smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CC(=O)OC[C@@H](C)CCCCCCCCCCCCCC	111900180	TZKZJBWLAVPBPR-IBGZPJMESA-N	310.522	6.443	30	30	DKEC	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3	31157702	NIKHGUQULKYIGE-DHLLDYARSA-N	302.458	5.040	30	30	DKEC	
c1ccc(-c2csc(NN=C3C4CC5CC(C4)CC3C5)n2)cc1	4323928	FMMFOWQZABWQMD-UHFFFAOYSA-N	323.465	5.034	30	30	DKEC	
CCCCCCCCCCCCCC/C=C/OS(=O)(=O)O	100122821	NENMNIICDYLEFS-FOCLMDBBSA-N	320.495	5.411	30	30	DKEC	
N#Cc1cc2c(c3c1CCc1ccccc1-3)-c1ccccc1CC2	1036707	VFTMBKGLTJJVCT-UHFFFAOYSA-N	307.396	5.089	30	30	DKEC	
CCCCCCCCCCCCCCOc1ccc(O)cc1	100058118	WANOBCDDAOOSOJ-UHFFFAOYSA-N	306.490	6.472	30	30	DKEC	
CCCCCCCCCCC[C@H](O)CCCCCC(=O)OC	100131947	IJBGOEKNFPZAGP-SFHVURJKSA-N	314.510	5.392	30	30	DKEC	
Cc1ccc(CON=CC2=C(Cl)c3ccccc3CC2)cc1	254346295	DEFIFOUEWUALCW-UHFFFAOYSA-N	311.812	5.094	30	30	DKEC	
COc1ccc2c(c1)CC/C(=C\c1ccc(C(C)C)cc1)C2=O	1046427	ZJBPUADNTWPCMA-LDADJPATSA-N	306.405	5.031	30	30	DKEC	
CCCCCCCCCCCCC(Cl)(Cl)CC(=O)O	223774065	KKCFTLIPKADGAH-UHFFFAOYSA-N	311.293	5.946	30	30	DKEC	
ON=C1CC[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	254565688	CGIUOCJZIYTDRG-LLVKDONJSA-N	306.192	5.097	30	30	DKEC	
O=[N+]([O-])c1ccc2c3c4c(cccc4c4ccccc4c13)[C@H]1O[C@H]21	100086934	YXCUTAHELJGPFG-WOJBJXKFSA-N	313.312	5.180	30	30	DKEC	
CCCCCCCCCCCCOc1ccc(Cl)cc1N	100131417	YSUKKGDSLGOSIN-UHFFFAOYSA-N	311.897	6.222	30	30	DKEC	
CCCCCCCCCCCCCC[C@@H](O)C[N+](C)(C)C	111893403	OCJOIFHALFZTMB-LJQANCHMSA-N	300.551	5.145	30	30	DKEC	
CSc1sc(Cl)c(-c2ccc(Cl)cc2)c1C#N	2148513	KRXLCJZKUBFCGG-UHFFFAOYSA-N	300.235	5.315	30	30	DKEC	
C/C(CC(C)C)=N\CCCC[C@H](C)C(C)(C)/N=C(\C)CC(C)C	33611234	WVVOGNJVSKXHPN-KDLVXPKCSA-N	322.581	6.585	30	30	DKEC	
CCCCCCCCCCCC(=O)OC[C@H](CC)CCCC	103851505	LWLRMRFJCCMNML-LJQANCHMSA-N	312.538	6.667	30	30	DKEC	
CCCC/N=C(/c1cc(Cl)ccc1O)c1ccccc1Cl	4216034	ZGLIFVFRIOKQLE-LVZFUZTISA-N	322.235	5.337	30	30	DKEC	in-man
C=C/C(C)=C\C[C@H]1C(=C)CC[C@H]2[C@](C)(C(=O)O)CCC[C@]12C	85994046	YGBZFOQXPOGACY-JOEMONGWSA-N	302.458	5.372	30	30	DKEC	biogenic
CCCCCCCCCCCCCCCCCCCC[C@@H]1CO1	100308175	MDJCCLDIFSDFTH-JOCHJYFZSA-N	324.593	7.817	30	30	DKEC	
CCCCCCCCCCCCCCCCCC[S@](C)=O	113750084	QYRXERZWYVOCEQ-OAQYLSRUSA-N	316.595	6.626	30	30	DKEC	
CCCCCCCCCCCC(=O)OCC(C)(C)CC(C)C	111889235	AOVJXHIIJRHNOT-UHFFFAOYSA-N	312.538	6.523	30	30	DKEC	
CCCCCCCCCC[C@H](O)C[N+](C)(C)Cc1ccccc1	60034395	SWBZKCQBZWYHTK-NRFANRHFSA-N	320.541	5.155	30	30	DKEC	
CCCCCCCCCCCCCCOC(=O)CCS	100310515	ZFPOOXOHYITZFO-UHFFFAOYSA-N	302.524	5.551	30	30	DKEC	
CCCCCCC[C@H]1CC/C(=C/c2cccc([N+](=O)[O-])c2)C1=O	2143014	ZRIKPMJDLRUGKA-MUBYSKIDSA-N	315.413	5.318	30	30	DKEC	
CCCCCCC[C@@H]1CC/C(=C\c2ccc(SC)cc2)C1=O	95707599	XHUOHCWQWJSYPL-PQMNFKMDSA-N	316.510	6.132	30	30	DKEC	
O=[N+]([O-])c1ccc2c3c4c(cccc4c4ccccc4c13)[C@@H]1O[C@@H]21	100086942	YXCUTAHELJGPFG-PMACEKPBSA-N	313.312	5.180	30	30	DKEC	
C=C(C)C(=O)OCCCCCCCCCCCCCCCCC	100309696	PAIQEFSJYGYULU-UHFFFAOYSA-N	324.549	6.977	30	30	DKEC	
CCCCCCCCCCCC[C@@H](C#N)c1cccc(OC)c1	100303505	XQFUAOZYESVVFL-FQEVSTJZSA-N	315.501	6.613	30	30	DKEC	
CCCCCCCCCCCCCC(=O)OC1CCCCC1	103824433	CVKSQUBKUSUUSC-UHFFFAOYSA-N	310.522	6.563	30	30	DKEC	
ON=C1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21	254565692	CGIUOCJZIYTDRG-NSHDSACASA-N	306.192	5.097	30	30	DKEC	
CCCCCCCC[C@@H](CCCCCC)COS(=O)(=O)O	100050184	HHZJDUIWODCURL-MRXNPFEDSA-N	322.511	5.143	30	30	DKEC	
Clc1ccc(/C=N/Cc2ccc(-c3cccs3)s2)cc1	108407	IOBYMUQNZTVNDF-VCHYOVAHSA-N	317.866	5.749	30	30	DKEC	
C=CC(=O)OCCCCCCCCCCCCCCCCC	100124748	KVILQFSLJDTWPU-UHFFFAOYSA-N	310.522	6.587	30	30	DKEC	
Cc1ccccc1/N=N/C(=N\Nc1ccccc1)c1ccccc1	4737555	KSUKLVGDPSNHPH-JVVTXYFXSA-N	314.392	5.553	30	30	DKEC	
FC(F)(F)/C(Cl)=N/c1ccc(OCc2ccccc2)cc1	100350360	PBOFYVXABUFIMT-ZHZULCJRSA-N	313.706	5.097	30	30	DKEC	
CCCCCCCCC[C@H](C)CNc1ccccc1C(=O)OC	111904771	VZKYFDBPSXYVGY-KRWDZBQOSA-N	319.489	5.662	30	30	DKEC	
C=C1S/C(=N\c2cc(Cl)cc(Cl)c2)NC1(CC)CC	13463913	SNVVYOGHBGSHEM-UHFFFAOYSA-N	315.269	5.390	30	30	DKEC	
