smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)C[C@@]12CC[C@H]3[C@H](C)CC[C@@H]4CCO[C@@H](O1)[C@]34OO2	195320141	QHBLGESMTKZKPT-IFTGGNMHSA-N	296.407	3.649	50	1	CHGF	
C1CCC([C@H]2OO[C@H](C3CCCCC3)OO2)CC1	100840189	NOHONBKEQNAESS-OKILXGFUSA-N	256.342	3.709	50	1	CHGF	
Cc1c(CCCBr)[nH]c2c(C(=O)O)cccc12	587636953	QQMONHPLLFKRAX-UHFFFAOYSA-N	296.164	3.502	50	1	CHGF	
C/C(=N\NC(=O)c1ccccc1)[C@@H]1[C@H]2C=C[C@@H](C2)C1(C)C	102244474	XJDPPLAEDJQYHJ-RNCJRGKNSA-N	282.387	3.641	50	3	CHGF	
CC1=NC(C)=C(C#N)[C@@H](c2ccc3ncccc3c2)[C@H]1C#N	36023152	NAVMKDJNMRLESN-YJBOKZPZSA-N	286.338	3.730	50	1	CHGF	
O=C/C=C/c1ccccc1OCc1ccccc1F	40564757	YYUJHIAIPLSOQV-VMPITWQZSA-N	256.276	3.617	50	1	CHGF	
CCCCC[C@@]1(CC)C=C(CC)[C@@H](CC(=O)OC)OO1	44405301	GPYRVTKLZXIKRF-ZBFHGGJFSA-N	284.396	3.945	50	1	CHGF	
C=CCc1c(CBr)[nH]c2cc(F)ccc12	587632242	HSINMFUFIUHALW-UHFFFAOYSA-N	268.129	3.930	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(Cl)nc3[nH]2)cc1	587187045	BAZVRGCOOZVORE-XYOKQWHBSA-N	294.745	3.984	50	1	CHGF	
CC(C)(C)c1ccc2nc([C@H](Cl)CCl)[nH]c2n1	587008138	KTIXBQKABHIGBC-SSDOTTSWSA-N	272.179	3.774	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@@]1(C)CCl)O2	587376731	SZWCBQKZGSDMPW-HOTGVXAUSA-N	293.794	3.710	50	1	CHGF	
C=CC[C@@H](C)C[C@@H](CCC=CC)S[SH](=O)=O	2356867078	VRGIGWMLLBMQPQ-VXGBXAGGSA-N	262.440	3.573	50	1	CHGF	
CCCCO[C@@H]1Sc2ccccc2[C@H](O)[C@H]1Cl	299848801	RFAZUNBQCNNIIB-FRRDWIJNSA-N	272.797	3.576	50	1	CHGF	
CCC=C[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)OCC)OO1	2356511777	HZBLNAHIQCGRAY-IJEWVQPXSA-N	284.396	3.801	50	1	CHGF	
Clc1cc(Cl)c2[nH]c(CBr)nc2c1	586970832	HQJXHIIFIKMNGV-UHFFFAOYSA-N	279.952	3.765	50	1	CHGF	
Cc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1F	149720692	BSYQLHDMQOOMBE-VXLYETTFSA-N	299.349	3.907	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(C(C)(C)C)O2	587370587	AMBQSJCLESNCNY-OAHLLOKOSA-N	281.783	3.566	50	1	CHGF	
CC(=O)O[C@]1(C)CC[C@@H](C(C)C)[C@@H]2C=C(C=O)CC[C@H]21	14918596	JJGYLHXEVHMANI-MWDXBVQZSA-N	278.392	3.526	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2cc(Cl)ncc2[nH]1	587187526	IMOPUEVDYAYVKD-WDZFZDKYSA-N	280.718	3.675	50	1	CHGF	
CN1Cc2ccccc2[C@H](c2ccc3n[nH]cc3c2)[C@@H]1Cl	1772629216	QZPLEAFLOSWGNS-DLBZAZTESA-N	297.789	3.705	50	1	CHGF	
C=C(c1ccccc1)[C@@H]1CCOC2(CCCC2)OO1	43620361	MTRVIWWZMOEGIU-HNNXBMFYSA-N	260.333	3.707	50	1	CHGF	
Br[C@H]1CCc2nc3cccc4c3c(c2C1)CC4	587209005	FEFCPKIOWUIUMJ-JTQLQIEISA-N	288.188	3.586	50	1	CHGF	
COc1cc(OC)cc(/C(C#N)=C/c2ccccc2F)c1	1772573179	WVFXWTVDYJSKDZ-VGOFMYFVSA-N	283.302	3.907	50	1	CHGF	
C#CC=CC[C@@H]1O[C@H](CC)C=CCC=C[C@@H]1Cl	2356701006	PKTNVTYQIJJMGM-ILXRZTDVSA-N	250.769	3.853	50	1	CHGF	
C[C@](Cl)(CF)[C@@H](O)CCC(=CF)[C@@H](Cl)CF	2356398492	SZGRSTWLPPKCMI-GUBZILKMSA-N	279.129	3.525	50	1	CHGF	
N#C/C(=C\[C@@H]1C[C@H]2C=C[C@@H]1C2)c1nc2ccccc2[nH]1	103993425	HTIRMRWOPFDFBL-SKCRLECOSA-N	261.328	3.682	50	1	CHGF	
CC(=O)O[C@@H]1CCC(C=O)=C[C@@H]2[C@H](C(C)C)CC[C@]21C	2356613758	XXFZLGNJDZQYPL-YLFCFFPRSA-N	278.392	3.526	50	1	CHGF	
CCCC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CCO[C@@H](O1)[C@@]43OO2	195229622	LKUPRIMUUDDING-UTQGOSHXSA-N	296.407	3.793	50	1	CHGF	
N#C/C(=C\c1ccc[nH]1)c1cccc(Br)c1	38236113	IFBOUGBOHUDYFO-DHZHZOJOSA-N	273.133	3.841	50	1	CHGF	
C#C/C=C/C[C@@H](O)[C@@H](Cl)C/C=C\C/C=C\CC	140607545	KGHXRSHHDUOLQI-VCAOGTCISA-N	252.785	3.837	50	1	CHGF	
N#C/C(=C\c1ccc2[nH]ncc2c1)c1nc2ccccc2[nH]1	299865390	NPYRZOZIRUNCIS-KPKJPENVSA-N	285.310	3.503	50	1	CHGF	
COc1ccc(C(=C(C#N)C#N)c2ccc(OC)cc2)cc1	1620132	OIGOUJJCCHQOQV-UHFFFAOYSA-N	290.322	3.553	50	1	CHGF	
CCCC=C[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)O)OO1	2356387288	NPPFTXZITDOXDC-VNHYZAJKSA-N	270.369	3.713	50	1	CHGF	
C=C[C@](C)(Cl)[C@@H](Cl)C=CC(C=O)=CCl	2356593040	VUMGFDOJOXNAHX-UWVGGRQHSA-N	253.556	3.655	50	1	CHGF	
CC(=O)O[C@@H]1CCC(C=O)=C[C@@H]2[C@H](C(C)C)CC[C@@]21C	2356613756	XXFZLGNJDZQYPL-HZMVEIRTSA-N	278.392	3.526	50	1	CHGF	
Cc1cc2c(c(C)c1CCCl)C(=O)C(C)(C)C2	6070268	CPNGMVOUDSBLOG-UHFFFAOYSA-N	250.769	3.850	50	1	CHGF	endogenous,in-man
Cc1c(CCCBr)[nH]c2cccc(F)c12	587632322	JHCLGWUOFBUYKC-UHFFFAOYSA-N	270.145	3.943	50	1	CHGF	
C[C@H](Br)c1nc2cc(Cl)c(F)c(F)c2[nH]1	587009315	ZTNLBKHZDLNSCD-VKHMYHEASA-N	295.514	3.950	50	1	CHGF	
Cc1cc2nc(/C=C\CBr)[nH]c2cc1Cl	586973356	IJRGJFBGUKXRNM-IHWYPQMZSA-N	285.572	3.933	50	1	CHGF	
Fc1cc(Cl)cc2nc(/C=C/CBr)[nH]c12	586974384	VZPQENUWBPYBBE-OWOJBTEDSA-N	289.535	3.764	50	1	CHGF	
COC(=O)c1[nH]c2c(C)cc(Cl)cc2c1CCCl	587624054	WZIKNVWMJZUWIA-UHFFFAOYSA-N	286.158	3.698	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2c(F)cnc(Cl)c2[nH]1	587187233	FEADWGFICQVOTM-POHAHGRESA-N	298.708	3.815	50	1	CHGF	
CC(=O)O[C@@H]1C=C(C=O)CCC=C(C)CCC=C(C)C1	2356413919	CDGALROFVPAPQN-KRWDZBQOSA-N	276.376	3.900	50	1	CHGF	
C#C/C=C\C[C@H](O)[C@@H](Cl)C/C=C\C/C=C\CC	13386425	KGHXRSHHDUOLQI-IWPJVMGTSA-N	252.785	3.837	50	1	CHGF	
C/C(CC(C)C)=N/NC(=O)Nc1c(C)cccc1C	28526574	HPFGXMZRVBXTRN-LGMDPLHJSA-N	261.369	3.847	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCCC[C@H]1Cl)O2	587382663	QWAFUMGWORXFRD-GDBMZVCRSA-N	293.794	3.853	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1ccc(CN=C=O)cc1	587905780	HWIMJVDLCAOQDW-UHFFFAOYSA-N	297.741	3.584	50	1	CHGF	
C#CC=CC[C@@H]1O[C@H](CC)C=CCC=C[C@H]1Cl	2356701007	PKTNVTYQIJJMGM-KFWWJZLASA-N	250.769	3.853	50	1	CHGF	
Cc1c([C@H](C)Br)[nH]c2c(C(=O)O)cccc12	587636650	BBUXPWXRJXOGJN-ZETCQYMHSA-N	282.137	3.630	50	1	CHGF	
Cc1ccccc1C1OOC(c2ccccc2C)OO1	43617312	SMZYTUHRQBJUMR-UHFFFAOYSA-N	272.300	3.911	50	1	CHGF	
Cc1cc2c3c(c1CCCl)C(=O)O[C@H]3C(C)(C)C2	238735427	MYUVTTHOUJPHQY-CYBMUJFWSA-N	264.752	3.570	50	1	CHGF	
Fc1cc2[nH]c([C@H](Cl)CCl)nc2cc1Cl	587007356	CNXSUBYQRHSWJN-RXMQYKEDSA-N	267.518	3.874	50	1	CHGF	
COC(=O)Cc1c(CCl)[nH]c2c(C)cc(Cl)cc12	587623422	GAPUGEIOXOTUST-UHFFFAOYSA-N	286.158	3.584	50	1	CHGF	
CC[C@@]1(CCCCl)CC(=O)c2cc(C)cc(N)c2O1	587373623	FKCPESKQHFZKBO-OAHLLOKOSA-N	281.783	3.710	50	1	CHGF	
CC1=C(C#N)C(c2ccc3ncccc3c2)C(C#N)=C(C)N1	33487664	VRZUWEIICYASPN-UHFFFAOYSA-N	286.338	3.517	50	3	CHGF	
COc1ccc(/C=C(\C#N)c2ccccc2C#N)cc1	95591425	KUODEIOHKGZPKZ-XNTDXEJSSA-N	260.296	3.631	50	1	CHGF	
O=C1C[C@](CCl)(C2CC2)Oc2c1ccc1c2CCCC1	587496759	FMACNRKVQUQMEX-KRWDZBQOSA-N	290.790	3.918	50	1	CHGF	
Cc1ccc(COc2cccc(/C=C/C=O)c2)cc1	29486927	KEAJNJZSWVUIBN-HWKANZROSA-N	252.313	3.786	50	1	CHGF	
O=C/C=C/c1ccccc1OCCc1ccccc1	29482424	HPVVXWBJWNRVQO-UXBLZVDNSA-N	252.313	3.520	50	1	CHGF	
Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl	100024116	JLYXXMFPNIAWKQ-OQYPVSDDSA-N	290.832	3.644	50	3	CHGF	fda
C=C(CC(=O)Cl)C(=O)c1coc2ccc(Cl)cc12	587276201	NGYRBHLCMWYUEM-UHFFFAOYSA-N	283.110	3.981	50	1	CHGF	
C=C(c1ccc(Cl)cc1)[C@@H]1CCOC(C)(C)OO1	44138259	UQOARERZRZSIRH-ZDUSSCGKSA-N	268.740	3.826	50	1	CHGF	
Cc1ccc(/C=N/NC(=O)Nc2c(C)cccc2C)cc1	28526082	UPEGJTIIFJVAJN-WOJGMQOQSA-N	281.359	3.767	50	1	CHGF	
ClC1=C[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H]1Cl	62238355	MQYAVRUCONBHOR-OGCOERNTSA-N	254.371	3.552	50	1	CHGF	in-vitro
CC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3	139951488	UPTYPHDYZVEKCN-VBGZEHGNSA-N	296.407	3.647	50	1	CHGF	
CCO[P@](=O)(F)/C=C/c1cc(OC)c(O)c(OC)c1	43356672	CKYUNJCGRJIINA-UEKDZROGSA-N	290.227	3.579	50	1	CHGF	
COc1cccc(C(=CC#N)c2cc(OC)cc(OC)c2)c1	1857623391	IWKUKVMCOXGYJC-UHFFFAOYSA-N	295.338	3.668	50	1	CHGF	
CC=CCC[C@@H](C[C@@H](C)CCC)S[SH](=O)=O	2356841195	NFOAPUAMTINMMO-RYUDHWBXSA-N	264.456	3.797	50	1	CHGF	
COc1ccc(C(=CC#N)c2ccc(OC)c(OC)c2)cc1	1857623304	MXRZRMQHGDCNEC-UHFFFAOYSA-N	295.338	3.668	50	1	CHGF	
C/C=C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	100785016	UESNVTODOWTBGN-MXOBTGDISA-N	296.248	3.556	50	1	CHGF	
C#C/C=C\C[C@H]1O[C@@H](/C=C/C)CC=CC[C@H]1Cl	238744679	RYCMNZMJYZRUAM-CEMJTGAYSA-N	250.769	3.853	50	1	CHGF	
CC(C)=C1CCC2=C/C(=N/NC(N)=O)C[C@@H](C)[C@]2(C)C1	238778935	DRKYPPUTTSCVIH-GWSXQGJHSA-N	275.396	3.504	50	1	CHGF	
C/C(=C\Cc1cc(C=O)ccc1O)C/C=C\C(C)(C)OO	238784601	ADJMUAKBXKDDBZ-JHGLROMCSA-N	290.359	3.908	50	1	CHGF	
O=C(CCl)N(O)c1ccc(C=Cc2ccccc2)cc1	1857623161	BYMYTHNIAUASOH-UHFFFAOYSA-N	287.746	3.818	50	1	CHGF	
C=C[C@@]1(CC[C@@H](Br)C(C)(C)Cl)CO1	1638729	ZPKOZZALXQPVET-PSASIEDQSA-N	267.594	3.503	50	1	CHGF	
CC(=N)/C(C#N)=C(/O)COc1ccc(Cl)cc1Cl	101737998	UDPDBHNOXLWTIL-HHNXZWBCSA-N	285.130	3.748	50	1	CHGF	
C=CCc1c(CBr)[nH]c2cccc([N+](=O)[O-])c12	587643707	ITNXSWFQVGETMJ-UHFFFAOYSA-N	295.136	3.700	50	1	CHGF	
Clc1cccc2nc(/C=C/CBr)[nH]c12	586973319	HLMKWRBNFDLIKY-GORDUTHDSA-N	271.545	3.624	50	1	CHGF	
C=C1C(C)=C(C#N)C(=O)N1c1cc(Cl)ccc1Cl	64744352	VETQSZLUJSFQDW-UHFFFAOYSA-N	279.126	3.694	50	1	CHGF	
O=[S@](CCCCCCN=C=S)Cc1ccccc1	96922912	DAXKOYFFFPBDRM-SFHVURJKSA-N	281.446	3.599	50	1	CHGF	
ClC[C@@H](Cl)c1nc2c(Cl)cnc(Cl)c2[nH]1	587008952	SOSWTGMBCXAMTN-GSVOUGTGSA-N	284.961	3.783	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(C(C)(C)C)O2	587370586	AMBQSJCLESNCNY-HNNXBMFYSA-N	281.783	3.566	50	1	CHGF	
Br[C@@H]1CCc2c1nc1cccc3c1c2CC3	587209622	UXALVBYIUQKHRI-LLVKDONJSA-N	274.161	3.716	50	1	CHGF	
C=C(COC(C)=O)[C@@H]1CC[C@]2(C)CCCC(=C)[C@@]2(OO)C1	2356686594	LNEUWEJACIMQJG-IKGGRYGDSA-N	294.391	3.881	50	1	CHGF	
C=C1CCC[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@@]12OO	85757955	YTOZTCFTKGSVDF-VHDGCEQUSA-N	254.370	3.532	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2cncc(Cl)c2[nH]1	587188288	PIULGGDEJGBPDW-WDZFZDKYSA-N	280.718	3.675	50	1	CHGF	
Cc1oc2ccc3c(C)cc(=O)oc3c2c1CCl	29488171	HXOUGKGWJZRYQV-UHFFFAOYSA-N	262.692	3.895	50	1	CHGF	
O=C(O)CCCCCCC(=O)NN=C1CCCCCCC1	95808422	CUUBDWIVKTWOFW-UHFFFAOYSA-N	296.411	3.628	50	1	CHGF	
C[C@@H](Cl)CNC(=O)Nc1ccc(C(C)(C)C)cc1	27753420	UZPSBMKQROCSIV-SNVBAGLBSA-N	268.788	3.733	50	1	CHGF	
O=CC1=C(Cl)c2ccccc2[C@H]1c1ccccc1	72171996	HINUPXXCUUFWNC-OAHLLOKOSA-N	254.716	3.981	50	1	CHGF	
CCC[C@H]1CO[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	169371223	POIJXRAJIVULNC-DVHVHUQNSA-N	296.407	3.649	50	1	CHGF	
CO[P@](=O)(CCCCCCN=C=S)c1ccccc1	1857650775	ADLWMQKHALPSIU-GOSISDBHSA-N	297.360	3.900	50	1	CHGF	
BrCCCc1cc2c3c(cccc3n1)CC2	587208258	NJKGZEZYHBDRMR-UHFFFAOYSA-N	276.177	3.661	50	1	CHGF	
N#CSc1ccc(N(CCCl)CCCl)cc1	1691426	XTOTUADJOUZGGV-UHFFFAOYSA-N	275.204	3.544	50	1	CHGF	
C=C(COC(C)=O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@]2(OO)C1	238783621	LNEUWEJACIMQJG-BRWVUGGUSA-N	294.391	3.881	50	1	CHGF	
Cc1ccc(C2OOC(c3cccc(C)c3)OO2)cc1	43077753	CPHCDRDAJJVKIB-UHFFFAOYSA-N	272.300	3.911	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2cc(Cl)cnc2[nH]1	587187272	FRISDBRCPPIBFK-IZZDOVSWSA-N	280.718	3.675	50	1	CHGF	
C=C[C@H](CO)C[C@H]1C(=C)CC[C@H](Br)C1(C)C	2356470295	VQSHKSXULJHOSN-AVGNSLFASA-N	287.241	3.927	50	1	CHGF	
CC/C=C/[C@]1(CC)C[C@H](CC)[C@@H](CC(=O)OCC)OO1	257441200	HZBLNAHIQCGRAY-UITUDBMJSA-N	284.396	3.801	50	1	CHGF	
C[C@H](CCl)NC(=O)Nc1ccc2ccccc2c1	27559816	WAQXONILAVHZEI-SNVBAGLBSA-N	262.740	3.589	50	1	CHGF	
CC[C@H](C)c1ccc(NC(=O)N[C@@H](C)CCl)cc1	27558837	XJXPTMOBCJYORV-QWRGUYRKSA-N	268.788	3.949	50	1	CHGF	
Cc1cc(OC(=O)Nc2ccccc2)ccc1[N+](=O)[O-]	103172871	ZJNVFBXHSDXFSH-UHFFFAOYSA-N	272.260	3.514	50	1	CHGF	
CC(=O)O[C@@H]1CCC(C)=CCCC(C=O)=C[C@H]2C[C@]21C	2356443021	YFWZAYJNGCRZLG-GVDBMIGSSA-N	276.376	3.590	50	1	CHGF	
C=CCc1c(CCl)[nH]c2cccc([N+](=O)[O-])c12	587643612	GXRDLWPTYYSHPZ-UHFFFAOYSA-N	250.685	3.543	50	1	CHGF	
N#C/C(=C\[C@H]1C[C@@H]2C=C[C@@H]1C2)c1nc2ccccc2[nH]1	103993413	HTIRMRWOPFDFBL-OPSYMAAGSA-N	261.328	3.682	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@@]1(C)CCl)O2	587376738	SZWCBQKZGSDMPW-JKSUJKDBSA-N	293.794	3.710	50	1	CHGF	
Fc1cccc2c1[C@@](CCl)(C1CC1)N1CCC[C@@H]1C2	963116046	WQJWRANWXWIVAJ-CZUORRHYSA-N	279.786	3.690	50	1	CHGF	
CN1Cc2ccccc2[C@H](c2ccc3n[nH]cc3c2)[C@H]1Cl	1772629221	QZPLEAFLOSWGNS-IRXDYDNUSA-N	297.789	3.705	50	1	CHGF	
CCCCCCC/C=N/NC(=O)CCCCCCC(=O)O	95809001	PNJHCJJXWHVZTI-SAPNQHFASA-N	298.427	3.874	50	1	CHGF	
CCOP(=O)(OCC)[C@@H](Cc1ccccc1)N=C=S	72106437	UNNFFDUEQWAURW-ZDUSSCGKSA-N	299.332	3.924	50	1	CHGF	
COc1cc2nc([C@@H](Cl)CCl)[nH]c2cc1Cl	587008008	KKZSGHRZCKJUOY-LURJTMIESA-N	279.554	3.744	50	1	CHGF	
O=C(CCc1c[nH]c2ccccc12)N/N=C/C1CCCCC1	113728551	KGXSMGDZLIECIT-UDWIEESQSA-N	297.402	3.783	50	1	CHGF	
Cc1c([C@H](C)Br)[nH]c2cc([N+](=O)[O-])ccc12	587644516	YOLJGPVIWWCUHH-ZETCQYMHSA-N	283.125	3.840	50	1	CHGF	
CN(C)c1ccc(/C=C(\C#N)c2ccccc2C#N)cc1	84653360	AWVQMQNUWICQRL-LFIBNONCSA-N	273.339	3.688	50	1	CHGF	
Fc1cc(Cl)cc2nc(/C=C\CBr)[nH]c12	586974385	VZPQENUWBPYBBE-UPHRSURJSA-N	289.535	3.764	50	1	CHGF	
Cc1cc2nc(CCCCBr)[nH]c2cc1F	586972370	OFKSYZVOYRQJFP-UHFFFAOYSA-N	285.160	3.728	50	1	CHGF	
C#C/C=C\C[C@H]1O[C@@H](/C=C\C)CC=CC[C@H]1Cl	238786021	RYCMNZMJYZRUAM-PRHFMVDOSA-N	250.769	3.853	50	1	CHGF	
O=CC1=CCOc2cc3oc4ccccc4c3cc21	1772606104	QBRCDILEEBNZPZ-UHFFFAOYSA-N	250.253	3.561	50	1	CHGF	
CC(C)c1ccc(NC(=O)/N=N/C(=O)NCCCl)cc1	28948533	FXDJMZLCFKNDDR-ISLYRVAYSA-N	296.758	3.743	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3c(Cl)cncc3[nH]2)cc1	587188498	UKODYUWVLBDIAI-WUXMJOGZSA-N	294.745	3.984	50	1	CHGF	
O=C(N/N=C\c1ccccc1)Nc1cccc2ccccc12	31862228	MVEGRTOEVJPZFT-UYRXBGFRSA-N	289.338	3.995	50	1	CHGF	
CC(C)(F)[C@@H](Br)c1nc2cccc(C#N)c2[nH]1	587087906	YNJSPILPPXDXTI-JTQLQIEISA-N	296.143	3.619	50	1	CHGF	
O=C(Cl)CCC(=O)c1coc2ccc(Cl)cc12	587276084	JOCPCDBZILTTIE-UHFFFAOYSA-N	271.099	3.815	50	1	CHGF	
C=C1C(CC)=C(C#N)C(=O)N1c1cccc(Cl)c1C	64600132	GORWTQCNUABUBR-UHFFFAOYSA-N	272.735	3.739	50	1	CHGF	
S=C=Nc1ccc(-c2noc(-c3ccccn3)n2)cc1	28239510	IOHKEOSRXOTOMH-UHFFFAOYSA-N	280.312	3.533	50	1	CHGF	
C=CCc1cccc2nc([C@H](Cl)CCl)[nH]c12	587009212	YHAOFARWEYGXLP-SECBINFHSA-N	255.148	3.810	50	1	CHGF	
N#CC(=C1C=CC(=NO)C=C1)c1ccc(Cl)cc1	5734186	CPQMRDWKXUVWAP-UHFFFAOYSA-N	256.692	3.573	50	1	CHGF	
C=CCc1cc(-c2cc(CC=CC=O)ccc2O)ccc1O	2356549702	DWDNWIHNVFOKPV-UHFFFAOYSA-N	294.350	3.791	50	1	CHGF	
CCN(C(=O)CCl)C(=C(C)C)c1ccccc1	103188240	KDXVIUWGJQEGCN-UHFFFAOYSA-N	251.757	3.525	50	1	CHGF	
CCCCCc1ccc(NC(=O)NCCCl)cc1	13558397	BDIVOLXJYNSRBC-UHFFFAOYSA-N	268.788	3.780	50	1	CHGF	
CO/C(O)=C1\C(C)=NC(C)=C(C#N)[C@H]1c1cccs1	104079086	GGLDEBPYTCLFKR-REQDGWNSSA-N	274.345	3.520	50	1	CHGF	
O=C(NCCCl)Nc1cccc(OC2CCCCC2)c1	29047809	BIBGYGIROMQKKI-UHFFFAOYSA-N	296.798	3.758	50	1	CHGF	
Cc1occc1C(=O)N/N=C\C(Cl)=C\c1ccccc1	33294650	LGGYOCHHZUYXAR-FNIQPLQKSA-N	288.734	3.584	50	1	CHGF	
CC(C)(F)[C@@H](Br)c1nc2cccc(F)c2[nH]1	587087643	SGWKHXGCIAKPPB-VIFPVBQESA-N	289.123	3.886	50	1	CHGF	
CCCC[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CCO[C@H](O1)[C@]43OO2	43379998	LKUPRIMUUDDING-YTLBIWTGSA-N	296.407	3.793	50	1	CHGF	
COc1ccc(/C(=C/C#N)c2cc(OC)cc(OC)c2)cc1	84538200	WZMJTBUARIVJMI-LSCVHKIXSA-N	295.338	3.668	50	1	CHGF	
CCc1nc2cccc3c2c(c1CCBr)CC3	587207640	IEPYACZUEGIPKK-UHFFFAOYSA-N	290.204	3.833	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@@]1(CCC[C@@H]1Cl)CC2=O	587463607	YXFXMYWQUWBGPL-HOCLYGCPSA-N	294.778	3.840	50	1	CHGF	
CC(=O)c1ccccc1C(=O)Oc1ccc(CCl)cc1	28644498	FPLYXMIGZSJMCS-UHFFFAOYSA-N	288.730	3.847	50	1	CHGF	
COC(C)(C)OOCCC1=CC[C@H]2C[C@@H]1C2(C)C	38158515	NKNSZYHRPNHCIT-STQMWFEESA-N	254.370	3.700	50	1	CHGF	
N#Cc1cc(Cl)c2[nH]c([C@H](Cl)CCl)nc2c1	587007955	JQRCNUDRBZBFFP-SSDOTTSWSA-N	274.538	3.607	50	1	CHGF	
C[C@H](Cl)CCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587280291	RJGDZJGRMZSWBB-QMMMGPOBSA-N	281.695	3.931	50	1	CHGF	
CO[C@]1(c2ccccc2)C=CC2(CCCCC2)OO1	38158527	ATYVVNAVWFKUCX-MRXNPFEDSA-N	260.333	3.707	50	1	CHGF	
C/C(=N/NC(=O)c1ccc(C(C)(C)C)cc1)c1ccccn1	13110528	GSRBRNVBHRBNOC-MOSHPQCFSA-N	295.386	3.533	50	3	CHGF	
Cc1ccc(-n2ncc(C(=O)Cl)c2C(F)(F)F)cc1	102848073	NSVUBKYSAMPECI-UHFFFAOYSA-N	288.656	3.579	50	1	CHGF	
Cc1c(CCCBr)nc2cccc3c2c1CC3	587208517	SNKMXTVXDNMLGS-UHFFFAOYSA-N	290.204	3.969	50	1	CHGF	
CCc1ccc(C(=O)NNc2c(C)cccc2C)cc1	653733673	DQYDUYUKHZDTLY-UHFFFAOYSA-N	268.360	3.623	50	1	CHGF	
N#C/C(=C(/O)CCl)c1nc(-c2ccccc2)cs1	101479773	KJKQCOAGXREUDJ-BENRWUELSA-N	276.748	3.842	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2ccc(F)c(F)c2[nH]1	587187765	KXQALHJPNRWZRQ-DHZHZOJOSA-N	281.265	3.905	50	1	CHGF	
C[C@@]12CCC=CC1=C(C=O)[C@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O	169355066	FFKFXLVAOGMGIV-UIWVKPTASA-N	286.415	3.655	50	1	CHGF	
N#CSC[C@H]1Cc2cc(Oc3ccccc3)ccc2O1	1857641316	JAJJMLWXSIOFMP-OAHLLOKOSA-N	283.352	3.997	50	1	CHGF	
ClC[C@@H](Cl)c1nc2cccc(Br)c2[nH]1	587009228	YIIZGZIEIUGBMG-ZCFIWIBFSA-N	293.979	3.844	50	1	CHGF	
C=C1O[C@@H]2C[C@]3(C)CCCC(=C)[C@@]3(OO)C[C@@H]2C1=C	2356626141	LZVHNJJABGEJBR-WCVJEAGWSA-N	262.349	3.840	50	1	CHGF	
Clc1cc2nc(CBr)[nH]c2cc1Cl	586971318	PRJJTWCZPTYZRQ-UHFFFAOYSA-N	279.952	3.765	50	1	CHGF	
O=[S@@](Cc1ccccc1)[C@@H](Cl)c1ccccc1	27980975	MIPKFSKQKYONFD-RHSMWYFYSA-N	264.777	3.873	50	1	CHGF	
CN(C)C(=S)SSc1ccc(Cl)cc1	3609471	SPYWZNLDUIWAPO-UHFFFAOYSA-N	263.840	3.927	50	1	CHGF	
CC(C)Oc1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587008186	LNTUTPPCYYCTHB-SECBINFHSA-N	273.163	3.869	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCC[C@]1(C)CCl)O2	587376734	SZWCBQKZGSDMPW-HZPDHXFCSA-N	293.794	3.710	50	1	CHGF	
C=C1[C@H](C)C[C@H]2C[C@@]1(C)CCC1=C[C@@H](OO)O[C@]12OC	2356522072	VZINIQPADMOWHP-RNPDWPAJSA-N	280.364	3.504	50	1	CHGF	
ClC[C@@H](Cl)c1nc2c(Cl)c(Cl)cnc2[nH]1	587007548	FOBVRDZYYLSBJY-GSVOUGTGSA-N	284.961	3.783	50	1	CHGF	
