smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCc1ccc(-c2csc(NC(=O)[C@@H](C)Cl)n2)cc1	3276823	OHPFFMUNSCOOPC-SECBINFHSA-N	294.807	3.938	50	40	CHGB	
O=C(CCl)N(Cc1ccccc1)Cc1ccc(F)cc1	32150941	OIFSIZZMUVTYAI-UHFFFAOYSA-N	291.753	3.593	50	40	CHGB	
O=C(CBr)c1ccc(Cc2ccccc2)cc1	80180047	NQCDWNLRZLJRSK-UHFFFAOYSA-N	289.172	3.855	50	40	CHGB	
CCO[Si](CCCCCCCl)(OCC)OCC	219148216	NXBZFMBAFVYFMM-UHFFFAOYSA-N	282.884	3.834	50	40	CHGB	
S=C=Nc1ccc(N(CCCl)CCCl)cc1	1763030	QVOAHWCESBDGHL-UHFFFAOYSA-N	275.204	3.705	50	40	CHGB	
CCN(C(=O)CCCl)c1nc(-c2ccccc2)cs1	4214741	CEVCSAWNSSHVFV-UHFFFAOYSA-N	294.807	3.792	50	40	CHGB	
COc1ccc2cc(CBr)ccc2c1	34961748	BDQUQKLPHTYIPI-UHFFFAOYSA-N	251.123	3.743	50	40	CHGB	
ClCc1nc([C@H]2CCCc3c2[nH]c2ccccc32)no1	12360263	IAQKLUQFGVTPPF-NSHDSACASA-N	287.750	3.758	50	40	CHGB	
N#C/C(=C/c1ccc(F)cc1)c1nc(O)c2ccccc2n1	19144892	PDRKIOWUNKORCL-XFXZXTDPSA-N	291.285	3.539	50	40	CHGB	
Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccco1	7210389	DXHVQFQTMSVFBC-YRNVUSSQSA-N	286.718	3.787	50	40	CHGB	
CCO[Si](OCC)(OCC)[C@@H](C)Cc1ccccc1	575182259	OYHCUHJQZZZVOQ-AWEZNQCLSA-N	282.456	3.668	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)cc1	1450984	CCQDPJQUGXGJSS-LFIBNONCSA-N	276.339	3.849	50	40	CHGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc1	1450985	CCQDPJQUGXGJSS-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
CCCC[C@@H](CC)COC(=O)CCBr	1566520	AYPGMQQFBHTLGB-SNVBAGLBSA-N	265.191	3.531	50	40	CHGB	
O=C(N/N=C/c1ccccc1)c1ccc(Cl)c(Cl)c1	1639858	BZVGXBXMXROPQC-RQZCQDPDSA-N	293.153	3.757	50	40	CHGB	
Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C/c1ccco1	5867382	QOYSBRWHLVTPRO-FMIVXFBMSA-N	276.295	3.859	50	40	CHGB	
O=C(CCCl)NC(c1ccccc1)c1ccccc1	5871698	BMSOFUFZCCLRFJ-UHFFFAOYSA-N	273.763	3.521	50	40	CHGB	in-vitro
C[C@H](Cl)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1	34776827	XNNFWLPMQCTRRG-VIFPVBQESA-N	287.190	3.506	50	40	CHGB	
COc1ccc(CCCCl)c(OC(F)(F)F)c1	199543077	QSJKCITZMMCTMO-UHFFFAOYSA-N	268.662	3.765	50	40	CHGB	
COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)[C@@H](C)Cl	223826814	VGIGHTUTSSDBBN-GHMZBOCLSA-N	295.810	3.941	50	40	CHGB	
O=C(CCCCl)c1ccc(C(F)(F)F)cc1	2392899	WSQLCFKGZQTNOI-UHFFFAOYSA-N	250.647	3.907	50	40	CHGB	
CC[C@H]1CCC/C1=N\NC(=O)c1ccc(Cl)cc1	12404043	KMALRPAKRIVBSD-CDSOTZFASA-N	264.756	3.636	50	40	CHGB	
Cc1ccc(-c2n[nH]cc2/C=C(/C#N)C(=O)C(C)(C)C)cc1	17023247	IIUNFIIJRJRTJT-ZROIWOOFSA-N	293.370	3.907	50	40	CHGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2)cc1	40889199	WKMJVUANXKPOAD-PTNGSMBKSA-N	262.312	3.541	50	40	CHGB	
O=C=N/C=C/c1c(O)ccc2cc(Br)ccc12	252500776	TVGCURKMDJXDSW-AATRIKPKSA-N	290.116	3.614	50	40	CHGB	
CCOC(=O)c1cccc(-c2ccc(C=C(C#N)C#N)o2)c1	5953275	RVLIDFSSYZHZOO-UHFFFAOYSA-N	292.294	3.554	50	40	CHGB	
CC/C(Cc1ccccc1)=N\NC(=O)CCc1ccccc1	13590258	KBTLIDBJLAWITA-CZIZESTLSA-N	294.398	3.744	50	40	CHGB	
COc1ccc(/C(C#N)=C\c2ccccc2OC)cc1	4961994	BFRIYUWXCFCEOD-PTNGSMBKSA-N	265.312	3.768	50	40	CHGB	
C/C=C\C[PH](C)(c1ccccc1)c1ccccc1	104186524	BBWQTFBWQQIXEF-ARJAWSKDSA-N	256.329	3.593	50	40	CHGB	
C[C@H](NC(=O)/C(C#N)=C\c1ccccc1F)c1ccccc1	5527887	CNTPOGBIOYLICG-RERGGYADSA-N	294.329	3.610	50	40	CHGB	
O=C(N/N=C\c1c(Cl)cccc1Cl)c1ccccc1	16970346	LVHWJCALCRSIRK-MFOYZWKCSA-N	293.153	3.757	50	40	CHGB	
CN(C)c1ccccc1C(=O)[C@@H](Cl)c1ccccc1	575358322	UHORDKCPAMKXPM-HNNXBMFYSA-N	273.763	3.915	50	40	CHGB	
Cc1cc(Cl)cc2sc(NC(=O)[C@@H](C)Cl)nc12	20131874	DLHDFVRPBMXWBR-ZCFIWIBFSA-N	289.187	3.824	50	40	CHGB	
CCOc1ccc(/C=C(\C#N)c2ccccc2)cc1C(=O)O	35668591	PHVNNAUGVDBUKW-XNTDXEJSSA-N	293.322	3.848	50	40	CHGB	
CC(C)(C)C(=O)[C@H](Cl)Oc1ccc(Cl)cc1	2529783	SJEOCSMLOPQAFS-LLVKDONJSA-N	261.148	3.899	50	40	CHGB	
N#C/C(=C(\S)Nc1ccccc1)c1nc2ccccc2[nH]1	1634760	QLJWSMDBBXHJIC-FOWTUZBSSA-N	292.367	3.797	50	40	CHGB	
Cc1cccc(/C=C(/C#N)C(=O)Nc2cccc(C)c2)c1	3615819	GMTLTLOIQOJFHC-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C/c1cccs1	1634970	QSVFXFMDGBBFRQ-CSKARUKUSA-N	271.278	3.879	50	40	CHGB	
Cc1cc(/C=N/NC(=O)CC(C)C)c(C)n1-c1ccccc1	8128997	MMFXSLMTYWQEKB-XDHOZWIPSA-N	297.402	3.590	50	40	CHGB	
CC(C)(C)n1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cn1	51020681	AOIHLXVWUIPCBC-MDWZMJQESA-N	291.358	3.579	50	40	CHGB	
O=C(CCCCCCCl)c1cccc([N+](=O)[O-])c1	43210720	ZFRGZZPUGGAEDZ-UHFFFAOYSA-N	269.728	3.967	50	40	CHGB	
O=C(Cl)c1ccc(-c2nc3ccccc3o2)cc1	19737448	DTNVIGCWOGUZON-UHFFFAOYSA-N	257.676	3.874	50	40	CHGB	
O=C(N/N=C\c1ccc(Cl)cc1)c1cc2ccccc2o1	83307101	HBADMCCTAVHSJH-ZDLGFXPLSA-N	298.729	3.850	50	40	CHGB	
N#CC(C#N)=CNc1ccc(Sc2ccccn2)cc1	95929206	IVEMHZMZLUVGMS-UHFFFAOYSA-N	278.340	3.576	50	40	CHGB	
COc1ccc(C)cc1NC(=O)/C(C#N)=C/c1ccccc1	5750534	TWSRMHYJXLPBFX-RVDMUPIBSA-N	292.338	3.549	50	40	CHGB	
O=C(N/N=C/C1=C(Cl)CCCCC1)c1ccccc1	5601335	DQCVRZKTMHMOMB-GZTJUZNOSA-N	276.767	3.859	50	40	CHGB	
C[C@@](Cl)(CSCCCl)C(=O)Nc1ccccc1	5530887	RKIPNDOUPAEFIV-GFCCVEGCSA-N	292.231	3.595	50	40	CHGB	
O=C(CCl)c1cc(Br)c(Cl)s1	165594	INXFNQPLTWTZSX-UHFFFAOYSA-N	273.966	3.586	50	40	CHGB	
O=C(CCl)C1c2ccccc2Oc2ccccc21	585150705	AYNVWSUKPSDCOE-UHFFFAOYSA-N	258.704	3.732	50	40	CHGB	
Cc1ccc2nc(C)c3c(c2c1)O[C@@H](CBr)C3	274918	KGUZMVPUAIRYQR-SNVBAGLBSA-N	292.176	3.550	50	40	CHGB	
O=C(CCSc1ccccc1)NN=C1CCCCCC1	408863594	SZYGAUWXMFIREJ-UHFFFAOYSA-N	290.432	3.995	50	40	CHGB	
C[C@@H]1CCC[C@H](NC(=O)/C(C#N)=C\c2ccccc2)[C@@H]1C	6409517	WEAUPOMAESHGAE-WWSLAYATSA-N	282.387	3.534	50	40	CHGB	
Cc1ccsc1/C=C(/C#N)C(=O)N[C@@H]1CCCC[C@@H]1C	6452086	WRISDJKAAQUUOV-NGXJWPQESA-N	288.416	3.658	50	40	CHGB	
O=C(NNc1ccccc1)c1cc2c(s1)CCCCC2	70717246	HMZIZAQIEIHHAN-UHFFFAOYSA-N	286.400	3.774	50	40	CHGB	
CC(C)c1cc(C(=O)N/N=C2/C[C@@H]3CC[C@H]2C3)cs1	17007646	ILCZDEGBCZGSGZ-SFZWNRONSA-N	276.405	3.777	50	40	CHGB	
CC(C)(C)C(=O)CSC(Nc1ccccc1)=C(C#N)C#N	6363734	UHUXVQNQNCYBMZ-UHFFFAOYSA-N	299.399	3.706	50	40	CHGB	
COc1ccc(/C(C#N)=C\c2ccccc2)cc1OC	4689417	FXBALPNGWRQTOL-GDNBJRDFSA-N	265.312	3.768	50	40	CHGB	
Cc1nc(-c2ccccc2)sc1C(=O)CBr	2526681	BOMSILGSXFNLJX-UHFFFAOYSA-N	296.189	3.696	50	40	CHGB	biogenic
COc1cccc(-c2nc3cc(C(=O)Cl)ccc3o2)c1	218719248	VECYJNSAKIAFNG-UHFFFAOYSA-N	287.702	3.882	50	40	CHGB	
Cc1ccc(C(=O)N/N=C\c2c(C)[nH]c3ccccc23)cc1	95938568	LSYAKFPFTGAMTQ-ODLFYWEKSA-N	291.354	3.549	50	40	CHGB	
COc1ccc(C(=O)N/N=C/c2ccc(C(C)C)cc2)cc1	381294	JXFJFSXCRVPYAL-XDHOZWIPSA-N	296.370	3.583	50	40	CHGB	
Cc1ccc(-n2c(C)cc(C=C(C#N)C#N)c2C)cc1	295184	YOZRRSWIRQWHKP-UHFFFAOYSA-N	261.328	3.833	50	40	CHGB	
Cc1occc1C(=O)N/N=C1\C[C@H](C)CC(C)(C)C1	6500397	FDVMNMGBIWYLBP-XYSKEJRNSA-N	262.353	3.520	50	40	CHGB	
N#C/C(=C\c1cccc(O)c1)Sc1nc2ccccc2[nH]1	408599463	VFKAITIIMOCCRW-UKTHLTGXSA-N	293.351	3.925	50	40	CHGB	
CCC[C@@H]1[C@@H](/C(C)=N/NC(N)=O)C1(CCC)CCC	13617602	YUXVMBQTOSZKNO-MDDWGPDPSA-N	267.417	3.663	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2ccccc2NC(C)=O)cc1	1715081	XCRNBIASHBSRAK-RVDMUPIBSA-N	292.338	3.718	50	40	CHGB	
N#C/C(=C/c1cccnc1)c1ccc(Br)cc1	1761888	PJHYWQHGIKTOMR-JYRVWZFOSA-N	285.144	3.908	50	40	CHGB	
O=C(CCCl)N[C@@H](c1ccccc1)c1cccs1	20268659	ABDSLCVYKYKTOH-AWEZNQCLSA-N	279.792	3.583	50	40	CHGB	in-vitro
C[C@H]1CCCC/C1=N\NC(=O)c1ccccc1-n1cccc1	12528414	DDCDABJAEZNBHP-XZKWLNOSSA-N	295.386	3.773	50	40	CHGB	
O=P1(Cc2ccccc2)O[C@@H]2CC(Cl)C[C@@H](C2)O1	18061850	RLOFNLGMZGOOGE-LJVRBFTLSA-N	286.695	3.955	50	40	CHGB	
C[C@H](Cl)C(=O)N[C@@H](C)c1ccc2ccccc2c1	62132641	FDSDKXVASPHSSY-QWRGUYRKSA-N	261.752	3.644	50	40	CHGB	in-vitro
C[C@@H]1CC[C@H]2CC(=O)[C@H](Br)C[C@]2(C)[C@@H]1C	5014715	PQFGLHZBYJFPSY-BZNQNGANSA-N	273.214	3.801	50	40	CHGB	
C[C@@H]1CC[PH](C)(c2ccccc2)c2ccccc21	103836875	ZMULIIJXMKDYAS-CQSZACIVSA-N	256.329	3.524	50	40	CHGB	
O=C(N/N=C/c1cccs1)c1cccc(C(F)(F)F)c1	59920817	UZTBVRQBVLBXRI-CAOOACKPSA-N	298.289	3.531	50	40	CHGB	
CC(=O)Nc1ccc2c3c(cccc13)C[C@H]2Br	4983902	SUSKXKNHJNAFBP-GFCCVEGCSA-N	290.160	3.790	50	40	CHGB	
CC(C)c1cc(C(=O)N/N=C2/C[C@@H]3CC[C@@H]2C3)cs1	102327587	ILCZDEGBCZGSGZ-ARXFZMKXSA-N	276.405	3.777	50	40	CHGB	
COc1ccc(C(=O)/C(C#N)=C\c2cccc(F)c2)cc1	72120189	LSDWLKOWGNHTOH-ZROIWOOFSA-N	281.286	3.624	50	40	CHGB	
C[C@@H](CCN(CCCl)CCCl)c1ccccc1	98048272	DOBWAELGLZYUIR-ZDUSSCGKSA-N	274.235	3.960	50	40	CHGB	
COc1c(F)cccc1C(=O)CCCCBr	382719563	MQJCMCDYKIGRHW-UHFFFAOYSA-N	289.144	3.582	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C/c1csc(C2CC2)n1	63275459	RXHWYAQXQAUGFF-UXBLZVDNSA-N	260.362	3.543	50	40	CHGB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\NC(=O)Cc1ccccc1)C2	276578	SROCZDHTWXKAGL-KSLXEMFJSA-N	284.403	3.548	50	40	CHGB	
O=[P@](CCl)(COc1ccccc1O)c1ccccc1	501117	ZWHZIQMQADPTQC-LJQANCHMSA-N	296.690	3.613	50	40	CHGB	
O=C(CCCCl)Nc1nc(-c2ccccc2)cs1	1811310	DWXLPWZEMYBAGI-UHFFFAOYSA-N	280.780	3.768	50	40	CHGB	
O=c1cc(CCl)occ1OCc1ccccc1Cl	36262696	OBPUVSZMSZIHCQ-UHFFFAOYSA-N	285.126	3.611	50	40	CHGB	
Cc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1F	2661420	KAUMMPNJELYZSJ-UHFFFAOYSA-N	279.742	3.963	50	40	CHGB	
O=C(Cl)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1	22124324	OLBMXLZNJJXLNY-UHFFFAOYSA-N	290.706	3.586	50	40	CHGB	
N#C/C(=C/c1ccccc1)C(=O)N1CCCc2ccccc21	3291744	KYNUIIAECIHEHU-LGMDPLHJSA-N	288.350	3.573	50	40	CHGB	
C[C@@H]1CCCC/C1=N/NC(=O)c1ccc2ccccc2c1O	17024019	LABRHCBVRPBBGO-QCJHYCHESA-N	296.370	3.841	50	40	CHGB	
C/C(=C\C(=O)NNc1ccccc1C(F)(F)F)C1CC1	98055085	SUWSRELTXWGQSQ-CMDGGOBGSA-N	284.281	3.505	50	40	CHGB	
N#C/C(=C\c1ccc[nH]1)c1nc2ccccc2s1	33476944	ZOIYOOIRIOLEDZ-CSKARUKUSA-N	251.314	3.689	50	40	CHGB	
O=CNc1ccc2c(c1)[C@@H](Br)c1ccccc1-2	1682482	XJZMVJZINHACTQ-AWEZNQCLSA-N	288.144	3.720	50	40	CHGB	
Clc1ccc(OCCBr)cc1Cl	1719906	SQMJIYQANBYVEL-UHFFFAOYSA-N	269.953	3.767	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1cccs1	5504653	POPRZOIJERZUQV-OQLLNIDSSA-N	278.764	3.556	50	40	CHGB	
C[C@@H](NC(=O)/C(C#N)=C\c1ccccc1F)c1ccccc1	5528956	CNTPOGBIOYLICG-YYTPVVGHSA-N	294.329	3.610	50	40	CHGB	
CN[C@@H](C)C[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)[C@H]2Br	100262086	WARBFBZIVXACJQ-BSCCGWMCSA-N	286.257	3.574	50	40	CHGB	
O=C(NNc1ccccc1C(F)(F)F)C1CCCCC1	7814210	GREGAKHHECTCIA-UHFFFAOYSA-N	286.297	3.729	50	40	CHGB	
Cc1csc(/C(C#N)=C/c2ccc(N(C)C)cc2)n1	8207221	BQDQYNQGIBQLQH-MDWZMJQESA-N	269.373	3.582	50	40	CHGB	
Clc1ccc(SCCBr)cc1	19513448	XJHPOHQYGWJCGT-UHFFFAOYSA-N	251.576	3.827	50	40	CHGB	in-vitro
COc1ccc2c(c1)N(C(=O)CCl)C(C)(C)C[C@@H]2C	223234896	IMWTVZKYYXEUKX-JTQLQIEISA-N	281.783	3.553	50	40	CHGB	
CN1/C(=C/C=C/C=C(C#N)C#N)C(C)(C)c2ccccc21	100265563	LTQPTDANISELFE-HNSLIJBVSA-N	275.355	3.828	50	40	CHGB	
CC/C(Cc1ccccc1)=N/NC(=O)c1cccc(F)c1	409094067	CQLUBLFJFPRWAO-MNDPQUGUSA-N	284.334	3.564	50	40	CHGB	
CC[C@@H](C)NC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1	46705547	WTVPBAAEOKYUJJ-BVTUPMQUSA-N	270.376	3.632	50	40	CHGB	
CCCC[C@H](CC)COC(=O)CCBr	5554378	AYPGMQQFBHTLGB-JTQLQIEISA-N	265.191	3.531	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)c(C)c1)[C@H]1C[C@@H]2CC[C@@H]1C2	100063094	PTYDKAIWJIFAJF-MVMITKDOSA-N	284.403	3.845	50	40	CHGB	
O=C(Cl)c1cc(Cl)c(C(=O)Cl)c(Cl)c1	59405381	MTXHFUVQMVKXRP-UHFFFAOYSA-N	271.914	3.751	50	40	CHGB	
CCc1ccc(CC(=O)N/N=C/C=C/c2ccccc2)cc1	409365181	SYUSTEXVDFFUPT-KEAYEENMSA-N	292.382	3.607	50	40	CHGB	
Clc1ccc2[nH]cc(CCBr)c2c1	77596357	PFALCVUSZLPAEG-UHFFFAOYSA-N	258.546	3.759	50	40	CHGB	
COC(=O)c1ccc(/C=C(\C#N)c2ccc(OC)cc2)cc1	140394819	FSWCXQUFEDDKAF-LFIBNONCSA-N	293.322	3.546	50	40	CHGB	
Cc1ccc2nc(-c3cccc(CCl)c3)oc(=O)c2c1	164265	VBKBGUGLHHTLQT-UHFFFAOYSA-N	285.730	3.902	50	40	CHGB	
N#CC1=C(/N=C/c2c(O)ccc3ccccc23)CCC1	100811553	ZINSTOVVHRGVFL-YBFXNURJSA-N	262.312	3.926	50	40	CHGB	
Cc1ccc(C)c(N/C=C(\C#N)C(=O)Nc2ccccc2)c1	57413900	GZUZFVSOQBVONO-NTCAYCPXSA-N	291.354	3.762	50	40	CHGB	
CC(C)(C)OC(=O)NCCCC[C@@H]1CCSS1	225752252	VEHCDWJJTZORJF-SNVBAGLBSA-N	277.455	3.835	50	40	CHGB	
CC(C)CCOc1c(F)cc(F)cc1C(=O)Cl	95739786	XOUYKCKFOFMJMA-UHFFFAOYSA-N	262.683	3.769	50	40	CHGB	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@]1(C2)O[C@H](CCl)CS1	5648401	FXWUGCOTNRTMOK-WFFHOREQSA-N	260.830	3.900	50	40	CHGB	
N#CC1(c2ccccc2CBr)CCCC1	16740315	SBJVINMIACHQGN-UHFFFAOYSA-N	264.166	3.917	50	40	CHGB	
COc1ccc(OC)c(/C=C(/C#N)c2ccccc2F)c1	6170182	KIQYEVFRANIAFO-LCYFTJDESA-N	283.302	3.907	50	40	CHGB	
COc1ccc(NC(=O)C(C#N)=C2CCCCCC2)cc1	127293	XJKVONXOKIYHDS-UHFFFAOYSA-N	284.359	3.808	50	40	CHGB	
C[C@@H](NC(=O)/C(C#N)=C/c1ccccc1F)c1ccccc1	1450844	CNTPOGBIOYLICG-KWWJGWKXSA-N	294.329	3.610	50	40	CHGB	
CC(C)(C)c1cccc(OCCBr)c1	37428842	OUZRRZSDBMZAMM-UHFFFAOYSA-N	257.171	3.758	50	40	CHGB	in-vitro
C/C(=N\NC(=O)[C@H]1CC12CCC2)c1ccc2ccccc2c1	13477434	JWSWXWKDPRAGEY-UOBPLZBXSA-N	292.382	3.870	50	40	CHGB	
O=C(CCCCl)NN(c1ccccc1)c1ccccc1	3085630	SIOXLUYZRGAKSP-UHFFFAOYSA-N	288.778	3.875	50	40	CHGB	
Cc1ccsc1/C=C(/C#N)C(=O)N[C@@H](C)c1ccccc1	1450759	VIGVOTBXSGMPCC-OJNRTJSBSA-N	296.395	3.841	50	40	CHGB	
CCN(CC)c1ccc2c(C)c(SC#N)c(=O)oc2c1	5139474	KGDNJUMHXJGLRF-UHFFFAOYSA-N	288.372	3.521	50	40	CHGB	
CC(=O)N/N=C(\C)c1ccc(C2CCCCC2)cc1	5890161	FOBLTQPMIQJRIC-SFQUDFHCSA-N	258.365	3.594	50	40	CHGB	
COc1ccc2cc(CN3CC=C(C#N)CC3)ccc2c1	96003713	WTJWJQBZGLABNS-UHFFFAOYSA-N	278.355	3.504	50	40	CHGB	
Cc1ccc(CN(CCCl)CCCl)cc1C	1692159	ZWWGEQHTBJOZBC-UHFFFAOYSA-N	260.208	3.583	50	40	CHGB	
Cc1cc2c(CCl)cc(=O)oc2cc1C(C)C	3308358	HAZCPYVVWFDSMY-UHFFFAOYSA-N	250.725	3.964	50	40	CHGB	
N#C/C(=C\C=C\c1ccccc1)S(=O)(=O)c1ccccc1	12959779	UWAWRDPLMNQNIH-UVZCHINQSA-N	295.363	3.581	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1[C@@H]2CCCC[C@]21C)c1ccc(C)cc1	408720956	HMQPIRVBWXHFRA-FOSMRKBVSA-N	284.403	3.662	50	40	CHGB	
O=[P@@](Cl)(Oc1ccccc1)c1ccccc1	95704737	QEJXQVSIYPMBQC-MRXNPFEDSA-N	252.637	3.823	50	40	CHGB	
CCC/C(=N\NC(=O)c1cccs1)c1cccs1	5792051	QSEVMNFFFCOZPP-GXDHUFHOSA-N	278.402	3.744	50	40	CHGB	
CN(C)/C=C(\C#N)C(=O)c1ccc(-c2ccccc2)cc1	33413563	AYEFOUQDSVWIDL-GHRIWEEISA-N	276.339	3.505	50	40	CHGB	
CC(C)(C)OC(=O)NC(C)(C)c1nc(CCl)cs1	72417718	WAFLORRXDPDJDQ-UHFFFAOYSA-N	290.816	3.642	50	40	CHGB	
COc1ccc(-c2cc(C(=O)Cl)c(C)c(C)n2)cc1	685937539	QQMUPLXSDSYDAQ-UHFFFAOYSA-N	275.735	3.753	50	40	CHGB	
CCCc1cc(C(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cs1	20595803	XTNHGUXNSDTVNM-CUTVRFLISA-N	276.405	3.606	50	40	CHGB	
O=C([C@@H](Cl)c1ccccc1)N1CCc2ccccc21	37009284	PCTFVGGNARKAKP-HNNXBMFYSA-N	271.747	3.556	50	40	CHGB	
Br[C@H]1c2ccccc2[C@@H]1Br	2172734	SFLFWFVCRZBSIC-YUMQZZPRSA-N	261.944	3.572	50	40	CHGB	
CCOc1ccc(Br)cc1CBr	36894726	DIOGDACOFGCGHE-UHFFFAOYSA-N	293.986	3.743	50	40	CHGB	
CC(/C=C/C=C/c1ccccc1)=N\NC(=O)c1ccoc1C	4724316	ZANXUFFYZXHDSP-HIZBISKJSA-N	294.354	3.963	50	40	CHGB	
N#C/C(=C/c1ccc(C#N)cc1)Cn1cnc2ccccc21	408691562	FDKYANWBIKFKHS-SXGWCWSVSA-N	284.322	3.515	50	40	CHGB	
COc1cccc(/C=C(\C#N)C(=O)Nc2ccccc2C)c1	567152	IGUGDANJSGGMDI-XNTDXEJSSA-N	292.338	3.549	50	40	CHGB	
CC[C@@H](Br)C(=O)N(Cc1ccccc1)C(C)C	61487638	PYXIFHNFWFYJSI-CYBMUJFWSA-N	298.224	3.597	50	40	CHGB	
O=C(NNc1cccc(C(F)(F)F)c1)[C@@H]1C[C@H]2CC[C@H]1C2	106858649	LZXAZNYIVSBEQQ-OUJBWJOFSA-N	298.308	3.585	50	40	CHGB	
CC(C)=CCC/C(C)=C/CC(C)(C)/C=N/NC(N)=O	2132474	NMESIURDCJZCLY-KYHBMPLESA-N	265.401	3.750	50	40	CHGB	biogenic
C[C@@H](CBr)Oc1ccc(Br)cc1	41483829	SMYAOPQQCAGIJB-ZETCQYMHSA-N	293.986	3.611	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1ccc(Br)cc1C	307178728	JMWYHGOVYCAQOD-SNVBAGLBSA-N	275.573	3.958	50	40	CHGB	
CSc1nc(-c2ccccc2)nc(C(Cl)Cl)n1	374200	MJKRXRRUOWINKG-UHFFFAOYSA-N	286.187	3.737	50	40	CHGB	
Cc1nn(-c2ccccc2)c2c1C(Cl)=C(C=O)[C@@H](C)C2	5537835	ZTKFNCUVFVHECI-JTQLQIEISA-N	286.762	3.522	50	40	CHGB	
CN(C)c1ccccc1CCCCCBr	1713752	HVHBBOXXQSEJEN-UHFFFAOYSA-N	270.214	3.860	50	40	CHGB	
COc1ccc(/C=C(\C#N)Nc2ccc([N+](=O)[O-])cc2)cc1	102232917	PVHNCNQJCIIRAC-GXDHUFHOSA-N	295.298	3.580	50	40	CHGB	
C/C(=N\NC(=O)c1cccc(Cl)c1)c1ccc(F)cc1	17022510	QIZVGXHFHOHHOB-VCHYOVAHSA-N	290.725	3.633	50	40	CHGB	
CCc1ccc(C(=O)CCCCBr)cc1	382676623	UIJRVQTYWNMRHO-UHFFFAOYSA-N	269.182	3.997	50	40	CHGB	
COc1ccc(/C=C(/C#N)C(=O)Nc2cccc(C)c2)cc1	16349568	MIVGXLXMKXGVLC-PTNGSMBKSA-N	292.338	3.549	50	40	CHGB	
N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1ccccc1[N+](=O)[O-]	3193003	BERMJQVTZAVFRL-XYOKQWHBSA-N	295.254	3.567	50	40	CHGB	
CCC(=O)N[C@H](Sc1ccc(C)cc1)C(Cl)Cl	98049000	PFZCVIMCQUMEQT-GFCCVEGCSA-N	292.231	3.743	50	40	CHGB	
CCCSc1ccc2c3c(cccc13)C(=O)OC2=O	95671330	MPIOOAJULZOOBA-UHFFFAOYSA-N	272.325	3.653	50	40	CHGB	
COc1cc2c(cc1/C=C(\C#N)c1cccc(C)c1)OCO2	15013822	BZAVYDWEOWEXJC-VIZOYTHASA-N	293.322	3.797	50	40	CHGB	
C=C(CBr)CCCOCc1ccccc1	1651433	LAOXPBWUTRNKTE-UHFFFAOYSA-N	269.182	3.935	50	40	CHGB	
O=C(CCCCl)c1cccc(Br)c1	2392788	AYCQFQSAPFTAFF-UHFFFAOYSA-N	261.546	3.651	50	40	CHGB	
Cc1ccccc1/C=C(/C#N)C(=O)N[C@H](C)c1ccccc1	59133104	RMDIBCNGTCQMBZ-PWDRBQJJSA-N	290.366	3.779	50	40	CHGB	
C[C@@H](/C=N\NC(=O)c1ccc(Cl)cc1)c1ccccc1	4775434	CGMWRBNDMNMWCF-SJWFJVLYSA-N	286.762	3.859	50	40	CHGB	
FC(F)(F)C([C@@H](Cl)Br)C(F)(F)F	100036689	RIFWFSWIBVTEME-UWTATZPHSA-N	279.405	3.687	50	40	CHGB	
C[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1cccc(Cl)c1	17022532	DLBHSPFPFOCLNA-GHYFRNLBSA-N	290.794	3.616	50	40	CHGB	
CSc1ccccc1NC(=O)NCCCCCCl	2576630	GJHBZMUGCTXQOV-UHFFFAOYSA-N	286.828	3.939	50	40	CHGB	
COc1ccc(C#CC(C)(C)O[Si](C)(C)C)cc1F	575180637	WRPUIAQWXLNMQV-UHFFFAOYSA-N	280.415	3.816	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1ccc(OC)c(C(F)(F)F)c1	575361077	QBGAOBZDXLOITA-SECBINFHSA-N	280.673	3.914	50	40	CHGB	
COc1c(F)cccc1C(=O)[C@H](Cl)c1ccccc1	575358894	IINYNGJLGKFKMH-CYBMUJFWSA-N	278.710	3.997	50	40	CHGB	
Cc1cccc(C)c1NC(=O)N/N=C/c1ccccc1F	501519	BGTNAGJBMGGTLQ-VCHYOVAHSA-N	285.322	3.598	50	40	CHGB	
Cc1ccc(C)c(CN(CCCl)CCCl)c1	1692158	HPHMGKRFDWCPCU-UHFFFAOYSA-N	260.208	3.583	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C/c1c(Cl)cccc1Cl	507528	DCMZALAOPGGKCF-VIZOYTHASA-N	289.162	3.852	50	40	CHGB	
BrCC1=Cc2ccccc2[C@@H]1Br	101015955	GONJEEQENTURJJ-SNVBAGLBSA-N	287.982	3.915	50	40	CHGB	
N#C/C(=C\c1ccccc1Cl)c1nnc2n1CCCCC2	5444545	UDPVILHLRHTIBT-JLHYYAGUSA-N	298.777	3.722	50	40	CHGB	
N#C/C(=C/c1ccc(O)cc1O)c1ccc(Cl)cc1	409349664	ULECDHFCKGFFSK-GHXNOFRVSA-N	271.703	3.815	50	40	CHGB	
Cc1cc(C)c(NC(=O)/C(C#N)=C\c2cccnc2)c(C)c1	33471974	BOYKCRRRJCJALM-SXGWCWSVSA-N	291.354	3.553	50	40	CHGB	
O=C(Cl)OCC(F)(F)C(F)(F)C(F)(F)C(F)F	196272276	JOTNSWIDQIYHIK-UHFFFAOYSA-N	294.525	3.533	50	40	CHGB	
Cc1ccccc1/C=N\NC(=O)c1cccc2ccccc12	17428352	ROWYGUYELNDILM-MOSHPQCFSA-N	288.350	3.912	50	40	CHGB	
O=C(Nc1cc(F)cc(F)c1)c1ccc(CCl)cc1	36929999	AQOFMGRCNVYGFX-UHFFFAOYSA-N	281.689	3.956	50	40	CHGB	
Cc1cccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)c1	8320645	GWYNWYJFKITCSI-YBEGLDIGSA-N	263.296	3.757	50	40	CHGB	
C[C@H](Br)C(=O)c1ccccc1C(F)(F)F	59299355	HEFXTBTYIGBJDA-LURJTMIESA-N	281.071	3.672	50	40	CHGB	in-vitro
O=C(N/N=C1/CCCc2ccccc21)c1ccccc1Cl	18032593	ILJZYDLLTVZADC-MNDPQUGUSA-N	298.773	3.810	50	40	CHGB	
BrCCOc1cccc2ccccc12	19432876	OBGFJKNQKBMXBM-UHFFFAOYSA-N	251.123	3.614	50	40	CHGB	in-vitro
N#C/C(=C/c1ccc([N+](=O)[O-])o1)c1ccc(Cl)cc1	409351049	VRCNEWNPUFBURO-YFHOEESVSA-N	274.663	3.905	50	40	CHGB	
CSc1ccc(/C=N/NC(=O)c2ccc(C)c(C)c2)cc1	370664	VPTOOOICYVDCKK-WOJGMQOQSA-N	298.411	3.789	50	40	CHGB	
COc1cc(OC)cc(C(=O)[C@H](Cl)c2ccccc2)c1	211933394	PCIALXUUGVWIDH-OAHLLOKOSA-N	290.746	3.867	50	40	CHGB	
O=C(OCCc1ccccc1CCl)c1ccccc1	163567	ROPIKNICZPOGML-UHFFFAOYSA-N	274.747	3.825	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccco2)cc1Cl	29107682	OFTCWIXGBYWYRE-YRNVUSSQSA-N	286.718	3.787	50	40	CHGB	
CC1(C)[C@H]2CC[C@]1(C)[C@@]1(C2)O[C@H](CCl)CS1	5648400	FXWUGCOTNRTMOK-LFSVMHDDSA-N	260.830	3.900	50	40	CHGB	
C/C(=N\NC(=O)c1cc2cc(C)ccc2[nH]1)c1cccs1	18173158	VYXXVELJMQXJNY-WOJGMQOQSA-N	297.383	3.692	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)o1	173312	GKYJZYXCKGAMSS-DHZHZOJOSA-N	286.718	3.787	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C2\CCC[C@@H]2C)c1	4670508	GTPRHFLZJLIGNU-TZFAWSOVSA-N	254.333	3.574	50	40	CHGB	
CC[C@H](C)c1ccc2nc(NC(=O)CCl)sc2c1	20131819	AYFSSHQOHDPCIX-QMMMGPOBSA-N	282.796	3.987	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccc(C)s1	1001419	JAWFYISTHHZGSC-SIRBDXHCSA-N	298.411	3.700	50	40	CHGB	
COc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1O	409394346	ZFYZYTWVJKNRDC-QPEQYQDCSA-N	269.275	3.604	50	40	CHGB	
Fc1cc(CCBr)ccc1Br	59024657	RQDZUTNHTBDHOH-UHFFFAOYSA-N	281.950	3.526	50	40	CHGB	
N#C/C(=C\[C@H]1C[C@H]2C=C[C@H]1C2)c1nc2ccccc2[nH]1	100917794	HTIRMRWOPFDFBL-AYSDLSJMSA-N	261.328	3.682	50	40	CHGB	
Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C\c1cccnc1	44720935	AGFSWAVJVYZOFT-ZROIWOOFSA-N	287.322	3.661	50	40	CHGB	
COc1ccccc1N(C(C)=O)c1nc(CCl)cs1	3394220	HDFBSKTWAIWYMH-UHFFFAOYSA-N	296.779	3.575	50	40	CHGB	
N#CC(C#N)=C(Nc1ccccc1Cl)C(F)(F)F	107836	PMLRDOMDYWFPJB-UHFFFAOYSA-N	271.629	3.615	50	40	CHGB	
Cc1cc(-c2ccc(C=C(C#N)C#N)o2)cc([N+](=O)[O-])c1C	6188797	SKTAKCFDKICEFI-UHFFFAOYSA-N	293.282	3.902	50	40	CHGB	
O=C(CCCC[C@H]1CCSS1)NCc1ccco1	61468528	JHRDMLMUIDFMFD-LBPRGKRZSA-N	285.434	3.610	50	40	CHGB	
C[C@@H]1C/C(=N\NC(=O)c2ccccc2F)CC(C)(C)C1	6586123	YRGGDNBNIQPHCA-UCXYNXEWSA-N	276.355	3.758	50	40	CHGB	
Cc1ccccc1C(=O)N/N=C/c1ccc(C(C)C)cc1	381276	YSUXYOQREVDPBD-XDHOZWIPSA-N	280.371	3.882	50	40	CHGB	
CCCCCC(=O)Nc1ccc(C(=O)CCl)cc1	3886362	ZUDSEVALDOUUFF-UHFFFAOYSA-N	267.756	3.627	50	40	CHGB	
CCN(CC)c1ccc(C(=O)C(C)(C)CCl)cc1	575358083	ILFJTEUTZUYYPE-UHFFFAOYSA-N	267.800	3.981	50	40	CHGB	
Cn1c(/C(C#N)=C\c2ccccc2)nnc1-c1ccccc1	89741259	NHDYMRQJUBLBNS-VBKFSLOCSA-N	286.338	3.546	50	40	CHGB	
Cc1ccc(N/C=C(\C#N)c2nc3ccccc3[nH]2)cc1	12970191	QBAFHMWHAPQOFG-ACCUITESSA-N	274.327	3.848	50	40	CHGB	
N#CCOc1ccccc1/C=C(/C#N)c1cccc(C#N)c1	408566931	JGKAZLUFDPKTCJ-BOPFTXTBSA-N	285.306	3.525	50	40	CHGB	
CCSC1=C(C#N)C(=O)n2c1ccc2-c1ccccc1	5953851	OITNSEGAVHHIDA-UHFFFAOYSA-N	280.352	3.797	50	40	CHGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)o1	17008261	ZTDFGAZIWNFUOS-ZROIWOOFSA-N	280.327	3.751	50	40	CHGB	
Cc1ccc(Cc2cnc(NC(=O)[C@H](C)Cl)s2)cc1	3346378	YKINMCPDUMJGHB-JTQLQIEISA-N	294.807	3.608	50	40	CHGB	
C[C@@H](Br)C(=O)c1cccc(C(F)(F)F)c1	34102949	SEQCPLOHECELDR-ZCFIWIBFSA-N	281.071	3.672	50	40	CHGB	
Cc1csc(/C(C#N)=C\C=C\c2ccccc2[N+](=O)[O-])n1	96843970	HQYIDPUOYSTNOO-VKIZFATHSA-N	297.339	3.980	50	40	CHGB	
COc1ccccc1/C=C(/C#N)C(=O)Nc1ccccc1C	33375373	RKKDJSTZVXVGBC-PTNGSMBKSA-N	292.338	3.549	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1Cl)c1ccco1	45946	YPSHSQCLMVPGGT-LZYBPNLTSA-N	297.141	3.740	50	40	CHGB	
C/C(=N\NC(=O)c1c[nH]c2ccccc12)[C@@H]1C[C@@H]2CC[C@@H]1C2	100547509	GOOORYDGQVACNL-LABPWGGASA-N	295.386	3.710	50	40	CHGB	
O=C(CCCCl)Nc1ccc(Cl)cc1Cl	6329522	SPTDUZNBZNYZFE-UHFFFAOYSA-N	266.555	3.951	50	40	CHGB	
N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ccccc2[nH]1	4815205	DBRVASJJQYDOPP-VQHVLOKHSA-N	296.311	3.597	50	40	CHGB	
C=CCc1cc(/C=C(\C#N)c2ccccn2)cc(OC)c1O	96187980	QADFQDZNQIDLOB-XNTDXEJSSA-N	292.338	3.588	50	40	CHGB	
ClCCOCCOc1ccc(Cl)cc1Cl	1665967	BTBBLXFCTXJDAC-UHFFFAOYSA-N	269.555	3.628	50	40	CHGB	
N#C/C(=C\[C@@H]1C[C@H]2C=C[C@H]1C2)c1nc2ccccc2[nH]1	100917793	HTIRMRWOPFDFBL-SRPCNLORSA-N	261.328	3.682	50	40	CHGB	
[C-]#[N+][C@H](Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	104899631	MQTILINEFFNBLZ-KRWDZBQOSA-N	299.395	3.565	50	40	CHGB	
Cc1cccc(Cl)c1NC(=O)/C(C#N)=C/c1ccncc1	408881417	LAKNIBCQWOAPAI-UKTHLTGXSA-N	297.745	3.589	50	40	CHGB	
OC(CCCCl)(c1ccccc1)c1ccccc1	39278166	YGSAARYDQXFRKR-UHFFFAOYSA-N	260.764	3.942	50	40	CHGB	
CCc1cccc(C(=O)CCCCBr)c1	382726483	QQCBXCZXGFEANC-UHFFFAOYSA-N	269.182	3.997	50	40	CHGB	
CC(C)Oc1cccc(/C=C(\C#N)c2ccccn2)c1	96313697	XLRQDLLYGBWOPI-XNTDXEJSSA-N	264.328	3.933	50	40	CHGB	
O=C(N/N=C/c1ccccc1)c1ccc(Cl)cc1Cl	244849	ABKBDBXGTIMQEI-RQZCQDPDSA-N	293.153	3.757	50	40	CHGB	
COc1cc2c(cc1/C=C(/C#N)c1ccc(F)cc1)OCO2	15013694	WTCDRKFJZCAQLU-MLPAPPSSSA-N	297.285	3.627	50	40	CHGB	
O=C(CCl)Oc1ccc2ccccc2c1Br	1465012	YNPOUIGESGGYOC-UHFFFAOYSA-N	299.551	3.747	50	40	CHGB	
N#CC(C#N)=Cc1ccc(NC(=O)c2ccc(F)cc2)cc1	3212605	IUOCXVAJDXGGAX-UHFFFAOYSA-N	291.285	3.509	50	40	CHGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc1	241194	MIVGXLXMKXGVLC-RVDMUPIBSA-N	292.338	3.549	50	40	CHGB	
N#CC(C#N)=C1C=C2C=C(N3CCCCC3)CC[C@@H]2CC1	58158331	MJCXXEWEFRJYID-AWEZNQCLSA-N	279.387	3.830	50	40	CHGB	
CC1=CC(C)(C)N(C)c2ccc(C=C(C#N)C#N)cc21	113813257	MYDSSHVUBUKIPX-UHFFFAOYSA-N	263.344	3.749	50	40	CHGB	
O=C(Cl)c1c(C(F)(F)F)cnc(Cl)c1Cl	43828088	JQEXRQYVEPQNBH-UHFFFAOYSA-N	278.444	3.786	50	40	CHGB	
O=C(N/N=C/c1ccccc1Cl)c1ccccc1Cl	485109	ICLDPNCVCPWYFE-RQZCQDPDSA-N	293.153	3.757	50	40	CHGB	
CC(C)Oc1ccccc1C(=O)C(C)(C)CCl	575359235	WUJNHWNSFZVWKT-UHFFFAOYSA-N	254.757	3.922	50	40	CHGB	
O=[N+]([O-])c1ccc(C[C@@H](Cl)c2ccccn2)cc1	1666523	DSFZZWIADVRZBV-GFCCVEGCSA-N	262.696	3.512	50	40	CHGB	
C=C1C(C)(C)[C@@H]2CC[C@]1(C(=O)NNc1ccccc1)C2	100261594	GCKSTEXGIZYKMX-DYVFJYSZSA-N	270.376	3.512	50	40	CHGB	
CC(C)N(Cc1cccc(Cl)c1Cl)C(=O)CCl	79420785	QDUIFNIIWBCPMK-UHFFFAOYSA-N	294.609	3.969	50	40	CHGB	
CC(C)(C)[Si](C)(C)OC/C=C\I	195945097	ONOBORLJYLLBRF-SREVYHEPSA-N	298.240	3.957	50	40	CHGB	
Cc1nc(-c2cccc(F)c2)cc(C(=O)Cl)c1C	685937308	NCIFHUXUCVIMFS-UHFFFAOYSA-N	263.699	3.884	50	40	CHGB	
FC(F)(F)C(Cl)(Cl)CCBr	2526361	MNDKESZJFNKNKL-UHFFFAOYSA-N	259.880	3.508	50	40	CHGB	
N#Cc1cccc2c1[C@H]1C=C[C@@H]2[C@H]2[C@H](Cl)[C@H](Cl)[C@H]12	104286163	QYAXVGYQBFVYCK-AGKSMTHOSA-N	276.166	3.770	50	40	CHGB	
Clc1cccc(Cl)c1OCCBr	3336067	RQGVZXGJKYJQSN-UHFFFAOYSA-N	269.953	3.767	50	40	CHGB	
O=C(N/N=C1\CCCc2ccccc21)c1cccc(Cl)c1	5605158	QJUCADKDGFVXEX-KNTRCKAVSA-N	298.773	3.810	50	40	CHGB	
Cc1ccc(CN(CCCl)Cc2ccc(C)o2)o1	9846061	PZJGEYJCYHRINT-UHFFFAOYSA-N	267.756	3.730	50	40	CHGB	
CCS[C@H]1CC(C#N)=CC[C@@H]1Oc1ccccc1	4267650	ALUUMHZWJVNURK-GJZGRUSLSA-N	259.374	3.799	50	40	CHGB	biogenic
CCOP(=O)(OCC)/C(C#N)=C/C=C\c1ccco1	17220816	HTLULKHBZAQPRY-YNKPAJJNSA-N	281.248	3.966	50	40	CHGB	
N#CC1=C(N)OC2=C(CCCC2)[C@H]1c1ccccc1Cl	483922	NCMSMZHHNBHWAO-OAHLLOKOSA-N	286.762	3.976	50	40	CHGB	
C/C(=N\NC(=O)NC1CCCCC1)c1ccc(Cl)s1	5445742	BSFDDGMTSCLFSD-CXUHLZMHSA-N	299.827	3.757	50	40	CHGB	
O=C(Cl)c1cc(Cl)cc(OC(F)(F)F)c1	39712963	SDWXPVZFCXEROE-UHFFFAOYSA-N	259.010	3.618	50	40	CHGB	
Cc1ccc(C(=O)N/N=C\c2cccc3ccccc23)cc1	33319251	OIKMBMISSRYJKR-MOSHPQCFSA-N	288.350	3.912	50	40	CHGB	
O=C(Cl)c1cc(Cl)ccc1OC(F)(F)F	71867304	LMIAGDMILIYRFG-UHFFFAOYSA-N	259.010	3.618	50	40	CHGB	
CC(C)(CCl)C(=O)c1ccc(OC(F)F)cc1	575360578	GNZZCLXVZJVFJY-UHFFFAOYSA-N	262.683	3.736	50	40	CHGB	
N#C/C(=C/c1ccc(F)cc1)C(=O)c1ccccc1	17197856	LCFSPXFWURBZRW-UVTDQMKNSA-N	251.260	3.616	50	40	CHGB	
CC(=O)Nc1ccccc1/C(C#N)=C/c1ccccc1	1715073	UDGGWYDYRGUABY-RVDMUPIBSA-N	262.312	3.709	50	40	CHGB	
COc1cc(/C=C(/C#N)c2ccccc2F)cc2c1OCO2	6380916	GJNZBULBJRBVPN-SDQBBNPISA-N	297.285	3.627	50	40	CHGB	
N#C/C(=C/c1cccs1)c1nc2ccccc2[nH]1	5635513	MDVSLHGZTWHJMW-NTMALXAHSA-N	251.314	3.689	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)c(C)c1)[C@@H]1C[C@H]2CC[C@@H]1C2	370331	PTYDKAIWJIFAJF-XWLULONQSA-N	284.403	3.845	50	40	CHGB	
ClCC(CCl)(CCl)Cc1ccccc1	102068086	KTAMFQDRADNGQU-UHFFFAOYSA-N	251.584	3.932	50	40	CHGB	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1ccccc1	135288	LVHWJCALCRSIRK-RQZCQDPDSA-N	293.153	3.757	50	40	CHGB	
Cc1cccc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)c1	3330195	XIBYRIOJEVPMJV-PWDRBQJJSA-N	290.366	3.779	50	40	CHGB	
CC[C@@]1(C)Oc2ccccc2C(=O)[C@]1(Cl)SC#N	19909226	ONKCLOMAAAJFFL-OLZOCXBDSA-N	281.764	3.580	50	40	CHGB	
Cc1csc(/C(C#N)=C/c2ccc(F)cc2F)n1	8207549	VFYSUJMSSHRRAF-ONNFQVAWSA-N	262.284	3.794	50	40	CHGB	
CC(=O)N/N=C/c1ccc2c(c1)C(C)=CC(C)(C)N2C(C)C	223474934	NIWAXNSMMAZIHU-YBFXNURJSA-N	299.418	3.567	50	40	CHGB	
C/C(=N/NC(=O)c1ccc(Cl)cc1)c1cccs1	12576603	POPRZOIJERZUQV-DHDCSXOGSA-N	278.764	3.556	50	40	CHGB	
CC[C@H](Cl)C(=O)c1ccc(Br)c(C)c1	306229433	KCYBARRKVLRLRN-JTQLQIEISA-N	275.573	3.958	50	40	CHGB	
ClC[C@H](CNCc1ccccc1)c1ccccc1	31628182	KGMNCQZOWFZURG-MRXNPFEDSA-N	259.780	3.799	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C/c1ccccc1OC	1720866	GJHIASDRMVTETR-JLHYYAGUSA-N	295.275	3.826	50	40	CHGB	
CC(C)(C#Cc1cccc(F)c1)O[Si](C)(C)C	575180697	FIFSAFABOVTQHZ-UHFFFAOYSA-N	250.389	3.807	50	40	CHGB	
Cc1ccccc1C(=O)N/N=C/c1cccc2ccccc12	64350	JJSGBUIKWKAALT-DEDYPNTBSA-N	288.350	3.912	50	40	CHGB	
CN(CCCl)C[C@@H](Cl)c1ccc(Cl)cc1	6437457	MJORWZYKIFWYET-LLVKDONJSA-N	266.599	3.791	50	40	CHGB	
Cc1cccc(C(=O)C(Cl)C(=O)c2cccc(C)c2)c1	102017786	UTVWKCGTJVGONY-UHFFFAOYSA-N	286.758	3.976	50	40	CHGB	
BrCCCc1ccccc1Br	60712426	IOAZJPZJOSGBBZ-UHFFFAOYSA-N	277.987	3.777	50	40	CHGB	
CC1(C)[C@@H]2CC[C@@H](C2)[C@]1(C)/N=C1\O[C@@H](CCl)CS1	217451718	WOZMOUDIKWPRNW-LYGIFPMBSA-N	287.856	3.928	50	40	CHGB	
CC1=CC(C)(C)N(C(=O)CCl)c2cc(F)ccc21	223823437	DKHXZLYNIRKHQA-UHFFFAOYSA-N	267.731	3.593	50	40	CHGB	
OCc1cc(F)cc(S(F)(F)(F)(F)F)c1	97949949	VGHYIFHKEQFPSP-UHFFFAOYSA-N	252.179	3.975	50	40	CHGB	
Fc1cc(CBr)cc(F)c1Br	238586404	WIVRIRYZMMDFPB-UHFFFAOYSA-N	285.913	3.622	50	40	CHGB	
COc1cc(/C=C/C#N)ccc1OCc1ccccc1C#N	107686655	KFWXSLQIPQNYLV-SNAWJCMRSA-N	290.322	3.683	50	40	CHGB	
CC(C)(C)CC[C@@H](Br)CBr	104041089	OQQKVRWWYQVNIQ-SSDOTTSWSA-N	272.024	3.971	50	40	CHGB	
COc1ccc2cc(/C=C(\C#N)C(=O)OC(C)C)ccc2c1	13137648	HAOPELIWFXQCNJ-CXUHLZMHSA-N	295.338	3.707	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@H]2C)s1	5069536	XFAPKEIVFKTROA-KXPSEFJGSA-N	288.416	3.658	50	40	CHGB	
CCOC(=O)NN=C(Cc1ccccc1)Cc1ccccc1	5754725	PHLHRUYNVFKJST-UHFFFAOYSA-N	296.370	3.574	50	40	CHGB	
Cc1ccc(/C(=N\NC(=O)C(C)C)c2ccccc2)cc1	18194431	FJBWKTWIQLGNNK-ZPHPHTNESA-N	280.371	3.520	50	40	CHGB	
C[C@H](Cl)C(=O)c1ccccc1OC(F)(F)C(F)F	575359923	ATWJMQPDYOIXFC-LURJTMIESA-N	284.636	3.733	50	40	CHGB	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	1977546	QPMLLJYCAKQATA-UKTHLTGXSA-N	295.254	3.567	50	40	CHGB	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(C=C(C#N)C#N)o1	6189158	VVVYJWDGRYZLTG-UHFFFAOYSA-N	279.255	3.594	50	40	CHGB	
O=C(N/N=C/CCc1ccccc1)c1ccccc1Cl	4913957	APGWYXZGLLYOCO-LDADJPATSA-N	286.762	3.688	50	40	CHGB	
CC[C@@]1(C)Oc2ccccc2C(=O)[C@@]1(Cl)SC#N	19909219	ONKCLOMAAAJFFL-CHWSQXEVSA-N	281.764	3.580	50	40	CHGB	
C/C(C=O)=C\c1ccc(-c2ccc(C)c([N+](=O)[O-])c2)o1	15417202	HIGTVDMTYSBHNZ-JXMROGBWSA-N	271.272	3.765	50	40	CHGB	
COc1ccc2nc(/C(C#N)=C/c3ccc(C)o3)[nH]c2c1	9263634	IUZZQZWWWLBZLB-YRNVUSSQSA-N	279.299	3.537	50	40	CHGB	
O=C=Nc1ccc(SC(F)(F)F)c(Cl)c1	16159617	QRTGGBWQVAPQNT-UHFFFAOYSA-N	253.632	3.919	50	40	CHGB	
CC(C)[C@H](Br)C(=O)Nc1ccccc1Cl	4031984	TUPIKAJNTKNZCO-JTQLQIEISA-N	290.588	3.698	50	40	CHGB	
COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)[C@H](C)Cl	223826863	VGIGHTUTSSDBBN-QWRGUYRKSA-N	295.810	3.941	50	40	CHGB	
Fc1cccc(-c2cnc3nc(CCl)[nH]c3c2)c1	96510331	UTZHGSUEZIPEME-UHFFFAOYSA-N	261.687	3.503	50	40	CHGB	
Brc1cccc([C@H]2C[C@H]2Br)c1	252493611	NDUYKALWNBEPOW-RKDXNWHRSA-N	275.971	3.700	50	40	CHGB	
CCCCCC1=CCC/C1=N\NC(=O)c1ccccc1O	5163852	BTYZMZLREQRQAG-OBGWFSINSA-N	286.375	3.779	50	40	CHGB	
Cn1c(/C(C#N)=C/[C@@H]2CC=CCC2)nc2ccccc21	140786	OJYZGNBYYSIUDR-MBFWDRTGSA-N	263.344	3.837	50	40	CHGB	
CC[C@@H](C)P(=O)(c1ccccc1)c1ccccc1	1688999	CJAURDCSAQYORR-CQSZACIVSA-N	258.301	3.799	50	40	CHGB	
Cc1ccc(NC(=O)NCCCCCCCl)cc1	6204789	OWXOUTLKHCCPGZ-UHFFFAOYSA-N	268.788	3.916	50	40	CHGB	
N#C/C(=C/c1cccc(F)c1)c1nc2ccc(F)cc2[nH]1	408567558	OOETWKMNJMBBGP-WDZFZDKYSA-N	281.265	3.905	50	40	CHGB	
O=C1ON=C(CCl)/C1=C\c1c(Cl)cccc1Cl	34926707	WWYGWJFGOYBOEJ-QPJJXVBHSA-N	290.533	3.528	50	40	CHGB	
Cc1ccc(/C=N\NC(=O)c2cc3ccccc3o2)s1	408851559	CWMWOOXBBPUKDY-SXGWCWSVSA-N	284.340	3.567	50	40	CHGB	
C=C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C=C	195767036	MFWYAJVOUCTAQI-UHFFFAOYSA-N	260.558	3.582	50	40	CHGB	
FC(F)(F)CNc1ccc(OCCCCl)cc1	1083811679	CJRSPCJWQNLRGE-UHFFFAOYSA-N	267.678	3.669	50	40	CHGB	
CC(C)(C)[Si](C)(C)Oc1ccccc1CCO	195871737	MDDHJAFDVOCFQG-UHFFFAOYSA-N	252.430	3.605	50	40	CHGB	
C[C@@H](Cl)C(=O)c1ccc(OC(F)(F)C(F)F)cc1	575360443	DGMZZEQTINJPMX-ZCFIWIBFSA-N	284.636	3.733	50	40	CHGB	
N#C/C(=C(/O)c1ccc(F)cc1)c1nc2ccccc2[nH]1	102676985	KBFCWIXLBFUAQC-QINSGFPZSA-N	279.274	3.652	50	40	CHGB	
CCCNC(=O)NC1=C(C#N)[C@@](C)(CC)Cc2ccccc21	27534109	HOKJQPRUXLKVNA-SFHVURJKSA-N	297.402	3.603	50	40	CHGB	
Fc1cc(Br)ccc1OCCCCl	34957316	FFBJQCMHFQLWNN-UHFFFAOYSA-N	267.525	3.596	50	40	CHGB	
BrCCCCn1ccc2ccccc21	39613984	CVQHYKVGGLPYKF-UHFFFAOYSA-N	252.155	3.816	50	40	CHGB	
C#CCOc1ccccc1/C=C(\C#N)c1ccc(OC)cc1	408581508	IQHYEVCHJLXBGY-GHRIWEEISA-N	289.334	3.771	50	40	CHGB	
COc1ccc(/N=N\N(C(C)=O)c2ccccc2)cc1	16978861	YYTQRGQUMLSPAX-MSUUIHNZSA-N	269.304	3.747	50	40	CHGB	
C[C@H](Sc1ccccc1)C(=O)NN=C1CCCCC1	20248549	MCCQJVKSZYITMQ-LBPRGKRZSA-N	276.405	3.604	50	40	CHGB	
O=C(O)[C@H](Cl)Cc1ccc(C(F)(F)F)cc1Cl	165764	VHOLGURUOOMPRW-MRVPVSSYSA-N	287.064	3.593	50	40	CHGB	
CCc1ccc(/C(C)=N/NC(=O)c2ccccc2C)s1	5477361	BDEAQPJNIYQNBN-SFQUDFHCSA-N	286.400	3.773	50	40	CHGB	
O=C(CBr)c1ccc2c(c1)Cc1ccccc1-2	19842997	GRFJJWWZDMCMGT-UHFFFAOYSA-N	287.156	3.835	50	40	CHGB	
FC(F)(F)Oc1ccccc1C#CCCCCl	95633946	YFEJFPTUPTXKNT-UHFFFAOYSA-N	262.658	3.956	50	40	CHGB	
COc1cc(C)c(C(=O)C(C)(C)CCl)cc1C	575358084	IUDMKOSPQOCMLJ-UHFFFAOYSA-N	254.757	3.760	50	40	CHGB	
CSC1=C(C#N)[C@@H](C)C2=C(O)CC(C)(C)CC2=N1	100649269	FYVORUCTPPGRHK-MRVPVSSYSA-N	262.378	3.807	50	40	CHGB	
C[C@H](Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl	2654603	LGSHJXQUNJYFNJ-NKWVEPMBSA-N	280.582	3.798	50	40	CHGB	
C/C(=N\NC(=O)Cc1ccc(C)cc1C)c1ccc(C)cc1	20194688	IGJFZNMWBNLKLP-CAPFRKAQSA-N	294.398	3.695	50	40	CHGB	
CCOc1c(F)cc(CBr)cc1Cl	38529985	OBPCDMJXUHSHDO-UHFFFAOYSA-N	267.525	3.773	50	40	CHGB	
CCN(Cc1ccc(Cl)cc1Cl)C(=O)CCl	79418653	QKDOFQLSCVSNQY-UHFFFAOYSA-N	280.582	3.581	50	40	CHGB	
CC(C)N(Cc1cccc(C(F)(F)F)c1)C(=O)CCl	79420797	PLMHRXVWMDWAMA-UHFFFAOYSA-N	293.716	3.681	50	40	CHGB	
Cc1c(Br)ccc(CBr)c1F	169795566	YDBQHEVJQVGKFO-UHFFFAOYSA-N	281.950	3.792	50	40	CHGB	
O=C(N/N=C/c1ccc(Cl)s1)c1ccc(Cl)cc1	5672567	JXCQYYFQSBPBDJ-VIZOYTHASA-N	299.182	3.819	50	40	CHGB	
O=C(N/N=C/C(Cl)=C\c1ccccc1)c1cccs1	13114147	ZYAXDDUXUKIJMB-JXTNESPGSA-N	290.775	3.744	50	40	CHGB	
Cc1ccc([C@@H](Cl)C(=O)Nc2ccccc2)cc1	59366651	YEJCHXJCFXMLMY-CQSZACIVSA-N	259.736	3.914	50	40	CHGB	
Fc1cc(Br)ccc1CCBr	82955100	XLTQGHZKORGTAS-UHFFFAOYSA-N	281.950	3.526	50	40	CHGB	
CCCOc1ccc(/C=N/NC(=O)c2ccc(C)cc2)cc1	3152847	WGSNBEXTUTYAPO-CPNJWEJPSA-N	296.370	3.548	50	40	CHGB	
CCOc1cc2c(cc1/C=C(/C#N)c1ccccc1)OCO2	13470837	YTZKBLFAFCHQAN-NVNXTCNLSA-N	293.322	3.878	50	40	CHGB	
BrC(Br)c1noc2ccccc12	2509760	VAIXOPJFGVYDBK-UHFFFAOYSA-N	290.942	3.616	50	40	CHGB	in-vitro
N#CC(C#N)=C(Nc1ccccc1)SCc1cccnc1	6898877	GYFFKLAOWJYQRG-UHFFFAOYSA-N	292.367	3.686	50	40	CHGB	
CCOC(=O)/C(C#N)=C\c1ccc(-c2ccccc2)cc1	8653292	ABTMKDPTARLURG-ATVHPVEESA-N	277.323	3.824	50	40	CHGB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=O)Cc1ccccc1)C2	104801055	SROCZDHTWXKAGL-NTSHNEJPSA-N	284.403	3.548	50	40	CHGB	
CC(=O)N1c2ccccc2C(CBr)=CC1(C)C	507033	ZILSMMMCOGBHAT-UHFFFAOYSA-N	294.192	3.610	50	40	CHGB	
Cc1nc2ccc(NC(=O)NNc3ccccc3)cc2s1	409188849	GXFNMIYKEQWBJK-UHFFFAOYSA-N	298.371	3.753	50	40	CHGB	
CC1(C)[C@@H]2CC[C@@H](C2)[C@]1(C)/N=C1/O[C@H](CCl)CS1	136542674	WOZMOUDIKWPRNW-GOUXFZOKSA-N	287.856	3.928	50	40	CHGB	
N#Cc1ccc(-c2ccccc2)nc1CBr	95098068	ZFNGQSNTQIJXLS-UHFFFAOYSA-N	273.133	3.515	50	40	CHGB	
O=C(OCCl)Oc1ccc(Cl)cc1Cl	160222	FULRNDWXFYYEKI-UHFFFAOYSA-N	255.484	3.705	50	40	CHGB	
CCCCNC(=O)Nc1c(C)cc(SC#N)cc1C	2654187	HRNAJIPDJLBBDC-UHFFFAOYSA-N	277.393	3.798	50	40	CHGB	
Cc1cc(C(=O)CCl)c(C)n1-c1cc(F)ccc1F	37327135	OTFZUMKRBHEXPF-UHFFFAOYSA-N	283.705	3.794	50	40	CHGB	
COc1ccc(N(CC2CCCCC2)C(=O)CCl)cc1	199757412	YVNGYWNZZCOPMP-UHFFFAOYSA-N	295.810	3.847	50	40	CHGB	
COc1cccc(-c2cc(C(=O)Cl)c(C)c(C)n2)c1	685937031	HZOLRWIGFQXGAI-UHFFFAOYSA-N	275.735	3.753	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1)c1ccc2ccccc2c1	12362526	BYCKSKFYEYCDOW-XSFVSMFZSA-N	288.350	3.994	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C/C=C/c1ccco1	1634971	HTLULKHBZAQPRY-WWFUZLPXSA-N	281.248	3.966	50	40	CHGB	
CC(C)C(=O)/C(C#N)=C\c1ccc(Br)cc1	40139981	UNYKMIAZURMVTA-XFFZJAGNSA-N	278.149	3.581	50	40	CHGB	
CCO[C@H](C)OC(C)(C)/C(=C/C#N)n1cnc2ccccc21	4893020	IHCJROQOPIBBES-ATTDUZETSA-N	299.374	3.578	50	40	CHGB	
Cc1cccc(/C=C(\C#N)C(=O)Nc2ccc(F)cc2)c1	6078755	BYZXOQHAFGOIQW-GXDHUFHOSA-N	280.302	3.680	50	40	CHGB	
CCCOc1ccc(C(=O)N/N=C/c2ccc(C)cc2)cc1	20197527	GLTFUQQZOWRNTO-CPNJWEJPSA-N	296.370	3.548	50	40	CHGB	
CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)CCl	223826308	YYSJMZHJPJLBDR-NSHDSACASA-N	295.810	3.943	50	40	CHGB	
CN(C)c1ccc(C(=O)NN=C2CCCCCCC2)cc1	5930003	SGPLNHFMNYRSAS-UHFFFAOYSA-N	287.407	3.583	50	40	CHGB	
Cl[C@H]1c2ccccc2-c2nsnc2[C@H]1Cl	1737144	ZVJIRFQMSBONAD-YUMQZZPRSA-N	257.145	3.779	50	40	CHGB	
N#C/C(=C\c1c[nH]c2ccccc12)C(=O)Nc1ccccc1	5215055	KEGXKFQVLAYCKR-JLHYYAGUSA-N	287.322	3.714	50	40	CHGB	
CC[C@H](C)Oc1c(Cl)cc(C=C(C#N)C#N)cc1OC	409370097	KYONELNFUWUVDJ-JTQLQIEISA-N	290.750	3.956	50	40	CHGB	
CC(C)(C)N(Cc1ccccc1)C(=O)CCCCl	84847435	UBCAUNFPEJQKIA-UHFFFAOYSA-N	267.800	3.833	50	40	CHGB	
O=C(NC1CCCCCC1)[C@H](Cl)c1ccccc1	37390278	ZYGHPOFUCVFROU-CQSZACIVSA-N	265.784	3.806	50	40	CHGB	
Cc1nc(-c2ccccc2F)cc(C(=O)Cl)c1C	685937620	ULIRRZZXBFLALB-UHFFFAOYSA-N	263.699	3.884	50	40	CHGB	
O=C(CCCC(F)(F)F)OC(=O)CCCC(F)(F)F	885164196	PULWFMXPYQDYQJ-UHFFFAOYSA-N	294.191	3.521	50	40	CHGB	
O=C(NN=C1CCCCCC1)c1cc2ccccc2cc1O	5705158	XISTXTRAIFJZRD-UHFFFAOYSA-N	296.370	3.985	50	40	CHGB	
COc1ccc(OC)c(/C=C(/C#N)c2ccc(C#N)cc2)c1	409371676	JNYJEGUBVGBIRK-SXGWCWSVSA-N	290.322	3.640	50	40	CHGB	
Cc1ccccc1/C=C(/C#N)C(=O)Nc1ccccc1	33285723	NGVWSLDGZLDSGV-PTNGSMBKSA-N	262.312	3.541	50	40	CHGB	
CC1=C(C#N)[C@@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O	95920164	DJULTALVBVQFSS-QGZVFWFLSA-N	298.345	3.779	50	40	CHGB	
N#CC(C#N)=Cc1ccccc1OCc1ccc(F)cc1	58822316	KTFWVOUDFWIPEU-UHFFFAOYSA-N	278.286	3.835	50	40	CHGB	
N#CC(=C\c1ccncc1)/C=N/OCc1ccc(Cl)cc1	12957720	IYFCKMWWBCGUBP-GMXKPAPCSA-N	297.745	3.845	50	40	CHGB	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccccc1	349572	KMCAQODRWXLUMK-XSFVSMFZSA-N	288.350	3.533	50	40	CHGB	
N#C/C(=C\c1ccco1)Sc1nc2ccccc2[nH]1	408599106	OUBVAUDVRLSNKQ-DHZHZOJOSA-N	267.313	3.813	50	40	CHGB	
CC(C)(C)c1ccc(/C=N\NC(=O)c2ccccc2)cc1	38204685	RGKXWPCYOYNHPM-UYRXBGFRSA-N	280.371	3.748	50	40	CHGB	
CC(C)(C)[Si](C)(C)OCCOCCCBr	1857793231	RHZCUJSNCLIKOG-UHFFFAOYSA-N	297.309	3.810	50	40	CHGB	
Cn1c(/C(C#N)=C\c2ccc(C#N)cc2)nc2ccccc21	33471257	NFVVWWNREXKTGS-GDNBJRDFSA-N	284.322	3.509	50	40	CHGB	
CC(C)c1ccc(/C=N\NC(=O)Cc2cccs2)cc1	32576906	XUUIGFJJZXCQIH-BOPFTXTBSA-N	286.400	3.564	50	40	CHGB	
Cc1cc(C)cc(NC(=O)/C(C#N)=C\c2ccc(C)o2)c1	17008254	ZUIFMAICMDAZHJ-ZROIWOOFSA-N	280.327	3.751	50	40	CHGB	
COc1ccc(/C(C#N)=C/c2ccc([N+](=O)[O-])cc2)cc1	163556996	INUZTWNKFHXQEY-GXDHUFHOSA-N	280.283	3.668	50	40	CHGB	
CC(/C=C/c1ccco1)=N\NC(=O)c1cccc(Cl)c1	4596835	JMRTVVIEFZFXFK-NXFWIZADSA-N	288.734	3.752	50	40	CHGB	
O=C(NNc1ccccc1)c1ccc(Cl)c(Cl)c1	1597748	HXBPZFZVFVWUMI-UHFFFAOYSA-N	281.142	3.750	50	40	CHGB	
CC(=O)n1c2ccccc2c2ccc(C(=O)CCl)cc21	1719661	ZSINHKSHWIAHDR-UHFFFAOYSA-N	285.730	3.876	50	40	CHGB	
Cc1ccc(NC(=C(C#N)C#N)c2ccccc2)cc1	3098939	HHXPQZVHHKVRRU-UHFFFAOYSA-N	259.312	3.865	50	40	CHGB	
COC(=O)N[C@@H](Sc1ccc(C)cc1)C(Cl)Cl	101411141	FDDJHFMIQYSNKV-JTQLQIEISA-N	294.203	3.573	50	40	CHGB	
COc1ccc(Nc2nc(CCl)cs2)cc1	2657869	GRVYFWDXLXBKSO-UHFFFAOYSA-N	254.742	3.634	50	40	CHGB	in-vitro
N#C/C(=C1/C=C/C(=N/O)c2ccccc21)c1ccccc1	104257831	SIQPMYJADMQLNS-HBCHKDQGSA-N	272.307	3.869	50	40	CHGB	
Cc1ccc2c(CC(=O)Cl)c(Br)oc2c1	27587331	WJKFZMVJFZFBDZ-UHFFFAOYSA-N	287.540	3.812	50	40	CHGB	
CCN(C(=O)[C@@H](C)Cl)c1cccc2ccccc12	3410601	NOUGICWSFQMDBX-LLVKDONJSA-N	261.752	3.820	50	40	CHGB	in-vitro
CC(/C=C/c1ccco1)=N/NC(=O)c1ccc(Cl)cc1	4551214	ZAADQZUZOGQVNX-TZGYRSQPSA-N	288.734	3.752	50	40	CHGB	
COc1c(Cl)cc(/C=C/C(=O)Cl)cc1Cl	218727760	NVJOTWJOZKQBOK-NSCUHMNNSA-N	265.523	3.781	50	40	CHGB	
O=C(C#Cc1ccccc1)[C@H](Cl)c1ccccc1	575362581	AYNILMYCTZZLIG-MRXNPFEDSA-N	254.716	3.587	50	40	CHGB	
CCc1cc(C(=O)Cl)c2c(Cl)cccc2n1	685937726	YHDMZIXRFDHBLL-UHFFFAOYSA-N	254.116	3.830	50	40	CHGB	
[N-]=[N+]=N[C@H]1c2ccccc2CC[C@H]1I	5049191	LZDGGORXKVAEKS-ZJUUUORDSA-N	299.115	3.788	50	40	CHGB	
O=C(N/N=C1/CCCc2ccccc21)c1cccc(Cl)c1	34889844	QJUCADKDGFVXEX-MNDPQUGUSA-N	298.773	3.810	50	40	CHGB	
CCCC(CCC)=NNC(=O)c1ccccc1F	5018821	WESCMZRFAFQOKQ-UHFFFAOYSA-N	250.317	3.512	50	40	CHGB	
C/C(=N/NC(=O)c1ccco1)c1ccc2ccccc2c1	5025039	JRYGRMPTSSFDLV-PDGQHHTCSA-N	278.311	3.587	50	40	CHGB	
C[C@H]1CCC/C(=N/NC(=O)c2c(O)ccc3ccccc23)C1	17024043	JZYKLCIWGHKLLH-DSVMPHHWSA-N	296.370	3.841	50	40	CHGB	
CCCC/C(=N/NC(=O)c1ccccc1O)c1ccccc1	5297146	OCJAPPRPSCAPAR-MNDPQUGUSA-N	296.370	3.717	50	40	CHGB	
CCOC(=O)/C(C#N)=C/Nc1ccc(-c2ccccc2)cc1	6733603	BEAYNHUNFJQNTI-DTQAZKPQSA-N	292.338	3.736	50	40	CHGB	
C/C(=N/NC(=O)c1c[nH]c2ccccc12)[C@@H]1C[C@H]2CC[C@H]1C2	135877050	GOOORYDGQVACNL-DUTFFDMHSA-N	295.386	3.710	50	40	CHGB	
COc1cc(/C=C/C#N)ccc1OCc1ccccc1F	6229964	WGGJLZRZVWSGFY-SNAWJCMRSA-N	283.302	3.950	50	40	CHGB	
N#CC1=C(N)Oc2ccccc2[C@@H]1c1ccccc1Cl	7516546	YDYOOZXZVYBQGL-HNNXBMFYSA-N	282.730	3.558	50	40	CHGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C)cc1	500071	WPJSHYITBHDBAH-RVDMUPIBSA-N	292.338	3.549	50	40	CHGB	
[C-]#[N+][C@@H](Cc1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1	104899635	MQTILINEFFNBLZ-QGZVFWFLSA-N	299.395	3.565	50	40	CHGB	
Cc1ccc([C@@H](NC(=O)CCl)c2cccs2)cc1	4206999	UHTADWORDHCHCG-CQSZACIVSA-N	279.792	3.501	50	40	CHGB	
CCOC(=O)/C(C#N)=C(\CC)c1ccc(Cl)cc1	98095793	PJCFONLQVIKGAD-OUKQBFOZSA-N	263.724	3.590	50	40	CHGB	
C/C(=N/NC(=O)c1cc2ccccc2cc1O)C(C)(C)C	12353963	XHGGAOTWQIHSNV-WQRHYEAKSA-N	284.359	3.697	50	40	CHGB	
N#CC(C#N)=Cc1ccccc1OCc1ccccc1F	4510491	XNWUYNHYKUCGCK-UHFFFAOYSA-N	278.286	3.835	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@@H]2C)cc1	6840268	KOEVFEOGNKVALY-BQVPINLBSA-N	282.387	3.597	50	40	CHGB	
O=[N+]([O-])c1c(CBr)ccc2ccccc12	145988072	OGNHBZHFEWBUQV-UHFFFAOYSA-N	266.094	3.643	50	40	CHGB	
O=C(CCl)N(O)c1ccc(/C=C\c2ccccc2)cc1	4995033	BYMYTHNIAUASOH-SREVYHEPSA-N	287.746	3.818	50	40	CHGB	
Cc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)o1	6846575	DCCWMYIKXNBBKU-WQLSENKSSA-N	254.245	3.560	50	40	CHGB	
[C-]#[N+][C@@H](c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	100058536	UIULXLLBHXETDZ-MRXNPFEDSA-N	285.368	3.695	50	40	CHGB	
C=CCOc1ccc(/C=C(\C#N)C(=O)C(C)(C)C)cc1OC	6823201	SZWCPGWPEKPDHP-GXDHUFHOSA-N	299.370	3.782	50	40	CHGB	
CCCCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl	3570652	COKFBNFWWMFCMI-YRNVUSSQSA-N	297.185	3.817	50	40	CHGB	
ClCCCc1nc(-c2ccc(Cl)cc2)no1	4218783	WAQWXSYGLUTHOT-UHFFFAOYSA-N	257.120	3.561	50	40	CHGB	
Fc1cc(C(F)(F)F)ccc1CCBr	96125935	XNHOMASANKJWJJ-UHFFFAOYSA-N	271.051	3.782	50	40	CHGB	
CC(C)CCOc1c(F)cc(C(=O)Cl)cc1F	95739781	DQLKPQKQBHGLEZ-UHFFFAOYSA-N	262.683	3.769	50	40	CHGB	
Clc1ccc(CI)c(Cl)c1	71254628	JASQNLDZUCSGKV-UHFFFAOYSA-N	286.927	3.928	50	40	CHGB	in-vitro
C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C\c1ccccc1Cl	100099991	GTJONIFXFDUNPR-JWAZQOLWSA-N	290.794	3.616	50	40	CHGB	
O=C(NC[C@@H]1C[C@H]2CC[C@H]1C2)[C@@H](Cl)c1ccccc1	245225350	STHHGXBIOQJCIL-MXAVVETBSA-N	277.795	3.519	50	40	CHGB	
CC(C)c1ccsc1C(=O)NNc1ccc(F)cc1	48890506	ANFDKTRCZXLMHE-UHFFFAOYSA-N	278.352	3.768	50	40	CHGB	
Cc1cc(C(=O)NN=C2CCCCCC2)c2ccccc2n1	6188740	GQNXRWLKSGCTDP-UHFFFAOYSA-N	295.386	3.983	50	40	CHGB	
O=C(CCCCl)Nc1ccc(Br)cc1F	6329183	OOKRSQPFEZEOLV-UHFFFAOYSA-N	294.551	3.546	50	40	CHGB	
Cc1cccc(NC(=O)[C@H](Br)C(C)C)c1C	19505232	UDJXCQKCPQCICF-GFCCVEGCSA-N	284.197	3.661	50	40	CHGB	in-vitro
COc1ccc2[nH]cc(C(=O)C(C)(C)CCl)c2c1	199769979	VVXOMSCAYLRDFW-UHFFFAOYSA-N	265.740	3.624	50	40	CHGB	
COc1cccc(C(=O)NN=C2CCCCCCC2)c1	5527439	VWYGAAIHQDPGCD-UHFFFAOYSA-N	274.364	3.525	50	40	CHGB	
CC(/C=C/c1ccco1)=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1	5620975	WKTFRPMWGZSNBM-VTDSOBKBSA-N	294.354	3.589	50	40	CHGB	
Clc1ccc2cccnc2c1CBr	22143751	SLSLEAFNODKCFA-UHFFFAOYSA-N	256.530	3.783	50	40	CHGB	
N#C/C(=C\c1cc(Cl)c2c(c1)OCO2)c1ccccn1	8054345	JAYVDWPUNGUJBX-VZUCSPMQSA-N	284.702	3.528	50	40	CHGB	
CCOc1cc(Br)c(/C=C/C#N)cc1OCC	33739274	VTDAWVCMKKLOOJ-AATRIKPKSA-N	296.164	3.783	50	40	CHGB	
Cc1c(F)cccc1-c1nnc(SCCCCl)n1C	228975817	PHBJDBZRFBKQQF-UHFFFAOYSA-N	299.802	3.651	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)c(C)c1	7160155	VNURFMQVLWAGPB-NTEUORMPSA-N	280.327	3.751	50	40	CHGB	
O=C(Cl)c1cccc2c(Br)cccc12	3882215	ABBNELIHGHZIDT-UHFFFAOYSA-N	269.525	3.981	50	40	CHGB	
C[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/c1cccc(Cl)c1	17022535	DLBHSPFPFOCLNA-QUYNDJIQSA-N	290.794	3.616	50	40	CHGB	
CC(C)CCc1nnc([C@@H](Cl)c2ccccc2)o1	37371041	DFJNEFBNPVNATH-ZDUSSCGKSA-N	264.756	3.986	50	40	CHGB	in-vitro
Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(F)c(F)c2)c1	48251474	KDAZFJAGYAEHEF-JYRVWZFOSA-N	298.292	3.819	50	40	CHGB	
CCN(Cc1cccc(Cl)c1Cl)C(=O)CCl	79420764	XGALHOSXXPMXGV-UHFFFAOYSA-N	280.582	3.581	50	40	CHGB	
Cl[C@@H]1[C@H](Cl)[C@@H]2[C@H]3C=C[C@H](c4ccccc43)[C@@H]12	104279476	JAAZITGSMWHCGF-CLHCLYRXSA-N	251.156	3.898	50	40	CHGB	
N#C/C(=C/c1ccc(F)cc1)Cn1cnc2ccccc21	408691696	MHEQZFNVWXVIKN-ZROIWOOFSA-N	277.302	3.783	50	40	CHGB	
Cc1ccc(S[C@@H](C)C(=O)NN=C2CCCCC2)cc1	409122238	ZIPLYKNVXPHQBG-ZDUSSCGKSA-N	290.432	3.912	50	40	CHGB	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)Cl)o1	6189157	VBNSSVYGFDMJIZ-UHFFFAOYSA-N	265.652	3.542	50	40	CHGB	
CC[C@H](C)C(=O)/C(C#N)=C/c1ccccc1OC(C)C	96402169	GCKTVGSTHLYXBX-LERPTODRSA-N	271.360	3.996	50	40	CHGB	
Cc1ccc(NC(=O)C(C#N)=C2CCC(C)CC2)cc1	5544484	HWXUWTHFYOBOKP-UHFFFAOYSA-N	268.360	3.964	50	40	CHGB	
N#C/C(=C\c1cccc(Cl)c1)C(=O)Nc1ccc(O)cc1	408881938	MOZVNMKJKCSACC-XYOKQWHBSA-N	298.729	3.591	50	40	CHGB	
O=C(CCCCl)c1ccc(Br)s1	36174345	BHJGWPLZRVQDNC-UHFFFAOYSA-N	267.575	3.712	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccccc2)c1C	71369	SXMBSAAVDDEDDZ-LFIBNONCSA-N	276.339	3.849	50	40	CHGB	
CCCSC1=C(C#N)[C@@H](c2ccc(C)s2)CC(=O)N1	4853337	JSPCBVHXNLSZCQ-JTQLQIEISA-N	292.429	3.538	50	40	CHGB	
Cc1ccc(SCC(=O)NN=C2CCCCC2)cc1	8515524	JSRWVWDNRMAVSJ-UHFFFAOYSA-N	276.405	3.523	50	40	CHGB	
O=C(Cl)c1ccc(COc2ccc(Cl)cc2)o1	2730675	GCEJOPHPTJZNNT-UHFFFAOYSA-N	271.099	3.891	50	40	CHGB	
Cn1c(C=C(C#N)C#N)ccc1-c1cccc(Cl)c1	539271	MJPAJTZSWCFZAR-UHFFFAOYSA-N	267.719	3.776	50	40	CHGB	
CC(C)(C)c1ccc(C(=O)NC(C#N)=C(Cl)Cl)cc1	72238733	PDKYTDOXVMKXRP-UHFFFAOYSA-N	297.185	3.884	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)c2ccc3c(c2)OCO3)s1	44028761	IYFZLRSXLPHLOQ-WUXMJOGZSA-N	297.335	3.575	50	40	CHGB	
C/C(=N/NC(=O)c1c[nH]c2ccccc12)[C@H]1C[C@H]2CC[C@@H]1C2	1200341	GOOORYDGQVACNL-UXVSFBAASA-N	295.386	3.710	50	40	CHGB	
CC(=O)N(c1nc(CCl)cs1)c1ccccc1F	2657872	DKBWAVMTAZCTTP-UHFFFAOYSA-N	284.743	3.706	50	40	CHGB	
CCCCCCCCCC(=O)N/N=C\c1ccncc1	104165229	WKXAKHOKWKXJAI-JXAWBTAJSA-N	275.396	3.672	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/[C@H](C)c2ccccc2)c(C)c1	4863634	LVBFNKTWFUMMQR-UZUMKDMXSA-N	280.371	3.823	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C/c3ccc(O)cc3)nc2c1	5530201	MEWBYKRPHKBAOA-UKTHLTGXSA-N	275.311	3.641	50	40	CHGB	
CC(C)[C@@H](Br)C(=O)Nc1ccc(Cl)cc1	4031983	ICWABIIJAXQSKO-SNVBAGLBSA-N	290.588	3.698	50	40	CHGB	
Cc1cccc(NC(=O)C(C#N)=C2CCCCC2)c1	4150910	NPLHFCBJQZGIGE-UHFFFAOYSA-N	254.333	3.718	50	40	CHGB	
N#CC(C#N)=Cc1ccc([C@@H]2C[C@@H]2c2ccccc2)o1	5016966	JMZKNUSHLIIEFS-HZPDHXFCSA-N	260.296	3.981	50	40	CHGB	
C[C@H](Br)c1nc2ccccc2cc1C#N	13284350	FKWNELSKMSNGNH-QMMMGPOBSA-N	261.122	3.562	50	40	CHGB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N\NC(=O)Cc1ccccc1)C2	100408400	SROCZDHTWXKAGL-ANIDXDNHSA-N	284.403	3.548	50	40	CHGB	
Cc1ccc(N/C=C(\C#N)C(=O)Nc2ccccc2)c(C)c1	57413898	JIYAYODAMUOBBV-NTCAYCPXSA-N	291.354	3.762	50	40	CHGB	
Cc1cc2c(cc1/C=C(/C#N)c1cccc(F)c1)OCO2	409389220	APRQKVVIGJUWQF-NSIKDUERSA-N	281.286	3.927	50	40	CHGB	
CC[C@]1(O)CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082399	SVFNAKOUEPXVGB-HNNXBMFYSA-N	264.752	3.618	50	40	CHGB	
CC(C)OC(=O)/C(C#N)=C\c1ccccc1C(F)(F)F	33519679	IWPQPHFKLOKKPO-XFFZJAGNSA-N	283.249	3.564	50	40	CHGB	
N#C/C(=C/c1ccsc1)c1ccc([N+](=O)[O-])cc1	67189516	YHURTFWKIJRYBS-GHXNOFRVSA-N	256.286	3.720	50	40	CHGB	
Cc1cccc(C)c1-c1nnc(SCCCCl)n1C	228925614	SPPPOAAZGUGYNH-UHFFFAOYSA-N	295.839	3.820	50	40	CHGB	
CCc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)cc1	5069765	FPMMXMRXWRHLMY-GXDHUFHOSA-N	280.327	3.696	50	40	CHGB	
CCCCCC[C@@H](Br)C(=O)OC(C)C	1589686	PDEFTYJGARUGKZ-SNVBAGLBSA-N	265.191	3.672	50	40	CHGB	
COc1cc(CBr)ccc1OCC(F)(F)F	36894853	SKJSYPSXSOMSDZ-UHFFFAOYSA-N	299.086	3.531	50	40	CHGB	
C[C@H]1CC[C@@](C)(CI)C1(C)C	217715071	DTXFUVWPWSIREU-WPRPVWTQSA-N	266.166	3.884	50	40	CHGB	
N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	6225102	LXLCJIDJZUEPCE-QPEQYQDCSA-N	295.254	3.567	50	40	CHGB	
N#C/C(=C\c1cccnc1)C(=O)Nc1cccc2ccccc12	6644464	MAYMTFZAHCHBDE-LFIBNONCSA-N	299.333	3.780	50	40	CHGB	
COc1ccccc1/C(O)=C(\C#N)c1nc2ccccc2[nH]1	101746532	YAAAWXHSAYMRPN-VBKFSLOCSA-N	291.310	3.521	50	40	CHGB	
CCc1ccc(NC(=O)/C(C#N)=C\c2ccccc2O)cc1	59433628	WNZGHORDGOBHKE-PTNGSMBKSA-N	292.338	3.500	50	40	CHGB	
O=C(Cl)c1cccc(C(F)(F)F)c1Br	91696119	VNPQUMYYUFREOD-UHFFFAOYSA-N	287.462	3.847	50	40	CHGB	in-vitro
Cc1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)c(C)c1	6047454	REHZRIPIYVLCAD-LFIBNONCSA-N	292.386	3.686	50	40	CHGB	
BrCC[C@@H](Br)c1ccccc1	100068496	RSAHLRQANLPURU-SECBINFHSA-N	277.987	3.908	50	40	CHGB	
Fc1cc(Br)cc(CBr)c1F	2539991	XTJJKFPJSVLAMK-UHFFFAOYSA-N	285.913	3.622	50	40	CHGB	
COc1cc(/C=C/C#N)ccc1OCc1ccccc1	6627955	GXRCFOTZQQLGAX-VMPITWQZSA-N	265.312	3.811	50	40	CHGB	
O=C(CCl)N(Cc1cccc(Cl)c1Cl)C1CC1	79420801	JKVMQWGAGSSETK-UHFFFAOYSA-N	292.593	3.723	50	40	CHGB	
N#C/C(=C/c1ccccc1F)C(=O)Nc1ccccc1F	198587822	BIZBUFPNHSPLHM-XFXZXTDPSA-N	284.265	3.510	50	40	CHGB	
Fc1cccc(F)c1[C@H](Br)C(F)(F)F	146592484	VJGQOGMJMHWYMI-ZETCQYMHSA-N	275.014	3.963	50	40	CHGB	
CCOC(=O)[C@H](Cc1cccc2ccccc12)SC#N	2905505	CPNRYWHWJNAUDS-HNNXBMFYSA-N	285.368	3.528	50	40	CHGB	
Cc1ccccc1NC(=O)/C(C#N)=C/c1ccsc1	447682	ZLXKFWKNGJTPKF-MDWZMJQESA-N	268.341	3.602	50	40	CHGB	
FC(F)(F)COc1cccc(CBr)c1	36379836	NCRZHMNFZDUFGB-UHFFFAOYSA-N	269.060	3.523	50	40	CHGB	in-vitro
Cc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1C	40139592	RCRYGFXHODLROC-LFIBNONCSA-N	282.387	3.659	50	40	CHGB	
C/C(=N\NC(=O)OC(C)(C)C)c1cc2ccccc2o1	6674830	SUTGRMQIEXRYPD-MHWRWJLKSA-N	274.320	3.682	50	40	CHGB	
CCCCCCCCNC(=O)/C(C#N)=C\c1ccco1	105407000	YYCXQUHTSCNNHQ-OWBHPGMISA-N	274.364	3.663	50	40	CHGB	
Cc1ccc(CO[C@H](CCl)CBr)cc1	110748225	XBOMZMKAUWTGGJ-NSHDSACASA-N	277.589	3.514	50	40	CHGB	
CC(C)(CCl)C(=O)c1ccc(Br)s1	306968600	HXIYJUAIEBZULV-UHFFFAOYSA-N	281.602	3.958	50	40	CHGB	
C/C(=N/NC(=O)CCc1ccccc1)c1cc(C)ccc1C	408592129	XRSYMUMYKXJHDE-SILNSSARSA-N	294.398	3.776	50	40	CHGB	
Cc1ccc([S@](=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2Cl)cc1	197190817	DGKCHUVGSCHSNA-VGIVHPTCSA-N	268.809	3.509	50	40	CHGB	
O=C(CCl)N(O)c1ccc(/C=C/c2ccccc2)cc1	1703976	BYMYTHNIAUASOH-VOTSOKGWSA-N	287.746	3.818	50	40	CHGB	
COc1cc(/C=C(\C#N)c2ccccn2)cc(Cl)c1O	5128582	OFKYWLSIIJKBBH-IZZDOVSWSA-N	286.718	3.513	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1cccc(C)c1	6296449	AACQGPALHLAWFZ-TZGKDVFTSA-N	292.382	3.639	50	40	CHGB	
O=C(CCCCBr)c1cc(F)ccc1F	308777403	AXUGXSXPXAHTLN-UHFFFAOYSA-N	277.108	3.713	50	40	CHGB	
Cc1nn(Cc2ccc(Cl)cc2)c(C)c1N=C=S	2536603	MQKFNBNLDYTSOD-UHFFFAOYSA-N	277.780	3.936	50	40	CHGB	
CC(C)(C)c1n[nH]cc1/C=C(\C#N)C(=O)c1ccc(F)cc1	63278014	RPLYSUQLKUBMAF-XYOKQWHBSA-N	297.333	3.636	50	40	CHGB	
COc1ccccc1NC(=O)/C(C#N)=C/c1cccc(C)c1	3570579	UYQGRNQQNKCALE-RVDMUPIBSA-N	292.338	3.549	50	40	CHGB	
CCCC[C@@H](I)CC(F)(F)F	2557128	RVZKLBTZKWTBRD-ZCFIWIBFSA-N	280.071	3.933	50	40	CHGB	
CC(C)OC(=O)c1ccc(-c2ccc(C(=O)Cl)o2)cc1	8729548	QGVYPEOMCJMMPK-UHFFFAOYSA-N	292.718	3.891	50	40	CHGB	
CC(C)OC(=O)c1cccc(-c2ccc(C(=O)Cl)o2)c1	8729570	XEOVCSUEMLDEBO-UHFFFAOYSA-N	292.718	3.891	50	40	CHGB	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccccc1	53907	WWCOVEKFRJZIDP-GXDHUFHOSA-N	250.257	3.659	50	40	CHGB	
N#C[C@@H](Br)Cc1cc(Cl)ccc1Cl	567986	HIWOHQDDVPKLAJ-ZETCQYMHSA-N	278.964	3.823	50	40	CHGB	
O=C(NNc1ccc(F)cc1)c1sccc1C1CC1	49376420	CRXFQYDQCRPFJB-UHFFFAOYSA-N	276.336	3.522	50	40	CHGB	
C/C(=N\NC(=O)C1CCCCC1)c1ccccc1Cl	15938596	SJSNEJFPMYTXOK-GZTJUZNOSA-N	278.783	3.761	50	40	CHGB	
C[C@H](Cl)C(=O)c1cc(F)cc(C(F)(F)F)c1	309148486	CYBIBNHTRUZGHU-YFKPBYRVSA-N	254.610	3.655	50	40	CHGB	
CC(=O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1	409011846	IXLFIUWFEJUPGI-APSNUPSMSA-N	297.141	3.723	50	40	CHGB	
O=C(CCCC[C@H]1CCSS1)Nc1ccccn1	41975348	QGEOEWTWDASAPR-NSHDSACASA-N	282.434	3.734	50	40	CHGB	biogenic
O=C(CCl)N(CC1CC1)c1cccc2ccccc12	199758256	APLOJQCGTFQOOE-UHFFFAOYSA-N	273.763	3.822	50	40	CHGB	
O=c1oc(-c2ccccc2CCl)nc2ccccc12	1573519	LQBWLOHHYCAHKZ-UHFFFAOYSA-N	271.703	3.594	50	40	CHGB	
Cc1ccccc1S(=O)(=O)C[C@@H](Cl)c1ccccc1	1725458	OLHVKODQNGIURW-CQSZACIVSA-N	294.803	3.749	50	40	CHGB	
CCCCCCCCCC(=O)N/N=C\c1ccccc1O	101481412	MNLRFEJBPGQQGD-JXAWBTAJSA-N	290.407	3.983	50	40	CHGB	
FC(F)(F)C([C@H](Cl)Br)C(F)(F)F	100036693	RIFWFSWIBVTEME-REOHCLBHSA-N	279.405	3.687	50	40	CHGB	
CC1=CC(=C(C#N)C#N)C=C(C)N1c1cccc(F)c1	3179824	ZTLSNVAFXQQVAS-UHFFFAOYSA-N	265.291	3.797	50	40	CHGB	
N#C/C=C/N(CCc1ccccc1)CCc1ccccc1	3315762	DSVSDNPDJPBALB-VIZOYTHASA-N	276.383	3.811	50	40	CHGB	
O=C(NCc1ccccc1Cl)[C@@H](Cl)c1ccccc1	5901537	DQFHIRRXIYQTPA-AWEZNQCLSA-N	294.181	3.936	50	40	CHGB	
C[C@H]1CCCC/C1=N/NC(=O)c1ccc2ccccc2c1O	102333635	LABRHCBVRPBBGO-GQDWROFLSA-N	296.370	3.841	50	40	CHGB	
CCc1ccc(NC(=O)/C(C#N)=C/c2cccs2)cc1	5069750	RHSWNQKCGNXWGS-JLHYYAGUSA-N	282.368	3.856	50	40	CHGB	
N#C/C(=C\c1ccccc1F)c1ccc([N+](=O)[O-])cc1	1977552	BAVFZIJUBWSEEO-UKTHLTGXSA-N	268.247	3.798	50	40	CHGB	
CC(=O)c1cccc(NC(=O)[C@@H](Cl)c2ccccc2)c1	3276845	XFABMDZCLFWKQA-HNNXBMFYSA-N	287.746	3.808	50	40	CHGB	
Cc1ccc(C(=O)N/N=C2\CCC[C@@H](C)C2)c(C)c1	6046580	WTPFBQYYNDEFAC-HKOCCSETSA-N	258.365	3.599	50	40	CHGB	
CC(C)COc1cc(Cl)c(C(=O)Cl)cc1[N+](=O)[O-]	225726628	OEPXLDJOECUYMO-UHFFFAOYSA-N	292.118	3.662	50	40	CHGB	
C/C(=N/NC(=O)c1c[nH]c2ccccc12)[C@H]1C[C@H]2CC[C@H]1C2	107547590	GOOORYDGQVACNL-ZCIAWGOOSA-N	295.386	3.710	50	40	CHGB	
CC/C(=N\NC(=O)c1csc(C)c1C)c1cccs1	13111486	HLKCANDTKGSSFD-NTCAYCPXSA-N	292.429	3.971	50	40	CHGB	
O=C(NN=C1CCCC1)C(c1ccccc1)c1ccccc1	585512	MSISWRLUTGRXHG-UHFFFAOYSA-N	292.382	3.865	50	40	CHGB	
CCS/C(C#N)=C(\OC)c1ccccc1Cl	1574046	QOWVVFLDGFOZBM-QXMHVHEDSA-N	253.754	3.932	50	40	CHGB	
C[C@@H](Br)C(=O)c1ccc(C(C)(C)C)cc1	36903467	ZMBLZOBFRDFUGI-SECBINFHSA-N	269.182	3.950	50	40	CHGB	
COc1cccc(/C=C(/C#N)c2ccccc2)c1OC	33708902	ZMBHVSJDRORNSL-PTNGSMBKSA-N	265.312	3.768	50	40	CHGB	
O=NN(CCCl)C(=O)Oc1ccc2ccccc2c1	4536290	UCMCUIVFESZRLU-UHFFFAOYSA-N	278.695	3.561	50	40	CHGB	
COc1ccc(NC(=O)/C(C#N)=C\c2ccccc2C)cc1	3617467	VLFOARZRJQFXIE-PTNGSMBKSA-N	292.338	3.549	50	40	CHGB	
Cc1ccccc1S(=O)(=O)C[C@H](Cl)c1ccccc1	3181976	OLHVKODQNGIURW-AWEZNQCLSA-N	294.803	3.749	50	40	CHGB	
C[C@@H](Br)Cc1cccc(Br)c1	62168838	JMZJZQSKBJTMFX-SSDOTTSWSA-N	277.987	3.775	50	40	CHGB	
N#Cc1ccc(C(Cl)c2ccc(C#N)cc2)cc1	21999727	GMPXGIUUGTZYAZ-UHFFFAOYSA-N	252.704	3.758	50	40	CHGB	
BrCc1ccsc1CBr	115066117	ASIKGKZQDISUEP-UHFFFAOYSA-N	269.989	3.538	50	40	CHGB	
Cc1ccc(/C(C#N)=C/c2ccccc2OCC(=O)O)cc1	408581122	UVUKGRHVABUFLO-MHWRWJLKSA-N	293.322	3.523	50	40	CHGB	
N#C/C(=C\c1ccccc1)C(=O)Nc1ccccc1Cl	134964	RSUDQNHWTSDHLP-JLHYYAGUSA-N	282.730	3.886	50	40	CHGB	
N#C/C(=C\C=C\c1ccccc1)C(=O)NC1CCCCC1	13546732	ZRJNSSLEISOTLH-RWZRJOGJSA-N	280.371	3.599	50	40	CHGB	
N#CC(C(=O)c1cccc(Cl)c1)=C1Nc2ccccc2N1	11617253	XWLVHHMADQKJJH-UHFFFAOYSA-N	295.729	3.795	50	40	CHGB	
CC1CCC(=NNC(=O)c2ccccc2-n2cccc2)CC1	7889903	YNUYLOSMZWGDHJ-UHFFFAOYSA-N	295.386	3.773	50	40	CHGB	
O=C(NN=C1CCCCCCC1)C1CCCCC1	5612833	GZGFMJFNFIVCBN-UHFFFAOYSA-N	250.386	3.783	50	40	CHGB	
CCCCOc1ccc(-c2nnc(CCl)o2)cc1	19504460	IBYSEZLPMYLUFR-UHFFFAOYSA-N	266.728	3.654	50	40	CHGB	in-vitro
Cc1ccc(C)c(CC(=O)N/N=C/C=C/c2ccccc2)c1	409366271	TWCBUEMNIRHPIU-XCHVBMRISA-N	292.382	3.661	50	40	CHGB	
Cc1cc(F)cc(C(=O)CCCCBr)c1	382708804	WCWOMMQYJBPUFO-UHFFFAOYSA-N	273.145	3.882	50	40	CHGB	
CCOc1ccc(C)cc1CN(CCCl)CCCl	59784820	LOSLFXCWOLIZPX-UHFFFAOYSA-N	290.234	3.673	50	40	CHGB	
CCCOc1ccccc1/C=N/NC(=O)c1ccccc1C	9201648	MUZPCWXZRUKDIY-CPNJWEJPSA-N	296.370	3.548	50	40	CHGB	
O=C(CCCC[C@H]1CCSS1)NCCc1ccco1	78473771	PXRRPAUSRPFKCD-ZDUSSCGKSA-N	299.461	3.652	50	40	CHGB	biogenic
CCOc1cccc(/C=C(\C#N)C(=O)Nc2ccccc2)c1	44022384	MDWDZWCQCNYQDS-RVDMUPIBSA-N	292.338	3.631	50	40	CHGB	
N#C/C(=C/c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1	1977609	OYWYZYPLMDVSRO-LCYFTJDESA-N	295.254	3.567	50	40	CHGB	
Cc1ccc(C(=O)N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)cc1	103421739	YMFQISXZWZJTLS-ANIDXDNHSA-N	284.403	3.927	50	40	CHGB	
Cc1ccc(/C=C/C(=O)N/N=C/c2ccccc2Cl)cc1	409062176	PBBMPUSGHOWGCH-OFAWCBBISA-N	298.773	3.812	50	40	CHGB	
N#C/C(=C/c1ccc(O)c(O)c1)c1ccc(Cl)cc1	195750694	AVEAJLIUFNKMPU-GHXNOFRVSA-N	271.703	3.815	50	40	CHGB	
