smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=C/[N+]([O-])=N/CCCCCCCCO[Si](C)(C)C(C)(C)C	1857614783	XZODYPLJKXAOQQ-ZCXUNETKSA-N	314.546	5.455	50	1	DKGF	
C=C[C@]1(C)CC[C@]2(C)[C@@H](CC[C@@H]3[C@@]24CCC[C@@]3(C)COO4)C1	2356580241	QUHWZVUCAYSQGE-GXUNQHPWSA-N	304.474	5.286	50	1	DKGF	
S=C=N/C=C\CCCCCCCCCCC/C=C\N=C=S	137923165	JHRVTSBUOLCVLY-DZDAAMPGSA-N	322.543	6.511	50	1	DKGF	
CCc1[nH]c2ccc([C@@H](C)CC)cc2c1CCBr	587639434	VWSCJRJOUYDUGH-NSHDSACASA-N	308.263	5.181	50	1	DKGF	
CCc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=C/C#N)CC[C@@H]12	40631419	QXEHBDZHJHVXME-AAFILSKJSA-N	321.464	5.261	50	1	DKGF	
CC(C)=CCC[C@]1(C)CCC[C@@]2(C=O)C(C=O)=C(C)CC[C@@H]12	85842394	JYRCRMSEWJSPSU-XUVXKRRUSA-N	302.458	5.034	50	1	DKGF	
C=C(C)[C@H]1CC=C(C)CCC=C(C(=O)O)CCC=C(C=O)CC1	2356590248	IEWDBOOZNCDGEW-SFHVURJKSA-N	316.441	5.006	50	1	DKGF	
N#CC1=C(Cl)Oc2c(ccc3ccccc23)[C@H]1c1ccccc1	1857620674	CUQBWVMQXHUNOD-GOSISDBHSA-N	317.775	5.338	50	1	DKGF	
CC(C)=CCC[C@]1(C)CCC[C@@]2(C=O)C(C=O)=C(C)CC[C@H]12	14689260	JYRCRMSEWJSPSU-VAMGGRTRSA-N	302.458	5.034	50	1	DKGF	biogenic
CCCCCCCCCCCC/C=N\NC(=O)c1ccncc1	49709061	FZKLLDAEUBQJIN-QNGOZBTKSA-N	317.477	5.108	50	1	DKGF	
CC1=C(/C=C/C(C)=C\C=C/C(=C/C=O)C(C)C)C(C)(C)CCC1	169354327	CVPWPPJZXQFTDS-AZFHCEDVSA-N	312.497	6.353	50	1	DKGF	
Cc1cc(Cl)cc2c(-c3ccccc3Cl)c(CCl)[nH]c12	587623652	LGKKGDPZVABTQY-UHFFFAOYSA-N	324.638	6.189	50	1	DKGF	
C=C(Cl)[C@@](C)(Cl)CC[C@@H](Br)C(C)(C)Cl	1856177	WXODJOCYHUCSME-SCZZXKLOSA-N	322.501	5.298	50	1	DKGF	
C=C(CCC(C)=CCC[C@@H](C)[C@@]12C=C[C@@](C)(CC1)OO2)C(C)C	2356329525	GOKPAHZNOALISE-QHAWAJNXSA-N	318.501	6.151	50	1	DKGF	
Cc1cc(Cl)cc2c(Oc3ccccc3)c(CCl)[nH]c12	587623443	HFCMAKSIQDPMIN-UHFFFAOYSA-N	306.192	5.661	50	1	DKGF	
Fc1cc2c(-c3ccccc3F)c(CCl)[nH]c2cc1Cl	587629517	SYJMXRZJXBRJRT-UHFFFAOYSA-N	312.146	5.505	50	1	DKGF	
CC(=CCCC(C=O)=CC=O)CC[C@@H]1[C@H](C)CCCC1(C)C	2356561995	KJJOHXQEBDCFFY-IEBWSBKVSA-N	304.474	5.280	50	1	DKGF	
[C-]#[N+]C(C)(C)C[C@@H]1C[C@H](C)[C@H]2CC[C@](C)([N+]#[C-])[C@@H]3CCC(=C)[C@@H]1[C@H]23	73140852	OVPVEBDXXUVHDQ-FASAMWFTSA-N	324.512	6.017	50	1	DKGF	
CC(=CCCC(C=O)=CC=O)CC[C@H]1C(C)=CCCC1(C)C	2356640823	RWNRWEHDBKWVOP-IBGZPJMESA-N	302.458	5.200	50	1	DKGF	
CCCCC/C(=C\C/C=C\CCCCCCCC(=O)O)OO	64624850	ITZHGZMZQUJODL-ZKMIVQISSA-N	312.450	5.702	50	1	DKGF	in-vitro
CCCCCCCCC=CCCCCCCCC(=O)OC(C)=O	2356471973	GSYXUNSNAIRSOP-UHFFFAOYSA-N	324.505	6.114	50	1	DKGF	
C[Si](C)(C)O[C@]1(C#N)c2ccccc2CCCC12CCCC2	195515195	QGLQXCVSWJAOQF-LJQANCHMSA-N	313.517	5.154	50	1	DKGF	
CCc1c(CCl)nc2c(C)ccc3c2c1-c1ccccc1C3=O	586994143	WJWYRDMFGDXOPW-UHFFFAOYSA-N	321.807	5.056	50	1	DKGF	
O=C1c2ccccc2-c2c(CCCCCl)cnc3cccc1c23	587104117	OCPMLEQQIFFLLZ-UHFFFAOYSA-N	321.807	5.008	50	1	DKGF	
CCC1=CC[C@H](P(=O)(c2ccccc2)c2ccccc2)C[C@H]1C	1622535	GCMNVACRSQTENH-UTKZUKDTSA-N	324.404	5.135	50	1	DKGF	
CCCCCCCCCC/C=C/[C@@H](CCCCC(=O)O)OO	169622062	IHMXSWBYDAJWDE-WKOYGUFESA-N	314.466	5.577	50	1	DKGF	
CC(C)c1c(CCl)nc2cccc3c2c1-c1ccccc1C3=O	587101806	MWPJXDCKVYSBHF-UHFFFAOYSA-N	321.807	5.308	50	1	DKGF	
CCC=CCC=CC=C[C@@H](CCCCCCCC(=O)O)OO	2356709200	RWKJTIHNYSIIHW-KRWDZBQOSA-N	310.434	5.129	50	1	DKGF	
CCCCC[C@H](/C=C/CCCCCCCCCC(=O)O)OO	140284015	IJZHVZJCTHEXLZ-OKACTXMXSA-N	314.466	5.577	50	1	DKGF	
CC(C)C[C@@H]1SS[C@H](Cc2c[nH]c3ccccc23)S1	14517522	JWOQADDRROCEMB-LSDHHAIUSA-N	309.525	5.537	50	1	DKGF	biogenic
CC1=C(/C=C/C(=C/C=C/C(C)=C/C=O)C(C)C)C(C)(C)CCC1	169347672	ZGYWSXPTARMAPH-BTXZUFQTSA-N	312.497	6.353	50	1	DKGF	
Cc1ccc(-c2csc(/C(C#N)=C\c3cccs3)n2)cc1C	587920129	FUUWZCBLWQOEKB-DHDCSXOGSA-N	322.458	5.553	50	1	DKGF	
Cc1ccc(C(=O)[C@H](Cl)[C@@H](Cl)c2ccc(C)cc2)cc1	1685475	VCSMFHVDNSKBFV-JKSUJKDBSA-N	307.220	5.074	50	1	DKGF	
Fc1cc2c(CCl)c(-c3ccccc3F)[nH]c2cc1Cl	587629705	YIKMNTTUVJDDIG-UHFFFAOYSA-N	312.146	5.505	50	1	DKGF	
CC(C)CC1SSC(Cc2ccccc2)SS1	13376446	FVENSMBZFBGXEZ-UHFFFAOYSA-N	302.555	5.704	50	1	DKGF	biogenic
C/C=C/[C@H](C/C=C\C/C=C\CCCCCCCC(=O)OC)OO	102182849	GSDDTQBCPWWRBN-BJSKRMGPSA-N	324.461	5.217	50	1	DKGF	
O=[N+]([O-])c1ccc2c(-c3ccccc3Cl)c(CCl)[nH]c2c1	587643569	GLNPTKITCGSFFM-UHFFFAOYSA-N	321.163	5.135	50	1	DKGF	
CSc1ccc(-c2csc(C(C#N)=C3CCCC3)n2)cc1	587924656	HSJHWJRFPKXFIG-UHFFFAOYSA-N	312.463	5.383	50	1	DKGF	
CCCCC/C=C/C/C=C/[C@@H](CCCCCCC(=O)O)OO	32789968	RGJSGXNKRWWCOQ-DLNSNMPISA-N	312.450	5.353	50	1	DKGF	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](Cl)CC[C@]43C)[C@H]1CCC2=O	299813208	JBTQLUUOBPYIPP-XBZJWKGHSA-N	308.893	5.206	50	1	DKGF	
COc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2CCl)cc1	587628378	NEKHTRURZBSQKN-UHFFFAOYSA-N	324.182	5.375	50	1	DKGF	
C/C1=C/C[C@@H]2C(C(C)C)=CC(=O)[C@@]2(C)C/C=C(\C)CC[C@H]1OO	169342707	KAXUBHIBOUNYIH-FDKYBGOVSA-N	318.457	5.099	50	1	DKGF	
CC1=CCCC(C)(C)[C@@H]1/C=C/C(=C\C=C/C(C)=C/C=O)C1CC1	169347547	UCILZFFUMBDFRC-JXLWGOCASA-N	310.481	5.963	50	1	DKGF	
CCCC/C=C/[C@@H](CCCCCCCCCCC(=O)O)OO	169622041	GGEXMBMLNPHTTK-WKOYGUFESA-N	314.466	5.577	50	1	DKGF	
CCCCCC=CCC=C[C@@H](CCCCCCC(=O)O)OO	2356517707	RGJSGXNKRWWCOQ-KRWDZBQOSA-N	312.450	5.353	50	1	DKGF	
[C-]#[N+][C@H]1[C@@H](c2c[nH]c3ccccc23)[C@H](C(=C)C)CC[C@]1(C)C=C	205359000	KGWATBYKCMCFLC-ZFCZOSEKSA-N	304.437	5.718	50	3	DKGF	
C=C[C@](C)(Cl)[C@@H](Cl)C=CC(=CCl)C(Cl)Cl	2356735285	MJXNFVWOGHDQLN-WPRPVWTQSA-N	308.463	5.260	50	1	DKGF	
N#C/C(=C\c1ccc(NC2CCCCC2)cc1)c1ccccc1	84651933	GVMKYVSMMVCYQM-XDJHFCHBSA-N	302.421	5.495	50	1	DKGF	
CCCCCCCCC[C@@H](/C=C/CCCCCC(=O)O)OO	169622052	JVDRJMPWJBXKOI-VMEIHUARSA-N	314.466	5.577	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(CCl)c2c1	587642411	NKUQSSSYMDBJKX-LBPRGKRZSA-N	315.819	6.226	50	1	DKGF	
C/C1=C\C[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2C/C=C(\C)[C@H](OO)CC1	169333685	CPQCREOKZWJGEH-KULLGQINSA-N	320.473	5.179	50	1	DKGF	
C1CCCCCC2(CCCCC1)OOCCCCCOO2	43273915	PECAGRNYGNMJSZ-UHFFFAOYSA-N	300.439	5.068	50	1	DKGF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@](C)(N=C=S)[C@H]2CCC=C[C@H]12	2356336550	KZXDVJJOMQYNRC-KNJMJIDISA-N	317.542	6.223	50	1	DKGF	
C=C(C=O)[C@@H]1CCC(C)=CCCC(C)=CCC[C@@]2(C)O[C@@H]2C1	2356580851	CECHGFZFJNLAFP-VAMGGRTRSA-N	302.458	5.152	50	1	DKGF	
CCCCCCC/C=C/[C@H](CCCCCCCC(=O)O)OO	169622068	DIKRZYGTMAMIKZ-GWKQRERASA-N	314.466	5.577	50	1	DKGF	in-vitro
C/C=C/[C@@H](C/C=C\C/C=C\CCCCCCCC(=O)OC)OO	102182845	GSDDTQBCPWWRBN-FGYTWNTPSA-N	324.461	5.217	50	1	DKGF	
COc1ccc(SSc2nc3ccccc3s2)cc1	32179366	RKEJKLZEGHLGBY-UHFFFAOYSA-N	305.449	5.104	50	1	DKGF	
CC1=C(/C=C/C(C)=C/C=C/C(=C/C=O)C(C)C)C(C)(C)CCC1	169354377	CVPWPPJZXQFTDS-QMTVOAFGSA-N	312.497	6.353	50	1	DKGF	
O=C(Cl)CCCCCCCC(=O)c1coc2ccccc12	587280391	CRMBNJXRSHTILI-UHFFFAOYSA-N	306.789	5.112	50	1	DKGF	
CC1=C[C@@H]2[C@@H]3CC[C@H](C(C)C)[C@]3(C)CC[C@]2(C)[C@@H](OO)CC1	2356801647	QTPLQKSQSCHRMV-XUFBONQXSA-N	306.490	5.690	50	1	DKGF	
C=C(Cl)[C@](Br)(CCl)CC[C@H](Cl)C(C)C	1856105	YKQBFQQKYNOHNV-VHSXEESVSA-N	322.501	5.155	50	1	DKGF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2CCC=C[C@@H]12	2356336548	KZXDVJJOMQYNRC-FSGKZVOOSA-N	317.542	6.223	50	1	DKGF	
CCCC[C@H](/C=C/C/C=C/CCCCCCCC(=O)O)OO	102182716	UNIRNFOYQCHZDZ-GMZFFASYSA-N	312.450	5.353	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c([C@H](C)Cl)c(-c3ccccc3)c2c1	587639389	ULMTUGDLLATOSZ-KBPBESRZSA-N	311.856	6.648	50	1	DKGF	
Cc1ccc2c3c(cc([C@H](C)Cl)nc13)-c1ccccc1C2=O	586992427	BJPAESPUUWUAPI-NSHDSACASA-N	307.780	5.054	50	1	DKGF	
O=CCCCCCCCCCCCCCCC/C=C\N=C=S	34187262	QQJYXSXRDNGFLK-ICFOKQHNSA-N	323.546	6.653	50	1	DKGF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@@H](Cl)CCC3	587103124	DCBAMOJHCGVYKA-HNNXBMFYSA-N	319.791	5.062	50	1	DKGF	
C=C1CCC=C(C)CC[C@@H]2[C@H](C(C)(C)O)CC[C@@]2(C)C[C@H]1OO	2356526950	QCQFNHYMESGOIQ-MLYOOKFZSA-N	322.489	5.115	50	1	DKGF	
N#CC(=C1CCCC1)c1nc(-c2cccc(Cl)c2)cs1	587920360	INBDBRRKXMAVDJ-UHFFFAOYSA-N	300.814	5.315	50	1	DKGF	
C/C(=C/C=O)CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C	34212971	YSJWBHJPPCIDPA-HMYVTKJCSA-N	304.474	5.542	50	1	DKGF	
C=C(c1ccccc1)N(C(=O)CCl)c1cccc2ccccc12	103197222	APNKAUJMCWNYJS-UHFFFAOYSA-N	321.807	5.083	50	1	DKGF	
C=C(C=O)[C@@H]1CCC(C)=CCCC(C)=CCC[C@]2(C)O[C@@H]2C1	2356580849	CECHGFZFJNLAFP-AQNXPRMDSA-N	302.458	5.152	50	1	DKGF	
C=C1CC[C@@H](Br)C(C)(C)[C@@]12CCC(C)=C(Cl)C2	2356624564	HJKIRZGFBITYIH-UKRRQHHQSA-N	317.698	5.809	50	1	DKGF	
Cc1c(CCl)[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c12	587626960	YSIZXEBXKIHPPU-UHFFFAOYSA-N	315.644	5.253	50	1	DKGF	
C=C(CCC(C)=CCC[C@H](C)[C@@]12C=C[C@@](C)(CC1)OO2)C(C)C	2356329524	GOKPAHZNOALISE-PCCBWWKXSA-N	318.501	6.151	50	1	DKGF	
CC1(C)[C@H]2CCC(=CN=C(Cl)Cl)C[C@@]2(C)CC[C@H]1Cl	2356332467	FWCLKTGCAXVCAJ-LALPHHSUSA-N	322.707	5.938	50	1	DKGF	
C[C@]1(CCF)CC=C2[C@@H](CC[C@@H]3[C@](C)(C(=O)F)CCC[C@@]23C)C1	27640253	KEHIUHIQIPZQRY-ARSBKQPYSA-N	324.455	5.791	50	1	DKGF	
