smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@H]1CC=C2C[C@@H](Cl)CC[C@]2(C)[C@@H]1C	71784955	OFIFBICEMMFTHA-VCDKRKBESA-N	212.764	4.386	50	40	BIGB	
Nc1ccc(S(F)(F)(F)(F)F)c(F)c1	103627835	LEFXKCNMPBLQOQ-UHFFFAOYSA-N	237.168	4.065	50	40	BIGB	
ClCCCSc1ccccc1Cl	19803049	CJKMDEQMVRWVRR-UHFFFAOYSA-N	221.152	4.061	50	40	BIGB	in-vitro
COc1ccc(/C(C#N)=C/c2ccccc2C)cc1	408581184	HIZCJRQLDALQNZ-LFIBNONCSA-N	249.313	4.068	50	40	BIGB	
N#Cc1ccccc1S(F)(F)(F)(F)F	104897123	HZMOEVCJSPRORJ-UHFFFAOYSA-N	229.173	4.216	50	40	BIGB	
CC(C)c1cccc(C(=O)CCCCCl)c1	394536024	OLHVEGXRWUBNJS-UHFFFAOYSA-N	238.758	4.402	50	40	BIGB	
Cc1cc(C)c(C)c(C(=O)CCCCl)c1C	36193696	AYTJJESMHPGMOJ-UHFFFAOYSA-N	238.758	4.122	50	40	BIGB	
Cc1ccc2ccccc2c1CBr	89065592	KHIPWBHOPWKEDV-UHFFFAOYSA-N	235.124	4.043	50	40	BIGB	
CCCCC#CC(C)(C)OOC(C)(C)CCC	2292609	UBINIEGBMGHJIL-UHFFFAOYSA-N	240.387	4.486	50	40	BIGB	
S=C=Nc1ccc(-c2ccccc2)cc1	1698356	WPYSJFXXQNITBC-UHFFFAOYSA-N	211.289	4.088	50	40	BIGB	
ClCCCC#Cc1ccc(Cl)c(Cl)c1	95633495	KHHZFTPKTQPDIH-UHFFFAOYSA-N	247.552	4.364	50	40	BIGB	
Cl[C@H]1c2cccc3cccc(c23)[C@H]1Cl	85629606	YXSOZTOONQRVSS-TXEJJXNPSA-N	223.102	4.413	50	40	BIGB	
Cc1ccccc1C(=O)[C@@H](Cl)c1ccccc1	127030790	KFFMSVMKLDZWHE-AWEZNQCLSA-N	244.721	4.158	50	40	BIGB	
N#C/C(=C/C=C/c1ccco1)c1ccccc1F	33431549	FHTQFBXZGKMTJX-OITAKYAHSA-N	239.249	4.039	50	40	BIGB	
Cc1ccc(Cl)c(N=C=S)c1Cl	20545879	OFERGZYJXXNVDN-UHFFFAOYSA-N	218.108	4.036	50	40	BIGB	in-vitro
ClCc1cccc(-c2nc3ccccc3o2)c1	20384945	MHXVMGSQMXOKDL-UHFFFAOYSA-N	243.693	4.234	50	40	BIGB	
FC(F)(F)c1cc(Cl)ccc1CCl	57953337	RKCUWMDOGLJXLM-UHFFFAOYSA-N	229.028	4.098	50	40	BIGB	in-vitro
CCCCCCCCC[C@@H]1OC[C@H](CCl)O1	1676107	NYCWISHLUFFLGE-QWHCGFSZSA-N	248.794	4.107	50	40	BIGB	
[C-]#[N+]CCC(c1ccccc1)c1ccccc1	95686705	KTTNVOBIUOVURO-UHFFFAOYSA-N	221.303	4.128	50	40	BIGB	
CC(C)=C=NC(C)(C)C[C@H](C)O[Si](C)(C)C	195770044	XWUQTGMSMJFEDE-LBPRGKRZSA-N	241.451	4.031	50	40	BIGB	
ClCc1ccc(CCc2ccccc2)cc1	2389363	KPTSLALCCGBCOB-UHFFFAOYSA-N	230.738	4.211	50	40	BIGB	
Cc1cc(C#CCCCCl)ccc1Cl	95631709	LXBFGHLNXHVMRV-UHFFFAOYSA-N	227.134	4.019	50	40	BIGB	
Cc1ccc(/C(C#N)=C/c2ccccc2C)cc1	6473847	WYEGKEOBJSPGEX-GZTJUZNOSA-N	233.314	4.368	50	40	BIGB	
Cc1ccc(-c2ccc(/C=C/C=O)o2)cc1Cl	8550860	FQNAXUFJSNIZSU-NSCUHMNNSA-N	246.693	4.121	50	40	BIGB	
O=C(Cl)c1cc(Cl)c(Cl)cc1Cl	83184262	BONFTDXNVIOQBZ-UHFFFAOYSA-N	243.904	4.026	50	40	BIGB	in-vitro
CC[C@H](Cl)C(=O)c1ccc(CC(C)C)cc1	34119460	RQERKMKGSPKFQB-ZDUSSCGKSA-N	238.758	4.085	50	40	BIGB	
Fc1ccc(C(F)(F)F)c(C(Cl)Cl)c1	100045430	OPIPZFYWPRCKCJ-UHFFFAOYSA-N	247.018	4.321	50	40	BIGB	
Cc1ccc2ccccc2c1C(=O)CCCCl	36197323	NCZCYHNHTBWHSX-UHFFFAOYSA-N	246.737	4.350	50	40	BIGB	
N#Cc1cc(F)cc(S(F)(F)(F)(F)F)c1	97950021	CELRFAAFKVCSNJ-UHFFFAOYSA-N	247.163	4.355	50	40	BIGB	
CC(C)c1ccc(C(=O)C(C)(C)CCl)cc1	382674655	LCXIYKAXIAGUMC-UHFFFAOYSA-N	238.758	4.258	50	40	BIGB	
Cc1ccc(C(=O)CCCCl)c2ccccc12	36182976	MJAXIZMJHPUJDD-UHFFFAOYSA-N	246.737	4.350	50	40	BIGB	
Cc1cccc(C(=O)[C@H](Cl)c2ccccc2)c1	127054750	TWIWDTAEVNLQOB-CQSZACIVSA-N	244.721	4.158	50	40	BIGB	
Cc1cccc(C(=O)CCCCCCCl)c1	2514113	XBLWGKSVVNSHAP-UHFFFAOYSA-N	238.758	4.367	50	40	BIGB	
CCCCCCCCCC[C@@H](Cl)C(=O)O	79979409	VMDJHUIQKPMKOC-LLVKDONJSA-N	234.767	4.209	50	40	BIGB	
Cc1cccc(/C(=C\C#N)c2ccc(F)cc2)c1	26897148	WOVOHOUCZOGOOK-SXGWCWSVSA-N	237.277	4.089	50	40	BIGB	
Cc1ccccc1C(=O)[C@H](Cl)c1ccccc1	127030562	KFFMSVMKLDZWHE-CQSZACIVSA-N	244.721	4.158	50	40	BIGB	
CCCC[C@H](CC)CC[C@H](C)OC(=O)CCl	1566558	WHILRJFVJSPSMF-RYUDHWBXSA-N	248.794	4.154	50	40	BIGB	
FCCCCCCCCCCBr	2040788	DYOWVHGOABEVDK-UHFFFAOYSA-N	239.172	4.472	50	40	BIGB	
Fc1ccc(-c2ccccc2CCl)cc1	54008356	DTGKKRANLQJSBH-UHFFFAOYSA-N	220.674	4.232	50	40	BIGB	
Cl[C@H]1CCc2ccccc2[C@@H]1c1ccccc1	1685767	HUZNQSIJUUWCBF-HOTGVXAUSA-N	242.749	4.372	50	40	BIGB	
COc1ccc(/C(C#N)=C/c2ccc(C)cc2)cc1	137719780	QWRBORBRVWWDCG-LFIBNONCSA-N	249.313	4.068	50	40	BIGB	
Cc1ccc(-c2cccc(CCl)c2)cc1	49781000	IMUOKEXXQVUTRZ-UHFFFAOYSA-N	216.711	4.401	50	40	BIGB	
CC[C@H](Cl)C(=O)c1ccc(C(C)C)cc1	71423489	WBQPJRRYQHBGLY-LBPRGKRZSA-N	224.731	4.010	50	40	BIGB	
Cc1ccc(C(=O)CCCCCl)c(Cl)c1	308809293	QIZXRFJKINVLGM-UHFFFAOYSA-N	245.149	4.240	50	40	BIGB	
Cc1ccccc1COc1ccc(/C=C/C#N)cc1	76562892	XHYGPXIRFJCKPV-GQCTYLIASA-N	249.313	4.111	50	40	BIGB	
CCCCCc1ccc(OC(=O)Cl)cc1	2362803670	VTKWQWQAVIYJKR-UHFFFAOYSA-N	226.703	4.157	50	40	BIGB	
O=C=Nc1ccc(S(F)(F)(F)(F)F)cc1	100802951	ZQIFUGCBLHVOBX-UHFFFAOYSA-N	245.172	4.311	50	40	BIGB	
Cc1c(C)c(C)c2c(c1C)[C@H](Cl)[C@H]2Cl	1638547	QRKVUVLRBSCQHM-RYUDHWBXSA-N	229.150	4.494	50	40	BIGB	
CC[C@@H](Cl)C(=O)c1c(C)c(C)cc(C)c1C	71423594	NBJGETWDOOSQGL-GFCCVEGCSA-N	238.758	4.120	50	40	BIGB	
N#C/C(=C/c1ccc[nH]1)c1cccc2ccccc12	6496616	IJYQVYFVORXZRD-KAMYIIQDSA-N	244.297	4.232	50	40	BIGB	
O=P(Cl)(Cl)/C=C/c1ccccc1	95670982	JZCWUZUUPGUVRB-VOTSOKGWSA-N	221.023	4.328	50	40	BIGB	
CCCCn1c([C@H](C)Cl)nc2ccccc21	36909375	YXGZUICBPUEJPW-JTQLQIEISA-N	236.746	4.136	50	40	BIGB	
CC(C)c1cccc(C(=O)C(C)(C)CCl)c1	382677478	YQPDMCVMPJEGLK-UHFFFAOYSA-N	238.758	4.258	50	40	BIGB	
CCCCC/C(C=O)=C\[C@H]1CC=CCC1	17283958	AOAXHWUVPBPQLN-UQRISPGASA-N	206.329	4.048	50	40	BIGB	
CCCCCSc1ccc(C(=O)Cl)cc1	95739470	OATXYVLSVZLKMK-UHFFFAOYSA-N	242.771	4.348	50	40	BIGB	
Cl[C@@H]1CCC[C@@H]1CCc1ccccc1	71129080	ULRXOVOBKADDLS-CHWSQXEVSA-N	208.732	4.027	50	40	BIGB	
CC(C)(Cl)CSSCC(C)(C)Cl	1568399	LGWXFHMMYPUWPS-UHFFFAOYSA-N	247.256	4.403	50	40	BIGB	
N#C/C(=C\c1ccc(Cl)cc1)c1ccccc1	47517	WHZUHCZQGFNGNH-GXDHUFHOSA-N	239.705	4.404	50	40	BIGB	
N#C/C(=C/c1ccc(F)cc1)c1cccc(F)c1	409389637	CGSFHVOMPSLLAQ-JYRVWZFOSA-N	241.240	4.029	50	40	BIGB	
Cc1ccc(S(F)(F)(F)(F)F)cc1C=O	97949982	RIRPLPSFPWBNQF-UHFFFAOYSA-N	246.200	4.465	50	40	BIGB	