CC(C)N(Nc1ccccc1)C(=O)OC(C)(C)C	36533222	VDAJIHNXBJETLE-UHFFFAOYSA-N	250.342	3.659	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)NCc2cccc(C)c2)cc1	26887042	ZJFIVFPBCMLYHK-WOJGMQOQSA-N	290.366	3.527	50	40	CHGB	
COc1ccc(F)cc1C(=O)[C@H](Cl)c1ccccc1	575357592	NHTGOYNNMQJSDT-CQSZACIVSA-N	278.710	3.997	50	40	CHGB	
CCC1CCC(=NNC(=O)c2ccc(F)cc2)CC1	5455780	QSKWEQGBXOWDIT-UHFFFAOYSA-N	262.328	3.512	50	40	CHGB	
COc1ccc(OC)c(/C=C(/C#N)c2cccc(F)c2)c1	409389043	AFGDOGOMOCXFOV-ZSOIEALJSA-N	283.302	3.907	50	40	CHGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C/[C@H]2CC=CCC2)cc1	44859842	QIPZZIYIRKUVJV-LUYJPIOASA-N	287.384	3.533	50	40	CHGB	
N#Cc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	575361937	RYFUGKLEEODSGC-AWEZNQCLSA-N	255.704	3.721	50	40	CHGB	
Nc1ccc2c(c1)c1ccccc1n2CCBr	1857775474	PJEQKDDWQSRRAG-UHFFFAOYSA-N	289.176	3.772	50	40	CHGB	
O=C(Cc1ccccc1)[C@@H](Br)c1ccccc1	19843052	ZGNUMHGLTDTBRI-HNNXBMFYSA-N	289.172	3.934	50	40	CHGB	
CCCCc1ccc2nc(NC(=O)CCl)sc2c1	20131809	XFGZXIXXPFYCPJ-UHFFFAOYSA-N	282.796	3.816	50	40	CHGB	
CCCCCCCC[C@@H](CCl)O[n+]1ccccc1	3074599	AXSCICONGBKOLS-HNNXBMFYSA-N	270.824	3.761	50	40	CHGB	
Cc1[nH]c2ccc(C(=O)NN(C)c3ccccc3)cc2c1C	10737472	JLJKBWWSWJFBCE-UHFFFAOYSA-N	293.370	3.566	50	40	CHGB	
C[C@H](Br)C(=O)c1ccc(C(F)(F)F)cc1	38816389	NFXCMWCJLDRJIM-LURJTMIESA-N	281.071	3.672	50	40	CHGB	
CCCCC(=O)N/N=C\c1ccc(Cl)cc1Cl	31670238	FCHFCARNUBZEIK-NVNXTCNLSA-N	273.163	3.634	50	40	CHGB	
O=C(N/N=C1/C[C@H]2C=CC[C@@H]12)c1ccc(Cl)c(Cl)c1	4150438	BWEMBXIILURQFA-MKZWALLGSA-N	295.169	3.675	50	40	CHGB	
O=C(CCCCCl)c1cccc(OC(F)F)c1	575361091	QLGFHHZXQRKCEY-UHFFFAOYSA-N	262.683	3.880	50	40	CHGB	
Cc1cc2cc(C=C(C#N)C#N)c(Cl)nc2cc1C	3175458	LLFRPPQLQABWDF-UHFFFAOYSA-N	267.719	3.936	50	40	CHGB	
CC[C@@H](C)NC(=O)/C(C#N)=C/c1cccc(Cl)c1Cl	408804080	VMUIBTXRULCDIW-MXFUOJGSSA-N	297.185	3.815	50	40	CHGB	
CN(c1ccc(C(=O)Cl)cc1[N+](=O)[O-])C1CCCCC1	218717650	CDRIADRZQOXDPU-UHFFFAOYSA-N	296.754	3.743	50	40	CHGB	
O=C(Cl)c1cc(-c2ccco2)nc2ccccc12	36644360	CTLNLWGWMZGQMI-UHFFFAOYSA-N	257.676	3.874	50	40	CHGB	
CC(C)c1ccc(C(=O)Cl)cc1Br	218716665	XJBXHNFHBMWXSA-UHFFFAOYSA-N	261.546	3.952	50	40	CHGB	
S=C=NCc1ccc(Cl)cc1Br	1776010998	OUVMJZZGVYBRIQ-UHFFFAOYSA-N	262.559	3.705	50	40	CHGB	
CCS/C(C#N)=C(/OC)c1ccccc1Cl	1574045	QOWVVFLDGFOZBM-VAWYXSNFSA-N	253.754	3.932	50	40	CHGB	
Cc1ccc(/C=C/C(=O)N/N=C/c2ccc(Cl)cc2)cc1	409062250	QRWOTKZCQBCDEO-GGNBMFIYSA-N	298.773	3.812	50	40	CHGB	
C=C/C(=C\C=C(\C#N)C(=O)OCC)N(C)c1ccccc1C	35188500	DJEHSNSIAJTMRF-UKVBVZPVSA-N	296.370	3.514	50	40	CHGB	
O=[N+]([O-])c1ccc(CBr)cc1C(F)(F)F	238566571	AZGMCRXEWYQCIZ-UHFFFAOYSA-N	284.031	3.509	50	40	CHGB	
N#C/C(=C\C=C\c1ccco1)C(=O)Nc1ccc(F)cc1	6221976	SZLWKMIYTZFOAG-BPXMHNPASA-N	282.274	3.521	50	40	CHGB	
C/C(=N\NC(=O)c1ccncc1)c1ccc(C(C)(C)C)cc1	21540878	NLZKYTHQBJIFFO-DEDYPNTBSA-N	295.386	3.533	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1ccc(OC(F)(F)F)cc1	575359087	PWGAEPGHDPKJTQ-SECBINFHSA-N	266.646	3.785	50	40	CHGB	
O=C(Cc1ccccc1)[C@H](Br)c1ccccc1	19843051	ZGNUMHGLTDTBRI-OAHLLOKOSA-N	289.172	3.934	50	40	CHGB	
N#C/C(=C/c1ccc(C(=O)O)cc1)c1cccc(F)c1	409393016	OQTAVQZCHKIEDJ-ZSOIEALJSA-N	267.259	3.588	50	40	CHGB	
CCN(CC)c1ccc(C(=O)N/N=C/[C@H]2CC=CCC2)cc1	4882001	HQKBANAVZGSQQU-FHHIAAGZSA-N	299.418	3.605	50	40	CHGB	
Cc1ccc2nc(/C(C#N)=C\c3ccc(C#N)cc3)[nH]c2c1	33738310	YVMUVDJOLAUNIX-DHDCSXOGSA-N	284.322	3.807	50	40	CHGB	
O=CC(=C\c1cccs1)/C(C=O)=C\c1cccs1	5496176	RWIVBSCVLONITD-NTLHZVPKSA-N	274.366	3.674	50	40	CHGB	
CC(=O)Nc1cc(-c2ccccc2)sc1SC#N	545806	MTVWJMUBDSQFDF-UHFFFAOYSA-N	274.370	3.947	50	40	CHGB	
N#C/C(=C\Nc1ccccn1)c1nc2ccccc2s1	12636968	KSWVYJCADULTTN-ZHACJKMWSA-N	278.340	3.668	50	40	CHGB	
C/C(=N\NC(=O)C1CCCC1)c1ccc(C(C)C)cc1	15934551	FDZSWXGMEZDTBK-QGOAFFKASA-N	272.392	3.840	50	40	CHGB	
C[C@@H]1CC[C@@](C)(C(=O)NNc2ccccc2)C1(C)C	3845593	UUKMSWFSIKIPMD-WBMJQRKESA-N	260.381	3.592	50	40	CHGB	biogenic
Cc1ccc(C(=O)N/N=C2\CCC[C@H](C)C2)c(C)c1	6046578	WTPFBQYYNDEFAC-QRAHRUOTSA-N	258.365	3.599	50	40	CHGB	
O=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@H](Cl)c1ccccc1	100986351	STHHGXBIOQJCIL-REBRKWNGSA-N	277.795	3.519	50	40	CHGB	
Cc1[nH]c2ccccc2c1/C=C(\C#N)c1ccccn1	9322127	PKWRKUMHLSECID-JLHYYAGUSA-N	259.312	3.936	50	40	CHGB	
CC(C)(C)[Si](C)(C)Oc1cc(C=O)cc(C=O)c1	953106388	ILJMJUMYZGUEJD-UHFFFAOYSA-N	264.397	3.696	50	40	CHGB	
N#CSCc1ccc(CSC#N)c(Br)c1	1606892	YLTXKLIMTZRPRT-UHFFFAOYSA-N	299.218	3.878	50	40	CHGB	
N#C/C(=C/c1ccc(-c2cccc(Cl)c2)o1)C(=O)O	503568	KFMUVFRRFPNALE-YFHOEESVSA-N	273.675	3.592	50	40	CHGB	
CC(C)[C@H](Br)c1ccc([C@@H](C)C(=O)O)cc1	22053300	JMYFDQVXABRDFF-SKDRFNHKSA-N	285.181	3.967	50	40	CHGB	in-vitro
CC[C@@H](C)NC(=O)CCCC[C@H]1CCSS1	61468210	DHZXQXLXPLVRPC-MNOVXSKESA-N	261.456	3.615	50	40	CHGB	
O=C(Nc1ccc(F)cc1)c1ccc(CCl)cc1	37342752	NOKGYYPTMXLMHG-UHFFFAOYSA-N	263.699	3.817	50	40	CHGB	
O=C(NN=C1CCCCC1)c1cccc2ccccc12	5704994	BEHXSRYJAOADCV-UHFFFAOYSA-N	266.344	3.890	50	40	CHGB	
N#CC(C#N)=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	306780	VBDQQIIMYLRQDY-UHFFFAOYSA-N	299.673	3.939	50	40	CHGB	
Cc1ccc(C(=O)N/N=C\c2cccc3ccccc23)o1	33575009	RXGOUMDJFYFEKS-WQRHYEAKSA-N	278.311	3.505	50	40	CHGB	
ICc1cccc2ccccc12	71254654	XQXNMQAQDHEQSB-UHFFFAOYSA-N	268.097	3.775	50	40	CHGB	
CCOC(=O)/C(C#N)=C(\C)c1ccc2ccccc2c1	1612465	WALZSBZJMAJECZ-FOWTUZBSSA-N	265.312	3.700	50	40	CHGB	
Cc1cccc(P(=O)(c2ccccc2)c2ccccc2)c1	104151881	JPOGITLPCPOLER-UHFFFAOYSA-N	292.318	3.634	50	40	CHGB	
N#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1cccc(F)c1	409391769	JRGLZUBJHMQCNQ-SDQBBNPISA-N	284.246	3.504	50	40	CHGB	
COc1ccc2c(c1)N(C(=O)[C@@H](C)Cl)C(C)(C)C[C@H]2C	223236760	UMTAAISKUSOGQB-GHMZBOCLSA-N	295.810	3.941	50	40	CHGB	
COc1ccc(F)cc1C#CC(C)(C)O[Si](C)(C)C	575180714	CZCCZJIZTIFQTG-UHFFFAOYSA-N	280.415	3.816	50	40	CHGB	
Fc1ccc2[nH]cc(CCCBr)c2c1	77596670	ZJNJOXXOZZFKCS-UHFFFAOYSA-N	256.118	3.635	50	40	CHGB	
CCC(=O)N[C@@H](Sc1ccc(C)cc1)C(Cl)Cl	98049001	PFZCVIMCQUMEQT-LBPRGKRZSA-N	292.231	3.743	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2nc(C)cs2)cc1F	8200278	OBVZWFFVIYBPMF-VZUCSPMQSA-N	274.320	3.663	50	40	CHGB	
O=C(CCl)Nc1ccc(OCCCC(F)(F)F)cc1	96508987	NHUNVBMCGQOZQP-UHFFFAOYSA-N	295.688	3.585	50	40	CHGB	
O=C(Cl)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	6220305	BQTYBZIOLAXUSL-UHFFFAOYSA-N	286.070	3.887	50	40	CHGB	
O=C(N/N=C/C=C/c1ccccc1)[C@@H]1C[C@@H]1c1ccccc1	4186763	VVVFAJGBMPGWSB-VFQVSZADSA-N	290.366	3.606	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C/CCC1CCCCC1	6186783	MAAAALGSEHGJPV-RVDMUPIBSA-N	254.374	3.857	50	40	CHGB	
COc1c(F)cccc1C(=O)[C@@H](Cl)c1ccccc1	575358895	IINYNGJLGKFKMH-ZDUSSCGKSA-N	278.710	3.997	50	40	CHGB	
C[C@@H]1C/C(=N\NC(=O)c2cccs2)CC(C)(C)C1	13140046	QLWRQWMJVNVGOM-YMQUWAGYSA-N	264.394	3.680	50	40	CHGB	
CCSC(SCC)=C(C#N)NC(=O)c1ccccc1	26841268	ZSVOKEFTKQELRT-UHFFFAOYSA-N	292.429	3.615	50	40	CHGB	
CCCCCOc1c(F)cc(C(=O)Cl)cc1F	95739783	QALAQHLEDPVFQC-UHFFFAOYSA-N	262.683	3.913	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C/c1ccc(Cl)c(Cl)c1	3574690	NBFKZNXSADDTSY-VIZOYTHASA-N	289.162	3.852	50	40	CHGB	
N#CC(C#N)=Cc1ccc(OCc2cccc(F)c2)cc1	49889911	ZSTBHZOSJJIRBC-UHFFFAOYSA-N	278.286	3.835	50	40	CHGB	
O=C(Cl)c1ccccc1C(=O)c1ccc(Cl)cc1	39203089	WUSKUMDOLSBRHW-UHFFFAOYSA-N	279.122	3.950	50	40	CHGB	
CCCCCCCCC(=O)N/N=C(\C)c1ccc(N)cc1	97965562	CACDXGDDQXUOMK-XMHGGMMESA-N	289.423	3.860	50	40	CHGB	
Cc1ccc(/C(=C/C=C(C#N)C#N)N2CCCCC2)cc1	16291445	AEMZSMQMLIIIAY-ZDLGFXPLSA-N	277.371	3.795	50	40	CHGB	
N#C/C(=C/c1ccc(Cl)s1)C(=O)NC1CCCCC1	16430744	LYBQWQSRCBVRIA-NTMALXAHSA-N	294.807	3.757	50	40	CHGB	
Nc1ccc2c(c1)[C@H](Br)c1ccccc1-2	1681528	MTSJZQGUMQXBOS-CYBMUJFWSA-N	260.134	3.734	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccccc2C)cc1	59484061	WYWUSMJFHOPZCM-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
N#CC(C#N)=Cc1ccc([C@@H]2C[C@H]2c2ccccc2)o1	5016963	JMZKNUSHLIIEFS-JKSUJKDBSA-N	260.296	3.981	50	40	CHGB	
Clc1cc(CBr)c2ncccc2c1	20283500	IVSVEUFMSNAINT-UHFFFAOYSA-N	256.530	3.783	50	40	CHGB	
Cc1cccc(Br)c1CBr	98181362	IBNHZINTTYTGJB-UHFFFAOYSA-N	263.960	3.652	50	40	CHGB	
C[C@H](/C=N/NC(=O)c1ccccc1Cl)c1ccccc1	4018459	OTJPMLNQKAPRFC-MBNTZHJCSA-N	286.762	3.859	50	40	CHGB	
Cc1ccc([S@](=O)[C@@H]2[C@@H](Cl)[C@H]3CC[C@@H]2C3)cc1	4685937	DGKCHUVGSCHSNA-AWRDBPELSA-N	268.809	3.509	50	40	CHGB	
Cc1ccc(C(C)C)cc1OCCOCCCl	1597126	NMTNRIGJALFQNR-UHFFFAOYSA-N	256.773	3.753	50	40	CHGB	
CC/C(=N\NC(=O)c1ccccc1C)c1ccccc1	12403617	SHAUVPCCJOXEKC-FBMGVBCBSA-N	266.344	3.539	50	40	CHGB	
COc1cccc(/C=C(\C#N)C(=O)c2ccsc2)c1OC	44028112	FQFKIVYPBIWXDF-MDWZMJQESA-N	299.351	3.555	50	40	CHGB	
CC[C@H](Cl)C(=O)c1cc(Br)cs1	307662067	XEQPYKJVDWPNGN-LURJTMIESA-N	267.575	3.711	50	40	CHGB	
CCCCCC/C=N/NC(=O)c1ccc([N+](=O)[O-])c(C)c1	97941778	XAFDBGQRCASMAD-MHWRWJLKSA-N	291.351	3.589	50	40	CHGB	
O=C(N/N=C/c1ccc2ccccc2c1)C1[C@H]2CCCC[C@@H]12	18169638	PEJCEQQOXZKVLJ-BFXBQAKHSA-N	292.382	3.726	50	40	CHGB	
Cn1c(/C(C#N)=C\c2ccc(F)cc2)nc2ccccc21	33377449	GKUGNGNRLZPHOB-RAXLEYEMSA-N	277.302	3.777	50	40	CHGB	
CCOC(=O)c1ccc(-c2ccc(C=C(C#N)C#N)o2)cc1	278936	ROJMHLNYPIJHLW-UHFFFAOYSA-N	292.294	3.554	50	40	CHGB	
CC(C)(C)CC[C@H](Br)CBr	1680004	OQQKVRWWYQVNIQ-ZETCQYMHSA-N	272.024	3.971	50	40	CHGB	
CC(C)(C)C1CCC(=NNC(=O)c2ccco2)CC1	355698	AKSSLUXCSVHFQG-UHFFFAOYSA-N	262.353	3.602	50	40	CHGB	
C/C(=N/NC(=O)c1c[nH]c2ccccc12)[C@@H]1C[C@@H]2CC[C@@H]1C2	101155953	GOOORYDGQVACNL-SBGQKYSLSA-N	295.386	3.710	50	40	CHGB	
N#C/C(=C\Nc1ccccc1Cl)C(=O)Nc1ccccc1	57413999	OHKGLNOUSFILRL-VAWYXSNFSA-N	297.745	3.798	50	40	CHGB	
Cc1cc(C)c2c(CC(=O)NNc3ccccc3)coc2c1	39892687	LAEKRANPEOFBNT-UHFFFAOYSA-N	294.354	3.735	50	40	CHGB	
N#C/C(=C\[C@H]1CC=CCC1)c1nc(O)c2ccccc2n1	140761	ORBSWSYAZWVCCK-CVCOIXHCSA-N	277.327	3.599	50	40	CHGB	
N#C/C(=C\c1c(Cl)cccc1Cl)C(=O)N1CCCC1	143889	PDKSVSTYDMOEBS-CSKARUKUSA-N	295.169	3.523	50	40	CHGB	
COc1ccc(/C(C#N)=C/c2ccc(OC)cc2OC)cc1	5661308	WCVGMWURJOYPCR-XNTDXEJSSA-N	295.338	3.777	50	40	CHGB	
Cc1cccc(/C=C(/C#N)C(=O)Nc2ccccc2)c1	59116738	RLUYUEGGLVELJC-PTNGSMBKSA-N	262.312	3.541	50	40	CHGB	
O=C(N/N=C\c1cccc2ccccc12)c1ccc(F)cc1	4481804	OJVRYZFTNMIGRQ-NDENLUEZSA-N	292.313	3.743	50	40	CHGB	
CC(C)Oc1cccc(NC(=O)/C(C#N)=C\c2ccco2)c1	408784269	AHCTUTXVRPZMMR-LCYFTJDESA-N	296.326	3.612	50	40	CHGB	
COc1ccc(C(=O)CCCCCBr)cc1	39083752	XNUYJWLMHTZQQW-UHFFFAOYSA-N	285.181	3.833	50	40	CHGB	
COc1ccc2ccc(CBr)cc2c1	96024947	OUUFWZKNTSSFAO-UHFFFAOYSA-N	251.123	3.743	50	40	CHGB	
O=C(CCCCCl)c1ccccc1OC(F)F	575361260	VYICZNGPRRPPMU-UHFFFAOYSA-N	262.683	3.880	50	40	CHGB	
COc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)s2)cc1	5070491	GIGBLAMKUIQHQL-FMIVXFBMSA-N	298.367	3.611	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1C)c1cc(C)ccc1C	13586165	AQSGBLUQNLGSSE-XDJHFCHBSA-N	280.371	3.766	50	40	CHGB	
CN(CCCl)C[C@H](Cl)c1ccc(Cl)cc1	1690695	MJORWZYKIFWYET-NSHDSACASA-N	266.599	3.791	50	40	CHGB	
COC(=O)c1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1	408579567	HXUGDDCTNRNODQ-GZTJUZNOSA-N	277.323	3.846	50	40	CHGB	
COc1ccc2cc(/C=C(\C#N)C(=O)C(C)C)ccc2c1	40139978	UQDYQZCZMHEPRI-CXUHLZMHSA-N	279.339	3.980	50	40	CHGB	
ClCCN1[C@@H](CCl)CC[C@@H]1c1ccccc1	5706368	IPKFIGWPLYFVQO-CHWSQXEVSA-N	258.192	3.670	50	40	CHGB	
CCCCC(F)(F)C(=O)OC(=O)C(F)(F)CCCC	885164219	UUTXYZCJZGUSNK-UHFFFAOYSA-N	286.265	3.707	50	40	CHGB	
Fc1c(CBr)cccc1CBr	2584334	LFPRPXHVBUBKOS-UHFFFAOYSA-N	281.950	3.616	50	40	CHGB	
COc1ccc2nc(/C(C#N)=C\c3cccs3)[nH]c2c1	409393224	VZIQGSKUPLHRTO-YFHOEESVSA-N	281.340	3.697	50	40	CHGB	
Cc1cc(Cl)ccc1NC(=O)/C(C#N)=C/c1ccco1	408800598	QAWLIZZGLYBMGN-DHZHZOJOSA-N	286.718	3.787	50	40	CHGB	
N#CC(C(=O)Nc1cccc(Cl)c1)=C1CCCC1	16990083	CKBFFZHZTAUJNK-UHFFFAOYSA-N	260.724	3.673	50	40	CHGB	
CCC/C(=N\NC(=O)c1cccc(C)c1)c1ccccc1	4393992	OTOKWNQSIOXSNC-HTXNQAPBSA-N	280.371	3.929	50	40	CHGB	
Cc1cc2nc(/C(C#N)=C/c3ccc[nH]3)[nH]c2cc1C	76541016	YMBIEGYKQRQUBX-XYOKQWHBSA-N	262.316	3.572	50	40	CHGB	
CCO[P@](=O)(CCl)NC12CC3CC(CC(C3)C1)C2	5840471	SMGCLKZZOGJLIU-XDNZXFQWSA-N	291.759	3.971	50	40	CHGB	
CCOc1ccc(-c2nc(CCl)c(C)o2)cc1OC	44841943	LMQCDRITRUOSRB-UHFFFAOYSA-N	281.739	3.796	50	40	CHGB	
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C/c1cccc(Cl)c1	245226578	DLBHSPFPFOCLNA-FHVBXRPFSA-N	290.794	3.616	50	40	CHGB	
CCCCCC(=O)N/N=C/c1ccc(C(C)C)cc1	1956844	PHZDAWGZTVKOJU-SFQUDFHCSA-N	260.381	3.840	50	40	CHGB	
O=C=Nc1ccccc1-c1ccc([N+](=O)[O-])cc1Cl	1721160	KPUHENJIMBILJN-UHFFFAOYSA-N	274.663	3.883	50	40	CHGB	
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccccc1	100194969	SFVOCPJKYNOLPR-ZSOIEALJSA-N	298.349	3.695	50	40	CHGB	
CSC(SC)=C(C#N)C(=O)c1cccc(C)c1	96046	YLQJLZBZLQXCQF-UHFFFAOYSA-N	263.387	3.639	50	40	CHGB	biogenic
C[C@@H](Cl)C(=O)N[C@H](C)c1ccc(Cl)cc1Cl	2654601	LGSHJXQUNJYFNJ-RNFRBKRXSA-N	280.582	3.798	50	40	CHGB	
Cc1cccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c1	107800492	GOGSLVPQZPHXAM-DHDCSXOGSA-N	264.284	3.967	50	40	CHGB	
C/C(=N\NC(=O)c1cc2ccccc2o1)c1ccccc1	4543495	XQFQWVLHAHUSKZ-LDADJPATSA-N	278.311	3.587	50	40	CHGB	
C[C@H]1Cc2ccccc2N1C(=O)[C@@H](Cl)c1ccccc1	36720035	NNZIZIFAGLDBHA-LRDDRELGSA-N	285.774	3.944	50	40	CHGB	
Clc1nccc2ccc(CBr)cc12	35269823	DKSJHPRSSYLKRE-UHFFFAOYSA-N	256.530	3.783	50	40	CHGB	
CC[C@H](C)c1ccccc1NC(=O)C(Cl)Cl	97941759	GTPPWRGXCUVRKX-QMMMGPOBSA-N	260.164	3.942	50	40	CHGB	
CCC[C@H](C=C(OCC)OCC)O[Si](C)(C)C	219788221	QMXKYZKYWPICPB-GFCCVEGCSA-N	260.450	3.921	50	40	CHGB	
C/C(=N\NC(=O)c1cccc(C)c1)c1ccc(C)cc1C	5619368	AYCQBWFJNFDSOA-XDJHFCHBSA-N	280.371	3.766	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)c(C)c1)[C@@H]1C[C@@H]2CC[C@@H]1C2	100063089	PTYDKAIWJIFAJF-GBBUAWKKSA-N	284.403	3.845	50	40	CHGB	
CCCCCCCC[C@H](CCl)O[n+]1ccccc1	3074600	AXSCICONGBKOLS-OAHLLOKOSA-N	270.824	3.761	50	40	CHGB	
CCCN(CCC)C(=O)c1ccc(CCl)cc1	36929958	HDQHJGCFJPJUBY-UHFFFAOYSA-N	253.773	3.688	50	40	CHGB	
Cc1ccc(/C=C(/C#N)c2ccc3c(c2)OCO3)cc1	409363056	KUSCYTLMXNKMRI-NVNXTCNLSA-N	263.296	3.788	50	40	CHGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)c1ccc(C(=O)O)cc1	408540558	AAJNEWGXOYKMDJ-QPEQYQDCSA-N	299.713	3.808	50	40	CHGB	
CCc1ccc(NC(=O)/C(C#N)=C\c2ccccc2)cc1	213904119	XIQMVLQTLFQYED-VBKFSLOCSA-N	276.339	3.795	50	40	CHGB	
O=C(N/N=C\c1ccc2ccccc2c1)c1ccc(F)cc1	30822058	JLMXLPRUDUOIJS-NDENLUEZSA-N	292.313	3.743	50	40	CHGB	
CC(C)N(C(=O)c1ccc(CCl)cc1)C(C)C	98072765	IWHDTZURUKJHFU-UHFFFAOYSA-N	253.773	3.684	50	40	CHGB	
Cc1cc(Cl)c2nc(NC(=O)[C@H](C)Cl)sc2c1	20131915	BOUNGDMMABVEFX-LURJTMIESA-N	289.187	3.824	50	40	CHGB	
ClC/C(=N\N1CCCCCC1)c1ccccc1	8628625	JUAOGNZTVXFKTO-JQIJEIRASA-N	250.773	3.506	50	40	CHGB	
CCC(C)(C)OOC(C)(C)C#CC1(O)CCCCC1	2288815	ASGSNFVPWSSLJK-UHFFFAOYSA-N	268.397	3.600	50	40	CHGB	
N#CC(C#N)=Cc1ccc(-c2ccc(F)cc2F)o1	252492058	MBPUDZWCGXWZTL-UHFFFAOYSA-N	256.211	3.655	50	40	CHGB	
FC(F)(F)CNc1cccc(OCCCCl)c1	1083811751	LLYNGELYSHLMKE-UHFFFAOYSA-N	267.678	3.669	50	40	CHGB	
N#C/C(=C\c1ccccc1)c1ccccc1[N+](=O)[O-]	1715079	QPOKESDOJWYPOO-JLHYYAGUSA-N	250.257	3.659	50	40	CHGB	
C[C@@H](Cl)C(=O)c1ccc(Br)cc1Cl	238426097	ZSOQNDSIBVPDCT-RXMQYKEDSA-N	281.964	3.913	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1ccc(SC(F)(F)F)cc1	4290635	WSAZPHMMLRGLDR-ZCFIWIBFSA-N	283.702	3.864	50	40	CHGB	
[C-]#[N+][C@@H](CC(=O)OC)c1ccc(OCc2ccccc2)cc1	95697937	GQZOIRYLXHWMLZ-KRWDZBQOSA-N	295.338	3.789	50	40	CHGB	
FC(F)Oc1ccc(Br)cc1CCl	20483171	SMQWZKACAVYQMA-UHFFFAOYSA-N	271.488	3.789	50	40	CHGB	in-vitro
CC/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccccc1	12571472	NJSIAVCSDXCENH-OBGWFSINSA-N	286.762	3.884	50	40	CHGB	
CCOc1ccccc1/C=C(\C#N)c1nc(C)cs1	8079393	KWULSSFXKLCVAP-MDWZMJQESA-N	270.357	3.914	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)cc1Cl)c1ccccc1	13842614	KZVNKPIZYOZYPN-LDADJPATSA-N	286.762	3.802	50	40	CHGB	
COc1ccc(Cl)cc1C(=O)N/N=C1\CCC[C@@H](C)C1	17023637	XQOKYUABPGDKSY-IDWSFWJTSA-N	294.782	3.645	50	40	CHGB	
CC(C)(C)OP(=O)(c1ccccc1)c1ccccc1	98175046	WUHWGOPWFWLXMK-UHFFFAOYSA-N	274.300	3.731	50	40	CHGB	
ClCCN(CCCl)C12CC3CC(CC(C3)C1)C2	1659747	XXLZNPXWCIMLFS-UHFFFAOYSA-N	276.251	3.735	50	40	CHGB	
O=c1cc(CCl)c2cc(O)c(-c3ccccc3)cc2o1	538785	HSYMHGZVZGWYQD-UHFFFAOYSA-N	286.714	3.904	50	40	CHGB	biogenic
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)s2)cc1	2730339	MPZRYNPWJBWCBK-UKTHLTGXSA-N	282.368	3.911	50	40	CHGB	
Cn1ccnc1[C@H](Cl)c1ccc(Br)cc1	22115172	YCWHNSXRJVXCIP-SNVBAGLBSA-N	285.572	3.511	50	40	CHGB	
COc1ccc(-c2nc(CCl)c(C)s2)cc1	215718807	ZRFLSELJWXQWQG-UHFFFAOYSA-N	253.754	3.866	50	40	CHGB	
CC/C(=N\NC(=O)c1c[nH]c2ccccc12)c1cccs1	370291	QXFLQPYCIJYVTD-QGOAFFKASA-N	297.383	3.774	50	40	CHGB	
Cc1ccsc1/C=C(\C#N)C(=O)N[C@H]1CCCC[C@H]1C	5069511	WRISDJKAAQUUOV-QKBIWAADSA-N	288.416	3.658	50	40	CHGB	
CC(C)(C)C1CCC(=NNC(=O)c2ccccc2O)CC1	197072	JFQJEOXOSBYQRN-UHFFFAOYSA-N	288.391	3.714	50	40	CHGB	
COc1cccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)c1	23217422	OTZNSZDWGVNBGR-XNTDXEJSSA-N	292.338	3.549	50	40	CHGB	
O=C(CCl)N(CC1CCCCC1)c1cccc(O)c1	199757251	MNDNWSACFRBGIO-UHFFFAOYSA-N	281.783	3.544	50	40	CHGB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)c1ccccc1)C2	4211647	FOWJXEQPTLNNRI-KCZSXFGISA-N	270.376	3.619	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)c2ccc(F)cc2)c(C)c1C	408824846	ALGVMDPNHCPNRL-VXLYETTFSA-N	284.334	3.515	50	40	CHGB	
Cc1c(-c2ccc(C=C(C#N)C#N)o2)cccc1[N+](=O)[O-]	252509607	YRHRQEAMBIIXQZ-UHFFFAOYSA-N	279.255	3.594	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)[C@H](C)Sc2ccccc2)cc1	20248755	NCWVGWKBOQVTGA-QCUKBLKESA-N	298.411	3.626	50	40	CHGB	
O=C(CCCl)Nc1c(Cl)cccc1Cl	1616706	NEVQMNGGZJHABG-UHFFFAOYSA-N	252.528	3.561	50	40	CHGB	
N#C/C(=C/c1ccc(Sc2ccccc2)o1)C(N)=S	408541960	GFNNKYKLCPKMAA-NTMALXAHSA-N	286.381	3.624	50	40	CHGB	
Cc1ccc(NC(=O)[C@@H](C)Cl)cc1N1CCCCC1	34776718	FXPIMSPNAADFKK-GFCCVEGCSA-N	280.799	3.551	50	40	CHGB	
BrCc1csc(-c2ccccc2)n1	84192689	QSXTXXYCMUDHNM-UHFFFAOYSA-N	254.152	3.705	50	40	CHGB	
COc1ccc(S(F)(F)(F)(F)F)cc1CN	97950038	CLSXJWHAORRDSS-UHFFFAOYSA-N	263.231	3.811	50	40	CHGB	
O=C(CBr)c1ccc(-c2ccco2)cc1	12370207	SONOLDBWXMKWPY-UHFFFAOYSA-N	265.106	3.524	50	40	CHGB	
CC(C)c1ccc(/C=C(\C#N)C(=O)NCc2ccco2)cc1	5727452	RSRIZZUNBMKJIK-MHWRWJLKSA-N	294.354	3.626	50	40	CHGB	
O=C(CCSc1ccccc1)NN=C1CCCCC1	114087	AJZFLVWKQJYJJX-UHFFFAOYSA-N	276.405	3.605	50	40	CHGB	
Nc1cccc2c1[C@@H](Br)c1ccccc1-2	1693075	KSKLUZSWTTXLTH-ZDUSSCGKSA-N	260.134	3.734	50	40	CHGB	
CCCCCCOC(=O)[C@@](C)(O)[C@H](Cl)c1ccccc1	1734158	CJTIVRXBDPQVHX-ZBFHGGJFSA-N	298.810	3.841	50	40	CHGB	
N#C/C(=C/c1ccccc1Cl)C(=O)Nc1ccc(O)cc1	6473515	ZSPOBRKPNDHPGI-XFXZXTDPSA-N	298.729	3.591	50	40	CHGB	
O=CC(=C\c1cccs1)/C(C=O)=C/c1cccs1	31771700	RWIVBSCVLONITD-MKICQXMISA-N	274.366	3.674	50	40	CHGB	
C[C@@H](Cl)C(=O)c1ccc(OC(F)(F)F)c(F)c1	575361288	WTHSHRKXISZTKZ-RXMQYKEDSA-N	270.609	3.534	50	40	CHGB	
COc1cccc2c1[C@H]1C=C[C@H]2[C@H]2[C@@H](Cl)[C@@H](Cl)[C@H]12	104286187	VREJDJQVXUVOSX-BMTCLBQJSA-N	281.182	3.907	50	40	CHGB	
COc1ccccc1/C=C(\C#N)c1nc2ccccc2o1	5100395	RHXJVCYSMSTRFS-JLHYYAGUSA-N	276.295	3.901	50	40	CHGB	
CC(C)c1cc(C(=O)N/N=C2\C[C@@H]3C=CC[C@H]23)cs1	17007335	FSRQMSHCEYVDGL-XKXXGVEASA-N	274.389	3.553	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1ccccc1N1CCCCCC1	34776832	RFBMBVUFJSBPQC-LBPRGKRZSA-N	280.799	3.633	50	40	CHGB	
C[C@H](NC(=O)/C(C#N)=C/C=C/c1ccco1)c1ccccc1	6183068	YNUSIIWOLGSJEO-QIUCFAMLSA-N	292.338	3.620	50	40	CHGB	
C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1ccccc1Cl	100099993	GTJONIFXFDUNPR-UFXCOCRNSA-N	290.794	3.616	50	40	CHGB	
CC(C)(C)c1ccc(CC(=O)N/N=C/c2ccccc2)cc1	107861362	LJQBVLFGBNNRLR-XSFVSMFZSA-N	294.398	3.677	50	40	CHGB	
Cc1ccc(CC(=O)N/N=C/c2ccc(C(C)C)cc2)cc1	408737094	IHKDULXXRAQCCW-DEDYPNTBSA-N	294.398	3.811	50	40	CHGB	
CC[C@@]1(O)CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082402	SVFNAKOUEPXVGB-OAHLLOKOSA-N	264.752	3.618	50	40	CHGB	
O=C(Cl)c1cc(Br)c(Cl)cc1F	142025964	BYOSNGXRTARIBF-UHFFFAOYSA-N	271.900	3.621	50	40	CHGB	
COC1=C/C(=C(/C#N)c2ccc(Cl)cc2)C=C/C1=N\O	17821131	OXAAYZHIANGJNS-MAAWCNEMSA-N	286.718	3.547	50	40	CHGB	
COC(=O)c1cccc(-c2ccc(/C=C/C(=O)Cl)o2)c1	8729560	QJSSDPVPLDOIGH-SOFGYWHQSA-N	290.702	3.512	50	40	CHGB	
ClCc1nc(-c2c(Cl)cccc2Cl)no1	4289205	HLKHQFLBFDOPKJ-UHFFFAOYSA-N	263.511	3.782	50	40	CHGB	
Cn1cccc1/C=C(\C#N)c1nc2ccccc2s1	10023422	HVQAQYLWZWKMDA-PKNBQFBNSA-N	265.341	3.699	50	40	CHGB	
COc1ccc2nc(/C(C#N)=C\c3ccccc3)[nH]c2c1	409392782	RVJGQMLOMQHHQL-LCYFTJDESA-N	275.311	3.636	50	40	CHGB	
Cc1ccccc1/C=C(/C#N)Cn1cnc2ccccc21	408691894	WQIWIXHBUNBQMM-GDNBJRDFSA-N	273.339	3.952	50	40	CHGB	
O=C(CCl)Nc1ccc2nc(-c3ccccc3)oc2c1	216856272	TZOXRGVXLCQEGA-UHFFFAOYSA-N	286.718	3.672	50	40	CHGB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccccc1)C2	100348231	FOWJXEQPTLNNRI-TXYXMOQLSA-N	270.376	3.619	50	40	CHGB	
FC(F)(F)c1cc(Cl)ncc1CBr	306714632	FKXZZZSOYVUKCX-UHFFFAOYSA-N	274.467	3.649	50	40	CHGB	
Clc1cc(Cl)cc(OCCBr)c1	36814220	VSJVOSZFQCWPSX-UHFFFAOYSA-N	269.953	3.767	50	40	CHGB	
CC(C)c1ccc(C(=O)N/N=C/[C@H]2C[C@H]3C=C[C@@H]2C3)cc1	225607079	DSGUKYIQVYQZRD-YIXOBKJESA-N	282.387	3.738	50	40	CHGB	
O=C(NNc1ccccc1)c1cccc2ccccc12	175235	DIAMXJGNWAXTMJ-UHFFFAOYSA-N	262.312	3.597	50	40	CHGB	
Clc1ccc(Br)cc1CBr	54711044	LARDKFQCEKGHTB-UHFFFAOYSA-N	284.378	3.997	50	40	CHGB	in-vitro
COc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1[N+](=O)[O-]	409392133	LIKUBOKRVHTEHS-QPEQYQDCSA-N	298.273	3.807	50	40	CHGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C\c2ccccc2C)cc1	31783776	CVDOJXVAKGXKEJ-BOPFTXTBSA-N	297.379	3.642	50	40	CHGB	
COc1cc(F)cc(C(=O)[C@H](Cl)c2ccccc2)c1	575357680	RZVKGZRPVMMLBO-CQSZACIVSA-N	278.710	3.997	50	40	CHGB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N\NC(=O)Cc1ccccc1)C2	100408411	SROCZDHTWXKAGL-VECOEXMFSA-N	284.403	3.548	50	40	CHGB	
CC(C)c1ccc([C@@H](NC(=O)CCl)C(C)C)cc1	10021429	ZUZCOINWKDETRD-HNNXBMFYSA-N	267.800	3.862	50	40	CHGB	
Cc1cc2oc(=O)cc(CCl)c2cc1C(C)C	3316208	WBFFLHSKRLXYHC-UHFFFAOYSA-N	250.725	3.964	50	40	CHGB	
Cc1cccc(C(=O)Oc2ccc(C=C(C#N)C#N)cc2)c1	40968146	ZUHXNSFFMMUCRD-UHFFFAOYSA-N	288.306	3.645	50	40	CHGB	
CCCCCCCCCCS(=O)(=O)CCCl	100245913	LYUCFAYRSYPQAJ-UHFFFAOYSA-N	268.850	3.781	50	40	CHGB	
N#C/C(=C\c1ccccc1)C(=O)N1CCCc2ccccc21	3291743	KYNUIIAECIHEHU-GHRIWEEISA-N	288.350	3.573	50	40	CHGB	
C/C(=N\NC(=O)Nc1ccccc1)c1cc2ccccc2o1	12362403	WHOCMVUJKAJHDT-XDHOZWIPSA-N	293.326	3.979	50	40	CHGB	
O=C(CCl)NCCC(c1ccccc1)c1ccccc1	2654619	DSZCDKTVMBGLGD-UHFFFAOYSA-N	287.790	3.564	50	40	CHGB	in-vitro
CCCCCC[C@@H](Br)C(=O)Br	66351860	QEJYOKHMHBRARP-SSDOTTSWSA-N	286.007	3.642	50	40	CHGB	
N#C/C(=C/c1ccsc1)C(=O)Nc1ccccc1Cl	96663243	YLIAZLZCBWFHEJ-XFFZJAGNSA-N	288.759	3.947	50	40	CHGB	
Cc1cc(C(=O)NN=C2CCC(C)CC2)c2ccccc2n1	6188738	IHYIWJDKOSHDSA-UHFFFAOYSA-N	295.386	3.839	50	40	CHGB	
N#C/C(=C/c1cccnc1)c1ccc(C(F)(F)F)cn1	96993454	CXVHJUZIYCIJOJ-WDZFZDKYSA-N	275.233	3.560	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccccc2C)c1	33362171	XYRXIIAFBYTYLE-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
C[C@H](Cl)C(=O)N[C@H](C)c1cccc2ccccc12	36962959	KWYHBUOQIJXTJV-WDEREUQCSA-N	261.752	3.644	50	40	CHGB	in-vitro
COC(=O)c1ccccc1C(=O)[C@H](Cl)c1ccccc1	575362539	WKNCLAMESVOUFJ-CQSZACIVSA-N	288.730	3.636	50	40	CHGB	
CC[C@H](C)c1ccc(OC[C@H](C)OC(=O)CCl)cc1	1583924	OVKJZUVERCWXDR-RYUDHWBXSA-N	284.783	3.749	50	40	CHGB	
CCCCCc1ccc(C)cc1OC(=O)CCl	1586516	IQVHFGYVVRWRLR-UHFFFAOYSA-N	254.757	3.872	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1Cl)c1ccc(C)cc1	4738264	SDYQVKRWPPGQLC-LDADJPATSA-N	286.762	3.802	50	40	CHGB	
O=C(N/N=C/[C@H]1C[C@H]2CC[C@@H]1C2)c1cccc2ccccc12	4975535	KFIUXNZZXXZIDB-LUKLLNTCSA-N	292.382	3.992	50	40	CHGB	
Cc1cc(CCl)cnc1N1CCc2ccccc2C1	72222836	DNKHLHQTQCCZHS-UHFFFAOYSA-N	272.779	3.692	50	40	CHGB	
O=C(N/N=C/c1ccccc1)c1ccc2ccccc2c1	42645482	FZIPXVBZTMYSNI-CPNJWEJPSA-N	274.323	3.604	50	40	CHGB	
COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)[C@H](C)Cl	223823586	CZQNBTCHGPUOHF-NSHDSACASA-N	293.794	3.851	50	40	CHGB	
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccccc1)C2	1268136	FOWJXEQPTLNNRI-FVRDMHNUSA-N	270.376	3.619	50	40	CHGB	
C/C(=N/NC(=O)c1cccc2ccccc12)c1ccccc1	5381317	AIBQGPSRBDWZHI-ZHZULCJRSA-N	288.350	3.994	50	40	CHGB	
CCN(C(=O)CCl)c1nc(-c2ccc(C)cc2)cs1	873452	WNKNPYZXXFHMOL-UHFFFAOYSA-N	294.807	3.710	50	40	CHGB	
N#C/C(=C\c1cccs1)c1nc2ccccc2o1	5047280	MKGBRKUKTNRPRM-CSKARUKUSA-N	252.298	3.953	50	40	CHGB	
C[C@@H](/C=N\NC(=O)c1ccccc1Cl)c1ccccc1	23411115	OTJPMLNQKAPRFC-SJWFJVLYSA-N	286.762	3.859	50	40	CHGB	
C/C(=N\NC(=O)Cc1ccc(C)cc1)c1ccc(C)c(C)c1	409363452	LXKRVVBBWVNPAZ-CAPFRKAQSA-N	294.398	3.695	50	40	CHGB	
O=[N+]([O-])c1cc(CBr)cc(C(F)(F)F)c1	59672789	LQIQSFGFVNXGHW-UHFFFAOYSA-N	284.031	3.509	50	40	CHGB	
CC(C)(C)OC(=O)N1CCc2cc(CCCl)ccc21	80443721	WSOGILKNZBKVPB-UHFFFAOYSA-N	281.783	3.766	50	40	CHGB	
N#C/C(=C/c1ccc(O)c(O)c1)c1nc2ccccc2s1	4454547	DGSICBGBJPYOCI-XFFZJAGNSA-N	294.335	3.772	50	40	CHGB	
Fc1ccc([C@H](Br)CBr)cc1	2513754	XLXVBBKYOWCLMG-MRVPVSSYSA-N	281.950	3.657	50	40	CHGB	
COc1cccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)c1	6209516	PLDQWLAXDKCXLA-XNTDXEJSSA-N	292.338	3.549	50	40	CHGB	
O=C(N/N=C/c1ccccc1Cl)[C@H]1C[C@@H]1c1ccccc1	5378487	WWZOBBGYGVCBFN-UALMWKMKSA-N	298.773	3.594	50	40	CHGB	
CCC(/C=N/NC(=O)Cc1ccccc1)=C\c1ccccc1	16102164	IMAMFFVRAVZPQG-AULGJQFPSA-N	292.382	3.825	50	40	CHGB	
CC1=C(C#N)[C@H](c2ccccc2)C2=C(N1)c1ccccc1C2=O	95920163	DJULTALVBVQFSS-KRWDZBQOSA-N	298.345	3.779	50	40	CHGB	
Cc1cc(C)c(CBr)c(OCC2CC2)c1	96526277	DFMJNOVXHWTTQJ-UHFFFAOYSA-N	269.182	3.987	50	40	CHGB	
CC(C)(C)OC(=O)N/C(Cc1ccccc1)=C(/[O])CCl	1560411856	ZDGQJZPWZXXXGK-UHFFFAOYSA-N	296.774	3.635	50	40	CHGB	
COc1cccc(/C=C(/C#N)c2ccccc2F)c1	6258986	PMPSNXCUEYAJKX-LCYFTJDESA-N	253.276	3.898	50	40	CHGB	
CC(C)(CCBr)CCBr	2528266	RITBDIOQNLAQSN-UHFFFAOYSA-N	257.997	3.583	50	40	CHGB	
COc1ccc(/C=C(\C#N)C(=O)c2ccsc2)cc1OC	44028116	PEUVOHWQIIPDBQ-NTUHNPAUSA-N	299.351	3.555	50	40	CHGB	
O=C(CSc1ccccc1)NN=C1CCCCCC1	408832590	RNKVNZHFQHUHTE-UHFFFAOYSA-N	276.405	3.605	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)[C@@H](C)Sc2ccccc2)cc1	20248753	NCWVGWKBOQVTGA-CRRKTRLDSA-N	298.411	3.626	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)c(C)c1)[C@H]1C[C@H]2CC[C@@H]1C2	4646962	PTYDKAIWJIFAJF-CSLYHZCPSA-N	284.403	3.845	50	40	CHGB	
Cc1ccc(-c2csc(NC(=O)CCl)n2)c(C)c1	5538762	WWZLDFRAOCETMZ-UHFFFAOYSA-N	280.780	3.604	50	40	CHGB	
O=[N+]([O-])c1cc(CCl)c(O)c2c(Cl)csc12	228940443	OJWHRJAOZHDDOI-UHFFFAOYSA-N	278.116	3.907	50	40	CHGB	
CCOC(=O)CC1=C(Cl)c2ccccc2N[C@H]1Cl	227162996	KQSJVCIPLSZZPB-CYBMUJFWSA-N	286.158	3.580	50	40	CHGB	
COc1cccc(/C=C(/C#N)C(=O)C(C)C)c1OC(C)C	40549569	QSYVWOFOFSHXPZ-ZROIWOOFSA-N	287.359	3.614	50	40	CHGB	
Cn1c(C=C(C#N)C#N)ccc1-c1ccc(Cl)cc1	5235404	PSFXQDMAUJGVFZ-UHFFFAOYSA-N	267.719	3.776	50	40	CHGB	
CCC(CC)=NNC(=O)c1ccc(Cl)cc1Cl	5427785	LCLOOFWQYOJZKF-UHFFFAOYSA-N	273.163	3.899	50	40	CHGB	
C=C[Si](C)(C)COC(=O)/C(C#N)=C/C=C/c1ccccc1	195490857	RNQRADIVJDJMQR-USFYMYEYSA-N	297.430	3.666	50	40	CHGB	
O=C(CCl)NCc1c(Cl)cc(Cl)cc1Cl	5943619	TZKDLTFMJVQHDA-UHFFFAOYSA-N	286.973	3.502	50	40	CHGB	
O=C(CCCCBr)c1cccc(F)c1F	379782855	CZZAJJLUEMTIPZ-UHFFFAOYSA-N	277.108	3.713	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C/c1c(Cl)[nH]c2ccccc12	550349	UCSKFJFEPPKXOZ-LZYBPNLTSA-N	293.754	3.680	50	40	CHGB	
ClCc1cccc(-c2cccc(CCl)n2)n1	1420773	CUWSIBMCPYEBPL-UHFFFAOYSA-N	253.132	3.621	50	40	CHGB	in-vitro
Cc1cc(C(=O)[C@H](C)Cl)ccc1Br	71453317	UBIHJJYICJHNBR-ZETCQYMHSA-N	261.546	3.568	50	40	CHGB	
CC(C)(C)P(=O)(c1ccccc1)c1ccccc1	95612016	CHFOAXGMRFQIOK-UHFFFAOYSA-N	258.301	3.799	50	40	CHGB	
Cc1ccc(-c2ccc(C=C(C#N)C#N)o2)c([N+](=O)[O-])c1	4502132	PZTNVMCTIISZSY-UHFFFAOYSA-N	279.255	3.594	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccc(C#N)cc2)c(OC)c1	409372883	RUHWFQXRIRKXCC-SXGWCWSVSA-N	290.322	3.640	50	40	CHGB	
N#CC(C#N)=Cc1cccn1-c1ccc(Cl)cc1	111563	BFSGXKJQSGRJFN-UHFFFAOYSA-N	253.692	3.561	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2	39946623	AHRPZVGMUBGAFT-SNVBAGLBSA-N	295.766	3.684	50	40	CHGB	in-vitro
COc1ccc(/C(C#N)=C/c2ccccc2F)cc1OC	6541967	RZCLANJZNYJRSA-NTEUORMPSA-N	283.302	3.907	50	40	CHGB	
FC(F)(F)c1cc(Cl)nc(CBr)c1	91695056	IJHFHJQVCKHBGQ-UHFFFAOYSA-N	274.467	3.649	50	40	CHGB	
O=C(CCBr)c1c[nH]c2cc(Cl)ccc12	199769103	VRFGARTUVKIRTE-UHFFFAOYSA-N	286.556	3.789	50	40	CHGB	
CCCCCCC(=O)N/N=C1/CCCc2ccccc21	30951373	RTKAINUPXMBVMW-VLGSPTGOSA-N	272.392	3.814	50	40	CHGB	
C[C@@H]1CC[P@@](=O)(c2ccccc2)c2ccccc21	1562940	NYXURIMGUCILOG-FZKQIMNGSA-N	256.285	3.508	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1Cl)c1ccc(C)s1	5618551	SGWDVLOWYSQAIY-MHWRWJLKSA-N	292.791	3.864	50	40	CHGB	
C[C@@H]1CCc2sc(C(=O)NN=C3CCCC3)cc2C1	15354608	FJKYXTIUISMPES-SNVBAGLBSA-N	276.405	3.533	50	40	CHGB	
N#CSc1cc(Br)c2ccccc2c1N	41127683	LKZNCKNNUDNEOL-UHFFFAOYSA-N	279.162	3.758	50	40	CHGB	
Cc1cccc(C)c1NC(=O)/C(C#N)=C\c1ccccc1	6055866	POJBGEBXRNFVER-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
N#CC(C(=O)Nc1ccccc1Cl)=C1CCCC1	130367	ZRNDGRJUEVHEIB-UHFFFAOYSA-N	260.724	3.673	50	40	CHGB	
Fc1cc(Br)c(F)c(CBr)c1	95930282	NQZURNPHHLCTQP-UHFFFAOYSA-N	285.913	3.622	50	40	CHGB	
O[C@@H]1c2ccccc2[C@@H]2c3ccccc3[C@H]1[C@@H]2Cl	5049124	HTKZTKLBNHDWFD-CAOSSQGBSA-N	256.732	3.570	50	40	CHGB	
N#CC(C#N)=C/C=C(/c1ccc(Cl)cc1)N1CCCC1	16400058	SVSXXSHFIAOJSJ-PXNMLYILSA-N	283.762	3.750	50	40	CHGB	
Cc1ccc(SCC(=O)N/N=C/c2cccc(C)c2)cc1	8515694	DNQRYGJOGQRQMW-WOJGMQOQSA-N	298.411	3.546	50	40	CHGB	
Cc1cc(C)cc(CSCC(=O)NN=C2CCCC2)c1	59473394	DCLOQWXWGZLVOW-UHFFFAOYSA-N	290.432	3.583	50	40	CHGB	
Cc1cc2nc(/C(C#N)=C\c3ccccn3)[nH]c2cc1C	107829420	WCTQVOZHTMTZLG-LCYFTJDESA-N	274.327	3.639	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C/[C@H]3C[C@H]4C=C[C@@H]3C4)nc2c1	226411272	ZKASZTPBMXNUTO-GPRGAKKESA-N	275.355	3.991	50	40	CHGB	
C[C@@H](Cl)C(=O)c1ccc(Br)c(Cl)c1	238425990	DYJKGWBUIRXIHI-RXMQYKEDSA-N	281.964	3.913	50	40	CHGB	
C[C@H]1CC(C)(C)N(C(=O)[C@@H](C)Cl)c2ccccc21	545094	YTRNEGODBHOIKI-WDEREUQCSA-N	265.784	3.933	50	40	CHGB	
COc1ccccc1/C=C(\C#N)c1nc2ccccc2[nH]1	3908639	IILGBLKLVZVLMJ-JLHYYAGUSA-N	275.311	3.636	50	40	CHGB	
CC(C)(C)C1CCC(=NNC(=O)Cc2ccccc2)CC1	4155404	NVJJZULKTLJGMP-UHFFFAOYSA-N	286.419	3.938	50	40	CHGB	
CC(C)=CCC/C(C)=C\C=N\NC(=O)c1ccco1	18192186	OCBAEELAMYMLDV-XMHXKSDUSA-N	260.337	3.688	50	40	CHGB	
N#Cc1ccc(-c2ccccc2F)nc1CBr	95098069	LCYNOINTCVEIFM-UHFFFAOYSA-N	291.123	3.654	50	40	CHGB	
COc1ccc(NC(=O)/C(C#N)=C/c2sccc2C)cc1	262686	LWIZDKUKXMGMDI-FMIVXFBMSA-N	298.367	3.611	50	40	CHGB	
COC(=O)N[C@@H](c1ccccc1)P(=O)(Cl)Cl	102147401	GZQIODCZCBDJBH-MRVPVSSYSA-N	282.063	3.712	50	40	CHGB	
Cc1cc(/C=C(\C#N)C(=O)c2ccccc2)cc(C)c1O	7000859	HBAZQRLLRCDCSG-MHWRWJLKSA-N	277.323	3.799	50	40	CHGB	
Cc1cc(Br)cc(C)c1C(=O)[C@@H](C)Cl	306356120	KASKQIHGMKRPQD-MRVPVSSYSA-N	275.573	3.876	50	40	CHGB	
COc1cccc2c1N(C(=O)CCl)C(C)(C)C[C@H]2C	223235080	NNEKODANBASPAI-SNVBAGLBSA-N	281.783	3.553	50	40	CHGB	
CN(C)c1ccccc1C(=O)[C@H](Cl)c1ccccc1	575358325	UHORDKCPAMKXPM-OAHLLOKOSA-N	273.763	3.915	50	40	CHGB	
CCc1ccc(C2C(C#N)=C(C)NC(C)=C2C#N)cc1	19594390	ITCRVPBENSDBGH-UHFFFAOYSA-N	263.344	3.531	50	40	CHGB	
CCCCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1	1704785	RNBZRCNFKLMFCH-OVCLIPMQSA-N	273.163	3.634	50	40	CHGB	
COc1ccccc1/C=C(\C#N)C(=O)Nc1cccc(C)c1	256053	IOXYMQQLFGRTLG-RVDMUPIBSA-N	292.338	3.549	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C(\O)c1cccs1	103998821	VZUDABZTYMPAAO-LUAWRHEFSA-N	287.277	3.764	50	40	CHGB	
CCCC/C(=N/NC(=O)c1ccoc1C)c1ccccc1	4144565	OBUIAYWLJIYZHF-VLGSPTGOSA-N	284.359	3.912	50	40	CHGB	
Cc1csc(/C(C#N)=C\c2cc(C)c(O)c(C)c2)n1	96843832	HITCFRIIUXNYBZ-MLPAPPSSSA-N	270.357	3.838	50	40	CHGB	
COC(=O)c1ccc(CBr)c2ccccc12	38527215	NZZLGVIQLWHWCI-UHFFFAOYSA-N	279.133	3.521	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2cccc(C)c2)cc1	215872143	ONWFRQJDVGXPDY-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
ClCc1coc(-c2ccccc2Br)n1	20581001	WADXIJUZBAOTPF-UHFFFAOYSA-N	272.529	3.843	50	40	CHGB	in-vitro
CCCCCCCCC(=O)NN=C1CCN(CCC)CC1	102062200	KQNJGMSZOITJIQ-UHFFFAOYSA-N	295.471	3.715	50	40	CHGB	
Cc1cc(/C=C(\C#N)c2ccc(F)cc2)c(C)n1C	450186	ZCBVNVOSEBHOPX-OQLLNIDSSA-N	254.308	3.845	50	40	CHGB	
CC(C)(CCl)C(=O)Nc1ccc(OC(F)(F)F)cc1	3104441	DEONJDXRINXELM-UHFFFAOYSA-N	295.688	3.789	50	40	CHGB	
O=C(Cl)c1cccnc1Oc1ccc(Cl)cc1	2170046	CAEKTJMKOZHNPM-UHFFFAOYSA-N	268.099	3.906	50	40	CHGB	
CC(C)(C)OC(=O)n1ccc2cc(C(=O)Cl)ccc21	80442912	RCDXINCCHCPXKQ-UHFFFAOYSA-N	279.723	3.804	50	40	CHGB	
CCOC(=O)[C@@H](Cc1cccc2ccccc12)SC#N	2905504	CPNRYWHWJNAUDS-OAHLLOKOSA-N	285.368	3.528	50	40	CHGB	
N#Cc1ccc(-c2ccc(F)cc2)nc1CBr	95098071	BMXRVZNXJGPQPR-UHFFFAOYSA-N	291.123	3.654	50	40	CHGB	
COC(=O)N[C@H](c1ccccc1)P(=O)(Cl)Cl	102147396	GZQIODCZCBDJBH-QMMMGPOBSA-N	282.063	3.712	50	40	CHGB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/NC(=O)c1ccccc1F	103202629	CCBXBQTVACSRLT-WXRFJIMESA-N	286.350	3.534	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1nc(-c2ccc(F)cc2)cs1	3268054	ZCNCSDCHEGQCSV-SSDOTTSWSA-N	284.743	3.515	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1ccc(SC(F)F)cc1	12504884	RUOUYDZMQZBPCH-LURJTMIESA-N	265.712	3.567	50	40	CHGB	
Cc1occc1C(=O)N/N=C1\C[C@@H](C)CC(C)(C)C1	6500398	FDVMNMGBIWYLBP-RXLYCMMBSA-N	262.353	3.520	50	40	CHGB	
O=C(Nc1ccccc1)[C@@]12CC[C@@H](C[C@@H]1Br)C2	5048740	UHKKOCUTBATJDQ-VHRBIJSZSA-N	294.192	3.579	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(C)cc1	260338	MPIYYOOVLHNWPY-LDADJPATSA-N	286.762	3.802	50	40	CHGB	
COc1cccc(/C=C(\C#N)c2nc3ccccc3o2)c1	11868045	DCQKOYXJGYHXFK-UKTHLTGXSA-N	276.295	3.901	50	40	CHGB	
O=C(Cl)COc1c(Cl)cc(Cl)cc1Cl	1732116	GGOFSHUSIFWECX-UHFFFAOYSA-N	273.930	3.791	50	40	CHGB	
COC(=O)c1ccc(N/C=C(/C#N)c2ccsc2)cc1	100281587	YJZSWEJOLLBGCL-LCYFTJDESA-N	284.340	3.511	50	40	CHGB	
CCc1c(C)c2cc(OC[C@@H](C)CCl)ccc2oc1=O	226792775	QGSSNCPQCQEOKE-JTQLQIEISA-N	294.778	3.918	50	40	CHGB	
O=[P@]1(OCCCl)OCCCOC12CCCCC2	5382505	OKFJTYVIJCALGB-KRWDZBQOSA-N	282.704	3.532	50	40	CHGB	
CC(C)(C)c1ccc(OC(=O)CCl)c(Cl)c1	1586507	VOSJQBIMAJHQPO-UHFFFAOYSA-N	261.148	3.782	50	40	CHGB	
Cc1cccc(C(=O)N/N=C/C[C@H](C)c2ccccc2)c1O	17024034	FOFRRIAFCKMUQN-HCZVKUGISA-N	296.370	3.610	50	40	CHGB	
Cc1ccc(/C=C(/C#N)C(=O)c2ccc3c(c2)OCO3)cc1	44028667	ADPAWWCVNIVLPP-NVNXTCNLSA-N	291.306	3.514	50	40	CHGB	
O=C(CBr)c1ccc2c3c(cccc13)CC2	59381818	OEPKXXAQULRSIO-UHFFFAOYSA-N	275.145	3.516	50	40	CHGB	
CN[C@H](C)C[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)[C@@H]2Br	100262081	WARBFBZIVXACJQ-PRFQISJJSA-N	286.257	3.574	50	40	CHGB	
O=C(CCCCBr)c1ccccc1F	308458004	NCMVVOURTWQNGB-UHFFFAOYSA-N	259.118	3.574	50	40	CHGB	
N#CC(C#N)=Cc1nc2ccccc2n1Cc1ccccc1	7547380	GAUZOKJDVXUKDS-UHFFFAOYSA-N	284.322	3.515	50	40	CHGB	
O=C1[C@H](Cl)N(c2ccccc2)[C@@H]1c1c[nH]c2ccccc12	5593404	VXADAIHYNVMDPU-NVXWUHKLSA-N	296.757	3.863	50	40	CHGB	
ClCCN(Cc1ccccc1)Cc1cccs1	95875854	LHPFRQLJKLWNKS-UHFFFAOYSA-N	265.809	3.989	50	40	CHGB	
Clc1ccc(C#CCBr)cc1Cl	95633470	SIKOLLZAJXYZAU-UHFFFAOYSA-N	263.949	3.740	50	40	CHGB	
N#C/C=C/c1cccc(OCc2ccc(F)cc2)c1	76562491	YFCUUGSZHDYQHI-DUXPYHPUSA-N	253.276	3.941	50	40	CHGB	
CC[C@H](Cl)C(=O)c1c(F)c(F)c(F)c(F)c1F	575358926	YJMQIFKUAXKZRY-VKHMYHEASA-N	272.600	3.582	50	40	CHGB	
FC(F)(F)COc1ccc(CBr)cc1	36894674	CZDBWHVEQFCRIG-UHFFFAOYSA-N	269.060	3.523	50	40	CHGB	in-vitro
CCc1ccc(/C=C(\C#N)S(=O)(=O)c2ccccc2)cc1	948209	WGDLZMSEYQRQMD-SFQUDFHCSA-N	297.379	3.587	50	40	CHGB	
Cc1ccccc1NC(=O)C(C#N)=C1CCCCC1	3095323	RWKQFSWKPJOFJZ-UHFFFAOYSA-N	254.333	3.718	50	40	CHGB	
BrC1[C@H]2CC3C[C@H]1CC(Br)(C3)C2	100016284	BPJZBMGMBABTDL-NCVQKCBWSA-N	294.030	3.724	50	40	CHGB	
N#CC1=C[C@@H]2CC[C@H]1c1c(F)c(F)c(F)c(F)c12	45071090	GJCULNQCRITVIK-CAHLUQPWSA-N	253.198	3.668	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C/c1cccc(OC)c1	1625105	BAZYENOBFGECBI-GXDHUFHOSA-N	295.275	3.826	50	40	CHGB	
COC(=O)c1cc(Cl)ccc1C(=O)CCCCCl	575362058	YBEXOUALIWGFNN-UHFFFAOYSA-N	289.158	3.718	50	40	CHGB	
C[C@@H]1CCC/C(=N/NC(=O)c2c(O)ccc3ccccc23)C1	17024041	JZYKLCIWGHKLLH-NODXGKJPSA-N	296.370	3.841	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1cc(Br)cs1	307662068	XEQPYKJVDWPNGN-ZCFIWIBFSA-N	267.575	3.711	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccccc2)cc1[N+](=O)[O-]	34419085	FEGUUJMXLAZLDH-ZROIWOOFSA-N	280.283	3.668	50	40	CHGB	
CCOc1ccc2nc(SCCl)sc2c1	5574329	JQBPRKNONJJXJN-UHFFFAOYSA-N	259.783	3.983	50	40	CHGB	
O=C(Cl)c1ccc2cc(C(=O)Cl)ccc2c1	100128584	NZZGQZMNFCTNAM-UHFFFAOYSA-N	253.084	3.598	50	40	CHGB	
O=C1[C@H](Cl)N(c2ccccc2)[C@H]1c1c[nH]c2ccccc12	1633485	VXADAIHYNVMDPU-DOTOQJQBSA-N	296.757	3.863	50	40	CHGB	
Cc1ccc([S@](=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2Cl)cc1	197190793	DGKCHUVGSCHSNA-JFGISWHTSA-N	268.809	3.509	50	40	CHGB	
N#Cc1ccccc1C(=O)[C@@H](Cl)c1ccccc1	575361813	JSHHGORSRURLCQ-AWEZNQCLSA-N	255.704	3.721	50	40	CHGB	
Nc1nc(-c2ccc(Cl)cc2)c(N=C=S)s1	544006	GITFUFFOZQUVRX-UHFFFAOYSA-N	267.766	3.780	50	40	CHGB	
CCOc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1	1465753	MNGZLTHKTKNIRC-UHFFFAOYSA-N	291.778	3.914	50	40	CHGB	
Cc1ccc(-c2cc(Cl)nc(CCl)n2)cc1	62701742	BKMDTCKPHDUOIH-UHFFFAOYSA-N	253.132	3.844	50	40	CHGB	
COc1cccc(/C=C(/C#N)c2ccccc2F)c1OC	33730203	AHTCDEYSPHNSIA-RAXLEYEMSA-N	283.302	3.907	50	40	CHGB	
CCCOc1ccc(/C=C/C(=O)Cl)cc1Cl	72209102	FQIHTWZJIDMZEB-GQCTYLIASA-N	259.132	3.907	50	40	CHGB	
CCc1ccc2cc(CBr)cnc2c1	72226748	XFCSJNNMYSQLRQ-UHFFFAOYSA-N	250.139	3.692	50	40	CHGB	
COc1cc(C)c(C(=O)CCCCCl)cc1C	575358072	IBKXDROYOVPQSF-UHFFFAOYSA-N	254.757	3.904	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccccc2O)c(C)c1	5538500	LPEDYLHXDHUXQJ-GDNBJRDFSA-N	292.338	3.555	50	40	CHGB	
O=C(N/N=C/c1cccc(Cl)c1)c1ccccc1Cl	59693	GJZNVHWHYCAXHY-RQZCQDPDSA-N	293.153	3.757	50	40	CHGB	
C[C@H](Cl)C(=O)N1c2ccccc2[C@@H](C)CC1(C)C	545096	YTRNEGODBHOIKI-QWRGUYRKSA-N	265.784	3.933	50	40	CHGB	
C/C(N)=C(\C#N)c1csc(Nc2cc(C)cc(C)c2)n1	104843538	FDMKIEDXJWFFJT-QBFSEMIESA-N	284.388	3.717	50	40	CHGB	
CCc1ccc([C@H](NC(=O)CCl)c2cccs2)cc1	68583553	BWTPPNHZBWQELV-HNNXBMFYSA-N	293.819	3.755	50	40	CHGB	
N#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccccc1F	33752057	HVBMZGVOCOXKIB-XFFZJAGNSA-N	284.246	3.504	50	40	CHGB	
O=C(CCl)N[C@@H](c1ccccc1)c1cccc(Cl)c1	62146639	MOMPYSPOSDWLMO-HNNXBMFYSA-N	294.181	3.784	50	40	CHGB	in-vitro
CCOP(=O)(OCC)/C(C#N)=C/c1ccccc1O	1634969	RNSHZWCETVVMSB-FMIVXFBMSA-N	281.248	3.523	50	40	CHGB	
N#C/C(=C(/O)C(F)(F)F)c1nc2ccccc2s1	100810836	ZCSGVJUDOUIGBQ-TWGQIWQCSA-N	270.235	3.651	50	40	CHGB	
COc1ccc([N+](=O)[O-])cc1/C=C(/C#N)c1ccccc1F	107654205	QNMIZOMPPXJMBA-WQLSENKSSA-N	298.273	3.807	50	40	CHGB	
CCN(CC)CC1=C[C@H](O[Si](C)(C)C(C)(C)C)CC1=O	170024959	UEPOKNWIWRACBZ-AWEZNQCLSA-N	297.515	3.618	50	40	CHGB	
N#C/C(=C/c1ccc(Br)o1)c1cccc(C#N)c1	33748038	PKZCBXCYKHSBAE-GHXNOFRVSA-N	299.127	3.978	50	40	CHGB	
C/C(=N\NC(=O)C1CCCCC1)c1ccc(Cl)s1	17009377	BCCJOLWSJCGIEH-OQLLNIDSSA-N	284.812	3.822	50	40	CHGB	
CCCCCCCCCCSS(C)(=O)=O	2387152	DOBVPKYSENAWGJ-UHFFFAOYSA-N	252.445	3.820	50	40	CHGB	in-vitro
COc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1OC	141777874	AMWKGIUGUCIPOB-OAHLLOKOSA-N	290.746	3.867	50	40	CHGB	
CCc1ccc2nc(NC(=O)CCCCl)sc2c1	20133600	CHZZBPVJMZYFTM-UHFFFAOYSA-N	282.796	3.816	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccc(C)cc2)cc1C(=O)O	59485061	MXXRVUHDOYZXIH-DHDCSXOGSA-N	293.322	3.766	50	40	CHGB	
CSC(=C(C#N)C#N)[C@@H]1CCCCCCC1=C(C#N)C#N	104842822	BXLVHSGJSIWMBF-OAHLLOKOSA-N	296.399	3.965	50	40	CHGB	
COc1ccc(Oc2ccc(NC(=O)CCl)cc2)cc1	3156696	ZQSIQQIXWHGBKY-UHFFFAOYSA-N	291.734	3.665	50	40	CHGB	
O=C(NNc1ccccc1F)Nc1ccc(Cl)cc1	14199537	APBZNJRAVKEQMG-UHFFFAOYSA-N	279.702	3.628	50	40	CHGB	
Cc1cc(C)c(/C=C(\C#N)C(=O)Nc2nccs2)cc1C	7166994	IIBUCVCPQYDRLK-RIYZIHGNSA-N	297.383	3.614	50	40	CHGB	
C[Si](C)(C)OC(=O)c1ccc(O[Si](C)(C)C)cc1	195781410	XVCXIVAVMFNKDH-UHFFFAOYSA-N	282.488	3.892	50	40	CHGB	
CCc1cc(SC#N)cc(C)c1Br	45889814	DAUCAKYOEKWCHB-UHFFFAOYSA-N	256.168	3.893	50	40	CHGB	
CCO[C@H](O[Si](CC)(CC)CC)C(F)(F)F	627281306	JUFKGOYTCNUYHM-SECBINFHSA-N	258.356	3.933	50	40	CHGB	
C[C@@H]1C/C(=N\NC(=O)OC(C)(C)C)CC(C)(C)C1	17040978	UWHNZIMMXRGUEK-YMQUWAGYSA-N	254.374	3.713	50	40	CHGB	
N#C/C(=C/c1cccc(F)c1)c1cccc([N+](=O)[O-])c1	107949669	YXYNFUCFMROXSA-QPEQYQDCSA-N	268.247	3.798	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1ccccc1N1CCCCCC1	34776835	RFBMBVUFJSBPQC-GFCCVEGCSA-N	280.799	3.633	50	40	CHGB	
C1=CC(P(c2ccccc2)c2ccccc2)=CC1	77273476	BDSPPPBLRLVJBZ-UHFFFAOYSA-N	250.281	3.963	50	40	CHGB	in-vitro
C[C@H](Cl)C(=O)Nc1nc2ccc(Cl)cc2s1	19406473	PZKBMOXBFZNFPI-YFKPBYRVSA-N	275.160	3.516	50	40	CHGB	
O=C(CBr)c1ccc(-c2ccsc2)cc1	12370370	ZTZQYKSMNMDCKR-UHFFFAOYSA-N	281.174	3.993	50	40	CHGB	
CCC1(CC)Cc2ccccc2C(NC(=O)N(C)C)=C1C#N	15841407	QJSJXUQCTOYKBT-UHFFFAOYSA-N	297.402	3.555	50	40	CHGB	
Cc1ccc(C(=O)N/N=C2\CCCCc3ccccc32)cc1	4357196	HMRAMJJDPSJLTG-CZIZESTLSA-N	292.382	3.856	50	40	CHGB	
CCOc1cccc(NC(=O)/C(C#N)=C/c2ccsc2)c1	447581	HNAYWWUGFDXOOU-MDWZMJQESA-N	298.367	3.692	50	40	CHGB	
N#Cc1c(-c2ccc(F)cc2)csc1NC(=O)CCl	17023635	ZCEZPRBEAFSIFD-UHFFFAOYSA-N	294.738	3.603	50	40	CHGB	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccc(C)s1	4646795	JAWFYISTHHZGSC-XOTFQPJVSA-N	298.411	3.700	50	40	CHGB	
CC(C)(CCl)C(=O)c1c[nH]c2ccc(F)cc12	199769951	BERKSOXCBUFOMV-UHFFFAOYSA-N	253.704	3.755	50	40	CHGB	
Cc1cc2nc(/C(C#N)=C/c3ccc(O)cc3)[nH]c2cc1C	76536702	VDMGZPHSVKAICN-NTEUORMPSA-N	289.338	3.950	50	40	CHGB	
COc1cccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)c1	4149718	OUTYHQIXJXGTLR-NTEUORMPSA-N	289.338	3.944	50	40	CHGB	aggregator
CC(C)NC(=O)/C(C#N)=C\c1ccc(-c2ccc(F)cc2)o1	207880856	ORMHQNODPJWEAK-LCYFTJDESA-N	298.317	3.517	50	40	CHGB	
O=C(Cl)c1ccc(C(Cl)(Cl)Cl)cc1	1555763	LNIAVCRNJMPGGT-UHFFFAOYSA-N	257.931	3.892	50	40	CHGB	in-vitro
O=C(Nc1cccc(Cl)c1)Oc1cc(CCl)on1	4106393	NHXWHMZJQRBCSU-UHFFFAOYSA-N	287.102	3.678	50	40	CHGB	
CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccccc1	18323036	SFVOCPJKYNOLPR-RIYZIHGNSA-N	298.349	3.695	50	40	CHGB	
CC/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccccc1	13953978	XFJWPTFFMXCMNW-SAXGHGMBSA-N	292.382	3.721	50	40	CHGB	
ClCc1cnc(Oc2cnc3ccccc3n2)s1	43220379	VRVGCELOCBTQPF-UHFFFAOYSA-N	277.736	3.617	50	40	CHGB	
CC[C@H](Cl)C(=O)c1ccc(OC)c(C(F)(F)F)c1	575361080	QBGAOBZDXLOITA-VIFPVBQESA-N	280.673	3.914	50	40	CHGB	
Cc1ccccc1NNC(=O)c1oc2ccccc2c1C	10277819	FXERZUPSCFJMBX-UHFFFAOYSA-N	280.327	3.807	50	40	CHGB	
Cc1cc(/C=N/NC(=O)c2ccccc2)c(C)n1CC(C)C	6608123	LRFWMLPPAGRKHH-YBFXNURJSA-N	297.402	3.525	50	40	CHGB	
CC(C)(C)c1ccc(/C=N/NC(=O)C2CCCC2)cc1	15934204	DWAPMRQVZWYBJR-LDADJPATSA-N	272.392	3.624	50	40	CHGB	
CCOC(=O)NNc1c(Cl)cc(Cl)cc1Cl	1652019	ZOFAUZCDQWOECR-UHFFFAOYSA-N	283.542	3.720	50	40	CHGB	
CCC(CC)C(=O)SCCSCCCl	1668701	JYRRZNUQVMLLSW-UHFFFAOYSA-N	254.848	3.654	50	40	CHGB	
O=C(N/N=C/[C@@H]1C[C@H]2CC[C@@H]1C2)c1cccc2ccccc12	4975533	KFIUXNZZXXZIDB-CVFZQWPXSA-N	292.382	3.992	50	40	CHGB	
O=C(NNc1ccccc1C(F)(F)F)[C@@H]1C[C@H]2CC[C@H]1C2	106858640	IIEBCOBPOBKPBR-GARJFASQSA-N	298.308	3.585	50	40	CHGB	
CC(C)[C@@H](Br)C(=O)Nc1ccccc1Cl	4031985	TUPIKAJNTKNZCO-SNVBAGLBSA-N	290.588	3.698	50	40	CHGB	
O=C(Nc1ccccc1)c1ccc(CBr)cc1	4200393	BXQOVYZEWIPIKA-UHFFFAOYSA-N	290.160	3.834	50	40	CHGB	
N#C/C(=C/C=C/c1ccco1)c1nc2ccc(F)cc2[nH]1	408569221	ZPEBZBLTXYACFO-QIVOAQPKSA-N	279.274	3.915	50	40	CHGB	
O=C(Nc1cccc(F)c1)c1ccc(CCl)cc1	36929977	GPCGLNJMBXIHFR-UHFFFAOYSA-N	263.699	3.817	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccccc2)c1	5619573	AIKYHFHTWLFVNY-PTNGSMBKSA-N	262.312	3.541	50	40	CHGB	
CCc1cccc2c(/C=N/NC(=O)c3cccs3)c[nH]c12	3619868	CJRRLYKUKMYYMC-VCHYOVAHSA-N	297.383	3.556	50	40	CHGB	
CC(C)CCNC(=O)CCCC[C@H]1CCSS1	61470933	ODJSKLJHIDHNNB-LBPRGKRZSA-N	275.483	3.863	50	40	CHGB	biogenic
CC[C@@H](Cl)C(=O)c1ccc(Br)c(C)c1	306229434	KCYBARRKVLRLRN-SNVBAGLBSA-N	275.573	3.958	50	40	CHGB	
O=C(c1ccc2c(c1)OCCO2)[C@@H](Cl)c1ccccc1	211929026	ZOQKXARMTAKVIV-HNNXBMFYSA-N	288.730	3.621	50	40	CHGB	
N#CC(C#N)=Cc1ccc(N2CCC(c3ccccc3)=N2)cc1	5736128	ZBWAVXZTOKUFHP-UHFFFAOYSA-N	298.349	3.732	50	40	CHGB	
O=C(NNc1ccccc1)c1ccc(Cl)cc1Cl	1597768	YCLQKBNVDCEFLF-UHFFFAOYSA-N	281.142	3.750	50	40	CHGB	
O=P1(Cc2ccccc2)O[C@H]2CC(Cl)C[C@@H](C2)O1	1699248	RLOFNLGMZGOOGE-MWDZPIOTSA-N	286.695	3.955	50	40	CHGB	
Cc1ccc(/C(C#N)=C\c2ccc3c(c2)OCCO3)cc1	4501682	QZVRAPMGRJODQM-YBEGLDIGSA-N	277.323	3.830	50	40	CHGB	
CC1(C)[C@@H]2CC[C@@H](C2)[C@]1(C)/N=C1/O[C@@H](CCl)CS1	217451632	WOZMOUDIKWPRNW-WYFPIENESA-N	287.856	3.928	50	40	CHGB	
CCOC(=O)c1ccc(/N=C(/CCl)NC(C)(C)C)cc1	17123534	IGXRCHCZKUIXME-UHFFFAOYSA-N	296.798	3.520	50	40	CHGB	
O=C(N/N=C/c1ccc(Cl)s1)c1ccccc1Cl	6322832	JJMQZVICKKTXSH-VIZOYTHASA-N	299.182	3.819	50	40	CHGB	
C[C@@H]1CCC/C(=N\NC(=O)c2ccc(Cl)cc2)C1	5163278	RXKAJRZTOYXOCX-OIRDJALBSA-N	264.756	3.636	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2cccc(F)c2)cc1OC	2879218	GCKAJGCUMSTLKP-RIYZIHGNSA-N	283.302	3.907	50	40	CHGB	
Cc1ccc([C@H](Cl)C(=O)Nc2ccccc2)cc1	59366650	YEJCHXJCFXMLMY-AWEZNQCLSA-N	259.736	3.914	50	40	CHGB	
N#Cc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1F	575361834	MFQBTOHGFBNBOM-CQSZACIVSA-N	273.694	3.860	50	40	CHGB	
CC[C@@H](Br)c1c(F)cc(F)cc1F	58144742	ONEMFXDVWAYGHX-ZCFIWIBFSA-N	253.061	3.950	50	40	CHGB	
N#Cc1c(F)cccc1C(=O)[C@@H](Cl)c1ccccc1	575361910	ROCZYNSUNYVHRW-AWEZNQCLSA-N	273.694	3.860	50	40	CHGB	
Cc1cccc(-n2c(CCl)nc3ccccc3c2=O)c1C	16362172	MAAFTJMFTRTDIP-UHFFFAOYSA-N	298.773	3.741	50	40	CHGB	
N#C/C(=C\C=C\c1ccccc1)C(=O)Nc1ccc(F)cc1	15012440	QWQHVGLOOLXLOJ-DUEVJXGLSA-N	292.313	3.928	50	40	CHGB	
COc1ccc(/C=C(\C#N)C(=O)c2ccsc2)c(OC)c1	44028121	SHWJRJLVFHZFPW-NTUHNPAUSA-N	299.351	3.555	50	40	CHGB	
CSC(=C(C#N)C#N)[C@H]1CCCCC[C@H]1C(C#N)C#N	5527642	ARJANKKZJVXFRJ-KBPBESRZSA-N	284.388	3.511	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1)c1ccc2c(c1)CCCC2	5370423	XWOLSPHUVYHTRT-XSFVSMFZSA-N	292.382	3.719	50	40	CHGB	
CC1=CC(=C(C#N)C#N)C=C(C)N1Cc1ccccc1	3214940	WREDIYOABYIJMW-UHFFFAOYSA-N	261.328	3.654	50	40	CHGB	
C/C(CCc1ccccc1)=N\NC(=O)C1[C@H]2CCCC[C@H]12	100003535	WAUKWYJESPFVEF-HXNCVPNASA-N	284.403	3.548	50	40	CHGB	
Cc1occc1C(=O)N/N=C/c1cccc2ccccc12	228162	DSESAYNXBASOEQ-WOJGMQOQSA-N	278.311	3.505	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/C=C/c2ccco2)c(Cl)c1	13842611	BDRZYVZUWNQEKS-RJMXLKIRSA-N	288.734	3.670	50	40	CHGB	
C[C@H](Br)C(=O)c1ccc(Cl)cc1Cl	40933661	KQHLBMVGQBPSMT-YFKPBYRVSA-N	281.964	3.960	50	40	CHGB	
COC1CCC(/C(C#N)=C/C2CCC(N(C)C)CC2)CC1	1735493	HIKGMKHFSFJFPY-FOWTUZBSSA-N	290.451	3.762	50	40	CHGB	
Cc1cc(NC(=O)CCCCl)ccc1Br	19274701	RLYNBGXMQOVTTC-UHFFFAOYSA-N	290.588	3.715	50	40	CHGB	
O=C(CCCCCBr)c1ccc2c(c1)OCO2	144003700	QTALKQOVHHPSJT-UHFFFAOYSA-N	299.164	3.553	50	40	CHGB	
C[C@H]1CCC/C(=N/NC(=O)c2ccc(Cl)cc2)C1	13950249	RXKAJRZTOYXOCX-VQZCRYCJSA-N	264.756	3.636	50	40	CHGB	
C[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/C=C/c1ccccc1	6183348	SRCNOORJTMBYHL-QCLITQERSA-N	282.387	3.628	50	40	CHGB	
O=C/C=C(/Sc1nc2ccccc2[nH]1)c1ccccc1	51076552	REIGYQMFWSFJCP-XNTDXEJSSA-N	280.352	3.895	50	40	CHGB	
CCC/C(=N\NC(=O)c1ccoc1C)c1cccs1	4507147	WZBMSOCKLHKIRG-NTCAYCPXSA-N	276.361	3.584	50	40	CHGB	
N#C/C(=C\C=C/c1ccco1)c1nc2ccccc2[nH]1	6954042	BNBXTLFGWRFVOP-HOEQNPFGSA-N	261.284	3.776	50	40	CHGB	
O=C(CBr)c1ccccc1SC(F)(F)F	2243370	IMGNRCUHRINMSE-UHFFFAOYSA-N	299.111	3.876	50	40	CHGB	
O=C(O)[C@@H](Cl)[C@@H](Cl)c1ccc(Cl)cc1Cl	1685369	ATFWYCGKXOJEEK-YUMQZZPRSA-N	287.957	3.965	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1ccc(OCc2ccccc2)cc1	2650118	SWOIBPNEUOSMCR-LBPRGKRZSA-N	289.762	3.831	50	40	CHGB	
Cc1cccc(P(c2ccccc2)c2ccccc2)c1	104157706	BGUPWTFDMHDYIR-UHFFFAOYSA-N	276.319	3.753	50	40	CHGB	
O=C(N/N=C1/C[C@@H]2C=CC[C@@H]12)c1ccc(Cl)c(Cl)c1	4150439	BWEMBXIILURQFA-CXLJYZSNSA-N	295.169	3.675	50	40	CHGB	
Cc1c(CCBr)sc2nc3ccccc3n12	13755981	PYIZSBDQANBCQL-UHFFFAOYSA-N	295.205	3.795	50	40	CHGB	
ClCCCc1cc(Br)cc2c1OCC2	126462972	OBDSAGIUZMUFAZ-UHFFFAOYSA-N	275.573	3.555	50	40	CHGB	
Cc1ccc(C(=O)CCCCBr)cc1F	382712367	ZXOQCTXHOHLFRL-UHFFFAOYSA-N	273.145	3.882	50	40	CHGB	
Cc1cc(C)cc(NNC(=O)/C=C/c2cccs2)c1	10216112	ULQGFWMHHXTOIH-AATRIKPKSA-N	272.373	3.521	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1ccc(Br)c(OC)c1	308828551	SEIMPNOCBVIHCJ-SECBINFHSA-N	291.572	3.658	50	40	CHGB	
CC(C)c1ccc(CN(C(=O)CCl)C2CC2)cc1	32114312	ZSWOIRJDKWRORX-UHFFFAOYSA-N	265.784	3.540	50	40	CHGB	
O=C(c1c[nH]c2cc(Cl)ccc12)C(Cl)Cl	199742377	PIPWQAJOAVUCEJ-UHFFFAOYSA-N	262.523	3.808	50	40	CHGB	
C=C(C)C(=O)OCCC[Si](C)(C)O[Si](C)(C)C	195767085	NWBTXZPDTSKZJU-UHFFFAOYSA-N	274.509	3.552	50	40	CHGB	
CC(C)(C)CC(=O)/C(C#N)=C/c1csc(C2CC2)n1	63278874	HZIZROJCIYHISY-IZZDOVSWSA-N	274.389	3.933	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2cccc(O)c2)cc1C	15224264	XYWFAUROEITWQI-DHDCSXOGSA-N	292.338	3.555	50	40	CHGB	
CC1(C)[C@H]2CC[C@@]1(C)[C@@]1(C2)O[C@H](CCl)CS1	104209767	FXWUGCOTNRTMOK-YGNMPJRFSA-N	260.830	3.900	50	40	CHGB	
N#C/C(=C\c1cccc(Cl)c1)C(=O)NC1CCCCC1	1450972	IRRCMWIEVGAQQK-UKTHLTGXSA-N	288.778	3.696	50	40	CHGB	
Cc1ccc(C(=O)/C(C#N)=C/c2cccs2)cc1	9668282	JNNQMMRKKMIBSU-UKTHLTGXSA-N	253.326	3.846	50	40	CHGB	
Cc1cccc(/C=C(/C#N)C(=O)Nc2ccccc2F)c1	211420781	HGOCKGXEPSVBBS-UVTDQMKNSA-N	280.302	3.680	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2cccc(F)c2)cc1C	211429483	SCYCJSIQXQVAPL-DHDCSXOGSA-N	294.329	3.988	50	40	CHGB	
CCCN(C(=O)CCl)c1ccc2ccccc2c1	199758417	KKUSOXFPUGDBLW-UHFFFAOYSA-N	261.752	3.822	50	40	CHGB	
S=C=NCc1cc(Br)ccc1Cl	722363993	WVFDLHCDOYFEMJ-UHFFFAOYSA-N	262.559	3.705	50	40	CHGB	
CC/C(=N\NC(=O)c1cccc(C)c1)c1ccc(OC)cc1	369952	PBLMBKUWJRZEFA-HTXNQAPBSA-N	296.370	3.548	50	40	CHGB	
Cc1ccccc1/C=C(/C#N)C(=O)Nc1ccc(F)cc1	59116829	WZWXVYYLLJOZPN-UVTDQMKNSA-N	280.302	3.680	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C/c1ccc(Cl)cc1Cl	62697	VKHBLEHQVXQWQS-VIZOYTHASA-N	289.162	3.852	50	40	CHGB	
N#C/C(=C/c1ccc2c(c1)OCCO2)c1cccc(F)c1	409392839	NXARBMBPEAIPCF-ZSOIEALJSA-N	281.286	3.661	50	40	CHGB	
N#C/C(=C/C=C/c1ccccc1)S(=O)(=O)c1ccccc1	6529035	UWAWRDPLMNQNIH-DESBJYGPSA-N	295.363	3.581	50	40	CHGB	
Brc1ccccc1[C@H]1C[C@H]1Br	252484001	FLUHKJFOJSKGNO-VXNVDRBHSA-N	275.971	3.700	50	40	CHGB	
O=CNc1ccc2c(c1)[C@H](Br)c1ccccc1-2	2043116	XJZMVJZINHACTQ-CQSZACIVSA-N	288.144	3.720	50	40	CHGB	
O=C(N/N=C\C=C\c1ccccc1)c1cc2ccccc2o1	83323816	NQMNADHGGYMEBY-MUFYDRSQSA-N	290.322	3.862	50	40	CHGB	
Fc1ccc([C@H](Br)CCCl)cc1	100871565	HNXLAKQDNDOJMX-SECBINFHSA-N	251.526	3.891	50	40	CHGB	
Brc1cccc([C@@H]2C[C@@H]2Br)c1	252493610	NDUYKALWNBEPOW-IUCAKERBSA-N	275.971	3.700	50	40	CHGB	
C/C(CC(C)C)=N/NC(=O)Nc1ccccc1Cl	4771135	PPPVJCGTSGQEMC-YBEGLDIGSA-N	267.760	3.884	50	40	CHGB	
O=C(C#Cc1ccccc1)CCCCCBr	309497347	FADNCCTUVYNWNO-UHFFFAOYSA-N	279.177	3.563	50	40	CHGB	
O=C(NNc1c(Cl)cc(Cl)cc1Cl)C1CCC1	3303067	VTCMASJGIFDBDF-UHFFFAOYSA-N	293.581	3.890	50	40	CHGB	
CC(C)c1ccc(/C=N\NC(=O)Cc2ccccc2)cc1	33340004	BDGDSEKEXOUFHD-UYRXBGFRSA-N	280.371	3.503	50	40	CHGB	
Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C\c1ccco1	33557334	QOYSBRWHLVTPRO-XFXZXTDPSA-N	276.295	3.859	50	40	CHGB	
CCCN(C(=O)CCl)c1cccc2ccccc12	199758464	ZAOVOWDWIFZILA-UHFFFAOYSA-N	261.752	3.822	50	40	CHGB	
[C-]#[N+][C@H](CC(=O)OC)c1ccc(OCc2ccccc2)cc1	95697938	GQZOIRYLXHWMLZ-QGZVFWFLSA-N	295.338	3.789	50	40	CHGB	
C=C[C@@H](CCl)OC(=O)Nc1cccc(Cl)c1	1676292	QGCTXZQTQKRWJW-JTQLQIEISA-N	260.120	3.682	50	40	CHGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccccc1F	6218234	CVJCPSNNGSGNOA-UVTDQMKNSA-N	280.302	3.680	50	40	CHGB	
O=C(F)[C@](F)(Cl)c1ccc(C(F)(F)F)cc1	2540187	RWTWTFZJTYBGQD-QMMMGPOBSA-N	258.573	3.563	50	40	CHGB	
O=C(N/N=C\c1c(O)ccc2ccccc12)C1CCCCC1	17024039	VUEQRBPAMCJWEI-UNOMPAQXSA-N	296.370	3.576	50	40	CHGB	
Cc1ccc(C(=O)N/N=C\c2ccc3ccccc3c2)cc1	31723632	XSEOWISOQKPBKW-MOSHPQCFSA-N	288.350	3.912	50	40	CHGB	
O=C(CCCCCCCl)c1ccc([N+](=O)[O-])cc1	43210716	ZRAMRPCIWKYFQL-UHFFFAOYSA-N	269.728	3.967	50	40	CHGB	
CN(C)c1cccc(C(=O)CCCCBr)c1	382677492	YSDABGIWTICGAA-UHFFFAOYSA-N	284.197	3.501	50	40	CHGB	
O=C(CCCCCBr)c1ccccc1	138147428	HLSQAFNMHLLJRQ-UHFFFAOYSA-N	255.155	3.825	50	40	CHGB	
[N-]=[N+]=N[C@@H]1c2ccccc2CC[C@@H]1I	5049185	LZDGGORXKVAEKS-VHSXEESVSA-N	299.115	3.788	50	40	CHGB	
Cc1cc(C)c(/C=N/NC(=O)Nc2ccccc2)cc1C	8112482	IJVOCPIYLDVPTM-WOJGMQOQSA-N	281.359	3.767	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccsc3)nc2c1	107811324	WYFXWNIXFXCJMP-GHXNOFRVSA-N	265.341	3.997	50	40	CHGB	
Cc1ccc(-c2ccc(CBr)cc2)nc1	37597687	OGQKMBXHRGPLMT-UHFFFAOYSA-N	262.150	3.952	50	40	CHGB	
Cc1cccc(C)c1NC(=O)/C(C#N)=C\c1ccccc1O	408784640	VLXKZPLJTVNGIK-GDNBJRDFSA-N	292.338	3.555	50	40	CHGB	
CN(NC(=O)Nc1ccc(Cl)cc1)c1ccccc1	6638170	LHYARQRYBIIYQH-UHFFFAOYSA-N	275.739	3.513	50	40	CHGB	
Clc1ccc(Cl)c(CCBr)c1	55230845	SQFNBUBDSWRSOY-UHFFFAOYSA-N	253.954	3.931	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1ccc(N2CCCCCC2)cc1	36720511	YROLGNPSYPROFG-GFCCVEGCSA-N	280.799	3.633	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1	4697575	YPYMWZOHRTVWAH-VCHYOVAHSA-N	290.725	3.633	50	40	CHGB	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)NC1CCCCC1	1450781	BBVJKAAODARTPR-JLHYYAGUSA-N	288.778	3.696	50	40	CHGB	
O=C(CCl)N(Cc1ccc(F)cc1)C1CCCCC1	4218317	NAQMTZNBMPZGQY-UHFFFAOYSA-N	283.774	3.726	50	40	CHGB	
Cc1cc(Br)ccc1C(=O)[C@H](C)Cl	238423159	QAQRGCRNKLKTJG-ZETCQYMHSA-N	261.546	3.568	50	40	CHGB	
O=C(NNc1ccccc1F)Nc1cccc(Cl)c1	14201132	WDHHNJDGYAXSDX-UHFFFAOYSA-N	279.702	3.628	50	40	CHGB	
O=C(N/N=C1/CCCCc2ccccc21)c1cccs1	7737353	BHIXHYXMOCTXBC-VKAVYKQESA-N	284.384	3.609	50	40	CHGB	
N#C/C=C(/c1ccc(F)cc1)N1CCc2ccccc2C1	75105628	WLQNINDSCVBAMP-NVMNQCDNSA-N	278.330	3.748	50	40	CHGB	
O=C(CBr)Oc1ccc(-c2ccccc2)cc1	1621397	WDLXAQLTFOEYJG-UHFFFAOYSA-N	291.144	3.654	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccccc2F)cc1	6381769	HMWMLKVBSHJUTB-RAXLEYEMSA-N	253.276	3.898	50	40	CHGB	
CN(C)c1cccc(C(=O)CCCCCBr)c1	575358112	CPRLYNPFTSYDMR-UHFFFAOYSA-N	298.224	3.891	50	40	CHGB	
Fc1ccc(CBr)c(CBr)c1	59796807	BTAKGWBWUAVBGB-UHFFFAOYSA-N	281.950	3.616	50	40	CHGB	
CCOc1ccc(C(=O)NN=C2CCC(CC)CC2)cc1	5455790	ZMAOWGKPJHRPOS-UHFFFAOYSA-N	288.391	3.771	50	40	CHGB	
C/C(CCc1ccccc1)=N\NC(=O)C1[C@@H]2CCCC[C@@H]12	100003539	WAUKWYJESPFVEF-GWFRJOEUSA-N	284.403	3.548	50	40	CHGB	
N#C/C(=C\c1cccc(O)c1)c1nc2ccccc2o1	5072244	NZXIRCJNJLZLFX-XYOKQWHBSA-N	262.268	3.598	50	40	CHGB	
COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1C	193405091	CHWUUAMBRYWGNA-NTEUORMPSA-N	289.338	3.944	50	40	CHGB	
O=C(N/N=C/c1ccsc1)c1cccc2ccccc12	5704991	FQHGVUAONURBGT-LICLKQGHSA-N	280.352	3.665	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C\c1c(Cl)[nH]c2ccccc12	4473958	UCSKFJFEPPKXOZ-PXNMLYILSA-N	293.754	3.680	50	40	CHGB	
COc1cccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)c1	9263410	OUTYHQIXJXGTLR-ZROIWOOFSA-N	289.338	3.944	50	40	CHGB	
N#CC1=C[C@@H]2CC[C@@H]1c1c(F)c(F)c(F)c(F)c12	101048923	GJCULNQCRITVIK-FSPLSTOPSA-N	253.198	3.668	50	40	CHGB	
CCc1cc(SC#N)cc(CC)c1NC(=O)CCl	3289458	HNHGKDLYTVHWCX-UHFFFAOYSA-N	282.796	3.562	50	40	CHGB	
N#C/C=C/c1ccc(OCc2ccccc2C#N)cc1	33715530	XPHIHRBSPLRJAL-ONEGZZNKSA-N	260.296	3.674	50	40	CHGB	
O=CC(=C/c1cccs1)/C(C=O)=C\c1cccs1	6513081	RWIVBSCVLONITD-OXAWKVHCSA-N	274.366	3.674	50	40	CHGB	
FC(F)(Cl)[C@](F)(Cl)CCBr	71790015	ZKLSXROKZJZFCB-VKHMYHEASA-N	259.880	3.508	50	40	CHGB	
CC(C)[C@@H](CBr)COCc1ccccc1	56955832	ADRDHWGOETUEBH-ZDUSSCGKSA-N	271.198	3.870	50	40	CHGB	in-vitro
Fc1ccc(-c2ccc(CBr)cc2)nc1	113987576	OYAHFICQIKUCAL-UHFFFAOYSA-N	266.113	3.783	50	40	CHGB	in-vitro
COc1c(C)cc(C(=O)CCCCCl)cc1C	575358247	LEGBZCLHJRZBKX-UHFFFAOYSA-N	254.757	3.904	50	40	CHGB	
C/C(=N\NC(=O)OC(C)(C)C)c1cccc(Cl)c1	7947433	VIRWPZZXYSJWAL-OQLLNIDSSA-N	268.744	3.589	50	40	CHGB	
N#C/C(=C\c1csc(Br)c1)c1ccccn1	45110484	WJRJJSAJQJVEAF-BJMVGYQFSA-N	291.173	3.970	50	40	CHGB	
Cc1ccc(S[C@@H](C)C(=O)NN=C2CCCC2)cc1	409145568	QIDOIDBOKJDIAQ-LBPRGKRZSA-N	276.405	3.522	50	40	CHGB	
CCN(CC)c1ccc(C(=O)CCCCl)cc1	36202986	RZZBNLHTSHKCEX-UHFFFAOYSA-N	253.773	3.735	50	40	CHGB	
Cc1ccc(-c2nnc(SCCCCl)n2C)cc1	228975585	UHXJLPVNFFRRGM-UHFFFAOYSA-N	281.812	3.512	50	40	CHGB	
N#C/C(=C/c1c[nH]c2ccccc12)C(=O)NC1CCCCC1	237644	VJOQPNJPKJJPJD-RAXLEYEMSA-N	293.370	3.524	50	40	CHGB	
O=S(=O)(C[C@@H](Cl)c1ccccc1)c1ccc(F)cc1	1725520	AXZLTZWQQSOEJO-CQSZACIVSA-N	298.766	3.580	50	40	CHGB	
Cc1ccc(NC(=O)NNc2nc3ccccc3s2)cc1	3264899	HCLWBSLQQWCOCL-UHFFFAOYSA-N	298.371	3.753	50	40	CHGB	
Fc1ccc(CCCCI)cc1	101238518	VDPADOSWSHYSOR-UHFFFAOYSA-N	278.108	3.583	50	40	CHGB	
N#C/C(=C/c1ccccc1F)c1nc2ccc(F)cc2[nH]1	408568013	RMBIIYYDJFLGJQ-XFFZJAGNSA-N	281.265	3.905	50	40	CHGB	
CC(C)(C)[C@@H](Br)CCBr	242688246	VLYOBUPVBCEXQX-LURJTMIESA-N	257.997	3.581	50	40	CHGB	
Cl[C@@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)C12CC2	252515451	KCKKTTHXJDJMEK-AZEWMMITSA-N	282.425	3.817	50	40	CHGB	
CCOc1c(Cl)cc(Cl)cc1C(=O)Cl	57331996	MEJNIXXCFIRFDT-UHFFFAOYSA-N	253.512	3.771	50	40	CHGB	
[C-]#[N+][C@H](CCCCC)S(=O)(=O)c1ccc(C)cc1	102767937	LLASIUMLYUMVAO-AWEZNQCLSA-N	265.378	3.594	50	40	CHGB	
c1ccc(P2c3ccccc3Oc3ccccc32)cc1	100215178	KLLXAWLGJJIUSC-UHFFFAOYSA-N	276.275	3.551	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1F)c1ccc(Cl)s1	5164156	AKRFRPKVOLSJIL-LZYBPNLTSA-N	296.754	3.695	50	40	CHGB	
