cccc(F)c1	59103451	UKYHKRNPUWIQSV-UHFFFAOYSA-N	296.281	3.465	50	40	CGGB	
C/C(=N\NC(=O)c1ccccn1)c1ccc2ccccc2c1	4599921	DTAITBXROZNLEE-DEDYPNTBSA-N	289.338	3.389	50	40	CGGB	
CC[C@H](C)Oc1ccccc1/C=C(\C#N)C(=O)N1CCCC1	409368037	LVQIUZNCEGJQFJ-AOHITCTBSA-N	298.386	3.393	50	40	CGGB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NN=Cc1ccccc1O)C2	253498578	SFGRYJPIYZKPJI-KBXCAEBGSA-N	298.386	3.225	50	40	CGGB	
Cc1ccc(NNC(=O)c2cc(F)cc(F)c2)c(C)c1	12598986	SBGKYDMYDNOMBJ-UHFFFAOYSA-N	276.286	3.339	50	40	CGGB	
C/C(=N\NC(=O)c1cccc(Cl)c1)c1ccc(O)cc1	5222642	LASGSOROPFOCAZ-LICLKQGHSA-N	288.734	3.200	50	40	CGGB	
Cc1cccc(OCc2nnc(CCl)o2)c1C	20135836	GINIGZLHOCNXSD-UHFFFAOYSA-N	252.701	3.004	50	40	CGGB	
O=C(CCl)N(Cc1ccc(Cl)cc1)C1CC1	32110474	SFJJDEBADLRQBL-UHFFFAOYSA-N	258.148	3.070	50	40	CGGB	
C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccccc1	5130732	NMGGJUZRPGJWDL-QLILSWMVSA-N	268.360	3.288	50	40	CGGB	
O=C(N/N=C/c1cccc(O)c1)c1cccc2ccccc12	5704988	XJFHDMWYOSXUQX-XDHOZWIPSA-N	290.322	3.309	50	40	CGGB	
O=C(NCCBr)Nc1ccc2ccccc2c1	1593218	MWYZFKDSXGXFSA-UHFFFAOYSA-N	293.164	3.356	50	40	CGGB	
CCCCCCCC[S@](=O)CCOCCCl	104387865	DTAJUPVKHUXADS-MRXNPFEDSA-N	268.850	3.351	50	40	CGGB	
CC(C)[C@@H](Cl)C(=O)Nc1ncc(C(C)(C)C)o1	72220083	SREALUJBTHJNKO-SECBINFHSA-N	258.749	3.174	50	40	CGGB	
N#C/C(=C\c1ccc(OCC(=O)O)cc1)c1cccc(F)c1	15013772	OPEODDCRPWASHA-RIYZIHGNSA-N	297.285	3.353	50	40	CGGB	
N#C/C(=C1\C=C/C(=N\O)C(Cl)=C1)c1ccccc1	17159667	PUGDLVPAXCLGPY-KMAOEOGZSA-N	256.692	3.486	50	40	CGGB	
CC(C)=CCCC1=CC[C@@H](/C=N/NC(N)=O)[C@H](C)C1	4184338	BRIABSSIEDQPDE-STYDFJLESA-N	263.385	3.359	50	40	CGGB	
O=C(OCc1ccccc1)N1CCC[C@@H]1CBr	39398535	SWEDETNNQUBIJG-GFCCVEGCSA-N	298.180	3.183	50	40	CGGB	
Fc1c(F)c(F)c(CCBr)c(F)c1F	138108017	WKVNIBKNDBGQAG-UHFFFAOYSA-N	275.014	3.320	50	40	CGGB	
CCc1ccc(/C=N\NC(=O)Nc2ccccc2)cc1	136950031	QDJIOBVVKVTHLL-ATVHPVEESA-N	267.332	3.405	50	40	CGGB	
Cc1cccc(/C=N/NC(=O)c2ccccc2C)c1	498237	RUNIIEKTDQJKNL-GZTJUZNOSA-N	252.317	3.067	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/[C@@H]2CC=CCC2)cc1C	5618054	BFGUYXYZAJZAAX-SWEABUAFSA-N	256.349	3.375	50	40	CGGB	
O=C(O)[C@@H](Br)CC12CC3CC(CC(C3)C1)C2	158333	PUAGRYZIDKBMKG-ZQMDXNIRSA-N	287.197	3.441	50	40	CGGB	
O=[N+]([O-])CCCCCCCCCBr	1857793821	CIJVFQKROMYHLT-UHFFFAOYSA-N	252.152	3.389	50	40	CGGB	
COC(=O)c1ccc(-c2nc(CCl)c(C)o2)cc1	39320631	AIECEJBJUVTIRQ-UHFFFAOYSA-N	265.696	3.175	50	40	CGGB	
CC(C)=NNC(=O)c1cc2c(s1)CCCCC2	32578430	YQUZSSPKJBSFPN-UHFFFAOYSA-N	250.367	3.143	50	40	CGGB	
Cn1c(SCCCCl)nnc1-c1ccccc1F	228979560	CVCAWLGOFHJJLM-UHFFFAOYSA-N	285.775	3.342	50	40	CGGB	
Cc1cc(Cl)cc(/C=N/NC(=O)c2cccs2)c1O	569171	HCWUHMGVOKOXDP-VIZOYTHASA-N	294.763	3.179	50	40	CGGB	
N#C/C(=C/c1cccc(C#N)c1)C(=O)c1ccccc1	17197879	KEHYEWBBNJHCOM-YBEGLDIGSA-N	258.280	3.348	50	40	CGGB	
C/C(=C\C(=O)c1ccccc1)NNC(=O)c1ccc(C)cc1	59367550	UHCHVOIAUHQBFS-WYMLVPIESA-N	294.354	3.016	50	40	CGGB	
N#C/C(C(=O)c1ccco1)=C1\Nc2ccccc2S1	12467676	DZSQFQMLIHFTJX-ZROIWOOFSA-N	268.297	3.415	50	40	CGGB	
Cc1ccc(/C=N\NC(=O)Nc2ccccc2)cc1	33319072	CLXUTLHTTZFDRU-WJDWOHSUSA-N	253.305	3.151	50	40	CGGB	
C/C=C\C1(/C=C\C)C(=O)OC(=O)C1(/C=C\C)/C=C\C	104360704	OYNOZYCJSZYBNV-XIMJPLDWSA-N	260.333	3.347	50	40	CGGB	
CN(C)c1ccc(NC(=O)/C(C#N)=C\c2ccccc2)cc1	194437302	OHDOBGXUTWJVTE-QINSGFPZSA-N	291.354	3.298	50	40	CGGB	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccco1	227761	RJDGAIYNMVYWGG-VIZOYTHASA-N	283.114	3.350	50	40	CGGB	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)NCc1ccco1	3570338	HQCGNINUUVIEEN-XYOKQWHBSA-N	286.718	3.156	50	40	CGGB	
COc1ccccc1/C=C(\C#N)C(=O)N[C@@H]1CCCC[C@H]1C	3615774	KIUHHWKUILERTA-UDYJGSTKSA-N	298.386	3.297	50	40	CGGB	
CC[C@@H](C)Oc1ccccc1/C=N/NC(=O)c1cccnc1	408604130	STNNVVKZBZFIKM-KZKLBEMASA-N	297.358	3.023	50	40	CGGB	
N[C@H](Cc1ccc(S(F)(F)(F)(F)F)cc1)C(=O)O	97950037	AOHKRFDNEZJUEK-MRVPVSSYSA-N	291.241	3.298	50	40	CGGB	
CCCOc1c(F)c(F)c(C(=O)Cl)c(F)c1F	7262476	SOLIKRPEJVVDMV-UHFFFAOYSA-N	270.609	3.411	50	40	CGGB	
CCOc1ccc(/C(C)=N/NC(=O)c2ccccc2)cc1	495823	HVYRHOYVXXXRMQ-QGOAFFKASA-N	282.343	3.239	50	40	CGGB	
Cc1cccc(NC(=O)[C@@H](Br)C(C)C)c1	4031981	XPZKFGYUBHSCCN-NSHDSACASA-N	270.170	3.353	50	40	CGGB	
C[C@@]12CC3CC(NC(=O)CCl)(C1)C[C@](C)(C3)C2	34925603	KGVLSQFCBARNBE-AMZBWDOQSA-N	255.789	3.090	50	40	CGGB	
CCCOC(=O)[C@@H](Br)c1ccccc1	2043246	DFORELXXQPYYGT-JTQLQIEISA-N	257.127	3.076	50	40	CGGB	
Cc1ccc(C(=O)N[C@H](Cl)C(=O)c2ccccc2)cc1	196123213	QPWZWQLSNBTMRE-HNNXBMFYSA-N	287.746	3.173	50	40	CGGB	
CCO[Si](/C=C/c1cccc2c1CC2)(OCC)OCC	604938069	JWQASAHUJNDOAE-OUKQBFOZSA-N	292.451	3.386	50	40	CGGB	
CC[C@@H](C)Oc1ccc(/C=C(/C#N)C(N)=S)cc1OC	6224144	VDKSHLSOXRRRBG-VPMLRQHESA-N	290.388	3.066	50	40	CGGB	
CC(/C=C/c1ccc(Cl)c(Cl)c1)=N/NC(N)=O	5503149	XLHPPBNDRULZEK-POTCTRDHSA-N	272.135	3.051	50	40	CGGB	
COC(=O)[C@@H](Cl)c1cccc(C(F)(F)F)c1	50977941	SQEBQISWCVFXCQ-QMMMGPOBSA-N	252.619	3.158	50	40	CGGB	
COc1cc(/C=C(/C#N)c2ccc(C#N)cc2)ccc1O	409373855	VLSSKEBGULBTCI-NVNXTCNLSA-N	276.295	3.337	50	40	CGGB	
Clc1cc(CBr)c(Br)cn1	98179097	QNLGDTQQRGIQPC-UHFFFAOYSA-N	285.366	3.392	50	40	CGGB	
CCN(CC)C[C@@H](Cl)COc1ccccc1C	5573191	CWPFVSGATPIJPA-CYBMUJFWSA-N	255.789	3.323	50	40	CGGB	
N#CC1=C(N)Oc2cc(N)ccc2[C@@H]1c1cccc(Cl)c1	42198	YVSXDMVFHSTMOJ-HNNXBMFYSA-N	297.745	3.140	50	40	CGGB	
O=C(CCl)Nc1cc(Cl)ccc1N1CCCC1	1726643	DQPKONGCCKGYRG-UHFFFAOYSA-N	273.163	3.118	50	40	CGGB	
O=C(Cl)c1ccc(COCC(F)(F)F)cc1	2521298	HZDYCAPJGXGEOL-UHFFFAOYSA-N	252.619	3.145	50	40	CGGB	
CCCCCCCC(=O)NNC(=S)Nc1ccccc1	102078334	COFOITOZJJAYDJ-UHFFFAOYSA-N	293.436	3.365	50	40	CGGB	
C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccc(F)cc1	6455073	BFIROOYMHLPYQG-JUICJWRVSA-N	286.350	3.428	50	40	CGGB	
O=C(N/N=C/C(Cl)=C\c1ccccc1)c1ccco1	13114158	AKHFEMBMIPNCMV-JXTNESPGSA-N	274.707	3.275	50	40	CGGB	
C=CCOc1ccc(Br)cc1C=C(C#N)C#N	408817460	NJCDAEUIRDTEBE-UHFFFAOYSA-N	289.132	3.444	50	40	CGGB	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)N=C=S	70461495	CWQVVUTYUWNRDG-ZCFIWIBFSA-N	276.144	3.390	50	40	CGGB	
CC(=O)Oc1ccccc1C(=O)CCCCCl	43212809	ZAWAIUHAXABLQL-UHFFFAOYSA-N	254.713	3.204	50	40	CGGB	
C/C(=N/NC(=O)[C@H](C)Nc1ccccc1)c1ccc(F)cc1	15931043	LOXBYUQQHCZVJC-RQZLXBNYSA-N	299.349	3.167	50	40	CGGB	
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1cccnc1	100195023	LARXYNLRIYUAHH-MLPAPPSSSA-N	299.337	3.090	50	40	CGGB	
CCC/C(=N/NC(=O)c1ccc(N)cc1)c1ccccc1	12403933	QSZSERVNOWQRIA-MNDPQUGUSA-N	281.359	3.203	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)NCCc2ccccc2)cc1	28356403	ADSJBWUGNQPURX-QGOAFFKASA-N	290.366	3.261	50	40	CGGB	
COC(=O)N/N=C/c1ccc(Sc2ccc(C)cc2)o1	4170771	NSRZAKAKQHQGIV-OQLLNIDSSA-N	290.344	3.429	50	40	CGGB	
C/C(=N\NC(=O)[C@]1(C)CC1(Cl)Cl)c1ccccc1C	17024689	AQRXZGVHLLUXKN-VZWMTCDZSA-N	299.201	3.419	50	40	CGGB	
C/C(=N/NC(=O)c1ccccc1)c1ccc(C)cc1	5362892	AWWXRFPQSOVNTR-LGMDPLHJSA-N	252.317	3.149	50	40	CGGB	
O=S1(=O)C(CCCl)=C(Cl)c2ccc(F)cc21	93377	YICFPQNTACEOLH-UHFFFAOYSA-N	281.135	3.149	50	40	CGGB	
CCC1CCC(=NNC(=O)c2cccs2)CC1	373012	YIWCFFAOJCLSLX-UHFFFAOYSA-N	250.367	3.434	50	40	CGGB	
Oc1cc(CCl)nc2c(-c3ccc(Cl)cc3)cnn12	9877267	VCFCTBORHSEFQP-UHFFFAOYSA-N	294.141	3.494	50	40	CGGB	
O=C(Cl)[C@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1	45952582	SIOLWCNJNAEYTG-LURJTMIESA-N	292.549	3.112	50	40	CGGB	
C[C@@H](SCc1ccccc1)C(=O)N/N=C/c1ccccc1	221830	OGKVNNPXZCAHIA-CRRKTRLDSA-N	298.411	3.459	50	40	CGGB	
N#CC(Nc1ccccc1F)=C1C(=O)c2ccccc2C1=O	148233	DOPBLHXVISKZEI-UHFFFAOYSA-N	292.269	3.094	50	40	CGGB	
N#C/C(=C/c1ccccc1)[C@@H](NO)Nc1ccccc1	1851309	WLNJVEPPXILBFD-SYCZXOQXSA-N	265.316	3.011	50	40	CGGB	
CN(C)C(=O)/C(C#N)=C\c1ccc(-c2ccccc2)cc1	59334979	WQMAKGXYPIUDDG-ATVHPVEESA-N	276.339	3.349	50	40	CGGB	
O=C(N/N=C/c1cccs1)c1ccccc1-n1cccc1	1398788	NHCYTOCOOFBVJY-SFQUDFHCSA-N	295.367	3.303	50	40	CGGB	
COc1c(C(=O)Cl)cc(C(C)C)cc1[N+](=O)[O-]	57339148	IXIJJQBWCMYDKJ-UHFFFAOYSA-N	257.673	3.106	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@@]1(C)c1ccccc1)c1ccco1	13152511	VZYOBQFLSDJXHD-ZYFLZRNESA-N	282.343	3.098	50	40	CGGB	
COc1ccc(NC(=O)[C@H](Br)C(C)C)cc1	4031977	FHXCLDHAFSJZIZ-LLVKDONJSA-N	286.169	3.053	50	40	CGGB	
CC/C(C)=N/NC(=O)COc1ccc(Cl)cc1Cl	5257206	MTHASZXDDQMTER-OVCLIPMQSA-N	289.162	3.274	50	40	CGGB	
COc1ccc(C/C(C)=N/NC(=O)c2ccc(C)cc2)cc1	4694358	MPUFRIZBJAYJKM-XMHGGMMESA-N	296.370	3.352	50	40	CGGB	
ClCc1nc(Cl)cc(Cc2ccccc2)n1	72209936	DCRBTXGNPHCDFU-UHFFFAOYSA-N	253.132	3.460	50	40	CGGB	
CC(C)(C)c1ccc(C(=O)N/N=C/c2ccccc2O)cc1	43348	PBPGXPJZGFIONN-XDHOZWIPSA-N	296.370	3.454	50	40	CGGB	
COc1ccc(/C=C(\C#N)c2ccccc2C(=O)O)cc1	4137036	OGBLBSXPHSUBDW-JLHYYAGUSA-N	279.295	3.458	50	40	CGGB	
CCOc1ccc(C(=O)N/N=C(\C)c2ccc(C)o2)cc1	5475446	QPESDTHPJJXAJZ-SFQUDFHCSA-N	286.331	3.141	50	40	CGGB	
Cc1cc(C)nc(SSc2nc(C)cc(C)n2)n1	160492	LCTFBIYMAQKHDI-UHFFFAOYSA-N	278.406	3.300	50	40	CGGB	
CSc1ncc(C(=O)Cl)n1Cc1ccccc1	2541503	FJXMEQOUNUOBOB-UHFFFAOYSA-N	266.753	3.032	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2ccc(C)c(Cl)c2)o1	59151530	FLKMKTZTFBYDKP-LZYBPNLTSA-N	276.723	3.314	50	40	CGGB	
O=C(N/N=C\c1cccc(F)c1)c1cc2ccccc2o1	83316628	ROCCRXMNDMSIJU-ZDLGFXPLSA-N	282.274	3.336	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1cccc(C(=O)c2ccccc2)c1	96029382	ZDJSVFCCFNCSFK-NSHDSACASA-N	287.746	3.483	50	40	CGGB	
CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccccc2)cc1	240311	ZFOUTEAUTYKSCK-UHFFFAOYSA-N	296.370	3.059	50	40	CGGB	
CC1(C)CC(O)=C/C(=N\NC(=O)C2CCCCC2)C1	103760013	WXCWOZONQZOQJZ-FOWTUZBSSA-N	264.369	3.301	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/C1=CC[C@H]2C[C@@H]1C2(C)C	20929211	HVHLNAGGFVPXFB-STQKSKDHSA-N	264.369	3.489	50	40	CGGB	
FC(F)(F)C(F)(CCOCCCl)C(F)(F)F	1083807018	QMJMQCCPFWSPNC-UHFFFAOYSA-N	276.579	3.465	50	40	CGGB	
CC(C)=C1CC[C@H](C)C/C1=N\NC(=O)c1ccncc1	17315944	PILFNOXHJIGAJR-ZSPVLXODSA-N	271.364	3.324	50	40	CGGB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N/N=C\c1ccc(O)cc1)C2	100261301	PQZHJSXKEMUNIG-NRYNROEHSA-N	298.386	3.225	50	40	CGGB	
O=C(NNc1ccc2ccccc2c1)c1ccco1	62432	OCZHNJXTLRBGGA-UHFFFAOYSA-N	252.273	3.190	50	40	CGGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C\c2ccccc2)cc1	33290837	AIBTZXKBPAAMRL-WJDWOHSUSA-N	283.352	3.333	50	40	CGGB	
O=C(Cl)C[C@H](C(=O)Cl)c1ccc(Cl)cc1	100687955	JZAWJNRXRALPAC-QMMMGPOBSA-N	265.523	3.345	50	40	CGGB	
C=CCSC1=C(C#N)[C@H](c2ccccc2C)CC(=O)N1	9088972	PENALIYHZDHUQQ-ZDUSSCGKSA-N	284.384	3.253	50	40	CGGB	
N#C/C(=C/c1ccc(C#N)cc1)c1ccc2c(c1)OCO2	409360350	DWTPAKXZFRNIFC-CHHVJCJISA-N	274.279	3.351	50	40	CGGB	
O=[N+]([O-])c1c(Cl)cccc1CBr	39188729	AQAIAXUOYCTOOS-UHFFFAOYSA-N	250.479	3.143	50	40	CGGB	
Cc1ccc(CC(=O)N/N=C/c2ccccc2Cl)cc1	512116	HZFXKIRTXNBUPY-WOJGMQOQSA-N	286.762	3.341	50	40	CGGB	
CC/C(=N\NC(=O)CNc1ccccc1)c1ccccc1	5250059	QSCSBABXVXIXMR-KNTRCKAVSA-N	281.359	3.029	50	40	CGGB	
CCOC(=O)Nc1[nH]nc(-c2ccccc2)c1SC#N	5817611	UWTRADPNGBGFOZ-UHFFFAOYSA-N	288.332	3.218	50	40	CGGB	
CC(C)Oc1ccc(/C=N/NC(=O)c2ccccc2)cc1	61698	MCERRIDGYMOJAX-LDADJPATSA-N	282.343	3.238	50	40	CGGB	
CC1=C(C#N)[C@@H](c2cccnc2)C2=C(N1)c1ccccc1C2=O	23230455	LKYQPNGUQNJTFA-MRXNPFEDSA-N	299.333	3.174	50	40	CGGB	
CCc1cc(C(=O)N/N=C2\C[C@@H]3CC[C@@H]2C3)cs1	102327622	UPWMGETVMXCFRT-KVHIGESJSA-N	262.378	3.216	50	40	CGGB	
C=CCSC1=C(C#N)[C@H](c2ccc(C)cc2)CC(=O)N1	8972295	MYNGHHRUQQUTQY-ZDUSSCGKSA-N	284.384	3.253	50	40	CGGB	
C/C(=N/NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccccc1	4186774	JXUXFHOGOOEHQR-OUXIGPNZSA-N	278.355	3.331	50	40	CGGB	
O=C(OCCCl)c1ccc(Cl)c(Cl)c1	1600287	GCRQSPRKGSANBG-UHFFFAOYSA-N	253.512	3.389	50	40	CGGB	
N#CC1=C(N)OC2=C(CCCC2)[C@H]1c1cccc(F)c1	2360727	KAKDBVHYRLKMAU-OAHLLOKOSA-N	270.307	3.461	50	40	CGGB	
CCCCCCCCOc1ccc(C(=O)NN)cc1	100961308	QQWPLVSLXJSGMO-UHFFFAOYSA-N	264.369	3.029	50	40	CGGB	
O=c1[nH]c(CCCCl)nc2sc3c(c12)CCCC3	2117598	QRZDCXLKQSIHSX-UHFFFAOYSA-N	282.796	3.035	50	40	CGGB	
COC(=O)N/N=C/c1ccccc1OCc1ccccc1C	4525951	QZMPBNWYUNNTGI-WOJGMQOQSA-N	298.342	3.264	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)C(C)(C)C)c(OC)c1	4681949	YYDUOECQRVWVJI-XYOKQWHBSA-N	273.332	3.226	50	40	CGGB	
CCCNC(=O)/C(C#N)=C/c1ccc(OC)c2ccccc12	38536799	RLLMXXYSLDISBG-SDNWHVSQSA-N	294.354	3.282	50	40	CGGB	
CCCCC(=O)N/N=C\c1cccc2ccccc12	5004156	LUDRLTDUBJLMFY-ATVHPVEESA-N	254.333	3.480	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1[C@@H]2CCCC[C@@]21C)c1ccccc1	4526132	DKRWRDYTHLLZCM-CBPATZNMSA-N	270.376	3.353	50	40	CGGB	
CC(=O)N/N=C/c1cc2c(cc1C)N(C)C(C)(C)C[C@@H]2C	208217016	XGWSGUUSSABSTF-NNLQFVHNSA-N	287.407	3.187	50	40	CGGB	
Fc1ccc(CCN(CCCl)CCCl)cc1	1698503	NXSBMMPKMZOWDP-UHFFFAOYSA-N	264.171	3.148	50	40	CGGB	
O=P(c1ccccc1)(c1ccccc1)N1CCCCC1	1737423	PWNAGIFMKJXBJT-UHFFFAOYSA-N	285.327	3.401	50	40	CGGB	
CC(C)Cc1ccc([C@@H](C)NC(=O)CCl)cc1	3394106	ZKJYXNBRCJSCAB-LLVKDONJSA-N	253.773	3.301	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C\c1ccc2c(c1)CCC2	31719657	URNFNRBZQMTDNW-YBEGLDIGSA-N	260.337	3.034	50	40	CGGB	
CSC(=C(C#N)C#N)c1nc2ccccc2nc1C	16265086	RBLPDQHCBOWCJW-UHFFFAOYSA-N	266.329	3.059	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)C(C)(C)C)cc1OC	2561559	FBUYDFBRLHOURP-XYOKQWHBSA-N	273.332	3.226	50	40	CGGB	
O=C(CCl)N1CC=C(c2c[nH]c3ccccc23)CC1	32626901	POXVSAPYKCBJHI-UHFFFAOYSA-N	274.751	3.022	50	40	CGGB	in-vitro
O=C(N/N=C/c1ccsc1)c1ccccc1-n1cccc1	3524913	ADLMCORHENLHHS-GZTJUZNOSA-N	295.367	3.303	50	40	CGGB	
CC(/C=C/c1ccco1)=N/NC(=O)c1ccc(F)cc1	4702485	CBXJQAMPOCIABW-TZGYRSQPSA-N	272.279	3.238	50	40	CGGB	
Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccc(F)c1	344983	QYGJLNZMIBNMLU-VXLYETTFSA-N	295.317	3.379	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C/c1cccc(Cl)c1Cl	3616611	NXVPWAFKHZLAQG-UXBLZVDNSA-N	283.158	3.425	50	40	CGGB	
Oc1c(CN(CCCl)CCCl)ccc2cccnc12	1598269	MTRNHGGRGLCMFJ-UHFFFAOYSA-N	299.201	3.220	50	40	CGGB	
O=C(CCl)N[C@@H](c1ccc(F)cc1)c1cccs1	7779446	ZYBZBHUOMMPHAB-ZDUSSCGKSA-N	283.755	3.332	50	40	CGGB	
O=C(N/N=C1/C[C@H]2C=CC[C@H]12)c1ccc(Cl)cc1	6332106	RWSGAHNTQKGQJM-FZCVSMTESA-N	260.724	3.022	50	40	CGGB	
COc1ccc(Cl)cc1C(=O)N/N=C1/C[C@@H]2C=CC[C@@H]12	5918014	AJTLTNMJTDGQJG-PZXCTDLPSA-N	290.750	3.030	50	40	CGGB	
CC[C@@H](Br)C(=O)N1CCCc2ccccc21	61487384	UCTORAVINMIZJD-LLVKDONJSA-N	282.181	3.139	50	40	CGGB	in-vitro
Oc1cc(OC(F)(F)F)ccc1CBr	238707613	AYOKCXJHQICKOA-UHFFFAOYSA-N	271.032	3.186	50	40	CGGB	
CCc1ccc(/C=N/NC(=O)c2ccc(OC)cc2)cc1	5470829	WUOZVQVURGBOJI-LDADJPATSA-N	282.343	3.022	50	40	CGGB	
COc1cccc2sc(NNC(=O)c3ccccc3)nc12	429758	UEPACIPBTCGAQZ-UHFFFAOYSA-N	299.355	3.062	50	40	CGGB	
Cc1ccc(NC2=NC[C@H](CBr)S2)cc1	374452	YIRFOYWAZGXULX-JTQLQIEISA-N	285.210	3.273	50	40	CGGB	
O=C(NN=C1CCCC1)C12CC3CC(CC(C3)C1)C2	58660094	NSGFADGGMDWJSO-UHFFFAOYSA-N	260.381	3.249	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)cc1Cl)c1ccco1	13842646	JAWKYCDIARIBOR-MHWRWJLKSA-N	276.723	3.395	50	40	CGGB	
C[C@@H]1[C@@H](C)[C@@](OC(=O)CCl)(c2ccccc2)CCN1C	5747890	DQXDAFWSTAKYBS-XJKCOSOUSA-N	295.810	3.024	50	40	CGGB	
COc1cc(C)ccc1C(=O)N/N=C/c1cccc(C)c1	408766030	YTBKLEZRIJRCFQ-WOJGMQOQSA-N	282.343	3.076	50	40	CGGB	
CCOc1ccc(CC(=O)N/N=C\c2ccc(C)cc2)cc1	408711824	MKTMBZSGMIVGEE-UYRXBGFRSA-N	296.370	3.087	50	40	CGGB	
COc1cc(OCC(F)F)ccc1CBr	1776010752	WMCNIRSOKPOTOO-UHFFFAOYSA-N	281.096	3.234	50	40	CGGB	
CC(=O)Oc1ccc(C(=O)C(C)(C)CCl)cc1	575362098	BKEAMJSCSOGSDY-UHFFFAOYSA-N	254.713	3.060	50	40	CGGB	
CCOC(=O)C[C@@H](Br)c1ccccc1	2043999	UJSACSSBHKEXIH-SNVBAGLBSA-N	257.127	3.076	50	40	CGGB	
FC(F)(F)c1cc(Cl)ccc1-n1nnnc1CCl	36379840	CIAVLKCUJUVZTR-UHFFFAOYSA-N	297.067	3.073	50	40	CGGB	in-vitro
CCCC(CCC)=NNC(=O)CNc1ccccc1	6317939	MJKKSDGNWQTJNA-UHFFFAOYSA-N	261.369	3.171	50	40	CGGB	
CCNC(=O)/C(C#N)=C\c1ccc(Cl)cc1Cl	6480533	OXDBVCSJHCPBJM-UITAMQMPSA-N	269.131	3.036	50	40	CGGB	
C/C(CC(C)C)=N/NC(=O)c1cccc2cc[nH]c12	4866890	UAWFWALDWLSBIO-BOPFTXTBSA-N	257.337	3.320	50	40	CGGB	
O=C(N/N=C\c1ccc(F)cc1)c1ccc(Cl)cc1	30822087	JPNRFKXAWBNAIU-MFOYZWKCSA-N	276.698	3.243	50	40	CGGB	
Clc1ccccc1CI	84844804	KPCFYZMYRPRRND-UHFFFAOYSA-N	252.482	3.275	50	40	CGGB	
C/C(=N/NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1	12403685	HFMLIFILTZBGNA-ATVHPVEESA-N	297.314	3.057	50	40	CGGB	
CCOc1ccc(Br)c(CBr)n1	51951706	GIURPOOCFDENHD-UHFFFAOYSA-N	294.974	3.138	50	40	CGGB	
CCc1cc2c(=O)[nH]c(C(Cl)Cl)nc2s1	387974	ZRZKUFJNQPXOOT-UHFFFAOYSA-N	263.149	3.023	50	40	CGGB	
CC(=O)c1cnc(-c2ccccc2)nc1CBr	1677604	UKYOZYSCUQPQFW-UHFFFAOYSA-N	291.148	3.241	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1cc(Cl)ccc1OCC	408815925	VZZDJFDQWURKGG-YRNVUSSQSA-N	279.723	3.209	50	40	CGGB	
O=C(N[C@@H]1CCCC[C@@H]1Cl)Oc1ccccc1	5604032	ZTJJMZFIOXVRQD-NWDGAFQWSA-N	253.729	3.325	50	40	CGGB	
N#C/C(=C\c1ccccc1Cl)C(=O)NCc1ccco1	289230	MFODYCSOHBCZLS-XYOKQWHBSA-N	286.718	3.156	50	40	CGGB	
O=C(CCl)Nc1ncc(Cc2ccc(F)cc2)s1	2597270	DQSXBGDQZPPDSC-UHFFFAOYSA-N	284.743	3.050	50	40	CGGB	
O=C(NN=C1CCCCC1)[C@@H]1C[C@@H]1c1ccccc1	325115	LJLIJVFJIWSMTI-HUUCEWRRSA-N	256.349	3.226	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/C1=CC[C@@H]2C[C@@H]1C2(C)C	102400842	HVHLNAGGFVPXFB-QPBATNEMSA-N	264.369	3.489	50	40	CGGB	
O=C(CCl)N1CCC(c2nc3ccccc3s2)CC1	4219105	LVZAGDYURHUAQT-UHFFFAOYSA-N	294.807	3.241	50	40	CGGB	
COc1ccc([C@H]2CCCCCN2C(=O)CCl)cc1	68583523	VNVKUURVYHIZFX-CQSZACIVSA-N	281.783	3.378	50	40	CGGB	in-vitro
COC(=O)N/N=C1/C[C@H](c2ccccc2)Oc2ccccc21	83891329	YEZCWJIBPWODHU-VVZNPABPSA-N	296.326	3.271	50	40	CGGB	
C/C(=N/NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccccc1	4186776	JXUXFHOGOOEHQR-WCAHNUQUSA-N	278.355	3.331	50	40	CGGB	
CCOC(=O)c1ccccc1C(=O)CCCCl	575361666	CZNPKOBHKVFSTI-UHFFFAOYSA-N	254.713	3.065	50	40	CGGB	
O=C(N/N=C1/C[C@H]2CC[C@H]1C2)c1c[nH]c2ccccc12	104073243	ZMAOCMUFHLKPEH-DTGMCDEASA-N	267.332	3.074	50	40	CGGB	
Cc1ccc(OC(F)F)c(C(=O)CBr)c1	3330566	WQVJYMNHZDVRFV-UHFFFAOYSA-N	279.080	3.174	50	40	CGGB	
CC1=C/C(=N\NC(=O)c2cccc3cccnc23)CC1	64366988	CPJZUCHXDXOKIU-AQTBWJFISA-N	265.316	3.061	50	40	CGGB	
C=CCOc1ccc(/C=N\NC(=O)c2ccccc2)cc1	408760718	NDXMAMVOXRGCDI-AQTBWJFISA-N	280.327	3.015	50	40	CGGB	
COc1ccc(OC)c(NC(=O)C(C#N)=C2CCCC2)c1	6642013	UZBHYDPYAXMLGQ-UHFFFAOYSA-N	286.331	3.036	50	40	CGGB	
C/C(=N\NC(N)=O)c1ccc(C2CCCCC2)cc1	16137011	YLIWBCSVTJTFBY-GZTJUZNOSA-N	259.353	3.127	50	40	CGGB	
Br[C@H]1CCCCC[C@H]1[n+]1ccccc1	5583144	ZMMOBPGEISQGTB-NWDGAFQWSA-N	255.179	3.243	50	40	CGGB	
C[C@@H]1CCc2sc(C(=O)N/N=C/c3ccco3)cc2C1	7982988	ACLSAKJLISVZSW-VCBXAZPMSA-N	288.372	3.230	50	40	CGGB	
Cc1cc(C)cc(OCc2nnc(CCl)o2)c1	20135839	KRGGPIYQTMEZRD-UHFFFAOYSA-N	252.701	3.004	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)o1)c1cc(C)ccc1C	408591966	WTSPIUIUBPAZCV-GHRIWEEISA-N	270.332	3.359	50	40	CGGB	
N#CC(NC(=O)c1ccc(Cl)cc1)=C(Cl)Cl	381249	MHAXBZBBMXYYBU-UHFFFAOYSA-N	275.522	3.240	50	40	CGGB	
CC(=O)Nc1ccc(SC#N)c2c(NC(C)=O)cccc12	1618090	UUCQONZKEPLUFP-UHFFFAOYSA-N	299.355	3.330	50	40	CGGB	
CCCCCCCC(=O)OC(=O)c1ccccc1O	116062216	KONVNJDNYREFLP-UHFFFAOYSA-N	264.321	3.436	50	40	CGGB	
COC(=O)c1cc(/C=C(\C#N)c2nc(C)cs2)oc1C	10277382	DASADYKKDZFHOS-ONNFQVAWSA-N	288.328	3.204	50	40	CGGB	
COC(=O)[C@@H](Cl)c1ccc(Cl)c(Cl)c1	50977850	DAAJZIHFRZPQLE-QMMMGPOBSA-N	253.512	3.446	50	40	CGGB	in-vitro
C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccc(C)o1	5785064	RLZQVPOWUSDEMQ-WOJGMQOQSA-N	281.315	3.223	50	40	CGGB	
C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccccc1	5130737	NMGGJUZRPGJWDL-UDYJGSTKSA-N	268.360	3.288	50	40	CGGB	
COc1cc(C(=O)[C@H](C)Cl)ccc1Br	238333154	LTOLHALHZOVNLU-LURJTMIESA-N	277.545	3.268	50	40	CGGB	
Cl[C@@H]1CCCC[C@@H]1SCCCC1OCCO1	1615957	BBGJAYJHCROJHF-MNOVXSKESA-N	264.818	3.423	50	40	CGGB	
C[C@H]1CCCN(c2ccc(NC(=O)CCl)cc2)C1	819582	XLYILAICUBXNDB-NSHDSACASA-N	266.772	3.100	50	40	CGGB	
Cc1ccc(-n2nc(C)c(NC(=O)CCl)c2C)cc1C	856769	YPCVIYNVTHOFDS-UHFFFAOYSA-N	291.782	3.283	50	40	CGGB	
O=C(CCl)N[C@H](c1ccc(F)cc1)C1CCCC1	62146636	BROLIEPIVUUNFQ-AWEZNQCLSA-N	269.747	3.412	50	40	CGGB	in-vitro
C[C@H](Cl)c1nc2sc3c(c2c(=O)[nH]1)CC[C@@H](C)C3	3335931	GUTITAIFXWJJGE-RQJHMYQMSA-N	282.796	3.409	50	40	CGGB	
CC(C)(C)C(=O)Nc1ccc(C(=O)CCl)cc1	3330537	JPRPQXWYQYKBOO-UHFFFAOYSA-N	253.729	3.093	50	40	CGGB	
Cc1cc(C)c2nc(NC(=O)[C@H](C)Cl)sc2c1	20131888	TWISQIRXHOXYLJ-QMMMGPOBSA-N	268.769	3.479	50	40	CGGB	
Cc1ccc(C)n1NC(=O)/C(C#N)=C\c1ccc(Cl)cc1	409376827	BNFQSVSQKZFPHM-ZROIWOOFSA-N	299.761	3.436	50	40	CGGB	
CCc1ccc(C2=NO[C@H](CBr)C2)cc1	217842080	JDDVCUCIAPEUGX-NSHDSACASA-N	268.154	3.137	50	40	CGGB	
COc1cc(F)c(F)cc1C(=O)C(C)(C)CCl	575358046	FXTRESCQPYGHEK-UHFFFAOYSA-N	262.683	3.421	50	40	CGGB	
C[Si](C)(C)CCOCn1nccc1CBr	952958984	ZRXSKHLKXKNGKH-UHFFFAOYSA-N	291.265	3.090	50	40	CGGB	
O=C(Cl)/C=C/c1ccc(Br)cc1F	2574176	ONNSHVOIAONFKC-DUXPYHPUSA-N	263.493	3.367	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc(F)cc1	5494622	DFDBIXCFGJMKRG-YFGIWCPESA-N	296.345	3.470	50	40	CGGB	
N#C/C(=C\C=C\c1ccco1)C(=O)NC1CCCCC1	2768319	AQNNSEJMQVIRQR-NUTCGYRKSA-N	270.332	3.192	50	40	CGGB	
C[C@H](NC(=O)/C(C#N)=C/c1ccc(O)cc1)c1ccccc1	1450854	WLQHNXJUMARPTH-XDUBLRSXSA-N	292.338	3.177	50	40	CGGB	
CCn1cccc1/C=C(/C#N)c1nc2ccccc2[nH]1	408932246	VCZAXUGCUAZWMX-BENRWUELSA-N	262.316	3.448	50	40	CGGB	
Cc1c(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc(C#N)n1C	9364051	RSLHNEXJYUULRG-VGOFMYFVSA-N	292.298	3.178	50	40	CGGB	
O=C(O)C12CCCC(CBr)(CCC1)C2	158335	NJMBPUJWFHQGRF-UHFFFAOYSA-N	261.159	3.197	50	40	CGGB	
C/C(=N\NC(=O)c1cc(C)cc(C)c1)c1ccccc1O	5361795	LTIFNGSPPLFBAB-QGOAFFKASA-N	282.343	3.163	50	40	CGGB	
CCN(CC)c1ccc(C(=O)N/N=C2/C[C@H]3CC=C[C@H]23)cc1	34771116	KQMLXEMDRGZESZ-YESIBHTGSA-N	297.402	3.215	50	40	CGGB	
C/C=C1\CN2CC[C@]34C(=C(C#N)[C@H]1C[C@@H]23)Nc1ccccc14	101162244	GTNLDXLCDFAWKQ-IZTNDWTESA-N	289.382	3.182	50	40	CGGB	biogenic
CCOC(=O)c1[nH]c2c(c1C)C(Cl)=C(C=O)C(C)(C)C2	272988	BKWXQGFYAOETKH-UHFFFAOYSA-N	295.766	3.231	50	40	CGGB	
C=C(Cl)CN(CC(=C)Cl)NC(=O)c1ccccc1	1592361	ISMSORBXYWFXOG-UHFFFAOYSA-N	285.174	3.138	50	40	CGGB	
O=C(Cc1nc(CCl)cs1)Nc1ccccc1	21949889	OZIUNLWKQCJUAS-UHFFFAOYSA-N	266.753	3.063	50	40	CGGB	
O=C(NN(c1ccccc1)c1ccccc1)c1ccc[nH]1	58433389	CEWWRBJGZUUDAE-UHFFFAOYSA-N	277.327	3.498	50	40	CGGB	
C[C@H]1CCC/C(=N/NC(=O)c2ccc(Cl)cc2O)C1	17008447	AAEHRGXYRMAMRF-WNTQAOTGSA-N	280.755	3.342	50	40	CGGB	
CN(C)c1ccc(/C=C(\C#N)c2nc3ccccc3n2C)o1	4032213	HHJXUXRRTNUHFX-ZRDIBKRKSA-N	292.342	3.296	50	40	CGGB	
Cc1ccsc1/C=C(/C#N)C(=O)NC1CCCC1	20426787	WZEDIQASZJCHCI-FLIBITNWSA-N	260.362	3.022	50	40	CGGB	
CC(=O)N/N=C\c1cccc(OC/C=C/c2ccccc2)c1	32578315	ABWQSUMBSFDROA-YECQTARSSA-N	294.354	3.249	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)n2nc(C)cc2C)cc1	408981111	ZIZXNNLZQWNMJF-OQLLNIDSSA-N	265.316	3.056	50	40	CGGB	
O=C/C=C\c1cc(Br)cc(Cl)c1O	45022524	QALVDNCRCIJSAV-UPHRSURJSA-N	261.502	3.020	50	40	CGGB	
C[C@H]1CCC=C2C(=O)C[C@H]3OOC(C)(C)[C@@H]3[C@@]21C	85666242	KXGHHSIMRWPVQM-XRFFLINXSA-N	250.338	3.047	50	40	CGGB	
COc1ccc(C(=O)N/N=C(\C)c2ccc(C)cc2C)cc1	8228637	QUMFHYCOBYJUFP-XMHGGMMESA-N	296.370	3.466	50	40	CGGB	
C[Si](C)(C)CCOCn1ccc(CBr)n1	952958970	FRRZRYVGDSKBCK-UHFFFAOYSA-N	291.265	3.090	50	40	CGGB	
N#CC(C#N)=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21	59865	BUGVFAHWCZRECA-UHFFFAOYSA-N	273.251	3.424	50	40	CGGB	
O=C(OCCCCCCl)c1cccc([N+](=O)[O-])c1	1676681	GVEBIFYZBMGLAP-UHFFFAOYSA-N	271.700	3.161	50	40	CGGB	
Cc1ccc(C(=O)N/N=C\c2ccccc2Cl)o1	108797050	ISDLCSDGCYBMRX-NVNXTCNLSA-N	262.696	3.005	50	40	CGGB	
Cc1cccc(N/C=C(\C#N)C(=O)Nc2ccccc2)c1	57413860	KUTOFDFGUACUFV-WYMLVPIESA-N	277.327	3.453	50	40	CGGB	
Cc1ccccc1CSCC(=O)NN=C1CCCC1	408769360	RYQYIWQQFFBQGT-UHFFFAOYSA-N	276.405	3.274	50	40	CGGB	
Cc1ccc(C)n1NC(=O)/C(C#N)=C\c1ccccc1Cl	409372398	YYUGCCDYTZVMTK-ZROIWOOFSA-N	299.761	3.436	50	40	CGGB	
CC[C@@H](C)Oc1ccc(NC(=O)CBr)cc1	35605181	POGYKZAKUITASB-SECBINFHSA-N	286.169	3.197	50	40	CGGB	
O=C(N/N=C\c1ccccc1F)c1ccccc1Cl	33296519	HWHNBIJNIITDGV-MFOYZWKCSA-N	276.698	3.243	50	40	CGGB	
COc1ccccc1C(=O)N/N=C(\C)c1ccc(C)cc1	5362879	BPEBUTHLPWVOGR-QGOAFFKASA-N	282.343	3.158	50	40	CGGB	
O=C(NNc1ccccc1)c1nc2ccccc2s1	120476345	CJDZOHDIDKEZFH-UHFFFAOYSA-N	269.329	3.053	50	40	CGGB	
C/C(=N/NC(=O)c1ccccc1Cl)c1ccco1	33306287	SOLHBSHAJNHACG-DHDCSXOGSA-N	262.696	3.087	50	40	CGGB	
CCOC1=CO[C@](OCC)([C@H](C#N)O[Si](C)(C)C)CC1	195817106	ONHMWKNHCDQZDL-KBPBESRZSA-N	299.443	3.151	50	40	CGGB	
COc1ccc(NC(=O)C(C#N)=C2CCCC2)cc1	127272	WOTQVINQWUACHL-UHFFFAOYSA-N	256.305	3.028	50	40	CGGB	
N#C/C(=C/c1ccccc1F)C(=O)Nc1ccc(O)cc1	6884308	PEXGPVYDJBKEEO-XFXZXTDPSA-N	282.274	3.077	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/c1ccccc1Cl	3574658	PEZSNHQMMDULID-RIYZIHGNSA-N	254.717	3.199	50	40	CGGB	
COc1ccc2[nH]cc(C(=O)[C@@H](C)CBr)c2c1	34925371	RNDXJRYGQHCXPQ-QMMMGPOBSA-N	296.164	3.390	50	40	CGGB	
CCOc1cccc2cc(C(=O)CBr)oc12	83185399	JMOOUBFNEFPQAN-UHFFFAOYSA-N	283.121	3.409	50	40	CGGB	
CO[C@@H](C(=O)N/N=C(\C)c1ccc(C)cc1)c1ccccc1	4117898	ZJZAIRNMLJYIPQ-GMYFBSLISA-N	296.370	3.223	50	40	CGGB	
Cc1cc(C)cc(OCC(=O)N/N=C/c2ccccc2C)c1	3038604	FJPJLHOSXRMIEQ-YBFXNURJSA-N	296.370	3.141	50	40	CGGB	
Fc1cccc(CN2CCC[C@@H](CBr)C2)c1	79439667	ZQPGMOIKRVNIBA-LBPRGKRZSA-N	286.188	3.433	50	40	CGGB	
CO[Si](C)(C[C@H](CCl)c1ccccc1)OC	198718924	KKTASVMIFHTYQX-LBPRGKRZSA-N	258.821	3.374	50	40	CGGB	
Cc1cc2sc(NC(=O)CCl)nc2cc1Cl	13609043	UUUBSVXZLGDZKW-UHFFFAOYSA-N	275.160	3.435	50	40	CGGB	
NC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1	6220130	GLNXFQACYRLHBV-OMCISZLKSA-N	298.129	3.256	50	40	CGGB	
CCCN(CCC)NC(=O)c1ccc(/N=N\N(C)C)cc1	104185792	AOBQLVDSXHMHDM-VLGSPTGOSA-N	291.399	3.014	50	40	CGGB	
CC(=O)N/N=C\c1ccc(Sc2ccc(C)cc2)o1	9323415	CKRRKMZEQGTJKB-DHDCSXOGSA-N	274.345	3.209	50	40	CGGB	
CCc1ccc(CC(=O)N/N=C\c2ccc(C)cc2)cc1	409366231	YZVYXRIHFSGMOK-UYRXBGFRSA-N	280.371	3.250	50	40	CGGB	
CC(=O)N/N=C/c1cc(C)n(-c2c(C)cc(C)cc2C)c1C	409019889	KSSQPOOKEYRQSM-VXLYETTFSA-N	297.402	3.489	50	40	CGGB	
CC1=CC[C@@]23CCCC[C@]2(C1)[C@H](Cl)S(=O)(=O)C3	45070713	UQGLEFDMYZPYIK-UPJWGTAASA-N	274.813	3.267	50	40	CGGB	
Cc1[nH]c2ccccc2c1C(=O)CI	85397295	NCUGIFXLUCHYOR-UHFFFAOYSA-N	299.111	3.094	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C\c1cccc(C(F)(F)F)c1	97990613	TUSHOTKAPAKKPA-WDZFZDKYSA-N	282.265	3.137	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)[C@@H]2[C@@H]3CCCC[C@@]32C)cc1	5698457	MZHFINMCAOYROK-LZSZOYNGSA-N	270.376	3.271	50	40	CGGB	
CCN(CC)C(=O)SSC(=O)N(CC)CC	5845808	RBAXVJRSGWIFEH-UHFFFAOYSA-N	264.416	3.291	50	40	CGGB	
CCCN(CCC)NC(=O)c1ccc(/N=N/N(C)C)cc1	17058328	AOBQLVDSXHMHDM-FBMGVBCBSA-N	291.399	3.014	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)o1	173291	SKKQBWCNKGSDFY-YRNVUSSQSA-N	297.270	3.042	50	40	CGGB	
CCN1C=CC=C/C1=C(/C#N)c1nc2ccccc2[nH]1	101225435	HELHBGDJAKTLLG-NTCAYCPXSA-N	262.316	3.203	50	40	CGGB	
CCCCCCCC(=O)N/N=C/c1ccccc1[N+](=O)[O-]	2676379	XXRBCBPLORQZMM-FOWTUZBSSA-N	291.351	3.405	50	40	CGGB	
COC(=O)/C(C#N)=C/c1cccc(OCc2ccccc2)c1	482867	DIQFRPZVDLHWBK-MHWRWJLKSA-N	293.322	3.346	50	40	CGGB	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2ccc(O)cc2)C1	12403864	VPPQKVUYJXAKHG-DCOQFNDQSA-N	284.359	3.410	50	40	CGGB	
C[C@@H](Cl)C(=O)N(C)Cc1c(F)cccc1Cl	35186641	SWAFHAYXYJNDSQ-SSDOTTSWSA-N	264.127	3.065	50	40	CGGB	in-vitro
CC(/C=C/C=C/c1ccccc1)=N\NC(=O)c1ccncc1	13306574	UMKJJSZVUXJBRX-UQBBGYFKSA-N	291.354	3.457	50	40	CGGB	
C=CCSC1=C(C#N)[C@H](c2cccs2)CC(=O)N1	409128050	HJFHPOLZTFBRMR-SECBINFHSA-N	276.386	3.006	50	40	CGGB	
CC(C)=NNC(=O)CSCc1cc(C)cc(C)c1	408768650	ZNBITEDDGYHWOH-UHFFFAOYSA-N	264.394	3.049	50	40	CGGB	
CCOC(=O)/C(C#N)=C(\Cl)c1ccc(Cl)cc1	94986175	DZHAMVZGSSKADZ-KHPPLWFESA-N	270.115	3.377	50	40	CGGB	
N#C/C(=C/c1ccccc1)C(=O)NCCCc1ccccc1	193377887	HBFMCKJTSFAITA-JXAWBTAJSA-N	290.366	3.343	50	40	CGGB	
CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	169747832	QJIWETYVJNMVMP-UHFFFAOYSA-N	270.448	3.193	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)c2ccccc2)cc1	5477241	YYETUZFFUSOZGW-QGOAFFKASA-N	266.344	3.403	50	40	CGGB	
C[C@H](NC(=O)/C(C#N)=C\c1ccoc1)c1ccccc1	409228841	FXFCMUZMJXDEDC-ZENNRRHLSA-N	266.300	3.064	50	40	CGGB	
COc1cc(C)ccc1OCCCBr	34959616	INOFDPPZTVUVMK-UHFFFAOYSA-N	259.143	3.167	50	40	CGGB	
CCn1c(C)cc(/C=C(/C#N)C(=O)NC2CCCCC2)c1C	77358240	KMZGUDOBGIVSKR-WJDWOHSUSA-N	299.418	3.481	50	40	CGGB	
N#CC(C#N)=Cc1ccc(OC(=O)c2ccccc2F)cc1	40969865	RBGAWVSJWYRAMW-UHFFFAOYSA-N	292.269	3.475	50	40	CGGB	
O=C(N/N=C\c1cccc(Cl)c1)C1[C@H]2CCCC[C@@H]12	32121706	OFBYMBUHMQNIGO-LPPJMWACSA-N	276.767	3.226	50	40	CGGB	
O=C(Cc1ccccc1)SCCSCCCl	1668702	FHUDJQHLWFHMMM-UHFFFAOYSA-N	274.838	3.461	50	40	CGGB	
CC(C)OC(=O)NNc1cc(Cl)ccc1Cl	1688141	OFEYEBCWSYDTJV-UHFFFAOYSA-N	263.124	3.455	50	40	CGGB	
CCOC(=O)N/N=C/c1cccc(Cl)c1Cl	3231785	SSOJSNKOHMEVCZ-AWNIVKPZSA-N	261.108	3.073	50	40	CGGB	
Cc1ccccc1C(=O)OC(=O)c1ccccc1C	103253748	YLBSXJWDERHYFY-UHFFFAOYSA-N	254.285	3.301	50	40	CGGB	
COc1ccc(/C=C(\C#N)c2ccccn2)c(OC)c1OC	5560525	IOAIRMGSBNATKU-JLHYYAGUSA-N	296.326	3.172	50	40	CGGB	
O=C(N/N=C\c1ccccc1C(F)(F)F)c1ccco1	33247779	TXOUBQBMMWBAIJ-IUXPMGMMSA-N	282.221	3.062	50	40	CGGB	
Nc1ccc(Cl)c(OC(F)(F)[C@@H](F)Cl)c1	16158611	IXTNEHWHRYQXRC-SSDOTTSWSA-N	260.042	3.428	50	40	CGGB	
Cc1ccc(NC(=O)CCCCCl)c([N+](=O)[O-])c1	37007165	LBCHQXOACMTGIL-UHFFFAOYSA-N	270.716	3.251	50	40	CGGB	
COc1cc(-c2nnc(CCl)o2)ccc1OC(C)C	20284804	BBBJCZARSNGBOM-UHFFFAOYSA-N	282.727	3.271	50	40	CGGB	
O=C(N/N=C1/C[C@@H]2CC[C@H]1C2)c1ccc(OC(F)F)cc1	6829000	LWMYVTQPLFUGFR-JBIUFTNLSA-N	294.301	3.194	50	40	CGGB	
C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]1Br	73654828	VTOXJZQSOWEJSQ-IUCAKERBSA-N	278.190	3.027	50	40	CGGB	
N#C/C(=C\c1cccc(C(F)(F)F)c1)C(=O)N1CCCC1	16437900	HAPHXJGZDFJJFW-XYOKQWHBSA-N	294.276	3.235	50	40	CGGB	
N#C/C(=C\c1ccco1)C(=O)NC1CCCCCC1	370120	ZWMWLELXHIHUFG-ZRDIBKRKSA-N	258.321	3.026	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1	96029380	NCOHMLZWYQHBTM-NSHDSACASA-N	287.746	3.483	50	40	CGGB	
O=C(N/N=C/c1cccs1)c1ccc(Cl)cc1	260375	CDPIHLDAYBLAOJ-RIYZIHGNSA-N	264.737	3.165	50	40	CGGB	
Cc1ccc(C)c(C(=O)N(CCCl)CCCl)c1	1695080	FZQDSZXVXBUZRI-UHFFFAOYSA-N	274.191	3.223	50	40	CGGB	
CNc1ccccc1[C@@H]1CC[C@@H](Cl)C[C@@H]1C=O	71603248	UPGQKPRQSWVTIL-IJLUTSLNSA-N	251.757	3.418	50	40	CGGB	
C[N+](CCCl)(CCCl)Cc1ccccc1[N+](=O)[O-]	1632642	OGMPJNQPHMGQEU-UHFFFAOYSA-N	292.186	3.019	50	40	CGGB	
C/C(=N\NC(N)=O)c1ccc2c(c1)Nc1ccccc1S2	6312283	DSNXICHCKUEVBY-GIJQJNRQSA-N	298.371	3.287	50	40	CGGB	
Cc1c(/C=C(\C#N)C(=O)N2CCCC2)c2ccccc2n1C	409368964	UZMJJCZRIOLLIU-SDNWHVSQSA-N	293.370	3.016	50	40	CGGB	
COc1cccc(C=O)c1OCCCCBr	43465061	WUHSRODHNBVQIT-UHFFFAOYSA-N	287.153	3.062	50	40	CGGB	
O=[N+]([O-])c1ccc(/C=C\C=C/C2(CCl)OCCO2)cc1	17375627	GGHSZBCEDMGJEK-UNBVUJNKSA-N	295.722	3.146	50	40	CGGB	
CCCCC(=O)N/N=C/c1ccc(OCC)c(OCC)c1	1702893	XLLTZDSKTQHPPR-SFQUDFHCSA-N	292.379	3.124	50	40	CGGB	
O[C@H](CBr)c1ccc(C(F)(F)F)cc1	22016944	LSGUJSAWIOISJK-MRVPVSSYSA-N	269.060	3.134	50	40	CGGB	
N#CC(C#N)=C1C=C2C=C(N3CCCC3)CC[C@@H]2CC1	58158333	REIYGMPWYGUMMS-ZDUSSCGKSA-N	265.360	3.440	50	40	CGGB	
CC(C)[C@H](Br)C(=O)N1c2ccccc2C[C@H]1C	19482156	LINUSAIVNURIDZ-MFKMUULPSA-N	296.208	3.384	50	40	CGGB	in-vitro
O=C(N/N=C/C=C/c1ccco1)c1ccccc1Cl	3044783	RZZLYAXKMSQWOX-KLKIZMIFSA-N	274.707	3.362	50	40	CGGB	
Cn1cccc1/C=C(\C#N)C(=O)Nc1ccc(Cl)cc1	2738149	VBGWZONINFHTNC-PKNBQFBNSA-N	285.734	3.224	50	40	CGGB	
O=[S@@](c1ccccc1)[C@H](Cl)C1(O)CCCCC1	1692608	NZYSTWDIHAWZTR-YVEFUNNKSA-N	272.797	3.054	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/C=C/c2ccco2)cc1C	2754798	YTGQNOYGJWOAPW-AHEHSYJASA-N	268.316	3.325	50	40	CGGB	
CC(C)(C)c1ccc(C(=O)N/N=C/c2ccco2)cc1	482733	SEWCDLIOXRHMQI-GZTJUZNOSA-N	270.332	3.341	50	40	CGGB	
Cc1ccccc1OCC(=O)NN=C1CCCCCC1	59957773	KFDHLLDXQGBGSU-UHFFFAOYSA-N	274.364	3.200	50	40	CGGB	
[C-]#[N+][C@H](CC(C)C)S(=O)(=O)c1ccc(C)cc1	100167438	PBHXXSCYEKZITL-ZDUSSCGKSA-N	251.351	3.060	50	40	CGGB	
O=C(N/N=C1\C[C@@H]2CC[C@@H]1C2)c1cccc(Cl)c1	102231801	OJENRIOVNQIVOW-UJGKCGOISA-N	262.740	3.246	50	40	CGGB	
Cc1cccc(N[C@@H](C)C(=O)NN=C2CCCC[C@H]2C)c1	5798979	UCOAVJFIZHWFLQ-KGLIPLIRSA-N	287.407	3.478	50	40	CGGB	
Cc1ccc2nc(C)c(C(=O)NN=C3CCCCCC3)n2c1	243383	SSMSFHNICODTND-UHFFFAOYSA-N	298.390	3.391	50	40	CGGB	
N#CS[C@@H]1C(=O)Nc2ccccc2N=C1c1ccccc1	358144	TZKRAVJSKONQDG-HNNXBMFYSA-N	293.351	3.342	50	40	CGGB	
O=C=Nc1ccc(Br)cc1Br	2384707	CGEZHWIPFKRZBF-UHFFFAOYSA-N	276.915	3.179	50	40	CGGB	
CN1C2=C(C#N)C(=O)[C@@H](c3ccccc3)N2c2ccccc21	103458879	ZEIMYXGIGBTHQB-MRXNPFEDSA-N	287.322	3.002	50	40	CGGB	
CCOc1ccc(/C=N\NC(=O)c2ccc(C)cc2)cc1	33327985	MSUSMSOWXLCTLO-PDGQHHTCSA-N	282.343	3.158	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)o1	5069467	WXSNIXZSJPSWLS-JZQZCQBLSA-N	272.348	3.190	50	40	CGGB	
O=C(CSCc1ccccc1)NN=C1CCCCC1	5603536	OTXWGMZXKQIQCM-UHFFFAOYSA-N	276.405	3.356	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1cccc(Br)c1	12504887	TVSIMKBSWDSNNG-ZCFIWIBFSA-N	262.534	3.015	50	40	CGGB	
C[C@H](NC(=O)CCl)c1ccc(Cl)cc1Cl	2654632	CPEIIDYZXPPDDE-LURJTMIESA-N	266.555	3.409	50	40	CGGB	
CC[C@H](C)Oc1ccc(NC(=O)CBr)cc1	35605184	POGYKZAKUITASB-VIFPVBQESA-N	286.169	3.197	50	40	CGGB	
C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1C)c1ccccc1	408787228	VGGHSPVVFPNHAS-SFQUDFHCSA-N	297.314	3.057	50	40	CGGB	
CCN(CC)c1ccc(C(=O)NN=C2CCCC2)cc1	5119571	RRFDVTWEMCXBLV-UHFFFAOYSA-N	273.380	3.193	50	40	CGGB	
COC(=O)/C(C#N)=C1/SC=C(C)N1c1ccccc1	13115919	WQXDBLHDFLNWFB-OUKQBFOZSA-N	272.329	3.009	50	40	CGGB	
O=C(CCl)N(Cc1ccccc1Cl)C1CC1	26478631	ZSMLSVBLGSYZRD-UHFFFAOYSA-N	258.148	3.070	50	40	CGGB	
CCc1oc2ccccc2c1/C=C(\C#N)C(=O)NC1CC1	18908436	XSIMCVNGTIUNLM-PKNBQFBNSA-N	280.327	3.181	50	40	CGGB	
CSc1cc(C)nc(SC)c1NC(=O)CCl	34558980	VZXXYWLKCFIDGZ-UHFFFAOYSA-N	276.814	3.011	50	40	CGGB	
COc1ccc(CCCI)cc1	34213114	QSAFBABZCQWYNA-UHFFFAOYSA-N	276.117	3.063	50	40	CGGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(N(C)C)o2)c1	39127483	JNMCIERPBYKUKZ-RAXLEYEMSA-N	295.342	3.200	50	40	CGGB	
COc1cc2c(cc1/C=C(/C#N)c1ccccc1)OCO2	13470839	OAYPLLQCHXGEER-AUWJEWJLSA-N	279.295	3.488	50	40	CGGB	
COc1ccccc1/C=C(\C#N)C(=O)Nc1ccccc1F	256040	KKGAILWXOGMRGN-JLHYYAGUSA-N	296.301	3.380	50	40	CGGB	
Cc1ccc(-c2csc(CCNC(=O)CCl)n2)cc1	1415037	OOQLINIASLZWOY-UHFFFAOYSA-N	294.807	3.016	50	40	CGGB	
Cc1ccc2[nH]c(C)c(CC(=O)NNc3ccccc3)c2c1	4616985	UTCXPDCIDVUHHM-UHFFFAOYSA-N	293.370	3.471	50	40	CGGB	
COc1ccc(/C(C)=N/NC(=O)NC2CCCCC2)cc1	4966070	JKXGJOCTCXZYQP-LDADJPATSA-N	289.379	3.051	50	40	CGGB	
CCc1ccc(/C=N/NC(=O)c2ccc(C#N)cc2F)cc1	408965506	HWVPQOLGFYTACI-RGVLZGJSSA-N	295.317	3.024	50	40	CGGB	
Cc1cc(/C=C(\C#N)C(N)=S)c(C)n1-c1ccccc1	408545114	YTBMLLXODLBQAP-NTEUORMPSA-N	281.384	3.287	50	40	CGGB	
Cc1c(Cl)cccc1N/C=C/C(=C(C#N)C#N)N(C)C	100924322	NUNQJDZFFMDWDW-BQYQJAHWSA-N	286.766	3.437	50	40	CGGB	
CCc1sc(/C=C(/C#N)C(=O)OC(C)C)cc1[N+](=O)[O-]	2729180	QVAIXVCUOPCARE-UITAMQMPSA-N	294.332	3.077	50	40	CGGB	
Cc1nc(-c2cccc(NC(=O)CCl)c2)cs1	3407361	ZFQCNRJGUFAUAP-UHFFFAOYSA-N	266.753	3.296	50	40	CGGB	
Cc1cc(/C=C(/C#N)c2ccc(C(=O)O)cc2)c(C)n1C	408543671	RZWYVHOTSQUVDM-SXGWCWSVSA-N	280.327	3.404	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)o1	408795118	LIHGMGVHBQPVQL-UKTHLTGXSA-N	296.326	3.451	50	40	CGGB	
C[C@@]1(CCl)OC(=O)C(Cl)=C1c1ccccc1	163756	OCKNSHIWFZSZIO-LBPRGKRZSA-N	257.116	3.191	50	40	CGGB	
N#CC(C#N)=C(N)/C=C(/C=C/c1cccs1)C1CC1	18119343	GVGXSOMWURLLFB-ZHDSEDTHSA-N	267.357	3.358	50	40	CGGB	
COc1cc(C)c(Br)c(C)c1C(=O)Cl	57339669	ATUPGVSBJOLAHB-UHFFFAOYSA-N	277.545	3.454	50	40	CGGB	
CC(C)Oc1ccc(C(=O)NN(C)c2ccccc2)cc1	10737530	YSBUNUGVBBUXMP-UHFFFAOYSA-N	284.359	3.255	50	40	CGGB	
Cc1c(/C=N/NC(=O)c2cccs2)c2ccccc2n1C	562598	HAIMDMMFROQMGP-LICLKQGHSA-N	297.383	3.312	50	40	CGGB	
CCOC(=O)/C(C#N)=C/C=C1/C=Cc2ccccc2N1CC	100206099	ZXSWUEUVRSEEQY-HDVIWIBHSA-N	294.354	3.437	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2cc3ccccc3cc2O)o1	112443	AIUDRIPRYSVJGT-VCHYOVAHSA-N	294.310	3.211	50	40	CGGB	
CCO[P@@](=O)(F)OC1CC(C)(C)N([O])C(C)(C)C1	103662026	PEKVLLLJUKXMKZ-SFHVURJKSA-N	282.272	3.484	50	40	CGGB	
COc1ccc(-c2ccc(C=C(C#N)C#N)o2)c([N+](=O)[O-])c1	5323106	WVVDTNVNGDZFAG-UHFFFAOYSA-N	295.254	3.294	50	40	CGGB	
N#CCC(=O)N/N=C/c1c2ccccc2cc2ccccc12	2747429	LWJBKMKWGBUUMS-UDWIEESQSA-N	287.322	3.357	50	40	CGGB	
CCC1CCC(=NNC(=O)COc2ccc(C#N)cc2)CC1	5560645	FDOSMDVHNMKFCK-UHFFFAOYSA-N	299.374	3.009	50	40	CGGB	
CC[C@@H]1CCC/C1=N/NC(=O)CCc1ccccc1	4474080	YWLVIHIIBZSARF-XEVXXXDWSA-N	258.365	3.302	50	40	CGGB	
CCc1ccc(/C=N\NC(=O)CNc2cccc(C)c2)cc1	35406345	LBIRKZCAOPVGDQ-NDENLUEZSA-N	295.386	3.120	50	40	CGGB	
CCc1c(C)sc(NC(=O)CCCCl)c1C#N	2767063	IKAMPEVMHWXAAT-UHFFFAOYSA-N	270.785	3.448	50	40	CGGB	
CCc1ccc(NC(=O)/C(C#N)=C\c2cccn2C)cc1	48362402	FIZDMZBFQCRWBF-KAMYIIQDSA-N	279.343	3.133	50	40	CGGB	
CC[C@@H](C)NC(=O)/C(C#N)=C/c1c(F)cccc1Cl	408810966	NCZIQLPPQXWUFS-YIXGCBLDSA-N	280.730	3.301	50	40	CGGB	
C[C@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C\c1cccs1	96610729	YUIIKGPXOPHOPQ-YTLUSRLNSA-N	274.389	3.350	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)s1	33892473	AZRXXYCZPSSXTE-DHZHZOJOSA-N	284.340	3.308	50	40	CGGB	
CCOc1ccc(C(=O)CBr)cc1OCC	33607965	XJUQHNIDXRZSFM-UHFFFAOYSA-N	287.153	3.062	50	40	CGGB	
CCCC[C@H](CC)COC(=O)CBr	1598930	MAHUQNLJZDBIQD-VIFPVBQESA-N	251.164	3.141	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccc(Cl)s2)cc1	5794072	JNAAZGOVCUCWTP-OVCLIPMQSA-N	278.764	3.474	50	40	CGGB	
O=C/C=C(\Cl)c1ccc(/C(Cl)=C/C=O)cc1	16400080	QXHYZZCSOXWDIP-CBIKUMSCSA-N	255.100	3.244	50	40	CGGB	
CCCCCCCC(=O)NNC(=O)CCCCC	100027927	SERJDIGEJPVVLA-UHFFFAOYSA-N	256.390	3.075	50	40	CGGB	
CCc1ccc(/C=C(/C#N)C(=O)NC2CCCC2)cc1	6956363	UMQFMZPEMZJPDT-PTNGSMBKSA-N	268.360	3.215	50	40	CGGB	
CCc1cc(Br)c(OC)c(C(=O)Cl)c1	57339172	BZUKZDFVDUOCGM-UHFFFAOYSA-N	277.545	3.399	50	40	CGGB	
C[C@H](Br)c1ccc2c(c1)OCCCO2	36894576	KOSKMPAVTXJUAV-QMMMGPOBSA-N	257.127	3.304	50	40	CGGB	
COC(=O)c1cncc(CO[Si](C)(C)C(C)(C)C)c1	199823271	LGZUWOIZZWACAJ-UHFFFAOYSA-N	281.428	3.390	50	40	CGGB	
O=C1C[C@@H](c2ccc(CCl)c(C(F)(F)F)c2)CCN1	199775932	MHWVDYZNNYIBKS-VIFPVBQESA-N	291.700	3.438	50	40	CGGB	
C[C@H]1CCc2cccc(NC(=O)NCCCl)c21	1669299	FATMBAKSRGVTJA-VIFPVBQESA-N	252.745	3.097	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccccc1)c1cccc(O)c1	5893254	HTONCCQQHBTQJD-AKOHYNGRSA-N	294.354	3.036	50	40	CGGB	
O=C(CCl)N(C1CC1)[C@@H]1CCCc2ccccc21	95348451	GISQBULGVHDDHB-CQSZACIVSA-N	263.768	3.294	50	40	CGGB	in-vitro
CC(C)c1cc(/C=N/NC(=O)CC#N)cc(C(C)C)c1O	408851534	CLCJFHVCTVKCKF-GIJQJNRQSA-N	287.363	3.003	50	40	CGGB	
N#CC1=C(N)S[C@H](C(=O)c2ccccc2)[C@@H]1c1ccco1	20624474	YDCSSCJPAFTYFD-ZFWWWQNUSA-N	296.351	3.055	50	40	CGGB	
O=C(N/N=C\c1ccccc1)c1ccccc1-n1cccc1	29763845	UYMQMFQASGMZKF-RGEXLXHISA-N	289.338	3.241	50	40	CGGB	
O=C(CCc1ccccc1)NN=C1CCCCCC1	6338706	IFROGEUGSJZFRJ-UHFFFAOYSA-N	258.365	3.446	50	40	CGGB	
CC(=O)c1ccc(-c2ccc(/C=C(/C#N)C(N)=S)o2)cc1	33477525	ZRVJCPFSVTWRSK-JYRVWZFOSA-N	296.351	3.342	50	40	CGGB	
N#CC(C#N)=CNc1ccc2oc(C3CC3)nc2c1	32080681	NQSWMIQCQUKQEL-UHFFFAOYSA-N	250.261	3.048	50	40	CGGB	
CCOC1=CO[C@](OCC)([C@@H](C#N)O[Si](C)(C)C)CC1	195817104	ONHMWKNHCDQZDL-KGLIPLIRSA-N	299.443	3.151	50	40	CGGB	
O=[N+]([O-])c1cccc(CBr)c1Cl	22129870	DRVMWOLRMDEQHK-UHFFFAOYSA-N	250.479	3.143	50	40	CGGB	
CSC(SC)=C(C#N)C(=O)Nc1ccc(C)cc1	1650988	WHADIQMYTXIDJB-UHFFFAOYSA-N	278.402	3.395	50	40	CGGB	
C[C@H](Cl)C(=O)/C=C1/N(C)c2ccccc2C1(C)C	13128652	KUGWBNVGENNEAT-RSYJBZMQSA-N	263.768	3.494	50	40	CGGB	
CCOC(=O)N/N=C(/C)c1ccc(C(C)(C)C)cc1	4695818	XZNHWMCOIDQOTE-WJDWOHSUSA-N	262.353	3.454	50	40	CGGB	
N#CC1=C(N)Oc2cc3ccccc3cc2[C@H]1c1ccncc1	63111086	OKDRJKRYOOAARO-GOSISDBHSA-N	299.333	3.453	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1C)c1ccc(C)o1	5620111	RVZQUQCUFMYFMB-FOWTUZBSSA-N	256.305	3.050	50	40	CGGB	
CC(/C=C/c1ccco1)=N\NC(=O)CNc1ccc(C)cc1	4180343	GSYIVCIFLCMOIU-AOEVHAJLSA-N	297.358	3.205	50	40	CGGB	
C[C@H](NC(=O)/C(C#N)=C\c1ccco1)c1ccccc1	5527888	PZKTUROORYRIQT-GVIGZQTCSA-N	266.300	3.064	50	40	CGGB	
N#C/C(=C/c1ccncc1)C(=O)Nc1ccccc1Cl	97990534	GDCWSEFRMMPRPG-XFXZXTDPSA-N	283.718	3.281	50	40	CGGB	
O=C(Cl)c1c[nH]c2c(Br)cccc12	199565197	CYTDXACXXIVFIR-UHFFFAOYSA-N	258.502	3.309	50	40	CGGB	
Cc1cc(F)ccc1CI	96529977	XPLIDXJBWUGDFL-UHFFFAOYSA-N	250.054	3.069	50	40	CGGB	
O=C(N/N=C/c1c(O)ccc2ccccc12)[C@H]1CC12CCC2	357489	ASWBELBWQWSBPK-SKCQWOFPSA-N	294.354	3.186	50	40	CGGB	
Fc1cc(CBr)cnc1C(F)(F)F	307536252	SOCBBELZOGGIPZ-UHFFFAOYSA-N	258.012	3.134	50	40	CGGB	
Cc1[nH]c2ccccc2c1/C=N\NC(=O)c1ccccc1	12372353	WELJVPYORKVYLQ-WQRHYEAKSA-N	277.327	3.240	50	40	CGGB	
C/C=C(/C)C(=O)N/N=C/c1cc(Cl)cc(Cl)c1O	1559810	UGIKJSHNVVJPHA-SDYLDZMMSA-N	287.146	3.115	50	40	CGGB	
O=C(CCl)c1c[nH]c(/C=N/Nc2ccc(F)cc2)c1	12957914	PQXQYPCWTAHEQX-CAOOACKPSA-N	279.702	3.021	50	40	CGGB	
Cc1nc2sccn2c1/C=C(\C#N)c1ccccn1	5559736	RDKLXMWTEXTPHF-DHZHZOJOSA-N	266.329	3.163	50	40	CGGB	
O=C(N/N=C\c1ccc(F)cc1)c1cc2ccccc2o1	33292686	XHHMDKNDWQTODN-ZDLGFXPLSA-N	282.274	3.336	50	40	CGGB	
Cc1ccc(O)c(/C=N/NC(=O)c2ccccc2Cl)c1	4590184	YFWNTOLPFBSIDM-RQZCQDPDSA-N	288.734	3.118	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)n2)cc1	105129	JFPUPEXZACZMJZ-XNTDXEJSSA-N	277.327	3.244	50	40	CGGB	
CCCOc1ccc(C(=O)N/N=C/c2cccs2)cc1	20197617	WCXCTNYFPZIQRP-LFIBNONCSA-N	288.372	3.301	50	40	CGGB	
CC/C(=N/NC(=O)CSc1ccccn1)c1ccccc1	4869566	XZZWUWVYNBQLAC-JXAWBTAJSA-N	299.399	3.104	50	40	CGGB	
C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Br	73654835	VTOXJZQSOWEJSQ-DTWKUNHWSA-N	278.190	3.027	50	40	CGGB	
CCc1ccc(/C(C)=N\NC(=O)Cc2ccccc2)cc1	33295227	QBEYESZAXBYPBS-RGEXLXHISA-N	280.371	3.332	50	40	CGGB	
Cc1ccc(C(=O)N(CCCl)CCCl)c(C)c1	1695079	KIDPABQWFPBDNY-UHFFFAOYSA-N	274.191	3.223	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2ccncc2)cc1OC	13209207	FQHHCSZSQHORFV-NTEUORMPSA-N	266.300	3.163	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)c([N+](=O)[O-])c1)C(C)(C)C	408781651	DSBFLWVCXDNPRR-XNTDXEJSSA-N	277.324	3.055	50	40	CGGB	
COc1ccc(/C=C(/C#N)c2nnc3n2CCCCC3)cc1	33691318	QGWDXQOKZKWZQI-KAMYIIQDSA-N	294.358	3.077	50	40	CGGB	
ClCCN1CCO/C1=N/c1ccc2c(c1)CCCC2	17249210	YJVYOCFWTIGJNX-BMRADRMJSA-N	278.783	3.124	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C\Nc1ccc([N+](=O)[O-])cc1	100073199	LTQJFWJELMGNMM-KTKRTIGZSA-N	273.292	3.029	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1C[C@@H]1c1ccccc1	100454756	MAYMNKZQJBDATR-BLNQBSCMSA-N	282.387	3.328	50	40	CGGB	
N#C/C(=C/c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2	28297225	MYHUWUBBGSUGEC-ACAGNQJTSA-N	293.278	3.208	50	40	CGGB	
Cc1ncsc1/C=C(/C#N)C(=O)N[C@@H](C)c1ccccc1	98056066	BDZNBVPKDJCSRR-KSSSLANASA-N	297.383	3.236	50	40	CGGB	
C/C(=N/NC(=O)Cc1ccccc1)c1ccc(Cl)cc1	33327978	JXMCKFNFVYBUFH-PDGQHHTCSA-N	286.762	3.423	50	40	CGGB	
O=C(N/N=C/c1ccco1)c1ccc2ccccc2c1	42645481	CHQMHFLGPYVSFP-GZTJUZNOSA-N	264.284	3.197	50	40	CGGB	
Oc1cccc(OC[C@H](Br)C(F)(F)F)c1	1083810948	ARJRYAQTNMVQNA-QMMMGPOBSA-N	285.059	3.097	50	40	CGGB	
FC(F)(F)SCCCI	95918015	WCIMFOOJVBAYIV-UHFFFAOYSA-N	270.057	3.065	50	40	CGGB	
O=C(N[C@@H](CCl)c1ccccc1)c1ccccc1	5604329	TXBAVMNXJHXYCM-AWEZNQCLSA-N	259.736	3.397	50	40	CGGB	
C[C@@H](Sc1ccccc1)C(=O)NN=C1CCCC1	313806	IRYKSGZUIMVJJV-LLVKDONJSA-N	262.378	3.213	50	40	CGGB	
NC(=O)[C@H](c1ccccc1)[C@@H](Cl)c1ccccc1	1593092	QWFJNVFPLOIIJE-KGLIPLIRSA-N	259.736	3.236	50	40	CGGB	
CCCOc1ccc(/C=C(\C#N)C(=O)N[C@H](C)CC)cc1	40868263	LHIRTUMQNDMQBR-WDGDVPDHSA-N	286.375	3.297	50	40	CGGB	
Fc1cc(CBr)ccc1OCC(F)F	232442198	WDQRWDGUEVHYCG-UHFFFAOYSA-N	269.060	3.365	50	40	CGGB	
COc1ccc(C(=O)N/N=C(\C)c2ccc(C)c(C)c2)cc1	5684095	VUXCAIKZQLWHLD-XMHGGMMESA-N	296.370	3.466	50	40	CGGB	
O=C(CC1CCCCC1)N/N=C/c1cccc([N+](=O)[O-])c1	1754305	LLWWJFVYQYTJLK-LFIBNONCSA-N	289.335	3.015	50	40	CGGB	
N#CC(C#N)=C(NC12CC3CC(CC(C3)C1)C2)C(F)(F)F	140888	HNCSBHULHYRFEL-UHFFFAOYSA-N	295.308	3.408	50	40	CGGB	
O=C(CCCC[C@@H]1CCSS1)Nc1nncs1	21216256	WCDPSYUAKAGHBU-MRVPVSSYSA-N	289.451	3.191	50	40	CGGB	biogenic
O=C(O)[C@H](Br)Cc1cccc2ccccc12	107843462	SWSAEAOPLWUBFM-GFCCVEGCSA-N	279.133	3.230	50	40	CGGB	
O=C(Cl)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1	2534313	WZQIFXLAPFZVPC-UHFFFAOYSA-N	289.644	3.005	50	40	CGGB	
O=C(CCCl)NCc1ccc(Cl)c(Cl)c1	6329320	FOROXBBKQQJFDJ-UHFFFAOYSA-N	266.555	3.239	50	40	CGGB	
O=C(CBr)c1cc(Br)ccc1F	83189260	CJXQGINGLFWTAH-UHFFFAOYSA-N	295.933	3.166	50	40	CGGB	in-vitro
C[Si](C)(C)[Si](O)([Si](C)(C)C)[Si](C)(C)C	169817984	ABTWCNHNRLMBFR-UHFFFAOYSA-N	264.666	3.174	50	40	CGGB	
CCO[P@@](=O)(CCl)COc1ccccc1O	535256	ITNYUEBELLUJPE-INIZCTEOSA-N	264.645	3.239	50	40	CGGB	
O=C(CSCc1ccccc1)N/N=C/c1cccs1	59160392	RWMGPYVAADURRI-OQLLNIDSSA-N	290.413	3.132	50	40	CGGB	
O=C(N/N=C1/C[C@@H]2CC=C[C@H]12)c1ccccc1Cl	13138908	XDJIYQIZDCYLGM-XYMKADJISA-N	260.724	3.022	50	40	CGGB	
C=C1CC(C(=O)N/N=C/c2ccc(Cl)c(Cl)c2)C1	408731214	YUEFYEFGHHOYQC-FRKPEAEDSA-N	283.158	3.410	50	40	CGGB	
COC(=O)/C(C#N)=C\c1ccc(-c2ccc(F)cc2F)o1	252487352	HUWLMQRQHVGNCX-TWGQIWQCSA-N	289.237	3.305	50	40	CGGB	
CCOC(=O)N/N=C\C(Br)=C/c1ccccc1	17023053	MKKMOVZWUSPEOB-GZESYCOQSA-N	297.152	3.154	50	40	CGGB	
ClCCN(CCCl)CCc1c[nH]c2ccccc12	1708092	FKDNSLXEDRCILV-UHFFFAOYSA-N	285.218	3.490	50	40	CGGB	
O=[N+]([O-])c1ccc(/C=C/C=C\C2(CCl)OCCO2)cc1	8618605	GGHSZBCEDMGJEK-KYEMDCSASA-N	295.722	3.146	50	40	CGGB	
Cc1cn2c(/C=C(\C#N)c3ccccn3)c(C)nc2s1	9378420	AYOKDQFKMVBASZ-KPKJPENVSA-N	280.356	3.472	50	40	CGGB	
Cc1ccc(NC(=O)[C@@H](C)Cl)cc1Br	70994010	MIUOTSHIYNCEPV-SSDOTTSWSA-N	276.561	3.323	50	40	CGGB	
Cc1cccc(C(=O)NNc2ccccc2C(F)(F)F)n1	32909177	UIXYPMPGKHMWLG-UHFFFAOYSA-N	295.264	3.166	50	40	CGGB	
CC(C)(C)OC(=O)N1CCC[C@@]1(C)CBr	722983998	SFKIJLRMCFYHSN-NSHDSACASA-N	278.190	3.171	50	40	CGGB	
CC(=O)c1ccc(OC(F)(F)[C@@H](F)Cl)cc1	15442430	IOJWUGVGRMMRBU-SECBINFHSA-N	252.619	3.395	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(C#N)cc2)cc1	4514963	RTYDZMRPTVLJMB-YBEGLDIGSA-N	287.322	3.412	50	40	CGGB	
CSc1ccc(NC(=O)C(Cl)Cl)cc1	1738569	BWNSLAAMVIYMQL-UHFFFAOYSA-N	250.150	3.151	50	40	CGGB	
CC(/C=N/NC(=O)c1cccs1)=C\c1ccco1	4746451	MKNGRJXQFNVLER-CNVSOXPZSA-N	260.318	3.160	50	40	CGGB	
CC1(C)[C@@H]2CC[C@]1(C)C(=O)/C2=N\NC(=O)Nc1ccccc1	100923245	GHSZOMSBJBQPFH-MRKQZKNWSA-N	299.374	3.189	50	40	CGGB	
CC1(C)[C@H]2CC=C(/C=N/NC(=O)CNc3ccccc3)[C@@H]1C2	20931038	OMLCIQZRORJXPA-KWFIRXJUSA-N	297.402	3.193	50	40	CGGB	
Cc1csc(/C(C#N)=C\c2ccc(C(=O)O)cc2)n1	96843522	DNONHBYKOYXRFV-SDQBBNPISA-N	270.313	3.214	50	40	CGGB	
Cc1cc(C(=O)CCl)c(C)n1-c1ccc(F)cn1	88248313	IXEUAQWUJDOUPX-UHFFFAOYSA-N	266.703	3.050	50	40	CGGB	in-vitro
CN1/C(=C(\C#N)C(=O)Cc2ccccc2)Nc2ccccc21	11617378	XYWUWOGWFDRIJE-NBVRZTHBSA-N	289.338	3.095	50	40	CGGB	
C/C(O)=C(\C#N)P(=O)(c1ccccc1)c1ccccc1	100964697	SFEXZCUXCBCCLF-SSZFMOIBSA-N	283.267	3.314	50	40	CGGB	
N#C/C(=C\c1cccc(F)c1)C(=O)NCc1ccccc1	13141596	PNDVDEJDUBBJEC-OQLLNIDSSA-N	280.302	3.049	50	40	CGGB	
N#C/C(=C\c1ccccc1C(=O)O)c1nc2ccccc2[nH]1	3947248	UOEXPEHYYBCRML-FMIVXFBMSA-N	289.294	3.325	50	40	CGGB	
N#C[C@@H](C(=O)N/N=C/c1ccccc1Cl)c1ccccc1	409194309	JVYQZEFJRWNNAV-HIPSJFSSSA-N	297.745	3.097	50	40	CGGB	
N#C/C(=C/c1ccc(C#N)cc1)c1ccc(C(=O)O)cc1	408543612	PHUBQLCMIQUCNN-SXGWCWSVSA-N	274.279	3.321	50	40	CGGB	
O=C(NNc1ccccc1)Nc1nc2ccccc2s1	129305271	GLRXWIGMMHNMSD-UHFFFAOYSA-N	284.344	3.445	50	40	CGGB	
COc1ccc(O)c(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c1	35384772	USJWZMYLSVSBMA-JYRVWZFOSA-N	296.282	3.373	50	40	CGGB	
FC(F)(Br)[C@@H](Cl)CCBr	95671284	JVPZSXBOASTUNH-VKHMYHEASA-N	286.341	3.367	50	40	CGGB	
CC(=O)N(C1=C(C#N)C(=O)CC(C)(C)C1)c1ccccc1	38178	AVWJCFZWBUIGLO-UHFFFAOYSA-N	282.343	3.206	50	40	CGGB	
COC(=O)c1cccc(-c2ccc(C=C(C#N)C#N)o2)c1	854648	RWVYDEJKXIZYJE-UHFFFAOYSA-N	278.267	3.164	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@@H]1C[C@H]1c1ccccc1	100454759	MAYMNKZQJBDATR-VIKWQFRISA-N	282.387	3.328	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1nc(-c2ccccc2)cs1	3276862	HZWSBFODOBIPRE-MRVPVSSYSA-N	266.753	3.376	50	40	CGGB	
O=C(CCl)Nc1ccc(Oc2cccnc2)cc1	5027627	YRFQWLQWSRDGMP-UHFFFAOYSA-N	262.696	3.051	50	40	CGGB	
CC(C)(C)OC(=O)NNCCO[Si](C)(C)C(C)(C)C	200874287	NPGTUAQNFJISDI-UHFFFAOYSA-N	290.480	3.038	50	40	CGGB	
O=C(N/N=C\c1ccc(N2CCCCC2)o1)c1ccccc1	4472453	KELMTJCBRCNABZ-AQTBWJFISA-N	297.358	3.034	50	40	CGGB	
O=C(CCl)N[C@H](c1ccc(F)cc1)c1cccs1	7779445	ZYBZBHUOMMPHAB-CYBMUJFWSA-N	283.755	3.332	50	40	CGGB	
N#CC(C#N)=Cc1ccc(N2CCc3ccccc3C2)o1	492899	XBTXMWIXVYYKKZ-UHFFFAOYSA-N	275.311	3.273	50	40	CGGB	
COc1ccc2nc(/C(C#N)=C/c3ccco3)[nH]c2c1	9263631	FMNSLWSOMVCDLG-JXMROGBWSA-N	265.272	3.229	50	40	CGGB	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)COc2ccccc2)C1	4587691	AFYBTUCIUBFKPD-UHHPSXQGSA-N	298.386	3.470	50	40	CGGB	
COc1cccc(P(c2ccccc2)c2ccccc2)c1	95612002	AIJLFWDIJPPKHC-UHFFFAOYSA-N	292.318	3.453	50	40	CGGB	
O=C(O)c1ccccc1NC(=O)[C@@H](Cl)c1ccccc1	40801968	IZRSIXBLNISOEL-ZDUSSCGKSA-N	289.718	3.303	50	40	CGGB	
O=C(CBr)NCC1(c2ccccc2)CCCC1	545856	ZIWUDKJOGHLUDB-UHFFFAOYSA-N	296.208	3.010	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)N2CCCCCC2)cc1	1452602	WBVSRMMSRUTNRZ-FOWTUZBSSA-N	268.360	3.305	50	40	CGGB	
CCN(CC)c1ccc(C(=O)N/N=C(\C)c2ccco2)cc1	5119587	PJVVSBFPRIOILX-QGOAFFKASA-N	299.374	3.280	50	40	CGGB	
CC(C)=NNC(=O)[C@H](C)Sc1ccc(Cl)cc1	408732492	VTPRUMIQJZUFKU-VIFPVBQESA-N	270.785	3.333	50	40	CGGB	
O=C(CCCC[C@H]1CCSS1)N1CCSCC1	49213962	ADCSEMOQPOEWPY-NSHDSACASA-N	291.507	3.276	50	40	CGGB	
CC(C)OC[C@@H](CCl)OC(=O)Nc1ccccc1	1673344	JOUQKJFCPAXJMK-GFCCVEGCSA-N	271.744	3.268	50	40	CGGB	
Cc1cc(C(=O)NN=C2CCCC2)c2ccccc2n1	12863252	ZBJCBXVXCBQRSU-UHFFFAOYSA-N	267.332	3.203	50	40	CGGB	
C/C(=N\NC(=O)c1cc2c(s1)CCCC2)c1ccco1	6945961	DWABWPOWNVUNNM-MHWRWJLKSA-N	288.372	3.374	50	40	CGGB	
C=CCSC1=C(C#N)[C@@H](c2ccccc2C)CC(=O)N1	9088973	PENALIYHZDHUQQ-CYBMUJFWSA-N	284.384	3.253	50	40	CGGB	
Cc1[nH]c2ccccc2c1/C=N/NC(=O)Cc1ccccc1	524519	KSKMXRGLRRESST-XDHOZWIPSA-N	291.354	3.169	50	40	CGGB	
O=C(c1ccc(F)cc1)N1CCCCC[C@H]1Cl	3269666	FVXPPBWRAWKCPE-LBPRGKRZSA-N	255.720	3.407	50	40	CGGB	
O=C(NN(c1ccccc1)c1ccccc1)C1CCOCC1	57633104	WPQPUGKZTGEGLY-UHFFFAOYSA-N	296.370	3.283	50	40	CGGB	
COc1cc(C)ccc1C(=O)N/N=C/c1sccc1C	408997703	SKTZAJRIWMKFMM-CXUHLZMHSA-N	288.372	3.137	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1	498271	FMMOMBDHNSEPFV-SFQUDFHCSA-N	297.314	3.057	50	40	CGGB	
Cc1ccc(C(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cc1C	6277982	QSIOOSCBYCZDEN-BLCHQYFCSA-N	256.349	3.209	50	40	CGGB	
O=S(=O)(c1ccccc1)[C@@H]1Cc2ccccc2[C@H]1Cl	339634	HNQCOBDJYPPWQE-HUUCEWRRSA-N	292.787	3.365	50	40	CGGB	
C/C(=N\NC(=O)N[C@@H](C)c1ccccc1)c1ccccc1	4599519	VVKQECSTCGOPKZ-AZDDOORDSA-N	281.359	3.471	50	40	CGGB	
C[C@@H](Sc1ccccc1)C(=O)N/N=C/c1cccs1	408719986	QWLKWFXROHQUDE-HGLKBHAMSA-N	290.413	3.379	50	40	CGGB	
C/C(=N\NC(=O)c1cc(Cl)nc(Cl)c1)c1ccco1	33376766	KDZLGZIWKQJXJP-FRKPEAEDSA-N	298.129	3.135	50	40	CGGB	
C[Si](C)(C)O/C(=C\C(=O)C(F)(F)F)C(F)(F)F	169806724	ZPDRURCPUBSLNQ-XQRVVYSFSA-N	280.240	3.416	50	40	CGGB	
Cc1cc(C(=O)N/N=C/c2ccccc2Cl)c(C)o1	228329	FJRZOBVXRWVIIQ-LZYBPNLTSA-N	276.723	3.314	50	40	CGGB	
C/C(=N\NC(=O)CNc1ccc(F)cc1)c1ccc(C)cc1	252232	YUSCHTDRCMGYEI-DEDYPNTBSA-N	299.349	3.086	50	40	CGGB	
C[C@@]1(CBr)CSc2nc3ccccc3n21	495484	KGNVGTNVCLJLQU-LLVKDONJSA-N	283.194	3.252	50	40	CGGB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@H](C)Cl	39946629	JITVRYVZPHFBDV-VIFPVBQESA-N	277.755	3.055	50	40	CGGB	in-vitro
COc1ccc(/C(C)=N/NC(=O)c2ccccc2C)cc1	33153	LCIOBSAZQLUQNZ-QGOAFFKASA-N	282.343	3.158	50	40	CGGB	
O=C(NN=C(C1CC1)C1CC1)c1cc2ccccc2cc1O	435961	ZAHGQNWBESLRAX-UHFFFAOYSA-N	294.354	3.451	50	40	CGGB	
N#C/C(=C\c1ccncc1)C(=O)Nc1ccc(Cl)cc1	2727059	CWNNJLONKBDCQA-FMIVXFBMSA-N	283.718	3.281	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccccc1)c1ccc(Cl)s1	5222121	DZIZARVANIACIA-MHWRWJLKSA-N	292.791	3.484	50	40	CGGB	
CCOC(=O)N/C(C#N)=C(/Cl)Sc1ccccc1	27026325	YQZROIOEYNFHEP-KHPPLWFESA-N	282.752	3.456	50	40	CGGB	
CCCC(=O)Nc1ccc(C(=O)[C@@H](C)Cl)cc1	3457852	LGSAVTNHAIAUNT-SECBINFHSA-N	253.729	3.235	50	40	CGGB	
CC(C)c1ccc([C@H](CC(=O)O)NC(=O)CCCl)cc1	4089559	VTRVCCYSGMZYNV-ZDUSSCGKSA-N	297.782	3.071	50	40	CGGB	
C[C@H]1CCc2sc(C(=O)N/N=C/c3cccnc3)cc2C1	3581031	KAMLKTIORHZMBY-HPAYWCODSA-N	299.399	3.032	50	40	CGGB	
O=Cc1ccc(CBr)cc1Br	117844672	LCFDGCWNABWTDL-UHFFFAOYSA-N	277.943	3.157	50	40	CGGB	
Cc1[nH]c2ccccc2c1C=NNC(=O)c1ccccc1	254615150	WELJVPYORKVYLQ-UHFFFAOYSA-N	277.327	3.240	50	40	CGGB	
O=[S@](CCCl)c1cc(Cl)ccc1Cl	32628260	SDNCAEADPJTMKV-ZDUSSCGKSA-N	257.569	3.340	50	40	CGGB	in-vitro
C=CCOc1cccc(/C=N/NC(=O)c2ccccc2C)c1	6959584	JDULXBUWUHHFCD-CPNJWEJPSA-N	294.354	3.324	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(O)cc1	55075679	NJQRAQPIFFOOQH-LJNFXEMMSA-N	294.354	3.036	50	40	CGGB	
O=c1c2ccccc2nc(CCl)n1-c1ccccc1	1392115	KTOMDDMNUYBVOG-UHFFFAOYSA-N	270.719	3.125	50	40	CGGB	
O=C(Cl)C12CC3CC(C1)CC(C(=O)Cl)(C3)C2	100125674	LKRUZYNPJUZODM-UHFFFAOYSA-N	261.148	3.104	50	40	CGGB	
O=Cc1ccc(OCCCCBr)cc1	39398268	NSDOEOWTTXZPFG-UHFFFAOYSA-N	257.127	3.053	50	40	CGGB	
C/C(=N\NC(=O)[C@@]1(C)CC1(Cl)Cl)c1ccccc1C	17024686	AQRXZGVHLLUXKN-VGSSETLESA-N	299.201	3.419	50	40	CGGB	
N[C@@H](Cc1ccc(S(F)(F)(F)(F)F)cc1)C(=O)O	97950036	AOHKRFDNEZJUEK-QMMMGPOBSA-N	291.241	3.298	50	40	CGGB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)CCCl	32626791	ZAJNVQNGNKNLLT-UHFFFAOYSA-N	277.755	3.057	50	40	CGGB	in-vitro
Cc1ccc(S(=O)(=O)[C@@H]2CCCC[C@H]2Cl)cc1	1700440	QQVGGBHICJGLHJ-CHWSQXEVSA-N	272.797	3.319	50	40	CGGB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)c1ccccc1O)C2	102568444	JJMLYWBKFVMLFA-AZLRGOAOSA-N	286.375	3.324	50	40	CGGB	
CCN(C(=O)CCl)c1cccc(C(F)(F)F)c1	199758556	CHABOHVWFZJNIW-UHFFFAOYSA-N	265.662	3.297	50	40	CGGB	
N#CC(NC(=O)[C@@H]1C[C@H]1c1ccccc1)=C(Cl)Cl	96346641	HOICVKVTGYWNTL-VHSXEESVSA-N	281.142	3.077	50	40	CGGB	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)CBr)C2	104378128	UQVUYLPZSVMLRQ-SBMIAAHKSA-N	275.186	3.139	50	40	CGGB	
COc1ccccc1C(=O)N/N=C\c1ccccc1Cl	5329121	OAFQNLRVQLRDHS-YVLHZVERSA-N	288.734	3.113	50	40	CGGB	
Cc1nn(-c2ccccc2)c(NC(=O)CCl)c1Cl	160842	ZLCDRCURHBQQDM-UHFFFAOYSA-N	284.146	3.011	50	40	CGGB	
C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1cccs1	100100017	VIWXNMVNVMMHTM-DQWJXZOCSA-N	262.378	3.025	50	40	CGGB	
COc1ccccc1C(=O)N/N=C(\C)c1cc(C)ccc1C	59922353	OSIQJSJPTMSNFN-XMHGGMMESA-N	296.370	3.466	50	40	CGGB	
COc1cccc(C(=O)CCCCBr)c1	394662076	ADTDYNAJUKWKHH-UHFFFAOYSA-N	271.154	3.443	50	40	CGGB	
Cc1c(/C=N\NC(=O)OC(C)(C)C)c2ccccc2n1C	16158285	GQQLTDAINVPYHN-YVLHZVERSA-N	287.363	3.345	50	40	CGGB	
CC[C@@H](Nc1ccc(C)cc1C)C(=O)N/N=C/c1ccco1	373044	LLFNACVLROKVLI-CLXYIWAZSA-N	299.374	3.237	50	40	CGGB	
C/C(C=O)=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1	8729324	JTSYCGLKJMSAMP-CSKARUKUSA-N	257.245	3.457	50	40	CGGB	
N#CC(C#N)=Cc1c[nH]nc1-c1cc2ccccc2o1	48984716	LUJMDOGOOIIZGM-UHFFFAOYSA-N	260.256	3.253	50	40	CGGB	
CCOc1ccc(C(=O)N/N=C/c2ccc(CC)cc2)cc1	5477273	KAWPGLTXKULUJR-CPNJWEJPSA-N	296.370	3.412	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1ccc(-c2ccccc2OC)o1	4807447	OSNQTXKXNFDRJL-BENRWUELSA-N	297.310	3.425	50	40	CGGB	
O=C(CCCC[C@@H]1CCSS1)NCc1cccnc1	79190370	ZYROUUFRNHKZTQ-CYBMUJFWSA-N	296.461	3.412	50	40	CGGB	biogenic
O=C(Cl)[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1	45952649	OASOLFNTCGCRGR-ZCFIWIBFSA-N	292.549	3.112	50	40	CGGB	
CC(C)NC(=O)NC1=C(C#N)C(C)(C)Cc2ccccc21	15841392	UMJWZGMBZJCGAK-UHFFFAOYSA-N	283.375	3.211	50	40	CGGB	
CC/C(=N\NC(=O)c1ccccc1)c1ccccc1	12403701	LRSLKQGDJGXHEB-BMRADRMJSA-N	252.317	3.231	50	40	CGGB	
Cc1cc2[n+](c3ccccc13)[C@H](CBr)CS2	1437046	ZMPHYFRHCNRLRX-SNVBAGLBSA-N	295.225	3.477	50	40	CGGB	
COc1ccc(C(=O)/C(C#N)=C\c2ccccc2OC)cc1	72235940	GVYMAQRYMBZKLE-PTNGSMBKSA-N	293.322	3.494	50	40	CGGB	
C/C=C(\C)C(=O)N/N=C\c1cc(Cl)cc(Cl)c1O	104191236	UGIKJSHNVVJPHA-BKFDQRRYSA-N	287.146	3.115	50	40	CGGB	
C/C(=N/NC(=O)c1cccc(Cl)c1)C(C)(C)C	13943417	MDVVZZVMWCBSRC-DHDCSXOGSA-N	252.745	3.492	50	40	CGGB	
N#C/C(=C/c1ccc(OCC(=O)O)cc1)c1ccccc1F	33778195	CALWMIMDSWXJMQ-LCYFTJDESA-N	297.285	3.353	50	40	CGGB	
CCOC(=O)N/N=C\c1ccc(Cl)c(Cl)c1	31687288	ZMSPDPKSUPEFDH-MLPAPPSSSA-N	261.108	3.073	50	40	CGGB	
N#CSc1cc(Cc2ccccc2)cc(C=O)c1O	30714697	AJGVFKFODSJRKD-UHFFFAOYSA-N	269.325	3.369	50	40	CGGB	
COc1ccc2ccccc2c1/C=C(\C#N)C(=O)NC1CC1	7163985	MHYXTYPDFRDLBS-JLHYYAGUSA-N	292.338	3.034	50	40	CGGB	
N#C/C(=C\c1ccc(N2CCOCC2)o1)c1ccc(F)cc1	367471	QFHYPLYEWVVEAQ-SDNWHVSQSA-N	298.317	3.319	50	40	CGGB	
O=C(N/N=C1\C[C@@H]2CC[C@@H]1C2)c1c(O)ccc2ccccc12	102333646	ICTBSQKWFJAACR-VRWZHQPWSA-N	294.354	3.451	50	40	CGGB	
Cc1cc(C)c(N2CC[C@H](Br)C2=O)c(C)c1	82606616	HPDOQSIHHINQIG-NSHDSACASA-N	282.181	3.112	50	40	CGGB	in-vitro
C[C@H](Br)C(=O)Nc1ccc(Cl)cc1F	67172915	AYEWTUMBADEHBC-YFKPBYRVSA-N	280.524	3.201	50	40	CGGB	
O=C(OC[C@H](Br)C(F)(F)F)c1ccccc1	1083811078	UFXQBCNWBRWGHC-QMMMGPOBSA-N	297.070	3.169	50	40	CGGB	