CCCCC/C(C=O)=C/[C@H]1CC=CCC1	5523635	AOAXHWUVPBPQLN-UROBUVALSA-N	206.329	4.048	50	40	BIGB	
C=C(OC(C)(C)C)O[Si](C)(C)C(C)(C)C	170014233	YSGPQBUGNZSBGY-UHFFFAOYSA-N	230.424	4.295	50	40	BIGB	in-vitro
N#CC(C#N)=C1CCCC[C@H]1C1=CCCCC1	1456188	DXKCEXHIURJAGO-AWEZNQCLSA-N	226.323	4.021	50	40	BIGB	
Cc1ccc(/C=C(\C#N)c2ccccc2)cc1	1625665	WBZHGDSETMQLHT-LFIBNONCSA-N	219.287	4.059	50	40	BIGB	
Cc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)o1	30836526	VCQUVHRXAZFNTD-WQLSENKSSA-N	243.693	4.306	50	40	BIGB	
CCCCSSC(Cl)(Cl)Cl	1737276	SCHLSKVLMDSCQQ-UHFFFAOYSA-N	239.620	4.496	50	40	BIGB	
CNCc1cccc(S(F)(F)(F)(F)F)c1	100550570	OEKCOXNPMCKNQA-UHFFFAOYSA-N	247.232	4.063	50	40	BIGB	
Cc1ccccc1C(=O)CCCCCCCl	2514108	PHQHEYKHKKBLCC-UHFFFAOYSA-N	238.758	4.367	50	40	BIGB	
ClCCSc1cc(Cl)ccc1Cl	3887667	HYFSHARHKLFQTF-UHFFFAOYSA-N	241.570	4.324	50	40	BIGB	
CC(C)(C)c1ccc(OCCCl)c(Cl)c1	1641205	XFUFWZSWAIXWHV-UHFFFAOYSA-N	247.165	4.255	50	40	BIGB	
Cc1cccc(Cl)c1C(=O)C(C)(C)CCl	308807838	PJPWKJZAJVTYEZ-UHFFFAOYSA-N	245.149	4.096	50	40	BIGB	
ClCc1c(Cl)ccc(Cl)c1Cl	1997109	HOLOJLLLDKVVJY-UHFFFAOYSA-N	229.921	4.386	50	40	BIGB	
Cc1ccc2cc(CCl)c(Cl)nc2c1C	3327248	WGNBVVFJVKLVHH-UHFFFAOYSA-N	240.133	4.244	50	40	BIGB	
N#CCc1ccc(S(F)(F)(F)(F)F)cc1	97950016	APQCOBQUUKSALE-UHFFFAOYSA-N	243.200	4.410	50	40	BIGB	
Cc1c(C)c(C)c(C(=O)[C@H](C)Cl)c(C)c1C	20553623	WIGMLUJFDRGLTA-LBPRGKRZSA-N	238.758	4.039	50	40	BIGB	
ClCCN(C1CCCCC1)C1CCCCC1	1718328	IUHGQAVEFDOGBX-UHFFFAOYSA-N	243.822	4.193	50	40	BIGB	
N#C/C(=C/c1cccc(F)c1)c1cccc(F)c1	409394307	YJMSNHVLLRLRMM-QPEQYQDCSA-N	241.240	4.029	50	40	BIGB	
O=C(CCCCCCCl)c1cccc(F)c1	2378510	ZGAFPIKIOVMZQM-UHFFFAOYSA-N	242.721	4.198	50	40	BIGB	
C[C@@H](Cl)c1ncc(-c2ccc3c(c2)CCC3)o1	72207542	NVEMRJHHNUPVMC-SECBINFHSA-N	247.725	4.130	50	40	BIGB	
O=CC1=C(c2ccc(Cl)cc2)CCC2(CC2)C1	217526090	SSPWSOVTJRTQNW-UHFFFAOYSA-N	246.737	4.257	50	40	BIGB	
ClCCN(c1ccccc1)c1ccccc1	39426512	LCSRYMIEHTXEPZ-UHFFFAOYSA-N	231.726	4.064	50	40	BIGB	
CCCC(=O)/C=C\S(F)(F)(F)(F)F	97949942	LJUKKPHODOMKLJ-PLNGDYQASA-N	224.194	4.168	50	40	BIGB	
CC[C@H](Cl)C(=O)c1ccc(C)c2ccccc12	575358617	ITYXDVHRBHCMHE-AWEZNQCLSA-N	246.737	4.348	50	40	BIGB	
FC(F)(F)c1cc(Cl)cc(CCl)c1	82046636	FOQBFQXSUXETKX-UHFFFAOYSA-N	229.028	4.098	50	40	BIGB	
O=C(CCCCCCCl)c1ccc(F)cc1	2378506	CIIVWKNBUBKCJA-UHFFFAOYSA-N	242.721	4.198	50	40	BIGB	
Cc1cccc(/C=C(/C#N)c2ccccc2F)c1	33650881	INVADCZVRIASPB-UVTDQMKNSA-N	237.277	4.198	50	40	BIGB	
N#CC(C#N)=C1CCCC[C@@H]1C1=CCCCC1	1456187	DXKCEXHIURJAGO-CQSZACIVSA-N	226.323	4.021	50	40	BIGB	
CCCCCCCCCCOCCCl	100075490	JRCCMUQICHIVTF-UHFFFAOYSA-N	220.784	4.383	50	40	BIGB	
N#C/C(=C/c1ccccc1F)c1cccc(F)c1	409393311	PZWICYBSOSJYDW-JYRVWZFOSA-N	241.240	4.029	50	40	BIGB	
ClCCCCCCCc1ccccc1	2579148	PNUBJDFTMKBZJK-UHFFFAOYSA-N	210.748	4.418	50	40	BIGB	
COc1ccccc1/C=C(\C#N)c1ccc(C)cc1	73014	YHSDTJBWUVUYMO-LFIBNONCSA-N	249.313	4.068	50	40	BIGB	
Cc1ccc(-c2ccccc2)c(C(=O)Cl)c1	140783663	QCEBKAVBSMVTRK-UHFFFAOYSA-N	230.694	4.041	50	40	BIGB	in-vitro
CCCC[C@H](CC)CC[C@@H](C)OC(=O)CCl	1566556	WHILRJFVJSPSMF-NEPJUHHUSA-N	248.794	4.154	50	40	BIGB	
CC[C@@H](Cl)CS(F)(F)(F)(F)F	144605461	LYCHZBAQRLZXTE-SCSAIBSYSA-N	218.618	4.302	50	40	BIGB	
CCO[C@@H](CCCl)c1ccc(Cl)cc1	1690192	KRIHHRGWTCCRDL-NSHDSACASA-N	233.138	4.047	50	40	BIGB	
Cc1c(C)c(C)c(CBr)c(C)c1C	69803692	KRNSKBDDWIOLTO-UHFFFAOYSA-N	241.172	4.124	50	40	BIGB	
CC(C)CCSc1ccc(C(=O)Cl)cc1	95739825	NPXGQALGCCWLMD-UHFFFAOYSA-N	242.771	4.204	50	40	BIGB	
CCn1c([C@@H](C)Cl)nc2cccc(Cl)c21	37412801	NFZCXOFRLYRGMU-SSDOTTSWSA-N	243.137	4.009	50	40	BIGB	
Cc1cc(C=O)cc(S(F)(F)(F)(F)F)c1	97949984	MBCKIHKPQIVSBW-UHFFFAOYSA-N	246.200	4.465	50	40	BIGB	
COc1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1	13467616	WVMJNHZPMOQYNR-LFIBNONCSA-N	249.313	4.068	50	40	BIGB	
O=C(CCCCl)c1csc2ccccc12	38294164	YAOVFQLGNBQBNN-UHFFFAOYSA-N	238.739	4.103	50	40	BIGB	
CC(C)(CBr)c1ccccc1Cl	49741510	FSOVYXOQVGSMHN-UHFFFAOYSA-N	247.563	4.013	50	40	BIGB	in-vitro
N#C/C=C(\c1ccccc1)c1c[nH]c2ccccc12	4982867	CVCOTWLRMCKVGQ-GXDHUFHOSA-N	244.297	4.123	50	40	BIGB	
CO/C(=N\c1ccccc1)SSC(C)C	17061325	VXBZGOXXNIJLSE-VAWYXSNFSA-N	241.381	4.110	50	40	BIGB	
Cc1ccccc1/C=C(/C#N)c1ccccc1F	6451432	XPHADHJXIARJCE-UVTDQMKNSA-N	237.277	4.198	50	40	BIGB	
ClCc1ccc2oc3ccccc3c2c1	4205203	GIFOQCQVDHKICV-UHFFFAOYSA-N	216.667	4.325	50	40	BIGB	
C[C@@H](Cl)c1ccc(C(F)(F)F)cc1	57332967	CKKMRMKMZIDSDS-ZCFIWIBFSA-N	208.610	4.005	50	40	BIGB	in-vitro
Cc1cccc(-c2ccc(C(=O)Cl)cc2)c1	146231317	OHGWBBZZNQVOGE-UHFFFAOYSA-N	230.694	4.041	50	40	BIGB	
Cl[C@@H]1c2cccc3cccc(c23)[C@H]1Cl	1733721	YXSOZTOONQRVSS-VXGBXAGGSA-N	223.102	4.413	50	40	BIGB	
O=C/C=C\c1c2ccccc2cc2ccccc12	44075643	NLHDGEXLFCDTHQ-YHYXMXQVSA-N	232.282	4.205	50	40	BIGB	
CCO/C(=C/C1CCCCC1)O[Si](C)(C)C	195819482	SUZKJSNJNLJBDJ-QBFSEMIESA-N	242.435	4.296	50	40	BIGB	
ClCCSc1ccc2ccccc2c1	1736440	AJHWGOSSSHMWPC-UHFFFAOYSA-N	222.740	4.171	50	40	BIGB	
O=P(Cl)(Cl)/C=C\c1ccccc1	107400873	JZCWUZUUPGUVRB-SREVYHEPSA-N	221.023	4.328	50	40	BIGB	
CCOc1ccc(/C=C(/C#N)c2ccccc2)cc1	33682863	HBCVADYAIJUHSO-VBKFSLOCSA-N	249.313	4.149	50	40	BIGB	
Cc1ccc(/C=C(/C#N)c2ccccc2F)s1	33740767	BWBVHBGFCPRLQA-FLIBITNWSA-N	243.306	4.260	50	40	BIGB	
Cc1ccc(S[C@@H]2CCC[C@@H]2Cl)cc1	1700453	HKIBYGBWCWIFEL-NWDGAFQWSA-N	226.772	4.247	50	40	BIGB	
O=C(CCCCCCCl)c1ccccc1	2567552	IBUIBNBWCOAMTI-UHFFFAOYSA-N	224.731	4.059	50	40	BIGB	
O=C(CCCCCCl)c1ccc(Cl)cc1	43210695	IENOQTJUTYTSEZ-UHFFFAOYSA-N	245.149	4.322	50	40	BIGB	
C[C@H]1CC[C@H]2C[C@H](Cl)CC[C@]2(C)[C@@H]1C	104095271	JJTRKHXAVGMFDZ-OBPIAQAESA-N	214.780	4.466	50	40	BIGB	
Cc1ccc(-c2ccccc2C(=O)Cl)cc1	34293940	CWYDJVNQLOTFNE-UHFFFAOYSA-N	230.694	4.041	50	40	BIGB	
CCSc1ccc(C(=O)CCCCl)cc1	36198230	VOOSEFNZRZCNAI-UHFFFAOYSA-N	242.771	4.000	50	40	BIGB	