C/C(=N/NC(=O)c1cccc(Br)c1)C(C)(C)C	13943147	FWDCBVQJVVHWLA-DHDCSXOGSA-N	297.196	3.601	50	40	CHGB	
COc1cc(/C=C(/C#N)c2ccccc2)cc(OC)c1	17212293	MELXPLVGNPKXBN-NVNXTCNLSA-N	265.312	3.768	50	40	CHGB	
C[C@@H](Cl)C(=O)n1c2c(c3ccccc31)CCCC2	507553	SJXFVNHCKUNGQB-SNVBAGLBSA-N	261.752	3.788	50	40	CHGB	
C=CC[PH](CC=C)(c1ccccc1)c1ccccc1	104383009	XQXUFLBTBVDNQY-UHFFFAOYSA-N	268.340	3.759	50	40	CHGB	
CC[C@@H](Br)CCC(=O)c1ccccc1	95932709	OMNLSWMQCSBZCJ-LLVKDONJSA-N	255.155	3.823	50	40	CHGB	
COc1ccc(C(=O)CCCCBr)cc1C	394503025	CRBHLCFXQDRJHX-UHFFFAOYSA-N	285.181	3.752	50	40	CHGB	
N#C/C(=C/c1ccc(N2CCCC2)cc1)c1ccccn1	98054738	JHEIQDIEWRHXCH-SSZFMOIBSA-N	275.355	3.746	50	40	CHGB	
Cc1ccc(C)n1-c1cc(Cl)ccc1OC(=O)CCl	5659398	DRFOGYVGYRDEJK-UHFFFAOYSA-N	298.169	3.892	50	40	CHGB	
C[C@@H](Cl)C(=O)N1c2ccccc2[C@H](C)CC1(C)C	545095	YTRNEGODBHOIKI-GHMZBOCLSA-N	265.784	3.933	50	40	CHGB	
CC(C)N(Cc1ccc(Cl)cc1Cl)C(=O)CCl	79420181	SSJQWJZHRICQDX-UHFFFAOYSA-N	294.609	3.969	50	40	CHGB	
CCO[C@@H](O[Si](CC)(CC)CC)C(F)(F)F	627281307	JUFKGOYTCNUYHM-VIFPVBQESA-N	258.356	3.933	50	40	CHGB	
FC1(F)S[C@@H](Cl)C(Cl)(Cl)C1(F)F	5065306	GBDYUVHNEKYCNA-PVQJCKRUSA-N	263.470	3.700	50	40	CHGB	
O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)[C@@H](Cl)c1ccccc1	245225349	STHHGXBIOQJCIL-MHEUCROKSA-N	277.795	3.519	50	40	CHGB	
CCCC(=O)NN(Cc1ccccc1)c1ccccc1	3073573	QWUIRXFUTQSJSE-UHFFFAOYSA-N	268.360	3.525	50	40	CHGB	
C/C(=N\NC(=O)CSc1ccccc1)c1ccc(C)cc1	408768550	HADOFTCCAZGLCK-NBVRZTHBSA-N	298.411	3.628	50	40	CHGB	
CCOc1c(Cl)ccc(CBr)c1F	91252048	CSQVWQCEILWYKD-UHFFFAOYSA-N	267.525	3.773	50	40	CHGB	
CN(C)c1cccc(C(=O)[C@H](Cl)c2ccccc2)c1	575358212	IDDDWQNDPJNEHS-OAHLLOKOSA-N	273.763	3.915	50	40	CHGB	
Cc1ccsc1/C=C(\C#N)C(=O)N[C@H]1CCCC[C@@H]1C	3228543	WRISDJKAAQUUOV-RTMJOHLMSA-N	288.416	3.658	50	40	CHGB	
COc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1C	3616413	HFMKZBSVLFSEQA-RVDMUPIBSA-N	292.338	3.549	50	40	CHGB	
CCCCSC1=C(C#N)[C@@H](c2ccccc2)CC(=O)N1	12250583	AHSBSSWVYBWVNK-CYBMUJFWSA-N	286.400	3.559	50	40	CHGB	
N#C/C(=C\C=C/c1ccccc1)S(=O)(=O)c1ccccc1	12959773	UWAWRDPLMNQNIH-SLFJUGRTSA-N	295.363	3.581	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1ccc(N2CCCCCC2)cc1	36720509	YROLGNPSYPROFG-LBPRGKRZSA-N	280.799	3.633	50	40	CHGB	
COc1cccc(/C=C(/C#N)C(=O)Nc2cccc(C)c2)c1	5214804	OTZNSZDWGVNBGR-GDNBJRDFSA-N	292.338	3.549	50	40	CHGB	
N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1ccc(F)cc1	36184124	NZLNVIYONGTFRM-KPKJPENVSA-N	284.246	3.504	50	40	CHGB	
O=C(C#Cc1ccccc1)[C@@H](Cl)c1ccccc1	575362580	AYNILMYCTZZLIG-INIZCTEOSA-N	254.716	3.587	50	40	CHGB	
C[C@@H](Cl)C(=O)c1ccccc1OC(F)(F)C(F)F	575359925	ATWJMQPDYOIXFC-ZCFIWIBFSA-N	284.636	3.733	50	40	CHGB	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2ccoc2C)C1	358410	BTGCLWKWVOTLAF-SXXBIRCQSA-N	272.348	3.606	50	40	CHGB	
O=C(/C=C/c1ccccc1)N/N=C\c1ccccc1Cl	31723727	OXUFKZCQXWZJJP-DNUBFSQISA-N	284.746	3.504	50	40	CHGB	
O=C(c1ccc(F)cc1)c1ccc(CBr)cc1	5555624	WXLLULZQLLBAAU-UHFFFAOYSA-N	293.135	3.952	50	40	CHGB	
Cc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)Cl)c1	4293899	WXSHPSYDSRQNLW-UHFFFAOYSA-N	290.794	3.916	50	40	CHGB	
Clc1cccc(-c2cc(CBr)on2)c1	57568333	LINAJYANHJQXFP-UHFFFAOYSA-N	272.529	3.890	50	40	CHGB	in-vitro
N#C/C(=C\c1ccco1)c1nc(O)c2cc(Cl)ccc2n1	4426924	XFPRRLLXQDHTGX-RMKNXTFCSA-N	297.701	3.646	50	40	CHGB	
FC(F)(F)c1cccc(-c2noc(CCCCl)n2)c1	9256931	UZQNAQMFBAPIIJ-UHFFFAOYSA-N	290.672	3.927	50	40	CHGB	
CC1=CS/C(=C(C#N)\C=C2\C=Nc3ccccc32)N1	9954874	ZJKUVIOYKWBUJG-DQNIYQCBSA-N	265.341	3.719	50	40	CHGB	
Cc1ccc(NC(=O)CCCCl)cc1Br	41477477	OKADXQAWEDCFOP-UHFFFAOYSA-N	290.588	3.715	50	40	CHGB	
ClCCN(CCCl)Cc1ccc(Cl)cc1	95832245	RAPBJFPMEMZYHV-UHFFFAOYSA-N	266.599	3.620	50	40	CHGB	
Cc1ccc(C2=C(C#N)C(N)=C(C#N)C3=CCC[C@@H]32)c(C)c1	42448	ZEPAPKHDWPCMFJ-HNNXBMFYSA-N	287.366	3.667	50	40	CHGB	
CCCCC(=O)N/N=C(C)\C=C\c1ccccc1F	15962344	DAOSNPCWFXBBEQ-ATRNFBLSSA-N	262.328	3.521	50	40	CHGB	
CC(C)[C@@H](Br)c1ccc([C@H](C)C(=O)O)cc1	22053305	JMYFDQVXABRDFF-JOYOIKCWSA-N	285.181	3.967	50	40	CHGB	in-vitro
ClCCSCc1cc2c(cc1Cl)OCO2	1681878	ZZYGUOKCIVPMDT-UHFFFAOYSA-N	265.161	3.541	50	40	CHGB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)Cc1ccccc1)C2	103849205	SROCZDHTWXKAGL-POJSKFFVSA-N	284.403	3.548	50	40	CHGB	
C[C@@H](NC(=O)/C(C#N)=C/c1ccc(F)cc1)c1ccccc1	1103231	VBEZXNYWHAALCW-KWWJGWKXSA-N	294.329	3.610	50	40	CHGB	
COc1cccc(/C=C(/C#N)c2nc3ccc(F)cc3[nH]2)c1	408568666	VXXTTYRLSSHMPJ-GHXNOFRVSA-N	293.301	3.775	50	40	CHGB	
C[C@@H]1Sc2ccc(Cl)cc2C(Cl)=C1C=O	165142	DMZWQXPJXXDQLU-LURJTMIESA-N	259.157	3.983	50	40	CHGB	in-vitro
N#C/C(=C/c1cccc(Cl)c1)NC(=O)c1ccccc1	5946416	NQRUEQVHFQQXNY-GDNBJRDFSA-N	282.730	3.634	50	40	CHGB	
CCOc1ccc(NC(=O)/C(C#N)=C\c2cccs2)cc1	206228864	KETBTHKUHYFYFL-BENRWUELSA-N	298.367	3.692	50	40	CHGB	
CCOc1ccc(NC(=O)/C(C#N)=C\c2ccsc2)cc1	208734528	CEAPRHODHARCEV-LCYFTJDESA-N	298.367	3.692	50	40	CHGB	
N#C/C(=C/c1ccsc1)c1cccc([N+](=O)[O-])c1	107916354	BQAQAHRZQNARHD-SDQBBNPISA-N	256.286	3.720	50	40	CHGB	
COC(=O)/C(C#N)=C\c1ccc(-c2cccc(Cl)c2)o1	33702592	QNAKPDQJZWAQIR-FLIBITNWSA-N	287.702	3.680	50	40	CHGB	
O=[N+]([O-])c1cc(Cl)cc(CBr)c1Cl	38530094	XPFMDGKKMHNURO-UHFFFAOYSA-N	284.924	3.797	50	40	CHGB	
CCOC(=O)[C@@H](Cl)C(c1ccccc1)c1ccccc1	2048475	AFDSVXMLGUFKLG-INIZCTEOSA-N	288.774	3.989	50	40	CHGB	
CCCCCCC[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	2060155	YKWKRAXSVNMFEQ-GFCCVEGCSA-N	288.391	3.694	50	40	CHGB	
COc1ccc2cc(C(=O)[C@@H](C)Br)ccc2c1	39279414	XCOAABZEUNQHQG-SECBINFHSA-N	293.160	3.815	50	40	CHGB	
CCC(CC)=NNC(=O)CSCc1ccccc1Cl	20248359	ZRNBHQIVWUARIZ-UHFFFAOYSA-N	298.839	3.865	50	40	CHGB	
CCOc1cc(Cl)c(Cl)c(/C=C(\C)C=O)c1O	216783504	BNSNYIULONFEAP-QPJJXVBHSA-N	275.131	3.700	50	40	CHGB	
CN(CCCl)C1c2ccccc2-c2ccccc21	84858045	NERVJFDGDIPHLJ-UHFFFAOYSA-N	257.764	3.927	50	40	CHGB	
C[C@H]1C/C(=N/NC(=O)OC(C)(C)C)CC(C)(C)C1	5208181	UWHNZIMMXRGUEK-NVRAKJRWSA-N	254.374	3.713	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1ccc(N2CCCC2)c(Cl)c1	34776829	XNNFWLPMQCTRRG-SECBINFHSA-N	287.190	3.506	50	40	CHGB	
O=C(CCCl)Nc1ccc(Br)cc1Cl	37391702	VCLRXTRJGREVOH-UHFFFAOYSA-N	296.979	3.670	50	40	CHGB	
O=C(CCl)Nc1ccccc1Oc1ccccc1	505964	HPKJQYQYTRARFB-UHFFFAOYSA-N	261.708	3.656	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)c(C)c1)[C@H]1C[C@H]2CC[C@H]1C2	105395511	PTYDKAIWJIFAJF-HSGHTCRHSA-N	284.403	3.845	50	40	CHGB	
[C-]#[N+][C@@H](Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	104899919	ZCGUEIZSJNHLFH-QGZVFWFLSA-N	299.395	3.565	50	40	CHGB	
O=P(NC1CCCCC1)(c1ccccc1)c1ccccc1	509432	SNZIDTHPDPMWSM-UHFFFAOYSA-N	299.354	3.838	50	40	CHGB	biogenic
CCn1c(CCCCl)nc2cc(Cl)ccc21	37440873	RKFDBGXCVOOBRP-UHFFFAOYSA-N	257.164	3.881	50	40	CHGB	
CCCC[C@H]1C(C#N)=C(C)NC2=C1C(=O)CC(C)(C)C2	20218641	PYVKIQMLTVKMHS-LBPRGKRZSA-N	272.392	3.837	50	40	CHGB	
Cc1cccc(Cn2nc(C)c(N=C=S)c2C)c1	2536571	PDVYWDHNUCOWLW-UHFFFAOYSA-N	257.362	3.591	50	40	CHGB	
CCCCCCN(C(=O)CCl)c1ccccc1	1823576	SMNOCVUFCBKAEU-UHFFFAOYSA-N	253.773	3.839	50	40	CHGB	
Cc1ccc(CNC(=O)/C(C#N)=C/c2ccc(C)s2)cc1	370491	HMIZHVIYSXBPEX-OQLLNIDSSA-N	296.395	3.588	50	40	CHGB	
O=C(CCl)Nc1ccc(N2CCCCC2)c(Cl)c1	48513488	BJYZYQLYMFYUDE-UHFFFAOYSA-N	287.190	3.508	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccccc2NC(C)=O)cc1	16927719	XCRNBIASHBSRAK-PTNGSMBKSA-N	292.338	3.718	50	40	CHGB	
O=C/C(=C/Nc1ccccn1)c1nc2cc(Cl)ccc2o1	100929686	OEVJPMIWESOQHV-NTMALXAHSA-N	299.717	3.528	50	40	CHGB	
Cc1ccc(S(=O)(=O)C[C@@H](Cl)c2ccccc2)cc1	3181979	JOYVBMSWPWOTTM-OAHLLOKOSA-N	294.803	3.749	50	40	CHGB	
Cc1ccccc1-n1c(C)cc(C=C(C#N)C#N)c1C	21269991	LBMYHXYIAXKACR-UHFFFAOYSA-N	261.328	3.833	50	40	CHGB	
CCOC(=O)CC1=C(Cl)c2ccccc2N[C@@H]1Cl	227162989	KQSJVCIPLSZZPB-ZDUSSCGKSA-N	286.158	3.580	50	40	CHGB	
N#CS[C@H](C(=O)c1ccccc1)c1ccccc1	133306	GVHNHLDTXHQFNQ-HNNXBMFYSA-N	253.326	3.825	50	40	CHGB	
CCc1cc(Cl)cc2sc(NC(=O)CCl)nc12	20131798	PZIONTJNSRQFNA-UHFFFAOYSA-N	289.187	3.689	50	40	CHGB	
N#CS[C@H](C#N)Cc1cc(Cl)ccc1Cl	6541937	ALSNPAKUNKVOKI-VIFPVBQESA-N	257.145	3.642	50	40	CHGB	
C/C(=N\NC(=O)c1cccs1)c1ccc(Cl)s1	5621222	KPUDWNIXGGUSFO-NTUHNPAUSA-N	284.793	3.617	50	40	CHGB	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1ccco1	7516731	VMOSCYIAJAPYIB-INIZCTEOSA-N	288.306	3.651	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2nc3ccc(F)cc3[nH]2)cc1	408566943	JGTOABVMTOKBNY-WQLSENKSSA-N	293.301	3.775	50	40	CHGB	
C[C@@H]1CC(C)(C)N(C(=O)CCl)c2cc(F)ccc21	223826590	ACBRDBKWLZXLIJ-SECBINFHSA-N	269.747	3.683	50	40	CHGB	
COc1cc(/C=C(/C#N)c2ccccc2F)cc(OC)c1O	6735607	KONKWBREJZAOMC-GHXNOFRVSA-N	299.301	3.613	50	40	CHGB	
Cc1cc(C)c(/C=C(/C#N)C(=O)NC2CCCC2)c(C)c1	409191430	HFIUKTWXEZEQOV-GDNBJRDFSA-N	282.387	3.578	50	40	CHGB	
CC(C)(C)[Si](C)(C)OC/C=C\Br	216130473	UCIDEGAOIQBIAC-SREVYHEPSA-N	251.240	3.917	50	40	CHGB	
N#Cc1cccc(C(=O)[C@H](Cl)c2ccccc2)c1	575361695	GYMZEHGSCQZMIA-CQSZACIVSA-N	255.704	3.721	50	40	CHGB	
CCCCC/C(=N/NC(=O)c1ccco1)c1ccccc1	4359519	DFZUSIJGBMNXII-SDXDJHTJSA-N	284.359	3.994	50	40	CHGB	
N#C/C(=C/c1cccc(O)c1)C(=O)Nc1ccccc1Cl	211504281	NHFMYJBMRWSBKN-WQLSENKSSA-N	298.729	3.591	50	40	CHGB	
CC[C@@H]1CCC/C1=N\NC(=O)c1ccc(Cl)cc1	12404042	KMALRPAKRIVBSD-OIRDJALBSA-N	264.756	3.636	50	40	CHGB	
CCc1ccc(/C(C)=N/NC(=O)c2ccccc2C)cc1	5477243	LGORTRFNADMXJY-XMHGGMMESA-N	280.371	3.711	50	40	CHGB	
CCCCCC/C(=C\C=N\NC(N)=O)c1ccccc1	4547988	YMBKNJJOURSNED-PYEASBQRSA-N	273.380	3.695	50	40	CHGB	
N#C/C(=C/c1cccs1)c1nc2ccc(F)cc2[nH]1	408565884	CBXDNOVFQHZTMT-TWGQIWQCSA-N	269.304	3.828	50	40	CHGB	
Cc1cccc(/C=N/NC(=O)CCSc2ccccc2)c1	408726481	MJXSOQUJBOPVGT-QGOAFFKASA-N	298.411	3.628	50	40	CHGB	
N#C/C=C/c1ccccc1OCc1cccc(F)c1	33581846	TVNXXNMLUXULAL-QPJJXVBHSA-N	253.276	3.941	50	40	CHGB	
COc1cc(CBr)cc(C(F)(F)F)c1	38529817	HUXGOSMQAOCVGE-UHFFFAOYSA-N	269.060	3.609	50	40	CHGB	
COC(=O)/C(C#N)=C\c1ccc(-c2ccc(Cl)cc2)o1	4723279	MLZHPXBSCIXIDP-FLIBITNWSA-N	287.702	3.680	50	40	CHGB	
COc1c(C(=O)Cl)cc(-c2ccccc2)cc1[N+](=O)[O-]	57339975	ZTUJFXQUQNVENV-UHFFFAOYSA-N	291.690	3.649	50	40	CHGB	
C#CCOc1cccc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1	13426472	LSSPAVIZUVKSGH-PTNGSMBKSA-N	299.333	3.639	50	40	CHGB	
Cc1ccc(Cc2sc(NC(=O)CCl)nc2C)cc1	71378536	QSBRIZFWLRXFIY-UHFFFAOYSA-N	294.807	3.528	50	40	CHGB	in-vitro
Cc1ccc(NC(=O)C2=C(C#N)CCC2)cc1Cl	84182947	YSUDDCMPXRQPHN-UHFFFAOYSA-N	260.724	3.591	50	40	CHGB	
O=C(CCCCl)OC12CC3CC(CC(C3)C1)C2	408731097	IXHCJDVADOHZFS-UHFFFAOYSA-N	256.773	3.517	50	40	CHGB	
N#CC1=C[C@H]2CC[C@@H]1c1c(F)c(F)c(F)c(F)c12	45071092	GJCULNQCRITVIK-VDTYLAMSSA-N	253.198	3.668	50	40	CHGB	
CC(CBr)(C(F)(F)F)C(F)(F)F	1772490901	DUHKFXJVGZPZIP-UHFFFAOYSA-N	258.987	3.512	50	40	CHGB	
N#CC1=CN(Cc2ccccc2)[C@H](C#Cc2ccccc2)C=C1	1584472	BKRIZWWORZRMRX-OAQYLSRUSA-N	296.373	3.886	50	40	CHGB	
COc1ccc(C(=O)/C(C#N)=C\c2ccc(C)cc2)cc1	72235941	NPQZROZWBWJJKK-WJDWOHSUSA-N	277.323	3.794	50	40	CHGB	
CC(C)(CCl)C(=O)Oc1ccccc1Br	98096592	HLCSQWHQAHSYJV-UHFFFAOYSA-N	291.572	3.620	50	40	CHGB	in-vitro
Cc1cccc(NC(=O)/C(C#N)=C\c2ccccc2F)c1	213089822	LLJRVIGCXNTIDU-UVTDQMKNSA-N	280.302	3.680	50	40	CHGB	
COc1cc(/C=C(\C#N)C(=O)Nc2ccccc2)ccc1C	194518771	VBGVMPPDVBRBIV-XNTDXEJSSA-N	292.338	3.549	50	40	CHGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C/[C@@H]2CC=CCC2)cc1	44859845	QIPZZIYIRKUVJV-DSQDWWTGSA-N	287.384	3.533	50	40	CHGB	
CCCCOc1ccc(/C=N/NC(=O)c2ccccc2)cc1	3174563	REPRTVVQMYVWHP-XMHGGMMESA-N	296.370	3.629	50	40	CHGB	
N#C/C(=C/c1ccc(Cl)cc1)C(=O)NCc1ccccc1	16479931	ATDVCJFBNWTISS-GDNBJRDFSA-N	296.757	3.563	50	40	CHGB	
CCOC(=O)/C(C#N)=C(/C)Nc1ccc(Cl)c(Cl)c1	4264980	NLNJLPUCOSLKOU-NTMALXAHSA-N	299.157	3.766	50	40	CHGB	
Cc1csc(/C(C#N)=C\c2ccc(C)c([N+](=O)[O-])c2)n1	96843858	LFDXBBLWPVAGSS-XGICHPGQSA-N	285.328	3.732	50	40	CHGB	
CC(C)=CCCC1=CC[C@@H](/C(C)=N\NC(N)=O)CC1	15919596	WHFWQOLTYRCHGU-MTOJCTJASA-N	263.385	3.504	50	40	CHGB	
CC[C@@H](C)NC(=O)/C(C#N)=C/c1cccc2ccccc12	408814519	ROCICRVXDOTIAI-KWWJGWKXSA-N	278.355	3.661	50	40	CHGB	
Cc1cc(C)c(-c2csc(NC(=O)CCl)n2)cc1C	3337407	RBCDTBSGJJSPCC-UHFFFAOYSA-N	294.807	3.913	50	40	CHGB	
N#C/C(=C\c1cccc(Cl)c1)c1nnc2n1CCCCC2	7158907	RZFJIWGGORBCND-UKTHLTGXSA-N	298.777	3.722	50	40	CHGB	
CCCC[C@]12CCCC[C@@H]1CC/C(=N/NC(N)=O)C2	17376817	GZZMUKHLVQNHFE-PLDULLJGSA-N	265.401	3.561	50	40	CHGB	
Cc1ccsc1/C=C(\C#N)c1nc(O)c2ccccc2n1	26842496	FHWBGHJSLFPPFO-DHZHZOJOSA-N	293.351	3.770	50	40	CHGB	
Cc1nc(N2CCc3ccccc3C2)ccc1CCl	72224922	IHVVBGAYFIJDHD-UHFFFAOYSA-N	272.779	3.692	50	40	CHGB	
O=C(F)[C@@](F)(Cl)c1ccc(C(F)(F)F)cc1	15442341	RWTWTFZJTYBGQD-MRVPVSSYSA-N	258.573	3.563	50	40	CHGB	
CC(C)(C)[S@](=O)/N=C/CO[Si](C)(C)C(C)(C)C	169748246	GYWHPULLAAZCJG-WQMJKPAKSA-N	277.506	3.541	50	40	CHGB	
Clc1cc2c(cc1Cl)[C@H](Cl)N[C@@H](Cl)N2	199742894	YUGVIGXQYRRDQJ-SFYZADRCSA-N	271.962	3.768	50	40	CHGB	
Cc1sc(-c2ccc3c(c2)OCO3)nc1CCl	141325709	FPIGVRPGHYSSBW-UHFFFAOYSA-N	267.737	3.586	50	40	CHGB	
Cc1ccc(-c2ccc(/C=C/C(=O)Cl)o2)c([N+](=O)[O-])c1	15417172	VNAGAIZFBBFKDK-QPJJXVBHSA-N	291.690	3.942	50	40	CHGB	
C/C(=N\NC(=O)CSc1ccc(C)cc1)c1ccccc1	8515470	NLORCWBFKLBXKT-NBVRZTHBSA-N	298.411	3.628	50	40	CHGB	
COc1cc(/C=C(/C#N)c2ccccc2F)ccc1O	33557613	AVWUXUGNHILDKT-WQLSENKSSA-N	269.275	3.604	50	40	CHGB	
Cc1ccc(/C(C#N)=C/c2ccc([N+](=O)[O-])cc2)cc1	560305	FZQOKTIXXXNFSG-XNTDXEJSSA-N	264.284	3.967	50	40	CHGB	
CCOc1ccc(/C(C)=N/NC(=O)c2ccccc2C)cc1	6047937	PYKQRKHHMBELST-XMHGGMMESA-N	296.370	3.548	50	40	CHGB	
CCCCNC(=O)/C(C#N)=C/c1c(Cl)cccc1Cl	6558227	BMVSWYOSBWRPHM-CSKARUKUSA-N	297.185	3.817	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1ccc(OC(F)F)c(Cl)c1	4219009	YKTCYMMCIFXVIR-RXMQYKEDSA-N	284.089	3.507	50	40	CHGB	
C#CCOc1cccc(/C=C(/C#N)c2ccccc2)c1	409360239	DKVSMJZQHYBZGC-ATVHPVEESA-N	259.308	3.763	50	40	CHGB	
O=C(O)[C@@H](Br)c1ccc(Cl)c(Cl)c1	85221049	IACGHLYHQNBYMP-ZETCQYMHSA-N	283.936	3.514	50	40	CHGB	
Fc1c(F)c(F)c([C@H](F)CBr)c(F)c1F	95470366	DTLMZZHYWHCEJO-UWTATZPHSA-N	293.004	3.788	50	40	CHGB	
N#C/C(=C\c1c[nH]c(-c2ccccc2)n1)c1ccccn1	35076833	XVCFEETURBSWHJ-GXDHUFHOSA-N	272.311	3.536	50	40	CHGB	
N#C/C(=C/c1cccc(F)c1)C(=O)Nc1ccccc1F	59117188	ZLAGUJALYPKFJD-WQLSENKSSA-N	284.265	3.510	50	40	CHGB	
Cc1cccc(C)c1NC(=O)/C(C#N)=C\c1ccc(O)cc1	211472231	DDSODFXMCYTTHV-GDNBJRDFSA-N	292.338	3.555	50	40	CHGB	
ClCCN(CCOc1ccccc1)Cc1ccccc1	95832202	VPQDAMSKYJKQPT-UHFFFAOYSA-N	289.806	3.806	50	40	CHGB	
Fc1cc(OCC(F)(F)F)ccc1CBr	404021666	UBVWQISKYVXFRI-UHFFFAOYSA-N	287.050	3.662	50	40	CHGB	
CCCC[P@@](=O)(Cl)N(CCCl)CCCl	104390801	GVKUZMOTXUKIKW-CQSZACIVSA-N	280.563	3.998	50	40	CHGB	
O=C(Nc1cc(F)ccc1F)c1ccc(CCl)cc1	37343023	QRLANGBLPOFEAE-UHFFFAOYSA-N	281.689	3.956	50	40	CHGB	
CC(C)(C)c1ccc(-c2cc(NC(=O)CCl)[nH]n2)cc1	8566601	VBMZNENGXUNEBM-UHFFFAOYSA-N	291.782	3.552	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccccc2F)cc1C	59133115	KXNVCDQINOYESF-GDNBJRDFSA-N	294.329	3.988	50	40	CHGB	
CCC(CC)=NNC(=O)CSCc1ccc(Cl)cc1	20248076	KTNCCKGNCJOITL-UHFFFAOYSA-N	298.839	3.865	50	40	CHGB	
CCCCNC(=O)NC1=C(C#N)C(C)(C)Cc2ccccc21	15841399	AAEBUZJUXIPRQZ-UHFFFAOYSA-N	297.402	3.603	50	40	CHGB	
Cc1c(Cl)cccc1NC(=O)[C@H](Cl)[C@H](C)Cl	4852108	QKUHTDYZQVQXKW-OIBJUYFYSA-N	280.582	3.822	50	40	CHGB	
CC(C)=CCC/C(C)=C/C=N/NC(=O)c1ccc(O)cc1	1946620	QITPEDDGEMKWFR-JOEZZVDMSA-N	286.375	3.801	50	40	CHGB	
Cc1ccc(S[C@@H](C)C(=O)N/N=C/c2ccccc2)cc1	409121936	ZFRHPUDUMDLGHN-QCUKBLKESA-N	298.411	3.626	50	40	CHGB	
CC[C@@H](c1ccccc1)N(C(=O)CCl)C(C)C	79418714	YUJBIVTVTYNAON-ZDUSSCGKSA-N	253.773	3.614	50	40	CHGB	
Cc1ccc(F)cc1C(=O)CCCCBr	382704926	RTWRLGWADCKYFJ-UHFFFAOYSA-N	273.145	3.882	50	40	CHGB	
COc1ccc(C(=O)CCCCBr)cc1F	394532573	ZEPOIVSAZZUULY-UHFFFAOYSA-N	289.144	3.582	50	40	CHGB	
Cc1ccc(-c2csc(NC(=O)[C@H](C)Cl)n2)cc1	3268087	TUYKCGYKNFKCRZ-VIFPVBQESA-N	280.780	3.684	50	40	CHGB	
CC(/C=N/NC(=O)c1ccc(C)cc1)=C\c1ccccc1	17007954	LCIXICMFEFQRGT-CAOIWOLBSA-N	278.355	3.814	50	40	CHGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C/c2ccccc2C)cc1	1788486	CVDOJXVAKGXKEJ-GZTJUZNOSA-N	297.379	3.642	50	40	CHGB	
Cc1ccc(C)c(/C=N/NC(=O)c2ccccc2Cl)c1	3282727	XECXUVJMNINUPX-VCHYOVAHSA-N	286.762	3.721	50	40	CHGB	
COc1ccc(Cl)cc1NC(=O)N/N=C(/C)CC(C)C	5068840	QPNDOXLWZHHRPP-YVLHZVERSA-N	297.786	3.892	50	40	CHGB	
Cc1ccc(CN(CCCl)CCCl)c(C)c1	1684843	YCXAWTPJLXEZEK-UHFFFAOYSA-N	260.208	3.583	50	40	CHGB	
C[C@H](Br)C(=O)c1cccc(C(F)(F)F)c1	34102948	SEQCPLOHECELDR-LURJTMIESA-N	281.071	3.672	50	40	CHGB	
Cc1ccc2nc(/C(C#N)=C/c3ccccc3O)[nH]c2c1	4066941	XONBKNSFGIRJIL-UKTHLTGXSA-N	275.311	3.641	50	40	CHGB	
CCOC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1	6497440	PGRGHDKSKHFSFM-SFQUDFHCSA-N	284.315	3.559	50	40	CHGB	
CC(C)(C)C[C@@H](Br)CCBr	252506624	WBRZFMGUKVATBS-ZETCQYMHSA-N	272.024	3.971	50	40	CHGB	
O=C(CCl)N[C@@H](c1ccccc1)C1CCCCC1	62146673	IITQKRYHVBAQKP-HNNXBMFYSA-N	265.784	3.663	50	40	CHGB	
C=C(C)CP(=O)(c1ccccc1)c1ccccc1	1562936	RCWWYPZJAUZECZ-UHFFFAOYSA-N	256.285	3.577	50	40	CHGB	
Cl[C@@H]1[C@H](Cl)[C@@H]2[C@@H]3C=C[C@@H](c4ccccc43)[C@@H]12	104279481	JAAZITGSMWHCGF-LEZGYBIHSA-N	251.156	3.898	50	40	CHGB	
Clc1cccc(CCBr)c1Cl	55230842	FDYYGZOWHGEICH-UHFFFAOYSA-N	253.954	3.931	50	40	CHGB	
Cc1ccccc1/C=C(/C#N)c1ccc(C(=O)O)cc1	408543660	PTEHZLNTFVELBQ-YBEGLDIGSA-N	263.296	3.757	50	40	CHGB	
CCc1c(C)c2cc(OCCCCl)ccc2oc1=O	226792713	BSPSFPFPIJFOPN-UHFFFAOYSA-N	280.751	3.672	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/[C@@H](C)c2ccccc2)cc1	5277327	SESPESVCVINLSA-CRRKTRLDSA-N	266.344	3.514	50	40	CHGB	
[C-]#[N+][C@H](Cc1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	104899913	ZCGUEIZSJNHLFH-KRWDZBQOSA-N	299.395	3.565	50	40	CHGB	
COc1ccc(OC)c(/C=C(/C#N)c2cccc(C#N)c2)c1	408567949	QUJISHPGDLYJCQ-SXGWCWSVSA-N	290.322	3.640	50	40	CHGB	
N#Cc1ccc(-c2cccc(F)c2)nc1CBr	95098070	HOOWOYOCQHZNOO-UHFFFAOYSA-N	291.123	3.654	50	40	CHGB	
N#C/C(=C\Nc1cccc(Cl)c1)C(=O)Nc1ccccc1	57414002	PMNHISLVIDNEKS-VAWYXSNFSA-N	297.745	3.798	50	40	CHGB	
C[C@H](/C=N\NC(=O)c1ccc(Cl)cc1)c1ccccc1	4775435	CGMWRBNDMNMWCF-OTWJJXBCSA-N	286.762	3.859	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccccc2F)cc1	57395800	SCEXWBWRCTWFBY-UVTDQMKNSA-N	280.302	3.680	50	40	CHGB	
O=C(N/N=C/c1ccsc1)c1cccc(C(F)(F)F)c1	4544618	WWUJFXZBYDTBNK-REZTVBANSA-N	298.289	3.531	50	40	CHGB	
Cc1ccc(NNC(=O)c2ccc(F)cc2)cc1Cl	9501292	VOKFTFHAUVOQPG-UHFFFAOYSA-N	278.714	3.544	50	40	CHGB	
O=C(Cl)c1ccc(F)c(Oc2ccccc2)c1	34266701	KDIKNGWWPDQMCU-UHFFFAOYSA-N	250.656	3.997	50	40	CHGB	
CCCCCCCC[C@H](Br)C(=O)OC	1652292	BTVBXISZWGMHEN-JTQLQIEISA-N	265.191	3.674	50	40	CHGB	
FC(F)(F)C(F)(F)C(F)(F)[C@H](Cl)CCl	103527203	PXVLLIXMQNNYBT-UWTATZPHSA-N	266.971	3.666	50	40	CHGB	
CCOc1ccc(C(=O)N/N=C/C=C/c2ccccc2)cc1	5465337	HIQYLTBPWQBELR-NIVQLRFDSA-N	294.354	3.514	50	40	CHGB	
Cc1cc(C(=O)N/N=C/c2ccc(C(C)(C)C)cc2)c(C)o1	228287	GYMJDZVQVPSRPE-YBFXNURJSA-N	298.386	3.958	50	40	CHGB	
COc1ccc(OC)c(C(=O)[C@H](Cl)c2ccccc2)c1	211931635	XEFVLQDFIBJOQO-OAHLLOKOSA-N	290.746	3.867	50	40	CHGB	
O=C(O)CCCCCCC[C@@H](F)CBr	59115368	RTCGTNYGPIMFOI-SECBINFHSA-N	269.154	3.535	50	40	CHGB	
Cc1ccsc1/C=C(\C#N)C(=O)Nc1ccccc1F	5068693	KOHLVUHTIUYATE-DHZHZOJOSA-N	286.331	3.741	50	40	CHGB	
CCc1ccc(/C(C)=N/NC(=O)c2ccc(F)cc2)cc1	5667301	LQASQKRZBPHZIW-XDHOZWIPSA-N	284.334	3.542	50	40	CHGB	
O=C(N/N=C/c1cccc2ccccc12)Nc1ccccc1	357747	GQWOEGOKMIPXJO-CPNJWEJPSA-N	289.338	3.995	50	40	CHGB	
O=[N+]([O-])C1c2ccccc2C(Cl)c2ccccc21	1608867	IJHINNYNYMRJDP-UHFFFAOYSA-N	259.692	3.694	50	40	CHGB	
ClCc1nc([C@@H]2CCCc3c2[nH]c2ccccc32)no1	12360262	IAQKLUQFGVTPPF-LLVKDONJSA-N	287.750	3.758	50	40	CHGB	
COC1(c2ccccc2)[C@@H]2CCC[C@@H]1C2Br	100547444	PVKNBKWXMADOSB-IWMBGFJWSA-N	281.193	3.722	50	40	CHGB	
CCCCCCOc1ccc(/C=N/NC(=O)C2CC2)cc1	15934116	FKQMETAEHPQNHN-QGOAFFKASA-N	288.391	3.506	50	40	CHGB	
C/C(=N\NC(=O)[C@H](C)Sc1ccccc1)C(C)(C)C	4117827	PGPAYCBBADOHNO-NRMVZKHRSA-N	278.421	3.705	50	40	CHGB	
CCN(CC)c1ccc(C=C(C#N)C#N)c(OC(C)C)c1	5794871	PHHHCEUWHANUTM-UHFFFAOYSA-N	283.375	3.751	50	40	CHGB	
CC(C)=CCC[C@H](C)CCC/C(C)=N\NC(N)=O	13575538	MCXXQSSIHYOZEK-OFEBGVABSA-N	253.390	3.583	50	40	CHGB	
Cc1c(Cl)cccc1NC(=O)[C@@H](Cl)[C@@H](C)Cl	4852106	QKUHTDYZQVQXKW-XCBNKYQSSA-N	280.582	3.822	50	40	CHGB	
COc1ccc(/C=C\C=C(/C#N)C(=O)C(C)(C)C)cc1	33678841	UYLYGFLKGRKDLI-NTBKVEBNSA-N	269.344	3.774	50	40	CHGB	
C[C@@H](NC(=O)/C(C#N)=C\c1cccc(F)c1)c1ccccc1	6587429	LGICHIRRVQQJRB-YDRQLGOLSA-N	294.329	3.610	50	40	CHGB	
CCCCCN(CCCCC)C(=O)[C@H](C)Br	1706723	QZIQISSNRJAXDB-LBPRGKRZSA-N	292.261	3.979	50	40	CHGB	
COc1cc(OC)cc(C(=O)[C@@H](Cl)c2ccccc2)c1	211933471	PCIALXUUGVWIDH-HNNXBMFYSA-N	290.746	3.867	50	40	CHGB	
CC(/C=N/NC(=O)c1ccccc1C)=C\c1ccccc1	375420	QHMRVTITAPMGAX-QQWZAAIYSA-N	278.355	3.814	50	40	CHGB	
C[C@@H]1CCc2c(c3ccccc3n2C(=O)CCl)C1	543920	XPSHOQZAOPEZGZ-SNVBAGLBSA-N	261.752	3.645	50	40	CHGB	
CCOc1ccc(NC(=O)/C(C#N)=C/[C@H]2CC=CCC2)cc1	1452665	ABGMSJUGOCDSPS-YEQVNJDRSA-N	296.370	3.830	50	40	CHGB	
Br[C@@H]1[C@H](Br)C[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]12	104057390	XPLIAANQNFCYMM-HQBQHRAMSA-N	294.030	3.579	50	40	CHGB	
Cc1ccc(CC(=O)N/N=C/C=C/c2ccccc2)c(C)c1	20194515	JISVHGIOYVUIGK-XCHVBMRISA-N	292.382	3.661	50	40	CHGB	
Cc1ccccc1/C=C(\C#N)C(=O)Nc1ccccc1	81163	NGVWSLDGZLDSGV-RVDMUPIBSA-N	262.312	3.541	50	40	CHGB	
CCCCc1ccc(NC(=O)CCCCl)cc1	6043145	BZMUWOHBSMAHCB-UHFFFAOYSA-N	253.773	3.987	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1ccc(N(CC)CC)cc1	575358126	KPCJRHTXORRGQR-CYBMUJFWSA-N	253.773	3.733	50	40	CHGB	
COc1cc(/C=C/C#N)ccc1OCc1cccc(F)c1	107568956	VZQJCMWGEASOAB-HWKANZROSA-N	283.302	3.950	50	40	CHGB	
C[C@]12CCCC[C@@H]1[C@H]2C(=O)N/N=C\c1ccccc1Cl	408718759	GTJONIFXFDUNPR-IPFAHNDISA-N	290.794	3.616	50	40	CHGB	
CN(C)c1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1	12367925	SHZAKAMMDOHBMT-KAMYIIQDSA-N	288.354	3.693	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1cc(Cl)ccc1N1CCCC1	34776804	SFEWJBLUXGWJOW-SECBINFHSA-N	287.190	3.506	50	40	CHGB	
CC(C)CCC[C@H](C)N(CCCl)CCCl	1637918	OKKVCDLWIIOPHU-LBPRGKRZSA-N	254.245	3.981	50	40	CHGB	
O=C(SCCSCCCl)c1ccccc1	1667160	NFSIILQBFXHFBU-UHFFFAOYSA-N	260.811	3.532	50	40	CHGB	
O=C(CCCCCBr)c1ccc(F)cc1	38956253	GHKZGGQKJNIBGL-UHFFFAOYSA-N	273.145	3.964	50	40	CHGB	
O=C(Nc1ccc(Cl)cc1Cl)C(Cl)Cl	5567921	ILYNAJXMLCGKHL-UHFFFAOYSA-N	272.946	3.736	50	40	CHGB	
CN[C@@H](C)CC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2Br	256331031	WARBFBZIVXACJQ-TXTBEWNHSA-N	286.257	3.574	50	40	CHGB	
CCOc1ccc(NC(=O)/C(C#N)=C/[C@@H]2CC=CCC2)cc1	1452663	ABGMSJUGOCDSPS-FQZGENGWSA-N	296.370	3.830	50	40	CHGB	
[N-]=[N+]=N[C@H]1c2ccccc2CC[C@@H]1I	5049189	LZDGGORXKVAEKS-UWVGGRQHSA-N	299.115	3.788	50	40	CHGB	
Cc1ccc(CSCC(=O)NN=C2CCCCC2)cc1	59473754	QTDNIQCXLJNYAV-UHFFFAOYSA-N	290.432	3.665	50	40	CHGB	
CCOC(=O)NN=C1CCC(C(C)(C)CC)CC1	5428418	ZDNPVQHPOMPWLN-UHFFFAOYSA-N	254.374	3.715	50	40	CHGB	
O=C(N/N=C/c1c2ccccc2cc2ccccc12)C1CC1	511027	QVVKPGKRJBNVNC-UDWIEESQSA-N	288.350	3.853	50	40	CHGB	
N#C[C@]1(C(=O)Cl)CC2c3ccccc3C1c1ccccc12	4866746	WABLWDVEQZUMTO-LEOMRAHMSA-N	293.753	3.943	50	40	CHGB	
ICC12CC3CC(CC(C3)C1)C2	84844754	AGIWPLUWFDFEJS-UHFFFAOYSA-N	276.161	3.638	50	40	CHGB	
CC(=O)c1ccc(CBr)c(Br)c1	95616826	YCYQORKDKUHNBO-UHFFFAOYSA-N	291.970	3.547	50	40	CHGB	
ClC/C(=N/N1CCCCCC1)c1ccccc1	5052771	JUAOGNZTVXFKTO-PEZBUJJGSA-N	250.773	3.506	50	40	CHGB	
N#C/C(=C/Nc1ccccn1)c1nc2cc(Cl)ccc2o1	5338747	MYFYDCSRXYCDSD-KTKRTIGZSA-N	296.717	3.853	50	40	CHGB	
C/C(CCc1ccccc1)=N/NC(=O)CCc1ccccc1	13140001	LKEMKYPWMKYHLD-SILNSSARSA-N	294.398	3.744	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)o1	111458921	MDGGMPBCAXYMNW-NTEUORMPSA-N	280.327	3.751	50	40	CHGB	
COc1cc(/C=C(\C#N)c2ccccc2)ccc1OCC#N	409379414	XCOKSPLXGCCPRX-LFIBNONCSA-N	290.322	3.662	50	40	CHGB	
Cc1ccc(C(=O)CCCCBr)s1	382677409	YKNCHWIRBBFUIJ-UHFFFAOYSA-N	261.184	3.804	50	40	CHGB	
FC(F)c1ccc(N(CCCl)CCCl)cc1	575629337	QXPJABJHUBJLMU-UHFFFAOYSA-N	268.134	3.908	50	40	CHGB	
COc1ccc(C=O)cc1O[Si](C)(C)C(C)(C)C	195493764	RYTUEPCRTPXDLU-UHFFFAOYSA-N	266.413	3.892	50	40	CHGB	in-vitro
CC/C(=N\NC(=O)c1cccc(Cl)c1)c1ccccc1	12402000	SWOXBGQRICYKEA-OBGWFSINSA-N	286.762	3.884	50	40	CHGB	
O=C(Cl)/C(F)=C(/F)C(F)(C(F)(F)F)C(F)(F)F	97950169	PYVIQEVVGYYAJJ-UPHRSURJSA-N	294.500	3.735	50	40	CHGB	
COC(=O)/C(C#N)=C/c1ccc(N(C)c2ccccc2)cc1	20219940	DDUPNPRCAVOPHX-NTCAYCPXSA-N	292.338	3.534	50	40	CHGB	
Cc1c(Cl)cccc1NC(=O)[C@H](Cl)[C@@H](C)Cl	4852104	QKUHTDYZQVQXKW-GMSGAONNSA-N	280.582	3.822	50	40	CHGB	
CN1C=C(C#N)CC[C@@H]1Sc1ccc(Cl)cc1	6375757	CZWUWLUBVQMALK-ZDUSSCGKSA-N	264.781	3.891	50	40	CHGB	
CC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1	566669	ZQPDFCOOIHDLBD-FRKPEAEDSA-N	297.141	3.723	50	40	CHGB	
CC(C)/C(=N\NC(=O)Nc1ccccc1)c1ccccc1	12403594	DRIXUDKWBWZWDT-KNTRCKAVSA-N	281.359	3.868	50	40	CHGB	
C=CCN(C(=O)CCl)c1nc(-c2ccccc2)cs1	3888146	IFSQSYQOBQFKLN-UHFFFAOYSA-N	292.791	3.568	50	40	CHGB	
O=C1ON=C(CCl)/C1=C\c1ccc(Cl)cc1Cl	34926706	JGRJKYICZWIMAU-FPYGCLRLSA-N	290.533	3.528	50	40	CHGB	
FC(F)(F)C(F)(F)C(F)(F)[C@@H](Cl)CCl	103527199	PXVLLIXMQNNYBT-REOHCLBHSA-N	266.971	3.666	50	40	CHGB	
C[C@@H](NC(=O)/C(C#N)=C/C=C/c1ccco1)c1ccccc1	6183595	YNUSIIWOLGSJEO-UIBVLZFESA-N	292.338	3.620	50	40	CHGB	
N#CSc1ccc(Nc2ncnc3ccccc23)cc1	11906943	LSBLKLXWJRJGBF-UHFFFAOYSA-N	278.340	3.947	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccsc2)c1	111680202	HUCBNUJYOFCHIQ-JYRVWZFOSA-N	268.341	3.602	50	40	CHGB	
C/C=C\CP(=O)(c1ccccc1)c1ccccc1	98175047	WVFNPHQWJGLLMT-IHWYPQMZSA-N	256.285	3.577	50	40	CHGB	
O=C(CBr)c1cc(Cl)c(F)c(Cl)c1	97437868	WJJUOEPNZSCSKT-UHFFFAOYSA-N	285.927	3.710	50	40	CHGB	
COc1cccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)c1	103141308	PLDQWLAXDKCXLA-GDNBJRDFSA-N	292.338	3.549	50	40	CHGB	
N#Cc1ccc(Oc2ccc(C(=O)Cl)cc2)cc1	3160451	LWWYBZRGDBDSDF-UHFFFAOYSA-N	257.676	3.730	50	40	CHGB	
COc1cccc(C(F)(F)F)c1CBr	38529858	WJUBRZQZRVVXBG-UHFFFAOYSA-N	269.060	3.609	50	40	CHGB	
Cc1nc(-c2ccc(F)cc2)cc(C(=O)Cl)c1C	685936819	AZSPNODKEQWDDL-UHFFFAOYSA-N	263.699	3.884	50	40	CHGB	
COc1c(Br)cc(Cl)cc1C(=O)CCl	20283935	WMOZLZXSDTWFCQ-UHFFFAOYSA-N	297.963	3.533	50	40	CHGB	
BrCC[C@H](Br)c1ccccc1	100068500	RSAHLRQANLPURU-VIFPVBQESA-N	277.987	3.908	50	40	CHGB	
CCCCOc1cc(CC(=O)CCl)ccc1Cl	1505840457	HRRBVONGBMGRGS-UHFFFAOYSA-N	275.175	3.869	50	40	CHGB	
Cc1cccc(N/C=C(\C#N)c2nc3ccccc3[nH]2)c1	13042885	RUIKLXALNVIGRX-ACCUITESSA-N	274.327	3.848	50	40	CHGB	
C/C(=N\NC(=O)c1cc2c(s1)CCCC2)c1ccccc1	6560766	AQSRTEVXJDWALH-LDADJPATSA-N	298.411	3.781	50	40	CHGB	
C[C@H](Cl)c1nc2cc(Br)ccc2[nH]1	37441976	AWWOWLNIAXVUIY-YFKPBYRVSA-N	259.534	3.625	50	40	CHGB	in-vitro
N#Cc1c(F)cccc1C(=O)[C@H](Cl)c1ccccc1	575361911	ROCZYNSUNYVHRW-CQSZACIVSA-N	273.694	3.860	50	40	CHGB	
COc1ccc(F)cc1C(=O)[C@@H](Cl)c1ccccc1	575357590	NHTGOYNNMQJSDT-AWEZNQCLSA-N	278.710	3.997	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/c2ccc(F)cc2)cc1Cl	59151886	CBZUBYDFKPXMMO-GIJQJNRQSA-N	290.725	3.551	50	40	CHGB	
CC(C)(C)C[C@@H](NC(=O)CCl)c1ccc(F)cc1	68583608	MIDZNHGUTAXMPQ-GFCCVEGCSA-N	271.763	3.658	50	40	CHGB	in-vitro
O=C(NN=C1CCCCCC1)c1ccc(Cl)cc1	5672838	JTUMEVHCSNRWPD-UHFFFAOYSA-N	264.756	3.780	50	40	CHGB	
C=CCn1c(C)c(/C=C(/C#N)C(=O)OCC)c2ccccc21	4994031	IYZCTLPCVNCRMO-KAMYIIQDSA-N	294.354	3.606	50	40	CHGB	
N#Cc1cccc2c1[C@@H]1C=C[C@H]2[C@H]2[C@H](Cl)[C@H](Cl)[C@H]12	104286158	QYAXVGYQBFVYCK-VRRUTSLNSA-N	276.166	3.770	50	40	CHGB	
C[C@@H](Br)C(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C	104382420	INWMLICFAMVMEZ-QYTUQVAYSA-N	289.213	3.528	50	40	CHGB	
N#C/C(=C\c1ccc(O)cc1)c1nc(-c2cccs2)no1	8079761	OENQIZFVZCUTAC-DHZHZOJOSA-N	295.323	3.568	50	40	CHGB	
CCn1c2ccccc2c2cc(/C=N/NC(=O)OC)ccc21	357545	XWCMKFKJDVSKDF-WOJGMQOQSA-N	295.342	3.504	50	40	CHGB	
CC1(C)Cc2cc(CCl)cc(Br)c2O1	32625236	JUWFLUSEUOEQKY-UHFFFAOYSA-N	275.573	3.901	50	40	CHGB	in-vitro
C[C@@](O)(CCCCCl)c1nc2ccccc2s1	1609981	ZQVRDOKJDVPZML-CYBMUJFWSA-N	269.797	3.913	50	40	CHGB	
N#C/C(=C\c1cccc(O)c1)c1ccc(C(F)(F)F)cn1	12545985	IVUGDWVRRSZVPP-IZZDOVSWSA-N	290.244	3.870	50	40	CHGB	
CC[C@@H](C)NC(=O)/C(C#N)=C/c1ccc(C(C)(C)C)cc1	408813291	MUJRTHQPISGKLK-WDGDVPDHSA-N	284.403	3.806	50	40	CHGB	
C/C(=N/NC(N)=O)c1cc(C)ccc1Sc1ccccc1	17185580	ZJXMNXOSKFJERH-PDGQHHTCSA-N	299.399	3.539	50	40	CHGB	
S=C=Nc1nn(Cc2ccc(Cl)cc2)cc1Cl	2536533	KPWVTQXVURAMLE-UHFFFAOYSA-N	284.171	3.973	50	40	CHGB	
Clc1cccc(SCCBr)c1	54185036	QXMJEDAVQAUFQH-UHFFFAOYSA-N	251.576	3.827	50	40	CHGB	
COc1ccccc1/C=C(\C#N)C(=O)c1ccsc1	44028003	UYTIDGGAWKEPID-MDWZMJQESA-N	269.325	3.547	50	40	CHGB	
Cc1ccc(-c2csc3nc(CCl)[nH]c(=O)c23)s1	3888409	JTKPZOCKZCLZAU-UHFFFAOYSA-N	296.804	3.760	50	40	CHGB	
CCC/C(=N\NC(=O)c1ccco1)c1ccc(Cl)s1	4646981	FAJCIAOAKUDBPX-OQLLNIDSSA-N	296.779	3.929	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)Cc2ccc(C(C)(C)C)cc2)o1	408566464	GPHJMJPLDHNEMB-XDHOZWIPSA-N	298.386	3.578	50	40	CHGB	
O=[P@](Cl)(Oc1ccccc1)c1ccccc1	95704736	QEJXQVSIYPMBQC-INIZCTEOSA-N	252.637	3.823	50	40	CHGB	
N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)C(N)=S	33687841	QLAPUKSKKNUZNB-JXMROGBWSA-N	288.759	3.793	50	40	CHGB	
COc1ccccc1C(=O)[C@@H](Cl)c1ccccc1	126962167	GMRICAHNRLXVDP-AWEZNQCLSA-N	260.720	3.858	50	40	CHGB	
O=C(N/N=C\c1ccccc1Cl)c1ccccc1Cl	17352818	ICLDPNCVCPWYFE-MFOYZWKCSA-N	293.153	3.757	50	40	CHGB	
CC(C)[C@H](Br)C(=O)Nc1ccc(Cl)cc1	4031982	ICWABIIJAXQSKO-JTQLQIEISA-N	290.588	3.698	50	40	CHGB	
CCOc1ccc(NC(=O)/C(C#N)=C\c2ccccc2)cc1	104195633	YSICIRFIMVOOEA-QINSGFPZSA-N	292.338	3.631	50	40	CHGB	
N#Cc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	575361938	RYFUGKLEEODSGC-CQSZACIVSA-N	255.704	3.721	50	40	CHGB	
CC/C(=N\NC(=O)CCCc1ccccc1)c1ccccc1	14923361	AOGRJEKVDOWKIQ-CZIZESTLSA-N	294.398	3.940	50	40	CHGB	
ClCc1nc(COc2ccc(Cl)c(Cl)c2)no1	166076	DJCNKUFLGYKHED-UHFFFAOYSA-N	293.537	3.694	50	40	CHGB	
N#CSCc1ccc(Cl)c(CSC#N)c1	1606890	XLWJHNAFCNUFOP-UHFFFAOYSA-N	254.767	3.769	50	40	CHGB	
CCOC(=O)N/N=C/c1ccc(N(C)c2ccccc2)cc1	3151063	QJGDQXXROAYBOM-QGOAFFKASA-N	297.358	3.535	50	40	CHGB	
COc1cc(/C=C(\C#N)C(=O)c2ccsc2)cc(OC)c1	44028035	LVCQUYCULOXCCV-WLRTZDKTSA-N	299.351	3.555	50	40	CHGB	
CCc1cc2oc(=O)cc(CCl)c2cc1Cl	3887674	SFTPVODSICVDKG-UHFFFAOYSA-N	257.116	3.748	50	40	CHGB	
C[C@@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/C=C/c1ccccc1	100176960	SRCNOORJTMBYHL-BTKYHPBOSA-N	282.387	3.628	50	40	CHGB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)c2ccccc2)C1	100204616	YWFCZXRNYVBTRY-ZMMDAZFZSA-N	268.360	3.705	50	40	CHGB	
CCOOP(Cc1ccc(OC)cc1)OCC	2004359	XTASVOIVNCSQLW-UHFFFAOYSA-N	258.254	3.512	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)cc1Cl)c1cccs1	13842650	ZKGZIVUSQOSDEB-MHWRWJLKSA-N	292.791	3.864	50	40	CHGB	
CCCCCC(=O)N/N=C/c1c(O)ccc2ccccc12	3194931	ANZXVVBYDRGEPN-LDADJPATSA-N	284.359	3.576	50	40	CHGB	
CCc1ccc(/C(C)=N\NC(=O)c2cccc(F)c2)cc1	4695838	QBSUOGKKVNSQFU-UNOMPAQXSA-N	284.334	3.542	50	40	CHGB	
O=[N+]([O-])CCCCCCCCCCBr	220383535	WWNRMQDPHSFEHU-UHFFFAOYSA-N	266.179	3.779	50	40	CHGB	
CCc1ccccc1C(=O)CCCCBr	382674698	LNYCNECVBSASFF-UHFFFAOYSA-N	269.182	3.997	50	40	CHGB	
COc1ccc2c(c1)[C@@]1(C)CCCC(C#N)=C1CC2	5004281	NNEPJJSTRTUYPZ-KRWDZBQOSA-N	253.345	3.903	50	40	CHGB	
O=C(CCl)N1CCC[C@H]1c1ccc(Cl)c(Cl)c1	37654188	IFFSOGMHTKKPDC-NSHDSACASA-N	292.593	3.896	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2ccc(F)cc2)cc1	3300958	FVDCLORXQGTJSM-GXDHUFHOSA-N	253.276	3.898	50	40	CHGB	
N#CC(=C\c1cccs1)/C(O)=N/c1ccccc1[N+](=O)[O-]	4501946	SMOFCRWNUDTKJQ-CSKARUKUSA-N	299.311	3.851	50	40	CHGB	
CCC(C)(C)C1CCC(=NNC(=O)c2ccncc2)CC1	5916545	IPOSABRMFQWTOI-UHFFFAOYSA-N	287.407	3.794	50	40	CHGB	
ClCc1nc(Cl)c2cc(Br)ccc2n1	72232921	YOIDABABTRGNNO-UHFFFAOYSA-N	291.963	3.785	50	40	CHGB	
O=C(N/N=C\c1ccc(Cl)s1)Nc1ccc(F)cc1	408966535	NCOHSBHUAYCVDQ-CHHVJCJISA-N	297.742	3.696	50	40	CHGB	
Clc1cccc(Cl)c1CI	72226292	YXUHAYXVTIKGTJ-UHFFFAOYSA-N	286.927	3.928	50	40	CHGB	
CCOC(=O)C(C)(C)c1ccc(C(=O)CCCCl)cc1	98090375	NQQITLVKOMJPDY-UHFFFAOYSA-N	296.794	3.729	50	40	CHGB	
Cc1cccc(CBr)c1Br	102294098	OAMPZQBTXRQKCX-UHFFFAOYSA-N	263.960	3.652	50	40	CHGB	
COc1cc(F)ccc1C(=O)[C@@H](Cl)c1ccccc1	575357378	IPKOKKLZWRZWLH-AWEZNQCLSA-N	278.710	3.997	50	40	CHGB	
COc1ccc(/C(=C\C#N)c2ccc(F)cc2)cc1	26897146	XPSDUJJAACNFCX-YBEGLDIGSA-N	253.276	3.790	50	40	CHGB	
C[C@@H](CCl)OP(=O)(CCl)O[C@@H](C)CCl	1691064	DCEYOPKEAHSCKY-BQBZGAKWSA-N	283.519	3.664	50	40	CHGB	
CC1(C)OC(c2ccccc2)=C/C(=C\C=C(C#N)C#N)O1	17186335	MAEYNFAPKCZNQR-OQLLNIDSSA-N	278.311	3.668	50	40	CHGB	
CC1=CC(C)(C)N(C(=O)[C@@H](C)Cl)c2cc(F)ccc21	223823923	UAKMKKOFDRUSCR-SNVBAGLBSA-N	281.758	3.982	50	40	CHGB	
COc1ccc(S(F)(F)(F)(F)F)cc1CC(=O)O	97949953	WDKUOWRSDCBUGZ-UHFFFAOYSA-N	292.225	3.980	50	40	CHGB	
C[C@H]1C/C(=N\NC(=O)OC(C)(C)C)CC(C)(C)C1	17040981	UWHNZIMMXRGUEK-MKNMWBPTSA-N	254.374	3.713	50	40	CHGB	
Cc1ccccc1/C=N/NC(=O)c1cccc2ccccc12	1705465	ROWYGUYELNDILM-DEDYPNTBSA-N	288.350	3.912	50	40	CHGB	
CC(C)(C)OC(=O)CCCCCCBr	34143721	XZMQZUGTGFBLIP-UHFFFAOYSA-N	265.191	3.674	50	40	CHGB	
Cc1csc(/C(C#N)=C/c2c(F)cccc2F)n1	8207509	VSKJMYDEGNVFBY-WEVVVXLNSA-N	262.284	3.794	50	40	CHGB	
COc1ccc(Cl)cc1C(=O)N/N=C1\CCC[C@H](C)C1	17023640	XQOKYUABPGDKSY-MFGFFKQHSA-N	294.782	3.645	50	40	CHGB	
CC(C)(C)c1ccc(C(=O)N/N=C2/C[C@H]3C=CC[C@H]23)cc1	4156313	LGKXEELKBQTQFZ-OTZOPFLJSA-N	282.387	3.666	50	40	CHGB	
Cc1ccccc1N(C)N(C)C(=O)Nc1ccccc1	1675787	XRPJBIORRQAZJZ-UHFFFAOYSA-N	269.348	3.510	50	40	CHGB	
Nc1ccc2c(c1)[C@@H](Br)c1cc(F)ccc1-2	1698869	KVPLYPLLPZJKKC-ZDUSSCGKSA-N	278.124	3.873	50	40	CHGB	
CC1(C)[C@@H]2CC[C@]1(C)[C@@]1(C2)O[C@H](CCl)CS1	104209758	FXWUGCOTNRTMOK-AAXDQBDMSA-N	260.830	3.900	50	40	CHGB	
O=C(N/N=C1/C[C@@H]2C=CC[C@H]12)c1ccc(Cl)c(Cl)c1	4150437	BWEMBXIILURQFA-CYLLTDBQSA-N	295.169	3.675	50	40	CHGB	
N#C/C=C/c1ccc(OCc2cccc(F)c2)cc1	33731070	UNNUZGIIEGYQIW-DUXPYHPUSA-N	253.276	3.941	50	40	CHGB	
CCCCC[C@@H](Br)CBr	82017776	CKVJSNYSBIZAAE-SSDOTTSWSA-N	257.997	3.725	50	40	CHGB	
ClCCCc1ncc2cc(Br)ccc2n1	396143938	XMCWMDNVQKPCRH-UHFFFAOYSA-N	285.572	3.564	50	40	CHGB	
CC(/C=C/c1ccco1)=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1	5620958	WKTFRPMWGZSNBM-FCBNQDCZSA-N	294.354	3.589	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(F)cc1)c1cc(C)ccc1C	7894157	PQPZUFHJZANGRC-CPNJWEJPSA-N	284.334	3.597	50	40	CHGB	
Cc1ccc2[nH]c(C(=O)N/N=C/c3ccccc3)c(C)c2c1	1510897	GZTNXAYTMYSYSP-YBFXNURJSA-N	291.354	3.549	50	40	CHGB	
Cc1ccc(C(=O)CCCCBr)cc1	394503072	CSLWRMKDTCMABG-UHFFFAOYSA-N	255.155	3.743	50	40	CHGB	
CCOc1ccc(C(=O)N/N=C(\C)c2ccc(C)cc2)cc1	5906846	CEAVBXYQISRUCM-XMHGGMMESA-N	296.370	3.548	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccccc2)c(C)c1	17195782	GTYLGQSEHHLRJR-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
CC(/C=N/NC(=O)c1ccc(C)c(C)c1)=C\c1ccco1	2755668	ABWQJQTUDINWQO-SOWMPKKWSA-N	282.343	3.716	50	40	CHGB	
Cc1ccc(NCC(=O)NN=C2CCCCCC2)c(C)c1	8159496	FJCORXGKLQFNNG-UHFFFAOYSA-N	287.407	3.542	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C\c1ccc(Br)cc1	6056788	GPZDKQZNIYEFCE-FLIBITNWSA-N	292.176	3.971	50	40	CHGB	
IC[C@H]1CCCc2ccccc21	71254622	WQVYYDXVVMSGFX-SNVBAGLBSA-N	272.129	3.542	50	40	CHGB	
O=C(CCl)Nc1cccc(Oc2ccccc2)c1	3281077	DKHUVPFSHILVQW-UHFFFAOYSA-N	261.708	3.656	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(C)s2)cc1	33384688	MPZRYNPWJBWCBK-LCYFTJDESA-N	282.368	3.911	50	40	CHGB	
N#CSCC(=O)N(c1ccccc1)c1ccccc1	2334167	AUTSTFRIQMAXAQ-UHFFFAOYSA-N	268.341	3.566	50	40	CHGB	
Cc1cccc(CO[C@@H](CCl)CBr)c1	110748238	MNGFCYLKLUHMMG-LLVKDONJSA-N	277.589	3.514	50	40	CHGB	
Cc1c2ccccc2c(/C=C(\C#N)C(N)=O)c2ccccc12	39557479	NKUVAHAWYRQKJJ-JLHYYAGUSA-N	286.334	3.694	50	40	CHGB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N\NC(=O)c1ccccc1)C2	12577748	FOWJXEQPTLNNRI-PJWURHMPSA-N	270.376	3.619	50	40	CHGB	
N#C/C(=C/c1ccc(O)cc1O)c1nc2ccccc2s1	16545364	DUANVZFOXHANPF-XFFZJAGNSA-N	294.335	3.772	50	40	CHGB	
O=C1c2ccccc2O[C@](Cl)(c2ccccc2)[C@@H]1Cl	1685412	VNKBNKLZRVUPCT-HUUCEWRRSA-N	293.149	3.961	50	40	CHGB	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)CCl	1535639500	HZOVEFIQFQIWIT-UHFFFAOYSA-N	288.105	3.864	50	40	CHGB	
Br[C@H]1c2ccccc2[C@H]1Br	100057927	SFLFWFVCRZBSIC-OCAPTIKFSA-N	261.944	3.572	50	40	CHGB	
O=C(N/N=C/c1cccc(Cl)c1)c1ccc(Cl)cc1	485135	BETATNPFPVHKRO-RQZCQDPDSA-N	293.153	3.757	50	40	CHGB	
CC(C)(C)c1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1	38203943	XMGGQXRCWRUQFM-NDENLUEZSA-N	298.361	3.887	50	40	CHGB	
N#C/C(=C\Nc1ccc(Cl)cn1)c1nc2ccccc2o1	363403	LCKJEVRSNRHJCM-CSKARUKUSA-N	296.717	3.853	50	40	CHGB	
CC(C)OC(=O)/C(C#N)=C/c1ccc(Cl)c(Cl)c1	13140895	QZIMRCYFCGIHDB-BJMVGYQFSA-N	284.142	3.852	50	40	CHGB	
COc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	39207966	OWEGHJZHCKGHFI-AWEZNQCLSA-N	260.720	3.858	50	40	CHGB	
Nc1ccc2c(c1)[C@H](Br)c1cc(F)ccc1-2	4707903	KVPLYPLLPZJKKC-CYBMUJFWSA-N	278.124	3.873	50	40	CHGB	
CC(C)c1ccc(/C=N/NC(=O)CCc2ccccc2)cc1	1458095	BHJJGOSDZBHDOW-XSFVSMFZSA-N	294.398	3.893	50	40	CHGB	
Cc1cc(C)cc(N/C=C(\C#N)C(=O)Nc2ccccc2)c1	57413870	ZMSBPTROLZQXEX-NTCAYCPXSA-N	291.354	3.762	50	40	CHGB	
Cc1c(-c2ccc(/C=C/C(=O)Cl)o2)cccc1[N+](=O)[O-]	8729544	YRFCCJIFOAQHKF-SOFGYWHQSA-N	291.690	3.942	50	40	CHGB	
Cc1sc2nc(CCl)[nH]c(=O)c2c1-c1ccccc1	3277598	BQSWUMCOPXLJJR-UHFFFAOYSA-N	290.775	3.699	50	40	CHGB	
Cc1cccc(N(Cc2ccccc2)C(=O)CCl)c1	3338732	FKHCQUXRYRIDMR-UHFFFAOYSA-N	273.763	3.767	50	40	CHGB	
CCCOc1ccc2ccccc2c1/C=C(/C#N)C(N)=S	408541441	AUVTXLPUTGQNIK-RAXLEYEMSA-N	296.395	3.822	50	40	CHGB	
Cc1nc(N2CCc3ccccc32)ccc1CCl	72224976	LNWFRSQHFMLRMV-UHFFFAOYSA-N	258.752	3.823	50	40	CHGB	
O=C(CCCCl)Nc1nc2c(F)cc(F)cc2s1	20133586	GVAYUHFFINKMPS-UHFFFAOYSA-N	290.722	3.532	50	40	CHGB	
O=C(Cl)CN1c2ccccc2CCc2ccccc21	2525377	FLSOCLLTWXMDJQ-UHFFFAOYSA-N	271.747	3.689	50	40	CHGB	
C[C@H](Br)Cc1nc2ccccc2s1	63044336	HSWCBKVNKVVMIT-ZETCQYMHSA-N	256.168	3.622	50	40	CHGB	
COc1ccc(/C(C)=C/CCBr)cc1	16932861	UCIUOBMDYYAHPU-ONNFQVAWSA-N	255.155	3.884	50	40	CHGB	
COc1ccc2cc(/C=C(\C#N)c3ccno3)ccc2c1	25052517	ULJOOXHHQWIZCK-OQLLNIDSSA-N	276.295	3.901	50	40	CHGB	
COc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1	3261580	TTZHJRQFLDAYDP-UHFFFAOYSA-N	277.751	3.524	50	40	CHGB	
Cc1cc(CBr)c(Cl)nc1Cl	136778574	OPWRJGHHMXERJW-UHFFFAOYSA-N	254.942	3.592	50	40	CHGB	
C[C@H](Cl)C(=O)c1ccc(OC(F)(F)F)c(F)c1	575361289	WTHSHRKXISZTKZ-YFKPBYRVSA-N	270.609	3.534	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2ccc(OC)c(OC)c2)cc1	16931861	HKABZTOSZIYENZ-XNTDXEJSSA-N	295.338	3.777	50	40	CHGB	
Cc1ccccc1C(=O)N/N=C/c1c(F)cccc1Cl	5620156	OHYFZKFPUJCXBU-GIJQJNRQSA-N	290.725	3.551	50	40	CHGB	
CC(C)(C)OC(=O)n1cc(C(=O)CCl)c2ccccc21	35605859	CEGLFESSRCCITR-UHFFFAOYSA-N	293.750	3.846	50	40	CHGB	
COc1c(C)cc(Br)cc1CBr	98210757	RKMZTSJSCZAEGP-UHFFFAOYSA-N	293.986	3.661	50	40	CHGB	
Cn1cccc1/C=C(\C#N)c1ccc(Br)cc1	4689238	FUSUYFKHHZKRQP-FMIVXFBMSA-N	287.160	3.852	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C/c1c[nH]c2ccccc12	2581814	CKVXXCCOLPKERT-DHZHZOJOSA-N	252.317	3.690	50	40	CHGB	
N#C[C@@]1(C(=O)Cl)CC2c3ccccc3C1c1ccccc12	4866745	WABLWDVEQZUMTO-HTWSVDAQSA-N	293.753	3.943	50	40	CHGB	
Cc1ccc2c(c1)N(C(=O)CCl)C(C)(C)C[C@@H]2C	538028	VEFBUBYOMNKMMO-NSHDSACASA-N	265.784	3.853	50	40	CHGB	
O=C(Cl)c1c(C(F)(F)F)cc(Cl)nc1Cl	90495350	WODZIDKVWBPLGS-UHFFFAOYSA-N	278.444	3.786	50	40	CHGB	
Cc1ccc(-c2csc(N(C)C(=O)CCCl)n2)cc1	4214761	JQRXOKPBQWRXLG-UHFFFAOYSA-N	294.807	3.710	50	40	CHGB	
CCOc1ccccc1/C=C(/C#N)c1ccc2c(c1)OCO2	409360426	FJFOTEQYHYYGFH-DHDCSXOGSA-N	293.322	3.878	50	40	CHGB	
CCN(CC)c1nc2cc(C)ccc2cc1C=C(C#N)C#N	12563438	MCNDYTTVMBRHSC-UHFFFAOYSA-N	290.370	3.820	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2cccc(F)c2)cc1	33377097	OCWWTVBOGZJROR-ZROIWOOFSA-N	280.302	3.680	50	40	CHGB	
Cc1ccc(-c2cnc(NC(=O)CCl)s2)cc1C	17008451	KGWTUVMURJSSAG-UHFFFAOYSA-N	280.780	3.604	50	40	CHGB	
Cc1cccc(/C=C(/C#N)C(=O)Nc2ccccc2C)c1	33530708	FNHCEGULIHBUTM-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
N#C/C(=C\c1cccs1)C(=O)Nc1ccccc1Cl	5771467	ZEQSCNOFFLSFAK-CSKARUKUSA-N	288.759	3.947	50	40	CHGB	
O=C(Cc1ccc(Cl)cc1)N/N=C/C=C/c1ccccc1	4724074	MTEYAUXAALMRKH-MZBBQUMVSA-N	298.773	3.698	50	40	CHGB	
O=C1c2ccccc2C[C@@H](Br)c2ccccc21	1709136	UDCDBLUACWWVLI-CQSZACIVSA-N	287.156	3.910	50	40	CHGB	
N#CC1=C(N)OC2=C(CCCC2)[C@@H]1c1ccccc1Cl	483921	NCMSMZHHNBHWAO-HNNXBMFYSA-N	286.762	3.976	50	40	CHGB	
ClCn1cnc(-c2ccc(Br)cc2)c1	199779017	PXINLCLEZBDBGA-UHFFFAOYSA-N	271.545	3.509	50	40	CHGB	
COCCn1c(C)cc(/C=C(/C#N)c2ccccc2F)c1C	6280690	ZJJOFSHXWPFWFD-WJDWOHSUSA-N	298.361	3.955	50	40	CHGB	
Cc1ccccc1C(=O)N/N=C(/c1ccccc1)C(C)C	5509145	FPZIQJWRGYOTSO-HTXNQAPBSA-N	280.371	3.785	50	40	CHGB	
C[C@@H](Br)C(=O)Nc1cccc2ccccc12	3161392	DWJREIMLLUYESG-SECBINFHSA-N	278.149	3.562	50	40	CHGB	
COc1cccc2cc(/C=C(\C#N)c3ccccn3)oc12	12513651	GOSAYMBGKOOBDB-JLHYYAGUSA-N	276.295	3.901	50	40	CHGB	
CCC(CC)(CBr)CBr	2579101	ZIQNZEFIQWBNHV-UHFFFAOYSA-N	257.997	3.583	50	40	CHGB	
Cc1ccc(OC(=O)CCl)c(-n2c(C)ccc2C)c1	8702877	XZUQESAJHWHRRP-UHFFFAOYSA-N	277.751	3.547	50	40	CHGB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N/NC(=O)NC1CCCCC1	107151964	JVPKCAGUYWLBQJ-OCUXDJNSSA-N	289.423	3.597	50	40	CHGB	
C[C@@H](Br)C(=O)c1ccc(C(F)(F)F)cc1	38816390	NFXCMWCJLDRJIM-ZCFIWIBFSA-N	281.071	3.672	50	40	CHGB	
N#C/C(C(=O)Nc1ccccc1)=C1/Nc2ccccc2S1	5016940	LYCMSWPHNLVZSW-FOWTUZBSSA-N	293.351	3.578	50	40	CHGB	
CCc1ccc([C@@H](NC(=O)CCl)c2cccs2)cc1	68583559	BWTPPNHZBWQELV-OAHLLOKOSA-N	293.819	3.755	50	40	CHGB	
COc1ccccc1NC(=O)Nc1ccc(SC#N)cc1	7158580	XNONBJBKKFSVEA-UHFFFAOYSA-N	299.355	3.912	50	40	CHGB	
O=C(N/N=C/[C@H]1C[C@@H]2CC[C@@H]1C2)c1cccc2ccccc12	100335161	KFIUXNZZXXZIDB-MPYDXNGTSA-N	292.382	3.992	50	40	CHGB	
N#CSc1ccc(-c2ccccc2)cc1[N+](=O)[O-]	39946532	HJNSDHRPJWTPTO-UHFFFAOYSA-N	256.286	3.835	50	40	CHGB	
CN(C)c1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	34547799	KQFCBONYKFRFEG-OAHLLOKOSA-N	273.763	3.915	50	40	CHGB	
Cc1ccsc1/C=C(\C#N)C(=O)N[C@@H]1CCCC[C@H]1C	5069507	WRISDJKAAQUUOV-FGEHYREYSA-N	288.416	3.658	50	40	CHGB	
COc1ccc(N/C=C(/C#N)c2ccsc2)c(OC)c1	100329324	REBIWENLZILVJM-XFXZXTDPSA-N	286.356	3.742	50	40	CHGB	
COc1c(Cl)cc(CBr)cc1Cl	106490087	BDYRPACMDPZMDN-UHFFFAOYSA-N	269.953	3.897	50	40	CHGB	
CC(C)(C)c1ccc([C@H]2CCCN2C(=O)CCl)cc1	68583625	INJVVUPJMJCIAY-CQSZACIVSA-N	279.811	3.886	50	40	CHGB	in-vitro
COc1ccc2sc(C(=O)Cl)c(Cl)c2c1	11920591	DLJHFQNHWUTVRD-UHFFFAOYSA-N	261.129	3.942	50	40	CHGB	
Cc1ccc(NNC(=O)c2ccc(F)cc2F)cc1Cl	147434	TWXSWQZMLSQKAH-UHFFFAOYSA-N	296.704	3.684	50	40	CHGB	
CCCC[C@@]12CCCC[C@@H]1CC/C(=N/NC(N)=O)C2	8618819	GZZMUKHLVQNHFE-FSNVNWAASA-N	265.401	3.561	50	40	CHGB	
Cc1cc(N=C=S)nc(-c2ccc(Cl)cc2)n1	8731096	PBJXUQAVEVWKJX-UHFFFAOYSA-N	261.737	3.840	50	40	CHGB	
CCCOc1cccc(/C=N/NC(=O)c2ccccc2C)c1	9201867	KQENGXHUNCTRHA-CPNJWEJPSA-N	296.370	3.548	50	40	CHGB	
C/C(=N\NC(=O)OC(C)(C)C)c1ccccc1Cl	5163723	PCYWUAVQNGDOIO-OQLLNIDSSA-N	268.744	3.589	50	40	CHGB	
O=C(Cl)c1ccc2nc(-c3ccccc3)oc2c1	62720026	JGALTKVMLVCTTN-UHFFFAOYSA-N	257.676	3.874	50	40	CHGB	
Cc1c(Cl)cc(C(=O)Cl)cc1Br	26508411	WFDCDDRCHJQSAI-UHFFFAOYSA-N	267.937	3.790	50	40	CHGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C\c2cccc(C)c2)cc1	33756588	GQUMGOMJGCMDKE-BOPFTXTBSA-N	297.379	3.642	50	40	CHGB	
C/C(=N\NC(=O)NC1CCCCC1)c1ccc(Cl)cc1	12603894	BDMSILQLFNRHFU-WOJGMQOQSA-N	293.798	3.696	50	40	CHGB	
CCn1c2ccccc2c2ccc(NC(=O)CCl)cc21	2732824	TWPBPZPAADMELY-UHFFFAOYSA-N	286.762	3.992	50	40	CHGB	
C[C@H](Cl)C(=O)N1c2ccccc2[C@H](C)CC1(C)C	545097	YTRNEGODBHOIKI-MNOVXSKESA-N	265.784	3.933	50	40	CHGB	
O=C(CBr)N(c1ccccc1)c1ccccc1	1651928	CIGSKJKGTWNQAX-UHFFFAOYSA-N	290.160	3.746	50	40	CHGB	
C[C@H](Cl)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1	3335933	VCGWPHZYGGJSIR-QMMMGPOBSA-N	290.775	3.951	50	40	CHGB	
Cc1[nH]c2ccccc2c1C(=O)[C@H](C)CBr	34925376	JRDQGDOFMHHYBI-MRVPVSSYSA-N	280.165	3.690	50	40	CHGB	
COc1ccc(S(F)(F)(F)(F)F)cc1CO	97949947	HLDZEDSNZDEAMU-UHFFFAOYSA-N	264.215	3.845	50	40	CHGB	
N#C/C(=C\c1ccc(F)cc1)C(=O)c1ccccc1	5723041	LCFSPXFWURBZRW-GXDHUFHOSA-N	251.260	3.616	50	40	CHGB	
Fc1ccc([C@@H](Br)CBr)cc1	100024506	XLXVBBKYOWCLMG-QMMMGPOBSA-N	281.950	3.657	50	40	CHGB	
Cc1ccccc1/C=C(/C#N)C(=O)c1ccc2c(c1)OCO2	48332934	KHYGTJAQJCWOAV-NVNXTCNLSA-N	291.306	3.514	50	40	CHGB	
CCCN(C(=O)CCl)c1ccc(C(C)C)cc1	199756554	RUYIEXKOQBDXOV-UHFFFAOYSA-N	253.773	3.792	50	40	CHGB	
Fc1cc(CBr)cc(OC(F)(F)F)c1	91252041	PJLFSUVIEZRQRU-UHFFFAOYSA-N	273.023	3.619	50	40	CHGB	
N#C/C=C/c1ccccc1OCc1ccc(F)cc1	6884343	VTEFODRXCFVLBT-HWKANZROSA-N	253.276	3.941	50	40	CHGB	
N#CC1=C(N)Oc2ccccc2[C@H]1c1ccc(Cl)cc1	7516551	CLWJESRTXCEBGO-OAHLLOKOSA-N	282.730	3.558	50	40	CHGB	
ClCc1nc2ccccc2c2nc3ccccc3n12	494588	YZURLCPLNWLEJJ-UHFFFAOYSA-N	267.719	3.775	50	40	CHGB	
N#C/C(=C\c1cc([N+](=O)[O-])ccc1O)c1cccc(F)c1	9324424	DUKLZXGGKFNIDQ-WUXMJOGZSA-N	284.246	3.504	50	40	CHGB	
O=C(NNc1ccccc1C(F)(F)F)c1ccsc1	12889658	UZZNYQLATXVZJV-UHFFFAOYSA-N	286.278	3.524	50	40	CHGB	
CCCCCC[C@@H](CCl)OCCOCCCl	5418342	MDZQUVQMRXWYCR-LBPRGKRZSA-N	271.228	3.836	50	40	CHGB	
C/C(CC(C)C)=N/NC(=O)c1ccc(Br)cc1	4587733	JTWYTIBNPJDRFC-GDNBJRDFSA-N	297.196	3.601	50	40	CHGB	
CCc1ccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CCC3)cc1	20010465	ZSIFELPGECUBKK-GOSISDBHSA-N	292.382	3.740	50	40	CHGB	
C[C@H](Br)[C@@H](C)C(Cl)(Cl)Cl	1673436	GGLUIKUWBLTLKN-DMTCNVIQSA-N	254.382	3.776	50	40	CHGB	
C[C@H](CCl)OP(=O)(CCl)O[C@H](C)CCl	1691067	DCEYOPKEAHSCKY-RNFRBKRXSA-N	283.519	3.664	50	40	CHGB	
CC(C)[C@H](CBr)COCc1ccccc1	34639378	ADRDHWGOETUEBH-CYBMUJFWSA-N	271.198	3.870	50	40	CHGB	in-vitro
Cc1ccccc1CSCC(=O)NN=C1CCCCC1	408784485	TUALBYUDSXWTQB-UHFFFAOYSA-N	290.432	3.665	50	40	CHGB	
O=C(Cl)C1(C(=O)Cl)C=CC(c2ccccc2)=CC1	118331339	KPPQQLYIXMUBRE-UHFFFAOYSA-N	281.138	3.547	50	40	CHGB	
CCOc1ccc(Br)cc1/C=C/C(=O)Cl	26470410	SXYMPJMAEBBQFV-ZZXKWVIFSA-N	289.556	3.626	50	40	CHGB	
N#CC(C#N)=Cc1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1	4524320	WMSKBBKYHQLZDJ-UHFFFAOYSA-N	298.685	3.729	50	40	CHGB	
C[C@H](Cl)c1nc2scc(-c3ccco3)c2c(=O)[nH]1	7738748	MDBVBMDFOMLSOS-LURJTMIESA-N	280.736	3.544	50	40	CHGB	
O=C(Cl)OCCCC(F)(F)C(F)(F)C(F)(F)F	1565660577	GBJLLDWZNDEVSH-UHFFFAOYSA-N	290.562	3.975	50	40	CHGB	
Oc1ccc(OC(F)(F)[C@@H](F)Cl)c(Cl)c1	15442335	PCFFDWWKURUDNH-SSDOTTSWSA-N	261.026	3.552	50	40	CHGB	
N#C/C(=C/c1ccc([N+](=O)[O-])o1)c1nc2ccccc2s1	16545367	JESQZERTWSMDEP-CLFYSBASSA-N	297.295	3.862	50	40	CHGB	
CC1=CC(C)(C)N(C(=O)[C@@H](C)Cl)c2ccccc21	542792	SLJPLIOXZQBWTK-LLVKDONJSA-N	263.768	3.842	50	40	CHGB	
O=C(NN=C1CCCCCC1)c1c[nH]c2ccccc12	4646652	FRMWKXKDVPRZIZ-UHFFFAOYSA-N	269.348	3.608	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409392147	LMQBHSBSLIUOBZ-ZROIWOOFSA-N	253.276	3.898	50	40	CHGB	
FC(F)(F)CNc1ccccc1OCCCCl	1083811685	DCVJNUYUMMVYOM-UHFFFAOYSA-N	267.678	3.669	50	40	CHGB	
CC/C(=N\NC(=O)OC(C)(C)C)c1cccc(Cl)c1	19227028	JFRGAAITSFQHSW-FOWTUZBSSA-N	282.771	3.979	50	40	CHGB	
N#C/C(=C/c1cccc2ccccc12)C(=O)NC1CCCC1	258431	WYRNDSCSOISAIR-VBKFSLOCSA-N	290.366	3.806	50	40	CHGB	
CCCC1CCC(=NNC(=O)c2ccccc2F)CC1	5457237	CWGJLMVTWATBGW-UHFFFAOYSA-N	276.355	3.902	50	40	CHGB	
N#CC(C#N)=Cc1ccccc1OCc1ccccc1	100056	BWYIIZNDFIYJKR-UHFFFAOYSA-N	260.296	3.696	50	40	CHGB	
COc1c(Cc2ccccc2)cccc1C(=O)Cl	57352762	JECIWWLLEFMPRH-UHFFFAOYSA-N	260.720	3.665	50	40	CHGB	
C[C@H]1CCc2nc(/C(C#N)=C\c3ccncc3)sc2C1	96835238	VXMDOTWOQDRWDR-KWJWQAOWSA-N	281.384	3.727	50	40	CHGB	
O=C(Cl)c1ccc(Br)c2ccccc12	34348457	JCUIMURERROQTR-UHFFFAOYSA-N	269.525	3.981	50	40	CHGB	
O=C(CBr)c1ccc(-c2ccccc2)s1	158688	BOIAFAJKOBVLGS-UHFFFAOYSA-N	281.174	3.993	50	40	CHGB	in-vitro
COc1ccc(/C(C#N)=C/c2cccc(OC)c2OC)cc1	1717630	SLBSTCSDSLOBHC-RVDMUPIBSA-N	295.338	3.777	50	40	CHGB	
C=CCSC(=C(C#N)C#N)c1cc2c([nH]1)CCCC2	4893012	GERXZJXJRKYFKX-UHFFFAOYSA-N	269.373	3.571	50	40	CHGB	
C[C@H](Cl)C(=O)c1c(F)cc(Br)cc1F	307418128	GMQCVJADEYLTOF-BYPYZUCNSA-N	283.499	3.537	50	40	CHGB	
CC(C)(C)OC(=O)C12CCCC(CBr)(C1)C2	400681140	JLAGYTPMCPUCFQ-UHFFFAOYSA-N	289.213	3.674	50	40	CHGB	
CCCc1cc(C(=O)N/N=C2/C[C@@H]3CC[C@@H]2C3)cs1	102327629	XTNHGUXNSDTVNM-SLPQRZBJSA-N	276.405	3.606	50	40	CHGB	
CCC(C)(C)OOC(C)(C)C#C[C@](C)(O)c1ccccc1	2289090	GACAOSBIOOQRIN-SFHVURJKSA-N	290.403	3.813	50	40	CHGB	
Cc1ccc(/C=C(/C#N)c2ccc(C#N)cc2)cc1[N+](=O)[O-]	409367612	BNHRUEOULZQXOY-PXNMLYILSA-N	289.294	3.839	50	40	CHGB	
C/C(=N\NC(=O)c1cccc(C)c1)c1ccc(C)c(C)c1	5619359	SBURTMMZDYIGCS-XDJHFCHBSA-N	280.371	3.766	50	40	CHGB	
CC(C)/C(=N\NC(=O)c1ccc(F)cc1)c1ccccc1	5841197	KILGDUUTCJSUBL-KNTRCKAVSA-N	284.334	3.616	50	40	CHGB	
C[C@H]1C/C(=N\NC(=O)c2ccccc2F)CC(C)(C)C1	14356552	YRGGDNBNIQPHCA-MSXRGENMSA-N	276.355	3.758	50	40	CHGB	
CC/C(=N\NC(=O)c1cccs1)c1cccc(Cl)c1	15938832	GULHHGSNIVTWJH-FOWTUZBSSA-N	292.791	3.946	50	40	CHGB	
COc1ccc(CN(CCCl)CCCl)cc1Cl	59826393	SPYNVFXBZMBOMM-UHFFFAOYSA-N	296.625	3.628	50	40	CHGB	
CC(C)(C)OC(=O)c1ccc(CBr)c(F)c1	95930680	WLAZLUMSJGSPRF-UHFFFAOYSA-N	289.144	3.676	50	40	CHGB	
CCOc1ccc2cc(C=C(C#N)C#N)c(Cl)nc2c1	13483187	UIFXVHRKPOFXKE-UHFFFAOYSA-N	283.718	3.717	50	40	CHGB	
COc1ccc(N/C=C(/C#N)c2cccs2)cc1	100329266	OVYDXMPELIXVLH-KHPPLWFESA-N	256.330	3.733	50	40	CHGB	
O=C(N/N=C/c1ccc(Cl)c(Cl)c1)c1cccs1	228076	GMRMGARSRKACKI-VIZOYTHASA-N	299.182	3.819	50	40	CHGB	
C[C@@H](/C=N/NC(=O)c1ccccc1Cl)c1ccccc1	565080	OTJPMLNQKAPRFC-HWQJWEFDSA-N	286.762	3.859	50	40	CHGB	
CC1(C)[C@H]2CC=C(/C=N/NC(=O)c3ccccc3F)[C@@H]1C2	7985448	CCBXBQTVACSRLT-FWNZLJFCSA-N	286.350	3.534	50	40	CHGB	
C[C@@H]1CCCC/C1=N/NC(=O)c1c(O)ccc2ccccc12	17024025	MPWPJVMZQFVXPB-RILUTCLRSA-N	296.370	3.841	50	40	CHGB	
O=C(Cc1ccccc1)c1ccc(OCCCl)cc1	22054527	SJMPWHDFSKHYRD-UHFFFAOYSA-N	274.747	3.730	50	40	CHGB	in-vitro
O=C(c1ccc2c(c1)OCCO2)[C@H](Cl)c1ccccc1	211929102	ZOQKXARMTAKVIV-OAHLLOKOSA-N	288.730	3.621	50	40	CHGB	
C[C@H]1CC(C)(C)N(C(=O)CCl)c2cc(F)ccc21	223826650	ACBRDBKWLZXLIJ-VIFPVBQESA-N	269.747	3.683	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2cccc(C#N)c2)cc1	408565829	AXWNMGHHPKWUNH-SXGWCWSVSA-N	260.296	3.631	50	40	CHGB	
CCc1ccc(-c2csc(NC(=O)CCl)n2)cc1	3276784	ZRXDNVDKGJONNC-UHFFFAOYSA-N	280.780	3.550	50	40	CHGB	
FC(F)(F)CCOc1cccc(CBr)c1	70914257	DURZQYJXSDREEW-UHFFFAOYSA-N	283.087	3.913	50	40	CHGB	
CCCc1ccc(C(=O)/C(C#N)=C/c2c(C)n[nH]c2C)cc1	40139689	RGFZXBNPJVVDAX-MHWRWJLKSA-N	293.370	3.769	50	40	CHGB	
CCO[Si](Cc1c(C)cc(C)cc1C)(OCC)OCC	200540500	UIPAMJAPPPLPOU-UHFFFAOYSA-N	296.483	3.742	50	40	CHGB	
CCOc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2)cc1	40864469	VBLFOZWOMSTMAR-QINSGFPZSA-N	292.338	3.631	50	40	CHGB	
CCn1nc(C)c(/C=C(\C#N)c2nc(C)c(C)s2)c1C	96422187	IYJWLGXPOQUXFY-NTUHNPAUSA-N	286.404	3.657	50	40	CHGB	
CCCC/C(C)=N/NC(=O)c1ccc(Cl)cc1	4964641	BWQMRBLVJDZRJY-XNTDXEJSSA-N	252.745	3.636	50	40	CHGB	
Cc1cccc(Cc2cnc(NC(=O)CCCl)s2)c1	4510729	QINPYWPXURDRSV-UHFFFAOYSA-N	294.807	3.610	50	40	CHGB	
Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C\c1cccn1C	409094811	FVCHMHKYBKYEQE-WQLSENKSSA-N	299.761	3.533	50	40	CHGB	
COc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)[C@H](C)Cl	223826916	VGIGHTUTSSDBBN-MNOVXSKESA-N	295.810	3.941	50	40	CHGB	
N#CS/C(C(Cl)=C(Cl)Cl)=C(/Cl)[N+](=O)[O-]	1856738	IYHWWIRFHIBTPC-HYXAFXHYSA-N	293.946	3.771	50	40	CHGB	
CCCOc1ccccc1/C=N/NC(=O)C1CCCCC1	2101773	VFQKITQDKYFUEQ-QGOAFFKASA-N	288.391	3.506	50	40	CHGB	
O=C(NNc1ccc(Cl)cc1)Nc1ccccc1F	12779077	FHBNISUDLPCVOY-UHFFFAOYSA-N	279.702	3.628	50	40	CHGB	
Cc1csc(/C(C#N)=C/c2cnn(-c3ccccc3)c2)n1	8200287	XGOSTWWNIFXUFP-VGOFMYFVSA-N	292.367	3.701	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2cccs2)c(C)c1	96663278	CMTZKSSDJXOGPP-LCYFTJDESA-N	282.368	3.911	50	40	CHGB	
O=C(CSCCCl)Nc1ccc2ccccc2c1	1562192	RYEUPZQAQKAOIH-UHFFFAOYSA-N	279.792	3.750	50	40	CHGB	
C[C@](O)(CCCCCl)c1nc2ccccc2s1	6482067	ZQVRDOKJDVPZML-ZDUSSCGKSA-N	269.797	3.913	50	40	CHGB	
CC[C@@H](C)Oc1ccc(C=C(C#N)C#N)cc1Cl	409011102	MAAJYKYJKFGGJT-SNVBAGLBSA-N	260.724	3.948	50	40	CHGB	
COc1cc(F)c(F)cc1C(=O)CCCCCl	575358052	GJCFWPMQCJFDFQ-UHFFFAOYSA-N	262.683	3.565	50	40	CHGB	
O=C(O)CCCCCCC[C@H](F)CBr	59115365	RTCGTNYGPIMFOI-VIFPVBQESA-N	269.154	3.535	50	40	CHGB	
O=[P@@]1(Cl)OC(c2ccccc2)=CCN1CCCl	104232793	PQGYTZRWBKUTOY-KRWDZBQOSA-N	292.102	3.945	50	40	CHGB	
CCc1ccc2ncc(CBr)cc2c1	72226744	QRHOPLHGVYFBTF-UHFFFAOYSA-N	250.139	3.692	50	40	CHGB	
CCOc1ccc(/C(C)=N\NC(=O)c2cccc(C)c2)cc1	6047969	MZDCEAVXMMHKFP-RGEXLXHISA-N	296.370	3.548	50	40	CHGB	
O=S(=O)(C[C@H](Cl)c1ccccc1)c1ccc(F)cc1	11919352	AXZLTZWQQSOEJO-AWEZNQCLSA-N	298.766	3.580	50	40	CHGB	
ClCCN1[C@H](CCl)CC[C@@H]1c1ccccc1	6582203	IPKFIGWPLYFVQO-QWHCGFSZSA-N	258.192	3.670	50	40	CHGB	
CC[C@H](Cl)C(=O)c1ccc(Br)c(OC)c1	308828552	SEIMPNOCBVIHCJ-VIFPVBQESA-N	291.572	3.658	50	40	CHGB	
N#C/C(=C/c1ccc(O)c([N+](=O)[O-])c1)c1ccc(F)cc1	33328046	NZLNVIYONGTFRM-GHXNOFRVSA-N	284.246	3.504	50	40	CHGB	
O=C(CCl)N(CC1CC1)c1ccc2ccccc2c1	199758232	OMSWCQXGZBFQSI-UHFFFAOYSA-N	273.763	3.822	50	40	CHGB	
C/C(=N\NC(=O)c1cccc(F)c1)c1ccc(Cl)cc1	43300	USBCQUMOYQEAHL-VCHYOVAHSA-N	290.725	3.633	50	40	CHGB	
Cc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1	4159172	LYSYEHSWQLCWAS-GXDHUFHOSA-N	259.312	3.936	50	40	CHGB	
N#C/C(=C\c1ccc[nH]1)Sc1nc2ccccc2[nH]1	408599228	QHDBJVGNQPBPBF-DHZHZOJOSA-N	266.329	3.548	50	40	CHGB	
N#C/C(=C/c1cccc(Br)c1)c1ccccn1	34909744	RMIGKXADRCKCJN-WQLSENKSSA-N	285.144	3.908	50	40	CHGB	
COc1ccc(C(=O)CCCCBr)c(C)c1	382676828	VIMHVAGCTBNWSZ-UHFFFAOYSA-N	285.181	3.752	50	40	CHGB	
C=CCn1c(C)c(/C=C(\C#N)C(=O)OCC)c2ccccc21	372828	IYZCTLPCVNCRMO-SDNWHVSQSA-N	294.354	3.606	50	40	CHGB	
Cc1cccc(C(Br)Br)c1	2510005	JFCIOYXEHZUIHD-UHFFFAOYSA-N	263.960	3.783	50	40	CHGB	
CCOC(=O)c1oc2ccc(CCl)cc2c1C	11568568	WDDOKHUDGKMVBR-UHFFFAOYSA-N	252.697	3.657	50	40	CHGB	
CCn1c(/C(C#N)=C/c2cccc(O)c2)nc2ccccc21	3899803	ONZQXEHXJDGTPW-GXDHUFHOSA-N	289.338	3.826	50	40	CHGB	
Cc1ccc(NC(=O)C(C#N)=C2CCCCC2)cc1	5544494	CXPJLMJIVXMYKD-UHFFFAOYSA-N	254.333	3.718	50	40	CHGB	
Cc1ccc(/C=N\NC(=O)c2cc3ccccc3o2)cc1	83319335	MGYPDLQSXPNYTM-WQRHYEAKSA-N	278.311	3.505	50	40	CHGB	
COC(=O)c1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	575362213	AAQCGYJHCCXRDG-CQSZACIVSA-N	288.730	3.636	50	40	CHGB	
CC(/C=C/c1ccccc1)=N/NC(=O)Nc1ccccc1	12362191	GHYASIZGQZSKIH-OZGAEJQKSA-N	279.343	3.897	50	40	CHGB	
Cc1cc(C(=O)CCl)c(C)n1Cc1ccccc1F	4983373	ZPQMZYHCDHCEIG-UHFFFAOYSA-N	279.742	3.714	50	40	CHGB	
C[C@]12CC3CC([C@H](Cl)C(=O)O)(C1)C[C@](C)(C3)C2	104231141	RDDHNHANEPIBIO-MYIISWCQSA-N	256.773	3.675	50	40	CHGB	
Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1	3946919	KMNSBYJUTHMOPK-GXDHUFHOSA-N	259.312	3.936	50	40	CHGB	
CCCCCN(CCCCC)C(=O)[C@@H](C)Br	2042544	QZIQISSNRJAXDB-GFCCVEGCSA-N	292.261	3.979	50	40	CHGB	
CCOc1cc2c(cc1/C=C(\C#N)c1ccccc1)OCO2	798094	YTZKBLFAFCHQAN-OVCLIPMQSA-N	293.322	3.878	50	40	CHGB	
CC[C@@H](CCl)NC(=O)Nc1cccc2c1CCCC2	5160529	ZXKURNTUXBXFMG-LBPRGKRZSA-N	280.799	3.704	50	40	CHGB	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccco1	584781	BOEFLJFHEPRVTL-KRWDZBQOSA-N	288.306	3.651	50	40	CHGB	
Clc1ccccc1SCCBr	1724577	NOPMMFXIKJQQJW-UHFFFAOYSA-N	251.576	3.827	50	40	CHGB	
CCCCCCCC(=O)N/N=C/[C@@H]1C[C@@H]2C=C[C@H]1C2	100937108	VUYDLHBJUGQUQY-DVFJSGOSSA-N	262.397	3.661	50	40	CHGB	
COc1cc(C=C(C#N)C#N)ccc1OCCC(C)C	6826867	KXITXWNZKJCPRP-UHFFFAOYSA-N	270.332	3.551	50	40	CHGB	
FC(F)(F)c1cc(Cl)cnc1CBr	95930266	HEGQUHJLUFJGJA-UHFFFAOYSA-N	274.467	3.649	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(C)s2)c1	5130895	RVYKCJHSTWPBLN-UKTHLTGXSA-N	282.368	3.911	50	40	CHGB	
CC(/C=N/NC(=O)c1ccccc1F)=C\c1ccccc1	12599495	PNIZVOZMPBNAPI-SZFRVYISSA-N	282.318	3.645	50	40	CHGB	
O=C(NNc1ccccc1C(F)(F)F)Nc1ccccc1	16500303	VJLNLPGTXBAUAW-UHFFFAOYSA-N	295.264	3.854	50	40	CHGB	
Fc1cc(Cl)c(F)c(F)c1CBr	2243337	NNJKAVZCIBNQTL-UHFFFAOYSA-N	259.452	3.652	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1nc2c(Cl)cc(F)cc2s1	20131974	RTYIEUHSVJMYMV-BYPYZUCNSA-N	293.150	3.655	50	40	CHGB	
COc1ccc(NC(=O)[C@@H](Cl)c2ccccc2)cc1	4219177	MYZSSOCBQJYQNB-AWEZNQCLSA-N	275.735	3.614	50	40	CHGB	in-vitro
C/C(=N\NC(=O)[C@@H](C)Sc1ccccc1)c1ccccc1	408771900	KAYHUBKIDQZXKF-QFGUUYLXSA-N	298.411	3.708	50	40	CHGB	
C[C@H](NC(=O)[C@@H](C)Cl)c1cccc2ccccc12	36962956	KWYHBUOQIJXTJV-MNOVXSKESA-N	261.752	3.644	50	40	CHGB	in-vitro
Cc1ccsc1C(=O)CCCCBr	382676989	WGQLJIGGSOSPGG-UHFFFAOYSA-N	261.184	3.804	50	40	CHGB	
N#C/C(=C/C=C/c1ccccc1)C(=O)NC1CCCCC1	17008334	ZRJNSSLEISOTLH-CRWKAAGYSA-N	280.371	3.599	50	40	CHGB	
CCCc1cc(C(=O)N/N=C2\C[C@H]3CC[C@@H]2C3)cs1	20595801	XTNHGUXNSDTVNM-FUEQTKRBSA-N	276.405	3.606	50	40	CHGB	
COc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1	3902618	RDSCFLMCSMCAAM-UKTHLTGXSA-N	275.311	3.636	50	40	CHGB	
CCN(CC)C1=CC2=CC(=C(C#N)C#N)CC[C@H]2CC1	49537632	SEHCKGOTERBVPZ-ZDUSSCGKSA-N	267.376	3.686	50	40	CHGB	
O=[N+]([O-])c1c(CBr)cccc1C(F)(F)F	118095272	LCDXJUXTBRYYIC-UHFFFAOYSA-N	284.031	3.509	50	40	CHGB	
O=C(Nc1ccccc1)O[C@H](CCl)[C@H](Cl)CCl	1676294	RGTHZURYLAQIGW-NXEZZACHSA-N	296.581	3.689	50	40	CHGB	
Cc1onc(-c2ccccc2Cl)c1C(=O)N=C=S	1720663	IJPXLRNTSFKQJN-UHFFFAOYSA-N	278.720	3.546	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2ccc(F)cc2)cc1OC	1075648	GTDYCXZBLQQKEC-NTEUORMPSA-N	283.302	3.907	50	40	CHGB	
N#C/C(=C/c1ccsc1)c1nc2ccc(F)cc2[nH]1	408567725	GFMBPFVTPGHEMJ-YHYXMXQVSA-N	269.304	3.828	50	40	CHGB	
CCOc1cc(/C=C(\C#N)c2nc(C)cs2)ccc1O	8207249	KNJKHDPXTKLFRM-WUXMJOGZSA-N	286.356	3.620	50	40	CHGB	