C[C@@H](CC1CCCCC1)OC(=O)NN(C#N)C(C)(C)C	28474465	QPRYSWVNTFKRJF-LBPRGKRZSA-N	281.400	3.568	50	1	CHGF	
OC[C@H]1C[C@@H](Cl)C[C@@H](c2ccc3ccccc3c2)O1	95579373	VQGBMJASYXOPKH-OAGGEKHMSA-N	276.763	3.660	50	1	CHGF	
FC(F)(F)Oc1cccc2nc([C@@H](Cl)CCl)[nH]c12	587008648	PZTQDWXECXFABZ-YFKPBYRVSA-N	299.079	3.980	50	1	CHGF	
Cc1ccccc1/C=N/NC(=O)Nc1c(C)cccc1C	149717619	VPECMXIIPXPZKU-WOJGMQOQSA-N	281.359	3.767	50	1	CHGF	
COc1cc2c3c(c1)O[C@H](CCCCCCl)[C@@H](C2)C3=O	587420267	HLAKQQDCHLQRCG-CHWSQXEVSA-N	294.778	3.610	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2ccnc(Cl)c2[nH]1	587187368	GCXJOIBRQCGQGC-DHZHZOJOSA-N	280.718	3.675	50	1	CHGF	
S=C=Nc1ccc(-c2nc(-c3ccccn3)no2)cc1	28238488	AVGARHGJCNCOHB-UHFFFAOYSA-N	280.312	3.533	50	1	CHGF	
CC(=O)OC=CC(C=O)=CC[C@@H]1C(C)=CCCC1(C)C	2356788308	CAVLHLDWEWYZDJ-MRXNPFEDSA-N	276.376	3.961	50	1	CHGF	
CC[C@@H](C)c1ccc2[nH]c(CNC(=O)CCl)c(C)c2c1	587639242	PXNIYQNXNVIEKF-SNVBAGLBSA-N	292.810	3.845	50	1	CHGF	
CC(C)c1ccc(NC(=O)N[C@@H](C)CCl)cc1	27556433	IZEQTRZUXDFOMV-JTQLQIEISA-N	254.761	3.559	50	1	CHGF	
CCCCCC[C@@H](C)NNC(=O)c1cc2ccccc2[nH]1	75252828	WWKDYTWAZRQRFX-CYBMUJFWSA-N	287.407	3.761	50	1	CHGF	
C=CCOC[C@H]1OCCC[C@H]1O[Si](C)(C)C(C)(C)C	195008280	YQVRSTQJLKTODV-ZIAGYGMSSA-N	286.488	3.758	50	1	CHGF	
C1CCC2(CC1)COC1(OO2)C2CC3CC(C2)CC1C3	43562165	HENNKOMMGHYNDU-UHFFFAOYSA-N	278.392	3.820	50	1	CHGF	
CCc1ccc2nc(/C=C/CBr)[nH]c2c1	586972795	BVOIQUQILWJPNB-ONEGZZNKSA-N	265.154	3.533	50	1	CHGF	
CC[C@@H](C)c1ccc(NC(=O)NCCCl)cc1	1891679	MFRKQGKZDBAMKJ-SNVBAGLBSA-N	254.761	3.560	50	1	CHGF	
C=C[C@]1(C)CC[C@@H]2[C@H](C)C(=CC=O)O[C@@H]2[C@@H]1C(=C)C	2356594508	VASHPTITBFOCQP-QMPXSYISSA-N	260.377	3.899	50	1	CHGF	
COc1cccc(/C(=C/C#N)c2ccc(OC)c(OC)c2)c1	34126274	MKZVRIBEBCVKCP-SXGWCWSVSA-N	295.338	3.668	50	1	CHGF	
C[C@@]12CCO[C@@H]1OO[C@](C)(CC1CCCCC1)C2	72113048	HJKSOWDMCCIIFU-QLFBSQMISA-N	254.370	3.820	50	1	CHGF	
C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	14177027	VZOUNANDPPKHBS-UHFFFAOYSA-N	264.365	3.778	50	1	CHGF	
BrCc1nc2cc3ccccc3cc2[nH]1	586972073	FMJWKYKMZPOERE-UHFFFAOYSA-N	261.122	3.611	50	1	CHGF	
S=C=Nc1ccc2nc(-c3cccnc3)oc2c1	28008706	DOXLZQQYKUYNPB-UHFFFAOYSA-N	253.286	3.624	50	1	CHGF	
Fc1cc(C(F)(F)F)c2[nH]c(CBr)nc2c1	586972141	HXULOFSPQOKXSP-UHFFFAOYSA-N	297.049	3.616	50	1	CHGF	
CC[C@H](C)c1ccc2[nH]c(CNC(=O)CCl)c(C)c2c1	587639241	PXNIYQNXNVIEKF-JTQLQIEISA-N	292.810	3.845	50	1	CHGF	
COc1cc2c3c(c1)O[C@@H](CCCCCCl)[C@@H](C2)C3=O	587420268	HLAKQQDCHLQRCG-OLZOCXBDSA-N	294.778	3.610	50	1	CHGF	
CC1=C(C#N)[C@@H](c2ccc(O)cc2)C2=C(O)CCCC2=N1	19805857	CCDMFWJWHSAPEA-MRXNPFEDSA-N	280.327	3.724	50	1	CHGF	
C[C@@H](CCl)NC(=O)Nc1ccc(C(C)(C)C)cc1	13529591	JQBMQXBCNWNHSG-JTQLQIEISA-N	268.788	3.733	50	1	CHGF	
CC/C(=N/NC(N)=O)c1ccc(Sc2ccccc2)cc1	27315671	KYZMAOZVZONMKN-SDXDJHTJSA-N	299.399	3.620	50	1	CHGF	
CSc1ccc(/C=N\NC(=O)c2ccc(C)c(C)c2)cc1	33309695	VPTOOOICYVDCKK-WQRHYEAKSA-N	298.411	3.789	50	1	CHGF	
C#C/C=C\C[C@H]1O[C@@H](/C=C\C)C/C=C/C[C@H]1Cl	238786023	RYCMNZMJYZRUAM-SRQGONIVSA-N	250.769	3.853	50	1	CHGF	
C[C@]12CC[C@H]3[C@@H](C(C=O)=C4C=CCC[C@@]43C)[C@@H]1CC[C@@H]2O	254044351	FFKFXLVAOGMGIV-DYKIIFRCSA-N	286.415	3.655	50	3	CHGF	
COc1ccc(Cl)cc1C#C/C(C=O)=C/c1ccccc1	587898492	LEWSFMQWHTYSCH-PTNGSMBKSA-N	296.753	3.983	50	1	CHGF	
C=C1CC[C@@H](Br)C(C)(C)[C@@H]1C=CC(C)=O	2356669038	LEMBBCFARBQZEU-VXGBXAGGSA-N	271.198	3.888	50	1	CHGF	
O=C(CCCCCl)c1coc2cc([N+](=O)[O-])ccc12	587280326	SVUAIPUPCZSTSV-UHFFFAOYSA-N	281.695	3.933	50	1	CHGF	
C#CC=CC[C@H](Cl)[C@H](O)CC=CCC=CCC	2356521445	XZSYLSQFUHFUBD-LSDHHAIUSA-N	252.785	3.837	50	1	CHGF	
CCc1[nH]c2cc(Cl)c(F)cc2c1NC(=O)CCl	587628081	HKWRFLDVOODXSY-UHFFFAOYSA-N	289.137	3.700	50	1	CHGF	
Cc1cc2nc(/C=C/CBr)[nH]c2cc1C	586972973	DQKIQVPOIDBKGL-ONEGZZNKSA-N	265.154	3.588	50	1	CHGF	
C=C[C@]1(CC[C@@H](Br)C(C)(C)Cl)CO1	1638727	ZPKOZZALXQPVET-SCZZXKLOSA-N	267.594	3.503	50	1	CHGF	
CC(C)(C)C1CCC(NC(=O)N(CCCl)N=O)CC1	4934737	JGVZJEBTNOTFHD-UHFFFAOYSA-N	289.807	3.523	50	1	CHGF	
Cc1ccc2c(ccc3nc([C@@H](Cl)CCl)[nH]c32)n1	587008351	NYZZYFHOMKHLSP-VIFPVBQESA-N	280.158	3.938	50	1	CHGF	
N#CSCCOc1ccc(OCc2ccccc2)cc1	29327718	YVCYAMALVNJBNE-UHFFFAOYSA-N	285.368	3.859	50	1	CHGF	
C=C(c1ccccc1)[C@@H]1COC2(CCCCC2)OO1	43100032	CHBYTWLEFBPGMU-HNNXBMFYSA-N	260.333	3.707	50	1	CHGF	
CO[C@H]1O[C@]2(c3ccccc3)CC[C@H]3CCCC[C@@]13OO2	100991741	GIMGMFKRENMUJG-BSWAZPDLSA-N	290.359	3.513	50	1	CHGF	
C#C/C=C/C[C@H]1O[C@@H](/C=C/C)CC=CC[C@H]1Cl	1580259	RYCMNZMJYZRUAM-QZJLTUSASA-N	250.769	3.853	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@@]1(CCC[C@H]1Cl)CC2=O	587463609	YXFXMYWQUWBGPL-ZBFHGGJFSA-N	294.778	3.840	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2cncc(Cl)c2[nH]1	587188287	PIULGGDEJGBPDW-IZZDOVSWSA-N	280.718	3.675	50	1	CHGF	
Fc1cc2nc(CCCCBr)[nH]c2cc1F	586972078	FRKNEMQNEWVKHF-UHFFFAOYSA-N	289.123	3.559	50	1	CHGF	
CC1=CC[C@@H]([C@](C)(O)CC=CC(C)(C)OO)CC1	2356583655	CMAYNQJQXIVKKO-UKRRQHHQSA-N	254.370	3.698	50	1	CHGF	
Cc1cccc(C2OOC(c3ccccc3)OO2)c1	43077756	JRAZFYWDQVKDCX-UHFFFAOYSA-N	258.273	3.602	50	1	CHGF	
COc1cc(OC)cc(/C(C#N)=C/c2cccc(F)c2)c1	1772628279	XOWIVVWNHPJMFZ-MKMNVTDBSA-N	283.302	3.907	50	1	CHGF	
C=C(c1ccc(F)cc1)[C@H]1COC2(CCCCC2)OO1	42784699	DMAXMAMHIGDGTB-OAHLLOKOSA-N	278.323	3.846	50	1	CHGF	
S=C=Nc1ccc2[nH]c(-c3ccccc3)nc2c1	169321342	YDIWAPSOZHECMV-UHFFFAOYSA-N	251.314	3.964	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@@](C)(CCCl)CC2=O	587461795	SYKMURYHVLKGLN-HNNXBMFYSA-N	282.767	3.698	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3cccc(C#N)c3[nH]2)cc1	587187306	DKSUGMQRTWYRCR-OQLLNIDSSA-N	284.322	3.807	50	1	CHGF	
CCN(CC)C[C@H](Cl)[C@H](O)C12CC3CC(CC(C3)C1)C2	1857538261	QTSMQXYSKWMVKB-OXMYNTRUSA-N	299.886	3.513	50	1	CHGF	
C[C@H](Br)c1cc2c3c(cccc3n1)CC2	587207543	GIFZHMXIEBMGHT-QMMMGPOBSA-N	262.150	3.789	50	1	CHGF	
C#CC=CC[C@@H]1O[C@@H](CC)C=CC=CC[C@@H]1Cl	2356766266	SMJVVUACAPVPDN-KKUMJFAQSA-N	250.769	3.853	50	1	CHGF	
CCc1[nH]c2cccc(F)c2c1CCBr	587632077	DNBRORYFZAYIHA-UHFFFAOYSA-N	270.145	3.807	50	1	CHGF	
COc1ccc(C2OOC(c3ccc(C)cc3)OO2)cc1	49878675	VMDMARITRITESH-UHFFFAOYSA-N	288.299	3.611	50	1	CHGF	
CC(C)=CCC[C@@H](C)C/C=N/NC(=O)c1ccccn1	7893225	VEOCVPGPUGARIO-CRRKTRLDSA-N	273.380	3.570	50	1	CHGF	
O=C(NCCCl)Nc1ccc(OC2CCCCC2)cc1	29047806	DYKRSGVHBJKWCB-UHFFFAOYSA-N	296.798	3.758	50	1	CHGF	
CC[C@]1(CCCCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587423106	SAZGQVNBTWHUTI-MLGOLLRUSA-N	294.778	3.610	50	1	CHGF	
CCC[C@H]1CO[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	169371225	POIJXRAJIVULNC-NJWJYKKWSA-N	296.407	3.649	50	1	CHGF	
COc1ccc([C@@]2(OC)C=CC3(CCCCC3)OO2)cc1	38158558	XSSZFBIEFDDUFA-QGZVFWFLSA-N	290.359	3.715	50	1	CHGF	
CCCCCc1cccc(NC(=O)CCCl)c1	53295930	GHEYCOYOYCYGQM-UHFFFAOYSA-N	253.773	3.987	50	1	CHGF	
C[C@H](Br)c1nc2c(F)c(F)c(F)c(F)c2[nH]1	587009033	SOFUJQBUZYCHRH-REOHCLBHSA-N	297.049	3.575	50	1	CHGF	
O=C(CCl)Nc1ccc(C(=O)/C=C/c2ccccc2)cc1	299857290	FERKEUMVIBXWOU-IZZDOVSWSA-N	299.757	3.760	50	1	CHGF	
COc1ccc(SSC(=S)N2CCCC2)cc1	1857759515	QVQYUDYGDUMJID-UHFFFAOYSA-N	285.459	3.816	50	1	CHGF	
O=C1[C@@H](Cl)N(c2ccccc2)[C@@H]1c1c[nH]c2ccccc12	105508240	VXADAIHYNVMDPU-WBVHZDCISA-N	296.757	3.863	50	1	CHGF	
Cc1ccc(C2OOC(c3ccc(C)cc3)OO2)cc1	49952314	XTMGACSTMFTLSB-UHFFFAOYSA-N	272.300	3.911	50	1	CHGF	
CC(C)(C)[C@@H]1CCC[C@@H](NC(=O)N(CCCl)N=O)C1	4994119	LTXPNHSMRSFKEW-GHMZBOCLSA-N	289.807	3.523	50	1	CHGF	
O=C(Cl)CCCC(=O)c1coc2ccccc12	587280481	HBRLILMLXSONID-UHFFFAOYSA-N	250.681	3.551	50	1	CHGF	
CO[C@@]1(c2ccc(F)cc2)C=CC2(CCCCC2)OO1	38158540	YAEFRMSXQCUHCK-INIZCTEOSA-N	278.323	3.846	50	1	CHGF	
CC(C)C[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CCO[C@H](O1)[C@]43OO2	43380053	QHBLGESMTKZKPT-GGUVTUNTSA-N	296.407	3.649	50	1	CHGF	
C[C@H](Cl)CCC(=O)c1coc2cc(C#N)ccc12	587277648	BVTHAWMSLIXLDX-VIFPVBQESA-N	261.708	3.895	50	1	CHGF	
C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@]12OO	85757956	YTOZTCFTKGSVDF-BPLDGKMQSA-N	254.370	3.532	50	1	CHGF	
COC(=O)[C@@H](Cl)c1[nH]c2c(C)cc(Cl)cc2c1C	587624033	WOHQHFNJFSNZJW-JTQLQIEISA-N	286.158	3.891	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2cc(F)cc(F)c2[nH]1	587188286	PIABUTZSCGFLAX-WDZFZDKYSA-N	281.265	3.905	50	1	CHGF	
CC(C)(C)[C@H]1OO[C@H]2CCC[C@](c3ccccc3)(OO1)O2	43860468	ZTNIVRAIMLMSFO-OFQRWUPVSA-N	294.347	3.648	50	1	CHGF	
C=C[C@@]1(CC[C@H](Br)C(C)(C)Cl)CO1	1638730	ZPKOZZALXQPVET-WCBMZHEXSA-N	267.594	3.503	50	1	CHGF	
ClC[C@H](Cl)c1nc2ccc(Br)cc2[nH]1	587008449	OWUXFOAMHPNDAS-LURJTMIESA-N	293.979	3.844	50	1	CHGF	
COc1cc(OC)cc(/C(=C/C#N)c2ccccc2)c1	34189216	HRMGISQWMNGLOS-CAOOACKPSA-N	265.312	3.659	50	1	CHGF	
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C=C[C@]3(C)CC[C@@H]12	44181467	INKQDOKSUGHEOZ-KYNGSXCRSA-N	295.382	3.533	50	1	CHGF	
CCCC/C=C(\C=N\NC(=O)c1ccncc1)CCC	45298838	QDPVUXPXQYPIIS-JIUYCFLRSA-N	273.380	3.714	50	1	CHGF	
Clc1ccc2nc(/C=C/CBr)[nH]c2c1	586972735	APHQCRACCDUFOT-OWOJBTEDSA-N	271.545	3.624	50	1	CHGF	
Fc1cc(Cl)cc2nc([C@H](Cl)CCl)[nH]c12	587007317	BYPCQGOEQAXNFK-RXMQYKEDSA-N	267.518	3.874	50	1	CHGF	
C[C@H]1CCCCC12OOC1(CCCC[C@H]1C)OO2	14262079	IEJOGNKZBRUBBL-VTXSZYRJSA-N	256.342	3.709	50	1	CHGF	
N#C/C(C(=O)c1cccc(F)c1)=C1\Nc2ccccc2S1	100468272	QGSIIVCFIYWVDI-VBKFSLOCSA-N	296.326	3.961	50	3	CHGF	
CO[C@]1(Cc2ccccc2)CC2(CCCCC2)OO1	95579175	SHMUUDNMAWESDP-INIZCTEOSA-N	262.349	3.627	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3cccc(O)c3[nH]2)cc1	587188397	RKHPWHHGMZYSFG-LCYFTJDESA-N	275.311	3.641	50	1	CHGF	
C[C@]1(CCCl)CC(=O)c2ccc3c(c2O1)CCCC3	587498971	RIPJYNQMMPZNNG-INIZCTEOSA-N	278.779	3.918	50	1	CHGF	
C[C@@H](Cl)CCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587280290	RJGDZJGRMZSWBB-MRVPVSSYSA-N	281.695	3.931	50	1	CHGF	
C[C@@H](Cl)CCC(=O)c1coc2cc(C#N)ccc12	587277645	BVTHAWMSLIXLDX-SECBINFHSA-N	261.708	3.895	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@](CCl)(C(C)C)CC2=O	587457882	CVIMGTIOZHWGJB-MRXNPFEDSA-N	296.794	3.944	50	1	CHGF	
C=C1O[C@@H]2C[C@@]3(C)CCCC(=C)[C@]3(OO)C[C@@H]2C1=C	238748873	LZVHNJJABGEJBR-KLHDSHLOSA-N	262.349	3.840	50	1	CHGF	
C/C(C=O)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=O	59211698	OATKIQKYFYPALV-LIIBWLHSSA-N	256.345	3.892	50	1	CHGF	in-vitro
C=CC[C@H](C)C[C@@H](CC/C=C\C)S(=O)(=O)S	15268130	NIIMHZMPAITCEZ-XEGQIGPUSA-N	262.440	3.573	50	1	CHGF	
CC(=C=CC(C)(C)C=NNC(N)=O)CCC=C(C)C	2356729036	AVWYELAWIMYOIQ-UHFFFAOYSA-N	263.385	3.515	50	1	CHGF	
CCCNC1=NC(C)=CSC(Nc2ccccc2)=C1C#N	1653412	HIXPWLZAXVPZEU-UHFFFAOYSA-N	298.415	3.840	50	1	CHGF	
CC(C)(C)[C@H]1OO[C@@H]2CCC[C@@](c3ccccc3)(OO1)O2	195317087	ZTNIVRAIMLMSFO-YCPHGPKFSA-N	294.347	3.648	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2cc3cn[nH]c3cc2[nH]1	587187826	LOTNLMHOHAOSHD-WUXMJOGZSA-N	285.310	3.503	50	1	CHGF	
N#C/C(=C\c1cc(F)cc(F)c1)c1ccc2c(c1)OCO2	653718345	IIRIQZHNXJTJPA-KGVSQERTSA-N	285.249	3.758	50	1	CHGF	
ClC[C@@H](Cl)c1nc2cc(Cl)c(Cl)nc2[nH]1	587007969	JYKOASDVBJFFLX-SCSAIBSYSA-N	284.961	3.783	50	1	CHGF	
C[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587497611	JICDSSIDYPAZHE-OAHLLOKOSA-N	264.752	3.528	50	1	CHGF	
C[C@]12CC[C@@H]3[C@H](C(C=O)=C4C=CCC[C@]43C)[C@@H]1CC[C@@H]2O	17377726	FFKFXLVAOGMGIV-FYFSBDKLSA-N	286.415	3.655	50	1	CHGF	
ClC[C@@H]1Nc2ccc3cc4ccccc4nc3c2CO1	40766951	STWZPYDKBSUFMX-OAHLLOKOSA-N	284.746	3.895	50	1	CHGF	
CCCC[C@]12CC[C@H]3[C@H](C)CC[C@@H]4CCO[C@H](O1)[C@@]34OO2	169338196	LKUPRIMUUDDING-JHMPBIJASA-N	296.407	3.793	50	1	CHGF	
CC(C)(C)[C@@H]1OO[C@@H]2CCC[C@@](c3ccccc3)(OO1)O2	195317078	ZTNIVRAIMLMSFO-FMKPAKJESA-N	294.347	3.648	50	1	CHGF	
CC[C@H](Br)C(=O)c1coc2cc(C#N)ccc12	587279270	QGNXCOQANYNSHI-NSHDSACASA-N	292.132	3.661	50	1	CHGF	
C[C@H](Br)CCCCCCCC(=O)O	8239583	NALSZVIUTARYSI-VIFPVBQESA-N	251.164	3.585	50	1	CHGF	
Cc1cccc(C)c1NC(=O)N/N=C/c1cccs1	149714954	FRVFBQILKHSHBP-OQLLNIDSSA-N	273.361	3.521	50	1	CHGF	
C1CCC([C@@H]2OO[C@H](C3CCCCC3)[C@@H]3O[C@H]23)CC1	38158597	PMYXVFROUJZZCT-SYMSYNOKSA-N	266.381	3.613	50	1	CHGF	
CCC(C)(C)N/C(=C\C#N)Nc1cc(Cl)cc(C#N)c1	40454732	GJMKELSXPBHBLN-RZNTYIFUSA-N	288.782	3.767	50	1	CHGF	
Cc1c(Cl)ccc2nc(/C=C/CBr)[nH]c12	586973671	MRPSSQJTMYHXNZ-NSCUHMNNSA-N	285.572	3.933	50	1	CHGF	
N#C/C(=C\c1ccc(Cl)cc1)n1nc2ccccc2n1	6584412	UKMRGZRELANFQF-UKTHLTGXSA-N	280.718	3.606	50	1	CHGF	
CO[C@@H]1O[C@]2(c3ccccc3)CC[C@H]3CCCC[C@]31OO2	100994285	GIMGMFKRENMUJG-MXASKKJJSA-N	290.359	3.513	50	1	CHGF	
CC(C)(C)[C@@H]1OO[C@@H]2CCC[C@](c3ccccc3)(OO1)O2	43860462	ZTNIVRAIMLMSFO-IIAWOOMASA-N	294.347	3.648	50	1	CHGF	
O=[N+]([O-])c1cccc2[nH]c(CCl)c(CCCl)c12	587644444	DCJDSXLSMWAVMK-UHFFFAOYSA-N	273.119	3.596	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(CC(C)C)O2	587372097	JKOCEUXNDRTWBK-OAHLLOKOSA-N	281.783	3.566	50	1	CHGF	
CCC/C=C/[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1	44360067	RQEKRXRNGTYPJC-HNMZYKETSA-N	284.396	3.801	50	1	CHGF	
C=C(C)[C@@H]1OOC2(O[C@H]1C1CC1)C1CC3CC(C1)CC2C3	43990222	UEFMKWDIEMPJBW-WVLBRAFFSA-N	290.403	3.841	50	1	CHGF	
S=C=Nc1ccc2oc(-c3ccncc3)nc2c1	28020328	IVUJJRMKWXOJKU-UHFFFAOYSA-N	253.286	3.624	50	1	CHGF	
N#C/C(=C/c1ccc(Cl)cc1)NC(=O)c1ccccc1	13116678	AHSNLKHGVOXYOY-GDNBJRDFSA-N	282.730	3.634	50	3	CHGF	aggregator
C/C(C=O)=C\CC/C(C)=C/Cc1cc(O)ccc1O	13311069	SMWFREPIBWIJGX-YKNDAMCPSA-N	260.333	3.512	50	1	CHGF	
C#C/C=C/C[C@@H]1O[C@H](/C=C/C)CC=CC[C@@H]1Cl	5463116	RYCMNZMJYZRUAM-FDOKFEJXSA-N	250.769	3.853	50	1	CHGF	
Cc1cnc(Cl)c2[nH]c(/C(C#N)=C/c3ccccc3)nc12	587189215	ZTORYQVLYAGJER-KPKJPENVSA-N	294.745	3.984	50	1	CHGF	
OCCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	586894410	DGBCTVFRDIKGRP-UHFFFAOYSA-N	288.241	3.755	50	1	CHGF	
CC(C)=C(c1ccccc1)N(C(=O)CCl)C(C)C	103188246	NMQAOOCJMWYASE-UHFFFAOYSA-N	265.784	3.913	50	1	CHGF	
Cc1cc2c(cc1F)[C@@]1(CCC[C@H](Cl)C1)NCC2	962092165	MRWJSKBRZPVARI-WFASDCNBSA-N	267.775	3.657	50	1	CHGF	
C=CCc1ccc(Oc2cc(/C=C\C=O)cc(O)c2O)cc1	14615964	KGHJODCHEIEYBP-HYXAFXHYSA-N	296.322	3.831	50	1	CHGF	
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=O	2356404466	OATKIQKYFYPALV-UHFFFAOYSA-N	256.345	3.892	50	1	CHGF	
CC1=NC(C)=C(C#N)[C@@H](c2ccc3ncccc3c2)[C@@H]1C#N	36023151	NAVMKDJNMRLESN-QAPCUYQASA-N	286.338	3.730	50	1	CHGF	
Clc1ccc2nc(NCCBr)sc2c1	98083451	CQOODGHBYILGGN-UHFFFAOYSA-N	291.601	3.757	50	1	CHGF	
COC(=O)c1ccccc1SSc1nc(C)co1	1857751699	CURJTDURKSDFBX-UHFFFAOYSA-N	281.358	3.569	50	1	CHGF	
CC(C)(F)[C@H](Br)c1nc2ccccc2[nH]1	587087024	LCXRSVILVTZMDE-SECBINFHSA-N	271.133	3.747	50	1	CHGF	
CCc1ccc2nc(/C=C\CBr)[nH]c2c1	586972794	BVOIQUQILWJPNB-ARJAWSKDSA-N	265.154	3.533	50	1	CHGF	
C=C1CC[C@@H](Br)C(C)(C)[C@H]1C=CC(C)=O	2356669036	LEMBBCFARBQZEU-NWDGAFQWSA-N	271.198	3.888	50	1	CHGF	
O=C(N/N=C/c1cccc(Cl)c1)c1cc2ccccc2[nH]1	1857620330	DEQKOZKFPJQQCC-VCHYOVAHSA-N	297.745	3.585	50	1	CHGF	
COC(=O)n1cccc1/C=C(\C#N)c1ccc(Cl)cc1	40602320	RDMRWUFWUDAIQQ-FMIVXFBMSA-N	286.718	3.820	50	1	CHGF	
CC1=CC(=NNC(N)=O)C[C@H](C)[C@@]12CCC(=C(C)C)C2	2356565831	NCDZWAGHXQEPDB-BLLLJJGKSA-N	275.396	3.504	50	1	CHGF	
C[C@H](Cl)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587499257	SCTRLEGSDVWBOU-QFYYESIMSA-N	278.779	3.917	50	1	CHGF	
CC(=O)Oc1c(CCl)[nH]c2c(C)cc(Cl)cc12	587623835	RFYSDDLNTDUGJS-UHFFFAOYSA-N	272.131	3.794	50	1	CHGF	
Fc1ccc(CC2CCC3(CC2)OOCCCOO3)cc1	43606269	JSEKANHBKOWDOI-UHFFFAOYSA-N	296.338	3.555	50	1	CHGF	
CC1=CC[C@@H]([C@@](C)(O)C/C=C/C(C)(C)OO)CC1	85851302	CMAYNQJQXIVKKO-WSGRELSZSA-N	254.370	3.698	50	1	CHGF	
CC1=C(C#N)[C@@H](c2cccnc2)C2=C(O)c3ccccc3C2=N1	101586550	GFCBLSAWLKMKSK-MRXNPFEDSA-N	299.333	3.748	50	1	CHGF	
CCCCC[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1	653821163	XUDOSISTALLBOA-KCQAQPDRSA-N	272.385	3.937	50	1	CHGF	
CC1=CC(=NNC(N)=O)C[C@H](C)[C@]12CCC(=C(C)C)C2	2356565832	NCDZWAGHXQEPDB-LRDDRELGSA-N	275.396	3.504	50	1	CHGF	
Cc1ccc([C@]2(C)C[C@@H](O)[C@H](Br)C2(C)C)cc1	2356796941	NQFHUQWYFCXZHJ-IPYPFGDCSA-N	297.236	3.807	50	1	CHGF	
O=C/C=C/c1ccccc1OCc1cccc(F)c1	40764026	AKGWSOCPFRDCFF-QPJJXVBHSA-N	256.276	3.617	50	1	CHGF	
C/C(C=O)=C\CC/C(C)=C/C=C/C(=O)NCc1ccccc1	40900301	DKLBFWAYUSFHMU-LTKARIHFSA-N	297.398	3.731	50	1	CHGF	
Cc1ccc2nc(NCCCBr)sc2c1	98085243	GFFUCWIZOMWJLZ-UHFFFAOYSA-N	285.210	3.802	50	1	CHGF	
COc1cc2c(cc1C=C(C#N)c1cccc(C)c1)OCO2	1857590166	BZAVYDWEOWEXJC-UHFFFAOYSA-N	293.322	3.797	50	1	CHGF	
C=C(CC(=O)c1coc2ccc(Cl)cc12)C(=O)Cl	587277025	ZPIPQCIIUFIPNO-UHFFFAOYSA-N	283.110	3.981	50	1	CHGF	
C/C(=N/NC(N)=O)c1ccc(Sc2ccc(C)cc2)cc1	27314178	OEEPSPCQDMBDDU-PDGQHHTCSA-N	299.399	3.539	50	1	CHGF	
CC[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587497769	KUPRXCAYZPGFGC-MRXNPFEDSA-N	278.779	3.918	50	1	CHGF	
CC1=C2[C@H]3[C@@H](C[C@@H](C)[C@]2(O)[C@@H](Br)C1)[C@@H]3C(C)C	166471504	LRULYWUDVRTEBV-JVOIICGBSA-N	299.252	3.759	50	1	CHGF	
C[C@H](Br)c1nc2cccc(Cl)c2[nH]1	587009022	RWLVLAKIULDSPE-YFKPBYRVSA-N	259.534	3.672	50	1	CHGF	
CC[C@]1(CCl)c2ccc(F)cc2C[C@@H]2CCCN21	963101602	DROBWPJVYAIPLE-ZFWWWQNUSA-N	267.775	3.690	50	1	CHGF	
COc1ccc(Oc2cccc(C=C(C#N)C#N)c2)cc1	1857617945	TXXCNVARZBXJDB-UHFFFAOYSA-N	276.295	3.918	50	1	CHGF	
C=C(C)[C@H](CCC(C)=CCc1cc(C=O)ccc1O)OO	2356497313	KHKQLELQCHPMMI-KRWDZBQOSA-N	290.359	3.908	50	1	CHGF	
COc1cccc(/C(=C\C#N)c2cc(OC)cc(OC)c2)c1	38817743	IWKUKVMCOXGYJC-CNHKJKLMSA-N	295.338	3.668	50	1	CHGF	
C[C@@H](Br)c1cc2c3c(cccc3n1)CC2	587207537	GIFZHMXIEBMGHT-MRVPVSSYSA-N	262.150	3.789	50	1	CHGF	
Cc1cc(F)c2[nH]c(CCCCBr)nc2c1	586972395	PGQAKCJJUXSKFI-UHFFFAOYSA-N	285.160	3.728	50	1	CHGF	
