smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Brc1ccc(C2OOC3(CCCC3)OO2)cc1	43617432	XOLGCVMKBYQPIR-UHFFFAOYSA-N	301.136	3.628	50	1	DHGF	
O=C(NN=C1[C@H]2CC3C[C@@H]1CC(Cl)(C3)C2)c1cccs1	13571521	CUEIPMSFHWBZPX-HTJOTKDVSA-N	308.834	3.651	50	1	DHGF	
N#C/C(=C\c1ccc[nH]1)C(=O)NCc1ccc(Cl)c(Cl)c1	95591407	BWWSUCCWGQPLRD-YRNVUSSQSA-N	320.179	3.545	50	1	DHGF	
CCCCCCC(=O)N(NC(=O)c1ccccc1)C(C)(C)C	103197755	IJBPQNMFTDZPCE-UHFFFAOYSA-N	304.434	3.929	50	1	DHGF	
C/C(=N/NC(=O)c1ccc(Cl)c(Cl)c1)c1ccccn1	13113441	QDXMFCZLMYCHCL-NVMNQCDNSA-N	308.168	3.542	50	1	DHGF	
Cc1c(Cl)ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12	586906397	CNLSDTWRVMODCC-UHFFFAOYSA-N	312.712	3.502	50	1	DHGF	
COc1cccc2nc([C@H](Br)C(C)(C)F)[nH]c12	587087832	WCRZPYLMZYNRTJ-JTQLQIEISA-N	301.159	3.756	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C[C@@H]1Cl	587381701	JTQXONILNQEFJF-WMZOPIPTSA-N	313.784	3.601	50	1	DHGF	
Cc1sc2c(c1C)CCN[C@@]2(CCCCl)c1ncco1	963018138	DXBBPBGRIZSRFZ-OAHLLOKOSA-N	310.850	3.761	50	1	DHGF	
C=C[C@](C)(O)CC=C1[C@H](C)C(=O)C[C@@H](Br)C1(C)C	2356430616	WYSLNCUJDAJWAT-ZBINZKHDSA-N	315.251	3.639	50	1	DHGF	
O=C(N/N=C1\CCCC2=C1[C@H]1CCCC[C@H]1N2)Nc1ccccc1	40766854	SPTAYUAIHXKACJ-NUQINZOXSA-N	324.428	3.764	50	1	DHGF	
O=C(CCCc1ccccc1)NNc1c(Cl)cncc1Cl	84654749	ZOGATNBKMLVRGR-UHFFFAOYSA-N	324.211	3.854	50	1	DHGF	
CCOC(=O)c1ccc2nc(/C(C#N)=C\c3ccccc3)[nH]c2c1	587187001	CDSXLLOFCSKPLH-GDNBJRDFSA-N	317.348	3.804	50	1	DHGF	
COC(C)(C)[C@H](Br)c1nc2cc(C)c(F)cc2[nH]1	586971678	WGUGRMMVJZENOW-LLVKDONJSA-N	315.186	3.871	50	1	DHGF	
C/C(=N/NC(=O)NC12CC3CC(CC(C3)C1)C2)c1ccccc1	5207111	MQZLECNPVWJXGF-BKUYFWCQSA-N	311.429	3.679	50	3	DHGF	
C[C@]1(CCCl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587543808	LJLKJHGCXSDMKS-WMLDXEAASA-N	318.756	3.741	50	1	DHGF	
CC(=CC=O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@@]12C	2356782986	KQYCLDHQGYRDHM-LYYGHALDSA-N	320.473	3.652	50	1	DHGF	
N#CSCCOc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1	96935371	MOCUEWAKLUFVRR-UHFFFAOYSA-N	316.338	3.980	50	1	DHGF	
C#CC=CC[C@H](Cl)[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2C=C[C@H](CC)O1	2356774157	RSWOZFQIXHUZTF-KSWRQPAISA-N	324.848	3.817	50	1	DHGF	
CCCC[C@@H]1C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	103198835	UYVNDCPGEVTENG-ZGFJPVJZSA-N	324.417	3.565	50	1	DHGF	
C=C(c1ccc(Cl)cc1)[C@@H]1COC2(CCC(=O)CC2)OO1	43523883	APQYAGWQXBJPIW-HNNXBMFYSA-N	308.761	3.540	50	1	DHGF	
[C-]#[N+]C(=C\c1ccc(O)c(O)c1)/C(=C\c1ccc(O)c(O)c1)[N+]#[C-]	85637497	ZKYALRSZGHMWMS-MFUUIURDSA-N	320.304	3.730	50	1	DHGF	
CO[C@H]1C[C@H](O[Si](C)(C)C(C)(C)C)O[C@@H](C)/C1=C\C=N\O	194851285	SUDGQVBPSRVUAO-FJTAYIKHSA-N	315.486	3.545	50	1	DHGF	
C=C(C)[C@H](Br)C[C@H](Br)C(C)=CC=O	2356726875	ZFFLWDURCNGKGU-ZJUUUORDSA-N	310.029	3.625	50	1	DHGF	
CC(=CC=O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H](O)[C@]2(C)O	2356457955	FHGDVJFLHNYKMZ-PJBUMPDVSA-N	322.489	3.876	50	1	DHGF	
CCO/C(O)=C1\C(C)=NC(S)=C(C#N)[C@@H]1c1ccsc1	104077903	XLJHDNUWFQWGAS-SEVUAYLXSA-N	306.412	3.777	50	1	DHGF	
CC(C)C1=C2[C@@H]3C[C@H]4O[C@@](O)(C=C4C=O)[C@]3(C)CC[C@]2(C)C=C1	2356538287	ZFSZXTDXLOPTHF-ZRSLWSEBSA-N	314.425	3.548	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1cncc(C(=O)Cl)c1	587908159	MSYYLPAUASNLOY-UHFFFAOYSA-N	306.148	3.522	50	1	DHGF	
CC[C@@H](C)[C@H]1[C@@H]2C=C3[C@H]([C@H](C)C[C@H](C)[C@H]3O)[C@@]1(C)/C(=C\C=O)O2	238788574	VLVIMVZGQOTSGT-UTLYAUIMSA-N	318.457	3.730	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)CC(CCCl)(CCCl)O2	587372117	JLIIQLAPRHZBTC-UHFFFAOYSA-N	302.201	3.539	50	1	DHGF	
O=C(NO)N/N=C/c1c2ccccc2c(Cl)c2ccccc12	27410234	KBJUBIPXFFKSFR-GIJQJNRQSA-N	313.744	3.669	50	1	DHGF	
CCCN1[C@H]([C@@H](Br)C(C)=O)c2ccccc2C[C@H]1C	963226923	IQMOVIQLLQPHBR-RLCCDNCMSA-N	324.262	3.737	50	1	DHGF	
C[C@]1(Cl)C[C@]2(C)O[C@]2(C=CCl)C[C@@H]1Br	2356450472	WBXHOGVKFYXMBX-AATLWQCWSA-N	300.023	3.821	50	1	DHGF	
F[C@H](Cl)C(F)(F)OCCCOC(F)(F)[C@H](F)Cl	2356488122	ZONKYPGIDGXLGL-WHFBIAKZSA-N	309.033	3.664	50	1	DHGF	
c1ccc([C@H]2OO[C@@H]3CCC[C@](c4ccccc4)(OO2)O3)cc1	38158842	FUDOVENJQRRAAX-FGTMMUONSA-N	314.337	3.975	50	1	DHGF	
CC(C)(C)c1ccc([C@H]2C[C@H]2C(=O)N/N=C/c2ccc[nH]2)cc1	13545067	SADCRQJOKMCNEX-XXXRSFMGSA-N	309.413	3.566	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C=O)[C@@H](O)CC(C=O)=CC[C@@H]21	15250727	UDKRLAJJSYRYRU-TXTPUJOMSA-N	318.457	3.694	50	1	DHGF	biogenic,in-vitro
CC(C)(C)c1ccc(Oc2ccc(/C=N\NC(N)=O)cc2)cc1	40488607	SBZXKBVAQSBMJO-NDENLUEZSA-N	311.385	3.779	50	1	DHGF	
CCCC=CC=CCCC[C@]1(OC)C=C[C@@H](CC(=O)O)OO1	2356808312	YQQIXQNYUDVOFB-DOTOQJQBSA-N	310.390	3.773	50	1	DHGF	
COc1ccc(/C(C#N)=C2\C=CC(=NO)C(C)=C2Cl)cc1	254014465	XABHEHXHSDMSFU-ZHHXUOIASA-N	300.745	3.885	50	3	DHGF	
CO[C@@H]1O[C@@]2(c3ccccc3)OO[C@]13CCCC[C@@H]3C[C@H]2C	102216056	JCAKSGLPGPKWFU-FXXCCUJSSA-N	304.386	3.759	50	1	DHGF	
CCOC(=O)Cc1c(CCl)[nH]c2c(C)cc(Cl)cc12	587624007	VRQJIJHNTITEGN-UHFFFAOYSA-N	300.185	3.974	50	1	DHGF	
CC(C)(O)C=CC[C@]1(C)CCC[C@]2(C)[C@H](C=O)C(C=O)=CC[C@@H]12	2356450277	NLSLPFHXVAAAEH-PIKOESSRSA-N	318.457	3.860	50	1	DHGF	
Nc1sc2c(c1C(=O)NNc1ccccc1)CCCCCC2	102889000	XYUMDMJUTWTOEV-UHFFFAOYSA-N	315.442	3.746	50	1	DHGF	
C[C@@]1(CC(=O)O)C[C@@](C)(CCCCCCCCC(=O)O)OO1	141812477	ZGVSAMUJHHNPBF-HZPDHXFCSA-N	316.394	3.536	50	1	DHGF	
COc1cc2nc(CCCCBr)[nH]c2cc1Cl	586972422	QLSKXIDDBNUGES-UHFFFAOYSA-N	317.614	3.943	50	1	DHGF	
C[C@]1(CCl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329660	YTTNLYYKLAVLIX-NVXWUHKLSA-N	320.747	3.888	50	1	DHGF	
C[C@H](Br)c1nc2ccc(Br)c(F)c2[nH]1	587008607	MVEOEVASOCPVBU-BYPYZUCNSA-N	321.975	3.920	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc(C(=O)O)cc3[nH]2)cc1	587187553	IMBPSIRYBWHELK-ZSOIEALJSA-N	303.321	3.634	50	1	DHGF	
CC(C)CN(Cc1cccc(C#N)c1)C(=O)/C=C/[C@H](C)Cl	103288112	YZKMLLBUKFSFEQ-NPQIQWPPSA-N	304.821	3.726	50	1	DHGF	
CC(C)C/C=N/NC(=O)c1ccc(NC(=O)c2ccccc2)cc1	299860621	GVWSAXYVOAOZAZ-DEDYPNTBSA-N	323.396	3.701	50	1	DHGF	
Fc1cc(Br)cc2nc([C@H](Cl)CCl)[nH]c12	587007936	IXTWBVAOTMEVKR-RXMQYKEDSA-N	311.969	3.983	50	1	DHGF	
CC(C)[C@H](Cl)CC[C@@](C)(Cl)C(=O)CBr	1856192	CATNWVXWJBNKHQ-PSASIEDQSA-N	304.055	3.992	50	1	DHGF	
O=C(Nc1ccc(OC(F)(F)[C@@H](F)Cl)cc1)C(F)(F)F	2471134	PKGLGHTTZUJLMM-SSDOTTSWSA-N	321.604	3.693	50	1	DHGF	
CO[C@@H]1O[C@@]2(c3ccccc3)OO[C@@]13CCCC[C@@H]3C[C@H]2C	38153513	JCAKSGLPGPKWFU-JVNHZCFISA-N	304.386	3.759	50	1	DHGF	
CC1=Nc2ccccc2/C1=C/NNC(=O)c1ccccc1Cl	104026765	BZUUWNRPSQGGOO-GXDHUFHOSA-N	311.772	3.722	50	3	DHGF	
C[C@H](Br)c1nc2cc(C#N)c(C(F)(F)F)cc2[nH]1	587009019	RNACGXLLSHOTQC-YFKPBYRVSA-N	318.096	3.909	50	1	DHGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	587188429	SJXJWXIRGIBHRT-OMCISZLKSA-N	309.332	3.679	50	1	DHGF	
CCn1cc(C#Cc2cc(Cl)ccc2OC)c(CCl)n1	587909329	OYHXJUZRKVLXQF-UHFFFAOYSA-N	309.196	3.704	50	1	DHGF	
C[C@H](Cl)C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1	96178007	ZPGLKTJHUUFKFT-NSHDSACASA-N	311.772	3.863	50	1	DHGF	
c1ccc([C@H]2OO[C@H]3CCC[C@](c4ccccc4)(OO2)O3)cc1	38158844	FUDOVENJQRRAAX-OKZBNKHCSA-N	314.337	3.975	50	1	DHGF	
COc1ccc(C=C(C#N)C(C#N)=Cc2ccc(O)cc2)cc1	2356755007	AHAWJPTYIMZDQS-UHFFFAOYSA-N	302.333	3.915	50	1	DHGF	
COCCN(C(=O)CCl)C(=C(C)C)c1cccc(Cl)c1	103189818	AINRIHHQZIZQCK-UHFFFAOYSA-N	316.228	3.805	50	1	DHGF	
CCCC[C@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]42OO3	101270069	UYVNDCPGEVTENG-DYURDDEGSA-N	324.417	3.565	50	1	DHGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCl)N1	587688634	MRCZXRIAJIIERO-JVXZTZIISA-N	306.606	3.576	50	1	DHGF	
CCOC(=O)/C(C#N)=C/c1c2ccccc2nc2ccccc12	84655241	DQRHRTFTKBWRQW-ACCUITESSA-N	302.333	3.858	50	1	DHGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1cccs1)[C@@H](C2)C3=O	587450219	ICIPVUCPLHYDFS-MEDUHNTESA-N	320.797	3.638	50	1	DHGF	
C[C@]1(Cl)C[C@]2(C)O[C@@]2(C=CCl)C[C@@H]1Br	2356450475	WBXHOGVKFYXMBX-XKNYDFJKSA-N	300.023	3.821	50	1	DHGF	
N#Cc1ccc2c(C(=O)c3ccc(C(=O)Cl)cc3)coc2c1	587279190	OUPYFPKWPKQLHX-UHFFFAOYSA-N	309.708	3.914	50	1	DHGF	
CO[C@H]1O[C@@]2(C)OO[C@@]13CCCC[C@@H]3C[C@H]2Cc1ccccc1	44005044	RIEYSLAUMVQYDL-ZSXDVEMLSA-N	318.413	3.845	50	1	DHGF	
S=C(SSc1ncccn1)N1CCc2ccccc2C1	1857745006	NPKZIVLLROPVSN-UHFFFAOYSA-N	319.480	3.560	50	1	DHGF	
C[Si](C)(C)O[C@H]1c2[nH]c3ccccc3c2CN2C(=O)CC[C@H]12	195517730	WZRKREYZTTURKG-RHSMWYFYSA-N	314.461	3.565	50	1	DHGF	
O=C1OC(=O)c2cc3c(c4c(-c5ccccc5)ccc1c24)OCO3	211208293	RTGFVSCELWWULH-UHFFFAOYSA-N	318.284	3.546	50	1	DHGF	
COc1cc2nc([C@@H](Br)C(C)(C)F)[nH]c2cc1F	587087932	ZAOKEDZRLLJYPK-SNVBAGLBSA-N	319.149	3.895	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCC(Br)CC1)O2	587371225	DZFBGMXZFDETBF-UHFFFAOYSA-N	324.218	3.619	50	1	DHGF	
O=C(/C=C/c1ccccc1)NNc1c(Cl)cncc1Cl	84654758	BOYZZLIOFQZYKM-VOTSOKGWSA-N	308.168	3.545	50	1	DHGF	
C/C(=N\NC(=O)c1ccc(-n2cccc2)cc1)c1ccccc1	20158964	BRWDFKFTZHAZGE-HMMYKYKNSA-N	303.365	3.631	50	1	DHGF	
C=C(c1ccc(Cl)cc1)[C@H]1CCOC2(CCC(=O)CC2)OO1	44145937	VLJPXGKKCOMHET-MRXNPFEDSA-N	322.788	3.930	50	1	DHGF	
C[C@@H](NC(=O)OCCCCl)c1nc2ccc(F)cc2s1	653708770	VCDUPEDJKCRPEL-MRVPVSSYSA-N	316.785	3.852	50	1	DHGF	
CC(C)Oc1ccc(OC(C)C)n1-c1ccnc(CCl)n1	587940229	NOPFUHKVETZCHU-UHFFFAOYSA-N	309.797	3.581	50	1	DHGF	
c1ccc([C@@H]2OO[C@@H]3CCC[C@](c4ccccc4)(OO2)O3)cc1	38158841	FUDOVENJQRRAAX-KZNAEPCWSA-N	314.337	3.975	50	1	DHGF	
CC(C)[C@@H](Cl)CC[C@](C)(Cl)C(=O)CBr	1856188	CATNWVXWJBNKHQ-WPRPVWTQSA-N	304.055	3.992	50	1	DHGF	
CC[C@@H](C)SS/C=C/COC(=O)CC(=O)OC(C)(C)C	14593112	HPCAZZNSODRLCQ-MXMFLMJRSA-N	320.476	3.955	50	1	DHGF	biogenic,in-vitro
CCCCC(=O)Cc1cccc(NC(=O)NCCCCl)c1	53297845	INNAPRXRUUXXQT-UHFFFAOYSA-N	310.825	3.739	50	1	DHGF	
CC1(C)[C@@H](OC(=O)OC2CCC2)CC[C@]2(C)C[C@@H]3C=C[C@]12OO3	253671857	MEQBDNRKGYTEBV-ZZCKCESHSA-N	322.401	3.916	50	1	DHGF	
CC(C)(F)[C@@H](Br)c1nc2cc(Cl)cnc2[nH]1	587086696	GTSYKIYGYJYVIV-ZETCQYMHSA-N	306.566	3.795	50	1	DHGF	
C=C(C)[C@@H](Br)C[C@H](Br)C(C)=CC=O	2356726873	ZFFLWDURCNGKGU-UWVGGRQHSA-N	310.029	3.625	50	1	DHGF	
CCOC(=O)O[C@@H]1[C@H](Br)[C@@H]2CC[C@@]1(C)C2(C)C	1636249	XNKUKQNZIXMXIQ-DCJFZGGZSA-N	305.212	3.748	50	1	DHGF	
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CCC[C@]3(F)CC[C@@H]12	71316304	XKDPUFFTHFBKPH-JVPBZIDWSA-N	315.388	3.849	50	1	DHGF	
CC(=O)OCC[C@@H](C)C(=O)CC/C(=C/Cl)C(Cl)Cl	44306262	GSIKKOJPSUFPTR-FBHKUJJOSA-N	315.624	3.851	50	1	DHGF	
CC1=CC[C@@H]2C(C)(C)[C@H](O)C(=O)C[C@@]2(C)[C@@H]1CC/C(C)=C/C=O	238770453	UUEMHYJUQLXVQF-OXXHCNNESA-N	318.457	3.860	50	1	DHGF	
CC(C)(F)[C@H](Br)c1nc2cc(Cl)cnc2[nH]1	587086694	GTSYKIYGYJYVIV-SSDOTTSWSA-N	306.566	3.795	50	1	DHGF	
CCCc1c(O)ccc2c1OC(CCl)(CCl)CC2=O	587461115	XBWPJVMTAWLFML-UHFFFAOYSA-N	303.185	3.526	50	1	DHGF	
N#CC1=C(N)Oc2cc3c(cc2[C@H]1c1cccc(Cl)c1)CCN3	1857654273	MSAYSHMFWFMDJX-QGZVFWFLSA-N	323.783	3.526	50	1	DHGF	
CC(=CC=O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]12C	2356782947	KQYCLDHQGYRDHM-HGJKNBTDSA-N	320.473	3.652	50	1	DHGF	
Cc1ccc(/C=C(\C#N)c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1	587188079	NFPGYSSQHHFMIX-WUXMJOGZSA-N	315.336	3.517	50	1	DHGF	