O=C(CCl)N(CC1CC1)c1ccc(C(F)(F)F)cc1	199758118	XFKFXDUEYYHPKA-UHFFFAOYSA-N	291.700	3.687	50	40	CHGB	
O=C(CCCCl)c1cc(Br)cs1	196762926	DZYBLBCYCBIMNG-UHFFFAOYSA-N	267.575	3.712	50	40	CHGB	
COC(=O)c1sc(-c2ccccc2)cc1N=C=S	15829500	QTLQILDACUTMFA-UHFFFAOYSA-N	275.354	3.936	50	40	CHGB	
Clc1ccc(-c2nc(CBr)co2)cc1	71610662	FRKSWDFNRDIYKG-UHFFFAOYSA-N	272.529	3.890	50	40	CHGB	
BrCC[C@@H](Br)Cc1ccccc1	143312222	SAPHIZGMKACZBS-SNVBAGLBSA-N	292.014	3.778	50	40	CHGB	
COc1ccc(-c2nc(CCl)cs2)c(OC)c1	4205412	VSGHNBRTGHXMCU-UHFFFAOYSA-N	269.753	3.566	50	40	CHGB	
CC(/C=N/NC(=O)c1cccc(F)c1)=C\c1ccccc1	5380838	WDIYULVZPFFRFS-STHKOIKCSA-N	282.318	3.645	50	40	CHGB	
Cc1cccc(/C=N/NC(=O)/C=C/c2ccc(Cl)cc2)c1	409053026	GIZVWASFFNIBFI-PFPWIQQFSA-N	298.773	3.812	50	40	CHGB	
N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1cccc(F)c1	409392375	LTNMGEOMRPGQTE-QPEQYQDCSA-N	268.247	3.798	50	40	CHGB	
C=C[C@H](CCl)OC(=O)Nc1cccc(Cl)c1	2045537	QGCTXZQTQKRWJW-SNVBAGLBSA-N	260.120	3.682	50	40	CHGB	
O=C(Cl)/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	16429425	AHRVSEVGNFZVIA-SOFGYWHQSA-N	277.663	3.633	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2cccc(F)c2)cc1	2632696	OCWWTVBOGZJROR-NTEUORMPSA-N	280.302	3.680	50	40	CHGB	
O=C(OC[C@@H]1CC=CC[C@@H]1CCl)c1ccccc1	1566086	PTQJVPYPRYUOPC-KGLIPLIRSA-N	264.752	3.665	50	40	CHGB	
CN(C)c1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	34547801	KQFCBONYKFRFEG-HNNXBMFYSA-N	273.763	3.915	50	40	CHGB	
CC(C)N(Cc1c(Cl)cccc1Cl)C(=O)CCl	79420189	GGFYCAIIVAZAOK-UHFFFAOYSA-N	294.609	3.969	50	40	CHGB	
CC(=O)Oc1cccc(C(=O)[C@H](Cl)c2ccccc2)c1	575362121	DVHMBLWWIGQJKM-OAHLLOKOSA-N	288.730	3.775	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1cccc(OC(F)(F)F)c1	575358981	KNSZTMPJGCTQSI-SECBINFHSA-N	266.646	3.785	50	40	CHGB	
[N-]=[N+]=Nc1nc(-c2ccccc2)nc(C(Cl)Cl)n1	101411621	DQGBDPPDQSUDOC-UHFFFAOYSA-N	281.106	3.957	50	40	CHGB	
Cc1ccc(Br)c(CBr)c1	84199223	TYXBGGJWMHKOGK-UHFFFAOYSA-N	263.960	3.652	50	40	CHGB	
Cc1ccc([C@H](NC(=O)CCl)c2cccs2)cc1	4206998	UHTADWORDHCHCG-AWEZNQCLSA-N	279.792	3.501	50	40	CHGB	
CCOC(=O)c1sc2ccccc2c1N=C=S	71289381	VCJAKNNHSZAXJM-UHFFFAOYSA-N	263.343	3.812	50	40	CHGB	
CCOC(=O)N(N=O)c1ccc2c(c1)C(=O)c1ccccc1-2	4995258	VEZDKWODABZYMP-UHFFFAOYSA-N	296.282	3.542	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1ccc(SC(F)(F)F)cc1	4290634	WSAZPHMMLRGLDR-LURJTMIESA-N	283.702	3.864	50	40	CHGB	
Cc1cccc(-n2c(C)cc(C(=O)CCl)c2C)c1	8415015	GXPAAOVKNSSJQX-UHFFFAOYSA-N	261.752	3.824	50	40	CHGB	
O=C(N/N=C/c1ccc(-c2ccccc2)cc1)c1ccco1	231259	OOBAFHSONTYZGW-CPNJWEJPSA-N	290.322	3.711	50	40	CHGB	
Cc1cccc(C(=O)NNc2ccc(C)c(Cl)c2)c1	9113879	PQKARKJQZONNAY-UHFFFAOYSA-N	274.751	3.714	50	40	CHGB	
CC(C)(C)c1ccc2oc(=O)cc(CCl)c2c1	537545	LDRHULNLHRCWAE-UHFFFAOYSA-N	250.725	3.829	50	40	CHGB	biogenic
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NNc1ccccc1)C2	27061984	GCKSTEXGIZYKMX-CXAGYDPISA-N	270.376	3.512	50	40	CHGB	
Cc1cccc(Cc2cnc(NC(=O)[C@H](C)Cl)s2)c1	3491357	WJCNVVXIYYRCQY-JTQLQIEISA-N	294.807	3.608	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccco1	4579648	KJOKWPNBMGPCEZ-LDADJPATSA-N	284.359	3.731	50	40	CHGB	
Cc1ccsc1/C=C(\C#N)C(=O)c1ccccc1	6598681	PHKSSDCKYCAUOI-UKTHLTGXSA-N	253.326	3.846	50	40	CHGB	
CCCCCC/C=N/NC(=O)[C@@H]1C[C@@H]1c1ccccc1	97965570	ZOTVXAUIBYLCIN-SUBKYJBBSA-N	272.392	3.863	50	40	CHGB	
FC(F)C(F)(F)Oc1ccc(CBr)cc1	91252039	MZTLKRLBGMLXEL-UHFFFAOYSA-N	287.050	3.818	50	40	CHGB	in-vitro
O=C(N/N=C1\C[C@@H]2CC[C@H]1C2)c1ccc(Cl)cc1Cl	432881	RBIYAJLOEXUPBA-PRKNFIJWSA-N	297.185	3.899	50	40	CHGB	
CCc1ccc(NC(=O)/C(C#N)=C\c2ccc(O)cc2)cc1	213092778	NGFOHBFRWDCNLZ-PTNGSMBKSA-N	292.338	3.500	50	40	CHGB	
CC(C)C1=C(C#N)[C@H]2Nc3ccccc3N2C(Cl)=C1	72207484	PEJJFTKCMKWXKP-HNNXBMFYSA-N	271.751	3.815	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)cc1	6840263	KOEVFEOGNKVALY-DRHRHSHTSA-N	282.387	3.597	50	40	CHGB	
N#Cc1ccc(C(=O)CCCCCBr)cc1	309285100	HTJRRGIDRIZJTR-UHFFFAOYSA-N	280.165	3.696	50	40	CHGB	
C/C(=N/NC(=O)c1c[nH]c2ccccc12)[C@@H]1C[C@H]2CC[C@@H]1C2	36505173	GOOORYDGQVACNL-XDJMIODTSA-N	295.386	3.710	50	40	CHGB	
ClCCc1c[nH]c2cc(Br)ccc12	199564169	ZKYNOUNTDULUNX-UHFFFAOYSA-N	258.546	3.712	50	40	CHGB	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2ccccc2)C1	12403703	YWFCZXRNYVBTRY-DUPDJQDOSA-N	268.360	3.705	50	40	CHGB	
O=C(Cl)Cc1ccc(-c2nc3ccccc3o2)cc1	41127104	QLQXTUWLXYXVKW-UHFFFAOYSA-N	271.703	3.803	50	40	CHGB	
CN(C)c1ccc(/C=C(/C#N)C(=O)c2ccccc2)cc1	13139336	ZDFLQGAJFFWSSF-VBKFSLOCSA-N	276.339	3.542	50	40	CHGB	
CC/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccccc1	13953977	XFJWPTFFMXCMNW-FYPAYUBKSA-N	292.382	3.721	50	40	CHGB	
COc1cc(C(=O)Cl)cc(Cl)c1OCC(C)C	72209143	FFJYQMWUPSZVKS-UHFFFAOYSA-N	277.147	3.762	50	40	CHGB	
ClCCn1c(CCl)nc2ccc(Cl)cc21	1763349	AKNZHAUTXUWGGO-UHFFFAOYSA-N	263.555	3.667	50	40	CHGB	
CCOc1ccccc1/C=C(\C#N)C(=O)Nc1ccccc1	28356303	RJTUUFVISHABRE-NTCAYCPXSA-N	292.338	3.631	50	40	CHGB	
C[C@H](NC(=O)/C(C#N)=C\C=C\c1ccco1)c1ccccc1	32561694	YNUSIIWOLGSJEO-GTCPAGODSA-N	292.338	3.620	50	40	CHGB	
CCc1cccc(CC)c1NC(=O)[C@@H](C)Br	39245161	XYLPVIJOTOKAKQ-SECBINFHSA-N	284.197	3.533	50	40	CHGB	
Brc1ccccc1[C@@H]1C[C@@H]1Br	252483999	FLUHKJFOJSKGNO-CBAPKCEASA-N	275.971	3.700	50	40	CHGB	
CN(C)c1ccccc1C(=O)CCCCCBr	575358345	WCEIZQZYJAIVDL-UHFFFAOYSA-N	298.224	3.891	50	40	CHGB	
C[C@H](Br)C(=O)c1cccc2ccccc12	1634149	FGZJTYQVOKKPSJ-VIFPVBQESA-N	263.134	3.806	50	40	CHGB	
S=C=Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1	2536567	SNLYDPFDLDFARQ-UHFFFAOYSA-N	284.171	3.973	50	40	CHGB	
CCC(=O)NC1=C(C#N)C2(CCCC2)Cc2ccccc21	4833198	IWRSCICQEMDWGE-UHFFFAOYSA-N	280.371	3.564	50	40	CHGB	
Cc1ccc(-c2noc(/C(C#N)=C\c3ccncc3)n2)cc1	96021445	KPLABPHFPUYDIK-GDNBJRDFSA-N	288.310	3.504	50	40	CHGB	
COc1ccc2nc(/C(C#N)=C\C=C\c3ccco3)[nH]c2c1	409390977	GLUXLAGXGSBFKV-HPAMGPHZSA-N	291.310	3.785	50	40	CHGB	
Fc1ccc(OC(F)(F)F)c(CBr)c1F	1083809791	JLXRVIINTJEQDN-UHFFFAOYSA-N	291.013	3.758	50	40	CHGB	
O=C(Cl)OCCC(F)(F)C(F)(F)C(F)(F)F	1565660574	CTOPXMFHERINLU-UHFFFAOYSA-N	276.535	3.585	50	40	CHGB	
CC(C)(C)[Si](C)(C)Oc1ccc(N)c([N+](=O)[O-])c1	196062267	IYNJDAOTEAHWJH-UHFFFAOYSA-N	268.389	3.561	50	40	CHGB	in-vitro
Cc1nn(-c2ccccc2)c2c1C(Cl)=C(C=O)[C@H](C)C2	5537842	ZTKFNCUVFVHECI-SNVBAGLBSA-N	286.762	3.522	50	40	CHGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)c1nc2ccccc2[nH]1	13402039	VXWBXCJYKGFHSX-XFFZJAGNSA-N	295.729	3.986	50	40	CHGB	
CN(C)c1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1	1597843	RSVHLYNBALNESL-GDNBJRDFSA-N	293.326	3.725	50	40	CHGB	
CCc1ccc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	103592485	WTXFLPLJVIDELP-KPKJPENVSA-N	297.310	3.776	50	40	CHGB	
C=CCC/C(C)=N/NC(=O)c1cccc(Br)c1	4579680	OIXYYXHVCRMIAN-XNTDXEJSSA-N	295.180	3.521	50	40	CHGB	
CN(C(=O)c1ccc(CCl)cc1)C1CCCCC1	37342699	BKOFAXWRUIZZTF-UHFFFAOYSA-N	265.784	3.830	50	40	CHGB	
Cc1cc(C)c2c(c1)CC(C)(C)[C@@H](Br)C2=O	15022824	SEYLSTAKPZQBAY-ZDUSSCGKSA-N	281.193	3.832	50	40	CHGB	
O=C(N/N=C/C(Cl)=C/c1ccccc1)c1cccs1	73356	ZYAXDDUXUKIJMB-VOANPMSRSA-N	290.775	3.744	50	40	CHGB	
N#CC(C#N)=Cc1cccc(OCc2ccccc2)c1	69352	GUPFBEZHZBWXGE-UHFFFAOYSA-N	260.296	3.696	50	40	CHGB	
C/C(=N\NC(=O)C12CC3CC(CC(C3)C1)C2)c1ccccc1	58660102	IGQWZPBZEMSVSI-DEDYPNTBSA-N	296.414	3.743	50	40	CHGB	
Cc1nn(Cc2ccccc2Cl)c(C)c1N=C=S	2536600	QVCXLIQYGGYVIL-UHFFFAOYSA-N	277.780	3.936	50	40	CHGB	
Cc1cc(C(=O)[C@H](C)Cl)c(C)n1Cc1ccco1	3887681	TXCCTMSFNZSVOX-JTQLQIEISA-N	265.740	3.556	50	40	CHGB	
CCCCc1ccc(C(=O)CBr)cc1	5832082	GJSCTQGKYDCGKE-UHFFFAOYSA-N	255.155	3.607	50	40	CHGB	
N#C/C(=C\c1ccc(F)cc1F)c1nc2ccccc2[nH]1	7000870	IXZHTDUEHYQVLB-YRNVUSSQSA-N	281.265	3.905	50	40	CHGB	
Cc1ccc(N2CCCCC2)c(NC(=O)[C@@H](C)Cl)c1	34776743	JOQBPMIZIFKETL-GFCCVEGCSA-N	280.799	3.551	50	40	CHGB	
COc1c(F)cc(F)cc1C(=O)CCCCCl	575358236	OMGKURWYMBBTEX-UHFFFAOYSA-N	262.683	3.565	50	40	CHGB	
FC(F)(F)c1nc(N=C=S)ccc1Br	953125030	JNHYGNIIVCHDPH-UHFFFAOYSA-N	283.072	3.597	50	40	CHGB	
Cc1ccc(-c2nnc(SCCCCl)n2C)c(C)c1	228977294	WCDRYUSZXNKWAG-UHFFFAOYSA-N	295.839	3.820	50	40	CHGB	
C[C@H](Cl)[C@@H](Cl)C(=O)Nc1cccc(Cl)c1	4852101	PHRJUUFQAZPKIY-IMTBSYHQSA-N	266.555	3.513	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2cccc(O)c2)c(C)c1	1410703	PPWDYKHBCJVGCC-OQLLNIDSSA-N	292.338	3.555	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1ccc(Cl)cc1C(F)(F)F	8855817	JMAMOGLJJAPISH-YFKPBYRVSA-N	286.080	3.925	50	40	CHGB	
CC(C)(C)OC(=O)n1cc(CCl)c2cccnc21	72338605	QNZOXNXWZZILHS-UHFFFAOYSA-N	266.728	3.558	50	40	CHGB	
Cc1ccsc1[C@H]1C(C#N)=C(N)OC2=C1CCCC2	293945	FQKPKUMKQHLBBW-CYBMUJFWSA-N	272.373	3.692	50	40	CHGB	
C[C@H](NC(=O)[C@@H](C)Cl)c1ccc(Cl)cc1Cl	2654600	LGSHJXQUNJYFNJ-RQJHMYQMSA-N	280.582	3.798	50	40	CHGB	
COc1ccccc1/C(C#N)=C/c1ccc([N+](=O)[O-])cc1	75454	CBXMUQVSRSEJFB-JLHYYAGUSA-N	280.283	3.668	50	40	CHGB	
COc1ccc(C)cc1NC(=O)[C@@H](Cl)c1ccccc1	3269679	MRMDXRDIBKSRAA-HNNXBMFYSA-N	289.762	3.922	50	40	CHGB	
COc1cc(C)nc(OCc2ccccc2)c1CCl	584649102	VTLCTOJLDMFEHV-UHFFFAOYSA-N	277.751	3.716	50	40	CHGB	
Cc1ccc2nc(/C(C#N)=C\c3ccc(C)o3)[nH]c2c1	13282924	CNEGNCUOFPNSCH-WQLSENKSSA-N	263.300	3.837	50	40	CHGB	
O=C(N/N=C1/C[C@H]2C=CC[C@H]12)c1cccc2ccccc12	4155944	XFOSLVGCLFKGGU-JPUDBKAVSA-N	276.339	3.522	50	40	CHGB	
Fc1ccc(Br)c(F)c1CBr	139157913	SUADETNEDXMNIG-UHFFFAOYSA-N	285.913	3.622	50	40	CHGB	
O=P(C(Cl)Cl)(N1CCCCC1)N1CCCCC1	4948778	CTOLMGFVCXKQKJ-UHFFFAOYSA-N	299.182	3.913	50	40	CHGB	
CN1C=CC=C/C1=C\C1=CC(=C(C#N)C#N)c2ccccc2O1	27515383	DKZJSGDTPQXCLG-XNTDXEJSSA-N	299.333	3.663	50	40	CHGB	
O=C(CCCCl)Nc1cc(Cl)cc(Cl)c1	6328626	TYAZQYKZYHHZHM-UHFFFAOYSA-N	266.555	3.951	50	40	CHGB	
CCOc1cc(C=C(C#N)C#N)ccc1OCC(C)C	37764	TUTJPZWFRUNRBF-UHFFFAOYSA-N	270.332	3.551	50	40	CHGB	
O=C(CCCCCBr)c1cccs1	167700429	XXLNUAVONWQRFI-UHFFFAOYSA-N	261.184	3.886	50	40	CHGB	
CCOC(=O)c1ccc(C(=O)CCCCCl)s1	575361880	PQAJFNFQFHHKQZ-UHFFFAOYSA-N	274.769	3.517	50	40	CHGB	
CCOc1cccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)c1	18192460	HMCPFCVLNNBZFP-UKTHLTGXSA-N	296.326	3.532	50	40	CHGB	
N#CC(C#N)=CC=C1C=CN(C2CCCCC2)C=C1	31940	SWOBRPDAQVNADP-UHFFFAOYSA-N	251.333	3.562	50	40	CHGB	
C/C(=N\NC(=O)c1cccc(Cl)c1)c1ccc(C)cc1	498105	QDISLBCCYIFZIP-LDADJPATSA-N	286.762	3.802	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1Cl)c1oc(C)cc1C	243309	PBSRAIUWBTUPPY-GZTJUZNOSA-N	290.750	3.704	50	40	CHGB	
N#C/C(=C/c1ccc([N+](=O)[O-])cc1)c1cccc([N+](=O)[O-])c1	107957531	RBHWBIVZKMKYKY-JYRVWZFOSA-N	295.254	3.567	50	40	CHGB	
COc1ccc(/C=C/C=C(\C#N)C(=O)C(C)(C)C)cc1	33678842	UYLYGFLKGRKDLI-AVJLEEFCSA-N	269.344	3.774	50	40	CHGB	
Cc1cccc(C)c1NC(=O)/C(C#N)=C\c1ccc(F)cc1	211473002	NREJGCUTBLYSJZ-GDNBJRDFSA-N	294.329	3.988	50	40	CHGB	
N#C/C(=C/c1ccc(F)cc1)C(=O)Nc1ccc(F)cc1	213899629	SZFGCUXCXGUVHB-XFXZXTDPSA-N	284.265	3.510	50	40	CHGB	
CCOc1ccc(NC(=O)N/N=C(/C)CC(C)C)cc1	5842135	KEBJUNSBZHQIES-ATVHPVEESA-N	277.368	3.629	50	40	CHGB	
Cc1ccc(/C=N\NC(=O)c2cccc3ccccc23)o1	15890243	CUEJWVCGPJQPRN-WQRHYEAKSA-N	278.311	3.505	50	40	CHGB	
COc1ccc(-c2nc(CCl)cs2)cc1OC	2617547	ZSIIOHCIYAMPJW-UHFFFAOYSA-N	269.753	3.566	50	40	CHGB	in-vitro
O=C1c2ccccc2O[C@@](Cl)(c2ccccc2)[C@H]1Cl	1685409	VNKBNKLZRVUPCT-GJZGRUSLSA-N	293.149	3.961	50	40	CHGB	
CCOc1cccc(NC(=O)/C(C#N)=C/c2cccs2)c1	18192439	PRPPGULQZNCBOB-FMIVXFBMSA-N	298.367	3.692	50	40	CHGB	
O=C1O[C@H](CCl)CN1c1ccc(Cl)c(Cl)c1	38478241	JYRRABPMIWWXDA-SSDOTTSWSA-N	280.538	3.557	50	40	CHGB	
C[C@@H](c1cccc(Cl)c1)N(C(=O)CCl)C1CC1	79421312	IICRSKCIAVZGPT-VIFPVBQESA-N	272.175	3.631	50	40	CHGB	
ClCCN(CCc1ccccc1)Cc1ccccc1	31923767	RIYGGTHDOLBTEM-UHFFFAOYSA-N	273.807	3.970	50	40	CHGB	
ClCc1nc2cccc(Br)c2s1	95950072	NWCKKFUGAURTQN-UHFFFAOYSA-N	262.559	3.798	50	40	CHGB	
CC(/C=C/c1ccco1)=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1	5620963	WKTFRPMWGZSNBM-IDDIXMCKSA-N	294.354	3.589	50	40	CHGB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C\c2ccc(C)o2)c1	17008256	OAZOXRDPIDYULB-ZROIWOOFSA-N	280.327	3.751	50	40	CHGB	
CC[C@H](C)c1ccc(OC[C@@H](C)OC(=O)CCl)cc1	1583922	OVKJZUVERCWXDR-NWDGAFQWSA-N	284.783	3.749	50	40	CHGB	
Cc1ccc(SCCC(=O)N/N=C/c2ccccc2)cc1	21322506	APNCNMQXVCJVLF-QGOAFFKASA-N	298.411	3.628	50	40	CHGB	
C[C@@]1(CCl)Nc2ccccc2C(=O)N1c1ccccc1	152607	WDVPQLGNNTUOLD-MRXNPFEDSA-N	286.762	3.714	50	40	CHGB	
O=C(NCc1ccc(Cl)cc1)[C@H](Cl)c1ccccc1	5901839	HKDMAIHIKATZTB-CQSZACIVSA-N	294.181	3.936	50	40	CHGB	
C=CCC[P+](C)(c1ccccc1)c1ccccc1	104186903	PZONGGQQLXBVRH-UHFFFAOYSA-N	255.321	3.861	50	40	CHGB	
CCc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2)s1	17008829	SYDCBRLNYPSKAD-BENRWUELSA-N	282.368	3.856	50	40	CHGB	
N#C/C(=C/c1cccs1)Cn1cnc2ccccc21	408691517	BPALSXGZZZJEJA-WQLSENKSSA-N	265.341	3.705	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/c2ccc(OC(C)C)cc2)cc1	43924958	MFKCTTRFGJWXOO-XDHOZWIPSA-N	296.370	3.546	50	40	CHGB	
S=C=NCc1ccc(Cl)c(Br)c1	1776010986	NXCCUWRMEIMFSQ-UHFFFAOYSA-N	262.559	3.705	50	40	CHGB	
O=C(Cl)/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1	16450584	XLSDRTLNHITFFM-SOFGYWHQSA-N	277.663	3.633	50	40	CHGB	
CO[C@H]1OO[C@H](OC)c2ccccc2-c2ccccc21	1685911	OJAUEKPDFNTHFB-HOTGVXAUSA-N	272.300	3.605	50	40	CHGB	
ClCCn1nccc1-c1ccc(Br)cc1	96527649	LYGKYIXJZPTXLO-UHFFFAOYSA-N	285.572	3.551	50	40	CHGB	
ClCCCc1ncc2ccc(Br)cc2n1	396143572	WKRHVWBNMLRBTI-UHFFFAOYSA-N	285.572	3.564	50	40	CHGB	
COc1ccc(/C(C)=C\CCBr)cc1	1719476	UCIUOBMDYYAHPU-WMZJFQQLSA-N	255.155	3.884	50	40	CHGB	
Cn1cc(/C=C(\C#N)C(=O)c2ccccc2)c2ccccc21	5546203	YLRRMAJEVCGXRK-RVDMUPIBSA-N	286.334	3.968	50	40	CHGB	
O=C(c1ccccc1)c1ccc(OCCCl)cc1	37296621	JDXBAJHRIRDYNV-UHFFFAOYSA-N	260.720	3.535	50	40	CHGB	in-vitro
CCCOC(=O)c1cccc(-c2ccc(C(=O)Cl)o2)c1	8729572	HAMCGDBPAGZJPH-UHFFFAOYSA-N	292.718	3.892	50	40	CHGB	
C[C@@H](CCl)OC(=O)Nc1cccc(C(F)(F)F)c1	1590795	GNJZSWVBNAVGMW-ZETCQYMHSA-N	281.661	3.881	50	40	CHGB	
CCCCC[C@@H](CCC)COC(=O)CBr	2048600	YMTIUBYSSBOZEN-LLVKDONJSA-N	279.218	3.921	50	40	CHGB	
C/C(=N\NC(=O)CCc1ccccc1)c1ccc(C)s1	5618509	KXPPMNUJCRTCGX-GHRIWEEISA-N	286.400	3.530	50	40	CHGB	
O=C(Nc1ccc(Cl)cc1)O/N=C(\Cl)CCl	100228974	RRXVRWOXCZHJRE-ZSOIEALJSA-N	281.526	3.680	50	40	CHGB	
CC1(C)[C@@H]2CC=C(/C=N/NC(=O)c3ccccc3F)[C@@H]1C2	103202625	CCBXBQTVACSRLT-ZONTVSLUSA-N	286.350	3.534	50	40	CHGB	
CCCC/C(C)=N/NC(=O)c1ccccc1Cl	4156087	KMEBZHXXFSBRRP-XNTDXEJSSA-N	252.745	3.636	50	40	CHGB	
C[C@H]1CCc2sc(C(=O)NN=C3CCCC3)cc2C1	15354609	FJKYXTIUISMPES-JTQLQIEISA-N	276.405	3.533	50	40	CHGB	
O=C(Cl)c1cccc(-c2nc3ccccc3o2)c1	19737451	JVUJDBUZPOFQRV-UHFFFAOYSA-N	257.676	3.874	50	40	CHGB	
CCOC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2)o1	9190167	BSYMSQCMDGAPAT-CXUHLZMHSA-N	292.722	3.680	50	40	CHGB	
N#C/C(=C/c1ccccc1F)c1cccc([N+](=O)[O-])c1	33900347	XJOISDCULXBNLS-JYRVWZFOSA-N	268.247	3.798	50	40	CHGB	
O=C(CCCCCBr)c1cccc(F)c1	144592233	LIOOEKCTKYGTNU-UHFFFAOYSA-N	273.145	3.964	50	40	CHGB	
Cc1ccc(-c2nc3ccccc3c(=O)n2CCCl)cc1	5942541	XSBXFTCRMPAUSL-UHFFFAOYSA-N	298.773	3.611	50	40	CHGB	
C[C@H](Cl)C(=O)N[C@@H](C)c1ccc(Cl)cc1Cl	2654602	LGSHJXQUNJYFNJ-BQBZGAKWSA-N	280.582	3.798	50	40	CHGB	
Cc1ccc2cc(C=C(C#N)C#N)c(Cl)nc2c1	422522	XPIFPPZUGUVUFL-UHFFFAOYSA-N	253.692	3.627	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1ccc(SC(F)F)cc1	12504883	RUOUYDZMQZBPCH-ZCFIWIBFSA-N	265.712	3.567	50	40	CHGB	
CCCCCCC[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	2060154	YKWKRAXSVNMFEQ-LBPRGKRZSA-N	288.391	3.694	50	40	CHGB	
O=C(NNc1cccc(C(F)(F)F)c1)c1ccccc1F	12763836	SIHOELBVFBNUKT-UHFFFAOYSA-N	298.239	3.601	50	40	CHGB	
CCCCCCC(=O)N/N=C\c1c(O)ccc2ccccc12	62787721	RFXXKZYVZPZUSA-UYRXBGFRSA-N	298.386	3.966	50	40	CHGB	
COC(=O)[C@H](Br)c1ccc(Cl)c(Cl)c1	22116340	GJCPCGAKJFTMFO-MRVPVSSYSA-N	297.963	3.602	50	40	CHGB	
ClCCSCCSCCSCCCl	1689397	MINLWGQAHTUHFI-UHFFFAOYSA-N	279.323	3.664	50	40	CHGB	
O=C(CCl)N[C@H](c1ccccc1)C1CCCCC1	62146676	IITQKRYHVBAQKP-OAHLLOKOSA-N	265.784	3.663	50	40	CHGB	
O=C(N/N=C/c1cccs1)c1ccc2ccccc2c1	15934299	RNISMNSUTYUMRN-GZTJUZNOSA-N	280.352	3.665	50	40	CHGB	
FC(F)(F)COc1ccc2ncc(CCl)cc2c1	72226729	OQRXABWHRWJNPB-UHFFFAOYSA-N	275.657	3.915	50	40	CHGB	
NCc1cc(F)cc(S(F)(F)(F)(F)F)c1	97950011	FKGCFDAJSOIINF-UHFFFAOYSA-N	251.195	3.942	50	40	CHGB	
O=C(N/N=C/C1CCCCC1)c1ccc(Cl)cc1	4917873	OMOORDSBDHKWJZ-MHWRWJLKSA-N	264.756	3.636	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1ccc(OC(F)(F)F)c(F)c1	575359974	BESCBFBBBLXCNK-SSDOTTSWSA-N	284.636	3.924	50	40	CHGB	
COc1ccc(NC(=O)c2ccc(CCl)cc2)cc1	8231188	IIHZHLGKXVFAJZ-UHFFFAOYSA-N	275.735	3.686	50	40	CHGB	
N#CC1=CN(Cc2ccccc2)[C@@H](C#Cc2ccccc2)C=C1	5519242	BKRIZWWORZRMRX-NRFANRHFSA-N	296.373	3.886	50	40	CHGB	
O=C(NC[C@H]1C[C@@H]2CC[C@@H]1C2)[C@@H](Cl)c1ccccc1	100986352	STHHGXBIOQJCIL-NGFQHRJXSA-N	277.795	3.519	50	40	CHGB	
CCCCOc1ccc(/C=C/C(=O)Cl)cc1OC	62715635	WBCSOQVESVENSS-SOFGYWHQSA-N	268.740	3.653	50	40	CHGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2c(C)cccc2C)o1	17008250	WAUIWTMHUUUCJK-ZROIWOOFSA-N	280.327	3.751	50	40	CHGB	
CCOc1cc(/C=C(\C#N)C(=O)C(C)(C)C)ccc1OC	6945216	XPWJUKQXVZZQEZ-UKTHLTGXSA-N	287.359	3.616	50	40	CHGB	
Cc1cccc(C(=O)N/N=C/c2ccccc2OC(C)C)c1	408604684	WBWQCFMLOCERMB-XDHOZWIPSA-N	296.370	3.546	50	40	CHGB	
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=N\NC(=O)c1ccccc1F	229679172	CCBXBQTVACSRLT-ZEZOWNKWSA-N	286.350	3.534	50	40	CHGB	
FC(F)(F)Oc1cccc(CCBr)c1	61703794	RZHWLCIKYSVRGJ-UHFFFAOYSA-N	269.060	3.523	50	40	CHGB	
CSC(SC)=C(C#N)C(=O)c1cccc(Cl)c1	95661	LFTHVHSELNRTRB-UHFFFAOYSA-N	283.805	3.984	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)o1	6278897	OUFFYMLPGKPBCF-FRKPEAEDSA-N	297.141	3.659	50	40	CHGB	
CCc1ccc(/C(C)=N/NC(=O)c2ccc(C)cc2)cc1	5477233	DMPUUXNTFMMQKW-XMHGGMMESA-N	280.371	3.711	50	40	CHGB	
CCc1ccc(/C=C(\C#N)c2nc(C)cs2)cc1[N+](=O)[O-]	8207332	GASCHJZAPZBKBT-AWNIVKPZSA-N	299.355	3.986	50	40	CHGB	
C/C(=N\NC(=O)Cc1ccc(C)cc1)c1ccc(C)cc1C	409366063	SMDAPQUQPYTAFV-CAPFRKAQSA-N	294.398	3.695	50	40	CHGB	
c1ccc(P2c3ccccc3Nc3ccccc32)cc1	73335825	MZQSQFVAWRNADT-UHFFFAOYSA-N	275.291	3.502	50	40	CHGB	
COC(=O)c1ccc2cc(CBr)ccc2c1	34132615	XBTKJZFLHRRZQG-UHFFFAOYSA-N	279.133	3.521	50	40	CHGB	
COc1cc(-c2nc(CCl)c(C)o2)ccc1F	39320632	KSTCHSVNMWSHJJ-UHFFFAOYSA-N	255.676	3.537	50	40	CHGB	
C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)CCl	32115769	JSLREWHVSHKICX-LURJTMIESA-N	267.539	3.569	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C\c1cccc(OC)c1	8653294	BAZYENOBFGECBI-UVTDQMKNSA-N	295.275	3.826	50	40	CHGB	
Cc1ccccc1/C=N\NC(=O)c1cc2ccccc2o1	408844262	HNWWZHPLXKHHQU-WQRHYEAKSA-N	278.311	3.505	50	40	CHGB	
Cc1ccc(C(=O)N/N=C\c2ccc(C(C)C)cc2)cc1	33319073	BPHOGPHRKWUNLT-UNOMPAQXSA-N	280.371	3.882	50	40	CHGB	
BrCCCCOCCCc1ccccc1	45627673	ZUDRXVVJNJHULP-UHFFFAOYSA-N	271.198	3.811	50	40	CHGB	
Cc1occc1C(=O)N/N=C/c1ccc(Cl)c(Cl)c1	45376	VDHABQSZDRKIHO-FRKPEAEDSA-N	297.141	3.659	50	40	CHGB	
CC(C)Oc1ccc(/C=C(\C#N)C(=O)C(C)(C)C)cc1	6828080	UFIWUCLTXFGMLY-GXDHUFHOSA-N	271.360	3.996	50	40	CHGB	
CC[C@@H](C)Oc1c(Cl)cc(C=C(C#N)C#N)cc1OC	409370098	KYONELNFUWUVDJ-SNVBAGLBSA-N	290.750	3.956	50	40	CHGB	
COc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	39207965	OWEGHJZHCKGHFI-CQSZACIVSA-N	260.720	3.858	50	40	CHGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2cccc(C)c2)cc1	5745132	OKLQDXXGHMPGQZ-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
CC(C)c1ccc(/C=N/NC(=O)C2CCCCC2)cc1	327848	BEQXJVAHZVVXBI-LDADJPATSA-N	272.392	3.840	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccn1	4611169	GSRBRNVBHRBNOC-DEDYPNTBSA-N	295.386	3.533	50	40	CHGB	
CCOc1ccc(Cl)cc1/C=N/NC(=O)OC(C)(C)C	382264	NGAOLGYLJSSEBS-CXUHLZMHSA-N	298.770	3.597	50	40	CHGB	
CCOC(=O)/C(C#N)=C\Nc1ccc(-c2ccccc2)cc1	12356977	BEAYNHUNFJQNTI-SSZFMOIBSA-N	292.338	3.736	50	40	CHGB	
CCc1ccc(/C(C)=N\NC(=O)CCc2ccccc2)cc1	33437851	ZZIRUPUXYFINOE-HKWRFOASSA-N	294.398	3.722	50	40	CHGB	
N#C/C(=C1\CCCCCN1)c1nc2ccccc2s1	105080680	GWURAYWWDPHSTC-QXMHVHEDSA-N	269.373	3.695	50	40	CHGB	
Cc1cccc(Oc2ccc(NC(=O)CCl)cc2)c1	12504812	LKKVQLUPJCNHKZ-UHFFFAOYSA-N	275.735	3.965	50	40	CHGB	
CC(C)(C)C1=C[C@@H](Cl)[C@@](Cl)(C(C)(C)C)C(=O)C1=O	2271627	LEUWHXYMAWMEJP-OTYXRUKQSA-N	291.218	3.742	50	40	CHGB	
C[C@H](/C(Cl)=C/O[Si](C)(C)C)N1CCCCC1	195794925	MCWFLXFOWLOKLY-JPQYHBGPSA-N	261.869	3.793	50	40	CHGB	
COCOCCCCCO[Si](C)(C)C(C)(C)C	195474370	TUWODTBCUFLFAY-UHFFFAOYSA-N	262.466	3.799	50	40	CHGB	
CC(C)c1ccc(/C=N/NC(=O)Nc2ccccc2)cc1	498006	UVPSILNKSYIULA-LDADJPATSA-N	281.359	3.966	50	40	CHGB	
O=NN(CCCl)C(=O)Nc1ccc(Cl)c(Cl)c1	4963076	NCLKIDZGWJFIDA-UHFFFAOYSA-N	296.541	3.748	50	40	CHGB	
c1ccc(P2(c3ccccc3)=NSN=S=N2)cc1	104229502	IALGZRLAAUEWQC-UHFFFAOYSA-N	291.341	3.780	50	40	CHGB	
COc1cccc2c1[C@@H]1C=C[C@@H]2[C@H]2[C@@H](Cl)[C@@H](Cl)[C@H]12	104286171	VREJDJQVXUVOSX-BECKRBFASA-N	281.182	3.907	50	40	CHGB	
CC(C)(C)c1ccc(/C=N/NC(=O)c2ccccc2)cc1	4422848	RGKXWPCYOYNHPM-CPNJWEJPSA-N	280.371	3.748	50	40	CHGB	
O=C(Cl)c1ccc(COc2ccccc2Cl)o1	6336999	NMYUXDZCDXFZDD-UHFFFAOYSA-N	271.099	3.891	50	40	CHGB	
N#C/C(=C\c1cccc(Oc2ccccc2)c1)C(N)=S	408545238	ZYOCHHGSQRHXFI-UKTHLTGXSA-N	280.352	3.672	50	40	CHGB	
Cc1cccc(Cc2cnc(NC(=O)[C@@H](C)Cl)s2)c1	3491355	WJCNVVXIYYRCQY-SNVBAGLBSA-N	294.807	3.608	50	40	CHGB	
Fc1ccc(C(F)(F)F)cc1CCBr	199552912	VPJVPOCZPAPYIC-UHFFFAOYSA-N	271.051	3.782	50	40	CHGB	
O=C(Cl)c1ccc(Br)c(Cl)c1F	95704870	RDROSACDCVYEEB-UHFFFAOYSA-N	271.900	3.621	50	40	CHGB	
N#C/C(=C\c1ccc(Cl)s1)C(=O)NC1CCCCC1	563928	LYBQWQSRCBVRIA-CSKARUKUSA-N	294.807	3.757	50	40	CHGB	
N#CC1=C(/N=C/c2ccc(Br)cc2)CCC1	3175349	GNZROZASINXUAN-CXUHLZMHSA-N	275.149	3.830	50	40	CHGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2)s1	16991442	VKSMEPCSRSLIAQ-XFXZXTDPSA-N	268.341	3.602	50	40	CHGB	
Cc1ccccc1/C=C(\C#N)c1nc2ccccc2n1C	4235602	VCMSKKSDYWJPNH-RVDMUPIBSA-N	273.339	3.946	50	40	CHGB	
Cc1cc2nc(/C(C#N)=C/c3cccc(O)c3)[nH]c2cc1C	8301702	TVFIAMDDVYHLPU-RIYZIHGNSA-N	289.338	3.950	50	40	CHGB	
C[C@@H](Cl)C(=O)c1cc(F)cc(C(F)(F)F)c1	309148485	CYBIBNHTRUZGHU-RXMQYKEDSA-N	254.610	3.655	50	40	CHGB	
CCCC[P@](=O)(Cl)N(CCCl)CCCl	104390798	GVKUZMOTXUKIKW-AWEZNQCLSA-N	280.563	3.998	50	40	CHGB	
C[C@H]1CC(C)(C)N(C)c2ccc(C=C(C#N)C#N)cc21	113773449	BKYMVYBOYMMIBT-LBPRGKRZSA-N	265.360	3.839	50	40	CHGB	
C/C(=N\NC(=O)[C@H](C)Sc1ccccc1)c1ccccc1	408771911	KAYHUBKIDQZXKF-RAOBZKRQSA-N	298.411	3.708	50	40	CHGB	
O=C(N/N=C\c1c(F)cccc1Cl)Nc1ccccc1	136942225	GPVVAYDVYUORJL-MFOYZWKCSA-N	291.713	3.635	50	40	CHGB	
CCc1ccccc1N/C=C(\C#N)C(=O)Nc1ccccc1	57413874	PIRCFEMROKJQOA-FYWRMAATSA-N	291.354	3.707	50	40	CHGB	
O[C@H](c1ccccc1)P(c1ccccc1)c1ccccc1	68569415	QNOSOLCHALSSJS-IBGZPJMESA-N	292.318	3.810	50	40	CHGB	
CC(C)(C)c1ccc(C(=O)N/N=C/Cc2ccccc2)cc1	4113244	HWTIHJWZECILGK-XSFVSMFZSA-N	294.398	3.942	50	40	CHGB	
Cc1ccc(-c2ccc(C(=O)Cl)o2)c([N+](=O)[O-])c1	15417169	IJMALMYZUFFFLX-UHFFFAOYSA-N	265.652	3.542	50	40	CHGB	
CCCC[C@@H]1C(C#N)=C(C)NC2=C1C(=O)CC(C)(C)C2	20218640	PYVKIQMLTVKMHS-GFCCVEGCSA-N	272.392	3.837	50	40	CHGB	
Clc1nccc2sc(CBr)cc12	35269825	WFAPVCILZFJNIT-UHFFFAOYSA-N	262.559	3.845	50	40	CHGB	
CCCCCCOc1ccccc1/C=N\NC(=O)C(C)C	32923262	SLRYRVPXHWFDFT-AQTBWJFISA-N	290.407	3.752	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C/[C@@H]3C[C@H]4C=C[C@H]3C4)nc2c1	102653048	ZKASZTPBMXNUTO-PBINTPABSA-N	275.355	3.991	50	40	CHGB	
O=C(OC[C@H]1CC=CC[C@@H]1CCl)c1ccccc1	1566085	PTQJVPYPRYUOPC-ZIAGYGMSSA-N	264.752	3.665	50	40	CHGB	
C[C@@H](Cl)CN1COc2ccc3ccccc3c2C1	6491818	IFURVKPDMUFILX-LLVKDONJSA-N	261.752	3.619	50	40	CHGB	
C[C@@H](Br)c1ccccc1OC(F)F	36894541	XPTZLLQAWPBSGF-ZCFIWIBFSA-N	251.070	3.744	50	40	CHGB	
CCCCOc1cc(Cl)c(C(=O)Cl)cc1[N+](=O)[O-]	225726583	CRDOFAYKAYBZMH-UHFFFAOYSA-N	292.118	3.806	50	40	CHGB	
O=C(CCCCl)Nc1nc2c(Cl)cccc2s1	3231127	ULJUORLRQXCNMQ-UHFFFAOYSA-N	289.187	3.907	50	40	CHGB	
COC(=O)c1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	575362207	AAQCGYJHCCXRDG-AWEZNQCLSA-N	288.730	3.636	50	40	CHGB	
O=C1c2ccccc2C(Br)c2ccccc21	1608868	JOCKUVSACGIBRW-UHFFFAOYSA-N	273.129	3.715	50	40	CHGB	
Br[C@@H]1[C@H](Br)C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]12	104057385	XPLIAANQNFCYMM-IHICSVBISA-N	294.030	3.579	50	40	CHGB	
Cc1cc(Cl)ccc1NC(=O)/C(C#N)=C/c1ccncc1	408811773	AMKDANSWFDWMEV-UKTHLTGXSA-N	297.745	3.589	50	40	CHGB	
Nc1ccc(S(F)(F)(F)(F)F)cc1C(=O)O	169809236	DFHCZVVWCSOMKA-UHFFFAOYSA-N	263.187	3.624	50	40	CHGB	
N#C/C(=C\c1ccccc1O)C(=O)Nc1ccccc1Cl	5678513	FGARWGACMAXXGP-FMIVXFBMSA-N	298.729	3.591	50	40	CHGB	
N#CC(C#N)=Cc1ccc(OCc2ccccc2F)cc1	40007475	WDUQIBNKPFWHTB-UHFFFAOYSA-N	278.286	3.835	50	40	CHGB	
Clc1cccc(CC(Br)Br)c1	1712225	LZGPPHLLRMVPAR-UHFFFAOYSA-N	298.405	3.998	50	40	CHGB	
Cc1c(C#N)c(NC(=O)CCl)n(C2CCCCC2)c1C	4205931	BNIPESWBPSIISE-UHFFFAOYSA-N	293.798	3.659	50	40	CHGB	
CC[C@@H](C)/C(C)=N/NC(=O)c1cc2ccccc2cc1O	5753617	OFXIDEJUYRWVIX-UCXYNXEWSA-N	284.359	3.697	50	40	CHGB	
COc1ccc(C(=O)/C(C#N)=C/c2ccccc2F)cc1	7714516	BUMROAVBBWRIIY-GXDHUFHOSA-N	281.286	3.624	50	40	CHGB	
CCOC(=O)/C(C#N)=C\c1ccc(-c2ccc(C)cc2)o1	4825306	VZZTVXVRLVXZDA-UVTDQMKNSA-N	281.311	3.725	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)c2oc3ccccc3c2C)cc1	8342987	XDRSVWMTGAIXPL-YBFXNURJSA-N	292.338	3.814	50	40	CHGB	
CC(=O)c1cccc(NC(=O)[C@H](Cl)c2ccccc2)c1	3276842	XFABMDZCLFWKQA-OAHLLOKOSA-N	287.746	3.808	50	40	CHGB	
CC(=O)[C@H](Cc1cc(Cl)ccc1Cl)SC#N	3434839	GZGWGYAKMGPUGN-NSHDSACASA-N	274.172	3.708	50	40	CHGB	
O=C(Cl)c1ccc(Cl)cc1OC(F)(F)F	91252000	ZYZNCCXCNJYIHJ-UHFFFAOYSA-N	259.010	3.618	50	40	CHGB	
C[C@H](Br)[C@H](C)C(Cl)(Cl)Cl	1673435	GGLUIKUWBLTLKN-IMJSIDKUSA-N	254.382	3.776	50	40	CHGB	
COc1ccc(-n2c(C)cc(C=C(C#N)C#N)c2C)cc1	807370	ATMRYGOKVSGSSV-UHFFFAOYSA-N	277.327	3.533	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/c2ccccc2C)c(Cl)c1	9190581	RZGZJCLMSQCDIJ-VCHYOVAHSA-N	286.762	3.721	50	40	CHGB	
N#C/C(=C/c1cccnc1)c1nc(-c2ccncc2)cs1	58180227	SNISCDQTKHVOGL-ZSOIEALJSA-N	290.351	3.664	50	40	CHGB	
CC(C)CCc1nnc([C@H](Cl)c2ccccc2)o1	37371039	DFJNEFBNPVNATH-CYBMUJFWSA-N	264.756	3.986	50	40	CHGB	in-vitro
COc1ccc(/C=C(\C#N)C(=O)c2sccc2C)cc1O	44028427	POTUKTDDMWKFPY-KPKJPENVSA-N	299.351	3.561	50	40	CHGB	
CCCCC(O)(CCCC)C(=O)NNc1ccc(C)cc1	2274459	SYBYIVKSULWSGF-UHFFFAOYSA-N	292.423	3.550	50	40	CHGB	
CC1=C(C)C[C@@](SC#N)(c2ccccc2)[S@@](=O)C1	4114111	AOFBQXARQKLGJS-KBXCAEBGSA-N	277.414	3.542	50	40	CHGB	
CCCC1CCC(=NNC(=O)OC(C)(C)C)CC1	4934211	PKJUTNWMZUGLIA-UHFFFAOYSA-N	254.374	3.857	50	40	CHGB	
CC(=O)c1sc(-c2ccccc2)cc1NC(=O)CCl	159968	HQZNQOLGAVPZBL-UHFFFAOYSA-N	293.775	3.795	50	40	CHGB	
Cc1cc(C)c2nc(NNC(=O)c3ccccc3)sc2c1	429771	ZSTWSDNAHDWVRM-UHFFFAOYSA-N	297.383	3.670	50	40	CHGB	
O=C(CCl)Nc1nc2c(ccc3ccccc32)s1	6244046	AOMXBLWHLBJHLZ-UHFFFAOYSA-N	276.748	3.627	50	40	CHGB	
Cc1csc(/C(C#N)=C\c2ccc(O)c(Cl)c2)n1	49391250	SEYHYWRDKKZCOZ-WMZJFQQLSA-N	276.748	3.875	50	40	CHGB	
O=C(O)Cc1ccc(S(F)(F)(F)(F)F)cc1	97949956	HAIVYRSOFXWOFO-UHFFFAOYSA-N	262.199	3.971	50	40	CHGB	
Cc1ccc(CO[C@@H](CCl)CBr)cc1	110748230	XBOMZMKAUWTGGJ-LLVKDONJSA-N	277.589	3.514	50	40	CHGB	
CCOc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1	408545290	XKMKXNLEGRXOGY-WJDWOHSUSA-N	293.322	3.848	50	40	CHGB	
CC(C)(C)c1ccc(C(=O)N/N=C/c2cccs2)cc1	368546	YIQBGRGXSLHLBA-GZTJUZNOSA-N	286.400	3.810	50	40	CHGB	
Cc1ccc(C(=O)/C(C#N)=C/c2ccc(N(C)C)cc2)cc1	4674972	XLMNJZOVYPNMKD-SFQUDFHCSA-N	290.366	3.851	50	40	CHGB	
C[C@@H]1CCc2nc(/C(C#N)=C\c3ccncc3)sc2C1	6714079	VXMDOTWOQDRWDR-NASPGAHYSA-N	281.384	3.727	50	40	CHGB	
BrCC1(c2ccc(Br)cc2)CC1	49792240	PQCFQXINIQHGPH-UHFFFAOYSA-N	289.998	3.876	50	40	CHGB	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)C(=O)O	503567	KFMUVFRRFPNALE-JXMROGBWSA-N	273.675	3.592	50	40	CHGB	
CCCCCCCCCC(=O)N/N=C\c1cccnc1	104164026	FYJMVCCIZUIZLG-JXAWBTAJSA-N	275.396	3.672	50	40	CHGB	
CC(C)/C(=N/NC(=O)CCc1ccccc1)c1ccccc1	95935800	USEZJIUQHQINQB-VZCXRCSSSA-N	294.398	3.796	50	40	CHGB	
C[C@@H]1C/C(=N/NC(=O)OC(C)(C)C)CC(C)(C)C1	5208180	UWHNZIMMXRGUEK-BXSDCGNMSA-N	254.374	3.713	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2)s1	2735364	VKSMEPCSRSLIAQ-FMIVXFBMSA-N	268.341	3.602	50	40	CHGB	
N#C/C(=C/c1ccco1)c1nc(O)c2cc(Cl)ccc2n1	33471776	XFPRRLLXQDHTGX-TWGQIWQCSA-N	297.701	3.646	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	3066211	CVBXUJHXQAXTNE-YFKPBYRVSA-N	286.080	3.925	50	40	CHGB	
CC(C)c1ccc(C(=O)N/N=C/[C@@H]2C[C@@H]3C=C[C@H]2C3)cc1	5727482	DSGUKYIQVYQZRD-WQIBQSJNSA-N	282.387	3.738	50	40	CHGB	
CC(C)=CCC[C@@H](C)CCC/C(C)=N\NC(N)=O	13575531	MCXXQSSIHYOZEK-CZWGUHTPSA-N	253.390	3.583	50	40	CHGB	
CCCCCCOC(=O)[C@@](C)(O)[C@@H](Cl)c1ccccc1	1734160	CJTIVRXBDPQVHX-HOCLYGCPSA-N	298.810	3.841	50	40	CHGB	
COc1cccc2c1[C@H]1C=C[C@@H]2[C@H]2[C@@H](Cl)[C@@H](Cl)[C@H]12	104286176	VREJDJQVXUVOSX-WWYRSNQNSA-N	281.182	3.907	50	40	CHGB	
COc1ccc(F)c(-c2nc(CCl)c(C)o2)c1	39320623	AIWDDZHGIUIVQW-UHFFFAOYSA-N	255.676	3.537	50	40	CHGB	
N#C/C(=C/c1ccc(Cl)cc1)c1nnc2n1CCCCC2	3893079	RCILCNPPPYOXBJ-RAXLEYEMSA-N	298.777	3.722	50	40	CHGB	
C[C@H](Br)C(=O)Nc1cccc2ccccc12	3161391	DWJREIMLLUYESG-VIFPVBQESA-N	278.149	3.562	50	40	CHGB	
O=C(CCCCl)Nc1cc(Cl)ccc1Cl	4136201	HZRGTQHISGUOCM-UHFFFAOYSA-N	266.555	3.951	50	40	CHGB	
Cc1ccc(NC(=O)N/N=C\c2ccc(Cl)s2)cc1	408965997	KUJQGCSAABKCMF-NVNXTCNLSA-N	293.779	3.866	50	40	CHGB	
C[C@@H](Br)C(=O)c1ccc(Cl)cc1Cl	40933663	KQHLBMVGQBPSMT-RXMQYKEDSA-N	281.964	3.960	50	40	CHGB	
O=C(CCCCl)c1cc(Br)ccc1F	36180214	OOMLHUBIEZHEAX-UHFFFAOYSA-N	279.536	3.790	50	40	CHGB	
CCO[Si](CCCc1ccccc1)(OCC)OCC	196086953	SHVOOORFDZIMDB-UHFFFAOYSA-N	282.456	3.668	50	40	CHGB	
C[C@H](Sc1ccccc1)C(=O)NN=C1CCCCCC1	313850	SCKIWEXVLOLPLV-ZDUSSCGKSA-N	290.432	3.994	50	40	CHGB	
BrCCc1ccc(CBr)cc1	59338493	ZHUAKSGTDRKKNB-UHFFFAOYSA-N	277.987	3.519	50	40	CHGB	
C[C@H]1C/C(=N\NC(=O)c2ccccc2)CC(C)(C)C1	4979224	ZSOAREHTIRHVGC-KNEMVRMJSA-N	258.365	3.619	50	40	CHGB	
ClCc1ccc(Oc2cnc3ccccc3n2)nc1	43220380	PISIFVOFSBOMFB-UHFFFAOYSA-N	271.707	3.556	50	40	CHGB	
CC[C@H](C)NC(=O)/C(C#N)=C/c1ccc(C(C)C)cc1	46705549	WTVPBAAEOKYUJJ-RKPNYOAGSA-N	270.376	3.632	50	40	CHGB	
Clc1cc2c(cc1Cl)[C@H](Cl)N[C@H](Cl)N2	199742909	YUGVIGXQYRRDQJ-HTQZYQBOSA-N	271.962	3.768	50	40	CHGB	
CCC(/C=C/c1ccccc1)=N/NC(=O)c1ccccc1	5664129	NVLUWSJEWWDZLL-JFXYMNFESA-N	278.355	3.896	50	40	CHGB	
C[C@H](CBr)Oc1cccc2c1CCCC2	41389329	SKGPXKVNHSXQRZ-SNVBAGLBSA-N	269.182	3.728	50	40	CHGB	
N#C/C(=C/c1cccs1)c1ccc(C(=O)O)cc1	6472966	VPFPTUOCNIIMRK-WQLSENKSSA-N	255.298	3.510	50	40	CHGB	
O=C(CC12CC3CC(CC(C3)C1)C2)NN=C1CCCC1	5863504	XXQRFYYFAQIVMU-UHFFFAOYSA-N	274.408	3.639	50	40	CHGB	
CC(C)[C@@H](Br)c1cncc(Br)c1	96510310	JMHTVOFLLJQYCZ-SECBINFHSA-N	293.002	3.936	50	40	CHGB	
N#C/C(=C\Nc1ccccc1O)c1nc2ccccc2o1	324796	UNNYEWGSVAREMX-ZHACJKMWSA-N	277.283	3.510	50	40	CHGB	
Cc1cc(C(=O)NN=C2CCCCC2)c2ccccc2n1	262901	FUZMULJCDAKXRP-UHFFFAOYSA-N	281.359	3.593	50	40	CHGB	
CC(=O)[C@@H](Cc1cc(Cl)ccc1Cl)SC#N	3434837	GZGWGYAKMGPUGN-LLVKDONJSA-N	274.172	3.708	50	40	CHGB	
C/C(CCc1ccccc1)=N\NC(=O)Nc1ccccc1	4579578	QKLDIBOZNGUGHL-XMHGGMMESA-N	281.359	3.817	50	40	CHGB	
COC(=O)N/N=C(\C)c1ccc(C2CCCCC2)cc1	5892507	MFYZJAQGNFAJBG-SFQUDFHCSA-N	274.364	3.814	50	40	CHGB	
Cc1cccc(C(=O)Oc2cccc(C(=O)Cl)c2)c1	218727662	KVONHOMPKRTFBA-UHFFFAOYSA-N	274.703	3.593	50	40	CHGB	
CC(C)C(NC(=O)[C@@H](Br)C(C)(C)C)C(C)C	2570590	DKPYUPHASCKUQG-LLVKDONJSA-N	292.261	3.593	50	40	CHGB	
FC(F)Oc1ccc(Cl)cc1CBr	3885224	LCYMNTIAZDUPTP-UHFFFAOYSA-N	271.488	3.836	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C1\CCCCc2ccccc21	6674803	BNGWELBHDGWILF-SAPNQHFASA-N	274.364	3.642	50	40	CHGB	
O=C(CCl)Nc1ccc(N2CCc3ccccc32)cc1	71378538	DBCXVEIQFRNKSU-UHFFFAOYSA-N	286.762	3.558	50	40	CHGB	in-vitro
COc1ccccc1NC(=O)NNc1c(C)cc(C)cc1C	2656386	RRPCYVNBEWKKBZ-UHFFFAOYSA-N	299.374	3.769	50	40	CHGB	
Cc1ccccc1/C=C(/C#N)C(=O)N[C@@H](C)c1ccccc1	59133103	RMDIBCNGTCQMBZ-BRYHAGSVSA-N	290.366	3.779	50	40	CHGB	
O=[N+]([O-])c1ccc(C(F)(F)F)cc1CBr	95931946	WJRRHFDQKYISTH-UHFFFAOYSA-N	284.031	3.509	50	40	CHGB	
ClCc1nnc(COc2cccc3ccccc23)o1	20135855	GEGNNCHPWDNZTL-UHFFFAOYSA-N	274.707	3.541	50	40	CHGB	
Br[C@@H]1[C@H](Br)C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]12	104057381	XPLIAANQNFCYMM-XJHPQEAJSA-N	294.030	3.579	50	40	CHGB	
C[C@H]1CC[C@@](C)(C(=O)NNc2ccccc2)C1(C)C	3845594	UUKMSWFSIKIPMD-LRDDRELGSA-N	260.381	3.592	50	40	CHGB	biogenic
COc1cccc(NC(=O)/C(C#N)=C\c2sccc2C)c1	192545254	ZWPRWBZMVZIWFR-WQLSENKSSA-N	298.367	3.611	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1C)c1ccc(C)c(C)c1	5620103	MAHJYGWDMYFIQV-XDJHFCHBSA-N	280.371	3.766	50	40	CHGB	
COc1ccc(C(=O)[C@H](C)Cl)cc1C(F)(F)F	575360748	LZRDANAHKZWMEE-LURJTMIESA-N	266.646	3.524	50	40	CHGB	
C[C@H]1CC[P@@](=O)(c2ccccc2)c2ccccc21	1562939	NYXURIMGUCILOG-SCLBCKFNSA-N	256.285	3.508	50	40	CHGB	
CC(C)Oc1ccccc1/C=N/NC(=O)Nc1ccccc1	408600191	AFLFPXUADVWBNL-LDADJPATSA-N	297.358	3.629	50	40	CHGB	
N#CC(C#N)=C1C=C(c2cccs2)Oc2ccccc21	5937374	FNBDYXTVQHVJNV-UHFFFAOYSA-N	276.320	3.982	50	40	CHGB	
N#C/C(=C\c1ccc(-c2nc3ccccc3s2)o1)C(=O)O	7155632	VJGKUKDTUBWPKB-VQHVLOKHSA-N	296.307	3.548	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1[C@H]2CCCC[C@]21C)c1ccc(C)cc1	408720960	HMQPIRVBWXHFRA-RANVAPCMSA-N	284.403	3.662	50	40	CHGB	
C=C[Si](C)(C)COC(=O)/C(C#N)=C/C=C\c1ccccc1	195762986	RNQRADIVJDJMQR-HLHGXTSASA-N	297.430	3.666	50	40	CHGB	
Cc1ccc(/C=C(/C#N)Cn2cnc3ccccc32)cc1	408691556	DUPOOMWVHDNPQG-YBEGLDIGSA-N	273.339	3.952	50	40	CHGB	
BrCCc1ccc(CCBr)cc1	68563208	KLVPRNNDJXCLKH-UHFFFAOYSA-N	292.014	3.561	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1C	9367355	YJRCNEWJRNKMIS-GXDHUFHOSA-N	289.338	3.944	50	40	CHGB	
O=C(Cl)c1ccc(SCC(F)(F)F)cc1	98213487	FHRTXCYITJRUEI-UHFFFAOYSA-N	254.660	3.720	50	40	CHGB	
COc1cc(C(=O)[C@@H](Cl)c2ccccc2)ccc1F	134140064	KTTYFMCMODJRHZ-AWEZNQCLSA-N	278.710	3.997	50	40	CHGB	
CC(/C=C/c1ccccc1)=N/NC(=O)c1ccccc1	130889	RUGTZWGRVCCMKI-LWOKMJCDSA-N	264.328	3.506	50	40	CHGB	
Cc1sc(NC(=O)[C@H](C)Cl)nc1-c1ccccc1	13609299	TVRBFTQMQIHTOH-QMMMGPOBSA-N	280.780	3.684	50	40	CHGB	
CC(C)C(=NNC(=O)c1ccccc1Cl)C(C)C	4503667	IHCITXBLXKGPKF-UHFFFAOYSA-N	266.772	3.738	50	40	CHGB	
CCn1c(CCCCl)nc2cccc(Cl)c21	37444466	BVNHYIADBMSDFM-UHFFFAOYSA-N	257.164	3.881	50	40	CHGB	
CC(C)c1ccc2nc(NC(=O)CCl)sc2c1	20131813	POYDRNJUPIOXQB-UHFFFAOYSA-N	268.769	3.597	50	40	CHGB	
Cc1ccc(C(C)C)c(OCC(=O)NN=C2CCCC2)c1	5119653	FIGIADJSPKIDPU-UHFFFAOYSA-N	288.391	3.543	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccccc2[N+](=O)[O-])cc1	16927723	DILSXJQLZOYEKZ-RAXLEYEMSA-N	280.283	3.668	50	40	CHGB	
O=C(CCCCCl)c1c(F)c(F)c(F)c(F)c1F	575358645	LJSBJNNZUBAFIF-UHFFFAOYSA-N	286.627	3.974	50	40	CHGB	
CCOC(=O)[C@@H](Br)c1cccc2ccccc12	2528625	KDAKWXQNGGIRDK-ZDUSSCGKSA-N	293.160	3.839	50	40	CHGB	
C/C(=N\NC(=O)c1ccco1)c1ccc(Cl)cc1Cl	5382131	MIAGDOGUKJCAOW-LZYBPNLTSA-N	297.141	3.740	50	40	CHGB	
CCc1ccc(/C(C)=N\NC(=O)Cc2ccc(C)cc2)cc1	408737513	UGOBRJFERFFBIZ-HKWRFOASSA-N	294.398	3.640	50	40	CHGB	
CC(C)(C)c1ccc(C(=O)N/N=C/c2ccc(F)cc2)cc1	43356	NOLBCGDEFBYNKB-UDWIEESQSA-N	298.361	3.887	50	40	CHGB	
N#C/C(=C\c1ccccc1Cl)C(=O)NCc1ccccc1	507541	BRCDAHBCWNOHJK-XNTDXEJSSA-N	296.757	3.563	50	40	CHGB	
COc1ccc(C#CC(C)(C)O[Si](C)(C)C)cc1OC	575180613	ATVTXDSJMFQXBP-UHFFFAOYSA-N	292.451	3.685	50	40	CHGB	
CCOC(=O)/C(C#N)=C\C=C(/Cl)c1ccc(Cl)cc1	16682033	TYWWSJQBRVLWBB-XVHQLPPBSA-N	296.153	3.933	50	40	CHGB	
CCS[C@@H]1CC(C#N)=CC[C@H]1Oc1ccccc1	4267652	ALUUMHZWJVNURK-HUUCEWRRSA-N	259.374	3.799	50	40	CHGB	biogenic
Cc1ccccc1OCC(=O)NN=C1CCCCCCC1	78531923	XMTAUDFYQRRIRP-UHFFFAOYSA-N	288.391	3.590	50	40	CHGB	
CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H](C(=O)O)CC1	606303411	XYXDRXIBUWZFBJ-XYPYZODXSA-N	258.434	3.652	50	40	CHGB	
CC/C(C)=N\NC(=O)C(c1ccccc1)c1ccccc1	4614384	CTNAYTRRHIMMPH-RGEXLXHISA-N	280.371	3.721	50	40	CHGB	
COc1ccccc1/C=C(\C#N)c1ccc(OC)c(OC)c1	408580936	SMODFMBOEGCBGF-XNTDXEJSSA-N	295.338	3.777	50	40	CHGB	
COc1ccc(Cl)cc1-c1ccc(C(=O)Cl)o1	218716957	GBAWTSVAOIONLH-UHFFFAOYSA-N	271.099	3.988	50	40	CHGB	
N#C/C(=C/c1ccc2c(c1)OCCO2)c1ccccc1F	34794580	XKRJFUFDMVDLOX-LCYFTJDESA-N	281.286	3.661	50	40	CHGB	
C[C@@H](Br)c1ccc(C(F)(F)F)cn1	98091129	DCFVBBITQYFZAT-RXMQYKEDSA-N	254.049	3.556	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2cccs2)c1C	7164285	QTUDWDRASAHKFJ-UKTHLTGXSA-N	282.368	3.911	50	40	CHGB	
COc1ccc(OC)c(C#CC(C)(C)O[Si](C)(C)C)c1	575180677	HLPFYOPCTLIXLQ-UHFFFAOYSA-N	292.451	3.685	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/c2ccc(Cl)s2)cc1C	370255	VRVASYWYZITKPK-LZYBPNLTSA-N	292.791	3.782	50	40	CHGB	
O=C(NNc1cccc(Cl)n1)Nc1cccc(Cl)c1	4419279	JBCWBPURUUAZSK-UHFFFAOYSA-N	297.145	3.537	50	40	CHGB	aggregator
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C/c1cccc(Cl)c1	245226579	DLBHSPFPFOCLNA-OLXINACNSA-N	290.794	3.616	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(O)cc2)cc1C	41691042	FQEHVENDAOUMHZ-XNTDXEJSSA-N	292.338	3.555	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C\c1ccccc1OC	4972282	GJHIASDRMVTETR-RAXLEYEMSA-N	295.275	3.826	50	40	CHGB	
O=C(CCl)Nc1nc2c(Cl)cc(Cl)cc2s1	20131767	QGYNZVVGPLCIPK-UHFFFAOYSA-N	295.578	3.780	50	40	CHGB	
Cc1cccc(Cl)c1NC(=O)/C(C#N)=C/c1cccnc1	408885539	BPUHMUYBZFINIL-MDWZMJQESA-N	297.745	3.589	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C/c1ccc(C#N)cc1	1625113	XCBUMIQYTBLTDG-NTEUORMPSA-N	290.259	3.689	50	40	CHGB	
CC(C)(C)c1ccc(/C=C(/C#N)C(=O)NC2CCCC2)cc1	6323368	VBWAURCUEGSNDO-QINSGFPZSA-N	296.414	3.950	50	40	CHGB	
CCN(C(=O)CCl)c1nc(-c2ccc(F)cc2)cs1	873457	BFVUQQMQQXICBO-UHFFFAOYSA-N	298.770	3.541	50	40	CHGB	
C/C(=N/NC(=O)c1c[nH]c2ccccc12)[C@H]1C[C@@H]2CC[C@@H]1C2	101155954	GOOORYDGQVACNL-BNSUVAERSA-N	295.386	3.710	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C\c3cc(C)n(C)c3C)nc2c1	5028042	JQTPEEWXCPRMFX-DHDCSXOGSA-N	290.370	3.891	50	40	CHGB	
COc1ccc(N/C=C(\C#N)c2nc3ccccc3o2)cc1	5738489	SPTSUDJERJJHDV-VAWYXSNFSA-N	291.310	3.813	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C\[C@H]3C[C@H]4C=C[C@@H]3C4)nc2c1	169712849	ZKASZTPBMXNUTO-FFJWBZIYSA-N	275.355	3.991	50	40	CHGB	
CC(/C=C/c1ccco1)=N/NC(=O)c1ccccc1Cl	341576	TYURSFSDLASZDN-JMAVEDQASA-N	288.734	3.752	50	40	CHGB	
O=C(O)c1cccc2c1[C@@H](Br)c1ccccc1-2	1690487	ZDXPNCHUYBFPAB-ZDUSSCGKSA-N	289.128	3.850	50	40	CHGB	
COc1ccc(N(/N=N\c2ccccc2)C(C)=O)cc1	100408754	HREHWZJODPDRAL-MSUUIHNZSA-N	269.304	3.747	50	40	CHGB	
BrCC[C@H](Br)Cc1ccccc1	143312432	SAPHIZGMKACZBS-JTQLQIEISA-N	292.014	3.778	50	40	CHGB	
O=C(N/N=C/C=C/c1ccco1)c1csc2ccccc12	2766926	UEMKJRZAMULUKY-AHEHSYJASA-N	296.351	3.923	50	40	CHGB	
CCN1/C(=C/C=C\C=C(C#N)C#N)Sc2ccccc21	101399878	HIXPNNNASZSXJD-HGQWFLLGSA-N	279.368	3.990	50	40	CHGB	
CC(C)[C@@H](Br)c1ccc([C@@H](C)C(=O)O)cc1	22053295	JMYFDQVXABRDFF-BXKDBHETSA-N	285.181	3.967	50	40	CHGB	in-vitro
CCC(=O)N[C@@H](SCc1ccccc1)C(Cl)Cl	98047976	GFXUPIRUJGJYGY-LBPRGKRZSA-N	292.231	3.576	50	40	CHGB	
COc1ccc(/C(C#N)=C/c2ccccc2OC)cc1	73020	BFRIYUWXCFCEOD-RVDMUPIBSA-N	265.312	3.768	50	40	CHGB	
N#C[C@H](Br)Cc1cc(Cl)ccc1Cl	567987	HIWOHQDDVPKLAJ-SSDOTTSWSA-N	278.964	3.823	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C/c1ccccc1Br	3264498	JEDLRURXPPQAIU-DHZHZOJOSA-N	292.176	3.971	50	40	CHGB	
Cc1ccccc1CO[C@@H](CCl)CBr	110748248	PIMLZSKAGHDFRO-LLVKDONJSA-N	277.589	3.514	50	40	CHGB	
C/C(CC(C)(C)c1ccccc1)=N\NC(=O)c1ccncc1	408859175	MLEVVUWAVMKIRA-XSFVSMFZSA-N	295.386	3.555	50	40	CHGB	
CCO[Si](/C=C/c1ccc2c(c1)C=C2)(OCC)OCC	196517640	WVWFIBXBKFSCFL-VAWYXSNFSA-N	290.435	3.771	50	40	CHGB	
Clc1ccc(CBr)c2ncccc12	21956278	HZXCAZDTKZDBLK-UHFFFAOYSA-N	256.530	3.783	50	40	CHGB	
CC[C@H]1CCc2c(sc(NC(=O)CCCl)c2C#N)C1	2742570	ABOKWQADYYJIMX-VIFPVBQESA-N	296.823	3.702	50	40	CHGB	
C/C(=N/NC(=O)CCc1ccccc1)c1ccc(C)cc1C	23382514	XBSRMNGZYHXELR-SILNSSARSA-N	294.398	3.776	50	40	CHGB	
O=C(CCl)N[C@@H](c1ccccc1)c1ccc(Cl)cc1	3349667	IQUCNXSZNHPPML-HNNXBMFYSA-N	294.181	3.784	50	40	CHGB	
N#C/C(=C/c1ccccc1)c1nc2ccc(F)cc2[nH]1	408567006	JWZWJNHYXMNQNM-WQLSENKSSA-N	263.275	3.766	50	40	CHGB	
COc1cccc(/C=C(/C#N)c2cccc(F)c2)c1OC	409394174	WTQIVOTVOBRTLT-ZROIWOOFSA-N	283.302	3.907	50	40	CHGB	
CCCS/C(=N\CCCl)Oc1ccccc1	5431892	KKZJYIFMAUGDFW-OWBHPGMISA-N	257.786	3.803	50	40	CHGB	
CCC/C(=N\NC(=O)Cc1ccccc1)c1ccc(C)cc1	14923597	IWXPKADWNAKFIL-CZIZESTLSA-N	294.398	3.858	50	40	CHGB	
Cc1ccccc1OCc1ccc(C=C(C#N)C#N)o1	2776825	MAWNXQAIQGBSBO-UHFFFAOYSA-N	264.284	3.598	50	40	CHGB	
BrCC1=Cc2ccccc2[C@H]1Br	101015957	GONJEEQENTURJJ-JTQLQIEISA-N	287.982	3.915	50	40	CHGB	
CCC1(CC)Cc2cc(OC)c(OC)cc2C(CCl)=N1	1839613	UFDZAKMDVAZPKS-UHFFFAOYSA-N	295.810	3.847	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1[C@H]2CCCC[C@]21C)c1oc(C)cc1C	408721182	LZURLNDSPDHMHR-FOIQIUPDSA-N	288.391	3.563	50	40	CHGB	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1ccc(C)s1	4646794	JAWFYISTHHZGSC-NLGCMCFESA-N	298.411	3.700	50	40	CHGB	
O=C(c1ccc2c(c1)CCO2)[C@H](Cl)c1ccccc1	127007001	KTXYBCGXTQNEEK-OAHLLOKOSA-N	272.731	3.784	50	40	CHGB	
O=C(N/N=C/C=C/c1ccccc1)Nc1ccccc1	3156687	LPOOKNGRYCCSDL-UVZCHINQSA-N	265.316	3.507	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C/[C@H]3C[C@H]4C=C[C@H]3C4)nc2c1	102653052	ZKASZTPBMXNUTO-ADQOPDDZSA-N	275.355	3.991	50	40	CHGB	
C/C(=N\NC(=O)c1cccc(F)c1)c1ccc(C)cc1C	370619	FCTSLRLIARNSDT-CPNJWEJPSA-N	284.334	3.597	50	40	CHGB	
CCCCCC/C=N/NC(=O)[C@@H]1C[C@H]1c1ccccc1	97965572	ZOTVXAUIBYLCIN-KPIYYBAOSA-N	272.392	3.863	50	40	CHGB	
CC[C@@]1(CO)CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082177	HUMDAYUWVMWCAY-MRXNPFEDSA-N	278.779	3.865	50	40	CHGB	
Cc1cc(CBr)sc1Br	87018419	URMNWGUFJPZMGN-UHFFFAOYSA-N	269.989	3.714	50	40	CHGB	
CN(C)c1ccc(/C=C(/C#N)c2ccc3c(c2)OCO3)cc1	169464222	WDMOOHGZRXARTA-DHDCSXOGSA-N	292.338	3.545	50	40	CHGB	
COc1ccc(/C(C#N)=C/c2ccc(N(C)C)cc2)cc1	1733625	KBOBWBOCWNTNSX-FOWTUZBSSA-N	278.355	3.825	50	40	CHGB	
C[C@H](Cl)C(=O)c1cccc(OC(F)(F)C(F)F)c1	575361082	QCDFGXKRXBKRMT-LURJTMIESA-N	284.636	3.733	50	40	CHGB	
CC(=O)N(c1cccc(C)c1)c1nc(CCl)cs1	2617548	ROENKKPAMXVNKV-UHFFFAOYSA-N	280.780	3.875	50	40	CHGB	
Cc1ccsc1/C=C(/C#N)C(=O)N[C@H]1CCCC[C@@H]1C	6452087	WRISDJKAAQUUOV-DPUHMWKMSA-N	288.416	3.658	50	40	CHGB	
[N-]=[N+]=N[C@@H]1c2ccccc2CC[C@H]1I	5049187	LZDGGORXKVAEKS-NXEZZACHSA-N	299.115	3.788	50	40	CHGB	
Clc1ccc(-c2noc(C(Cl)Cl)n2)cc1	159582	ZFJQYZFDNNEMNX-UHFFFAOYSA-N	263.511	3.866	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1ccccc1OC(F)(F)F	575358934	JIQFOTUNMMWMNE-MRVPVSSYSA-N	266.646	3.785	50	40	CHGB	
COc1cc(/C=C(/C#N)c2cccc(F)c2)cc(OC)c1O	409393941	TXPRTDWTSAVWMN-MLPAPPSSSA-N	299.301	3.613	50	40	CHGB	
O=C(CCCC[C@@H]1CCSS1)NCc1ccco1	79486473	JHRDMLMUIDFMFD-GFCCVEGCSA-N	285.434	3.610	50	40	CHGB	
CC(C)=NNC(=O)CSCc1ccc2ccccc2c1	5377838	RAPYXDYFNONAAM-UHFFFAOYSA-N	286.400	3.585	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2cccs2)c1	567141	GKGARUNVXGAHJA-FMIVXFBMSA-N	268.341	3.602	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2cccs2)cc1	1450976	ADXAIJCTLTUZBZ-FMIVXFBMSA-N	268.341	3.602	50	40	CHGB	
CCc1ccc(NC(=O)/C(C#N)=C\c2cccc(O)c2)cc1	111680216	MTKNWONMJFKRIQ-GDNBJRDFSA-N	292.338	3.500	50	40	CHGB	
CNC(C)(C)[C@H](SS)c1ccc(Cl)cc1	31720640	SZSYMFKRRXISDY-SNVBAGLBSA-N	261.843	3.957	50	40	CHGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2C)cc1	48250774	UYQMHQFECBYZGO-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
Fc1ccc(CBr)c(OC(F)(F)F)c1	91252042	YZZLXXQEOHGKHM-UHFFFAOYSA-N	273.023	3.619	50	40	CHGB	
Cc1cccc(C)c1NC(=O)/C(C#N)=C/c1ccccc1	141096	POJBGEBXRNFVER-LFIBNONCSA-N	276.339	3.849	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)c2ccccc2)s1	5506445	HTRYOZBPIJGRDO-UKTHLTGXSA-N	253.326	3.846	50	40	CHGB	
O=C(N/N=C/c1ccccc1C(F)(F)F)c1cccs1	381455	VAQSCLIIGZNKLW-CAOOACKPSA-N	298.289	3.531	50	40	CHGB	
O=C(c1cc(F)ccc1F)[C@H](Br)CCCl	104569112	BJDPPAZHPPHCIT-MRVPVSSYSA-N	297.526	3.540	50	40	CHGB	in-vitro
Br[C@@H]1[C@H](Br)C[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]12	104057374	XPLIAANQNFCYMM-ZXEGLVKPSA-N	294.030	3.579	50	40	CHGB	
COc1ccc2c(c1)N(C(=O)[C@H](C)Cl)C(C)(C)C[C@H]2C	223236813	UMTAAISKUSOGQB-MNOVXSKESA-N	295.810	3.941	50	40	CHGB	
CC(C)C[C@@H](Br)CCBr	242548430	LKULIMLHRMGFGO-ZETCQYMHSA-N	257.997	3.581	50	40	CHGB	
CC/C(=N/NC(=O)c1ccccc1C)c1ccccc1	46230	SHAUVPCCJOXEKC-VLGSPTGOSA-N	266.344	3.539	50	40	CHGB	
C[C@@H](Br)Cc1nc2ccccc2s1	63044337	HSWCBKVNKVVMIT-SSDOTTSWSA-N	256.168	3.622	50	40	CHGB	
CC[C@H](Cl)C(=O)c1sccc1Br	306813257	AJUDIMHMVBQFEQ-LURJTMIESA-N	267.575	3.711	50	40	CHGB	
COc1ccccc1C(=O)NN=C1CCCCCCC1	4156460	XMJRFJQAQTVHIP-UHFFFAOYSA-N	274.364	3.525	50	40	CHGB	
CCOc1ccc(/C=C(\C#N)c2ccccn2)cc1	5068194	ZFGVLBJTYJLIJC-SDNWHVSQSA-N	250.301	3.544	50	40	CHGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C\[C@@H]2CC=CCC2)cc1	32694021	QIPZZIYIRKUVJV-VQCBNXJZSA-N	287.384	3.533	50	40	CHGB	
O=C(Oc1ccc([N+](=O)[O-])cc1)O[C@@H]1/C=C/CCCCC1	1857775496	XNTGBHHUEQUWSQ-DIECRNLCSA-N	291.303	3.999	50	40	CHGB	
CCCc1cc(C(=O)N/N=C2/C[C@H]3CC[C@@H]2C3)cs1	17007636	XTNHGUXNSDTVNM-FRROQNSTSA-N	276.405	3.606	50	40	CHGB	
CN(C)c1ccc(C(=O)CCCCCBr)cc1	575358347	WLOROQSVNBBPEH-UHFFFAOYSA-N	298.224	3.891	50	40	CHGB	
O=C(CCl)N1Cc2ccccc2Oc2ccccc21	4108622	AUACEXFGDIRLTQ-UHFFFAOYSA-N	273.719	3.564	50	40	CHGB	
C/C(=N\NC(=O)[C@H]1C[C@H]1c1ccccc1)c1cccc(C)c1	6296488	AACQGPALHLAWFZ-DIZJOYMFSA-N	292.382	3.639	50	40	CHGB	
CCCCCCN1C=CC(=CC=C(C#N)C#N)C=C1	2289679	ISXGFZARQCCFAW-UHFFFAOYSA-N	253.349	3.810	50	40	CHGB	
BrCC[n+]1cc2ccccc2c2ccccc21	1683813	TVZHRIRUCXWMOW-UHFFFAOYSA-N	287.180	3.675	50	40	CHGB	
N#CC(C#N)=Cc1ccc(OCCOc2ccccc2)cc1	4182034	YKLXETGONHWOEC-UHFFFAOYSA-N	290.322	3.575	50	40	CHGB	
CCCC(=O)NNc1c2ccccc2nc2ccccc12	5516508	SEEUCERYJBLJFG-UHFFFAOYSA-N	279.343	3.631	50	40	CHGB	
CC(C)(C)c1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1	4784550	XMGGQXRCWRUQFM-UDWIEESQSA-N	298.361	3.887	50	40	CHGB	
ClCc1nc(Cl)c2c(Br)cccc2n1	604220522	BAZGAEZMYICEKO-UHFFFAOYSA-N	291.963	3.785	50	40	CHGB	
COc1cccc(NC(=O)/C(C#N)=C/c2ccccc2C)c1	16409828	QCTYUAMFNWXWCS-XNTDXEJSSA-N	292.338	3.549	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/C=C/c2ccco2)cc1	6212595	OVSQTUCFZONJKR-URJFUINZSA-N	278.311	3.690	50	40	CHGB	
O=C/C(=C(/Cl)c1ccc(O)cc1)c1ccccc1	1622679	YBHHOEVNNXRJIT-PFONDFGASA-N	258.704	3.698	50	40	CHGB	
COC(=O)/C(C#N)=C\c1ccc(-c2ccccc2Cl)o1	5510613	PMXDXSCTVWQPEP-NTMALXAHSA-N	287.702	3.680	50	40	CHGB	
CN(C)c1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1	575358208	IDDDWQNDPJNEHS-HNNXBMFYSA-N	273.763	3.915	50	40	CHGB	
O=C(Nc1ccccc1)[C@@H](Br)c1ccccc1	2565434	CNSPCFDWKNKOKE-ZDUSSCGKSA-N	290.160	3.761	50	40	CHGB	
N#CC(C#N)=C(Nc1ccccc1)SCc1ccccn1	6392987	MPNRVARQXAMNFJ-UHFFFAOYSA-N	292.367	3.686	50	40	CHGB	
Cc1cc2oc(=O)cc(CCl)c2c(C)c1Cl	541711	FEPJUWJEMJYJCF-UHFFFAOYSA-N	257.116	3.802	50	40	CHGB	biogenic
CCOc1ccc(/C=C(\C#N)C(=O)c2ccsc2)cc1	44027999	DYZQQAHPQYOPMN-NTEUORMPSA-N	283.352	3.937	50	40	CHGB	
CCCCCC1=CCC/C1=N\NC(=O)CNc1ccccc1	6297656	ILSYZTWNFKUPHR-LVZFUZTISA-N	299.418	3.871	50	40	CHGB	
C[C@H]1CCCC/C1=N\NC(=O)c1ccccc1Cl	5920938	IZGZDPCYFCJPKZ-CDSOTZFASA-N	264.756	3.636	50	40	CHGB	
O=C/C=C/c1ccc(-c2ccc(F)c(Cl)c2)o1	16385935	DFEUOSCSSJQXHM-OWOJBTEDSA-N	250.656	3.951	50	40	CHGB	
N#CC(C#N)=C1C=C(c2ccc(O)cc2)Oc2ccccc21	5958906	IQWHZOJDJOAEHD-UHFFFAOYSA-N	286.290	3.626	50	40	CHGB	
CCC[C@@H]1[C@H](/C(C)=N\NC(N)=O)C1(CCC)CCC	4955221	YUXVMBQTOSZKNO-PDNFYRSKSA-N	267.417	3.663	50	40	CHGB	
Cc1cccc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)c1	3330192	XIBYRIOJEVPMJV-BRYHAGSVSA-N	290.366	3.779	50	40	CHGB	
Cn1cccc1C(=O)NN(c1ccccc1)c1ccccc1	13014827	DLGBAFGFKKVIME-UHFFFAOYSA-N	291.354	3.508	50	40	CHGB	
C[C@H](Cl)C(=O)N(c1ccccc1)C1CCCCC1	96029378	BHWXYSYRGQKPJH-LBPRGKRZSA-N	265.784	3.980	50	40	CHGB	
C[C@@H]1CCC[C@@H](C)N1C(=O)c1ccc(CCl)cc1	159486	MNWWXFPCHXGIGF-VXGBXAGGSA-N	265.784	3.829	50	40	CHGB	
CCCCc1ccc(NC(=O)N(CCCl)N=O)cc1	5031162	HABABMASHFVJFO-UHFFFAOYSA-N	283.759	3.783	50	40	CHGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2cccc(Cl)c2)o1	17121625	RISXJWSXQIVBKH-XFFZJAGNSA-N	286.718	3.787	50	40	CHGB	
N#CS[C@@H](C(=O)c1ccccc1)c1ccccc1	3072486	GVHNHLDTXHQFNQ-OAHLLOKOSA-N	253.326	3.825	50	40	CHGB	
C=CCOc1ccc2ccccc2c1C=C(C#N)C#N	12351393	DKQMCIAKVSKICI-UHFFFAOYSA-N	260.296	3.835	50	40	CHGB	
[C-]#[N+][C@H](c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1	100058533	UIULXLLBHXETDZ-INIZCTEOSA-N	285.368	3.695	50	40	CHGB	
CCCOc1cc(C)cc(C)c1CBr	96526272	XCJLTEKSPOICKO-UHFFFAOYSA-N	257.171	3.987	50	40	CHGB	
COC1CCC(/C=C(\C#N)C2CCC(OC)CC2)CC1	16911509	CLIBYKQFLJWOIE-RVDMUPIBSA-N	277.408	3.847	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1nc2c(F)cc(Cl)cc2s1	20131991	WJOQAOLWBVACBW-SCSAIBSYSA-N	293.150	3.655	50	40	CHGB	
O=C(CCl)O[C@H]1CCCC[C@H]1C1CCCCC1	1614648	UJKCRKNQXLMSQF-STQMWFEESA-N	258.789	3.908	50	40	CHGB	
CCCCCCCCCC(=O)N/N=C/c1ccncc1	1740031	WKXAKHOKWKXJAI-NBVRZTHBSA-N	275.396	3.672	50	40	CHGB	
CCCCCCCCC[C@H](Br)C(=O)O	2524723	NOLJPCPMOUBRJN-JTQLQIEISA-N	265.191	3.975	50	40	CHGB	
O=C(CBr)c1ccc(SC(F)(F)F)cc1	2243371	AOPCAKLHOFQCSY-UHFFFAOYSA-N	299.111	3.876	50	40	CHGB	
CCOc1cc(/C=C(\C#N)c2ccc(OC)cc2)ccc1O	408581275	IDWLNCFTSVEMJB-XNTDXEJSSA-N	295.338	3.864	50	40	CHGB	
COc1cccc2c1N(C(=O)[C@@H](C)Cl)C(C)(C)C=C2C	223235740	XLPMTJGSQQRSJQ-LLVKDONJSA-N	293.794	3.851	50	40	CHGB	
Cc1cccc(C(=O)N/N=C(/c2ccccc2)C(C)C)c1	12403575	NQXWTWDZRIDXQH-HTXNQAPBSA-N	280.371	3.785	50	40	CHGB	
CC(C)CCOP(=O)(c1ccccc1)c1ccccc1	550354	ZZDRCASVJOWGKQ-UHFFFAOYSA-N	288.327	3.978	50	40	CHGB	
Cc1ccccc1C(=O)N/N=C/c1cccc(OC(C)C)c1	9201875	INAWTIVLEPHYAE-XDHOZWIPSA-N	296.370	3.546	50	40	CHGB	
CCCc1ccc(-c2csc(NC(=O)CCl)n2)cc1	3267916	HSLBQXXLVNDCCJ-UHFFFAOYSA-N	294.807	3.940	50	40	CHGB	
C/C(CC(C)(C)c1ccccc1)=N\NC(=O)c1cccnc1	4502878	RTRIODBBKITDLI-XSFVSMFZSA-N	295.386	3.555	50	40	CHGB	
CC1=CC(C)(C)N(C(=O)[C@@H](C)Cl)c2ccc(F)cc21	223235456	AXVNBYAZYGAFHJ-SNVBAGLBSA-N	281.758	3.982	50	40	CHGB	
N#C/C(=C/c1ccccc1Cl)C(=O)Nc1ccccc1	40488506	OWNWYGLRSUBTGL-RAXLEYEMSA-N	282.730	3.886	50	40	CHGB	
C[C@](F)(CBr)c1ccccc1Cl	199537906	UXONVZHBVAUFAV-VIFPVBQESA-N	251.526	3.920	50	40	CHGB	
CSc1ccc(C)c(C(=O)NNc2ccc(F)cc2)c1	40050421	XBRPNDBKROQGCP-UHFFFAOYSA-N	290.363	3.613	50	40	CHGB	
CCCCCOC(=O)/C(C#N)=C/c1c[nH]c2ccccc12	2224596	UWOHHDLGZWJMEY-JLHYYAGUSA-N	282.343	3.808	50	40	CHGB	
Cc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1	3886142	BAEXXXPZKCRCQD-UHFFFAOYSA-N	261.752	3.824	50	40	CHGB	in-vitro
COc1cc(F)cc(C(=O)[C@@H](Cl)c2ccccc2)c1	575357678	RZVKGZRPVMMLBO-AWEZNQCLSA-N	278.710	3.997	50	40	CHGB	
Cc1ccc(-c2nnc(S[C@@H](C)Cl)o2)cc1	411433	NWXKYXSEKHFGBH-QMMMGPOBSA-N	254.742	3.722	50	40	CHGB	
Cc1cc(Br)cc(C)c1C(=O)[C@H](C)Cl	306356121	KASKQIHGMKRPQD-QMMMGPOBSA-N	275.573	3.876	50	40	CHGB	
O=[P@@](CCl)(COc1ccccc1O)c1ccccc1	501116	ZWHZIQMQADPTQC-IBGZPJMESA-N	296.690	3.613	50	40	CHGB	
CCCCCCCC(=O)N/N=C/c1cccc(OC)c1	2756607	JZCQKMAUKVKHHE-GHRIWEEISA-N	276.380	3.506	50	40	CHGB	
Nc1ccc2c(c1)[C@@H](Br)c1ccccc1-2	4706849	MTSJZQGUMQXBOS-ZDUSSCGKSA-N	260.134	3.734	50	40	CHGB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2cccs2)c1	28356424	XLMPAAMXUAMVAG-UKTHLTGXSA-N	282.368	3.911	50	40	CHGB	
O=C(Nc1ccccc1)[C@]12CC[C@H](C[C@@H]1Br)C2	1711878	UHKKOCUTBATJDQ-OSMZGAPFSA-N	294.192	3.579	50	40	CHGB	
COc1cccc(Nc2nc(CCl)cs2)c1	48981128	IYURBYPDBADHBE-UHFFFAOYSA-N	254.742	3.634	50	40	CHGB	
C[C@H](c1cccc(Cl)c1)N(C(=O)CCl)C1CC1	79421315	IICRSKCIAVZGPT-SECBINFHSA-N	272.175	3.631	50	40	CHGB	
C[C@@H](Cl)C(=O)c1ccc(F)c(C(F)(F)F)c1	309154397	NNWWDKSRMGJBKV-RXMQYKEDSA-N	254.610	3.655	50	40	CHGB	
O=C(CCl)O[C@H]1CCCC[C@@H]1C1CCCCC1	1614647	UJKCRKNQXLMSQF-OLZOCXBDSA-N	258.789	3.908	50	40	CHGB	
O=C(NCCCl)Nc1ccc2c(c1)Cc1ccccc1-2	1714185	ZRWNLCOUEKDUTM-UHFFFAOYSA-N	286.762	3.618	50	40	CHGB	
N#C/C(=C/c1ccsc1)C(=O)Nc1ccc(Cl)cc1	33304937	CPCKSHXQISSHEZ-XFFZJAGNSA-N	288.759	3.947	50	40	CHGB	
C/C(=N\NC(=O)[C@H]1C[C@@H]1c1ccccc1)c1cccc(C)c1	6296478	AACQGPALHLAWFZ-JXOOJWAFSA-N	292.382	3.639	50	40	CHGB	
Cc1ccc(C)c(/C=C(\C#N)c2nnc3n2CCCCC3)c1	7158927	MMMMTJJNYNLUQL-LFIBNONCSA-N	292.386	3.686	50	40	CHGB	
C[C@@H]1C[C@H]1c1ccc(/C=C(\C#N)c2ccccn2)o1	8117295	AMGFLMVBRFCRQZ-XEGJVCIASA-N	250.301	3.862	50	40	CHGB	
C[C@H]1CCc2c(sc(NC(=O)CCCCl)c2C#N)C1	1896062	ICYFQXXJVWRGES-VIFPVBQESA-N	296.823	3.702	50	40	CHGB	
Cc1cccc(/C=N\NC(=O)c2cc3ccccc3o2)c1	408852989	XYTPWYRNGNNFCK-WQRHYEAKSA-N	278.311	3.505	50	40	CHGB	
CNC(C)(C)[C@@H](SS)c1ccc(Cl)cc1	31720638	SZSYMFKRRXISDY-JTQLQIEISA-N	261.843	3.957	50	40	CHGB	
Cc1ccc2nc(C)c3c(c2c1)O[C@H](CBr)C3	274915	KGUZMVPUAIRYQR-JTQLQIEISA-N	292.176	3.550	50	40	CHGB	
CC[C@H](C)NC(=O)/C(C#N)=C/c1cccc2ccccc12	408814528	ROCICRVXDOTIAI-XDUBLRSXSA-N	278.355	3.661	50	40	CHGB	
O=C(Cl)c1csc(Oc2cccc(Cl)c2)n1	91695801	KOXJLSVPMQFGLX-UHFFFAOYSA-N	274.128	3.968	50	40	CHGB	
CC(=O)Nc1ccccc1/C(C#N)=C\c1ccccc1	5081141	UDGGWYDYRGUABY-PTNGSMBKSA-N	262.312	3.709	50	40	CHGB	
CCC(/C=C/c1ccccc1)=N\NC(=O)c1ccccc1	16942837	NVLUWSJEWWDZLL-IHJFPNIFSA-N	278.355	3.896	50	40	CHGB	
O=[P@]1(Cl)OC(c2ccccc2)=CCN1CCCl	104232797	PQGYTZRWBKUTOY-QGZVFWFLSA-N	292.102	3.945	50	40	CHGB	
N#C/C(=C1\C=C/C(=N/O)c2ccccc21)c1ccccc1	104257826	SIQPMYJADMQLNS-GRFWKSNNSA-N	272.307	3.869	50	40	CHGB	
Cc1ccc(/C=C/C(=O)N/N=C/c2cccc(Cl)c2)cc1	409057104	IQCCUVXTKMLJJM-PAADAATBSA-N	298.773	3.812	50	40	CHGB	
ClCCc1c[nH]c2c(Br)cccc12	238579879	FVPHJLYQYOAXCU-UHFFFAOYSA-N	258.546	3.712	50	40	CHGB	
CCCCCCCCCC(=O)OCCOCCCl	100924629	KKYCDFXRZJGGOI-UHFFFAOYSA-N	278.820	3.926	50	40	CHGB	
C[C@H](Br)c1ccccc1OC(F)F	36894540	XPTZLLQAWPBSGF-LURJTMIESA-N	251.070	3.744	50	40	CHGB	
COC(=O)c1cc(C(C)(C)C)ccc1CBr	95635085	AVPWOKNWGBYYQW-UHFFFAOYSA-N	285.181	3.666	50	40	CHGB	in-vitro
N#Cc1ccc(C(=O)CCCCCBr)cc1F	575361776	HGHFTTFWOAKMOD-UHFFFAOYSA-N	298.155	3.835	50	40	CHGB	
CCc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1O	408899117	ZCSJJTOUXNGJIL-RVDMUPIBSA-N	292.338	3.500	50	40	CHGB	
Fc1ccc(P(Cl)c2ccc(F)cc2)cc1	100011012	PYFWYPBHSZATST-UHFFFAOYSA-N	256.619	3.551	50	40	CHGB	
O=C(CCl)Oc1ccc(C2CCCCC2)cc1	1586637	PUTRXHLLQUSSBS-UHFFFAOYSA-N	252.741	3.879	50	40	CHGB	
Cc1ccccc1NC(=O)NCCCCCCCl	3161260	AIYCNWDPNSFEMK-UHFFFAOYSA-N	268.788	3.916	50	40	CHGB	
Cc1nc2c(C)cccc2c2c1C[C@@H](CBr)O2	84528	ZCZDSPQPIYWKEB-JTQLQIEISA-N	292.176	3.550	50	40	CHGB	
CCN(Cc1c(Cl)cccc1Cl)C(=O)CCl	79418660	GGWBFJNMDMHAKO-UHFFFAOYSA-N	280.582	3.581	50	40	CHGB	
N#C/C(=C/C=C/c1ccco1)C(=O)Nc1ccccc1F	15012901	JKBFNEAKUDUHPY-OITAKYAHSA-N	282.274	3.521	50	40	CHGB	
N#C/C(=C/c1ccccc1)C(=O)Nc1ccc(Cl)cc1	2774281	SAXMYTQCRIKCKX-RAXLEYEMSA-N	282.730	3.886	50	40	CHGB	
Fc1ccc(CCCBr)cc1Cl	106488227	IJPPKYUPDHLAQR-UHFFFAOYSA-N	251.526	3.807	50	40	CHGB	
Cn1cccc1/C=C(\C#N)c1cccc(Br)c1	4691321	VEAOMLPBHIXSNL-FMIVXFBMSA-N	287.160	3.852	50	40	CHGB	
CC(C)c1ccc(C(=O)N/N=C/[C@H]2C[C@@H]3C=C[C@@H]2C3)cc1	225607026	DSGUKYIQVYQZRD-DXZMOVBMSA-N	282.387	3.738	50	40	CHGB	
C[C@H](CCN(CCCl)CCCl)c1ccccc1	98048273	DOBWAELGLZYUIR-CYBMUJFWSA-N	274.235	3.960	50	40	CHGB	
COc1cc(OCC(F)(F)F)ccc1CBr	1776010751	WALZMLCCRQBUPK-UHFFFAOYSA-N	299.086	3.531	50	40	CHGB	
COc1ccc(N(/N=N/c2ccccc2)C(C)=O)cc1	18188804	HREHWZJODPDRAL-WUKNDPDISA-N	269.304	3.747	50	40	CHGB	
C[Si](C)(C)O/C=N/[C@H](C(F)(F)F)[Si](C)(C)C	169808799	IPKDVLCGLGACFW-MTDSNMTDSA-N	271.431	3.675	50	40	CHGB	
ClCc1noc(-c2ccc(Cl)c(Cl)c2)n1	163158	GJYOCYRIQUMWSG-UHFFFAOYSA-N	263.511	3.782	50	40	CHGB	
CC1=CC(C)(C)N(C(=O)CCl)c2ccc(C)cc21	236591	NDIMAIQKDJIOSS-UHFFFAOYSA-N	263.768	3.762	50	40	CHGB	
C/C(=C(\C#N)Sc1ccccc1[N+](=O)[O-])N1CCCC1	3270930	DCVJPMBVXLXZRT-KAMYIIQDSA-N	289.360	3.538	50	40	CHGB	
N#CS[C@@H](C#N)Cc1cc(Cl)ccc1Cl	6541942	ALSNPAKUNKVOKI-SECBINFHSA-N	257.145	3.642	50	40	CHGB	
O=C1OC(=O)c2ccc(C#Cc3ccccc3)c3cccc1c23	97951037	KHGLEOCABXBLDW-UHFFFAOYSA-N	298.297	3.550	50	40	CHGB	
Cc1ccc2nc(Cl)c(C=C(C#N)C#N)cc2c1	422527	QIFMYGBJHPFIDF-UHFFFAOYSA-N	253.692	3.627	50	40	CHGB	
CCOC(=O)C(C#N)=C1c2ccccc2Oc2ccccc21	1595939	RMABXBDSIGBEQJ-UHFFFAOYSA-N	291.306	3.681	50	40	CHGB	
N#CSc1c(-c2ccccc2)nn(-c2ccccc2)c1N	39236230	XKCAWOAQPYMJEN-UHFFFAOYSA-N	292.367	3.695	50	40	CHGB	
COc1cc(F)c(C(=O)CCCCCl)cc1F	575361954	UYLZNQZGPREIRO-UHFFFAOYSA-N	262.683	3.565	50	40	CHGB	
C[C@H](Cl)C(=O)NC(c1ccccc1)c1ccccc1	2650183	ILGVBQOLUMYGSZ-LBPRGKRZSA-N	273.763	3.520	50	40	CHGB	
CCOc1ccc(-n2c(C)cc(C=C(C#N)C#N)c2C)cc1	803378	DBOZWDIXLNJKOE-UHFFFAOYSA-N	291.354	3.923	50	40	CHGB	
CN(c1ccc(NC=C(C#N)C#N)cc1F)C1CCCCC1	83869460	RVJIDURQRIVLEJ-UHFFFAOYSA-N	298.365	3.938	50	40	CHGB	
CC/C(=N\NC(=O)[C@H]1C[C@H]1c1ccccc1)c1ccccc1	13953979	XFJWPTFFMXCMNW-QEGOHHEBSA-N	292.382	3.721	50	40	CHGB	
O=C(CCCCl)Nc1ccc(Cl)c(Cl)c1	5670786	MOAWYABYHYADME-UHFFFAOYSA-N	266.555	3.951	50	40	CHGB	
N#C/C(=C/c1cccs1)c1ccc2c(c1)OCO2	409365791	SBPGEUJBHCHLFD-WDZFZDKYSA-N	255.298	3.541	50	40	CHGB	
CC(=O)Oc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	575362296	SKXDHRSKVSFHEZ-HNNXBMFYSA-N	288.730	3.775	50	40	CHGB	
CCOc1ccc(-c2ccc(C(=O)Cl)o2)cc1[N+](=O)[O-]	8729309	PISLAYURUYEPES-UHFFFAOYSA-N	295.678	3.633	50	40	CHGB	
CCc1ccc(N/C=C(\C#N)C(=O)Nc2ccccc2)cc1	57413878	FJFBQFRUFUJSIT-FYWRMAATSA-N	291.354	3.707	50	40	CHGB	
CC(C)(C)c1nc(CCl)nc(Cl)c1Br	62701758	BCYFGZQWAGTMFE-UHFFFAOYSA-N	298.011	3.929	50	40	CHGB	
C#CCOc1cccc(/C=C(/C#N)c2ccc(C#N)cc2)c1	409369831	ZNNVYVMUXMUMAM-WQRHYEAKSA-N	284.318	3.634	50	40	CHGB	
COc1ccccc1/C=C(\C#N)C(=O)Nc1ccc(C)cc1	256047	MDOMEIOIEADZPF-RVDMUPIBSA-N	292.338	3.549	50	40	CHGB	