CCCCCCCCCCCCCCCCCC[S@@](C)=O	113750082	QYRXERZWYVOCEQ-NRFANRHFSA-N	316.595	6.626	30	30	DKEC	
CCCCCCCC/C=C\CCCCCCCCNCCC#N	111422224	WFWQUQYVEYXMPO-KTKRTIGZSA-N	320.565	6.527	30	30	DKEC	
CC(C)N(CCC(C#N)(c1ccccc1)c1ccccc1)C(C)C	5442027	VNZNXSQQHNCELU-UHFFFAOYSA-N	320.480	5.005	30	30	DKEC	
C=C(C)OC(=O)CCCCCCCCCCCCCCCCC	138347289	HKKOVPPBQKFVNN-UHFFFAOYSA-N	324.549	7.325	30	30	DKEC	
CCCCCCCCO[P@@](=O)(OC)OC=C(Cl)Cl	56898745	HTBIRVYBBVMZPP-GOSISDBHSA-N	319.165	5.411	30	30	DKEC	in-man
CCCCCCCC(=O)c1ccc(Sc2ccccc2)cc1	100068743	JNGALPZRHWQEEZ-UHFFFAOYSA-N	312.478	6.381	30	30	DKEC	
CCCCCCCCCCCC/N=C(\C)c1ccccc1O	95719293	SXFYMBFEIKOKLL-DYTRJAOYSA-N	303.490	6.122	30	30	DKEC	
O=C1C(=Cc2cccs2)[C@H](c2ccccc2)c2cccc(F)c21	2265276160	CRPNBNMNMPHDMA-GOSISDBHSA-N	320.388	5.299	30	30	DKEC	
CCCCCCCCCCCCCCCCCNCCCN	100061271	KSTBCRYHGOWRJG-UHFFFAOYSA-N	312.586	5.796	30	30	DKEC	
CSC(=CC(=O)c1ccc(Oc2ccccc2)cc1)SC	143024	UEXLDWFUJGYMIM-UHFFFAOYSA-N	316.447	5.229	30	30	DKEC	
CC[C@@H](C)Sc1scc(-c2ccc(Cl)cc2)c1C#N	4349025	CMKBSXSZKXUHBC-SNVBAGLBSA-N	307.871	5.831	30	30	DKEC	
CCCCCCCCCCCCCCCC1=CC(=O)C=CC1=O	79601862	LSWQTJBEJKTFHQ-UHFFFAOYSA-N	318.501	6.102	30	30	DKEC	
ClC1=C(/C=N/c2ccccc2)CCCC1=CNc1ccccc1	2265352397	OQLQDSZUBLCILN-LOWZIRAZSA-N	322.839	6.062	30	30	DKEC	
CC1=CCCC(C)(C)[C@@H]1/C=C(\C)C(=O)/C=C/c1cccs1	1037254	JBPFDMURTIPODJ-OKNJMTHXSA-N	300.467	5.659	30	30	DKEC	
CCCCCCCCCCCCCC[C@H](O)COC(C)C	111488539	JHRHFFULXFLTPE-IBGZPJMESA-N	300.527	5.864	30	30	DKEC	
CCCCCCCCCCCCc1ccc(CNC(=N)N)cc1	111903384	LOWVKTRPWWVPQY-UHFFFAOYSA-N	317.521	5.133	30	30	DKEC	
CCCCCCCC(C)(c1ccc(O)cc1)c1ccc(O)cc1	111861111	KBWOAGGPYKQCAO-UHFFFAOYSA-N	312.453	5.764	30	30	DKEC	
CCCCCCCC[Sn](CC)(CC)CC	220385391	NRRLNAOLZWXZRP-UHFFFAOYSA-N	319.121	5.855	30	30	DKEC	
C=C1CC[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(C)O)[C@]2(C)C1	253497694	FVJXBCXBXDSKNP-RQMSYUQLSA-N	302.502	5.336	30	30	DKEC	
N#CC1(N[C@H](Cc2ccccc2)c2ccccc2)CCCCCC1	20421337	GKQIVXKRYAFKQD-OAQYLSRUSA-N	318.464	5.177	30	30	DKEC	
CCCCCCCNc1ccc(NCCCCCCC)cc1	143871765	KLXCURAAWYXTPC-UHFFFAOYSA-N	304.522	6.451	30	30	DKEC	
CCCCCCCCCc1ccc(O)c(C(=O)c2ccccc2)c1	100301287	BHBZCWUKTDYMJM-UHFFFAOYSA-N	324.464	5.916	30	30	DKEC	
CCCCCCCCCCC[C@@H](c1ccc(C)cc1)[N+](C)(C)C	1999365	YTPPIAQYUNXREO-QFIPXVFZSA-N	318.569	6.663	30	30	DKEC	in-man
O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CCCc2ccccc21	12368724	WCARSTXMLBPBTN-NTCAYCPXSA-N	316.322	5.308	30	30	DKEC	
CCCCCCCCCCCC[C@H](C#N)c1cccc(OC)c1	100303506	XQFUAOZYESVVFL-HXUWFJFHSA-N	315.501	6.613	30	30	DKEC	
Cc1cc(Oc2c(C=NO)c3ccccc3n2C)cc(C(C)C)c1	254713949	HCOCQNSEJLERLK-UHFFFAOYSA-N	322.408	5.211	30	30	DKEC	
C=C(C)C(=O)OCCCCCCCCCCCCCC(C)C	38656942	QXGPXZCIAWJCJU-UHFFFAOYSA-N	310.522	6.443	30	30	DKEC	
CCCCCCCC[C@@H]1O[C@@H]1CCCCCCCCN(C)C	100061337	RNUXBIOHMJWNLI-VQTJNVASSA-N	311.554	5.797	30	30	DKEC	
CCCCCCCCCCCC(=O)O[C@H]1C=Cc2ccccc21	504386150	CFQAVPCSHQTUIV-FQEVSTJZSA-N	314.469	6.219	30	30	DKEC	
CCCCCCCCCCCCC#CC#CCCCCC(=O)O	100048380	SCBFOODINFRHED-UHFFFAOYSA-N	318.501	5.949	30	30	DKEC	
CCCCCCCCCCCCCCOC[C@H](C)OC(C)=O	79967075	PCRBTNZNEYJDCH-SFHVURJKSA-N	314.510	5.656	30	30	DKEC	
CCCCCCCCC[C@@H](C)CNc1ccccc1C(=O)OC	111904769	VZKYFDBPSXYVGY-QGZVFWFLSA-N	319.489	5.662	30	30	DKEC	
CCCCCCCCCCCCCCCCOC(=O)CS	111398309	WDRMFQRBFDVBPJ-UHFFFAOYSA-N	316.551	5.941	30	30	DKEC	
C=C1S/C(=N\c2ccc(C(C)(C)C)cc2)NC1(CC)CC	13463911	XRBWANLMTDEUCO-UHFFFAOYSA-N	302.487	5.381	30	30	DKEC	
CCCCCCCC[C@@H](C)CNc1ccccc1C(=O)OC	103822317	DVEFEVWZTSDZQP-MRXNPFEDSA-N	305.462	5.272	30	30	DKEC	
CCCCc1ccc(-c2cnc(-c3ccc(C#N)cc3)nc2)cc1	5832218	GQJHPVOLXNKXKB-UHFFFAOYSA-N	313.404	5.025	30	30	DKEC	
CCCCCCCC[C@@H](C)/C=N/c1ccccc1C(=O)OC	103822307	ONNNEAIFEQHXNT-MURKYSCBSA-N	303.446	5.562	30	30	DKEC	
CCCCCCCCCCCc1ccccc1S(=O)(=O)O	111489453	XNESFGKFSZHIKF-UHFFFAOYSA-N	312.475	5.007	30	30	DKEC	
CCCCCCCCCCCC(=O)OCCCCCCCC	100302668	BBZAGOMQOSEWBH-UHFFFAOYSA-N	312.538	6.811	30	30	DKEC	
CCCCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]	100054453	CLUAHXANKUFFPC-UHFFFAOYSA-N	321.417	5.421	30	30	DKEC	