CCCc1ccc(C(=O)CCCCCl)cc1	147591397	MCBYQHIUALVAOA-UHFFFAOYSA-N	238.758	4.231	50	40	BIGB	
N#CC(C#N)=C1[C@H]2CCC[C@@H]1CC1=C2CCCC1	493697	HFJFJWNCFKAXRI-DOMZBBRYSA-N	238.334	4.021	50	40	BIGB	
CC[C@@H](CCl)NC(CC(C)C)CC(C)C	5599067	DSGVSKWRYURAOG-LBPRGKRZSA-N	233.827	4.054	50	40	BIGB	
Cc1ccsc1/C=C(/C#N)c1ccccc1F	6861307	SNOFPOZKXVMKDX-FLIBITNWSA-N	243.306	4.260	50	40	BIGB	
Cc1ccc(/C=C/CCBr)cc1C	49738246	LLAQEBBJZFBDKR-HWKANZROSA-N	239.156	4.102	50	40	BIGB	
C[C@@H](Br)c1ccc(C(C)(C)C)cc1	57217635	UCYDYXJGZGNKDF-SECBINFHSA-N	241.172	4.440	50	40	BIGB	
ClCc1cccc(-c2ccccc2)c1	49779919	YKRYFMJQINAEOO-UHFFFAOYSA-N	202.684	4.092	50	40	BIGB	
CC(C)c1ccc([C@H](C)Br)cc1	57368620	RZANZYMHOGTILI-VIFPVBQESA-N	227.145	4.266	50	40	BIGB	in-vitro
Cc1c(Cl)cccc1C#CCCCCl	95631607	KURWXWAICJQIQF-UHFFFAOYSA-N	227.134	4.019	50	40	BIGB	
O=C(Cl)c1ccc(/N=N\c2ccccc2)cc1	100005711	RYMHZBAYPLCCAC-NXVVXOECSA-N	244.681	4.481	50	40	BIGB	
Clc1nc2ccccc2cc1C(Cl)Cl	59270158	GANXPQHHJOMNKB-UHFFFAOYSA-N	246.524	4.364	50	40	BIGB	
Cl[C@@H]1CCC[C@H]1CCc1ccccc1	71129078	ULRXOVOBKADDLS-QWHCGFSZSA-N	208.732	4.027	50	40	BIGB	
N#C/C(=C/c1cccc(Cl)c1)c1ccccc1	209147975	IKKIIFUBBJYCPG-ZROIWOOFSA-N	239.705	4.404	50	40	BIGB	
ClC/C(=N/c1ccccc1)Nc1ccccc1	88604458	VFLWOCZDHNWJLZ-UHFFFAOYSA-N	244.725	4.068	50	40	BIGB	
Cc1cc(C)c(/C=C(\C#N)c2ccccn2)cc1C	7155390	ZYDSIGANGCWKPA-MHWRWJLKSA-N	248.329	4.071	50	40	BIGB	
Cc1ccc(/C(C#N)=C/c2ccccc2)cc1	1597844	NPFAQCMNIVOGNK-LFIBNONCSA-N	219.287	4.059	50	40	BIGB	
CC(C)(C)C1CCC(CBr)CC1	71083849	OXGDKDFWZLJUSQ-UHFFFAOYSA-N	233.193	4.234	50	40	BIGB	
Cc1cc(/C=C(\C#N)c2ccccc2)cc(C)c1O	108167453	BEWGENRWQHXCCT-MHWRWJLKSA-N	249.313	4.073	50	40	BIGB	
C[C@H](N=C=S)c1ccc(Cl)cc1Cl	19983634	MLWHKYLIKPGDMV-LURJTMIESA-N	232.135	4.157	50	40	BIGB	in-vitro
CCCCc1ccc(C(=O)CCCCl)cc1	36164198	HFPQNZLLGZZPTH-UHFFFAOYSA-N	238.758	4.231	50	40	BIGB	
ClCC=C(c1ccccc1)c1ccccc1	77054736	MTOVXZPDHLKNAO-UHFFFAOYSA-N	228.722	4.357	50	40	BIGB	
Cl[C@@H]1CCc2ccccc2[C@@H]1c1ccccc1	1685765	HUZNQSIJUUWCBF-CVEARBPZSA-N	242.749	4.372	50	40	BIGB	
Cl[C@H]1CCC[C@@H]1CCc1ccccc1	71129076	ULRXOVOBKADDLS-OLZOCXBDSA-N	208.732	4.027	50	40	BIGB	
Cc1cc(C)c(/C=C(\C#N)c2ccccn2)c(C)c1	5883672	XTQCNMONINRPRU-XNTDXEJSSA-N	248.329	4.071	50	40	BIGB	
Cc1ccccc1OCc1ccccc1CCl	71606490	MIECNVDASNEPRD-UHFFFAOYSA-N	246.737	4.313	50	40	BIGB	
Cc1ccc(N/C=C(\C#N)c2cccs2)cc1	100142708	ATAQYMQMLUJKAB-ZRDIBKRKSA-N	240.331	4.033	50	40	BIGB	
N#C/C(=C\c1ccc(Cl)s1)c1ccccc1	920254	FJBCCKGCYDIWKO-DHZHZOJOSA-N	245.734	4.466	50	40	BIGB	
Cc1cccc(COc2ccc(/C=C/C#N)cc2)c1	409023928	FNSPNCPAXXHFBR-ZZXKWVIFSA-N	249.313	4.111	50	40	BIGB	
Cc1ccccc1-c1ccc(C(=O)Cl)cc1	139918570	RBEJANIJBFDYQG-UHFFFAOYSA-N	230.694	4.041	50	40	BIGB	
Cc1ccc(C(=O)CCCCCl)cc1Cl	222275991	VQLGDWAPCBWYKB-UHFFFAOYSA-N	245.149	4.240	50	40	BIGB	
CCCCCCCCCC[C@H](Cl)C(=O)O	79979407	VMDJHUIQKPMKOC-NSHDSACASA-N	234.767	4.209	50	40	BIGB	
Cc1ccc(CCl)cc1OCc1ccccc1	16123925	RPZJKCRZVMZBLL-UHFFFAOYSA-N	246.737	4.313	50	40	BIGB	
N#CC(C#N)=C1[C@@H]2CCC[C@@H]1C1=C(CCCC1)C2	100671131	HFJFJWNCFKAXRI-IUODEOHRSA-N	238.334	4.021	50	40	BIGB	
Cc1ccc(S[C@H]2CCC[C@H]2Cl)cc1	1700450	HKIBYGBWCWIFEL-NEPJUHHUSA-N	226.772	4.247	50	40	BIGB	
C[C@H]1[C@H](C)CC=C2C[C@H](Cl)CC[C@@]21C	254483694	OFIFBICEMMFTHA-LYIQGSDWSA-N	212.764	4.386	50	40	BIGB	
C[C@H]1CC=C2C[C@@H](Cl)CC[C@]2(C)[C@@H]1C	71784956	OFIFBICEMMFTHA-JULQROHOSA-N	212.764	4.386	50	40	BIGB	
C[C@@H](Cl)C(=O)c1ccccc1-c1ccccc1	575357835	VETNPAXYWDYEEA-LLVKDONJSA-N	244.721	4.164	50	40	BIGB	
CC[C@H](Cl)C(=O)c1c(C)ccc2ccccc12	575358591	UPWVUROLBWJABU-ZDUSSCGKSA-N	246.737	4.348	50	40	BIGB	
C[C@H](Br)c1cccc2ccccc12	57214488	QWECYQJPMOAXMH-VIFPVBQESA-N	235.124	4.296	50	40	BIGB	
CSc1ccc(C(=O)CCCCCl)cc1	204379151	ZJEYRCSWWOBHKQ-UHFFFAOYSA-N	242.771	4.000	50	40	BIGB	
C[C@H](Cl)c1ncc(-c2ccc3c(c2)CCC3)o1	72207541	NVEMRJHHNUPVMC-VIFPVBQESA-N	247.725	4.130	50	40	BIGB	
CC(C)(C)c1ccc(C#CCCCCl)cc1	95631510	YUYGUSCHGMBSEP-UHFFFAOYSA-N	234.770	4.355	50	40	BIGB	
Cc1ccc(/C=C(/C#N)c2ccccc2F)cc1	33761736	ZNJYLFKDJBJMLL-UVTDQMKNSA-N	237.277	4.198	50	40	BIGB	
COc1ccc(-c2ccccc2)cc1N=C=S	2168488	TZRMLJYZKZTEFW-UHFFFAOYSA-N	241.315	4.097	50	40	BIGB	
Cc1cc(Cl)ccc1C#CCCCCl	95633452	HQEIPZIUAICOOM-UHFFFAOYSA-N	227.134	4.019	50	40	BIGB	
Cc1ccsc1/C=C(\C#N)c1ccccc1	1100292	WOGREWIWBMGCDO-UKTHLTGXSA-N	225.316	4.121	50	40	BIGB	
CC(C)Cc1ccc(C(=O)CCCCl)cc1	36164203	GFUUIIZBLSWVOI-UHFFFAOYSA-N	238.758	4.087	50	40	BIGB	
S=C=Nc1cccc2c(N=C=S)cccc12	1680481	GDZKOGLUMKYXSW-UHFFFAOYSA-N	242.328	4.308	50	40	BIGB	
CC1(C)CCC(C)(C)c2cc(N=C=O)ccc21	159047	LXYXLYBFNUDHOM-UHFFFAOYSA-N	229.323	4.003	50	40	BIGB	
Cc1ccc(Cl)cc1C#CCCCCl	95631760	KDEQRUWCVHDEPB-UHFFFAOYSA-N	227.134	4.019	50	40	BIGB	
O=Cc1ccccc1S(F)(F)(F)(F)F	104897085	FRBBAVYYZKQQQB-UHFFFAOYSA-N	232.173	4.157	50	40	BIGB	
ClCc1cc2ccccc2cc1CCl	2565759	LFJANESFAGYVTE-UHFFFAOYSA-N	225.118	4.317	50	40	BIGB	
CC(C)O[C@@H](CCCl)c1ccc(Cl)cc1	1690200	KBQWSWLWXZTIKB-LBPRGKRZSA-N	247.165	4.435	50	40	BIGB	
CC(C)=CCC(CC=C(C)C)/C(C)=C/C=O	3882086	FCTUUDRIJRIQDN-GXDHUFHOSA-N	220.356	4.460	50	40	BIGB	biogenic
C[C@H]1CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082283	QWZKRYMGYTUJGN-JTQLQIEISA-N	234.726	4.113	50	40	BIGB	
CCCCCCCOc1ccc(N=C=O)cc1	2568115	KJMZSDMQWFWLCX-UHFFFAOYSA-N	233.311	4.003	50	40	BIGB	
Cc1ccc(/C=C(/C#N)c2cccc(Cl)c2)o1	408598668	HXEGARCJOSKJFX-WQLSENKSSA-N	243.693	4.306	50	40	BIGB	
N#C/C(=C/C=C/c1ccco1)c1cccc(F)c1	409392085	KSLBMLRHQDXKRA-IXZMWWFOSA-N	239.249	4.039	50	40	BIGB	
Cc1ccc(COc2ccc(/C=C/C#N)cc2)cc1	33453422	JETDPMAHJGBYPS-NSCUHMNNSA-N	249.313	4.111	50	40	BIGB	
CC[C@@H](C)CCCCCCBr	2392181	ZJNLJOBGZKLZQT-SNVBAGLBSA-N	221.182	4.378	50	40	BIGB	
Cc1cc(C(=O)CCCCCCl)ccc1F	43212717	ORVJINGQZBUPLA-UHFFFAOYSA-N	242.721	4.116	50	40	BIGB	