CCOc1ccc2nc(Cl)c(C=C(C#N)C#N)cc2c1	421495	QZCXOLGSJSCKMH-UHFFFAOYSA-N	283.718	3.717	50	40	CHGB	
CC(C)(C)c1ccc(C(=O)NN=C2CCCC2)cc1	580720	QOGJFENWHIAYBD-UHFFFAOYSA-N	258.365	3.644	50	40	CHGB	
COc1ccc([C@@H](Br)C(F)(F)F)cc1	34563444	OOCARIDHXMGEMX-MRVPVSSYSA-N	269.060	3.694	50	40	CHGB	in-vitro
N#C/C(=C(/O)c1cccs1)c1nc2ccccc2[nH]1	101716073	UTRZHMFUMRUTCN-LCYFTJDESA-N	267.313	3.574	50	40	CHGB	
O=C(NNc1ccccn1)Nc1ccc(Cl)c(Cl)c1	8747205	FPFDJBNKPHRIDK-UHFFFAOYSA-N	297.145	3.537	50	40	CHGB	
CC(C)(C)c1ccc(/C=N/NC(=O)c2ccccc2F)cc1	3475436	XYRKXDNJABHIQK-UDWIEESQSA-N	298.361	3.887	50	40	CHGB	
Cc1ccc(S[C@H](C)C(=O)N/N=C/c2ccccc2)cc1	409121934	ZFRHPUDUMDLGHN-CRRKTRLDSA-N	298.411	3.626	50	40	CHGB	
CCCC(=O)OC(=O)c1cc(F)c(Cl)cc1Cl	200371416	GZEYYMOMAOQOKC-UHFFFAOYSA-N	279.094	3.616	50	40	CHGB	
CC1=C(c2ccccc2)C(=O)O[C@H]2C[C@@H](Cl)CC[C@H]12	4765030	MBRKXOAKUNDRJZ-MJBXVCDLSA-N	276.763	3.793	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(F)cc2)c1	96663195	FSJWWZQGPRRPBX-UVTDQMKNSA-N	280.302	3.680	50	40	CHGB	
Cc1csc(/C(C#N)=C\c2ccc(F)c(F)c2)n1	96843887	DNRIDEUFHSTEOU-WMZJFQQLSA-N	262.284	3.794	50	40	CHGB	
CC(C)c1ccc(C(=O)N/N=C/[C@@H]2C[C@@H]3C=C[C@@H]2C3)cc1	225607000	DSGUKYIQVYQZRD-SABDSMQLSA-N	282.387	3.738	50	40	CHGB	
CN[C@H](C)CC12C[C@@H]3CC(C[C@H](C3)C1)[C@H]2Br	256331036	WARBFBZIVXACJQ-ZQGXQPOJSA-N	286.257	3.574	50	40	CHGB	
COc1ccccc1/C=C(/C#N)c1cccc([N+](=O)[O-])c1	6762455	CHNRGTUBEDXODV-ZROIWOOFSA-N	280.283	3.668	50	40	CHGB	
COc1c(C(=O)Cl)cc2ccccc2c1Cl	40545154	BNFGRMYCXKSDSB-UHFFFAOYSA-N	255.100	3.881	50	40	CHGB	
N#CC(C#N)=C(C#N)c1ccc(Nc2ccccc2)cc1	251248	GVIJWWXEKCBGOV-UHFFFAOYSA-N	270.295	3.755	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)c2cccc3ccccc23)cc1	1601923	WYZAHIYRBZGHGY-DEDYPNTBSA-N	288.350	3.912	50	40	CHGB	
Fc1ccccc1C(Br)Br	2507452	NSNGJCDLAMBUKZ-UHFFFAOYSA-N	267.923	3.614	50	40	CHGB	
CC(C)(C)OC(=O)c1sccc1CBr	35323584	VDIFFPQZHNXREW-UHFFFAOYSA-N	277.183	3.598	50	40	CHGB	
O=C(CCCC[C@@H]1CCSS1)NCCc1ccco1	78473768	PXRRPAUSRPFKCD-CYBMUJFWSA-N	299.461	3.652	50	40	CHGB	biogenic
C[C@@H]1C[C@@H](Br)[C@H](Br)[C@H](C)[C@@H]1C	104102913	WXAASQRFNWAVIQ-JGKVKWKGSA-N	284.035	3.825	50	40	CHGB	
CCC[C@@H](C=C(OCC)OCC)O[Si](C)(C)C	219788152	QMXKYZKYWPICPB-LBPRGKRZSA-N	260.450	3.921	50	40	CHGB	
N#C/C=C/c1ccc(OCc2ccccc2F)cc1	6473786	AQUVPCDDMIKYJZ-ONEGZZNKSA-N	253.276	3.941	50	40	CHGB	
C[C@@H](Cl)C(=O)N[C@H](C)c1cccc2ccccc12	36962957	KWYHBUOQIJXTJV-GHMZBOCLSA-N	261.752	3.644	50	40	CHGB	in-vitro
CO[C@@H](C(=O)NN=C1CCCCCCC1)c1ccccc1	59383051	WGASAQRSFZSMRS-MRXNPFEDSA-N	288.391	3.591	50	40	CHGB	
N#C/C(=C/c1cccnc1)c1ccc2ccccc2n1	72245357	JTFBMMTUPLYTOE-GDNBJRDFSA-N	257.296	3.694	50	40	CHGB	
N#CS[C@@H](C#N)Cc1ccc(Cl)c(Cl)c1	550902	DIKDRGPJGSYEQZ-MRVPVSSYSA-N	257.145	3.642	50	40	CHGB	
C[C@@H](Cl)c1nc2scc(-c3ccco3)c2c(=O)[nH]1	7738749	MDBVBMDFOMLSOS-ZCFIWIBFSA-N	280.736	3.544	50	40	CHGB	
N#C/C(=C1\C=C/C(=N\O)c2ccccc21)c1ccccc1	31778066	SIQPMYJADMQLNS-GZPGGVKTSA-N	272.307	3.869	50	40	CHGB	
Cc1ccc2nc(/C(C#N)=C\c3cccs3)[nH]c2c1	33467096	ZOLYOTQZGCPRSJ-FLIBITNWSA-N	265.341	3.997	50	40	CHGB	
CCn1ncc(/C=C(/C#N)c2nc3ccccc3s2)c1C	35677761	HOMYKNQNWFFANN-WQLSENKSSA-N	294.383	3.885	50	40	CHGB	
Cn1c(C=C(C#N)C#N)ccc1-c1ccccc1Cl	67299974	JJMIKSWOTZQTOZ-UHFFFAOYSA-N	267.719	3.776	50	40	CHGB	
CC(C)(C)OC(=O)n1ncc2cc(CCl)c(F)cc21	95698692	MUCDYVKRXHLDDU-UHFFFAOYSA-N	284.718	3.697	50	40	CHGB	
COc1cccc(-n2c(C)cc(C(=O)CCl)c2C)c1	4973771	SAQCWFFCZGDERG-UHFFFAOYSA-N	277.751	3.524	50	40	CHGB	
COc1ccc2c(c1)N(C(=O)CCl)C(C)(C)C[C@H]2C	223234949	IMWTVZKYYXEUKX-SNVBAGLBSA-N	281.783	3.553	50	40	CHGB	
CCCCCOc1cc(C(=O)Cl)cc(F)c1F	95739778	QLGCNMJMSOMSIU-UHFFFAOYSA-N	262.683	3.913	50	40	CHGB	
O=C(O)[C@H](Cl)[C@H](Cl)c1ccc(Cl)cc1Cl	1685372	ATFWYCGKXOJEEK-HTQZYQBOSA-N	287.957	3.965	50	40	CHGB	
CCOc1ccc2nc(NC(=O)CCCCl)sc2c1	2027895	QTGSNVXLMOQERH-UHFFFAOYSA-N	298.795	3.653	50	40	CHGB	
O=C(N/N=C/c1ccsc1)c1ccc(Cl)cc1Cl	6329504	UBKXOUIKWWYJTB-GIDUJCDVSA-N	299.182	3.819	50	40	CHGB	
Cc1cc(O)ccc1N(CC1CCCCC1)C(=O)CCl	199757315	STCGYZJOLAQZET-UHFFFAOYSA-N	295.810	3.853	50	40	CHGB	
CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)CCl	223826369	YYSJMZHJPJLBDR-LLVKDONJSA-N	295.810	3.943	50	40	CHGB	
C[C@@H](Br)C(=O)c1cccc2ccccc12	2041895	FGZJTYQVOKKPSJ-SECBINFHSA-N	263.134	3.806	50	40	CHGB	
CC(C)CC[C@H](Br)CCBr	242750528	ZQRRNUOPVWMAPR-QMMMGPOBSA-N	272.024	3.971	50	40	CHGB	
COc1c(CBr)ccc(C(F)(F)F)c1F	575727758	SFBNUXRZLGIGMG-UHFFFAOYSA-N	287.050	3.748	50	40	CHGB	
CCO[Si](OCC)(OCC)[C@H](C)Cc1ccccc1	575182260	OYHCUHJQZZZVOQ-CQSZACIVSA-N	282.456	3.668	50	40	CHGB	
Cc1cccc(CO[C@H](CCl)CBr)c1	110748235	MNGFCYLKLUHMMG-NSHDSACASA-N	277.589	3.514	50	40	CHGB	
COc1cccc(/C=C(\C#N)c2ccc(OC)c(OC)c2)c1	149621998	DLRMUZWJCLJVSA-OQLLNIDSSA-N	295.338	3.777	50	40	CHGB	
N#C/C(=C\c1cccs1)c1ccc([N+](=O)[O-])cc1	1735979	YSDXNFQTTIANHO-DHZHZOJOSA-N	256.286	3.720	50	40	CHGB	
CC(C)Oc1ccc2nc(NC(=O)[C@H](C)Cl)sc2c1	20132065	YGMXNMJBPIKUIR-QMMMGPOBSA-N	298.795	3.649	50	40	CHGB	
Cc1c(Cl)nc(-c2ccccc2)nc1C(=O)CCl	1593973	OEMVRPVXQSSEIZ-UHFFFAOYSA-N	281.142	3.527	50	40	CHGB	
N#C/C(C(=O)Oc1ccccc1)=C1/C=Cc2ccccc2N1	13125420	VTQFUNHIKLADLD-BMRADRMJSA-N	288.306	3.509	50	40	CHGB	
COc1ccc(-n2c(CCl)nc3ccccc32)cc1	3888510	SKXZJZIJPDUSCB-UHFFFAOYSA-N	272.735	3.773	50	40	CHGB	
CC(/C=C/c1ccccc1F)=N\NC(=O)c1ccccc1	243464	QFTZYNFWNUHNGG-DUPDGBOPSA-N	282.318	3.645	50	40	CHGB	
O=C(N/N=C/c1cccs1)c1ccc(Cl)cc1Cl	260409	LIXXTCWPAGTAKZ-VIZOYTHASA-N	299.182	3.819	50	40	CHGB	
Cc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)s1	33462035	JTYKDXRADVCINF-FLIBITNWSA-N	265.341	3.997	50	40	CHGB	
C[C@H](Cl)C(=O)N[C@H](C)c1ccc2ccccc2c1	62132643	FDSDKXVASPHSSY-WDEREUQCSA-N	261.752	3.644	50	40	CHGB	in-vitro
CCOc1cc(/C=C(/C#N)c2ccccc2)ccc1O	409365346	QOWPFCJBUFCSLG-GDNBJRDFSA-N	265.312	3.855	50	40	CHGB	
C[C@H]1CCc2c(c3ccccc3n2C(=O)CCl)C1	543919	XPSHOQZAOPEZGZ-JTQLQIEISA-N	261.752	3.645	50	40	CHGB	
C[C@@H]1Cc2ccccc2N1C(=O)/C(C#N)=C\c1ccccc1	6680208	YIDKCGPEJNJZFQ-MTOJCTJASA-N	288.350	3.571	50	40	CHGB	
FC(F)(F)C(F)(F)SCCCBr	95918014	JGFYYNBKLHJVNF-UHFFFAOYSA-N	273.064	3.660	50	40	CHGB	
C[Si](C)(C)OC(=O)c1ccccc1O[Si](C)(C)C	169807348	BNAGIDDOEKUJRZ-UHFFFAOYSA-N	282.488	3.892	50	40	CHGB	
CC[C@H](Cl)C(=O)c1ccc(OC(F)(F)F)cc1	575359088	PWGAEPGHDPKJTQ-VIFPVBQESA-N	266.646	3.785	50	40	CHGB	
N#C/C(=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1F	35077633	FRWSBXKAZZHEJM-XFXZXTDPSA-N	268.247	3.798	50	40	CHGB	
N#C/C(=C\Nc1ccccc1)c1nc2ccccc2[nH]1	5888464	NMDBNQHZEBLDEW-VAWYXSNFSA-N	260.300	3.539	50	40	CHGB	
CC1(C)[C@@H]2CC=C(/C=N/NC(=O)c3ccccc3F)[C@H]1C2	7985449	CCBXBQTVACSRLT-RWVMAENDSA-N	286.350	3.534	50	40	CHGB	
COc1cc(C=C(C#N)C#N)cc(Cl)c1OC(C)C	13141561	GXLLEBGKUHZAHU-UHFFFAOYSA-N	276.723	3.566	50	40	CHGB	
C/C(=N\NC(=O)c1ccco1)c1ccc(C(C)(C)C)cc1	14134793	QJCCVFDBZMAEMD-LDADJPATSA-N	284.359	3.731	50	40	CHGB	
Cc1cc(Br)ccc1NC(=O)CCCCl	19282525	XVKWOTSDGKQQDX-UHFFFAOYSA-N	290.588	3.715	50	40	CHGB	
O=C(CCl)N[C@H](c1ccccc1)c1cccc(Cl)c1	62146643	MOMPYSPOSDWLMO-OAHLLOKOSA-N	294.181	3.784	50	40	CHGB	in-vitro
CCOc1ccc(NC(=O)/C(C#N)=C\[C@@H]2CC=CCC2)cc1	34911513	ABGMSJUGOCDSPS-QAALXFNPSA-N	296.370	3.830	50	40	CHGB	
O=c1[nH]c(CCl)nc2cc(-c3ccc(F)cc3)sc12	13133481	POQSONIXXQIFSS-UHFFFAOYSA-N	294.738	3.530	50	40	CHGB	
Clc1cccc2c(CCBr)c[nH]c12	77596327	IUMMFMOPBOIJGS-UHFFFAOYSA-N	258.546	3.759	50	40	CHGB	
CC(C)(C)c1cc(C(=O)Cl)n(Cc2ccc(F)cc2)n1	4334588	AZVNJOVKSCYGHC-UHFFFAOYSA-N	294.757	3.747	50	40	CHGB	
CCCSC1=C(C#N)[C@H](c2ccc(C)s2)CC(=O)N1	4853336	JSPCBVHXNLSZCQ-SNVBAGLBSA-N	292.429	3.538	50	40	CHGB	
C#CCOc1ccc(OC)cc1/C=C(/C#N)c1ccccc1	409366637	XLDQJQLIVWOKNK-ATVHPVEESA-N	289.334	3.771	50	40	CHGB	
N#C/C(=C\c1ccc(O)c(Cl)c1)c1ccccn1	96313699	LVKKRTBLMYPJNM-YRNVUSSQSA-N	256.692	3.505	50	40	CHGB	
CN(C)c1ccc(C(=O)CCCCBr)cc1	382673696	HPBMHJAGGWWDEB-UHFFFAOYSA-N	284.197	3.501	50	40	CHGB	
N#C/C(=C\Nc1cccc(O)c1)c1nc2ccccc2o1	3021299	ZOZANDSRXBQANV-ZHACJKMWSA-N	277.283	3.510	50	40	CHGB	
CC1(C)[C@H](Br)CSc2nc3ccccc3n21	106647	XNQIWPUQDGHQGR-SNVBAGLBSA-N	297.221	3.641	50	40	CHGB	
Cc1ccc(-c2ccc(C=C(C#N)C#N)o2)cc1[N+](=O)[O-]	6216117	VJLLJSPQUSOXFE-UHFFFAOYSA-N	279.255	3.594	50	40	CHGB	
CC1=C(C#N)[C@@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	3186455	VALNCAUVUNHFBA-MRXNPFEDSA-N	298.773	3.831	50	40	CHGB	
C[C@H](Br)C(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C	104382408	INWMLICFAMVMEZ-XHSYRHOGSA-N	289.213	3.528	50	40	CHGB	
COc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2C)cc1	15356966	WPJSHYITBHDBAH-PTNGSMBKSA-N	292.338	3.549	50	40	CHGB	
COC(=O)c1ccc(-c2ccc(/C=C/C(=O)Cl)o2)cc1	8729559	DBUIDJALONCAPI-VQHVLOKHSA-N	290.702	3.512	50	40	CHGB	
C/C(=N\NC(=O)c1ccco1)c1cccc2ccccc12	4737609	AJHRAVGMPKXWHP-LDADJPATSA-N	278.311	3.587	50	40	CHGB	
Cc1c(Cl)cccc1NC(=O)C(C)(C)CCl	3104445	MESCQLNGTKARQZ-UHFFFAOYSA-N	260.164	3.852	50	40	CHGB	
Cc1ccc([S@](=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2Cl)cc1	251255875	DGKCHUVGSCHSNA-SHMJEEEOSA-N	268.809	3.509	50	40	CHGB	
CCO[C@H](CBr)Cc1ccc(Cl)cc1	204778118	NFPRBZBTTUTZAA-NSHDSACASA-N	277.589	3.683	50	40	CHGB	
CSC(=C(C#N)C#N)[C@@H]1CCCCC[C@@H]1C(C#N)C#N	5527639	ARJANKKZJVXFRJ-ZIAGYGMSSA-N	284.388	3.511	50	40	CHGB	
O=C(N/N=C/c1cccc2ccccc12)c1ccccc1	130821	UNRXMYOQKKUJLQ-CPNJWEJPSA-N	274.323	3.604	50	40	CHGB	
CC(C)(CCl)C(=O)c1cccc(OC(F)F)c1	575360105	DETHKOGVWKKBEW-UHFFFAOYSA-N	262.683	3.736	50	40	CHGB	
CC(=C/c1ccccc1)/C=N/NC(=O)c1cccs1	228127	UZZQSMWNJQJJKG-NWLDUTIYSA-N	270.357	3.567	50	40	CHGB	
Cc1ccsc1/C=N/NC(=O)c1ccc2ccccc2c1	15934432	QIZCPLMEOCHZPH-WOJGMQOQSA-N	294.379	3.974	50	40	CHGB	
Cl[C@@H]1[C@H](Cl)[C@@H]2[C@@H]3C=C[C@H](c4ccccc43)[C@@H]12	104279486	JAAZITGSMWHCGF-UQPQVDFHSA-N	251.156	3.898	50	40	CHGB	
N#CC(C#N)=Cc1ccccc1Oc1ccccc1[N+](=O)[O-]	265031	UVQBQNWQVAHWTM-UHFFFAOYSA-N	291.266	3.818	50	40	CHGB	
Fc1ccc(OC(F)(F)F)c(CBr)c1	44830734	VUUGICQPCOWAIC-UHFFFAOYSA-N	273.023	3.619	50	40	CHGB	
O=C(Nc1ccc(Cl)cc1)O/N=C(/Cl)CCl	100228970	RRXVRWOXCZHJRE-RIYZIHGNSA-N	281.526	3.680	50	40	CHGB	
O=C(Nc1cccc(F)c1)[C@H](Cl)c1ccccc1	3159406	PCKQBTKTJFRVDJ-CYBMUJFWSA-N	263.699	3.744	50	40	CHGB	
CC(=O)N/N=C/c1ccc(Sc2ccc(C)cc2)cc1	409242929	WUTRAIAZVYVVIU-GZTJUZNOSA-N	284.384	3.616	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2nc(C)cs2)cc1	6925358	ZJPAYEYVHGLGQY-KPKJPENVSA-N	256.330	3.524	50	40	CHGB	
Cc1ccc(SCCC(=O)NN=C2CCCCC2)cc1	409113662	FHGHVFNULLGKCS-UHFFFAOYSA-N	290.432	3.914	50	40	CHGB	
O=C(Cl)c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1	70461222	LMWFVVOFUOGXSJ-UHFFFAOYSA-N	286.070	3.887	50	40	CHGB	
CC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C	195755258	HLPWCQDWRYCGLK-UHFFFAOYSA-N	250.563	3.781	50	40	CHGB	
Cc1ccc(C(=O)CCCCBr)c(F)c1	382361435	PHPPNCKJDWFFSL-UHFFFAOYSA-N	273.145	3.882	50	40	CHGB	
O=C(CCCCl)c1cccc(OC(F)(F)F)c1	89065037	MEAZLMZIVSMNAD-UHFFFAOYSA-N	266.646	3.787	50	40	CHGB	
CCCc1cc(C(=O)N/N=C2/C[C@@H]3CC[C@H]2C3)cs1	17007639	XTNHGUXNSDTVNM-RMTVOJOISA-N	276.405	3.606	50	40	CHGB	
COc1ccccc1/C=C(\C#N)C(=O)Nc1ccccc1C	256060	RKKDJSTZVXVGBC-RVDMUPIBSA-N	292.338	3.549	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C/c1cccc(Cl)c1Cl	507350	YGEOJPDAZCYKBL-VIZOYTHASA-N	289.162	3.852	50	40	CHGB	
N#CC(C#N)=Cc1ccc([C@H]2C[C@@H]2c2ccccc2)o1	5016959	JMZKNUSHLIIEFS-CVEARBPZSA-N	260.296	3.981	50	40	CHGB	
Cn1cc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)cn1	9513782	AAXNVUXWFOFCTD-VGOFMYFVSA-N	292.367	3.608	50	40	CHGB	
O=C(N/N=C/C1CCCCC1)c1ccc2ccccc2c1O	17024045	OVXYIFDVGJGZQX-XDHOZWIPSA-N	296.370	3.841	50	40	CHGB	
O=C(c1ccc2c(c1)OCO2)[C@H](Cl)c1ccccc1	127026636	JTIBPQBMZCYAAR-CQSZACIVSA-N	274.703	3.578	50	40	CHGB	
Cc1cccc(CBr)c1C(F)(F)F	228980830	AOQGFFXDNJWEPH-UHFFFAOYSA-N	253.061	3.909	50	40	CHGB	
O=C(CCCCl)c1ccc(Br)cc1F	308451586	FYTXWFQZXADBFJ-UHFFFAOYSA-N	279.536	3.790	50	40	CHGB	
CC1=CC(C)(C)N(C(=O)[C@H](C)Cl)c2ccccc21	542793	SLJPLIOXZQBWTK-NSHDSACASA-N	263.768	3.842	50	40	CHGB	
Cc1cc(C(=O)CCl)c(C)n1CCc1ccccc1	1465282	BJNGSBJHZVXNCB-UHFFFAOYSA-N	275.779	3.769	50	40	CHGB	
CC(C)(C)C1=C[C@@H](Cl)[C@](Cl)(C(C)(C)C)C(=O)C1=O	2271628	LEUWHXYMAWMEJP-YMTOWFKASA-N	291.218	3.742	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1)c1oc(C)cc1C	48508623	PZVPPVNYTJZUFP-GZTJUZNOSA-N	290.750	3.704	50	40	CHGB	
Cc1ccc(NNC(=O)c2cccc(F)c2)cc1Cl	9154477	APDYZPKSDCLFMV-UHFFFAOYSA-N	278.714	3.544	50	40	CHGB	
N#C/C(=C/c1ccco1)c1nc2c(s1)CCCC2	5716015	DQRMAMIDQYYNGX-NTMALXAHSA-N	256.330	3.679	50	40	CHGB	
CN1CCCc2cc(/C=C(\C#N)c3ccccn3)ccc21	96314780	ZWBRQCMPZVGVDN-FOWTUZBSSA-N	275.355	3.528	50	40	CHGB	
N#C/C(=C/C=C/c1ccco1)c1cccc([N+](=O)[O-])c1	33792244	CKNZNHJQECYPHD-IXZMWWFOSA-N	266.256	3.808	50	40	CHGB	
CC1=C(/N=N/c2ccccc2)SC(=C(C#N)C#N)N1	96319111	IQSWHHGPNRHIPU-ISLYRVAYSA-N	267.317	3.554	50	40	CHGB	
O=C(CCl)Nc1cccnc1Oc1ccc(Cl)cc1	163605	UHRQCVUGXZAJSR-UHFFFAOYSA-N	297.141	3.705	50	40	CHGB	
O=C(O)c1cccc2c1[C@H](Br)c1ccccc1-2	2044137	ZDXPNCHUYBFPAB-CYBMUJFWSA-N	289.128	3.850	50	40	CHGB	
N#C/C(=C\c1ccncc1)C(=O)Nc1cccc2ccccc12	6644465	KOOBQISKVPCEII-FOWTUZBSSA-N	299.333	3.780	50	40	CHGB	
CCc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1	3235005	GRIUGSDXLOXYPR-FOWTUZBSSA-N	282.387	3.605	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1cc(Br)ccc1F	307104699	COKHEKLMKYBDIS-MRVPVSSYSA-N	279.536	3.788	50	40	CHGB	
O=C(CCCBr)c1ccc(Cl)cc1	32178914	VQZCACGMEDIQKK-UHFFFAOYSA-N	261.546	3.698	50	40	CHGB	
N#C/C(=C\c1ccccc1)C(=O)Nc1cccc(Cl)c1	251431	ASJMMKCIIYGKKB-UKTHLTGXSA-N	282.730	3.886	50	40	CHGB	
O=C(NCCCl)Nc1c2ccccc2nc2ccccc12	4823593	REBMSSCXOLXNTD-UHFFFAOYSA-N	299.761	3.748	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/CCc2ccccc2)cc1C	6277987	ABCDHPSOXMZFPK-XDHOZWIPSA-N	280.371	3.652	50	40	CHGB	
CCc1ccc(Cl)c(CC)c1NC(=O)CCl	12505039	ZEHVGJXELAOHNY-UHFFFAOYSA-N	260.164	3.642	50	40	CHGB	
CCCNC(=O)NC1=C(C#N)[C@](C)(CC)Cc2ccccc21	27534111	HOKJQPRUXLKVNA-GOSISDBHSA-N	297.402	3.603	50	40	CHGB	
CCN(/C=C(\C#N)C(=O)Nc1ccccc1)c1ccccc1	57414059	JYWXGTQFMZRIJT-CCEZHUSRSA-N	291.354	3.559	50	40	CHGB	
F[C@@H]1Oc2ccc(C(Cl)Cl)cc2OC1(F)F	97949885	NJHSVWILEVCSTB-MRVPVSSYSA-N	273.037	3.822	50	40	CHGB	
COc1ccc(Cl)cc1NC(=O)N/N=C(\C)CC(C)C	5452671	QPNDOXLWZHHRPP-LICLKQGHSA-N	297.786	3.892	50	40	CHGB	
COC1=C/C(=C(\C#N)c2ccc(Cl)cc2)C=C/C1=N\O	16951716	OXAAYZHIANGJNS-RGYSVUDKSA-N	286.718	3.547	50	40	CHGB	
COc1cc2c(cc1/C=C(\C#N)c1ccc(F)cc1)OCO2	794917	WTCDRKFJZCAQLU-AWNIVKPZSA-N	297.285	3.627	50	40	CHGB	
C[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/C=C/c1ccccc1	6183952	SRCNOORJTMBYHL-XRPJWLHDSA-N	282.387	3.628	50	40	CHGB	
C#CCOc1ccccc1/C=C(\C#N)c1nc(C)cs1	8207456	HIUSCSKAQPTKJO-NTEUORMPSA-N	280.352	3.528	50	40	CHGB	
C[C@H]1Cc2ccccc2N1C(=O)[C@H](Cl)c1ccccc1	36720033	NNZIZIFAGLDBHA-BLLLJJGKSA-N	285.774	3.944	50	40	CHGB	
C[C@H](CBr)Oc1cccc(Br)c1	41483828	HQZPPEBUHPXWHO-SSDOTTSWSA-N	293.986	3.611	50	40	CHGB	
CCCOc1ccc(C(F)(F)F)cc1NC(=O)CCl	3888140	NWGXJXXLBKIOOQ-UHFFFAOYSA-N	295.688	3.672	50	40	CHGB	
CC[C@@H](C)c1ccc(OC[C@@H](C)OC(=O)CCl)cc1	1583921	OVKJZUVERCWXDR-VXGBXAGGSA-N	284.783	3.749	50	40	CHGB	
C=C(Nc1ccccc1N)/C(C#N)=C/c1cccs1	103848046	WUSDIAKKGOMEAH-FMIVXFBMSA-N	267.357	3.863	50	40	CHGB	
CCCC[C@H](Br)CCBr	116893953	YSHNCQWGGQDYBI-ZETCQYMHSA-N	257.997	3.725	50	40	CHGB	
C#CCOc1cccc(/C=C(/C#N)c2cccc(C#N)c2)c1	33683657	QVWFERMSKZPWSE-ZDLGFXPLSA-N	284.318	3.634	50	40	CHGB	
O=C(CCl)Nc1ccc(Nc2ccccc2)cc1	3080944	QCPBEIBGSOKMGA-UHFFFAOYSA-N	260.724	3.608	50	40	CHGB	
COc1ccc2c(c1)[C@]1(C)CCCC(C#N)=C1CC2	1704936	NNEPJJSTRTUYPZ-QGZVFWFLSA-N	253.345	3.903	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(O)cc3)nc2c1	4738901	MEWBYKRPHKBAOA-LCYFTJDESA-N	275.311	3.641	50	40	CHGB	
N#C/C(=C1\C(=O)Nc2ccccc21)c1ccc2ccccc2n1	5447347	ZEDCPJIPEDNNBH-NBVRZTHBSA-N	297.317	3.621	50	40	CHGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1sccc1C	59133096	KZUGNPWJUICSDV-LCYFTJDESA-N	282.368	3.911	50	40	CHGB	
COc1cccc(-c2nc(CCl)cs2)c1OC	3399161	LWKNURLEJGJVGM-UHFFFAOYSA-N	269.753	3.566	50	40	CHGB	in-vitro
COc1ccc(/C=C(/C#N)c2cccc(C#N)c2)c(OC)c1	6170203	UJKMJMKKGWSXDB-SXGWCWSVSA-N	290.322	3.640	50	40	CHGB	
O=C(NNc1ccccc1C(F)(F)F)c1ccc(F)cc1	45480926	SHAHBBGXULHBHY-UHFFFAOYSA-N	298.239	3.601	50	40	CHGB	
O=C(CCl)N(Cc1cc(Cl)ccc1Cl)C1CC1	79420195	QCZSRZQCVYWOKP-UHFFFAOYSA-N	292.593	3.723	50	40	CHGB	
O=C(NNc1cccc(C(F)(F)F)c1)[C@H]1C[C@H]2CC[C@H]1C2	106858652	LZXAZNYIVSBEQQ-KWBADKCTSA-N	298.308	3.585	50	40	CHGB	
N#CC(C#N)=Cc1ccc(-c2cc(C(=O)O)ccc2Cl)o1	4742963	HLDYSCXBKWBUOV-UHFFFAOYSA-N	298.685	3.729	50	40	CHGB	
O=C(N/N=C1\C[C@H]2CC[C@@H]1C2)c1ccc(Cl)cc1Cl	5019755	RBIYAJLOEXUPBA-ZQAOXVGOSA-N	297.185	3.899	50	40	CHGB	
CC(=O)Nc1ccc(/C=C(\C#N)c2ccccc2)cc1	13129843	YGAICZUVPXATMI-LFIBNONCSA-N	262.312	3.709	50	40	CHGB	
N#CC1=C(N)C(C#N)(C#N)C2(CCCCC2)C2=C1CCCC2	20160567	VFDPYAUBPZQNEJ-UHFFFAOYSA-N	292.386	3.591	50	40	CHGB	
CCCOc1ccc2ncc(CBr)cc2c1	72226784	UBEWNHOXUPLJIN-UHFFFAOYSA-N	280.165	3.919	50	40	CHGB	
O=C(CCl)Nc1ccc(C2CCCCC2)cc1	153690	DWFHEAGINSXBON-UHFFFAOYSA-N	251.757	3.912	50	40	CHGB	
O=C(Cl)CCCc1ccc(Br)cc1	1690119	QMAWCTRRPJNDBJ-UHFFFAOYSA-N	261.546	3.537	50	40	CHGB	
ClCCN1[C@H](c2ccccc2)CC[C@@H]1CCl	6581933	IPKFIGWPLYFVQO-OLZOCXBDSA-N	258.192	3.670	50	40	CHGB	
CC(C)[C@H](Br)c1cncc(Br)c1	96510309	JMHTVOFLLJQYCZ-VIFPVBQESA-N	293.002	3.936	50	40	CHGB	
COc1cc(/C=C(\C#N)c2nc(C)cs2)cc(OC)c1	8079634	NJRNNNRNOWQVNF-UUILKARUSA-N	286.356	3.533	50	40	CHGB	
CCOc1ccccc1-c1nc(CCl)c(C)o1	32919861	FQKKUXSLEQVVKN-UHFFFAOYSA-N	251.713	3.788	50	40	CHGB	
CCc1ccccc1NC(=O)/C(C#N)=C/c1ccc(O)cc1	41709213	LSVMDVCCDHMYTG-RVDMUPIBSA-N	292.338	3.500	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C/c1cccc(F)c1	1625107	DLQPRHKNMWQZPE-UKTHLTGXSA-N	283.239	3.956	50	40	CHGB	
N#CC(C#N)=CNc1ccc(Oc2ccccc2)cc1	2582173	HKKMVIUDCMFMBO-UHFFFAOYSA-N	261.284	3.822	50	40	CHGB	
Fc1cccc(C(Br)Br)c1	2539350	ZIAHZFPHXNQNQN-UHFFFAOYSA-N	267.923	3.614	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1C	8336361	HIRQUYGHFLNTAD-GDNBJRDFSA-N	294.310	3.976	50	40	CHGB	
O=C(CCCCl)Nc1ccc(C(F)(F)F)cc1	19387008	DFTOFIDPFNLMRF-UHFFFAOYSA-N	265.662	3.663	50	40	CHGB	
O=C(CCCCBr)c1cccc(F)c1	382672563	AYTJVYQIIISRRP-UHFFFAOYSA-N	259.118	3.574	50	40	CHGB	
C[C@@H](Br)[C@H](C)C(Cl)(Cl)Cl	1673433	GGLUIKUWBLTLKN-IUYQGCFVSA-N	254.382	3.776	50	40	CHGB	
O=C(O)[C@H](Cl)[C@@H](Cl)c1ccc(Cl)cc1Cl	1685371	ATFWYCGKXOJEEK-JGVFFNPUSA-N	287.957	3.965	50	40	CHGB	
CCN1/C(=C\C=C\C=C\C=O)Sc2ccccc21	2831205	BGYWFSARJQKRRJ-BDJQQQGDSA-N	257.358	3.771	50	40	CHGB	
CCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1	5953547	OPBAEMKBCZQFEN-FOWTUZBSSA-N	277.323	3.875	50	40	CHGB	
CC(C)[C@H](Br)c1ccc([C@H](C)C(=O)O)cc1	22053310	JMYFDQVXABRDFF-CABZTGNLSA-N	285.181	3.967	50	40	CHGB	in-vitro
COc1ccc(C(=O)Cl)cc1OCc1cccc(F)c1	218720026	RZJKWBFJDQDZCB-UHFFFAOYSA-N	294.709	3.792	50	40	CHGB	
COc1ccc(NC(=O)[C@H](Cl)c2ccccc2)cc1	4219176	MYZSSOCBQJYQNB-CQSZACIVSA-N	275.735	3.614	50	40	CHGB	in-vitro
N#C/C(=C/C=C/c1ccco1)c1ccc(C(=O)O)cc1	408541798	FWNCDTCEHUBHDM-IPCKIHRJSA-N	265.268	3.598	50	40	CHGB	
Cc1cc(C(=O)CCCCBr)ccc1F	382712196	ZSJYMUJZMWTMEO-UHFFFAOYSA-N	273.145	3.882	50	40	CHGB	
COc1cc(CCl)ccc1OCc1cccc(C#N)c1	20552317	PCSUAWCTMRHOEP-UHFFFAOYSA-N	287.746	3.885	50	40	CHGB	in-vitro
C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)c2ccccc2)C1	100204624	YWFCZXRNYVBTRY-ROAZCBAYSA-N	268.360	3.705	50	40	CHGB	
N#C/C(=C\C=C\c1ccccc1)C(=O)NCc1cccs1	59534481	UVHPCPMRFQLFAW-XRCNLDATSA-N	294.379	3.528	50	40	CHGB	
Cc1cc(C)c2nc(NC(=O)CCCCl)sc2c1	20133537	DXZIPEXZLXLYRH-UHFFFAOYSA-N	282.796	3.871	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)cc1	13957606	IIHIUZKFBWYACL-UVTDQMKNSA-N	289.338	3.944	50	40	CHGB	
COc1cc(CCl)c(C2(C#N)CCCC2)cc1OC	4407659	XAULIZPZFXGODM-UHFFFAOYSA-N	279.767	3.778	50	40	CHGB	
CN(C)c1ccc(C#CC(C)(C)O[Si](C)(C)C)cc1	575180669	HDWPYHWHWBCYJO-UHFFFAOYSA-N	275.468	3.734	50	40	CHGB	
Cc1ccsc1/C=N/NC(=O)c1ccc(C(C)C)cc1	5669723	REXMJFNDCJUOMI-LICLKQGHSA-N	286.400	3.944	50	40	CHGB	
CCCC/C(C)=N/NC(=O)c1cccc(Br)c1	4119138	DFYOBOPNLGGNOR-XNTDXEJSSA-N	297.196	3.745	50	40	CHGB	
Cc1ccccc1C(=O)NN=C1CCCCCCC1	6318694	MAVWOIOKUZAAKQ-UHFFFAOYSA-N	258.365	3.825	50	40	CHGB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)Cl)o1	8729528	YHBNJYPQMWLOIJ-UHFFFAOYSA-N	265.652	3.542	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)s1	15879035	RAUQELVUTDMTBN-WOJGMQOQSA-N	294.379	3.974	50	40	CHGB	
Fc1cc(CBr)c(F)cc1Br	70023252	NIXLFBUHPJACST-UHFFFAOYSA-N	285.913	3.622	50	40	CHGB	
COC(=O)c1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1	575362562	YSORNLAEZWNRMF-AWEZNQCLSA-N	288.730	3.636	50	40	CHGB	
O=C(NCc1ccc(Cl)cc1)[C@@H](Cl)c1ccccc1	5901530	HKDMAIHIKATZTB-AWEZNQCLSA-N	294.181	3.936	50	40	CHGB	
C[C@H]1CCC[C@@H](C)N1C(=O)c1ccc(CCl)cc1	15022605	MNWWXFPCHXGIGF-TXEJJXNPSA-N	265.784	3.829	50	40	CHGB	
O=C(NC[C@@H]1C[C@@H]2CC[C@@H]1C2)[C@@H](Cl)c1ccccc1	100986349	STHHGXBIOQJCIL-RZFFKMDDSA-N	277.795	3.519	50	40	CHGB	
Cc1cccc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)n1	408541536	BYGZJGYDYXFPAF-NTEUORMPSA-N	288.354	3.947	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(O)cc2)c(C)c1	59475007	RSYNWTBAQHMGEV-GDNBJRDFSA-N	292.338	3.555	50	40	CHGB	
CC(=O)N/N=C/c1ccc(Sc2ccc(Cl)cc2)o1	4510528	ZEWMNGRGRSUBQX-OVCLIPMQSA-N	294.763	3.554	50	40	CHGB	
CCCCC(=O)N/N=C\c1ccc(-c2ccccc2)cc1	31670244	LSBKPIRSVYGGJX-RGEXLXHISA-N	280.371	3.994	50	40	CHGB	
O=C/C(=C(\Cl)c1ccc(O)cc1)c1ccccc1	17195796	YBHHOEVNNXRJIT-CCEZHUSRSA-N	258.704	3.698	50	40	CHGB	
CCC(=O)NC1=C(C#N)C2(CCCCC2)Cc2ccccc21	305800	FGKWCQYSTKCUOF-UHFFFAOYSA-N	294.398	3.954	50	40	CHGB	
COc1ccc(N/C(=C/C#N)c2ccc([N+](=O)[O-])cc2)cc1	5636632	RZLLSOIVDJBZEC-MHWRWJLKSA-N	295.298	3.580	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)CSc2ccc(C)cc2)cc1	8515656	KMASLQYZLJOLGH-WOJGMQOQSA-N	298.411	3.546	50	40	CHGB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C/C(=O)Cl)o1	8729545	NPHWDCRKANURCV-FNORWQNLSA-N	291.690	3.942	50	40	CHGB	
N#C/C(=C/c1ccccc1F)c1ccc([N+](=O)[O-])cc1	33347176	BAVFZIJUBWSEEO-LCYFTJDESA-N	268.247	3.798	50	40	CHGB	
ClCCN(CCCl)Cc1cccc(Cl)c1	95832247	KBLHDWYOVFHALD-UHFFFAOYSA-N	266.599	3.620	50	40	CHGB	
O=C(CCCCCl)c1cc(F)c(F)c(F)c1	382681432	BKHOZUAAQHSWEB-UHFFFAOYSA-N	250.647	3.696	50	40	CHGB	
O=C(CCl)N(CCc1ccccc1)Cc1cccs1	8191997	VGBJHHAGXNUUJE-UHFFFAOYSA-N	293.819	3.558	50	40	CHGB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc(C)o2)c1	20357166	OAZOXRDPIDYULB-NTEUORMPSA-N	280.327	3.751	50	40	CHGB	
COc1ccc(-c2nc(CCl)c(C)o2)cc1C	39320634	ZCOKDYAAUDEBMC-UHFFFAOYSA-N	251.713	3.706	50	40	CHGB	
N#Cc1ccccc1C(=O)[C@H](Cl)c1ccccc1	575361816	JSHHGORSRURLCQ-CQSZACIVSA-N	255.704	3.721	50	40	CHGB	
ClCc1nc(Cl)c2cccc(Br)c2n1	604220523	HDAMSERFWVYSMX-UHFFFAOYSA-N	291.963	3.785	50	40	CHGB	
O=C(CCCCl)c1ccccc1C(F)(F)F	2392910	PQYNOJVTECVSNJ-UHFFFAOYSA-N	250.647	3.907	50	40	CHGB	
CC[C@@H](C)C(=O)/C(C#N)=C/c1ccccc1OC(C)C	96402168	GCKTVGSTHLYXBX-QQFZQELXSA-N	271.360	3.996	50	40	CHGB	
CC[C@H](C)NC(=O)CCCC[C@H]1CCSS1	72776521	DHZXQXLXPLVRPC-QWRGUYRKSA-N	261.456	3.615	50	40	CHGB	
CC(C)CN(C(=O)CCl)c1cccc(C(F)(F)F)c1	199755084	SMQKPHDGXUIXQU-UHFFFAOYSA-N	293.716	3.933	50	40	CHGB	
CCC(/C=C\c1ccccc1)=N/NC(=O)c1ccccc1	17142994	NVLUWSJEWWDZLL-PTLKBEDNSA-N	278.355	3.896	50	40	CHGB	
Cc1ccsc1[C@@H]1C(C#N)=C(N)OC2=C1CCCC2	293942	FQKPKUMKQHLBBW-ZDUSSCGKSA-N	272.373	3.692	50	40	CHGB	
CC/C(=N\NC(=O)C1CCCCC1)c1ccc(OC)cc1	370085	WCSNSWIPSIDFQB-FBMGVBCBSA-N	288.391	3.506	50	40	CHGB	
N#C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(F)cc1	15013828	QXJYDWJQKVGXCR-NTEUORMPSA-N	267.259	3.588	50	40	CHGB	
O=C(Cl)c1cc(Br)cc(Cl)c1F	75902532	NFIHTIMJXAWNHX-UHFFFAOYSA-N	271.900	3.621	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C/Nc1cccc2cccnc12	100943405	OEGMSMCRKYZDBJ-ACCUITESSA-N	279.343	3.669	50	40	CHGB	
CC(=O)NC1CCC(/C=C(\C#N)C2CCC(C)CC2)CC1	1735554	VWEYHRQOXPEOSV-GZTJUZNOSA-N	288.435	3.958	50	40	CHGB	
CC[C@@H](C)NC(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl	408800701	OPWBFJQIXVSRCH-VKRGWIQLSA-N	297.185	3.815	50	40	CHGB	
N#C/C(=C/c1cccnc1)c1nc2ccccc2s1	75245340	LCORXLUUTWAQOO-WQLSENKSSA-N	263.325	3.755	50	40	CHGB	
CCCCCC[C@H](CCl)OCCOCCCl	5418396	MDZQUVQMRXWYCR-GFCCVEGCSA-N	271.228	3.836	50	40	CHGB	
Cc1sccc1/C=N/NC(=O)c1cccc2ccccc12	368548	KYBWIUAWBBQIDK-WOJGMQOQSA-N	294.379	3.974	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2Cl)o1	580818	JISZPRACUAUMOQ-FRKPEAEDSA-N	297.141	3.659	50	40	CHGB	
C[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C\c1ccccc1Cl	33849890	GTJONIFXFDUNPR-BBUILXGUSA-N	290.794	3.616	50	40	CHGB	
Cc1cccc(/C=C(/C#N)C(=O)c2ccc3c(c2)OCO3)c1	48324586	FNBIWDOICBNGNO-NVNXTCNLSA-N	291.306	3.514	50	40	CHGB	
O=C(N/N=C/c1ccsc1)c1ccc2ccccc2c1	54883576	TYSDIZIOXQATCY-LICLKQGHSA-N	280.352	3.665	50	40	CHGB	
COc1ccc(NC(=O)/C(C#N)=C\c2sccc2C)cc1	262688	LWIZDKUKXMGMDI-XFXZXTDPSA-N	298.367	3.611	50	40	CHGB	
Cc1cc(OCCBr)ccc1C(C)C	3886887	ZDDOZEHPSYXPSB-UHFFFAOYSA-N	257.171	3.892	50	40	CHGB	
Cc1ccc(C(=O)N/N=C(/c2ccccc2)C(C)C)cc1	12403650	GQNXMODUNJGTAJ-HTXNQAPBSA-N	280.371	3.785	50	40	CHGB	
N#Cc1ccc(N/N=N/CCCCCCl)cc1	17127203	PBOWNUAQOIXHIX-UHFFFAOYSA-N	250.733	3.746	50	40	CHGB	
Cc1ccc(C(=O)C(Cl)C(=O)c2ccc(C)cc2)cc1	100801965	WKKIODIAOMSUHK-UHFFFAOYSA-N	286.758	3.976	50	40	CHGB	
C[C@H](Br)Cc1cccc(Br)c1	1711931	JMZJZQSKBJTMFX-ZETCQYMHSA-N	277.987	3.775	50	40	CHGB	
O=C(NNc1ccccc1C(F)(F)F)c1ccccc1F	13006390	BOLMVXOVIAGSGJ-UHFFFAOYSA-N	298.239	3.601	50	40	CHGB	
CN(C)c1ccccc1C(=O)CCCCBr	382683374	CNGFQZPTCSDWRO-UHFFFAOYSA-N	284.197	3.501	50	40	CHGB	
NNc1c(Cl)c(Cl)nc(C(Cl)Cl)c1Cl	5175375	FJHGITZJPFJWGJ-UHFFFAOYSA-N	295.384	3.804	50	40	CHGB	
CCOc1cc(/C=C(/C#N)c2ccc(C#N)cc2)ccc1O	409368574	CKXABGBQEYNXKC-SXGWCWSVSA-N	290.322	3.727	50	40	CHGB	
O=C(CCl)N(Cc1ccc(Cl)cc1Cl)C1CC1	79420193	CMMYHDCDVKDJMD-UHFFFAOYSA-N	292.593	3.723	50	40	CHGB	
Clc1cccc(Cl)c1CCBr	82955104	ZWMPYIRPUBVKPN-UHFFFAOYSA-N	253.954	3.931	50	40	CHGB	
Cn1c(/C(C#N)=C\c2ccc(F)cc2F)nc2ccccc21	40161147	VSIOWLPWDFXKFT-WQLSENKSSA-N	295.292	3.916	50	40	CHGB	
Cl[C@@H]1c2ccccc2-c2nsnc2[C@H]1Cl	1737147	ZVJIRFQMSBONAD-SFYZADRCSA-N	257.145	3.779	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2nc3ccccc3n2C)cc1	4714807	BFYPHFYOZLTUIF-SDNWHVSQSA-N	289.338	3.646	50	40	CHGB	
CC/C(C)=N/NC(=O)COc1ccccc1-c1ccccc1	5164307	XWILSKLXGYCNDV-XMHGGMMESA-N	296.370	3.635	50	40	CHGB	
Cc1ccc(SCC(=O)NN=C2CCCCCC2)cc1	8515478	PQMUVCHMGFYHCA-UHFFFAOYSA-N	290.432	3.914	50	40	CHGB	
O=C(Nc1ccccc1F)c1ccc(CCl)cc1	36929984	JIEHWZYCRNGLFE-UHFFFAOYSA-N	263.699	3.817	50	40	CHGB	
Cc1cc(C(=O)[C@@H](C)Cl)ccc1Br	71453316	UBIHJJYICJHNBR-SSDOTTSWSA-N	261.546	3.568	50	40	CHGB	
C[C@H]1CC(C)(C)N(C(=O)CCl)c2ccc(F)cc21	223234818	IQBOIODGTVDJTC-VIFPVBQESA-N	269.747	3.683	50	40	CHGB	
CC[C@H](C)P(=O)(c1ccccc1)c1ccccc1	2044359	CJAURDCSAQYORR-AWEZNQCLSA-N	258.301	3.799	50	40	CHGB	
CN[C@H](C)C[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)[C@H]2Br	100262089	WARBFBZIVXACJQ-WNWFYDSVSA-N	286.257	3.574	50	40	CHGB	
Brc1ccccc1[C@H]1C[C@@H]1Br	252483998	FLUHKJFOJSKGNO-APPZFPTMSA-N	275.971	3.700	50	40	CHGB	
CCCCOP(=O)(N=C=S)OCCCC	1732104	NVXABEJRVMQRRS-UHFFFAOYSA-N	251.288	3.831	50	40	CHGB	
C/C(CCc1ccccc1)=N\NC(=O)CCc1ccccc1	4615071	LKEMKYPWMKYHLD-CAPFRKAQSA-N	294.398	3.744	50	40	CHGB	
C=CCN1C=C/C(=C\C=C(C#N)C#N)c2ccccc21	13479115	VXGCBVDPCCTFNU-OVCLIPMQSA-N	259.312	3.563	50	40	CHGB	
CC(C)C1=C(C#N)[C@@H]2Nc3ccccc3N2C(Cl)=C1	72207483	PEJJFTKCMKWXKP-OAHLLOKOSA-N	271.751	3.815	50	40	CHGB	
O=C(CCCCBr)c1c(F)cccc1F	308791180	CTWWTKIRPZSLOX-UHFFFAOYSA-N	277.108	3.713	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)o1	173289	UPXZHIQKJRJQCU-DHZHZOJOSA-N	286.718	3.787	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C/c1ccc(C)o1	1634977	QYHNXXVVFDJKRV-XYOKQWHBSA-N	269.237	3.719	50	40	CHGB	
O=C(c1ccccc1)c1ccc2[nH]c(CCl)nc2c1	2337470	IMJXQUSUVHRTPA-UHFFFAOYSA-N	270.719	3.533	50	40	CHGB	
O=C(CCc1c[nH]c2ccccc12)NN=C1CCCCC1	3898481	UDEZWXUGFSMAGQ-UHFFFAOYSA-N	283.375	3.537	50	40	CHGB	
COc1ccc(-c2ccc(C(=O)Cl)o2)cc1Cl	4705266	UBHJTDSNZJZZHP-UHFFFAOYSA-N	271.099	3.988	50	40	CHGB	
COc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1OC	141778081	AMWKGIUGUCIPOB-HNNXBMFYSA-N	290.746	3.867	50	40	CHGB	
CCCCc1c(CBr)[nH]c2ccccc2c1=O	227148947	UFLPLIBGTNMBDB-UHFFFAOYSA-N	294.192	3.766	50	40	CHGB	
Fc1cc(CBr)ccc1OC(F)(F)F	12359181	MOWRYCSMYVKVNK-UHFFFAOYSA-N	273.023	3.619	50	40	CHGB	
CCc1ccc(-c2csc(NC(=O)[C@H](C)Cl)n2)cc1	3276825	OHPFFMUNSCOOPC-VIFPVBQESA-N	294.807	3.938	50	40	CHGB	
CC/C(C)=N/NC(=O)c1ccc(Cl)cc1Cl	5384842	VOUIOQCSXDFPRD-VGOFMYFVSA-N	259.136	3.509	50	40	CHGB	
N#C/C(=C/c1ccsc1)c1ccc(C(=O)O)cc1	408544755	XCWPZZACWWBOHG-QPEQYQDCSA-N	255.298	3.510	50	40	CHGB	
O=C(CCl)c1c(Cl)cccc1C(F)(F)F	219778556	YYVWCITXPAPXNE-UHFFFAOYSA-N	257.038	3.780	50	40	CHGB	
Cc1cccc(Cl)c1NC(=O)/C(C#N)=C/c1ccco1	408897656	SJQXXEGNOBDDCH-DHZHZOJOSA-N	286.718	3.787	50	40	CHGB	
Cc1ccc(C(=O)OC(=O)c2ccc(C)cc2C)c(C)c1	199038717	IBTNAKFCXDQGMP-UHFFFAOYSA-N	282.339	3.917	50	40	CHGB	
Cc1cccc(N/C=C(\C#N)C(=O)Nc2ccccc2)c1C	57413895	DYWYVQSTVSSMAM-NTCAYCPXSA-N	291.354	3.762	50	40	CHGB	
CC(C)(C)C(=O)/C=C(\CBr)C(C)(C)C	36379522	ZTUSHYHWUWWBCU-VQHVLOKHSA-N	261.203	3.969	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/c2ccccc2F)c(Cl)c1	9190544	FCLMHJYJUYNUPP-GIJQJNRQSA-N	290.725	3.551	50	40	CHGB	
FC(F)(F)C(F)(F)CCCCBr	91251902	PKODYBTZVIUBQS-UHFFFAOYSA-N	255.024	3.749	50	40	CHGB	
O=C(Cl)/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1	5714431	HPPGDPDQXDKKNA-FNORWQNLSA-N	277.663	3.633	50	40	CHGB	
O=C(O)[C@@H](Cl)[C@H](Cl)c1ccc(Cl)cc1Cl	1685370	ATFWYCGKXOJEEK-SFYZADRCSA-N	287.957	3.965	50	40	CHGB	
CCCSC1=C(C#N)[C@@H](c2sccc2C)CC(=O)N1	2309657	KHYAEYSNPHFZTF-JTQLQIEISA-N	292.429	3.538	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1[C@@H]2CCCC[C@]21C)c1oc(C)cc1C	408721187	LZURLNDSPDHMHR-ZKFXCITDSA-N	288.391	3.563	50	40	CHGB	
CCCC[C@@]12CCCC[C@@H]1CC/C(=N\NC(N)=O)C2	17376814	GZZMUKHLVQNHFE-SPEVAKIRSA-N	265.401	3.561	50	40	CHGB	
O=C(Nc1ccc(F)cc1F)[C@@H](Cl)c1ccccc1	5901552	JYKVHURGRDTHBL-ZDUSSCGKSA-N	281.689	3.883	50	40	CHGB	
CCOC(=O)[C@H](Cl)Cc1cccc2ccccc12	41892	KDCQBJDAYJSAEL-CQSZACIVSA-N	262.736	3.553	50	40	CHGB	
CCCCCCCC[N+](C)(C)CCOCCCl	100923854	AATJDKMXMBMZSF-UHFFFAOYSA-N	264.861	3.679	50	40	CHGB	
CCn1cccc1/C=C(/C#N)c1nc2ccc(F)cc2[nH]1	408570410	URAWNDQZIHGQNN-FLIBITNWSA-N	280.306	3.588	50	40	CHGB	
COc1cccc(N/C=C(\C#N)c2nc3ccccc3[nH]2)c1	5883461	SIQKYQBWRDAWJQ-VAWYXSNFSA-N	290.326	3.548	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2cccc(O)c2)c(C)c1	33337481	PPWDYKHBCJVGCC-DHDCSXOGSA-N	292.338	3.555	50	40	CHGB	
CCOc1cccc(NC(=O)/C(C#N)=C/c2ccccc2)c1	251419	ITLBNFDPIHSJOR-RVDMUPIBSA-N	292.338	3.631	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1ccc(C)s1	369795	JAWFYISTHHZGSC-ZGRIDLSWSA-N	298.411	3.700	50	40	CHGB	
C[C@H](NC(=O)/C(C#N)=C/c1ccc(F)cc1)c1ccccc1	1103229	VBEZXNYWHAALCW-XDUBLRSXSA-N	294.329	3.610	50	40	CHGB	
Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C/C(=O)Cl)o1	16283226	WYGBVWCEGOVVNP-QPJJXVBHSA-N	291.690	3.942	50	40	CHGB	
ClCc1nc(-c2ccc(Cl)cc2Cl)no1	22119645	FDELPAODQHSAFD-UHFFFAOYSA-N	263.511	3.782	50	40	CHGB	
O=C(CCl)c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1	89194944	JGZYEUHMMPNKLY-UHFFFAOYSA-N	275.691	3.683	50	40	CHGB	
O=C(Nc1ccccc1)[C@]12CC[C@@H](C[C@@H]1Br)C2	104104450	UHKKOCUTBATJDQ-JKOKRWQUSA-N	294.192	3.579	50	40	CHGB	
C[C@@H](/C(Cl)=C/O[Si](C)(C)C)N1CCCCC1	195794922	MCWFLXFOWLOKLY-NIANNCQZSA-N	261.869	3.793	50	40	CHGB	
O=C(CCSc1ccc(Cl)cc1)NN=C1CCCC1	20248715	QOYDWPFXYSCYJW-UHFFFAOYSA-N	296.823	3.868	50	40	CHGB	
CCCCCC1=CCC/C1=N/NC(=O)CNc1ccccc1	96703894	ILSYZTWNFKUPHR-JZJYNLBNSA-N	299.418	3.871	50	40	CHGB	
N#C/C(=C\c1ccc(O)cc1)c1nc2ccccc2o1	5101097	CFDDPWMQEGRXQB-FMIVXFBMSA-N	262.268	3.598	50	40	CHGB	
C[C@H](NC(=O)/C(C#N)=C\c1cccc(F)c1)c1ccccc1	6409225	LGICHIRRVQQJRB-ATTDUZETSA-N	294.329	3.610	50	40	CHGB	
CCn1c(C)cc(/C=C(/C#N)C(=O)Nc2ccccc2)c1C	77358247	BEYLCMIXJULRCM-WJDWOHSUSA-N	293.370	3.671	50	40	CHGB	
N=C(N)c1cc(CBr)ccc1-c1ccccc1	199556333	ZKGXJBBQPNRQJC-UHFFFAOYSA-N	289.176	3.533	50	40	CHGB	
CCCCCC/C=N/NC(=O)[C@H]1C[C@@H]1c1ccccc1	97965571	ZOTVXAUIBYLCIN-QSMOJRPFSA-N	272.392	3.863	50	40	CHGB	
C/C(=N/NC(=O)c1ccccc1C)c1ccc(Cl)cc1	12403711	UWEJHIUXMKURJS-PDGQHHTCSA-N	286.762	3.802	50	40	CHGB	
CCCCCCCC[C@@H](Br)C(=O)OC	100515874	BTVBXISZWGMHEN-SNVBAGLBSA-N	265.191	3.674	50	40	CHGB	
Cc1cc2nc(NC(=O)CCCCl)sc2cc1C	20133543	VFQNTZDODUOCMH-UHFFFAOYSA-N	282.796	3.871	50	40	CHGB	
Cc1cc(C)c(NC(=O)[C@H](Br)C(C)C)c(C)c1	249198	SOVUGZMEWAQJGK-GFCCVEGCSA-N	298.224	3.970	50	40	CHGB	
CC(C)CC(=O)N/N=C/c1ccc(Oc2ccccc2)cc1	48500	OWUPMYPPFHSOOY-CPNJWEJPSA-N	296.370	3.975	50	40	CHGB	
N#CC(NC(=O)CCC1CCCCC1)=C(Cl)Cl	96346483	YZSPREPGCANWLO-UHFFFAOYSA-N	275.179	3.633	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1ccc(OCc2ccccc2)cc1	2650119	SWOIBPNEUOSMCR-GFCCVEGCSA-N	289.762	3.831	50	40	CHGB	
Cc1ccc(/C=C(C#N)/C(O)=N/c2ccccc2[N+](=O)[O-])o1	4103940	VJFNIRAEOSEOCV-DHZHZOJOSA-N	297.270	3.691	50	40	CHGB	
O=C(/C=C/c1ccc(Cl)cc1)N/N=C/c1ccccc1	409052765	IBCFIYCFSDLFDD-BUJDNCMTSA-N	284.746	3.504	50	40	CHGB	
CC(C)(CCl)C(=O)c1cc(Br)cs1	307005609	KJTBGHZNPUPXNE-UHFFFAOYSA-N	281.602	3.958	50	40	CHGB	
O=C(CCCCCCl)c1ccc([N+](=O)[O-])cc1	43210715	RUSLWASPLNLWGL-UHFFFAOYSA-N	255.701	3.577	50	40	CHGB	
CC(C)(C)c1ccc(C#CCBr)cc1	95631484	ATKXJTDNBDPFRT-UHFFFAOYSA-N	251.167	3.731	50	40	CHGB	
Cc1ccc(NNC(=O)NNc2ccc(C)c(C)c2)cc1C	34545319	JUQVTTTYUKLVMC-UHFFFAOYSA-N	298.390	3.573	50	40	CHGB	
N#C/C(=C\c1ccc(Cl)cc1Cl)C(=O)N1CCCC1	16437870	ZUMCUCCELSBRDL-YRNVUSSQSA-N	295.169	3.523	50	40	CHGB	
O=C(c1cc(F)ccc1F)[C@@H](Br)CCCl	104569117	BJDPPAZHPPHCIT-QMMMGPOBSA-N	297.526	3.540	50	40	CHGB	in-vitro
C[C@H](Br)c1cccc(Br)c1	57368563	UIQXKUFHSPYYDY-LURJTMIESA-N	263.960	3.905	50	40	CHGB	
O=C(CCl)O[C@@H]1CCCC[C@H]1C1CCCCC1	1614646	UJKCRKNQXLMSQF-QWHCGFSZSA-N	258.789	3.908	50	40	CHGB	
CCCSC1=C(C#N)[C@H](c2sccc2C)CC(=O)N1	2309658	KHYAEYSNPHFZTF-SNVBAGLBSA-N	292.429	3.538	50	40	CHGB	
O=C(N/N=C1/C[C@H]2C=CC[C@H]12)c1ccc(Cl)c(Cl)c1	4150436	BWEMBXIILURQFA-BKXWZNRVSA-N	295.169	3.675	50	40	CHGB	
COc1cccc2c1N(C(=O)CCl)C(C)(C)C[C@@H]2C	223235021	NNEKODANBASPAI-JTQLQIEISA-N	281.783	3.553	50	40	CHGB	
Cc1cc(C)cc(CN(CCCl)CCCl)c1	1698502	OJXWGAKJDCDLQH-UHFFFAOYSA-N	260.208	3.583	50	40	CHGB	
Cc1cc(C(=O)CCl)c(C)n1Cc1cccs1	3886213	CPDDUFJLWYZATK-UHFFFAOYSA-N	267.781	3.636	50	40	CHGB	
CCCCCCCCCC(=O)N/N=C/c1ccc[nH]1	3141331	ORCVDWKOVHXAID-GHRIWEEISA-N	263.385	3.606	50	40	CHGB	
COc1cc(/C=C(\C#N)c2nc3ccccc3o2)ccc1O	5099968	NBUYXGHZLAQHCO-XYOKQWHBSA-N	292.294	3.606	50	40	CHGB	
CC(=O)/C(C#N)=C/c1cc(C)n(Cc2ccccc2)c1C	3166057	XKMQDLABLGTYSR-VCHYOVAHSA-N	278.355	3.649	50	40	CHGB	
c1cc(CCSSCCc2ccncc2)ccn1	13205233	LFNOKCRXVALZIZ-UHFFFAOYSA-N	276.430	3.643	50	40	CHGB	
COc1ccccc1/C=C(\C#N)c1nc(C)cs1	8079398	JZFYLWCYWYYLMD-KPKJPENVSA-N	256.330	3.524	50	40	CHGB	
CS(=O)(=O)SCCCCCCCCCCCCN	44135658	WMWDDDXSZPLVCX-UHFFFAOYSA-N	295.514	3.539	50	40	CHGB	in-vitro
Cc1ccc(N/C=C(\C#N)C(=O)Nc2ccccc2)cc1C	57413867	CJHWFEKNNJBCOJ-NTCAYCPXSA-N	291.354	3.762	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2)c(C)c1	1851289	GTYLGQSEHHLRJR-LFIBNONCSA-N	276.339	3.849	50	40	CHGB	
CCC1CCC(=C(C#N)C(=O)NCc2ccccc2)CC1	17008856	NJSGVVHHVGBKSY-UHFFFAOYSA-N	282.387	3.723	50	40	CHGB	
ClCc1coc(-c2ccc(Br)cc2)n1	20580979	KZSDQYSWKWLFJE-UHFFFAOYSA-N	272.529	3.843	50	40	CHGB	
CCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1O	107762421	NMCPCAVLYXHRFR-LCYFTJDESA-N	283.302	3.994	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2nc(C)cs2)cc1OC	12596260	KLXFGFGWZXSXAM-WUXMJOGZSA-N	286.356	3.533	50	40	CHGB	
CC/C(Cc1ccccc1)=N\NC(=O)c1cccc(C)c1	59488916	SJDZUMFPKZISIH-HTXNQAPBSA-N	280.371	3.734	50	40	CHGB	
CCCCCCNC(=O)c1ccc(CCl)cc1	36963456	QBLSEYFSECQFHK-UHFFFAOYSA-N	253.773	3.736	50	40	CHGB	
O=C1O[C@@H](CCl)CN1c1ccc(Cl)c(Cl)c1	38478240	JYRRABPMIWWXDA-ZETCQYMHSA-N	280.538	3.557	50	40	CHGB	
N#C/C(=C\c1cccc(Cl)c1)C(=O)NCc1ccccc1	4110149	IQWCPFMPOPVYKG-OQLLNIDSSA-N	296.757	3.563	50	40	CHGB	
CCn1cccc1/C=C(/C#N)C(=O)Nc1ccc(C)cc1C	408933159	HYMLMVCVDBLPFO-PTNGSMBKSA-N	293.370	3.671	50	40	CHGB	
O=C(NN(Cc1ccccc1)c1ccccc1)C1CCCC1	8391027	SHGIWWDVYRKCER-UHFFFAOYSA-N	294.398	3.915	50	40	CHGB	
Cc1cc(C)n(C(=O)/C(C#N)=C/c2ccc(C(C)C)cc2)n1	408975326	AHAFNDZEPNLWHM-LICLKQGHSA-N	293.370	3.871	50	40	CHGB	
Cc1ccc(N2CCCCC2)c(NC(=O)[C@H](C)Cl)c1	34776745	JOQBPMIZIFKETL-LBPRGKRZSA-N	280.799	3.551	50	40	CHGB	
CC(C)c1ccc(/C=N\NC(=O)c2ccccc2)cc1	33287667	QLFZUBRIBYCDAI-PDGQHHTCSA-N	266.344	3.574	50	40	CHGB	
CC[C@H](Cl)C(=O)c1cccc(OC(F)(F)F)c1	575358982	KNSZTMPJGCTQSI-VIFPVBQESA-N	266.646	3.785	50	40	CHGB	
CC[C@H](Cl)C(=O)c1ccccc1OC(F)(F)F	575358942	JIQFOTUNMMWMNE-QMMMGPOBSA-N	266.646	3.785	50	40	CHGB	
COc1ccc(N(Cc2cccs2)C(=O)CCl)cc1	3349656	QTAISFZMPYHCFS-UHFFFAOYSA-N	295.791	3.529	50	40	CHGB	
COc1cccc2cc(CCCl)c(Cl)nc12	11985644	YVWKDFNHPUWHNO-UHFFFAOYSA-N	256.132	3.678	50	40	CHGB	
COc1cccc(/C=C(/C#N)c2cccc(C#N)c2)c1OC	33659198	ARCSBNNWTDBFJP-YBEGLDIGSA-N	290.322	3.640	50	40	CHGB	
Cc1nnc(SCCCCCBr)s1	70050271	WTEIZAULBUBBCP-UHFFFAOYSA-N	281.244	3.504	50	40	CHGB	
COc1c(C)cc(C(=O)C(C)(C)CCl)cc1C	575358188	GUNLUSDECLRDLT-UHFFFAOYSA-N	254.757	3.760	50	40	CHGB	
C=CCOc1ccc2ccccc2c1/C=C(\C#N)C(N)=S	12351385	XRDIGYAUKYGRKX-JLHYYAGUSA-N	294.379	3.598	50	40	CHGB	
O=C(Cl)Cc1cccc(-c2nc3ccccc3o2)c1	41127586	GPEWWBXCQWUTOX-UHFFFAOYSA-N	271.703	3.803	50	40	CHGB	
Cc1ccc(NC(=O)N2CCSSCC2)c(C)c1	95982963	RAIZIDZURTYPCJ-UHFFFAOYSA-N	282.434	3.532	50	40	CHGB	
CCCCCCCC(=O)N/N=C/c1ccc(OC)cc1	2676381	WHQZTZUDDXJZQF-GHRIWEEISA-N	276.380	3.506	50	40	CHGB	
Cc1cc(/C=C(\C#N)c2ccccn2)c(C)n1C1CC1	5577918	GURQCKGIZWVWGV-XNTDXEJSSA-N	263.344	3.899	50	40	CHGB	
O=C(Cl)c1cn(-c2ccccc2)nc1-c1ccccc1	6340991	ADIAVEGZGDQOSA-UHFFFAOYSA-N	282.730	3.918	50	40	CHGB	
CCc1cccc(N/C=C(\C#N)C(=O)Nc2ccccc2)c1	57413876	MDMNYIXQSKDYGS-FYWRMAATSA-N	291.354	3.707	50	40	CHGB	
COC(/C=C/Nc1ccc(Cl)c(Cl)c1)=C(C#N)C#N	100331968	YHGKEABGFDZFNN-SNAWJCMRSA-N	294.141	3.867	50	40	CHGB	
CCCCCCCC(=O)N/N=C/[C@H]1C[C@H]2C=C[C@H]1C2	100937104	VUYDLHBJUGQUQY-UCZBNLQXSA-N	262.397	3.661	50	40	CHGB	
COc1cc2c(cc1/C=C(/C#N)c1cccc(F)c1)OCO2	409392755	NMAAUOFISPIDRN-ACAGNQJTSA-N	297.285	3.627	50	40	CHGB	
Cc1ccc(C(C#N)=Cc2ccc3c(c2)OCO3)cc1	1857624248	RNXQHCQDESYTIQ-UHFFFAOYSA-N	263.296	3.788	50	40	CHGB	
O=C(CCl)N[C@H](c1ccccc1)c1ccc(Cl)cc1	3349668	IQUCNXSZNHPPML-OAHLLOKOSA-N	294.181	3.784	50	40	CHGB	
CN(C(=O)CCCl)c1nc(-c2ccc(F)cc2)cs1	4214977	MNJOZXJLHHZREV-UHFFFAOYSA-N	298.770	3.541	50	40	CHGB	
CC/C(=N\NC(=O)c1ccoc1C)c1ccc(Cl)cc1	5385039	FJJFZRVOSPYLGN-SAPNQHFASA-N	290.750	3.786	50	40	CHGB	
O=C(c1ccc(C(=O)C(Cl)Cl)cc1)C(Cl)Cl	68563332	YPBRIRUXJMRLSG-UHFFFAOYSA-N	299.968	3.659	50	40	CHGB	
CCOC(=O)/C(C#N)=C/c1cc(C)n(C2CCCC2)c1C	5573927	GELSCVVCMQMYKS-XNTDXEJSSA-N	286.375	3.690	50	40	CHGB	
Clc1ccc(CCBr)cc1Cl	59059060	NZPXCNCZFYELLC-UHFFFAOYSA-N	253.954	3.931	50	40	CHGB	
CCO[P@@](=O)(CCl)NC12CC3CC(CC(C3)C1)C2	104144932	SMGCLKZZOGJLIU-OMQALJSRSA-N	291.759	3.971	50	40	CHGB	
Cc1ccc(/C=C(/C#N)c2nc3ccc(F)cc3[nH]2)o1	408566485	GVBHXJODWIZUID-POHAHGRESA-N	267.263	3.668	50	40	CHGB	
COc1ccccc1/C=C(/C#N)Cn1cnc2ccccc21	408691664	KTSKBKOTRNQNJA-UVTDQMKNSA-N	289.338	3.652	50	40	CHGB	
C/C(=N\NC(=O)c1c[nH]c2ccccc12)[C@@H]1C[C@H]2CC[C@@H]1C2	5020917	GOOORYDGQVACNL-INZXJBHHSA-N	295.386	3.710	50	40	CHGB	
COc1cc(/C=C/C#N)ccc1OCc1ccc(F)cc1	6170146	YHVYTLBSRHBCOX-NSCUHMNNSA-N	283.302	3.950	50	40	CHGB	
N#C/C(=C/c1ccccc1Cl)C(=O)NCc1ccccc1	12437123	BRCDAHBCWNOHJK-GDNBJRDFSA-N	296.757	3.563	50	40	CHGB	
N#C/C(=C\c1ccc(Cl)cc1)c1nnc2n1CCCCC2	12633064	RCILCNPPPYOXBJ-JLHYYAGUSA-N	298.777	3.722	50	40	CHGB	
Cc1nc(-c2ccccc2)ccc1CBr	82483685	KVBCHGNHKGZXFK-UHFFFAOYSA-N	262.150	3.952	50	40	CHGB	
Cc1ccccc1NC(=O)c1ccc(CCl)cc1	37342883	NHYUUPRMZASMPO-UHFFFAOYSA-N	259.736	3.986	50	40	CHGB	
Cc1cccc(/C=N/NC(=O)[C@H](C)Sc2ccccc2)c1	408777902	LKAHITSSYZMVAQ-QCUKBLKESA-N	298.411	3.626	50	40	CHGB	
C=C[Si](C)(C)O[Si](C)(C=C)O[Si](C)(C)C=C	195763803	OFVIRRZRPPRVFE-UHFFFAOYSA-N	272.569	3.677	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C\c1cccs1	17220810	QSVFXFMDGBBFRQ-NTMALXAHSA-N	271.278	3.879	50	40	CHGB	
S=c1oc(-c2cc3ccccc3o2)nn1CCl	114455	RJPKQAHIANTREZ-UHFFFAOYSA-N	266.709	3.815	50	40	CHGB	biogenic
N#CS[C@H](C#N)Cc1ccc(Cl)c(Cl)c1	2669152	DIKDRGPJGSYEQZ-QMMMGPOBSA-N	257.145	3.642	50	40	CHGB	
Cc1ccccc1-n1c(C)cc(C(=O)CCl)c1C	9239680	QDQJDTSGEOOZQY-UHFFFAOYSA-N	261.752	3.824	50	40	CHGB	
Cc1cc(NC(=O)[C@@H](C)Cl)ccc1N1CCCCC1	59549627	JULMCQZJASKVCK-GFCCVEGCSA-N	280.799	3.551	50	40	CHGB	
CC(C)(C)C1=C(C#N)[C@@H](c2ccc(Cl)cc2)NC(=O)N1	409371540	HCLIMDUWXMMBGN-GFCCVEGCSA-N	289.766	3.518	50	40	CHGB	
CC(C)CC(=O)NN=C1CCC(C(C)(C)C)CC1	4155785	IXPBZVGSZNUZKM-UHFFFAOYSA-N	252.402	3.741	50	40	CHGB	
CC(=O)N/N=C/c1ccc(-c2cc(Cl)cc(Cl)c2)o1	4510566	VYVGALHJAIEZIT-FRKPEAEDSA-N	297.141	3.723	50	40	CHGB	
COC1CCC(/C(C#N)=C\C2CCC(N(C)C)CC2)CC1	1735494	HIKGMKHFSFJFPY-VBKFSLOCSA-N	290.451	3.762	50	40	CHGB	
Cc1ccc(N/C=C(\C#N)c2nc3ccccc3n2C)cc1	15932326	ICEBJEMXNCOHAB-WYMLVPIESA-N	288.354	3.858	50	40	CHGB	
O=C1ON=C(CCl)/C1=C\c1cccc(Cl)c1Cl	34926705	HBJVMBKVQBNILW-QPJJXVBHSA-N	290.533	3.528	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccc(C#N)cc2)cc1	409367821	HLWYHCWJUUVRIG-YBEGLDIGSA-N	260.296	3.631	50	40	CHGB	
CCOC(=O)C=C1CC(O[Si](C)(C)C(C)(C)C)C1	613823752	YLBNTTXHEMCSJW-UHFFFAOYSA-N	270.445	3.660	50	40	CHGB	
O=C(CCCl)Nc1nc2ccc(Cl)cc2s1	2086568	GGPLIRKZIRYPDJ-UHFFFAOYSA-N	275.160	3.517	50	40	CHGB	
O=C(CCCCl)c1cccc(C(F)(F)F)c1	2392904	FOPWQPQBYIJZJY-UHFFFAOYSA-N	250.647	3.907	50	40	CHGB	
O=C(Nc1ccc(Cl)cc1)N(CCCl)CCCl	1690136	CCAUNTKWTCZPTK-UHFFFAOYSA-N	295.597	3.652	50	40	CHGB	
COc1ccc(Cl)cc1C(=O)NN=C1CCCCCC1	5527207	XTZDHWPQJSIPJY-UHFFFAOYSA-N	294.782	3.789	50	40	CHGB	
CC[C@H](Cl)C(=O)c1ccc(Br)cc1C	307178727	JMWYHGOVYCAQOD-JTQLQIEISA-N	275.573	3.958	50	40	CHGB	
O=C(CCl)O[C@@H]1CCCC[C@@H]1C1CCCCC1	1614645	UJKCRKNQXLMSQF-CHWSQXEVSA-N	258.789	3.908	50	40	CHGB	
CCC1CCC(=NNC(=O)c2ccc(Cl)cc2O)CC1	17023643	WYLTZSPHVIKNTR-UHFFFAOYSA-N	294.782	3.732	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1O	409390713	GRILFTPXWPWQHO-QPEQYQDCSA-N	269.275	3.604	50	40	CHGB	
Cc1ccc(/C(C#N)=C/c2ccc(O)c([N+](=O)[O-])c2)cc1	5968116	FCOWEXIPOQSNBL-RIYZIHGNSA-N	280.283	3.673	50	40	CHGB	
O=C(CCCl)Nc1ccc(Cl)c(C(F)(F)F)c1	35569144	CGNPLDVDKIDMPH-UHFFFAOYSA-N	286.080	3.926	50	40	CHGB	
CCOc1c(Cl)cc(Br)cc1C(=O)Cl	57332047	COHCYJDVYARNLT-UHFFFAOYSA-N	297.963	3.880	50	40	CHGB	
Cc1ccsc1/C=C(/C#N)c1ccc(C(=O)O)cc1	408541517	CYXJCDIQHYSLOZ-JYRVWZFOSA-N	269.325	3.819	50	40	CHGB	
CC(=O)Oc1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1	575362120	DVHMBLWWIGQJKM-HNNXBMFYSA-N	288.730	3.775	50	40	CHGB	
CCO[Si](CC[C@H]1CC=CCC1)(OCC)OCC	195853088	AOFBJTGHSYNINY-AWEZNQCLSA-N	272.461	3.781	50	40	CHGB	
Cc1cc(C(=O)CCl)c(C)n1-c1ccc(Cl)cn1	37327292	NUWJEQQILVBKPL-UHFFFAOYSA-N	283.158	3.564	50	40	CHGB	
Cc1ccc(CNC(=O)c2ccc(CCl)cc2)cc1	37342847	AEWFMLWBJLVCJJ-UHFFFAOYSA-N	273.763	3.664	50	40	CHGB	
Cc1ccccc1/C=C(\C#N)C(=O)c1ccc2c(c1)OCO2	44028791	KHYGTJAQJCWOAV-OVCLIPMQSA-N	291.306	3.514	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1cc(N2CCCC2)ccc1Cl	34776690	RZDDHQGYRYIBNB-SECBINFHSA-N	287.190	3.506	50	40	CHGB	
C[C@@H](Br)c1nc2ccccc2cc1C#N	8627747	FKWNELSKMSNGNH-MRVPVSSYSA-N	261.122	3.562	50	40	CHGB	
CC(=O)NC1CCC(/C=C(/C#N)C2CCC(C)CC2)CC1	8642171	VWEYHRQOXPEOSV-BOPFTXTBSA-N	288.435	3.958	50	40	CHGB	
Cc1ccc(-n2nc(C)c(C=C(C#N)C#N)c2C)cc1C	409002861	WXYSCOWUCDDCBM-UHFFFAOYSA-N	276.343	3.537	50	40	CHGB	
CC(C)c1cc(C(=O)N/N=C2\C[C@@H]3CC[C@H]2C3)cs1	20550110	ILCZDEGBCZGSGZ-VGNHOVESSA-N	276.405	3.777	50	40	CHGB	
Cc1ccc([S@](=O)[C@H]2[C@H]3CC[C@@H](C3)[C@H]2Cl)cc1	251255883	DGKCHUVGSCHSNA-UTJDUQROSA-N	268.809	3.509	50	40	CHGB	
C[C@@H](Cl)C(=O)c1cccc(OC(F)(F)C(F)F)c1	575361083	QCDFGXKRXBKRMT-ZCFIWIBFSA-N	284.636	3.733	50	40	CHGB	
CC[C@H](C)/C(C)=N/NC(=O)c1cc2ccccc2cc1O	5753619	OFXIDEJUYRWVIX-MSXRGENMSA-N	284.359	3.697	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2F)c(C)c1	6425057	YTNOSCLKQHMJOL-XNTDXEJSSA-N	294.329	3.988	50	40	CHGB	
N#C/C(=C\c1ccccc1[N+](=O)[O-])c1ccccc1	86608	QKDHOOPDLFPJKV-GXDHUFHOSA-N	250.257	3.659	50	40	CHGB	
C[C@H](NC(=O)/C(C#N)=C/c1ccccc1F)c1ccccc1	1450842	CNTPOGBIOYLICG-XDUBLRSXSA-N	294.329	3.610	50	40	CHGB	
C/C(=N/NC(=O)c1ccco1)C12CC3CC(CC(C3)C1)C2	5479907	SUKHRGABTPGEIG-WQRHYEAKSA-N	286.375	3.602	50	40	CHGB	
N#C/C(=C\c1c(F)cccc1Cl)c1ccccn1	5692719	YXDNKLYCSLUCKG-CSKARUKUSA-N	258.683	3.938	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C/C=C/c1ccccc1[N+](=O)[O-]	6209287	DIBPCSZBQBQEIZ-NRKDHPQSSA-N	284.315	3.673	50	40	CHGB	
C[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/c1ccc(Cl)cc1	17022540	OJELTWDIHHRBQK-QUYNDJIQSA-N	290.794	3.616	50	40	CHGB	
O=C(CCCC[C@H]1CCSS1)Nc1cccnc1	24332525	CEGIIPJEPQZGPR-LBPRGKRZSA-N	282.434	3.734	50	40	CHGB	biogenic
N#C/C(=C/Nc1ccccc1)C(=O)Nc1cccc(Cl)c1	57414086	REIJMGQRYNUPLC-QXMHVHEDSA-N	297.745	3.798	50	40	CHGB	
Cc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)s1	108002118	GTWIYAFGIGLPDA-JYRVWZFOSA-N	269.325	3.819	50	40	CHGB	
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\c1cccn1C	192554086	FMLQLUTUNRDNRH-XFXZXTDPSA-N	299.761	3.533	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@@H]2C)s1	5069532	XFAPKEIVFKTROA-QQOCCKOMSA-N	288.416	3.658	50	40	CHGB	
FC(F)(F)c1ccc(-c2ncc(CCl)[nH]2)cc1	43179087	LEUABOHHWWZLTJ-UHFFFAOYSA-N	260.646	3.834	50	40	CHGB	
C/C(=N\NC(=O)c1cccc2ccccc12)c1ccco1	5382000	BXCZUBAGKJHIJW-LDADJPATSA-N	278.311	3.587	50	40	CHGB	
N#C/C(=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1	581055	LHERNHSFIPILFV-GXDHUFHOSA-N	250.257	3.659	50	40	CHGB	
CCCCC(O)(CCCC)C(=O)NNc1ccccc1C	3064533	NIEOPDGTXAAGLE-UHFFFAOYSA-N	292.423	3.550	50	40	CHGB	
Cc1cccc(/C=C(\C#N)c2nc(O)c3ccccc3n2)c1	3899771	SFMKBEJYUYQMGN-GXDHUFHOSA-N	287.322	3.708	50	40	CHGB	
O=CC1=C(Cl)c2cc(Br)ccc2CC1	34396532	DREBHODUJYGSPS-UHFFFAOYSA-N	271.541	3.544	50	40	CHGB	
Cc1ccc(S[C@H](C)C(=O)NN=C2CCCC2)cc1	409145566	QIDOIDBOKJDIAQ-GFCCVEGCSA-N	276.405	3.522	50	40	CHGB	
CC1=CC[C@@H](/C=N/NC(=O)Cc2ccc(Cl)cc2)CC1	4724680	RUPPAVAYNJYKRS-XWAFYUISSA-N	290.794	3.731	50	40	CHGB	
O=C(N/N=C/C1CCCCC1)c1c(O)ccc2ccccc12	17024016	QIYSFLCLTCUQNB-XDHOZWIPSA-N	296.370	3.841	50	40	CHGB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C\c2ccc(O)cc2)c1	59474940	QENKAIJXQUFFRI-GDNBJRDFSA-N	292.338	3.555	50	40	CHGB	
Cc1cc2oc(=O)cc(CCl)c2cc1Br	85399404	HIVKCOBWDDZZLO-UHFFFAOYSA-N	287.540	3.603	50	40	CHGB	
CC(C)OC(=O)/C(C#N)=C\c1ccc2ccccc2c1	96669564	WNCQWPGOEIEHPP-YBEGLDIGSA-N	265.312	3.698	50	40	CHGB	
Cc1cccc(C)c1NC(=O)NN=C1CCCCC1	236355	KZRRUAKHCDPXLF-UHFFFAOYSA-N	259.353	3.745	50	40	CHGB	
Cc1cc(C)c2c(c1)/C(=N\NC(=O)c1ccoc1C)CCC2	33474992	BLNQQVCVLUYJMP-ZPHPHTNESA-N	296.370	3.675	50	40	CHGB	
N#C/C(=C\c1ccc(O)c(O)c1)c1nc2ccccc2s1	13137294	DGSICBGBJPYOCI-YRNVUSSQSA-N	294.335	3.772	50	40	CHGB	
C/C(=N\NC(=O)NC1CCCCC1)C1CCCCC1	7026816	LXPCMVCSLANIPY-SFQUDFHCSA-N	265.401	3.575	50	40	CHGB	
Cc1ccc(C(=O)/C(C#N)=C\c2ccc3c(c2)OCO3)cc1	5793995	INBFSDQSDWGBOZ-NVNXTCNLSA-N	291.306	3.514	50	40	CHGB	
Cc1ccc(Sc2ncccc2C(=O)Cl)cc1	2170043	PSCMJHVAZWDLBP-UHFFFAOYSA-N	263.749	3.920	50	40	CHGB	
CC(=O)N(c1ccc(F)cc1)c1nc(CCl)cs1	36379765	OVSLGBMBFQUOGJ-UHFFFAOYSA-N	284.743	3.706	50	40	CHGB	in-vitro
N#C/C(=C\c1ccc(Cl)cc1)C(=O)NCc1ccccc1	3570291	ATDVCJFBNWTISS-XNTDXEJSSA-N	296.757	3.563	50	40	CHGB	
O=C(Nc1ccc(F)c(F)c1)c1ccc(CCl)cc1	37342876	RBZHKBIBBFEJHU-UHFFFAOYSA-N	281.689	3.956	50	40	CHGB	
N#Cc1cccc2c1[C@@H]1C=C[C@@H]2[C@H]2[C@H](Cl)[C@H](Cl)[C@H]12	104286153	QYAXVGYQBFVYCK-PCYSDXQQSA-N	276.166	3.770	50	40	CHGB	
O=C(CSCc1ccccc1)NN=C1CCCCCC1	59401571	TVSKEBUEXNHAMW-UHFFFAOYSA-N	290.432	3.746	50	40	CHGB	
O[C@@H](c1ccccc1)P(c1ccccc1)c1ccccc1	68569417	QNOSOLCHALSSJS-LJQANCHMSA-N	292.318	3.810	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1ccc(Br)cc1F	307685210	XTXMPMUDSKEUOL-MRVPVSSYSA-N	279.536	3.788	50	40	CHGB	
CC(C)(C)OC(=O)NN=Cc1ccc(-c2ccccn2)cc1	255004123	PIYYEQIVVRRORO-UHFFFAOYSA-N	297.358	3.607	50	40	CHGB	
N#C/C(=C/c1ccccc1)c1ccccc1[N+](=O)[O-]	1715080	QPOKESDOJWYPOO-RAXLEYEMSA-N	250.257	3.659	50	40	CHGB	
C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/C=C/c1ccccc1	100176955	SRCNOORJTMBYHL-JJSBWIRRSA-N	282.387	3.628	50	40	CHGB	
N#CC(C#N)=C1C=CN(c2ccc(Br)cc2)C=C1	3178951	HIAHYEPZZNZVGE-UHFFFAOYSA-N	298.143	3.640	50	40	CHGB	
CN(C(=O)c1ccc(CCl)cc1)c1ccccc1	37342647	NLYKBQJABURMAS-UHFFFAOYSA-N	259.736	3.702	50	40	CHGB	
Cc1cccc(CCCCI)c1	168006294	KQCAELYBBCOPBE-UHFFFAOYSA-N	274.145	3.753	50	40	CHGB	
N#CSCc1ccc(CSC#N)c(Cl)c1	1606885	SIDWYWZURVSQEU-UHFFFAOYSA-N	254.767	3.769	50	40	CHGB	
O=C(CCl)N1CCc2sccc2[C@@H]1c1cccs1	9256672	ZCRFRMSPOHWZEJ-CYBMUJFWSA-N	297.832	3.523	50	40	CHGB	
COc1ccc([N+](=O)[O-])cc1/C=C(/C#N)c1cccc(F)c1	409393132	PDWSKPDVPQTSHN-QPEQYQDCSA-N	298.273	3.807	50	40	CHGB	
O=C(/C=C/c1ccc(Cl)cc1)N/N=C\c1cccs1	409061978	KWULRDYYKBTFJU-HZTSYULXSA-N	290.775	3.565	50	40	CHGB	
Fc1cc(CCBr)cc(C(F)(F)F)c1	80058149	HGQSVJRFYVCSBO-UHFFFAOYSA-N	271.051	3.782	50	40	CHGB	
O=C(c1ccc2c(c1)OCO2)[C@@H](Cl)c1ccccc1	127026389	JTIBPQBMZCYAAR-AWEZNQCLSA-N	274.703	3.578	50	40	CHGB	
N#C/C(=C/c1ccc(F)cc1)c1cccc([N+](=O)[O-])c1	33648104	YLWBPBCCQUFJNE-JYRVWZFOSA-N	268.247	3.798	50	40	CHGB	
N#C/C(=C/c1ccc(Cl)s1)C(=O)Nc1ccccc1	59116744	HLUYHYXFBAZIJL-NTMALXAHSA-N	288.759	3.947	50	40	CHGB	
Cc1cccc(-c2nnc(SCCCCl)n2C)c1C	228925698	LRKUNJUOEFJIPN-UHFFFAOYSA-N	295.839	3.820	50	40	CHGB	
C/C(=N\NC(=O)Cc1ccc(C)cc1)c1cc(C)ccc1C	409359824	CAJDPYVLIHPFMS-CAPFRKAQSA-N	294.398	3.695	50	40	CHGB	
CC(C)(C)c1ccc(NC(=O)CCl)c(Cl)c1	163002	NXCMYHPONVFLJL-UHFFFAOYSA-N	260.164	3.815	50	40	CHGB	
O=C(CCCl)Nc1cc(C(F)(F)F)ccc1Cl	2027826	XRWPGWGGTVOKSA-UHFFFAOYSA-N	286.080	3.926	50	40	CHGB	
N#CSCC(=O)n1c2ccccc2c2ccccc21	2373192	LHHRVSNTFUKJAI-UHFFFAOYSA-N	266.325	3.649	50	40	CHGB	
N#C/C(=C/c1cc(O)ccc1[N+](=O)[O-])c1ccccc1F	34880375	FWIZKSSKUHGJPA-XFFZJAGNSA-N	284.246	3.504	50	40	CHGB	
COc1cccc2cc(/C=C(\C#N)C(=O)C(C)C)oc12	97152362	XEXBSMPEHIILFF-XYOKQWHBSA-N	269.300	3.573	50	40	CHGB	
CN[C@@H](C)C[C@@]12C[C@@H]3C[C@@H](C[C@@H](C3)C1)[C@@H]2Br	100262077	WARBFBZIVXACJQ-KYTCRMMBSA-N	286.257	3.574	50	40	CHGB	
Cc1cc(C(=O)Cl)cc(C)c1OC(=O)c1ccccc1	218716369	GMAQAQFOXOPMIS-UHFFFAOYSA-N	288.730	3.902	50	40	CHGB	
CCCCCCCC[C@H]1CCC/C1=N\NC(N)=O	102098830	GJRNBQHVMVQQSY-UJUPCEQOSA-N	253.390	3.561	50	40	CHGB	
Cc1ccc([S@@](=O)[C@H]2[C@@H](Cl)[C@H]3CC[C@@H]2C3)cc1	4685934	DGKCHUVGSCHSNA-GZKBPPOVSA-N	268.809	3.509	50	40	CHGB	
COc1ccc2c(Cl)c(C(=O)NN=C(C)C)sc2c1	32578428	MHAJANBBPNKCPQ-UHFFFAOYSA-N	296.779	3.689	50	40	CHGB	
O=C(CCl)Nc1c(Cl)cccc1C(F)(F)F	3289339	AZAAXQFRCZBSER-UHFFFAOYSA-N	272.053	3.536	50	40	CHGB	
CC1=C(C)C[C@@](SC#N)(c2ccccc2)[S@](=O)C1	4114110	AOFBQXARQKLGJS-KSSFIOAISA-N	277.414	3.542	50	40	CHGB	
C/C(=N\NC(=O)c1ccoc1C)c1ccc2c(c1)CCCC2	4150790	DYMKFFRSVFLYCT-XDHOZWIPSA-N	296.370	3.621	50	40	CHGB	
N#C/C(=C/c1ccc(C(=O)O)cc1)c1ccccc1F	33661086	HDCGAXLHAVXPGD-LCYFTJDESA-N	267.259	3.588	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C\c1cn2cc(Cl)ccc2n1	49124365	CQKUQRLJQQJGQJ-POHAHGRESA-N	287.750	3.510	50	40	CHGB	
CC(C)N(C(=O)CCl)[C@H](C)c1cccc(Cl)c1	79421309	AUCLGZGHALBFOA-SNVBAGLBSA-N	274.191	3.877	50	40	CHGB	
CO[C@H]1OO[C@@H](OC)c2ccccc2-c2ccccc21	100038994	OJAUEKPDFNTHFB-IYBDPMFKSA-N	272.300	3.605	50	40	CHGB	
COc1cc(Cl)c(CBr)c(Cl)c1	113314759	KBAGYDQLZMGHMT-UHFFFAOYSA-N	269.953	3.897	50	40	CHGB	
Cc1cccc(-c2nnc(SCCCCl)n2C)c1	228915832	JMVRHJCJYPVACO-UHFFFAOYSA-N	281.812	3.512	50	40	CHGB	
N#CCOc1ccccc1/C=C(\C#N)c1ccccc1	408807349	BWIIHCWIVKJYHS-FOWTUZBSSA-N	260.296	3.653	50	40	CHGB	
Cl[C@H]1c2ccccc2-c2nsnc2[C@@H]1Cl	1737149	ZVJIRFQMSBONAD-JGVFFNPUSA-N	257.145	3.779	50	40	CHGB	
C=CCSC1=C(C#N)[C@H](c2ccc(CC)cc2)CC(=O)N1	4179937	HMNZAYPNYOABQC-AWEZNQCLSA-N	298.411	3.507	50	40	CHGB	
CCOC(=O)C(C#N)=C1c2ccccc2-c2ccccc21	406082	BROYGLVZDTZJAQ-UHFFFAOYSA-N	275.307	3.556	50	40	CHGB	
COc1c(Cl)cc(Cl)cc1/C=C/C(=O)Cl	5660959	XIYSKCJMMPQDKC-NSCUHMNNSA-N	265.523	3.781	50	40	CHGB	
CCOc1ccc(NC(=O)/C(C#N)=C\[C@H]2CC=CCC2)cc1	34911511	ABGMSJUGOCDSPS-UZFBZYOGSA-N	296.370	3.830	50	40	CHGB	
CCCOc1cccc(-c2cnc(CCl)o2)c1	72220112	SYZDGWUMBPAPBQ-UHFFFAOYSA-N	251.713	3.869	50	40	CHGB	
Cc1ccc(NC(=O)CCCCl)c(Br)c1	2027889	KHLUCHDDSFYQQL-UHFFFAOYSA-N	290.588	3.715	50	40	CHGB	
Cc1ccc(S(=O)(=O)/C(C#N)=C\[C@H]2CC=CCC2)cc1	26770240	QIPZZIYIRKUVJV-HNDQUVLASA-N	287.384	3.533	50	40	CHGB	
N#CC(C#N)=Cc1cccc(OCc2ccccc2F)c1	40007478	CLGNWMYNBMBLAI-UHFFFAOYSA-N	278.286	3.835	50	40	CHGB	
C[C@@](F)(CBr)c1ccccc1Cl	199537895	UXONVZHBVAUFAV-SECBINFHSA-N	251.526	3.920	50	40	CHGB	
CC1(C)[C@@H](Br)CSc2nc3ccccc3n21	106637	XNQIWPUQDGHQGR-JTQLQIEISA-N	297.221	3.641	50	40	CHGB	
Cn1c(P(c2ccccc2)C(C)(C)C)nc2ccccc21	50862344	MMJCRLRHFKUUPA-UHFFFAOYSA-N	296.354	3.805	50	40	CHGB	
Cc1cc2sc(NC(=O)[C@H](C)Cl)nc2cc1Cl	20131930	BYVQHGALNHBORK-LURJTMIESA-N	289.187	3.824	50	40	CHGB	
CCCCCCc1ccc(NC(=O)CCl)cc1	5951311	IWYNFERCEXSTDE-UHFFFAOYSA-N	253.773	3.987	50	40	CHGB	
CCCCCCCC(=O)N/N=C/[C@@H]1C[C@H]2C=C[C@H]1C2	100937102	VUYDLHBJUGQUQY-DTPINFRNSA-N	262.397	3.661	50	40	CHGB	
C/C(N)=N\C(SCc1ccccc1)=C(/C#N)C(F)(F)F	13713884	BTVUYJYNKPMMDB-QXMHVHEDSA-N	299.321	3.594	50	40	CHGB	
FC(F)Oc1ccc(Cl)c(CBr)c1	38530037	NLCSHYHRPBCBDK-UHFFFAOYSA-N	271.488	3.836	50	40	CHGB	
O=C(N/N=C\c1ccccc1Cl)c1cc2ccccc2o1	83296166	PGHMJNSYIJOCGC-ZDLGFXPLSA-N	298.729	3.850	50	40	CHGB	
CC(C)(C)[C@H](Br)CCBr	242688248	VLYOBUPVBCEXQX-ZCFIWIBFSA-N	257.997	3.581	50	40	CHGB	
S=C=NCc1cc(Cl)cc(Br)c1	1776010936	IKWKVQQDKPCTCX-UHFFFAOYSA-N	262.559	3.705	50	40	CHGB	
CCCOc1ccc(/C=N/NC(=O)c2ccccc2C)cc1	5469395	HKTPVKXNGNLAMH-CPNJWEJPSA-N	296.370	3.548	50	40	CHGB	
COc1cccc(/C=C(\C#N)c2nc(C)cs2)c1	8079374	KQGPFCNFNZJQQX-WUXMJOGZSA-N	256.330	3.524	50	40	CHGB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)c1ccccc1)C2	100348222	FOWJXEQPTLNNRI-GMLVGJMNSA-N	270.376	3.619	50	40	CHGB	
CC[C@H](Cl)C(=O)c1ccc(N(CC)CC)cc1	575358128	KPCJRHTXORRGQR-ZDUSSCGKSA-N	253.773	3.733	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C/c1ccc(Cl)c([N+](=O)[O-])c1	2582240	CPBYONAMSWENHC-UXBLZVDNSA-N	292.722	3.770	50	40	CHGB	
N#C/C(=C\C=C\c1ccccc1)C(=O)Nc1ccccc1F	6209398	ILBXTLQYDNVZFD-UJHPFZFGSA-N	292.313	3.928	50	40	CHGB	
C/C(=N/NC(=O)c1ccoc1C)c1ccc2ccccc2c1	13942621	DUBHZPHFEVWLJJ-UNOMPAQXSA-N	292.338	3.895	50	40	CHGB	
COc1cccc(NC(=O)/C(C#N)=C/c2cccc(C)c2)c1	16409835	LQPIGGYCFYHBPP-XNTDXEJSSA-N	292.338	3.549	50	40	CHGB	
BrC1[C@H]2C[C@H]3C[C@@H]1C[C@](Br)(C3)C2	100262304	BPJZBMGMBABTDL-GQDYVDLUSA-N	294.030	3.724	50	40	CHGB	
Clc1cc2c(cc1Cl)[C@@H](Cl)N[C@H](Cl)N2	199742875	YUGVIGXQYRRDQJ-JGVFFNPUSA-N	271.962	3.768	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/c2ccc(C)c(C)c2C)cc1	408861446	ANICMFDZRAQYAS-YBFXNURJSA-N	280.371	3.684	50	40	CHGB	
O=C(N/N=C/C1CCCCC1)c1cccc(Cl)c1	4155670	NDXSUUNSIRNQJN-MHWRWJLKSA-N	264.756	3.636	50	40	CHGB	
N#C/C(=C\c1cccnc1)c1nc2ccccc2s1	4247412	LCORXLUUTWAQOO-XYOKQWHBSA-N	263.325	3.755	50	40	CHGB	
C[C@@H]1C/C(=N\NC(=O)c2ccccc2)CC(C)(C)C1	4979222	ZSOAREHTIRHVGC-YVYFARNLSA-N	258.365	3.619	50	40	CHGB	
CCOc1ccc(/C=C(\C#N)C(=O)C(C)(C)C)cc1OC	6949119	GCQNIFXOWWFQIX-UKTHLTGXSA-N	287.359	3.616	50	40	CHGB	
C[C@@H](Cl)C(=O)c1c(F)cc(Br)cc1F	307418141	GMQCVJADEYLTOF-SCSAIBSYSA-N	283.499	3.537	50	40	CHGB	
ClCCN1[C@H](CCl)CC[C@H]1c1ccccc1	1575171	IPKFIGWPLYFVQO-STQMWFEESA-N	258.192	3.670	50	40	CHGB	
C/C(Cc1ccccc1)=N\NC(=O)c1c[nH]c2ccccc12	5893350	KLPFXWWLKUFIIF-DEDYPNTBSA-N	291.354	3.516	50	40	CHGB	
N#CCOc1ccccc1/C=C(/C#N)c1ccc(C#N)cc1	409367557	AFSQIVLVUFRIKG-BOPFTXTBSA-N	285.306	3.525	50	40	CHGB	
O=C(CBr)c1cc(F)c(Cl)cc1Cl	37735151	NKGIJJGWTNSVQB-UHFFFAOYSA-N	285.927	3.710	50	40	CHGB	
O=C(CCl)Nc1cccc(Cl)c1N1CCCCC1	72210128	MBHIVHUKHSOLSJ-UHFFFAOYSA-N	287.190	3.508	50	40	CHGB	
O=C(Oc1ccc([N+](=O)[O-])cc1)O[C@H]1/C=C/CCCCC1	1857775495	XNTGBHHUEQUWSQ-BPJJOFIESA-N	291.303	3.999	50	40	CHGB	
CC1=CC[C@H](/C=N/NC(=O)Cc2ccc(Cl)cc2)CC1	4724679	RUPPAVAYNJYKRS-BGARDKSCSA-N	290.794	3.731	50	40	CHGB	
COc1cc(F)ccc1C(=O)[C@H](Cl)c1ccccc1	575357383	IPKOKKLZWRZWLH-CQSZACIVSA-N	278.710	3.997	50	40	CHGB	
CC1=CC(C)(C)N(C(=O)CCl)c2cc(C)ccc21	4293960	GQJUBLVBZSKFTN-UHFFFAOYSA-N	263.768	3.762	50	40	CHGB	
C[Si](C)(C)OC(O[Si](C)(C)C)C(F)(F)F	627281291	CPANNMATWNKEIE-UHFFFAOYSA-N	260.404	3.578	50	40	CHGB	
N#CC1=CCc2ccccc2N1C(=O)Oc1ccccc1	1611448	YZDZBMZZGDDLSA-UHFFFAOYSA-N	276.295	3.656	50	40	CHGB	
O=C(/C=C/c1ccccc1)N/N=C/c1cccc(Cl)c1	5772113	MMUCXXKXBALGSU-DBJUCQNNSA-N	284.746	3.504	50	40	CHGB	
COc1cc(C(=O)Cl)cc(Cl)c1OC(C)C	72209141	JBILIPBSTAKUAB-UHFFFAOYSA-N	263.120	3.515	50	40	CHGB	
O=C(NN=C1CCCC1)c1ccc(Cl)cc1Cl	112685	RYIQXQWIGPGPMD-UHFFFAOYSA-N	271.147	3.653	50	40	CHGB	
COc1ccccc1NC(=O)/C(C#N)=C\c1sccc1C	2744021	DWXXSQLBYYWACV-XFXZXTDPSA-N	298.367	3.611	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C/c1cc(C(C)(C)C)ccc1O	4599331	HFLWLDKTTNZHNB-LICLKQGHSA-N	292.379	3.548	50	40	CHGB	
CCOc1ccc(/C=C(/C#N)C(=O)C(C)(C)C)cc1	2561485	HPQGAWFRYKLTFL-RAXLEYEMSA-N	257.333	3.607	50	40	CHGB	