C=CCc1cccc2nc([C@@H](Cl)CCl)[nH]c12	587009224	YHAOFARWEYGXLP-VIFPVBQESA-N	255.148	3.810	50	1	CHGF	
CC(C)CN(Cc1ccccc1)C(=O)/C=C/[C@@H](C)Cl	103277805	ZSEVKTKCYMMVSO-ATWMFIQVSA-N	279.811	3.855	50	1	CHGF	
C#CC=CC[C@@H]1O[C@H](CC)C=CC=CC[C@@H]1Cl	2356766264	SMJVVUACAPVPDN-ILXRZTDVSA-N	250.769	3.853	50	1	CHGF	
CC(C)C[C@]12CC[C@H]3[C@H](C)CC[C@H]4CCO[C@@H](O1)[C@@]43OO2	195320164	QHBLGESMTKZKPT-UTQGOSHXSA-N	296.407	3.649	50	1	CHGF	
C=C1[C@@H](C)C[C@H]2C[C@]1(C)CCC1=C[C@H](OO)O[C@]12OC	85646707	VZINIQPADMOWHP-CUXOXCPVSA-N	280.364	3.504	50	1	CHGF	
CCCC=C[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)OC)OO1	2356657029	RQEKRXRNGTYPJC-IJEWVQPXSA-N	284.396	3.801	50	1	CHGF	
ClC[C@@H](Cl)c1nc2cc(Cl)nc(Cl)c2[nH]1	587007148	BKAAQMOADOTGJM-GSVOUGTGSA-N	284.961	3.783	50	1	CHGF	
CCCCO[C@@H]1Sc2ccccc2[C@H](O)[C@@H]1Cl	169303276	RFAZUNBQCNNIIB-RWMBFGLXSA-N	272.797	3.576	50	1	CHGF	
CCOP(=O)(OCC)[C@H](Cc1ccccc1)N=C=S	72106438	UNNFFDUEQWAURW-CYBMUJFWSA-N	299.332	3.924	50	1	CHGF	
C[C@@H](C/C=C/C(C)(C)OO)[C@@H]1C=C[C@@](C)(O)CC1	238730868	SSKGZUZWALCFSO-MFXNMXQISA-N	254.370	3.554	50	1	CHGF	
CC(C)=CCC[C@H](C)C/C=N/NC(=O)c1ccccn1	7893221	VEOCVPGPUGARIO-QCUKBLKESA-N	273.380	3.570	50	1	CHGF	
c1ccc(P(OCc2ccccn2)c2ccccc2)cc1	103589192	HRPZEWYCGQSHEC-UHFFFAOYSA-N	293.306	3.646	50	1	CHGF	in-vivo
Cc1ccc(/C=C(/C#N)c2nc3c(Cl)cncc3[nH]2)cc1	587188497	UKODYUWVLBDIAI-SDQBBNPISA-N	294.745	3.984	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1cccc(N=C=O)c1	587905112	LJOJJGIYLFYAJY-UHFFFAOYSA-N	283.714	3.716	50	1	CHGF	
C[C@@H](Br)CCCCCCCC(=O)O	8243663	NALSZVIUTARYSI-SECBINFHSA-N	251.164	3.585	50	1	CHGF	
C#C/C=C\C[C@@H](Cl)[C@H](O)C/C=C\C/C=C\CC	13386420	XZSYLSQFUHFUBD-DJUMBGJCSA-N	252.785	3.837	50	1	CHGF	
O=C(CCCCc1ccccc1)Oc1ccc([N+](=O)[O-])cc1	169336564	ZYOACALDCIBHLM-UHFFFAOYSA-N	299.326	3.913	50	1	CHGF	
CC(C)(C)[C@@H](Cl)C(=O)NCCc1csc(Cl)c1	103272426	WKPSULLQZMSICX-JTQLQIEISA-N	294.247	3.714	50	1	CHGF	
CC(C)(F)[C@@H](Br)c1nc2ccc(C#N)cc2[nH]1	587087582	RUTBPUQIIUCXPS-JTQLQIEISA-N	296.143	3.619	50	1	CHGF	
Cc1ccc([C@]2(C)C[C@@H](O)[C@@H](Br)C2(C)C)cc1	2356796942	NQFHUQWYFCXZHJ-NFAWXSAZSA-N	297.236	3.807	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2cccc(F)c2[nH]1	587187206	DVSWAESUDUGFGQ-FMIVXFBMSA-N	263.275	3.766	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2c(F)cnc(Cl)c2[nH]1	587187237	FEADWGFICQVOTM-UXBLZVDNSA-N	298.708	3.815	50	1	CHGF	
C=C1CC[C@H](C(C)C)C=C[C@@](C)(O)CC[C@@H]1OO	2356656525	IYQPDCHHTWJQQK-SOUVJXGZSA-N	254.370	3.554	50	1	CHGF	
C[C@@H](c1ccc2ccccc2c1)C1C2(C)OOC1(C)OO2	95554948	OJFHZEHTUKHBOR-YXRNBMDISA-N	286.327	3.916	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3cccc(C#N)c3[nH]2)cc1	587187303	DKSUGMQRTWYRCR-DHDCSXOGSA-N	284.322	3.807	50	1	CHGF	
CC[C@@H](C)[C@@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587371871	HKZGSWKQXAJBMH-BMIGLBTASA-N	281.783	3.566	50	1	CHGF	
CCCC[C@@]12CC[C@H]3[C@H](C)CC[C@@H]4CCO[C@H](O1)[C@]34OO2	100858606	LKUPRIMUUDDING-XJTKPRQNSA-N	296.407	3.793	50	1	CHGF	
C[C@@H]1CCS/C(=C(/C#N)n2cnc3ccccc32)S1	33488183	WTYSAPWIKGFUQB-WBNXYMAISA-N	287.413	3.945	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(C1CC1)CC2=O	587459233	HCWTUBKSFVMQMF-INIZCTEOSA-N	294.778	3.698	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@@](CC)(CCl)CC2=O	587459196	NBQAGGXTIHWFKB-OAHLLOKOSA-N	282.767	3.698	50	1	CHGF	
C[C@H]1CCCC2=CC(=O)C(C(C)(C)OO)=C[C@@]21C	85847956	ZNFUKMGHJDXGCN-ZUZCIYMTSA-N	250.338	3.516	50	1	CHGF	
CCCN(C(=O)CCl)C(=C(C)C)c1ccccc1	103188244	GBUMNTGIBZPTQX-UHFFFAOYSA-N	265.784	3.915	50	1	CHGF	
Cc1cc(C)c2[nH]c(/C=C\CBr)nc2c1	586974252	UCTJAWDWKYBSPF-ARJAWSKDSA-N	265.154	3.588	50	1	CHGF	
Cc1cccc2nc(CCCCBr)[nH]c12	586972002	BTPGKKGMSUROFT-UHFFFAOYSA-N	267.170	3.589	50	1	CHGF	
CC(C)(C)[C@H]1OO[C@@H]2CCC[C@](c3ccccc3)(OO1)O2	43860464	ZTNIVRAIMLMSFO-IJEWVQPXSA-N	294.347	3.648	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](CCCCCCl)O2	587377671	XMTOWVJDTCYIHZ-LLVKDONJSA-N	281.783	3.710	50	1	CHGF	
CC(=O)OC/C=C(/C=O)CC[C@@H]1C(C)=CCCC1(C)C	14511497	FBYATBNUYFTTBA-HTRKUNOGSA-N	278.392	3.838	50	1	CHGF	
C=C1C(c2ccccc2)=C(C#N)C(=O)N1C1CCCCC1	35994681	IUCHPXHIZGDFMQ-UHFFFAOYSA-N	278.355	3.652	50	1	CHGF	
Clc1ccc(C2OOC3(CCCCC3)OO2)cc1	49952313	GPLNHUUTKHWZKG-UHFFFAOYSA-N	270.712	3.909	50	1	CHGF	
CCC(C)=C(c1ccccc1)N(CCOC)C(=O)CCl	1857742506	JJOIMUPMHMKXLJ-UHFFFAOYSA-N	295.810	3.541	50	1	CHGF	
CC(C)(C)c1cccc2nc(CBr)[nH]c12	586972676	ZFNUWVAGAULKJU-UHFFFAOYSA-N	267.170	3.755	50	1	CHGF	
CC[C@@]1(CCl)c2ccc(F)cc2C[C@H]2CCCN21	963101600	DROBWPJVYAIPLE-UKRRQHHQSA-N	267.775	3.690	50	1	CHGF	
COc1ccc(C(=CC#N)c2cc(OC)cc(OC)c2)cc1	1857623303	WZMJTBUARIVJMI-UHFFFAOYSA-N	295.338	3.668	50	1	CHGF	
Cc1cc(Cl)cc2nc([C@H](C)Br)[nH]c12	587007615	BHGDLFGRHAKYEV-LURJTMIESA-N	273.561	3.981	50	1	CHGF	
Cc1c([C@@H](C)Br)[nH]c2cccc([N+](=O)[O-])c12	587643929	KSKKRJUCGRKQKY-SSDOTTSWSA-N	283.125	3.840	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2cc(Cl)cnc2[nH]1	587187273	FRISDBRCPPIBFK-WDZFZDKYSA-N	280.718	3.675	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@](C)([C@@H](C)Cl)CC2=O	587459222	NINJBLAHCXUXIB-PSLIRLAXSA-N	282.767	3.696	50	1	CHGF	
CC(C)c1c(CCl)[nH]c2cc([N+](=O)[O-])ccc12	587644510	YJVMTIILJXIBRY-UHFFFAOYSA-N	252.701	3.938	50	1	CHGF	
C#CC=CC[C@@H](O)[C@H](Cl)CC=CCC=CCC	2356486229	KGHXRSHHDUOLQI-HUUCEWRRSA-N	252.785	3.837	50	1	CHGF	
CC(C)(C)[C@@H]1OO[C@H]2CCC[C@](c3ccccc3)(OO1)O2	43860466	ZTNIVRAIMLMSFO-SQWLQELKSA-N	294.347	3.648	50	1	CHGF	
ClC[C@@H](Cl)c1nc2cnc3ccccc3c2[nH]1	587007818	HQHZPGUHXMELIF-MRVPVSSYSA-N	266.131	3.630	50	1	CHGF	
Cc1ccc(C2OOC(c3ccccc3C)OO2)cc1	42964547	WYHKMUUDYHJGLK-UHFFFAOYSA-N	272.300	3.911	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(C1CCCC1)O2	587373886	UGLXZBYKQGGXKF-INIZCTEOSA-N	293.794	3.710	50	1	CHGF	
O=C(N/N=C\C(Cl)=C/c1ccccc1)c1cccs1	33285641	ZYAXDDUXUKIJMB-QLBXNTAJSA-N	290.775	3.744	50	1	CHGF	
C#CC=CC[C@@H](Cl)[C@@H](O)CC=CCC=CCC	2356521442	XZSYLSQFUHFUBD-CABCVRRESA-N	252.785	3.837	50	1	CHGF	
Cc1nc2cccc3c2c(c1CCBr)CC3	587207469	FIZWEFNANAUZAD-UHFFFAOYSA-N	276.177	3.579	50	1	CHGF	
CCOC(=O)CCC[C@@H](Br)c1ccccc1	28567275	IVHZVULPZJUUJC-GFCCVEGCSA-N	285.181	3.856	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3c(C)cncc3[nH]2)cc1	587187849	LMRYNGCMDOVDOJ-AUWJEWJLSA-N	274.327	3.639	50	1	CHGF	
CC(C)(C)c1ccc2nc(/C=C/CBr)[nH]c2n1	586974791	ZWEQWNZUZIHAGF-SNAWJCMRSA-N	294.196	3.664	50	1	CHGF	
C=C(C#Cc1cc(Cl)ccc1OC)CBr	587898989	WDIXTSFNWVEAOP-UHFFFAOYSA-N	285.568	3.651	50	1	CHGF	
C=CCc1cc(-c2cc(/C=C/C=O)ccc2O)ccc1O	28971202	INTLXODHWXUPBA-HWKANZROSA-N	280.323	3.705	50	1	CHGF	biogenic,in-vitro
CCO[C@H]1C(C#N)=C(N)Oc2ccc(-c3ccccc3)cc21	72142813	ULIZTGPRQCUKCZ-QGZVFWFLSA-N	292.338	3.517	50	1	CHGF	
C[C@]1(CCl)CCc2c1nc1cccc3c1c2CC3	587209263	MDTBPPZWEOEDAL-MRXNPFEDSA-N	257.764	3.776	50	1	CHGF	
CCC(CC)[C@@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587374353	XGFJQNSQJKZKLS-INIZCTEOSA-N	295.810	3.956	50	1	CHGF	
C=CCc1ccc(O)c(-c2cc(C=CC=O)ccc2O)c1	2356741015	CWLSQIXOLLQBDC-UHFFFAOYSA-N	280.323	3.705	50	1	CHGF	
C=C(c1ccc(Cl)cc1)[C@H]1CCOC(C)(C)OO1	44138256	UQOARERZRZSIRH-CYBMUJFWSA-N	268.740	3.826	50	1	CHGF	
C[C@@]12CCC=CC1=C(C=O)[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O	169355068	FFKFXLVAOGMGIV-UESMBRTFSA-N	286.415	3.655	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Cl)o1	587912685	VPZAGEUCZRIGRD-UHFFFAOYSA-N	295.121	3.720	50	1	CHGF	
CCc1[nH]c2cc([N+](=O)[O-])ccc2c1CCBr	587644175	OWIHZLDHDNXCHQ-UHFFFAOYSA-N	297.152	3.576	50	1	CHGF	
COc1cccc2nc(/C(C#N)=C\c3ccc(C)cc3)[nH]c12	587187058	BJIVISQPYHCYJS-UVTDQMKNSA-N	289.338	3.944	50	1	CHGF	
CCCCOc1ccc(C(=O)C(Cl)Cl)cc1	1857653103	QCWXYQGEUZCHLT-UHFFFAOYSA-N	261.148	3.852	50	1	CHGF	
CC(C=O)=CC=C[C@]1(C)C=Cc2cc(O)cc(C)c2O1	2356381510	PNWHHDRBDNXHRK-QGZVFWFLSA-N	270.328	3.566	50	1	CHGF	
Cc1ccc(COc2ccccc2/C=C/C=O)cc1	29480330	KRSQFJJMPFPWRQ-GQCTYLIASA-N	252.313	3.786	50	1	CHGF	
C=C[C@H](CO)C[C@H]1C(=C)CC[C@@H](Br)C1(C)C	2356470296	VQSHKSXULJHOSN-RWMBFGLXSA-N	287.241	3.927	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3ccnc(C)c3[nH]2)cc1	587188378	QWHSQDMDXROUGP-NTEUORMPSA-N	274.327	3.639	50	1	CHGF	
C#CC=CC[C@H](O)[C@@H](Cl)CC=CCC=CCC	2356486228	KGHXRSHHDUOLQI-GJZGRUSLSA-N	252.785	3.837	50	1	CHGF	
O=[S@@](CCCCCCN=C=S)Cc1ccccc1	96922911	DAXKOYFFFPBDRM-GOSISDBHSA-N	281.446	3.599	50	1	CHGF	
CC(OCC(=O)c1ccccc1)=C(C#N)c1ccccc1	2356320424	GVHJURHYKMZCJP-UHFFFAOYSA-N	277.323	3.841	50	1	CHGF	
O=C(CCl)NC(=O)Nc1ccc(C2CCCCC2)cc1	40403321	HHPLWEQOPWUTOH-UHFFFAOYSA-N	294.782	3.621	50	1	CHGF	
Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(F)cc1	149715912	VTPHTUYGQYTPBY-VCHYOVAHSA-N	285.322	3.598	50	1	CHGF	
Fc1cc2[nH]c(CBr)nc2cc1C(F)(F)F	586972119	HBBBYSQIMFTGDU-UHFFFAOYSA-N	297.049	3.616	50	1	CHGF	
C=CCN(C(=O)CCl)C(=C(C)C)c1ccccc1	103198443	QZRPAHNVOWPJIW-UHFFFAOYSA-N	263.768	3.691	50	1	CHGF	
Cc1ccc(C2OOC(c3ccccc3)OO2)cc1	42922913	SRQMLYORHLABQH-UHFFFAOYSA-N	258.273	3.602	50	1	CHGF	
C=CCSSC=CC[S@@](=O)C(C)(C)C	1857623299	BBRBBRJSLGXBFW-CQSZACIVSA-N	250.454	3.615	50	1	CHGF	
COc1cc(OC)cc(/C(C#N)=C/c2cccs2)c1	1772646712	ZIOLTGXPTBOLRZ-XYOKQWHBSA-N	271.341	3.829	50	1	CHGF	
CCCC=C[C@]1(CC)C[C@@H](CC)[C@@H](CC(=O)O)OO1	2356387287	NPPFTXZITDOXDC-UMVBOHGHSA-N	270.369	3.713	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2cc3cn[nH]c3cc2[nH]1	587187822	LOTNLMHOHAOSHD-SDQBBNPISA-N	285.310	3.503	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(Cl)ncc3[nH]2)cc1	587187354	FJKXPCOHFUKSQQ-SDQBBNPISA-N	294.745	3.984	50	1	CHGF	
Cc1ccc(C)c2[nH]c(CCCCBr)nc12	586972387	OXQYBUGSUVNWAB-UHFFFAOYSA-N	281.197	3.897	50	1	CHGF	
Clc1cccc(C2OOC3(CCCCC3)OO2)c1	44138235	ARKGVWSCJZZPOQ-UHFFFAOYSA-N	270.712	3.909	50	1	CHGF	
C[C@]12N[C@H](Cc3cc(N=C=S)ccc31)c1ccccc12	26567521	SAPCJZOHSAJPDX-SJORKVTESA-N	278.380	3.885	50	1	CHGF	
CC=CCC[C@H](C[C@H](C)CCC)S[SH](=O)=O	2356841196	NFOAPUAMTINMMO-VXGBXAGGSA-N	264.456	3.797	50	1	CHGF	
Clc1ccc(C2OOC3(CCCC3)OO2)cc1	43620337	XUYTWIXUXIRQMC-UHFFFAOYSA-N	256.685	3.519	50	1	CHGF	
O=[N+]([O-])c1cccc2[nH]c(CCl)c(CCl)c12	587644902	QPDDOFRVELKCTH-UHFFFAOYSA-N	259.092	3.554	50	1	CHGF	
Cc1c([C@@H](C)Br)[nH]c2cc([N+](=O)[O-])ccc12	587644515	YOLJGPVIWWCUHH-SSDOTTSWSA-N	283.125	3.840	50	1	CHGF	
COc1ccc(/C=C(\C#N)c2cc(OC)cc(OC)c2)cc1	653787707	AAJJOGGRQSPNJN-OVCLIPMQSA-N	295.338	3.777	50	1	CHGF	
O=[S@]1Nc2c(Cl)cc(Cl)c(Cl)c2S1	5722961	JKKJZIMNUPVVMA-ZDUSSCGKSA-N	274.581	3.743	50	1	CHGF	
CC[C@@H](CCl)NC(=O)Nc1ccc(C(C)C)cc1	27556390	VLNQNBZVVXBURJ-LBPRGKRZSA-N	268.788	3.949	50	1	CHGF	
S=C=Nc1ccc(-c2nc(-c3ccco3)no2)cc1	28244125	JVHXEMHYRFONHE-UHFFFAOYSA-N	269.285	3.731	50	1	CHGF	
Cc1c(CCCCl)[nH]c2cc([N+](=O)[O-])ccc12	587644423	CCOCWMKGADLDAM-UHFFFAOYSA-N	252.701	3.556	50	1	CHGF	
CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)/N=C1\O[C@@H](CCl)CS1	169686802	WOZMOUDIKWPRNW-PYLRALLRSA-N	287.856	3.928	50	1	CHGF	
C=C[C@]1(CC[C@H](Br)C(C)(C)Cl)CO1	1638728	ZPKOZZALXQPVET-WPRPVWTQSA-N	267.594	3.503	50	1	CHGF	
O=C(N/N=C/c1ccccc1)Nc1cccc2ccccc12	1645203	MVEGRTOEVJPZFT-CPNJWEJPSA-N	289.338	3.995	50	1	CHGF	
Cc1c(Cl)ccc2nc([C@H](C)Br)[nH]c12	587009031	SNFANQAZUPRQMH-LURJTMIESA-N	273.561	3.981	50	1	CHGF	
Cc1c(O)c2c(c(C)c1CCCl)C(=O)C(C)(C)C2	14618152	CTLHVAJHBQEARJ-UHFFFAOYSA-N	266.768	3.555	50	1	CHGF	biogenic,in-vitro
CC(C)c1ccc(NC(=O)N[C@H](C)CCl)cc1	27561321	IZEQTRZUXDFOMV-SNVBAGLBSA-N	254.761	3.559	50	1	CHGF	
C#CC=CC[C@@H]1O[C@H](C=CC)CCC=C[C@H]1Cl	2356567016	CRRLQQYAUGBWOO-KFWWJZLASA-N	250.769	3.853	50	1	CHGF	
Cc1cc2[nH]c(/C(C#N)=C\c3ccccc3)nc2c(C)n1	587187954	MPJXSPTZPMHKFI-ZROIWOOFSA-N	274.327	3.639	50	1	CHGF	
C[C@@]12CCC=CC1=C(C=O)[C@H]1[C@@H]2CC[C@@]2(C)[C@@H](O)CC[C@@H]12	17377728	FFKFXLVAOGMGIV-LOXVXLSQSA-N	286.415	3.655	50	1	CHGF	
c1ccc([C@@H]2OOC3(O2)C2CC4CC(C2)CC3C4)cc1	42920325	YMFWYKSXXCVGMF-NNOTVXIQSA-N	272.344	3.816	50	1	CHGF	
C=C1C=C[C@]2(CC1)C(=C)C[C@H](O)[C@H](Br)C2(C)C	140382909	SMNXRJZEJDBZFT-YDHLFZDLSA-N	297.236	3.990	50	1	CHGF	
O=[N+]([O-])c1cccc2ccc(C(Cl)Cl)nc12	84708569	BTYOLORECGOLTO-UHFFFAOYSA-N	257.076	3.619	50	1	CHGF	
C#CC=CC[C@@H]1O[C@@H](C=CC)CC=CC[C@H]1Cl	2356575561	RYCMNZMJYZRUAM-ZNMIVQPWSA-N	250.769	3.853	50	1	CHGF	
BrC/C=C/c1nc2ccc3ncccc3c2[nH]1	586974400	WDGDEYCYAGMNFA-DAFODLJHSA-N	288.148	3.519	50	1	CHGF	
Oc1ccc(-c2sccc2CCBr)cc1O	40829408	OHYRNCYWZSDKOT-UHFFFAOYSA-N	299.189	3.764	50	1	CHGF	
O=C(CBr)c1coc2ccc(Cl)cc12	587276957	XOIWXULBNVUHQB-UHFFFAOYSA-N	273.513	3.664	50	1	CHGF	
Cc1cc(Cl)cc2nc(/C=C/CBr)[nH]c12	586973770	OHCHLWPDLGJOBE-NSCUHMNNSA-N	285.572	3.933	50	1	CHGF	
BrC/C=C\c1nc2cnc3ccccc3c2[nH]1	586974296	VCOGQARPDRLLFT-UTCJRWHESA-N	288.148	3.519	50	1	CHGF	
Cc1[nH]c2cc(Cl)c(F)cc2c1NC(=O)[C@@H](C)Cl	587627942	CQNBOYQWINQUNJ-RXMQYKEDSA-N	289.137	3.835	50	1	CHGF	
CC1=CC[C@H]([C@@](C)(O)CC=CC(C)(C)OO)CC1	2356583656	CMAYNQJQXIVKKO-ZFWWWQNUSA-N	254.370	3.698	50	1	CHGF	
Fc1c(F)c(F)c2[nH]c([C@@H](Cl)CCl)nc2c1F	587009311	ZTFVUSOQBGXKGS-REOHCLBHSA-N	287.043	3.638	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1ccc(N=C=O)cc1	587906857	WIGBERRWWKNUOR-UHFFFAOYSA-N	283.714	3.716	50	1	CHGF	
S=C=Nc1ccc(-c2noc(-c3ccco3)n2)cc1	28241155	MPDQFXMRVGEXQL-UHFFFAOYSA-N	269.285	3.731	50	1	CHGF	
COC(C)(C)[C@H](Br)c1nc2cccc(C)c2[nH]1	586970776	GPBQIGOPAYVKMF-LLVKDONJSA-N	297.196	3.732	50	1	CHGF	
O=C(CCl)N1c2ccccc2Oc2ccccc21	8407	KHISCTNTKATZDF-UHFFFAOYSA-N	259.692	3.696	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2ccc(F)c(F)c2[nH]1	587187766	KXQALHJPNRWZRQ-FLIBITNWSA-N	281.265	3.905	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1ccc(CCl)nc1	587907593	CERGZHVCNLZYPK-UHFFFAOYSA-N	292.165	3.882	50	1	CHGF	
C=C1C(C(C)C)=C(C#N)C(=O)N1c1c(C)cc(C)cc1C	64409767	ZLEYANZPUAETSQ-UHFFFAOYSA-N	280.371	3.948	50	1	CHGF	
C=C(C)[C@H](CC/C(C)=C/Cc1cc(C=O)ccc1O)OO	238731594	KHKQLELQCHPMMI-UEIWYUPXSA-N	290.359	3.908	50	1	CHGF	
N#Cc1ccc2c(C(=O)CCCBr)coc2c1	587278752	KIXFWUKNQGOCGJ-UHFFFAOYSA-N	292.132	3.662	50	1	CHGF	
C=CCc1cc(-c2cc(C=CC=O)ccc2O)ccc1O	2356412138	INTLXODHWXUPBA-UHFFFAOYSA-N	280.323	3.705	50	1	CHGF	
C[C@H](CC=CC(C)(C)OO)[C@@H]1C=C[C@@](C)(O)CC1	2356551165	SSKGZUZWALCFSO-UMVBOHGHSA-N	254.370	3.554	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(C(C)C)CC2=O	587457881	CVIMGTIOZHWGJB-INIZCTEOSA-N	296.794	3.944	50	1	CHGF	
C/C=C(\c1ccccc1)N(CCCC)C(=O)CCl	103186930	ASSXXJCAIWYUCV-LNKIKWGQSA-N	265.784	3.915	50	1	CHGF	
Cc1cccc(C2OOC(c3cccc(C)c3)OO2)c1	43617309	OUIHKXSNMXDKLA-UHFFFAOYSA-N	272.300	3.911	50	1	CHGF	
COc1cc(OC)cc(/C(=C\C#N)c2ccccc2)c1	84544586	HRMGISQWMNGLOS-IUXPMGMMSA-N	265.312	3.659	50	1	CHGF	
CC[C@@H](C)[C@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587371874	HKZGSWKQXAJBMH-MEBBXXQBSA-N	281.783	3.566	50	1	CHGF	
C=CCc1c(CBr)[nH]c2cccc(F)c12	587632975	UDBVMQJUAUEMHU-UHFFFAOYSA-N	268.129	3.930	50	1	CHGF	
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccccc1Cl	13822333	JVRJGQNWQLITMA-YRNVUSSQSA-N	299.713	3.541	50	1	CHGF	
ClC1=C[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl	62238344	MQYAVRUCONBHOR-DWHNIHCWSA-N	254.371	3.552	50	1	CHGF	in-vitro
CC(=O)OC=C1C(C=O)=CC[C@@H]2C(C)(C)CCC[C@]12C	2356592753	JNNJDAJBKDFPKW-NVXWUHKLSA-N	276.376	3.795	50	1	CHGF	
C=CC[C@]1(CCl)Oc2ccccc2C=C1C(=O)OCC	2356861544	UKGKTSBLTCVCGA-MRXNPFEDSA-N	292.762	3.579	50	1	CHGF	
CCCC[C@@H](OC)c1cccc(NC(=O)CCl)c1	53314267	COCPIADKVONYJR-CYBMUJFWSA-N	269.772	3.742	50	1	CHGF	
Cc1ccc(/C=N/NC(=O)c2coc3ccccc23)cc1	73310860	PTCHEKCFJWBHON-VCHYOVAHSA-N	278.311	3.505	50	1	CHGF	
C=C1CC[C@H](C(C)C)C=C[C@](C)(O)CC[C@H]1OO	2356656526	IYQPDCHHTWJQQK-ZNMIVQPWSA-N	254.370	3.554	50	1	CHGF	
O=C=NSCCOc1ccc(Oc2ccccc2)cc1	27312295	LSGSHQLIMMZDLP-UHFFFAOYSA-N	287.340	3.842	50	1	CHGF	
CC[C@@H](Br)C(=O)c1coc2cc(C#N)ccc12	587279269	QGNXCOQANYNSHI-LLVKDONJSA-N	292.132	3.661	50	1	CHGF	
C=C[C@](C)(Cl)[C@H](Cl)C=CC(C=O)=CCl	2356593042	VUMGFDOJOXNAHX-ZJUUUORDSA-N	253.556	3.655	50	1	CHGF	
C=C(C)[C@H]1OOC2(O[C@H]1C1CC1)C1CC3CC(C1)CC2C3	43990217	UEFMKWDIEMPJBW-DUUKUJHXSA-N	290.403	3.841	50	1	CHGF	
Cc1ccc(C)c2[nH]c(/C=C\CBr)nc12	586974521	XIGGPKVTZBPNCO-ARJAWSKDSA-N	265.154	3.588	50	1	CHGF	
O=[N+]([O-])c1ccc2c(CCl)c(CCCl)[nH]c2c1	587644698	KUYOMORQJDLLEF-UHFFFAOYSA-N	273.119	3.596	50	1	CHGF	
COc1ccc(C(C#N)=Cc2ccc(NC(C)=O)cc2)cc1	1857623180	SCJOTXFZTGVSLS-UHFFFAOYSA-N	292.338	3.718	50	1	CHGF	
C[C@H]1C[C@@H]2OC(=O)C[C@@H]2C[C@@H]1O[Si](C)(C)C(C)(C)C	195760616	UGFZWYXEABYLGG-CYDGBPFRSA-N	284.472	3.738	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2ccc(Cl)nc2[nH]1	587188836	WCCDCYAMKABZTN-DHZHZOJOSA-N	280.718	3.675	50	1	CHGF	
CC/C(C)=C(/c1ccccc1)N(CCOC)C(=O)CCl	103198628	JJOIMUPMHMKXLJ-SSZFMOIBSA-N	295.810	3.541	50	1	CHGF	
CC[C@@H](Br)C(=O)c1coc2ccccc12	587280412	DDDNWTHOBQXBOA-SNVBAGLBSA-N	267.122	3.789	50	1	CHGF	
C1CCC([C@H]2OO[C@H](C3CCCCC3)OO2)CC1	299804886	NOHONBKEQNAESS-HDJSIYSDSA-N	256.342	3.709	50	1	CHGF	
C=C1C(C)=C(C#N)C(=O)N1c1c(C)cccc1C(C)(C)C	64491950	LYQMJWLAXQCVJV-UHFFFAOYSA-N	280.371	3.993	50	1	CHGF	
COc1ccc2c(/C(C#N)=C/c3cccnc3)c[nH]c2c1	145033018	CQUMKBITGRWZRV-NTUHNPAUSA-N	275.311	3.636	50	1	CHGF	
CC(C=O)=CCC[C@]1(C)C=Cc2cc(O)cc(C)c2O1	2356437211	LMNMVIRBYRZPAM-QGZVFWFLSA-N	272.344	3.790	50	1	CHGF	
O=C1c2ccccc2-c2cc(CCl)nc3ccc(O)c1c23	586985950	NACKWXYKHCBWQP-UHFFFAOYSA-N	295.725	3.891	50	1	CHGF	