O=[N+]([O-])c1ccc2c3c4c(cccc4c4ccccc4c13)[C@H]1O[C@@H]21	6117925	YXCUTAHELJGPFG-UXHICEINSA-N	313.312	5.180	30	30	DKEC	
CCCCCCCC/C=C\C(=O)CCCCCCCCCC	111902491	KIIMLDAHZVVLHQ-ZPHPHTNESA-N	308.550	7.393	30	30	DKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NCCN	103831189	NEAVWSTWAPWAPP-KTKRTIGZSA-N	324.553	5.099	30	30	DKEC	
C=C/C(C)=C\C[C@H]1C(=C)CC[C@H]2[C@@](C)(C(=O)O)CCC[C@]12C	138047093	YGBZFOQXPOGACY-GEQVISEXSA-N	302.458	5.372	30	30	DKEC	
C=CC(=O)OC[C@H](C)CCCCCCCCCCCCCCC	111900182	AUXKWRBBFHSBHH-HXUWFJFHSA-N	324.549	6.833	30	30	DKEC	
CS/C(=N/c1cccnc1)SCc1ccccc1Cl	3608060	DCBYRNWJPOOCQW-VKAVYKQESA-N	308.859	5.019	30	30	DKEC	
CCCCCCCCCCCCCC/C=C/OP(=O)(O)O	59189870	BDRBWWXJFWOLSI-FOCLMDBBSA-N	320.410	5.701	30	30	DKEC	
Cc1cccc(/N=N/C(=N\Nc2ccccc2)c2ccccc2)c1	100023072	AKGPEOKUZSGMFZ-JVVTXYFXSA-N	314.392	5.553	30	30	DKEC	
CCCCCCCC[P@@](=O)(O)OC[C@@H](CC)CCCC	111901554	KYYFFXSFMAVEDS-INIZCTEOSA-N	306.427	5.765	30	30	DKEC	
CCCCCCCC[C@H]1O[C@@H]1CCCCCCCCN(C)C	100061334	RNUXBIOHMJWNLI-WOJBJXKFSA-N	311.554	5.797	30	30	DKEC	
CCCCCC1CCC(c2ccc(N=CC(C#N)C#N)cc2)CC1	2265278766	AXYQGVDZXIOFFF-UHFFFAOYSA-N	321.468	5.906	30	30	DKEC	
O=C1C(=Cc2cccs2)[C@@H](c2ccccc2)c2cccc(F)c21	2265276161	CRPNBNMNMPHDMA-SFHVURJKSA-N	320.388	5.299	30	30	DKEC	
O=C1/C(=C/c2c(F)cccc2Cl)CCCc2ccccc21	12368727	VXDMXCAUDBILGD-ACCUITESSA-N	300.760	5.082	30	30	DKEC	
C/C(=N/N=C(/C)c1ccc(-c2ccccc2)cc1)c1ccccc1	5287607	WYZCRZBXPRVTGJ-BOYKQRMESA-N	312.416	5.587	30	30	DKEC	
CCCCCCCCCCCCCC/C=C\CCCC(=O)OC	100108874	DCELZGFMHKOOJH-MSUUIHNZSA-N	324.549	6.977	30	30	DKEC	
CC/C(C)=N/C1CCC(CC2CCC(/N=C(\C)CC)CC2)CC1	141993031	VKGOBCPEJSQYAF-LKNRODPVSA-N	318.549	6.236	30	30	DKEC	
CCCCCCCCCCCCCCCC(=O)OCCS	100306042	JNHUZSVMIPOGQO-UHFFFAOYSA-N	316.551	5.941	30	30	DKEC	
CCCCCCCC[C@H](CCCCCC)COS(=O)(=O)O	100050183	HHZJDUIWODCURL-INIZCTEOSA-N	322.511	5.143	30	30	DKEC	
CCCCCCCCCCCC/C=C/C=C/OP(=O)(O)O	103844557	DIIBOSLQYNJPMB-ZBMVRHCNSA-N	318.394	5.477	30	30	DKEC	
C(=N\[C@@H](/N=C/c1cccs1)c1cccs1)\c1cccs1	263584067	JFBOACJJWSHXAS-JCTGUFFASA-N	316.476	5.108	30	30	DKEC	
CCCCCCCC[C@@H]1O[C@H]1CCCCCCCCN(C)C	100061328	RNUXBIOHMJWNLI-PMACEKPBSA-N	311.554	5.797	30	30	DKEC	
CCCCCCCCCCCC/C=C/C=C/C=C/C=C/C(=O)O	100513169	FKUZSZSHDNEWMR-OOHUXFJYSA-N	318.501	6.607	30	30	DKEC	
CC(=O)Nc1ccc(C)c(/N=C/c2ccc(Cl)c(Cl)c2)c1	67012	LMVJYSAVKFKKQS-DJKKODMXSA-N	321.207	5.011	30	30	DKEC	
CCCC[P+](CCCC)(CCCC)Cc1csc(C)n1	22067209	YDWYNGOYDUVRIF-UHFFFAOYSA-N	314.499	6.369	30	30	DKEC	in-vitro
O=[N+]([O-])c1ccc2c3c4c(cccc4c4ccccc4c13)[C@@H]1O[C@H]21	6117924	YXCUTAHELJGPFG-VQTJNVASSA-N	313.312	5.180	30	30	DKEC	
Cc1cc(C)c(C#N)c(SCc2c(C)c(C)c(C)c(C)c2C)n1	75004	IUZUTVTWROJTBO-UHFFFAOYSA-N	324.493	5.405	30	30	DKEC	
Cc1nc(-c2ccccc2)sc1C(=O)C=Cc1ccccc1	2265269889	CARWTLHYUZGUDZ-UHFFFAOYSA-N	305.402	5.015	30	30	DKEC	
CCCCCCCCCCO[C@H](O)CCCCCCCCC	100312190	AHTIKRKNSPTMBE-FQEVSTJZSA-N	314.554	6.603	30	30	DKEC	
FC(F)(F)c1ccc(/C=N/c2cc(Cl)cc(Cl)c2)cc1	110817	QUGNBAJYAOSMCW-DNTJNYDQSA-N	318.125	5.763	30	30	DKEC	
C=C1S/C(=N\c2cccc(Cl)c2C)NC12CCCCC2	2160824	HRHAYYSSMQFLGY-UHFFFAOYSA-N	306.862	5.189	30	30	DKEC	
CCCC[P+](CCCC)(CCCC)N(C)c1ccccc1	4352557	QLRYBIPDEHMXHT-UHFFFAOYSA-N	308.470	6.456	30	30	DKEC	
CCCCCCCCCCCCCCC[C@@H](O)OC(C)=O	142041653	ZTLXUTUDIPERBY-SFHVURJKSA-N	300.483	5.349	30	30	DKEC	
CCCCCCCCCCCCCCCCN(C)C[C@H](C)O	111897392	MHDNDXQXNNAQTO-FQEVSTJZSA-N	313.570	5.780	30	30	DKEC	
CCCCCCCCCC[C@H](CCCCCCCC)C(=O)O	100301582	KUIYXYIWGVFQPD-IBGZPJMESA-N	312.538	6.969	30	30	DKEC	
C=CCCCCCCCCC(=O)CCCCCCCC(=O)O	4322032	FSOHSPTYZZDSRQ-UHFFFAOYSA-N	310.478	5.678	30	30	DKEC	
N#C[C@H](Nc1ccc(Cl)cc1)c1c(Cl)cccc1Cl	33606516	RFPSOEJSBXVYIL-ZDUSSCGKSA-N	311.599	5.324	30	30	DKEC	
CCCCCCCCCCCCCCO[C@H](C)COC(C)=O	199874721	TTZCGGGFSCWEQW-GOSISDBHSA-N	314.510	5.656	30	30	DKEC	
CCCCCCCCO[P@](=O)(OC)OC=C(Cl)Cl	1846716	HTBIRVYBBVMZPP-SFHVURJKSA-N	319.165	5.411	30	30	DKEC	in-man
CC[C@H](C)Sc1scc(-c2ccc(Cl)cc2)c1C#N	4349027	CMKBSXSZKXUHBC-JTQLQIEISA-N	307.871	5.831	30	30	DKEC	