O=C(N/N=C\c1cccc2ccccc12)c1ccc(O)cc1	5330080	HRXYFFSBWOIYMU-UNOMPAQXSA-N	290.322	3.309	50	40	CGGB	
O=C(NN=C1CCCCC1)c1ccc([N+](=O)[O-])cc1Cl	231845	PHPISOLHQLZCMK-UHFFFAOYSA-N	295.726	3.298	50	40	CGGB	
O=C(c1ccc(F)cc1)N1CCCCC[C@@H]1Cl	3269667	FVXPPBWRAWKCPE-GFCCVEGCSA-N	255.720	3.407	50	40	CGGB	
C/C=C\C1(/C=C/C)C(=O)OC(=O)C1(/C=C\C)/C=C/C	104360711	OYNOZYCJSZYBNV-SSKLLSMDSA-N	260.333	3.347	50	40	CGGB	
COC(=O)[C@@H](Cl)c1ccc(C(F)(F)F)cc1	50977862	GGQGJMSEBBENKX-QMMMGPOBSA-N	252.619	3.158	50	40	CGGB	
C[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Br	73654833	VTOXJZQSOWEJSQ-RKDXNWHRSA-N	278.190	3.027	50	40	CGGB	
IC[C@H]1CCc2ccccc2C1	71254635	GRNVNSSNONVUCZ-VIFPVBQESA-N	272.129	3.227	50	40	CGGB	
O=C(N/N=C1\CCCc2ccccc21)c1cccs1	84570	GBCBWIMBURGMRR-DTQAZKPQSA-N	270.357	3.219	50	40	CGGB	
COc1ccc(-c2nc(/C(C#N)=C(/C)N)cs2)cc1	11184098	PIRPPNOLTAGNHN-XFXZXTDPSA-N	271.345	3.032	50	40	CGGB	
[C-]#[N+][C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC	104899719	DXQABULWMCDHAN-KRWDZBQOSA-N	295.338	3.269	50	40	CGGB	
COc1ccc(CCC(=O)NN=C2CCCCCC2)cc1	63418610	ZUJZYEWLFQOMPM-UHFFFAOYSA-N	288.391	3.454	50	40	CGGB	
CC(/C=N\NC(=O)Cc1cccs1)=C\c1ccccc1	32576900	VBLPQSQNLKNCHD-ZSACJPJOSA-N	284.384	3.496	50	40	CGGB	
O=C(NNCc1ccccc1)Nc1ccc(Cl)cc1	6344258	ISJWFVSOAZBKSJ-UHFFFAOYSA-N	275.739	3.166	50	40	CGGB	
CC(C)=C1CC[C@H](C)C/C1=N/NC(=O)c1ccncc1	4727095	PILFNOXHJIGAJR-ZNZSVTJWSA-N	271.364	3.324	50	40	CGGB	
N#C/C(=C\[C@@H]1CC=CCC1)C(=O)NC1CCCCC1	1450791	HDSZMDHEQVDSCM-MBFWDRTGSA-N	258.365	3.242	50	40	CGGB	
C=CCNC(=O)/C(C#N)=C/c1cccc2ccccc12	3570455	YMCNHQMFHHPAQA-RVDMUPIBSA-N	262.312	3.049	50	40	CGGB	
O=C1O[C@@H](CCl)CN1c1cccc(C(F)(F)F)c1	8717013	YVKUNTZIOQQPAY-VIFPVBQESA-N	279.645	3.269	50	40	CGGB	
O=C(N/N=C/c1ccc(F)cc1)[C@H]1C[C@@H]1c1ccccc1	5126320	NCBTUQNFIUKSKN-PPDJXAKQSA-N	282.318	3.080	50	40	CGGB	
O=C(NN=C1CCCCC1)c1c[nH]c2ccccc12	5685499	HFNRONRFAYNXRV-UHFFFAOYSA-N	255.321	3.218	50	40	CGGB	
CCOP(=O)(/C=C\CBr)OCC	33364560	YTQMZWCJYREOLX-ALCCZGGFSA-N	257.064	3.161	50	40	CGGB	
ClCCN(CCCl)C[C@H]1CCCN2CCCC[C@@H]12	5631012	CKMVJJWPYVVOEX-KGLIPLIRSA-N	293.282	3.031	50	40	CGGB	biogenic
COC1CCC(/C(C#N)=C/[C@H]2CC[C@H]3OCO[C@@H]3C2)CC1	5328180	FPILGSFJWYMJQP-KGGJTUBMSA-N	291.391	3.183	50	40	CGGB	
C[C@@H](/C=N\NC(=O)c1ccc(F)cc1)c1ccccc1	5515401	NWJXCFLNZRLQKO-SJWFJVLYSA-N	270.307	3.345	50	40	CGGB	
CCO/C=C(\C#N)C(=O)Nc1cccc(C(F)(F)F)c1	2513604	YVLHUYWPRZOJMP-CMDGGOBGSA-N	284.237	3.088	50	40	CGGB	
CCCCCCCC(=O)NNC(=O)c1cccc(Cl)c1	100950174	OEJHRZVETDHMKX-UHFFFAOYSA-N	296.798	3.462	50	40	CGGB	
N#CS[C@H](c1ccccc1)c1nc2ccccc2[nH]c1=O	9046100	OLOKNKPBDYDKDH-OAHLLOKOSA-N	293.351	3.227	50	40	CGGB	
O=C(Cc1cccs1)N/N=C\c1c(F)cccc1Cl	12428371	ZBJCNLUNORQWNG-PXNMLYILSA-N	296.754	3.233	50	40	CGGB	
N#CC1=C(N)S[C@H](C(=O)c2ccccc2)[C@H]1c1ccco1	20624477	YDCSSCJPAFTYFD-HIFRSBDPSA-N	296.351	3.055	50	40	CGGB	
Nc1ccccc1P(c1ccccc1)c1ccccc1	100007829	WIJJGRVJLNMTCI-UHFFFAOYSA-N	277.307	3.027	50	40	CGGB	
ClCCOc1c(Cl)cc(Cl)c2c1OCCO2	2272357	OETUSXKPGIJDTO-UHFFFAOYSA-N	283.538	3.382	50	40	CGGB	
COC(=O)[C@@H](Br)C12CC3CC(CC(C3)C1)C2	3895016	NCLJXJRYQZAGGI-VBRVDACPSA-N	287.197	3.139	50	40	CGGB	
CCOC(=O)NN(C/C=C(\C)Cl)C/C=C(\C)Cl	1604011	VOBVNJBBCQSCRJ-NXZHAISVSA-N	281.183	3.235	50	40	CGGB	
CC[C@H](C)/C(C)=N/NC(=O)c1cccc2cccnc12	64366986	OPCYMZLGPVFLGL-MSXRGENMSA-N	269.348	3.387	50	40	CGGB	
O=C(N/N=C1/C[C@@H]2C=CC[C@@H]12)c1cc2ccccc2cc1O	5705154	NVTFUNRCYCKKNW-SZFSDLTGSA-N	292.338	3.227	50	40	CGGB	
Cc1occc1C(=O)N/N=C1/CCCc2ccccc21	32572706	WABMAQLFVCZLPQ-ICFOKQHNSA-N	268.316	3.058	50	40	CGGB	
O=C(N/N=C/c1ccc(N2CCCCC2)o1)c1ccccc1	219468	KELMTJCBRCNABZ-QGOAFFKASA-N	297.358	3.034	50	40	CGGB	
C=C(C)CSC1=C(C#N)[C@@H](c2ccsc2)CC(=O)N1	80903	JBMZOLKAGPGZGN-LLVKDONJSA-N	290.413	3.396	50	40	CGGB	
O=C(CCCC[C@@H]1CCSS1)N1CCSCC1	49213960	ADCSEMOQPOEWPY-LLVKDONJSA-N	291.507	3.276	50	40	CGGB	
OC[C@@H](Cl)[C@H]1CCCCCCCCCC[C@H]1O	5282850	GVUJCTTYUDBJOS-MGPQQGTHSA-N	262.821	3.478	50	40	CGGB	
CC(C)/C(=N\NC(=O)Cc1ccccc1)c1ccccc1	12574632	AJVMMHKDRRSLBS-CZIZESTLSA-N	280.371	3.406	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)o1	13736779	WUMHHYCKBKZTNP-FLIBITNWSA-N	297.270	3.042	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C/c1cccc(C(F)(F)F)c1	3616620	TUSHOTKAPAKKPA-IZZDOVSWSA-N	282.265	3.137	50	40	CGGB	
COc1ccc2ccc(OC)c(C=C(C#N)C#N)c2c1	4544211	OWOZCCMVGBLVME-UHFFFAOYSA-N	264.284	3.288	50	40	CGGB	
CC1(C)CC(=O)C/C(=N\NC(=O)[C@@H]2C[C@H]2c2ccccc2)C1	103347584	NJIUMOBBPJKDDT-MVNPWANASA-N	298.386	3.042	50	40	CGGB	
CC(C)(C)C(=O)NN=c1c2ccccc2[nH]c2ccccc12	4015366	JFYJSNQUQVRSNW-UHFFFAOYSA-N	293.370	3.299	50	40	CGGB	
Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1-c1ccc(F)cc1	3335968	OJJSWUVTVPCQPG-MDWZMJQESA-N	284.290	3.225	50	40	CGGB	
CN(C)c1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1	13736728	DDQVMQBXGUMBNE-QINSGFPZSA-N	297.402	3.108	50	40	CGGB	
N#CC(C#N)=C1NC(c2ccc(Cl)cc2)=CS1	104010918	VKFJCQSKQVQZSM-UHFFFAOYSA-N	259.721	3.234	50	40	CGGB	
C/C(=C\C(=O)c1ccc(C)cc1)NNC(=O)c1ccccc1	59366642	ZGMSABHWRNYSGD-WYMLVPIESA-N	294.354	3.016	50	40	CGGB	
COc1ccc(C/C(C)=N/NC(=O)c2cccs2)cc1	4614638	GBAFNNKIOYQTCK-LFIBNONCSA-N	288.372	3.105	50	40	CGGB	
COc1ccc2cc(CBr)cnc2c1	72226747	HLTPOMSSQCCDAT-UHFFFAOYSA-N	252.111	3.138	50	40	CGGB	
O=C1O[C@@H](Br)c2ccc(C(F)(F)F)cc21	149112029	MKXCKQFOUUFTPB-SSDOTTSWSA-N	281.027	3.269	50	40	CGGB	
O=C(NN=C1CCCCC1)c1ccc(Br)o1	4109724	LRJKNZDGPHKQLA-UHFFFAOYSA-N	285.141	3.092	50	40	CGGB	
N#C/C(=C/c1ccc([N+](=O)[O-])o1)c1ccccc1F	35302816	HAOGDEHHIHPANB-CLFYSBASSA-N	258.208	3.391	50	40	CGGB	
CO[P@](=O)(F)OC1CC(C)(C)N([O])C(C)(C)C1	205138575	DHXMDYMRGVNYRH-QGZVFWFLSA-N	268.245	3.094	50	40	CGGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(C)o2)c1	5215092	FLVILDOCBMKHNL-LCYFTJDESA-N	266.300	3.442	50	40	CGGB	
COc1ccc(/C(=C/C=C(C#N)C#N)N2CCCCC2)cc1	16215767	PGBMXWLMADPFAM-ZDLGFXPLSA-N	293.370	3.496	50	40	CGGB	
O=C(N/N=C\c1ccc(Cl)cc1Cl)c1ccccn1	19849618	OHBRZOCLOVUZMC-IUXPMGMMSA-N	294.141	3.152	50	40	CGGB	
COc1ccc(C(=O)N/N=C2\CCCC[C@H]2CCC#N)cc1	5359160	NZRSQMAZVXUYGL-NIGUIEARSA-N	299.374	3.275	50	40	CGGB	
C[C@@H](Cl)C(=O)c1cccc(OC(F)(F)F)c1	309158312	WKOZWHWBAFPJJK-ZCFIWIBFSA-N	252.619	3.395	50	40	CGGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccco1	96482323	FHXFUWDPRZPNHB-XFXZXTDPSA-N	252.273	3.134	50	40	CGGB	
COc1ccc(OC)c(C(=O)CCCCCl)c1	141685001	NZYWJVKCYZZZCZ-UHFFFAOYSA-N	256.729	3.296	50	40	CGGB	
CC(C)/C(=N\NC(=O)COc1ccccc1)c1ccccc1	13576988	YFWUCGBQTQVXIL-CZIZESTLSA-N	296.370	3.242	50	40	CGGB	
Cc1nn(-c2ccccc2)c2c1C(Cl)=C(C=O)CC2	3102243	FRKGXVBAJFFEMY-UHFFFAOYSA-N	272.735	3.276	50	40	CGGB	
C[C@H](Oc1ccc(OC(F)(F)F)cc1)C(=O)Cl	20286616	CPUDXGPCMBXLGJ-LURJTMIESA-N	268.618	3.118	50	40	CGGB	
O=C(NN=C1CCCCCC1)c1ccc(Br)o1	4109706	LTGPLPDAYODTGM-UHFFFAOYSA-N	299.168	3.482	50	40	CGGB	
Cc1ccc(C2=NN(C(=O)CCl)[C@@H](c3ccco3)C2)o1	4204664	YRKAJCPZVCIZEW-LLVKDONJSA-N	292.722	3.098	50	40	CGGB	
CC[C@H](C)Oc1ccccc1/C=N\NC(=O)c1ccco1	408605653	YMLCLUQCOJMCPJ-UEMWTREESA-N	286.331	3.221	50	40	CGGB	
COC(=O)COc1ccc(/C=C(/C#N)c2ccccc2)cc1	409360885	GASUILRYBMWNPW-WJDWOHSUSA-N	293.322	3.303	50	40	CGGB	
COc1ccc(N2CCCCC2)c(NC(=O)[C@H](C)Cl)c1	34776729	ALVKFASUQOJBQK-NSHDSACASA-N	296.798	3.251	50	40	CGGB	
CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)Cl)CC1	40544828	ACNAUNSRNWNRHU-UHFFFAOYSA-N	282.727	3.210	50	40	CGGB	
COc1c(CBr)ccc(F)c1Br	258833842	MHBBFBBJHOCROL-UHFFFAOYSA-N	297.949	3.492	50	40	CGGB	
CCO[Si](/C=C\c1cccc2c1CC2)(OCC)OCC	604938070	JWQASAHUJNDOAE-SEYXRHQNSA-N	292.451	3.386	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1[C@H]2CCCC[C@]21C)c1ccccc1	101692017	DKRWRDYTHLLZCM-LNCVJWDTSA-N	270.376	3.353	50	40	CGGB	
COc1ccc(C(=O)Cl)cc1OC1CCCC1	2563869	OWWHXPWJCDTADU-UHFFFAOYSA-N	254.713	3.396	50	40	CGGB	
C/C(=N\NC(=O)NC1CCCCC1)c1c(F)cccc1F	5446553	LEVRZXARQYPITK-VXLYETTFSA-N	295.333	3.321	50	40	CGGB	
N#CSc1cc(Cc2ccccc2)cc(CO)c1O	30714691	TUGGJHRIJLXTCE-UHFFFAOYSA-N	271.341	3.048	50	40	CGGB	
COC(=O)c1cccc(C(=O)CCCCCl)c1	575362285	DUQVNNXSLAMDJE-UHFFFAOYSA-N	254.713	3.065	50	40	CGGB	
C[C@H](Cl)C(=O)Oc1ccc(C(=O)[C@H](C)Cl)cc1	100594821	DBJYBOKKDJHCNM-YUMQZZPRSA-N	275.131	3.029	50	40	CGGB	in-vitro
N#CC1=C(NC(N)=O)c2ccccc2CC12CCCCC2	20726206	RMIVQCFDZLECTF-UHFFFAOYSA-N	281.359	3.096	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccc(C)o2)c(Cl)c1	4827415	OIZSAYQVJLUAOH-LZYBPNLTSA-N	276.723	3.314	50	40	CGGB	
N#C/C(=C\c1ccc(O)cc1)c1nc(O)c2ccccc2n1	22748318	YQZGGQPHQQCJCW-FMIVXFBMSA-N	289.294	3.105	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C)o1	408791279	VOZLUROCGOPXDR-FMIVXFBMSA-N	282.299	3.142	50	40	CGGB	
CC[C@H](Cl)C(=O)c1ccc(OCCN2CCCC2)cc1	575359015	MRQDIXCYKGQHJC-HNNXBMFYSA-N	295.810	3.361	50	40	CGGB	
O=C(N/N=C/c1ccc(OCc2ccccc2)cc1)C1CC1	565062	VZTQCEJTTDPCRQ-XDHOZWIPSA-N	294.354	3.126	50	40	CGGB	
C[C@H]1CCC/C(=N/NC(=O)c2ccc(Br)o2)C1	993930	PBONJHKGIUSAAV-DAPVSWSBSA-N	299.168	3.338	50	40	CGGB	
CC[C@H](C)/C(=C/C#N)NCCCN/C(=C/C#N)[C@H](C)CC	104236435	BGPSEAKFJVTHAL-SFNCTXHKSA-N	288.439	3.463	50	40	CGGB	
Cc1csc(/C(C#N)=C/c2ccccc2C(=O)O)n1	6925360	DRWPQTBTPQUBKP-IZZDOVSWSA-N	270.313	3.214	50	40	CGGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccc[nH]2)c1C	15934547	SLZZVWDMVBCWCB-UKTHLTGXSA-N	265.316	3.177	50	40	CGGB	
C[C@@H](C#N)CSc1ccccc1NC(=O)CCl	60276679	BSGWPQPEFQOTTJ-VIFPVBQESA-N	268.769	3.116	50	40	CGGB	in-vitro
Cc1ccc(C(=O)N/N=C(/c2ccccc2)C(C)C)o1	6278866	SLWPBYMDZYZAKG-BMRADRMJSA-N	270.332	3.378	50	40	CGGB	
Fc1cc(OCC(F)F)ccc1CBr	404016553	RRVYUQKWSHVVNU-UHFFFAOYSA-N	269.060	3.365	50	40	CGGB	
C[C@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C\c1ccccc1	33575790	NMGGJUZRPGJWDL-YEHMDLFLSA-N	268.360	3.288	50	40	CGGB	
O=C(O)[C@H](CCCBr)c1ccccc1	2048637	XAXHEFYWZJCOLL-SNVBAGLBSA-N	257.127	3.030	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)COc2ccc(C)c(C)c2)cc1	8182777	SDWMLKWTWRVVHH-YBFXNURJSA-N	296.370	3.141	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)[C@@H]2C[C@@H]2c2ccccc2)s1	5342889	CEPUGCPSSYIKGY-SBSYXSKNSA-N	284.384	3.310	50	40	CGGB	
CCCOc1cc(Cl)c(C(=O)Cl)cc1[N+](=O)[O-]	225726548	IDUPJBAALWXJST-UHFFFAOYSA-N	278.091	3.416	50	40	CGGB	
CC[C@@H](Br)C(=O)N(CC)Cc1ccccc1	45796273	HYDMJOJRVVQTMI-GFCCVEGCSA-N	284.197	3.209	50	40	CGGB	
Cc1cc(C)c(C)c(/C=N/NC(=O)c2cccnc2)c1C	2750773	LYCYHRCKZAYWLM-VXLYETTFSA-N	281.359	3.079	50	40	CGGB	
O=C(CCl)N(Cc1cccc(C(F)(F)F)c1)C1CC1	79420812	OOBBADKQJSAIKN-UHFFFAOYSA-N	291.700	3.435	50	40	CGGB	
CC1=C[C@]2(Nc3cc(C(C)(C)C)ccc3O2)C(C#N)=C(N)O1	40546358	GMTUFGBMOZKUFK-QGZVFWFLSA-N	297.358	3.113	50	40	CGGB	
N#C/C(=C1\C=C/C(=N\O)C=C1Cl)c1ccccc1	104257785	OHOZMZDVRMWXNP-RYYMYDIESA-N	256.692	3.486	50	40	CGGB	
C[C@H](Br)CC(F)(F)Br	63148395	DYWJVIZPXZXUML-VKHMYHEASA-N	251.896	3.148	50	40	CGGB	in-vitro
Cc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@@H]2C)o1	5069470	WXSNIXZSJPSWLS-QQOCCKOMSA-N	272.348	3.190	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@H]2C)o1	5069473	WXSNIXZSJPSWLS-KXPSEFJGSA-N	272.348	3.190	50	40	CGGB	
Cc1ccc(S[C@H](C)C(=O)N/N=C/c2cccnc2)cc1	409120471	WCORLRVCTFIBGE-VBEHJTROSA-N	299.399	3.021	50	40	CGGB	
CCn1c(C)nc2cc(C(=O)NN=C3CCCCC3)ccc21	6319826	CQVCCKJPUQIYAO-UHFFFAOYSA-N	298.390	3.415	50	40	CGGB	
C[C@@H]1C[C@@H](Br)CCN1C(=O)OC(C)(C)C	73656977	DSZDIMCIQZSYOF-BDAKNGLRSA-N	278.190	3.169	50	40	CGGB	
Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])o1	252497162	QACMHQOZPYYMAR-DHZHZOJOSA-N	297.270	3.042	50	40	CGGB	
CNC(=O)/C(C#N)=C\c1cc(C)n(-c2cccc(C)c2)c1C	5740577	NKJFJBXAMAJKLE-YBEGLDIGSA-N	293.370	3.056	50	40	CGGB	
C/C(=N/NC(=O)c1cccnc1)c1ccc2ccccc2c1	13688553	WGVCGZCGKBSQSD-MOSHPQCFSA-N	289.338	3.389	50	40	CGGB	
O=C(F)c1c(F)c(F)c(C(F)(F)F)c(F)c1F	2556411	JJBMRTJSVRGLED-UHFFFAOYSA-N	264.071	3.372	50	40	CGGB	
Cc1ccc(N(C)/C=C(\C#N)C(=O)Nc2ccccc2)cc1	57414064	FBEGRSXSXSFJOC-FYWRMAATSA-N	291.354	3.477	50	40	CGGB	
O=C(N/N=C/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1	3573032	BKKKPEHMYIZIAM-MKILNOHCSA-N	295.298	3.024	50	40	CGGB	
Cc1ccc(/C=C/C(=O)N/N=C\c2cccs2)cc1	409061929	KCWJUNAQGZKCCJ-UVBRKHIMSA-N	270.357	3.220	50	40	CGGB	
N#C/C(=C/c1ccccn1)c1ccccc1[N+](=O)[O-]	9367966	AKUHXOCCLTZMIJ-LUAWRHEFSA-N	251.245	3.054	50	40	CGGB	
Cc1cc(C=C(C#N)C#N)c(C)n1CC(F)(F)F	1462560	KZBUSCZECZGSDL-UHFFFAOYSA-N	253.227	3.098	50	40	CGGB	
CC(C)(C)c1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1	2758965	AGVTZVWYIIGCFR-JLHYYAGUSA-N	268.360	3.170	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1[nH]c2ccccc2c1Cl	5100091	IZHKQTIPKKBEGI-CLFYSBASSA-N	274.707	3.291	50	40	CGGB	
N#C/C(=C/c1ccccc1)S(=O)(=O)c1ccc(F)cc1	82077499	MQURDSWYJUJRAO-GDNBJRDFSA-N	287.315	3.164	50	40	CGGB	
N#C/C(=C\c1cccc2ccccc12)C(=O)N1CCCC1	16437840	OACIAERLGCNSDK-FOWTUZBSSA-N	276.339	3.369	50	40	CGGB	
O=C(Nc1ccc(F)cc1)[C@H](Cl)C(=O)c1ccccc1	100746125	AQOMSVNPCBLHSN-CYBMUJFWSA-N	291.709	3.255	50	40	CGGB	
CC[C@@H](Br)C(=O)c1ccnc(Cl)c1	199751736	VMMFWDORHWGKAE-SSDOTTSWSA-N	262.534	3.091	50	40	CGGB	
O=C(NNC(=O)C1CCCCC1)Nc1ccc(Cl)cc1	358529	CEQWSHPEVRXLDG-UHFFFAOYSA-N	295.770	3.073	50	40	CGGB	
O=[N+]([O-])[C@@H](Cl)[C@H](Cl)c1ccc(Cl)cc1	1691503	GQPCTFIMQOYHFL-HTQZYQBOSA-N	254.500	3.462	50	40	CGGB	
CCCOc1ccccc1/C=N/NC(=O)c1ccccc1	1880690	REKIXFCQRMHMSH-QGOAFFKASA-N	282.343	3.239	50	40	CGGB	
O=C(CCl)NCC[C@H](c1ccc(F)cc1)c1ccco1	552084	TUHNXSPZHLKALX-CYBMUJFWSA-N	295.741	3.296	50	40	CGGB	
CCSC1=C(C#N)[C@@H](c2sccc2C)CC(=O)N1	1243749	LVXKJVDAKRRSPA-VIFPVBQESA-N	278.402	3.148	50	40	CGGB	
O=C(CCl)N(Cc1c(F)cccc1Cl)C1CC1	32122264	AAABISHLJDWLTC-UHFFFAOYSA-N	276.138	3.209	50	40	CGGB	
COc1ccc(CBr)cc1OC(F)(F)F	91252045	DGEYBNDTSCJDTI-UHFFFAOYSA-N	285.059	3.489	50	40	CGGB	
Cc1ccsc1/C=N/NC(=O)CCc1ccccc1	580862	QBBLZJNSGDNUIU-LFIBNONCSA-N	272.373	3.139	50	40	CGGB	
CC1=C(C#N)C(c2c[nH]c3ccccc23)C(C#N)=C(C)N1	19419644	LGYLJTGWMDIXDR-UHFFFAOYSA-N	274.327	3.450	50	40	CGGB	
Cc1cc(C=O)c(C)n1-c1ccc(OC(=O)CCl)cc1	8702869	DJFWKQJUMMKJOI-UHFFFAOYSA-N	291.734	3.051	50	40	CGGB	
NNC(=O)c1ccc(COc2cccc3ccccc23)cc1	549393	WMGAPIPYCFIIMD-UHFFFAOYSA-N	292.338	3.022	50	40	CGGB	
Cn1cc(C(=O)N/N=C/c2ccccc2F)c2ccccc21	1308634	DCLFQLHTFJFZRM-VXLYETTFSA-N	295.317	3.081	50	40	CGGB	
C[C@H](Cl)C(=O)c1ccc(OC(F)(F)F)cc1	308953637	WDRINJFJBHGDEZ-LURJTMIESA-N	252.619	3.395	50	40	CGGB	
O=C(CBr)c1ccc(Cl)c(Cl)c1O	70453994	UWLSHEXJTLHZNE-UHFFFAOYSA-N	283.936	3.277	50	40	CGGB	
CCCCCCOC(=O)/C(C#N)=C\c1ccc(O)cc1	19075459	AQPXBGIHMAEBDB-KAMYIIQDSA-N	273.332	3.423	50	40	CGGB	
CNc1ccccc1[C@@H]1CC[C@H](Cl)C[C@@H]1C=O	71603244	UPGQKPRQSWVTIL-GRYCIOLGSA-N	251.757	3.418	50	40	CGGB	
COc1cc2ccccc2cc1C(=O)N/N=C/c1ccco1	6736001	XFRMWIFYEQSWJD-WOJGMQOQSA-N	294.310	3.205	50	40	CGGB	
CC(C)Oc1ccc(/C=C(\C#N)C(=O)NC2CCCC2)cc1	6828082	LBUQPBIXPXLKIT-RVDMUPIBSA-N	298.386	3.440	50	40	CGGB	
COc1cc(Cl)c(C)cc1NC(=O)[C@@H](C)Cl	9738429	HGOAHJZPRGLRJS-SSDOTTSWSA-N	262.136	3.223	50	40	CGGB	
O=C(Cl)[C@@H]1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1	45952579	SIOLWCNJNAEYTG-ZCFIWIBFSA-N	292.549	3.112	50	40	CGGB	
CCO[Si](/C=C/c1ccc2c(c1)CC2)(OCC)OCC	196852188	ACGHDHBFJDZRFF-VAWYXSNFSA-N	292.451	3.386	50	40	CGGB	
CC(C)(CCl)CN[C@@H]1CCN(c2ccccc2)C1	95450156	WGJHAURPGPAFHZ-CYBMUJFWSA-N	266.816	3.120	50	40	CGGB	
FC(F)(F)[C@H]1CC[C@@H](I)C1	256050329	DQNJZRXZYQXECL-CRCLSJGQSA-N	264.028	3.152	50	40	CGGB	
CC(=O)N/N=C/c1c2ccccc2cc2ccccc12	5283455	BXMBQHVSZAFMNC-WOJGMQOQSA-N	262.312	3.463	50	40	CGGB	
O=C1c2cc(Cl)ccc2CC[C@H]1Br	19727159	XIRKKYRDOMRHSE-SECBINFHSA-N	259.530	3.232	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@H]2C=C[C@H]1C2)c1ccc(Cl)cc1	100956344	KXFFMUXKERWHAO-REDVYWQISA-N	274.751	3.268	50	40	CGGB	
N#C/C(=C1/C=C/C(=N\O)C(Cl)=C1)c1ccccc1	101871583	PUGDLVPAXCLGPY-MUIYJVFTSA-N	256.692	3.486	50	40	CGGB	
COC(=O)c1ccc(-c2ccc(C=C(C#N)C#N)o2)cc1	5244386	FQMXUMFSAXVMGB-UHFFFAOYSA-N	278.267	3.164	50	40	CGGB	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSC#N	5603349	FDGPAKWUGILGAQ-GRYCIOLGSA-N	255.383	3.205	50	40	CGGB	
O=C(CCl)N[C@@H](c1ccccc1)c1cccs1	8183797	KQMOGKJRTUJKAG-ZDUSSCGKSA-N	265.765	3.193	50	40	CGGB	
C[C@@H](Br)c1ccc(N2CCCC2=O)cc1	96515854	LUYNOBSNMFOFPA-SECBINFHSA-N	268.154	3.269	50	40	CGGB	
O=C(N/N=C\c1ccc(-c2ccccc2)o1)c1cccnc1	4544225	SRSSYZZREJPMPZ-UNOMPAQXSA-N	291.310	3.106	50	40	CGGB	
COc1cc(CCl)c(OC)cc1Br	3434763	ZGTYJTIRVMKQPE-UHFFFAOYSA-N	265.534	3.205	50	40	CGGB	
C[C@@H]1CCC/C(=N/NC(=O)c2ccc(Br)o2)C1	993932	PBONJHKGIUSAAV-IDMFDRNVSA-N	299.168	3.338	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1N)c1ccc(C)cc1C	408587871	HOYLFORBLHIHSN-CPNJWEJPSA-N	281.359	3.040	50	40	CGGB	
O=C(CBr)Nc1c(Cl)cccc1Cl	70159724	ONXFMNDUDDOUGJ-UHFFFAOYSA-N	282.952	3.327	50	40	CGGB	
C#CC[C@@](O)(CC(C)C)[C@H](Br)C(C)C	238163654	PTDCMECLSGWDBH-VXGBXAGGSA-N	261.203	3.206	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)C(C)(C)C	5288773	JIGWWRIHXUHLDE-GRSAQOKDSA-N	258.365	3.328	50	40	CGGB	
Fc1ccc(OC(F)F)cc1CBr	38530024	IYQMYENSWWJQAE-UHFFFAOYSA-N	255.033	3.322	50	40	CGGB	
CCCc1ccc(/C(CC#N)=N/NC(=O)OCC)cc1	6077647	ACFANGZETADXOF-SAPNQHFASA-N	273.336	3.003	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)Cc2ccc(Cl)cc2)s1	14003022	XLOLSRZLSAYBSR-CXUHLZMHSA-N	292.791	3.403	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1cccc(O)c1	5892925	HTONCCQQHBTQJD-LJNFXEMMSA-N	294.354	3.036	50	40	CGGB	
O=C(Cl)COc1ccccc1Cc1ccccc1	40538116	SMHZJYUYBSGTHI-UHFFFAOYSA-N	260.720	3.422	50	40	CGGB	
O=C(CBr)c1cccc(Cl)c1F	84193590	PZRVUBXKXBNQAM-UHFFFAOYSA-N	251.482	3.057	50	40	CGGB	
C[C@@H](Cl)/C=C/CSN1C(=O)c2ccccc2C1=O	3022354	NMHYNBRMGFCAEJ-XNPJLODASA-N	281.764	3.114	50	40	CGGB	
Cc1nc2c([nH]1)OC(N)=C(C#N)[C@H]2c1ccc(C(C)C)cc1	5687104	YZCIBTHNEHWHSB-CQSZACIVSA-N	294.358	3.060	50	40	CGGB	
C[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1cccs1	16990372	VIWXNMVNVMMHTM-LRCGAWCSSA-N	262.378	3.025	50	40	CGGB	
C/C(=N\NC(=O)C1CCCCC1)[C@H]1C[C@H]2CC[C@@H]1C2	5381477	XMHDXPAASTZEML-SFBWZUMESA-N	262.397	3.495	50	40	CGGB	
COc1ccccc1C(=O)N/N=C(/c1ccccc1)C(C)C	5383977	SNFQCSTWIDHHMI-HTXNQAPBSA-N	296.370	3.485	50	40	CGGB	
O=C(N/N=C/c1cccc(F)c1)c1ccc(Cl)cc1	1754185	VLZBSNKTWGNOPQ-RQZCQDPDSA-N	276.698	3.243	50	40	CGGB	
CC12[C@@H]3CC(C[C@H]31)[C@@]2(C)CI	100645072	RJDHYCCOLQYKMF-KMWRWULUSA-N	262.134	3.104	50	40	CGGB	
C/C(=N\NC(=O)COc1ccc(Cl)cc1)C(C)(C)C	5620855	LSMBCUYBXLQNSL-MHWRWJLKSA-N	282.771	3.257	50	40	CGGB	
N#CC1(CCCI)CCCC1	1613312	LGYHMAXPHMSGPI-UHFFFAOYSA-N	263.122	3.286	50	40	CGGB	
O=C(O)C12C[C@@H]3C[C@H](CC(CBr)(C3)C1)C2	100124065	SQQIKWVDOVKLTI-WWAQEKKBSA-N	273.170	3.053	50	40	CGGB	
C[C@H](Br)C(=O)c1ccc(OC(F)F)cc1	3268016	HOLWNEDFOPNMTE-LURJTMIESA-N	279.080	3.254	50	40	CGGB	
C/C(=N/NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc(F)cc1	13325302	DFDBIXCFGJMKRG-SYHQVDNTSA-N	296.345	3.470	50	40	CGGB	
O=C(N/N=C/c1ccc(F)cc1)[C@@H]1C[C@H]1c1ccccc1	5126321	NCBTUQNFIUKSKN-PZRWJEIXSA-N	282.318	3.080	50	40	CGGB	
N#C/C(=C\c1ccc(-c2ccccc2F)o1)C(N)=S	4538962	IRQBADIZADHZOY-VQHVLOKHSA-N	272.304	3.279	50	40	CGGB	
O=C(CCl)Nc1nc(-c2c[nH]c3ccccc23)cs1	9791065	PEWBVMVLKSBTKF-UHFFFAOYSA-N	291.763	3.469	50	40	CGGB	
O=C(N/N=C\c1cccc(Cl)c1)c1ccc(F)cc1	30822052	WYNIWZGPUDILHQ-MFOYZWKCSA-N	276.698	3.243	50	40	CGGB	
CS(=O)(=O)/C(C#N)=C\c1cccc(Oc2ccccc2)c1	72427647	UPEJNOATYYBOIN-WJDWOHSUSA-N	299.351	3.388	50	40	CGGB	
O=C(Cl)[C@@H]1CC(=O)N(c2ccc(-c3ccccc3)cc2)C1	45954005	BUJKLBVGHQVXGW-CQSZACIVSA-N	299.757	3.472	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2c(C)n(C)c3ccccc23)o1	573537	VFKWNWWVNZABIP-VCHYOVAHSA-N	295.342	3.152	50	40	CGGB	
O=C(NCCCl)Nc1c(Cl)cccc1Cl	1614931	VMCYQDQNJHROKG-UHFFFAOYSA-N	267.543	3.354	50	40	CGGB	
CCCc1ccc(/C=N/NC(=O)c2ccccc2C)o1	9202620	NQISSRYPWSCQKF-GZTJUZNOSA-N	270.332	3.304	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1[C@H]2CCCC[C@]12C)c1cccs1	100302556	VZCUVFYTBJAADC-LUGRQFGJSA-N	276.405	3.415	50	40	CGGB	
COc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1F	3220582	RJLMBUIKNQXFLB-JLHYYAGUSA-N	296.301	3.380	50	40	CGGB	
C=C(C)[C@H](O)[C@H](Cl)c1c(OC)ccc2ccc(=O)oc12	5158326	HROGOCUMIJWOHN-KGLIPLIRSA-N	294.734	3.019	50	40	CGGB	biogenic
C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1ccc(F)cc1	4713957	PLNHOFFELUQTMF-RGVLZGJSSA-N	295.317	3.461	50	40	CGGB	
Cc1cc(/C=C(/C#N)C(=O)N(C)C)c(C)n1-c1ccccc1	408777761	IAXPKMWGPDNKMX-WJDWOHSUSA-N	293.370	3.089	50	40	CGGB	
CC(/C=C/c1ccc(Cl)c(Cl)c1)=N\NC(N)=O	16942386	XLHPPBNDRULZEK-AKTTYKSPSA-N	272.135	3.051	50	40	CGGB	
CC(C)COC(=O)/C(C#N)=C\C=C\c1ccccc1	19908358	NLCOIBZBIJHMEO-ZLRVCTSNSA-N	255.317	3.349	50	40	CGGB	
COC(=O)[C@@H](Cl)c1cccc(Cl)c1Cl	50977692	NKNAHSMAOKVDDU-QMMMGPOBSA-N	253.512	3.446	50	40	CGGB	in-vitro
CC(C)(C)CC(=O)Oc1ccc(C=C(C#N)C#N)cc1	151737	CLGJCPCETVUSON-UHFFFAOYSA-N	268.316	3.459	50	40	CGGB	
Cc1nc2ccccn2c1C(=O)NN=C1CCCCCCC1	6210475	DVNARHUKHIVODI-UHFFFAOYSA-N	298.390	3.473	50	40	CGGB	
C[C@@H](Cl)CNC(=O)Nc1cccc2c1CCCC2	6443050	OCMOBCZPWWOYAC-SNVBAGLBSA-N	266.772	3.314	50	40	CGGB	
N#CCc1ccccc1CN(CCCl)CCCl	100932236	OLASGIPMEIDXMZ-UHFFFAOYSA-N	271.191	3.032	50	40	CGGB	
O=C(OCc1ccccc1)N1CC[C@@H](CBr)C1	79436597	ZLMUAHPVUGYWKX-LBPRGKRZSA-N	298.180	3.040	50	40	CGGB	
C[C@@H](NC(=O)/C(C#N)=C\c1ccc(O)cc1)c1ccccc1	35203342	WLQHNXJUMARPTH-YYTPVVGHSA-N	292.338	3.177	50	40	CGGB	
Oc1cc(CCl)nc(C2(COC3CCCCC3)CC2)n1	217795468	RVGDXXIUWHPOSE-UHFFFAOYSA-N	296.798	3.302	50	40	CGGB	
O=C(N/N=C/C(Cl)=C/c1ccccc1)c1ccccn1	72793	CMXHTEVXWDIRIQ-CGZFJWOTSA-N	285.734	3.077	50	40	CGGB	
N#C/C(=C\c1ccco1)C(=O)Nc1ccc(Cl)cc1	86315	CODCIORVRRSMEP-CSKARUKUSA-N	272.691	3.479	50	40	CGGB	
O=C(Nc1ccsc1C(=O)O)c1cccc(CCl)c1	159901	RCPNLJLUIPTOPI-UHFFFAOYSA-N	295.747	3.437	50	40	CGGB	
O=C(N/N=C/c1cccs1)c1ccccc1Cl	249486	NSECOGLGCLWITK-RIYZIHGNSA-N	264.737	3.165	50	40	CGGB	
O=C(N/N=C/c1cccc(F)c1)c1ccc2ccccc2n1	3371850	WQAPQARPWQQWHK-YBFXNURJSA-N	293.301	3.138	50	40	CGGB	
C[C@@H]1CCC/C(=N\NC(=O)c2cc(Cl)ccc2O)C1	5919802	DNYVPHRSQRTDJL-SYHTZJABSA-N	280.755	3.342	50	40	CGGB	
CC(C)(C)c1ccc(NC(=O)CCl)c([N+](=O)[O-])c1	4288440	NNHZALTZEADMIK-UHFFFAOYSA-N	270.716	3.070	50	40	CGGB	
COc1ccccc1/C=C(/C#N)C(=O)c1ccccc1	17212559	KZHSJEJCIOWDDR-PTNGSMBKSA-N	263.296	3.485	50	40	CGGB	
CCCCOc1ccc(/C=C(/C#N)C(=O)OCC)cc1	12410694	ULGKLOSUYRHDHM-KAMYIIQDSA-N	273.332	3.336	50	40	CGGB	
Cc1nc2ccccn2c1C(=O)NN=C1CCCCCC1	51847	MMKBPJOVAHUKSA-UHFFFAOYSA-N	284.363	3.083	50	40	CGGB	
O=C(NN=C1CCCCC1)[C@H]1C[C@H]1c1ccccc1	325123	LJLIJVFJIWSMTI-GJZGRUSLSA-N	256.349	3.226	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2ccccc2O)c(C)c1C	58928041	KAOIMUOQVNZEMN-VCHYOVAHSA-N	282.343	3.081	50	40	CGGB	
O=C(/C=C/c1ccco1)NNc1ccccc1C(F)(F)F	12814445	WXVNABVKWQTURF-BQYQJAHWSA-N	296.248	3.455	50	40	CGGB	
CC1CCN(c2ccc(NC(=O)CCl)cc2)CC1	8231224	QNSUVUAKBDVOLO-UHFFFAOYSA-N	266.772	3.100	50	40	CGGB	in-vitro
COc1cccc(N(CC(C)(C)C)C(=O)CCl)c1	199755806	DKVBJSPRZIKFDL-UHFFFAOYSA-N	269.772	3.313	50	40	CGGB	
CC[C@@H](I)CC(F)(F)F	98210377	SLQYRCNQSYACAP-SCSAIBSYSA-N	252.017	3.152	50	40	CGGB	
FC(F)(F)Oc1ccccc1C#CCBr	95633918	KWBCSJCVMGFXNI-UHFFFAOYSA-N	279.055	3.332	50	40	CGGB	
Fc1ccc(-n2nc(CCl)c3c2CCC3)cc1	39947444	VUAAAHVQNVXCOM-UHFFFAOYSA-N	250.704	3.239	50	40	CGGB	in-vitro
CCOC(=O)c1ccc(N(CCCl)CCCl)cc1	1701269	CLYFTZQFYMKQBZ-UHFFFAOYSA-N	290.190	3.147	50	40	CGGB	
Cc1ccc([C@H]2NC(=S)NC(C(C)(C)C)=C2C#N)cc1	409368815	NYDWKZHLQLSLTJ-CYBMUJFWSA-N	285.416	3.338	50	40	CGGB	
N#C/C(=C\c1cccc2ccccc12)C(=O)NC1CC1	7163933	FMDAPNOHAOOBTM-GXDHUFHOSA-N	262.312	3.025	50	40	CGGB	
COC(=O)c1ccc(-c2nc(C)c(CCl)o2)cc1	85347547	FSQOPNYKPJMHPC-UHFFFAOYSA-N	265.696	3.175	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1c(F)cc(F)cc1Br	36963463	UODHVANWHVSPIN-SCSAIBSYSA-N	298.514	3.293	50	40	CGGB	
C/C(=N/NC(=O)Cc1ccc(C)cc1)c1ccc(C)cc1	5968256	TXZGMWZAWLPFCZ-CYVLTUHYSA-N	280.371	3.386	50	40	CGGB	
CC(C)c1ccc(/C=C(\C#N)C(=O)N2CCCC2)cc1	16437897	XEHQZCFEGNAWFS-LFIBNONCSA-N	268.360	3.339	50	40	CGGB	
COc1cccc(C(=O)C(C#N)=C2Nc3ccccc3N2)c1	6187539	BJKYGIZHLZVCNH-UHFFFAOYSA-N	291.310	3.151	50	40	CGGB	
N#C/C(=C(/O)COc1ccccc1)c1nc2ccccc2[nH]1	102650080	ITVREURGMOVYCY-SSZFMOIBSA-N	291.310	3.435	50	40	CGGB	
C[C@H](c1cc2ccccc2o1)N(C)C(=O)CCl	37654114	OUDVMYURCVBALE-SECBINFHSA-N	251.713	3.191	50	40	CGGB	in-vitro
CCOc1cc(/C=C(\C#N)c2ccccn2)ccc1O	5560287	RTHARNSXBLPWQL-UKTHLTGXSA-N	266.300	3.250	50	40	CGGB	
Clc1ccc(Br)c(CBr)n1	66054996	GKTDJOOQGUUJEM-UHFFFAOYSA-N	285.366	3.392	50	40	CGGB	
COc1cc(/C=C(\C#N)C(=O)NC2CCCCC2)ccc1C	194518630	JDCZWHVHQSBNOB-XNTDXEJSSA-N	298.386	3.360	50	40	CGGB	
C[C@H](Br)c1ccc(N2CCCC2=O)cc1	96515853	LUYNOBSNMFOFPA-VIFPVBQESA-N	268.154	3.269	50	40	CGGB	
C[C@@H](I)CC(F)(F)C(F)(F)F	91251906	YRDACZYAYFEFJX-GSVOUGTGSA-N	287.997	3.398	50	40	CGGB	
CC(=O)Oc1cccc(C(=O)C(C)(C)CCl)c1	575361673	DHSGIRUOOLEOSH-UHFFFAOYSA-N	254.713	3.060	50	40	CGGB	
CCOC(=O)c1c(C)[nH]c(/C=C(\C#N)c2ccccn2)c1C	17473019	NQSLZIJRWVAPQI-UKTHLTGXSA-N	295.342	3.267	50	40	CGGB	
Cl[C@H](c1ccccc1)C1(Cl)C=c2ccccc2=C1	104135926	UGWIFWWMYDHGIS-OAHLLOKOSA-N	275.178	3.219	50	40	CGGB	
C[C@@H]1CCc2cccc(NC(=O)NCCCl)c21	5046574	FATMBAKSRGVTJA-SECBINFHSA-N	252.745	3.097	50	40	CGGB	
CCCCCC[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	2477898	STUXGHBBVDQONL-NSHDSACASA-N	274.364	3.304	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)Cc2ccccc2)cc1	5318317	QBEYESZAXBYPBS-XMHGGMMESA-N	280.371	3.332	50	40	CGGB	
CO[C@@H](C(=O)NN=C1CCCCCC1)c1ccccc1	75252758	KADYXNKPYQVSIK-OAHLLOKOSA-N	274.364	3.201	50	40	CGGB	
[C-]#[N+][C@H](CC(=O)OC)c1ccc(C(F)(F)F)cc1	95697904	XXKFFFFLIIZCOD-SNVBAGLBSA-N	257.211	3.229	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@H]2CC[C@H]1C2)c1cc(Cl)ccc1O	102408942	CGKRQBJNWZFUNJ-ALHRJSFTSA-N	292.766	3.197	50	40	CGGB	
CCOC(=O)C1=C(Cl)c2ccccc2N[C@H]1Cl	3015479	ULTYOQAEVQZOIO-LLVKDONJSA-N	272.131	3.190	50	40	CGGB	
CCCCC(=O)N/N=C/c1ccc(N(CC)CC)cc1	1704793	DGWONMGJEFZGHO-GHRIWEEISA-N	275.396	3.173	50	40	CGGB	
C/C(Cc1ccccc1)=N\NC(=O)c1cccc(C)c1O	17008803	LXSPESMOOIICMR-QGOAFFKASA-N	282.343	3.049	50	40	CGGB	
ClCc1noc(-c2ccccc2Br)n1	34956000	JOPNZOAIFNPJOM-UHFFFAOYSA-N	273.517	3.238	50	40	CGGB	
CCCCCC[C@H](CCl)OCCOCCOC	5418402	WWIMCOQCIINXQH-CYBMUJFWSA-N	266.809	3.244	50	40	CGGB	
CCN(CC)/C(=C(/C#N)C(=O)CCl)c1ccc(F)cc1	12504698	AWKRZCMCLZSGKG-SQFISAMPSA-N	294.757	3.210	50	40	CGGB	
O=C(CCl)N(Cc1ccccc1)Cc1ccccc1	1640867	OVWIRORWDCWBCF-UHFFFAOYSA-N	273.763	3.454	50	40	CGGB	
CO[C@H](C(=O)NN=C1CCCCCC1)c1ccccc1	75252756	KADYXNKPYQVSIK-HNNXBMFYSA-N	274.364	3.201	50	40	CGGB	
CC/C(Cc1ccccc1)=N\NC(=O)c1ccco1	83312564	YDHPOVGLSVOBLP-DTQAZKPQSA-N	256.305	3.018	50	40	CGGB	
CC(C)c1ccc(/C=N/NC(=O)c2cccc(O)c2)cc1	381272	ZBSZWKAGOQGYRP-WOJGMQOQSA-N	282.343	3.280	50	40	CGGB	
CC[C@@H](Br)C(=O)Nc1cnc2ccccc2c1	61488050	STTCRYCHOFNZDY-LLVKDONJSA-N	293.164	3.347	50	40	CGGB	
O=C(/C=C/c1ccc(Cl)cc1)N/N=C/c1ccco1	1098663	XSMFQHJQJFARKU-SDKHNTRVSA-N	274.707	3.097	50	40	CGGB	
CC(C)=NNC(=O)[C@@H](C)Sc1ccc(Cl)cc1	408732491	VTPRUMIQJZUFKU-SECBINFHSA-N	270.785	3.333	50	40	CGGB	
COc1cc(/C=C(/C#N)c2ccc3c(c2)OCO3)ccc1O	409360728	FQIQLSALYIBGQC-MLPAPPSSSA-N	295.294	3.194	50	40	CGGB	
O=C(N/N=C\c1c(F)cccc1Cl)c1ccc(F)cc1	4784626	UUYZONLCBSOLIE-LSCVHKIXSA-N	294.688	3.382	50	40	CGGB	
Oc1ccc(-c2nc(CBr)cs2)cc1	95635370	LLHPIBMFWMKMCH-UHFFFAOYSA-N	270.151	3.411	50	40	CGGB	
C/C(=N/NC(=O)c1ccc(Cl)cc1)C(C)(C)C	266409	PNXYLBYRPIORPU-DHDCSXOGSA-N	252.745	3.492	50	40	CGGB	
C[C@@H](Cl)C(=O)/C(C#N)=C1\Nc2ccccc2S1	100091965	CFNIYGZAEPSDHL-MEEZGBQKSA-N	264.737	3.136	50	40	CGGB	
CC1=CC[C@@]23CCCC[C@@]2(C1)[C@H](Cl)S(=O)(=O)C3	104285073	UQGLEFDMYZPYIK-JHJVBQTASA-N	274.813	3.267	50	40	CGGB	
O=C(N/N=C1/C[C@@H]2C=CC[C@H]12)c1cc2ccccc2cc1O	5705153	NVTFUNRCYCKKNW-LMPADWOJSA-N	292.338	3.227	50	40	CGGB	
COc1ccc(Br)cc1[C@H](Cl)C#N	45626749	MWTIDAIHVBOWRV-MRVPVSSYSA-N	260.518	3.261	50	40	CGGB	
CO[Si](C[Si](C)(C)C)(C[Si](C)(C)C)OC	195913749	WSBCVSVJXVVUFU-UHFFFAOYSA-N	264.590	3.476	50	40	CGGB	
COc1ccc(Cl)cc1C#CCBr	95631529	NMBHUXJWWMSEMB-UHFFFAOYSA-N	259.530	3.095	50	40	CGGB	
N#CC(NC(=O)[C@H]1C[C@@H]1c1ccccc1)=C(Cl)Cl	96346640	HOICVKVTGYWNTL-ZJUUUORDSA-N	281.142	3.077	50	40	CGGB	
FC(F)(F)[C@@H]1CC[C@@H](I)C1	256050330	DQNJZRXZYQXECL-RFZPGFLSSA-N	264.028	3.152	50	40	CGGB	
O=C(CCl)N1CCc2sccc2[C@@H]1c1ccccc1	62146606	ZHVMATQYQXBYRA-HNNXBMFYSA-N	291.803	3.461	50	40	CGGB	in-vitro
COc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)ccc1O	17023151	PTCJOUIYZWHSJX-JYRVWZFOSA-N	296.282	3.373	50	40	CGGB	
O=C(CCCl)Oc1c(Cl)cc(Cl)cc1[N+](=O)[O-]	1671051	GOBXCRTYZFPNKX-UHFFFAOYSA-N	298.509	3.436	50	40	CGGB	
CCCOc1ccc(/C=C(\C#N)C(=O)N2CCCC2)cc1	43079542	KJOKEZIKDJFHLC-NTCAYCPXSA-N	284.359	3.005	50	40	CGGB	
CCOc1cccc(NC(=O)/C(C#N)=C/c2cccnc2)c1	259469	CAGJFNRCIZAEAA-NTEUORMPSA-N	293.326	3.026	50	40	CGGB	
O=C(Nc1ccccc1F)Oc1ccc([N+](=O)[O-])cc1	1753709	YJSIGPWYDSPURW-UHFFFAOYSA-N	276.223	3.345	50	40	CGGB	
CCC/C=N/NC(=O)COc1cccc2ccccc12	5417260	PXDLOVOKPGDWCG-GZTJUZNOSA-N	270.332	3.121	50	40	CGGB	
COc1ccc([C@@H]2C(C#N)=C(N)OC3=C2CCCC3)cc1	227433	CMUQRIFKHJPOQO-INIZCTEOSA-N	282.343	3.331	50	40	CGGB	
CCOc1ccccc1C(=O)N/N=C(\C)c1ccccc1	175341	FQHGBWRGNFWTPM-QGOAFFKASA-N	282.343	3.239	50	40	CGGB	
O=C(Cc1cccc2ccccc12)NN=C1CCCC1	486797	DHUGPEFKKGEGTO-UHFFFAOYSA-N	266.344	3.429	50	40	CGGB	
CCn1c(C)cc(/C=N/NC(=O)c2ccc(F)cc2)c1C	4743004	IDHWVNSLIYSUSP-VCHYOVAHSA-N	287.338	3.028	50	40	CGGB	
N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1	13122767	LISLUXJODLGWGJ-VQHVLOKHSA-N	280.243	3.128	50	40	CGGB	aggregator
C[C@@H](Cl)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1	96029381	NCOHMLZWYQHBTM-LLVKDONJSA-N	287.746	3.483	50	40	CGGB	
COC(=O)[C@H](Br)c1ccc(C(F)(F)F)cc1	39271922	UZHYSRFTDJBAHL-MRVPVSSYSA-N	297.070	3.314	50	40	CGGB	
[C-]#[N+][C@@H](CCCC)S(=O)(=O)c1ccc(C)cc1	100247029	UJVOYIUYZNRPPZ-CYBMUJFWSA-N	251.351	3.204	50	40	CGGB	
N#C/C(=C\c1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	4069893	BOKVLWNWIBULFL-JLHYYAGUSA-N	293.282	3.140	50	40	CGGB	
CCCCn1c(C=C(C#N)C#N)nc2ccccc21	12411040	GSHPQPOYNXAPPR-UHFFFAOYSA-N	250.305	3.267	50	40	CGGB	
N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1ccccn1	5068139	GFYPGWYNUWMVPC-XYOKQWHBSA-N	251.245	3.054	50	40	CGGB	
COc1ccccc1C(=O)N/N=C(\C)c1ccc(C)c(C)c1	5618021	VACHVWYKTAOBEL-XMHGGMMESA-N	296.370	3.466	50	40	CGGB	
N#CC1=Cc2cc(Cl)cc(Br)c2OC1	2599370	GHFLRWHYKRVUGS-UHFFFAOYSA-N	270.513	3.402	50	40	CGGB	
C[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C\c1cccs1	102417240	YUIIKGPXOPHOPQ-IINBJESKSA-N	274.389	3.350	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1cccn1Cc1ccccc1	8618514	FGXHDUQCSVYHNZ-PTNGSMBKSA-N	280.327	3.006	50	40	CGGB	
ClCc1cc(Br)cc(CCl)n1	100256732	PQKWLELRXJSMBH-UHFFFAOYSA-N	254.942	3.322	50	40	CGGB	
C/C(N)=N\C(SC(C)(C)C)=C(/C#N)C(F)(F)F	13714647	TVVUPGQTFYOMJH-FPLPWBNLSA-N	265.304	3.193	50	40	CGGB	
O=C(N/N=C/[C@H]1CC=CCC1)c1ccc2ccccc2n1	6566171	PYRJFMYWYGWKOA-HTMJNSLASA-N	279.343	3.307	50	40	CGGB	
Cc1ccc(CC(=O)NN(C)c2ccccc2)c(C)c1	3156155	ZSVOZGBFQBYXQJ-UHFFFAOYSA-N	268.360	3.014	50	40	CGGB	biogenic
O=C(N/N=C\C=C\c1ccco1)c1cc2ccccc2o1	33934676	BGQGUIBMFAFIRN-HNUZQUNXSA-N	280.283	3.455	50	40	CGGB	
CC(C)(C)c1n[nH]cc1/C=C(\C#N)c1ccccn1	60528954	MDIATPJROVOOFN-DHZHZOJOSA-N	252.321	3.166	50	40	CGGB	
N#C/C(=C/c1ccc2c(c1)OCO2)c1nc2ccccc2[nH]1	12367930	OLEHBLSQRIAMFP-GHXNOFRVSA-N	289.294	3.356	50	40	CGGB	
Cc1ccc(S(=O)(=O)C2[C@@H]3CCC[C@H]2C3Cl)cc1	13137038	DWFLDKKKMBGQST-VTXSZYRJSA-N	284.808	3.175	50	40	CGGB	
CCOc1ccc(/C=C(\C#N)C(=O)Nc2cccnc2)cc1	1803225	ZJYDNOWTORZSIA-GXDHUFHOSA-N	293.326	3.026	50	40	CGGB	
C[C@H](Cl)C(=O)c1ccc(Br)c(F)c1	238423057	SWHYSXOMLBBTDP-YFKPBYRVSA-N	265.509	3.398	50	40	CGGB	
COc1ccc2ccccc2c1/C=C(\C#N)C(N)=S	46356	GPHOGLWLFOFOPL-DHZHZOJOSA-N	268.341	3.041	50	40	CGGB	
NNC(=O)c1cc2c3ccccc3ncc2c2ccccc12	1635679	DJNNKCIZIYKQJS-UHFFFAOYSA-N	287.322	3.145	50	40	CGGB	
[O-][n+]1c(CCl)nc2cccc3c2c1-c1ccccc1-3	1733290	VQZMIRSNULIHOF-UHFFFAOYSA-N	268.703	3.254	50	40	CGGB	
O=C(N/N=C/c1c[nH]c2ccccc12)C1[C@@H]2CCCC[C@@H]12	102587116	OULDITXIYNXNCL-IGUNNGOCSA-N	281.359	3.054	50	40	CGGB	
CC[C@H](C)C(=O)N/N=C(/c1ccc(F)cc1)C1CC1	44005976	KTIMCNSTCBECFZ-KDSBZSBUSA-N	262.328	3.102	50	40	CGGB	
O=C(NN=C1CCCC1)c1ccc2ccccc2c1O	16991403	NHZBPQRBBBXCMQ-UHFFFAOYSA-N	268.316	3.205	50	40	CGGB	
Cc1ccc(C)n1-c1ccc(OC(=O)CCl)cc1	4992696	NICFQWOOHHRUNR-UHFFFAOYSA-N	263.724	3.238	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2cccs2)c(Cl)c1	9190588	VVYSJJMQSSZUOF-OVCLIPMQSA-N	278.764	3.474	50	40	CGGB	
Clc1cccc(CI)c1	82880526	FKAPOYYRUVEGPE-UHFFFAOYSA-N	252.482	3.275	50	40	CGGB	
Cc1ccc(C)c(N/C=C/C(=C(C#N)C#N)N(C)C)c1	100924323	HIZWWVHRZFPZDU-BQYQJAHWSA-N	266.348	3.092	50	40	CGGB	
CCN(CCCl)CCOc1ccc(Cl)cc1	1702164	MDWMQJMWVQKEPH-UHFFFAOYSA-N	262.180	3.280	50	40	CGGB	
C[C@@H](Oc1ccc(OC(F)(F)F)cc1)C(=O)Cl	2513552	CPUDXGPCMBXLGJ-ZCFIWIBFSA-N	268.618	3.118	50	40	CGGB	
N#C/C(=C\c1ccc(F)c(F)c1)C(=O)NC1CCCCC1	3233952	KQLNFNXVOJLMBF-XYOKQWHBSA-N	290.313	3.321	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1[C@@H]2CCCC[C@@]21C)c1cccs1	4545748	VZCUVFYTBJAADC-RNWRGKAQSA-N	276.405	3.415	50	40	CGGB	
C[C@@H](Cl)C(=O)c1ccc(Br)s1	36172555	SMCVZLQQDVOIHH-SCSAIBSYSA-N	253.548	3.321	50	40	CGGB	
CC(C)c1ccc(C[C@@H](Br)C(=O)O)cc1	76409322	URGDITSDZDHOSK-LLVKDONJSA-N	271.154	3.201	50	40	CGGB	
CCOc1ccc(NC(=O)/C(C#N)=C\c2ccccn2)cc1	223165666	NMACRFRRGYASTI-QBFSEMIESA-N	293.326	3.026	50	40	CGGB	
C[C@H](/C=N\NC(=O)c1ccc(F)cc1)c1ccccc1	12363767	NWJXCFLNZRLQKO-OTWJJXBCSA-N	270.307	3.345	50	40	CGGB	
C[C@H](Cl)C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2	13608940	XFXVECPKVXXMER-SHLZFGTKSA-N	269.816	3.335	50	40	CGGB	
CCOC(=O)[C@@H](Br)Cc1ccccc1Cl	3178126	ZLCBQINNIQPBOF-VIFPVBQESA-N	291.572	3.209	50	40	CGGB	
O=C(NN=C1CCCCC1)[C@@H]1C[C@H]1c1ccccc1	325117	LJLIJVFJIWSMTI-LSDHHAIUSA-N	256.349	3.226	50	40	CGGB	
Cc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)O)c1C	2643790	VWXDPCYQVFSNTR-OQLLNIDSSA-N	280.327	3.394	50	40	CGGB	
COc1ccccc1C(=O)N/N=C/c1ccccc1Cl	1739012	OAFQNLRVQLRDHS-LICLKQGHSA-N	288.734	3.113	50	40	CGGB	
CC(=S)N/C=C(/C#N)c1nc2ccccc2s1	104304263	AKAWTXVMGNKRGB-CLFYSBASSA-N	259.359	3.098	50	40	CGGB	
O=C(CCl)Nc1c(C(=O)C2CC2)oc2ccccc12	2205924	XMIQQJOWZXNLDF-UHFFFAOYSA-N	277.707	3.203	50	40	CGGB	
C#CCOc1c(Br)cc(/C=C/C#N)cc1OC	33773380	OFKCTKXPLMGNGU-SNAWJCMRSA-N	292.132	3.006	50	40	CGGB	
O=C(CBr)c1cccc(-c2ccccc2)n1	95628543	HYUIBDOYMBWUDO-UHFFFAOYSA-N	276.133	3.326	50	40	CGGB	
C[C@@H]1CC[C@@H]2c3c(O)nc(CCl)nc3S[C@H]2C1	238808740	WVSFLXFOASPUSP-CSMHCCOUSA-N	270.785	3.299	50	40	CGGB	
CCOc1ccc(/C=N/NC(=O)Nc2ccccc2)cc1	317822	DJHAPWUHRSDCDF-SFQUDFHCSA-N	283.331	3.241	50	40	CGGB	
Cc1ccc(NC(=O)N(CCCl)N=O)cc1C	4995587	OEEFEUFHCZLOSL-UHFFFAOYSA-N	255.705	3.058	50	40	CGGB	
O=C(N/N=C/c1ccsc1)[C@@H]1C[C@H]1c1ccccc1	6340437	XAMKGLXIGZHCFO-SPUNDSLRSA-N	270.357	3.002	50	40	CGGB	
COc1cc(C)c(C(=O)[C@H](C)Br)cc1C	4988675	OFWUBMOUIVHXFE-VIFPVBQESA-N	271.154	3.278	50	40	CGGB	
CCC[C@H]1[C@@H]2C[C@H](C)CC=C2C(C#N)=C(N)C1(C#N)C#N	34897474	UZVWCYJDXOXVAJ-KYOSRNDESA-N	280.375	3.159	50	40	CGGB	
O=C(N/N=C\c1ccc(F)cc1)c1ccccc1Cl	30719001	ZHHJPGDHCPZCJQ-MFOYZWKCSA-N	276.698	3.243	50	40	CGGB	
C[C@H](Br)C(=O)Nc1nc2ccccc2s1	72191439	RZPANBGHHYTSJL-LURJTMIESA-N	285.166	3.018	50	40	CGGB	
CC(C)[C@H](NC(=O)OC(C)(C)C)c1noc(CCl)n1	70453693	ZAKDEBKSBVRCTJ-VIFPVBQESA-N	289.763	3.030	50	40	CGGB	
O=C(O)[C@@H](Cl)Cc1ccc(Cl)cc1Cl	165198	PYZLKXIREHHSRN-QMMMGPOBSA-N	253.512	3.228	50	40	CGGB	
N#C/C(=C\c1ccc(F)cc1)C(=O)NCc1ccccc1	5130306	LGVGRFBDYMHPFY-XNTDXEJSSA-N	280.302	3.049	50	40	CGGB	
Cc1cc(C)nc(Sc2ccc(C=C(C#N)C#N)o2)n1	366451	YACDFZOMJJUDCK-UHFFFAOYSA-N	282.328	3.268	50	40	CGGB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)N/N=C\c1ccc(O)cc1)C2	100261306	PQZHJSXKEMUNIG-YZMREKQHSA-N	298.386	3.225	50	40	CGGB	
CC1(C)CC(=O)C/C(=N\NC(=O)c2cccc(Cl)c2)C1	100004281	LXEOSJQIAMIMDH-SFQUDFHCSA-N	292.766	3.205	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc2ccccc2c1	96663376	RCFVXBIJHXMXKG-YBEGLDIGSA-N	264.328	3.271	50	40	CGGB	
O=C(CCc1ccccc1)N/N=C/C=C/c1ccccc1	3084306	JKDDVWPDNDUPIT-ATGUEWCNSA-N	278.355	3.435	50	40	CGGB	
COc1cc(-c2ccc(C(=O)Cl)o2)cc([N+](=O)[O-])c1	8731414	RXBVEZLJGJWHMF-UHFFFAOYSA-N	281.651	3.242	50	40	CGGB	
N#CC(C(=O)c1ccccc1)=C1Nc2ccccc2N1	3893113	ZTKPNKBQVGTNHH-UHFFFAOYSA-N	261.284	3.142	50	40	CGGB	
Cc1cc(NC(=O)[C@@H](C)Cl)ccc1N1CCCC1	59549613	XERYQSKMAFMZAC-LLVKDONJSA-N	266.772	3.161	50	40	CGGB	
O=C(CCCl)NCCSc1ccc(Cl)cc1	4013035	PQQBORHPHPWQHA-UHFFFAOYSA-N	278.204	3.177	50	40	CGGB	
CC(C)C(=O)N/N=C\c1ccc(Cl)cc1Cl	33956447	XOEZNIFOBFSKDQ-NSIKDUERSA-N	259.136	3.100	50	40	CGGB	
NNC(=O)CCc1ccc(-c2cc(Cl)ccc2Cl)o1	216924628	SXPJMFFCQNVWFB-UHFFFAOYSA-N	299.157	3.176	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1ccccc1N1CCCCC1	36720503	RUYJZKCPSYYLBD-NSHDSACASA-N	266.772	3.243	50	40	CGGB	
Cc1ccc2n1-c1ccccc1CN1C[C@@H](CCl)O[C@@H]21	225377414	VNRCBDJWGOKSME-CJNGLKHVSA-N	288.778	3.238	50	40	CGGB	
CC(=O)NN(C(=O)c1ccc(Cl)cc1)c1ccccc1	223813548	UZYSZIXCSHTAGB-UHFFFAOYSA-N	288.734	3.038	50	40	CGGB	
CC(=O)Nc1ccc([C@H]2C[C@@H](C)C=C(C#N)O2)cc1	4267464	XWKFIQIWQPVWFQ-ZUZCIYMTSA-N	256.305	3.150	50	40	CGGB	biogenic
C[C@@H](Cl)C(=O)c1ccc(Br)c(F)c1	238426005	SWHYSXOMLBBTDP-RXMQYKEDSA-N	265.509	3.398	50	40	CGGB	
CC(C)COC(=O)/C(C#N)=C/c1c[nH]c2ccccc12	2288443	HEJGNSNCEFEDRR-KPKJPENVSA-N	268.316	3.274	50	40	CGGB	
CCC(CC)=NNC(=O)C(=O)Nc1cccc2ccccc12	59515799	AOOYOGLYZHMWLX-UHFFFAOYSA-N	297.358	3.071	50	40	CGGB	
CCOc1ccc(CCN=C=S)cc1OCC	2390458	YYFDXACOEJGYEP-UHFFFAOYSA-N	251.351	3.129	50	40	CGGB	
O=C(NC1CCCCC1)c1ccc(CCl)cc1	36929903	WCBIJCLTFJYKKU-UHFFFAOYSA-N	251.757	3.488	50	40	CGGB	
O=C(NNc1ccc(C(F)(F)F)cn1)Nc1ccccc1	16499767	IOLUPKPAQZFGPN-UHFFFAOYSA-N	296.252	3.249	50	40	CGGB	
Br[C@@H]1CCCN(Cc2ccccc2)C1	73652544	HZMKHYIGONDYCG-GFCCVEGCSA-N	254.171	3.046	50	40	CGGB	
CC[C@H]1C[C@@H]2CCC[C@@](NC(=O)[C@@H](C)Cl)(C1)C2	165863659	OCXWIIXCVMUXFX-OWTLIXCDSA-N	257.805	3.479	50	40	CGGB	
CCCCc1ccc(NC(C#N)=C(C#N)C#N)cc1	101644735	CONBANSPNHMSFI-UHFFFAOYSA-N	250.305	3.266	50	40	CGGB	
CCOc1ccc(NCC(=O)N/N=C(\C)C(C)(C)C)cc1	5796773	MBZCTWBLAHSWTI-LDADJPATSA-N	291.395	3.035	50	40	CGGB	
CC(C)CC(=O)NNC(=S)Nc1ccc(C(C)C)cc1	5944629	WRZVRKLPLPAGKU-UHFFFAOYSA-N	293.436	3.174	50	40	CGGB	
COC(=O)C(Cl)=C(C(Cl)Cl)C(Cl)Cl	72400650	VEPUWSGAJQCMRY-UHFFFAOYSA-N	286.369	3.260	50	40	CGGB	in-vitro
COc1ccc(C(=O)C(C)(C)CCl)c(OC)c1	575358071	HYSIUCHOUCTGGM-UHFFFAOYSA-N	256.729	3.152	50	40	CGGB	
N#CC(C#N)=C1C(=O)N(Cc2ccccc2)c2ccccc21	278653	UASUOWIEQVSZMK-UHFFFAOYSA-N	285.306	3.034	50	40	CGGB	
CC/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccccc1	4619214	GTGWHFHWRKWVFQ-HTXNQAPBSA-N	295.386	3.297	50	40	CGGB	
CC[C@H](I)CC(F)(F)F	98210376	SLQYRCNQSYACAP-BYPYZUCNSA-N	252.017	3.152	50	40	CGGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccc([N+](=O)[O-])o2)c1	252495229	OOAVLMITJLRAAQ-DHZHZOJOSA-N	297.270	3.042	50	40	CGGB	
COC(=O)c1ccccc1C(=O)CCCCCl	575362532	VLYVCNGEXXCHMJ-UHFFFAOYSA-N	254.713	3.065	50	40	CGGB	
O=C(CCl)Nc1nc(-c2ccc(Cl)cc2)ns1	36293975	XKRAEVTXUCZPFP-UHFFFAOYSA-N	288.159	3.036	50	40	CGGB	
N#C/C(=C\c1ccccc1)[C@@H](NO)Nc1ccccc1	1851307	WLNJVEPPXILBFD-WSYSLRRZSA-N	265.316	3.011	50	40	CGGB	
CCCCCCCC(=O)NNC(=O)C1CCCCC1	3157893	XYJWNJHCIBGLOP-UHFFFAOYSA-N	268.401	3.075	50	40	CGGB	
Cc1ccc(C)c(CC(=O)N/N=C/c2cccs2)c1	409366477	VEZOCCNEHSEFBD-MHWRWJLKSA-N	272.373	3.058	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccco2)cc1	5544476	JFAFLGLTMLWCAR-FMIVXFBMSA-N	252.273	3.134	50	40	CGGB	
CN(C)c1ccc(/C=N/NC(=O)[C@H]2[C@H]3CCCC[C@@]23C)cc1	5587024	LAOJFHDFBWWCML-LCAMZSFRSA-N	299.418	3.029	50	40	CGGB	
N#C/C(=C\c1cccc(F)c1)C(=O)NCCc1ccccc1	258169	OUVIZCIDMRKSRB-LFIBNONCSA-N	294.329	3.092	50	40	CGGB	
COC(=O)/C(C#N)=C/c1ccc(OCc2ccccc2)cc1	357117	UBGMIYYOECTRDC-LFIBNONCSA-N	293.322	3.346	50	40	CGGB	
N#CCCN(C(=O)CCl)c1cccc(C(F)(F)F)c1	3267912	FHZSSJFWWYKZSL-UHFFFAOYSA-N	290.672	3.191	50	40	CGGB	
C/C(=N/NC(=O)c1cccc(C)c1)c1ccc(C)cc1	33320086	CEOHEGRCNVUSMX-JXAWBTAJSA-N	266.344	3.457	50	40	CGGB	
CCCC(=O)OC(=O)c1ccc2cc(OC)ccc2c1	198899279	LDXWSHJSCXBBEJ-UHFFFAOYSA-N	272.300	3.332	50	40	CGGB	
C[C@@H]1CC[C@H]2c3c(O)nc(CCl)nc3S[C@H]2C1	238808741	WVSFLXFOASPUSP-PRJMDXOYSA-N	270.785	3.299	50	40	CGGB	
Cc1cc(C)cc(O[C@@H](C)C(=O)N/N=C/CC(C)C)c1	5535154	SBKBUULMXGOCAV-NOICUEDQSA-N	276.380	3.219	50	40	CGGB	
O=C(NCCBr)Oc1cccc2ccccc12	1722357	XTJDKCYMFPVPPZ-UHFFFAOYSA-N	294.148	3.323	50	40	CGGB	
N#CC(C#N)=Cc1c[nH]nc1-c1ccc(Br)cc1	6628822	VBVQZWCKRZUHSY-UHFFFAOYSA-N	299.131	3.270	50	40	CGGB	
CC(=O)c1cccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)c1	17023428	CRTPKQIMZFGNMA-NTEUORMPSA-N	294.310	3.336	50	40	CGGB	
COc1cc(C(=O)C(C)(C)CCl)cc(F)c1F	575358035	DKBHCLMZGXFVIP-UHFFFAOYSA-N	262.683	3.421	50	40	CGGB	
O=C(Cc1ccc(Cl)cc1)NN=C1Cc2ccccc2C1	12137731	VRCKMIXHEZQSBV-UHFFFAOYSA-N	298.773	3.154	50	40	CGGB	
CS(=O)(=O)/C(C#N)=C\c1ccc(-c2ccccc2)cc1	82072401	YHWQYCIDJDLPHI-WJDWOHSUSA-N	283.352	3.263	50	40	CGGB	
CC(=O)Nc1ccc(/C=C(\C#N)c2ccccn2)cc1	5068131	DPTAPVXGFZCOBY-GXDHUFHOSA-N	263.300	3.104	50	40	CGGB	
Cc1cc(C(=O)CCl)c(C)n1CCCCCC(=O)O	521393972	NJEVSZDVIPUYAD-UHFFFAOYSA-N	285.771	3.171	50	40	CGGB	
N#C/C(=C/c1ccncc1)C(=O)Nc1ccc(Cl)cc1	33619200	CWNNJLONKBDCQA-XFXZXTDPSA-N	283.718	3.281	50	40	CGGB	
C/C(=N\NC(=O)CC#N)c1ccc(Oc2ccccc2)cc1	5479966	TZBGDKNPLUUTLS-CPNJWEJPSA-N	293.326	3.233	50	40	CGGB	
O=C(N/N=C\c1cccs1)c1cc2ccccc2o1	408815085	UGHBBFCKVVHGOG-DHDCSXOGSA-N	270.313	3.258	50	40	CGGB	
Cc1ccc(C[C@@H](Cl)C#N)c(Br)c1	36205996	MFTQSBWQNQQNMR-SECBINFHSA-N	258.546	3.431	50	40	CGGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccco2)c1	173440	YKTSGSUXMSMEHN-FMIVXFBMSA-N	252.273	3.134	50	40	CGGB	
N#CC(C#N)=Cc1ccc(-c2ccccc2C(=O)O)o1	136560	XXJDZEWAAPKELA-UHFFFAOYSA-N	264.240	3.075	50	40	CGGB	
CC(/C=C/c1ccco1)=N\NC(=O)OC(C)(C)C	13496247	MYRZPFMQLXDFIM-ACLLVWJRSA-N	250.298	3.193	50	40	CGGB	
CC(C)(C)NC(=O)/C(C#N)=C\c1ccc(OC(F)F)cc1	6167989	HFJDEBKCGITYPX-FLIBITNWSA-N	294.301	3.110	50	40	CGGB	
FC(F)(F)O[C@H]1CC[C@H](CBr)CC1	952958959	DTMMGULZMGGZDS-LJGSYFOKSA-N	261.081	3.477	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2F)o1	573064	NKPWUDXIVNQJSE-DHZHZOJOSA-N	270.263	3.273	50	40	CGGB	
NNC(=O)c1sc2cc(Cl)cc(Cl)c2c1Cl	408969950	XOTIJLINAMCTPF-UHFFFAOYSA-N	295.578	3.465	50	40	CGGB	
CCOc1cc(/C=C/C#N)c(Br)cc1OC	33731386	RFCSWAGNTQZTTE-SNAWJCMRSA-N	282.137	3.393	50	40	CGGB	
COc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1	4247079	QZTGXIPEHWLWIK-SDNWHVSQSA-N	278.311	3.241	50	40	CGGB	
Cc1cc(Br)c(NC(=O)CCl)cc1C	559386	ZTWICYRHGNZZNF-UHFFFAOYSA-N	276.561	3.243	50	40	CGGB	
Cc1cc(SSc2nc(C)cc(C)n2)nc(C)n1	1497989	BGRWKDUHAYTKSW-UHFFFAOYSA-N	278.406	3.300	50	40	CGGB	
O=C(Nc1cccc(Cl)c1)[C@H](Cl)CCl	2043058	AESUYRPKXZFOSC-MRVPVSSYSA-N	252.528	3.125	50	40	CGGB	
CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)CCCCl)C1	104462058	FXKDNZBVSYXPDM-SMDDNHRTSA-N	257.805	3.433	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@@H]2CC[C@@H]1C2)c1c[nH]c2ccccc12	101678924	MPCFNUBUCZFVAW-FECLOSHZSA-N	281.359	3.320	50	40	CGGB	
CCN(CC)c1ccc(NC(=O)[C@H](C)Cl)cc1	58854131	SQHHDRDBFGXEJB-JTQLQIEISA-N	254.761	3.099	50	40	CGGB	
Cc1ccc(C(=O)NNC(=O)CCC2CCCCC2)cc1	57914587	CKNAGIFQNYWBME-UHFFFAOYSA-N	288.391	3.117	50	40	CGGB	
CCC[C@@H](Br)C(=O)c1ccc(O)cc1	21994134	XUEHFPYMCBCVNF-SNVBAGLBSA-N	257.127	3.139	50	40	CGGB	
FC(F)(F)C(Br)(CCl)C(F)(F)F	2525246	FMJPNRYIQHVCBK-UHFFFAOYSA-N	279.405	3.484	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)CNc2ccccc2)cc1	4078637	HRRQDXAWEFRXFR-XSFVSMFZSA-N	295.386	3.201	50	40	CGGB	
CC(C)c1[nH]nc2c1[C@@H]([C@@H]1C=CCCC1)C(C#N)=C(N)O2	13635931	HZGFNBZQOYQPBT-PWSUYJOCSA-N	284.363	3.059	50	40	CGGB	
C/C(=N\NC(=O)CCc1ccccc1)c1ccccc1	4599712	DFIGEXZBMDCWHF-NBVRZTHBSA-N	266.344	3.160	50	40	CGGB	
C=CCn1c(C)c(/C=C(/C#N)C(=O)N(C)C)c2ccccc21	408856460	IUYQMDFQVVLFRB-KAMYIIQDSA-N	293.370	3.131	50	40	CGGB	
C/C(=N/NC(=O)c1ccccc1Cl)C(C)(C)C	61821	MWFYOANCZCXXKC-DHDCSXOGSA-N	252.745	3.492	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)c2ccccc2)o1	370446	XOMBGKSEBIATEF-LERPTODRSA-N	280.327	3.372	50	40	CGGB	
O=C(CCl)N1N=C(c2cccs2)C[C@@H]1c1ccco1	4204479	STUMPUWOJMTVDV-SNVBAGLBSA-N	294.763	3.258	50	40	CGGB	
O=C(CC1CCCCC1)N/N=C\c1cccc([N+](=O)[O-])c1	31729797	LLWWJFVYQYTJLK-WJDWOHSUSA-N	289.335	3.015	50	40	CGGB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N/N=C\c1ccccc1O)C2	32559931	SFGRYJPIYZKPJI-FFNNOTQGSA-N	298.386	3.225	50	40	CGGB	
COc1cccc(C(=O)N/N=C(/c2ccccc2)C(C)C)c1	13964580	DBNHJSQKPVUMIZ-HTXNQAPBSA-N	296.370	3.485	50	40	CGGB	
CC[C@H](Br)C(=O)Nc1nc2ccccc2s1	20759767	UIRXUDBDYNOQRT-ZETCQYMHSA-N	299.193	3.408	50	40	CGGB	
C/C(CCN1CC1)=N\NC(=O)Nc1cccc2ccccc12	4775881	OBAOVVRDVKOEAF-CPNJWEJPSA-N	296.374	3.043	50	40	CGGB	
O=C(O)C12C[C@H]3C[C@@H](CC(CBr)(C3)C1)C2	100124070	SQQIKWVDOVKLTI-CRRMYELQSA-N	273.170	3.053	50	40	CGGB	
ClCc1noc(Cc2ccc(Br)cc2)n1	34955953	FVQWOLJBGITBIS-UHFFFAOYSA-N	287.544	3.162	50	40	CGGB	in-vitro
CC(C)n1cc(/C=C(\C#N)C(N)=S)c2ccccc21	408544792	XWPIYVXWSKIHTN-YRNVUSSQSA-N	269.373	3.415	50	40	CGGB	
CC(C)/C(=N\NC(=O)c1ccccc1N)c1ccccc1	408589591	MAKBLSCCTXIRML-KNTRCKAVSA-N	281.359	3.059	50	40	CGGB	
Clc1cccc2c1O[C@@H](CI)C2	218743396	PGBKTHFOMAYGAH-SSDOTTSWSA-N	294.519	3.079	50	40	CGGB	
COc1ccc(/C=C\C(=O)Cl)c(Cl)c1OC	33373962	LUJOUFWJHFXYKV-XQRVVYSFSA-N	261.104	3.136	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1ccccc1	14003083	MKTLPBWJEZUBRZ-LDADJPATSA-N	286.762	3.423	50	40	CGGB	
COc1cccc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c1	16227926	LDVDWZCXMOLSQH-LCYFTJDESA-N	296.301	3.380	50	40	CGGB	
CN(C)c1ccc(/C=C(/C#N)C(=O)Nc2ccccc2)cc1	19204479	ZNUABYLZXIELGR-QINSGFPZSA-N	291.354	3.298	50	40	CGGB	
CCOC(=O)C1=CNc2c(F)cc(F)cc2[C@H]1Cl	2557706	AHOBOAZZQJLRCB-SNVBAGLBSA-N	273.666	3.117	50	40	CGGB	
Cn1c(C(=O)O)ccc1/C(C#N)=C/c1ccc(Cl)cc1	4039708	VDRHWUZJJBFOKL-DHZHZOJOSA-N	286.718	3.441	50	40	CGGB	
N#C/C(=C\Nc1cccc(O)c1)c1nc2ccccc2[nH]1	5646885	IVYCIJIZMXUHAX-ZHACJKMWSA-N	276.299	3.245	50	40	CGGB	
CCOC(=O)NN=C/C(Br)=C\c1ccccc1	257352646	MKKMOVZWUSPEOB-QIBDCKGKSA-N	297.152	3.154	50	40	CGGB	
COC(=O)[C@@H](Cl)c1ccc(Cl)cc1Cl	50977974	NQZXQUQORVSPKW-QMMMGPOBSA-N	253.512	3.446	50	40	CGGB	
COc1ccc(Br)cc1CCBr	82586967	XKBHMPMRWHCKGB-UHFFFAOYSA-N	293.986	3.395	50	40	CGGB	
COC(=O)[C@H](Cl)c1cc(Cl)cc(Cl)c1	50978109	RUMPZVZHBSXPSH-MRVPVSSYSA-N	253.512	3.446	50	40	CGGB	in-vitro
Cc1ccc(NC(=O)CCl)c(OC(F)F)c1C	13609265	CBPDYKWXJXLJJU-UHFFFAOYSA-N	263.671	3.082	50	40	CGGB	
O=C(CBr)Nc1ccc2ccccc2c1	2564486	NJRSLKCYZKFNNN-UHFFFAOYSA-N	264.122	3.173	50	40	CGGB	
Cc1c(Cl)cn2c(=O)cc(CCl)nc2c1Cl	3267893	DAJDJKUKPRSTRB-UHFFFAOYSA-N	277.538	3.049	50	40	CGGB	
CC(C)OC(=O)/C(C#N)=C/c1c[nH]nc1-c1ccc(F)cc1	54216543	JISHDNKNSAFQOM-KPKJPENVSA-N	299.305	3.074	50	40	CGGB	
Cc1cc(N(CC(C)(C)C)C(=O)CCl)ccc1O	199756285	XSYUIISQTFJNEG-UHFFFAOYSA-N	269.772	3.319	50	40	CGGB	
CSc1ccc(/C=C(\C#N)C(=O)NCc2ccco2)cc1	37464	XRFMVOGEOJBPSH-UKTHLTGXSA-N	298.367	3.225	50	40	CGGB	
COC(=O)[C@H](Cl)Cc1ccc(Cl)cc1Cl	165561	CIJDYSFGMGJYSY-SECBINFHSA-N	267.539	3.316	50	40	CGGB	
N#CC1=C(C#N)NC2(CCCCC2)[C@@H]2CCCCC2=N1	20366274	XEPVMYSQKGDWAD-GFCCVEGCSA-N	268.364	3.182	50	40	CGGB	
CCCCCCOC(=O)[C@H](Br)CC	1586491	AXPPUDLSKDAEGB-SECBINFHSA-N	251.164	3.283	50	40	CGGB	
COC(=O)[C@H](Cl)c1ccc(F)c(Br)c1	50977780	HLXBTQLQGYSJGQ-MRVPVSSYSA-N	281.508	3.041	50	40	CGGB	
O=C(N/N=C\c1ccc(-c2ccccc2)o1)c1ccco1	409063036	FXBVNZILXQFNLA-BOPFTXTBSA-N	280.283	3.304	50	40	CGGB	
N#C/C(=C\c1cc(O)c(O)c(Cl)c1)c1ccccn1	8054338	RTAMYXJXAFGPHC-BJMVGYQFSA-N	272.691	3.210	50	40	CGGB	
O=CC1=Cc2sc(O)nc2S[C@H]1c1ccccc1	36633768	NPEHRMXLSHDEHD-NSHDSACASA-N	275.354	3.278	50	40	CGGB	
CCn1cccc1/C=C(/C#N)C(=O)N[C@H](C)c1ccccc1	409243669	ZKPYVQPZKHTOIL-IZCBMXNHSA-N	293.370	3.292	50	40	CGGB	
CC(C)CS(=O)(=O)c1ccc(CBr)cc1	72220988	NPFHVWLYZURXKL-UHFFFAOYSA-N	291.210	3.011	50	40	CGGB	
C/C(Cc1ccccc1)=N\NC(=O)c1ccc(N(C)C)cc1	5381826	PQSVMAHIGNFVOU-XMHGGMMESA-N	295.386	3.101	50	40	CGGB	
N#CC(Nc1ccc(F)cc1)=C1C(=O)c2ccccc2C1=O	99515	IAONMZSUAUTSLC-UHFFFAOYSA-N	292.269	3.094	50	40	CGGB	
COC(=O)CCCCCn1c(C)cc(C(=O)CCl)c1C	2631673	HMASAZDDEJNYIT-UHFFFAOYSA-N	299.798	3.260	50	40	CGGB	
CC(C)/C=N/NC(=O)CSc1nc2ccccc2s1	4719030	ITCZZANHZQIAEE-VGOFMYFVSA-N	293.417	3.146	50	40	CGGB	
O=C(CCl)NCC[C@@H](c1ccccc1)c1ccco1	547712	RYBCKOLEDMPRBD-ZDUSSCGKSA-N	277.751	3.157	50	40	CGGB	
O=C(N/N=C/CCc1ccccc1)C1CCCCC1	6864134	NOSSREIEHSZIDH-GHRIWEEISA-N	258.365	3.302	50	40	CGGB	
COc1ccc(Cl)cc1C(=O)N/N=C1/C[C@@H]2C=CC[C@H]12	5918011	AJTLTNMJTDGQJG-VKFRURIBSA-N	290.750	3.030	50	40	CGGB	
COC(=O)c1ccc(CBr)c(C(F)(F)F)c1	90513322	LXXRFFAIWGWJMA-UHFFFAOYSA-N	297.070	3.387	50	40	CGGB	
C[C@@H]1C[C@@H](Br)C[C@H](NC(=O)OC(C)(C)C)C1	953045710	SQROEVGKTJHWGZ-OPRDCNLKSA-N	292.217	3.463	50	40	CGGB	
C/C(=N/NC(=O)Cc1cccs1)c1ccc(C)cc1	4893927	VAAVBDVFOKPFKS-VBKFSLOCSA-N	272.373	3.139	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C\c1c(O)ccc2ccccc12	55145619	HAJWIJQUFVLQEQ-YVLHZVERSA-N	286.331	3.404	50	40	CGGB	
N#CC(C#N)=Cc1ccc(NC(=O)c2ccccc2)cc1	3205471	NPQQNPOPPRWFAK-UHFFFAOYSA-N	273.295	3.369	50	40	CGGB	
CCCCCC(=O)N/N=C(\CC)c1ccc(O)cc1	4646853	LSVJFXKKEDSTGC-JQIJEIRASA-N	262.353	3.203	50	40	CGGB	
C/C(=N/NC(=O)Cc1ccccc1)c1ccc(C)s1	4611256	NNWBZHAGIWEGPU-VBKFSLOCSA-N	272.373	3.139	50	40	CGGB	
O=C(Cl)[C@H]1CC(=O)[C@@H](c2ccccc2OC(F)F)C1	57328321	GFJLMYCNKSKMDD-VXNVDRBHSA-N	288.677	3.116	50	40	CGGB	
COc1ccc(Cl)cc1C(=O)NN=C1CCCCC1	5527206	BTPMSNFNLMLUGS-UHFFFAOYSA-N	280.755	3.399	50	40	CGGB	
CC(C)Oc1ccc(Cl)cc1NC(=O)CCl	13609067	XKBVDNHEEVAOJD-UHFFFAOYSA-N	262.136	3.305	50	40	CGGB	
CC(C)=NNC(=O)C(c1ccccc1)c1ccccc1	585575	FQCGCUNUDDWBPD-UHFFFAOYSA-N	266.344	3.331	50	40	CGGB	
CC(=O)N(c1ccccc1)c1nc(C=C(C#N)C#N)cs1	7155082	XGKACTKWLYDFKC-UHFFFAOYSA-N	294.339	3.258	50	40	CGGB	
O=C(CCBr)Nc1ccccc1Cl	41726896	RVIDDPVOLDPNMW-UHFFFAOYSA-N	262.534	3.064	50	40	CGGB	
C[C@H](Cl)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1	3327235	ZXASFXRYFMHNJF-VIFPVBQESA-N	267.756	3.481	50	40	CGGB	
CCN1c2ccc(/C=N/NC(C)=O)cc2[C@@H](C)CC1(C)C	223527315	CXNJDSKNYQPPIY-HWQJWEFDSA-N	287.407	3.269	50	40	CGGB	
Cc1cc(C(=O)CCl)c(C)n1-c1cccc([N+](=O)[O-])c1	3407993	QOZASFMCZPUFTP-UHFFFAOYSA-N	292.722	3.424	50	40	CGGB	
COc1cccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@@H]2C)c1	5069459	KFBALXWCPOMMFC-MMVIWPHWSA-N	298.386	3.297	50	40	CGGB	
CCOc1ccc(/C=C(/C#N)C(=O)NC2CCCC2)cc1	46705688	BECQTVYBGQVLQN-KAMYIIQDSA-N	284.359	3.051	50	40	CGGB	
CCCCO[C@@H](C)OC[C@H](Br)C(F)(F)F	1083807988	OSYBBAXOYLJMFU-SFYZADRCSA-N	293.123	3.492	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)o1	42288	IGVPVTJRTRLHHO-JLHYYAGUSA-N	267.284	3.417	50	40	CGGB	
O=C(Nc1ccccc1C(F)(F)F)C(Cl)Cl	5583896	IAWJOMITDBPHBO-UHFFFAOYSA-N	272.053	3.448	50	40	CGGB	
CN1C2=C(C#N)C(=O)[C@H](c3ccccc3)N2c2ccccc21	3320354	ZEIMYXGIGBTHQB-INIZCTEOSA-N	287.322	3.002	50	40	CGGB	
O=CC1=C(Cl)c2cc(Br)ccc2C1	307168094	UEOKYLMNBLUABQ-UHFFFAOYSA-N	257.514	3.154	50	40	CGGB	
Cc1ccc([N+](=O)[O-])cc1NC(=O)/C(C#N)=C/c1ccco1	408889034	AYPQNHWPGWSITN-YRNVUSSQSA-N	297.270	3.042	50	40	CGGB	
N#C/C(=C\c1ccccc1O)C(=O)Nc1ccc(F)cc1	262613	DFHOILUAQWTVEL-FMIVXFBMSA-N	282.274	3.077	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)cc1	173397	IVQBXLFDKBOALG-UKTHLTGXSA-N	266.300	3.442	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/c1ccc(Cl)cc1	221766	IHJSHLFIIBXUNW-RIYZIHGNSA-N	254.717	3.199	50	40	CGGB	
CCCC[C@@H](C(=O)O)[C@@H](C)CC(=O)NNc1ccccc1	4559091	NSLSFEASCLMMRX-GXTWGEPZSA-N	292.379	3.047	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccc(F)s2)cc1C	252483046	DTFCJHIZGLETRY-LZYBPNLTSA-N	276.336	3.268	50	40	CGGB	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccccc2F)c(C)[nH]1	286404	LBGROOQYAQOVFL-MDWZMJQESA-N	283.306	3.316	50	40	CGGB	
C[C@@H](Cl)C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2	13608936	XFXVECPKVXXMER-KUWSCQPZSA-N	269.816	3.335	50	40	CGGB	
CCOc1ccc(C(F)(F)F)cc1NC(=O)CCl	75459	JTJNUVXSBRMXJC-UHFFFAOYSA-N	281.661	3.281	50	40	CGGB	
O=C(NCc1ccccc1)c1ccc(CCl)cc1	37342909	UOWAIXVFBHUXKT-UHFFFAOYSA-N	259.736	3.355	50	40	CGGB	
CCCCCCCC[S@@](=O)CCOCCCl	104387861	DTAJUPVKHUXADS-INIZCTEOSA-N	268.850	3.351	50	40	CGGB	
CCCc1noc2c1[C@@H](c1ccc(F)cc1)C(C#N)=C(N)N2	995948	XEZHNAHOZITEBU-ZDUSSCGKSA-N	298.321	3.017	50	40	CGGB	
CC[C@@H](C)C(=O)N/N=C(/c1ccc(F)cc1)C1CC1	44005973	KTIMCNSTCBECFZ-SBGIHMHXSA-N	262.328	3.102	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)o1)c1ccc(C)s1	4156168	WMAYSFFFHBXKNS-GXDHUFHOSA-N	262.334	3.112	50	40	CGGB	
CCCCC(=O)N/N=C\c1ccc(N(CC)CC)cc1	31671978	DGWONMGJEFZGHO-LGMDPLHJSA-N	275.396	3.173	50	40	CGGB	
COc1cccc(C(=O)NN=C2CCCCCC2)c1	5514657	OIFQBNBOBPQTTJ-UHFFFAOYSA-N	260.337	3.135	50	40	CGGB	
OC[C@H](OC/C=C\CCl)c1ccc(Cl)cc1	16979367	LPANEPBTPPCUPJ-BIOMNHJASA-N	261.148	3.185	50	40	CGGB	
C=CCOc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)CC)cc1	408817503	UDNBBEHYPOQNLL-JMRXEAOASA-N	284.359	3.073	50	40	CGGB	
COc1ccc(OC)c(-c2nc(CCl)c(C)o2)c1	39320329	HBEWJPZAQDKPSS-UHFFFAOYSA-N	267.712	3.406	50	40	CGGB	
O=C(CCl)c1ccc(Br)cc1F	84192552	OXWFFMNJYMORLN-UHFFFAOYSA-N	251.482	3.010	50	40	CGGB	
CCn1cccc1/C=N/NC(=O)c1ccc2ccccc2c1	408932691	DOOSOELQQZFXPA-CPNJWEJPSA-N	291.354	3.425	50	40	CGGB	
COc1ccc(/C(C)=N\NC(=O)c2cccc(C)c2)cc1	33776519	XZNMXRKJBSHPRI-AQTBWJFISA-N	282.343	3.158	50	40	CGGB	
CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccncc1	1684936	VUWWQNVEGHTKMH-JWMVAZSTSA-N	271.364	3.490	50	40	CGGB	
Clc1ccccc1/N=C(\C(Cl)Cl)n1cncn1	31251	ZFVPKQFNFCQYNC-MHWRWJLKSA-N	289.553	3.314	50	40	CGGB	
Cc1cc(NC(=O)CCCC[C@H]2CCSS2)nn1C	79474802	GWPDAHVZCYMBHJ-NSHDSACASA-N	299.465	3.381	50	40	CGGB	
CC(C)=CCCC1=CC[C@@H](/C=N/NC(N)=O)[C@@H](C)C1	4184339	BRIABSSIEDQPDE-IFEYXZSHSA-N	263.385	3.359	50	40	CGGB	
O=C(CCCl)Nc1ccc(Br)cc1F	5670526	ZSMCIULDCHIWPQ-UHFFFAOYSA-N	280.524	3.156	50	40	CGGB	
COc1cc(/C=C(\C#N)c2nc(C)cs2)ccc1O	8207225	ILADGXUQRCRAOS-VZUCSPMQSA-N	272.329	3.230	50	40	CGGB	
N#C/C(=C/c1ccc(O)c(O)c1)c1nc2ccccc2[nH]1	13282923	VQDBNQGKHHMTAF-XFFZJAGNSA-N	277.283	3.038	50	40	CGGB	
CCOC(=O)N/N=C(\CC)c1ccc(OC(F)F)cc1	5020038	ODRWILQGFQDRTO-LFIBNONCSA-N	286.278	3.148	50	40	CGGB	
O=C(CCl)N1N=C(c2cccs2)C[C@H]1c1ccco1	4204478	STUMPUWOJMTVDV-JTQLQIEISA-N	294.763	3.258	50	40	CGGB	
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1cccnc1	18272110	LARXYNLRIYUAHH-AWNIVKPZSA-N	299.337	3.090	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/[C@H]2CC=CCC2)cc1C	5618052	BFGUYXYZAJZAAX-MPMPPSQCSA-N	256.349	3.375	50	40	CGGB	
COc1ccc(Br)cc1[C@@H](Cl)C#N	45626750	MWTIDAIHVBOWRV-QMMMGPOBSA-N	260.518	3.261	50	40	CGGB	
Cc1ccc(CNC(=O)/C(C#N)=C\C=C\c2ccco2)cc1	17022877	UVYIBZNSDUEIAO-ZTXQUASZSA-N	292.338	3.368	50	40	CGGB	
COc1ccc(Cl)cc1NC(=O)C(Cl)Cl	67962	DKCKMZPCKGUGDX-UHFFFAOYSA-N	268.527	3.091	50	40	CGGB	
Cc1ccc(NC(=O)NNc2ccc(F)cc2)cc1	8777316	BQXAHOBJHZPRGP-UHFFFAOYSA-N	259.284	3.283	50	40	CGGB	
Cc1ccsc1/C=C(\C#N)C(=O)NC1CCCC1	14178358	WZEDIQASZJCHCI-DHZHZOJOSA-N	260.362	3.022	50	40	CGGB	
C[C@@H](Cl)C(=O)c1cc(Br)cs1	259164976	GMHZQQUEZRVUSS-SCSAIBSYSA-N	253.548	3.321	50	40	CGGB	
COc1cccc(/C=C(\C#N)C(=O)Nc2ccccc2F)c1	5068690	JYLNJISYZQARKB-UKTHLTGXSA-N	296.301	3.380	50	40	CGGB	
Cc1cccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c1	111879	CCSAJWJWMASNTA-LFIBNONCSA-N	283.352	3.333	50	40	CGGB	
N#CSc1ccc(NC(=O)c2ccccc2N)c(F)c1	10172927	QXLYNEDWXVFUTO-UHFFFAOYSA-N	287.319	3.233	50	40	CGGB	
Cc1ccc(-c2nn(CCC#N)cc2C=C(C#N)C#N)cc1	4475541	QWQZEAKEHTTZEC-UHFFFAOYSA-N	287.326	3.203	50	40	CGGB	
O=C(CCc1ccccc1)N/N=C/c1cccc(F)c1F	12406058	VTWVBHBPNXDRDT-YBFXNURJSA-N	288.297	3.048	50	40	CGGB	
COc1ccc(-c2nc(NC(=O)CCl)sc2C)cc1	6184839	AQYJPMKGYYOCDI-UHFFFAOYSA-N	296.779	3.304	50	40	CGGB	
O=C(N/N=C/c1ccsc1)[C@H]1C[C@H]1c1ccccc1	6340318	XAMKGLXIGZHCFO-PKDFBKMWSA-N	270.357	3.002	50	40	CGGB	
O=C(N/N=C/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1	4814066	RZMUNKOMZKXTOS-ARCZGTBSSA-N	295.298	3.024	50	40	CGGB	
CCOC(=O)c1c(CC(=O)CCCl)sc(C)c1C	71405988	BOXBOIGCFAYVNZ-UHFFFAOYSA-N	288.796	3.282	50	40	CGGB	
O=CC1=C(Cl)c2ccc(Br)cc2C1	128076242	FOBNYLAKZSMPOX-UHFFFAOYSA-N	257.514	3.154	50	40	CGGB	
O=C(N/N=C/c1ccc(N2CCCCC2)cc1)c1ccco1	8043527	IRMRLOVMKHERCG-QGOAFFKASA-N	297.358	3.034	50	40	CGGB	
N#C/C(=N\NC(=O)c1cccs1)c1ccccc1Cl	1581915	KUNNFHOXGFVDIK-LFIBNONCSA-N	289.747	3.059	50	40	CGGB	
COc1cc(Br)c(/C=C/C#N)cc1OC	6169917	IGVWVMMBURISPS-ONEGZZNKSA-N	268.110	3.003	50	40	CGGB	
CCOC(=O)c1ccc(C(=O)CCCCCl)o1	575361955	UZGWQYYLKUDCJU-UHFFFAOYSA-N	258.701	3.048	50	40	CGGB	
N#C/C(=C1/C=C/C(=N\O)C=C1Cl)c1ccccc1	6514016	OHOZMZDVRMWXNP-HNWMLIFZSA-N	256.692	3.486	50	40	CGGB	
C=C(C)[C@@H](O)[C@@H](Cl)c1c(OC)ccc2ccc(=O)oc12	5158387	HROGOCUMIJWOHN-UONOGXRCSA-N	294.734	3.019	50	40	CGGB	biogenic
