smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cc(C)c(CBr)c(OCC(C)C)c1	96526274	BOGYNVIZJNTFMU-UHFFFAOYSA-N	271.198	4.233	50	40	CIGB	
C[C@H]1CC(C)(C)N(C(=O)[C@@H](C)Cl)c2cc(F)ccc21	223827480	WLIYNAIFMAIXNW-VHSXEESVSA-N	283.774	4.072	50	40	CIGB	
CC(C)(C)OC(=O)N/N=C/c1ccc(-c2ccccc2)cc1	5613675	XQBUZKVQMIOJOP-CPNJWEJPSA-N	296.370	4.212	50	40	CIGB	
O=S(=O)(N=P(Cl)(Cl)Cl)c1ccccc1	95697009	SZQITFUDRKDOTG-UHFFFAOYSA-N	292.511	4.038	50	40	CIGB	
N#C/C(=C/c1c[nH]c2ccccc12)c1ccccc1F	6345095	NMGPXAZFVDJQNL-XFXZXTDPSA-N	262.287	4.371	50	40	CIGB	
CC(=O)Nc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1	17314590	NZWNZVPIRBSIBV-XNTDXEJSSA-N	296.757	4.363	50	40	CIGB	
CC(C)C(=O)/C(C#N)=C/c1ccc(-c2ccccc2F)o1	44027275	YIMQOCDBKCMGND-FMIVXFBMSA-N	283.302	4.218	50	40	CIGB	
O=Cc1cc(S(F)(F)(F)(F)F)ccc1F	97949959	LWVYGZGWRNJVBG-UHFFFAOYSA-N	250.163	4.296	50	40	CIGB	
FC(F)(F)c1ccc2sc(CBr)nc2c1	2585992	KUAVZYOLZWNIMY-UHFFFAOYSA-N	296.111	4.210	50	40	CIGB	
CN(NC(=O)Nc1cccc2ccccc12)c1ccccc1	1758591	FCZJIZFBODQKDN-UHFFFAOYSA-N	291.354	4.013	50	40	CIGB	
C[C@H](Cl)c1nc(Cl)cc(-c2ccccc2)n1	72207457	RXKSPAFLAGWBJD-QMMMGPOBSA-N	253.132	4.097	50	40	CIGB	
Cc1cc(C)c(NC(=O)/C(C#N)=C\c2ccccc2)c(C)c1	6683510	CXLMONFUONLYFB-BOPFTXTBSA-N	290.366	4.158	50	40	CIGB	
Cc1cc(CBr)c(CBr)cc1C	100337416	IOBJXTVLJABQLM-UHFFFAOYSA-N	292.014	4.093	50	40	CIGB	
CCc1ccccc1NC(=O)/C(C#N)=C/c1sccc1C	1097212	LVWUDHJVLXTRFT-GXDHUFHOSA-N	296.395	4.165	50	40	CIGB	
CC(C)(C)C(=O)/C(C#N)=C/c1cccc(C(F)(F)F)c1	6357145	OVESGAWBWFKICJ-YRNVUSSQSA-N	281.277	4.228	50	40	CIGB	
O=[N+]([O-])c1ccc(S[C@@H]2[C@@H](Cl)[C@H]3CC[C@@H]2C3)cc1	13756495	ZGDCSEUAGPTHBJ-FQPOAREZSA-N	283.780	4.093	50	40	CIGB	
O=[S@]1Nc2cc(/N=N/c3ccccc3)ccc2S1	18130220	JZBYPPNDBLEJSI-JKGDOXCYSA-N	275.358	4.198	50	40	CIGB	
Cc1ccsc1/C=C(/C#N)c1cccc([N+](=O)[O-])c1	33772780	BFYCXJRFZABDEZ-WQLSENKSSA-N	270.313	4.029	50	40	CIGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)c1ccc(F)cc1	408777986	NOZSDDSHYQHJKI-GHXNOFRVSA-N	273.694	4.249	50	40	CIGB	
COc1cc(/C=C/C#N)ccc1OCc1ccc(C)cc1	6233835	IKNLZCDPZMWMBX-ONEGZZNKSA-N	279.339	4.119	50	40	CIGB	
Cc1cccc(/C=C(\C#N)c2ccc(C(F)(F)F)cn2)c1	12781192	YUOJSXHLQRCAMP-MDWZMJQESA-N	288.272	4.473	50	40	CIGB	
C[C@@H]1CC(C)(C)N(C(=O)CCCCl)c2ccccc21	223239905	HIHLRQUSEOSZEH-GFCCVEGCSA-N	279.811	4.324	50	40	CIGB	
Cc1cc(/C=C(\C#N)c2cccc(Cl)c2)c(C)n1C	443483	HAEYRZUDYKJQAA-OVCLIPMQSA-N	270.763	4.360	50	40	CIGB	
Cc1c(Cl)cccc1NC(=O)/C(C#N)=C/c1ccccc1	5697191	ZTVKMCWHPIOOCS-GXDHUFHOSA-N	296.757	4.194	50	40	CIGB	
N#C/C=C/c1ccc(OCc2ccccc2Cl)cc1	33653867	OOERXJJEMVBDPP-ONEGZZNKSA-N	269.731	4.456	50	40	CIGB	
O=[N+]([O-])c1ccc(C[C@@H](Cl)c2ccccc2)cc1	1666528	YUUIMRUHIPDWSH-CQSZACIVSA-N	261.708	4.117	50	40	CIGB	
N#C/C(=C\c1ccc(N2CCCCC2)o1)c1cccc(F)c1	1060424	OUPWYEZGLXGOCJ-NTCAYCPXSA-N	296.345	4.473	50	40	CIGB	
FC(F)(F)[C@@H](C(Cl)Cl)C(Cl)(Cl)Cl	1571156	IQLJGAZAAZMRDB-SFOWXEAESA-N	284.319	4.339	50	40	CIGB	
N#CC(C#N)=C(/C=C/c1ccccc1Cl)C1CC1	5897705	ZDORCOOPBLXHOO-BQYQJAHWSA-N	254.720	4.107	50	40	CIGB	
C[C@@H](Cl)C(=O)Nc1cccc(Oc2ccccc2)c1	2650145	CULGWIRHEWTUQH-LLVKDONJSA-N	275.735	4.045	50	40	CIGB	
N#C/C(=C1/C=C/C(=N/O)C(Cl)=C1)c1ccc(Cl)cc1	4945966	KASFVGQOBYGUEY-ZOCPVQLTSA-N	291.137	4.140	50	40	CIGB	
O=C(NN(c1ccccc1)c1ccccc1)C1CCCC1	13140885	ZOJVTUJMICBGGY-UHFFFAOYSA-N	280.371	4.046	50	40	CIGB	
CCOc1cc(/C=C/C#N)ccc1OCc1ccccc1	76562437	CAFITKDRRHVWJK-RMKNXTFCSA-N	279.339	4.201	50	40	CIGB	
Cc1ccc(-c2ccc(C=C(C#N)C#N)o2)cc1Cl	10434597	SGCNNWATVIFZII-UHFFFAOYSA-N	268.703	4.339	50	40	CIGB	
IC[C@H]1CC[C@@H]2CCCC[C@@H]2C1	71254606	ADYQLAVZKBOMMR-GARJFASQSA-N	278.177	4.028	50	40	CIGB	
ClCc1c2c(nc3ccc(Cl)cc13)CCC2	82479866	NORRYNRLHWMKID-UHFFFAOYSA-N	252.144	4.116	50	40	CIGB	
CC1(C)SC(N)=C(C#N)[C@@H](c2ccc(Cl)cc2)S1	19204667	WQZDOUWHVOTNOT-LLVKDONJSA-N	296.848	4.291	50	40	CIGB	
N#C/C(=C/c1cccs1)c1ccc2ccccc2n1	48312235	LWKNNUDOOVJLPP-RAXLEYEMSA-N	262.337	4.360	50	40	CIGB	
N#C/C(=C\c1ccc(C#N)cc1)c1ccc(Cl)cc1	495847	DZUGAAWYSGCPPI-OQLLNIDSSA-N	264.715	4.276	50	40	CIGB	
Cc1cc(C(=O)CCCCCl)ccc1Br	2517989	RORYZXLFCFOOMQ-UHFFFAOYSA-N	289.600	4.349	50	40	CIGB	
N#C/C(=C/c1ccncc1)c1cccc2ccccc12	5104180	QYBFMQRNTOVHFE-VBKFSLOCSA-N	256.308	4.299	50	40	CIGB	
N#C/C(=C\C=C/C1CCCCC1)C1CCC([N+](=O)[O-])CC1	17023128	FYMMURQHDUFGRZ-WLTDFXCXSA-N	288.391	4.408	50	40	CIGB	
COc1cc(/C=C(/C#N)c2cccc(Cl)c2)ccc1O	31934935	UDZNYDGSIPLGCG-QPEQYQDCSA-N	285.730	4.118	50	40	CIGB	
N#C/C=C/c1ccc(OCc2ccccc2C#N)c(Cl)c1	33752387	MQBWWORLXARKIS-ONEGZZNKSA-N	294.741	4.327	50	40	CIGB	
CCCC[C@@H](CC)C(=O)OC(=O)[C@H](CC)CCCC	95712959	TVPCUVQDVRZTAL-ZIAGYGMSSA-N	270.413	4.489	50	40	CIGB	
O=C(N[C@@H](CCl)c1ccccc1)c1ccc(Cl)cc1	1393025	QBJNAWSXHBAAPV-AWEZNQCLSA-N	294.181	4.050	50	40	CIGB	
O=C(O[C@H]1CCCC[C@H]1C1CCCCC1)C(Cl)Cl	1685991	SHSGDXBQJKXNIP-RYUDHWBXSA-N	293.234	4.472	50	40	CIGB	
N#C/C(=C\c1ccccc1Cl)C(=O)c1ccccc1	5723048	OOFWLLJVEWJZKX-GXDHUFHOSA-N	267.715	4.130	50	40	CIGB	
COc1ccccc1/C=C(/C#N)c1nc2ccccc2s1	32266712	VVXRBMPFEHACHG-RAXLEYEMSA-N	292.363	4.369	50	40	CIGB	
CN(C)c1ccc(/C=C(/C#N)c2cccc(Cl)c2)cc1	17159541	QMQIRPOOHNVHLU-GDNBJRDFSA-N	282.774	4.470	50	40	CIGB	
N#C/C(=C/c1cccc2ccccc12)c1ccccn1	5673483	LFWISBONUKNTDB-VBKFSLOCSA-N	256.308	4.299	50	40	CIGB	
CC(=O)N/N=C/c1cc(C)c2cc(C(C)C)ccc(C)c1-2	7946583	SSUJXNDBEIHIRX-VXLYETTFSA-N	282.387	4.002	50	40	CIGB	
CCCCN(CCCC)C(=O)/C(C#N)=C/c1ccccc1	96597711	KWYXPOCUTBGYES-SAPNQHFASA-N	284.403	4.022	50	40	CIGB	
CC1(C)Cc2ccccc2/C(=C(\C#N)c2ccccc2)N1	100098756	IVLFOVCEMYFLTE-ZCXUNETKSA-N	274.367	4.003	50	40	CIGB	
O=[P@@](Cl)(Nc1ccccc1)C(Cl)Cl	102130269	KHVSLZATUOTLKZ-ZDUSSCGKSA-N	258.472	4.292	50	40	CIGB	
ClCc1nc(-c2ccccc2-c2ccccc2)no1	96032028	TWDBLDOENGSXMS-UHFFFAOYSA-N	270.719	4.142	50	40	CIGB	
COc1ccc2ccccc2c1C(=O)CCCCl	36183098	UPIPGMDVURDRGV-UHFFFAOYSA-N	262.736	4.050	50	40	CIGB	
CC(C)C[C@H](CCl)Cc1nc2ccccc2[nH]1	5882054	GJWUONTVVIPMDT-NSHDSACASA-N	250.773	4.007	50	40	CIGB	
CCN(Cc1ccccc1)c1ccc(C=C(C#N)C#N)cc1	13137499	JAFGLFJHIQTWMQ-UHFFFAOYSA-N	287.366	4.144	50	40	CIGB	
CCc1ccc(NC(=O)/C(C#N)=C\c2ccccc2C)cc1	213093051	OUAJGSUFLVKHIF-ATVHPVEESA-N	290.366	4.103	50	40	CIGB	
CC[C@H](Cl)C(=O)c1cc(Cl)cc(F)c1Cl	308783745	WNOCGGCJPFEGGV-ZETCQYMHSA-N	269.530	4.333	50	40	CIGB	
COc1cccc(/C=C(/C#N)c2cccc(Cl)c2)c1OC	408598992	NEBWSKVPRAIODX-ZROIWOOFSA-N	299.757	4.421	50	40	CIGB	
CCCCCC(=O)N/N=C(/C)c1ccc2ccccc2c1	6655679	STWBRHRVUBYHCZ-RGEXLXHISA-N	282.387	4.260	50	40	CIGB	
CCOc1ccccc1/C=C(/C#N)c1nc2ccccc2[nH]1	16693349	ICMCSFNYFHZGMG-KAMYIIQDSA-N	289.338	4.026	50	40	CIGB	
FC(F)Oc1ccc(Nc2nc(CCl)cs2)cc1	48981132	XMVWWQASTXOZAB-UHFFFAOYSA-N	290.722	4.227	50	40	CIGB	
CC(C)[C@@H]1CC[C@@H](C)C[C@@]12O[C@H](CCl)CS2	4775510	BLLNAFYATKPPPN-NDBYEHHHSA-N	262.846	4.146	50	40	CIGB	
CCc1ccc2c(Cl)c(C(=O)NN=C(C)C)sc2c1	32578432	HAEPYEVLBLSREK-UHFFFAOYSA-N	294.807	4.243	50	40	CIGB	
CC(C)c1ccc(N(CC2CCC2)C(=O)CCl)cc1	199756921	VMNPBJONHSVADY-UHFFFAOYSA-N	279.811	4.182	50	40	CIGB	
O=C(Nc1cccc(Cl)c1)c1ccc(CCl)cc1	12172521	HRYVWBIPAPJFLY-UHFFFAOYSA-N	280.154	4.331	50	40	CIGB	
COC(=O)c1sc(-c2ccc(C)cc2)cc1N=C=S	57519815	GTNCOYVNJPJTKU-UHFFFAOYSA-N	289.381	4.244	50	40	CIGB	
Cc1ccc(Cl)c(C(=O)CCCCBr)c1	308801843	MXEAXVHFVRYTMA-UHFFFAOYSA-N	289.600	4.396	50	40	CIGB	
CCO[C@@H](O[Si](CC)(CC)CC)C(C)(F)F	627280255	XIMZSZZGBZVFDA-JTQLQIEISA-N	254.393	4.026	50	40	CIGB	
O=C(Nc1ccccc1)[C@H](Cl)c1ccc(Cl)cc1	38258067	LIRKWEIMBMOUGY-CYBMUJFWSA-N	280.154	4.259	50	40	CIGB	
COc1ccccc1/C=C(/C#N)c1cccc(Cl)c1	408598960	MBMYDHXLNNAZLJ-ZROIWOOFSA-N	269.731	4.413	50	40	CIGB	
COc1ccc(C(=O)CCCCCl)cc1C(F)(F)F	575360093	DAEHAPXRYSOGQZ-UHFFFAOYSA-N	294.700	4.306	50	40	CIGB	
O=C(CCCCCCCl)c1cccnc1Cl	2392744	YSWXJWMTRLEZHP-UHFFFAOYSA-N	260.164	4.107	50	40	CIGB	
N#CC(C#N)=C/C=C(\Cl)c1ccc(Br)cc1	158269	KJKQFLURDRNVJA-SDQBBNPISA-N	293.551	4.002	50	40	CIGB	
Cc1csc(/C(C#N)=C\c2ccc(OC(F)F)cc2)n1	96843816	HHYVDXOVXQBUSB-WDZFZDKYSA-N	292.310	4.117	50	40	CIGB	
[C-]#[N+]C(=C\c1ccc(O)cc1)/C(=C/c1ccc(O)cc1)[N+]#[C-]	60184509	YBMVKDUTYAGKEW-WHYMJUELSA-N	288.306	4.318	50	40	CIGB	in-man
ICCC12CC3CC(CC(C3)C1)C2	82880357	NIVVVTFIOJWQJR-UHFFFAOYSA-N	290.188	4.028	50	40	CIGB	
COc1ccc(/C(C#N)=C/c2ccc(OC)c(Cl)c2)cc1	408582977	QGMBNYQLNCEKLP-NTEUORMPSA-N	299.757	4.421	50	40	CIGB	
C=CCOC(=S)SSC(Cl)(Cl)Cl	1676171	VNWUEVGSSXZSNC-UHFFFAOYSA-N	283.654	4.183	50	40	CIGB	
CC(/C=C/C=C(C)/C=C/c1ccc(N(C)C)cc1)=C\C=O	221865261	LYVPDAVLABNTOF-KROFXTHXSA-N	281.399	4.414	50	40	CIGB	
CCCCCCCCCC[S@@](=O)CCCl	98008417	JOQSFTJNYOZKAH-HNNXBMFYSA-N	252.851	4.115	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)cc1)c1ccc(C#N)cc1	409368819	NZGZAHBLNWCDHI-DHDCSXOGSA-N	264.715	4.276	50	40	CIGB	
O=C(CCl)c1c(-c2ccccc2)[nH]c2ccccc12	2656177	QXRBUGZOPDWQSM-UHFFFAOYSA-N	269.731	4.256	50	40	CIGB	
CC(C)[C@@H]1CC[C@@H](C)C/C1=N\NC(=O)Nc1ccccc1	5275374	CFZXRYKOACOKLV-HDNZXOQESA-N	287.407	4.256	50	40	CIGB	
O=C(N[C@@H]1CCCc2ccccc21)[C@@H](Cl)c1ccccc1	6885478	JYINXRVWLSWCPT-SJORKVTESA-N	299.801	4.160	50	40	CIGB	
ClCSc1nc2cc(Cl)ccc2s1	5574325	KXPJHVYDXQNJQL-UHFFFAOYSA-N	250.175	4.238	50	40	CIGB	
O=[N+]([O-])c1ccccc1S[C@H]1[C@@H](Cl)[C@@H]2CC[C@@H]1C2	100693126	VEZUZAWGGMQDML-MNUQUWEESA-N	283.780	4.093	50	40	CIGB	
CCCCCCCCCCOCCOCCCl	100075495	WIQVVWQSIOTXIC-UHFFFAOYSA-N	264.837	4.399	50	40	CIGB	
CC[C@@H](C)c1ccc2nc(NC(=O)[C@H](C)Cl)sc2c1	20132056	QAOYDKQCIXCSML-BDAKNGLRSA-N	296.823	4.376	50	40	CIGB	
C[C@H](Cl)C(=O)N1c2cc(F)ccc2[C@@H](C)CC1(C)C	223827543	WLIYNAIFMAIXNW-UWVGGRQHSA-N	283.774	4.072	50	40	CIGB	
FC(F)(F)c1ccccc1OCCCCBr	36949690	WCIARFLPNNJPRI-UHFFFAOYSA-N	297.114	4.259	50	40	CIGB	
COc1ccc2cc(Br)ccc2c1CCCl	96527993	XVNYRMYUIVJTCJ-UHFFFAOYSA-N	299.595	4.392	50	40	CIGB	
Cc1cccc(C(=O)CCCCCBr)c1	382676331	SNHIRJOMEJUORL-UHFFFAOYSA-N	269.182	4.133	50	40	CIGB	
Cc1ccc([C@H](C)CCN(CCCl)CCCl)cc1	3159166	XGZRWUKQBTWNQF-CQSZACIVSA-N	288.262	4.268	50	40	CIGB	
O=C(CCCCCCl)c1ccc(F)c(Cl)c1	43212724	TULAGOLHEDJGHV-UHFFFAOYSA-N	263.139	4.461	50	40	CIGB	
C[C@@H]1Cc2cc(/C=C(\C#N)c3ccccc3)ccc2O1	408710949	ZQSVZMAIQXHRMZ-VVBXCHJUSA-N	261.324	4.074	50	40	CIGB	
CCN(CC)c1ccc(/C=C(/C#N)c2ccc(F)cc2)o1	39127356	YWTGFRPSPAJWLA-KAMYIIQDSA-N	284.334	4.329	50	40	CIGB	
O=C(Cl)c1ccc(-c2nc3ccc(F)cc3s2)cc1	45920064	KAOFFWQFQVVXPR-UHFFFAOYSA-N	291.734	4.481	50	40	CIGB	
Cc1cc(N2CCCc3ccccc32)ncc1CCl	72223907	OOAFZELMMCKTCR-UHFFFAOYSA-N	272.779	4.213	50	40	CIGB	
O=C(CCCCBr)c1ccc(Cl)s1	214995343	XURULOGUFTYSJW-UHFFFAOYSA-N	281.602	4.149	50	40	CIGB	
O=C(CCl)Nc1ccc(Sc2ccccc2)cc1	28003827	FATZNMVZHACSGW-UHFFFAOYSA-N	277.776	4.015	50	40	CIGB	
CC(=O)Nc1ccc(S(F)(F)(F)(F)F)cc1	100801481	OSCSYABSGFOAGO-UHFFFAOYSA-N	261.215	4.302	50	40	CIGB	
N#CC1=CN(Cc2ccccc2)[C@H](c2ccccc2)C=C1	1705827	XQTIHUZCFVZFPG-IBGZPJMESA-N	272.351	4.207	50	40	CIGB	
CCc1ccc(OCc2ccc(C(=O)Cl)cc2)cc1	6124232	CULRKBVWIBRVBC-UHFFFAOYSA-N	274.747	4.207	50	40	CIGB	
N#C/C(=C\c1ccc(N2CCCC2)o1)c1ccc(F)cc1	9324123	RHAPEHDYWOOXNH-SDNWHVSQSA-N	282.318	4.083	50	40	CIGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccccc2Cl)c1	215797841	IDAUSLGPAYCLRA-UVTDQMKNSA-N	296.757	4.194	50	40	CIGB	
C[C@@H](Cl)C(=O)N1c2ccccc2CCc2ccccc21	236599	DFFNQNMWXYFKSF-GFCCVEGCSA-N	285.774	4.077	50	40	CIGB	
CN(C)c1ccc(/C=C(\C#N)c2c(F)cccc2F)cc1	1597803	KTZXPDSHZONUIM-JLHYYAGUSA-N	284.309	4.095	50	40	CIGB	
N#C/C(=C/c1ccc(O)cc1)c1cccc(Cl)c1	31934963	LAEIGOPFMRVHBN-JYRVWZFOSA-N	255.704	4.110	50	40	CIGB	
Fc1c(Cl)cc(CBr)cc1Cl	97436567	SIDNJQFJDBSHOT-UHFFFAOYSA-N	257.917	4.027	50	40	CIGB	
CCCCOc1ccc(F)c(CBr)c1F	98210760	WSNQTPDBDBOPJP-UHFFFAOYSA-N	279.124	4.039	50	40	CIGB	
O=C(C[C@@H](Cl)C(Cl)(Cl)Cl)c1ccccc1	3137842	DWILRNWJLNBKDV-SECBINFHSA-N	285.985	4.237	50	40	CIGB	
Cc1ccc(/C=C(/C#N)c2nc3ccccc3s2)o1	33936248	LKXSSWLLZJRRPD-FLIBITNWSA-N	266.325	4.262	50	40	CIGB	
C=CCC[P+](CC)(c1ccccc1)c1ccccc1	104186905	KJRMKYNGLQZXFJ-UHFFFAOYSA-N	269.348	4.251	50	40	CIGB	
C(#CP(c1ccccc1)c1ccccc1)c1ccccc1	1873468	PPFOMDCEYDBUAE-UHFFFAOYSA-N	286.314	4.129	50	40	CIGB	
OCc1cc(Cl)cc(S(F)(F)(F)(F)F)c1	97949969	JXKDNNYDGFDTFO-UHFFFAOYSA-N	268.634	4.490	50	40	CIGB	
ClCc1nc2c(Cl)ccc(Cl)c2s1	95950091	FOVPQQCLRGBFLR-UHFFFAOYSA-N	252.553	4.342	50	40	CIGB	
O=C(O[C@@H]1CCCC[C@@H]1C1CCCCC1)C(Cl)Cl	1685988	SHSGDXBQJKXNIP-VXGBXAGGSA-N	293.234	4.472	50	40	CIGB	
Cc1ccc(F)cc1C(=O)[C@@H](Cl)c1ccccc1	127010030	HSAQLPLBHUGZTA-AWEZNQCLSA-N	262.711	4.297	50	40	CIGB	
CCCCCCCCCC(=O)N/N=C/c1cccs1	1740026	GOJLFOAMLRWTBK-DTQAZKPQSA-N	280.437	4.339	50	40	CIGB	
CCCCCC/C(C)=N/NC(=O)c1ccc(C)cc1C	6052601	WSBWXPIWIDGTMO-OBGWFSINSA-N	274.408	4.380	50	40	CIGB	
N#C/C(=C/c1cccc2ccccc12)C(=O)Nc1ccccc1	33284219	UTAOIGRJQJBHKV-LGMDPLHJSA-N	298.345	4.385	50	40	CIGB	
CC(=O)O[C@@H]1c2ccccc2[C@@H]2c3ccccc3[C@@H]1[C@@H]2Cl	104105246	OUFYNMFSTBQMMF-BSDSXHPESA-N	298.769	4.141	50	40	CIGB	
CCN1c2ccc(C=C(C#N)C#N)cc2[C@@H](C)CC1(C)C	113789481	NWQHFVYZYSUQKB-ZDUSSCGKSA-N	279.387	4.229	50	40	CIGB	
CCCC/C(=N/NC(=O)c1cccc(C)c1)c1ccccc1	12403860	IUYYVOOJPIMVDG-ZZEZOPTASA-N	294.398	4.319	50	40	CIGB	
N#C/C(=C\C=C\c1ccco1)C(=O)Nc1ccc(Cl)cc1	17024673	VMXRPRVBNDERMR-BPXMHNPASA-N	298.729	4.035	50	40	CIGB	
COc1cc(OC)c(/C=C(/C#N)c2ccccc2)cc1Cl	409364033	MWQHYIHVADOOMK-ZSOIEALJSA-N	299.757	4.421	50	40	CIGB	
CC(C)(CCl)C(=O)c1ccc(OC(F)(F)F)c(F)c1	575360956	VOTYGZXZRVEHQD-UHFFFAOYSA-N	298.663	4.172	50	40	CIGB	
O=C(/C=C/c1ccc(OCCCl)cc1)c1ccccc1	4267816	KUJDJBSAWFQAPB-DHZHZOJOSA-N	286.758	4.200	50	40	CIGB	
CCCC(C)(C)OOC(C)(C)C#C[C@@](C)(O)C(C)(C)C	2273604	SUXUPOIBXJHHHJ-QGZVFWFLSA-N	284.440	4.092	50	40	CIGB	
Cc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)s1	33451516	IXQBQNZQMBFGOT-WQLSENKSSA-N	270.313	4.029	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)cc1)c1ccc(C(=O)O)cc1	1569655	UWVBZVQYFQOBKL-ZROIWOOFSA-N	283.714	4.102	50	40	CIGB	
CCOP(=O)(OCC)/C(C#N)=C/c1ccc(Cl)cc1	1624761	NLVRAZLJCRNHBX-UKTHLTGXSA-N	299.694	4.471	50	40	CIGB	
Cc1cccc(Cl)c1C(=O)CCCCBr	308782380	DHPGPQFSQQWZLH-UHFFFAOYSA-N	289.600	4.396	50	40	CIGB	
O=C(c1ccccc1)[C@@H](Cl)[C@H](Cl)c1ccccc1	1615289	JKSKLBKKFIAHAE-KGLIPLIRSA-N	279.166	4.457	50	40	CIGB	
C[C@@H](Cl)C(=O)c1ccc(Oc2ccccc2)cc1	19803153	MUZDKHZNDQSVLV-LLVKDONJSA-N	260.720	4.289	50	40	CIGB	
CC(C)(C)C1CCC(=NNC(=O)c2ccccc2)CC1	48623	FTCPOSAISGNVBW-UHFFFAOYSA-N	272.392	4.009	50	40	CIGB	
N#C/C(=C\c1ccccc1O)c1ccc(Cl)cc1	511963	MGPSFOHIEWBNBS-UKTHLTGXSA-N	255.704	4.110	50	40	CIGB	
O=C(CCl)Nc1ccccc1Sc1ccccc1	3289363	NSQCHYBQXPMOKS-UHFFFAOYSA-N	277.776	4.015	50	40	CIGB	
CCCCCCCOc1ccc(C=C(C#N)C#N)cc1	103759906	IDKHPMZJDCSZOV-UHFFFAOYSA-N	268.360	4.466	50	40	CIGB	
COc1c(F)cc(F)cc1C(=O)[C@@H](Cl)c1ccccc1	575358183	MPIFOPBXINUKJK-ZDUSSCGKSA-N	296.700	4.136	50	40	CIGB	
CCN(C(=O)c1ccc(CCl)cc1)c1ccccc1	37342706	RJICCLUWSLRSQI-UHFFFAOYSA-N	273.763	4.092	50	40	CIGB	
COc1ccc(S(F)(F)(F)(F)F)cc1C#N	97950043	PJEIIZOKLWCTDY-UHFFFAOYSA-N	259.199	4.224	50	40	CIGB	
Br[C@@H]1CC1(c1ccccc1)c1ccccc1	1722115	QWRHDBXSRWIYNB-CQSZACIVSA-N	273.173	4.140	50	40	CIGB	
Cc1ccsc1C(=O)[C@H](Cl)c1ccccc1	88111884	POEJWFSUFPKOCE-LLVKDONJSA-N	250.750	4.219	50	40	CIGB	
N#C/C(=C/c1cccc(Cl)c1)c1nc2ccc(F)cc2[nH]1	408569161	ZFEAMTGYMDDRLW-WDZFZDKYSA-N	297.720	4.420	50	40	CIGB	
O=C(NN=C1CCCCCCC1)c1cccc(Cl)c1	5428156	FAZREDRCHNPSJR-UHFFFAOYSA-N	278.783	4.170	50	40	CIGB	
N#C/C(=C\c1cccc(Cl)c1)C(=O)c1ccccc1	5723045	XEINMLXWTSFILX-NTEUORMPSA-N	267.715	4.130	50	40	CIGB	
O=Cc1cc(F)cc(S(F)(F)(F)(F)F)c1	97949963	DBZCRWYMVZMAQC-UHFFFAOYSA-N	250.163	4.296	50	40	CIGB	
Cc1cccc(C(=O)NN=C2CCC(C(C)(C)C)CC2)c1	5619454	GUTPGBZZPDNELA-UHFFFAOYSA-N	286.419	4.317	50	40	CIGB	
Cc1ccc(/C(C#N)=C/c2ccc(N(C)C)cc2)cc1	70414	NZDXGADMBTYPMF-SFQUDFHCSA-N	262.356	4.125	50	40	CIGB	
Cc1ccc2sc(C(=O)CBr)c(C)c2c1	161919	BEGKHWMWXSYGJZ-UHFFFAOYSA-N	283.190	4.096	50	40	CIGB	
Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c(C)c1	4864135	QXNGBRZKWSRUOT-XNTDXEJSSA-N	273.339	4.244	50	40	CIGB	
FC(F)(F)c1ccc(CBr)cc1Cl	71867279	DRGNXDDQVUFCEF-UHFFFAOYSA-N	273.479	4.254	50	40	CIGB	
CCO[Si](CCCCc1ccccc1)(OCC)OCC	204523043	XLNRATCYWYJUOR-UHFFFAOYSA-N	296.483	4.058	50	40	CIGB	
Cc1ccc2nc(/C(C#N)=C/c3cccc(F)c3)[nH]c2c1	5045184	SVMNBYATQSKTST-MDWZMJQESA-N	277.302	4.075	50	40	CIGB	
Cc1ccc(-n2c(C)cc(C(=O)CCl)c2C)c(C)c1	20285398	FYHPLRXVRVQLOQ-UHFFFAOYSA-N	275.779	4.132	50	40	CIGB	
O=C(Cl)c1ccc(-c2ccccc2Br)o1	41107613	IFZFIQZAKTVXOD-UHFFFAOYSA-N	285.524	4.088	50	40	CIGB	
C[Si](C)(C)O[C@@H](c1ccccc1)C(F)(F)n1ccnc1	223063584	FFBQLDBFDFDCLW-ZDUSSCGKSA-N	296.393	4.025	50	40	CIGB	
CCOc1ccc(/C=C(\C#N)c2ccc(OC)cc2)cc1	408581125	GGHBPKNOSJJHLJ-FOWTUZBSSA-N	279.339	4.158	50	40	CIGB	
CCCCCCC(=O)N/N=C/c1ccc(C(C)C)cc1	1956809	DNEZMXGGFUBYNA-QGOAFFKASA-N	274.408	4.231	50	40	CIGB	
CCCC1CCC(=NNC(=O)c2ccc(C)cc2)CC1	5457184	CNFLAZGQEFWDLR-UHFFFAOYSA-N	272.392	4.071	50	40	CIGB	
N#C/C(=C\c1ccc(OC(F)F)cc1)C(=O)c1ccccc1	5754811	LBHWXLSMRLJZBV-GXDHUFHOSA-N	299.276	4.078	50	40	CIGB	
ClCc1nc(-c2cccc(Oc3ccccc3)c2)no1	34797587	UVQDMVGBKPECQS-UHFFFAOYSA-N	286.718	4.268	50	40	CIGB	
N#C/C(=C\c1cccs1)Sc1nc2ccccc2[nH]1	408598592	FEWZODINZLEXAM-DHZHZOJOSA-N	283.381	4.281	50	40	CIGB	
CC(C)(CCl)C(=O)c1cc(Cl)ccc1Cl	308821916	YPLNECLPCDJQMU-UHFFFAOYSA-N	265.567	4.441	50	40	CIGB	
COc1cc(C)c(C(=O)[C@@H](Cl)c2ccccc2)cc1C	575358075	IDDHVEVKKDVLHO-INIZCTEOSA-N	288.774	4.475	50	40	CIGB	
Fc1cccc2c1[C@@H](Br)c1ccccc1-2	1695025	YNWCTHGHXGNWKJ-ZDUSSCGKSA-N	263.109	4.290	50	40	CIGB	
Cc1ccccc1P(c1ccccc1)c1ccccc1C	59458243	VXBOQUXGRAKYGH-UHFFFAOYSA-N	290.346	4.062	50	40	CIGB	
Cc1nc(N2CCCc3ccccc32)ccc1CCl	72224949	ZVRSUMAICKBDDR-UHFFFAOYSA-N	272.779	4.213	50	40	CIGB	
Cc1cc(CBr)c(F)cc1C(F)(F)F	91251922	URFTTWLWYFEASU-UHFFFAOYSA-N	271.051	4.048	50	40	CIGB	
CC(C)[C@H]1CC[C@@H](C)C/C1=N\NC(=O)Nc1ccccc1	5275358	CFZXRYKOACOKLV-AFOCRCJBSA-N	287.407	4.256	50	40	CIGB	
CCCCCc1ccc(C(=O)NN(C)c2ccccc2)cc1	5614860	PPLOFMXDHIYOAT-UHFFFAOYSA-N	296.414	4.201	50	40	CIGB	
CC[C@H](C)c1ccc2nc(NC(=O)[C@H](C)Cl)sc2c1	20132059	QAOYDKQCIXCSML-IUCAKERBSA-N	296.823	4.376	50	40	CIGB	
N#C/C(=C\C=C\c1ccccc1)c1ccc2c(c1)OCO2	409366827	YXEGTASHXTYVOU-LHQXNBGVSA-N	275.307	4.036	50	40	CIGB	
Cc1ccc(-c2ccc(C(=O)Cl)o2)c(Br)c1	49906019	HXXWBQIDOCFQTR-UHFFFAOYSA-N	299.551	4.397	50	40	CIGB	
CCC(C)(C)OOC(C)(C)C#CC1(OC)CCCCC1	100699154	QQDLYAAYBDIYHN-UHFFFAOYSA-N	282.424	4.255	50	40	CIGB	
Cc1cccc2c1N(C(=O)[C@H](C)Cl)C(C)(C)C[C@@H]2C	223235946	IQCCZVKCMOTKBK-RYUDHWBXSA-N	279.811	4.241	50	40	CIGB	
COc1c(Cl)cc(-c2ccccc2)cc1C(=O)Cl	57339972	LTWVDUIGITVZMD-UHFFFAOYSA-N	281.138	4.395	50	40	CIGB	
N#C/C(=C\c1ccccc1F)c1ccc(C(F)(F)F)cn1	12521856	BTYQTYRFXCAWEO-YRNVUSSQSA-N	292.235	4.304	50	40	CIGB	
CCCCCCCCNC(=O)/C(C#N)=C\c1cccs1	105406981	AKRWBGOLBPXTQY-OWBHPGMISA-N	290.432	4.132	50	40	CIGB	
CCOc1cc(/C=C(\C#N)c2ccc(C)cc2)ccc1O	560332	RVBZTMAVNXRLNN-MHWRWJLKSA-N	279.339	4.164	50	40	CIGB	
Cc1ccc([S@](=O)C[C@H](Cl)c2ccccc2)cc1	5438782	IEMZKJYMYDVLIS-YJBOKZPZSA-N	278.804	4.083	50	40	CIGB	
OCc1cc(S(F)(F)(F)(F)F)ccc1Cl	97949968	YRZHFWSMRASOIL-UHFFFAOYSA-N	268.634	4.490	50	40	CIGB	
CC1(C)Cc2cc(/C=C(\C#N)c3ccccc3)ccc2O1	408710761	JKYPRCDMHWVVBK-GZTJUZNOSA-N	275.351	4.464	50	40	CIGB	
CCc1ccc(NC(=O)/C(C#N)=C\c2sccc2C)cc1	33471962	BSMUGVREBJLHFY-UVTDQMKNSA-N	296.395	4.165	50	40	CIGB	
N#CSc1ccc(NC(=O)c2cccc(Cl)c2)cc1	16398820	OOWUEYFWODXTIJ-UHFFFAOYSA-N	288.759	4.165	50	40	CIGB	
O=C(Cl)c1cc(Cl)c(Cl)c(OC(F)(F)F)c1	98210690	YMCSBRUHKNPZNV-UHFFFAOYSA-N	293.455	4.271	50	40	CIGB	
BrCc1ccc2c(Br)cccc2c1	137836099	PSVVMNONOHGTFC-UHFFFAOYSA-N	299.993	4.497	50	40	CIGB	
CC(C)(C)c1cc(C(=O)N=C=S)cc(C(C)(C)C)c1O	5379828	CFDOVGICNWIUQZ-UHFFFAOYSA-N	291.416	4.230	50	40	CIGB	
N#CC(=C1CCCC1)c1nc(-c2ccccc2O)cs1	181868	TWHDANXBCWCHBY-UHFFFAOYSA-N	282.368	4.367	50	40	CIGB	aggregator
CCCC(CCC)=NNC(=O)c1cc(Cl)ccc1OC	5792098	MEIVWIXQTSDSSX-UHFFFAOYSA-N	296.798	4.035	50	40	CIGB	
O=C(Cl)/C=C/c1ccc(-c2ccccc2Cl)o1	16450583	NZZWUPZTYCOWBP-SOFGYWHQSA-N	267.111	4.379	50	40	CIGB	
ClCc1nc2ccc(Cl)c(Cl)c2s1	95950095	CGVFHMRRAIKJSO-UHFFFAOYSA-N	252.553	4.342	50	40	CIGB	
C[C@H]1CCC/C(=N/NC(=O)c2ccc(C(C)(C)C)cc2)C1	4113311	TUAKFMPZOMRWPK-LAVFMPCWSA-N	286.419	4.280	50	40	CIGB	
FC(F)(F)C[C@H](Cl)/C=C(\Cl)C(F)(F)F	64370183	VDWLGNLWODLYEN-NEEJPGSVSA-N	260.992	4.231	50	40	CIGB	
N#C/C(=C\c1cccc(F)c1)c1nc2ccccc2o1	5071463	NWFIWHGQTNLKRR-XYOKQWHBSA-N	264.259	4.031	50	40	CIGB	
CCOc1ccccc1/C=C(/C#N)C(=O)c1sccc1C	48325127	XKCPQHCBBZLZNN-UVTDQMKNSA-N	297.379	4.245	50	40	CIGB	
O=C/C(=C(/Cl)C(F)(F)F)c1ccc(Cl)cc1	2540162	VRKKYEVKEFVYFG-HJWRWDBZSA-N	269.049	4.051	50	40	CIGB	
N#C/C(=C\C=C\c1ccccc1)Cn1cnc2ccccc21	408691869	VBMPEZDMMLDYRZ-PNTUOKEUSA-N	285.350	4.200	50	40	CIGB	
O=C(Cl)c1ccccc1OCc1ccc(F)cc1Cl	40451488	FWIYECYGBFMIIZ-UHFFFAOYSA-N	299.128	4.437	50	40	CIGB	
C[C@@H]1CC(C)(C)N(C(=O)CCl)c2ccc(Cl)cc21	223234620	LVUDEMCFIXTZRV-SECBINFHSA-N	286.202	4.198	50	40	CIGB	
CC(C)(C)Oc1ccc(C(=O)CCCCCl)cc1	575357860	XLTYFPNHRMABPW-UHFFFAOYSA-N	268.784	4.456	50	40	CIGB	
CCCCc1ccc2nc(NC(=O)[C@H](C)Cl)sc2c1	20132040	ZQNYYVXGIKVVSV-VIFPVBQESA-N	296.823	4.205	50	40	CIGB	
COc1cccc(C(=O)CCCCCCCl)c1	43212773	HWQMUWOFNTXBAW-UHFFFAOYSA-N	254.757	4.067	50	40	CIGB	
Cc1cc(C(=O)Cl)cc(C)c1OCCC(C)C	95739845	GLPQZZKQJDZUEC-UHFFFAOYSA-N	254.757	4.107	50	40	CIGB	
O=C(NN=C1CCC(c2ccccc2)CC1)c1ccccc1	4156335	LLHRZZBIJOENAK-UHFFFAOYSA-N	292.382	4.130	50	40	CIGB	
CCCCCCCCC(=O)N/N=C/c1sccc1C	97965608	ZJBLCQUAUXVSIH-FOWTUZBSSA-N	280.437	4.257	50	40	CIGB	
FC(F)c1cc(Br)cc(CBr)c1	238605032	CTCULAYIHDSLFE-UHFFFAOYSA-N	299.940	4.282	50	40	CIGB	
O=C(c1cccc(Oc2ccccc2)c1)C(Cl)Cl	100044813	BRWYXBQGVNYOBM-UHFFFAOYSA-N	281.138	4.465	50	40	CIGB	
Cc1ccc(F)cc1C(=O)CCCCCBr	382680633	ARDUGXMNQRUBKW-UHFFFAOYSA-N	287.172	4.272	50	40	CIGB	
O=C(CCCCCl)c1ccc(F)c(C(F)(F)F)c1	575360906	LOKVQVHXVMSQKH-UHFFFAOYSA-N	282.664	4.436	50	40	CIGB	
C[C@H]1CC(C)(C)N(C(=O)[C@@H](C)Cl)c2ccc(F)cc21	223236393	VAIKDOOCMAQXED-VHSXEESVSA-N	283.774	4.072	50	40	CIGB	
O=C(c1c[nH]c2ccccc12)[C@@H](Cl)c1ccccc1	3281046	ASZBJIFVTIEZFN-HNNXBMFYSA-N	269.731	4.331	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)[C@H](C)Cl)c2cc(Cl)ccc21	223823845	TVPGWDFNRNMVGW-JTQLQIEISA-N	298.213	4.496	50	40	CIGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(Cl)cc2)cc1	59484064	PEQQVWRAQCBQEE-UVTDQMKNSA-N	296.757	4.194	50	40	CIGB	
CC(C)CN(C(=O)CCl)c1cccc(C(C)C)c1	199758910	TYHNGFGVTKRAOC-UHFFFAOYSA-N	267.800	4.038	50	40	CIGB	
Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)[C@H](C)Cl	539236	DBWNONUELHMABD-NEPJUHHUSA-N	279.811	4.241	50	40	CIGB	
Cl[C@@H](c1ccccc1)[C@H](Cl)CN1CCCCC1	1842962	JAEXLMVYOWKEGY-KGLIPLIRSA-N	272.219	4.060	50	40	CIGB	
N#C/C=C(\N)c1ccc(Oc2ccc(Cl)c(F)c2)cc1	100924747	MFOAXVLNWIGYFR-CHHVJCJISA-N	288.709	4.095	50	40	CIGB	
Cc1ccccc1COc1ccc(/C=C/C(=O)Cl)cc1	218722673	SJQRYASSWFTPGT-DHZHZOJOSA-N	286.758	4.353	50	40	CIGB	
C[C@]12OO[C@H](c3ccccc31)c1c2ccc2ccccc12	1618265	BKPSIVHKYKDHJO-MOPGFXCFSA-N	274.319	4.468	50	40	CIGB	
Cc1ccc2nc(/C(C#N)=C\c3ccccc3C)[nH]c2c1	33586156	DZFYCYXAUGOEGI-GDNBJRDFSA-N	273.339	4.244	50	40	CIGB	
Cc1ccccc1COc1cccc(/C=C/C(=O)Cl)c1	218725495	PCOZXGAGNPVFDR-MDZDMXLPSA-N	286.758	4.353	50	40	CIGB	
N#C/C(=C/c1cccs1)c1nc(C2CC2)cs1	4020499	CKIPPKOUNIAYNH-POHAHGRESA-N	258.371	4.146	50	40	CIGB	
N#C/C(=C\c1ccc(N2CCCCC2)o1)c1ccccc1	408843402	FIIMRKHDCGQRQR-DTQAZKPQSA-N	278.355	4.334	50	40	CIGB	
O=C(Cl)[C@@H](Sc1ccccc1)c1ccccc1	4269917	SPKWYGZSJLEGNM-ZDUSSCGKSA-N	262.761	4.285	50	40	CIGB	
CCn1c(/C(C#N)=C/c2sccc2C)nc2ccccc21	4535857	RBLYQVVXQPKUIJ-JLHYYAGUSA-N	293.395	4.490	50	40	CIGB	
CCOC(=O)CSSc1cc(Cl)ccc1Cl	496267	BOPCRLKZVJPGEQ-UHFFFAOYSA-N	297.228	4.297	50	40	CIGB	
Clc1cccc2cc(CBr)sc12	74942471	FQQZTXCROHDGPO-UHFFFAOYSA-N	261.571	4.450	50	40	CIGB	
CCc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1	1114660	UKVFNZGALBQADD-LFIBNONCSA-N	278.311	4.221	50	40	CIGB	
CCO[C@H](CC(F)(F)F)O[Si](CC)(CC)CC	627281312	NEORGUDHJLFRHC-JTQLQIEISA-N	272.383	4.323	50	40	CIGB	
Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)OC(C)C)o2)cc1	5214600	FSYANOJRDCRIJR-XNTDXEJSSA-N	295.338	4.114	50	40	CIGB	
O=C(CCCCCBr)c1cccc(Cl)c1	144672933	NCGKTACIVMPMID-UHFFFAOYSA-N	289.600	4.478	50	40	CIGB	
Cc1ccc([C@@H](Br)CCBr)cc1	231223053	RMAFLURSPOCACI-JTQLQIEISA-N	292.014	4.216	50	40	CIGB	
CC[C@H](Cl)C(=O)c1c(OC)ccc2ccccc12	575358398	LXVNNTDYWXZHDP-LBPRGKRZSA-N	262.736	4.049	50	40	CIGB	
CCCCc1ccc(N(CCCl)CCCl)cc1	1566828	BKAPJEGNJWLJEM-UHFFFAOYSA-N	274.235	4.313	50	40	CIGB	
O=C(CCCCCBr)c1ccc(F)cc1F	143476964	XLMNDLAEJZDBBG-UHFFFAOYSA-N	291.135	4.103	50	40	CIGB	
Cc1ccc(-c2cc(C(=O)Cl)c(C)c(C)n2)cc1	685937653	WEJZKFDRVMGOGK-UHFFFAOYSA-N	259.736	4.053	50	40	CIGB	
Cc1cc(C(=O)CCl)c(C)n1Cc1ccccc1Cl	3331290	HDDNUJPEZJBCGZ-UHFFFAOYSA-N	296.197	4.228	50	40	CIGB	
O=C(N[C@H](CCl)c1ccccc1)c1ccc(Cl)cc1	1393024	QBJNAWSXHBAAPV-CQSZACIVSA-N	294.181	4.050	50	40	CIGB	
CC1=C(CC[C@H](C)NC(=O)CCl)C(C)(C)CCC1	5497392	NVKALEDPPFEUQD-LBPRGKRZSA-N	271.832	4.037	50	40	CIGB	
Cc1ccc(Cl)cc1NC(=O)/C(C#N)=C/c1ccccc1	5753974	JUDIBUJJFOTFME-NTEUORMPSA-N	296.757	4.194	50	40	CIGB	
CC[C@H](Cl)C(=O)c1cccc(OC(F)(F)C(F)F)c1	575360376	GWASWMSWVWXISV-VIFPVBQESA-N	298.663	4.123	50	40	CIGB	
O=C(Cl)[C@@H](Cc1ccc(F)cc1)c1ccc(F)cc1	11731767	IBOYJPNQHLBLPJ-AWEZNQCLSA-N	280.701	4.057	50	40	CIGB	in-vitro
Cc1cccc(NC(=O)/C(C#N)=C\C=C\c2ccccc2)c1	16349541	UUQUCMARPWBDCB-ZNXZVAGTSA-N	288.350	4.097	50	40	CIGB	
O=C(CCCCl)c1ccc(Cl)cc1Cl	34458890	OMXUUUSLYNQCOK-UHFFFAOYSA-N	251.540	4.195	50	40	CIGB	
CCCCN(C)C1=CC2=CC(=C(C#N)C#N)CC[C@@H]2CC1	49537643	AVEFSPOGHCMTSQ-CQSZACIVSA-N	281.403	4.076	50	40	CIGB	
C[C@@H](c1ccc(CBr)cc1)C(F)(F)F	72265656	VFPRVIMDPZDJIA-ZETCQYMHSA-N	267.088	4.247	50	40	CIGB	in-vitro
Cc1ccc(F)cc1C(=O)[C@H](Cl)c1ccccc1	127009825	HSAQLPLBHUGZTA-CQSZACIVSA-N	262.711	4.297	50	40	CIGB	
N#C/C(=C/C=C\c1ccccc1)c1ccc(C#N)cc1	16989592	LRUVGIQDMPPLDU-NXGCWKMQSA-N	256.308	4.179	50	40	CIGB	
C=CC[C@@H]1C(C=O)=C(c2ccccc2)Oc2ccccc21	273300	LOENJEOPNFVNMJ-HNNXBMFYSA-N	276.335	4.349	50	40	CIGB	
O=C(Cl)c1cc(Cl)cc(Cl)c1Br	1733036	LWOZMPWRQOGKJR-UHFFFAOYSA-N	288.355	4.135	50	40	CIGB	
C[C@@H](Br)c1ccc(C(F)(F)F)cc1	57218597	VWPMBVBOSDEYQU-ZCFIWIBFSA-N	253.061	4.161	50	40	CIGB	
CCn1c(C)cc(/C=C(/C#N)c2ccccc2F)c1C	107782577	QKNIOXGXGLGMFO-GDNBJRDFSA-N	268.335	4.328	50	40	CIGB	
Cc1csc(SSc2nc(C)cs2)n1	156907	PYPYUFUIUSJRSS-UHFFFAOYSA-N	260.434	4.016	50	40	CIGB	
CC(=O)[C@H](c1ccccc1)[C@H](Cl)c1ccccc1	2669158	KVUCWHVYEDNYET-HZPDHXFCSA-N	258.748	4.339	50	40	CIGB	
N#C/C(=C/c1cccc(Cl)c1)C(=O)c1ccccc1	13139335	XEINMLXWTSFILX-ZROIWOOFSA-N	267.715	4.130	50	40	CIGB	
Cc1ccc([S@@](=O)C[C@H](Cl)c2ccccc2)cc1	5438781	IEMZKJYMYDVLIS-MAUKXSAKSA-N	278.804	4.083	50	40	CIGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2cc(C)ccc2C)cc1	33285684	CUMUFXDTQMLOHG-BOPFTXTBSA-N	290.366	4.158	50	40	CIGB	
IC[C@@H]1CC[C@@H]2CCCC[C@H]2C1	71254603	ADYQLAVZKBOMMR-VWYCJHECSA-N	278.177	4.028	50	40	CIGB	
CC(C)(C)Oc1ccc(C#CCCCCl)cc1	95631465	GLSQGAXWLWOVTO-UHFFFAOYSA-N	250.769	4.234	50	40	CIGB	
N#CC(C(=O)Nc1cccc(Cl)c1)=C1CCCCC1	5568660	PJMKDZGAOHMTPL-UHFFFAOYSA-N	274.751	4.063	50	40	CIGB	
O=C(CCl)Nc1ccc(Oc2ccccc2Cl)cc1	12505023	DSNDUFLFXBQMBG-UHFFFAOYSA-N	296.153	4.310	50	40	CIGB	
FC(F)(F)c1cccc(OCCCCBr)c1	36379661	PMAFRLNIEQFVSY-UHFFFAOYSA-N	297.114	4.259	50	40	CIGB	
FC(F)(F)C[C@@H](Cl)/C=C(\Cl)C(F)(F)F	64370184	VDWLGNLWODLYEN-PEQLYWQKSA-N	260.992	4.231	50	40	CIGB	
O=C(Cl)/C=C/c1ccc(OCc2cccc(F)c2)cc1	90476736	VZDQLDDKKJULBJ-RMKNXTFCSA-N	290.721	4.183	50	40	CIGB	
COc1ccc(/C=C(/C#N)c2ccccc2)cc1Cl	408775127	ZDEGQWKJPXBGKS-ZROIWOOFSA-N	269.731	4.413	50	40	CIGB	
CN(C)c1ccc(/C=C\C=C(/C#N)c2ccccc2)cc1	8652005	PZOBYPZHMFNXCV-ZDNBICSASA-N	274.367	4.373	50	40	CIGB	
CCO[C@@H](O[Si](CC)(CC)CC)C(F)(F)Cl	627281300	HEZGSOPBZPSZCZ-VIFPVBQESA-N	274.811	4.202	50	40	CIGB	
CCc1ccccc1C(=O)[C@@H](Cl)c1ccccc1	161950544	KEBAMSHDRNHDHF-HNNXBMFYSA-N	258.748	4.412	50	40	CIGB	
Cc1cccc(SSc2cccc(C)c2N)c1N	45946577	NQJCQIDMAFODQD-UHFFFAOYSA-N	276.430	4.267	50	40	CIGB	
N#C/C(=C/c1cccc(Cl)c1)Cn1cnc2ccccc21	408691655	KNLQGFJZVVKNGX-ZSOIEALJSA-N	293.757	4.297	50	40	CIGB	
Cc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(C)o2)c(C)c1	534202	ALWCVMVTHAHRIU-OQLLNIDSSA-N	294.354	4.059	50	40	CIGB	
N#C/C(=C/c1ccc(N2CCCCC2)o1)c1ccc(F)cc1	5714511	AGRIUYUFRNDHCA-QINSGFPZSA-N	296.345	4.473	50	40	CIGB	
CC[C@H]1C(C#N)=C(SC)N=C2CC(C)(C)CC(O)=C21	102753582	PZXWRNBBQBUCBU-VIFPVBQESA-N	276.405	4.197	50	40	CIGB	
COc1c(C)cc(C(=O)CCCCBr)cc1C	575358263	NSAKBAKPKSJTSP-UHFFFAOYSA-N	299.208	4.060	50	40	CIGB	
N#C/C(=C\c1ccc(Cl)cc1)c1ccccc1C(=O)O	5303271	UDQYZYJMPPJFJI-FMIVXFBMSA-N	283.714	4.102	50	40	CIGB	
Cn1cc(/C=C(\C#N)c2ccccc2)c2ccccc21	25501898	KTSMGERZJPYKRN-RVDMUPIBSA-N	258.324	4.242	50	40	CIGB	
O=Cc1ccc(S(F)(F)(F)(F)F)cc1F	97949957	FQOHJVDBMWSHSA-UHFFFAOYSA-N	250.163	4.296	50	40	CIGB	
Br[C@H]1C[C@@H]2CCCC[C@H]2C[C@H]1Br	100182794	NYCRFBAJEFFXPQ-AATLWQCWSA-N	296.046	4.114	50	40	CIGB	
Cc1cc(F)ccc1C(=O)[C@H](Cl)c1ccccc1	127234308	IOESBPVTYLIXMJ-CQSZACIVSA-N	262.711	4.297	50	40	CIGB	
O=C(c1ccc(OC(F)F)cc1)[C@@H](Cl)c1ccccc1	211922743	CUODFQWVKPFFLW-ZDUSSCGKSA-N	296.700	4.451	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1c(OC)ccc2ccccc12	575358397	LXVNNTDYWXZHDP-GFCCVEGCSA-N	262.736	4.049	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)cc1)c1nc2ccccc2[nH]1	12367933	CWYYIJJQBGQTJH-XFXZXTDPSA-N	279.730	4.280	50	40	CIGB	
BrCc1nc2ccccc2nc1-c1ccccc1	95935128	RGYVOHRXVDZMRX-UHFFFAOYSA-N	299.171	4.192	50	40	CIGB	