CCO[C@H]1O[C@@H]2C[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3	1911585708	KOWBBBWSINSXLX-KKZHIMGCSA-N	310.434	3.689	50	1	DHGF	
CC(C)(O)C1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	64539865	XLURVHLXYOTPEM-UHFFFAOYSA-N	322.445	3.775	50	1	DHGF	
O=C(N/N=C1\CCCC2=C1[C@H]1CCCC[C@@H]1N2)Nc1ccccc1	40766848	SPTAYUAIHXKACJ-SQMCUVOGSA-N	324.428	3.764	50	1	DHGF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(O)C#N	2356759815	ZSLQYHSFAKCANK-XHYRXIGBSA-N	311.425	3.549	50	1	DHGF	
Cc1cc(/C(C#N)=C2\Nc3ccccc3S2)nc(Cl)n1	13647672	ZDTDFFUKACLUEW-UKTHLTGXSA-N	300.774	3.848	50	1	DHGF	
CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3)cc2)CC1	84668429	NORAHHUELCHSJN-XDJHFCHBSA-N	303.409	3.503	50	1	DHGF	
O=C(c1ccccc1)c1ccc2nc(CBr)[nH]c2c1	586972124	HGUBJOXSSHJODA-UHFFFAOYSA-N	315.170	3.689	50	1	DHGF	
Cc1nc2[nH]c([C@H](Cl)CCl)nc2cc1Br	587008990	UFDJETRPEKMOTM-ZCFIWIBFSA-N	308.994	3.548	50	1	DHGF	
O=C(N/N=C/c1ccc(-c2ccccc2)c(F)c1)c1ccccn1	95808838	MYKRZQLBPQYIAA-LPYMAVHISA-N	319.339	3.652	50	1	DHGF	
C#CC=CC[C@H](Cl)[C@@H]1C[C@@H]2OC(C)(C)O[C@H]2C=C[C@@H](CC)O1	2356774159	RSWOZFQIXHUZTF-XAJHFOFHSA-N	324.848	3.817	50	1	DHGF	
CC(=CCC[C@]1(C)CCC[C@]2(C)[C@H](C=O)C(C=O)=CC[C@@H]12)CO	2356684675	WCMOFROWEKZXFO-IYWMVGAKSA-N	318.457	3.862	50	1	DHGF	
C=C(C=O)CC[C@@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)[C@@H]2CC[C@@]1(C)O	85884981	HPHJEGLLMROTGD-VKSUQKOCSA-N	322.445	3.580	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cc(C)[nH]c1C)O2	587370575	AIWXJLDJNBDZMZ-QGZVFWFLSA-N	318.804	3.622	50	1	DHGF	
CC=CC=CCCCCC[C@@]1(OC)CC[C@H](CC(=O)O)OO1	2356808310	YQNUVMLWQJAAOZ-WBVHZDCISA-N	312.406	3.997	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C1C[C@H](O)CC(C=O)=CC[C@@H]12	73160802	CAOCENHJSBFRBZ-NDUPCHFUSA-N	316.441	3.614	50	1	DHGF	
CCCC[C@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@@]24OO3	169322842	UYVNDCPGEVTENG-OVLIHDPGSA-N	324.417	3.565	50	1	DHGF	
Cc1ccc(C2=C(C#N)C(=O)N[C@@](C)(c3ccccc3)C2)cc1	220070465	LJQYLGLSKNETBX-HXUWFJFHSA-N	302.377	3.708	50	1	DHGF	
COc1ccc(/C=C(\C#N)[C@H](C#N)Cc2ccc(OC)cc2)cc1	85638239	QUPRNMGEDWRDBX-RLGUWMIQSA-N	318.376	3.993	50	1	DHGF	in-vitro
Cc1cc(C)c(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c(C)c1	13822337	CVJUVNFCJFFASS-OVCLIPMQSA-N	307.349	3.813	50	1	DHGF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)/C(C=O)=C\CO	15061119	BHXCSUCHIUZBFZ-JVBXVMCVSA-N	320.473	3.654	50	1	DHGF	
CCc1c(C)[nH]c2c1/C(=N/NC(=O)Nc1ccccc1)CCC2	38149904	ODLRLBPCVCWBFC-LTGZKZEYSA-N	310.401	3.748	50	1	DHGF	
CC(=O)OCC[C@H](C)C(=O)CC/C(=C/Cl)C(Cl)Cl	44306259	GSIKKOJPSUFPTR-LRUQUBRESA-N	315.624	3.851	50	1	DHGF	
O=C(O)CC1CCC2(CC1)CC1(OO2)C2CC3CC(C2)CC1C3	49785012	AIYCSSXPVIVAKF-UHFFFAOYSA-N	320.429	3.937	50	1	DHGF	
CC=CC=CCCCCC[C@]1(OC)CC[C@H](CC(=O)O)OO1	2356808308	YQNUVMLWQJAAOZ-NVXWUHKLSA-N	312.406	3.997	50	1	DHGF	
CO[C@@H]1O[C@]2(c3ccc(F)cc3)CC[C@H]3CCCC[C@]31OO2	100994709	RGULPSNGHOQZTB-VDNDLQMASA-N	308.349	3.652	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C[C@H]1Cl	587381700	JTQXONILNQEFJF-SJLPKXTDSA-N	313.784	3.601	50	1	DHGF	
O=C(NNc1c(Cl)cncc1Cl)OCc1ccccc1	84654755	OANXVQSYRCKPJT-UHFFFAOYSA-N	312.156	3.642	50	1	DHGF	
COC(C)(C)[C@H](Br)c1nc2cc(F)c(F)cc2[nH]1	586970730	FLFIQITZDXAOJG-SNVBAGLBSA-N	319.149	3.702	50	1	DHGF	
CSc1ccc(/C=N\NC(=O)c2cccc(Cl)c2)cc1	33285433	DDFXDCRIPWXMCJ-YVLHZVERSA-N	304.802	3.826	50	1	DHGF	
CCOCCCN(C(=O)CCl)C(=C(C)C)c1ccccc1	103169513	YIPTXKUVXKUYQW-UHFFFAOYSA-N	309.837	3.932	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc(F)c1N=C=O	587915773	VUJNQAJYLQHQIP-UHFFFAOYSA-N	319.694	3.994	50	1	DHGF	
CCOc1ccc([C@@H]2NCCc3c(C)ccnc32)cc1CCl	963069325	DMTNTIVTOXCLLK-KRWDZBQOSA-N	316.832	3.763	50	1	DHGF	
C=CCSS[C@@H]1[C@H](C)[C@H](C)[C@H]([S@](=O)C=CC)[S@@]1=O	2356492267	ZAZVWEDJVOFUSP-LQNZGKCFSA-N	324.558	3.523	50	1	DHGF	
C=CCSS[C@@H]1[C@H](C)[C@H](C)[C@H]([S@@](=O)/C=C/C)[S@@]1=O	238784158	ZAZVWEDJVOFUSP-DFKBZVFKSA-N	324.558	3.523	50	1	DHGF	
COc1ccc(-c2[nH]c3nccnc3c2CCCCl)cc1	13492963	DGEBIHRCXYJULM-UHFFFAOYSA-N	301.777	3.805	50	1	DHGF	
C[C@H](Cl)[C@](O)(c1ccccc1)P1(=O)OCC(C)(C)CO1	103235378	IPASTKMYLZZQOJ-SMDDNHRTSA-N	318.737	3.725	50	1	DHGF	
CC(C)=CCC[C@@H](C)CCN(CCO)COOC(C)(C)C	43261098	UQBVSZIAQPZPOD-MRXNPFEDSA-N	301.471	3.758	50	1	DHGF	
CC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)[C@H](O)CC=C(C=O)[C@]12C=O	238755998	LJRDSTMUBCLQEO-CJSSEVFESA-N	318.457	3.860	50	1	DHGF	
COc1cc2c3c(ccc(-c4ccccc4)c3c1O)C(=O)OC2=O	85612469	GDTSTKNGHWCUEC-UHFFFAOYSA-N	320.300	3.532	50	1	DHGF	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1cccc(C(F)(F)F)c1	138785541	MPDUMTCMFAHNSU-UHFFFAOYSA-N	311.215	3.833	50	1	DHGF	
CC(=O)[C@@]1(Cc2ccc(Cl)cc2)CC[C@]2(C)OO[C@@]1(C)O2	473089526	REWQPRYLLIBCAN-XHSDSOJGSA-N	310.777	3.663	50	1	DHGF	
CC(=O)[C@H](Br)C[C@@H](Br)C(C)(C)Cl	2356802653	SNDGAHKDDDHIPG-RNFRBKRXSA-N	320.452	3.510	50	1	DHGF	
Cc1cccc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1	1092851	OWEPMUXKWIQASR-UHFFFAOYSA-N	310.397	3.581	50	1	DHGF	
Cc1cc([C@@H](Br)CN(C)C)ccc1Br	169345663	ZXOVCLDFTITNGK-NSHDSACASA-N	321.056	3.755	50	1	DHGF	
BrCc1nc2c3cccnc3c3ncccc3c2[nH]1	586972493	UOOWQZOAEBGPEY-UHFFFAOYSA-N	313.158	3.554	50	1	DHGF	
C[C@]12CC[C@H]3CCCC[C@@]3(OO1)[C@H](OCc1ccccc1)O2	1625604	YPXQJHNIWNKEAX-TVFCKZIOSA-N	304.386	3.947	50	1	DHGF	
Nc1ccc(Oc2ccc3nc(CBr)[nH]c3c2)cc1	586972126	HHXMCLYQBFVMCU-UHFFFAOYSA-N	318.174	3.832	50	1	DHGF	
CC[C@H](C)[C@@H]1[C@H]2C=C3[C@H](O)[C@H](C)C[C@@H](C)[C@H]3[C@@]1(C)C(=CC=O)O2	2356424784	VLVIMVZGQOTSGT-RYBJZROHSA-N	318.457	3.730	50	1	DHGF	
C#C/C=C/C[C@@H](Cl)[C@H]1C[C@H]2OC(C)(C)O[C@@H]2C=C[C@@H](CC)O1	238732672	RSWOZFQIXHUZTF-HSBWLIPQSA-N	324.848	3.817	50	1	DHGF	
CC(C)(F)[C@H](Br)c1nc2cc3cn[nH]c3cc2[nH]1	587086924	JCOZWJVRTNWKKQ-SNVBAGLBSA-N	311.158	3.623	50	1	DHGF	
C/C(=N/NC(=O)c1nc(C(C)C)cs1)c1ccc(C)cc1	45299101	OYKPSMJHNBMNMA-PDGQHHTCSA-N	301.415	3.729	50	1	DHGF	
Cc1c(F)ccc2c1[C@](CCCCl)(c1ncco1)NCC2	962375586	OBSPHFRTRBRTSE-MRXNPFEDSA-N	308.784	3.530	50	1	DHGF	
C=C1C[C@@]2(CCCc3ccccc3[C@H]2Br)OC1=O	1911572739	LDZFBYOFVDCPGP-UKRRQHHQSA-N	307.187	3.701	50	1	DHGF	
CC[C@@H](C)c1ccc(Oc2ccc(/C=N\NC(N)=O)cc2)cc1	40488683	XWCJEYYRESWLGB-UAAGNOOKSA-N	311.385	3.995	50	1	DHGF	
O=C(NN(C(=O)c1ccccc1)C1CCCCC1)c1ccccc1	34611380	QNTKMJGJEUWGLG-UHFFFAOYSA-N	322.408	3.807	50	1	DHGF	
CCOC(=O)/C(C#N)=C/c1ccc(/C=C/c2ccccn2)cc1	38881392	FIVUMVYJMGWJFJ-DWLYSLLYSA-N	304.349	3.722	50	1	DHGF	
CCCCC1CCC(c2nc3ccc(C(=O)NN)cc3[nH]2)CC1	586886254	BIZGOPRKIBREQC-UHFFFAOYSA-N	314.433	3.630	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C1C[C@@H](O)CC(C=O)=CC[C@@H]12	73160796	CAOCENHJSBFRBZ-ZTTFOMCMSA-N	316.441	3.614	50	1	DHGF	
CC1(C)[C@H](OC(=O)OC2CCC2)CC[C@]2(C)C[C@@H]3C=C[C@@]12OO3	100789445	MEQBDNRKGYTEBV-MJSCVDMRSA-N	322.401	3.916	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1cc(N=C=O)ccc1OC	587901465	DSFKMRNPMMAWJK-UHFFFAOYSA-N	313.740	3.724	50	1	DHGF	
O=[N+]([O-])c1ccc2nc(C(F)(F)F)n(CCCCl)c2c1	103197553	ZRBBAJVFBAODBU-UHFFFAOYSA-N	307.659	3.592	50	1	DHGF	
CCOc1ccc2c(c1)C(=O)c1cc(OCCCl)ccc1-2	96927398	MYRZWNMBRLKYDJ-UHFFFAOYSA-N	302.757	3.914	50	1	DHGF	
CCCC[C@H]1C(=O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	103198833	UYVNDCPGEVTENG-QNHMRRABSA-N	324.417	3.565	50	1	DHGF	
CC(C)(C)c1ccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2c1	586906490	MQPBCIIVMXJFMZ-UHFFFAOYSA-N	320.348	3.838	50	1	DHGF	
Clc1cc2nc(CCCCBr)[nH]c2c(Cl)n1	586972696	ZLTWTXMOCJKFOA-UHFFFAOYSA-N	323.021	3.982	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H](CC=C(C=O)C=O)[C@H](C=O)CC[C@@H]12	45365738	WFIWPWHLGHNLLJ-LSTDLKDCSA-N	304.430	3.758	50	1	DHGF	
C[C@@]1(CCCCCCCCC(=O)O)C[C@](C)(CC(=O)O)OO1	64744275	ZGVSAMUJHHNPBF-CVEARBPZSA-N	316.394	3.536	50	1	DHGF	
CCCN(CCCl)[C@H]1CCc2cc(OC)c(OC)cc2C1	29549412	RMAACFPEJYGNIA-HNNXBMFYSA-N	311.853	3.512	50	1	DHGF	
COc1cccc(OC)c1/C(O)=C(\C#N)c1nc2ccccc2[nH]1	101875723	NZVUFVMWTPPPHI-BOPFTXTBSA-N	321.336	3.530	50	1	DHGF	
CCO[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H]1Cl	587499673	MCWTYUIOZKDORK-KBAYOESNSA-N	320.816	3.686	50	1	DHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C[C@H](Cl)[C@H]2O	2356384971	ZVXBOMPWDDRKPP-CJNLHWCBSA-N	306.833	3.827	50	1	DHGF	
CC(C)CN(Cc1ccc(C=O)cc1)C(=O)/C=C/[C@H](C)Cl	103286505	CYBNXORZARYOKL-MDDUGHTDSA-N	307.821	3.667	50	1	DHGF	
CC(C=O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@@]21C	2356607685	ZWLAVVPCVLMDMY-QPAVJXABSA-N	316.441	3.903	50	1	DHGF	
CC(C)c1ccc(C2OOC(c3ccc(CO)cc3)OO2)cc1	72170916	DUMCPJQCJAUSEM-UHFFFAOYSA-N	316.353	3.910	50	1	DHGF	
CCC(CC)=C(c1ccccc1)N(CCOC)C(=O)CCl	103197365	BVWYNCVHHJLHEU-UHFFFAOYSA-N	309.837	3.932	50	1	DHGF	
O=C1c2ccccc2-c2cc(CCCl)nc3ccc(O)c1c23	586986244	PVIHCFBMJSBEOR-UHFFFAOYSA-N	309.752	3.933	50	1	DHGF	
CC(C)(F)[C@H](Br)c1nc2c(Cl)ccnc2[nH]1	587086978	KQOWUPPJWUWDJC-SSDOTTSWSA-N	306.566	3.795	50	1	DHGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(CCCl)CC2=O	587461897	UZCDERCDHAPHOL-HNNXBMFYSA-N	317.212	3.916	50	1	DHGF	
COCCN(C(=O)CCl)C(=C(C)C)c1ccccc1Cl	103193393	TYRFZKNOOHCTOZ-UHFFFAOYSA-N	316.228	3.805	50	1	DHGF	
CC(C)CN(Cc1ccccc1C#N)C(=O)/C=C/[C@H](C)Cl	103277813	QXOSFMZNYHYYJZ-VFNNOXKTSA-N	304.821	3.726	50	1	DHGF	
C=CCO/C(O)=C1\C(C)=NC(S)=C(C#N)[C@H]1c1cccs1	104077850	QUYDTPRCCRCBSO-UESPBHMZSA-N	318.423	3.943	50	1	DHGF	
Oc1ccc(-c2nc3cc(O)cc(CBr)c3o2)cc1	13583656	WJDVYSMBHZOMAS-UHFFFAOYSA-N	320.142	3.801	50	1	DHGF	
CC(C)C1=C2[C@@H]3C[C@H](O)C(C=O)=CC(=O)[C@@]3(C)CC[C@@]2(C)CC1	14948772	HTEKHSBJKOVLAK-FEHORTKBSA-N	316.441	3.614	50	1	DHGF	biogenic
CC(C)Oc1cc(-c2ncn(/C=C\C#N)n2)cc(C(F)(F)F)c1	115891618	JHMSGCFEHJENGG-HYXAFXHYSA-N	322.290	3.745	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1	587188103	NSWMISGDMNIPOM-SDQBBNPISA-N	321.311	3.773	50	1	DHGF	
N#Cc1cc(Br)c2[nH]c([C@@H](Cl)CCl)nc2c1	587008889	RGYZKIAVNOMZBB-ZETCQYMHSA-N	318.989	3.716	50	1	DHGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCCl)N1	587684476	KPKJCGSNXBCASX-AMIZOPFISA-N	320.633	3.967	50	1	DHGF	
CC(=CC=O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@H](O)[C@@]2(C)O	2356457950	FHGDVJFLHNYKMZ-DAUOMPHXSA-N	322.489	3.876	50	1	DHGF	
Cc1c(Cl)cccc1NC(=O)N/N=C/c1ccccc1O	28367782	DYYURZCTQXUDHY-RQZCQDPDSA-N	303.749	3.510	50	1	DHGF	
COc1ccc([C@@]23CC[C@H]4CCCC[C@]4(OO2)[C@H](OC)O3)cc1	43443198	QJLKKKNUYRCZEL-BNEJOLLZSA-N	320.385	3.522	50	1	DHGF	
C[C@H](Br)c1nc2ccc(F)c(Br)c2[nH]1	587008201	JRGFOKQQSZHXPP-BYPYZUCNSA-N	321.975	3.920	50	1	DHGF	
CC(C)[C@@]1(OO)CC[C@](C)(N=C=S)[C@@H]2CC[C@@](C)(O)C=C21	42851627	RNTDOFFXRNYXPF-OJLVUWQFSA-N	311.447	3.614	50	1	DHGF	
CC(C)=CCCC(C)=C[C@@H]1C[C@]1(C=O)[C@@H]1CC=C(C=O)[C@H]1C=O	2356666194	JJRGQMNMBLIDMV-UAFMIMERSA-N	314.425	3.845	50	1	DHGF	
O=C(C[C@@H]1C[C@H]2CC[C@@H]1C2)NNc1c(Cl)cncc1Cl	84652569	JMRRIWFHAJMHMO-AEJSXWLSSA-N	314.216	3.658	50	1	DHGF	