CC(C)C[C@H]1SS[C@@](C)(c2c[nH]c3ccccc23)S1	2356625759	YQUWBLJTTTZQHE-CABCVRRESA-N	309.525	5.841	50	1	DKGF	
C=C(Cl)[C@@](Br)(CCl)CC[C@@H](Cl)C(C)C	1856107	YKQBFQQKYNOHNV-ZJUUUORDSA-N	322.501	5.155	50	1	DKGF	
Cc1ccc(/C(=C(\C#N)c2ccccc2)c2ccc(O)cc2)cc1	13650267	YCHUKCZZGUEKDH-DQRAZIAOSA-N	311.384	5.183	50	1	DKGF	
CCC[C@H]1CCCCC12OOC1(CCCC[C@H]1CCC)OO2	38155679	JCSHODKHROYBBX-OQSMONGASA-N	312.450	5.270	50	1	DKGF	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](Cl)CC[C@@]43C)[C@H]1CCC2=O	3978378	JBTQLUUOBPYIPP-GTTLQXADSA-N	308.893	5.206	50	1	DKGF	
CCCCCCCCCCC[C@@H](/C=C/CCCC(=O)O)OO	169622048	XBRKDJRIAFDAOR-VMEIHUARSA-N	314.466	5.577	50	1	DKGF	
S=C=NC=CCCCCCCCCCCCC=CN=C=S	2356442600	JHRVTSBUOLCVLY-UHFFFAOYSA-N	322.543	6.511	50	1	DKGF	
N#CC1=C(Cl)Oc2ccc3ccccc3c2[C@@H]1c1ccccc1	1857595172	FIEGEZKTHQGVLG-GOSISDBHSA-N	317.775	5.338	50	1	DKGF	
[C-]#[N+][C@@H]1[C@@H]2c3c([nH]c4ccccc34)C(C)(C)[C@H]2CC[C@@]1(C)CC	584904679	BWQHHWNHLMXCLS-QBGRRASTSA-N	306.453	5.657	50	1	DKGF	in-vitro
C=CCOOC1(OOCC=C)CCCCCCCCCCC1	38158824	SHHWBKDKYBZJKJ-UHFFFAOYSA-N	312.450	5.256	50	1	DKGF	
CC[C@@]1(c2cccs2)C(C=O)=CC=C(c2cccs2)[C@H]1C	40425096	VKJSOKDBZKSIOS-ACJLOTCBSA-N	314.475	5.316	50	1	DKGF	
O=C(c1coc2ccc(Cl)cc12)[C@H](Cl)c1ccccc1	587278768	SZOVIMVWLKZPEJ-OAHLLOKOSA-N	305.160	5.249	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c(-c3ccccc3F)c(SC#N)c2c1	587641957	KYNNZIXGAZGZPU-LBPRGKRZSA-N	324.424	6.061	50	1	DKGF	
CC1=CC[C@@H]2[C@@H]1C=C(/C(C)=C/CCC(C)C)CC[C@]2(C)OO	136636141	OVPISQXBLFJRON-MBUPMFFXSA-N	304.474	5.920	50	1	DKGF	
C=C[C@@](C)(Cl)[C@@H](Cl)/C=C/C(=C\Cl)C(Cl)Cl	136976419	MJXNFVWOGHDQLN-KTVTWTSSSA-N	308.463	5.260	50	1	DKGF	
CC1=CCC(C)=C(C)[C@]12CC[C@](C)(Cl)[C@@H](Br)C2	2356807942	YHOUJXQBZHXTHW-KKUMJFAQSA-N	317.698	5.604	50	1	DKGF	
CC1(C)C[C@]2(c3ccccc3)CC[C@@](c3ccccc3)(C1)OO2	100862656	FSJONRKDALJMNQ-SFTDATJTSA-N	308.421	5.339	50	1	DKGF	
CCC1=CC[C@@H](P(=O)(c2ccccc2)c2ccccc2)C[C@@H]1C	1622534	GCMNVACRSQTENH-LAUBAEHRSA-N	324.404	5.135	50	1	DKGF	
Cc1cc(Cl)cc2c(CCCl)c(-c3ccccc3)[nH]c12	587624190	ZKTRKCXLIZVHAJ-UHFFFAOYSA-N	304.220	5.578	50	1	DKGF	
O=CCCCCCCCCCCCCCCC=CN=C=S	2356801331	RMSMASCEAYXZGI-UHFFFAOYSA-N	309.519	6.263	50	1	DKGF	
CC(C)=CC[C@H](O)/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=O	32296456	UXONXAKNRFMJGZ-UGGRNDNRSA-N	304.474	5.302	50	1	DKGF	biogenic,in-vitro
CC(=CC=O)CCC=C(C)CCC=C(C)CC[C@H]1OC1(C)C	2356523630	YSJWBHJPPCIDPA-LJQANCHMSA-N	304.474	5.542	50	1	DKGF	
C/C(C#N)=C1/CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253685320	DVNPKQWDHKESQF-BSIZGOEGSA-N	323.480	5.358	50	1	DKGF	
O=c1cc(-c2ccc(CCl)cc2)oc2c1ccc1ccccc12	1772592287	FMLVMQIQBSZNAM-UHFFFAOYSA-N	320.775	5.352	50	1	DKGF	
C=C[C@@](C)(O)C/C=C1\[C@@](C)(OO)CC[C@H]2C(C)(C)CCC[C@]12C	145982410	JNJLWLGFCTZBKA-NMSUVIDSSA-N	322.489	5.115	50	1	DKGF	
CC(=CCCC(C)C)C1=C[C@@H]2C(C)=CC[C@H]2[C@@](C)(OO)CC1	2356496810	OVPISQXBLFJRON-AQNXPRMDSA-N	304.474	5.920	50	1	DKGF	
CC1=CCC(=C(C)C)C[C@@H]2O[C@]2(C)CC=C[C@@]2(C)CC[C@H]1OO2	2356483701	UELHJSFKTYFPFX-FUMNGEBKSA-N	318.457	5.036	50	1	DKGF	
C=C(c1ccccc1)[C@H]1OOC2(CCCC2)O[C@@H]1c1ccccc1	95583694	GJPQGLPMKHQFPR-WOJBJXKFSA-N	322.404	5.058	50	1	DKGF	
CCCC[C@]1(C)C[C@](C)(OCC23CC4CC(CC(C4)C2)C3)OO1	95576989	JSITUYJZHKRYAB-MJMGGKPFSA-N	322.489	5.236	50	1	DKGF	
C1SSCSSCSSCSS1	14616825	DDDXBICAZMABSA-UHFFFAOYSA-N	312.644	5.356	50	1	DKGF	biogenic
CCC=CCC=CCC=CCCCCCC[C@H](OO)C(=O)O	2356687038	BFDKCISGMFXZOW-KRWDZBQOSA-N	310.434	5.129	50	1	DKGF	
CC[C@]1(c2cccs2)C(C=O)=CC=C(c2cccs2)[C@H]1C	40425098	VKJSOKDBZKSIOS-FZKQIMNGSA-N	314.475	5.316	50	1	DKGF	
CC1=C(/C=C/C(C)=C\C=C\C(=C\C=O)C2CC2)C(C)(C)CCC1	71318423	XWXWDDUBCPVANR-WPSWIXLESA-N	310.481	6.107	50	1	DKGF	
Fc1cccc(Cl)c1-c1c(CCl)[nH]c2cccc(F)c12	587634364	WGWGZJKCUBSOAQ-UHFFFAOYSA-N	312.146	5.505	50	1	DKGF	
CC1=CCCC(C)(C)[C@H]1/C=C/C(=C/C=C\C(C)=C\C=O)C1CC1	71317201	UCILZFFUMBDFRC-RYDOYEAASA-N	310.481	5.963	50	1	DKGF	
Fc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2CCl)cc1	587631004	UIYPKEYTTNEWFM-UHFFFAOYSA-N	312.146	5.505	50	1	DKGF	
Oc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2CCCl)cc1	587628362	MDVBUFTZWMMTPS-UHFFFAOYSA-N	324.182	5.114	50	1	DKGF	
C[C@]1(CCF)CC=C2[C@@H](CC[C@H]3[C@](C)(C(=O)F)CCC[C@@]23C)C1	27640266	KEHIUHIQIPZQRY-XTDQBWQRSA-N	324.455	5.791	50	1	DKGF	
CC1=C(/C=C/C(=C/C=C\C(C)=C\C=O)C2CC2)C(C)(C)CCC1	71329840	BBWLSVCIBPPDQY-QQKIIDFWSA-N	310.481	6.107	50	1	DKGF	
C=C(C=O)[C@@H]1CCC(C)=CCCC(C)=CCC[C@]2(C)O[C@H]2C1	2356580848	CECHGFZFJNLAFP-AABGKKOBSA-N	302.458	5.152	50	1	DKGF	
CCCC/C=C/[C@H](C/C=C\CCCCCCCC(=O)O)OO	102182702	SYVVYQKENYQBSX-NFRZHSTLSA-N	312.450	5.353	50	1	DKGF	
C[N@+]1(CCl)[C@H]2C=C(c3ccccc3-c3ccccc3)C[C@H]1CC2	261181139	WDYVPLUNLVBVMN-PWHSHALESA-N	324.875	5.315	50	1	DKGF	
C=C(C)[C@@H]1C/C=C(\C=O)CC[C@H]2O[C@]2(C)CC/C=C(\C)CC1	169317009	BKIITODBJFJABE-TWQPOYEYSA-N	302.458	5.152	50	1	DKGF	
COc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl	28869363	KGFZDWAEBKKPMK-UHFFFAOYSA-N	317.599	5.533	50	1	DKGF	in-vitro
CC1=CC[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2CC=C(C)[C@@H](OO)CC1	2356338736	CPQCREOKZWJGEH-GSEOLPGOSA-N	320.473	5.179	50	1	DKGF	
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(CCl)cc1	27520017	CXPLNAUEXZJCBI-RBUKOAKNSA-N	302.845	5.818	50	1	DKGF	
C[C@]12CC[C@H](Cl)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12	2356695496	JBTQLUUOBPYIPP-LXSMPZMBSA-N	308.893	5.206	50	1	DKGF	
CCCC/C=C/[C@@H](C/C=C\CCCCCCCC(=O)O)OO	102182698	SYVVYQKENYQBSX-MGOXPUIKSA-N	312.450	5.353	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c([C@@H](C)Cl)c(-c3ccccc3)c2c1	587639392	ULMTUGDLLATOSZ-ZIAGYGMSSA-N	311.856	6.648	50	1	DKGF	
CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC[C@@H](OO)/C(C)=C\C[C@H]12	169339075	XIWBBVNJGMKOMD-KDBHGJPKSA-N	318.457	5.243	50	1	DKGF	
CC1=CCC(=C(C)C)C[C@H]2O[C@]2(C)CC=C[C@@]2(C)CC[C@H]1OO2	2356483703	UELHJSFKTYFPFX-YSTOQKLRSA-N	318.457	5.036	50	1	DKGF	
CCCCC1(CCCC)OOC(CCCC)(CCCC)OO1	49872076	PDYXCJLTYCRROS-UHFFFAOYSA-N	316.482	6.050	50	1	DKGF	
C=C[C@@](C)(Cl)[C@@H](Cl)C=CC(=CCl)C(Cl)Cl	2356735284	MJXNFVWOGHDQLN-WCBMZHEXSA-N	308.463	5.260	50	1	DKGF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/C[C@H](O)/C(C)=C/C=O	238748737	IOLYOWBMRPDANC-SJLVIDHFSA-N	304.474	5.302	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c(CCl)c(-c3ccccc3F)c2c1	587643539	VLMWCBNWAVVWCG-LBPRGKRZSA-N	315.819	6.226	50	1	DKGF	
CC1=CC[C@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC=C(C)[C@@H](OO)CC1	2356593425	KAXUBHIBOUNYIH-BJLQDIEVSA-N	318.457	5.099	50	1	DKGF	
CC[C@@H](C)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587955345	HYHCLSWSXZOCGY-SSDOTTSWSA-N	300.296	5.734	50	1	DKGF	
CCCCCCCCCCCC[C@@H](Br)C(C)=O	1625795	DFPQFFUBBOPUGQ-OAHLLOKOSA-N	305.300	5.650	50	1	DKGF	
CCCCCCCCCCCCCC[C@H](Br)C=O	59269531	UNCLDPYYBFIMJH-INIZCTEOSA-N	319.327	6.040	50	1	DKGF	
C/C1=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2C/C=C(/C)[C@H](OO)CC1	169342704	KAXUBHIBOUNYIH-LDYXHNMESA-N	318.457	5.099	50	1	DKGF	
Cc1ccc2c3c(cc([C@@H](C)Cl)nc13)-c1ccccc1C2=O	586992421	BJPAESPUUWUAPI-LLVKDONJSA-N	307.780	5.054	50	1	DKGF	
N#C/C(=C\c1cc2ccccc2c2ccccc12)c1ccccc1	1625664	IVMUXVJUQKUNTR-HMMYKYKNSA-N	305.380	6.057	50	1	DKGF	
C/C=C/c1cc(Oc2ccccc2)ccc1OCCSC#N	27322272	GLVDERWDPMKHQK-QHHAFSJGSA-N	311.406	5.105	50	1	DKGF	
N#CSc1c(-c2ccccc2F)[nH]c2ccc(F)c(Cl)c12	587629297	JCXRLVSNWHTXBU-UHFFFAOYSA-N	320.751	5.340	50	1	DKGF	
C=CCSSc1nc2ccc(C(F)(F)F)cc2s1	1772581900	CDXKMMHHIGDMAS-UHFFFAOYSA-N	307.387	5.241	50	1	DKGF	
Cc1cc(Cl)cc2c(-c3ccccc3)c([C@H](C)Cl)[nH]c12	587623656	LGOXETDRJXJRAM-NSHDSACASA-N	304.220	6.097	50	1	DKGF	
C/C1=C/C[C@]2(C)CC(=O)[C@@H](C(C)C)[C@H]2C/C=C(\C)[C@H](OO)CC1	49784055	CPQCREOKZWJGEH-MWFBXNFMSA-N	320.473	5.179	50	1	DKGF	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](Cl)CC[C@@]43C)[C@@H]1CCC2=O	17027407	JBTQLUUOBPYIPP-IEYLFTFUSA-N	308.893	5.206	50	1	DKGF	
C=C1CC[C@H]2C(=C(C)C)C(=O)C[C@]2(C)C/C=C(\C)CC[C@@H]1OO	238743215	LYFGNPGVAPNYLI-SQKNFRRZSA-N	318.457	5.243	50	1	DKGF	
Oc1cc(CCl)ccc1Oc1ccc(Cl)cc1Cl	28869356	XVCALTYAVXDHNO-UHFFFAOYSA-N	303.572	5.230	50	1	DKGF	in-vitro
ClC[C@@H](Cl)c1nc2ccc(Sc3ccccc3)cc2[nH]1	587008963	STPJEUMXUMLYIB-GFCCVEGCSA-N	323.248	5.233	50	1	DKGF	
[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@H]3C[C@@H](C)[C@@](C)(C#N)[C@H]4CC[C@H]1[C@@H]2[C@H]34	299862534	NHZMPRSFFNNATG-RMBRTBKZSA-N	324.512	5.559	50	1	DKGF	
[C-]#[N+]C(C)(C)C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@@]3([N+]#[C-])CC=C(C)[C@@H]1[C@H]23	238752753	WLYRKJCWPRZCBC-XQOOQLJESA-N	324.512	6.017	50	1	DKGF	
C=C1[C@H](C)CC=C(C)[C@]12CC[C@@](C)(Cl)[C@H](Br)C2	2356455601	ZHEYWLRSNQPHEB-JUDXGUMMSA-N	317.698	5.460	50	1	DKGF	