Br[C@@H]1C[C@@H]2CCCC[C@H]2C[C@H]1Br	100182802	NYCRFBAJEFFXPQ-AXTSPUMRSA-N	296.046	4.114	50	40	CIGB	
Cc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1C	3361069	QILUXTQFJBWBDG-UHFFFAOYSA-N	275.779	4.132	50	40	CIGB	
N#CC(C#N)=C/C=C(/c1ccc(Cl)cc1)N1CCCCC1	8378591	NVVOKEVOUMLXFZ-MFOYZWKCSA-N	297.789	4.140	50	40	CIGB	
CC(C)C(=O)/C(C#N)=C\c1ccc(-c2ccccc2)cc1	98008704	QPXQWRMWYFUUKS-PDGQHHTCSA-N	275.351	4.486	50	40	CIGB	
O=C(NN=C/C=C/c1ccccc1)Nc1cccc(Cl)c1	256017457	NBVHRDDORPXDPI-XQJBRBSMSA-N	299.761	4.161	50	40	CIGB	
Fc1c(CBr)ccc(C(F)(F)F)c1Cl	96029419	XAILUIBARYCHEV-UHFFFAOYSA-N	291.469	4.393	50	40	CIGB	
Fc1cccc2c1[C@H](Br)c1ccccc1-2	2043492	YNWCTHGHXGNWKJ-CYBMUJFWSA-N	263.109	4.290	50	40	CIGB	
CCOc1cccc(/C=C(\C#N)C(=O)c2ccccc2F)c1	40139824	FZUUJABTTOHEJO-GXDHUFHOSA-N	295.313	4.014	50	40	CIGB	
C[C@@H]1CC(C)(C)N(C(=O)CCl)c2cc(Cl)ccc21	223826440	LZHJABUGPWFXHD-SECBINFHSA-N	286.202	4.198	50	40	CIGB	
O=C(NC1CCCCCCC1)[C@@H](Cl)c1ccccc1	16477087	HPXYYQRISYCWTR-HNNXBMFYSA-N	279.811	4.196	50	40	CIGB	
C[C@H](Cl)C(=O)c1cc(OC(F)(F)F)ccc1Cl	575361437	FFTGNAKLTDASFP-YFKPBYRVSA-N	287.064	4.049	50	40	CIGB	
O=C(NN=C1CCCCC1)c1ccc(Cl)cc1Cl	260392	RNAWXAWCBOWXTL-UHFFFAOYSA-N	285.174	4.043	50	40	CIGB	
C[Si](C)(C)Oc1cccc(O[Si](C)(C)C)c1	195774019	YFESIIOSRMXYCF-UHFFFAOYSA-N	254.478	4.114	50	40	CIGB	
Cc1cc(/C=C(\C#N)c2ccc(Cl)cc2)c(C)n1C	559366	IJIIBTKIFNZBDQ-OQLLNIDSSA-N	270.763	4.360	50	40	CIGB	
Cc1cc(C(=O)CCl)c(C)n1[C@H](C)c1ccccc1	2656171	JZUPZTWYGUMYEF-GFCCVEGCSA-N	275.779	4.136	50	40	CIGB	
Cc1csc(/C(C#N)=C/c2c(C)[nH]c3ccccc23)n1	10109330	WOLANRTWNNGOFP-KPKJPENVSA-N	279.368	4.305	50	40	CIGB	
O=P(Cl)(Cl)NC12CC3CC(CC(C3)C1)C2	104144945	IJRRLFYQOHTLGB-UHFFFAOYSA-N	268.124	4.131	50	40	CIGB	
CCOc1ccc(NC(=O)c2ccc(CCl)cc2)cc1	37342942	HGFDQPIPFAUVLN-UHFFFAOYSA-N	289.762	4.076	50	40	CIGB	
Cc1ccc(/C(C#N)=C/c2ccc(O)c(Cl)c2)cc1	560501	BRALHUMNJVHHPE-RIYZIHGNSA-N	269.731	4.418	50	40	CIGB	
Cc1cc(Cl)ccc1-c1ccc(C(=O)Cl)o1	45954188	TYNLTAIKGVZYHD-UHFFFAOYSA-N	255.100	4.287	50	40	CIGB	
COc1ccc(/C=C(/C#N)c2nc(C3CC3)cs2)cc1	32518595	DPTYNFCZUNRZHC-JYRVWZFOSA-N	282.368	4.093	50	40	CIGB	
Cc1cc(/C=C(/C#N)c2ccc(Cl)cc2)c(C)n1C	33371278	IJIIBTKIFNZBDQ-DHDCSXOGSA-N	270.763	4.360	50	40	CIGB	
CC1=CC[C@H](Br)C(C)(C)[C@@]12CC[C@@]1(C)O[C@@H]1C2	104027478	VPLRWHUXYUWXPS-CTHBEMJXSA-N	299.252	4.454	50	40	CIGB	
COc1cc(C(=O)CCCCl)c(Cl)cc1Cl	309235768	BJHOSGLGEGIXMY-UHFFFAOYSA-N	281.566	4.204	50	40	CIGB	
CC(C)(C)c1ccc(OCCOCCCl)c(Cl)c1	1596159	TYASLQLXTDJXOJ-UHFFFAOYSA-N	291.218	4.272	50	40	CIGB	
CCCCCCCOc1ccc(C(=O)Cl)cc1	2140816	OTHIDQZVUQAMEW-UHFFFAOYSA-N	254.757	4.415	50	40	CIGB	
Cc1ccc2nc(/C(C#N)=C\c3cccc(F)c3)[nH]c2c1	33936023	SVMNBYATQSKTST-JYRVWZFOSA-N	277.302	4.075	50	40	CIGB	
O=C(CCCCl)c1ccc(F)cc1C(F)(F)F	382709823	GORLBZCPUCOWCS-UHFFFAOYSA-N	268.637	4.046	50	40	CIGB	
O=Cc1cccc2ccc3cccc(C(=O)Cl)c3c12	1600709	SNIGIHSOMJQEAH-UHFFFAOYSA-N	268.699	4.185	50	40	CIGB	
CCC(CC)=NNC(=O)c1sc2ccccc2c1Cl	5232488	IEWIZEZGPLHSDT-UHFFFAOYSA-N	294.807	4.461	50	40	CIGB	
C/C(Br)=C\CO[Si](C)(C)C(C)(C)C	196233611	UFRIDGHJAAFJSH-VQHVLOKHSA-N	265.267	4.307	50	40	CIGB	
CCCCCCCCC[C@H](Br)C(=O)OCC	1589693	AJPBEWRTHGLNRQ-LBPRGKRZSA-N	293.245	4.454	50	40	CIGB	
O=[N+]([O-])c1ccccc1S[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1Cl	100474962	VEZUZAWGGMQDML-VDUILEQBSA-N	283.780	4.093	50	40	CIGB	
COC(=O)c1ccc(Oc2ccccc2)cc1CCl	146696807	YDISGIKGRQZDOU-UHFFFAOYSA-N	276.719	4.004	50	40	CIGB	
O=C(Cl)c1ccc(OCc2cccc(F)c2)c(Cl)c1	217707007	XGQSUUFQEDJOCG-UHFFFAOYSA-N	299.128	4.437	50	40	CIGB	
O=C(N/N=C/[C@H]1CC=CCC1)c1ccc(Cl)c(Cl)c1	4144935	IGOTUHQRDPVTLL-VJCPFXPRSA-N	297.185	4.065	50	40	CIGB	
O=C(NN=C1CCCCCCC1)[C@H]1C[C@H]1c1ccccc1	5947696	RLMYTCAUISMUHU-IRXDYDNUSA-N	284.403	4.007	50	40	CIGB	
C[C@H]1CCc2nc(/C(C#N)=C\c3ccc(O)cc3)sc2C1	96835713	NLIMJPZGZPYFRE-KWJWQAOWSA-N	296.395	4.038	50	40	CIGB	
c1ccc2[nH]c(SSc3nc4ccccc4[nH]3)nc2c1	1668414	WKDCYKWOTYBIPG-UHFFFAOYSA-N	298.396	4.239	50	40	CIGB	
CCOc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1	6439584	QOLYWQXWTKWXNN-GDNBJRDFSA-N	294.310	4.058	50	40	CIGB	
CCc1ccc(/C=C(/C#N)c2nc(C)cs2)s1	6555896	RMTMFVLZYPSONM-POHAHGRESA-N	260.387	4.140	50	40	CIGB	
O=C(CCCCl)c1cc(Cl)ccc1Cl	36179863	PDCLSFDFZYOVSN-UHFFFAOYSA-N	251.540	4.195	50	40	CIGB	
CC1=CC[C@H](Br)C(C)(C)[C@]12CC[C@@]1(C)O[C@@H]1C2	104027487	VPLRWHUXYUWXPS-MXYBEHONSA-N	299.252	4.454	50	40	CIGB	
COc1ccc(/C(C#N)=C/c2ccccc2Cl)cc1OC	408580232	NEFVPMQPTYCULE-NTEUORMPSA-N	299.757	4.421	50	40	CIGB	
N#CC(C(=O)Nc1ccccc1Cl)=C1CCCCC1	59488874	GTMUQHLTLBNKEP-UHFFFAOYSA-N	274.751	4.063	50	40	CIGB	
Cc1sc(-c2ccc(F)cc2)nc1CBr	225964753	STSYNKJDXKDESH-UHFFFAOYSA-N	286.169	4.153	50	40	CIGB	
CC(=O)N(c1nc(CCl)cs1)c1c(C)cccc1C	4200479	QZIIEWLEEZAYCF-UHFFFAOYSA-N	294.807	4.183	50	40	CIGB	
C=CCCCCCCCCC(=O)N/N=C\c1ccccc1	31723729	SKZMDFJOKXNIBH-MNDPQUGUSA-N	286.419	4.444	50	40	CIGB	
CCOc1ccc(/C=C(/C#N)c2ccccc2F)cc1OC	107628538	QSSUHPFIVIPPHW-UVTDQMKNSA-N	297.329	4.297	50	40	CIGB	
O=C(c1ccccc1)[C@@H](Cl)[C@@H](Cl)c1ccccc1	1615288	JKSKLBKKFIAHAE-KBPBESRZSA-N	279.166	4.457	50	40	CIGB	
O=C(N[C@@H]1CCCc2ccccc21)[C@H](Cl)c1ccccc1	6885560	JYINXRVWLSWCPT-IAGOWNOFSA-N	299.801	4.160	50	40	CIGB	
O=C(c1cc(F)ccc1F)[C@@H](Cl)c1ccccc1	127019080	ATRXMDADOQNKPT-ZDUSSCGKSA-N	266.674	4.128	50	40	CIGB	
N#C/C(=C/c1ccccc1Cl)c1cccc(C#N)c1	408568054	RWZODOQJICYRDM-DHDCSXOGSA-N	264.715	4.276	50	40	CIGB	
Cc1ccccc1C(=O)OCCc1ccccc1CCl	163579	MUFWYEICBVGVHT-UHFFFAOYSA-N	288.774	4.133	50	40	CIGB	
Cc1cc(C)c(NC(=O)/C(C#N)=C\c2ccc(C)o2)c(C)c1	534203	ALWCVMVTHAHRIU-DHDCSXOGSA-N	294.354	4.059	50	40	CIGB	
C=C(/C=N/NC(=O)c1cc2ccccc2cc1O)CCCC	3350080	BBCHCHDOZSPILB-XDHOZWIPSA-N	296.370	4.007	50	40	CIGB	
N#C/C(=C/c1ccncc1)c1nc(-c2ccccc2)cs1	96400686	IVDNLJUPXUXJSL-GDNBJRDFSA-N	289.363	4.269	50	40	CIGB	
N#C/C(=C/c1cccnc1)c1csc2ccccc12	17064182	NVTCZLKGZOBCSR-JYRVWZFOSA-N	262.337	4.360	50	40	CIGB	
N#C/C=C/c1cccc(OCc2ccc(Cl)cc2)c1	76562523	SMUQFWOANYHQMQ-DUXPYHPUSA-N	269.731	4.456	50	40	CIGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2sccc2C)cc1C	211429554	LUFPIOMJVYKLLZ-ZROIWOOFSA-N	296.395	4.219	50	40	CIGB	
CC(C)(C)Oc1ccc(C(=O)C(C)(C)CCl)cc1	575357349	AHIWTNUHIRJWEC-UHFFFAOYSA-N	268.784	4.312	50	40	CIGB	
Cc1ccc2c(c1)N(C(=O)[C@H](C)Cl)C(C)(C)C[C@H]2C	545183	XMHBTOZLIHZVSP-NEPJUHHUSA-N	279.811	4.241	50	40	CIGB	
N#Cc1cc(CBr)ccc1-c1ccccc1	21297455	LQPCAPMUDDPGHJ-UHFFFAOYSA-N	272.145	4.120	50	40	CIGB	
Cc1ccccc1C1(CBr)SCCS1	38337306	VCYRTBUEUPIBRK-UHFFFAOYSA-N	289.263	4.023	50	40	CIGB	
ClCCCc1nc2cc(Cl)c(Cl)cc2[nH]1	130384761	TVKBAIBPODPRCA-UHFFFAOYSA-N	263.555	4.041	50	40	CIGB	
ClCc1ccc(-c2ccc(Br)cc2)o1	3278076	DWWXFNRXTRHCGS-UHFFFAOYSA-N	271.541	4.448	50	40	CIGB	
CCc1ccc(/C=C(\C#N)c2nc3cc(C)ccc3[nH]2)cc1	4473535	NWRRUQSNZWIQLU-LFIBNONCSA-N	287.366	4.498	50	40	CIGB	
CC(C)c1ccc(C(=O)N/N=C/CCc2ccccc2)cc1	5912121	UJMQEUKXGWUKIU-XSFVSMFZSA-N	294.398	4.158	50	40	CIGB	
O=[S@@]1Nc2cc(/N=N/c3ccccc3)ccc2S1	17884923	JZBYPPNDBLEJSI-KAUXGEHWSA-N	275.358	4.198	50	40	CIGB	
Cc1cccc(COc2ccc(/C=C/C(=O)Cl)cc2)c1	85397243	CGGCSYWCKWFBAL-JXMROGBWSA-N	286.758	4.353	50	40	CIGB	
CSc1cccc(-n2c(C)cc(C(=O)CCl)c2C)c1	2641189	NBSCADDANSFWMR-UHFFFAOYSA-N	293.819	4.238	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)[C@H](C)Cl)c2c(C)cccc21	223235232	QJTJGGGYAIUMHG-LBPRGKRZSA-N	277.795	4.151	50	40	CIGB	
Cc1c(Cl)cccc1-c1ccc(C=C(C#N)C#N)o1	9028054	UYOJAAOHFYKMEG-UHFFFAOYSA-N	268.703	4.339	50	40	CIGB	
Cc1ccc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)s1	17145725	MKNDRSDQMNKMSF-WQLSENKSSA-N	270.313	4.029	50	40	CIGB	
CCOC(=O)NN=C1CCCCCCCCCCC1	4113487	XSMGVELVBJSIDK-UHFFFAOYSA-N	268.401	4.393	50	40	CIGB	
BrCc1ccc(-c2ccsc2)cc1	12370371	CCUJJVAQFMGIJO-UHFFFAOYSA-N	253.164	4.310	50	40	CIGB	in-vitro
N#C/C(=C\C=C\C1CCCCC1)C1CCC([N+](=O)[O-])CC1	16911483	FYMMURQHDUFGRZ-LHQXNBGVSA-N	288.391	4.408	50	40	CIGB	
CCCCN(C)C1=CC2=CC(=C(C#N)C#N)CC[C@H]2CC1	49537644	AVEFSPOGHCMTSQ-AWEZNQCLSA-N	281.403	4.076	50	40	CIGB	
Cc1ccc(/C=C(\C#N)c2nc3ccccc3n2C)c(C)c1	6210661	SIFMWSDKIXJRDA-LFIBNONCSA-N	287.366	4.254	50	40	CIGB	
CSSC(SSC)SSC	1706261	HOMOEXPMLMHIQU-UHFFFAOYSA-N	250.526	4.304	50	40	CIGB	
C[C@H]1CCCC/C1=N\NC(=O)c1ccc(Cl)cc1Cl	5529806	GTLASNPGDAAEQP-RCCFQCECSA-N	299.201	4.289	50	40	CIGB	
Cc1ccc([C@H](Br)CCBr)cc1	231223048	RMAFLURSPOCACI-SNVBAGLBSA-N	292.014	4.216	50	40	CIGB	
Cc1ccc(/C=C(/C#N)C(=O)c2c[nH]c3ccccc23)s1	48251480	UQHNXAGJAJGCDL-WQLSENKSSA-N	292.363	4.328	50	40	CIGB	
ClCc1cn(-c2ccccc2)nc1-c1ccccc1	3215444	KIJMYHFMHWASDT-UHFFFAOYSA-N	268.747	4.278	50	40	CIGB	
CCO/C(C)=C(\C#N)c1nc(-c2ccccc2)cs1	4206038	ZAJATULHJHVFFM-ACCUITESSA-N	270.357	4.101	50	40	CIGB	
CCCCCC(=O)N/N=C(\C)c1cccc2ccccc12	4646677	PCLSANCQFUPIDX-XMHGGMMESA-N	282.387	4.260	50	40	CIGB	
N#C/C(=C/c1ccccc1Cl)c1cccc([N+](=O)[O-])c1	6884315	IWWJUNUNXXLVQM-JYRVWZFOSA-N	284.702	4.312	50	40	CIGB	
C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1	5370282	SMTGRUPNXKZJJU-XSFVSMFZSA-N	294.398	4.138	50	40	CIGB	
CC1=C(C#N)C(c2ccc(C(C)C)cc2)C(C#N)=C(C)N1	19419659	VBYMJHMMSALPRA-UHFFFAOYSA-N	277.371	4.092	50	40	CIGB	
C[C@@H](Br)c1ccc(Cl)c(Cl)c1	57214457	LNEQRCLPPPXKGY-RXMQYKEDSA-N	253.954	4.449	50	40	CIGB	
O=C(Cl)COc1ccc(Cl)cc1Cc1ccccc1	57352726	FEACXTPFOWLITO-UHFFFAOYSA-N	295.165	4.075	50	40	CIGB	
FC(F)c1cc(Br)ccc1CBr	238605474	VGQXBQLPOPBNFN-UHFFFAOYSA-N	299.940	4.282	50	40	CIGB	
CC(C)(C)c1cc(NC(=O)CCl)cc(C(C)(C)C)c1	163129	QNZGCCXVITZXHL-UHFFFAOYSA-N	281.827	4.459	50	40	CIGB	
C[C@H](Cl)c1nc2scc(-c3cccs3)c2c(=O)[nH]1	3336159	AKCGLKHQCNFVEQ-LURJTMIESA-N	296.804	4.013	50	40	CIGB	
CN1c2ccccc2C[C@@H](Br)c2ccccc21	5393798	OJGCWWUFDOSMGD-CYBMUJFWSA-N	288.188	4.447	50	40	CIGB	
COc1ccc(-c2cc3ccccn3c2C(=O)CCl)cc1	11865367	VAIIQTNKDBOUJO-UHFFFAOYSA-N	299.757	4.036	50	40	CIGB	
O=C(O[C@H]1CCCC[C@@H]1C1CCCCC1)C(Cl)Cl	1685990	SHSGDXBQJKXNIP-NEPJUHHUSA-N	293.234	4.472	50	40	CIGB	
N#C/C(=C\C=C\c1ccccc1)C(=O)c1ccccc1	15224737	WEDNUCYPZKBHEL-UVZCHINQSA-N	259.308	4.033	50	40	CIGB	
O=C(Cl)/C=C/c1ccc(OCc2ccc(F)cc2)cc1	90476733	OPMGPYJGOJLPDS-BJMVGYQFSA-N	290.721	4.183	50	40	CIGB	
O=C(Cl)c1cc(-c2ccc(Cl)c(Cl)c2)on1	2537752	RUEXWAIEVXEQBU-UHFFFAOYSA-N	276.506	4.027	50	40	CIGB	
ClCc1nc2c(Cl)c(Cl)ccc2s1	95950089	NHEFWEJXFZYWDI-UHFFFAOYSA-N	252.553	4.342	50	40	CIGB	
COc1cccc2c(C(=O)Cl)cc(-c3ccccc3)nc12	199808791	IUDRFWSUARJIGA-UHFFFAOYSA-N	297.741	4.289	50	40	CIGB	
O=C(CCCCl)c1cccc(OC(F)(F)C(F)F)c1	575360166	GHDICNKOJKIVRU-UHFFFAOYSA-N	298.663	4.125	50	40	CIGB	
O=C(Cl)c1ccccc1-c1nc2ccc(F)cc2s1	45923256	GXFBJVRBAGAGOI-UHFFFAOYSA-N	291.734	4.481	50	40	CIGB	
C=Cc1ccc(C(=O)CCCCBr)cc1	394764168	YXWLTDOACJXJCO-UHFFFAOYSA-N	267.166	4.078	50	40	CIGB	
CC[Si](CC)(CC)O[C@H](C#N)c1ccc2c(c1)OCO2	195760076	REVHQYYLIBDFLC-OAHLLOKOSA-N	291.423	4.002	50	40	CIGB	
BrCCc1ccc(-c2ccccc2)cc1	71423638	IDGZWZOGXPFMAL-UHFFFAOYSA-N	261.162	4.291	50	40	CIGB	
O=C(Cl)/C=C/c1ccc(OCc2ccccc2F)cc1	85397230	UZTAXESSBSZAIM-JXMROGBWSA-N	290.721	4.183	50	40	CIGB	
Cc1cc(C)c(/C=C(\C#N)C(=O)c2ccccc2)c(C)c1	6902595	ZAHYKCQFTNLBAK-GZTJUZNOSA-N	275.351	4.402	50	40	CIGB	
Cc1ccc(Cl)cc1-c1ccc(C(=O)Cl)o1	49845180	NGIYLTDPDRXYEG-UHFFFAOYSA-N	255.100	4.287	50	40	CIGB	
C=C(C)COc1cc(C)cc(C)c1CBr	96526287	QQRMXLVLQNTEMM-UHFFFAOYSA-N	269.182	4.153	50	40	CIGB	
Cc1ccc(C(=O)[C@@H](Cl)c2ccc(C)cc2)cc1	3289299	NNLSZLIKQWMSNT-HNNXBMFYSA-N	258.748	4.466	50	40	CIGB	
ClCCn1nccc1-c1ccc(Cl)cc1Cl	96527635	LWRUDKCNRVQQQG-UHFFFAOYSA-N	275.566	4.096	50	40	CIGB	
N#C/C(=C/c1ccccc1Cl)c1ccc(C(=O)O)cc1	107955978	JUKJYXQKJBYULV-ZROIWOOFSA-N	283.714	4.102	50	40	CIGB	
NCCCCCCCCCCCCBr	2510860	GSIDPQSCNPBKKE-UHFFFAOYSA-N	264.251	4.241	50	40	CIGB	in-vitro
Cn1c(-c2ccccc2)c(C(=O)CCl)c2ccccc21	3270724	HOAGPQCXLQZDIU-UHFFFAOYSA-N	283.758	4.267	50	40	CIGB	
CCc1cccc2c(/C=C(\C#N)C(=O)C(C)(C)C)c[nH]c12	13140887	VIBPOGSBLZTWIK-UKTHLTGXSA-N	280.371	4.252	50	40	CIGB	
Cc1ccc(C)c(NC(=O)c2ccc(CCl)cc2)c1	37342693	DESCZVMLGFONEM-UHFFFAOYSA-N	273.763	4.295	50	40	CIGB	
Cc1sc(-c2ccccc2)nc1CBr	116171050	OFWWAPGRYMFUGP-UHFFFAOYSA-N	268.179	4.013	50	40	CIGB	
N#CCn1cc(/C=C(\C#N)c2ccccc2)c2ccccc21	409378351	OOBMTLXTQBGJHV-FOWTUZBSSA-N	283.334	4.229	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)[C@H](C)Cl)c2ccc(C)cc21	534214	VILRJEZLXZZPKS-LBPRGKRZSA-N	277.795	4.151	50	40	CIGB	
CCCCCCSCCO[C@H]1CCC[C@@H]1Cl	5418301	WEZKFLVRFUVHRY-STQMWFEESA-N	264.862	4.476	50	40	CIGB	
C/C(C=O)=C\c1ccc(-c2ccc(Br)cc2)o1	16136519	TUMVCOUYMSPVPS-CSKARUKUSA-N	291.144	4.311	50	40	CIGB	
C[C@H](Cl)c1nnc(-c2ccc3ccccc3c2)o1	35658393	PNYDVHWVMJLDIF-VIFPVBQESA-N	258.708	4.190	50	40	CIGB	in-vitro
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CCCCl	85210581	FPKBUCLASWWCHC-FRRDWIJNSA-N	260.805	4.009	50	40	CIGB	
CCCC[C@H](CC)CNC(=O)c1ccc(CCl)cc1	40798426	JLQFBEBBEBVSIV-ZDUSSCGKSA-N	281.827	4.372	50	40	CIGB	
N#C/C(=C\c1ccncc1)c1csc2ccccc12	13281557	IWQPSCNFGMEEFM-UKTHLTGXSA-N	262.337	4.360	50	40	CIGB	
COc1ccc(C(=O)CCCCCBr)cc1C	575358573	SPBJQDSRCJLGQO-UHFFFAOYSA-N	299.208	4.142	50	40	CIGB	
O=C(Cl)/C=C/c1cccc(OCc2cccc(F)c2)c1	218725690	OBBCCSGNULUYRN-BQYQJAHWSA-N	290.721	4.183	50	40	CIGB	
C#CCOc1ccccc1/C=C(\C#N)c1ccc(Cl)cc1	408579609	IPZXIQUAYMJPOA-FOWTUZBSSA-N	293.753	4.416	50	40	CIGB	
O=C(c1ccc(F)cc1)[C@@H](Br)c1ccccc1	21992294	DYTDDALWSRMTDA-ZDUSSCGKSA-N	293.135	4.145	50	40	CIGB	
O=C(CCCCl)N(c1ccccc1)C1CCCCC1	2585725	AJZWRZCHQZEPFF-UHFFFAOYSA-N	279.811	4.371	50	40	CIGB	
O=C(Cl)c1csc2ccc(Br)cc12	4277347	DNAFRKYZNZZCCO-UHFFFAOYSA-N	275.554	4.043	50	40	CIGB	
ClCc1nc2cc(Cl)c(Cl)cc2s1	95950092	YTPYICIAOAONFM-UHFFFAOYSA-N	252.553	4.342	50	40	CIGB	
N#C/C(=C\c1ccc(F)cc1)Sc1nc2ccccc2[nH]1	408598472	BDPIFRUVNDXGNO-UKTHLTGXSA-N	295.342	4.359	50	40	CIGB	
CC(=O)[C@@H](c1ccccc1)[C@@H](Cl)c1ccccc1	2669159	KVUCWHVYEDNYET-HOTGVXAUSA-N	258.748	4.339	50	40	CIGB	
COc1ccc(/C=C(\C#N)c2c[nH]c3ccccc23)cc1	3324969	GKIZFUIPCXIFCH-GXDHUFHOSA-N	274.323	4.241	50	40	CIGB	
CC(C)(CCl)C(=O)c1csc2ccccc12	309182622	FUCZEDURPPEDBZ-UHFFFAOYSA-N	252.766	4.349	50	40	CIGB	
CCC(/C=C\c1ccc(C)cc1)=N/NC(=O)c1ccccc1	17174672	WTTKSUOJGCQOLI-QVCRAPLNSA-N	292.382	4.204	50	40	CIGB	
FC(F)c1ccc(CBr)c(Br)c1	238696906	QDUVBHRJRAVMMR-UHFFFAOYSA-N	299.940	4.282	50	40	CIGB	
O=C(CCCCBr)c1cc(F)ccc1Cl	308778597	MAHLYBDQXHCFGY-UHFFFAOYSA-N	293.563	4.227	50	40	CIGB	
Cc1cc(C)c2cc(CCCl)c(Cl)nc2c1	5592239	JHMUFZJILWKYGH-UHFFFAOYSA-N	254.160	4.286	50	40	CIGB	
C/C(CC(C)C)=N\NC(=O)CCCc1c[nH]c2ccccc12	3898269	KOWRNHRHYFTXTE-XSFVSMFZSA-N	299.418	4.029	50	40	CIGB	
Cc1cccc2c1N(C(=O)[C@H](C)Cl)C(C)(C)C[C@H]2C	223236060	IQCCZVKCMOTKBK-NEPJUHHUSA-N	279.811	4.241	50	40	CIGB	
Cc1oc(-c2cccc(Br)c2)nc1CCl	216774	RWJANIVLWJJYFC-UHFFFAOYSA-N	286.556	4.151	50	40	CIGB	
N#C/C(=C\c1cccc(O)c1)c1ccc(Cl)cc1	6828867	UPQQWMQPPGIXEW-MDWZMJQESA-N	255.704	4.110	50	40	CIGB	
Fc1cc(CCl)c2c(c1)CO[C@H](c1ccsc1)O2	4205458	HGXNLEANEOJHIL-ZDUSSCGKSA-N	284.739	4.234	50	40	CIGB	
N#C/C(=C/c1ccccc1Cl)c1ccc2c(c1)OCO2	409364800	PKCAKSDBCUVTHU-QPEQYQDCSA-N	283.714	4.133	50	40	CIGB	
Br[C@H](Cc1ccccc1)c1ccccc1	57217623	TWPKIBFRKXFXRJ-CQSZACIVSA-N	261.162	4.365	50	40	CIGB	
O=C(CCCCCl)c1csc2ccccc12	309235370	BBUVRZLSQJYJRN-UHFFFAOYSA-N	252.766	4.493	50	40	CIGB	
C[C@@H]([C@H](Cl)c1ccccc1)[S@@](=O)c1ccccc1	5438804	SNQPTXGXOZZZJS-QITLCBANSA-N	278.804	4.163	50	40	CIGB	
CCCCCCCCC(=O)N/N=C/Cc1ccccc1	97965564	DTYMYDXTHHXEKD-OBGWFSINSA-N	274.408	4.082	50	40	CIGB	
CCc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	126964740	BGUWKHCJDFJWCG-HNNXBMFYSA-N	258.748	4.412	50	40	CIGB	
C[C@@H]1CCc2nc(/C(C#N)=C\c3ccc(O)cc3)sc2C1	6409630	NLIMJPZGZPYFRE-NASPGAHYSA-N	296.395	4.038	50	40	CIGB	
Cc1ccc(C(C)C)c(OCCCBr)c1	1702381	NWRKKCPMPCDBHQ-UHFFFAOYSA-N	271.198	4.282	50	40	CIGB	
C[C@H]1CCC/C(=N/NC(=O)c2ccc(Cl)cc2Cl)C1	5529108	RFGKKNUOIUWWBY-MQAXGYDLSA-N	299.201	4.289	50	40	CIGB	
N#C/C(=C\c1ccnc2ccccc12)c1ccccc1	16974068	VKOWXQLVZWCBDX-FOWTUZBSSA-N	256.308	4.299	50	40	CIGB	
C=CCOc1ccccc1/C=C(\C#N)C(=O)c1ccccc1	5613144	IQGDVSGMSFIQOO-GHRIWEEISA-N	289.334	4.041	50	40	CIGB	
ClCCSc1ccnc2cc(Cl)ccc12	35322202	NGBRUSRFQUPJDB-UHFFFAOYSA-N	258.173	4.219	50	40	CIGB	
COc1ccccc1C(=O)CCCCCCCl	43212771	JVLPMYNLTMKGIY-UHFFFAOYSA-N	254.757	4.067	50	40	CIGB	
N#C/C(=C/c1cccs1)c1nc(-c2ccncc2)cs1	48986267	LESVRRXXOHVHTJ-WQLSENKSSA-N	295.392	4.331	50	40	CIGB	
CCOc1cc(/C=C/C#N)ccc1OCc1ccc(F)cc1	76562576	GRBVURISFBHART-ONEGZZNKSA-N	297.329	4.340	50	40	CIGB	
Cc1cc(F)cc(C(=O)CCCCCBr)c1	382686073	FPWFJTNCSNCEGW-UHFFFAOYSA-N	287.172	4.272	50	40	CIGB	
O=C(CCl)Nc1cc2ccccc2c2ccccc12	1721229	CLIQGHZJMZADEH-UHFFFAOYSA-N	269.731	4.170	50	40	CIGB	
CC(C)OP(=O)(OC(C)C)/C(C#N)=C/c1ccco1	1637651	HDHNSCQFOVIPGX-MDWZMJQESA-N	283.264	4.187	50	40	CIGB	
CC(C)C[C@@H](CCl)Cc1nc2ccccc2[nH]1	13281751	GJWUONTVVIPMDT-LLVKDONJSA-N	250.773	4.007	50	40	CIGB	
CSc1ccc(/C=C(\C#N)c2nc(C)cs2)cc1	8079411	BQZAREFXCPDYPJ-KPKJPENVSA-N	272.398	4.238	50	40	CIGB	
O=C(Cl)c1ccc(-c2ccccc2C(F)(F)F)o1	8729531	GELPGSRGHUCVDQ-UHFFFAOYSA-N	274.625	4.344	50	40	CIGB	
Cc1cc(F)cc(C#CC(C)(C)O[Si](C)(C)C)c1	575180612	ARSUCNRETQJMIF-UHFFFAOYSA-N	264.416	4.116	50	40	CIGB	
CC(C)(c1ccccc1)c1ccc(OC(=O)CCl)cc1	1586524	DNGNJDMZFARAAJ-UHFFFAOYSA-N	288.774	4.157	50	40	CIGB	
Cc1cccc(C(=O)[C@H](Cl)c2ccccc2)c1C	126974530	VICDMJVGGDVQPW-OAHLLOKOSA-N	258.748	4.466	50	40	CIGB	
N#C/C(=C/C=C/C1CCCCC1)C1CCC([N+](=O)[O-])CC1	1735510	FYMMURQHDUFGRZ-QSJINSDNSA-N	288.391	4.408	50	40	CIGB	
N#C/C(=C\c1ccc(Cl)s1)c1nc2ccccc2[nH]1	4113148	AMSKJZMMLLKMSN-VQHVLOKHSA-N	285.759	4.342	50	40	CIGB	
N#C/C(=C\c1c(F)cccc1Cl)c1nc2ccccc2[nH]1	4864462	URXDMNBRDGWANO-CSKARUKUSA-N	297.720	4.420	50	40	CIGB	
C[C@H]([C@@H](Cl)c1ccccc1)[S@@](=O)c1ccccc1	5438810	SNQPTXGXOZZZJS-DWQUBVKVSA-N	278.804	4.163	50	40	CIGB	
COc1ccc2ccccc2c1C(=O)CCCCCl	141659695	DYDWLGZHOJRNQW-UHFFFAOYSA-N	276.763	4.440	50	40	CIGB	
CC(C)(C)C(=O)/C(C#N)=C\c1ccc(Br)s1	13736795	JVJGQDCEBUVWGF-VURMDHGXSA-N	298.205	4.033	50	40	CIGB	
CCc1ccc(/C(C#N)=C\c2ccc(OC)cc2)cc1	17023426	QJGYBOALWVJCPQ-ATVHPVEESA-N	263.340	4.322	50	40	CIGB	
Cc1cc(CBr)c(F)c(C(F)(F)F)c1	98210423	BETXYBHZGPMWQD-UHFFFAOYSA-N	271.051	4.048	50	40	CIGB	
CN(C)c1ccc(/C=C(\C#N)c2ccc(F)cc2F)cc1	1597799	QUGOJFMWGGORFY-UKTHLTGXSA-N	284.309	4.095	50	40	CIGB	
COc1ccc2c(c1)[C@]1(C)CCC[C@@](C)(CN=C=O)[C@H]1CC2	4962957	RQGXQBKKTUTSAK-QYZOEREBSA-N	299.414	4.041	50	40	CIGB	
CCn1c(C)cc(/C=C(\C#N)c2ccc(F)cc2)c1C	561199	KPMYDFFMQGYLMB-MHWRWJLKSA-N	268.335	4.328	50	40	CIGB	
CC(C)Oc1cccc(C(=O)CCCCCl)c1	575357487	NHXDTKHTBOLXRG-UHFFFAOYSA-N	254.757	4.066	50	40	CIGB	
Cc1ccc(/C(N=C=S)=N\C=C(Cl)Cl)cc1	5380125	CGSOMRVIDWBISW-SDNWHVSQSA-N	271.172	4.121	50	40	CIGB	
ClC1=CCC[C@@H](C(Br)Br)C1	104207103	RYBVFCMKUNQFKK-RXMQYKEDSA-N	288.410	4.025	50	40	CIGB	
ClCc1nnc(-c2ccc(-c3ccccc3)cc2)o1	66141496	JUCJCPARMDMYLZ-UHFFFAOYSA-N	270.719	4.142	50	40	CIGB	
Cc1ccc(C(=O)[C@H](Cl)c2ccccc2)c(F)c1	127014916	DMCMEZPAGLMERH-CQSZACIVSA-N	262.711	4.297	50	40	CIGB	
C[C@H](C(=O)Nc1ccc(SC#N)cc1)c1ccccc1	95471092	MOHDRAAXRJQACN-LBPRGKRZSA-N	282.368	4.002	50	40	CIGB	
CC[C@H](Cl)C(=O)c1ccc(Br)cc1Cl	306184380	LNEPLLBRHSINTO-QMMMGPOBSA-N	295.991	4.303	50	40	CIGB	
O=C(CCCCCBr)c1cc(F)cc(F)c1	382676104	RGWJBXIESAFOQQ-UHFFFAOYSA-N	291.135	4.103	50	40	CIGB	
CCc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)cc2)cc1	4514974	USYGSLZGEOYFGB-SFQUDFHCSA-N	290.366	4.103	50	40	CIGB	
C=CC[PH](CC(=C)C)(c1ccccc1)c1ccccc1	104383017	HLDSMXNHKCIBDK-UHFFFAOYSA-N	282.367	4.149	50	40	CIGB	
C[C@@]12OO[C@@H](c3ccccc31)c1c2ccc2ccccc12	1618266	BKPSIVHKYKDHJO-RBUKOAKNSA-N	274.319	4.468	50	40	CIGB	
N#C/C(=C/c1ccccc1)c1nc(C2CC2)cs1	33924726	CTCNLNGFMOXQCI-JYRVWZFOSA-N	252.342	4.085	50	40	CIGB	
COc1ccc2cc(C(=O)CCCCl)ccc2c1	97897248	YMWKXQCVYNRNAG-UHFFFAOYSA-N	262.736	4.050	50	40	CIGB	
Fc1ccc(-c2nc3ccc(CCl)cc3o2)cc1	70461580	HSLBNWZCMJFREL-UHFFFAOYSA-N	261.683	4.373	50	40	CIGB	
CCSc1ccc(CCl)c(Br)c1	521399921	CEGQEHAJOZYJRP-UHFFFAOYSA-N	265.603	4.300	50	40	CIGB	
CC(C)(C)[Si](C)(C)OCC1=C[C@@H]1C(F)(F)F	170013373	UZDGEOLZVOSGIM-VIFPVBQESA-N	252.352	4.127	50	40	CIGB	
COc1ccc(-c2nc(CBr)c(C)s2)cc1	225964680	ZPMKWOMGXVEPKD-UHFFFAOYSA-N	298.205	4.022	50	40	CIGB	
Cc1cccc2c1N(C(=O)[C@@H](C)Cl)C(C)(C)C[C@@H]2C	223235887	IQCCZVKCMOTKBK-NWDGAFQWSA-N	279.811	4.241	50	40	CIGB	
Cc1nc(-c2cccc(Cl)c2)cc(C(=O)Cl)c1C	685937593	SPCBQSRWGZNYAZ-UHFFFAOYSA-N	280.154	4.398	50	40	CIGB	
ClCCn1c(-c2ccccc2)cn2c3ccccc3nc12	186891	CKJODXAWZVLHRE-UHFFFAOYSA-N	295.773	4.195	50	40	CIGB	
CCCCCCCCCC(=O)N/N=C(\C)c1cccnc1	8385040	PCEXVGQWEFXQCO-XDJHFCHBSA-N	289.423	4.063	50	40	CIGB	
Cc1ccc(/C=C(\C#N)c2nc(-c3cccs3)no2)s1	9954875	DWRCHCZLOGWNJB-JXMROGBWSA-N	299.380	4.232	50	40	CIGB	
CCC(/C=C/c1ccc(C)cc1)=N/NC(=O)c1ccccc1	5733982	WTTKSUOJGCQOLI-UGNDWWBFSA-N	292.382	4.204	50	40	CIGB	
CCC(/C=C\c1ccccc1)=N\NC(=O)c1ccc(C)cc1	17142997	VVDSPBGRLRNFRM-XPJCEGBQSA-N	292.382	4.204	50	40	CIGB	
COc1ccc(C(=O)/C(C#N)=C\c2ccc(C)c(C)c2)cc1	71923687	KRLCJSIMQNVNJV-BOPFTXTBSA-N	291.350	4.102	50	40	CIGB	
CCCC[C@@H](O)/C=C\CO[Si](C)(C)C(C)(C)C	219788057	BAAYALJGOBQTCE-PRWOLLLXSA-N	258.478	4.116	50	40	CIGB	
CC[C@@H](C)OC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)o1	2669666	VJFIARVRHZRNJV-WDGDVPDHSA-N	295.338	4.195	50	40	CIGB	
O=C(Cl)/C=C/c1ccc(-c2cccc(Cl)c2)o1	5714031	BLNUVYVOPKGHJV-FNORWQNLSA-N	267.111	4.379	50	40	CIGB	
ClC1=C[C@H]2C[C@@H]([C@@H]1Cl)[C@@H]1C[C@@H]3[C@H]([C@H]21)C3(Cl)Cl	495137	YBIOOWRLJAZNJQ-FNASRGRISA-N	298.040	4.422	50	40	CIGB	
COc1cc([C@@H](C)Cl)ccc1OC(=O)c1ccccc1	1681970	UNTJDHLMYSAQHK-LLVKDONJSA-N	290.746	4.214	50	40	CIGB	
N#C/C(=C\c1ccccc1)c1nc(-c2ccco2)cs1	4291969	XNZUCAJUDRICFB-UKTHLTGXSA-N	278.336	4.467	50	40	CIGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2)cc1Cl	5753909	JNHPPYPZGOMUCS-NTEUORMPSA-N	296.757	4.194	50	40	CIGB	
O=C/C=C/c1ccc(-c2cccc(Cl)c2Cl)o1	8729322	AFTXREOWBMFEHC-NSCUHMNNSA-N	267.111	4.466	50	40	CIGB	
CCn1c(/C(C#N)=C\c2sccc2C)nc2ccccc21	33936074	RBLYQVVXQPKUIJ-RAXLEYEMSA-N	293.395	4.490	50	40	CIGB	
COc1ccc(C(Cl)c2ccc(OC)cc2)cc1	34398874	YXOMWGPGGXZCKU-UHFFFAOYSA-N	262.736	4.032	50	40	CIGB	
CCCCCCCN(C(=O)CCl)c1ccccc1	2272507	SYVTZZOGHMPTFL-UHFFFAOYSA-N	267.800	4.229	50	40	CIGB	
CN(C)c1ccc(/C=C(\C#N)c2nc3ccccc3s2)o1	5258951	QRMMCQFKJPDDQZ-PKNBQFBNSA-N	295.367	4.019	50	40	CIGB	
C[C@@H]1CC(C)(C)N(C(=O)CCCCl)c2ccc(F)cc21	223240614	MZOBEKHKVCKTOZ-LLVKDONJSA-N	297.801	4.464	50	40	CIGB	
CC(C)(CCl)C(=O)c1ccc(F)cc1C(F)(F)F	575361020	NWFWCTRUXWURPS-UHFFFAOYSA-N	282.664	4.292	50	40	CIGB	
CN1c2ccccc2Sc2cc(C=C(C#N)C#N)ccc21	802386	UVLKUZDJKXKIMV-UHFFFAOYSA-N	289.363	4.350	50	40	CIGB	
O=C(Nc1ccccc1)[C@@H](Cl)c1ccc(Cl)cc1	38258069	LIRKWEIMBMOUGY-ZDUSSCGKSA-N	280.154	4.259	50	40	CIGB	
CCN(CC)P(F)(F)(N(CC)CC)N(CC)CC	95696972	ISOLTNUEIBNNDO-UHFFFAOYSA-N	285.363	4.079	50	40	CIGB	
COc1cc(F)c(C(=O)[C@@H](Cl)c2ccccc2)cc1F	575361893	QMCDNQHKGWWXCA-AWEZNQCLSA-N	296.700	4.136	50	40	CIGB	
Cc1cc(C)c2c(-n3cccc3)c(/C=C/C#N)sc2n1	12954149	XFJRWUGPUWTBIQ-AATRIKPKSA-N	279.368	4.241	50	40	CIGB	
CCCCC[C@H](I)CC(F)(F)F	98210388	GMSQWDSLWATTSL-ZETCQYMHSA-N	294.098	4.323	50	40	CIGB	
C[C@H]1CC(C)(C)N(C(=O)CCCCl)c2ccc(F)cc21	223240673	MZOBEKHKVCKTOZ-NSHDSACASA-N	297.801	4.464	50	40	CIGB	
O=[N+]([O-])c1cccc(S[C@H]2CCCC[C@H]2Cl)c1	1737677	VGGJONRPYFOQNS-NEPJUHHUSA-N	271.769	4.237	50	40	CIGB	
N#C/C(=C\c1ccccc1F)c1nc2ccccc2o1	5101054	NTJCKWGWTFKRDF-FMIVXFBMSA-N	264.259	4.031	50	40	CIGB	
CC(=O)O[C@H]1c2ccccc2[C@H]2c3ccccc3[C@@H]1[C@@H]2Cl	1712189	OUFYNMFSTBQMMF-TVFCKZIOSA-N	298.769	4.141	50	40	CIGB	
CCC(CC)=NNC(=O)C(c1ccccc1)c1ccccc1	5416799	DLXFIZKUUURKQB-UHFFFAOYSA-N	294.398	4.111	50	40	CIGB	
ClC1=C[C@@H]2C[C@@H]([C@H]1Cl)[C@@H]1C[C@H]3[C@H]([C@@H]21)C3(Cl)Cl	100681669	YBIOOWRLJAZNJQ-KRIHYAMVSA-N	298.040	4.422	50	40	CIGB	
Cc1c(F)cccc1C(=O)CCCCCBr	382687972	GVIURNKCOGOIPJ-UHFFFAOYSA-N	287.172	4.272	50	40	CIGB	
O=C(NN=C1CCCCCCC1)c1ccc(Cl)cc1	5672856	VBNBXISBIKUNMN-UHFFFAOYSA-N	278.783	4.170	50	40	CIGB	
N#C/C(=C/c1cccs1)c1cc(-c2ccc(F)cc2)[nH]n1	6088034	CMTLUZIDYPJDTJ-WQLSENKSSA-N	295.342	4.341	50	40	CIGB	
O=C(O)Cc1ccc(S(F)(F)(F)(F)F)cc1F	97949952	ZTDHXJDCNBDLPP-UHFFFAOYSA-N	280.189	4.110	50	40	CIGB	
CCOc1ccc(/C=C(/C#N)c2ccccc2)cc1OC	409359852	CENJJNPPBUJPJV-WJDWOHSUSA-N	279.339	4.158	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1ccc(Cl)c(Cl)c1	71423600	VSGLTAVIPVTHPB-SSDOTTSWSA-N	251.540	4.194	50	40	CIGB	
CC(C)(C)C(=O)/C(C#N)=C\c1ccc2ccccc2c1	13736766	HLRMXBGWZWJHCR-WJDWOHSUSA-N	263.340	4.362	50	40	CIGB	
N#C/C(=C\C=C\c1ccccc1)c1cccc([N+](=O)[O-])c1	17040155	DFESUVNJTCYYGF-PVZXKMMOSA-N	276.295	4.215	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1cccc(F)c1C(F)(F)F	575361249	VONMSVFPPZAABT-SSDOTTSWSA-N	268.637	4.045	50	40	CIGB	
N#C/C(=C/C=C/c1ccccc1[N+](=O)[O-])c1ccccc1F	33772092	HKSVOELMVJWOJM-USFPABIYSA-N	294.285	4.354	50	40	CIGB	
O=C(Cl)c1ccc2nc(-c3ccc(F)cc3)oc2c1	70461572	JENAUWIOBBEVBE-UHFFFAOYSA-N	275.666	4.013	50	40	CIGB	
COc1c(C)cc(C(=O)[C@H](Cl)c2ccccc2)cc1C	575358272	OCIBFUCGTFZCDB-OAHLLOKOSA-N	288.774	4.475	50	40	CIGB	
COc1ccccc1N/C=C(/C#N)c1ccc(Cl)cc1	100296095	ZOSCXBYWQNWLHX-QBFSEMIESA-N	284.746	4.325	50	40	CIGB	
Cc1ccc(C(=O)[C@H](Cl)c2ccccc2)c(C)c1	126988408	PAJNVLMYPSZRGF-OAHLLOKOSA-N	258.748	4.466	50	40	CIGB	
FC(F)(F)Oc1ccc(CBr)c(Cl)c1	238534113	NOLWTOATNYKRSV-UHFFFAOYSA-N	289.478	4.134	50	40	CIGB	
N#C/C(=C/C=C\c1cccc([N+](=O)[O-])c1)c1ccccc1	17040157	DRKCFBFHWIACPZ-XGEWFRHPSA-N	276.295	4.215	50	40	CIGB	
CC(C)(C)C(=O)/C(C#N)=C\Nc1ccc(Cl)cc1Cl	2561558	FIDWGSAMQDFZPG-HJWRWDBZSA-N	297.185	4.428	50	40	CIGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)cc1	7156719	NBUZMKAGZLFEQP-GZTJUZNOSA-N	290.366	4.158	50	40	CIGB	
CN1c2ccccc2C[C@H](Br)c2ccccc21	5393796	OJGCWWUFDOSMGD-ZDUSSCGKSA-N	288.188	4.447	50	40	CIGB	
N#Cc1ccc(-c2ccc(CBr)cc2)cc1	38285597	RGZWLQDGQDLMJX-UHFFFAOYSA-N	272.145	4.120	50	40	CIGB	in-vitro
FC(F)c1cc(CBr)ccc1Br	238636714	CPWJIQYFNDMXRE-UHFFFAOYSA-N	299.940	4.282	50	40	CIGB	
Cc1cc(C#CC(C)(C)O[Si](C)(C)C)ccc1F	575180706	PRJHIEDLMZOGSL-UHFFFAOYSA-N	264.416	4.116	50	40	CIGB	
N#C/C(=C\c1ccc(N2CCCC2)cc1)c1cccc(F)c1	2873808	PFAVNQUDHZHHDN-SFQUDFHCSA-N	292.357	4.490	50	40	CIGB	
N#C/C(=C\C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1	5182326	DRKCFBFHWIACPZ-OGTPZPDLSA-N	276.295	4.215	50	40	CIGB	
C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)Nc2ccccc2)C1	33789133	DIYABMZWGORTCI-DNQHLSNTSA-N	283.375	4.097	50	40	CIGB	
CC#Cc1ccc(-c2ccc([C@H](O)CCl)s2)s1	14680535	IGVMEXFYGCEVQU-SNVBAGLBSA-N	282.817	4.120	50	40	CIGB	
ClC(Cl)/C(=N/c1ccccc1)N1CCCCC1	101654610	IKNWWWFMAYOTQW-SSZFMOIBSA-N	271.191	4.006	50	40	CIGB	
CCOc1ccccc1/C=C(/C#N)c1cccc([N+](=O)[O-])c1	33651691	IWTISBAVHPZQPY-GDNBJRDFSA-N	294.310	4.058	50	40	CIGB	
O=P(OC1=CCCCC1)(c1ccccc1)c1ccccc1	1589412	AQELSEMMEPLGQY-UHFFFAOYSA-N	298.322	4.390	50	40	CIGB	
CCCCCCCOc1ccccc1C=C(C#N)C#N	103759899	VKDROEVWIJLUJQ-UHFFFAOYSA-N	268.360	4.466	50	40	CIGB	
O=C(CCCCl)c1cccc(F)c1C(F)(F)F	575361106	QWIJJAFIWWERET-UHFFFAOYSA-N	268.637	4.046	50	40	CIGB	
ClCc1ccc2ccc3ccc(CCl)nc3c2n1	1608161	VHSRCSBZOPMBPA-UHFFFAOYSA-N	277.154	4.261	50	40	CIGB	
O=[N+]([O-])c1ccccc1[C@@H](Cl)[C@@H](Cl)c1ccccn1	4235281	MOTIIKNIYZCCNS-OLZOCXBDSA-N	297.141	4.250	50	40	CIGB	biogenic
N#C/C(=C/c1ccc[nH]1)c1nc(-c2ccccc2)cs1	96831488	DVCAFIVPHXXZBA-LCYFTJDESA-N	277.352	4.202	50	40	CIGB	
Cc1csc(/C(C#N)=C/c2cccc(OC(F)F)c2)n1	96402490	GZJOVJUQOCQKHT-VZUCSPMQSA-N	292.310	4.117	50	40	CIGB	
C[C@@H](C(=O)c1ccccc1)[C@H](Cl)c1ccccc1	1702217	KTWYBQWXUFSYQX-DOMZBBRYSA-N	258.748	4.486	50	40	CIGB	
Cc1cc(C)c2[nH]cc(CCCBr)c2c1	77596579	SGKSPDUIGJQIJF-UHFFFAOYSA-N	266.182	4.112	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1cc(Cl)cc(Cl)c1	307353673	OXFUIAYSYYZRSM-SECBINFHSA-N	251.540	4.194	50	40	CIGB	
CCO[C@H](O[Si](CC)(CC)CC)C(F)(F)Cl	627281299	HEZGSOPBZPSZCZ-SECBINFHSA-N	274.811	4.202	50	40	CIGB	
Cc1cccc(NC(=O)/C(C#N)=C/C=C/c2ccccc2)c1	567145	UUQUCMARPWBDCB-ANKJDYFYSA-N	288.350	4.097	50	40	CIGB	
CC(=O)Nc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1	1686715	NZWNZVPIRBSIBV-GDNBJRDFSA-N	296.757	4.363	50	40	CIGB	
O=C(NNc1ccccc1Cl)Nc1cccc(Cl)c1	12860958	IQVCVYFMLUNILD-UHFFFAOYSA-N	296.157	4.142	50	40	CIGB	
CCc1ccc(/C=C(/C#N)C(=O)c2ccc(OC)cc2)cc1	48353598	HYSHAQQCRUUVND-ATVHPVEESA-N	291.350	4.047	50	40	CIGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2c(C)cccc2C)s1	3228550	IZOBYAFWYHXWLU-NTEUORMPSA-N	296.395	4.219	50	40	CIGB	
C[C@H](Cl)C(=O)Nc1ccccc1Oc1ccccc1	19803656	PVXFNEBKNXQDCT-NSHDSACASA-N	275.735	4.045	50	40	CIGB	
CC[C@@H](C)c1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1	20132048	QAOYDKQCIXCSML-RKDXNWHRSA-N	296.823	4.376	50	40	CIGB	
O=C(Cl)c1cccc(OP(=O)(Cl)Cl)c1	100351058	IPZWSDODPBSXKM-UHFFFAOYSA-N	273.439	4.030	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1ccc(OC(F)(F)C(F)F)cc1	575361031	OLROSBFGMAGMQE-SECBINFHSA-N	298.663	4.123	50	40	CIGB	
CC1=CC(=C(C#N)C#N)C=C(C)N1Cc1ccc(Cl)cc1	3215014	GAKFREWDKALOBY-UHFFFAOYSA-N	295.773	4.307	50	40	CIGB	
CC(C)CN(C(=O)CCl)c1ccc2ccccc2c1	199758959	HHKGQSOAYKXORM-UHFFFAOYSA-N	275.779	4.068	50	40	CIGB	
CCOc1cc(/C=C(\C#N)c2ccc(C)cc2)ccc1OC	560178	FLDAEPQTNXVJHW-GZTJUZNOSA-N	293.366	4.467	50	40	CIGB	
C[C@@H](Br)CCc1ccccc1Br	1578081	HYWRPIJHKISWPQ-MRVPVSSYSA-N	292.014	4.165	50	40	CIGB	
N#C/C(=C\c1ccccc1)c1nc(C2CC2)cs1	4592138	CTCNLNGFMOXQCI-MDWZMJQESA-N	252.342	4.085	50	40	CIGB	
O=C(/C=C\c1ccc(OCCCl)cc1)c1ccccc1	4701531	KUJDJBSAWFQAPB-FLIBITNWSA-N	286.758	4.200	50	40	CIGB	
C/C(C=O)=C\c1ccc(-c2ccc(F)c(Cl)c2)o1	16136517	IOJYYTSEQHRBCC-RMKNXTFCSA-N	264.683	4.341	50	40	CIGB	