Nc1ccc(S(F)(F)(F)(F)F)cc1F	97950017	VNFMUDAEGKTTOA-UHFFFAOYSA-N	237.168	4.065	50	40	BIGB	
N#C/C(=C\c1ccccc1)c1ccc(F)cc1F	1597795	TVRQEWMHECDWQN-XYOKQWHBSA-N	241.240	4.029	50	40	BIGB	
CCCCCCCCSCCCl	2579145	KPAIOQAAUBRTCA-UHFFFAOYSA-N	208.798	4.319	50	40	BIGB	
N#C/C(=C/c1ccccc1Cl)c1ccccc1	12375726	GXNYLJUZCHBIMY-UVTDQMKNSA-N	239.705	4.404	50	40	BIGB	
CC(C)(C)c1cccc(C(=O)CCCCl)c1	382674559	KYLHSYXIOSIBFX-UHFFFAOYSA-N	238.758	4.186	50	40	BIGB	
C[C@@H]1CC=C2C[C@H](Cl)CC[C@@]2(C)[C@@H]1C	222094281	OFIFBICEMMFTHA-WFFHOREQSA-N	212.764	4.386	50	40	BIGB	
Cc1ccc(-c2nc(CCl)c(C)o2)c(C)c1	65335528	WSVPUYRODSRDDS-UHFFFAOYSA-N	235.714	4.006	50	40	BIGB	
Cc1cc(C)c(C(=O)CCCCCl)c(C)c1	382722906	OLUHDAOPKKXLAW-UHFFFAOYSA-N	238.758	4.204	50	40	BIGB	
CCn1c([C@H](C)Cl)nc2cc(Cl)ccc21	36909886	PWRLKEARCAFSRD-ZETCQYMHSA-N	243.137	4.009	50	40	BIGB	
O=C/C=C\C=C/C=C\C=C/C=C\c1ccccc1	5030069	WLBCUYQHLGAVNZ-MJZSMNRUSA-N	236.314	4.124	50	40	BIGB	
Cc1ccc(N/C=C(/C#N)c2ccsc2)cc1	100142709	MUMLJJBCDLNKTP-LCYFTJDESA-N	240.331	4.033	50	40	BIGB	
CCCC[C@@H](CC)CC[C@@H](C)OC(=O)CCl	1566555	WHILRJFVJSPSMF-VXGBXAGGSA-N	248.794	4.154	50	40	BIGB	
O=C(CCCl)c1ccc(-c2ccccc2)cc1	1668585	WOWJDSIOZZVYNR-UHFFFAOYSA-N	244.721	4.165	50	40	BIGB	
ClCCN1c2ccccc2Oc2ccccc21	1684071	JCBSBYFZUWVZEH-UHFFFAOYSA-N	245.709	4.169	50	40	BIGB	
CC[C@H](C)CCCCCCBr	82220936	ZJNLJOBGZKLZQT-JTQLQIEISA-N	221.182	4.378	50	40	BIGB	
N#C/C(=C\C=C\c1ccccc1)c1ccccc1	16939443	MEAXDVRKAWCVJF-UVZCHINQSA-N	231.298	4.307	50	40	BIGB	
CCO[C@H](CCCl)c1ccc(Cl)cc1	2044169	KRIHHRGWTCCRDL-LLVKDONJSA-N	233.138	4.047	50	40	BIGB	
CC(C)c1ccc([C@@H](C)Br)cc1	57368616	RZANZYMHOGTILI-SECBINFHSA-N	227.145	4.266	50	40	BIGB	in-vitro
CC(C)=CCC/C(C)=C\CBr	90469976	JSCUZAYKVZXKQE-YFHOEESVSA-N	217.150	4.074	50	40	BIGB	
N#C/C(=C/c1ccc(F)cc1)c1ccccc1F	107563405	KVJUZHOWZGXFLB-XFXZXTDPSA-N	241.240	4.029	50	40	BIGB	
CC[C@@H](Cl)C(=O)c1ccc(C(C)C)cc1	71423490	WBQPJRRYQHBGLY-GFCCVEGCSA-N	224.731	4.010	50	40	BIGB	
CCCCCCCCCCC[C@](C)(O)C#N	104151715	AOJOMSGMLDZTLR-AWEZNQCLSA-N	225.376	4.182	50	40	BIGB	
N#C/C(=C/c1ccccc1)c1ccc(F)cc1F	1597796	TVRQEWMHECDWQN-WQLSENKSSA-N	241.240	4.029	50	40	BIGB	
CC[C@H](Cl)C(=O)c1ccc(C(C)(C)C)cc1	71423505	ZTZCNSDZZVFTKQ-LBPRGKRZSA-N	238.758	4.184	50	40	BIGB	
C[C@H]1CC[C@@H]2C[C@H](Cl)CC[C@]2(C)[C@@H]1C	104095263	JJTRKHXAVGMFDZ-ZOLYEBIHSA-N	214.780	4.466	50	40	BIGB	
CCCCP(=O)(CCl)CCCC	1835765	HDMSCHSNULTMAH-UHFFFAOYSA-N	210.685	4.146	50	40	BIGB	
ClCc1nc2ccccc2c2ccccc12	37868638	LIFHMKCDDVTICL-UHFFFAOYSA-N	227.694	4.127	50	40	BIGB	in-vitro
O=C(CCCCl)c1ccc2ccccc2c1	39201566	BKRIOLJJPMBRPT-UHFFFAOYSA-N	232.710	4.042	50	40	BIGB	
CCC(=C(C#N)C#N)c1ccc(C(C)C)cc1	2797219	OZKVTMLCPBVCBH-UHFFFAOYSA-N	224.307	4.021	50	40	BIGB	
ClCc1ccc(Cc2ccccc2)cc1	67175945	VYNOLHAQTWUNLJ-UHFFFAOYSA-N	216.711	4.016	50	40	BIGB	
S=[PH](C1CCCCC1)C1CCCCC1	150344059	OLBUKSXQHSVQIJ-UHFFFAOYSA-N	230.357	4.328	50	40	BIGB	
C[C@H](CCBr)c1ccc(Cl)cc1	49783446	XKACXKXQMMKRQQ-MRVPVSSYSA-N	247.563	4.229	50	40	BIGB	
Cc1ccc([C@@H](Cl)c2ccccc2)cc1	49588622	RRNSKPOVJIKVNB-AWEZNQCLSA-N	216.711	4.323	50	40	BIGB	
FC(F)(F)c1cccc(CCl)c1Cl	63339345	LQAIQKKLRQQAMM-UHFFFAOYSA-N	229.028	4.098	50	40	BIGB	
C[C@H](Cl)C(=O)c1ccccc1-c1ccccc1	575357836	VETNPAXYWDYEEA-NSHDSACASA-N	244.721	4.164	50	40	BIGB	
Clc1ccccc1CCCCBr	70791488	BZYARVADJIIBEB-UHFFFAOYSA-N	247.563	4.058	50	40	BIGB	
FC(F)(F)Sc1cccc(CCl)c1	2569261	DMFKZZXVNAKILD-UHFFFAOYSA-N	226.650	4.037	50	40	BIGB	
C=C(Br)CCCCCCCCl	2567408	DAHDYQUKJQTRBV-UHFFFAOYSA-N	239.584	4.474	50	40	BIGB	
CC(C)CCSc1cccc(C(=O)Cl)c1	95739826	QVKWSGGWTZVPBR-UHFFFAOYSA-N	242.771	4.204	50	40	BIGB	
N#C/C(=C/c1ccc(Cl)s1)c1ccccc1	15013690	FJBCCKGCYDIWKO-FLIBITNWSA-N	245.734	4.466	50	40	BIGB	
CCCCn1c([C@@H](C)Cl)nc2ccccc21	36909374	YXGZUICBPUEJPW-SNVBAGLBSA-N	236.746	4.136	50	40	BIGB	
CC1=C(/C=C/C(C)=C/C=O)C(C)(C)CCC1	4430041	OPSSCPNCFKJCFR-ANKZSMJWSA-N	218.340	4.214	50	40	BIGB	in-vitro
Cc1cc(C)c(CCl)c(C)c1Br	1609955	LSEDHNDZISRJSQ-UHFFFAOYSA-N	247.563	4.113	50	40	BIGB	
C[C@H]1[C@H](C)CC=C2C[C@H](Cl)CC[C@]21C	254483693	OFIFBICEMMFTHA-DNIRFERGSA-N	212.764	4.386	50	40	BIGB	
Cc1c2c(nc3ccccc13)[C@H](Cl)CCC2	3888774	ZEWLLWQVPGSFHQ-GFCCVEGCSA-N	231.726	4.159	50	40	BIGB	in-vitro
Cc1ccc(C)c(-c2nc(CCl)c(C)o2)c1	65335529	FSMOWVVULHIVTN-UHFFFAOYSA-N	235.714	4.006	50	40	BIGB	
CC1=C(C/C=C(/C)C=O)C(C)(C)CCC1	4027336	FJCQUJKUMKZEMH-XFFZJAGNSA-N	206.329	4.048	50	40	BIGB	biogenic
CC(C)(C)c1cccc(SC(=O)Cl)c1	59294958	ZBPBEXMAUBCCIR-UHFFFAOYSA-N	228.744	4.435	50	40	BIGB	
O=C(CCCCCCl)c1cccc(Cl)c1	43210699	YXOTYUREXOAUOU-UHFFFAOYSA-N	245.149	4.322	50	40	BIGB	
O=C(O)c1ccccc1S(F)(F)(F)(F)F	104897081	RYTVWMFWPVLYCQ-UHFFFAOYSA-N	248.172	4.042	50	40	BIGB	
ClCc1cc2c(Cl)cccc2nc1Cl	685937168	KRDAPXBOWLDTPP-UHFFFAOYSA-N	246.524	4.280	50	40	BIGB	
Oc1cc(F)cc(S(F)(F)(F)(F)F)c1	97949965	DCXIIYIPHWVVQA-UHFFFAOYSA-N	238.152	4.189	50	40	BIGB	
ClCc1ccc2nc(-c3ccccc3)oc2c1	62720037	OMDDWRXINJIVGM-UHFFFAOYSA-N	243.693	4.234	50	40	BIGB	
Cc1cc(C)c(C(=O)CCCCCl)cc1C	382724450	PGGVJEDWHHAMFF-UHFFFAOYSA-N	238.758	4.204	50	40	BIGB	
C[C@@H](N=C=S)c1ccc(Cl)cc1Cl	19983630	MLWHKYLIKPGDMV-ZCFIWIBFSA-N	232.135	4.157	50	40	BIGB	in-vitro
N#CCc1cccc(S(F)(F)(F)(F)F)c1	97950014	ZIDPXGBFGPZURT-UHFFFAOYSA-N	243.200	4.410	50	40	BIGB	
CC(C)c1ccc(C(=O)CCCCCl)cc1	394530306	XFBXDLKQLYLHQZ-UHFFFAOYSA-N	238.758	4.402	50	40	BIGB	
CCc1ccc2nc(Cl)c(CCl)cc2c1	11985125	ZQGDKQKWPRKHSR-UHFFFAOYSA-N	240.133	4.189	50	40	BIGB	
ClCc1ccc(CCl)c2ccccc12	1670389	PMIHHEJEQAQZET-UHFFFAOYSA-N	225.118	4.317	50	40	BIGB	
C[C@H](Cl)c1ccc(Cl)cc1Cl	57214430	WHSUAIALLMIQGU-YFKPBYRVSA-N	209.503	4.293	50	40	BIGB	
CCCCCCc1ccc(C(=O)CCl)cc1	3289286	NRDFSKDVRCHYDS-UHFFFAOYSA-N	238.758	4.231	50	40	BIGB	