Cc1ccc(C(=O)[C@@H](Cl)[C@@H](Cl)c2ccc(C)cc2)cc1	1685473	VCSMFHVDNSKBFV-HOTGVXAUSA-N	307.220	5.074	50	1	DKGF	
[C-]#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@@]1(C)C=C	55683068	SLUFHMQYBPOTFZ-XJRBWHPUSA-N	304.437	5.433	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3F)c(CCl)c2c1	587641911	KRPGQFZMASESOF-GFCCVEGCSA-N	315.819	6.226	50	1	DKGF	
CCCCCCCCC[C@H](/C=C/CCCCCC(=O)O)OO	169622053	JVDRJMPWJBXKOI-OKACTXMXSA-N	314.466	5.577	50	1	DKGF	
O=[N+]([O-])c1ccc2c(CCl)c(-c3ccc(Cl)cc3)[nH]c2c1	587644773	NCFSFXCNMUXMIU-UHFFFAOYSA-N	321.163	5.135	50	1	DKGF	
C=C[C@](C)(O)CC=C1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)OO	2356495894	JNJLWLGFCTZBKA-MVJPYGJCSA-N	322.489	5.115	50	1	DKGF	
C=C1CC[C@@H]2C(=C(C)C)C(=O)C[C@]2(C)CC=C(C)CC[C@@H]1OO	2356452311	LYFGNPGVAPNYLI-KPFFTGBYSA-N	318.457	5.243	50	1	DKGF	
CCOC(=O)/C=C/[C@@H](CC)O[Si](C(C)C)(C(C)C)C(C)C	195497450	YRYUITSZIIQWIE-LPQFERQCSA-N	314.542	5.076	50	1	DKGF	
CC(/C=C\C=C(/C)C1=CC2=C(CCC1)CCCC2(C)C)=C\C=O	38440685	ARNSYHHHMPKWSV-ZFDCRCAWSA-N	310.481	6.251	50	1	DKGF	
CCCCCCCCC/C=C(\C#N)c1ccc(Cl)c(Cl)c1	169329409	FLDLRIKPVUXZNU-MHWRWJLKSA-N	324.295	7.041	50	1	DKGF	
Cc1cc(Cl)cc2c(CCCl)c(-c3ccc(O)cc3)[nH]c12	587623583	JVUNAHXGZPKFLE-UHFFFAOYSA-N	320.219	5.284	50	1	DKGF	
CC1(C)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@]4(O)CCl	2356626539	BOHSULPVIZQJSM-QPIKJRODSA-N	324.936	5.389	50	1	DKGF	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](Cl)CC[C@]43C)[C@H]1CCC2=O	485993	JBTQLUUOBPYIPP-RHHQKXHJSA-N	308.893	5.206	50	1	DKGF	
C=C[C@](C)(Cl)[C@H](Cl)/C=C/C(=C/Cl)C(Cl)Cl	238789448	MJXNFVWOGHDQLN-DRMZPRFZSA-N	308.463	5.260	50	1	DKGF	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C=O)=C\C=O	166744605	HZGINAUBYAMOBF-AVNCOZOESA-N	302.458	5.510	50	1	DKGF	
C/C1=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2C/C=C(\C)[C@H](OO)CC1	49802839	KAXUBHIBOUNYIH-ICCBXIMKSA-N	318.457	5.099	50	1	DKGF	
CC(C)=CCC[C@]1(C)CCC[C@]2(C=O)C(C=O)=C(C)CC[C@H]12	14689256	JYRCRMSEWJSPSU-AQNXPRMDSA-N	302.458	5.034	50	1	DKGF	biogenic,in-vitro
C[C@@H](Cl)c1[nH]c2cc(Cl)c(F)cc2c1-c1ccccc1	587628196	JPEAYUBZMSBEMA-SECBINFHSA-N	308.183	5.927	50	1	DKGF	
N#CSc1c(-c2ccc(F)cc2)[nH]c2ccc(F)c(Cl)c12	587631195	XJBUFHBINYGNGA-UHFFFAOYSA-N	320.751	5.340	50	1	DKGF	
Cc1ccc(/C=C(/C#N)c2nc3cc4ccccc4cc3[nH]2)cc1	587187610	JIJGEFRLAIUHPG-ZDLGFXPLSA-N	309.372	5.089	50	1	DKGF	
Cc1cc(CBr)c2c(C)cc3occ(C)c3cc1-2	2356800795	QGWNZLJTNXQQIR-UHFFFAOYSA-N	303.199	5.358	50	1	DKGF	
CC/C=C/C=C/[C@H](C/C=C\CCCCCCCC(=O)O)OO	102182777	FLJRXICXLUZYBE-BVWAIBLFSA-N	310.434	5.129	50	1	DKGF	
CCCCC/C=C\[C@H](CCCCCCCCCC(=O)O)OO	169622066	WANQBDVIYMNZPQ-VWILAXROSA-N	314.466	5.577	50	1	DKGF	
C=CCCOOC1(OOC)CCCCCCCCCCC1	38158819	JXYDYQWSGNBDJH-UHFFFAOYSA-N	300.439	5.090	50	1	DKGF	
C[C@]1(CCF)CC=C2[C@H](CC[C@H]3[C@](C)(C(=O)F)CCC[C@@]23C)C1	27640270	KEHIUHIQIPZQRY-TVFZMDHNSA-N	324.455	5.791	50	1	DKGF	
CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CCC=C(C=O)[C@H]1C=O	2356442513	FFNRZJMOPKJSEP-YSIASYRMSA-N	302.458	5.056	50	1	DKGF	
CCC/C=C\[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	8219608	UKAYSZOBJMGOTG-NVZNDERGSA-N	310.434	5.129	50	1	DKGF	in-vitro
CC1(C)[C@@H](Cl)CC[C@]2(C)CC(=CN=C(Cl)Cl)CC[C@@H]12	2356332468	FWCLKTGCAXVCAJ-SLEUVZQESA-N	322.707	5.938	50	1	DKGF	
CC[C@@H](/C=C/C=C/C/C=C\CCCCCCCC(=O)O)OO	102182792	RKSYUYCKHRVFNL-AJTJWHEXSA-N	310.434	5.129	50	1	DKGF	
CC1=CCCC(C)(C)[C@H]1/C=C/C(=C\C=C\C(C)=C\C=O)C1CC1	38304696	UCILZFFUMBDFRC-WTVJEHSGSA-N	310.481	5.963	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c(CCl)c(-c3ccc(F)cc3)c2c1	587643785	WUCFTEJMWDTOFP-GFCCVEGCSA-N	315.819	6.226	50	1	DKGF	
Cc1cc(Cl)cc2c(SC#N)c(-c3ccc(F)cc3)[nH]c12	587624778	RBIVNOHZIZVBAF-UHFFFAOYSA-N	316.788	5.509	50	1	DKGF	
N#CC(=C1CCCCC1)c1nc(-c2ccc(F)c(F)c2)cs1	7846480	ODYWTXTZZRXTON-UHFFFAOYSA-N	316.376	5.330	50	1	DKGF	
Cc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2CCl)cc1	587629017	YCKJWRBHPQZJIN-UHFFFAOYSA-N	308.183	5.675	50	1	DKGF	
CC1=CCCC(C)(C)[C@H]1/C=C/C(=C/C=C/C(C)=C/C=O)C1CC1	38329500	UCILZFFUMBDFRC-DTWXHMLDSA-N	310.481	5.963	50	1	DKGF	
CC(C)C[C@@H]1SS[C@@](C)(c2c[nH]c3ccccc23)S1	238744249	YQUWBLJTTTZQHE-GJZGRUSLSA-N	309.525	5.841	50	1	DKGF	
Cc1cc(Cl)cc2c(SC#N)c(-c3ccccc3F)[nH]c12	587624870	VTDIELLMTUZHKG-UHFFFAOYSA-N	316.788	5.509	50	1	DKGF	
Fc1cc2c(CCCl)c(-c3ccccc3)[nH]c2cc1Cl	587627747	ADYSCVMGEKKCRI-UHFFFAOYSA-N	308.183	5.409	50	1	DKGF	
ClC1=C2SSN=C2c2ccccc2C(Cl)=C1Cl	216026417	ITIUJMODZBYMJM-UHFFFAOYSA-N	320.653	5.396	50	1	DKGF	
CC(C)c1ccc(Oc2c(CCl)[nH]c3cccc(F)c23)cc1	587633078	QNLUSJXDAWSSRU-UHFFFAOYSA-N	317.791	5.962	50	1	DKGF	
C=C[C@]1(C)CC[C@H]2C(=C1C#N)c1c([nH]c3ccccc13)C2(C)C	200700276	KTONQTZUWGFNIE-LHSJRXKWSA-N	302.421	5.339	50	1	DKGF	
Clc1sc(Cl)c2c1[C@@H](Cl)C[C@H]2Br	5851078	INIATLNNCALISB-GBXIJSLDSA-N	306.439	5.175	50	1	DKGF	
CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC=C(C)[C@H](OO)CC1	254134676	XIWBBVNJGMKOMD-YVWKXTFCSA-N	318.457	5.243	50	1	DKGF	
CC1=CCCC(C)(C)[C@@H]1/C=C/C(=C\C=C\C(C)=C\C=O)C1CC1	38304695	UCILZFFUMBDFRC-VTYJYZLHSA-N	310.481	5.963	50	1	DKGF	
CCCCCCCCCC[C@H](/C=C/CCCCC(=O)O)OO	169622051	UAXVXLDKRQZQES-OKACTXMXSA-N	314.466	5.577	50	1	DKGF	
CCCCCCCCCC/C=C/[C@H](CCCCC(=O)O)OO	169622063	IHMXSWBYDAJWDE-GWKQRERASA-N	314.466	5.577	50	1	DKGF	
O=C(Cl)CCCCCCCCC(=O)c1coc2ccccc12	587280647	PJJGWRSUAPQYHF-UHFFFAOYSA-N	320.816	5.502	50	1	DKGF	
N#CSc1c2ccccc2cn1C12CC3CC(CC(C3)C1)C2	40380070	FQJOEWOMKCTQCZ-UHFFFAOYSA-N	308.450	5.140	50	1	DKGF	
N#C/C(=C\c1cccnc1)c1c(-c2ccccc2)[nH]c2ccccc12	217036480	OSQFEFTUWOOLNC-QGOAFFKASA-N	321.383	5.294	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c(CCl)c(Oc3ccccc3)c2c1	587639423	VQAGJCQWQYRSAC-CYBMUJFWSA-N	313.828	6.213	50	1	DKGF	
CC1=CC[C@]2(C)CC(=O)[C@H](C(C)C)[C@@H]2CC=C(C)[C@H](OO)CC1	2356338740	CPQCREOKZWJGEH-MTFMMBMASA-N	320.473	5.179	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c(-c3ccccc3)c(CCCl)c2c1	587639555	ZMNOEXCUIOREOL-AWEZNQCLSA-N	311.856	6.130	50	1	DKGF	
C=C(C)[C@@H]1CC=C(C=O)CC[C@H]2O[C@@]2(C)CCC=C(C)CC1	2356457920	BKIITODBJFJABE-ZCNNSNEGSA-N	302.458	5.152	50	1	DKGF	
CCCCCCC[C@H](/C=C\CCCCCCCC(=O)O)OO	169622055	WWEFPLFGKQOHPE-MLRPBERTSA-N	314.466	5.577	50	1	DKGF	
C/C(C#N)=C1/CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253685327	DVNPKQWDHKESQF-HHCIWLSBSA-N	323.480	5.358	50	1	DKGF	
C=C[C@@](C)(Cl)[C@H](Cl)C=CC(=CCl)C(Cl)Cl	2356735282	MJXNFVWOGHDQLN-PSASIEDQSA-N	308.463	5.260	50	1	DKGF	
CC(C)C[C@@H]1SS[C@](C)(c2c[nH]c3ccccc23)S1	2356625761	YQUWBLJTTTZQHE-LSDHHAIUSA-N	309.525	5.841	50	1	DKGF	
C=C1[C@H](C)CC=C(C)[C@]12CC[C@](C)(Cl)[C@@H](Br)C2	2356455602	ZHEYWLRSNQPHEB-SDJAHQOYSA-N	317.698	5.460	50	1	DKGF	
Fc1ccc2[nH]c(CCl)c(Oc3ccccc3)c2c1Cl	587628387	NOCZXPFDLCECLG-UHFFFAOYSA-N	310.155	5.492	50	1	DKGF	
C/C(=C\C=O)CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C	34212969	YSJWBHJPPCIDPA-CRVSJLGISA-N	304.474	5.542	50	1	DKGF	
CC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C/C/C=C(/C=O)[C@H]1C=O	33954870	FFNRZJMOPKJSEP-GOOUEOIKSA-N	302.458	5.056	50	1	DKGF	
CCCCC/C=C\C[C@H](/C=C/C=C\CCCCC(=O)O)OO	219946058	NBHLHVQEXIPLAI-NHRFXGAXSA-N	310.434	5.129	50	1	DKGF	in-vitro
S=C(SSc1cccc2ccccc12)N1CCCCC1	1857760323	FMASKSLFLLUQDD-UHFFFAOYSA-N	319.520	5.351	50	1	DKGF	
CC1=C(/C=C/C(=C\C=C\C(C)=C\C=O)C(C)C)C(C)(C)CCC1	71318433	ZGYWSXPTARMAPH-XBXBTWRXSA-N	312.497	6.353	50	1	DKGF	
C[C@]12CC[C@@H]3[C@@H](CC[C@H]4C[C@@H](Cl)CC[C@@]43C)[C@@H]1CCC2=O	78960097	JBTQLUUOBPYIPP-DBQFFBIKSA-N	308.893	5.206	50	1	DKGF	
CC1=C(/C=C/C(=C\C=C\C(C)=C\C=O)C2CC2)C(C)(C)CCC1	71316269	BBWLSVCIBPPDQY-MNFSAWCBSA-N	310.481	6.107	50	1	DKGF	
O=C(c1cccc(CCl)c1)c1coc2ccc(Cl)cc12	587277760	ANBGSELBFAXZBV-UHFFFAOYSA-N	305.160	5.056	50	1	DKGF	
CCCC[C@@H](/C=C/CCCCCCCCCCC(=O)O)OO	169622044	HOZXXUCYTNFXGO-VMEIHUARSA-N	314.466	5.577	50	1	DKGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=C)O)[C@@H]1CCC(C)=CC=O	2356481798	AHVIRFBNRRMNQB-CGXNFDGLSA-N	316.485	5.762	50	1	DKGF	
C=C1CC[C@@H](Br)C(C)(C)[C@]12CCC(C)=C(Cl)C2	2356624562	HJKIRZGFBITYIH-HIFRSBDPSA-N	317.698	5.809	50	1	DKGF	
C=C(Cl)[C@@](Cl)(CBr)CC[C@@H](Cl)C(C)C	1856126	OLTBFQIGWLAESB-ZJUUUORDSA-N	322.501	5.155	50	1	DKGF	
ClC[C@H](Cl)c1nc2ccc(Sc3ccccc3)cc2[nH]1	587008966	STPJEUMXUMLYIB-LBPRGKRZSA-N	323.248	5.233	50	1	DKGF	
CC(C)C[C@@H]1SS[C@@H](Cc2c[nH]c3ccccc23)S1	14517516	JWOQADDRROCEMB-GJZGRUSLSA-N	309.525	5.537	50	1	DKGF	biogenic
C[C@H](Cl)c1[nH]c2cc(Cl)c(F)cc2c1-c1ccccc1	587628201	JPEAYUBZMSBEMA-VIFPVBQESA-N	308.183	5.927	50	1	DKGF	
C[C@@H](Cl)c1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccccc1	587643731	IXTRWTXABTWAAS-SNVBAGLBSA-N	300.745	5.043	50	1	DKGF	