O=[N+]([O-])c1ccccc1[C@@H](Cl)[C@H](Cl)c1ccccn1	4235279	MOTIIKNIYZCCNS-CHWSQXEVSA-N	297.141	4.250	50	40	CIGB	biogenic
CCOc1ccccc1/C=C(/C#N)c1ccccc1F	6357177	PVYUHTRFDHAPBI-KAMYIIQDSA-N	267.303	4.289	50	40	CIGB	
CCOc1ccccc1/C=C(\C#N)c1ccc(OC)cc1	408583680	WJUMNXQKSBGWKX-FOWTUZBSSA-N	279.339	4.158	50	40	CIGB	
Cc1ccc2c(c1)N(C(=O)[C@H](C)Cl)C(C)(C)C[C@@H]2C	545184	XMHBTOZLIHZVSP-RYUDHWBXSA-N	279.811	4.241	50	40	CIGB	
O=[N+]([O-])c1ccc(S[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2Cl)cc1	100480328	ZGDCSEUAGPTHBJ-VDUILEQBSA-N	283.780	4.093	50	40	CIGB	
C[C@H]1Cc2cc(/C=C(\C#N)c3ccccc3)ccc2O1	408710948	ZQSVZMAIQXHRMZ-HNEYUBDGSA-N	261.324	4.074	50	40	CIGB	
N#C/C(=C\c1ccccc1Cl)c1ccc([N+](=O)[O-])cc1	70353	CZBMGIKERDKGRJ-UKTHLTGXSA-N	284.702	4.312	50	40	CIGB	
O=C(CCl)c1cn(Cc2ccccc2)c2ccccc12	531367	OXRLXLOPVQWWHD-UHFFFAOYSA-N	283.758	4.111	50	40	CIGB	
CCN1c2cc(C)c(C=C(C#N)C#N)cc2C(C)=CC1(C)C	113820942	ZVQTTZKTTZSVSK-UHFFFAOYSA-N	291.398	4.447	50	40	CIGB	
N#C/C(=C/c1cccc([N+](=O)[O-])c1)c1cccc(Cl)c1	160887	QWHOVXNUODYOKP-QPEQYQDCSA-N	284.702	4.312	50	40	CIGB	
CCCC[C@H](CC)C(=O)OC(=O)[C@H](CC)CCCC	95712951	TVPCUVQDVRZTAL-OKILXGFUSA-N	270.413	4.489	50	40	CIGB	
Cc1cccc(NNC(=O)Nc2cccc3ccccc23)c1	503576	DEOFCOFLAQVPLO-UHFFFAOYSA-N	291.354	4.297	50	40	CIGB	
O=C(Cl)CN1c2ccccc2Sc2ccccc21	2525409	BBGHCAFPASHYSV-UHFFFAOYSA-N	275.760	4.055	50	40	CIGB	
Cc1cccc(C)c1N/C=C(\C#N)c1nc2ccccc2o1	5334511	CYMXTHUAYCMODQ-SDNWHVSQSA-N	289.338	4.421	50	40	CIGB	
Cc1cccc(NC(=O)c2ccc(CCl)cc2)c1C	37342716	OMXKGGRKYUWHEI-UHFFFAOYSA-N	273.763	4.295	50	40	CIGB	
CC(C)(C)[Si](C)(C)OC1(C#C[Si](C)(C)C)CC1	206562690	BGQJCKDBRXHAPH-UHFFFAOYSA-N	268.549	4.422	50	40	CIGB	in-vitro
Nc1ccc2c(c1)[C@H](Br)c1cc(Cl)ccc1-2	1602350	HEFNXADGLIGKKT-CYBMUJFWSA-N	294.579	4.387	50	40	CIGB	
Cc1ccc(/C(C#N)=C\c2cc3c(cc2Cl)OCO3)cc1	4501683	LQXLBFAWWKDQKJ-NSIKDUERSA-N	297.741	4.441	50	40	CIGB	
FC(F)(F)c1cc(Br)ccc1CCl	82864445	XVCNGLMYDHVHNO-UHFFFAOYSA-N	273.479	4.207	50	40	CIGB	in-vitro
N#CC(C#N)=Cc1ccccc1OCc1ccc(Cl)cc1	35681069	SCHBOXMMHZXOOI-UHFFFAOYSA-N	294.741	4.350	50	40	CIGB	
O=C(Cl)C1(c2c(F)cccc2Cl)CCCCC1	75932462	VMCYEVZPUNVFET-UHFFFAOYSA-N	275.150	4.446	50	40	CIGB	
C=CCOc1ccc(/C=C(\C#N)c2ccc(OC)cc2)cc1	408582017	LCBMAYPHRYMOKL-GHRIWEEISA-N	291.350	4.324	50	40	CIGB	
COc1ccc2cc(/C=C(\C#N)c3ccccn3)ccc2c1	6209278	BOFSKGPJIUACFX-GZTJUZNOSA-N	286.334	4.308	50	40	CIGB	
COc1ccccc1/C=C/C=C(\C#N)c1nc(C)cs1	8207295	SAUDYTLKZCHTIU-OSICMAOHSA-N	282.368	4.081	50	40	CIGB	
CCCCCC/C=N/NC(=O)Cc1cccc2ccccc12	97941786	ZNMCTVZAEXVMEJ-XSFVSMFZSA-N	296.414	4.455	50	40	CIGB	
ClCc1nc2cc(Cl)ccc2n1Cc1ccccc1	3888492	IUYACORPGJFNBI-UHFFFAOYSA-N	291.181	4.477	50	40	CIGB	
Cc1ccc(C(C)(C)C)c(OCCBr)c1	20523693	PIPGEVRBWLNWRX-UHFFFAOYSA-N	271.198	4.066	50	40	CIGB	
BrCCCOc1cccc2ccccc12	36379833	ICLUABGTJWXERF-UHFFFAOYSA-N	265.150	4.004	50	40	CIGB	
CCCCCCCC(=O)N/N=C(\CC)c1ccccc1	97944957	GRZXLJNFRCEAEE-FBMGVBCBSA-N	274.408	4.277	50	40	CIGB	
O=C(O)/C=C/c1ccc(S(F)(F)(F)(F)F)cc1	97949996	QIUUUUDYDIQTOU-ZZXKWVIFSA-N	274.210	4.442	50	40	CIGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2cccc(C)c2C)cc1	211572261	BFXGVYOZINNHAR-BOPFTXTBSA-N	290.366	4.158	50	40	CIGB	
CC(C)(CCl)C(=O)c1ccccc1OC(F)(F)F	575358989	LPPBYCGYUXUZGY-UHFFFAOYSA-N	280.673	4.033	50	40	CIGB	
C=CCOc1ccc(/C=C(/C#N)c2ccccc2F)cc1	6158480	SEIQDBVTINFCQY-QINSGFPZSA-N	279.314	4.455	50	40	CIGB	
CCc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2)cc1	59335828	USYGSLZGEOYFGB-ATVHPVEESA-N	290.366	4.103	50	40	CIGB	
O=P(Cl)(N1CCCCCC1)N1CCCCCC1	104372221	RSGBBHYXDOFSHR-UHFFFAOYSA-N	278.764	4.085	50	40	CIGB	
ClCn1cnc(-c2ccc(-c3ccccc3)cc2)c1	199785011	SSPUKNZDBPCYBB-UHFFFAOYSA-N	268.747	4.413	50	40	CIGB	
N#CSCC(=O)N1c2ccccc2Sc2ccccc21	2275217	LKQWYCHLNLZIPG-UHFFFAOYSA-N	298.392	4.030	50	40	CIGB	
O=C(Cl)c1c(Cl)c(Cl)nc(Cl)c1Cl	16124674	YCPPFYPZHCXHDV-UHFFFAOYSA-N	279.337	4.074	50	40	CIGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2cccc(Cl)c2)c1	59133128	QXEBTVPVTCOMOO-ZROIWOOFSA-N	296.757	4.194	50	40	CIGB	
Cc1ccc(/C=C(\C#N)c2nc3cc(C)c(C)cc3[nH]2)o1	76540166	LJDCOHLIUOPTIF-MDWZMJQESA-N	277.327	4.145	50	40	CIGB	
C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)CCc2ccccc2)C1	100012849	LYAKTZCHRSYYSC-VGVBMJIYSA-N	296.414	4.024	50	40	CIGB	
O=[N+]([O-])c1ccc(S[C@H]2[C@@H](Cl)[C@@H]3CC[C@@H]2C3)cc1	100697009	ZGDCSEUAGPTHBJ-MNUQUWEESA-N	283.780	4.093	50	40	CIGB	
Br[C@H]1C[C@H]2CCCC[C@H]2C[C@H]1Br	100182789	NYCRFBAJEFFXPQ-FIRGSJFUSA-N	296.046	4.114	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1cccc(Cl)c1Cl	306698197	CZCLSAUYQNRAPA-SSDOTTSWSA-N	251.540	4.194	50	40	CIGB	
COc1ccc(C)cc1C(=O)CCCCCBr	575358380	JHMBNERVEPMAMW-UHFFFAOYSA-N	299.208	4.142	50	40	CIGB	
N#C/C(=C/[C@@H]1CCCC[C@@H]1Cl)C1CCC([N+](=O)[O-])CC1	5328169	QQBNYXCYVQBZJE-ILDHPFANSA-N	296.798	4.069	50	40	CIGB	
Cc1ccc(Sc2ccc(C=C(C#N)C#N)o2)cc1	9237726	QURIVBZCIDVFLD-UHFFFAOYSA-N	266.325	4.170	50	40	CIGB	
FC(F)(F)C[C@H](Cl)/C=C(/Cl)C(F)(F)F	83310140	VDWLGNLWODLYEN-OKGOMYSLSA-N	260.992	4.231	50	40	CIGB	
C[Si](C)(C)C=C(O[Si](C)(C)C)O[Si](C)(C)C	195751498	LIAZNEMTJSEKDC-UHFFFAOYSA-N	276.601	4.408	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)[C@H](C)Cl)c2cc(C)c(C)cc21	536555	UVJYGVJNMWEGTF-ZDUSSCGKSA-N	291.822	4.459	50	40	CIGB	
O=[N+]([O-])c1ccccc1[C@H](Cl)[C@H](Cl)c1ccccn1	4235278	MOTIIKNIYZCCNS-QWHCGFSZSA-N	297.141	4.250	50	40	CIGB	biogenic
N#C/C(=C\c1cccc(C(F)(F)F)c1)c1ccccn1	7155250	SLOLAFUTRZOKFN-XYOKQWHBSA-N	274.245	4.165	50	40	CIGB	
ClCc1csc(Cc2ccc(Cl)cc2)n1	22149004	JKOSBKMDYGIXOQ-UHFFFAOYSA-N	258.173	4.126	50	40	CIGB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)Nc2ccccc2)C1	33789134	DIYABMZWGORTCI-DZTQIWHNSA-N	283.375	4.097	50	40	CIGB	
Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccc2ncccc2c1	197563925	AFILJUBLVHQFCT-UHFFFAOYSA-N	298.349	4.073	50	40	CIGB	
O=C(CCl)Nc1ccc(Oc2cccc(Cl)c2)cc1	32160015	BPROOLMEEMVDHI-UHFFFAOYSA-N	296.153	4.310	50	40	CIGB	
CSc1cccc(C(=O)CCCCBr)c1	382673310	FYQPDQYDZWNOSZ-UHFFFAOYSA-N	287.222	4.156	50	40	CIGB	
Fc1cc(CCl)c2c(c1)CO[C@@H](c1ccsc1)O2	4205457	HGXNLEANEOJHIL-CYBMUJFWSA-N	284.739	4.234	50	40	CIGB	
Cc1cccc(-c2cc(C(=O)Cl)c(C)c(C)n2)c1	685937291	MODTVVVYCZRBAQ-UHFFFAOYSA-N	259.736	4.053	50	40	CIGB	
CCOc1ccc(NC(=O)C(C#N)=C2CCCCCC2)cc1	130370	XNPHBGUJMNFGAP-UHFFFAOYSA-N	298.386	4.198	50	40	CIGB	
CCCCCCSCCO[C@@H]1CCC[C@@H]1Cl	5418294	WEZKFLVRFUVHRY-QWHCGFSZSA-N	264.862	4.476	50	40	CIGB	
Fc1cccc(F)c1-n1c(CCl)csc1=S	3131330	HXFUGSCWYSMOQE-UHFFFAOYSA-N	277.748	4.285	50	40	CIGB	
Cc1ccc([S@@](=O)[C@H](C)[C@H](Cl)c2ccccc2)cc1	5438791	GJQTXBIGYCOOQE-ACWOFJMJSA-N	292.831	4.471	50	40	CIGB	
CC1=CC(=C(C#N)C#N)C=C(C)N1CCCc1ccccc1	73563	XNKZXBRMLKPFJJ-UHFFFAOYSA-N	289.382	4.086	50	40	CIGB	
CC(=O)[C@H]1CCC[C@]23C[C@H](C[C@H]12)C(C)(C)[C@@H]3Br	1728877	AMHKEQXMSHJZFQ-PFFFPCNUSA-N	299.252	4.191	50	40	CIGB	
O=C(N/N=C/[C@@H]1CC=CCC1)c1ccc(Cl)c(Cl)c1	4144937	IGOTUHQRDPVTLL-IYPWXLATSA-N	297.185	4.065	50	40	CIGB	
Cc1ccc(/C=C(\C#N)C(=O)c2ccccc2F)cc1C	40139825	LHNKVAOIULCBQL-XNTDXEJSSA-N	279.314	4.232	50	40	CIGB	
FC(F)(F)Oc1ccc(Cl)cc1CBr	71867307	NVZXASWBNNGRKE-UHFFFAOYSA-N	289.478	4.134	50	40	CIGB	in-vitro
N#C/C(=C/Nc1ccc(Cl)cc1)c1ccsc1	100329318	KHLYAPHGRGBPRX-FLIBITNWSA-N	260.749	4.378	50	40	CIGB	
O=C(c1cccc(F)c1F)[C@@H](Cl)c1ccccc1	127043355	QZQQYDZACHZZKS-LBPRGKRZSA-N	266.674	4.128	50	40	CIGB	
CCO[C@H](O[Si](CC)(CC)CC)C(C)(F)F	627280260	XIMZSZZGBZVFDA-SNVBAGLBSA-N	254.393	4.026	50	40	CIGB	
CC(C)OC(=S)SSC(Cl)(Cl)Cl	1676169	OEKGYAIYFNIJOA-UHFFFAOYSA-N	285.670	4.405	50	40	CIGB	
COc1ccc(/C=C(/C#N)c2nc3ccccc3s2)cc1	13618713	APOSHAYDQCAPKA-RAXLEYEMSA-N	292.363	4.369	50	40	CIGB	
CC(C)CCNC(=O)CCCC[C@]1(C)CCSS1	253412775	RZBCQYUIBBHUFB-CQSZACIVSA-N	289.510	4.253	50	40	CIGB	
Cc1ccccc1-c1noc(/C(C#N)=C\c2ccccc2)n1	96814778	OCRARNMDEABFSL-PTNGSMBKSA-N	287.322	4.109	50	40	CIGB	
C[C@@H](Cl)C(=O)Nc1ccccc1Sc1ccccc1	8428159	IBLDQWLDRMLMDA-LLVKDONJSA-N	291.803	4.404	50	40	CIGB	
FC(F)(F)c1ccc2sc(CCl)nc2c1	34247209	VMVSSVCXGNALAH-UHFFFAOYSA-N	251.660	4.054	50	40	CIGB	in-vitro
CC1(C)[C@@H]2C[C@@H]1CC=C2/C=C(\C#N)c1nc2ccccc2[nH]1	102402751	VZNPFINWBOBSMM-WMHHWXMBSA-N	289.382	4.462	50	40	CIGB	
O=C(c1cc(F)cc(F)c1)[C@@H](Cl)c1ccccc1	127041791	RTWDASGUURRPIT-ZDUSSCGKSA-N	266.674	4.128	50	40	CIGB	
BrCCCCc1cccc(Br)c1	70791551	MZPZZWIOOOASTQ-UHFFFAOYSA-N	292.014	4.167	50	40	CIGB	
COC1CCC(/C=C(/C#N)C2CCC(C)CC2)CC1	17023140	XLWSXURFPVYXSI-WJDWOHSUSA-N	261.409	4.468	50	40	CIGB	
COc1ccc(/C=C/C=C(/C#N)c2ccccc2F)cc1	33870728	TXQHLGZAPYLEHC-BETQINKTSA-N	279.314	4.455	50	40	CIGB	
CCOc1cccc(/C=C(/C#N)C(=O)c2ccc(F)cc2)c1	44026247	KNKIYPZRJUHTHG-GDNBJRDFSA-N	295.313	4.014	50	40	CIGB	
C[C@H](Br)c1ccc(C(F)(F)F)cc1	57218596	VWPMBVBOSDEYQU-LURJTMIESA-N	253.061	4.161	50	40	CIGB	
CC[C@H](Cl)C(=O)c1c(Cl)cccc1Cl	307187831	WICGNVXDJSYRFP-LURJTMIESA-N	251.540	4.194	50	40	CIGB	
C/C(=N\NC(=O)c1ccccc1)C12CC3CC(CC(C3)C1)C2	4471380	JIOHJYFXZZRNLE-DEDYPNTBSA-N	296.414	4.009	50	40	CIGB	
CCC(/C=C\c1ccc(C)cc1)=N\NC(=O)c1ccccc1	17174671	WTTKSUOJGCQOLI-UPBQRODFSA-N	292.382	4.204	50	40	CIGB	
O=C(c1cc(F)cc(F)c1)[C@H](Cl)c1ccccc1	127041995	RTWDASGUURRPIT-CYBMUJFWSA-N	266.674	4.128	50	40	CIGB	
ClC[C@H]1C[C@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl	104326989	LWNVUYSWBCUYQZ-BTZDVCGTSA-N	280.409	4.293	50	40	CIGB	
Cc1oc2c(C)c3oc(=O)cc(C)c3cc2c1CCl	1565849	DKFOVSBANNNBPG-UHFFFAOYSA-N	276.719	4.203	50	40	CIGB	
Cc1ccc(/C(C#N)=C\C2CCC(N(C)C)CC2)cc1	17023203	SAZSBMMADMRXCH-ATVHPVEESA-N	268.404	4.022	50	40	CIGB	
O=C1/C(=C/c2ccccc2)[C@@H](Br)c2ccccc21	1743491	GOHRTUPYWQUEHK-IPJDOKCGSA-N	299.167	4.403	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)CCl)c2ccc(Cl)cc21	223234142	GDODEUSRGWRFFV-UHFFFAOYSA-N	284.186	4.107	50	40	CIGB	
O=C(Oc1ccc(F)cc1Cl)c1ccc(CCl)cc1	152824	UOOAJXVSMXHMAB-UHFFFAOYSA-N	299.128	4.437	50	40	CIGB	
CC(C)c1ccc2nc(NC(=O)CCCCl)sc2c1	20133603	MSEXHZXSNNRVMH-UHFFFAOYSA-N	296.823	4.377	50	40	CIGB	
N#C/C(=C\C=C\c1ccccc1)c1cccc(C#N)c1	408567302	LKSJAVDDFIIXEH-VZGYRVSQSA-N	256.308	4.179	50	40	CIGB	
Cc1cc(C)c(NC(=O)/C(C#N)=C/c2ccccc2)c(C)c1	3307721	CXLMONFUONLYFB-GZTJUZNOSA-N	290.366	4.158	50	40	CIGB	
O=C(O)Cc1cc(F)cc(S(F)(F)(F)(F)F)c1	97949955	IZLGUBFCHOPNJB-UHFFFAOYSA-N	280.189	4.110	50	40	CIGB	
C/C(=N\NC(=O)CCSc1ccc(C)cc1)C(C)(C)C	409110614	FKKKZZZDLLZQEZ-GHRIWEEISA-N	292.448	4.015	50	40	CIGB	
CCN(CC)c1ccc(/C=C(\C#N)c2ccccc2)o1	408841443	JBQJIALANHDNMA-NTCAYCPXSA-N	266.344	4.190	50	40	CIGB	
CC1=CC(C)(C)N(C)c2cc(Cl)c(C=C(C#N)C#N)cc21	113815689	YMEFRSOYQFQRGI-UHFFFAOYSA-N	297.789	4.402	50	40	CIGB	
Cc1cc(C(=O)CCl)c(C)n1C1CCCCC1	6645302	BHYSFANXMHZEIU-UHFFFAOYSA-N	253.773	4.032	50	40	CIGB	
Cc1ccc(NC(=O)c2ccc(CCl)cc2)cc1C	37342722	HXJZUKQTSJXHIX-UHFFFAOYSA-N	273.763	4.295	50	40	CIGB	
O=C(Nc1ccc2c(c1)CCC2)[C@@H](Cl)c1ccccc1	5901557	SBPCYFGGNIWKCE-INIZCTEOSA-N	285.774	4.094	50	40	CIGB	
Clc1ccc(CCBr)c(Br)c1	91301295	ZGTQVICDUIVRAK-UHFFFAOYSA-N	298.405	4.040	50	40	CIGB	
O=C(Cl)C1=C(c2ccccc2)[C@H]1c1ccccc1	1767716	FUOJKGRSPANJJC-CYBMUJFWSA-N	254.716	4.003	50	40	CIGB	
N#C/C(=C\c1c[nH]c2ccccc12)c1nc2ccccc2[nH]1	4300145	YPTKGOFWYQRWAP-FMIVXFBMSA-N	284.322	4.108	50	40	CIGB	
N#C/C(=C/c1c[nH]c2ccccc12)c1cccc(C#N)c1	16991566	DPOCFTAWOGRDOD-DHDCSXOGSA-N	269.307	4.104	50	40	CIGB	
O=C(Cl)C1CCC(c2ccc(Cl)cc2)CC1	198894273	ANAWMMXXYGOZMY-UHFFFAOYSA-N	257.160	4.379	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1ccccc1OC(F)(F)C(F)F	575360641	KQLGZJUKWHCKPR-MRVPVSSYSA-N	298.663	4.123	50	40	CIGB	
CCOP(=O)(OCC)/C(C#N)=C\c1ccc(Cl)cc1	31830036	NLVRAZLJCRNHBX-LCYFTJDESA-N	299.694	4.471	50	40	CIGB	
Cc1ccc(Cn2c(CCCl)nc3ccccc32)cc1	36909863	JRCNIWXLPSUKGT-UHFFFAOYSA-N	284.790	4.174	50	40	CIGB	
Cc1ccc(/C=C(\C#N)c2nc3ccccc3n2C)cc1C	40139634	GKIHVRJCCLFMSX-LFIBNONCSA-N	287.366	4.254	50	40	CIGB	
Cc1ccsc1C(=O)CCCCCBr	382677254	XFYNSTLWZJUNQW-UHFFFAOYSA-N	275.211	4.195	50	40	CIGB	
Fc1cc(C(F)(F)F)c(CBr)c(F)c1F	1504206524	QFRLWQXCYZNMBT-UHFFFAOYSA-N	293.004	4.018	50	40	CIGB	
CCCCOC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)o1	2669600	QIDYGONAHICVKX-NTCAYCPXSA-N	295.338	4.197	50	40	CIGB	
CCCCCCC(=O)N/N=C(\CC)c1ccc(C)cc1	4144896	QCLQAMCYIPJDGC-FBMGVBCBSA-N	274.408	4.196	50	40	CIGB	
Cc1ccc(C(=O)N/N=C/C=C/c2ccccc2)c(Cl)c1	13842602	TVSALOVWEQMOPO-CEGJKDKLSA-N	298.773	4.077	50	40	CIGB	
COc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)c(OC)c1	33315039	LDMSBUJCOQVXBW-ZROIWOOFSA-N	299.757	4.421	50	40	CIGB	
FC(F)(F)c1ccc(-c2nc(CCl)co2)cc1	34437188	UWXGEXVAIMRWRL-UHFFFAOYSA-N	261.630	4.099	50	40	CIGB	
O=C(CCl)N(CC1CCC1)c1cccc2ccccc12	199757005	PSUNDLVQRXBSDR-UHFFFAOYSA-N	287.790	4.212	50	40	CIGB	
O=C(c1ccccc1)[C@H](Cl)[C@@H](Cl)c1ccccc1	1615290	JKSKLBKKFIAHAE-UONOGXRCSA-N	279.166	4.457	50	40	CIGB	
Cc1csc(/C(C#N)=C/c2ccc([C@H]3C[C@@H]3C)o2)n1	16969061	DOLTVQDUQVKKRN-OKSYRACASA-N	270.357	4.232	50	40	CIGB	
O=C(CCCCl)N(Cc1ccccc1)c1ccccc1	71346219	UDNBYIJKZLLDFJ-UHFFFAOYSA-N	287.790	4.239	50	40	CIGB	
CCCC[C@H](CC)C(=O)OC(=O)[C@@H](CC)CCCC	95712955	TVPCUVQDVRZTAL-KBPBESRZSA-N	270.413	4.489	50	40	CIGB	
C#CC1(O[Si](C)(C)C(C)(C)C)Cc2ccccc2C1	245189411	FWPXYOKPTSIZHN-UHFFFAOYSA-N	272.464	4.179	50	40	CIGB	
CC(C)(CCl)C(=O)c1cccc(OC(F)(F)F)c1	575358944	JKQILJVGDPBOHG-UHFFFAOYSA-N	280.673	4.033	50	40	CIGB	
CC(C)(C)C(=O)/C(C#N)=C\Nc1cc(Cl)cc(Cl)c1	95973	HAYWKENEHZHUAN-HJWRWDBZSA-N	297.185	4.428	50	40	CIGB	
CC(/C=N\NC(=O)c1ccc(Cl)cc1)=C\c1ccccc1	30822097	FGJAKFNQQLQEQK-KCVQHHRGSA-N	298.773	4.159	50	40	CIGB	
ClCc1nc2c(Cl)cc(Cl)cc2s1	95950090	MQILKGVFBFSZBE-UHFFFAOYSA-N	252.553	4.342	50	40	CIGB	
C=C1CC[C@@H](Br)C(C)(C)[C@@]12CC=C(C)C(=O)C2	4480328	LNWRUOUACRHZTL-UKRRQHHQSA-N	297.236	4.422	50	40	CIGB	biogenic
Cc1ccc2nc([C@H](Cl)c3ccccc3)[nH]c2c1	37289000	WJCJSSOCYHSKSY-CQSZACIVSA-N	256.736	4.200	50	40	CIGB	in-vitro
BrCc1cccc2c1Cc1ccccc1-2	1569610	BMHPWCIMDLFAKG-UHFFFAOYSA-N	259.146	4.153	50	40	CIGB	
O=[N+]([O-])c1cccc(S[C@@H]2CCCC[C@@H]2Cl)c1	1737687	VGGJONRPYFOQNS-NWDGAFQWSA-N	271.769	4.237	50	40	CIGB	
Cc1ccc(-n2c(C)cc3c2CCC(C=O)=C3Cl)cc1	2584087	PKPQSGRCYKNYEM-UHFFFAOYSA-N	285.774	4.189	50	40	CIGB	
Cc1ccc([S@@](=O)C[C@@H](Cl)c2ccccc2)cc1	5438784	IEMZKJYMYDVLIS-CRAIPNDOSA-N	278.804	4.083	50	40	CIGB	
CCn1c(C)cc(/C=C(\C#N)c2ccccc2)c1C	6634613	YSBGFBRKNJPJHS-GZTJUZNOSA-N	250.345	4.189	50	40	CIGB	
CC1=C/C(=N\NC(=O)c2c[nH]c3ccccc23)CC(C)(C)C1	33044014	UXHKIKSTCDGVNT-DEDYPNTBSA-N	295.386	4.020	50	40	CIGB	
Cc1ccccc1C(=O)CCCCCBr	382673580	GRXGUWBQRPWJQZ-UHFFFAOYSA-N	269.182	4.133	50	40	CIGB	
N#C/C(=C/c1ccc2c(c1)OCO2)c1cccc(Cl)c1	5816391	DQYJBPTUDABNSG-MLPAPPSSSA-N	283.714	4.133	50	40	CIGB	
COc1cc(F)c(F)cc1C(=O)[C@@H](Cl)c1ccccc1	575358006	AQHGMDCJBBXTJP-AWEZNQCLSA-N	296.700	4.136	50	40	CIGB	
O=C(NN=C1CCCCCCC1)[C@@H]1C[C@@H]1c1ccccc1	5947866	RLMYTCAUISMUHU-IAGOWNOFSA-N	284.403	4.007	50	40	CIGB	
N#CC(C#N)=Cc1c(-c2ccccc2)[nH]c2ccccc12	320773	BGMDXKBEYJSRHO-UHFFFAOYSA-N	269.307	4.265	50	40	CIGB	
N#C/C(=C/c1cccs1)c1nc2ccccc2s1	32267235	PEKXLUSHRAEUAI-NTMALXAHSA-N	268.366	4.422	50	40	CIGB	
Cc1cccc(/C(C#N)=C/c2cc3c(cc2Cl)OCO3)c1	9324419	MUUFTRULSIATIP-MKMNVTDBSA-N	297.741	4.441	50	40	CIGB	
CCC/C=C(/CC)C(=O)OC(=O)/C(=C/CCC)CC	100163609	ORYOKKAEFMIUOF-HEEUSZRZSA-N	266.381	4.329	50	40	CIGB	
CCC1CCC(=C(C#N)C(=O)Nc2ccc(C)cc2)CC1	17008849	CTWQYBCQDCQEOE-UHFFFAOYSA-N	282.387	4.354	50	40	CIGB	
CC1=C(C#N)C(c2ccc3ccccc3c2)C(C#N)=C(C)N1	19418544	XLDMNTUPXXRSRT-UHFFFAOYSA-N	285.350	4.122	50	40	CIGB	
Cc1ccccc1-c1noc(/C(C#N)=C\c2cccs2)n1	96814776	PPYHSTHBEXLRNW-XFXZXTDPSA-N	293.351	4.171	50	40	CIGB	
COc1cc(C)c(/C=C(\C#N)c2ccccc2)cc1OC	408549244	RIILPCZJSPAQSP-MHWRWJLKSA-N	279.339	4.076	50	40	CIGB	
Cc1ccc(N/C=C(\C=O)c2nc3ccccc3o2)c(C)c1	5277157	FNNBLLNTKBWVDE-GXDHUFHOSA-N	292.338	4.097	50	40	CIGB	
C[C@@H]1CCCC/C1=N\NC(=O)Cc1cccc2ccccc12	5528552	NJMMWWLLOUKLIW-NXHAUGRDSA-N	294.398	4.065	50	40	CIGB	
N#C/C(=C\c1ccccc1OC(F)(F)F)c1ccccn1	14093894	DTHYJGWJRAJNOR-FMIVXFBMSA-N	290.244	4.044	50	40	CIGB	
C[Si](C)(CCCS)O[Si](C)(C)CCCS	195760702	IAVCFZPUOKBIHK-UHFFFAOYSA-N	282.623	4.053	50	40	CIGB	
N#C/C(=C/c1ccc(N2CCCCC2)o1)c1ccccc1F	107946259	YBSIXBSOYOEJMX-OWBHPGMISA-N	296.345	4.473	50	40	CIGB	
S=C(Cl)N(Cc1ccccc1)c1ccccc1	2506764	DKINTRVAPMEUTA-UHFFFAOYSA-N	261.777	4.217	50	40	CIGB	
N#C/C(=C/c1cccs1)c1nc2c(s1)CCCC2	33644299	YROWTKKAESBDIZ-NTMALXAHSA-N	272.398	4.148	50	40	CIGB	
CC(C)(C)c1ccc(C(=O)N/N=C/[C@H]2C[C@@H]3CC[C@@H]2C3)cc1	101036463	JBLDEBBIOOAUSQ-MPYDXNGTSA-N	298.430	4.136	50	40	CIGB	
Cc1cc(C)c(/C=C(/C#N)c2ccc(C(=O)O)cc2)c(C)c1	107569582	WPURVNGVXCISKC-YVLHZVERSA-N	291.350	4.374	50	40	CIGB	
COc1cc(F)c(F)cc1C(=O)[C@H](Cl)c1ccccc1	575358007	AQHGMDCJBBXTJP-CQSZACIVSA-N	296.700	4.136	50	40	CIGB	
CSc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1	620773	GPMJWAVLOZARCH-GXDHUFHOSA-N	296.351	4.381	50	40	CIGB	
O=C(SCCCl)S[C@@H](Cl)C(Cl)Cl	1568391	ISVDHHWOEXYGTL-SCSAIBSYSA-N	288.048	4.180	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)s1)c1cccc([N+](=O)[O-])c1	33654233	WGFSGUDSJZQJAE-YFHOEESVSA-N	290.731	4.374	50	40	CIGB	
Cc1ccsc1/C=C(/C#N)c1nc2ccc(F)cc2[nH]1	408566719	IMTHBDYKBSNNMV-POHAHGRESA-N	283.331	4.136	50	40	CIGB	
C=Cc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	575359046	PVWKFASRWCEDJN-HNNXBMFYSA-N	256.732	4.492	50	40	CIGB	
CC[C@]1(OC)CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082213	KIENCWKYNUZBEU-INIZCTEOSA-N	278.779	4.272	50	40	CIGB	
Cc1ccc(C(=O)[C@@H](Cl)c2ccccc2)c(C)c1	126988663	PAJNVLMYPSZRGF-HNNXBMFYSA-N	258.748	4.466	50	40	CIGB	
Cc1c(C(=O)Cl)cccc1-c1cc2ccccc2oc1=O	218726608	PPNBEFDNAHASMB-UHFFFAOYSA-N	298.725	4.147	50	40	CIGB	
CCCCCCCCCOCCOCCCl	103008741	GUNYPWUUURUHLO-UHFFFAOYSA-N	250.810	4.009	50	40	CIGB	
Cn1cccc1/C=C(\C#N)c1ccc(Cl)c(Cl)c1	15013786	PYXBHEIILSZBGG-YRNVUSSQSA-N	277.154	4.396	50	40	CIGB	
Cc1csc(/C(C#N)=C/c2ccc([C@@H]3C[C@H]3C)o2)n1	16969064	DOLTVQDUQVKKRN-UVDCBZKSSA-N	270.357	4.232	50	40	CIGB	
C[C@H](Br)c1ccc(Cl)cc1Cl	57214460	YXQINLRLOBXZTF-YFKPBYRVSA-N	253.954	4.449	50	40	CIGB	
C[C@@H](Cl)c1cccc(NC(=O)c2ccccc2)c1	36378391	ATEMNULTFOKGAG-LLVKDONJSA-N	259.736	4.239	50	40	CIGB	
O=C(Cl)c1cc(-c2ccc(F)cc2)nc2ccccc12	44831205	PDMYABNPEHIFBP-UHFFFAOYSA-N	285.705	4.420	50	40	CIGB	
O=[N+]([O-])c1ccccc1S[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1Cl	100474960	VEZUZAWGGMQDML-WTTBSCSTSA-N	283.780	4.093	50	40	CIGB	
CCOc1ccc(/C=C(\C#N)c2nc3ccccc3o2)cc1	5426395	HKVKAMTUMGCVAV-SDNWHVSQSA-N	290.322	4.291	50	40	CIGB	
Cc1ccc(C)c(C#CC(C)(C)O[Si](C)(C)C)c1	575180718	MQHWAQFJACLFHY-UHFFFAOYSA-N	260.453	4.285	50	40	CIGB	
Br[C@H]1CC1(c1ccccc1)c1ccccc1	90548877	QWRHDBXSRWIYNB-AWEZNQCLSA-N	273.173	4.140	50	40	CIGB	
Cc1ccc(C(=O)NNc2ccc(Cl)c(Cl)c2)cc1	245698	ZZQTZJKTTKLZFN-UHFFFAOYSA-N	295.169	4.059	50	40	CIGB	
O=C(CCl)Nc1cc(Cl)ccc1Oc1ccccc1	3267929	ZYNCAWWSNFCNAN-UHFFFAOYSA-N	296.153	4.310	50	40	CIGB	
N#C/C(=C/c1ccc(O)c(O)c1)c1cccc2ccccc12	6496596	OGGDLDRXZYEBMZ-GDNBJRDFSA-N	287.318	4.315	50	40	CIGB	
Cc1csc(/C(C#N)=C\c2ccccc2OC(F)F)n1	6925366	HSNNRSVZNUVERG-WDZFZDKYSA-N	292.310	4.117	50	40	CIGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2C)cc1C	59133105	KQOXEVTUKAZOHO-GZTJUZNOSA-N	290.366	4.158	50	40	CIGB	
BrCc1ccc(-c2nc3ccccc3o2)cc1	45923114	LFOXZOBJWYTCTG-UHFFFAOYSA-N	288.144	4.390	50	40	CIGB	
FC(F)(F)/C(Cl)=C(\CCl)c1ccccc1	71790025	CULYQXQYZVKVSZ-HJWRWDBZSA-N	255.066	4.438	50	40	CIGB	
Cc1ccc(/C=C(/C#N)C(=O)c2c(C)[nH]c3ccccc23)o1	4284223	ZHJOXIMLMKXRCH-LCYFTJDESA-N	290.322	4.168	50	40	CIGB	
CC(C)(C)c1ccc(/C=N\NC(=O)Nc2ccccc2)cc1	36011755	BWKFHRJIXPHEQI-UYRXBGFRSA-N	295.386	4.140	50	40	CIGB	
O=C(NCc1ccc(Cl)cc1)c1ccc(CCl)cc1	37343171	JOAZYMVWPWNEDX-UHFFFAOYSA-N	294.181	4.009	50	40	CIGB	
Cc1cccc2[nH]cc(C(=O)/C(C#N)=C\c3cccs3)c12	97152333	FCCBQSUMJOWIQQ-WQLSENKSSA-N	292.363	4.328	50	40	CIGB	
O=C(CCCl)N1c2ccccc2C=Cc2ccccc21	2522451	JZNQVXSSQUEJEP-UHFFFAOYSA-N	283.758	4.464	50	40	CIGB	
N#C/C=C/c1ccccc1OCc1ccccc1Cl	8380286	AWGHXJYFJCANQI-VMPITWQZSA-N	269.731	4.456	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1ccc2cc(OC)ccc2c1	90413048	CXQNZDGRJHYFMO-CQSZACIVSA-N	262.736	4.049	50	40	CIGB	
ClC1=C[C@H]2C[C@@H]([C@@H]1Cl)[C@H]1C[C@@H]3[C@@H]([C@@H]21)C3(Cl)Cl	217370931	YBIOOWRLJAZNJQ-GNDXKEEISA-N	298.040	4.422	50	40	CIGB	
O=C(CCCCCl)c1ccccc1Br	2567556	AZMKKIHXEPLPGT-UHFFFAOYSA-N	275.573	4.041	50	40	CIGB	
CC1(C)Cc2c(ccc3ccccc23)[C@H](CCl)N1	19798173	BWCZXBBFZYYUIZ-HNNXBMFYSA-N	259.780	4.044	50	40	CIGB	
CCn1c(/C(C#N)=C/c2ccc(C)cc2)nc2ccccc21	4535864	VHQCOQBKPQXVIL-FOWTUZBSSA-N	287.366	4.429	50	40	CIGB	
CCc1cccc(C)c1-n1c(C)cc(C=C(C#N)C#N)c1C	4608464	JQHKVMFEXWUENY-UHFFFAOYSA-N	289.382	4.396	50	40	CIGB	
N#C/C(=C/c1cccnc1)c1cccc2ccccc12	6423377	SZPHKCJYTKRXIE-WJDWOHSUSA-N	256.308	4.299	50	40	CIGB	
CCn1c(/C(C#N)=C\c2ccc(F)cc2)nc2ccccc21	32272596	HBNXUEDAHYBJAU-KAMYIIQDSA-N	291.329	4.259	50	40	CIGB	
CCCCCCCCCCCC(=O)OC[C@H](O)CCl	72399977	JRVZRWUXOBQZEG-CQSZACIVSA-N	292.847	4.050	50	40	CIGB	in-vitro
C[C@@H](C(=O)Nc1ccc(SC#N)cc1)c1ccccc1	95471093	MOHDRAAXRJQACN-GFCCVEGCSA-N	282.368	4.002	50	40	CIGB	
BrCc1cccc(-c2cccs2)c1	12370290	JQQDEBDYUAKNGD-UHFFFAOYSA-N	253.164	4.310	50	40	CIGB	
O=C(Cl)c1ccc(-c2ccc(C(F)(F)F)cn2)cc1	44154576	CYIGYCMQCJGBEE-UHFFFAOYSA-N	285.652	4.146	50	40	CIGB	
C/C=C\CCCCCCCCC[C@H]1CC(=O)OC1=O	104173828	GRUTYTBPYBTQQK-SFAKSCPVSA-N	266.381	4.163	50	40	CIGB	
O=C(Nc1ccccc1)[C@@H](Cl)[C@@H](Cl)c1ccccc1	1685437	AYWPPYCERLDJTK-KBPBESRZSA-N	294.181	4.213	50	40	CIGB	
Cc1cc(F)cc(C(=O)[C@H](Cl)c2ccccc2)c1	136897156	WOCPFEMDOWEGJH-CQSZACIVSA-N	262.711	4.297	50	40	CIGB	
O=C(c1cc(F)c(F)c(F)c1)[C@H](Cl)c1ccccc1	127062604	HRYGNLFYZBSXBW-GFCCVEGCSA-N	284.664	4.267	50	40	CIGB	
O=C(CCCCCBr)c1c(F)cccc1F	385492513	DCDUKHGAHUCIKA-UHFFFAOYSA-N	291.135	4.103	50	40	CIGB	
ClC[C@@H](Cl)CCCC[C@@H](Cl)CCl	100369887	HSMSIETXIWFBCT-OCAPTIKFSA-N	252.012	4.239	50	40	CIGB	
N#C/C(=C/c1ccccc1Cl)Cn1cnc2ccccc21	408691797	QJDGDPVQUQZIDS-LCYFTJDESA-N	293.757	4.297	50	40	CIGB	
CCCCCCCCCCOC(=O)CBr	1583895	OMRFZIDOMSMRSP-UHFFFAOYSA-N	279.218	4.065	50	40	CIGB	biogenic
CC[C@H](Cl)C(=O)c1ccc(F)c(C(F)(F)F)c1	575360589	GUEVISBSOJXOOK-QMMMGPOBSA-N	268.637	4.045	50	40	CIGB	
ClCc1nc(-c2ccccc2)c2ccccc2n1	12821495	NGRVPHUNJJYOBH-UHFFFAOYSA-N	254.720	4.036	50	40	CIGB	
COc1ccc(-c2ccccc2)cc1CBr	228962461	COCMIAIXBCPXON-UHFFFAOYSA-N	277.161	4.257	50	40	CIGB	
Cc1cccc(COc2ccc(C=C(C#N)C#N)cc2)c1	4679113	PYTPKWXWYZTMFS-UHFFFAOYSA-N	274.323	4.005	50	40	CIGB	
COc1ccc(/C=C(\C#N)c2cccc(Cl)c2)cc1	70657	IYIZQABVQKXOEY-NTEUORMPSA-N	269.731	4.413	50	40	CIGB	
Cc1cccc(/C=C(\C#N)C(=O)Nc2ccc(Cl)cc2)c1	566753	ZNKAIACMGOHUAY-GXDHUFHOSA-N	296.757	4.194	50	40	CIGB	
Cc1ccc(/C(C#N)=C/C2CCC(N(C)C)CC2)cc1	1735558	SAZSBMMADMRXCH-SFQUDFHCSA-N	268.404	4.022	50	40	CIGB	
CCn1c(C)cc(/C=C(/C#N)c2ccc([N+](=O)[O-])cc2)c1C	8089858	IGJZBLIJIDHENW-YBEGLDIGSA-N	295.342	4.097	50	40	CIGB	
C=CCOc1ccccc1/C=C(\C#N)c1nc(C)cs1	8207471	YJQIWXOLHUMCLF-NTEUORMPSA-N	282.368	4.081	50	40	CIGB	
N#C/C(=C\c1ccccc1OC(F)F)C(=O)c1ccccc1	5836155	DUJRQNHQEQLHPH-GXDHUFHOSA-N	299.276	4.078	50	40	CIGB	
ClCc1cc(-c2c(Cl)cccc2Cl)no1	163051	ONEVVQPPKGAPNZ-UHFFFAOYSA-N	262.523	4.387	50	40	CIGB	
CC1CCC(=NNC(=O)c2csc3ccccc23)CC1	1005672	WRXVNQVASURDPB-UHFFFAOYSA-N	286.400	4.197	50	40	CIGB	
CCOC(=O)CCCCCCCC[C@@H](C)Br	1662185	DASLZCOEVBGKPI-GFCCVEGCSA-N	293.245	4.454	50	40	CIGB	
CCCC[C@@H](Br)CC(F)(F)Br	2530832	LELCBNDIIJODHG-ZCFIWIBFSA-N	293.977	4.318	50	40	CIGB	
C=CCOc1ccc(/C=C(\C#N)C(=O)c2ccccc2)cc1	5725850	AYWANQGZDJARPX-GHRIWEEISA-N	289.334	4.041	50	40	CIGB	
BrCCCOc1ccc2ccccc2c1	5949314	VOHRIBRQYLSFCF-UHFFFAOYSA-N	265.150	4.004	50	40	CIGB	
N#C/C(=C\c1ccccc1C=O)c1nc2ccccc2s1	8264045	PMXGKWGTFKQXSO-NTEUORMPSA-N	290.347	4.173	50	40	CIGB	
CC(C)c1sc(NC(=O)CCl)nc1-c1ccccc1	71378533	UDKRWKUPYQWIND-UHFFFAOYSA-N	294.807	4.111	50	40	CIGB	in-vitro
O=C(Cl)Cc1ccc(C(F)(F)F)cc1C(F)(F)F	34573667	YSHBMXCRYAEEPU-UHFFFAOYSA-N	290.590	4.032	50	40	CIGB	
C[C@@H]1CCCC/C1=N\NC(=O)c1ccc(Cl)cc1Cl	5528562	GTLASNPGDAAEQP-FIZNYUOWSA-N	299.201	4.289	50	40	CIGB	
Cc1ccc(NC(=O)C(C#N)=C2CCCCCCC2)cc1	17008853	WLICYBIZKGCETK-UHFFFAOYSA-N	282.387	4.498	50	40	CIGB	
Fc1c(F)c(CCl)c(F)c(C(F)(F)F)c1F	91251910	QFGIIMLTXMRKHJ-UHFFFAOYSA-N	266.543	4.001	50	40	CIGB	
O=C(Cl)c1cccc(COc2ccc3c(c2)CCC3)c1	2521299	ONVLRPZWHLNZDY-UHFFFAOYSA-N	286.758	4.133	50	40	CIGB	
N#C/C(=C\c1ccccc1C(F)(F)F)c1ccccn1	5128532	QGOQMSIIBVYILC-FMIVXFBMSA-N	274.245	4.165	50	40	CIGB	
Cc1cc(C)c(C(=O)CCCCBr)cc1C	382694000	AQHMCMCBKRTIJV-UHFFFAOYSA-N	283.209	4.360	50	40	CIGB	
Cc1cc(Cl)ccc1NC(=O)/C(C#N)=C/c1ccccc1	5750015	KVEYNLRVUJAEPK-GXDHUFHOSA-N	296.757	4.194	50	40	CIGB	
N#CC(C#N)=C1C=C2C=C(N3CCCCCC3)CC[C@@H]2CC1	49537637	BGGDEFKPEMIBMY-HNNXBMFYSA-N	293.414	4.220	50	40	CIGB	
CC(C)(C)c1ccc(C(=O)N/N=C/[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1	101036459	JBLDEBBIOOAUSQ-XXRZOPMQSA-N	298.430	4.136	50	40	CIGB	
CCCCCCCCCCCC(=O)OC(=O)CC	165607812	UFUPVAXBRCTXOJ-UHFFFAOYSA-N	256.386	4.387	50	40	CIGB	
CSc1ccc(-c2nc(CCl)c(C)o2)cc1	39320619	OFIOOGPUXMLIFM-UHFFFAOYSA-N	253.754	4.111	50	40	CIGB	
CCOc1ccccc1/C=C(/C#N)c1cccc(F)c1	409393071	OWIJNDCKGLVQPK-GDNBJRDFSA-N	267.303	4.289	50	40	CIGB	
COc1ccc(C(=O)CCCCCCCl)cc1OC	43212807	VKUQTCKXQNAIQG-UHFFFAOYSA-N	284.783	4.076	50	40	CIGB	
N#C/C(=C/C=C/c1ccccc1)c1ccc2c(c1)OCO2	98087162	YXEGTASHXTYVOU-QSJINSDNSA-N	275.307	4.036	50	40	CIGB	
O=C(CCCCBr)c1ccc(F)cc1Cl	308794634	JRBSOAZIIDSUCT-UHFFFAOYSA-N	293.563	4.227	50	40	CIGB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)CCc2ccccc2)C1	18010178	LYAKTZCHRSYYSC-QTIQAUKSSA-N	296.414	4.024	50	40	CIGB	
CCCCOc1cc(F)c(CBr)c(F)c1	91252044	KKQBMPQTIHRCMV-UHFFFAOYSA-N	279.124	4.039	50	40	CIGB	
CC(C)(C(=O)Cl)c1cc(Cl)cc(Cl)c1	34618652	LQVDXFARSAZLMP-UHFFFAOYSA-N	251.540	4.036	50	40	CIGB	
CC(C)(CCl)C(=O)c1cccc(C(F)(F)F)c1	575359125	UQQPGWIZKIOLBM-UHFFFAOYSA-N	264.674	4.153	50	40	CIGB	
CC(C)(C)c1cn2c3ccccc3nc2n1CCCCl	13756612	QEUPCYRUDIQJEZ-UHFFFAOYSA-N	289.810	4.215	50	40	CIGB	
COc1cccc(/C=C(/C#N)c2ccc(Cl)cc2)c1OC	33319151	JAAFZGMBEPGCNU-UVTDQMKNSA-N	299.757	4.421	50	40	CIGB	
N#C[C@H]1[C@@H]2c3ccccc3[C@H](Cl)[C@H]1c1ccccc12	43761901	XFVZKLUNJLTVOB-QAETUUGQSA-N	265.743	4.349	50	40	CIGB	
Cc1cccc2c1N(C(=O)[C@@H](C)Cl)C(C)(C)C[C@H]2C	223236006	IQCCZVKCMOTKBK-VXGBXAGGSA-N	279.811	4.241	50	40	CIGB	
CC(C)[C@@H]1CC[C@H](C)C/C1=N\NC(=O)Nc1ccccc1	5276201	CFZXRYKOACOKLV-BZVZBAJASA-N	287.407	4.256	50	40	CIGB	
Cc1cccc(NC(=O)C(C#N)=C2CCCCCC2)c1	127284	SHYBGVDUQSJHMR-UHFFFAOYSA-N	268.360	4.108	50	40	CIGB	
CC(=O)[C@@H](c1ccccc1)[C@H](Cl)c1ccccc1	2669157	KVUCWHVYEDNYET-JKSUJKDBSA-N	258.748	4.339	50	40	CIGB	
C[C@H]1CCc2nc(/C(C#N)=C/c3ccccc3)sc2C1	5445818	QUJOUODEMJMBCM-LQELWAHVSA-N	280.396	4.332	50	40	CIGB	
N#C/C(=C/C=C/c1ccco1)C(=O)Nc1ccc(Cl)cc1	2738163	VMXRPRVBNDERMR-SJBOZLQKSA-N	298.729	4.035	50	40	CIGB	
Cc1cc2nc(/C(C#N)=C/c3ccccc3F)[nH]c2cc1C	76537251	PDFHUFARFWNLJA-NTEUORMPSA-N	291.329	4.383	50	40	CIGB	
CCCOc1ccc2ccccc2c1C=C(C#N)C#N	7740328	GVSSZTGQFOPFFE-UHFFFAOYSA-N	262.312	4.059	50	40	CIGB	
FC(F)c1c(Br)cccc1CBr	238543652	LTTNMMSVUCUDGB-UHFFFAOYSA-N	299.940	4.282	50	40	CIGB	
ClCCCOc1ccc(Br)cc1Cl	20372960	JKDAMQYMQRQSHO-UHFFFAOYSA-N	283.980	4.110	50	40	CIGB	
Cc1ccc(COc2ccccc2/C=C/C(=O)Cl)cc1	62715336	NFFDFNDNPNQNAD-ZHACJKMWSA-N	286.758	4.353	50	40	CIGB	
C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(C=C(C#N)C#N)cc21	113778020	MZEDDYSNKHFAQG-LLVKDONJSA-N	299.805	4.493	50	40	CIGB	
CCCCCCCCC/C=C\C[C@H]1CC(=O)OC1=O	60272725	UYCICMIUKYEYEU-BMSUMIBZSA-N	266.381	4.163	50	40	CIGB	
CCCCCCCCC/C=N/NC(=O)Cc1ccccc1	102997143	DZIUBNMRZFJZAS-XDJHFCHBSA-N	288.435	4.472	50	40	CIGB	
C[C@H](Cl)C(=O)N1c2cc(F)ccc2[C@H](C)CC1(C)C	223827659	WLIYNAIFMAIXNW-ZJUUUORDSA-N	283.774	4.072	50	40	CIGB	
Cc1ccccc1/C=C(/C#N)c1nc2ccc(F)cc2[nH]1	408566589	HUISADOFMOIGAJ-JYRVWZFOSA-N	277.302	4.075	50	40	CIGB	
CCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1OC	6892314	KNBUNFQNGPNWCV-UVTDQMKNSA-N	297.329	4.297	50	40	CIGB	
N#C/C(=C/c1ccc(F)cc1)c1nc(C2CC2)cs1	31934149	KIAREXDRTGYLBO-GHXNOFRVSA-N	270.332	4.224	50	40	CIGB	
CCN(Cc1ccccc1)C(=O)c1ccc(CCl)cc1	37343262	RKWKNIFDJJODDX-UHFFFAOYSA-N	287.790	4.088	50	40	CIGB	
Cc1cc(C(=O)CCl)c(C)n1CCC1=CCCCC1	3407379	RGBLGYWNPXUCKU-UHFFFAOYSA-N	279.811	4.417	50	40	CIGB	
N#C/C(=C/c1ccsc1)c1nc(-c2ccncc2)cs1	48986272	WSRGQIXJZVEXBD-QPEQYQDCSA-N	295.392	4.331	50	40	CIGB	
O=C(NN=C1CCCCCCCCCCC1)C1CC1	5830194	CZXCYPBCQMYDIS-UHFFFAOYSA-N	264.413	4.173	50	40	CIGB	
CC1=C(C)SC(=C(C#N)c2nc3ccccc3[nH]2)S1	6294085	NXHAAVVFZOSJEU-UHFFFAOYSA-N	285.397	4.486	50	40	CIGB	
C#CCOc1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1	209403647	XEWKMEZSYPYENH-QGOAFFKASA-N	273.335	4.071	50	40	CIGB	
C[C@@H](Cl)C(=O)Nc1ccccc1Oc1ccccc1	19803655	PVXFNEBKNXQDCT-LLVKDONJSA-N	275.735	4.045	50	40	CIGB	
O=C(Cl)c1c(-c2ccccc2)[nH]c2ccccc12	39216780	ASHUYHQWYIIQIH-UHFFFAOYSA-N	255.704	4.214	50	40	CIGB	
O=[P@](Cl)(CCl)NC12CC3CC(CC(C3)C1)C2	104144940	VCZOLOBFESPCRZ-RMYJMSFJSA-N	282.151	4.173	50	40	CIGB	
CCCC/C(=N\NC(=O)c1cccs1)c1ccccc1	5456951	ZDTRJZDJMLRVMI-SAPNQHFASA-N	286.400	4.072	50	40	CIGB	
O=C(CCCCl)c1ccc(Cl)c(Cl)c1	36179898	JTHJMNHCYWHNTM-UHFFFAOYSA-N	251.540	4.195	50	40	CIGB	
ClC[C@@H](Cl)CCCC[C@H](Cl)CCl	100369883	HSMSIETXIWFBCT-YUMQZZPRSA-N	252.012	4.239	50	40	CIGB	
Cc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(=O)[C@@H](C)Cl	539234	DBWNONUELHMABD-VXGBXAGGSA-N	279.811	4.241	50	40	CIGB	