COc1cc(-c2nc(CCl)c(C)o2)cc2c1OCO2	39320642	GJYPBPIOPAVNSQ-UHFFFAOYSA-N	281.695	3.126	50	40	CGGB	
CCOc1ccccc1/C=C(/C#N)C(=O)NC1CCCC1	33728256	RXMCYJITAOJBGH-KAMYIIQDSA-N	284.359	3.051	50	40	CGGB	
N#C/C(=C/c1ccc(C#N)cc1)C(=O)Nc1ccccc1	209995774	FSMIVYYEFJDIOY-GDNBJRDFSA-N	273.295	3.104	50	40	CGGB	
O=C(CBr)c1ccc(OCC(F)(F)F)cc1	40544278	SXEKKDGVUYRWQN-UHFFFAOYSA-N	297.070	3.205	50	40	CGGB	
O=C(N/N=C/[C@@H]1CC=CCC1)c1ccc(Br)o1	369945	PDJKTJRIVHHRDK-MBBDXHFBSA-N	297.152	3.114	50	40	CGGB	
NC(=O)[C@H](c1ccccc1)[C@H](Cl)c1ccccc1	1593090	QWFJNVFPLOIIJE-ZIAGYGMSSA-N	259.736	3.236	50	40	CGGB	
CCCCCCCC(=O)N/N=C/c1ccc(C(=O)O)cc1	103727948	UFPSWKBZBKRMTI-SFQUDFHCSA-N	290.363	3.195	50	40	CGGB	
Cc1cccc(NC(=O)NNc2ccccc2F)c1	25059952	RLTLUMNMVYHQOO-UHFFFAOYSA-N	259.284	3.283	50	40	CGGB	
Cc1cc(C)c2c(c1)C[C@@H](CI)O2	218742920	SRAMCPBTQPTDGU-JTQLQIEISA-N	288.128	3.042	50	40	CGGB	
O=C(N/N=C/c1cccs1)[C@@H]1C[C@@H]1c1ccccc1	5126319	HRCBXACBJFTMIL-RSCROXIHSA-N	270.357	3.002	50	40	CGGB	
Cc1cccc(OCC(=O)N/N=C/C=C\c2ccccc2)c1	6131981	YEKUWQKFZDTIME-GLGFKYJVSA-N	294.354	3.189	50	40	CGGB	
CCN1c2ccc(/C=N/NC(C)=O)cc2[C@H](C)CC1(C)C	208303786	CXNJDSKNYQPPIY-MBNTZHJCSA-N	287.407	3.269	50	40	CGGB	
CCC(=O)Nc1ccc(C(=O)[C@H](C)Br)cc1	1562444	RIKPRHXHYXPSDH-QMMMGPOBSA-N	284.153	3.001	50	40	CGGB	
N#C/C(=C\c1cccs1)C(=O)Nc1ccccc1	2735482	OUSONELLTLCADZ-PKNBQFBNSA-N	254.314	3.294	50	40	CGGB	
CC1CCN(c2ccc([N+](=O)[O-])cc2C=C(C#N)C#N)CC1	409274806	YEVIVYBYUSMJMS-UHFFFAOYSA-N	296.330	3.262	50	40	CGGB	
CC/C(=N\NC(=O)c1ccccc1C)c1ccco1	13595239	ULTZAWUKZKPLRI-DTQAZKPQSA-N	256.305	3.132	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccccc1	12571478	DSRMDPDQRRPKIN-GZTJUZNOSA-N	272.735	3.494	50	40	CGGB	
COc1cccc(/C=C(\C#N)c2ccccn2)c1OC	5128528	GBIFNVSTSFYHBF-JLHYYAGUSA-N	266.300	3.163	50	40	CGGB	
CCOc1ccc(C(=O)NN=C2CCC(C)CC2)cc1	5475514	CUPIABSFCXUOAD-UHFFFAOYSA-N	274.364	3.381	50	40	CGGB	
C=C[C@@H](O)C#CC#C/C=C/[C@H](CCCCCCC)OO	44431492	SYNBBWLEYQBFQT-ODQHEUEKSA-N	276.376	3.315	50	40	CGGB	endogenous,in-man
O=C(Cl)c1cc2ccc(Br)cc2[nH]1	199564075	BBYSBENJAVORJE-UHFFFAOYSA-N	258.502	3.309	50	40	CGGB	
CCCCCOC(=O)[C@@](C)(O)[C@@H](Cl)c1ccccc1	1734164	ZQENDPKDDMWNDC-ZFWWWQNUSA-N	284.783	3.451	50	40	CGGB	
O=C(N/N=C1/C[C@H]2CC[C@H]1C2)c1c(O)ccc2ccccc12	103661601	ICTBSQKWFJAACR-SIFOEDBASA-N	294.354	3.451	50	40	CGGB	
O=C(N/N=C1\C[C@H]2CC[C@H]1C2)c1cccc(Cl)c1	104045177	OJENRIOVNQIVOW-WAZUNHKFSA-N	262.740	3.246	50	40	CGGB	
CN(C)c1ccc(/C=N/NC(=O)[C@H]2[C@H]3CCCC[C@]23C)cc1	100217828	LAOJFHDFBWWCML-WNADSGISSA-N	299.418	3.029	50	40	CGGB	
NC(=O)c1ccccc1-c1ccc(CBr)cc1	34498150	POWXVFIRWRUILN-UHFFFAOYSA-N	290.160	3.347	50	40	CGGB	in-vitro
N#C/C(=C/c1ccccc1)C(=O)NCc1ccc(F)cc1	3310953	SPLBPFJLGVHZOL-GDNBJRDFSA-N	280.302	3.049	50	40	CGGB	
COC(=O)/C(C#N)=C\c1ccc(OCc2ccccc2)cc1	4611648	UBGMIYYOECTRDC-WJDWOHSUSA-N	293.322	3.346	50	40	CGGB	
N#C/C(=C/C(Br)=C/c1ccccc1)C(N)=S	1438359	OVWCVMUWJFDFBC-LXQMTTSMSA-N	293.189	3.158	50	40	CGGB	
N#C/C(=C/c1ccc(O)cc1)C(=O)Nc1ccc(F)cc1	19877572	KBMKLWFJCKMCID-XFXZXTDPSA-N	282.274	3.077	50	40	CGGB	
Cc1cccc(NC2=NC[C@@H](CBr)S2)c1	374445	JDSQTQXGCVVCKY-SNVBAGLBSA-N	285.210	3.273	50	40	CGGB	
CC(C)OC(=O)N[C@@H](Cl)C(Cl)(Cl)Cl	3180316	KXMBTLPPARMCMD-SCSAIBSYSA-N	268.955	3.056	50	40	CGGB	
I[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@@H]12	104306331	CHAPJYVONOIHHP-GRDBIXFFSA-N	260.118	3.022	50	40	CGGB	
COc1ccc(/C=N\NC(=O)Cc2cc(C)ccc2C)cc1	409366520	VLSGFYDFFYNQSA-UNOMPAQXSA-N	296.370	3.005	50	40	CGGB	
O=C(NNc1ccccc1)C12CC3CC(CC(C3)C1)C2	5662983	MJLKCZVOIRTXLZ-UHFFFAOYSA-N	270.376	3.346	50	40	CGGB	
CCCCCC1CCC(/C(C)=N/NC(N)=O)CC1	5297463	XRZLQPLFYLZWOA-LFIBNONCSA-N	253.390	3.417	50	40	CGGB	
C[C@@H](/C=N/NC(=O)c1cccc(F)c1)c1ccccc1	5515387	QFXJFEHKYFDHJQ-HWQJWEFDSA-N	270.307	3.345	50	40	CGGB	
C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)c2ccc(O)cc2)C1	100004583	VPPQKVUYJXAKHG-HFUDNHEJSA-N	284.359	3.410	50	40	CGGB	
O=C(CCC1CCCCC1)OCCBr	1586551	AYQQJNXIMWTDIZ-UHFFFAOYSA-N	263.175	3.285	50	40	CGGB	
Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=O)C(Cl)Cl	6922027	CHEUUSDBOKTXSX-UHFFFAOYSA-N	297.525	3.299	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@@H](c2ccccc2)C(C#N)=C(N)O1	547529	OAWDRAHTZMNKEN-CQSZACIVSA-N	279.343	3.318	50	40	CGGB	
CCCCCCOc1ccc(/C=C(/C#N)C(N)=O)cc1	33409928	HWWGPOIOURDZAI-KAMYIIQDSA-N	272.348	3.038	50	40	CGGB	
CC(C)Oc1ccc(/C=N/NC(=O)Cc2ccccc2)cc1	59401713	GDAWAIRGONAIAJ-CPNJWEJPSA-N	296.370	3.167	50	40	CGGB	
O=C(Cl)c1c(F)c(F)c(F)c(Br)c1F	2548041	FHHUFCXIDZNVQW-UHFFFAOYSA-N	291.425	3.385	50	40	CGGB	
Cc1ccc(/C=C/C(=O)NNc2ccc(F)cc2)cc1	45970161	MXPBHOGXDWWIBI-IZZDOVSWSA-N	270.307	3.291	50	40	CGGB	
N#C/C(C(=O)CCl)=C1\Nc2cc(Cl)ccc2S1	12778448	PQBKALYCVNUCLA-XFFZJAGNSA-N	285.155	3.401	50	40	CGGB	
CC(C)c1ccc(/C=C(\C#N)c2n[nH]c(N)c2C#N)cc1	5481984	CRAYZELFGOGOLY-NTUHNPAUSA-N	277.331	3.051	50	40	CGGB	
C=CCNC(=O)/C(C#N)=C\c1ccc(Cl)c(Cl)c1	16790698	VXROCOXNSFENGQ-POHAHGRESA-N	281.142	3.203	50	40	CGGB	
CCCNC(=O)NC1=C(C#N)C(C)(C)Cc2ccccc21	15841396	UNNRGYRBLDEIHR-UHFFFAOYSA-N	283.375	3.213	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)N[C@@H]2CCCC[C@H]2C)o1	4544417	WXSNIXZSJPSWLS-PEZBLYKWSA-N	272.348	3.190	50	40	CGGB	
COC(=O)[C@@H]1CC[C@H]2CCCC[C@@H]2[C@@H]1Br	4775543	VHRHVTRJERUPBV-YTWAJWBKSA-N	275.186	3.139	50	40	CGGB	
BrCC1(CBr)CCCC1	196114831	IHACFZDNHHZUIN-UHFFFAOYSA-N	255.981	3.337	50	40	CGGB	
O=C(Cl)[C@@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1	45952603	CDJJVYNLVTXLDC-ZCFIWIBFSA-N	292.549	3.112	50	40	CGGB	
Cc1cc(O)ccc1N/C=C(\C=O)c1nc2ccccc2o1	5277059	SMTDSJCKGYAESZ-FMIVXFBMSA-N	294.310	3.494	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2ccco2)c(C)c1	6188953	JMTWIVQOHSTDFF-UKTHLTGXSA-N	282.299	3.142	50	40	CGGB	
O=C(CCCCl)Nc1nc2ccc(F)cc2s1	20133566	BDXXAFOINXFECG-UHFFFAOYSA-N	272.732	3.393	50	40	CGGB	
O=C(N/N=C/c1ccncc1)c1ccc(Cl)cc1Cl	477974	HVOVDTUPRQYGQZ-CAOOACKPSA-N	294.141	3.152	50	40	CGGB	
O=C(N/N=C/c1ccco1)c1cccc(C(F)(F)F)c1	59920968	ARPXGYLKQVYKDN-CAOOACKPSA-N	282.221	3.062	50	40	CGGB	
Cc1c(C(=O)CBr)oc2ccccc12	3888014	JXQIYMVMYGFMFK-UHFFFAOYSA-N	253.095	3.319	50	40	CGGB	
C=C(C)[C@H](O)[C@@H](Cl)c1c(OC)ccc2ccc(=O)oc12	5158328	HROGOCUMIJWOHN-KBPBESRZSA-N	294.734	3.019	50	40	CGGB	biogenic
CCCOc1ccc(/C=C(\C#N)C(=O)NC2CCCC2)cc1	13942817	RKCKAHQNPYQBBG-NTCAYCPXSA-N	298.386	3.441	50	40	CGGB	
O=C(OCc1ccccc1)N1CCCC[C@@H]1CCl	71373277	HQOATBDYNXZHJN-CYBMUJFWSA-N	267.756	3.417	50	40	CGGB	
O=P(N1CCCCCC1)(N1CCCCCC1)N1CC1	72135038	ZQSBSBYYLKMEGN-UHFFFAOYSA-N	285.372	3.162	50	40	CGGB	
Cc1cc(Br)ccc1NC(=O)[C@H](C)Cl	19519247	MZGYWWMLNUYQMY-ZETCQYMHSA-N	276.561	3.323	50	40	CGGB	
COc1cccc(C(=O)N/N=C/c2ccc(Cl)s2)c1	5676299	PUPBJQGMUWVJIB-OVCLIPMQSA-N	294.763	3.174	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)cc1)c1ccccc1	231894	VOVUTWVKLGHAIA-GHRIWEEISA-N	252.317	3.149	50	40	CGGB	
Cc1cccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c1	361722	CWXGZYLOHXHWAL-UHFFFAOYSA-N	257.245	3.122	50	40	CGGB	
CC(/C=C\c1ccc(Cl)c(Cl)c1)=N\NC(N)=O	8655575	XLHPPBNDRULZEK-WZXBGZDFSA-N	272.135	3.051	50	40	CGGB	
C[C@]1(C(=O)OCCCCBr)C[C@H]2C=C[C@H]1C2	102466890	ZQUMUTQBNBIBLA-GVXVVHGQSA-N	287.197	3.307	50	40	CGGB	
ClCCN1CCO/C1=N\c1ccc2c(c1)CCCC2	104306897	YJVYOCFWTIGJNX-ICFOKQHNSA-N	278.783	3.124	50	40	CGGB	
Nc1ccccc1C(=O)N/N=C\c1cccc2ccccc12	33289486	NWLDMUAWNQLFOL-NDENLUEZSA-N	289.338	3.186	50	40	CGGB	
N#C/C(=C/c1ccc(N2CCOCC2)o1)c1ccccc1F	33389825	UNWUHPNBRKQBFF-QBFSEMIESA-N	298.317	3.319	50	40	CGGB	
Cc1ccc(C)c(OCC(=O)N/N=C/c2ccccc2)c1C	12843946	ZJNIMOLZEMIBPP-YBFXNURJSA-N	296.370	3.141	50	40	CGGB	
N#C/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)N1CCCC1	16437879	MXAASCOUCWHTBI-FMIVXFBMSA-N	294.276	3.235	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1ccc(N2CCCCC2)cc1	2650094	MZARYMCMQUDUOK-NSHDSACASA-N	266.772	3.243	50	40	CGGB	
CCN(CC)c1ccc(C(=O)N/N=C2/C[C@@H]3CC=C[C@H]23)cc1	34771117	KQMLXEMDRGZESZ-LZODEBLQSA-N	297.402	3.215	50	40	CGGB	
O=C(Cl)c1ccc(-n2ccc(C(F)(F)F)n2)cc1	2506151	QLSUAELOZKXNPF-UHFFFAOYSA-N	274.629	3.270	50	40	CGGB	
CC[C@@H](C)NC(=O)/C(C#N)=C/c1ccccc1Cl	408815314	PZTIOEYEGWVVRP-ZDIKFAODSA-N	262.740	3.162	50	40	CGGB	
FC(F)(F)[C@H](Br)C(F)(F)Br	72265596	PZNIYCULZNYNKM-PVQJCKRUSA-N	291.839	3.300	50	40	CGGB	
C=CCOc1ccccc1/C=N/NC(=O)c1ccccc1	38822819	LWMYHLRNEFMPTD-QGOAFFKASA-N	280.327	3.015	50	40	CGGB	
CN(C)c1ccc(C(=CC=O)c2ccc(N(C)C)cc2)cc1	5318014	ITCVZBUCTCGFHF-UHFFFAOYSA-N	294.398	3.449	50	40	CGGB	
CCOc1cc(Cl)c(Cl)c(/C=C/C=O)c1O	165584203	MGHYOESCYPAKMN-ONEGZZNKSA-N	261.104	3.310	50	40	CGGB	
Cc1cc(/C=N/NC(N)=O)c(C)c2c1oc1ccccc12	1727457	FHRKQDKWSMMKOJ-QGMBQPNBSA-N	281.315	3.205	50	40	CGGB	
NC(=O)[C@@H](c1ccccc1)[C@H](Cl)c1ccccc1	1593089	QWFJNVFPLOIIJE-UONOGXRCSA-N	259.736	3.236	50	40	CGGB	
COc1ccc(/C=N/NC(=O)C2CCCCC2)c(C)c1C	12137528	MGPHYHNRTZEMRJ-WOJGMQOQSA-N	288.391	3.342	50	40	CGGB	
Cc1cc(SC#N)cc(C)c1I	45889824	JPZUWMDTIHDSAY-UHFFFAOYSA-N	289.141	3.481	50	40	CGGB	
CC(C)(/C=C/c1ccc(-c2ccccn2)cc1)OC(=O)NN	87492713	VMEDSYGTVDWMGS-ZHACJKMWSA-N	297.358	3.140	50	40	CGGB	
COc1cc(/C=C(/C#N)c2ccccc2)ccc1O	1603324	VVHZPBMEFVHIQM-ZROIWOOFSA-N	251.285	3.465	50	40	CGGB	
Cc1cc2nc(NC(=O)[C@@H](C)Cl)sc2cc1C	20131894	KKLSIDQOGOHJBH-MRVPVSSYSA-N	268.769	3.479	50	40	CGGB	
COC(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl	99886	CZSNOTKMRQXBIQ-XBXARRHUSA-N	256.088	3.073	50	40	CGGB	
O=C(CCl)NC1c2ccccc2Oc2ccccc21	1661539	GFPXFVPYGMUXKB-UHFFFAOYSA-N	273.719	3.237	50	40	CGGB	
C=CCN(Cc1ccc(Cl)s1)C(=O)CCl	3444679	XDQUZKNFXBHIOZ-UHFFFAOYSA-N	264.177	3.155	50	40	CGGB	
CN(NC(=O)c1ccc(Cl)cc1)c1ccccc1	10737538	HNBWHOSYNBIQJY-UHFFFAOYSA-N	260.724	3.121	50	40	CGGB	
CC(=O)c1cccc(NC(=O)[C@H](Br)C(C)C)c1	36963022	WGLPUEMSZBMKJZ-GFCCVEGCSA-N	298.180	3.247	50	40	CGGB	in-vitro
N#CC(C#N)=Cc1ccc(-c2ccc(C(=O)O)cc2)o1	5324162	AKYJRIBUNBBGHW-UHFFFAOYSA-N	264.240	3.075	50	40	CGGB	
Fc1cccc(Cl)c1C1=NO[C@H](CBr)C1	217843610	FPLIQGAVYRREFU-LURJTMIESA-N	292.535	3.367	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)o1	408788061	ANWPNEZTCVKJCI-UKTHLTGXSA-N	296.326	3.451	50	40	CGGB	
COc1ccc(/C=N\NC(=O)Cc2ccc(C)cc2C)cc1	216039523	VTMRFOXPTDRPMJ-UNOMPAQXSA-N	296.370	3.005	50	40	CGGB	
CC(/C=C/c1ccccc1)=N/NC(=O)c1ccccc1O	5566053	UOFPJBMDGDAKQJ-FEYWXZCKSA-N	280.327	3.211	50	40	CGGB	
CC1=CC(C)(C)N2C(=O)C(=C(C#N)C#N)c3cccc1c32	553413	KFAWAUJOVWVEDI-UHFFFAOYSA-N	275.311	3.029	50	40	CGGB	
O=C(NN(Cc1ccccc1)c1ccccc1)C1CC1	18191999	GEWVRMYMRVFSDI-UHFFFAOYSA-N	266.344	3.134	50	40	CGGB	
CCN(Cc1ccc(Br)cc1)C(=O)CCl	79420477	SKCSHGXTYSUPCJ-UHFFFAOYSA-N	290.588	3.036	50	40	CGGB	
BrCC[C@@H](Br)C1CCC1	252483331	DZCVPSRIHSFZSX-SSDOTTSWSA-N	255.981	3.335	50	40	CGGB	
CC(C)(C)NC(=O)[C@@H](Br)c1ccccc1	162856	VXEFRBVOWZKXBA-JTQLQIEISA-N	270.170	3.037	50	40	CGGB	
COc1ccc(CNC(=O)[C@@H](Cl)c2ccccc2)cc1	5675818	KMPZBBNWTGTILM-HNNXBMFYSA-N	289.762	3.292	50	40	CGGB	
CO[C@H](C(=O)N/N=C(\C)c1ccc(C)cc1)c1ccccc1	4117899	ZJZAIRNMLJYIPQ-WFVLPUPGSA-N	296.370	3.223	50	40	CGGB	
Cc1csc(/C(C#N)=C\c2ccc(C#N)cc2)n1	96843820	ULSHDBIACBVQLM-MLPAPPSSSA-N	251.314	3.387	50	40	CGGB	
CCCCCC/C=N/NC(=O)c1ccc(N(C)C)cc1	97941767	WGSBCDYOIJQNAR-GHRIWEEISA-N	275.396	3.439	50	40	CGGB	
CC(=O)Nc1cc(F)c(C)cc1CCCC(=O)Cl	1772715192	UFQLFHFVUWSXMI-UHFFFAOYSA-N	271.719	3.181	50	40	CGGB	
CCCCCOC(=O)c1ccc(NC(=O)CCl)cc1	1676663	QZZYAUATCYGFRI-UHFFFAOYSA-N	283.755	3.211	50	40	CGGB	
CCc1ccccc1N/C=C1/C(=O)OC(=O)c2ccccc21	103271404	XBKLGTVJBNIOJD-RVDMUPIBSA-N	293.322	3.399	50	40	CGGB	
Cc1nc(C)c(C(=O)N/N=C/c2c[nH]c3ccccc23)s1	3173994	LTVMIHPNYPCMLQ-CAOOACKPSA-N	298.371	3.005	50	40	CGGB	
CC(C)n1c(CCl)nc2cc([N+](=O)[O-])ccc21	256054864	YCRBEPJXOGXLOY-UHFFFAOYSA-N	253.689	3.264	50	40	CGGB	
O=C(N/N=C1/C[C@@H]2CC[C@H]1C2)c1c(O)ccc2ccccc12	17023469	ICTBSQKWFJAACR-JXKCOJKXSA-N	294.354	3.451	50	40	CGGB	
FCCCN1CC[C@@H](Oc2ccc(CCl)cc2)C1	1857791386	QOYJXCNBBBCHGL-CQSZACIVSA-N	271.763	3.238	50	40	CGGB	
Cl[C@H]1CCCC[C@H]1Sc1nnnn1-c1ccccc1	16001536	HAQCAOOTKPRGSU-NWDGAFQWSA-N	294.811	3.304	50	40	CGGB	
Cc1ccc(/C=N\NC(=O)c2ccccc2Cl)s1	17146291	NIACNAIIJUJECF-NVNXTCNLSA-N	278.764	3.474	50	40	CGGB	
N#CCC(=O)N/N=C1/CCCC[C@H]1C1CCCCC1	102297968	BHFINICAHGDZNX-FSLWVPIDSA-N	261.369	3.143	50	40	CGGB	
N#C/C(=C/c1ccccc1)c1nnc2n1CCCCC2	84515108	UHCNYLZSBWGFMC-KAMYIIQDSA-N	264.332	3.069	50	40	CGGB	
COc1cc(/C=C(/C#N)c2ccc(C(=O)O)cc2)ccc1O	408545194	ZTJQBEHFCMNVNJ-ZSOIEALJSA-N	295.294	3.163	50	40	CGGB	
CC(C)(CCl)C(=O)O/N=C1\CCc2ccccc21	4277584	DKVNQYOCKZZFHU-FOWTUZBSSA-N	265.740	3.145	50	40	CGGB	
N#C/C(=C/c1ccsc1)C(=O)Nc1ccccc1F	59117193	XSICVKCIGMIMQD-XFFZJAGNSA-N	272.304	3.433	50	40	CGGB	
CC[C@@H](Br)C(=O)Nc1cc(C)cc(C)c1	9095751	OBCHOWHJLYHVES-LLVKDONJSA-N	270.170	3.415	50	40	CGGB	
CN(NC(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1	8357831	DDGXFOUXWUSFHR-UHFFFAOYSA-N	294.276	3.487	50	40	CGGB	
O=C(OCc1ccccc1)N1CCC[C@@H](Cl)C1	79436575	MTEPMPARHBCILW-GFCCVEGCSA-N	253.729	3.026	50	40	CGGB	
COc1cc(Cl)c(Cl)c(/C=C(\C)C=O)c1O	40546474	AVGCXZALXGXYLS-ZZXKWVIFSA-N	261.104	3.310	50	40	CGGB	
O=[N+]([O-])c1ccc(Br)cc1N=C=S	575410499	COKQMXWJPWLHMV-UHFFFAOYSA-N	259.084	3.092	50	40	CGGB	
N#C/C(=C\c1ccc(Cc2ccccc2Cl)cc1)C(N)=O	408866144	FWORUFHYIXJXPO-XNTDXEJSSA-N	296.757	3.323	50	40	CGGB	
CCCOc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)CC)cc1	40868261	LHIRTUMQNDMQBR-JMRXEAOASA-N	286.375	3.297	50	40	CGGB	
CCSC1=C(C#N)[C@@H](c2cccc(Cl)c2)CC(=O)N1	8973484	QWWPEVBZXHQTEK-LLVKDONJSA-N	292.791	3.432	50	40	CGGB	
BrCCOc1cccc2c1CCCC2	13609429	PHLLYXAOIXXEQH-UHFFFAOYSA-N	255.155	3.339	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2cn(C)c3ccccc23)cc1	550325	KPMHYANMMRSJQW-YBFXNURJSA-N	291.354	3.251	50	40	CGGB	
CC1=C(C#N)[C@H](c2cccnc2)C2=C(N1)c1ccccc1C2=O	23230460	LKYQPNGUQNJTFA-INIZCTEOSA-N	299.333	3.174	50	40	CGGB	
CC(C)(C)OC(=O)OC[C@H](Br)C(F)(F)F	1083809115	IHIGUWRYEXHAPT-YFKPBYRVSA-N	293.079	3.264	50	40	CGGB	
C/C(=N\NC(=O)C1CCCCC1)[C@@H]1C[C@H]2CC[C@@H]1C2	5381476	XMHDXPAASTZEML-NWRWGEEYSA-N	262.397	3.495	50	40	CGGB	
CC/C(=N\NC(=O)CNc1ccccc1C)c1ccccc1	5231279	HLULFVFLOFZSPR-CAPFRKAQSA-N	295.386	3.337	50	40	CGGB	
C[C@H]1[C@@H](C)N(C)CC[C@]1(OC(=O)CCl)c1ccccc1	5748738	DQXDAFWSTAKYBS-WOSRLPQWSA-N	295.810	3.024	50	40	CGGB	
O=C(O)COc1ccc(Cl)cc1C[C@@H](Cl)CCl	1628212	UPFYOQSKLXNFCP-SECBINFHSA-N	297.565	3.192	50	40	CGGB	
COc1cccc2cc(/C(C)=N/NC(=O)c3ccco3)oc12	12350284	CPPHELGQMIKQEI-LICLKQGHSA-N	298.298	3.188	50	40	CGGB	
CCOC(=O)c1c(CCl)nc2ccccc2c1C	3888005	QHAURFGXUOKJLC-UHFFFAOYSA-N	263.724	3.459	50	40	CGGB	in-vitro
COc1ccc(C(=O)NN=C2CCCCCC2)cc1OC	5527285	GYHCNUIHWFSQPU-UHFFFAOYSA-N	290.363	3.144	50	40	CGGB	
CCC/C(=N\NC(=O)C1CCCC1)c1ccccc1	15933869	SCFWIQCDGFVYPZ-BMRADRMJSA-N	258.365	3.497	50	40	CGGB	
CCOC(=O)N/N=C(\C)c1ccc(N2CCCCC2)cc1	7948284	ZZTXZUULSGERTB-GHRIWEEISA-N	289.379	3.147	50	40	CGGB	
CCSC1=C(C#N)[C@H](c2ccccc2C)CC(=O)N1	9015059	WDGFOVRMNXEAMU-LBPRGKRZSA-N	272.373	3.087	50	40	CGGB	
CC[C@H](C)Oc1ccc(/C=C(/C#N)C(N)=S)cc1	408541307	AGJHOMYJIWLVTC-UVIKPUKZSA-N	260.362	3.057	50	40	CGGB	
CCCCSC1=C(C#N)[C@H](c2ccco2)CC(=O)N1	409124961	COWACQGBNZCVAM-SNVBAGLBSA-N	276.361	3.152	50	40	CGGB	
CC(C)N(Cc1ccccc1Cl)C(=O)CCl	32111232	FRSFIWXNWOSYAO-UHFFFAOYSA-N	260.164	3.316	50	40	CGGB	
FC(F)(F)C(F)(F)C(F)(F)COCCCl	72265703	KCSGFPCJXJVTEG-UHFFFAOYSA-N	262.552	3.075	50	40	CGGB	
CCOC1=CO[C@@](OCC)([C@H](C#N)O[Si](C)(C)C)CC1	195817107	ONHMWKNHCDQZDL-UONOGXRCSA-N	299.443	3.151	50	40	CGGB	
CC1=C(C#N)[C@H](c2cccs2)C2=C(N1)C1CCN2CC1	100329772	MNYWJOTULUCNDY-CQSZACIVSA-N	283.400	3.170	50	40	CGGB	
O=C(O)COc1ccc(Cl)cc1C[C@H](Cl)CCl	2041970	UPFYOQSKLXNFCP-VIFPVBQESA-N	297.565	3.192	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@@H]2CC[C@@H]1C2)c1cc(Cl)ccc1O	102126455	CGKRQBJNWZFUNJ-AGEAXRIDSA-N	292.766	3.197	50	40	CGGB	
Clc1nc(Cl)c(CBr)c(Cl)n1	1633980	MTJKSXNANQVPIO-UHFFFAOYSA-N	276.348	3.332	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)s1	4525127	AZRXXYCZPSSXTE-FLIBITNWSA-N	284.340	3.308	50	40	CGGB	
O=C(N/N=C/c1ccc(Cl)cc1)NC1CCCCC1	5752447	CLEDOVNLGCKZLL-MHWRWJLKSA-N	279.771	3.306	50	40	CGGB	
Fc1cc(OC(F)F)ccc1CBr	38530022	JCIXDPWAAZBQKQ-UHFFFAOYSA-N	255.033	3.322	50	40	CGGB	
Oc1cccc(NC[C@@H](Br)C(F)(F)F)c1	1083811830	WGKVDZAUEBUEQC-MRVPVSSYSA-N	284.075	3.130	50	40	CGGB	
Cc1ccc(-n2cccc2C=C(C#N)C#N)c([N+](=O)[O-])c1	165855	USJNZHCZYCUODO-UHFFFAOYSA-N	278.271	3.124	50	40	CGGB	
C[C@@H](Cc1ccccc1)NC(=O)c1ccc(CCl)o1	41692081	LWXBVZPCSWDEPK-NSHDSACASA-N	277.751	3.379	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccccc1)c1cc(C)ccc1C	354883	AVGUJAOHBMQPHZ-XDJHFCHBSA-N	280.371	3.386	50	40	CGGB	
CCOc1c(Cl)cc(C=C(C#N)C#N)cc1OC	3570208	BVRMPPSDEKFQRP-UHFFFAOYSA-N	262.696	3.178	50	40	CGGB	
COc1ccc(N/C=C(\C#N)C(=O)Nc2ccccc2)cc1	57413909	MZGRAZXQKKPRMS-OUKQBFOZSA-N	293.326	3.153	50	40	CGGB	
C[C@H]1C[C@@H](Br)CCN1C(=O)OC(C)(C)C	73656979	DSZDIMCIQZSYOF-IUCAKERBSA-N	278.190	3.169	50	40	CGGB	
O=C(CBr)c1ccc(Cl)c(F)c1	95931260	CZERMIWLAGUTQP-UHFFFAOYSA-N	251.482	3.057	50	40	CGGB	
O=C(/C=C\c1ccccc1)OC(=O)/C=C\c1ccccc1	100435302	FXEDRSGUZBCDMO-XSYHWHKQSA-N	278.307	3.483	50	40	CGGB	
Cn1cc(NC(=O)CCCC[C@@H]2CCSS2)cn1	25306537	WLIHGQUQVCKBRT-LLVKDONJSA-N	285.438	3.073	50	40	CGGB	
CCc1ccc(/C=N/NC(=O)CNc2ccc(C)cc2)cc1	4739477	HHHVQMAAEQJVQZ-UDWIEESQSA-N	295.386	3.120	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1cccc(O)c1	5892860	HTONCCQQHBTQJD-JQXMUZPYSA-N	294.354	3.036	50	40	CGGB	
Cc1ccc(P([C]2[CH][CH][CH][CH]2)c2ccc(C)o2)o1	100643441	CNOCDKBNVKOSPK-UHFFFAOYSA-N	257.249	3.285	50	40	CGGB	
CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc[nH]2)cc1	512593	BSAUSYFZDQWNPL-WOJGMQOQSA-N	269.348	3.076	50	40	CGGB	
Cc1cccc(C(=O)N/N=C/C=C/c2ccccc2)c1	5619393	FBEMOFULNUQFGO-PDDUZAPNSA-N	264.328	3.424	50	40	CGGB	
C#CCOc1c(Cl)cc(C=C(C#N)C#N)cc1OCC	16688318	FRAGMAMJJHBNSC-UHFFFAOYSA-N	286.718	3.181	50	40	CGGB	
CCOc1cccc(/C=N\NC(=O)c2ccc(C)cc2)c1	169885973	HJYAFMGCUJLOOP-PDGQHHTCSA-N	282.343	3.158	50	40	CGGB	
C[C@H](Cl)C(=O)c1cc(Br)ccc1F	36180215	CYDKGLZWAVHGLU-YFKPBYRVSA-N	265.509	3.398	50	40	CGGB	
CC/C(C)=C1\C(=O)OC(=O)\C1=C/c1cn(C)c2ccccc12	70670098	RNPMGBMTPMCLQC-NDNZGNGMSA-N	295.338	3.372	50	40	CGGB	biogenic
CCOC(=O)N/N=C/c1c(Cl)cccc1Cl	3160666	PELAYKZCZQMFBS-AWNIVKPZSA-N	261.108	3.073	50	40	CGGB	
CC(C)(C)c1cc(NC(=O)CCl)n(-c2ccccc2)n1	3252718	LJYKWBIMPOHGAE-UHFFFAOYSA-N	291.782	3.347	50	40	CGGB	
CC(C)CC(=O)Nc1ccc(C(=O)CCl)cc1	3886325	UIPMEGWXPPKGCO-UHFFFAOYSA-N	253.729	3.093	50	40	CGGB	
O=C(N/N=C/c1ccsc1)[C@@H]1C[C@@H]1c1ccccc1	6340820	XAMKGLXIGZHCFO-LFVFQHRSSA-N	270.357	3.002	50	40	CGGB	
ClCc1ncc2cc(Br)ccc2n1	307468839	SCFPBMZVJYCVJN-UHFFFAOYSA-N	257.518	3.131	50	40	CGGB	
COc1ccccc1/C=N/NC(=O)c1cccc(Cl)c1	498130	GNIJMSKPMJIJMW-LICLKQGHSA-N	288.734	3.113	50	40	CGGB	
CC/C(=N/NC(=O)c1ccncc1)c1ccc(Cl)cc1	17322242	KZBWAKFYRLIGJH-JXAWBTAJSA-N	287.750	3.279	50	40	CGGB	
CC(C)[C@@H](Br)C(=O)N(C)C1CCCCC1	19431288	AYGRHGZTYRNMCG-LLVKDONJSA-N	276.218	3.197	50	40	CGGB	
Cc1nc2ccccc2cc1C(=O)N/N=C/c1cccs1	366242	DXYVSIQLLXBQNA-LICLKQGHSA-N	295.367	3.369	50	40	CGGB	
N#CC(C#N)=C(C#N)Nc1cc(Cl)cc(Cl)c1	2582119	OUUMERYEKBEPAK-UHFFFAOYSA-N	263.087	3.230	50	40	CGGB	
CCn1ncc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1C	35677909	FFCBTALEGQEMHC-WQLSENKSSA-N	277.331	3.152	50	40	CGGB	
O=C(CBr)c1c(F)cccc1Br	163552393	JJQJALHQEOOIGX-UHFFFAOYSA-N	295.933	3.166	50	40	CGGB	
N#CC(C#N)=C1Nc2ccccc2[C@@H](c2ccccc2)N1	16478536	UMPNCPSZTWTBPT-MRXNPFEDSA-N	272.311	3.050	50	40	CGGB	
CCc1cc(C(=O)N/N=C2/C[C@@H]3CC[C@H]2C3)cs1	16990368	UPWMGETVMXCFRT-OSGWWAHMSA-N	262.378	3.216	50	40	CGGB	
CC(C)C[C@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	74600	TYHFTTTVSAFYBK-NSHDSACASA-N	296.326	3.009	50	40	CGGB	
O=C(Cl)c1ccc(N(CCCl)CCCl)cc1	1558022	IWHSVISTOFFXOA-UHFFFAOYSA-N	280.582	3.350	50	40	CGGB	
FC(F)(F)[C@@H]1CC[C@H](I)C1	256050331	DQNJZRXZYQXECL-UHNVWZDZSA-N	264.028	3.152	50	40	CGGB	
CC[C@H]1[C@H](CC)[C@@H]2c3ccccc3[C@@H]1[C@H]1C(=O)OC(=O)[C@H]21	104258021	RJMSBHKPHAFXQK-ABTPSQJZSA-N	284.355	3.249	50	40	CGGB	
CC(=O)N/N=C/c1cc(C)n(-c2c(C)cccc2C)c1C	28216676	HVYORHUJDYNOAT-VCHYOVAHSA-N	283.375	3.181	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)NC2CCCCCC2)o1	331512	YBOCGDJNBCOFRF-JLHYYAGUSA-N	272.348	3.334	50	40	CGGB	
O=C(CCc1ccccc1)N/N=C/c1c[nH]c2ccccc12	499174	MPNGNLYWDLAMOY-DEDYPNTBSA-N	291.354	3.251	50	40	CGGB	
O=C(NCc1ccccc1)[C@@H](Cl)c1ccccc1	3159403	PPKWFXHUJIGMNJ-AWEZNQCLSA-N	259.736	3.283	50	40	CGGB	
CCCC(=O)Nc1ccc(C(=O)[C@H](C)Cl)cc1	3457853	LGSAVTNHAIAUNT-VIFPVBQESA-N	253.729	3.235	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)o1)c1ccc(Cl)s1	5618413	HNHIHYZPQIOVDS-RIYZIHGNSA-N	282.752	3.457	50	40	CGGB	
CC(C)(C)OC(=O)C12CCC(CBr)(C1)C2	306145360	CJMGNRZIQKXKAW-UHFFFAOYSA-N	275.186	3.283	50	40	CGGB	
C[C@@H]1C[C@H](Br)CCN1C(=O)OC(C)(C)C	73656970	DSZDIMCIQZSYOF-RKDXNWHRSA-N	278.190	3.169	50	40	CGGB	
Cc1ccc2n1-c1ccccc1CN1C[C@@H](CCl)O[C@H]21	260746710	VNRCBDJWGOKSME-CZUORRHYSA-N	288.778	3.238	50	40	CGGB	
CC(C)c1ccc(C(=O)OCCBr)cc1	1570885	QKVHYNFVGIQQCQ-UHFFFAOYSA-N	271.154	3.362	50	40	CGGB	
Cc1cc(C)c(/C=N/NC(=O)c2cccc(O)c2)c(C)c1	3580538	YAMMPCKMPXLYAP-VCHYOVAHSA-N	282.343	3.081	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)n2nc(C)cc2C)c(C)c1	408976009	DODKFEMXIOPJEE-OQLLNIDSSA-N	295.342	3.064	50	40	CGGB	
BrCC1CCN(Cc2ccccc2)CC1	79436707	RHMQGJYVBQFUMX-UHFFFAOYSA-N	268.198	3.294	50	40	CGGB	
CC(C)(C)[Si](C)(C)ONC(=O)c1ccccc1	195752102	SGHFVSFJRLBGOM-UHFFFAOYSA-N	251.402	3.353	50	40	CGGB	
Fc1ccc(N2CC[C@@H](CBr)C2)cc1	96511420	UEJPRKPSSMLSHJ-VIFPVBQESA-N	258.134	3.047	50	40	CGGB	
N#Cc1ccc(OC[C@@H](Br)C(F)(F)F)cc1	82863599	CTMMZPXTPUTNLL-SECBINFHSA-N	294.070	3.263	50	40	CGGB	
CC1=CCCC(C)(C)[C@@H]1CC/C(C)=N\NC(N)=O	16920797	XZDSTFGWDLXECL-COOUDCDJSA-N	251.374	3.193	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1ccc(F)c(Br)c1	87846	YDMPTOYNXRSSNQ-WEVVVXLNSA-N	298.111	3.058	50	40	CGGB	
C[C@H](Cl)C(=O)c1ccc(Br)s1	36172554	SMCVZLQQDVOIHH-BYPYZUCNSA-N	253.548	3.321	50	40	CGGB	
CCOC(=O)/C(C#N)=C/Nc1cc(Cl)ccc1Cl	100234204	KUZKQVHRERHWSI-BQYQJAHWSA-N	285.130	3.376	50	40	CGGB	
CCCCCCNC(=O)/C(C#N)=C/c1ccccc1OC	2744628	IIWRKOKLEIYEMU-NTCAYCPXSA-N	286.375	3.299	50	40	CGGB	
N#C/C(=C\c1ccccc1F)S(=O)(=O)c1ccccc1	948024	OJJVTUKMIVWFGQ-GXDHUFHOSA-N	287.315	3.164	50	40	CGGB	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSC#N	12561912	FDGPAKWUGILGAQ-WOPDTQHZSA-N	255.383	3.205	50	40	CGGB	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CSC#N	12561914	FDGPAKWUGILGAQ-UTUOFQBUSA-N	255.383	3.205	50	40	CGGB	
ClCc1noc(-c2ccc(Br)cc2)n1	34955977	DJFUKRJFOXPFCT-UHFFFAOYSA-N	273.517	3.238	50	40	CGGB	
CC(C)c1[nH]nc2c1[C@H]([C@@H]1C=CCCC1)C(C#N)=C(N)O2	13635928	HZGFNBZQOYQPBT-ZYHUDNBSSA-N	284.363	3.059	50	40	CGGB	
CNc1ccc(/C=C(\C#N)C(=O)C(C)(C)C)cc1[N+](=O)[O-]	23217107	ASNMCVXMXRADAN-YRNVUSSQSA-N	287.319	3.159	50	40	CGGB	
O=S1(=O)C(CCl)=Cc2ccc3ccccc3c21	35260279	HGWCBUAMJJRLNV-UHFFFAOYSA-N	264.733	3.207	50	40	CGGB	
O=C(N/N=C\c1ccc(Cl)cc1)c1ccc(F)cc1	33297443	SNKOZBXZBBEESH-MFOYZWKCSA-N	276.698	3.243	50	40	CGGB	
O=C(CCl)c1cc(F)cc(Br)c1	84199307	JDXUFWGSACXJES-UHFFFAOYSA-N	251.482	3.010	50	40	CGGB	
FCCCN1CC[C@H](Oc2ccc(CCl)cc2)C1	1857791385	QOYJXCNBBBCHGL-AWEZNQCLSA-N	271.763	3.238	50	40	CGGB	
N#C/C(=C(/O)c1ccco1)c1nc2ccccc2[nH]1	101490087	CJUOVOSFUZHXRW-LCYFTJDESA-N	251.245	3.106	50	40	CGGB	
C/C(=N\NC(=O)c1cccc(C)c1O)C1CCCCC1	17007315	SOOHZLVEIDFJGP-SFQUDFHCSA-N	274.364	3.387	50	40	CGGB	
O[C@H](CBr)c1ccc(Cl)c(Cl)c1	6511477	ZFMARCNWWLHGAZ-MRVPVSSYSA-N	269.953	3.422	50	40	CGGB	
ClCc1noc(-c2cccc(Br)c2)n1	34955942	XNUULFUAZWVWPM-UHFFFAOYSA-N	273.517	3.238	50	40	CGGB	
CC(C)(C)NP(=O)(NC(C)(C)C)NC(C)(C)C	104105001	CXHPMJHIMVXUMK-UHFFFAOYSA-N	263.366	3.259	50	40	CGGB	
O=C(Cl)c1cc(F)c(Br)cc1F	38677749	OHDBFYOULUGQKS-UHFFFAOYSA-N	255.445	3.106	50	40	CGGB	
Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cccs1	580375	BXQCXQRAXFXMMD-CXUHLZMHSA-N	283.356	3.302	50	40	CGGB	
CC(C)Oc1ccc(-c2nnc(CCl)o2)cc1	20284822	XVOXEEHQVLBCOG-UHFFFAOYSA-N	252.701	3.263	50	40	CGGB	
CC(C)CCOC(=O)[C@@](C)(O)[C@@H](Cl)c1ccccc1	1734172	IUSYUECDBOEUSX-ZFWWWQNUSA-N	284.783	3.307	50	40	CGGB	
O=C(NCCCl)Nc1ccc(C(F)(F)F)cc1	1730587	LPEXSHHLKWCVRI-UHFFFAOYSA-N	266.650	3.066	50	40	CGGB	
CC(C)(O)C#CC(C)(C)OOC(C)(C)c1ccccc1	101430869	JGBRZHRYFZWUTG-UHFFFAOYSA-N	276.376	3.423	50	40	CGGB	
CN1[C@H]2C=C(c3ccccc3)[C@@H](Br)[C@H]1CC2	104112614	ZBGRZFSNNMYJRA-MRVWCRGKSA-N	278.193	3.310	50	40	CGGB	
C/C(=N\NC(=O)C1CCCCC1)c1ccc(C)s1	5618506	SPXQAYHHERBDIU-RVDMUPIBSA-N	264.394	3.477	50	40	CGGB	
O=C(c1cccs1)[C@@H](Br)CBr	307070358	FAWQXDHAVAESGR-YFKPBYRVSA-N	297.999	3.089	50	40	CGGB	
IC[C@@H]1CCc2ccccc2C1	71254639	GRNVNSSNONVUCZ-SECBINFHSA-N	272.129	3.227	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1cccc(N2CCCCC2)c1	34776882	GXPWWTHJLHDCFT-LLVKDONJSA-N	266.772	3.243	50	40	CGGB	
CC(=O)c1cccc(NC(=O)[C@@H](Br)C(C)C)c1	36963021	WGLPUEMSZBMKJZ-LBPRGKRZSA-N	298.180	3.247	50	40	CGGB	in-vitro
O=C(Cc1cccs1)N/N=C/c1c(F)cccc1Cl	72508	ZBJCNLUNORQWNG-LZYBPNLTSA-N	296.754	3.233	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccc(Cl)cc2)o1	5618426	UZCXZENEKTVMBI-OVCLIPMQSA-N	262.696	3.005	50	40	CGGB	
O=C(CCl)n1cc2c(n1)-c1cc(F)ccc1SC2	2568764	ZTJGBVWEWUBIIZ-UHFFFAOYSA-N	282.727	3.174	50	40	CGGB	
O=C(NNc1ccc(Cl)cc1)c1cccnc1Cl	480219	CFKZVYAWYUXFCF-UHFFFAOYSA-N	282.130	3.145	50	40	CGGB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)c2ccccc2O)C1	100011593	APJTXVJSIQTGHG-ZLMULJHYSA-N	284.359	3.410	50	40	CGGB	
C/C(=N/NC(=O)c1cccnc1)C12CC3CC(CC(C3)C1)C2	17024339	SHPNPYAVFURMKM-NDENLUEZSA-N	297.402	3.404	50	40	CGGB	
CCOC(=O)[C@H]1C=C(C#N)O[C@H](c2ccc(C)cc2)C1	4267478	WZYXVOAUCZQFLL-ZFWWWQNUSA-N	271.316	3.043	50	40	CGGB	biogenic
CN(C(=CC=O)N(C)c1ccccc1)c1ccccc1	160209	LALYPOYWZNNQJB-UHFFFAOYSA-N	266.344	3.300	50	40	CGGB	
Cn1cccc1CC(=O)N/N=C/c1ccc(C(C)(C)C)cc1	536390	UEJACGGKDILPOI-CPNJWEJPSA-N	297.402	3.015	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1C)c1cccs1	584524	YJJQVNHXSCOYQB-RVDMUPIBSA-N	258.346	3.211	50	40	CGGB	
N#C/C(=C\c1cccc2c1OCO2)c1ccc([N+](=O)[O-])cc1	84358589	YZZUMGZSQUPZGV-MDWZMJQESA-N	294.266	3.388	50	40	CGGB	
CCOc1ccccc1/C=N\NC(=O)Nc1ccccc1	33281867	VRHDCUJOZMFTBL-ATVHPVEESA-N	283.331	3.241	50	40	CGGB	
CC[C@H](C)Oc1ccc(/C=C(\C#N)C(=O)N2CCCC2)cc1	409369034	YNSYNPVHYCZKRD-AOHITCTBSA-N	298.386	3.393	50	40	CGGB	
C/C=C(/C)C(=O)N/N=C\c1cc(Cl)cc(Cl)c1O	17062586	UGIKJSHNVVJPHA-MBXOZXCLSA-N	287.146	3.115	50	40	CGGB	
COc1ccc(/N=N/N(C)C(=O)c2ccccc2)cc1	16979298	IWSWLSWYNWDMAS-WUKNDPDISA-N	269.304	3.466	50	40	CGGB	
C/C(CC(=O)NNc1ccccc1)=N\Nc1ccccc1	33728044	QTLGWFRBRJWQGK-GHRIWEEISA-N	282.347	3.008	50	40	CGGB	
O=C(Cl)c1cc(Cl)nc(-c2ccccc2)n1	52508186	CBZVDCDXBHGPCK-UHFFFAOYSA-N	253.088	3.176	50	40	CGGB	
N#C/C(=C/c1cccc(F)c1)C(=O)c1ccc2c(c1)OCO2	44028669	OZQKHGTUQVMMIS-MLPAPPSSSA-N	295.269	3.344	50	40	CGGB	
COC(=O)c1cc(C(F)(F)F)ccc1CBr	98210820	IMFUCSJKSFEVFB-UHFFFAOYSA-N	297.070	3.387	50	40	CGGB	
CC(C)(C)OC(=O)N[C@@H]1CC[C@H](CBr)C1	575440895	VYWILIRJCAZVBU-DTWKUNHWSA-N	278.190	3.075	50	40	CGGB	
O=[S@@](c1ccccc1)[C@@H](Cl)C1(O)CCCCC1	5064055	NZYSTWDIHAWZTR-SJKOYZFVSA-N	272.797	3.054	50	40	CGGB	
O=C(N/N=C/C=C/c1ccccc1)c1ccc(F)cc1	3525076	XZVGBUBIMJMGIB-ZTKKEOLVSA-N	268.291	3.255	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)cc1)c1ccc(F)cc1	5543492	UBDWPRMHFUSJPM-LDADJPATSA-N	270.307	3.288	50	40	CGGB	
O=C(N/N=C/c1cccs1)[C@H]1C[C@@H]1c1ccccc1	51278	HRCBXACBJFTMIL-OACWRPJVSA-N	270.357	3.002	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C)c1cccs1	100302553	VZCUVFYTBJAADC-ZIOCCMMSSA-N	276.405	3.415	50	40	CGGB	
CCCCCCCC(=O)N/N=C\c1ccc2c(c1)OCO2	101125595	KMSVSLGYGPOVFS-BOPFTXTBSA-N	290.363	3.226	50	40	CGGB	
CC(=O)O/N=C1\C=C/C(=C(\C#N)c2ccccc2)C=C1C	104256782	WBEDYKIWVKYCBI-IHBLQEGUSA-N	278.311	3.399	50	40	CGGB	
CC(C)COc1ccc(C(=O)N/N=C/c2ccoc2)cc1	15934148	GCWPTNBBYQKTLF-RQZCQDPDSA-N	286.331	3.078	50	40	CGGB	
O=C(O)[C@@H](Cl)Cc1cc(Cl)ccc1Cl	36205916	OJKJXJLMTGAREX-QMMMGPOBSA-N	253.512	3.228	50	40	CGGB	
COc1cc(CBr)c(F)c(F)c1C	98210759	LQHQSYCZWCWFFS-UHFFFAOYSA-N	251.070	3.177	50	40	CGGB	
COc1ccc(NC(=C(C#N)C#N)C(F)(F)Cl)cc1	92297	VTNNKBISQAJCFJ-UHFFFAOYSA-N	283.665	3.240	50	40	CGGB	
COc1c2occc2c(CCl)c2ccc(=O)oc12	1590836	NROGXMCPDLBWJB-UHFFFAOYSA-N	264.664	3.287	50	40	CGGB	
CC[C@H]1CCC/C1=N\NC(=O)CCc1ccccc1	12486599	YWLVIHIIBZSARF-AQTLKONXSA-N	258.365	3.302	50	40	CGGB	
CCOC(=O)c1c(N=C=S)c2cc(OC)ccc2n1C	71289338	HGJGZRIHMBNTTG-UHFFFAOYSA-N	290.344	3.098	50	40	CGGB	
O=C(NNc1ccccc1)c1cc(Cl)cnc1Cl	166850	PXBNARYNQKCXSK-UHFFFAOYSA-N	282.130	3.145	50	40	CGGB	
Cc1cc(C)c(OCC(=O)Cl)c(Br)c1	5697495	FOWACBMJPBYWHT-UHFFFAOYSA-N	277.545	3.210	50	40	CGGB	
CC(C)[C@H](Br)C(=O)N(C)c1ccccc1	19479226	LQSBQCHYDXEEBK-NSHDSACASA-N	270.170	3.069	50	40	CGGB	
COc1c2c(cc3ccc(=O)oc13)[C@H](Cl)[C@H](Cl)O2	1677690	XCBPACKOKJGRGO-QPUJVOFHSA-N	287.098	3.039	50	40	CGGB	
Cc1ccc(C(=O)NNc2ccc(C)cc2C)cc1	9498820	FBVFCRUPTQQHMX-UHFFFAOYSA-N	254.333	3.369	50	40	CGGB	
O=C(CCl)N1N=C(c2ccsc2)C[C@H]1c1ccco1	71924228	NWBNTIHXXKYHTO-NSHDSACASA-N	294.763	3.258	50	40	CGGB	
Cc1cc(C(=O)NN)c(C)n1-c1cccc(Cl)c1Cl	223703564	CVPZFDMHSMOSIB-UHFFFAOYSA-N	298.173	3.004	50	40	CGGB	
N#Cc1ccccc1-c1cc(CBr)on1	35323284	YQCWKGGFOAOGKM-UHFFFAOYSA-N	263.094	3.108	50	40	CGGB	in-vitro
CCN(CC)c1ccc(C(=O)N/N=C2/C[C@@H]3CC=C[C@@H]23)cc1	35477403	KQMLXEMDRGZESZ-KOFUXLBCSA-N	297.402	3.215	50	40	CGGB	
ClC[C@@H]1CN(Cc2c(Cl)cccc2Cl)CCO1	79387367	DWUIEUUTTIETLJ-SECBINFHSA-N	294.609	3.433	50	40	CGGB	
ICCCCOCc1ccccc1	34601086	GTQXIWCYQNTNIB-UHFFFAOYSA-N	290.144	3.418	50	40	CGGB	
O=C(CCCCCl)c1ccc(C2OCCO2)s1	43210353	BTXNWYNGKJGWHZ-UHFFFAOYSA-N	274.769	3.385	50	40	CGGB	
O=C(N/N=C/c1ccc2cccnc2c1)c1ccc(F)cc1	70135	LUQBVOYBCAXDJG-RGVLZGJSSA-N	293.301	3.138	50	40	CGGB	
CCO/C(C)=N\C1=C(C#N)CP(c2ccccc2)CC1	104157397	VPPFLNFBPYBRCS-AQTBWJFISA-N	286.315	3.430	50	40	CGGB	
CC(C)(CCl)C(=O)Nc1ccc(N2CCCC2)cc1	3116938	FRNUWPUYNIDVAE-UHFFFAOYSA-N	280.799	3.490	50	40	CGGB	
Cc1cc(C)c(N2CC[C@@H](Br)C2=O)c(C)c1	82606618	HPDOQSIHHINQIG-LLVKDONJSA-N	282.181	3.112	50	40	CGGB	in-vitro
COc1ccc(N2CCCCC2)c(NC(=O)[C@@H](C)Cl)c1	34776731	ALVKFASUQOJBQK-LLVKDONJSA-N	296.798	3.251	50	40	CGGB	
COc1ccc(/C=N/NC(=O)c2ccc(C)cc2)cc1C	289555	BTIHQVPQRDPPLK-WOJGMQOQSA-N	282.343	3.076	50	40	CGGB	
N#CC1=C(O)O[C@]2(C(=O)Nc3ccccc32)C2=C1CCCC2	97278	GTTDUANMCYGESI-QGZVFWFLSA-N	294.310	3.028	50	40	CGGB	
Cn1cccc1/C=C(/C#N)C(=O)Nc1cccc(Cl)c1	59117114	WBSWQRYKZYGGFG-FLIBITNWSA-N	285.734	3.224	50	40	CGGB	
CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)CBr)C2	104378126	UQVUYLPZSVMLRQ-KBVBSXBZSA-N	275.186	3.139	50	40	CGGB	
CCN(CC)C(=O)/C(C#N)=C\c1cccn1-c1ccccc1	408847732	OKEPGQKULMLIPC-SQFISAMPSA-N	293.370	3.253	50	40	CGGB	
Cc1oc(-c2ccc([N+](=O)[O-])cc2)nc1CCl	30677704	HNRFLLNBOLECJN-UHFFFAOYSA-N	252.657	3.297	50	40	CGGB	
O=C(CCl)Nc1oncc1-c1ccc(Cl)cc1	40478734	XTJBKZUFQJEXSZ-UHFFFAOYSA-N	271.103	3.172	50	40	CGGB	
N#Cc1cc(Br)c(CBr)cc1F	169798096	UUBJMNZSXXWTKU-UHFFFAOYSA-N	292.933	3.355	50	40	CGGB	
CC(C)[C@H](Br)C(=O)N1CCCc2ccccc21	19488216	ZKGIZBNYWFSKCD-ZDUSSCGKSA-N	296.208	3.385	50	40	CGGB	
CCn1c(C)cc(/C=N/NC(=O)c2ccc(C)cc2)c1C	409069814	WWKOPVRBTQZMDM-WOJGMQOQSA-N	283.375	3.197	50	40	CGGB	
CC[C@@H](C)NC(=O)/C(C#N)=C/C=C/c1ccccc1	408804585	AYHZELQNFLOSKL-NSUFTXEDSA-N	254.333	3.064	50	40	CGGB	
Cc1cc(Cl)c(O)c(/C=N/NC(=O)c2cccs2)c1	569169	ZVEPHRKXCFUFKJ-VIZOYTHASA-N	294.763	3.179	50	40	CGGB	
C=CCOc1cccc(/C=N/NC(=O)c2cccs2)c1	8044646	AUKOVKWPLQMFNT-LFIBNONCSA-N	286.356	3.077	50	40	CGGB	
O=P(Cl)(Cl)ON(CCCl)CCCl	584578412	WQEZMDHZYOSZHH-UHFFFAOYSA-N	274.899	3.283	50	40	CGGB	
O=C(N[C@@H](Cl)C(Cl)(Cl)Cl)c1ccccc1	4458670	BEFNEVLHZDWSQR-MRVPVSSYSA-N	286.973	3.352	50	40	CGGB	
CCN(CC)C(=O)/C(C#N)=C/c1ccc(N2CCCC2)cc1	59105190	CAXHMUJAYCRSGE-DTQAZKPQSA-N	297.402	3.062	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2cccc(O)c2)cc1	211453003	CAQZRKAXHVTJLF-ZROIWOOFSA-N	278.311	3.246	50	40	CGGB	
Cc1ccc(C[C@@H](Br)C(=O)O)cc1Cl	76447078	VOSAKBLFFLKGND-MRVPVSSYSA-N	277.545	3.039	50	40	CGGB	
Cc1ccc([C@@H]2C(C#N)=C(N)SC3=C2C(=O)CCC3)o1	19827336	ZOLJSKITHSLMLR-ZDUSSCGKSA-N	286.356	3.119	50	40	CGGB	
CC(C)(C)c1ccc(/C=N/NC(=O)c2cccc(O)c2)cc1	3580576	QBYOHKUNMVPEKY-XDHOZWIPSA-N	296.370	3.454	50	40	CGGB	
COc1ccc2c(c1)C[C@H](C)C/C2=N\NC(=O)c1ccco1	62662	XMYAAEJVBOJWNL-IRPICPOESA-N	298.342	3.005	50	40	CGGB	
CC(=O)Oc1ccccc1C(=O)C(C)(C)CCl	575361638	ASEGHFBZEXMUHV-UHFFFAOYSA-N	254.713	3.060	50	40	CGGB	
CCCC[C@H](N)CSSC[C@@H](N)CCCC	1635079	RZBYAJLLZSNUFB-RYUDHWBXSA-N	264.504	3.403	50	40	CGGB	
Cc1c(Cl)cc(Cl)c2nc(CCl)cc(=O)n12	3268574	SSYFWLCJGRRQPZ-UHFFFAOYSA-N	277.538	3.049	50	40	CGGB	
CCc1ccc(-n2c(C)cc(/C=N/NC(C)=O)c2C)cc1	408760583	BEKVBCRVPZVSKR-WOJGMQOQSA-N	283.375	3.127	50	40	CGGB	
O=C(CBr)c1ccccc1OCC(F)(F)F	169795961	CXAGDMAWPGYDMP-UHFFFAOYSA-N	297.070	3.205	50	40	CGGB	
CCOc1cc(Br)c(/C=C/C#N)cc1OC	6155329	DZVLNWCFXPNRIS-SNAWJCMRSA-N	282.137	3.393	50	40	CGGB	
O=C(N[C@H](CCl)c1ccccc1)c1ccccc1	5604210	TXBAVMNXJHXYCM-CQSZACIVSA-N	259.736	3.397	50	40	CGGB	
N#C/C(=C\C=C(/Cl)c1ccc(Cl)cc1)C(=O)O	33414727	CZUFLFTWQQXNQN-HKHGSBPZSA-N	268.099	3.454	50	40	CGGB	
O=C(CCl)Nc1nc(-c2cccs2)cs1	875017	MOSQPGNLODTNJR-UHFFFAOYSA-N	258.755	3.049	50	40	CGGB	
Cc1cc2[n+](c3ccccc13)[C@@H](CBr)CS2	1437045	ZMPHYFRHCNRLRX-JTQLQIEISA-N	295.225	3.477	50	40	CGGB	
COc1ccc(/C=N/NC(=O)Cc2ccc(C)c(C)c2)cc1	408566183	DYZZALZFJRMIRD-XDHOZWIPSA-N	296.370	3.005	50	40	CGGB	
N#Cc1ccc(CBr)c(C(F)(F)F)c1	97442040	UTIBFWZBRANTIA-UHFFFAOYSA-N	264.044	3.472	50	40	CGGB	
CC(=S)N/C=C(\C#N)c1nc2ccccc2s1	5855175	AKAWTXVMGNKRGB-VQHVLOKHSA-N	259.359	3.098	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)c2ccco2)s1	5477365	MROLFZZZAZGDDO-NTEUORMPSA-N	262.334	3.058	50	40	CGGB	
O=C(N/N=C1/C[C@H]2CC[C@@H]1C2)c1ccc(OC(F)F)cc1	6829003	LWMYVTQPLFUGFR-CGYHMVOKSA-N	294.301	3.194	50	40	CGGB	
C/C(=N/NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccc(F)cc1	13325296	DFDBIXCFGJMKRG-POHDFXHOSA-N	296.345	3.470	50	40	CGGB	
CC[C@@H](C)n1cc(/C=N/NC(C)=O)c2ccccc21	409014234	WRQUQSQWCSXQAD-LKBVRNOZSA-N	257.337	3.082	50	40	CGGB	
N#CC1=C[C@H]2C[C@@H]1c1ccc(I)cc12	45071095	HIZRCBRFZUHSPH-CPCISQLKSA-N	293.107	3.326	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)o1)c1ccc(C)cc1	13965684	MFQPRXNJCPJBKV-FOWTUZBSSA-N	256.305	3.050	50	40	CGGB	
CC1(C)CC(CI)CC(C)(C)O1	306874876	FDJAWQGBTHAEGB-UHFFFAOYSA-N	282.165	3.405	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2cccc(O)c2)cc1	216488756	BQIMAXOGVNHIOT-NTEUORMPSA-N	251.285	3.465	50	40	CGGB	
CCCCCCCC(=O)N/N=C/c1cccc(O)c1	2691816	DLDRJHHAMFYZKB-FOWTUZBSSA-N	262.353	3.203	50	40	CGGB	
O=C(c1ccccc1)[C@@H]1O[C@]1(CCl)c1ccccc1	510008	DFVPJGHZWCBBRN-JKSUJKDBSA-N	272.731	3.402	50	40	CGGB	
CC(C)=NNC(=O)c1c(-c2ccccc2Cl)noc1C	503378	IKVVGOISANDYNP-UHFFFAOYSA-N	291.738	3.429	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@@H]2CC[C@@H]1C2)[C@@H]1C[C@@H]1c1ccccc1	104322390	MAYMNKZQJBDATR-MTDSEPJBSA-N	282.387	3.328	50	40	CGGB	
Cc1ccc(CC(=O)N/N=C/c2ccccc2C)c(C)c1	20194895	QIHAJIMDCLJIGV-XDHOZWIPSA-N	280.371	3.305	50	40	CGGB	
CC1(C)C[C@@]23CC=CC[C@]2(C1)[C@H](Cl)S(=O)(=O)C3	45071187	AMCLXVINJFAWJQ-RTXFEEFZSA-N	274.813	3.123	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1	493570	QZOOCJGGAOOHEK-YBFXNURJSA-N	277.327	3.240	50	40	CGGB	
N#C/C(=C/c1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1	12367910	XQQQEGKTKATSSO-LCYFTJDESA-N	266.256	3.365	50	40	CGGB	
Cc1ccc(NC(=O)O/N=C(/Cl)CCl)cc1	100228743	DIJIZQHVRWQDJF-NTEUORMPSA-N	261.108	3.335	50	40	CGGB	
CC(C)=NNC(=O)CSCc1ccc(Cl)cc1	4402188	JCDRECLCWQUJTO-UHFFFAOYSA-N	270.785	3.085	50	40	CGGB	
O=C(Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	95671227	FUWJMSXDKGZFFT-UHFFFAOYSA-N	298.944	3.489	50	40	CGGB	
O=C(Cc1ccccc1)NN=C1CCCCCCC1	5373278	IUMGNBUXQAUSKC-UHFFFAOYSA-N	258.365	3.446	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1Cl	6033655	GPYZTEQXDLRBCV-RQZCQDPDSA-N	288.734	3.118	50	40	CGGB	
C/C(=N\NC(=O)N[C@H](C)c1ccccc1)c1ccccc1	4599520	VVKQECSTCGOPKZ-DVDIPCOMSA-N	281.359	3.471	50	40	CGGB	
Br[C@H]1CCCN(Cc2ccccc2)C1	73652543	HZMKHYIGONDYCG-LBPRGKRZSA-N	254.171	3.046	50	40	CGGB	
CNC(=O)/C(C#N)=C\c1ccc2c(c1)[C@H](C)CC(C)(C)N2C	208194930	XGWBCISUMVFZNT-UGMNDJHYSA-N	297.402	3.062	50	40	CGGB	
C[C@@]12C[C@@H]3C[C@@](CBr)(C1)C[C@@](C(=O)O)(C3)C2	100012868	GRZLSJBTOLRGFW-OJAKKHQRSA-N	287.197	3.443	50	40	CGGB	
COc1cccc(NNC(=O)Nc2ccc(Cl)cc2)c1	8778195	NYZYKKLUEZMWKS-UHFFFAOYSA-N	291.738	3.497	50	40	CGGB	
C=CCSC1=C(C#N)[C@@H](c2cccs2)CC(=O)N1	409128062	HJFHPOLZTFBRMR-VIFPVBQESA-N	276.386	3.006	50	40	CGGB	
CC[C@@H](NC(=O)CCl)c1ccc(Br)cc1	4200461	OWCKJSSTWUEOET-SNVBAGLBSA-N	290.588	3.255	50	40	CGGB	
CC/C(C)=N/NC(=O)COc1cc(C)ccc1C(C)C	5119652	JKJJWNDZVFMXEI-GHRIWEEISA-N	276.380	3.399	50	40	CGGB	
Cc1ccc(NCC(=O)N/N=C/C=C/c2ccccc2)cc1	4711884	NHDPWODVUJZIST-IYYWNBDZSA-N	293.370	3.222	50	40	CGGB	
Cc1ccc(/C=C/C(=O)N/N=C/c2ccc(C)cc2)cc1	409059705	NLRZFOZQJHTPGH-DUPDGBOPSA-N	278.355	3.467	50	40	CGGB	
Cc1cccc(C)c1-n1c(C)cc(/C=C(\C#N)C(N)=O)c1C	98086497	AEQUOKSRNVNTQM-CXUHLZMHSA-N	293.370	3.103	50	40	CGGB	
Cc1nc(NC(=O)CCl)sc1-c1ccccc1	95221157	PLKBTQKFQZODGK-UHFFFAOYSA-N	266.753	3.296	50	40	CGGB	
Cc1ccc(C(=O)N/N=C\c2ccccc2Cl)cc1	5329152	BPBVPNMMKMGPOB-YVLHZVERSA-N	272.735	3.412	50	40	CGGB	
O=C(N/N=C1/C[C@@H]2CC[C@@H]1C2)c1cc2ccccc2cc1O	102181737	GUXLIZBICPCSSH-LALNKXPRSA-N	294.354	3.451	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@@H]2CC[C@@H]1C2)c1ccc(Cl)cc1	102249636	UMQZHWOILATFLS-OBFQSAHLSA-N	276.767	3.492	50	40	CGGB	
CCCOc1ccc2ccccc2c1/C=C(\C#N)C(N)=O	408872974	QCKCDYTXQINZBY-JLHYYAGUSA-N	280.327	3.021	50	40	CGGB	
N#C/C(=C/c1ccc(O)c(O)c1)c1ccc([N+](=O)[O-])cc1	195819972	PBMPMXGSBGFXEO-GHXNOFRVSA-N	282.255	3.070	50	40	CGGB	
Cc1cccc(C)c1NC(=O)CCBr	2243023	GPYRMYQULGDTJG-UHFFFAOYSA-N	256.143	3.027	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2ccccc2Cl)cc1	61825	GPZQXRFPBIYCMQ-LICLKQGHSA-N	272.735	3.412	50	40	CGGB	
CN(C)C(=O)/C(C#N)=C\c1ccc(Sc2ccccc2)o1	59334967	PUEZHLUZGKDACX-BENRWUELSA-N	298.367	3.426	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C\c1ccccc1[N+](=O)[O-]	12855694	FFOBHYRKCYFUFD-FLIBITNWSA-N	258.277	3.117	50	40	CGGB	
CCCC[C@H](/C=N/NC(=O)c1ccccc1O)CC	4091405	KBYAJEIPSUUDKV-PILJQMSFSA-N	262.353	3.324	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccco2)c(Cl)c1	9190586	WAZFABKQQHUMRN-OVCLIPMQSA-N	262.696	3.005	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1[C@H]2CCCC[C@]12C)c1ccccc1	100176990	DKRWRDYTHLLZCM-PPXCLJLUSA-N	270.376	3.353	50	40	CGGB	
Cc1ccc(C(=O)N/N=C2\C[C@H]3CC[C@H]2C3)cc1C	106361759	QSIOOSCBYCZDEN-YXEAAEFPSA-N	256.349	3.209	50	40	CGGB	
O=C1C[C@H](C(=O)Cl)C[C@H]1c1ccccc1OC(F)F	57328316	GFJLMYCNKSKMDD-APPZFPTMSA-N	288.677	3.116	50	40	CGGB	
CCOP(=O)(OCC)/C(C#N)=C\c1ccoc1	13139316	DRQVRDMZTZWQJR-XFFZJAGNSA-N	255.210	3.410	50	40	CGGB	
N#C/C(=C/c1ccc(F)cc1)C(=O)Nc1ccccc1	35240066	SIFHWWWGYLHJME-RAXLEYEMSA-N	266.275	3.371	50	40	CGGB	
NN(C(=O)C1CCCCC1)c1nc2ccccc2s1	139529	QUGULWOWTYYJDH-UHFFFAOYSA-N	275.377	3.083	50	40	CGGB	
C[C@H]1CCc2c(sc3nc(CCl)nc(N)c23)C1	1425755	XGUMGXVSTFXNBK-LURJTMIESA-N	267.785	3.137	50	40	CGGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccc(C#N)cc1	111677254	KXRXSPTZPCSVNL-YBEGLDIGSA-N	287.322	3.412	50	40	CGGB	
CCOP(=O)(OCC)/C(C#N)=C\c1ccco1	17212236	RFSBJTNVKBBVCS-FLIBITNWSA-N	255.210	3.410	50	40	CGGB	
CCOc1cccc(/C=C(\C#N)C(=O)C(C)C)c1OC	44027125	CBKYCAJWKHYBMM-UKTHLTGXSA-N	273.332	3.226	50	40	CGGB	
COc1cc(/C=C(\C#N)C(=O)c2ccsc2)ccc1O	44027892	VAWYERAWSNEMTJ-WUXMJOGZSA-N	285.324	3.252	50	40	CGGB	
Clc1cccc2c1O[C@H](CI)C2	218743454	PGBKTHFOMAYGAH-ZETCQYMHSA-N	294.519	3.079	50	40	CGGB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)c2cccnc2)C1	17859555	WTKJNFMFGQQAGY-MIKWNVPKSA-N	269.348	3.100	50	40	CGGB	
O=C(CCC1CCCC1)NNC(=O)c1cccc(Cl)c1	505665	VLUYUXDUJNLPMM-UHFFFAOYSA-N	294.782	3.071	50	40	CGGB	
CCc1c2c(cc3c1[nH]c1ccccc13)C(=O)OC2=O	104225287	KYWZPMIPGGKSFL-UHFFFAOYSA-N	265.268	3.194	50	40	CGGB	
O=C(CCl)Nc1ccc(N2CCCC2)c(Cl)c1	8701865	CIFYPRSSOZBLGE-UHFFFAOYSA-N	273.163	3.118	50	40	CGGB	
O=C(CCl)NCC1(c2ccccc2)CCCCC1	57214345	PBLCEEDHRQRCMT-UHFFFAOYSA-N	265.784	3.244	50	40	CGGB	
C[C@@H](/C=N/NC(=O)c1ccccc1F)c1ccccc1	5746922	ULRDRWIFLOBHCQ-HWQJWEFDSA-N	270.307	3.345	50	40	CGGB	
CCCC/C(C)=N/NC(=O)c1c(C)nc2sccn12	408892819	JVMUQTUDHXGRJR-OQLLNIDSSA-N	278.381	3.000	50	40	CGGB	
Cc1ccc(C(=O)N/N=C\c2ccc3ccccc3c2)cn1	30802986	CWNNJBCNZDJLCO-JAIQZWGSSA-N	289.338	3.307	50	40	CGGB	
CCC[C@H](Br)C(=O)NCCCCC(C)C	72221201	IENGYCUACNSCEX-NSHDSACASA-N	278.234	3.493	50	40	CGGB	
N#CC(C#N)=C/C=C(/c1ccccc1)N1CCSCC1	5680174	YJXXIDXTLAKCLF-APSNUPSMSA-N	281.384	3.050	50	40	CGGB	
CCOC(=O)NN=C(c1ccccc1)c1ccccc1	1694301	VLCNWYFZEIJXGW-UHFFFAOYSA-N	268.316	3.185	50	40	CGGB	
C/C(=N/NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(O)cc1	13325290	NJQRAQPIFFOOQH-KWOWTXELSA-N	294.354	3.036	50	40	CGGB	
COc1cc(C(=O)[C@@H](C)Cl)ccc1Br	238333030	LTOLHALHZOVNLU-ZCFIWIBFSA-N	277.545	3.268	50	40	CGGB	
ClCCN(CCCl)C[C@@H]1CCCN2CCCC[C@@H]12	5631018	CKMVJJWPYVVOEX-KBPBESRZSA-N	293.282	3.031	50	40	CGGB	biogenic
COc1c(Br)cccc1CBr	42412549	JMASIRNBPZSWLQ-UHFFFAOYSA-N	279.959	3.353	50	40	CGGB	in-vitro
O=C(O)c1ccc(CBr)c(C(F)(F)F)c1	59773571	CMNCOLQPUHQRCN-UHFFFAOYSA-N	283.043	3.299	50	40	CGGB	
FC(F)(Br)C(F)(F)CCOCCCl	98210579	CXROYDVEBJYCAC-UHFFFAOYSA-N	287.478	3.255	50	40	CGGB	
O=C(N/N=C/c1ccc(-c2ccccc2)o1)c1ccncc1	568215	FEYWJDZFTHBBOG-XDHOZWIPSA-N	291.310	3.106	50	40	CGGB	
O=C(N/N=C/c1ccccc1F)c1c[nH]c2ccccc12	369434	UZQBUVNBMPQLHW-DJKKODMXSA-N	281.290	3.071	50	40	CGGB	
O=C(N/N=C/[C@@H]1CC=CCC1)c1ccc(Cl)cc1	5944653	CAUCHAPIPDINLR-HPUUJOOBSA-N	262.740	3.412	50	40	CGGB	
CC(/C=N/NC(=O)CNc1ccccc1)=C\c1ccccc1	5260569	LPGJTINXFSCYDS-HIBZGYDWSA-N	293.370	3.304	50	40	CGGB	
COC(=O)[C@H](Cl)c1cccc(Cl)c1Cl	50977689	NKNAHSMAOKVDDU-MRVPVSSYSA-N	253.512	3.446	50	40	CGGB	in-vitro
CN(Cc1ccc(Cl)cc1Cl)C(=O)CCl	20696	OKXWFBXXEOEWAM-UHFFFAOYSA-N	266.555	3.191	50	40	CGGB	
C/C(=N\NC(=O)COc1cc(C)cc(C)c1)c1ccccc1	175049	NAKXWDBQVUXQBB-XDJHFCHBSA-N	296.370	3.223	50	40	CGGB	
COc1cc(C(C)=O)ccc1OCCCBr	34959608	UISSKLNYXVTSHO-UHFFFAOYSA-N	287.153	3.062	50	40	CGGB	
Fc1ccccc1Cn1cc(Cl)c(N=C=S)n1	2536530	BALYYXAJEYZNFD-UHFFFAOYSA-N	267.716	3.458	50	40	CGGB	
O=C(NNc1ncnc2ccccc12)c1cccc(Cl)c1	3423866	HLUGXSOUOOYBRE-UHFFFAOYSA-N	298.733	3.040	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/c1ccc2ccccc2c1O	6022853	PBLUUPBKLDCSJP-LICLKQGHSA-N	286.331	3.404	50	40	CGGB	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccncc1	98053266	WHHCELCBZQQEPI-FMIVXFBMSA-N	283.718	3.281	50	40	CGGB	
ClCCc1ncc2ccc(Br)cc2n1	307448025	KYFBQLIFBHAPRW-UHFFFAOYSA-N	271.545	3.174	50	40	CGGB	
O=C(N/N=C/c1ccc(O)cc1)Nc1cccc(Cl)c1	94003	SXWNBFARSRTTFB-CXUHLZMHSA-N	289.722	3.201	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@@H]2C=C[C@H]1C2)c1ccc(Cl)cc1	5344401	KXFFMUXKERWHAO-JVCAHVTPSA-N	274.751	3.268	50	40	CGGB	
N#C/C(=C/C=C(\Cl)c1ccc(Cl)cc1)C(=O)O	2572973	CZUFLFTWQQXNQN-MVCJUDCXSA-N	268.099	3.454	50	40	CGGB	
COc1cccc(-c2nc(CCl)c(C)o2)c1OC	39320629	RFHAIKYUCAVBRI-UHFFFAOYSA-N	267.712	3.406	50	40	CGGB	
Cc1ccc(NC=C(C#N)C#N)c2c1CC(C)(C)O2	5212453	YRXLMHPHYQJYRH-UHFFFAOYSA-N	253.305	3.051	50	40	CGGB	
Cc1ccc(C(=O)N/N=C\c2ccc(C(C)C)cc2)cn1	30803190	HGSBIISYUZFKKE-GRSHGNNSSA-N	281.359	3.277	50	40	CGGB	
O=C1O[C@@H](Br)c2c1cccc2C(F)(F)F	169797467	ZYXVFMYWCSIVJU-SSDOTTSWSA-N	281.027	3.269	50	40	CGGB	
O=C(OCCBr)c1cccc2ccccc12	1689269	DKKOAGFCSSFNCD-UHFFFAOYSA-N	279.133	3.392	50	40	CGGB	
CC1(C)C[C@@]23CC=CC[C@@]2(C1)[C@H](Cl)S(=O)(=O)C3	104291816	AMCLXVINJFAWJQ-RAIGVLPGSA-N	274.813	3.123	50	40	CGGB	
CSc1ccc(/C=N/NC(=O)c2ccccc2F)cc1	3475358	UWIQJBFFESFLAG-LICLKQGHSA-N	288.347	3.312	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1C)c1ccc(C)cc1	4599697	KDJVQTCMLJJIJF-NBVRZTHBSA-N	266.344	3.457	50	40	CGGB	
CNc1ccccc1[C@H]1CC[C@H](Cl)C[C@@H]1C=O	71603246	UPGQKPRQSWVTIL-WOPDTQHZSA-N	251.757	3.418	50	40	CGGB	
CCO[Si](CCCO[Si](C)(C)C)(OCC)OCC	199922066	MORUHSGHDJQABD-UHFFFAOYSA-N	294.540	3.276	50	40	CGGB	
O=C1[C@H](Br)CCN1[C@@H]1CCCc2ccccc21	104268548	NYKHGFUZAQEWPG-CHWSQXEVSA-N	294.192	3.060	50	40	CGGB	in-vitro
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N/N=C\c1ccccc1O)C2	16805089	SFGRYJPIYZKPJI-DDZZECDZSA-N	298.386	3.225	50	40	CGGB	
O=[N+]([O-])c1ccc(CBr)c2ncccc12	20280974	LAKZXAOBUMEYGY-UHFFFAOYSA-N	267.082	3.038	50	40	CGGB	biogenic
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N\NC(=O)c1ccccc1O	105532391	MHMOFKDAGZUTBJ-QHQWKTPNSA-N	284.359	3.100	50	40	CGGB	
COc1c(C)cc(Br)c(C)c1C(=O)Cl	57339744	YIJBPQFNMBUGIS-UHFFFAOYSA-N	277.545	3.454	50	40	CGGB	
Cc1cc(NC(=O)/C(C#N)=C/c2ccc3[nH]ccc3c2)no1	44903502	RALGPNFJSFBBRW-MDWZMJQESA-N	292.298	3.010	50	40	CGGB	
O=C(Cc1c(F)cccc1Cl)N/N=C/c1cccs1	15934301	MNUFHOQBBCGCAH-LZYBPNLTSA-N	296.754	3.233	50	40	CGGB	
CC(C)COc1ccc(/C=N\NC(=O)c2ccco2)cc1	408600172	ABXNZQVMDDPNHZ-YVLHZVERSA-N	286.331	3.078	50	40	CGGB	
Cc1c(Cl)cccc1C[C@H](Br)C(=O)O	76447062	BKUNFYUVFFIIMP-QMMMGPOBSA-N	277.545	3.039	50	40	CGGB	
N#C/C(=C\[C@@H]1CC=CCC1)C(=O)NCc1ccccc1	574640	FJLYATPUENLSJO-DSQDWWTGSA-N	266.344	3.109	50	40	CGGB	
Cc1cccc(OCC(=O)N/N=C2\CCC[C@@H](C)C2)c1	584914	PMPKWVWCFAPXQA-YVYFARNLSA-N	274.364	3.056	50	40	CGGB	
CNc1ccccc1C(=O)N/N=C/C=C\c1ccccc1	17024622	MTSBRDPBWBAJEY-UBNBQGMTSA-N	279.343	3.157	50	40	CGGB	
N#C/C(=C\c1csc(C2CC2)n1)c1ccccn1	66405276	MMIKLWJZPVVEMT-YRNVUSSQSA-N	253.330	3.480	50	40	CGGB	
O=C(CCc1ccccc1)N/N=C/c1ccc(Cl)cc1	580541	LNOWVCGMSHABCS-LDADJPATSA-N	286.762	3.423	50	40	CGGB	
O=C(N/N=C/c1ccc(Cl)s1)c1ccc(F)cc1	5672573	WAPWZKMITIXEMR-VIZOYTHASA-N	282.727	3.305	50	40	CGGB	
Cc1ccc(NC(=O)N(CCCl)N=O)c(C)c1	4991394	AAKRLQUKNFLVIS-UHFFFAOYSA-N	255.705	3.058	50	40	CGGB	
C/C(=N\NC(=O)CNc1ccccc1)c1ccc(C)cc1C	7008965	PYLHDZDZPMFHMD-HMMYKYKNSA-N	295.386	3.256	50	40	CGGB	
Cc1ccccc1NC(=O)Cc1nc(CCl)cs1	3331450	HZBVELBOHCAIDT-UHFFFAOYSA-N	280.780	3.372	50	40	CGGB	in-vitro
BrCCSc1nc2ccccc2o1	3882860	DWLOBNUMNJQEDN-UHFFFAOYSA-N	258.140	3.315	50	40	CGGB	
CC(C)Oc1ccc(/C=C(/C#N)C(=O)NC2CCCC2)cc1	98008667	LBUQPBIXPXLKIT-PTNGSMBKSA-N	298.386	3.440	50	40	CGGB	
N#C/C(=C/c1ccc(C#N)cc1)c1nc2ccccc2[nH]1	4535369	NHYFEKFQPKPKMQ-ZROIWOOFSA-N	270.295	3.499	50	40	CGGB	
O=C(NNc1cccc(Cl)n1)Nc1ccc(F)cc1	480139	LAXUMKMYFLSZDQ-UHFFFAOYSA-N	280.690	3.023	50	40	CGGB	
O=C(CSc1ccccc1)N/N=C/c1ccccc1F	59159138	IETHQGIBMOKBPT-LICLKQGHSA-N	288.347	3.068	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C/c1cc2ccccc2[nH]c1=O	27542575	PFPFXKFWYBTXPO-UKTHLTGXSA-N	280.327	3.050	50	40	CGGB	
CCCCCCCC(=O)NNC1=CC(=O)CC(C)(C)C1	98045163	YAMRAWRSBKXYHG-UHFFFAOYSA-N	280.412	3.241	50	40	CGGB	
Cc1ccc(SSCCC[S@](=O)O)cc1	17190121	UGNFNTMQYJLCFQ-UHFFFAOYSA-N	262.421	3.347	50	40	CGGB	
N#CC1=C(N)S[C@@H](C(=O)c2ccccc2)[C@H]1c1ccco1	20624483	YDCSSCJPAFTYFD-UKRRQHHQSA-N	296.351	3.055	50	40	CGGB	
[C-]#[N+][C@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)OC	104899712	DXQABULWMCDHAN-QGZVFWFLSA-N	295.338	3.269	50	40	CGGB	
CC(C)(C)OC(=O)n1ccc(CBr)c1	114965484	NMSPYSGAKJYYSG-UHFFFAOYSA-N	260.131	3.166	50	40	CGGB	
COc1cc(/C=C(\C#N)C(=O)C(C)(C)C)cc(OC)c1	13141562	JIPPEGMIYRYOQO-WUXMJOGZSA-N	273.332	3.226	50	40	CGGB	
COc1ccc2nc(/C(C#N)=C\c3ccoc3)[nH]c2c1	409393563	YNWYNVVCLGCGHD-WDZFZDKYSA-N	265.272	3.229	50	40	CGGB	
N#C/C(=C\c1cccc(F)c1)C(=O)c1ccc2c(c1)OCO2	44028668	OZQKHGTUQVMMIS-AWNIVKPZSA-N	295.269	3.344	50	40	CGGB	
O=C(O)C12C[C@H]3C[C@@H](CC(CCBr)(C3)C1)C2	100012863	ZRVHQPVFIIJIAI-WPMGSTCASA-N	287.197	3.443	50	40	CGGB	
COC(=O)/C(C#N)=C/c1ccc(-c2ccc(OC)cc2)o1	272244	LPEVIYVRRLUDFX-FMIVXFBMSA-N	283.283	3.035	50	40	CGGB	
Cc1cc(C)c(C(Cl)Cl)c(C)c1/C=N/NC(N)=O	2761110	JMWWOZMXWLFNTJ-FZSIALSZSA-N	288.178	3.090	50	40	CGGB	
CC(C)Oc1ccccc1/C=C(\C#N)C(=O)N1CCCC1	6538757	GPTIEEWSMOXYRJ-RVDMUPIBSA-N	284.359	3.003	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@H]2C=C[C@H]1C2)c1ccc(Cl)cc1	100956346	KXFFMUXKERWHAO-FBAGKHPPSA-N	274.751	3.268	50	40	CGGB	
CCC[C@H]1[C@H]2C[C@H](C)CC=C2C(C#N)=C(N)C1(C#N)C#N	34897476	UZVWCYJDXOXVAJ-ZLDLUXBVSA-N	280.375	3.159	50	40	CGGB	
CCC(CC)=NNC(=O)c1ccc2ccccc2n1	20985889	VYZLKCWDAKOCEO-UHFFFAOYSA-N	255.321	3.141	50	40	CGGB	
COc1ccccc1NC(=O)NNc1ccc(Cl)cc1	12767079	UHEDDFZUQHAQMG-UHFFFAOYSA-N	291.738	3.497	50	40	CGGB	
CC/C(=N\NC(=O)c1ccco1)c1ccc(Cl)cc1	5385035	UUFRTBBKRPUPNI-FOWTUZBSSA-N	276.723	3.477	50	40	CGGB	
Nc1nc(CCl)nc2sc3c(c12)CCCCC3	7986306	GVIHGUXIETVAQF-UHFFFAOYSA-N	267.785	3.281	50	40	CGGB	
O=C(Cl)c1c(F)c(F)cc(Br)c1F	75914892	UCSDCHSYLUPTHN-UHFFFAOYSA-N	273.435	3.245	50	40	CGGB	
O=C(CCCC[C@@H]1CCSS1)NCc1ccccn1	72777026	XHWZGUSGOAPHCL-CYBMUJFWSA-N	296.461	3.412	50	40	CGGB	
COc1cc(F)c(CBr)cc1Br	97437910	UTGXJADXRKNETF-UHFFFAOYSA-N	297.949	3.492	50	40	CGGB	
O=C(O)[C@H](Cl)Cc1ccc(Cl)cc1Cl	165199	PYZLKXIREHHSRN-MRVPVSSYSA-N	253.512	3.228	50	40	CGGB	
COc1ccc(CC(=O)N/N=C(\C)c2ccc(C)cc2)cc1	5277263	XKRHRVGBHTXCFJ-XMHGGMMESA-N	296.370	3.087	50	40	CGGB	
Cc1c(Cl)cccc1NCC(=O)NN=C1CCCC1	586207	QSOJRAJXJTUJCK-UHFFFAOYSA-N	279.771	3.107	50	40	CGGB	
COc1ccc(CBr)c(CBr)c1	117915427	PCVGSVPBMIEQQK-UHFFFAOYSA-N	293.986	3.485	50	40	CGGB	
Cc1cc(C(=O)NN(c2ccccc2)c2ccccc2)no1	45165834	YUUDSOAIQKKTBS-UHFFFAOYSA-N	293.326	3.466	50	40	CGGB	
COc1cccc(NC(=O)/C(C#N)=C\c2ccccc2F)c1	59133116	HRCCRJXLTGCHPE-LCYFTJDESA-N	296.301	3.380	50	40	CGGB	
CC(C)c1ccc(C(=O)NNC(=O)Nc2ccccc2)cc1	4156333	NIPUNHBNOUHLRH-UHFFFAOYSA-N	297.358	3.277	50	40	CGGB	
COc1ccc(NC(=O)/C(C#N)=C\c2ccccc2)cc1	33707034	STCBPZROXCESJR-KAMYIIQDSA-N	278.311	3.241	50	40	CGGB	
O=C1OC(=O)c2c1nc1ccccc1c2-c1ccccc1	73258245	YGMDAMKEDDXTNJ-UHFFFAOYSA-N	275.263	3.212	50	40	CGGB	
O=C(OCCl)Oc1ccc(Br)cc1	160220	PIVWEROEDCETAM-UHFFFAOYSA-N	265.490	3.161	50	40	CGGB	
Cc1cccc(Cl)c1CNC(=O)CCCCl	2564928	KOAYBHKYMHZHLY-UHFFFAOYSA-N	260.164	3.284	50	40	CGGB	
N#C/C(=C/c1ccc(-c2ccccc2)o1)C(N)=S	467384	QQWMMMPJOCYOFU-FLIBITNWSA-N	254.314	3.140	50	40	CGGB	
CC(C)N1C(=O)/C(=C(\C#N)C(=O)C(C)(C)C)c2ccccc21	2637903	BVILJCOQGCCEMN-FYWRMAATSA-N	296.370	3.334	50	40	CGGB	
C=C(Cl)CO[P@@](C)(=O)N(CCCl)CCCl	1689625	WFPUINCSCUGPAK-OAHLLOKOSA-N	294.546	3.358	50	40	CGGB	
Cc1ccc(SCC(=O)N/N=C/c2cccs2)cc1	8515324	KNBBACFWTAAPNI-OQLLNIDSSA-N	290.413	3.299	50	40	CGGB	
CC(C)(C)C1=NN(c2ccccc2)C(=O)[C@@H]1Br	100988428	VCEDFUJZKGQJGM-SNVBAGLBSA-N	295.180	3.199	50	40	CGGB	
Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1-c1ccccc1F	3305433	GWHMXMMDGPZBAN-MDWZMJQESA-N	284.290	3.225	50	40	CGGB	
O=C(N/N=C/CCc1ccccc1)c1ccccc1	4117798	YQBFBHSIZYCIDT-GHRIWEEISA-N	252.317	3.035	50	40	CGGB	
Cc1ccc(CC(=O)N/N=C\c2ccc(F)cc2)c(C)c1	216045507	AOYZZSUEFCJOPN-ODLFYWEKSA-N	284.334	3.135	50	40	CGGB	
Oc1ccc(OC[C@@H](Br)C(F)(F)F)cc1	1083811087	VJBLVEPSWORAFY-MRVPVSSYSA-N	285.059	3.097	50	40	CGGB	
N#C/C(=C/c1cccc(F)c1)C(=O)Nc1ccccc1	16489213	PKCARDCZVSLEPI-LCYFTJDESA-N	266.275	3.371	50	40	CGGB	
CCCC(=O)OC(=O)c1cc(F)c(Cl)nc1Cl	100502509	ICBOAJXVPZSVCP-UHFFFAOYSA-N	280.082	3.011	50	40	CGGB	
COc1ccc(N/C=C(/C#N)C(=O)C(C)(C)C)cc1	100943401	XVTQBRFYOFOMPP-KHPPLWFESA-N	258.321	3.130	50	40	CGGB	
CCOc1ccc2ccccc2c1/C=C(/C#N)C(=O)N(C)C	408844170	CKNFRYBSDQQIGT-KAMYIIQDSA-N	294.354	3.234	50	40	CGGB	
Cc1ccc(C(=O)N/N=C\c2ccc3c(c2)CCC3)cc1	33686447	SKRPHBYXZBWZDS-UNOMPAQXSA-N	278.355	3.248	50	40	CGGB	
Nc1cc(Cl)c(Br)cc1C(=O)Cl	199747978	RJEXVTWSWRWAKK-UHFFFAOYSA-N	268.925	3.064	50	40	CGGB	
C[C@H](SCc1ccccc1)C(=O)NN=C1CCCC1	20248109	RBVDVALFMUPMPN-LBPRGKRZSA-N	276.405	3.355	50	40	CGGB	
Cc1ccccc1C(=O)/C(C#N)=C1\Nc2ccccc2N1C	100812928	DORLTVPWOMKVJS-NBVRZTHBSA-N	289.338	3.475	50	40	CGGB	
CCC/C=N/NC(=O)COc1ccc2ccccc2c1	5417256	OTTMILTVHKKBMB-LICLKQGHSA-N	270.332	3.121	50	40	CGGB	
CC[C@@H](C)NC(=O)/C(C#N)=C/c1cc(Cl)ccc1OC	408803699	SGVXPPCEVYGBRF-CEXMDJMXSA-N	292.766	3.170	50	40	CGGB	
CCOc1ccccc1/C=C(\C#N)C(=O)n1nc(C)cc1C	409376950	COVFSUOHXBKXCM-XNTDXEJSSA-N	295.342	3.146	50	40	CGGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1cc(C)n(C)c1C	408784817	TUNZZLFAPDZDHG-YBEGLDIGSA-N	293.370	3.496	50	40	CGGB	
Oc1ccccc1OC[C@H](Br)C(F)(F)F	1083810976	GSSUGNVUVOHCKD-QMMMGPOBSA-N	285.059	3.097	50	40	CGGB	
C=CCC/C=N/NC(=O)c1ccccc1Br	6997761	BUKARFMQOGOFBZ-NTEUORMPSA-N	281.153	3.131	50	40	CGGB	
C/C(C=O)=C\c1cc(Br)cc(C)c1O	216763807	ZWTKCPKVJRUGSA-XVNBXDOJSA-N	255.111	3.065	50	40	CGGB	
Cc1ccc(S(=O)(=O)c2ccccc2C(=O)Cl)cc1	137289531	XJYQZBMITAMYQZ-UHFFFAOYSA-N	294.759	3.207	50	40	CGGB	
N[C@H](Cc1cccc(S(F)(F)(F)(F)F)c1)C(=O)O	97950035	VZQSFTLJODGXCO-MRVPVSSYSA-N	291.241	3.298	50	40	CGGB	
CCc1cc(C(=O)N/N=C/c2ccc(F)s2)cs1	252481508	CNGMBRBOBROTGX-MKMNVTDBSA-N	282.365	3.275	50	40	CGGB	
CC1=CC2=C(C#N)C(=O)O[C@@]2(C)[C@@H](c2ccccc2)C1	1609359	BWPCOPALCNZLRA-PBHICJAKSA-N	265.312	3.256	50	40	CGGB	
C[N+](CCCl)(CCCl)Cc1ccc([N+](=O)[O-])cc1	1696638	MBRFMTXYGMPQPW-UHFFFAOYSA-N	292.186	3.019	50	40	CGGB	
O=C(CCCl)NCC1(c2ccccc2)CCCC1	2216565	BRHCGSUEWLFGJK-UHFFFAOYSA-N	265.784	3.244	50	40	CGGB	
CCCCCCNP(=O)(N1C[C@H]1CC)N1C[C@H]1CC	301054379	AHNAHAJCKXPUSP-DGRBMMKXSA-N	287.388	3.453	50	40	CGGB	
O=C(N/N=C\c1c(Cl)cccc1Cl)c1ccco1	33294552	RJDGAIYNMVYWGG-CHHVJCJISA-N	283.114	3.350	50	40	CGGB	
CCO/C(C)=N/C1=C(C#N)CP(c2ccccc2)CC1	17021925	VPPFLNFBPYBRCS-QGOAFFKASA-N	286.315	3.430	50	40	CGGB	
O=C(OCCCCBr)c1ccccc1	1574466	QYSDMATZBUXJMW-UHFFFAOYSA-N	257.127	3.019	50	40	CGGB	
Cc1ccc(/C=N\NC(=O)COc2cccc(C)c2C)cc1	30838763	FOZZPLWAPGHRDI-ODLFYWEKSA-N	296.370	3.141	50	40	CGGB	
COc1ccc2[nH]cc(C(=O)[C@H](C)CBr)c2c1	34925372	RNDXJRYGQHCXPQ-MRVPVSSYSA-N	296.164	3.390	50	40	CGGB	
Cc1ccc(CC(=O)N/N=C/c2c[nH]c3ccccc23)cc1	511996	AMVRMBRVPAADQN-UDWIEESQSA-N	291.354	3.169	50	40	CGGB	
CC(C)(C)NC(=O)[C@H](Br)c1ccccc1	162855	VXEFRBVOWZKXBA-SNVBAGLBSA-N	270.170	3.037	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)cc1	5394308	HVPNQEZYJXVWMR-XMHGGMMESA-N	295.386	3.215	50	40	CGGB	
CC(C)COc1cccc(C(=O)NNc2ccccc2)c1	78304639	VFAYALNLDTZYCQ-UHFFFAOYSA-N	284.359	3.478	50	40	CGGB	
C/C(=N\NC(=O)C1CCCCC1)[C@H]1C[C@H]2CC[C@H]1C2	107912512	XMHDXPAASTZEML-PJJHCSOCSA-N	262.397	3.495	50	40	CGGB	
CC(C)c1ccc([C@@H](CC(=O)O)NC(=O)CCCl)cc1	4089557	VTRVCCYSGMZYNV-CYBMUJFWSA-N	297.782	3.071	50	40	CGGB	
CC[C@@H](Cc1ccccc1Br)N=C=O	98102951	BYHWSGHVCGDISP-JTQLQIEISA-N	254.127	3.106	50	40	CGGB	
N#C/C(=C/c1ccc(O)cc1)c1ccc2c(c1)OCO2	409366455	VDWHAFWVAPAJEA-QPEQYQDCSA-N	265.268	3.185	50	40	CGGB	
CC(C)OC[C@H](CCl)OC(=O)Nc1ccccc1	5456462	JOUQKJFCPAXJMK-LBPRGKRZSA-N	271.744	3.268	50	40	CGGB	
O=C(N/N=C1\C[C@@H]2C=CC[C@@H]12)c1ccc2ccccc2c1O	17022870	SJIRYCGTTPHHJR-IVHAYALXSA-N	292.338	3.227	50	40	CGGB	
BrCc1csc(Br)c1	32627265	RPMNNNOFOXOJSS-UHFFFAOYSA-N	255.962	3.406	50	40	CGGB	
O=C(NNc1ccc(Br)cc1)C1CCCCC1	6926435	CLVAATSWMGVPOU-UHFFFAOYSA-N	297.196	3.473	50	40	CGGB	
C=CCOc1ccccc1/C=N/NC(=O)c1ccc(F)cc1	7894193	JGCGTJMPVPUJKS-XDHOZWIPSA-N	298.317	3.154	50	40	CGGB	
O=C(NCCCCCCl)Nc1ccc(F)cc1F	2576629	WXBWLPAZPIFJDK-UHFFFAOYSA-N	276.714	3.495	50	40	CGGB	
N#CC1=C(N)OC(c2ccccc2)=C(C#N)[C@@H]1c1ccccc1	5766706	YJIZQPMLTKLBLN-KRWDZBQOSA-N	299.333	3.429	50	40	CGGB	
CCOc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1	7157656	KANSPHQNAJXZML-NTCAYCPXSA-N	298.386	3.441	50	40	CGGB	
O=C(Oc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@H]1c1ccccc1	60641	IRYHDWJCCUVCKC-LSDHHAIUSA-N	283.283	3.304	50	40	CGGB	
C/C(=N\NC(=O)c1ccco1)c1ccc(Cl)s1	5382132	CXLBWDIEWWRBLT-NTUHNPAUSA-N	268.725	3.149	50	40	CGGB	
CC(C)Oc1ccccc1/C=N/NC(=O)Cc1ccccc1	408600857	GQOOYKHSVLFZJB-CPNJWEJPSA-N	296.370	3.167	50	40	CGGB	
CCCCC(=O)N/N=C\c1ccc(OCC)c(OCC)c1	31670245	XLLTZDSKTQHPPR-ATVHPVEESA-N	292.379	3.124	50	40	CGGB	
NNC(=O)CCc1ccc(-c2ccc(Cl)cc2Cl)o1	216924563	VNPCWLSBIMXRNF-UHFFFAOYSA-N	299.157	3.176	50	40	CGGB	
CCOc1ccc(CN(CCCl)CCCl)cc1	1724227	QTLZAROAXSIDFL-UHFFFAOYSA-N	276.207	3.365	50	40	CGGB	
O=C(O)[C@H](Br)C12CC3CC(CC(C3)C1)C2	801482	GQBVPWDPTCICNW-SPPFVYQKSA-N	273.170	3.051	50	40	CGGB	
CC(C)(C)OC(=O)NNC(=O)c1cc2ccccc2s1	12596189	IDFSPSSCTRAGNK-UHFFFAOYSA-N	292.360	3.071	50	40	CGGB	
N#Cc1cc(CBr)cc(C(F)(F)F)c1	35905182	XPUXNYPZDDSUDQ-UHFFFAOYSA-N	264.044	3.472	50	40	CGGB	
O=C(N/N=C\c1ccc(Cl)c(Cl)c1)c1ccncc1	31638134	QUEWUOJFERKSEI-IUXPMGMMSA-N	294.141	3.152	50	40	CGGB	
Cc1ccc(NC(=O)[C@H](C)Cl)cc1Br	70994012	MIUOTSHIYNCEPV-ZETCQYMHSA-N	276.561	3.323	50	40	CGGB	
C=C(C)O[Si](OC(=C)C)(OC(=C)C)c1ccccc1	169807322	XGIZTLFJCDBRDD-UHFFFAOYSA-N	276.408	3.483	50	40	CGGB	
Cc1ccc(-c2ccc(/C=C(/C#N)C(N)=O)o2)cc1Cl	16313018	YAAMHTRGAYREJQ-WDZFZDKYSA-N	286.718	3.301	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/[C@@H]2C[C@H]3CC[C@@H]2C3)cc1	5540465	JDKFVLHYWOKFJO-SLYZXBMNSA-N	256.349	3.147	50	40	CGGB	