C=C1CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)CC=C(C)CC[C@H]1OO	2356452313	LYFGNPGVAPNYLI-YVWKXTFCSA-N	318.457	5.243	50	1	DKGF	
CC1=CCC(C)=C(C)[C@]12CC[C@@](C)(Cl)[C@@H](Br)C2	2356807943	YHOUJXQBZHXTHW-ZNMIVQPWSA-N	317.698	5.604	50	1	DKGF	
CCCOOC1(OOCCC)CCCCCCCCCCC1	38158814	YXOXBCAVDHAVHW-UHFFFAOYSA-N	316.482	5.704	50	1	DKGF	
CC(C)(C)[Si](C)(C)Oc1ccc(C2=CN3CCC2CC3)cc1	170107102	IJLZJMXSMXMVHL-UHFFFAOYSA-N	315.533	5.137	50	1	DKGF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@@](O)(CCl)C3	238781774	BOHSULPVIZQJSM-URTLRTLISA-N	324.936	5.389	50	1	DKGF	
C=C1CC[C@H](Br)C(C)(C)[C@@]12CCC(C)=C(Cl)C2	43606183	HJKIRZGFBITYIH-DZGCQCFKSA-N	317.698	5.809	50	1	DKGF	
CCCCCCCCCCCCCC[C@@H](Br)C=O	59269532	UNCLDPYYBFIMJH-MRXNPFEDSA-N	319.327	6.040	50	1	DKGF	
CC(C)=CCC[C@H](C)[C@H]1CC/C(C)=C/C/C=C(/C=O)[C@@H]1C=O	136115430	FFNRZJMOPKJSEP-JIJICBDGSA-N	302.458	5.056	50	1	DKGF	
CC(C)=C1C(=O)C[C@@]2(C)C/C=C(/C)CC[C@H](OO)/C(C)=C/C[C@H]12	238745909	XIWBBVNJGMKOMD-HBRRXERKSA-N	318.457	5.243	50	1	DKGF	
O=C1c2ccccc2-c2cc(CCCCCl)nc3cccc1c23	587103477	IKEMOTPJKRIIKA-UHFFFAOYSA-N	321.807	5.008	50	1	DKGF	
CCCCC/C=C\C[C@@H](/C=C/C=C\CCCCC(=O)O)OO	85427541	NBHLHVQEXIPLAI-KNXMZJGPSA-N	310.434	5.129	50	1	DKGF	in-vitro
CC1=C(/C=C/C(=C\C=C/C(C)=C/C=O)C(C)C)C(C)(C)CCC1	169354171	ZGYWSXPTARMAPH-QIZQEPLZSA-N	312.497	6.353	50	1	DKGF	
CC(C)=CCC/C(C)=C/CC/C(C=O)=C\CCc1ccoc1	141123580	ZLSZDAIXQRVXSG-ZYCAGONGSA-N	300.442	5.810	50	1	DKGF	
ClC[C@@H](Cl)c1nc2c3ccccc3c3ccccc3c2[nH]1	587008689	QJJREUOPQRXKDS-CQSZACIVSA-N	315.203	5.388	50	1	DKGF	
CC1(C)[C@@H](Cl)CC[C@]2(C)C/C(=C/N=C(Cl)Cl)CC[C@@H]12	40413668	FWCLKTGCAXVCAJ-ZORBJXORSA-N	322.707	5.938	50	1	DKGF	
[C-]#[N+]C(C)(C)C[C@@H]1C[C@H](C)[C@H]2CC[C@H](C)[C@@]3([N+]#[C-])CCC(=C)[C@@H]1[C@H]23	55772268	JZQFIFOTCYCVEG-XQOOQLJESA-N	324.512	6.017	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c([C@H](C)Cl)c(-c3ccccc3)c2c1	587639390	ULMTUGDLLATOSZ-KGLIPLIRSA-N	311.856	6.648	50	1	DKGF	
Cc1cc(Cl)cc2c(CCl)c(-c3ccc(Cl)cc3)[nH]c12	587624015	VZMFZKUZWQAVMT-UHFFFAOYSA-N	324.638	6.189	50	1	DKGF	
[C-]#[N+][C@H]1[C@@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C	205359024	SLUFHMQYBPOTFZ-FCBIJRMHSA-N	304.437	5.433	50	3	DKGF	
C=C1CC/C=C(\C)CC[C@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@@H]1OO	238787886	QCQFNHYMESGOIQ-XTBNDYMZSA-N	322.489	5.115	50	1	DKGF	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@@H](Cl)CC[C@]43C)[C@@H]1CCC2=O	299813207	JBTQLUUOBPYIPP-KHCQEIDKSA-N	308.893	5.206	50	1	DKGF	
CCCC[C@@H](/C=C/C/C=C/CCCCCCCC(=O)O)OO	102182711	UNIRNFOYQCHZDZ-CPQVESPQSA-N	312.450	5.353	50	1	DKGF	
CC(C)=CCCC(C=O)=CCCC(C)=CCCC(C)=CCO	2356654554	BVHBRLCYRXLBJQ-UHFFFAOYSA-N	304.474	5.303	50	1	DKGF	
CCCCC/C=C\[C@@H](CCCCCCCCCC(=O)O)OO	169622040	WANQBDVIYMNZPQ-IFCKCIONSA-N	314.466	5.577	50	1	DKGF	
N#CC(C#N)=Cc1cccc(Oc2ccc(Cl)c(Cl)c2)c1	1857548575	DZNDRKPWFHGYMG-UHFFFAOYSA-N	315.159	5.216	50	1	DKGF	
N#C/C(=C\c1cccn1Cc1ccccc1)c1ccc(Cl)cc1	40776345	LWDSDDIGZSZQKJ-QGOAFFKASA-N	318.807	5.254	50	1	DKGF	
Cc1cc(Cl)cc2c(CCCl)c(-c3ccc(F)cc3)[nH]c12	587624533	LMESWCPFYRMEFB-UHFFFAOYSA-N	322.210	5.717	50	1	DKGF	
CC1=C(/C=C/C(C)=C/C=C\C(=C\C=O)C2CC2)C(C)(C)CCC1	71318454	XWXWDDUBCPVANR-MEBPUKCFSA-N	310.481	6.107	50	1	DKGF	
CC[C@@]1(c2cccs2)C(C=O)=CC=C(c2cccs2)[C@@H]1C	40425100	VKJSOKDBZKSIOS-UGSOOPFHSA-N	314.475	5.316	50	1	DKGF	
CC1(C)[C@@H](Cl)CC[C@]2(C)CC(=CN=C(Cl)Cl)CC[C@H]12	2356332469	FWCLKTGCAXVCAJ-TYNCELHUSA-N	322.707	5.938	50	1	DKGF	
O=c1cc(-c2cccc(CCl)c2)oc2c1ccc1ccccc12	1772598412	GHMZYWAWLGDJGG-UHFFFAOYSA-N	320.775	5.352	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c(CCCCl)c(CCCl)c2c1	587639353	STXKLDNPKXYCDW-GFCCVEGCSA-N	312.284	5.634	50	1	DKGF	
FS(F)(F)(F)(F)c1ccc2nc(C=C3CCC3)[nH]c2c1	587964614	DWFULSXDXDQDEC-UHFFFAOYSA-N	310.291	5.788	50	1	DKGF	
CCCCCCC/C=C/[C@@H](CCCCCCCC(=O)O)OO	169622067	DIKRZYGTMAMIKZ-WKOYGUFESA-N	314.466	5.577	50	1	DKGF	in-vitro
CCCCC/C=C/C/C=C/[C@H](CCCCCCC(=O)O)OO	102182706	RGJSGXNKRWWCOQ-FFQHFOKTSA-N	312.450	5.353	50	1	DKGF	
CCCC/C=C/[C@H](CCCCCCCCCCC(=O)O)OO	169622042	GGEXMBMLNPHTTK-GWKQRERASA-N	314.466	5.577	50	1	DKGF	
C=C[C@](C)(Cl)[C@H](Cl)C=CC(=CCl)C(Cl)Cl	2356735283	MJXNFVWOGHDQLN-SCZZXKLOSA-N	308.463	5.260	50	1	DKGF	
CC1=CCC(=C(C)C)C[C@H]2O[C@@]2(C)CC=C[C@@]2(C)CC[C@H]1OO2	2356483704	UELHJSFKTYFPFX-ZRNYENFQSA-N	318.457	5.036	50	1	DKGF	
CC/C=C\C/C=C\C[C@@H](/C=C/CCCCCCC(=O)OC)OO	102182836	JZABNNCYXIODDU-JOYHOXNYSA-N	324.461	5.217	50	1	DKGF	
CC1=C[C@@H]2[C@@H]3CC[C@H](C(C)C)[C@]3(C)CC[C@@]2(C)[C@H](OO)CC1	2356801645	QTPLQKSQSCHRMV-RKGSWTEASA-N	306.490	5.690	50	1	DKGF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@](C)(N=C=S)[C@@H]2CCC=C[C@H]12	2356336551	KZXDVJJOMQYNRC-OMZCGLGVSA-N	317.542	6.223	50	1	DKGF	
C=C1CC[C@@H]2C(=C(C)C)C(=O)C[C@@]2(C)CC=C(C)CC[C@@H]1OO	2356452310	LYFGNPGVAPNYLI-IMFGXOCKSA-N	318.457	5.243	50	1	DKGF	
C/C1=C/C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2C/C=C(\C)[C@@H](OO)CC1	238733305	KAXUBHIBOUNYIH-XNJMMPELSA-N	318.457	5.099	50	1	DKGF	
CC(C)=CCC[C@H](C)[C@H]1CCC(C)=CCC=C(C=O)[C@H]1C=O	2356442510	FFNRZJMOPKJSEP-DFQSSKMNSA-N	302.458	5.056	50	1	DKGF	
[C-]#[N+]C(C)(C)C[C@H]1C[C@@H](C)[C@@H]2CC[C@](C)([N+]#[C-])[C@@H]3CCC(=C)[C@H]1[C@@H]23	138200920	OVPVEBDXXUVHDQ-KSIVUZQRSA-N	324.512	6.017	50	1	DKGF	
CCCCCCCCCCCCCC(=O)OC/C(C)=C/C#N	85540884	QTTXQEAPXJSHOE-OBGWFSINSA-N	307.478	5.701	50	1	DKGF	biogenic,in-vitro
Cc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2CCl)cc1	587628153	IZVGVJBMFCTCJP-UHFFFAOYSA-N	308.183	5.675	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(C)cc3)c(CCl)c2c1	587639490	YAGUKAUQRNSFTP-AWEZNQCLSA-N	311.856	6.396	50	1	DKGF	
C/C1=C/C[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2C/C=C(\C)[C@H](OO)CC1	49784054	CPQCREOKZWJGEH-KIVPGCRTSA-N	320.473	5.179	50	1	DKGF	
CCCCCCCCCC[C@@H](/C=C/CCCCC(=O)O)OO	169622050	UAXVXLDKRQZQES-VMEIHUARSA-N	314.466	5.577	50	1	DKGF	
ClC[C@H](Cl)c1nc2c3ccccc3c3ccccc3c2[nH]1	587008686	QJJREUOPQRXKDS-AWEZNQCLSA-N	315.203	5.388	50	1	DKGF	
Fc1ccc(-c2[nH]c3cccc(F)c3c2CBr)cc1	587634684	PAHIFGDMPOBXHV-UHFFFAOYSA-N	322.152	5.008	50	1	DKGF	
COc1ccc(Cl)cc1C#Cc1cccc([C@@H](C)Cl)c1	587904574	QJZRJLQPVDCZFN-GFCCVEGCSA-N	305.204	5.048	50	1	DKGF	
CC(C)C[C@H]1SS[C@@H](Cc2ccccc2)SS1	238773051	FVENSMBZFBGXEZ-JOCQHMNTSA-N	302.555	5.704	50	1	DKGF	
C=C(C)[C@H]1C/C=C(\C)CC/C=C(/C(=O)O)CC/C=C(/C=O)CC1	34304913	IEWDBOOZNCDGEW-KLMVOVRESA-N	316.441	5.006	50	1	DKGF	
CC1=CCCC(C)(C)[C@H]1/C=C/C(=C\C=C/C(C)=C/C=O)C1CC1	169347548	UCILZFFUMBDFRC-INMXLGRFSA-N	310.481	5.963	50	1	DKGF	
C=C(Cl)[C@](Cl)(CBr)CCCC(C)(C)Cl	1856121	UFPKSFYXKOGZPA-SNVBAGLBSA-N	322.501	5.299	50	1	DKGF	
Cc1[nH]c2ccccc2c1/C(C#N)=C/c1cccc2cnccc12	1857764486	KUDFAHNRIWZDES-GZTJUZNOSA-N	309.372	5.089	50	1	DKGF	
C=C1CC[C@@H]2C(=C(C)C)C(=O)C[C@]2(C)CC=C(C)CC[C@H]1OO	2356452312	LYFGNPGVAPNYLI-POAQFYNOSA-N	318.457	5.243	50	1	DKGF	
COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C=O)c(C)c1C	29335335	SAFINHNPXDNMAE-CSWVDWMRSA-N	310.437	5.281	50	1	DKGF	
CC(C)(C)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	43481791	AKRRMDLHFHJYOX-UHFFFAOYSA-N	320.473	5.050	50	1	DKGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1	587189023	ZJRCBWRGTNQGNK-LFIBNONCSA-N	315.420	5.233	50	1	DKGF	
CCOc1ccc(-c2cc3c4c(cccc4n2)CC3)cc1CCl	587209563	RKDSIDQNVHVMHY-UHFFFAOYSA-N	323.823	5.138	50	1	DKGF	
C/C(C=O)=C\CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO	14654656	KCYMCVRPBNLHNC-BMTMAWCHSA-N	304.474	5.303	50	1	DKGF	
[C-]#[N+]C(C)(C)C[C@H]1C[C@@H](C)[C@@H]2CC[C@@H](C)[C@]3([N+]#[C-])CCC(=C)[C@@H]1[C@H]23	96907217	JZQFIFOTCYCVEG-JEWJBLKQSA-N	324.512	6.017	50	1	DKGF	
CC/C=C/C=C/[C@@H](C/C=C\CCCCCCCC(=O)O)OO	102182776	FLJRXICXLUZYBE-FWZNWQHZSA-N	310.434	5.129	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c(CCCCl)c(CCCl)c2c1	587639354	STXKLDNPKXYCDW-LBPRGKRZSA-N	312.284	5.634	50	1	DKGF	
C=CCSSSSSSSCC=C	15122081	GSEBMLLGHBSQFW-UHFFFAOYSA-N	306.615	5.981	50	1	DKGF	in-man
C=C(Cl)[C@](Br)(CCl)CC[C@@H](Cl)C(C)C	1856104	YKQBFQQKYNOHNV-NXEZZACHSA-N	322.501	5.155	50	1	DKGF	
CC(=CCCC(C=O)=CC=O)CC[C@@H]1[C@@H](C)CCCC1(C)C	2356561999	KJJOHXQEBDCFFY-PKOBYXMFSA-N	304.474	5.280	50	1	DKGF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@H]3[C@@]24CCC[C@@]3(C)COO4)C1	2356580238	QUHWZVUCAYSQGE-CPPNMTBBSA-N	304.474	5.286	50	1	DKGF	
Oc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1CCl	45299680	NLDSDTDHHGVHLX-UHFFFAOYSA-N	319.191	5.076	50	1	DKGF	
O=C1c2ccccc2-c2c3c(nc4cccc1c24)[C@H](Cl)CCC3	587103125	DCBAMOJHCGVYKA-OAHLLOKOSA-N	319.791	5.062	50	1	DKGF	
Cc1ccc(/C=C(/C#N)c2nc3cccc(C(C)(C)C)c3[nH]2)cc1	587187896	MPDFDXAKTMOUAT-VBKFSLOCSA-N	315.420	5.233	50	1	DKGF	
Cc1ccc(/C=C(\C#N)c2nc3cccc(C(C)(C)C)c3[nH]2)cc1	587187895	MPDFDXAKTMOUAT-FOWTUZBSSA-N	315.420	5.233	50	1	DKGF	