Cc1cccc(C)c1-n1c(C)cc(C=C(C#N)C#N)c1C	4086247	TYJARPFEJWLHGF-UHFFFAOYSA-N	275.355	4.142	50	40	CIGB	
CCOP(=O)(OCC)/C(C#N)=C/Nc1ccc(C)cc1	34497932	KYIQELFAUUQHFW-SDNWHVSQSA-N	294.291	4.038	50	40	CIGB	
Cc1ccc(C)c(N/C=C(\C#N)c2nc3ccccc3o2)c1	3108995	OEBBNJFIXKNDHH-SDNWHVSQSA-N	289.338	4.421	50	40	CIGB	
CC(C)CCO[C@H](CBr)c1ccccc1	1561973	RJJPOBGASDVUCK-CYBMUJFWSA-N	271.198	4.185	50	40	CIGB	
O=C(Cl)Cc1ccc(-c2nc3ccccc3s2)cc1	41127079	GYVBFLHQLCSQMA-UHFFFAOYSA-N	287.771	4.271	50	40	CIGB	
CCCCC[C@@H](I)CC(F)(F)F	98210389	GMSQWDSLWATTSL-SSDOTTSWSA-N	294.098	4.323	50	40	CIGB	
NC(=O)c1cc(S(F)(F)(F)(F)F)ccc1Cl	97976197	ISPQOXNUNOTXHB-UHFFFAOYSA-N	281.633	4.096	50	40	CIGB	
N#C/C(=C\c1ccco1)c1nc(-c2ccccc2O)cs1	4577979	FANTXOJDWPNFPZ-DHZHZOJOSA-N	294.335	4.173	50	40	CIGB	
Br[C@@H]1C[C@@H]2CCCC[C@@H]2C[C@H]1Br	100182798	NYCRFBAJEFFXPQ-UTINFBMNSA-N	296.046	4.114	50	40	CIGB	
CCN1c2ccc(C=C(C#N)C#N)cc2[C@H](C)CC1(C)C	113789478	NWQHFVYZYSUQKB-CYBMUJFWSA-N	279.387	4.229	50	40	CIGB	
Cc1c2c(nc3ccccc13)S[C@H](C(Cl)Cl)C2	496022	SIGJNZNVFFSVRA-NSHDSACASA-N	284.211	4.364	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)s1)c1nc2ccccc2[nH]1	4475461	AMSKJZMMLLKMSN-CLFYSBASSA-N	285.759	4.342	50	40	CIGB	
Cc1ccc(-c2ccc(OCCBr)cc2)cc1	49891638	YNXLWADFHSRRQL-UHFFFAOYSA-N	291.188	4.436	50	40	CIGB	
Cc1nc(-c2ccccc2Cl)cc(C(=O)Cl)c1C	685937375	OCVALKISECWMFT-UHFFFAOYSA-N	280.154	4.398	50	40	CIGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2cccc(Cl)c2)cc1	2774414	XQWHZSFFQHYWCW-NTEUORMPSA-N	296.757	4.194	50	40	CIGB	
CCc1ccc([C@@H](Br)C2CCC2)cc1	71098754	RBAAVMISXADCEC-ZDUSSCGKSA-N	253.183	4.485	50	40	CIGB	
O=C(CCCCl)c1cccc(Cl)c1Cl	85055644	SLTRZUFRBMYLPN-UHFFFAOYSA-N	251.540	4.195	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)CCCCl)c2ccccc21	223239153	QUFKKVZADVMSPN-UHFFFAOYSA-N	277.795	4.234	50	40	CIGB	
IC[C@@H]1CC[C@H]2CCCC[C@@H]2C1	238578149	ADYQLAVZKBOMMR-GMTAPVOTSA-N	278.177	4.028	50	40	CIGB	
O=C(Cl)/C=C/c1ccc(F)c(Oc2ccccc2)c1	218722155	FUSPDCFPQWLICD-VQHVLOKHSA-N	276.694	4.397	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1ccc(Br)c(Cl)c1	307208917	OTHCXNPXQCBMEE-MRVPVSSYSA-N	295.991	4.303	50	40	CIGB	
Cc1ccccc1/C=C(/C#N)C(=O)Nc1cccc(C)c1C	211572019	RTCVJQNPZWUDSI-BOPFTXTBSA-N	290.366	4.158	50	40	CIGB	
CCOc1ccc(C#CC(C)(C)O[Si](C)(C)C)cc1	575180635	VWAKPZGCJJOJGY-UHFFFAOYSA-N	276.452	4.067	50	40	CIGB	
Cc1cc2nc(/C(C#N)=C/c3ccc(F)cc3)[nH]c2cc1C	76537385	NRDDAFHTBTVURQ-NTEUORMPSA-N	291.329	4.383	50	40	CIGB	
CC(C)CS(=O)(=O)c1ccc(CCl)c2ccccc12	85390823	ZZNSQRBRMGSDRT-UHFFFAOYSA-N	296.819	4.008	50	40	CIGB	
CC(C)(C#Cc1ccc(F)c(Cl)c1)O[Si](C)(C)C	575180696	CBCWHDCIJVGDNR-UHFFFAOYSA-N	284.834	4.461	50	40	CIGB	
CC(C)(C)C(=O)/C(C#N)=C\Nc1cccc(C(F)(F)F)c1	95929232	PCZHIGVKKIAGIU-KTKRTIGZSA-N	296.292	4.140	50	40	CIGB	
CSc1ccccc1C(=O)CCCCBr	382683668	CRYJKCNUPWWXBZ-UHFFFAOYSA-N	287.222	4.156	50	40	CIGB	
CCN(CC)c1ccc(C(=O)CCCCCl)cc1	575358191	MVCFLNVPPPAWEC-UHFFFAOYSA-N	267.800	4.125	50	40	CIGB	
Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccc(Cl)cc1	295199	QVDUZWHLTNLTOS-UHFFFAOYSA-N	281.746	4.178	50	40	CIGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2Cl)cc1	1450982	HUGUOXGXIVJFQW-GXDHUFHOSA-N	296.757	4.194	50	40	CIGB	
COc1ccc(/C=C/C=C(\C#N)c2cccc(F)c2)cc1	2879019	ACOCULYDOOSQHO-NKJMRRHMSA-N	279.314	4.455	50	40	CIGB	
COc1ccc(S(F)(F)(F)(F)F)cc1C=O	97949961	OGTUEXGICSOCIV-UHFFFAOYSA-N	262.199	4.165	50	40	CIGB	
CC1=CC(C)(C)N(C)c2cc(C)c(C=C(C#N)C#N)cc21	113813372	XYAAIVYJFRKMOE-UHFFFAOYSA-N	277.371	4.057	50	40	CIGB	
C[C@H]([C@H](Cl)c1ccccc1)[S@@](=O)c1ccccc1	5438806	SNQPTXGXOZZZJS-MRAWALMUSA-N	278.804	4.163	50	40	CIGB	
Clc1ccccc1P(c1ccccc1)c1ccccc1	97951380	HGHHUFKKOXRZTH-UHFFFAOYSA-N	296.737	4.098	50	40	CIGB	
BrCc1ccc2oc(-c3ccccc3)nc2c1	140307614	IHZPDXMPJXPTPL-UHFFFAOYSA-N	288.144	4.390	50	40	CIGB	
CCCCC/C(=C(/C#N)C(=O)OCC)c1ccccc1	5782201	WJFUAJRQMKVJRV-FOCLMDBBSA-N	271.360	4.107	50	40	CIGB	
Cc1ccc(/C=C(\C#N)Sc2nc3ccccc3[nH]2)o1	408598713	JDNOUTLEZKHTID-XYOKQWHBSA-N	281.340	4.121	50	40	CIGB	
CCn1c(C)cc(/C=C(/C#N)c2cccc(F)c2)c1C	409391967	KOWMBNWBDUVIQU-SXGWCWSVSA-N	268.335	4.328	50	40	CIGB	
CCCC/C(=N\NC(=O)Nc1ccccc1)c1ccccc1	5456875	NQLSYVKCUGVJPX-LVZFUZTISA-N	295.386	4.403	50	40	CIGB	
N#C/C(=C/c1cccs1)c1ccc(C(F)(F)F)cn1	82077075	PTLLFNNBVXJOAL-TWGQIWQCSA-N	280.274	4.226	50	40	CIGB	
CC(C)(C#Cc1ccc(Cl)c(F)c1)O[Si](C)(C)C	575180673	HHQYKKARRNFGAS-UHFFFAOYSA-N	284.834	4.461	50	40	CIGB	
BrCC#Cc1ccc(-c2ccccc2)cc1	95632816	HTZJFGFCGVEVJH-UHFFFAOYSA-N	271.157	4.100	50	40	CIGB	
N#C/C(=C/c1ccc(N2CCCC2)cc1)c1ccccc1	9264358	PLLRDYBDIDJXOC-JXAWBTAJSA-N	274.367	4.351	50	40	CIGB	
CC[C@H](Cl)C(=O)c1ccc(Cl)c(Cl)c1	71423599	VSGLTAVIPVTHPB-ZETCQYMHSA-N	251.540	4.194	50	40	CIGB	
CCn1c(CCCl)nc2cc(Cl)c(Cl)cc21	87418393	HXHDEVLDMAKOJM-UHFFFAOYSA-N	277.582	4.144	50	40	CIGB	
COc1ccc2[nH]c(-c3ccccc3)c(C=C(C#N)C#N)c2c1	143112601	SKVACZJXRXRELQ-UHFFFAOYSA-N	299.333	4.274	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1ccc(F)c(C(F)(F)F)c1	575360586	GUEVISBSOJXOOK-MRVPVSSYSA-N	268.637	4.045	50	40	CIGB	
O=CC1=CC=CC1=C(c1ccccc1)c1ccccc1	3155123	URSVUYLDSUBREA-UHFFFAOYSA-N	258.320	4.184	50	40	CIGB	
N#C/C(=C\c1ccccc1O)c1nc2ccccc2s1	4292619	CQYMGFZYMISQHH-FMIVXFBMSA-N	278.336	4.066	50	40	CIGB	
N#C/C(=C/c1ccnc2ccccc12)c1ccccc1	5105420	VKOWXQLVZWCBDX-VBKFSLOCSA-N	256.308	4.299	50	40	CIGB	
C[C@H]1OC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(=O)CCC2	196004140	YWHGHXVZRULPKC-LLVKDONJSA-N	294.467	4.318	50	40	CIGB	
Oc1ccc2c(c1)CCc1ccccc1N2CCCCl	44136111	TWCKEJUUFQONEN-UHFFFAOYSA-N	287.790	4.258	50	40	CIGB	in-vitro
C[C@H](Br)c1ccc(Cl)c(Cl)c1	57214455	LNEQRCLPPPXKGY-YFKPBYRVSA-N	253.954	4.449	50	40	CIGB	
Cl[C@H]1c2ccccc2[C@@H](Cl)[C@@H](Cl)[C@H]1Cl	104177416	SLKHRJWWFSTBJC-YNFQOJQRSA-N	269.986	4.475	50	40	CIGB	
N#C/C(=C\c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	1977543	RGRMXCOYMYLJMX-UKTHLTGXSA-N	284.702	4.312	50	40	CIGB	
O=C(CCl)c1c(-c2ccc(F)cc2)[nH]c2ccccc12	4206322	DOHGMVUWQOAZNV-UHFFFAOYSA-N	287.721	4.396	50	40	CIGB	
CCc1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1	575359041	NLTYFBPWGAPEPK-HNNXBMFYSA-N	258.748	4.412	50	40	CIGB	
CC[C@H](Cl)C(=O)c1ccc(Cl)cc1Cl	71423497	BNVQHFGZOGQDAN-QMMMGPOBSA-N	251.540	4.194	50	40	CIGB	
ClC1=C[C@H]2C[C@@H]([C@H]1Cl)[C@@H]1C[C@@H]3[C@@H]([C@H]21)C3(Cl)Cl	105295932	YBIOOWRLJAZNJQ-GGPIVDNESA-N	298.040	4.422	50	40	CIGB	
CC[C@H](Cl)C(=O)c1ccc(OC(C)(C)C)cc1	575357542	KKMUXNWXVVSTKE-LBPRGKRZSA-N	254.757	4.064	50	40	CIGB	
Cc1csc(/C(C#N)=C/c2c(F)cccc2Cl)n1	8207229	KENTWOFOONICNO-WEVVVXLNSA-N	278.739	4.308	50	40	CIGB	
N#C/C=C(/Sc1nc2ccccc2o1)c1ccccc1	34771506	HCVWPJJKOSURHY-XNTDXEJSSA-N	278.336	4.485	50	40	CIGB	
COc1cccc2c(C=C(C#N)C#N)c(-c3ccccc3)[nH]c12	139304184	UIKAUKRASZTYHC-UHFFFAOYSA-N	299.333	4.274	50	40	CIGB	
ClC(C=Nc1ccccc1)C=Nc1ccccc1	299888395	HTYAZROLRVKJND-UHFFFAOYSA-N	256.736	4.399	50	40	CIGB	
COc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1C	575358390	KIYFPNKEOCTFNA-OAHLLOKOSA-N	274.747	4.166	50	40	CIGB	
CCOc1ccc2ccc(OCC)c(C=C(C#N)C#N)c2c1	379202	ZJCKWRCDZBSAIZ-UHFFFAOYSA-N	292.338	4.068	50	40	CIGB	
O=[N+]([O-])c1ccc(S[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2Cl)cc1	100480327	ZGDCSEUAGPTHBJ-WTTBSCSTSA-N	283.780	4.093	50	40	CIGB	
Cc1ccc(F)cc1C#CC(C)(C)O[Si](C)(C)C	575180710	YWSMJRLBGNDLJP-UHFFFAOYSA-N	264.416	4.116	50	40	CIGB	
Cc1cccc(Cn2cc(C=C(C#N)C#N)c3ccccc32)c1	780641	SNAIYUYWRGUKEX-UHFFFAOYSA-N	297.361	4.429	50	40	CIGB	
O=C(CCCCCCCl)c1ccc(Cl)nc1	2392751	UHMGOCDSIOVUCS-UHFFFAOYSA-N	260.164	4.107	50	40	CIGB	
Cc1cc(C)cc(/C(C#N)=C\c2ccc(N(C)C)cc2)c1	17159579	UBZNRDAOYOHWBJ-PDGQHHTCSA-N	276.383	4.434	50	40	CIGB	
O=C(Cl)N1c2ccccc2[C@@H]2O[C@@H]2c2ccccc21	32221500	APUQYWUBOQEAJX-OKILXGFUSA-N	271.703	4.310	50	40	CIGB	in-vitro
[C-]#[N+]Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	95698366	JCGMIIHYVXCSGT-UHFFFAOYSA-N	253.145	4.143	50	40	CIGB	
ClC[C@@H]1C[C@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl	104326999	LWNVUYSWBCUYQZ-YRKVQTBBSA-N	280.409	4.293	50	40	CIGB	
ClCc1ncc(-c2ccc3c4c(cccc24)CC3)o1	85390870	IFRCOCYGTNISDX-UHFFFAOYSA-N	269.731	4.332	50	40	CIGB	
Cc1nn(-c2ccccc2)c2c1C(=O)CC(C)(C)[C@H]2Cl	5921871	PFMONSZZTVJBTI-HNNXBMFYSA-N	288.778	4.073	50	40	CIGB	
C[C@@H](Cl)C(=O)N1c2cc(F)ccc2[C@H](C)CC1(C)C	223827598	WLIYNAIFMAIXNW-NXEZZACHSA-N	283.774	4.072	50	40	CIGB	
N#C/C(=C\c1cccc2ccccc12)C(=O)Nc1ccccc1	52238	UTAOIGRJQJBHKV-GHRIWEEISA-N	298.345	4.385	50	40	CIGB	
N#C/C(=C/Nc1ccccc1)c1ccc(Cl)cc1	1384710	VBLSFDCBVGTJOW-QBFSEMIESA-N	254.720	4.317	50	40	CIGB	
C=C1CC[C@H](Br)C(C)(C)[C@]12CC=C(C)C(=O)C2	5427217	LNWRUOUACRHZTL-ZFWWWQNUSA-N	297.236	4.422	50	40	CIGB	biogenic
O=C1/C(=C\c2ccccc2)[C@@H](Br)c2ccccc21	1743494	GOHRTUPYWQUEHK-LTBFUDJGSA-N	299.167	4.403	50	40	CIGB	
CC(C)(C)c1ccc(C(=O)N/N=C/[C@@H]2C[C@H]3CC[C@H]2C3)cc1	107900427	JBLDEBBIOOAUSQ-VYDGDALYSA-N	298.430	4.136	50	40	CIGB	
CC(C)(C#Cc1cccc(Cl)c1)O[Si](C)(C)C	575180632	ODTNUHLZKFJQEN-UHFFFAOYSA-N	266.844	4.322	50	40	CIGB	
C=Cc1ccccc1P(c1ccccc1)c1ccccc1	59497048	UOYOTHRZSRWQNP-UHFFFAOYSA-N	288.330	4.088	50	40	CIGB	
ClC1=C[C@@H]2C[C@@H]([C@H]1Cl)[C@@H]1C[C@@H]3[C@H]([C@@H]21)C3(Cl)Cl	100681671	YBIOOWRLJAZNJQ-WNCLLJLISA-N	298.040	4.422	50	40	CIGB	
N#CC(C#N)=C(/C=C/c1ccc(Cl)cc1)C1CC1	51675	RRMLOQNDXDZXAU-FPYGCLRLSA-N	254.720	4.107	50	40	CIGB	
CSc1cccc(N/C=C(/C#N)c2ccsc2)c1	100329320	JRNVTAOXYJBICE-XFXZXTDPSA-N	272.398	4.447	50	40	CIGB	
Fc1c(Cl)ccc(C(F)(F)F)c1CBr	2574960	NDKCGHLFWAVIFL-UHFFFAOYSA-N	291.469	4.393	50	40	CIGB	
C[C@@H]([C@@H](Cl)c1ccccc1)[S@@](=O)c1ccccc1	5438808	SNQPTXGXOZZZJS-PNPHSEOMSA-N	278.804	4.163	50	40	CIGB	
Cc1ccc(C)c(/C=C(\C#N)C(=O)c2ccccc2)c1	6904056	MWYHRXVTOWMJMZ-GZTJUZNOSA-N	261.324	4.093	50	40	CIGB	
N#C/C(=C/c1ccc([N+](=O)[O-])cc1)c1cccc(Cl)c1	408598523	CHKJUHXDRIDVBW-JYRVWZFOSA-N	284.702	4.312	50	40	CIGB	
Cc1cc(C)cc(-n2c(C)cc(C=C(C#N)C#N)c2C)c1	4739591	YQJXMQKZZXYOLP-UHFFFAOYSA-N	275.355	4.142	50	40	CIGB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)c2cccc(C)c2)C1	30765794	HTZWHEJOSBWDDW-KIJUOZEOSA-N	282.387	4.013	50	40	CIGB	
Cc1ccc(C(=O)N/N=C(\CC(C)C)c2ccccc2)cc1	4647166	YLMSDVHSLHREPW-CZIZESTLSA-N	294.398	4.175	50	40	CIGB	
CCC/C(=C(\C#N)C(=O)OC)c1ccc(Cl)cc1Cl	61997469	VRVCHXASNMYSDI-BENRWUELSA-N	298.169	4.244	50	40	CIGB	
O=C(CCCCCCl)Nc1ccc(F)c(Cl)c1	2577722	UZJAGUROQHZJPW-UHFFFAOYSA-N	278.154	4.217	50	40	CIGB	
CC(C)(C)c1cccc(OCCCBr)c1	36969965	NUGGUJOPIXSFFI-UHFFFAOYSA-N	271.198	4.148	50	40	CIGB	in-vitro
Clc1cccc(-c2nc(CBr)cs2)c1	238550607	KDHVONRMVUIAKI-UHFFFAOYSA-N	288.597	4.358	50	40	CIGB	
Cc1ccc(N/C=C(\C#N)c2nc3ccccc3o2)cc1	6390686	AVWSTWVUVRMUHT-ACCUITESSA-N	275.311	4.113	50	40	CIGB	
CCCC/C(C)=N/NC(=O)c1cc2c(s1)CC[C@@H](C)C2	8526081	YWGBUVCDRIWFQX-ZWLCBZGVSA-N	292.448	4.169	50	40	CIGB	
COc1ccc(C(=O)CCCCCCCl)cc1	43212777	AUSYFSSBPKYNFN-UHFFFAOYSA-N	254.757	4.067	50	40	CIGB	
CC(C)Oc1ccc(/C=C(\C#N)C(=O)c2ccsc2)cc1	44027960	KDCWAKFIBHUKDR-OQLLNIDSSA-N	297.379	4.325	50	40	CIGB	
Cc1ccsc1C(=O)/C(C#N)=C\c1cccc(Cl)c1	48333101	BCMQIJMPXVXKDA-GHXNOFRVSA-N	287.771	4.500	50	40	CIGB	
Cc1ccccc1NC(=O)C(C#N)=C1CCCCCC1	127299	WZIDIJYCMKDKHW-UHFFFAOYSA-N	268.360	4.108	50	40	CIGB	
Cl[C@@H](CN1CCCCC1)[C@@H](Cl)c1ccccc1	1842966	JAEXLMVYOWKEGY-KBPBESRZSA-N	272.219	4.060	50	40	CIGB	
N#C/C(=C/c1cccc(Cl)c1)c1ccc([N+](=O)[O-])cc1	33347183	GUJKFOGRLFDRCK-JYRVWZFOSA-N	284.702	4.312	50	40	CIGB	
Cc1ccsc1/C=C(/C#N)c1ccc([N+](=O)[O-])cc1	33347186	HVVWOBPUBGNAFA-WQLSENKSSA-N	270.313	4.029	50	40	CIGB	
C[C@@H]1CCCC/C1=N/NC(=O)c1ccc(C(C)(C)C)cc1	101036582	DUXLYMHACCVBLE-KMJMQOOCSA-N	286.419	4.280	50	40	CIGB	
Cc1cc(C(=O)[C@@H](Cl)c2ccccc2)ccc1F	127032228	XFQBRGPWRXGSEM-AWEZNQCLSA-N	262.711	4.297	50	40	CIGB	
CC(C)(C#Cc1cc(F)cc(Cl)c1)O[Si](C)(C)C	575180684	UPOPPMAJQVLFSO-UHFFFAOYSA-N	284.834	4.461	50	40	CIGB	
O=C(Cl)c1cc(Cl)c(Br)c(Cl)c1	45919829	SDRDUOBLPSJZIT-UHFFFAOYSA-N	288.355	4.135	50	40	CIGB	
FC(F)(F)c1cccc(CCCBr)c1	60712545	IQLGEKQZDZVBKY-UHFFFAOYSA-N	267.088	4.033	50	40	CIGB	in-vitro
Cc1sc(NC(=O)CCCCl)nc1-c1ccccc1	6254848	YISIKYJLTRQEBI-UHFFFAOYSA-N	294.807	4.076	50	40	CIGB	
Cc1cc(C)c(CCl)c(OCc2ccccc2)n1	40886153	HRARFISHYLFDSY-UHFFFAOYSA-N	261.752	4.016	50	40	CIGB	in-vitro
COc1ccc(/C=C(\C#N)C(=O)c2sccc2C)cc1C	44028345	MVNPKHZODIIVIY-NTEUORMPSA-N	297.379	4.163	50	40	CIGB	
CC1=C(C#N)C(/C=C(\Cl)c2ccccc2)C(C#N)=C(C)N1	19691782	DMCOYDLQLYIGKO-IUXPMGMMSA-N	295.773	4.081	50	40	CIGB	
CCCCCC(=O)N/N=C/c1ccc(Cl)cc1Cl	2779336	NCSJNTDYCSPJDF-CXUHLZMHSA-N	287.190	4.024	50	40	CIGB	
Fc1cc(CCl)c2c(c1)CO[C@H](c1ccccc1)O2	3284959	BBKOMRVUJRZUOI-HNNXBMFYSA-N	278.710	4.172	50	40	CIGB	
C[C@@H]1CCc2nc(/C(C#N)=C\c3ccc(F)cc3)sc2C1	6175696	SWUFFEUWNXPVQE-NASPGAHYSA-N	298.386	4.471	50	40	CIGB	
CC#Cc1ccc(-c2ccc([C@@H](O)CCl)s2)s1	14680533	IGVMEXFYGCEVQU-JTQLQIEISA-N	282.817	4.120	50	40	CIGB	
COc1ccc(C(=O)/C(C#N)=C\c2ccc(Cl)cc2)cc1	15221377	HYLJFGPCXRYXKI-UVTDQMKNSA-N	297.741	4.138	50	40	CIGB	
Cc1csc(/C(C#N)=C/c2ccc([C@@H]3C[C@@H]3C)o2)n1	16969067	DOLTVQDUQVKKRN-NGMLLXSQSA-N	270.357	4.232	50	40	CIGB	
O=C(Cl)CCCCCCCCCBr	39243907	YZLCFQNDDOKXQE-UHFFFAOYSA-N	269.610	4.268	50	40	CIGB	
O=C(Cl)c1cc2ccc(Br)cc2s1	40566682	CYGRVPIAWAUVSU-UHFFFAOYSA-N	275.554	4.043	50	40	CIGB	
CCc1ccccc1C(=O)[C@H](Cl)c1ccccc1	161950431	KEBAMSHDRNHDHF-OAHLLOKOSA-N	258.748	4.412	50	40	CIGB	
CC1CC(COc2ccc(CBr)cc2)C1	95095547	QJWWGEQPVXSQOR-UHFFFAOYSA-N	269.182	4.006	50	40	CIGB	
COc1ccc(/C=C(/C#N)c2cccc(F)c2)c(OC)c1C	409393113	OZZIMRYTSSYMQX-DHDCSXOGSA-N	297.329	4.216	50	40	CIGB	
Cc1ccc(/C=N/NC(=O)c2ccc(C(C)(C)C)cc2)cc1	512504	XDACWRFAAXMQCH-DEDYPNTBSA-N	294.398	4.056	50	40	CIGB	
COc1ccc(-c2ccc(/C=C/C(=O)Cl)o2)cc1Cl	218717056	MPKXTTFRSCHXMC-QPJJXVBHSA-N	297.137	4.387	50	40	CIGB	
N#C/C(=C/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1	17040160	DRKCFBFHWIACPZ-FEHKTJPBSA-N	276.295	4.215	50	40	CIGB	
O=C(Nc1ccccc1Cl)c1ccc(CCl)cc1	36929982	VDNXLLYAIUENSS-UHFFFAOYSA-N	280.154	4.331	50	40	CIGB	
N#CC(C#N)=Cc1ccccc1OCc1ccccc1Cl	4510523	ZBTAYUYPWJZPJG-UHFFFAOYSA-N	294.741	4.350	50	40	CIGB	
CCCCn1c(CCl)nc2cc(Cl)ccc21	36890295	MDMMZGHBQRUTQE-UHFFFAOYSA-N	257.164	4.229	50	40	CIGB	
CCOP(=O)(OCC)/C(C#N)=C/c1cccc(C)c1	1625104	FNHJAHAAJFMJNG-GXDHUFHOSA-N	279.276	4.126	50	40	CIGB	
Fc1ccc(-c2nn(-c3ccccc3)cc2CCl)cc1	3188590	UIFFYRSLDFCXKP-UHFFFAOYSA-N	286.737	4.417	50	40	CIGB	
O=C(CCl)NC1CCCCCCCCCCC1	5374974	DPEJSAPHJFOQDZ-UHFFFAOYSA-N	259.821	4.015	50	40	CIGB	
CC(C)(CCl)C(=O)c1ccc(Cl)cc1Cl	308800600	KNMCUWATISMKEA-UHFFFAOYSA-N	265.567	4.441	50	40	CIGB	
CSc1nc(SC)c(Cl)c(C(Cl)Cl)n1	1757475	HOZOQXDFWOPJJE-UHFFFAOYSA-N	289.640	4.050	50	40	CIGB	
CC(C)n1c(CCl)nc2cc(C(F)(F)F)ccc21	43179129	FYVKRWASEKECJM-UHFFFAOYSA-N	276.689	4.375	50	40	CIGB	
BrCc1cccc(Cc2ccccc2)c1	136551813	SMRQEXDKLSROFE-UHFFFAOYSA-N	261.162	4.172	50	40	CIGB	
O=C(Nc1ccc2c(c1)CCC2)[C@H](Cl)c1ccccc1	5901888	SBPCYFGGNIWKCE-MRXNPFEDSA-N	285.774	4.094	50	40	CIGB	
CCc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)s2)cc1	6209567	BHBNTCVEOBRNTC-GXDHUFHOSA-N	296.395	4.165	50	40	CIGB	
N#C/C(=C\c1c2ccccc2cc2ccccc12)C(N)=S	524553	VMSUHYFSAYVPDJ-GXDHUFHOSA-N	288.375	4.186	50	40	CIGB	
Fc1ccc2c(c1)[C@@H](Br)c1ccccc1-2	2043115	WZHZJVMBBSFWBR-ZDUSSCGKSA-N	263.109	4.290	50	40	CIGB	
C[C@@H](Cl)C(=O)Nc1c(Cl)cc(Cl)cc1Cl	3319084	YYJAYGFCLLJTMV-SCSAIBSYSA-N	286.973	4.213	50	40	CIGB	
CCC(/C=C\c1ccccc1)=N/NC(=O)c1ccc(C)cc1	17142998	VVDSPBGRLRNFRM-FHHIBPLSSA-N	292.382	4.204	50	40	CIGB	
Cc1occc1C(=O)NN(c1ccccc1)c1ccccc1	60943865	OXWAHQVWALHDNO-UHFFFAOYSA-N	292.338	4.071	50	40	CIGB	
N#C/C=C/c1ccccc1OCc1ccc(Cl)cc1	76562856	ZWOZPTUVAWDCII-HWKANZROSA-N	269.731	4.456	50	40	CIGB	
N#C/C(=C/c1ccncc1)c1csc2ccccc12	19624	IWQPSCNFGMEEFM-LCYFTJDESA-N	262.337	4.360	50	40	CIGB	
C=CCCCCCCCCC[Si](OC)(OC)OC	196837797	ASEGJSMHCHEQSA-UHFFFAOYSA-N	274.477	4.171	50	40	CIGB	
COc1ccc(C(=O)[C@@H](Cl)c2ccccc2)c(C)c1	575358671	YJEIGCDJRJUXAZ-HNNXBMFYSA-N	274.747	4.166	50	40	CIGB	
Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)Cl	4277315	BCMARAXFBBVCJE-UHFFFAOYSA-N	272.156	4.151	50	40	CIGB	
Cc1cccc(C(=O)CCCCBr)c1C	394745871	IGRHATOVTGFRAS-UHFFFAOYSA-N	269.182	4.051	50	40	CIGB	
O=C(CCCCCl)c1ccc(OC(F)(F)F)cc1	2517995	WBDKEBCXJABWKV-UHFFFAOYSA-N	280.673	4.177	50	40	CIGB	
CCOC(=O)CCCCCCCC[C@H](C)Br	5574578	DASLZCOEVBGKPI-LBPRGKRZSA-N	293.245	4.454	50	40	CIGB	
CCCCc1ccc(/C(C)=N/NC(=O)C2CCCC2)cc1	15934553	BMCRTBFTQOYIRV-XMHGGMMESA-N	286.419	4.060	50	40	CIGB	
N#C/C(=C/c1ccccc1O)c1ccc(Cl)cc1	16448905	MGPSFOHIEWBNBS-LCYFTJDESA-N	255.704	4.110	50	40	CIGB	
O=C(CCCCl)c1ccc(F)c(C(F)(F)F)c1	228418577	XDCLLAZDCYAKRH-UHFFFAOYSA-N	268.637	4.046	50	40	CIGB	
CC(C)(C)c1ccc(C(=O)N/N=C/[C@H]2C[C@H]3CC[C@@H]2C3)cc1	4113249	JBLDEBBIOOAUSQ-LUKLLNTCSA-N	298.430	4.136	50	40	CIGB	
CCCC1CCC(=NNC(=O)c2ccc(C)c(C)c2)CC1	5457173	GPBOETWUMYEQKW-UHFFFAOYSA-N	286.419	4.380	50	40	CIGB	
Cc1occc1C(=O)NN=C1CCC(c2ccccc2)CC1	5753773	TYRHRYITCMAEEF-UHFFFAOYSA-N	296.370	4.032	50	40	CIGB	
ClCCOc1c(Cl)cc(Cl)cc1Cl	35635595	YNJGVSWHTYTTDC-UHFFFAOYSA-N	259.947	4.264	50	40	CIGB	
CC1CC[P+](c2ccccc2)(c2ccccc2)CC1	73315892	MHSYWRJZIHVVNS-UHFFFAOYSA-N	269.348	4.085	50	40	CIGB	
ClCc1ccc2nc(-c3cccnc3)sc2c1	73635205	PCKPWPIFYAWMIK-UHFFFAOYSA-N	260.749	4.097	50	40	CIGB	
CCCC/C(=N/NC(=O)Nc1ccccc1)c1ccccc1	35004805	NQLSYVKCUGVJPX-JZJYNLBNSA-N	295.386	4.403	50	40	CIGB	
O=C(CCCCCl)c1ccc(Br)c(F)c1	308788282	HGFBXSGIIWTVMB-UHFFFAOYSA-N	293.563	4.180	50	40	CIGB	
C[C@@H](C(=O)c1ccccc1)[C@@H](Cl)c1ccccc1	1702219	KTWYBQWXUFSYQX-IUODEOHRSA-N	258.748	4.486	50	40	CIGB	
C[C@@H](Cl)c1nc(Cl)cc(-c2ccccc2)n1	72207458	RXKSPAFLAGWBJD-MRVPVSSYSA-N	253.132	4.097	50	40	CIGB	
Cc1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1C	126974795	VICDMJVGGDVQPW-HNNXBMFYSA-N	258.748	4.466	50	40	CIGB	
N#C/C(=C\Nc1ccc(Cl)cc1)c1nc2ccccc2o1	3021291	MNKKVAKSTGHCPQ-ZHACJKMWSA-N	295.729	4.458	50	40	CIGB	
CCOC(=O)CCCCCCCCCCC(=O)Cl	6349697	QUYUIJCLWKVWJN-UHFFFAOYSA-N	276.804	4.216	50	40	CIGB	in-vitro
COc1ccc(/C=C(/C#N)c2ccccc2F)c(C)c1	33561333	XWBQWBWDTVCPAL-UVTDQMKNSA-N	267.303	4.207	50	40	CIGB	
Clc1sccc1C(Br)Br	100040742	KPEFSFALBLCATO-UHFFFAOYSA-N	290.407	4.190	50	40	CIGB	
COc1ccc(/C=C(/C#N)c2ccccc2F)cc1C	6281260	CEJYQPKTPUOCBS-UVTDQMKNSA-N	267.303	4.207	50	40	CIGB	
FC(F)(F)c1cnc(SCCCl)c(Cl)c1	35322216	CNRPSANKQMJUFK-UHFFFAOYSA-N	276.110	4.085	50	40	CIGB	
C/C(CC(C)(C)c1ccccc1)=N\NC(=O)c1ccccc1	408858158	NBBONNSHYFXZOI-HMMYKYKNSA-N	294.398	4.160	50	40	CIGB	
COc1ccc(/C=C(\C#N)c2ccc(C)cc2)c(OC)c1	560301	XIQISWXGEDRBJJ-MHWRWJLKSA-N	279.339	4.076	50	40	CIGB	
O=C1CCC/C1=C1\SS/C(=C2\CCCC2=O)S1	104198397	HOXJDSXXNKJFDB-MKICQXMISA-N	284.427	4.044	50	40	CIGB	
CC[C@H](Cl)C(=O)c1cc(OC)c(Cl)cc1Cl	309510364	PAOGJUVZCHDEDX-ZETCQYMHSA-N	281.566	4.202	50	40	CIGB	
CSc1ccc2cc(CCl)c(Cl)nc2c1	3327247	DFPDJKQUDGUIQV-UHFFFAOYSA-N	258.173	4.349	50	40	CIGB	
CCSc1ccc(C(=O)C(C)(C)CCl)cc1	382683731	CWMQBENFEMHNIQ-UHFFFAOYSA-N	256.798	4.246	50	40	CIGB	
Cc1ccccc1NC(=O)/C(C#N)=C/c1ccccc1Cl	3570322	OAZFLAIMYPIGQR-GXDHUFHOSA-N	296.757	4.194	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)CCCCl)c2ccc(F)cc21	223239579	MRQVPPCPUAJZJZ-UHFFFAOYSA-N	295.785	4.373	50	40	CIGB	
CCCCCC/C(C)=N/NC(=O)Nc1ccccc1	4016047	GJVCVSUOCWJBLY-GHRIWEEISA-N	261.369	4.154	50	40	CIGB	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccco3)cs2)o1	4291975	MRKCOGOEXQVPFN-YRNVUSSQSA-N	282.324	4.369	50	40	CIGB	
COc1ccc2ccccc2c1/C=C(\C#N)c1ccccn1	5694573	HNJAFHZWZUHYEZ-NTCAYCPXSA-N	286.334	4.308	50	40	CIGB	
N#C/C(=C\c1cnc(-c2ccccc2)s1)c1ccccn1	98009407	PSGLFGHLBICARO-GXDHUFHOSA-N	289.363	4.269	50	40	CIGB	
CC(C)(C)c1ccc(C(=O)NN=C2CCCCCC2)cc1	4113338	ZNOYZTSQKPJZFX-UHFFFAOYSA-N	286.419	4.424	50	40	CIGB	
CCc1ccccc1N(C(C)=O)c1nc(CCl)cs1	4200428	HNEFOAPQQUUYRC-UHFFFAOYSA-N	294.807	4.129	50	40	CIGB	
Cc1ccc(/C(C#N)=C\c2ccc(N(C)C)cc2)cc1	12367907	NZDXGADMBTYPMF-ATVHPVEESA-N	262.356	4.125	50	40	CIGB	
CC[C@@]1(OC)CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082216	KIENCWKYNUZBEU-MRXNPFEDSA-N	278.779	4.272	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)CCl)c2cc(C)c(C)cc21	508075	DEKDKTUQBQBEGH-UHFFFAOYSA-N	277.795	4.071	50	40	CIGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2cccc(C)c2C)s1	7164357	HAMCRTQMLHNUSC-NTEUORMPSA-N	296.395	4.219	50	40	CIGB	
C/C(=N/NC(=O)c1cccs1)c1ccc2ccccc2c1	13113635	DJYKJOQULWTKMR-PDGQHHTCSA-N	294.379	4.055	50	40	CIGB	
Cc1ccc(C(=O)Cl)cc1-c1cc2ccccc2oc1=O	218726705	RECMAUOEXIPOQG-UHFFFAOYSA-N	298.725	4.147	50	40	CIGB	
COc1c(C)cc(C(=O)[C@@H](Cl)c2ccccc2)cc1C	575358271	OCIBFUCGTFZCDB-HNNXBMFYSA-N	288.774	4.475	50	40	CIGB	
Cc1ccc(P(c2ccccc2)c2ccc(C)cc2)cc1	100160123	VPEPTFVFITUGAD-UHFFFAOYSA-N	290.346	4.062	50	40	CIGB	
BrCCCCc1ccccc1Br	70791419	BEBJVJAPKHLBQY-UHFFFAOYSA-N	292.014	4.167	50	40	CIGB	
CC1CCC(C(=O)[C@@H](Cl)Cc2ccccc2)CC1	1580687	BSCPRSPMBXBZLP-ZALBZXLWSA-N	264.796	4.232	50	40	CIGB	
CCC1CCC(=NNC(=O)c2ccccc2Cl)CC1	4156474	RZPVGWIEFFZKDF-UHFFFAOYSA-N	278.783	4.026	50	40	CIGB	
CCOc1ccc(/C=C(/C#N)c2ccccc2F)cc1	6439585	BHZJOTHMOKDDAK-KAMYIIQDSA-N	267.303	4.289	50	40	CIGB	
N#C/C(=C/c1ccc(O)cc1)c1ccc(Cl)cc1	31934968	AMTZZQFGQNZQBD-LCYFTJDESA-N	255.704	4.110	50	40	CIGB	
CCn1c(C)cc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)c1C	33685468	HSBZBBQIGOVWIK-SXGWCWSVSA-N	295.342	4.097	50	40	CIGB	
Br[C@@H]1c2ccccc2-c2nc3ccccc3nc21	5464759	UBPPGLCTLUBYDG-CYBMUJFWSA-N	297.155	4.095	50	40	CIGB	
N#C/C(=C\c1cccc(C#N)c1)c1ccc(C(F)(F)F)cn1	24365895	GZVGSMQXZSUKJL-NTUHNPAUSA-N	299.255	4.036	50	40	CIGB	
CCCn1c([C@@H](C)Cl)nc2cc(Cl)ccc21	36909963	PEZFBOKHCWNZTR-MRVPVSSYSA-N	257.164	4.400	50	40	CIGB	
CC(=O)Nc1ccc(S2=Nc3ccccc3S2)cc1	4783548	YEFOAJOLLYTBBU-UHFFFAOYSA-N	288.397	4.158	50	40	CIGB	
O=C(NN=C1CCCCCC1)c1ccc(Cl)cc1Cl	5670643	BDEKMRIMWWKYRY-UHFFFAOYSA-N	299.201	4.433	50	40	CIGB	
C[C@@H](Cl)C(=O)c1cc(OC(F)(F)F)ccc1Cl	575361436	FFTGNAKLTDASFP-RXMQYKEDSA-N	287.064	4.049	50	40	CIGB	
N#CC(C#N)=Cc1ccc(OCc2ccc(Cl)cc2)cc1	6221508	WGGBVPIIZRSZIV-UHFFFAOYSA-N	294.741	4.350	50	40	CIGB	
CC(C)N(C(C)C)P(c1ccccc1)c1ccccc1	113697598	MALZEUFKIVJKSZ-UHFFFAOYSA-N	285.371	4.153	50	40	CIGB	
N#C/C(=C\c1cccc(Cl)c1Cl)c1ccccn1	5068172	LSBXVYCGEGYYKU-DHZHZOJOSA-N	275.138	4.453	50	40	CIGB	
Cc1ccc(C)c(NC(=O)/C(C#N)=C\c2ccccc2C)c1	59474936	MCWOTWPPBDYPCP-BOPFTXTBSA-N	290.366	4.158	50	40	CIGB	
C[C@H](Cl)C(=O)c1cccc(OCc2cccc(F)c2)c1	575357347	HSPOXJLFHOGABA-NSHDSACASA-N	292.737	4.215	50	40	CIGB	
COc1cc([C@H](C)Cl)ccc1OC(=O)c1ccccc1	2044671	UNTJDHLMYSAQHK-NSHDSACASA-N	290.746	4.214	50	40	CIGB	
C/C=C/CCCCCCCCC[C@@H]1CC(=O)OC1=O	104173824	GRUTYTBPYBTQQK-BAABZTOOSA-N	266.381	4.163	50	40	CIGB	
O=C(NN(c1ccccc1)c1ccccc1)c1ccccc1	1676399	USMFLONVXSRFAX-UHFFFAOYSA-N	288.350	4.170	50	40	CIGB	
CCOP(=O)(OCC)/C(C#N)=C/c1cccc(Cl)c1	1625108	CTMGECAVQFNBMJ-UKTHLTGXSA-N	299.694	4.471	50	40	CIGB	
FC(F)(F)/C(Cl)=C(/CCl)c1ccccc1	165365	CULYQXQYZVKVSZ-CMDGGOBGSA-N	255.066	4.438	50	40	CIGB	
CSc1ccc(C(=O)CCCCBr)cc1	382675671	PNWHKJFKLWENKS-UHFFFAOYSA-N	287.222	4.156	50	40	CIGB	
CN(C)c1ccc(/C=C(\C#N)c2nc(C3CC3)cs2)cc1	5174647	NSUMDQGUSUBPMM-NTEUORMPSA-N	295.411	4.151	50	40	CIGB	
Cn1cccc1/C=C(/C#N)c1ccc(C(F)(F)F)cc1	207302853	ZOINUDXWQFMYPZ-XFXZXTDPSA-N	276.261	4.108	50	40	CIGB	
CCOc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1OC	409391120	HJCIPOLZBGOYRJ-DHDCSXOGSA-N	297.329	4.297	50	40	CIGB	
O=[N+]([O-])c1c(Cl)cc(Cl)cc1C(Cl)Cl	4266549	KIIMNNUWFICWKB-UHFFFAOYSA-N	274.918	4.378	50	40	CIGB	biogenic
N#C/C(=C/c1cccnc1)c1nc(-c2ccccc2)cs1	4472570	NTIBSVBATHKABF-DHDCSXOGSA-N	289.363	4.269	50	40	CIGB	
Cc1ccc(/C=C(/C#N)c2nc3ccc(F)cc3[nH]2)s1	408568524	KGJLWAVAHWUHHF-POHAHGRESA-N	283.331	4.136	50	40	CIGB	
Cc1ccccc1/C=C(\C#N)C(=O)c1sccc1C	44028448	KNOJUHRPDYZQQM-NTEUORMPSA-N	267.353	4.155	50	40	CIGB	
Cc1oc(-c2ccccc2Br)nc1CCl	199553047	AJHNGSWJLXGOQE-UHFFFAOYSA-N	286.556	4.151	50	40	CIGB	
C#CCOc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1	2848263	ZITHTXBJZUCHNT-FOWTUZBSSA-N	293.753	4.416	50	40	CIGB	
Cc1ccsc1/C=C(C#N)\C(O)=N\[C@H]1CCCC[C@H]1C	82063096	WRISDJKAAQUUOV-SYKXKWPBSA-N	288.416	4.499	50	40	CIGB	
CCCCc1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1	20132037	ZQNYYVXGIKVVSV-SECBINFHSA-N	296.823	4.205	50	40	CIGB	
O=C(Cl)/C=C/c1cccc(OCc2ccc(F)cc2)c1	218725584	KRECCZJBFAUZQF-RMKNXTFCSA-N	290.721	4.183	50	40	CIGB	
CC(C)(C)c1ccc(C(=O)NN=C2CCCCC2)cc1	512570	QJSPLFHOQAIMDM-UHFFFAOYSA-N	272.392	4.034	50	40	CIGB	
Cc1ccc(C(=O)CCCCCBr)cc1	143681718	IPKFISBDPLHZCI-UHFFFAOYSA-N	269.182	4.133	50	40	CIGB	
BrCc1ccc(Cc2cccs2)cc1	40460490	HYXPFBKVWGXSAZ-UHFFFAOYSA-N	267.191	4.234	50	40	CIGB	
O=C(Cl)c1ccc(OCc2ccccc2)c(Cl)c1	83184473	JOWOEBKPZQNWMO-UHFFFAOYSA-N	281.138	4.298	50	40	CIGB	
ClC1=C[C@@H]2C[C@@H]([C@H]1Cl)[C@@H]1C[C@@H]3[C@@H]([C@@H]21)C3(Cl)Cl	100681665	YBIOOWRLJAZNJQ-FNJLBPLZSA-N	298.040	4.422	50	40	CIGB	
O=C(CCCCBr)c1ccc(Cl)cc1	149990351	HKPRJCWMFLRGOQ-UHFFFAOYSA-N	275.573	4.088	50	40	CIGB	
N#C/C(=C/c1ccc(C#N)cc1)c1cccc(Cl)c1	408599201	PWEINGOMEUZPQU-NVNXTCNLSA-N	264.715	4.276	50	40	CIGB	
N#C/C(=C\c1cccc(F)c1)c1ccc(C(F)(F)F)cn1	12752823	SDDABEGUNONZRR-IZZDOVSWSA-N	292.235	4.304	50	40	CIGB	
c1ccc(CCP(c2ccccc2)c2ccccc2)cc1	137306106	NNLYMENHIVUOLT-UHFFFAOYSA-N	290.346	4.362	50	40	CIGB	
CC(C)(C)[Si](C)(C)OCc1ccc(C=O)cc1	196046471	KUTMKNOUAVFJEA-UHFFFAOYSA-N	250.414	4.021	50	40	CIGB	
O=C(CCCCCl)c1ccc(OC(F)(F)F)c(F)c1	575360977	XIVKKVROXWOTBF-UHFFFAOYSA-N	298.663	4.316	50	40	CIGB	
CCOc1cccc(/C=C(/C#N)c2cccc(C#N)c2)c1	6223514	QCTLJCMLUZXXSL-MFOYZWKCSA-N	274.323	4.021	50	40	CIGB	
N#C/C(=C1\CCCCCN1)c1nc(-c2ccccc2)cs1	23702785	MJAABQLVWRHXEE-PFONDFGASA-N	295.411	4.208	50	40	CIGB	
CS/C(Nc1ccc(F)cc1)=C(/C#N)c1ccccc1	67172688	NTAPCXJRSHVSSE-NXVVXOECSA-N	284.359	4.493	50	40	CIGB	
FC(F)c1ccc(Br)cc1CBr	238694497	FCYOOVRCJNZMPE-UHFFFAOYSA-N	299.940	4.282	50	40	CIGB	
N#C/C(=C/c1c[nH]c2ccccc12)c1cccc([N+](=O)[O-])c1	6345094	KAEDGZXIDZEOKK-JYRVWZFOSA-N	289.294	4.140	50	40	CIGB	
CC(C)c1ccc(N(CC(C)(C)C)C(=O)CCl)cc1	199756526	GXKFDCVVNPFPPR-UHFFFAOYSA-N	281.827	4.428	50	40	CIGB	
O=C(N/N=C/C1CCCCC1)c1ccc(Cl)c(Cl)c1	69708	SCGOBZZUVPQYQM-RQZCQDPDSA-N	299.201	4.289	50	40	CIGB	
O=C(Cl)c1ccc2nc(-c3ccccc3F)sc2c1	73740344	UGUSCUVJMUENBV-UHFFFAOYSA-N	291.734	4.481	50	40	CIGB	
CC[C@H](Cl)C(=O)c1ccc2cc(OC)ccc2c1	90413047	CXQNZDGRJHYFMO-AWEZNQCLSA-N	262.736	4.049	50	40	CIGB	
CCc1ccccc1NC(=O)c1ccc(CCl)cc1	37342817	UUXJTJGEQABVEI-UHFFFAOYSA-N	273.763	4.240	50	40	CIGB	
Cc1nn(Cc2c(F)cccc2Cl)c(C)c1N=C=S	2536595	POFGQCHADGJBIS-UHFFFAOYSA-N	295.770	4.075	50	40	CIGB	
CCCC/C(C)=N/NC(=O)c1cc2c(s1)CC[C@H](C)C2	8526080	YWGBUVCDRIWFQX-GBTTUNCCSA-N	292.448	4.169	50	40	CIGB	
O=C(Cl)c1ccccc1-c1ccccc1C(=O)Cl	59245649	UJWRDCOHQICLFL-UHFFFAOYSA-N	279.122	4.112	50	40	CIGB	
CCN1c2ccc(C=C(C#N)C#N)cc2C(C)=CC1(C)C	113818990	WJPQFFJIHMQEJS-UHFFFAOYSA-N	277.371	4.139	50	40	CIGB	
CC(C)(C)c1ccc(C(=O)Oc2ccc([N+](=O)[O-])cc2)cc1	362018	SBXWGOOINQWHGV-UHFFFAOYSA-N	299.326	4.112	50	40	CIGB	
Cc1ccc(/C=C(/C#N)c2nc3cc(C)ccc3[nH]2)cc1	33398967	LMHQSAZLTVLUOO-GDNBJRDFSA-N	273.339	4.244	50	40	CIGB	
Cc1ccc(/C=C(/C#N)c2nc3ccc(F)cc3[nH]2)cc1	408567630	PAHZPIMVTLAPQQ-JYRVWZFOSA-N	277.302	4.075	50	40	CIGB	
CC(C)Cc1ccc(C(=O)CCCCCl)cc1	575357474	MRUVGZGGCICZJY-UHFFFAOYSA-N	252.785	4.477	50	40	CIGB	
O=[N+]([O-])c1ccc(S[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2Cl)cc1	4785892	ZGDCSEUAGPTHBJ-FIDNZITISA-N	283.780	4.093	50	40	CIGB	
Cc1cc(-c2ccccc2)n(-c2ccc(C(=O)Cl)cc2)n1	72242850	AQODUBJMHWRRDJ-UHFFFAOYSA-N	296.757	4.227	50	40	CIGB	
CCOc1ccc(/C=C(/C#N)c2cccc(C#N)c2)cc1	408566466	GRFXIFRYUHREMB-YVLHZVERSA-N	274.323	4.021	50	40	CIGB	
N#C/C(=C/c1ccccc1)c1nc(-c2ccncc2)cs1	58200829	GBMNALXWRBOQEG-GDNBJRDFSA-N	289.363	4.269	50	40	CIGB	
O=C(CCl)c1ccc2c(c1)Nc1ccccc1S2	1555304	YERQIOHZAIKQJU-UHFFFAOYSA-N	275.760	4.316	50	40	CIGB	
CC(C)CCO[C@@H](CBr)c1ccccc1	2046505	RJJPOBGASDVUCK-ZDUSSCGKSA-N	271.198	4.185	50	40	CIGB	
C[Si](C)(OC[C@@H]1CC=CCC1)OC[C@H]1CC=CCC1	255189548	QOGJMARMEUJDNF-IYBDPMFKSA-N	280.484	4.434	50	40	CIGB	
C/C(=N\NC(=O)c1ccccc1)c1ccc(C(C)(C)C)cc1	5222745	JWWIHZKBQJJLGT-XSFVSMFZSA-N	294.398	4.138	50	40	CIGB	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2s1	7988650	JMGCMZNZOVRHSR-UHFFFAOYSA-N	299.307	4.029	50	40	CIGB	
Cc1cc(C)c(/C=C(\C#N)C(=O)C(C)(C)C)c(C)c1	20344349	RYGXIILOGUAJNJ-NTEUORMPSA-N	255.361	4.134	50	40	CIGB	
Cn1cc(/C=C(/C#N)c2ccccc2F)c2ccccc21	33850040	OHPPPXRFDXZPEA-RAXLEYEMSA-N	276.314	4.382	50	40	CIGB	
FC(F)(F)c1ccc(CBr)c(Cl)c1	91251927	AIZUUFYFLNVTQX-UHFFFAOYSA-N	273.479	4.254	50	40	CIGB	
ClCCN(CCCl)c1ccc2ccccc2c1	1123	XCDXSSFOJZZGQC-UHFFFAOYSA-N	268.187	4.124	50	40	CIGB	biogenic,in-man
Cn1cccc1/C=C(\C#N)c1ccc(Cl)cc1Cl	12468823	QZJOHNKQLZGIEH-JXMROGBWSA-N	277.154	4.396	50	40	CIGB	
Cc1cc(C)cc(NC(=O)/C(C#N)=C\c2sccc2C)c1	408993475	DGSIVDOUIRVTOK-ZROIWOOFSA-N	296.395	4.219	50	40	CIGB	
N#C/C(=C/c1ccccc1Cl)C(=O)c1ccccc1	17197876	OOFWLLJVEWJZKX-UVTDQMKNSA-N	267.715	4.130	50	40	CIGB	
O=C(CCCCl)c1ccc(OC(F)(F)C(F)F)cc1	575360864	KBVKKQDLDMLFGJ-UHFFFAOYSA-N	298.663	4.125	50	40	CIGB	
O=C(CCCCl)c1cc(Cl)cc(F)c1Cl	308835798	WJOSHVYIKDNNKM-UHFFFAOYSA-N	269.530	4.334	50	40	CIGB	
CC(C)(O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1	1857794300	ZDPRPNDNPZPHJI-UHFFFAOYSA-N	266.457	4.298	50	40	CIGB	
N#C/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1	6225537	FVZPFOBCSVJNFM-OWOJBTEDSA-N	269.731	4.456	50	40	CIGB	