CCCC(CCC)=NNC(=O)c1ccc(F)cc1	4964531	DGKVVNACMBNTPM-UHFFFAOYSA-N	250.317	3.512	50	40	CHGB	
O=C(NCc1ccccc1Cl)[C@H](Cl)c1ccccc1	5901857	DQFHIRRXIYQTPA-CQSZACIVSA-N	294.181	3.936	50	40	CHGB	
CC(C)Oc1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1	20132062	YGMXNMJBPIKUIR-MRVPVSSYSA-N	298.795	3.649	50	40	CHGB	
CCOc1ccc2ncc(CBr)cc2c1	72226750	WEZRHSHDKVSNDY-UHFFFAOYSA-N	266.138	3.528	50	40	CHGB	
Clc1cccc2[nH]cc(CCBr)c12	77596361	KZAAPDWUTLMLOE-UHFFFAOYSA-N	258.546	3.759	50	40	CHGB	
C[C@H](Cl)c1nc(Cc2ccc(Cl)cc2)no1	34972899	PAWSADFIBLTCDB-ZETCQYMHSA-N	257.120	3.614	50	40	CHGB	in-vitro
CC(C)c1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1	381288	JIVOMJZETZVMRX-YBFXNURJSA-N	284.334	3.713	50	40	CHGB	
Cc1ccc(O)c(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c1	33319158	IXQYYFUCOAUOLL-ZROIWOOFSA-N	280.283	3.673	50	40	CHGB	
C[C@@H](Br)c1cccc(Br)c1	57368565	UIQXKUFHSPYYDY-ZCFIWIBFSA-N	263.960	3.905	50	40	CHGB	
N#CC(C#N)=C1C(Cl)=C(N2CCCCC2)c2ccccc21	51769	XNGMFRCPRCXVDZ-UHFFFAOYSA-N	295.773	3.894	50	40	CHGB	
O=C(CCl)N(c1ccccc1)C1CCCCC1	163537	WDAVIQBJLVXQGA-UHFFFAOYSA-N	251.757	3.591	50	40	CHGB	in-vitro
CC1(C)[C@@H]2CC[C@@H](C2)[C@]1(C)/N=C1\O[C@H](CCl)CS1	2281653	WOZMOUDIKWPRNW-BSBFFKIXSA-N	287.856	3.928	50	40	CHGB	
O=C(/C=C\c1ccccc1)N/N=C\c1ccccc1Cl	17024572	OXUFKZCQXWZJJP-AJEUYDSOSA-N	284.746	3.504	50	40	CHGB	
O=C(CCOP(=O)(Cl)Cl)OCc1ccccc1	72399696	YZIFKIFHZDTHEZ-UHFFFAOYSA-N	297.074	3.722	50	40	CHGB	in-vitro
N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1ccccc1	75400	MHBAKHXIYJYROG-NTEUORMPSA-N	250.257	3.659	50	40	CHGB	
Cc1ccc(C(=O)Oc2ccc(N=C=S)cc2)cc1	1723108	GATDYRMHVRYQJD-UHFFFAOYSA-N	269.325	3.949	50	40	CHGB	
CCN(C(=O)[C@H](C)Cl)c1cccc2ccccc12	3410603	NOUGICWSFQMDBX-NSHDSACASA-N	261.752	3.820	50	40	CHGB	in-vitro
Cc1ccc(C)n1-c1ccc(C(=O)NN=C2CCCC2)cc1	4866972	PWNQPIYFCSGLBO-UHFFFAOYSA-N	295.386	3.754	50	40	CHGB	
N#CC(C#N)=C(Nc1ccccc1)SCc1ccncc1	6392990	SUIJSJJFIRFQPL-UHFFFAOYSA-N	292.367	3.686	50	40	CHGB	
C[C@H](CCl)OC(=O)Nc1cccc(C(F)(F)F)c1	6443027	GNJZSWVBNAVGMW-SSDOTTSWSA-N	281.661	3.881	50	40	CHGB	
CCO[Si](CCC[Si](C)(C)C)(OCC)OCC	218344816	KWEKKHJYRLQQJO-UHFFFAOYSA-N	278.541	3.763	50	40	CHGB	
CCCCCCOc1ccccc1C(=O)NN=C(C)C	5792422	AGLAULPMNCAZPV-UHFFFAOYSA-N	276.380	3.771	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccccc2Cl)n1	12378226	DRKVFSWDMZEMQV-UKTHLTGXSA-N	297.745	3.589	50	40	CHGB	
CC/C(=N\NC(=O)c1ccccc1)c1ccc(Cl)cc1	17009727	HHZDNSCBQXETQU-OBGWFSINSA-N	286.762	3.884	50	40	CHGB	
CC(C)c1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1	20132043	FNPCFXOCKOMQJW-MRVPVSSYSA-N	282.796	3.986	50	40	CHGB	
CCCC[C@H](Cl)C(=O)Nc1ncc(C(C)(C)C)o1	72220086	PABWRRSVUBARRT-VIFPVBQESA-N	272.776	3.708	50	40	CHGB	
Cn1c(/C(C#N)=C\c2ccccc2F)nc2ccccc21	97437051	ODYNXNYEBBQJRX-RAXLEYEMSA-N	277.302	3.777	50	40	CHGB	
CCCCCCCC[C@@H]1CCC/C1=N\NC(N)=O	102098822	GJRNBQHVMVQQSY-SIOXIVGBSA-N	253.390	3.561	50	40	CHGB	
Cc1cccc(Cl)c1CNC(=O)C(C)(C)CCl	2555995	HLXDNLFHJUCMLQ-UHFFFAOYSA-N	274.191	3.530	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\C=C\c2ccco2)cc1	33642749	OVSQTUCFZONJKR-OQPRQXDWSA-N	278.311	3.690	50	40	CHGB	
Cc1csc(/C(C#N)=C/c2cccc3c2OCCCO3)n1	55038416	LHFRYTQAYPEKFD-MDWZMJQESA-N	298.367	3.677	50	40	CHGB	
CC(C)Oc1ccc(/C=C/C(=O)Cl)cc1Cl	72209099	CJWVPZIYOOLVHN-GQCTYLIASA-N	259.132	3.906	50	40	CHGB	
CC[C@H](Br)CCC(=O)c1ccccc1	95932708	OMNLSWMQCSBZCJ-NSHDSACASA-N	255.155	3.823	50	40	CHGB	
COc1cc2c(cc1/C=C(/C#N)c1ccccc1F)OCO2	6170163	HAZKCOPOOXYAKI-SDQBBNPISA-N	297.285	3.627	50	40	CHGB	
Clc1ccc(CI)cc1Cl	71254614	ADWOWXDEIUANIT-UHFFFAOYSA-N	286.927	3.928	50	40	CHGB	
CCCCCCCCOCCOCCOCCCl	100069838	DGOIWFRSKSKDIC-UHFFFAOYSA-N	280.836	3.636	50	40	CHGB	
Cc1ccc(C2=C(C#N)C(N)=C(C#N)C3=CCC[C@H]32)c(C)c1	42447	ZEPAPKHDWPCMFJ-OAHLLOKOSA-N	287.366	3.667	50	40	CHGB	
CC1CCC(=C(C#N)C(=O)Nc2ccccc2)CC1	127277	XQOXCUWXBONWOF-UHFFFAOYSA-N	254.333	3.655	50	40	CHGB	
O=P(CCl)(OCCCCl)OCCCCl	1713304	TYJYDATWRQQXAO-UHFFFAOYSA-N	283.519	3.667	50	40	CHGB	
N#CC1=C(N)Oc2ccccc2[C@@H]1c1ccc(Cl)cc1	7516550	CLWJESRTXCEBGO-HNNXBMFYSA-N	282.730	3.558	50	40	CHGB	
CCOc1ccc(-c2nc(CCl)cs2)cc1OC	3886899	AVDSCEDUZYFGFQ-UHFFFAOYSA-N	283.780	3.956	50	40	CHGB	
O=C(c1ccc2c(c1)CCO2)[C@@H](Cl)c1ccccc1	127006790	KTXYBCGXTQNEEK-HNNXBMFYSA-N	272.731	3.784	50	40	CHGB	
COC(=O)c1cc(Cl)ccc1C(=O)C(C)(C)CCl	575362005	UGFYQGWFCBRCJX-UHFFFAOYSA-N	289.158	3.574	50	40	CHGB	
O=C(CCCCl)Nc1cccc(C(F)(F)F)c1	2243851	CPTXFTGBNKACLC-UHFFFAOYSA-N	265.662	3.663	50	40	CHGB	
CC[C@H]1CCC/C1=N\NC(=O)c1ccccc1Cl	12404049	ODJDJDYOHAOUOA-CDSOTZFASA-N	264.756	3.636	50	40	CHGB	
Cc1nn(-c2cccc(C(=O)Cl)c2)c(C)c1Cl	62700657	MWFGZCFLPHSZFL-UHFFFAOYSA-N	269.131	3.522	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C\[C@H]3C[C@@H]4C=C[C@@H]3C4)nc2c1	169712847	ZKASZTPBMXNUTO-FASIKYOGSA-N	275.355	3.991	50	40	CHGB	
CC[C@H](C)NC(=O)/C(C#N)=C/c1cccc(Cl)c1Cl	408804079	VMUIBTXRULCDIW-FKVCUQLRSA-N	297.185	3.815	50	40	CHGB	
O=C(NC1CCCCCC1)[C@@H](Cl)c1ccccc1	37390276	ZYGHPOFUCVFROU-AWEZNQCLSA-N	265.784	3.806	50	40	CHGB	
CCCC[C@]12CCCC[C@@H]1CC/C(=N\NC(N)=O)C2	17013630	GZZMUKHLVQNHFE-ICZIFJKLSA-N	265.401	3.561	50	40	CHGB	
C[C@H](Cl)C(=O)c1ccc(Br)cc1Cl	238423206	ZSOQNDSIBVPDCT-YFKPBYRVSA-N	281.964	3.913	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)cc1)c1ccc(C)cc1C	5540401	DTXUZKDPUJESCQ-XDJHFCHBSA-N	280.371	3.766	50	40	CHGB	
[C-]#[N+][C@@H](c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	100045484	QNXPAUZUSGSOOL-MRXNPFEDSA-N	285.368	3.695	50	40	CHGB	
CC1=C(C#N)C(/C=C/c2ccccc2)C(C#N)=C(C)N1	19419665	ZWUJTZKWWLYCPM-CMDGGOBGSA-N	261.328	3.514	50	40	CHGB	
CC(C)(C)C1=C[C@H](Cl)[C@](Cl)(C(C)(C)C)C(=O)C1=O	2271630	LEUWHXYMAWMEJP-LKFCYVNXSA-N	291.218	3.742	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccncc1	4611175	NFIJZJGFBIFONF-DEDYPNTBSA-N	295.386	3.533	50	40	CHGB	
CC(C)=CCCC1=CC[C@H](/C(C)=N\NC(N)=O)CC1	15919597	WHFWQOLTYRCHGU-VMOJBDSFSA-N	263.385	3.504	50	40	CHGB	
O=C(N/N=C\c1cccc(Cl)c1Cl)c1ccccc1	33303422	GFWJHBARCDITEQ-MFOYZWKCSA-N	293.153	3.757	50	40	CHGB	
C[C@@H](NC(=O)/C(C#N)=C\C=C\c1ccco1)c1ccccc1	32561693	YNUSIIWOLGSJEO-UYVBLJGGSA-N	292.338	3.620	50	40	CHGB	
CC(C)C[C@H](Br)CCBr	242548429	LKULIMLHRMGFGO-SSDOTTSWSA-N	257.997	3.581	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c(C)c1	6425077	NCQHGGSTSDXKFC-DHDCSXOGSA-N	294.310	3.976	50	40	CHGB	
ClCCN(CCCl)c1ccc(Br)cc1	1615634	PNYUBOYGGJQKJY-UHFFFAOYSA-N	297.023	3.733	50	40	CHGB	
CCCCCC[C@H](Br)C(=O)OC(C)C	2046218	PDEFTYJGARUGKZ-JTQLQIEISA-N	265.191	3.672	50	40	CHGB	
O=C(N/N=C/C=C/c1ccccc1)[C@@H]1C[C@H]1c1ccccc1	4186766	VVVFAJGBMPGWSB-JSTZMIAHSA-N	290.366	3.606	50	40	CHGB	
C[C@@H]1CCCC/C1=N\NC(=O)c1cc2ccccc2cc1O	6183313	LGPGSOACRQGWIO-OHEASWGXSA-N	296.370	3.841	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C\c1ccc(F)cc1	8653230	PAKACQRRNAIPPQ-LCYFTJDESA-N	283.239	3.956	50	40	CHGB	
Cc1ccsc1/C=C(/C#N)C(=O)Nc1ccccc1	40889228	FZEYRKCOVLRCAQ-XFXZXTDPSA-N	268.341	3.602	50	40	CHGB	
C[P+](c1ccsc1)(c1ccsc1)c1ccsc1	100705841	TYJBXGXFOYEAIN-UHFFFAOYSA-N	295.414	3.795	50	40	CHGB	
Cc1cc(Br)ccc1C(=O)CCCCl	308455066	JMXLDAVNGXCIED-UHFFFAOYSA-N	275.573	3.959	50	40	CHGB	
Cc1ccccc1C(=O)CCCCBr	382675683	PPJKEUQIBRUVOW-UHFFFAOYSA-N	255.155	3.743	50	40	CHGB	
CC[C@@H]1CCC/C1=N\NC(=O)c1ccccc1Cl	12404048	ODJDJDYOHAOUOA-OIRDJALBSA-N	264.756	3.636	50	40	CHGB	
Oc1cccc2c([C@H](O)CCl)cc(-c3ccccc3)nc12	8627698	PUPUSFGIGGKQTB-MRXNPFEDSA-N	299.757	3.880	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C)c1oc(C)cc1C	408721184	LZURLNDSPDHMHR-LIDIKTDJSA-N	288.391	3.563	50	40	CHGB	
N#Cc1cc(C(=O)[C@@H](Cl)c2ccccc2)ccc1F	575361980	XQNHYZKEFCDQRY-AWEZNQCLSA-N	273.694	3.860	50	40	CHGB	
N#C/C(=C/c1cccs1)c1nc(-c2cccs2)no1	48520707	YKAAMBSZQGAPBS-CLFYSBASSA-N	285.353	3.924	50	40	CHGB	
COc1ccc(OC)c(C(=O)[C@@H](Cl)c2ccccc2)c1	211931715	XEFVLQDFIBJOQO-HNNXBMFYSA-N	290.746	3.867	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)cc1)c1ccc(C)s1	482908	CPNKPFCYNCIFGH-FOWTUZBSSA-N	272.373	3.519	50	40	CHGB	
CC[C@H](C)NC(=O)/C(C#N)=C/c1ccc(C(C)(C)C)cc1	408813286	MUJRTHQPISGKLK-JMRXEAOASA-N	284.403	3.806	50	40	CHGB	
N#C/C(=C\c1cccc(F)c1)C(=O)c1ccccc1	5723044	COZZUMCCVCWCMT-NTEUORMPSA-N	251.260	3.616	50	40	CHGB	
FCCOc1ccc(CBr)c(Cl)c1	1776010727	JYRXVICMKUFEQM-UHFFFAOYSA-N	267.525	3.583	50	40	CHGB	
C1=CC(P(c2ccccc2)c2ccccc2)C=C1	100002267	LPKHIAQLJLRBSV-UHFFFAOYSA-N	250.281	3.614	50	40	CHGB	
C[C@@H](NC(=O)/C(C#N)=C\c1ccsc1)c1ccccc1	59133094	PWYFJLJMFOYSSC-CDCQXCROSA-N	282.368	3.532	50	40	CHGB	
CCCOc1cccc(/C=C/C(=O)Cl)c1Cl	72209091	BRFXHNWXCSNFOF-VOTSOKGWSA-N	259.132	3.907	50	40	CHGB	
Cc1ccc(-n2cccc2C=C(C#N)C#N)cc1Cl	783842	MVPUPRLZSIKIDD-UHFFFAOYSA-N	267.719	3.870	50	40	CHGB	
COc1ccc(N/C=C(/C#N)c2ccsc2)cc1	3209975	CUFLQOIXQWKRDM-XFXZXTDPSA-N	256.330	3.733	50	40	CHGB	
C[C@H](NC(=O)CCl)c1ccc(-c2ccccc2)cc1	3394172	MHSGVKKZQICGLV-LBPRGKRZSA-N	273.763	3.770	50	40	CHGB	
N#C/C(=C\c1ccc(F)cc1)C(=O)Nc1ccccc1F	7156482	VAPSYAGJMVSHOM-FMIVXFBMSA-N	284.265	3.510	50	40	CHGB	
O=C(CCCC[C@@H]1CCSS1)Nc1nccs1	25381567	LGPAEHDESLFELA-SECBINFHSA-N	288.463	3.796	50	40	CHGB	
ClC[C@@H](CNCc1ccccc1)c1ccccc1	31628179	KGMNCQZOWFZURG-INIZCTEOSA-N	259.780	3.799	50	40	CHGB	
FC(F)COc1ccc(CBr)cc1Cl	43490423	CJPITLANOXJWFK-UHFFFAOYSA-N	285.515	3.879	50	40	CHGB	
Cc1cc(Br)cc(CBr)c1	84845497	BDSMXYHHKXXZBN-UHFFFAOYSA-N	263.960	3.652	50	40	CHGB	
Cc1ccc(CCCCI)cc1	165054593	LIRUKFKFDZYRAM-UHFFFAOYSA-N	274.145	3.753	50	40	CHGB	
N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1cccc(C#N)c1	408569055	YORJUJUBIQPPDV-CHHVJCJISA-N	275.267	3.531	50	40	CHGB	
COc1cccc2c(Cl)c(CCl)c(C)nc12	1743611	WFKYMEGQZVLRLY-UHFFFAOYSA-N	256.132	3.944	50	40	CHGB	
CCS[C@H]1CC(C#N)=CC[C@H]1Oc1ccccc1	4267653	ALUUMHZWJVNURK-CABCVRRESA-N	259.374	3.799	50	40	CHGB	biogenic
COc1ccc(/C=C(/C#N)c2ccccc2F)cc1O	108000662	HPESKHJFNBYDEM-WQLSENKSSA-N	269.275	3.604	50	40	CHGB	
N#C/C(=C\c1cccc2ccccc12)C(=O)NC1CCCC1	258430	WYRNDSCSOISAIR-FOWTUZBSSA-N	290.366	3.806	50	40	CHGB	
N#CC1(P(=O)(c2ccccc2)c2ccccc2)CCCC1	3315176	FNLYMDZFLWIJQD-UHFFFAOYSA-N	295.322	3.837	50	40	CHGB	
Oc1c(Cl)cc(Cl)cc1CBr	59811996	GNIHGYYYCAZOCF-UHFFFAOYSA-N	255.926	3.594	50	40	CHGB	
Cc1cc(CCl)cnc1N1CCc2ccccc21	72222890	ACUDXLDNWOSCSX-UHFFFAOYSA-N	258.752	3.823	50	40	CHGB	
COc1cccc(N(C(C)=O)c2nc(CCl)cs2)c1	95471953	GTWANHWBAMBGSS-UHFFFAOYSA-N	296.779	3.575	50	40	CHGB	
Cc1ccc(SCCC(=O)NN=C2CCCC2)cc1	409129604	UUSPMAHFLIATIO-UHFFFAOYSA-N	276.405	3.523	50	40	CHGB	
O=C(Nc1ccc2c3c(cccc13)CC2)C(Cl)Cl	1724372	JPEMEMPSDVZKCL-UHFFFAOYSA-N	280.154	3.681	50	40	CHGB	
O=C(CBr)c1cccc(Cl)c1Cl	2576084	ZXHZSXQLCITUHR-UHFFFAOYSA-N	267.937	3.571	50	40	CHGB	
CCOc1ccc(NC(=O)/C(C#N)=C\c2ccc(C)o2)cc1	5653022	ODKVMQVHHYLHHD-RAXLEYEMSA-N	296.326	3.532	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)c2ccc(C)c(Cl)c2)cc1	6029577	QODWTSKVAYPANF-VCHYOVAHSA-N	286.762	3.721	50	40	CHGB	
C/C(=N\NC(=O)c1cccc(C)c1)c1cc(C)ccc1C	408587615	GLXFIVZFOYIWQT-XDJHFCHBSA-N	280.371	3.766	50	40	CHGB	
Cc1[nH]c2ccc(Br)cc2c1C(=O)CCl	530020	UEKKCSKGZHODTR-UHFFFAOYSA-N	286.556	3.660	50	40	CHGB	
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)CCl	3434804	YFVGXFZKXKZDES-UHFFFAOYSA-N	293.794	3.853	50	40	CHGB	
O=C(C(Cl)Cl)n1c2c(c3ccccc31)CCCC2	4524640	RJEBSTBCVXTMNV-UHFFFAOYSA-N	282.170	3.964	50	40	CHGB	
Cc1ccc(C(=O)N/N=C2\CCCC[C@H]2C)c(C)c1	4919502	HLLFRIDZCATCCV-OPGVCCBYSA-N	258.365	3.599	50	40	CHGB	
N#C/C=C/c1ccc(OCc2ccc(F)cc2)cc1	33716165	YSDTVESHMUWRMK-OWOJBTEDSA-N	253.276	3.941	50	40	CHGB	
O=C(CCCCl)c1ccc(Br)c(F)c1	308453387	HZYGZAJRILNQCU-UHFFFAOYSA-N	279.536	3.790	50	40	CHGB	
Cc1ccc(Cl)c(NC(=O)[C@H](C)Cl)c1Cl	19426295	NURIKTZEBIXLAC-LURJTMIESA-N	266.555	3.868	50	40	CHGB	in-vitro
O=C(CCl)Nc1cccc(-c2nc3ccccc3o2)c1	9235597	YKXJCQUVWSWMHQ-UHFFFAOYSA-N	286.718	3.672	50	40	CHGB	
N#C/C(=C/c1cccc(Cl)c1)C(=O)NCc1ccccc1	34828635	IQWCPFMPOPVYKG-DHDCSXOGSA-N	296.757	3.563	50	40	CHGB	
CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)OCC2=O	197345820	GINXPHDRULGHRQ-UHFFFAOYSA-N	264.397	3.646	50	40	CHGB	
CCN(CC)C1=CC2=CC(=C(C#N)C#N)CC[C@@H]2CC1	49537630	SEHCKGOTERBVPZ-CYBMUJFWSA-N	267.376	3.686	50	40	CHGB	
COc1ccc(C(=O)[C@H](Cl)c2ccccc2)c(OC)c1	34551363	VTHUEMCNFVBDSX-OAHLLOKOSA-N	290.746	3.867	50	40	CHGB	
Fc1cc(Br)cc(CCCBr)c1	84193951	PIEJXWFWYNBJHU-UHFFFAOYSA-N	295.977	3.916	50	40	CHGB	
F[C@H](CBr)c1cccc(Br)c1	258569199	OXAWYWGLICRGDV-MRVPVSSYSA-N	281.950	3.855	50	40	CHGB	
BrC/C=C/c1ccc(Br)cc1	86212364	YOZFZNNDFOOJMQ-OWOJBTEDSA-N	275.971	3.857	50	40	CHGB	
O=C(CCCCCCl)Nc1ccc(F)cc1F	2577708	SNIYTLAVFUXTBF-UHFFFAOYSA-N	261.699	3.703	50	40	CHGB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2ccc(F)cc2)c1	16411728	LTFOGCDSZWVOKR-XNTDXEJSSA-N	294.329	3.988	50	40	CHGB	
C/C(=N\NC(=O)c1cccnc1)c1ccc(C(C)(C)C)cc1	5163241	CAIVQRYBWZKXNQ-DEDYPNTBSA-N	295.386	3.533	50	40	CHGB	
Oc1cccc2c([C@@H](O)CCl)cc(-c3ccccc3)nc12	1710487	PUPUSFGIGGKQTB-INIZCTEOSA-N	299.757	3.880	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C\c1c[nH]nc1-c1ccc(F)cc1	17024248	GPYIYJHWZHINJK-WQLSENKSSA-N	297.333	3.738	50	40	CHGB	
COc1ccc(C(=O)/C(C#N)=C\c2ccc(F)c(F)c2)cc1	71800744	QRCHEGDCVOCFGE-JYRVWZFOSA-N	299.276	3.763	50	40	CHGB	
CCOc1ccc(C(=O)NN=C2CCCCCCC2)cc1	370060	WWFHYONPXZPRFX-UHFFFAOYSA-N	288.391	3.915	50	40	CHGB	
N#C/C(=C/c1ccc([N+](=O)[O-])o1)c1nc(C2CC2)cs1	13615796	WNSSSNMBILXXBL-UITAMQMPSA-N	287.300	3.586	50	40	CHGB	
Cc1ccc(C(=O)N/N=C2/CCCc3ccccc32)c(C)c1	33783876	RGJVYZKGRIOBST-ZZEZOPTASA-N	292.382	3.774	50	40	CHGB	
CC1=C(c2ccccc2)C(=O)O[C@H]2C[C@@H](Cl)CC[C@@H]12	4765037	MBRKXOAKUNDRJZ-IHRRRGAJSA-N	276.763	3.793	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccccc2)cc1C	5342569	KRAJRFLUSDTDEW-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
Cc1cc(/C=C(/C#N)c2ccccc2F)c(C)n1C	6280658	MWODZPPLDPKFMS-ZROIWOOFSA-N	254.308	3.845	50	40	CHGB	
Cc1nc2cc(NC=C(C#N)C#N)ccc2n1-c1ccccc1	7319331	YHRIVFDTXLWJCD-UHFFFAOYSA-N	299.337	3.677	50	40	CHGB	
O=C(Cl)/C=C/c1ccc(-c2ccccc2F)o1	8729541	UPGMQJRGOSPZNW-SOFGYWHQSA-N	250.656	3.864	50	40	CHGB	
Cc1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)cc1C	44022541	MDSVSQQLJPHMJN-LFIBNONCSA-N	292.386	3.686	50	40	CHGB	
CCCc1cc(C(=O)N/N=C2\C[C@H]3CC[C@H]2C3)cs1	103331583	XTNHGUXNSDTVNM-XFEKRIIOSA-N	276.405	3.606	50	40	CHGB	
Cc1cc(Cl)cc2sc(NC(=O)[C@H](C)Cl)nc12	20131876	DLHDFVRPBMXWBR-LURJTMIESA-N	289.187	3.824	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)c2ccc(C)cc2Cl)cc1	13842649	KWBRSDITNRKEAO-VCHYOVAHSA-N	286.762	3.721	50	40	CHGB	
FC(F)(F)CCOc1ccc(CBr)cc1	70914248	QVROUQXHPXKYQZ-UHFFFAOYSA-N	283.087	3.913	50	40	CHGB	
CC(C)c1ccc(/C=N/NC(=O)OC(C)(C)C)cc1	6377371	LNYSBBSOMLRQCC-MHWRWJLKSA-N	262.353	3.669	50	40	CHGB	
C[C@H](Cl)C(=O)n1c2c(c3ccccc31)CCCC2	507552	SJXFVNHCKUNGQB-JTQLQIEISA-N	261.752	3.788	50	40	CHGB	
Cc1ccc(C(=O)CCCBr)cc1C	2565085	KJAHFTGHLQRZGA-UHFFFAOYSA-N	255.155	3.661	50	40	CHGB	
COc1ccc(C(=O)/C(C#N)=C\c2cccc(C)c2)cc1	8509713	WDKPHIPRVLZHEN-WJDWOHSUSA-N	277.323	3.794	50	40	CHGB	
CCOC(=O)c1c(CBr)oc2ccccc12	47843767	XTSDPFUKARXKDY-UHFFFAOYSA-N	283.121	3.504	50	40	CHGB	
CC(C)(C)C[C@H](NC(=O)CCl)c1ccc(F)cc1	68583604	MIDZNHGUTAXMPQ-LBPRGKRZSA-N	271.763	3.658	50	40	CHGB	in-vitro
O=C(NC(c1ccccc1)c1ccccc1)C(Cl)Cl	5602454	MZAXZTRSZUYESM-UHFFFAOYSA-N	294.181	3.696	50	40	CHGB	
N#C/C(=C\c1ccccc1F)C(=O)c1ccccc1	5810972	ACSMMSVGMDRPLV-GXDHUFHOSA-N	251.260	3.616	50	40	CHGB	
C[C@H](/C=N\NC(=O)c1ccccc1Cl)c1ccccc1	23411118	OTJPMLNQKAPRFC-OTWJJXBCSA-N	286.762	3.859	50	40	CHGB	
C[C@H]1CCCC/C1=N/NC(=O)c1c(O)ccc2ccccc12	102334550	MPWPJVMZQFVXPB-IBPDABBASA-N	296.370	3.841	50	40	CHGB	
COc1ccc2c(c1)N(C(=O)[C@@H](C)Cl)C(C)(C)C[C@@H]2C	223236651	UMTAAISKUSOGQB-WDEREUQCSA-N	295.810	3.941	50	40	CHGB	
COc1ccc2c(c1)N(C(=O)[C@H](C)Cl)C(C)(C)C[C@@H]2C	223236703	UMTAAISKUSOGQB-QWRGUYRKSA-N	295.810	3.941	50	40	CHGB	
ClCCN[C@H](Cc1ccccc1)c1ccccc1	6580810	HEBXQUSAQWJLBO-MRXNPFEDSA-N	259.780	3.799	50	40	CHGB	
CSc1ccc(/C=C(\C#N)C(=O)C(C)(C)C)cc1	3240862	LIDVHKHICWXBDI-FMIVXFBMSA-N	259.374	3.931	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2nc3ccccc3[nH]2)cc1	3899325	HXEYXRLBHNWGHQ-RAXLEYEMSA-N	275.311	3.636	50	40	CHGB	
CCO[C@@H](C)OC(C)(C)/C(=C/C#N)n1cnc2ccccc21	4893018	IHCJROQOPIBBES-YDRQLGOLSA-N	299.374	3.578	50	40	CHGB	
CCCc1ccc(/C=N/NC(=O)Cc2ccc(C)cc2C)o1	20195376	QNGUOLUKXCIBTC-XDHOZWIPSA-N	298.386	3.542	50	40	CHGB	
N#C/C(=C\c1cccc(O)c1)C(=O)c1c[nH]c2ccccc12	23217987	FRIVDIKJTOQWHH-MDWZMJQESA-N	288.306	3.663	50	40	CHGB	
BrCCCc1cccc(Br)c1	49651101	OUFNRBIRCKUZDO-UHFFFAOYSA-N	277.987	3.777	50	40	CHGB	
CC(C)c1ccc(C(=O)N/N=C/[C@H]2C[C@H]3C=C[C@H]2C3)cc1	100081172	DSGUKYIQVYQZRD-GHHTUKQNSA-N	282.387	3.738	50	40	CHGB	
CC(C)=C(OCCO[Si](C)(C)C)O[Si](C)(C)C	196886617	ZOCHPFUNABVYOQ-UHFFFAOYSA-N	276.525	3.957	50	40	CHGB	
COc1cccc(N(CC2CCCCC2)C(=O)CCl)c1	199757294	ADFBHJRUNRFXQX-UHFFFAOYSA-N	295.810	3.847	50	40	CHGB	
Cc1ccccc1NC(=O)N/N=C\c1ccc(Cl)s1	408965885	JIKBFLSVYNDJDJ-NVNXTCNLSA-N	293.779	3.866	50	40	CHGB	
N#C/C(=C\c1ccc(O)cc1)c1ccc(C(F)(F)F)cn1	12522755	LGYAONGVENONCL-YRNVUSSQSA-N	290.244	3.870	50	40	CHGB	
CC[C@]1(CO)CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082175	HUMDAYUWVMWCAY-INIZCTEOSA-N	278.779	3.865	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1	3066212	CVBXUJHXQAXTNE-RXMQYKEDSA-N	286.080	3.925	50	40	CHGB	
Cc1ccc(C)c(NC(=O)Cc2nc(CCl)cs2)c1	3369515	OMSUYSUJHQGZCE-UHFFFAOYSA-N	294.807	3.680	50	40	CHGB	
COc1ccc(/C=C/C=C(/C#N)C(=O)C(C)(C)C)cc1	5520035	UYLYGFLKGRKDLI-JEZZUBLBSA-N	269.344	3.774	50	40	CHGB	
O=[P@@]1(OCCCl)OCCCOC12CCCCC2	5382504	OKFJTYVIJCALGB-QGZVFWFLSA-N	282.704	3.532	50	40	CHGB	
Cc1ccsc1/C=C(\C#N)C(=O)N[C@H](C)c1ccccc1	1450760	VIGVOTBXSGMPCC-QQFZQELXSA-N	296.395	3.841	50	40	CHGB	
C/C(=N\NC(=O)c1cccc(C)c1)c1ccc(Cl)cc1	13950240	KHIVPYBDAFRNDJ-LDADJPATSA-N	286.762	3.802	50	40	CHGB	
N#CC(C#N)=C1NC(c2ccccc2)=C2CCCCC2=C1C#N	102413661	XZPXVPGPXDLZFY-UHFFFAOYSA-N	298.349	3.696	50	40	CHGB	
CCC/C(=N\NC(=O)c1ccccc1C)c1ccccc1	4393990	CXNHOIMOVHPRAE-HTXNQAPBSA-N	280.371	3.929	50	40	CHGB	
COc1ccc(/C=C\C=C(\C#N)C(=O)C(C)(C)C)cc1	33678840	UYLYGFLKGRKDLI-GXMXSVIJSA-N	269.344	3.774	50	40	CHGB	
O=C(CCCC[C@@H]1CCSS1)Nc1ccccn1	41975346	QGEOEWTWDASAPR-LLVKDONJSA-N	282.434	3.734	50	40	CHGB	biogenic
O=C(N/N=C/C1CCCCC1)c1cc2ccccc2cc1O	5705150	VIGZZRWMVPBPHP-XDHOZWIPSA-N	296.370	3.841	50	40	CHGB	
C[C@H]1Cc2ccccc2N1C(=O)/C(C#N)=C\c1ccccc1	6680950	YIDKCGPEJNJZFQ-VMOJBDSFSA-N	288.350	3.571	50	40	CHGB	
CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CCl	7779437	CQGJQPJILYDHCL-UHFFFAOYSA-N	298.169	3.797	50	40	CHGB	
Clc1cc(Cl)cc(CCBr)c1	82164399	LJLBCAVZAJPFMH-UHFFFAOYSA-N	253.954	3.931	50	40	CHGB	
C[C@@H](Cl)C(=O)NC(c1ccccc1)c1ccccc1	2650184	ILGVBQOLUMYGSZ-GFCCVEGCSA-N	273.763	3.520	50	40	CHGB	
C[C@H]1Sc2ccc(Cl)cc2C(Cl)=C1C=O	165143	DMZWQXPJXXDQLU-ZCFIWIBFSA-N	259.157	3.983	50	40	CHGB	in-vitro
Cc1sc(NC(=O)CCCl)nc1-c1ccccc1	5533260	NNTRPLREAGVZLS-UHFFFAOYSA-N	280.780	3.686	50	40	CHGB	
C/C(=N/NC(=O)c1cc(C)oc1C)c1ccc(Cl)cc1	13689442	GBOVFSNPNJNTQN-YVLHZVERSA-N	290.750	3.704	50	40	CHGB	
COc1ccc2c(c1)N(C(=O)[C@@H](C)Cl)C(C)(C)C=C2C	223235601	YRUWXZHDQXNEBV-LLVKDONJSA-N	293.794	3.851	50	40	CHGB	
O=C(CSc1ccccc1)NN=C1CCCCCCC1	408860405	UVHNFIOFLZBGHF-UHFFFAOYSA-N	290.432	3.995	50	40	CHGB	
Cc1cc(C(=O)N/N=C\c2ccc(C(C)C)cc2)c(C)o1	30702449	VQHJRLYTYPZTAB-ZDLGFXPLSA-N	284.359	3.784	50	40	CHGB	
Cc1ccc(-c2csc(NC(=O)[C@@H](C)Cl)n2)cc1	3268085	TUYKCGYKNFKCRZ-SECBINFHSA-N	280.780	3.684	50	40	CHGB	
C[C@@H](NC(=O)/C(C#N)=C\c1ccc(F)cc1)c1ccccc1	5881313	VBEZXNYWHAALCW-YYTPVVGHSA-N	294.329	3.610	50	40	CHGB	
ClCc1nnc(COc2ccc3ccccc3c2)o1	20135858	PUJVHPAGGIVYCB-UHFFFAOYSA-N	274.707	3.541	50	40	CHGB	
COc1ccc(/C=C(\C#N)C(=O)c2ccsc2)cc1	44028119	KBWKIWZYKGVGHM-MDWZMJQESA-N	269.325	3.547	50	40	CHGB	
CC[C@H](Cl)C(=O)c1cc(C(F)(F)F)ccc1OC	575360835	NGSVREOQTQALKS-VIFPVBQESA-N	280.673	3.914	50	40	CHGB	
Fc1ccc(OCc2nc(CCl)cs2)cc1	4218514	ZPWHNYPDMVGDOC-UHFFFAOYSA-N	257.717	3.600	50	40	CHGB	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2cccs2)C1	12403935	KRBLETPIBLNLFM-UJUPCEQOSA-N	274.389	3.766	50	40	CHGB	
CCCC/C(=N\NC(=O)c1ccoc1C)c1ccccc1	12404006	OBUIAYWLJIYZHF-FBMGVBCBSA-N	284.359	3.912	50	40	CHGB	
CCCOc1ccccc1/C=N/NC(=O)c1cccc(C)c1	59417817	QOUXJRBTPPIWMV-CPNJWEJPSA-N	296.370	3.548	50	40	CHGB	
CC1=CC(C)(C)N(C(=O)CCl)c2c(C)cccc21	223234069	DSLFDZTYELOGFP-UHFFFAOYSA-N	263.768	3.762	50	40	CHGB	
C[C@@]12CC[C@@H]3[C@H](C(C=O)=C4C=CCC[C@@]43C)[C@@H]1CC[C@@H]2O	4933933	FFKFXLVAOGMGIV-UDFCFZJOSA-N	286.415	3.655	50	40	CHGB	
C/C(=N\NC(=O)c1cccs1)c1cc(C)ccc1C	8044601	QHEDBPGTUATAEK-FOWTUZBSSA-N	272.373	3.519	50	40	CHGB	
Nc1ccc(F)cc1SSc1cc(F)ccc1N	45951658	FXPLBZOROWJUBV-UHFFFAOYSA-N	284.356	3.929	50	40	CHGB	
N#C/C(=C/c1cccs1)C(=O)Nc1ccccc1Cl	96663231	ZEQSCNOFFLSFAK-NTMALXAHSA-N	288.759	3.947	50	40	CHGB	
BrCCCc1ccc(CBr)cc1	217757823	MXTFWYFFAFVHKY-UHFFFAOYSA-N	292.014	3.909	50	40	CHGB	
N#C/C(=C\c1cc(Cl)ccc1O)C(=O)Nc1ccccc1	408724737	BIGYCGXXRQCKCI-XYOKQWHBSA-N	298.729	3.591	50	40	CHGB	
ClCCN[C@@H](Cc1ccccc1)c1ccccc1	1665258	HEBXQUSAQWJLBO-INIZCTEOSA-N	259.780	3.799	50	40	CHGB	
C#CCOc1ccc(/C=C(/C#N)c2ccccc2F)cc1	108030209	YTNBUKQRICRANR-QINSGFPZSA-N	277.298	3.902	50	40	CHGB	
O=C(CCl)Nc1ccc2oc(-c3ccccc3)nc2c1	216854163	PKLKFYMHCKXMMD-UHFFFAOYSA-N	286.718	3.672	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1[C@H]2CCCC[C@@]21C)c1ccc(C)cc1	408720961	HMQPIRVBWXHFRA-YVJKQFEWSA-N	284.403	3.662	50	40	CHGB	
O=C(CCl)Oc1cc(Cl)c(Cl)cc1Cl	1586623	HERRLRXZMJPBFQ-UHFFFAOYSA-N	273.930	3.791	50	40	CHGB	
O=C(CCCCl)Nc1nc2ccc(Cl)cc2s1	2086080	PGCPPKCMRBHGNU-UHFFFAOYSA-N	289.187	3.907	50	40	CHGB	
N#C/C(=C/c1cccc(F)c1)C(=O)c1ccccc1	17197870	COZZUMCCVCWCMT-ZROIWOOFSA-N	251.260	3.616	50	40	CHGB	
CC[C@]1(C)Oc2ccccc2C(=O)[C@@]1(Cl)SC#N	19909222	ONKCLOMAAAJFFL-QWHCGFSZSA-N	281.764	3.580	50	40	CHGB	
CC1(C)CC(NCc2ccccc2)=CC(=C(C#N)C#N)C1	3196415	XRMJDHXMTLKGMI-UHFFFAOYSA-N	277.371	3.824	50	40	CHGB	
Cn1ccnc1[C@@H](Cl)c1ccc(Br)cc1	22115167	YCWHNSXRJVXCIP-JTQLQIEISA-N	285.572	3.511	50	40	CHGB	
O=C(NN=C1CCCCCC1)c1ccccc1Cl	5514743	KXOZHUQKTQZTAT-UHFFFAOYSA-N	264.756	3.780	50	40	CHGB	
C/C(=N/NC(=O)c1cccs1)c1ccccc1Cl	232543	AHVXARGCKBFLLG-DHDCSXOGSA-N	278.764	3.556	50	40	CHGB	
Nc1cccc2c1[C@H](Br)c1ccccc1-2	4707612	KSKLUZSWTTXLTH-CYBMUJFWSA-N	260.134	3.734	50	40	CHGB	
CCc1cc(Br)ccc1NC(=O)[C@H](C)Cl	88125397	MBTIIBMMDFZMKK-ZETCQYMHSA-N	290.588	3.577	50	40	CHGB	
C[C@H]1CN(C(=O)CCCCl)Cc2c1oc1ccccc21	2756627	MYWTTWXAWXETTJ-NSHDSACASA-N	291.778	3.898	50	40	CHGB	
O=C(CCl)N1CCc2sccc2[C@H]1c1cccs1	9256671	ZCRFRMSPOHWZEJ-ZDUSSCGKSA-N	297.832	3.523	50	40	CHGB	
O=C(Cl)Cc1ccc(-c2ccc(Cl)cc2)o1	30714780	FQCNLOBMSFWGDW-UHFFFAOYSA-N	255.100	3.908	50	40	CHGB	
N#C/C(=C/c1ccccc1OC(F)F)c1ccccn1	82067517	AZKYOYGBFUTGEI-XFXZXTDPSA-N	272.254	3.747	50	40	CHGB	
ClCCc1c[nH]c2ccc(Br)cc12	96034809	JSCBNLURCYPFNK-UHFFFAOYSA-N	258.546	3.712	50	40	CHGB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C\c2cccc(O)c2)c1	408940903	VOIIVGJTGCEFSE-DHDCSXOGSA-N	292.338	3.555	50	40	CHGB	
O=C(CCl)OCCn1c2ccccc2c2ccccc21	2283871	UBTHTXMDUOJPAX-UHFFFAOYSA-N	287.746	3.577	50	40	CHGB	
CCc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1	5658601	ANZSWTRQTPWIMD-FOWTUZBSSA-N	276.339	3.795	50	40	CHGB	
Cc1cc(C)c2c(c1)CC(C)(C)[C@H](Br)C2=O	15022821	SEYLSTAKPZQBAY-CYBMUJFWSA-N	281.193	3.832	50	40	CHGB	
COC(=O)Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1	196523356	NKXFLJNXVFGEHZ-UHFFFAOYSA-N	280.440	3.786	50	40	CHGB	in-vitro
C[C@@H](/C=C(\C#N)S(=O)(=O)c1ccccc1)c1ccccc1	948213	UAGVRMKHODSSNK-IQGJIOQQSA-N	297.379	3.671	50	40	CHGB	
O=C(Nc1cccc2ccccc12)C(Cl)Cl	1738577	SJVSQQFAACIPOJ-UHFFFAOYSA-N	254.116	3.582	50	40	CHGB	
O=C(Cl)c1cccc(SCC(F)(F)F)c1	98213489	DPNNJYVSXFBKDX-UHFFFAOYSA-N	254.660	3.720	50	40	CHGB	
Cc1ccc(C(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)cc1	4679822	INBFSDQSDWGBOZ-OVCLIPMQSA-N	291.306	3.514	50	40	CHGB	
COc1ccc(C(=O)/C(C#N)=C/c2ccc(C)s2)cc1	13137516	ZGISEKWPBXJKJH-UKTHLTGXSA-N	283.352	3.855	50	40	CHGB	
C[C@@H]1Cc2ccccc2N1C(=O)[C@H](Cl)c1ccccc1	36720032	NNZIZIFAGLDBHA-MLGOLLRUSA-N	285.774	3.944	50	40	CHGB	
COCCCOc1cccc(/C=C(\C#N)c2ccccn2)c1	97272331	IQSRDOMYOUVROG-FOWTUZBSSA-N	294.354	3.561	50	40	CHGB	
COc1cccc2c1N(C(=O)[C@H](C)Cl)C(C)(C)C=C2C	223235806	XLPMTJGSQQRSJQ-NSHDSACASA-N	293.794	3.851	50	40	CHGB	
N#C/C(=C/c1c[nH]c2ccccc12)c1ccc(C(=O)O)cc1	408542763	KZYAGYDOWUWBAU-ZROIWOOFSA-N	288.306	3.930	50	40	CHGB	
N#CC(C#N)=C1C=C(c2ccccc2)Oc2ccccc21	115164	TXSUHQPUMYIQIH-UHFFFAOYSA-N	270.291	3.921	50	40	CHGB	
CCCCC(=O)N/N=C/c1c(Cl)cccc1Cl	5297199	JHQIUVWYCSQWEJ-OVCLIPMQSA-N	273.163	3.634	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1O)c1ccc(C(C)C)cc1	7950549	RDGKJZQNNIPXFC-CPNJWEJPSA-N	296.370	3.670	50	40	CHGB	
N#CC(C#N)=Cc1cccc(OCc2ccc(F)cc2)c1	40007480	NXLDTLKOCJMFDI-UHFFFAOYSA-N	278.286	3.835	50	40	CHGB	
CC(C)CCC[C@@H](C)N(CCCl)CCCl	5962591	OKKVCDLWIIOPHU-GFCCVEGCSA-N	254.245	3.981	50	40	CHGB	
CC/C(O)=C(\C#N)P(=O)(c1ccccc1)c1ccccc1	524524	ACZGJTATEXLLAJ-MSUUIHNZSA-N	297.294	3.704	50	40	CHGB	
Cc1cc(C#N)c(SSc2[nH]c(C)cc2C#N)[nH]1	1238802	PYAIDEWWUFJLLB-UHFFFAOYSA-N	274.374	3.502	50	40	CHGB	
CCCC[C@@H](CC)OC(=O)[C@@H](Br)CC	1586502	ATDNKTCLYZKBFO-ZJUUUORDSA-N	265.191	3.672	50	40	CHGB	
O[C@@H](CBr)c1c(Cl)ccc2ccccc12	1628173	SJMURIMKKQEKHQ-NSHDSACASA-N	285.568	3.922	50	40	CHGB	
O=C(Nc1ccccc1)[C@H](Br)c1ccccc1	1726933	CNSPCFDWKNKOKE-CYBMUJFWSA-N	290.160	3.761	50	40	CHGB	
CC(=O)N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1	7946711	LVWDADGHUVEVMC-FRKPEAEDSA-N	297.141	3.723	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1ccccc1Cc1ccccc1	19803682	SEMYEVBPBWFAGQ-LBPRGKRZSA-N	273.763	3.843	50	40	CHGB	
O=C(CCl)N(Cc1c(Cl)cccc1Cl)C1CC1	79420198	JVCIJNMHHSYUHB-UHFFFAOYSA-N	292.593	3.723	50	40	CHGB	
CN(NC(=O)Nc1cccc(Cl)c1)c1ccccc1	6169358	NSNPPBMJDOAYJL-UHFFFAOYSA-N	275.739	3.513	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@H]2C)cc1	6840266	KOEVFEOGNKVALY-HCIRMPLMSA-N	282.387	3.597	50	40	CHGB	
C/C(=N/NC(=O)c1cc(C)oc1C)c1ccccc1Cl	13940371	YHEKUFKJXNLQHF-YVLHZVERSA-N	290.750	3.704	50	40	CHGB	
CCCCCCCC(=O)N/N=C(\C)c1cccs1	97965611	JPPYSXGYBIWKJI-NTCAYCPXSA-N	266.410	3.949	50	40	CHGB	
CC(C)(C)OC(=O)NCCCC[C@H]1CCSS1	225752285	VEHCDWJJTZORJF-JTQLQIEISA-N	277.455	3.835	50	40	CHGB	
N#C/C(=C\c1ccccc1OC(F)F)c1ccccn1	5128525	AZKYOYGBFUTGEI-FMIVXFBMSA-N	272.254	3.747	50	40	CHGB	
O=C(Oc1cccc(CBr)c1)c1ccccc1	2457972	VJGOZOYBJUTQKK-UHFFFAOYSA-N	291.144	3.801	50	40	CHGB	
C/C(=N\NC(=O)CCc1ccccc1)c1ccc(C)cc1C	4155866	XBSRMNGZYHXELR-CAPFRKAQSA-N	294.398	3.776	50	40	CHGB	
Fc1cccc(P(c2ccccc2)c2ccccc2)c1	79107228	VVTPGMKFNKYMSG-UHFFFAOYSA-N	280.282	3.584	50	40	CHGB	
Cc1cccc(/C=N/NC(=O)c2ccc3ccccc3c2)c1	408761032	GQUMUVPHKNIUNL-DEDYPNTBSA-N	288.350	3.912	50	40	CHGB	
Cc1ccc(/C=C(/C#N)c2ccccc2)cc1[N+](=O)[O-]	409366443	VBSYNYAPORUSBY-DHDCSXOGSA-N	264.284	3.967	50	40	CHGB	
CC(C)(C)N(NC(=O)c1ccccc1)c1ccccc1	4105754	GKWLYXPWEJIVLO-UHFFFAOYSA-N	268.360	3.637	50	40	CHGB	
CSc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2)cc1	6182763	ZRVXXJPPXFVRKK-SDNWHVSQSA-N	294.379	3.954	50	40	CHGB	
Cc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1	6204138	XSOJKLODUHSTSN-DHDCSXOGSA-N	264.284	3.967	50	40	CHGB	
COc1ccc(C(=O)/C(C#N)=C/c2ccccc2C)cc1	7714522	JARIIYODWDEXJA-LFIBNONCSA-N	277.323	3.794	50	40	CHGB	
COc1cccc(C(=O)CCCCCBr)c1	144957463	BNYFFAMZTIWMMQ-UHFFFAOYSA-N	285.181	3.833	50	40	CHGB	
C[C@H](Cl)C(=O)c1cc(Cl)cc(F)c1Cl	307727670	DNCBEGSLHUHSJE-BYPYZUCNSA-N	255.503	3.943	50	40	CHGB	
CCCCCCCCCC(=O)N/N=C\c1ccco1	104164022	ASRJAFUOYGYENZ-SSZFMOIBSA-N	264.369	3.870	50	40	CHGB	
COc1cc2c(cc1OC)C(CCCCl)=NC(C)(C)C2	4860727	RDHPXRVTPHGRAC-UHFFFAOYSA-N	295.810	3.847	50	40	CHGB	
C/C(=N\NC(=O)CCSc1ccccc1)C(C)(C)C	408775002	FBPWOKJARNJBME-FOWTUZBSSA-N	278.421	3.707	50	40	CHGB	
Br[C@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](Br)(C3)C2	255003825	BPJZBMGMBABTDL-PVKPMHLGSA-N	294.030	3.724	50	40	CHGB	
COc1cccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c1	12367623	VKHBWIHPOKXTJG-ZROIWOOFSA-N	280.283	3.668	50	40	CHGB	
Cc1cc(C(=O)NNc2ccccc2C(F)(F)F)c(C)o1	13000535	UWUCKNRCVRQVCR-UHFFFAOYSA-N	298.264	3.672	50	40	CHGB	
FC(F)(F)c1cc(Cl)c2nc(CCl)cn2c1	36221898	JZSWDSSZJDYTKR-UHFFFAOYSA-N	269.053	3.745	50	40	CHGB	
Cc1ccccc1/C=N/NC(=O)c1ccc2ccccc2c1	54883505	MOCLBMIVXOAOMR-DEDYPNTBSA-N	288.350	3.912	50	40	CHGB	
CCc1ccc(/C=N\NC(=O)c2cc3ccccc3o2)cc1	408855130	DSGFOEZGQZQIOB-UNOMPAQXSA-N	292.338	3.759	50	40	CHGB	
Fc1cc(OCC(F)F)cc(F)c1CBr	584593483	RHHGLEKDSWQNGX-UHFFFAOYSA-N	287.050	3.504	50	40	CHGB	
CN(C)[P@](=O)(Nc1ccccc1)C(Cl)Cl	3202975	NFPGBUKGDCHVAO-OAHLLOKOSA-N	267.096	3.614	50	40	CHGB	
CCc1ccc(/C=C(\C#N)c2nnc3n2CCCCC3)cc1	12882347	QQPHKKUXEWPWQJ-FOWTUZBSSA-N	292.386	3.631	50	40	CHGB	
Clc1ccc(Cl)c(OCCBr)c1	4206263	JFOWYGCPBNNSHQ-UHFFFAOYSA-N	269.953	3.767	50	40	CHGB	
C/C(=N\NC(=O)[C@@H](C)Sc1ccccc1)C(C)(C)C	4117828	PGPAYCBBADOHNO-VFJWTBQQSA-N	278.421	3.705	50	40	CHGB	
CCOC(=O)[C@@H](Cl)Cc1cccc2ccccc12	41893	KDCQBJDAYJSAEL-AWEZNQCLSA-N	262.736	3.553	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)C1CC1	4595430	KZPJLIFDUYRXII-CPNJWEJPSA-N	278.355	3.869	50	40	CHGB	
C/C(=N\NC(=O)Cc1ccc(C)c(C)c1)c1ccc(C)cc1	6631883	NVDZDINLZZLKRQ-CAPFRKAQSA-N	294.398	3.695	50	40	CHGB	
CC[C@H](C)Oc1ccccc1/C=N/NC(=O)c1ccccc1	408604557	VISKXORKOKXOMN-ITRAFESCSA-N	296.370	3.628	50	40	CHGB	
CN(NC(=O)OC(C)(C)C)c1ccc(-c2ccccn2)cc1	1569965782	SEGBAYBKRRPZMW-UHFFFAOYSA-N	299.374	3.625	50	40	CHGB	
C[C@H](/C=C(\C#N)S(=O)(=O)c1ccccc1)c1ccccc1	948215	UAGVRMKHODSSNK-RFRKOGIWSA-N	297.379	3.671	50	40	CHGB	
N#C/C(=C(/S)Nc1ccccc1)c1nc2ccccc2[nH]1	13223189	QLJWSMDBBXHJIC-VBKFSLOCSA-N	292.367	3.797	50	40	CHGB	
O=C/C=C(/c1ccccc1)n1c(=S)[nH]c2ccccc21	16450692	YEIZHMVQEUBEGB-UVTDQMKNSA-N	280.352	3.787	50	40	CHGB	
O=C(NC[C@H]1C[C@@H]2CC[C@@H]1C2)[C@H](Cl)c1ccccc1	100986354	STHHGXBIOQJCIL-NMFUWQPSSA-N	277.795	3.519	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)o1)c1cccc2ccccc12	409166490	GILORSJSIJJQRR-CPNJWEJPSA-N	292.338	3.895	50	40	CHGB	
Cc1cc2sc(NC(=O)[C@@H](C)Cl)nc2cc1Cl	20131926	BYVQHGALNHBORK-ZCFIWIBFSA-N	289.187	3.824	50	40	CHGB	
CC(C)c1cc(C(=O)N/N=C2\C[C@@H]3C=CC[C@@H]23)cs1	17007340	FSRQMSHCEYVDGL-ZVGDNJQFSA-N	274.389	3.553	50	40	CHGB	
O=C(CCl)Nc1ccc(Cl)cc1C(F)(F)F	3270978	RPDZCNJWMLIHFL-UHFFFAOYSA-N	272.053	3.536	50	40	CHGB	
CCCC/C(=N\NC(=O)c1ccccc1O)c1ccccc1	12403666	OCJAPPRPSCAPAR-KNTRCKAVSA-N	296.370	3.717	50	40	CHGB	
Cn1cccc1/C=C(/C#N)c1cccc(Br)c1	34881908	VEAOMLPBHIXSNL-XFXZXTDPSA-N	287.160	3.852	50	40	CHGB	
N#CC(C#N)=Cc1cc2ccccc2nc1N1CCCCC1	20230546	WICCROUGNIICAE-UHFFFAOYSA-N	288.354	3.656	50	40	CHGB	
Cc1ccc(C[C@](C)(SC#N)C(=O)OCC(C)C)cc1	2291014	JBKQDHBWZZFOEF-INIZCTEOSA-N	291.416	3.710	50	40	CHGB	
Cc1ccc(/C=C(\C#N)c2nc3ccccc3n2C)cc1	4339115	JLBOEBPEGXRDCW-RVDMUPIBSA-N	273.339	3.946	50	40	CHGB	
CC(=O)ON=C1C=CC(=C(C#N)c2ccc(Cl)cc2)C=C1	5664387	KCFMYCCDHQDVML-UHFFFAOYSA-N	298.729	3.662	50	40	CHGB	
CC1CCC(=NNC(=O)c2cc3ccccc3cc2O)CC1	59349	NCQIRWGWFNZLNR-UHFFFAOYSA-N	296.370	3.841	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C1\Nc2ccc(Cl)cc2N1	2534726	BJJOAGUVWHLESX-UKTHLTGXSA-N	275.739	3.528	50	40	CHGB	
Cc1cccc(C)c1NC(=O)/C(C#N)=C\c1ccsc1	6412890	UNVVFLWIULZOAR-ZSOIEALJSA-N	282.368	3.911	50	40	CHGB	
ClC(Cl)[C@H](Cl)C(Cl)(Cl)Cl	1683466	ARPHZKDALCEJAD-SFOWXEAESA-N	250.767	3.768	50	40	CHGB	
C/C(=N\NC(=O)c1cccc(Cl)c1)c1ccc(C)s1	5618536	QHQXWOGFMCFQLP-MHWRWJLKSA-N	292.791	3.864	50	40	CHGB	
C/C(=N\NC(N)=O)C1CCCCCCCCCCC1	4889342	LZSWHNRHFCCWSX-GHRIWEEISA-N	267.417	3.952	50	40	CHGB	
CC[C@@H](C)Oc1ccccc1/C=N/NC(=O)c1ccccc1	408604560	VISKXORKOKXOMN-NFECSFHCSA-N	296.370	3.628	50	40	CHGB	
FC(F)COc1ccc(CBr)c(Cl)c1	1776010718	FPGXKZVDWMUTDA-UHFFFAOYSA-N	285.515	3.879	50	40	CHGB	
Cc1cc(C(=O)[C@@H](C)Cl)c(C)n1Cc1ccco1	3887680	TXCCTMSFNZSVOX-SNVBAGLBSA-N	265.740	3.556	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C\[C@@H]3C[C@H]4C=C[C@@H]3C4)nc2c1	169712848	ZKASZTPBMXNUTO-CWVNJBLCSA-N	275.355	3.991	50	40	CHGB	
C[C@@H]1CC(C)(C)N(C)c2ccc(C=C(C#N)C#N)cc21	113773448	BKYMVYBOYMMIBT-GFCCVEGCSA-N	265.360	3.839	50	40	CHGB	
ClCc1cc(-c2ccc(Br)cc2)n[nH]1	84122173	OAHJDUPXUJFNLB-UHFFFAOYSA-N	271.545	3.578	50	40	CHGB	
Cc1ccc(S[C@H](C)C(=O)NN=C2CCCCC2)cc1	409122237	ZIPLYKNVXPHQBG-CYBMUJFWSA-N	290.432	3.912	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@@H]2CCCC[C@@H]2C)s1	5069528	XFAPKEIVFKTROA-JZQZCQBLSA-N	288.416	3.658	50	40	CHGB	
CC(C)/C(=N\NC(=O)c1cccs1)c1ccccc1	5383981	HKJWPXYWQHTFKX-JQIJEIRASA-N	272.373	3.538	50	40	CHGB	
Cc1cc(CBr)cc(C(C)(C)C#N)c1	77284942	QTVAXNLZYOIFER-UHFFFAOYSA-N	252.155	3.691	50	40	CHGB	in-vitro
COC1=C/C(=C(/C#N)c2ccc(Cl)cc2)C=C/C1=N/O	104257801	OXAAYZHIANGJNS-NRLBWGGFSA-N	286.718	3.547	50	40	CHGB	
CCCCOc1c(F)c(F)c(C(=O)Cl)c(F)c1F	7261778	JQQJLOWNILKJET-UHFFFAOYSA-N	284.636	3.801	50	40	CHGB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)NC1CCCCC1)C2	35224555	WTOPAVXMZDSENX-WQUXGXPASA-N	291.439	3.821	50	40	CHGB	
CC[C@H](Cl)C(=O)c1ccc(Br)s1	306944232	XGAVYIFXWPAUPB-YFKPBYRVSA-N	267.575	3.711	50	40	CHGB	
CC(C)(C)C1=C(C#N)[C@H](c2ccc(Cl)cc2)NC(=O)N1	409371544	HCLIMDUWXMMBGN-LBPRGKRZSA-N	289.766	3.518	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C1/C[C@H]2CC[C@@]1(C)C2(C)C	101447513	XVMNNVQZLRQYIP-YGOLYQELSA-N	266.385	3.713	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1ccccc1Cc1ccccc1	19803681	SEMYEVBPBWFAGQ-GFCCVEGCSA-N	273.763	3.843	50	40	CHGB	
Cc1ccc(-c2noc(/C(C#N)=C\c3ccco3)n2)cc1	96669748	QNDYURJGCJFGSJ-LCYFTJDESA-N	277.283	3.702	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C\c1ccc(-c2ccccn2)cc1	71609727	PIYYEQIVVRRORO-UNOMPAQXSA-N	297.358	3.607	50	40	CHGB	
CC/C(=N/NC(=O)Nc1ccccc1)c1ccccc1	294504	SOZKWXUUJPBYEB-SDXDJHTJSA-N	267.332	3.622	50	40	CHGB	
C/C(=N\NC(=O)NC1CCCCC1)c1ccccc1Cl	5504459	LEFZVYQRZXXBNR-WOJGMQOQSA-N	293.798	3.696	50	40	CHGB	
CC(C)(CCl)C(=O)c1ccccc1OC(F)F	575360856	NPCTYKIAPNUKPG-UHFFFAOYSA-N	262.683	3.736	50	40	CHGB	
C[C@@]12CC3CC([C@H](Cl)C(=O)O)(C1)C[C@@](C)(C3)C2	100811990	RDDHNHANEPIBIO-XFTCFDCFSA-N	256.773	3.675	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2cccc(C#N)c2)cc1OC	98086496	FAMUQZMVXMKEEX-PXNMLYILSA-N	290.322	3.640	50	40	CHGB	
CCOC(=O)/C(C#N)=C\c1ccc(-c2ccccc2F)o1	212738647	SPTSWRSOJDNRNA-LUAWRHEFSA-N	285.274	3.556	50	40	CHGB	
Cc1cc(C(=O)CCl)c(C)n1CCc1ccc(F)cc1	3326494	HNAVZTPPCSBHJP-UHFFFAOYSA-N	293.769	3.908	50	40	CHGB	
CC[C@@H](C)Cc1c(C)sc2nc(CCl)[nH]c(=O)c12	3311515	FGTXBJHANYVYLW-SSDOTTSWSA-N	284.812	3.620	50	40	CHGB	
C[C@H]1C/C(=N\NC(=O)c2cccs2)CC(C)(C)C1	13140047	QLWRQWMJVNVGOM-MKNMWBPTSA-N	264.394	3.680	50	40	CHGB	
CCCCCCNC(=O)/C(C#N)=C\c1c[nH]c2ccccc12	5792333	YULBOIPHDNDQHN-KAMYIIQDSA-N	295.386	3.771	50	40	CHGB	
C/C(=N\NC(=O)c1ccco1)c1cc(Cl)ccc1Cl	17024192	VAACLOOJUBYKRN-LZYBPNLTSA-N	297.141	3.740	50	40	CHGB	
Cc1ccc(-c2csc3nc(CCl)[nH]c(=O)c23)cc1	3317416	RHWNMIOPTSUARP-UHFFFAOYSA-N	290.775	3.699	50	40	CHGB	
COc1ccc(/N=N/N(C(C)=O)c2ccccc2)cc1	100405416	YYTQRGQUMLSPAX-WUKNDPDISA-N	269.304	3.747	50	40	CHGB	
O=C(CCl)N1CCC[C@@H]1c1ccc(Cl)c(Cl)c1	37654189	IFFSOGMHTKKPDC-LLVKDONJSA-N	292.593	3.896	50	40	CHGB	
COc1cccc2c1N(C(=O)[C@@H](C)Cl)C(C)(C)C[C@H]2C	223236998	RRSMNSSOUKBNRG-GHMZBOCLSA-N	295.810	3.941	50	40	CHGB	
Fc1c(F)c(F)c(C(Cl)Cl)c(F)c1F	103532364	NUQVDXRFRFBTSS-UHFFFAOYSA-N	250.981	3.858	50	40	CHGB	
CC(C)c1cc(C(=O)N/N=C2/C[C@H]3CC[C@@H]2C3)cs1	17007644	ILCZDEGBCZGSGZ-PVKAUPSBSA-N	276.405	3.777	50	40	CHGB	
N#Cc1cc(C(=O)[C@H](Cl)c2ccccc2)ccc1F	575361981	XQNHYZKEFCDQRY-CQSZACIVSA-N	273.694	3.860	50	40	CHGB	
CCCCCCCCNC(=O)/C(C#N)=C/c1ccc(C)o1	103010277	KZJSKWYBISDRFE-NTCAYCPXSA-N	288.391	3.972	50	40	CHGB	
CC(C)c1cc(C(=O)N/N=C2\C[C@H]3CC[C@H]2C3)cs1	101965486	ILCZDEGBCZGSGZ-LYQCPJKTSA-N	276.405	3.777	50	40	CHGB	
CC(C)c1ccc(/C=C(\C#N)C(=O)NC2CCCC2)cc1	13898362	KAMYQYHFFTYEKI-LFIBNONCSA-N	282.387	3.776	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1C	408541251	FOWXDNRAGCMWRT-YBEGLDIGSA-N	293.322	3.766	50	40	CHGB	
O=C(N=C=S)c1cccc2c(Br)cccc12	70461505	BMQMIAKSRBNSTQ-UHFFFAOYSA-N	292.157	3.845	50	40	CHGB	
O=C(N/N=C/c1ccccc1Cl)c1ccc(Cl)cc1	28165	OMGOEHLEQIYXNV-RQZCQDPDSA-N	293.153	3.757	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1ccccc1-c1ccccc1	3319087	ZLPYSTJIWAFJDP-LLVKDONJSA-N	259.736	3.919	50	40	CHGB	
C=CCOc1ccccc1/C=C(\C#N)c1ccccn1	7155352	DJMGQVIURUEGEM-NTCAYCPXSA-N	262.312	3.711	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1cc(Cl)ccc1N1CCCC1	34776801	SFEWJBLUXGWJOW-VIFPVBQESA-N	287.190	3.506	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)c(C)c1)[C@@H]1C[C@H]2CC[C@H]1C2	105395509	PTYDKAIWJIFAJF-ACUAQMNVSA-N	284.403	3.845	50	40	CHGB	
Cc1ccc([N+](=O)[O-])cc1-c1ccc(C=C(C#N)C#N)o1	306769	ZBPWOQBRYAJNGC-UHFFFAOYSA-N	279.255	3.594	50	40	CHGB	
CC(C)c1ccc([C@@H]2NC(=O)NC(C(C)(C)C)=C2C#N)cc1	409368749	KSQCVDBRNHLDPX-HNNXBMFYSA-N	297.402	3.988	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)o1	173412	RISXJWSXQIVBKH-YRNVUSSQSA-N	286.718	3.787	50	40	CHGB	
CC/C(C)=N\NC(=O)c1ccc(Cl)cc1Cl	33330426	VOUIOQCSXDFPRD-AUWJEWJLSA-N	259.136	3.509	50	40	CHGB	
COc1ccc(C)cc1C(=O)CCCCBr	382672833	DAGFQXHSZGLNEK-UHFFFAOYSA-N	285.181	3.752	50	40	CHGB	
CC(C)(C)[Si](C)(C)OCc1ccc(C(N)=S)cc1	585090177	DNLBCZBLYCSGHM-UHFFFAOYSA-N	281.497	3.843	50	40	CHGB	
CC(C)C(=O)N/N=C/c1ccc(N(C)c2ccccc2)cc1	59367084	MQFSMMOONPXUEP-CPNJWEJPSA-N	295.386	3.561	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1ccc(Br)s1	306944231	XGAVYIFXWPAUPB-RXMQYKEDSA-N	267.575	3.711	50	40	CHGB	
CN(C)c1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1	408544479	WKBKBKTWMRQGLJ-WJDWOHSUSA-N	292.338	3.515	50	40	CHGB	
CCCC[P@](=O)(CCl)c1cccc([N+](=O)[O-])c1	5793191	SGNUNFZZFYIYFY-KRWDZBQOSA-N	275.672	3.580	50	40	CHGB	
O=C(Nc1cccc(F)c1)[C@@H](Cl)c1ccccc1	3159405	PCKQBTKTJFRVDJ-ZDUSSCGKSA-N	263.699	3.744	50	40	CHGB	
N#CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)CCC1	84374363	CEXGMAGMPCJUEO-UHFFFAOYSA-N	280.249	3.648	50	40	CHGB	
CCCCCCCC/C(=N\NC(N)=O)c1ccccc1	104097525	XVFNKHPLXPVLBC-OBGWFSINSA-N	275.396	3.810	50	40	CHGB	
CCOC(=O)N/N=C/c1ccc(-c2ccccc2Cl)o1	14009647	YTYTXZXDXUIIDI-CXUHLZMHSA-N	292.722	3.680	50	40	CHGB	
N#C/C(=C/c1ccc([N+](=O)[O-])cc1)c1cccc(C#N)c1	408566206	FEVAGGKEHCTREF-NVNXTCNLSA-N	275.267	3.531	50	40	CHGB	
CCCCC(=O)N/N=C\c1ccc(Cl)c(Cl)c1	31671970	BFYLKNFZTVIYBH-NVNXTCNLSA-N	273.163	3.634	50	40	CHGB	
CN1C(c2ccccc2)=C(C=O)Sc2ccccc21	96306254	GBGZVJKSKSTTCF-UHFFFAOYSA-N	267.353	3.796	50	40	CHGB	
O=C(N/N=C/C1CCCCC1)c1ccccc1-n1cccc1	6367781	KYBQBKODYXSFSA-XMHGGMMESA-N	295.386	3.773	50	40	CHGB	
ClCc1nc(Cl)c2c3c(sc2n1)CCCC3	3286657	JDLGNDFPKYNLCY-UHFFFAOYSA-N	273.188	3.962	50	40	CHGB	
N#C/C(=C\c1cc(Cl)c2c(c1)OCCO2)c1ccccn1	8054350	HODKJQMUAQPIPY-KPKJPENVSA-N	298.729	3.570	50	40	CHGB	
O=C(CCCCBr)c1cc(F)cc(F)c1	382677792	ZSMKEEVVQMMZKM-UHFFFAOYSA-N	277.108	3.713	50	40	CHGB	
Cc1cc(OCc2noc(CCl)n2)cc(C)c1Cl	166069	ZXEJDCREXXOYLY-UHFFFAOYSA-N	287.146	3.658	50	40	CHGB	
N#C/C(=C\C=C\c1ccccc1[N+](=O)[O-])c1ccccn1	3524749	BRRARZGMKNFVIK-OSICMAOHSA-N	277.283	3.610	50	40	CHGB	
Cc1ccc(C(=O)NN=C(C(C)C)C(C)C)cc1C	4503701	GCVZYNCKAVSCDZ-UHFFFAOYSA-N	260.381	3.701	50	40	CHGB	
N#CC(C(=O)/C=C/c1ccccc1)=C1Nc2ccccc2N1	5626323	MAIDORGBMKMAMR-ZHACJKMWSA-N	287.322	3.542	50	40	CHGB	
C[C@@H](CBr)Oc1cccc(Br)c1	41483827	HQZPPEBUHPXWHO-ZETCQYMHSA-N	293.986	3.611	50	40	CHGB	
Fc1ccc(C(F)(F)F)c(CCBr)c1	199552995	VJYHOENGCHRKDU-UHFFFAOYSA-N	271.051	3.782	50	40	CHGB	
COC(=O)c1cccc2cc(CBr)ccc12	90513511	VFMCBEGTIHRAED-UHFFFAOYSA-N	279.133	3.521	50	40	CHGB	
N#C/C(=C\c1ccccc1Cl)C(=O)NC1CCCCC1	1450770	XZHYEVVBKUZGFW-JLHYYAGUSA-N	288.778	3.696	50	40	CHGB	
C[C@H]1C[C@H]1c1ccc(/C=C(\C#N)c2ccccn2)o1	8117296	AMGFLMVBRFCRQZ-SBNHVRHQSA-N	250.301	3.862	50	40	CHGB	
C/C(=N\NC(=O)[C@@H](C)SCc1ccccc1)C(C)(C)C	408719307	BMSCVSDISWQOMP-CDWYDPPVSA-N	292.448	3.847	50	40	CHGB	
CCOc1cc(C)c(C=C(C#N)C#N)cc1C(C)C	408859026	VKJOAOJJCIRMHD-UHFFFAOYSA-N	254.333	3.948	50	40	CHGB	
CC(C)c1cccc(N(CC2CC2)C(=O)CCl)c1	199758073	VCSCWIWIXJXTBW-UHFFFAOYSA-N	265.784	3.792	50	40	CHGB	
COc1cccc2c1N(C(=O)[C@@H](C)Cl)C(C)(C)C[C@@H]2C	223236894	RRSMNSSOUKBNRG-WDEREUQCSA-N	295.810	3.941	50	40	CHGB	
CCOC(=O)c1ccc(C(=O)[C@@H](Cl)c2ccccc2)o1	575361741	BTKNXRRXGVXWAN-ZDUSSCGKSA-N	292.718	3.619	50	40	CHGB	
N#Cc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1F	575361831	MFQBTOHGFBNBOM-AWEZNQCLSA-N	273.694	3.860	50	40	CHGB	
O=C(O)[C@@H](Cl)Cc1ccc(C(F)(F)F)cc1Cl	165762	VHOLGURUOOMPRW-QMMMGPOBSA-N	287.064	3.593	50	40	CHGB	
COc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)c1	15012265	XBETYBKGYSMCQT-PTNGSMBKSA-N	292.338	3.549	50	40	CHGB	
Clc1nccc2cc(CBr)ccc12	137573905	ITKOVCLQPAECAG-UHFFFAOYSA-N	256.530	3.783	50	40	CHGB	
Brc1cccc([C@H]2C[C@@H]2Br)c1	252493608	NDUYKALWNBEPOW-BDAKNGLRSA-N	275.971	3.700	50	40	CHGB	
C/C(=N\NC(=O)CSc1ccc(C)cc1)C(C)(C)C	408773007	OXVCMILPBGMIRL-FOWTUZBSSA-N	278.421	3.625	50	40	CHGB	
Cc1cccc(C)c1N/C=C(\C#N)C(=O)Nc1ccccc1	57413902	FGVXHVFXLKVDFJ-NTCAYCPXSA-N	291.354	3.762	50	40	CHGB	
CCOC(=O)c1ccc(C(=O)[C@H](Cl)c2ccccc2)o1	575361740	BTKNXRRXGVXWAN-CYBMUJFWSA-N	292.718	3.619	50	40	CHGB	
CC(=O)[C@H](Cc1ccc(Cl)c(Cl)c1)SC#N	3416166	WAHIVYVYNRQVEO-NSHDSACASA-N	274.172	3.708	50	40	CHGB	
N#C/C(=C/c1ccc(C#N)cc1)c1nc2ccc(F)cc2[nH]1	408570915	ZNBRSFQAYMPNMH-QPEQYQDCSA-N	288.285	3.638	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)o1	52410928	IWIQJLOFLBZPIN-WOJGMQOQSA-N	278.311	3.505	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1cc(N2CCCC2)ccc1Cl	34776687	RZDDHQGYRYIBNB-VIFPVBQESA-N	287.190	3.506	50	40	CHGB	
O=C(Cl)c1ccc(C(F)(F)F)cc1Br	44564216	OYNCLPJBWRMJJU-UHFFFAOYSA-N	287.462	3.847	50	40	CHGB	
Cc1ccc(/C=C(C#N)\C(O)=N\c2ccccc2[N+](=O)[O-])o1	17121629	VJFNIRAEOSEOCV-FLIBITNWSA-N	297.270	3.691	50	40	CHGB	
C/C(=N\NC(=O)c1cccc(F)c1)c1ccc(C)c(C)c1	370670	LLOHFMXYPJXTNQ-CPNJWEJPSA-N	284.334	3.597	50	40	CHGB	
COc1cc(/C=C(\C#N)c2ccc(C)cc2)ccc1O	560323	UKSVSRIIBBGVIO-OQLLNIDSSA-N	265.312	3.773	50	40	CHGB	
N#C/C(=C\c1cc(Br)cs1)c1ccccn1	5068340	IOORDIWUVCADQT-WEVVVXLNSA-N	291.173	3.970	50	40	CHGB	
N#CC(C#N)=Cc1ccc(Sc2nc3ccccc3[nH]2)o1	9259931	SIQNWYVEJUXLIW-UHFFFAOYSA-N	292.323	3.738	50	40	CHGB	
CCCC[C@H](CC)OC(=O)[C@H](Br)CC	1586501	ATDNKTCLYZKBFO-VHSXEESVSA-N	265.191	3.672	50	40	CHGB	
Cc1ccsc1C(=O)/C(C#N)=C\c1ccc(C(=O)O)cc1	44028516	CDBAWYHQXMFFPH-JYRVWZFOSA-N	297.335	3.545	50	40	CHGB	
C/C(=N\NC(=O)[C@H](C)SCc1ccccc1)C(C)(C)C	408719311	BMSCVSDISWQOMP-LMEYLDQESA-N	292.448	3.847	50	40	CHGB	
Cc1cccc(C)c1NC(=O)/C(C#N)=C\c1cccs1	33870297	JBKIJOSLCXGIMQ-LCYFTJDESA-N	282.368	3.911	50	40	CHGB	
C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1cccc(Cl)c1	100217796	DLBHSPFPFOCLNA-SUBNYSPWSA-N	290.794	3.616	50	40	CHGB	
O=C(CSc1ccccc1F)NN=C1CCCCCC1	6788219	QMNCAUKKZGRLSZ-UHFFFAOYSA-N	294.395	3.744	50	40	CHGB	
Cc1ccccc1NC(=O)/C(C#N)=C\C=C\c1ccco1	67647720	HMDNLZGCKDUXNT-AKEYRZJMSA-N	278.311	3.690	50	40	CHGB	
COc1ccc(C(=O)N/N=C/C(C)=C/c2ccccc2)cc1	5638453	RTFVJTJBMBWDKC-QQWZAAIYSA-N	294.354	3.514	50	40	CHGB	
CC(C)(C#Cc1ccc(F)cc1)O[Si](C)(C)C	575180698	FKDUXMPDUNHTNN-UHFFFAOYSA-N	250.389	3.807	50	40	CHGB	
CC(C)(C)c1ccc(C(=O)N/N=C2/C[C@@H]3C=CC[C@H]23)cc1	4156316	LGKXEELKBQTQFZ-RPIVUQGMSA-N	282.387	3.666	50	40	CHGB	
O[C@H](CCCCl)c1ccc(Br)cc1	34336862	HWAXLMKQPVZTBY-SNVBAGLBSA-N	263.562	3.502	50	40	CHGB	in-vitro
C[C@@H](Br)C(=O)c1ccccc1C(F)(F)F	59299356	HEFXTBTYIGBJDA-ZCFIWIBFSA-N	281.071	3.672	50	40	CHGB	in-vitro
C/C(=N\NC(=O)CCSc1ccccc1)c1ccccc1	59473293	UXOHDKRAYGFYGS-NBVRZTHBSA-N	298.411	3.709	50	40	CHGB	
Cc1ccc2[nH]cc(CCCBr)c2c1	77596606	AIONYFHTVMPJKV-UHFFFAOYSA-N	252.155	3.804	50	40	CHGB	
ClCc1nc(-c2cc(Cl)cc(Cl)c2)no1	89262019	KGQRVCPUPIVNQE-UHFFFAOYSA-N	263.511	3.782	50	40	CHGB	
N#C/C(=C\c1c[nH]c2ccccc12)C(=O)NC1CCCCC1	237640	VJOQPNJPKJJPJD-JLHYYAGUSA-N	293.370	3.524	50	40	CHGB	
ClCCN(CCCl)[C@@H]1CCCc2ccccc21	5437269	LPSVQSDPVMQXOE-CQSZACIVSA-N	272.219	3.844	50	40	CHGB	
COc1ccccc1/C=C(/C#N)c1ccccc1F	6174903	OBNMPKZIVSAWOF-RAXLEYEMSA-N	253.276	3.898	50	40	CHGB	
FC(F)(F)c1ccc2c(c1)N=C(Cl)N[C@H]2Cl	26894491	SBAMFKMWSMOOSU-SSDOTTSWSA-N	269.053	3.772	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C\c1ccccc1O	31852093	RNSHZWCETVVMSB-XFXZXTDPSA-N	281.248	3.523	50	40	CHGB	
CCCCCC/C=N\NC(=O)CN(CC)c1ccccc1	33354737	ILGBPFXBMALKBI-JXAWBTAJSA-N	289.423	3.585	50	40	CHGB	
C[C@H](Oc1ccc(/C=C(\C#N)c2ccccc2)cc1)C(=O)O	39557373	OQRWGKCJSJZUGM-XDUBLRSXSA-N	293.322	3.603	50	40	CHGB	
N#C/C(=C/c1ccc(C#N)cc1)c1cccc([N+](=O)[O-])c1	107772481	NNSRTPNLNIHPFJ-NVNXTCNLSA-N	275.267	3.531	50	40	CHGB	
COc1ccc(Cl)cc1C(=O)CCCCCl	141669014	XNECOMOLNZACOM-UHFFFAOYSA-N	261.148	3.940	50	40	CHGB	
COc1cccc(OCc2ccc(C(=O)Cl)cc2)c1	2731404	MMKGXDQMLHAXIP-UHFFFAOYSA-N	276.719	3.653	50	40	CHGB	
Cc1ccc(C(=O)NN=C2CCC(C)CC2)c(C)c1	4863636	HVVFDFXAXMMGLS-UHFFFAOYSA-N	258.365	3.599	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2nc3ccccc3o2)cc1	16712906	ZSNDMRPKHQMVIK-JLHYYAGUSA-N	276.295	3.901	50	40	CHGB	
FC(F)(F)c1ccc2c(c1)N=C(Cl)N[C@@H]2Cl	26894488	SBAMFKMWSMOOSU-ZETCQYMHSA-N	269.053	3.772	50	40	CHGB	
O=C(N/N=C/c1ccc(F)cc1)c1ccc2ccccc2c1	42645488	SQVJPRUHZRQLPR-UDWIEESQSA-N	292.313	3.743	50	40	CHGB	
CC1=C(c2ccccc2)N=C(c2ccccc2)O/C1=C/C=O	100714953	OAULCQYABLYOEF-SFQUDFHCSA-N	289.334	3.977	50	40	CHGB	
COc1cc(C(=O)CCCCBr)ccc1F	394708982	HPPVCBCIFSNIIV-UHFFFAOYSA-N	289.144	3.582	50	40	CHGB	
Cc1cc(/C=C(/C#N)C(=O)NC2CCCC2)c(C)n1C(C)C	409192341	WNFFVWSHZUSSDP-YBEGLDIGSA-N	299.418	3.652	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)C(C)C	4113336	UWWBWCZYVNDJGD-SFQUDFHCSA-N	260.381	3.746	50	40	CHGB	
N#C/C(=C\c1ccc(O)cc1)Sc1nc2ccccc2[nH]1	408599225	QFTYJKWQLVJGRV-UKTHLTGXSA-N	293.351	3.925	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C\C=C\c1ccco1	17220819	HTLULKHBZAQPRY-HUZLQASOSA-N	281.248	3.966	50	40	CHGB	
Cc1cc(C(=O)[C@@H](C)Cl)c(C)n1-c1ccccc1	2615920	JZNKVNMEXHKRJL-LLVKDONJSA-N	261.752	3.904	50	40	CHGB	
CCCCC(=O)N/N=C\c1cc(Cl)cc(Cl)c1	31671973	RNBZRCNFKLMFCH-NVNXTCNLSA-N	273.163	3.634	50	40	CHGB	
Cc1cccc(C2(CNC(=O)CCl)CCCCC2)c1	95221161	IMPFDHBPYMFTNM-UHFFFAOYSA-N	279.811	3.552	50	40	CHGB	in-vitro
CCOc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1O	409392086	KSVUXYKTVBYQTA-ZSOIEALJSA-N	283.302	3.994	50	40	CHGB	
C/C(CCc1ccccc1)=N\NC(=O)c1ccccc1C	6959798	SQMVYZFBYAKFBM-XDJHFCHBSA-N	280.371	3.734	50	40	CHGB	
CC[C@H](C)Cc1c(C)sc2nc(CCl)[nH]c(=O)c12	3311517	FGTXBJHANYVYLW-ZETCQYMHSA-N	284.812	3.620	50	40	CHGB	
Cc1cccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c1	33347180	DCKIUDGRQGSNLI-GDNBJRDFSA-N	264.284	3.967	50	40	CHGB	
CC(C)N(NC(=O)c1cccc2ccccc12)C(C)C	321023	CKLZWCCPNQVFRA-UHFFFAOYSA-N	270.376	3.603	50	40	CHGB	
COc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)cc1	500478	PHULDWBXTSCHFC-RVDMUPIBSA-N	292.338	3.549	50	40	CHGB	
N#Cc1c(NC(=O)CCCCl)sc2c1CCCCC2	4134874	BUWZJMRRAIYCCS-UHFFFAOYSA-N	296.823	3.846	50	40	CHGB	
Cc1cccc(/C=C(\C#N)c2nc3ccccc3n2C)c1	4339112	ZFMOMRDHIDQZJR-RVDMUPIBSA-N	273.339	3.946	50	40	CHGB	
O=C(N/N=C/[C@@H]1CC=CCC1)c1ccccc1-n1cccc1	7889916	KWOQDIGWSFQJTE-WBFOAEISSA-N	293.370	3.549	50	40	CHGB	
N#C/C(=C/c1ccccc1[N+](=O)[O-])c1ccccc1	12368320	QKDHOOPDLFPJKV-UVTDQMKNSA-N	250.257	3.659	50	40	CHGB	
O=C(/C=C\c1ccccc1)N/N=C/c1ccccc1Cl	17024575	OXUFKZCQXWZJJP-RDWZXGDNSA-N	284.746	3.504	50	40	CHGB	
CC(C)CCNC(=O)CCCC[C@@H]1CCSS1	72777172	ODJSKLJHIDHNNB-GFCCVEGCSA-N	275.483	3.863	50	40	CHGB	biogenic
COc1ccccc1/C=C(/C#N)c1cccc(F)c1	409393152	PHABVUPLZMXBAN-ZROIWOOFSA-N	253.276	3.898	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1C)c1ccc(Cl)cc1	112567	UWEJHIUXMKURJS-LDADJPATSA-N	286.762	3.802	50	40	CHGB	
O=C(N/N=C/c1ccc(Cl)cc1)c1ccccc1Cl	485111	LOYOQXUXYMRPHP-RQZCQDPDSA-N	293.153	3.757	50	40	CHGB	
C[C@@H](NC(=O)/C(C#N)=C\c1cccs1)c1ccccc1	5528959	OTYUDKODAODTBH-XTCQQWIJSA-N	282.368	3.532	50	40	CHGB	
N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1F	108253796	YHECIIBKKSTTND-WQLSENKSSA-N	268.247	3.798	50	40	CHGB	
COc1cc(C(=O)CCCCl)ccc1Br	308838005	XKBYWWDAKMBENU-UHFFFAOYSA-N	291.572	3.659	50	40	CHGB	
N#CC(C#N)=Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1	3268297	FETSCNKLQMVMNJ-DHZHZOJOSA-N	299.333	3.769	50	40	CHGB	
N#CC1=C(NC2=CC(=O)CCC2)S[C@H]2CCCCC[C@@H]12	18006835	RSHLGBJZAINWFA-ZFWWWQNUSA-N	288.416	3.644	50	40	CHGB	
Cc1cc(N2CCc3ccccc32)ncc1CCl	72223934	YGMKUNKUNLKBER-UHFFFAOYSA-N	258.752	3.823	50	40	CHGB	
CC(C)(C)OC(=O)n1ccc2ccc(C(=O)Cl)cc21	80442898	WGTPDPUGISHKRY-UHFFFAOYSA-N	279.723	3.804	50	40	CHGB	
COc1ccc(/C=C(/C#N)Cn2cnc3ccccc32)cc1	408691630	JHMXJUONCAUXHM-GDNBJRDFSA-N	289.338	3.652	50	40	CHGB	
O=C(N/N=C\c1cccc2ccccc12)c1ccccc1	33287669	UNRXMYOQKKUJLQ-UYRXBGFRSA-N	274.323	3.604	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C/c1ccccc1	1720864	SEZSXMSQCRWUAS-JLHYYAGUSA-N	265.249	3.817	50	40	CHGB	
Cn1c(/C(C#N)=C/c2cccc(C#N)c2)nc2ccccc21	12755163	ACGABESXRZXLRB-XNTDXEJSSA-N	284.322	3.509	50	40	CHGB	
ClCCOc1ccc(Br)cc1Cl	36883181	DMFKIQCAWFOXNW-UHFFFAOYSA-N	269.953	3.720	50	40	CHGB	
O=C(CCCCl)c1ccc(OC(F)(F)F)cc1	43212743	MANSZPOCYKRNLJ-UHFFFAOYSA-N	266.646	3.787	50	40	CHGB	
O=C(CCCCl)c1ccccc1OC(F)(F)F	89065036	ILQLXLVLIQUHCT-UHFFFAOYSA-N	266.646	3.787	50	40	CHGB	
ClCCN(CCCl)c1ccc(Cl)cc1	1769240	AXGDAIAIPBYYBL-UHFFFAOYSA-N	252.572	3.624	50	40	CHGB	
COc1ccc(C(=O)NN=C2CCCCCCC2)cc1	5359307	IKYSCVXOFVJPMQ-UHFFFAOYSA-N	274.364	3.525	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(F)cc2)c(C)c1	7160146	RWRTTWXKJASWLR-XNTDXEJSSA-N	294.329	3.988	50	40	CHGB	
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NNc1ccccc1)C2	27061988	GCKSTEXGIZYKMX-GUYCJALGSA-N	270.376	3.512	50	40	CHGB	
CC[C@H](C)Oc1ccc(C=C(C#N)C#N)cc1Cl	409011098	MAAJYKYJKFGGJT-JTQLQIEISA-N	260.724	3.948	50	40	CHGB	
CC(C)(C)C(=O)NN=C1CCC(c2ccccc2)CC1	15933971	VFUZODUVYWPYEN-UHFFFAOYSA-N	272.392	3.863	50	40	CHGB	
C1=CCC(P(c2ccccc2)c2ccccc2)=C1	100008480	RNPZZEPQLKZEQY-UHFFFAOYSA-N	250.281	3.963	50	40	CHGB	in-vitro
CC(/C=C/c1ccccc1)=N\NC(=O)c1cccs1	5222878	FCGYFYYWUADBRP-HMSDUJDUSA-N	270.357	3.567	50	40	CHGB	
CC(/C=C/c1ccco1)=N\NC(=O)[C@H]1C[C@H]1c1ccccc1	5620981	WKTFRPMWGZSNBM-GBMGHZAZSA-N	294.354	3.589	50	40	CHGB	
C[C@H](NC(=O)/C(C#N)=C\c1cccs1)c1ccccc1	5527889	OTYUDKODAODTBH-GVIGZQTCSA-N	282.368	3.532	50	40	CHGB	
Cc1ccc(OCc2nc(CCl)cs2)cc1	9738255	UWMCXXUWQFTJSK-UHFFFAOYSA-N	253.754	3.769	50	40	CHGB	
O=C(CCl)c1ccc(Cl)cc1C(=O)c1ccccc1	30831805	YHKLJZHFXUKQKT-UHFFFAOYSA-N	293.149	3.993	50	40	CHGB	
Cc1ccsc1C(=O)/C(C#N)=C\c1ccc(F)cc1	48639762	MAZDSOCEVHAXMT-WQLSENKSSA-N	271.316	3.986	50	40	CHGB	
COc1ccc(OC)c(/C=C(/C#N)c2ccccc2)c1	17212230	WLAGJFNKKJZPFZ-GDNBJRDFSA-N	265.312	3.768	50	40	CHGB	
CC(C)C(=O)/C(C#N)=C/c1ccccc1Br	40139969	LINXJZLHAFHKPS-YRNVUSSQSA-N	278.149	3.581	50	40	CHGB	
CCn1c(C)cc(/C=C(/C#N)c2ccc(C(=O)O)cc2)c1C	408544991	WQPKZKXQIXXTMN-YVLHZVERSA-N	294.354	3.887	50	40	CHGB	
Cc1cc(C(=O)CCCCl)ccc1Br	71453315	YCUWEIBZKQLOBF-UHFFFAOYSA-N	275.573	3.959	50	40	CHGB	
O=C(Cl)OCCC(F)(C(F)(F)F)C(F)(F)F	1083809842	RWGVZFZEDYQCBY-UHFFFAOYSA-N	276.535	3.585	50	40	CHGB	
CCCCCCCCC(=O)N/N=C(/C)c1ccncc1	97965560	XKPTWDGMGBBFRO-JXAWBTAJSA-N	275.396	3.672	50	40	CHGB	
C/C(=N/NC(=O)c1ccco1)c1ccc(Cl)c(Cl)c1	231293	DMHRTVHWANXHKG-PXNMLYILSA-N	297.141	3.740	50	40	CHGB	
CC(C)(CCl)C(=O)c1sccc1Br	306773200	UDRABGLGYABTGP-UHFFFAOYSA-N	281.602	3.958	50	40	CHGB	
Cc1ccc(/C=C(/C#N)Cn2cnc3ccccc32)o1	408691523	BWDGSANVOPZDJP-JYRVWZFOSA-N	263.300	3.545	50	40	CHGB	
Cc1ccsc1/C=N\NC(=O)c1cc2ccccc2o1	408843781	HCXPZYGVHHUKOP-SXGWCWSVSA-N	284.340	3.567	50	40	CHGB	
O=C(N/N=C/c1cccc(Cl)c1)c1c[nH]c2ccccc12	356699	CAAWURQOESXPHS-DJKKODMXSA-N	297.745	3.585	50	40	CHGB	
CCCCCCOC(=O)[C@](C)(O)[C@@H](Cl)c1ccccc1	1734159	CJTIVRXBDPQVHX-GOEBONIOSA-N	298.810	3.841	50	40	CHGB	
Cc1ccsc1/C=C(\C#N)C(=O)N[C@@H]1CCCC[C@@H]1C	5069504	WRISDJKAAQUUOV-WSOPCDFXSA-N	288.416	3.658	50	40	CHGB	
C[C@@H](Cl)C(=O)N(Cc1ccccc1)Cc1ccccc1	6586845	FIPMPJYWTAAJRY-CQSZACIVSA-N	287.790	3.843	50	40	CHGB	
N#C/C=C/c1ccccc1OCc1ccccc1F	33772098	SYZOBRNNNOZFQU-VMPITWQZSA-N	253.276	3.941	50	40	CHGB	
C[C@@H](Cl)c1nc(Cc2ccc(Cl)cc2)no1	34972900	PAWSADFIBLTCDB-SSDOTTSWSA-N	257.120	3.614	50	40	CHGB	in-vitro
Cc1ccccc1/C=C(/C#N)C(=O)Nc1ccccc1F	213900672	NWFGPLMNAFEGJV-UVTDQMKNSA-N	280.302	3.680	50	40	CHGB	
CCCN(C(=O)CCl)c1cccc2ccc(O)cc12	199755059	XBHYDALRNRWMAR-UHFFFAOYSA-N	277.751	3.527	50	40	CHGB	
C[C@]1(CCl)Nc2ccccc2C(=O)N1c1ccccc1	152610	WDVPQLGNNTUOLD-INIZCTEOSA-N	286.762	3.714	50	40	CHGB	
N#C/C(=C\c1ccsc1)C(=O)Nc1ccc(Cl)cc1	1096843	CPCKSHXQISSHEZ-YRNVUSSQSA-N	288.759	3.947	50	40	CHGB	
CCOc1ccccc1/C=C(\C#N)c1ccccn1	5128538	QNERNRUKLKXIRA-SDNWHVSQSA-N	250.301	3.544	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1C)c1ccc(C)cc1C	5538352	YWBQAMWTFYMMKY-XDJHFCHBSA-N	280.371	3.766	50	40	CHGB	
O=C(N/N=C/CCc1ccccc1)c1c[nH]c2ccccc12	17022661	LMIMSPLWTIDOGZ-UDWIEESQSA-N	291.354	3.516	50	40	CHGB	
C[C@@H](Cl)C(=O)c1cc(Cl)cc(F)c1Cl	307727673	DNCBEGSLHUHSJE-SCSAIBSYSA-N	255.503	3.943	50	40	CHGB	
N#C/C(=C/c1ccc(F)cc1)c1nc2ccc(F)cc2[nH]1	408568606	VMWKCGKVLKJXPC-XFFZJAGNSA-N	281.265	3.905	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1cc(C(F)(F)F)ccc1OC	575360832	NGSVREOQTQALKS-SECBINFHSA-N	280.673	3.914	50	40	CHGB	
CC(C)(C)N(/N=C/c1ccccc1)C(=O)c1ccccc1	48604	ZQOGISNIWDWMKX-XMHGGMMESA-N	280.371	3.961	50	40	CHGB	
Oc1ccccc1SSc1ccccc1O	1677282	FNXXLDHPVGHXEM-UHFFFAOYSA-N	250.344	3.897	50	40	CHGB	
COc1c(CBr)cccc1C(F)(F)F	38529844	UZDCBAINEGHXQK-UHFFFAOYSA-N	269.060	3.609	50	40	CHGB	in-vitro
COc1ccccc1/C=C(/C#N)c1ccc([N+](=O)[O-])cc1	16228309	NKFUPDXXDYSZDV-UVTDQMKNSA-N	280.283	3.668	50	40	CHGB	
Cc1ccc2nc(CCl)[n+]([O-])c(-c3ccccc3)c2c1	175523	WFFWEEOVGFHGGZ-UHFFFAOYSA-N	284.746	3.582	50	40	CHGB	in-vitro
CCCC[C@H](CC)OC(=O)[C@@H](Br)CC	4411370	ATDNKTCLYZKBFO-UWVGGRQHSA-N	265.191	3.672	50	40	CHGB	
O=C(Cl)c1csc(-c2cccc(Cl)c2)n1	5177788	PBAOKEBRFVHPSM-UHFFFAOYSA-N	258.129	3.843	50	40	CHGB	
C/C(=N\NC(=O)c1cccc(C)c1)c1ccc(C)s1	5619371	BTLZGZUKRBQGET-FOWTUZBSSA-N	272.373	3.519	50	40	CHGB	
ICCCC1CCCCC1	33068569	SMIMGPQSIIJKCC-UHFFFAOYSA-N	252.139	3.782	50	40	CHGB	
CCOc1cccc(-c2nc(CCl)c(C)o2)c1	41321641	HMZHQXQCLLESRF-UHFFFAOYSA-N	251.713	3.788	50	40	CHGB	
Cc1cccc(/C(C#N)=C/c2ccccc2[N+](=O)[O-])c1	13546868	PMHREDPHBRQFAB-XNTDXEJSSA-N	264.284	3.967	50	40	CHGB	
Br[C@@H]1c2ccccc2[C@H]1Br	2172729	SFLFWFVCRZBSIC-HTQZYQBOSA-N	261.944	3.572	50	40	CHGB	
Cc1c(-c2ccc(C(=O)Cl)o2)cccc1[N+](=O)[O-]	8729529	RUPHSPYMVFDERA-UHFFFAOYSA-N	265.652	3.542	50	40	CHGB	
N#CC(C#N)=CNc1ccc(Br)c2ccccc12	2549986	WRVIWEJKSNYILZ-UHFFFAOYSA-N	298.143	3.945	50	40	CHGB	
CCn1cccc1/C=C(/C#N)c1nc2ccc(C)cc2[nH]1	33711274	BDDSEZUCDXXBLF-RAXLEYEMSA-N	276.343	3.757	50	40	CHGB	
CCOc1ccc(-c2ccc(C(=O)Cl)o2)c([N+](=O)[O-])c1	70461176	IDQPHIWSYSLZRX-UHFFFAOYSA-N	295.678	3.633	50	40	CHGB	
C/C(=N\NC(=O)c1cccc(Br)c1)C(C)(C)C	4866124	FWDCBVQJVVHWLA-OQLLNIDSSA-N	297.196	3.601	50	40	CHGB	
Cc1cc(C)c(CBr)c(OC(C)C)c1	96526270	VWWSTGJCDDVDLU-UHFFFAOYSA-N	257.171	3.986	50	40	CHGB	
C[C@@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/c1ccc(Cl)cc1	100387733	OJELTWDIHHRBQK-KKDNGISXSA-N	290.794	3.616	50	40	CHGB	
CC(C)=NNC(=O)c1sc2cccc(F)c2c1Cl	32578431	MFNSILNJYKVJGF-UHFFFAOYSA-N	284.743	3.819	50	40	CHGB	
CSC(=C(C#N)C#N)[C@@H]1CCCCC[C@H]1C(C#N)C#N	5527640	ARJANKKZJVXFRJ-UONOGXRCSA-N	284.388	3.511	50	40	CHGB	
O=C(N/N=C/c1cccs1)c1cccc2ccccc12	263044	NRUKJJBWOHQZSW-GZTJUZNOSA-N	280.352	3.665	50	40	CHGB	
CC(=O)Nc1ccc2c3c(cccc13)C[C@@H]2Br	1723072	SUSKXKNHJNAFBP-LBPRGKRZSA-N	290.160	3.790	50	40	CHGB	
COc1cccc2c1N(C(=O)[C@H](C)Cl)C(C)(C)C[C@@H]2C	223236942	RRSMNSSOUKBNRG-QWRGUYRKSA-N	295.810	3.941	50	40	CHGB	
N#CC1=C2CCCC[C@@H]2C2(CCCCC2)C(C#N)(C#N)C1=O	28101	ZHYXIUWVDDFXIA-HNNXBMFYSA-N	293.370	3.564	50	40	CHGB	
O=C(Cl)c1ccc(Cc2ccc([N+](=O)[O-])cc2)cc1	1562057	CPDJGEZDJOIEMC-UHFFFAOYSA-N	275.691	3.565	50	40	CHGB	
CCN(CC)c1ccc(C(=O)N/N=C/[C@@H]2CC=CCC2)cc1	4882005	HQKBANAVZGSQQU-WBFOAEISSA-N	299.418	3.605	50	40	CHGB	
CC(C)C(=O)/C(C#N)=C\c1ccccc1C(F)(F)F	40139984	YXRBVWFWSVYLNG-XFFZJAGNSA-N	267.250	3.837	50	40	CHGB	
NC(=O)c1ccc(S(F)(F)(F)(F)F)cc1F	97950041	MTZCPRZWWLINPA-UHFFFAOYSA-N	265.178	3.582	50	40	CHGB	
CCO[C@@H](CBr)Cc1ccc(Cl)cc1	204778140	NFPRBZBTTUTZAA-LLVKDONJSA-N	277.589	3.683	50	40	CHGB	
CCCC1CCC(=NNC(=O)c2cccc(OC)c2)CC1	369902	OIWHMJZPQRWYAW-UHFFFAOYSA-N	288.391	3.771	50	40	CHGB	
C=CCOC(=O)/C(C#N)=C/c1ccc(-c2ccc(C)cc2)o1	2669746	GHOPAFKYTWJCQL-RVDMUPIBSA-N	293.322	3.891	50	40	CHGB	
N#C/C(=C\Nc1cccc2cccnc12)C(=O)c1ccccc1	100944229	IWYNNWUHQPNHEK-DTQAZKPQSA-N	299.333	3.937	50	40	CHGB	
COc1cc(C(=O)CCCCCl)cc(F)c1F	575358346	SACLKRNFIXASIQ-UHFFFAOYSA-N	262.683	3.565	50	40	CHGB	
CN(C(=S)Cl)c1cccc(C(F)(F)F)c1	2506761	VOXCSWSUZAYCOQ-UHFFFAOYSA-N	253.676	3.665	50	40	CHGB	
CCO/C=C(\C#N)c1nc(-c2ccccc2)cs1	4206049	WZYQNBCELHBVJK-FMIVXFBMSA-N	256.330	3.711	50	40	CHGB	
C/C(=N\NC(=O)c1cc2ccccc2cc1O)C(C)(C)C	4656886	XHGGAOTWQIHSNV-WOJGMQOQSA-N	284.359	3.697	50	40	CHGB	
CCc1ccc(NC(=O)/C(C#N)=C/c2ccc(F)cc2)cc1	6956911	SWGHTJINDLWHSU-RVDMUPIBSA-N	294.329	3.934	50	40	CHGB	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccco1	7516730	VMOSCYIAJAPYIB-MRXNPFEDSA-N	288.306	3.651	50	40	CHGB	