C=CC(=O)OC[C@H](C)CCCCCCCCCCCCCC	111900177	TZKZJBWLAVPBPR-LJQANCHMSA-N	310.522	6.443	30	30	DKEC	
Cc1ccc(/C=N/n2c(-c3ccccc3)csc2=S)cc1	3604403	SRANDCPSMJNFCK-WOJGMQOQSA-N	310.447	5.137	30	30	DKEC	in-man
CCC/N=C1\Nc2ccccc2CC[C@H]1c1ccc(Cl)cc1	3628447	JOSNDTISJFTPBH-KRWDZBQOSA-N	312.844	5.290	30	30	DKEC	
C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2CC[C@@H]1C3	5750883	NIKHGUQULKYIGE-FDGFBPQASA-N	302.458	5.040	30	30	DKEC	
CCCCCCCCCCCCCCOc1ccc(C=O)cc1	115634159	UXSPOSIYWFYJOS-UHFFFAOYSA-N	318.501	6.579	30	30	DKEC	
O=C(C=Cc1ccc(Cl)cc1)Sc1ccc(Cl)cc1	2265279611	GEGREPKCSGJLLC-UHFFFAOYSA-N	309.217	5.326	30	30	DKEC	
CCCCCCCCN1CCCCCCCCCCCC1=O	79276947	LLISZOYXOKUHLI-UHFFFAOYSA-N	309.538	6.090	30	30	DKEC	
Cc1cc(N=CC=Cc2ccccc2)ccc1Br	2265279647	MLVYJUXWDQQBIE-UHFFFAOYSA-N	300.199	5.173	30	30	DKEC	
C=C1S/C(=N\c2cc(Cl)c(Cl)cc2Cl)NC1(C)C	13464850	BPVFUOXYNAWWNU-UHFFFAOYSA-N	321.660	5.263	30	30	DKEC	
Cc1ccc(/N=N/C(=N\Nc2ccccc2)c2ccccc2)cc1	5380393	TYLDKKLAWINVKP-JVVTXYFXSA-N	314.392	5.553	30	30	DKEC	in-vitro
CCCCCCCCCC[C@@H](CCCCCCCC)C(=O)O	100301579	KUIYXYIWGVFQPD-LJQANCHMSA-N	312.538	6.969	30	30	DKEC	
CCCCCCCCCCSCCCCCCCCC	79566599	UWHYFRCJGNMMSJ-UHFFFAOYSA-N	300.596	7.611	30	30	DKEC	
C=NOc1ccc(C)cc1CCCCCCCCCCCC	138899737	CPWGEKBEVDRHGG-UHFFFAOYSA-N	303.490	6.453	30	30	DKEC	
C(=N\[C@H](/N=C/c1cccs1)c1cccs1)\c1cccs1	263584068	JFBOACJJWSHXAS-UVAHLPAUSA-N	316.476	5.108	30	30	DKEC	
Cc1c(C#N)c(SCc2ccc(Cl)cc2)nc2ccccc12	127921	XXSPPEFNHXXNTH-UHFFFAOYSA-N	324.836	5.361	30	30	DKEC	
C=C(C)C#C[C@](C)(O)[C@@H](C)CSCCCCCCCCCC	95786152	HBTWZHREWLKKRH-PMACEKPBSA-N	324.574	5.827	30	30	DKEC	
CC1(C)CC(=O)C=C(C=CNc2cc(Cl)cc(Cl)c2)C1	2265270062	IQGCVLZGDLWSQQ-UHFFFAOYSA-N	310.224	5.235	30	30	DKEC	
CCCCCCCCCCCCCCCC(=O)NCC(C)C	43706086	SLQYFROSAANERA-UHFFFAOYSA-N	311.554	6.240	30	30	DKEC	
CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1	8214735	VVZBFOKBSDGVGZ-UHFFFAOYSA-N	318.569	6.574	30	30	DKEC	in-man
CCCCCCCC[C@H]1O[C@H]1CCCCCCCCN(C)C	100061324	RNUXBIOHMJWNLI-UXHICEINSA-N	311.554	5.797	30	30	DKEC	
CCCCCCCCCC[C@@H](O)C[N+](C)(C)Cc1ccccc1	60034397	SWBZKCQBZWYHTK-OAQYLSRUSA-N	320.541	5.155	30	30	DKEC	
CCc1ccc(C=NCc2c(Cl)cccc2-n2cccc2)cc1	2265279765	NMWYLUUUBRITFB-UHFFFAOYSA-N	322.839	5.312	30	30	DKEC	
CCCC/C=C/[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	95698068	DBIHZZJBLFPWSQ-WEWAHIQMSA-N	302.180	5.201	30	30	DKEC	
N#Cc1cc(-c2ccccc2)oc1N=Cc1ccccc1Cl	254521753	NEEHYFPBNQXIMQ-UHFFFAOYSA-N	306.752	5.222	30	30	DKEC	
CC(=NNc1cccc2cccnc12)c1cccc2ccccc12	254521555	KMNCEWOELWISRT-UHFFFAOYSA-N	311.388	5.224	30	30	DKEC	
CCCCCCCCCCCCCCCCN(C)[C@@H](C)CO	111897373	GMIJAQKASIFZNY-FQEVSTJZSA-N	313.570	5.780	30	30	DKEC	
CCCCCCCCCCCCCC[C@H](O)C[N+](C)(C)C	111893399	OCJOIFHALFZTMB-IBGZPJMESA-N	300.551	5.145	30	30	DKEC	
CCCCCCCCCC(=O)[C@@H](O)CCCCCCCCC	100083480	GQTOXQBZLGGQPF-IBGZPJMESA-N	312.538	6.198	30	30	DKEC	
CCCCCCCCCCCc1nc(C(=S)S)c(C)[nH]1	111895436	PAEDOSGPFZUHAK-UHFFFAOYSA-N	312.548	5.397	30	30	DKEC	
CCCCCCCC[S@](=O)(=S)O[C@H](C)CCCCCC	223691236	QVNMUKSYUVMZNO-OXQOHEQNSA-N	322.580	5.384	30	30	DKEC	
CCCCCCCCCCCCc1ccc2ccccc2c1O	103823833	URVHSUKDZZAPTI-UHFFFAOYSA-N	312.497	7.009	30	30	DKEC	
CCCCCCCCCC[N+](C)(C)CCCCCCC(C)C	60192878	KVFJJYLZPBXHHK-UHFFFAOYSA-N	312.606	6.810	30	30	DKEC	
CCCCCCCC/C=C/CCCCCCCC(=O)NCCN	103831196	NEAVWSTWAPWAPP-MDZDMXLPSA-N	324.553	5.099	30	30	DKEC	
C=C(C)[C@H]1CCC(C)=C[C@@H]1c1c(O)cc(O)cc1CCCCC	13816352	YWEZXUNAYVCODW-MOPGFXCFSA-N	314.469	5.847	30	30	DKEC	biogenic
CCc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2Cl)cc1	16161458	BEIGEJAIBJTLFJ-MDZDMXLPSA-N	320.219	5.364	30	30	DKEC	
C=C(C)C#C[C@](C)(O)[C@H](C)CSCCCCCCCCCC	95786150	HBTWZHREWLKKRH-UXHICEINSA-N	324.574	5.827	30	30	DKEC	
C=CC(=O)OCCCCCCCC/C=C\CCCCCCCC	111394226	ASAPXSLRMDUMFX-QXMHVHEDSA-N	322.533	6.753	30	30	DKEC	
CCCCCCCC[P@@](=O)(O)OC[C@H](CC)CCCC	111901556	KYYFFXSFMAVEDS-MRXNPFEDSA-N	306.427	5.765	30	30	DKEC	
CCCCCCCCc1cccc(O)c1CCCCCCCC	111425931	IXKVYSRDIVLASR-UHFFFAOYSA-N	318.545	7.198	30	30	DKEC	