COC1CCC(/C=C(\C#N)C2CCC(C)CC2)CC1	16911489	XLWSXURFPVYXSI-LFIBNONCSA-N	261.409	4.468	50	40	CIGB	
O=C(CBr)c1ccccc1Oc1ccccc1	12370407	UWRDQDVDGPRCKR-UHFFFAOYSA-N	291.144	4.057	50	40	CIGB	
CC(C)(C#Cc1ccc(Cl)cc1)O[Si](C)(C)C	575180616	IYJNSKGVOGOVJK-UHFFFAOYSA-N	266.844	4.322	50	40	CIGB	
CC(C)/C(C=O)=C(/NC1CCCCC1)c1ccccc1	100715148	FQTWCIMMPOHKGL-ISLYRVAYSA-N	271.404	4.175	50	40	CIGB	
NC(=O)c1cc(Cl)cc(S(F)(F)(F)(F)F)c1	97950047	SCYISRHUJQHNFD-UHFFFAOYSA-N	281.633	4.096	50	40	CIGB	
Cc1cccc(C#CC(C)(C)O[Si](C)(C)C)c1C	575180633	OTUNOHNLYBXWSL-UHFFFAOYSA-N	260.453	4.285	50	40	CIGB	
CCc1ccc(N(C(C)=O)c2nc(CCl)cs2)cc1	4200341	BFIJWLYHPPGJQW-UHFFFAOYSA-N	294.807	4.129	50	40	CIGB	
C[C@@H](Cl)C(=O)n1c2ccccc2c2ccccc21	2400877	FLTJVSXNIACUCW-SNVBAGLBSA-N	257.720	4.062	50	40	CIGB	
C[C@H]1CCc2nc(/C(C#N)=C\c3ccccc3)sc2C1	5676427	QUJOUODEMJMBCM-GVIGZQTCSA-N	280.396	4.332	50	40	CIGB	
CCC/C(=N\NC(=O)Nc1ccccc1)c1ccccc1	12403673	PCLOJKKDFIMTCM-KNTRCKAVSA-N	281.359	4.013	50	40	CIGB	
Cc1ccc(N/C=C(\C#N)c2nc3ccccc3o2)c(C)c1	3021285	VCLNAZZRVPONEG-SDNWHVSQSA-N	289.338	4.421	50	40	CIGB	
CC(C)C(=O)/C(C#N)=C/c1ccc(-c2ccc(F)cc2)o1	44027122	QXSIDKGOVMBMNQ-UKTHLTGXSA-N	283.302	4.218	50	40	CIGB	
C/C(=N\NC(=O)c1ccc(C(C)(C)C)cc1)C(C)(C)C	408780049	QYYGVTLFJYEYIG-LDADJPATSA-N	274.408	4.136	50	40	CIGB	
CC[C@H](Cl)C(=O)c1ccc(F)cc1C(F)(F)F	575360919	LVQUDNWRDQGHCU-VIFPVBQESA-N	268.637	4.045	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)[C@@H](C)Cl)c2cc(C)c(C)cc21	536554	UVJYGVJNMWEGTF-CYBMUJFWSA-N	291.822	4.459	50	40	CIGB	
COc1ccc(/C(C#N)=C/c2ccccc2Cl)cc1	138342958	LDMZMJYCGLEOTH-GXDHUFHOSA-N	269.731	4.413	50	40	CIGB	
N#CC(C#N)=C1c2ccccc2Sc2ccccc21	1595941	XDQPCEIUOGNUHS-UHFFFAOYSA-N	260.321	4.000	50	40	CIGB	
COc1ccc(/C=C(\C#N)c2nc3ccccc3s2)cc1	4247265	APOSHAYDQCAPKA-JLHYYAGUSA-N	292.363	4.369	50	40	CIGB	
O=C(N/N=C/C1CCCCC1)c1cccc2ccccc12	5704979	OKNRCECTUJIPFW-CPNJWEJPSA-N	280.371	4.136	50	40	CIGB	
C[C@H](Cl)c1cccc(NC(=O)c2ccccc2)c1	36378390	ATEMNULTFOKGAG-NSHDSACASA-N	259.736	4.239	50	40	CIGB	
C#CCOc1cccc(/C=C(/C#N)c2cccc(Cl)c2)c1	408599538	VXNUSNHXETWSQM-YBEGLDIGSA-N	293.753	4.416	50	40	CIGB	
O=[N+]([O-])c1ccc(S[C@H]2[C@@H](Cl)[C@H]3CC[C@@H]2C3)cc1	35898238	ZGDCSEUAGPTHBJ-GAQJKIJGSA-N	283.780	4.093	50	40	CIGB	
C#CCn1cc(/C=C(/C#N)c2ccccc2)c2ccccc21	409366762	YATDFQOZXNNRCG-LGMDPLHJSA-N	282.346	4.339	50	40	CIGB	
CC(C)(C)C(=O)/C(C#N)=C/c1ccc(OC(F)(F)F)cc1	2582123	RYBZOYFUKHPZHD-DHZHZOJOSA-N	297.276	4.107	50	40	CIGB	
CCc1ccccc1NC(=O)[C@@H](Cl)c1ccccc1	5674488	QXVKZHCHYSADQK-HNNXBMFYSA-N	273.763	4.168	50	40	CIGB	
O=[P@@](Cl)(CCl)NC12CC3CC(CC(C3)C1)C2	104144937	VCZOLOBFESPCRZ-MTVODSGPSA-N	282.151	4.173	50	40	CIGB	
Cc1ccc(-c2sc(C(=O)Cl)cc2C)cc1	238855069	QIARDFHEKMUSST-UHFFFAOYSA-N	250.750	4.411	50	40	CIGB	
Cc1ccc(C(=O)CCCCCBr)cc1F	382682733	CDRRRDSXBFSTMX-UHFFFAOYSA-N	287.172	4.272	50	40	CIGB	
C[Si](C)(C)O[C@H](c1ccccc1)C(F)(F)n1ccnc1	223063639	FFBQLDBFDFDCLW-CYBMUJFWSA-N	296.393	4.025	50	40	CIGB	
CCc1ccc([C@H](Br)C2CCC2)cc1	71098748	RBAAVMISXADCEC-CYBMUJFWSA-N	253.183	4.485	50	40	CIGB	
Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)[C@@H](C)Cl	539233	DBWNONUELHMABD-NWDGAFQWSA-N	279.811	4.241	50	40	CIGB	
O=C(Cl)C1=C(c2ccccc2)[C@@H]1c1ccccc1	2032054	FUOJKGRSPANJJC-ZDUSSCGKSA-N	254.716	4.003	50	40	CIGB	
CC(C)(C)[Si](C)(C)OC/C=C\[C@@H](O)c1ccccc1	195848601	BFRBLVJLCWQHFM-HMVFGEFZSA-N	278.468	4.298	50	40	CIGB	
N#C/C(=C\c1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-]	1715093	KXNKOMTWVFRDCO-FMIVXFBMSA-N	284.702	4.312	50	40	CIGB	
N#C/C(=C\C=C\c1cccc([N+](=O)[O-])c1)c1ccccc1	1749332	DRKCFBFHWIACPZ-XLVDTEJUSA-N	276.295	4.215	50	40	CIGB	
Clc1cc(CBr)cc2ccccc12	91301962	IATLQBVTUYTBDI-UHFFFAOYSA-N	255.542	4.388	50	40	CIGB	
O=C(CCCCl)c1cccc(OCc2ccccc2)c1	382696282	KYXCROHJAJOTJV-UHFFFAOYSA-N	288.774	4.467	50	40	CIGB	
N#C/C(=C\c1ccc(F)cc1)c1nc2ccccc2o1	5025381	BYEXYOUQNDANBF-FMIVXFBMSA-N	264.259	4.031	50	40	CIGB	
Cc1ccc(N/C=C(\C#N)c2cccs2)cc1C	100102381	XBPBZYZKPPPSCN-JLHYYAGUSA-N	254.358	4.342	50	40	CIGB	
O=C(c1ccc(F)cc1F)[C@@H](Cl)c1ccccc1	126962891	MGFREQWZWGETPE-ZDUSSCGKSA-N	266.674	4.128	50	40	CIGB	
Clc1cc(CBr)ccc1CBr	97947777	CTDJSAVBMQZVPR-UHFFFAOYSA-N	298.405	4.130	50	40	CIGB	
Cc1ccccc1/C=C(/C#N)C(=O)Nc1c(C)cccc1C	59133102	NSQARXRWSVZSNT-BOPFTXTBSA-N	290.366	4.158	50	40	CIGB	
CCOP(=O)(OCC)/C(C#N)=C\c1cccc(Cl)c1	8653297	CTMGECAVQFNBMJ-LCYFTJDESA-N	299.694	4.471	50	40	CIGB	
Cc1cc(C)c(C)c(C(=O)C(C)(C)CCl)c1C	575359081	RKOHLTAOWYRPCJ-UHFFFAOYSA-N	252.785	4.368	50	40	CIGB	
O=C(CCCCl)c1cc(F)cc(C(F)(F)F)c1	575360384	CLFYPCLLAXPUGT-UHFFFAOYSA-N	268.637	4.046	50	40	CIGB	
ClC[C@@H]1C[C@]2(Cl)C[C@]1(Cl)C(Cl)=C2Cl	104326993	LWNVUYSWBCUYQZ-ZQASAOEGSA-N	280.409	4.293	50	40	CIGB	
COc1ccc(C)cc1C(=O)[C@H](Cl)c1ccccc1	127063527	CZFQWCXMMBDJGC-OAHLLOKOSA-N	274.747	4.166	50	40	CIGB	
Cc1ccc(COc2ccc(/C=C/C(=O)Cl)cc2)cc1	62715046	FSEKMYNGEDCLHM-DHZHZOJOSA-N	286.758	4.353	50	40	CIGB	
CC(=O)c1ccc(/C(C#N)=C/c2cc(F)ccc2F)s1	1403220	HMVKCISVOJHYNS-IZZDOVSWSA-N	289.306	4.293	50	40	CIGB	
CCCn1c([C@H](C)Cl)nc2cccc(Cl)c21	37412819	WAHARTGWFMGLOB-QMMMGPOBSA-N	257.164	4.400	50	40	CIGB	
CC(=O)[C@H]1CCC[C@@]23C[C@H](C[C@H]12)C(C)(C)[C@@H]3Br	104134187	AMHKEQXMSHJZFQ-IHWVXMPCSA-N	299.252	4.191	50	40	CIGB	
Cn1cccc1/C=C(/C#N)c1ccc(Cl)cc1Cl	4568986	QZJOHNKQLZGIEH-YFHOEESVSA-N	277.154	4.396	50	40	CIGB	
CCCCCCCC(=O)N/N=C(/C)c1ccc(CC)cc1	8426957	ZQMAEWGWBAWFHR-CYVLTUHYSA-N	288.435	4.450	50	40	CIGB	
Cc1ccc(/C=C(\C#N)C(=O)c2c[nH]c3ccccc23)s1	16441516	UQHNXAGJAJGCDL-XYOKQWHBSA-N	292.363	4.328	50	40	CIGB	
Cc1ccc(S(F)(F)(F)(F)F)cc1C(=O)O	97949983	HSIPIUUYFOAFKK-UHFFFAOYSA-N	262.199	4.351	50	40	CIGB	
CC1CCC(C(=O)[C@H](Cl)Cc2ccccc2)CC1	1580686	BSCPRSPMBXBZLP-PESDSKBTSA-N	264.796	4.232	50	40	CIGB	
N#CC(C#N)=Cc1ccc(OCc2ccccc2Cl)cc1	6222393	DDUPLTIADWWVMI-UHFFFAOYSA-N	294.741	4.350	50	40	CIGB	
CC(C)n1c(CCCCl)nc2cc(Cl)ccc21	37440892	OYRDBPGKYWDXIT-UHFFFAOYSA-N	271.191	4.442	50	40	CIGB	
CC(C)C(=O)/C(C#N)=C/c1ccc(Cl)cc1Cl	44027315	QPDHBNNUCHHRAB-BJMVGYQFSA-N	268.143	4.125	50	40	CIGB	
CCOc1cc(/C=C(/C#N)c2cccc(F)c2)ccc1OC	409390786	GXATZOXMLLYZJO-DHDCSXOGSA-N	297.329	4.297	50	40	CIGB	
CCC(/C=C/c1ccc(C)cc1)=N\NC(=O)c1ccccc1	16952082	WTTKSUOJGCQOLI-JXMHIPCNSA-N	292.382	4.204	50	40	CIGB	
CC[C@H](C)c1ccc2nc(NC(=O)[C@@H](C)Cl)sc2c1	20132052	QAOYDKQCIXCSML-DTWKUNHWSA-N	296.823	4.376	50	40	CIGB	
C=CCc1cc(/C=C(\C#N)c2ccccc2)cc(OC)c1O	409067051	NOXBPVFZOQLYFA-GZTJUZNOSA-N	291.350	4.193	50	40	CIGB	
CCc1ccccc1C#CC(C)(C)O[Si](C)(C)C	575180630	NDGIIVZVWQDNHI-UHFFFAOYSA-N	260.453	4.231	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)[C@@H](C)Cl)c2cc(Cl)ccc21	223823788	TVPGWDFNRNMVGW-SNVBAGLBSA-N	298.213	4.496	50	40	CIGB	
N#C/C(=C/c1cccc(Cl)c1)c1ccc(C(=O)O)cc1	408543285	QABGCQXZUVUKOF-ZSOIEALJSA-N	283.714	4.102	50	40	CIGB	
C/C(=N\NC(=O)c1cccc2ccccc12)c1cccs1	5382002	SYVWVMKNSUTQAU-LDADJPATSA-N	294.379	4.055	50	40	CIGB	
N#C/C(=C\[C@@H]1CCCC[C@H]1Cl)C1CCC([N+](=O)[O-])CC1	38180681	QQBNYXCYVQBZJE-PFUXCTSDSA-N	296.798	4.069	50	40	CIGB	
N#C/C=C/c1cccc(OCc2ccccc2Cl)c1	76562581	AIJYRGJGVQAKFO-GQCTYLIASA-N	269.731	4.456	50	40	CIGB	
CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C[C@H]2CCCC[C@@H]12	195355491	KYPONAADTFFCCW-BZPMIXESSA-N	268.473	4.156	50	40	CIGB	
ClCn1cnc(-c2ccc(Cl)cc2Cl)c1	199738357	NVBCPXHKLXQLFY-UHFFFAOYSA-N	261.539	4.053	50	40	CIGB	
COc1ccc2cc(Br)ccc2c1CCl	164134	BWIOURVJVDKDOC-UHFFFAOYSA-N	285.568	4.350	50	40	CIGB	
Cc1ccsc1/C=C(\C#N)c1nc(-c2cccs2)no1	8079916	URLYXCYIKTVQRE-JXMROGBWSA-N	299.380	4.232	50	40	CIGB	
O=C(CCCCCBr)c1ccc(Cl)cc1	34461583	ACYXJCNPVZLJED-UHFFFAOYSA-N	289.600	4.478	50	40	CIGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)c1ccccc1F	34909583	PCBSBFMCKPOSTN-XFFZJAGNSA-N	273.694	4.249	50	40	CIGB	
COc1ccc(C(=O)CCCCCBr)c(C)c1	575358492	NLRBLUVLNMCIHX-UHFFFAOYSA-N	299.208	4.142	50	40	CIGB	
Cc1ccc(/C=C(\C#N)C(=O)c2c(C)[nH]c3ccccc23)o1	12528910	ZHJOXIMLMKXRCH-UKTHLTGXSA-N	290.322	4.168	50	40	CIGB	
C[C@@H]1CCC/C(=N/NC(=O)c2ccc(Cl)cc2Cl)C1	5527959	RFGKKNUOIUWWBY-IYKHAPDZSA-N	299.201	4.289	50	40	CIGB	
C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)c2cccc(C)c2)C1	30765796	HTZWHEJOSBWDDW-DXQAYGFFSA-N	282.387	4.013	50	40	CIGB	
O=C(CCCCCBr)c1ccc(F)c(F)c1	144910123	BSAYGTBMYBZPRS-UHFFFAOYSA-N	291.135	4.103	50	40	CIGB	
Cc1cc(C)c(NC(=O)/C(C#N)=C\c2cccs2)c(C)c1	5543449	IZBLVTDMDQKCLY-ZROIWOOFSA-N	296.395	4.219	50	40	CIGB	
O=C(CCCl)Nc1ccccc1Oc1ccccc1	6241455	FZBTZXGKHKCEPC-UHFFFAOYSA-N	275.735	4.046	50	40	CIGB	
C[C@H](Cl)C(=O)Nc1ccc(C2CCCCC2)cc1	13997763	HNLLKEBKQBTBFK-NSHDSACASA-N	265.784	4.300	50	40	CIGB	
O=C(Cl)c1cc2cc(OCc3ccccc3)ccc2[nH]1	98213512	HVDNCXNIPCTCCH-UHFFFAOYSA-N	285.730	4.126	50	40	CIGB	
CCCCN(CCCC)c1ccc(/C=C/C=O)cc1	26894872	STAKZSAWJOSDML-BQYQJAHWSA-N	259.393	4.305	50	40	CIGB	
FC(F)(Br)[C@H](Br)c1ccccc1	83749449	BHSTYDOXFKKOHM-SSDOTTSWSA-N	299.940	4.110	50	40	CIGB	
COc1ccc2cc(C(=O)CCCCCl)ccc2c1	90500768	GYTVDELVEPOBEY-UHFFFAOYSA-N	276.763	4.440	50	40	CIGB	
Nc1ccc2cc(S(F)(F)(F)(F)F)ccc2n1	110749786	IHKAXJGMBQCHLP-UHFFFAOYSA-N	270.226	4.474	50	40	CIGB	
N#C/C(=C/c1ccc([N+](=O)[O-])o1)c1ccc2ccccc2c1	408547873	ALWOAIPJFJNCJH-GDNBJRDFSA-N	290.278	4.405	50	40	CIGB	
COc1c(F)cc(F)cc1C(=O)[C@H](Cl)c1ccccc1	575358182	MPIFOPBXINUKJK-CYBMUJFWSA-N	296.700	4.136	50	40	CIGB	
Cc1ccc([S@](=O)C[C@@H](Cl)c2ccccc2)cc1	5438786	IEMZKJYMYDVLIS-QAPCUYQASA-N	278.804	4.083	50	40	CIGB	
CCc1ccc(C(=O)CCCCCBr)cc1	144188064	DUIITILNURQDCQ-UHFFFAOYSA-N	283.209	4.387	50	40	CIGB	
C[C@H](Cl)C(=O)N1c2ccccc2CCc2ccccc21	236596	DFFNQNMWXYFKSF-LBPRGKRZSA-N	285.774	4.077	50	40	CIGB	
Cc1cc(N(CCCl)CCCl)c2ccccc2c1	1710747	XRVKEBMOZFBYHX-UHFFFAOYSA-N	282.214	4.432	50	40	CIGB	
O=C(Cl)N1c2ccccc2[C@@H]2O[C@H]2c2ccccc21	32221502	APUQYWUBOQEAJX-KBPBESRZSA-N	271.703	4.310	50	40	CIGB	in-vitro
Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C\c1ccccc1	82110266	XTQDOYHGOFGJCH-PTNGSMBKSA-N	286.334	4.266	50	40	CIGB	
C[C@@H]1CCC/C(=N/NC(=O)c2ccc(C(C)(C)C)cc2)C1	4113310	TUAKFMPZOMRWPK-KMJMQOOCSA-N	286.419	4.280	50	40	CIGB	
CCCn1c(CCCCl)nc2cc(C)c(C)cc21	225296456	OEZFUIQCCUPUBW-UHFFFAOYSA-N	264.800	4.235	50	40	CIGB	
CC(C)(CCl)C(=O)c1cccc(C(C)(C)C)c1	575357515	HTZLKUNHAJZFGQ-UHFFFAOYSA-N	252.785	4.432	50	40	CIGB	
Cc1ccc(C(=O)CCCCCBr)c(C)c1	39002533	SSQLXLLBKWEGQG-UHFFFAOYSA-N	283.209	4.441	50	40	CIGB	
O=C(Cl)c1cc2c(Br)cccc2s1	66324192	HVEBUAQFGDUWGP-UHFFFAOYSA-N	275.554	4.043	50	40	CIGB	
Cc1ccsc1/C=C(/C#N)c1nc(C2CC2)cs1	4853285	SJQVNCWDSMFJOQ-WDZFZDKYSA-N	272.398	4.455	50	40	CIGB	
COc1ccc2nc(/C(C#N)=C\c3ccc(C)s3)[nH]c2c1	409390526	DWMSMEPMMJWEQC-XFFZJAGNSA-N	295.367	4.006	50	40	CIGB	
BrC(Cc1ccccc1)Cc1ccccc1	3051286	WRDJEAGKAJGLNM-UHFFFAOYSA-N	275.189	4.235	50	40	CIGB	biogenic
CN(C)c1ccc(/C=C(/C#N)c2c(F)cccc2F)cc1	17159534	KTZXPDSHZONUIM-RAXLEYEMSA-N	284.309	4.095	50	40	CIGB	
O=C(c1cc(F)c(F)cc1F)[C@H](Cl)c1ccccc1	575362566	ZFYLOYITHLLJJZ-CYBMUJFWSA-N	284.664	4.267	50	40	CIGB	
CC(C)(C)OC(=O)n1cc(CCl)c2ccccc21	77285771	PIUMVUOIQYDWMK-UHFFFAOYSA-N	265.740	4.163	50	40	CIGB	in-vitro
CCOc1ccccc1/C=C(\C#N)c1nc2ccccc2o1	5428984	BHUZFXYGJJDXBZ-SDNWHVSQSA-N	290.322	4.291	50	40	CIGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2c(C)cccc2C)cc1	59133101	UZPUSZUATCIYMB-BOPFTXTBSA-N	290.366	4.158	50	40	CIGB	
CC(=O)N(c1ccc(C)c(C)c1)c1nc(CCl)cs1	2657874	UXJNYQJFMFFDLO-UHFFFAOYSA-N	294.807	4.183	50	40	CIGB	
O=CC1=C(c2ccc(Cl)cc2)CCC(CF)(CF)C1	116885495	ISKNQFJSTJBALD-UHFFFAOYSA-N	284.733	4.402	50	40	CIGB	
CC[C@H](Cl)C(=O)c1cccc(F)c1C(F)(F)F	575361251	VONMSVFPPZAABT-ZETCQYMHSA-N	268.637	4.045	50	40	CIGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)cc1	76569	CUMUFXDTQMLOHG-GZTJUZNOSA-N	290.366	4.158	50	40	CIGB	
BrCCOc1ccccc1-c1ccccc1	19519775	UQBMYWHWFZRRIL-UHFFFAOYSA-N	277.161	4.127	50	40	CIGB	
Cc1cc(C)cc(C#CC(C)(C)O[Si](C)(C)C)c1	575180681	MGZVESZZEVVBIC-UHFFFAOYSA-N	260.453	4.285	50	40	CIGB	
COc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1C	575358389	KIYFPNKEOCTFNA-HNNXBMFYSA-N	274.747	4.166	50	40	CIGB	
C[C@H](Cl)C(=O)n1c2ccccc2c2ccccc21	533864	FLTJVSXNIACUCW-JTQLQIEISA-N	257.720	4.062	50	40	CIGB	
Cn1cccc1/C=C(\C#N)c1nc(-c2cccs2)cs1	12428173	IXKFWJNFTKCSQK-DHZHZOJOSA-N	297.408	4.274	50	40	CIGB	
O=C(Cl)c1ccc2nc(-c3cccc(F)c3)sc2c1	73740398	PQNBBVRJGUSDNW-UHFFFAOYSA-N	291.734	4.481	50	40	CIGB	
Cc1ccc(-c2noc(/C(C#N)=C\c3cccs3)n2)cc1	96669715	ZMSVJTFRXSMQIR-LCYFTJDESA-N	293.351	4.171	50	40	CIGB	
FC(F)(F)[C@H](Br)CSCc1ccccc1	82863845	QIBCMLWYAPGOMP-SECBINFHSA-N	299.155	4.246	50	40	CIGB	
O=C(Cl)C1(c2ccc(Br)cc2)CCCC1	196641716	ICCYAGDGWUXUJY-UHFFFAOYSA-N	287.584	4.026	50	40	CIGB	
Cc1cccc(C(=O)CCCCBr)c1Cl	308843306	ZSOXJYBWODOPNQ-UHFFFAOYSA-N	289.600	4.396	50	40	CIGB	
COc1cc(C(=O)C(C)(C)CCl)c(Cl)cc1Cl	575361603	WNDAVHVZUWRCSA-UHFFFAOYSA-N	295.593	4.450	50	40	CIGB	
CCn1c(C)cc(/C=C(/C#N)c2nc3ccccc3[nH]2)c1C	4541060	CQCKVMKOGDVNHW-GDNBJRDFSA-N	290.370	4.065	50	40	CIGB	
N#C/C(=C1\C=C/C(=N/O)C(Cl)=C1)c1ccc(Cl)cc1	25663770	KASFVGQOBYGUEY-KHYUPNNASA-N	291.137	4.140	50	40	CIGB	
Fc1ccc(-c2cc(CCl)on2)c(C(F)(F)F)c1	66351906	QYUZNXRLTSPBAF-UHFFFAOYSA-N	279.620	4.238	50	40	CIGB	
CC[C@@H](C)Oc1cccc(-c2cnc(CCl)o2)c1	72220114	RHEYCVIIKKRMGJ-SNVBAGLBSA-N	265.740	4.258	50	40	CIGB	
C[C@@H](Cl)C(=O)N1c2ccc(F)cc2[C@H](C)CC1(C)C	223236510	VAIKDOOCMAQXED-NXEZZACHSA-N	283.774	4.072	50	40	CIGB	
Cc1nn(-c2cccc3ccccc23)c(C)c1C=C(C#N)C#N	409002171	YNDNGPPNRHZQAS-UHFFFAOYSA-N	298.349	4.073	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1cc(Cl)cc(F)c1Cl	308783743	WNOCGGCJPFEGGV-SSDOTTSWSA-N	269.530	4.333	50	40	CIGB	
O=C(c1ccc(F)c(F)c1)[C@@H](Cl)c1ccccc1	126964949	JIBFZFCUSNYQOW-ZDUSSCGKSA-N	266.674	4.128	50	40	CIGB	
CC[C@H](Cl)C(=O)c1cccc(C(F)(F)F)c1C	575359915	AAMSQRGTUSWOSU-JTQLQIEISA-N	264.674	4.214	50	40	CIGB	
CCCCCCN(C(=O)CCl)c1ccc(C)cc1	1818298	MTCHQJGJZOGSCW-UHFFFAOYSA-N	267.800	4.147	50	40	CIGB	
CCCCCCCC(=O)N/N=C/c1c(C)cc(C)cc1C	100937114	YOFKGMCOEWHVHQ-CPNJWEJPSA-N	288.435	4.422	50	40	CIGB	
C/C(Br)=C/CO[Si](C)(C)C(C)(C)C	211727687	UFRIDGHJAAFJSH-CLFYSBASSA-N	265.267	4.307	50	40	CIGB	
CC(C)(CCl)C(=O)c1ccc(F)c(C(F)(F)F)c1	575360903	LFOOORMNKHJGFD-UHFFFAOYSA-N	282.664	4.292	50	40	CIGB	
CCCCOc1ccc(N(CCCl)CCCl)cc1	1676390	FCMYHWFGMCDHDW-UHFFFAOYSA-N	290.234	4.150	50	40	CIGB	
CC(=O)[C@H](c1ccccc1)[C@@H](Cl)c1ccccc1	2669160	KVUCWHVYEDNYET-CVEARBPZSA-N	258.748	4.339	50	40	CIGB	
Cc1oc(-c2ccccc2C(F)(F)F)nc1CCl	90500486	ZPXLBFXHIBMFCU-UHFFFAOYSA-N	275.657	4.408	50	40	CIGB	
ClCc1csc(Cc2nc3ccccc3s2)n1	164980	UMGZWCFDKZTZMG-UHFFFAOYSA-N	280.805	4.082	50	40	CIGB	
C[C@H](C(=O)c1ccccc1)[C@H](Cl)c1ccccc1	1702216	KTWYBQWXUFSYQX-WFASDCNBSA-N	258.748	4.486	50	40	CIGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2cccc(Cl)c2)cc1	5751680	XQWHZSFFQHYWCW-ZROIWOOFSA-N	296.757	4.194	50	40	CIGB	
ClCc1cc(Cl)c(OCc2ccccc2)cn1	36532849	HKZQPUHZXRZWHR-UHFFFAOYSA-N	268.143	4.053	50	40	CIGB	
ClCCn1nccc1-c1ccc(Cl)c(Cl)c1	96527643	DTGIRKCUAMSCIO-UHFFFAOYSA-N	275.566	4.096	50	40	CIGB	
CCCCCCCCC(=O)N/N=C/CCc1ccccc1	97965565	RSEZQCXAPKXKBG-KNTRCKAVSA-N	288.435	4.472	50	40	CIGB	
O=C(c1ccc(OC(F)F)cc1)[C@H](Cl)c1ccccc1	211922809	CUODFQWVKPFFLW-CYBMUJFWSA-N	296.700	4.451	50	40	CIGB	
CCn1cccc1/C=C(/C#N)c1cccc(Cl)c1	408931836	QVJPFHWFTMBZMV-RAXLEYEMSA-N	256.736	4.226	50	40	CIGB	
Cc1ccc(NC(=O)C(C#N)=C2CCCCCC2)c(C)c1	130364	SAVRQRLIGWCDIO-UHFFFAOYSA-N	282.387	4.416	50	40	CIGB	
COc1ccc(C(=O)/C(C#N)=C\c2ccc(C)cc2C)cc1	72120192	HUYKLVVXJPQXDW-BOPFTXTBSA-N	291.350	4.102	50	40	CIGB	
CC(=O)c1ccc(/C(C#N)=C/c2ccccc2)s1	1403216	PWKXNPBXINMKID-UKTHLTGXSA-N	253.326	4.015	50	40	CIGB	aggregator
CC1CCC(=C(C#N)C(=O)Nc2ccc(Cl)cc2)CC1	4150911	TVGJCHKMLIOHQR-UHFFFAOYSA-N	288.778	4.309	50	40	CIGB	
CCCCN(CCCC)C(=O)c1ccc(CCl)cc1	37343260	CJRXIYYSYXNMOP-UHFFFAOYSA-N	281.827	4.468	50	40	CIGB	
C[C@@H](CBr)Oc1cccc2ccccc12	41379931	ZJPSGMZONZUEGH-JTQLQIEISA-N	265.150	4.002	50	40	CIGB	
CCCCCCCCCCCC(=O)O[C@H](CO)CCl	72399980	VMJJFRKQHWIEOL-AWEZNQCLSA-N	292.847	4.050	50	40	CIGB	in-vitro
N#C/C(=C1/C=C/C(=N\O)C(Cl)=C1)c1ccc(Cl)cc1	100223223	KASFVGQOBYGUEY-MNCUKKGWSA-N	291.137	4.140	50	40	CIGB	
Cc1cccc(/C=N/NC(=O)c2ccc(C(C)(C)C)cc2)c1	512510	SWLYQJHIVBYSHY-DEDYPNTBSA-N	294.398	4.056	50	40	CIGB	
ClCCOCCOc1ccc(C2CCCCC2)cc1	1641053	OPBDDAKBTNUWAH-UHFFFAOYSA-N	282.811	4.369	50	40	CIGB	
C[C@@H](Cl)C(=O)Nc1ccc(C2CCCCC2)cc1	13997760	HNLLKEBKQBTBFK-LLVKDONJSA-N	265.784	4.300	50	40	CIGB	
CCc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1	4159173	RQOJWPXJBIQXJO-RVDMUPIBSA-N	273.339	4.189	50	40	CIGB	
N#C/C(=C\C=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1	70379	QNCCJFFKMYHSBA-LHQXNBGVSA-N	276.295	4.215	50	40	CIGB	
CCOc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1	4345014	XWGPHUOOUSUICR-SDNWHVSQSA-N	289.338	4.026	50	40	CIGB	
CN(C)c1ccc(/C=C(/C#N)c2ccc(F)cc2F)cc1	17159527	QUGOJFMWGGORFY-LCYFTJDESA-N	284.309	4.095	50	40	CIGB	
N#C[C@H]1[C@H]2c3ccccc3[C@H](Cl)[C@H]1c1ccccc12	101138824	XFVZKLUNJLTVOB-YVSFHVDLSA-N	265.743	4.349	50	40	CIGB	
C=CCCCCCCC/C=N/NC(=O)Cc1ccccc1	4013903	FEUNJDSKOVDCNF-XDJHFCHBSA-N	286.419	4.248	50	40	CIGB	
O=C1CCC/C1=C1/SS/C(=C2/CCCC2=O)S1	5432748	HOXJDSXXNKJFDB-OXAWKVHCSA-N	284.427	4.044	50	40	CIGB	
CC1=CC(=C(C#N)C#N)C=C(C)N1c1ccc(Cl)cc1	5500582	UEUAYOWAEGHNQS-UHFFFAOYSA-N	281.746	4.311	50	40	CIGB	
N#C/C(=C/C=C\C1CCCCC1)C1CCC([N+](=O)[O-])CC1	17023126	FYMMURQHDUFGRZ-HASPRUBHSA-N	288.391	4.408	50	40	CIGB	
N#C/C(=C/C=C\c1ccccc1)c1cccc([N+](=O)[O-])c1	17040151	DFESUVNJTCYYGF-YYKVXWMGSA-N	276.295	4.215	50	40	CIGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2ccccc2C)c(C)c1	59475001	IIWRLYLGBUPLCD-BOPFTXTBSA-N	290.366	4.158	50	40	CIGB	
OOSSOCc1cccc2ccccc12	104253964	WYBKOURCNVLLJD-UHFFFAOYSA-N	254.332	4.057	50	40	CIGB	
CCOC(=O)N/N=C/c1c2ccccc2cc2ccccc12	223048	NASQYOGJMQCDLT-XDHOZWIPSA-N	292.338	4.073	50	40	CIGB	
CCCCN(CCCC)c1ccc(/C=C\C=O)cc1	16082681	STAKZSAWJOSDML-FPLPWBNLSA-N	259.393	4.305	50	40	CIGB	
ClCc1nc(-c2ccccc2Oc2ccccc2)no1	96032026	HENUBWCOZIFYOT-UHFFFAOYSA-N	286.718	4.268	50	40	CIGB	
Cc1ccc(/C=C(/C#N)c2nc(C3CC3)cs2)s1	20058082	XIEKEHHFSXLFBG-WDZFZDKYSA-N	272.398	4.455	50	40	CIGB	
N#C/C(=C\[C@@H]1CCCC[C@@H]1Cl)C1CCC([N+](=O)[O-])CC1	38180680	QQBNYXCYVQBZJE-PONAYKNJSA-N	296.798	4.069	50	40	CIGB	
FC(F)(F)c1ccc(CCCCBr)cc1	70791506	SIAVMDPTBAOZJK-UHFFFAOYSA-N	281.115	4.423	50	40	CIGB	
O=C(Cl)c1cn(Cc2ccc(F)cc2)c2ccccc12	218718322	BMXGPOLXTWHRQP-UHFFFAOYSA-N	287.721	4.208	50	40	CIGB	
O=C(CCl)Nc1ccccc1SCc1ccccc1	4206310	ROJUSYBYXCXHIF-UHFFFAOYSA-N	291.803	4.156	50	40	CIGB	
COc1ccc(S(F)(F)(F)(F)F)cc1CC#N	97949911	UYISHVGSSKNHCB-UHFFFAOYSA-N	273.226	4.419	50	40	CIGB	
O=C(O)/C=C/c1cccc(S(F)(F)(F)(F)F)c1	97949994	KMBHXZKXHIDSTE-SNAWJCMRSA-N	274.210	4.442	50	40	CIGB	
O=C(CCl)Nc1ccc(Oc2ccccc2)c(Cl)c1	48189	JUFBLRULUQDJRV-UHFFFAOYSA-N	296.153	4.310	50	40	CIGB	
C/C=C\CCCCCCCCC[C@@H]1CC(=O)OC1=O	104173821	GRUTYTBPYBTQQK-PYLYLYNFSA-N	266.381	4.163	50	40	CIGB	
N#CC(C#N)=Cc1cccn1-c1ccc2ccccc2c1	562099	GXHCFUQUOYDIEM-UHFFFAOYSA-N	269.307	4.061	50	40	CIGB	
N#CC(C#N)=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	2243117	AEDPFRYJYDRZDR-UHFFFAOYSA-N	290.166	4.155	50	40	CIGB	
N#C/C(=C\c1ccco1)c1nc(-c2ccco2)cs1	4291974	CCRNBAZSNRCJHF-JXMROGBWSA-N	268.297	4.060	50	40	CIGB	
CC(C)(C)C1CCC(=NNC(=O)c2ccc(F)cc2)CC1	5383598	GQWWKXTZJZIOHV-UHFFFAOYSA-N	290.382	4.148	50	40	CIGB	
Clc1ccc(SSN2CCCCC2)cc1	1568261	PXJQVGMNMWDIPI-UHFFFAOYSA-N	259.827	4.481	50	40	CIGB	
Cc1cc(C(=O)CCl)c(C)n1-c1cccc(Cl)c1	3399191	WEEAMWWSXMABLB-UHFFFAOYSA-N	282.170	4.169	50	40	CIGB	
N#C/C(=C/c1ccc(O)c(Cl)c1)c1cccc(F)c1	409393875	SUWYMDGEAFAJBF-SDQBBNPISA-N	273.694	4.249	50	40	CIGB	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)c2ccc(C)cc2)C1	356475	ZOEVVXCTJDPPRV-QBHGPPCGSA-N	282.387	4.013	50	40	CIGB	
N#C/C(=C/[C@@H]1CCCC[C@H]1Cl)C1CCC([N+](=O)[O-])CC1	5328170	QQBNYXCYVQBZJE-ZEPWIHGNSA-N	296.798	4.069	50	40	CIGB	
Cc1ccc(C(=O)CCCCCBr)c(F)c1	309193500	QINOOPKYGCXQKK-UHFFFAOYSA-N	287.172	4.272	50	40	CIGB	
Fc1c(C(F)(F)F)cc(Cl)c(CCl)c1F	2509675	ZTNUECWBCHSTHA-UHFFFAOYSA-N	265.008	4.376	50	40	CIGB	
Fc1ccc(COc2ccc(CCl)cc2)cc1	21508888	HWBDTYKIMZPAJV-UHFFFAOYSA-N	250.700	4.144	50	40	CIGB	
Cc1ccc(C#CC(C)(C)O[Si](C)(C)C)cc1F	575180717	MKVGWGZRLGEIEC-UHFFFAOYSA-N	264.416	4.116	50	40	CIGB	
CCc1cccc(C(=O)[C@H](Cl)c2ccccc2)c1	575359042	NLTYFBPWGAPEPK-OAHLLOKOSA-N	258.748	4.412	50	40	CIGB	
CC(C)Oc1ccccc1C(=O)CCCCBr	575359229	WLBMDFARWAQFMJ-UHFFFAOYSA-N	299.208	4.222	50	40	CIGB	
O=C(CCCCCl)c1ccc(F)cc1C(F)(F)F	575361382	ZLBWYLAWKJBVGF-UHFFFAOYSA-N	282.664	4.436	50	40	CIGB	
CCCCCCCC(=O)N/N=C/c1cccc(Cl)c1	3157859	JFROAMNNFXJSGX-SFQUDFHCSA-N	280.799	4.151	50	40	CIGB	
O=C(c1c(F)cccc1F)[C@@H](Cl)c1ccccc1	127003737	AWZUSJXWEYBOMD-ZDUSSCGKSA-N	266.674	4.128	50	40	CIGB	
N#C/C(=C/C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1	1749330	DFESUVNJTCYYGF-MMPACVFLSA-N	276.295	4.215	50	40	CIGB	
C/C=C/CCCCCCCCC[C@H]1CC(=O)OC1=O	104173831	GRUTYTBPYBTQQK-HSWBROFVSA-N	266.381	4.163	50	40	CIGB	
O=C1[C@@H](Cl)CCCCCCCCC[C@@H]1Cl	100740513	MEHFXKFLCAZPSE-QWRGUYRKSA-N	251.197	4.295	50	40	CIGB	
C/C(=N\NC(=O)C1CCCC1)c1ccc(Cl)c(Cl)c1	15933739	OYSOHBOJXJIKFF-RQZCQDPDSA-N	299.201	4.024	50	40	CIGB	
C=C(C)[C@H]1CC=C(C)/C(=N\NC(=O)c2ccc(C)cc2)C1	33307805	ZOEVVXCTJDPPRV-NCJSADBTSA-N	282.387	4.013	50	40	CIGB	
CC(=O)N(c1nc(CCl)cs1)c1ccc(C)cc1C	4200427	YPRZUCAOWXLDLE-UHFFFAOYSA-N	294.807	4.183	50	40	CIGB	
O=[S@@]1Nc2cc(/N=N\c3ccccc3)ccc2S1	104275176	JZBYPPNDBLEJSI-SWNWVQGVSA-N	275.358	4.198	50	40	CIGB	
ClCc1ccc2cc(Br)ccc2c1	95935119	HZTBIWQKKWRJIG-UHFFFAOYSA-N	255.542	4.341	50	40	CIGB	
Cc1cccc(C)c1NC(=O)[C@@H](Cl)CCCCCl	504773892	JHPMUNZBGKBWPW-LBPRGKRZSA-N	288.218	4.258	50	40	CIGB	in-vitro
O=C(/C=C/c1ccccc1)c1ccc(O)c(CCCl)c1	13017017	UMAHEFJYQHLGOP-SOFGYWHQSA-N	286.758	4.070	50	40	CIGB	
FC(F)(Br)[C@@H](Br)c1ccccc1	83749448	BHSTYDOXFKKOHM-ZETCQYMHSA-N	299.940	4.110	50	40	CIGB	
N#C/C(=C1/C=C/C(=N/O)C=C1Cl)c1ccc(Cl)cc1	67351071	GVZGHPIOYHQIQH-ISUOAGGPSA-N	291.137	4.140	50	40	CIGB	
FC(F)(F)c1cc(CBr)c2cc[nH]c2c1	1083813767	AXEVCVLXYGMHKV-UHFFFAOYSA-N	278.071	4.082	50	40	CIGB	
O=[N+]([O-])c1ccccc1SSc1ccccc1	158346	DTJAGTICEIDTLJ-UHFFFAOYSA-N	263.343	4.394	50	40	CIGB	
Cc1sc2nc(C(Cl)Cl)nc(Cl)c2c1C	4198004	UNSJQMFFXAPWFJ-UHFFFAOYSA-N	281.595	4.438	50	40	CIGB	
CCc1ccc(/C=C(\C#N)c2nc(C)cs2)cc1	6555748	BOUSTOFULNYFDN-RIYZIHGNSA-N	254.358	4.078	50	40	CIGB	
O=C(Nc1ccccc1-c1ccccc1)C(Cl)Cl	1606567	BTENVAQVDOLLTK-UHFFFAOYSA-N	280.154	4.096	50	40	CIGB	
O=C(Cl)c1ccc(-c2nc3ccccc3s2)cc1	19737447	JPCXZSYVPLLPBD-UHFFFAOYSA-N	273.744	4.342	50	40	CIGB	
O=C(CCCCCl)c1ccccc1OC(F)(F)F	43212733	NLOUBJYOYSEGBK-UHFFFAOYSA-N	280.673	4.177	50	40	CIGB	
Cc1ccc(-c2nc(CBr)c(C)s2)cc1	225964615	ABTBHWBLSWKHJC-UHFFFAOYSA-N	282.206	4.322	50	40	CIGB	
O=C(Nc1ccccc1)[C@@H](Cl)[C@H](Cl)c1ccccc1	1685438	AYWPPYCERLDJTK-KGLIPLIRSA-N	294.181	4.213	50	40	CIGB	
O=[N+]([O-])c1ccccc1S[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1Cl	5772164	VEZUZAWGGMQDML-FIDNZITISA-N	283.780	4.093	50	40	CIGB	
Cc1ccc2[nH]c(/C(C#N)=C\c3ccc(C)s3)nc2c1	12363449	ZMSIIDBSZBNPQR-WQLSENKSSA-N	279.368	4.305	50	40	CIGB	
CC(C)(C)C(=O)/C(C#N)=C\c1cc(Br)cs1	33466770	SLPHAYPMWJGPLB-YWEYNIOJSA-N	298.205	4.033	50	40	CIGB	
N#C/C(=C\c1ccc(N2CCCC2)cc1)c1ccccc1	563713	PLLRDYBDIDJXOC-NBVRZTHBSA-N	274.367	4.351	50	40	CIGB	
Cl[C@@H](CN1CCCCC1)[C@H](Cl)c1ccccc1	1842967	JAEXLMVYOWKEGY-UONOGXRCSA-N	272.219	4.060	50	40	CIGB	
N#C/C(=C/c1ccc(N2CCCC2)o1)c1ccc(F)cc1	59138361	RHAPEHDYWOOXNH-KAMYIIQDSA-N	282.318	4.083	50	40	CIGB	
N#C/C(=C/c1ccc(O)cc1)c1nc2ccccc2s1	4994385	PPQCPESDMTYAOT-XFXZXTDPSA-N	278.336	4.066	50	40	CIGB	
Cc1cc(C(=O)[C@H](Cl)c2ccccc2)ccc1F	127032013	XFQBRGPWRXGSEM-CQSZACIVSA-N	262.711	4.297	50	40	CIGB	
N#CCOc1ccccc1/C=C(/C#N)c1ccc(Cl)cc1	409362786	SDCILYHCCXQUBM-PTNGSMBKSA-N	294.741	4.307	50	40	CIGB	
CCCCc1ccc(C(=O)C(C)(C)CCl)cc1	575357508	HSVVTVLHEMKSIP-UHFFFAOYSA-N	252.785	4.477	50	40	CIGB	
CCCCCCCCCC(=O)N/N=C/c1ccc(C)o1	97965645	VDXQJBYCRJTAFY-GHRIWEEISA-N	278.396	4.179	50	40	CIGB	
Cc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(=O)[C@H](C)Cl	539235	DBWNONUELHMABD-RYUDHWBXSA-N	279.811	4.241	50	40	CIGB	
CC(C)(C)c1ccc(C(=O)N/N=C/[C@@H]2C[C@H]3CC[C@@H]2C3)cc1	4113248	JBLDEBBIOOAUSQ-CVFZQWPXSA-N	298.430	4.136	50	40	CIGB	
O=C(CCCC[C@H]1CCSS1)Nc1ccccc1O	25402145	LHPIOCMALFKWJH-NSHDSACASA-N	297.445	4.045	50	40	CIGB	
Fc1ccccc1-c1ccc(CBr)cc1	60055851	SAUALJYDYRRWPW-UHFFFAOYSA-N	265.125	4.388	50	40	CIGB	
C/C(=N\NC(=O)c1sc2ccccc2c1Cl)C(C)C	5230127	CEAXCHUQGPZZQG-CXUHLZMHSA-N	294.807	4.316	50	40	CIGB	
Cc1csc(/C(C#N)=C/c2cc(C)c(C)cc2C)n1	8207532	AYUZMYPUEDEOJI-VIZOYTHASA-N	268.385	4.441	50	40	CIGB	
CCCn1c([C@H](C)Cl)nc2cc(Cl)ccc21	36909964	PEZFBOKHCWNZTR-QMMMGPOBSA-N	257.164	4.400	50	40	CIGB	
C[C@H]1CCCC/C1=N/NC(=O)c1ccc(C(C)(C)C)cc1	101036585	DUXLYMHACCVBLE-LAVFMPCWSA-N	286.419	4.280	50	40	CIGB	
CC[C@H](Cl)C(=O)c1ccc(Br)c(Cl)c1	307208918	OTHCXNPXQCBMEE-QMMMGPOBSA-N	295.991	4.303	50	40	CIGB	
Cc1nc(-c2cccc(CBr)c2)cs1	4277291	XIUGTLOVQIQYNJ-UHFFFAOYSA-N	268.179	4.013	50	40	CIGB	
Cc1cccc(C)c1N/C=C(\C=O)c1nc2ccccc2o1	5334515	UPABQFDTDJIBHI-GXDHUFHOSA-N	292.338	4.097	50	40	CIGB	
CCCc1ccc(C(=O)CCCCBr)cc1	382708126	VNCRDYJUZWPERK-UHFFFAOYSA-N	283.209	4.387	50	40	CIGB	
COc1ccc(/C=C(/C#N)c2ccccc2F)c(OC)c1C	6418046	HCIXOQLBOFCEDG-UVTDQMKNSA-N	297.329	4.216	50	40	CIGB	
O=C1CCC/C1=C1/SS/C(=C2\CCCC2=O)S1	17106312	HOXJDSXXNKJFDB-NTLHZVPKSA-N	284.427	4.044	50	40	CIGB	
O=C(Cl)c1c(C(F)(F)F)ccc(Cl)c1Cl	34559760	BKKRXWXBNKHRLT-UHFFFAOYSA-N	277.456	4.391	50	40	CIGB	
O=P(O)(O)CCCCCCCCCCCCCl	39337612	ABAWVNSCVTUBPD-UHFFFAOYSA-N	284.764	4.304	50	40	CIGB	
COc1cc(F)c(C(=O)[C@H](Cl)c2ccccc2)cc1F	575361894	QMCDNQHKGWWXCA-CQSZACIVSA-N	296.700	4.136	50	40	CIGB	
CN(C)c1ccc(/C=C/C=C(/C#N)c2ccccc2)cc1	1642484	PZOBYPZHMFNXCV-WNQIWMROSA-N	274.367	4.373	50	40	CIGB	
CCCC[C@H](CCCCl)C(=O)Nc1ccccc1	2206413	ALJQGHFZZAHCTB-CYBMUJFWSA-N	267.800	4.451	50	40	CIGB	
CCCCCCCC(=O)NN=C1C2CC3CC(C2)CC1C3	8399558	RBRBEPGIDRKTDL-UHFFFAOYSA-N	290.451	4.275	50	40	CIGB	
CC(C)(CCl)C(=O)c1ccc(OC(F)(F)F)cc1	575359040	NIFRCXNDCHSQJD-UHFFFAOYSA-N	280.673	4.033	50	40	CIGB	
CCCCCC(=O)N/N=C(\C)c1ccc2ccccc2c1	4646678	STWBRHRVUBYHCZ-XMHGGMMESA-N	282.387	4.260	50	40	CIGB	
CC(C)[C@H]1CC[C@H](C)C/C1=N\NC(=O)Nc1ccccc1	5276186	CFZXRYKOACOKLV-FCWMDHMBSA-N	287.407	4.256	50	40	CIGB	
Cc1csc(/C(C#N)=C/c2ccccc2OC(F)F)n1	8079316	HSNNRSVZNUVERG-IZZDOVSWSA-N	292.310	4.117	50	40	CIGB	
CN1C=CC=C/C1=C(/C#N)c1nc(-c2ccccc2)cs1	101231439	NTKZDLUBHPTQEZ-JQIJEIRASA-N	291.379	4.060	50	40	CIGB	
N#CC(C(=O)Nc1ccc(Cl)cc1)=C1CCCCCC1	127320	QIWSCZGEAQSUHP-UHFFFAOYSA-N	288.778	4.453	50	40	CIGB	
C/C(=N\NC(=O)OC(C)(C)C)C12CC3CC(CC(C3)C1)C2	58629199	GTANDUINUCSMRJ-WOJGMQOQSA-N	292.423	4.103	50	40	CIGB	
O=C(CCCCCl)c1cccc(Br)c1	2567559	WDPHFDLGKUSZDJ-UHFFFAOYSA-N	275.573	4.041	50	40	CIGB	
Fc1cc(CCl)c2c(c1)CO[C@@H](c1ccccc1)O2	3284960	BBKOMRVUJRZUOI-OAHLLOKOSA-N	278.710	4.172	50	40	CIGB	
Cc1c(F)ccc(CBr)c1C(F)(F)F	98210424	FUUUTXMSUNEAOB-UHFFFAOYSA-N	271.051	4.048	50	40	CIGB	
N#C/C(=C\c1cc2c(cc1Cl)OCO2)c1ccccc1	409366631	XHWFNAALRXVJFJ-AWNIVKPZSA-N	283.714	4.133	50	40	CIGB	
N#C/C(=C/c1c[nH]c2ccccc12)c1ccc([N+](=O)[O-])cc1	437535	UGBODBXYSHGXHZ-LCYFTJDESA-N	289.294	4.140	50	40	CIGB	
CCc1ccccc1-n1c(C)cc(C=C(C#N)C#N)c1C	573890	SLEPZHPOOHAJKK-UHFFFAOYSA-N	275.355	4.087	50	40	CIGB	
COc1ccc(/C(C#N)=C/c2ccc(Cl)cc2)cc1OC	16227104	MJBUEZZSTQLBTQ-NTEUORMPSA-N	299.757	4.421	50	40	CIGB	
c1ccc(P(c2ccccc2)C2CCCC2)cc1	59447697	DXRFTDFNLITJMV-UHFFFAOYSA-N	254.313	4.062	50	40	CIGB	in-vitro
N#C/C(=C/c1nc(-c2ccccc2)cs1)c1ccccn1	58264188	UBOUKYGNYXTWEC-UVTDQMKNSA-N	289.363	4.269	50	40	CIGB	
CC(=O)O[C@H]1c2ccccc2[C@@H]2c3ccccc3[C@@H]1[C@@H]2Cl	104105252	OUFYNMFSTBQMMF-MLHJIOFPSA-N	298.769	4.141	50	40	CIGB	
ClC1=C[C@H]2C[C@@H]([C@H]1Cl)[C@@H]1C[C@@H]3[C@@H]([C@@H]21)C3(Cl)Cl	106920146	YBIOOWRLJAZNJQ-GHDQJYLKSA-N	298.040	4.422	50	40	CIGB	
CCOc1cccc(/C=C(\C#N)C(=O)c2ccc(F)cc2)c1	44026246	KNKIYPZRJUHTHG-XNTDXEJSSA-N	295.313	4.014	50	40	CIGB	
C=CCOc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409394332	YZIBBMGNJZBOMO-WJDWOHSUSA-N	279.314	4.455	50	40	CIGB	
Cc1ccc(C(=O)N/N=C2\C[C@@H](C)CC(C)(C)C2)c(C)c1	6046554	RLWRFLJUYPRIPI-PETKRDDUSA-N	286.419	4.235	50	40	CIGB	
O=C(Cl)c1cccc(-c2nc3ccccc3s2)c1	19737452	IRXWMHBOINRNQT-UHFFFAOYSA-N	273.744	4.342	50	40	CIGB	
N#C/C(=C1/C=C/C(=N\O)C(Cl)=C1Cl)c1ccccc1	104226195	KDHDVBPJWGLFSB-RJXLRZCOSA-N	291.137	4.053	50	40	CIGB	
C[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)Sc1ccccn1	195755430	DPLIDWJIORHLMI-LLVKDONJSA-N	297.496	4.111	50	40	CIGB	
O=C(c1c(F)cccc1F)[C@H](Cl)c1ccccc1	127003991	AWZUSJXWEYBOMD-CYBMUJFWSA-N	266.674	4.128	50	40	CIGB	
O=C(Cl)c1ccc(-c2ccccc2Cl)cc1	142205232	KBIQVSWNZOHRFT-UHFFFAOYSA-N	251.112	4.386	50	40	CIGB	
Cc1c(/C=C(\C#N)c2cccc(C#N)c2)c2ccccc2n1C	408566094	DHMWSQOTNDGUKE-GZTJUZNOSA-N	297.361	4.423	50	40	CIGB	
CCCCCCCCCCCOC(=O)CBr	1602765	ZKYYTXGLBLLRQL-UHFFFAOYSA-N	293.245	4.455	50	40	CIGB	
ClCCCc1nc2ccccc2n1Cc1ccccc1	144987557	OKIXVASWOUKVBX-UHFFFAOYSA-N	284.790	4.256	50	40	CIGB	
Cc1cc2nc(CCl)n(Cc3ccccc3)c2cc1C	225296403	PZEMCUNMADUSMC-UHFFFAOYSA-N	284.790	4.440	50	40	CIGB	
Cc1ccc(C(=O)CCCCBr)c(Cl)c1	308800640	KRCCXHFWCAPKFK-UHFFFAOYSA-N	289.600	4.396	50	40	CIGB	
Cc1cccc2[nH]cc(C(=O)/C(C#N)=C\c3ccsc3)c12	97152327	UBUMEIBFBYRVSZ-QPEQYQDCSA-N	292.363	4.328	50	40	CIGB	
O=C(Cl)N1c2ccccc2[C@H]2O[C@@H]2c2ccccc21	32221501	APUQYWUBOQEAJX-ZIAGYGMSSA-N	271.703	4.310	50	40	CIGB	in-vitro