C=CCc1c(CBr)[nH]c2ccc([C@@H](C)CC)cc12	587639534	ZAJWYKLHXYIIPW-NSHDSACASA-N	306.247	5.305	50	1	DKGF	
CCCCCCC[C@@H](/C=C\CCCCCCCC(=O)O)OO	169622054	WWEFPLFGKQOHPE-KSVUCXBSSA-N	314.466	5.577	50	1	DKGF	
CC1(C)CC(C)(C)CC2(C1)OOC1(O2)C2CC3CC(C2)CC1C3	43470019	DYEIKSROSPANJV-UHFFFAOYSA-N	320.473	5.050	50	1	DKGF	
Fc1ccc(-c2c(CCl)[nH]c3cc(Cl)c(F)cc23)cc1	587630559	LDXCKQFYZMDCKN-UHFFFAOYSA-N	312.146	5.505	50	1	DKGF	
CC[C@H](/C=C/C=C/C/C=C\CCCCCCCC(=O)O)OO	102182795	RKSYUYCKHRVFNL-XDQQDLJCSA-N	310.434	5.129	50	1	DKGF	
N#CC(=C1CCCCC1)c1nc(-c2cccc(Cl)c2)cs1	587920275	HAJLXJVOMRBOSH-UHFFFAOYSA-N	314.841	5.705	50	1	DKGF	
CCCC[C@]1(C)C[C@@](C)(OCC23CC4CC(CC(C4)C2)C3)OO1	95576987	JSITUYJZHKRYAB-JHPBPYBXSA-N	322.489	5.236	50	1	DKGF	
CC1=CC[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC=C(C)[C@H](OO)CC1	299811606	KAXUBHIBOUNYIH-GGPKGHCWSA-N	318.457	5.099	50	1	DKGF	
C[C@@H](Cl)c1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccccc1	587644240	RDMRNFMOPKCXEC-SNVBAGLBSA-N	300.745	5.043	50	1	DKGF	
COc1ccc(Cl)cc1C#Cc1cccc([C@H](C)Cl)c1	587904575	QJZRJLQPVDCZFN-LBPRGKRZSA-N	305.204	5.048	50	1	DKGF	
CC(=CCCC(C)C)C1=C[C@@H]2C(C)=CC[C@@H]2[C@](C)(OO)CC1	2356496811	OVPISQXBLFJRON-HSALFYBXSA-N	304.474	5.920	50	1	DKGF	
CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC/C(C)=C/C=O	14654627	GZUWIUZECLXLRW-GDVLXBNMSA-N	302.458	5.510	50	1	DKGF	
CCCCCC[C@H](/C=C/CCCCCCCCC(=O)O)OO	169622057	HAAMYQJNWSVHGO-OKACTXMXSA-N	314.466	5.577	50	1	DKGF	
S=C(SSC(=S)C1CCCCC1)C1CCCCC1	202855799	KQILOMACUXWZJZ-UHFFFAOYSA-N	318.598	6.183	50	1	DKGF	
C[C@@H]1CC[C@]2(C)C(C=O)=CCC[C@@H]2[C@@]1(C)CCc1ccoc1	85670901	XPFRKFPJEDIVBD-GEALJGNFSA-N	300.442	5.190	50	1	DKGF	
Cc1ccc(/C=C(\C#N)c2nc3cc4ccccc4cc3[nH]2)cc1	587187600	JIJGEFRLAIUHPG-VCHYOVAHSA-N	309.372	5.089	50	1	DKGF	
C[C@H]1[C@@H](c2ccccc2)O[Si](C(C)(C)C)(C(C)(C)C)[C@@H]1C	195455783	CEOGHEIKHRDGIT-INMHGKMJSA-N	304.550	6.330	50	1	DKGF	
CC(C)(C)c1ccc(-c2[nH]c3cc(F)ccc3c2CCl)cc1	587632393	BAXVMUHZODKKTD-UHFFFAOYSA-N	315.819	6.010	50	1	DKGF	
CCCCCCCCCC/C=C\C/C=C\CC/C=C(\C)C=O	44431810	GDOJBHVTKJOBGY-AFKKWEQQSA-N	304.518	6.945	50	1	DKGF	
CC1=C(/C=C/C(C)=C\C=C/C(=C/C=O)C2CC2)C(C)(C)CCC1	169347656	XWXWDDUBCPVANR-GJUPLURDSA-N	310.481	6.107	50	1	DKGF	
C=C[C@@](C)(Cl)[C@@H](Cl)/C=C/C(=C/Cl)C(Cl)Cl	145862516	MJXNFVWOGHDQLN-PVIHUQRYSA-N	308.463	5.260	50	1	DKGF	
N#CC1=C(Cl)Oc2ccc3ccccc3c2[C@H]1c1ccccc1	1857595173	FIEGEZKTHQGVLG-SFHVURJKSA-N	317.775	5.338	50	1	DKGF	
CCCCCCC1=CC(N)=C(C#N)[C@](C)(CCCCCC)C1	40616220	PKYYWHXPAFSCPW-HXUWFJFHSA-N	302.506	6.000	50	1	DKGF	
Clc1sc(Cl)c2c1[C@@H](Cl)C[C@@H]2Br	5851093	INIATLNNCALISB-HRFVKAFMSA-N	306.439	5.175	50	1	DKGF	
C=CCc1c(CBr)[nH]c2ccc([C@H](C)CC)cc12	587639533	ZAJWYKLHXYIIPW-LLVKDONJSA-N	306.247	5.305	50	1	DKGF	
C=C1[C@H](C)CC=C(C)[C@]12CC[C@@](C)(Cl)[C@@H](Br)C2	2356455600	ZHEYWLRSNQPHEB-AQNFWKISSA-N	317.698	5.460	50	1	DKGF	
CCC=CCC=CCC=CCCCCCC[C@@H](OO)C(=O)O	2356687039	BFDKCISGMFXZOW-QGZVFWFLSA-N	310.434	5.129	50	1	DKGF	
ClCc1c(-c2ccccc2)nn(-c2ccccc2)c1CCl	1644292	QKAAHRLZQRYVCE-UHFFFAOYSA-N	317.219	5.017	50	1	DKGF	
Cc1c(/C=C(\C#N)c2nc3ccccc3[nH]2)sc2ccccc12	73224057	OFGMLLCTAZHKKB-JLHYYAGUSA-N	315.401	5.150	50	1	DKGF	
CCCCCCCCCCC[C@H](/C=C/CCCC(=O)O)OO	169622049	XBRKDJRIAFDAOR-OKACTXMXSA-N	314.466	5.577	50	1	DKGF	
N#CSc1c(-c2ccc(F)cc2)[nH]c2cc(Cl)c(F)cc12	587630159	GDATZYRIHOJTMM-UHFFFAOYSA-N	320.751	5.340	50	1	DKGF	
S=C=NC=CCCCCCCCCCCCCN=C=S	2356481906	ANULZYGLBXTRGL-UHFFFAOYSA-N	310.532	5.997	50	1	DKGF	
C[C@H]1[C@H](c2ccccc2)O[Si](C(C)(C)C)(C(C)(C)C)[C@@H]1C	195455790	CEOGHEIKHRDGIT-BFYDXBDKSA-N	304.550	6.330	50	1	DKGF	
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=O	2356706616	NGISIFNAHMKVQR-UHFFFAOYSA-N	310.481	6.273	50	1	DKGF	
C=C(C)[C@@H]1C/C=C(/C=O)CC[C@H]2O[C@]2(C)CC/C=C(/C)CC1	169317006	BKIITODBJFJABE-IRKKMCKESA-N	302.458	5.152	50	1	DKGF	
[C-]#[N+]C(C)(C)C[C@H]1C[C@@H](C)[C@H]2CC[C@@H](C)[C@]3([N+]#[C-])CCC(=C)[C@H]1[C@H]23	96907215	JZQFIFOTCYCVEG-SIJKCRPHSA-N	324.512	6.017	50	1	DKGF	
C=C[C@]1(C)CC[C@]2(C)[C@@H](CC[C@H]3[C@@]24CCC[C@@]3(C)COO4)C1	2356580235	QUHWZVUCAYSQGE-BIEDPOGDSA-N	304.474	5.286	50	1	DKGF	
CC(C)C[C@H]1SS[C@](C)(c2c[nH]c3ccccc23)S1	2356625760	YQUWBLJTTTZQHE-HUUCEWRRSA-N	309.525	5.841	50	1	DKGF	
CC1=CC[C@]2(C)C(=O)C=C(C(C)C)[C@H]2CC=C(C)[C@@H](OO)CC1	2356593426	KAXUBHIBOUNYIH-HBFSDRIKSA-N	318.457	5.099	50	1	DKGF	
CC1=CC=C(C(C)C)CC[C@]2(C)O[C@H]2CCC(C=O)=CCC1	1857576439	PDBOIQDTYIBYOZ-PMACEKPBSA-N	302.458	5.152	50	1	DKGF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CCl)C3	2356626537	BOHSULPVIZQJSM-FUPFEQNASA-N	324.936	5.389	50	1	DKGF	
CC1=C(/C=C/C(=C/C=C\C(C)=C\C=O)C(C)C)C(C)(C)CCC1	71319211	ZGYWSXPTARMAPH-ZIZXGTBISA-N	312.497	6.353	50	1	DKGF	
C=C(C)[C@@H]1C/C=C(\C=O)CC[C@H]2O[C@]2(C)CC/C=C(/C)CC1	169317008	BKIITODBJFJABE-UKORPLNKSA-N	302.458	5.152	50	1	DKGF	
Cc1ccc(C(=O)[C@H](Cl)[C@H](Cl)c2ccc(C)cc2)cc1	1685476	VCSMFHVDNSKBFV-HZPDHXFCSA-N	307.220	5.074	50	1	DKGF	
CCc1ccc([C@@H]2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)cc1	103523667	KADOJVYWAIWOTI-LJQANCHMSA-N	320.436	5.217	50	1	DKGF	
Cc1cc(Cl)cc2c(CCl)c(-c3ccc(F)cc3)[nH]c12	587624142	DWAVYGCLOGCNKO-UHFFFAOYSA-N	308.183	5.675	50	1	DKGF	
C=C1CC[C@H]2[C@@](C)(CCC[C@@]2(C)C(=C)O)[C@H]1CCC(C)=CC=O	2356481801	AHVIRFBNRRMNQB-WOZUAGRISA-N	316.485	5.762	50	1	DKGF	
C=C[C@@](C)(/C=C/c1ccc(O)c(/C=C/C#N)c1)CCC=C(C)C	653739767	NDYUXBIZILKFIH-BPPYRLBGSA-N	307.437	5.881	50	1	DKGF	
CC(C)=CCCC(C)=CCCC(C)=CC[C@H](O)C(C)=CC=O	2356602680	IOLYOWBMRPDANC-FQEVSTJZSA-N	304.474	5.302	50	1	DKGF	
CC(C)=CCC/C(C=O)=C/CC/C(C)=C/CC/C(C)=C/CO	238757490	BVHBRLCYRXLBJQ-BBSKQTOHSA-N	304.474	5.303	50	1	DKGF	
CC1=C[C@@H]2[C@@H]3CC[C@H](C(C)C)[C@]3(C)CC[C@]2(C)[C@H](OO)CC1	2356801644	QTPLQKSQSCHRMV-FZWBFHRNSA-N	306.490	5.690	50	1	DKGF	
CC(C)C[C@H]1SS[C@H](Cc2c[nH]c3ccccc23)S1	14517525	JWOQADDRROCEMB-HUUCEWRRSA-N	309.525	5.537	50	1	DKGF	biogenic
CCCC/C=C\[C@@H](CCCCCCCCCCC(=O)O)OO	169622045	GGEXMBMLNPHTTK-IFCKCIONSA-N	314.466	5.577	50	1	DKGF	
C/C1=C/C[C@]2(C)CC(=O)[C@H](C(C)C)[C@H]2C/C=C(/C)[C@H](OO)CC1	169333684	CPQCREOKZWJGEH-WEWFSUISSA-N	320.473	5.179	50	1	DKGF	
CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC=C(C)[C@H](OO)CC1	2356616544	XIWBBVNJGMKOMD-ILZDJORESA-N	318.457	5.243	50	1	DKGF	
CCCC[C@@]1(C)C[C@](C)(OCC23CC4CC(CC(C4)C2)C3)OO1	95576990	JSITUYJZHKRYAB-UFRYGVRYSA-N	322.489	5.236	50	1	DKGF	
C=C1CC[C@@H]2[C@@](C)(C(=C)O)CCC[C@]2(C)[C@H]1CC/C(C)=C/C=O	103565426	AHVIRFBNRRMNQB-XGPDVRSLSA-N	316.485	5.762	50	1	DKGF	biogenic,in-vitro
CC/C=C\C/C=C/C=C/[C@H](CCCCCCCC(=O)O)OO	102182772	RWKJTIHNYSIIHW-HTZQYDPESA-N	310.434	5.129	50	1	DKGF	
Cc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2CCl)cc1	587623625	KGQULGHEOJSOAO-UHFFFAOYSA-N	304.220	5.844	50	1	DKGF	
[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@H]3C[C@@](C)([N+]#[C-])[C@@H](C)[C@H]4CC[C@H]1[C@@H]2[C@H]34	140171583	XSSWYBOISSBWMM-FICRLMOWSA-N	324.512	5.707	50	1	DKGF	
CC[C@H](c1ccc(O)cc1)[C@H](CCCl)c1ccc(O)cc1	25968368	YRQVDOXOSANGJQ-QZTJIDSGSA-N	304.817	5.004	50	1	DKGF	
C=C1CCC=C(C)CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@@H]1OO	2356526949	QCQFNHYMESGOIQ-FTEYMNFISA-N	322.489	5.115	50	1	DKGF	
CCC1=CC[C@H](P(=O)(c2ccccc2)c2ccccc2)C[C@@H]1C	1622536	GCMNVACRSQTENH-UWJYYQICSA-N	324.404	5.135	50	1	DKGF	
CC1=C(/C=C/C(C)=C\C=C\C(=C\C=O)C(C)C)C(C)(C)CCC1	71316910	CVPWPPJZXQFTDS-QTGBNZISSA-N	312.497	6.353	50	1	DKGF	
O=C(CCCCl)N1c2ccccc2Oc2ccc(Cl)cc21	653707426	OPJHPDIGZQDVIR-UHFFFAOYSA-N	322.191	5.129	50	1	DKGF	
CCCCCCCCCCCCCCCC(=O)NCCCl	43706308	YUWQWGFCGCKQFY-UHFFFAOYSA-N	317.945	5.823	50	1	DKGF	
CC(=CCCC(C=O)=CC=O)CC[C@H]1[C@H](C)CCCC1(C)C	2356561997	KJJOHXQEBDCFFY-MJGOQNOKSA-N	304.474	5.280	50	1	DKGF	
Cc1cc(Cl)cc2c(-c3ccccc3)c([C@@H](C)Cl)[nH]c12	587623654	LGOXETDRJXJRAM-LLVKDONJSA-N	304.220	6.097	50	1	DKGF	
CC1=CC[C@]2(C)C(=O)C=C(C(C)C)[C@@H]2CC=C(C)[C@H](OO)CC1	2356593427	KAXUBHIBOUNYIH-NSHGMRRFSA-N	318.457	5.099	50	1	DKGF	
[C-]#[N+]C(C)(C)C[C@H]1C[C@@H](C)[C@@H]2CC[C@@H](C)[C@]3([N+]#[C-])CCC(=C)[C@H]1[C@@H]23	145209050	JZQFIFOTCYCVEG-YWERFPGYSA-N	324.512	6.017	50	1	DKGF	
CCCC1(c2ccc(NC(=O)NCCCl)cc2)CCCCC1	40849105	ZDEMBQWEMUYWRS-UHFFFAOYSA-N	322.880	5.049	50	1	DKGF	
CCCCCC=CCC=C[C@H](CCCCCCC(=O)O)OO	2356517708	RGJSGXNKRWWCOQ-QGZVFWFLSA-N	312.450	5.353	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c(CCl)c(-c3ccccc3F)c2c1	587643537	VLMWCBNWAVVWCG-GFCCVEGCSA-N	315.819	6.226	50	1	DKGF	
CCc1[nH]c2ccc([C@H](C)CC)cc2c1CCBr	587639433	VWSCJRJOUYDUGH-LLVKDONJSA-N	308.263	5.181	50	1	DKGF	
C=C1CC[C@@H]2[C@](C)(C(=C)O)CCC[C@]2(C)[C@H]1CCC(C)=CC=O	2356481799	AHVIRFBNRRMNQB-JSXRDJHFSA-N	316.485	5.762	50	1	DKGF	
CC/C=C\C[C@H](/C=C/C=C\CCCCCCCC(=O)O)OO	59206727	UYQGVDXDXBAABN-YVCRHRKHSA-N	310.434	5.129	50	1	DKGF	in-vitro