Cc1ccc(/C=C(\C#N)c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1	587187311	DMDQOBJIKFYAFS-UKTHLTGXSA-N	304.309	3.844	50	1	DHGF	
C=CCSS[C@@H]1[C@H](C)[C@H](C)[C@H]([S@@](=O)C=CC)[S@@]1=O	2356492265	ZAZVWEDJVOFUSP-DHBBCTFTSA-N	324.558	3.523	50	1	DHGF	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@@H]1c1ccc(O)cc1	34402085	XOHVZXPCYBWBAE-GOSISDBHSA-N	314.344	3.764	50	1	DHGF	
N#CC(C#N)=Cc1cccn1C1CCN(Cc2ccccc2)CC1	36216557	WHTUEKIFAXDIRP-UHFFFAOYSA-N	316.408	3.756	50	1	DHGF	
O=C1[C@@H](Cl)[C@@H](c2ccccc2)N1c1ccc(O)c2ncccc12	49050663	MLYZWTJQDFSUHY-DOTOQJQBSA-N	324.767	3.636	50	1	DHGF	
C[C@@]1(CCl)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1	587329666	YTTNLYYKLAVLIX-WBVHZDCISA-N	320.747	3.888	50	1	DHGF	
COc1cc2c3c(c1)O[C@H](c1ccc(CCl)cc1)[C@@H](C2)C3=O	587420053	GESONQRZGWFUBL-KBXCAEBGSA-N	314.768	3.923	50	1	DHGF	
CC[C@@]1(CCl)c2cccc(Br)c2CCN1C	963289627	PHDTVDYDXVGIHW-CYBMUJFWSA-N	302.643	3.781	50	1	DHGF	
CC(C)(O)C=CC[C@]1(C)CCC[C@]2(C)[C@H](C=O)C(C=O)=CC[C@H]12	2356450275	NLSLPFHXVAAAEH-HNBVOPMISA-N	318.457	3.860	50	1	DHGF	
CC(=CC=O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)[C@@H](O)C[C@]12C	2356782948	KQYCLDHQGYRDHM-KWXDATOUSA-N	320.473	3.652	50	1	DHGF	
N#CC[C@@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1	43409047	NDFGGUUZFLCJMN-AWEZNQCLSA-N	310.309	3.588	50	1	DHGF	
C[Si](C)(C)O[C@H]1c2[nH]c3ccccc3c2CN2C(=O)CC[C@@H]12	195517726	WZRKREYZTTURKG-WMLDXEAASA-N	314.461	3.565	50	1	DHGF	
O=C(O)CCCCCCC(=O)N/N=C/CCC1CCCCC1	95808425	QXHZTLZFNKAOKF-NBVRZTHBSA-N	310.438	3.874	50	1	DHGF	
C=C[C@](C)(O)CC[C@H]1C(C=O)=C[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C	238738143	XJXDFXXKUNZHEY-VDWQKOAOSA-N	320.473	3.652	50	1	DHGF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]21CCC[C@H](Cl)C1	963613585	UZRUTRUNWAYBPO-PRXAMGSTSA-N	309.837	3.615	50	1	DHGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(F)cc(C(=O)O)c3[nH]2)cc1	587188105	NSWMISGDMNIPOM-WUXMJOGZSA-N	321.311	3.773	50	1	DHGF	
C/C1=C\C[C@H](O)/C(C=O)=C/[C@@H]2[C@@H](CC[C@@]3(C)O[C@@H]3CC1)C2(C)C	210785447	QXLCEZLTKPGSLD-UBSPTFQBSA-N	318.457	3.813	50	1	DHGF	
CO[C@@H]1O[C@@]2(c3ccccc3)OO[C@@]13CCCC[C@@H]3C[C@@H]2C	38153514	JCAKSGLPGPKWFU-CZIOMAOESA-N	304.386	3.759	50	1	DHGF	
C[C@]1(Cl)C[C@]2(C)O[C@@]2(C=CCl)C[C@H]1Br	2356450473	WBXHOGVKFYXMBX-KATARQTJSA-N	300.023	3.821	50	1	DHGF	
O=C(CCl)Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1	299866690	WEYHGINNZRYTSC-XCVCLJGOSA-N	317.747	3.899	50	1	DHGF	
CCOC(=O)c1ccc2nc(/C(C#N)=C/c3ccccc3)[nH]c2c1	587187010	CDSXLLOFCSKPLH-XNTDXEJSSA-N	317.348	3.804	50	1	DHGF	
O=C(N/N=C/c1ccc[nH]1)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl	84730466	NPTBKVWHIQDEDD-TVXXQFCOSA-N	322.195	3.575	50	1	DHGF	
CCCC=CC=CCCC[C@@]1(OC)C=C[C@H](CC(=O)OC)OO1	2356561022	NBDMNKOTFDFWNY-AEFFLSMTSA-N	324.417	3.862	50	1	DHGF	
Clc1cnc2[nH]c(CCCCBr)nc2c1Cl	586972345	MYFOSTVACDHUMX-UHFFFAOYSA-N	323.021	3.982	50	1	DHGF	
C=C[C@@]1(CBr)CC[C@H](C(C)(C)Br)O1	1856112	ZJARJNJKVYTJLZ-SCZZXKLOSA-N	312.045	3.659	50	1	DHGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCCl)N1	587684913	MYSQLTPVJPQYJG-ISVAXAHUSA-N	320.633	3.967	50	1	DHGF	
CC1(C)[C@H]2CC=C(/C=N\NC(=O)CCCCCCC(=O)O)[C@@H]1C2	95809343	KBCQEQYJOFBYTJ-UMAUMKHOSA-N	320.433	3.506	50	1	DHGF	
COc1ccc(SSc2n[nH]c(-c3ccncc3)n2)cc1	103211488	LSWQXFDRYRJHOJ-UHFFFAOYSA-N	316.411	3.675	50	1	DHGF	
CC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)/C=C/[C@@H](C)Cl	103286497	OTPCQMJVCJWOOB-QGQQYVBWSA-N	324.808	3.763	50	1	DHGF	
CCCc1c(O)ccc2c1O[C@@](C)(C(Cl)Cl)CC2=O	587458764	LEPVRCLFQQNTOR-CQSZACIVSA-N	303.185	3.872	50	1	DHGF	
Cc1cc(C(=O)N/N=C\C(Cl)=C\c2ccccc2)c(C)o1	13114161	YNBUUAMUQIZARO-CAAMVKPLSA-N	302.761	3.892	50	1	DHGF	
COc1ccc(CN(CC(C)C)C(=O)/C=C/[C@H](C)Cl)cc1	103272750	XXSVCSMBIIKWAY-SEIPJRMCSA-N	309.837	3.863	50	1	DHGF	
C/C(=N/NC(N)=O)c1ccccc1Oc1ccc(Cl)cc1	27315016	DHAADAMSPWJPGI-ZDLGFXPLSA-N	303.749	3.525	50	1	DHGF	
O=C(O)CC1CCC2(CC1)OOC1(O2)C2CCCC1CCC2	49802725	SYHLTONILUVNIV-UHFFFAOYSA-N	310.390	3.623	50	1	DHGF	
Cc1ccc(/C(O)=C(\C#N)c2nc(O)c3ccccc3n2)cc1	103544972	SHHKCSCOAJDLKO-PEZBUJJGSA-N	303.321	3.594	50	1	DHGF	
CCCC[C@@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@@]24OO3	169322836	UYVNDCPGEVTENG-PXQKYZCASA-N	324.417	3.565	50	1	DHGF	
C[C@@H](CO)C1=C2[C@@H]3CC=C(C=O)CC(=O)[C@@]3(C)CC[C@]2(C)CC1	238734936	QCQNVTLNEHGTQY-PQTDTLSBSA-N	316.441	3.616	50	1	DHGF	
NCCOCc1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	587245534	VIRLAMJDJUVLFF-UHFFFAOYSA-N	317.283	3.696	50	1	DHGF	
CC[C@H](C)[C@@H]1[C@H]2C=C3[C@H](O)[C@H](C)C[C@H](C)[C@H]3[C@@]1(C)C(=CC=O)O2	2356424785	VLVIMVZGQOTSGT-SAWUGSGASA-N	318.457	3.730	50	1	DHGF	
O=C(NNc1cccc2ncccc12)C12C[C@@H]3CC1C[C@H](C3)C2	101510228	RGOLTNUONPPPTG-HYBWSFCUSA-N	307.397	3.504	50	1	DHGF	
CCOC(=O)O[C@H]1[C@@H](Br)[C@H]2CC[C@@]1(C)C2(C)C	299815681	XNKUKQNZIXMXIQ-KEPMVKOISA-N	305.212	3.748	50	1	DHGF	
O=C(Nc1nc(CN=C=S)cs1)c1ccc(Cl)cc1	27302405	RRAURUKBTAWZFL-UHFFFAOYSA-N	309.803	3.652	50	1	DHGF	
BrC[C@@]12N[C@H](Cc3ccccc31)c1ccccc12	100659927	BTVOSASKHWTPHT-HZPDHXFCSA-N	300.199	3.526	50	1	DHGF	
Nc1ccc(-c2ccc3nc([C@@H](Cl)CCl)[nH]c3c2)cc1N	587007467	DGSNVNYJJGZFNK-JTQLQIEISA-N	321.211	3.913	50	1	DHGF	
COC(C)(C)[C@@H](Br)c1nc2cc(F)cc(F)c2[nH]1	586971040	KVYKPYPQEYBJCU-JTQLQIEISA-N	319.149	3.702	50	1	DHGF	
CC(C)(F)[C@@H](Br)c1nc2cccc([N+](=O)[O-])c2[nH]1	587087681	SOHRLKYFXORNMG-VIFPVBQESA-N	316.130	3.655	50	1	DHGF	
C=C(C)[C@H](Br)C[C@H](Br)/C(C)=C/C=O	28639152	ZFFLWDURCNGKGU-PIOFTHJTSA-N	310.029	3.625	50	1	DHGF	
CN(C)CCN=C1c2ccccc2[C@H]2[C@H](Cl)[C@H]2c2ccccc21	253856341	YGPGEHBNANJJLK-BWTSREIZSA-N	324.855	3.887	50	1	DHGF	
COc1c(CCl)[nH]c2c1c(Br)cc1n[nH]cc12	587620853	IHWIUMOPVVGPPC-UHFFFAOYSA-N	314.570	3.554	50	1	DHGF	
C[C@H](Cl)[C@@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587689118	PUKJHCVWATXZTJ-BFHDXFOESA-N	320.633	3.965	50	1	DHGF	
CCCC[C@@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]42OO3	194906947	UYVNDCPGEVTENG-YEJXPRSCSA-N	324.417	3.565	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1cccc(C#N)c1N=C=O	587900399	OYOQCVJGQGHEQA-UHFFFAOYSA-N	308.724	3.587	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1ccc(N=C=O)c(F)c1	587916531	OCDGJMSSBDCLAC-UHFFFAOYSA-N	301.704	3.855	50	1	DHGF	
Fc1c(F)c(F)c2[nH]c(/C=C\CBr)nc2c1F	586974410	WETDWUPWTYJFMO-UPHRSURJSA-N	309.060	3.527	50	1	DHGF	
CCC=CC=CCCC[C@]1(OC)CC[C@H]([C@@H](C)C(=O)O)OO1	2356524594	LLOXZLMUNVBWGZ-BFYDXBDKSA-N	312.406	3.853	50	1	DHGF	
CC(C)(C)OC(=O)O[C@@H]1CC[C@H]2C[C@@H]3C=C[C@@]2(OO3)C1(C)C	100770693	BFPLMMBEBWHXFA-JRATXPSKSA-N	310.390	3.772	50	1	DHGF	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccc(C#N)cc1	1857610525	XQUOMMBWBQNBPY-LJQANCHMSA-N	323.355	3.930	50	1	DHGF	
CC[C@@H](Br)C(=O)c1coc2cc([N+](=O)[O-])ccc12	587279604	NJMXDZVXPIBBRJ-SNVBAGLBSA-N	312.119	3.697	50	1	DHGF	
CCCCCOC(=O)c1cc2cc(CCl)ccc2oc1=O	1660775	LGUUTJBOXSFZSC-UHFFFAOYSA-N	308.761	3.879	50	1	DHGF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]2(CCl)C(C)(C)C	963612544	SCAIEBKHQLJEDX-PIGZYNQJSA-N	311.853	3.718	50	1	DHGF	
Cc1ccc(C(=O)N/N=C/c2ccc(O)c3ccccc23)cc1	103229983	JDAHRHYPULWGOV-UDWIEESQSA-N	304.349	3.618	50	1	DHGF	
N#CC1=C(N)Oc2cc3c(cc2[C@@H]1c1cccc(Cl)c1)CCN3	1857654272	MSAYSHMFWFMDJX-KRWDZBQOSA-N	323.783	3.526	50	1	DHGF	
CC1(C)[C@H](OC(=O)OC2CCC2)CC[C@@]2(C)C[C@@H]3C=C[C@@]12OO3	100789443	MEQBDNRKGYTEBV-IHETXDGRSA-N	322.401	3.916	50	1	DHGF	
CC(C)(C)c1ccc([C@H]2C[C@@H]2C(=O)N/N=C/c2ccc[nH]2)cc1	314503	SADCRQJOKMCNEX-DTLUWHCESA-N	309.413	3.566	50	1	DHGF	
O=C1CS[C@H](c2c(F)cccc2Cl)N1[C@@H]1CC[C@H]1Cl	253665592	CHMLAWFAOHOIHB-XBURVNOZSA-N	320.216	3.823	50	1	DHGF	
CC[C@@]1(CCl)N[C@H](C)Cc2cc(Br)c(F)cc21	587687846	IWICRWVTZQKQTH-OQPBUACISA-N	320.633	3.967	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cccs1)O2	587413153	MRQRULPASLIXHV-HNNXBMFYSA-N	307.802	3.738	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1nc(CCl)ccc1O	587910661	MLVXVTRILTXKPO-UHFFFAOYSA-N	308.164	3.588	50	1	DHGF	
O=C(N/N=C/c1cccc(F)c1)c1cc2cc(Cl)ccc2[nH]1	1911578933	AUZNKBDCRDYQNP-DJKKODMXSA-N	315.735	3.724	50	1	DHGF	
CN(C)CCOC1=Nc2ccccc2/C(=C/C#N)c2ccccc21	40434471	HXQBGEODWWGTIE-LFIBNONCSA-N	317.392	3.612	50	1	DHGF	
O=C(C[C@@H]1C[C@H]2CC[C@H]1C2)NNc1c(Cl)cncc1Cl	254076639	JMRRIWFHAJMHMO-GUBZILKMSA-N	314.216	3.658	50	1	DHGF	
Cl[C@H]1CCCCCC[C@@]12NCCc1nc3ccccn3c12	962983351	LCKLTRKSEJPTSM-WMLDXEAASA-N	303.837	3.637	50	1	DHGF	
CC[C@@H](C)SSC=CCOC(=O)CC(=O)OC(C)(C)C	2356688639	HPCAZZNSODRLCQ-LLVKDONJSA-N	320.476	3.955	50	1	DHGF	
N#CC1=C2c3ccc(O)cc3C[C@@]2(c2ccccc2)CCC1=O	34633777	OFYSBBHTMBIDCP-HXUWFJFHSA-N	301.345	3.526	50	1	DHGF	
Cc1cc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c2cc1Cl	586908711	UFNJMRYOTFMKNH-UHFFFAOYSA-N	312.712	3.502	50	1	DHGF	
C=C(CC[C@@H](O)c1ccccc1)[C@H]1COC2(CCCC2)OO1	43356611	SFXVBZWAAPEWMZ-IAGOWNOFSA-N	304.386	3.674	50	1	DHGF	
C[C@H](Br)c1nc2ccc(OC(F)(F)F)cc2[nH]1	587009067	UKKXCHDSFGGATR-YFKPBYRVSA-N	309.085	3.917	50	1	DHGF	
Cc1sc2c(c1C)CCN[C@]2(CCl)c1ccc(F)cn1	963008137	JRTUYJYEXMLGDM-OAHLLOKOSA-N	310.825	3.527	50	1	DHGF	
Oc1ccc2c(c1)[C@](CCCCl)(c1cccs1)NCC2	963341597	MYIHRAQKMPPYBX-MRXNPFEDSA-N	307.846	3.862	50	1	DHGF	
O=C(N/N=C/c1ccc[nH]1)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl	84730460	NPTBKVWHIQDEDD-VCCQXKBGSA-N	322.195	3.575	50	1	DHGF	
C[C@H](CO)[C@@H]1OC(C)(C)O[C@@]1(C)CO[Si](C)(C)C(C)(C)C	2356697816	RENXFIFXWACXAM-WWGRRREGSA-N	318.530	3.547	50	1	DHGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C=O)[C@@H](O)CO	2356589449	YKUBJKXDFHYMRG-PNYFIKQUSA-N	320.473	3.654	50	1	DHGF	
N#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc2ccccc2c1	293063	XEUSXKVUTMVUNL-LJQANCHMSA-N	314.344	3.764	50	1	DHGF	
COC(=O)/C=C/C[C@H]1OCCC[C@@H]1O[Si](C)(C)C(C)(C)C	195111172	OBWDWDQVFDYVKG-GIYFRTQOSA-N	314.498	3.675	50	1	DHGF	
CC(C)=CCC[C@H](C)CCN(CCO)COOC(C)(C)C	43261094	UQBVSZIAQPZPOD-INIZCTEOSA-N	301.471	3.758	50	1	DHGF	
O=C(NNc1cccc2ncccc12)C12C[C@H]3CC1C[C@@H](C3)C2	101510225	RGOLTNUONPPPTG-VZBZIDJMSA-N	307.397	3.504	50	1	DHGF	
Cc1cc2nc(CBr)[nH]c2cc1Br	586971810	ZGYATZBVOGQFLL-UHFFFAOYSA-N	303.985	3.529	50	1	DHGF	
COC(C)(C)[C@@H](Br)c1nc2cc(F)c(F)cc2[nH]1	586970729	FLFIQITZDXAOJG-JTQLQIEISA-N	319.149	3.702	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C=O)[C@H]2CC=C(C=O)C[C@H]1O	95486151	UDKRLAJJSYRYRU-GCLMUHHRSA-N	318.457	3.694	50	1	DHGF	biogenic,in-vitro
COC(C)(C)[C@H](Br)c1nc2ccc(F)cc2[nH]1	586971129	MKNIXWIRQPSMKZ-SNVBAGLBSA-N	301.159	3.563	50	1	DHGF	
COc1ccc(C(C#N)=C2C=CC(=NO)c3ccccc32)cc1	1857623466	CYCYSCSRPYPQLM-UHFFFAOYSA-N	302.333	3.878	50	1	DHGF	
O=C(NNc1cccc2ncccc12)C12C[C@@H]3CC1C[C@@H](C3)C2	40980541	RGOLTNUONPPPTG-QCDJMGEHSA-N	307.397	3.504	50	1	DHGF	
COC(C)(C)[C@H](Br)c1nc2ccc(F)c(C)c2[nH]1	586971028	KQLBJTFPYHPXTE-LLVKDONJSA-N	315.186	3.871	50	1	DHGF	
CS(=O)(=O)c1ccc2[nH]c(-c3ccccc3)c(CCl)c2c1	587649685	SABVZJMAKOBATN-UHFFFAOYSA-N	319.813	3.977	50	1	DHGF	