C[C@@H](Br)c1cccc2ccccc12	57214490	QWECYQJPMOAXMH-SECBINFHSA-N	235.124	4.296	50	40	BIGB	
Cc1ccc(/C=C(/C#N)c2cccc(F)c2)cc1	409393314	QBBUNHPFPUVFTQ-DHDCSXOGSA-N	237.277	4.198	50	40	BIGB	
ClC1=C(Cl)C(Cl)(Cl)SS1	1722339	YXMZIQBPZNCGMY-UHFFFAOYSA-N	241.979	4.160	50	40	BIGB	
Cc1ccc2nc3c(c(CCl)c2c1)CCCC3	82478785	ATOWXEVOSVHARQ-UHFFFAOYSA-N	245.753	4.161	50	40	BIGB	
CC[C@H](Br)c1ccc(Cl)cc1	57217527	OYKWFHPKDHJXFS-VIFPVBQESA-N	233.536	4.186	50	40	BIGB	
CC(C)c1ccccc1C(=O)C(C)(C)CCl	382677318	XQMHXPGFVKYMPU-UHFFFAOYSA-N	238.758	4.258	50	40	BIGB	
C[C@@H](Cl)c1ccc(Cl)c(Cl)c1	57332865	RFVRMZZXXWUCEA-RXMQYKEDSA-N	209.503	4.293	50	40	BIGB	in-vitro
CC(C)C=C(O[Si](C)(C)C)O[Si](C)(C)C	195751499	LUDJENUUFWPHPJ-UHFFFAOYSA-N	246.499	4.187	50	40	BIGB	
Cc1ccc([C@@H](Br)C2CCC2)cc1	58144125	MYKPRIPYBOHRTA-LBPRGKRZSA-N	239.156	4.231	50	40	BIGB	
C=C(C)CCC[C@H](C)CCBr	68564205	QTSUEIWFJSVLDJ-JTQLQIEISA-N	219.166	4.154	50	40	BIGB	
CC(C)c1ccc(C(=O)CCl)c(C(C)C)c1	4200335	NDJCOGQLLACMQZ-UHFFFAOYSA-N	238.758	4.355	50	40	BIGB	
Cc1ccsc1/C=C(\C#N)c1ccc(F)cc1	561197	LPAGJQKXRQDSHR-XYOKQWHBSA-N	243.306	4.260	50	40	BIGB	
C[C@H](Br)c1ccc(C(C)(C)C)cc1	57217633	UCYDYXJGZGNKDF-VIFPVBQESA-N	241.172	4.440	50	40	BIGB	
C[C@@H]1CC[C@H]2C[C@H](Cl)CC[C@]2(C)[C@@H]1C	104095267	JJTRKHXAVGMFDZ-UJPOAAIJSA-N	214.780	4.466	50	40	BIGB	
Cc1ccc(/C(C#N)=C\c2ccc(C)s2)cc1	4501680	DXIXTNRYTCYWCG-ZROIWOOFSA-N	239.343	4.429	50	40	BIGB	
N#CC(C#N)=C1[C@H]2CCC[C@H]1C1=C(CCCC1)C2	100671126	HFJFJWNCFKAXRI-WFASDCNBSA-N	238.334	4.021	50	40	BIGB	
N#C/C(=C\C=C/c1ccccc1)c1ccccc1	5707189	MEAXDVRKAWCVJF-SLFJUGRTSA-N	231.298	4.307	50	40	BIGB	
C[C@H]1CC=C2C[C@H](Cl)CC[C@]2(C)[C@@H]1C	71784954	OFIFBICEMMFTHA-XKAARJIMSA-N	212.764	4.386	50	40	BIGB	
CCc1ccc(-c2ccc(C(=O)Cl)cc2)cc1	2574148	KCQXJABRHPKBDC-UHFFFAOYSA-N	244.721	4.295	50	40	BIGB	
CC1(C)SSC(C)(C)SS1	1648407	UYBPFKOKBLMDPV-UHFFFAOYSA-N	212.430	4.235	50	40	BIGB	
CCc1cccc2cc(CCl)c(Cl)nc12	11985122	NDNLYUXYRJQBKY-UHFFFAOYSA-N	240.133	4.189	50	40	BIGB	
Cc1ccc([C@H](Br)C2CCC2)cc1	58144118	MYKPRIPYBOHRTA-GFCCVEGCSA-N	239.156	4.231	50	40	BIGB	
Cl[C@@H](Cc1ccccc1)c1ccccc1	1555285	UVROAJFELBNMRA-AWEZNQCLSA-N	216.711	4.209	50	40	BIGB	in-vitro
CC(C)c1ccc2ncc(CCl)cc2c1	72226741	HBCOVGSBXNIUFZ-UHFFFAOYSA-N	219.715	4.097	50	40	BIGB	
CCCc1c(C(=O)Cl)sc2ccccc12	75438038	SKEHONSWFFPMQN-UHFFFAOYSA-N	238.739	4.233	50	40	BIGB	
O=C(Cl)c1cc(Cl)c(Cl)c(Cl)c1	34552943	DNHLNMGEGYYFDN-UHFFFAOYSA-N	243.904	4.026	50	40	BIGB	
CC[C@@H](Cl)C(=O)c1ccc2ccccc2c1	71423500	UQSALYPGPKTVOV-CYBMUJFWSA-N	232.710	4.040	50	40	BIGB	
CO/C(=N/c1ccccc1)SSC(C)C	104189568	VXBZGOXXNIJLSE-QXMHVHEDSA-N	241.381	4.110	50	40	BIGB	
Fc1c(Cl)ccc(C(F)(F)F)c1CCl	199549935	RQIMRSJVUOAQQT-UHFFFAOYSA-N	247.018	4.237	50	40	BIGB	
Cc1ccc([C@H](Cl)c2ccccc2)cc1	49588620	RRNSKPOVJIKVNB-CQSZACIVSA-N	216.711	4.323	50	40	BIGB	
Cc1ccc(S[C@H]2CCC[C@@H]2Cl)cc1	1700452	HKIBYGBWCWIFEL-RYUDHWBXSA-N	226.772	4.247	50	40	BIGB	
CCCC[C@@H](CC)CC[C@H](C)OC(=O)CCl	1566557	WHILRJFVJSPSMF-NWDGAFQWSA-N	248.794	4.154	50	40	BIGB	
CC(C)(CCl)C(=O)c1ccc2ccccc2c1	575358885	WMTPNTLSUULBGJ-UHFFFAOYSA-N	246.737	4.288	50	40	BIGB	
ClC[C@H]1Nc2ccccc2-c2ccccc21	2042128	PHDSUMCSIDXAFA-CQSZACIVSA-N	229.710	4.059	50	40	BIGB	
Cc1ccc(C#CCCCCl)cc1Cl	95631657	AZLWFRSSWCGRJK-UHFFFAOYSA-N	227.134	4.019	50	40	BIGB	
C[C@@H](N=C=S)c1cccc2ccccc12	2525812	PGJWLIIUEIYCSF-SNVBAGLBSA-N	213.305	4.004	50	40	BIGB	
COc1cccc(/C=C(\C#N)c2ccc(C)cc2)c1	401115	DFTYJVRDIQAXDE-MHWRWJLKSA-N	249.313	4.068	50	40	BIGB	
O=P(Cl)(Cl)Nc1ccc(Cl)cc1	100080471	VYDAADHFKRPPNY-UHFFFAOYSA-N	244.445	4.338	50	40	BIGB	
ClCc1c(Cl)cc(Cl)cc1Cl	2039605	NJQRKFOZZUIMGW-UHFFFAOYSA-N	229.921	4.386	50	40	BIGB	
C[C@@H](Cl)C(=O)c1ccc(-c2ccccc2)cc1	19803155	REIISRRKPMDTCU-LLVKDONJSA-N	244.721	4.164	50	40	BIGB	
Cc1cccc(C(C)(C)C)c1OC(=O)Cl	2362803643	SXASSSNWTBAWIL-UHFFFAOYSA-N	226.703	4.030	50	40	BIGB	
O=[N+]([O-])c1ccc(S(F)(F)(F)(F)F)cc1	95681974	AGNCKMHGYZKMLN-UHFFFAOYSA-N	249.160	4.252	50	40	BIGB	in-vitro
CC(C)CCSc1ccccc1C(=O)Cl	95739827	ATGHNMSXGQNQCM-UHFFFAOYSA-N	242.771	4.204	50	40	BIGB	
CCCCCCCCCCOC(=O)CCCl	2557602	HOFHJGXZUUNNDQ-UHFFFAOYSA-N	248.794	4.299	50	40	BIGB	
CC(C)c1cccc(C(=O)CCCCl)c1	382674403	KGUICCJKDUVKOP-UHFFFAOYSA-N	224.731	4.012	50	40	BIGB	
C=C1CO[C@H](/C=C(/C)CC/C=C(\C)CCl)C1	17176807	HRUBUKRQKSHKSA-CLAIVUMESA-N	240.774	4.243	50	40	BIGB	
Cc1c(C)c(C)c(C(=O)[C@@H](C)Cl)c(C)c1C	20553622	WIGMLUJFDRGLTA-GFCCVEGCSA-N	238.758	4.039	50	40	BIGB	
CC[C@@H](Cl)C(=O)c1ccc(C(C)(C)C)cc1	71423506	ZTZCNSDZZVFTKQ-GFCCVEGCSA-N	238.758	4.184	50	40	BIGB	
O=C=Nc1ccc(/N=N\c2ccccc2)cc1	100485382	HICXYNWIRHBSKQ-NXVVXOECSA-N	223.235	4.069	50	40	BIGB	
CC(C)=C=NC(C)(C)C[C@@H](C)O[Si](C)(C)C	195770046	XWUQTGMSMJFEDE-GFCCVEGCSA-N	241.451	4.031	50	40	BIGB	
CC[C@@H](Cl)C(=O)c1c(C)ccc2ccccc12	575358587	UPWVUROLBWJABU-CYBMUJFWSA-N	246.737	4.348	50	40	BIGB	
Cc1ccc(-c2nc(CCl)c(C)s2)cc1	38364207	QEPRZKUTNALWEA-UHFFFAOYSA-N	237.755	4.166	50	40	BIGB	
CCCCCCCCC[C@H]1OC[C@H](CCl)O1	1676106	NYCWISHLUFFLGE-STQMWFEESA-N	248.794	4.107	50	40	BIGB	
CCCCCSc1ccccc1C(=O)Cl	95739472	BBVUXPDKLIQNPJ-UHFFFAOYSA-N	242.771	4.348	50	40	BIGB	
S=C=Nc1ccc2[nH]c3ccccc3c2c1	2361672	AWCRWISYIROVGP-UHFFFAOYSA-N	224.288	4.055	50	40	BIGB	
Cc1cc(C)c2ccc(SC#N)c-2c(C)c1	1686099	MBXPJQHUYHHLOR-UHFFFAOYSA-N	227.332	4.290	50	40	BIGB	
O=C(CCCCCCl)c1ccccc1Cl	43210703	HOZYDOSKFCKWJY-UHFFFAOYSA-N	245.149	4.322	50	40	BIGB	
Cc1c(C)c(C)c(CCCl)c(C)c1C	196394920	KDQYVOJKSCDMGM-UHFFFAOYSA-N	210.748	4.010	50	40	BIGB	
CCCCc1ccc(C#CCCCCl)cc1	95633299	ATEPMLBPYDDOOS-UHFFFAOYSA-N	234.770	4.400	50	40	BIGB	
ClP1(Cl)(Cl)Oc2ccccc2O1	100031866	PHDTZFMTDQJSSW-UHFFFAOYSA-N	245.429	4.303	50	40	BIGB	
CCCCCCCCC[C@@H]1OC[C@@H](CCl)O1	1676105	NYCWISHLUFFLGE-CHWSQXEVSA-N	248.794	4.107	50	40	BIGB	