CC(C)(C)/C(=N\OC(=O)c1ccc(Cl)cc1)c1cccs1	12369095	FQOYZSDXLGYFJZ-JXAWBTAJSA-N	321.829	5.009	30	30	DKEC	
CCCCCCCCCCCC(=O)Nc1c(C)cccc1C	95722922	NTZNTYHXCMZABK-UHFFFAOYSA-N	303.490	6.163	30	30	DKEC	
CCCCCCCCCCCCCCC[C@H](O)OC(C)=O	142041858	ZTLXUTUDIPERBY-GOSISDBHSA-N	300.483	5.349	30	30	DKEC	
CC(C)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O	130737	CVOXGAHYJDBPPX-DJKKODMXSA-N	308.208	5.573	30	30	DKEC	
CCCCCCCCCCCCCCOC[C@@H](C)OC(C)=O	79967073	PCRBTNZNEYJDCH-GOSISDBHSA-N	314.510	5.656	30	30	DKEC	
C(=N/c1sc2ccccc2c1-c1ccccc1)\c1ccccc1	38825228	SCNLIJKRECMUPE-PXLXIMEGSA-N	313.425	6.319	30	30	DKEC	
C=C(C)C(=O)OC[C@H](C)CCCCCCCCCCCCC	111904103	FZCUCMPAOQMGQG-LJQANCHMSA-N	310.522	6.443	30	30	DKEC	
CCCCCCCCC#CCCCCCCCCCCCCC	135861075	LFCOTQSSVSUPCL-UHFFFAOYSA-N	320.605	8.442	30	30	DKEC	
CCCCCCCCCCCCCCCCCCCC[C@H]1CO1	100308180	MDJCCLDIFSDFTH-QFIPXVFZSA-N	324.593	7.817	30	30	DKEC	
CC(C)(C)c1ccc(-c2nc(-c3ccc(C#N)cc3)cs2)cc1	4390721	VFSHSJZEPNEJAA-UHFFFAOYSA-N	318.445	5.646	30	30	DKEC	
CCCCCCCCCCCCCCCC1=NCCN1CCO	100306271	YHBKGPLIVWDELL-UHFFFAOYSA-N	324.553	5.174	30	30	DKEC	
CCCCC[C@@H]1O[C@@H]1C/C=C\CCCCCCCC(=O)OC	31356819	JTSVQVYMBXVLFI-IPASSIEDSA-N	310.478	5.184	30	30	DKEC	
CCCCCCCCCCCC(=O)Nc1ccc(OC)cc1	95722927	BUMXNOQZJIVEME-UHFFFAOYSA-N	305.462	5.555	30	30	DKEC	
CCCC/C=C/[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F	2530880	DBIHZZJBLFPWSQ-XPPMVYLVSA-N	302.180	5.201	30	30	DKEC	
CCCCCCCCCCC[C@H](c1ccc(C)cc1)[N+](C)(C)C	1999366	YTPPIAQYUNXREO-JOCHJYFZSA-N	318.569	6.663	30	30	DKEC	in-man
CCCCCCCCCCCCCCCCN(C)C[C@@H](C)O	111897388	MHDNDXQXNNAQTO-HXUWFJFHSA-N	313.570	5.780	30	30	DKEC	
CC(=O)C(=CNc1cc(Cl)cc(Cl)c1)c1ccccc1	2265271955	OYVZFVYJXNEKPN-UHFFFAOYSA-N	306.192	5.035	30	30	DKEC	
C/C(=N\OC(=O)Nc1ccccc1)c1sc2ccccc2c1C	172316	GHYSSHUTYYSGAR-DEDYPNTBSA-N	324.405	5.182	30	30	DKEC	
CCCCCCCCCCCCCCCCOC(=O)OCC	111869555	VOLKWMGYUIZMAD-UHFFFAOYSA-N	314.510	6.641	30	30	DKEC	
CCCCCCCCCCCC/C=C/C=C/OS(=O)(=O)O	111882543	GJURSNKOETUUQO-ZBMVRHCNSA-N	318.479	5.187	30	30	DKEC	
CCCCCCCCCCCC(=O)CC[N+](CC)(CC)CC	100069319	WXBMVVKQDJTFOE-UHFFFAOYSA-N	312.562	5.743	30	30	DKEC	
C=CCN1Cc2cc(Cl)ccc2-c2ccc(Cl)cc2C1	1999705	KMAVLDDABBYQQM-UHFFFAOYSA-N	304.220	5.162	30	30	DKEC	
CCCCCCCCCCCCCC/C=C\CCCC(=O)O	85663731	FPAQLJHSZVFKES-NXVVXOECSA-N	310.522	6.889	30	30	DKEC	
CCCCCCCCCCOC(=O)C(Cl)(Cl)Cl	111347509	JVOWHDCGJSEUMO-UHFFFAOYSA-N	303.657	5.041	30	30	DKEC	
CCCCCCCC[S@@](=O)(=S)O[C@@H](C)CCCCCC	223691060	QVNMUKSYUVMZNO-JXFKEZNVSA-N	322.580	5.384	30	30	DKEC	
CCCCCCC[C@H]1CC/C(=C\c2ccc(SC)cc2)C1=O	95707602	XHUOHCWQWJSYPL-XMGGNUPJSA-N	316.510	6.132	30	30	DKEC	
CC(C)c1ccc(/N=C/c2ccccc2O)c(Br)c1	145512	NVDPWTJYBMQAEK-VCHYOVAHSA-N	318.214	5.029	30	30	DKEC	
CCCCCCCCCCCCCCCCC(=O)C(=O)OC	81954176	URZVPVBICGXGEG-UHFFFAOYSA-N	312.494	5.600	30	30	DKEC	
CCCCCCCCCCCC(=O)NCCCCCCCC	103840989	NBEJBMSIQHPHDT-UHFFFAOYSA-N	311.554	6.384	30	30	DKEC	
Cc1nc(-c2ccccc2)sc1C(=O)C=Cc1cccs1	2265269944	WLMGZTKXNRAXNJ-UHFFFAOYSA-N	311.431	5.076	30	30	DKEC	
CCCCCCCC[S@@](=O)(=S)O[C@H](C)CCCCCC	223691177	QVNMUKSYUVMZNO-UZLBHIALSA-N	322.580	5.384	30	30	DKEC	
Cc1ccc(N=CN(C)Sc2ccc(Cl)cc2)c(C)c1	606523370	MZTDHAJDLGWQMR-UHFFFAOYSA-N	304.846	5.256	30	30	DKEC	
CC(C)c1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1N	33607727	KRPCKIYOWMLSKB-HNNXBMFYSA-N	319.235	5.354	30	30	DKEC	
CCCCCCCCCCCCCOCCC[N+](C)(C)C	111408592	GOGZAKXUQBNLNY-UHFFFAOYSA-N	300.551	5.410	30	30	DKEC	
CCCCCCCCCCCCCCCC[C@@H](O)CCCO	100065189	RAZKJGDSGFGVPZ-HXUWFJFHSA-N	314.554	5.991	30	30	DKEC	
CC(C)c1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1N	33607729	KRPCKIYOWMLSKB-OAHLLOKOSA-N	319.235	5.354	30	30	DKEC	
CCCCCCCCCCCC(=O)OC[C@@H](CC)CCCC	103851502	LWLRMRFJCCMNML-IBGZPJMESA-N	312.538	6.667	30	30	DKEC	
CCCCCCCCCCCCCCC/C=C/C1=NCCN1	111870091	WTWXRUVQOJGXHP-WUKNDPDISA-N	306.538	6.026	30	30	DKEC	
CON=C(C=Cc1ccc(Cl)cc1Cl)c1ccccc1	2265276206	TUZWHLFMRXJJNN-UHFFFAOYSA-N	306.192	5.057	30	30	DKEC	
CCCCCCCCCCCCCCCC[C@H](O)CCCO	100065188	RAZKJGDSGFGVPZ-FQEVSTJZSA-N	314.554	5.991	30	30	DKEC	