C[C@@H](Cl)c1[nH]c2ccc(F)c(Cl)c2c1-c1ccccc1	587629033	YOXAZLWQGHRGGW-SECBINFHSA-N	308.183	5.927	50	1	DKGF	
CC(/C=C/C=C/c1cc(C)c2cc(C(C)C)ccc(C)c1-2)=C\C=O	26838865	DKLYXEHBHYOUCP-RJNHEZEXSA-N	318.460	6.246	50	1	DKGF	
CC1=C[C@@H]2[C@@H]3CC[C@H](C(C)C)[C@]3(C)CC[C@@]2(C)[C@@H](OO)CC1	2356801646	QTPLQKSQSCHRMV-XHYRXIGBSA-N	306.490	5.690	50	1	DKGF	
CCCCC[C@@H](/C=C/CCCCCCCCCC(=O)O)OO	140283853	IJZHVZJCTHEXLZ-VMEIHUARSA-N	314.466	5.577	50	1	DKGF	
C[N+]1(CCl)[C@@H]2C=C(c3ccccc3-c3ccccc3)C[C@@H]1CC2	169361786	WDYVPLUNLVBVMN-GVLQVIKUSA-N	324.875	5.315	50	1	DKGF	
N#C/C(=C\c1ccc2ccccc2c1)c1ccc(Cl)c(Cl)c1	169330220	XNPXCNMNOFUUTN-LICLKQGHSA-N	324.210	6.211	50	1	DKGF	
CC(C)=CCCC(C)=CCCC(C)=CC[C@@H](O)C(C)=CC=O	2356602681	IOLYOWBMRPDANC-HXUWFJFHSA-N	304.474	5.302	50	1	DKGF	
Fc1cc2nc(SSC3CCCCC3)[nH]c2cc1Cl	95596847	AGVIBOJVIZGZCC-UHFFFAOYSA-N	316.854	5.428	50	1	DKGF	
CC1=C(/C=C/C(C)=C/C=C/C(=C/C=O)C2CC2)C(C)(C)CCC1	169354376	XWXWDDUBCPVANR-JVGRIHLASA-N	310.481	6.107	50	1	DKGF	
C=C[C@](C)(O)CC=C1[C@](C)(OO)CC[C@H]2C(C)(C)CCC[C@@]12C	2356495893	JNJLWLGFCTZBKA-KCUHQSDYSA-N	322.489	5.115	50	1	DKGF	
C=C1CC[C@@H]2[C@](C)(C(=C)O)CCC[C@]2(C)[C@@H]1CCC(C)=CC=O	2356481800	AHVIRFBNRRMNQB-MXEMCNAFSA-N	316.485	5.762	50	1	DKGF	
C=C1CCC=C(C)CC[C@@H]2[C@H](C(C)(C)O)CC[C@@]2(C)C[C@@H]1OO	2356526952	QCQFNHYMESGOIQ-XSYGEPLQSA-N	322.489	5.115	50	1	DKGF	
CC1=CCCC(C)(C)[C@@H]1CC/C(C)=C/CC/C(C=O)=C\C=O	13429920	RWNRWEHDBKWVOP-XJKZGEHFSA-N	302.458	5.200	50	1	DKGF	
COc1ccc(C(=S)SSc2ccc(C)cc2)cc1	169323033	MBCVEDDSSFLEQP-UHFFFAOYSA-N	306.477	5.120	50	1	DKGF	
CCCC=C[C@H](C=CC=CCCCCCCCC(=O)O)OO	2356343762	UKAYSZOBJMGOTG-QGZVFWFLSA-N	310.434	5.129	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c(CBr)c(C3CC3)c2c1	587638614	GELPCQQIRSICOD-SNVBAGLBSA-N	306.247	5.454	50	1	DKGF	
CCCC=C[C@@H](C=CC=CCCCCCCCC(=O)O)OO	2356343760	UKAYSZOBJMGOTG-KRWDZBQOSA-N	310.434	5.129	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c(CCl)c(Oc3ccccc3)c2c1	587639424	VQAGJCQWQYRSAC-ZDUSSCGKSA-N	313.828	6.213	50	1	DKGF	
CC1=C(/C=C/C(=C\C=C/C(C)=C/C=O)C2CC2)C(C)(C)CCC1	169353846	BBWLSVCIBPPDQY-SMCWJSHQSA-N	310.481	6.107	50	1	DKGF	
C[C@H](Cl)c1[nH]c2ccc(F)c(Cl)c2c1-c1ccccc1	587629034	YOXAZLWQGHRGGW-VIFPVBQESA-N	308.183	5.927	50	1	DKGF	
S=C=N/C=C\CCCCCCCCCCCCN=C=S	137923943	ANULZYGLBXTRGL-QBFSEMIESA-N	310.532	5.997	50	1	DKGF	
Fc1cc2c(Oc3ccccc3)c(CCl)[nH]c2cc1Cl	587629066	YVCBHJKYXAMQLC-UHFFFAOYSA-N	310.155	5.492	50	1	DKGF	
CC(C)=CC[C@H](O)C(C)=CCCC(C)=CCCC(C)=CC=O	2356505166	UXONXAKNRFMJGZ-FQEVSTJZSA-N	304.474	5.302	50	1	DKGF	
C=C[C@](C)(O)CC=C1[C@@]2(C)CCCC(C)(C)[C@H]2CC[C@@]1(C)OO	2356495895	JNJLWLGFCTZBKA-XFWGSAIBSA-N	322.489	5.115	50	1	DKGF	
C[Si](C)(C)O[C@@]1(C#N)c2ccccc2CCCC12CCCC2	195515193	QGLQXCVSWJAOQF-IBGZPJMESA-N	313.517	5.154	50	1	DKGF	
O=[N+]([O-])c1cccc2[nH]c(CCl)c(-c3ccccc3Cl)c12	587644255	ROWSLFUGOXHFSK-UHFFFAOYSA-N	321.163	5.135	50	1	DKGF	
CC(C)=CCCC1=CC=C(C=O)[C@H](c2ccc(N(C)C)cc2)C1	40974724	YPAIYMDPUOZEHJ-NRFANRHFSA-N	309.453	5.038	50	1	DKGF	
CC(C)=CCC[C@]1(C)CCC[C@]2(C=O)C(C=O)=C(C)CC[C@@H]12	85842399	JYRCRMSEWJSPSU-ZCNNSNEGSA-N	302.458	5.034	50	1	DKGF	
[C-]#[N+]C(C)(C)C[C@H]1C[C@H](C)[C@H]2CC[C@](C)([N+]#[C-])[C@H]3CCC(=C)[C@@H]1[C@@H]32	140171878	OVPVEBDXXUVHDQ-KZJKXDCYSA-N	324.512	6.017	50	1	DKGF	
C=C(Cl)[C@](C)(Cl)CC[C@@H](Br)C(C)(C)Cl	1856182	WXODJOCYHUCSME-PSASIEDQSA-N	322.501	5.298	50	1	DKGF	
CC(C)=CC[C@H](O)/C(C)=C/CC/C(C)=C/CC/C(C)=C\C=O	95912066	UXONXAKNRFMJGZ-VIDKXYHOSA-N	304.474	5.302	50	1	DKGF	biogenic,in-vitro
C=CC(C)(C)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587954467	WDLPICASDWSMQY-UHFFFAOYSA-N	312.307	5.684	50	1	DKGF	
CCC=CC=C[C@H](CC=CCCCCCCCC(=O)O)OO	2356820471	FLJRXICXLUZYBE-QGZVFWFLSA-N	310.434	5.129	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3)c(CCCl)c2c1	587639556	ZMNOEXCUIOREOL-CQSZACIVSA-N	311.856	6.130	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c(CCl)c(-c3ccc(F)cc3)c2c1	587643787	WUCFTEJMWDTOFP-LBPRGKRZSA-N	315.819	6.226	50	1	DKGF	
C=C[C@]1(C)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]24CCC[C@@]3(C)COO4)C1	2356580239	QUHWZVUCAYSQGE-FGSPNWDHSA-N	304.474	5.286	50	1	DKGF	
N#CC(=C(c1ccccc1)c1ccccn1)c1ccc(Cl)cc1	2356756184	DTMPHIBDOAJNRF-UHFFFAOYSA-N	316.791	5.218	50	1	DKGF	
CC[C@H](c1ccc(O)cc1)[C@@H](CCCl)c1ccc(O)cc1	25968357	YRQVDOXOSANGJQ-MSOLQXFVSA-N	304.817	5.004	50	1	DKGF	
CC(C)=CCC[C@H](C)[C@@H]1CC[C@](C)(N=C=S)[C@H]2CCC=C[C@@H]12	2356336549	KZXDVJJOMQYNRC-HVTWWXFQSA-N	317.542	6.223	50	1	DKGF	
N#CSc1c(-c2ccccc2F)[nH]c2cc(Cl)c(F)cc12	587629412	OSDBFEZIPWWHIG-UHFFFAOYSA-N	320.751	5.340	50	1	DKGF	
C=C(Cl)[C@](Cl)(CBr)CCC(Cl)=C(C)C	43381895	IVWLPIDLFZKNHM-SNVBAGLBSA-N	320.485	5.424	50	1	DKGF	
[C-]#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C	84688170	SLUFHMQYBPOTFZ-RMYQPGKMSA-N	304.437	5.433	50	1	DKGF	
C=C(C=O)[C@@H]1CCC(C)=CCCC(C)=CCC[C@@]2(C)O[C@H]2C1	2356580850	CECHGFZFJNLAFP-HSALFYBXSA-N	302.458	5.152	50	1	DKGF	
CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@H]2CC=C(C)[C@@H](OO)CC1	2356616545	XIWBBVNJGMKOMD-IMFGXOCKSA-N	318.457	5.243	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c([C@@H](C)Cl)c(-c3ccccc3)c2c1	587639391	ULMTUGDLLATOSZ-UONOGXRCSA-N	311.856	6.648	50	1	DKGF	
C=C(Cl)[C@](Cl)(CBr)CC[C@@H](Cl)C(C)C	1856123	OLTBFQIGWLAESB-NXEZZACHSA-N	322.501	5.155	50	1	DKGF	
CCCCCCCCCCCC[N+](C)(C)CCBr	38158015	VPEUINYNEXONDG-UHFFFAOYSA-N	321.367	5.379	50	1	DKGF	
CCCCCCCC/C=C\[C@@H](CCCCCCC(=O)O)OO	169622037	JOACVYKMIMFTFT-IFCKCIONSA-N	314.466	5.577	50	1	DKGF	
Oc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2CCCl)cc1	587629031	YLRNPFDOBSHLFX-UHFFFAOYSA-N	324.182	5.114	50	1	DKGF	
CCCCCCCC/C=C/CCCCCCCC(=O)OC(C)=O	90216392	GSYXUNSNAIRSOP-ZHACJKMWSA-N	324.505	6.114	50	1	DKGF	
CC1=CCC(C)=C(C)[C@]12CC[C@@](C)(Cl)[C@H](Br)C2	2356807941	YHOUJXQBZHXTHW-KFWWJZLASA-N	317.698	5.604	50	1	DKGF	
c1ccc2nc(SSc3ccc4ccccc4n3)ccc2c1	1646864	FQOCCGZBKNMBOO-UHFFFAOYSA-N	320.442	5.582	50	1	DKGF	
O=C(c1coc2ccc(Cl)cc12)[C@@H](Cl)c1ccccc1	587278767	SZOVIMVWLKZPEJ-HNNXBMFYSA-N	305.160	5.249	50	1	DKGF	
FS(F)(F)(F)(F)c1ccc2nc(C3=CCCC3)[nH]c2c1	586884195	OONLRIZQHAHTGB-UHFFFAOYSA-N	310.291	5.788	50	1	DKGF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C/CCl)cc1	587905915	MUWPBNJPHWARSZ-NSCUHMNNSA-N	317.215	5.000	50	1	DKGF	
CC1=CC[C@]2(C)CC(=O)C(=C(C)C)[C@@H]2CC=C(C)[C@@H](OO)CC1	2356616546	XIWBBVNJGMKOMD-XKGZKEIXSA-N	318.457	5.243	50	1	DKGF	
S=C=NC=CCCCCCCCCCCCCCN=C=S	2356553437	ZKGQZLNDSDSHMJ-UHFFFAOYSA-N	324.559	6.387	50	1	DKGF	
C=C(C)[C@@H]1CC=C(C=O)CC[C@H]2O[C@]2(C)CCC=C(C)CC1	299811110	BKIITODBJFJABE-XUVXKRRUSA-N	302.458	5.152	50	1	DKGF	
CCCCCCCCCCC=CCC=CCCC=C(C)C=O	2356696020	GDOJBHVTKJOBGY-UHFFFAOYSA-N	304.518	6.945	50	1	DKGF	
O=C(c1ccc(OCCCCl)cc1)c1cccc2ccccc12	40762993	VLKCYJMWQSAGHN-UHFFFAOYSA-N	324.807	5.079	50	1	DKGF	
CCCCCC[C@@H](/C=C/CCCCCCCCC(=O)O)OO	169622056	HAAMYQJNWSVHGO-VMEIHUARSA-N	314.466	5.577	50	1	DKGF	
S=C=N/C=C\CCCCCCCCCC/C=C\N=C=S	137923067	LGVMRZKAYWYSQT-XSYHWHKQSA-N	308.516	6.120	50	1	DKGF	
CC(C)=C1C(=O)C[C@@]2(C)C/C=C(/C)CC[C@@H](OO)/C(C)=C\C[C@H]12	169339072	XIWBBVNJGMKOMD-MDWFAKOMSA-N	318.457	5.243	50	1	DKGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(C(C)(C)C)cc3[nH]2)cc1	587189025	ZJRCBWRGTNQGNK-WJDWOHSUSA-N	315.420	5.233	50	1	DKGF	
Fc1ccc(-c2c(CCl)[nH]c3ccc(F)c(Cl)c23)cc1	587630146	FNFLBTYPBPWIES-UHFFFAOYSA-N	312.146	5.505	50	1	DKGF	
CC(=CCCC(C)C)C1=C[C@@H]2C(C)=CC[C@@H]2[C@@](C)(OO)CC1	2356496809	OVPISQXBLFJRON-AABGKKOBSA-N	304.474	5.920	50	1	DKGF	
C[N+]1(CCl)[C@H]2C=C(c3ccccc3-c3ccccc3)C[C@H]1CC2	101060053	WDYVPLUNLVBVMN-SCCQQYQZSA-N	324.875	5.315	50	1	DKGF	
CC1=CCC(=C(C)C)C[C@@H]2O[C@@]2(C)CC=C[C@@]2(C)CC[C@H]1OO2	2356483702	UELHJSFKTYFPFX-FYQPLNBISA-N	318.457	5.036	50	1	DKGF	
CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC[C@H](OO)/C(C)=C/C[C@H]12	238745250	XIWBBVNJGMKOMD-CTICXKPLSA-N	318.457	5.243	50	1	DKGF	
CC(C)=CC(=O)CC(C)=CCCC(C)=CCCC(C)=CC=O	2356628116	GZUWIUZECLXLRW-UHFFFAOYSA-N	302.458	5.510	50	1	DKGF	
C=C(Cl)[C@@](Cl)(CBr)CCC(Cl)=C(C)C	85856546	IVWLPIDLFZKNHM-JTQLQIEISA-N	320.485	5.424	50	1	DKGF	
C=C(C)[C@@H]1CC=C(C=O)CC[C@@H]2O[C@]2(C)CCC=C(C)CC1	2356457914	BKIITODBJFJABE-SLFFLAALSA-N	302.458	5.152	50	1	DKGF	
Cc1cc(Cl)cc2c(CCCl)c(CCCCl)[nH]c12	587623553	JEAXEIXURCLPOR-UHFFFAOYSA-N	304.648	5.082	50	1	DKGF	
CCCCCCCCCSSC(=S)N(CC)CC	1857652477	RVFFXNHKYWYTCG-UHFFFAOYSA-N	307.594	5.745	50	1	DKGF	
CC(C)=CC[C@@H](O)C(C)=CCCC(C)=CCCC(C)=CC=O	2356505167	UXONXAKNRFMJGZ-HXUWFJFHSA-N	304.474	5.302	50	1	DKGF	
C=C(Cl)[C@@](C)(Cl)CC[C@H](Br)C(C)(C)Cl	1856179	WXODJOCYHUCSME-WPRPVWTQSA-N	322.501	5.298	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c(CCCBr)c(C)c2c1	587637889	BADNBWLMSLZVJH-LLVKDONJSA-N	308.263	5.317	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c(CCCBr)c(C)c2c1	587637890	BADNBWLMSLZVJH-NSHDSACASA-N	308.263	5.317	50	1	DKGF	