CC/C=C/[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OCC)OO1	85775839	HZBLNAHIQCGRAY-HNMZYKETSA-N	284.396	3.801	50	1	CHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(C=O)=C2O	84796197	UQDNZQNADKRMEN-VXNCWWDNSA-N	298.382	3.869	50	1	CHGF	
N#CC(=Cc1ccc(O)cc1)C(C#N)=Cc1ccc(O)cc1	2356536537	OKFZCZSKKKVBDG-UHFFFAOYSA-N	288.306	3.612	50	1	CHGF	
CC(C)(C)c1ccc2nc([C@@H](Cl)CCl)[nH]c2n1	587008141	KTIXBQKABHIGBC-ZETCQYMHSA-N	272.179	3.774	50	1	CHGF	
CCO[C@@H]1C(C#N)=C(N)Oc2ccc(-c3ccccc3)cc21	72142814	ULIZTGPRQCUKCZ-KRWDZBQOSA-N	292.338	3.517	50	1	CHGF	
COc1ccc2nc(/C(C#N)=C/c3ccc(C)cc3)[nH]c2c1	587188239	PSQVHMVBJTUITJ-NTEUORMPSA-N	289.338	3.944	50	1	CHGF	
CC(C)OP(=O)(CCCCN=C=S)OC(C)C	1772622485	CZUKBLZKLMZOEL-UHFFFAOYSA-N	279.342	3.913	50	1	CHGF	
O=C1OC(=O)c2c(-c3ccccc3)ccc3cccc1c23	85773069	ISOSGRNBACDIEA-UHFFFAOYSA-N	274.275	3.817	50	1	CHGF	endogenous,in-man
O=[N+]([O-])c1cc2nc([C@@H](Cl)CCl)[nH]c2cc1Cl	587007526	FELWUTOLMVBLDC-YFKPBYRVSA-N	294.525	3.643	50	1	CHGF	
C=CCc1c(CBr)nc2cccc3c2c1CC3	587208576	VGIZCKVCKGLBPR-UHFFFAOYSA-N	288.188	3.957	50	1	CHGF	
Cc1c(F)ccc2nc(CCCCBr)[nH]c12	586972100	GLFCKJSOPRVXLQ-UHFFFAOYSA-N	285.160	3.728	50	1	CHGF	
Fc1cc2[nH]c([C@@H](Cl)CCl)nc2cc1Cl	587007357	CNXSUBYQRHSWJN-YFKPBYRVSA-N	267.518	3.874	50	1	CHGF	
C=C(c1ccc(Cl)cc1)[C@@H]1COC2(CCCC2)OO1	43099922	HOXCNVFREUIRBC-AWEZNQCLSA-N	280.751	3.971	50	1	CHGF	
CC1CCC2(CC1)OOC1(CCC(C)CC1)OO2	38155669	BWHFYUOPHARNMG-UHFFFAOYSA-N	256.342	3.709	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@@H](C(C)(C)CCl)CC2=O	587461902	VATPXAGGRVEXMS-CQSZACIVSA-N	296.794	3.944	50	1	CHGF	
Cc1cc2c(cc1F)[C@]1(CCC[C@H](Cl)C1)NCC2	962092163	MRWJSKBRZPVARI-SWLSCSKDSA-N	267.775	3.657	50	1	CHGF	
C/C(C=O)=C\CC[C@@]1(C)C=Cc2cc(O)cc(C)c2O1	238752672	LMNMVIRBYRZPAM-QJXUFPCYSA-N	272.344	3.790	50	1	CHGF	
CC[C@H](C)[C@@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587371872	HKZGSWKQXAJBMH-BONVTDFDSA-N	281.783	3.566	50	1	CHGF	
C/C(=N\NC(=O)OCc1ccccc1)c1cc(C)cs1	33976935	WJGDXGDHGOQOPL-FOWTUZBSSA-N	288.372	3.707	50	1	CHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC(C=O)=C2O	299807570	UQDNZQNADKRMEN-NTDBWNAOSA-N	298.382	3.869	50	1	CHGF	
CCCCC(=O)Cc1cccc(NC(=O)CCCl)c1	53230698	UDYMIBNRPIGKOB-UHFFFAOYSA-N	281.783	3.556	50	1	CHGF	
O=C(CCl)NC(=O)Nc1cccc(C2CCCCC2)c1	40918710	RHWVWJXQWSHMKP-UHFFFAOYSA-N	294.782	3.621	50	1	CHGF	
O=[N+]([O-])c1ccc2c(CCl)c(CCl)[nH]c2c1	587644886	PVOFFZLEOIRBHE-UHFFFAOYSA-N	259.092	3.554	50	1	CHGF	
C=C1C(C)=C(C#N)C(=O)N1c1ccccc1C(C)C	64499032	HIVUHBWXOLWOMN-UHFFFAOYSA-N	252.317	3.510	50	1	CHGF	
Cc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1O	5130629	BCBDPBKDPIOPFD-UKTHLTGXSA-N	275.311	3.641	50	1	CHGF	
Cc1cc2c3c(c1CCCl)C(=O)O[C@@H]3C(C)(C)C2	2356649456	MYUVTTHOUJPHQY-ZDUSSCGKSA-N	264.752	3.570	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](CCCCCCl)O2	587377673	XMTOWVJDTCYIHZ-NSHDSACASA-N	281.783	3.710	50	1	CHGF	
CC(C)=C1CCC2=CC(=NNC(N)=O)C[C@H](C)[C@]2(C)C1	2356428265	DRKYPPUTTSCVIH-ZBEGNZNMSA-N	275.396	3.504	50	1	CHGF	
N#CSCCOc1ccc2[nH]c3ccccc3c2c1	58548152	DTXXCBNIEMHLFQ-UHFFFAOYSA-N	268.341	3.914	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2ccc(F)cc2[nH]1	587187701	JWZWJNHYXMNQNM-XYOKQWHBSA-N	263.275	3.766	50	1	CHGF	
Fc1cccc2c1[C@](CCl)(C1CC1)N1CCC[C@H]1C2	963116031	WQJWRANWXWIVAJ-BBRMVZONSA-N	279.786	3.690	50	1	CHGF	
Cc1cnc(Cl)c2[nH]c(/C(C#N)=C\c3ccccc3)nc12	587189214	ZTORYQVLYAGJER-GHXNOFRVSA-N	294.745	3.984	50	1	CHGF	
Cc1c(F)ccc2c1[C@@]1(CCC[C@]1(C)CCl)NCC2	962300691	PZHALWLMJMUYOM-HZPDHXFCSA-N	281.802	3.904	50	1	CHGF	
C=C(C)[C@H]1OO[C@]2(O[C@H]1C1CC1)[C@H]1CC3C[C@@H](C1)C[C@H]2C3	1857574786	UEFMKWDIEMPJBW-ICEJLFRMSA-N	290.403	3.841	50	1	CHGF	
CC[C@@H](C)c1ccc(NC(=O)N[C@H](C)CCl)cc1	27557887	XJXPTMOBCJYORV-GHMZBOCLSA-N	268.788	3.949	50	1	CHGF	
C[C@H]1CCCC2(C1)OOC1(CCC[C@@H](C)C1)OO2	38155645	DSXNASZPNPWGEB-VTXSZYRJSA-N	256.342	3.709	50	1	CHGF	
N#C/C(=C\c1cc2ccccc2[nH]1)C(=O)NC1CCCCC1	1772644308	JCKAIXZFVZRODO-SDNWHVSQSA-N	293.370	3.524	50	1	CHGF	
CC(=O)O[C@@H]1CCC(C)=CCCC(C=O)=C[C@@H]2C[C@]21C	2356443020	YFWZAYJNGCRZLG-BRWVUGGUSA-N	276.376	3.590	50	1	CHGF	
C/C=C\CC[C@H](C[C@@H](C)CCC)S(=O)(=O)S	15268120	QIHFPNVMYJAWBK-XEGQIGPUSA-N	264.456	3.797	50	1	CHGF	
C[C@H]1C(C#N)=C(SCC#N)N=C2CC(C)(C)CC(O)=C21	103524228	HJGVQQOBJVOYAF-VIFPVBQESA-N	287.388	3.701	50	1	CHGF	
O=C(Cl)/C=C/c1ccccc1OC(=O)c1ccccc1	28949851	WFXONNMTARCOEG-ZHACJKMWSA-N	286.714	3.684	50	1	CHGF	
ClC[C@H](Cl)c1nc2cc(Cl)c(Cl)nc2[nH]1	587007967	JYKOASDVBJFFLX-BYPYZUCNSA-N	284.961	3.783	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCCC[C@H]1Cl)O2	587382671	QWAFUMGWORXFRD-ZBFHGGJFSA-N	293.794	3.853	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2cccc(F)c2[nH]1	587187207	DVSWAESUDUGFGQ-XFXZXTDPSA-N	263.275	3.766	50	1	CHGF	
C=C(C)[C@@H](CCC(C)=CCc1cc(C=O)ccc1O)OO	2356497314	KHKQLELQCHPMMI-QGZVFWFLSA-N	290.359	3.908	50	1	CHGF	
CCCC=C[C@]1(CC)C[C@H](CC)[C@@H](CC(=O)O)OO1	2356387285	NPPFTXZITDOXDC-GZBFAFLISA-N	270.369	3.713	50	1	CHGF	
Cc1cccc(C2OOC(c3ccccc3C)OO2)c1	42966475	ZYDKSHYPOMKYNZ-UHFFFAOYSA-N	272.300	3.911	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3ccnc(Cl)c3[nH]2)cc1	587187369	FPBRKWYSESQCFB-WQLSENKSSA-N	294.745	3.984	50	1	CHGF	
ClC[C@@H](Cl)c1nc2ccc3ncccc3c2[nH]1	587009164	YAGJQIYZARXFGM-MRVPVSSYSA-N	266.131	3.630	50	1	CHGF	
CN(C)c1ccc(-c2nc3ccc(N=C=S)cc3o2)cn1	100055729	WSBCMAOKEMTYGS-UHFFFAOYSA-N	296.355	3.690	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CCCCCl)O2	587372932	BRIZIFJEQNDLPG-OAHLLOKOSA-N	281.783	3.710	50	1	CHGF	
C[C@H](Br)c1nc2c(Cl)c(Cl)cnc2[nH]1	587008576	MNBFQTOFDIIUQQ-VKHMYHEASA-N	294.967	3.721	50	1	CHGF	
c1ccc(SSc2n[nH]c(-c3cccnc3)n2)cc1	103208500	DEMUEMUHFPQOAM-UHFFFAOYSA-N	286.385	3.666	50	1	CHGF	
C=C1CC[C@H](C(C)C)/C=C/[C@](C)(O)CC[C@@H]1OO	85799363	IYQPDCHHTWJQQK-DUIMAYQASA-N	254.370	3.554	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1cccc(/C=C/C=O)c1	587904610	RTDTVSLSWPDPRF-ZZXKWVIFSA-N	296.753	3.961	50	1	CHGF	
CC(C)(C)Cc1ccc(NC(=O)NCCCl)cc1	27769550	SMOIJRDQOFECMO-UHFFFAOYSA-N	268.788	3.636	50	1	CHGF	
CC(C)CN(Cc1ccc(O)cc1)C(=O)/C=C/[C@H](C)Cl	103296803	MXQKPDJEZLQDQD-FAFAAHBOSA-N	295.810	3.560	50	1	CHGF	
CC1=C(c2ccccc2)C(=O)O[C@H]2C[C@H](Cl)CC[C@@H]12	169344177	MBRKXOAKUNDRJZ-RDBSUJKOSA-N	276.763	3.793	50	1	CHGF	
CC1(C)[C@@H]2CC[C@H](C2)[C@@]1(C)/N=C1\O[C@@H](CCl)CS1	169686804	WOZMOUDIKWPRNW-JYJBKLEFSA-N	287.856	3.928	50	1	CHGF	
CC(C)=C1CCC2=CC(=NNC(N)=O)C[C@@H](C)[C@@]2(C)C1	2356428263	DRKYPPUTTSCVIH-BDJLRTHQSA-N	275.396	3.504	50	1	CHGF	
Cn1cccc1-c1nc2cc(N=C=S)ccc2o1	28097526	OMAPWNPPGIVMFC-UHFFFAOYSA-N	255.302	3.568	50	1	CHGF	
C[C@H](CC=CC(C)(C)OO)[C@@H]1C=C[C@](C)(O)CC1	2356551164	SSKGZUZWALCFSO-NFAWXSAZSA-N	254.370	3.554	50	1	CHGF	
Cc1cc(C)c2[nH]c(/C=C/CBr)nc2c1	586974253	UCTJAWDWKYBSPF-ONEGZZNKSA-N	265.154	3.588	50	1	CHGF	
CC[C@H](COc1ccccc1)O[P@@](C)(=O)Cl	53683324	YEIXDWIEYXZUBR-QLJPJBMISA-N	262.673	3.922	50	1	CHGF	in-vivo
C/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccc(O)cc1	28525545	HBYYQSMCFNSYMX-CPNJWEJPSA-N	297.358	3.555	50	1	CHGF	
C[C@@]1(c2ccccc2)OOC2(O1)C1CC3CC(C1)CC2C3	42966053	KRZKVNBLQDLYQI-XEFPTXDNSA-N	286.371	3.990	50	1	CHGF	
COC(=O)c1c(CCl)[nH]c2c(C)cc(Cl)cc12	587623482	IFNUHHXHVJEVNW-UHFFFAOYSA-N	272.131	3.655	50	1	CHGF	
Cc1[nH]c2ccc(F)c(Cl)c2c1NC(=O)[C@H](C)Cl	587628676	RPVYGEOGCDZKOV-YFKPBYRVSA-N	289.137	3.835	50	1	CHGF	
C[C@H](CC=CC(C)(C)OO)[C@H]1C=C[C@](C)(O)CC1	2356551163	SSKGZUZWALCFSO-IPYPFGDCSA-N	254.370	3.554	50	1	CHGF	
O=C(NCCCl)Nc1ccc(C2CCCC2)cc1	40409539	XVSXJIWIVJEEPC-UHFFFAOYSA-N	266.772	3.705	50	1	CHGF	
C[C@@]1(CCCl)CC(=O)c2ccc3c(c2O1)CCCC3	587499052	RIPJYNQMMPZNNG-MRXNPFEDSA-N	278.779	3.918	50	1	CHGF	
C=C(c1ccc(C)cc1)[C@@H]1COC2(CCCC2)OO1	43100581	GSDSZSYHAMFJLU-HNNXBMFYSA-N	260.333	3.626	50	1	CHGF	
N#C/C(=C\c1cccnc1)c1c[nH]c2ccc(F)cc12	145032594	WFZZFRGISANTSQ-WUXMJOGZSA-N	263.275	3.766	50	1	CHGF	
C[C@@H](Cl)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587499260	SCTRLEGSDVWBOU-QLJPJBMISA-N	278.779	3.917	50	1	CHGF	
N#Cc1ccc2c(C(=O)CCCCC(=O)Cl)coc2c1	587278378	GGXDPABSQQTOKT-UHFFFAOYSA-N	289.718	3.813	50	1	CHGF	
C#CC=CC[C@@H]1O[C@@H](CC)C=CCC=C[C@@H]1Cl	2356701008	PKTNVTYQIJJMGM-KKUMJFAQSA-N	250.769	3.853	50	1	CHGF	
C=CCc1ccc(Oc2cc(C=CC=O)cc(O)c2O)cc1	2356732606	KGHJODCHEIEYBP-UHFFFAOYSA-N	296.322	3.831	50	1	CHGF	
C/C(=C\Cc1cc(C=O)ccc1O)C/C=C/C(C)(C)OO	85645807	ADJMUAKBXKDDBZ-HHLXJUMTSA-N	290.359	3.908	50	1	CHGF	
CSc1ccc2nc([C@H](C)Br)[nH]c2c1	587008995	QBWJRYLCRUWUNU-LURJTMIESA-N	271.183	3.741	50	1	CHGF	
CC(=O)O[C@@H]1CC/C(C)=C/CC/C(C=O)=C\[C@@H]2C[C@]21C	14585059	YFWZAYJNGCRZLG-IZOOWVRCSA-N	276.376	3.590	50	1	CHGF	biogenic,in-vitro
C[C@](Cl)(CF)[C@@H](O)CCC(=CF)[C@H](Cl)CF	2356398493	SZGRSTWLPPKCMI-UTLUCORTSA-N	279.129	3.525	50	1	CHGF	
Cc1cc2c(cc1F)[C@]1(CCC[C@@H](Cl)C1)NCC2	962092162	MRWJSKBRZPVARI-IUODEOHRSA-N	267.775	3.657	50	1	CHGF	
Clc1ccccc1C1OOC2(CCCCC2)OO1	43617337	WULSUXVFAQZUGK-UHFFFAOYSA-N	270.712	3.909	50	1	CHGF	
N#CC(=C1Nc2ccccc2C1=O)c1c[nH]c2ccccc12	2356424693	SGKBIGPQADGHEV-UHFFFAOYSA-N	285.306	3.711	50	1	CHGF	
COc1cc2c3c(c1)O[C@](C)(CCCCCl)[C@@H](C2)C3=O	587424314	YUWWTXXNBHCROD-BLLLJJGKSA-N	294.778	3.610	50	1	CHGF	
CC(C)(C)[C@H]1OO[C@H]2CCC[C@@](c3ccccc3)(OO1)O2	138903220	ZTNIVRAIMLMSFO-DZKIICNBSA-N	294.347	3.648	50	1	CHGF	
CC(C)(C)[C@H](Cl)C(=O)NCCc1csc(Cl)c1	103272424	WKPSULLQZMSICX-SNVBAGLBSA-N	294.247	3.714	50	1	CHGF	
CSc1cccc(/C=N/NC(=O)/C=C/c2ccccc2)c1	103172735	VDRUWYRORXNWHT-OAVRUSMPSA-N	296.395	3.572	50	1	CHGF	
O=C(Cl)CCCCC(=O)c1coc2ccccc12	587280573	JZGMPOZFLHWRNB-UHFFFAOYSA-N	264.708	3.941	50	1	CHGF	
CSCCN(C(=O)CCl)C(=C(C)C)c1ccccc1	103171141	PLBGERPNUQNISX-UHFFFAOYSA-N	297.851	3.868	50	1	CHGF	
CCCC=C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1	2356657030	RQEKRXRNGTYPJC-OFQRWUPVSA-N	284.396	3.801	50	1	CHGF	
S=C=Nc1ccc2oc(-c3ccccn3)nc2c1	140460740	SRURNHVMAUTZGS-UHFFFAOYSA-N	253.286	3.624	50	1	CHGF	
N#C/C(=C\c1ccc(C(F)(F)F)cc1)C(=O)c1ccc[nH]1	95591376	UUQLQPKFGJAIPV-DHZHZOJOSA-N	290.244	3.823	50	1	CHGF	
O=C(O)c1cccc2c(C3CC3)c(CBr)[nH]c12	587636776	IFEGQCDKCMKZAO-UHFFFAOYSA-N	294.148	3.638	50	1	CHGF	
C[C@H](Br)c1nc2cc(Cl)cc(F)c2[nH]1	587009292	ZAHYCLIPMPMFMB-BYPYZUCNSA-N	277.524	3.811	50	1	CHGF	
CC(C)(C)[C@H]1CCC[C@H](NC(=O)N(CCCl)N=O)C1	4994117	LTXPNHSMRSFKEW-QWRGUYRKSA-N	289.807	3.523	50	1	CHGF	
C=CCSc1nnc(-c2ccc(N=C=S)cc2)o1	73196001	MBUBDVFOLIVSFL-UHFFFAOYSA-N	275.358	3.749	50	1	CHGF	
COc1ccc(C(C#N)=Cc2ccccc2OC)cc1	1857623468	BFRIYUWXCFCEOD-UHFFFAOYSA-N	265.312	3.768	50	1	CHGF	
COc1ccc(C(C#N)=Cc2ccc(OC)c(OC)c2)cc1	1857622068	XUPZQTOIODRVQV-UHFFFAOYSA-N	295.338	3.777	50	1	CHGF	
C=C1C(C)=C(C#N)C(=O)N1c1cc(Cl)cc(Cl)c1	64361587	MIVMWMWJXZIPMS-UHFFFAOYSA-N	279.126	3.694	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCCC[C@@H]1Cl)O2	587382667	QWAFUMGWORXFRD-GOEBONIOSA-N	293.794	3.853	50	1	CHGF	
N#C/C(=C\c1cccnc1Cl)c1ccc2c(c1)OCO2	653721421	SCPFZAXJSLFHCD-WUXMJOGZSA-N	284.702	3.528	50	1	CHGF	
S=C=Nc1cccc(-c2noc(-c3ccco3)n2)c1	28236490	SJCLMXWYVJVTMI-UHFFFAOYSA-N	269.285	3.731	50	1	CHGF	
C=C[C@H](CO)C[C@@H]1C(=C)CC[C@H](Br)C1(C)C	2356470297	VQSHKSXULJHOSN-XQQFMLRXSA-N	287.241	3.927	50	1	CHGF	
Fc1ccc2nc(NCCCBr)sc2c1	98085242	ZDAUNVVGCQLEKL-UHFFFAOYSA-N	289.173	3.632	50	1	CHGF	
O=C1CC(CCl)(CCl)Oc2c1ccc1c2CCCC1	587499065	RLFHYICKROLCSD-UHFFFAOYSA-N	299.197	3.747	50	1	CHGF	
COc1cc2nc(/C(C#N)=C\c3ccccc3)[nH]c2cc1F	587187703	JXIHRCCGEHCHRG-GHXNOFRVSA-N	293.301	3.775	50	1	CHGF	
ClC[C@H](Cl)c1nc2cc(Cl)nc(Cl)c2[nH]1	587007164	BKAAQMOADOTGJM-VKHMYHEASA-N	284.961	3.783	50	1	CHGF	
O=C(Cl)/C=C\C(=O)c1coc2ccc(Cl)cc12	587275768	FQQDQPVSDMIIHK-RQOWECAXSA-N	269.083	3.591	50	1	CHGF	
C#C/C=C/C[C@H]1O[C@@H](/C=C/C)CCC=C[C@H]1Cl	238739878	CRRLQQYAUGBWOO-CCWISXGFSA-N	250.769	3.853	50	1	CHGF	
CCCC(=O)OCC(CC)(CC)OOC(C)(C)C	43845661	FEZZCRZULGCGJC-UHFFFAOYSA-N	260.374	3.635	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CCCCCl)O2	587372930	BRIZIFJEQNDLPG-HNNXBMFYSA-N	281.783	3.710	50	1	CHGF	
CC(C=O)=CCCC(C)=CCc1cc(O)ccc1O	2356579181	SMWFREPIBWIJGX-UHFFFAOYSA-N	260.333	3.512	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3c(Cl)ccnc3[nH]2)cc1	587187007	AMFMESQGJATKEF-WQLSENKSSA-N	294.745	3.984	50	1	CHGF	
Cc1cc2nc(CCCCBr)[nH]c2cc1C	586972160	IUOQSERSVPLHDF-UHFFFAOYSA-N	281.197	3.897	50	1	CHGF	
O=C(CCl)n1cc(-c2ocnc2Cl)c2ccccc21	103215033	YZJQRGDINWLJNB-UHFFFAOYSA-N	295.125	3.829	50	1	CHGF	
COCCCN(C(=O)CCl)C(=C(C)C)c1ccccc1	103169510	DXWJOLNZPQIMSF-UHFFFAOYSA-N	295.810	3.541	50	1	CHGF	
CCN(Cc1ccc(Cl)cc1)C(=O)/C=C/[C@H](C)Cl	103286669	UTULFVWZKHMIER-VKJYCEFSSA-N	286.202	3.872	50	1	CHGF	
C=CCc1cc(-c2cc(C/C=C/C=O)ccc2O)ccc1O	238755255	DWDNWIHNVFOKPV-ONEGZZNKSA-N	294.350	3.791	50	1	CHGF	
CCC=C[C@]1(CC)C[C@@H](CC)[C@@H](CC(=O)OCC)OO1	2356511776	HZBLNAHIQCGRAY-IIAWOOMASA-N	284.396	3.801	50	1	CHGF	
C[C@]1(c2ccccc2)CC[C@@H]2CC[C@]3(C)OC[C@@]2(C1)OO3	43273719	KOFLPYINRCSJDN-XMTFNYHQSA-N	288.387	3.972	50	1	CHGF	
COc1ccc(/C=N\NC(=O)CCC2CCCCC2)cc1	103168545	KIOTWRLGNGEZJB-AQTBWJFISA-N	288.391	3.506	50	1	CHGF	
C=C1CCC[C@@]2(C)CC[C@@H](C(C)(C)O)C[C@]12OO	85757958	YTOZTCFTKGSVDF-SNPRPXQTSA-N	254.370	3.532	50	1	CHGF	
C=C(C)[C@H](CC[C@@](C)(O)[C@H]1CC=C(C)CC1)OO	85851321	UCDOXAHBJJGSNY-SOUVJXGZSA-N	254.370	3.698	50	1	CHGF	
O=C(c1ccccc1)c1cc2cc(CCl)ccc2oc1=O	40631612	MVXLCBONYSMACB-UHFFFAOYSA-N	298.725	3.763	50	1	CHGF	
COc1cc2nc(CCCCBr)[nH]c2cc1C	586972451	RNABWUBQJNGMIT-UHFFFAOYSA-N	297.196	3.598	50	1	CHGF	
Fc1cccc2c1[C@](CCl)(C1CC1)N1CCC[C@@H]1C2	963116043	WQJWRANWXWIVAJ-CJNGLKHVSA-N	279.786	3.690	50	1	CHGF	
Cc1c(CCl)[nH]c2c1c(Br)cc1n[nH]cc12	587620374	BQIGEUFDQZLKCP-UHFFFAOYSA-N	298.571	3.854	50	1	CHGF	
CC(=O)O/C=C1/C(C=O)=CC[C@H]2C(C)(C)CCC[C@]12C	14683824	JNNJDAJBKDFPKW-DKZLNJBMSA-N	276.376	3.795	50	1	CHGF	
CC1=CC[C@H]([C@](C)(O)CC=CC(C)(C)OO)CC1	2356583653	CMAYNQJQXIVKKO-DZGCQCFKSA-N	254.370	3.698	50	1	CHGF	
C=C1CC[C@H](C(C)C)C=C[C@@](C)(O)CC[C@H]1OO	2356656524	IYQPDCHHTWJQQK-RRFJBIMHSA-N	254.370	3.554	50	1	CHGF	
ClC[C@H](Cl)c1nc2c(Cl)c(Cl)cnc2[nH]1	587007549	FOBVRDZYYLSBJY-VKHMYHEASA-N	284.961	3.783	50	1	CHGF	
N#C/C(=C\c1cc(Br)c[nH]1)c1ccc(F)cc1	35964133	GLVSIUMWBLOXPJ-BJMVGYQFSA-N	291.123	3.980	50	1	CHGF	
C=C(c1ccc(OC)cc1)[C@@H]1COC2(CCCCC2)OO1	43099846	QSCWMJVQKIDVTN-INIZCTEOSA-N	290.359	3.716	50	1	CHGF	
CCOC(=O)[C@H](CCCBr)c1ccccc1	28567566	FGGBBRGHOVLLJV-GFCCVEGCSA-N	285.181	3.508	50	1	CHGF	
FC(F)(F)Oc1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587007385	CXKWYHZHSPHCSJ-LURJTMIESA-N	299.079	3.980	50	1	CHGF	
O=C([C@H](Cl)c1cc2c3c(cccc3n1)CC2)C(F)(F)F	587210383	QPMCLJSBFHCAQP-GFCCVEGCSA-N	299.679	3.745	50	1	CHGF	
CN(C)c1ccc2c(c1)OC(N)=C(C#N)[C@@H]2C1CCCCC1	13586211	TVPAXYGJXCSTFY-QGZVFWFLSA-N	297.402	3.503	50	1	CHGF	
CCO[P@@](=O)(CCCCN=C=S)c1ccccc1	1857767849	IIXWJMDHIRJVRQ-KRWDZBQOSA-N	283.333	3.510	50	1	CHGF	
O=C1OC(=O)c2c(-c3ccc(O)cc3)ccc3cccc1c23	85773070	YFQUGKAERRJRCN-UHFFFAOYSA-N	290.274	3.523	50	1	CHGF	endogenous,in-man
N#C/C(=C\c1ccsc1)c1ccc2c(c1)OCO2	653722467	NVQAGGSCOJHCSO-LFYBBSHMSA-N	255.298	3.541	50	1	CHGF	
O=N[C@H](CBr)c1ccc(Br)cc1	169724879	XCMMECOPHDOFRB-MRVPVSSYSA-N	292.958	3.652	50	1	CHGF	
O=CC1=CC2=Cc3ccccc3C=C(C=C(C=O)C1)C2	1622879	FRXJPZZVAFPIRI-UHFFFAOYSA-N	262.308	3.511	50	1	CHGF	
CC(=O)O[C@@H]1CCC(C)=CCCC(C=O)=C[C@@H]2C[C@@]21C	2356443022	YFWZAYJNGCRZLG-ZACQAIPSSA-N	276.376	3.590	50	1	CHGF	
COc1ccc2[nH]cc(/C(=C/C#N)Cc3cccnc3)c2c1	653773243	ICDQHUGUJQCCMX-MKMNVTDBSA-N	289.338	3.721	50	1	CHGF	
C=C1CCCC(C)(C)[C@H]1CC=C(C=O)C=COC(C)=O	2356457761	BEKQPDFPPJFVJP-INIZCTEOSA-N	276.376	3.961	50	1	CHGF	
C[S@](=O)CCCCCCCCCCN=C=S	85949434	BULCNSNGNSSTBP-MRXNPFEDSA-N	261.456	3.589	50	1	CHGF	endogenous,in-man
N#C/C(=C\[C@H]1C[C@H]2C=C[C@@H]1C2)c1nc2ccccc2[nH]1	103993416	HTIRMRWOPFDFBL-IOQQCKMTSA-N	261.328	3.682	50	1	CHGF	
ClC[C@H](Cl)c1nc2ccc3c(c2[nH]1)CCCC3	587007917	IPYPXOOQUGESFX-JTQLQIEISA-N	269.175	3.960	50	1	CHGF	
N#C/C(=C\c1ccc[nH]1)c1ccccc1Br	35856202	BRHAEIMDWOSZLO-CSKARUKUSA-N	273.133	3.841	50	1	CHGF	
CC/C=C/[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)OCC)OO1	44417926	HZBLNAHIQCGRAY-JCYOYESHSA-N	284.396	3.801	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@](CCl)(C1CC1)CC2=O	587459235	HCWTUBKSFVMQMF-MRXNPFEDSA-N	294.778	3.698	50	1	CHGF	
CCOC(=O)c1c(CCl)[nH]c2cc(Cl)c(F)cc12	587628397	NYNIGQDZUPEDTC-UHFFFAOYSA-N	290.121	3.876	50	1	CHGF	
Cc1ccc2c(ccc3nc([C@H](C)Br)[nH]c32)n1	587009227	YBHCJSCGUWCNCA-QMMMGPOBSA-N	290.164	3.875	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3cc4cn[nH]c4cc3[nH]2)cc1	587189085	ZQOFXNAJLIYBLF-MLPAPPSSSA-N	299.337	3.812	50	1	CHGF	
CCOC(=O)CCC[C@H](Br)c1ccccc1	28567277	IVHZVULPZJUUJC-LBPRGKRZSA-N	285.181	3.856	50	1	CHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(C=O)=C2O	84796193	UQDNZQNADKRMEN-DFEOGRTESA-N	298.382	3.869	50	1	CHGF	
CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)/N=C1\O[C@H](CCl)CS1	100432258	WOZMOUDIKWPRNW-HAMIGJBYSA-N	287.856	3.928	50	1	CHGF	
CN(C)Cc1ccc(/C=C(\C#N)c2ccccc2)cc1	84757955	WZAHJBIVMOTJKJ-LDADJPATSA-N	262.356	3.812	50	1	CHGF	
O=[N+]([O-])c1cccc2[nH]c(CBr)c(C3CC3)c12	587643621	HAUZYTNRORIQHG-UHFFFAOYSA-N	295.136	3.848	50	1	CHGF	
CC[C@@]1(CCCCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587423108	SAZGQVNBTWHUTI-WBMJQRKESA-N	294.778	3.610	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(C)nc(C)c3[nH]2)cc1	587187658	KPLZTCWOIPHSIU-OQLLNIDSSA-N	288.354	3.947	50	1	CHGF	