Fc1cc(CBr)ccc1OCC(F)(F)F	232441996	ZACKDLAVNBTQJQ-UHFFFAOYSA-N	287.050	3.662	50	40	CHGB	
C[C@H](Cl)CN1COc2ccc3ccccc3c2C1	1719321	IFURVKPDMUFILX-NSHDSACASA-N	261.752	3.619	50	40	CHGB	
S=C=Nc1cnn(Cc2c(Cl)cccc2Cl)c1	2536594	QAZPVUAUAODINR-UHFFFAOYSA-N	284.171	3.973	50	40	CHGB	
C/C(=N\NC(=O)c1cc(C)oc1C)c1cc2ccccc2o1	5119622	OOKORNHVPPUFSH-WOJGMQOQSA-N	296.326	3.797	50	40	CHGB	
Cc1ccccc1C(=O)N/N=C/c1ccc(OC(C)C)cc1	9201821	RTDLZUDHLZJHRD-XDHOZWIPSA-N	296.370	3.546	50	40	CHGB	
C[C@@H](Sc1ccccc1)C(=O)NN=C1CCCCCC1	313853	SCKIWEXVLOLPLV-CYBMUJFWSA-N	290.432	3.994	50	40	CHGB	
O=C(NN=C1CCCCCCC1)c1ccc(F)cc1	5159778	ULMBYJBHWZLQOF-UHFFFAOYSA-N	262.328	3.656	50	40	CHGB	
N#CC1=C(N)C(c2ccccc2)(c2ccccc2)CC1	1730652	LXKLQFKERWNHHG-UHFFFAOYSA-N	260.340	3.503	50	40	CHGB	
N#Cc1c(F)cccc1C(=O)CCCCCBr	575362039	WWSGRZFADYXSBC-UHFFFAOYSA-N	298.155	3.835	50	40	CHGB	
Cc1ccc(S(=O)(=O)C[C@H](Cl)c2ccccc2)cc1	3181978	JOYVBMSWPWOTTM-HNNXBMFYSA-N	294.803	3.749	50	40	CHGB	
COc1ccc(C(=O)N/N=C/CCC2CCCCC2)cc1	6230324	JKYFEVBLULTDGL-QGOAFFKASA-N	288.391	3.771	50	40	CHGB	
BrCCCCCCCCCC1OCCO1	139947913	ULTHUVRMKRYADV-UHFFFAOYSA-N	279.218	3.875	50	40	CHGB	
FC(F)(Br)c1ccc(CCl)c(Cl)n1	1848350298	ZOWYRNFFCGODMQ-UHFFFAOYSA-N	290.922	3.918	50	40	CHGB	
COc1ccc(C)cc1NC(=O)[C@H](Cl)c1ccccc1	3269677	MRMDXRDIBKSRAA-OAHLLOKOSA-N	289.762	3.922	50	40	CHGB	
Cc1ccc(Cc2cnc(NC(=O)[C@@H](C)Cl)s2)cc1	3346377	YKINMCPDUMJGHB-SNVBAGLBSA-N	294.807	3.608	50	40	CHGB	
Cc1cc(OC(=O)CCl)ccc1-n1c(C)ccc1C	8702870	RAGQDSHEQZUSSK-UHFFFAOYSA-N	277.751	3.547	50	40	CHGB	
N#CSc1c(Cl)cc(C(=O)Cl)cc1Cl	45919853	JAYVNSCFGKXZGO-UHFFFAOYSA-N	266.536	3.946	50	40	CHGB	
CCCCCCCC(=O)NNC(=O)CCCCCCC	104362846	KNYNXZMMGGMPJH-UHFFFAOYSA-N	284.444	3.855	50	40	CHGB	
CCO[Si](CCCC1C=CC=C1)(OCC)OCC	196145237	AVZCDBSGOSIHRC-UHFFFAOYSA-N	270.445	3.557	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(F)cc2)cc1	211452794	LTQLMQOIHASJJP-UVTDQMKNSA-N	280.302	3.680	50	40	CHGB	
COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(C)cc1	5070039	GDPGCFMTLZLXSU-RVDMUPIBSA-N	292.338	3.549	50	40	CHGB	
BrCCCOc1cccc(Br)c1	36723889	XUWYDHIPCWNVLE-UHFFFAOYSA-N	293.986	3.613	50	40	CHGB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)c2ccccc2)C1	12403704	YWFCZXRNYVBTRY-FWWJWKNHSA-N	268.360	3.705	50	40	CHGB	
O=C(Cl)COc1cc(Cl)c(Cl)cc1Cl	1732143	AZFAIOQVEYTPKD-UHFFFAOYSA-N	273.930	3.791	50	40	CHGB	
FC(F)(Cl)[C@@](F)(Cl)CCBr	2569248	ZKLSXROKZJZFCB-GSVOUGTGSA-N	259.880	3.508	50	40	CHGB	
Cc1ccsc1C(=O)/C(C#N)=C\c1ccc([N+](=O)[O-])cc1	58105823	BGYPJMBISNRVJT-WQLSENKSSA-N	298.323	3.755	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/c2sccc2C)c(Cl)c1	4827511	DDKQVDFDEBXQPT-LZYBPNLTSA-N	292.791	3.782	50	40	CHGB	
C/C(=N\NC(=O)c1cccs1)c1ccc(C)c(C)c1	5684110	RJOMMRLOLCWBTL-FOWTUZBSSA-N	272.373	3.519	50	40	CHGB	
O=C(c1ccc(F)cc1)C(Cl)C(=O)c1ccc(F)cc1	100780646	YPLYWTHKDYOEET-UHFFFAOYSA-N	294.684	3.638	50	40	CHGB	
CC/C=N/NC(=O)c1sc2ccccc2c1Cl	4548366	TVXRLRJADAOFDE-VGOFMYFVSA-N	266.753	3.680	50	40	CHGB	
COc1ccccc1N/C=C(\C#N)c1nc2ccccc2o1	5738885	PEYNIAPUFPLRHS-VAWYXSNFSA-N	291.310	3.813	50	40	CHGB	
CCOC(=O)c1cccc(-c2ccc(C(=O)Cl)o2)c1	8729573	FPSDATAWIPHPFR-UHFFFAOYSA-N	278.691	3.502	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/c2ccc(F)cc2)c(Cl)c1	9190609	KCXIMOQQGFIMSM-GIJQJNRQSA-N	290.725	3.551	50	40	CHGB	
CCc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2)cc1	30817686	PSPRDBWNIYCQPJ-WQRHYEAKSA-N	286.762	3.666	50	40	CHGB	
CCCCCCCCC(=O)N/N=C(\C)c1cccc(N)c1	97965561	LLDSQQWIZGUVMO-XMHGGMMESA-N	289.423	3.860	50	40	CHGB	
COc1ccc2cc(C(=O)CCl)ccc2c1Cl	72226998	LIEOKDQNQXYMET-UHFFFAOYSA-N	269.127	3.923	50	40	CHGB	
CSC(=C(C#N)C#N)[C@H]1CCCCCCC1=C(C#N)C#N	104842824	BXLVHSGJSIWMBF-HNNXBMFYSA-N	296.399	3.965	50	40	CHGB	
O=C(NNc1ccccc1C(F)(F)F)[C@H]1C[C@H]2CC[C@H]1C2	106858642	IIEBCOBPOBKPBR-DCAQKATOSA-N	298.308	3.585	50	40	CHGB	
C[C@@H]1C[C@H](Br)[C@H](Br)[C@H](C)[C@@H]1C	104102905	WXAASQRFNWAVIQ-GOFVFXDOSA-N	284.035	3.825	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccccc2)c1C	33285559	SXMBSAAVDDEDDZ-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
O=C(Cl)/C=C/c1cc(Cl)c(Cl)c([N+](=O)[O-])c1	218725991	FOGVLQCKNZVZII-OWOJBTEDSA-N	280.494	3.680	50	40	CHGB	
CC(C)(C)OC(=O)N1CCCC[C@H]1CCBr	89064098	ZAYSXLJZWWIAMZ-JTQLQIEISA-N	292.217	3.561	50	40	CHGB	
ClCCN(CCCl)Cc1ccccc1Cl	95749525	KJFZUVXEVLKSPC-UHFFFAOYSA-N	266.599	3.620	50	40	CHGB	
O=C(CBr)c1ccc(OC(F)F)cc1Cl	604221826	VLHMFOQLVHWHHH-UHFFFAOYSA-N	299.498	3.519	50	40	CHGB	
COc1ccc(/C(C#N)=C\c2cccc(OC)c2OC)cc1	4961995	SLBSTCSDSLOBHC-PTNGSMBKSA-N	295.338	3.777	50	40	CHGB	
C/C(=N\NC(=O)c1cccs1)c1ccc(C)cc1C	5538372	XJWZNSAYSOZZKZ-FOWTUZBSSA-N	272.373	3.519	50	40	CHGB	
O=C(Cc1ccccc1)N/N=C/CCC1CCCCC1	6864116	WILFAQHKPAQRFN-QGOAFFKASA-N	272.392	3.692	50	40	CHGB	
CSC1=C(C#N)[C@H](c2ccc(C(C)C)cc2)CC(=O)N1	8972219	PBGFJPICRUKWOU-ZDUSSCGKSA-N	286.400	3.512	50	40	CHGB	
Cc1cc(N2CCc3ccccc3C2)ncc1CCl	72223880	GUOGOAAHCRZXAS-UHFFFAOYSA-N	272.779	3.692	50	40	CHGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1cccs1	108935937	FSWKOKAFGYRRMU-XFXZXTDPSA-N	268.341	3.602	50	40	CHGB	
ClCc1nnc(-c2c(Cl)cccc2Cl)o1	19395996	URYHWFUSDRWJSL-UHFFFAOYSA-N	263.511	3.782	50	40	CHGB	in-vitro
Cc1ccc(/C=N/NC(=O)CCc2ccccc2)c(C)c1C	409125876	DDRVYIBHHUPJMG-DEDYPNTBSA-N	294.398	3.695	50	40	CHGB	
Cc1ccccc1-c1nnc(SCCCCl)n1C	228930045	IPKZSNMCXWIUQC-UHFFFAOYSA-N	281.812	3.512	50	40	CHGB	
O=C(Nc1ccc(F)cc1F)[C@H](Cl)c1ccccc1	5901880	JYKVHURGRDTHBL-CYBMUJFWSA-N	281.689	3.883	50	40	CHGB	
CCOC(=O)c1oc2ccccc2c1CBr	3184477	AHTASHQCOAXTTF-UHFFFAOYSA-N	283.121	3.504	50	40	CHGB	
CCC/C(=N\NC(=O)c1ccco1)c1ccc(C)s1	5792045	UUMPOWFBDKOKMV-RVDMUPIBSA-N	276.361	3.584	50	40	CHGB	
O=[N+]([O-])c1ccc2nc(CCl)nc(-c3ccccc3)c2c1	12788374	CTZPOMISABYDPW-UHFFFAOYSA-N	299.717	3.944	50	40	CHGB	
Cc1cc(NC(=O)[C@H](C)Cl)ccc1N1CCCCC1	59549628	JULMCQZJASKVCK-LBPRGKRZSA-N	280.799	3.551	50	40	CHGB	
ClC(Cl)[C@@H](Cl)C(Cl)(Cl)Cl	100352028	ARPHZKDALCEJAD-PVQJCKRUSA-N	250.767	3.768	50	40	CHGB	
O=C(Cl)C1(c2ccc(Br)cc2)CCC1	141061559	DCYOOKJQOXNDGX-UHFFFAOYSA-N	273.557	3.636	50	40	CHGB	
CCCCCC[C@H](Br)C(=O)Br	66351859	QEJYOKHMHBRARP-ZETCQYMHSA-N	286.007	3.642	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(F)cc2)cc1C	7156690	OMQVVSPECHCMMN-XNTDXEJSSA-N	294.329	3.988	50	40	CHGB	
C/C=C/CP(=O)(c1ccccc1)c1ccccc1	1612963	WVFNPHQWJGLLMT-NSCUHMNNSA-N	256.285	3.577	50	40	CHGB	
N#C/C(=C\c1cccc(Cl)c1)C(=O)Nc1ccccc1	16489195	GTYJBQBAOOHIFB-UKTHLTGXSA-N	282.730	3.886	50	40	CHGB	
CCCCOc1ccccc1NC(=O)CCCCl	1777631	KSZPQLCEBIAFGY-UHFFFAOYSA-N	269.772	3.823	50	40	CHGB	
CC1=C(C#N)[C@H](c2ccc(Cl)cc2)C2=C(CCCC2=O)N1	3186457	VALNCAUVUNHFBA-INIZCTEOSA-N	298.773	3.831	50	40	CHGB	
CC(C)c1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1	6513966	JLGXEIVPGSPPEK-LFIBNONCSA-N	291.354	3.751	50	40	CHGB	
N#C/C(=C/c1ccccc1F)C(=O)c1ccccc1	17212566	ACSMMSVGMDRPLV-UVTDQMKNSA-N	251.260	3.616	50	40	CHGB	
CSc1ccc(/C=C(\C#N)c2ccccn2)cc1	5128547	NIOBDPVUSYFCGC-JLHYYAGUSA-N	252.342	3.868	50	40	CHGB	
N#C/C(=C\c1ccc(O)cc1)C(=O)Nc1ccccc1Cl	5131051	VLMYUZBDKZXVLX-FMIVXFBMSA-N	298.729	3.591	50	40	CHGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccccc1	33690592	BAEMVLRZSPWPFJ-PTNGSMBKSA-N	262.312	3.541	50	40	CHGB	
ClCc1cn2cccc(OCc3ccccc3)c2n1	89201756	CSSBGISTZHPJPH-UHFFFAOYSA-N	272.735	3.652	50	40	CHGB	
CC(C)(C)C1CCC(NC(=O)C(Cl)Cl)CC1	1697842	SLDNYOBJCBGWDF-UHFFFAOYSA-N	266.212	3.511	50	40	CHGB	
C[C@@H]1CC[P@](=O)(c2ccccc2)c2ccccc21	1562938	NYXURIMGUCILOG-ACJLOTCBSA-N	256.285	3.508	50	40	CHGB	
O=C(CCCC[C@H]1CCSS1)Nc1nccs1	25381572	LGPAEHDESLFELA-VIFPVBQESA-N	288.463	3.796	50	40	CHGB	
Cc1c(C(=O)[C@@H](C)CBr)c2ccccc2n1C	34925367	CVGKEZDBKVTMDP-VIFPVBQESA-N	294.192	3.700	50	40	CHGB	
COc1cccc2c1N(C(=O)[C@H](C)Cl)C(C)(C)C[C@H]2C	223237050	RRSMNSSOUKBNRG-MNOVXSKESA-N	295.810	3.941	50	40	CHGB	
O=C(N/N=C1\CCCc2ccccc21)c1ccc(Cl)cc1	12571893	FJWJPJANOFQOCY-KNTRCKAVSA-N	298.773	3.810	50	40	CHGB	
ClCCN(CCCl)c1cccc(Cl)c1	1691385	UBLVFJOJWCMQKZ-UHFFFAOYSA-N	252.572	3.624	50	40	CHGB	in-vitro
Cc1cccc(/C=C(\C#N)C(=O)Nc2ccccc2C)c1	6859808	FNHCEGULIHBUTM-LFIBNONCSA-N	276.339	3.849	50	40	CHGB	
CC(=O)n1c(Cl)c(NC(=O)Cl)c2ccccc21	9193797	RMTYVRFVYJMBJK-UHFFFAOYSA-N	271.103	3.726	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)cc1	12367622	FJBBWHCHJAMHGD-UVTDQMKNSA-N	280.283	3.668	50	40	CHGB	
O=C(Cl)COc1cccc(Oc2ccccc2)c1	39080703	HLBLQKCMJIUWDG-UHFFFAOYSA-N	262.692	3.623	50	40	CHGB	
ICC1CCCCCCC1	71254597	REEPTAINTWFSIK-UHFFFAOYSA-N	252.139	3.782	50	40	CHGB	
O=C(CCCCl)c1sccc1Br	87568854	KQLRXXJYFVWODW-UHFFFAOYSA-N	267.575	3.712	50	40	CHGB	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@H]1c1ccco1	584779	BOEFLJFHEPRVTL-QGZVFWFLSA-N	288.306	3.651	50	40	CHGB	
O=C(CCl)Nc1nc(-c2cc3ccccc3o2)cs1	12505036	MOJHHUUEBHLEKF-UHFFFAOYSA-N	292.747	3.734	50	40	CHGB	
CC(C)CCOC(=O)/C(C#N)=C\c1c[nH]c2ccccc12	26920717	SJLJYDTYSXNOFR-LCYFTJDESA-N	282.343	3.664	50	40	CHGB	
C[C@]12CCCC[C@H]1[C@H]2C(=O)N/N=C\c1ccccc1Cl	408718760	GTJONIFXFDUNPR-MHRVKRRWSA-N	290.794	3.616	50	40	CHGB	
C[C@H](Br)C(=O)c1ccc(C(C)(C)C)cc1	36903466	ZMBLZOBFRDFUGI-VIFPVBQESA-N	269.182	3.950	50	40	CHGB	
O=C(CCCCCBr)c1ccc2c(c1)CCO2	575358186	MSDNQFDARDKIJB-UHFFFAOYSA-N	297.192	3.760	50	40	CHGB	
Cc1ccc(NC(=O)NNc2ccccc2)cc1Cl	43466654	JFNYSFIJQWEATO-UHFFFAOYSA-N	275.739	3.797	50	40	CHGB	
CCCOc1ccc(C(=O)N/N=C/c2ccccc2C)cc1	20197772	FFRRGBQWFKPART-CPNJWEJPSA-N	296.370	3.548	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)/C=C/c2ccc(Cl)cc2)cc1	409059121	PMDLCPUDLHZONT-GGNBMFIYSA-N	298.773	3.812	50	40	CHGB	
O=C(N/N=C/c1ccc2ccccc2c1)c1cccs1	585288	BOJOXUHXVNEBHI-GZTJUZNOSA-N	280.352	3.665	50	40	CHGB	
C[C@H]1CCC/C(=N\NC(=O)c2ccc(Cl)cc2)C1	5163280	RXKAJRZTOYXOCX-CDSOTZFASA-N	264.756	3.636	50	40	CHGB	
O=C(N/N=C/C=C/c1ccccc1)[C@H]1C[C@H]1c1ccccc1	4186767	VVVFAJGBMPGWSB-LPPKFPRFSA-N	290.366	3.606	50	40	CHGB	
O=C(CCc1cccc(F)c1)NNc1cccc(Cl)c1	30614344	KWIFWWZZMGOQDE-UHFFFAOYSA-N	292.741	3.555	50	40	CHGB	
N#CC(C#N)=Cc1ccc(-c2nc3ccccc3s2)o1	541713	KGIPEGXZRGRRLJ-UHFFFAOYSA-N	277.308	3.987	50	40	CHGB	
O=C(N/N=C/[C@H]1CC=CCC1)c1ccccc1-n1cccc1	7889914	KWOQDIGWSFQJTE-FHHIAAGZSA-N	293.370	3.549	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C(C)C)cc1)c1ccc(N)cc1	5384697	UNKYVSVYCYSVIK-DEDYPNTBSA-N	295.386	3.546	50	40	CHGB	
Cc1c(C(=O)[C@H](C)CBr)c2ccccc2n1C	34925368	CVGKEZDBKVTMDP-SECBINFHSA-N	294.192	3.700	50	40	CHGB	
Cc1cc(Cl)c2nc(NC(=O)[C@@H](C)Cl)sc2c1	20131911	BOUNGDMMABVEFX-ZCFIWIBFSA-N	289.187	3.824	50	40	CHGB	
C/C(CCc1ccccc1)=N\NC(=O)C1[C@H]2CCCC[C@@H]12	12362268	WAUKWYJESPFVEF-NQOAIHPOSA-N	284.403	3.548	50	40	CHGB	
Cc1ccc(-n2nc(C)c(C=C(C#N)C#N)c2C)c(C)c1	408995541	AVYYYDLWOCNOJB-UHFFFAOYSA-N	276.343	3.537	50	40	CHGB	
Cc1ccc(CN/C(=C/C#N)c2ccc(F)cc2)cc1	5264230	BLNGOBGMYLCIBS-LICLKQGHSA-N	266.319	3.788	50	40	CHGB	
COc1ccc(C(=O)CCCCCCl)cc1OC	43212805	LLSNYRNWSPUIOS-UHFFFAOYSA-N	270.756	3.686	50	40	CHGB	
FC(F)(F)c1cc(CBr)cc(Cl)n1	88613606	IFHISFXCMQUNTL-UHFFFAOYSA-N	274.467	3.649	50	40	CHGB	in-vitro
Cc1ccc(C(=O)N/N=C/C=C(\O)c2ccc(C)cc2)cc1	106459305	NGDASJSZWYAMAW-SVCOWJGFSA-N	294.354	3.618	50	40	CHGB	
CC(C)CN(C(=O)CCl)c1ccc(C(F)(F)F)cc1	199755954	DBQGDNOYBYXKOR-UHFFFAOYSA-N	293.716	3.933	50	40	CHGB	
COc1ccc(C(=O)Cl)cc1OCc1ccccc1F	218719938	VHJLTCIXEUKHMR-UHFFFAOYSA-N	294.709	3.792	50	40	CHGB	
CC/C(Cc1ccccc1)=N\NC(=O)c1cc(C)oc1C	4977428	GZAAJXBVPLXJGS-OBGWFSINSA-N	284.359	3.635	50	40	CHGB	
CC[C@H](Cl)C(=O)c1ccc(Br)c(F)c1	306748742	HJIBFBLUNBBRJP-QMMMGPOBSA-N	279.536	3.788	50	40	CHGB	
Cc1ccc(N(C)C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	9667844	BAFZUHAIMIERHH-UHFFFAOYSA-N	286.287	3.538	50	40	CHGB	
N#C/C(=C/c1ccccc1F)c1ccc(C(=O)O)cc1	408544747	XCUCUERGFNHKTB-ZROIWOOFSA-N	267.259	3.588	50	40	CHGB	
CCS[C@@H]1CC(C#N)=CC[C@@H]1Oc1ccccc1	4267647	ALUUMHZWJVNURK-LSDHHAIUSA-N	259.374	3.799	50	40	CHGB	biogenic
ClCc1nc(Cl)c2oc3ccccc3c2n1	217686470	YOLVOPXRKQYWLP-UHFFFAOYSA-N	253.088	3.768	50	40	CHGB	
C[C@@H]1CC(C)(C)N(C(=O)CCl)c2ccc(F)cc21	223234760	IQBOIODGTVDJTC-SECBINFHSA-N	269.747	3.683	50	40	CHGB	
N#C/C(=C1/C=C/C(=N\O)c2ccccc21)c1ccccc1	1599318	SIQPMYJADMQLNS-AYEGBKGMSA-N	272.307	3.869	50	40	CHGB	
Cc1cc(CCl)cnc1N(C)Cc1ccccc1	72222347	BXFCCFSOBHDKPG-UHFFFAOYSA-N	260.768	3.765	50	40	CHGB	
C[C@@H](Cl)[C@H](Cl)C(=O)Nc1cccc(Cl)c1	4852100	PHRJUUFQAZPKIY-MUWHJKNJSA-N	266.555	3.513	50	40	CHGB	
Cc1ccc(-c2ccc(OCC(=O)Cl)cc2)cc1	26473815	HKJBUGWYDBCBLR-UHFFFAOYSA-N	260.720	3.806	50	40	CHGB	
N#C/C(=C/c1cc(O)ccc1[N+](=O)[O-])c1cccc(F)c1	409390704	GRAKZKINRQCEDZ-SDQBBNPISA-N	284.246	3.504	50	40	CHGB	
CCc1c(C)c2cc(OC[C@H](C)CCl)ccc2oc1=O	226792782	QGSSNCPQCQEOKE-SNVBAGLBSA-N	294.778	3.918	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1c(F)c(F)c(F)c(F)c1F	575358922	YJMQIFKUAXKZRY-GSVOUGTGSA-N	272.600	3.582	50	40	CHGB	
N#C/C(=C\C=C\c1ccco1)C(=O)NC1CCCCCC1	2768089	BIDCNZBTXHREKK-VDVKIRARSA-N	284.359	3.582	50	40	CHGB	
Cc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(C)n1C	4705562	HCIXPKJBPURXRO-NTEUORMPSA-N	276.343	3.582	50	40	CHGB	aggregator
O=c1[nH]c(CCl)nc2scc(-c3ccc(F)cc3)c12	9164665	MLWMNCBZZIJMOU-UHFFFAOYSA-N	294.738	3.530	50	40	CHGB	
Cc1ccccc1C(=O)N/N=C/c1ccccc1OC(C)C	9201654	ILJVBUMIYDLMNU-XDHOZWIPSA-N	296.370	3.546	50	40	CHGB	
O=C(N/N=C\C=C\c1ccccc1)c1ccc(Cl)cc1	13838259	OMJCWOSAEIQPHZ-AJQFYOASSA-N	284.746	3.769	50	40	CHGB	
N#C/C(=C/c1ccccc1Br)c1ccccn1	33689535	YMDIKJAUIMSUCY-XFXZXTDPSA-N	285.144	3.908	50	40	CHGB	
FCCOc1ccc(CBr)cc1Cl	87776076	DDPLAKTXLWUIJA-UHFFFAOYSA-N	267.525	3.583	50	40	CHGB	
CCc1ccc(CC(=O)N/N=C(\C)c2ccc(C)cc2)cc1	409361987	FBYRKYBPQGMSGN-HMMYKYKNSA-N	294.398	3.640	50	40	CHGB	
Cl[C@H]1c2nsnc2-c2ccccc2[C@H]1Cl	1737151	ZVJIRFQMSBONAD-HTQZYQBOSA-N	257.145	3.779	50	40	CHGB	
CCCCCCNC(=O)/C(C#N)=C/c1ccc(Cl)cc1	2744742	NHZQOVSMIAYUGS-SDNWHVSQSA-N	290.794	3.943	50	40	CHGB	
COc1ccc(NC(=O)/C(C#N)=C\c2cccc(C)c2)cc1	3570728	AFNNHTAJJWZDBJ-PTNGSMBKSA-N	292.338	3.549	50	40	CHGB	
O=C(O)c1ccccc1-c1ccc(CBr)cc1	33963511	QQHZAARABFGGBY-UHFFFAOYSA-N	291.144	3.947	50	40	CHGB	in-vitro
CC(C)c1cc(C(=O)N/N=C2\C[C@@H]3CC[C@@H]2C3)cs1	101965483	ILCZDEGBCZGSGZ-JYVUULFMSA-N	276.405	3.777	50	40	CHGB	
N#C/C(=C/c1ccc(F)cc1)c1ccc2c(c1)OCO2	409362258	IRFBTMZMJFZGEE-QPEQYQDCSA-N	267.259	3.619	50	40	CHGB	
O=C(CCCCCBr)c1ccccc1F	145090921	CIJCHEJEORPXCZ-UHFFFAOYSA-N	273.145	3.964	50	40	CHGB	
Cc1cc(C(=O)CCl)c(C)n1-c1cc(F)cc(F)c1	20285013	GKDYMAMSWFHOOE-UHFFFAOYSA-N	283.705	3.794	50	40	CHGB	
Cc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1F	566379	CVJCPSNNGSGNOA-GXDHUFHOSA-N	280.302	3.680	50	40	CHGB	
C[C@@H]1CC[C@@H]2CC(=O)[C@H](Br)C[C@]2(C)[C@@H]1C	5014713	PQFGLHZBYJFPSY-VDWIVTDKSA-N	273.214	3.801	50	40	CHGB	
O=C(Cl)c1cccc2cccc(Br)c12	39386046	SFDYRZUJXKXXRU-UHFFFAOYSA-N	269.525	3.981	50	40	CHGB	
Nc1ccc(SSc2ccc(N)c(F)c2)cc1F	1857790408	WHJPVMGPAJCSRX-UHFFFAOYSA-N	284.356	3.929	50	40	CHGB	
C[C@@H]1CC[C@](C)(C(=O)NNc2ccccc2)C1(C)C	3845595	UUKMSWFSIKIPMD-MLGOLLRUSA-N	260.381	3.592	50	40	CHGB	biogenic
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C)s1	6209481	KQNSGEFLRINRDK-UKTHLTGXSA-N	282.368	3.911	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C\c1cc2c(cc1Cl)OCO2	17022797	VUJCZTZWVXLWSX-WMZJFQQLSA-N	291.734	3.591	50	40	CHGB	
CCOC(=O)/C(C#N)=C/C=C(\Cl)c1ccc(Cl)cc1	31910816	TYWWSJQBRVLWBB-YIJMMQJZSA-N	296.153	3.933	50	40	CHGB	
[C-]#[N+][C@@H](CCCCC)S(=O)(=O)c1ccc(C)cc1	102767941	LLASIUMLYUMVAO-CQSZACIVSA-N	265.378	3.594	50	40	CHGB	
O=C(CSCc1ccc(Cl)cc1)NN=C1CCCC1	1021374	NBKPGAIYJTXZTD-UHFFFAOYSA-N	296.823	3.619	50	40	CHGB	
N#C/C(=C\c1ccc(O)cc1)C(=O)Nc1cccc(Cl)c1	5215072	AJRHEBHRAHAGIY-XYOKQWHBSA-N	298.729	3.591	50	40	CHGB	
CC(C)c1nc(/C=C(\C#N)c2ccccn2)c2ccccn12	98056515	NVSDJKAONCGSDU-SDNWHVSQSA-N	288.354	3.917	50	40	CHGB	
CC(C)(C)[Si](C)(C)OC[C@@H](N)c1ccccc1	195966365	RMLOPQZAASLABO-CYBMUJFWSA-N	251.446	3.708	50	40	CHGB	
CCc1ccc(-c2nnc(SCCCCl)n2C)cc1	228978886	BEEKXKYKLAFMDH-UHFFFAOYSA-N	295.839	3.766	50	40	CHGB	
C/C(=N\NC(=O)CSc1ccc(Cl)cc1)C(C)(C)C	408766375	CTFURNNZHXNXHI-MHWRWJLKSA-N	298.839	3.970	50	40	CHGB	
C[C@@H]1CCCC/C1=N\NC(=O)c1ccccc1-n1cccc1	12528413	DDCDABJAEZNBHP-RKDSPFTASA-N	295.386	3.773	50	40	CHGB	
O[C@H]1c2ccccc2[C@H]2c3ccccc3[C@H]1[C@@H]2Cl	104105823	HTKZTKLBNHDWFD-QXSJWSMHSA-N	256.732	3.570	50	40	CHGB	
N#Cc1ccc(C(Br)c2ccc(C#N)cc2)cc1	22000482	PSGKQDFBVORSNL-UHFFFAOYSA-N	297.155	3.914	50	40	CHGB	
C[Si](C)(C)O[Si](C)(O[Si](C)(C)C)c1ccccc1	195753616	FNATTZRLLOIKNY-UHFFFAOYSA-N	298.607	3.669	50	40	CHGB	
CCO[Si](CC[C@@H]1CC=CCC1)(OCC)OCC	195853091	AOFBJTGHSYNINY-CQSZACIVSA-N	272.461	3.781	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1nc2ccc(Cl)cc2s1	19406470	PZKBMOXBFZNFPI-RXMQYKEDSA-N	275.160	3.516	50	40	CHGB	
Cn1c(/C(C#N)=C/[C@H]2CC=CCC2)nc2ccccc21	140793	OJYZGNBYYSIUDR-UQRISPGASA-N	263.344	3.837	50	40	CHGB	
Cc1ccc(Sc2ncccc2NC(=O)CCl)cc1	2575812	AIJOJZZVBYSSMY-UHFFFAOYSA-N	292.791	3.719	50	40	CHGB	
C[C@@H]1CN(C(=O)CCCCl)Cc2c1oc1ccccc21	2756628	MYWTTWXAWXETTJ-LLVKDONJSA-N	291.778	3.898	50	40	CHGB	
COc1ccc(-c2nc(CCl)no2)cc1C(F)(F)F	12371086	XOLQOBUUKOIKPQ-UHFFFAOYSA-N	292.644	3.503	50	40	CHGB	
CCC(/C=N/NC(=O)COc1ccc2ccccc2c1)CC	22010845	OSXBGGMRGIMBJY-XDHOZWIPSA-N	298.386	3.757	50	40	CHGB	
COc1cccc(C(=O)Cl)c1OCc1ccc(F)cc1	40451487	PFIDLGHDOJMGRE-UHFFFAOYSA-N	294.709	3.792	50	40	CHGB	
N#C/C(=C/c1ccccc1[N+](=O)[O-])c1ccccc1F	107829627	NIDBBGUIFRCAAF-XFXZXTDPSA-N	268.247	3.798	50	40	CHGB	
Cc1[nH]c2ccccc2c1C(=O)[C@@H](C)CBr	34925375	JRDQGDOFMHHYBI-QMMMGPOBSA-N	280.165	3.690	50	40	CHGB	
C[C@@H]1C[C@@H]1c1ccc(/C=C(\C#N)c2ccccn2)o1	8117292	AMGFLMVBRFCRQZ-PHUCXXSHSA-N	250.301	3.862	50	40	CHGB	
O=C(N/N=C\c1cccc(Cl)c1)c1cc2ccccc2o1	83308625	XQJYIICWTNPITF-ZDLGFXPLSA-N	298.729	3.850	50	40	CHGB	
COc1ccccc1/C=C(\C#N)c1nc2cc(C)ccc2[nH]1	4452830	GQVAZNSINIZADW-GXDHUFHOSA-N	289.338	3.944	50	40	CHGB	
O=C1c2ccccc2O[C@](Cl)(c2ccccc2)[C@H]1Cl	1685410	VNKBNKLZRVUPCT-LSDHHAIUSA-N	293.149	3.961	50	40	CHGB	
C[C@H](NC(=O)[C@@H](C)Cl)c1ccc2ccccc2c1	62132636	FDSDKXVASPHSSY-MNOVXSKESA-N	261.752	3.644	50	40	CHGB	in-vitro
N#C/C(=C\c1ccc(Br)s1)c1ccccn1	5068356	JWXRYUGCUVMGHV-VQHVLOKHSA-N	291.173	3.970	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1ccc(OC(F)F)c(Cl)c1	4219008	YKTCYMMCIFXVIR-YFKPBYRVSA-N	284.089	3.507	50	40	CHGB	
CC[C@@H](C)c1ccccc1NC(=O)C(Cl)Cl	97941758	GTPPWRGXCUVRKX-MRVPVSSYSA-N	260.164	3.942	50	40	CHGB	
O=C(CCCCCl)c1ccc(OC(F)F)cc1	145442070	ATBKVXMBOVAXEB-UHFFFAOYSA-N	262.683	3.880	50	40	CHGB	
O=C(Cl)/C=C/c1ccc(-c2ccc(F)cc2)o1	5715684	IIMJMHXVMIOYET-SOFGYWHQSA-N	250.656	3.864	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/c2ccc3ccccc3c2)cc1	498076	XSEOWISOQKPBKW-DEDYPNTBSA-N	288.350	3.912	50	40	CHGB	
COc1ccc(/C(C#N)=C/c2cccc(OC)c2)cc1	13560696	YJWNZXIMTDDZBG-XNTDXEJSSA-N	265.312	3.768	50	40	CHGB	
CC(C)Oc1cccc(-c2cnc(CCl)o2)c1	72220111	MHQIOQBQTXOAOC-UHFFFAOYSA-N	251.713	3.868	50	40	CHGB	
CC(C)N(C(=O)CCl)[C@@H](C)c1cccc(Cl)c1	79421306	AUCLGZGHALBFOA-JTQLQIEISA-N	274.191	3.877	50	40	CHGB	
CCOC(=O)[C@H](Cl)C(c1ccccc1)c1ccccc1	1664081	AFDSVXMLGUFKLG-MRXNPFEDSA-N	288.774	3.989	50	40	CHGB	
C[C@]12CC[C@@H]3[C@H](C(C=O)=C4C=CCC[C@@]43C)[C@@H]1CC[C@@H]2O	4933934	FFKFXLVAOGMGIV-WXJALIKYSA-N	286.415	3.655	50	40	CHGB	
CCC[C@H]1[C@H](/C(C)=N\NC(N)=O)C1(CCC)CCC	4955223	YUXVMBQTOSZKNO-MXBYVWFYSA-N	267.417	3.663	50	40	CHGB	
C/C(=N\NC(=O)OC(C)(C)C)c1ccc(Cl)s1	5163731	RTBXWAZIKJKLPX-NTUHNPAUSA-N	274.773	3.650	50	40	CHGB	
N#C/C(=C\Nc1ccccc1)c1nc2ccccc2o1	16488098	CZGFKCQZNAEUQF-VAWYXSNFSA-N	261.284	3.804	50	40	CHGB	
ClCc1nc(-c2ccc(Cl)c(Cl)c2)no1	22119648	SSYWZERGUVFPGA-UHFFFAOYSA-N	263.511	3.782	50	40	CHGB	
CC(=O)[C@@H](Cc1ccc(Cl)c(Cl)c1)SC#N	3416163	WAHIVYVYNRQVEO-LLVKDONJSA-N	274.172	3.708	50	40	CHGB	
CC(C)Oc1cccc(/C=C/C(=O)Cl)c1Cl	72209087	KHXICSQNMZJCJC-VOTSOKGWSA-N	259.132	3.906	50	40	CHGB	
C[C@H](Br)C(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C	104382416	INWMLICFAMVMEZ-YVNDNENWSA-N	289.213	3.528	50	40	CHGB	
CC(C)(CCl)C(=O)c1c(F)c(F)c(F)c(F)c1F	575358580	GOEXLUALSTVIPV-UHFFFAOYSA-N	286.627	3.830	50	40	CHGB	
Cc1ccc(C(=O)NNc2ccc(C)c(Cl)c2)cc1	30549590	NQIYNWRZRGUEBF-UHFFFAOYSA-N	274.751	3.714	50	40	CHGB	
COc1ccc2c(=O)c3ccccc3oc2c1CCl	33506102	HIPJVGGQFBOFQJ-UHFFFAOYSA-N	274.703	3.694	50	40	CHGB	
O=C(Cl)c1c(Br)cccc1Br	39648659	JSWZDJLKJUQFRD-UHFFFAOYSA-N	298.361	3.591	50	40	CHGB	
CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)/N=C1\O[C@H](CCl)CS1	100432251	WOZMOUDIKWPRNW-NAWSDJHFSA-N	287.856	3.928	50	40	CHGB	
C/C(=N\NC(=O)c1c[nH]c2ccccc12)[C@H]1C[C@@H]2CC[C@@H]1C2	100547512	GOOORYDGQVACNL-UGGNJSFXSA-N	295.386	3.710	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C\[C@H]3C[C@@H]4C=C[C@H]3C4)nc2c1	12462616	ZKASZTPBMXNUTO-WEGLBSQASA-N	275.355	3.991	50	40	CHGB	
C[C@H](SCc1ccccc1)C(=O)NN=C1CCCCC1	20248210	AQMMJFLRYCIRGK-ZDUSSCGKSA-N	290.432	3.745	50	40	CHGB	
CC(C)OC(=O)/C(C#N)=C\c1ccc(Cl)c(Cl)c1	39486741	QZIMRCYFCGIHDB-YHYXMXQVSA-N	284.142	3.852	50	40	CHGB	
Cc1c(C)n(CCC(=O)CBr)c2ccccc12	40227627	XDKPPWBPWDUACW-UHFFFAOYSA-N	294.192	3.612	50	40	CHGB	
COc1ccc(C(=O)Cl)cc1OCc1ccc(C)cc1	218719842	JQXBKWBSBUTJCI-UHFFFAOYSA-N	290.746	3.962	50	40	CHGB	
BrCC[C@H](Br)C1CCCC1	242548612	LPFOKZWUDWROBZ-QMMMGPOBSA-N	270.008	3.725	50	40	CHGB	
FS(F)(F)(F)(F)c1ncc(Br)cn1	1857786992	VMFRXOLHMIKERF-UHFFFAOYSA-N	285.035	3.897	50	40	CHGB	
NCc1ccc(S(F)(F)(F)(F)F)cc1F	97950009	YVTBXCFUDHLPBW-UHFFFAOYSA-N	251.195	3.942	50	40	CHGB	
COc1ccc(C(=O)Cl)cc1OCc1ccc(F)cc1	218720132	IFFNYCLKVNZOQO-UHFFFAOYSA-N	294.709	3.792	50	40	CHGB	
CC[C@@H]1CCc2c(sc(NC(=O)CCCl)c2C#N)C1	2742571	ABOKWQADYYJIMX-SECBINFHSA-N	296.823	3.702	50	40	CHGB	
CCCCC[C@H](CCC)COC(=O)CBr	1652186	YMTIUBYSSBOZEN-NSHDSACASA-N	279.218	3.921	50	40	CHGB	
CC(C)N(Cc1cc(Cl)ccc1Cl)C(=O)CCl	79420186	AFDSIHZAORLDTR-UHFFFAOYSA-N	294.609	3.969	50	40	CHGB	
CC(C)(C)OC(=O)N1CCC(=C(C#N)c2ccccc2)CC1	32919086	MJSPRJGSOLUTIJ-UHFFFAOYSA-N	298.386	3.995	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C/c1ccc(C(F)(F)F)cc1	5481435	BPVITDFCFXUADS-CAOOACKPSA-N	288.269	3.564	50	40	CHGB	
O=C(Br)c1ccc(SC(F)(F)F)cc1	16158390	CLLWDNRSAAVNGB-UHFFFAOYSA-N	285.084	3.834	50	40	CHGB	
FC(F)(F)COc1ccccc1CBr	34961788	GXEKXXBNTBAFET-UHFFFAOYSA-N	269.060	3.523	50	40	CHGB	in-vitro
N#CSc1cc(Cl)c(N)cc1C(F)(F)F	57327662	JTVFPAQFJJUSAX-UHFFFAOYSA-N	252.648	3.514	50	40	CHGB	
CCCC[C@@H](Cl)C(=O)Nc1ncc(C(C)(C)C)o1	72220087	PABWRRSVUBARRT-SECBINFHSA-N	272.776	3.708	50	40	CHGB	
ClCc1nc(-c2ccc(C3SCCS3)cc2)no1	163098	OOYHIUJUGMJTPQ-UHFFFAOYSA-N	298.820	3.954	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)cc1)c1ccccc1Cl	370558	NQVXRCFHAHLMRH-LDADJPATSA-N	286.762	3.802	50	40	CHGB	
N#C/C(=C/c1cccs1)C(=O)Nc1ccc(Cl)cc1	567136	URDSNLVABCEEJF-NTMALXAHSA-N	288.759	3.947	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C/c1cccc(Br)c1	2561652	DJEOIKQFWVUVPA-YRNVUSSQSA-N	292.176	3.971	50	40	CHGB	
O=C(CBr)c1cc2cc(Cl)ccc2o1	3138706	VPUBAVYOQQLHPM-UHFFFAOYSA-N	273.513	3.664	50	40	CHGB	
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C\c1ccc[nH]1	17009537	SEJQELXJJMPFJX-FLIBITNWSA-N	285.734	3.522	50	40	CHGB	
CCO/C(CC)=C(\C#N)C(=O)Nc1ccc(Cl)cc1	33326711	NEOMIAGFNLOSFJ-OUKQBFOZSA-N	278.739	3.503	50	40	CHGB	
O=C(Cl)CCc1cc(Cl)ccc1OC(F)F	78406329	KSWPJKGRGANULG-UHFFFAOYSA-N	269.074	3.639	50	40	CHGB	
Fc1ccc([C@@H](Br)CCCl)cc1	100871567	HNXLAKQDNDOJMX-VIFPVBQESA-N	251.526	3.891	50	40	CHGB	
Cc1cc(C(=O)c2cccs2)c(NC(=O)CCl)s1	415520	FFAYTBBGFWOWMK-UHFFFAOYSA-N	299.804	3.526	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2F)cc1	555784	WVOIHHDPEHQOKT-GXDHUFHOSA-N	280.302	3.680	50	40	CHGB	
O=C(Nc1ccc(F)cc1)[C@H](Cl)c1ccccc1	3159413	CKIBHCYSNPWRKS-CYBMUJFWSA-N	263.699	3.744	50	40	CHGB	
N#C/C(=C\c1ccc(O)c(Cl)c1)c1nc2ccccc2[nH]1	4738896	VXWBXCJYKGFHSX-YRNVUSSQSA-N	295.729	3.986	50	40	CHGB	
COc1ccc2cc(C(=O)[C@H](C)Br)ccc2c1	39279413	XCOAABZEUNQHQG-VIFPVBQESA-N	293.160	3.815	50	40	CHGB	
C[C@H](NC(=O)/C(C#N)=C\c1ccsc1)c1ccccc1	59133093	PWYFJLJMFOYSSC-ZENNRRHLSA-N	282.368	3.532	50	40	CHGB	
CC[C@H](C)NC(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl	408800699	OPWBFJQIXVSRCH-CAXXOGMASA-N	297.185	3.815	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)NC2CCCCCC2)s1	2759375	OCJYHRVDTPTREZ-JLHYYAGUSA-N	288.416	3.803	50	40	CHGB	
CN(C(=O)CCl)[C@H](c1ccccc1)c1ccc(F)cc1	68581023	HXGYPNUCNZMVOJ-MRXNPFEDSA-N	291.753	3.612	50	40	CHGB	in-vitro
O=C(CCCCCCl)c1cccc([N+](=O)[O-])c1	43210718	CXAMEISQAGLSPU-UHFFFAOYSA-N	255.701	3.577	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C/[C@@H]3C[C@H]4C=C[C@@H]3C4)nc2c1	106933	ZKASZTPBMXNUTO-CNFZJYDRSA-N	275.355	3.991	50	40	CHGB	
N#C/C(=C\c1ccco1)C(=O)Nc1cccc2ccccc12	5777618	RNUOQNQHELGEHT-SDNWHVSQSA-N	288.306	3.978	50	40	CHGB	
CCCS(=O)(=O)c1ccc(CCl)c2ccccc12	85393798	HBIHAKPGCAPTQY-UHFFFAOYSA-N	282.792	3.762	50	40	CHGB	
Cc1cccc(C)c1C(=O)OC(=O)c1c(C)cccc1C	196239252	XFMPEIBTNAPWGX-UHFFFAOYSA-N	282.339	3.917	50	40	CHGB	
CCCCC(=O)N/N=C/c1ccc(Cl)c(Cl)c1	1704783	BFYLKNFZTVIYBH-OVCLIPMQSA-N	273.163	3.634	50	40	CHGB	
CO[C@H](C(=O)NN=C1CCCCCCC1)c1ccccc1	59383050	WGASAQRSFZSMRS-INIZCTEOSA-N	288.391	3.591	50	40	CHGB	
Clc1ccc2c(CCBr)c[nH]c2c1	77596363	MEUFXXHYUSBPSB-UHFFFAOYSA-N	258.546	3.759	50	40	CHGB	
CC1=CC(C)(C)N(C(=O)[C@H](C)Cl)c2cc(F)ccc21	223823987	UAKMKKOFDRUSCR-JTQLQIEISA-N	281.758	3.982	50	40	CHGB	
N#C/C(=C/c1ccccc1[N+](=O)[O-])c1nc(C2CC2)cs1	13118223	BYXAYZLZNZLKQM-GHXNOFRVSA-N	297.339	3.993	50	40	CHGB	
N#Cc1c(CCl)cc(Cl)n2c1nc1ccccc12	20281774	IFRULIYOBFXFSQ-UHFFFAOYSA-N	276.126	3.751	50	40	CHGB	
N#C/C(=C\c1cccs1)C(=O)Nc1ccc(Cl)cc1	567134	URDSNLVABCEEJF-CSKARUKUSA-N	288.759	3.947	50	40	CHGB	
COc1cc(F)ccc1C(=O)CCCCBr	382707480	UWCNMMPUQSWADD-UHFFFAOYSA-N	289.144	3.582	50	40	CHGB	
C[C@H]1CC[P@](=O)(c2ccccc2)c2ccccc21	1562937	NYXURIMGUCILOG-UGSOOPFHSA-N	256.285	3.508	50	40	CHGB	
O=C(N/N=C1/C[C@H]2C=CC[C@@H]12)c1cccc2ccccc12	4155949	XFOSLVGCLFKGGU-JYTLGYECSA-N	276.339	3.522	50	40	CHGB	
Cc1ccccc1NC(=O)/C(C#N)=C/c1cccs1	5069015	FSWKOKAFGYRRMU-FMIVXFBMSA-N	268.341	3.602	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C\c1ccc(OC(F)F)cc1	17008067	SLFCXYNTKYYXEE-FLIBITNWSA-N	279.286	3.810	50	40	CHGB	
C[C@@H](SCc1ccccc1)C(=O)NN=C1CCCCC1	20248207	AQMMJFLRYCIRGK-CYBMUJFWSA-N	290.432	3.745	50	40	CHGB	
O=C(Cl)C1(Cl)c2ccccc2-c2ccccc21	196177191	HIHRFHOOSIHTOM-UHFFFAOYSA-N	263.123	3.915	50	40	CHGB	
CC(/C=C\c1ccccc1)=N/NC(=O)c1ccccc1	17140922	RUGTZWGRVCCMKI-MTZQHXFQSA-N	264.328	3.506	50	40	CHGB	
ClCC1CCN(CCCc2ccccc2)CC1	103919829	YPAAAZLOUIQXRB-UHFFFAOYSA-N	251.801	3.570	50	40	CHGB	
N#C/C(=C\c1ccc([N+](=O)[O-])o1)c1nc(C2CC2)cs1	4174051	WNSSSNMBILXXBL-WEVVVXLNSA-N	287.300	3.586	50	40	CHGB	
N#C/C(=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2[nH]1	4891428	ZTVALRSSNNLXKO-XFXZXTDPSA-N	290.282	3.535	50	40	CHGB	
CC(C)Oc1ccc(Cl)cc1/C=C/C(=O)Cl	72209048	ARVRNUZNGDPAIZ-ZZXKWVIFSA-N	259.132	3.906	50	40	CHGB	
O=C(N/N=C1\C[C@@H]2CC[C@@H]1C2)c1ccc(Cl)cc1Cl	100538902	RBIYAJLOEXUPBA-AFEFTCMTSA-N	297.185	3.899	50	40	CHGB	
Cc1cc(/C=C(/C#N)C(=O)Nc2ccccc2)cc(C)c1O	33573020	NKQPZUBNOJKLKE-GDNBJRDFSA-N	292.338	3.555	50	40	CHGB	
FC(F)(Br)[C@@H]1CCCC[C@@H]1Br	63067800	MWCUYVZBWZWWKO-RITPCOANSA-N	291.961	3.928	50	40	CHGB	in-vitro
O=C(N/N=C/[C@@H]1CC=CCC1)c1cc2ccccc2cc1O	5019709	HDEOQWBSDUWDHP-KZKLBEMASA-N	294.354	3.617	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccccc2)cc1	5541494	SIFISIXUYPJTDE-PTNGSMBKSA-N	262.312	3.541	50	40	CHGB	
O=C(N/N=C/C=C/c1ccccc1)c1ccccc1Cl	5772410	LZFHPRXQXDTUDW-PXYULHTISA-N	284.746	3.769	50	40	CHGB	
COc1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)[C@@H](C)Cl	223823529	CZQNBTCHGPUOHF-LLVKDONJSA-N	293.794	3.851	50	40	CHGB	
C=C(C)CSC1=C(C#N)[C@@H](c2ccc(C)cc2)CC(=O)N1	278360	YXDDELVDUVCJGC-CQSZACIVSA-N	298.411	3.643	50	40	CHGB	
Cc1occc1C(=O)NN=C1CCC(C(C)(C)C)CC1	371256	XQWIMFCBOPLJMC-UHFFFAOYSA-N	276.380	3.910	50	40	CHGB	
C[C@H]1CC[C@H]2CC(=O)[C@H](Br)C[C@]2(C)[C@@H]1C	5014716	PQFGLHZBYJFPSY-VLLVSFFDSA-N	273.214	3.801	50	40	CHGB	
N#CC(C#N)=Cc1ccc([C@H]2C[C@H]2c2ccccc2)o1	5016955	JMZKNUSHLIIEFS-HOTGVXAUSA-N	260.296	3.981	50	40	CHGB	
COc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc1	13764022	PHULDWBXTSCHFC-PTNGSMBKSA-N	292.338	3.549	50	40	CHGB	
COc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2)cc1C	15012271	OXYHFOBZWXMHLL-PTNGSMBKSA-N	292.338	3.549	50	40	CHGB	
O[C@@H](CCCCl)c1ccc(Br)cc1	34336864	HWAXLMKQPVZTBY-JTQLQIEISA-N	263.562	3.502	50	40	CHGB	in-vitro
Cc1ccc(NC(=O)[C@H](C)Cl)cc1N1CCCCC1	34776720	FXPIMSPNAADFKK-LBPRGKRZSA-N	280.799	3.551	50	40	CHGB	
C[C@@H]1CCc2c(sc(NC(=O)CCCCl)c2C#N)C1	1896063	ICYFQXXJVWRGES-SECBINFHSA-N	296.823	3.702	50	40	CHGB	
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1cccnc1	5612571	BMZJCSYRZWFADJ-MDWZMJQESA-N	297.745	3.589	50	40	CHGB	
Cc1ccc(/C=C/C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	6153313	PDOHDBMVDICPAS-IZZDOVSWSA-N	283.283	3.522	50	40	CHGB	
CCCCCCCCS(=O)(=O)C[C@H](Cl)CCl	98008419	CEMBFVMEGOSKQA-LLVKDONJSA-N	289.268	3.608	50	40	CHGB	
COc1ccc2nc(/C(C#N)=C\c3cccc(C)c3)[nH]c2c1	409393712	ZEGYDBYGMWSMRC-ZROIWOOFSA-N	289.338	3.944	50	40	CHGB	
CCCCOC(=O)c1ccc(NC(=O)CCCCl)cc1	1671454	GYKVALBLRQGYME-UHFFFAOYSA-N	297.782	3.601	50	40	CHGB	
N#CC(C(=O)c1ccccc1Cl)=C1Nc2ccccc2N1	6017187	SJZVKXCSAIUAKT-UHFFFAOYSA-N	295.729	3.795	50	40	CHGB	
O=[N+]([O-])c1ccc(C[C@H](Cl)c2ccccn2)cc1	8581355	DSFZZWIADVRZBV-LBPRGKRZSA-N	262.696	3.512	50	40	CHGB	
BrCc1nc2ccc3scnc3c2s1	85436339	JZYCLJONUXDQED-UHFFFAOYSA-N	285.191	3.801	50	40	CHGB	
CC(C)(CCl)C(=O)c1cc(F)c(F)cc1F	309525860	ZTTBXWKKALEDNL-UHFFFAOYSA-N	250.647	3.552	50	40	CHGB	
Cc1ccc(NNC(=O)/C=C/c2cccs2)c(C)c1	9498827	WHDAHFBXEHJBBV-SOFGYWHQSA-N	272.373	3.521	50	40	CHGB	
Cc1ccccc1CO[C@H](CCl)CBr	110748243	PIMLZSKAGHDFRO-NSHDSACASA-N	277.589	3.514	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2cccc(O)c2)c1C	205655872	CQJNBDOZNPYJDE-DHDCSXOGSA-N	292.338	3.555	50	40	CHGB	
Cc1cccc(C(=O)CCCCBr)c1	382676350	SWQXKDGIMBVZKJ-UHFFFAOYSA-N	255.155	3.743	50	40	CHGB	
O=C(CCCCl)Nc1nc(-c2cccs2)cs1	3178619	FFVPOZIVPDLWFK-UHFFFAOYSA-N	286.809	3.829	50	40	CHGB	
CCc1ccc(/C=C(\C#N)C(=O)C(C)(C)C)cc1[N+](=O)[O-]	13137312	PKNWVDSMDHWVQI-MDWZMJQESA-N	286.331	3.679	50	40	CHGB	
Cc1sc(NC(=O)[C@@H](C)Cl)nc1-c1ccccc1	13609295	TVRBFTQMQIHTOH-MRVPVSSYSA-N	280.780	3.684	50	40	CHGB	
O=C(CCCl)N[C@H](c1ccccc1)c1cccs1	20268661	ABDSLCVYKYKTOH-CQSZACIVSA-N	279.792	3.583	50	40	CHGB	in-vitro
C[C@@H]1CCc2nc(/C(C#N)=C\c3cccnc3)sc2C1	33615384	HXCQSJZUWYQPSE-JYVXZMADSA-N	281.384	3.727	50	40	CHGB	
O=C(Nc1ccc(F)cc1F)c1ccc(CCl)cc1	37342799	ZIJZIEXDGWDLGF-UHFFFAOYSA-N	281.689	3.956	50	40	CHGB	
CC(/C=N\NC(=O)c1ccc(F)cc1)=C\c1ccccc1	30822008	NQIFAIRGRVGRQA-KCVQHHRGSA-N	282.318	3.645	50	40	CHGB	
CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CCl	37832491	UZTQJPXRRVUKFW-UHFFFAOYSA-N	294.609	3.969	50	40	CHGB	
F[C@H]1Oc2ccc(C(Cl)Cl)cc2OC1(F)F	97949886	NJHSVWILEVCSTB-QMMMGPOBSA-N	273.037	3.822	50	40	CHGB	
O=C(OCCc1ccccc1CCl)c1ccc(F)cc1	163594	CVPBLAOXWZHVTF-UHFFFAOYSA-N	292.737	3.964	50	40	CHGB	
CCCC[C@@H](CC)OC(=O)[C@H](Br)CC	1586500	ATDNKTCLYZKBFO-NXEZZACHSA-N	265.191	3.672	50	40	CHGB	
CCCc1cc(C(=O)N/N=C2/C[C@H]3CC[C@H]2C3)cs1	103350449	XTNHGUXNSDTVNM-OULFDTIJSA-N	276.405	3.606	50	40	CHGB	
CCC(=O)Nc1ccc(SC#N)c(C(F)(F)F)c1	374834	RZDIHRDJEOZFRD-UHFFFAOYSA-N	274.267	3.627	50	40	CHGB	
CO[C@@H]1OO[C@@H](OC)c2ccccc2-c2ccccc21	1685912	OJAUEKPDFNTHFB-HZPDHXFCSA-N	272.300	3.605	50	40	CHGB	
N#C/C(=C\c1c2ccccc2cc2ccccc12)C(=O)O	12810626	ZXAZCYZCXWAJIP-GXDHUFHOSA-N	273.291	3.985	50	40	CHGB	
Cc1ccc(C(C)C)c(OCCBr)c1	19471411	NISJXMUGXGXKBZ-UHFFFAOYSA-N	257.171	3.892	50	40	CHGB	
CC(C)CCOC(=O)/C(C#N)=C/c1c[nH]c2ccccc12	4821835	SJLJYDTYSXNOFR-UKTHLTGXSA-N	282.343	3.664	50	40	CHGB	
CC(C)(C)OC(=O)N1CCCC[C@@H]1CCBr	89064097	ZAYSXLJZWWIAMZ-SNVBAGLBSA-N	292.217	3.561	50	40	CHGB	
Cc1cc(F)ccc1C(=O)CCCCBr	382693010	JMYMWJHIQKNVJK-UHFFFAOYSA-N	273.145	3.882	50	40	CHGB	
Cc1cc(C(=O)CCl)c(C)n1CCc1cccs1	4205946	NKJXYLWJDFEUGM-UHFFFAOYSA-N	281.808	3.831	50	40	CHGB	
CCOc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)o2)cc1	6947291	ODKVMQVHHYLHHD-JLHYYAGUSA-N	296.326	3.532	50	40	CHGB	
ClCCc1c[nH]c2cccc(Br)c12	228914077	CKLLVDIFXKBLIO-UHFFFAOYSA-N	258.546	3.712	50	40	CHGB	
COC1=C/C(=C(\C#N)c2ccc(Cl)cc2)C=C/C1=N/O	5742456	OXAAYZHIANGJNS-QLBXLFAUSA-N	286.718	3.547	50	40	CHGB	
O=C(CCl)Nc1ccc2oc3ccccc3c2c1	3342673	AIYXMZGLNRCQGM-UHFFFAOYSA-N	259.692	3.763	50	40	CHGB	
CC1=CC(=C(C#N)C#N)C=C(C)N1CCc1ccccc1	1463401	CAGCIWSEZUIULM-UHFFFAOYSA-N	275.355	3.696	50	40	CHGB	
CCC[C@@H]1[C@H](/C(C)=N/NC(N)=O)C1(CCC)CCC	33932886	YUXVMBQTOSZKNO-GWMMYCTHSA-N	267.417	3.663	50	40	CHGB	
CC(C)NC(=O)/C(C#N)=C/c1ccc(-c2ccccc2F)o1	8078241	RGXGXYYJVQBPRX-FMIVXFBMSA-N	298.317	3.517	50	40	CHGB	
CC[C@@H](C)c1ccc2nc(NC(=O)CCl)sc2c1	20131816	AYFSSHQOHDPCIX-MRVPVSSYSA-N	282.796	3.987	50	40	CHGB	
COc1cccc2c1[C@@H]1C=C[C@H]2[C@H]2[C@@H](Cl)[C@@H](Cl)[C@H]12	104286182	VREJDJQVXUVOSX-YPMQNCMRSA-N	281.182	3.907	50	40	CHGB	
Cc1cccc(/C=N/NC(=O)[C@@H](C)Sc2ccccc2)c1	408777901	LKAHITSSYZMVAQ-CRRKTRLDSA-N	298.411	3.626	50	40	CHGB	
CC(=O)Oc1ccccc1C(=O)[C@H](Cl)c1ccccc1	575362020	VKVQYUHCJBINBY-OAHLLOKOSA-N	288.730	3.775	50	40	CHGB	
CCCOC(=O)c1ccc(-c2ccc(C(=O)Cl)o2)cc1	5952081	YBIHBXWGZOKFJT-UHFFFAOYSA-N	292.718	3.892	50	40	CHGB	
CC(C)c1ccc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1	482937	VSSPJAYESHEVOH-UDWIEESQSA-N	298.361	3.642	50	40	CHGB	
CC(C)c1cc(C(=O)N/N=C2/C[C@H]3CC[C@H]2C3)cs1	103656216	ILCZDEGBCZGSGZ-TXDDRFEGSA-N	276.405	3.777	50	40	CHGB	
Cc1ccc(/C=C(\C#N)c2nc(O)c3ccccc3n2)cc1	3899772	PYIIRKHMTUYKJM-GXDHUFHOSA-N	287.322	3.708	50	40	CHGB	
COc1c(Br)cc(Cl)cc1/C=C/C#N	6453519	KEPKYUGZWHGIDN-NSCUHMNNSA-N	272.529	3.648	50	40	CHGB	
CCOc1ccc(/C=C(\C#N)c2ccccn2)cc1OC	7155249	KAAGPVHIRBZXBF-GXDHUFHOSA-N	280.327	3.553	50	40	CHGB	
CCCc1ccc(/C(C)=N/NC(=O)c2cccc(F)c2)cc1	5470266	ZMQLVCGFTOHCGK-DEDYPNTBSA-N	298.361	3.932	50	40	CHGB	
CCOC(=O)[C@H](Br)c1cccc2ccccc12	39647851	KDAKWXQNGGIRDK-CYBMUJFWSA-N	293.160	3.839	50	40	CHGB	
CCCOc1ccc(C(=O)N/N=C(\C)c2ccccc2)cc1	216064444	YCHSXJBTTXUPAO-XMHGGMMESA-N	296.370	3.629	50	40	CHGB	
Br[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@](Br)(C3)C2	255003826	BPJZBMGMBABTDL-WSXYFGSUSA-N	294.030	3.724	50	40	CHGB	
CSC(=C(C#N)C#N)[C@H]1CCCCC[C@@H]1C(C#N)C#N	5527641	ARJANKKZJVXFRJ-KGLIPLIRSA-N	284.388	3.511	50	40	CHGB	
Cc1cc(/C=C(\C#N)C(=O)O)c(C)n1C1CCCCC1	3300682	HWBTWVUHTVFVLY-NTEUORMPSA-N	272.348	3.602	50	40	CHGB	
O=C(NN=C1CCCCC1)c1ccccc1-n1cccc1	6367670	CQJUZTSFAKPPDQ-UHFFFAOYSA-N	281.359	3.527	50	40	CHGB	
Cc1ccc(C)c(OCC(=O)NN=C2CCCCCC2)c1	8182617	GLEJDNWAEJLUOB-UHFFFAOYSA-N	288.391	3.509	50	40	CHGB	
COc1ccc([C@H](Br)C(F)(F)F)cc1	34563442	OOCARIDHXMGEMX-QMMMGPOBSA-N	269.060	3.694	50	40	CHGB	in-vitro
CCCC[C@H](I)CC(F)(F)F	71624448	RVZKLBTZKWTBRD-LURJTMIESA-N	280.071	3.933	50	40	CHGB	
O=C(CCl)Nc1cccc(CSc2ccccn2)c1	47843825	OYHVKCOATSONJM-UHFFFAOYSA-N	292.791	3.551	50	40	CHGB	in-vitro
CCCCCCCCCOC(=O)CBr	1584028	CTAPFXJABKRLIA-UHFFFAOYSA-N	265.191	3.675	50	40	CHGB	
CCOc1cc(/C=C(\C#N)C(=O)C(C)C)cc(Cl)c1O	97152358	YDBYBEQCZDYKJG-VZUCSPMQSA-N	293.750	3.576	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)c2ccc3c(c2)OCO3)cc1	44028666	ADPAWWCVNIVLPP-OVCLIPMQSA-N	291.306	3.514	50	40	CHGB	
C[C@](Cl)(CSCCCl)C(=O)Nc1ccccc1	5534714	RKIPNDOUPAEFIV-LBPRGKRZSA-N	292.231	3.595	50	40	CHGB	
COc1ccccc1C(=O)N/N=C/C(C)=C/c1ccccc1	4544136	AWXPBXXQWLHLCC-QQWZAAIYSA-N	294.354	3.514	50	40	CHGB	
Cc1ccc(-c2nc(NC(=O)CCl)sc2C)cc1	5753155	CQPLYFZRBXXXJH-UHFFFAOYSA-N	280.780	3.604	50	40	CHGB	
ClP(Cl)c1ccc(Br)cc1	100289219	OFKNIKNNOIMRIH-UHFFFAOYSA-N	257.882	3.864	50	40	CHGB	
C[C@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1ccc(Cl)cc1	100387731	OJELTWDIHHRBQK-SUBNYSPWSA-N	290.794	3.616	50	40	CHGB	
O=C(N/N=C\c1ccc(Cl)s1)Nc1ccccc1	408968294	XZVKSMYHNGREEP-ZSOIEALJSA-N	279.752	3.557	50	40	CHGB	
COc1cc(C)ccc1NC(=O)/C(C#N)=C/c1ccccc1	251424	ATGNPLXQGBUABR-RVDMUPIBSA-N	292.338	3.549	50	40	CHGB	
CC(C)SSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	1626931	NIHIVDGWEUZCEL-UHFFFAOYSA-N	274.323	3.652	50	40	CHGB	
CCC/C(=N\NC(=O)c1ccoc1C)c1ccc(C)s1	5792058	BNQQOVMVZIYSSC-DTQAZKPQSA-N	290.388	3.892	50	40	CHGB	
O=C(Cl)c1cc([N+](=O)[O-])ccc1NC1CCCCC1	40546133	LAEOZKOBUHZKRA-UHFFFAOYSA-N	282.727	3.718	50	40	CHGB	
COc1ccc2ccccc2c1CCBr	348829	LDGAEWCTZVNYEJ-UHFFFAOYSA-N	265.150	3.786	50	40	CHGB	
C[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1ccc(Cl)cc1	17022537	OJELTWDIHHRBQK-GHYFRNLBSA-N	290.794	3.616	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)c(C)c1	33661869	VTAJSOSWLMNCRG-YBEGLDIGSA-N	293.322	3.766	50	40	CHGB	
O=C([C@H](Cl)c1ccccc1)N1CCc2ccccc21	37009285	PCTFVGGNARKAKP-OAHLLOKOSA-N	271.747	3.556	50	40	CHGB	
CCc1cc(Br)ccc1NC(=O)[C@@H](C)Cl	88125396	MBTIIBMMDFZMKK-SSDOTTSWSA-N	290.588	3.577	50	40	CHGB	
C[C@@H](Cl)C(=O)N(c1ccccc1)C1CCCCC1	96029379	BHWXYSYRGQKPJH-GFCCVEGCSA-N	265.784	3.980	50	40	CHGB	
COc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1F	127010266	OBYJNPOYTAGREY-CQSZACIVSA-N	278.710	3.997	50	40	CHGB	
Cc1ccc(/C=C(/C#N)c2cccc(C#N)c2)cc1[N+](=O)[O-]	408566674	IIVSLGUZGHFWII-APSNUPSMSA-N	289.294	3.839	50	40	CHGB	
CC(=O)Oc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	575362297	SKXDHRSKVSFHEZ-OAHLLOKOSA-N	288.730	3.775	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C/c1ccc(F)cc1	1624759	PAKACQRRNAIPPQ-UKTHLTGXSA-N	283.239	3.956	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1nc(-c2ccc(F)cc2)cs1	3268052	ZCNCSDCHEGQCSV-ZETCQYMHSA-N	284.743	3.515	50	40	CHGB	
N#Cc1c(NC(=O)CCCl)sc2c1CCCCCC2	5897516	VTKAMOBGLIMMQL-UHFFFAOYSA-N	296.823	3.846	50	40	CHGB	
CCC1CCC(=NNC(=O)C2CCCCC2)CC1	5917985	TYZUSJGUQSVFQE-UHFFFAOYSA-N	250.386	3.639	50	40	CHGB	
CC(C)(C)OC(=O)N/N=C1/CCCCc2ccccc21	35772557	BNGWELBHDGWILF-VKAVYKQESA-N	274.364	3.642	50	40	CHGB	
FC(F)(Br)[C@H]1CCCC[C@@H]1Br	63067802	MWCUYVZBWZWWKO-WDSKDSINSA-N	291.961	3.928	50	40	CHGB	in-vitro
CCC(C)(C)C1CCC(=NNC(=O)c2ccccn2)CC1	5791982	SDHLCYFJNGXKQL-UHFFFAOYSA-N	287.407	3.794	50	40	CHGB	
C[C@H](Cl)C(=O)N(Cc1ccccc1)Cc1ccccc1	6566687	FIPMPJYWTAAJRY-AWEZNQCLSA-N	287.790	3.843	50	40	CHGB	
CCN(CC)[P+](CC)(c1ccccc1)c1ccccc1	100869140	LMRNOMUMENWVOF-UHFFFAOYSA-N	286.379	3.932	50	40	CHGB	
CC(C)(C)OC(=O)NN=C1c2ccccc2-c2ccccc21	3574680	DVAPBTQJCHMXTJ-UHFFFAOYSA-N	294.354	3.944	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)c2ccc(C)c(Cl)c2)s1	409051877	NVRQMGYKBUGSAE-LZYBPNLTSA-N	292.791	3.782	50	40	CHGB	
C[C@H](Cl)C(=O)c1ccc(Br)c(Cl)c1	238423037	DYJKGWBUIRXIHI-YFKPBYRVSA-N	281.964	3.913	50	40	CHGB	
Brc1cccc([C@@H]2C[C@H]2Br)c1	252493609	NDUYKALWNBEPOW-DTWKUNHWSA-N	275.971	3.700	50	40	CHGB	
O=C(CCCCl)c1ccc(OC(F)(F)F)c(F)c1	575361064	PWHSGNGSWNEQHG-UHFFFAOYSA-N	284.636	3.926	50	40	CHGB	
CC(C)Oc1cccc(C(=O)C(C)(C)CCl)c1	575357406	HQLHHXMWLDSCQP-UHFFFAOYSA-N	254.757	3.922	50	40	CHGB	
Cc1cc(C)c(/C=N/NC(=O)Nc2ccccc2)c(C)c1	357735	VOGJOUAIHPQQHJ-WOJGMQOQSA-N	281.359	3.767	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/c2ccccc2OC(C)C)cc1	44062016	PCFQTESDBGEGBJ-XDHOZWIPSA-N	296.370	3.546	50	40	CHGB	
CC(C)Cn1c(CCCCl)nc2ccccc21	225296704	IEYYDOIEHRBFPM-UHFFFAOYSA-N	250.773	3.864	50	40	CHGB	
O=C(COc1ccc(Cl)cc1)NN=C1CCCCCC1	5715440	LYICETNVRXRWRE-UHFFFAOYSA-N	294.782	3.545	50	40	CHGB	
O=C(NNc1cccc(Cl)n1)Nc1ccccc1Cl	480140	WUEOWHUDHODOPT-UHFFFAOYSA-N	297.145	3.537	50	40	CHGB	
CC(=C/c1ccccc1)/C=C(\C#N)C(=O)Nc1nccs1	95949633	ORUGYQRMTSXOIF-SPEXVAAVSA-N	295.367	3.635	50	40	CHGB	
N#C/C(=C\c1ccccc1[N+](=O)[O-])c1ccc(F)cc1	1077774	RXDKVYGZOZXDFA-UKTHLTGXSA-N	268.247	3.798	50	40	CHGB	
CC(C)(C)C1CCC(NCCBr)CC1	6650855	PURVBFCEGSZURJ-UHFFFAOYSA-N	262.235	3.576	50	40	CHGB	
N#Cc1cccc2c1[C@H]1C=C[C@H]2[C@H]2[C@H](Cl)[C@H](Cl)[C@H]12	104286166	QYAXVGYQBFVYCK-GURSMSNASA-N	276.166	3.770	50	40	CHGB	
CCN(CC)CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1=O	170024963	UEPOKNWIWRACBZ-CQSZACIVSA-N	297.515	3.618	50	40	CHGB	
CC(C)(C)[Si](C)(C)OC[C@H](N)c1ccccc1	195944273	RMLOPQZAASLABO-ZDUSSCGKSA-N	251.446	3.708	50	40	CHGB	
Cc1nn(Cc2ccccc2)c(Cl)c1CCl	36379548	PTQJZIKKIGXUSH-UHFFFAOYSA-N	255.148	3.632	50	40	CHGB	in-vitro
O=[N+]([O-])c1cccc(C(F)(F)F)c1CBr	39167907	WOHIRSIRDGJACD-UHFFFAOYSA-N	284.031	3.509	50	40	CHGB	
Cc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc(C)c1O	15013758	PLFBKYCGJUTXTE-NTEUORMPSA-N	289.338	3.950	50	40	CHGB	
Cc1cc(Br)ccc1C(=O)[C@@H](C)Cl	238426064	QAQRGCRNKLKTJG-SSDOTTSWSA-N	261.546	3.568	50	40	CHGB	
O=C(NNc1ccccc1Cl)Nc1ccccc1F	12770193	MELSRDWKUKMKKY-UHFFFAOYSA-N	279.702	3.628	50	40	CHGB	
COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)[C@@H](C)Cl	223826746	VGIGHTUTSSDBBN-WDEREUQCSA-N	295.810	3.941	50	40	CHGB	
CC(C)c1ccc(C(=O)N/N=C/[C@@H]2C[C@H]3C=C[C@@H]2C3)cc1	225607049	DSGUKYIQVYQZRD-KWJFXIPUSA-N	282.387	3.738	50	40	CHGB	
Cc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1	495935	MMSNMLBBZACDIP-XNTDXEJSSA-N	264.284	3.967	50	40	CHGB	
Cc1ccc(/C=C(/C#N)C(=O)N[C@@H](C)c2ccccc2)s1	2759235	DPSSIMHMSDBJGS-OJNRTJSBSA-N	296.395	3.841	50	40	CHGB	
CC(C)(C)c1ccc(C(=O)N/N=C2/C[C@H]3C=CC[C@@H]23)cc1	4156317	LGKXEELKBQTQFZ-YOUCSZFUSA-N	282.387	3.666	50	40	CHGB	
CC(=C/c1ccccc1)/C=N/NC(=O)c1cccc(F)c1	34697491	WDIYULVZPFFRFS-TZLNKHHCSA-N	282.318	3.645	50	40	CHGB	
O=C(Cl)c1ccc2oc(-c3ccccc3)nc2c1	45920169	WEWYWLDIPDDNKX-UHFFFAOYSA-N	257.676	3.874	50	40	CHGB	
CC(C)=CCP(=O)(c1ccccc1)c1ccccc1	98175045	CRDSOWMLWLMGDP-UHFFFAOYSA-N	270.312	3.967	50	40	CHGB	
Cc1c(Cl)cc(Cl)c(OCC(=O)Cl)c1C	217709566	LQEMIFASLYIXTB-UHFFFAOYSA-N	267.539	3.754	50	40	CHGB	
Clc1ccccc1-c1cc(CBr)on1	57568329	GXWRVIHWVWKODF-UHFFFAOYSA-N	272.529	3.890	50	40	CHGB	in-vitro
CCCCCCCCS(=O)(=O)CCCBr	100241630	NLJJOISMZKHIPB-UHFFFAOYSA-N	299.274	3.547	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1nc2c(Cl)cc(F)cc2s1	20131971	RTYIEUHSVJMYMV-SCSAIBSYSA-N	293.150	3.655	50	40	CHGB	
CC(/C=C/c1ccccc1)=N\NC(=O)CCc1ccccc1	13477451	WJKFKHGPKXYWII-QHRGAKLKSA-N	292.382	3.825	50	40	CHGB	
O=C(CSc1ccc(Cl)cc1)NN=C1CCCCC1	7993696	QKUOOSXWOGQDOF-UHFFFAOYSA-N	296.823	3.868	50	40	CHGB	
Fc1c(F)c(F)c([C@@H](F)CBr)c(F)c1F	95470365	DTLMZZHYWHCEJO-REOHCLBHSA-N	293.004	3.788	50	40	CHGB	
Fc1cc(CBr)c(F)cc1CBr	103533983	DJAWYRSXOPBEPK-UHFFFAOYSA-N	299.940	3.755	50	40	CHGB	
Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)C2(CC2)[C@H]1Cl	252515453	KCKKTTHXJDJMEK-ZYNSJIGGSA-N	282.425	3.817	50	40	CHGB	
COC(=O)c1ccccc1C(=O)[C@@H](Cl)c1ccccc1	575362538	WKNCLAMESVOUFJ-AWEZNQCLSA-N	288.730	3.636	50	40	CHGB	
Cc1ccsc1/C=C(\C#N)C(=O)NC1CCCCCC1	2768079	NAIXFENTPCFECA-JLHYYAGUSA-N	288.416	3.803	50	40	CHGB	
CC(C)c1ccc2nc(NC(=O)[C@H](C)Cl)sc2c1	20132045	FNPCFXOCKOMQJW-QMMMGPOBSA-N	282.796	3.986	50	40	CHGB	
C[C@H]1C[C@@H](Br)[C@H](Br)[C@H](C)[C@@H]1C	104102917	WXAASQRFNWAVIQ-XDQCBXAXSA-N	284.035	3.825	50	40	CHGB	
COc1ccc(C(=O)/C(C#N)=C\c2ccccc2C)cc1	72120190	JARIIYODWDEXJA-WJDWOHSUSA-N	277.323	3.794	50	40	CHGB	
Clc1cc(Cl)cc(C#CCBr)c1	95632910	LLGGMFDRIHRJOH-UHFFFAOYSA-N	263.949	3.740	50	40	CHGB	
CCCCNC(=O)/C(C#N)=C/c1cccc(Cl)c1Cl	3616713	FFIUEELIPPRELP-DHZHZOJOSA-N	297.185	3.817	50	40	CHGB	
C[C@@H](Cl)[C@@H](Cl)C(=O)Nc1cccc(Cl)c1	4852103	PHRJUUFQAZPKIY-HZGVNTEJSA-N	266.555	3.513	50	40	CHGB	
Cc1cccc(C(=O)N/N=C2\C[C@H]3CC[C@@]2(C)C3(C)C)c1	100144491	DTVCSPOJCVCHDC-DAQWZKQOSA-N	284.403	3.927	50	40	CHGB	
C[C@@H](Cl)C(=O)N[C@H](C)c1ccc2ccccc2c1	62132638	FDSDKXVASPHSSY-GHMZBOCLSA-N	261.752	3.644	50	40	CHGB	in-vitro
CCOc1cc(/C=C(/C#N)c2cccc(C#N)c2)ccc1O	408566512	HDIGGIADDWFZDH-PXNMLYILSA-N	290.322	3.727	50	40	CHGB	
Cc1cc(Br)ccc1OCCCCl	63061889	XCDMTHKXXRYLNS-UHFFFAOYSA-N	263.562	3.765	50	40	CHGB	
CC(C)c1cc(C(=O)N/N=C2\C[C@H]3C=CC[C@H]23)cs1	17007338	FSRQMSHCEYVDGL-HHGHOZCESA-N	274.389	3.553	50	40	CHGB	
CCc1ccc(C(=O)NN=C2CCCCCC2)s1	15934308	BNRASFXGTQPTCI-UHFFFAOYSA-N	264.394	3.751	50	40	CHGB	
O=C(NN=C1CCCCCC1)c1cccc(Cl)c1	5568605	ZGWFWAHJEXFDHX-UHFFFAOYSA-N	264.756	3.780	50	40	CHGB	
O=C(N/N=C\c1ccc(Cl)cc1Cl)c1ccccc1	16970301	KUBURENDIYLFFZ-MFOYZWKCSA-N	293.153	3.757	50	40	CHGB	
CN(NC(=O)Cc1ccc2ccccc2c1)c1ccccc1	10737526	VPLJPPJFGIWVPA-UHFFFAOYSA-N	290.366	3.550	50	40	CHGB	
CC(=C/c1ccccc1)/C=N/NC(=O)NC1CCCCC1	3291516	OUECPJOXLFMCPS-FGFUYGETSA-N	285.391	3.708	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2	39946621	AHRPZVGMUBGAFT-JTQLQIEISA-N	295.766	3.684	50	40	CHGB	in-vitro
Cc1ccc(Cl)c(NC(=O)[C@@H](C)Cl)c1Cl	19426293	NURIKTZEBIXLAC-ZCFIWIBFSA-N	266.555	3.868	50	40	CHGB	in-vitro
N#CC(C#N)=Cc1ccccc1OCc1ccccc1C#N	38536793	IVEMIOQXGXITPA-UHFFFAOYSA-N	285.306	3.568	50	40	CHGB	
S=C=NCc1ccc(Br)cc1Cl	1776010860	DWLRUWKYACGIRA-UHFFFAOYSA-N	262.559	3.705	50	40	CHGB	
N#CC(C(=O)Nc1ccc(Cl)cc1)=C1CCCC1	127268	SOJSVLLSWSLOPD-UHFFFAOYSA-N	260.724	3.673	50	40	CHGB	
CCCCCCCC(=O)N/N=C/[C@H]1C[C@@H]2C=C[C@H]1C2	100937109	VUYDLHBJUGQUQY-YGCHGVGZSA-N	262.397	3.661	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1)c1ccc(Cl)s1	5162894	BFZTUQSHBKYDIG-OQLLNIDSSA-N	278.764	3.556	50	40	CHGB	
N#C/C=C/c1ccccc1OCc1ccccc1C#N	6251815	RICAKKVPKXPFCQ-WEVVVXLNSA-N	260.296	3.674	50	40	CHGB	
C[C@H]1CCC[C@H](C)N1C(=O)c1ccc(CCl)cc1	159489	MNWWXFPCHXGIGF-RYUDHWBXSA-N	265.784	3.829	50	40	CHGB	
CCc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)s1	2759282	GMHPVTXQBASPMP-GXDHUFHOSA-N	296.395	3.534	50	40	CHGB	
C[C@@H](Oc1ccc(/C=C(\C#N)c2ccccc2)cc1)C(=O)O	39557374	OQRWGKCJSJZUGM-KWWJGWKXSA-N	293.322	3.603	50	40	CHGB	
CC[C@H](Br)C(=O)N(Cc1ccccc1)C(C)C	61487637	PYXIFHNFWFYJSI-ZDUSSCGKSA-N	298.224	3.597	50	40	CHGB	
CCCCc1ccc(C#CCBr)cc1	95633271	YVZBBYDSZGZHBN-UHFFFAOYSA-N	251.167	3.776	50	40	CHGB	
BrCC[C@@H](Br)C1CCCC1	242548611	LPFOKZWUDWROBZ-MRVPVSSYSA-N	270.008	3.725	50	40	CHGB	
Cc1cc(C(F)(F)F)c(C#N)c(SCCl)n1	162988	VIRWYNOSGKHJKP-UHFFFAOYSA-N	266.675	3.569	50	40	CHGB	
Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccc(F)cc1	295213	YWSMIZCWZLGALP-UHFFFAOYSA-N	265.291	3.664	50	40	CHGB	
COC(=O)c1ccc(N/C=C(\C#N)c2ccsc2)cc1	4038779	YJZSWEJOLLBGCL-UKTHLTGXSA-N	284.340	3.511	50	40	CHGB	
CC(C)(C)c1ccc(C(=O)N/N=C2/C[C@@H]3C=CC[C@@H]23)cc1	4156319	LGKXEELKBQTQFZ-UBSPPKPUSA-N	282.387	3.666	50	40	CHGB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)Cc1ccccc1)C2	104801057	SROCZDHTWXKAGL-JPDWSRQKSA-N	284.403	3.548	50	40	CHGB	
N#CC(C#N)=Cc1ccccc1OCCOc1ccccc1	4182032	LWRHTAFMNBBMGF-UHFFFAOYSA-N	290.322	3.575	50	40	CHGB	
BrCCC1(CCBr)CCC1	100257947	MVHWISASIDUDAD-UHFFFAOYSA-N	270.008	3.727	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C\c1ccc(Cl)c([N+](=O)[O-])c1	35622952	CPBYONAMSWENHC-POHAHGRESA-N	292.722	3.770	50	40	CHGB	
Cc1ccc(C(=O)Oc2ccc(C=C(C#N)C#N)cc2)cc1	40968217	VMFFIBGYGKQNLQ-UHFFFAOYSA-N	288.306	3.645	50	40	CHGB	
Oc1ccc(OC(F)(F)[C@H](F)Cl)c(Cl)c1	15442337	PCFFDWWKURUDNH-ZETCQYMHSA-N	261.026	3.552	50	40	CHGB	
Cc1cc2c(cc1/C=C(/C#N)c1ccccc1F)OCO2	6233365	MYZQFINGFOTSPO-QPEQYQDCSA-N	281.286	3.927	50	40	CHGB	
ClCc1nc2cc(Br)ccc2s1	34247207	XKSOYDLJFUNDMD-UHFFFAOYSA-N	262.559	3.798	50	40	CHGB	
CCN(Cc1cc(Cl)ccc1Cl)C(=O)CCl	79418657	CWKCGPUPIKWOBK-UHFFFAOYSA-N	280.582	3.581	50	40	CHGB	
O=C(NC[C@H]1C[C@H]2CC[C@H]1C2)[C@H](Cl)c1ccccc1	245225351	STHHGXBIOQJCIL-SPWCGHHHSA-N	277.795	3.519	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2)cc1C	98240	KRAJRFLUSDTDEW-LFIBNONCSA-N	276.339	3.849	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C\c1ccc(OC)cc1	31830053	HXFBTHLWCBGXIF-UVTDQMKNSA-N	295.275	3.826	50	40	CHGB	
O=C(Cl)c1ccc2cc(Br)ccc2c1	113305101	CZPOKTBIKWSWIP-UHFFFAOYSA-N	269.525	3.981	50	40	CHGB	
COc1ccc(-c2nc3cc(C(=O)Cl)ccc3o2)cc1	218719543	FHSCYIAQFJINTP-UHFFFAOYSA-N	287.702	3.882	50	40	CHGB	
Cc1nc(-c2ccccc2)ccc1C(=O)CBr	4290717	VEOXSIQFNOBUNS-UHFFFAOYSA-N	290.160	3.635	50	40	CHGB	
CCCOc1ccccc1/C=N/NC(=O)c1ccc(C)cc1	1880699	XPUOFCFAZPRKME-CPNJWEJPSA-N	296.370	3.548	50	40	CHGB	
N#CC1=C(N)Oc2ccccc2[C@H]1c1ccccc1Cl	7516547	YDYOOZXZVYBQGL-OAHLLOKOSA-N	282.730	3.558	50	40	CHGB	
CN(C)c1ccc(-c2ccc(C=C(C#N)C#N)s2)s1	16186592	MAACKGDCFNZTRW-UHFFFAOYSA-N	285.397	3.973	50	40	CHGB	
COc1ccccc1/C=C(/C#N)C(=O)Nc1ccc(C)cc1	59484071	MDOMEIOIEADZPF-PTNGSMBKSA-N	292.338	3.549	50	40	CHGB	
CC(C)(CCl)C(=O)OCc1ccc(Cl)cc1	2659937	PCZMHYIREXTNPQ-UHFFFAOYSA-N	261.148	3.648	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(Br)cc1)C(C)(C)C	4599386	DKVJNKPYKNMDBY-OQLLNIDSSA-N	297.196	3.601	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1C	6281259	UKQQTDWIKCHJCQ-DHDCSXOGSA-N	294.310	3.976	50	40	CHGB	
CCCC[C@@H](Br)CCBr	116893950	YSHNCQWGGQDYBI-SSDOTTSWSA-N	257.997	3.725	50	40	CHGB	
CC(C)(C)C[C@H](Br)CCBr	252506623	WBRZFMGUKVATBS-SSDOTTSWSA-N	272.024	3.971	50	40	CHGB	
C#CCOc1ccc(/C=C(\C#N)c2ccc(OC)cc2)cc1	408583589	VPHHVEZQYKOLRZ-GHRIWEEISA-N	289.334	3.771	50	40	CHGB	
N#C/C(=C(\O)Cc1ccccc1)c1nc2ccccc2[nH]1	101926956	PGVUSPKHZGDORP-DTQAZKPQSA-N	275.311	3.598	50	40	CHGB	aggregator
CCC(C)(C)OOC(C)(C)C#C[C@@](C)(O)c1ccccc1	2289091	GACAOSBIOOQRIN-GOSISDBHSA-N	290.403	3.813	50	40	CHGB	
CCCCCC1=CCC/C1=N\NC(=O)c1ccco1	8043696	ADQANDOFYWTEIZ-DTQAZKPQSA-N	260.337	3.666	50	40	CHGB	
CCc1cccc2cc(C(=O)CBr)oc12	34396392	GZVODMPZURRTSL-UHFFFAOYSA-N	267.122	3.573	50	40	CHGB	in-vitro
Cc1cc(C(=O)[C@H](C)Cl)c(C)n1-c1ccccc1	2615921	JZNKVNMEXHKRJL-NSHDSACASA-N	261.752	3.904	50	40	CHGB	
CC(C)C(=O)/C(C#N)=C/c1cnn(-c2ccc(Cl)cc2)c1	44027106	PWIBDYQIXRHUBW-NTUHNPAUSA-N	299.761	3.658	50	40	CHGB	
COc1ccc(C(F)(F)F)cc1C(=O)[C@@H](C)Cl	71445316	VUSCAVHVRNXOMX-ZCFIWIBFSA-N	266.646	3.524	50	40	CHGB	
Cc1ccc(-c2noc(/C(C#N)=C\c3cccnc3)n2)cc1	96669716	DVFLAQRZCZNIDA-DHDCSXOGSA-N	288.310	3.504	50	40	CHGB	
CCCCCC(=O)N/N=C(\C)c1ccc(CC)s1	4646733	LKFLRLDAXOUXNS-RVDMUPIBSA-N	266.410	3.731	50	40	CHGB	
CCC/C(=N\NC(=O)c1ccccc1)c1ccccc1	12403611	LIMYTIVNYGQDKY-FBMGVBCBSA-N	266.344	3.621	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2cccs2)c(C)c1	3570557	CMTZKSSDJXOGPP-UKTHLTGXSA-N	282.368	3.911	50	40	CHGB	
CC(C)(C)C(=O)[C@@H](Cl)Oc1ccc(Cl)cc1	5351313	SJEOCSMLOPQAFS-NSHDSACASA-N	261.148	3.899	50	40	CHGB	
FC(F)(F)c1cccc(OCCCBr)c1	34489810	IJXNDTUEYXZHEY-UHFFFAOYSA-N	283.087	3.869	50	40	CHGB	
Cc1cccc(NC(=O)c2ccc(CCl)cc2)c1	37342710	QVIYGKYFWSQMBT-UHFFFAOYSA-N	259.736	3.986	50	40	CHGB	
CC(C)(C#Cc1cc(F)cc(F)c1)O[Si](C)(C)C	575180631	NDLHBUQEQAEEKL-UHFFFAOYSA-N	268.379	3.946	50	40	CHGB	
CCCC/C(C)=N/NC(=O)c1ccccc1Br	4964461	QNZIAPPSIJXJTD-XNTDXEJSSA-N	297.196	3.745	50	40	CHGB	
CCCOc1ccc(Cl)cc1/C=C/C(=O)Cl	72209051	YINSWTDDJZGWJT-ZZXKWVIFSA-N	259.132	3.907	50	40	CHGB	
C[C@H](CBr)Oc1ccc(Br)cc1	41483830	SMYAOPQQCAGIJB-SSDOTTSWSA-N	293.986	3.611	50	40	CHGB	
ClCc1nc2c(Br)cccc2s1	95950063	QOMCFBDFLOKQFT-UHFFFAOYSA-N	262.559	3.798	50	40	CHGB	
Cc1ccc(SSCCCC[S@](=O)O)cc1	17190147	HBASDPFIMIFARA-UHFFFAOYSA-N	276.448	3.737	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2cccs2)cc1C	5746936	RRZLKUYZDBONPP-UKTHLTGXSA-N	282.368	3.911	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C\c1c[nH]nc1-c1ccccc1	17008128	YKHMXJMYOJYTPK-LCYFTJDESA-N	279.343	3.599	50	40	CHGB	
CCCCNC(=O)/C(C#N)=C\c1ccccc1C(F)(F)F	35684683	SFUKIBFZULIMPS-XFXZXTDPSA-N	296.292	3.529	50	40	CHGB	
N#Cc1cccc(C(=O)CCCCCBr)c1	309369830	RMMCYODZGQRJFF-UHFFFAOYSA-N	280.165	3.696	50	40	CHGB	
O=C(CCCCBr)c1ccc(F)c(F)c1	382703829	QRJKIGMPGXJLLX-UHFFFAOYSA-N	277.108	3.713	50	40	CHGB	
CC/C(C)=N/NC(=O)CCSc1ccc(Cl)cc1	408719901	OZYYZHRNGWPUCX-XNTDXEJSSA-N	284.812	3.724	50	40	CHGB	
Clc1cccc(OCCBr)c1Cl	19517811	VUTZYDRCILNUAC-UHFFFAOYSA-N	269.953	3.767	50	40	CHGB	
CC[N+](CC)(CC)CCCCCCBr	2510862	CTYOMBPIMMEMOK-UHFFFAOYSA-N	265.259	3.818	50	40	CHGB	in-vitro
COC1(c2ccccc2)[C@H]2CCC[C@H]1C2Br	100547447	PVKNBKWXMADOSB-FEPKRQSRSA-N	281.193	3.722	50	40	CHGB	
Clc1cc2c(cc1Cl)[C@@H](Cl)N[C@@H](Cl)N2	199742856	YUGVIGXQYRRDQJ-YUMQZZPRSA-N	271.962	3.768	50	40	CHGB	
N#C/C(=C\c1cccc(F)c1)c1nc(O)c2ccccc2n1	3945057	WQXJHUPUYFZQAZ-XYOKQWHBSA-N	291.285	3.539	50	40	CHGB	
O=C(CCl)N(CC1CC1)c1cccc(C(F)(F)F)c1	199757977	HTYCPEFXPKAQGH-UHFFFAOYSA-N	291.700	3.687	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2cccs2)c1	6217027	GKGARUNVXGAHJA-XFXZXTDPSA-N	268.341	3.602	50	40	CHGB	
COc1ccc(C(=O)NN=C(CC(C)C)CC(C)C)cc1	4117795	CGPLHTYCGOSGFW-UHFFFAOYSA-N	290.407	3.873	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2C)cc1	5069089	UYQMHQFECBYZGO-LFIBNONCSA-N	276.339	3.849	50	40	CHGB	
O=C(Cl)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1	6220357	UEBNEDSLYXBEMR-UHFFFAOYSA-N	286.070	3.887	50	40	CHGB	
CC1=C(C#N)C(/C(C)=C/c2ccccc2)C(C#N)=C(C)N1	19690575	IVEOSHVTMQRAPT-FMIVXFBMSA-N	275.355	3.904	50	40	CHGB	
Cc1ccccc1/C=C(/C#N)C(=O)Nc1ccccc1C	59474974	RZRFALMOBQWFFW-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
Cc1cc(-c2ccc(C=C(C#N)C#N)o2)c([N+](=O)[O-])cc1C	271250	WHGYGGMPGCXYEH-UHFFFAOYSA-N	293.282	3.902	50	40	CHGB	
CC(C)C(NC(=O)[C@H](Br)C(C)(C)C)C(C)C	4289015	DKPYUPHASCKUQG-NSHDSACASA-N	292.261	3.593	50	40	CHGB	
O=C(Cc1ccccc1)N/N=C\c1cccc2ccccc12	5602776	YVVZBOVYCGFUMB-ZHZULCJRSA-N	288.350	3.533	50	40	CHGB	
N#C/C(=C\c1cccc(Cl)c1Cl)C(=O)N1CCCC1	16437882	XOINZJDRMAROQE-DHZHZOJOSA-N	295.169	3.523	50	40	CHGB	
CN(C)c1ccc(/C=C(/C#N)c2cccc(C#N)c2)cc1	408566159	DQVWBHQWHSBXTA-YVLHZVERSA-N	273.339	3.688	50	40	CHGB	
Cc1cc(/C=C(/C#N)c2nc3ccc(F)cc3[nH]2)c(C)n1C	408569807	QBJVSBIJUZJQGY-QPEQYQDCSA-N	294.333	3.722	50	40	CHGB	
O[C@H](CBr)c1c(Cl)ccc2ccccc12	2041978	SJMURIMKKQEKHQ-LLVKDONJSA-N	285.568	3.922	50	40	CHGB	
CC[C@H](Br)c1c(F)cc(F)cc1F	58144733	ONEMFXDVWAYGHX-LURJTMIESA-N	253.061	3.950	50	40	CHGB	
COc1ccc(C)cc1NC(=O)/C(C#N)=C/c1cccs1	408812527	MADYLVMOLZQCCA-FMIVXFBMSA-N	298.367	3.611	50	40	CHGB	
Cc1cccc2cc(C=C(C#N)C#N)c(Cl)nc12	422519	ZVRBNESOYYPXEK-UHFFFAOYSA-N	253.692	3.627	50	40	CHGB	
Cn1c(/C(C#N)=C/c2ccccc2F)nc2ccccc21	4032208	ODYNXNYEBBQJRX-JLHYYAGUSA-N	277.302	3.777	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(Cl)cc1	5621122	VPBORKRMVCITCG-VCHYOVAHSA-N	290.725	3.633	50	40	CHGB	
O=C(N/N=C/c1ccc(Cl)s1)c1cccc(Cl)c1	5671106	SJVYEYKIJJJRCG-VIZOYTHASA-N	299.182	3.819	50	40	CHGB	
IC[C@@H]1CCCc2ccccc21	71254625	WQVYYDXVVMSGFX-JTQLQIEISA-N	272.129	3.542	50	40	CHGB	
Cc1cccc(C)c1OC(=O)/C(C#N)=C/c1ccccc1	408754483	VGGJFELDFYBLTD-LFIBNONCSA-N	277.323	3.816	50	40	CHGB	
O=C(Nc1ccccc1)O[C@@H](CCl)[C@@H](Cl)CCl	1676295	RGTHZURYLAQIGW-UWVGGRQHSA-N	296.581	3.689	50	40	CHGB	
Cc1ccc(-c2ccc(/C=C/C(=O)Cl)o2)cc1[N+](=O)[O-]	8550913	GMJBJQFPHSKMNL-FNORWQNLSA-N	291.690	3.942	50	40	CHGB	
COc1ccccc1C(=O)/C(C#N)=C\c1ccsc1	40467749	MYFGZBCUPVRBKX-WQLSENKSSA-N	269.325	3.547	50	40	CHGB	
CN(C)[P@@](=O)(Nc1ccccc1)C(Cl)Cl	101694298	NFPGBUKGDCHVAO-HNNXBMFYSA-N	267.096	3.614	50	40	CHGB	
COc1c(NC(=O)CCl)ccc2oc3ccccc3c12	2735704	LWRYNWOXLIAVLW-UHFFFAOYSA-N	289.718	3.772	50	40	CHGB	
Cc1ccc(NNC(=O)/C=C/c2cccs2)cc1Cl	30549788	CLTUGTAUETTWQW-VOTSOKGWSA-N	292.791	3.866	50	40	CHGB	
Fc1cccc(F)c1[C@@H](Br)C(F)(F)F	146592298	VJGQOGMJMHWYMI-SSDOTTSWSA-N	275.014	3.963	50	40	CHGB	
CCc1cccc(CC)c1NC(=O)[C@H](C)Br	39245162	XYLPVIJOTOKAKQ-VIFPVBQESA-N	284.197	3.533	50	40	CHGB	
FC(F)(Br)[C@H]1CCCC[C@H]1Br	63067803	MWCUYVZBWZWWKO-NTSWFWBYSA-N	291.961	3.928	50	40	CHGB	in-vitro
COc1ccc(F)cc1C(=O)CCCCBr	382688576	HBZRLBLMWQYISN-UHFFFAOYSA-N	289.144	3.582	50	40	CHGB	
COc1cc(C#CC(C)(C)O[Si](C)(C)C)cc(OC)c1	575180634	QJVOOHHYNUXVQG-UHFFFAOYSA-N	292.451	3.685	50	40	CHGB	
CC[C@@H](C)c1ccc(OC[C@H](C)OC(=O)CCl)cc1	1583923	OVKJZUVERCWXDR-NEPJUHHUSA-N	284.783	3.749	50	40	CHGB	
COc1cccc(C(=O)N/N=C/c2ccc(C(C)C)cc2)c1	5384683	XUARNTOONQZLLQ-XDHOZWIPSA-N	296.370	3.583	50	40	CHGB	
COc1cccc(C(=O)[C@H](Cl)c2ccccc2)c1	126980289	CVGAGFOFSFMXQZ-CQSZACIVSA-N	260.720	3.858	50	40	CHGB	
Cc1ccc(Cc2cnc(NC(=O)CCCl)s2)cc1	2669181	ADVXRRFYSVVXBV-UHFFFAOYSA-N	294.807	3.610	50	40	CHGB	
Cc1cc(C)c(NC(=O)/C(C#N)=C\c2ccco2)c(C)c1	5163620	XCHSCPVREJBDQF-ZROIWOOFSA-N	280.327	3.751	50	40	CHGB	
CC(C)c1cc(C(=O)N/N=C2\C[C@H]3C=CC[C@@H]23)cs1	17007343	FSRQMSHCEYVDGL-CIOMTWHOSA-N	274.389	3.553	50	40	CHGB	
C[C@@H](Sc1ccccc1)C(=O)NN=C1CCCCC1	20248546	MCCQJVKSZYITMQ-GFCCVEGCSA-N	276.405	3.604	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(C)cc1)c1cc(C)ccc1C	59922555	GBYPJCKGOUSTJK-XDJHFCHBSA-N	280.371	3.766	50	40	CHGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)C(=O)Nc1ccccc1	67005918	JRPQNVYRVYLECL-WQLSENKSSA-N	298.729	3.591	50	40	CHGB	
Cc1cc(-c2ccc(C(=O)Cl)o2)c([N+](=O)[O-])cc1C	70461251	JYDLMBCHWRSUDT-UHFFFAOYSA-N	279.679	3.851	50	40	CHGB	
COC(=O)c1ccc(/C=C(\C#N)c2cccs2)cc1	2629317	JSXVSEFDQMXTNQ-UKTHLTGXSA-N	269.325	3.599	50	40	CHGB	
Cc1ccc(/C=C(/C#N)C(=O)N[C@H](C)c2ccccc2)s1	2759237	DPSSIMHMSDBJGS-NWFCWYBLSA-N	296.395	3.841	50	40	CHGB	
CC(C)=CCC[C@@H](C)CCC/C(C)=N/NC(N)=O	4550437	MCXXQSSIHYOZEK-SIOXIVGBSA-N	253.390	3.583	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2cccc(C)c2)cc1[N+](=O)[O-]	13546866	QMFHSIJSJIHRLE-OQLLNIDSSA-N	294.310	3.976	50	40	CHGB	
Fc1ccc(CCBr)cc1C(F)(F)F	116943108	FCGDUIHOWJYWOW-UHFFFAOYSA-N	271.051	3.782	50	40	CHGB	
COc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1F	127010494	OBYJNPOYTAGREY-AWEZNQCLSA-N	278.710	3.997	50	40	CHGB	
CC(C)c1ccc(C(=O)N/N=C/[C@H]2C[C@@H]3C=C[C@H]2C3)cc1	5727483	DSGUKYIQVYQZRD-KMIDNUICSA-N	282.387	3.738	50	40	CHGB	