N#CC(C#N)=C1CCC(CC2CCCCC2)CC1	1674001	WVSPDHZJAQZFHG-UHFFFAOYSA-N	242.366	4.491	50	40	BIGB	
ClP(Cl)(Cl)(Cl)c1ccccc1	104840396	JRJVWTRZBBWEDZ-UHFFFAOYSA-N	249.892	4.480	50	40	BIGB	
Cl[C@H]1c2cccc3cccc(c23)[C@@H]1Cl	1733722	YXSOZTOONQRVSS-RYUDHWBXSA-N	223.102	4.413	50	40	BIGB	
CCC[C@H](C)c1ccc(SOO)cc1	104056839	AOONDZDIYILIAO-VIFPVBQESA-N	212.314	4.087	50	40	BIGB	
ClCc1ccc(Oc2ccccc2)cc1	20368956	IATNZRYVIRYKDJ-UHFFFAOYSA-N	218.683	4.218	50	40	BIGB	in-vitro
CCCc1ccc(-c2ccc(/C=C/C#N)cc2)nc1	3065679	SMQXVAGXOHBYPA-HWKANZROSA-N	248.329	4.238	50	40	BIGB	
CC(C)(C)[Si](C)(C)Oc1ccccc1CC#N	196701364	ZSSMFHRISYNPDS-UHFFFAOYSA-N	247.414	4.137	50	40	BIGB	
Cc1ccc(C(=O)CCCCCCl)cc1F	43212729	CCPVBRYZAMCKDD-UHFFFAOYSA-N	242.721	4.116	50	40	BIGB	
C=C1CO[C@H](/C=C(\C)CC/C=C(/C)CCl)C1	17176808	HRUBUKRQKSHKSA-FTVKGEJFSA-N	240.774	4.243	50	40	BIGB	
Nc1cc(F)cc(S(F)(F)(F)(F)F)c1	97950020	RFXWDLYDFAZNLO-UHFFFAOYSA-N	237.168	4.065	50	40	BIGB	
Cc1ccc(/C(C#N)=C\c2sccc2C)cc1	4501678	RJBYZQWXIQVZGC-ZROIWOOFSA-N	239.343	4.429	50	40	BIGB	
N#C/C(=C/c1ccco1)c1cccc2ccccc12	6496630	ORPDHGQYXWQMFL-KAMYIIQDSA-N	245.281	4.497	50	40	BIGB	
CSc1ccccc1C(=O)CCCCCl	394665513	CNNVTJJUVVKHKM-UHFFFAOYSA-N	242.771	4.000	50	40	BIGB	
Cl[C@H]1CCC[C@H]1CCc1ccccc1	71129074	ULRXOVOBKADDLS-STQMWFEESA-N	208.732	4.027	50	40	BIGB	
Cc1ccccc1/C=C(\C#N)c1ccccc1	8570743	UCFCJLCUZHNGHP-LFIBNONCSA-N	219.287	4.059	50	40	BIGB	
CC(C)n1c(CCl)nc2cc(Cl)ccc21	36890291	PCDXAAZHKGWOKK-UHFFFAOYSA-N	243.137	4.009	50	40	BIGB	
CC(C)(CCl)C(=O)c1cccc2ccccc12	575358877	WCYTVKJQEGCRMB-UHFFFAOYSA-N	246.737	4.288	50	40	BIGB	
Cc1ccsc1/C=C(/C#N)c1ccc(F)cc1	13452545	LPAGJQKXRQDSHR-WQLSENKSSA-N	243.306	4.260	50	40	BIGB	
CC(C)(C)[Si](C)(C)Oc1ccc(F)cc1	169794400	RMAMIJQQZOCWBF-UHFFFAOYSA-N	226.367	4.210	50	40	BIGB	
Clc1ccc(CCCCBr)cc1	70791463	ZQQNZOGSPIDPTC-UHFFFAOYSA-N	247.563	4.058	50	40	BIGB	
Cc1oc(-c2cccc(Cl)c2)nc1CCl	3913598	IAKHDTQJFDTTSR-UHFFFAOYSA-N	242.105	4.042	50	40	BIGB	
O=C(Cl)/C=C/c1ccc(-c2ccccc2)cc1	33434881	PHVRZIZNMSHECZ-DHZHZOJOSA-N	242.705	4.132	50	40	BIGB	in-vitro
C[C@H](Cl)c1ccc(Cl)c(Cl)c1	57332862	RFVRMZZXXWUCEA-YFKPBYRVSA-N	209.503	4.293	50	40	BIGB	in-vitro
CC(/C=C/C=C(C)/C=C/c1cccs1)=C\C=O	245189451	INVNMJPVYFBXSG-UHFFFAOYSA-N	244.359	4.409	50	40	BIGB	
CCCCCCCCCCCOC(=O)CCl	1602766	TUVDFKPEKORZQI-UHFFFAOYSA-N	248.794	4.299	50	40	BIGB	
ClCOc1ccc(C2CCCCC2)cc1	2362803872	XFSRHLUBDJTWKW-UHFFFAOYSA-N	224.731	4.309	50	40	BIGB	
N#CC(C#N)=C(c1ccccc1)C1CCCCC1	1701131	GYMYVTAOLJDYJO-UHFFFAOYSA-N	236.318	4.068	50	40	BIGB	
N#C/C(=C/c1c[nH]c2ccccc12)c1ccccc1	33303895	QBAWKHPVYWTXJU-UVTDQMKNSA-N	244.297	4.232	50	40	BIGB	
O=C(CCCCCl)c1cccc2ccccc12	90500770	PQQMFSRWNFBETJ-UHFFFAOYSA-N	246.737	4.432	50	40	BIGB	
S=C=Nc1ccc(Cl)c2ccccc12	1697730	KMDNKLRJLQTHPA-UHFFFAOYSA-N	219.696	4.228	50	40	BIGB	
COc1cccc(S(F)(F)(F)(F)F)c1	100587465	AQYKUTZKSQCGIC-UHFFFAOYSA-N	234.189	4.353	50	40	BIGB	
CSc1cccc(C(=O)CCCCCl)c1	394522132	QGNAONCRORMYFM-UHFFFAOYSA-N	242.771	4.000	50	40	BIGB	
ClCCCCSC1CCCCC1	1707889	CWHRPLXQSJXFEF-UHFFFAOYSA-N	206.782	4.071	50	40	BIGB	
ClCc1ccccc1-c1ccccc1	85223646	QEFMDEFYYCMJPY-UHFFFAOYSA-N	202.684	4.092	50	40	BIGB	
O=C(CCCCl)c1cccc2ccccc12	36182793	XVJYCZJGSWYIPM-UHFFFAOYSA-N	232.710	4.042	50	40	BIGB	
Cc1ccc(COc2ccccc2/C=C/C#N)cc1	8317327	PTDLMGXXUXWMOU-GQCTYLIASA-N	249.313	4.111	50	40	BIGB	
CCCC[Si](O)(CCCC)CCCC	195780496	JYVWRCIOZLRMKO-UHFFFAOYSA-N	216.441	4.325	50	40	BIGB	
CC[C@@H](Cl)C(=O)c1csc2ccccc12	308840948	YRPJGMAQGPEUTD-SNVBAGLBSA-N	238.739	4.101	50	40	BIGB	
CC(C)O[C@H](CCCl)c1ccc(Cl)cc1	2044165	KBQWSWLWXZTIKB-GFCCVEGCSA-N	247.165	4.435	50	40	BIGB	
N#C/C(=C\c1ccccc1)c1cccc(Cl)c1	70653	OHZIRCUCNGKSMO-NTEUORMPSA-N	239.705	4.404	50	40	BIGB	
Fc1ccc(-c2ccc(CCl)cc2)cc1	49781046	HABHGBOCWJYINP-UHFFFAOYSA-N	220.674	4.232	50	40	BIGB	
CC1=C(/C=C/C(C)=C\C=O)C(C)(C)CCC1	17284931	OPSSCPNCFKJCFR-GHYOLMRSSA-N	218.340	4.214	50	40	BIGB	in-vitro
FS(F)(F)(F)(F)c1cccc2ocnc12	103864650	QCRNUTSTAUVTDP-UHFFFAOYSA-N	245.172	4.485	50	40	BIGB	
CC(C)c1ccccc1C(=O)CCCCl	308994606	JISWFASLOMJVAV-UHFFFAOYSA-N	224.731	4.012	50	40	BIGB	
Cc1ccc(/C=C(/C#N)c2cccc(F)c2)s1	409389160	ANHDEQQMPRVNPB-WQLSENKSSA-N	243.306	4.260	50	40	BIGB	
Cc1cccc(C(=O)[C@@H](Cl)c2ccccc2)c1	127054953	TWIWDTAEVNLQOB-AWEZNQCLSA-N	244.721	4.158	50	40	BIGB	
Cc1ccc(S[C@@H]2CCC[C@H]2Cl)cc1	1700451	HKIBYGBWCWIFEL-VXGBXAGGSA-N	226.772	4.247	50	40	BIGB	
ClCc1cccc2ccc(Cl)cc12	59256349	CIRCQVMRVNXPSS-UHFFFAOYSA-N	211.091	4.232	50	40	BIGB	
FC(F)(F)[C@H](Cl)c1ccc(Cl)cc1	1685923	AQHYRPGOKQLFEB-SSDOTTSWSA-N	229.028	4.182	50	40	BIGB	
CCCc1ccc(C(=O)C(C)(C)CCl)cc1	394664114	GYYVQCYQVKYORK-UHFFFAOYSA-N	238.758	4.087	50	40	BIGB	
CC(C)C1=C(OC(=O)Cl)C[C@H](C)CC1	1560411722	FWHKRAJJTXYBCC-MRVPVSSYSA-N	216.708	4.092	50	40	BIGB	
C[C@@H](Cl)c1ccc(Cl)cc1Cl	57214431	WHSUAIALLMIQGU-RXMQYKEDSA-N	209.503	4.293	50	40	BIGB	
O=C(Cl)Oc1ccc(C2CCCCC2)cc1	2362803567	LJRORZYRQMOSQF-UHFFFAOYSA-N	238.714	4.472	50	40	BIGB	
CCCCC/C(C=O)=C\[C@@H]1CC=CCC1	17283960	AOAXHWUVPBPQLN-MBFWDRTGSA-N	206.329	4.048	50	40	BIGB	
CC(/C=C/C=C(C)/C=C/c1cccs1)=C\C=O	253387353	INVNMJPVYFBXSG-JTOSQBKSSA-N	244.359	4.409	50	40	BIGB	
S=C=Nc1ccccc1Oc1ccccc1	20022391	HERQJOQHRKNLIP-UHFFFAOYSA-N	227.288	4.213	50	40	BIGB	in-vitro
Cc1ccc2sc(CBr)cc2c1	15020919	VJAFXWSYMNJXKK-UHFFFAOYSA-N	241.153	4.105	50	40	BIGB	
O=C/C=C\C=C/C=C\C=C\C=C/c1ccccc1	90668455	WLBCUYQHLGAVNZ-OOHMWSNESA-N	236.314	4.124	50	40	BIGB	
CCCCCCCCCCC/C=N/NC(C)=O	104258700	LFXJZOKYCFRUGA-FYWRMAATSA-N	240.391	4.029	50	40	BIGB	
CC(C)(C)c1ccc(OCCCCCl)cc1	1724592	LJTNIHOWQJTTTH-UHFFFAOYSA-N	240.774	4.382	50	40	BIGB	
C=C1CO[C@H](/C=C(\C)CC/C=C(\C)CCl)C1	5809825	HRUBUKRQKSHKSA-RCIVTXOVSA-N	240.774	4.243	50	40	BIGB	