CCOc1cc(OCC)c(OCC)cc1C=C(C#N)C#N	1735989	JZJSVMVVXZAZGD-UHFFFAOYSA-N	286.331	3.313	50	40	CGGB	
ClCc1ccc(-c2nn3c(CCl)nnc3s2)cc1	100677531	NXGPVPPVZAFJQN-UHFFFAOYSA-N	299.186	3.330	50	40	CGGB	
CCc1ccc(NC(=O)/C(C#N)=C\c2ccncc2)cc1	6518952	QQOOBAZCKTUZIK-PTNGSMBKSA-N	277.327	3.190	50	40	CGGB	
ClCc1nc(-c2ccc(Br)s2)no1	68591775	IBDIFOBWJRFXFU-UHFFFAOYSA-N	279.546	3.299	50	40	CGGB	in-vitro
CC(C)Oc1ccc(OCCBr)cc1	72328160	ONUYGJXJVGQLLD-UHFFFAOYSA-N	259.143	3.248	50	40	CGGB	
C=CCN1C=CC=C/C1=C(/C#N)c1nc2ccccc2[nH]1	257173186	FYOXSTGYRIBVQF-DTQAZKPQSA-N	274.327	3.369	50	40	CGGB	
N#C/C(=C\c1ccco1)S(=O)(=O)c1ccc(Cl)cc1	111983	QHFLJUWWOVLEGC-MDWZMJQESA-N	293.731	3.271	50	40	CGGB	
O=C(Nc1cccc(Cl)c1)OCCBr	5671197	MRUMYJLXWYGJDD-UHFFFAOYSA-N	278.533	3.283	50	40	CGGB	
C[C@H](Cl)C(=O)c1ccc(OC(=O)[C@@H](C)Cl)cc1	100594815	DBJYBOKKDJHCNM-JGVFFNPUSA-N	275.131	3.029	50	40	CGGB	in-vitro
COC(=O)N/N=C(\C)c1ccc(-c2ccccc2)cc1	12350277	RLCCCWBOFQKEAA-SFQUDFHCSA-N	268.316	3.434	50	40	CGGB	
FC(F)(F)c1ccccc1-c1nnc(CCl)o1	12480333	CBHZPVIHOWTJIG-UHFFFAOYSA-N	262.618	3.494	50	40	CGGB	
Nc1ccc(C(F)(F)F)cc1C(=O)NNc1ccccc1	255188348	JLWRMQDCJGEXAR-UHFFFAOYSA-N	295.264	3.045	50	40	CGGB	
c1ccc2c(c1)C1c3ccccc3P2c2ccccc21	104781780	RZKZDYRUNIVHPF-UHFFFAOYSA-N	272.287	3.252	50	40	CGGB	
Cc1ccc(C)n1-c1ccccc1NC(=O)CCl	59549666	OSIWPUIXUSWJGK-UHFFFAOYSA-N	262.740	3.271	50	40	CGGB	
CC1=CC(C)(C)N(C(=O)CSC#N)c2ccccc21	2281948	ZOWWNXKVXICBAM-UHFFFAOYSA-N	272.373	3.429	50	40	CGGB	
C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccc(F)cc1	6455084	BFIROOYMHLPYQG-VSXNHXORSA-N	286.350	3.428	50	40	CGGB	
C[C@@]1(C(=O)OCCCCBr)C[C@H]2C=C[C@H]1C2	102466894	ZQUMUTQBNBIBLA-GMXVVIOVSA-N	287.197	3.307	50	40	CGGB	
O=C(NN=C1CCCCCCC1)c1ccc([N+](=O)[O-])cc1	4155260	OHBKTRADQPEEPK-UHFFFAOYSA-N	289.335	3.425	50	40	CGGB	
C/C(=N/NC(=O)c1ccccc1O)c1ccc(Cl)cc1	5287738	CUNPCJLYOVDYBT-YVLHZVERSA-N	288.734	3.200	50	40	CGGB	
N#C/C(=C\c1cccs1)S(=O)(=O)c1ccccc1	338911	QWIKUIICWQWRQY-UKTHLTGXSA-N	275.354	3.086	50	40	CGGB	
O=[N+]([O-])[C@@H](Cl)[C@@H](Cl)c1ccc(Cl)cc1	1691502	GQPCTFIMQOYHFL-JGVFFNPUSA-N	254.500	3.462	50	40	CGGB	
N#C/C(=C\c1cccc(C#N)c1)c1nc2ccccc2[nH]1	12629308	FCVBIQHROINUIG-NTEUORMPSA-N	270.295	3.499	50	40	CGGB	
COc1ccc(/C=C(\C#N)c2nc(C)cs2)cc1O	8079427	GEERLZUUXHAOKV-VZUCSPMQSA-N	272.329	3.230	50	40	CGGB	
Cc1ccc(O)c(/C=N\NC(=O)Cc2cc(C)ccc2C)c1	409366341	ULGQXAZKWZBCHG-ODLFYWEKSA-N	296.370	3.010	50	40	CGGB	
O=C(N/N=C\c1ccccc1)c1cc2ccccc2o1	83323612	FGNQHZFCDSUMKA-BOPFTXTBSA-N	264.284	3.197	50	40	CGGB	
CC[C@H](C)OC(=O)OC[C@H](Br)C(F)(F)F	1083809134	JVBCOAXQMNCEDL-WDSKDSINSA-N	293.079	3.264	50	40	CGGB	
OC[C@@H](OC/C=C\CCl)c1ccc(Cl)cc1	16979364	LPANEPBTPPCUPJ-UDSFMNFJSA-N	261.148	3.185	50	40	CGGB	
N#C/C(=C\c1ccccc1O)c1nc(O)c2ccccc2n1	3899759	SMJXAUBCDVTZRE-FMIVXFBMSA-N	289.294	3.105	50	40	CGGB	
CC(C)c1ccc(/C=N/NC(=O)COc2ccccc2)cc1	381242	LGXTUKCSVHFJSJ-XDHOZWIPSA-N	296.370	3.339	50	40	CGGB	
O=C(Cl)c1ccc(C(=O)Cl)c(Br)c1	118493681	ZGKHHCNVAMHURP-UHFFFAOYSA-N	281.920	3.207	50	40	CGGB	
CCCC1CCC(=NNC(=O)c2cc(O)ccc2O)CC1	17022414	PKTOPEXBZAUEKE-UHFFFAOYSA-N	290.363	3.174	50	40	CGGB	
CCOC(=O)N/N=C\c1ccc(OCc2ccccc2)cc1	31687283	BQNHRXZPDLLDHY-PDGQHHTCSA-N	298.342	3.346	50	40	CGGB	
CCO[Si](OCC)(OCC)c1c(C)c(C)cc(C)c1C	575182188	GGOBKCFXBSZANR-UHFFFAOYSA-N	296.483	3.176	50	40	CGGB	
C/C=C(\C)C(=O)N/N=C/c1cc(Cl)cc(Cl)c1O	1559809	UGIKJSHNVVJPHA-GLDFFTCZSA-N	287.146	3.115	50	40	CGGB	
CCCCCCCCCCCC(=O)NNC(=O)CC(C)=O	100950694	DUHKFZKPAOWSSJ-UHFFFAOYSA-N	298.427	3.034	50	40	CGGB	
N#CC1=C[C@@H]2C[C@@H]1c1ccc(I)cc12	101048941	HIZRCBRFZUHSPH-HQJQHLMTSA-N	293.107	3.326	50	40	CGGB	
CC1(C)[C@@H](OC(=O)CBr)[C@]2(C)CC[C@@H]1C2	104382435	ZNXZQBTYGSWVNH-HLUHBDAQSA-N	275.186	3.139	50	40	CGGB	
O=C(CCl)N(CC(F)(F)F)c1ccc(Cl)cc1	8231214	HXRDBAJBPQQYSA-UHFFFAOYSA-N	286.080	3.474	50	40	CGGB	
COc1c(C)cc(C(=O)Cl)cc1C(F)(F)F	96029409	YUARQUDWZUWICU-UHFFFAOYSA-N	252.619	3.401	50	40	CGGB	
CC(C)C[C@H](N)CSSC[C@@H](N)CC(C)C	2560753	IUXBQXVKCIOQKX-RYUDHWBXSA-N	264.504	3.115	50	40	CGGB	in-vitro
N#C/C(=C/c1ccc(Cl)cc1)C(=O)NC1CCCC1	5750135	VAXCAFCWRKEZBT-XFXZXTDPSA-N	274.751	3.306	50	40	CGGB	
O=C1CCCCCN1[C@@H](Cl)C(Cl)(Cl)Cl	268190	DXMXNDBZPHKRFK-SSDOTTSWSA-N	278.994	3.324	50	40	CGGB	
Cn1cc(/C=C(\C#N)c2nc3ccccc3n2C(F)F)cn1	96305324	MFBFPTRAJBHNLD-IZZDOVSWSA-N	299.284	3.229	50	40	CGGB	
CC1=C[C@@]2(Nc3cc(C(C)(C)C)ccc3O2)C(C#N)=C(N)O1	40546360	GMTUFGBMOZKUFK-KRWDZBQOSA-N	297.358	3.113	50	40	CGGB	
O=C(CCl)N1c2ccccc2S[C@H]2C=CC=C[C@H]21	157651	MJWFQSVXOXKRRF-PWSUYJOCSA-N	277.776	3.227	50	40	CGGB	
Cc1ccccc1N/C=C(\C#N)C(=O)Nc1ccccc1	57413857	YJZJLRMDGLTNLS-WYMLVPIESA-N	277.327	3.453	50	40	CGGB	
N#C/C(=C\c1ccccc1)c1nc(O)c2ccccc2n1	3946867	FYDHPDNAMMQUEH-JLHYYAGUSA-N	273.295	3.400	50	40	CGGB	
N#C/C(=C\c1cnn(Cc2ccccc2)c1)c1ccccn1	16695100	BZGGGNHPQNDBSW-LICLKQGHSA-N	286.338	3.391	50	40	CGGB	
C[C@H](NC(=O)[C@@H](C)Cl)c1ccc2c(c1)CCCC2	35222666	BIHJSEKPLJLDBH-MNOVXSKESA-N	265.784	3.370	50	40	CGGB	
O=C(CCl)c1ccc(C(F)(F)F)nc1Cl	199753666	KJBLDQHYODEUAE-UHFFFAOYSA-N	258.026	3.175	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/C=C/c1cccc([N+](=O)[O-])c1	2297877	FWJNTBAXJJUYMY-YZBXHJMWSA-N	291.307	3.119	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1cccc(N2CCCCC2)c1	34776879	GXPWWTHJLHDCFT-NSHDSACASA-N	266.772	3.243	50	40	CGGB	
Cc1cc(NC(=O)[C@H](C)Cl)ccc1N1CCCC1	59549614	XERYQSKMAFMZAC-NSHDSACASA-N	266.772	3.161	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1ccc(Cl)c(Cl)c1	160771	BAGNYLHFEFULOF-WEVVVXLNSA-N	270.115	3.463	50	40	CGGB	
CN(C)c1ccc2cc(C(=O)CBr)ccc2c1	2565842	ZEIHZWQYRTVVMA-UHFFFAOYSA-N	292.176	3.483	50	40	CGGB	in-vitro
CCO[P@](=O)(/C(C#N)=C(/O)CC)c1ccccc1	100803337	QVTPTCTVOIFNOL-HHNLSAEISA-N	265.249	3.330	50	40	CGGB	
O=C1C(Cl)=C(Cl)C(=O)C2=C1C[C@H](Cl)[C@H](Cl)C2	100355275	OJNHEOPOUOUGAA-OLQVQODUSA-N	299.968	3.133	50	40	CGGB	
C/C(=N\NC(=O)c1cccc(C)c1O)c1ccccc1C	17008809	BEALIBGFFGMGMI-QGOAFFKASA-N	282.343	3.163	50	40	CGGB	
O=C(NCCCl)NCc1ccc(Cl)cc1Cl	3225692	GTNMUEFZLIDFJS-UHFFFAOYSA-N	281.570	3.031	50	40	CGGB	
COc1cccc(/C=C(\C#N)C(=O)NC2CCCCC2)c1	1103793	GXXBUGITAIVJDA-GXDHUFHOSA-N	284.359	3.051	50	40	CGGB	
COc1cccc(C(=O)NNc2ccc(C)cc2C)c1	143467230	KGGUCXILXLOTEE-UHFFFAOYSA-N	270.332	3.069	50	40	CGGB	
Cc1ccc([C@H]2C(C#N)=C(N)SC3=C2C(=O)CCC3)o1	19827338	ZOLJSKITHSLMLR-CYBMUJFWSA-N	286.356	3.119	50	40	CGGB	
CC/C(C)=N/NC(=O)CSc1nc2ccccc2s1	4878649	AAJWBRQTSCFIPR-OQLLNIDSSA-N	293.417	3.291	50	40	CGGB	
CCOc1ccc(/C=C(\C#N)C(=O)n2nc(C)cc2C)cc1	408980818	XZHSOYQIOLLGNW-XNTDXEJSSA-N	295.342	3.146	50	40	CGGB	
N#C/C(=C\c1ccccc1)C(=O)Nc1ccccc1[N+](=O)[O-]	5772036	GRLFUXDCXKRJCA-JLHYYAGUSA-N	293.282	3.140	50	40	CGGB	
C/C(Cc1ccccc1)=N/NC(=O)c1ccc(N(C)C)cc1	6360921	PQSVMAHIGNFVOU-RGEXLXHISA-N	295.386	3.101	50	40	CGGB	
CCCCC(=O)N/N=C/c1ccc(OC/C=C/Cl)cc1	3155943	SHVYOZNPCOMHJC-CBMQSZMYSA-N	294.782	3.458	50	40	CGGB	
O=C(CCBr)OCCC1CCCCC1	1600983	OETWIAQSDRVCMA-UHFFFAOYSA-N	263.175	3.285	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)NC2CCCC2)s1	54841898	DJTFHURWLYAJLG-FLIBITNWSA-N	260.362	3.022	50	40	CGGB	
C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1cccs1	4544419	YUIIKGPXOPHOPQ-PHUCXXSHSA-N	274.389	3.350	50	40	CGGB	
O=P1(c2ccccc2)c2ccccc2-c2ccccc21	73410949	MCHMCXFNGTUSDI-UHFFFAOYSA-N	276.275	3.306	50	40	CGGB	
COC(=O)c1ccc(-c2ccc(C(=O)Cl)o2)cc1	8729550	YITXYDYPJFPAAS-UHFFFAOYSA-N	264.664	3.112	50	40	CGGB	
COc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1O	3902146	YLLVLSHQXCDXGV-FMIVXFBMSA-N	291.310	3.341	50	40	CGGB	
COc1cc(C)ccc1C(=O)N/N=C/c1ccc(C)cc1	4502172	WVRPYTDEAHCABJ-WOJGMQOQSA-N	282.343	3.076	50	40	CGGB	
Cc1ccc(S[C@H](C)C(=O)N/N=C/c2ccccn2)cc1	409137402	UXULCKDVSDKJLP-VBEHJTROSA-N	299.399	3.021	50	40	CGGB	
BrCCCCOCCc1ccccc1	36949749	FVYJAFNYECZLMW-UHFFFAOYSA-N	257.171	3.421	50	40	CGGB	
Cc1ccc(C(=O)N/N=C2/CC(=O)CC(C)(C)C2)c(C)c1	103458492	HFDLLJQXGMHOFO-AQTBWJFISA-N	286.375	3.168	50	40	CGGB	
CCOC(=O)N/N=C/c1ccc(OCc2ccccc2)cc1	1712997	BQNHRXZPDLLDHY-LDADJPATSA-N	298.342	3.346	50	40	CGGB	
N#C/C(=C/c1ccc(Cl)s1)C(=O)NC1CCCC1	54842043	NCXXXPDMNSZUSI-CLFYSBASSA-N	280.780	3.367	50	40	CGGB	
C/C(=N/NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccc(O)cc1	13325288	NJQRAQPIFFOOQH-WKHYQZIASA-N	294.354	3.036	50	40	CGGB	
COC(=O)c1ccc(-c2nc(CCl)cs2)cc1	39320577	HSIQBQCTBQYWJZ-UHFFFAOYSA-N	267.737	3.336	50	40	CGGB	
CCCCOc1ccccc1/C=C(\C#N)C(=O)NCCC	13943168	OSYOJVPIBKVWHP-NTCAYCPXSA-N	286.375	3.299	50	40	CGGB	
CCCCCCCC(=O)N/N=C(\C)c1ccc(O)cc1O	8684347	JSISUOJMNNBRHL-SFQUDFHCSA-N	292.379	3.299	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(C)cc1)c1ccccc1	408737840	YGWZMURHVJLGGH-NBVRZTHBSA-N	266.344	3.078	50	40	CGGB	
Oc1cccc(NC[C@H](Br)C(F)(F)F)c1	1083811831	WGKVDZAUEBUEQC-QMMMGPOBSA-N	284.075	3.130	50	40	CGGB	
C[C@@H](c1cc2ccccc2o1)N(C)C(=O)CCl	37654113	OUDVMYURCVBALE-VIFPVBQESA-N	251.713	3.191	50	40	CGGB	in-vitro
COc1ccc([C@@H](NC(=O)CCl)c2ccccc2)cc1	4205587	NVBWYMIKMJSMLR-INIZCTEOSA-N	289.762	3.140	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1ccc(F)c(C(F)(F)F)c1	40713029	KGQVZESVGLLKAY-RXMQYKEDSA-N	269.625	3.410	50	40	CGGB	
O=C1O[C@@H](Br)c2c(Br)cccc21	21994068	ZJNZHABOJVAWLT-SSDOTTSWSA-N	291.926	3.013	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)o1	4544415	WXSNIXZSJPSWLS-VKABWTOWSA-N	272.348	3.190	50	40	CGGB	
COc1ccc(CNC(=O)[C@H](Cl)c2ccccc2)cc1	5675815	KMPZBBNWTGTILM-OAHLLOKOSA-N	289.762	3.292	50	40	CGGB	
COc1cccc2cc([C@H](C)NC=C(C#N)C#N)oc12	26526112	OFSPLOBVEWTBBU-JTQLQIEISA-N	267.288	3.023	50	40	CGGB	
CC(C)(C)OC(=O)Nc1ccc(CBr)nc1	114854745	FATJMKILUFEHSK-UHFFFAOYSA-N	287.157	3.324	50	40	CGGB	
Cc1cc(C)c2c(c1)/C(=N\NC(=O)OC(C)(C)C)C(O)=N2	17022208	WKANPYFYMDSFQF-UHFFFAOYSA-N	289.335	3.134	50	40	CGGB	
CCO[Si](CCc1ccccc1)(OCC)OCC	195861874	VBSUMMHIJNZMRM-UHFFFAOYSA-N	268.429	3.278	50	40	CGGB	
O=C(CCl)Nc1ccc(C(=O)Nc2ccccc2)cc1	5774501	YQBZQKKTUZZHHC-UHFFFAOYSA-N	288.734	3.116	50	40	CGGB	
O=C(N/N=C\C(Cl)=C\c1ccccc1)c1ccccn1	12375743	CMXHTEVXWDIRIQ-OPSIFPOWSA-N	285.734	3.077	50	40	CGGB	
O=C(O)[C@@H](Br)C12CC3CC(CC(C3)C1)C2	801481	GQBVPWDPTCICNW-PZLWRYNDSA-N	273.170	3.051	50	40	CGGB	
FC(F)COc1ccccc1CBr	37756201	CVSRNRPUFNIRNJ-UHFFFAOYSA-N	251.070	3.225	50	40	CGGB	
O=C(Cl)[C@H]1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1	45958424	GYVNVOVQOHHLBA-LBPRGKRZSA-N	299.757	3.057	50	40	CGGB	
N#C[C@H]1c2ccccc2C=CN1C(=O)CCCCl	5903764	HQCYYDZZWJXIFC-ZDUSSCGKSA-N	260.724	3.083	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2cccc(N)c2)cc1	1602607	RYWLHRBANKUJLH-NTEUORMPSA-N	250.301	3.342	50	40	CGGB	in-vitro
CCO[P@](=O)(CCl)COc1ccccc1O	535255	ITNYUEBELLUJPE-MRXNPFEDSA-N	264.645	3.239	50	40	CGGB	
O=C(CCl)NCc1ccccc1COc1ccccc1	41698328	WYJLFRSJCQGNQD-UHFFFAOYSA-N	289.762	3.121	50	40	CGGB	in-vitro
CCc1ccc(/C=N/NC(=O)CNc2cccc(C)c2)cc1	23410945	LBIRKZCAOPVGDQ-UDWIEESQSA-N	295.386	3.120	50	40	CGGB	
N#C/C(=C\C(Br)=C\c1ccccc1)C(N)=S	1438357	OVWCVMUWJFDFBC-SJUGDSPGSA-N	293.189	3.158	50	40	CGGB	
COc1cc2ncnc(Cl)c2cc1OCCCCl	68603367	RLTQWOJPSCVGSC-UHFFFAOYSA-N	287.146	3.300	50	40	CGGB	
O=C(CCl)c1cc2cc(Br)ccc2[nH]1	1535639531	LZQWLJYJLIAILR-UHFFFAOYSA-N	272.529	3.352	50	40	CGGB	
CN(C)c1ccc(/C=N\NC(=O)CC2CCCCC2)cc1	31729800	AUXVDHLJDJJTBH-AQTBWJFISA-N	287.407	3.173	50	40	CGGB	
N#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)c1ccccc1	5559465	FWQLDYNTNHEALS-GXDHUFHOSA-N	278.267	3.385	50	40	CGGB	
N#CC(C#N)=C1c2ccccc2-c2nc3ccccc3nc21	548678	VEHYRXRUKVYVQP-UHFFFAOYSA-N	280.290	3.459	50	40	CGGB	
COc1ccc2c(c1)[C@H](Br)CCCC2=O	2025915	XYFDDRFXIXLIFY-LLVKDONJSA-N	269.138	3.498	50	40	CGGB	
CCCC[C@@H](CC)COC(=O)CBr	5784277	MAHUQNLJZDBIQD-SECBINFHSA-N	251.164	3.141	50	40	CGGB	
N#C/C(=C\c1ccc(OCC(=O)O)cc1)c1ccccc1	409047349	OKLFMAGIHGSRRT-XNTDXEJSSA-N	279.295	3.214	50	40	CGGB	
Cc1cc(C)c(/C=N\NC(=O)Cc2ccc(F)cc2)c(C)c1	138583420	MPLKUONMQPHMDR-JAIQZWGSSA-N	298.361	3.444	50	40	CGGB	
CC1CCN(c2ccc(C(=O)Cl)cc2[N+](=O)[O-])CC1	40544910	MILQSLQEFNOEIQ-UHFFFAOYSA-N	282.727	3.210	50	40	CGGB	
C=CCOc1cccc(/C=N\NC(=O)Nc2ccccc2)c1	136980734	SOXHKMVJMGHUJL-AQTBWJFISA-N	295.342	3.407	50	40	CGGB	
CC(C)OC(=O)/C(C#N)=C/c1ccc(OC(F)(F)F)cc1	6364723	CGRXVANBWIERTC-YRNVUSSQSA-N	299.248	3.444	50	40	CGGB	
N#C/C(=C/c1ccco1)C1=NC(=O)/C(=C/c2ccco2)S1	5580631	OTXUBOCEXTVELD-VQHBBHOASA-N	296.307	3.493	50	40	CGGB	
CCOC(=O)c1ccc(C(=O)CCCCl)s1	309193987	QVXCQVSOKZAIPE-UHFFFAOYSA-N	260.742	3.127	50	40	CGGB	
CN(Cc1cc(Cl)ccc1Cl)C(=O)CCl	79418647	BGDZTKHPQWWPIN-UHFFFAOYSA-N	266.555	3.191	50	40	CGGB	
CC(=O)Oc1cccc(C(=O)CCCCCl)c1	43212813	SNIJPQARBVTAFJ-UHFFFAOYSA-N	254.713	3.204	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)C23CC4CC(CC(C4)C2)C3)o1	3909344	OFADHQKVVWRHBL-VCHYOVAHSA-N	286.375	3.255	50	40	CGGB	
O=C(CSCCc1ccccc1)NN=C1CCCC1	408724983	CODZDPGGSCQFMK-UHFFFAOYSA-N	276.405	3.009	50	40	CGGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccc(O)cc1	15223097	GRXZNPSCMLBXSR-UVTDQMKNSA-N	278.311	3.246	50	40	CGGB	
CCOc1ccccc1/C=N\NC(=O)Cc1ccc(C)cc1	409358294	DNXPMPXGMXFJOE-UYRXBGFRSA-N	296.370	3.087	50	40	CGGB	
O=C(OCc1ccccc1)N1CCC[C@@H](Br)C1	73652732	HTYKTKWPZJHKAN-GFCCVEGCSA-N	298.180	3.183	50	40	CGGB	
C/C(=N\NC(=O)C1CCCC1)c1cc(C)sc1C	47438145	SABYJKZHMYIWJG-XNTDXEJSSA-N	264.394	3.395	50	40	CGGB	
CCCCCCCc1ccc2ccc(B(O)O)cc2c1	198124032	QQCUIJYCCPAJEV-UHFFFAOYSA-N	270.181	3.033	50	40	CGGB	in-vitro
NC(=O)N/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	5756862	WXNXOTJHGYOLPT-OMCISZLKSA-N	298.129	3.256	50	40	CGGB	
CCOc1ccc(NC(=O)/C(C#N)=C\c2ccncc2)cc1	102843927	LXILBESUXJUMLR-KAMYIIQDSA-N	293.326	3.026	50	40	CGGB	
C/C(CC12CC3CC(CC(C3)C1)C2)=N\NC(=O)C1CC1	7785186	HUMPKMGSTAVOEO-WOJGMQOQSA-N	274.408	3.495	50	40	CGGB	
COc1ccccc1OC(=O)/C(C#N)=C/c1ccccc1	408752837	KRIXGEMCHNKDQB-SDNWHVSQSA-N	279.295	3.208	50	40	CGGB	
O=C(N/N=C1\C[C@H]2CC[C@H]1C2)c1c(O)ccc2ccccc12	110333816	ICTBSQKWFJAACR-BZBZNFOTSA-N	294.354	3.451	50	40	CGGB	
CCOc1ccc2oc(C(=O)N/N=C\c3ccco3)cc2c1	409186482	CPFSTZYQMVLMIJ-YVLHZVERSA-N	298.298	3.188	50	40	CGGB	
O=C(O)[C@H](Br)Cc1cc(Cl)cc(Cl)c1	76573597	ADNQFEYQVTVBBZ-MRVPVSSYSA-N	297.963	3.384	50	40	CGGB	
CCOc1ccc2ccccc2c1/C=C(\C#N)C(N)=S	33630085	FGIVUXDIPLLIKI-FMIVXFBMSA-N	282.368	3.432	50	40	CGGB	
Nc1cc(OC(F)(F)[C@H](F)Cl)ccc1Cl	15442334	IPNPCUVVUHAXQV-ZETCQYMHSA-N	260.042	3.428	50	40	CGGB	
N#C/C(=C/c1c(F)cccc1Cl)C(=O)NC1CCCC1	208309208	TWZRRDVIQOSRHZ-NTMALXAHSA-N	292.741	3.445	50	40	CGGB	
CC(C)[C@H](Br)C(=O)Nc1ccccc1F	19477007	YQQTWZCTTQOPDD-JTQLQIEISA-N	274.133	3.184	50	40	CGGB	
COc1ccccc1C(F)(F)CBr	96102507	ORFHBKZJHOSPJL-UHFFFAOYSA-N	251.070	3.182	50	40	CGGB	
COC(=O)c1cc(OCc2ccccc2)cc(CCl)n1	95765088	RFNQFEFIMNFMAX-UHFFFAOYSA-N	291.734	3.186	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(O)cc1	55075675	NJQRAQPIFFOOQH-AKLVUOHOSA-N	294.354	3.036	50	40	CGGB	
Cc1ccc(CCC(=O)N/N=C/c2ccc(Cl)cc2)o1	5555286	WOGYIGNQPXZZQF-LICLKQGHSA-N	290.750	3.324	50	40	CGGB	
COC(=O)N/N=C/c1cc(/N=N/c2ccccc2)ccc1O	15952646	RAEKCVZSNRQCEK-WKOYBBDISA-N	298.302	3.498	50	40	CGGB	
O=C(CBr)c1c(O)ccc2ccccc12	83188205	UGWBQHGACXQWNF-UHFFFAOYSA-N	265.106	3.123	50	40	CGGB	
C/C(=N/NC(=O)c1ccc(Cl)cc1)c1ccco1	112769	UBCLOHFJILJJFQ-DHDCSXOGSA-N	262.696	3.087	50	40	CGGB	
N#C/C(=C1/C=C/C(=N/O)C(Cl)=C1)c1ccccc1	17159672	PUGDLVPAXCLGPY-VPJURZAQSA-N	256.692	3.486	50	40	CGGB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)c2ccc(O)cc2)C1	12403865	VPPQKVUYJXAKHG-ZFDMEJTGSA-N	284.359	3.410	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@]1(C)c1ccccc1)c1ccco1	13471691	VZYOBQFLSDJXHD-RCWQOHCDSA-N	282.343	3.098	50	40	CGGB	
N#C/C(=C\c1cccs1)C(=O)NCc1cccs1	286696	IDXQAAWDIGTJDV-JXMROGBWSA-N	274.370	3.033	50	40	CGGB	
O=C(N/N=C1\CCCc2ccccc21)c1ccc(F)cc1	5740329	UQGKLMYAJDPQBW-KNTRCKAVSA-N	282.318	3.296	50	40	CGGB	
O=C(Cl)c1cc2c(ccc3ccccc32)oc1=O	2383680	UZXZSPGHNLGPIC-UHFFFAOYSA-N	258.660	3.325	50	40	CGGB	in-vitro
Cc1ccc(/C=N/NC(=O)COc2ccc(C)cc2C)cc1	3023358	ZTARSAKZIIKCMR-YBFXNURJSA-N	296.370	3.141	50	40	CGGB	
C[C@@H](NC(=O)/C(C#N)=C\c1ccco1)c1ccccc1	5528957	PZKTUROORYRIQT-XTCQQWIJSA-N	266.300	3.064	50	40	CGGB	
CC[C@H](C)[C@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	177386	PISQAJRNAMSGQT-ZANVPECISA-N	296.326	3.009	50	40	CGGB	
O=C(CCl)N1c2ccccc2S[C@@H]2C=CC=C[C@H]21	157650	MJWFQSVXOXKRRF-ZYHUDNBSSA-N	277.776	3.227	50	40	CGGB	
N#C/C(=C/c1ccsc1)C(=O)c1ccc2c(c1)OCO2	44028751	REEXNROGXBFALK-XGICHPGQSA-N	283.308	3.267	50	40	CGGB	
CC[C@@H](Cl)C(=O)c1ccc(Cl)cc1C(=O)OC	575362036	WRHZTSFEQBCBRU-SNVBAGLBSA-N	275.131	3.327	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(C)(C)C	12492862	JOAPLWNNJRAVOE-OVCLIPMQSA-N	297.742	3.400	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/C=C/c1ccc([N+](=O)[O-])cc1	23410893	LLUFNFOCSHTNGJ-DPTKGTOLSA-N	291.307	3.119	50	40	CGGB	
O=[P@@](F)(CCl)N(CCCl)CCCl	104385433	LCBUEXYNXNNXCD-GFCCVEGCSA-N	256.472	3.125	50	40	CGGB	
CCCC/C(C)=N/NC(=O)c1ccc([N+](=O)[O-])c(C)c1	5456809	PSXZENIRNOSXLS-RVDMUPIBSA-N	277.324	3.199	50	40	CGGB	
COCCn1c(C)c(C(=O)CCl)c2ccccc21	6678412	LNRSTBUATZADPY-UHFFFAOYSA-N	265.740	3.018	50	40	CGGB	
CCOC(=O)[C@@H]1C=C(C#N)O[C@H](c2ccc(C)cc2)C1	4267479	WZYXVOAUCZQFLL-HIFRSBDPSA-N	271.316	3.043	50	40	CGGB	biogenic
N#C/C(=C/c1ccccc1O)c1ccc([N+](=O)[O-])cc1	495965	OGCNLLZQBUCRII-LCYFTJDESA-N	266.256	3.365	50	40	CGGB	
O=C(/C=C/c1ccccc1)[C@H]1C[C@H]1Br	3129378	ZYXUUWXFTFPWJE-FQLSZKSXSA-N	251.123	3.052	50	40	CGGB	
O=C(N/N=C\C=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1	17158847	QTVKDQALDDBVFH-WDIKYNTMSA-N	295.298	3.024	50	40	CGGB	
Cc1cccc(NC2=C(C#N)C(=O)NC3(CCCC3)S2)c1	137148	PZKAUBRBLGYPFT-UHFFFAOYSA-N	299.399	3.275	50	40	CGGB	
O=C(NNc1nc2ccccc2s1)Nc1ccccc1	4070275	SYNQUXOYTFXISC-UHFFFAOYSA-N	284.344	3.445	50	40	CGGB	aggregator
N#C/C(=C(/O)CCl)c1nc2ccccc2s1	100650219	MUCKQWWUWPHMCR-CLFYSBASSA-N	250.710	3.328	50	40	CGGB	
O=C(CCl)N(Cc1ccco1)C1=CCCCC1	4206118	CUJHWGHOOWLPIJ-UHFFFAOYSA-N	253.729	3.305	50	40	CGGB	
CCCC1CCC(=NNC(=O)c2cccnc2)CC1	5414856	LNEQLHYZOQQISL-UHFFFAOYSA-N	259.353	3.158	50	40	CGGB	
O=C(Cl)/C=C/c1ccc(Br)c([N+](=O)[O-])c1	218726092	QXBHUELUSPURCG-DUXPYHPUSA-N	290.500	3.136	50	40	CGGB	
C[C@@H](Cl)C(=O)c1sccc1Br	87630183	CZMPHKAFVAEZGJ-SCSAIBSYSA-N	253.548	3.321	50	40	CGGB	
COc1cccc(Br)c1CBr	39365097	MEJFSMMBMUHMAU-UHFFFAOYSA-N	279.959	3.353	50	40	CGGB	
ClCC1CCN(c2ncnc3ccsc23)CC1	12370762	FWDQRROENFHLAI-UHFFFAOYSA-N	267.785	3.147	50	40	CGGB	
Cc1ccc2cc(C=C(C#N)C#N)c(N(C)C)nc2c1	12562917	QRYNPJKKXQRTDC-UHFFFAOYSA-N	262.316	3.040	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1cccc(Cl)c1Cl	2573379	SFGTVBIWZLJKOT-RMKNXTFCSA-N	270.115	3.463	50	40	CGGB	
CC(=O)Oc1ccc(C(=O)CCCCBr)cc1	575362423	ZSFRSTZAANJWLQ-UHFFFAOYSA-N	299.164	3.360	50	40	CGGB	
N#C/C(=C\c1ccoc1)C(=O)Nc1ccc(Cl)cc1	374035	ZECCERQUDHEIHK-YRNVUSSQSA-N	272.691	3.479	50	40	CGGB	
CCOC(=O)N/N=C/c1ccc(Cl)c(Cl)c1	171966	ZMSPDPKSUPEFDH-AWNIVKPZSA-N	261.108	3.073	50	40	CGGB	
O=C(Cl)c1ccc2nc(Cl)c(Cl)nc2c1	1995109	NGCRLFIYVFOUMZ-UHFFFAOYSA-N	261.495	3.316	50	40	CGGB	
O=C(Cl)c1cccc(OC(F)(F)C(F)F)c1	6331554	FYJVZWDTLYEIII-UHFFFAOYSA-N	256.582	3.302	50	40	CGGB	
C/C(=N\NC(=O)Cc1cc(C)ccc1C)c1cccs1	409359870	CGXVMXFUQLLTJO-GHRIWEEISA-N	286.400	3.448	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@H]2CC[C@@H]1C2)c1c[nH]c2ccccc12	4610904	MPCFNUBUCZFVAW-IPUSQIGDSA-N	281.359	3.320	50	40	CGGB	
Cc1cccc(C(=O)N/N=C\c2ccc(Cl)cc2)c1	33319079	AQONDWGIZLRLOQ-YVLHZVERSA-N	272.735	3.412	50	40	CGGB	
O=C(Cl)[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1	45952652	OASOLFNTCGCRGR-LURJTMIESA-N	292.549	3.112	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1c(Cl)cccc1Cl	243956	WLXUQTCLMCEXML-SOFGYWHQSA-N	270.115	3.463	50	40	CGGB	
O=C(COc1ccc2ccccc2c1)NN=C1CCCC1	585556	UXCHVPUAWLLNET-UHFFFAOYSA-N	282.343	3.265	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)COc2cc(C)cc(C)c2)cc1	3068654	YOOBOUSAOVIEOB-YBFXNURJSA-N	296.370	3.141	50	40	CGGB	
Fc1ccccc1-c1ncc(CBr)o1	409428548	NAHUJHSAFFLYNX-UHFFFAOYSA-N	256.074	3.376	50	40	CGGB	
CCCn1cc(/C=C(/C#N)C(N)=S)c2ccccc21	408544778	XQQWHQGXSIHTOA-FLIBITNWSA-N	269.373	3.244	50	40	CGGB	
FC(F)(F)[C@@H](Br)C(F)(F)Br	72265597	PZNIYCULZNYNKM-SFOWXEAESA-N	291.839	3.300	50	40	CGGB	
C[C@@H](Br)C(=O)Nc1nc2ccccc2s1	72191440	RZPANBGHHYTSJL-ZCFIWIBFSA-N	285.166	3.018	50	40	CGGB	
FC(F)(F)C(F)(F)C(F)(F)CCOCCCl	1565659625	HFGDUSOAWIAAOA-UHFFFAOYSA-N	276.579	3.465	50	40	CGGB	
COc1ccc(/C(C#N)=C\c2ccncc2)cc1OC	4823925	FQHHCSZSQHORFV-ZROIWOOFSA-N	266.300	3.163	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1ccc(F)c(C(F)(F)F)c1	40713028	KGQVZESVGLLKAY-YFKPBYRVSA-N	269.625	3.410	50	40	CGGB	
O=c1cc(CCl)nc(-c2ccc(C(F)(F)F)cc2)[nH]1	16158894	LUNMOTXAFVUXHR-UHFFFAOYSA-N	288.656	3.195	50	40	CGGB	
CC(C)CC(=O)N/N=C/c1ccc(C(C)(C)C)cc1	3156312	PCOTZZPIFZPKQP-GZTJUZNOSA-N	260.381	3.480	50	40	CGGB	
Cc1ccc(CNC(=O)/C(C#N)=C\c2ccc(C)o2)cc1	4646991	GLSOLPWTXFVNEB-DHDCSXOGSA-N	280.327	3.120	50	40	CGGB	
O=C(CCl)c1c[nH]c2c(Br)cccc12	20269456	RASYGDVLNNHRLA-UHFFFAOYSA-N	272.529	3.352	50	40	CGGB	
CC(=O)N/N=C/c1ccc(OCc2ccc(C)cc2)cc1	7946408	OEMHZBFNYIXMGK-WOJGMQOQSA-N	282.343	3.044	50	40	CGGB	
CCc1ccc2nc(NC(=O)[C@H](C)Cl)sc2c1	20132032	KSJGQQLKZBKPED-ZETCQYMHSA-N	268.769	3.425	50	40	CGGB	
CCOc1ccc(N(CCCl)CCCl)cc1	1568888	UDXWHNWEBOXZHB-UHFFFAOYSA-N	262.180	3.369	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)CCc2ccccc2)cc1	1458089	XFQUPJNKQZNZBI-QGOAFFKASA-N	266.344	3.078	50	40	CGGB	
Cc1c(/C=N/NC(=O)c2ccccc2)c2ccccc2n1C	59421105	JXQOPWSUJWSDOG-XDHOZWIPSA-N	291.354	3.251	50	40	CGGB	
O=C(CCl)N[C@@H](c1ccc(F)cc1)C1CCCC1	62146632	BROLIEPIVUUNFQ-CQSZACIVSA-N	269.747	3.412	50	40	CGGB	in-vitro
C/C(=N\NC(=O)c1cc(C)nc2ccccc12)c1ccco1	5754195	YJXQLFFTUCFNSE-XDHOZWIPSA-N	293.326	3.290	50	40	CGGB	
S=C(Cl)Oc1ccc(Br)cc1	2576002	YEXUTIWIPCHCOH-UHFFFAOYSA-N	251.532	3.352	50	40	CGGB	in-vitro
Cc1ccc(C)c(/C=C(\C#N)C(=O)Nc2nccs2)c1	3617173	SUKFXNCSPXMOFB-MDWZMJQESA-N	283.356	3.306	50	40	CGGB	
CCCCCCC(=O)N/N=C/c1ccc([N+](=O)[O-])cc1	1956825	ZAZJJYRWFPQLPZ-RVDMUPIBSA-N	277.324	3.015	50	40	CGGB	
CC(=O)Nc1ccc([C@@H]2C[C@H](C)C=C(C#N)O2)cc1	4267468	XWKFIQIWQPVWFQ-BMIGLBTASA-N	256.305	3.150	50	40	CGGB	biogenic
CCN(Cc1c(F)cccc1Cl)C(=O)CCl	79418664	JUVRWAMSOVBGBD-UHFFFAOYSA-N	264.127	3.066	50	40	CGGB	
CC(=O)N/N=C/c1cn(Cc2ccccc2)c2ccccc12	5631759	YQAZGHWYDNJUQF-YBFXNURJSA-N	291.354	3.160	50	40	CGGB	
CC(C)Oc1ccc2nc(NC(=O)CCl)sc2c1	20131822	YMXBGHXJAZNXLN-UHFFFAOYSA-N	284.768	3.261	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	100134689	JDKFVLHYWOKFJO-GOUXZDJPSA-N	256.349	3.147	50	40	CGGB	
O=C(CCCC[C@H]1CCSS1)N1CCCC1	101628633	SGYLKBOMAIABGF-NSHDSACASA-N	259.440	3.323	50	40	CGGB	
CC(/C=C(/C#N)C(=O)NC(C)C)=C\c1ccccc1	69009106	DFJXWPVEPXHZSC-IJYCUAFPSA-N	254.333	3.064	50	40	CGGB	
Cc1ccc(/C=N\NC(=O)Cc2ccc(C)cc2C)cc1	216046677	IVBOAEFWNIATRX-UNOMPAQXSA-N	280.371	3.305	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1	3616616	IMAKPYRMLYMDDG-OQLLNIDSSA-N	256.349	3.242	50	40	CGGB	
O=C(N/N=C/c1ccccc1)c1cc(Cl)nc(Cl)c1	162876	WYNSVQJJKMRJOZ-LZYBPNLTSA-N	294.141	3.152	50	40	CGGB	
CCCCC(=O)N/N=C1\C[C@H](C)Cc2cc(OC)ccc21	4905914	SMXKTQGCBGBIIV-XCHVRBFASA-N	288.391	3.288	50	40	CGGB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)c2cccnc2)C1	104228456	WTKJNFMFGQQAGY-ZLMULJHYSA-N	269.348	3.100	50	40	CGGB	
CCCC/C(C)=N/NC(=O)c1c(C)nc2ccc(C)cn12	59444063	SYOIZMDDMPOJDH-LDADJPATSA-N	286.379	3.247	50	40	CGGB	
CCCCNC(=O)/C(C#N)=C\c1cc(C)cc(C)c1	49371896	DVPFDXJYBQCUOI-GDNBJRDFSA-N	256.349	3.127	50	40	CGGB	
FC(F)(F)c1ccccc1-c1nc(CCl)no1	20432715	GIQDUNZXUKYGEP-UHFFFAOYSA-N	262.618	3.494	50	40	CGGB	
N#C/C(=C\c1cnn(-c2ccccc2)c1)c1ccccn1	16694791	ZICKXNVQKZACFS-XNTDXEJSSA-N	272.311	3.331	50	40	CGGB	
COO[C@](C)(C(=O)c1ccccc1)c1ccccc1	68604956	PLYHCFGIBAXCNA-INIZCTEOSA-N	256.301	3.363	50	40	CGGB	
O=C(N/N=C/[C@@H]1CC=CCC1)[C@H]1C[C@@H]1c1ccccc1	16991450	UOAUDCHYSWQHCD-HETFRXRWSA-N	268.360	3.248	50	40	CGGB	
CCCOc1ccc(/C=N/NC(=O)c2ccccc2)cc1	5431687	JZNTWFZEFQTRGN-QGOAFFKASA-N	282.343	3.239	50	40	CGGB	
CC(C)[Si](O[C@H]1C[C@H](N)C[C@@H]1CO)(C(C)C)C(C)C	1857776001	MQIWFISVYAZMKS-KFWWJZLASA-N	287.520	3.277	50	40	CGGB	
O=C[C@H](Br)[C@H](Br)c1ccccc1	1570124	DVHARADPZCQQHR-DTWKUNHWSA-N	291.970	3.085	50	40	CGGB	
C=C[C@@H](CI)OCc1ccccc1	8699993	JDTOTWMLTUHNSF-NSHDSACASA-N	288.128	3.193	50	40	CGGB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccccc1O)C2	103930633	JJMLYWBKFVMLFA-IWHQODAUSA-N	286.375	3.324	50	40	CGGB	
ClCCN(CCCl)C[C@@H]1CCCN2CCCC[C@H]12	4029456	CKMVJJWPYVVOEX-UONOGXRCSA-N	293.282	3.031	50	40	CGGB	biogenic
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2ccncc2)C1	18088341	DFJXENPTGLEKTN-ZWPWWNDZSA-N	269.348	3.100	50	40	CGGB	
C[C@H](Sc1ccccc1)C(=O)N/N=C/c1cccs1	408719992	QWLKWFXROHQUDE-KBVGCWLLSA-N	290.413	3.379	50	40	CGGB	
Cc1cc(Br)cc(C(=O)CBr)c1	96378902	YNXOPPKYQLTAIU-UHFFFAOYSA-N	291.970	3.335	50	40	CGGB	
O=C(Cl)/C=C/c1ccc(F)c(Br)c1	2574177	HFINYPSPUVAVCC-DUXPYHPUSA-N	263.493	3.367	50	40	CGGB	
N#CC(C#N)=Cc1ccc(N(CCCl)CCCl)cc1	1681061	GSEISJCBWGWLDH-UHFFFAOYSA-N	294.185	3.401	50	40	CGGB	
Cc1cc(C=O)c(C)n1-c1ccccc1OC(=O)CCl	8702876	LGYPVELPSAYTIK-UHFFFAOYSA-N	291.734	3.051	50	40	CGGB	
C=CCOc1ccc(C(=O)NNc2ccc(F)cc2)cc1	40068190	HWFFBTHCRKFMSN-UHFFFAOYSA-N	286.306	3.147	50	40	CGGB	
O=C(Nc1ccc(Cl)cc1)c1nnc(CCl)s1	7779438	QYTAZWQXMKULLS-UHFFFAOYSA-N	288.159	3.183	50	40	CGGB	
C[C@H](/C=N/NC(=O)c1cccc(F)c1)c1ccccc1	5531257	QFXJFEHKYFDHJQ-MBNTZHJCSA-N	270.307	3.345	50	40	CGGB	
C/C(Cc1ccccc1)=N\NC(=O)c1ccc(C)cc1	4113333	OWLLYXCBLBRJSB-NBVRZTHBSA-N	266.344	3.343	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1cccc(O)c1	5893192	HTONCCQQHBTQJD-AKLVUOHOSA-N	294.354	3.036	50	40	CGGB	
COc1cc(/C=C(\C#N)c2ccccc2)cc([N+](=O)[O-])c1O	34888024	YFBVFEIGKQOWGP-NTUHNPAUSA-N	296.282	3.373	50	40	CGGB	
Cc1cc(C)n(C(=O)/C(C#N)=C/C=C/c2ccccc2)n1	408977820	KBILCYVLYKKTRN-FYGXEABWSA-N	277.327	3.304	50	40	CGGB	
CC[C@H](C)NC(=O)/C(C#N)=C/c1ccc(Cl)cc1	5656272	HJYCQWZJSNDMCL-MJWAUXSNSA-N	262.740	3.162	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(F)cc1	5494617	DFDBIXCFGJMKRG-UIPUUYQRSA-N	296.345	3.470	50	40	CGGB	
Cc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2)c(O)c1	4814112	LDRWVZUJTNVLIE-MFOYZWKCSA-N	288.734	3.118	50	40	CGGB	
O=C(Cl)c1c[nH]c2cccc(Br)c12	199786198	MEXPGKJLCAYDRL-UHFFFAOYSA-N	258.502	3.309	50	40	CGGB	
N#CC(C#N)=C(N)/C(C#N)=C\c1ccc(-c2ccccc2)o1	876427	OPNARGGJXOOZTN-JYRVWZFOSA-N	286.294	3.114	50	40	CGGB	
CC(C)=NNC(=O)COc1ccccc1-c1ccccc1	5504592	BAZFOABEHMAQJW-UHFFFAOYSA-N	282.343	3.244	50	40	CGGB	
N#C/C(=C\c1ccc[nH]1)C(=O)Nc1ccccc1Cl	15934541	TUVWGWDBKAWGAZ-CSKARUKUSA-N	271.707	3.214	50	40	CGGB	
CN(C)c1ccc(Br)cc1CBr	169798046	KEPAZHFAUXDZJY-UHFFFAOYSA-N	293.002	3.410	50	40	CGGB	
O=C(c1cccc(CBr)c1)C(F)(F)F	13864123	PJBFZGACRBKRKV-UHFFFAOYSA-N	267.044	3.327	50	40	CGGB	in-vivo
CCOC(=O)c1ccc(C(=O)CCCCCl)cc1	575361630	AEZQCYHKIXTASP-UHFFFAOYSA-N	268.740	3.455	50	40	CGGB	
N#C/C(=C/c1cccc(Cl)c1)C(=O)NC1CCCC1	59133087	DBAZOJCAJVMUDW-WQLSENKSSA-N	274.751	3.306	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1F)c1ccc(C)cc1	4118749	SFNQFOIHNAFPIX-LDADJPATSA-N	270.307	3.288	50	40	CGGB	
CCCCOc1ccc(C(=O)Cl)cc1[N+](=O)[O-]	72226336	YXLLFXBOUUEPGC-UHFFFAOYSA-N	257.673	3.153	50	40	CGGB	
Cn1cc(C(=O)N/N=C/c2cccs2)c2ccccc21	550415	IPCVPJRZGKXKLR-CXUHLZMHSA-N	283.356	3.004	50	40	CGGB	
Nc1nc(CCl)nc(Nc2cccc3ccccc23)n1	1298401	STFCNCAFZCLEQK-UHFFFAOYSA-N	285.738	3.089	50	40	CGGB	
N#C/C(=C1/C=C/C(=N/O)C=C1Cl)c1ccccc1	104257791	OHOZMZDVRMWXNP-KWGGFUPYSA-N	256.692	3.486	50	40	CGGB	
CCn1c(C)c(/C=N/NC(=O)c2ccco2)c2ccccc21	409368151	UNXUBLMFBKASNH-WOJGMQOQSA-N	295.342	3.327	50	40	CGGB	
COC(=O)c1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1	5675177	TYODWPUISAPIBN-LFIBNONCSA-N	291.306	3.263	50	40	CGGB	
ClCCN(CCCl)CCCc1ccccc1	1700890	APMORDWSEGHCAQ-UHFFFAOYSA-N	260.208	3.399	50	40	CGGB	
N#CCCN(C(=O)/C(C#N)=C/c1ccco1)c1ccccc1	2361026	NWMFIKFVIOLPCW-WYMLVPIESA-N	291.310	3.133	50	40	CGGB	
Nc1c(Cl)cc(C(=O)Cl)cc1C(F)(F)F	39617241	VFMOALNFJXDNSO-UHFFFAOYSA-N	258.026	3.320	50	40	CGGB	
CC[C@H](C)Oc1cccc(NC(=O)CBr)c1	35605190	DVCOMZOPWHVMRD-VIFPVBQESA-N	286.169	3.197	50	40	CGGB	
CC[Si](CC)(CC)O[C@@H](N(C)C)C(F)(F)F	627281292	DNTJXXXXAZRRJU-SECBINFHSA-N	257.372	3.458	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1ccc(Cl)cc1Cl	4509115	HDHAZBAICIKTCX-UITAMQMPSA-N	270.115	3.463	50	40	CGGB	
CC[C@H](Br)C(=O)N1CCCc2ccccc21	61487383	UCTORAVINMIZJD-NSHDSACASA-N	282.181	3.139	50	40	CGGB	in-vitro
Fc1cc2oc(CCl)nc2cc1Br	604221669	QFTYCIGWQFUWEY-UHFFFAOYSA-N	264.481	3.468	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1ccc(-c2ccc(C#N)cc2)o1	252494429	NVKQLJXNIWMIHR-ZROIWOOFSA-N	292.294	3.288	50	40	CGGB	
Cc1cc(C=C(C#N)C#N)c(C)n1-c1cccc(C(=O)O)c1	4739125	GNATXJZNPMOLEL-UHFFFAOYSA-N	291.310	3.223	50	40	CGGB	
CCCCC(=O)N/N=C\c1ccc(Br)cc1	31670251	TYTIWIREWZUVGB-ZROIWOOFSA-N	283.169	3.089	50	40	CGGB	
N#C/C(=C\[C@H]1CC=CCC1)C(=O)NCc1ccccc1	574642	FJLYATPUENLSJO-LUYJPIOASA-N	266.344	3.109	50	40	CGGB	
CC/C(=N\NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1	12403695	WMIZRONDUPHBIH-BMRADRMJSA-N	297.314	3.139	50	40	CGGB	
O=C(O)[C@H](Br)Cc1ccc(C(F)(F)F)cc1	76570357	XXUZQDZOMJFOFL-MRVPVSSYSA-N	297.070	3.096	50	40	CGGB	
O=C(N/N=C\c1cccc(Cl)c1)c1ccccc1	31719336	ISYSUJPWVBUSQX-YBEGLDIGSA-N	258.708	3.104	50	40	CGGB	
C=CCOc1cccc(/C=N\NC(=O)c2ccc(C)cc2)c1	135746982	YKMLCDMPKSLGOX-UYRXBGFRSA-N	294.354	3.324	50	40	CGGB	
CCCCCCC[C@H](Cl)[C@@H](O)CC#CC#C[C@@H](O)CC	607857638	GFWWFMZKMBIHDK-ULQDDVLXSA-N	298.854	3.483	50	40	CGGB	biogenic,in-vitro
O=C(CCc1ccccc1O)NNc1cccc(Cl)c1	30612098	QTASRLDBKJABOB-UHFFFAOYSA-N	290.750	3.122	50	40	CGGB	
CCc1ccc(/C=N/NC(=O)c2ccccc2)cc1	130796	LTRZTACLNOFEDW-SFQUDFHCSA-N	252.317	3.013	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/[C@H]2C[C@H]3CC[C@@H]2C3)cc1	5540471	JDKFVLHYWOKFJO-FWDAAWMGSA-N	256.349	3.147	50	40	CGGB	
CC[C@@H](Cl)C(=O)c1ccc(OCCN2CCCC2)cc1	575359017	MRQDIXCYKGQHJC-OAHLLOKOSA-N	295.810	3.361	50	40	CGGB	
COc1cc(OC)cc(C(=O)C(C)(C)CCl)c1	575358215	IRLUAGJOIIPFMG-UHFFFAOYSA-N	256.729	3.152	50	40	CGGB	
COc1cc(-c2nc(CCl)cs2)ccc1O	22144846	YVNTZIITHJILNS-UHFFFAOYSA-N	255.726	3.263	50	40	CGGB	
O=C(O)[C@@H](Cl)[C@H](Cl)c1ccccc1Cl	1685374	ROGNXLKOZPRNHI-SFYZADRCSA-N	253.512	3.312	50	40	CGGB	
Fc1cccc(Cn2cc(Cl)c(N=C=S)n2)c1	2536539	KOKLXKCMVJZRRX-UHFFFAOYSA-N	267.716	3.458	50	40	CGGB	
CCN(NC(=O)c1ccc(F)cc1)c1ccc(C)cc1	8050786	CCDDLBPQDYJXBK-UHFFFAOYSA-N	272.323	3.305	50	40	CGGB	
O=C(N/N=C/c1ccsc1)c1cccc(Cl)c1	6330998	CKUNYDZDQDEMJK-VGOFMYFVSA-N	264.737	3.165	50	40	CGGB	
COC(=O)[C@@H](Cl)c1ccccc1C(F)(F)F	50977993	MIHZHARLDBUUOS-QMMMGPOBSA-N	252.619	3.158	50	40	CGGB	
CCO[Si](C)(CCP(=O)(OCC)OCC)OCC	195767057	UTDZETSWQLQWER-UHFFFAOYSA-N	298.392	3.398	50	40	CGGB	
CCOC(=O)COc1ccc(Cl)cc1CCl	1693810	PWRQJAYFNAASMQ-UHFFFAOYSA-N	263.120	3.021	50	40	CGGB	
CCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O	1702888	RGLJQLOTIYVHJG-VIZOYTHASA-N	289.162	3.339	50	40	CGGB	
O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccccc1	3573008	IHWQVOZQVBWUKL-VXLYETTFSA-N	292.260	3.469	50	40	CGGB	
COc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1O	16917182	CFOZJPCSQAQOFS-WQLSENKSSA-N	291.310	3.341	50	40	CGGB	
O=C(Cc1ccc(F)cc1)N/N=C\c1ccccc1Cl	36223918	FYDVXWZJTIGVNK-ZDLGFXPLSA-N	290.725	3.172	50	40	CGGB	
CCC(=O)Nc1sc(/C(C)=C\C#N)c(C)c1C(=O)OC	5027261	RQDMPTOOHCRVAC-VURMDHGXSA-N	292.360	3.119	50	40	CGGB	
CC(/C=C/c1ccco1)=N\NC(=O)c1ccccc1F	5638716	GGVCUNVXCLQEKI-WRFVMNGSSA-N	272.279	3.238	50	40	CGGB	
O=C(O)[C@@H](Br)Cc1ccc(Cl)c(Cl)c1	2807771	QFOGJPHPFFJOSC-LURJTMIESA-N	297.963	3.384	50	40	CGGB	
Br[C@H]1Cc2ccccc2C[C@@H]1Br	103348670	HOUFAHCSZPNYFG-UWVGGRQHSA-N	289.998	3.312	50	40	CGGB	
Cc1csc(-n2c(C)cc(C(=O)CCl)c2C)n1	3394490	YJQCCMDDAXHYJM-UHFFFAOYSA-N	268.769	3.281	50	40	CGGB	
CC(/C=N/NC(=O)c1ccoc1C)=C\c1ccco1	32449	NNLJXGXOKKUJRD-BPNXTJCCSA-N	258.277	3.000	50	40	CGGB	
CCOc1cc(C=C(C#N)C#N)cc(Cl)c1OC	5872128	PWJPSVOMHXUZGZ-UHFFFAOYSA-N	262.696	3.178	50	40	CGGB	
CCCCOC(=O)[C@](C)(O)[C@H](Cl)c1ccccc1	1734165	CPPXLCOCXDTFNI-TZMCWYRMSA-N	270.756	3.061	50	40	CGGB	
COc1cccc2cc([C@@H](C)NC=C(C#N)C#N)oc12	26526110	OFSPLOBVEWTBBU-SNVBAGLBSA-N	267.288	3.023	50	40	CGGB	
O=C(Nc1cc(F)ccc1F)N1CCSSCC1	95982964	DJTJXBROXCRSGV-UHFFFAOYSA-N	290.360	3.194	50	40	CGGB	
Cc1cc(C)n(C(=O)/C(C#N)=C/c2c[nH]c3ccccc23)n1	408980730	WYWSWFLVAHIWII-MDWZMJQESA-N	290.326	3.229	50	40	CGGB	
Cc1c(Cl)cccc1C[C@@H](Br)C(=O)O	76447065	BKUNFYUVFFIIMP-MRVPVSSYSA-N	277.545	3.039	50	40	CGGB	
Cc1cc2c(c3cc4c(cc13)OCO4)C(=O)[C@H]2Cl	26330163	XQZKSLPKQSKYBF-ZDUSSCGKSA-N	260.676	3.353	50	40	CGGB	
CCNC(=O)/C(C#N)=C\c1ccc(-c2ccc(F)cc2)o1	5868247	SXJKJONTJCTNNY-XFXZXTDPSA-N	284.290	3.129	50	40	CGGB	
CCc1c(C)sc(NC(=O)CCCl)c1C#N	6122844	NMRISKLRFTYFBJ-UHFFFAOYSA-N	256.758	3.058	50	40	CGGB	
Cc1ccc(/C=C(\C#N)c2nc(O)c3ccccc3n2)o1	3899776	BIOVQRZKSJGBTD-DHZHZOJOSA-N	277.283	3.301	50	40	CGGB	
CCN(CC)C(=O)/C(C#N)=C\c1ccc(OC(F)F)cc1	6173185	CBJGBDWWZXXEJN-XFXZXTDPSA-N	294.301	3.063	50	40	CGGB	
Cc1ccccc1[C@@H]1C(C#N)=C(N)Oc2n[nH]c(C(C)C)c21	5130063	IKUYMQFIRXMZSL-CYBMUJFWSA-N	294.358	3.060	50	40	CGGB	
CC(=O)Nc1ccc(/C=C(\C#N)c2nc(C)cs2)cc1	8079288	GQFOOGWPVBYLQA-NTUHNPAUSA-N	283.356	3.474	50	40	CGGB	
N#C/C(=C\c1ccccc1[N+](=O)[O-])C(=O)Nc1ccccc1	265657	YGFSZHNCDGFHOT-JLHYYAGUSA-N	293.282	3.140	50	40	CGGB	
O=NN(CCCl)C(=O)c1cc(Cl)cc(Cl)c1	5045767	FQRPMEFRYJXOST-UHFFFAOYSA-N	281.526	3.356	50	40	CGGB	
O=C(O)c1ccc(CCCCBr)cc1	1746190	QNASQGBCQATCED-UHFFFAOYSA-N	257.127	3.102	50	40	CGGB	
CC(C)C(=O)Nc1ccc(C(=O)[C@@H](C)Cl)cc1	3351149	NKRRDBOALIKWRC-SECBINFHSA-N	253.729	3.091	50	40	CGGB	
CC(=O)N/N=C/c1cc(C)n(-c2cccc(C)c2C)c1C	409010517	FGUQQZRWQPIEFM-VCHYOVAHSA-N	283.375	3.181	50	40	CGGB	
CCN1/C(=C/C=C(C#N)C#N)Sc2ccccc21	39440292	WBHQBVPTJRAPIJ-ZSOIEALJSA-N	253.330	3.434	50	40	CGGB	
O=C(N/N=C\c1ccc[nH]1)c1ccc(Cl)cc1Cl	95938409	CUWRDUPDEZXORH-APSNUPSMSA-N	282.130	3.085	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)c2ccc(C)o2)cc1	5477238	YBKOVMAAKRVMDF-SFQUDFHCSA-N	270.332	3.304	50	40	CGGB	
COc1ccc(C(=O)N/N=C/c2ccc(Cl)s2)cc1	5526875	OWFMRBBPZCHQGM-OVCLIPMQSA-N	294.763	3.174	50	40	CGGB	
CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)CBr)C2	5765738	UQVUYLPZSVMLRQ-YGOYTEALSA-N	275.186	3.139	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)o1	2755417	CLDYQYDWVKFJDC-RQZCQDPDSA-N	281.315	3.142	50	40	CGGB	
N#CC1=C(N)C(C#N)(C#N)C2=CCC[C@@H]2C12CCCCC2	4639671	PXSMZKYXEIWLHJ-LBPRGKRZSA-N	278.359	3.057	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1ncc(Cc2ccccc2)s1	3357039	GBNRMRYDGXSPAB-VIFPVBQESA-N	280.780	3.300	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C/c1ccc(C(F)(F)F)cc1	5131300	HAQLSNUPSCTULB-YRNVUSSQSA-N	282.265	3.137	50	40	CGGB	
N#C/C(=C\c1cccc(F)c1)c1nnc2n1CCCCC2	7158914	HYYVLNJHSGUTND-UKTHLTGXSA-N	282.322	3.208	50	40	CGGB	
O=[N+]([O-])c1cccc(-c2cnc(CCCl)o2)c1	36903690	NMBBQGLEZBTNCP-UHFFFAOYSA-N	252.657	3.031	50	40	CGGB	in-vitro
CCOC(=O)/C(C#N)=C\c1ccc(F)c(Br)c1	5185019	YDMPTOYNXRSSNQ-UITAMQMPSA-N	298.111	3.058	50	40	CGGB	
CCOC(=O)N/N=C/c1cc(C)n(-c2ccc(C)cc2)c1C	6318990	UGSUXJZFFWFHEZ-WOJGMQOQSA-N	299.374	3.483	50	40	CGGB	
O=C(CCl)N(C1CC1)[C@H]1CCCc2ccccc21	95348450	GISQBULGVHDDHB-AWEZNQCLSA-N	263.768	3.294	50	40	CGGB	in-vitro
O=C(Cl)[C@H]1CC(=O)N(c2ccc(Cl)cc2Cl)C1	45952606	CDJJVYNLVTXLDC-LURJTMIESA-N	292.549	3.112	50	40	CGGB	
C/C(=N/NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(F)cc1	13325300	DFDBIXCFGJMKRG-XWXBZMLMSA-N	296.345	3.470	50	40	CGGB	
CC(C)c1ccc(/C=N/NC(=O)C2CCCC2)cc1	15933913	LIUDZVIZSQVIQJ-GZTJUZNOSA-N	258.365	3.450	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@H](c2ccccc2F)NC(=O)N1	409373631	WXVYOXNVCVIHHB-LBPRGKRZSA-N	273.311	3.003	50	40	CGGB	
CCCOc1ccc(C(=O)N/N=C(\C)c2ccco2)cc1	216065453	ZMGXVIQJDXKSCR-SFQUDFHCSA-N	286.331	3.222	50	40	CGGB	
COc1cc(C(=O)Cl)c(F)c(C(F)(F)F)c1	91252086	FKJAOSVOAJPKGX-UHFFFAOYSA-N	256.582	3.232	50	40	CGGB	
CCOc1ccc(C(=O)Cl)cc1Br	5653772	LQFMXKIGVFPAGJ-UHFFFAOYSA-N	263.518	3.227	50	40	CGGB	
C/C(=N\NC(=O)[C@H](C)Nc1ccccc1)c1ccc(F)cc1	5586962	LOXBYUQQHCZVJC-DZUMZMOTSA-N	299.349	3.167	50	40	CGGB	
C/C(=N/NC(=O)c1cc2ccccc2cc1O)c1ccco1	3908966	ZAECCYCIFIWLGL-WQRHYEAKSA-N	294.310	3.292	50	40	CGGB	
Cc1ccc(SCC(=O)NN=C2CCCC2)cc1	8515486	VYRHAERPBOVQBJ-UHFFFAOYSA-N	262.378	3.133	50	40	CGGB	
Oc1ccc2ccccc2c1/C=N/CCBr	101053294	ATQMQTWOKDLNAI-OQLLNIDSSA-N	278.149	3.359	50	40	CGGB	
COC(=O)N/N=C/c1ccc(N(C)c2ccccc2)cc1	3526492	ZBQXLZOURHTAQV-SFQUDFHCSA-N	283.331	3.144	50	40	CGGB	
Cn1cccc1/C=C(/C#N)c1nc2ccc(F)cc2[nH]1	408568636	KSKLYDKCRABDEX-YFHOEESVSA-N	266.279	3.105	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)Cc2ccccc2)c(C)c1C	408829144	KTCAQMPEYJSTTD-XDHOZWIPSA-N	280.371	3.305	50	40	CGGB	
CCOC(=O)[C@@]12CC[C@@](C)([C@H]1Br)C2(C)C	225515935	PVVFCCWEDBKAKD-JFUSQASVSA-N	275.186	3.139	50	40	CGGB	
N#C/C(=C\c1cccn(-c2ccccc2)c1=S)C(=O)O	239562970	NVIPEIKHVYIIMA-UHFFFAOYSA-N	282.324	3.198	50	40	CGGB	
[C-]#[N+][C@H](Cc1ccccc1)B1OC(C)(C)C(C)(C)O1	1776011394	FIYTXTSCFOQGEU-CYBMUJFWSA-N	257.142	3.148	50	40	CGGB	
ClCc1cc2c(cc1Br)OCCCO2	17043782	ONPBBZOESDHYSC-UHFFFAOYSA-N	277.545	3.349	50	40	CGGB	
Cc1cccc(/C=N/NC(=O)c2ccc(C(C)(C)C)cc2)n1	59484686	LGCKVUGHHZGCNB-XDHOZWIPSA-N	295.386	3.451	50	40	CGGB	
Cc1cc(C)c(C[C@H](Br)C(=O)O)c(C)c1	107843334	FAIFTWZJYHABGP-NSHDSACASA-N	271.154	3.002	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1ccccc1O[C@H](C)CC	408601462	JYEBVZWMLCTKDL-XTCQQWIJSA-N	273.332	3.334	50	40	CGGB	
O=C(N/N=C\c1ccccc1F)c1cc2ccccc2o1	408844312	HXNLHDXYLFBISE-ZDLGFXPLSA-N	282.274	3.336	50	40	CGGB	
C[C@H]1CCc2sc(C(=O)N/N=C/c3ccco3)cc2C1	7982991	ACLSAKJLISVZSW-JSJZUPIVSA-N	288.372	3.230	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/C=C/c1ccccc1[N+](=O)[O-]	3574704	JPTWMVFELVOPQD-UYLQCNQNSA-N	291.307	3.119	50	40	CGGB	
CC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)cc1	17023432	WPXKZSHYZWHWFK-NTEUORMPSA-N	294.310	3.336	50	40	CGGB	
COc1ccc(/C=N/NC(=O)/C=C/c2ccc(C)cc2)cc1	409056758	IDQIEBJGGIJVAT-CBLICJDJSA-N	294.354	3.167	50	40	CGGB	
C[C@@H](Oc1ccccc1)C(=O)NN=C/C=C/c1ccccc1	245241742	OBNPPHAEQOBVNK-MNTXFXHXSA-N	294.354	3.269	50	40	CGGB	
C=CC(C)(C)C(=O)/C(C#N)=C/c1ccc(OC)cc1	36938	IPZHVQUIOMCUPA-JLHYYAGUSA-N	255.317	3.383	50	40	CGGB	
COc1ccc(NC(=O)/C(C#N)=C\c2ccc(C)o2)cc1	173294	IWUDGPVJJWUMSD-XFXZXTDPSA-N	282.299	3.142	50	40	CGGB	
C/C(=N\NC(=O)C1CC1)c1ccc(Cl)c(Cl)c1	370003	CCRGAXHJRXIMQZ-VIZOYTHASA-N	271.147	3.244	50	40	CGGB	
Cl[C@H](CN1CCCCC1)[C@H](Cl)CN1CCCCC1	1842976	ADLNXBULEZEJCE-ZIAGYGMSSA-N	293.282	3.173	50	40	CGGB	
C[C@@H]1CCCN(c2ccc(NC(=O)CCl)cc2)C1	819583	XLYILAICUBXNDB-LLVKDONJSA-N	266.772	3.100	50	40	CGGB	
C[C@@H](c1ccco1)N(C(=O)CCl)c1ccccn1	12504577	FGGSEWIDQFALHM-JTQLQIEISA-N	264.712	3.008	50	40	CGGB	
Cc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc1C	18198863	XMHGOQDHCBFZCV-KRWDZBQOSA-N	291.354	3.104	50	40	CGGB	
CC[C@@H](c1ccccc1)N(C(=O)CCl)C1CC1	79418724	LYQJRCWWEGZTOB-ZDUSSCGKSA-N	251.757	3.368	50	40	CGGB	
CC(=O)Nc1ccc([C@H]2C[C@H](C)C=C(C#N)O2)cc1	4267465	XWKFIQIWQPVWFQ-MEBBXXQBSA-N	256.305	3.150	50	40	CGGB	biogenic
CC(C)c1ccc(OCC(=O)N/N=C/c2ccccc2)cc1	580249	ZOLOBGRPQVNUKD-XDHOZWIPSA-N	296.370	3.339	50	40	CGGB	
C/C(=N\NC(=O)Cn1ccc2ccccc21)c1ccccc1	14775739	IRNQQPBEYLFUOV-XMHGGMMESA-N	291.354	3.182	50	40	CGGB	
CC(C)[C@H](Br)C(=O)N[C@@H](C)c1ccccc1	19517148	OEYGLXRKCCFSKP-JQWIXIFHSA-N	284.197	3.283	50	40	CGGB	in-vitro
O=C(O)[C@@H](Br)Cc1cccc(C(F)(F)F)c1	76570344	ZJJSXWDONJKLFP-QMMMGPOBSA-N	297.070	3.096	50	40	CGGB	
O=C(COc1ccc(Cl)cc1Cl)N=C=S	70461499	XSPCYYOEDLPPAR-UHFFFAOYSA-N	262.117	3.002	50	40	CGGB	
CCCCc1ccc(N2C[C@@H](C(=O)Cl)CC2=O)cc1	45952308	NTKNNIOSTHQPFA-LBPRGKRZSA-N	279.767	3.148	50	40	CGGB	
O=C(CCl)Nc1ccc(N2CCCCCC2)cc1	299670	MGNASFRGYKAMPD-UHFFFAOYSA-N	266.772	3.244	50	40	CGGB	
CC(C)c1ccc(C=NNC(=O)COc2ccccc2)cc1	11582532	LGXTUKCSVHFJSJ-UHFFFAOYSA-N	296.370	3.339	50	40	CGGB	
CNC(=O)/C(C#N)=C/c1ccc(-c2ccc(Cl)cc2)o1	277591	RKAWMJBAGUCXKH-DHZHZOJOSA-N	286.718	3.253	50	40	CGGB	
O=C(Nc1ccc(N2CCCC2)cc1)C(Cl)Cl	1393193	VIOGBJXJWGZNIV-UHFFFAOYSA-N	273.163	3.029	50	40	CGGB	
N#CC(C#N)=C1c2ccccc2C(=O)c2ccccc21	1674794	BZOPOLKEYVGAJI-UHFFFAOYSA-N	256.264	3.080	50	40	CGGB	
CN(/C=C(\C#N)C(=O)Nc1ccccc1)c1ccccc1	57414056	KXFLFWHMNJOBNQ-BUHFOSPRSA-N	277.327	3.169	50	40	CGGB	
Cc1ccc(/C=C/C(=O)N/N=C/c2ccccc2)cc1	9094798	PUYJYYHWZIOAPW-RZMWGWOTSA-N	264.328	3.159	50	40	CGGB	
COc1ccc(/C(C)=N\NC(=O)c2cc(C)oc2C)cc1	19799332	QJKYQICTAOTWHB-BOPFTXTBSA-N	286.331	3.059	50	40	CGGB	
C[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/c1c[nH]c2ccccc12	408721775	YKIXITSIVKJLAG-QAXHHPHWSA-N	295.386	3.444	50	40	CGGB	
CCCCCCOC(=O)[C@@H](Br)CC	5524019	AXPPUDLSKDAEGB-VIFPVBQESA-N	251.164	3.283	50	40	CGGB	
C[C@H]1C[C@@H](C)CN(c2ccc(NC(=O)CCl)cc2)C1	15417079	IFLFDRRRBCVIMR-TXEJJXNPSA-N	280.799	3.346	50	40	CGGB	
N#C/C(=C\c1ccccc1OCc1ccccc1)C(N)=S	1925576	GIAQDCNWMWUXAY-XNTDXEJSSA-N	294.379	3.459	50	40	CGGB	
CCc1cccc(C)c1-n1c(C)cc(/C=N/NC(C)=O)c1C	59105199	PUYJJHBMJRIXMV-YBFXNURJSA-N	297.402	3.435	50	40	CGGB	
O=C(Cl)[C@@H]1CC(=O)N(c2cccc(Cl)c2Cl)C1	45952562	OYGBMRYWWNVDJK-ZCFIWIBFSA-N	292.549	3.112	50	40	CGGB	
CN1C(=N)[C@](Cc2ccccc2)(OO)c2ccccc21	102063210	RWYDUTOUKHJUCS-MRXNPFEDSA-N	268.316	3.041	50	40	CGGB	
CC[C@H](Br)C(=O)c1ccnc(Cl)c1	199751721	VMMFWDORHWGKAE-ZETCQYMHSA-N	262.534	3.091	50	40	CGGB	
CC1=C(C#N)C(c2cccc(F)c2)C(C#N)=C(C)N1	19690561	XRBBQKLRYFOCGG-UHFFFAOYSA-N	253.280	3.108	50	40	CGGB	
Cc1c(C(=O)N(CCCl)CCCl)[nH]c2ccccc12	1696765	MZLCSEACEWAUJT-UHFFFAOYSA-N	299.201	3.396	50	40	CGGB	
CCCC[C@H](C(=O)O)[C@H](C)CC(=O)NNc1ccccc1	4559092	NSLSFEASCLMMRX-OCCSQVGLSA-N	292.379	3.047	50	40	CGGB	
O=C(N/N=C/c1ccc(F)cc1)c1cc2ccccc2[nH]1	1498148	HXNZHWOZRLSZPS-VCHYOVAHSA-N	281.290	3.071	50	40	CGGB	
CSC1=C(C#N)[C@H](c2cccc(Cl)c2)CC(=O)N1	9012783	MMOKXPMSBZTUCE-JTQLQIEISA-N	278.764	3.042	50	40	CGGB	
COc1ccc2c(CCBr)c[nH]c2c1	36374060	FJBFFCZCJJWVLC-UHFFFAOYSA-N	254.127	3.114	50	40	CGGB	
COc1ccc2c(c1)N(C(=O)CCl)C(C)(C)C=C2C	223234291	WCPJBYDCHRSXSN-UHFFFAOYSA-N	279.767	3.463	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2C)o1	16362915	IADOYUMXONOJSU-LCYFTJDESA-N	266.300	3.442	50	40	CGGB	
C[C@H](Cl)C(=O)N(C)Cc1c(F)cccc1Cl	35186640	SWAFHAYXYJNDSQ-ZETCQYMHSA-N	264.127	3.065	50	40	CGGB	in-vitro
CCCCCCCCCCCC(=O)NNC(=O)CCl	100960695	JILRBBSNTIQFMH-UHFFFAOYSA-N	290.835	3.294	50	40	CGGB	
O=P(Cl)(Cl)N(CCCl)CCCl	60150866	IQPMYTNILJQKBS-UHFFFAOYSA-N	258.900	3.352	50	40	CGGB	in-vitro
O=C(F)/C(F)=C(\F)C(F)(C(F)(F)F)C(F)(F)F	95682081	ZDDYAQBRMKIGMY-OWOJBTEDSA-N	278.045	3.466	50	40	CGGB	
C=CC[C@H]1NC(=O)[C@@H]1[C@@H](C)O[Si](C)(C)C(C)(C)C	195795987	XMESNJHIQDAMPG-IJLUTSLNSA-N	269.461	3.087	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@H](C)c2ccccc2)o1	370448	XOMBGKSEBIATEF-QQFZQELXSA-N	280.327	3.372	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F	3887336	YLZOXKUMFHRVNS-RXMQYKEDSA-N	296.632	3.179	50	40	CGGB	
C/C=C\C1(/C=C\C)C(=O)OC(=O)C1(/C=C\C)/C=C/C	104360707	OYNOZYCJSZYBNV-BIJRICHISA-N	260.333	3.347	50	40	CGGB	
O=C(Cl)[C@@H]1CC(=O)[C@@H](c2ccccc2OC(F)F)C1	57328314	GFJLMYCNKSKMDD-IONNQARKSA-N	288.677	3.116	50	40	CGGB	
O=C(N/N=C\c1ccccc1C(F)(F)F)c1ccccc1	33361487	HZGUJJYHSLNZME-GRSHGNNSSA-N	292.260	3.469	50	40	CGGB	
CCc1ccc(CC(=O)N/N=C(\C)c2cccs2)cc1	409361616	CORSRKMOTVOBLN-SFQUDFHCSA-N	286.400	3.393	50	40	CGGB	
CC(C)(C)c1ccc(CC(=O)N/N=C/c2ccco2)cc1	408569000	XXNCVJCHCNLWCY-LDADJPATSA-N	284.359	3.270	50	40	CGGB	
CCOC(=O)c1[nH]c2ccc(OC)cc2c1N=C=S	67172523	HSEFEIAUODFRGS-UHFFFAOYSA-N	276.317	3.088	50	40	CGGB	
C/C(=N/NC(=O)c1cccnc1)c1ccc(C(C)C)cc1	5006156	GZVHFKXINNIREE-UYRXBGFRSA-N	281.359	3.359	50	40	CGGB	
CC(C)COc1ccccc1/C=N/NC(=O)c1ccccc1	169881245	OMIYYSJQDZOESC-XDHOZWIPSA-N	296.370	3.485	50	40	CGGB	
O=[S@](c1ccccc1)[C@H](Cl)C1(O)CCCCC1	4620523	NZYSTWDIHAWZTR-SJCJKPOMSA-N	272.797	3.054	50	40	CGGB	
C/C(Cc1ccccc1)=N\NC(=O)C1CCCCC1	13554654	NYLBFWXVETVANS-GHRIWEEISA-N	258.365	3.302	50	40	CGGB	
COc1ccc(/C=C(/C#N)c2ccccn2)c(OC)c1	34889762	YCUUUNYRLIKKCP-LCYFTJDESA-N	266.300	3.163	50	40	CGGB	
C[C@H](Cl)C(=O)/C=C1\N(C)c2ccccc2C1(C)C	32626765	KUGWBNVGENNEAT-ADVUTCEVSA-N	263.768	3.494	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)c2cccs2)cc1	13965304	HDRROZQTKTWXMI-LFIBNONCSA-N	272.373	3.465	50	40	CGGB	
O=S(=O)(c1ccccc1)[C@@H]1CCCC[C@@H]1Cl	1700446	OBWNQTHXCSRBBL-NWDGAFQWSA-N	258.770	3.010	50	40	CGGB	
CCC(CC)=NNC(=O)CSCc1ccc(OC)cc1	107845925	JWVYHUZFBPZYLL-UHFFFAOYSA-N	294.420	3.221	50	40	CGGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(F)cc2)n1	1803185	MOOPOSVUQJKSIO-UKTHLTGXSA-N	281.290	3.075	50	40	CGGB	
C/C(CC(C)C)=N/NC(=O)c1c[nH]c2ccccc12	4844313	CGLMDATZVRLOEW-BOPFTXTBSA-N	257.337	3.320	50	40	CGGB	
Cc1cccc(N[C@H](C)C(=O)N/N=C2/CCCC[C@@H]2C)c1	28632559	UCOAVJFIZHWFLQ-SZFSDLTGSA-N	287.407	3.478	50	40	CGGB	
O=C(CCl)Nc1ccc(NC(=O)c2cccs2)cc1	47844024	BSBGCQDGMLJAGT-UHFFFAOYSA-N	294.763	3.178	50	40	CGGB	
CC1(C)[C@@H]2CC=C(/C=N/NC(=O)CNc3ccccc3)[C@@H]1C2	102377649	OMLCIQZRORJXPA-KNTPFCCGSA-N	297.402	3.193	50	40	CGGB	
Cc1ccc(CC(=O)N/N=C/c2ccc(C)s2)c(C)c1	20195546	MDCOTUDZSDNRPB-LICLKQGHSA-N	286.400	3.366	50	40	CGGB	
C/C(=N\NC(=O)COc1ccccc1)c1ccc(C)c(C)c1	5684042	SSQQWKYXQVCMQC-XDJHFCHBSA-N	296.370	3.223	50	40	CGGB	
O=C(N/N=C\c1ccccc1O)c1cccc2ccccc12	17315925	XBOYSPDHMHKBDG-UNOMPAQXSA-N	290.322	3.309	50	40	CGGB	
CCCCC(=O)N/N=C/c1c(O)ccc2ccccc12	1702902	XJEORCBNVGOXTQ-GZTJUZNOSA-N	270.332	3.186	50	40	CGGB	
COc1ccccc1/C=C(\C#N)C(=O)N[C@H]1CCCC[C@H]1C	6586185	KIUHHWKUILERTA-QLILSWMVSA-N	298.386	3.297	50	40	CGGB	
COc1ccccc1/C=C/C=N/NC(=O)c1cc(C)oc1C	2224709	YARPLJKDVJFALR-MJOGEOKXSA-N	298.342	3.334	50	40	CGGB	
N#C/C(=C/c1cccs1)C(=O)NCCCc1ccccc1	409227839	RTTCZCWQSZXKJI-QINSGFPZSA-N	296.395	3.404	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C\c1cc(Cl)c(O)c(Cl)c1	408769089	NOWIKKPROOQGPC-OQFOIZHKSA-N	299.157	3.131	50	40	CGGB	
CCCOc1ccc2ccccc2c1/C=N/NC(C)=O	409009907	CKVJORUIETZPBB-GZTJUZNOSA-N	270.332	3.099	50	40	CGGB	
CCOc1ccc(C(=O)CBr)cc1Cl	82586167	FDJQTSVEICAMCH-UHFFFAOYSA-N	277.545	3.316	50	40	CGGB	
CC(C)=CCC/C(C)=C\C=N\NC(=O)c1cc(C)[nH]n1	2345123	SNOXICXNXJGBRD-OOBCCFMBSA-N	274.368	3.126	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1[C@@H]2CCCC[C@]21C)c1ccccc1	107876936	DKRWRDYTHLLZCM-MRLRFJQPSA-N	270.376	3.353	50	40	CGGB	
O=C1OC(=O)[C@@]23CCCC[C@@]12CC=C1CCCC[C@H]13	104285204	ISHHSFXBLIFMIK-WQVCFCJDSA-N	260.333	3.137	50	40	CGGB	
N#C/C(=C/c1ccc(C#N)cc1)c1cccc(C#N)c1	408567995	RHYLNBYHBDCAOQ-IUXPMGMMSA-N	255.280	3.494	50	40	CGGB	
N#C/C(=C/c1cc2ccccc2o1)C(=O)NCc1ccco1	98002272	VERPWCWXDXRSCP-LCYFTJDESA-N	292.294	3.249	50	40	CGGB	
Cc1cccc(OCC(=O)N/N=C/[C@H](C)c2ccccc2)c1	4132018	VUOFPMAFHQSNCO-UZUMKDMXSA-N	296.370	3.280	50	40	CGGB	
Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1ccc(F)cc1	3403249	PGGBIPFEMQFLHE-VXLYETTFSA-N	295.317	3.379	50	40	CGGB	
CCOc1ccc(NC(=O)C(C#N)=C2CCCC2)cc1	127266	WPEFWNGYFZCTQC-UHFFFAOYSA-N	270.332	3.418	50	40	CGGB	
COc1ccccc1NC(=O)[C@@H](Br)C(C)C	4031974	ZYZUKMKPPDUGFS-NSHDSACASA-N	286.169	3.053	50	40	CGGB	
O=C(CCl)N(Cc1ccccc1)Cc1ccco1	4218525	ZXUJFKOISSOAHU-UHFFFAOYSA-N	263.724	3.047	50	40	CGGB	
CCc1ccc(C2=NO[C@@H](CBr)C2)cc1	217842003	JDDVCUCIAPEUGX-LLVKDONJSA-N	268.154	3.137	50	40	CGGB	
CC(C)CCCCNC(=O)[C@@H](Br)C(C)C	72221198	LHMVHDWETQPRFO-NSHDSACASA-N	278.234	3.348	50	40	CGGB	
CC(C)N(C(=O)CCl)[C@H](C)c1ccc(F)cc1	79418768	ZFIHXFGLHQDAOH-SNVBAGLBSA-N	257.736	3.363	50	40	CGGB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NN=Cc1ccc(O)cc1)C2	251174689	PQZHJSXKEMUNIG-KBXCAEBGSA-N	298.386	3.225	50	40	CGGB	
CC(C)(C)OC(=O)C1(CBr)CCCC1	616568879	HWTMREYHRWRCSX-UHFFFAOYSA-N	263.175	3.283	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(C)o1	5618348	MMUMMTAVTINWJS-ZGRIDLSWSA-N	282.343	3.232	50	40	CGGB	
COc1ccc(/C(C)=N\NC(=O)Cc2ccc(C)cc2)cc1	5968260	XSYYSZLULMYIQT-RGEXLXHISA-N	296.370	3.087	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1Cl)c1ccccc1O	5382049	PMGOZQVNKAXTHT-LICLKQGHSA-N	288.734	3.200	50	40	CGGB	
CN(C)c1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1	1450783	DDQVMQBXGUMBNE-NTCAYCPXSA-N	297.402	3.108	50	40	CGGB	
Cc1cccc(NCCCC(=O)N/N=C/c2ccccc2)c1	3151457	WHIBHAMLGGIUEE-XSFVSMFZSA-N	295.386	3.337	50	40	CGGB	
O=C(CCCCl)N1CCc2[nH]c3ccccc3c2C1	3669490	PAOMATUKHSKOND-UHFFFAOYSA-N	276.767	3.072	50	40	CGGB	
BrCCOc1ccccc1Br	4291179	LOVVQTBEUIBASP-UHFFFAOYSA-N	279.959	3.223	50	40	CGGB	
Cc1cccc(N[C@H](C)C(=O)N/N=C2\CCCC[C@@H]2C)c1	15930897	UCOAVJFIZHWFLQ-VTNSMKTPSA-N	287.407	3.478	50	40	CGGB	
CC(C)=CCC/C(C)=C\C=N/NC(=O)c1cc(C)[nH]n1	33571351	SNOXICXNXJGBRD-FNOQKXNMSA-N	274.368	3.126	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(Cl)cc1)c1cccs1	14003107	MWEANGOBCTYIQQ-MHWRWJLKSA-N	292.791	3.484	50	40	CGGB	
Cc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1	1942887	XWJMFCVSNXHBKS-LFIBNONCSA-N	283.352	3.333	50	40	CGGB	
CCCC/C(C)=N/NC(=O)COc1cccc(C)c1	4523812	LZTVXVIPRZYKRB-DTQAZKPQSA-N	262.353	3.056	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C/c1c(Cl)cccc1Cl	6545256	GNVIFEWUXBSKFV-RMKNXTFCSA-N	283.158	3.425	50	40	CGGB	
O=C(N/N=C1/C[C@H]2CC[C@@H]1C2)c1cc2ccccc2cc1O	4646673	GUXLIZBICPCSSH-MTTMBLFESA-N	294.354	3.451	50	40	CGGB	
COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)cc1	32186371	CHGQESPVTMAYES-RAXLEYEMSA-N	296.301	3.380	50	40	CGGB	
CC(C)N(Cc1nccc2ccccc12)C(=O)CCl	79422073	QIVZLXHHWLBHGF-UHFFFAOYSA-N	276.767	3.211	50	40	CGGB	
O=C1C[C@@H](c2ccc(CCl)c(C(F)(F)F)c2)CN1	199775952	GPDAKEHEKWRDTF-SECBINFHSA-N	277.673	3.048	50	40	CGGB	
C/C(=N\NC(=O)CNc1cccc(C)c1)c1ccc(C)cc1	226633	VHYIIWVVTBPAON-HMMYKYKNSA-N	295.386	3.256	50	40	CGGB	
N#C/C(=C\C=C\c1ccccc1)C(=O)NCc1ccco1	13554749	LNAGSCGYXKPTCX-XRCNLDATSA-N	278.311	3.059	50	40	CGGB	
FC(F)COc1ccc(CBr)cc1	37756200	WAZITLMYGULIBU-UHFFFAOYSA-N	251.070	3.225	50	40	CGGB	
Cc1onc(-c2ccccc2)c1-c1nc(CCl)no1	165865	POUNHYXLWIDURY-UHFFFAOYSA-N	275.695	3.439	50	40	CGGB	
Cc1[nH]c(-c2ccccc2)cc1C(C#N)=C(C#N)C#N	792452	MYYYVTFQKXGSFL-UHFFFAOYSA-N	258.284	3.314	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1ncc(C(F)(F)F)cc1Cl	3887343	SYJOJINJYYDHFL-BYPYZUCNSA-N	287.068	3.320	50	40	CGGB	
N#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc(C#N)cc1	409368542	BCNPFXLBZCIHOK-AUWJEWJLSA-N	291.266	3.236	50	40	CGGB	
FC1(F)Oc2cccc(CCCBr)c2O1	36450871	ILBYHQKNGURSBD-UHFFFAOYSA-N	279.080	3.336	50	40	CGGB	
COc1cccc(/C=C(\C#N)C(=O)Nc2ccccc2)c1	16411095	YCITWQGCYWUVOH-GXDHUFHOSA-N	278.311	3.241	50	40	CGGB	
CN1C(=N)[C@@](Cc2ccccc2)(OO)c2ccccc21	102063205	RWYDUTOUKHJUCS-INIZCTEOSA-N	268.316	3.041	50	40	CGGB	
C[C@H](Cl)CN(C[C@H](C)Cl)C(=O)c1ccccc1	1763105	XXZOIPFSVQPCBI-QWRGUYRKSA-N	274.191	3.383	50	40	CGGB	
[O-][n+]1c(CCl)nc2ccccc2c1-c1ccccc1F	1865808	ZFIPMLRZYZSRQN-UHFFFAOYSA-N	288.709	3.413	50	40	CGGB	
CC(C)OC(=O)N[C@H](Cl)C(Cl)(Cl)Cl	3180315	KXMBTLPPARMCMD-BYPYZUCNSA-N	268.955	3.056	50	40	CGGB	
O=C(CCl)N1c2ccccc2OC[C@H]1c1ccccc1	1392373	KLWBVYWJBXUVGG-AWEZNQCLSA-N	287.746	3.392	50	40	CGGB	
CCOc1ccc(CC(=O)N/N=C(\C)c2ccccc2)cc1	408711885	OXSGGBBNXNAULY-XMHGGMMESA-N	296.370	3.168	50	40	CGGB	
O=C(N/N=C/Cc1ccccc1)c1ccc(Cl)cc1	6338149	WQBGRHKBQBILNW-GZTJUZNOSA-N	272.735	3.298	50	40	CGGB	
CCOC(=O)/C(C#N)=C\Nc1cccc(C(F)(F)F)c1	100862467	FNHPLXBWPGHIAL-HJWRWDBZSA-N	284.237	3.088	50	40	CGGB	
ClCc1nc(Cl)c2cnn(-c3ccccc3)c2n1	71372284	ZOANCJOAKNNRRG-UHFFFAOYSA-N	279.130	3.208	50	40	CGGB	in-vitro
C/C(=N\NC(=O)COc1ccc(C)c(C)c1)c1ccccc1	5342606	RNFVBACNBZYWRG-XDJHFCHBSA-N	296.370	3.223	50	40	CGGB	
CCCCCC(=O)N/N=C/c1cccc(Cl)c1	5308393	WXNNHAMSSMYEPH-XNTDXEJSSA-N	252.745	3.370	50	40	CGGB	
CC(=O)N/N=C/c1cc(C)n(-c2ccccc2Cl)c1C	28216678	FSNOEUHCBVHXPA-RQZCQDPDSA-N	289.766	3.218	50	40	CGGB	
COc1ccc(NC(=O)/C(C#N)=C\c2ccccc2F)cc1	69009120	HMVBPPXOEQUZIF-RAXLEYEMSA-N	296.301	3.380	50	40	CGGB	
C/C(=N\NC(=O)Cc1cc(C)ccc1C)c1ccccc1	409360037	CZWTWHPQXZPWBJ-XDJHFCHBSA-N	280.371	3.386	50	40	CGGB	
O=C(CCl)N(CC1CCCC1)c1cccc(O)c1	199757733	KNDDNZSFJPAJLU-UHFFFAOYSA-N	267.756	3.154	50	40	CGGB	
N#CC(C#N)=Cc1cc([N+](=O)[O-])c(Cl)cc1Cl	5943567	BZLOIKITEIQVRQ-UHFFFAOYSA-N	268.059	3.332	50	40	CGGB	
C[C@H](/C=N/NC(=O)c1ccccc1F)c1ccccc1	5747943	ULRDRWIFLOBHCQ-MBNTZHJCSA-N	270.307	3.345	50	40	CGGB	
Cc1ccccc1[C@@H](C)NC(=O)/C(C#N)=C\c1ccco1	98004637	VDFHOIUMBWWBTP-JFBXQDQPSA-N	280.327	3.372	50	40	CGGB	
C=CCn1cc(/C=N/NC(=O)c2ccco2)c2ccccc21	409368488	YIGXHEAKUUVHKD-WOJGMQOQSA-N	293.326	3.184	50	40	CGGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccc(N(C)C)o1	34988032	CWXLQXKXMTYCOH-RAXLEYEMSA-N	295.342	3.200	50	40	CGGB	
CC(C)(CCl)C(=O)NCc1ccc(F)c(Cl)c1	2152645	QWIGZCVPUXJGIW-UHFFFAOYSA-N	278.154	3.360	50	40	CGGB	
NC(=O)N/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1	6219860	XPOCQFGWNIJVSQ-OMCISZLKSA-N	298.129	3.256	50	40	CGGB	
COc1ccc(CBr)c(OC(F)(F)F)c1	12359206	WTIDQDJNMQCCNS-UHFFFAOYSA-N	285.059	3.489	50	40	CGGB	
O=[N+]([O-])[C@@H](Cl)[C@@H](Cl)C(Cl)=C(Cl)Cl	1640412	JWWMPZYGOIZMQH-ZAFYKAAXSA-N	273.330	3.321	50	40	CGGB	
COc1ccc(NC(=O)/C(C#N)=C\c2ccc(F)cc2)cc1	6009026	IZZRNSRESMHCHT-RAXLEYEMSA-N	296.301	3.380	50	40	CGGB	
CCCCC(=O)N/N=C\c1ccc(N(C)C)cc1Cl	8627529	CNIZGBDJFYYDSA-YBEGLDIGSA-N	281.787	3.046	50	40	CGGB	
CC(C)C(=O)N/N=C\c1ccccc1OCc1ccccc1	58885374	OHZLYIDYDUXGEE-UNOMPAQXSA-N	296.370	3.372	50	40	CGGB	
ClC[C@H]1CN(Cc2c(Cl)cccc2Cl)CCO1	79387371	DWUIEUUTTIETLJ-VIFPVBQESA-N	294.609	3.433	50	40	CGGB	
COc1cc(Br)c(Cl)cc1C(=O)Cl	45957495	RUXHQYMDTCVIRC-UHFFFAOYSA-N	283.936	3.490	50	40	CGGB	
CCCCOC(=O)[C@@](C)(O)[C@@H](Cl)c1ccccc1	1734168	CPPXLCOCXDTFNI-JSGCOSHPSA-N	270.756	3.061	50	40	CGGB	
O=C(CCSc1ccccc1)NN=C1CCCC1	59473026	RUIUDCBVYIBWBT-UHFFFAOYSA-N	262.378	3.215	50	40	CGGB	
O=C(CSCCc1ccccc1)NN=C1CCCCC1	408726235	KHFBEGBDISJKSJ-UHFFFAOYSA-N	290.432	3.399	50	40	CGGB	
Cc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)n1	33634728	QSRXDQDRUFJQOL-FMIVXFBMSA-N	260.300	3.331	50	40	CGGB	
Cc1cc(N(CC2CCC2)C(=O)CCl)ccc1O	199756872	VOGXDJVWCIYXNA-UHFFFAOYSA-N	267.756	3.073	50	40	CGGB	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2[C@H]1C=CCCC1	549856	HXKCQCXVJJIJLN-NHYWBVRUSA-N	298.386	3.326	50	40	CGGB	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@H]2[C@@H]1C=CCCC1	549855	HXKCQCXVJJIJLN-IAQYHMDHSA-N	298.386	3.326	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1F)c1cccs1	4543244	VDLRQLGLCOVCRZ-OQLLNIDSSA-N	262.309	3.041	50	40	CGGB	
Fc1ccc(CO[C@@H](CCl)CBr)cc1	110748187	PCUGWVAIOVTXCS-SNVBAGLBSA-N	281.552	3.345	50	40	CGGB	
C=C(C#N)[C@@](C#N)(OC)Oc1cccc2ccccc12	685935996	JBAWEZSBELCMCD-INIZCTEOSA-N	264.284	3.165	50	40	CGGB	
Cc1ccc(/C(=C/C=C(C#N)C#N)N2CCCC2)cc1	16291443	QRAYFEYTJRCLOJ-MFOYZWKCSA-N	263.344	3.405	50	40	CGGB	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1nccs1	3258029	KUHXBIVGQDHTMW-JXMROGBWSA-N	289.747	3.342	50	40	CGGB	
CCCCCCCC(=O)N/N=C(\C)c1cccnc1	8385066	BPWOJWHPDJITOZ-GHRIWEEISA-N	261.369	3.282	50	40	CGGB	
CCOc1cc(CNC(=O)CCl)cc2ccccc12	96527829	KLJGRUNJGPKISB-UHFFFAOYSA-N	277.751	3.094	50	40	CGGB	
FC(F)(F)CNc1ccccc1OCCBr	1083810979	HCVZZUFSBZKLCD-UHFFFAOYSA-N	298.102	3.435	50	40	CGGB	
N#C/C(=C/c1cccs1)C(=O)NC1CCCCC1	1450776	CKNAFQHCKSSBLJ-LUAWRHEFSA-N	260.362	3.104	50	40	CGGB	
N#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc(Cl)cc1	66782	TYSLNPPBTNRRPO-OAHLLOKOSA-N	298.729	3.264	50	40	CGGB	
CC(C)=C1C(=O)OC(=O)/C1=C\c1c(C)n(C)c2ccccc12	100816788	CUAOYRMQNZCRBX-ZROIWOOFSA-N	295.338	3.290	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)s1	2759163	BBMMLRYXNBQDBU-NTEUORMPSA-N	282.368	3.280	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1ccc(OCC(C)C)cc1	6939957	AGFWTCCKFSRLJX-ZROIWOOFSA-N	273.332	3.191	50	40	CGGB	
N#C/C(=C/c1cccnc1)c1ccccc1[N+](=O)[O-]	6189790	YRFBVWCEIFLTMX-WQLSENKSSA-N	251.245	3.054	50	40	CGGB	
C/C(=N/NC(=O)c1ccc(C)cc1)c1ccccc1	16989226	VOVUTWVKLGHAIA-LGMDPLHJSA-N	252.317	3.149	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1Cl)c1ccc(N)cc1	112811	BNVRWRPJAJMYJV-VCHYOVAHSA-N	287.750	3.076	50	40	CGGB	
CCOC(=O)C1=C(Cl)c2ccccc2N[C@@H]1Cl	3015481	ULTYOQAEVQZOIO-NSHDSACASA-N	272.131	3.190	50	40	CGGB	
COc1ccc(Cl)cc1C(=O)N/N=C/c1ccsc1	5527197	KAQZYYNTJJJUHX-VIZOYTHASA-N	294.763	3.174	50	40	CGGB	
N#CC(C(=O)NCc1ccccc1)=C1CCCCCC1	5603217	PFZAPOISWIFAFJ-UHFFFAOYSA-N	268.360	3.477	50	40	CGGB	
N#CCC(=O)N/N=C1/CCCC[C@@H]1C1CCCCC1	102297973	BHFINICAHGDZNX-CLBVAXQTSA-N	261.369	3.143	50	40	CGGB	
NC(=O)[C@@H](c1ccccc1)[C@@H](Cl)c1ccccc1	1593091	QWFJNVFPLOIIJE-KBPBESRZSA-N	259.736	3.236	50	40	CGGB	
CC(C)(CBr)CC(=O)NC1CCCCC1	1686571	LOLVWIGFBRGGEM-UHFFFAOYSA-N	276.218	3.247	50	40	CGGB	
O=C(C(Cl)=C1Nc2ccccc2N1)C(Cl)Cl	3048047	JIJGURPCVXORMO-UHFFFAOYSA-N	277.538	3.305	50	40	CGGB	