CC(C)=CC[C@H]1C(C)=CC=C(C=O)[C@]1(C)C(=O)C=CC(C)(C)O	2356329236	YXSKMJPPIWBXCW-PXNSSMCTSA-N	316.441	3.947	50	1	DHGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O)C(C=O)=CCO	2356597269	BHXCSUCHIUZBFZ-PNYFIKQUSA-N	320.473	3.654	50	1	DHGF	
CO[C@@H]1O[C@@]2(c3ccc(F)cc3)CC[C@H]3CCCC[C@]31OO2	43815765	RGULPSNGHOQZTB-VZEFYGNVSA-N	308.349	3.652	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	587188430	SJXJWXIRGIBHRT-SOFYXZRVSA-N	309.332	3.679	50	1	DHGF	
COc1ccc(/C(C#N)=C/c2ccc3c(c2)OCCO3)cc1OC	653722429	HXSUXNPZBVLWDS-OQLLNIDSSA-N	323.348	3.539	50	1	DHGF	
CC(C)=CCC[C@@]1(C)CC=C(CO)C(=O)[C@H]2CC(C)=C(C=O)[C@@H]21	14416205	NTTSLVFCLFHQOQ-HQRMLTQVSA-N	316.441	3.782	50	1	DHGF	biogenic,in-vitro
Cc1ccnc2c1CCN[C@]2(Cc1ccccc1)[C@H](C)Cl	963070158	FGDXEWHUNWHVOM-KBXCAEBGSA-N	300.833	3.601	50	1	DHGF	
ClCCN(CCCl)c1ccc(C=Cc2ccncn2)cc1	1857622884	PMPAHJKNTIDFHW-UHFFFAOYSA-N	322.239	3.931	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cc(CCl)ccc1O)O2	587374891	KFFSAZIPPCXBNQ-MRXNPFEDSA-N	317.772	3.728	50	1	DHGF	
CCCCC1(CCCC)C[C@H](C(=O)OC)[C@@](C)(OC)OO1	73199973	DDUNIFXXKUGGLJ-HIFRSBDPSA-N	302.411	3.609	50	1	DHGF	
CC(C=O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C	2356607686	ZWLAVVPCVLMDMY-SLUIBLPYSA-N	316.441	3.903	50	1	DHGF	
C=C[C@](C)(CCC=C(C)C(=O)C=CC(C)(C)OO)OC(C)=O	2356634251	BCZPLJUGHXOZHA-QGZVFWFLSA-N	310.390	3.614	50	1	DHGF	
CC(C)(F)[C@@H](Br)c1nc2c(Cl)ccnc2[nH]1	587086979	KQOWUPPJWUWDJC-ZETCQYMHSA-N	306.566	3.795	50	1	DHGF	
CC[C@@]1(CCl)N[C@@H](C)Cc2cc(Br)c(F)cc21	587687847	IWICRWVTZQKQTH-SDBXPKJASA-N	320.633	3.967	50	1	DHGF	
COc1cc(/C=C(\C#N)c2ccccc2C#N)cc(OC)c1OC	95591664	SOOWRNYVBIGEJO-OVCLIPMQSA-N	320.348	3.648	50	1	DHGF	
CC[C@H](Br)C(=O)c1coc2cc([N+](=O)[O-])ccc12	587279603	NJMXDZVXPIBBRJ-JTQLQIEISA-N	312.119	3.697	50	1	DHGF	
BrC[C@H]1CCc2nc3cccc4c3c(c2C1)CC4	587208325	QAHLKBSSEYSTCF-JTQLQIEISA-N	302.215	3.833	50	1	DHGF	
CO[C@H]1O[C@]2(c3ccc(F)cc3)CC[C@H]3CCCC[C@]13OO2	38153529	RGULPSNGHOQZTB-VJUNAUMWSA-N	308.349	3.652	50	1	DHGF	
N#C/C(=C\c1c(Cl)ncnc1Cl)c1nc2ccccc2[nH]1	73224056	BPQUNVUENPAWNZ-VMPITWQZSA-N	316.151	3.724	50	1	DHGF	
Oc1ccc2c(c1)[C@H](c1ccc(OCCCCl)cc1)NCC2	963328790	IWVBDRKGJJNZJN-SFHVURJKSA-N	317.816	3.635	50	1	DHGF	
C=C1CC[C@](C)(C=CC[C@]2(C)CC[C@@H]([C@@H](C)C(=O)O)OO2)O1	2356802554	SJXXHAQORCUXNT-YQFWSFKMSA-N	310.390	3.606	50	1	DHGF	
O=NN(CCCl)C(=O)N(C1CCCCC1)C1CCCC1	26403638	CHUMIXXPXBXZBA-UHFFFAOYSA-N	301.818	3.906	50	1	DHGF	
CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@]2(C)[C@H](C=O)C(C=O)=CC[C@H]12	238763001	OEXHIFJIFYBGON-CXQPBAHBSA-N	318.457	3.860	50	1	DHGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCCl)N1	587684912	MYSQLTPVJPQYJG-AMIZOPFISA-N	320.633	3.967	50	1	DHGF	
COc1cc(/C=C(\C#N)c2c[nH]c3ccccc23)cc(OC)c1O	653759970	UBKDRFYKGRHZRD-NTUHNPAUSA-N	320.348	3.955	50	1	DHGF	
Cc1ccc(C(=O)N(C)/N=C/c2c(O)ccc3ccccc23)cc1	103237608	HSKGTGOBFXCIPN-FYJGNVAPSA-N	318.376	3.960	50	1	DHGF	
CC(=O)c1ccc2nc([C@@H](Br)C(C)(C)F)[nH]c2c1	587087909	YPXQRCCRZPRXHS-LLVKDONJSA-N	313.170	3.950	50	1	DHGF	
CCO/C(O)=C1\C(C)=NC(S)=C(C#N)[C@H]1c1cccs1	104102741	GAGSGSMFQGCPES-SEVUAYLXSA-N	306.412	3.777	50	1	DHGF	
Clc1cc(Br)cc2nc(CBr)[nH]c12	586970435	ASFZKMUUFITTCX-UHFFFAOYSA-N	324.403	3.874	50	1	DHGF	
COC(=O)c1cccc2nc(/C(C#N)=C\c3ccc(C)cc3)[nH]c12	587187061	BLQTZAATKJJNMZ-UVTDQMKNSA-N	317.348	3.722	50	1	DHGF	
CCOC(=O)C(C)(C)[C@H](O)CCCO[Si](C)(C)C(C)(C)C	197978830	RCZYBRYKLVHTPS-CYBMUJFWSA-N	318.530	3.739	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H](CC=C(C=O)C=O)[C@@H](C=O)CC[C@@H]12	45365732	WFIWPWHLGHNLLJ-VUHPKUFZSA-N	304.430	3.758	50	1	DHGF	
O=C(N/N=C/c1cc(Cl)cc(Cl)c1)c1ccc(F)cc1	103293410	CMKOHKQCJPPQFL-QGMBQPNBSA-N	311.143	3.896	50	1	DHGF	
COc1ccc(/C=C(\C#N)[C@@H](C#N)Cc2ccc(OC)cc2)cc1	85638240	QUPRNMGEDWRDBX-ZKTNYTPDSA-N	318.376	3.993	50	1	DHGF	in-vitro
Cc1ccc([C@@]2(CCl)CC(=O)c3cc(C)cc(N)c3O2)cc1	587372418	LCGQHSAOMISMNV-SFHVURJKSA-N	315.800	3.985	50	1	DHGF	
Cc1cc2[nH]c(/C(C#N)=C/c3ccccc3)nc2cc1[N+](=O)[O-]	587189104	YHWWGJYGUYSBPC-MDWZMJQESA-N	304.309	3.844	50	1	DHGF	
CC(=CCC[C@]1(C)CCC[C@]2(C)[C@H](C=O)C(C=O)=CC[C@H]12)CO	2356684679	WCMOFROWEKZXFO-UAFMIMERSA-N	318.457	3.862	50	1	DHGF	
CC[C@]1(CCl)N[C@@H](C)Cc2cc(Br)c(F)cc21	587687845	IWICRWVTZQKQTH-ISVAXAHUSA-N	320.633	3.967	50	1	DHGF	
COc1cc2nc([C@H](Br)C(C)(C)F)[nH]c2cc1F	587087931	ZAOKEDZRLLJYPK-JTQLQIEISA-N	319.149	3.895	50	1	DHGF	
C=C(c1ccc(Cl)cc1)[C@@H]1CCOC2(CCC(O)CC2)OO1	44146014	BYIIJMASJFPTSZ-CGZBRXJRSA-N	324.804	3.722	50	1	DHGF	
Cc1c(Br)ccc2nc(CBr)[nH]c12	586970432	AQIGZQMBFRFNBO-UHFFFAOYSA-N	303.985	3.529	50	1	DHGF	
C[C@@H](NC(=O)/C(C#N)=C/c1ccc2[nH]ccc2c1)c1ccccc1	1632367	YAKSTXXJGSXXCJ-CRRKTRLDSA-N	315.376	3.952	50	1	DHGF	
C=C[C@@](C)(O)CCC1=C(C)[C@H](O)C[C@@H](Br)C1(C)C	34383168	RLFCUGZZNRXVOD-UMVBOHGHSA-N	317.267	3.574	50	1	DHGF	
CCO[C@@H]1C[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H]1Cl	587499656	MCWTYUIOZKDORK-BPQIPLTHSA-N	320.816	3.686	50	1	DHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@H](Cl)[C@H]2O	238738236	ZVXBOMPWDDRKPP-LMMHAMTPSA-N	306.833	3.827	50	1	DHGF	
Cc1ccc(SSc2n[nH]c(-c3ccncc3)n2)cc1	103209939	TULFUMHEUOKEPK-UHFFFAOYSA-N	300.412	3.975	50	1	DHGF	
COc1ccc(OC)c(Cc2cccc(C=C(C#N)C#N)c2)c1	1857574013	KVLHFQQCWBNWGG-UHFFFAOYSA-N	304.349	3.725	50	1	DHGF	
O=C(NNc1cccc2ncccc12)C12CC3CC(CC(C3)C1)C2	40976279	ZQKFSJQXALUJCS-UHFFFAOYSA-N	321.424	3.894	50	1	DHGF	
Clc1cc2nc(/C=C\CBr)[nH]c2nc1Cl	586973715	NCGNPTLMYRIFLY-UPHRSURJSA-N	306.978	3.673	50	1	DHGF	
CO[C@H]1O[C@@]2(C)OO[C@]13CCCC[C@@H]3C[C@H]2c1ccccc1	101365113	RIOVLBPPTKZPES-FPSMNIFISA-N	304.386	3.770	50	1	DHGF	
N#Cc1cc2nc([C@@H](Cl)CCl)[nH]c2cc1C(F)(F)F	587007566	FZDAZQQZZGSOGS-ZETCQYMHSA-N	308.090	3.972	50	1	DHGF	
CC(C)(F)[C@H](Br)c1nc2cccc([N+](=O)[O-])c2[nH]1	587087671	SOHRLKYFXORNMG-SECBINFHSA-N	316.130	3.655	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1ccccc1)O2	587374584	YWFLCJFNPIIEQQ-KRWDZBQOSA-N	301.773	3.677	50	1	DHGF	
CCC[C@@]1(CCl)c2cc(OC)c(OC)cc2C[C@@H](C)N1C	962618826	CGFLPARPDBVYSY-SJKOYZFVSA-N	311.853	3.814	50	1	DHGF	
C[C@]12CC[C@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC(C=O)=C2O	96900259	WCMPXHXIFVFWEO-MVWRLGRASA-N	312.365	3.509	50	1	DHGF	
C=C[C@@](Br)(CBr)CC[C@H]1OC1(C)C	1856074	XVGUTIOYSVDYGM-SCZZXKLOSA-N	312.045	3.659	50	1	DHGF	
c1ccc([C@H]2OO[C@H]3CCC[C@@](c4ccccc4)(OO2)O3)cc1	253636249	FUDOVENJQRRAAX-BZSNNMDCSA-N	314.337	3.975	50	1	DHGF	
Fc1cc(Br)c2[nH]c([C@@H](Cl)CCl)nc2c1	587007167	BLNXHMADNPDPGN-LURJTMIESA-N	311.969	3.983	50	1	DHGF	
CC(C)(F)[C@@H](Br)c1nc2cncc(Cl)c2[nH]1	587087477	QROMVZNBNXGEMJ-QMMMGPOBSA-N	306.566	3.795	50	1	DHGF	
O=C=Nc1cccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)c1	587279923	UWHGHELQEIETFE-UHFFFAOYSA-N	308.249	3.539	50	1	DHGF	
O=C1CS[C@H](c2c(F)cccc2Cl)N1[C@H]1CC[C@H]1Cl	253665587	CHMLAWFAOHOIHB-LIEFSGRHSA-N	320.216	3.823	50	1	DHGF	
O=C(C[C@H]1C[C@H]2CC[C@H]1C2)NNc1c(Cl)cncc1Cl	254076641	JMRRIWFHAJMHMO-LPEHRKFASA-N	314.216	3.658	50	1	DHGF	
CCCCCCCCOc1ccc(/C=C(\C#N)C(N)=O)cc1	100092500	BGQFWUNAIOPCPY-DTQAZKPQSA-N	300.402	3.818	50	1	DHGF	
COc1ccc(C[C@@H](C#N)C(C#N)=Cc2ccc(O)cc2)cc1	2356698263	PHSASUILHLERKX-KRWDZBQOSA-N	304.349	3.690	50	1	DHGF	
O=[N+]([O-])c1ccc2nc(C(F)(F)F)n(CCCCCl)c2c1	103197559	CJQCHCCJLKIXBA-UHFFFAOYSA-N	321.686	3.982	50	1	DHGF	
CCOc1ccc([C@H]2NCCc3c(C)ccnc32)cc1CCl	963069326	DMTNTIVTOXCLLK-QGZVFWFLSA-N	316.832	3.763	50	1	DHGF	
O=C1[C@@H](Cl)[C@H](c2ccccc2)N1c1ccc(O)c2ncccc12	49050667	MLYZWTJQDFSUHY-RDJZCZTQSA-N	324.767	3.636	50	1	DHGF	
CO[C@H]1O[C@]2(C)OO[C@]13CCCC[C@@H]3C[C@H]2c1ccccc1	43260726	RIOVLBPPTKZPES-ICUGJSFKSA-N	304.386	3.770	50	1	DHGF	
CCO[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H]1Cl	587499674	MCWTYUIOZKDORK-NJAFHUGGSA-N	320.816	3.686	50	1	DHGF	
O=[N+]([O-])c1ccc(N2Cc3ccccc3C[C@H]2CCl)cc1	1772634369	UCYLMFBNDRJABW-INIZCTEOSA-N	302.761	3.765	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@H]1Br)O2	587371078	CUAVQSYWZLJXIN-HIFRSBDPSA-N	324.218	3.619	50	1	DHGF	
CC=C(C)C=CCCC[C@]1(OC)C[C@H](C)[C@@H](CC(=O)O)OO1	2356515536	RVGXWFORWDIYTP-ZMSDIMECSA-N	312.406	3.853	50	1	DHGF	
CCC(CC)[C@@]1(CCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587417374	MBCKUSLLKARNEM-CXAGYDPISA-N	308.805	3.856	50	1	DHGF	
COc1ccc(C=C(C#N)[C@H](C#N)Cc2ccc(OC)cc2)cc1	2356568962	QUPRNMGEDWRDBX-SFHVURJKSA-N	318.376	3.993	50	1	DHGF	
Cc1ccc2c(ccc3nc(/C=C/CBr)[nH]c32)n1	586973744	NRHUNIRCEWJTKW-NSCUHMNNSA-N	302.175	3.828	50	1	DHGF	
CC(C)[C@@H]1CC(C)(C)C[C@]23O[C@]12C[C@H](Br)[C@@]3(C)O	13385983	HKFUCLWAUPZOKZ-ULQWKZLWSA-N	317.267	3.505	50	1	DHGF	biogenic
C[C@]12CC[C@H]3[C@@H](CC=C4C=C(C#N)CC[C@@]43C)[C@@H]1CCC(=O)N2	95554883	FCMDOQOELSWKIA-ORZNMBHWSA-N	310.441	3.878	50	1	DHGF	
O=C(Cl)CCCCC(=O)c1coc2cc([N+](=O)[O-])ccc12	587279588	MTIFSZGSTZFUPE-UHFFFAOYSA-N	309.705	3.850	50	1	DHGF	
C=CCC[C@]1(CBr)CC(=O)c2cc(C)cc(N)c2O1	587375823	UVZQAOPBCVYUEZ-OAHLLOKOSA-N	324.218	3.642	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1cc(F)cc(N=C=O)c1	587916740	QDHGFSFBPZRQFQ-UHFFFAOYSA-N	301.704	3.855	50	1	DHGF	
CC[C@H](C)[C@@H]1[C@H]2C=C3[C@H]([C@@H](C)C[C@@H](C)[C@H]3O)[C@@]1(C)C(=CC=O)O2	2356424786	VLVIMVZGQOTSGT-ZALBWXOQSA-N	318.457	3.730	50	1	DHGF	
CCOC(=O)c1sc(SC#N)c(-c2ccccc2)c1N	54595	GPONMMRIOGPMDN-UHFFFAOYSA-N	304.396	3.747	50	1	DHGF	
O=C(Cc1ccccc1)C(=O)[C@H](Br)c1ccccc1	3844702	KQHRIMHWYMGKFO-OAHLLOKOSA-N	317.182	3.504	50	1	DHGF	biogenic
CCN(CC)C(=S)SSc1ccc(C(=O)O)cc1	49088602	XWTYXQFJVBECBP-UHFFFAOYSA-N	301.458	3.752	50	1	DHGF	
CC(C)(C)C12COC(c3cccc(N=C=S)c3)(OC1)OC2	13649925	YFTFDOFUNFYMMT-UHFFFAOYSA-N	305.399	3.641	50	1	DHGF	
N#CC(C#N)=Cc1ccn(C2CCN(Cc3ccccc3)CC2)c1	36216550	BUGYAANIQPCORQ-UHFFFAOYSA-N	316.408	3.756	50	1	DHGF	
CC(=O)CCCCCc1cccc(NC(=O)NCCCl)c1	29062948	DTRYSFYXPRRQNV-UHFFFAOYSA-N	310.825	3.739	50	1	DHGF	
CN(C)c1ccc(/C=N\NC(=O)CCC2CCCCC2)cc1	103168390	RPAZZBSLEGAVQU-RGEXLXHISA-N	301.434	3.563	50	1	DHGF	
CCOP(=O)(C[C@@H](Cc1ccccc1)N=C=S)OCC	72107451	VTHQFEGRUUAIBV-CQSZACIVSA-N	313.359	3.967	50	1	DHGF	
CCOc1cc(/C(=C\C#N)c2ccc(OC)c(N)c2)ccc1OC	73198850	YGZXJQKMMJKRBV-DHDCSXOGSA-N	324.380	3.640	50	1	DHGF	
CC(C)C1=C2[C@@H]3C[C@H]4O[C@@](O)(C=C4C=O)[C@]3(C)CC[C@@]2(C)C=C1	2356538285	ZFSZXTDXLOPTHF-MSJBJCGKSA-N	314.425	3.548	50	1	DHGF	
O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)NNc1c(Cl)cncc1Cl	101511482	JMRRIWFHAJMHMO-BBBLOLIVSA-N	314.216	3.658	50	1	DHGF	
CCCC[C@@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]42OO3	194906920	UYVNDCPGEVTENG-PKDUHBIBSA-N	324.417	3.565	50	1	DHGF	
C[C@@H](Cl)C[C@]1(c2ccc(F)cc2)NCCc2ccc(O)cc21	963343864	XWAMEEWDXDRKKP-KZULUSFZSA-N	319.807	3.938	50	1	DHGF	
CC[C@@H](O)C=CC=CC=C(C=O)CCCCCCCC(=O)O	2356803930	XOXQBQNGYREKOB-QGZVFWFLSA-N	308.418	3.810	50	1	DHGF	
O=C(CNc1cccc2ccccc12)N/N=C\C=C\c1ccco1	13132533	UIJKQFNYUUOXOV-AJDQWHGVSA-N	319.364	3.660	50	1	DHGF	
C[C@](O)(CCl)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1	28818388	OMYDBYPRNRMFBP-NSHDSACASA-N	322.670	3.541	50	1	DHGF	