CC1=C2CCC[C@@H]2CC/C1=N\Nc1nc(-c2ccccc2)cs1	80047	LNHZDARYSGKXNW-LQFHHUIYSA-N	323.465	5.488	30	30	DKEC	
N#C[C@@H](Nc1ccc(Cl)cc1)c1c(Cl)cccc1Cl	33606518	RFPSOEJSBXVYIL-CYBMUJFWSA-N	311.599	5.324	30	30	DKEC	
CCCCCCCCCCCCCCCCC(=O)OC(C)C	111873490	JYARKAZTNPOGRN-UHFFFAOYSA-N	312.538	6.809	30	30	DKEC	
FC(F)(F)c1ccc(C=Nc2cccc3cnccc23)cc1	254822540	JRZBLCVGOUXIDV-UHFFFAOYSA-N	300.283	5.004	30	30	DKEC	
CC1(C)CCC(C)(C)c2cc(-c3csc(CC#N)n3)ccc21	27257	BAJBXBAQQMKCAY-UHFFFAOYSA-N	310.466	5.225	30	30	DKEC	
CCCCCCCCCCC/C=C\CCCCCCC(=O)OC	103841360	APPTUCQDUQQSJY-YPKPFQOOSA-N	324.549	6.977	30	30	DKEC	
Clc1ccc(CON=C2CCCc3c2[nH]c2ccccc32)cc1	2265276361	CHGRERHFIYNPBN-UHFFFAOYSA-N	324.811	5.079	30	30	DKEC	
CCCCCCCCC[C@@H](O)CCCCCCCC(=O)O	49784376	RKHXDCVAPIMDMG-QGZVFWFLSA-N	300.483	5.303	30	30	DKEC	
CCCCCCCCCCCCc1ccc(OC[C@@H]2CO2)cc1	78685635	MSWONMWDQHSVIY-OAQYLSRUSA-N	318.501	5.928	30	30	DKEC	
CCCCCCCCCCC/C=N/c1ccccc1C(=O)OC	100303026	SQTIJQJOTPMGND-HEHNFIMWSA-N	317.473	6.096	30	30	DKEC	
C=C1S/C(=N/c2c(C)cccc2Cl)NC12CCCCC2	4299675	HOYTZUQRZHPZBW-UHFFFAOYSA-N	306.862	5.189	30	30	DKEC	
CCCCCCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1	263584681	YZIKHUQFVVONNB-WGSAOQKQSA-N	302.502	6.720	30	30	DKEC	
COc1ccc2c(c1)CC/C(=C\c1ccc(C(C)(C)C)cc1)C2=O	1046394	HFQGRFBRHPTRLZ-GHRIWEEISA-N	320.432	5.205	30	30	DKEC	
CCCCCCCCCCCCCCCOC(=O)CCS	100310350	WZVOSGCKRGEQOD-UHFFFAOYSA-N	316.551	5.941	30	30	DKEC	
C=C1C[C@@]23CC[C@@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3	17129055	NIKHGUQULKYIGE-SLBIIXIFSA-N	302.458	5.040	30	30	DKEC	
CCCCC#CCCCCCCCCCCC#CCCCC	90424769	IRIOKCANDFQDEC-UHFFFAOYSA-N	302.546	7.275	30	30	DKEC	
CC(C)(C)c1ccc(/N=C/c2ccc(Cl)c(Cl)c2)cc1	4377444	ZUNZCTWDXBWLEG-RGVLZGJSSA-N	306.236	6.042	30	30	DKEC	
N#CCCN1CCCc2cc(/N=N/c3ccc(Cl)cc3)ccc21	4344361	YSPLCDYZGRNCNY-QURGRASLSA-N	324.815	5.422	30	30	DKEC	
C=C(C)C#C[C@@](C)(O)[C@H](C)CSCCCCCCCCCC	95786144	HBTWZHREWLKKRH-WOJBJXKFSA-N	324.574	5.827	30	30	DKEC	
CCCCCCCCCCC/C=C\CCCCCC(=O)OC	100104771	WGBWLCDJBKYJRR-YPKPFQOOSA-N	310.522	6.587	30	30	DKEC	
C=C(C)C#C[C@@](C)(O)[C@@H](C)CSCCCCCCCCCC	95786147	HBTWZHREWLKKRH-VQTJNVASSA-N	324.574	5.827	30	30	DKEC	
Cc1c(C#N)c(Sc2ccccc2Cl)nc2ccccc12	127888	XAYUERGUQUQSMX-UHFFFAOYSA-N	310.809	5.220	30	30	DKEC	
CCCCCCC[C@@H]1CC/C(=C/c2cccc([N+](=O)[O-])c2)C1=O	2143017	ZRIKPMJDLRUGKA-UDLNKVAWSA-N	315.413	5.318	30	30	DKEC	
CCCCCCCCP(C1CCCCC1)C1CCCCC1	111896741	XEYYARMGRQZDGJ-UHFFFAOYSA-N	310.506	7.494	30	30	DKEC	
CCC/N=C1\Nc2ccccc2CC[C@@H]1c1ccc(Cl)cc1	3628449	JOSNDTISJFTPBH-QGZVFWFLSA-N	312.844	5.290	30	30	DKEC	
N#Cc1c(-c2cccs2)oc(-n2cccc2)c1-c1cccs1	140997	ZTASAJFNUINKNP-UHFFFAOYSA-N	322.414	5.399	30	30	DKEC	
CCCCN1CCCc2cc(/N=N/c3ccc(C#N)cc3)ccc21	4344364	FXUDXVJOSVOWBD-GHVJWSGMSA-N	318.424	5.526	30	30	DKEC	
COC(=O)c1ccccc1/N=C/[C@H](C)Cc1ccc(C(C)C)cc1	100392249	GPMKWOCILXNQON-CAUNFOBBSA-N	323.436	5.178	30	30	DKEC	
C=CNC(=O)CCCCCCCCCCCCCCCCC	103830956	DPDUMCDONQYFCT-UHFFFAOYSA-N	309.538	6.508	30	30	DKEC	
CCN(/C(=N/c1ccc(Cl)cc1)SC)c1ccccc1	4347976	WUTKJTGDXVXIEF-VLGSPTGOSA-N	304.846	5.217	30	30	DKEC	
Cc1ccc(C(=O)Oc2ccc(C=Nc3cccs3)cc2)cc1	254821579	WIDLHTQWNGNLRN-UHFFFAOYSA-N	321.401	5.026	30	30	DKEC	
O=C(C=CNc1ccc(N=Nc2ccccc2)cc1)C(F)(F)F	2265270087	PWSSUNFQLORDDQ-UHFFFAOYSA-N	319.286	5.159	30	30	DKEC	
CC1=C2CCC[C@H]2CC/C1=N\Nc1nc(-c2ccccc2)cs1	80042	LNHZDARYSGKXNW-HGNXGAGXSA-N	323.465	5.488	30	30	DKEC	
CCCCCCC[C@@H]1CCC/C1=N\OC(=O)c1cccs1	95742952	VYYBCAHILYIJAJ-GBUWSYLDSA-N	307.459	5.422	30	30	DKEC	
C=C1CC[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(C)O)[C@@]2(C)C1	253497697	FVJXBCXBXDSKNP-YJUFFEMBSA-N	302.502	5.336	30	30	DKEC	
CCCCCCCC[C@H](C)CNc1ccccc1C(=O)OC	103822322	DVEFEVWZTSDZQP-INIZCTEOSA-N	305.462	5.272	30	30	DKEC	
CCCCCCCCC#CC#CCCCCCCCCC(=O)O	113868410	NBZNZQNWYUMMBZ-UHFFFAOYSA-N	318.501	5.949	30	30	DKEC	
Cc1[nH]c(=S)c(C#N)c(C)c1Cc1ccc(Cl)cc1Cl	15923407	REZGJSVTYVDQFX-UHFFFAOYSA-N	323.248	5.130	30	30	DKEC	
CCCCCCC[Sn](CC)(CC)CC	196205372	IZIGRTXNQHWDIM-UHFFFAOYSA-N	305.094	5.465	30	30	DKEC	