CC[C@H](C)[C@@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	4070469	PISQAJRNAMSGQT-TVQRCGJNSA-N	296.326	3.009	50	40	CGGB	
Cc1ccccc1OCC(=O)N/N=C1/CCCC[C@H]1C	32573487	SMGURYIJVKOUFU-OFWFEXPASA-N	274.364	3.056	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1ccc(N2CCCCC2)cc1	2650095	MZARYMCMQUDUOK-LLVKDONJSA-N	266.772	3.243	50	40	CGGB	
CCC/C=N/NC(=O)[C@H](C)Oc1ccc(Cl)cc1C	5170847	FWBZYGXVFIFOBE-AXLKIAQESA-N	282.771	3.318	50	40	CGGB	
O=C(NN=C1CCCCC1)c1ccc2ccccc2n1	6566196	YDRTZXNBRQJCPA-UHFFFAOYSA-N	267.332	3.285	50	40	CGGB	
C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1cccs1	4544421	YUIIKGPXOPHOPQ-XEGJVCIASA-N	274.389	3.350	50	40	CGGB	
Cc1ccc(NC(=O)O/N=C(\Cl)CCl)cc1	100228747	DIJIZQHVRWQDJF-ZROIWOOFSA-N	261.108	3.335	50	40	CGGB	
CC[C@H](C)N(C(=O)[C@@H](C)Br)[C@H](C)CC	16891477	RRDADRYLPKTAPH-KXUCPTDWSA-N	264.207	3.195	50	40	CGGB	
CCc1ccc(C(=O)N/N=C/C(C)=C\c2ccccc2)nc1	4694177	RFRHONVPVXAWGW-BHFKYQIGSA-N	293.370	3.463	50	40	CGGB	
Cc1occc1C(=O)N/N=C/[C@H](C)c1ccccc1	5537215	RCXPNPUHSOWFJT-YAFRSCOQSA-N	256.305	3.107	50	40	CGGB	
O=C(N/N=C\c1cc2c(s1)CCCCC2)c1ccncc1	5877156	LLXVKGPZQNYFFF-WQRHYEAKSA-N	299.399	3.176	50	40	CGGB	
Cc1nc2ccc(O)cc2cc1CBr	13281640	BOFCMGMJUMLMFP-UHFFFAOYSA-N	252.111	3.144	50	40	CGGB	
Cc1ccccc1C(=O)N/N=C/c1ccccc1Cl	64347	ZIZRRBSGCKXVLX-LICLKQGHSA-N	272.735	3.412	50	40	CGGB	
COc1ccc(C=C(C#N)C#N)cc1COCC(F)(F)F	36622603	SJBJGYVCINPIFF-UHFFFAOYSA-N	296.248	3.205	50	40	CGGB	
Cc1ccc(OC(F)F)c(CBr)c1	70956271	DFUQHHVGPOKVLS-UHFFFAOYSA-N	251.070	3.491	50	40	CGGB	in-vitro
C=CCc1cccc(C2C(C#N)=C(C)NC(C)=C2C#N)c1O	19690569	GCNFFRDFRKMQLG-UHFFFAOYSA-N	291.354	3.403	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1[C@@H]2CCCC[C@@]21C)c1cccs1	4545749	VZCUVFYTBJAADC-ZUXGPZOZSA-N	276.405	3.415	50	40	CGGB	
ClCCN(CCCl)CCc1ccsc1	1574253	HQKHGDMTJGAEHQ-UHFFFAOYSA-N	252.210	3.070	50	40	CGGB	
Cc1ccc(C(C)C)c(OCc2ccc(C(=O)NN)cc2)c1	3242742	NNNCWJCRSHQWGT-UHFFFAOYSA-N	298.386	3.301	50	40	CGGB	
C[C@@H](NC(=O)CCl)c1ccc(Cl)cc1Cl	2654633	CPEIIDYZXPPDDE-ZCFIWIBFSA-N	266.555	3.409	50	40	CGGB	
COc1ccccc1C(=O)N/N=C(C)/C=C/c1ccco1	4544133	IKZJKIYAQJZIPF-BLDRAUNHSA-N	284.315	3.107	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1c(F)cc(F)cc1Br	36963462	UODHVANWHVSPIN-BYPYZUCNSA-N	298.514	3.293	50	40	CGGB	
N#C/C(=C/c1cccc(F)c1)C(=O)Nc1ccc(O)cc1	33591229	XEXQWIVVHXFSCH-WQLSENKSSA-N	282.274	3.077	50	40	CGGB	
O=C(OCc1ccccc1)N1CCC(CCl)CC1	79436586	UORJOOHUWWHCKY-UHFFFAOYSA-N	267.756	3.274	50	40	CGGB	
Oc1cc(Br)ccc1CBr	199794716	PEOXJJUXMHKONU-UHFFFAOYSA-N	265.932	3.050	50	40	CGGB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccccn1)C2	5295963	LRSWUXKDZHBMOT-OTMQTTBBSA-N	271.364	3.014	50	40	CGGB	
O=C(N/N=C/c1ccc(F)cc1)c1cccc2cc[nH]c12	289975	BHJCNJCLIHAOOF-VXLYETTFSA-N	281.290	3.071	50	40	CGGB	
Cc1ccc(C(=O)N/N=C2\C[C@@H]3CC[C@@H]2C3)cc1C	102381158	QSIOOSCBYCZDEN-BREGNPSQSA-N	256.349	3.209	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)c2ccc(C)o2)s1	5911791	UHNAFLBKXUAYOC-XNTDXEJSSA-N	276.361	3.366	50	40	CGGB	
ClCc1nc(-c2ccccc2Br)no1	34476237	RSDACUBYTNLSPE-UHFFFAOYSA-N	273.517	3.238	50	40	CGGB	
O=[N+]([O-])c1ccc(CBr)cc1Cl	117370225	WPFRTERBMAUPIM-UHFFFAOYSA-N	250.479	3.143	50	40	CGGB	
O[C@H](CBr)c1cccc2ccccc12	12506187	DIGGEHNKUXMBLG-GFCCVEGCSA-N	251.123	3.268	50	40	CGGB	
Cc1[nH]c2ccccc2c1/C=N\NC(=O)C1[C@H]2CCCC[C@@H]12	12372346	HLFBRTPUFOHYPN-VHMSGUCFSA-N	295.386	3.363	50	40	CGGB	
CC1=C(C#N)C(c2c(F)cccc2F)C(C#N)=C(C)N1	25156626	OTHJIUPDGQWBQP-UHFFFAOYSA-N	271.270	3.247	50	40	CGGB	
CC(=O)Nc1ccc(/C=C(\C#N)C(=O)C(C)(C)C)cc1	16407953	JLSPSQACWWQLSH-UKTHLTGXSA-N	270.332	3.167	50	40	CGGB	
C[C@@]12C[C@H]3C[C@@](CBr)(C1)C[C@@](C(=O)O)(C3)C2	100012873	GRZLSJBTOLRGFW-WKSBVSIWSA-N	287.197	3.443	50	40	CGGB	
CC(C)(C)OC(=O)N1CCC[C@]1(C)CBr	722983997	SFKIJLRMCFYHSN-LLVKDONJSA-N	278.190	3.171	50	40	CGGB	
COc1ccc(C/C(C)=N/NC(=O)OC(C)(C)C)cc1	5480041	GJLBYSLMBHCHJZ-LFIBNONCSA-N	278.352	3.138	50	40	CGGB	
CCCSC1=C(C#N)[C@H](c2ccc(C)cc2)CC(=O)N1	2294521	PZFJGYRSBXDQEI-ZDUSSCGKSA-N	286.400	3.477	50	40	CGGB	
BrCc1csc2nc3ccccc3n12	106630	QUCKBIQENIWSMC-UHFFFAOYSA-N	267.151	3.444	50	40	CGGB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](OC(=O)CBr)C2	2044606	UQVUYLPZSVMLRQ-LNLATYFQSA-N	275.186	3.139	50	40	CGGB	
O=C(CCCl)Nc1ncc(Cc2ccccc2)s1	4510726	PLJFRKCDRUDXDV-UHFFFAOYSA-N	280.780	3.301	50	40	CGGB	
CCCOc1ccc(C(=O)N/N=C/c2ccsc2)cc1	2110752	BKGFESVRDNOEBB-MHWRWJLKSA-N	288.372	3.301	50	40	CGGB	
CCOc1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1	19269477	QXEBOJPSLLSKEE-SSDOTTSWSA-N	284.768	3.261	50	40	CGGB	
COc1ccc(Cl)cc1NC(=O)CCBr	168331509	QMTHKJMPAOYRON-UHFFFAOYSA-N	292.560	3.072	50	40	CGGB	
C/C(=N\NC(=O)CNc1ccc(C)cc1)c1cccs1	5363261	FBOCVVKGYYGBGS-SFQUDFHCSA-N	287.388	3.009	50	40	CGGB	
O=C(NCCCl)NC1c2ccccc2-c2ccccc21	1615026	MUFGJOQMOZXODB-UHFFFAOYSA-N	286.762	3.294	50	40	CGGB	
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1CCl	1616947	KPRLWYSEFTZEDA-UHFFFAOYSA-N	284.577	3.261	50	40	CGGB	
Cc1sc2nc(NC(=O)CCl)sc2c1C	847304	PTAQQSKBUDHGOB-UHFFFAOYSA-N	260.771	3.152	50	40	CGGB	
O=[P@@]1(Nc2ccccc2)NCc2ccccc2N1	59662326	IRCJJSQREZPZCU-GOSISDBHSA-N	259.249	3.422	50	40	CGGB	
CCOC(=O)/C(C#N)=C/Nc1cccc(Cl)c1C	14796360	NWBZOEHMYUEYSM-CSKARUKUSA-N	264.712	3.031	50	40	CGGB	
CNc1ccc(/C=C(\C#N)c2ccccn2)cc1[N+](=O)[O-]	5659537	DCOKJNQVRTWUQT-XYOKQWHBSA-N	280.287	3.096	50	40	CGGB	
COc1ccccc1C(=O)CCCCBr	382689329	HOJKFJHQTPPOEA-UHFFFAOYSA-N	271.154	3.443	50	40	CGGB	
CN1[C@@H]2C=C(c3ccccc3)[C@@H](Br)[C@H]1CC2	5081982	ZBGRZFSNNMYJRA-IACUBPJLSA-N	278.193	3.310	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1cccc(Br)c1	12504888	TVSIMKBSWDSNNG-LURJTMIESA-N	262.534	3.015	50	40	CGGB	
O=C(Cc1ccccc1)N/N=C/C=C/c1ccccc1	1950809	ZAVNTOMOMWPHMB-NTIJCTKGSA-N	264.328	3.045	50	40	CGGB	
Br[C@H]1Cc2ccccc2C[C@H]1Br	103348668	HOUFAHCSZPNYFG-AOOOYVTPSA-N	289.998	3.312	50	40	CGGB	
N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(Cl)cc1Cl	104836712	KGRDVVAZMXEPNO-YCRREMRBSA-N	289.125	3.160	50	40	CGGB	
CC(C)N(Cc1ccccc1)C(=O)CCCCl	19390995	BEGDLNHPGOYQHE-UHFFFAOYSA-N	253.773	3.443	50	40	CGGB	
Cc1ccc([C@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc1C	18198865	XMHGOQDHCBFZCV-QGZVFWFLSA-N	291.354	3.104	50	40	CGGB	
C[Si](C)(C)[C@@H](Br)CBr	196536893	BRJHCBRLJLIXJJ-RXMQYKEDSA-N	260.045	3.022	50	40	CGGB	
COc1ccc(OC)c(/C=C(\C#N)C(=O)c2ccccc2)c1	5879855	SIHZSKUULRTTFJ-XNTDXEJSSA-N	293.322	3.494	50	40	CGGB	
COc1ccc(NC(=O)/C(C#N)=C\C=C\c2ccco2)cc1	12728453	PBETYHAXCJUVLE-RSRLYEDJSA-N	294.310	3.390	50	40	CGGB	
C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C\c1ccccc1	33575789	NMGGJUZRPGJWDL-OGCRIWEYSA-N	268.360	3.288	50	40	CGGB	
CCOP(=S)(OCC)SC(=O)NC(C)C	2555945	KEGLFEUBIJWRHR-UHFFFAOYSA-N	271.344	3.135	50	40	CGGB	
Cc1ccc(-c2ccc(C=C(C#N)C#N)o2)cc1C(=O)O	4616570	QRQCOARNWADCFY-UHFFFAOYSA-N	278.267	3.384	50	40	CGGB	
CCC/C(=N\NC(=O)c1ccncc1)c1ccc(C)s1	5792055	VSEYINJTRYBMJQ-GHRIWEEISA-N	287.388	3.386	50	40	CGGB	
O=C(N/N=C1\C[C@@H]2C=CC[C@H]12)c1ccc2ccccc2c1O	17022864	SJIRYCGTTPHHJR-YMGJWICHSA-N	292.338	3.227	50	40	CGGB	
CN(C)C(=O)/C(C#N)=C\c1cccn1-c1ccc(Cl)cc1	408854754	ARJSEFCZDXFGRN-BENRWUELSA-N	299.761	3.126	50	40	CGGB	
CNC(=O)/C(C#N)=C\c1ccc(Sc2ccc(C)cc2)o1	1096945	UEJRPVFXWGLXFX-XFXZXTDPSA-N	298.367	3.392	50	40	CGGB	
O=C(N/N=C/c1cccs1)c1ccc(N2CCCC2)cc1	7383885	HGPQUBJSZHOWLL-SFQUDFHCSA-N	299.399	3.112	50	40	CGGB	
COc1ccc([C@H]2C(C#N)=C(N)OC3=C2CCCC3)cc1	227435	CMUQRIFKHJPOQO-MRXNPFEDSA-N	282.343	3.331	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(C)cc1C)c1ccc(O)cc1	20194704	HBYGFTMUDKDYAX-XMHGGMMESA-N	296.370	3.092	50	40	CGGB	
COc1cccc2cc(C(=O)N/N=C/c3ccc(C)o3)oc12	408970885	ACFZYSKODWHGGM-RQZCQDPDSA-N	298.298	3.107	50	40	CGGB	
Oc1ccccc1NC[C@H](Br)C(F)(F)F	1083811848	YKMYNSYVFRYFMM-QMMMGPOBSA-N	284.075	3.130	50	40	CGGB	
Cc1cc(/C=C(/C#N)C(=O)O)c(C)n1-c1ccc(F)cc1	12504667	OJJSWUVTVPCQPG-JYRVWZFOSA-N	284.290	3.225	50	40	CGGB	
CC(C)=NOP(=O)(c1ccccc1)c1ccccc1	546724	VVORHTXZAIJDBR-UHFFFAOYSA-N	273.272	3.328	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)o1	370449	XOMBGKSEBIATEF-NWFCWYBLSA-N	280.327	3.372	50	40	CGGB	
BrCCC1(CCBr)CC1	100257942	PZHWPDKSFJJTCM-UHFFFAOYSA-N	255.981	3.337	50	40	CGGB	
CC1(C)[C@@H]2CC=C(/C=N/NC(=O)CNc3ccccc3)[C@H]1C2	20931045	OMLCIQZRORJXPA-VFVGTBRASA-N	297.402	3.193	50	40	CGGB	
CCCCC(=O)N/N=C(\c1ccccc1)c1ccccn1	4144057	JHYQCYQACPELDP-LVZFUZTISA-N	281.359	3.140	50	40	CGGB	
Cc1ccc(C2=NN(C(=O)CCl)[C@H](c3ccco3)C2)o1	4204663	YRKAJCPZVCIZEW-NSHDSACASA-N	292.722	3.098	50	40	CGGB	
N#C/C(=C\c1cc2c(cc1[N+](=O)[O-])OCO2)c1ccccc1	409363993	MTKPTDDBYYIZHR-AWNIVKPZSA-N	294.266	3.388	50	40	CGGB	
CCOC(=O)c1ccc([C@H](C)Br)cc1	39021919	AVJAOMHZFBMMIY-QMMMGPOBSA-N	257.127	3.319	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(O)cc1	5370288	RRFFJJLYTHAWQW-LICLKQGHSA-N	288.734	3.200	50	40	CGGB	
COc1cc(Br)c2oc(CCl)nc2c1	22995913	WQIXPFVBCREGOH-UHFFFAOYSA-N	276.517	3.338	50	40	CGGB	
O=C(N/N=C\c1ccsc1)c1cc2ccccc2o1	33322740	JXUZGNIAULJDNU-NVNXTCNLSA-N	270.313	3.258	50	40	CGGB	
C#CC[C@@](O)(CC(C)C)[C@@H](Br)C(C)C	238163632	PTDCMECLSGWDBH-NWDGAFQWSA-N	261.203	3.206	50	40	CGGB	
O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1	580839	JTMDAELQHGPLMD-LDADJPATSA-N	286.762	3.423	50	40	CGGB	
O=C(CBr)c1cc(F)ccc1C(F)(F)F	2243369	VDDAMUXJCROWNQ-UHFFFAOYSA-N	285.034	3.422	50	40	CGGB	
CC(C)[N+](C)(C)CCSSCC[N+](C)(C)C(C)C	5003724	VJPIRVSUZQBDMK-UHFFFAOYSA-N	294.574	3.337	50	40	CGGB	
CCOCN(C(=O)CCl)c1ccccc1C(C)C	20282818	WGFZEMNIICNKIN-UHFFFAOYSA-N	269.772	3.376	50	40	CGGB	in-vitro
CCCCOc1ccc(/C=C(\C#N)C(N)=S)cc1	2843507	RLZGDHAMHQNNAY-FMIVXFBMSA-N	260.362	3.059	50	40	CGGB	
C[C@@H]1N(C)c2ccc(C=C(C#N)C#N)cc2C1(C)C	3198003	OIVDSPOEUIFKSS-NSHDSACASA-N	251.333	3.233	50	40	CGGB	
COc1ccc(C(=O)CBr)c2ccccc12	1628176	NHSCJKKYQSHRIB-UHFFFAOYSA-N	279.133	3.426	50	40	CGGB	
CC1=C(C#N)C(c2ccc(F)cc2F)C(C#N)=C(C)N1	25287193	IDTJOPXQDOKFRX-UHFFFAOYSA-N	271.270	3.247	50	40	CGGB	
C/C(=N/NC(=O)c1cccc2cc[nH]c12)c1ccccc1	524572	OYJSOMMWRNDPKK-UNOMPAQXSA-N	277.327	3.322	50	40	CGGB	
CCSC1=C(C#N)[C@H](c2sccc2C)CC(=O)N1	1243750	LVXKJVDAKRRSPA-SECBINFHSA-N	278.402	3.148	50	40	CGGB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C\c2cccn2C)c1	6404445	FPEAFTXDGASVDG-UVTDQMKNSA-N	279.343	3.188	50	40	CGGB	
COc1cc2c(cc1/C=C(\C#N)C(=O)C(C)C)O[C@@H](C)C2	40549561	JCFVHXSOTYNLSY-REPOHMLUSA-N	285.343	3.151	50	40	CGGB	
CC(C)(C)OC(=O)N[C@H]1CC[C@H](CBr)CC1	100007319	JPJCPRFAUVDSEA-AOOOYVTPSA-N	292.217	3.465	50	40	CGGB	
Cc1ccccc1NC(C#N)=C1C(=O)c2ccccc2C1=O	149302	CUPOOEZPTBPQHV-UHFFFAOYSA-N	288.306	3.264	50	40	CGGB	
CC1(C)[C@H]2CC[C@@](C)(C2)[C@@H]1OC(=O)CBr	104382430	ZNXZQBTYGSWVNH-XRNSZHNASA-N	275.186	3.139	50	40	CGGB	
O=C(Cl)[C@@H]1CC(=O)[C@H](c2ccccc2OC(F)F)C1	57328311	GFJLMYCNKSKMDD-CBAPKCEASA-N	288.677	3.116	50	40	CGGB	
CC(=O)Nc1ccc(/C=C(/C#N)C(=O)C(C)(C)C)cc1	2561648	JLSPSQACWWQLSH-LCYFTJDESA-N	270.332	3.167	50	40	CGGB	
N#C/C(=C/c1cccc(O)c1)c1ccc2c(c1)OCO2	409364963	PLXQVATZLLVTBB-MLPAPPSSSA-N	265.268	3.185	50	40	CGGB	
ICc1nc2ccccc2s1	33369615	JXBONNIKLRSNGF-UHFFFAOYSA-N	275.114	3.231	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)COc2c(C)cccc2C)cc1	491565	HCXLDVRRJURUHB-YBFXNURJSA-N	296.370	3.141	50	40	CGGB	
C/C(=N\NC(=O)CCc1ccccc1)c1cccs1	5381516	IWKHZLJUTFAPQU-FOWTUZBSSA-N	272.373	3.221	50	40	CGGB	
N#C/C(=C\c1ccc(-c2ccccc2[N+](=O)[O-])o1)C(N)=S	196675	BSDDAONTMJZSDT-VQHVLOKHSA-N	299.311	3.048	50	40	CGGB	
C[C@H]1CCc2c(sc3nc([C@H](C)Cl)[nH]c(=O)c23)C1	3335930	GUTITAIFXWJJGE-BQBZGAKWSA-N	282.796	3.409	50	40	CGGB	
N#C/C(=C\N1CCCCC1)C(=O)Nc1cccc(Cl)c1	5031021	ADPYGVKEMPHHQO-VAWYXSNFSA-N	289.766	3.172	50	40	CGGB	
C=CCNC(=O)/C(C#N)=C\c1ccc(Cl)cc1Cl	16790696	YCMFDICYBRWHNG-POHAHGRESA-N	281.142	3.203	50	40	CGGB	
Cc1ccc(C)c(CC(=O)N/N=C\c2ccc(F)cc2)c1	409366326	UIJRVYOWUMFTOT-ODLFYWEKSA-N	284.334	3.135	50	40	CGGB	
Cc1ccc(/C=N\NC(=O)c2cn(C)c3ccccc23)cc1	33325818	KPMHYANMMRSJQW-ODLFYWEKSA-N	291.354	3.251	50	40	CGGB	
CCOC(=O)N/N=C\c1cccc(OCc2ccccc2)c1	31687280	DXVBJUKZACSOBC-PDGQHHTCSA-N	298.342	3.346	50	40	CGGB	
Clc1cccc(C2=NO[C@@H](CBr)C2)c1	217841252	ZXWWLTQRFGVSLJ-SECBINFHSA-N	274.545	3.228	50	40	CGGB	
CC(C)(C)[Si](C)(C)OCc1cccc(C=O)n1	200215112	FDIWHDGRKSMZBY-UHFFFAOYSA-N	251.402	3.416	50	40	CGGB	
O=C(NNc1ccccc1C(F)(F)F)C1CCCC1	7814209	AOFCBLDJWJYLPP-UHFFFAOYSA-N	272.270	3.339	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc1	258745	WKVAHXBLGHAXBZ-JLHYYAGUSA-N	296.301	3.380	50	40	CGGB	
N#CC(C#N)=C1NC(C2CC2)=CC(c2ccccc2)=C1C#N	546343	FWGWZLNISMXIFB-UHFFFAOYSA-N	284.322	3.162	50	40	CGGB	
CC(C)(C)c1nc2cc(NC=C(C#N)C#N)ccc2o1	32080692	SPWQVUZGIOGOQG-UHFFFAOYSA-N	266.304	3.468	50	40	CGGB	
CC[C@@H](C)N(C(=O)[C@@H](C)Br)[C@H](C)CC	4403217	RRDADRYLPKTAPH-OPRDCNLKSA-N	264.207	3.195	50	40	CGGB	
C[C@H](Br)C(=O)c1cccc(Br)c1	2529240	BLSYJFIEQBRDBJ-LURJTMIESA-N	291.970	3.415	50	40	CGGB	
Cc1cc(C)cc(NC(=O)/C(C#N)=C\c2ccco2)c1	4502019	ONRWVHYJCOIKHJ-LCYFTJDESA-N	266.300	3.442	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1)c1cc(Cl)ccc1O	4675935	ZQAYLTHKLYBTAW-LICLKQGHSA-N	288.734	3.200	50	40	CGGB	
O=C(N/N=C1/C[C@H]2C=CC[C@@H]12)c1cc2ccccc2cc1O	5705152	NVTFUNRCYCKKNW-YVHOPFRJSA-N	292.338	3.227	50	40	CGGB	
Cc1ccc(SCCC(=O)N/N=C/c2ccccn2)cc1	409145031	PAJRLALOBUGWSS-LDADJPATSA-N	299.399	3.023	50	40	CGGB	
O=C(N/N=C\c1ccc(N2CCCC2)cc1)c1ccccc1	408859587	VIZBEMYTNZCAEW-RGEXLXHISA-N	293.370	3.051	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2ccccc2O)cc1OC	38682168	UWVXUQXHJVYGIE-NTEUORMPSA-N	281.311	3.474	50	40	CGGB	
FC(F)(F)[C@H](I)C(F)(F)Cl	64370163	JVUBRRRXPHGLMP-PVQJCKRUSA-N	294.388	3.184	50	40	CGGB	
C#CCOC(=O)Nc1nc2ccc(SC#N)cc2s1	1573767	KOYUCXGXFNCFBV-UHFFFAOYSA-N	289.341	3.051	50	40	CGGB	
Cc1occc1C(=O)N/N=C/c1ccc(Cl)s1	2743253	BDGSLBOQUSWWFX-AWNIVKPZSA-N	268.725	3.067	50	40	CGGB	
CCOc1ccc(/C(C)=N\NC(=O)Cc2ccccc2)cc1	4893169	PDSXDAOQUYLTCU-RGEXLXHISA-N	296.370	3.168	50	40	CGGB	
O=C(CCc1c[nH]c2ccccc12)N/N=C/c1ccccc1	1510868	DHLCWKAABPVILT-UDWIEESQSA-N	291.354	3.251	50	40	CGGB	
O=C(N/N=C/c1ccc(Cl)s1)C1CCCCC1	6334998	MWAAMEFLRGKGIN-RIYZIHGNSA-N	270.785	3.432	50	40	CGGB	
O=C(N/N=C\C=C\c1ccco1)c1ccc(Cl)cc1	4814098	GYPWNNKIOLONHO-JWWOBIEHSA-N	274.707	3.362	50	40	CGGB	
CC(=O)SCP(=O)(c1ccccc1)c1ccccc1	77302092	DEOMHIVSUHIOCE-UHFFFAOYSA-N	290.324	3.238	50	40	CGGB	in-vitro
O=C(N/N=C1/C[C@@H]2CC[C@H]1C2)c1c[nH]c2ccccc12	5685497	ZMAOCMUFHLKPEH-YEOQKDGKSA-N	267.332	3.074	50	40	CGGB	
CC1=CCCC(C)(C)[C@H]1CC/C(C)=N\NC(N)=O	16920802	XZDSTFGWDLXECL-IEMQHYRPSA-N	251.374	3.193	50	40	CGGB	
O=C(N/N=C/c1ccsc1)c1ccc(Cl)cc1	3525160	PRKXCHNWUUXFJS-VGOFMYFVSA-N	264.737	3.165	50	40	CGGB	
CN(C)c1ccc(/C=N/NC(=O)[C@H]2[C@@H]3CCCC[C@@]32C)cc1	5587088	LAOJFHDFBWWCML-PNOOQRCFSA-N	299.418	3.029	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccco2)cc1Cl	59160236	NVCJCVHBJYGSJG-OVCLIPMQSA-N	262.696	3.005	50	40	CGGB	
CC/C(C)=N/NC(=O)CSCc1ccc(Cl)cc1	59386020	ZWJNDICHFQIFOX-XNTDXEJSSA-N	284.812	3.475	50	40	CGGB	
COc1cccc(C(=O)N/N=C(\C)c2ccc(C)cc2)c1	5539448	VBNFKIWZYAZSFG-QGOAFFKASA-N	282.343	3.158	50	40	CGGB	
CC(=O)N/N=C\c1ccccc1OC/C=C/c1ccccc1	15933733	SGFDHTIOIDMUIS-VAVYRGOBSA-N	294.354	3.249	50	40	CGGB	
N#C[C@H](C(=O)N/N=C/C=C/c1ccccc1)c1ccccc1	409198396	FNBFWVOAARTRGL-STYFWLBPSA-N	289.338	3.109	50	40	CGGB	
O=C1c2c(F)cc(C(F)(F)F)cc2O[C@@H]1Br	169797340	FIAMHKUBHKIRLZ-QMMMGPOBSA-N	299.017	3.141	50	40	CGGB	
CCCCC(=O)/C(C#N)=C1\Nc2ccccc2N1CC	101167979	UDZNWLAZBVGOCX-FOWTUZBSSA-N	269.348	3.433	50	40	CGGB	
O=C(N/N=C/c1ccc(N2CCCC2)cc1)c1cccs1	564396	WAOODORFNRQACB-SFQUDFHCSA-N	299.399	3.112	50	40	CGGB	
O=C(CSc1ccccc1)N/N=C/c1ccc(F)cc1	59166427	CYGLXVIXMXOBOH-LICLKQGHSA-N	288.347	3.068	50	40	CGGB	
CCCOc1ccccc1C(=O)NN=C1CCCC1	12137566	GVASDGHSKGNPIK-UHFFFAOYSA-N	260.337	3.135	50	40	CGGB	
CC(C)[C@@H](Br)C(=O)Nc1ccccc1	9646666	UQQHXKRPBKQRLO-SNVBAGLBSA-N	256.143	3.045	50	40	CGGB	
Cc1cc(C)n(C(=O)/C(C#N)=C/c2ccccc2Cl)n1	408979666	RPAAHOOTZZXGPA-MDWZMJQESA-N	285.734	3.401	50	40	CGGB	
CCc1ccc([C@@H]2C(C#N)=C(N)Oc3cc(O)ccc32)cc1	203833	QLNOPUGHMYGZAB-KRWDZBQOSA-N	292.338	3.173	50	40	CGGB	biogenic,in-vitro
CC[C@H](Nc1ccc(C)cc1C)C(=O)N/N=C/c1ccco1	373037	LLFNACVLROKVLI-LZNAANCOSA-N	299.374	3.237	50	40	CGGB	
O=C(N/N=C/C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1	2572291	JPHMHJWJGIPDFE-LIRSHIKOSA-N	295.298	3.024	50	40	CGGB	
C[C@@H]1C/C(=N\NC(=O)c2ccccc2O)CC(C)(C)C1	4963648	KXTYFJBFAWKCII-ZWLCBZGVSA-N	274.364	3.324	50	40	CGGB	
Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)n1C	408770926	CMGQPNWWKSPGLC-GDNBJRDFSA-N	279.343	3.188	50	40	CGGB	
N#C/C(=C\c1ccc(C#N)cc1)C(=O)c1ccccc1	5723051	MWWFOFPTOCNHDM-MHWRWJLKSA-N	258.280	3.348	50	40	CGGB	
N#C/C(=C1\OC(=N)[C@H](c2ccccc2)C1=O)c1ccccc1	5810612	LBMMJPRALNYRKB-JFPRSBORSA-N	288.306	3.282	50	40	CGGB	
O=C(N/N=C/[C@H]1CC=CCC1)[C@H]1C[C@@H]1c1ccccc1	5947852	UOAUDCHYSWQHCD-XSANESPLSA-N	268.360	3.248	50	40	CGGB	
CC[C@H]1CCC/C1=N/NC(=O)CCc1ccccc1	4474081	YWLVIHIIBZSARF-MBUFOBGISA-N	258.365	3.302	50	40	CGGB	
C/C(=N\NC(=O)C1CCCC1)c1ccc(Cl)cc1	15933871	RBMUBAYHBUBLMR-MHWRWJLKSA-N	264.756	3.370	50	40	CGGB	
C/C(=N/NC(=O)c1cccc(C)c1O)c1cc(C)ccc1C	17024031	XZEPEKUUGNOFSV-RGEXLXHISA-N	296.370	3.471	50	40	CGGB	
O=C1C[C@H](c2ccc(CCl)c(C(F)(F)F)c2)CN1	199775969	GPDAKEHEKWRDTF-VIFPVBQESA-N	277.673	3.048	50	40	CGGB	
CCOC(=O)N/N=C(\C)c1ccc2ccccc2c1	3908889	AVKJXYTWDZZYOG-LFIBNONCSA-N	256.305	3.310	50	40	CGGB	
COC(=O)[C@H](Br)Cc1cccc2ccccc12	11690069	VTXFMTNTKOASGD-CYBMUJFWSA-N	293.160	3.319	50	40	CGGB	
Cc1occc1C(=O)N/N=C\c1ccccc1C(F)(F)F	33311319	QZMSREFUSKUYLB-LSCVHKIXSA-N	296.248	3.371	50	40	CGGB	
O=C(NNc1nc2ccccc2s1)c1ccc(F)cc1	507149	JAJVQVHCAJWYPQ-UHFFFAOYSA-N	287.319	3.192	50	40	CGGB	
CCOC(=O)CCP(c1ccccc1)c1ccccc1	1719736	GZCCYBGMJFTJRR-UHFFFAOYSA-N	286.311	3.073	50	40	CGGB	
CC(C)=CCC/C(C)=C\C=N/NC(=O)c1ccncc1	8615624	VUWWQNVEGHTKMH-AYRFDAEDSA-N	271.364	3.490	50	40	CGGB	
CN(NC(=O)c1ccc(Cl)cc1)c1cccc(Cl)n1	1395749	CRAQKAYFXPOZLG-UHFFFAOYSA-N	296.157	3.170	50	40	CGGB	
CCSC1=C(C#N)[C@@H](c2ccc(CC)cc2)CC(=O)N1	9012939	VWICWMCKDDPYLP-CYBMUJFWSA-N	286.400	3.341	50	40	CGGB	
CSc1ccc(/C=C(\C#N)C(=O)NC2CCCC2)cc1	14204534	HWIRQZKNPNBPBH-JLHYYAGUSA-N	286.400	3.374	50	40	CGGB	
N#C/C(=C/C=C/c1ccccc1)C(=O)NCc1ccccc1	33586524	RUZVBNIIMZBGQA-LKZNJTCTSA-N	288.350	3.466	50	40	CGGB	
COc1cccc(C(=O)N/N=C/c2ccccc2Cl)c1	3155542	VUAKJUSQEPEPBS-LICLKQGHSA-N	288.734	3.113	50	40	CGGB	
O=[S@](c1ccccc1)[C@@H](Cl)C1(O)CCCCC1	5064053	NZYSTWDIHAWZTR-PXAZEXFGSA-N	272.797	3.054	50	40	CGGB	
N#C/C(=C\c1ccc(F)cc1)C(=O)NCCc1ccccc1	7158673	OXKSKMLRRKQSHG-FOWTUZBSSA-N	294.329	3.092	50	40	CGGB	
CCOC(=O)c1ccc(C(=O)C(C)(C)CCl)cc1	575361648	BJIPBVLRLXKEEU-UHFFFAOYSA-N	268.740	3.311	50	40	CGGB	
Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccc(C(=O)O)cc1	879247	KJHZJCSIFGFRQN-UHFFFAOYSA-N	291.310	3.223	50	40	CGGB	
O=[N+]([O-])c1ccccc1C(Br)Br	59804101	HETXONIWLNSRGY-UHFFFAOYSA-N	294.930	3.383	50	40	CGGB	
C[C@H](CC#N)Sc1ccccc1NC(=O)CCl	60276686	MTHFTOSIFISKGQ-SECBINFHSA-N	268.769	3.258	50	40	CGGB	in-vitro
C#CC[C@](O)(CC(C)C)[C@H](Br)C(C)C	238170041	PTDCMECLSGWDBH-NEPJUHHUSA-N	261.203	3.206	50	40	CGGB	
CC12[C@H]3CC(C[C@H]31)[C@@]2(C)CI	95611745	RJDHYCCOLQYKMF-XSJBAMTNSA-N	262.134	3.104	50	40	CGGB	
CC(C)(C)OC(=O)N1CC2(CC2)C[C@@H]1CBr	952958956	CKSFUKMGKUPNOG-SECBINFHSA-N	290.201	3.171	50	40	CGGB	
CC(C)(C)c1ccc(C(=O)N/N=C/c2cccc(O)c2)cc1	512591	WEDTWWLDPBPTAO-XDHOZWIPSA-N	296.370	3.454	50	40	CGGB	
CC(=O)c1ccccc1NC(=O)/C(C#N)=C\c1ccccc1	4503122	RATPZJUZEBJION-PTNGSMBKSA-N	290.322	3.435	50	40	CGGB	
CN(C)c1ccc2nc(NC(=O)CCCCl)sc2c1	20133644	IJSLPXMRPJDDEV-UHFFFAOYSA-N	297.811	3.320	50	40	CGGB	
C[C@H](Cl)C(=O)N(c1nccs1)C1CCCCC1	12505083	OAGZFJCLUHZNAZ-VIFPVBQESA-N	272.801	3.436	50	40	CGGB	
O=C(Cl)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	6220986	MRVGTBMQIHEXPD-UHFFFAOYSA-N	251.625	3.234	50	40	CGGB	
O=C(CCCCl)Nc1ccc([N+](=O)[O-])cc1Cl	4628475	NISWKLGOAGDRFB-UHFFFAOYSA-N	277.107	3.206	50	40	CGGB	
C[C@@H]1CCC/C(=N/NC(=O)c2ccc(Cl)cc2O)C1	17008445	AAEHRGXYRMAMRF-IUJQDPHBSA-N	280.755	3.342	50	40	CGGB	
O=C(Cc1ccc(F)cc1)N/N=C\c1ccc(Cl)s1	409229104	JVDGIOBQABDSEI-PXNMLYILSA-N	296.754	3.233	50	40	CGGB	
OCc1ccc(SSc2ccc(CO)cc2)cc1	44713444	CITNLQICZFPYKK-UHFFFAOYSA-N	278.398	3.471	50	40	CGGB	in-vitro
N#Cc1ccc(Br)c(CBr)c1F	169798093	QKPSDSQJEBTQSO-UHFFFAOYSA-N	292.933	3.355	50	40	CGGB	
N#C/C(=C\c1ccccc1)S(=O)(=O)c1ccccc1	339177	DUYMQMOILXJIET-RVDMUPIBSA-N	269.325	3.025	50	40	CGGB	
O=C(NCCCl)Nc1ccc(SC(F)F)cc1	3204509	GCMUDPHPNRGNEE-UHFFFAOYSA-N	280.727	3.362	50	40	CGGB	
CN(C)C(=O)/C(C#N)=C\c1cccc(Oc2ccccc2)c1	59333818	XAHAMDBYQHDRHX-PTNGSMBKSA-N	292.338	3.474	50	40	CGGB	
C[C@H](CC(=O)NNc1ccc(F)cc1)c1ccccc1	45970072	WCVSHZLCPQNFHM-GFCCVEGCSA-N	272.323	3.463	50	40	CGGB	
O=C(N/N=C\c1ccccc1Cl)c1ccc(F)cc1	30822051	DNRSNRAJLOLILI-MFOYZWKCSA-N	276.698	3.243	50	40	CGGB	
Cc1ccnc(N(CCCl)C(=O)OC(C)(C)C)c1	228966094	XXBNJFBJTQDQRE-UHFFFAOYSA-N	270.760	3.370	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)NC2CC2)c2ccccc12	7067127	MPXDCJGETQIXRC-JLHYYAGUSA-N	292.338	3.034	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2ccccc2)c(C)c1C	8371277	ZYDUFXJVABFJHV-WOJGMQOQSA-N	266.344	3.376	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc(C(C)C)cc1	3616618	IMAKPYRMLYMDDG-DHDCSXOGSA-N	256.349	3.242	50	40	CGGB	
O=C(N/N=C/c1ccc[nH]1)c1ccc(Cl)c(Cl)c1	5670300	VNIDJGTUEDRPLK-FRKPEAEDSA-N	282.130	3.085	50	40	CGGB	
Cc1ccc(CC(=O)N/N=C/c2ccc(F)cc2)cc1C	409182624	NMLGVLFJHCNYNJ-YBFXNURJSA-N	284.334	3.135	50	40	CGGB	
CC(=O)c1ccc(NC(=O)/C(C#N)=C/c2ccccc2)cc1	5519685	STMHQJUJHJLEHQ-LFIBNONCSA-N	290.322	3.435	50	40	CGGB	
CCOC(=O)[C@H](Cc1ccccc1Cl)SC#N	2334609	HOLQXGJVPUPICN-NSHDSACASA-N	269.753	3.028	50	40	CGGB	
N#C/C(=C/c1ccoc1)c1nc2ccc(F)cc2[nH]1	408567437	DUULOJAEIIVIET-YHYXMXQVSA-N	253.236	3.359	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(C#N)cc1	5445860	QENGDKKOPKNPHW-YBFXNURJSA-N	297.745	3.366	50	40	CGGB	
Cc1cc([N+](=O)[O-])cc(Br)c1SC#N	226755661	BSWVWMSKCFCJJI-UHFFFAOYSA-N	273.111	3.239	50	40	CGGB	
Cc1ccc(O)c(/C=N/NC(=O)c2ccc(Cl)cc2)c1	487284	XQUPZAWPVWDCNE-RQZCQDPDSA-N	288.734	3.118	50	40	CGGB	
COc1ccccc1/C=C(/C#N)C(=O)Nc1ccccc1	15939000	LCYVXEGXDKEWJR-KAMYIIQDSA-N	278.311	3.241	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1nc2ccc(F)cc2s1	20131954	IXLWCUSDEQDPRE-YFKPBYRVSA-N	258.705	3.001	50	40	CGGB	
CN(NC(=O)c1csc2c1CCCC2)c1ccccc1	32845616	FHIUNNKETPWQBM-UHFFFAOYSA-N	286.400	3.408	50	40	CGGB	
N#CC1=C(N)OC(c2ccccc2)=C(C#N)[C@H]1c1ccccc1	1612262	YJIZQPMLTKLBLN-QGZVFWFLSA-N	299.333	3.429	50	40	CGGB	
CC(C)(C)C1=NN(c2ccccc2)C(=O)[C@H]1Br	100988429	VCEDFUJZKGQJGM-JTQLQIEISA-N	295.180	3.199	50	40	CGGB	
CCCCCC[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	2477899	STUXGHBBVDQONL-LLVKDONJSA-N	274.364	3.304	50	40	CGGB	
CC(=O)C1=C(C)N2CCSC2=C(C#N)[C@H]1c1ccccc1	67257864	DOYIPKPGKZSEPB-MRXNPFEDSA-N	296.395	3.431	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@H](c2ccc(F)cc2)NC(=O)N1	409367715	FBNHNQGRKJSBCQ-LBPRGKRZSA-N	273.311	3.003	50	40	CGGB	
CN1[C@H]2CC[C@@H]1C(c1ccccc1)=C[C@@H]2Br	5519503	YSSMXAQLZJIUCY-MJBXVCDLSA-N	278.193	3.310	50	40	CGGB	
O=Cc1ccc(P(c2ccccc2)c2ccccc2)cc1	97950131	YJVCVMLWZAITLS-UHFFFAOYSA-N	290.302	3.257	50	40	CGGB	
Cl[C@H]1CCCC[C@H]1SCCCC1OCCO1	1615960	BBGJAYJHCROJHF-WDEREUQCSA-N	264.818	3.423	50	40	CGGB	
I[C@@H]1C[C@H]2C[C@H]1[C@@H]1C=CC[C@H]12	104306322	CHAPJYVONOIHHP-MQIGXGKASA-N	260.118	3.022	50	40	CGGB	
Cc1c(C#N)c(NC(=O)CCl)n(-c2ccccc2)c1C	10037792	UKKXCSHWORZBQM-UHFFFAOYSA-N	287.750	3.143	50	40	CGGB	
COc1ccc(CBr)c(Cl)c1OC	82491613	FSKSHIWXDFHKQF-UHFFFAOYSA-N	265.534	3.252	50	40	CGGB	
O=C(/C=C/c1ccc(F)cc1)Oc1ccc([N+](=O)[O-])cc1	131459	GUHOIERDMCAHSY-XCVCLJGOSA-N	287.246	3.353	50	40	CGGB	
CCOC(=O)C1=C(C)NC(SC)=C(C#N)[C@H]1CC(C)C	100683304	PDRQSDQGSWLRJW-LLVKDONJSA-N	294.420	3.187	50	40	CGGB	
C[C@H]1C/C(=N\NC(=O)c2ccccc2O)CC(C)(C)C1	4963654	KXTYFJBFAWKCII-GBTTUNCCSA-N	274.364	3.324	50	40	CGGB	
Cc1cccc(/C=N/NC(=O)CSCc2ccccc2)c1	1027818	PTIIMYAHGWSAAR-WOJGMQOQSA-N	298.411	3.379	50	40	CGGB	
CCOC(=O)N/N=C\C(Br)=C\c1ccccc1	17023055	MKKMOVZWUSPEOB-QUDGVSLASA-N	297.152	3.154	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2cn(C)c3ccccc23)cc1	562516	VBHKLJVKLVQNQW-YBFXNURJSA-N	291.354	3.251	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@H](c2cccc(F)c2)NC(=O)N1	409370573	AVLUDPPWRGIZBT-LBPRGKRZSA-N	273.311	3.003	50	40	CGGB	
Cc1cc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)c(C)n1C	35103855	KEJTWCQNVMJBOP-ZROIWOOFSA-N	297.333	3.327	50	40	CGGB	
CCCc1nnc(-c2ccc(C=C(C#N)C#N)cc2)o1	1504308211	PJXCNXKVOYRPEG-UHFFFAOYSA-N	264.288	3.120	50	40	CGGB	
CCO[P@@](=O)(CCl)N(CCCl)CCCl	5576181	RIVUTJALLOWBRC-AWEZNQCLSA-N	282.535	3.192	50	40	CGGB	
C[C@@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/c1ccc(F)cc1	100172154	ARKQPFCUHVXHMV-KKDNGISXSA-N	274.339	3.102	50	40	CGGB	
COc1cccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)c1O	1977629	JKNIQMBXLDKLSQ-UKTHLTGXSA-N	296.282	3.373	50	40	CGGB	
O=C(CSc1ccc(Cl)cc1)N/N=C/c1ccco1	7993672	WWSLHKGVTIJAFE-OVCLIPMQSA-N	294.763	3.175	50	40	CGGB	
CCCCOc1cccc(NC(=O)CBr)c1	35605099	OWXRQMNRPFSRKH-UHFFFAOYSA-N	286.169	3.199	50	40	CGGB	
C/C(CCC(C)C)=N\NC(=O)c1ccc(F)cc1	5019793	DDVMBTCSTAHECX-LFIBNONCSA-N	250.317	3.368	50	40	CGGB	
CC(/C=N/NC(=O)c1ccccc1O)=C\c1ccccc1	13838083	PTFJZIGXQCFUJM-GTSFMQCKSA-N	280.327	3.211	50	40	CGGB	
C[C@H](c1ccc(F)cc1)N(C(=O)CCl)C1CC1	79418783	PZQREWOSKJCECG-SECBINFHSA-N	255.720	3.117	50	40	CGGB	
CCOC(=O)c1sc2ccccc2c1NC(=O)CCl	8844421	JWWKIWXTYDGPBM-UHFFFAOYSA-N	297.763	3.255	50	40	CGGB	
N#Cc1ccccc1OC[C@@H](Br)C(F)(F)F	82863617	IUDDMVFYLSYEAH-SECBINFHSA-N	294.070	3.263	50	40	CGGB	
O=C(CBr)c1cc(F)cc(Cl)c1	117314326	OEIYPBJKDHAJNU-UHFFFAOYSA-N	251.482	3.057	50	40	CGGB	
O=C(N/N=C/c1ccccc1)c1ccccc1-n1cccc1	1394372	UYMQMFQASGMZKF-XMHGGMMESA-N	289.338	3.241	50	40	CGGB	
COc1c2c(cc3ccc(=O)oc13)[C@H](Cl)[C@@H](Cl)O2	1677692	XCBPACKOKJGRGO-UFBFGSQYSA-N	287.098	3.039	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1O)c1ccc(C)cc1C	4737735	YIBDNGAAQGODRC-QGOAFFKASA-N	282.343	3.163	50	40	CGGB	
CC(C)CCOc1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1	1456734	KSOFRBWHQZFDGW-RVDMUPIBSA-N	298.386	3.297	50	40	CGGB	
Cn1ccc(NC(=O)CCCC[C@H]2CCSS2)n1	25395991	PUKVJOMBRAFKNB-JTQLQIEISA-N	285.438	3.073	50	40	CGGB	
Cc1occc1C(=O)N/N=C/c1ccc2ccccc2c1O	2740041	LUVHOUMMRVIICB-VCHYOVAHSA-N	294.310	3.211	50	40	CGGB	
CC(=O)C#CC(C)(C)OOC(C)(C)c1ccccc1	2272082	YLFBELNBDXQPAF-UHFFFAOYSA-N	260.333	3.241	50	40	CGGB	
O=C(N/N=C1/C[C@@H]2CC[C@@H]1C2)c1c(O)ccc2ccccc12	102333642	ICTBSQKWFJAACR-KBCGEUOFSA-N	294.354	3.451	50	40	CGGB	
O=C(NNc1ccc(F)cc1)Nc1ccc(F)cc1	16500338	FLLHCRBINUXUSB-UHFFFAOYSA-N	263.247	3.113	50	40	CGGB	
Cc1cc(Br)ccc1C[C@H](Cl)C#N	36205999	SSVIEACJQVNWOT-JTQLQIEISA-N	258.546	3.431	50	40	CGGB	
CCc1ccc(NC(=O)/C(C#N)=C/c2ccco2)cc1	7159229	MFEYUFBMNUYTCB-JLHYYAGUSA-N	266.300	3.388	50	40	CGGB	
N#C/C(=C\c1ccc(Cl)cc1Cl)C(N)=S	104559	VZFULLMAHIALTN-XVNBXDOJSA-N	257.145	3.186	50	40	CGGB	
Cc1ccc(NC(C#N)=C2C(=O)c3ccccc3C2=O)cc1	53428	IZORMZSOWAGCGO-UHFFFAOYSA-N	288.306	3.264	50	40	CGGB	
O=P(CCl)(CCl)[C@@H](O)C(Cl)(Cl)Cl	3164296	BNDNLPAYOIQSMB-GSVOUGTGSA-N	294.329	3.431	50	40	CGGB	
N#C/C(=C/c1cccs1)C(=O)Nc1cccc([N+](=O)[O-])c1	4906041	DKWGSOZAJDVHGZ-YFHOEESVSA-N	299.311	3.202	50	40	CGGB	
CCCc1ccc(/C=N/NC(=O)c2ccc(F)cc2)o1	8812495	OLESKEPQQFDDRI-LICLKQGHSA-N	274.295	3.135	50	40	CGGB	
CCCCCC1=CCC/C1=N\NC(=O)c1cccnc1	5163263	JZCYMVMANKHVHJ-OBGWFSINSA-N	271.364	3.468	50	40	CGGB	
O=C(N/N=C/C1CCCCC1)c1ccc(Cl)cc1O	17008439	FYTUIYCKNLFUTL-CXUHLZMHSA-N	280.755	3.342	50	40	CGGB	
CC(/C=N\NC(=O)CC#N)=C/c1ccc(C(C)C)cc1	28632602	UFEAILWBMOSWBQ-OPSIFPOWSA-N	269.348	3.229	50	40	CGGB	
COc1ccccc1/C(C)=N\NC(=O)Cc1ccc(C)cc1	408737861	YSUDYJHTYYRCNZ-RGEXLXHISA-N	296.370	3.087	50	40	CGGB	
C[C@@H]1CCc2c(sc3nc([C@@H](C)Cl)[nH]c(=O)c23)C1	3335928	GUTITAIFXWJJGE-RNFRBKRXSA-N	282.796	3.409	50	40	CGGB	
Cc1ccc(O)c(/C=N\NC(=O)c2ccc(Cl)cc2)c1	13838253	XQUPZAWPVWDCNE-MFOYZWKCSA-N	288.734	3.118	50	40	CGGB	
COc1ccc(P(c2ccccc2)c2ccccc2)cc1	95681908	GAZSZCWRMSVQPJ-UHFFFAOYSA-N	292.318	3.453	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)cc1	5068913	CBAXEDKHIZKMBL-GZTJUZNOSA-N	276.339	3.218	50	40	CGGB	
C[C@@H]1CC[C@@H](NC(=O)NCCCl)c2ccccc21	5160635	KAASBXQELPNJHL-ZWNOBZJWSA-N	266.772	3.163	50	40	CGGB	
O=C(Cl)OCCC(F)(F)C(F)(F)Br	169795632	NWMBLQXILFQXQC-UHFFFAOYSA-N	287.434	3.375	50	40	CGGB	
C/C(=C\C(=O)C(C)(C)C)NNC(=O)c1ccc(Cl)cc1	6561905	WZWRPCIMFBECIC-MDZDMXLPSA-N	294.782	3.093	50	40	CGGB	
O=C(CCl)Nc1ccc(SC(F)(F)F)cc1	2571197	QCBZCIGRFCJKGL-UHFFFAOYSA-N	269.675	3.476	50	40	CGGB	
Cc1c2ccccc2c(/C=N/NC(N)=O)c2ccccc12	71256489	JJCFHKNRHZZAEQ-VXLYETTFSA-N	277.327	3.304	50	40	CGGB	
CC(C)Oc1ccc2ccccc2c1/C=C(\C#N)C(N)=O	566443	WYALCMHGBSVNSY-UKTHLTGXSA-N	280.327	3.019	50	40	CGGB	
O=C1CCCCCN1[C@H](Cl)C(Cl)(Cl)Cl	268188	DXMXNDBZPHKRFK-ZETCQYMHSA-N	278.994	3.324	50	40	CGGB	
O=C(N/N=C/c1ccsc1)c1ccc2ccccc2n1	3229386	CVDKLOOAPMPIAA-CXUHLZMHSA-N	281.340	3.060	50	40	CGGB	
N#C/C(=C/c1ccsc1)S(=O)(=O)c1ccc(F)cc1	96792437	QBCKYDSSVQGAMT-QPEQYQDCSA-N	293.344	3.226	50	40	CGGB	
COc1ccc(CBr)cc1Br	38052528	HRVFTZHUBUQBNW-UHFFFAOYSA-N	279.959	3.353	50	40	CGGB	
O=C(O)[C@H](Br)Cc1cccc(Cl)c1Cl	76573607	QGIAFUAMRXHERC-ZCFIWIBFSA-N	297.963	3.384	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccccc1	13955706	JXUXFHOGOOEHQR-YVPLBCMISA-N	278.355	3.331	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2F)o1	16348009	NKPWUDXIVNQJSE-FLIBITNWSA-N	270.263	3.273	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(F)cc1	5494611	DFDBIXCFGJMKRG-QWSZEGLUSA-N	296.345	3.470	50	40	CGGB	
O=C(NNc1cccc(Cl)c1)c1cccnc1Cl	984124	ZRJBRTSDQJUITB-UHFFFAOYSA-N	282.130	3.145	50	40	CGGB	
Cc1cccc(Cc2cnc(NC(=O)CCl)s2)c1	3399290	KXFVWFYUQWFRKA-UHFFFAOYSA-N	280.780	3.220	50	40	CGGB	
Cc1cccc(C)c1N1CC/C(=C\N=C=O)C1=S	4567770	NGBYAJSIUFFBDJ-XYOKQWHBSA-N	258.346	3.061	50	40	CGGB	
N#C/C(=C/[C@@H]1CC=CCC1)c1nc(=O)c2ccccc2[nH]1	5814160	ORBSWSYAZWVCCK-YGYTWAPGSA-N	277.327	3.186	50	40	CGGB	
CSc1ccc(CN(C(=O)CCl)C2CC2)cc1	79420498	HMVKVJMQUIWSBD-UHFFFAOYSA-N	269.797	3.138	50	40	CGGB	
[C-]#[N+][C@@H](CC(=O)OC)c1ccc(C(F)(F)F)cc1	95697903	XXKFFFFLIIZCOD-JTQLQIEISA-N	257.211	3.229	50	40	CGGB	
COc1ccc2ccccc2c1/C=N/NC(=O)c1ccco1	1476964	TZVJQTHJFAWDSG-WOJGMQOQSA-N	294.310	3.205	50	40	CGGB	
Cc1ccsc1/C=C(\C#N)C(=O)Nc1ccco1	6218729	GEQGQGCYBVMXTK-JXMROGBWSA-N	258.302	3.195	50	40	CGGB	
Cc1c(/C=N/NC(=O)OC(C)(C)C)c2ccccc2n1C	179762	GQQLTDAINVPYHN-LICLKQGHSA-N	287.363	3.345	50	40	CGGB	
Nc1ccc(C(=O)N/N=C\c2cccc3ccccc23)cc1	5011971	UAFOZCVFXDFNNX-NDENLUEZSA-N	289.338	3.186	50	40	CGGB	
CC(C)(C)[C@@H](Br)C(=O)Nc1ccccc1	2584238	FCBRNMLTKNGVTL-JTQLQIEISA-N	270.170	3.435	50	40	CGGB	
C/C(=N/NC(=O)c1c[nH]c2ccccc12)c1ccc(C)o1	13111599	RLZQVPOWUSDEMQ-WQRHYEAKSA-N	281.315	3.223	50	40	CGGB	
COc1ccc(C(=O)NN=C(C(C)C)C(C)C)cc1OC	4503674	LZIUYNFVJDNRIZ-UHFFFAOYSA-N	292.379	3.102	50	40	CGGB	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc2ncccc12	8747464	NUQNJXYAILILOM-UHFFFAOYSA-N	294.266	3.362	50	40	CGGB	
N#CC(C#N)=Cc1ccc(-c2cc([N+](=O)[O-])ccc2F)o1	252488001	IGUUHFLNZRSFHK-UHFFFAOYSA-N	283.218	3.424	50	40	CGGB	
CCOc1ccccc1/C=N/NC(=O)CCc1ccccc1	493576	BBEIRXXZLDMXHU-XMHGGMMESA-N	296.370	3.168	50	40	CGGB	
COc1cccc(C(=O)N/N=C(\C)c2ccc(C)cc2C)c1	5538332	HNLHOIAGAHJLKN-XMHGGMMESA-N	296.370	3.466	50	40	CGGB	
C/C(=N\NC(=O)COc1c(C)cccc1C)c1ccccc1	498532	FEOYZTWIGYHDJW-XDJHFCHBSA-N	296.370	3.223	50	40	CGGB	
N#C/C(=C\c1ccccc1Cl)c1nc(N)c(C#N)s1	6829276	KRAPLMVKUGDZNU-WEVVVXLNSA-N	286.747	3.315	50	40	CGGB	
COc1ccccc1-n1c(C)cc(/C=C(\C#N)C(=O)O)c1C	3305395	KFRCAZRAVDUSFX-NTEUORMPSA-N	296.326	3.094	50	40	CGGB	
O=C(NN=C1CCCCCC1)NC1CCCCC1	5505941	UKOPALCYTNVVBN-UHFFFAOYSA-N	251.374	3.329	50	40	CGGB	
CC(/C=N\NC(=O)c1ccc(C)nc1)=C\c1ccccc1	30952390	OTQMLBATXFZDDG-UUACLZHGSA-N	279.343	3.209	50	40	CGGB	
CC1=C(C#N)C([C@H]2C[C@@H]3C=C[C@H]2C3)C(C#N)=C(C)N1	19594405	XNOFOQQNAZGHKZ-AGIUHOORSA-N	251.333	3.013	50	40	CGGB	
CCCCCCCC(=O)N/N=C(\C)c1ccc(N)cc1	17434077	KKJSIBBWODGPFJ-QGOAFFKASA-N	275.396	3.470	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	100134694	JDKFVLHYWOKFJO-CQLJRNNQSA-N	256.349	3.147	50	40	CGGB	
O=c1c2ccccc2nc(-c2ccccc2)n1CCCl	3882469	KQNZYZBXYOSFGX-UHFFFAOYSA-N	284.746	3.302	50	40	CGGB	
N#C[C@@H](C(=O)CCl)c1nc(-c2ccccc2)cs1	4205272	QAZFYODYDIQXET-JTQLQIEISA-N	276.748	3.225	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc(C(F)(F)F)cc1	97990612	HAQLSNUPSCTULB-XFFZJAGNSA-N	282.265	3.137	50	40	CGGB	
Cc1cc(C(=O)N/N=C2/CCCc3ccccc32)c(C)o1	38202795	YXXNABDFIARHTP-VLGSPTGOSA-N	282.343	3.367	50	40	CGGB	
CC1=C(C#N)C(c2ccc3[nH]nc(C)c3c2)C(C#N)=C(C)N1	144009466	QKVFMAAIXZONRN-UHFFFAOYSA-N	289.342	3.153	50	40	CGGB	
ClCC1(CCl)COC(c2ccccc2)OC1	3022347	HGUOGYSCSFQCJI-UHFFFAOYSA-N	261.148	3.196	50	40	CGGB	
COC(=O)[C@H](Cl)c1ccc(C(F)(F)F)cc1	50977859	GGQGJMSEBBENKX-MRVPVSSYSA-N	252.619	3.158	50	40	CGGB	
CC/C(=N\NC(=O)OC(C)(C)C)c1cc(F)ccc1O	12894325	VGJJBICNAWZCJV-LFIBNONCSA-N	282.315	3.170	50	40	CGGB	
Cc1cccc(C(=O)NN=C2CCCCCC2)c1O	4575490	NIGJEHUOSJRMKN-UHFFFAOYSA-N	260.337	3.141	50	40	CGGB	
CCCOc1c(C=C(C#N)C#N)cccc1OCC	7007433	QJJDTSNYAJKJFU-UHFFFAOYSA-N	256.305	3.305	50	40	CGGB	
CC[C@H](C)Oc1ccccc1/C=N/NC(=O)c1ccncc1	408603605	RYHUWVBTMTVNEW-HCZVKUGISA-N	297.358	3.023	50	40	CGGB	
Cc1ccc(C[C@H](Cl)C#N)c(Br)c1	36205993	MFTQSBWQNQQNMR-VIFPVBQESA-N	258.546	3.431	50	40	CGGB	
CCCCNC(=O)/C(C#N)=C/c1ccc(OC(C)C)cc1	40139639	YTZLCCBQBLXFBH-RVDMUPIBSA-N	286.375	3.297	50	40	CGGB	
FC(F)(F)[C@H](Br)COc1ccccc1	82863595	FDIOUKIAYCXOCC-MRVPVSSYSA-N	269.060	3.391	50	40	CGGB	
O=Cc1ccc(Br)c(CBr)c1F	169796414	HKKWSAUIVKTRDD-UHFFFAOYSA-N	295.933	3.296	50	40	CGGB	
Cc1ccc(SCCC(=O)N/N=C/c2ccncc2)cc1	3412121	GMNJBOKDBYNXAK-LDADJPATSA-N	299.399	3.023	50	40	CGGB	
Cl[C@H]1CCCC[C@@H]1Sc1nnnn1-c1ccccc1	3157172	HAQCAOOTKPRGSU-RYUDHWBXSA-N	294.811	3.304	50	40	CGGB	
CC12[C@@H]3CC(C[C@H]31)[C@]2(C)CI	100645071	RJDHYCCOLQYKMF-ACQSPKOOSA-N	262.134	3.104	50	40	CGGB	
CCc1cc(C(=O)N/N=C2/C[C@H]3CC[C@H]2C3)cs1	103660215	UPWMGETVMXCFRT-AUUQUMIYSA-N	262.378	3.216	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)s1	11566037	ASUFWIZMUYYYML-VCHYOVAHSA-N	297.383	3.231	50	40	CGGB	
O=C(Cl)/C=C\c1ccc(OC(F)(F)F)cc1	33376774	CPPPIWVKTNRQFF-UTCJRWHESA-N	250.603	3.364	50	40	CGGB	
N#C/C(=C/c1ccc([N+](=O)[O-])o1)c1cccc(C#N)c1	408566898	JAMAKBOKGUBHGX-GHXNOFRVSA-N	265.228	3.124	50	40	CGGB	
CCCOC(=O)/C(C#N)=C/c1ccccc1Br	3159548	MXBOTALCXONYSW-DHZHZOJOSA-N	294.148	3.309	50	40	CGGB	
CCOC(=O)c1ccc(C(=O)CCCCl)cc1	575362009	UJWJEQCBGQYRMT-UHFFFAOYSA-N	254.713	3.065	50	40	CGGB	
O=C(NCCCl)Sc1ccc(Cl)cc1	1614958	KHKHBGRLFYDZKL-UHFFFAOYSA-N	250.150	3.381	50	40	CGGB	
CCc1cc(SC#N)cc(C)c1NC(=O)CCl	3289455	ZDIFNNHLAFCJRG-UHFFFAOYSA-N	268.769	3.308	50	40	CGGB	
CC[C@@H](C)NC(=O)/C(C#N)=C/c1ccc(Cl)cc1	5655222	HJYCQWZJSNDMCL-ZDIKFAODSA-N	262.740	3.162	50	40	CGGB	
O=C(CCl)Nc1nc2ccc(N3CCCC3)cc2s1	20131861	OYTCRVQDLZKSDI-UHFFFAOYSA-N	295.795	3.074	50	40	CGGB	
Cc1csc(NC(=O)[C@H](Cl)c2ccccc2)n1	27713	DIKWBQZSXXITGJ-SNVBAGLBSA-N	266.753	3.370	50	40	CGGB	
O=C(N/N=C/c1sc2ccccc2c1O)c1ccccc1	227559	WZAIYIJVMUBWDP-LICLKQGHSA-N	296.351	3.371	50	40	CGGB	
O=N[C@@H]1[C@H](Cl)[C@H]2C[C@@H]1[C@@H]1[C@H]2C[C@H](Cl)[C@@H]1Cl	4726390	YYZJLBBOYRMUNW-XONCRIOHSA-N	268.571	3.229	50	40	CGGB	
O=C(CCl)Nc1nc(-c2ccc(F)c(F)c2)cs1	3272864	RHYUQCLMSGAKMN-UHFFFAOYSA-N	288.706	3.266	50	40	CGGB	
Cn1cccc1/C=N/NC(=O)c1ccc(Cl)cc1Cl	43344	BHBAVKDNOYYPNB-LZYBPNLTSA-N	296.157	3.096	50	40	CGGB	
C[C@]1(C(=O)OC(CCl)CCl)CC=CCC1	5534783	RMMGOBJQBPTECJ-NSHDSACASA-N	251.153	3.122	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(Cl)cc1	5513273	UMQZHWOILATFLS-DAGQTWIDSA-N	276.767	3.492	50	40	CGGB	
Cc1ccc(NCC(=O)N/N=C/[C@H](C)c2ccccc2)cc1	4739470	JUDZOPPXQPOXEM-SLDJAQPHSA-N	295.386	3.313	50	40	CGGB	
CC[C@H](C)NC(=O)/C(C#N)=C/c1ccc(OC(C)C)cc1	408816296	TVRWLWGWOWGNRR-LERPTODRSA-N	286.375	3.295	50	40	CGGB	
CC(C)c1ccc(/C=N\NC(=O)COc2ccccc2)cc1	31829245	LGXTUKCSVHFJSJ-UNOMPAQXSA-N	296.370	3.339	50	40	CGGB	
COc1cccc(C(=O)N/N=C/C=C/c2ccccc2)c1	5527416	FTSZDTCCFKJUSJ-PXYULHTISA-N	280.327	3.124	50	40	CGGB	
CCOC(=O)c1sc(NC(=O)CC)c(SC#N)c1C	7345625	OMXJMNLIWSIIBN-UHFFFAOYSA-N	298.389	3.155	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/c1c(O)ccc2ccccc12	3574661	HAJWIJQUFVLQEQ-LICLKQGHSA-N	286.331	3.404	50	40	CGGB	
CC(C)(C)c1ccc(/C=N\NC(=O)c2cccnc2)cc1	31769561	JINZAUYKJDVFQC-ODLFYWEKSA-N	281.359	3.143	50	40	CGGB	
O=C(N/N=C/[C@@H]1CC=CCC1)[C@H]1C[C@H]1c1ccccc1	96730866	UOAUDCHYSWQHCD-UFTUPQLHSA-N	268.360	3.248	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2c(C)nn(C)c2C)cc1	785899	JZOFLVKYZDVAIB-NTEUORMPSA-N	267.332	3.110	50	40	CGGB	
C[C@@H](Cl)C(=O)NNc1nc2c(Cl)cccc2s1	5722781	WHLZQSBXQKGCQM-RXMQYKEDSA-N	290.175	3.020	50	40	CGGB	
CCO[Si](C)(CC[C@@H]1CC[C@@H]2O[C@H]2C1)OCC	200247722	ASGKDLGXPOIMTM-AVGNSLFASA-N	258.434	3.089	50	40	CGGB	
Clc1ccc(CI)cc1	1755869	JKGRTCOFRZQKPZ-UHFFFAOYSA-N	252.482	3.275	50	40	CGGB	
Cc1ccccc1/C=N/NC(=O)c1ccc(Cl)cc1	485090	PMYXHMKKIQBAPB-LICLKQGHSA-N	272.735	3.412	50	40	CGGB	
CSc1ccc(/C=C(/C#N)C(=O)N2CCCCC2)cc1	26533444	QXIQWISVKKVNSJ-KAMYIIQDSA-N	286.400	3.328	50	40	CGGB	
CC[C@@H](C)Oc1ccc(/C=C(/C#N)C(N)=S)cc1	408541303	AGJHOMYJIWLVTC-BKLZJWBFSA-N	260.362	3.057	50	40	CGGB	
CCOC(=O)C1=C(C)c2cc3c(cc2[C@@H]1Cl)OCO3	3156431	IMULTPHAOHJAOE-ZDUSSCGKSA-N	280.707	3.045	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2ccc(O)cc2)c(Cl)c1	9190557	ANMJXBXONXFEHE-RQZCQDPDSA-N	288.734	3.118	50	40	CGGB	
CCCC(CCC)=NNC(=O)c1ccc([N+](=O)[O-])cc1	5297011	QWIFABMUBWWKDY-UHFFFAOYSA-N	277.324	3.281	50	40	CGGB	
O=C(Cc1ccc(F)cc1)N/N=C\c1cccc(Cl)c1	36223987	KGTCQOHLZXLTOS-ZDLGFXPLSA-N	290.725	3.172	50	40	CGGB	
COc1ccc(-c2ccc(C=C(C#N)C#N)o2)cc1[N+](=O)[O-]	252498828	RMYIKQCVVDPYPN-UHFFFAOYSA-N	295.254	3.294	50	40	CGGB	
N#C/C(=C\c1ccc(N2CCOCC2)o1)c1cccc(F)c1	2879129	IBAAUWYBQXJOPG-SDNWHVSQSA-N	298.317	3.319	50	40	CGGB	
O=C(CCl)Nc1ccc(Cl)c(N2CCCC2)c1	8701858	ACUVDIARYORNQG-UHFFFAOYSA-N	273.163	3.118	50	40	CGGB	
Fc1ccc(C2(CCCCl)OCCCO2)cc1	66348549	RNZNZTXNPYLQFJ-UHFFFAOYSA-N	258.720	3.434	50	40	CGGB	
COc1cc(C)c(/C=C(/C#N)C(=O)N(C)C)cc1C(C)C	408850904	GDYGDOFDOHTLPX-ZSOIEALJSA-N	286.375	3.122	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(C)c(C)c1)c1ccccc1	409178537	KVUKQCAPPUQIBX-XDJHFCHBSA-N	280.371	3.386	50	40	CGGB	
CCC[C@H](Cl)C(=O)Nc1ncc(C(C)(C)C)o1	72220084	DTMHJPVIJSHAPV-QMMMGPOBSA-N	258.749	3.318	50	40	CGGB	
O=C(Cl)C1(c2ccc([N+](=O)[O-])cc2)CCCC1	40546230	UNLBZNRONDIBKZ-UHFFFAOYSA-N	253.685	3.172	50	40	CGGB	
CC1CC(CBr)(CBr)C1	242750753	ZZFMMCXKZZGXHN-UHFFFAOYSA-N	255.981	3.193	50	40	CGGB	
Cc1cccc(Br)c1C(=O)CBr	143470585	COYVUIGEBKDHDO-UHFFFAOYSA-N	291.970	3.335	50	40	CGGB	
O=C(N/N=C/[C@H]1CC=CCC1)[C@@H]1C[C@@H]1c1ccccc1	5947862	UOAUDCHYSWQHCD-FSFCQSRUSA-N	268.360	3.248	50	40	CGGB	
Cc1ccn2c(C(=O)NN=C3CCCCC3)c(C)nc2c1	62583	BWTOOPYEYQNKKR-UHFFFAOYSA-N	284.363	3.001	50	40	CGGB	
O=C(N/N=C/c1ccccc1C(F)(F)F)c1ccco1	227772	TXOUBQBMMWBAIJ-CAOOACKPSA-N	282.221	3.062	50	40	CGGB	
CC(C)COC(=O)c1ccc(NC(=O)CCCl)cc1	1671425	RJFJNZPCYDULFM-UHFFFAOYSA-N	283.755	3.067	50	40	CGGB	
Cc1ccc([C@@H]2C(C#N)=C(N)Oc3ccccc32)cc1	7516625	VYJVSPXUQOUWAJ-INIZCTEOSA-N	262.312	3.213	50	40	CGGB	
O=C(/C=C/c1ccccc1F)Oc1ccc([N+](=O)[O-])cc1	7656801	AZTODXWZMQKMFW-BJMVGYQFSA-N	287.246	3.353	50	40	CGGB	
CCC(=O)N/N=C/c1ccc(-c2ccccc2Cl)o1	7260672	PNJOKPDOGSLDER-CXUHLZMHSA-N	276.723	3.460	50	40	CGGB	
CCN(CC)c1ccc(C(=O)N/N=C2/C[C@H]3CC=C[C@@H]23)cc1	35477402	KQMLXEMDRGZESZ-NZKCYVOASA-N	297.402	3.215	50	40	CGGB	
COC1CCC(/C(C#N)=C\[C@H]2CC[C@H]3OCO[C@@H]3C2)CC1	104159781	FPILGSFJWYMJQP-WQLRGAPGSA-N	291.391	3.183	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)Cc2ccc(C)c(C)c2)cc1	408569009	XYQNSZMEXZJRIZ-XDHOZWIPSA-N	280.371	3.305	50	40	CGGB	
C=CCSC1=C(C#N)[C@@H](c2ccc(F)cc2)CC(=O)N1	9087457	VOUBNUQEQAZBDM-GFCCVEGCSA-N	288.347	3.084	50	40	CGGB	
Fc1ccc(OCCBr)cc1Cl	75914052	MLSCWIZNLGKLHI-UHFFFAOYSA-N	253.498	3.253	50	40	CGGB	
COc1ccc(C(=O)C(C)(C)CCl)cc1OC	145982372	FMUITMRKNWNBKG-UHFFFAOYSA-N	256.729	3.152	50	40	CGGB	
O=C(CBr)c1cc(Cl)cc(Cl)c1O	16383280	MOYDZRNLOHIJGC-UHFFFAOYSA-N	283.936	3.277	50	40	CGGB	
CCOC(=O)/C(C#N)=C/Nc1cccc2ccccc12	100862292	OGIFWCHHYHWMGD-ACCUITESSA-N	266.300	3.222	50	40	CGGB	
COc1ccc(-c2nn(CCl)c(=S)o2)cc1	384321	ZOJZALOPLVKJFC-UHFFFAOYSA-N	256.714	3.077	50	40	CGGB	
COc1ccc(C(=O)C(C#N)=C(SC)SC)cc1	95655	ZDJAFJFCFYXUKV-UHFFFAOYSA-N	279.386	3.339	50	40	CGGB	
O=S(=O)(c1ccc(Cl)cc1)[C@@H]1CCC[C@H]1Cl	1700474	FYLIEJQKDACWFR-GHMZBOCLSA-N	279.188	3.274	50	40	CGGB	
Clc1ncnc2cc(CBr)ccc12	15442595	YXMZSPUJMICFKD-UHFFFAOYSA-N	257.518	3.178	50	40	CGGB	
O=CC1=C(Cl)CC[C@H](OCc2ccccc2)C1	1857793567	PYEOHAUZOYQWDH-ZDUSSCGKSA-N	250.725	3.448	50	40	CGGB	
CCCSC1=C(C#N)C2(CCCCC2)C(C#N)=C(N)N1	2030140	OMADMUBSMKGNOP-UHFFFAOYSA-N	288.420	3.112	50	40	CGGB	
CC(C)CC(=O)NNc1ccnc2cc(Cl)ccc12	9117735	MHNXRNGIKXCRPX-UHFFFAOYSA-N	277.755	3.377	50	40	CGGB	
O=C(N/N=C1/C[C@H]2CC[C@@H]1C2)c1c(O)ccc2ccccc12	17023466	ICTBSQKWFJAACR-XPMKOXOXSA-N	294.354	3.451	50	40	CGGB	
N#C/C(=C/c1ccncc1)C(=O)Nc1cccc(Cl)c1	33528756	SMBPFFQBQZHTCT-WQLSENKSSA-N	283.718	3.281	50	40	CGGB	
O=C(CCl)OCC(=O)c1ccc(-c2ccccc2)cc1	1599477	BTOKRZCIPHSHJP-UHFFFAOYSA-N	288.730	3.318	50	40	CGGB	
CC(C)=C1C(=O)OC(=O)/C1=C/c1c(C)n(C)c2ccccc12	100646954	CUAOYRMQNZCRBX-NTEUORMPSA-N	295.338	3.290	50	40	CGGB	
CC(=O)N/N=C/c1cc(C)n(-c2ccc(C)c(C)c2)c1C	58927181	RVQRPXZFBKGTQM-VCHYOVAHSA-N	283.375	3.181	50	40	CGGB	
OB(O)c1ccc2c3cccc4cccc(c5cccc1c52)c43	199727176	CHFSSIZYLDGLQR-UHFFFAOYSA-N	296.134	3.417	50	40	CGGB	
Cc1ccsc1/C=C(/C#N)C(=O)NCc1ccccc1	13113573	HEKAITZWDBKQAY-ZROIWOOFSA-N	282.368	3.280	50	40	CGGB	
COC(=O)c1ccc(C(=O)CCCCCl)c(C)c1	575362531	UWVMKRZXVGMGEV-UHFFFAOYSA-N	268.740	3.373	50	40	CGGB	
CCO[P@](=O)(CCl)N(CCCl)CCCl	1687438	RIVUTJALLOWBRC-CQSZACIVSA-N	282.535	3.192	50	40	CGGB	
CSc1nc2ccccc2n1C(=O)[C@@H](C)Br	6295056	WHCGEVPRESETQX-SSDOTTSWSA-N	299.193	3.182	50	40	CGGB	
COc1ccc2c(NC(=O)CCl)c(Cl)oc2c1	9193765	WZFXRWFDYXKLKS-UHFFFAOYSA-N	274.103	3.272	50	40	CGGB	
CCOc1ccc(/C=C(\C#N)C(=O)Nc2nccs2)cc1	5712986	CZGYBHCZPHTOPV-FMIVXFBMSA-N	299.355	3.087	50	40	CGGB	
O=C(Cl)/C=C\c1ccc(/C=C\C(=O)Cl)cc1	68563225	WQZLRZFBCIUDFL-SFECMWDFSA-N	255.100	3.244	50	40	CGGB	
CC/C(C)=N/NC(=O)CSCc1ccccc1Cl	408719958	QKHVMMMQMTVVIX-XNTDXEJSSA-N	284.812	3.475	50	40	CGGB	
CC1(C)CC(I)CC(C)(C)O1	306975749	FQRGZHVCVFDOEO-UHFFFAOYSA-N	268.138	3.158	50	40	CGGB	
BrCCSSCCBr	78220147	PQCWLWJBICEQQF-UHFFFAOYSA-N	280.050	3.158	50	40	CGGB	
C/C(=N\NC(=O)c1cccc2ccccc12)c1ccncc1	5382004	CFZMNGXUPOUEEX-DEDYPNTBSA-N	289.338	3.389	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C\Nc2cccc(O)c2)cc1	100835264	MEYPNBJPEFZFGB-QBFSEMIESA-N	293.326	3.159	50	40	CGGB	
Nc1cc(C(F)(F)F)ccc1CBr	8699309	PFEWEAHJJGJYIK-UHFFFAOYSA-N	254.049	3.183	50	40	CGGB	
CCCCC(=O)N/N=C(\c1ccccc1)c1ccncc1	2740430	ZICKSADQCASENA-LVZFUZTISA-N	281.359	3.140	50	40	CGGB	
CC[C@H](C)/C(=C\C#N)NCCCN/C(=C\C#N)[C@H](C)CC	5479080	BGPSEAKFJVTHAL-FSZAYBIHSA-N	288.439	3.463	50	40	CGGB	
O=[N+]([O-])c1ccc(OCCCBr)c(Cl)c1	1749533	LJQYZKFIHBGVPO-UHFFFAOYSA-N	294.532	3.412	50	40	CGGB	
Cc1ccc(C(=O)N/N=C\c2ccc(Cl)cc2)cc1	33349406	NRWQQRUMXPWHTJ-YVLHZVERSA-N	272.735	3.412	50	40	CGGB	
Fc1ccc(OCCBr)c(Cl)c1	37902192	JZTVOMFVGHJJHL-UHFFFAOYSA-N	253.498	3.253	50	40	CGGB	
CCOC(=O)c1ccc(C(=O)[C@@H](Cl)CC)cc1	575362046	XEWSRNXESWUUNX-NSHDSACASA-N	254.713	3.063	50	40	CGGB	
CC(C)(C)[C@H](Br)C(=O)Nc1ccccc1	1587898	FCBRNMLTKNGVTL-SNVBAGLBSA-N	270.170	3.435	50	40	CGGB	
CNC(=O)/C(C#N)=C/c1cc(C)n(-c2ccccc2C)c1C	21312697	SHQRQQNUFZHWFT-MHWRWJLKSA-N	293.370	3.056	50	40	CGGB	
Fc1ccc(CO[C@H](CCl)CBr)cc1	110748183	PCUGWVAIOVTXCS-JTQLQIEISA-N	281.552	3.345	50	40	CGGB	
Cc1cc(C)c2nc(NC(=O)[C@@H](C)Cl)sc2c1	20131885	TWISQIRXHOXYLJ-MRVPVSSYSA-N	268.769	3.479	50	40	CGGB	
Fc1ccc(N2CC[C@H](CBr)C2)cc1	96511419	UEJPRKPSSMLSHJ-SECBINFHSA-N	258.134	3.047	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1	5723036	WISBDQKRXNGNJX-RVDMUPIBSA-N	263.296	3.485	50	40	CGGB	
O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2)o1)C1CC1	24037052	BNJSGYKJIAEHOX-RQZCQDPDSA-N	288.734	3.460	50	40	CGGB	
Cc1ccccc1/C=C(\C#N)c1nnc2n1CCCCC2	12882342	XITDOSYLPYNVKS-RVDMUPIBSA-N	278.359	3.377	50	40	CGGB	
CC[C@H](C)/C(=C\C#N)NCCCN/C(=C/C#N)[C@H](C)CC	104236443	BGPSEAKFJVTHAL-TZMBBNQQSA-N	288.439	3.463	50	40	CGGB	
O=C(N/N=C1/CCc2ccccc21)c1c[nH]c2ccccc12	96696209	LLZVPJSCCHRABC-JZJYNLBNSA-N	289.338	3.248	50	40	CGGB	
CCN(CC)c1cccc(NC(=O)CCCl)c1	33506068	HSROMTVYEHQKJT-UHFFFAOYSA-N	254.761	3.100	50	40	CGGB	
Clc1ccc2c(c1)C[C@@H](CI)O2	85539408	KIMDXFYHPYQWPB-QMMMGPOBSA-N	294.519	3.079	50	40	CGGB	
CC(=O)O/N=C1\C=C/C(=C(/C#N)c2ccccc2)C=C1C	16951650	WBEDYKIWVKYCBI-FNIFWQFPSA-N	278.311	3.399	50	40	CGGB	
C[C@]1(CBr)CSc2nc3ccccc3n21	495485	KGNVGTNVCLJLQU-NSHDSACASA-N	283.194	3.252	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1ccccc1C(=O)c1ccccc1	3278103	SOVFDEUNELESDN-NSHDSACASA-N	287.746	3.483	50	40	CGGB	
N#C/C(=C\c1ccco1)C(=O)Nc1cccc2ncccc12	1803288	YVAONURECLOWOW-ZRDIBKRKSA-N	289.294	3.373	50	40	CGGB	
C[C@@H](NC(=O)CCl)c1ccc(Cl)c(Cl)c1	3394076	IGSLPFRVZBFLCQ-ZCFIWIBFSA-N	266.555	3.409	50	40	CGGB	
CC1=C/C(=N\NC(=O)c2cccc(O)c2)CC(C)(C)C1	8408591	MNQAPIGYSZORKL-GHRIWEEISA-N	272.348	3.244	50	40	CGGB	
CC1(C)Cc2cc(/C=N\NC(=O)c3ccccc3)ccc2O1	408710897	VJVZEJMJTYVNRX-UNOMPAQXSA-N	294.354	3.164	50	40	CGGB	
Cc1cccc(N[C@@H](C)C(=O)N/N=C2/CCCC[C@@H]2C)c1	33845011	UCOAVJFIZHWFLQ-LMPADWOJSA-N	287.407	3.478	50	40	CGGB	
C/C=C1\CN2CC[C@@]34C(=C(C#N)[C@H]1C[C@@H]23)Nc1ccccc14	101162246	GTNLDXLCDFAWKQ-AEJJRVHESA-N	289.382	3.182	50	40	CGGB	biogenic
N#CC(C#N)=CC1=C[C@H](Br)c2ccccc21	36590	OZTZRRDAWWXFBX-ZDUSSCGKSA-N	271.117	3.493	50	40	CGGB	
COc1cccc(C(=O)N/N=C/c2ccc(Cl)cc2)c1	4753385	SFXHKSNITBPOAK-LICLKQGHSA-N	288.734	3.113	50	40	CGGB	
C[Si](C)(C)OC(=O)CC/C=C(\C#N)O[Si](C)(C)C	255186964	AIFUQCCDGCKCAC-DHZHZOJOSA-N	285.492	3.404	50	40	CGGB	
CCCC(CCC)=NNC(=O)c1c(C)nc2sccn12	59516178	TWYZPVLAPFFNAG-UHFFFAOYSA-N	292.408	3.390	50	40	CGGB	
C/C(=N/NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc(O)cc1	13325294	NJQRAQPIFFOOQH-QCHSQVKSSA-N	294.354	3.036	50	40	CGGB	
C[C@H]1CCC/C(=N\NC(=O)c2cc(Cl)ccc2O)C1	5920714	DNYVPHRSQRTDJL-IGRZAPGKSA-N	280.755	3.342	50	40	CGGB	
COc1cc(/C=C(\C#N)c2ccccn2)c2c(c1)C[C@H](C)O2	96316193	QGCUMKOUEDWYHV-AAWHYMEISA-N	292.338	3.478	50	40	CGGB	
COc1cccc(C(=O)N/N=C(\C)CCc2ccccc2)c1	408772262	FYIAHLQYBVUGER-XMHGGMMESA-N	296.370	3.434	50	40	CGGB	
Cc1ccc(SCCC(=O)N/N=C/c2ccco2)cc1	409134463	SZOGJIDWZPERKN-LFIBNONCSA-N	288.372	3.221	50	40	CGGB	
CC(C)Oc1ccc(CBr)cc1[N+](=O)[O-]	36894760	PDDGFNWYBCYCKB-UHFFFAOYSA-N	274.114	3.277	50	40	CGGB	
Cc1cc(NC(=O)/C(C#N)=C/c2cccc3[nH]ccc23)no1	44916605	FSJIAEPSMMJRDX-XYOKQWHBSA-N	292.298	3.010	50	40	CGGB	
O=C(CCl)N1N=C(c2ccco2)C[C@H]1c1cccs1	4204711	ZBZGUXCOHGXIRI-JTQLQIEISA-N	294.763	3.258	50	40	CGGB	
CCN(CC)c1ccc(/C=N/NC(=O)CC(C)C)cc1	174976	IWRAIPZUZMUDKV-SFQUDFHCSA-N	275.396	3.029	50	40	CGGB	
CCCCOC(=O)/C(C#N)=C/c1cn(C)c2ccccc12	1769606	NRGFIPFOKUFRBR-JLHYYAGUSA-N	282.343	3.429	50	40	CGGB	
CC[C@H](/C=N/NC(=O)c1ccccc1O)Cc1ccccc1	4091385	JYBUQMWBENEQCI-ITRAFESCSA-N	296.370	3.377	50	40	CGGB	
O=C(CCl)n1ccc2cc(Br)ccc21	226233401	ZZPQURQKRPAHFE-UHFFFAOYSA-N	272.529	3.283	50	40	CGGB	
O=C(CBr)c1cccc(F)c1Cl	89064999	LDSJSAGHISPZAY-UHFFFAOYSA-N	251.482	3.057	50	40	CGGB	
O=C[C@@H](Br)[C@H](Br)c1ccccc1	1570122	DVHARADPZCQQHR-RKDXNWHRSA-N	291.970	3.085	50	40	CGGB	
CCCCC(=O)Oc1ccc(/C=C\C#N)cc1OC	4482893	KHWDFFXKDAULIP-WAYWQWQTSA-N	259.305	3.328	50	40	CGGB	
N#CC(C#N)=Cc1ccc(OC(=O)c2cccs2)cc1	3182210	LXPOQSKTSNGYQY-UHFFFAOYSA-N	280.308	3.398	50	40	CGGB	
CCOc1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1	6518002	LXILBESUXJUMLR-SDNWHVSQSA-N	293.326	3.026	50	40	CGGB	
CC(C)Oc1ccccc1/C=N/NC(=O)C1CCCC1	15933915	VPLWVGRMIBNKEN-GZTJUZNOSA-N	274.364	3.114	50	40	CGGB	
Cc1csc(/C(C#N)=C/c2cccc([N+](=O)[O-])c2)n1	8079296	ZQXFABBHQHTBPD-VZUCSPMQSA-N	271.301	3.424	50	40	CGGB	
COc1ccccc1/C=N\NC(=O)Cc1cc(C)ccc1C	409359205	ABQZCZBEGFTQFA-UNOMPAQXSA-N	296.370	3.005	50	40	CGGB	
CC[C@H](C)Oc1ccccc1/C=C(\C#N)C(N)=S	408544345	VQZAMRYBZNBSHZ-MJWAUXSNSA-N	260.362	3.057	50	40	CGGB	
CCOc1ccc(/C=N\NC(=O)c2cccc(C)c2)cc1	33330420	SJYACIJHBYMNQM-PDGQHHTCSA-N	282.343	3.158	50	40	CGGB	
CC(C)(C)OC(=O)Nc1ncccc1CBr	136918410	KLKNEQNNPVEMQQ-UHFFFAOYSA-N	287.157	3.324	50	40	CGGB	
CCCCC[C@H]1CC[C@H](c2ccc(B(O)O)cc2)CC1	169748309	JFESOTHKCUMHGA-GASCZTMLSA-N	274.213	3.221	50	40	CGGB	
O=C(NNc1ccc(Br)cc1)c1ccccc1	1842014	KZHOELBZQPKRQA-UHFFFAOYSA-N	291.148	3.206	50	40	CGGB	
C=C1N(C)c2ccc(NC(=O)CCl)cc2C1(C)C	101427569	LQAYFOAWQOGESO-UHFFFAOYSA-N	264.756	3.105	50	40	CGGB	in-vitro
O=C(CCl)Nc1ccccc1C(=O)Nc1ccccc1	3250229	MYKDVDOOVMYMTL-UHFFFAOYSA-N	288.734	3.116	50	40	CGGB	
C=CCSC1=C(C#N)[C@H](c2sccc2C)CC(=O)N1	2186104	GXNANADANIBCLD-SNVBAGLBSA-N	290.413	3.314	50	40	CGGB	
O=C(CCl)Nc1ccc2c(c1)OC1(CCCCC1)O2	3357013	YOOKAYCLVJDOKG-UHFFFAOYSA-N	281.739	3.296	50	40	CGGB	
N#CC(=C\c1ccco1)/C(O)=N/c1ccccc1[N+](=O)[O-]	4859734	RGIHKPLDSYJNBR-CSKARUKUSA-N	283.243	3.383	50	40	CGGB	
O=C1c2cc(Cl)ccc2CC[C@@H]1Br	19727160	XIRKKYRDOMRHSE-VIFPVBQESA-N	259.530	3.232	50	40	CGGB	
C[C@H]1[C@@H](C)[C@@](OC(=O)CCl)(c2ccccc2)CCN1C	5747886	DQXDAFWSTAKYBS-DVOMOZLQSA-N	295.810	3.024	50	40	CGGB	
CC(C)(Cl)OC(=O)Oc1ccc([N+](=O)[O-])cc1	100484020	QSIZWXPIZBYFML-UHFFFAOYSA-N	259.645	3.085	50	40	CGGB	
N#C/C(=C1\CCCN1)c1nc(-c2ccccc2)cs1	25326069	BHRZLQXUNCBBJD-SEYXRHQNSA-N	267.357	3.428	50	40	CGGB	
CCCSC1=C(C#N)[C@@H](c2cccs2)CC(=O)N1	2434746	XJXRJFOTHHTITA-VIFPVBQESA-N	278.402	3.230	50	40	CGGB	
CN(C)/C=C(\C#N)C(=O)c1ccc(Cl)cc1Cl	2563688	YZCIMQOXZWNHSQ-BQYQJAHWSA-N	269.131	3.145	50	40	CGGB	
COc1cc(/C=C(\C#N)c2ccccn2)cc(OC)c1OC	5068148	CLGOCDLRTBZCDC-MDWZMJQESA-N	296.326	3.172	50	40	CGGB	
C[C@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccccc1F	5414506	DZNBXEIKFUIGLO-FWIJXGJZSA-N	286.350	3.428	50	40	CGGB	
Fc1ccc(CCl)cc1I	81213611	WSWUNNQWPCJZFU-UHFFFAOYSA-N	270.472	3.169	50	40	CGGB	
O=C(CCl)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1	199753845	SBFRVCSZUFDQPW-UHFFFAOYSA-N	267.590	3.035	50	40	CGGB	
COc1ccc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	357067	YXRNMWCADUELTD-NYYWCZLTSA-N	299.282	3.222	50	40	CGGB	
CC(C)c1ccc(/C=N/NC(=O)c2ccc(N)cc2)cc1	5250029	FNHWCCPDBRUXDE-YBFXNURJSA-N	281.359	3.156	50	40	CGGB	
O=C(N/N=C/c1ccco1)c1cccc2ccccc12	254277	AAFHRYKKOOLMBX-GZTJUZNOSA-N	264.284	3.197	50	40	CGGB	
CS(=O)(=O)/C(C#N)=C\c1cc(-c2cccs2)cs1	58174842	RIVAMUZCXHLEKL-WDZFZDKYSA-N	295.410	3.386	50	40	CGGB	
C[C@@H](NC(=O)CCl)c1ccc(OC(F)(F)F)cc1	68583582	QLZKQLKMOXKABO-SSDOTTSWSA-N	281.661	3.001	50	40	CGGB	in-vitro
Cc1cc(Cl)ccc1C[C@H](Br)C(=O)O	76447073	SDOYMENICGJIRJ-VIFPVBQESA-N	277.545	3.039	50	40	CGGB	
C=CCOc1cc([N+](=O)[O-])ccc1CBr	96024906	XCILLXLVEOURRF-UHFFFAOYSA-N	272.098	3.055	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(N)=S)c2ccccc12	54726	PSWPAWHXRQPIGW-DHZHZOJOSA-N	268.341	3.041	50	40	CGGB	
CCOC(=O)c1ccc([C@@H](C)Br)cc1	39021917	AVJAOMHZFBMMIY-MRVPVSSYSA-N	257.127	3.319	50	40	CGGB	
O=C(Cc1cccs1)NN=C1CCCCCC1	564384	DCHSRXNTSDKNHQ-UHFFFAOYSA-N	250.367	3.117	50	40	CGGB	
CC(C)(C)CCCC(=O)NNc1ccc(F)cc1	103429375	DMYJGMDXHLJEMT-UHFFFAOYSA-N	252.333	3.485	50	40	CGGB	
O=C(NCc1ccco1)c1ccc(CBr)cc1	3407981	AQDSXTLFNNROFU-UHFFFAOYSA-N	294.148	3.105	50	40	CGGB	
Cc1cc(/C=C(\C#N)C(=O)NC2CC2)c(C)n1C1CCCC1	409203592	YCFQNWQSNHCEAN-XNTDXEJSSA-N	297.402	3.406	50	40	CGGB	
O=C(NN=C1CCCC1)c1cc(Cl)cc(Cl)c1O	4705043	NIPXLHWMDHAKQP-UHFFFAOYSA-N	287.146	3.359	50	40	CGGB	
FC(F)(F)[C@@H](I)C(F)(F)Cl	64370164	JVUBRRRXPHGLMP-SFOWXEAESA-N	294.388	3.184	50	40	CGGB	
O=C(CCl)Nc1nnc(-c2ccccc2Cl)s1	7318952	FSCWESREPVPJGX-UHFFFAOYSA-N	288.159	3.036	50	40	CGGB	
Cc1nn(-c2ccccc2)c(C)c1C(=O)CBr	40227638	OUOZDRGJMWGIIF-UHFFFAOYSA-N	293.164	3.067	50	40	CGGB	
CCOc1cc(CBr)cc(OCC)c1	96125951	HSTNPLPOTDVPQS-UHFFFAOYSA-N	259.143	3.379	50	40	CGGB	
Cc1ccc2n1-c1ccccc1CN1C[C@H](CCl)O[C@@H]21	260746707	VNRCBDJWGOKSME-BBRMVZONSA-N	288.778	3.238	50	40	CGGB	
CCN(CC)CCSSCCN(CC)CC	1607310	MNAQQAGUKWXGLG-UHFFFAOYSA-N	264.504	3.051	50	40	CGGB	in-vitro
CC/C(=N\NC(=O)c1cccnc1)c1ccc(Cl)cc1	5163204	FNSTWEIPRAPFDZ-NBVRZTHBSA-N	287.750	3.279	50	40	CGGB	
NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1	551555	JCVKRLHFTXMDKC-UHFFFAOYSA-N	285.734	3.092	50	40	CGGB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)COc2ccccc2)C1	100031276	AFYBTUCIUBFKPD-QFPXGYFVSA-N	298.386	3.470	50	40	CGGB	
O=C(NNc1ccccc1[N+](=O)[O-])c1cccc(Cl)c1	9337685	JMOCVMBITHRSHL-UHFFFAOYSA-N	291.694	3.005	50	40	CGGB	
C[C@H](Br)C(=O)c1ccccc1Br	96300980	VGHMZCFWXKPMMX-LURJTMIESA-N	291.970	3.415	50	40	CGGB	
CNC(=O)/C(C#N)=C/c1ccc(-c2cccc(Cl)c2)o1	549917	BBEPSUQNGJXXAF-DHZHZOJOSA-N	286.718	3.253	50	40	CGGB	
CCCCC(=O)N/N=C/c1cccc2ccccc12	1704787	LUDRLTDUBJLMFY-SFQUDFHCSA-N	254.333	3.480	50	40	CGGB	
C/C(=N\NC(=O)C1CCCCC1)[C@@H]1C[C@@H]2CC[C@@H]1C2	102384927	XMHDXPAASTZEML-RVNRQKHVSA-N	262.397	3.495	50	40	CGGB	
CCOC(=O)NN=C1CCC(c2ccccc2)CC1	4948154	XWHMPFMCSPRJQF-UHFFFAOYSA-N	260.337	3.446	50	40	CGGB	
CCCC/C(C)=N/NC(=O)c1ccc(Cl)cc1O	16991498	CUKKVOMTGTZVJW-OQLLNIDSSA-N	268.744	3.342	50	40	CGGB	
CC[C@H](C)Oc1ccc2ccccc2c1/C=N/NC(C)=O	409012361	JLMRMVZSPLSCTC-HWQJWEFDSA-N	284.359	3.487	50	40	CGGB	
Cc1ccccc1[C@H]1C(C#N)=C(N)Oc2n[nH]c(C(C)C)c21	5130061	IKUYMQFIRXMZSL-ZDUSSCGKSA-N	294.358	3.060	50	40	CGGB	
COc1ccc(CCCCI)cc1	1726125	GDXQOJQCDWXWKG-UHFFFAOYSA-N	290.144	3.453	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1nc2c(F)cccc2s1	20132173	ZNSIXKVYRYRGRS-RXMQYKEDSA-N	258.705	3.001	50	40	CGGB	
Cc1nnc(Sc2ccc(C=C(C#N)C#N)o2)s1	72328153	PGRCKECBVMSSCO-UHFFFAOYSA-N	274.330	3.021	50	40	CGGB	
O=C(CSCCc1ccccc1)N/N=C/c1ccccc1	408728219	WYGNZIZUXRHGJI-QGOAFFKASA-N	298.411	3.113	50	40	CGGB	
Cc1oc(-c2cccc([N+](=O)[O-])c2)nc1CCl	39321055	BYHUSLNOUZIOSU-UHFFFAOYSA-N	252.657	3.297	50	40	CGGB	
CC1=CCCC(C)(C)[C@H]1CC/C(C)=N/NC(N)=O	5031535	XZDSTFGWDLXECL-JASJWYONSA-N	251.374	3.193	50	40	CGGB	
C[C@@H](I)OC(=O)OC1CCCCC1	21992480	WRBLBPRJIBIRBP-ZETCQYMHSA-N	298.120	3.253	50	40	CGGB	
Cc1ccc(C)n1NC(=O)/C(C#N)=C\c1cccc(Cl)c1	409381667	ILIFOGOFLVEDJB-ZSOIEALJSA-N	299.761	3.436	50	40	CGGB	
N#C/C(=C/c1ccc(Cl)cc1)C(=O)Nc1nccs1	33410173	KUHXBIVGQDHTMW-YFHOEESVSA-N	289.747	3.342	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C\C1=CC[C@H]2C[C@H]1C2(C)C	255961469	HVHLNAGGFVPXFB-ALFIIOSZSA-N	264.369	3.489	50	40	CGGB	
C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1ccc(F)cc1	100172152	ARKQPFCUHVXHMV-SUBNYSPWSA-N	274.339	3.102	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@H]2CC[C@H]1C2)c1ccc(Cl)cc1	106269955	UMQZHWOILATFLS-FBAGKHPPSA-N	276.767	3.492	50	40	CGGB	
O=C(CCl)N1[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21	108511203	ICPONQHEZXXYOA-LPWJVIDDSA-N	255.789	3.185	50	40	CGGB	
Cc1n[nH]c(C)c1/C=C(\C#N)C(=O)c1c[nH]c2ccccc12	96179242	FRTGSBCYTVXQGZ-KPKJPENVSA-N	290.326	3.298	50	40	CGGB	
Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccco1	7157774	QGNNBMAZIWVQKS-UKTHLTGXSA-N	266.300	3.442	50	40	CGGB	
CC(C)N(Cc1c(F)cccc1Cl)C(=O)CCl	32123523	GHNPXTVHGNWGJR-UHFFFAOYSA-N	278.154	3.455	50	40	CGGB	
O=C(Cl)c1c[nH]c2ccc(Br)cc12	197076007	XYTKCQJODQCFLV-UHFFFAOYSA-N	258.502	3.309	50	40	CGGB	
C/C(=N/NC(=O)c1ccncc1)c1ccc2ccccc2c1	254715	GLPYSGDNAWRROU-MOSHPQCFSA-N	289.338	3.389	50	40	CGGB	
N#C/C(=C/c1ccccc1F)C(=O)NCc1ccccc1	12959996	FAAFIIAQAFCLDG-GDNBJRDFSA-N	280.302	3.049	50	40	CGGB	
COc1ccc(C(=O)N/N=C\c2ccccc2Cl)cc1	5329220	CHCYJLMSPVCDNC-YVLHZVERSA-N	288.734	3.113	50	40	CGGB	
CCOC(=O)/C=C/c1ccc(CBr)cc1	21299713	ZIRVAUOPXCOSFU-BQYQJAHWSA-N	269.138	3.158	50	40	CGGB	in-vitro
C[C@H](Cl)CN(C[C@@H](C)Cl)C(=O)c1ccccc1	1763102	XXZOIPFSVQPCBI-PHIMTYICSA-N	274.191	3.383	50	40	CGGB	
C/C(=N\NC(=O)C1CCCCC1)[C@@H]1C[C@H]2CC[C@H]1C2	107912508	XMHDXPAASTZEML-QPVYERGISA-N	262.397	3.495	50	40	CGGB	
O=C1C(Cl)=C(Cl)C(=O)C2=C1C[C@H](Cl)[C@@H](Cl)C2	1706968	OJNHEOPOUOUGAA-WDSKDSINSA-N	299.968	3.133	50	40	CGGB	
Cc1ccccc1C(=O)N/N=C/c1cc(Cl)ccc1O	6959328	CLJBGYDVUISECX-RQZCQDPDSA-N	288.734	3.118	50	40	CGGB	
O=C(N/N=C1/C[C@@H]2CC[C@@H]1C2)c1c[nH]c2ccccc12	102230994	ZMAOCMUFHLKPEH-VHTNCOBCSA-N	267.332	3.074	50	40	CGGB	
COc1ccc(-c2ccc(C(=O)Cl)o2)cc1[N+](=O)[O-]	8729308	WMBDHEQPIORMFH-UHFFFAOYSA-N	281.651	3.242	50	40	CGGB	
O=C(CCCCl)Nc1ccc(F)c(Cl)c1	6329949	QEWIOGZWDJWZDB-UHFFFAOYSA-N	250.100	3.437	50	40	CGGB	
COc1ccc(/C(C)=N/NC(=O)CCc2ccccc2)cc1	4587758	BIXNUJWHXNATDM-XMHGGMMESA-N	296.370	3.168	50	40	CGGB	biogenic