CC(C)C1=C2[C@@H]3C[C@H](O)C(C=O)=CC(=O)[C@]3(C)CC[C@]2(C)CC1	5641101	HTEKHSBJKOVLAK-CPLUKWAASA-N	316.441	3.614	50	1	DHGF	biogenic
Cc1ccc(C(=O)N/N=C/c2cc(C(C)(C)C)ccc2O)cc1	49073382	XULAUYZIRUDCLW-UDWIEESQSA-N	310.397	3.762	50	1	DHGF	
C=C(C=O)CC[C@@H]1[C@](C)(O)CC[C@@H]2[C@](C)(C(=O)O)CCC[C@@]12C	14494011	HPHJEGLLMROTGD-BHEBFOIGSA-N	322.445	3.580	50	1	DHGF	biogenic
c1ccc([C@@H]2OO[C@H]3CCC[C@](c4ccccc4)(OO2)O3)cc1	38158843	FUDOVENJQRRAAX-RCCFBDPRSA-N	314.337	3.975	50	1	DHGF	
BrC/C=C\c1nc2ccc(Br)cc2[nH]1	586972615	XSKMONXFAUGRFU-UPHRSURJSA-N	315.996	3.734	50	1	DHGF	
CN(C)c1ccc(/C=N/NC(=O)c2ccccc2)c2ccccc12	13442497	MDBAJHBQNURSRZ-KGENOOAVSA-N	317.392	3.670	50	1	DHGF	
CC(C)=CCC/C(C)=C/[C@@H]1C[C@]1(C=O)[C@@H]1CC=C(C=O)[C@H]1C=O	34316945	JJRGQMNMBLIDMV-ZWWQIMCLSA-N	314.425	3.845	50	1	DHGF	
CC(C)=CCC[C@H](C)C/C=N/NC(=O)CCCCCC(=O)O	95808597	ZSUZMJJSGWFUMA-VUODPORTSA-N	310.438	3.896	50	1	DHGF	
COc1ccc(/C(C)=N/NC(=O)Nc2ccccc2Cl)cc1	103193414	VEIMAXXFQNUOQZ-YBFXNURJSA-N	317.776	3.894	50	1	DHGF	
O=C(N/N=C/c1ccccc1F)c1cc2cc(Cl)ccc2[nH]1	1911586752	JSRHITGQAJDPMS-DJKKODMXSA-N	315.735	3.724	50	1	DHGF	
CC[C@H](C)SSC=CCOC(=O)CC(C)(C)OC(C)=O	2356319453	HKBFTSUDNNHADE-NSHDSACASA-N	320.476	3.955	50	1	DHGF	
CC1(C)[C@H]2CC[C@@]3(C)[C@H](Br)CC[C@@]3(C)[C@H](O)[C@H]21	34295090	ZCKOKDUCNVNJNN-JWAKXMNJSA-N	301.268	3.983	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(CCCCl)O2	587376865	UNDFLRGDXPZHGK-CQSZACIVSA-N	302.201	3.539	50	1	DHGF	
COc1cc2nc(/C=C/CBr)[nH]c2cc1Cl	586974139	RFHLKKPVTJFHND-NSCUHMNNSA-N	301.571	3.633	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1ccc(F)cc1)O2	587384714	NMZPFFJDXLPBGN-KRWDZBQOSA-N	319.763	3.816	50	1	DHGF	
N#CC1=C2c3ccc(O)cc3C[C@]2(c2ccccc2)CCC1=O	34633776	OFYSBBHTMBIDCP-FQEVSTJZSA-N	301.345	3.526	50	1	DHGF	
C[C@H](Br)c1nc2cc(Br)cc(F)c2[nH]1	587007676	COIPZTCKXHRMOW-BYPYZUCNSA-N	321.975	3.920	50	1	DHGF	
CN(C)CCN=C1c2ccccc2[C@H]2C(Cl)[C@H]2c2ccccc21	27077470	YGPGEHBNANJJLK-DFNIBXOVSA-N	324.855	3.887	50	1	DHGF	
CC(C)(F)[C@@H](Br)c1nc2cc3cn[nH]c3cc2[nH]1	587086923	JCOZWJVRTNWKKQ-JTQLQIEISA-N	311.158	3.623	50	1	DHGF	
N#C/C(=C\c1ccccc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3	587187193	DNSUXVRVNLQBIJ-RIYZIHGNSA-N	314.348	3.512	50	1	DHGF	
CC(C)(C)c1ccc([C@@H]2C[C@H]2C(=O)N/N=C/c2ccc[nH]2)cc1	13545065	SADCRQJOKMCNEX-VJNOGQACSA-N	309.413	3.566	50	1	DHGF	
C/C=C(C)/C=C/CCC[C@@]1(OC)C[C@H](C)[C@@H](CC(=O)O)OO1	85640502	RVGXWFORWDIYTP-MWMWAUDHSA-N	312.406	3.853	50	1	DHGF	
C/C(=N\NC(=O)[C@@H]1C[C@H]1c1ccccc1)c1cccc(C)c1C	96934884	NWLWYGWIJCPAGJ-CDDVYSJNSA-N	306.409	3.947	50	1	DHGF	
CCCCc1ccc(Oc2ccc(/C=N/NC(N)=O)cc2)cc1	27315807	QHHNPWFINUFKGI-DEDYPNTBSA-N	311.385	3.824	50	1	DHGF	
C=C(C)[C@H](Br)C[C@@H](Br)C(C)=CC=O	2356726872	ZFFLWDURCNGKGU-NXEZZACHSA-N	310.029	3.625	50	1	DHGF	
O=C(N/N=C1\CCCC2=C1[C@@H]1CCCC[C@H]1N2)Nc1ccccc1	40766851	SPTAYUAIHXKACJ-MYKXQOSBSA-N	324.428	3.764	50	1	DHGF	
CC1=C(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(O)CCCC2=N1	104072547	NHLYHSCJHBBOFO-MRXNPFEDSA-N	309.325	3.927	50	1	DHGF	
COc1c(O)cc2c3c(ccc(-c4ccccc4)c13)C(=O)OC2=O	42921569	GVBJAQUCCACYEW-UHFFFAOYSA-N	320.300	3.532	50	1	DHGF	
C=C1COOC2(CCC(Cc3ccc(F)cc3)CC2)OOC1	43606313	ZZWRBKRDYJXXNX-UHFFFAOYSA-N	308.349	3.721	50	1	DHGF	
CC/C=C/C=C/CCC[C@]1(OC)CC[C@@H]([C@@H](C)C(=O)O)OO1	85772502	LLOXZLMUNVBWGZ-WKRHOMETSA-N	312.406	3.853	50	1	DHGF	
IC[P+]1(c2ccccc2)CCCC1	73279942	WQUWKLQGUKUGPG-UHFFFAOYSA-N	305.119	3.516	50	1	DHGF	
O=C(NCCCl)Nc1cccc(OCc2ccccc2)c1	40917243	WIQKQGHHKJREJH-UHFFFAOYSA-N	304.777	3.626	50	1	DHGF	
COc1ccc2c(c1)c(/C(C#N)=C/c1cccnc1)cn2C(C)=O	653768338	CDFDOYUTJLRZOX-OVCLIPMQSA-N	317.348	3.769	50	1	DHGF	
C[Si](C)(C)O[C@@H]1c2[nH]c3ccccc3c2CN2C(=O)CC[C@@H]12	195517728	WZRKREYZTTURKG-YOEHRIQHSA-N	314.461	3.565	50	1	DHGF	
[C-]#[N+][C@]1(C)O[C@@H]1[C@H](O)CCCCCCCCCCCC(=O)O	215025210	CPFRNLPNIWVHAU-DJIMGWMZSA-N	311.422	3.757	50	1	DHGF	
BrCCCCc1nc2cnc3ccccc3c2[nH]1	586972426	QPIPCTYALDCGHA-UHFFFAOYSA-N	304.191	3.829	50	1	DHGF	
CCOC[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587499895	WLAWZWGRXQGJOC-QGZVFWFLSA-N	308.805	3.545	50	1	DHGF	
CC1(C)[C@@H](OC(=O)OC2CCC2)CC[C@]2(C)C[C@@H]3C=C[C@@]12OO3	100789447	MEQBDNRKGYTEBV-LBTBCDHLSA-N	322.401	3.916	50	1	DHGF	
Clc1cc(Br)c2[nH]c(CBr)nc2c1	586970821	HNJQFBSQZGRMLV-UHFFFAOYSA-N	324.403	3.874	50	1	DHGF	
CC[C@H](C)[C@H]1C=C[C@@]23O/C(=C/C=O)[C@]1(C)[C@H]2[C@H](C)C[C@H](C)[C@H]3O	205399454	IHGAEHWJSSLSRR-BKYRNTFDSA-N	318.457	3.730	50	1	DHGF	
C[C@H](Cl)C[N@@+](C)(Cc1ccccc1[N+](=O)[O-])C[C@@H](C)Cl	253633327	KRYAAKUROZUYRW-FVGIMDHTSA-N	320.240	3.796	50	1	DHGF	
C=C[C@@]1(CBr)CC[C@@H](C(C)(C)Br)O1	5715098	ZJARJNJKVYTJLZ-WPRPVWTQSA-N	312.045	3.659	50	1	DHGF	
Cc1cc(C)c(NC(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c(C)c1	40498143	ZOYSLPZNUAYMBX-OVCLIPMQSA-N	322.364	3.569	50	1	DHGF	
CC(C=O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@]12C	2356607683	ZWLAVVPCVLMDMY-ITKAJJHTSA-N	316.441	3.903	50	1	DHGF	
C[C@]1(Cl)C[C@]2(C)O[C@]2(/C=C/Cl)C[C@H]1Br	34549248	WBXHOGVKFYXMBX-QRSKOWNHSA-N	300.023	3.821	50	1	DHGF	
Cc1nc2[nH]c([C@@H](Cl)CCl)nc2cc1Br	587008989	UFDJETRPEKMOTM-LURJTMIESA-N	308.994	3.548	50	1	DHGF	
CCCc1c(O)ccc2c1O[C@@](C)(/C(C#N)=C/OCC)CC2=O	587466588	AKNQXFGBHQDDFO-IENJSVCTSA-N	315.369	3.513	50	1	DHGF	
COc1ccc([C@@]23CC[C@H]4CCCC[C@]4(OO2)[C@@H](OC)O3)cc1	43443200	QJLKKKNUYRCZEL-BVPBIZIASA-N	320.385	3.522	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@@H]1Br)O2	587371077	CUAVQSYWZLJXIN-DZGCQCFKSA-N	324.218	3.619	50	1	DHGF	
C[C@H](Cl)[C@@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587543443	KMQBPMJDIXTSKZ-RMLVOYDJSA-N	318.756	3.740	50	1	DHGF	
CCCCC=C(c1ccccc1)N(CCOC)C(=O)CCl	1857626556	SRVUFGINSXGICQ-UHFFFAOYSA-N	309.837	3.932	50	1	DHGF	
COc1ccc(CN(CC(C)C)C(=O)/C=C/[C@@H](C)Cl)cc1	103272748	XXSVCSMBIIKWAY-AZWQULSGSA-N	309.837	3.863	50	1	DHGF	
CC(C)C1=C2[C@@H]3C[C@H]4O[C@@](O)(C=C4C=O)[C@@]3(C)CC[C@@]2(C)C=C1	2356538286	ZFSZXTDXLOPTHF-NXHKRRBXSA-N	314.425	3.548	50	1	DHGF	
O=C(N/N=C/c1ccccc1O)c1ccc(-c2ccc(F)cc2)o1	71331447	RRJFQIRPBGWLDQ-RGVLZGJSSA-N	324.311	3.555	50	1	DHGF	
Cc1ccc([C@]2(CCl)CC(=O)c3cc(C)cc(N)c3O2)cc1	587372416	LCGQHSAOMISMNV-GOSISDBHSA-N	315.800	3.985	50	1	DHGF	
Clc1cccc(-c2noc(CCCBr)n2)c1	1247906353	GBCYNQGVWFTREB-UHFFFAOYSA-N	301.571	3.718	50	1	DHGF	
CC1=C[C@@H](OC=C(C=O)C=CC2=C(C)CCCC2(C)C)OC1=O	2356706562	LFLCTJPNVBWOOI-KRWDZBQOSA-N	316.397	3.998	50	1	DHGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCl)N1	587684914	MYSQLTPVJPQYJG-OQPBUACISA-N	320.633	3.967	50	1	DHGF	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1cccc(C#N)c1	1857573953	WYJRTCSRJMUVRR-LJQANCHMSA-N	323.355	3.930	50	1	DHGF	
C=C(CO)C[C@H](/C=C(\C)CC/C=C(\C)CCl)OC(C)=O	5809859	HNVFPCPYQLPCHE-WJAHOXSFSA-N	300.826	3.768	50	1	DHGF	
COc1cc2c3c(c1)O[C@](CCl)(c1ccccc1)[C@@H](C2)C3=O	587419745	ZFVFQXBKWIDMIO-KBXCAEBGSA-N	314.768	3.577	50	1	DHGF	
CC(C=CC=C(C)C=CC1=C(C)C(=O)[C@@H](O)CC1(C)C)=CC=O	2356706972	XRPYWYMJSQASNT-SFHVURJKSA-N	314.425	3.867	50	1	DHGF	
BrC/C=C/c1nc2ccc(Br)cc2[nH]1	586972614	XSKMONXFAUGRFU-OWOJBTEDSA-N	315.996	3.734	50	1	DHGF	
O=[N+]([O-])c1ccc(N2Cc3ccccc3C[C@@H]2CCl)cc1	1772634370	UCYLMFBNDRJABW-MRXNPFEDSA-N	302.761	3.765	50	1	DHGF	
O=Cc1ccccc1OP(=O)(c1ccccc1)c1ccccc1	3181315	UHDXIDNSFVPMQO-UHFFFAOYSA-N	322.300	3.807	50	1	DHGF	biogenic
CC(/C=C/[C@H](Cl)[C@@](C)(Cl)CBr)=C\C=O	28639160	SGOCPOPBYBKLBI-UWIRNUEFSA-N	300.023	3.688	50	1	DHGF	
Cc1ccc(/N=N/N(C)C(=O)NCCc2ccc(O)cc2)cc1	43078736	XJSSNDRDSVARED-FMQUCBEESA-N	312.373	3.583	50	1	DHGF	
C=C(C)[C@@H]1CC=C(C)[C@H](Br)CCC2=C[C@@H]1OC2=O	1857572412	KKTZPJZEQQPXSE-MJBXVCDLSA-N	311.219	3.924	50	1	DHGF	
CC(C)(C)c1ccc(CCC(=O)N/N=C/c2ccc(O)cc2)cc1	1857753485	QNXCQTYKTGVLTC-KGENOOAVSA-N	324.424	3.773	50	1	DHGF	
CC(C)=CCC[C@H](C)[C@H]1CC[C@]2(C)[C@@H](O)CC=C(C=O)[C@]12C=O	238765258	LJRDSTMUBCLQEO-ABHMUUKNSA-N	318.457	3.860	50	1	DHGF	
N#CC[C@H](CC(=O)Oc1ccc([N+](=O)[O-])cc1)c1ccccc1	43409050	NDFGGUUZFLCJMN-CQSZACIVSA-N	310.309	3.588	50	1	DHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@@H]3[C@H]1CC(C=O)=C2O	253640149	WCMPXHXIFVFWEO-DZASIIFFSA-N	312.365	3.509	50	1	DHGF	in-vivo
CC(C)c1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])s2)cc1	28873356	JNNZUEIDSBDFJT-CXUHLZMHSA-N	317.370	3.544	50	1	DHGF	
C/C(=N/NC(=O)CNc1cccc2ccccc12)c1ccccc1	13114941	PRRXPNCEAMDEJK-JCMHNJIXSA-N	317.392	3.792	50	1	DHGF	
Cc1ccc(/C=C(\C#N)c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1	587187877	MGCVTQQINFXCKH-WUXMJOGZSA-N	319.755	3.856	50	1	DHGF	
COc1ccc(/C(C#N)=C2/C=CC(=NO)c3ccccc32)cc1	263590909	CYCYSCSRPYPQLM-ATOJKVCKSA-N	302.333	3.878	50	3	DHGF	
CO[C@H]1O[C@@]2(C)OO[C@@]13CCCC[C@@H]3C[C@H]2c1ccccc1	44005572	RIOVLBPPTKZPES-RSJGLCBASA-N	304.386	3.770	50	1	DHGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc(C(=O)O)cc3[nH]2)cc1	587187550	IMBPSIRYBWHELK-RIYZIHGNSA-N	303.321	3.634	50	1	DHGF	
C[C@H](Cl)[C@]1(C)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587543439	KMQBPMJDIXTSKZ-NCHVAJSOSA-N	318.756	3.740	50	1	DHGF	
CC(/C=C/[C@@H](Cl)[C@](C)(Cl)CBr)=C\C=O	28639162	SGOCPOPBYBKLBI-WRGKMXRBSA-N	300.023	3.688	50	1	DHGF	
C[C@]12CC[C@H]3c4ccc(O)cc4C(=O)C[C@@H]3[C@@H]1CC(C=O)=C2O	96900257	WCMPXHXIFVFWEO-PWDMQXDWSA-N	312.365	3.509	50	1	DHGF	
CC[C@@H](O)C=CC=CC=C(C=O)CC=CCCCCC(=O)O	2356823924	GQEIJMLBJIHDFJ-QGZVFWFLSA-N	306.402	3.586	50	1	DHGF	
O=[N+]([O-])c1ccc2c(c1)nc(C(F)(F)F)n2CCCCCl	103197561	OEKAVIGGPBEZSX-UHFFFAOYSA-N	321.686	3.982	50	1	DHGF	
COC(=O)N/N=C\c1ccc(-c2cc(Cl)cc(Cl)c2)o1	13110374	DXOCXLQDKQTJNK-APSNUPSMSA-N	313.140	3.943	50	1	DHGF	
CCO/C(O)=C1\C(C)=NC(S)=C(C#N)[C@@H]1c1cccs1	104102745	GAGSGSMFQGCPES-SLQMCABGSA-N	306.412	3.777	50	1	DHGF	
N#C/C(=C\c1ccccc1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587186967	BRMLNUDYNAIQRL-IZZDOVSWSA-N	308.272	3.674	50	1	DHGF	
CC[C@H](C)[C@@H]1C=C[C@@]23OC(=CC=O)[C@@]1(C)[C@@H]2[C@H](C)C[C@@H](C)[C@H]3O	2356626038	IHGAEHWJSSLSRR-OHQDPTGISA-N	318.457	3.730	50	1	DHGF	
CN1/C(=C(/C#N)c2ccnc(Cl)n2)Sc2ccccc21	13647682	PIYXPSVUEHFFRH-UKTHLTGXSA-N	300.774	3.564	50	1	DHGF	
CC/C(=N/NC(N)=O)c1ccccc1Oc1ccc(Cl)cc1	27319154	QSDROMKVRDCIAL-RGEXLXHISA-N	317.776	3.915	50	1	DHGF	
COC(C)(C)[C@H](Br)c1nc2cc(F)cc(F)c2[nH]1	586971041	KVYKPYPQEYBJCU-SNVBAGLBSA-N	319.149	3.702	50	1	DHGF	
C[C@H](Br)c1nc2cc(F)cc(Br)c2[nH]1	587009300	ZFBALWMNTWTVSX-BYPYZUCNSA-N	321.975	3.920	50	1	DHGF	
CC[C@H](O)C=CC=CC=C(C=O)CCCCCCCC(=O)O	2356803929	XOXQBQNGYREKOB-KRWDZBQOSA-N	308.418	3.810	50	1	DHGF	
NC(=O)N/N=C\c1cc(Cl)ccc1Nc1cccc(Cl)c1	34093189	XCCAIRNOSMEAMY-LSCVHKIXSA-N	323.183	3.739	50	1	DHGF	
CC(C)CN(Cc1ccc(C#N)cc1)C(=O)/C=C/[C@H](C)Cl	103288118	BOVMTMZFXUMNPZ-MDDUGHTDSA-N	304.821	3.726	50	1	DHGF	
Fc1cc(Br)c2[nH]c([C@H](Cl)CCl)nc2c1	587007188	BLNXHMADNPDPGN-ZCFIWIBFSA-N	311.969	3.983	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@@H]3C[C@@H](C(C=O)=CCO)O[C@@]3(C)CC[C@H]12	2356765797	PFNQAMJQPRENKC-NDLGOLERSA-N	320.473	3.894	50	1	DHGF	