Cc1ccc(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)cc1C	72613	FERKIZIAWOGEJR-UDWIEESQSA-N	320.348	5.222	30	30	DKEC	
C/C(CC(C)C)=N\CCCC[C@@H](C)C(C)(C)/N=C(\C)CC(C)C	103823636	WVVOGNJVSKXHPN-SXKQIGPESA-N	322.581	6.585	30	30	DKEC	
O=C1/C(=C/c2ccc(Cl)cc2Cl)CCCc2ccccc21	12368730	NLWKPGKQYNPZAG-GXDHUFHOSA-N	317.215	5.596	30	30	DKEC	
Cc1ccc(SCCC(=NO)c2ccc(Cl)cc2)cc1	725274119	TUJXELMVDDHPHD-UHFFFAOYSA-N	305.830	5.009	30	30	DKEC	
O=C1/C(=C\c2cccs2)[C@@H](c2ccccc2)Oc2ccccc21	13467939	SOZDMJDHJAWHMK-XMJIKXADSA-N	318.397	5.148	30	30	DKEC	
CCCCCCCCCCCCCCCCCCN(C)C=O	59499019	VMXQHPFFIXXWRN-UHFFFAOYSA-N	311.554	6.336	30	30	DKEC	
CC(C)(C)c1ccc(/C=C2\CCCc3ccccc3C2=O)cc1	4389035	JSNVHKWGZBKZHS-OBGWFSINSA-N	304.433	5.587	30	30	DKEC	
Cc1ccc(SC(=O)/C=C/c2sc3ccccc3c2C)cc1	2151718	KLJHZGNNUWKWBT-VAWYXSNFSA-N	324.470	5.850	30	30	DKEC	
C=CC(=O)OC[C@@H](C)CCCCCCCCCCCCCCC	111900184	AUXKWRBBFHSBHH-FQEVSTJZSA-N	324.549	6.833	30	30	DKEC	
CCCCCCCCCCCCCCCC(=O)OCCOC	100052963	XSZLSYXBQSOQJE-UHFFFAOYSA-N	314.510	5.657	30	30	DKEC	
CCOc1ccc(C=CC(=O)Sc2ccc(Cl)cc2)cc1	2265279682	SLPQOTDLSRIWMG-UHFFFAOYSA-N	318.825	5.071	30	30	DKEC	
CSC(=CC(=O)c1sc2scc(C)c2c1C)SC	126025	VIFRAQAYRDAJCR-UHFFFAOYSA-N	314.522	5.330	30	30	DKEC	
CCCCCCCCP(=O)(OCCCC)OCCCC	95704958	AKYZQUHZKDCACI-UHFFFAOYSA-N	306.427	6.173	30	30	DKEC	
CCCCCCC[C@H]1CCC/C1=N\OC(=O)c1cccs1	95742954	VYYBCAHILYIJAJ-ZWPWWNDZSA-N	307.459	5.422	30	30	DKEC	
CCCCCCCCCCCCSc1nnc(N)s1	3119461	NJCOPQYTKLRCAR-UHFFFAOYSA-N	301.525	5.133	30	30	DKEC	
c1ccc(N=N/C(=N\Nc2ccccc2)c2ccccc2)cc1	606503624	BEIHVSJTPTXQGB-QUHCWSQZSA-N	300.365	5.244	30	30	DKEC	
CCCCC/C=C\C=C1\C(=O)C=C[C@@H]1C/C=C\CCCC(=O)O	4655372	VHRUMKCAEVRUBK-WKELIDJCSA-N	316.441	5.006	30	30	DKEC	in-vitro
O=C1/C(=C\c2cccs2)[C@H](c2ccccc2)Oc2ccccc21	84858	SOZDMJDHJAWHMK-NXNYUAIASA-N	318.397	5.148	30	30	DKEC	
CCCCCCCCCCO[C@@H](O)CCCCCCCCC	100312192	AHTIKRKNSPTMBE-HXUWFJFHSA-N	314.554	6.603	30	30	DKEC	
CCCCCCCCO[PH](=O)OCCCCCCCC	59940716	CYXGBTZYTXLVDN-UHFFFAOYSA-N	306.427	6.130	30	30	DKEC	
CCCCCCCCCCCCCCCC1=NCCN1CCN	100108133	GYUKZDZTBTXSHL-UHFFFAOYSA-N	323.569	5.141	30	30	DKEC	
CCCCCCCCCCCC[C@@H](c1ccccc1)[S+](C)C	138122316	CXAARFNCFQTZEQ-NRFANRHFSA-N	321.594	6.917	30	30	DKEC	
N#CC1(N[C@@H](Cc2ccccc2)c2ccccc2)CCCCCC1	20421336	GKQIVXKRYAFKQD-NRFANRHFSA-N	318.464	5.177	30	30	DKEC	
CCCCCCCC[S@](=O)(=S)O[C@@H](C)CCCCCC	223691121	QVNMUKSYUVMZNO-OXJNMPFZSA-N	322.580	5.384	30	30	DKEC	
c1ccc(/N=C2\S/C(=N\C3CCCCC3)C3=C2CCCC3)cc1	4334424	HGLGOPBWVAFTHU-WRBBJXAJSA-N	324.493	6.065	30	30	DKEC	
CCCCCCCCN(CCCCCCCC)C(=S)S	100312858	MGJYZNJAQSLHOL-UHFFFAOYSA-N	317.608	6.224	30	30	DKEC	
C=C(C)C(=O)OC[C@@H](C)CCCCCCCCCCCCC	111904105	FZCUCMPAOQMGQG-IBGZPJMESA-N	310.522	6.443	30	30	DKEC	
CCCCCCCCOc1ccc(C(C)(C)CC(C)(C)C)cc1	82017617	IBVPNYNWBMKPFS-UHFFFAOYSA-N	318.545	7.140	30	30	DKEC	
CCCCCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1	2522866	CDYNAVAHDOMZAZ-CJLVFECKSA-N	306.409	5.268	30	30	DKEC	
O=C1/C(=C/c2ccc3ccccc3c2)CSc2ccccc21	3126265	SNJOBXKJBZNHTE-SFQUDFHCSA-N	302.398	5.212	30	30	DKEC	
CCCCCCCCCCCCCC[C@@H](O)COC(C)C	111488542	JHRHFFULXFLTPE-LJQANCHMSA-N	300.527	5.864	30	30	DKEC	
Cc1ccc(C=Nc2ccccc2C(=O)Nc2ccccc2)s1	254354213	QEGJLRIARJEIPG-UHFFFAOYSA-N	320.417	5.059	30	30	DKEC	
CC[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	59789331	AYGFEWYXKDFVIQ-NWSAAYAGSA-N	300.486	5.545	30	30	DKEC	in-vitro
Clc1ccc(/N=C/c2ccc(-c3cccs3)s2)cc1	108133	DAISRESGEXRIHB-LICLKQGHSA-N	303.839	5.881	30	30	DKEC	
C=C1CC[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@]4(C)O)[C@@]2(C)C1	253497696	FVJXBCXBXDSKNP-XLXGLBAESA-N	302.502	5.336	30	30	DKEC	
COC(=O)c1ccccc1/N=C/[C@@H](C)Cc1ccc(C(C)C)cc1	100392251	GPMKWOCILXNQON-SITPEIFSSA-N	323.436	5.178	30	30	DKEC	
CCCCCCCCCCCCCCCOP(=O)(O)O	100310373	HIEAVKFYHNFZNR-UHFFFAOYSA-N	308.399	5.187	30	30	DKEC	
CCCCCCCC/C=C/CCCCCCCCNCCO	111906715	ZMOMBHNITWAALH-MDZDMXLPSA-N	311.554	5.606	30	30	DKEC	
CCCCCCCCCCCCCCCCN(C)[C@H](C)CO	111897378	GMIJAQKASIFZNY-HXUWFJFHSA-N	313.570	5.780	30	30	DKEC	