O=C=Nc1cccc(C(=O)c2coc3ccccc23)c1	587280757	XSMGTKADUVTQDZ-UHFFFAOYSA-N	263.252	3.631	50	1	CHGF	
C=CCc1cccc2nc([C@H](C)Br)[nH]c12	587007719	DHDYIKMCIMTWLH-QMMMGPOBSA-N	265.154	3.747	50	1	CHGF	
C[C@H](Br)c1nc2cc(Cl)c(Cl)nc2[nH]1	587008781	OFCIMAPPTWJREI-VKHMYHEASA-N	294.967	3.721	50	1	CHGF	
N#C/C(=C1/Nc2ccccc2C1=O)c1c[nH]c2ccccc12	13480137	SGKBIGPQADGHEV-LGMDPLHJSA-N	285.306	3.711	50	1	CHGF	
ClC1=C[C@@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@@H]1Cl	62238347	MQYAVRUCONBHOR-AUQNGVNTSA-N	254.371	3.552	50	1	CHGF	in-vitro
Cc1c(CCCBr)[nH]c2cccc([N+](=O)[O-])c12	587644128	NMQNNKLOVIUNNR-UHFFFAOYSA-N	297.152	3.712	50	1	CHGF	
C=C(c1ccccc1)[C@H]1COC2(CCCCC2)OO1	43100035	CHBYTWLEFBPGMU-OAHLLOKOSA-N	260.333	3.707	50	1	CHGF	
COc1ccc2[nH]c(C)c(/C(C#N)=C/c3cccnc3)c2c1	144496622	PZCYBMUUVCANMJ-RIYZIHGNSA-N	289.338	3.944	50	1	CHGF	
O=C(CCCBr)c1coc2ccccc12	587280734	WJOGLASPQPCUJY-UHFFFAOYSA-N	267.122	3.791	50	1	CHGF	
CCCCCc1cccc(NC(=O)NCCCl)c1	28646709	MKAUSEFPNHTTDZ-UHFFFAOYSA-N	268.788	3.780	50	1	CHGF	
N#C/C(=C/c1ccc2ccccc2c1)C(=O)c1ccc[nH]1	169329413	PEPXYNUZWVHALP-WJDWOHSUSA-N	272.307	3.958	50	1	CHGF	
O=C(CCCCl)c1coc2cc([N+](=O)[O-])ccc12	587280315	SEVNOWAESCSZAT-UHFFFAOYSA-N	267.668	3.543	50	1	CHGF	
CC=CCC[C@@H](C[C@H](C)CCC)S[SH](=O)=O	2356841193	NFOAPUAMTINMMO-NEPJUHHUSA-N	264.456	3.797	50	1	CHGF	
c1ccc([C@H]2COC3(OO2)C2CC4CC(C2)CC3C4)cc1	43011882	KMKRICXIYPHFDV-BLKUPOTMSA-N	286.371	3.859	50	1	CHGF	
N#CSC[C@@H]1Cc2cc(Oc3ccccc3)ccc2O1	1857641315	JAJJMLWXSIOFMP-HNNXBMFYSA-N	283.352	3.997	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@](CC)(CCl)CC2=O	587459192	NBQAGGXTIHWFKB-HNNXBMFYSA-N	282.767	3.698	50	1	CHGF	
COc1ccc2[nH]cc(/C(C#N)=C/c3cccnc3)c2c1	141774723	IPDGPAPXRDBDEG-NTUHNPAUSA-N	275.311	3.636	50	1	CHGF	
COc1cccc(C(=CC#N)c2ccc(OC)c(OC)c2)c1	1857623383	MKZVRIBEBCVKCP-UHFFFAOYSA-N	295.338	3.668	50	1	CHGF	
CC(C)(C)N(C(=O)N(CCCl)N=O)C1CCCCC1	26466349	WKUGXYPLTVUIDV-UHFFFAOYSA-N	289.807	3.762	50	1	CHGF	
C[C@@H]1CC[C@H](Br)[C@]23O[C@@H]2C[C@@H]2[C@H](C2(C)C)[C@@]13C	2356839787	LYDJLRQQMUEEQU-ZVUWWECISA-N	299.252	4.000	50	1	CHGF	
COc1cc2nc(/C(C#N)=C\c3ccccc3)[nH]c2cc1C	587186947	BEHQDJMTSYZJSJ-ZROIWOOFSA-N	289.338	3.944	50	1	CHGF	
CC(=O)c1ccc2nc(/C(C#N)=C/c3ccccc3)[nH]c2c1	587188803	VRJRJXYXMULQDR-OQLLNIDSSA-N	287.322	3.830	50	1	CHGF	
CCCC[C@@]12CC[C@H]3[C@H](C)CC[C@@H]4CCO[C@@H](O1)[C@]34OO2	195229601	LKUPRIMUUDDING-KOWPAETKSA-N	296.407	3.793	50	1	CHGF	
Cc1ccc2nc(/C=C/CBr)[nH]c2c1C	586973634	MLXPNMFBENYXLS-ONEGZZNKSA-N	265.154	3.588	50	1	CHGF	
Cc1cc2nc(-c3cccnc3)oc2cc1N=C=S	28019337	RRQBWRYXEKFQIQ-UHFFFAOYSA-N	267.313	3.933	50	1	CHGF	
Nc1cccc(-c2cccc(NC(=O)C(Cl)Cl)c2)c1	95560655	VSWLWGWTPLVNAF-UHFFFAOYSA-N	295.169	3.678	50	1	CHGF	
C=CCc1cccc2nc(/C=C\CBr)[nH]c12	586974183	SDYSAAZQRKRAEL-YWEYNIOJSA-N	277.165	3.700	50	1	CHGF	
C#CC=CC[C@H](Cl)[C@@H](O)CC=CCC=CCC	2356521443	XZSYLSQFUHFUBD-GJZGRUSLSA-N	252.785	3.837	50	1	CHGF	
C=CC/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	100785062	AGKHDTLDPDXPLY-QXMHVHEDSA-N	296.248	3.556	50	1	CHGF	
C[C@]12CC[C@H]3[C@@H](C(C=O)=C4C=CCC[C@@]43C)[C@H]1CC[C@@H]2O	105130218	FFKFXLVAOGMGIV-UGCZWRCOSA-N	286.415	3.655	50	3	CHGF	
N#C/C(=C\c1ccc2c(c1)OCO2)c1c[nH]c2ccccc12	68965	RMAPEFMTOLQOQL-NTUHNPAUSA-N	288.306	3.961	50	1	CHGF	
C[C@]12CC[C@H]3[C@H](C(C=O)=C4C=CCC[C@@]43C)[C@@H]1CC[C@H]2O	169355067	FFKFXLVAOGMGIV-YCOHNSLCSA-N	286.415	3.655	50	1	CHGF	
C=C1CCCC(C)(C)[C@@H]1CC=C(C=O)C=COC(C)=O	2356457762	BEKQPDFPPJFVJP-MRXNPFEDSA-N	276.376	3.961	50	1	CHGF	
CC(C)(C)[C@H]1CCC[C@@H](NC(=O)N(CCCl)N=O)C1	4994120	LTXPNHSMRSFKEW-WDEREUQCSA-N	289.807	3.523	50	1	CHGF	
COc1ccc(/C(=C\C#N)c2ccc(OC)c(OC)c2)cc1	84538159	MXRZRMQHGDCNEC-MHWRWJLKSA-N	295.338	3.668	50	1	CHGF	
CCc1[nH]c2c(C)cc(Cl)cc2c1NC(=O)CCl	587623468	HZBOKSPDVOTSNX-UHFFFAOYSA-N	285.174	3.869	50	1	CHGF	
CC1=C(C#N)[C@H](c2cccnc2)C2=C(O)c3ccccc3C2=N1	101586545	GFCBLSAWLKMKSK-INIZCTEOSA-N	299.333	3.748	50	1	CHGF	
O=C([C@@H](Cl)c1cc2c3c(cccc3n1)CC2)C(F)(F)F	587210385	QPMCLJSBFHCAQP-LBPRGKRZSA-N	299.679	3.745	50	1	CHGF	
C/C(=C\[C@@H](C)C[C@H](C)CC(C)C)[C@@H]1CC(=O)OC1=O	38141459	WBRBLKRDTHYRRV-SGZBENJWSA-N	266.381	3.731	50	1	CHGF	
CCCC[C@@H](O)c1cccc(NC(=O)CCCCl)c1	53276431	SOKXJQCQBGUFIR-CQSZACIVSA-N	283.799	3.868	50	1	CHGF	
CC(C)CN(Cc1ccccc1)C(=O)/C=C/[C@H](C)Cl	103277807	ZSEVKTKCYMMVSO-HBWSCVEGSA-N	279.811	3.855	50	1	CHGF	
C=C(C)[C@@H]1CC=C(C)[C@H](Cl)CCC2=C[C@@H]1OC2=O	1857536167	DXJJYGHHOMEKGI-MJBXVCDLSA-N	266.768	3.768	50	1	CHGF	
C=C1C(CC)=C(C#N)C(=O)N1c1c(C)cccc1CC	64608179	RRQCYHROYYBIMO-UHFFFAOYSA-N	266.344	3.648	50	1	CHGF	
N#C/C(=C\c1ccccc1O)C(=O)c1c[nH]c2ccccc12	169312581	URIAIFNGSCBWPU-UKTHLTGXSA-N	288.306	3.663	50	1	CHGF	
COc1cc(OC)cc(C(=CC#N)c2ccccc2)c1	1857623390	HRMGISQWMNGLOS-UHFFFAOYSA-N	265.312	3.659	50	1	CHGF	
CCCCO[C@@H]1Sc2ccccc2[C@@H](O)[C@@H]1Cl	103182675	RFAZUNBQCNNIIB-YNEHKIRRSA-N	272.797	3.576	50	1	CHGF	
C=C1C[C@H](O)[C@H](Br)C(C)(C)[C@]12C=CC(C)=CC2	13379269	ITZMWVKTANMHQA-YDHLFZDLSA-N	297.236	3.990	50	1	CHGF	
C=C(c1ccccc1)[C@@]1(C)COC2(CCCC2)OO1	43100315	NETKMGTWHGUJLZ-OAHLLOKOSA-N	260.333	3.707	50	1	CHGF	
CC(C)CN(Cc1ccc(O)cc1)C(=O)/C=C/[C@@H](C)Cl	103296801	MXQKPDJEZLQDQD-QGQQYVBWSA-N	295.810	3.560	50	1	CHGF	
O=C(NCCCl)N(C1CCCCC1)C1CCCC1	26399374	MXAFWZUTJYSKHL-UHFFFAOYSA-N	272.820	3.512	50	1	CHGF	
CN(C)c1ccc(-c2nc3cc(N=C=S)ccc3o2)cn1	28092835	RIFWQNJIDGCXIU-UHFFFAOYSA-N	296.355	3.690	50	1	CHGF	
Cc1[nH]c2cccc(F)c2c1CCBr	587633156	YZYKBVZVSBYGRT-UHFFFAOYSA-N	256.118	3.553	50	1	CHGF	
C=C1[C@H](C)C[C@H]2C[C@@]1(C)CCC1=C[C@H](OO)O[C@]12OC	2356522071	VZINIQPADMOWHP-NVAJDRRBSA-N	280.364	3.504	50	1	CHGF	
C=CCSc1nnc(-c2cccc(N=C=S)c2)o1	73196176	XHICIVDNPAFZPT-UHFFFAOYSA-N	275.358	3.749	50	1	CHGF	
C[C@@H](Cl)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587499247	SCTRLEGSDVWBOU-HWPZZCPQSA-N	278.779	3.917	50	1	CHGF	
CCC(CC)C[C@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1	72113563	SJHALXLXWURAMV-IIAWOOMASA-N	286.412	3.881	50	1	CHGF	
C[C@]12N[C@H](Cc3ccc(N=C=S)cc31)c1ccccc12	26495967	IROZIFSXGAXYRY-IAGOWNOFSA-N	278.380	3.885	50	1	CHGF	
O=CC(=Cc1ccc(O)cc1)CC=Cc1ccc(O)cc1	2356523924	JULGSMRIWAOCJV-UHFFFAOYSA-N	280.323	3.784	50	1	CHGF	
Cc1c(Cl)ccc2nc(/C=C\CBr)[nH]c12	586973669	MRPSSQJTMYHXNZ-IHWYPQMZSA-N	285.572	3.933	50	1	CHGF	
O=[N+]([O-])c1ccccc1SSc1nccs1	1857750630	MLEKSUHNSMICGV-UHFFFAOYSA-N	270.360	3.851	50	1	CHGF	
N#C/C(=C\c1ccc[nH]1)c1ccc(Br)cc1	35837971	NUTSVXAMDLKSQE-DHZHZOJOSA-N	273.133	3.841	50	1	CHGF	
CC(=CC(=C(C#N)C#N)C(F)(F)F)c1ccccc1	2356837770	LMTZSQRGOPIUGW-UHFFFAOYSA-N	262.234	3.996	50	1	CHGF	
CCCC[C@@]12CCC(=O)C(C#N)=C1c1ccc(O)cc1C2	33976723	ZBWHGLHMTURFIN-SFHVURJKSA-N	281.355	3.765	50	1	CHGF	
O=C1OC(=O)c2c1c1ccccc1c1[nH]c3ccccc3c21	44052941	LTEFJCVLQMPXQD-UHFFFAOYSA-N	287.274	3.785	50	1	CHGF	
CN(C)c1ccc2c(c1)OC(N)=C(C#N)[C@H]2C1CCCCC1	13586212	TVPAXYGJXCSTFY-KRWDZBQOSA-N	297.402	3.503	50	1	CHGF	
CC(C)OP(=O)(CCCN=C=S)OC(C)C	1772596923	UOORYPRCDGMFDQ-UHFFFAOYSA-N	265.315	3.522	50	1	CHGF	
CC(=O)Nc1cnc(SSc2ccccc2)s1	1857637673	VFDBOOXHLIXHGY-UHFFFAOYSA-N	282.415	3.901	50	1	CHGF	
C[C@]12CC[C@H]3[C@@H](C(C=O)=C4C=CCC[C@@]43C)[C@H]1CC[C@H]2O	254044354	FFKFXLVAOGMGIV-SGYMCOKNSA-N	286.415	3.655	50	3	CHGF	
C[C@@H](NC(=O)C(C#N)=C1CCCC1)c1ccc(Cl)cc1	103181041	CUPUILACPFXGBO-LLVKDONJSA-N	288.778	3.911	50	1	CHGF	
O=C(Cl)/C=C/C(=O)c1coc2ccc(Cl)cc12	587275764	FQQDQPVSDMIIHK-DUXPYHPUSA-N	269.083	3.591	50	1	CHGF	
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CC[C@]3(C)CC[C@@H]12	71317773	GTWIHHXFFORGMI-KYNGSXCRSA-N	297.398	3.757	50	1	CHGF	
CC(=O)O[C@H]1C=C(C=O)CCC=C(C)CCC=C(C)C1	1857742092	CDGALROFVPAPQN-QGZVFWFLSA-N	276.376	3.900	50	1	CHGF	
CC(C)C[C@@]12CC[C@H]3[C@H](C)CC[C@@H]4CCO[C@H](O1)[C@]34OO2	169359625	QHBLGESMTKZKPT-RGGMIXCSSA-N	296.407	3.649	50	1	CHGF	
C1CCCC2(CC1)OOC1(CCCCCC1)OO2	44306468	XOEPSMLRYLMPGL-UHFFFAOYSA-N	256.342	3.997	50	1	CHGF	
COC(C)(C)[C@@H](Br)c1nc2ccc(C)cc2[nH]1	586971003	JWBOLKVGDKNVCH-NSHDSACASA-N	297.196	3.732	50	1	CHGF	
CO[C@@H]1O[C@]2(c3ccccc3)CC[C@H]3CCCC[C@@]31OO2	38153517	GIMGMFKRENMUJG-MWQQHZPXSA-N	290.359	3.513	50	1	CHGF	
N#Cc1ccc2c(C(=O)CCCCCl)coc2c1	587278648	UTWLIHCOSNEXHX-UHFFFAOYSA-N	261.708	3.896	50	1	CHGF	
ClC1=C[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl	62238351	MQYAVRUCONBHOR-FNFSYTQISA-N	254.371	3.552	50	1	CHGF	in-vitro
Cc1ccc(/C=C(\C#N)c2nc3c(Cl)ccnc3[nH]2)cc1	587187008	AMFMESQGJATKEF-XYOKQWHBSA-N	294.745	3.984	50	1	CHGF	
O=C1[C@H](c2c[nH]c3ccccc23)N(c2ccccc2)[C@@H]1Cl	16958253	VXADAIHYNVMDPU-RDJZCZTQSA-N	296.757	3.863	50	1	CHGF	
CC(=O)OCc1c(CCCl)c(C)cc2c1CC(C)(C)C2	144581964	WANIATYIDLNRPT-UHFFFAOYSA-N	294.822	3.964	50	1	CHGF	
CC[C@]1(CCl)c2ccc(F)cc2C[C@H]2CCCN21	963101599	DROBWPJVYAIPLE-HIFRSBDPSA-N	267.775	3.690	50	1	CHGF	
CC[C@H](C)c1ccc(NC(=O)N[C@H](C)CCl)cc1	27557889	XJXPTMOBCJYORV-WDEREUQCSA-N	268.788	3.949	50	1	CHGF	
CCO/C(C)=C(/C#N)c1nc(-c2ccc(C#N)cc2)cs1	587921525	BREFGBZYKOQTFI-KAMYIIQDSA-N	295.367	3.973	50	1	CHGF	
CCOP(=O)(CCCCCN=C=S)OCC	1772581005	APCROVHMRRCIPH-UHFFFAOYSA-N	265.315	3.526	50	1	CHGF	
CCC(CC)C[C@@]1(C)C[C@@H](CC)[C@@H](CC(=O)OC)OO1	72113202	SJHALXLXWURAMV-FMKPAKJESA-N	286.412	3.881	50	1	CHGF	
C=C(C#N)[C@H](O)c1cc(-c2ccccc2)cnc1Cl	40828728	VGHFBGUHJQIEAR-AWEZNQCLSA-N	270.719	3.515	50	1	CHGF	
CC(C)Cc1c(CCl)[nH]c2ccc(S(C)(=O)=O)cc12	587648678	FMZCIHDAQXGEES-UHFFFAOYSA-N	299.823	3.509	50	1	CHGF	
C/C(C=O)=C\CC[C@@H](C)CCCC(=O)N1CCCCC1	40422258	MLOHAVGPCWUJMP-VGVSSDJJSA-N	279.424	3.731	50	1	CHGF	
N#CSCCOc1ccc2oc3ccccc3c(=O)c2c1	29546517	AFXJBYLSXXLRTL-UHFFFAOYSA-N	297.335	3.539	50	1	CHGF	
O=C(O)[C@H]1C[C@@H](Cl)C[C@@H](c2ccc3ccccc3c2)O1	95573684	PILIKRSNYASADH-SOUVJXGZSA-N	290.746	3.752	50	1	CHGF	
C/C(C=O)=C\C=C\[C@@]1(C)C=Cc2cc(O)cc(C)c2O1	140513282	PNWHHDRBDNXHRK-GQUMGHQESA-N	270.328	3.566	50	1	CHGF	
Cc1ccnc(-c2nc3cc(N=C=S)ccc3[nH]2)c1	169321320	KIZKSNHIJPHWBI-UHFFFAOYSA-N	266.329	3.668	50	1	CHGF	
CC(C)(C)[C@@H]1OO[C@H]2CCC[C@@](c3ccccc3)(OO1)O2	138903104	ZTNIVRAIMLMSFO-LZWOXQAQSA-N	294.347	3.648	50	1	CHGF	
N#C/C(=C\c1cc(Br)c[nH]1)c1cccc(F)c1	38219518	LSUFOFDZYLAJKH-BJMVGYQFSA-N	291.123	3.980	50	1	CHGF	
c1ccc2cc(SSc3nc[nH]n3)ccc2c1	103211517	OFAZDHXMPCJGCA-UHFFFAOYSA-N	259.359	3.757	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C/C=O)cc1	587905593	AXJDMZMDZPRDDK-NSCUHMNNSA-N	296.753	3.961	50	1	CHGF	
CCCC=C[C@]1(CC)C[C@@H](CC)[C@@H](CC(=O)OC)OO1	2356657028	RQEKRXRNGTYPJC-IIAWOOMASA-N	284.396	3.801	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C\C=O)cc1	587905592	AXJDMZMDZPRDDK-IHWYPQMZSA-N	296.753	3.961	50	1	CHGF	
C[C@H]1CCS/C(=C(/C#N)n2cnc3ccccc32)S1	33488184	WTYSAPWIKGFUQB-NJERVBSYSA-N	287.413	3.945	50	1	CHGF	
C[C@H](CCl)NC(=O)Nc1ccc(C(C)(C)C)cc1	13529588	JQBMQXBCNWNHSG-SNVBAGLBSA-N	268.788	3.733	50	1	CHGF	
C[C@H](CC=CC(C)(C)OO)[C@H]1C=C[C@@](C)(O)CC1	2356551166	SSKGZUZWALCFSO-VNHYZAJKSA-N	254.370	3.554	50	1	CHGF	
CC[C@@]1(CCl)c2ccc(F)cc2C[C@@H]2CCCN21	963101590	DROBWPJVYAIPLE-DZGCQCFKSA-N	267.775	3.690	50	1	CHGF	
O=[S@](Cc1ccccc1)[C@@H](Cl)c1ccccc1	27980981	MIPKFSKQKYONFD-PBHICJAKSA-N	264.777	3.873	50	1	CHGF	
CC(C)Oc1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587008189	LNTUTPPCYYCTHB-VIFPVBQESA-N	273.163	3.869	50	1	CHGF	
CC(C)(F)[C@@H](Br)c1nc2ccccc2[nH]1	587087028	LCXRSVILVTZMDE-VIFPVBQESA-N	271.133	3.747	50	1	CHGF	
CC(C)(F)[C@H](Br)c1nc2ccc(F)cc2[nH]1	587087031	LDCOJQKVFPHMDY-SECBINFHSA-N	289.123	3.886	50	1	CHGF	
Cc1c(F)ccc2c1[C@@]1(CCC[C@@]1(C)CCl)NCC2	962300695	PZHALWLMJMUYOM-JKSUJKDBSA-N	281.802	3.904	50	1	CHGF	
C#CC=CC[C@@H]1O[C@H](C=CC)CCC=C[C@@H]1Cl	2356567015	CRRLQQYAUGBWOO-ILXRZTDVSA-N	250.769	3.853	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2ccnc(Cl)c2[nH]1	587187370	GCXJOIBRQCGQGC-FLIBITNWSA-N	280.718	3.675	50	1	CHGF	
C=C1O[C@@H]2C[C@]3(C)CCCC(=C)[C@]3(OO)C[C@H]2C1=C	2356626142	LZVHNJJABGEJBR-XUWVNRHRSA-N	262.349	3.840	50	1	CHGF	
C[C@@H]1CC[C@H](Br)[C@]23O[C@@H]2C[C@@H]2[C@@H](C2(C)C)[C@]13C	2356839785	LYDJLRQQMUEEQU-JNCLOQOWSA-N	299.252	4.000	50	1	CHGF	
N#CC1=C(c2ccco2)C[C@H](c2ccccc2)NC1=S	168133084	VYVXXHIGDGPOLF-CQSZACIVSA-N	280.352	3.619	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1cccc(CCl)n1	587910572	IHGGEWWLQCGMTM-UHFFFAOYSA-N	292.165	3.882	50	1	CHGF	
O=C(O[C@H]1CCCCC[C@@H]1Br)c1ccccc1	306120677	MIDVRLDOTZEWHR-STQMWFEESA-N	297.192	3.940	50	1	CHGF	
Cc1cc2[nH]c(/C(C#N)=C/c3ccccc3)nc2c(C)n1	587187953	MPJXSPTZPMHKFI-NTEUORMPSA-N	274.327	3.639	50	1	CHGF	
O=C(NN=C1CCCCC1)c1ccc(C(F)(F)F)cc1	1857762917	LGIQUMAIHQXRMX-UHFFFAOYSA-N	284.281	3.755	50	1	CHGF	
Cc1ccc2nc(/C=C\CBr)[nH]c2c1C	586973633	MLXPNMFBENYXLS-ARJAWSKDSA-N	265.154	3.588	50	1	CHGF	
CC1=C(OCCCCCBr)[C@@H](C)SC1=O	28130304	GOOZHOAFRCBNNK-SECBINFHSA-N	293.226	3.504	50	1	CHGF	
N#CSc1ccc2[nH]c3cnc(SC#N)cc3c2c1	36088257	YIEZCRQGKBKVOZ-UHFFFAOYSA-N	282.353	3.862	50	1	CHGF	
CCCCCC[C@H](C)NNC(=O)c1cc2ccccc2[nH]1	75252830	WWKDYTWAZRQRFX-ZDUSSCGKSA-N	287.407	3.761	50	1	CHGF	
C=C(COC(C)=O)[C@@H]1CC[C@]2(C)CCCC(=C)[C@]2(OO)C1	2356686595	LNEUWEJACIMQJG-IXDOHACOSA-N	294.391	3.881	50	1	CHGF	
Cc1ccc(/C=C/C=N/NC(=O)c2ccc(F)cc2)cc1	103219426	QCZAOCPBMPQBRN-JJVAODBKSA-N	282.318	3.563	50	1	CHGF	
Cc1cccc(/C=N/NC(=O)Nc2c(C)cccc2C)c1	149716357	YQQKYWUFJZHGPX-WOJGMQOQSA-N	281.359	3.767	50	1	CHGF	
COC(=O)[C@H](Cl)c1[nH]c2c(C)cc(Cl)cc2c1C	587624035	WOHQHFNJFSNZJW-SNVBAGLBSA-N	286.158	3.891	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(C)nc(C)c3[nH]2)cc1	587187653	KPLZTCWOIPHSIU-DHDCSXOGSA-N	288.354	3.947	50	1	CHGF	
C[C@H](Cl)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587499254	SCTRLEGSDVWBOU-MGPLVRAMSA-N	278.779	3.917	50	1	CHGF	
O=C(N/N=C\c1cccc2ccccc12)Nc1ccccc1	31861845	GQWOEGOKMIPXJO-UYRXBGFRSA-N	289.338	3.995	50	1	CHGF	
CC1=C(C/C=N/NC(=O)c2ccccn2)C(C)(C)CCC1	95808742	WBZFXZBSGOLCRK-XDHOZWIPSA-N	285.391	3.714	50	1	CHGF	
CO[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C)/C1=C/C#N	195352532	CFEAXJCRRNTENK-MPKNTLMZSA-N	297.471	3.608	50	1	CHGF	
CCCC[C@H](O)c1cccc(NC(=O)NCCCCl)c1	53298775	DCFLFBRXBHWARX-AWEZNQCLSA-N	298.814	3.661	50	1	CHGF	
Cc1cc(C)c2[nH]c([C@H](C)Br)nc2c1	587007546	AGZZAVBACXEPSM-QMMMGPOBSA-N	253.143	3.636	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(C#N)cc3[nH]2)cc1	587188871	XVZYXRCQJSJAJA-NVNXTCNLSA-N	284.322	3.807	50	1	CHGF	
C[C@@](Cl)(CF)[C@H](O)CC/C(=C/F)[C@H](Cl)CF	238746601	SZGRSTWLPPKCMI-VIGODVGDSA-N	279.129	3.525	50	1	CHGF	
BrC/C=C\c1nc2ccc3c(c2[nH]1)CCCC3	586973516	KYVWPECLSFTPMB-UTCJRWHESA-N	291.192	3.850	50	1	CHGF	
C=C1C(C)=C(C#N)C(=O)N1c1c(C)cc(Cl)cc1C	64491969	IYQNTFMXCSKPKJ-UHFFFAOYSA-N	272.735	3.657	50	1	CHGF	
C[C@@H]1C(C#N)=C(SCC#N)N=C2CC(C)(C)CC(O)=C21	103524224	HJGVQQOBJVOYAF-SECBINFHSA-N	287.388	3.701	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@@](C)([C@@H](C)Cl)CC2=O	587459223	NINJBLAHCXUXIB-RFAUZJTJSA-N	282.767	3.696	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1cccnc1CCl	587903526	SVRIOAZGKCXCKX-UHFFFAOYSA-N	292.165	3.882	50	1	CHGF	
CC(C)CCc1ccc(NC(=O)NCCCl)cc1	27769543	IRBBDBBVBYWWBD-UHFFFAOYSA-N	268.788	3.636	50	1	CHGF	
CC(C)(F)[C@@H](Br)c1nc2ccc(F)cc2[nH]1	587087042	LDCOJQKVFPHMDY-VIFPVBQESA-N	289.123	3.886	50	1	CHGF	
O=C=Nc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1	587212404	IBCMJTJVKSRODB-UHFFFAOYSA-N	272.307	3.968	50	1	CHGF	
Cc1ccc([C@H]2[C@H](Cl)C(=O)N2c2ccc(C)cc2)cc1	96939284	JLXOXBBJCAPXKP-HOTGVXAUSA-N	285.774	3.999	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@](C)(CCCl)CC2=O	587461796	SYKMURYHVLKGLN-OAHLLOKOSA-N	282.767	3.698	50	1	CHGF	
N#C/C(C(=O)Nc1ccc(-c2ccco2)cc1)=C(/O)C1CC1	100785037	ABEKOEKMOABPKU-PEZBUJJGSA-N	294.310	3.631	50	1	CHGF	
C/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccccc1O	28524999	VPLPUJUIQDRZGS-CPNJWEJPSA-N	297.358	3.555	50	1	CHGF	
CO[C@H]1O[C@]2(c3ccccc3)CC[C@H]3CCCC[C@]13OO2	38153503	GIMGMFKRENMUJG-XLNGHYISSA-N	290.359	3.513	50	1	CHGF	
CC1=C/C(=N\NC(N)=O)C[C@@H](C)[C@]12CCC(=C(C)C)C2	238733203	NCDZWAGHXQEPDB-FWCNVYQYSA-N	275.396	3.504	50	1	CHGF	
Cc1ccnc2c1CCN[C@]2(C)c1ccc(N=C=S)cc1	963068498	LOKQFOYQAUFMDZ-QGZVFWFLSA-N	295.411	3.534	50	1	CHGF	
CC1(C)[C@H]2CC[C@H](C2)[C@@]1(C)/N=C1\O[C@@H](CCl)CS1	169686805	WOZMOUDIKWPRNW-RMQWJMQNSA-N	287.856	3.928	50	1	CHGF	
Cc1ccc(-c2ccc(C#C[C@@H](O)CCl)s2)s1	14590525	BAEGSJWLQVCTIK-SNVBAGLBSA-N	282.817	3.736	50	1	CHGF	
Cc1cc(C)c2[nH]c(CCCCBr)nc2c1	586972525	VXNZZENWXUBBCA-UHFFFAOYSA-N	281.197	3.897	50	1	CHGF	
C[C@H](Br)c1nc2c(Cl)cnc(Cl)c2[nH]1	587008202	JWYDULWNSNFWHP-VKHMYHEASA-N	294.967	3.721	50	1	CHGF	
CCCC[C@H](CC)COC(=O)NCCCCCCN=C=O	38611960	BKSYWSWWJYBIRP-HNNXBMFYSA-N	298.427	3.825	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1cccc(/C=C\C=O)c1	587904609	RTDTVSLSWPDPRF-UTCJRWHESA-N	296.753	3.961	50	1	CHGF	
C=C1[C@H](C)C[C@H]2C[C@@]1(C)CCC1=C[C@H](OO)O[C@@]12OC	2356522070	VZINIQPADMOWHP-AFJPYQPYSA-N	280.364	3.504	50	1	CHGF	
C[C@]12CC[C@H]3[C@@H](C(C=O)=C4C=CCC[C@@]43C)[C@@H]1CC[C@H]2O	169355070	FFKFXLVAOGMGIV-XEZGLNCPSA-N	286.415	3.655	50	3	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(CC(C)C)O2	587372093	JKOCEUXNDRTWBK-HNNXBMFYSA-N	281.783	3.566	50	1	CHGF	
N#CSCCOc1ccc2c(c1)[nH]c1ccccc12	27311238	QRVRABYOSPVHCI-UHFFFAOYSA-N	268.341	3.914	50	1	CHGF	