ClCc1ccc(-c2ccc(Cl)cc2)o1	3369757	GKVCZBFWVKPLDL-UHFFFAOYSA-N	227.090	4.339	50	40	BIGB	
ClCCCC#Cc1cc(Cl)cc(Cl)c1	95632937	RGXDBYLUGGPUSP-UHFFFAOYSA-N	247.552	4.364	50	40	BIGB	
CCn1c([C@H](C)Cl)nc2cccc(Cl)c21	37412803	NFZCXOFRLYRGMU-ZETCQYMHSA-N	243.137	4.009	50	40	BIGB	
N#C/C(=C/c1ccoc1)c1ccc2ccccc2c1	33445473	AXLDQHNIHYTSHH-MFOYZWKCSA-N	245.281	4.497	50	40	BIGB	
Cc1cc(C(C)(C)C)c(O)c(C)c1CCl	6069751	WODZSHMAILHEGD-UHFFFAOYSA-N	226.747	4.045	50	40	BIGB	
FS(F)(F)(F)(F)CCCCCl	97957394	KMRCMVWUFGEOMD-UHFFFAOYSA-N	218.618	4.304	50	40	BIGB	
S=C=Nc1ccccc1-c1ccccc1	2571350	OAYSYSIGKCDBKZ-UHFFFAOYSA-N	211.289	4.088	50	40	BIGB	in-vitro
C#CC1(O[Si](C(C)C)(C(C)C)C(C)C)CC1	198544135	RCIKKDVQALCGEY-UHFFFAOYSA-N	238.447	4.344	50	40	BIGB	in-vitro
C[C@H](Cl)c1ccc(C(F)(F)F)cc1	57332966	CKKMRMKMZIDSDS-LURJTMIESA-N	208.610	4.005	50	40	BIGB	in-vitro
Cc1c(C)c(C)c2c(c1C)[C@H](Cl)[C@@H]2Cl	104073270	QRKVUVLRBSCQHM-TXEJJXNPSA-N	229.150	4.494	50	40	BIGB	
O=C/C=C\C=C/C=C\C=C/C=C/c1ccccc1	8637335	WLBCUYQHLGAVNZ-NMTPLSBMSA-N	236.314	4.124	50	40	BIGB	
Clc1cccc(CCCCBr)c1	70791464	KXBDBMKKJBOFOF-UHFFFAOYSA-N	247.563	4.058	50	40	BIGB	in-vitro
CCCCCSc1cccc(C(=O)Cl)c1	95739471	IXYRDLZXZPFGIL-UHFFFAOYSA-N	242.771	4.348	50	40	BIGB	
ClCc1cc(Cl)c(CCl)cc1Cl	332506	MBAWENWZCTWAPT-UHFFFAOYSA-N	243.948	4.471	50	40	BIGB	
Oc1ccccc1S(F)(F)(F)(F)F	100472354	FPVXSUWUMQLKCN-UHFFFAOYSA-N	220.162	4.050	50	40	BIGB	in-vitro
CCOc1ccccc1/C=C(/C#N)c1ccccc1	409366460	VEHJWOGBIIFBGA-VBKFSLOCSA-N	249.313	4.149	50	40	BIGB	
Cc1cc(C(C)(C)C)cc(C)c1C(=O)CCl	71549119	DRIFBLNAHJDNBV-UHFFFAOYSA-N	238.758	4.022	50	40	BIGB	
Cc1ccc(S(F)(F)(F)(F)F)cc1N	97950029	IQTWYSPNHRBADI-UHFFFAOYSA-N	233.205	4.235	50	40	BIGB	
Cc1cccc(C(C)C)c1CBr	199555420	HTSUNCWJBMIDNY-UHFFFAOYSA-N	227.145	4.013	50	40	BIGB	
N#C/C(=C/C=C\c1ccccc1)c1ccccc1	17128742	MEAXDVRKAWCVJF-WTQOSJCMSA-N	231.298	4.307	50	40	BIGB	
CC[C@@H](Br)c1ccc(Cl)cc1	57217529	OYKWFHPKDHJXFS-SECBINFHSA-N	233.536	4.186	50	40	BIGB	
Clc1cccc(C(Cl)Cl)c1Cl	2582036	DGILBEZUEYPVNX-UHFFFAOYSA-N	229.921	4.470	50	40	BIGB	
C=C(C)CCC[C@@H](C)CCBr	68564206	QTSUEIWFJSVLDJ-SNVBAGLBSA-N	219.166	4.154	50	40	BIGB	
Cc1ccsc1/C=C(/C#N)c1cccc(F)c1	409392490	MWPSATAPJOHTJD-WQLSENKSSA-N	243.306	4.260	50	40	BIGB	
Cc1ccccc1/C(=C\C#N)c1ccc(F)cc1	26897150	FCWXGZNZQLNMCO-YBEGLDIGSA-N	237.277	4.089	50	40	BIGB	
CC[C@H](CCl)NC(CC(C)C)CC(C)C	1710411	DSGVSKWRYURAOG-GFCCVEGCSA-N	233.827	4.054	50	40	BIGB	
C[C@H](Cl)C(=O)c1ccc(-c2ccccc2)cc1	19803156	REIISRRKPMDTCU-NSHDSACASA-N	244.721	4.164	50	40	BIGB	
O=C(O)c1cccc(S(F)(F)(F)(F)F)c1	95676533	AKFDIYXSRGLRAB-UHFFFAOYSA-N	248.172	4.042	50	40	BIGB	in-vitro
CCCCCCCCC[C@H]1OC[C@@H](CCl)O1	1676104	NYCWISHLUFFLGE-OLZOCXBDSA-N	248.794	4.107	50	40	BIGB	
O=CC=C1CCCCCCCCCCC1	4090836	UXIUQVIXGCFPIC-UHFFFAOYSA-N	208.345	4.416	50	40	BIGB	biogenic
Cc1ccc(C)c2nc(Cl)c(CCl)cc12	11985078	LXMYRGGRHMEXHF-UHFFFAOYSA-N	240.133	4.244	50	40	BIGB	
CCCC(=O)/C=C/S(F)(F)(F)(F)F	97949943	LJUKKPHODOMKLJ-SNAWJCMRSA-N	224.194	4.168	50	40	BIGB	
Cc1ccc(Cl)c(C(=O)CCCCCl)c1	308837596	XEFOPWXWZMNBSV-UHFFFAOYSA-N	245.149	4.240	50	40	BIGB	
C=C1CO[C@H](/C=C(/C)CC/C=C(/C)CCl)C1	5502651	HRUBUKRQKSHKSA-QCYFWPOUSA-N	240.774	4.243	50	40	BIGB	
Cc1ccc(-c2ccc(C(=O)Cl)cc2)cc1	34213191	LDZXQHVHQVZPNZ-UHFFFAOYSA-N	230.694	4.041	50	40	BIGB	
ClCc1cc(Cl)c(Cl)cc1Cl	1726275	UBJKMVAYDQUJSJ-UHFFFAOYSA-N	229.921	4.386	50	40	BIGB	
ClCc1cc2cccc(Cl)c2nc1Cl	11985090	OLKLSPNNCOBUFJ-UHFFFAOYSA-N	246.524	4.280	50	40	BIGB	
O=C/C=C\C=C/C=C\C=C\C=C\c1ccccc1	8637337	WLBCUYQHLGAVNZ-PIOPVXEHSA-N	236.314	4.124	50	40	BIGB	
Cc1c2c(nc3ccccc13)[C@@H](Cl)CCC2	3888773	ZEWLLWQVPGSFHQ-LBPRGKRZSA-N	231.726	4.159	50	40	BIGB	in-vitro
CC[C@@H](Cl)C(=O)c1ccc(CC(C)C)cc1	34119461	RQERKMKGSPKFQB-CYBMUJFWSA-N	238.758	4.085	50	40	BIGB	
CCCCCCCCCCC/C=N\NC(C)=O	102315273	LFXJZOKYCFRUGA-SQFISAMPSA-N	240.391	4.029	50	40	BIGB	
Cc1ccc(/C(C#N)=C\c2cccs2)cc1	4501675	YKSUJDSTNANXCL-LCYFTJDESA-N	225.316	4.121	50	40	BIGB	
COc1ccc(S(F)(F)(F)(F)F)cc1	100587453	HVEWPNYILHLGKS-UHFFFAOYSA-N	234.189	4.353	50	40	BIGB	
ClC[C@@H]1Nc2ccccc2-c2ccccc21	1758624	PHDSUMCSIDXAFA-AWEZNQCLSA-N	229.710	4.059	50	40	BIGB	
COc1ccc(-c2ccccc2)cc1CCl	228963152	HDXGBBJWLGPFQC-UHFFFAOYSA-N	232.710	4.101	50	40	BIGB	
ClCCCCCCCc1cccs1	4343274	RJHSMXRHIOBEMH-UHFFFAOYSA-N	216.777	4.480	50	40	BIGB	
C[C@@H](CCBr)c1ccc(Cl)cc1	49783445	XKACXKXQMMKRQQ-QMMMGPOBSA-N	247.563	4.229	50	40	BIGB	
BrC1CCC(c2ccccc2)CC1	57211720	NDRGPZJGGPICOX-UHFFFAOYSA-N	239.156	4.108	50	40	BIGB	
O=C(CCCCCl)c1cccc(F)c1Cl	308813147	SSMLZSDFTKSYIU-UHFFFAOYSA-N	249.112	4.071	50	40	BIGB	
CC(=C(C#N)C#N)c1ccc(-c2ccccc2)cc1	1603308	STFLNCSYIMRAGY-UHFFFAOYSA-N	244.297	4.174	50	40	BIGB	
Cc1ccc(C(=O)CCCCCCCl)cc1	2514115	FKVVECPGGAWKCB-UHFFFAOYSA-N	238.758	4.367	50	40	BIGB	
Cc1cccc(/C=C(/C#N)c2cccc(F)c2)c1	409392164	LQTSJPCUKHCMDF-DHDCSXOGSA-N	237.277	4.198	50	40	BIGB	
N#C/C(=C/c1cccs1)c1ccc(Cl)cc1	1564939	QILZWXCJBGPZFH-FLIBITNWSA-N	245.734	4.466	50	40	BIGB	
Cc1nc(-c2ccc(Cl)cc2)oc1CCl	2585991	WYHZCQPFSIKTOX-UHFFFAOYSA-N	242.105	4.042	50	40	BIGB	
C=C(Br)S(F)(F)(F)(F)F	97949920	PBLDXNCXFVDVCA-UHFFFAOYSA-N	232.999	4.151	50	40	BIGB	
C[C@@H]1CC[C@@H]2C[C@H](Cl)CC[C@]2(C)[C@@H]1C	104095261	JJTRKHXAVGMFDZ-SYLRKERUSA-N	214.780	4.466	50	40	BIGB	
Cc1ccc(/C(C#N)=C\c2ccccc2)cc1	5734082	NPFAQCMNIVOGNK-WJDWOHSUSA-N	219.287	4.059	50	40	BIGB	
ClCc1sc2ccccc2c1Cl	7986282	ARJXIOJZPWAPOY-UHFFFAOYSA-N	217.120	4.294	50	40	BIGB	
CC(C)(C)c1ccccc1O[Si](C)(C)C	195769039	OJPGQIQMARWFNB-UHFFFAOYSA-N	222.404	4.198	50	40	BIGB	
O=C(CCCCCl)c1ccc(F)c(Cl)c1	2517992	QRGDTHLRTKDYQB-UHFFFAOYSA-N	249.112	4.071	50	40	BIGB	
C#Cc1ccc(S(F)(F)(F)(F)F)cc1	169806294	AKVGJBOIAORSGD-UHFFFAOYSA-N	228.185	4.325	50	40	BIGB	
N#C/C(=C/c1cccc(F)c1)c1ccccc1F	34834905	CFHSFCSYJSCMFC-WQLSENKSSA-N	241.240	4.029	50	40	BIGB	