O=S1(=O)c2cccc3cccc(c23)N1CCCCCl	2577975	IZUXFKOQISEJBA-UHFFFAOYSA-N	295.791	3.368	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)[C@@H]2[C@H]3CCCC[C@@]32C)cc1	100179798	MZHFINMCAOYROK-WVRRQVMNSA-N	270.376	3.271	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1[C@H]2CCCC[C@]21C)c1cccs1	101754497	VZCUVFYTBJAADC-CLDKLWSZSA-N	276.405	3.415	50	40	CGGB	
N#C/C(=C/c1ccc([N+](=O)[O-])o1)c1nc2ccc(F)cc2[nH]1	408567008	JXEPAGXDGVQUTM-YVMONPNESA-N	298.233	3.267	50	40	CGGB	
C/C(=N\NC(=O)CSc1ccccc1)c1cccs1	408856749	DPDUKMASQOTLBZ-RVDMUPIBSA-N	290.413	3.381	50	40	CGGB	
COc1ccc(Cl)cc1C(=O)N/N=C1/C[C@H]2C=CC[C@@H]12	5918008	AJTLTNMJTDGQJG-KEOFEVCWSA-N	290.750	3.030	50	40	CGGB	
O=C(Cl)[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1	45952622	DNBYYJRTNMXZDL-ZCFIWIBFSA-N	292.549	3.112	50	40	CGGB	
N#Cc1ccc(OC[C@H](Br)C(F)(F)F)cc1	82863598	CTMMZPXTPUTNLL-VIFPVBQESA-N	294.070	3.263	50	40	CGGB	
N#C/C(=C\C=C\c1ccccc1)C(=O)NCc1ccccc1	4723213	RUZVBNIIMZBGQA-NTIJCTKGSA-N	288.350	3.466	50	40	CGGB	
O=C1OC(=O)c2ccccc2/C1=C\Nc1ccccc1Cl	103271414	ORXHFNCXXGUMNN-FMIVXFBMSA-N	299.713	3.490	50	40	CGGB	
C=CCSC1=C(C#N)[C@@H](c2sccc2C)CC(=O)N1	2186103	GXNANADANIBCLD-JTQLQIEISA-N	290.413	3.314	50	40	CGGB	
CCSC1=C(C#N)[C@@H](c2ccccc2C)CC(=O)N1	9015060	WDGFOVRMNXEAMU-GFCCVEGCSA-N	272.373	3.087	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1nc2c(F)cccc2s1	20132176	ZNSIXKVYRYRGRS-YFKPBYRVSA-N	258.705	3.001	50	40	CGGB	
CCc1ccc(NC(=O)/C(C#N)=C/c2ccc[nH]2)cc1	6709128	PFYSLAUKZHDXFH-JLHYYAGUSA-N	265.316	3.123	50	40	CGGB	
Cc1cccc(NC(=O)NNc2ccc(F)cc2)c1	8777317	DSNXEJIXMXWICE-UHFFFAOYSA-N	259.284	3.283	50	40	CGGB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)N/N=C\c1ccccc1O)C2	100261340	SFGRYJPIYZKPJI-YZMREKQHSA-N	298.386	3.225	50	40	CGGB	
C=CCOc1ccc(/C=N/NC(=O)c2cccs2)cc1	2750790	GRCWFTVBDVARMC-LFIBNONCSA-N	286.356	3.077	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)[C@H]2C[C@@H]2c2ccccc2)s1	5342894	CEPUGCPSSYIKGY-BIJYSIMDSA-N	284.384	3.310	50	40	CGGB	
Cc1ccc(N2C(=O)c3ccc(C(=O)Cl)cc3C2=O)cc1	34925442	VCXUCGXULQWROW-UHFFFAOYSA-N	299.713	3.175	50	40	CGGB	
O=C(O)[C@H](Cl)Cc1cc(Cl)ccc1Cl	36205919	OJKJXJLMTGAREX-MRVPVSSYSA-N	253.512	3.228	50	40	CGGB	
NNC(=O)/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1	226257961	VDWZEQATKLTBHZ-FNORWQNLSA-N	297.141	3.257	50	40	CGGB	
O=C(CCBr)c1c[nH]c2ccc(F)cc12	199769059	DLDZSOZYEOIETN-UHFFFAOYSA-N	270.101	3.275	50	40	CGGB	
O=C(O)c1ccc(Br)c(CBr)c1	98210788	BANWDOQGUBOGDT-UHFFFAOYSA-N	293.942	3.042	50	40	CGGB	
O=C(O)[C@H](Cl)[C@H](Cl)c1ccc(Cl)cc1	1598661	IZQGWVGGXUBNCP-HTQZYQBOSA-N	253.512	3.312	50	40	CGGB	
O=C(N/N=C/c1ccc(F)cc1)c1cc2sccc2[nH]1	4966878	LIGWKZGLBVXNAY-LZYBPNLTSA-N	287.319	3.132	50	40	CGGB	
COc1c(F)ccc(CBr)c1Cl	35605848	DNWAPSAQJAZPMI-UHFFFAOYSA-N	253.498	3.383	50	40	CGGB	in-vitro
Cc1occc1C(=O)N/N=C/[C@@H](C)c1ccccc1	5537213	RCXPNPUHSOWFJT-HPUUJOOBSA-N	256.305	3.107	50	40	CGGB	
N#Cc1cc(C(=O)CCCCBr)ccc1F	393762119	YCAJMFGEVOROAO-UHFFFAOYSA-N	284.128	3.445	50	40	CGGB	
CCOc1ccc(/C=N/NC(=O)Cc2ccc(C)cc2)cc1	516820	IXQAICNEKFJWDP-CPNJWEJPSA-N	296.370	3.087	50	40	CGGB	
CCOC(=O)/C(C#N)=C/Nc1c(C)cccc1Cl	100206115	JAVSOUDJADNXKO-CSKARUKUSA-N	264.712	3.031	50	40	CGGB	
Cc1c(C(=O)NN(C)C)oc2c1ccc1ccccc12	7965610	NDXHRCRPMUMMDW-UHFFFAOYSA-N	268.316	3.101	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1nc(-c2ccccc2)cs1	3276861	HZWSBFODOBIPRE-QMMMGPOBSA-N	266.753	3.376	50	40	CGGB	
CCOC(=O)C1=C(C)NC(SC)=C(C#N)[C@@H]1CC(C)C	100683300	PDRQSDQGSWLRJW-NSHDSACASA-N	294.420	3.187	50	40	CGGB	
CC(C)(C)CC(=O)NNC(=O)c1ccc(C(C)(C)C)cc1	12783755	JLHKHGZEQNTUIC-UHFFFAOYSA-N	290.407	3.181	50	40	CGGB	
COc1cc(OC)c(OC)cc1/C=C(\C#N)c1ccccn1	5128550	UJQKRNFUUNRLHF-MDWZMJQESA-N	296.326	3.172	50	40	CGGB	
C[C@@H](/C=N/NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1	5527715	KOKPNDUDCSDUMP-OOIIIRTPSA-N	297.314	3.114	50	40	CGGB	
O=C(N/N=C\c1ccccc1)c1ccccc1C(F)(F)F	408771587	JLRIWSJRTZWUOR-GRSHGNNSSA-N	292.260	3.469	50	40	CGGB	
O=C(CCCCl)Nc1nc2c(F)cccc2s1	20133660	BNKYFDSHUPNGKT-UHFFFAOYSA-N	272.732	3.393	50	40	CGGB	
COc1ccc(N(C(=O)CCl)[C@@H](C)C2CC2)cc1	535190	DSZHPAUJRYVSGC-JTQLQIEISA-N	267.756	3.066	50	40	CGGB	
O=C(NN=C1CCCCCCC1)c1ccc(O)cc1	6321908	ODXWYWNCRMNCOL-UHFFFAOYSA-N	260.337	3.222	50	40	CGGB	
CC1=CC(=C(C#N)C#N)C=C(C)N1Cc1ccco1	1463387	LHSZHKQHKSPRPJ-UHFFFAOYSA-N	251.289	3.247	50	40	CGGB	
O=C(COc1ccc(Cl)cc1)N/N=C/[C@@H]1CC=CCC1	5944984	QXFGMNIFKWPCFD-YXHQGMJNSA-N	292.766	3.177	50	40	CGGB	
CC(C)C(=O)N/N=C\c1ccc(OCc2ccccc2)cc1	33305534	VFTJXUCVAZTHIS-UNOMPAQXSA-N	296.370	3.372	50	40	CGGB	
BrCCc1ncc(-c2cccs2)o1	85390914	WYKLBYZVGSOQSR-UHFFFAOYSA-N	258.140	3.341	50	40	CGGB	
O=C(CCl)Nc1cccc(OCc2ccccc2)c1	32122060	WUOSCOWZKWFVOS-UHFFFAOYSA-N	275.735	3.443	50	40	CGGB	
CC(C)Oc1c(F)c(F)c(C(=O)Cl)c(F)c1F	6884105	ILDTWTHHMRQPSS-UHFFFAOYSA-N	270.609	3.409	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1Cl)c1ccccc1	4749704	WOSZCCJGJOVXBG-GZTJUZNOSA-N	272.735	3.494	50	40	CGGB	
CCO[Si](C)(CC[C@@H]1CC[C@H]2O[C@@H]2C1)OCC	196743635	ASGKDLGXPOIMTM-YNEHKIRRSA-N	258.434	3.089	50	40	CGGB	
COc1ccc2cc(C(=O)CBr)oc2c1	199751991	VNRUABMCQRFWPN-UHFFFAOYSA-N	269.094	3.019	50	40	CGGB	
CCN(c1ccc(NC(=O)CCl)cc1)C(C)C	3289259	NPVGLFALEPXKBD-UHFFFAOYSA-N	254.761	3.099	50	40	CGGB	in-vitro
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N/N=C\c1ccccc1O)C2	100261336	SFGRYJPIYZKPJI-NRYNROEHSA-N	298.386	3.225	50	40	CGGB	
O=C(Cl)c1cnc(-c2ccccc2)nc1Cl	2023840	LWONGZCINVIIMM-UHFFFAOYSA-N	253.088	3.176	50	40	CGGB	
O=C(Cl)C[C@@H](C(=O)Cl)c1ccccc1Cl	100687965	VHEVLETXZDYESI-SSDOTTSWSA-N	265.523	3.345	50	40	CGGB	
O=S(=O)(CCCl)c1cc(Cl)ccc1Cl	3887705	KDNWXZYRURONRR-UHFFFAOYSA-N	273.568	3.006	50	40	CGGB	
O=C(N/N=C1/C[C@@H]2C=CC[C@@H]12)c1ccc(Cl)cc1	6332126	RWSGAHNTQKGQJM-ZUZJPYFPSA-N	260.724	3.022	50	40	CGGB	
CCCSC1=C(C#N)[C@@H](c2ccccc2C)CC(=O)N1	9331700	AQHCSLANXVLCRN-CYBMUJFWSA-N	286.400	3.477	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)o1	408787514	BDAWQMSBKQJXEY-FMIVXFBMSA-N	282.299	3.142	50	40	CGGB	
Cc1nc(-c2ccc3c(c2)CCO3)sc1C(=O)Cl	2243862	RVSZVNBHVILSTQ-UHFFFAOYSA-N	279.748	3.432	50	40	CGGB	
COc1ccc(C(=O)N/N=C(\C)Cc2ccccc2)cc1	13950770	UCEFPGFRTWLTGF-QGOAFFKASA-N	282.343	3.044	50	40	CGGB	
C[C@H](Cl)C(=O)c1ccc(Br)cc1F	238423227	KYQHJXWXFDAAIK-YFKPBYRVSA-N	265.509	3.398	50	40	CGGB	
C[C@@H](NC(=O)NCCCl)c1cccc2ccccc12	1627440	RKFAWRIEXWONKF-LLVKDONJSA-N	276.767	3.439	50	40	CGGB	
Cc1cccc(N[C@H](C)C(=O)NN=C2CCCC[C@H]2C)c1	5798981	UCOAVJFIZHWFLQ-ZIAGYGMSSA-N	287.407	3.478	50	40	CGGB	
CC/C(=N\NC(=O)C1CCCCC1)c1ccccc1O	5727575	PLFZDDUEBMQDRD-SAPNQHFASA-N	274.364	3.203	50	40	CGGB	
O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1ccco1	231243	WBVZPRIDFPSZLC-CAOOACKPSA-N	282.221	3.062	50	40	CGGB	
Cc1cc(C)cc(O[C@@H](C)C(=O)N/N=C\CC(C)C)c1	11582376	SBKBUULMXGOCAV-CGWJPAAUSA-N	276.380	3.219	50	40	CGGB	
CCC(CC)=NNC(=O)c1cc(C)nc2ccccc12	5754203	TZYJNVBITCMURP-UHFFFAOYSA-N	269.348	3.449	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@@H]2CC[C@@H]1C2)c1c[nH]c2ccccc12	101678929	MPCFNUBUCZFVAW-QFHGABIRSA-N	281.359	3.320	50	40	CGGB	
Cc1ccccc1C(=O)N/N=C/c1ccc(Cl)cc1	499172	OMDLDYYSSKGVHK-LICLKQGHSA-N	272.735	3.412	50	40	CGGB	
COc1cc(-c2noc(CCl)n2)ccc1OC(F)F	4205420	ZKOVEAHABYHMSB-UHFFFAOYSA-N	290.653	3.085	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1Cl)c1ccco1	4550480	SOLHBSHAJNHACG-OQLLNIDSSA-N	262.696	3.087	50	40	CGGB	
NNC(=O)CCc1ccc(-c2ccc(Cl)c(Cl)c2)o1	216924745	SJDAJKCNJROLTM-UHFFFAOYSA-N	299.157	3.176	50	40	CGGB	
CC(C)(C)c1ccc(OCC(=O)NN=C2CCCC2)cc1	5119658	SRSPGUDLAPVWSK-UHFFFAOYSA-N	288.391	3.409	50	40	CGGB	
C[C@@H](Cl)C(=O)c1ccc(OC(F)(F)F)cc1	308953638	WDRINJFJBHGDEZ-ZCFIWIBFSA-N	252.619	3.395	50	40	CGGB	
CCOP(=O)(OCC)/C(C#N)=C1\CCCCCN1C	2453794	SBBUHNYEYVBZNH-OUKQBFOZSA-N	286.312	3.493	50	40	CGGB	
N#C/C(=C/c1cccs1)C(=O)Nc1ccc(F)cc1	48579	YTAQRFRKEHKBIH-NTMALXAHSA-N	272.304	3.433	50	40	CGGB	
COc1ccccc1/C=C/C=N/NC(=O)OC(C)(C)C	6674843	XUHBYHRPECWCAX-YIYNZMMQSA-N	276.336	3.219	50	40	CGGB	
O=C(N/N=C1/C[C@H]2CC[C@H]1C2)c1cc2ccccc2cc1O	103044328	GUXLIZBICPCSSH-SGSZWEGVSA-N	294.354	3.451	50	40	CGGB	
CCCCNC(=O)/C(C#N)=C\c1ccc(Cl)cc1	97990648	RKWBGMRXNAPQTN-XFXZXTDPSA-N	262.740	3.163	50	40	CGGB	
CO[C@H](C(=O)N/N=C(\C)Cc1ccccc1)c1ccccc1	20248454	JYLOZELAROTYSE-WFVLPUPGSA-N	296.370	3.109	50	40	CGGB	
Cc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)o1	408542571	MFWHXCLQYTWLRU-JYRVWZFOSA-N	253.257	3.350	50	40	CGGB	
O=C1CC(c2ccc(OCC3CCCC3)cc2)CC(=O)O1	217801985	UUSVMTQNALSRCH-UHFFFAOYSA-N	288.343	3.203	50	40	CGGB	
C[C@@H](NC(=O)/C(C#N)=C/c1cccc(O)c1)c1ccccc1	7157171	JDWWSHJJDWIUCU-BVTUPMQUSA-N	292.338	3.177	50	40	CGGB	
Cc1c(Br)ccc(NC(=O)CCl)c1C	559399	FRKOKYYNDULERS-UHFFFAOYSA-N	276.561	3.243	50	40	CGGB	
COc1cc2c(cc1OC)C(CCl)=NC(C)(C)C2	194306	IYCYIPOZYAWIHM-UHFFFAOYSA-N	267.756	3.066	50	40	CGGB	
CC1=CC2=C(C#N)C(=O)O[C@]2(C)[C@@H](c2ccccc2)C1	1609361	BWPCOPALCNZLRA-RHSMWYFYSA-N	265.312	3.256	50	40	CGGB	
COc1cc(CCl)c(CCl)c(OC)c1OC	1715807	ZDWNSGRTEFVWID-UHFFFAOYSA-N	265.136	3.190	50	40	CGGB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccco2)c1	28356432	ADMKZJJZKLXKRJ-UKTHLTGXSA-N	266.300	3.442	50	40	CGGB	
CCCn1c(NC(C)=C(C#N)C#N)nc2ccccc21	6657423	YZEDIQJZUBOFBC-UHFFFAOYSA-N	265.320	3.179	50	40	CGGB	
N#C/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1	40889194	CRPRSFRNTCTPAK-LCYFTJDESA-N	293.282	3.140	50	40	CGGB	
CC(=O)C1=C(C)OC(N)=C(C#N)[C@H]1c1cccc(Cl)c1	242292	VUIUOUDJXXGYET-CQSZACIVSA-N	288.734	3.011	50	40	CGGB	
Cc1cccc(/C=N/NC(=O)c2c[nH]c3ccccc23)c1	5418220	FAVVYUJTAZELQR-VXLYETTFSA-N	277.327	3.240	50	40	CGGB	
N#C/C(=C\c1ccco1)C(=O)Nc1cccc(Cl)c1	5756976	OMVOBIFUCWHCEN-JXMROGBWSA-N	272.691	3.479	50	40	CGGB	
O=C(NCCCl)Nc1ccc2c3c(cccc13)CC2	1709814	PRSFQUNLUKUNEF-UHFFFAOYSA-N	274.751	3.299	50	40	CGGB	
C[C@@H](Br)c1cncc(Br)c1	96510312	VPZNNRSSDYCQGY-RXMQYKEDSA-N	264.948	3.300	50	40	CGGB	
N#CSCC(=O)c1cc2c(ccc3ccccc32)oc1=O	3204684	LYFZUIVQFKLNOS-UHFFFAOYSA-N	295.319	3.343	50	40	CGGB	
Cc1ccc(CC(=O)N/N=C/c2cccc(Cl)c2)cc1	512114	WXRKPZYFHJRFBT-WOJGMQOQSA-N	286.762	3.341	50	40	CGGB	
Fc1cc(C(F)(F)F)c(CBr)c(F)n1	675050652	NZFLPNXHRQQRJD-UHFFFAOYSA-N	276.002	3.274	50	40	CGGB	
CCCOc1ccc(-c2nc(CCl)no2)cc1OC	20284428	QPQAGPKRDBBALD-UHFFFAOYSA-N	282.727	3.273	50	40	CGGB	
N#CC1(P(=O)(c2ccccc2)c2ccccc2)CC1	535106	VNUFCYOYGTWYIQ-UHFFFAOYSA-N	267.268	3.057	50	40	CGGB	
COc1cc(/C=C(/C#N)c2ccccc2)cc([N+](=O)[O-])c1O	34888025	YFBVFEIGKQOWGP-QPEQYQDCSA-N	296.282	3.373	50	40	CGGB	
CC(C)(C)OC(=O)NNCc1ccccc1C(F)(F)F	97758948	NOWXIPSVXDOLOA-UHFFFAOYSA-N	290.285	3.235	50	40	CGGB	
CCCCCCCC(=O)N/N=C/c1ccccc1O	2676160	SNQXMEKZMCANAA-FOWTUZBSSA-N	262.353	3.203	50	40	CGGB	
O=C(N/N=C/c1ccc(-c2ccc(F)cc2)o1)c1ccco1	409034688	QSVZUDUHGIBWEA-VCHYOVAHSA-N	298.273	3.443	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C\c1ccc(N2CCOCC2)cc1	39486023	BKRKDTMNVVQULF-QINSGFPZSA-N	298.386	3.045	50	40	CGGB	
N#C/C(=C/[C@H]1CC=CCC1)c1nc(=O)c2ccccc2[nH]1	5814159	ORBSWSYAZWVCCK-IXJPEXDMSA-N	277.327	3.186	50	40	CGGB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)c1ccccn1)C2	5296082	LRSWUXKDZHBMOT-KRQNKWHASA-N	271.364	3.014	50	40	CGGB	
COc1cc(OC)cc(C(=O)CCCCCl)c1	575358108	BQSAYJAFHMFDAE-UHFFFAOYSA-N	256.729	3.296	50	40	CGGB	
CCC/C(=N\NC(=O)c1ccc(N)cc1)c1ccccc1	4892885	QSZSERVNOWQRIA-KNTRCKAVSA-N	281.359	3.203	50	40	CGGB	
COc1ccccc1/C=N\NC(=O)c1cc2ccccc2o1	83319760	MMWGTAPURFESQO-WQRHYEAKSA-N	294.310	3.205	50	40	CGGB	
Cc1cc(C)c(/C=N/NC(=O)OC(C)(C)C)c(C)c1	3574749	IKYNEGYSPGJHDR-CXUHLZMHSA-N	262.353	3.470	50	40	CGGB	
O=C(N/N=C/c1ccc2c(c1)CCC2)Nc1ccccc1	6603108	GLUJJLUPUXEWFW-LDADJPATSA-N	279.343	3.331	50	40	CGGB	
O=C(Br)c1cccc(CBr)c1	14628433	XOYQEZDPRIPCSS-UHFFFAOYSA-N	277.943	3.117	50	40	CGGB	
Cc1cc(C(=O)N/N=C/c2ccc(C)o2)c2ccccc2n1	4871954	ZWCUWEJDYDJEHB-VCHYOVAHSA-N	293.326	3.209	50	40	CGGB	
Cc1cc(C(=O)N/N=C2\CCC[C@@H](C)C2)ccc1[N+](=O)[O-]	17022204	OJBDLPIQEGYRBC-OIRDJALBSA-N	289.335	3.199	50	40	CGGB	
Fc1cccc(CO[C@H](CCl)CBr)c1	110748193	HXWJOFQNNIYDDB-JTQLQIEISA-N	281.552	3.345	50	40	CGGB	
CCCOc1ccc(C(=O)N/N=C/c2ccccc2)cc1	20197475	DATKPWNIXDPFHQ-QGOAFFKASA-N	282.343	3.239	50	40	CGGB	
CCCCSC1=C(C#N)[C@@H](c2ccco2)CC(=O)N1	409124960	COWACQGBNZCVAM-JTQLQIEISA-N	276.361	3.152	50	40	CGGB	
N#C/C(C(N)=S)=C(\C(=O)c1ccccc1)c1ccccc1	85366012	QLQXTPDAPHHMFV-CCEZHUSRSA-N	292.363	3.133	50	40	CGGB	
CC(/C=C/c1ccco1)=N\NC(=O)c1ccccc1[N+](=O)[O-]	5370456	VUOCUIDAHXJELB-CEKJNPHKSA-N	299.286	3.007	50	40	CGGB	
C[C@@H]1C[C@@H](C)CN(c2ccccc2NC(=O)CCl)C1	8701862	AUZKLXXUJVNMAX-VXGBXAGGSA-N	280.799	3.346	50	40	CGGB	
N#C/C(=C\c1ccncc1)C(=O)Nc1cccc(Cl)c1	2782964	SMBPFFQBQZHTCT-XYOKQWHBSA-N	283.718	3.281	50	40	CGGB	
CCCCCCNC(=O)/C(C#N)=C/c1ccc(C)o1	2744206	FBGDLWNYFBVYEB-JLHYYAGUSA-N	260.337	3.192	50	40	CGGB	
C/C(C=O)=C\c1cc(Br)cc(Cl)c1O	5612441	BCWSXJMYOGLXOZ-QHHAFSJGSA-N	275.529	3.410	50	40	CGGB	
CSC(SC)=C(C#N)S(=O)(=O)c1ccc(C)cc1	94751	OKCXLNYKQGLUMS-UHFFFAOYSA-N	299.442	3.187	50	40	CGGB	
CC(C)C(=O)NN(C(=O)c1cccs1)c1ccccc1	240995	OJCPJDWROZZBJH-UHFFFAOYSA-N	288.372	3.082	50	40	CGGB	
COc1cccc(C(=O)N/N=C/[C@H](C)c2ccccc2)c1	5527711	ROIXRQUMTWTZAJ-HTMJNSLASA-N	282.343	3.215	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)Nn2c(C)ccc2C)cc1	409380970	CMYUAPYFZJAFMC-YBEGLDIGSA-N	279.343	3.091	50	40	CGGB	
COc1ccccc1/C=N/NC(=O)Cc1ccc(C)c(C)c1	408567284	LJLDUOVQFOKSJD-XDHOZWIPSA-N	296.370	3.005	50	40	CGGB	
FC(F)(F)[C@@H](Br)COc1ccccc1	82863594	FDIOUKIAYCXOCC-QMMMGPOBSA-N	269.060	3.391	50	40	CGGB	
Cc1csc(/C(C#N)=C/c2cc(C#N)n(C)c2C)n1	10277312	YSCHBLHMIMAOQP-UUILKARUSA-N	268.345	3.034	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1[C@@H]2CCCC[C@@]21C)c1ccccc1	4526131	DKRWRDYTHLLZCM-USTGORJESA-N	270.376	3.353	50	40	CGGB	
O=C(O)c1ccc(-c2nc(CCl)cs2)cc1	22146847	MTFQTWYTXNKGAU-UHFFFAOYSA-N	253.710	3.247	50	40	CGGB	
COc1ccc2ncc(CBr)cc2c1	72226751	MTXAULOTVRWPSP-UHFFFAOYSA-N	252.111	3.138	50	40	CGGB	
N#C/C(=C/c1ccco1)S(=O)(=O)c1ccc(Cl)cc1	111984	QHFLJUWWOVLEGC-JYRVWZFOSA-N	293.731	3.271	50	40	CGGB	
COc1cc(NC(=O)CCCl)c2nccc(C)c2c1	1664028	KSOGFPVNQYDBPF-UHFFFAOYSA-N	278.739	3.119	50	40	CGGB	
COC(=O)[C@@H](Cl)c1cc(Br)ccc1F	50977771	ZEAZSMRFZFENHR-QMMMGPOBSA-N	281.508	3.041	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2cccs2)cc1Cl	59155821	DILLBQUXHZPPKC-OVCLIPMQSA-N	278.764	3.474	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2cc3c(s2)CCCC3)o1	3580738	REIYAJVNWHCPLQ-CXUHLZMHSA-N	288.372	3.292	50	40	CGGB	
CC[C@@H](C)Oc1ccccc1/C=N\NC(=O)c1ccco1	408605657	YMLCLUQCOJMCPJ-ZSAINHDTSA-N	286.331	3.221	50	40	CGGB	
ICc1cccc2cccnc12	33369617	RFYKJKSNQSDMNB-UHFFFAOYSA-N	269.085	3.170	50	40	CGGB	
COC(=O)c1ccc(-c2ccc(C=C(C#N)C#N)o2)c(C)c1	798720	YVFMZEFEDPKALS-UHFFFAOYSA-N	292.294	3.472	50	40	CGGB	
CN(C(=O)CCCl)c1nc(-c2ccccc2)cs1	4214739	QTWHSFMJYHENTM-UHFFFAOYSA-N	280.780	3.402	50	40	CGGB	
FC(F)(Br)[C@H](Cl)CCBr	2525253	JVPZSXBOASTUNH-GSVOUGTGSA-N	286.341	3.367	50	40	CGGB	
COc1cccc(/C=C(\C#N)C(=O)C(C)(C)C)c1OC	4681224	MWOAZVOZYDPWOR-FMIVXFBMSA-N	273.332	3.226	50	40	CGGB	
COc1cc(CBr)ccc1OCC(F)F	37756206	PCWAPBRRLSCSFX-UHFFFAOYSA-N	281.096	3.234	50	40	CGGB	
CO[Si](C)(CCc1ccc(CCl)cc1)OC	203780077	XTAQZMSEXOKVCH-UHFFFAOYSA-N	258.821	3.333	50	40	CGGB	
Cc1ccc(SCCC(=O)N/N=C/c2cccnc2)cc1	2629242	BRNQZHWFBOKILG-LDADJPATSA-N	299.399	3.023	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)c2ccccc2OC)cc1	5477246	QFSOFEUFUWKMRN-CPNJWEJPSA-N	296.370	3.412	50	40	CGGB	
N#C/C(=C\c1cc(F)ccc1F)C(=O)NC1CCCCC1	40139593	HIYCROPWUGVROK-XYOKQWHBSA-N	290.313	3.321	50	40	CGGB	
C[C@H]1CCc2sc(C(=O)N/N=C/c3ccncc3)cc2C1	3389180	RSGRIWPIZRNVBI-HPAYWCODSA-N	299.399	3.032	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(C)cc1C)c1cccs1	20194521	NDZFHPBQBZVWPL-GHRIWEEISA-N	286.400	3.448	50	40	CGGB	
CC(C)CCOCC1(c2nc(O)cc(CCl)n2)CC1	217795048	VJMJDGSRNCHUCF-UHFFFAOYSA-N	284.787	3.015	50	40	CGGB	
CC[C@H](C)n1c(CC2CCCCC2)ccc1C(=O)NN	226023953	DVPMMZFJBCIVGX-LBPRGKRZSA-N	277.412	3.185	50	40	CGGB	
O=C(Cc1ccccc1)N/N=C/c1ccc(Cl)s1	5682260	KYSXLVAUOUKGNI-OQLLNIDSSA-N	278.764	3.094	50	40	CGGB	
C/C(C=O)=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1	15417205	NLIXOTFDPDKSHX-JXMROGBWSA-N	257.245	3.457	50	40	CGGB	
C/C(=N/NC(=O)c1c[nH]c2ccccc12)c1ccccc1	13736772	RITHCQIHRAXIHH-UNOMPAQXSA-N	277.327	3.322	50	40	CGGB	
C[C@@]1(NC(=O)CCl)CCCC[C@@H]1c1ccc(O)cc1	4754074	XVFVGJLHEVSBNH-UKRRQHHQSA-N	281.783	3.164	50	40	CGGB	
CCc1ccc(NC(=O)/C(C#N)=C/c2cccnc2)cc1	5069754	XISKXUZGJCABOT-XNTDXEJSSA-N	277.327	3.190	50	40	CGGB	
COc1c(Cl)ccc(CBr)c1F	91252047	PSWKNVCWOPRAMU-UHFFFAOYSA-N	253.498	3.383	50	40	CGGB	in-vitro
O=C(Cl)c1cc(Cl)cc(Br)c1O	198648302	DKKXHIJXVWEVGN-UHFFFAOYSA-N	269.909	3.187	50	40	CGGB	
CCOc1cc(C2C(C#N)=C(C)NC(C)=C2C#N)ccc1O	19418538	LOSIZJGHSMFRGG-UHFFFAOYSA-N	295.342	3.073	50	40	CGGB	
CCO[C@@H](CBr)Cc1ccc(C)cc1	204740821	RCTKVRUZMTZYLW-GFCCVEGCSA-N	257.171	3.338	50	40	CGGB	
Cc1ccc(C)n1-c1ccc(NC(=O)CCl)cc1	8702873	DSYDBGNVOIADIC-UHFFFAOYSA-N	262.740	3.271	50	40	CGGB	
Cc1cc(O)ccc1N/C=C(/C#N)C(=O)C(C)(C)C	102645219	AANFUNSASZCEJI-LUAWRHEFSA-N	258.321	3.135	50	40	CGGB	
CC(C)[C@@H](Br)C(=O)N[C@H](C)c1ccccc1	19517150	OEYGLXRKCCFSKP-ZYHUDNBSSA-N	284.197	3.283	50	40	CGGB	in-vitro
Cc1ccc(NC(=O)/C(C#N)=C\c2cccnc2)cc1C	211427459	DRTSXPXIVKSMBO-DHDCSXOGSA-N	277.327	3.244	50	40	CGGB	
N#C/C(=C/c1ccccc1F)C(=O)Nc1ccccc1	40889193	UYHJLUWESLAZHC-RAXLEYEMSA-N	266.275	3.371	50	40	CGGB	
C/C(=N/NC(=O)c1cc(C)n[nH]1)c1cccc2ccccc12	16789624	OTTVRFGKJLWPDS-UNOMPAQXSA-N	292.342	3.025	50	40	CGGB	
N#C/C(=C/c1ccccc1)C(=O)Nc1ccccc1F	3245105	VHTDABNHAIJPLD-RAXLEYEMSA-N	266.275	3.371	50	40	CGGB	
CCCC/C(C)=N/NC(=O)c1ccc(C)c([N+](=O)[O-])c1	5950969	CALFVRPEADZURB-RVDMUPIBSA-N	277.324	3.199	50	40	CGGB	
CC(C)C(=O)N/N=C\c1ccc(Cl)c(Cl)c1	34869379	NPOVTNTXMMKFLK-NSIKDUERSA-N	259.136	3.100	50	40	CGGB	
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=N\NC(=O)Nc1ccccc1	16102428	GHSZOMSBJBQPFH-MNGFMBMJSA-N	299.374	3.189	50	40	CGGB	
ClCc1nnc2n1-c1ccc(Cl)cc1SC2	1613496	ZCEHQPCOWBPKIC-UHFFFAOYSA-N	272.160	3.265	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)o1	408792627	BLQNKSUKGZGCHT-UKTHLTGXSA-N	296.326	3.451	50	40	CGGB	
Cc1cc(C)n(C(=O)/C(C#N)=C/c2sccc2C)n1	408976983	HIVKQNHBYCPLRC-KPKJPENVSA-N	271.345	3.117	50	40	CGGB	
N#C/C(=C/c1c[nH]c2ccccc12)C(=O)NC1CCCC1	33721885	AFISNYKBCDONGR-XFXZXTDPSA-N	279.343	3.134	50	40	CGGB	
O=C(CBr)c1c[nH]c2cc(Cl)ccc12	36947437	HNKQHLMLBBXPIW-UHFFFAOYSA-N	272.529	3.399	50	40	CGGB	
N#C/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)c1ccccc1	8653301	SQILKTKOZNNYMR-ZROIWOOFSA-N	278.267	3.385	50	40	CGGB	
ClC[C@@H]1CN(Cc2ccccc2)C[C@H]1CCl	100015922	KHKYBJCQIVAHGL-CHWSQXEVSA-N	258.192	3.212	50	40	CGGB	
CC(C)/C=N/NC(=O)COc1ccc(Cl)cc1Cl	4131170	SDEYQAZJNVXSMJ-GIDUJCDVSA-N	289.162	3.130	50	40	CGGB	
O=C(F)C(F)(F)C(F)(F)OC(Cl)(Cl)Cl	95917629	COMFOXDIXXQFNV-UHFFFAOYSA-N	281.391	3.055	50	40	CGGB	
O=C1c2ccccc2C(=O)N1[C@H](Cl)c1ccccc1	145298505	BBRARDGICGFFKU-ZDUSSCGKSA-N	271.703	3.220	50	40	CGGB	
C[C@@H](NC(=O)/C(C#N)=C/c1ccc(O)cc1)c1ccccc1	1450856	WLQHNXJUMARPTH-KWWJGWKXSA-N	292.338	3.177	50	40	CGGB	
Cc1nn(-c2nc3ccccc3s2)c(C)c1C(=O)Cl	57351337	SJBJWFRDYZVEFL-UHFFFAOYSA-N	291.763	3.478	50	40	CGGB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/NC(=O)CNc1ccccc1	102377653	OMLCIQZRORJXPA-RGRJMJLGSA-N	297.402	3.193	50	40	CGGB	
O=C(CCCCl)Nc1cccc(Br)c1	5671024	GHKCNIGXORDORM-UHFFFAOYSA-N	276.561	3.407	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)c2ccoc2C)c(OC)c1	7714351	AOGAXPZIJRSYQB-MDWZMJQESA-N	297.310	3.395	50	40	CGGB	
CCn1cc(/C=C(/C#N)C(=O)NC(C)C)c2ccccc21	408785369	YNVRTYFIFWXHHH-LCYFTJDESA-N	281.359	3.093	50	40	CGGB	
CC(C)Oc1ccc(/C=C(\C#N)C(=O)N2CCCC2)cc1	47081116	QCUVAERTTBTYIR-RVDMUPIBSA-N	284.359	3.003	50	40	CGGB	
CC(C)C[C@H]1C(C(C)C)=CC(C#N)=C(N)C1(C#N)C#N	95117456	PLPXAINRYMTVKC-AWEZNQCLSA-N	268.364	3.015	50	40	CGGB	
CCCn1c(CCl)nc2cc([N+](=O)[O-])ccc21	256054488	WNNYLBVWGUMYBC-UHFFFAOYSA-N	253.689	3.093	50	40	CGGB	
N#C/C(=C\c1ccncc1)C(=O)Nc1ccccc1Cl	7159133	GDCWSEFRMMPRPG-FMIVXFBMSA-N	283.718	3.281	50	40	CGGB	
CC(C)c1nc2cc(NC=C(C#N)C#N)ccc2o1	32080699	YXVVPIHKSZVMDM-UHFFFAOYSA-N	252.277	3.294	50	40	CGGB	
ClCc1nnc(-c2ccc(Br)s2)o1	4207317	KSHMYYGVWCHTTB-UHFFFAOYSA-N	279.546	3.299	50	40	CGGB	
Cn1cc(/C=C(\C#N)c2ccc3ccccc3n2)cn1	48579148	NWSIIFQOMXVAQI-RIYZIHGNSA-N	260.300	3.032	50	40	CGGB	
FC(F)(F)c1cc(-n2nnnc2CCl)ccc1Cl	36138818	ACJOVRIXXOCJCJ-UHFFFAOYSA-N	297.067	3.073	50	40	CGGB	
O=C(/C=C/c1ccccc1)NCCCCCBr	2599124	XPINIGARJYLULN-MDZDMXLPSA-N	296.208	3.381	50	40	CGGB	
CC(C)(C)OC(=O)Nc1cc(CBr)ccn1	26896408	TWFAMEOZPYPOIV-UHFFFAOYSA-N	287.157	3.324	50	40	CGGB	
COC(=O)c1ccccc1C(=O)CCCCBr	575362470	OQUHQQQCABNKMB-UHFFFAOYSA-N	299.164	3.221	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C/NCCc1c[nH]c2ccccc12	100004422	XUITWMKPRLPVGQ-SDNWHVSQSA-N	295.386	3.323	50	40	CGGB	
O=C(CCl)N1c2ccccc2S[C@@H]2C=CC=C[C@@H]21	157647	MJWFQSVXOXKRRF-CMPLNLGQSA-N	277.776	3.227	50	40	CGGB	
N#C/C(=C\c1ccc(C#N)cc1)C(=O)Nc1ccccc1F	573857	VSFBQIKZSYHGMB-NTEUORMPSA-N	291.285	3.243	50	40	CGGB	
Cc1c(C#N)c(NC(=O)CCl)n(CCC(C)C)c1C	6541988	XGJJJMVVBXYNNC-UHFFFAOYSA-N	281.787	3.200	50	40	CGGB	
O[C@@H](CBr)c1ccc(C(F)(F)F)cc1	22016939	LSGUJSAWIOISJK-QMMMGPOBSA-N	269.060	3.134	50	40	CGGB	
CSC1=C(C#N)[C@H](CC(C)C)C(C(C)=O)=C(C)N1	4102620	JMFTVZGFMYYZNU-NSHDSACASA-N	264.394	3.213	50	40	CGGB	
O=C(NC1CCC(Cl)CC1)OCc1ccccc1	79436589	PEXCJJKJLMPEOC-UHFFFAOYSA-N	267.756	3.463	50	40	CGGB	
CC[C@@H]1[C@@H]2c3ccccc3[C@@H]([C@@H]1CC)[C@H]1C(=O)OC(=O)[C@H]21	104258017	RJMSBHKPHAFXQK-VWWLQCLKSA-N	284.355	3.249	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)[C@]2(C)CC2(Cl)Cl)s1	2745661	GFXJUVRRMCXLLU-ZFGNZVLRSA-N	291.203	3.091	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1O)c1c[nH]c2ccccc12	4525216	LRMMGXPEVURYKY-YBFXNURJSA-N	293.326	3.028	50	40	CGGB	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccccn1	5521796	UWCPNZWVPRJYBT-FMIVXFBMSA-N	283.718	3.281	50	40	CGGB	
FC(F)Oc1cccc(-c2noc(CCl)n2)c1	72206797	ONHDDZWGXDGYSH-UHFFFAOYSA-N	260.627	3.077	50	40	CGGB	
CCOc1ccc2nc(NC(=O)[C@H](C)Cl)sc2c1	19269479	QXEBOJPSLLSKEE-ZETCQYMHSA-N	284.768	3.261	50	40	CGGB	
N#C/C(=C\c1cccs1)C(=O)Nc1ccccc1F	372568	IBDFEJDXLLUXEF-CSKARUKUSA-N	272.304	3.433	50	40	CGGB	
CCN(C(=O)CCl)c1nc(-c2ccccc2)cs1	874673	QKVZJTGLZOJAEE-UHFFFAOYSA-N	280.780	3.402	50	40	CGGB	
CC/C(C)=N\NC(=O)COc1ccc(Cl)cc1Cl	12572401	MTHASZXDDQMTER-NVNXTCNLSA-N	289.162	3.274	50	40	CGGB	
N#C/C=C1\n2c(nc3ccccc32)OC12CCCCC2	4892393	MKBLXMZDJGVPPR-ZSOIEALJSA-N	265.316	3.496	50	40	CGGB	
ClCc1nc(Cc2cccc(Br)c2)no1	36765602	BTWWUVQNYDHYIV-UHFFFAOYSA-N	287.544	3.162	50	40	CGGB	in-vitro
C/C(=N/NC(=O)c1ccoc1C)c1cc(C)sc1C	17007591	SOTKJVKHDSRJPV-DHDCSXOGSA-N	276.361	3.420	50	40	CGGB	
Cc1ccc(C(=O)N/N=C\c2ccc3c(c2)C[C@@H](C)O3)cc1	408710651	CESHAPHTFMXRMQ-LPXFMOJISA-N	294.354	3.082	50	40	CGGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C\c2ccc(O)cc2)cc1	96669441	LRLJHHJSEFVXIG-YBEGLDIGSA-N	299.351	3.039	50	40	CGGB	
Oc1ccccc1OC[C@@H](Br)C(F)(F)F	1083810975	GSSUGNVUVOHCKD-MRVPVSSYSA-N	285.059	3.097	50	40	CGGB	
Oc1ccccc1NC[C@@H](Br)C(F)(F)F	1083811847	YKMYNSYVFRYFMM-MRVPVSSYSA-N	284.075	3.130	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@@H](c2ccccc2F)C(C#N)=C(N)O1	551978	UTNZYWZPEDOVFK-CQSZACIVSA-N	297.333	3.457	50	40	CGGB	
CSc1ccc(/C=C(/C#N)C(=O)NC2CCCC2)cc1	32561940	HWIRQZKNPNBPBH-RAXLEYEMSA-N	286.400	3.374	50	40	CGGB	
ClCCCN1CCN(c2ccccc2Cl)CC1	1604907	PBAAKGAUXSCJAY-UHFFFAOYSA-N	273.207	3.091	50	40	CGGB	
CCOc1cccc(/C=N/NC(=O)c2ccccc2C)c1	9201558	BHNILWBSVXMIOB-LDADJPATSA-N	282.343	3.158	50	40	CGGB	
N#C/C(=C\Nc1ccc(C#N)cc1)C(=O)Nc1ccccc1	57413956	OESIVQRPMOUVGK-WYMLVPIESA-N	288.310	3.016	50	40	CGGB	
Fc1ccc(/C=N/Nc2nc(CCl)cs2)cc1	5274518	HWDVWLJZUPLFPW-MKMNVTDBSA-N	269.732	3.467	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2C)o1	408797011	QQCMNOBYBISUCF-UKTHLTGXSA-N	296.326	3.451	50	40	CGGB	
O=C(CCCl)Nc1ccc(Br)c(F)c1	83826429	HXMOGKALEYAWRO-UHFFFAOYSA-N	280.524	3.156	50	40	CGGB	
CC(=O)ON=C1C=CC(=C(C#N)c2ccccc2)C=C1	5664388	LCPOATCJCJOUDL-UHFFFAOYSA-N	264.284	3.009	50	40	CGGB	
[N-]=[N+]=NC[C@@H](CCl)OC(=O)Oc1ccccc1	22049394	OHCSXZSCVKBBEY-SECBINFHSA-N	255.661	3.120	50	40	CGGB	in-vitro
N#C/C(=C/c1ccc(F)cc1)S(=O)(=O)c1ccccc1	32077961	LZDUKMOYVURBSH-GDNBJRDFSA-N	287.315	3.164	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1[C@@H]2CCCC[C@]21C)c1cccs1	107875044	VZCUVFYTBJAADC-IBHPHRHUSA-N	276.405	3.415	50	40	CGGB	
Fc1cccc(CO[C@@H](CCl)CBr)c1	110748196	HXWJOFQNNIYDDB-SNVBAGLBSA-N	281.552	3.345	50	40	CGGB	
O=C1C[C@H](c2ccc(CCl)c(C(F)(F)F)c2)CCN1	199775915	MHWVDYZNNYIBKS-SECBINFHSA-N	291.700	3.438	50	40	CGGB	
O=[N+]([O-])c1ccc(Cl)c(-c2noc(CCl)n2)c1	12649260	WPLCCMBLWKICSM-UHFFFAOYSA-N	274.063	3.037	50	40	CGGB	
C/C(=N/NC(=O)c1ccco1)c1ccc(Cl)cc1	13736753	KUVFQHDISJLNHJ-DHDCSXOGSA-N	262.696	3.087	50	40	CGGB	
Cl[C@@H]1CCCC[C@@H]1Sc1nnnn1-c1ccccc1	16001534	HAQCAOOTKPRGSU-NEPJUHHUSA-N	294.811	3.304	50	40	CGGB	
CNc1ccccc1C(=O)N/N=C\C=C/c1ccccc1	17024619	MTSBRDPBWBAJEY-FOTUPWEESA-N	279.343	3.157	50	40	CGGB	
COc1c(C(=O)Cl)cc(C)c(C)c1Br	57340057	ANUZLSKAKPQBFM-UHFFFAOYSA-N	277.545	3.454	50	40	CGGB	
Cc1cccc(/C=N\NC(=O)c2ccc(Cl)cc2)c1O	13371682	NVYKERQTNGMWCH-MFOYZWKCSA-N	288.734	3.118	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1ccccc1N1CCCCC1	36720505	RUYJZKCPSYYLBD-LLVKDONJSA-N	266.772	3.243	50	40	CGGB	
O=C(OCc1ccccc1)N1CCC[C@H](Br)C1	73652730	HTYKTKWPZJHKAN-LBPRGKRZSA-N	298.180	3.183	50	40	CGGB	
O=C/C(=C\Nc1ccc(O)cc1)c1nc2ccccc2o1	3021213	HKUXLYSPCQZCFV-PKNBQFBNSA-N	280.283	3.185	50	40	CGGB	
O=C(N/N=C1/C[C@H]2C=CC[C@H]12)c1cc2ccccc2cc1O	5705151	NVTFUNRCYCKKNW-CUWSIIEESA-N	292.338	3.227	50	40	CGGB	
O=CC1=C(Cl)c2c(Br)cccc2C1	1857793502	BBFQZAGIHGVWLI-UHFFFAOYSA-N	257.514	3.154	50	40	CGGB	
CC(C)N(NC(=O)c1ccc(Cl)cc1)C(C)C	175247	KTWYEIPPGIKSHX-UHFFFAOYSA-N	254.761	3.104	50	40	CGGB	
Cc1cccc(C)c1NCC(=O)N/N=C\c1ccccc1F	13285911	AEJLGEPDXXLMBK-JMIUGGIZSA-N	299.349	3.005	50	40	CGGB	
CC/C(=N\NC(=O)c1ccccc1F)c1ccccc1O	5914705	PVMVYDATZXAFTR-NBVRZTHBSA-N	286.306	3.075	50	40	CGGB	
O=[N+]([O-])c1cc(CBr)c2ncccc2c1	21954316	RLLMNFYVLIGING-UHFFFAOYSA-N	267.082	3.038	50	40	CGGB	
N#C/C(=C/c1ccc(C(=O)O)cc1)c1cccc([N+](=O)[O-])c1	33781705	YXTQKOQEYYMQGC-ZSOIEALJSA-N	294.266	3.357	50	40	CGGB	
COc1cc(/C=C(/C#N)C(=O)c2ccccc2)ccc1O	17212290	TZGGXAVMJNANBG-ZROIWOOFSA-N	279.295	3.191	50	40	CGGB	
Cc1c(NC(=O)[C@H](C)Cl)cccc1N1CCCC1	34776899	GXOURZKELJBNIP-NSHDSACASA-N	266.772	3.161	50	40	CGGB	
Cc1ccccc1[C@H](C)NC(=O)/C(C#N)=C\c1ccco1	98004638	VDFHOIUMBWWBTP-ODUNQGDFSA-N	280.327	3.372	50	40	CGGB	
C=CCOc1cccc(/C=N\NC(=O)c2ccccc2)c1	408760721	UKUHMSFONWEPBW-AQTBWJFISA-N	280.327	3.015	50	40	CGGB	
CCCCC(=O)N/N=C\c1c(O)ccc2ccccc12	13957395	XJEORCBNVGOXTQ-BOPFTXTBSA-N	270.332	3.186	50	40	CGGB	
Cc1c(C(=O)Cl)cnn1-c1ccc(Cl)cc1	2513519	KUQHQFYKJPXTNB-UHFFFAOYSA-N	255.104	3.213	50	40	CGGB	
CCOC(=O)/C(C#N)=C\Nc1cc(Cl)ccc1C	100264376	PSZRHFKTHDUIEY-NTMALXAHSA-N	264.712	3.031	50	40	CGGB	
C[C@@H](Sc1ccccc1)C(=O)N/N=C/c1ccccc1	567221	PAPYSYKFLOZMDX-LVLBFHFTSA-N	284.384	3.318	50	40	CGGB	
O=C(/C=C\c1ccccc1)OC(=O)/C=C/c1ccccc1	100435304	FXEDRSGUZBCDMO-HEEUSZRZSA-N	278.307	3.483	50	40	CGGB	
CCC/C(=N\NC(=O)c1ccco1)c1cccs1	5792047	BRZPRPGSJYYVGG-GXDHUFHOSA-N	262.334	3.275	50	40	CGGB	
CN(C)c1ccc(/C=C(\C#N)NC(=O)c2ccccc2)cc1	96885	ORNIYDPWRRZUFU-FOWTUZBSSA-N	291.354	3.047	50	40	CGGB	
CCOc1ccc(/C=C(\C#N)C(=O)C(C)C)cc1OC	44027334	NUMXFELYQWAMPK-MDWZMJQESA-N	273.332	3.226	50	40	CGGB	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccncc1	46413	NQDCEUYXBZPLKU-CAOOACKPSA-N	294.141	3.152	50	40	CGGB	
O=C(CCl)N1c2ccccc2S(=O)c2ccccc21	36047679	WJBQMMMWOFZWFV-UHFFFAOYSA-N	291.759	3.070	50	40	CGGB	
CCCC(CCC)=NNC(=O)c1c(C)nc2ccccn12	6210461	AINBIOAGTPHNRL-UHFFFAOYSA-N	286.379	3.329	50	40	CGGB	
N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1ccc(C(=O)O)cc1	408544022	UJDYKSJHJIGWFC-ZSOIEALJSA-N	294.266	3.357	50	40	CGGB	
CCCCC[C@H]1CC[C@H](c2ccc(B(O)O)cc2)C[C@@H]1F	215763950	VCEGVLTZIQBLBQ-ZOBUZTSGSA-N	292.203	3.169	50	40	CGGB	
O=[P@@]1(c2ccccc2)C=Cn2c1cc1c2CCCC1	3174430	IWPDNKQNLZDWTM-LJQANCHMSA-N	269.284	3.123	50	40	CGGB	
C=CCNC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1	1772559	XVKYLAKDIVKRIS-XNTDXEJSSA-N	254.333	3.019	50	40	CGGB	
Cc1ccc(NC(=O)N2CC=C(C#N)CC2)c(Cl)c1	96004089	WHDOHICJQMWNJY-UHFFFAOYSA-N	275.739	3.336	50	40	CGGB	
O=C(NC1CCCCC1)[C@H](Cl)c1ccccc1	13945899	XHBROPFWBXDZDK-CYBMUJFWSA-N	251.757	3.415	50	40	CGGB	
CN(C)c1ccc(/C=N/NC(=O)CC2CCCCC2)cc1	1754307	AUXVDHLJDJJTBH-QGOAFFKASA-N	287.407	3.173	50	40	CGGB	
Cc1cccc(C)c1NC(=O)/C(C#N)=C\c1ccco1	16991006	QGNNBMAZIWVQKS-LCYFTJDESA-N	266.300	3.442	50	40	CGGB	
COc1ccc(N(C(=O)CCl)[C@H](C)C2CC2)cc1	535191	DSZHPAUJRYVSGC-SNVBAGLBSA-N	267.756	3.066	50	40	CGGB	
N#CC1=C(N)Oc2cc(N)ccc2[C@H]1c1cccc(Cl)c1	42199	YVSXDMVFHSTMOJ-OAHLLOKOSA-N	297.745	3.140	50	40	CGGB	
O=C(Oc1ccc([N+](=O)[O-])cc1)[C@H]1C[C@@H]1c1ccccc1	3153179	IRYHDWJCCUVCKC-CABCVRRESA-N	283.283	3.304	50	40	CGGB	
CC(=C/c1ccccc1)/C=N/NC(=O)CNc1ccccc1	57416151	LPGJTINXFSCYDS-VFBGBMQPSA-N	293.370	3.304	50	40	CGGB	
CC(=O)N[C@@H](Sc1ccc(C)cc1)C(Cl)Cl	101410999	GYIJTJHJHDTRCO-NSHDSACASA-N	278.204	3.353	50	40	CGGB	
CCCOc1ccc(/C(C)=N/NC(=O)c2cccnc2)cc1	5163168	NIHXYSXIKZZTBR-CPNJWEJPSA-N	297.358	3.024	50	40	CGGB	
CC[C@@H](C)Oc1ccc2ccccc2c1/C=N/NC(C)=O	409012362	JLMRMVZSPLSCTC-MBNTZHJCSA-N	284.359	3.487	50	40	CGGB	
COCCCOc1cc(CBr)ccc1OC	35804379	QPFGFFCEZXPGLD-UHFFFAOYSA-N	289.169	3.005	50	40	CGGB	in-vitro
CCOc1ccc(Br)cc1C(=O)CCl	36192937	COFUQTYLQOAZFK-UHFFFAOYSA-N	277.545	3.269	50	40	CGGB	
O=C(N/N=C/c1ccccc1F)c1ccccc1Cl	254258	HWHNBIJNIITDGV-RQZCQDPDSA-N	276.698	3.243	50	40	CGGB	
O=C(CCl)Nc1c(Cl)cc([N+](=O)[O-])cc1Cl	4015663	NBVLXLHQPJYSRL-UHFFFAOYSA-N	283.498	3.079	50	40	CGGB	
C/C(=N/NC(=O)c1ccccn1)c1ccc2ccccc2c1	13476610	DTAITBXROZNLEE-MOSHPQCFSA-N	289.338	3.389	50	40	CGGB	
CCOc1cc(C(=O)Cl)cc(OCC)c1OCC	20248487	JUICNMLFNLOFMZ-UHFFFAOYSA-N	272.728	3.262	50	40	CGGB	
COc1ccccc1/C=C(\C#N)C(=O)NC1CCCCC1	23217364	YZVGZXVJBOYMFO-SDNWHVSQSA-N	284.359	3.051	50	40	CGGB	
CCCC/C(=N\NC(=O)c1ccncc1)c1ccccc1	5297177	UYVDIRZZIFPKOX-KNTRCKAVSA-N	281.359	3.406	50	40	CGGB	
CC(C)C(=O)N/N=C/c1c(Cl)cccc1Cl	46426430	GMQQCPGNVKFPRU-MKMNVTDBSA-N	259.136	3.100	50	40	CGGB	
C[Si](C)(Oc1ccc(N)cc1)Oc1ccc(N)cc1	196249253	IYTXQZMZTQHONB-UHFFFAOYSA-N	274.396	3.011	50	40	CGGB	
N#CC(C#N)=Cc1cc([N+](=O)[O-])ccc1N1CCCCC1	21312796	DAKVGBDFSYZJPC-UHFFFAOYSA-N	282.303	3.016	50	40	CGGB	
N#C/C(=C\c1cccs1)C(=O)NCCc1ccccc1	2759386	KHJHXZXENSLAPC-SDNWHVSQSA-N	282.368	3.014	50	40	CGGB	
O=C(N/N=C/[C@H]1CC=CCC1)c1ccc(Br)o1	4646851	PDJKTJRIVHHRDK-PFMRQGHBSA-N	297.152	3.114	50	40	CGGB	
CSc1nc2ccccc2n1C(=O)[C@H](C)Br	6294989	WHCGEVPRESETQX-ZETCQYMHSA-N	299.193	3.182	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@@H]2CC[C@@H]1C2)c1ccc(Cl)cc1	102249645	UMQZHWOILATFLS-GJBRIBAQSA-N	276.767	3.492	50	40	CGGB	
N#CC(C#N)=Cc1cc(Br)ccc1F	6209252	ORXMRCMRSVIFAT-UHFFFAOYSA-N	251.058	3.019	50	40	CGGB	
CCn1cc(/C=C(\C#N)c2nc(C)c(C)s2)cn1	96422185	VYFOLDMNJLYKFT-LFYBBSHMSA-N	258.350	3.041	50	40	CGGB	
N#C/C(=C\c1ccsc1)C(=O)NC1CCCCCC1	17007349	VULPPEPADIBLHO-UKTHLTGXSA-N	274.389	3.494	50	40	CGGB	
O=C(C#Cc1ccccc1)CCCCBr	308791526	IMAYONQAYKSQGY-UHFFFAOYSA-N	265.150	3.172	50	40	CGGB	
BrC1CCC(NCc2ccccc2)CC1	79436710	YUQCKNVHQSTLKS-UHFFFAOYSA-N	268.198	3.482	50	40	CGGB	
N#C/C(=C/c1ccc(-c2ccc(F)cc2)o1)C(N)=S	6472597	POZWEQLZOCNLAL-YFHOEESVSA-N	272.304	3.279	50	40	CGGB	
O=[S@@](CCCl)c1cc(Cl)ccc1Cl	32628263	SDNCAEADPJTMKV-CYBMUJFWSA-N	257.569	3.340	50	40	CGGB	in-vitro
COC(=O)[C@H](Cl)c1cc(Br)ccc1F	50977769	ZEAZSMRFZFENHR-MRVPVSSYSA-N	281.508	3.041	50	40	CGGB	
C[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccccc1F	5414528	DZNBXEIKFUIGLO-FZHYZTHSSA-N	286.350	3.428	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1nc2c(F)cc(F)cc2s1	20132000	VFUXAUDYTWJNQE-BYPYZUCNSA-N	276.695	3.140	50	40	CGGB	
CCOc1cccc(/C=N/NC(=O)CCc2ccccc2)c1	408592407	YAIOGXUNPZBSDB-XMHGGMMESA-N	296.370	3.168	50	40	CGGB	
O=C(N/N=C/CCC1CCCCC1)c1ccccc1O	6226926	WEPKGFFATBDFLW-SFQUDFHCSA-N	274.364	3.468	50	40	CGGB	
CC[C@@H](C)[C@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	177385	PISQAJRNAMSGQT-RNCFNFMXSA-N	296.326	3.009	50	40	CGGB	
NC(=O)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1	4510572	UXVSBTKBPGKUND-OMCISZLKSA-N	298.129	3.256	50	40	CGGB	
C[C@H](Cl)C(=O)N(C)Cc1ccc(Br)cc1	37389621	ORFIDLNLRMDEJZ-QMMMGPOBSA-N	290.588	3.035	50	40	CGGB	
Oc1cc(CCl)nc(C2(COc3ccccc3)CC2)n1	217795269	MTMUGEFEOJPPFO-UHFFFAOYSA-N	290.750	3.032	50	40	CGGB	
NNC(=O)c1cccc(OCc2cccc3ccccc23)c1	226322283	QMGLXLDOHFVQPT-UHFFFAOYSA-N	292.338	3.022	50	40	CGGB	
CC(C)c1ccc(CNNC(=O)c2ccccc2)cc1	4279565	PILWWDJNSZVFQK-UHFFFAOYSA-N	268.360	3.245	50	40	CGGB	
CCOC(=O)Nc1cccc(NC(=O)OCCCl)c1	12413611	UPPNACBMGYURJG-UHFFFAOYSA-N	286.715	3.042	50	40	CGGB	
CC1=CC(C)(C)N2C(=O)C(=C(C#N)C#N)c3cc(C)cc1c32	545162	XPUDXKMIZDMSMC-UHFFFAOYSA-N	289.338	3.338	50	40	CGGB	
I[C@@H]1C[C@H]2C[C@H]1[C@H]1C=CC[C@@H]21	104306325	CHAPJYVONOIHHP-SQQIUAQRSA-N	260.118	3.022	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1ncc(C(F)(F)F)cc1Cl	3887344	SYJOJINJYYDHFL-SCSAIBSYSA-N	287.068	3.320	50	40	CGGB	
O=C(N/N=C/c1ccc(F)cc1)[C@@H]1C[C@@H]1c1ccccc1	4473899	NCBTUQNFIUKSKN-QMBXGQNESA-N	282.318	3.080	50	40	CGGB	
Cc1cccc(/C=N/NC(=O)c2cccc(C)c2)c1	65693	IMXHWSPIYCYUJM-GZTJUZNOSA-N	252.317	3.067	50	40	CGGB	
O=C(CCl)Nc1ccccc1N1CCCCCC1	299668	HAGDLBIXXCCOEH-UHFFFAOYSA-N	266.772	3.244	50	40	CGGB	
C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccc(F)cc1	103384625	ARKQPFCUHVXHMV-ABHJDBPPSA-N	274.339	3.102	50	40	CGGB	
CCOC(=O)COc1cccc(C(F)(F)F)c1CCl	91252102	YWKDBNCRWVKKGA-UHFFFAOYSA-N	296.672	3.386	50	40	CGGB	
O=C(Nc1ccccc1)Oc1ccc([N+](=O)[O-])cc1	85256	AMDMIQQYEPTUSI-UHFFFAOYSA-N	258.233	3.206	50	40	CGGB	
C[C@@H](/C=N/NC(=O)C1CCCCC1)c1ccccc1	16989834	PBACQIGTQXKMOT-VLURKWGBSA-N	258.365	3.472	50	40	CGGB	
CCOC(=O)c1sc(NCC(C)C)nc1CCl	12394352	ITJKCZSYMMCVME-UHFFFAOYSA-N	276.789	3.127	50	40	CGGB	
O=C(CCl)N[C@H](c1ccccc1)c1cccs1	8183799	KQMOGKJRTUJKAG-CYBMUJFWSA-N	265.765	3.193	50	40	CGGB	
CCCCNC(=O)/C(C#N)=C\C=C\c1ccccc1OC	58161882	XOGXIGFTHFKUCG-GPGQUUKWSA-N	284.359	3.075	50	40	CGGB	
C[C@H]1CCN(C(=O)CCl)c2ccccc2S1	3394303	MFYHLMUCVPLQCC-VIFPVBQESA-N	255.770	3.143	50	40	CGGB	
Cc1c(Cl)cccc1-c1ccc(/C=C(/C#N)C(N)=O)o1	252506361	WAGFYELOMWWKLR-YFHOEESVSA-N	286.718	3.301	50	40	CGGB	
C/C(=N/NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccccc1	4186777	JXUXFHOGOOEHQR-ZAODVUJUSA-N	278.355	3.331	50	40	CGGB	
COc1ccc2c(c1)C[C@@H](C)C/C2=N\NC(=O)c1ccco1	62664	XMYAAEJVBOJWNL-AFMLGWFNSA-N	298.342	3.005	50	40	CGGB	
C[C@]1(NC(=O)CCl)CCCC[C@H]1c1ccc(O)cc1	4754076	XVFVGJLHEVSBNH-ZFWWWQNUSA-N	281.783	3.164	50	40	CGGB	
C/C(=N\NC(=O)c1cccc(C)c1)c1ccccc1	498262	UTYVHHJNGJHVDB-GHRIWEEISA-N	252.317	3.149	50	40	CGGB	
N#C/C(=C\c1ccc(F)cc1)C(=O)NC1CCCCC1	1450980	HFGXQABMUDYMHD-JLHYYAGUSA-N	272.323	3.182	50	40	CGGB	
C[C@@H](CC(=O)NNc1ccc(F)cc1)c1ccccc1	45970070	WCVSHZLCPQNFHM-LBPRGKRZSA-N	272.323	3.463	50	40	CGGB	
C[C@@H]1C/C(=N\NC(=O)c2cccnc2)CC(C)(C)C1	5018223	PDPCGBLSAWOQPO-MUOMHZFWSA-N	259.353	3.014	50	40	CGGB	
O=C(Cc1ccccc1)N/N=C\c1ccccc1Cl	31905730	MVDMOGDXAHTQEU-BOPFTXTBSA-N	272.735	3.033	50	40	CGGB	
CC(=O)O/N=C1/C=C/C(=C(/C#N)c2ccccc2)C=C1C	5734749	WBEDYKIWVKYCBI-WOTOSPDLSA-N	278.311	3.399	50	40	CGGB	
CNc1ccc(/C=C(/C#N)C(=O)C(C)(C)C)cc1[N+](=O)[O-]	57395512	ASNMCVXMXRADAN-XFFZJAGNSA-N	287.319	3.159	50	40	CGGB	
Br[C@H]1CCCCC[C@@H]1[n+]1ccccc1	5583165	ZMMOBPGEISQGTB-RYUDHWBXSA-N	255.179	3.243	50	40	CGGB	
CCCCNC(=O)/C(C#N)=C/c1cc(C)ccc1C	3616744	LTHLSQKPJAXDQM-XNTDXEJSSA-N	256.349	3.127	50	40	CGGB	
CN1/C(=C(\C#N)C(=O)c2ccc(F)cc2)Nc2ccccc21	16916964	AQLXZRGOTOODOR-GHRIWEEISA-N	293.301	3.305	50	40	CGGB	
N#C/C(N)=C(C#N)/N=C/c1cccc(Oc2ccccc2)c1	100429660	ZMOSKHLHBKWQNV-XQJCDOKESA-N	288.310	3.115	50	40	CGGB	
Cc1cc(C(=O)NN=C2C3CC4CC(C3)CC2C4)c(C)o1	6825562	FBDDZKHHRSYCQM-UHFFFAOYSA-N	286.375	3.438	50	40	CGGB	
Cn1cc(C(=O)N/N=C\c2ccccc2F)c2ccccc21	33334807	DCLFQLHTFJFZRM-GRSHGNNSSA-N	295.317	3.081	50	40	CGGB	
COC(=O)/C(C#N)=C/c1csc(-c2ccc(F)cc2)n1	53625173	WJRPQNGVFMZSGH-UXBLZVDNSA-N	288.303	3.029	50	40	CGGB	
O=S(=O)(c1ccccc1)[C@@H]1CCCC[C@H]1Cl	1700444	OBWNQTHXCSRBBL-VXGBXAGGSA-N	258.770	3.010	50	40	CGGB	
N#C/C(=C\c1ccccc1Cl)C(=O)Nc1cccnc1	1803213	PUOGXQDJCIHZNQ-XYOKQWHBSA-N	283.718	3.281	50	40	CGGB	
CCOC(=O)Nc1ccc2c(CCl)cc(=O)oc2c1	3319068	IVDPVMAMQUEQNP-UHFFFAOYSA-N	281.695	3.100	50	40	CGGB	in-vitro
CC[C@@H](C)[C@@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	4070468	PISQAJRNAMSGQT-NOZJJQNGSA-N	296.326	3.009	50	40	CGGB	
O=C(NNc1cccnc1Cl)Nc1ccc(F)cc1	85357774	BVEPERUWGRLXEG-UHFFFAOYSA-N	280.690	3.023	50	40	CGGB	
CCc1cccc(CC)c1N(C(=O)CCl)[C@H](C)COC	34331253	NXFSZAARYUBOBT-GFCCVEGCSA-N	297.826	3.418	50	40	CGGB	
Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccc([N+](=O)[O-])cc1	295219	AFANCTVASDDADG-UHFFFAOYSA-N	292.298	3.433	50	40	CGGB	
O=C(NN=C1CCCCC1)c1ccc(Cl)c([N+](=O)[O-])c1	512685	WGHNLLOZHAOVJT-UHFFFAOYSA-N	295.726	3.298	50	40	CGGB	
CCCCCCCCOC(=O)CBr	1598931	ZBNUZMDEFBLZIJ-UHFFFAOYSA-N	251.164	3.285	50	40	CGGB	
C[C@@H]1CCN(C(=O)CCl)c2ccccc2S1	3394306	MFYHLMUCVPLQCC-SECBINFHSA-N	255.770	3.143	50	40	CGGB	
CC(=O)c1ccc(OC(=O)/C(C#N)=C/c2ccccc2)cc1	408755087	YLGMZKCOFPCXID-LFIBNONCSA-N	291.306	3.402	50	40	CGGB	
Cc1ccc([C@H]2NC(=O)NC(C(C)(C)C)=C2C#N)cc1	409373494	UUXVEXGWLSRNCH-CYBMUJFWSA-N	269.348	3.173	50	40	CGGB	
CCc1cccc(CC)c1N(C(=O)CCl)[C@@H](C)COC	34331252	NXFSZAARYUBOBT-LBPRGKRZSA-N	297.826	3.418	50	40	CGGB	
C[C@H](Cl)C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2	13608932	XFXVECPKVXXMER-NVHPZXLWSA-N	269.816	3.335	50	40	CGGB	
CCCCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1	3570646	RKWBGMRXNAPQTN-FMIVXFBMSA-N	262.740	3.163	50	40	CGGB	
Nc1ccc(Cl)c(OC(F)(F)[C@H](F)Cl)c1	2540165	IXTNEHWHRYQXRC-ZETCQYMHSA-N	260.042	3.428	50	40	CGGB	
CCN(CC)P(=O)(c1ccccc1)c1ccccc1	3156406	LKNWLVNNBLWNGG-UHFFFAOYSA-N	273.316	3.257	50	40	CGGB	
Cc1csc(N(C(=O)CCl)c2ccccc2)n1	3276792	ANTVEXRUHJVROA-UHFFFAOYSA-N	266.753	3.355	50	40	CGGB	
Cc1ccc2c(c1C)O[C@@H](CI)C2	218742794	QJCUYBRTEOVDAE-SNVBAGLBSA-N	288.128	3.042	50	40	CGGB	
O=C(N/N=C/c1ccccc1Cl)Nc1ccccc1	347372	QKHXIQFGYKFAIF-MHWRWJLKSA-N	273.723	3.496	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1	5618260	MGERXSQLWPROGO-SFQUDFHCSA-N	297.314	3.057	50	40	CGGB	
C/C(=N\NC(=O)CSc1ccccc1)c1ccccc1	16136956	XTUDBAYZTQLJEY-GHRIWEEISA-N	284.384	3.319	50	40	CGGB	
CCSC(=C(C#N)C#N)c1cc2c([nH]1)CCCC2	259220	RMMRWKXBXDQFSR-UHFFFAOYSA-N	257.362	3.405	50	40	CGGB	
O=C(CCl)NCc1ccc(OCc2ccccc2)cc1	41699048	DXRRGIYIUHLBHQ-UHFFFAOYSA-N	289.762	3.121	50	40	CGGB	
N#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc(Cl)cc1	66779	TYSLNPPBTNRRPO-HNNXBMFYSA-N	298.729	3.264	50	40	CGGB	
O=C(Nc1nnc(C2CCCCC2)s1)C(Cl)Cl	150307	BEAJHRJZELJSNO-UHFFFAOYSA-N	294.207	3.328	50	40	CGGB	
O=C(CCl)N[C@H](c1ccccc1)C1CCCC1	62146658	ZBPDWWZMWVJDOX-CQSZACIVSA-N	251.757	3.273	50	40	CGGB	
N#C/C(=C\c1ccccc1Cc1ccccc1Cl)C(N)=O	408867923	LQBFHTCWUJIHGJ-XNTDXEJSSA-N	296.757	3.323	50	40	CGGB	
Cc1cccc(C(=O)N/N=C/c2c[nH]c3ccccc23)c1	497965	FRWWABWPHDEDFY-YBFXNURJSA-N	277.327	3.240	50	40	CGGB	
CCOC(=O)N/N=C/C(Br)=C\c1ccccc1	5328114	MKKMOVZWUSPEOB-GBMJPCLJSA-N	297.152	3.154	50	40	CGGB	
Cc1cccc(/C=C(/C#N)C(=O)NCc2ccccc2)c1	6860242	SOHUFULTAXUXBK-BOPFTXTBSA-N	276.339	3.218	50	40	CGGB	
O=C(N/N=C/c1ccc(F)cc1)c1ccc2ccccc2n1	3373889	HNFLTVHWPKGGLA-YBFXNURJSA-N	293.301	3.138	50	40	CGGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccccc1O	59474978	ZBULEUYJVMZDBT-UVTDQMKNSA-N	278.311	3.246	50	40	CGGB	
O=C(N/N=C\c1ccccc1)c1sccc1-n1cccc1	29763839	BZXRGZGPWMVJIQ-ATVHPVEESA-N	295.367	3.303	50	40	CGGB	
CC(C)N(Cc1cccc(Cl)c1)C(=O)CCl	32111233	CELUGWAZABURBG-UHFFFAOYSA-N	260.164	3.316	50	40	CGGB	
C[C@@H]1CCC=C2C(=O)C[C@H]3OOC(C)(C)[C@@H]3[C@]21C	85666245	KXGHHSIMRWPVQM-OBEQPXDXSA-N	250.338	3.047	50	40	CGGB	
Cc1ccc(NC2=NC[C@@H](CBr)S2)cc1	374450	YIRFOYWAZGXULX-SNVBAGLBSA-N	285.210	3.273	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)CSc2ccccc2)cc1	59166228	UHPJHBRPUPWLDG-GZTJUZNOSA-N	284.384	3.237	50	40	CGGB	
CSc1ccc(/C=N/NC(=O)C2[C@H]3CCCC[C@@H]23)cc1	18059906	CXKAIVXOXGMKDZ-AAGFBFJQSA-N	288.416	3.295	50	40	CGGB	
Cc1cc(/C=C(\C#N)C(N)=O)c(C)n1-c1ccccc1Cl	409062810	BBUQKFYXIAIFND-MDWZMJQESA-N	299.761	3.140	50	40	CGGB	
O=C(Cc1ccccc1)N/N=C1/CCCc2ccccc21	33285950	QLFHSDINSHVFIY-ZPHPHTNESA-N	278.355	3.086	50	40	CGGB	
Cc1ccc(/C=N\NC(=O)c2cc3ccccc3o2)o1	83326236	ONNJULVGBGFFMK-SXGWCWSVSA-N	268.272	3.098	50	40	CGGB	
N#CC1=C(N)C(C#N)(C#N)C2(CCCC2)[C@@H]2CCCC=C12	493859	ZHXVHOUCDXBXLH-CQSZACIVSA-N	278.359	3.057	50	40	CGGB	
Cc1ccc(CN2C(=O)C(=C(C#N)C#N)c3ccccc32)cc1	1320697	AMLAHOOIZOOIIO-UHFFFAOYSA-N	299.333	3.343	50	40	CGGB	
CC[C@H](C)/C(=C/C#N)NCCCN/C(=C\C#N)[C@H](C)CC	104236439	BGPSEAKFJVTHAL-XBFMNRTCSA-N	288.439	3.463	50	40	CGGB	
Cc1cccc(N/C=C(\C#N)S(=O)(=O)c2ccccc2)c1	44842185	HRVVISAUYFNKAO-FOWTUZBSSA-N	298.367	3.246	50	40	CGGB	
CSc1cccc(NC(=O)[C@H](C)Br)c1	13944980	KRYKXQOZZNQOGT-ZETCQYMHSA-N	274.183	3.130	50	40	CGGB	
CC(C)COC(=O)/C(C#N)=C\C=C/c1ccccc1	19908356	NLCOIBZBIJHMEO-IAGWCDOLSA-N	255.317	3.349	50	40	CGGB	
CC(=O)O/N=C1/C=C/C(=C(\C#N)c2ccccc2)C=C1C	17160355	WBEDYKIWVKYCBI-RKXLPSGMSA-N	278.311	3.399	50	40	CGGB	
O=C(O)c1ccccc1NC(=O)[C@H](Cl)c1ccccc1	40801972	IZRSIXBLNISOEL-CYBMUJFWSA-N	289.718	3.303	50	40	CGGB	
O=C(c1ccccc1)[C@H](NCCCl)c1ccccc1	31924489	NMLWDJUYAIIPCO-OAHLLOKOSA-N	273.763	3.439	50	40	CGGB	
CCCCOc1ccc(/C=C(\C#N)C(=O)N2CCCC2)cc1	192556276	WSHLEDMUHBSJPP-DTQAZKPQSA-N	298.386	3.395	50	40	CGGB	
O=C(O)[C@H](Br)CC12CC3CC(CC(C3)C1)C2	158334	PUAGRYZIDKBMKG-VBRVDACPSA-N	287.197	3.441	50	40	CGGB	
N#CC1=C(C#N)NC2(CCCCC2)[C@H]2CCCCC2=N1	20366272	XEPVMYSQKGDWAD-LBPRGKRZSA-N	268.364	3.182	50	40	CGGB	
CC(C)COc1ccccc1/C=N\NC(=O)c1ccco1	408602432	NPSARNCEJNSKIS-YVLHZVERSA-N	286.331	3.078	50	40	CGGB	
CC[C@@H](C)n1c(CC2CCCCC2)ccc1C(=O)NN	226023945	DVPMMZFJBCIVGX-GFCCVEGCSA-N	277.412	3.185	50	40	CGGB	
NNC(=O)/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1	226257970	ONQHXJJNAMPTGO-ZZXKWVIFSA-N	297.141	3.257	50	40	CGGB	
BrCCc1ncc(-c2ccccc2)o1	85391321	CPHHXYSOBYQBFQ-UHFFFAOYSA-N	252.111	3.279	50	40	CGGB	
O=C(CBr)c1ccc(Cl)nc1C(F)F	252487608	HYIARHMUYRDZJQ-UHFFFAOYSA-N	284.487	3.250	50	40	CGGB	
Cc1ccc(CC(=O)N/N=C/C=C\c2ccccc2)cc1	208524710	RLMRLDVHWFRZQX-NCCBASNMSA-N	278.355	3.353	50	40	CGGB	
N#CC(C#N)=C(Nc1ccc(F)cc1)C(F)(F)F	500443	DHEUVOPWUDTXGV-UHFFFAOYSA-N	255.174	3.101	50	40	CGGB	
CC[C@@H]1CCC/C1=N\NC(=O)CCc1ccccc1	12486596	YWLVIHIIBZSARF-DHSYKJLNSA-N	258.365	3.302	50	40	CGGB	
Cc1cc(C)cc(NNC(=O)c2ccc(F)cc2F)c1	10216109	OSYLYVYXLONTQA-UHFFFAOYSA-N	276.286	3.339	50	40	CGGB	
Cc1c(/C=C(/C#N)c2nc3ccccc3s2)cnn1C	51330296	TVKZKWYFWMKSPR-XFFZJAGNSA-N	280.356	3.402	50	40	CGGB	
COc1cccc(/C=N\NC(=O)c2ccc(Cl)cc2)c1	30822096	BWETZJSFESLIFF-YVLHZVERSA-N	288.734	3.113	50	40	CGGB	
COc1ccc(C(=O)Cl)cc1OCCC(C)C	95739810	VCHUHDYHGUYWTO-UHFFFAOYSA-N	256.729	3.499	50	40	CGGB	
O=C1[C@@H](Br)CCN1[C@H]1CCCc2ccccc21	104268536	NYKHGFUZAQEWPG-STQMWFEESA-N	294.192	3.060	50	40	CGGB	in-vitro
O=S(=O)(c1ccc(Cl)cc1)[C@H]1CCC[C@H]1Cl	1700473	FYLIEJQKDACWFR-MNOVXSKESA-N	279.188	3.274	50	40	CGGB	
O=C(NC1CCCCC1)[C@@H](Cl)c1ccccc1	13945900	XHBROPFWBXDZDK-ZDUSSCGKSA-N	251.757	3.415	50	40	CGGB	
N#C/C(=C\c1c[nH]c2ccccc12)C(=O)NC1CCCC1	4548197	AFISNYKBCDONGR-FMIVXFBMSA-N	279.343	3.134	50	40	CGGB	
Cc1ccc(OCC(=O)N/N=C/c2ccccc2C)cc1C	3023065	LVYYQHJCXIREQW-YBFXNURJSA-N	296.370	3.141	50	40	CGGB	
O=C(CCl)Nc1ccc(C2SCCS2)cc1	160884	YHCXBBFSJITFBQ-UHFFFAOYSA-N	273.810	3.343	50	40	CGGB	
CSC(=C(C#N)C#N)C1=C(C(C#N)C#N)CCCC1	5527638	PUXGXSZMUYWWHK-UHFFFAOYSA-N	268.345	3.185	50	40	CGGB	
Cc1cc(Cl)ccc1OCC(=O)NN=C1CCCC1	358036	WFXHEUGNGWWVIZ-UHFFFAOYSA-N	280.755	3.073	50	40	CGGB	
C=CCNC(=O)/C(C#N)=C/c1ccc(OCCC(C)C)cc1	6375223	ZTLJNNAVPIYGHE-FOWTUZBSSA-N	298.386	3.321	50	40	CGGB	
CC(=C\c1ccccc1)/C=C(\C#N)C(=O)N1CCCC1	409374714	XIOFNFZMVKATHC-MHMBTURYSA-N	266.344	3.162	50	40	CGGB	
CCCCOc1ccc2ccccc2c1/C=C(/C#N)C(N)=O	4544218	AANWIDFDBXJZQQ-KAMYIIQDSA-N	294.354	3.411	50	40	CGGB	
CCOC(=O)N/N=C/c1cccc(OCc2ccccc2)c1	1712995	DXVBJUKZACSOBC-LDADJPATSA-N	298.342	3.346	50	40	CGGB	
CCSC1=C(C#N)[C@H](c2ccc(CC)cc2)CC(=O)N1	9012938	VWICWMCKDDPYLP-ZDUSSCGKSA-N	286.400	3.341	50	40	CGGB	
C/C(=N\NC(=O)Nc1ccccc1C)c1ccco1	43991846	VRDSRJWDOMOIRG-LFIBNONCSA-N	257.293	3.134	50	40	CGGB	
COc1ccc(/C=C(\C#N)c2ccccn2)cc1C	11287046	HMOAABGWSTXEOY-GXDHUFHOSA-N	250.301	3.463	50	40	CGGB	
Cc1ccccc1/C=C(\C#N)c1nc2ccccc2c(=O)[nH]1	13149303	WAPREJGTTDUAIN-GXDHUFHOSA-N	287.322	3.296	50	40	CGGB	
COc1ccccc1C(=O)N/N=C(\C)c1ccc(C)s1	5618553	WPFIAMIOMHIKCH-LFIBNONCSA-N	288.372	3.219	50	40	CGGB	
Cn1cccc1/C=C(C#N)/C(O)=N/c1ccccc1[N+](=O)[O-]	17023940	FMXNGYTYMTUGCR-PKNBQFBNSA-N	296.286	3.128	50	40	CGGB	
BrCc1cc(Br)cs1	34548632	NANALAOSHGYIEJ-UHFFFAOYSA-N	255.962	3.406	50	40	CGGB	
Clc1ccccc1C1=NO[C@@H](CBr)C1	217841074	ZLLFJOJWFKGWGJ-SSDOTTSWSA-N	274.545	3.228	50	40	CGGB	
Sc1ccc(N(CCCl)CCCl)cc1	43640962	XYDTUVWHOYTQIY-UHFFFAOYSA-N	250.194	3.259	50	40	CGGB	
O=C(CBr)c1cccc(OCC(F)(F)F)c1	40544269	KMFUDMSEIOGPGB-UHFFFAOYSA-N	297.070	3.205	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1)C(C)(C)C	12571898	PNXYLBYRPIORPU-OQLLNIDSSA-N	252.745	3.492	50	40	CGGB	
O=C(NN=C1CCCCCCC1)c1cccc(O)c1	245828	OCQNCOWZOYLEEI-UHFFFAOYSA-N	260.337	3.222	50	40	CGGB	
Cc1ccc(/C=C/C(=O)N/N=C/c2cccc(C)c2)cc1	409060341	QDVLFUNCOAENDL-LHBLNFFHSA-N	278.355	3.467	50	40	CGGB	
O=C(NCCCCBr)OCc1ccccc1	72266146	VYXYYVDRCHWCOP-UHFFFAOYSA-N	286.169	3.088	50	40	CGGB	
Cc1cnc(C)c(SSc2nc(C)cnc2C)n1	1889028861	INVWUZBJAUJZSB-UHFFFAOYSA-N	278.406	3.300	50	40	CGGB	
COc1ccc(Cl)cc1NC(=O)N(CCCl)N=O	5049339	KAUIVLSLVVBXPC-UHFFFAOYSA-N	292.122	3.103	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1C	7156706	WEZBBJKGSXHGQP-XNTDXEJSSA-N	277.327	3.244	50	40	CGGB	
Cc1cc(C)cc(N(CCC#N)C(=O)[C@@H](C)Cl)c1	35186630	ZXBLTWBHXLZJPA-GFCCVEGCSA-N	264.756	3.177	50	40	CGGB	in-vitro
N#C/C(=C\c1c[nH]c2ccccc12)C(=O)Nc1ccccn1	12634177	WIBSBLLAPTVXRT-FMIVXFBMSA-N	288.310	3.109	50	40	CGGB	
CC(C)Oc1ccc(C(=O)CBr)cc1	19842993	UOEGCVFXAKQTNI-UHFFFAOYSA-N	257.127	3.051	50	40	CGGB	
CCOC(=O)[C@@H]1C=C(C#N)O[C@@H](c2ccc(C)cc2)C1	4267476	WZYXVOAUCZQFLL-UKRRQHHQSA-N	271.316	3.043	50	40	CGGB	biogenic
O=C(OCc1ccccc1)N1CCC[C@H](CCl)C1	79436578	ABGTXDVLMZYJHR-CYBMUJFWSA-N	267.756	3.274	50	40	CGGB	
Cc1cc(C(=O)NN)c(C)n1-c1ccc(Cl)cc1Cl	223703810	HOXHOCLYRKLOEQ-UHFFFAOYSA-N	298.173	3.004	50	40	CGGB	
O=C(/C=C/c1ccccc1)Oc1ccc([N+](=O)[O-])cc1	281619	JSJMWPBHPPNMQK-IZZDOVSWSA-N	269.256	3.214	50	40	CGGB	biogenic
CCC(=O)Nc1ccc(C(=O)[C@@H](C)Br)cc1	2029076	RIKPRHXHYXPSDH-MRVPVSSYSA-N	284.153	3.001	50	40	CGGB	
CN1[C@@H]2CC[C@@H]1[C@@H](Br)C=C2c1ccccc1	104233056	YSSMXAQLZJIUCY-BFHYXJOUSA-N	278.193	3.310	50	40	CGGB	
COc1ccccc1NC(=O)/C(C#N)=C/c1cccs1	2749305	YZAWCCVXNHOVKJ-PKNBQFBNSA-N	284.340	3.302	50	40	CGGB	
FC(F)C(F)(F)C(F)(F)C(F)(F)COCCCl	224482970	JIGWXTDVWGEAEF-UHFFFAOYSA-N	294.569	3.413	50	40	CGGB	
CCCCCCCC(=O)N/N=C/c1ccc(C#N)cc1	100031732	HXAUQNUSAMGQGZ-QGOAFFKASA-N	271.364	3.369	50	40	CGGB	
CC[C@H](C)NC(=O)/C(C#N)=C/c1c(F)cccc1Cl	408810954	NCZIQLPPQXWUFS-HZAKCSEPSA-N	280.730	3.301	50	40	CGGB	
CSc1ccc(/C=N/NC(=O)c2ccccc2C)cc1	493650	AJXGIWZDCSDWJC-GZTJUZNOSA-N	284.384	3.481	50	40	CGGB	
COc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1O	6230773	NJONMKOOPQSSTF-QPEQYQDCSA-N	296.282	3.373	50	40	CGGB	
O=S(=O)(c1ccccc1)[C@H]1Cc2ccccc2[C@H]1Cl	339633	HNQCOBDJYPPWQE-LSDHHAIUSA-N	292.787	3.365	50	40	CGGB	
COc1ccc(Cl)cc1NC(=O)OCCCl	1646541	YPGRXWBYSYUHHP-UHFFFAOYSA-N	264.108	3.136	50	40	CGGB	
CCCC/C(C)=N\NC(=O)c1c(C)nc2cc(C)ccn12	59516185	ZILFXUFSSLNDFX-PDGQHHTCSA-N	286.379	3.247	50	40	CGGB	
N#C/C=C1/[C@@H]2[C@H]3C4C5[C@H](C=C[C@H]52)[C@@H]2/C(=C/C#N)[C@@H]5C[C@@H]1[C@H]3[C@H]5[C@@H]42	104291288	GLRCUDFZDJUISA-AZKXPVNISA-N	298.389	3.322	50	40	CGGB	
O=C(c1ccccc1)[C@H](Br)CBr	196163600	WAPGMVIKODHYAW-MRVPVSSYSA-N	291.970	3.028	50	40	CGGB	
N#CC(C#N)=Cc1ccc(OC(=O)c2ccccc2)cc1	40967158	ZAENDDYUXONBDF-UHFFFAOYSA-N	274.279	3.336	50	40	CGGB	
CCOC(=O)/C(O)=C(/C#N)c1ccc(C(C)C)cc1	104055920	RKIMZAPYSWQOLT-BUHFOSPRSA-N	259.305	3.166	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2cc(C)c(O)c(C)c2)cc1	6204273	HMEZMBAZEHGRKH-VCHYOVAHSA-N	282.343	3.081	50	40	CGGB	
O=S(=O)(C[C@H](Cl)c1ccccc1)c1ccccc1	568184	YVOMCLUOJIZFBQ-AWEZNQCLSA-N	280.776	3.440	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1)c1cc(C)ccc1C	7930263	AZMPCNKNZGRUMC-NBVRZTHBSA-N	266.344	3.457	50	40	CGGB	
O=C(Cl)c1ccc(OC(F)F)cc1OC(F)F	78406287	YSOUOWPOFPCZML-UHFFFAOYSA-N	272.581	3.268	50	40	CGGB	
CCc1ccccc1/N=C(\C(Cl)Cl)n1cncn1	31249	ANSFTZWDKPCESA-SFQUDFHCSA-N	283.162	3.223	50	40	CGGB	
CCOC(=O)[C@]12CC[C@@](C)([C@@H]1Br)C2(C)C	103708485	PVVFCCWEDBKAKD-UWJYBYFXSA-N	275.186	3.139	50	40	CGGB	
O=C(CCl)NCc1cccc(Oc2ccccc2)c1	57214354	XQNUYZCNBBCTNF-UHFFFAOYSA-N	275.735	3.334	50	40	CGGB	
COc1ccc(NC(=O)C(C#N)=C2CCCC2)c(OC)c1	17009594	RFKKKMFZSVBBLV-UHFFFAOYSA-N	286.331	3.036	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2ccc(O)cc2)cc1	216489080	UEEKFELJBBJMGZ-GXDHUFHOSA-N	251.285	3.465	50	40	CGGB	
CC[C@@H](I)C(=O)c1ccccc1	44564186	UFCLBBGTLDNBAG-SECBINFHSA-N	274.101	3.083	50	40	CGGB	
Cc1ccc(/C=C(/C#N)c2nc(O)c3ccccc3n2)o1	5091866	BIOVQRZKSJGBTD-FLIBITNWSA-N	277.283	3.301	50	40	CGGB	
CCC(CC)=NNC(=O)C(=O)Nc1ccc(C(C)C)cc1	5416792	PREDKNBMIOSSFM-UHFFFAOYSA-N	289.379	3.041	50	40	CGGB	
COc1ccc(-c2csc(NC(=O)CCCl)n2)cc1	4538950	KOFVOPGFGDROLD-UHFFFAOYSA-N	296.779	3.386	50	40	CGGB	
COc1ccc(Oc2ccc(/C(N)=C/C#N)cc2)cc1	100924752	LPDIKGFTGQMZEE-YBEGLDIGSA-N	266.300	3.311	50	40	CGGB	
C[C@H]1CCc2c(sc3nc([C@@H](C)Cl)[nH]c(=O)c23)C1	3335926	GUTITAIFXWJJGE-NKWVEPMBSA-N	282.796	3.409	50	40	CGGB	
CC[C@@H](C)Oc1ccc(/C=C(\C#N)C(=O)N2CCCC2)cc1	409369035	YNSYNPVHYCZKRD-RGHBXIHOSA-N	298.386	3.393	50	40	CGGB	
N#CC(C#N)=Cc1cccc(OC(=O)c2ccccc2F)c1	408737151	LIBRHTMZIUCORI-UHFFFAOYSA-N	292.269	3.475	50	40	CGGB	
C[C@]1(CO)CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082197	JENIEAXQFJWZPL-HNNXBMFYSA-N	264.752	3.475	50	40	CGGB	
Cn1cccc1/C=C(/C#N)C(=O)Nc1ccccc1Cl	205795001	XIIHCXIHGRMIBV-LUAWRHEFSA-N	285.734	3.224	50	40	CGGB	
N#C/C(=C\c1ccc(O)cc1O)c1nc2ccccc2[nH]1	4953679	KZKMYMUGRBLHJF-YRNVUSSQSA-N	277.283	3.038	50	40	CGGB	
Cc1ccc(-n2nnc(CCl)c2CCl)cc1	100022003	WDCYWGKHUWTZOH-UHFFFAOYSA-N	256.136	3.053	50	40	CGGB	
COc1ccc(COC(=O)NN=C2CCCCC2)cc1	6230396	MTQRIINEQSSJAJ-UHFFFAOYSA-N	276.336	3.242	50	40	CGGB	
CCCC(CCC)=NNC(=O)c1cc(OC)cc(OC)c1	6685686	GSHSIFJKMFYUOV-UHFFFAOYSA-N	292.379	3.390	50	40	CGGB	
ClCc1nc(-c2cc(Br)cs2)no1	36379817	DLOQLOKVVHKINF-UHFFFAOYSA-N	279.546	3.299	50	40	CGGB	in-vitro
N#C/C(=C\C=C\c1ccccc1)C(=O)NC1CCCC1	9434613	DSJVJAKVJUGQDF-UJHPFZFGSA-N	266.344	3.209	50	40	CGGB	
COc1cccc(/C=N\NC(=O)c2cc3ccccc3o2)c1	83295494	WAORNCQOSYCNHL-WQRHYEAKSA-N	294.310	3.205	50	40	CGGB	
O=C(N/N=C/c1ccc(F)cc1)c1ccccc1Cl	254291	ZHHJPGDHCPZCJQ-RQZCQDPDSA-N	276.698	3.243	50	40	CGGB	
O=c1cc(CCl)[nH]c2c(-c3ccc(Cl)cc3)cnn12	100224616	JKPOWOQXWQATSO-UHFFFAOYSA-N	294.141	3.082	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1cc(C(F)(F)F)ccc1F	62657255	VAUNUFDBLKIRHM-YFKPBYRVSA-N	269.625	3.410	50	40	CGGB	
CC(C)=CCC/C(C)=C/C=N/NC(=O)c1cc(C)n[nH]1	4066976	SNOXICXNXJGBRD-IGXSASHASA-N	274.368	3.126	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1ccc(OCC)c(Cl)c1	408830586	SFQZMGRIZYZLLQ-YRNVUSSQSA-N	279.723	3.209	50	40	CGGB	
CC(C)CCCCNC(=O)[C@H](Br)C(C)C	72221197	LHMVHDWETQPRFO-LLVKDONJSA-N	278.234	3.348	50	40	CGGB	
N#CC(C#N)=Cc1ccc(-c2ccc(F)c([N+](=O)[O-])c2)o1	252478734	AUACWAIFXKWVCJ-UHFFFAOYSA-N	283.218	3.424	50	40	CGGB	
C/C(=N\NC(=O)CNc1ccccc1)c1ccc(C)c(C)c1	6297529	UORKGBPGSNLESE-HMMYKYKNSA-N	295.386	3.256	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1	297441	GBAPKZNVMQWAOT-NTCAYCPXSA-N	284.359	3.147	50	40	CGGB	
O[C@H](CBr)c1cccc(C(F)(F)F)c1	36431683	WCIXJLNBNKAVDB-MRVPVSSYSA-N	269.060	3.134	50	40	CGGB	
C/C(=N/NC(=O)c1ccncc1)C12CC3CC(CC(C3)C1)C2	13142293	ODJSQFFFYMTPSX-NDENLUEZSA-N	297.402	3.404	50	40	CGGB	
CCCCOC(=O)c1ccc(NC(=O)CCCl)cc1	1671439	QFTNFMBQKSHZCM-UHFFFAOYSA-N	283.755	3.211	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2cccc(C(F)(F)F)c2)o1	59922347	RVTQWUDBIBMCKS-QGMBQPNBSA-N	296.248	3.371	50	40	CGGB	
N#C/C(=C/c1ccc(C#N)cc1)C(=O)c1ccccc1	13139334	MWWFOFPTOCNHDM-YBEGLDIGSA-N	258.280	3.348	50	40	CGGB	
COc1ccc([C@H](NC(=O)CCl)c2ccccc2)cc1	4205585	NVBWYMIKMJSMLR-MRXNPFEDSA-N	289.762	3.140	50	40	CGGB	
O=Cc1ccc(CBr)c(C(F)(F)F)c1	97439003	XXRPWIVHTDFBQV-UHFFFAOYSA-N	267.044	3.413	50	40	CGGB	
O=C(N/N=C/c1ccccc1)c1cccc(C(F)(F)F)c1	408962090	GLHFGQYYKLVNAH-VXLYETTFSA-N	292.260	3.469	50	40	CGGB	
CC(=O)N/N=C/c1cc(/N=N/c2ccccc2)ccc1O	409010480	KQCRDDZPDUQEJD-NDCXWZKTSA-N	282.303	3.278	50	40	CGGB	
CC(C)OC(=O)c1ccc(CBr)cc1	71671015	XBNVQWLNEZKISB-UHFFFAOYSA-N	257.127	3.147	50	40	CGGB	
Cc1ccc(-c2noc(/C(C#N)=C\c3cccn3C)n2)cc1	96669757	QGCQTZPMEGTQMH-UVTDQMKNSA-N	290.326	3.448	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C\Nc1ccc(F)cc1F	100943398	GREVDAHPDOXKBZ-HJWRWDBZSA-N	264.275	3.399	50	40	CGGB	
CC(C)OP(=O)(OC(C)C)/C(C#N)=C1\CCCN1C	2271152	IKTUISNDNIKARA-OUKQBFOZSA-N	286.312	3.490	50	40	CGGB	
CC(C)(C)OC(=O)NNC(=O)c1csc2ccccc12	10278362	BFXRNNZTNFMTPX-UHFFFAOYSA-N	292.360	3.071	50	40	CGGB	
O=C(N/N=C/c1ccc(Cl)s1)c1ccccc1F	5678931	IPSRHKHFNCFZBC-VIZOYTHASA-N	282.727	3.305	50	40	CGGB	
O=C(CCCCl)Nc1ccccc1Br	5679655	WIKLTDDDTXZFHP-UHFFFAOYSA-N	276.561	3.407	50	40	CGGB	
COC(=O)c1oc2ccccc2c1CBr	5997450	DUXQSFDZZHXQGM-UHFFFAOYSA-N	269.094	3.114	50	40	CGGB	
Fc1cccc(Cl)c1C1=NO[C@@H](CBr)C1	217843526	FPLIQGAVYRREFU-ZCFIWIBFSA-N	292.535	3.367	50	40	CGGB	
N#C/C(=C\c1ccc(F)cc1)C(=O)NCc1cccs1	181713473	DSDKJZRZRSOOPH-XYOKQWHBSA-N	286.331	3.111	50	40	CGGB	
NC(=O)N/N=C/c1cc(C2CCCCC2)cc(Cl)c1O	5749142	MITBITAMVYIEIJ-CAOOACKPSA-N	295.770	3.096	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(O)cc1)c1ccc(Cl)cc1	5163651	QKPRENJIYKUUHR-LICLKQGHSA-N	288.734	3.200	50	40	CGGB	
O=C(CCl)N1Cc2ccccc2[C@H](c2ccccc2)C1	82167763	DCMHNEUIMSQQGV-INIZCTEOSA-N	285.774	3.400	50	40	CGGB	
CCOCc1c(CBr)nc2ccccc2c1O	217437547	UUTOFEDZNZOBBL-UHFFFAOYSA-N	296.164	3.372	50	40	CGGB	
C[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccccc1	5130742	NMGGJUZRPGJWDL-IBPDUVOYSA-N	268.360	3.288	50	40	CGGB	
Cc1cc(N/C=C(\C#N)C(=O)c2ccccc2Cl)no1	100944991	DHWLZGHPCVXQAJ-CSKARUKUSA-N	287.706	3.339	50	40	CGGB	
Cc1nn(-c2ccccc2)c(C)c1NC(=O)[C@@H](C)Cl	39946627	JITVRYVZPHFBDV-SECBINFHSA-N	277.755	3.055	50	40	CGGB	in-vitro
COc1ccc2cc(CN(C)C(=O)[C@@H](C)Cl)ccc2c1	68581005	KCHRKTNXLDUKCP-LLVKDONJSA-N	291.778	3.434	50	40	CGGB	in-vitro
COc1c(Br)cc(C=O)cc1CCl	225721041	DXAGVSXSQOCRKE-UHFFFAOYSA-N	263.518	3.009	50	40	CGGB	
CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(C)o2)cc1	5321803	BSFPXYUISXFNDK-LDADJPATSA-N	299.374	3.198	50	40	CGGB	
C/C(=N/NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)cc1	32564165	HVPNQEZYJXVWMR-RGEXLXHISA-N	295.386	3.215	50	40	CGGB	
O=CC1=C(Cl)CC[C@@H](OCc2ccccc2)C1	1857793566	PYEOHAUZOYQWDH-CYBMUJFWSA-N	250.725	3.448	50	40	CGGB	
C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)c2ccccc2O)C1	100011592	APJTXVJSIQTGHG-VLFBTDHHSA-N	284.359	3.410	50	40	CGGB	
N#C/C=C1\[C@H]2C[C@H]3/C(=C\C#N)[C@H]4[C@H]5C=C[C@@H]6C5C5[C@@H]([C@@H]2[C@H]3[C@@H]54)[C@@H]16	104291282	GLRCUDFZDJUISA-IWMOFMMKSA-N	298.389	3.322	50	40	CGGB	
O=C(NNc1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1	14093442	JHXUZXFPOGZKRQ-UHFFFAOYSA-N	291.694	3.005	50	40	CGGB	
O=Cc1cccc(OCCCCBr)c1	43465063	UUNZUKCMRZMELH-UHFFFAOYSA-N	257.127	3.053	50	40	CGGB	
O=NN(CCCl)C(=O)Nc1ccc(CCCl)cc1	5031166	ZLLYBBKOIOBIKM-UHFFFAOYSA-N	290.150	3.222	50	40	CGGB	
CC(/C=C/c1ccco1)=N\NC(=O)CNc1cccc(C)c1	4180391	MFZDRUAMKPMORN-ZMYBKAFPSA-N	297.358	3.205	50	40	CGGB	
C[C@H](SCc1ccccc1)C(=O)N/N=C/c1ccco1	5362384	ZUNJOHGFETUZNH-SEJMYLSOSA-N	288.372	3.052	50	40	CGGB	
O=C(CCCCl)Nc1ccccc1N1CCCC1	6615664	CPSAPJDGRJJKCI-UHFFFAOYSA-N	266.772	3.244	50	40	CGGB	
CCCCCC/C(C)=N/NC(=O)c1cccc(O)c1	21923110	WVYHDNOASDUHTM-FOWTUZBSSA-N	262.353	3.468	50	40	CGGB	
C[C@@H](CC#N)Sc1ccccc1NC(=O)CCl	60276684	MTHFTOSIFISKGQ-VIFPVBQESA-N	268.769	3.258	50	40	CGGB	in-vitro
O=C(N/N=C/CCc1ccccc1)c1cccs1	4765877	JCUVZFLEZRDWGD-XNTDXEJSSA-N	258.346	3.097	50	40	CGGB	
C[C@@H]1CCc2c(sc3nc(CCCl)nc(N)c23)C1	8024233	WUMXMSDEEPQMHG-SSDOTTSWSA-N	281.812	3.180	50	40	CGGB	
Cc1ccc(S[C@@H](C)C(=O)N/N=C/c2ccccn2)cc1	409137225	UXULCKDVSDKJLP-FHXOWUIVSA-N	299.399	3.021	50	40	CGGB	