C#CC=CC[C@@H]1O[C@H](CC)C=CC=CC[C@H]1Cl	2356766265	SMJVVUACAPVPDN-KFWWJZLASA-N	250.769	3.853	50	1	CHGF	
COc1cc2nc(/C(C#N)=C/c3ccccc3)[nH]c2cc1F	587187705	JXIHRCCGEHCHRG-KPKJPENVSA-N	293.301	3.775	50	1	CHGF	
C=C1[C@H](C)C[C@H]2C[C@@]1(C)CCC1=C[C@@H](OO)O[C@@]12OC	2356522073	VZINIQPADMOWHP-XNNBJJOUSA-N	280.364	3.504	50	1	CHGF	
Cc1ccc(NC(=O)N/N=C/c2ccccc2Cl)cc1	103170278	ALKRUXPMCCPSCO-LICLKQGHSA-N	287.750	3.804	50	1	CHGF	
CCCC[C@]1(CC)C[C@@H](CC)[C@H](CC(=O)O)OO1	42876025	XVBNSADIMCHWSG-MBNYWOFBSA-N	258.358	3.547	50	1	CHGF	
C[C@H](Br)c1nc2cc(Cl)c(F)cc2[nH]1	587007570	ANVKRIHAERNDLM-BYPYZUCNSA-N	277.524	3.811	50	1	CHGF	
C=C(c1ccc(Cl)cc1)[C@H]1COC2(CCCC2)OO1	43099925	HOXCNVFREUIRBC-CQSZACIVSA-N	280.751	3.971	50	1	CHGF	
[N-]=[N+]=NCC1CCC2(CC1)OOC1(CCCCC1)OO2	43620441	HLTXKYHSAJBZHX-UHFFFAOYSA-N	283.328	3.754	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@]1(CCC[C@H]1Cl)CC2=O	587463601	YXFXMYWQUWBGPL-GDBMZVCRSA-N	294.778	3.840	50	1	CHGF	
CN1Cc2ccccc2[C@@H](c2ccc3n[nH]cc3c2)[C@@H]1Cl	1772629220	QZPLEAFLOSWGNS-IAGOWNOFSA-N	297.789	3.705	50	1	CHGF	
C=C1CC[C@H](Br)C(C)(C)[C@@H]1C=CC(C)=O	2356669035	LEMBBCFARBQZEU-NEPJUHHUSA-N	271.198	3.888	50	1	CHGF	
CCC/C=C/[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1	85964715	NPPFTXZITDOXDC-SBAGYMOZSA-N	270.369	3.713	50	1	CHGF	
Fc1cc(Cl)cc2nc([C@@H](Cl)CCl)[nH]c12	587007323	BYPCQGOEQAXNFK-YFKPBYRVSA-N	267.518	3.874	50	1	CHGF	
CCOC(=O)N/N=C(/c1ccccc1)C1CCCCC1	5862961	TZUXOPOSMOFVSL-ICFOKQHNSA-N	274.364	3.717	50	3	CHGF	
CC(C)=C1CCC2=CC(=NNC(N)=O)C[C@H](C)[C@@]2(C)C1	2356428264	DRKYPPUTTSCVIH-MEDUHNTESA-N	275.396	3.504	50	1	CHGF	
COc1ccc2c(c1)c(/C(C#N)=C/c1cccnc1)cn2C	217036660	ZRXYLTUVRFUKNB-RIYZIHGNSA-N	289.338	3.646	50	1	CHGF	
CC(C)(CCl)C(=O)c1coc2cc(C#N)ccc12	587277903	HNPOEHYTBBLFJH-UHFFFAOYSA-N	261.708	3.752	50	1	CHGF	
c1ccc(C2OOC3(CCCCCC3)OO2)cc1	44146239	CCCPCCJCRFZPAO-UHFFFAOYSA-N	250.294	3.646	50	1	CHGF	
C=CCSSc1nc2cc(OC)ccc2o1	1772597410	JBKAAPFIDWPZQP-UHFFFAOYSA-N	253.348	3.763	50	1	CHGF	
CCCC[C@@H](CC)COC(=O)NCCCCCCN=C=O	38611959	BKSYWSWWJYBIRP-OAHLLOKOSA-N	298.427	3.825	50	1	CHGF	
CO/C(O)=C1\C(C)=NC(C)=C(C#N)[C@@H]1c1cccs1	104079082	GGLDEBPYTCLFKR-MNWMYKRDSA-N	274.345	3.520	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCC[C@]1(C)CCl)O2	587376728	SZWCBQKZGSDMPW-CVEARBPZSA-N	293.794	3.710	50	1	CHGF	
Oc1ccc(N(CCCl)CCCl)c2c1CCCC2	27556274	PLUYKGDGBVTNTO-UHFFFAOYSA-N	288.218	3.555	50	1	CHGF	
C=CCc1c(CCl)[nH]c2cc([N+](=O)[O-])ccc12	587643685	IKVVEUVYYGHTQK-UHFFFAOYSA-N	250.685	3.543	50	1	CHGF	
Cc1ccc([C@]2(C)C[C@H](O)[C@H](Br)C2(C)C)cc1	2356796943	NQFHUQWYFCXZHJ-YDHLFZDLSA-N	297.236	3.807	50	1	CHGF	
Cc1nc(SSc2ccc(Cl)cc2)n[nH]1	103213038	ZIWJLGYMMGZNMF-UHFFFAOYSA-N	257.771	3.566	50	1	CHGF	
N#C/C(C(=O)c1ccc(F)cc1)=C1\Nc2ccccc2S1	104011218	RWCSXUKJYRWCRX-VBKFSLOCSA-N	296.326	3.961	50	3	CHGF	
COc1ccc([C@]2(OC)C=CC3(CCCCC3)OO2)cc1	38158557	XSSZFBIEFDDUFA-KRWDZBQOSA-N	290.359	3.715	50	1	CHGF	
COc1cc2nc([C@H](C)Br)[nH]c2cc1Cl	587009057	UHDMTUCEHDMROM-YFKPBYRVSA-N	289.560	3.681	50	1	CHGF	
C/C(C=O)=C\CC[C@H](C)CCCC(=O)N1CCCCC1	40422260	MLOHAVGPCWUJMP-BMANGOCTSA-N	279.424	3.731	50	1	CHGF	
[C-]#[N+]C1=C(C)Nc2oncc2[C@@H]1c1ccc2n[nH]c(C)c2c1	473182932	AWQHXAVNPINXQJ-AWEZNQCLSA-N	291.314	3.568	50	1	CHGF	
N#Cc1ccc2c(C(=O)c3cccc(N=C=O)c3)coc2c1	587279123	NNGPWBQOUJIPBS-UHFFFAOYSA-N	288.262	3.503	50	1	CHGF	
O=[S@@]1Nc2c(Cl)cc(Cl)c(Cl)c2S1	6495130	JKKJZIMNUPVVMA-CYBMUJFWSA-N	274.581	3.743	50	1	CHGF	
CCOC(=O)N/N=C\c1ccc(Oc2ccccc2)cc1	35198283	PGRGHDKSKHFSFM-ATVHPVEESA-N	284.315	3.559	50	1	CHGF	
CC(C)(F)[C@H](Br)c1nc2cccc(F)c2[nH]1	587087641	SGWKHXGCIAKPPB-SECBINFHSA-N	289.123	3.886	50	1	CHGF	
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC(C=O)=C2O	84796196	UQDNZQNADKRMEN-DWRORGKVSA-N	298.382	3.869	50	1	CHGF	
Fc1cc(F)c2[nH]c(CCCCBr)nc2c1	586972021	CCRXIGOKCYPADP-UHFFFAOYSA-N	289.123	3.559	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(O)cc3[nH]2)cc1	587188148	OYUHUGMRUSITRB-JYRVWZFOSA-N	275.311	3.641	50	1	CHGF	
COc1cccc2[nH]cc(/C(C#N)=C/c3cccnc3)c12	145032801	YEKNWHPJYYLTRW-MDWZMJQESA-N	275.311	3.636	50	1	CHGF	
O=C(Nc1cccc(-c2nccs2)c1)C(Cl)Cl	95558477	BLMPVYQSAVPRRN-UHFFFAOYSA-N	287.171	3.552	50	1	CHGF	
Cc1ccc([C@H]2[C@@H](Cl)C(=O)N2c2ccc(C)cc2)cc1	96939286	JLXOXBBJCAPXKP-CVEARBPZSA-N	285.774	3.999	50	1	CHGF	
COc1cc2nc(/C(C#N)=C/c3ccccc3)[nH]c2cc1C	587186946	BEHQDJMTSYZJSJ-NTEUORMPSA-N	289.338	3.944	50	1	CHGF	
Fc1cccc2c1[C@@](CCl)(C1CC1)N1CCC[C@H]1C2	963116050	WQJWRANWXWIVAJ-XJKSGUPXSA-N	279.786	3.690	50	1	CHGF	
COc1ccc(C(C#N)=Cc2cccc(OC)c2OC)cc1	1857741983	SLBSTCSDSLOBHC-UHFFFAOYSA-N	295.338	3.777	50	1	CHGF	
N#C/C(=C\c1ccc(Cl)cc1)n1nnc2ccccc21	6584436	JXYDZACRWUCWDD-UKTHLTGXSA-N	280.718	3.606	50	1	CHGF	
C/C(=N\NC(=O)Nc1c(C)cccc1C)c1ccccc1	28525819	KSXKJGIFILUDRB-XMHGGMMESA-N	281.359	3.849	50	1	CHGF	
O/N=C(/C(Cl)=C(Cl)Cl)C(Cl)Cl	5941766	VNCUOSHBYVGDSR-SGAXSIHGSA-N	257.331	3.506	50	1	CHGF	
OC[C@@H]1C[C@H](Cl)C[C@H](c2cccc3ccccc23)O1	96914016	NMMHTENBWABMAM-HEHGZKQESA-N	276.763	3.660	50	1	CHGF	
C=C1C(CC(C)C)=C(C#N)C(=O)N1c1ccccc1C	64510695	FWXFUCKWJJRCGB-UHFFFAOYSA-N	266.344	3.722	50	1	CHGF	
CC=CCC[C@H](C[C@@H](C)CCC)S[SH](=O)=O	2356841194	NFOAPUAMTINMMO-NWDGAFQWSA-N	264.456	3.797	50	1	CHGF	
COC(=O)[C@@H](Cl)c1[nH]c2ccc(F)c(Cl)c2c1C	587628070	HCIOKJHVRKAFKD-JTQLQIEISA-N	290.121	3.722	50	1	CHGF	
Cc1[nH]c2cc(F)ccc2c1CCBr	587633008	VUUWOMIUNJYQLV-UHFFFAOYSA-N	256.118	3.553	50	1	CHGF	
Cc1coc2c1[C@](C)(OO)C1=C(CCC[C@@H]1C)C2=O	85879980	NAOKEFZJWMYSRS-VXJOIVPMSA-N	262.305	3.606	50	1	CHGF	
CC(C)Cc1c(CCl)[nH]c2c(C(=O)O)cccc12	587638771	PRAHYHFLRGYCKR-UHFFFAOYSA-N	265.740	3.803	50	1	CHGF	
BrC/C=C/c1nc2cnc3ccccc3c2[nH]1	586974297	VCOGQARPDRLLFT-ZZXKWVIFSA-N	288.148	3.519	50	1	CHGF	
Cc1cc2nc([C@H](C)Br)[nH]c2cc1C	587008088	HBOXSQZHWHPAPV-QMMMGPOBSA-N	253.143	3.636	50	1	CHGF	
COc1cccc2nc(/C(C#N)=C\c3ccccc3)[nH]c12	587188435	QYNDCEQBELNWHB-RAXLEYEMSA-N	275.311	3.636	50	1	CHGF	
N#CSCCOc1ccc(Cc2ccccc2)cc1	29327723	NAGNRVGRGUQKMV-UHFFFAOYSA-N	269.369	3.870	50	1	CHGF	
N#CC(C#N)=C1C(=O)c2c3ccccc3cc3cccc1c23	1862415	LBTRQZNGKWXTEH-UHFFFAOYSA-N	280.286	3.990	50	1	CHGF	
N#CC1=C(c2ccco2)C[C@@H](c2ccccc2)NC1=S	168132980	VYVXXHIGDGPOLF-AWEZNQCLSA-N	280.352	3.619	50	1	CHGF	
C#CC=CC[C@@H]1O[C@@H](C=CC)CCC=C[C@@H]1Cl	2356567017	CRRLQQYAUGBWOO-KKUMJFAQSA-N	250.769	3.853	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2cccc([N+](=O)[O-])c2[nH]1	587187937	MIZDDSJHRXPQJG-FMIVXFBMSA-N	290.282	3.535	50	1	CHGF	
N#C/C(=C\c1ccc2ccccc2c1)n1nnc2cnccc21	1857632836	KQPNQONWAZFROJ-MHWRWJLKSA-N	297.321	3.501	50	1	CHGF	
CCO[P@@](=O)(F)/C=C/c1cc(OC)c(O)c(OC)c1	43356673	CKYUNJCGRJIINA-ZMBJWTFHSA-N	290.227	3.579	50	1	CHGF	
COC(=O)c1[nH]c2cc(Cl)c(F)cc2c1CCCl	587628403	OCCLIYDSTAWEJU-UHFFFAOYSA-N	290.121	3.528	50	1	CHGF	
C[C@@]12CCC=CC1=C(C=O)[C@@H]1[C@@H]3CC[C@H](O)[C@]3(C)CC[C@H]12	17377724	FFKFXLVAOGMGIV-PKRLLGJHSA-N	286.415	3.655	50	1	CHGF	
Cc1ccc(-c2nc3ccc(NC(=O)CCl)cc3[nH]2)cc1	72107445	NAMMFALAYMFCHU-UHFFFAOYSA-N	299.761	3.716	50	1	CHGF	
O=C(CCC1CCCCC1)N/N=C\c1ccc(F)cc1	103167753	RFMKLQOFNYLANU-PDGQHHTCSA-N	276.355	3.636	50	1	CHGF	
O=CC1=C(Cl)c2cc(Br)ccc2SC1	1857650252	YOXVABJVWLJOEO-UHFFFAOYSA-N	289.581	3.704	50	1	CHGF	
COC(C)(C)[C@@H](Br)c1nc2cccc(C)c2[nH]1	586970777	GPBQIGOPAYVKMF-NSHDSACASA-N	297.196	3.732	50	1	CHGF	
C=C[C@@]1(C)CC[C@H]2[C@H](C)/C(=C/C=O)O[C@H]2[C@@H]1C(=C)C	238774162	VASHPTITBFOCQP-HYTASWGSSA-N	260.377	3.899	50	1	CHGF	
Cc1ccc(C)c2[nH]c([C@H](C)Br)nc12	587009044	TYOBUAXFUZPTTJ-QMMMGPOBSA-N	253.143	3.636	50	1	CHGF	
O=C1C[C@@](CCl)(C2CC2)Oc2c1ccc1c2CCCC1	587496761	FMACNRKVQUQMEX-QGZVFWFLSA-N	290.790	3.918	50	1	CHGF	
C1CCC2(CC1)OOC1(O2)C2CCCC1CCC2	64549349	UGFOWIVQBMFVOE-UHFFFAOYSA-N	252.354	3.922	50	1	CHGF	
CCO[P@@](=O)(F)/C=C/c1ccc(O)c(OC)c1	43356665	OQRYVZWUEIPNDQ-DKRLNXSXSA-N	260.201	3.571	50	1	CHGF	
CC(C)(C)c1ccc2nc(/C=C\CBr)[nH]c2n1	586974790	ZWEQWNZUZIHAGF-PLNGDYQASA-N	294.196	3.664	50	1	CHGF	
C=CC1=C(C)[C@@H]2CC[C@@H](C)[C@@H]3CC[C@]4(C)OO[C@@]23[C@H](O1)O4	1911584034	DOCLVDQQLMURDL-DGUCZMLGSA-N	292.375	3.692	50	1	CHGF	
CC(C)COC(C)(OCC(C)C)C(Cl)Cl	103204170	WEUBRWQKPGRMIJ-UHFFFAOYSA-N	257.201	3.852	50	1	CHGF	
CC(C)c1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-]	1857649083	YXQIORVSRCHODD-UHFFFAOYSA-N	276.119	3.705	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(C#N)cc3[nH]2)cc1	587188873	XVZYXRCQJSJAJA-OVCLIPMQSA-N	284.322	3.807	50	1	CHGF	
CO[C@@]1(c2ccccc2)C=CC2(CCCCC2)OO1	38158528	ATYVVNAVWFKUCX-INIZCTEOSA-N	260.333	3.707	50	1	CHGF	
COc1ccc(/C(C#N)=C/c2cc(OC)ccc2OC)cc1	13560697	HIZRJOUYMUFYHL-XNTDXEJSSA-N	295.338	3.777	50	1	CHGF	
CC(C)c1ccccc1[C@H]1C[C@]2(C)CCO[C@@H]2OO1	72114335	QXJSOTFABRWAGY-OAGGEKHMSA-N	262.349	3.956	50	1	CHGF	
Clc1cccc2nc(CCCCBr)[nH]c12	586972664	YZKKTQNKMUYGJF-UHFFFAOYSA-N	287.588	3.934	50	1	CHGF	
BrC/C=C\c1nc2ccc3ncccc3c2[nH]1	586974402	WDGDEYCYAGMNFA-RJRFIUFISA-N	288.148	3.519	50	1	CHGF	
Cc1c([C@H](C)Br)[nH]c2cccc([N+](=O)[O-])c12	587643932	KSKKRJUCGRKQKY-ZETCQYMHSA-N	283.125	3.840	50	1	CHGF	
CC(=O)O[C@@H]1CCC(C)=CCCC(C=O)=C[C@H]2C[C@@]21C	2356443019	YFWZAYJNGCRZLG-BBWFWOEESA-N	276.376	3.590	50	1	CHGF	
N=NCCCc1ccc(N(CCCl)CCCl)cc1	64454242	OIGXVOWENLKVLV-UHFFFAOYSA-N	288.222	3.934	50	1	CHGF	
CC(C)(C)C1CCC2(CC1)OOC1(CCC(CN)CC1)O2	43569362	KJRZMAWGZLNCBL-UHFFFAOYSA-N	297.439	3.743	50	1	CHGF	
Cc1ccccc1NNC(=O)C1(c2ccccc2)CCCC1	40953119	BOGLLVRKDUUUDG-UHFFFAOYSA-N	294.398	3.950	50	1	CHGF	
Fc1ccc2nc(CCCCBr)[nH]c2c1F	586971962	AXYLVRAHRIORPT-UHFFFAOYSA-N	289.123	3.559	50	1	CHGF	
S=C=Nc1ccc2oc(-c3cccnc3)nc2c1	28089134	GJZATMSGZRHURS-UHFFFAOYSA-N	253.286	3.624	50	1	CHGF	
N#CC1=C(C2CC2)C[C@H](c2ccccc2)[C@@H](C#N)C1=N	17457743	YOINPERVOQYVSS-UKRRQHHQSA-N	261.328	3.564	50	1	CHGF	
CCOC(=O)[C@@H](CCCBr)c1ccccc1	28567565	FGGBBRGHOVLLJV-LBPRGKRZSA-N	285.181	3.508	50	1	CHGF	
C=C1CC[C@H](C(C)C)C=C[C@](C)(O)CC[C@@H]1OO	2356656523	IYQPDCHHTWJQQK-KKUMJFAQSA-N	254.370	3.554	50	1	CHGF	
[C-]#[N+]Cc1c(C)nc2c(OCc3ccccc3)cccn12	55646873	KVOFEFKCFXCVFD-UHFFFAOYSA-N	277.327	3.641	50	1	CHGF	
C=C1C[C@@]23C=CC4=C(C=O)C(=O)CC[C@@]4(C)[C@@H]2CC[C@@H]1C3	14488672	UBOLFKFUWUMQQO-VUKOWNLVSA-N	282.383	3.784	50	1	CHGF	
CCO[P@](=O)(CCCCN=C=S)c1ccccc1	1857767850	IIXWJMDHIRJVRQ-QGZVFWFLSA-N	283.333	3.510	50	1	CHGF	
C=C(c1ccc(OC)cc1)[C@H]1COC2(CCCCC2)OO1	43099849	QSCWMJVQKIDVTN-MRXNPFEDSA-N	290.359	3.716	50	1	CHGF	
C=CCN(CC=C)SSN(CC=C)CC=C	84757390	QOAPNAPUYZHROG-UHFFFAOYSA-N	256.440	3.546	50	1	CHGF	
COc1cccc2c(/C(C#N)=C/c3cccnc3)c[nH]c12	217027078	NRLRSCFHUUGFDR-MDWZMJQESA-N	275.311	3.636	50	1	CHGF	
N#C/C(=C/c1ccccc1)CNC(=S)Nc1ccccc1	40565963	IUNKYRBIFCOKBQ-PTNGSMBKSA-N	293.395	3.580	50	1	CHGF	
Cc1cc2nc(/C=C\CBr)[nH]c2cc1C	586972972	DQKIQVPOIDBKGL-ARJAWSKDSA-N	265.154	3.588	50	1	CHGF	
C/C(=C\[C@@H](C)C[C@@H](C)CC(C)C)[C@@H]1CC(=O)OC1=O	38141460	WBRBLKRDTHYRRV-OTSPLWENSA-N	266.381	3.731	50	1	CHGF	
OC[C@H]1C[C@@H](Cl)C[C@@H](c2cccc3ccccc23)O1	95575332	NMMHTENBWABMAM-IOASZLSFSA-N	276.763	3.660	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587188550	SPUOLCRFOJJSTD-WQLSENKSSA-N	290.282	3.535	50	1	CHGF	
Cc1c(CBr)nc2cccc3c2c1CC3	587208160	MJWUYRNFNDFYFB-UHFFFAOYSA-N	262.150	3.537	50	1	CHGF	
Cc1[nH]c2ccc(F)c(Cl)c2c1NC(=O)[C@@H](C)Cl	587628675	RPVYGEOGCDZKOV-RXMQYKEDSA-N	289.137	3.835	50	1	CHGF	
C/C(=N\NC(=O)c1ccccc1)[C@H]1[C@H]2C=C[C@@H](C2)C1(C)C	102244483	XJDPPLAEDJQYHJ-OBCIFAMGSA-N	282.387	3.641	50	3	CHGF	
O=C(N/N=C/c1ccccc1Cl)c1ccc(Cl)s1	355712	MQCOWVDNXYVPAR-VIZOYTHASA-N	299.182	3.819	50	1	CHGF	
CSc1ccc2nc(/C=C\CBr)[nH]c2c1	586974656	YCXWYGMLPNJPDC-IHWYPQMZSA-N	283.194	3.693	50	1	CHGF	
COc1ccc(Cl)cc1C#C/C=C/CBr	587898093	FGUJIFICWNLSLJ-DUXPYHPUSA-N	285.568	3.651	50	1	CHGF	
CC(C)=CC[C@H]1C(=O)c2ccccc2C(=O)[C@H]1Cl	101754336	KFKDAHTWSRSJSZ-OLZOCXBDSA-N	262.736	3.646	50	1	CHGF	
O=[N+]([O-])c1cc2nc([C@H](Cl)CCl)[nH]c2cc1Cl	587007525	FELWUTOLMVBLDC-RXMQYKEDSA-N	294.525	3.643	50	1	CHGF	
C=C1[C@H]2CC[C@@]13[C@H](C)C(=O)[C@H](Br)[C@@H](C)[C@]3(C)C2	14861088	XZRLMXNBJHJEMX-FYPHCDFOSA-N	297.236	3.967	50	1	CHGF	
CC(C)C[C@@]12CC[C@H]3[C@H](C)CC[C@H]4CCO[C@@H](O1)[C@@]43OO2	195320155	QHBLGESMTKZKPT-LGNVQCELSA-N	296.407	3.649	50	1	CHGF	
COc1ccc(Cl)cc1C#C/C(C=O)=C\c1ccccc1	587898493	LEWSFMQWHTYSCH-RVDMUPIBSA-N	296.753	3.983	50	1	CHGF	
C=C[C@](C)(Cl)[C@H](Cl)/C=C/C(C=O)=C/Cl	38261898	VUMGFDOJOXNAHX-HDFFBWJMSA-N	253.556	3.655	50	1	CHGF	
Cc1cc([C@H](Br)CN(C)C)ccc1Cl	169345648	QKPHXQLQYQHPQN-SNVBAGLBSA-N	276.605	3.646	50	1	CHGF	
Cc1[nH]c2cccc([N+](=O)[O-])c2c1CCCCl	587644937	RGXMPRBTZCPQNQ-UHFFFAOYSA-N	252.701	3.556	50	1	CHGF	
c1ccc(SSc2n[nH]c(-c3ccncc3)n2)cc1	103209937	XDVFLNLYKRFBJZ-UHFFFAOYSA-N	286.385	3.666	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(Cl)cnc3[nH]2)cc1	587187650	KNVHZLCJCVINML-SDQBBNPISA-N	294.745	3.984	50	1	CHGF	
N#C/C(=C\c1cccs1)c1nc2cc([N+](=O)[O-])ccc2[nH]1	76538423	KJKFBQBMADNYED-RMKNXTFCSA-N	296.311	3.597	50	1	CHGF	
COc1cccc(/C(=C/C#N)c2cc(OC)cc(OC)c2)c1	84544583	IWKUKVMCOXGYJC-WSVATBPTSA-N	295.338	3.668	50	1	CHGF	
CC1=C(c2ccccc2)C(=O)O[C@H]2C[C@H](Cl)CC[C@H]12	13864266	MBRKXOAKUNDRJZ-MCIONIFRSA-N	276.763	3.793	50	1	CHGF	
COc1cccc(/C(=C\C#N)c2ccc(OC)c(OC)c2)c1	84544524	MKZVRIBEBCVKCP-CXUHLZMHSA-N	295.338	3.668	50	1	CHGF	
CC(C)(C)[C@H]1CC[C@H](NC(=O)N(CCCl)N=O)CC1	299856515	JGVZJEBTNOTFHD-XYPYZODXSA-N	289.807	3.523	50	1	CHGF	
C=CCc1cccc2nc(/C=C/CBr)[nH]c12	586974182	SDYSAAZQRKRAEL-XBXARRHUSA-N	277.165	3.700	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@]1(CCC[C@@H]1Cl)CC2=O	587463606	YXFXMYWQUWBGPL-GOEBONIOSA-N	294.778	3.840	50	1	CHGF	
C#CC=CC[C@@H]1O[C@@H](C=CC)CCC=C[C@H]1Cl	2356567018	CRRLQQYAUGBWOO-ZNMIVQPWSA-N	250.769	3.853	50	1	CHGF	
Cc1ccc2nc([C@H](C)Br)[nH]c2c1C	587008258	KRAFITCBMIAFPB-QMMMGPOBSA-N	253.143	3.636	50	1	CHGF	
C[C@H](Br)c1nc2ccc3ncccc3c2[nH]1	587009186	WCFHQLALEYQROT-ZETCQYMHSA-N	276.137	3.567	50	1	CHGF	
CCCCCCCCCCC1=C(C)C(=O)OC1=O	98085066	XNLXHWJORBOFTN-UHFFFAOYSA-N	252.354	3.917	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1cncc(CCl)c1	587908014	KHUMYTFPCMKGDX-UHFFFAOYSA-N	292.165	3.882	50	1	CHGF	
CCC(CC)[C@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587374355	XGFJQNSQJKZKLS-MRXNPFEDSA-N	295.810	3.956	50	1	CHGF	
C[C@]12CC[C@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(C=O)=C2O	84796198	UQDNZQNADKRMEN-ZMMAXQRCSA-N	298.382	3.869	50	1	CHGF	
C[C@@]12CC[C@H]3CC[C@@](C)(c4ccccc4)C[C@]3(CO1)OO2	43274212	KOFLPYINRCSJDN-BRSBDYLESA-N	288.387	3.972	50	1	CHGF	
C#CC=CC[C@@H]1O[C@@H](CC)C=CCC=C[C@H]1Cl	2356701009	PKTNVTYQIJJMGM-ZNMIVQPWSA-N	250.769	3.853	50	1	CHGF	
CC[C@@H](COc1ccccc1)O[P@@](C)(=O)Cl	53683146	YEIXDWIEYXZUBR-MGPLVRAMSA-N	262.673	3.922	50	1	CHGF	in-vivo
CC/C=C/[C@]1(CC)C[C@@H](CC)[C@@H](CC(=O)OCC)OO1	257441199	HZBLNAHIQCGRAY-KLEQCHSNSA-N	284.396	3.801	50	1	CHGF	
CC(C)Oc1ccc2nc(/C=C\CBr)[nH]c2c1	586974386	WBEGPLKDZPOWOZ-ARJAWSKDSA-N	295.180	3.758	50	1	CHGF	
CCc1[nH]c2cccc([N+](=O)[O-])c2c1CCBr	587644544	ZPJZFFWKGCKOJD-UHFFFAOYSA-N	297.152	3.576	50	1	CHGF	
C[C@H](Br)c1nc2cc(Cl)nc(Cl)c2[nH]1	587008159	IMBYHGLKOADCBO-VKHMYHEASA-N	294.967	3.721	50	1	CHGF	
CCC/C=C/[C@@]1(CC)C[C@H](CC)[C@H](CC(=O)OC)OO1	85964723	RQEKRXRNGTYPJC-SPENJPFISA-N	284.396	3.801	50	1	CHGF	
Cc1ccc(C)c2[nH]c(/C=C/CBr)nc12	586974523	XIGGPKVTZBPNCO-ONEGZZNKSA-N	265.154	3.588	50	1	CHGF	
ClCCCOc1ccccc1-c1nc2ncccc2[nH]1	13827117	UJRNYHKHPUWWMJ-UHFFFAOYSA-N	287.750	3.633	50	1	CHGF	
CCc1ccc2nc(CCCCBr)[nH]c2c1	586972374	OMLGRZBJLAUODL-UHFFFAOYSA-N	281.197	3.843	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3cccc(O)c3[nH]2)cc1	587188398	RKHPWHHGMZYSFG-UKTHLTGXSA-N	275.311	3.641	50	1	CHGF	
Cc1c(F)ccc2c1[C@]1(CCC[C@]1(C)CCl)NCC2	962300662	PZHALWLMJMUYOM-CVEARBPZSA-N	281.802	3.904	50	1	CHGF	
C=C1C(C)=C(C#N)C(=O)N1c1ccc(Cl)c(Cl)c1	64491887	RKYNOMCYHLFGBA-UHFFFAOYSA-N	279.126	3.694	50	1	CHGF	
CCCC[C@]12CC[C@H]3[C@H](C)CC[C@@H]4CCO[C@@H](O1)[C@]34OO2	195229611	LKUPRIMUUDDING-IFTGGNMHSA-N	296.407	3.793	50	1	CHGF	
CC(C)(C)[C@@H]1CCC[C@H](NC(=O)N(CCCl)N=O)C1	4994115	LTXPNHSMRSFKEW-MNOVXSKESA-N	289.807	3.523	50	1	CHGF	
CC(=O)OCC=C(C=O)CC[C@@H]1C(C)=CCCC1(C)C	2356383230	FBYATBNUYFTTBA-MRXNPFEDSA-N	278.392	3.838	50	1	CHGF	
C=C1CC[C@H](Br)C(C)(C)[C@@H]1/C=C/C(C)=O	238739912	LEMBBCFARBQZEU-JIVBQCDMSA-N	271.198	3.888	50	1	CHGF	
C[C@@]1(CCl)CCc2c1nc1cccc3c1c2CC3	587209262	MDTBPPZWEOEDAL-INIZCTEOSA-N	257.764	3.776	50	1	CHGF	
CC(C)CCOC(=O)/C(C#N)=C/c1cc2ccccc2[nH]1	1772618634	PSLPOMJZWYWNJR-GXDHUFHOSA-N	282.343	3.664	50	1	CHGF	
O=[N+]([O-])c1cccc2[nH]c(CCCl)c(CCl)c12	587644907	QQOLSUAXDOGBEI-UHFFFAOYSA-N	273.119	3.596	50	1	CHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)C#N	584602511	OGDWWJMIGZHVEG-ZSXDVEMLSA-N	297.398	3.503	50	1	CHGF	
C[C@H](Br)c1nc2cnc3ccccc3c2[nH]1	587008628	MXZFSNCEWNKKMD-ZETCQYMHSA-N	276.137	3.567	50	1	CHGF	
Cc1c(CCCCl)[nH]c2cccc([N+](=O)[O-])c12	587644772	NBHXXEIXMIJQKG-UHFFFAOYSA-N	252.701	3.556	50	1	CHGF	
C[C@@H]1CCOc2ccc(C(=O)C(Cl)Cl)cc21	1857765099	UGVJSDLAOMALTF-SSDOTTSWSA-N	259.132	3.559	50	1	CHGF	
CCCC[C@]12CC[C@H]3[C@H](C)CC[C@H]4CCO[C@@H](O1)[C@@]43OO2	195229629	LKUPRIMUUDDING-LGNVQCELSA-N	296.407	3.793	50	1	CHGF	
Clc1ccc2nc(/C=C\CBr)[nH]c2c1	586972736	APHQCRACCDUFOT-UPHRSURJSA-N	271.545	3.624	50	1	CHGF	
COc1cc(OC)cc(/C(C#N)=C/c2ccccc2)c1	1772620480	OGPNVYHVJSBCFZ-OVCLIPMQSA-N	265.312	3.768	50	1	CHGF	