COc1ccccc1-c1ccc(CCl)cc1	40174842	YAMNMOXNGNDFTI-UHFFFAOYSA-N	232.710	4.101	50	40	BIGB	
CCc1ccc(-c2nc(CCl)cs2)cc1	3349727	LGPBFPAIFFOHBF-UHFFFAOYSA-N	237.755	4.111	50	40	BIGB	in-vitro
Cc1ccc(C(=O)[C@@H](Cl)c2ccccc2)cc1	1995623	KWONVZJFNURCKC-AWEZNQCLSA-N	244.721	4.158	50	40	BIGB	
CC(C)(C)c1ccc2nc(CCl)sc2c1	96875521	UGTVVSQSPLFUEG-UHFFFAOYSA-N	239.771	4.333	50	40	BIGB	
BrCCCc1cccc2ccccc12	60712550	YPDLRSZRTOATJO-UHFFFAOYSA-N	249.151	4.167	50	40	BIGB	
O=C(Cl)N(C1CCCCC1)C1CCCCC1	1700284	KWWWNZDDRYZJGJ-UHFFFAOYSA-N	243.778	4.313	50	40	BIGB	
C[C@@H]1CC=C2C[C@H](Cl)CC[C@]2(C)[C@@H]1C	71784953	OFIFBICEMMFTHA-FPQZTECRSA-N	212.764	4.386	50	40	BIGB	
O=C(CCl)c1ccc(C2CCCCC2)cc1	3246476	JQBRUWGVDKLWGP-UHFFFAOYSA-N	236.742	4.156	50	40	BIGB	
Cl[C@H]1CCc2ccccc2[C@H]1c1ccccc1	1685768	HUZNQSIJUUWCBF-JKSUJKDBSA-N	242.749	4.372	50	40	BIGB	
CC[C@H](Cl)C(=O)c1c(C)c(C)cc(C)c1C	71423593	NBJGETWDOOSQGL-LBPRGKRZSA-N	238.758	4.120	50	40	BIGB	
Cc1cc(C)c(C(=O)C(C)(C)CCl)c(C)c1	382722392	OAYMKIXXCNSGPL-UHFFFAOYSA-N	238.758	4.060	50	40	BIGB	
Cc1ccc(C(=O)[C@H](Cl)c2ccccc2)cc1	1995622	KWONVZJFNURCKC-CQSZACIVSA-N	244.721	4.158	50	40	BIGB	
Cc1ccccc1/C=C(/C#N)c1cccc(F)c1	409394163	WQSNCTAXEIWGPL-DHDCSXOGSA-N	237.277	4.198	50	40	BIGB	
C=C(Br)CCCCCCCl	2567407	NGZAPRXVKIJVBR-UHFFFAOYSA-N	225.557	4.084	50	40	BIGB	
N#C/C=C(/c1ccccc1)c1c[nH]c2ccccc12	16952828	CVCOTWLRMCKVGQ-UVTDQMKNSA-N	244.297	4.123	50	40	BIGB	
Cc1cccc(C(=O)CCCCCl)c1Cl	308811416	RMXJCFBFGVJSFR-UHFFFAOYSA-N	245.149	4.240	50	40	BIGB	
Cc1oc(-c2ccccc2Cl)nc1CCl	39321173	WOYTZASJYGTKTB-UHFFFAOYSA-N	242.105	4.042	50	40	BIGB	
Cc1ccc(/C=C(\C#N)c2ccc(C)cc2)cc1	34581421	SVNDUEQYBGYXHU-GZTJUZNOSA-N	233.314	4.368	50	40	BIGB	
Cc1cc(C)c2nc(Cl)c(CCl)cc2c1	11985081	CWSRGSBHXSKFHH-UHFFFAOYSA-N	240.133	4.244	50	40	BIGB	
N#Cc1ccc(S(F)(F)(F)(F)F)cc1F	97950018	OVDJLPWMXSFOJG-UHFFFAOYSA-N	247.163	4.355	50	40	BIGB	
CC[C@H](Cl)C(=O)c1ccc2ccccc2c1	71423499	UQSALYPGPKTVOV-ZDUSSCGKSA-N	232.710	4.040	50	40	BIGB	
C/C(C=O)=C\c1ccc(-c2ccccc2Cl)o1	8729317	VJMXMNVNEXNYCF-CSKARUKUSA-N	246.693	4.202	50	40	BIGB	
Cc1cc(C)c(C(=O)C(C)(C)CCl)cc1C	394697632	VOSFSSYQPTVGFY-UHFFFAOYSA-N	238.758	4.060	50	40	BIGB	
CC(C)c1ccccc1C(=O)CCCCCl	382672581	BDBYLHXTCFIPLM-UHFFFAOYSA-N	238.758	4.402	50	40	BIGB	
CC1=C(C/C=C(\C)C=O)C(C)(C)CCC1	3881988	FJCQUJKUMKZEMH-YRNVUSSQSA-N	206.329	4.048	50	40	BIGB	
CNCc1ccc(S(F)(F)(F)(F)F)cc1	100550568	PBZXIJYTOCWHPM-UHFFFAOYSA-N	247.232	4.063	50	40	BIGB	
CC[C@@H](Cl)C(=O)c1ccc(C)c2ccccc12	575358618	ITYXDVHRBHCMHE-CQSZACIVSA-N	246.737	4.348	50	40	BIGB	
N#CC(=C1CCCC1)c1nc2ccccc2s1	3239684	XCSZMGXTKBJTFU-UHFFFAOYSA-N	240.331	4.147	50	40	BIGB	biogenic
O=C(CCCCCl)c1ccc2ccccc2c1	90500769	DEGXKDXPMIMZLB-UHFFFAOYSA-N	246.737	4.432	50	40	BIGB	
N#CCCCCCCCCCCBr	1686366	LPCZYFKPSJYXDA-UHFFFAOYSA-N	246.192	4.416	50	40	BIGB	
Cl[C@H](Cc1ccccc1)c1ccccc1	2037645	UVROAJFELBNMRA-CQSZACIVSA-N	216.711	4.209	50	40	BIGB	in-vitro
FC(F)(F)c1cccc(C(Cl)Cl)c1	2555225	YHSJPSUQWJNGQJ-UHFFFAOYSA-N	229.028	4.182	50	40	BIGB	
C[C@@H]1CCC(c2ccc(Cl)cc2)=C(C=O)C1	675082285	QWZKRYMGYTUJGN-SNVBAGLBSA-N	234.726	4.113	50	40	BIGB	
S=C=NCc1ccc(Oc2ccccc2)cc1	36533353	RDCZGHPTVYEIFW-UHFFFAOYSA-N	241.315	4.082	50	40	BIGB	
ClCc1cccc2c(CCl)cccc12	1730660	HJTAZXHBEBIQQX-UHFFFAOYSA-N	225.118	4.317	50	40	BIGB	
COc1c(N=C=S)cccc1-c1ccccc1	98073691	UUZNYLTYNJPODE-UHFFFAOYSA-N	241.315	4.097	50	40	BIGB	
ClCc1ccccc1-c1nc2ccccc2o1	34752508	JZSQDLFMSVSOFZ-UHFFFAOYSA-N	243.693	4.234	50	40	BIGB	
ClCc1ccc(-c2nc3ccccc3o2)cc1	20384951	AHWLBRDQAOEAMF-UHFFFAOYSA-N	243.693	4.234	50	40	BIGB	
CCCCCCCCOc1ccc(N=C=O)cc1	2528630	ZCVRGEOUWLLVTD-UHFFFAOYSA-N	247.338	4.393	50	40	BIGB	
Cc1ccc(Cl)c(CCl)c1Cl	85210414	YFYOOPHGLJWGNL-UHFFFAOYSA-N	209.503	4.041	50	40	BIGB	in-vitro
O=C(Cl)c1ccccc1Sc1ccccc1	1579115	JGJQEYFJHPOGJH-UHFFFAOYSA-N	248.734	4.217	50	40	BIGB	
Cl[C@@H]1CCc2ccccc2[C@H]1c1ccccc1	1685766	HUZNQSIJUUWCBF-HZPDHXFCSA-N	242.749	4.372	50	40	BIGB	
CC[C@H](Cl)C(=O)c1csc2ccccc12	308840947	YRPJGMAQGPEUTD-JTQLQIEISA-N	238.739	4.101	50	40	BIGB	
Cc1oc(-c2ccc(Cl)cc2)nc1CCl	215821	UZZOBOWGDDNXRM-UHFFFAOYSA-N	242.105	4.042	50	40	BIGB	
FC(F)(F)[C@@H](Cl)c1ccc(Cl)cc1	2044615	AQHYRPGOKQLFEB-ZETCQYMHSA-N	229.028	4.182	50	40	BIGB	
O=C(CCCCCCCl)c1ccccc1F	2378516	STDAFICBFBJKTG-UHFFFAOYSA-N	242.721	4.198	50	40	BIGB	
O=C(Cl)c1cccc2c1sc1ccccc12	1727370	AQYYDQUSYCLYOG-UHFFFAOYSA-N	246.718	4.434	50	40	BIGB	
N#C/C(=C/c1ccccc1F)c1ccccc1F	8379946	JWANFFZDGASTGP-XFXZXTDPSA-N	241.240	4.029	50	40	BIGB	
ClCc1c2c(cc3c1CCCC3)CCCC2	104182357	SDWREIZQOJFEJO-UHFFFAOYSA-N	234.770	4.183	50	40	BIGB	
Cc1c(C)c(C)c2c(c1C)[C@@H](Cl)[C@@H]2Cl	1638546	QRKVUVLRBSCQHM-VXGBXAGGSA-N	229.150	4.494	50	40	BIGB	
CCn1c([C@@H](C)Cl)nc2cc(Cl)ccc21	36909885	PWRLKEARCAFSRD-SSDOTTSWSA-N	243.137	4.009	50	40	BIGB	
N#CC(C#N)=C1[C@H]2CCC[C@@H]1C1=C(CCCC1)C2	493695	HFJFJWNCFKAXRI-SWLSCSKDSA-N	238.334	4.021	50	40	BIGB	
CCCCCCCCCCC[C@@](C)(O)C#N	104151718	AOJOMSGMLDZTLR-CQSZACIVSA-N	225.376	4.182	50	40	BIGB	
O=C(CCCCCl)c1ccc(Cl)cc1F	308814787	UQMPDCGBZQTEJO-UHFFFAOYSA-N	249.112	4.071	50	40	BIGB	
C=CCCCCCCCCCOC(=O)CCl	1685803	RWEXVUCPDSLSGO-UHFFFAOYSA-N	246.778	4.075	50	40	BIGB	
CCCCC/C(C=O)=C/[C@@H]1CC=CCC1	5523636	AOAXHWUVPBPQLN-KECPUOCWSA-N	206.329	4.048	50	40	BIGB	
O=C(Cl)c1ccc(N=Nc2ccccc2)cc1	12405227	RYMHZBAYPLCCAC-UHFFFAOYSA-N	244.681	4.481	50	40	BIGB	
CCC[C@@H](C)c1ccc(SOO)cc1	104056836	AOONDZDIYILIAO-SECBINFHSA-N	212.314	4.087	50	40	BIGB	
CC[C@H](Cl)CS(F)(F)(F)(F)F	144605260	LYCHZBAQRLZXTE-BYPYZUCNSA-N	218.618	4.302	50	40	BIGB	
Cc1occc1SSCc1ccco1	32164371	FVCZDGBJCOHRKY-UHFFFAOYSA-N	226.322	4.122	50	40	BIGB	endogenous,in-man
COc1ccc2cc(CCl)ccc2c1Cl	72226994	UNQISRRBCIHICA-UHFFFAOYSA-N	241.117	4.241	50	40	BIGB