Cc1cccc2[nH]cc(C(=O)/C(C#N)=C\c3ccccc3)c12	40139884	HPHCEAMZFHGNIB-GDNBJRDFSA-N	286.334	4.266	50	40	CIGB	
CC(=O)O[C@@H]1c2ccccc2[C@H]2c3ccccc3[C@@H]1[C@@H]2Cl	5049046	OUFYNMFSTBQMMF-BRSBDYLESA-N	298.769	4.141	50	40	CIGB	
N#C/C(=C\c1ccccc1)Sc1nc2ccccc2[nH]1	408598778	JPLSSKLNXLAMBB-JLHYYAGUSA-N	277.352	4.220	50	40	CIGB	
O=C(C[C@H](Cl)C(Cl)(Cl)Cl)c1ccccc1	2564934	DWILRNWJLNBKDV-VIFPVBQESA-N	285.985	4.237	50	40	CIGB	
ClCCNc1nc2ccccc2c2ccccc12	31716921	ZYTLXPSJVRXGJQ-UHFFFAOYSA-N	256.736	4.039	50	40	CIGB	
Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C\c1cccs1	33726338	GLWVZCMWNHLUSW-XFXZXTDPSA-N	292.363	4.328	50	40	CIGB	
CC(C)(C)[Si](C)(C)OCC1=C[C@H]1C(F)(F)F	170013376	UZDGEOLZVOSGIM-SECBINFHSA-N	252.352	4.127	50	40	CIGB	
N#C/C(=C\c1ccc(N2CCCC2)cc1)c1ccc(F)cc1	567369	LVLUBIKTTOATBZ-GHRIWEEISA-N	292.357	4.490	50	40	CIGB	
COc1cc(-c2ccccc2)c(OC)cc1CCl	1613639	RVXLAYZHEAUBJW-UHFFFAOYSA-N	262.736	4.110	50	40	CIGB	
N#C/C=C(/Nc1ccc(Br)cc1)c1ccccc1	3321692	CUUDTPYVFLMEDP-XNTDXEJSSA-N	299.171	4.426	50	40	CIGB	
COc1ccc(/C=C(/C#N)c2cccc(Cl)c2)cc1OC	142486251	NSBFEKHUGYWGCY-ZSOIEALJSA-N	299.757	4.421	50	40	CIGB	
CC(C)(C)[Si](C)(C)OC/C=C\[C@H](O)c1ccccc1	195848596	BFRBLVJLCWQHFM-LMRWQKIVSA-N	278.468	4.298	50	40	CIGB	
CCCC[C@H](O)/C=C\CO[Si](C)(C)C(C)(C)C	219787972	BAAYALJGOBQTCE-FUWURINLSA-N	258.478	4.116	50	40	CIGB	
ClCc1cc2c(Br)cccc2nc1Cl	685937503	ZZKYLLMSFFJFBV-UHFFFAOYSA-N	290.975	4.390	50	40	CIGB	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)CCc2ccccc2)C1	17778287	LYAKTZCHRSYYSC-DMEQXSTQSA-N	296.414	4.024	50	40	CIGB	
CCN(C(=O)c1ccc(CCl)cc1)c1ccccc1C	37342896	LPGXYJXWJDCOQQ-UHFFFAOYSA-N	287.790	4.401	50	40	CIGB	
CCc1ccc(/C=C(/C#N)c2ccccc2F)cc1	107567516	ZERZEVHRPMTHIC-PTNGSMBKSA-N	251.304	4.452	50	40	CIGB	
O=C(NN=C1CCCCC1)c1ccc(-c2ccccc2)cc1	112550	DKVAIHVEASSZJC-UHFFFAOYSA-N	292.382	4.404	50	40	CIGB	
Cc1nc2ccccc2c2c1C[C@H](C(Cl)Cl)S2	290721	VCZIXBQSKLUOEG-LLVKDONJSA-N	284.211	4.364	50	40	CIGB	
N#C/C(=C\c1ccc(Cl)cc1)C(=O)c1ccccc1	4829441	HPTGSTQTHHRAGY-GXDHUFHOSA-N	267.715	4.130	50	40	CIGB	
CCCCCCC(=O)N/N=C(\C)c1ccccc1Cl	5460336	ORWPVZOGYIGHAV-SFQUDFHCSA-N	280.799	4.151	50	40	CIGB	
O=C(c1ccc(F)cc1)[C@H](Br)c1ccccc1	21992297	DYTDDALWSRMTDA-CYBMUJFWSA-N	293.135	4.145	50	40	CIGB	
Cc1cc(C)c(C(=O)CCCCBr)c(C)c1	382733932	VYGIUIXXSXMEQJ-UHFFFAOYSA-N	283.209	4.360	50	40	CIGB	
C/C(=N\NC(=O)c1ccc(C)c(C)c1)c1ccc(C)cc1C	5538282	JJGLWICZMCUIKH-CAPFRKAQSA-N	294.398	4.074	50	40	CIGB	
BrCc1ccccc1COc1ccccc1	12370593	ZFUVUHSDHOZTIB-UHFFFAOYSA-N	277.161	4.161	50	40	CIGB	
N#C/C(=C/c1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1	33792894	LJUNTIWVCKJEPK-QPEQYQDCSA-N	284.702	4.312	50	40	CIGB	
IC[C@@H]1CC[C@H]2CCCC[C@H]2C1	255003807	ADYQLAVZKBOMMR-MXWKQRLJSA-N	278.177	4.028	50	40	CIGB	
O=C(CCCCCBr)c1cc(F)ccc1F	309349322	CIZPVCBHCKCZGU-UHFFFAOYSA-N	291.135	4.103	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)[C@H](C)Cl)c2cc(C)ccc21	539032	QPBFVFAHAXZNHJ-LBPRGKRZSA-N	277.795	4.151	50	40	CIGB	
Cc1ccc(Cl)cc1-c1ccc(C=C(C#N)C#N)o1	564103	ZLFMSNUHHDRRJZ-UHFFFAOYSA-N	268.703	4.339	50	40	CIGB	
N#CC(C#N)=Cc1ccc(-c2ccc(F)c(Cl)c2)o1	917687	SYUGBKSKVIPRDZ-UHFFFAOYSA-N	272.666	4.170	50	40	CIGB	
Cc1cc(/C=C(\C#N)c2ccccn2)c(C)n1C(C)C	8054341	WJCIBFZQZYYEFA-MHWRWJLKSA-N	265.360	4.145	50	40	CIGB	
Cc1ccc(/C=C(\C#N)c2ccc(C(F)(F)F)cn2)cc1	12782364	XTCLZFMVICTMEE-MDWZMJQESA-N	288.272	4.473	50	40	CIGB	
CCCCCCCCCCCC(=O)OC[C@@H](O)CCl	72399978	JRVZRWUXOBQZEG-AWEZNQCLSA-N	292.847	4.050	50	40	CIGB	in-vitro
Cc1csc(/C(C#N)=C/c2ccc([C@H]3C[C@H]3C)o2)n1	16969058	DOLTVQDUQVKKRN-XCSWOVKKSA-N	270.357	4.232	50	40	CIGB	
CCOc1ccc2sc(C(=O)Cl)c(Cl)c2c1	57715431	NIABISLONJUQME-UHFFFAOYSA-N	275.156	4.332	50	40	CIGB	
C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(C=C(C#N)C#N)cc21	113778023	MZEDDYSNKHFAQG-NSHDSACASA-N	299.805	4.493	50	40	CIGB	
O=C(c1ccccc1OC(F)F)[C@@H](Cl)c1ccccc1	211938116	YWFWQGHVKKZKDC-ZDUSSCGKSA-N	296.700	4.451	50	40	CIGB	
Cc1ccc(N/C(=C/C#N)c2ccc([N+](=O)[O-])cc2)cc1C	8412714	GQRXUYHEASWJKV-RQZCQDPDSA-N	293.326	4.188	50	40	CIGB	
CC(C)(C)c1cccc2cc(C(=O)CBr)oc12	199752019	YCYFUQJMAHNGNQ-UHFFFAOYSA-N	295.176	4.308	50	40	CIGB	
FC(F)c1ccc(Br)c(CBr)c1	238694251	ODMZXAZFPJSYSK-UHFFFAOYSA-N	299.940	4.282	50	40	CIGB	
Cc1ccc(/C(C#N)=C/c2cc(Cl)ccc2O)cc1	408579168	CYYJRCGGSPDOPZ-RIYZIHGNSA-N	269.731	4.418	50	40	CIGB	
Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccc2c(c1)CCC2	7918717	NRYMEPMWQGCZKV-UHFFFAOYSA-N	287.366	4.013	50	40	CIGB	
C[C@@]12OO[C@H](c3ccccc31)c1c2ccc2ccccc12	102956719	BKPSIVHKYKDHJO-RTBURBONSA-N	274.319	4.468	50	40	CIGB	
CC[C@H](Cl)C(=O)c1ccc(F)c2ccccc12	575357563	QVQPFWCVWNRGDM-LBPRGKRZSA-N	250.700	4.179	50	40	CIGB	
CCCCCCCCC/C=C\C[C@@H]1CC(=O)OC1=O	100028578	UYCICMIUKYEYEU-IWMPZKFUSA-N	266.381	4.163	50	40	CIGB	
CC(C)c1ccc([C@H]2C(C#N)=C(N)Oc3ccccc32)cc1	408940406	CHRSAPYCFLOCDI-GOSISDBHSA-N	290.366	4.028	50	40	CIGB	
Cc1ccsc1/C=C(/C#N)C(=O)Nc1cccc(C)c1C	59133126	DZBPAZLOYDUALK-ZROIWOOFSA-N	296.395	4.219	50	40	CIGB	
O=C(O)c1ccc(S(F)(F)(F)(F)F)cc1F	97949958	MGIDEXWQQLSCGW-UHFFFAOYSA-N	266.162	4.181	50	40	CIGB	
CC1=CC[C@@H](Br)C(C)(C)[C@@]12CC[C@@]1(C)O[C@@H]1C2	104027482	VPLRWHUXYUWXPS-QHSBEEBCSA-N	299.252	4.454	50	40	CIGB	
Cc1ccc(-c2csc(NC(=O)CCCCl)n2)cc1	6277825	JTKXWXJLAPSHSO-UHFFFAOYSA-N	294.807	4.076	50	40	CIGB	
Cc1cc(Br)ccc1-c1ccc(C(=O)Cl)o1	49906020	DLJDWJKJDHWSNL-UHFFFAOYSA-N	299.551	4.397	50	40	CIGB	
Cc1ccc2nc(/C(C#N)=C\c3c[nH]c4ccccc34)[nH]c2c1	51011882	FBAZYODSICELMF-LCYFTJDESA-N	298.349	4.417	50	40	CIGB	
N#C/C(=C\c1ccc(F)cc1)c1ccc(C(F)(F)F)cn1	12540181	VBEVEPJFJLIFBF-YRNVUSSQSA-N	292.235	4.304	50	40	CIGB	
ClCc1cc(Cl)ccc1OCc1cccnc1	32625237	ZPYCIHMYMHMNMK-UHFFFAOYSA-N	268.143	4.053	50	40	CIGB	in-vitro
Cc1cc(-c2ccc(C(=O)Cl)o2)ccc1Br	49906021	GMPBJICNVGYGGP-UHFFFAOYSA-N	299.551	4.397	50	40	CIGB	
O=C(CCl)N(CC1CCC1)c1ccc2ccccc2c1	199756983	CEYVEPQFMGCKKU-UHFFFAOYSA-N	287.790	4.212	50	40	CIGB	
O=C(Nc1ccccc1)[C@H](Cl)[C@@H](Cl)c1ccccc1	1685439	AYWPPYCERLDJTK-UONOGXRCSA-N	294.181	4.213	50	40	CIGB	
O=[N+]([O-])c1ccc(C[C@H](Cl)c2ccccc2)cc1	8579834	YUUIMRUHIPDWSH-AWEZNQCLSA-N	261.708	4.117	50	40	CIGB	
N#C/C(=C/c1ccccc1Cl)c1nc2ccccc2[nH]1	12367935	BPSIMQTUJJIVOO-XFXZXTDPSA-N	279.730	4.280	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)cc1)C(=O)c1ccccc1	17197863	HPTGSTQTHHRAGY-UVTDQMKNSA-N	267.715	4.130	50	40	CIGB	
Cc1cccc(/C(C#N)=C/c2ccc(Br)o2)c1	9324411	QXMKTZWWSIAJIF-XYOKQWHBSA-N	288.144	4.415	50	40	CIGB	
COc1ccc(N/C=C(/C#N)c2ccc(Cl)cc2)cc1	100363515	MPRCHPSGAQZRBQ-QBFSEMIESA-N	284.746	4.325	50	40	CIGB	
CCc1cccc(-n2c(C)cc(C(=O)CCl)c2C)c1	20285414	AEUGTHFHAAFDPL-UHFFFAOYSA-N	275.779	4.078	50	40	CIGB	
CCCc1ccc2ncc(CBr)cc2c1	72226746	ILXWTFNASMSATI-UHFFFAOYSA-N	264.166	4.082	50	40	CIGB	
C/C(=N\NC(=O)C1CCCC1)c1ccc(Cl)cc1Cl	15933745	KKKISRSRTIOPGM-RQZCQDPDSA-N	299.201	4.024	50	40	CIGB	
COc1c(Cc2ccccc2)cc(Cl)cc1C(=O)Cl	57352761	WMICAWGHNUHSGA-UHFFFAOYSA-N	295.165	4.318	50	40	CIGB	
N#C/C(=C/c1ccccc1Cl)c1nc2ccc(F)cc2[nH]1	408568531	UWGXTTNIYTXZTI-XFFZJAGNSA-N	297.720	4.420	50	40	CIGB	
COc1ccc2nc(/C(C#N)=C\c3sccc3C)[nH]c2c1	409390131	BSMAYDIDABAQGE-XFFZJAGNSA-N	295.367	4.006	50	40	CIGB	
Cc1c(C)c(C)c(CCBr)c(C)c1C	199539619	CWEQPCFJBYRKPU-UHFFFAOYSA-N	255.199	4.166	50	40	CIGB	
Cc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1[N+](=O)[O-]	409394227	XKDKCRVQKMYKNK-AUWJEWJLSA-N	282.274	4.107	50	40	CIGB	
N#CC(C#N)=Cc1ccccc1OCc1cccc(Cl)c1	76540457	ZQIQIKLQAYXJOS-UHFFFAOYSA-N	294.741	4.350	50	40	CIGB	
O=C(CCCCCCl)c1cccc(Br)c1	2567558	SZGFTRVMOQSYHY-UHFFFAOYSA-N	289.600	4.431	50	40	CIGB	
C[C@]12OO[C@@H](c3ccccc31)c1c2ccc2ccccc12	102956717	BKPSIVHKYKDHJO-OALUTQOASA-N	274.319	4.468	50	40	CIGB	
ClC1=C[C@H]2C[C@@H]([C@@H]1Cl)[C@H]1C[C@@H]3[C@H]([C@@H]21)C3(Cl)Cl	217371017	YBIOOWRLJAZNJQ-OWIOLXQBSA-N	298.040	4.422	50	40	CIGB	
CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H](C)Cl	95348819	DOTUEOIGCYPJMV-LLVKDONJSA-N	267.800	4.499	50	40	CIGB	
CCc1cccc(C(=O)CCCCCBr)c1	382716560	KSJNBOHUKQUVCI-UHFFFAOYSA-N	283.209	4.387	50	40	CIGB	
O=C(NC1CCCCCCC1)[C@H](Cl)c1ccccc1	16477084	HPXYYQRISYCWTR-OAHLLOKOSA-N	279.811	4.196	50	40	CIGB	
C[C@@H](Br)c1ccc(Cl)cc1Cl	57214461	YXQINLRLOBXZTF-RXMQYKEDSA-N	253.954	4.449	50	40	CIGB	
O=C(O)C12C[C@@H]3C[C@H](C1)CC(P(=O)(Cl)Cl)(C3)C2	102986443	DRDFNGNKWRLFFA-JZVMUCMXSA-N	297.118	4.081	50	40	CIGB	
Cc1ccc2c(c1)N(C(=O)[C@@H](C)Cl)C(C)(C)C[C@H]2C	545181	XMHBTOZLIHZVSP-VXGBXAGGSA-N	279.811	4.241	50	40	CIGB	
COc1cc(/C=C(/C#N)c2ccccc2)cc(Cl)c1O	409360990	GHMZLFNKHAAUQP-QPEQYQDCSA-N	285.730	4.118	50	40	CIGB	
CC(C)(C)C1CCC(=NNC(=O)Nc2ccccc2)CC1	6298118	FLGCSXLZFFZPPL-UHFFFAOYSA-N	287.407	4.400	50	40	CIGB	
BrCc1cccc(-c2nc3ccccc3o2)c1	41127476	CCFUZPZQJYIFED-UHFFFAOYSA-N	288.144	4.390	50	40	CIGB	
CCCn1c(CCCCl)nc2cc(Cl)ccc21	37440882	MBKPVRQNKLJRDK-UHFFFAOYSA-N	271.191	4.271	50	40	CIGB	
O=C(Cl)c1c(F)cc(C(F)(F)F)cc1C(F)(F)F	38529824	RBJVFNYOFYHETI-UHFFFAOYSA-N	294.553	4.242	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1cc(Cl)ccc1Cl	306568940	VQHQGSOWNWIQLJ-MRVPVSSYSA-N	251.540	4.194	50	40	CIGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C)c(C)c2)s1	7156729	MGYPEVHEFLUDLH-NTEUORMPSA-N	296.395	4.219	50	40	CIGB	
O=C/C(=C(\Cl)C(F)(F)F)c1ccc(Cl)cc1	15442308	VRKKYEVKEFVYFG-CMDGGOBGSA-N	269.049	4.051	50	40	CIGB	
CCc1ccc(/C=C(\C#N)c2nc3ccccc3n2C)cc1	3945099	FUOYBZJZRHZPAM-FOWTUZBSSA-N	287.366	4.200	50	40	CIGB	
ClCCCc1c[nH]c2ccc(Br)cc12	59693416	ZUMCZYHPJRNSIM-UHFFFAOYSA-N	272.573	4.102	50	40	CIGB	
CCCC[C@H](CC)COC(=O)OOOC(C)(C)C	100044818	DLSMLZRPNPCXGY-NSHDSACASA-N	262.346	4.018	50	40	CIGB	
N#C/C(=C\c1ccc(N2CCCC2)c(F)c1)c1ccccc1	409070604	CPIVKEHDXFBVIS-SFQUDFHCSA-N	292.357	4.490	50	40	CIGB	
CC(C)(CCl)C(=O)c1ccc(C(F)(F)F)cc1	575358697	ABAPWDMSFWXNOX-UHFFFAOYSA-N	264.674	4.153	50	40	CIGB	
N#C/C(=C\C=C\c1ccco1)C(=O)Nc1cccc(Cl)c1	2807576	YSRBUMJYCNZDJK-HOTXFKOVSA-N	298.729	4.035	50	40	CIGB	
Cc1ccc(-n2c(C)cc(C=C(C#N)C#N)c2C)c(C)c1	3193083	DPSIDMFRYSBKPB-UHFFFAOYSA-N	275.355	4.142	50	40	CIGB	
COc1ccc(-c2nn(-c3ccccc3)cc2CCl)cc1	3407885	DGMIAFQGZIXSRR-UHFFFAOYSA-N	298.773	4.287	50	40	CIGB	
CC[C@H](Br)C(=O)c1ccc(Cl)cc1Cl	22010006	YEPIPJCUGIAQRW-QMMMGPOBSA-N	295.991	4.350	50	40	CIGB	
CCCCCCCCNC(=O)/C(C#N)=C\c1ccsc1	105407932	FMAHYDRPOUQESS-PTNGSMBKSA-N	290.432	4.132	50	40	CIGB	
Cc1ccc(Nc2nc(CCl)cs2)cc1C	2657877	UGEKJCQXXJLPDX-UHFFFAOYSA-N	252.770	4.242	50	40	CIGB	in-vitro
ClC1=C[C@@H]2C[C@@H]([C@H]1Cl)[C@@H]1C[C@H]3[C@@H]([C@@H]21)C3(Cl)Cl	100681660	YBIOOWRLJAZNJQ-PSOFBKPMSA-N	298.040	4.422	50	40	CIGB	
Cc1ccc([S@](=O)[C@@H](C)[C@H](Cl)c2ccccc2)cc1	5438789	GJQTXBIGYCOOQE-AXHNFQJDSA-N	292.831	4.471	50	40	CIGB	
CC[PH](CC=C(C)C)(c1ccccc1)c1ccccc1	104186896	QAELHNABIZDMMI-UHFFFAOYSA-N	284.383	4.373	50	40	CIGB	
Cc1cc(CBr)cc2ccc(F)cc12	238467702	VSRFSBNBPYDYKG-UHFFFAOYSA-N	253.114	4.182	50	40	CIGB	
N#CC(=C1SC=CS1)c1nc2ccccc2s1	5905451	RWZKBWBTYBSIFH-UHFFFAOYSA-N	274.395	4.440	50	40	CIGB	
Cc1ccc(C(=O)N/N=C\c2ccc(C(C)(C)C)cc2)cc1	33750162	FIBMARVTNGFOME-MOSHPQCFSA-N	294.398	4.056	50	40	CIGB	
ClCc1cc2cc(Br)ccc2s1	66323318	SUAZHKPEAOIZCR-UHFFFAOYSA-N	261.571	4.403	50	40	CIGB	
COc1ccccc1NC(=O)C(C#N)=C1CCCCCCC1	17024599	RENBWBPWNFOKJW-UHFFFAOYSA-N	298.386	4.198	50	40	CIGB	
O=C(CCCCCl)c1ccc(Br)s1	147308048	RDGXEJONBFSHEJ-UHFFFAOYSA-N	281.602	4.102	50	40	CIGB	
Cc1ccc(Cl)c(CBr)c1Cl	199555385	CITVEJHFHCXDGQ-UHFFFAOYSA-N	253.954	4.197	50	40	CIGB	
CC(C)(CCl)C(=O)c1cccc(F)c1C(F)(F)F	575360553	IVIXKMHQBKDJDK-UHFFFAOYSA-N	282.664	4.292	50	40	CIGB	
O=C(CCCCCl)c1ccccc1C(F)(F)F	2392912	KYAKQDYQULZGAZ-UHFFFAOYSA-N	264.674	4.297	50	40	CIGB	
N#CC(C#N)=C(/C=C/c1ccc(OC(F)F)cc1)C1CC1	5446827	BEITWYRHZYOYAB-FPYGCLRLSA-N	286.281	4.055	50	40	CIGB	
CN(C)c1ccc(/C=C\C=C(\C#N)c2ccccc2)cc1	17251975	PZOBYPZHMFNXCV-JKZISDCRSA-N	274.367	4.373	50	40	CIGB	
Nc1ccc2c(c1)[C@@H](Br)c1cc(Cl)ccc1-2	5542252	HEFNXADGLIGKKT-ZDUSSCGKSA-N	294.579	4.387	50	40	CIGB	
BrCCOC1CCC(c2ccccc2)CC1	85391930	USDNWTWODMRNPU-UHFFFAOYSA-N	283.209	4.124	50	40	CIGB	
Cc1ccc(C(=O)[C@@H](Cl)c2ccccc2)s1	88111948	KRNRIHGNHGPFJX-LBPRGKRZSA-N	250.750	4.219	50	40	CIGB	
Cc1ccc2nc([C@@H](Cl)c3ccccc3)[nH]c2c1	37289001	WJCJSSOCYHSKSY-AWEZNQCLSA-N	256.736	4.200	50	40	CIGB	in-vitro
Br[C@@H](Cc1ccccc1)c1ccccc1	57217621	TWPKIBFRKXFXRJ-AWEZNQCLSA-N	261.162	4.365	50	40	CIGB	
C/C(=N\NC(=O)C1CCCCC1)c1ccc2ccccc2c1	4498926	GCCAJTJBMZKWKH-XSFVSMFZSA-N	294.398	4.260	50	40	CIGB	
Cc1ccc(/C(C#N)=C/c2ccc3c(c2)C[C@@H](C)O3)cc1	10298604	PLACHVDOCNUAIE-XWAFYUISSA-N	275.351	4.383	50	40	CIGB	
N#C[C@@H]1[C@H]2c3ccccc3[C@@H]1c1ccccc1[C@@H]2Cl	43761902	XFVZKLUNJLTVOB-HZMVEIRTSA-N	265.743	4.349	50	40	CIGB	
CC(C)Oc1cccc(C(=O)CCCCBr)c1	575357618	UCCAETQASPIHIR-UHFFFAOYSA-N	299.208	4.222	50	40	CIGB	
Cc1ccc(C(=O)OCCc2ccccc2CCl)cc1	163610	YKBWIKLEEDAEHY-UHFFFAOYSA-N	288.774	4.133	50	40	CIGB	
CC[C@@H](C)c1ccccc1NC(=O)CCCCl	6440273	VUWMWWVRUWVBAG-LLVKDONJSA-N	253.773	4.158	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)cc1)c1ccc2c(c1)OCO2	409360368	FAFKMPDEASAIEL-QPEQYQDCSA-N	283.714	4.133	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1ccc(Cl)cc1Cl	71423498	BNVQHFGZOGQDAN-MRVPVSSYSA-N	251.540	4.194	50	40	CIGB	
CCc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	126964521	BGUWKHCJDFJWCG-OAHLLOKOSA-N	258.748	4.412	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1ccc(Br)cc1Cl	306184379	LNEPLLBRHSINTO-MRVPVSSYSA-N	295.991	4.303	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1cc(F)cc(C(F)(F)F)c1	575361018	NRYFKGAWTJOZNU-SECBINFHSA-N	268.637	4.045	50	40	CIGB	
C[C@H](C(=O)c1ccccc1)[C@@H](Cl)c1ccccc1	1702218	KTWYBQWXUFSYQX-SWLSCSKDSA-N	258.748	4.486	50	40	CIGB	
ClCc1ccc2nc(-c3ccncc3)sc2c1	73635264	YRVHSDVYQSEWCT-UHFFFAOYSA-N	260.749	4.097	50	40	CIGB	
O=C(Cc1cccc2ccccc12)N/N=C/C1CCCCC1	5669638	YJKRFBBHJPVUEA-XSFVSMFZSA-N	294.398	4.065	50	40	CIGB	
O=C(Cl)c1ccccc1-c1nc2ccccc2s1	39947536	MWPZDVATHVMIHQ-UHFFFAOYSA-N	273.744	4.342	50	40	CIGB	
CC[C@H](C)OC(=O)/C(C#N)=C/c1ccc(-c2ccccc2)o1	2669668	VJFIARVRHZRNJV-JMRXEAOASA-N	295.338	4.195	50	40	CIGB	
N#C/C(=C1\C=C/C(=N\O)C(Cl)=C1)c1ccc(Cl)cc1	12366731	KASFVGQOBYGUEY-SGLCGFEFSA-N	291.137	4.140	50	40	CIGB	
CCOc1cc(/C=C(/C#N)c2ccccc2)ccc1OC	409366780	YCHYBHBIBGQZRB-WJDWOHSUSA-N	279.339	4.158	50	40	CIGB	
Cn1c(/C(C#N)=C/c2ccccc2Cl)nc2ccccc21	3899779	YALDDRZBFNCBQP-JLHYYAGUSA-N	293.757	4.291	50	40	CIGB	
N#C[C@@H](Cl)Cc1ccc(Cl)c(C(F)(F)F)c1	36219542	NTXRQJIIQNJFCB-ZETCQYMHSA-N	268.065	4.032	50	40	CIGB	
CCn1cccc1/C=C(/C#N)c1nc2cc(C)c(C)cc2[nH]1	408933184	IEZVHLOBGHCROG-UVTDQMKNSA-N	290.370	4.065	50	40	CIGB	
CCOc1ccccc1NC(=O)C(C#N)=C1CCCCCC1	130351	SGSGKRDMGZMMKL-UHFFFAOYSA-N	298.386	4.198	50	40	CIGB	
Cc1ccc(OCCBr)c(C(C)(C)C)c1	19232937	NQBUMJDMLYHVFG-UHFFFAOYSA-N	271.198	4.066	50	40	CIGB	
CCCCCCCC(=O)N/N=C/c1ccccc1Cl	100937076	HRVXPMDKZLUCSD-SFQUDFHCSA-N	280.799	4.151	50	40	CIGB	
COC(=O)NN=C1CCCCCCCCCCC1	5248359	ASFBXKRYBUMVMI-UHFFFAOYSA-N	254.374	4.003	50	40	CIGB	
CCCCOc1ccc2ccccc2c1C=C(C#N)C#N	76540932	NSCLLMIWPCNJBL-UHFFFAOYSA-N	276.339	4.449	50	40	CIGB	
CSc1ccc(/C=C(/C#N)C(=O)c2ccsc2)cc1	48325440	AJYLZMQBJCNRQK-JYRVWZFOSA-N	285.393	4.260	50	40	CIGB	
C=C[Si](OC(C)(C)C)(OC(C)(C)C)OC(C)(C)C	195764885	BQRPSOKLSZSNAR-UHFFFAOYSA-N	274.477	4.096	50	40	CIGB	
C[C@H]1CC(C)(C)N(C(=O)CCl)c2ccc(Cl)cc21	223234673	LVUDEMCFIXTZRV-VIFPVBQESA-N	286.202	4.198	50	40	CIGB	
CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C[C@@H]2CCCC[C@@H]21	263601284	KYPONAADTFFCCW-OBJOEFQTSA-N	268.473	4.156	50	40	CIGB	
CCOc1ccccc1/C=C(/C#N)c1cccc(C#N)c1	408569057	YPJCLAWFZSGUFI-BOPFTXTBSA-N	274.323	4.021	50	40	CIGB	
COc1cc(/C=C(/C#N)c2ccc(Cl)cc2)ccc1O	31934940	XOHAKQXNSOLHRZ-JYRVWZFOSA-N	285.730	4.118	50	40	CIGB	
Cc1cc2occ(CC(=O)Cl)c2c(C)c1Cl	72242857	PUGQTOCPCFYIKI-UHFFFAOYSA-N	257.116	4.011	50	40	CIGB	
BrCc1ccc2cc(Br)ccc2c1	85210672	KNCXTOYNERTOJO-UHFFFAOYSA-N	299.993	4.497	50	40	CIGB	
Cn1c(/C(C#N)=C/c2ccc(Cl)cc2)nc2ccccc21	4869592	WYHDQFWVJNTGGI-JLHYYAGUSA-N	293.757	4.291	50	40	CIGB	
Cc1ccc(C(=O)N/N=C2\C[C@H](C)CC(C)(C)C2)c(C)c1	6046552	RLWRFLJUYPRIPI-FDXCNZBMSA-N	286.419	4.235	50	40	CIGB	
COc1cc(/C=C/C#N)ccc1OCc1ccc(Cl)cc1	76562669	MBLPOERRGDEDNH-NSCUHMNNSA-N	299.757	4.464	50	40	CIGB	
O=C(c1ccc(F)c(F)c1)[C@H](Cl)c1ccccc1	126965211	JIBFZFCUSNYQOW-CYBMUJFWSA-N	266.674	4.128	50	40	CIGB	
COc1ccc2c(c1)[C@@]1(C)CCC[C@@](C)(CN=C=O)[C@H]1CC2	4962962	RQGXQBKKTUTSAK-CEXWTWQISA-N	299.414	4.041	50	40	CIGB	
CC(C)C(=O)/C(C#N)=C\c1ccc(-c2ccc(F)cc2)o1	40139963	QXSIDKGOVMBMNQ-LCYFTJDESA-N	283.302	4.218	50	40	CIGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccccc1Cl	33466920	OAZFLAIMYPIGQR-UVTDQMKNSA-N	296.757	4.194	50	40	CIGB	
CC(C)(C)OC(=O)n1ccc2cc(CCl)ccc21	89208974	RSPDZHHUNZLADW-UHFFFAOYSA-N	265.740	4.163	50	40	CIGB	
CCNC(C)(C)[C@H](Cl)c1ccc(Cl)s1	1725120	SGRQOJRBKPGNFH-SECBINFHSA-N	252.210	4.070	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1cccc(C(F)(F)F)c1C	575359917	AAMSQRGTUSWOSU-SNVBAGLBSA-N	264.674	4.214	50	40	CIGB	
COc1ccc(C(F)(F)F)cc1C(=O)C(C)(C)CCl	575360718	KWEOLMUJPBIJDD-UHFFFAOYSA-N	294.700	4.162	50	40	CIGB	
C=CCCCCCCCCC(=O)OCCBr	1566554	LKYWOVHQSCTCNN-UHFFFAOYSA-N	291.229	4.231	50	40	CIGB	
CCCC(CCC)=NNC(=O)[C@H](C)Sc1ccccc1	4117832	AHJAPMLQTQBLHL-ZDUSSCGKSA-N	292.448	4.240	50	40	CIGB	
CC[C@H](Cl)C(=O)c1cc(Cl)cc(Cl)c1	307353674	OXFUIAYSYYZRSM-VIFPVBQESA-N	251.540	4.194	50	40	CIGB	
O=C(CCCCl)c1ccccc1OC(F)(F)C(F)F	575360143	FLZDBGFCGIXHRZ-UHFFFAOYSA-N	298.663	4.125	50	40	CIGB	
O=C(c1ccccc1)[C@](Cl)(OOCl)c1ccccc1	68604969	ANRMDDJJNOZCOU-CQSZACIVSA-N	297.137	4.063	50	40	CIGB	
O=C(Cl)c1ccc(-c2ccc(Br)cc2)o1	5770093	BLTVBOAYVDUGEZ-UHFFFAOYSA-N	285.524	4.088	50	40	CIGB	
N#CC(C(=O)Nc1ccccc1C(F)(F)F)=C1CCCC1	17023421	HYYOEUHHESZMCJ-UHFFFAOYSA-N	294.276	4.038	50	40	CIGB	
C/C(CC(C)C)=N/NC(=O)Nc1cccc(Cl)c1C	17041170	XOYYXEZJUICCJX-YVLHZVERSA-N	281.787	4.192	50	40	CIGB	
CC(C)(C)C(=O)/C(C#N)=C\Nc1ccccc1C(F)(F)F	100943402	YUJHFLLHSWHCCT-KTKRTIGZSA-N	296.292	4.140	50	40	CIGB	
O=C(CCCCl)c1ccc(Br)cc1Cl	308464259	UVONMGHZRAUWJR-UHFFFAOYSA-N	295.991	4.304	50	40	CIGB	
CC(C)c1ccc([C@@H]2C(C#N)=C(N)Oc3ccccc32)cc1	408940409	CHRSAPYCFLOCDI-SFHVURJKSA-N	290.366	4.028	50	40	CIGB	
CC(C)Oc1ccccc1C(=O)CCCCCl	575359168	UPFNGOLXUXAKKX-UHFFFAOYSA-N	254.757	4.066	50	40	CIGB	
O=[N+]([O-])c1cccc(S[C@H]2CCCC[C@@H]2Cl)c1	1737684	VGGJONRPYFOQNS-RYUDHWBXSA-N	271.769	4.237	50	40	CIGB	
CC(C)c1ccc(NC(=O)C(C)(C)CCl)cc1	3104458	LDUCLWLAISGAKG-UHFFFAOYSA-N	253.773	4.014	50	40	CIGB	
COc1cc(C(=O)[C@H](Cl)c2ccccc2)cc(F)c1F	575358161	LYWPQJRXLRNNQD-CYBMUJFWSA-N	296.700	4.136	50	40	CIGB	
Cc1cc(C)cc(/C(C#N)=C/c2ccc(N(C)C)cc2)c1	1597834	UBZNRDAOYOHWBJ-LDADJPATSA-N	276.383	4.434	50	40	CIGB	
COc1cccc2cc(/C=C(\C#N)c3nc(C)cs3)oc12	12867305	QWSWETXKWGFCFD-KPKJPENVSA-N	296.351	4.271	50	40	CIGB	
C[Si](C)(C)Oc1ccc(Br)cc1Cl	224047531	JGFRMUZQBVOJSV-UHFFFAOYSA-N	279.637	4.316	50	40	CIGB	
Cc1cc(F)ccc1C(=O)CCCCCBr	382685115	DXQGRUUBYUZPJM-UHFFFAOYSA-N	287.172	4.272	50	40	CIGB	
O=C(Cl)[C@H](Cc1ccc(F)cc1)c1ccc(F)cc1	11731766	IBOYJPNQHLBLPJ-CQSZACIVSA-N	280.701	4.057	50	40	CIGB	in-vitro
CCc1ccc(NC(=O)c2ccc(CCl)cc2)cc1	37342811	PANLLJCNUSWPTE-UHFFFAOYSA-N	273.763	4.240	50	40	CIGB	
CCOc1cccc(/C=C(\C#N)C(=O)c2cccc(C)c2)c1	40139769	QALXNLHLEKWELQ-GZTJUZNOSA-N	291.350	4.184	50	40	CIGB	
N#C/C(=C\c1cccs1)C(=O)c1c[nH]c2cc(F)ccc12	40139939	CMNUSLNIXMEWBP-UXBLZVDNSA-N	296.326	4.158	50	40	CIGB	
O=C(CCCCBr)c1cccc(F)c1Cl	308785608	FVIKZJVEXLCZOA-UHFFFAOYSA-N	293.563	4.227	50	40	CIGB	
CCCn1c([C@@H](C)Cl)nc2cccc(Cl)c21	37412817	WAHARTGWFMGLOB-MRVPVSSYSA-N	257.164	4.400	50	40	CIGB	
COc1ccc(C(=O)C(C)(C)CCl)cc1C(F)(F)F	575361155	RVIPTJUNDRBKTH-UHFFFAOYSA-N	294.700	4.162	50	40	CIGB	
ClCc1nc(Cl)c2cc(-c3ccccc3)oc2n1	12893156	XMQNFKHXKRCVOG-UHFFFAOYSA-N	279.126	4.282	50	40	CIGB	
FC(F)c1cccc(CBr)c1Br	238702293	QYKUCJDCTSQQQN-UHFFFAOYSA-N	299.940	4.282	50	40	CIGB	
CC(C)[C@@H]1CC[C@H](C)C[C@@]12O[C@H](CCl)CS2	4775511	BLLNAFYATKPPPN-RNJOBUHISA-N	262.846	4.146	50	40	CIGB	
C=C1CC[C@H](Br)C(C)(C)[C@@]12CC=C(C)C(=O)C2	5427153	LNWRUOUACRHZTL-DZGCQCFKSA-N	297.236	4.422	50	40	CIGB	biogenic
N#C/C(=C\c1ccc(O)cc1)c1ccc2ccccc2n1	5447341	PRNIISYCDZZVJX-RVDMUPIBSA-N	272.307	4.005	50	40	CIGB	
Cc1cc(CCl)cnc1N1CCCc2ccccc21	72222863	MQVQXAOOQPWKJI-UHFFFAOYSA-N	272.779	4.213	50	40	CIGB	
NC(=O)c1cc(Cl)ccc1S(F)(F)(F)(F)F	104897273	AEYOQDOYHYIUJE-UHFFFAOYSA-N	281.633	4.096	50	40	CIGB	
CC(C)(CCl)C(=O)c1ccc(F)c2ccccc12	575357632	URTUCUAUMIINLM-UHFFFAOYSA-N	264.727	4.427	50	40	CIGB	
O=C(N[C@H]1CCCc2ccccc21)[C@H](Cl)c1ccccc1	6885561	JYINXRVWLSWCPT-DLBZAZTESA-N	299.801	4.160	50	40	CIGB	
FC(F)(F)Oc1cc(Cl)ccc1CBr	91252046	MJFOCXUYPQIXDL-UHFFFAOYSA-N	289.478	4.134	50	40	CIGB	
N#C/C(=C\C=C\c1ccccc1)c1nc2ccccc2o1	530424	CGYZDLCLMPVRJR-UJHPFZFGSA-N	272.307	4.448	50	40	CIGB	
COc1ccc(O)c(/C=C(/C#N)c2ccc(Cl)cc2)c1	409346075	MIVIEVOFJHNSFQ-JYRVWZFOSA-N	285.730	4.118	50	40	CIGB	
N#C/C(=C/c1ccccc1F)c1nc2ccccc2s1	33405955	USMQSTTXRQTZBK-XFXZXTDPSA-N	280.327	4.500	50	40	CIGB	
Cc1ccc(-c2ccc(C(=O)Cl)o2)cc1Cl	5753952	OZEZFCGZJRQYCP-UHFFFAOYSA-N	255.100	4.287	50	40	CIGB	
C[C@H]1CCc2nc(/C(C#N)=C\c3cccs3)sc2C1	34903798	VGWTYOXDFDJSIU-DFYQSJSGSA-N	286.425	4.394	50	40	CIGB	
CCCC[C@@H](CC)CNC(=O)c1ccc(CCl)cc1	40798423	JLQFBEBBEBVSIV-CYBMUJFWSA-N	281.827	4.372	50	40	CIGB	
Cc1ccc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc1	59475000	ZHIBMDFWSDDGRJ-BOPFTXTBSA-N	290.366	4.158	50	40	CIGB	
FC(F)(F)c1cccc(CCCCBr)c1	70791517	OVTWWRLZSJXEKV-UHFFFAOYSA-N	281.115	4.423	50	40	CIGB	
Cc1cccc(Cl)c1NC(=O)/C(C#N)=C/c1ccccc1	408893601	HDMILPRYBVCZRD-GXDHUFHOSA-N	296.757	4.194	50	40	CIGB	
Cc1nc(-c2ccc(Cl)cc2)cc(C(=O)Cl)c1C	685937758	ZTNKWBGOZORDPU-UHFFFAOYSA-N	280.154	4.398	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)cc1)c1ccccc1[N+](=O)[O-]	16927747	KXNKOMTWVFRDCO-XFXZXTDPSA-N	284.702	4.312	50	40	CIGB	
C/C(=N\NC(=O)c1ccc(Cl)cc1Cl)C(C)(C)C	83254187	YDRALQBCYIWUDF-LZYBPNLTSA-N	287.190	4.145	50	40	CIGB	
CC(C)n1c(C(F)(F)F)nc2cc(C(=O)Cl)ccc21	4262670	XNPSIQMTHTWBQQ-UHFFFAOYSA-N	290.672	4.015	50	40	CIGB	
O=C(NN=C1CCCCCC1)c1cc2c(s1)CCCC2	6600253	JMMHVYYJUJNPAE-UHFFFAOYSA-N	290.432	4.067	50	40	CIGB	
O=C(Cl)C1(c2ccc(Cl)cc2Cl)CCC1	11884954	OZQVNOVRTQVVKO-UHFFFAOYSA-N	263.551	4.181	50	40	CIGB	
CC[C@H](Cl)C(=O)c1ccc(SC(F)(F)F)cc1	575360382	CJQCMNOQQKUEDD-VIFPVBQESA-N	282.714	4.499	50	40	CIGB	
N#C/C(=C/c1ccc(C#N)cc1)c1nc2ccccc2s1	12340288	XLLYYNAEBQWPPK-ZROIWOOFSA-N	287.347	4.232	50	40	CIGB	
C[C@@H](Cl)C(=O)c1ccc(-c2ccccc2)c(F)c1	59440441	JDMONLUUTXLRAJ-SNVBAGLBSA-N	262.711	4.303	50	40	CIGB	
CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C[C@H]2CCCC[C@H]12	195795706	KYPONAADTFFCCW-DYEKYZERSA-N	268.473	4.156	50	40	CIGB	
N#C/C=C\c1ccccc1-c1ccccc1/C=C\C#N	239562986	OZYQHRNTUUBROW-UHFFFAOYSA-N	256.308	4.427	50	40	CIGB	
Cc1nn(-c2ccccc2)c2c1C(=O)CC(C)(C)[C@@H]2Cl	5921877	PFMONSZZTVJBTI-OAHLLOKOSA-N	288.778	4.073	50	40	CIGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1ccc(Cl)cc1	33361041	KGMQOLGTSZUEOJ-UVTDQMKNSA-N	296.757	4.194	50	40	CIGB	
N#C/C=C\c1cc(C(F)(F)F)cc(C(F)(F)F)c1	33364653	XZINYAZSRZTYPY-UPHRSURJSA-N	265.156	4.261	50	40	CIGB	
Cc1ccc(-c2cc3ccccc3oc2=O)cc1C(=O)Cl	5795068	CPZBSHWDMQJUTM-UHFFFAOYSA-N	298.725	4.147	50	40	CIGB	
COc1ccc(/C(C#N)=C/c2ccccc2C)cc1OC	408579866	KUSHAJBXANWRJM-MHWRWJLKSA-N	279.339	4.076	50	40	CIGB	
CCCCCCCCCC(=O)N/N=C\c1cccs1	104165221	GOJLFOAMLRWTBK-SSZFMOIBSA-N	280.437	4.339	50	40	CIGB	
CC(C)c1ccc(/C=C(/C#N)C(=O)Nc2ccccc2)cc1	224227073	BXWQZNAUZWDNHQ-ATVHPVEESA-N	290.366	4.356	50	40	CIGB	
COc1cc(Cl)c(/C=C(\C#N)c2ccccc2)cc1OC	409361410	HDRGUVFCGRUCGC-RIYZIHGNSA-N	299.757	4.421	50	40	CIGB	
N#C/C(=C/c1cccc(O)c1)c1ccc(Cl)cc1	31934951	UPQQWMQPPGIXEW-JYRVWZFOSA-N	255.704	4.110	50	40	CIGB	
CCc1ccc(Cl)c(CC)c1NC(=O)CCCCl	3278155	NLMGGJNMDXMICV-UHFFFAOYSA-N	288.218	4.422	50	40	CIGB	
CCCC/C(=N/NC(=O)C1CCCCC1)c1ccccc1	4679665	OGDUHRMSKCKYAC-ZPHPHTNESA-N	286.419	4.277	50	40	CIGB	
BrCc1ccc2nc(-c3ccccc3)oc2c1	39215677	PHTPBESCCSTRDQ-UHFFFAOYSA-N	288.144	4.390	50	40	CIGB	
CCc1ccc(/C=C(/C#N)c2nc3ccc(F)cc3[nH]2)cc1	408568360	JDAPLUUMCZJNIE-ZROIWOOFSA-N	291.329	4.329	50	40	CIGB	
Cc1cc2c(cc1C=C(C#N)C#N)[C@@H](C)CC(C)(C)N2C	113777634	MHEWKABGDDPACU-ZDUSSCGKSA-N	279.387	4.148	50	40	CIGB	
Cc1ccc(C(=O)CCCCCBr)s1	394538705	RBGPPWFHHNFTQJ-UHFFFAOYSA-N	275.211	4.195	50	40	CIGB	
COc1ccc(/C(C#N)=C/c2cc(Cl)ccc2OC)cc1	408581578	JAFURXDFIPJVEM-NTEUORMPSA-N	299.757	4.421	50	40	CIGB	
CC(C)=CCCP(=O)(c1ccccc1)c1ccccc1	100041055	LJFXLCPRGXFFSH-UHFFFAOYSA-N	284.339	4.357	50	40	CIGB	
ClCCCc1cc(Cl)cc(Br)c1	199549869	AICWYWQSNQGOMK-UHFFFAOYSA-N	267.981	4.274	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)cc1)c1nc2ccc(F)cc2[nH]1	408568523	UVTBCRXAWSSQBW-XFFZJAGNSA-N	297.720	4.420	50	40	CIGB	
Cc1ccc(O)c(/C=C(/C#N)c2ccc(Cl)cc2)c1	409342350	BTLUREGZFDLFMN-ZROIWOOFSA-N	269.731	4.418	50	40	CIGB	
ClCc1nc2cc(Cl)cc(Cl)c2s1	95950093	QDYSQBQBLLGYCT-UHFFFAOYSA-N	252.553	4.342	50	40	CIGB	
NCc1cc(Cl)cc(S(F)(F)(F)(F)F)c1	97950022	VUWNYLVTMIHGGJ-UHFFFAOYSA-N	267.650	4.456	50	40	CIGB	
ClC(Cl)(Cl)C1[C@@H]2CCC[C@@H]1C2Br	100709083	CWFHOFFNQZOCSF-USEPMLCBSA-N	292.431	4.166	50	40	CIGB	
CC(C)(C)OC(=O)NN=C1CCC(c2ccccc2)CC1	7947450	UJNOQSDJYRPEKF-UHFFFAOYSA-N	288.391	4.225	50	40	CIGB	
CCOc1cccc(/C=C(\C#N)c2ccc(C)cc2)c1	408579884	LBHPCBXAWJEZCR-GZTJUZNOSA-N	263.340	4.458	50	40	CIGB	
C/C(=N\NC(=O)[C@H](C)Sc1ccc(C)cc1)C(C)(C)C	409110685	FXEYDZQVYZXSRL-LMEYLDQESA-N	292.448	4.014	50	40	CIGB	
CC1=C/C(=N\NC(=O)c2ccccc2Cl)CC(C)(C)C1	6566093	VWKQZYFPESARJU-LDADJPATSA-N	290.794	4.192	50	40	CIGB	
Cc1ccsc1/C=C(C#N)\C(O)=N\[C@@H]1CCCC[C@H]1C	82063094	WRISDJKAAQUUOV-OIVWFDOYSA-N	288.416	4.499	50	40	CIGB	
CC[C@@H]1C(C#N)=C(SC)N=C2CC(C)(C)CC(O)=C21	102753581	PZXWRNBBQBUCBU-SECBINFHSA-N	276.405	4.197	50	40	CIGB	
CC[C@H](Cl)C(=O)c1cccc(Cl)c1Cl	306698198	CZCLSAUYQNRAPA-ZETCQYMHSA-N	251.540	4.194	50	40	CIGB	
CC[Si](CC)(CC)O[C@@H](N1CCCCC1)C(F)(F)F	627281308	KOFKODGLOMIADZ-GFCCVEGCSA-N	297.437	4.383	50	40	CIGB	
Cc1c(C)c(CSC#N)c(C)c(C)c1CSC#N	1606887	QOBUTQBFVKUEQN-UHFFFAOYSA-N	276.430	4.349	50	40	CIGB	
COc1ccc(C/C(C#N)=C/Nc2ccc(C)cc2)cc1	3300972	ZDLHNAIKMIMODQ-SSZFMOIBSA-N	278.355	4.066	50	40	CIGB	
Cc1cc2nc(/C(C#N)=C/c3ccc(C#N)cc3)[nH]c2cc1C	33397781	MDHFIKAVYNAODC-CXUHLZMHSA-N	298.349	4.116	50	40	CIGB	
Cc1ccc(NC(=O)c2ccc(CCl)cc2)c(C)c1	37342718	BDBYJUHJMKMRTR-UHFFFAOYSA-N	273.763	4.295	50	40	CIGB	
O=C(CCl)Nc1ccc(CSc2ccccc2)cc1	408907457	OLYDQSOEOHODEP-UHFFFAOYSA-N	291.803	4.156	50	40	CIGB	
O=[N+]([O-])c1ccccc1[C@H](Cl)[C@@H](Cl)c1ccccn1	4235280	MOTIIKNIYZCCNS-STQMWFEESA-N	297.141	4.250	50	40	CIGB	biogenic
Cc1ccc(NC(=O)/C(C#N)=C\c2ccccc2Cl)cc1	33339594	HUGUOXGXIVJFQW-UVTDQMKNSA-N	296.757	4.194	50	40	CIGB	
O=C(c1cccc(OC(F)F)c1)[C@@H](Cl)c1ccccc1	211915326	ROPYBVQFZXMYRE-ZDUSSCGKSA-N	296.700	4.451	50	40	CIGB	
CC(C)OC(=O)NNc1c(Cl)cc(Cl)cc1Cl	1600630	DNUJAWBFJBUZSY-UHFFFAOYSA-N	297.569	4.108	50	40	CIGB	
N#CC(C#N)=Cc1cc2ccccc2c2ccccc12	1710661	HAVRHASXEFDNNL-UHFFFAOYSA-N	254.292	4.424	50	40	CIGB	
CCC/C(=N\NC(=O)c1cccs1)c1ccc(C)s1	5792049	MWQIKQDIETWVOJ-RVDMUPIBSA-N	292.429	4.052	50	40	CIGB	
N#C/C(=C/c1cccc(Cl)c1)c1cccc(C#N)c1	33665133	ZGEWLCVWKINGRH-CHHVJCJISA-N	264.715	4.276	50	40	CIGB	
Cc1ccc(F)cc1NC(=O)c1ccc(CCl)cc1	37342805	JLOCFGCMYGMQGR-UHFFFAOYSA-N	277.726	4.125	50	40	CIGB	
Cc1cc(C)c(/C=C(/C#N)C(=O)Nc2ccccc2)c(C)c1	408747052	YMRPJHAPWNRODN-WJDWOHSUSA-N	290.366	4.158	50	40	CIGB	
CC(C)C(=O)/C(C#N)=C/c1ccc(-c2ccccc2)cc1	40139974	QPXQWRMWYFUUKS-LDADJPATSA-N	275.351	4.486	50	40	CIGB	
C[C@H](O[Si](C)(C)C(C)(C)C)C(=O)Sc1ccccn1	195755427	DPLIDWJIORHLMI-NSHDSACASA-N	297.496	4.111	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)[C@H](C)Cl)c2ccc(Cl)cc21	223235376	IYRISWZIGHFNIE-JTQLQIEISA-N	298.213	4.496	50	40	CIGB	
CCC(CC)=NNC(=O)CCSc1ccc(Cl)cc1	4117900	AFULPGCAEGYQOW-UHFFFAOYSA-N	298.839	4.114	50	40	CIGB	
N#C/C(=C/c1ccc(C#N)cc1)c1ccc(C(F)(F)F)cn1	96993456	QTQUCCLYAHTBPK-QPEQYQDCSA-N	299.255	4.036	50	40	CIGB	
CCC/C=C(\CC)C(=O)OC(=O)/C(=C/CCC)CC	100163612	ORYOKKAEFMIUOF-PHEQNACWSA-N	266.381	4.329	50	40	CIGB	
Fc1cccc2c1-c1ccccc1[C@H]2Br	104062833	QYRDLPUHQUSDFZ-CYBMUJFWSA-N	263.109	4.290	50	40	CIGB	
N#C/C(=C/c1ccc(Br)o1)c1ccccc1F	33659366	PATYFDMHEYOPON-CLFYSBASSA-N	292.107	4.245	50	40	CIGB	
ClC1=CCC[C@H](C(Br)Br)C1	104207097	RYBVFCMKUNQFKK-YFKPBYRVSA-N	288.410	4.025	50	40	CIGB	
CC(C)CN(C(=O)CCl)c1ccc(C(C)C)cc1	199758937	DSRXDBUVJZUWLP-UHFFFAOYSA-N	267.800	4.038	50	40	CIGB	
C[C@H](Cl)C(=O)Nc1cccc(Oc2ccccc2)c1	2650144	CULGWIRHEWTUQH-NSHDSACASA-N	275.735	4.045	50	40	CIGB	
Cc1ccc(-c2nc(N=[N+]=[N-])nc(C(Cl)Cl)n2)cc1	101425434	LFTCOQSGDTZSME-UHFFFAOYSA-N	295.133	4.265	50	40	CIGB	
C[C@H](Cl)C(=O)c1ccc(-c2ccccc2)c(F)c1	59440440	JDMONLUUTXLRAJ-JTQLQIEISA-N	262.711	4.303	50	40	CIGB	
COC(=O)CCCCCCCC[C@@H](F)CBr	98174853	CPOFCYNICZUBOK-LLVKDONJSA-N	297.208	4.013	50	40	CIGB	
CC(/C=C(/C#N)C(=O)Nc1ccccc1)=C\c1ccccc1	212839510	ZVQCUUMULYLFRZ-GXDIDPINSA-N	288.350	4.179	50	40	CIGB	
C[C@H](Cl)C(=O)N1c2ccc(F)cc2[C@H](C)CC1(C)C	223236571	VAIKDOOCMAQXED-ZJUUUORDSA-N	283.774	4.072	50	40	CIGB	
COc1ccc2c(c1)[C@@]1(C)CCC[C@](C)(CN=C=O)[C@H]1CC2	4962959	RQGXQBKKTUTSAK-GUDVDZBRSA-N	299.414	4.041	50	40	CIGB	
O=C(Cl)/C=C/c1ccc(-c2ccc(Cl)cc2)o1	5715681	FAGOUECSFRQYCF-SOFGYWHQSA-N	267.111	4.379	50	40	CIGB	
O=C(N[C@H]1CCCc2ccccc21)[C@@H](Cl)c1ccccc1	6885479	JYINXRVWLSWCPT-IRXDYDNUSA-N	299.801	4.160	50	40	CIGB	