Cc1ccc(-c2ccc(C(=O)Cl)o2)cc1[N+](=O)[O-]	8729310	BCMBYNDEHNIBHF-UHFFFAOYSA-N	265.652	3.542	50	40	CHGB	
CN(Cc1ccccc1)/C(=C/C#N)c1ccc(F)cc1	75105650	CIFMIQNKGJVSEA-GZTJUZNOSA-N	266.319	3.822	50	40	CHGB	
FC(F)(F)c1cc(CCl)cc(Br)n1	95761934	FJNPDLYYTONPOA-UHFFFAOYSA-N	274.467	3.602	50	40	CHGB	
C[Si](CCCCl)(c1ccccc1)c1ccccc1	195882550	KVRKMRQMDVXKNO-UHFFFAOYSA-N	274.867	3.508	50	40	CHGB	
COc1ccc2c(c1)N(C(=O)[C@H](C)Cl)C(C)(C)C=C2C	223235654	YRUWXZHDQXNEBV-NSHDSACASA-N	293.794	3.851	50	40	CHGB	
CCOc1ccc(-c2nc(CCl)cs2)cc1	3336022	LIKSWVDPKZCASW-UHFFFAOYSA-N	253.754	3.948	50	40	CHGB	
Cn1cc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cn1	20607906	AAXNVUXWFOFCTD-AUWJEWJLSA-N	292.367	3.608	50	40	CHGB	
Cn1c(/C(C#N)=C\c2cccs2)nc2ccccc21	33248179	ZUFOTFRAPNIHMB-LUAWRHEFSA-N	265.341	3.699	50	40	CHGB	
N#C/C=C/c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1	33508880	BOIONEMELFUUKZ-DUXPYHPUSA-N	280.283	3.711	50	40	CHGB	
N#C/C(=C/c1ccsc1)c1nc2ccccc2[nH]1	51074650	WZXXDFREJIPPRV-XFFZJAGNSA-N	251.314	3.689	50	40	CHGB	
CC1(C)[C@@H]2CC[C@]1(C)/C(=N/NC(=O)Cc1ccccc1)C2	103849200	SROCZDHTWXKAGL-DAQWZKQOSA-N	284.403	3.548	50	40	CHGB	
C/C(=N/NC(=O)c1ccncc1)c1ccc(C(C)(C)C)cc1	68056	NLZKYTHQBJIFFO-MOSHPQCFSA-N	295.386	3.533	50	40	CHGB	
Cn1c(C(C#N)=C2CCCCC2)nc2ccccc21	9915594	MSACEJDWJDUOCG-UHFFFAOYSA-N	251.333	3.815	50	40	CHGB	
Cc1ccc(CC(=O)N/N=C/C=C/c2ccccc2)cc1C	33720001	NOHNGULBXFBSDS-XCHVBMRISA-N	292.382	3.661	50	40	CHGB	
CCN1/C(=C/C=C/C=C(C#N)C#N)Sc2ccccc21	39440224	HIXPNNNASZSXJD-RFUMYBEHSA-N	279.368	3.990	50	40	CHGB	
N#C/C(=C\c1ccc(F)cc1)C(=O)c1ccsc1	44028101	DBZQZAUMUROFMV-KPKJPENVSA-N	257.289	3.677	50	40	CHGB	
CCOC(=O)c1sc(-c2ccccc2)nc1CCl	66345448	VSOLOSTYTONQEZ-UHFFFAOYSA-N	281.764	3.726	50	40	CHGB	
CCCCCCCCS(=O)(=O)CCCCCl	100081230	IXXBEKBHCMEUNC-UHFFFAOYSA-N	268.850	3.781	50	40	CHGB	
C[C@@H]1CCC[C@@H](NC(=O)/C(C#N)=C\c2ccccc2)[C@@H]1C	6522937	WEAUPOMAESHGAE-GRLHTASTSA-N	282.387	3.534	50	40	CHGB	
Cc1ccc(NNC(=O)c2cc(F)cc(F)c2)cc1Cl	30550991	LUYQAAWMIVUGBM-UHFFFAOYSA-N	296.704	3.684	50	40	CHGB	
COc1cc2c(Cl)ccnc2cc1OCCCCl	95835469	RHBJEHSOJZLJQK-UHFFFAOYSA-N	286.158	3.905	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C/[C@H]3C[C@@H]4C=C[C@@H]3C4)nc2c1	226411265	ZKASZTPBMXNUTO-QJTUOMNRSA-N	275.355	3.991	50	40	CHGB	
N#CC1=CN(Cc2c(Cl)cccc2Cl)CC=C1	1708646	XSPLGARAZZDZIS-UHFFFAOYSA-N	265.143	3.773	50	40	CHGB	
Cn1c(/C(C#N)=C/c2cccs2)nc2ccccc21	3899815	ZUFOTFRAPNIHMB-PKNBQFBNSA-N	265.341	3.699	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C\c1c[nH]c2ccccc12	5520067	CKVXXCCOLPKERT-FLIBITNWSA-N	252.317	3.690	50	40	CHGB	
COc1ccc(CBr)c(C(F)(F)F)c1	38529804	DXAUNLGVNSSAFO-UHFFFAOYSA-N	269.060	3.609	50	40	CHGB	
ClCc1nc(Cl)c2ccc(Br)cc2n1	41702507	PYCGXDCXSPKGQR-UHFFFAOYSA-N	291.963	3.785	50	40	CHGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccc(F)cc1	213902296	GWEKGQMYZBUXQC-UVTDQMKNSA-N	280.302	3.680	50	40	CHGB	
COc1ccc(C(=O)[C@@H](C)Cl)cc1C(F)(F)F	575360749	LZRDANAHKZWMEE-ZCFIWIBFSA-N	266.646	3.524	50	40	CHGB	
Cc1ccsc1/C=C(\C#N)C(=O)N[C@@H](C)c1ccccc1	1450758	VIGVOTBXSGMPCC-LERPTODRSA-N	296.395	3.841	50	40	CHGB	
Cc1cc2c(c(NC(=O)NCCCl)c1C)CCCC2	5022027	ZCDDHYSPLQHDKA-UHFFFAOYSA-N	280.799	3.543	50	40	CHGB	
C/C(CCc1ccccc1)=N\NC(=O)c1ccc(F)cc1	7894282	FMEXEMWDYOKESW-CPNJWEJPSA-N	284.334	3.564	50	40	CHGB	
O=C(CCl)Nc1ccc(Br)c2ccccc12	98063941	DPIBFMLCHLXDHM-UHFFFAOYSA-N	298.567	3.780	50	40	CHGB	
CN(NC(=O)Cc1cccc2ccccc12)c1ccccc1	3151262	ZMLIDKNYDHSVNI-UHFFFAOYSA-N	290.366	3.550	50	40	CHGB	biogenic
Cc1ccc(Oc2ccc(NC(=O)CCl)cc2)cc1	3159244	ZMANUCNEJSWZJO-UHFFFAOYSA-N	275.735	3.965	50	40	CHGB	
C/C(=N\NC(=O)c1ccccc1Cl)c1ccc(F)cc1	5159376	NPOQNAILSHXLFD-VCHYOVAHSA-N	290.725	3.633	50	40	CHGB	
O=C(CSCc1cccc(Cl)c1)NN=C1CCCC1	5512283	IFPUDSPNBLYTFS-UHFFFAOYSA-N	296.823	3.619	50	40	CHGB	
COc1cccc(N2C(C)=CC(=C(C#N)C#N)C=C2C)c1	3170361	ZFDNQTBBMHJGCY-UHFFFAOYSA-N	277.327	3.667	50	40	CHGB	
COc1ccccc1/C=C(\C#N)c1nc2ccccc2n1C	3899798	IQCMQKRTDLVWQP-SDNWHVSQSA-N	289.338	3.646	50	40	CHGB	
C[C@@H](CCl)OP(=O)(CCl)O[C@H](C)CCl	1691065	DCEYOPKEAHSCKY-IOETWPSPSA-N	283.519	3.664	50	40	CHGB	
COc1ccc(OCCBr)c(C(C)(C)C)c1	19803917	KXXBDZNTPKOFGG-UHFFFAOYSA-N	287.197	3.766	50	40	CHGB	
N#C/C(=C/C=C\c1ccccc1)S(=O)(=O)c1ccccc1	29764171	UWAWRDPLMNQNIH-WTQOSJCMSA-N	295.363	3.581	50	40	CHGB	
ClCC(OCc1ccccc1)OCc1ccccc1	1557809	QVXQKVNOZSAEHE-UHFFFAOYSA-N	276.763	3.985	50	40	CHGB	
O=C(CCCCl)Nc1ccccc1N1CCCCC1	6615666	RZVSZZBAJJBSNM-UHFFFAOYSA-N	280.799	3.634	50	40	CHGB	
O=C(CCBr)Nc1ccc(Cl)c(Cl)c1	40538390	DQSHVRCLABBODB-UHFFFAOYSA-N	296.979	3.717	50	40	CHGB	
CN(C(=O)CCl)[C@@H](c1ccccc1)c1ccc(F)cc1	68581020	HXGYPNUCNZMVOJ-INIZCTEOSA-N	291.753	3.612	50	40	CHGB	in-vitro
CN1/C(=C/C(=O)CCCCl)C(C)(C)c2ccccc21	100267976	SPLHNCGCEHSEET-RVDMUPIBSA-N	277.795	3.886	50	40	CHGB	
CCCCOc1ccccc1/C=N/NC(=O)c1ccccc1	3081613	PFCHXZNVIUHSDG-XMHGGMMESA-N	296.370	3.629	50	40	CHGB	
CN1C=CC=C/C1=C(/C#N)c1nc2ccccc2s1	3214934	RYNUNBADZIDBKV-ACCUITESSA-N	265.341	3.546	50	40	CHGB	
CCC/C=N/NC(=O)c1ccc(Cl)cc1Cl	4405388	QKUIZWBDFISSJO-MKMNVTDBSA-N	259.136	3.509	50	40	CHGB	
ClCc1nc(-c2ccncc2Oc2ccccc2)no1	96032030	WFBABBHFLWCTJL-UHFFFAOYSA-N	287.706	3.663	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccccc2F)cc1[N+](=O)[O-]	107612066	HPSXZSXMRVMTHE-WQLSENKSSA-N	298.273	3.807	50	40	CHGB	
CC(=O)N(c1ccccc1)c1nc(CCl)cs1	163388	ZVNIZGVXMHETAB-UHFFFAOYSA-N	266.753	3.567	50	40	CHGB	
CCC(C)(C)OOC(C)(C)C#CC1(OC)CCCC1	2272825	ICPNRVIJQINFKN-UHFFFAOYSA-N	268.397	3.864	50	40	CHGB	
C[C@H]1CC[C@@H]2CC(=O)[C@H](Br)C[C@]2(C)[C@@H]1C	5014714	PQFGLHZBYJFPSY-ZZZDWPBISA-N	273.214	3.801	50	40	CHGB	
O=C(CCl)N(Cc1cccs1)Cc1cccs1	37496099	WFHSPAYOAIVZTC-UHFFFAOYSA-N	285.821	3.577	50	40	CHGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2ccc(F)cc2)cc1	108207194	ABOMCEOCTFRXGU-UVTDQMKNSA-N	280.302	3.680	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C1\Nc2ccccc2S1	2549997	YCZAEMGGGOSJPQ-UKTHLTGXSA-N	258.346	3.555	50	40	CHGB	
ClCCOc1ccc(Cl)cc1Br	2383411	QYRBHJTZODLABY-UHFFFAOYSA-N	269.953	3.720	50	40	CHGB	
COC(=O)c1ccc2[nH]cc(CCCCCl)c2c1	34236269	DWCOQZFEBZCIDZ-UHFFFAOYSA-N	265.740	3.516	50	40	CHGB	
O=C(O)c1ccc(OCCCCCCCl)cc1	19075535	GOZLHNBRYYUCCC-UHFFFAOYSA-N	256.729	3.563	50	40	CHGB	
CCCCCCCC(=O)N/N=C/c1ccc(C)cc1	2676307	VYIDFRPFOFVOKI-GHRIWEEISA-N	260.381	3.806	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(Cl)cc2)n1	6145017	HOLHDAULQIDIPI-UKTHLTGXSA-N	297.745	3.589	50	40	CHGB	
Cc1ccsc1/C=N/NC(=O)c1cccc2ccccc12	6238793	CBTFDVLZGHAWRJ-WOJGMQOQSA-N	294.379	3.974	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccsc2)c(C)c1	6706517	OKUJXVMEDWECEW-ZSOIEALJSA-N	282.368	3.911	50	40	CHGB	
Cc1cccc(NC(=O)[C@@H](Br)C(C)C)c1C	19505233	UDJXCQKCPQCICF-LBPRGKRZSA-N	284.197	3.661	50	40	CHGB	in-vitro
CCOP(=O)(OCC)/C(C#N)=C\c1cccc(F)c1	31830054	DLQPRHKNMWQZPE-LCYFTJDESA-N	283.239	3.956	50	40	CHGB	
CC(C)OC(=O)[C@H](Br)c1ccc(Cl)cc1	44564160	WJCVJYLHDSGJPP-SNVBAGLBSA-N	291.572	3.728	50	40	CHGB	
Cc1cc(N(CC2CCCCC2)C(=O)CCl)ccc1O	199757338	UGUMIAKVBZJZDJ-UHFFFAOYSA-N	295.810	3.853	50	40	CHGB	
CCOC(=O)/C(C#N)=C\c1ccc(Sc2ccccc2)o1	409078078	GTHJSSISQUVMES-BENRWUELSA-N	299.351	3.901	50	40	CHGB	
CCC/C=C/C=N/NC(=O)c1cccc2ccccc12	3155135	QZLSIJYQIYRHDL-WYFYTEMCSA-N	266.344	3.912	50	40	CHGB	
O=C(CCl)Nc1cc(N2CCCCC2)ccc1Cl	8701857	OSHXDPKPWVEUTK-UHFFFAOYSA-N	287.190	3.508	50	40	CHGB	
O=C(N/N=C/[C@@H]1C[C@@H]2CC[C@@H]1C2)c1cccc2ccccc12	100335156	KFIUXNZZXXZIDB-XXRZOPMQSA-N	292.382	3.992	50	40	CHGB	
CC(C)c1ccc(/C=N\NC(=O)c2ccc(F)cc2)cc1	30822074	JIVOMJZETZVMRX-ODLFYWEKSA-N	284.334	3.713	50	40	CHGB	
COc1cccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c1	33592297	BTZQLSUPXHWCDR-ZSOIEALJSA-N	280.283	3.668	50	40	CHGB	
CC(C)C(=O)/C(C#N)=C/c1ccccc1C(F)(F)F	44027328	YXRBVWFWSVYLNG-YRNVUSSQSA-N	267.250	3.837	50	40	CHGB	
O=C(Oc1ccc2ccccc2c1)C(Cl)Cl	1685839	BINBEEOLDVVDPS-UHFFFAOYSA-N	255.100	3.549	50	40	CHGB	
C=C(Nc1ccccc1N)/C(C#N)=C/c1ccc(C)o1	109058614	MFACKQKJRUJGPR-UKTHLTGXSA-N	265.316	3.703	50	40	CHGB	
ClCCN1C[C@@H]2[C@@H]3CC[C@H](C3)[C@]2(c2ccccc2)C1	104088938	MJQVHUFERXOXDM-MWQQHZPXSA-N	275.823	3.525	50	40	CHGB	
COc1ccc(C(=O)Cl)cc1OCc1ccccc1C	218719726	ONOKHMGXEHGYPT-UHFFFAOYSA-N	290.746	3.962	50	40	CHGB	
CC(C)c1ccc(/C=N/NC(=O)Cc2ccccc2)cc1	1458093	BDGDSEKEXOUFHD-CPNJWEJPSA-N	280.371	3.503	50	40	CHGB	
CC/C(=N\NC(=O)c1ccc(C)cc1)c1ccc(OC)cc1	5523058	HAHCYPCYABJGNS-HTXNQAPBSA-N	296.370	3.548	50	40	CHGB	
CC(/C=C/c1ccccc1)=N/NC(=O)c1ccccc1C	4459661	KGWGNTZRDAFINJ-JFNIHZHXSA-N	278.355	3.814	50	40	CHGB	
O=C(N/N=C\c1ccccc1)c1cc2cc(Cl)ccc2o1	409016265	GDZXQLZYEBYVTL-ZDLGFXPLSA-N	298.729	3.850	50	40	CHGB	
Cc1ccc(/C=N\NC(=O)c2ccc(Cl)cc2Cl)o1	16102478	JISZPRACUAUMOQ-APSNUPSMSA-N	297.141	3.659	50	40	CHGB	
CC(C)c1ccc(/C=C(/C#N)C(=O)NC2CCCC2)cc1	4502020	KAMYQYHFFTYEKI-WJDWOHSUSA-N	282.387	3.776	50	40	CHGB	
Cc1ccc2sc(NNC(=O)c3ccccc3)nc2c1C	4121421	JIXWUIYXNMAITA-UHFFFAOYSA-N	297.383	3.670	50	40	CHGB	
Cc1ccccc1C(=O)N/N=C/c1ccc(C)c(C)c1C	408858894	QQVMGOZLVZCYLX-YBFXNURJSA-N	280.371	3.684	50	40	CHGB	
C[C@H](Cl)C(=O)c1ccc(F)c(C(F)(F)F)c1	309154398	NNWWDKSRMGJBKV-YFKPBYRVSA-N	254.610	3.655	50	40	CHGB	
COc1ccccc1/C=C(/C#N)C(=O)Nc1cccc(C)c1	33362170	IOXYMQQLFGRTLG-PTNGSMBKSA-N	292.338	3.549	50	40	CHGB	
COc1cc(CBr)ccc1C(F)(F)F	83428726	MUVUCILNTIWNQL-UHFFFAOYSA-N	269.060	3.609	50	40	CHGB	
COc1ccccc1C(=O)CCCCCBr	142889924	JAWSJXUFNCMNOS-UHFFFAOYSA-N	285.181	3.833	50	40	CHGB	
COC1(c2ccccc2)[C@@H]2CCC[C@H]1C2Br	13590664	PVKNBKWXMADOSB-VTXSZYRJSA-N	281.193	3.722	50	40	CHGB	
CC(C)(C)c1ccc([C@@H]2CCCN2C(=O)CCl)cc1	68583622	INJVVUPJMJCIAY-AWEZNQCLSA-N	279.811	3.886	50	40	CHGB	in-vitro
CC[C@H](c1ccccc1)N(C(=O)CCl)C(C)C	79418719	YUJBIVTVTYNAON-CYBMUJFWSA-N	253.773	3.614	50	40	CHGB	
CC(C)CN(C(=O)CCl)c1cccc2ccc(O)cc12	199754979	ZSBWYYCVJOPXRJ-UHFFFAOYSA-N	291.778	3.773	50	40	CHGB	
C[C@H](Cl)C(=O)c1ccc(OC(F)(F)C(F)F)cc1	575360441	DGMZZEQTINJPMX-LURJTMIESA-N	284.636	3.733	50	40	CHGB	
COc1ccc(C(F)(F)F)cc1C(=O)CCCCl	71445314	YYBBEZGGHPALKB-UHFFFAOYSA-N	280.673	3.916	50	40	CHGB	
CCCC(CCC)=NNC(=O)c1c[nH]c2ccccc12	4964883	NTKOFFJIWSVOFP-UHFFFAOYSA-N	271.364	3.854	50	40	CHGB	
C[C@@H]1CCCC/C1=N\NC(=O)c1ccccc1Cl	5920159	IZGZDPCYFCJPKZ-OIRDJALBSA-N	264.756	3.636	50	40	CHGB	
O=C(N/N=C/CCC1CCCCC1)c1ccccc1	6251980	COZQFVUCJNNOEW-GHRIWEEISA-N	258.365	3.763	50	40	CHGB	
CCC[C@H]1[C@@H](/C(C)=N/NC(N)=O)C1(CCC)CCC	13617604	YUXVMBQTOSZKNO-JHBBZFSESA-N	267.417	3.663	50	40	CHGB	
Cn1c(=O)c(/C=C(\C#N)c2ccccc2)cc2ccccc21	36625734	RHPVBPKWTKRIII-SFQUDFHCSA-N	286.334	3.603	50	40	CHGB	
CC/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1ccccc1	13953976	XFJWPTFFMXCMNW-ALARNLJQSA-N	292.382	3.721	50	40	CHGB	
CC(C)OC(=O)[C@@H](Br)c1ccc(Cl)cc1	44564162	WJCVJYLHDSGJPP-JTQLQIEISA-N	291.572	3.728	50	40	CHGB	
CCCCCCCC(=O)N/N=C/c1ccc(N(C)C)cc1	2676170	NEPMMKNMPBTOOE-NBVRZTHBSA-N	289.423	3.563	50	40	CHGB	
Cc1cccc(NC(=O)N/N=C\c2ccc(Cl)s2)c1	408965114	GSIRTMBKPJSAAQ-NVNXTCNLSA-N	293.779	3.866	50	40	CHGB	
CCn1cccc1/C=C(/C#N)C(=O)Nc1cc(C)cc(C)c1	408933742	KNIBZTCHEHYQCY-PTNGSMBKSA-N	293.370	3.671	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C\c1ccc(C#N)cc1	31830056	XCBUMIQYTBLTDG-ZROIWOOFSA-N	290.259	3.689	50	40	CHGB	
CC(/C=C\c1ccccc1)=N\NC(=O)c1ccccc1	17140920	RUGTZWGRVCCMKI-BFJFDWDHSA-N	264.328	3.506	50	40	CHGB	
O=C(N/N=C/c1ccc(F)cc1)c1cccc2ccccc12	262939	LIYQOCNEMMZZGY-UDWIEESQSA-N	292.313	3.743	50	40	CHGB	
N#CC(C#N)=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1	305020	JFRNHPVBGDLJLV-UHFFFAOYSA-N	299.673	3.939	50	40	CHGB	
N#C/C(=C/c1ccc(C#N)cc1)c1ccc([N+](=O)[O-])cc1	495926	RJHIJZLKEOJFNT-DHDCSXOGSA-N	275.267	3.531	50	40	CHGB	
O=C(Nc1ccccc1)O[C@H](CCl)[C@@H](Cl)CCl	1676296	RGTHZURYLAQIGW-VHSXEESVSA-N	296.581	3.689	50	40	CHGB	
C[C@H]1CC[C@](C)(C(=O)NNc2ccccc2)C1(C)C	3845596	UUKMSWFSIKIPMD-BLLLJJGKSA-N	260.381	3.592	50	40	CHGB	biogenic
O=C(CCCCl)Nc1nc(-c2ccc(F)cc2)cs1	5676094	ZGJLKWPNRPHRMV-UHFFFAOYSA-N	298.770	3.907	50	40	CHGB	
C/C(=N/NC(=O)c1ccc(Br)cc1)C(C)(C)C	13898493	DKVJNKPYKNMDBY-DHDCSXOGSA-N	297.196	3.601	50	40	CHGB	
N#C/C(=C/c1ccccc1)Cn1cnc2ccccc21	408691600	HOGTUXGGERXMAE-GDNBJRDFSA-N	259.312	3.643	50	40	CHGB	
C#CCOc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409392441	MPRQIXVPUMJQGG-WJDWOHSUSA-N	277.298	3.902	50	40	CHGB	
O=C(Cl)c1cccc2c1C(=O)c1cc(Cl)ccc1-2	1713216	NYRWIRBCSDMXQX-UHFFFAOYSA-N	277.106	3.930	50	40	CHGB	
CCOC(=O)c1cc(Cl)c(SC#N)c(Cl)c1	45919857	PSTCXVUGEWITJT-UHFFFAOYSA-N	276.144	3.743	50	40	CHGB	
O=C(Cl)/C(F)=C(\F)C(F)(C(F)(F)F)C(F)(F)F	95671196	PYVIQEVVGYYAJJ-OWOJBTEDSA-N	294.500	3.735	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C/[C@@H]3C[C@@H]4C=C[C@@H]3C4)nc2c1	226411257	ZKASZTPBMXNUTO-GNEPXPNRSA-N	275.355	3.991	50	40	CHGB	
COc1cccc(/C=C(/C#N)c2cccc(F)c2)c1	409392470	MUOMIMSKKCHTRM-ZSOIEALJSA-N	253.276	3.898	50	40	CHGB	
N#C/C(=C\C=C\c1ccco1)C(=O)Nc1ccccc1F	573853	JKBFNEAKUDUHPY-NGUJSSTLSA-N	282.274	3.521	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/[C@@H](C)c2ccccc2)c(C)c1	4863633	LVBFNKTWFUMMQR-IYSPOMMRSA-N	280.371	3.823	50	40	CHGB	
CC(C)CP(=O)(c1ccccc1)c1ccccc1	95705665	HTHUQWLKHLWODH-UHFFFAOYSA-N	258.301	3.657	50	40	CHGB	
CCOc1ccc(/C=C(\C#N)c2ccccn2)cc1OCC	96311140	GSYVAMBKIWEJBE-RVDMUPIBSA-N	294.354	3.943	50	40	CHGB	
C/C(=N\NC(=O)c1ccco1)c1ccc2ccccc2c1	13954634	JRYGRMPTSSFDLV-LDADJPATSA-N	278.311	3.587	50	40	CHGB	
Cc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1	4069889	BAEMVLRZSPWPFJ-RVDMUPIBSA-N	262.312	3.541	50	40	CHGB	
COC(=O)N/N=C/c1ccc(-c2ccc(C)c(Cl)c2)o1	178282	YPUQVWTUHSHATB-LZYBPNLTSA-N	292.722	3.598	50	40	CHGB	
Cc1cccc(C)c1NC(=O)N/N=C\c1ccccc1F	33319449	BGTNAGJBMGGTLQ-ZDLGFXPLSA-N	285.322	3.598	50	40	CHGB	
NCc1cc(CBr)ccc1-c1ccccc1	199556298	MLKLPRNMTNPJBO-UHFFFAOYSA-N	276.177	3.707	50	40	CHGB	
S=C=NCc1cc(Cl)ccc1Br	719562799	YBRYWMUUWJAWLC-UHFFFAOYSA-N	262.559	3.705	50	40	CHGB	
CC1=CC(C)=[N+]2C1=C(CCl)c1c(C)cc(C)n1[B-]2(F)F	196314493	PFXASTXHAMZMNO-UHFFFAOYSA-N	296.557	3.724	50	40	CHGB	in-vitro
O=C1c2ccccc2C[C@H](Br)c2ccccc21	5030018	UDCDBLUACWWVLI-AWEZNQCLSA-N	287.156	3.910	50	40	CHGB	
CSC(NCc1ccc(Cl)cc1Cl)=C(C#N)C#N	6657718	JXFMQNJTSWIWDV-UHFFFAOYSA-N	298.198	3.705	50	40	CHGB	
Cc1ccsc1C(=O)/C(C#N)=C\c1ccc(C#N)cc1	44028449	ZPNGQVAFAMMRMH-ZSOIEALJSA-N	278.336	3.718	50	40	CHGB	
CCCCCC(=O)N/N=C(/C)c1ccc(Cl)s1	4611052	JPFCOQDDSIWZQE-ZROIWOOFSA-N	272.801	3.822	50	40	CHGB	
COc1cc(/C=C(/C#N)c2cccc(F)c2)cc2c1OCO2	409392760	NMMWTLZIHRJQMM-ACAGNQJTSA-N	297.285	3.627	50	40	CHGB	
CCC(=O)N[C@H](SCc1ccccc1)C(Cl)Cl	98047975	GFXUPIRUJGJYGY-GFCCVEGCSA-N	292.231	3.576	50	40	CHGB	
N#C/C(=C\c1ccccc1)C(=O)Nc1ccc(Cl)cc1	2774280	SAXMYTQCRIKCKX-JLHYYAGUSA-N	282.730	3.886	50	40	CHGB	
C[C@H]1CCc2nc(/C(C#N)=C\c3cccnc3)sc2C1	33615386	HXCQSJZUWYQPSE-LFTLCWSBSA-N	281.384	3.727	50	40	CHGB	
CCCCCCCCC(=O)N/N=C(\C)c1cccnc1	8385037	ABLHZYDWJURLTJ-NBVRZTHBSA-N	275.396	3.672	50	40	CHGB	
Cc1cc(C)c(-c2csc(NC(=O)CCl)n2)c(C)c1	3268111	AXBTVPSSICXNFD-UHFFFAOYSA-N	294.807	3.913	50	40	CHGB	
O=C(N/N=C/[C@H]1CC=CCC1)c1cc2ccccc2cc1O	5019704	HDEOQWBSDUWDHP-HCZVKUGISA-N	294.354	3.617	50	40	CHGB	
O=C(N/N=C/c1ccsc1)c1ccc(Cl)c(Cl)c1	5670540	YSMDGHIUKKWGOF-GIDUJCDVSA-N	299.182	3.819	50	40	CHGB	
CC(=C/c1ccccc1)/C=N/NC(=O)c1cc(C)oc1C	13496595	PLRWPXYXIJQSFV-QBQLSDBTSA-N	282.343	3.716	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccsc2)cc1	59335498	OCPQZJYQWCXHAR-JYRVWZFOSA-N	268.341	3.602	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1ccc(Br)c(F)c1	306748739	HJIBFBLUNBBRJP-MRVPVSSYSA-N	279.536	3.788	50	40	CHGB	
COC(=O)c1c(Cl)ccc(Cl)c1CBr	585672909	OQHJTBCJZZXRBZ-UHFFFAOYSA-N	297.963	3.675	50	40	CHGB	
C[C@@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/c1ccccc1Cl	100175395	GTJONIFXFDUNPR-FEURBHROSA-N	290.794	3.616	50	40	CHGB	
FC(F)(Br)[C@@H]1CCCC[C@H]1Br	63067801	MWCUYVZBWZWWKO-PHDIDXHHSA-N	291.961	3.928	50	40	CHGB	in-vitro
O=C(N/N=C1/C[C@@H]2C=CC[C@@H]12)c1cccc2ccccc12	4155952	XFOSLVGCLFKGGU-LXXYJFLHSA-N	276.339	3.522	50	40	CHGB	
N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1nc2ccccc2o1	5047272	XEGLLDFKCXGJGX-XYOKQWHBSA-N	291.266	3.800	50	40	CHGB	
Cc1cc(Cl)cc(Br)c1OCC(=O)Cl	217709458	WIEHLILXSIOIFU-UHFFFAOYSA-N	297.963	3.555	50	40	CHGB	
CN=P(c1ccccc1)(c1ccccc1)c1ccccc1	100834342	XBVWEYOMNDVCMG-UHFFFAOYSA-N	291.334	3.794	50	40	CHGB	
c1ccc(P(Cc2ccccn2)c2ccccc2)cc1	114664880	HSPPMGREDUAMES-UHFFFAOYSA-N	277.307	3.715	50	40	CHGB	
N#C/C(=C/c1ccc([N+](=O)[O-])o1)c1cccc(Cl)c1	408598997	NGRSJXMHBYAXOY-YFHOEESVSA-N	274.663	3.905	50	40	CHGB	
CCOC(=O)N/N=C/c1ccc(-c2cccc(Cl)c2)o1	71328730	ZIWZOZTWIYVADR-CXUHLZMHSA-N	292.722	3.680	50	40	CHGB	
c1csc(P(c2cccs2)c2cccs2)c1	95713723	KUCPTMZJPDVWJL-UHFFFAOYSA-N	280.379	3.629	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1CC12CCC2)c1ccc2ccccc2c1	4587718	JWSWXWKDPRAGEY-NNIWKIFQSA-N	292.382	3.870	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)cc1	6840271	KOEVFEOGNKVALY-DYNVFCCOSA-N	282.387	3.597	50	40	CHGB	
CC1(C)[C@H]2CC[C@@H](C2)[C@@]1(C)/N=C1\O[C@H](CCl)CS1	100432253	WOZMOUDIKWPRNW-JALQEPSKSA-N	287.856	3.928	50	40	CHGB	
CCOc1ccccc1/C=C(/C#N)c1ccc(C(=O)O)cc1	107576382	DVDAHRLFIZUJGL-WJDWOHSUSA-N	293.322	3.848	50	40	CHGB	
COc1ccccc1C(=O)[C@H](Cl)c1ccccc1	126961961	GMRICAHNRLXVDP-CQSZACIVSA-N	260.720	3.858	50	40	CHGB	
CCCCCCCCS(=O)(=O)C[C@@H](Cl)CCl	98008420	CEMBFVMEGOSKQA-NSHDSACASA-N	289.268	3.608	50	40	CHGB	
CCCCOc1ccc(C(=O)N/N=C/c2ccccc2)cc1	3079702	BYHYFOLWUMRHPT-XMHGGMMESA-N	296.370	3.629	50	40	CHGB	
O=P1(Cc2ccccc2)O[C@@H]2CC(Cl)C[C@H](C2)O1	1699251	RLOFNLGMZGOOGE-YMOZUKEZSA-N	286.695	3.955	50	40	CHGB	
O=C(CCCCBr)c1ccc(F)cc1	136546563	UFXLTBGCOJOHIL-UHFFFAOYSA-N	259.118	3.574	50	40	CHGB	
O=C(N/N=C/c1ccccc1)c1cccc2ccccc12	354486	MIBGWBVMFUQDKS-CPNJWEJPSA-N	274.323	3.604	50	40	CHGB	
CCCCC(=O)N/N=C/c1ccc(-c2ccccc2)cc1	1702890	LSBKPIRSVYGGJX-XMHGGMMESA-N	280.371	3.994	50	40	CHGB	
Cc1cc(C(=O)N/N=C2\C[C@@H](C)CC(C)(C)C2)c(C)o1	6202083	DLRNJGJKZWBVGE-VFDYIDLISA-N	276.380	3.828	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C/c1ccc(OC)cc1	1625103	HXFBTHLWCBGXIF-GXDHUFHOSA-N	295.275	3.826	50	40	CHGB	
O=C(Nc1ccc(F)cc1)[C@@H](Cl)c1ccccc1	3159412	CKIBHCYSNPWRKS-ZDUSSCGKSA-N	263.699	3.744	50	40	CHGB	
C[Si](C)(CCl)CCCO[Si](C)(C)CCl	195761862	LUCZOWYTRVKGGZ-UHFFFAOYSA-N	273.352	3.863	50	40	CHGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1cccc(F)c1	213902463	OWCVBAPWEWDWMQ-ZROIWOOFSA-N	280.302	3.680	50	40	CHGB	
O=C(OC[C@H]1CC=CC[C@H]1CCl)c1ccccc1	1566083	PTQJVPYPRYUOPC-UONOGXRCSA-N	264.752	3.665	50	40	CHGB	
CCCCCCOC(=O)[C@](C)(O)[C@H](Cl)c1ccccc1	1734157	CJTIVRXBDPQVHX-GDBMZVCRSA-N	298.810	3.841	50	40	CHGB	
CCCOc1ccccc1/C=N/NC(=O)Nc1ccccc1	59503014	NGLSFRIOYBRVPG-QGOAFFKASA-N	297.358	3.631	50	40	CHGB	
CCCCCCCC/C(=N/NC(N)=O)c1ccccc1	104097527	XVFNKHPLXPVLBC-SDXDJHTJSA-N	275.396	3.810	50	40	CHGB	
O=C(N/N=C/c1ccc(Cl)cc1Cl)c1cccs1	248941	UPSLYFOLRUPPJY-VIZOYTHASA-N	299.182	3.819	50	40	CHGB	
N#C/C(=C\C1=Cc2ccccc2OC1)c1nc2ccccc2[nH]1	28467679	SIJHUTJSLHFFFN-XNTDXEJSSA-N	299.333	3.946	50	40	CHGB	
N#C/C(=C\c1ccc(O)cc1)C(=O)Nc1ccc(Cl)cc1	434664	FIECPCPSDPFGAI-FMIVXFBMSA-N	298.729	3.591	50	40	CHGB	
CC(C)c1ccc([C@H](NC(=O)CCl)C(C)C)cc1	10021427	ZUZCOINWKDETRD-OAHLLOKOSA-N	267.800	3.862	50	40	CHGB	
C#CCOc1c(Cl)cc(/C=C/C#N)cc1Cl	33658926	SJFGANLKINSBQX-ONEGZZNKSA-N	252.100	3.542	50	40	CHGB	
CC(=O)N/N=C/c1cc(C)n(-c2ccccc2C(C)C)c1C	409012379	JQSXKALGRXEPND-YBFXNURJSA-N	297.402	3.688	50	40	CHGB	
Fc1cc(Br)cc(CCCCl)c1	84193945	IDYASGUWRFVGOD-UHFFFAOYSA-N	251.526	3.760	50	40	CHGB	
Brc1ccccc1[C@@H]1C[C@H]1Br	252484000	FLUHKJFOJSKGNO-IONNQARKSA-N	275.971	3.700	50	40	CHGB	
ClC1[C@H](Cl)[C@H](Cl)C2(CC2)[C@@H](Cl)[C@H]1Cl	252515450	KCKKTTHXJDJMEK-AXMZGBSTSA-N	282.425	3.817	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1[C@@H]2CCCC[C@@]21C)c1ccc(C)cc1	408720959	HMQPIRVBWXHFRA-NAOMJURGSA-N	284.403	3.662	50	40	CHGB	
O=C(OC[C@@H]1CC=CC[C@H]1CCl)c1ccccc1	1566084	PTQJVPYPRYUOPC-KBPBESRZSA-N	264.752	3.665	50	40	CHGB	
N#C/C(=C/c1ccncc1)c1nc2ccccc2s1	4995460	FCXZLKYKVRYTIB-XFXZXTDPSA-N	263.325	3.755	50	40	CHGB	
O=C(N/N=C\c1ccc(Cl)cc1)c1ccc(Cl)cc1	31658555	SWHJISKQXOLDMI-MFOYZWKCSA-N	293.153	3.757	50	40	CHGB	
O=C(NC[C@@H]1C[C@H]2CC[C@H]1C2)[C@H](Cl)c1ccccc1	245225348	STHHGXBIOQJCIL-CYUUQNCZSA-N	277.795	3.519	50	40	CHGB	
CC(/C=N/NC(=O)OC(C)(C)C)=C\c1ccccc1	16136541	QFGKQLMRLLXAOD-SKZWUVKFSA-N	260.337	3.600	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C\c1ccccc1	31716058	SEZSXMSQCRWUAS-RAXLEYEMSA-N	265.249	3.817	50	40	CHGB	
Cc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1	408543126	PGZFTVXCVMCNBQ-YBEGLDIGSA-N	263.296	3.757	50	40	CHGB	
CC(C)c1ccc([C@H]2NC(=O)NC(C(C)(C)C)=C2C#N)cc1	409368750	KSQCVDBRNHLDPX-OAHLLOKOSA-N	297.402	3.988	50	40	CHGB	
CSC(SC)=C(C#N)C(=O)c1ccc(Cl)cc1	95275	XBOAUUCWVZUUFA-UHFFFAOYSA-N	283.805	3.984	50	40	CHGB	
Cc1cc(C)c(NC(=O)[C@@H](Br)C(C)C)c(C)c1	249200	SOVUGZMEWAQJGK-LBPRGKRZSA-N	298.224	3.970	50	40	CHGB	
Nc1ccccc1SSc1ccccc1C(=O)O	1579485	WJWAUWVAOASXHV-UHFFFAOYSA-N	277.370	3.766	50	40	CHGB	
CCC1CCC(=NNC(=O)c2c[nH]c3ccccc23)CC1	5018743	XPISWPJNACIEMG-UHFFFAOYSA-N	283.375	3.854	50	40	CHGB	
Cc1ccc(-c2nnc(S[C@H](C)Cl)o2)cc1	411434	NWXKYXSEKHFGBH-MRVPVSSYSA-N	254.742	3.722	50	40	CHGB	
C[C@@H](Cl)c1nc2scc(-c3ccccc3)c2c(=O)[nH]1	3335934	VCGWPHZYGGJSIR-MRVPVSSYSA-N	290.775	3.951	50	40	CHGB	
CCCC/C=N/NC(=O)c1ccc(Cl)cc1Cl	4405381	FZXZZVPPKZWREC-VIZOYTHASA-N	273.163	3.899	50	40	CHGB	
Cc1ccc(-c2csc(NC(=O)CCCl)n2)cc1	4538935	NRAAQQYEWIXNMF-UHFFFAOYSA-N	280.780	3.686	50	40	CHGB	
Cc1cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(C)n1C	8334100	CSESWTOAQSFOJB-DHDCSXOGSA-N	281.315	3.614	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2sccc2C)cc1	33471955	VCKCRKNIIYVMJH-LCYFTJDESA-N	282.368	3.911	50	40	CHGB	
Cc1ccsc1/C=C(/C#N)C(=O)Nc1ccc(F)cc1	59116832	KQQFQYPDIKYACE-FLIBITNWSA-N	286.331	3.741	50	40	CHGB	
O=P(Cl)(Cl)OCC(Cl)(Cl)Cl	100071018	ZBXWVOZHVCJRIR-UHFFFAOYSA-N	266.275	3.959	50	40	CHGB	
Cc1ccc(Oc2ccccc2NC(=O)CCl)cc1	9596219	CMRNUXFLICWMJH-UHFFFAOYSA-N	275.735	3.965	50	40	CHGB	
O=C(N/N=C/C=C/c1ccccc1)[C@H]1C[C@@H]1c1ccccc1	2082720	VVVFAJGBMPGWSB-QKVAGINWSA-N	290.366	3.606	50	40	CHGB	
CC(C)c1ccc(C(=O)N/N=C/[C@@H]2C[C@H]3C=C[C@H]2C3)cc1	100081167	DSGUKYIQVYQZRD-YHNPIPIESA-N	282.387	3.738	50	40	CHGB	
Cc1cccc(NC(=O)C(C#N)=C2CCCC2)c1Cl	17007371	HSSALZLQAVRGFF-UHFFFAOYSA-N	274.751	3.981	50	40	CHGB	
C/C(OCC(=O)c1ccccc1)=C(/C#N)c1ccccc1	5369181	GVHJURHYKMZCJP-SAPNQHFASA-N	277.323	3.841	50	40	CHGB	
CCCCCCCCC[C@@H](Br)C(=O)O	100140630	NOLJPCPMOUBRJN-SNVBAGLBSA-N	265.191	3.975	50	40	CHGB	
C/C(=N\NC(=O)CNc1cccc(Cl)c1C)C(C)(C)C	4691565	OIZGOGZWIQLRAR-WOJGMQOQSA-N	295.814	3.599	50	40	CHGB	
CC[C@H](Cl)C(=O)c1ccc(Br)cc1F	307685211	XTXMPMUDSKEUOL-QMMMGPOBSA-N	279.536	3.788	50	40	CHGB	
O=C(CCl)N(CC1CC1)c1cccc2c(O)cccc12	199757927	IOQLUGZUWNTICO-UHFFFAOYSA-N	289.762	3.527	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(C)c(C)c1	5684093	PEIZGMWGBFBELJ-CPNJWEJPSA-N	284.334	3.597	50	40	CHGB	
C/C(N)=C(\C#N)c1csc(Nc2cc(C)ccc2C)n1	104843544	LEOUHURWUZCAPP-QXMHVHEDSA-N	284.388	3.717	50	40	CHGB	
CCCCNC(=O)/C(C#N)=C/c1cccc2ccccc12	3570644	OYJOUFSXZOEHIB-FOWTUZBSSA-N	278.355	3.663	50	40	CHGB	
Cc1sc2nc(/C(C#N)=C\c3ccco3)nc(O)c2c1C	96669605	FIVBERIGFCDIKR-POHAHGRESA-N	297.339	3.671	50	40	CHGB	
Cc1cccc(/C=N/NC(=O)c2cccc3ccccc23)c1	5619338	MNJJLVZDLMAYNC-DEDYPNTBSA-N	288.350	3.912	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1C[C@@H]1c1ccccc1)c1cccc(C)c1	6296443	AACQGPALHLAWFZ-RDAAMTITSA-N	292.382	3.639	50	40	CHGB	
Cc1cc(/C=N/NC(=O)OC(C)(C)C)c(C)n1CC(C)C	6608068	OYZDYPJWUMYPCN-RQZCQDPDSA-N	293.411	3.620	50	40	CHGB	
Cc1cccc(/C=C(\C#N)C(=O)c2ccc3c(c2)OCO3)c1	44028759	FNBIWDOICBNGNO-OVCLIPMQSA-N	291.306	3.514	50	40	CHGB	
O=C(CCCCl)Nc1ccc(F)cc1Br	70124981	RWLURZBAVQNXCK-UHFFFAOYSA-N	294.551	3.546	50	40	CHGB	
C/C(=N\NC(=O)c1ccc2ccccc2c1)c1ccccc1	90162362	GJVHXJCTXJXXSD-XSFVSMFZSA-N	288.350	3.994	50	40	CHGB	
COc1cc(/C=C(\C#N)c2ccccn2)ccc1SC	96400805	KCEFBGUKOSXFLY-UKTHLTGXSA-N	282.368	3.876	50	40	CHGB	
O=C(Nc1ccccc1)[C@@]12CC[C@H](C[C@@H]1Br)C2	104104446	UHKKOCUTBATJDQ-SCDSUCTJSA-N	294.192	3.579	50	40	CHGB	
Cc1ccc(CNC(=O)/C(C#N)=C/c2sccc2C)cc1	2768226	LPQOAXOVMDJYAZ-OQLLNIDSSA-N	296.395	3.588	50	40	CHGB	
Fc1ccc(CBr)cc1OC(F)(F)F	12359195	FSUYOYNASUIPRL-UHFFFAOYSA-N	273.023	3.619	50	40	CHGB	
C/C=C/C[PH](C)(c1ccccc1)c1ccccc1	104186528	BBWQTFBWQQIXEF-ONEGZZNKSA-N	256.329	3.593	50	40	CHGB	
CC(C)Oc1ccc2ccccc2c1/C=C(\C#N)C(N)=S	408543258	NRZHPVPHSHCOAH-UKTHLTGXSA-N	296.395	3.820	50	40	CHGB	
C/C(=N\NC(=O)Cc1cc(C)ccc1C)c1ccc(C)cc1	409366489	VHHXLLMQFITOSD-CAPFRKAQSA-N	294.398	3.695	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C\c1ccc(C)o1	17220824	QYHNXXVVFDJKRV-WQLSENKSSA-N	269.237	3.719	50	40	CHGB	
O=C(CCCl)Nc1ccccc1-c1ccccc1	5874811	JUNNSCMOTQFKGW-UHFFFAOYSA-N	259.736	3.921	50	40	CHGB	
CCc1ccc(/C(C)=N/NC(=O)c2cccc(F)c2)cc1	13952342	QBSUOGKKVNSQFU-XDHOZWIPSA-N	284.334	3.542	50	40	CHGB	
O=C(Cl)c1sc2c([N+](=O)[O-])cccc2c1Cl	40545567	GELORJQXKUQZTI-UHFFFAOYSA-N	276.100	3.842	50	40	CHGB	
Cn1c(/C(C#N)=C\c2cccs2)nnc1-c1ccccc1	58168303	IIPNNMGQMISWAJ-RAXLEYEMSA-N	292.367	3.608	50	40	CHGB	
C/C(N)=C(\C#N)c1csc(Nc2ccc(C)c(C)c2)n1	104843531	ISLCDESBTDCWOC-QBFSEMIESA-N	284.388	3.717	50	40	CHGB	
CC[C@H](Cl)C(=O)c1cc(Br)ccc1F	307104700	COKHEKLMKYBDIS-QMMMGPOBSA-N	279.536	3.788	50	40	CHGB	
N#Cc1cc(C(=O)CCCCCBr)ccc1F	575361951	UTJWMHUQPZWWCH-UHFFFAOYSA-N	298.155	3.835	50	40	CHGB	
Fc1cc(F)cc(C(Br)Br)c1	1848350207	PSSIIOFSZKHJQR-UHFFFAOYSA-N	285.913	3.753	50	40	CHGB	
Cc1ccsc1/C=C(/C#N)C(=O)N[C@H](C)c1ccccc1	1450761	VIGVOTBXSGMPCC-NWFCWYBLSA-N	296.395	3.841	50	40	CHGB	
FC(F)(F)c1cnc(CBr)c(Cl)c1	91695870	WPALGCBMYXXOSU-UHFFFAOYSA-N	274.467	3.649	50	40	CHGB	in-vitro
N#C/C(=C\O)c1ccc(OCc2ccccc2)cc1	526059809	MBNROCXZDSGNCY-RVDMUPIBSA-N	251.285	3.688	50	40	CHGB	
Cc1cc(CBr)c(F)cc1Br	575689394	HXTBCMRDEFFIHX-UHFFFAOYSA-N	281.950	3.792	50	40	CHGB	
C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(C)cc1C	5538304	GGWWGVXOZCINMS-CPNJWEJPSA-N	284.334	3.597	50	40	CHGB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)c2cccs2)C1	12403936	KRBLETPIBLNLFM-SIOXIVGBSA-N	274.389	3.766	50	40	CHGB	
Cc1cc(C(=O)N/N=C2\C[C@H](C)CC(C)(C)C2)c(C)o1	6202080	DLRNJGJKZWBVGE-DLPJZNJTSA-N	276.380	3.828	50	40	CHGB	
ClCCCN1CCC(Cc2ccccc2)CC1	6927335	WUXPPVOAXYXHEG-UHFFFAOYSA-N	251.801	3.570	50	40	CHGB	
O=C/C=C(\Sc1nc2ccccc2[nH]1)c1ccccc1	35287235	REIGYQMFWSFJCP-GDNBJRDFSA-N	280.352	3.895	50	40	CHGB	
COc1ccc(C(F)(F)F)cc1C(=O)[C@H](C)Cl	71445315	VUSCAVHVRNXOMX-LURJTMIESA-N	266.646	3.524	50	40	CHGB	
CCCCCC(=O)SCCSCCCl	1667159	YSQOEPUJWSZWLG-UHFFFAOYSA-N	254.848	3.799	50	40	CHGB	
C[C@H]1CC[PH](C)(c2ccccc2)c2ccccc21	103836878	ZMULIIJXMKDYAS-AWEZNQCLSA-N	256.329	3.524	50	40	CHGB	
CCC/C=N/NC(=O)c1ccc(-c2ccccc2)cc1	5455335	OBTYCDOZSICRNX-QGOAFFKASA-N	266.344	3.869	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2nc(C)cs2)c(OC)c1	8079340	GULZQUGTKDNDEP-WUXMJOGZSA-N	286.356	3.533	50	40	CHGB	
BrCCCc1cncc2ccccc12	70791532	AWMWMCKCYSTDNV-UHFFFAOYSA-N	250.139	3.562	50	40	CHGB	
Cc1c(F)cccc1C(=O)CCCCBr	382703864	QUGAARWBRTYEDH-UHFFFAOYSA-N	273.145	3.882	50	40	CHGB	
Fc1cc(F)c(CBr)cc1Br	102280160	ZDDAQRRPJYSSHM-UHFFFAOYSA-N	285.913	3.622	50	40	CHGB	in-vitro
C/C(=N\NC(=O)CCc1ccccc1)c1ccc(C)c(C)c1	5684020	NHDFPNVFQWPOKP-CAPFRKAQSA-N	294.398	3.776	50	40	CHGB	
COC(=O)N(C(=O)Cl)c1ccc(OC(F)(F)F)cc1	5997124	XMTCQQIMRUZNCL-UHFFFAOYSA-N	297.616	3.517	50	40	CHGB	
O=C(CCCl)Nc1ccc(-c2ccccc2)cc1	35569150	UCWZUYKOLCEXIJ-UHFFFAOYSA-N	259.736	3.921	50	40	CHGB	
CC(C)c1ccc(N(CC2CC2)C(=O)CCl)cc1	199758185	AXVZJNHCZWCJFH-UHFFFAOYSA-N	265.784	3.792	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)c2ccc(C(C)(C)C)cc2)o1	512514	FSRNAXODRQGWDI-WOJGMQOQSA-N	284.359	3.649	50	40	CHGB	
Cc1cccc(/C(C#N)=C/c2ccc(C(=O)O)cc2)c1	9324418	PQMMFRKWHIMTGU-MHWRWJLKSA-N	263.296	3.757	50	40	CHGB	
Cc1cccc(C(=O)N/N=C/C[C@@H](C)c2ccccc2)c1O	17024036	FOFRRIAFCKMUQN-KZKLBEMASA-N	296.370	3.610	50	40	CHGB	
CC/C(=N\NC(=O)c1cccs1)c1ccc(Cl)cc1	5614151	GPNMMXAARBMJIH-FOWTUZBSSA-N	292.791	3.946	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C/c2ccc(F)cc2)c1C	16439260	UYMLUFNRCLEYNR-XNTDXEJSSA-N	294.329	3.988	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C\[C@@H]3C[C@@H]4C=C[C@@H]3C4)nc2c1	169712846	ZKASZTPBMXNUTO-QRLUHVHWSA-N	275.355	3.991	50	40	CHGB	
CCc1ccc(/C(C)=N/NC(=O)c2cccc(C)c2)cc1	5477239	VQLLFTYVISYCFN-XMHGGMMESA-N	280.371	3.711	50	40	CHGB	
COc1cccc(/C=C(\C#N)c2nc(C)cs2)c1OC	8079326	AYOFZVWWKZDPRS-KPKJPENVSA-N	286.356	3.533	50	40	CHGB	
O=C(CCCCBr)c1cc(F)c(F)cc1F	309337952	VZBRENYXXMGNKC-UHFFFAOYSA-N	295.098	3.852	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)o1	7164331	ZTDFGAZIWNFUOS-NTEUORMPSA-N	280.327	3.751	50	40	CHGB	
O=C(N/N=C1/C[C@@H]2C=CC[C@H]12)c1cccc2ccccc12	4155947	XFOSLVGCLFKGGU-XMFPMMMJSA-N	276.339	3.522	50	40	CHGB	
COc1cc(/C=C(\C#N)c2ccccc2)cc(OC)c1	1628768	MELXPLVGNPKXBN-OVCLIPMQSA-N	265.312	3.768	50	40	CHGB	
CCc1ccccc1NC(=O)/C(C#N)=C/c1ccc(C)o1	6959793	OGWPKJZVIOYOHE-GXDHUFHOSA-N	280.327	3.696	50	40	CHGB	
Cc1nc(N(C)Cc2ccccc2)ccc1CCl	72224428	WDPUOCYKCYEOJM-UHFFFAOYSA-N	260.768	3.765	50	40	CHGB	
COc1cccc(CCCBr)c1Cl	199542767	HBHPVABSFNUBFO-UHFFFAOYSA-N	263.562	3.676	50	40	CHGB	
CC(=O)Oc1ccccc1C(=O)[C@@H](Cl)c1ccccc1	575362019	VKVQYUHCJBINBY-HNNXBMFYSA-N	288.730	3.775	50	40	CHGB	
CO[C@H](c1ccccc1)c1nc(CCl)cs1	72417715	UYPFUFLTYLZTJK-LLVKDONJSA-N	253.754	3.618	50	40	CHGB	
O=C(CCCCBr)c1ccc(F)cc1F	308842926	ZOJZFTGXDDBXOQ-UHFFFAOYSA-N	277.108	3.713	50	40	CHGB	
N#CC1=C2CCCC[C@H]2C2(CCCCC2)C(C#N)(C#N)C1=O	28100	ZHYXIUWVDDFXIA-OAHLLOKOSA-N	293.370	3.564	50	40	CHGB	
CC(C)c1ccc(NC(=O)/C(C#N)=C/c2ccco2)cc1	6828650	UCVVQZHLKNKQCP-GXDHUFHOSA-N	280.327	3.949	50	40	CHGB	
CSc1ccc(/C=N\NC(=O)Nc2ccccc2)cc1	33304815	UKMOKIRUIASGTB-WJDWOHSUSA-N	285.372	3.564	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2cccc(F)c2)c1	33362169	QJMVURFZBMLWNP-ZROIWOOFSA-N	280.302	3.680	50	40	CHGB	
CCC[C@H]1[C@H](/C(C)=N/NC(N)=O)C1(CCC)CCC	33932888	YUXVMBQTOSZKNO-VYBPFTPOSA-N	267.417	3.663	50	40	CHGB	
N#C/C(=C/C=C/c1ccco1)c1ccc([N+](=O)[O-])cc1	68182797	MKRFZDOQMNQHRG-QNHPYRHSSA-N	266.256	3.808	50	40	CHGB	
COc1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1	126980544	CVGAGFOFSFMXQZ-AWEZNQCLSA-N	260.720	3.858	50	40	CHGB	
CCOc1c(Br)cc(Cl)cc1C(=O)Cl	57332017	RVCZBXDYPWEYMY-UHFFFAOYSA-N	297.963	3.880	50	40	CHGB	
N#CSc1ccc(SCCO)c(Cl)c1Cl	22124734	JWFSKXBTNCTDGE-UHFFFAOYSA-N	280.201	3.651	50	40	CHGB	
Cc1ccc(CBr)c(Br)c1	88190105	KYIWEVXOEHKTRT-UHFFFAOYSA-N	263.960	3.652	50	40	CHGB	
Fc1cccc(C(F)(F)F)c1CCBr	199552887	XQJSRRMHLODBGO-UHFFFAOYSA-N	271.051	3.782	50	40	CHGB	
COC(=O)c1cccc(C(=O)[C@H](Cl)c2ccccc2)c1	575362563	YSORNLAEZWNRMF-CQSZACIVSA-N	288.730	3.636	50	40	CHGB	
N#CC(C#N)=CNc1ccc(Nc2ccccc2)cc1	2582174	YTPRGBAKHFXWKO-UHFFFAOYSA-N	260.300	3.773	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/c2ccc(C)s2)c(Cl)c1	4827525	PEAVMJSYGYOIAC-LZYBPNLTSA-N	292.791	3.782	50	40	CHGB	
Cc1cccc(N/C=C(\C=O)c2nc3ccccc3o2)c1	6628070	KGLAUUGUFKWTQT-JLHYYAGUSA-N	278.311	3.788	50	40	CHGB	
Cc1cccc(C(=O)N/N=C\c2cccc3ccccc23)c1	33320083	IODAQIDFLXLXPE-MOSHPQCFSA-N	288.350	3.912	50	40	CHGB	
O=C(CCl)N(CC1CCCCC1)c1ccc(O)cc1	199757359	RSWCCFNZTFTFQS-UHFFFAOYSA-N	281.783	3.544	50	40	CHGB	
CCc1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)s1	370481	AJYFDEAOOPWRBH-ZRDIBKRKSA-N	288.416	3.666	50	40	CHGB	
N#C/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccn1	5128542	FKPSTRSNPVWINL-YRNVUSSQSA-N	285.690	3.707	50	40	CHGB	
N#C/C(=C\c1ccc(OC(F)F)cc1)c1ccccn1	5689631	AITFIEDDOBMUFO-FMIVXFBMSA-N	272.254	3.747	50	40	CHGB	
COc1ccc(C(=O)[C@@H](Cl)c2ccccc2)c(OC)c1	34551365	VTHUEMCNFVBDSX-HNNXBMFYSA-N	290.746	3.867	50	40	CHGB	
F[C@@H](CBr)c1cccc(Br)c1	258569202	OXAWYWGLICRGDV-QMMMGPOBSA-N	281.950	3.855	50	40	CHGB	
C[C@H]1C[C@@H]1c1ccc(/C=C(\C#N)c2ccccn2)o1	8117293	AMGFLMVBRFCRQZ-QYSAYTBLSA-N	250.301	3.862	50	40	CHGB	
CCCCC[C@H](Br)CBr	82017775	CKVJSNYSBIZAAE-ZETCQYMHSA-N	257.997	3.725	50	40	CHGB	
CC(C)CC[C@@H](Br)CCBr	242750527	ZQRRNUOPVWMAPR-MRVPVSSYSA-N	272.024	3.971	50	40	CHGB	
CC(C)(C)Oc1ccc(C#CCBr)cc1	95631434	LFCVUIMCRALMOU-UHFFFAOYSA-N	267.166	3.610	50	40	CHGB	
CCN(CC)c1ccc(/C=C(\C#N)c2ccccn2)cc1	5068143	CSOPNPSCICYWKO-DTQAZKPQSA-N	277.371	3.992	50	40	CHGB	
Cc1ccc(C(=O)NN=C2CCCCCCC2)cc1	5540610	OHMZJKUTQOSFHC-UHFFFAOYSA-N	258.365	3.825	50	40	CHGB	
CCCCSC1=C(C#N)[C@H](c2ccccc2)CC(=O)N1	12250584	AHSBSSWVYBWVNK-ZDUSSCGKSA-N	286.400	3.559	50	40	CHGB	
C[Si](C)(C)O/C=N/[C@@H](C(F)(F)F)[Si](C)(C)C	169808797	IPKDVLCGLGACFW-OREIZAMCSA-N	271.431	3.675	50	40	CHGB	
COc1ccc(C(=O)/C(C#N)=C\c2ccc(F)cc2)cc1	96021833	CWCIWPMXAHNXBD-UVTDQMKNSA-N	281.286	3.624	50	40	CHGB	
C/C(=N\NC(=O)CSCc1ccccc1C)C(C)(C)C	408773620	RZRITVFVGGCFRD-GHRIWEEISA-N	292.448	3.766	50	40	CHGB	
COc1ccc2nc(/C(C#N)=C\c3ccc(C)cc3)[nH]c2c1	409392498	PSQVHMVBJTUITJ-ZROIWOOFSA-N	289.338	3.944	50	40	CHGB	
O=C(CCl)N(Cc1ccc(Cl)c(Cl)c1)C1CC1	37832590	MZUZWTRADMJTEZ-UHFFFAOYSA-N	292.593	3.723	50	40	CHGB	
BrCCCc1ccc(Br)cc1	49651104	HUOADVRCIRXGBF-UHFFFAOYSA-N	277.987	3.777	50	40	CHGB	
Cc1ccc([S@@](=O)[C@@H]2[C@@H](Cl)[C@H]3CC[C@@H]2C3)cc1	4685936	DGKCHUVGSCHSNA-VNQAHTJGSA-N	268.809	3.509	50	40	CHGB	
CC[C@H](Cl)C(=O)c1ccc(OC(F)(F)F)c(F)c1	575359982	BESCBFBBBLXCNK-ZETCQYMHSA-N	284.636	3.924	50	40	CHGB	
CC(/C=N\NC(=O)c1cc(C)oc1C)=C\c1ccccc1	30721929	PLRWPXYXIJQSFV-WIKNKFEFSA-N	282.343	3.716	50	40	CHGB	
O=C(CSCc1ccccc1Cl)NN=C1CCCC1	20248308	UUPVTONWRGTUPG-UHFFFAOYSA-N	296.823	3.619	50	40	CHGB	
COc1c(C)cc(CBr)cc1C(F)(F)F	96029430	JKXBKNDMQOOWQU-UHFFFAOYSA-N	283.087	3.917	50	40	CHGB	
N#Cc1ccccc1C(=O)CCCCCBr	390379727	YYMKDLARURCJNC-UHFFFAOYSA-N	280.165	3.696	50	40	CHGB	
Cc1cc(Pc2cc(C)c(F)c(C)c2)cc(C)c1F	97949925	RDMXJGJZIVBHRK-UHFFFAOYSA-N	278.282	3.828	50	40	CHGB	
C[C@H]([C@@H](C)Br)C(Cl)(Cl)Cl	1673434	GGLUIKUWBLTLKN-QWWZWVQMSA-N	254.382	3.776	50	40	CHGB	
O=C(Nc1ccccc1)O[C@@H](CCl)[C@H](Cl)CCl	1676293	RGTHZURYLAQIGW-ZJUUUORDSA-N	296.581	3.689	50	40	CHGB	
C/C(=N/NC(=O)Nc1ccccc1)c1ccc(C)cc1	12447456	OOBSQOAYNWUUDX-AQTBWJFISA-N	267.332	3.541	50	40	CHGB	
COC1CCC(/C=C(/C#N)C2CCC(OC)CC2)CC1	17023208	CLIBYKQFLJWOIE-PTNGSMBKSA-N	277.408	3.847	50	40	CHGB	
O=C(CCCC[C@@H]1CCSS1)Nc1cccnc1	24332520	CEGIIPJEPQZGPR-GFCCVEGCSA-N	282.434	3.734	50	40	CHGB	biogenic
CC(C)CCOc1cc(C(=O)Cl)cc(F)c1F	95739776	MYCCZIWVACMLHQ-UHFFFAOYSA-N	262.683	3.769	50	40	CHGB	
CCCN(C(=O)CCl)c1cccc(C(C)C)c1	199755726	JCUZPNRKTIRTKZ-UHFFFAOYSA-N	253.773	3.792	50	40	CHGB	
COc1ccccc1/C=C(/C#N)c1nc2ccc(F)cc2[nH]1	408566403	GEGDASPIBIGIGD-WQLSENKSSA-N	293.301	3.775	50	40	CHGB	
COc1cccc(/C=C(/C#N)C(=O)Nc2ccccc2C)c1	16362917	IGUGDANJSGGMDI-GDNBJRDFSA-N	292.338	3.549	50	40	CHGB	
Cc1ccc(/C=C(/C#N)c2nc3ccccc3n2C)cc1	33932716	JLBOEBPEGXRDCW-PTNGSMBKSA-N	273.339	3.946	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)CCSc2ccccc2)cc1	233768	RZLSRBSAIKZGCN-QGOAFFKASA-N	298.411	3.628	50	40	CHGB	
N#CS/C(C(Cl)=C(Cl)Cl)=C(\Cl)[N+](=O)[O-]	17256958	IYHWWIRFHIBTPC-HWKANZROSA-N	293.946	3.771	50	40	CHGB	
C/C(=N\NC(=O)Cc1c[nH]c2ccccc12)C1CCCCC1	96288928	SRFVIKGWESZBMQ-DEDYPNTBSA-N	297.402	3.783	50	40	CHGB	
C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)NNc1ccccc1)C2	100261590	GCKSTEXGIZYKMX-SUMWQHHRSA-N	270.376	3.512	50	40	CHGB	
C/C(=N/NC(=O)c1ccccc1Cl)c1cccs1	12576606	DRZNGBWMJWFFDA-DHDCSXOGSA-N	278.764	3.556	50	40	CHGB	
CCc1ccc(/C=N/NC(=O)c2ccc(Cl)cc2)cc1	3469478	PSPRDBWNIYCQPJ-WOJGMQOQSA-N	286.762	3.666	50	40	CHGB	
Cc1ccc2c(c1)N(C(=O)CCl)C(C)(C)C[C@H]2C	538027	VEFBUBYOMNKMMO-LLVKDONJSA-N	265.784	3.853	50	40	CHGB	
O[C@H]1c2ccccc2[C@@H]2c3ccccc3[C@H]1[C@@H]2Cl	5049122	HTKZTKLBNHDWFD-JONQDZQNSA-N	256.732	3.570	50	40	CHGB	
C/C(CCc1ccccc1)=N\NC(=O)c1ccc(C)cc1	8043376	QBFXDLJAARLMEM-XDJHFCHBSA-N	280.371	3.734	50	40	CHGB	
C[C@@H]1CCC/C(=N/NC(=O)c2ccc(Cl)cc2)C1	13950248	RXKAJRZTOYXOCX-JITTUONFSA-N	264.756	3.636	50	40	CHGB	
C[C@@H](NC(=O)CCl)c1ccc(-c2ccccc2)cc1	3394175	MHSGVKKZQICGLV-GFCCVEGCSA-N	273.763	3.770	50	40	CHGB	
O=C(N/N=C/c1cccs1)c1ccc(Cl)c(Cl)c1	5677327	AXFOHKRSLZDKEB-VIZOYTHASA-N	299.182	3.819	50	40	CHGB	
Cc1cc(N(C)Cc2ccccc2)ncc1CCl	72223386	PPTMUYQMHNTXRS-UHFFFAOYSA-N	260.768	3.765	50	40	CHGB	
C[C@H](Br)c1ccc(C(F)(F)F)cn1	98091128	DCFVBBITQYFZAT-YFKPBYRVSA-N	254.049	3.556	50	40	CHGB	
C[C@@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/c1cccc(Cl)c1	100217800	DLBHSPFPFOCLNA-KKDNGISXSA-N	290.794	3.616	50	40	CHGB	
N#CC(=C(S)S)c1ncc(C(F)(F)F)cc1Cl	100662501	PQQYNCMZKTXCBI-UHFFFAOYSA-N	296.726	3.806	50	40	CHGB	
Cc1ccc(C)c(-c2csc(NC(=O)CCl)n2)c1	3246494	HTBFRLSZIPSFOT-UHFFFAOYSA-N	280.780	3.604	50	40	CHGB	
O=C(Cl)c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	6220383	YASHGRDOYUBRTA-UHFFFAOYSA-N	286.070	3.887	50	40	CHGB	
CCCCCOc1cc(C(=O)Cl)ccc1OC	33439287	CEEPDLRMNPAMKA-UHFFFAOYSA-N	256.729	3.643	50	40	CHGB	
BrCCc1cccc(CCBr)c1	135826242	DSNHDGANDCBSAV-UHFFFAOYSA-N	292.014	3.561	50	40	CHGB	
N#C/C(=C\[C@@H]1CC=CCC1)c1nc(O)c2ccccc2n1	140757	ORBSWSYAZWVCCK-GMCKNXKJSA-N	277.327	3.599	50	40	CHGB	
ClCCN1C[C@@H]2[C@@H]3CC[C@H](C3)[C@@]2(c2ccccc2)C1	104088944	MJQVHUFERXOXDM-DZUCGIPZSA-N	275.823	3.525	50	40	CHGB	
CSC1=C(C#N)[C@@H](c2ccc(C(C)C)cc2)CC(=O)N1	8972958	PBGFJPICRUKWOU-CYBMUJFWSA-N	286.400	3.512	50	40	CHGB	
CCc1ccccc1NC(=O)/C(C#N)=C\c1cccn1CC	408930986	FUDIEHQJQMSMDF-QINSGFPZSA-N	293.370	3.616	50	40	CHGB	
CC(C)(C)c1ccc(/C=N\NC(=O)Cc2ccccc2)cc1	33303468	CVIBLDFUXBEASE-ZHZULCJRSA-N	294.398	3.677	50	40	CHGB	
N#C/C(=C/c1cccs1)c1cccc([N+](=O)[O-])c1	5028064	UCEVHNNRZJWLBF-FLIBITNWSA-N	256.286	3.720	50	40	CHGB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C\c2ccccc2)c1	59474935	RBRXFAIHIDNGET-WJDWOHSUSA-N	276.339	3.849	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2O)cc1C	224518	WLBVGZIKIPXPMY-XNTDXEJSSA-N	292.338	3.555	50	40	CHGB	
ClCCN(CCCl)[C@H]1CCCc2ccccc21	1558007	LPSVQSDPVMQXOE-AWEZNQCLSA-N	272.219	3.844	50	40	CHGB	
CC[C@H](CCl)NC(=O)Nc1cccc2c1CCCC2	6002932	ZXKURNTUXBXFMG-GFCCVEGCSA-N	280.799	3.704	50	40	CHGB	
Cc1cc(OCCCBr)ccc1Cl	34118901	SXQWXHJXOKISFD-UHFFFAOYSA-N	263.562	3.812	50	40	CHGB	
CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CCl	79418668	PXIFJCVEAODUCB-UHFFFAOYSA-N	280.582	3.581	50	40	CHGB	
Cn1c(/C(C#N)=C\c2ccsc2)nc2ccccc21	96021622	ZDRSXPZSNWEBJU-WQLSENKSSA-N	265.341	3.699	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccc(C#N)cc2)cc1OC	409372933	QTLYRKMBXIGQOK-SXGWCWSVSA-N	290.322	3.640	50	40	CHGB	
O=C(CCCCCl)c1cc(F)c(F)cc1F	309195572	SLBRPTZJBKBCQJ-UHFFFAOYSA-N	250.647	3.696	50	40	CHGB	
CCCCCC/C=N/NC(=O)[C@H]1C[C@H]1c1ccccc1	97965573	ZOTVXAUIBYLCIN-COGMNKOPSA-N	272.392	3.863	50	40	CHGB	
CC(C)(CCl)C(=O)c1cc(F)c(F)c(F)c1	382681493	BLNJQYBUEMKJMO-UHFFFAOYSA-N	250.647	3.552	50	40	CHGB	
COc1ccc(NC(=O)/C(C#N)=C\c2ccc(C)cc2)cc1	5698405	JNSIJQSRWDQPPT-PTNGSMBKSA-N	292.338	3.549	50	40	CHGB	
N#C/C(=C\c1ccccc1O)C(=O)Nc1cccc(Cl)c1	5215085	IAVCQFSJRBPTNN-XYOKQWHBSA-N	298.729	3.591	50	40	CHGB	
N#C/C(=C\c1ccc(N2CCCC2)o1)c1ccccc1	885604	KDPGSRUAJCDRCJ-NTCAYCPXSA-N	264.328	3.944	50	40	CHGB	
N#C/C(=C\c1ccccc1)C(=O)NC1CCCCCCC1	3265285	GNPKTGCPGGGPEM-DTQAZKPQSA-N	282.387	3.823	50	40	CHGB	
O=C(Cc1cccc2ccccc12)N/N=C/c1ccsc1	5705013	QFZUUOSBCMMRRX-WOJGMQOQSA-N	294.379	3.594	50	40	CHGB	
CCc1ccccc1NC(=O)/C(C#N)=C\c1cccc(O)c1	6960016	ZCBRYOUJAULDCA-GDNBJRDFSA-N	292.338	3.500	50	40	CHGB	
Fc1cc(OC(F)(F)F)ccc1CBr	91252040	NLXMTHLJHXYXJN-UHFFFAOYSA-N	273.023	3.619	50	40	CHGB	
Cc1c(C(=O)CBr)sc2ccc(F)cc12	91696062	ZMOJLHHCKUKOSP-UHFFFAOYSA-N	287.153	3.926	50	40	CHGB	
O=C(Cl)CC12CC3CC(C1)CC(CC(=O)Cl)(C3)C2	97950293	SNRBLHMEOQZIKA-UHFFFAOYSA-N	289.202	3.884	50	40	CHGB	
Cc1nc(-c2cccs2)cc(C(=O)Cl)c1C	685937318	NLCYNNHLGILMIX-UHFFFAOYSA-N	251.738	3.806	50	40	CHGB	
CC(C)c1ccc(/C=C(\C#N)C(=O)Nc2nccs2)cc1	143498	ORKRHYVTVFTTCE-NTEUORMPSA-N	297.383	3.812	50	40	CHGB	
CN1C=C(C#N)CC[C@H]1Sc1ccc(Cl)cc1	5759980	CZWUWLUBVQMALK-CYBMUJFWSA-N	264.781	3.891	50	40	CHGB	
Cc1ccc(/C=C(\C#N)C(=O)N[C@H]2CCCC[C@H]2C)s1	3228514	XFAPKEIVFKTROA-ZGVOAXKLSA-N	288.416	3.658	50	40	CHGB	
COc1cccc(NC(=O)/C(C#N)=C/c2ccc(C)cc2)c1	20787016	KALCLHOJVKZUED-XNTDXEJSSA-N	292.338	3.549	50	40	CHGB	
N#C/C(=C/c1cccnc1)C(=O)Nc1cccc2ccccc12	96663246	MAYMTFZAHCHBDE-WJDWOHSUSA-N	299.333	3.780	50	40	CHGB	
N#C/C(=C\c1csc(C2CC2)n1)c1nc2ccccc2[nH]1	209258297	DBHSUGHCHZTVMZ-YRNVUSSQSA-N	292.367	3.961	50	40	CHGB	
COc1ccccc1NC(=O)C(C#N)=C1CCCCCC1	127296	RJPXOMVZFICNOZ-UHFFFAOYSA-N	284.359	3.808	50	40	CHGB	
O=C(CBr)c1cccc(SC(F)(F)F)c1	2243372	VZIRNYVFMKFXLJ-UHFFFAOYSA-N	299.111	3.876	50	40	CHGB	
O=C(NN=C1CCCC1)c1ccccc1N=C1CCCC1	4108304	MXQLTVBCEDRAIP-UHFFFAOYSA-N	283.375	3.993	50	40	CHGB	
O=C(Nc1ccc2ccccc2c1)C(Cl)Cl	4699507	ALYIISQNHBRYGJ-UHFFFAOYSA-N	254.116	3.582	50	40	CHGB	
Cc1c(Cl)cccc1NC(=O)[C@@H](Cl)[C@H](C)Cl	4852112	QKUHTDYZQVQXKW-XVKPBYJWSA-N	280.582	3.822	50	40	CHGB	
O=C1c2ccccc2O[C@@](Cl)(c2ccccc2)[C@@H]1Cl	1685411	VNKBNKLZRVUPCT-CABCVRRESA-N	293.149	3.961	50	40	CHGB	
ClCc1c(Cl)c(Cl)cc2c1OCOC2	4280790	CLOQXZUODIZVTN-UHFFFAOYSA-N	253.512	3.599	50	40	CHGB	
Cc1ccc(C(=O)N/N=C/[C@H](C)c2ccccc2)cc1	5277328	SESPESVCVINLSA-QCUKBLKESA-N	266.344	3.514	50	40	CHGB	
O=C(CCc1ccccc1)NN=C1CCCCCCC1	6338709	HROCEFORAGGRKS-UHFFFAOYSA-N	272.392	3.836	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C\C=C\c2ccco2)c1	65844636	LRWKOTZAVHYYJT-WTLARTHZSA-N	278.311	3.690	50	40	CHGB	
CCCc1cc(C(=O)N/N=C2\C[C@@H]3CC[C@@H]2C3)cs1	102327632	XTNHGUXNSDTVNM-VAMHUSOUSA-N	276.405	3.606	50	40	CHGB	
C/C(=N\NC(=O)[C@@H]1[C@@H]2CCCC[C@@]21C)c1oc(C)cc1C	408721186	LZURLNDSPDHMHR-STHNFXNQSA-N	288.391	3.563	50	40	CHGB	
O=Cc1ccc(OCCCCCCBr)cc1	43465221	CWFALOFIVBAZFV-UHFFFAOYSA-N	285.181	3.833	50	40	CHGB	
COc1ccc(C)c2cc(CCl)c(Cl)nc12	11985151	ZGSHUPKKSXWIPV-UHFFFAOYSA-N	256.132	3.944	50	40	CHGB	
CCOc1ccc(/C(C)=N/NC(=O)Nc2ccccc2)cc1	408772052	KVRNQMQKMMKZDH-CPNJWEJPSA-N	297.358	3.631	50	40	CHGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccncc2)cc1Cl	408735572	UMGSPIKMJCKZHK-MDWZMJQESA-N	297.745	3.589	50	40	CHGB	
N#C/C(=C\c1cccnc1)c1ccc(Br)cc1	13146920	PJHYWQHGIKTOMR-MDWZMJQESA-N	285.144	3.908	50	40	CHGB	
COc1ccc(C(=O)CCCCl)cc1C(F)(F)F	575360638	KNGMGDWBBSRABP-UHFFFAOYSA-N	280.673	3.916	50	40	CHGB	
CCCCC(=O)N/N=C/c1ccc(Cl)cc1Cl	1702881	FCHFCARNUBZEIK-OVCLIPMQSA-N	273.163	3.634	50	40	CHGB	
ClCCSc1ccc(Br)cc1	1736473	IFFUHWBFQAXYSI-UHFFFAOYSA-N	251.576	3.780	50	40	CHGB	
COc1ccccc1/C=C(\C#N)C(=O)c1sccc1C	44028440	ZWNKMTLTHHQOJE-UKTHLTGXSA-N	283.352	3.855	50	40	CHGB	
Cc1ccc(/C=N/NC(=O)c2ccc3ccccc3c2)cc1	58821933	AWTGHPXZGLNGOC-DEDYPNTBSA-N	288.350	3.912	50	40	CHGB	
Cc1ccc([S@](=O)[C@H]2[C@@H](Cl)[C@H]3CC[C@@H]2C3)cc1	4685935	DGKCHUVGSCHSNA-KNKMXPQBSA-N	268.809	3.509	50	40	CHGB	
C/C(=N/NC(=O)c1ccccc1Cl)c1ccc(F)cc1	35228111	NPOQNAILSHXLFD-ZDLGFXPLSA-N	290.725	3.633	50	40	CHGB	
COC(=O)[C@@H](Br)c1ccc(Cl)c(Cl)c1	22116336	GJCPCGAKJFTMFO-QMMMGPOBSA-N	297.963	3.602	50	40	CHGB	
BrCC1(CBr)CCCCC1	1764607	NOHGQDGEAXAEPW-UHFFFAOYSA-N	270.008	3.727	50	40	CHGB	
C[C@H](Cl)[C@H](Cl)C(=O)Nc1cccc(Cl)c1	4852099	PHRJUUFQAZPKIY-RCOVLWMOSA-N	266.555	3.513	50	40	CHGB	
N#C/C(=C/c1ccco1)c1nc2ccccc2s1	4981697	DBIXCVADFDLNNY-NTMALXAHSA-N	252.298	3.953	50	40	CHGB	
CCC(=O)N/N=C(\C)c1ccc(-c2ccc(Cl)cc2)o1	36636055	PGRZBIGFXNPUQW-LICLKQGHSA-N	290.750	3.850	50	40	CHGB	
Cc1ccc(C[C@@](C)(SC#N)C(=O)OCC(C)C)cc1	2291015	JBKQDHBWZZFOEF-MRXNPFEDSA-N	291.416	3.710	50	40	CHGB	
Cc1ccc(CBr)c(C(F)(F)F)c1	2382320	NMSCRLBUJIWGBQ-UHFFFAOYSA-N	253.061	3.909	50	40	CHGB	
COc1c(C(=O)Cl)cc2ccccc2c1Br	20136206	WFZGJYYQYYSUIO-UHFFFAOYSA-N	299.551	3.990	50	40	CHGB	
BrCC(CBr)c1ccccc1	59212881	QRNSGEFSAXCAKE-UHFFFAOYSA-N	277.987	3.560	50	40	CHGB	
O=C(NNc1cccc(Cl)n1)Nc1ccc(Cl)cc1	480142	ASHHZAWAPDWPGQ-UHFFFAOYSA-N	297.145	3.537	50	40	CHGB	
FC1(F)S[C@H](Cl)C(Cl)(Cl)C1(F)F	1697707	GBDYUVHNEKYCNA-SFOWXEAESA-N	263.470	3.700	50	40	CHGB	
C/C(=N\NC(=O)c1c[nH]c2ccccc12)[C@H]1C[C@H]2CC[C@@H]1C2	12343171	GOOORYDGQVACNL-OFCHDXQOSA-N	295.386	3.710	50	40	CHGB	
N#C/C(=C\c1c[nH]c2ccccc12)C(=O)OC1CCCCC1	502356	DLYQNEWRBKUSBW-JLHYYAGUSA-N	294.354	3.951	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1ccccc1-c1ccccc1	3319085	ZLPYSTJIWAFJDP-NSHDSACASA-N	259.736	3.919	50	40	CHGB	
Cc1cc(C(=O)CCl)c(C)n1Cc1ccc(F)cc1	3399197	WYOAGEYXJGUMDR-UHFFFAOYSA-N	279.742	3.714	50	40	CHGB	
C[C@@]12CCCC[C@@H]1[C@@H]2C(=O)N/N=C/c1ccccc1Cl	4117788	GTJONIFXFDUNPR-OSOQSIHTSA-N	290.794	3.616	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccccc3)nc2c1	4738902	NRCCRFCRDDVDSV-UVTDQMKNSA-N	259.312	3.936	50	40	CHGB	
CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)/N=C1/O[C@H](CCl)CS1	502139	WOZMOUDIKWPRNW-HVHWQNIASA-N	287.856	3.928	50	40	CHGB	
O[C@@H]1c2ccccc2[C@H]2c3ccccc3[C@H]1[C@@H]2Cl	104105833	HTKZTKLBNHDWFD-QKPAOTATSA-N	256.732	3.570	50	40	CHGB	
Cc1ccc(OC(F)(F)F)cc1CBr	91252043	BSYHAIGVGUZQGK-UHFFFAOYSA-N	269.060	3.789	50	40	CHGB	
O=P(N1CCCCC1)(N1CCCCC1)N1CCCCC1	95705628	CPKHPYQIXCUKQJ-UHFFFAOYSA-N	299.399	3.552	50	40	CHGB	
N#Cc1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1	575361694	GYMZEHGSCQZMIA-AWEZNQCLSA-N	255.704	3.721	50	40	CHGB	
CC(C)/C(=N/NC(=O)Nc1ccccc1)c1ccccc1	357864	DRIXUDKWBWZWDT-MNDPQUGUSA-N	281.359	3.868	50	40	CHGB	
FC(F)(F)CCOc1ccccc1CBr	70914253	URSRQSMBQWUHCC-UHFFFAOYSA-N	283.087	3.913	50	40	CHGB	
Cc1cc(Br)cc2cc(C(=O)Cl)[nH]c12	95095259	XGZVSCJNILVCDU-UHFFFAOYSA-N	272.529	3.618	50	40	CHGB	
Cl[C@H]1[C@@H](Cl)C2(CC2)[C@@H](Cl)[C@@H](Cl)[C@@H]1Cl	252515452	KCKKTTHXJDJMEK-FPUPQNONSA-N	282.425	3.817	50	40	CHGB	
COc1cc(F)cc(C(=O)CCCCBr)c1	382674331	JWPAUTFGGPUIPY-UHFFFAOYSA-N	289.144	3.582	50	40	CHGB	
C[C@@H](Br)C(=O)O[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C	104382412	INWMLICFAMVMEZ-COMAGPEQSA-N	289.213	3.528	50	40	CHGB	
O=C(CCl)c1ccc(Br)c(Cl)c1	67176061	JSEZPHOQDWBSTO-UHFFFAOYSA-N	267.937	3.524	50	40	CHGB	
Cc1ccc(C(=O)N/N=C2\CCCC[C@@H]2C)c(C)c1	4919493	HLLFRIDZCATCCV-FUYOWACXSA-N	258.365	3.599	50	40	CHGB	
N#C/C(=C/c1cccc(F)c1)c1ccc(C(=O)O)cc1	33516378	VOBOLMHSAYLRHD-ZSOIEALJSA-N	267.259	3.588	50	40	CHGB	
O=C(CCl)N(CC1CC1)c1cccc2ccc(O)cc12	199757953	UWFSGTNKSHIAQW-UHFFFAOYSA-N	289.762	3.527	50	40	CHGB	
CCCCCOc1c(F)cc(F)cc1C(=O)Cl	95739788	JQMNMTKCUIOEJU-UHFFFAOYSA-N	262.683	3.913	50	40	CHGB	
CCOP(=O)(OCC)/C(C#N)=C\C=C/c1ccco1	17220813	HTLULKHBZAQPRY-YYKSKGJFSA-N	281.248	3.966	50	40	CHGB	
C[C@]12CC[C@H]3[C@H](C(C=O)=C4C=CCC[C@@]43C)[C@@H]1CC[C@@H]2O	4933937	FFKFXLVAOGMGIV-KZYORJDKSA-N	286.415	3.655	50	40	CHGB	
Cc1ccccc1/C=C(/C#N)c1cccc([N+](=O)[O-])c1	6207772	VIDBYDACYQCKFH-DHDCSXOGSA-N	264.284	3.967	50	40	CHGB	
CN(CCC#N)c1ccc(/C=C(\C#N)C(=O)C(C)(C)C)cc1	6831360	YQEMWODJNAUPPW-NTCAYCPXSA-N	295.386	3.559	50	40	CHGB	
O=C(CCCCCBr)OCc1ccccc1	36056263	CRQXYWRYKDAOKA-UHFFFAOYSA-N	285.181	3.685	50	40	CHGB	
N#CC(C#N)=C1C=C2C=C(N3CCCCC3)CC[C@H]2CC1	58158330	MJCXXEWEFRJYID-CQSZACIVSA-N	279.387	3.830	50	40	CHGB	
CO[C@@H](c1ccccc1)c1nc(CCl)cs1	72417714	UYPFUFLTYLZTJK-NSHDSACASA-N	253.754	3.618	50	40	CHGB	
Cc1cc(C)cc(/C=C(\C#N)c2nnc3n2CCCCC3)c1	96400768	ZJIPPYCOMGQPHU-LFIBNONCSA-N	292.386	3.686	50	40	CHGB	
CCN(CC)c1ccc(C(=C(C#N)C#N)C(F)(F)F)cc1	140894	RXYKPINIWALZDR-UHFFFAOYSA-N	293.292	3.896	50	40	CHGB	
C[C@@H](Cl)C(=O)Nc1ccc(Cl)cc1C(F)(F)F	8855818	JMAMOGLJJAPISH-RXMQYKEDSA-N	286.080	3.925	50	40	CHGB	
[C-]#[N+][C@H](c1ccccc1C)S(=O)(=O)c1ccc(C)cc1	100045482	QNXPAUZUSGSOOL-INIZCTEOSA-N	285.368	3.695	50	40	CHGB	
C[C@H]1CCCC/C1=N\NC(=O)c1cc2ccccc2cc1O	6183881	LGPGSOACRQGWIO-NWLJZCLZSA-N	296.370	3.841	50	40	CHGB	
CCCn1c(CCCl)nc2cccc(Cl)c21	36909971	VEDZNVYBAPYDIL-UHFFFAOYSA-N	257.164	3.881	50	40	CHGB	
O=C(NCCCCCCCl)OCc1ccccc1	136219260	DBNVCZNFHVTZMG-UHFFFAOYSA-N	269.772	3.712	50	40	CHGB	
COc1cc(CBr)c(F)c(C(F)(F)F)c1	91252075	RISYNKJCXPMUQS-UHFFFAOYSA-N	287.050	3.748	50	40	CHGB	
O=C(CCCCBr)c1cc(F)c(F)c(F)c1	382712006	ZMQFRAMFDHMWFR-UHFFFAOYSA-N	295.098	3.852	50	40	CHGB	
O=C(O)[C@H](Br)c1ccc(Cl)c(Cl)c1	85221051	IACGHLYHQNBYMP-SSDOTTSWSA-N	283.936	3.514	50	40	CHGB	
Cc1cccc2c1N(C(=O)CCl)C(C)(C)C[C@H]2C	223234531	PMODFEYRCQBYMV-LLVKDONJSA-N	265.784	3.853	50	40	CHGB	
C/C(=N\NC(=O)CC(C)C)c1ccc(Cl)c(Cl)c1	4651816	VLZZQFKECAOAPS-CXUHLZMHSA-N	287.190	3.880	50	40	CHGB	
CC(C)c1cc(C(=O)N/N=C2\C[C@H]3CC[C@@H]2C3)cs1	20550108	ILCZDEGBCZGSGZ-SGVFRHMUSA-N	276.405	3.777	50	40	CHGB	
ICc1ccc2ccccc2c1	71254650	NRAPOKBVGBEDFC-UHFFFAOYSA-N	268.097	3.775	50	40	CHGB	
O=C(N/N=C\c1c[nH]c2ccccc12)c1ccccc1Cl	36162810	CWVGRHXUBKLZMC-GRSHGNNSSA-N	297.745	3.585	50	40	CHGB	
C[C@H](Cl)C(=O)N[C@@H](C)c1cccc2ccccc12	36962958	KWYHBUOQIJXTJV-QWRGUYRKSA-N	261.752	3.644	50	40	CHGB	in-vitro
C[C@H](Sc1ccc(Cl)cc1)C(=O)NN=C1CCCC1	59474269	KOMBEJQTLOZIAQ-JTQLQIEISA-N	296.823	3.867	50	40	CHGB	
N#C/C(=C/c1ccccc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1	33615729	RHMZFDGTZKIQRQ-JYRVWZFOSA-N	295.254	3.567	50	40	CHGB	
COc1cc(C(=O)[C@H](Cl)c2ccccc2)ccc1F	134139855	KTTYFMCMODJRHZ-CQSZACIVSA-N	278.710	3.997	50	40	CHGB	
COC(=O)N[C@H](Sc1ccc(C)cc1)C(Cl)Cl	101411143	FDDJHFMIQYSNKV-SNVBAGLBSA-N	294.203	3.573	50	40	CHGB	
N#CC(C(=O)c1ccc(Cl)cc1)=C1Nc2ccccc2N1	535998	TXJIDWYLPDJXOP-UHFFFAOYSA-N	295.729	3.795	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C2\CCC[C@H]2C)c1	4670509	GTPRHFLZJLIGNU-XROPSADXSA-N	254.333	3.574	50	40	CHGB	
O=C(NN=C1CCCCCC1)c1ccc(Cl)s1	15934309	BTPWYVIOJKXFII-UHFFFAOYSA-N	270.785	3.842	50	40	CHGB	
CC(C)(C)c1ccccc1OCCBr	19803913	CHWACSCPLIMTIU-UHFFFAOYSA-N	257.171	3.758	50	40	CHGB	
Fc1cc(CBr)cc(F)c1OCC(F)F	86895088	NBNXQWMXGLOVNI-UHFFFAOYSA-N	287.050	3.504	50	40	CHGB	
N#C/C(=C\c1cccc(OC(F)F)c1)c1ccccn1	96314001	XWKUJJCESWLRKP-XYOKQWHBSA-N	272.254	3.747	50	40	CHGB	
CCSC(SCC)=C(C#N)c1ccccn1	162574	ZUSAFVJEIXUOGN-UHFFFAOYSA-N	250.392	3.780	50	40	CHGB	
C[C@]12CCCC[C@H]1[C@@H]2C(=O)N/N=C/c1ccccc1Cl	175264	GTJONIFXFDUNPR-BAVRZAEBSA-N	290.794	3.616	50	40	CHGB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)c2ccoc2C)C1	358414	BTGCLWKWVOTLAF-BVFVFODLSA-N	272.348	3.606	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccc(OC)c(OC)c2)cc1	1717633	HKABZTOSZIYENZ-GDNBJRDFSA-N	295.338	3.777	50	40	CHGB	
C=CCOC(=O)/C(C#N)=C\c1ccc(-c2ccc(C)cc2)o1	44932805	GHOPAFKYTWJCQL-PTNGSMBKSA-N	293.322	3.891	50	40	CHGB	
Cc1cc(/C=C(/C#N)C(=O)N(C)C)c(C)n1C1CCCCC1	59333697	VMXPSYMCNTYPAI-WJDWOHSUSA-N	299.418	3.605	50	40	CHGB	
C/C(=N\NC(=O)CSCc1ccc(C)cc1)C(C)(C)C	408777148	VXARAIRZYUDSRF-GHRIWEEISA-N	292.448	3.766	50	40	CHGB	
CC(C)(C)C1=C[C@H](Cl)[C@@](Cl)(C(C)(C)C)C(=O)C1=O	2271629	LEUWHXYMAWMEJP-XPTSAGLGSA-N	291.218	3.742	50	40	CHGB	
CC(C)(C)OC(=O)n1ccc2ccc(C(=O)CCl)cc21	72233647	UZCBFVPEKRTYKM-UHFFFAOYSA-N	293.750	3.846	50	40	CHGB	
Cc1cccc2c1N(C(=O)CCl)C(C)(C)C[C@@H]2C	223234470	PMODFEYRCQBYMV-NSHDSACASA-N	265.784	3.853	50	40	CHGB	
C=CCSC1=C(C#N)[C@@H](c2ccc(CC)cc2)CC(=O)N1	4179938	HMNZAYPNYOABQC-CQSZACIVSA-N	298.411	3.507	50	40	CHGB	
COc1c(Br)cc(C(C)C)cc1C(=O)Cl	57339170	CLDVACYFTVFQNR-UHFFFAOYSA-N	291.572	3.960	50	40	CHGB	
CSC1=C(C#N)[C@H](C)C2=C(O)CC(C)(C)CC2=N1	100649272	FYVORUCTPPGRHK-QMMMGPOBSA-N	262.378	3.807	50	40	CHGB	
COc1ccccc1NC(=O)/C(C#N)=C/c1ccc(C)s1	2749376	XYDBRCHGWJKZHM-FMIVXFBMSA-N	298.367	3.611	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c(C)c1	8336169	QAOBFABNGSYEHG-GDNBJRDFSA-N	294.310	3.976	50	40	CHGB	
CN(C)c1ccc(C(=C(C#N)C#N)c2ccccc2)s1	16186564	AGIFASVBPQNSGO-UHFFFAOYSA-N	279.368	3.663	50	40	CHGB	
Cc1cccc(CSS(=O)(=O)c2ccccc2)c1	40546081	YUKCDBACVVZQBU-UHFFFAOYSA-N	278.398	3.617	50	40	CHGB	
FC(F)(F)C(F)(F)C(F)(F)CCCOCCCl	1565659645	VYKZKICWEPGJQQ-UHFFFAOYSA-N	290.606	3.855	50	40	CHGB	
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccco1	1102854	TUJDYODSVJXSGE-DHZHZOJOSA-N	286.718	3.787	50	40	CHGB	
N#C/C(=C/c1ccccc1)C(=O)NC1CCCCCCC1	3265286	GNPKTGCPGGGPEM-SSZFMOIBSA-N	282.387	3.823	50	40	CHGB	
CCOc1ccc(/C(C)=N/NC(=O)c2ccc(C)cc2)cc1	6047929	BFTBEYXSPMOFLV-XMHGGMMESA-N	296.370	3.548	50	40	CHGB	
CC[C@]1(C)Oc2ccccc2C(=O)[C@]1(Cl)SC#N	19909229	ONKCLOMAAAJFFL-STQMWFEESA-N	281.764	3.580	50	40	CHGB	
CCCOc1c(Cl)cc(C(=O)Cl)cc1OC	72209142	IVMQAMATJFGQGD-UHFFFAOYSA-N	263.120	3.516	50	40	CHGB	
C[C@H]1C[C@H](Br)[C@H](Br)[C@H](C)[C@@H]1C	104102908	WXAASQRFNWAVIQ-JTPBWFLFSA-N	284.035	3.825	50	40	CHGB	
C[Si](C)(C)O[Si](C)(CCl)O[Si](C)(C)C	169747819	CJTIFKQBRPAZRJ-UHFFFAOYSA-N	270.981	3.539	50	40	CHGB	
O=C(CCCCl)c1c(F)c(F)c(F)c(F)c1F	575358794	RPQSTDJTRZENKR-UHFFFAOYSA-N	272.600	3.584	50	40	CHGB	
Cc1ccc(CNC(=O)CCCCCBr)cc1	80943358	DHJZREVFLSEFSL-UHFFFAOYSA-N	298.224	3.567	50	40	CHGB	in-vitro
NC(=O)c1cc(F)cc(S(F)(F)(F)(F)F)c1	97950045	HOLSCWIIFRPMDH-UHFFFAOYSA-N	265.178	3.582	50	40	CHGB	
CCC(/C=C\c1ccccc1)=N\NC(=O)c1ccccc1	17142993	NVLUWSJEWWDZLL-ILSXBRLJSA-N	278.355	3.896	50	40	CHGB	
O=C(CCCCCCl)NCCc1ccc(Cl)cc1	2576623	XPHXVCKJDHZTKM-UHFFFAOYSA-N	288.218	3.798	50	40	CHGB	
CC(C)=CCC[C@H](C)CCC/C(C)=N/NC(N)=O	4550438	MCXXQSSIHYOZEK-UJUPCEQOSA-N	253.390	3.583	50	40	CHGB	
CCCC[P@@](=O)(CCl)c1cccc([N+](=O)[O-])c1	5793190	SGNUNFZZFYIYFY-QGZVFWFLSA-N	275.672	3.580	50	40	CHGB	
COc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1	33572352	CRFLAHOKZNHXLA-ZROIWOOFSA-N	280.283	3.668	50	40	CHGB	
O=C(N/N=C/c1cc2ccccc2[nH]1)c1ccccc1Cl	3203204	LWPCFWIVJAUIHE-VCHYOVAHSA-N	297.745	3.585	50	40	CHGB	
CC[C@@H](Cl)C(=O)c1sccc1Br	306813262	AJUDIMHMVBQFEQ-ZCFIWIBFSA-N	267.575	3.711	50	40	CHGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2sccc2C)c1	213089885	HQUMFZQFJGKTNH-LCYFTJDESA-N	282.368	3.911	50	40	CHGB	
Fc1ccc(OC(F)(F)F)c(F)c1CBr	1083809758	FEMADUIVIVYIHN-UHFFFAOYSA-N	291.013	3.758	50	40	CHGB	
Cc1nc2c(C)cccc2c2c1C[C@H](CBr)O2	84525	ZCZDSPQPIYWKEB-SNVBAGLBSA-N	292.176	3.550	50	40	CHGB	
C=C(C)CSC1=C(C#N)[C@H](c2ccc(C)cc2)CC(=O)N1	278362	YXDDELVDUVCJGC-AWEZNQCLSA-N	298.411	3.643	50	40	CHGB	
CCOC(=O)/C(C#N)=C(/C)c1ccc2ccccc2c1	17176023	WALZSBZJMAJECZ-VBKFSLOCSA-N	265.312	3.700	50	40	CHGB	
O=C(CCl)N(Cc1ccccc1)Cc1cccs1	32126436	HGVQYBPVVJMZMJ-UHFFFAOYSA-N	279.792	3.516	50	40	CHGB	
CC(C)c1ccc(/C=N\NC(=O)Cc2ccc(F)cc2)cc1	33318426	VSSPJAYESHEVOH-NDENLUEZSA-N	298.361	3.642	50	40	CHGB	
O=C(CCl)CCc1c(Cl)cccc1Cl	585150707	VHXGJIIZWFZYHU-UHFFFAOYSA-N	251.540	3.734	50	40	CHGB	
C[C@]12CCC=CC1=C(C=O)[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12	4933936	FFKFXLVAOGMGIV-NQSUBMFWSA-N	286.415	3.655	50	40	CHGB	
C[C@@H](Sc1ccc(Cl)cc1)C(=O)NN=C1CCCC1	59474270	KOMBEJQTLOZIAQ-SNVBAGLBSA-N	296.823	3.867	50	40	CHGB	
CCOc1cc(Br)c(CCl)cc1OCC	4206457	LLKGGFRVYUNUPJ-UHFFFAOYSA-N	293.588	3.985	50	40	CHGB	
CC(C)(C#Cc1ccc(F)c(F)c1)O[Si](C)(C)C	575180626	JERPMUGHPMXAHI-UHFFFAOYSA-N	268.379	3.946	50	40	CHGB	
COc1ccc(/C=C(\C#N)c2ccccc2[N+](=O)[O-])cc1	1715083	DILSXJQLZOYEKZ-JLHYYAGUSA-N	280.283	3.668	50	40	CHGB	
N#CC(C#N)=Cc1ccc(OCc2ccccc2C#N)cc1	4180237	VDAZQBMOABJZMN-UHFFFAOYSA-N	285.306	3.568	50	40	CHGB	
O=[S@](O)CCCCCSSc1ccccc1	17190094	XXHTVLKANALNKG-UHFFFAOYSA-N	276.448	3.819	50	40	CHGB	
CCc1ccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CCC3)cc1	20010470	ZSIFELPGECUBKK-SFHVURJKSA-N	292.382	3.740	50	40	CHGB	
CCc1ccc(/C=C(/C#N)C(=O)Nc2ccc(O)cc2)cc1	5985097	UZCOUDGEVBDPFY-PTNGSMBKSA-N	292.338	3.500	50	40	CHGB	
C[C@@H](Cl)c1nc2cc(Br)ccc2[nH]1	37441978	AWWOWLNIAXVUIY-RXMQYKEDSA-N	259.534	3.625	50	40	CHGB	in-vitro
CC(C)S(=O)(=O)c1ccc(CCl)c2ccccc12	85393794	AMOYJFWYMUMFKT-UHFFFAOYSA-N	282.792	3.761	50	40	CHGB	
CC(C)(C)C(=O)/C(C#N)=C\C=C\c1ccccc1[N+](=O)[O-]	96663112	DIBPCSZBQBQEIZ-POGDJVRHSA-N	284.315	3.673	50	40	CHGB	
CCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)cc1	160777	ABTMKDPTARLURG-SFQUDFHCSA-N	277.323	3.824	50	40	CHGB	
CCCC(CCC)=NNC(=O)COc1ccc(Cl)cc1	4155458	YOHVGDSRVUYZOM-UHFFFAOYSA-N	296.798	3.791	50	40	CHGB	
C[C@H](Cl)C(=O)Nc1nc2c(F)cc(Cl)cc2s1	20131994	WJOQAOLWBVACBW-BYPYZUCNSA-N	293.150	3.655	50	40	CHGB	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)CCl	32115767	JSLREWHVSHKICX-ZCFIWIBFSA-N	267.539	3.569	50	40	CHGB	
C[C@@H]1Cc2ccccc2N1C(=O)[C@@H](Cl)c1ccccc1	36720034	NNZIZIFAGLDBHA-WBMJQRKESA-N	285.774	3.944	50	40	CHGB	
N#CC(=C\c1ccc[nH]1)/C(O)=N/c1nc2ccccc2s1	41120745	RDMFUAWPOSDCPP-CSKARUKUSA-N	294.339	3.820	50	40	CHGB	
ClCc1ccc(Oc2cccnc2Br)nc1	43220367	LJENIUAIEXPBAG-UHFFFAOYSA-N	299.555	3.770	50	40	CHGB	
N#C/C(=C\Nc1ccc(Cl)cc1)C(=O)Nc1ccccc1	57414005	BHMHSLGBAIPLLK-VAWYXSNFSA-N	297.745	3.798	50	40	CHGB	
ClCc1nc(-c2cc(Cl)ccc2Cl)no1	34797584	WAMXLLQTGKVYRZ-UHFFFAOYSA-N	263.511	3.782	50	40	CHGB	
C[C@@H](CBr)Oc1cccc2c1CCCC2	41389326	SKGPXKVNHSXQRZ-JTQLQIEISA-N	269.182	3.728	50	40	CHGB	
CC1=CC(C)(C)N(C(=O)[C@H](C)Cl)c2ccc(F)cc21	223235512	AXVNBYAZYGAFHJ-JTQLQIEISA-N	281.758	3.982	50	40	CHGB	
COc1ccccc1-c1cc(C(=O)Cl)c(C)c(C)n1	685937383	OESBBTPLNSYSQD-UHFFFAOYSA-N	275.735	3.753	50	40	CHGB	
O=C(N/N=C\c1ccc(Cl)c(Cl)c1)c1ccccc1	31719333	XFDSKWJJZDYBBF-MFOYZWKCSA-N	293.153	3.757	50	40	CHGB	
Cc1ccc2[nH]c(/C(C#N)=C\[C@@H]3C[C@@H]4C=C[C@H]3C4)nc2c1	12462615	ZKASZTPBMXNUTO-XVSRGSIWSA-N	275.355	3.991	50	40	CHGB	
ClCc1nc2ccc(Br)cc2s1	84199054	PTTFOYWEXXBJPK-UHFFFAOYSA-N	262.559	3.798	50	40	CHGB	
OCc1ccc(S(F)(F)(F)(F)F)cc1F	97949946	KOIOTESUJQFJAB-UHFFFAOYSA-N	252.179	3.975	50	40	CHGB	
N#C/C(=C(/O)CCCl)c1nc2ccccc2s1	106959568	WLKUOAZFVFPLLL-NTMALXAHSA-N	264.737	3.718	50	40	CHGB