CCOc1ccc2c(=O)cc(CC)oc2c1CBr	82153375	WDMLASSMUCZXCG-UHFFFAOYSA-N	311.175	3.649	50	1	DHGF	
N#Cc1cccc(NP(=O)(c2ccccc2)c2ccccc2)c1	95595441	MHWRRDSOPZFGOJ-UHFFFAOYSA-N	318.316	3.899	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1	587186993	AFRCYXYIJXFXGY-QHIITQONSA-N	317.352	3.659	50	1	DHGF	
CC[C@@]1(CCl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587546879	YLVFLSHSOPLYKL-PBHICJAKSA-N	318.756	3.741	50	1	DHGF	
CO[C@H]1O[C@@]2(C)OO[C@@]13CCCC[C@@H]3C[C@@H]2Cc1ccccc1	44005047	RIEYSLAUMVQYDL-HVMFNXBNSA-N	318.413	3.845	50	1	DHGF	
C=C1C[C@]2(CCCc3ccccc3[C@H]2Br)OC1=O	1911572738	LDZFBYOFVDCPGP-HIFRSBDPSA-N	307.187	3.701	50	1	DHGF	
CCOC[C@H]1C(C#N)=C(N)Oc2ccc(-c3ccccc3)cc21	42921640	KQPQTDRWYJXLEM-QGZVFWFLSA-N	306.365	3.560	50	1	DHGF	
O=C(CCCBr)c1coc2cc([N+](=O)[O-])ccc12	587279601	NEBBCUKKJMIYJY-UHFFFAOYSA-N	312.119	3.699	50	1	DHGF	
COc1cc2c3c(c1)O[C@@H](c1ccc(CCl)cc1)[C@@H](C2)C3=O	587420055	GESONQRZGWFUBL-KSSFIOAISA-N	314.768	3.923	50	1	DHGF	
COc1cc2c3c(c1)O[C@]1(CCCCC[C@@H]1Cl)[C@@H](C2)C3=O	587421565	QAKXXRCZEBEWHI-RVSPLBMKSA-N	306.789	3.753	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@H](C(C=O)=CCO)C[C@@H]12	2356765798	PFNQAMJQPRENKC-PNDFQMOFSA-N	320.473	3.894	50	1	DHGF	
C[C@H](Cl)[C@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587543411	KMQBPMJDIXTSKZ-IXBGWNDUSA-N	318.756	3.740	50	1	DHGF	
FC(F)(F)Oc1cccc2nc(/C=C\CBr)[nH]c12	586973545	LENUCGHNRLAKPV-DJWKRKHSSA-N	321.096	3.870	50	1	DHGF	
COC(=O)c1ccc2nc(/C(C#N)=C\c3ccc(C)cc3)[nH]c2c1	587187589	JCDDXNZQCAESDK-DHDCSXOGSA-N	317.348	3.722	50	1	DHGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C=O)[C@@H](O)CO	2356589447	YKUBJKXDFHYMRG-AJYBTWMASA-N	320.473	3.654	50	1	DHGF	
O=C(NN=C1[C@@H]2CC3C[C@@H]1CC(Cl)(C3)C2)c1cccs1	100496907	CUEIPMSFHWBZPX-YJVGMPMCSA-N	308.834	3.651	50	1	DHGF	
C[C@H](Br)c1nc2cccc(Br)c2[nH]1	587007596	ASPAJQJJVXKCQM-YFKPBYRVSA-N	303.985	3.781	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1ccc(F)cc1)O2	587384715	NMZPFFJDXLPBGN-QGZVFWFLSA-N	319.763	3.816	50	1	DHGF	
CC(=CC=O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](O)C(=O)C[C@]12C	2356740930	UUEMHYJUQLXVQF-PHXBYCTMSA-N	318.457	3.860	50	1	DHGF	
COc1ccc2nc([C@H](Br)C(C)(C)F)[nH]c2c1	587086968	KMSMTXBBHVPUOU-JTQLQIEISA-N	301.159	3.756	50	1	DHGF	
C#CC[C@@H]1CCCCC12OOC1(CCCC[C@@H]1CC#C)OO2	43938833	PMGCGIUODUHCMW-OQSMONGASA-N	304.386	3.716	50	1	DHGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@@H](O)C(C=O)=CCO	2356597268	BHXCSUCHIUZBFZ-JRBPQWBISA-N	320.473	3.654	50	1	DHGF	
CCOc1ccc(NC(=O)N/N=C/c2ccccc2Cl)cc1	103198198	FXHBUJZEERYXON-WOJGMQOQSA-N	317.776	3.894	50	1	DHGF	
CCCC[C@@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@@]24OO3	169322840	UYVNDCPGEVTENG-ADVZIQNASA-N	324.417	3.565	50	1	DHGF	
C[C@@H](O)[C@H](N)c1nc2ccc(S(F)(F)(F)(F)F)cc2[nH]1	1857581176	CSURBIHLCQFKIF-ANLVUFKYSA-N	317.283	3.601	50	1	DHGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCl)N1	587690049	YYXVVYGRIFUMOI-JMCQJSRRSA-N	306.606	3.576	50	1	DHGF	
CCC=CC=CCCC[C@]1(OC)CC[C@H]([C@H](C)C(=O)O)OO1	2356524597	LLOXZLMUNVBWGZ-ZMSDIMECSA-N	312.406	3.853	50	1	DHGF	
COc1cncc(/C=C(\C#N)c2c[nH]c3cc(OC)ccc23)c1	224010909	BNIKUIPKSYWAGB-WLRTZDKTSA-N	305.337	3.644	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C=O)[C@H](O)CC(C=O)=CC[C@H]21	257551889	UDKRLAJJSYRYRU-UNNPPQAFSA-N	318.457	3.694	50	1	DHGF	endogenous,in-man
CC[C@H](C)SSC=CCOC(=O)CC(=O)OC(C)(C)C	2356688640	HPCAZZNSODRLCQ-NSHDSACASA-N	320.476	3.955	50	1	DHGF	
CC(C)=CCC[C@]1(C)CC[C@@H](O)[C@]2(C)[C@H](C=O)C(C=O)=CC[C@H]21	34466565	NHYBPWAMQZZGHQ-USYVTKNRSA-N	318.457	3.860	50	1	DHGF	
CO[C@]1(c2ccc([N+](=O)[O-])cc2)C=CC2(CCCCC2)OO1	38158563	IOXGCFKOLXHVQN-MRXNPFEDSA-N	305.330	3.615	50	1	DHGF	
CC#C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	73351196	LFHPGQDXWNQGTQ-UHFFFAOYSA-N	301.349	3.961	50	1	DHGF	
CC=CC=CCCCCC[C@@]1(OC)CC[C@@H](CC(=O)O)OO1	2356808309	YQNUVMLWQJAAOZ-RDJZCZTQSA-N	312.406	3.997	50	1	DHGF	
C/C(=N\NC(=O)c1ccccc1)c1ccc(-n2cccc2)cc1	103224066	CBBIJKJKJSKQMN-HMMYKYKNSA-N	303.365	3.631	50	1	DHGF	
CCO[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@@H]1Cl	587499675	MCWTYUIOZKDORK-NXHRZFHOSA-N	320.816	3.686	50	1	DHGF	
C/C(=C\CC[C@]1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@H]12)CO	14689242	WCMOFROWEKZXFO-YDBDHNPGSA-N	318.457	3.862	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@H]1CC[C@@]1(C=O)[C@@H](O)CC(C=O)=CC[C@@H]12	85797073	UDKRLAJJSYRYRU-NDLGOLERSA-N	318.457	3.694	50	1	DHGF	in-man
CCO/C(O)=C1\C(C)=NC(S)=C(C#N)[C@H]1c1ccsc1	104077897	XLJHDNUWFQWGAS-SLQMCABGSA-N	306.412	3.777	50	1	DHGF	
C#CC=CC[C@H](Cl)[C@@H]1C[C@@H]2OC(C)(C)O[C@@H]2C=C[C@@H](CC)O1	2356774156	RSWOZFQIXHUZTF-ALYAQQCSSA-N	324.848	3.817	50	1	DHGF	
O=C1C[C@@](CCl)(c2cocn2)Oc2c1ccc1c2CCCC1	587497829	LBGNWPCQYZSGLA-QGZVFWFLSA-N	317.772	3.653	50	1	DHGF	
CC(C)CN(CC(C)C)c1ccc(/C=C(\C#N)C(=O)O)cc1	205336316	OGFXLFTUQIXIEM-CXUHLZMHSA-N	300.402	3.797	50	1	DHGF	
CC1(C)[C@@H](OC(=O)OC2CCC2)CC[C@@]2(C)C[C@@H]3C=C[C@]12OO3	253671856	MEQBDNRKGYTEBV-USJZOSNVSA-N	322.401	3.916	50	1	DHGF	
CC(C=C[C@@H](Cl)[C@@](C)(Cl)CBr)=CC=O	2356619057	SGOCPOPBYBKLBI-ZJUUUORDSA-N	300.023	3.688	50	1	DHGF	
Fc1c(Br)ccc2nc([C@H](Cl)CCl)[nH]c12	587007543	FNNXCIAGAMGROQ-RXMQYKEDSA-N	311.969	3.983	50	1	DHGF	
COc1ccc(SSc2n[nH]c(-c3cccnc3)n2)cc1	103208515	CGZQOPQNWPTCBP-UHFFFAOYSA-N	316.411	3.675	50	1	DHGF	
CC[C@@H](O)/C=C/C=C/C=C(\C=O)C/C=C/CCCCC(=O)OC	238783445	NKFJLHZYNGKKEZ-CZOOZFDHSA-N	320.429	3.675	50	1	DHGF	
Cc1c(Br)cnc2[nH]c([C@H](Cl)CCl)nc12	587006954	ADPOPIQFKYHTPZ-ZCFIWIBFSA-N	308.994	3.548	50	1	DHGF	
C=C(c1ccc(Cl)cc1)[C@H]1CCOC2(CCC(O)CC2)OO1	44146017	BYIIJMASJFPTSZ-AQFXKWCLSA-N	324.804	3.722	50	1	DHGF	
Cc1ccc([C@H](Br)CN(C)C)cc1Br	169345672	FINFLZQCLAJBJR-LLVKDONJSA-N	321.056	3.755	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@@H]3C(=O)C=C(C=O)[C@H]([C@H]4CO4)[C@H]3CC[C@H]12	238762274	TVRIEWDGXOOYEH-UPXOJSORSA-N	316.441	3.568	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1ccc(C(=O)Cl)nc1	587908476	XJJWPDWHCISRPX-UHFFFAOYSA-N	306.148	3.522	50	1	DHGF	
CO[C@@H]1O[C@]2(c3ccc(F)cc3)CC[C@H]3CCCC[C@@]31OO2	38153524	RGULPSNGHOQZTB-BASLNEPJSA-N	308.349	3.652	50	1	DHGF	
CC1=CC[C@@H]([C@@]2(C)OC(C)(C)[C@H](Br)C[C@H]2O)CC1	166789599	WSYGUXYIITXMIS-RGCMKSIDSA-N	317.267	3.815	50	1	DHGF	
CC[C@H](C)[C@@H]1C=C[C@@]23OC(=CC=O)[C@@]1(C)[C@@H]2[C@H](C)C[C@@H](C)[C@@H]3O	2356626039	IHGAEHWJSSLSRR-YKCAYRHHSA-N	318.457	3.730	50	1	DHGF	
O=C(Nc1ccc(OC(F)(F)[C@H](F)Cl)cc1)C(F)(F)F	2471136	PKGLGHTTZUJLMM-ZETCQYMHSA-N	321.604	3.693	50	1	DHGF	
CC[C@]1(CCl)c2cccc(Br)c2CCN1C	963289628	PHDTVDYDXVGIHW-ZDUSSCGKSA-N	302.643	3.781	50	1	DHGF	
O=[N+]([O-])c1ccc2c(c1)nc(C(F)(F)F)n2CCCCl	103197557	WQQASVBILIRUMQ-UHFFFAOYSA-N	307.659	3.592	50	1	DHGF	
CC(C)C1=C2[C@@H]3C[C@H]4O[C@@](O)(C=C4C=O)[C@]3(C)CC[C@]2(C)CC1	2356565655	GKBGUWADNOULOP-ZRSLWSEBSA-N	316.441	3.772	50	1	DHGF	
CC[C@]1(CCl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587546880	YLVFLSHSOPLYKL-RHSMWYFYSA-N	318.756	3.741	50	1	DHGF	
CC(C)(C)c1cccc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12	586906639	OSKOZTSNBOUKOP-UHFFFAOYSA-N	320.348	3.838	50	1	DHGF	
Cc1ccc(CSCC(=O)N/N=C\c2sccc2C)cc1	13111422	HZEUBQRRTOFTQI-MFOYZWKCSA-N	318.467	3.748	50	1	DHGF	
CC(C)[C@]1(OO)CC[C@@](C)(N=C=S)[C@H]2CC[C@](C)(O)C=C21	199754914	RNTDOFFXRNYXPF-ARLBYUKCSA-N	311.447	3.614	50	1	DHGF	
CCCC[C@H]1C(=O)O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3	195293515	UYVNDCPGEVTENG-CBNRLADKSA-N	324.417	3.565	50	1	DHGF	
C/C(=N\NC(=O)c1ccc(C)cc1)c1ccc(-n2cccc2)cc1	103224068	YCNCTYRTDHRRPU-LTGZKZEYSA-N	317.392	3.940	50	1	DHGF	
CN1/C(=C(\C#N)C(=O)c2ccccc2Cl)Nc2ccccc21	104011637	GQYQILSDMSHAHQ-SFQUDFHCSA-N	309.756	3.820	50	3	DHGF	
CC(C)(F)[C@@H](Br)c1nc2ccnc(Cl)c2[nH]1	587087487	QXQGGVUWPFDIGN-ZETCQYMHSA-N	306.566	3.795	50	1	DHGF	
CC[C@@H](O)C=CC=CC=C(C=O)CC=CCCCCC(=O)OC	2356524756	NKFJLHZYNGKKEZ-GOSISDBHSA-N	320.429	3.675	50	1	DHGF	
Cc1nc(SSc2ccc(Br)cc2)n[nH]1	103213041	JWAYRMUBDWOPKV-UHFFFAOYSA-N	302.222	3.675	50	1	DHGF	
COc1cc(O)cc2c1C(=O)OO[C@H](C)CCCCC/C=C\2	169292549	YEQAQFUAXUIKFB-ZVTBTPLYSA-N	306.358	3.855	50	1	DHGF	
CC1(C)[C@H](OC(=O)OC2CCC2)CC[C@@]2(C)C[C@H]3C=C[C@@]12OO3	194982760	MEQBDNRKGYTEBV-KJWYOANISA-N	322.401	3.916	50	1	DHGF	
C[C@H](Br)c1nc2ccc(Br)cc2[nH]1	587009208	XFRJQJXMRZSOSW-YFKPBYRVSA-N	303.985	3.781	50	1	DHGF	
Cc1ccc(/C=C(\C#N)c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1	587187598	JFILDGBNMXRGHT-WUXMJOGZSA-N	322.299	3.983	50	1	DHGF	
CO[C@H]1O[C@@]2(C)OO[C@]13CCCC[C@@H]3C[C@H]2Cc1ccccc1	101388262	RIEYSLAUMVQYDL-GFEQUFNTSA-N	318.413	3.845	50	1	DHGF	
CCc1ccc(C(=O)NN(C(=O)CCC(C)C)C(C)(C)C)cc1	34532949	LSHSSECBJWUPOG-UHFFFAOYSA-N	318.461	3.957	50	1	DHGF	
Cc1ccc(/C=C(\C#N)c2nc3cccc(C(=O)O)c3[nH]2)cc1	587188254	QGXRHYAFJABOAC-UKTHLTGXSA-N	303.321	3.634	50	1	DHGF	
Clc1cnc2[nH]c(/C=C\CBr)nc2c1Cl	586974728	YTECOMFNXAGICL-UPHRSURJSA-N	306.978	3.673	50	1	DHGF	
C[C@H]1C[C@H](O)[C@H](C)[C@]23CC[C@@]2(C)[C@@H](Br)C[C@]13C	85772378	KUUKVHUYDFVLSC-SFWGVHFYSA-N	301.268	3.983	50	1	DHGF	
CCOC(=O)O[C@H]1[C@H](Br)[C@H]2CC[C@@]1(C)C2(C)C	299815682	XNKUKQNZIXMXIQ-ORXSELOVSA-N	305.212	3.748	50	1	DHGF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]21CCC[C@@H](Cl)C1	963613580	UZRUTRUNWAYBPO-JKDFXYPNSA-N	309.837	3.615	50	1	DHGF	
N#C/C(=C\c1c(F)c(F)c(F)c(F)c1F)C(=O)c1ccc[nH]1	95587920	BLRDZBUKNUZAPW-GQCTYLIASA-N	312.197	3.500	50	1	DHGF	
CC(C)(F)[C@@H](Br)c1nc2cc(Cl)ncc2[nH]1	587087819	VQKRWTNJZDHHRT-QMMMGPOBSA-N	306.566	3.795	50	1	DHGF	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1ccc(O)cc1	38277915	WDGQFIXLHFIRJS-SFHVURJKSA-N	314.344	3.764	50	1	DHGF	
FC(F)(F)c1cnc2[nH]c(CCCCBr)nc2c1	586972171	JLMYWAMBLJQQAS-UHFFFAOYSA-N	322.128	3.694	50	1	DHGF	
N#C/C(=C\c1ccccc1)c1nc2cc(Cl)nc(C#N)c2[nH]1	587188321	PQOKHNYTQJTSKD-IZZDOVSWSA-N	305.728	3.547	50	1	DHGF	
N#CC1=C(SCc2ccccc2)N=C(N)[C@H](C#N)C12CCCC2	17357936	LBMYCWQXVQBSOX-AWEZNQCLSA-N	322.437	3.726	50	1	DHGF	
O=C(CCC1CCCC1)NNc1c(Cl)cncc1Cl	84713953	VXIOVGIXMXTFHW-UHFFFAOYSA-N	302.205	3.802	50	1	DHGF	
CC(C)=CCCC(C)=C[C@@H]1C[C@]1(C=O)[C@H]1CC=C(C=O)[C@@H]1C=O	2356666102	JJRGQMNMBLIDMV-FUMNGEBKSA-N	314.425	3.845	50	1	DHGF	
COc1cc2c3c(c1)O[C@]1(CCC[C@]1(C)CCl)[C@@H](C2)C3=O	587421537	NAIKFSLRKVVMOX-JCURWCKSSA-N	306.789	3.610	50	1	DHGF	
COC(C)(C)[C@H](Br)c1nc2cc(C)cc(F)c2[nH]1	586970436	AVFPBHVTISXHBN-LLVKDONJSA-N	315.186	3.871	50	1	DHGF	
C=C1CC[C@](C)(C=CC[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)OO2)O1	2356802553	SJXXHAQORCUXNT-TXCZRRACSA-N	310.390	3.606	50	1	DHGF	
NNC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1	3654289	YTTMFVVKMWEQFX-UHFFFAOYSA-N	317.801	3.576	50	1	DHGF	
C[C@]1(CCCl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587543807	LJLKJHGCXSDMKS-RHSMWYFYSA-N	318.756	3.741	50	1	DHGF	
CC1(C)C(=O)CC(=O)O[C@@H]1CCCO[Si](C)(C)C(C)(C)C	197978845	IYBVKAJZAFFOKH-CYBMUJFWSA-N	314.498	3.699	50	1	DHGF	