BrCCC1(CCBr)CCCC1	100257935	UTMHWKULNOKZFJ-UHFFFAOYSA-N	284.035	4.117	50	40	CIGB	
Cc1cc(F)cc(C(=O)[C@@H](Cl)c2ccccc2)c1	136897208	WOCPFEMDOWEGJH-AWEZNQCLSA-N	262.711	4.297	50	40	CIGB	
N#C/C(=C/c1cnc(-c2ccccc2)s1)c1ccccn1	66255679	PSGLFGHLBICARO-UVTDQMKNSA-N	289.363	4.269	50	40	CIGB	
Cc1ccc(C(=O)[C@H](Cl)c2ccccc2)s1	88111945	KRNRIHGNHGPFJX-GFCCVEGCSA-N	250.750	4.219	50	40	CIGB	
Cc1cc(C)cc(-n2c(C)cc(C(=O)CCl)c2C)c1	2656369	TXBANKQTNXOZPT-UHFFFAOYSA-N	275.779	4.132	50	40	CIGB	
Cc1oc(-c2ccc(OC(C)C)cc2)nc1CCl	44841948	BPCAWAAYLBWMBX-UHFFFAOYSA-N	265.740	4.176	50	40	CIGB	
COc1ccc2cc(CCl)ccc2c1Br	72226981	KRUXKBZDYXTPIO-UHFFFAOYSA-N	285.568	4.350	50	40	CIGB	
CC(=O)N(c1nc(CCl)cs1)c1cccc(C)c1C	4200429	MQUGSDBGBZGGNI-UHFFFAOYSA-N	294.807	4.183	50	40	CIGB	
Clc1cccc2c(CBr)csc12	21986463	OFKWTWJUANJQNU-UHFFFAOYSA-N	261.571	4.450	50	40	CIGB	in-vitro
CC(C)(C)C(=O)/C(C#N)=C/c1ccc2ccccc2c1	2561588	HLRMXBGWZWJHCR-LFIBNONCSA-N	263.340	4.362	50	40	CIGB	
Cc1[nH]c2ccccc2c1/C=C(\C#N)c1nc2ccccc2[nH]1	4957395	QEFKYRXEYOKDAP-JLHYYAGUSA-N	298.349	4.417	50	40	CIGB	
CCc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1	7460660	VHXOMLSMHAQHRZ-UHFFFAOYSA-N	275.779	4.078	50	40	CIGB	
CC1(C)CC(/C=C/c2ccc(O)cc2)=CC(=C(C#N)C#N)C1	7909124	SDACGHLXIUCCIC-ONEGZZNKSA-N	290.366	4.496	50	40	CIGB	
O=C(NNc1ccc(Cl)cc1Cl)Nc1ccccc1	12750054	WWIRFVNYSRJRNF-UHFFFAOYSA-N	296.157	4.142	50	40	CIGB	
ClCCCOc1ccc(OCc2ccccc2)cc1	21514330	QAYYBCNFCLZBAU-UHFFFAOYSA-N	276.763	4.273	50	40	CIGB	
O=C(Cl)c1ccc(-c2nc3ccccc3s2)s1	96025103	BXPUMJLXVQEVDK-UHFFFAOYSA-N	279.773	4.404	50	40	CIGB	
COc1ccc(C(F)(F)F)cc1C(=O)CCCCCl	575361187	TVYLFVCDJUTPFS-UHFFFAOYSA-N	294.700	4.306	50	40	CIGB	
O=[N+]([O-])c1ccccc1S[C@@H]1[C@@H](Cl)[C@H]2CC[C@@H]1C2	12320975	VEZUZAWGGMQDML-FQPOAREZSA-N	283.780	4.093	50	40	CIGB	
BrCCOc1ccc(Oc2ccccc2)cc1	19803915	DHBGFBFDCPJARX-UHFFFAOYSA-N	293.160	4.253	50	40	CIGB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)c2ccc(C)cc2)C1	356477	ZOEVVXCTJDPPRV-GWOGKKTRSA-N	282.387	4.013	50	40	CIGB	
ClCc1csc(-c2cccc(Br)c2)n1	4205409	ATQRRFWNSXNVMD-UHFFFAOYSA-N	288.597	4.311	50	40	CIGB	
COc1ccc(/C(C#N)=C/c2ccc(C)cc2)cc1OC	34159951	BTUANOUBXQZJJS-MHWRWJLKSA-N	279.339	4.076	50	40	CIGB	
FC(F)(F)c1ccc2cc(CBr)ccc2n1	34568752	CWAOIBJOIADGIR-UHFFFAOYSA-N	290.082	4.149	50	40	CIGB	
CC1(C)[C@H]2CC[C@@]1(C)/C(=N/NC(=O)Nc1ccccc1)C2	101496880	FUKUOHMBJCBCQJ-MHAIZMEMSA-N	285.391	4.010	50	40	CIGB	
CC(C)(CCl)C(=O)c1ccc(C(C)(C)C)cc1	575357388	BVGLUWDTRQGHSA-UHFFFAOYSA-N	252.785	4.432	50	40	CIGB	
Cc1ccccc1C(=O)NN=C1CCC(C(C)(C)C)CC1	5620215	ZWDSEFJZKXACOK-UHFFFAOYSA-N	286.419	4.317	50	40	CIGB	
CN(C)c1ccc(/C=C/C=C(\C#N)c2ccccc2)cc1	1642481	PZOBYPZHMFNXCV-ZOQHSEBNSA-N	274.367	4.373	50	40	CIGB	
N#C/C(=C\c1ccccc1)C(=O)Nc1cccc2ccccc12	5772031	CJWYWSMMENLVKX-GHRIWEEISA-N	298.345	4.385	50	40	CIGB	
CCc1cccc2c(CCO[Si](C)(C)C)c[nH]c12	195938463	RIGAHQGCFQYKAL-UHFFFAOYSA-N	261.441	4.124	50	40	CIGB	
CC1=CC[C@@H](Br)C(C)(C)[C@]12CC[C@@]1(C)O[C@@H]1C2	104027490	VPLRWHUXYUWXPS-GBOPCIDUSA-N	299.252	4.454	50	40	CIGB	
CC(C)CN(CC(C)C)C(=O)c1ccc(CCl)cc1	36199471	SHTAYBSNGHDKOE-UHFFFAOYSA-N	281.827	4.180	50	40	CIGB	
N#CCOc1ccccc1/C=C(/C#N)c1cccc(Cl)c1	408598635	GSXLFLRGNJQDPN-GDNBJRDFSA-N	294.741	4.307	50	40	CIGB	
N#C/C(=C/c1ccccc1)c1ccc(C(F)(F)F)cn1	82076927	WYVNGMSWRGXNLI-WQLSENKSSA-N	274.245	4.165	50	40	CIGB	
O=C1[C@H](Cl)CCCCCCCCC[C@H]1Cl	100740511	MEHFXKFLCAZPSE-GHMZBOCLSA-N	251.197	4.295	50	40	CIGB	
Cc1ccc(/C(=C/C=C(C#N)C#N)Nc2ccccc2)cc1	68390	IAXUZJPRTPVLDC-UNOMPAQXSA-N	285.350	4.422	50	40	CIGB	
Cc1ccc2c(c1)C(=C(C#N)C#N)C=C(c1ccccc1)O2	148583	KGYOHJKFHJBNAZ-UHFFFAOYSA-N	284.318	4.229	50	40	CIGB	
C=C1CC[C@@H](Br)C(C)(C)[C@]12CC=C(C)C(=O)C2	5427221	LNWRUOUACRHZTL-HIFRSBDPSA-N	297.236	4.422	50	40	CIGB	biogenic
O=C(Cl)/C=C/c1cccc(OCc2ccccc2)c1	61997441	ZNGUFVKDAPAYCQ-MDZDMXLPSA-N	272.731	4.044	50	40	CIGB	
COc1cccc(/C=C(\C#N)c2ccc(Cl)cc2)c1	76540369	FKOKURQEFFZMHX-NTEUORMPSA-N	269.731	4.413	50	40	CIGB	
O=C(CCCCCCl)c1ccccc1Br	2567555	RDHSUBXPZQADSR-UHFFFAOYSA-N	289.600	4.431	50	40	CIGB	
CC(C)(C)c1ccc(C(=O)N/N=C/[C@H]2C[C@H]3CC[C@H]2C3)cc1	102406570	JBLDEBBIOOAUSQ-BNEJZKKJSA-N	298.430	4.136	50	40	CIGB	
N#C/C(=C/C=C\c1ccccc1)c1ccc([N+](=O)[O-])cc1	17004729	QNCCJFFKMYHSBA-HASPRUBHSA-N	276.295	4.215	50	40	CIGB	
CC(C)=NNC(=O)c1ccc(CSc2ccccc2)cc1	408767817	PACSFIWNGLAUGK-UHFFFAOYSA-N	298.411	4.105	50	40	CIGB	
N#C/C(=C/Nc1ccccc1)c1nc2cc(Cl)ccc2o1	5338359	VRBWMPTVEFTMMI-KHPPLWFESA-N	295.729	4.458	50	40	CIGB	
CCN(CC)c1ccc(/C=C(\C#N)c2nc(C)cs2)cc1	8079304	FLMQFMBKXXOAKG-XNTDXEJSSA-N	297.427	4.362	50	40	CIGB	
CCCCCCOc1ccccc1C=C(C#N)C#N	59399051	VOLACYHKXTUAIZ-UHFFFAOYSA-N	254.333	4.076	50	40	CIGB	
Cc1ccc(NC(=O)C(C#N)=C2CCCCC2)cc1Cl	16312900	OIKIKBBGHDUECZ-UHFFFAOYSA-N	288.778	4.371	50	40	CIGB	
O=C(NCCCl)NC1CCCCCCCCCCC1	4919283	DJWXJGZHOSQZBT-UHFFFAOYSA-N	288.863	4.198	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)cc1)Cn1cnc2ccccc21	408691534	CJYLIZKPMNINPJ-ZROIWOOFSA-N	293.757	4.297	50	40	CIGB	
COc1ccc2ccccc2c1C(=O)C(C)(C)CCl	575358549	QNDJZAKZNGQGPT-UHFFFAOYSA-N	276.763	4.296	50	40	CIGB	
FC(F)c1ccc(CBr)cc1Br	238697164	DUQTYBCYWGZLIP-UHFFFAOYSA-N	299.940	4.282	50	40	CIGB	
CC(C)(C)[Si](C)(C)O[C@@H]1C(=O)C[C@@H]2CCCC[C@H]21	263601285	KYPONAADTFFCCW-SCRDCRAPSA-N	268.473	4.156	50	40	CIGB	
CCc1ccc(/C=C(/C#N)c2ccc(C(=O)O)cc2)cc1	408542492	LVNNCIHRCNDJFV-BOPFTXTBSA-N	277.323	4.011	50	40	CIGB	
CC[Si](CC)(CC)O[C@@H](C#N)c1ccc2c(c1)OCO2	195760075	REVHQYYLIBDFLC-HNNXBMFYSA-N	291.423	4.002	50	40	CIGB	
Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccccc1Cl	409063782	NGVPPSGLXWJJRV-UHFFFAOYSA-N	281.746	4.178	50	40	CIGB	
O=C(Cl)c1ccc(-c2ccc(Cl)cc2)cc1	2510669	YKQYDMMGXFPAEB-UHFFFAOYSA-N	251.112	4.386	50	40	CIGB	
CCO[Si](CC[C@@H](C)CC(C)(C)C)(OCC)OCC	575182317	ZXATYMCJTAHXAX-CQSZACIVSA-N	290.520	4.497	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1ccc(F)cc1C(F)(F)F	575360918	LVQUDNWRDQGHCU-SECBINFHSA-N	268.637	4.045	50	40	CIGB	
C/C(=N\NC(=O)c1ccc2ccccc2c1)c1cccs1	15933743	CAFXEPQMHNKEOB-LDADJPATSA-N	294.379	4.055	50	40	CIGB	
O=[N+]([O-])c1ccc(S[C@@H]2[C@@H](Cl)[C@@H]3CC[C@@H]2C3)cc1	100697005	ZGDCSEUAGPTHBJ-PNZRWIHMSA-N	283.780	4.093	50	40	CIGB	
C[C@H]1CC(C)(C)N(C(=O)CCCCl)c2ccccc21	223239956	HIHLRQUSEOSZEH-LBPRGKRZSA-N	279.811	4.324	50	40	CIGB	
CCc1ccccc1C(=O)CCCCCBr	394579388	UJMGYBVGVJQTCF-UHFFFAOYSA-N	283.209	4.387	50	40	CIGB	
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1	53909	FOORLSCUARJPCY-UKTHLTGXSA-N	284.702	4.312	50	40	CIGB	
COC(=O)c1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1	1594903	XTKGRYAVSHVIFY-XNTDXEJSSA-N	297.741	4.191	50	40	CIGB	
CC(C)(C)c1ccc(SC(=O)NCCCl)cc1	1614897	PHNCROVLUXLAJB-UHFFFAOYSA-N	271.813	4.025	50	40	CIGB	
C[C@@H](Cc1ccccc1)N(CCCl)Cc1ccccc1	31923762	BQFDBRUUSLIJHQ-INIZCTEOSA-N	287.834	4.359	50	40	CIGB	
COc1ccc2c(C(=O)Cl)cc(-c3ccccc3)nc2c1	34421531	VQPZXHKKSOVFCH-UHFFFAOYSA-N	297.741	4.289	50	40	CIGB	
C[C@H](c1ccc(CBr)cc1)C(F)(F)F	72265657	VFPRVIMDPZDJIA-SSDOTTSWSA-N	267.088	4.247	50	40	CIGB	in-vitro
CC(C)(CCl)C(=O)c1cc(Br)ccc1F	308790350	ICKMLJGROTUBEF-UHFFFAOYSA-N	293.563	4.036	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)[C@@H](C)Cl)c2cc(C)ccc21	539031	QPBFVFAHAXZNHJ-GFCCVEGCSA-N	277.795	4.151	50	40	CIGB	
Cc1cc(/C=C(/C#N)c2ccc(F)cc2)cc(C)c1O	6424914	BJODXYGFMRIMTE-DHDCSXOGSA-N	267.303	4.212	50	40	CIGB	
Cc1ccc(-n2c(C)cc(C=C(C#N)C#N)c2C)cc1C	21269987	NQEDMMKXAXHWAY-UHFFFAOYSA-N	275.355	4.142	50	40	CIGB	
Cc1cc(CBr)cc(C(F)(F)F)c1F	91251925	YMILKGXWAUIFCT-UHFFFAOYSA-N	271.051	4.048	50	40	CIGB	
Fc1c(F)c(C(F)(F)F)c(F)c(F)c1CCl	2525770	LXQPOEOIIDQDDB-UHFFFAOYSA-N	266.543	4.001	50	40	CIGB	
CC(=O)[C@@H]1CCC[C@]23C[C@H](C[C@H]12)C(C)(C)[C@@H]3Br	5103443	AMHKEQXMSHJZFQ-AIUMHDJVSA-N	299.252	4.191	50	40	CIGB	
Cc1ccc([S@@](=O)[C@@H](C)[C@H](Cl)c2ccccc2)cc1	5438787	GJQTXBIGYCOOQE-IYJAJMOOSA-N	292.831	4.471	50	40	CIGB	
O=C(NN=C1CCCCCCC1)[C@H]1C[C@@H]1c1ccccc1	5947857	RLMYTCAUISMUHU-SJORKVTESA-N	284.403	4.007	50	40	CIGB	
Fc1c(Cl)ccc(Cl)c1CBr	71867255	RXWLZGRXMKRFEH-UHFFFAOYSA-N	257.917	4.027	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1	33482185	UPACNTBISATNES-JYRVWZFOSA-N	284.702	4.312	50	40	CIGB	
Cc1ccccc1-c1cc(C(=O)Cl)c(C)c(C)n1	685936824	BPGUPYBDKURVLR-UHFFFAOYSA-N	259.736	4.053	50	40	CIGB	
C=C(C)[C@H]1CC=C(C)/C(=N/NC(=O)Nc2ccccc2)C1	173941	DIYABMZWGORTCI-XZKWLNOSSA-N	283.375	4.097	50	40	CIGB	
ClC[C@H](Cl)CCCC[C@@H](Cl)CCl	2539162	HSMSIETXIWFBCT-HTQZYQBOSA-N	252.012	4.239	50	40	CIGB	
C[C@@H]1CCc2nc(/C(C#N)=C/c3ccccc3)sc2C1	5445816	QUJOUODEMJMBCM-HLVNSREUSA-N	280.396	4.332	50	40	CIGB	
CCc1nc(/C(C#N)=C\c2cccs2)sc1C	48355022	PMBVCKLADCSXEP-YFHOEESVSA-N	260.387	4.140	50	40	CIGB	
ClC(Cl)(Cl)C1[C@@H]2CCC[C@H]1C2Br	49581280	CWFHOFFNQZOCSF-DPTVFECHSA-N	292.431	4.166	50	40	CIGB	
CC(C)(CCl)C(=O)c1cc(F)cc(C(F)(F)F)c1	575361355	YTVXGVFCZMEPFC-UHFFFAOYSA-N	282.664	4.292	50	40	CIGB	
CCO[C@@H](CC(F)(F)F)O[Si](CC)(CC)CC	627281313	NEORGUDHJLFRHC-SNVBAGLBSA-N	272.383	4.323	50	40	CIGB	
O=C(Cl)c1nc(Cl)c(Cl)c(Cl)c1Cl	3882843	RPBUWNXYNYVENO-UHFFFAOYSA-N	279.337	4.074	50	40	CIGB	
N#C/C=C(/NCc1ccc(Cl)cc1)c1ccc(F)cc1	5264199	RPBUMQOSGIKQJI-CXUHLZMHSA-N	286.737	4.133	50	40	CIGB	
CC/C(=N\NC(=O)C1CCCCC1)c1ccc(Cl)cc1	17023129	DEFXSFGDEONQEZ-OBGWFSINSA-N	292.810	4.151	50	40	CIGB	
C/C(=N\NC(=O)c1ccc(C)o1)c1ccc(C(C)(C)C)cc1	409372570	MTJNEHNBZFTPNH-CPNJWEJPSA-N	298.386	4.040	50	40	CIGB	
N#CC(C(=O)Nc1ccc(Cl)c(Cl)c1)=C1CCCC1	17023659	LJBGYHPWEKUYRP-UHFFFAOYSA-N	295.169	4.326	50	40	CIGB	
COc1ccc2cc(C(=O)C(C)(C)CCl)ccc2c1	575358160	AWPABDYWGMFWKC-UHFFFAOYSA-N	276.763	4.296	50	40	CIGB	
C[C@H](Cl)C(=O)Nc1c(Cl)cc(Cl)cc1Cl	3319082	YYJAYGFCLLJTMV-BYPYZUCNSA-N	286.973	4.213	50	40	CIGB	
Cc1ccc2cc(CCCl)c(Cl)nc2c1C	5592240	PTEZZCNKIIJTDL-UHFFFAOYSA-N	254.160	4.286	50	40	CIGB	
CCOc1cc(/C=C/C#N)ccc1OCc1cccc(F)c1	6844859	PYFUFGGPUJFQBL-GQCTYLIASA-N	297.329	4.340	50	40	CIGB	
N#CCCn1cc(/C=C(\C#N)c2ccccn2)c2ccccc21	7155348	BSLGKRRIYFTQTO-NTCAYCPXSA-N	298.349	4.014	50	40	CIGB	
C[C@H]1CCc2nc(/C(C#N)=C\c3ccc(F)cc3)sc2C1	96835570	SWUFFEUWNXPVQE-KWJWQAOWSA-N	298.386	4.471	50	40	CIGB	
CC(C)c1cccc(C(C)C)c1NC(=O)[C@H](C)Cl	95348820	DOTUEOIGCYPJMV-NSHDSACASA-N	267.800	4.499	50	40	CIGB	
Cc1ccc(N/C=C(\C#N)C(=O)c2ccc(Cl)cc2)cc1	102902983	NEELNSRWDIMLCG-SDNWHVSQSA-N	296.757	4.351	50	40	CIGB	
N#CC(C#N)=C1C=C(c2ccccc2)OC2=C1CCCC2	567632	FAEIGQVFLSDLHW-UHFFFAOYSA-N	274.323	4.230	50	40	CIGB	
N#C/C(=C1/C=C/C(=N/O)C(Cl)=C1Cl)c1ccccc1	4582552	KDHDVBPJWGLFSB-DNUBFSQISA-N	291.137	4.053	50	40	CIGB	
Cc1ccc(C)c(-n2c(C)cc(C(=O)CCl)c2C)c1	20284778	YXSCXFKTLKMZBZ-UHFFFAOYSA-N	275.779	4.132	50	40	CIGB	
CCOc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409391678	JJONQNGTOSVMCM-GDNBJRDFSA-N	267.303	4.289	50	40	CIGB	
CCOc1ccc(/C=C(\C#N)C(=O)c2sccc2C)cc1	44028435	XNFRBKKEWJXVNZ-GXDHUFHOSA-N	297.379	4.245	50	40	CIGB	
N#C/C(=C\c1ccc(C#N)cc1)c1nc2ccccc2s1	4323977	XLLYYNAEBQWPPK-NTEUORMPSA-N	287.347	4.232	50	40	CIGB	
O=C(NN=C1CCCCCC1)C12CC3CC(CC(C3)C1)C2	4520504	CDVUQNVHCUDTPT-UHFFFAOYSA-N	288.435	4.029	50	40	CIGB	
COc1ccc(OC)c(/C=C(/C#N)c2cccc(Cl)c2)c1	408598679	IFKLMMPDGHREEA-ZSOIEALJSA-N	299.757	4.421	50	40	CIGB	
C=CC[C@H]1C(C=O)=C(c2ccccc2)Oc2ccccc21	273301	LOENJEOPNFVNMJ-OAHLLOKOSA-N	276.335	4.349	50	40	CIGB	
Cc1ccc2c(c1)N(C(=O)[C@@H](C)Cl)C(C)(C)C[C@@H]2C	545182	XMHBTOZLIHZVSP-NWDGAFQWSA-N	279.811	4.241	50	40	CIGB	
N#CSCc1cc(Cl)c(CSC#N)cc1Cl	1606889	QDDBNZDOOLQRJO-UHFFFAOYSA-N	289.212	4.422	50	40	CIGB	
N#C/C(=C\c1c[nH]c2ccccc12)c1ccc(C#N)cc1	2864254	YCBAYJHQYCKAPS-OQLLNIDSSA-N	269.307	4.104	50	40	CIGB	
COc1ccc(/C=C(/C#N)c2cccc(Cl)c2)c(OC)c1	12366732	COESQJXIUTZPMA-ZSOIEALJSA-N	299.757	4.421	50	40	CIGB	
O=C(CCCCCl)c1cc(F)cc(C(F)(F)F)c1	575360503	FGUZIZBKZVGSFA-UHFFFAOYSA-N	282.664	4.436	50	40	CIGB	
CCCCOc1cccc(-c2cnc(CCl)o2)c1	72220113	WUBNUIBHFSRDQE-UHFFFAOYSA-N	265.740	4.259	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1c(Cl)cccc1Cl	307187832	WICGNVXDJSYRFP-ZCFIWIBFSA-N	251.540	4.194	50	40	CIGB	
Nc1ccc(CCl)cc1Cc1c(O)ccc2ccccc12	1594255	LNWXCFDAXKSKEU-UHFFFAOYSA-N	297.785	4.457	50	40	CIGB	
Cc1ccccc1NC(=O)C(C#N)=C1CCCCCCC1	17008861	BHIAVLFOJXDMLV-UHFFFAOYSA-N	282.387	4.498	50	40	CIGB	
CC(C)(CCl)C(=O)c1ccccc1C(F)(F)F	575358829	GEQBPIFWJVNAME-UHFFFAOYSA-N	264.674	4.153	50	40	CIGB	
N#C/C(=C/c1ccc(N2CCCC2)cc1)c1ccc(F)cc1	567370	LVLUBIKTTOATBZ-LGMDPLHJSA-N	292.357	4.490	50	40	CIGB	
N#C/C(=C/c1cccc(O)c1)c1cccc(Cl)c1	31934947	YQHGJDPRIKDOSG-QPEQYQDCSA-N	255.704	4.110	50	40	CIGB	
Cc1cc(C)cc(NC(=O)c2ccc(CCl)cc2)c1	36929989	QANLKABVIUMGAJ-UHFFFAOYSA-N	273.763	4.295	50	40	CIGB	
BrCCc1cccc(Oc2ccccc2)c1	82955097	AGZTWRYOPSZJII-UHFFFAOYSA-N	277.161	4.416	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)CCl)c2cc(Cl)ccc21	223823352	PXVDWRCBDFEHQY-UHFFFAOYSA-N	284.186	4.107	50	40	CIGB	
Cc1ccc(C#CC(C)(C)O[Si](C)(C)C)cc1C	575180724	WRUFTDWSXDGVJH-UHFFFAOYSA-N	260.453	4.285	50	40	CIGB	
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C)s2)c(C)c1	2632524	NULNUEGGLRHZBP-NTEUORMPSA-N	296.395	4.219	50	40	CIGB	
CC(C)[C@H]1CC[C@H](C)C[C@@]12O[C@H](CCl)CS2	4775509	BLLNAFYATKPPPN-LOWDOPEQSA-N	262.846	4.146	50	40	CIGB	
CCc1ccc2[nH]cc(CCCBr)c2c1	77596680	REODJZFQZCWCND-UHFFFAOYSA-N	266.182	4.058	50	40	CIGB	
Cc1ccc(N/C=C(\C#N)c2nc3ccccc3[nH]2)cc1C	5322831	MRRPEOVOZRIVQC-SDNWHVSQSA-N	288.354	4.156	50	40	CIGB	
BrCc1cccc(-c2ccsc2)c1	12370363	VCKUVGQHVFDLFU-UHFFFAOYSA-N	253.164	4.310	50	40	CIGB	
C[C@H](CBr)Oc1cccc2ccccc12	41379935	ZJPSGMZONZUEGH-SNVBAGLBSA-N	265.150	4.002	50	40	CIGB	
COC(=O)CCCCCCCC[C@H](F)CBr	98174852	CPOFCYNICZUBOK-NSHDSACASA-N	297.208	4.013	50	40	CIGB	
Cc1nc2ccccc2c2c1C[C@@H](C(Cl)Cl)S2	290726	VCZIXBQSKLUOEG-NSHDSACASA-N	284.211	4.364	50	40	CIGB	
N#C/C(=C/c1ccccc1)c1nc2ccccc2s1	6258858	UUPWGOWJOMCZDQ-RAXLEYEMSA-N	262.337	4.360	50	40	CIGB	
N#C/C(=C/c1ccco1)c1nc(-c2ccccc2)cs1	33391310	SSRQBWIPDFIOQZ-LCYFTJDESA-N	278.336	4.467	50	40	CIGB	
N#C/C(=C/C=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1	16667921	QNCCJFFKMYHSBA-QSJINSDNSA-N	276.295	4.215	50	40	CIGB	
ClC/C=C/c1cccc2nc3ccccc3nc12	85390700	YCVLSOCSRXJJRA-GQCTYLIASA-N	254.720	4.035	50	40	CIGB	
CC(C)(C)C(=O)/C(C#N)=C/c1ccc(N2CCCCC2)cc1	2381072	OQRUTNDVPVVZJF-DTQAZKPQSA-N	296.414	4.199	50	40	CIGB	
O=C(Nc1ccc(F)c(Cl)c1)c1ccc(CCl)cc1	37343222	PGJAMDJLVVHIBI-UHFFFAOYSA-N	298.144	4.470	50	40	CIGB	
N#C/C(=C\c1cc(Cl)cc(Cl)c1)c1ccccn1	5594466	BBOIWJQVQAPMRY-VZUCSPMQSA-N	275.138	4.453	50	40	CIGB	
CCC(C)(C)C1CCC(=NNC(=O)c2ccoc2C)CC1	5868830	BMUBZZVUDGFGAV-UHFFFAOYSA-N	290.407	4.300	50	40	CIGB	
C[C@@H](Cl)c1nc(-c2cccc(C(F)(F)F)c2)no1	9256659	GORFQJZNXKXWST-ZCFIWIBFSA-N	276.645	4.055	50	40	CIGB	
N#CC(=C1CCCC1)c1nc(-c2ccc(O)cc2O)cs1	9745664	SLOOCPIDYNTTNY-UHFFFAOYSA-N	298.367	4.072	50	40	CIGB	
Br[C@H]1c2ccccc2-c2nc3ccccc3nc21	1580674	UBPPGLCTLUBYDG-ZDUSSCGKSA-N	297.155	4.095	50	40	CIGB	
BrCc1ccccc1-c1cccs1	3880908	IJNVNLWIQXMBPA-UHFFFAOYSA-N	253.164	4.310	50	40	CIGB	
ClCCCCn1cnc2cc(Cl)c(Cl)cc21	12999925	SHXYBZVTARQFCP-UHFFFAOYSA-N	277.582	4.362	50	40	CIGB	
ClC1=C[C@H]2C[C@@H]([C@@H]1Cl)[C@H]1C[C@H]3[C@H]([C@@H]21)C3(Cl)Cl	217371190	YBIOOWRLJAZNJQ-SIWHGWMBSA-N	298.040	4.422	50	40	CIGB	
C=Cc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	575359049	PVWKFASRWCEDJN-OAHLLOKOSA-N	256.732	4.492	50	40	CIGB	
Cc1csc(/C(C#N)=C\c2cc3ccccc3o2)n1	96931610	VULDJOVMSHMPQV-GHXNOFRVSA-N	266.325	4.262	50	40	CIGB	
IC[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	71254600	ADYQLAVZKBOMMR-OUAUKWLOSA-N	278.177	4.028	50	40	CIGB	
Cc1cccc(C)c1P(=O)(Cl)c1c(C)cccc1C	137171484	WNAXDEIPNWZUPQ-UHFFFAOYSA-N	292.746	4.388	50	40	CIGB	
CC1CCC(=NNC(=O)c2ccc(C(C)(C)C)cc2)CC1	4113307	APJRWRTVFMKVOG-UHFFFAOYSA-N	286.419	4.280	50	40	CIGB	
N#C/C(=C/C=C/c1ccccc1)c1ccc(C#N)cc1	33329408	LRUVGIQDMPPLDU-DFBITEFZSA-N	256.308	4.179	50	40	CIGB	
COc1ccc(S(F)(F)(F)(F)F)cc1C(=O)O	97949962	STKWSTMSPXNSCO-UHFFFAOYSA-N	278.198	4.051	50	40	CIGB	
BrCc1ccc(-c2cccs2)cc1	4277264	ZHUUJVAVOVMLCK-UHFFFAOYSA-N	253.164	4.310	50	40	CIGB	
Cc1ccc([S@](=O)[C@H](C)[C@H](Cl)c2ccccc2)cc1	5438793	GJQTXBIGYCOOQE-AZOIQLNYSA-N	292.831	4.471	50	40	CIGB	
O=C(NN=C1CCCCCCC1)c1ccccc1Cl	6672694	DIPLBTFDOWKUGS-UHFFFAOYSA-N	278.783	4.170	50	40	CIGB	
N#C/C(=C/c1cc(Cl)cc(Cl)c1)c1ccccn1	31853050	BBOIWJQVQAPMRY-WZUFQYTHSA-N	275.138	4.453	50	40	CIGB	
Cc1oc(-c2cccc(C(F)(F)F)c2)nc1CCl	39044656	DAIJRQFQVXPBCI-UHFFFAOYSA-N	275.657	4.408	50	40	CIGB	
Cc1cc2c(cc1C=C(C#N)C#N)[C@H](C)CC(C)(C)N2C	113777630	MHEWKABGDDPACU-CYBMUJFWSA-N	279.387	4.148	50	40	CIGB	
CCOc1cccc(/C=C(\C#N)c2ccc(OC)cc2)c1	408580173	AXKOKHJURRSZHX-LFIBNONCSA-N	279.339	4.158	50	40	CIGB	
O=C(CCl)N(c1ccccc1)c1c[nH]c2ccccc12	333886	RUDVYHQSPGKLTL-UHFFFAOYSA-N	284.746	4.071	50	40	CIGB	
COc1cc(C(=O)[C@@H](Cl)c2ccccc2)cc(F)c1F	575358162	LYWPQJRXLRNNQD-ZDUSSCGKSA-N	296.700	4.136	50	40	CIGB	
Cc1ccc(/C(=C/C=C(C#N)C#N)N2CCCCCC2)cc1	6922743	YJUVOMOJFSGMSM-ODLFYWEKSA-N	291.398	4.185	50	40	CIGB	
O=C=Nc1ccc(SC(F)(F)Cl)c(Cl)c1	60192394	YLQHDPSAOVNHSG-UHFFFAOYSA-N	270.087	4.189	50	40	CIGB	
O=C(Cl)C1(c2cccc(Br)c2)CCCC1	196641705	NDMRLHAWDXPQSK-UHFFFAOYSA-N	287.584	4.026	50	40	CIGB	
COc1ccc(-c2ccc(C=C(C#N)C#N)o2)cc1Cl	4673389	ATBXNPYHEFQDQY-UHFFFAOYSA-N	284.702	4.039	50	40	CIGB	
O=C(NN=C1CCCCCCC1)[C@@H]1C[C@H]1c1ccccc1	5947715	RLMYTCAUISMUHU-DLBZAZTESA-N	284.403	4.007	50	40	CIGB	
Cc1ccccc1NC(=O)/C(C#N)=C\c1cccc(Cl)c1	213902405	GEFLASUSNOKHFU-ZROIWOOFSA-N	296.757	4.194	50	40	CIGB	
CCOc1ccccc1/C=C(\C#N)C(=O)c1sccc1C	44028434	XKCPQHCBBZLZNN-GXDHUFHOSA-N	297.379	4.245	50	40	CIGB	
Cc1cc(CBr)cc(C)c1CBr	3130542	OJXMOPVOQHEPLD-UHFFFAOYSA-N	292.014	4.093	50	40	CIGB	
CCCC1CCC(=NNC(=O)c2ccccc2C)CC1	5792158	PAQDBIADXDFWAV-UHFFFAOYSA-N	272.392	4.071	50	40	CIGB	
O=Cc1ccc2c(c1)CCc1ccccc1N2CCCCl	44136108	AAKKLVKYXRKPTL-UHFFFAOYSA-N	299.801	4.365	50	40	CIGB	in-vitro
CCn1c(C)cc(/C=C(/C#N)c2ccc(F)cc2)c1C	96470030	KPMYDFFMQGYLMB-YBEGLDIGSA-N	268.335	4.328	50	40	CIGB	
Cc1cc(C(=O)CCCCCBr)ccc1F	382696219	KVYPVYWLHMNRRE-UHFFFAOYSA-N	287.172	4.272	50	40	CIGB	
O=C/C(=C\Nc1cccc(Cl)c1)c1nc2ccccc2o1	3021204	LSVGAUSKQOOZBQ-PKNBQFBNSA-N	298.729	4.133	50	40	CIGB	
CCn1c(/C(C#N)=C/c2ccccc2)nc2ccccc21	4046281	BBWNAHHMPCGFDM-NTCAYCPXSA-N	273.339	4.120	50	40	CIGB	
CCCC(CCC)=NNC(=O)c1cc2ccccc2cc1O	4156214	IYLGYJLUPGPECX-UHFFFAOYSA-N	298.386	4.231	50	40	CIGB	
C/C(=N\NC(=O)c1cccs1)c1cccc2ccccc12	5030645	CAJWGOCUAQDHAL-LDADJPATSA-N	294.379	4.055	50	40	CIGB	
CC[C@H](C)Oc1cccc(-c2cnc(CCl)o2)c1	72220115	RHEYCVIIKKRMGJ-JTQLQIEISA-N	265.740	4.258	50	40	CIGB	
N#C/C(=C\c1ccc(Br)o1)c1ccccc1	76540290	DRKATMACQRCSGR-DHZHZOJOSA-N	274.117	4.106	50	40	CIGB	
CCc1ccc(NC(=O)/C(C#N)=C\c2ccc(C)cc2)cc1	212120936	HSSXBSJZXOIFPI-ATVHPVEESA-N	290.366	4.103	50	40	CIGB	
C=C(C)[C@@H]1CC=C(C)/C(=N/NC(=O)Nc2ccccc2)C1	173936	DIYABMZWGORTCI-RKDSPFTASA-N	283.375	4.097	50	40	CIGB	
Cc1ccc(-c2ccc(/C=C(/C#N)C(=O)OC(C)C)o2)cc1	44932778	FSYANOJRDCRIJR-GDNBJRDFSA-N	295.338	4.114	50	40	CIGB	
COc1cc(C)c(/C=C(/C#N)c2ccc(F)cc2)cc1OC	107856276	RCUVHLUMUCDXNA-DHDCSXOGSA-N	297.329	4.216	50	40	CIGB	
Cc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1F	126993801	RDMJULXUQJTFPV-AWEZNQCLSA-N	262.711	4.297	50	40	CIGB	
COc1ccc(C)cc1C(=O)[C@@H](Cl)c1ccccc1	127063746	CZFQWCXMMBDJGC-HNNXBMFYSA-N	274.747	4.166	50	40	CIGB	
CCCCCCOc1ccc(C=C(C#N)C#N)cc1	6397175	QVODZRNOKNMTKM-UHFFFAOYSA-N	254.333	4.076	50	40	CIGB	
N#C/C(=C\c1ccc(F)cc1)c1ccc2ccccc2n1	40138995	NEYDWOLCVMZPKD-RVDMUPIBSA-N	274.298	4.438	50	40	CIGB	
Cc1cc(F)ccc1C(=O)[C@@H](Cl)c1ccccc1	127234581	IOESBPVTYLIXMJ-AWEZNQCLSA-N	262.711	4.297	50	40	CIGB	
CC[C@H](Cl)C(=O)c1cc(F)cc(C(F)(F)F)c1	575361019	NRYFKGAWTJOZNU-VIFPVBQESA-N	268.637	4.045	50	40	CIGB	
CCC(/C=C/c1ccccc1)=N/NC(=O)c1ccc(C)cc1	5664133	VVDSPBGRLRNFRM-NBINLSMTSA-N	292.382	4.204	50	40	CIGB	
CCCC1CCC(=NNC(=O)c2c[nH]c3ccccc23)CC1	6039478	BMNFNAQXKBYDCT-UHFFFAOYSA-N	297.402	4.244	50	40	CIGB	
C[C@@H](Cl)C(=O)c1cccc(OCc2cccc(F)c2)c1	575357346	HSPOXJLFHOGABA-LLVKDONJSA-N	292.737	4.215	50	40	CIGB	
O=C(Cl)c1ccc(OCc2ccc(F)cc2)c(Cl)c1	217706656	SJKGQQHARCWPDS-UHFFFAOYSA-N	299.128	4.437	50	40	CIGB	
CC1=CC(=C(C#N)C#N)C=C(C)N1c1ccc(C)c(C)c1	1463391	PVEWOBXANDRNRK-UHFFFAOYSA-N	275.355	4.275	50	40	CIGB	
O=C(CCCl)c1ccc(Oc2ccccc2)cc1	1668586	FDWKFEQMHRYSQH-UHFFFAOYSA-N	260.720	4.291	50	40	CIGB	
N#CC(=C1C=CC(=NO)C=C1)c1cccc2ccccc12	5742462	LDOFYDOKXUBHHJ-UHFFFAOYSA-N	272.307	4.073	50	40	CIGB	
O=C(c1cc(F)c(F)c(F)c1)[C@@H](Cl)c1ccccc1	127062360	HRYGNLFYZBSXBW-LBPRGKRZSA-N	284.664	4.267	50	40	CIGB	
CC(C)(C)CN(C(=O)CCl)c1ccc2ccccc2c1	199758391	JMPDMVHUTQSTPG-UHFFFAOYSA-N	289.806	4.458	50	40	CIGB	
C[C@@H](Cl)c1nc2scc(-c3cccs3)c2c(=O)[nH]1	3336160	AKCGLKHQCNFVEQ-ZCFIWIBFSA-N	296.804	4.013	50	40	CIGB	
Clc1sc(Br)cc1CBr	71973417	RKFLERACBBNACC-UHFFFAOYSA-N	290.407	4.059	50	40	CIGB	in-vitro
N#C/C(=C/c1ccc(Cl)cc1)c1cccc(C#N)c1	107716591	FAYKKFPLFADQQJ-NVNXTCNLSA-N	264.715	4.276	50	40	CIGB	
C[C@H]1CC(C)(C)N(C(=O)CCl)c2cc(Cl)ccc21	223826505	LZHJABUGPWFXHD-VIFPVBQESA-N	286.202	4.198	50	40	CIGB	
CC1CCC(=C(C#N)C(=O)Nc2cccc(Cl)c2)CC1	233401	YSOJKPRPOVGNOM-UHFFFAOYSA-N	288.778	4.309	50	40	CIGB	
CCC(/C=C/c1ccccc1)=N\NC(=O)c1ccc(C)cc1	16942845	VVDSPBGRLRNFRM-YYLGYHFDSA-N	292.382	4.204	50	40	CIGB	
Cc1ccc(SSCCCCC[S@](=O)O)cc1	17190091	JJNGAWXHHPBNFM-UHFFFAOYSA-N	290.475	4.127	50	40	CIGB	
Cc1ccccc1-c1noc(/C(C#N)=C\c2ccsc2)n1	96021616	UFMPKKOBDWVSEC-JYRVWZFOSA-N	293.351	4.171	50	40	CIGB	
N#C/C(=C/c1cccnc1)c1nc2cc(Cl)ccc2s1	96998061	HDCJZVGNMVNTFQ-WDZFZDKYSA-N	297.770	4.409	50	40	CIGB	
N#C/C(=C/c1cccs1)C(=O)c1c[nH]c2cc(F)ccc12	98008693	CMNUSLNIXMEWBP-POHAHGRESA-N	296.326	4.158	50	40	CIGB	
Cc1cc(C(=O)Cl)ccc1-c1cc2ccccc2oc1=O	218726184	BEHYZQDARNQOSN-UHFFFAOYSA-N	298.725	4.147	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1ccc(OC(C)(C)C)cc1	575357541	KKMUXNWXVVSTKE-GFCCVEGCSA-N	254.757	4.064	50	40	CIGB	
CCc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409394129	WCRSDVPDLSMVOZ-YBEGLDIGSA-N	251.304	4.452	50	40	CIGB	
Cc1cccc(/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)c1	16439828	DEPLTBNDUKKFLZ-NTEUORMPSA-N	296.757	4.194	50	40	CIGB	
N#CC(C#N)=Cc1ccc(-c2cccc(Br)c2)o1	5749747	XXWOQXJJJNKXAG-UHFFFAOYSA-N	299.127	4.140	50	40	CIGB	
N#C[C@H](Cl)Cc1ccc(Cl)c(C(F)(F)F)c1	36219545	NTXRQJIIQNJFCB-SSDOTTSWSA-N	268.065	4.032	50	40	CIGB	
FC(F)(F)c1cccc2nc(CCl)sc12	95950071	QDKSMJMHAOSBIV-UHFFFAOYSA-N	251.660	4.054	50	40	CIGB	
CCCCCCCCC(=O)N/N=C(/C)Cc1ccccc1	97965607	AHFQRVHNPSACQJ-MNDPQUGUSA-N	288.435	4.472	50	40	CIGB	
C[C@H](N/C(C#N)=C(/F)c1ccccc1)c1ccccc1	100644783	KLNVDDQYFQISKH-CMTMBAJVSA-N	266.319	4.199	50	40	CIGB	
C[C@H](Br)CCc1ccccc1Br	49852972	HYWRPIJHKISWPQ-QMMMGPOBSA-N	292.014	4.165	50	40	CIGB	
Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1C	100102383	JXWBKQHWEZYINP-ZROIWOOFSA-N	254.358	4.342	50	40	CIGB	
O=C(c1ccccc1OC(F)F)[C@H](Cl)c1ccccc1	211938191	YWFWQGHVKKZKDC-CYBMUJFWSA-N	296.700	4.451	50	40	CIGB	
C/C(=N\NC(=O)[C@@H](C)Sc1ccc(C)cc1)C(C)(C)C	409110683	FXEYDZQVYZXSRL-CDWYDPPVSA-N	292.448	4.014	50	40	CIGB	
N#C/C(=C/c1cccc(Cl)c1)c1ccc2c(c1)OCO2	409366182	SVDPHCBHTLUTAF-MLPAPPSSSA-N	283.714	4.133	50	40	CIGB	
CC(C)(C)OC(=O)NN=C1CCC(C(C)(C)C)CC1	5104205	SDEIMMNFUISAGU-UHFFFAOYSA-N	268.401	4.103	50	40	CIGB	
CC(=O)[C@@H]1CCC[C@@]23C[C@H](C[C@H]12)C(C)(C)[C@@H]3Br	104134184	AMHKEQXMSHJZFQ-DKBOKBLXSA-N	299.252	4.191	50	40	CIGB	
COc1cc(/C=C/C#N)ccc1OCc1cccc(C)c1	409025519	WLZXJDZRUGUMDF-QPJJXVBHSA-N	279.339	4.119	50	40	CIGB	
ClCOc1cc(Cl)c(OCCl)cc1Cl	1763192	YRNUAXWOQNCGRT-UHFFFAOYSA-N	275.946	4.144	50	40	CIGB	
O=[N+]([O-])c1ccccc1S[C@H]1[C@@H](Cl)[C@H]2CC[C@@H]1C2	36267671	VEZUZAWGGMQDML-GAQJKIJGSA-N	283.780	4.093	50	40	CIGB	
C[C@@H]1OC2=C(C=C1O[Si](C)(C)C(C)(C)C)C(=O)CCC2	196004151	YWHGHXVZRULPKC-NSHDSACASA-N	294.467	4.318	50	40	CIGB	
C[C@H](C=O)c1ccccc1O[Si](C)(C)C(C)(C)C	1857793982	KLPXNWCCESRPHH-GFCCVEGCSA-N	264.441	4.373	50	40	CIGB	
O=C(Cl)c1cc(Cl)c(Cl)c(C(F)(F)F)c1	98210803	AIAWYNKIJWQIOE-UHFFFAOYSA-N	277.456	4.391	50	40	CIGB	
N#C/C(=C/c1cccc(O)c1)c1nc2ccccc2s1	13644036	JKAAMHSVPWCNGJ-WQLSENKSSA-N	278.336	4.066	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1c(C)c(C)c(C)c(C)c1C	575358590	HQQFVDBAQUGVOW-CYBMUJFWSA-N	252.785	4.429	50	40	CIGB	
C[C@H](Cc1ccccc1)N(CCCl)Cc1ccccc1	31923764	BQFDBRUUSLIJHQ-MRXNPFEDSA-N	287.834	4.359	50	40	CIGB	
CSc1ccc(/C=C(\C#N)C(=O)c2ccsc2)cc1	44027982	AJYLZMQBJCNRQK-MDWZMJQESA-N	285.393	4.260	50	40	CIGB	
O=P(c1ccccc1)(c1ccccc1)C1CCCCC1	100025461	ICVUZKQDJNUMKC-UHFFFAOYSA-N	284.339	4.333	50	40	CIGB	
CCc1ccc(/C=C(/C#N)c2cccc([N+](=O)[O-])c2)cc1	33529221	XLPDSYHSTASHLH-YBEGLDIGSA-N	278.311	4.221	50	40	CIGB	
FC(F)(F)c1ccc2nc(CCl)sc2c1	95950070	IXLDAGDFXYJTHI-UHFFFAOYSA-N	251.660	4.054	50	40	CIGB	
O=C(c1cc(F)c(F)cc1F)[C@@H](Cl)c1ccccc1	575362567	ZFYLOYITHLLJJZ-ZDUSSCGKSA-N	284.664	4.267	50	40	CIGB	
O=C(Cl)/C=C/c1cccc(OCc2ccccc2F)c1	218725776	QQIWUAFUXMXTAH-CMDGGOBGSA-N	290.721	4.183	50	40	CIGB	
Cc1c(C(=O)CCCCl)cccc1C(F)(F)F	575360157	GCSUORHWJMNUCF-UHFFFAOYSA-N	264.674	4.216	50	40	CIGB	
Cc1ccc(NC(=O)/C(C#N)=C\c2sccc2C)c(C)c1	212132350	OEUPMJVSUNMKSG-ZROIWOOFSA-N	296.395	4.219	50	40	CIGB	
N#C/C(=C\c1ccccc1)C(=O)Nc1ccc2ccccc2c1	5772333	ZMCFAJUZZPKOHP-LDADJPATSA-N	298.345	4.385	50	40	CIGB	
N#Cc1ccc(-c2ccccc2CBr)cc1	34571101	ATZRSESSYSPQTH-UHFFFAOYSA-N	272.145	4.120	50	40	CIGB	
O=C1OP(Cl)(Cl)(Cl)Oc2ccccc21	104358361	BFGRQMSBMOXCTD-UHFFFAOYSA-N	273.439	4.081	50	40	CIGB	
COc1ccc(/C=C(/C#N)c2cccc(F)c2)c(C)c1	409390601	GBCLHCSFFWGOFM-DHDCSXOGSA-N	267.303	4.207	50	40	CIGB	
ClC(Cl)(Cl)C1[C@H]2CCC[C@H]1C2Br	100709081	CWFHOFFNQZOCSF-HCRKAXIXSA-N	292.431	4.166	50	40	CIGB	
CC1(C)SC(N)=C(C#N)[C@H](c2ccc(Cl)cc2)S1	19204664	WQZDOUWHVOTNOT-NSHDSACASA-N	296.848	4.291	50	40	CIGB	
Cc1cccc(/C=C(/C#N)c2nc3ccc(F)cc3[nH]2)c1	408567565	OOQPVTVDNNTHCL-JYRVWZFOSA-N	277.302	4.075	50	40	CIGB	
CCCCCCCC(=O)N/N=C/C=C/c1ccccc1	3191126	KANCUROMUOFPHK-XMNGYJKSSA-N	272.392	4.162	50	40	CIGB	
O=P(F)(Oc1ccccc1)Oc1ccccc1	100432801	XFKSLARHPIQBFF-UHFFFAOYSA-N	252.181	4.222	50	40	CIGB	
C[C@@H](Cl)C(=O)c1cc(C(F)(F)F)ccc1Cl	309147153	AZPGTTCRKXZUSQ-RXMQYKEDSA-N	271.065	4.169	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1cccc(OC(F)(F)C(F)F)c1	575360367	GWASWMSWVWXISV-SECBINFHSA-N	298.663	4.123	50	40	CIGB	
C[C@@H](Cl)C(=O)c1ccc(OCc2ccccc2)cc1	36194984	KABSWBAVVVOZDJ-GFCCVEGCSA-N	274.747	4.076	50	40	CIGB	
CCCC[C@@H](CC)COC(=O)OOOC(C)(C)C	100044814	DLSMLZRPNPCXGY-LLVKDONJSA-N	262.346	4.018	50	40	CIGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccccc2Cl)cc1	5131074	DVXIMFLJHKLKJF-GXDHUFHOSA-N	296.757	4.194	50	40	CIGB	
N#CC(C(=O)Nc1ccc(Cl)cc1)=C1CCCCC1	2740411	IRBLKNWHFUTHMN-UHFFFAOYSA-N	274.751	4.063	50	40	CIGB	
Cc1cc(CCl)cnc1-c1cc(F)cc(F)c1	72233485	UJYKCZNKQPDGIO-UHFFFAOYSA-N	253.679	4.074	50	40	CIGB	
C[C@H](Cl)c1nc(-c2cccc(C(F)(F)F)c2)no1	9256658	GORFQJZNXKXWST-LURJTMIESA-N	276.645	4.055	50	40	CIGB	
O=C(Cl)c1ccc2oc(-c3cccc(F)c3)nc2c1	217712889	XHMWQHKMIBIKKI-UHFFFAOYSA-N	275.666	4.013	50	40	CIGB	
CC(C)(C)Oc1ccc(C(=O)CCCCl)cc1	575357777	QFIJPFUIQITDLH-UHFFFAOYSA-N	254.757	4.066	50	40	CIGB	
C[PH](Cc1ccccc1)(c1ccccc1)c1ccccc1	104073496	SGRBYHYUCJLSID-UHFFFAOYSA-N	292.362	4.217	50	40	CIGB	
Cl[C@H]1[C@H](Cl)c2ccccc2[C@@H](Cl)[C@H]1Cl	104177420	SLKHRJWWFSTBJC-KYXWUPHJSA-N	269.986	4.475	50	40	CIGB	
CC[C@H](Cl)C(=O)c1ccc(OC(F)(F)C(F)F)cc1	575361032	OLROSBFGMAGMQE-VIFPVBQESA-N	298.663	4.123	50	40	CIGB	
CCOc1cc(/C=C/C#N)ccc1OCc1ccccc1F	6207437	RPNPFRKRXJCLEE-AATRIKPKSA-N	297.329	4.340	50	40	CIGB	
CCCCn1c(CCCl)nc2cc(Cl)ccc21	36909367	ZVILQLOMEAIPCO-UHFFFAOYSA-N	271.191	4.271	50	40	CIGB	
O=[P@](Cl)(Nc1ccccc1)C(Cl)Cl	102130273	KHVSLZATUOTLKZ-CYBMUJFWSA-N	258.472	4.292	50	40	CIGB	
O=c1ccc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	110749838	PZSXUPSYMKIBCH-UHFFFAOYSA-N	271.210	4.186	50	40	CIGB	
ClCc1csc(COc2ccc(Cl)cc2)n1	12505220	HJYQYWHGWGIXND-UHFFFAOYSA-N	274.172	4.114	50	40	CIGB	
O=C(Cl)/C=C/c1cccc(Oc2ccccc2)c1	62715454	WEONFGFLVDTWQC-MDZDMXLPSA-N	258.704	4.258	50	40	CIGB	
Cc1c(C(=O)[C@@H](C)Cl)cccc1-c1ccccc1	575358145	AMYZJQLKYMMMHW-GFCCVEGCSA-N	258.748	4.472	50	40	CIGB	
O=C(Cl)N(Cc1ccccc1)Cc1ccccc1	39271272	XJZOWMZIBPJQLE-UHFFFAOYSA-N	259.736	4.048	50	40	CIGB	
Cl[C@H](CN1CCCCC1)[C@H](Cl)c1ccccc1	1842964	JAEXLMVYOWKEGY-ZIAGYGMSSA-N	272.219	4.060	50	40	CIGB	
N#CC1=C(/N=C/c2cc(Cl)cc(Cl)c2O)CCC1	4175853	NFOSXPJVFNPGCV-REZTVBANSA-N	281.142	4.079	50	40	CIGB	
Cn1c(-c2ccccc2)c(C=C(C#N)C#N)c2ccccc21	59386115	VFFMDQIGQDPYQM-UHFFFAOYSA-N	283.334	4.276	50	40	CIGB	
CCCCCCCCCC[S@](=O)CCCl	98008418	JOQSFTJNYOZKAH-OAHLLOKOSA-N	252.851	4.115	50	40	CIGB	
COc1cc(/C=C(\C#N)c2ccc(C)cc2)cc(Cl)c1O	560236	RJWIDCAVKGMVRD-VGOFMYFVSA-N	299.757	4.427	50	40	CIGB	
COc1ccc(/C=C(\C#N)c2nc3c(s2)CCCC3)cc1	5445485	HQGQNGUYLOQOBT-JLHYYAGUSA-N	296.395	4.095	50	40	CIGB	
Fc1cc(CBr)cc(C(F)(F)F)c1Cl	96029424	BGRNEPFKNADEQJ-UHFFFAOYSA-N	291.469	4.393	50	40	CIGB	
FC(F)(F)[C@H](C(Cl)Cl)C(Cl)(Cl)Cl	100352022	IQLJGAZAAZMRDB-PVQJCKRUSA-N	284.319	4.339	50	40	CIGB	
CC1(C)[C@H]2CC[C@]1(C)/C(=N/NC(=O)Nc1ccccc1)C2	100909961	FUKUOHMBJCBCQJ-WQUXGXPASA-N	285.391	4.010	50	40	CIGB	
O=C(c1c[nH]c2ccccc12)[C@H](Cl)c1ccccc1	3281047	ASZBJIFVTIEZFN-OAHLLOKOSA-N	269.731	4.331	50	40	CIGB	
N#CC(Sc1ccccc1)=C1SCCCS1	5947571	TVLKSYLDMKWHFO-UHFFFAOYSA-N	265.428	4.341	50	40	CIGB	
O=C(Cl)c1c(Cl)ccc(C(F)(F)F)c1Cl	71867295	GDYRVUKFWOCVKN-UHFFFAOYSA-N	277.456	4.391	50	40	CIGB	