N#C/C(=C\c1cccs1)C(=O)Nc1cccc([N+](=O)[O-])c1	242367	DKWGSOZAJDVHGZ-JXMROGBWSA-N	299.311	3.202	50	40	CGGB	
CCOc1ccc(C(=O)N/N=C(\C)c2cccs2)cc1	5475450	HNUNKCJOIJBYMW-LFIBNONCSA-N	288.372	3.301	50	40	CGGB	
O=C(O)[C@H](Cl)[C@@H](Cl)c1ccc(Cl)cc1	1598660	IZQGWVGGXUBNCP-JGVFFNPUSA-N	253.512	3.312	50	40	CGGB	
O=[N+]([O-])[C@H](Cl)[C@@H](Cl)C(Cl)=C(Cl)Cl	1640411	JWWMPZYGOIZMQH-OKKQSCSOSA-N	273.330	3.321	50	40	CGGB	
CN(C)c1ccc(C(=O)OCCCCCCl)cc1	1848451	GNDUKQNVVMVAKX-UHFFFAOYSA-N	269.772	3.319	50	40	CGGB	
CC1(C)[C@@H](OC(=O)CBr)[C@@]2(C)CC[C@@H]1C2	4727152	ZNXZQBTYGSWVNH-UISBYWKRSA-N	275.186	3.139	50	40	CGGB	
O=C(Cl)C[C@H](C(=O)Cl)c1cccc(Cl)c1	100687963	JZHWHMNIQCGUHO-QMMMGPOBSA-N	265.523	3.345	50	40	CGGB	
C=CCN(C(=O)[C@H](Br)CC)c1ccccc1	67172910	OYESNADVCHVYMZ-GFCCVEGCSA-N	282.181	3.379	50	40	CGGB	
Cc1ccc(/C=N\NC(=O)c2ccc(C)cc2)cc1	30734240	UYSSCFZVENAREB-BOPFTXTBSA-N	252.317	3.067	50	40	CGGB	
Cc1sc(NC(=O)CCl)nc1-c1ccccc1	559390	ZBFWXJNAOAVBML-UHFFFAOYSA-N	266.753	3.296	50	40	CGGB	
O=C(Cl)C[C@@H](C(=O)Cl)c1ccc(Cl)cc1	100687953	JZAWJNRXRALPAC-MRVPVSSYSA-N	265.523	3.345	50	40	CGGB	
CCC(CC)=NNC(=O)c1c(C)nc2ccc(Cl)cn12	59516186	IUBOWLVLRIKZCG-UHFFFAOYSA-N	292.770	3.202	50	40	CGGB	
Cc1ccsc1/C=C(\C#N)c1nnc2n1CCCCC2	5069637	PJFPOUQOHKQYGA-FMIVXFBMSA-N	284.388	3.439	50	40	CGGB	
O=C(N/N=C/c1ccoc1)c1ccc(Cl)c(Cl)c1	20435689	FCGNVBNOXVRGQO-GIDUJCDVSA-N	283.114	3.350	50	40	CGGB	
C[C@@H](Cl)C(=O)c1ccc(NC(=O)C(C)(C)C)cc1	3327237	ZXASFXRYFMHNJF-SECBINFHSA-N	267.756	3.481	50	40	CGGB	
O=C(Cl)[C@@H]1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1	45958421	GYVNVOVQOHHLBA-GFCCVEGCSA-N	299.757	3.057	50	40	CGGB	
FC(F)(F)[C@H]1CC[C@H](I)C1	256050332	DQNJZRXZYQXECL-WHFBIAKZSA-N	264.028	3.152	50	40	CGGB	
CCOc1ccc(C(=O)N(CCCl)CCCl)cc1	1724228	XRBIJFJTYIFNFI-UHFFFAOYSA-N	290.190	3.005	50	40	CGGB	
CC/C(=N\NC(=O)c1ccncc1)c1ccc(Cl)cc1	4742660	KZBWAKFYRLIGJH-NBVRZTHBSA-N	287.750	3.279	50	40	CGGB	
CCOC(=O)c1cccc(C(=O)[C@H](Cl)CC)c1	575362324	UUWJTYOHCVYUGT-LLVKDONJSA-N	254.713	3.063	50	40	CGGB	
N#C/C(=C\c1ccc2c(c1)OCO2)C(=O)c1ccccc1	5785727	FXLUHVPJUVHQOR-RIYZIHGNSA-N	277.279	3.205	50	40	CGGB	
CC1(C)CC(=O)C/C(=N\NC(=O)[C@H]2C[C@H]2c2ccccc2)C1	103347587	NJIUMOBBPJKDDT-HXNCVPNASA-N	298.386	3.042	50	40	CGGB	
Cc1cc(C=C(C#N)C#N)c(C)n1Cc1ccco1	13141413	LFBPRJNXLMXZJK-UHFFFAOYSA-N	251.289	3.177	50	40	CGGB	
N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2	409361495	HLHHPNKNZOLMCK-MLPAPPSSSA-N	294.266	3.388	50	40	CGGB	
CC(C)C(=O)N/N=C/c1ccc(OCc2ccccc2)cc1	327416	VFTJXUCVAZTHIS-XDHOZWIPSA-N	296.370	3.372	50	40	CGGB	
O=C(N/N=C1/C[C@H]2CC=C[C@H]12)c1ccccc1Cl	13138909	XDJIYQIZDCYLGM-UUAQCMHYSA-N	260.724	3.022	50	40	CGGB	
CCCCN(CCCC)NC(=O)c1ccc([N+](=O)[O-])cc1	5309081	KZMRBTYRZKFVSY-UHFFFAOYSA-N	293.367	3.142	50	40	CGGB	
CC(C)=NNC(=O)c1ccc(OCc2ccccc2)cc1	4698792	YTYRNHFYVJLVEX-UHFFFAOYSA-N	282.343	3.391	50	40	CGGB	
O=C(CCl)Nc1nnc(SCc2ccccc2)s1	9690949	ONHPCRFQRMOKST-UHFFFAOYSA-N	299.808	3.008	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1C)c1cccc([N+](=O)[O-])c1	62043	CMLWMUUNECBXEM-SFQUDFHCSA-N	297.314	3.057	50	40	CGGB	
C/C(=N/NC(=O)Cc1cccs1)c1ccc(Cl)cc1	16712342	ZQRQVKSJVCTPOP-YBEGLDIGSA-N	292.791	3.484	50	40	CGGB	
O=[P@]1(c2ccccc2)C=Cn2c1cc1c2CCCC1	3174429	IWPDNKQNLZDWTM-IBGZPJMESA-N	269.284	3.123	50	40	CGGB	
C[C@H](Oc1ccccc1)C(=O)NN=C/C=C/c1ccccc1	245241741	OBNPPHAEQOBVNK-MHBSFICBSA-N	294.354	3.269	50	40	CGGB	
Cc1ccc2nc(C)c(C(=O)N/N=C/c3ccco3)cc2c1	366202	ZHTBYTOGZLZSFF-VCHYOVAHSA-N	293.326	3.209	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@H]2CC[C@@H]1C2)c1c[nH]c2ccccc12	482658	MPCFNUBUCZFVAW-PGWMKHBHSA-N	281.359	3.320	50	40	CGGB	
CCn1cccc1/C=C(/C#N)C(=O)N[C@@H](C)c1ccccc1	409243671	ZKPYVQPZKHTOIL-QXPQOBGOSA-N	293.370	3.292	50	40	CGGB	
Cc1ccc(N2CCCC2)c(NC(=O)[C@H](C)Cl)c1	34776669	NFBABIALNTXKJP-NSHDSACASA-N	266.772	3.161	50	40	CGGB	
CCOC(=O)c1cccc(C(=O)[C@@H](Cl)CC)c1	575362326	UUWJTYOHCVYUGT-NSHDSACASA-N	254.713	3.063	50	40	CGGB	
COC(=O)c1cccc(-c2ccc(C(=O)Cl)o2)c1	8729574	RJYHRADWBBUYDI-UHFFFAOYSA-N	264.664	3.112	50	40	CGGB	
C[C@@]1(c2ccccc2)CC(c2ccccc2)=C(C#N)C(=O)N1	164413	QTMKNCZDUKCLAQ-IBGZPJMESA-N	288.350	3.399	50	40	CGGB	
CCC/C(=N\NC(=O)c1cccnc1)c1ccccc1	4949449	LYVDDNCJHQFCFO-OBGWFSINSA-N	267.332	3.016	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1ccccc1OCC(C)C	6940081	FONAQIVHWHODRB-ZROIWOOFSA-N	273.332	3.191	50	40	CGGB	
CC(C)(C)OC(=O)NCC12CC(CBr)(C1)C2	616582104	CUIQTXBNBVRFKY-UHFFFAOYSA-N	290.201	3.076	50	40	CGGB	
CCO/C=C(/C#N)S(=O)(=O)c1ccc2ccccc2c1	2170064	DARPYRSDRJYGIF-PTNGSMBKSA-N	287.340	3.015	50	40	CGGB	
O=C1O[C@H](Br)c2ccc(C(F)(F)F)cc21	149111830	MKXCKQFOUUFTPB-ZETCQYMHSA-N	281.027	3.269	50	40	CGGB	
C[C@H](Br)C(=O)c1ccc2ncccc2c1	5929381	IFUASTAZICBMHG-QMMMGPOBSA-N	264.122	3.201	50	40	CGGB	
CCCOc1ccc(/C=N/NC(=O)Cc2ccccc2)cc1	5431646	YPAFIKALZOXVDL-XMHGGMMESA-N	296.370	3.168	50	40	CGGB	
O=C(CCCCBr)c1ccc2c(c1)OCCO2	575356937	NCCKDBXNTBIVSE-UHFFFAOYSA-N	299.164	3.206	50	40	CGGB	
Cc1cc(C(=O)O)ccc1-c1ccc(C=C(C#N)C#N)o1	566205	UXFKNNHOZLPDND-UHFFFAOYSA-N	278.267	3.384	50	40	CGGB	
Cc1ccc(-c2ccc(/C=C(\C#N)C(N)=S)n2C)cc1	13477941	IRQWOJMMSKLDJQ-UKTHLTGXSA-N	281.384	3.194	50	40	CGGB	
Cn1ccc(NC(=O)CCCC[C@@H]2CCSS2)n1	25395984	PUKVJOMBRAFKNB-SNVBAGLBSA-N	285.438	3.073	50	40	CGGB	
N#CS[C@H]1C(=O)Nc2ccccc2N=C1c1ccccc1	5946739	TZKRAVJSKONQDG-OAHLLOKOSA-N	293.351	3.342	50	40	CGGB	
Cn1cc(/C=N/NC(=O)c2cccs2)c2ccccc21	251131	LYAFPRADHVEKKQ-CXUHLZMHSA-N	283.356	3.004	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)COc2ccccc2)c(C)c1C	58927904	MFZNDXQQHALDNW-YBFXNURJSA-N	296.370	3.141	50	40	CGGB	
CCCOc1ccc2ccccc2c1/C=C(/C#N)C(=O)NC	409008093	TUMHCRBCZVOKSS-KAMYIIQDSA-N	294.354	3.282	50	40	CGGB	
COc1ccc2[nH]cc(C(=O)C(Cl)Cl)c2c1	199742357	QAWBMBBJMZFIKW-UHFFFAOYSA-N	258.104	3.163	50	40	CGGB	
CC(/C=C/c1ccco1)=N/NC(=O)Cc1cccs1	175268	WWZGIVAVMKNQTL-XQPUDBDJSA-N	274.345	3.089	50	40	CGGB	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1	5723052	QEXDYRFTUMHTEQ-GXDHUFHOSA-N	278.267	3.385	50	40	CGGB	
N#C/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)O	163676	YQASXVJGRZKXLK-XNTDXEJSSA-N	279.295	3.257	50	40	CGGB	
O=C(O)CCCc1ccc(N(CCF)CCCl)cc1	1752323	OWBUABLEZFMTMG-UHFFFAOYSA-N	287.762	3.109	50	40	CGGB	
COc1cc2c(cc1/C=C(\C#N)c1ccccc1)OCO2	798108	OAYPLLQCHXGEER-VGOFMYFVSA-N	279.295	3.488	50	40	CGGB	
CC[C@H](Br)C(=O)N(CC)Cc1ccccc1	45796272	HYDMJOJRVVQTMI-LBPRGKRZSA-N	284.197	3.209	50	40	CGGB	
CCOC(=O)[C@@]12CC[C@](C)([C@@H]1Br)C2(C)C	103708492	PVVFCCWEDBKAKD-XXILOJSOSA-N	275.186	3.139	50	40	CGGB	
C[C@H](/C=N/NC(=O)c1ccccc1[N+](=O)[O-])c1ccccc1	5528668	KOKPNDUDCSDUMP-PBSOMRJOSA-N	297.314	3.114	50	40	CGGB	
N#C/C(=C/c1cccc(O)c1)C(=O)Nc1ccc(F)cc1	16399462	WNZVACITLPRDJL-WQLSENKSSA-N	282.274	3.077	50	40	CGGB	
CC/C(=N\NC(=O)C1CC1)c1ccc2cc(OC)ccc2c1	8103948	JJPNEJKDUIKBRQ-HTXNQAPBSA-N	296.370	3.489	50	40	CGGB	
C=CCN(C(=O)[C@@H](Br)CC)c1ccccc1	67172909	OYESNADVCHVYMZ-LBPRGKRZSA-N	282.181	3.379	50	40	CGGB	
N#C/C(=C/c1cccc(O)c1)c1nc2ccccc2[nH]1	31429761	BLFUYBIEEJPBKL-WQLSENKSSA-N	261.284	3.333	50	40	CGGB	
C[C@H](NC(=O)/C(C#N)=C/c1ccccc1)c1ccccc1	5662455	KYKHXWJYXRFVHT-IQGJIOQQSA-N	276.339	3.471	50	40	CGGB	
CC/C(=N/NC(=O)C1[C@H]2CCCC[C@@H]12)c1ccc(O)cc1	17888566	BZWAQTKHDZAZRU-GTDGQNQJSA-N	286.375	3.059	50	40	CGGB	
O[C@](CCl)(c1ccccc1)C(F)(F)C(F)(F)F	44076455	XCSPJJHZCFTFQN-MRVPVSSYSA-N	274.616	3.311	50	40	CGGB	
C[C@H](Oc1ccccc1)C(=O)N/N=C\C=C\c1ccccc1	12364844	OBNPPHAEQOBVNK-QCPHGQTCSA-N	294.354	3.269	50	40	CGGB	
N#C/C(=C/c1ccccc1)c1ncnc(Cl)c1C#N	78549817	YDJCLUIXEYJHAN-WDZFZDKYSA-N	266.691	3.066	50	40	CGGB	
C/C(CCc1ccccc1)=N\NC(=O)COc1ccccc1	408769332	RHSOGOROAKCOBE-XDJHFCHBSA-N	296.370	3.190	50	40	CGGB	
O=C(N/N=C/c1ccc(F)cc1F)c1ccc(Cl)cc1	3252303	LXJCXKHBJWKVMJ-QGMBQPNBSA-N	294.688	3.382	50	40	CGGB	
O=C(/C=C/c1ccccc1)NNc1ccc(Cl)cc1	3399291	MCKPRJFTTCSNAQ-IZZDOVSWSA-N	272.735	3.497	50	40	CGGB	
C[C@H]1CC(C)(C)N2C(=O)C(=C(C#N)C#N)c3cccc1c32	554799	BQOXTDVYYDXDBE-JTQLQIEISA-N	277.327	3.120	50	40	CGGB	
C[C@@H]1C[C@@H](CBr)N(C(=O)OC(C)(C)C)C1	952958965	WUARHZWSFMJLHR-BDAKNGLRSA-N	278.190	3.027	50	40	CGGB	
Cc1ccccc1OCC(=O)N/N=C1/CCCC[C@@H]1C	32573488	SMGURYIJVKOUFU-SEQUMDBASA-N	274.364	3.056	50	40	CGGB	
O=C(O)/C=C\c1cccc(N(CCCl)CCCl)c1	104367296	JSOYXXMBUBXHOG-PLNGDYQASA-N	288.174	3.068	50	40	CGGB	
COc1ccccc1NC(=O)Cc1nc(CCl)cs1	3887451	FABYXPPCSPQKEY-UHFFFAOYSA-N	296.779	3.072	50	40	CGGB	
CCC1CCC(=NNC(=O)c2cccc(C)c2O)CC1	17007306	NPLSULRGXNVTMS-UHFFFAOYSA-N	274.364	3.387	50	40	CGGB	
BrC1CCN(Cc2ccccc2)CC1	73652917	BIVWVMVLXIUILP-UHFFFAOYSA-N	254.171	3.046	50	40	CGGB	
Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2ccncc2)c1	408818335	XOSNCIPUNYEPBC-XNTDXEJSSA-N	277.327	3.244	50	40	CGGB	
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\c1ccc(F)cc1	408718206	ARKQPFCUHVXHMV-SPLXDCTISA-N	274.339	3.102	50	40	CGGB	
CCCCOC(=O)OC[C@@H](Br)C(F)(F)F	1083809090	CDKYJERDYXNTDF-ZCFIWIBFSA-N	293.079	3.266	50	40	CGGB	
Cc1occc1C(=O)N/N=C/c1cccc(C(F)(F)F)c1	41209	UJBJEJFWSMPLHR-QGMBQPNBSA-N	296.248	3.371	50	40	CGGB	
C[C@@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1ccccc1F	3259708	DZNBXEIKFUIGLO-VSXNHXORSA-N	286.350	3.428	50	40	CGGB	
CCOC(=O)NN(C/C=C(/C)Cl)C/C=C(\C)Cl	17377530	VOBVNJBBCQSCRJ-VTBWALSUSA-N	281.183	3.235	50	40	CGGB	
C/C(=N\NC(=O)c1ccncc1)C12CC3CC(CC(C3)C1)C2	4737780	ODJSQFFFYMTPSX-UDWIEESQSA-N	297.402	3.404	50	40	CGGB	
COc1ccccc1NC(=O)/C(C#N)=C\c1ccc(F)cc1	48287452	NBXHGUYJCXGHFY-RAXLEYEMSA-N	296.301	3.380	50	40	CGGB	
O=C(OCc1ccccc1)N1CCCC[C@H]1CCl	71373279	HQOATBDYNXZHJN-ZDUSSCGKSA-N	267.756	3.417	50	40	CGGB	
C/C(=N\NC(=O)CNc1ccccc1Cl)C(C)(C)C	4699947	LRLTWXXHDLCJCR-LICLKQGHSA-N	281.787	3.290	50	40	CGGB	
Cc1ccc(S[C@H](C)C(=O)N/N=C/c2ccncc2)cc1	409121799	XYQNZFCCCFZITE-VBEHJTROSA-N	299.399	3.021	50	40	CGGB	
CC1CCN(c2ccccc2NC(=O)[C@@H](C)Cl)CC1	34776713	ROXMXJLWAOBONP-GFCCVEGCSA-N	280.799	3.489	50	40	CGGB	
Cn1c(SCCCCl)nnc1-c1ccccc1	145327422	SFFICQYOGTUNMD-UHFFFAOYSA-N	267.785	3.203	50	40	CGGB	
N#C/C(=C/c1ccc(F)cc1)c1nnc2n1CCCCC2	3893065	XSBJEEJWXFSGTA-RAXLEYEMSA-N	282.322	3.208	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C)c1ccccc1	100176986	DKRWRDYTHLLZCM-JBXNTFBASA-N	270.376	3.353	50	40	CGGB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC(=O)c1cccnc1)C2	20908374	JRXFCJXZRJMMRS-XKPXMVKTSA-N	271.364	3.014	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(F)cc1)c1cccs1	5381823	BPEMPPXZLPRQGU-OQLLNIDSSA-N	262.309	3.041	50	40	CGGB	
COc1ccc(Br)cc1/C=C/C(=O)Cl	2578565	VERLVKJZLKLUAE-GORDUTHDSA-N	275.529	3.236	50	40	CGGB	
CCCCOc1ccc2ccccc2c1/C=N/NC(C)=O	409015597	OMEBXYIVBHBSFV-LDADJPATSA-N	284.359	3.489	50	40	CGGB	
CCO[Si](/C=C\c1ccc2c(c1)CC2)(OCC)OCC	212581385	ACGHDHBFJDZRFF-QXMHVHEDSA-N	292.451	3.386	50	40	CGGB	
BrCC[C@H](Br)C1CCC1	252483332	DZCVPSRIHSFZSX-ZETCQYMHSA-N	255.981	3.335	50	40	CGGB	
Cc1cccc(NC(=O)O/N=C(\Cl)CCl)c1	100228756	ZMODQGOTOBSTQO-ZROIWOOFSA-N	261.108	3.335	50	40	CGGB	
CCC(CC)=NNC(=O)c1ccccc1Br	5159528	BUHMHEQTIRLPCV-UHFFFAOYSA-N	283.169	3.355	50	40	CGGB	
COc1ccc(C(=O)N/N=C/c2ccc(C)c(C)c2C)cc1	58927992	ZNNKVRHFJMURSP-YBFXNURJSA-N	296.370	3.384	50	40	CGGB	
Cc1ccc(C(=O)/C(C#N)=C2\Nc3ccccc3N2C)cc1	100812923	AKVFZAZJCMUJGT-NBVRZTHBSA-N	289.338	3.475	50	40	CGGB	
Cc1cc(C)nc(NNC(=O)c2ccc(C(C)(C)C)cc2)n1	13007491	ZOMNOWFQVLDIJV-UHFFFAOYSA-N	298.390	3.148	50	40	CGGB	
CC1(C)[C@@H](Cl)C1(Br)Br	162160	YSPBDBYOWIVGOA-GSVOUGTGSA-N	262.372	3.120	50	40	CGGB	
O=C(N/N=C/c1ccccc1OC(F)F)c1cccs1	3282284	DQOLQCJFZOBQQJ-LZYBPNLTSA-N	296.298	3.113	50	40	CGGB	
O=S(=O)(C(N=C=S)=C(Cl)Cl)c1ccccc1	2686666	SJMGNBGXIQPMOV-UHFFFAOYSA-N	294.184	3.167	50	40	CGGB	
Cc1ccc(C2=CS/C(=C(\C#N)C(=O)CCl)N2)cc1	13123399	JNAQTWNLBNLNIG-SDNWHVSQSA-N	290.775	3.173	50	40	CGGB	
O=C(CCl)O[C@@H]1CCCC[C@H]1c1ccccc1	1586566	MBVXBOPJPQOKSX-QWHCGFSZSA-N	252.741	3.495	50	40	CGGB	
Clc1ncnc2sc(CBr)cc12	34133526	SUKISGZALSMAEM-UHFFFAOYSA-N	263.547	3.240	50	40	CGGB	
CC(=O)N/N=C/c1cc(C)n(-c2cc(C)cc(C)c2)c1C	28216674	UQBKNAOMSRVUTF-VCHYOVAHSA-N	283.375	3.181	50	40	CGGB	
C/C(=N\NC(=O)C1CC1)c1ccc(C(C)(C)C)cc1	5164146	FDTFTYNVNIKHDN-GZTJUZNOSA-N	258.365	3.234	50	40	CGGB	
O=C(CCl)N(CC1CCCC1)c1ccc(O)cc1	199757858	PJKXPTVTPYBCAG-UHFFFAOYSA-N	267.756	3.154	50	40	CGGB	
O=C(CBr)Cc1ccc(C(F)(F)F)cc1	84193884	QVJFVYGTRGRYPM-UHFFFAOYSA-N	281.071	3.212	50	40	CGGB	
O=C1C(Cl)=C(NCCCCCl)C(=O)c2ccccc21	100253822	WEABENYGMJIMJW-UHFFFAOYSA-N	298.169	3.125	50	40	CGGB	
O=C(CCl)Nc1ncc(Cc2ccccc2F)s1	4510725	XNPQLFROVLAEPH-UHFFFAOYSA-N	284.743	3.050	50	40	CGGB	
CCOC(=O)/C(C#N)=C1/C=C(C)OC(c2ccccc2)=C1	5716369	WZMOPLLKZBPRNH-PFONDFGASA-N	281.311	3.345	50	40	CGGB	
Cc1ccsc1/C=N\NC(=O)Nc1ccccc1	13112140	VVTAECLNQBMYGB-ZROIWOOFSA-N	259.334	3.212	50	40	CGGB	
O=C(N/N=C/c1ccc(Cl)s1)c1cccs1	369455	BUGOOFSOJZTYDK-WUXMJOGZSA-N	270.766	3.227	50	40	CGGB	
N#C/C(=C\Nc1cccc(C#N)c1)C(=O)Nc1ccccc1	57413954	ARZXVTHNKJFJJL-WYMLVPIESA-N	288.310	3.016	50	40	CGGB	
N#CC1=C(N)OC2=C(CCCC2)[C@H]1c1ccccc1	4293333	ZXQHIGYTTMBISV-OAHLLOKOSA-N	252.317	3.322	50	40	CGGB	biogenic
CCOC(=O)/C(C#N)=C/c1c(OC)ccc2ccccc12	7143974	JNHUGGFMTBSINS-JLHYYAGUSA-N	281.311	3.318	50	40	CGGB	
O=C(N/N=C/c1ccc(Cl)s1)c1cccc(F)c1	5671244	QTILSPRVLNQPLW-VIZOYTHASA-N	282.727	3.305	50	40	CGGB	
Cc1cc(C)cc(O[C@H](C)C(=O)N/N=C\CC(C)C)c1	11582375	SBKBUULMXGOCAV-IGYCIJMVSA-N	276.380	3.219	50	40	CGGB	
O=S1(=O)C[C@@]23C=CC=C[C@]2(CCCCC3)[C@@H]1Cl	104280562	UKXUMNISSSNTOH-JHJVBQTASA-N	272.797	3.043	50	40	CGGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccc([N+](=O)[O-])o1	408745196	QACMHQOZPYYMAR-FLIBITNWSA-N	297.270	3.042	50	40	CGGB	
CCCCCC[C@@H](CCl)OCCOCCOC	5418346	WWIMCOQCIINXQH-ZDUSSCGKSA-N	266.809	3.244	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/C=C/c2ccccc2)o1	3057253	SMBYWWDWICBTLR-FEPROMLASA-N	254.289	3.017	50	40	CGGB	
Cc1ccc([C@H]2C(C#N)=C(N)Oc3ccccc32)cc1	7516624	VYJVSPXUQOUWAJ-MRXNPFEDSA-N	262.312	3.213	50	40	CGGB	
Cc1ccc(NC(=O)CCCl)c(Br)c1	6271559	IMWZVINBPYOTCW-UHFFFAOYSA-N	276.561	3.325	50	40	CGGB	
C/C(=N\NC(=O)c1ccco1)c1ccccc1Cl	5382136	QJELSTIHRCCVON-OQLLNIDSSA-N	262.696	3.087	50	40	CGGB	
CC[C@H](C)Oc1ccccc1/C=N/NC(=O)c1cccnc1	408604129	STNNVVKZBZFIKM-HCZVKUGISA-N	297.358	3.023	50	40	CGGB	
Cc1ccc(N/C=C(\C#N)C(=O)Nc2ccccc2)cc1	57413863	FQUSHXFAAXYZEX-WYMLVPIESA-N	277.327	3.453	50	40	CGGB	
O=C(N/N=C1/C[C@H]2CC[C@H]1C2)c1ccc(OC(F)F)cc1	103677521	LWMYVTQPLFUGFR-ADDLMTFNSA-N	294.301	3.194	50	40	CGGB	
CCCCc1ccc(/C=N/NC(=O)c2ccncc2)cc1	3152910	FYXDYAZNCKNRKL-CPNJWEJPSA-N	281.359	3.188	50	40	CGGB	
O=S(=O)(c1ccc(Cl)cc1)[C@H]1CCC[C@@H]1Cl	1700475	FYLIEJQKDACWFR-QWRGUYRKSA-N	279.188	3.274	50	40	CGGB	
C=C(C)[C@@H](O)[C@H](Cl)c1c(OC)ccc2ccc(=O)oc12	5158385	HROGOCUMIJWOHN-ZIAGYGMSSA-N	294.734	3.019	50	40	CGGB	biogenic
COc1ccc(N(CC(C)(C)C)C(=O)CCl)cc1OC	199755172	PCNNJJMLBROJQS-UHFFFAOYSA-N	299.798	3.322	50	40	CGGB	
Oc1ccc(NC[C@H](Br)C(F)(F)F)cc1	1083811683	CTJFXSRXGSIZSQ-QMMMGPOBSA-N	284.075	3.130	50	40	CGGB	
COC(=O)/C(C#N)=C1\SC=C(C)N1c1ccccc1	535738	WQXDBLHDFLNWFB-SEYXRHQNSA-N	272.329	3.009	50	40	CGGB	
CC(=O)OCc1c(C)cc(C)c(C=C(C#N)C#N)c1C	322567	NHNKFYYJIIJCOJ-UHFFFAOYSA-N	268.316	3.106	50	40	CGGB	
O=C(O)/C=C/c1cccc(N(CCCl)CCCl)c1	1677428	JSOYXXMBUBXHOG-SNAWJCMRSA-N	288.174	3.068	50	40	CGGB	
COc1c2c(cc3ccc(=O)oc13)[C@@H](Cl)[C@@H](Cl)O2	1677693	XCBPACKOKJGRGO-PELKAZGASA-N	287.098	3.039	50	40	CGGB	
COc1ccc(OC)c(N/C=C(/C#N)C(=O)C(C)(C)C)c1	100944504	MFBYTFIUHMHGDI-KHPPLWFESA-N	288.347	3.138	50	40	CGGB	
Cc1ccc(C(=O)N/N=C2\C[C@H]3CC[C@@H]2C3)cc1C	6277984	QSIOOSCBYCZDEN-LTUGMUNRSA-N	256.349	3.209	50	40	CGGB	
COc1ccc2nc(NNC(=O)c3ccccc3)sc2c1	429767	KXCRFNIRGBBCCT-UHFFFAOYSA-N	299.355	3.062	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1nc2c(F)cc(F)cc2s1	20131997	VFUXAUDYTWJNQE-SCSAIBSYSA-N	276.695	3.140	50	40	CGGB	
CCOc1c(F)c(F)c(C(=O)Cl)c(F)c1F	8253296	ULAIZROHDGHLJU-UHFFFAOYSA-N	256.582	3.021	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1ccc(C(F)(F)F)cc1	33364535	LTVGCUOWZGIJQG-YFHOEESVSA-N	269.222	3.175	50	40	CGGB	in-vitro
C[C@@H](Br)C(=O)c1ccc(OC(F)F)cc1	3268018	HOLWNEDFOPNMTE-ZCFIWIBFSA-N	279.080	3.254	50	40	CGGB	
CCOC(=O)/C(C#N)=C/Nc1cccc(C(F)(F)F)c1	16712659	FNHPLXBWPGHIAL-CMDGGOBGSA-N	284.237	3.088	50	40	CGGB	
Cc1cccc(OCC(=O)N/N=C/[C@@H](C)c2ccccc2)c1	4132016	VUOFPMAFHQSNCO-IYSPOMMRSA-N	296.370	3.280	50	40	CGGB	
Cl[C@@H]1CCCC[C@H]1Sc1nnnn1-c1ccccc1	5668166	HAQCAOOTKPRGSU-VXGBXAGGSA-N	294.811	3.304	50	40	CGGB	
Clc1cc2nsnc2cc1CBr	161841	SRDXMTAJHJMAHM-UHFFFAOYSA-N	263.547	3.240	50	40	CGGB	
C[C@]1(NC(=O)CCl)CCCC[C@@H]1c1ccc(O)cc1	4754071	XVFVGJLHEVSBNH-HIFRSBDPSA-N	281.783	3.164	50	40	CGGB	
Cc1cc(Cl)cc2sc(NC(=O)CCl)nc12	20131745	XEBCDWMKOUOLMC-UHFFFAOYSA-N	275.160	3.435	50	40	CGGB	
CN(C)c1ccc(/C=N/NC(=O)[C@@H]2[C@@H]3CCCC[C@]32C)cc1	107903001	LAOJFHDFBWWCML-LTGPJGNYSA-N	299.418	3.029	50	40	CGGB	
O=C(NNc1nc2ccccc2o1)c1cccc(Cl)c1	3323942	JWGKSKZNUIWFAT-UHFFFAOYSA-N	287.706	3.238	50	40	CGGB	
Cc1cc(C)c2c(c1)/C(=N/NC(=O)c1cccnc1)CCC2	6528859	GQUGKMPWNYHAKY-LVZFUZTISA-N	293.370	3.169	50	40	CGGB	
C/C(=N\NC(=O)C1CCCCC1)c1ccc(F)cc1	5890252	DSGUVFVMBNSHKM-GZTJUZNOSA-N	262.328	3.246	50	40	CGGB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)c2ccncc2)C1	18163856	DFJXENPTGLEKTN-GBUWSYLDSA-N	269.348	3.100	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccco2)cc1C	7156685	LYGIDIUKTKUJNB-UKTHLTGXSA-N	266.300	3.442	50	40	CGGB	
CCOP(=O)(OCC)/C(C#N)=C\c1cccn1C	8665332	QNXRWHHBECUPNM-XFXZXTDPSA-N	268.253	3.156	50	40	CGGB	
C/C(=N\NC(=O)c1cccc([N+](=O)[O-])c1)c1cccc(C)c1	4156505	WUEFONBIBQJUSX-SFQUDFHCSA-N	297.314	3.057	50	40	CGGB	
CC(C)COc1ccc(/C=C(\C#N)C(=O)N2CCCC2)cc1	193407912	JXPXCWBSDOHFAW-LFIBNONCSA-N	298.386	3.251	50	40	CGGB	
C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C\c1ccc(F)cc1	96021373	BFIROOYMHLPYQG-APCBGKFJSA-N	286.350	3.428	50	40	CGGB	
COc1ccc(/C(C)=N/NC(=O)c2ccc(C)cc2)cc1	498325	LKECPIWZHVUTCU-QGOAFFKASA-N	282.343	3.158	50	40	CGGB	
CCCOc1ccc(Cl)cc1NC(=O)CCl	13609070	PLXSKRNJFFODIF-UHFFFAOYSA-N	262.136	3.306	50	40	CGGB	
Cc1ccccc1C(=O)N(C)N(C)C(=O)c1ccccc1C	18193486	CHQNLDGUQUUVQI-UHFFFAOYSA-N	296.370	3.063	50	40	CGGB	
CCOC(=O)c1ccccc1C(=O)[C@@H](Cl)CC	575361814	MOMWOFVSIIIQOO-NSHDSACASA-N	254.713	3.063	50	40	CGGB	
N#C/C(=C/c1ccccc1)C(=O)NC1CCCCCC1	3265324	OYSYMINHYKKOSI-QINSGFPZSA-N	268.360	3.433	50	40	CGGB	
CC(C)CNC(=O)CCCC[C@@H]1CCSS1	72777312	TZWGBWKYIFNTBM-LLVKDONJSA-N	261.456	3.473	50	40	CGGB	biogenic
CSc1ccc(/C=C(\C#N)C(=O)N2CCCCC2)cc1	44975878	QXIQWISVKKVNSJ-SDNWHVSQSA-N	286.400	3.328	50	40	CGGB	
C=CCSC1=C(C#N)[C@@H](c2ccc(C)cc2)CC(=O)N1	8972297	MYNGHHRUQQUTQY-CYBMUJFWSA-N	284.384	3.253	50	40	CGGB	
CCCCOC(=O)/C(C#N)=C\c1cc(C)c(O)c(C)c1	97990737	URTGMNBIDDREBI-ZROIWOOFSA-N	273.332	3.259	50	40	CGGB	
Cc1[nH]c2c(Cl)cccc2c1CCNC(=O)CCl	95482051	UMENMMLHHPJYEP-UHFFFAOYSA-N	285.174	3.027	50	40	CGGB	
COc1ccccc1CCCCI	642882512	FVSHXHUHDYZEDI-UHFFFAOYSA-N	290.144	3.453	50	40	CGGB	
O=C(Cl)CCc1c(F)c(F)c(F)c(F)c1F	8698340	ZREZSROHRNKDMF-UHFFFAOYSA-N	258.573	3.080	50	40	CGGB	
CC12[C@H]3CC(C[C@H]31)[C@]2(C)CI	100645069	RJDHYCCOLQYKMF-RTDTXEGNSA-N	262.134	3.104	50	40	CGGB	
O=C(CCCCl)Nc1ccc(Br)cc1	9267447	ZYJJWCIAHAJOMR-UHFFFAOYSA-N	276.561	3.407	50	40	CGGB	
CC(C)c1[nH]nc2c1[C@@H]([C@H]1C=CCCC1)C(C#N)=C(N)O2	13635926	HZGFNBZQOYQPBT-JQWIXIFHSA-N	284.363	3.059	50	40	CGGB	
CC(C)OC(=O)c1ccc(Cl)c(NC(=O)CCl)c1	4694535	HINHVLMEVVZERA-UHFFFAOYSA-N	290.146	3.083	50	40	CGGB	
COc1cc(/C=C(/C#N)c2cccc(C#N)c2)ccc1O	33567177	IDNKAFOHWNQLJB-CHHVJCJISA-N	276.295	3.337	50	40	CGGB	
Cc1[nH]c2ccccc2c1/C=C(/C#N)C(=O)NC1CCCC1	40570670	NOAKMSCNHUXORJ-RAXLEYEMSA-N	293.370	3.442	50	40	CGGB	
COc1ccc(C(=O)CCCCCl)c(OC)c1	80731578	GBMTZQZVMSMACW-UHFFFAOYSA-N	256.729	3.296	50	40	CGGB	
O=C(Cl)COc1ccc(Cc2ccccc2)cc1	40538115	WESSBNRBYSVZQU-UHFFFAOYSA-N	260.720	3.422	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)o1)c1ccc(C)cc1C	5538322	YLYGCXXEAVAOJU-GHRIWEEISA-N	270.332	3.359	50	40	CGGB	
O=C(c1ccccc1)[C@@H]1O[C@@]1(CCl)c1ccccc1	510006	DFVPJGHZWCBBRN-HOTGVXAUSA-N	272.731	3.402	50	40	CGGB	
Cl[C@@H]1CCCC[C@H]1SCCCC1OCCO1	1615958	BBGJAYJHCROJHF-GHMZBOCLSA-N	264.818	3.423	50	40	CGGB	
Cc1c(Cl)cccc1NC(=S)NNC(=O)CC(C)C	2784774	IPRZEFCYJGZAQZ-UHFFFAOYSA-N	299.827	3.012	50	40	CGGB	
Cc1cccc(C)c1NCC(=O)N/N=C\C=C\c1ccco1	13285916	ZBCJDABLXZCUTL-JEGATTRHSA-N	297.358	3.124	50	40	CGGB	
CC/C(C)=N\NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C	33613626	NYZORVGUZDXASK-FFCYNSPCSA-N	282.771	3.318	50	40	CGGB	
Fc1c(F)c(F)c(OCCBr)c(F)c1F	1627123	DZKOVQHPLXTXML-UHFFFAOYSA-N	291.013	3.156	50	40	CGGB	
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C\c1ccc(F)cc1	408718205	ARKQPFCUHVXHMV-FTJSCAINSA-N	274.339	3.102	50	40	CGGB	
N#C/C(=C/c1ccc(F)cc1)C(=O)c1ccc2c(c1)OCO2	48345227	QWPSUNKSIDXPLL-QPEQYQDCSA-N	295.269	3.344	50	40	CGGB	
CSc1ccc(/C=N\NC(=O)c2ccccc2)cc1	33286302	HXVQHSZRQBKHAU-WJDWOHSUSA-N	270.357	3.172	50	40	CGGB	
Cl[C@@H](CN1CCCCC1)[C@@H](Cl)CN1CCCCC1	1842979	ADLNXBULEZEJCE-KBPBESRZSA-N	293.282	3.173	50	40	CGGB	
O=C(N/N=C1/C[C@H]2C=CC[C@@H]12)c1ccc(Cl)cc1	6332113	RWSGAHNTQKGQJM-KTIPYJLNSA-N	260.724	3.022	50	40	CGGB	
N#CC(C#N)=Cc1ccc(Br)cc1F	377590	YKXHGAAQYXIMFI-UHFFFAOYSA-N	251.058	3.019	50	40	CGGB	biogenic
C[C@@](F)(Br)[C@@H](Br)C(F)(F)F	71790162	PIYSTBVKCZROID-GBXIJSLDSA-N	287.876	3.393	50	40	CGGB	
N#C/C(=C/c1ccccc1)[C@H](NO)Nc1ccccc1	1851305	WLNJVEPPXILBFD-QBOMHBFWSA-N	265.316	3.011	50	40	CGGB	
CCOc1ccc(CC(=O)N/N=C/c2ccccc2C)cc1	10475905	MUYFYUKJLMSMGQ-CPNJWEJPSA-N	296.370	3.087	50	40	CGGB	
O=C(N/N=C\c1ccc(Cl)c(Cl)c1)c1ccco1	101426416	DGPOESJBNMHHIQ-CHHVJCJISA-N	283.114	3.350	50	40	CGGB	
CCC/C(=N\NC(=O)c1cccnc1)c1ccc(C)s1	5792042	DQBWCIHQCSQYCN-GHRIWEEISA-N	287.388	3.386	50	40	CGGB	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=N\NC(=O)Nc1ccccc1	16102430	GHSZOMSBJBQPFH-GOSARRMJSA-N	299.374	3.189	50	40	CGGB	
Cc1ccc(N2CCCC2)c(NC(=O)[C@@H](C)Cl)c1	34776666	NFBABIALNTXKJP-LLVKDONJSA-N	266.772	3.161	50	40	CGGB	
Cc1cc(C(=O)NN)c(C)n1-c1cc(Cl)cc(Cl)c1	223704319	SGXYOWHWZZPAQN-UHFFFAOYSA-N	298.173	3.004	50	40	CGGB	
CC1=C(C#N)C(c2ccccc2F)C(C#N)=C(C)N1	19690564	DAMXVEHYYWIIHU-UHFFFAOYSA-N	253.280	3.108	50	40	CGGB	
COc1ccc(-c2csc(N(C)C(=O)CCl)n2)cc1	874602	PMPUDAHVXCBIIX-UHFFFAOYSA-N	296.779	3.020	50	40	CGGB	
O=C(NNc1ccccc1Cl)Nc1ccccc1	12767667	URTNLBBNCBFNKU-UHFFFAOYSA-N	261.712	3.489	50	40	CGGB	
CC(C)[C@@H](Br)C(=O)N1c2ccccc2C[C@H]1C	19482154	LINUSAIVNURIDZ-ZWNOBZJWSA-N	296.208	3.384	50	40	CGGB	in-vitro
CCCc1ccc(/C(C)=N\NC(=O)c2ccco2)cc1	5470293	UBRZEFQJAFRYRG-ATVHPVEESA-N	270.332	3.386	50	40	CGGB	
C[C@@H](Cl)C(=O)N1CCC(Cc2ccccc2)CC1	8183774	CQLIJZZEHQCIPO-GFCCVEGCSA-N	265.784	3.095	50	40	CGGB	
Cc1nc2cc(Cl)c(C(=O)Cl)cc2nc1C	225732316	RMFKLWCTBQZZJL-UHFFFAOYSA-N	255.104	3.279	50	40	CGGB	
ClCCN(CCCl)C[C@H]1CCCN2CCCC[C@H]12	254447442	CKMVJJWPYVVOEX-ZIAGYGMSSA-N	293.282	3.031	50	40	CGGB	
CCO[P@@](=O)(/C(C#N)=C(/O)CC)c1ccccc1	100803336	QVTPTCTVOIFNOL-QFQMRYFISA-N	265.249	3.330	50	40	CGGB	
O=C(N/N=C/[C@H]1C[C@H]2CC[C@H]1C2)c1c[nH]c2ccccc12	102590450	MPCFNUBUCZFVAW-XFEBIYRFSA-N	281.359	3.320	50	40	CGGB	
Cc1cc(/C=C(\C#N)C(=O)Nc2nccs2)cc(C)c1O	6948738	HTCNFCGEEHNYIV-KPKJPENVSA-N	299.355	3.011	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1ccccc1O[C@@H](C)CC	408601451	JYEBVZWMLCTKDL-GVIGZQTCSA-N	273.332	3.334	50	40	CGGB	
CCOCN(C(=O)CCl)c1c(CC)cccc1CC	72266513	YUOGZFIPLSQKQU-UHFFFAOYSA-N	283.799	3.377	50	40	CGGB	
COc1cc(/C=C/C#N)cc(Br)c1OC	8206707	ODPBWURHXUPMTD-ONEGZZNKSA-N	268.110	3.003	50	40	CGGB	
Cl[C@@H]1[C@@H]2[C@H]3[C@@H]4C5C6[C@@H](CC[C@H]6[C@H]6[C@@H](Cl)[C@H]2[C@@H]3[C@@H]56)[C@H]41	104289114	SMHJZFQASXJKMV-BFFYIOSNSA-N	281.226	3.471	50	40	CGGB	
O=C(N/N=C/c1cccs1)[C@H]1C[C@H]1c1ccccc1	5126318	HRCBXACBJFTMIL-UDKOXHGFSA-N	270.357	3.002	50	40	CGGB	
Cc1ccc(C(=O)/C(C#N)=C\c2ccc(O)cc2)cc1	96591933	ZCRIMGQGESGXJV-GDNBJRDFSA-N	263.296	3.491	50	40	CGGB	
CC(C)C(=O)N/N=C\c1c(Cl)cccc1Cl	408760716	GMQQCPGNVKFPRU-NSIKDUERSA-N	259.136	3.100	50	40	CGGB	
CCOc1ccccc1/C=N\NC(=O)c1ccc(C)cc1	33319096	BOKSAZADXWUEDP-PDGQHHTCSA-N	282.343	3.158	50	40	CGGB	
C[Si](C)(C)CCOC(=O)N(CCCl)CCCl	195751860	SXQOYJDYIVCQJB-UHFFFAOYSA-N	286.275	3.241	50	40	CGGB	
COc1ccc(C(=O)NN=C2CCCCCC2)cc1	5359301	AVGYIHJFOWZUON-UHFFFAOYSA-N	260.337	3.135	50	40	CGGB	
O=C(Oc1ccc([N+](=O)[O-])cc1)[C@@H]1C[C@@H]1c1ccccc1	60640	IRYHDWJCCUVCKC-HUUCEWRRSA-N	283.283	3.304	50	40	CGGB	
COc1cc(C)c(C(=O)[C@@H](C)Br)cc1C	4988673	OFWUBMOUIVHXFE-SECBINFHSA-N	271.154	3.278	50	40	CGGB	
Cc1ccc(OCc2nnc(CCl)o2)cc1C	20135833	UJYMPEBLMRGWHY-UHFFFAOYSA-N	252.701	3.004	50	40	CGGB	
C[C@@H](Cl)C(=O)c1cc(Br)ccc1F	36180217	CYDKGLZWAVHGLU-RXMQYKEDSA-N	265.509	3.398	50	40	CGGB	
Nc1nc(-c2ccc(F)cc2)c(N=C=S)s1	520986	KWMKDGVKTLOAFX-UHFFFAOYSA-N	251.311	3.266	50	40	CGGB	
CC[N+](C)(CC)CCOC(=O)c1ccc(N=C=S)cc1	1736528	PDBIPAOLKUUORO-UHFFFAOYSA-N	293.412	3.064	50	40	CGGB	
C[C@H](Br)C(=O)c1ccc(OCCF)cc1	72226514	GMUZXMROJSHPNS-QMMMGPOBSA-N	275.117	3.001	50	40	CGGB	
COc1cc(Cl)c(Br)cc1C(=O)Cl	45957428	YKMJSNNJDXFSEW-UHFFFAOYSA-N	283.936	3.490	50	40	CGGB	
Cc1cc(C(=O)CBr)ccc1Br	82048493	KFXVSKIKSXJAJS-UHFFFAOYSA-N	291.970	3.335	50	40	CGGB	
C=CCN1C=CC=C/C1=C(/C#N)C(=O)Nc1ccccc1C	257173768	WSEJKKWJMHLMBI-BMRADRMJSA-N	291.354	3.283	50	40	CGGB	
F[C@H](Cl)C(F)(OCC(F)(F)F)OCC(F)(F)F	95682183	OOOHGXYHBYKRDW-VKHMYHEASA-N	296.541	3.302	50	40	CGGB	
C/C(=N\NC(=O)COc1ccccc1C)c1ccc(C)cc1	5277261	BRAGQWYNMVKLBJ-XDJHFCHBSA-N	296.370	3.223	50	40	CGGB	
O=C(Cl)c1ccc2c(c1)OC(F)(F)[C@@](F)(Cl)O2	36458291	WHKLDALIUVQARO-QMMMGPOBSA-N	287.020	3.292	50	40	CGGB	
O=C(N/N=C\c1cccc(Cl)c1Cl)c1ccco1	30725401	BPKNBHHIPCWJBN-CHHVJCJISA-N	283.114	3.350	50	40	CGGB	
C[C@H](Cl)C(=O)N[C@H](C)c1cc2ccccc2o1	35222661	QXLMWDZQNXDGOC-DTWKUNHWSA-N	251.713	3.237	50	40	CGGB	in-vitro
CCN(CC)c1ccc(C(=O)N/N=C2\C=C(C)CC2)cc1	5609464	YILNAFUYVVQBEA-SDXDJHTJSA-N	285.391	3.359	50	40	CGGB	
O=C(N/N=C1\C[C@H]2C=CC[C@H]12)c1ccc2ccccc2c1O	17022867	SJIRYCGTTPHHJR-MMTAYPJXSA-N	292.338	3.227	50	40	CGGB	
COc1cccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)c1	408544570	UVTFQMZNFMHDMN-DHDCSXOGSA-N	279.295	3.458	50	40	CGGB	
O=[N+]([O-])[C@H](Cl)[C@H](Cl)c1ccc(Cl)cc1	1691505	GQPCTFIMQOYHFL-SFYZADRCSA-N	254.500	3.462	50	40	CGGB	
CCCC(CCC)=NNC(=O)c1ccc2c(c1)OCO2	6039114	CLFIFCFGOBBDIE-UHFFFAOYSA-N	276.336	3.101	50	40	CGGB	
CSc1ccc(/C=N\NC(=O)Cc2ccccc2)cc1	33322895	CJOKUDFDZLJPBK-ATVHPVEESA-N	284.384	3.101	50	40	CGGB	
C[C@@H](Cl)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2	35222667	BIHJSEKPLJLDBH-GHMZBOCLSA-N	265.784	3.370	50	40	CGGB	
COc1cccc(NC(=O)/C(C#N)=C/c2ccccc2)c1	4069890	BLJJMXFNNGDJNV-GXDHUFHOSA-N	278.311	3.241	50	40	CGGB	
O=C(N/N=C/c1ccc(O)cc1)c1cccc2ccccc12	5704982	BKFVTRQXEKTFOD-XDHOZWIPSA-N	290.322	3.309	50	40	CGGB	
Cc1ccccc1-c1nnc(NC(=O)[C@H](C)Cl)s1	4079069	JXLHARRBBAGJNO-QMMMGPOBSA-N	281.768	3.079	50	40	CGGB	
COC(=O)[C@H](Cc1cc(Cl)ccc1Cl)SC#N	528103	YJIASSPARVAAEH-JTQLQIEISA-N	290.171	3.292	50	40	CGGB	
COc1cccc(C(=O)N/N=C(\C)c2cc(C)ccc2C)c1	59922523	UIYPRVQUVTVWDD-XMHGGMMESA-N	296.370	3.466	50	40	CGGB	
COC(=O)c1ccc(/C=C(\C#N)C(=O)c2ccsc2)cc1	44027993	HFFBVFVQLHHMDA-RIYZIHGNSA-N	297.335	3.325	50	40	CGGB	
O=C(O)[C@H](Br)Cc1ccc(Cl)c(Cl)c1	2807772	QFOGJPHPFFJOSC-ZCFIWIBFSA-N	297.963	3.384	50	40	CGGB	
COc1cc2c(cc1/C=C(\C#N)c1ccccn1)O[C@H](C)C2	9366387	BZJRDBOPJAFFCC-AZZDOICSSA-N	292.338	3.478	50	40	CGGB	
CC/C(C)=N/NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C	4738161	NYZORVGUZDXASK-HPUUJOOBSA-N	282.771	3.318	50	40	CGGB	
CCOC(=O)[C@H](Cl)Cc1ccc(Br)cc1	96517735	WWAAJTKWOLDQIB-SNVBAGLBSA-N	291.572	3.162	50	40	CGGB	
COc1ccc(/C=N\NC(=O)c2cc3ccccc3o2)cc1	33307900	TWCPQQSUJNWNEL-WQRHYEAKSA-N	294.310	3.205	50	40	CGGB	
Cc1c(NC(=O)CCl)cccc1N1CCCCC1	34776693	XXOWHMKEWWADQV-UHFFFAOYSA-N	266.772	3.163	50	40	CGGB	
O=C(NN=C1CCCCCC1)c1cccc([N+](=O)[O-])c1	5671412	JHIAXQROVXXFCV-UHFFFAOYSA-N	275.308	3.035	50	40	CGGB	
COc1c(F)cc(F)cc1C(=O)C(C)(C)CCl	575358304	RAQGGAKXWMXATN-UHFFFAOYSA-N	262.683	3.421	50	40	CGGB	
N#C/C(=C\c1cccs1)C(=O)NC1CCCCC1	1450775	CKNAFQHCKSSBLJ-PKNBQFBNSA-N	260.362	3.104	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@@H]1C[C@@H]1c1ccccc1	100454762	MAYMNKZQJBDATR-VQGHURTISA-N	282.387	3.328	50	40	CGGB	
Cc1ccc(/C=N\NC(=O)c2ccc3ncccc3c2)cc1	29763667	SNJLVSPGTXMNEK-NDENLUEZSA-N	289.338	3.307	50	40	CGGB	
CCCCC(=O)N/N=C(\C)CC(=O)Nc1cccc(C)c1	4402103	SFRGTVOJUUKRRK-QGOAFFKASA-N	289.379	3.006	50	40	CGGB	
O=P(CCl)(c1ccccc1)c1ccccc1	3163518	IGPFFLDNJJJXHV-UHFFFAOYSA-N	250.665	3.197	50	40	CGGB	biogenic,in-vitro
CC(C)/C=N/NC(=O)Cc1cccc2ccccc12	5841220	XFBWHXLCXQOWIB-GZTJUZNOSA-N	254.333	3.140	50	40	CGGB	
Cc1ccc(C(=O)N/N=C2/C[C@@H]3CC[C@H]2C3)cc1C	13966206	QSIOOSCBYCZDEN-OJVXUPTESA-N	256.349	3.209	50	40	CGGB	
O=C(N/N=C/c1ccccc1)c1cccc(Cl)c1	341568	ZIPFABKHIXMJBE-MHWRWJLKSA-N	258.708	3.104	50	40	CGGB	
O=C(CCl)N1N=C(c2ccco2)C[C@@H]1c1cccs1	4204712	ZBZGUXCOHGXIRI-SNVBAGLBSA-N	294.763	3.258	50	40	CGGB	
COc1cc2c(cc1/C=C(\C#N)c1ccccn1)O[C@@H](C)C2	9366388	BZJRDBOPJAFFCC-AAWHYMEISA-N	292.338	3.478	50	40	CGGB	
O=C(CCCCCl)c1ccc2c(c1)OCCO2	168001437	QBFHPAOUYOCMKB-UHFFFAOYSA-N	254.713	3.050	50	40	CGGB	
CC1(CCC(=O)O[Si](C)(C)C(C)(C)C)OCCO1	196400905	FSZLWTXJJFRRNL-UHFFFAOYSA-N	274.433	3.078	50	40	CGGB	in-vitro
CC(C)(C)OC(=O)N/N=C\c1c(F)cccc1Cl	4513635	RWXGYNNYAUUSIK-CHHVJCJISA-N	272.707	3.338	50	40	CGGB	
CCn1ncc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1C	6412720	FFCBTALEGQEMHC-XYOKQWHBSA-N	277.331	3.152	50	40	CGGB	
CC(C)(C)c1ccc(C(=O)N/N=C/c2cccnc2)cc1	43368	WNGQFSNMADSFMG-XDHOZWIPSA-N	281.359	3.143	50	40	CGGB	
N#C/C(=C\c1cccc(O)c1)c1nc(O)c2ccccc2n1	22748357	LZRMOFOYRUBSNY-XYOKQWHBSA-N	289.294	3.105	50	40	CGGB	
CC1(C)CC(=O)C/C(=N\NC(=O)c2c[nH]c3ccccc23)C1	105838299	XTFCZDIQUGJKIK-YBFXNURJSA-N	297.358	3.033	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2ccc(O)cc2O)cc1OC	6490728	REDDWXPKXZTLLI-NTUHNPAUSA-N	297.310	3.179	50	40	CGGB	
O=C(CSc1ccc(Cl)cc1)NN=C1CCCC1	7993692	YWKLUYOXAZJJLN-UHFFFAOYSA-N	282.796	3.478	50	40	CGGB	
C/C(=N/NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(F)cc1	13325298	DFDBIXCFGJMKRG-KKQVRFOCSA-N	296.345	3.470	50	40	CGGB	
O=C(Cl)/C=C\c1ccc(F)c(Br)c1	33369317	HFINYPSPUVAVCC-RQOWECAXSA-N	263.493	3.367	50	40	CGGB	
O=C(N=C=S)c1ccc(Cl)cc1Br	73638361	UNBJJHSOQVQPPZ-UHFFFAOYSA-N	276.542	3.346	50	40	CGGB	
CCN(C(=O)CCl)c1cccc2c(O)cccc12	199758488	GIKXSUPLRYLDNH-UHFFFAOYSA-N	263.724	3.137	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccco2)c(C)c1	16991010	ZDLINDAHRXNJKY-UKTHLTGXSA-N	266.300	3.442	50	40	CGGB	
N#C/C(=C/c1cccc(F)c1)C(=O)NCCc1ccccc1	20663938	OUVIZCIDMRKSRB-WJDWOHSUSA-N	294.329	3.092	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C/c1ccccc1[N+](=O)[O-]	2582215	FFOBHYRKCYFUFD-DHZHZOJOSA-N	258.277	3.117	50	40	CGGB	
COc1ccccc1/C=C(\C#N)c1nnc2n1CCCCC2	7158919	FDGJJEVZRPZBGM-SDNWHVSQSA-N	294.358	3.077	50	40	CGGB	
Cc1ccccc1-c1nnc(NC(=O)[C@@H](C)Cl)s1	4079068	JXLHARRBBAGJNO-MRVPVSSYSA-N	281.768	3.079	50	40	CGGB	
Cc1ccsc1/C=C(\C#N)C(=O)NC1CCCCC1	2768353	JLKORNRKZHSALN-FMIVXFBMSA-N	274.389	3.412	50	40	CGGB	
N#C/C(=C\c1ccccc1OCC(=O)O)c1ccccc1	409050090	YSSPBFCDWHXAPG-XNTDXEJSSA-N	279.295	3.214	50	40	CGGB	
CC(C)(CCl)CN[C@H]1CCN(c2ccccc2)C1	95450157	WGJHAURPGPAFHZ-ZDUSSCGKSA-N	266.816	3.120	50	40	CGGB	
CCS/C(=C(\C#N)C(N)=O)c1ccc(-c2ccccc2)[nH]1	261206	OTGSDXCPMPWJSX-NTCAYCPXSA-N	297.383	3.155	50	40	CGGB	
C/C(=N\NC(=O)COC1=CCCCC1)c1ccccc1	5288216	JXRGWMFTWYFYPU-GHRIWEEISA-N	272.348	3.001	50	40	CGGB	
COc1cc(-c2nc(CCl)no2)ccc1OC(C)C	20285228	YCCFJRAOUZRFFC-UHFFFAOYSA-N	282.727	3.271	50	40	CGGB	
O=C(Nc1nccs1)[C@H](Br)c1ccccc1	3135197	MXBOPGZEUZNGOZ-SECBINFHSA-N	297.177	3.218	50	40	CGGB	
O=C(CCl)NC1CCC(c2ccccc2)CC1	877356	HBUYSEAWJDZPSG-UHFFFAOYSA-N	251.757	3.068	50	40	CGGB	
N#C/C(=C/Nc1ccc(C(=O)O)cc1)c1ccsc1	4038768	BCJZLYFPFQNUMT-WQLSENKSSA-N	270.313	3.423	50	40	CGGB	
C[C@H](c1nc2ccccc2s1)N(C)C(=O)CCl	4206908	KCMXHYDEJVLZIK-MRVPVSSYSA-N	268.769	3.055	50	40	CGGB	
CCCCC[C@H]1CC[C@@H](c2ccc(B(O)O)cc2)C[C@@H]1F	215763907	VCEGVLTZIQBLBQ-UXLLHSPISA-N	292.203	3.169	50	40	CGGB	
COc1ccc(C(=O)CCCCCl)cc1OC	43212803	VYOJBPHSFAMJDD-UHFFFAOYSA-N	256.729	3.296	50	40	CGGB	
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)CCl	86860300	FZWQHSCPNKTIRU-CYBMUJFWSA-N	297.782	3.135	50	40	CGGB	
C[C@H](C#N)CSc1ccccc1NC(=O)CCl	60276676	BSGWPQPEFQOTTJ-SECBINFHSA-N	268.769	3.116	50	40	CGGB	in-vitro
C[C@H]1CCCC[C@H]1NC(=O)/C(C#N)=C/c1cccs1	4544422	YUIIKGPXOPHOPQ-SBNHVRHQSA-N	274.389	3.350	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)NCCCc2ccccc2)o1	409239471	NAJGTTKOKBJFAD-VBKFSLOCSA-N	294.354	3.244	50	40	CGGB	
CC1(C)CC(=O)C/C(=N\NC(=O)[C@@H]2C[C@@H]2c2ccccc2)C1	102768678	NJIUMOBBPJKDDT-GWFRJOEUSA-N	298.386	3.042	50	40	CGGB	
Cc1cc(N2CCCC2)c(C)cc1C=C(C#N)C#N	814059	ZRVSPEGKTSVPKO-UHFFFAOYSA-N	251.333	3.334	50	40	CGGB	
CCOC(=O)N/N=C/c1cc(Cl)cc(Cl)c1	1712985	NCCPXIFIXVHNBP-AWNIVKPZSA-N	261.108	3.073	50	40	CGGB	
CCCCC[C@H](Br)C(=O)OC(C)C	2046223	AEHIJYHFKVIIAE-VIFPVBQESA-N	251.164	3.282	50	40	CGGB	
Cc1ccc(OCc2ccc(C(=O)Cl)o2)c([N+](=O)[O-])c1	6272403	JIHOCUJGGGCCJE-UHFFFAOYSA-N	295.678	3.454	50	40	CGGB	
COc1ccccc1C(=O)N/N=C1\CCCc2ccccc21	5527552	QVGMCSYVGXURSB-KNTRCKAVSA-N	294.354	3.166	50	40	CGGB	
C#CCOc1cc(C)cc(C)c1CBr	96526291	XMHARTDYGOHEOU-UHFFFAOYSA-N	253.139	3.210	50	40	CGGB	
N#CC(C#N)=Cc1ccc(F)c(Br)c1	292785	DFNFCGRXPLQYOH-UHFFFAOYSA-N	251.058	3.019	50	40	CGGB	
CCc1cccc2c(/C=C(\C#N)C(=O)N3CCCC3)c[nH]c12	6959317	JVPUEKXWGKUJRH-GXDHUFHOSA-N	293.370	3.260	50	40	CGGB	
CCOc1cc(/C=C(\C#N)C(N)=S)ccc1OC(C)C	33627859	ZAFLPSRRSCXBLP-KPKJPENVSA-N	290.388	3.066	50	40	CGGB	
Cc1ccc(C(=O)CBr)cc1Br	49893482	GITHOLLTLASYCK-UHFFFAOYSA-N	291.970	3.335	50	40	CGGB	in-vitro
C[C@@H](Br)C(=O)c1ccccc1Br	96300981	VGHMZCFWXKPMMX-ZCFIWIBFSA-N	291.970	3.415	50	40	CGGB	
O=C(/C=C/c1ccccc1)[C@@H]1C[C@@H]1Br	4280663	ZYXUUWXFTFPWJE-JNQBIPAQSA-N	251.123	3.052	50	40	CGGB	
Cc1cccc(C(=O)/C(C#N)=C2\Nc3ccccc3N2C)c1	100812926	LIGUGKPKNQTTGP-NBVRZTHBSA-N	289.338	3.475	50	40	CGGB	
C=CCc1ccc(OCCOCCCl)c(OC)c1	1596158	CVNJPXVFDLKWIM-UHFFFAOYSA-N	270.756	3.058	50	40	CGGB	
Cc1cc(C)c2c(c1C(=O)Cl)CC(C)(C)C2=O	2510246	XNVYXHPPYWIPKX-UHFFFAOYSA-N	250.725	3.447	50	40	CGGB	
CN1c2ccccc2C(C)(C)[C@]12CC(CCl)=NO2	5173804	AQWULWCLJYINFZ-CQSZACIVSA-N	264.756	3.125	50	40	CGGB	
COc1ccc(C(=O)N/N=C2\CCCC[C@@H]2CCC#N)cc1	5359155	NZRSQMAZVXUYGL-OOESYIKTSA-N	299.374	3.275	50	40	CGGB	
Cn1c(/C(C#N)=C\c2ccco2)nnc1-c1ccccc1	58171970	HBNPCULLFFWBGS-RAXLEYEMSA-N	276.299	3.139	50	40	CGGB	
COc1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1O	33347208	OSRBUSWGZFZTIW-JYRVWZFOSA-N	296.282	3.373	50	40	CGGB	
COc1ccc(/C=C(/C#N)C(=O)NC(C)C)c2ccccc12	255890939	PKQFNOCLVIIRHT-UVTDQMKNSA-N	294.354	3.280	50	40	CGGB	
OC[C@@H](Cl)[C@H]1CCCCCCCCCC[C@@H]1O	5282848	GVUJCTTYUDBJOS-MCIONIFRSA-N	262.821	3.478	50	40	CGGB	
CC(C)(C)C(=O)COc1ccc(C(=O)Cl)cc1	38478299	GDASSXSBNAWSGX-UHFFFAOYSA-N	254.713	3.060	50	40	CGGB	
CC(C)Oc1ccc(/C=N\NC(=O)c2cccs2)cc1	32573483	ZGBJORDNKWGOIV-YBEGLDIGSA-N	288.372	3.299	50	40	CGGB	
C[C@H](I)CC(F)(F)C(F)(F)F	91251905	YRDACZYAYFEFJX-VKHMYHEASA-N	287.997	3.398	50	40	CGGB	
CN1/C(=C(\C#N)C(=O)c2cccc(F)c2)Nc2ccccc21	100564105	DJKJNGPWVBOLCC-GHRIWEEISA-N	293.301	3.305	50	40	CGGB	
C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CCl	4219095	ZDRPERHQZYAPHL-NSHDSACASA-N	251.757	3.053	50	40	CGGB	
Cc1ccc([C@@H]2NC(=S)NC(C(C)(C)C)=C2C#N)cc1	409368816	NYDWKZHLQLSLTJ-ZDUSSCGKSA-N	285.416	3.338	50	40	CGGB	
BrCc1ccc(Br)s1	39190023	OECAOMHGRQHCGG-UHFFFAOYSA-N	255.962	3.406	50	40	CGGB	
Cc1cc(C(=O)NN)c(C)n1-c1cc(Cl)ccc1Cl	223703978	BRVIEZUUSWDHRF-UHFFFAOYSA-N	298.173	3.004	50	40	CGGB	
C[C@@H](CC(F)(F)F)C(=O)OC(=O)[C@@H](C)CC(F)(F)F	885164076	GUDBKMQFVWLBQU-WDSKDSINSA-N	294.191	3.233	50	40	CGGB	
CC(C)CC(CC(C)C)OC(=O)CBr	1687346	ZGTHVYKDMSKODS-UHFFFAOYSA-N	265.191	3.385	50	40	CGGB	
O=C(Cl)c1cccc2c1C(=O)c1cc([N+](=O)[O-])ccc1-2	1714590	UPIGTXRDNNBJSQ-UHFFFAOYSA-N	287.658	3.185	50	40	CGGB	
COc1cc(Cl)c(CCBr)cc1OC	1756926	BOTGYCMMZKKLFF-UHFFFAOYSA-N	279.561	3.295	50	40	CGGB	
CCOc1c(C(=O)Cl)cc(Cl)cc1[N+](=O)[O-]	57332050	GDLNWBNZDUYTTG-UHFFFAOYSA-N	264.064	3.026	50	40	CGGB	
O=C(N/N=C/c1ccco1)c1ccc(Cl)c(Cl)c1	2141420	KJIWPXLCPXDNML-VIZOYTHASA-N	283.114	3.350	50	40	CGGB	
CC(C)(C)OC(=O)OC(=O)OC(=O)OC(C)(C)C	115332906	YZVKCRIFBGZDNI-UHFFFAOYSA-N	262.258	3.010	50	40	CGGB	
Cc1cc(Br)ccc1C[C@@H](Cl)C#N	36206002	SSVIEACJQVNWOT-SNVBAGLBSA-N	258.546	3.431	50	40	CGGB	
CCCCO[C@H](C)OC[C@@H](Br)C(F)(F)F	1083807987	OSYBBAXOYLJMFU-JGVFFNPUSA-N	293.123	3.492	50	40	CGGB	
Cc1ccc(/C=C(/C#N)C(=O)N[C@H]2CCCC[C@H]2C)o1	4544418	WXSNIXZSJPSWLS-AATVDUDFSA-N	272.348	3.190	50	40	CGGB	
Cc1cc(Cl)ccc1OCC(=O)NN=C1CCCCC1	1458032	NSFDPRWNBZSAMQ-UHFFFAOYSA-N	294.782	3.464	50	40	CGGB	
O=C1OC(=O)c2ccccc2/C1=C\Nc1cccc(Cl)c1	103271373	POPNQMZFVCROTG-NTEUORMPSA-N	299.713	3.490	50	40	CGGB	
C[C@H](Cl)C(=O)c1cccc(OC(F)(F)F)c1	309158311	WKOZWHWBAFPJJK-LURJTMIESA-N	252.619	3.395	50	40	CGGB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N\NC(=O)CNc1ccccc1	229837653	OMLCIQZRORJXPA-RZCGUJJQSA-N	297.402	3.193	50	40	CGGB	
O=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl	95671226	UHJPXUQIZVYTEH-UHFFFAOYSA-N	282.489	3.220	50	40	CGGB	
CCc1ccc(C(=O)N/N=C/c2ccc(F)s2)s1	252508798	XUEAVXMTGJNBSL-VGOFMYFVSA-N	282.365	3.275	50	40	CGGB	
COC(=O)C1CCC2(CC1)CC(CBr)C2	952958935	PAWJDCQATJLJAX-UHFFFAOYSA-N	275.186	3.141	50	40	CGGB	
COc1ccc(Cl)cc1C(=O)N/N=C/c1cccs1	5527196	PXIDWPZIJAQBFG-OVCLIPMQSA-N	294.763	3.174	50	40	CGGB	
CCCOc1ccccc1/C=N/NC(=O)C1CCCC1	20573229	QEMXRQLLVBLFDF-SFQUDFHCSA-N	274.364	3.116	50	40	CGGB	
Cc1nc(C(F)(F)F)c(CBr)s1	15443552	OYDQGPCAYKWSAU-UHFFFAOYSA-N	260.078	3.365	50	40	CGGB	in-vitro
C[C@@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C\c1cccs1	96610728	YUIIKGPXOPHOPQ-UFLKPIKFSA-N	274.389	3.350	50	40	CGGB	
COc1cccc(CBr)c1Br	34319695	IPTDXRBBORUXGS-UHFFFAOYSA-N	279.959	3.353	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2ccc(O)c(OC)c2)cc1	216488481	GGFXMVKPSLNQHJ-NTEUORMPSA-N	281.311	3.474	50	40	CGGB	
O=C1[C@H](Br)CCN1[C@H]1CCCc2ccccc21	104268544	NYKHGFUZAQEWPG-OLZOCXBDSA-N	294.192	3.060	50	40	CGGB	in-vitro
OC[C@@H](Cl)[C@@H]1CCCCCCCCCC[C@H]1O	5282849	GVUJCTTYUDBJOS-BFHYXJOUSA-N	262.821	3.478	50	40	CGGB	
CCC/C(=N\NC(=O)c1ccccc1O)c1ccccc1	12403653	BLRGBRANHYAPSP-OBGWFSINSA-N	282.343	3.326	50	40	CGGB	
C/C(=N\NC(=O)COc1ccc(C)cc1)c1ccc(C)cc1	5277252	XWFPIFVWZHVRFI-XDJHFCHBSA-N	296.370	3.223	50	40	CGGB	
C/C(C=O)=C\c1cc(Cl)cc(Br)c1O	5516749	RAMLBEWYJBFZCI-QHHAFSJGSA-N	275.529	3.410	50	40	CGGB	
CSC1=C(C#N)[C@@H](c2cccc(Cl)c2)CC(=O)N1	9012784	MMOKXPMSBZTUCE-SNVBAGLBSA-N	278.764	3.042	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1C)c1ccccc1	493622	POTKGOYVGJEQAO-GHRIWEEISA-N	252.317	3.149	50	40	CGGB	
CC1=C(C#N)C([C@H]2C[C@H]3C=C[C@H]2C3)C(C#N)=C(C)N1	104850464	XNOFOQQNAZGHKZ-AVGNSLFASA-N	251.333	3.013	50	40	CGGB	
C[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1ccc(F)cc1	5175442	ARKQPFCUHVXHMV-GHYFRNLBSA-N	274.339	3.102	50	40	CGGB	
N#C/C(=C\c1cccs1)C(=O)Nc1ccc2c(c1)OCO2	17024488	NRMBQWBQJRXTNF-UXBLZVDNSA-N	298.323	3.022	50	40	CGGB	
C/C(=N/NC(=O)Cc1ccccc1)c1ccc(C)cc1	33322888	GMTSXSODTZVOCA-JXAWBTAJSA-N	266.344	3.078	50	40	CGGB	
C[C@H]1C[C@H](CBr)N(C(=O)OC(C)(C)C)C1	952958983	WUARHZWSFMJLHR-DTWKUNHWSA-N	278.190	3.027	50	40	CGGB	
CCO[C@H](CBr)Cc1ccc(C)cc1	204740810	RCTKVRUZMTZYLW-LBPRGKRZSA-N	257.171	3.338	50	40	CGGB	
Cc1cc(/C=C(\C#N)C(=O)NC2CCCCCC2)c(C)[nH]1	286424	DGPBMAMBLBCLHB-XNTDXEJSSA-N	285.391	3.378	50	40	CGGB	
COc1ccc2c(c1)[C@@H](Br)CCCC2=O	6411826	XYFDDRFXIXLIFY-NSHDSACASA-N	269.138	3.498	50	40	CGGB	
O=N[C@H]1[C@@H]2C[C@H]([C@@H]3C[C@H](Cl)[C@H](Cl)[C@@H]32)[C@H]1Cl	104378731	YYZJLBBOYRMUNW-LQZDVGHJSA-N	268.571	3.229	50	40	CGGB	
O=C(CSc1ccccc1)NN=C1CCCCC1	408784129	SECGGKVJDWNYJF-UHFFFAOYSA-N	262.378	3.215	50	40	CGGB	
CCOC(=O)/C(C#N)=C\C=C(/Cl)c1ccccc1	5716380	GWKRZAVKKRRRQL-JMVBYTIWSA-N	261.708	3.279	50	40	CGGB	
Cc1cc(/C=N\NC(=O)c2cc3ccccc3o2)c(C)n1C	15994381	FMXXGXPGSQVZBE-ZDLGFXPLSA-N	295.342	3.152	50	40	CGGB	
CC(/C=C\c1ccc(Cl)c(Cl)c1)=N/NC(N)=O	17142732	XLHPPBNDRULZEK-LYRYJLPUSA-N	272.135	3.051	50	40	CGGB	
O=C(NN=C(Cc1ccccc1)Cc1ccccc1)C1CC1	5560442	FKMOCBLDZRIROX-UHFFFAOYSA-N	292.382	3.354	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1N)c1ccc(C)c(C)c1	573156	AEMMJBCJZPAPNY-CPNJWEJPSA-N	281.359	3.040	50	40	CGGB	
O=P(CCl)(CCl)[C@H](O)C(Cl)(Cl)Cl	3164295	BNDNLPAYOIQSMB-VKHMYHEASA-N	294.329	3.431	50	40	CGGB	
O=C=Nc1ccc(Br)cc1OC(F)(F)F	2379313	QHOANOFPHAFTQT-UHFFFAOYSA-N	282.015	3.315	50	40	CGGB	
CCc1ccc(/C=N/NC(=O)c2c[nH]c3ccccc23)cc1	2806727	HJNHFHHUVIZQJP-RGVLZGJSSA-N	291.354	3.494	50	40	CGGB	
Cc1c(NC(=O)[C@@H](C)Cl)cccc1N1CCCC1	34776895	GXOURZKELJBNIP-LLVKDONJSA-N	266.772	3.161	50	40	CGGB	
Cc1cc(O)ccc1N(CC1CCC1)C(=O)CCl	199756851	VSGUDCNPMRUPSO-UHFFFAOYSA-N	267.756	3.073	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C\c1ccccc1C(F)(F)F	96663372	VSCXNSIPZHXEDR-XFFZJAGNSA-N	282.265	3.137	50	40	CGGB	
C[C@@H](CC(=O)OC(=O)C[C@@H](C)C(F)(F)F)C(F)(F)F	200301214	UGFFWUOTERPPQC-OLQVQODUSA-N	294.191	3.233	50	40	CGGB	
N#C/C(=C/c1ccc(C#N)cc1)C(=O)Nc1ccccc1F	16450317	VSFBQIKZSYHGMB-ZROIWOOFSA-N	291.285	3.243	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(C)cc1)c1oc(C)cc1C	1429035	AJNQYXDFRGSCQC-GHRIWEEISA-N	270.332	3.359	50	40	CGGB	
CCc1c(C)sc(NC(=O)C(Cl)Cl)c1C#N	2753073	PHBOZNQCPKEPHV-UHFFFAOYSA-N	277.176	3.233	50	40	CGGB	
CC[C@@H](C)NC(=O)/C(C#N)=C/c1ccc(OC(C)C)cc1	408816300	TVRWLWGWOWGNRR-QQFZQELXSA-N	286.375	3.295	50	40	CGGB	
BrCCCOCCCc1ccccc1	45627669	ZZXFERVRTLEPJB-UHFFFAOYSA-N	257.171	3.421	50	40	CGGB	
Cc1ccc(/C(=C/C=C(C#N)C#N)N2CCSCC2)cc1	2385036	PWVBSBGWNAUTFZ-IDUWFGFVSA-N	295.411	3.358	50	40	CGGB	
CN(/N=C/c1cccs1)C(=O)OCc1ccccc1	8091061	JUQMFVMIRBCOBM-XNTDXEJSSA-N	274.345	3.351	50	40	CGGB	
COC(=O)[C@H](Br)C12CC3CC(CC(C3)C1)C2	3895014	NCLJXJRYQZAGGI-ZQMDXNIRSA-N	287.197	3.139	50	40	CGGB	
CCOC(=O)c1ccc(C(=O)C(C)(C)CCl)s1	575361805	MHAUYJTZURSBMO-UHFFFAOYSA-N	274.769	3.373	50	40	CGGB	
O=C(O)C12C[C@@H]3C[C@@H](CC(CBr)(C3)C1)C2	124652	SQQIKWVDOVKLTI-LRSDLPTKSA-N	273.170	3.053	50	40	CGGB	
O=Cc1ccc(N(CCCl)CCCl)cc1Cl	1698829	HKSLIEMSMQTDPW-UHFFFAOYSA-N	280.582	3.437	50	40	CGGB	
CC(C)=C(CSC#N)S(=O)(=O)c1ccc(C)cc1	1756102	QJESEEHZIGVNOL-UHFFFAOYSA-N	281.402	3.277	50	40	CGGB	
COc1cc(CBr)ccc1Br	95930639	ZKSAFWBHFTUHMZ-UHFFFAOYSA-N	279.959	3.353	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)N2CCc3ccccc3C2)o1	29036	LJJABSUGKJEQBT-MHWRWJLKSA-N	292.338	3.080	50	40	CGGB	
CC(C)(C)OC(=O)NCCSSc1ccccn1	142296279	YSGLXWZKQNQDAI-UHFFFAOYSA-N	286.422	3.347	50	40	CGGB	
Cc1ccc(S(=O)(=O)[C@H]2CCCC[C@H]2Cl)cc1	1700439	QQVGGBHICJGLHJ-OLZOCXBDSA-N	272.797	3.319	50	40	CGGB	
Br[C@H]1C=CC[C@@H](Br)/C=C/C1	104208542	GVQUBNKICQAYDP-PCYIWBIBSA-N	265.976	3.420	50	40	CGGB	
C[C@@H](c1nc2ccccc2s1)N(C)C(=O)CCl	4206907	KCMXHYDEJVLZIK-QMMMGPOBSA-N	268.769	3.055	50	40	CGGB	
Cc1cccc(C(Br)Br)n1	4235193	RWABFFAWFSCDBR-UHFFFAOYSA-N	264.948	3.178	50	40	CGGB	biogenic
CCOC(=O)N/N=C(\C)c1ccc2ccccc2c1O	95483008	IEQPSOIMROXAAG-MHWRWJLKSA-N	272.304	3.016	50	40	CGGB	
N#CC(C#N)=C(Nc1ccccc1)c1ccc([N+](=O)[O-])o1	5338378	YQACGRUFELWJSG-UHFFFAOYSA-N	280.243	3.058	50	40	CGGB	
C[Si](C)(C)O/C(=C/C(=O)C(F)(F)F)C(F)(F)F	169839688	ZPDRURCPUBSLNQ-GQCTYLIASA-N	280.240	3.416	50	40	CGGB	
Cn1ccnc1/C(C#N)=C\c1cc(Br)cs1	97161580	RZIPFPWKEYZIHY-YWEYNIOJSA-N	294.177	3.308	50	40	CGGB	
O=C(O)CCCCCCCC[C@H](Cl)CC(=O)O	2556985	ZJONZNGFFLQTHN-JTQLQIEISA-N	264.749	3.274	50	40	CGGB	
O=S1(=O)C[C@@]23CCCCC[C@@]2(CCCC3)[C@@H]1Cl	101043573	DOUPBQQCXWICIO-FRRDWIJNSA-N	276.829	3.491	50	40	CGGB	
C/C=N/NC(=O)CCCOc1ccc(Cl)cc1Cl	3900033	FZFNAOIIJQKDEP-RSSMCMFDSA-N	289.162	3.274	50	40	CGGB	
CC(C)Oc1cccc(/C=C(\C#N)C(=O)NC2CCCC2)c1	4499443	UUEUGCJNUKJMBH-XNTDXEJSSA-N	298.386	3.440	50	40	CGGB	
Clc1ccccc1C1=NO[C@H](CBr)C1	217841127	ZLLFJOJWFKGWGJ-ZETCQYMHSA-N	274.545	3.228	50	40	CGGB	
O=c1cc(CCl)c2cc(Br)c(F)cc2o1	85399407	KZRTXXHSMHGTOW-UHFFFAOYSA-N	291.503	3.433	50	40	CGGB	
CNc1ccccc1C(=O)N/N=C\c1ccccc1Cl	5012027	KOENVSQTYPAPPN-ZDLGFXPLSA-N	287.750	3.146	50	40	CGGB	
C/C(CCc1ccccc1)=N\NC(=O)c1ccc(N)cc1	12362486	CEEVSLIEQOYXHI-CPNJWEJPSA-N	281.359	3.007	50	40	CGGB	
N#C/C(=N/NC(=O)c1cccs1)c1ccccc1Cl	17138963	KUNNFHOXGFVDIK-WJDWOHSUSA-N	289.747	3.059	50	40	CGGB	
COC(=O)c1cccc(C(=O)CCCCBr)c1	575362315	FZOABCVQYLRZDZ-UHFFFAOYSA-N	299.164	3.221	50	40	CGGB	
CCOC(=O)N/N=C/c1ccc(-c2ccc(F)cc2)o1	20756061	PJVRNOZXEVEADH-CXUHLZMHSA-N	276.267	3.166	50	40	CGGB	
O=[N+]([O-])c1ccc(Cl)c(OCCCBr)c1	1750743	FTGLGZDMOLDOKL-UHFFFAOYSA-N	294.532	3.412	50	40	CGGB	
N#C/C(=C\Nc1ccccc1C#N)C(=O)Nc1ccccc1	57413953	JMXFFFVGBDPAHP-WYMLVPIESA-N	288.310	3.016	50	40	CGGB	
Cc1ccc(-c2ccc(/C=C/C=O)o2)cc1[N+](=O)[O-]	8550914	NYQLXXGQSLIHEO-NSCUHMNNSA-N	257.245	3.375	50	40	CGGB	
N#C/C(=C/c1ccsc1)C(=O)NCCCc1ccccc1	409227560	PYHJXTBCRBERJF-WJDWOHSUSA-N	296.395	3.404	50	40	CGGB	
Cc1ccc(C(=O)N/N=C/c2sccc2C)cc1	580797	FKWQKHDSUFOBMU-OQLLNIDSSA-N	258.346	3.129	50	40	CGGB	
COc1ccc(NC(=O)C(C#N)=C(SC)SC)cc1	1650992	YZRAAMGMLRQZSB-UHFFFAOYSA-N	294.401	3.095	50	40	CGGB	
COc1ccc2cc(/C(C)=N/NC(=O)C3CC3)ccc2c1	5164131	NNFRJVRGXZEQFJ-WOJGMQOQSA-N	282.343	3.099	50	40	CGGB	
CC1CCN(c2ccccc2NC(=O)[C@H](C)Cl)CC1	34776716	ROXMXJLWAOBONP-LBPRGKRZSA-N	280.799	3.489	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2)cc1	241803	SSDAFVBXRVRMDP-SDNWHVSQSA-N	278.311	3.241	50	40	CGGB	biogenic
ClCCN(CCCl)[C@@H]1CCc2ccccc2C1	5437270	RDOYDOVVMIVKIV-CQSZACIVSA-N	272.219	3.324	50	40	CGGB	
Cc1cccc(NC2=NC[C@H](CBr)S2)c1	374448	JDSQTQXGCVVCKY-JTQLQIEISA-N	285.210	3.273	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2cccc(C)c2)cc1	502710	ZXPHMNFXLWBPJD-GZTJUZNOSA-N	252.317	3.067	50	40	CGGB	
COc1ccccc1-c1cc(CBr)on1	12504970	RFAJCMXDKDXRQT-UHFFFAOYSA-N	268.110	3.245	50	40	CGGB	in-vitro
CCCCCCNP(=O)(N1C[C@@H]1CC)N1C[C@@H]1CC	104375054	AHNAHAJCKXPUSP-USJUDTJWSA-N	287.388	3.453	50	40	CGGB	
CCS[C@@H](NC(=O)c1ccccc1)C(Cl)Cl	101411189	YKMSZIZMVJJWQS-LLVKDONJSA-N	278.204	3.299	50	40	CGGB	
Cc1ccc(CC(=O)N/N=C/c2cccs2)c(C)c1	20194664	ZITWGNPOCJHOGU-MHWRWJLKSA-N	272.373	3.058	50	40	CGGB	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2c(s1)CCC2	6649687	UJAQYJPVTRSDMB-UHFFFAOYSA-N	289.312	3.364	50	40	CGGB	
O=C(CCl)Nc1nc2c(Cl)cc(F)cc2s1	20131782	SMBDQKQILRSRDM-UHFFFAOYSA-N	279.123	3.266	50	40	CGGB	
O=C1c2cc(Cl)cc(Cl)c2OC[C@H]1Cl	73658721	ZRKUGEOCZJOXTO-SSDOTTSWSA-N	251.496	3.176	50	40	CGGB	
O=C(Cc1ccc(F)cc1)N/N=C\c1ccc(Cl)cc1	83315173	DLHMZLXGFRVTOF-ZDLGFXPLSA-N	290.725	3.172	50	40	CGGB	
CN(CCO[Si](C)(C)C(C)(C)C)c1ccc(O)cn1	199617729	AMPWJIFLTYOKOL-UHFFFAOYSA-N	282.460	3.245	50	40	CGGB	in-vitro
CCc1ccc([C@H]2C(C#N)=C(N)Oc3cc(N)ccc32)cc1	377677	DRXVSEISSVZPHN-QGZVFWFLSA-N	291.354	3.049	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1Cl)C(C)(C)C	33285214	MWFYOANCZCXXKC-OQLLNIDSSA-N	252.745	3.492	50	40	CGGB	
COc1c(F)c(F)c(CBr)c(F)c1F	2526243	SNPXIYPEWUELMV-UHFFFAOYSA-N	273.023	3.147	50	40	CGGB	in-vitro
Cc1cc(Cl)ccc1NC(=S)NNC(=O)CC(C)C	2783685	XXKODOOUECUHBQ-UHFFFAOYSA-N	299.827	3.012	50	40	CGGB	
O=C1C[C@](Cc2ccccc2)(c2ccccc2)OO1	68571841	NIISGDLNYBGNAT-MRXNPFEDSA-N	254.285	3.003	50	40	CGGB	
O=C(N/N=C/c1ccc(Cl)s1)c1ccccc1	5946423	DJTFYHMWVAWKJN-RIYZIHGNSA-N	264.737	3.165	50	40	CGGB	
COc1ccc(/C(C#N)=C/c2ccco2)cc1OC	6182207	YRWVICFHMHUCPY-XYOKQWHBSA-N	255.273	3.361	50	40	CGGB	
Cc1cccc(C(=O)N/N=C/c2cn(C)c3ccccc23)c1	5331034	OIZKCRHIZWOAFA-YBFXNURJSA-N	291.354	3.251	50	40	CGGB	
N#Cc1ccccc1C(=O)CCCCBr	308787426	GVWOQHIINCKHDV-UHFFFAOYSA-N	266.138	3.306	50	40	CGGB	
CN(C)C(=O)/C(C#N)=C\c1ccc(-c2ccc(F)cc2)o1	59137740	TXSRGXFKQWTQRY-XFXZXTDPSA-N	284.290	3.081	50	40	CGGB	
CCCOc1ccc(C(=O)N/N=C/c2ccc(C)o2)cc1	2755880	KTJRHSWCRCLQRF-GZTJUZNOSA-N	286.331	3.141	50	40	CGGB	
CC(C)(C)c1ccc(OCc2ccc(C(=O)NN)cc2)cc1	3215139	LPTNGRXVDYUBAL-UHFFFAOYSA-N	298.386	3.167	50	40	CGGB	
O=C(CC1CCCCC1)NNC(=O)c1cccc(Cl)c1	4553335	OYMIVLIWIIUGBL-UHFFFAOYSA-N	294.782	3.071	50	40	CGGB	
COc1ccc(OC)c(C(=O)C(C)(C)CCl)c1	575358461	YFGLQCFGHJQLFK-UHFFFAOYSA-N	256.729	3.152	50	40	CGGB	
FCCOc1c(F)cc(CBr)cc1F	87776090	IOYFRKSDVMGXOB-UHFFFAOYSA-N	269.060	3.208	50	40	CGGB	
COc1ccc(/C(C)=N/NC(=O)Nc2ccccc2)cc1	12403683	PBSVZHBJADVDLS-LDADJPATSA-N	283.331	3.241	50	40	CGGB	
CC(=C/c1ccccc1)/C=N/NC(=O)c1ccoc1C	13660836	DSRUOVCTTLFMEH-KCILXYFRSA-N	268.316	3.407	50	40	CGGB	
CCN(CC)c1ccc(/C=C(\C#N)C(=O)N2CCCC2)cc1	16437846	SXDNQSFKPJIXNU-DTQAZKPQSA-N	297.402	3.062	50	40	CGGB	
C[C@@H](Cl)CN(C[C@@H](C)Cl)C(=O)c1ccccc1	1763103	XXZOIPFSVQPCBI-GHMZBOCLSA-N	274.191	3.383	50	40	CGGB	
N#C/C(=C/c1cccs1)C(=O)Nc1ccc([N+](=O)[O-])cc1	4906046	FKPKMAUUUWANDF-NTMALXAHSA-N	299.311	3.202	50	40	CGGB	
CCOC(=O)c1cc(CC)sc1NC(=O)[C@H](C)Cl	37391939	CXIXXSGYQWKKGM-ZETCQYMHSA-N	289.784	3.053	50	40	CGGB	in-vitro
C/C(=N\NC(=O)c1ccc2ccccc2c1)c1cccnc1	4611223	UONAWWDKDYYYPR-DEDYPNTBSA-N	289.338	3.389	50	40	CGGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C/c2ccc(C)o2)cc1	1967356	UJMQBLVBMSCYII-OQLLNIDSSA-N	287.340	3.235	50	40	CGGB	
FC(F)(F)C(F)(F)c1nccnc1CBr	91252230	BLVMEBNOKGXLOB-UHFFFAOYSA-N	291.017	3.026	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)c2ccccc2O)cc1	218360	NABBMEPQHPSXTA-LDADJPATSA-N	282.343	3.109	50	40	CGGB	
Br[C@H]1C=CC[C@@H](Br)C=CC1	1570803	GVQUBNKICQAYDP-JGVFFNPUSA-N	265.976	3.420	50	40	CGGB	
COC(=O)c1[nH]cc(-c2ccccc2)c1N=C=S	13362955	MZULKXDZYVRDQF-UHFFFAOYSA-N	258.302	3.203	50	40	CGGB	
C[C@@H](CC(F)(F)F)C(=O)OC(=O)[C@H](C)CC(F)(F)F	885164072	GUDBKMQFVWLBQU-OLQVQODUSA-N	294.191	3.233	50	40	CGGB	
Clc1ncnc2ccc(CBr)cc12	35269722	FUWFVMHHNPEPHD-UHFFFAOYSA-N	257.518	3.178	50	40	CGGB	
O=C(N/N=C/c1ccsc1)c1ccc(N2CCCC2)cc1	7385442	CDIQNYCNGBIHKM-GZTJUZNOSA-N	299.399	3.112	50	40	CGGB	
Cc1cc(C(=O)N/N=C/C=C/c2ccccc2)c(C)o1	2701281	KUDOKAURKQYGKB-PNTUOKEUSA-N	268.316	3.325	50	40	CGGB	
O=C(OCCCl)c1ccccc1C(=O)c1ccccc1	1689301	PJERTYBDVHJARD-UHFFFAOYSA-N	288.730	3.313	50	40	CGGB	
COc1cccc(NC(=O)/C(C#N)=C\c2cccc(F)c2)c1	59133122	BHGRZTVMOJMCFM-JYRVWZFOSA-N	296.301	3.380	50	40	CGGB	
CCOC(=O)c1cc(CC)sc1NC(=O)[C@@H](C)Cl	37391938	CXIXXSGYQWKKGM-SSDOTTSWSA-N	289.784	3.053	50	40	CGGB	in-vitro
Cc1ccc(/C=N/NC(=O)Cn2ccc3ccccc32)cc1	4676419	AGJGEZABNKPGPI-XDHOZWIPSA-N	291.354	3.100	50	40	CGGB	
Clc1ccc(C2=NO[C@H](CBr)C2)cc1	205073514	RVVGNYHFKGOJDS-VIFPVBQESA-N	274.545	3.228	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)o1	2766967	RYMOTHSPUFXIRE-LZYBPNLTSA-N	288.372	3.292	50	40	CGGB	
N#C[C@H](C(=O)CCl)c1nc(-c2ccccc2)cs1	4205274	QAZFYODYDIQXET-SNVBAGLBSA-N	276.748	3.225	50	40	CGGB	
O=C(CCl)N1Cc2ccccc2[C@@H](c2ccccc2)C1	82167765	DCMHNEUIMSQQGV-MRXNPFEDSA-N	285.774	3.400	50	40	CGGB	
C[C@@]1(O)CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082196	JAAGMUNPYQCMPQ-CQSZACIVSA-N	250.725	3.227	50	40	CGGB	
Cc1cccc(NCC(=O)N/N=C/C=C/c2ccccc2)c1	3113581	QFWSDAOQBVVWHA-UPINRHINSA-N	293.370	3.222	50	40	CGGB	
CN(C)c1ccc(/C=N/NC(=O)[C@@H]2[C@H]3CCCC[C@]32C)cc1	106068461	LAOJFHDFBWWCML-PSSRRWJFSA-N	299.418	3.029	50	40	CGGB	
C[C@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C\c1ccc(F)cc1	96021374	BFIROOYMHLPYQG-VKRGHRGVSA-N	286.350	3.428	50	40	CGGB	
O=C(N/N=C/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1	4704904	ZKWTWPYXTCAOOI-NSYQEJESSA-N	295.298	3.024	50	40	CGGB	
Cc1cc(/C=N/NC(=O)c2ccc(Cl)cc2)c(C)n1C	408780252	ACHLJHKDYUPHIK-RQZCQDPDSA-N	289.766	3.059	50	40	CGGB	
CCc1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1	20132029	KSJGQQLKZBKPED-SSDOTTSWSA-N	268.769	3.425	50	40	CGGB	
O=C(CCl)COc1ccc(Cl)c(Cl)c1	32108100	WHHLCOPZTXSDTE-UHFFFAOYSA-N	253.512	3.180	50	40	CGGB	
C/C(=N\NC(=O)COc1ccccc1)c1cc(C)ccc1C	59922376	RVBLRGAIRJDNGN-XDJHFCHBSA-N	296.370	3.223	50	40	CGGB	
N#C/C(=C/c1ccccc1)C(=O)N1CCc2ccccc21	3305279	RAAJODPAVWENPH-VBKFSLOCSA-N	274.323	3.183	50	40	CGGB	
CC[N+](CC)(CC)C[C@H](Br)C(F)(F)F	1083813014	QXASCPONKCRMIO-QMMMGPOBSA-N	277.148	3.189	50	40	CGGB	
CC(=O)Oc1cccc(C(=O)CCCCBr)c1	575361795	LYVVSSANPPNLJY-UHFFFAOYSA-N	299.164	3.360	50	40	CGGB	
CCOc1ccc(NC(=O)/C(C#N)=C\c2ccco2)cc1	6947601	GKTUKPBEHGBTKW-BENRWUELSA-N	282.299	3.224	50	40	CGGB	
CCOc1ccccc1NC(=O)/C(C#N)=C/c1cccnc1	5069908	KQDGQCDLRKRGRA-GXDHUFHOSA-N	293.326	3.026	50	40	CGGB	
Cc1ccc(NCC(=O)N/N=C/[C@@H](C)c2ccccc2)cc1	4739469	JUDZOPPXQPOXEM-RVZJCZPVSA-N	295.386	3.313	50	40	CGGB	
Clc1ccc(CNCCCBr)cc1	89064923	UVSVXHNQIAZWSR-UHFFFAOYSA-N	262.578	3.215	50	40	CGGB	
N#C/C(=C\c1cccs1)C(=O)Nc1ccc([N+](=O)[O-])cc1	5214584	FKPKMAUUUWANDF-CSKARUKUSA-N	299.311	3.202	50	40	CGGB	
C=CCO[C@H](c1ccc2c(c1)OCO2)[C@H](C)Br	1614627	KKHSRYAUYKCYOP-ZANVPECISA-N	299.164	3.442	50	40	CGGB	
C[C@H](NC(=O)/C(C#N)=C\c1ccc(O)cc1)c1ccccc1	8240087	WLQHNXJUMARPTH-RERGGYADSA-N	292.338	3.177	50	40	CGGB	
O=C(CCl)NCc1ccc(COc2ccccc2)cc1	41692837	ASMBLZNRFAWEFA-UHFFFAOYSA-N	289.762	3.121	50	40	CGGB	in-vitro
O=C(N/N=C1/C[C@@H]2CC[C@@H]1C2)c1ccc(OC(F)F)cc1	101612758	LWMYVTQPLFUGFR-XLZVPMNYSA-N	294.301	3.194	50	40	CGGB	
O=C(Cl)C[C@@H](C(=O)Cl)c1cccc(Cl)c1	100687961	JZHWHMNIQCGUHO-MRVPVSSYSA-N	265.523	3.345	50	40	CGGB	
NNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1	3215132	BKTLQTRTTMVFON-UHFFFAOYSA-N	292.791	3.236	50	40	CGGB	
Cc1cc(C)cc(NC(=O)/C(C#N)=C\c2cccn2C)c1	409103918	XLDOVJUUHVMOPX-UVTDQMKNSA-N	279.343	3.188	50	40	CGGB	
Cc1ccccc1/C=N/NC(=O)Cc1ccc(Cl)cc1	175355	ITIYJAICMWPASA-WOJGMQOQSA-N	286.762	3.341	50	40	CGGB	
N#CC(C#N)=CN=c1ccn(Cc2ccccc2Cl)cc1	16450207	GYHGLAFXWBAQTF-UHFFFAOYSA-N	294.745	3.022	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccccc1O	131773	UVCZJHCHDQMFGS-LICLKQGHSA-N	288.734	3.200	50	40	CGGB	
C[C@@H](Cl)C(=O)/C=C1\N(C)c2ccccc2C1(C)C	32626763	KUGWBNVGENNEAT-AHEVQNHNSA-N	263.768	3.494	50	40	CGGB	
COc1ccccc1/C=C(\C#N)C(=O)N[C@@H]1CCCC[C@@H]1C	6587704	KIUHHWKUILERTA-IBPDUVOYSA-N	298.386	3.297	50	40	CGGB	
C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)c2ccncc2)C1	100006660	DFJXENPTGLEKTN-JZYMCLRRSA-N	269.348	3.100	50	40	CGGB	
COc1ccc(N(CC(C)(C)C)C(=O)CCl)cc1	199756644	ZQJYPKQTNSOLJN-UHFFFAOYSA-N	269.772	3.313	50	40	CGGB	
CN(C(=O)CCCl)c1cc(Br)ccc1F	258778745	SRPLBBLNJQZISF-UHFFFAOYSA-N	294.551	3.180	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)c2cccc(OC)c2)cc1	6225139	NWNCYWYGSJQTGI-CPNJWEJPSA-N	296.370	3.412	50	40	CGGB	
Cc1ccsc1/C=C(\C#N)S(=O)(=O)c1ccccc1	111914	GKVBSIKJTWGCMD-UKTHLTGXSA-N	289.381	3.395	50	40	CGGB	
COc1ccccc1NC(=O)C(C#N)=C1CCCC1	127270	AAVNBSGGFFNRKT-UHFFFAOYSA-N	256.305	3.028	50	40	CGGB	
Cc1ccc(O)c(/C=N/NC(=O)Cc2ccc(C)c(C)c2)c1	6826442	JRKLVOXWVBVHAJ-YBFXNURJSA-N	296.370	3.010	50	40	CGGB	
CCc1nc(/C(C#N)=C\c2cccnc2)sc1C	48355032	KOKGDAGFNPHJRI-GHXNOFRVSA-N	255.346	3.473	50	40	CGGB	
O=C(N/N=C1/CCc2ccccc21)c1ccccc1Cl	13136846	FXQNEUQLMCWHIT-SDXDJHTJSA-N	284.746	3.420	50	40	CGGB	
CC(C)(C(=O)NNc1ccccc1)c1ccccc1	120471669	UXXDFFFPKCLJMV-UHFFFAOYSA-N	254.333	3.108	50	40	CGGB	
Cc1cccc(N[C@@H](C)C(=O)N/N=C2\CCCC[C@@H]2C)c1	35396488	UCOAVJFIZHWFLQ-QTTXMIHLSA-N	287.407	3.478	50	40	CGGB	
COC(=O)c1cc(Cl)c(SC#N)c(Cl)c1	45919855	RBSPTRAUWDHTLK-UHFFFAOYSA-N	262.117	3.353	50	40	CGGB	
Cc1cccc(/C=N/NC(=O)c2ccc(Cl)cc2)c1	485088	XUGKGJNLTDKZCO-LICLKQGHSA-N	272.735	3.412	50	40	CGGB	
O=[N+]([O-])c1ccc(/C=C/C=C/C2(CCl)OCCO2)cc1	1569539	GGHSZBCEDMGJEK-OWEXKTHJSA-N	295.722	3.146	50	40	CGGB	
COC(=O)/C(C#N)=C/c1c(Cl)cccc1Cl	342752	KQHWXHLBALWTEF-FNORWQNLSA-N	256.088	3.073	50	40	CGGB	
CO/N=C(\C)c1ccc(N/C=C(\C#N)C(=O)C(C)(C)C)cc1	5184321	QEFLWSHVWFYXGF-SVRYVPOOSA-N	299.374	3.492	50	40	CGGB	
CC1=CC2=C(C#N)C(=O)O[C@]2(C)[C@H](c2ccccc2)C1	1609362	BWPCOPALCNZLRA-WMLDXEAASA-N	265.312	3.256	50	40	CGGB	
CO/N=C(\CBr)c1ccc(Cl)cc1	1387645	NPAHWSUAQZFFLK-FMIVXFBMSA-N	262.534	3.085	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1	6900998	AJXKMKLQFWNJBG-ZMTDSZPYSA-N	298.386	3.297	50	40	CGGB	
O=C(CCl)Nc1cccc(-c2nc3ncccc3o2)c1	216857504	RNVOKFQERXPMJV-UHFFFAOYSA-N	287.706	3.067	50	40	CGGB	
O=C(c1ccc(O)cc1)c1ccc(OCCCl)cc1	146448984	KGNVZLHAZLQDNG-UHFFFAOYSA-N	276.719	3.241	50	40	CGGB	in-vitro
COc1cccc(NC(=O)/C(C#N)=C\c2cccs2)c1	207823198	BEBDOXBCXDPTFB-FLIBITNWSA-N	284.340	3.302	50	40	CGGB	
COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1	357938	TWCPQQSUJNWNEL-WOJGMQOQSA-N	294.310	3.205	50	40	CGGB	
O=C(O)c1oc2ccccc2c1CBr	2754019	DYUJNZDUERKVIY-UHFFFAOYSA-N	255.067	3.026	50	40	CGGB	
CCN(CC)c1ccc(NC(=O)[C@@H](C)Cl)cc1	58854127	SQHHDRDBFGXEJB-SNVBAGLBSA-N	254.761	3.099	50	40	CGGB	
CCc1ccc(/C(C)=N/NC(=O)c2ccc(OC)cc2)cc1	5667307	GTQOOHDVQITXAF-CPNJWEJPSA-N	296.370	3.412	50	40	CGGB	
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N/N=C/c1ccc(O)cc1)C2	1455573	PQZHJSXKEMUNIG-WLNRYVJDSA-N	298.386	3.225	50	40	CGGB	