C=CCSS[C@H]1[C@@H](C)[C@H](C)[C@H]([S@@](=O)/C=C\C)[S@@]1=O	238782065	ZAZVWEDJVOFUSP-ICFUXOCISA-N	324.558	3.523	50	1	DHGF	
CC(=CC=O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)C(=O)C[C@]12C	2356740928	UUEMHYJUQLXVQF-DLVXIWMQSA-N	318.457	3.860	50	1	DHGF	
CC[C@@H](C)SSC=CCOC(=O)CC(C)(C)OC(C)=O	2356319452	HKBFTSUDNNHADE-LLVKDONJSA-N	320.476	3.955	50	1	DHGF	
BrC[C@]12N[C@H](Cc3ccccc31)c1ccccc12	26012707	BTVOSASKHWTPHT-CVEARBPZSA-N	300.199	3.526	50	1	DHGF	
CCCC[C@H]1C(=O)O[C@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	169371268	UYVNDCPGEVTENG-KJXITDTNSA-N	324.417	3.565	50	1	DHGF	
NC(=O)N/N=C/c1ccc(Oc2ccc3ccccc3c2)cc1	27316687	OZECEDXNUSIRRO-UDWIEESQSA-N	305.337	3.634	50	1	DHGF	
COC(=O)c1cc(Cl)c2[nH]c([C@@H](Cl)CCl)nc2c1	587009101	VEQZCUUOVQKHFL-ZETCQYMHSA-N	307.564	3.522	50	1	DHGF	
CC(C)(F)[C@H](Br)c1nc2c(F)cnc(Cl)c2[nH]1	587086972	KPAXGFBUPFWMNG-SSDOTTSWSA-N	324.556	3.935	50	1	DHGF	
Cc1ccc(/C=C(\C#N)c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1	587187118	CJNFAFZYSYUHTD-WUXMJOGZSA-N	321.311	3.773	50	1	DHGF	
Cc1ccc(SSc2n[nH]c(-c3cccnc3)n2)cc1	103208503	JYFIOEBDCHAPRY-UHFFFAOYSA-N	300.412	3.975	50	1	DHGF	
CCO/C=C(\C#N)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587507010	PXHINKXMWRTVFX-XYDKVEKUSA-N	311.381	3.733	50	1	DHGF	
CC1(C)[C@@H](Br)CC[C@]2(C)O[C@H]3COCC3=CC[C@@H]12	5765509	DDKCCVWYONKPQR-ABHRYQDASA-N	315.251	3.690	50	1	DHGF	biogenic
Cc1ccc(/C=C(\C#N)c2nc3cc([N+](=O)[O-])ccc3[nH]2)cc1	76538605	ZITFJDCSZMEIBN-MDWZMJQESA-N	304.309	3.844	50	1	DHGF	
CC(C)=CCC[C@@H](C)[C@@H]1CC[C@]2(C)CC=C(C=O)[C@@]1(C=O)[C@H]2O	149508348	QYHLRSIYNSOCOZ-QDGKJQRMSA-N	318.457	3.860	50	1	DHGF	
BrCc1nc2cc3nc4ccccc4nc3cc2[nH]1	586972084	FWRVUJGRSOFFMX-UHFFFAOYSA-N	313.158	3.554	50	1	DHGF	
COc1ccc(/C(Cl)=C(\C=O)c2ccc([N+](=O)[O-])cc2)cc1	1617204	UROLNJHMEXESOH-NXVVXOECSA-N	317.728	3.909	50	1	DHGF	
COc1ccc2c(c1)CCc1cnn(CCSCCCl)c1-2	169320671	JTBNKESDQKDQMY-UHFFFAOYSA-N	322.861	3.629	50	1	DHGF	
CC(=O)[C@]1(Cc2ccc(Cl)cc2)CC[C@]2(C)OO[C@@]1(C)O2	473089525	REWQPRYLLIBCAN-ARFHVFGLSA-N	310.777	3.663	50	1	DHGF	
O=C1C[C@@](CCl)(c2ccc[nH]2)Oc2c1ccc1c2CCCC1	587499415	SSXLBAGRMISACX-GOSISDBHSA-N	315.800	3.993	50	1	DHGF	
CC[C@@]1(CCl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587546882	YLVFLSHSOPLYKL-YOEHRIQHSA-N	318.756	3.741	50	1	DHGF	
Cn1cc(C(=O)/C(C#N)=C/c2ccccc2C#N)c2ccccc21	169312578	YFCWFVSYYIVSRC-MHWRWJLKSA-N	311.344	3.840	50	1	DHGF	
COc1cc(OC)cc(/C(C#N)=C/c2ccc(N(C)C)cc2)c1	1772577772	WLQZCKXFAKIWSM-CXUHLZMHSA-N	308.381	3.834	50	1	DHGF	
C=C1C(C)=C(C#N)C(=O)N1c1ccccc1Cc1ccccc1	64436242	LMHLOPDTOWVQMO-UHFFFAOYSA-N	300.361	3.978	50	1	DHGF	
Cl[C@@H](Br)C=C(Br)Br	86000627	NDGNIMNEMOOJAF-GSVOUGTGSA-N	313.214	3.577	50	1	DHGF	
N#CC1=C(N)S[C@H](C(=O)c2ccccc2)[C@@H]1c1cccs1	1022824	ZSWCIDGLTLFPMI-ZFWWWQNUSA-N	312.419	3.524	50	3	DHGF	
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(/C=O)[C@H](O)CO	13329693	YKUBJKXDFHYMRG-SGCPRXINSA-N	320.473	3.654	50	1	DHGF	
O=C(CCl)NC(=O)Nc1cccc(OC2CCCCCC2)c1	40405443	SIAGEYRTKKVNAN-UHFFFAOYSA-N	324.808	3.675	50	1	DHGF	
CN(C)CCN=C1c2ccccc2[C@H]2C(Cl)[C@@H]2c2ccccc21	27077477	YGPGEHBNANJJLK-PWCSWUJKSA-N	324.855	3.887	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1ccc2c(c1)C=C(C=O)CO2	587909429	WAHQRJOUAFZOKV-UHFFFAOYSA-N	324.763	3.723	50	1	DHGF	
CCCC[C@@]1(C)C[C@H](C(=O)OC)[C@](CCCC)(OC)OO1	82157251	QYBQFEIISTUTFA-VNQPRFMTSA-N	302.411	3.609	50	1	DHGF	
COC(C)(C)[C@@H](Br)c1nc2ccc(F)c(C)c2[nH]1	586971029	KQLBJTFPYHPXTE-NSHDSACASA-N	315.186	3.871	50	1	DHGF	
Cc1ccc2c(ccc3nc(/C=C\CBr)[nH]c32)n1	586973743	NRHUNIRCEWJTKW-IHWYPQMZSA-N	302.175	3.828	50	1	DHGF	
COC(=O)[C@H]1C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C	209256869	XUTKBIOMSSOBKB-QWHCGFSZSA-N	314.498	3.555	50	1	DHGF	
COC(=O)c1ccc2nc(/C(C#N)=C/c3ccc(C)cc3)[nH]c2c1	587187590	JCDDXNZQCAESDK-OQLLNIDSSA-N	317.348	3.722	50	1	DHGF	
C[C@@]12CC[C@H]3CCCC[C@@]3(OO1)[C@H](OCc1ccccc1)O2	101269920	YPXQJHNIWNKEAX-BDXSIMOUSA-N	304.386	3.947	50	1	DHGF	
COc1cc2c3c(c1)O[C@]1(CCC[C@@]1(C)CCl)[C@@H](C2)C3=O	587421536	NAIKFSLRKVVMOX-AFAVFJNCSA-N	306.789	3.610	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1ccc(N=C=O)c(C#N)c1	587902026	FXPSWFJOXGCNII-UHFFFAOYSA-N	308.724	3.587	50	1	DHGF	
N#CC1=C(N)S[C@@H](C(=O)c2ccccc2)[C@H]1c1cccs1	1022821	ZSWCIDGLTLFPMI-UKRRQHHQSA-N	312.419	3.524	50	3	DHGF	
COC(=O)/C(=C/c1ccc(Cl)cc1Cl)CSC#N	95558825	KKQITGNBVNRRLL-RUDMXATFSA-N	302.182	3.764	50	1	DHGF	
C[C@H](CO)[C@@H]1OC(C)(C)O[C@]1(C)CO[Si](C)(C)C(C)(C)C	2356697814	RENXFIFXWACXAM-DVOMOZLQSA-N	318.530	3.547	50	1	DHGF	
CC(=CC=O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]12C	2356782988	KQYCLDHQGYRDHM-VBEQINLCSA-N	320.473	3.652	50	1	DHGF	
Cc1[nH]c2c(c(Br)cc3n[nH]cc32)c1CCCl	587622084	WSNDFVNLKBKEAS-UHFFFAOYSA-N	312.598	3.896	50	1	DHGF	
CC(CC(C)(C)N1CC1)=NNC(=O)Nc1cccc2ccccc12	254044309	DSMKQBURCDVYOU-UHFFFAOYSA-N	324.428	3.822	50	3	DHGF	
CCOc1cc(/C(=C/C#N)c2ccc(OC)c(N)c2)ccc1OC	84538224	YGZXJQKMMJKRBV-OQLLNIDSSA-N	324.380	3.640	50	1	DHGF	
COC(C)(C)[C@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587498341	NDTZJNKRLRGPRX-GOSISDBHSA-N	322.832	3.933	50	1	DHGF	
CC1(C)[C@H]2CC[C@@]3(C)[C@H](Br)CC[C@@](C)(O)[C@@H]3[C@H]21	13379703	CMNXMQRMWDYPSH-SYPGZIFDSA-N	301.268	3.983	50	1	DHGF	
CC(=O)[C@H](Br)C[C@H](Br)C(C)(C)Cl	2356802654	SNDGAHKDDDHIPG-RQJHMYQMSA-N	320.452	3.510	50	1	DHGF	
CC1=C(OCCCCCCBr)[C@@H](C)SC1=O	28342171	KZORHCNITGYDHC-SNVBAGLBSA-N	307.253	3.894	50	1	DHGF	
CO[C@H]1O[C@]2(C)OO[C@]13CCCC[C@@H]3C[C@H]2Cc1ccccc1	43799512	RIEYSLAUMVQYDL-FQBWVUSXSA-N	318.413	3.845	50	1	DHGF	
CCC[C@]1(CCl)c2cc(OC)c(OC)cc2C[C@@H](C)N1C	962618821	CGFLPARPDBVYSY-PXAZEXFGSA-N	311.853	3.814	50	1	DHGF	
CO[C@@]1(c2ccc([N+](=O)[O-])cc2)C=CC2(CCCCC2)OO1	38158564	IOXGCFKOLXHVQN-INIZCTEOSA-N	305.330	3.615	50	1	DHGF	
C=C1C(c2ccccc2)=C(C#N)C(=O)N1c1cc(C)ccc1F	64426378	JIQYYQKUQRSWDV-UHFFFAOYSA-N	304.324	3.972	50	1	DHGF	
CC(=CC=O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H](O)[C@@]2(C)O	2356457949	FHGDVJFLHNYKMZ-BZIXAJQCSA-N	322.489	3.876	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]1(C=O)[C@@H](O)CC(C=O)=CC[C@@H]12	85797069	UDKRLAJJSYRYRU-VROUVPMXSA-N	318.457	3.694	50	1	DHGF	in-man
BrC[C@@H]1CCc2nc3cccc4c3c(c2C1)CC4	587208326	QAHLKBSSEYSTCF-SNVBAGLBSA-N	302.215	3.833	50	1	DHGF	
C=C1CC[C@H]2O[C@@]2(C)CC[C@@H]2C(C=O)=C[C@@H](C=C(C)C)[C@H](O)[C@@H]12	38420765	CFQKEQFAVMVVIF-KXMHTTHWSA-N	316.441	3.589	50	1	DHGF	
CC(=O)OCC[C@@H](C)C(=O)CC/C(=C\Cl)C(Cl)Cl	44352572	GSIKKOJPSUFPTR-RYGSOJJJSA-N	315.624	3.851	50	1	DHGF	
C[C@]1(CCl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329654	YTTNLYYKLAVLIX-DOTOQJQBSA-N	320.747	3.888	50	1	DHGF	
N#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc2ccccc2c1	293062	XEUSXKVUTMVUNL-IBGZPJMESA-N	314.344	3.764	50	1	DHGF	
C[C@H](CO)C1=C2[C@@H]3CC=C(C=O)CC(=O)[C@@]3(C)CC[C@@]2(C)CC1	14691068	QCQNVTLNEHGTQY-ACSHBGDTSA-N	316.441	3.616	50	1	DHGF	biogenic
CCCC[C@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]42OO3	43834860	UYVNDCPGEVTENG-NACHVIBHSA-N	324.417	3.565	50	1	DHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@@H]3[C@@H]1CC(C=O)=C2O	96900256	WCMPXHXIFVFWEO-DFHZNHDVSA-N	312.365	3.509	50	1	DHGF	in-vivo
Cc1c(Br)cc2nc(CBr)[nH]c2c1C	586971423	SCVIPOCUBWQDIR-UHFFFAOYSA-N	318.012	3.837	50	1	DHGF	
FC(F)(F)c1cc2nc(CCCCBr)[nH]c2cn1	586972499	UZCVDMNFFKETEF-UHFFFAOYSA-N	322.128	3.694	50	1	DHGF	
CC(C)(C)c1ccc(OCC(=O)N/N=C\[C@@H]2CC=CCC2)cc1	13139033	IGNBEDGYRVPNCA-CTFRJJSNSA-N	314.429	3.821	50	1	DHGF	
Oc1c(Br)ccc2nc([C@H](Cl)CCl)[nH]c12	587007898	IHLCOXWEDGOCFJ-RXMQYKEDSA-N	309.978	3.550	50	1	DHGF	
O=S(=O)(OCCCl)c1cc(Cl)c(Cl)cc1Cl	1576146	SWNKSMKQKDDVSO-UHFFFAOYSA-N	324.012	3.591	50	1	DHGF	
CC/C=C/C=C/CC[C@]1(OC)CC[C@@H]([C@@H](C)C(=O)OC)OO1	43427204	AVVJENKVGUQZBN-UMHUZBHWSA-N	312.406	3.551	50	1	DHGF	
CCCC[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	43888334	UYVNDCPGEVTENG-NFSMSPSDSA-N	324.417	3.565	50	1	DHGF	
CCOC(=O)O[C@@H]1[C@@H](Br)[C@H]2CC[C@@]1(C)C2(C)C	299815680	XNKUKQNZIXMXIQ-BSTOTGJRSA-N	305.212	3.748	50	1	DHGF	
C[C@H](CO)[C@H]1OC(C)(C)O[C@]1(C)CO[Si](C)(C)C(C)(C)C	2356697817	RENXFIFXWACXAM-XJKCOSOUSA-N	318.530	3.547	50	1	DHGF	
O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccc(C(F)(F)F)cc1	138786681	PEYJNSMYALTQJK-UHFFFAOYSA-N	311.215	3.833	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cccs1)O2	587413154	MRQRULPASLIXHV-OAHLLOKOSA-N	307.802	3.738	50	1	DHGF	
O=C(N/N=C1\CCCc2[nH]ccc21)Nc1ccc(Cl)cc1	38149901	SECYRZPXTRBVNN-XMHGGMMESA-N	302.765	3.530	50	1	DHGF	
CC1=CC[C@H](O)C(C=O)=C[C@@H]2[C@H](CC[C@@]3(C)O[C@H]3CC1)C2(C)C	2356511928	QXLCEZLTKPGSLD-MUPNANLLSA-N	318.457	3.813	50	1	DHGF	
COc1ccc(/C(C#N)=C2/C=CC(=NO)C(C)=C2Cl)cc1	254014458	XABHEHXHSDMSFU-HHKIJBQESA-N	300.745	3.885	50	3	DHGF	
FC(F)(F)c1ccc2nc(/C=C\CBr)[nH]c2c1	586974391	WBLLZXMIDRTJFW-UPHRSURJSA-N	305.097	3.990	50	1	DHGF	
CC(C)[C@H]1[C@@H]2C[C@]3(C)[C@@H](Br)CC[C@@](C)(O)[C@H]3[C@@H]21	166563484	JIDXTBJRBDRLBV-SFWGVHFYSA-N	301.268	3.839	50	1	DHGF	
c1ccc([C@@]23CC[C@H]4CCC[C@H]5CCO[C@H](O2)[C@]54OO3)cc1	43910270	CMBYLYDIFAPECO-MDMSPXHWSA-N	302.370	3.513	50	1	DHGF	
Cc1c(F)ccc2c1[C@@](CCCCl)(c1ncco1)NCC2	962375577	OBSPHFRTRBRTSE-INIZCTEOSA-N	308.784	3.530	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1	587186994	AFRCYXYIJXFXGY-XMCSSRMMSA-N	317.352	3.659	50	1	DHGF	
N#CC1=C(N)S[C@H](C(=O)c2ccccc2)[C@H]1c1cccs1	1022822	ZSWCIDGLTLFPMI-HIFRSBDPSA-N	312.419	3.524	50	3	DHGF	
CCCCC1(CCCC)C[C@H](C(=O)OC)[C@](C)(OC)OO1	73200497	DDUNIFXXKUGGLJ-UKRRQHHQSA-N	302.411	3.609	50	1	DHGF	
COc1cc(OC)c2[nH]c(/C(C#N)=C\c3ccccc3)nc2c1	587188594	UHBCLCAOLOHXDA-JYRVWZFOSA-N	305.337	3.644	50	1	DHGF	
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)CCC[C@@]3(F)CC[C@@H]12	71316305	XKDPUFFTHFBKPH-ZOCIIQOWSA-N	315.388	3.849	50	1	DHGF	
COC(C)(C)[C@@H](Br)c1nc2cccc(F)c2[nH]1	586970785	GUUBDQJSVLBEHI-JTQLQIEISA-N	301.159	3.563	50	1	DHGF	
COc1cc2c3c(c1)O[C@]1(CCCCC[C@H]1Cl)[C@@H](C2)C3=O	587421562	QAKXXRCZEBEWHI-DXCKQFNASA-N	306.789	3.753	50	1	DHGF	
CC=CC=CCCCCC[C@]1(OC)CC[C@@H](CC(=O)O)OO1	2356808307	YQNUVMLWQJAAOZ-DOTOQJQBSA-N	312.406	3.997	50	1	DHGF	
C=C(C)[C@@H]1CC=C(/C=N/NC(=O)CCCCCCC(=O)O)CC1	95808593	WELIYDMZZLMKCA-CXDFQFJYSA-N	320.433	3.816	50	1	DHGF	
Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(F)cc1F	169335061	YBANBMUCKJICHK-DJKKODMXSA-N	303.312	3.737	50	1	DHGF	
Clc1ccc(-c2noc(CCCBr)n2)cc1	1247906101	BKMQRPIHQFCDBT-UHFFFAOYSA-N	301.571	3.718	50	1	DHGF	
CCC(=O)C=CC=CC=C(C=O)CC=CCCCCC(=O)OC	2356578618	YMUSIXKANAAQHB-UHFFFAOYSA-N	318.413	3.883	50	1	DHGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCl)N1	587690051	YYXVVYGRIFUMOI-KRTXAFLBSA-N	306.606	3.576	50	1	DHGF	
CCCC[C@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	43834855	UYVNDCPGEVTENG-AUSYMXBASA-N	324.417	3.565	50	1	DHGF	
C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@@]1(C)C=O	2356701178	WXQIZEMJEFMNNC-WWGRRREGSA-N	316.514	3.753	50	1	DHGF	