COc1ccc2nc(-c3ccccc3)cc(C(=O)Cl)c2c1	96327341	JXANKJLPNXHURP-UHFFFAOYSA-N	297.741	4.289	50	40	CIGB	
O=C(c1cccc(OC(F)F)c1)[C@H](Cl)c1ccccc1	211915408	ROPYBVQFZXMYRE-CYBMUJFWSA-N	296.700	4.451	50	40	CIGB	
C[Si](C)(OC[C@H]1CC=CCC1)OC[C@H]1CC=CCC1	255189546	QOGJMARMEUJDNF-HOTGVXAUSA-N	280.484	4.434	50	40	CIGB	
CCCC(CCC)=NNC(=O)[C@@H](C)Sc1ccccc1	4117831	AHJAPMLQTQBLHL-CYBMUJFWSA-N	292.448	4.240	50	40	CIGB	
CSc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1	20284983	DYLLRANFUGFOCA-UHFFFAOYSA-N	293.819	4.238	50	40	CIGB	
O=[S@]1Nc2cc(/N=N\c3ccccc3)ccc2S1	104275182	JZBYPPNDBLEJSI-HWOXTHGCSA-N	275.358	4.198	50	40	CIGB	
C/C=C/P(=O)(OCCCCl)OCCCCl	1674849	KWCLOYFZYDNCEN-XNWCZRBMSA-N	275.112	4.004	50	40	CIGB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)c2ccc(C)cc2)C1	33307807	ZOEVVXCTJDPPRV-CWFNNOHCSA-N	282.387	4.013	50	40	CIGB	
N#C/C(=C/c1ccc[nH]1)c1ccc(Cl)c(Cl)c1	211928598	IJJHHDLGGYDXGD-POHAHGRESA-N	263.127	4.386	50	40	CIGB	
CCCCOc1ccc(/C=C(\C#N)c2ccccn2)cc1	5560322	PKQMJXBSFBHTCW-DTQAZKPQSA-N	278.355	4.325	50	40	CIGB	
O=C(Cl)c1cc(-c2cccs2)nc2ccccc12	6342291	BAKLRUBYYKAGAK-UHFFFAOYSA-N	273.744	4.342	50	40	CIGB	
N#C/C(=C/c1ccsc1)c1ccc2ccccc2n1	48326294	LHTOPAXAHDAELA-ZROIWOOFSA-N	262.337	4.360	50	40	CIGB	
O=C(Cl)C1(c2ccc(F)cc2Cl)CCCCC1	147706969	FDLKPAVYXLBHEP-UHFFFAOYSA-N	275.150	4.446	50	40	CIGB	
O=CC1=C(Sc2nc3ccccc3s2)CCCC1	3170404	PKFPGBQIDVVWIN-UHFFFAOYSA-N	275.398	4.415	50	40	CIGB	
BrCc1c(Br)ccc2ccccc12	57628208	ARAHGQLNFAGCFZ-UHFFFAOYSA-N	299.993	4.497	50	40	CIGB	
C[C@H](Cl)C(=O)c1cc(C(F)(F)F)ccc1Cl	309147154	AZPGTTCRKXZUSQ-YFKPBYRVSA-N	271.065	4.169	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1ccc(F)c2ccccc12	575357560	QVQPFWCVWNRGDM-GFCCVEGCSA-N	250.700	4.179	50	40	CIGB	
Cc1ccc(NC(=O)C(C#N)=C2CCCCCC2)cc1	127302	YEJWCCPITKDOCE-UHFFFAOYSA-N	268.360	4.108	50	40	CIGB	
O=C(Cl)c1ccc2nc(-c3ccccc3)sc2c1	37637251	AVDWPDNUFVFCSV-UHFFFAOYSA-N	273.744	4.342	50	40	CIGB	
Cc1cc2nc(/C(C#N)=C/c3cccc(F)c3)[nH]c2cc1C	76539006	KWHOGBWJZDLHHC-RIYZIHGNSA-N	291.329	4.383	50	40	CIGB	
CCCCCCCCCCC(=O)N/N=C/c1cccnc1	97941776	LFZDPOUXUZOREA-XDJHFCHBSA-N	289.423	4.063	50	40	CIGB	
Cc1c2c(nc3ccccc13)S[C@@H](C(Cl)Cl)C2	496023	SIGJNZNVFFSVRA-LLVKDONJSA-N	284.211	4.364	50	40	CIGB	
O=C(Nc1ccc(Oc2ccccc2)cc1)C(Cl)Cl	6339980	HSYJEGKSLSPPJQ-UHFFFAOYSA-N	296.153	4.221	50	40	CIGB	
CCOP(=O)(OCC)/C(C#N)=C\c1cccc(C)c1	17197833	FNHJAHAAJFMJNG-UVTDQMKNSA-N	279.276	4.126	50	40	CIGB	
CC1=C(C#N)C(c2cccc3ccccc23)C(C#N)=C(C)N1	19594367	NGAVICMMOPWWCX-UHFFFAOYSA-N	285.350	4.122	50	40	CIGB	
Cc1[nH]c2ccccc2c1/C=C(\C#N)c1cccc(C#N)c1	408565763	ADIBVFXYLDBAFQ-MHWRWJLKSA-N	283.334	4.412	50	40	CIGB	
Cc1ccccc1COc1ccc(C=C(C#N)C#N)cc1	4672673	WHPOLUVMIMROSI-UHFFFAOYSA-N	274.323	4.005	50	40	CIGB	
Cc1cc(C)cc(N/C=C(\C#N)c2nc3ccccc3[nH]2)c1	12956922	DDJMEYOEXGBIQR-SDNWHVSQSA-N	288.354	4.156	50	40	CIGB	
O=C(CCCCCCCl)c1ccc(F)c(F)c1	43212742	LSSAYBFWEFYREX-UHFFFAOYSA-N	260.711	4.337	50	40	CIGB	
BrCC/C=C/c1ccc(Br)cc1	49756590	SWFZIPGBWYSZQA-HNQUOIGGSA-N	289.998	4.247	50	40	CIGB	
CC(C)c1cccc(N(CC(C)(C)C)C(=O)CCl)c1	199755700	JFZANKGDKIBTQE-UHFFFAOYSA-N	281.827	4.428	50	40	CIGB	
N#C/C(=C\Nc1ccccc1F)c1nc2ccccc2s1	526964	JOTIAKAGDDWGTC-ZHACJKMWSA-N	295.342	4.412	50	40	CIGB	
O=C(O[C@@H]1CCCC[C@H]1C1CCCCC1)C(Cl)Cl	1685989	SHSGDXBQJKXNIP-NWDGAFQWSA-N	293.234	4.472	50	40	CIGB	
CCc1ccc(/C=C(\C#N)C(=O)c2ccc(OC)cc2)cc1	5127831	HYSHAQQCRUUVND-SFQUDFHCSA-N	291.350	4.047	50	40	CIGB	
Cc1cccc(C)c1NC(=O)[C@H](Cl)CCCCCl	504773870	JHPMUNZBGKBWPW-GFCCVEGCSA-N	288.218	4.258	50	40	CIGB	in-vitro
C[C@@H](C=O)c1ccccc1O[Si](C)(C)C(C)(C)C	1857793983	KLPXNWCCESRPHH-LBPRGKRZSA-N	264.441	4.373	50	40	CIGB	
O=C(CCCl)Nc1ccc2c(c1)oc1ccccc12	4538913	FOLWHTCWWWKSAC-UHFFFAOYSA-N	273.719	4.153	50	40	CIGB	
COc1ccc(/C(C)=C(\C#N)c2nc3ccccc3[nH]2)cc1	4888042	NIUZRCULMFVJRK-NTCAYCPXSA-N	289.338	4.026	50	40	CIGB	
O=C(CCCCCl)c1cccc(F)c1C(F)(F)F	575360564	IZMLNXZWWLUAJK-UHFFFAOYSA-N	282.664	4.436	50	40	CIGB	
Clc1ccc(-c2nc(CBr)cs2)cc1	40448794	AMTMXFWQOUHDAS-UHFFFAOYSA-N	288.597	4.358	50	40	CIGB	
O=C(Cl)c1ccc2nc(-c3ccc(F)cc3)sc2c1	73740483	YMSIVVFDIMVDHO-UHFFFAOYSA-N	291.734	4.481	50	40	CIGB	
FC(F)(F)[C@@H](Br)CSCc1ccccc1	82863844	QIBCMLWYAPGOMP-VIFPVBQESA-N	299.155	4.246	50	40	CIGB	
CCOC(=O)CCCCCC[C@H](Cl)CCCl	584577248	QZCQWEUUOXCDMW-NSHDSACASA-N	269.212	4.126	50	40	CIGB	
CCCCC/C(=C(\C#N)C(=O)OCC)c1ccccc1	1600387	WJFUAJRQMKVJRV-NXVVXOECSA-N	271.360	4.107	50	40	CIGB	
O=C(c1cc(F)ccc1F)[C@H](Cl)c1ccccc1	127019302	ATRXMDADOQNKPT-CYBMUJFWSA-N	266.674	4.128	50	40	CIGB	
N#C/C(=C\c1ccccn1)c1cccc2ccccc12	6423364	NSDXKXFXOHEWPE-NTCAYCPXSA-N	256.308	4.299	50	40	CIGB	
C[C@@H](Cl)c1nnc(-c2ccc3ccccc3c2)o1	35658394	PNYDVHWVMJLDIF-SECBINFHSA-N	258.708	4.190	50	40	CIGB	in-vitro
CCCCOc1ccc(/C=C/C(=O)Cl)cc1OCC	62715290	VXVLZRGWSKPWNL-VQHVLOKHSA-N	282.767	4.043	50	40	CIGB	
Cc1ccc(C(=O)[C@@H](Cl)c2ccccc2)c(F)c1	127015139	DMCMEZPAGLMERH-AWEZNQCLSA-N	262.711	4.297	50	40	CIGB	
O=C(NNc1ccccc1)Nc1cc(Cl)ccc1Cl	1627364	ZZCOFEDSYHPJSA-UHFFFAOYSA-N	296.157	4.142	50	40	CIGB	
O=C1[C@@H](Cl)CCCCCCCCC[C@H]1Cl	100740510	MEHFXKFLCAZPSE-PHIMTYICSA-N	251.197	4.295	50	40	CIGB	
CCc1ccc(/C(C#N)=C/c2ccc(OC)cc2)cc1	71074	QJGYBOALWVJCPQ-SFQUDFHCSA-N	263.340	4.322	50	40	CIGB	
Cc1ccc2c(c1)C(=C(C#N)C#N)C=C(c1cccs1)O2	5547771	QTTIIAHHBTZZGQ-UHFFFAOYSA-N	290.347	4.291	50	40	CIGB	
O=C(Cl)c1cccc(-c2nc3ccc(F)cc3s2)c1	45920056	BROFCYNTVWXNJP-UHFFFAOYSA-N	291.734	4.481	50	40	CIGB	
Cc1ccc(Cl)c(NC(=O)CCCCl)c1Cl	3886270	DMEQQOKPRICYEB-UHFFFAOYSA-N	280.582	4.259	50	40	CIGB	
N#C/C(=C/c1ccsc1)c1ccc(C(F)(F)F)cn1	82076932	DQGZATFMUVIZKY-YHYXMXQVSA-N	280.274	4.226	50	40	CIGB	
CCCCCCCCC(=O)N/N=C/c1ccc(C)s1	2790413	OWTYHTRPOUYASH-FOWTUZBSSA-N	280.437	4.257	50	40	CIGB	
CCCc1ccc(OCc2ccc(C(=O)Cl)o2)cc1	12344845	MPIJYYQFAZCUHF-UHFFFAOYSA-N	278.735	4.190	50	40	CIGB	
Clc1ccc2sc(CBr)cc2c1	34111976	VTQJFFDCDCIHAB-UHFFFAOYSA-N	261.571	4.450	50	40	CIGB	
CCCCCOc1ccc(C(=O)Cl)cc1Cl	34365160	PXQFDAWULBBEDI-UHFFFAOYSA-N	261.148	4.288	50	40	CIGB	
O=C(CCCCl)c1ccc(F)c2ccccc12	97897259	MHPMFDSODJYKCQ-UHFFFAOYSA-N	250.700	4.181	50	40	CIGB	
CCCC/C(=N\NC(=O)C1CCCCC1)c1ccccc1	12404064	OGDUHRMSKCKYAC-HTXNQAPBSA-N	286.419	4.277	50	40	CIGB	
Cc1ccsc1C(=O)[C@@H](Cl)c1ccccc1	88111887	POEJWFSUFPKOCE-NSHDSACASA-N	250.750	4.219	50	40	CIGB	
C[C@H](Cl)C(=O)N1c2ccc(F)cc2[C@@H](C)CC1(C)C	223236461	VAIKDOOCMAQXED-UWVGGRQHSA-N	283.774	4.072	50	40	CIGB	
N#CC(C(=O)Nc1ccccc1Cl)=C1CCCCCC1	127305	APUSFMSBUDIBST-UHFFFAOYSA-N	288.778	4.453	50	40	CIGB	
CCOc1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1OC	560114	YAYXPBZRTIDLHY-GZTJUZNOSA-N	293.366	4.467	50	40	CIGB	
N#C/C(=C\c1cccc(C#N)c1)c1nc2ccccc2s1	12818130	JWTLLNYPNFGTIK-NTEUORMPSA-N	287.347	4.232	50	40	CIGB	
O=C(CCCCCBr)c1ccccc1Cl	143104880	WXBHAWRBSFOSOU-UHFFFAOYSA-N	289.600	4.478	50	40	CIGB	
CCO[Si](CC[C@H](C)CC(C)(C)C)(OCC)OCC	575182315	ZXATYMCJTAHXAX-AWEZNQCLSA-N	290.520	4.497	50	40	CIGB	
CCCCCCCCCCCC(=O)O[C@@H](CO)CCl	72399979	VMJJFRKQHWIEOL-CQSZACIVSA-N	292.847	4.050	50	40	CIGB	in-vitro
C/C(=C(/C#N)c1nc2ccccc2[nH]1)c1ccc(C)cc1	4613434	IAIQQRMHZSJSHC-FYWRMAATSA-N	273.339	4.326	50	40	CIGB	
FC(F)(F)c1ccc(Br)c(CCl)c1	59317745	RQNUUOPELLLVPX-UHFFFAOYSA-N	273.479	4.207	50	40	CIGB	
N#Cc1ccccc1SSc1ccccc1C#N	1646856	VPYVSDNWAWBSLU-UHFFFAOYSA-N	268.366	4.229	50	40	CIGB	
N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccccn1	4347847	XWEDWTPGRYTJFW-FMIVXFBMSA-N	274.245	4.165	50	40	CIGB	
FC(F)(F)c1cccc2sc(CCl)nc12	95950064	NKGSSWZQBMHPOB-UHFFFAOYSA-N	251.660	4.054	50	40	CIGB	
O=[N+]([O-])c1ccccc1S[C@@H]1[C@H]2CC[C@H](C2)[C@H]1Cl	217396040	VEZUZAWGGMQDML-OTMMVIPVSA-N	283.780	4.093	50	40	CIGB	
Cl[C@@H]1c2ccccc2[C@@H](Cl)[C@@H](Cl)[C@@H]1Cl	104177426	SLKHRJWWFSTBJC-ZYUZMQFOSA-N	269.986	4.475	50	40	CIGB	
CC[C@H](Cl)C(=O)c1c(C)c(C)c(C)c(C)c1C	575358593	HQQFVDBAQUGVOW-ZDUSSCGKSA-N	252.785	4.429	50	40	CIGB	
Cc1ccc(N/C=C(\C#N)C2=Cc3ccccc3C2)cc1	6255995	ZWFWLAMTZWJQGN-QGOAFFKASA-N	272.351	4.454	50	40	CIGB	
C[C@H](Cl)C(=O)Nc1ccccc1Sc1ccccc1	8428158	IBLDQWLDRMLMDA-NSHDSACASA-N	291.803	4.404	50	40	CIGB	
N#C/C(=C\c1cccc(O)c1)c1ccc2ccccc2n1	43240441	FSNQBLQZLVWTNV-XNTDXEJSSA-N	272.307	4.005	50	40	CIGB	
CC(C)(C)OC(=O)CCCCCCCCBr	144304388	HRLVMKFWHUUVAP-UHFFFAOYSA-N	293.245	4.454	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1	409359676	BPVDOEZYXWWCOH-JYRVWZFOSA-N	284.702	4.312	50	40	CIGB	
Fc1cccc2c1-c1ccccc1[C@@H]2Br	1580967	QYRDLPUHQUSDFZ-ZDUSSCGKSA-N	263.109	4.290	50	40	CIGB	
CCCC/C(C)=N/NC(=O)c1ccc(C(C)C)cc1	5456814	NNDCSKSNODGRRP-GHRIWEEISA-N	260.381	4.106	50	40	CIGB	
CC[C@H](C)c1ccccc1NC(=O)CCCCl	6449804	VUWMWWVRUWVBAG-NSHDSACASA-N	253.773	4.158	50	40	CIGB	
N#C/C(=C\c1cccn1-c1ccc(O)cc1)c1ccccc1	15229007	WDSBQVKHLMPLTH-DTQAZKPQSA-N	286.334	4.247	50	40	CIGB	
Cc1cc2c(Nc3ccc(SC#N)cc3)ncnc2s1	19822028	BDANXSBZCHHXMJ-UHFFFAOYSA-N	298.396	4.317	50	40	CIGB	
FC(F)(F)c1ccccc1CCCBr	70791442	BGMUGPHUUNTEEJ-UHFFFAOYSA-N	267.088	4.033	50	40	CIGB	
C[C@@H]1CCc2nc(/C(C#N)=C\c3cccs3)sc2C1	5673021	VGWTYOXDFDJSIU-UBYNWHESSA-N	286.425	4.394	50	40	CIGB	
Cc1ccsc1C(=O)/C(C#N)=C/c1ccccc1Cl	44028481	BONHADGFXPKTDL-XYOKQWHBSA-N	287.771	4.500	50	40	CIGB	
ClC[C@H]1C[C@]2(Cl)C[C@@]1(Cl)C(Cl)=C2Cl	104326996	LWNVUYSWBCUYQZ-WDZBIPAOSA-N	280.409	4.293	50	40	CIGB	
O=C(CCCCCCl)c1ccc(Br)cc1	2567561	RFSKZNXDIOTBJW-UHFFFAOYSA-N	289.600	4.431	50	40	CIGB	
O=C(Cl)[C@H](Sc1ccccc1)c1ccccc1	2574165	SPKWYGZSJLEGNM-CYBMUJFWSA-N	262.761	4.285	50	40	CIGB	
O=Cc1ccc(SSc2ccc(C=O)cc2)cc1	34418225	GSPKFDVCAFADTI-UHFFFAOYSA-N	274.366	4.111	50	40	CIGB	
O=C(CCCCl)c1ccc(OCc2ccccc2)cc1	36194980	WEYYEZYEELMJJF-UHFFFAOYSA-N	288.774	4.467	50	40	CIGB	
O=C(NN=C1CCC(c2ccccc2)CC1)c1cccs1	5946757	VJRSTHREPIKFBJ-UHFFFAOYSA-N	298.411	4.192	50	40	CIGB	
N#C/C(=C\C=C/c1ccccc1)c1cccc([N+](=O)[O-])c1	17040154	DFESUVNJTCYYGF-JECDALOGSA-N	276.295	4.215	50	40	CIGB	
C[C@H](Cl)C(=O)c1ccc(OCc2ccccc2)cc1	36194983	KABSWBAVVVOZDJ-LBPRGKRZSA-N	274.747	4.076	50	40	CIGB	
Cn1c(/C(C#N)=C\c2ccc(Cl)cc2)nc2ccccc21	33932712	WYHDQFWVJNTGGI-RAXLEYEMSA-N	293.757	4.291	50	40	CIGB	
COc1ccc(/C(C#N)=C/c2ccc(O)c(Cl)c2)cc1	408582378	NJWRVXOOBQEVSU-MDWZMJQESA-N	285.730	4.118	50	40	CIGB	
Cc1cccc(C)c1N(Cc1ccccc1)C(=O)CCl	267568	VWPRFYYKGFMXFW-UHFFFAOYSA-N	287.790	4.075	50	40	CIGB	
CCOc1ccccc1/C=C(\C#N)c1ccc(C)cc1	560374	RCRYFFKYDKKOMF-SFQUDFHCSA-N	263.340	4.458	50	40	CIGB	
Cl[C@H]1c2ccccc2[C@@H](Cl)[C@@H](Cl)[C@@H]1Cl	1700209	SLKHRJWWFSTBJC-UTINFBMNSA-N	269.986	4.475	50	40	CIGB	
CCCCCCCCC[C@@H](Br)C(=O)OCC	2046211	AJPBEWRTHGLNRQ-GFCCVEGCSA-N	293.245	4.454	50	40	CIGB	
Cn1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c2ccccc21	4738895	UAZIQOBNRYTHCH-JLHYYAGUSA-N	298.349	4.119	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)[C@@H](C)Cl)c2c(C)cccc21	223235179	QJTJGGGYAIUMHG-GFCCVEGCSA-N	277.795	4.151	50	40	CIGB	
N#C/C(=C/c1c[nH]c2ccccc12)c1cccc(F)c1	409391143	HPYSQERFSJQREC-JYRVWZFOSA-N	262.287	4.371	50	40	CIGB	
Cc1cc(C=C(C#N)C#N)c(C)n1-c1ccc(F)c(Cl)c1	580320	PKOVLKYECXIZPH-UHFFFAOYSA-N	299.736	4.317	50	40	CIGB	
CC(C)Cc1ccc(C(=O)C(C)(C)CCl)cc1	575357522	PUCLNKZXSQOTLL-UHFFFAOYSA-N	252.785	4.333	50	40	CIGB	
Cc1c(C(=O)C(C)(C)CCl)cccc1C(F)(F)F	575360784	MVFYETJEUHAIGY-UHFFFAOYSA-N	278.701	4.462	50	40	CIGB	
N#C/C(=C\c1ccc(Cl)cc1)c1ccc(C(=O)O)cc1	1569654	UWVBZVQYFQOBKL-NTEUORMPSA-N	283.714	4.102	50	40	CIGB	
CC(/C=C/C=C/c1ccccc1)=N\NC(=O)OC(C)(C)C	4862820	NALSBHFBHBLJJU-QZLARCOISA-N	286.375	4.157	50	40	CIGB	
COc1c(Cl)cc(C(C)(C)C)cc1C(=O)Cl	57339166	ZIEGCBXGYNJWSB-UHFFFAOYSA-N	261.148	4.025	50	40	CIGB	
N#CC(C#N)=Cc1cn(Cc2ccccc2)c2ccccc12	854649	XFKCVOPRVJVSIK-UHFFFAOYSA-N	283.334	4.120	50	40	CIGB	
C/C=C\P(=O)(OCCCCl)OCCCCl	104361160	KWCLOYFZYDNCEN-MBXJOHMKSA-N	275.112	4.004	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)[C@@H](C)Cl)c2ccc(Cl)cc21	223235314	IYRISWZIGHFNIE-SNVBAGLBSA-N	298.213	4.496	50	40	CIGB	
O=C(CCCC[C@@H]1CCSS1)Nc1ccccc1O	25402140	LHPIOCMALFKWJH-LLVKDONJSA-N	297.445	4.045	50	40	CIGB	
O=C1/C(=C\c2ccccc2)[C@H](Br)c2ccccc21	1743501	GOHRTUPYWQUEHK-BAAYTWLHSA-N	299.167	4.403	50	40	CIGB	
C/C(=N\NC(=O)c1cc2cccc(C)c2nc1C)C(C)(C)C	5548893	MTFXQFFFFRINCV-DEDYPNTBSA-N	297.402	4.003	50	40	CIGB	
N#C/C(=C/c1cc2ccccc2o1)c1nc2ccccc2[nH]1	50575088	QOLLXZIKVGAIRL-RAXLEYEMSA-N	285.306	4.373	50	40	CIGB	
C[Si](C)(C)O[C@@]1(C#Cc2ccccc2)Cc2ccccc21	195752927	GRRJZOSVIBMDQU-IBGZPJMESA-N	292.454	4.341	50	40	CIGB	
Cn1cc(/C=C(\C#N)c2cccc(C#N)c2)c2ccccc21	408566273	FMMPTPAFCAPPFS-MHWRWJLKSA-N	283.334	4.114	50	40	CIGB	
O=[N+]([O-])c1cccc(S[C@@H]2CCCC[C@H]2Cl)c1	1737681	VGGJONRPYFOQNS-VXGBXAGGSA-N	271.769	4.237	50	40	CIGB	
COc1cc2c(Cl)c(C(=O)Cl)sc2cc1C	95218148	BGTNFWRDEXHCII-UHFFFAOYSA-N	275.156	4.251	50	40	CIGB	
Cc1ccc(/C=C(/C#N)c2ccccc2F)cc1[N+](=O)[O-]	8320102	HQJIANSNVANHDY-JYRVWZFOSA-N	282.274	4.107	50	40	CIGB	
Cc1ccc(/C(C#N)=C/c2ccc3c(c2)C[C@H](C)O3)cc1	10298601	PLACHVDOCNUAIE-BGARDKSCSA-N	275.351	4.383	50	40	CIGB	
COc1ccccc1/C(C#N)=C/c1ccccc1Cl	3305461	GGSZOYAEJPCRKZ-JLHYYAGUSA-N	269.731	4.413	50	40	CIGB	
COc1cc(/C=C/C#N)ccc1OCc1ccccc1Cl	8207175	LOWWCRVNXZNHHP-SNAWJCMRSA-N	299.757	4.464	50	40	CIGB	
Cc1ccc(/C=C(\C#N)c2nc3ccccc3o2)cc1	11867891	RPODTAZHLXAJIX-GXDHUFHOSA-N	260.296	4.200	50	40	CIGB	
CC(C)(C#Cc1cc(F)c(F)c(F)c1)O[Si](C)(C)C	575180707	XHMMFLXAMQSZNN-UHFFFAOYSA-N	286.369	4.086	50	40	CIGB	
Cc1cccc(N)c1SSc1c(C)cccc1N	39002078	JEHHQYYSLVMGIN-UHFFFAOYSA-N	276.430	4.267	50	40	CIGB	
Cc1[nH]c2ccccc2c1C(=O)/C(C#N)=C/c1cccs1	5070379	GLWVZCMWNHLUSW-FMIVXFBMSA-N	292.363	4.328	50	40	CIGB	
Cc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1F	126993531	RDMJULXUQJTFPV-CQSZACIVSA-N	262.711	4.297	50	40	CIGB	
C#CCOc1ccccc1/C=C(\C#N)c1ccc(C)cc1	408580669	QMXWHEHXVNHLEJ-QGOAFFKASA-N	273.335	4.071	50	40	CIGB	
C/C(=N\NC(=O)c1ccc(C)c(C)c1)c1ccc(C)c(C)c1	5618006	DIEUVIFHXBFXAR-CAPFRKAQSA-N	294.398	4.074	50	40	CIGB	
ClCc1nc2ncc(-c3cccc(Cl)c3)cc2[nH]1	96510330	VGHRWAKIEKWSMN-UHFFFAOYSA-N	278.142	4.017	50	40	CIGB	
CCCCCCCC(=O)N/N=C(\C)c1ccc(C)cc1	100044965	WKPWIAJYGMVMQB-OBGWFSINSA-N	274.408	4.196	50	40	CIGB	
O=[N+]([O-])c1ccccc1S[C@@H]1[C@@H](Cl)[C@@H]2CC[C@@H]1C2	100693124	VEZUZAWGGMQDML-PNZRWIHMSA-N	283.780	4.093	50	40	CIGB	
C[C@@H]1CCc2nc(/C(C#N)=C\c3ccccc3)sc2C1	5673007	QUJOUODEMJMBCM-XTCQQWIJSA-N	280.396	4.332	50	40	CIGB	
BrCCn1c2ccccc2c2ccccc21	19803912	UMRDOLTVTDBBAS-UHFFFAOYSA-N	274.161	4.189	50	40	CIGB	
Cc1oc(-c2ccc(Br)cc2)nc1CCl	41463288	WUMQZKBNFDQXFK-UHFFFAOYSA-N	286.556	4.151	50	40	CIGB	
Cc1cccc(C(=O)CCCCCBr)c1C	382694489	KEDJNEMCFWKXQG-UHFFFAOYSA-N	283.209	4.441	50	40	CIGB	
COc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1C	409390254	DSYIRVXWKGCUIC-DHDCSXOGSA-N	267.303	4.207	50	40	CIGB	
COc1cc(C)c(C(=O)CCCCBr)cc1C	575358460	XXMQLFKYEIITAK-UHFFFAOYSA-N	299.208	4.060	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1ccc(SC(F)(F)F)cc1	575360380	CJQCMNOQQKUEDD-SECBINFHSA-N	282.714	4.499	50	40	CIGB	
O=C1/C(=C/c2ccccc2)[C@H](Br)c2ccccc21	1743497	GOHRTUPYWQUEHK-YVGNARHYSA-N	299.167	4.403	50	40	CIGB	
C[C@H]1CCCC/C1=N\NC(=O)Cc1cccc2ccccc12	5529798	NJMMWWLLOUKLIW-AOMYARPXSA-N	294.398	4.065	50	40	CIGB	
C[Si](C)(C)O[C@]1(C#Cc2ccccc2)Cc2ccccc21	195752926	GRRJZOSVIBMDQU-LJQANCHMSA-N	292.454	4.341	50	40	CIGB	
C[C@@H](Cl)C(=O)c1cc(Cl)cc(Cl)c1Cl	306591082	PWXMVSDHYNXFLW-SCSAIBSYSA-N	271.958	4.457	50	40	CIGB	
O=C(CCCCCBr)c1cccc(F)c1F	309456150	POIVCJCJZLNUCU-UHFFFAOYSA-N	291.135	4.103	50	40	CIGB	
CC[C@@H](Cl)C(=O)c1cc(OC)c(Cl)cc1Cl	309510363	PAOGJUVZCHDEDX-SSDOTTSWSA-N	281.566	4.202	50	40	CIGB	
Cc1cc(F)ccc1C#CC(C)(C)O[Si](C)(C)C	575180709	YSVBOIYWWUULKA-UHFFFAOYSA-N	264.416	4.116	50	40	CIGB	
CCOC(=S)SSC(Cl)(Cl)Cl	1653080	GHRMCTQHOKATDU-UHFFFAOYSA-N	271.643	4.017	50	40	CIGB	
CCc1ccccc1NC(=O)[C@H](Cl)c1ccccc1	5674483	QXVKZHCHYSADQK-OAHLLOKOSA-N	273.763	4.168	50	40	CIGB	
CCOc1ccccc1/C=C(\C#N)c1ccccc1OC	6602081	GELCSMJAGGLKGN-NTCAYCPXSA-N	279.339	4.158	50	40	CIGB	
O=C(Cl)Cc1ccc2nc(-c3ccccc3)sc2c1	45923582	YKMGTTCHPTUIMP-UHFFFAOYSA-N	287.771	4.271	50	40	CIGB	
C=CCCCCCCCCCOC(=O)CBr	1685804	GDVJTWACUPNIGM-UHFFFAOYSA-N	291.229	4.231	50	40	CIGB	
CC(C)(CCl)C(=O)c1c[nH]c2cc(Cl)ccc12	199770006	YQQYOFCOVJOHLM-UHFFFAOYSA-N	270.159	4.269	50	40	CIGB	
O=C(c1ccc(Oc2ccccc2)cc1)C(Cl)Cl	6116049	JHGGYGMFCRSWIZ-UHFFFAOYSA-N	281.138	4.465	50	40	CIGB	
N#C/C(=C\c1cccs1)c1cc(-c2ccc(F)cc2)[nH]n1	8782836	CMTLUZIDYPJDTJ-XYOKQWHBSA-N	295.342	4.341	50	40	CIGB	
COc1ccc2c(c1)[C@]1(C)CCC[C@](C)(CN=C=O)[C@H]1CC2	4962955	RQGXQBKKTUTSAK-QRVBRYPASA-N	299.414	4.041	50	40	CIGB	
C=C(C)[C@@H]1CC=C(C)/C(=N\NC(=O)CCc2ccccc2)C1	100012852	LYAKTZCHRSYYSC-KDDVOAFDSA-N	296.414	4.024	50	40	CIGB	
O=C(Cl)c1csc(-c2cccc(Cl)c2Cl)n1	4289226	QYWZJDKRFIZPRN-UHFFFAOYSA-N	292.574	4.496	50	40	CIGB	
O=C(CCl)Nc1ccc(/N=N/c2ccccc2)cc1	18117499	GZRJHDPHDCWZFA-ISLYRVAYSA-N	273.723	4.279	50	40	CIGB	
BrCCCCc1ccc(Br)cc1	70791577	YWTSERISEGNNBO-UHFFFAOYSA-N	292.014	4.167	50	40	CIGB	
Cc1c(C)c(C)c(C(=O)CCCCl)c(C)c1C	97897224	RNOHEEHHPRHBSB-UHFFFAOYSA-N	252.785	4.430	50	40	CIGB	
COc1ccc(C(=O)[C@H](Cl)c2ccccc2)c(C)c1	575358673	YJEIGCDJRJUXAZ-OAHLLOKOSA-N	274.747	4.166	50	40	CIGB	
N#C/C(=C/c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1	16400150	RGRMXCOYMYLJMX-LCYFTJDESA-N	284.702	4.312	50	40	CIGB	
Cc1ccc(Cn2c(CCl)nc3ccccc32)cc1	20592447	ITZLEMBTDRCNPA-UHFFFAOYSA-N	270.763	4.132	50	40	CIGB	
N#C/C(=C\c1cccc(O)c1)c1nc2ccccc2s1	4867028	JKAAMHSVPWCNGJ-XYOKQWHBSA-N	278.336	4.066	50	40	CIGB	
O=C(Cl)C1(c2ccc(Cl)cc2)CCCCC1	11884085	OEPXUQLGROHFFY-UHFFFAOYSA-N	257.160	4.307	50	40	CIGB	
CC(C)c1ccc(/C=C(/C#N)C(=O)NC2CCCCC2)cc1	13736734	PWQDCBSEYNZAMP-ATVHPVEESA-N	296.414	4.166	50	40	CIGB	
Cc1ccc(/C=C(\C#N)C(=O)Nc2ccc(C(C)C)cc2)o1	17023472	RTBBXSAISGKHSF-XNTDXEJSSA-N	294.354	4.257	50	40	CIGB	
FC(F)(F)c1ccc(CCCBr)cc1	60712671	JWKFKVXKBMORNI-UHFFFAOYSA-N	267.088	4.033	50	40	CIGB	
Cc1cc(C(=O)CCl)c(C)n1[C@@H](C)c1ccccc1	2656170	JZUPZTWYGUMYEF-LBPRGKRZSA-N	275.779	4.136	50	40	CIGB	
CC[C@@H](Br)C(=O)c1ccc(Cl)cc1Cl	22010002	YEPIPJCUGIAQRW-MRVPVSSYSA-N	295.991	4.350	50	40	CIGB	
Cc1cc(C)c(CBr)c(OCC2CCC2)c1	96526279	LSABKBDBSVLQEH-UHFFFAOYSA-N	283.209	4.377	50	40	CIGB	
CC(C)c1ccc(/C=N/Nc2nc(CCl)cs2)cc1	3887893	LXMMNIJNNLWQEJ-LZYBPNLTSA-N	293.823	4.451	50	40	CIGB	
Cc1ccc2[nH]c(/C(C#N)=C/c3c[nH]c4ccccc34)nc2c1	4454007	FBAZYODSICELMF-UKTHLTGXSA-N	298.349	4.417	50	40	CIGB	
Cc1ccc2nc(/C(C#N)=C/c3ccc(F)cc3F)[nH]c2c1	4576427	GXNHXQIECRQTFI-KPKJPENVSA-N	295.292	4.214	50	40	CIGB	
COc1cccc(/C=C(/C#N)c2nc(C3CC3)cs2)c1	4853282	WCSWBNDUPYTEIV-QPEQYQDCSA-N	282.368	4.093	50	40	CIGB	
CCc1ccc(C#CC(C)(C)O[Si](C)(C)C)cc1	575180614	HIFMOEGBHFOGCH-UHFFFAOYSA-N	260.453	4.231	50	40	CIGB	
O=C(c1ccccc1)[C@H](Cl)[C@H](Cl)c1ccccc1	1615291	JKSKLBKKFIAHAE-ZIAGYGMSSA-N	279.166	4.457	50	40	CIGB	
Cc1c(C(=O)CCl)sc2ccc(Cl)cc12	162042	MSOJRYIWMSFMDD-UHFFFAOYSA-N	259.157	4.285	50	40	CIGB	
CC(C)OP(=O)(OC(C)C)/C(C#N)=C\c1ccco1	8665328	HDHNSCQFOVIPGX-JYRVWZFOSA-N	283.264	4.187	50	40	CIGB	
Cc1ccc(C(=O)CCCCBr)c(C)c1	394746904	JEPQFOJSFYWYHB-UHFFFAOYSA-N	269.182	4.051	50	40	CIGB	
CCCCCC(=O)N/N=C(/C)C12CC3CC(CC(C3)C1)C2	4155780	HXYXHQSNVOKMFL-UYRXBGFRSA-N	290.451	4.275	50	40	CIGB	
CC[C@H](Cl)C(=O)c1cc(Cl)ccc1Cl	306568942	VQHQGSOWNWIQLJ-QMMMGPOBSA-N	251.540	4.194	50	40	CIGB	
N#CC1=CN(Cc2ccccc2)[C@@H](c2ccccc2)C=C1	5004795	XQTIHUZCFVZFPG-LJQANCHMSA-N	272.351	4.207	50	40	CIGB	
CC(C)c1cccc(N(CC2CCC2)C(=O)CCl)c1	228916874	PEFMSYAEBXPOTK-UHFFFAOYSA-N	279.811	4.182	50	40	CIGB	
Cc1ccc(C#CC(C)(C)O[Si](C)(C)C)c(C)c1	575180664	FNASCAUWYPLYJN-UHFFFAOYSA-N	260.453	4.285	50	40	CIGB	
CC[Si](CC)(CC)O[C@H](N1CCCCC1)C(F)(F)F	627281309	KOFKODGLOMIADZ-LBPRGKRZSA-N	297.437	4.383	50	40	CIGB	
CC(/C=N/NC(=O)c1ccc(C)c(C)c1)=C\c1ccccc1	369738	MPYCFSXDGUVSBC-NKSMKPMTSA-N	292.382	4.123	50	40	CIGB	
CCCCCCN(C(=O)CCl)c1cccc(C)c1	1824631	VSBCTBUHPOVKRX-UHFFFAOYSA-N	267.800	4.147	50	40	CIGB	
CCCC[C@@H](CCCCl)C(=O)Nc1ccccc1	2206411	ALJQGHFZZAHCTB-ZDUSSCGKSA-N	267.800	4.451	50	40	CIGB	
O=C(Nc1ccccc1)[C@H](Cl)[C@H](Cl)c1ccccc1	1685440	AYWPPYCERLDJTK-ZIAGYGMSSA-N	294.181	4.213	50	40	CIGB	
CCn1c(/C(C#N)=C/c2ccc(F)cc2)nc2ccccc21	3899786	HBNXUEDAHYBJAU-SDNWHVSQSA-N	291.329	4.259	50	40	CIGB	
Cc1cc(C(=O)CCl)c(C)n1-c1ccc2c(c1)CCC2	5689381	ZMKIBFLIKLQOOL-UHFFFAOYSA-N	287.790	4.004	50	40	CIGB	
Cc1nc(-c2ccc(CBr)cc2)cs1	4277376	FYODTWHDVIEQKA-UHFFFAOYSA-N	268.179	4.013	50	40	CIGB	
CCCc1ccc(-n2c(C)cc(C(=O)CCl)c2C)cc1	20285026	GVABLRGMXQLVOQ-UHFFFAOYSA-N	289.806	4.468	50	40	CIGB	
N#C/C(=C/c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1	409359683	BRWBSKZEWAGDQB-JYRVWZFOSA-N	284.702	4.312	50	40	CIGB	
Cc1ccccc1/C=N/NC(=O)c1ccc(C(C)(C)C)cc1	512512	ZXTLVRYNUUBORB-DEDYPNTBSA-N	294.398	4.056	50	40	CIGB	
CCNC(C)(C)[C@@H](Cl)c1ccc(Cl)s1	6385284	SGRQOJRBKPGNFH-VIFPVBQESA-N	252.210	4.070	50	40	CIGB	
N#CC(C#N)=C1C=C2C=C(N3CCCCCC3)CC[C@H]2CC1	49537635	BGGDEFKPEMIBMY-OAHLLOKOSA-N	293.414	4.220	50	40	CIGB	
COc1cccc(/C=C(\C#N)c2c[nH]c3ccccc23)c1	59461435	HICOXKHSZQAVIQ-NTEUORMPSA-N	274.323	4.241	50	40	CIGB	
O=C(c1ccc(F)cc1F)[C@H](Cl)c1ccccc1	126963108	MGFREQWZWGETPE-CYBMUJFWSA-N	266.674	4.128	50	40	CIGB	
COc1ccc(/C(C#N)=C/c2ccc(Cl)cc2)cc1	1564934	ATCNORQEZFVCAK-GXDHUFHOSA-N	269.731	4.413	50	40	CIGB	
CC1=C(CC[C@@H](C)NC(=O)CCl)C(C)(C)CCC1	1758857	NVKALEDPPFEUQD-GFCCVEGCSA-N	271.832	4.037	50	40	CIGB	
CC[C@H](Cl)C(=O)c1ccccc1OC(F)(F)C(F)F	575360713	KQLGZJUKWHCKPR-QMMMGPOBSA-N	298.663	4.123	50	40	CIGB	
O=C(Cl)c1ccc(-c2ccc(F)c(Cl)c2)o1	16385968	ZUCNVBLELWWZAM-UHFFFAOYSA-N	259.063	4.118	50	40	CIGB	
CC(=C/c1ccccc1)/C=N/NC(=O)c1ccc(C)cc1C	33404986	ARKSKSGGNVXSBW-VFBGBMQPSA-N	292.382	4.123	50	40	CIGB	
COc1cc(C)c(C(=O)[C@H](Cl)c2ccccc2)cc1C	575358076	IDDHVEVKKDVLHO-MRXNPFEDSA-N	288.774	4.475	50	40	CIGB	
COCCn1c(C)cc(/C=C(/C#N)c2ccc(C)cc2)c1C	4501686	GLMCQXCDJSRQIV-UNOMPAQXSA-N	294.398	4.124	50	40	CIGB	
O=C(Cl)Cc1cccc(-c2nc3ccccc3s2)c1	41127576	XQZMUVALQIYFHV-UHFFFAOYSA-N	287.771	4.271	50	40	CIGB	
O=C(c1cccc(F)c1F)[C@H](Cl)c1ccccc1	127043594	QZQQYDZACHZZKS-GFCCVEGCSA-N	266.674	4.128	50	40	CIGB	
COc1ccc(/C(C#N)=C/c2cc(Cl)ccc2O)cc1	408583675	WIDCWLWHCLGGKL-MDWZMJQESA-N	285.730	4.118	50	40	CIGB	
CCOc1ccccc1/C=C(/C#N)c1ccc([N+](=O)[O-])cc1	33329278	VNZNBBRPVGWSMH-PTNGSMBKSA-N	294.310	4.058	50	40	CIGB	
CC1=CC(C)(C)N(C(=O)[C@@H](C)Cl)c2ccc(C)cc21	534213	VILRJEZLXZZPKS-GFCCVEGCSA-N	277.795	4.151	50	40	CIGB	
CCCCCCN(C(=O)CCl)c1ccccc1C	1902919	BQCBSOWXPISEIV-UHFFFAOYSA-N	267.800	4.147	50	40	CIGB	
Cc1ccc(/C=C(\C#N)c2nc(C3CC3)cs2)cc1	4147576	BOBBKKXTDBLPBP-RIYZIHGNSA-N	266.369	4.393	50	40	CIGB	
O=[N+]([O-])c1ccc(S[C@@H]2[C@H]3CC[C@H](C3)[C@H]2Cl)cc1	135646064	ZGDCSEUAGPTHBJ-OTMMVIPVSA-N	283.780	4.093	50	40	CIGB	
CCn1c(/C(C#N)=C/c2ccccc2C)nc2ccccc21	5008981	ROHLTSYTKCWCAA-FOWTUZBSSA-N	287.366	4.429	50	40	CIGB	
N#C/C(=C\C=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1	6060338	QNCCJFFKMYHSBA-WLTDFXCXSA-N	276.295	4.215	50	40	CIGB	
Cc1ccc(COc2cccc(/C=C/C(=O)Cl)c2)cc1	218725408	SGFRHVWCNHBEAT-MDZDMXLPSA-N	286.758	4.353	50	40	CIGB	
C[C@H](Cl)C(=O)c1cc(Cl)cc(Cl)c1Cl	306591077	PWXMVSDHYNXFLW-BYPYZUCNSA-N	271.958	4.457	50	40	CIGB	
Cc1c(C(=O)[C@H](C)Cl)cccc1-c1ccccc1	575358149	AMYZJQLKYMMMHW-LBPRGKRZSA-N	258.748	4.472	50	40	CIGB	
COc1ccc(/C=C(/C#N)c2cccc(Cl)c2)cc1	12367920	IYIZQABVQKXOEY-ZROIWOOFSA-N	269.731	4.413	50	40	CIGB	
CC1(C)Cc2c(ccc3ccccc23)[C@@H](CCl)N1	19798171	BWCZXBBFZYYUIZ-OAHLLOKOSA-N	259.780	4.044	50	40	CIGB	
O=C(SCCCl)S[C@H](Cl)C(Cl)Cl	104205819	ISVDHHWOEXYGTL-BYPYZUCNSA-N	288.048	4.180	50	40	CIGB	
CCCC[C@H](Br)CC(F)(F)Br	71603220	LELCBNDIIJODHG-LURJTMIESA-N	293.977	4.318	50	40	CIGB	
IC[C@H]1CC[C@@H]2CCCC[C@H]2C1	71254609	ADYQLAVZKBOMMR-DCAQKATOSA-N	278.177	4.028	50	40	CIGB	
N#C/C(=C\c1cccnc1)c1csc2ccccc12	1562663	NVTCZLKGZOBCSR-MDWZMJQESA-N	262.337	4.360	50	40	CIGB	
Cc1ccc(/C=C(\C#N)C(=O)c2ccsc2)cc1C	44027957	REAQUWVKRMRNCP-OVCLIPMQSA-N	267.353	4.155	50	40	CIGB	
C=C(C)P(=O)(O[C@@H](C)CCl)O[C@H](C)CCl	1691058	PJGXGWAVWGEORR-DWLXGCBVSA-N	275.112	4.001	50	40	CIGB	
N#C/C(=C\c1cccc(F)c1)c1nc2ccccc2s1	4039987	HNGHLWDWKYUQRL-XYOKQWHBSA-N	280.327	4.500	50	40	CIGB	
Cc1ccc(C(=O)[C@H](Cl)c2ccc(C)cc2)cc1	3289301	NNLSZLIKQWMSNT-OAHLLOKOSA-N	258.748	4.466	50	40	CIGB	
C/C(OCCc1ccccc1)=C(/C#N)c1ccccc1	4265651	VTPOEKGEWKZBSQ-OBGWFSINSA-N	263.340	4.200	50	40	CIGB	
C[C@H](Cl)C(=O)c1ccc(Oc2ccccc2)cc1	19803154	MUZDKHZNDQSVLV-NSHDSACASA-N	260.720	4.289	50	40	CIGB	
Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(Cl)cc2)c1	59483971	ZROWAQJVKXSQMW-UVTDQMKNSA-N	296.757	4.194	50	40	CIGB	
O=C(c1ccccc1)[C@@](Cl)(OOCl)c1ccccc1	68604975	ANRMDDJJNOZCOU-AWEZNQCLSA-N	297.137	4.063	50	40	CIGB	
Clc1ccc2[nH]cc(CCCBr)c2c1	77596604	ANUAEPGFWWLZJE-UHFFFAOYSA-N	272.573	4.149	50	40	CIGB	
O=C(C=Cc1ccc(OCCCl)cc1)c1ccccc1	2049243832	KUJDJBSAWFQAPB-UHFFFAOYSA-N	286.758	4.200	50	40	CIGB	
Cc1ccc(NC(=O)OC(C)(C)C)cc1CCl	96675814	JWXLTWXPWFJXKP-UHFFFAOYSA-N	255.745	4.081	50	40	CIGB	
ClC1=C[C@H]2C[C@@H]([C@@H]1Cl)[C@H]1C[C@H]3[C@@H]([C@@H]21)C3(Cl)Cl	217371103	YBIOOWRLJAZNJQ-GCLRWWBSSA-N	298.040	4.422	50	40	CIGB	
ClCCCN(Cc1ccccc1)Cc1ccccc1	1905353	LHJJKBNOKYQDFO-UHFFFAOYSA-N	273.807	4.318	50	40	CIGB	
Cc1cccc(-n2c(C)cc(C=C(C#N)C#N)c2C)c1C	4106470	PYBMKKJPYXKBBB-UHFFFAOYSA-N	275.355	4.142	50	40	CIGB	
CCn1c(C)cc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1C	13546726	CQCKVMKOGDVNHW-XNTDXEJSSA-N	290.370	4.065	50	40	CIGB	
Cn1cccc1/C=C(/C#N)c1cccc(C(F)(F)F)c1	213990625	OVFRGSQIXMUHTR-XFXZXTDPSA-N	276.261	4.108	50	40	CIGB	
COc1ccc(Cl)cc1C#CC(C)(C)O[Si](C)(C)C	575180623	DIQMQPOQYJLHLJ-UHFFFAOYSA-N	296.870	4.330	50	40	CIGB	
N#C/C(=C\c1ccc(Br)o1)c1cccc(F)c1	2873659	MWKPXSMBRILOKI-JXMROGBWSA-N	292.107	4.245	50	40	CIGB	
Cc1cc(CCl)nn1-c1cc(Cl)cc(Cl)c1	39320660	VJKQKVCFLMLRJX-UHFFFAOYSA-N	275.566	4.226	50	40	CIGB	
Cc1cccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)c1	16348919	ZNKAIACMGOHUAY-UVTDQMKNSA-N	296.757	4.194	50	40	CIGB	
N#C/C(=C/c1ccccc1)C(=O)c1c[nH]c2cc(F)ccc12	82098420	YYJYICKEOMDJOW-JYRVWZFOSA-N	290.297	4.097	50	40	CIGB	
Cc1cc(Br)ccc1C(=O)C(C)(C)CCl	308840176	YIJBBENMRKFKPM-UHFFFAOYSA-N	289.600	4.205	50	40	CIGB	
C[Si](C)(OC[C@@H]1CC=CCC1)OC[C@@H]1CC=CCC1	255189547	QOGJMARMEUJDNF-HZPDHXFCSA-N	280.484	4.434	50	40	CIGB	
Cc1ccc(CBr)c(F)c1C(F)(F)F	98210425	QFOASEHRCWSSDW-UHFFFAOYSA-N	271.051	4.048	50	40	CIGB	
Cc1ccccc1/C=C(\C#N)C(=O)Nc1ccccc1Cl	3616000	RDYPQIWNHKLVDH-GXDHUFHOSA-N	296.757	4.194	50	40	CIGB	
COc1cccc(/C=C(/C#N)c2nc3ccccc3s2)c1	32272726	PFAHCZKRPYFKRW-LCYFTJDESA-N	292.363	4.369	50	40	CIGB	
Clc1cccc(OCCCBr)c1Cl	36723972	PGDRZNLNYRDQTP-UHFFFAOYSA-N	283.980	4.157	50	40	CIGB	
CCSc1ccc(C(=O)CCCCCl)cc1	382710108	XJUNUQDHEPSWCC-UHFFFAOYSA-N	256.798	4.390	50	40	CIGB	
Cn1cc(/C=C(/C#N)c2cccc(F)c2)c2ccccc21	409394159	WPSRKTAWEXNUCE-ZROIWOOFSA-N	276.314	4.382	50	40	CIGB	
Cc1c(CCl)cc(C(=O)OC(C)(C)C)cc1CCl	2056106990	DJTMTZDDDLYRTC-UHFFFAOYSA-N	289.202	4.428	50	40	CIGB	
Cc1csc(/C(C#N)=C/c2cc(C)n(C3CC3)c2C)n1	8707529	LESJIZDDNRUJFY-VGOFMYFVSA-N	283.400	4.269	50	40	CIGB	
COc1ccc(/C(C#N)=C/c2c[nH]c3ccccc23)cc1	408583879	YDPGINNVMXXLTD-GXDHUFHOSA-N	274.323	4.241	50	40	CIGB	
CC(C)c1ccc(/C=C(\C#N)C(=O)NC2CCCCC2)cc1	368724	PWQDCBSEYNZAMP-SFQUDFHCSA-N	296.414	4.166	50	40	CIGB	
O=C(CCCCCC1CCCCC1)OCCCl	1566659	FRFMIJOCEVPMEY-UHFFFAOYSA-N	260.805	4.299	50	40	CIGB	
Fc1ccc2c(c1)[C@H](Br)c1ccccc1-2	1682487	WZHZJVMBBSFWBR-CYBMUJFWSA-N	263.109	4.290	50	40	CIGB	
O=C(CCCCCl)c1cccc(C(F)(F)F)c1	2392906	PNOPDBDSEXJMEE-UHFFFAOYSA-N	264.674	4.297	50	40	CIGB	
CC1(C)CCC(C)(C)c2cc(C(=O)Cl)ccc21	2527517	CPWIUCQCJRWWTH-UHFFFAOYSA-N	250.769	4.415	50	40	CIGB	
C=Cc1ccc(C(=O)CCCCCBr)cc1	35070072	WCYDFKZLHHJTII-UHFFFAOYSA-N	281.193	4.468	50	40	CIGB	
Cc1ccc(F)c(NC(=O)c2ccc(CCl)cc2)c1	37343234	DCXUDGXUEJOAKS-UHFFFAOYSA-N	277.726	4.125	50	40	CIGB	
O=C(CCCCCl)c1cccc(OC(F)(F)F)c1	43212763	UZQHAQGGPXNKSM-UHFFFAOYSA-N	280.673	4.177	50	40	CIGB	
O=C(CCCCCl)c1ccc(C(F)(F)F)cc1	2392900	GMGVUMJAEIGGAL-UHFFFAOYSA-N	264.674	4.297	50	40	CIGB	
Cc1ccc([C@@H](C)CCN(CCCl)CCCl)cc1	3159165	XGZRWUKQBTWNQF-AWEZNQCLSA-N	288.262	4.268	50	40	CIGB	
O=C(Cl)c1ccc(OCc2ccccc2F)c(Cl)c1	217707127	SZCAGDPTZZKWJA-UHFFFAOYSA-N	299.128	4.437	50	40	CIGB	
CCCCSC(=C(C#N)C#N)c1cc2c([nH]1)CCCC2	5590986	HSWRTFVXHSYCMX-UHFFFAOYSA-N	285.416	4.185	50	40	CIGB	
COc1ccc(C(=O)/C(C#N)=C/c2ccc(C)cc2C)cc1	7714544	HUYKLVVXJPQXDW-GZTJUZNOSA-N	291.350	4.102	50	40	CIGB	
O=C(Cl)c1cc(Cl)ccc1OCc1ccccc1	40451545	BTGXDAJFTMOAQQ-UHFFFAOYSA-N	281.138	4.298	50	40	CIGB	
CC(=C\c1ccco1)/C=C(\C#N)c1nc(C)cs1	2809168	TYZVJEDASPGSDE-UNKARBPLSA-N	256.330	4.055	50	40	CIGB	
CCOc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1	15009162	PCONULAFZDIFLU-GXDHUFHOSA-N	289.338	4.026	50	40	CIGB	
CCOc1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1	560136	BRJGMEZXSTXIOQ-SFQUDFHCSA-N	263.340	4.458	50	40	CIGB	
CCc1ccccc1NC(=O)/C(C#N)=C\c1sccc1C	15227132	LVWUDHJVLXTRFT-UVTDQMKNSA-N	296.395	4.165	50	40	CIGB	
CCn1c(/C(C#N)=C\c2ccc(C)cc2)nc2ccccc21	33936079	VHQCOQBKPQXVIL-VBKFSLOCSA-N	287.366	4.429	50	40	CIGB	
CCCC(C)(C)OOC(C)(C)C#C[C@](C)(O)C(C)(C)C	2273603	SUXUPOIBXJHHHJ-KRWDZBQOSA-N	284.440	4.092	50	40	CIGB	
Cn1c(/C(C#N)=C/c2c[nH]c3ccccc23)nc2ccccc21	3899813	ZWDXJVLANBXWPI-JLHYYAGUSA-N	298.349	4.119	50	40	CIGB	
CC(C)c1ccc2ncc(CBr)cc2c1	72226745	SJCDGNZLVVZWQP-UHFFFAOYSA-N	264.166	4.253	50	40	CIGB	
N#C/C(=C(O)\C=C\c1ccccc1)c1nc2ccccc2[nH]1	101646643	XGQJIGHTNXJKFP-UDUOVWRXSA-N	287.322	4.069	50	40	CIGB