Cc1ccc(C)n1-c1ccc(/C=N/c2ccc(Cl)cc2)cc1	107661	GGEQEOJWHLPTLV-FYJGNVAPSA-N	308.812	5.498	30	30	DKEC	
CCCC[N+](CCCC)(CCCC)CC(=O)c1ccccc1	90557227	OZEKHMXFLICARJ-UHFFFAOYSA-N	304.498	5.086	30	30	DKEC	
CCCCCCCCCCCC(=O)Nc1ccc(Cl)cc1	95722929	FFSPCOXNRDVQRO-UHFFFAOYSA-N	309.881	6.199	30	30	DKEC	
CSc1ccc(/C=N/Nc2ccc(Cl)cc2Cl)s1	4390109	AFADIHDXFAZPLI-VIZOYTHASA-N	317.266	5.223	30	30	DKEC	
CCCCCCCCCCCC(=O)OCCOCCCC	100040867	QJENVPXXRBETHA-UHFFFAOYSA-N	300.483	5.267	30	30	DKEC	
CCCCCCCCCCCCOC(=O)CCCCC(C)C	103832422	FPNFNZQZOKNVTP-UHFFFAOYSA-N	312.538	6.667	30	30	DKEC	
CCCCCCCOc1ccc(/C(=N\O)c2ccccc2)cc1	1884174	SLUVZRHZEDEFFK-MRCUWXFGSA-N	311.425	5.262	30	30	DKEC	
CCCCCCCC/C=C/CCCCCCCCN=C(N)N	111894430	PKVHBAHYYYHPHQ-MDZDMXLPSA-N	309.542	5.297	30	30	DKEC	
Cc1ccc(C#Cc2ccc(C#Cc3ccc(C)cc3)s2)cc1	4375899	VQUNNAKFCWRJGB-UHFFFAOYSA-N	312.437	5.165	30	30	DKEC	
CCCCCCCCCCCCc1ccc(OC[C@H]2CO2)cc1	78685636	MSWONMWDQHSVIY-NRFANRHFSA-N	318.501	5.928	30	30	DKEC	
CC(C)[Si](C#CC(F)(F)Br)(C(C)C)C(C)C	195842630	YCLZLNSHJLHBMH-UHFFFAOYSA-N	311.286	5.196	30	30	DKEC	
CC(C)c1ccccc1/N=C/c1cc(Br)ccc1O	130743	FJUSJOATGVIQLS-VCHYOVAHSA-N	318.214	5.029	30	30	DKEC	
CCCCCCCCCCCCCC(=O)OCCCCCC	43523842	JIFCVUWJQMDNTN-UHFFFAOYSA-N	312.538	6.811	30	30	DKEC	
C=C1CC[C@@H]2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@]4(C)O)[C@]2(C)C1	253497695	FVJXBCXBXDSKNP-UOZQCWKMSA-N	302.502	5.336	30	30	DKEC	
CCCCCCCC[C@H](C)/C=N/c1ccccc1C(=O)OC	103822312	ONNNEAIFEQHXNT-WLVMFVESSA-N	303.446	5.562	30	30	DKEC	
CC(C/C(C)=N/c1c(C)cccc1C)=Nc1c(C)cccc1C	2265385676	CEMJTVILRPHFPF-DJFJKYEASA-N	306.453	6.195	30	30	DKEC	
C=C1OC(=O)/C(=C\CCCCCCCCCCCCC)[C@@H]1O	49878297	FCLYKYQBTSMTJB-RZPKCTKSSA-N	308.462	5.045	30	30	DKEC	endogenous,in-man
CCCCCCCCCCCCCCO[C@@H](C)COC(C)=O	199874695	TTZCGGGFSCWEQW-SFHVURJKSA-N	314.510	5.656	30	30	DKEC	
CCCCCCCCCC(=O)[C@H](O)CCCCCCCCC	100083483	GQTOXQBZLGGQPF-LJQANCHMSA-N	312.538	6.198	30	30	DKEC	
CC(C)CSc1scc(-c2ccc(Cl)cc2)c1C#N	2143042	RNBCNYWJQUPAKJ-UHFFFAOYSA-N	307.871	5.688	30	30	DKEC	
C=C1S/C(=N\c2c(C)cc(C)cc2C)NC12CCCCC2	13657963	KFHUJGLDASPBLW-UHFFFAOYSA-N	300.471	5.152	30	30	DKEC	
CCCCCCCCCCCCCC/C=C/S(=O)(=O)O	100056938	AQAZJLHZPATQOM-FOCLMDBBSA-N	304.496	5.479	30	30	DKEC	
Cc1ccc(C(=O)/C=C/Nc2ccc(Cl)cc2Cl)cc1	15774359	MJBITRPMEGQAQH-CMDGGOBGSA-N	306.192	5.110	30	30	DKEC	
CCCCCCCCCc1ccc(C(=O)c2ccccc2)cc1	139537575	WDPGNILKPMQUSO-UHFFFAOYSA-N	308.465	6.211	30	30	DKEC	
CCCCCCCCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	111871762	NICMVXRQHWVBAP-UHFFFAOYSA-N	318.545	6.890	30	30	DKEC	
CC1=CCCC(C)(C)[C@H]1/C=C(\C)C(=O)/C=C/c1cccs1	95628206	JBPFDMURTIPODJ-AWCCABGDSA-N	300.467	5.659	30	30	DKEC	
Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1C1CC1	173564	LVEDIHUGQXELSF-DJKKODMXSA-N	306.192	5.327	30	30	DKEC	
C=CCCCCCCCCCCCCCCCCCCC=C	6921171	RBJABTJRYMHYOP-UHFFFAOYSA-N	306.578	8.380	30	30	DKEC	
CC(C)(C)/C=N/Nc1nc2c(Cl)cc(Cl)cc2s1	4382707	VSFAKBHYXSPIFU-GIDUJCDVSA-N	302.230	5.047	30	30	DKEC	
CCCCCCCCCCCCCCc1cc(Cl)ccc1O	100305580	VKSJURFRQSREMB-UHFFFAOYSA-N	324.936	7.289	30	30	DKEC	
CCCCCCCCCCCCCC(=O)OC1(C)CCCCC1	111900112	IDMRXFBHYKSOHC-UHFFFAOYSA-N	324.549	6.954	30	30	DKEC	
CSc1ccc(/C=N/c2ccc(Cl)cc2Cl)s1	109267	YSJUYOOLUXCBJO-VIZOYTHASA-N	302.251	5.527	30	30	DKEC	
CCCCCCCC/C=C\CCCCCCCC(=O)NC(C)C	43408941	FJMNGVBYKSEJNP-QXMHVHEDSA-N	323.565	6.549	30	30	DKEC	
CCCCCCCCCC/C=C/CCCCCCCC(=O)O	64622624	LQJBNNIYVWPHFW-VAWYXSNFSA-N	310.522	6.889	30	30	DKEC	in-vitro
CCCCCCCCCCCC[C@H](c1ccccc1)[S+](C)C	138122412	CXAARFNCFQTZEQ-OAQYLSRUSA-N	321.594	6.917	30	30	DKEC	
CCCCCCCCCCC[C@@H](O)CCCCCC(=O)OC	100131948	IJBGOEKNFPZAGP-GOSISDBHSA-N	314.510	5.392	30	30	DKEC	
CCCCCCCN[C@H]1CCC[C@@H]1CCCCCCC(=O)O	8860463	RZZNGDIYQSCFGK-ROUUACIJSA-N	311.510	5.140	30	30	DKEC	in-vitro
N#CCc1ccc(NC2(C#N)CCCCCCCCCCC2)cc1	2143050	WIUSUSWOVSNXFW-UHFFFAOYSA-N	323.484	5.732	30	30	DKEC	
CCCCCCCCCCCC(=O)O[C@@H]1C=Cc2ccccc21	504386151	CFQAVPCSHQTUIV-HXUWFJFHSA-N	314.469	6.219	30	30	DKEC	
C=COCCCCCCCCCCCCCCCCCCCC	114661189	UDFGOCHRCDDTFD-UHFFFAOYSA-N	324.593	8.188	30	30	DKEC