CC1(C)CC(=O)C[C@@]2(C)O[C@]3(C)CC[C@]12C[C@@H]3Cl	238731801	NDZAVQHKUNPCET-MYPMTAMASA-N	270.800	3.701	50	1	CHGF	
O=[N+]([O-])c1ccc2c(C3CC3)c(CBr)[nH]c2c1	587644059	MBCMIZLYVLTBPT-UHFFFAOYSA-N	295.136	3.848	50	1	CHGF	
ClC[C@H](Cl)c1nc2c(Cl)cnc(Cl)c2[nH]1	587008953	SOSWTGMBCXAMTN-VKHMYHEASA-N	284.961	3.783	50	1	CHGF	
CC1(C)[C@H](Br)CC[C@]23C[C@]4(C)C(=O)C[C@]12C[C@@H]43	14854401	PHDVWQDUJGLICU-WDZICOIVSA-N	297.236	3.945	50	1	CHGF	
CC(C)c1cc(O)ccc1N(CCCl)CCCl	27558074	VMCVQDHXYIGFCI-UHFFFAOYSA-N	276.207	3.800	50	1	CHGF	
Cc1cc2oc(-c3ccccn3)nc2cc1N=C=S	28092050	UQDTVWKWKYDCPG-UHFFFAOYSA-N	267.313	3.933	50	1	CHGF	
CC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3	43322415	UPTYPHDYZVEKCN-LTLPSTFDSA-N	296.407	3.647	50	1	CHGF	
CC(=O)O[C@@H]1CCC(C=O)=C[C@@H]2[C@@H](C(C)C)CC[C@]21C	238769337	XXFZLGNJDZQYPL-QBPKDAKJSA-N	278.392	3.526	50	1	CHGF	
N#C/C(=C\c1ccc2ccccc2c1)C(=O)c1ccc[nH]1	95587318	PEPXYNUZWVHALP-LFIBNONCSA-N	272.307	3.958	50	1	CHGF	
O=[N+]([O-])c1ccc2c(CCCl)c(CCl)[nH]c2c1	587644467	FFYLVQFOHBAICC-UHFFFAOYSA-N	273.119	3.596	50	1	CHGF	
CC(C)CN(C(=O)N(CCCl)N=O)C1CCCCC1	26466360	FGLOSLDHZSXSGZ-UHFFFAOYSA-N	289.807	3.619	50	1	CHGF	
Fc1cc2[nH]c(/C=C/CBr)nc2cc1Cl	586973343	IBRJJAUBCPCHJO-OWOJBTEDSA-N	289.535	3.764	50	1	CHGF	
O=CC1=C(Cl)c2ccccc2[C@@H]1c1ccccc1	72171997	HINUPXXCUUFWNC-HNNXBMFYSA-N	254.716	3.981	50	1	CHGF	
CCCCO[C@@H]1Sc2ccccc2[C@@H](O)[C@H]1Cl	103182669	RFAZUNBQCNNIIB-JHJVBQTASA-N	272.797	3.576	50	1	CHGF	
CCc1[nH]c2cc(F)ccc2c1CCBr	587632778	PQSJLCJMFAEUIY-UHFFFAOYSA-N	270.145	3.807	50	1	CHGF	
CC[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587497765	KUPRXCAYZPGFGC-INIZCTEOSA-N	278.779	3.918	50	1	CHGF	
CC1(C)[C@@H]2CC[C@H](C2)[C@@]1(C)/N=C1\O[C@H](CCl)CS1	100432256	WOZMOUDIKWPRNW-CMCBFREFSA-N	287.856	3.928	50	1	CHGF	
C=C(c1ccccc1)[C@]1(C)COC2(CCCC2)OO1	43100319	NETKMGTWHGUJLZ-HNNXBMFYSA-N	260.333	3.707	50	1	CHGF	
N#Cc1cc(Cl)c2[nH]c([C@@H](Cl)CCl)nc2c1	587007956	JQRCNUDRBZBFFP-ZETCQYMHSA-N	274.538	3.607	50	1	CHGF	
C=CC[C@@H](C)C[C@H](CCC=CC)S[SH](=O)=O	2356867075	VRGIGWMLLBMQPQ-NEPJUHHUSA-N	262.440	3.573	50	1	CHGF	
Cc1ccc2c(c1)Nc1cc(C(F)(F)F)ccc1[P@@H]2=O	1642172	MBRNNEUHBNDMBM-UHFFFAOYSA-N	297.216	3.581	50	1	CHGF	
C[C@]1(CC2CCCCC2)C[C@]2(C)CCO[C@@H]2OO1	72113047	HJKSOWDMCCIIFU-ILXRZTDVSA-N	254.370	3.820	50	1	CHGF	
COc1cc2c3c(c1)O[C@@](C)(CCCCCl)[C@@H](C2)C3=O	587424315	YUWWTXXNBHCROD-LRDDRELGSA-N	294.778	3.610	50	1	CHGF	
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CCC[C@@H](O)[C@]3(C)CC[C@@H]12	34372092	NLSAGBJKKLOEDB-LZBRWLDZSA-N	299.414	3.549	50	1	CHGF	
S=C=Nc1ccc2nc(-c3ccccn3)oc2c1	28096742	NLQDKLUWHMWVQX-UHFFFAOYSA-N	253.286	3.624	50	1	CHGF	
[C-]#[N+]C1=C(C)Nc2oncc2[C@H]1c1ccc2n[nH]c(C)c2c1	473182943	AWQHXAVNPINXQJ-CQSZACIVSA-N	291.314	3.568	50	1	CHGF	
COC(=O)[C@H](Cl)c1[nH]c2ccc(F)c(Cl)c2c1C	587628071	HCIOKJHVRKAFKD-SNVBAGLBSA-N	290.121	3.722	50	1	CHGF	
CC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@H]1Cl	101754339	KFKDAHTWSRSJSZ-STQMWFEESA-N	262.736	3.646	50	1	CHGF	
CC(C)CN(Cc1ccc(F)cc1)C(=O)/C=C/[C@H](C)Cl	103296794	ZFUMIANPFHPQRW-FAFAAHBOSA-N	297.801	3.994	50	1	CHGF	
ClC[C@H](Cl)c1nc2cnc3ccccc3c2[nH]1	587007827	HQHZPGUHXMELIF-QMMMGPOBSA-N	266.131	3.630	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(C)nc3[nH]2)cc1	587187643	KFJMTXNOIIRUCT-ZROIWOOFSA-N	274.327	3.639	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(CCC(C)C)O2	587373207	QHTJKOBBHGINIA-MRXNPFEDSA-N	295.810	3.956	50	1	CHGF	
Cc1c(CCCBr)[nH]c2cc(F)ccc12	587632578	KONAPVLDXPRSNH-UHFFFAOYSA-N	270.145	3.943	50	1	CHGF	
C[C@H](c1ccc2ccccc2c1)C1C2(C)OOC1(C)OO2	95554947	OJFHZEHTUKHBOR-NZTIHIBBSA-N	286.327	3.916	50	1	CHGF	
ClCC1(CCl)NCCc2c(Cl)cc(Cl)cc21	963113159	VHMWOJPVTFVAMQ-UHFFFAOYSA-N	299.028	3.812	50	1	CHGF	
C=CC[C@@]1(CCl)Oc2ccccc2C=C1C(=O)OCC	2356861543	UKGKTSBLTCVCGA-INIZCTEOSA-N	292.762	3.579	50	1	CHGF	
CCCCCCC(=O)N/N=C1\CCCc2ccccc21	13139548	RTKAINUPXMBVMW-FBMGVBCBSA-N	272.392	3.814	50	3	CHGF	
CC(C)C[C@@]12CC[C@H]3[C@H](C)CC[C@@H]4CCO[C@H](O1)[C@@]34OO2	169359624	QHBLGESMTKZKPT-JHMPBIJASA-N	296.407	3.649	50	1	CHGF	
C=C(c1ccccc1)[C@H]1CCOC2(CCCC2)OO1	43620362	MTRVIWWZMOEGIU-OAHLLOKOSA-N	260.333	3.707	50	1	CHGF	
CO[C@@]1(Cc2ccccc2)CC2(CCCCC2)OO1	95579176	SHMUUDNMAWESDP-MRXNPFEDSA-N	262.349	3.627	50	1	CHGF	
Clc1ccc2nc(CCCCBr)[nH]c2c1	586972452	ROSAZAZZDDFOOV-UHFFFAOYSA-N	287.588	3.934	50	1	CHGF	
CCc1[nH]c2ccc(F)c(Cl)c2c1NC(=O)CCl	587628354	LSKNLGSYUKJKGN-UHFFFAOYSA-N	289.137	3.700	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2cccc([N+](=O)[O-])c2[nH]1	587187938	MIZDDSJHRXPQJG-XFXZXTDPSA-N	290.282	3.535	50	1	CHGF	
C#CC=CC[C@@H]1O[C@H](C=CC)CC=CC[C@@H]1Cl	2356575558	RYCMNZMJYZRUAM-ILXRZTDVSA-N	250.769	3.853	50	1	CHGF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CCl	587621717	ZVJSVHNDIPDTCF-UHFFFAOYSA-N	298.571	3.854	50	1	CHGF	
O=C/C1=C\C2=Cc3ccccc3C=C(/C=C(\C=O)C1)C2	104231034	FRXJPZZVAFPIRI-JYNHMFOOSA-N	262.308	3.511	50	1	CHGF	
N#CC(C#N)=Cc1c(-c2ccc(O)cc2)[nH]c2ccccc12	73200218	WQUVFYBKXCUXQA-UHFFFAOYSA-N	285.306	3.971	50	1	CHGF	
Cc1coc2c1[C@@](C)(OO)C1=C(CCC[C@@H]1C)C2=O	85879978	NAOKEFZJWMYSRS-AYVTZFPOSA-N	262.305	3.606	50	1	CHGF	
CCCCc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-]	1857770910	SDVADDHWOQMVEM-UHFFFAOYSA-N	290.146	3.924	50	1	CHGF	
COc1ccc2[nH]cc(/C(C#N)=C/c3cnccc3C)c2c1	145018717	GBUPPMITCRSUBA-NTUHNPAUSA-N	289.338	3.944	50	1	CHGF	
CO[C@]1(C2CCCCC2)CC2(CCCCC2)OO1	95572177	LFJNTXAFRFXKFR-OAHLLOKOSA-N	254.370	3.964	50	1	CHGF	
O=CC1=C[C](c2ccccc2)OC(c2ccccc2)=C1	2356840852	SYTSKNXFQCXUGP-UHFFFAOYSA-N	261.300	3.763	50	1	CHGF	
CC1=C(OCCCCCBr)[C@H](C)SC1=O	28130299	GOOZHOAFRCBNNK-VIFPVBQESA-N	293.226	3.504	50	1	CHGF	
Fc1cc2[nH]c(/C=C\CBr)nc2cc1Cl	586973344	IBRJJAUBCPCHJO-UPHRSURJSA-N	289.535	3.764	50	1	CHGF	
CC(=O)O[C@H]1/C=C(\C=O)CC/C=C(\C)CC/C=C(\C)C1	95588124	CDGALROFVPAPQN-PYIZGJSTSA-N	276.376	3.900	50	1	CHGF	
C/C(=N/NC(=O)c1ccoc1C)c1cccc2ccccc12	15854555	UCHALWHCSSEORO-UNOMPAQXSA-N	292.338	3.895	50	1	CHGF	
C[C@@]12CCC=CC1=C(C=O)[C@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	17377730	FFKFXLVAOGMGIV-ZUQJMZMUSA-N	286.415	3.655	50	1	CHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC(C=O)=C2O	299807567	UQDNZQNADKRMEN-MTNOOBJLSA-N	298.382	3.869	50	1	CHGF	
CC(C)(F)[C@H](Br)c1nc2cccc(C#N)c2[nH]1	587087907	YNJSPILPPXDXTI-SNVBAGLBSA-N	296.143	3.619	50	1	CHGF	
CN(C)C[C@@H](Br)c1ccc(Cl)c(Cl)c1	169345641	WDIWXFXTHMWQAX-MRVPVSSYSA-N	297.023	3.991	50	1	CHGF	
C=C[C@]1(C)CC[C@@H]2[C@H](C)C(=CC=O)O[C@H]2[C@H]1C(=C)C	2356594506	VASHPTITBFOCQP-IHWGESPNSA-N	260.377	3.899	50	1	CHGF	
COC(=O)/C(=C/c1ccc2ccccc2c1)CSC#N	95563531	CLBOKVYUDLIKMZ-OQLLNIDSSA-N	283.352	3.610	50	1	CHGF	
C=C(C)[C@@H](CC[C@H](C)[C@@H]1C=C[C@@](C)(O)CC1)OO	238736896	MQUYAXFTHLPUMP-GBJTYRQASA-N	254.370	3.554	50	1	CHGF	
C=CCc1ccc(Oc2cc(/C=C/C=O)cc(O)c2O)cc1	5157917	KGHJODCHEIEYBP-HWKANZROSA-N	296.322	3.831	50	1	CHGF	
S=C(SSc1ccccn1)N1CCCCC1	1857633998	GKQSSJMVOCJKGV-UHFFFAOYSA-N	270.448	3.593	50	1	CHGF	
COC[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@]3(C)C=C[C@@]21OO3	42784696	PWXKZWIIBRYKIB-AOEXVQCMSA-N	280.408	3.741	50	1	CHGF	
CSc1ccc2nc([C@@H](Cl)CCl)[nH]c2c1	587009279	ZENCRQHKACCRAK-ZETCQYMHSA-N	261.177	3.804	50	1	CHGF	
COC(=O)[C@H](Cl)c1[nH]c2cc(Cl)c(F)cc2c1C	587628365	MHHBSOCDIHLLOR-SNVBAGLBSA-N	290.121	3.722	50	1	CHGF	
CC[C@H](CCl)NC(=O)Nc1ccc(C(C)C)cc1	27558247	VLNQNBZVVXBURJ-GFCCVEGCSA-N	268.788	3.949	50	1	CHGF	
Cc1ccc([C@@H]2[C@H](Cl)C(=O)N2c2ccc(C)cc2)cc1	96939283	JLXOXBBJCAPXKP-JKSUJKDBSA-N	285.774	3.999	50	1	CHGF	
C=C[C@@]1(C)CC[C@H]2[C@H](C)/C(=C\C=O)O[C@H]2[C@@H]1C(=C)C	238732358	VASHPTITBFOCQP-XUPRAZNRSA-N	260.377	3.899	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2c(Cl)ccnc2[nH]1	587186998	AGUMLAOIUNHAQH-FLIBITNWSA-N	280.718	3.675	50	1	CHGF	
CC(C=O)=CC=C[C@@]1(C)C=Cc2cc(O)cc(C)c2O1	2356381509	PNWHHDRBDNXHRK-KRWDZBQOSA-N	270.328	3.566	50	1	CHGF	
C[C@H](Br)c1nc2ccc3c(c2[nH]1)CCCC3	587007911	FTAHZUUZEZRTHV-QMMMGPOBSA-N	279.181	3.898	50	1	CHGF	
CCOC(=O)c1c(CCl)[nH]c2ccc(F)c(Cl)c12	587628630	PBGCTLVCCQXUCL-UHFFFAOYSA-N	290.121	3.876	50	1	CHGF	
C=C1C[C@@H](O)[C@H](Br)C(C)(C)[C@@]12C=CC(C)=CC2	13379272	ITZMWVKTANMHQA-VNHYZAJKSA-N	297.236	3.990	50	1	CHGF	
CC1=C/C(=N/NC(N)=O)C[C@@H](C)[C@]12CCC(=C(C)C)C2	14714031	NCDZWAGHXQEPDB-FGCVFORWSA-N	275.396	3.504	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2cc([N+](=O)[O-])ccc2[nH]1	76536364	SPUOLCRFOJJSTD-XYOKQWHBSA-N	290.282	3.535	50	1	CHGF	
Br[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4	587209006	FEFCPKIOWUIUMJ-SNVBAGLBSA-N	288.188	3.586	50	1	CHGF	
CSc1ccc2nc(/C=C/CBr)[nH]c2c1	586974658	YCXWYGMLPNJPDC-NSCUHMNNSA-N	283.194	3.693	50	1	CHGF	
Cc1cc2c(cc1F)[C@@]1(CCC[C@@H](Cl)C1)NCC2	962092147	MRWJSKBRZPVARI-DOMZBBRYSA-N	267.775	3.657	50	1	CHGF	
CC(=O)OC=C1C(C=O)=CC[C@H]2C(C)(C)CCC[C@]12C	2356592752	JNNJDAJBKDFPKW-DOTOQJQBSA-N	276.376	3.795	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2ccc(Cl)nc2[nH]1	587188838	WCCDCYAMKABZTN-FLIBITNWSA-N	280.718	3.675	50	1	CHGF	
O=C/C=C/c1cccc(OCCc2ccccc2)c1	29483561	WOJADPJHBBRLKD-WEVVVXLNSA-N	252.313	3.520	50	1	CHGF	
C=C1O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@]3(OO)C[C@@H]2C1=C	238777500	LZVHNJJABGEJBR-FPCVCCKLSA-N	262.349	3.840	50	1	CHGF	
ClC[C@H](Cl)c1nc2ccc3ncccc3c2[nH]1	587009165	YAGJQIYZARXFGM-QMMMGPOBSA-N	266.131	3.630	50	1	CHGF	
C=C[C@@](C)(Cl)[C@@H](Cl)C=CC(C=O)=CCl	2356593041	VUMGFDOJOXNAHX-VHSXEESVSA-N	253.556	3.655	50	1	CHGF	
CCCC[C@@]1(CC)C[C@@H](CC)[C@H](CC(=O)O)OO1	42876029	XVBNSADIMCHWSG-DYEKYZERSA-N	258.358	3.547	50	1	CHGF	
CC[C@]1(CCCCl)CC(=O)c2cc(C)cc(N)c2O1	587373621	FKCPESKQHFZKBO-HNNXBMFYSA-N	281.783	3.710	50	1	CHGF	
CC1(C)C(=O)C(C#N)=C[C@@]2(C)C3=CC(=O)CC[C@@]3(C)CC[C@H]12	71318875	GTWIHHXFFORGMI-MDASCCDHSA-N	297.398	3.757	50	1	CHGF	
CC(C)(C)c1ccc2nc(CBr)[nH]c2c1	586972692	ZJTBCBDHZWWWAQ-UHFFFAOYSA-N	267.170	3.755	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@@](C)([C@H](C)Cl)CC2=O	587459218	NINJBLAHCXUXIB-BJOHPYRUSA-N	282.767	3.696	50	1	CHGF	
CC[C@H](C)[C@]1(CCl)CC(=O)c2cc(C)cc(N)c2O1	587371875	HKZGSWKQXAJBMH-ZUZCIYMTSA-N	281.783	3.566	50	1	CHGF	
CCCC[C@@]12CC[C@H]3[C@H](C)CC[C@@H]4CCO[C@H](O1)[C@@]34OO2	169338192	LKUPRIMUUDDING-DBHDPKECSA-N	296.407	3.793	50	1	CHGF	
Cc1ccc2nc(CCCCBr)[nH]c2c1	586972478	SVYMOIJIPPDAPH-UHFFFAOYSA-N	267.170	3.589	50	1	CHGF	
C[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587497598	JICDSSIDYPAZHE-HNNXBMFYSA-N	264.752	3.528	50	1	CHGF	
CC1=NC(C)=C(C#N)[C@H](c2ccc3ncccc3c2)[C@H]1C#N	169687291	NAVMKDJNMRLESN-MAUKXSAKSA-N	286.338	3.730	50	1	CHGF	
COc1cccc(/C=C(\C#N)c2cc(OC)cc(OC)c2)c1	1772621981	DJQMUVYNRVXTTQ-VIZOYTHASA-N	295.338	3.777	50	1	CHGF	
c1ccc([C@]23CC[C@@](c4ccccc4)(COC2)OO3)cc1	101268309	XWHNFOHHMIRASO-ROUUACIJSA-N	282.339	3.550	50	1	CHGF	
O=C(NCCCl)Nc1cccc(Oc2ccccc2)c1	29047679	PNFTUQAEKNDGRA-UHFFFAOYSA-N	290.750	3.839	50	1	CHGF	
C=C1O[C@@H]2C[C@]3(C)CCCC(=C)[C@]3(OO)C[C@@H]2C1=C	2356626140	LZVHNJJABGEJBR-LVQVYYBASA-N	262.349	3.840	50	1	CHGF	
CCCC=C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1	2356387286	NPPFTXZITDOXDC-KCQAQPDRSA-N	270.369	3.713	50	1	CHGF	
C=C[C@]1(C)CC[C@@H]2[C@H](C)C(=CC=O)O[C@@H]2[C@H]1C(=C)C	2356594511	VASHPTITBFOCQP-YRVYGCIDSA-N	260.377	3.899	50	1	CHGF	
C=C(C#N)[C@@H](O)c1cc(-c2ccccc2)cnc1Cl	40828730	VGHFBGUHJQIEAR-CQSZACIVSA-N	270.719	3.515	50	1	CHGF	
Clc1cccc2sc(NCCBr)nc12	98083450	IUDIIKTXLMXLQZ-UHFFFAOYSA-N	291.601	3.757	50	1	CHGF	
CN(C)C[C@H](Br)c1ccc(Cl)c(Cl)c1	169345642	WDIWXFXTHMWQAX-QMMMGPOBSA-N	297.023	3.991	50	1	CHGF	
C[C@](Cl)(CF)[C@H](O)CCC(=CF)[C@H](Cl)CF	2356398491	SZGRSTWLPPKCMI-BBBLOLIVSA-N	279.129	3.525	50	1	CHGF	
Cc1[nH]c2cc([N+](=O)[O-])ccc2c1CCCCl	587645088	VAAXWPSKNXRWGO-UHFFFAOYSA-N	252.701	3.556	50	1	CHGF	
CC(=CCc1cc(C=O)ccc1O)CC=CC(C)(C)OO	2356515103	ADJMUAKBXKDDBZ-UHFFFAOYSA-N	290.359	3.908	50	1	CHGF	
CC(=O)OC=C1C(C=O)=CC[C@H]2C(C)(C)CCC[C@@]12C	2356592754	JNNJDAJBKDFPKW-RDJZCZTQSA-N	276.376	3.795	50	1	CHGF	
Cc1cccc(-c2nc3cc(N=C=S)ccc3[nH]2)n1	169321299	QUHFOMNKVPXTMX-UHFFFAOYSA-N	266.329	3.668	50	1	CHGF	
C=C[C@]1(C)CC[C@@H]2[C@H](C)C(=CC=O)O[C@H]2[C@@H]1C(=C)C	2356594504	VASHPTITBFOCQP-GMBUGEKQSA-N	260.377	3.899	50	1	CHGF	
CCCc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-]	1857654594	BDDVPFBVUWOSEY-UHFFFAOYSA-N	276.119	3.534	50	1	CHGF	
CCCN(CCCCl)[C@@H]1CCc2c(O)cccc2C1	28007601	NDWWQGJUIHZEKU-CQSZACIVSA-N	281.827	3.590	50	1	CHGF	
CCCCN(C#N)NC(=O)O[C@@H](C)CC1CCCCC1	28466015	OQEQDDQKJCVAFO-ZDUSSCGKSA-N	281.400	3.570	50	1	CHGF	
CCC[C@H]1CO[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	169371224	POIJXRAJIVULNC-RYFGKTAWSA-N	296.407	3.649	50	1	CHGF	
Cc1cc2nc(/C=C/CBr)[nH]c2cc1Cl	586973357	IJRGJFBGUKXRNM-NSCUHMNNSA-N	285.572	3.933	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(Cl)cnc3[nH]2)cc1	587187651	KNVHZLCJCVINML-WUXMJOGZSA-N	294.745	3.984	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(C)cnc3[nH]2)cc1	587187898	MREHDKRCBSZQHY-ZSOIEALJSA-N	274.327	3.639	50	1	CHGF	
C#C/C=C\C[C@@H]1O[C@H](/C=C/C)C/C=C/C[C@@H]1Cl	105777559	RYCMNZMJYZRUAM-RPLVLPQESA-N	250.769	3.853	50	1	CHGF	
C=C(C)/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	100784863	BYIAZFIUMDYMEN-QXMHVHEDSA-N	296.248	3.556	50	1	CHGF	
CCC=C[C@]1(CC)C[C@H](CC)[C@@H](CC(=O)OCC)OO1	2356511779	HZBLNAHIQCGRAY-SQWLQELKSA-N	284.396	3.801	50	1	CHGF	
ClCCCSc1nc2ccc(Cl)cc2[nH]1	1911572221	RGFJQJYQGVGMEJ-UHFFFAOYSA-N	261.177	3.937	50	1	CHGF	
FC(F)(F)Oc1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587007389	CXKWYHZHSPHCSJ-ZCFIWIBFSA-N	299.079	3.980	50	1	CHGF	
CC(=O)OC=C1C(C=O)=CC[C@@H]2C(C)(C)CCC[C@@]12C	2356592755	JNNJDAJBKDFPKW-WBVHZDCISA-N	276.376	3.795	50	1	CHGF	
C=C(C)[C@@H]1OO[C@]2(O[C@H]1C1CC1)[C@H]1CC3C[C@@H](C1)C[C@H]2C3	1857574787	UEFMKWDIEMPJBW-RIRMLVSZSA-N	290.403	3.841	50	1	CHGF	
C=C1CC[C@H](Br)C(C)(C)[C@H]1C=CC(C)=O	2356669037	LEMBBCFARBQZEU-RYUDHWBXSA-N	271.198	3.888	50	1	CHGF	
Cc1ccccc1COc1cccc(/C=C/C=O)c1	14945876	BIHSHDUSTQQWMB-VMPITWQZSA-N	252.313	3.786	50	1	CHGF	
CC(C)CN(Cc1ccc(F)cc1)C(=O)/C=C/[C@@H](C)Cl	103296792	ZFUMIANPFHPQRW-QGQQYVBWSA-N	297.801	3.994	50	1	CHGF	
CC(=O)c1ccc2nc(/C(C#N)=C\c3ccccc3)[nH]c2c1	587188797	VRJRJXYXMULQDR-DHDCSXOGSA-N	287.322	3.830	50	1	CHGF	
ClC[C@H]1Nc2ccc3cc4ccccc4nc3c2CO1	40766954	STWZPYDKBSUFMX-HNNXBMFYSA-N	284.746	3.895	50	1	CHGF	
C#C/C=C\C[C@H]1O[C@@H](/C=C/C)C/C=C/C[C@H]1Cl	238786025	RYCMNZMJYZRUAM-DHGWEZFJSA-N	250.769	3.853	50	1	CHGF	
Cc1c(CCCBr)[nH]c2cc([N+](=O)[O-])ccc12	587643911	KMTSDDHOBMCMDG-UHFFFAOYSA-N	297.152	3.712	50	1	CHGF	
N#C/C(=C\c1cc2ccccc2[nH]1)C(=O)Nc1ccccc1	1772581221	QDRWQJFXOXXXEX-SDNWHVSQSA-N	287.322	3.714	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3ccnc(Cl)c3[nH]2)cc1	587187371	FPBRKWYSESQCFB-XYOKQWHBSA-N	294.745	3.984	50	1	CHGF	
C[C@@H]1CC[C@H](Br)[C@]23O[C@@H]2C[C@@H]2[C@@H](C2(C)C)[C@@]13C	2356839784	LYDJLRQQMUEEQU-CGBWJDLASA-N	299.252	4.000	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3ccnc(C)c3[nH]2)cc1	587188379	QWHSQDMDXROUGP-ZROIWOOFSA-N	274.327	3.639	50	1	CHGF	
Cc1c(F)ccc2c1[C@]1(CCC[C@@]1(C)CCl)NCC2	962300685	PZHALWLMJMUYOM-HOTGVXAUSA-N	281.802	3.904	50	1	CHGF	
C=C1C=C[C@@]2(CC1)C(=C)C[C@@H](O)[C@@H](Br)C2(C)C	3874528	SMNXRJZEJDBZFT-UMVBOHGHSA-N	297.236	3.990	50	1	CHGF	
CC(C)(C)[Si](C)(C)ONC(=O)Nc1ccccc1	170158260	OCIZUPZXTPYQFC-UHFFFAOYSA-N	266.417	3.745	50	1	CHGF	
COC(C)(C)[C@H](Br)c1nc2ccc(C)cc2[nH]1	586971001	JWBOLKVGDKNVCH-LLVKDONJSA-N	297.196	3.732	50	1	CHGF	
CC(C=O)=CCC[C@@]1(C)C=Cc2cc(O)cc(C)c2O1	2356437210	LMNMVIRBYRZPAM-KRWDZBQOSA-N	272.344	3.790	50	1	CHGF	
ClCCc1c(CCl)nc2cccc3c2c1CC3	587209368	OGRGKJSDKCKXDZ-UHFFFAOYSA-N	266.171	3.854	50	1	CHGF	
CC1=C(C#N)[C@H](c2ccc(O)cc2)C2=C(O)CCCC2=N1	19805859	CCDMFWJWHSAPEA-INIZCTEOSA-N	280.327	3.724	50	1	CHGF	
CCCC[C@H](OC)c1cccc(NC(=O)CCl)c1	53314264	COCPIADKVONYJR-ZDUSSCGKSA-N	269.772	3.742	50	1	CHGF	
COc1cccc2nc(/C(C#N)=C/c3ccccc3)[nH]c12	587188375	QYNDCEQBELNWHB-JLHYYAGUSA-N	275.311	3.636	50	1	CHGF	
CCCC=C[C@]1(CC)C[C@H](CC)[C@@H](CC(=O)OC)OO1	2356657031	RQEKRXRNGTYPJC-SQWLQELKSA-N	284.396	3.801	50	1	CHGF	
N#CC(C(=O)c1ccc(Cl)cc1)=C1SCCS1	133567	QLXYXFALXUURNV-UHFFFAOYSA-N	281.789	3.738	50	1	CHGF	
C=C1C(C)=C(C#N)C(=O)N1c1ccccc1C(C)(C)C	64409751	JHCJYTGNFXZDNE-UHFFFAOYSA-N	266.344	3.684	50	1	CHGF	
Cc1ccc2nc(CCCCBr)[nH]c2c1C	586972492	UMXFVJOBPJZYHF-UHFFFAOYSA-N	281.197	3.897	50	1	CHGF	
CCCN(CCCCl)[C@H]1CCc2c(O)cccc2C1	28007605	NDWWQGJUIHZEKU-AWEZNQCLSA-N	281.827	3.590	50	1	CHGF	
C[C@@H](CCl)NC(=O)Nc1ccc2ccccc2c1	27558860	WAQXONILAVHZEI-JTQLQIEISA-N	262.740	3.589	50	1	CHGF	
CC(C)COP(=O)(CCN=C=S)OCC(C)C	1772633987	RHIKHKMTPUHXCN-UHFFFAOYSA-N	279.342	3.628	50	1	CHGF	
N#C/C(=C(/O)N1CCCCC1)c1nc2ccccc2s1	101467422	KTYCHELBEYQMDT-PTNGSMBKSA-N	285.372	3.532	50	1	CHGF	
CSc1ccc2nc([C@H](Cl)CCl)[nH]c2c1	587009277	ZENCRQHKACCRAK-SSDOTTSWSA-N	261.177	3.804	50	1	CHGF	
CCOP(=O)(OCC)/C(C#N)=C\c1ccsc1	5810727	IALIQRORZLTVKS-XFFZJAGNSA-N	271.278	3.879	50	1	CHGF	
ClC[C@H](Cl)c1nc2cccc(Br)c2[nH]1	587009226	YIIZGZIEIUGBMG-LURJTMIESA-N	293.979	3.844	50	1	CHGF	
Br[C@H]1CCc2c1nc1cccc3c1c2CC3	587209624	UXALVBYIUQKHRI-NSHDSACASA-N	274.161	3.716	50	1	CHGF	
Cc1ccc([C@@H]2[C@@H](Cl)C(=O)N2c2ccc(C)cc2)cc1	96939285	JLXOXBBJCAPXKP-HZPDHXFCSA-N	285.774	3.999	50	1	CHGF	