CC1=C(/C=C/C(=C/C=C/C(C)=C/C=O)C2CC2)C(C)(C)CCC1	169369721	BBWLSVCIBPPDQY-FSGHNWHCSA-N	310.481	6.107	50	1	DKGF	
[C-]#[N+][C@@]1(C)CC[C@@H]2[C@@H](C)C[C@H]3C[C@@H](C)[C@@](C)([N+]#[C-])[C@H]4CC[C@H]1[C@@H]2[C@H]34	55817378	XLVAONKBFLGZSE-OXEUSEQRSA-N	324.512	5.707	50	1	DKGF	
Cc1[nH]c2cc(C(F)(F)F)cc(C(F)(F)F)c2c1CCl	587625330	GUSCRVHSUBYFNH-UHFFFAOYSA-N	315.644	5.253	50	1	DKGF	
CCCCCCCCCCCC[C@H](Br)C(C)=O	73273866	DFPQFFUBBOPUGQ-HNNXBMFYSA-N	305.300	5.650	50	1	DKGF	
Cc1cc(Cl)cc2c(-c3ccc(F)cc3)c(CCl)[nH]c12	587624899	WITIBJHYJPEKMT-UHFFFAOYSA-N	308.183	5.675	50	1	DKGF	
Fc1ccc2[nH]c(-c3ccccc3)c(CCCl)c2c1Cl	587628679	RSFFXDIHCHHMAX-UHFFFAOYSA-N	308.183	5.409	50	1	DKGF	
CC(=CC=O)CCC=C(C)CCC=C(C)CC[C@@H]1OC1(C)C	2356523629	YSJWBHJPPCIDPA-IBGZPJMESA-N	304.474	5.542	50	1	DKGF	
CC(C)=CCC[C@H](C)[C@H]1CCC(C)=CCC=C(C=O)[C@@H]1C=O	2356442512	FFNRZJMOPKJSEP-SXLOBPIMSA-N	302.458	5.056	50	1	DKGF	
CC(C)c1ccc(Oc2c(CCl)[nH]c3cc(F)ccc23)cc1	587632925	NWIWSVWURKZAPI-UHFFFAOYSA-N	317.791	5.962	50	1	DKGF	
S=C=N/C=C\CCCCCCCCCCCCCN=C=S	137924034	ZKGQZLNDSDSHMJ-OWBHPGMISA-N	324.559	6.387	50	1	DKGF	
CC(C)(C)c1ccc(-c2[nH]c3cccc(F)c3c2CCl)cc1	587633147	TUXJCUQBFIBORS-UHFFFAOYSA-N	315.819	6.010	50	1	DKGF	
C=C1CCC=C(C)CC[C@@H]2[C@H](C(C)(C)O)CC[C@]2(C)C[C@H]1OO	2356526951	QCQFNHYMESGOIQ-SOAMZJECSA-N	322.489	5.115	50	1	DKGF	
N#C/C(=C\c1ccc2[nH]ccc2c1)c1ccc(Cl)c(Cl)c1	84733199	XBQJWOCINAANAP-RIYZIHGNSA-N	313.187	5.539	50	1	DKGF	
CC/C=C\C[C@H](/C=C/C=C/CCCCCCCC(=O)O)OO	102182788	UYQGVDXDXBAABN-ZDVUDORLSA-N	310.434	5.129	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c(-c3ccccc3F)c(CCl)c2c1	587641912	KRPGQFZMASESOF-LBPRGKRZSA-N	315.819	6.226	50	1	DKGF	
CC[C@@H](c1ccc(O)cc1)[C@@H](CCCl)c1ccc(O)cc1	25968362	YRQVDOXOSANGJQ-ROUUACIJSA-N	304.817	5.004	50	1	DKGF	
S=C=NC=CCCCCCCCCCCC=CN=C=S	2356632387	LGVMRZKAYWYSQT-UHFFFAOYSA-N	308.516	6.120	50	1	DKGF	
CCCC/C=C\[C@H](CCCCCCCCCCC(=O)O)OO	169622046	GGEXMBMLNPHTTK-VWILAXROSA-N	314.466	5.577	50	1	DKGF	
CCCCCCCC/C=C\CCCCCCCC(=O)CCl	49877342	TXWLMBAFUCXMER-KTKRTIGZSA-N	314.941	6.832	50	1	DKGF	
C[C@@H]1CC[C@]2(C)C(C=O)=CCC[C@H]2[C@@]1(C)CCc1ccoc1	15156329	XPFRKFPJEDIVBD-XFWGSAIBSA-N	300.442	5.190	50	1	DKGF	biogenic
C=C[C@](C)(Cl)[C@H](Cl)/C=C/C(=C\Cl)C(Cl)Cl	145690462	MJXNFVWOGHDQLN-ZNCAKLGESA-N	308.463	5.260	50	1	DKGF	
CCCCCCN(C(=O)CCl)C(=C(C)C)c1ccccc1	103198441	YUJDQRJGDDNWSC-UHFFFAOYSA-N	307.865	5.085	50	1	DKGF	
C=C(Cl)[C@@](Cl)(CBr)CCCC(C)(C)Cl	73403202	UFPKSFYXKOGZPA-JTQLQIEISA-N	322.501	5.299	50	1	DKGF	
C=C[C@]1(C)CC[C@]2(C)[C@@H](CC[C@@H]3[C@]4(C)CCC[C@@]32OOC4)C1	238761386	QUHWZVUCAYSQGE-RFVXBFLTSA-N	304.474	5.286	50	1	DKGF	
Cc1cc(Cl)cc2c(-c3ccccc3F)c(CCl)[nH]c12	587624498	KNDFYLFAGJZOOX-UHFFFAOYSA-N	308.183	5.675	50	1	DKGF	
C1CCCCCC2(CCCCC1)OOCCCCCCOO2	43815350	UBXSDKXQIFZKLQ-UHFFFAOYSA-N	314.466	5.458	50	1	DKGF	
CC(C)C[C@H]1SS[C@@H](Cc2c[nH]c3ccccc23)S1	14517519	JWOQADDRROCEMB-CABCVRRESA-N	309.525	5.537	50	1	DKGF	biogenic
CCCC[C@@]1(C)C[C@@](C)(OCC23CC4CC(CC(C4)C2)C3)OO1	95576988	JSITUYJZHKRYAB-FRQUTVOGSA-N	322.489	5.236	50	1	DKGF	
CC(C)=C1C(=O)C[C@@]2(C)C/C=C(/C)CC[C@@H](OO)/C(C)=C/C[C@H]12	139184615	XIWBBVNJGMKOMD-OLXFOSDOSA-N	318.457	5.243	50	1	DKGF	
O=c1cc(-c2ccc(CCl)cc2)oc2ccc3ccccc3c12	1857775346	ODQIKBJYBCIFRF-UHFFFAOYSA-N	320.775	5.352	50	1	DKGF	
CC1=CCC(C)=C(C)[C@]12CC[C@](C)(Cl)[C@H](Br)C2	2356807940	YHOUJXQBZHXTHW-ILXRZTDVSA-N	317.698	5.604	50	1	DKGF	
Fc1ccc2c(-c3c(F)cccc3Cl)c(CCl)[nH]c2c1	587634018	PRPLSIUUCZJBSV-UHFFFAOYSA-N	312.146	5.505	50	1	DKGF	
CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=O	2356534623	GIKHYDJRGRLGLM-UHFFFAOYSA-N	310.481	6.439	50	1	DKGF	
CC/C=C\C/C=C/C=C/[C@@H](CCCCCCCC(=O)O)OO	102182769	RWKJTIHNYSIIHW-VFGBKDFFSA-N	310.434	5.129	50	1	DKGF	
CCCCCCCCCCCCCC(=O)OCC(C)=CC#N	2356430790	QTTXQEAPXJSHOE-UHFFFAOYSA-N	307.478	5.701	50	1	DKGF	
C=C1[C@H](C)CC=C(C)[C@]12CC[C@](C)(Cl)[C@H](Br)C2	238787952	ZHEYWLRSNQPHEB-QPKOPYBWSA-N	317.698	5.460	50	1	DKGF	
CC(/C=C\C=C(/C)C1=CC2=C(CCCC1)CCCC2(C)C)=C\C=O	38782461	RGGWFVJDHYDPGV-MNFXHRBMSA-N	324.508	6.641	50	1	DKGF	
C=C(Cl)[C@](Cl)(CBr)CC[C@H](Cl)C(C)C	1856124	OLTBFQIGWLAESB-VHSXEESVSA-N	322.501	5.155	50	1	DKGF	
C=C(Cl)[C@@](Cl)(CBr)CC[C@H](Cl)C(C)C	1856127	OLTBFQIGWLAESB-UWVGGRQHSA-N	322.501	5.155	50	1	DKGF	
CCCCCC/C=C\[C@@H](CCCCCCCCC(=O)O)OO	169622047	LKIRUSOJIKWGGD-IFCKCIONSA-N	314.466	5.577	50	1	DKGF	
Cc1ccc2nc(SSc3ccc(Cl)cc3)sc2c1	1772585999	BWQANTSVDFIJPM-UHFFFAOYSA-N	323.895	6.058	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(SC#N)c2c1	587641515	JWEAARBFDLGNFH-LBPRGKRZSA-N	324.424	6.061	50	1	DKGF	
CC(C=O)=CCCC(C)=CCCC(C)=CCCC(C)=CCO	2356598246	KCYMCVRPBNLHNC-UHFFFAOYSA-N	304.474	5.303	50	1	DKGF	
CC1(C)CCC[C@@]2(C)[C@H]3CC[C@@H]4C[C@@]3(CC[C@H]12)C[C@@]4(O)CCl	2356626538	BOHSULPVIZQJSM-HKIKYGAMSA-N	324.936	5.389	50	1	DKGF	
CC[C@@H](c1ccc(O)cc1)[C@H](CCCl)c1ccc(O)cc1	25968375	YRQVDOXOSANGJQ-ZWKOTPCHSA-N	304.817	5.004	50	1	DKGF	
C=C[C@@](C)(Cl)[C@H](Cl)/C=C/C(=C/Cl)C(Cl)Cl	144709297	MJXNFVWOGHDQLN-WKQIZWIWSA-N	308.463	5.260	50	1	DKGF	
CC(C)=C1C/C=C(\C)[C@@H]2CC[C@](C)(/C=C\C[C@]3(C)O[C@@H]3C1)OO2	238766368	UELHJSFKTYFPFX-VVLSGJSXSA-N	318.457	5.036	50	1	DKGF	
[C-]#[N+][C@@H]1[C@H]2c3c[nH]c4cccc(c34)C(C)(C)[C@@H]2CC[C@]1(C)C=C	85559489	SLUFHMQYBPOTFZ-LKRGOLFISA-N	304.437	5.433	50	3	DKGF	
COc1ccc(-c2[nH]c3c(C)cc(Cl)cc3c2CCl)cc1	587623208	ALEQCGASUOOYMB-UHFFFAOYSA-N	320.219	5.544	50	1	DKGF	
N#CC(=Cc1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1	1857622139	BQUHKIWKXUADCA-UHFFFAOYSA-N	309.368	5.143	50	1	DKGF	
c1ccc(CSSSSCc2ccccc2)cc1	13449636	FLLHZLOYVPKTTJ-UHFFFAOYSA-N	310.534	6.065	50	1	DKGF	biogenic,in-vitro
CCC1=CC[C@@H](P(=O)(c2ccccc2)c2ccccc2)C[C@H]1C	1622533	GCMNVACRSQTENH-DYESRHJHSA-N	324.404	5.135	50	1	DKGF	
C=C(Cl)/C(=C/Cl)CC[C@H](Br)C(C)(C)Cl	73370051	QEMLOZAQLNATSX-ORZBULNSSA-N	320.485	5.423	50	1	DKGF	
C/C1=C\C[C@]2(C)C(=O)C=C(C(C)C)[C@H]2C/C=C(\C)[C@H](OO)CC1	169342705	KAXUBHIBOUNYIH-HQZUPOEUSA-N	318.457	5.099	50	1	DKGF	
CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CC/C(C)=C\C=O	137502479	GZUWIUZECLXLRW-IOBQTAGVSA-N	302.458	5.510	50	1	DKGF	
CCOc1ccc2nc(SSC3CCCCC3)[nH]c2c1	95595608	RYZAKVFPKMEUMU-UHFFFAOYSA-N	308.472	5.035	50	1	DKGF	
CCC=CC=C[C@@H](CC=CCCCCCCCC(=O)O)OO	2356820470	FLJRXICXLUZYBE-KRWDZBQOSA-N	310.434	5.129	50	1	DKGF	
C=C(C)[C@@H]1C/C=C(/C=O)CC[C@H]2O[C@]2(C)CC/C=C(\C)CC1	49013786	BKIITODBJFJABE-HHZYLZNASA-N	302.458	5.152	50	1	DKGF	
CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=C\C=O)C(C)(C)CCC1	195450791	NGISIFNAHMKVQR-KCHNNWSQSA-N	310.481	6.273	50	1	DKGF	
C[N+]1(CCl)[C@H]2CC[C@@H]1C=C(c1ccccc1-c1ccccc1)C2	28564750	WDYVPLUNLVBVMN-BEWYTNLXSA-N	324.875	5.315	50	1	DKGF	
COc1cccc(-c2cc(CCl)nc3c2oc2ccccc23)c1	587357639	JPJXNQRTDGKJFO-UHFFFAOYSA-N	323.779	5.395	50	1	DKGF	
O=C(c1ccccc1CCl)c1coc2ccc(Cl)cc12	587278142	HFIZQLFIVBVCJN-UHFFFAOYSA-N	305.160	5.056	50	1	DKGF	
Cc1cc(C)c(-c2cc3c4c(cccc4n2)CC3)c(C)c1CCl	587208831	BTVFRGHBTODPCX-UHFFFAOYSA-N	321.851	5.664	50	1	DKGF	
Fc1ccc(-c2[nH]c3cc(Cl)c(F)cc3c2CCl)cc1	587630749	OZLFGXDHTDMSPA-UHFFFAOYSA-N	312.146	5.505	50	1	DKGF	
C=C(Cl)/C(=C/Cl)CC[C@@H](Br)C(C)(C)Cl	73370048	QEMLOZAQLNATSX-BNICOGTQSA-N	320.485	5.423	50	1	DKGF	
CCCC[C@H](/C=C/CCCCCCCCCCC(=O)O)OO	169622043	HOZXXUCYTNFXGO-OKACTXMXSA-N	314.466	5.577	50	1	DKGF	
CC[C@H](C)c1ccc2[nH]c(CBr)c(C3CC3)c2c1	587638613	GELPCQQIRSICOD-JTQLQIEISA-N	306.247	5.454	50	1	DKGF	
[C-]#[N+]C(C)(C)C[C@H]1C[C@@H](C)[C@H]2CC[C@@H](C)[C@]3([N+]#[C-])CCC(=C)[C@@H]1[C@H]23	85637097	JZQFIFOTCYCVEG-HOCIQAIMSA-N	324.512	6.017	50	1	DKGF	
CC(=CCCC(C=O)=CC=O)CC[C@@H]1C(C)=CCCC1(C)C	2356640824	RWNRWEHDBKWVOP-LJQANCHMSA-N	302.458	5.200	50	1	DKGF	
CC(C)=CCC[C@H](C)[C@@H]1CCC(C)=CCC=C(C=O)[C@@H]1C=O	2356442511	FFNRZJMOPKJSEP-IHPCNDPISA-N	302.458	5.056	50	1	DKGF	
CC1=C(/C=C/C(C)=C/C=C/C2=CC=C(C=O)CC2)C(C)(C)CCC1	40380244	YXLAGVVLVYPCSK-AJSKQENPSA-N	322.492	6.417	50	1	DKGF	
Cc1cc(Cl)cc2c(CCl)c(-c3ccccc3F)[nH]c12	587625045	YXONZMTZCPYGHP-UHFFFAOYSA-N	308.183	5.675	50	1	DKGF	
C[C@H](Cl)c1[nH]c2cccc([N+](=O)[O-])c2c1-c1ccccc1	587643729	IXTRWTXABTWAAS-JTQLQIEISA-N	300.745	5.043	50	1	DKGF	
Fc1ccc2c(C34CC5CC(CC(C5)C3)C4)c(CCl)[nH]c2c1	587633288	XXPCQPRXDXVGBE-UHFFFAOYSA-N	317.835	5.514	50	1	DKGF	
CC(C)CN(CC(C)C)SSN(CC(C)C)CC(C)C	59281899	KRSWYJFCIRSVNP-UHFFFAOYSA-N	320.612	5.426	50	1	DKGF	
COc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c2[nH]ccc2c1	205359073	VLTHVJZLIHSRQA-UHFFFAOYSA-N	319.521	5.731	50	3	DKGF	