Cc1ccc(/C(O)=C/C=N/NC(=O)c2ccc(O)cc2)cc1	100035418	USBVBVJKGVZLJO-WBQIDJJASA-N	296.326	3.015	50	40	CGGB	
N#Cc1ccc(C(=O)CCCCBr)cc1	308808515	PKYTUFGIXGCUDA-UHFFFAOYSA-N	266.138	3.306	50	40	CGGB	
CCOc1cccc(OCCCBr)c1	41343731	IEZODYNGEMNBIP-UHFFFAOYSA-N	259.143	3.249	50	40	CGGB	
CCOC(=O)[C@@H](Cl)Cc1ccc(Br)cc1	96517736	WWAAJTKWOLDQIB-JTQLQIEISA-N	291.572	3.162	50	40	CGGB	
CC/C(C)=N/NC(=O)c1cc(-c2c[nH]c3ccccc23)on1	3897218	YCZFLAHZNSWBLY-VCHYOVAHSA-N	296.330	3.339	50	40	CGGB	
C[C@@]1(NC(=O)CCl)CCCC[C@H]1c1ccc(O)cc1	4754079	XVFVGJLHEVSBNH-DZGCQCFKSA-N	281.783	3.164	50	40	CGGB	
C/C(=N\NC(=O)c1cccc(Cl)c1)C(C)(C)C	46191	MDVVZZVMWCBSRC-OQLLNIDSSA-N	252.745	3.492	50	40	CGGB	
O=C(N/N=C/c1ccc(Oc2ccccc2)cc1)C1CC1	23652743	HGVPWWYEYCMYAO-LDADJPATSA-N	280.327	3.339	50	40	CGGB	
C[C@@H](Cl)C(=O)N[C@H](C)c1cc2ccccc2o1	35222659	QXLMWDZQNXDGOC-RKDXNWHRSA-N	251.713	3.237	50	40	CGGB	in-vitro
N#C/C(=C/C=C/c1ccco1)C(=O)NCc1ccccc1	16479917	KBPIFOJTKJXHBR-JZEDEZMOSA-N	278.311	3.059	50	40	CGGB	
O=C(c1ccccc1)[C@@H](NCCCl)c1ccccc1	31924491	NMLWDJUYAIIPCO-HNNXBMFYSA-N	273.763	3.439	50	40	CGGB	
O=C(N/N=C\c1cccc(Cl)c1Cl)c1ccncc1	33285195	AGRMOOGEPJRTKY-IUXPMGMMSA-N	294.141	3.152	50	40	CGGB	
S=P(c1ccccc1)(c1ccccc1)c1ccccc1	95470387	VYNGFCUGSYEOOZ-UHFFFAOYSA-N	294.359	3.442	50	40	CGGB	
O=C(N/N=C(/Cc1ccccc1)C(F)(F)F)c1ccco1	4131019	WOQNQJZXXYLFSQ-PDGQHHTCSA-N	296.248	3.170	50	40	CGGB	
CC[C@H](C)NC(=O)/C(C#N)=C/c1ccccc1Cl	408815307	PZTIOEYEGWVVRP-MJWAUXSNSA-N	262.740	3.162	50	40	CGGB	
O=C(CCCC[C@H]1CCSS1)NCc1ccccn1	61470183	XHWZGUSGOAPHCL-ZDUSSCGKSA-N	296.461	3.412	50	40	CGGB	
Cc1cc(NC(=O)/C(C#N)=C/c2c[nH]c3ccccc23)no1	44921460	SKNZDIDRMSXESB-YRNVUSSQSA-N	292.298	3.010	50	40	CGGB	
C/C(=N/NC(N)=O)c1ccc(C2CCCCC2)cc1	80324602	YLIWBCSVTJTFBY-BOPFTXTBSA-N	259.353	3.127	50	40	CGGB	
C/C(=N\NC(=O)c1cccc(Br)c1)C(C)C	5383952	HTBBHAHBKRUSRX-NTEUORMPSA-N	283.169	3.211	50	40	CGGB	
O=C(CCl)COc1ccc(Cl)cc1Cl	32108097	YIMUDSWZZJNIPP-UHFFFAOYSA-N	253.512	3.180	50	40	CGGB	
CCCCNCC(=O)NN(c1ccccc1)c1ccccc1	3292246	DRHQGLIAMFACPH-UHFFFAOYSA-N	297.402	3.246	50	40	CGGB	
N#CC(C#N)=CNC(=S)Nc1ccc(Cl)c(Cl)c1	104303267	SMVXMGKOZVDONB-UHFFFAOYSA-N	297.170	3.211	50	40	CGGB	
C[C@H](Cl)C(=O)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F	3887335	YLZOXKUMFHRVNS-YFKPBYRVSA-N	296.632	3.179	50	40	CGGB	
COc1ccccc1/C=C(\C#N)C(=O)Nc1cccc(F)c1	256035	LFVIQYKPYKUIPJ-UKTHLTGXSA-N	296.301	3.380	50	40	CGGB	
Cc1ccc(/N=N/C(C#N)=C(\N)N2CCCCC2)cc1	6844946	KGRUYUKFAAGIRV-HOTZHUKSSA-N	269.352	3.216	50	40	CGGB	
COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)C#N)o1	6182340	IQIMRWLLBVXBLI-UHFFFAOYSA-N	295.254	3.294	50	40	CGGB	
CCCCCOc1ccc(NC(=O)CCl)cc1	5418945	VCVBBNHFAMQIHL-UHFFFAOYSA-N	255.745	3.433	50	40	CGGB	
CCOC(=O)/C(C#N)=C/Nc1cc(Cl)cc(Cl)c1	14796347	PITHNVNQYRJDLB-BQYQJAHWSA-N	285.130	3.376	50	40	CGGB	
CCc1ccc(CC(=O)N/N=C\c2ccc(F)cc2)cc1	409365011	SBVUULRHBMNNCH-UNOMPAQXSA-N	284.334	3.081	50	40	CGGB	
CCOc1ccc(/C=N/NC(=O)CCc2ccccc2)cc1	580851	CYRGEBUPHCSUFC-XMHGGMMESA-N	296.370	3.168	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C/c1ccc([N+](=O)[O-])cc1	2518596	FGSUBWNNHWYOKD-DHZHZOJOSA-N	258.277	3.117	50	40	CGGB	
Cn1cc(/C=N/NC(=O)c2cccc(F)c2)c2ccccc21	43306	XJSDKIFDONIJTP-VXLYETTFSA-N	295.317	3.081	50	40	CGGB	
O=C1OC(=O)c2ccccc2/C1=C\C=C\c1ccccc1	100473584	IAGOJUIEGHOPKG-LVEAOLTQSA-N	276.291	3.480	50	40	CGGB	
C[C@H](Cl)C(=O)Oc1ccc(C(=O)[C@@H](C)Cl)cc1	100594824	DBJYBOKKDJHCNM-SFYZADRCSA-N	275.131	3.029	50	40	CGGB	in-vitro
Cc1ccccc1C(=O)N/N=C/c1cn(C)c2ccccc12	9201161	VOOLYIIATRNKOK-YBFXNURJSA-N	291.354	3.251	50	40	CGGB	
COc1c(C(=O)Cl)cc(C(C)(C)C)cc1[N+](=O)[O-]	57339152	ZZHYAHFUNXURHU-UHFFFAOYSA-N	271.700	3.280	50	40	CGGB	
Cc1cc(/C=C(/C#N)C(=O)N(C)C)c(C)n1C1CCCC1	408774748	MZWUBLDBAFRLFW-GDNBJRDFSA-N	285.391	3.215	50	40	CGGB	
COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CCl	308547	PDTJRUYYFVKOAC-UHFFFAOYSA-N	279.767	3.463	50	40	CGGB	
COC(=O)[C@@H](Cl)c1c(Cl)cccc1Cl	50977697	BJFTXKVCMGIKEA-QMMMGPOBSA-N	253.512	3.446	50	40	CGGB	
C/C(=N\NC(=O)C1CCCCC1)[C@H]1C[C@@H]2CC[C@@H]1C2	102384935	XMHDXPAASTZEML-XDGAUJLASA-N	262.397	3.495	50	40	CGGB	
C=CCSC1=C(C#N)[C@H](c2ccc(F)cc2)CC(=O)N1	9087456	VOUBNUQEQAZBDM-LBPRGKRZSA-N	288.347	3.084	50	40	CGGB	
CCn1cccc1/C=C(/C#N)c1ccc(C(=O)O)cc1	408544138	UYYUPQMREJJPMH-UVTDQMKNSA-N	266.300	3.270	50	40	CGGB	
CCCC[C@@H](/C=N/NC(=O)c1ccccc1O)CC	4091407	KBYAJEIPSUUDKV-JASJWYONSA-N	262.353	3.324	50	40	CGGB	
Cc1cc(C(=O)NNC(=O)CCC2CCCCC2)c(C)o1	3569923	CGUDHINVGGEHGE-UHFFFAOYSA-N	292.379	3.018	50	40	CGGB	
Cn1cc(/C=N/NC(=O)Nc2ccccc2)c2ccccc21	559412	HXINFJFJAWBWNR-WOJGMQOQSA-N	292.342	3.334	50	40	CGGB	
O=P(CCCl)(c1ccccc1)c1ccccc1	1445020	NKERFCKSIIOGTM-UHFFFAOYSA-N	264.692	3.239	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@@H]2C)cc1	6900935	AJXKMKLQFWNJBG-ZDGMZETASA-N	298.386	3.297	50	40	CGGB	
Fc1ccccc1CO[C@H](CCl)CBr	110748200	XLWUDUMIKSNXPH-VIFPVBQESA-N	281.552	3.345	50	40	CGGB	
Cc1cccc(/C=N/NC(=O)CSc2ccccc2)c1	408780927	NMUNMMYDNCCRKQ-GZTJUZNOSA-N	284.384	3.237	50	40	CGGB	
Cc1cc(C)cc(Cc2ccc(/C=C(\C#N)C(N)=O)cc2)c1	408874259	ASAJZUXDCCFEMW-WOJGMQOQSA-N	290.366	3.287	50	40	CGGB	
CO[Si](CCCSc1cccs1)(OC)OC	199686794	IEALAANSRUPKOC-UHFFFAOYSA-N	278.471	3.108	50	40	CGGB	
O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1ccco1	227769	DGPOESJBNMHHIQ-VIZOYTHASA-N	283.114	3.350	50	40	CGGB	
O=C(O)[C@H](Cl)[C@H](Cl)c1ccccc1Cl	1685376	ROGNXLKOZPRNHI-HTQZYQBOSA-N	253.512	3.312	50	40	CGGB	
C[C@H](CCl)NC(=O)Nc1cccc2c1CCCC2	6443024	LLXCSIAZUOWEQN-SNVBAGLBSA-N	266.772	3.314	50	40	CGGB	
CC(C)[C@H](Br)C(=O)Nc1ccccc1	9646665	UQQHXKRPBKQRLO-JTQLQIEISA-N	256.143	3.045	50	40	CGGB	
O=[N+]([O-])c1ccc(/C=C\C=C\C2(CCl)OCCO2)cc1	17375628	GGHSZBCEDMGJEK-UEAKZQPUSA-N	295.722	3.146	50	40	CGGB	
COC(=O)[C@@H](Cl)c1cc(Cl)cc(Cl)c1	50978112	RUMPZVZHBSXPSH-QMMMGPOBSA-N	253.512	3.446	50	40	CGGB	in-vitro
COc1cc2c(cc1/C=C(\C#N)C(=O)C(C)C)O[C@H](C)C2	40549558	JCFVHXSOTYNLSY-JBARUQGQSA-N	285.343	3.151	50	40	CGGB	
CCCC[C@@H](C(=O)O)[C@H](C)CC(=O)NNc1ccccc1	4559093	NSLSFEASCLMMRX-TZMCWYRMSA-N	292.379	3.047	50	40	CGGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)C(=O)NC1CCCC1	49372029	DNTGCFZJMKVKND-XFFZJAGNSA-N	290.750	3.011	50	40	CGGB	
Cc1ccc2n1-c1ccccc1CN1C[C@H](CCl)O[C@H]21	260746713	VNRCBDJWGOKSME-XJKSGUPXSA-N	288.778	3.238	50	40	CGGB	
O=C(N/N=C/C1CCCCC1)c1cc(Cl)ccc1O	370057	LNJLRIULTFESJC-CXUHLZMHSA-N	280.755	3.342	50	40	CGGB	
O=C(CCSc1ccccc1)N/N=C/c1ccccc1	59473630	RHZJADGRGXNVQG-GHRIWEEISA-N	284.384	3.319	50	40	CGGB	
N#C[C@@H](C(=O)N/N=C/c1ccc(Cl)cc1)c1ccccc1	409204545	IMGPROLUIHXVLW-SKCQWOFPSA-N	297.745	3.097	50	40	CGGB	
ICc1ccnc2ccccc12	13283033	TUGIIQFPTFAPAF-UHFFFAOYSA-N	269.085	3.170	50	40	CGGB	
CC(C)(C)N(Cc1cccc(F)c1)C(=O)CCl	57214351	NDPWEBDHZUVUKM-UHFFFAOYSA-N	257.736	3.192	50	40	CGGB	
Cc1cccc(/C=C(\C#N)c2nnc3n2CCCCC3)c1	5417352	JLVJOHLBVVABOL-RVDMUPIBSA-N	278.359	3.377	50	40	CGGB	
O=C(N/N=C\c1ccccc1)c1ccccc1Cl	32011023	PIEWRITYFYVJPO-YBEGLDIGSA-N	258.708	3.104	50	40	CGGB	
N#C[C@@H]1c2ccccc2C=CN1C(=O)CCCCl	5903735	HQCYYDZZWJXIFC-CYBMUJFWSA-N	260.724	3.083	50	40	CGGB	
CC[C@H](C)Oc1ccc(/C=C(/C#N)C(N)=S)cc1OC	6224638	VDKSHLSOXRRRBG-BZPKPHBRSA-N	290.388	3.066	50	40	CGGB	
CC(C)CCOC(=O)[C@](C)(O)[C@H](Cl)c1ccccc1	1734169	IUSYUECDBOEUSX-UKRRQHHQSA-N	284.783	3.307	50	40	CGGB	
COc1ccc(OCC(=O)N/N=C(\C)CCC(C)C)cc1	5164370	JDFLINMMRJPFSI-GHRIWEEISA-N	292.379	3.002	50	40	CGGB	
N#C/C(=C/c1ccsc1)C(=O)Nc1ccccc1	16989432	SDIXVURDKJRCSH-WQLSENKSSA-N	254.314	3.294	50	40	CGGB	
Fc1ccc(SCCBr)c(F)c1	37381742	NHVQKUCIRCYMTB-UHFFFAOYSA-N	253.111	3.452	50	40	CGGB	
Cc1nc(-c2ccc(CBr)c(F)c2)no1	228943530	IBEKLHZWUNHYEZ-UHFFFAOYSA-N	271.089	3.079	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccccn2)cc1C	223166499	UQIJPNUVNIMLNY-UVTDQMKNSA-N	277.327	3.244	50	40	CGGB	
C/C(=N\NC(=O)C(F)(F)F)c1ccc(Cl)cc1Cl	5008393	VTGUJBQPHOPBNT-FZSIALSZSA-N	299.079	3.396	50	40	CGGB	
C/C(=N\NC(=O)c1cccs1)c1cccc(C)c1	484324	CJQSLKLKCMMSNP-RVDMUPIBSA-N	258.346	3.211	50	40	CGGB	
Cc1ccc(CC(=O)N/N=C/c2ccc(Cl)cc2)cc1	512112	DHFBMJASJXESJB-WOJGMQOQSA-N	286.762	3.341	50	40	CGGB	
Cc1ccc(S(=O)(=O)O/C=C(\C#N)c2ccccc2)cc1	38602708	VODDZCKFFOOWGT-NTCAYCPXSA-N	299.351	3.265	50	40	CGGB	
O=C(OCc1ccccc1)N1CCC[C@H](Cl)C1	79436574	MTEPMPARHBCILW-LBPRGKRZSA-N	253.729	3.026	50	40	CGGB	
CCOc1ccc(NC(=O)NNc2ccc(F)cc2)cc1	91983776	APTTWAMMMTVXKW-UHFFFAOYSA-N	289.310	3.373	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1C)c1ccc([N+](=O)[O-])cc1	493584	MGXLGBCJXHCHNN-SFQUDFHCSA-N	297.314	3.057	50	40	CGGB	
C[C@H](Cl)CNC(=O)Nc1cccc2c1CCCC2	5160490	OCMOBCZPWWOYAC-JTQLQIEISA-N	266.772	3.314	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(N)cc1	112787	SPEFDBDCENZWLZ-VCHYOVAHSA-N	287.750	3.076	50	40	CGGB	
CCCCc1sc(/C=C(/C#N)C(=O)OC)cc1[N+](=O)[O-]	13601001	MQIYAZWUQKXUCW-TWGQIWQCSA-N	294.332	3.079	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(C)c(C)c1)c1ccc(O)cc1	14134599	BBRVHHQIJUEYMG-XMHGGMMESA-N	296.370	3.092	50	40	CGGB	
N#C/C(=C/c1ccc(C#N)cc1)c1ccc(C#N)cc1	582298	FIQHDYSKLBVYKP-MFOYZWKCSA-N	255.280	3.494	50	40	CGGB	
N#C/C(=C/c1ccc(O)cc1)c1cccc([N+](=O)[O-])c1	33509841	ZABVKRCGMHESRP-JYRVWZFOSA-N	266.256	3.365	50	40	CGGB	
C/C(=N/NC(=O)Cn1ccc2ccccc21)c1cccs1	197380868	VFZOGIOXLJXACB-ATVHPVEESA-N	297.383	3.243	50	40	CGGB	
COc1ccc(NC(=O)/C(C#N)=C/C=C/c2ccco2)cc1	262693	PBETYHAXCJUVLE-OKIZLYGUSA-N	294.310	3.390	50	40	CGGB	
Cc1ccsc1/C=N/NC(=O)Cc1c[nH]c2ccccc12	11566038	IUGOZSZMJCQLPD-VCHYOVAHSA-N	297.383	3.231	50	40	CGGB	
C/C(=N\NC(=O)C1CCCCC1)c1ccc([N+](=O)[O-])cc1	13111675	RJRYRUHUDNUOIX-LFIBNONCSA-N	289.335	3.015	50	40	CGGB	
CC(C)OC(=O)/C(C#N)=C/c1cn(C)c2ccccc12	503544	UTTAUBPULVHFKP-XYOKQWHBSA-N	268.316	3.037	50	40	CGGB	
CC(C)Oc1ccccc1/C=N/NC(=O)c1ccccc1	6538964	DFCGVNJAZLHUDP-LDADJPATSA-N	282.343	3.238	50	40	CGGB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc[nH]2)c1	15934539	AEAPQRRMLUDXRU-UKTHLTGXSA-N	265.316	3.177	50	40	CGGB	
COc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1	408541171	BUSKVVKRAAISFX-GDNBJRDFSA-N	279.295	3.458	50	40	CGGB	
COc1ccc2c(c1)C[C@@H](C)C/C2=N/NC(=O)c1ccco1	32116452	XMYAAEJVBOJWNL-FOTIKMNESA-N	298.342	3.005	50	40	CGGB	
N#CC1=C(O)Oc2ccc(N)cc2[C@H]1c1ccccc1F	730658	NKXBHXYVYCDBHB-OAHLLOKOSA-N	282.274	3.225	50	40	CGGB	
[C-]#[N+][C@H](CCCC)S(=O)(=O)c1ccc(C)cc1	100247036	UJVOYIUYZNRPPZ-ZDUSSCGKSA-N	251.351	3.204	50	40	CGGB	
O=C(CCl)c1cc(F)c(Br)cc1F	70022432	LTVUJSQJLLKJAT-UHFFFAOYSA-N	269.472	3.149	50	40	CGGB	
Cc1cccc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)c1	33411885	AHQRHVLXJSVLJO-UVTDQMKNSA-N	278.311	3.246	50	40	CGGB	
CC(=O)Oc1ccccc1C(=O)CCCCBr	575361999	SZNPRITXJYHYFC-UHFFFAOYSA-N	299.164	3.360	50	40	CGGB	
CN(C)c1ccc(/C=C(/C#N)C(=O)Nc2ccccc2F)o1	204986663	QUVJXIIJLNYVHC-LUAWRHEFSA-N	299.305	3.030	50	40	CGGB	
O=C(/C=C/c1ccccc1)OC(=O)/C=C/c1ccccc1	85773085	FXEDRSGUZBCDMO-PHEQNACWSA-N	278.307	3.483	50	40	CGGB	
COc1cccc(N/C=C(\C#N)C(=O)Nc2ccccc2)c1	57413906	ZIFSQHJCKPFOCD-OUKQBFOZSA-N	293.326	3.153	50	40	CGGB	
C[C@H]1C/C(=N\NC(=O)c2cccnc2)CC(C)(C)C1	5018228	PDPCGBLSAWOQPO-ZDQRYUTBSA-N	259.353	3.014	50	40	CGGB	
Cc1nc2sccn2c1C(=O)NN=C1CCCCCC1	409016511	UVFIYZHEFQCMIK-UHFFFAOYSA-N	290.392	3.144	50	40	CGGB	
O=S(=O)(c1ccccc1)[C@H]1Cc2ccccc2[C@@H]1Cl	339637	HNQCOBDJYPPWQE-GJZGRUSLSA-N	292.787	3.365	50	40	CGGB	
N#Cc1c(NC(=O)CCCl)sc2c1CCCCC2	3887851	LLWGECDSVWTFQA-UHFFFAOYSA-N	282.796	3.456	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)o1	408790068	NAIOKIYEYBDYIH-FMIVXFBMSA-N	282.299	3.142	50	40	CGGB	
Fc1cccc(N2CC[C@@H](CBr)C2)c1	96511422	LLNGEWWFNDIABL-VIFPVBQESA-N	258.134	3.047	50	40	CGGB	
CCOC(=O)c1ccccc1C(=O)C(C)(C)CCl	575361809	MOFNGGKRPKQMQT-UHFFFAOYSA-N	268.740	3.311	50	40	CGGB	
CCOC(=O)/C(C#N)=C1/C=Cc2cc(C)ccc2N1CC	100091369	SRRORYDSWINCTF-PEZBUJJGSA-N	282.343	3.189	50	40	CGGB	
O=[N+]([O-])c1cc(CCl)ccc1OCCBr	1724578	AKFSAABIFZPNMC-UHFFFAOYSA-N	294.532	3.107	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)cc1	6899348	AJXKMKLQFWNJBG-NCWWNVCXSA-N	298.386	3.297	50	40	CGGB	
Cc1ccccc1NC(=O)N/N=C/C=C/c1ccco1	47080666	IFKAHUPSZJTQOK-LVVPDBGKSA-N	269.304	3.409	50	40	CGGB	
CC(C)C[C@@H]1C(C(C)C)=CC(C#N)=C(N)C1(C#N)C#N	95117455	PLPXAINRYMTVKC-CQSZACIVSA-N	268.364	3.015	50	40	CGGB	
CC1=C[C@H](C)C2(COC(CBr)OC2)[C@H](C)C1	5447500	QHTOBVTUAAGHMD-ZFDZMSFRSA-N	289.213	3.363	50	40	CGGB	
COc1ccc(-c2cc(CCl)no2)cc1OC	20315417	COCKUCDQSYROPY-UHFFFAOYSA-N	253.685	3.098	50	40	CGGB	
CN(C)/C=C(\C#N)c1ncc(C(F)(F)F)cc1Cl	52507920	VFLZKLGOSZEREO-VOTSOKGWSA-N	275.661	3.180	50	40	CGGB	
CCOc1ccc(Br)cc1/C=C/C#N	6657019	CXGUZBSZXQBPIE-ONEGZZNKSA-N	252.111	3.385	50	40	CGGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccc(N)c1	5282529	ABAHLSAHXPBADM-VCHYOVAHSA-N	287.750	3.076	50	40	CGGB	
COC(=O)c1cccc(OCCCCBr)c1	34551123	SAIREJQHCVPLLS-UHFFFAOYSA-N	287.153	3.027	50	40	CGGB	
C[C@@]1(CO)CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082199	JENIEAXQFJWZPL-OAHLLOKOSA-N	264.752	3.475	50	40	CGGB	
COC(=O)[C@@H](Cl)Cc1ccc(Cl)cc1Cl	165563	CIJDYSFGMGJYSY-VIFPVBQESA-N	267.539	3.316	50	40	CGGB	
N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)s1)C(N)=O	5214830	KSQSGOIRLNMVAJ-JXMROGBWSA-N	288.759	3.461	50	40	CGGB	
Cc1cc(C)c(NC(=O)N(CCCl)N=O)cc1C	5080405	FXYWORIBAIVFCT-UHFFFAOYSA-N	269.732	3.366	50	40	CGGB	
CCOc1ccc(C(=O)N/N=C/c2ccccc2C)cc1	5906920	NOSGOCMOIICQKT-LDADJPATSA-N	282.343	3.158	50	40	CGGB	
CC1=C(C#N)[C@@H](c2cccs2)C2=C(N1)C1CCN2CC1	100329774	MNYWJOTULUCNDY-AWEZNQCLSA-N	283.400	3.170	50	40	CGGB	
O=C(CCl)O/C(=C/Cl)c1nnc(-c2ccccc2)o1	34704685	SOQJPHDEKPIGKA-RMKNXTFCSA-N	299.113	3.056	50	40	CGGB	
CCN(CC)P(=O)(N(CC)CC)N(CC)CC	95704241	ROZPNEGZBIUWBX-UHFFFAOYSA-N	263.366	3.120	50	40	CGGB	
O=C(CCl)c1ccc(C(=O)C(Cl)Cl)cc1	4265731	UMBPHDIHMFKXGX-UHFFFAOYSA-N	265.523	3.095	50	40	CGGB	biogenic
CCn1cc(/C=N/NC(=O)c2ccco2)c2ccccc21	409371976	KORLRWMZLJMYHD-LICLKQGHSA-N	281.315	3.018	50	40	CGGB	
COc1ccccc1C(=O)NN=C1CCCCCC1	368520	XUHCKUDCDLMLRZ-UHFFFAOYSA-N	260.337	3.135	50	40	CGGB	
Cc1ccc(NC(=O)NNc2cccc(Cl)n2)cc1	480144	KXMZQRBKNOOUBT-UHFFFAOYSA-N	276.727	3.192	50	40	CGGB	
CCCCC[C@@H](Br)C(=O)OC(C)C	1589678	AEHIJYHFKVIIAE-SECBINFHSA-N	251.164	3.282	50	40	CGGB	
Cc1cc2oc(=O)cc(C)c2cc1NC(=O)CCCCl	2133706	UIPRDYGOZGYNER-UHFFFAOYSA-N	293.750	3.367	50	40	CGGB	biogenic
N#C/C(=C/c1ccc(O)cc1)Cn1cnc2ccccc21	408691864	UZFCOPVHUYDMIN-ZROIWOOFSA-N	275.311	3.349	50	40	CGGB	
CCCCSC(SCCCC)=C(C#N)C(N)=O	255187473	DSOMLAZESCCDAU-UHFFFAOYSA-N	272.439	3.273	50	40	CGGB	
CC[Si](CC)(CC)O[C@H](N(C)C)C(F)(F)F	627281293	DNTJXXXXAZRRJU-VIFPVBQESA-N	257.372	3.458	50	40	CGGB	
O=S(=O)(c1ccccc1)[C@H]1CCCC[C@@H]1Cl	1700445	OBWNQTHXCSRBBL-RYUDHWBXSA-N	258.770	3.010	50	40	CGGB	
Cc1c(C(=O)O)cccc1-c1ccc(C=C(C#N)C#N)o1	4524311	CQSYCTJJHLIVJR-UHFFFAOYSA-N	278.267	3.384	50	40	CGGB	
CC/C(C)=N/NC(=O)CCSc1ccccc1	408725715	GXMMVXJELWHFDB-SDNWHVSQSA-N	250.367	3.071	50	40	CGGB	
CC[C@H](C)OC(=O)OC[C@@H](Br)C(F)(F)F	1083809131	JVBCOAXQMNCEDL-NTSWFWBYSA-N	293.079	3.264	50	40	CGGB	
Cc1cc(C(=O)N/N=C\c2ccccc2Cl)c(C)o1	5203731	FJRZOBVXRWVIIQ-PXNMLYILSA-N	276.723	3.314	50	40	CGGB	
Cc1occc1C(=O)NN=C1C2CC3CC(C2)CC1C3	375468	PFBAEILHFZSPDE-UHFFFAOYSA-N	272.348	3.130	50	40	CGGB	
N#CC(C#N)=C1NC(c2ccccc2)=C2CCCC2=C1C#N	102413683	QAJJIHCRSRBBAL-UHFFFAOYSA-N	284.322	3.306	50	40	CGGB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)N/N=C/c1ccc(O)cc1)C2	100869169	PQZHJSXKEMUNIG-YBPPGXJBSA-N	298.386	3.225	50	40	CGGB	
Cc1ccc(NC(=O)Cc2nc(CCl)cs2)cc1	3327448	HPLKZLHFGQFTPA-UHFFFAOYSA-N	280.780	3.372	50	40	CGGB	aggregator,in-vitro
Cc1ccc(S(=O)(=O)O/C(=C/C#N)c2ccccc2)cc1	15828723	PEBOQXDGEBWWOM-LFIBNONCSA-N	299.351	3.265	50	40	CGGB	
COc1ccc(/C=C/C(=O)N/N=C/c2ccc(C)cc2)cc1	409056912	FHUFDQLIQYGKKM-CBLICJDJSA-N	294.354	3.167	50	40	CGGB	
CCOC(=O)N/N=C\c1ccc(Cl)cc1Cl	31342955	ZMIBUQWEEDLLRS-MLPAPPSSSA-N	261.108	3.073	50	40	CGGB	
O=C(N/N=C1\C[C@H]2CC[C@@H]1C2)c1c(O)ccc2ccccc12	44790564	ICTBSQKWFJAACR-NKJCPOSTSA-N	294.354	3.451	50	40	CGGB	
Nc1cccc(C(=O)N/N=C/c2cccc3ccccc23)c1	45782	BNTDWVDIEWFPSL-UDWIEESQSA-N	289.338	3.186	50	40	CGGB	
O=C(NCCBr)c1ccc(Cl)c(Cl)c1	5943808	HZAINEHYUNPCNM-UHFFFAOYSA-N	296.979	3.118	50	40	CGGB	
CSc1ccc(/C=N/NC(=O)Cc2ccccc2)cc1	524492	CJOKUDFDZLJPBK-SFQUDFHCSA-N	284.384	3.101	50	40	CGGB	
CCN(CC)C(=O)/C(C#N)=C/c1c(C)n(C)c2ccccc12	59678220	WOXGOKQSKUULHZ-SDNWHVSQSA-N	295.386	3.262	50	40	CGGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2cccn2C)c1C	409086884	HRCDVQHBCKDFMM-UVTDQMKNSA-N	279.343	3.188	50	40	CGGB	
Clc1cccc(-c2nc(CBr)no2)c1	95932330	FTYAIPZANSSXPJ-UHFFFAOYSA-N	273.517	3.285	50	40	CGGB	
Cc1cccc(C(=O)/C(C#N)=C\c2ccc(O)cc2)c1	97990788	WTBPHHHQESPHII-GDNBJRDFSA-N	263.296	3.491	50	40	CGGB	
C[C@H]1C[C@@H](CBr)N(C(=O)OC(C)(C)C)C1	952958966	WUARHZWSFMJLHR-IUCAKERBSA-N	278.190	3.027	50	40	CGGB	
C/C(=N\NC(=O)c1cccnc1)c1cccc2ccccc12	19720216	DRGBBAMLUJPODH-DEDYPNTBSA-N	289.338	3.389	50	40	CGGB	
Cc1nc(CCl)c(-c2ccc([N+](=O)[O-])cc2)o1	1690094	HRKKOOXTLYSJPF-UHFFFAOYSA-N	252.657	3.297	50	40	CGGB	
O=S1(=O)C[C@@]23C=CC=C[C@]2(CCCCC3)[C@H]1Cl	104280557	UKXUMNISSSNTOH-YNEHKIRRSA-N	272.797	3.043	50	40	CGGB	
Cn1cccc1/C=C(/C#N)C(=O)Nc1ccc(Cl)cc1	33700072	VBGWZONINFHTNC-LUAWRHEFSA-N	285.734	3.224	50	40	CGGB	
O=C(/C=C/c1cccs1)NNc1ccc(F)cc1	45971653	JNHVTPODCRGDET-BQYQJAHWSA-N	262.309	3.044	50	40	CGGB	
CC(/C=C\c1ccccc1)=N\NC(=O)c1ccccc1O	17141868	UOFPJBMDGDAKQJ-RJSGAIQGSA-N	280.327	3.211	50	40	CGGB	
Cc1ccc2nc(NNC(=O)c3ccccc3)sc2c1	4121376	RSEGPZSEPPORKC-UHFFFAOYSA-N	283.356	3.362	50	40	CGGB	
N#CC(C#N)=C1CCC(OC(=O)c2ccccc2)CC1	339686	LAPOGBNQTXCWQD-UHFFFAOYSA-N	266.300	3.130	50	40	CGGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C#N)cc2)cc1	563934	RTYDZMRPTVLJMB-MHWRWJLKSA-N	287.322	3.412	50	40	CGGB	
C[C@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1ccccc1	3238314	NMGGJUZRPGJWDL-IMUHQLSFSA-N	268.360	3.288	50	40	CGGB	
OC[C@@H](Cl)[C@@H]1CCCCCCCCCC[C@@H]1O	5282847	GVUJCTTYUDBJOS-MJBXVCDLSA-N	262.821	3.478	50	40	CGGB	
Cc1cc(I)cc(/C=C\C#N)c1	203879235	AQCASFHAHXVWFU-IHWYPQMZSA-N	269.085	3.136	50	40	CGGB	
C/C(=N\NC(=O)c1ccncc1)c1cc(C)c(C)cc1C	1464964	CDISSASUBFTEQG-XMHGGMMESA-N	281.359	3.161	50	40	CGGB	
CC(C)C(=O)Nc1ccc(C(=O)[C@H](C)Cl)cc1	3351150	NKRRDBOALIKWRC-VIFPVBQESA-N	253.729	3.091	50	40	CGGB	
CCOC(=O)c1[nH]c2ccc(C)cc2c1N=C=S	71289379	OAFFCGRVLNIMQF-UHFFFAOYSA-N	260.318	3.387	50	40	CGGB	
O=P12N(CCN1c1ccccc1)CCN2c1ccccc1	73411021	TWSJYLKBYGTNRT-UHFFFAOYSA-N	299.314	3.437	50	40	CGGB	
CCCCc1ccc(C[C@H](Br)C(=O)O)cc1	107843319	WJOXILSLVXIRGC-LBPRGKRZSA-N	285.181	3.420	50	40	CGGB	
CSc1cccc(NC(=O)[C@@H](C)Br)c1	13944979	KRYKXQOZZNQOGT-SSDOTTSWSA-N	274.183	3.130	50	40	CGGB	
Cc1cccc(N[C@@H](C)C(=O)NN=C2CCCC[C@@H]2C)c1	5798978	UCOAVJFIZHWFLQ-KBPBESRZSA-N	287.407	3.478	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C\c1ccc(Cl)cc1Cl	33361079	ADQCTBUJUBNBQU-YHYXMXQVSA-N	283.158	3.425	50	40	CGGB	
O=[N+]([O-])c1ccccc1-c1cc(CBr)on1	215637325	DLAKGFFFRRQIDA-UHFFFAOYSA-N	283.081	3.145	50	40	CGGB	in-vitro
CC(C)CC(=O)N/N=C/c1ccc(Cl)c(Cl)c1	5384109	DTKFRKYSRNFTAK-VIZOYTHASA-N	273.163	3.490	50	40	CGGB	
CC1(C)[C@H](Cl)C1(Br)Br	162162	YSPBDBYOWIVGOA-VKHMYHEASA-N	262.372	3.120	50	40	CGGB	
CCOC(=O)/C(C#N)=C/c1ccc2ccccc2c1	586975	OCPOYALXTVXRED-XNTDXEJSSA-N	251.285	3.310	50	40	CGGB	
CCc1cc(C(=O)N/N=C2\C[C@H]3CC[C@H]2C3)cs1	104499673	UPWMGETVMXCFRT-YPBGZZDTSA-N	262.378	3.216	50	40	CGGB	
CCC/C(=N/NC(=O)[C@@H]1CC12CCC2)c1ccccc1	4199685	SYSWWHSTKTXZPC-JZYMCLRRSA-N	270.376	3.497	50	40	CGGB	
CCc1ccc(NC(=O)/C(C#N)=C\c2cccnc2)cc1	97990535	XISKXUZGJCABOT-GDNBJRDFSA-N	277.327	3.190	50	40	CGGB	
C[C@@H](Br)C(=O)c1cccc(Br)c1	39248340	BLSYJFIEQBRDBJ-ZCFIWIBFSA-N	291.970	3.415	50	40	CGGB	
O=P(c1ccccc1)(c1ccccc1)c1ccccc1F	95611999	MTSVGCFANKMACF-UHFFFAOYSA-N	296.281	3.465	50	40	CGGB	
O=C(N/N=C/c1cccnc1)c1ccc(Cl)cc1Cl	256363	VFGWZZDRYVQPRO-CAOOACKPSA-N	294.141	3.152	50	40	CGGB	
COC(=O)[C@@H](Cc1cc(Cl)ccc1Cl)SC#N	528101	YJIASSPARVAAEH-SNVBAGLBSA-N	290.171	3.292	50	40	CGGB	
Cc1ccc2c3c1C(=C(C#N)C#N)C(=O)N3C(C)(C)C[C@H]2C	544378	YLKJOKHDLLLLOY-LLVKDONJSA-N	291.354	3.428	50	40	CGGB	
O=C(N/N=C/c1cccn1-c1ccccc1)c1ccccc1	59248863	TXTDCPLGUQSNEC-XMHGGMMESA-N	289.338	3.241	50	40	CGGB	
COc1ccc(/C=C/C=C(/C#N)C(=O)NC2CCCC2)cc1	72701408	QFLDRWVOHMXJTF-BETQINKTSA-N	296.370	3.217	50	40	CGGB	
NNC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1	226257900	KDQNIPUHUDWNDU-ZZXKWVIFSA-N	297.141	3.257	50	40	CGGB	
CC(C)(C)OC(=O)N/N=C/c1ccc2c(c1)CCC2	1601752	URNFNRBZQMTDNW-MHWRWJLKSA-N	260.337	3.034	50	40	CGGB	
CCOc1ccc(/C=C(\C#N)C(=O)N2CCCCC2)cc1	1468268	ZGSLIVBWCHARFX-NTCAYCPXSA-N	284.359	3.005	50	40	CGGB	
Cc1cc(SC#N)cc(C)c1NC(=O)CCl	3289750	OCBBHLKACGBRNA-UHFFFAOYSA-N	254.742	3.054	50	40	CGGB	
C/C(=N/NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(O)cc1	13325292	NJQRAQPIFFOOQH-XXJCARGKSA-N	294.354	3.036	50	40	CGGB	
C[C@H](Cl)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2	35222669	BIHJSEKPLJLDBH-WDEREUQCSA-N	265.784	3.370	50	40	CGGB	
Cc1cc(Cl)cc(Cl)c1OCC(=O)N=C=S	70461493	XALVDOHUKGSYMW-UHFFFAOYSA-N	276.144	3.310	50	40	CGGB	
C/C(=N\NC(=O)OC(C)(C)C)c1ccc(F)cc1	5480042	UHRUZFQNQNAOOO-OQLLNIDSSA-N	252.289	3.074	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C\c1ccc([N+](=O)[O-])cc1	5900745	FGSUBWNNHWYOKD-FLIBITNWSA-N	258.277	3.117	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1ccc(C(C)(C)C)cc1	40889051	RTRPXXBSAKUJNP-RAXLEYEMSA-N	257.333	3.454	50	40	CGGB	
ClCCN(CCBr)Cc1ccccc1	1713595	OWWOYUNZFUZLBM-UHFFFAOYSA-N	276.605	3.122	50	40	CGGB	
C/C(=N\NC(=O)c1cc2ccccc2cc1O)C1CC1	5370235	DDXZXWPZPRZHDI-LICLKQGHSA-N	268.316	3.061	50	40	CGGB	
Cc1ccc(C(=O)/C(C#N)=C/c2ccc(O)cc2)cc1	4679485	ZCRIMGQGESGXJV-XNTDXEJSSA-N	263.296	3.491	50	40	CGGB	
ClCCOc1ccc2nc3ccccc3nc2c1	85392855	NQFHVLFAQQBHTD-UHFFFAOYSA-N	258.708	3.401	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1[N+](=O)[O-])c1ccc(C)cc1	342632	FGIOURDMCYFLQW-SFQUDFHCSA-N	297.314	3.057	50	40	CGGB	
C[C@H]1C[C@@H](C)CN(c2ccccc2NC(=O)CCl)C1	15417084	AUZKLXXUJVNMAX-TXEJJXNPSA-N	280.799	3.346	50	40	CGGB	
O=C(O)CCCCCCCC[C@@H](Cl)CC(=O)O	4975398	ZJONZNGFFLQTHN-SNVBAGLBSA-N	264.749	3.274	50	40	CGGB	
CCCCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1	3335370	RSABOFVKVHSDDJ-XDHOZWIPSA-N	297.358	3.024	50	40	CGGB	
COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(F)cc1	7164472	NBXHGUYJCXGHFY-JLHYYAGUSA-N	296.301	3.380	50	40	CGGB	
O=S1(=O)C[C@@]23CCCCC[C@]2(CCCC3)[C@@H]1Cl	104280566	DOUPBQQCXWICIO-AGIUHOORSA-N	276.829	3.491	50	40	CGGB	
Cc1ccccc1NCC(=O)N/N=C/C=C/c1ccccc1	2903483	XPKMHNHFOUMMCT-OYZPYISSSA-N	293.370	3.222	50	40	CGGB	
N#C/C(=C\c1ccccc1)C(=O)Oc1ccc(C=O)cc1	408752931	MJEVQWZBMJTCOX-XNTDXEJSSA-N	277.279	3.012	50	40	CGGB	
Cc1nc(CBr)ccc1C(F)(F)F	307261770	VUBCWXODBKASEQ-UHFFFAOYSA-N	254.049	3.304	50	40	CGGB	
O=C(N/N=C/c1ccccn1)c1ccc(Cl)cc1Cl	826043	IJJQPEPNPRXMAV-CAOOACKPSA-N	294.141	3.152	50	40	CGGB	
COc1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1OC	5676061	PNPCJSAIIIBNHD-XNTDXEJSSA-N	293.322	3.494	50	40	CGGB	
NNC(=O)c1ccc(Cl)cc1Nc1ccc(Cl)cc1	1555715	CGOYOUCRZXPWHG-UHFFFAOYSA-N	296.157	3.341	50	40	CGGB	
C[C@H](Cl)c1nc2sc3c(c2c(=O)[nH]1)CCSC3	48412374	VQBSUVNHECCNTN-YFKPBYRVSA-N	286.809	3.074	50	40	CGGB	
Cc1ccc2c(c1C)O[C@H](CI)C2	218742748	QJCUYBRTEOVDAE-JTQLQIEISA-N	288.128	3.042	50	40	CGGB	
FC(F)(F)c1csc(COCCBr)n1	96528171	VTDLRQXEVUKXPY-UHFFFAOYSA-N	290.104	3.073	50	40	CGGB	
O=C(Cl)c1c(F)c(F)c(Br)c(F)c1F	5240605	XVYIQLOULDERAO-UHFFFAOYSA-N	291.425	3.385	50	40	CGGB	
Cc1cccc(NC(=O)O/N=C(/Cl)CCl)c1	100228751	ZMODQGOTOBSTQO-NTEUORMPSA-N	261.108	3.335	50	40	CGGB	
O[C@H](CCl)Cn1c2ccccc2c2ccccc21	157989	SBVKUYWOXYQKGG-LLVKDONJSA-N	259.736	3.394	50	40	CGGB	
Cc1cc(C(=O)Oc2ccc([N+](=O)[O-])cc2)c(C)s1	8075304	LJSQWYJDGFEBPG-UHFFFAOYSA-N	277.301	3.492	50	40	CGGB	
CN(C)C(=O)c1cc(Cl)c(SC#N)c(Cl)c1	59842968	UFMFJMXQDNRBQQ-UHFFFAOYSA-N	275.160	3.268	50	40	CGGB	
COc1ccc(C(=O)NN=C2C3CC4CC(C3)CC2C4)cc1	5916864	PMDADHDSZYGYSC-UHFFFAOYSA-N	298.386	3.237	50	40	CGGB	
COc1ccc(S(F)(F)(F)(F)F)cc1C(N)=O	103631418	VRSIRVJYFNBARY-UHFFFAOYSA-N	277.214	3.452	50	40	CGGB	
CN(C)c1ccc(/C=N/NC(=O)[C@@H]2[C@@H]3CCCC[C@@]32C)cc1	28503358	LAOJFHDFBWWCML-AAPRONAGSA-N	299.418	3.029	50	40	CGGB	
Br[C@@H]1Cc2ccccc2C[C@H]1Br	59270028	HOUFAHCSZPNYFG-NXEZZACHSA-N	289.998	3.312	50	40	CGGB	
CN(C(=O)CCl)C(c1ccccc1)c1ccccc1	3337436	BQEVQASRAQBROG-UHFFFAOYSA-N	273.763	3.473	50	40	CGGB	
COc1cccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c1	148316	PCIMUHLEYODOJR-LFIBNONCSA-N	299.351	3.034	50	40	CGGB	
COc1ccc(NC(=O)/C(C#N)=C\c2cccs2)cc1	33472298	BMHFDLOVACOCKG-LUAWRHEFSA-N	284.340	3.302	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(C)o1	5618349	MMUMMTAVTINWJS-NLGCMCFESA-N	282.343	3.232	50	40	CGGB	
N#C/C(=C/c1cccs1)c1nc(O)c2ccccc2n1	33248175	MGZTXMKFIGMADG-NTMALXAHSA-N	279.324	3.461	50	40	CGGB	
BrC[C@H]1CCCN1Cc1ccccc1	79436683	KRHSDSJDJCNRNN-GFCCVEGCSA-N	254.171	3.046	50	40	CGGB	
C[C@@H](CCl)NC(=O)Nc1cccc2c1CCCC2	5160542	LLXCSIAZUOWEQN-JTQLQIEISA-N	266.772	3.314	50	40	CGGB	
O=C(Oc1ccc([N+](=O)[O-])c2cccnc12)c1ccccc1	3195070	PKDNPAIFRDFZJS-UHFFFAOYSA-N	294.266	3.362	50	40	CGGB	
O=[N+]([O-])[C@H](Cl)[C@@H](Cl)c1ccc(Cl)cc1	1691504	GQPCTFIMQOYHFL-YUMQZZPRSA-N	254.500	3.462	50	40	CGGB	
CC[C@H]1CCC/C1=N\NC(=O)CNc1ccccc1Cl	4550433	CXHXDFDBEUKUKI-RGJLELDCSA-N	293.798	3.434	50	40	CGGB	
Cc1cc2ccccc2n1CC(=O)NN(C)c1ccccc1	7243191	YWSMKAZADYLZEN-UHFFFAOYSA-N	293.370	3.117	50	40	CGGB	
Cc1ccc(CC(=O)N/N=C\c2cc(C)ccc2O)c(C)c1	216038435	PWLDNOAXYXRRGM-ODLFYWEKSA-N	296.370	3.010	50	40	CGGB	
O=C(O)C12C[C@H]3C[C@H](CC(CCBr)(C3)C1)C2	158326	ZRVHQPVFIIJIAI-ASZHBFLOSA-N	287.197	3.443	50	40	CGGB	
N#C/C(=C\c1ccccc1Cl)C(=O)Nc1ccccn1	1803144	QNXDWKVJTXQCKH-FMIVXFBMSA-N	283.718	3.281	50	40	CGGB	
CC(=O)N/N=C/c1ccc(-c2cc(Cl)ccc2C)o1	409016537	DGDDMABGNPMCKP-LZYBPNLTSA-N	276.723	3.378	50	40	CGGB	
O=C(CCl)Nc1ccc(-c2nc3ccccc3[nH]2)cc1	13609010	PUIQWXVAXKWFMW-UHFFFAOYSA-N	285.734	3.407	50	40	CGGB	
CC(/C=C/c1ccccc1)=N/NC(=O)c1ccc(O)cc1	5521147	YKQCDDLJUCRNPX-JZYRRUABSA-N	280.327	3.211	50	40	CGGB	
O=C(CCCC[C@H]1CCSS1)Nc1nncs1	21216258	WCDPSYUAKAGHBU-QMMMGPOBSA-N	289.451	3.191	50	40	CGGB	biogenic
CCCC(CCC)=NNC(=O)Cc1ccc([N+](=O)[O-])cc1	6038094	COAGREDSRRQPDS-UHFFFAOYSA-N	291.351	3.210	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1)c1ccc(C)c([N+](=O)[O-])c1	5125693	SQKJSZUDFJPXOX-SFQUDFHCSA-N	297.314	3.057	50	40	CGGB	
COC(=O)/C(C#N)=C\c1ccc(N2CCCCCC2)cc1	98053628	GCQDKDVQVUYPSF-QINSGFPZSA-N	284.359	3.147	50	40	CGGB	
O=C(CCl)NCCSCc1c(F)cccc1Cl	409027788	DZLFPTWCAVBZOI-UHFFFAOYSA-N	296.194	3.067	50	40	CGGB	
FC(F)COc1cccc(CBr)c1	37756205	HWEFIVWMYFGOBQ-UHFFFAOYSA-N	251.070	3.225	50	40	CGGB	
CCN(NC(=O)c1ccc(N(C)C)cc1)c1ccc(C)cc1	10738365	VZRLTMOGFREGQN-UHFFFAOYSA-N	297.402	3.232	50	40	CGGB	
CCOc1ccc(C(=O)N/N=C(\C)c2ccccc2)cc1	65234	IEDZEAJMTZHNCZ-QGOAFFKASA-N	282.343	3.239	50	40	CGGB	
CC(C)=NNC(=O)c1c(Cl)cc(Cl)nc1Cl	92536	IJUVOZZWCGJLNC-UHFFFAOYSA-N	280.542	3.167	50	40	CGGB	
O=C(Oc1ccc(Br)cc1)C(Cl)Cl	1685837	SRMTXXRYMZVZFO-UHFFFAOYSA-N	283.936	3.158	50	40	CGGB	
CCC1(CCCCCBr)OCCO1	1715990	KIWSUVDZJFFEGI-UHFFFAOYSA-N	251.164	3.095	50	40	CGGB	
ClCc1cccc(-c2nn3c(CCl)nnc3s2)c1	100677536	VATZDTGKLZIATB-UHFFFAOYSA-N	299.186	3.330	50	40	CGGB	
Fc1cc(-c2ncco2)ccc1CBr	66054964	LARJNQWIWHUHNB-UHFFFAOYSA-N	256.074	3.376	50	40	CGGB	in-vitro
COc1ccccc1/C=C(/C#N)c1ccc2c(c1)OCO2	409360178	DAIPYHFIXCISMK-ZSOIEALJSA-N	279.295	3.488	50	40	CGGB	
CCOc1ccc(/C=C/C(=O)Cl)cc1OCC	33435511	GXGYRZIKNDQRCU-SOFGYWHQSA-N	254.713	3.263	50	40	CGGB	
ICCCOCc1ccccc1	38921665	YWWINYLTVDEBAA-UHFFFAOYSA-N	276.117	3.028	50	40	CGGB	
CCOC(=O)/C(C#N)=C\c1cc(C)sc1SC	4534799	CDWSFGRRPYCULO-POHAHGRESA-N	267.375	3.249	50	40	CGGB	
COc1ccccc1/C=C(\C#N)S(=O)(=O)c1ccccc1	148305	DFHWBZBOJARNGE-RVDMUPIBSA-N	299.351	3.034	50	40	CGGB	
COC(=O)c1ccc(C)c(N(CCCl)CCCl)c1	1583488	RMYQWYZCXZASAT-UHFFFAOYSA-N	290.190	3.066	50	40	CGGB	
C/C(Cc1ccccc1)=N\NC(=O)c1cccc(F)c1	15938736	GHHJVLNHTBZREF-LDADJPATSA-N	270.307	3.174	50	40	CGGB	
Cc1cc(/C=N/NC(=O)c2cc3ccccc3o2)c(C)n1C	537254	FMXXGXPGSQVZBE-VCHYOVAHSA-N	295.342	3.152	50	40	CGGB	
O=[P@](F)(CCl)N(CCCl)CCCl	104385436	LCBUEXYNXNNXCD-LBPRGKRZSA-N	256.472	3.125	50	40	CGGB	
CCOc1ccc(C(=O)N/N=C(\CC)c2ccco2)cc1	20765096	RTXDUJMNSOKGRA-SAPNQHFASA-N	286.331	3.222	50	40	CGGB	
O=C(N/N=C/[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@H]1C[C@H]1c1ccccc1	100454753	MAYMNKZQJBDATR-IJJOSNOOSA-N	282.387	3.328	50	40	CGGB	
COc1cccc(NC(=O)/C(C#N)=C\c2ccc(C)o2)c1	96346740	UETKIWDEJVDGNS-WQLSENKSSA-N	282.299	3.142	50	40	CGGB	
CC[C@@H](C)Oc1ccccc1/C=C(\C#N)C(N)=S	408544347	VQZAMRYBZNBSHZ-ZDIKFAODSA-N	260.362	3.057	50	40	CGGB	
O=C(N/N=C\c1ccc(F)cc1)c1cccc(Cl)c1	30774215	CZFAGSRIGPJNDX-MFOYZWKCSA-N	276.698	3.243	50	40	CGGB	
O=[N+]([O-])c1cc(CBr)ccc1Cl	39255780	WGDMVIZMGANIGL-UHFFFAOYSA-N	250.479	3.143	50	40	CGGB	
CCOC(=O)c1cccc(C(=O)CCCCl)c1	575362304	SYMXLBGJXMPZCM-UHFFFAOYSA-N	254.713	3.065	50	40	CGGB	
Cc1ccc(Cn2nc(C)c(NC(=O)CCl)c2C)cc1	370543	ASTNJLZMJMQRSX-UHFFFAOYSA-N	291.782	3.034	50	40	CGGB	
N#CC1=C(O)Oc2ccc(N)cc2[C@@H]1c1ccccc1F	730657	NKXBHXYVYCDBHB-HNNXBMFYSA-N	282.274	3.225	50	40	CGGB	
CCN(CC)c1ccc(C(=O)N/N=C/c2ccc(C)o2)cc1	3226546	KJKMSGYQFPGSTL-LDADJPATSA-N	299.374	3.198	50	40	CGGB	
CC(=O)N/N=C1\C(c2ccc(Cl)cc2)=Nc2ccccc21	5817074	NMWCIMDFWKUQQV-SILNSSARSA-N	297.745	3.315	50	40	CGGB	
CCN(NC(=O)c1ccc(C)c(OC)c1)c1ccc(C)cc1	7965804	SGQPHSRYKOWVCL-UHFFFAOYSA-N	298.386	3.483	50	40	CGGB	
COc1ccc2cc(CN(C)C(=O)CCl)ccc2c1	8390459	FRLXQFITTWILLQ-UHFFFAOYSA-N	277.751	3.046	50	40	CGGB	
C=CCn1c(C)c(/C=C(\C#N)C(=O)NCC)c2ccccc21	408808022	CTRZHQQADHLKEL-SDNWHVSQSA-N	293.370	3.179	50	40	CGGB	
O=C(N/N=C/c1ccc(-c2ccccc2)o1)c1cccnc1	565909	SRSSYZZREJPMPZ-XDHOZWIPSA-N	291.310	3.106	50	40	CGGB	
Cl[C@@H](c1ccccc1)C1(Cl)C=c2ccccc2=C1	1745150	UGWIFWWMYDHGIS-HNNXBMFYSA-N	275.178	3.219	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C1\Oc2ccc(O)cc2S1	2581773	HXRFADGTSOLVAI-UKTHLTGXSA-N	275.329	3.227	50	40	CGGB	
CC(C)/C=N/NC(=O)c1ccc(Cl)cc1Cl	5384000	RJAZSBPLWQFJHG-MKMNVTDBSA-N	259.136	3.365	50	40	CGGB	
O=C(Cl)c1cc(Cl)c(N2CCCC2)c([N+](=O)[O-])c1	70462637	ILGXGTXLACBRIW-UHFFFAOYSA-N	289.118	3.227	50	40	CGGB	
Cc1cccc(OCC(=O)N/N=C2\CCC[C@H](C)C2)c1	584917	PMPKWVWCFAPXQA-KNEMVRMJSA-N	274.364	3.056	50	40	CGGB	
CCOc1ccc(-n2cccc2C=C(C#N)C#N)cc1	809809	OXCUPHKQOZUDJC-UHFFFAOYSA-N	263.300	3.307	50	40	CGGB	
Cc1ccc(CSCC(=O)NN=C2CCCC2)cc1	59473292	PIONJOSSEDOIEJ-UHFFFAOYSA-N	276.405	3.274	50	40	CGGB	
CC(C)(C)[Si](C)(C)OCc1cncc(C(=O)O)c1	199788840	VSJKCMFGIGYYOF-UHFFFAOYSA-N	267.401	3.302	50	40	CGGB	
CCCCCCCCCCc1ccc(B(O)O)cc1	196352113	YPFXNMCQHXLWNT-UHFFFAOYSA-N	262.202	3.050	50	40	CGGB	
CN(C)c1ccc(/C=C(/C#N)C(=O)C(C)(C)C)cc1	12339884	UHGAAONHQDUDKJ-RAXLEYEMSA-N	256.349	3.275	50	40	CGGB	
COc1ccc(/C=C(/C#N)C(=O)c2ccccc2)cc1	17197848	WISBDQKRXNGNJX-PTNGSMBKSA-N	263.296	3.485	50	40	CGGB	
CCCCc1ccc(C[C@@H](Br)C(=O)O)cc1	107843322	WJOXILSLVXIRGC-GFCCVEGCSA-N	285.181	3.420	50	40	CGGB	
C/C(=N\NC(=O)CNc1cccc(C(F)(F)F)c1)C1CC1	4867085	WELGDNMHVBJYDJ-DJKKODMXSA-N	299.296	3.019	50	40	CGGB	
COc1cccc(C(=O)N/N=C/c2ccc(C)c(C)c2C)c1	408822554	NSVAFUOATRABQH-YBFXNURJSA-N	296.370	3.384	50	40	CGGB	
NNC(=O)c1cccc(COc2cccc3ccccc23)c1	370212	WOJNAJRXPCRHEF-UHFFFAOYSA-N	292.338	3.022	50	40	CGGB	
C[C@H]1CCCC[C@@H]1NC(=O)/C(C#N)=C/c1cccs1	3234950	YUIIKGPXOPHOPQ-QYSAYTBLSA-N	274.389	3.350	50	40	CGGB	
CC(/C=N/NC(=O)c1cccc(C)c1)=C\c1ccco1	2755501	NVYSFXHJJOVRKL-YAXRHUFXSA-N	268.316	3.407	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@]1(C)c1ccccc1)c1ccco1	13471694	VZYOBQFLSDJXHD-VCBQPIDTSA-N	282.343	3.098	50	40	CGGB	
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/c1c[nH]c2ccccc12	408721770	YKIXITSIVKJLAG-DKNRJFKUSA-N	295.386	3.444	50	40	CGGB	
Cc1ccc(/C=C/C(=N\NC(N)=O)c2cccs2)c(C)c1	34132099	ZSFIKFIKDBZOPB-UABRHEIZSA-N	299.399	3.451	50	40	CGGB	
CC(C)[C@H](Br)C(=O)N[C@H]1CCCC[C@@H]1C	19502804	WEOVVBCNLWNKKA-DCAQKATOSA-N	276.218	3.101	50	40	CGGB	in-vitro
CCOC(=O)[C@H](Br)Cc1ccccc1Cl	3178124	ZLCBQINNIQPBOF-SECBINFHSA-N	291.572	3.209	50	40	CGGB	
C[P@](=O)(OCCCCl)N(CCCl)CCCl	2043640	FPOLCSSYNCRGOZ-HNNXBMFYSA-N	296.562	3.234	50	40	CGGB	
CCCCCCCCCC1=C(C#N)C(=O)OCCN1C	1607562	BXICUIRUNVHHFK-UHFFFAOYSA-N	278.396	3.393	50	40	CGGB	
CC(C)C1=C2CCCCC2=C(C#N)C(=C(C#N)C#N)N1	102413702	CJBLUQDBPIEQSN-UHFFFAOYSA-N	264.332	3.195	50	40	CGGB	
N#CC1=C(N)OC2=C(CCCC2)[C@@H]1c1ccccc1	4293334	ZXQHIGYTTMBISV-HNNXBMFYSA-N	252.317	3.322	50	40	CGGB	biogenic
C[C@@](F)(Br)[C@H](Br)C(F)(F)F	71790160	PIYSTBVKCZROID-HRFVKAFMSA-N	287.876	3.393	50	40	CGGB	
CCN(Cc1ccccc1Br)C(=O)CCl	79420751	UURSQJKUNBXSDG-UHFFFAOYSA-N	290.588	3.036	50	40	CGGB	
CC(C)=NNC(=O)c1ccccc1OCc1ccccc1	5377848	YJGMKJRUWYSWEM-UHFFFAOYSA-N	282.343	3.391	50	40	CGGB	
O=C(Cl)C1(c2ccc(Cl)cc2)CCOCC1	11884088	UWANCJDDNHABFE-UHFFFAOYSA-N	259.132	3.154	50	40	CGGB	
N#C/C(=C1\C=C/C(=N/O)C=C1Cl)c1ccccc1	17161085	OHOZMZDVRMWXNP-KJPDFLQISA-N	256.692	3.486	50	40	CGGB	
CC[N+](CC)(CC)CCCCCCSS(C)(=O)=O	2379173	GPJSLDZJBXUZAK-UHFFFAOYSA-N	296.522	3.116	50	40	CGGB	in-vitro
CCC[N+](C)(C)CCSSCC[N+](C)(C)CCC	59366501	PWOHVDQWYYBZBL-UHFFFAOYSA-N	294.574	3.341	50	40	CGGB	
CCc1cc(C(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cs1	20191835	UPWMGETVMXCFRT-SYPIXRQCSA-N	262.378	3.216	50	40	CGGB	
Cc1cc(C)c(/C=C(/C#N)C(=O)NC(C)C)c(C)c1	211900320	PGDTZSLVFWMRMX-ZSOIEALJSA-N	256.349	3.043	50	40	CGGB	
C=CCOc1ccc(/C=N\NC(=O)Nc2ccccc2)cc1	217037397	CVNGFJNLHIBAHZ-AQTBWJFISA-N	295.342	3.407	50	40	CGGB	
Fc1cccc(Cl)c1-c1noc(CCCl)n1	72220486	IGPKDEHAJKHQIQ-UHFFFAOYSA-N	261.083	3.310	50	40	CGGB	
CC(C)c1ccc(C[C@H](Br)C(=O)O)cc1	76409315	URGDITSDZDHOSK-NSHDSACASA-N	271.154	3.201	50	40	CGGB	
CCOC(=O)C1=CNc2c(F)cc(F)cc2[C@@H]1Cl	3126458	AHOBOAZZQJLRCB-JTQLQIEISA-N	273.666	3.117	50	40	CGGB	
CC[C@@H](Br)C(=O)Nc1nc2ccccc2s1	20759763	UIRXUDBDYNOQRT-SSDOTTSWSA-N	299.193	3.408	50	40	CGGB	
N#C/C(=C\C=C\c1ccco1)C(=O)Nc1ccc(O)cc1	564239	MNPHMJHJEDRVPK-BPXMHNPASA-N	280.283	3.087	50	40	CGGB	
CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2[C@@H]1C=CCCC1	549854	HXKCQCXVJJIJLN-ABAIWWIYSA-N	298.386	3.326	50	40	CGGB	
O=C(CCCC[C@H]1CCSS1)NCc1cccnc1	61470471	ZYROUUFRNHKZTQ-ZDUSSCGKSA-N	296.461	3.412	50	40	CGGB	biogenic
C/C(=N\NC(=O)c1ccc(O)cc1)c1ccccc1Cl	17022144	HBRQDOWIPZTGBP-LICLKQGHSA-N	288.734	3.200	50	40	CGGB	
CN(C)c1ccc2c(c1)=S(Cl)c1cc(O)ccc1N=2	68564827	JMMQHEJYWPRICK-UHFFFAOYSA-N	292.791	3.456	50	40	CGGB	
CCOc1ccc(/C(C)=N/NC(=O)c2cccs2)cc1	13964355	NCNCNVBLNSOXCD-LFIBNONCSA-N	288.372	3.301	50	40	CGGB	
Cc1cc(Br)ccc1NC(=O)[C@@H](C)Cl	19519246	MZGYWWMLNUYQMY-SSDOTTSWSA-N	276.561	3.323	50	40	CGGB	
NNC(=O)c1nc(-c2ccccc2)sc1-c1ccccc1	536938	SQNWYVPMKFHRRY-UHFFFAOYSA-N	295.367	3.081	50	40	CGGB	
C[N+](CCCl)(CCCl)Cc1cccc([N+](=O)[O-])c1	1635358	KCFHGCHZYVPALA-UHFFFAOYSA-N	292.186	3.019	50	40	CGGB	
N#CC(C#N)=C1C(Br)=CCc2ccccc21	1643311	HEYUHJOVWZIFAS-UHFFFAOYSA-N	271.117	3.322	50	40	CGGB	
CC1=CC(=C(C#N)C#N)C=C(C)N1Cc1cccnc1	12524168	LKPHDTOOJZWGKH-UHFFFAOYSA-N	262.316	3.049	50	40	CGGB	
CSc1ccc(/C=N/NC(=O)OC(C)(C)C)cc1	3574739	DHBRFYIINJGINB-NTEUORMPSA-N	266.366	3.267	50	40	CGGB	
CC1CCN(c2ccc(NC(=O)[C@@H](C)Cl)cc2)CC1	36720513	CUSOAOHWIUZHKA-GFCCVEGCSA-N	280.799	3.489	50	40	CGGB	
CC(C)C[C@@H](N)CSSC[C@H](N)CC(C)C	35978924	IUXBQXVKCIOQKX-VXGBXAGGSA-N	264.504	3.115	50	40	CGGB	
Cc1cc(/C=C(\C#N)C(N)=O)c(C)n1-c1cccc(Cl)c1	192539053	NEDAGVNKVJDDLE-NTUHNPAUSA-N	299.761	3.140	50	40	CGGB	
N#Cc1ccccc1OC[C@H](Br)C(F)(F)F	82863616	IUDDMVFYLSYEAH-VIFPVBQESA-N	294.070	3.263	50	40	CGGB	
CN1c2ccccc2C(C)(C)[C@@]12CC(CCl)=NO2	5173806	AQWULWCLJYINFZ-AWEZNQCLSA-N	264.756	3.125	50	40	CGGB	
Fc1cc(Br)ccc1OCCBr	34957315	FTYZTLCOULBXDS-UHFFFAOYSA-N	297.949	3.362	50	40	CGGB	
O=C(Nc1ccc(F)cc1)[C@@H](Cl)C(=O)c1ccccc1	100746123	AQOMSVNPCBLHSN-ZDUSSCGKSA-N	291.709	3.255	50	40	CGGB	
CC[C@H]1C[C@H]2CCC[C@@](NC(=O)[C@@H](C)Cl)(C1)C2	6566689	OCXWIIXCVMUXFX-GFQSEFKGSA-N	257.805	3.479	50	40	CGGB	
C/C(=N\NC(=O)CNc1ccccc1C)c1cccs1	175080	NZOLBMXCLUEJCB-SFQUDFHCSA-N	287.388	3.009	50	40	CGGB	
O=C(NNc1nc(-c2ccccc2)cs1)c1ccco1	348483	HGZDNPZGDNQMNC-UHFFFAOYSA-N	285.328	3.160	50	40	CGGB	
Clc1ccc(SSN2CCOCC2)cc1	1568260	GSWUYGQHGBUSGE-UHFFFAOYSA-N	261.799	3.328	50	40	CGGB	
CCCCOc1cccc(/C=C(\C#N)C(=O)NC2CC2)c1	2769988	LZOGGIQXEFMLKC-GXDHUFHOSA-N	284.359	3.051	50	40	CGGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc([N+](=O)[O-])cc2)o1	4103937	WUMHHYCKBKZTNP-DHZHZOJOSA-N	297.270	3.042	50	40	CGGB	
C[C@H]1[C@H](C)[C@@](OC(=O)CCl)(c2ccccc2)CCN1C	5748734	DQXDAFWSTAKYBS-HEHGZKQESA-N	295.810	3.024	50	40	CGGB	
N#C/C(=C/c1ccc(O)cc1)c1nc2ccc(F)cc2[nH]1	408568223	SDIYYMZIVRQSBQ-XFFZJAGNSA-N	279.274	3.472	50	40	CGGB	
C[C@@H](Cl)C(=O)N(C)Cc1ccc(Br)cc1	37389623	ORFIDLNLRMDEJZ-MRVPVSSYSA-N	290.588	3.035	50	40	CGGB	
CC[C@@H](C)Oc1cccc(NC(=O)CBr)c1	35605187	DVCOMZOPWHVMRD-SECBINFHSA-N	286.169	3.197	50	40	CGGB	
COc1ccccc1-c1nnc(SCCCCl)n1C	228977394	GZYVLDXJGSIUNN-UHFFFAOYSA-N	297.811	3.212	50	40	CGGB	
O=C(Cc1ccccc1)N/N=C/C=C\c1ccccc1	96736650	ZAVNTOMOMWPHMB-VMJKNEJGSA-N	264.328	3.045	50	40	CGGB	
[N-]=[N+]=NC[C@H](CCl)OC(=O)Oc1ccccc1	22049389	OHCSXZSCVKBBEY-VIFPVBQESA-N	255.661	3.120	50	40	CGGB	in-vitro
CC(C)/C(=N\NC(=O)c1ccco1)c1ccccc1	5383980	AOHUGMYDXBKQKU-JQIJEIRASA-N	256.305	3.070	50	40	CGGB	
N#CC1(P(=O)(c2ccccc2)c2ccccc2)CCC1	535117	KDHDKTKUSTUJKI-UHFFFAOYSA-N	281.295	3.447	50	40	CGGB	
CC/C(C)=N\NC(=O)[C@H](C)Oc1ccc(Cl)cc1C	33613627	NYZORVGUZDXASK-OKHBPPCESA-N	282.771	3.318	50	40	CGGB	
O=C(O)[C@H](Cl)[C@@H](Cl)c1ccccc1Cl	1685375	ROGNXLKOZPRNHI-JGVFFNPUSA-N	253.512	3.312	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1	2550107	YVFWBXRZKCHTLV-ZCFIWIBFSA-N	267.634	3.151	50	40	CGGB	
CCn1c(C)cc(/C=N\NC(=O)Nc2ccccc2)c1C	409072113	BIWRIVRSDJLMMU-BOPFTXTBSA-N	284.363	3.280	50	40	CGGB	
COc1ccc(N(CC2CCC2)C(=O)CCl)cc1OC	199756768	GEGKBESPEMBCIS-UHFFFAOYSA-N	297.782	3.076	50	40	CGGB	
CCC(CC)[C@H]1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2	115454	QZZZPBIZPLMKLY-AWEZNQCLSA-N	288.391	3.406	50	40	CGGB	
Oc1cccc(P(c2ccccc2)c2ccccc2)c1	103623619	HTESANOLNYODLC-UHFFFAOYSA-N	278.291	3.150	50	40	CGGB	
Cc1ccc(-c2csc(N(C)C(=O)CCl)n2)cc1	873451	HZOGATQCMGEJSI-UHFFFAOYSA-N	280.780	3.320	50	40	CGGB	
O=C(O)[C@@H](Cl)[C@H](Cl)c1ccc(Cl)cc1	1598659	IZQGWVGGXUBNCP-SFYZADRCSA-N	253.512	3.312	50	40	CGGB	
Cn1cccc1CNC(=O)CCCC[C@H]1CCSS1	75354380	XWJRNXXXTNIWMG-ZDUSSCGKSA-N	298.477	3.355	50	40	CGGB	
CCCCCCCSCC(=O)OCCOCCCl	100923974	NDAKAJLYURXRPQ-UHFFFAOYSA-N	296.860	3.489	50	40	CGGB	
O=C(NNc1ccccc1)NC12CC3CC(CC(C3)C1)C2	4178922	QVAZAGUKGZOPNB-UHFFFAOYSA-N	285.391	3.282	50	40	CGGB	
COc1ccccc1/C=N\NC(=O)Cc1ccc(C)cc1C	216038323	VKKXNXCDQPSUCO-UNOMPAQXSA-N	296.370	3.005	50	40	CGGB	
N[C@@H](Cc1cccc(S(F)(F)(F)(F)F)c1)C(=O)O	97950034	VZQSFTLJODGXCO-QMMMGPOBSA-N	291.241	3.298	50	40	CGGB	
N#C/C(=C/c1cccc(OCC(=O)O)c1)c1ccccc1	33509290	BHHFKMGUCBOMEI-DHDCSXOGSA-N	279.295	3.214	50	40	CGGB	
Cc1ccc(C)n1-c1cccc(OC(=O)CCl)c1	8702881	VLCYGTFRGVZTIN-UHFFFAOYSA-N	263.724	3.238	50	40	CGGB	
O=C(NNc1cccc(Cl)n1)Nc1ccccc1F	480138	CHRORWUSUCGNSV-UHFFFAOYSA-N	280.690	3.023	50	40	CGGB	
CC(C)NC(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl	3570614	ADQCTBUJUBNBQU-BJMVGYQFSA-N	283.158	3.425	50	40	CGGB	
COC(=O)N/N=C1/C[C@@H](c2ccccc2)Oc2ccccc21	38349573	YEZCWJIBPWODHU-IYWFSZBXSA-N	296.326	3.271	50	40	CGGB	
CSc1ccc(/C=N/NC(=O)c2cccc(F)c2)cc1	4132380	ARZMLFVMPVQRMS-LICLKQGHSA-N	288.347	3.312	50	40	CGGB	
Cc1cc(Cl)c2nc(NC(=O)CCl)sc2c1	20131760	ZSTRKVLBRDAVBL-UHFFFAOYSA-N	275.160	3.435	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@@H](c2cccc(F)c2)NC(=O)N1	409370567	AVLUDPPWRGIZBT-GFCCVEGCSA-N	273.311	3.003	50	40	CGGB	
O=C(O)[C@@H](Br)Cc1ccc(C(F)(F)F)cc1	76570353	XXUZQDZOMJFOFL-QMMMGPOBSA-N	297.070	3.096	50	40	CGGB	
O=c1cc(Cl)c2cc(CBr)ccc2o1	85390203	ZNZOTRMGGOXCMM-UHFFFAOYSA-N	273.513	3.341	50	40	CGGB	
COc1cccc(/C=C(/C#N)C(=O)c2ccccc2)c1	17197860	FBPZURQXENQWDD-GDNBJRDFSA-N	263.296	3.485	50	40	CGGB	
COC1CCC(/C(C#N)=C/[C@@H]2CC[C@H]3OCO[C@@H]3C2)CC1	5328179	FPILGSFJWYMJQP-VKQBZZFMSA-N	291.391	3.183	50	40	CGGB	
CCCc1noc2c1[C@H](c1ccc(F)cc1)C(C#N)=C(N)N2	995947	XEZHNAHOZITEBU-CYBMUJFWSA-N	298.321	3.017	50	40	CGGB	
CCOc1ccc(C(=O)N/N=C/c2ccc(C)s2)cc1	3184302	VNEGICCBAUVHQU-MHWRWJLKSA-N	288.372	3.219	50	40	CGGB	
O=C(CCl)Nc1nc2c(s1)CCc1ccccc1-2	12710557	GLDTTYASZNAWDG-UHFFFAOYSA-N	278.764	3.086	50	40	CGGB	
CCOc1cc(/C=C(\C#N)c2nc(C)cc(C)n2)ccc1O	12972892	RBPOPPWNOJYCTK-RIYZIHGNSA-N	295.342	3.262	50	40	CGGB	
O=C(N/N=C/c1ccc[nH]1)c1ccc(Cl)cc1Cl	112690	CUWRDUPDEZXORH-FRKPEAEDSA-N	282.130	3.085	50	40	CGGB	
Cc1csc(/C(C#N)=C\c2ccc3c(c2)OCCO3)n1	96843807	UUAHPQFDVKANHT-SDQBBNPISA-N	284.340	3.287	50	40	CGGB	
C=CCOc1ccc(/C=C(\C#N)C(=O)N[C@H](C)CC)cc1	408817510	UDNBBEHYPOQNLL-WDGDVPDHSA-N	284.359	3.073	50	40	CGGB	
O=C(O)[C@@H](Br)Cc1cc(Cl)cc(Cl)c1	76573589	ADNQFEYQVTVBBZ-QMMMGPOBSA-N	297.963	3.384	50	40	CGGB	
Cc1csc(NC(=O)CCl)c1C(=O)c1ccccc1	160053	XXUUOLQYCCNPHS-UHFFFAOYSA-N	293.775	3.465	50	40	CGGB	
O=C(N/N=C/c1ccoc1)c1ccc(Cl)cc1Cl	14015893	MQLUGEONUXSZBB-GIDUJCDVSA-N	283.114	3.350	50	40	CGGB	
O=C(/C=C/c1ccccc1)[C@H]1C[C@@H]1Br	2559246	ZYXUUWXFTFPWJE-JYLGIWJRSA-N	251.123	3.052	50	40	CGGB	
N#C/C(=C/c1cccs1)C(=O)Nc1ccccc1	5774416	OUSONELLTLCADZ-LUAWRHEFSA-N	254.314	3.294	50	40	CGGB	
C/C(=N/NC(=O)CNc1c(C)cccc1C)c1ccccc1	4077030	XKKURTGGPDPUPF-HKWRFOASSA-N	295.386	3.256	50	40	CGGB	
Fc1ccc2nc(CCl)oc2c1Br	604221506	CZKIHLMTBVQLOS-UHFFFAOYSA-N	264.481	3.468	50	40	CGGB	
O=C(O)c1ccccc1N(C(=O)CCl)c1ccccc1	5483099	SMIILIQDAUJRDC-UHFFFAOYSA-N	289.718	3.288	50	40	CGGB	
CSC(=N/c1ccccc1)/C(C#N)=C(\N)SC	13410395	WGAIGRCUAQCRLC-GCHFJXRNSA-N	263.391	3.136	50	40	CGGB	
CC1=CC2=C(C#N)C(=O)O[C@@]2(C)[C@H](c2ccccc2)C1	1609360	BWPCOPALCNZLRA-YOEHRIQHSA-N	265.312	3.256	50	40	CGGB	
C[C@H](Cl)C(=O)/C(C#N)=C1\Nc2ccccc2S1	100091967	CFNIYGZAEPSDHL-ZMMCGQQISA-N	264.737	3.136	50	40	CGGB	
CC(=O)c1sc(/C(C#N)=C/c2ccco2)nc1C	6186939	APKSVEAXEGOONN-UXBLZVDNSA-N	258.302	3.311	50	40	CGGB	
Cn1cccc1/C=N/NC(=O)c1ccc(C(C)(C)C)cc1	4702497	OZEZRCNSNXNMAS-LDADJPATSA-N	283.375	3.087	50	40	CGGB	
C/C(CCc1ccccc1)=N\NC(=O)c1ccc(O)cc1	33042705	GQNYCTXJNIQUDX-QGOAFFKASA-N	282.343	3.131	50	40	CGGB	
CCc1ccc2nc(NC(=O)CCl)sc2c1	4201798	AYCXXEWWSQMRRS-UHFFFAOYSA-N	254.742	3.036	50	40	CGGB	
Cl[C@@H]1[C@@H]2[C@H]3[C@@H]4C5C6[C@H](CC[C@H]6[C@H]41)[C@H]1[C@@H](Cl)[C@H]2[C@@H]3[C@@H]51	104289124	SMHJZFQASXJKMV-UTITZJILSA-N	281.226	3.471	50	40	CGGB	
N#C/C(=C/c1ccc([N+](=O)[O-])o1)c1ccc(C#N)cc1	16382998	ZBVIWWULKZPRLX-GHXNOFRVSA-N	265.228	3.124	50	40	CGGB	
CC[C@H](C)NC(=O)/C(C#N)=C/C=C/c1ccccc1	408804583	AYHZELQNFLOSKL-LDNCVXEUSA-N	254.333	3.064	50	40	CGGB	
Cc1ccc(S[C@@H](C)C(=O)N/N=C/c2ccco2)cc1	409137607	WEQYCANAEXECSO-SEJMYLSOSA-N	288.372	3.219	50	40	CGGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2cc(C)n(C)c2C)c1	408781695	DBGONYJBNYKRPO-YBEGLDIGSA-N	293.370	3.496	50	40	CGGB	
F[PH]1(F)N[PH](F)(Cl)N[PH](F)(Cl)N1	352067654	OYPQBFZZQYYSJD-UHFFFAOYSA-N	287.889	3.354	50	40	CGGB	
CNc1ccccc1C(=O)N/N=C\C1CCCCC1	5011975	KWKHLOKBYZJGMK-BOPFTXTBSA-N	259.353	3.024	50	40	CGGB	
CCCCCCCC(=O)N/N=C/c1cccc(OC)c1O	3195095	UXZDLDGMODNHFU-SFQUDFHCSA-N	292.379	3.211	50	40	CGGB	
O=C(NNc1ncc(Cl)cc1Cl)c1ccccc1	4499631	OARZPLKXLJGYCQ-UHFFFAOYSA-N	282.130	3.145	50	40	CGGB	
C[C@H](Cl)C(=O)c1cc(Br)cs1	259164974	GMHZQQUEZRVUSS-BYPYZUCNSA-N	253.548	3.321	50	40	CGGB	
C[C@@H](Cl)C(=O)Nc1cccc(C(=O)c2ccccc2)c1	96029383	ZDJSVFCCFNCSFK-LLVKDONJSA-N	287.746	3.483	50	40	CGGB	
Cc1cc(C(C)(C)C)cc(C)c1CCNC(=O)CCl	32626748	UJXCCMQHGQJWEA-UHFFFAOYSA-N	281.827	3.498	50	40	CGGB	in-vitro
Cc1cc(CBr)c(O)c(CBr)c1	1868510	UWOPZQZEHASYEH-UHFFFAOYSA-N	293.986	3.490	50	40	CGGB	
CCOc1cccc(/C=N\NC(=O)c2cccc(C)c2)c1	408592054	XHDRPCHUSZLAQV-PDGQHHTCSA-N	282.343	3.158	50	40	CGGB	
O=C(N/N=C/[C@@H]1CC=CCC1)c1ccc2ccccc2n1	6566172	PYRJFMYWYGWKOA-RNEAKCBISA-N	279.343	3.307	50	40	CGGB	
C/C(=N\NC(=O)Cc1ccc(F)cc1)c1ccc(F)cc1	4611233	SYIFGDWFDQJKCT-YBFXNURJSA-N	288.297	3.048	50	40	CGGB	
N#CC(C#N)=C1Sc2nc3ccccc3nc2S1	4293367	JNPQFOPFSIRGNI-UHFFFAOYSA-N	268.326	3.086	50	40	CGGB	biogenic
CCCCCCCCC(=O)NNC(=O)NC1CCCCC1	97941788	HAGBAJTXYBSNOT-UHFFFAOYSA-N	297.443	3.400	50	40	CGGB	
CC/C(=N/NC(=O)[C@@H]1[C@H]2CCCC[C@H]21)c1ccc(O)cc1	245231351	BZWAQTKHDZAZRU-NDSPRHCLSA-N	286.375	3.059	50	40	CGGB	
CCOC(=O)C1=C(C)c2cc3c(cc2[C@H]1Cl)OCO3	3156430	IMULTPHAOHJAOE-CYBMUJFWSA-N	280.707	3.045	50	40	CGGB	
O=C(NN=C1CCCCC1)c1cc(-c2ccccc2)[nH]n1	8690284	GPKWBGJTCAIEKL-UHFFFAOYSA-N	282.347	3.127	50	40	CGGB	
CN(NC(=O)c1cc2ccccc2o1)c1ccccc1	6379245	CGVCQPYXUVHIAI-UHFFFAOYSA-N	266.300	3.214	50	40	CGGB	
C[C@@H]1CCCC/C1=N\NC(=O)c1c[nH]c2ccccc12	4499073	DTQQKWFQHWULHH-VVLNONDKSA-N	269.348	3.464	50	40	CGGB	
Cc1ccc(/C=N/NC(=O)[C@H]2C[C@H]2c2ccccc2)s1	5342897	CEPUGCPSSYIKGY-VOSWBJTRSA-N	284.384	3.310	50	40	CGGB	
F[C@@H](Cl)C(F)(OCC(F)(F)F)OCC(F)(F)F	2530679	OOOHGXYHBYKRDW-GSVOUGTGSA-N	296.541	3.302	50	40	CGGB	
O[C@@H](CBr)c1cccc2ccccc12	12506188	DIGGEHNKUXMBLG-LBPRGKRZSA-N	251.123	3.268	50	40	CGGB	
C/C(=N\NC(=O)c1ccccc1C)c1ccc(F)cc1	263066	QBTGWLXHRZGODF-LDADJPATSA-N	270.307	3.288	50	40	CGGB	
O=P1(N(CCCl)CCCl)Nc2ccccc2N1	66113170	LECSXMDGCYIRGA-UHFFFAOYSA-N	294.122	3.412	50	40	CGGB	
Cc1ccc(Cl)cc1C[C@@H](Br)C(=O)O	76447070	UXHTWLHOAMMIEA-SECBINFHSA-N	277.545	3.039	50	40	CGGB	
Cc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)c(C)o1	1476738	NASBWRUYMHQMSB-GIJQJNRQSA-N	295.342	3.450	50	40	CGGB	
CCOC(=O)/C(C#N)=C/C=C1/Sc2ccccc2N1C	6549864	RNSQKCAFAVOSNV-GBMJPCLJSA-N	286.356	3.083	50	40	CGGB	
C[C@H]1C[C@H](C)CN(c2ccc(NC(=O)CCl)cc2)C1	8701853	IFLFDRRRBCVIMR-RYUDHWBXSA-N	280.799	3.346	50	40	CGGB	
N#CC(C#N)=C1CCc2cc(Br)ccc21	509482	QMUUYVSFKASKFX-UHFFFAOYSA-N	259.106	3.196	50	40	CGGB	
Cc1cccc(/C=C(\C#N)C(=O)NC2CCCCC2)c1	3235176	GXLWLWVSSBZKKA-RVDMUPIBSA-N	268.360	3.351	50	40	CGGB	
CC/C(=N/NC(=O)C1[C@@H]2CCCC[C@@H]12)c1ccc(O)cc1	100513113	BZWAQTKHDZAZRU-GEDAEYTGSA-N	286.375	3.059	50	40	CGGB	
COc1ccc(NC(=O)/C(C#N)=C\c2ccsc2)cc1	213364058	ANQVTRDMERNPLB-WQLSENKSSA-N	284.340	3.302	50	40	CGGB	
Fc1cc(Br)cc(OCCBr)c1	88138647	JRBUQOPWQQLQPD-UHFFFAOYSA-N	297.949	3.362	50	40	CGGB	
C[C@H]1N(C)c2ccc(C=C(C#N)C#N)cc2C1(C)C	3198004	OIVDSPOEUIFKSS-LLVKDONJSA-N	251.333	3.233	50	40	CGGB	
CSc1ccc(NC(=O)N(CCCl)N=O)cc1	4994369	JTTOTLGWSYPBBG-UHFFFAOYSA-N	273.745	3.163	50	40	CGGB	
N#Cc1c(Cl)c(F)cc(C(=O)Cl)c1Cl	2529880	BEQRAINSLWDPAZ-UHFFFAOYSA-N	252.459	3.383	50	40	CGGB	
C/C(=N\NC(=O)c1c[nH]c2ccccc12)c1cccs1	5381667	MJOWBAMPSMHBBO-LICLKQGHSA-N	283.356	3.383	50	40	CGGB	
C/C(=N\NC(=O)CC1(C)SCCS1)c1ccccc1	38534972	UWPCGLSAXRKRND-RVDMUPIBSA-N	294.445	3.113	50	40	CGGB	
O=C(CCl)OCCC12CC3CC(CC(C3)C1)C2	13608947	FFLCLAGBCHCEFK-UHFFFAOYSA-N	256.773	3.375	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccccc1)C(C)(C)C	5288859	JIGWWRIHXUHLDE-MSUZTGCTSA-N	258.365	3.328	50	40	CGGB	
C[C@]1(c2ccccc2)CC(c2ccccc2)=C(C#N)C(=O)N1	164416	QTMKNCZDUKCLAQ-LJQANCHMSA-N	288.350	3.399	50	40	CGGB	
CC(C)C(=O)/C(C#N)=C/c1cnn(Cc2ccccc2)c1	44027143	XDBORPMDVNLLFB-LZYBPNLTSA-N	279.343	3.063	50	40	CGGB	
CCN(NC(=O)c1ccc(OC)cc1)c1ccc(C)cc1	8050821	OXVMTDYNXWJUHJ-UHFFFAOYSA-N	284.359	3.175	50	40	CGGB	
C[C@H](CC(F)(F)F)C(=O)OC(=O)[C@H](C)CC(F)(F)F	885164074	GUDBKMQFVWLBQU-PHDIDXHHSA-N	294.191	3.233	50	40	CGGB	
CCC/C=N/NC(=O)[C@@H](C)Oc1ccc(Cl)cc1C	5170844	FWBZYGXVFIFOBE-FNQVVVRFSA-N	282.771	3.318	50	40	CGGB	
O=C[C@H](Br)[C@@H](Br)c1ccccc1	1570123	DVHARADPZCQQHR-IUCAKERBSA-N	291.970	3.085	50	40	CGGB	
N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1	6240997	XPEWNSSXRIBUBO-RAXLEYEMSA-N	293.282	3.140	50	40	CGGB	
C[C@@H](CC(=O)OC(=O)C[C@H](C)C(F)(F)F)C(F)(F)F	200301280	UGFFWUOTERPPQC-WDSKDSINSA-N	294.191	3.233	50	40	CGGB	
CC1=CO[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	28536638	UKXCIQFCSITOCY-VLDCTWHGSA-N	266.337	3.136	50	40	CGGB	in-vitro
CCOC(=O)c1ccccc1C(=O)[C@H](Cl)CC	575361811	MOMWOFVSIIIQOO-LLVKDONJSA-N	254.713	3.063	50	40	CGGB	
O=C(/C=C/c1cnn(CCCl)c1)c1ccc(F)c(F)c1	57738876	MKTOGSBYFARAIO-DAFODLJHSA-N	296.704	3.296	50	40	CGGB	
CCCCNC(=O)/C(C#N)=C\c1ccc(OC(C)C)cc1	98008596	YTZLCCBQBLXFBH-PTNGSMBKSA-N	286.375	3.297	50	40	CGGB	
COc1ccccc1NC(=O)[C@H](Br)C(C)C	4031975	ZYZUKMKPPDUGFS-LLVKDONJSA-N	286.169	3.053	50	40	CGGB	
Cn1cc(C(=O)N/N=C\c2ccc(F)cc2)c2ccccc21	33333488	CNFMZMNMGGOIJJ-GRSHGNNSSA-N	295.317	3.081	50	40	CGGB	
CC(C)CCOc1ccc(C2CC(=O)OC(=O)C2)cc1	217801552	XQQMEIVYCHOMNP-UHFFFAOYSA-N	276.332	3.059	50	40	CGGB	
CCCCOC(=O)OC[C@H](Br)C(F)(F)F	1083809089	CDKYJERDYXNTDF-LURJTMIESA-N	293.079	3.266	50	40	CGGB	
O=C(N/N=C/c1c(O)ccc2ccccc12)[C@@H]1CC12CCC2	357492	ASWBELBWQWSBPK-BKQORJHRSA-N	294.354	3.186	50	40	CGGB	
COC(=O)[C@@H](Br)Cc1cccc2ccccc12	11690068	VTXFMTNTKOASGD-ZDUSSCGKSA-N	293.160	3.319	50	40	CGGB	
CC(C)[C@@H](Br)C(=O)N[C@@H](C)c1ccccc1	19517146	OEYGLXRKCCFSKP-CMPLNLGQSA-N	284.197	3.283	50	40	CGGB	in-vitro
O=C(CBr)c1cc2ccccc2s1	4277266	WVTSOGFICBVCRE-UHFFFAOYSA-N	255.136	3.479	50	40	CGGB	
C/C(CCc1ccccc1)=N\NC(=O)c1ccccc1	4964454	QHCKGIHINHFNMR-NBVRZTHBSA-N	266.344	3.425	50	40	CGGB	
Cc1cc(N2CCCC2)c(F)cc1C=C(C#N)C#N	107943000	PFUWWBWPDHFKFH-UHFFFAOYSA-N	255.296	3.165	50	40	CGGB	
Cc1cc(C)c(N(C)NC(=O)Cc2ccccc2)c(C)c1	3153971	QREKUARBOJIJEK-UHFFFAOYSA-N	282.387	3.322	50	40	CGGB	biogenic
O=C(N/N=C\c1ccc(Cl)s1)c1cccs1	13111598	BUGOOFSOJZTYDK-SDQBBNPISA-N	270.766	3.227	50	40	CGGB	
COC(=O)N/N=C/c1ccc(-c2ccccc2Cl)o1	178284	IANOXCIMAHTJJQ-OVCLIPMQSA-N	278.695	3.290	50	40	CGGB	
Cc1cc(C)cc(OCC(=O)N/N=C/C=C/c2ccco2)c1	3141720	WEQIWQMMJMMIKO-KDOXUUJXSA-N	298.342	3.091	50	40	CGGB	
COc1ccc(C(=O)N/N=C(\C)c2ccc(C)s2)cc1	5618531	MDRRWZOSUANDEZ-LFIBNONCSA-N	288.372	3.219	50	40	CGGB	
FC(F)(F)O[C@H]1CCC[C@H](CBr)C1	952958931	DWNPWRSIPKXFMR-BQBZGAKWSA-N	261.081	3.477	50	40	CGGB	
FC(F)(F)Oc1ccc2oc(CCl)nc2c1	382774079	XFPNPMAPTUJOGX-UHFFFAOYSA-N	251.591	3.465	50	40	CGGB	
N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CC1	100420258	IKNOIAXAHSRIGK-QXMHVHEDSA-N	296.248	3.390	50	40	CGGB	
COc1ccc(-c2ccc(C(=O)Cl)o2)c([N+](=O)[O-])c1	8729532	SLAYLULWDXLSHU-UHFFFAOYSA-N	281.651	3.242	50	40	CGGB	
Cc1cccc(C(=O)/C(C#N)=C\c2cccc(O)c2)c1	96669731	ZQOSMPIZLHNXIH-DHDCSXOGSA-N	263.296	3.491	50	40	CGGB	
CC(C)(C)C1=C(C#N)[C@@H](c2ccc(F)cc2)NC(=O)N1	409367713	FBNHNQGRKJSBCQ-GFCCVEGCSA-N	273.311	3.003	50	40	CGGB	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc(O)cc1	55075683	NJQRAQPIFFOOQH-AKOHYNGRSA-N	294.354	3.036	50	40	CGGB	
Cc1ccc2[nH]c(/C(C#N)=C/c3ccc([N+](=O)[O-])o3)nc2c1	16348321	KYFKUQZHXQMABC-JXMROGBWSA-N	294.270	3.437	50	40	CGGB	
CCO[Si](C)(CC[C@@H]1CC[C@@H]2O[C@@H]2C1)OCC	196743665	ASGKDLGXPOIMTM-RWMBFGLXSA-N	258.434	3.089	50	40	CGGB	
O=Cc1ccccc1OCCCCBr	43465058	FCNFWLMGURRASB-UHFFFAOYSA-N	257.127	3.053	50	40	CGGB	
CC(=O)c1ccc(/N=N/NCCSCCCl)cc1	18178575	MSSLJAVTDYDMMI-UHFFFAOYSA-N	285.800	3.450	50	40	CGGB	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1)C(C)(C)C	5288764	JIGWWRIHXUHLDE-HBPRWMASSA-N	258.365	3.328	50	40	CGGB	
FC(F)(F)COc1ccccc1OCCBr	54967681	BPRQLNDSURZFSX-UHFFFAOYSA-N	299.086	3.401	50	40	CGGB	
C[C@H](NC(=O)[C@@H](C)Cl)c1cc2ccccc2o1	35222658	QXLMWDZQNXDGOC-BDAKNGLRSA-N	251.713	3.237	50	40	CGGB	in-vitro
Fc1ccc(Cn2ccc(N=C=S)n2)c(Cl)c1	2536525	UOEUTIVZIHCVQJ-UHFFFAOYSA-N	267.716	3.458	50	40	CGGB	
C[C@H]1CCC/C(=N\NC(=O)c2c[nH]c3ccccc23)C1	13954093	VBHFZJBFJZSVTL-MSXRGENMSA-N	269.348	3.464	50	40	CGGB	
Cc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)s1	17022245	JWGLFTRGNXBTHE-NTEUORMPSA-N	289.381	3.395	50	40	CGGB	
O=C1O[C@H](Br)c2c(Br)cccc21	21994071	ZJNZHABOJVAWLT-ZETCQYMHSA-N	291.926	3.013	50	40	CGGB	
CC(C)/C=C(\C#N)c1nnc(NC(=O)c2ccccc2)s1	1418531	MRIRLNVPLYBXHQ-XYOKQWHBSA-N	298.371	3.353	50	40	CGGB	
CC1(C)CCCC(C=O)=C1C[S@](=O)c1ccccc1	8672842	HTQMNBWKNDWVIY-LJQANCHMSA-N	276.401	3.500	50	40	CGGB	
CC(=C/c1ccc(C(C)C)cc1)/C=N/NC(=O)CC#N	18010563	UFEAILWBMOSWBQ-CGZFJWOTSA-N	269.348	3.229	50	40	CGGB	
Cc1ccc(C(=O)N/N=C\c2cccc(Cl)c2)cc1	33327983	OGDVSNHPDDBDMX-YVLHZVERSA-N	272.735	3.412	50	40	CGGB	
CCOC(=O)/C=C\c1ccc(CBr)cc1	21299709	ZIRVAUOPXCOSFU-FPLPWBNLSA-N	269.138	3.158	50	40	CGGB	
O=C(CCCl)Nc1ccc2nc(C(F)(F)F)[nH]c2c1	408975280	LTOLCMDQUAHQAP-UHFFFAOYSA-N	291.660	3.149	50	40	CGGB	
COC(=O)[C@@H](Br)c1ccc(C(F)(F)F)cc1	39271923	UZHYSRFTDJBAHL-QMMMGPOBSA-N	297.070	3.314	50	40	CGGB	
N#C/C(=C/c1ccccc1)C(=O)Nc1cccc([N+](=O)[O-])c1	108210754	JUQCNQMNESLFDQ-LCYFTJDESA-N	293.282	3.140	50	40	CGGB	
O=c1[nH]c2ccccc2nc1[C@@H](Cl)c1ccccc1	8671548	MFLIQXVINXZLJV-ZDUSSCGKSA-N	270.719	3.251	50	40	CGGB	
C[C@@H](Br)c1ccc2c(c1)OCCCO2	36894577	KOSKMPAVTXJUAV-MRVPVSSYSA-N	257.127	3.304	50	40	CGGB	
O=C(N/N=C1\C[C@@H]2CC[C@H]1C2)c1c(O)ccc2ccccc12	44790567	ICTBSQKWFJAACR-ISUBTIOZSA-N	294.354	3.451	50	40	CGGB	
FCCOc1ccc(CBr)cc1F	232441569	CHTVULJAQWPXRC-UHFFFAOYSA-N	251.070	3.069	50	40	CGGB	
COc1ccccc1/C=C/C(=O)Oc1ccc([N+](=O)[O-])cc1	3279367	SBDCTVRTVZDJEE-IZZDOVSWSA-N	299.282	3.222	50	40	CGGB	
CC(=O)N/N=C/c1cc2c(cc1C)N(C)C(C)(C)C[C@H]2C	208216970	XGWSGUUSSABSTF-SGEFVQMOSA-N	287.407	3.187	50	40	CGGB	
C[C@@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/c1cccs1	100175443	VIWXNMVNVMMHTM-FLCWKZLSSA-N	262.378	3.025	50	40	CGGB	
CCOc1c(F)cc(F)cc1CBr	38529930	HJNSQYMUVJSDLQ-UHFFFAOYSA-N	251.070	3.258	50	40	CGGB	
N#C/C(=C/c1cccs1)C(=O)c1ccc2c(c1)OCO2	48333925	QBUHCBWTYJKXBP-WDZFZDKYSA-N	283.308	3.267	50	40	CGGB	
O=C(N/N=C/[C@H]1CC=CCC1)c1ccc(Cl)cc1	5944650	CAUCHAPIPDINLR-YAFRSCOQSA-N	262.740	3.412	50	40	CGGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccco2)c1C	7164294	DLUOEDAPKYRKQD-UKTHLTGXSA-N	266.300	3.442	50	40	CGGB	
N#C/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2	409366586	WRNRXMVOSOLWMR-QPEQYQDCSA-N	294.266	3.388	50	40	CGGB	
Cc1cc(C)nc(NNC(=O)CCCC2CCCCC2)n1	21127301	BBGMWAVODKTTOW-UHFFFAOYSA-N	290.411	3.287	50	40	CGGB	
CC1=CC(=C(C#N)C#N)C=C(C)N1Cc1ccncc1	12524188	IXZKWNCBBWRPQN-UHFFFAOYSA-N	262.316	3.049	50	40	CGGB	
Cc1ccc(C(=O)O)cc1-c1ccc(C=C(C#N)C#N)o1	139641362	LNOVQZDTMSCICC-UHFFFAOYSA-N	278.267	3.384	50	40	CGGB	
O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc(F)c1	344980	RJPPZNZFMKKJDD-VXLYETTFSA-N	281.290	3.071	50	40	CGGB	
Cc1cccc(NC(=O)[C@H](Br)C(C)C)c1	4031980	XPZKFGYUBHSCCN-LLVKDONJSA-N	270.170	3.353	50	40	CGGB	
CC(C)(C)C(=O)/C(C#N)=C1/Oc2ccc(O)cc2S1	35618574	HXRFADGTSOLVAI-LCYFTJDESA-N	275.329	3.227	50	40	CGGB	
O=C(Cc1ccccc1)N/N=C1\CCCc2ccccc21	87012	QLFHSDINSHVFIY-HTXNQAPBSA-N	278.355	3.086	50	40	CGGB	
O=C(NNc1ccc(Br)cc1)c1cccs1	6926696	WVOAPEDRRIAZTM-UHFFFAOYSA-N	297.177	3.268	50	40	CGGB	
CCOP(=O)(OCC)/C(C#N)=C(\O)c1ccco1	103998819	ZHRARJUJUHVDGW-KHPPLWFESA-N	271.209	3.296	50	40	CGGB	
N#C/C(=C/c1ccco1)c1nc2ccc(F)cc2[nH]1	408566233	FJBSDSHHUFTMOG-TWGQIWQCSA-N	253.236	3.359	50	40	CGGB	
O=C(CCl)N1[C@H]2CCCC[C@H]2[C@H]2CCCC[C@H]21	98086983	ICPONQHEZXXYOA-MPZDIEGVSA-N	255.789	3.185	50	40	CGGB	
C[Si](C)(C)OC(=O)C(F)(F)C(F)(F)C(F)(F)F	169806635	QJNOXYMMNNVXPF-UHFFFAOYSA-N	286.219	3.197	50	40	CGGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)c1	173300	FLVILDOCBMKHNL-UKTHLTGXSA-N	266.300	3.442	50	40	CGGB	
O=C(N/N=C/CCC1CCCCC1)c1ccncc1	6943798	SCOOCHHVKQMOKE-LICLKQGHSA-N	259.353	3.158	50	40	CGGB	
C[C@@H]1CCC/C(=N\NC(=O)COc2ccccc2Cl)C1	4965393	XSDWOEPZVJMBBV-ZWLCBZGVSA-N	294.782	3.401	50	40	CGGB	
Fc1cccc(CN2CCC[C@H](CBr)C2)c1	79439665	ZQPGMOIKRVNIBA-GFCCVEGCSA-N	286.188	3.433	50	40	CGGB	
CCC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1	337591	UVATVGGEYYZENQ-CXUHLZMHSA-N	276.723	3.460	50	40	CGGB	
CCOC(=O)/C(C#N)=C/Nc1cc(Cl)ccc1C	14796404	PSZRHFKTHDUIEY-CSKARUKUSA-N	264.712	3.031	50	40	CGGB	
N#C/C(=C/c1ccccc1Cl)C(=O)N1CCCCC1	40844981	XSORITPLVGVDLH-RAXLEYEMSA-N	274.751	3.259	50	40	CGGB	
O=[N+]([O-])[C@H](Cl)[C@H](Cl)C(Cl)=C(Cl)Cl	1640413	JWWMPZYGOIZMQH-FONMRSAGSA-N	273.330	3.321	50	40	CGGB	
O=[N+]([O-])[C@@H](Cl)[C@H](Cl)C(Cl)=C(Cl)Cl	1640414	JWWMPZYGOIZMQH-VVJJHMBFSA-N	273.330	3.321	50	40	CGGB	
N#CC(CC(=O)O)=C(c1ccccc1)c1ccccc1	1734781	JKSPHSCBVXOCEF-UHFFFAOYSA-N	263.296	3.487	50	40	CGGB	in-vitro
CC(C)[C@H](Br)C(=O)NC1CCCCCC1	37389857	NYFYBLMROGEUIQ-NSHDSACASA-N	276.218	3.245	50	40	CGGB	in-vitro
COc1cccc2[nH]cc(CCBr)c12	34554993	OWRKJHYURFFYCT-UHFFFAOYSA-N	254.127	3.114	50	40	CGGB	
O=C(CCCI)c1ccc(F)cc1	33506587	ZCNZJYVQOBYVNB-UHFFFAOYSA-N	292.091	3.224	50	40	CGGB	
CCN(CC)c1c(Cl)cc(C(=O)Cl)cc1[N+](=O)[O-]	70462215	INYQEBYCBCGHFI-UHFFFAOYSA-N	291.134	3.473	50	40	CGGB	
Cc1ccc(S(=O)(=O)C2[C@H]3CCC[C@H]2C3Cl)cc1	100469910	DWFLDKKKMBGQST-FEPKRQSRSA-N	284.808	3.175	50	40	CGGB	
FC(F)(F)CNc1cccc(OCCBr)c1	1083811702	GIMMOFGXFNQDPX-UHFFFAOYSA-N	298.102	3.435	50	40	CGGB	
Cc1cc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c(C)n1C	563872	KEJTWCQNVMJBOP-NTEUORMPSA-N	297.333	3.327	50	40	CGGB