Cn1nc(C(F)(F)F)cc1-c1ccc(C(=O)Cl)s1	136899782	HDLIBBSJOUKWSD-UHFFFAOYSA-N	294.685	3.546	50	1	CHGF	
COc1ccc(/C(C#N)=C/c2cc(OC)cc(OC)c2)cc1	13560698	BZZNWCSTGMTJMR-OVCLIPMQSA-N	295.338	3.777	50	1	CHGF	
CC[C@@H](C)c1ccc(NC(=O)N[C@@H](C)CCl)cc1	27558835	XJXPTMOBCJYORV-MNOVXSKESA-N	268.788	3.949	50	1	CHGF	
COc1cc(OC)cc(/C(C#N)=C/c2ccc(F)cc2)c1	1772649573	BUVVHCFPUFDYCS-VGOFMYFVSA-N	283.302	3.907	50	1	CHGF	
CC1(C)C(=O)C(C#N)=C[C@@]2(C)C3=CC(=O)C=C[C@@]3(C)CC[C@H]12	71316410	INKQDOKSUGHEOZ-MDASCCDHSA-N	295.382	3.533	50	1	CHGF	
CC(=O)Oc1c(CCl)[nH]c2ccc(F)c(Cl)c12	587628963	WQNSVASNNUFOTK-UHFFFAOYSA-N	276.094	3.625	50	1	CHGF	
C=CC[C@H](C)C[C@@H](CCC=CC)S[SH](=O)=O	2356867076	VRGIGWMLLBMQPQ-NWDGAFQWSA-N	262.440	3.573	50	1	CHGF	
C#CCC[C@@H]1O[C@@]1(C)CC/C=C(\C)CC/C=C/C=O	31817997	AQVYZWCGELYKDV-WPOYRCCNSA-N	260.377	3.819	50	1	CHGF	
Cc1ccc(/C=N\NC(=O)CCC2CCCCC2)cc1	103167757	JRXXTINFCGDTHX-AQTBWJFISA-N	272.392	3.806	50	1	CHGF	
C[Si](C)(C)O[C@@H]1CSSC[C@@H]1O[Si](C)(C)C	195765815	AZETTZHFQBMEIM-AOOOYVTPSA-N	296.606	3.822	50	1	CHGF	in-vitro
Cc1cc2nc([C@H](C)Br)[nH]c2cc1Cl	587009006	QYHGFAFRDOHOJE-LURJTMIESA-N	273.561	3.981	50	1	CHGF	
COc1ccc(C2OOC(c3cccc(C)c3)OO2)cc1	43071227	PFHHLMYGWCAOPN-UHFFFAOYSA-N	288.299	3.611	50	1	CHGF	
Cc1cc([C@@H](Br)CN(C)C)ccc1Cl	169345646	QKPHXQLQYQHPQN-JTQLQIEISA-N	276.605	3.646	50	1	CHGF	
CC(C)c1c(CCl)[nH]c2c(C(=O)O)cccc12	587639069	TWKDBDPAANVXPP-UHFFFAOYSA-N	251.713	3.728	50	1	CHGF	
CCOP(=O)(CCCCCCN=C=S)OCC	1772622080	KNZLEWKTIFPWRK-UHFFFAOYSA-N	279.342	3.916	50	1	CHGF	
C=CC[C@H](C)C[C@H](CCC=CC)S[SH](=O)=O	2356867077	VRGIGWMLLBMQPQ-RYUDHWBXSA-N	262.440	3.573	50	1	CHGF	
CCOP(=O)(OCC)/C(C#N)=C(\C)c1ccco1	1638788	ZMUNIPNIVIABBB-ZRDIBKRKSA-N	269.237	3.800	50	1	CHGF	
CCCCC(=O)Cc1cccc(NC(=O)CCCCl)c1	53230847	OWGXYQXMJQWCIP-UHFFFAOYSA-N	295.810	3.946	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1cnc(CCl)s1	587920535	HGYRMYHSETYRHJ-UHFFFAOYSA-N	298.194	3.944	50	1	CHGF	
N[C@H](CCl)c1nc2ccc(Oc3ccccc3)cc2[nH]1	587010269	HYDPIMXMQAOPRX-GFCCVEGCSA-N	287.750	3.594	50	1	CHGF	
C1CCC([C@@H]2OO[C@H](C3CCCCC3)[C@H]3O[C@@H]23)CC1	38158605	PMYXVFROUJZZCT-GEEKYZPCSA-N	266.381	3.613	50	1	CHGF	
C=C(COC(C)=O)[C@@H]1CC[C@@]2(C)CCCC(=C)[C@@]2(OO)C1	2356686596	LNEUWEJACIMQJG-ZACQAIPSSA-N	294.391	3.881	50	1	CHGF	
C#CC=CC[C@@H]1O[C@@H](CC)C=CC=CC[C@H]1Cl	2356766267	SMJVVUACAPVPDN-ZNMIVQPWSA-N	250.769	3.853	50	1	CHGF	
O=N[C@@H](CBr)c1ccc(Br)cc1	169724878	XCMMECOPHDOFRB-QMMMGPOBSA-N	292.958	3.652	50	1	CHGF	
CO[C@]12C[C@H]3C=C(C)CC[C@H]3C(C)(C)C1=C[C@H](OO)O2	85768305	FCCCJMLXLSDJCZ-HLSYRSCKSA-N	280.364	3.504	50	1	CHGF	
C[C@@H]1CC[C@H](Br)[C@]23O[C@@H]2C[C@@H]2[C@H](C2(C)C)[C@]13C	2356839786	LYDJLRQQMUEEQU-QHPSELELSA-N	299.252	4.000	50	1	CHGF	
N#C/C(=C\C1CCCCC1)c1nc2cc(C(=O)O)ccc2[nH]1	53243546	NPAUHRIMVMNLGJ-MDWZMJQESA-N	295.342	3.748	50	1	CHGF	
CC(C)(C)OOCN(Cc1ccccc1)Cc1ccco1	43273747	CPXNGSUZPXWTEI-UHFFFAOYSA-N	289.375	3.986	50	1	CHGF	
Fc1c(F)c(F)c2[nH]c([C@H](Cl)CCl)nc2c1F	587009318	ZTFVUSOQBGXKGS-UWTATZPHSA-N	287.043	3.638	50	1	CHGF	
Cc1cc(Cl)cc2nc(/C=C\CBr)[nH]c12	586973769	OHCHLWPDLGJOBE-IHWYPQMZSA-N	285.572	3.933	50	1	CHGF	
Cc1cc(C)nc(SSc2ccccc2[N+](=O)[O-])n1	1857753130	OXOOBQWVUHEGBI-UHFFFAOYSA-N	293.373	3.801	50	1	CHGF	
CCOC(=O)/C(C#N)=C\Nc1cccc(-c2ccccc2)c1	14956348	RHZLPWXPGLGMLM-SSZFMOIBSA-N	292.338	3.736	50	1	CHGF	in-vivo
COC[C@H](C)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@]3(C)CC[C@@]21OO3	42784692	JBZPCORVWRHKDU-AOEXVQCMSA-N	282.424	3.965	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2cc(F)cc(F)c2[nH]1	587188285	PIABUTZSCGFLAX-IZZDOVSWSA-N	281.265	3.905	50	1	CHGF	
CC[C@H](Br)C(=O)c1coc2ccccc12	587280411	DDDNWTHOBQXBOA-JTQLQIEISA-N	267.122	3.789	50	1	CHGF	
ClCc1ccc(-c2ccc(Cn3ccnc3)cc2)cn1	29131291	ACVZYDBLTDZPDP-UHFFFAOYSA-N	283.762	3.732	50	1	CHGF	
CCC/C=C/[C@]1(CC)C[C@H](CC)[C@H](CC(=O)O)OO1	44431604	NPPFTXZITDOXDC-LATWXGIRSA-N	270.369	3.713	50	1	CHGF	
C=C1C(C)=C(C#N)C(=O)N1c1cccc(Cl)c1Cl	64491843	BQHJFBKLCKILNU-UHFFFAOYSA-N	279.126	3.694	50	1	CHGF	
C#CC=CC[C@@H]1O[C@@H](C=CC)CC=CC[C@@H]1Cl	2356575560	RYCMNZMJYZRUAM-KKUMJFAQSA-N	250.769	3.853	50	1	CHGF	
N#C/C(=C\[C@@H]1C[C@@H]2C=C[C@@H]1C2)c1nc2ccccc2[nH]1	103993421	HTIRMRWOPFDFBL-OCXXYYKCSA-N	261.328	3.682	50	1	CHGF	
CC(=O)OCC=C(C=O)CC[C@H]1C(C)=CCCC1(C)C	2356383229	FBYATBNUYFTTBA-INIZCTEOSA-N	278.392	3.838	50	1	CHGF	
Cc1[nH]c2cc(Cl)c(F)cc2c1NC(=O)[C@H](C)Cl	587627946	CQNBOYQWINQUNJ-YFKPBYRVSA-N	289.137	3.835	50	1	CHGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(Cl)nc3[nH]2)cc1	587187043	BAZVRGCOOZVORE-WQLSENKSSA-N	294.745	3.984	50	1	CHGF	
O=C(NCCCl)Nc1ccc2c(c1)-c1ccccc1C2	13558399	XXCGEIHGCQTQSR-UHFFFAOYSA-N	286.762	3.618	50	1	CHGF	
BrC/C=C/c1nc2ccc3c(c2[nH]1)CCCC3	586973518	KYVWPECLSFTPMB-ZZXKWVIFSA-N	291.192	3.850	50	1	CHGF	
N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1nc2ccccc2o1	40980733	UVFNWMFLGLHUDC-VQHVLOKHSA-N	297.295	3.862	50	1	CHGF	
C=C(c1ccc(C)cc1)[C@H]1COC2(CCCC2)OO1	43100585	GSDSZSYHAMFJLU-OAHLLOKOSA-N	260.333	3.626	50	1	CHGF	
CC1=NC(C)=C(C#N)[C@H](c2ccc3ncccc3c2)[C@@H]1C#N	169687292	NAVMKDJNMRLESN-CRAIPNDOSA-N	286.338	3.730	50	1	CHGF	
C[C@H](Br)c1nc2cc(C#N)cc(Cl)c2[nH]1	587009051	UDNSIOSZQNXNFH-YFKPBYRVSA-N	284.544	3.544	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@H](C(C)(C)CCl)CC2=O	587461900	VATPXAGGRVEXMS-AWEZNQCLSA-N	296.794	3.944	50	1	CHGF	
O=C/C(=C/c1ccc(O)cc1)C/C=C/c1ccc(O)cc1	15250733	JULGSMRIWAOCJV-WQTQKZEZSA-N	280.323	3.784	50	1	CHGF	
CCCc1c(O)ccc2c1O[C@](C)([C@H](C)Cl)CC2=O	587459225	NINJBLAHCXUXIB-VFZGTOFNSA-N	282.767	3.696	50	1	CHGF	
C#C/C=C/C[C@H]1O[C@@H](/C=C/C)C/C=C/C[C@H]1Cl	238743601	RYCMNZMJYZRUAM-CJCDICJXSA-N	250.769	3.853	50	1	CHGF	
ClC[C@@H](Cl)c1nc2ccc(Br)cc2[nH]1	587008451	OWUXFOAMHPNDAS-ZCFIWIBFSA-N	293.979	3.844	50	1	CHGF	
CO[C@]1(c2ccc(F)cc2)C=CC2(CCCCC2)OO1	38158539	YAEFRMSXQCUHCK-MRXNPFEDSA-N	278.323	3.846	50	1	CHGF	
C[C@]1(O)C[C@@H](CSC#N)O[C@@H](c2ccc(Cl)cc2)C1	40848791	VEJHOVTXALYWFQ-MJBXVCDLSA-N	297.807	3.525	50	1	CHGF	
COc1ccccc1/C(C#N)=C/c1ccc(N(C)C)cc1	84655538	FVAWVYLRRXYXSX-NTCAYCPXSA-N	278.355	3.825	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(C)nc3[nH]2)cc1	587187642	KFJMTXNOIIRUCT-NTEUORMPSA-N	274.327	3.639	50	1	CHGF	
N#C/C(=C/c1ccccc1)c1nc2cc(F)c(F)cc2[nH]1	587189082	YFGGOKIMZXAWMR-WDZFZDKYSA-N	281.265	3.905	50	1	CHGF	
C#CC=CC[C@H](O)[C@H](Cl)CC=CCC=CCC	2356486227	KGHXRSHHDUOLQI-CABCVRRESA-N	252.785	3.837	50	1	CHGF	
Cc1cc2oc(-c3cccnc3)nc2cc1N=C=S	28022442	CSMLWKSUDBDIRI-UHFFFAOYSA-N	267.313	3.933	50	1	CHGF	
CC/C(C)=C(\c1ccccc1)N(CCOC)C(=O)CCl	472780611	JJOIMUPMHMKXLJ-DTQAZKPQSA-N	295.810	3.541	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(C)cnc3[nH]2)cc1	587187897	MREHDKRCBSZQHY-RIYZIHGNSA-N	274.327	3.639	50	1	CHGF	
Cc1ccc([C@]2(C)C[C@H](O)[C@@H](Br)C2(C)C)cc1	1772626104	NQFHUQWYFCXZHJ-GUTXKFCHSA-N	297.236	3.807	50	1	CHGF	
CCCC[C@]12CCC(=O)C(C#N)=C1c1ccc(O)cc1C2	33976724	ZBWHGLHMTURFIN-GOSISDBHSA-N	281.355	3.765	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2cc(Cl)ncc2[nH]1	587187524	IMOPUEVDYAYVKD-IZZDOVSWSA-N	280.718	3.675	50	1	CHGF	
CCO[P@](=O)(F)/C=C/c1ccc(O)c(OC)c1	43356664	OQRYVZWUEIPNDQ-LXXRFIIISA-N	260.201	3.571	50	1	CHGF	
CC(C)(C)OOCN1CCC(c2ccccc2)CC1	43422705	GCDCPYKEXBHSDI-UHFFFAOYSA-N	263.381	3.570	50	1	CHGF	
COc1ccc(Cl)cc1C#Cc1ccccc1N=C=O	587902740	OOLJVEDGUFFJHX-UHFFFAOYSA-N	283.714	3.716	50	1	CHGF	
N#C/C(=C\c1cc2ccccc2[nH]1)C(=O)OC1CCCCC1	1772638023	BHYMXGUJKHTMRR-SDNWHVSQSA-N	294.354	3.951	50	1	CHGF	
Cc1sc2ccccc2[n+]1CCCCBr	35791738	CBOKGBJXJGTDHQ-UHFFFAOYSA-N	285.230	3.672	50	1	CHGF	
CCCC[C@@H](O)c1cccc(NC(=O)NCCCCl)c1	53298779	DCFLFBRXBHWARX-CQSZACIVSA-N	298.814	3.661	50	1	CHGF	
Cl[C@H]1[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H]1Cl	101101819	JLYXXMFPNIAWKQ-JMVOWJSSSA-N	290.832	3.644	50	1	CHGF	
Cc1ccc2c(ccc3nc([C@H](Cl)CCl)[nH]c32)n1	587008350	NYZZYFHOMKHLSP-SECBINFHSA-N	280.158	3.938	50	1	CHGF	
CC1=CC(=NNC(N)=O)C[C@@H](C)[C@@]12CCC(=C(C)C)C2	2356565833	NCDZWAGHXQEPDB-MLGOLLRUSA-N	275.396	3.504	50	1	CHGF	
C=CCc1c(CBr)[nH]c2cc([N+](=O)[O-])ccc12	587644129	NMYARJMDDFJEFC-UHFFFAOYSA-N	295.136	3.700	50	1	CHGF	
CCN(Cc1ccc(Cl)cc1)C(=O)/C=C/[C@@H](C)Cl	103286667	UTULFVWZKHMIER-VCFDLTMXSA-N	286.202	3.872	50	1	CHGF	
C/C(=N/NC(=O)c1ccc(C(C)(C)C)cc1)c1cccnc1	13111341	WGBQYGMZXDCICU-MOSHPQCFSA-N	295.386	3.533	50	3	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(CCC(C)C)O2	587373189	QHTJKOBBHGINIA-INIZCTEOSA-N	295.810	3.956	50	1	CHGF	
CCO/C(C)=C(\C#N)c1nc(-c2ccc(C#N)cc2)cs1	587921526	BREFGBZYKOQTFI-SDNWHVSQSA-N	295.367	3.973	50	1	CHGF	
COC(=O)c1[nH]c2ccc(F)c(Cl)c2c1CCCl	587627940	CPBDDUBSVMXZOM-UHFFFAOYSA-N	290.121	3.528	50	1	CHGF	
C=CCSSC=CC[S@](=O)C(C)(C)C	1857623298	BBRBBRJSLGXBFW-AWEZNQCLSA-N	250.454	3.615	50	1	CHGF	
CC(C)=CC[C@H]1C(=O)c2ccccc2C(=O)[C@@H]1Cl	101754342	KFKDAHTWSRSJSZ-CHWSQXEVSA-N	262.736	3.646	50	1	CHGF	
CCCC[C@]12CC[C@H]3[C@H](C)CC[C@@H]4CCO[C@H](O1)[C@]34OO2	43328070	LKUPRIMUUDDING-RGGMIXCSSA-N	296.407	3.793	50	1	CHGF	
C=Cc1ccc(C)[n+](C[Si](C)(C)O[Si](C)(C)C)c1	195517519	FAABGTSPJSBNKP-UHFFFAOYSA-N	280.540	3.521	50	1	CHGF	
CC(C)c1c(CCl)[nH]c2cccc([N+](=O)[O-])c12	587644307	UDEDZGCPSQKOJW-UHFFFAOYSA-N	252.701	3.938	50	1	CHGF	
ClC[C@@H](Cl)c1nc2ccc3c(c2[nH]1)CCCC3	587007919	IPYPXOOQUGESFX-SNVBAGLBSA-N	269.175	3.960	50	1	CHGF	
S=C=Nc1ccc(-c2nc3ccccc3o2)nc1	28007917	KELBCGDOTPUPHN-UHFFFAOYSA-N	253.286	3.624	50	1	CHGF	
Cc1c([C@@H](C)Br)[nH]c2c(C(=O)O)cccc12	587636649	BBUXPWXRJXOGJN-SSDOTTSWSA-N	282.137	3.630	50	1	CHGF	
CC(C)=C1CCC2=C/C(=N\NC(N)=O)C[C@@H](C)[C@]2(C)C1	15200719	DRKYPPUTTSCVIH-ZFYQJVLMSA-N	275.396	3.504	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(Cl)ncc3[nH]2)cc1	587187355	FJKXPCOHFUKSQQ-WUXMJOGZSA-N	294.745	3.984	50	1	CHGF	
CC(=O)Oc1c(CCl)[nH]c2cc(Cl)c(F)cc12	587629071	ZESNWAFDSYGELB-UHFFFAOYSA-N	276.094	3.625	50	1	CHGF	
C/C(=N\NC(=O)c1ccc(F)cc1)c1ccc(Cl)s1	5381816	UGWWBAXOOMRRQF-LZYBPNLTSA-N	296.754	3.695	50	1	CHGF	
COc1ccc(/C(=C\C#N)c2cc(OC)cc(OC)c2)cc1	73161857	WZMJTBUARIVJMI-QGMBQPNBSA-N	295.338	3.668	50	1	CHGF	
C[C@@H]1CCCC2(C1)OOC1(CCC[C@@H](C)C1)OO2	38155647	DSXNASZPNPWGEB-IWMBGFJWSA-N	256.342	3.709	50	1	CHGF	
O=C=Nc1cccc(-c2cc3c4c(cccc4n2)CC3)c1	587212111	CLMULMDVJUSCNN-UHFFFAOYSA-N	272.307	3.968	50	1	CHGF	
C[C@](Cl)(CF)[C@H](O)CCC(=CF)[C@@H](Cl)CF	2356398490	SZGRSTWLPPKCMI-AEJSXWLSSA-N	279.129	3.525	50	1	CHGF	
CC(C)/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	101070690	CWVDDYURUOGURH-QXMHVHEDSA-N	298.264	3.636	50	1	CHGF	
CC(C)C[C@]12CC[C@H]3[C@H](C)CC[C@@H]4CCO[C@H](O1)[C@@]34OO2	102199027	QHBLGESMTKZKPT-DBHDPKECSA-N	296.407	3.649	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(O)cc3[nH]2)cc1	587188149	OYUHUGMRUSITRB-MDWZMJQESA-N	275.311	3.641	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3cc4cn[nH]c4cc3[nH]2)cc1	587189080	ZQOFXNAJLIYBLF-AWNIVKPZSA-N	299.337	3.812	50	1	CHGF	
Cc1ccc(/C=C(\C#N)c2nc3c(C)cncc3[nH]2)cc1	587187850	LMRYNGCMDOVDOJ-VGOFMYFVSA-N	274.327	3.639	50	1	CHGF	
O=CC1=CC2=Cc3ccccc3C=C(/C=C(\C=O)C1)C2	104231028	FRXJPZZVAFPIRI-NIGFTUNTSA-N	262.308	3.511	50	1	CHGF	
Fc1ccc(C2OOC(c3ccc(F)cc3)OO2)cc1	38158868	HTZLQKXJFKFZJY-UHFFFAOYSA-N	280.226	3.572	50	1	CHGF	
N#CC1=C(C2CC2)C[C@@H](c2ccccc2)[C@@H](C#N)C1=N	17457735	YOINPERVOQYVSS-DZGCQCFKSA-N	261.328	3.564	50	1	CHGF	
C[C@H](Cl)CNC(=O)Nc1ccc(C(C)(C)C)cc1	27753429	UZPSBMKQROCSIV-JTQLQIEISA-N	268.788	3.733	50	1	CHGF	
COc1ccc(/C(=C/C#N)c2ccc(OC)c(OC)c2)cc1	73164563	MXRZRMQHGDCNEC-YBEGLDIGSA-N	295.338	3.668	50	1	CHGF	
O=C(O)[C@H]1C[C@@H](Cl)C[C@@H](c2cccc3ccccc23)O1	95572495	SJLAHUYUYAXXIT-TUKIKUTGSA-N	290.746	3.752	50	1	CHGF	
CN1Cc2ccccc2[C@@H](c2ccc3n[nH]cc3c2)[C@H]1Cl	1772629222	QZPLEAFLOSWGNS-SJORKVTESA-N	297.789	3.705	50	1	CHGF	
CC[C@H](C)c1ccc(NC(=O)NCCCl)cc1	13558396	MFRKQGKZDBAMKJ-JTQLQIEISA-N	254.761	3.560	50	1	CHGF	
Cc1ccnc2c1CCN[C@@]2(C)c1ccc(N=C=S)cc1	963068496	LOKQFOYQAUFMDZ-KRWDZBQOSA-N	295.411	3.534	50	1	CHGF	
C=C[C@H](CO)C[C@@H]1C(=C)CC[C@@H](Br)C1(C)C	238757172	VQSHKSXULJHOSN-YNEHKIRRSA-N	287.241	3.927	50	1	CHGF	
COc1cc2nc([C@H](Cl)CCl)[nH]c2cc1Cl	587008015	KKZSGHRZCKJUOY-ZCFIWIBFSA-N	279.554	3.744	50	1	CHGF	
COc1ccc2nc(/C(C#N)=C/c3ccccc3)[nH]c2c1	587188510	RVJGQMLOMQHHQL-UKTHLTGXSA-N	275.311	3.636	50	1	CHGF	
C=C[C@@](C)(Cl)[C@H](Cl)C=CC(C=O)=CCl	2356593039	VUMGFDOJOXNAHX-NXEZZACHSA-N	253.556	3.655	50	1	CHGF	
COC(=O)[C@@H](Cl)c1[nH]c2cc(Cl)c(F)cc2c1C	587628364	MHHBSOCDIHLLOR-JTQLQIEISA-N	290.121	3.722	50	1	CHGF	
C[C@H](NC(=O)C(C#N)=C1CCCC1)c1ccc(Cl)cc1	103181040	CUPUILACPFXGBO-NSHDSACASA-N	288.778	3.911	50	1	CHGF	
CCC[C@H]1CO[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	43379849	POIJXRAJIVULNC-ZQAIGRKTSA-N	296.407	3.649	50	1	CHGF	
N#Cc1ccc2c(C(=O)c3ccc(N=C=O)cc3)coc2c1	587278179	DVMLRYGSVMABNM-UHFFFAOYSA-N	288.262	3.503	50	1	CHGF	
CC(=O)O[C@@H]1CCC(C=O)=C[C@@H]2[C@@H](C(C)C)CC[C@@]21C	2356613757	XXFZLGNJDZQYPL-VQHPVUNQSA-N	278.392	3.526	50	1	CHGF	
O=C=Nc1ccc(C(=O)c2coc3ccccc23)cc1	587280743	WVTLUFZZZIXVTD-UHFFFAOYSA-N	263.252	3.631	50	1	CHGF	
C#CC=CC[C@@H]1O[C@H](C=CC)CC=CC[C@H]1Cl	2356575559	RYCMNZMJYZRUAM-KFWWJZLASA-N	250.769	3.853	50	1	CHGF	
CC(C)(F)[C@H](Br)c1nc2ccc(C#N)cc2[nH]1	587087590	RUTBPUQIIUCXPS-SNVBAGLBSA-N	296.143	3.619	50	1	CHGF	
C[C@H]1CCOc2ccc(C(=O)C(Cl)Cl)cc21	1857765100	UGVJSDLAOMALTF-ZETCQYMHSA-N	259.132	3.559	50	1	CHGF	
C#C/C=C\C[C@@H]1O[C@H](/C=C/C)CC=CC[C@@H]1Cl	5566350	RYCMNZMJYZRUAM-BOVPEMPNSA-N	250.769	3.853	50	1	CHGF	
CC(C)Oc1ccc2nc(/C=C/CBr)[nH]c2c1	586974388	WBEGPLKDZPOWOZ-ONEGZZNKSA-N	295.180	3.758	50	1	CHGF	
COc1ccc(/C(C#N)=C/c2ccc3c(c2)OCCO3)cc1	653714286	UFBGMLDTLZBLQJ-XNTDXEJSSA-N	293.322	3.531	50	1	CHGF	
COc1cccc(/N=C(\O)C(C#N)=C(SC)SC)c1	1650984	IBTGKXABSMUTJG-UHFFFAOYSA-N	294.401	3.744	50	1	CHGF	
CC(/C=C/C=C1/N(C)c2ccccc2C1(C)C)=C\C=O	58649899	UGINWNVBXWWHCS-RZZAMGAFSA-N	267.372	3.999	50	1	CHGF	in-vitro
C[Si](C)(C)OC#Cc1ccccc1Br	247531461	OXWDWKAGHGJAMW-UHFFFAOYSA-N	269.214	3.610	50	1	CHGF	
CC1=CC[C@@H]([C@@](C)(O)CC=CC(C)(C)OO)CC1	2356583654	CMAYNQJQXIVKKO-HIFRSBDPSA-N	254.370	3.698	50	1	CHGF	
O=C(N/N=C/C1CCCCC1)c1cc(-c2ccccc2)on1	1911584494	YUBLRGSYQRAZLU-LDADJPATSA-N	297.358	3.638	50	1	CHGF	
CC(C)C[C@]12CC[C@H]3[C@H](C)CC[C@@H]4CCO[C@H](O1)[C@]34OO2	169359626	QHBLGESMTKZKPT-XJTKPRQNSA-N	296.407	3.649	50	1	CHGF	
C#CC=CC[C@@H](Cl)[C@H](O)CC=CCC=CCC	2356521444	XZSYLSQFUHFUBD-HUUCEWRRSA-N	252.785	3.837	50	1	CHGF	
C=C1O[C@@H]2C[C@]3(C)CCCC(=C)[C@@]3(OO)C[C@H]2C1=C	2356626139	LZVHNJJABGEJBR-FZKCQIBNSA-N	262.349	3.840	50	1	CHGF	
CO[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C)/C1=C\C#N	194851008	CFEAXJCRRNTENK-ZRYOWNSCSA-N	297.471	3.608	50	1	CHGF	
O=C(Nc1cccc(-c2ccoc2)c1)C(Cl)Cl	95563053	WRBFTKQRUPZBPM-UHFFFAOYSA-N	270.115	3.689	50	1	CHGF	
CO[P@@](=O)(CCCCCCN=C=S)c1ccccc1	1857650776	ADLWMQKHALPSIU-SFHVURJKSA-N	297.360	3.900	50	1	CHGF	
COc1cccc2nc(/C(C#N)=C/c3ccc(C)cc3)[nH]c12	587187057	BJIVISQPYHCYJS-GXDHUFHOSA-N	289.338	3.944	50	1	CHGF	
CC(C)(CCl)C(=O)c1coc2cc([N+](=O)[O-])ccc12	587280211	OENTUGBAWABOSV-UHFFFAOYSA-N	281.695	3.789	50	1	CHGF	
CCCC[C@H](O)c1cccc(NC(=O)CCCCl)c1	53276429	SOKXJQCQBGUFIR-AWEZNQCLSA-N	283.799	3.868	50	1	CHGF	
N#C/C(=C\c1ccccc1)c1nc2c(Cl)ccnc2[nH]1	587186995	AGUMLAOIUNHAQH-DHZHZOJOSA-N	280.718	3.675	50	1	CHGF	
O=C(N/N=C/c1ccc(Cl)cc1)c1coc2ccccc12	73310857	TZPACJQETHZBCA-GIJQJNRQSA-N	298.729	3.850	50	1	CHGF	
FC(F)(F)Oc1cccc2nc([C@H](Cl)CCl)[nH]c12	587008647	PZTQDWXECXFABZ-RXMQYKEDSA-N	299.079	3.980	50	1	CHGF	
N#C/C(=C\c1ccc2ccccc2c1)n1nnc2ncccc21	1857634325	ATAXDWIQRFDAOV-LFIBNONCSA-N	297.321	3.501	50	1	CHGF	
CO[C@@]1(C2CCCCC2)CC2(CCCCC2)OO1	95572178	LFJNTXAFRFXKFR-HNNXBMFYSA-N	254.370	3.964	50	1	CHGF	
C[C@H](Br)c1nc2ccc(C(C)(C)C)nc2[nH]1	587008615	MWRKMMVXNHOQBM-ZETCQYMHSA-N	282.185	3.711	50	1	CHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCCC[C@@H]1Cl)O2	587382669	QWAFUMGWORXFRD-HOCLYGCPSA-N	293.794	3.853	50	1	CHGF	
CC(C)C[C@]12CC[C@H]3[C@H](C)CC[C@@H]4CCO[C@@H](O1)[C@]34OO2	58614343	QHBLGESMTKZKPT-KOWPAETKSA-N	296.407	3.649	50	1	CHGF	
C[C@H]1CCCC2(C1)OOC1(CCC[C@H](C)C1)OO2	38155646	DSXNASZPNPWGEB-FEPKRQSRSA-N	256.342	3.709	50	1	CHGF	
CC(C)COc1cccc2occ(CCl)c(=O)c12	49803528	GPNBWWGJDVGJIB-UHFFFAOYSA-N	266.724	3.567	50	1	CHGF	
Clc1cccc2nc(/C=C\CBr)[nH]c12	586973318	HLMKWRBNFDLIKY-DJWKRKHSSA-N	271.545	3.624	50	1	CHGF	
CC/C(C)=C/Oc1c(OC)cc(/C=C/C=O)cc1OC	40835326	STXAPFNADPYWQD-PHFMIZANSA-N	276.332	3.609	50	1	CHGF	
C#CC=CC[C@@H](O)[C@@H](Cl)CC=CCC=CCC	2356486230	KGHXRSHHDUOLQI-LSDHHAIUSA-N	252.785	3.837	50	1	CHGF	
C=C(c1ccc(F)cc1)[C@@H]1COC2(CCCCC2)OO1	42784698	DMAXMAMHIGDGTB-HNNXBMFYSA-N	278.323	3.846	50	1	CHGF	
CC(C)=CC[C@@H]1C(=O)c2ccccc2C(=O)[C@@H]1Cl	42919882	KFKDAHTWSRSJSZ-QWHCGFSZSA-N	262.736	3.646	50	1	CHGF	
C[S@@](=O)CCCCCCCCCCN=C=S	85949431	BULCNSNGNSSTBP-INIZCTEOSA-N	261.456	3.589	50	1	CHGF	endogenous,in-man
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(C1CCCC1)O2	587373888	UGLXZBYKQGGXKF-MRXNPFEDSA-N	293.794	3.710	50	1	CHGF	
CCC=C[C@]1(CC)C[C@H](CC)[C@H](CC(=O)OCC)OO1	2356511778	HZBLNAHIQCGRAY-OFQRWUPVSA-N	284.396	3.801	50	1	CHGF	
CCCCOc1ccc(/C=C/C(=O)OCCCl)cc1	27656451	WFHAPVDGNCYYHH-RMKNXTFCSA-N	282.767	3.661	50	1	CHGF	
CC(=O)OC=CC(C=O)=CC[C@H]1C(C)=CCCC1(C)C	2356788307	CAVLHLDWEWYZDJ-INIZCTEOSA-N	276.376	3.961	50	1	CHGF