CC1=CCCC(C)(C)[C@@H]1/C=C/C(=C/C=C/C(C)=C/C=O)C1CC1	38329499	UCILZFFUMBDFRC-YVVJGGEXSA-N	310.481	5.963	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(SC#N)c2c1	587641514	JWEAARBFDLGNFH-GFCCVEGCSA-N	324.424	6.061	50	1	DKGF	
[C-]#[N+][C@H]1C(=C)[C@@H](C=C)C[C@@H]2[C@@H]1c1c[nH]c3cccc(c13)C2(C)C	84706340	DYEJLTKYPWPEJT-MVHCQYFOSA-N	302.421	5.209	50	1	DKGF	
CCc1ccc([C@H]2C(C#N)=C(C)N=C3CC(C)(C)CC(O)=C32)cc1	103523670	KADOJVYWAIWOTI-IBGZPJMESA-N	320.436	5.217	50	1	DKGF	
O=CC1=CC=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1	40428814	MWFLMJLPCVFJCW-QHCPKHFHSA-N	310.396	5.536	50	1	DKGF	
O=C(c1ccc(CCl)cc1)c1coc2ccc(Cl)cc12	587277781	BPQZZAQUXXINTK-UHFFFAOYSA-N	305.160	5.056	50	1	DKGF	
O=CC1=CC=C(c2ccc3ccccc3c2)C[C@@H]1c1ccccc1	40428816	MWFLMJLPCVFJCW-HSZRJFAPSA-N	310.396	5.536	50	1	DKGF	
CCCCC[C@H](/C=C/C=C\C/C=C\CCCCC(=O)O)OO	102182813	LYFGXCQTRBQQMX-UTOCLVECSA-N	310.434	5.129	50	1	DKGF	
C[C@]1(CCF)CC=C2[C@H](CC[C@@H]3[C@](C)(C(=O)F)CCC[C@@]23C)C1	27640258	KEHIUHIQIPZQRY-IMWRDGPWSA-N	324.455	5.791	50	1	DKGF	
CC1=C(/C=C/C(C)=C/C=C\C(=C\C=O)C(C)C)C(C)(C)CCC1	71329457	CVPWPPJZXQFTDS-NZESDALFSA-N	312.497	6.353	50	1	DKGF	
N#CSc1c(-c2cccc(C(F)(F)F)c2)[nH]c2ccccc12	653861197	YCSJNWGXCVTFHA-UHFFFAOYSA-N	318.323	5.427	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(F)cc3)c(CCl)c2c1	587642410	NKUQSSSYMDBJKX-GFCCVEGCSA-N	315.819	6.226	50	1	DKGF	
C=C[C@](C)(O)CC=C1[C@](C)(OO)CC[C@@H]2C(C)(C)CCC[C@@]12C	2356495896	JNJLWLGFCTZBKA-XWPNQZOQSA-N	322.489	5.115	50	1	DKGF	
CC(C)=CCC[C@@H](C)[C@H]1CC[C@](C)(N=C=S)[C@H]2CCC=C[C@@H]21	40380684	KZXDVJJOMQYNRC-UEDWAMCQSA-N	317.542	6.223	50	1	DKGF	
N#CC1=C(Cl)Oc2c(ccc3ccccc23)[C@@H]1c1ccccc1	1857620675	CUQBWVMQXHUNOD-SFHVURJKSA-N	317.775	5.338	50	1	DKGF	
C[N@@+]1(CCl)[C@H]2C=C(c3ccccc3-c3ccccc3)C[C@H]1CC2	261181123	WDYVPLUNLVBVMN-DNVFCKCGSA-N	324.875	5.315	50	1	DKGF	
C=C(Cl)[C@](C)(Cl)CC[C@H](Br)C(C)(C)Cl	1856185	WXODJOCYHUCSME-WCBMZHEXSA-N	322.501	5.298	50	1	DKGF	
[C-]#[N+]C1=C2c3c[nH]c4cccc(c34)C(C)(C)[C@H]2CC[C@]1(C)C=C	84728109	OKONSTCTTRLPOR-BTYIYWSLSA-N	302.421	5.692	50	1	DKGF	
C[C@H](Cl)c1[nH]c2cc([N+](=O)[O-])ccc2c1-c1ccccc1	587644239	RDMRNFMOPKCXEC-JTQLQIEISA-N	300.745	5.043	50	1	DKGF	
O=CCCCCCCCCCCCCCCCC=CN=C=S	2356447390	QQJYXSXRDNGFLK-UHFFFAOYSA-N	323.546	6.653	50	1	DKGF	
Cc1ccc(/C(=C(/C#N)c2ccccc2)c2ccc(O)cc2)cc1	13650266	YCHUKCZZGUEKDH-QURGRASLSA-N	311.384	5.183	50	1	DKGF	
C/C(C#N)=C1/CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	13759933	DVNPKQWDHKESQF-OYENKLBDSA-N	323.480	5.358	50	1	DKGF	
CC(C)(Cl)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587009262	YVYVIOOIZDSRLM-UHFFFAOYSA-N	320.714	5.694	50	1	DKGF	
CO[C@@H](C)C1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC1	29348121	ILQONMZGKUQFSN-RDVHKYJLSA-N	314.469	5.342	50	1	DKGF	
N#CC(C#N)=Cc1cccc(Cc2ccc(Cl)c(Cl)c2)c1	1857569497	OKLJJPYVMQQDKF-UHFFFAOYSA-N	313.187	5.015	50	1	DKGF	
CC(C)=CCCC(C)=CCCC(C=O)=CCCc1ccoc1	2356465086	ZLSZDAIXQRVXSG-UHFFFAOYSA-N	300.442	5.810	50	1	DKGF	
[C-]#[N+]C(C)(C)C[C@H]1C[C@@H](C)[C@@H]2CC[C@@H](C)[C@]3([N+]#[C-])CCC(=C)[C@H]1[C@H]23	96907216	JZQFIFOTCYCVEG-FRNBUXIHSA-N	324.512	6.017	50	1	DKGF	
C=C(C)COOC1(OOC)CCCCCCCCCCC1	38158836	UPYVCBJRRCLRDQ-UHFFFAOYSA-N	300.439	5.090	50	1	DKGF	
CC(=CCCC(C=O)=CC=O)CC[C@H]1[C@@H](C)CCCC1(C)C	2356561993	KJJOHXQEBDCFFY-HKUYNNGSSA-N	304.474	5.280	50	1	DKGF	
CC[C@]1(c2cccs2)C(C=O)=CC=C(c2cccs2)[C@@H]1C	40425102	VKJSOKDBZKSIOS-SCLBCKFNSA-N	314.475	5.316	50	1	DKGF	
CC1(C)[C@H](Cl)CC[C@]2(C)CC(=CN=C(Cl)Cl)CC[C@@H]12	2356332470	FWCLKTGCAXVCAJ-YWPYICTPSA-N	322.707	5.938	50	1	DKGF	
Fc1cccc2[nH]c(CCl)c(C34CC5CC(CC(C5)C3)C4)c12	587632734	JSHWALZIGXHSGS-UHFFFAOYSA-N	317.835	5.514	50	1	DKGF	
O=c1cc(-c2cccc(CCl)c2)oc2ccc3ccccc3c12	1857654561	PRCKLGKVQMINKJ-UHFFFAOYSA-N	320.775	5.352	50	1	DKGF	
C=CCCCCCCCCCCC[P@](=O)(F)OC(C)C	263620551	IHOILKZKSINPCV-HXUWFJFHSA-N	306.402	6.661	50	1	DKGF	in-vitro
C=C(C)[C@@H]1CC=C(C)CCC=C(C(=O)O)CCC=C(C=O)CC1	2356590247	IEWDBOOZNCDGEW-GOSISDBHSA-N	316.441	5.006	50	1	DKGF	
Cc1ccc(C(=O)[C@@H](Cl)[C@H](Cl)c2ccc(C)cc2)cc1	1685474	VCSMFHVDNSKBFV-CVEARBPZSA-N	307.220	5.074	50	1	DKGF	
ClCCc1ccccc1Nc1c(Cl)cccc1Cl	13558629	ZANNQKVJLXYTMT-UHFFFAOYSA-N	300.616	5.518	50	1	DKGF	
C=C(C=O)[C@H]1CC/C(C)=C/CC/C(C)=C/CC[C@@]2(C)O[C@@H]2C1	39129962	CECHGFZFJNLAFP-ZNNUXXTPSA-N	302.458	5.152	50	1	DKGF	
C[C@H]1C[C@H]2CC(C)(C)CC3=CC[C@]4(N=C=O)[C@@H](C)CC[C@H]1[C@H]4[C@@H]32	40891710	GMEIHKNXOPDFBM-OXPIXLAOSA-N	313.485	5.146	50	1	DKGF	
CC[C@H](C)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587955346	HYHCLSWSXZOCGY-ZETCQYMHSA-N	300.296	5.734	50	1	DKGF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@H](CC[C@H]12)[C@@](O)(CCl)C3	103580855	BOHSULPVIZQJSM-ZYLYKIMZSA-N	324.936	5.389	50	1	DKGF	biogenic,in-vitro
C=C(Cl)[C@@](Br)(CCl)CC[C@H](Cl)C(C)C	1856109	YKQBFQQKYNOHNV-UWVGGRQHSA-N	322.501	5.155	50	1	DKGF	
CC(=CCCC(C)C)C1=C[C@@H]2C(C)=CC[C@H]2[C@](C)(OO)CC1	2356496812	OVPISQXBLFJRON-VAMGGRTRSA-N	304.474	5.920	50	1	DKGF	
CCCCCCCC/C=C\[C@H](CCCCCCC(=O)O)OO	169622069	JOACVYKMIMFTFT-VWILAXROSA-N	314.466	5.577	50	1	DKGF	
CO[C@H](C)C1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC1	29348125	ILQONMZGKUQFSN-CQWSSIBFSA-N	314.469	5.342	50	1	DKGF	
C/C(C=O)=C\CC[C@H](C)[C@@H]1CC[C@@H](C)c2c(O)cc(C)cc21	84670748	LEDYFZVRBHDDQC-HCHVNFJNSA-N	300.442	5.243	50	1	DKGF	
CC(C)=CCCC1=CC=C(C=O)[C@@H](c2ccc(N(C)C)cc2)C1	40974726	YPAIYMDPUOZEHJ-OAQYLSRUSA-N	309.453	5.038	50	1	DKGF	
C/C1=C/C[C@@H]2[C@@H](C(C)C)C(=O)C[C@@]2(C)C/C=C(\C)CC[C@H]1OO	169333688	CPQCREOKZWJGEH-DODOHFRNSA-N	320.473	5.179	50	1	DKGF	
N#CC(=C1CCCCC1)c1nc(-c2cc(F)ccc2F)cs1	7846497	BNCOFVLTHHUGEB-UHFFFAOYSA-N	316.376	5.330	50	1	DKGF	
CC1=CC[C@]2(C)CC(=O)[C@H](C(C)C)[C@@H]2CC=C(C)[C@@H](OO)CC1	2356338738	CPQCREOKZWJGEH-IJXRJRJASA-N	320.473	5.179	50	1	DKGF	
O=CC1=CC=C(c2ccc(Cl)s2)C[C@H]1c1ccccc1	40380527	SAZFHPFVXVVSIE-HNNXBMFYSA-N	300.810	5.098	50	1	DKGF	
C=C1CC[C@H](Br)C(C)(C)[C@]12CCC(C)=C(Cl)C2	2356624565	HJKIRZGFBITYIH-ZFWWWQNUSA-N	317.698	5.809	50	1	DKGF	
CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)=O	90216391	GSYXUNSNAIRSOP-KHPPLWFESA-N	324.505	6.114	50	1	DKGF	
CC(C)=C1C(=O)C[C@@]2(C)C/C=C(\C)CC[C@@H](OO)/C(C)=C/C[C@H]12	49785705	XIWBBVNJGMKOMD-CBDHSLHVSA-N	318.457	5.243	50	1	DKGF	
COc1ccc(-c2[nH]c3ccc(F)c(Cl)c3c2CCl)cc1	587628917	UUYSJGSMNFGPKN-UHFFFAOYSA-N	324.182	5.375	50	1	DKGF	
O=CC1=CC=C(c2ccc(Cl)s2)C[C@@H]1c1ccccc1	40380528	SAZFHPFVXVVSIE-OAHLLOKOSA-N	300.810	5.098	50	1	DKGF	
Fc1ccccc1-c1c(CCl)[nH]c2ccc(F)c(Cl)c12	587629524	UDWVTUBSGRBRSU-UHFFFAOYSA-N	312.146	5.505	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccc(C)cc3)c(CCl)c2c1	587639491	YAGUKAUQRNSFTP-CQSZACIVSA-N	311.856	6.396	50	1	DKGF	
N#CC(C#N)=Cc1cccc(Oc2cc(Cl)cc(Cl)c2)c1	1857542505	SPEWFJWJNSRREF-UHFFFAOYSA-N	315.159	5.216	50	1	DKGF	
CC/C=C\C/C=C\C[C@H](/C=C/CCCCCCC(=O)OC)OO	102182840	JZABNNCYXIODDU-GOKOANQZSA-N	324.461	5.217	50	1	DKGF	
C[C@]12CC[C@@H]3[C@H](CC[C@@H]4C[C@H](Cl)CC[C@]43C)[C@@H]1CCC2=O	2557233	JBTQLUUOBPYIPP-LHVZWHSTSA-N	308.893	5.206	50	1	DKGF	
Cc1ccc(-c2csc(C(C#N)=C3CCCCC3)n2)cc1C	587920501	ITOTYKIVELQTCN-UHFFFAOYSA-N	308.450	5.668	50	1	DKGF	
CC[C@@H](C)c1ccc2[nH]c(-c3ccccc3F)c(SC#N)c2c1	587641955	KYNNZIXGAZGZPU-GFCCVEGCSA-N	324.424	6.061	50	1	DKGF	
N#C/C(=C\c1ccc(N2CCCCCC2)cc1)c1ccccc1	84690919	XBTUDGQHAIYHNI-CAPFRKAQSA-N	302.421	5.131	50	1	DKGF	
CCCCCCC1=CC(N)=C(C#N)[C@@](C)(CCCCCC)C1	40616219	PKYYWHXPAFSCPW-FQEVSTJZSA-N	302.506	6.000	50	1	DKGF	
CCCCCCCC[C@H](/C=C/CCCCCCC(=O)O)OO	96095647	HTIQDCPWTUODDW-OKACTXMXSA-N	314.466	5.577	50	1	DKGF	in-vitro
N#C/C(=C\c1cc2ccccc2o1)c1ccc(Cl)c(Cl)c1	84742352	DZHKGOHYYQZXEI-MDWZMJQESA-N	314.171	5.804	50	1	DKGF	
CCCCC/C=C\C/C=C\[C@H](CCCCCCC(=O)O)OO	71758192	RGJSGXNKRWWCOQ-VEPOBDBYSA-N	312.450	5.353	50	1	DKGF	
CCCCC[C@H]1C(C)=CC=C(C=O)[C@H]1c1ccc(N(C)C)cc1	40979991	ZHFNFDSBKMOSCS-LEWJYISDSA-N	311.469	5.118	50	1	DKGF	
Fc1ccccc1-c1[nH]c2ccc(F)c(Cl)c2c1CCl	587629451	QPKGZQKSPYTMLM-UHFFFAOYSA-N	312.146	5.505	50	1	DKGF	
COc1ccc(Cl)cc1C#Cc1ccc(/C=C\CCl)cc1	587905914	MUWPBNJPHWARSZ-IHWYPQMZSA-N	317.215	5.000	50	1	DKGF	
CCCCOOC1(OOC)CCCCCCCCCCC1	38158828	ZHJAPZDKIUICLG-UHFFFAOYSA-N	302.455	5.314	50	1	DKGF	
O=[N+]([O-])c1cccc2[nH]c(-c3ccc(Cl)cc3)c(CCl)c12	587644452	DMELDVRXHBVGER-UHFFFAOYSA-N	321.163	5.135	50	1	DKGF	
Fc1ccc(-c2[nH]c3cc(F)ccc3c2CBr)cc1	587635030	YNXPUKZELPRPDW-UHFFFAOYSA-N	322.152	5.008	50	1	DKGF	
CCCCCCCCCCSSC(=S)N(CC)CC	1857642394	NMMCWGCKCPVZFZ-UHFFFAOYSA-N	321.621	6.135	50	1	DKGF	
C=C(C)[C@@H]1CC=C(C=O)CC[C@@H]2O[C@@]2(C)CCC=C(C)CC1	2356457918	BKIITODBJFJABE-UFYCRDLUSA-N	302.458	5.152	50	1	DKGF	
CC(C)=CCCC(C)=CCCC(C)=CCCC(C=O)=CC=O	2356744154	HZGINAUBYAMOBF-UHFFFAOYSA-N	302.458	5.510	50	1	DKGF	
CC1=CCCC(C)(C)[C@@H]1/C=C/C(=C/C=C\C(C)=C\C=O)C1CC1	71317200	UCILZFFUMBDFRC-RHSFOYCKSA-N	310.481	5.963	50	1	DKGF