CC(C)(C)OC(=O)O[C@@H]1CC[C@H]2C[C@@H]3C=C[C@]2(OO3)C1(C)C	58486174	BFPLMMBEBWHXFA-APNQJHFZSA-N	310.390	3.772	50	1	DHGF	
CO[C@H]1O[C@]2(c3ccc(F)cc3)CC[C@H]3CCCC[C@@]13OO2	101376066	RGULPSNGHOQZTB-ISWURRPUSA-N	308.349	3.652	50	1	DHGF	
CC=C(C)C=CCCC[C@]1(OC)C[C@@H](C)[C@@H](CC(=O)O)OO1	2356515533	RVGXWFORWDIYTP-BFYDXBDKSA-N	312.406	3.853	50	1	DHGF	
CN(C)CCN=C1c2ccccc2[C@@H]2C(Cl)[C@H]2c2ccccc21	27077484	YGPGEHBNANJJLK-ADUPEVMXSA-N	324.855	3.887	50	1	DHGF	
CCc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1C(F)(F)F	100785010	PBQRVFIQLIIDAE-OWBHPGMISA-N	324.302	3.952	50	1	DHGF	
CCc1ccc2nc([C@H](Br)C(C)(C)OC)[nH]c2c1	586971438	SFQIPUGODQBTIY-LBPRGKRZSA-N	311.223	3.986	50	1	DHGF	
Fc1c(Cl)cc2nc(/C=C/CBr)[nH]c2c1F	586972747	ATQYHEHAJSPFPT-OWOJBTEDSA-N	307.525	3.903	50	1	DHGF	
CC(C)(F)[C@@H](Br)c1nc2ccc(Cl)nc2[nH]1	587087837	WECBMWYJSSIZDX-ZETCQYMHSA-N	306.566	3.795	50	1	DHGF	
O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)NNc1c(Cl)cncc1Cl	101511484	JMRRIWFHAJMHMO-OPRDCNLKSA-N	314.216	3.658	50	1	DHGF	
COc1cc2c3c(c1)O[C@](CCl)(c1cccs1)[C@@H](C2)C3=O	587450226	ICIPVUCPLHYDFS-ZBEGNZNMSA-N	320.797	3.638	50	1	DHGF	
CC/C=C/C=C/CC[C@]1(OC)CC[C@H]([C@@H](C)C(=O)OC)OO1	43427050	AVVJENKVGUQZBN-PBDYVILDSA-N	312.406	3.551	50	1	DHGF	
BrC[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12	26012701	BTVOSASKHWTPHT-JKSUJKDBSA-N	300.199	3.526	50	1	DHGF	
CCCC[C@]1(OC)OO[C@](C)(CCCC)C[C@@H]1C(=O)OC	82157253	QYBQFEIISTUTFA-BMFZPTHFSA-N	302.411	3.609	50	1	DHGF	
CC(C)CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)/C=C/[C@H](C)Cl	103286499	OTPCQMJVCJWOOB-FAFAAHBOSA-N	324.808	3.763	50	1	DHGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCl)N1	587690052	YYXVVYGRIFUMOI-MADCSZMMSA-N	306.606	3.576	50	1	DHGF	
CC(C=C[C@@H](Cl)[C@](C)(Cl)CBr)=CC=O	2356619054	SGOCPOPBYBKLBI-NXEZZACHSA-N	300.023	3.688	50	1	DHGF	
O=C(N/N=C/c1c(O)ccc2ccccc12)OCc1ccccc1	1772614649	CMZLPPNTLPDRME-UDWIEESQSA-N	320.348	3.806	50	1	DHGF	
CC[C@@]1(CCl)N[C@H](C)Cc2ccc(F)c(Br)c21	587689973	YGILHGGUDXDPSR-OQPBUACISA-N	320.633	3.967	50	1	DHGF	
COc1cccc2cc3c(nc12)[C@H](C(C)(C)CCl)NCC3	963045451	FRPGKDUQJFYTBQ-MRXNPFEDSA-N	304.821	3.695	50	1	DHGF	
COc1cc2c3c(c1)O[C@@]1(CCCCC[C@@H]1Cl)[C@@H](C2)C3=O	587421563	QAKXXRCZEBEWHI-JDFRZJQESA-N	306.789	3.753	50	1	DHGF	
Cc1ccc(/C=N/NC(=O)c2cc3ccccc3cc2O)cc1C	58538029	CBYVYJBFBDHTBL-CIAFOILYSA-N	318.376	3.926	50	1	DHGF	
C=C1[C@@H](Cl)CC[C@]2(C)[C@@H]1CC[C@@]13C(=O)[C@@H]4[C@H](C[C@H]12)[C@]4(C)C3=O	101423742	SDORPLKGZBEQDH-KRODIEALSA-N	318.844	3.771	50	1	DHGF	
CN(C)C(=S)n1cccc1/C=C(\C#N)c1ccc(Cl)cc1	35941494	SQWYXVRFINFBAF-JLHYYAGUSA-N	315.829	3.900	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1ccc(C(=O)Cl)cc1)O2	587371276	FERZMFKQDBOMHJ-HNNXBMFYSA-N	315.756	3.663	50	1	DHGF	
COc1cc(/C=C(\C#N)c2nc3ccccc3[nH]2)ccc1N(C)C	299860719	HAAFTIHJZWJCDP-GXDHUFHOSA-N	318.380	3.702	50	1	DHGF	
C=C(CC[C@H](O)c1ccccc1)[C@H]1COC2(CCCC2)OO1	43356610	SFXVBZWAAPEWMZ-DLBZAZTESA-N	304.386	3.674	50	1	DHGF	
CC(C)=CC[C@@H]1C(C)=CC=C(C=O)[C@]1(C)C(=O)C=CC(C)(C)O	2356329237	YXSKMJPPIWBXCW-XLIONFOSSA-N	316.441	3.947	50	1	DHGF	
CC1=CC[C@H]([C@]2(C)OC(C)(C)[C@H](Br)C[C@H]2O)CC1	2356415783	WSYGUXYIITXMIS-JLNYLFASSA-N	317.267	3.815	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H]3CC=C(C=O)C[C@@H](O)CC3=CC(=O)[C@H]12	2356415948	CAOCENHJSBFRBZ-QQTQMKHKSA-N	316.441	3.614	50	1	DHGF	
Cc1cnc(Cl)c2[nH]c(CCCCBr)nc12	586972277	LFUNGAGEFBFFPT-UHFFFAOYSA-N	302.603	3.637	50	1	DHGF	
CC(C)(F)[C@H](Br)c1nc2ccc(Cl)nc2[nH]1	587087836	WECBMWYJSSIZDX-SSDOTTSWSA-N	306.566	3.795	50	1	DHGF	
Clc1cnc(Cl)c2[nH]c(/C=C/CBr)nc12	586973037	FECVAJKVVVPNHU-OWOJBTEDSA-N	306.978	3.673	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2ccccc2C[C@H]1Cl	587381698	JTQXONILNQEFJF-AEFFLSMTSA-N	313.784	3.601	50	1	DHGF	
CC(C)C1=C2[C@@H]3C[C@H]4O[C@@](O)(C=C4C=O)[C@@]3(C)CC[C@@]2(C)CC1	2356565654	GKBGUWADNOULOP-NXHKRRBXSA-N	316.441	3.772	50	1	DHGF	
CCOC(=O)c1c([C@H](C)Br)[nH]c2cccc(F)c12	587632808	RAJBUWKRGPMTQH-ZETCQYMHSA-N	314.154	3.940	50	1	DHGF	
CC(C)=CCC[C@@H](C)C/C=N/NC(=O)CCCCCC(=O)O	95808456	ZSUZMJJSGWFUMA-COYFKBPASA-N	310.438	3.896	50	1	DHGF	
COc1cc2c3c(c1)O[C@@]1(CCC[C@@]1(C)CCl)[C@@H](C2)C3=O	587421539	NAIKFSLRKVVMOX-ZLIFDBKOSA-N	306.789	3.610	50	1	DHGF	
Cc1ccc[n+](/C(C=C(C#N)C#N)=C(\O)c2ccc(Cl)cc2)c1	104011252	BLNUXGSPMZOOGK-ZCXUNETKSA-O	322.775	3.793	50	3	DHGF	
O=C(NNCc1c[nH]c2ccccc12)c1cccc2ccccc12	1857590075	NPECCNCQASFSJL-UHFFFAOYSA-N	315.376	3.756	50	1	DHGF	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NC(CCl)CCl	1911579556	OJOOQMRYGZNDDR-UHFFFAOYSA-N	317.094	3.872	50	1	DHGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCl)N1	587688636	MRCZXRIAJIIERO-MADCSZMMSA-N	306.606	3.576	50	1	DHGF	
CC[C@]1(CCl)N[C@@H](C)Cc2ccc(F)c(Br)c21	587689972	YGILHGGUDXDPSR-ISVAXAHUSA-N	320.633	3.967	50	1	DHGF	
C=C[C@@](Br)(CBr)CC[C@@H]1OC1(C)C	1856077	XVGUTIOYSVDYGM-WPRPVWTQSA-N	312.045	3.659	50	1	DHGF	
COC(=O)N/N=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1	13110394	YTLAJGMQIXUKIV-APSNUPSMSA-N	313.140	3.943	50	1	DHGF	
COc1ccc2[nH]c3c(C)c4c(c(C)c3c2c1)CN(C)C=C4C=O	26279741	ATCRMKWPSKOZTG-UHFFFAOYSA-N	320.392	3.932	50	1	DHGF	
COC(C)(C)[C@@H](Br)c1nc2ccc(F)c(F)c2[nH]1	586970757	FYKLWLYGARUFFZ-JTQLQIEISA-N	319.149	3.702	50	1	DHGF	
CC1=CC[C@H](O)C(C=O)=C[C@@H]2[C@H](CC[C@]3(C)O[C@H]3CC1)C2(C)C	2356511932	QXLCEZLTKPGSLD-STEXWYFWSA-N	318.457	3.813	50	1	DHGF	
CC1=CC[C@@H]2C(C)(C)[C@H](O)C(=O)C[C@@]2(C)[C@@H]1CC/C(C)=C\C=O	15061302	UUEMHYJUQLXVQF-BEHIWLPRSA-N	318.457	3.860	50	1	DHGF	
NC(=S)N=Nc1c(O)n(CCCl)c2ccc(Cl)cc12	254003160	RUWYGVDBLMPHPH-UHFFFAOYSA-N	317.201	3.566	50	1	DHGF	
N#CC1(P(=S)(c2ccccc2)c2ccccc2)CCCC1	36784	PCFRKLBYURNIDU-UHFFFAOYSA-N	311.390	3.953	50	1	DHGF	
COc1cc2nc(/C(C#N)=C\c3ccc(C)cc3)[nH]c2cc1OC	587188385	QZHSZXQCPJFCFS-ZSOIEALJSA-N	319.364	3.953	50	1	DHGF	
CCC(CC)[C@]1(CCl)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587417375	MBCKUSLLKARNEM-DYVFJYSZSA-N	308.805	3.856	50	1	DHGF	
O=[N+]([O-])c1ccc(NC(CCl)CCl)cc1C(F)(F)F	1911584922	WCXORVNQAZLYPD-UHFFFAOYSA-N	317.094	3.872	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H](CC=C(C=O)C=O)[C@H](C=O)CC[C@H]12	45365741	WFIWPWHLGHNLLJ-IMBTUZDBSA-N	304.430	3.758	50	1	DHGF	
N#C/C(=C(/O)CN1CCCC1)c1nc(-c2ccccc2)cs1	101896735	ZXXKVSIGPHWZSO-PEZBUJJGSA-N	311.410	3.699	50	1	DHGF	
CN(Nc1c(Cl)cncc1Cl)C(=O)CCc1ccccc1	84652908	IUJDNJLZVBMZAN-UHFFFAOYSA-N	324.211	3.807	50	1	DHGF	
CC(C)(F)[C@H](Br)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587086850	HUSWBOCSLMFXFD-SECBINFHSA-N	316.130	3.655	50	1	DHGF	
CCCc1c(O)ccc2c1O[C@](C)(/C(C#N)=C/OCC)CC2=O	587466587	AKNQXFGBHQDDFO-DXRVJIQQSA-N	315.369	3.513	50	1	DHGF	
C/C(C=O)=C1/C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C	136502705	ZWLAVVPCVLMDMY-YIKNJPNDSA-N	316.441	3.903	50	1	DHGF	
CCCC/C=C(\c1ccccc1)N(CCOC)C(=O)CCl	472780812	SRVUFGINSXGICQ-LFIBNONCSA-N	309.837	3.932	50	1	DHGF	
CCOC(OCC)[P@](=O)(CCCCN=C=S)OCC	1857652161	ZJFSVZOIJUSYGV-SFHVURJKSA-N	309.368	3.541	50	1	DHGF	
COCCN(C(=O)CCl)C(=C(C)C)c1ccc(Cl)cc1	103189820	ILUQRZJVZVVODG-UHFFFAOYSA-N	316.228	3.805	50	1	DHGF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]2(CCl)C(C)(C)C	963612179	SCAIEBKHQLJEDX-APPDUMDISA-N	311.853	3.718	50	1	DHGF	
CC(C)CN(Cc1ccc(C(=O)O)cc1)C(=O)/C=C/[C@@H](C)Cl	103286507	VDBCIXIKGWZGCV-QGQQYVBWSA-N	323.820	3.553	50	1	DHGF	
Cc1c(Br)cnc2[nH]c([C@@H](Cl)CCl)nc12	587006944	ADPOPIQFKYHTPZ-LURJTMIESA-N	308.994	3.548	50	1	DHGF	
Cl[C@@H]1CCCCCC[C@]12NCCc1nc3ccccn3c12	962983346	LCKLTRKSEJPTSM-PBHICJAKSA-N	303.837	3.637	50	1	DHGF	
C=C1C(CC)=C(C#N)C(=O)N1c1ccccc1OC(F)(F)F	64426897	RIXDUHLCDZHRKM-UHFFFAOYSA-N	308.259	3.676	50	1	DHGF	
CC=C(C)C=CCCC[C@]1(OC)C[C@@H](C)[C@H](CC(=O)O)OO1	2356515534	RVGXWFORWDIYTP-HLLBOEOZSA-N	312.406	3.853	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C=O)[C@@H](O)CC(C=O)=CC[C@H]21	100256240	UDKRLAJJSYRYRU-NLPMXTIOSA-N	318.457	3.694	50	1	DHGF	endogenous,in-man
C=C1C[C@]2(CCCc3ccccc3[C@@H]2Br)OC1=O	1911572740	LDZFBYOFVDCPGP-ZFWWWQNUSA-N	307.187	3.701	50	1	DHGF	
CC(C)(O)C=CC[C@]1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@H]12	2356450276	NLSLPFHXVAAAEH-ONCXSQPRSA-N	318.457	3.860	50	1	DHGF	
Fc1c(Cl)cc2nc(/C=C\CBr)[nH]c2c1F	586972748	ATQYHEHAJSPFPT-UPHRSURJSA-N	307.525	3.903	50	1	DHGF	
CCCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1	103171145	AZPOHYFCYRHLQA-UHFFFAOYSA-N	309.837	3.932	50	1	DHGF	
CCC[C@@]1(CCl)c2cc(OC)c(OC)cc2C[C@H](C)N1C	962618827	CGFLPARPDBVYSY-YVEFUNNKSA-N	311.853	3.814	50	1	DHGF	
CCCC/C=C(/c1ccccc1)N(CCOC)C(=O)CCl	103197368	SRVUFGINSXGICQ-WJDWOHSUSA-N	309.837	3.932	50	1	DHGF	
Cc1ccnc2c1CCN[C@@]2(C)c1ccc(COCCl)cc1	963074987	YXBKBYOSWOEIBP-SFHVURJKSA-N	316.832	3.512	50	1	DHGF	
CC[C@]1(CCl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587546881	YLVFLSHSOPLYKL-WMLDXEAASA-N	318.756	3.741	50	1	DHGF	
C[C@@H](Br)c1cc2c(o1)C(=O)c1ccccc1C2=O	1857534378	XMLNNFSYZOKULV-SSDOTTSWSA-N	305.127	3.511	50	1	DHGF	
BrC[C@]12N[C@@H](Cc3ccccc31)c1ccccc12	100659936	BTVOSASKHWTPHT-HOTGVXAUSA-N	300.199	3.526	50	1	DHGF	
N#Cc1ccc2c(C(=O)c3cccc(C(=O)Cl)c3)coc2c1	587278344	FRPPFNKQXWLAJB-UHFFFAOYSA-N	309.708	3.914	50	1	DHGF	
CCCCNC(=O)c1ccc(N(CCCl)CCCl)cc1	49745664	XUVJSTLMTULKRD-UHFFFAOYSA-N	317.260	3.501	50	1	DHGF	
BrCCCCc1nc2ccc3ncccc3c2[nH]1	586972454	RRAFTNCZARSJCD-UHFFFAOYSA-N	304.191	3.829	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H]3CC=C(C=O)C[C@@H](O)CC3=CC(=O)[C@@H]12	2356415950	CAOCENHJSBFRBZ-ZTRFORPCSA-N	316.441	3.614	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C=O)[C@H](O)CC(C=O)=CC[C@H]21	33831299	UDKRLAJJSYRYRU-NIMBFUQJSA-N	318.457	3.694	50	1	DHGF	biogenic,in-vitro
COC(C)(C)[C@H](Br)c1nc2cccc(F)c2[nH]1	586970786	GUUBDQJSVLBEHI-SNVBAGLBSA-N	301.159	3.563	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cc(CCl)ccc1O)O2	587374888	KFFSAZIPPCXBNQ-INIZCTEOSA-N	317.772	3.728	50	1	DHGF	
CCOC(=O)O[C@H]1[C@@H](Br)[C@@H]2CC[C@@]1(C)C2(C)C	31852555	XNKUKQNZIXMXIQ-AVWBDOJWSA-N	305.212	3.748	50	1	DHGF	
COc1ccc2cc([C@@H](C)C(=O)NN=C3CCCC3)ccc2c1	1857656169	FSCFELGKHFWNBI-CYBMUJFWSA-N	310.397	3.998	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)([C@H]1C[C@H]3CC[C@H]1C3)O2	587373840	TXCQWJMMVQVZIR-MMNXLFCMSA-N	319.832	3.956	50	1	DHGF	
CCCN1[C@H](C)Cc2ccccc2[C@@H]1[C@H](Br)C(C)=O	963226919	IQMOVIQLLQPHBR-HFBAOOFYSA-N	324.262	3.737	50	1	DHGF	
C[C@@H](CC1CCCCC1)OC(=O)NN(C#N)Cc1ccccc1	28469957	JBNKSVYCFPPWRT-HNNXBMFYSA-N	315.417	3.970	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3c(C#N)nc(Cl)cc3[nH]2)cc1	587187876	MGCVTQQINFXCKH-SDQBBNPISA-N	319.755	3.856	50	1	DHGF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCC[C@@H](Cl)C1	963613588	UZRUTRUNWAYBPO-XWCIJXRUSA-N	309.837	3.615	50	1	DHGF	
CC(C)C1=C2[C@@H]3C[C@H]4O[C@@](O)(C=C4C=O)[C@@]3(C)CC[C@]2(C)C=C1	2356538284	ZFSZXTDXLOPTHF-DLRXZHIHSA-N	314.425	3.548	50	1	DHGF	
Cc1cc(Cl)cc2nc(-c3ccc4c(c3)C(=O)OC4=O)[nH]c12	586909572	YPHWZDCRJJCEJG-UHFFFAOYSA-N	312.712	3.502	50	1	DHGF	
Fc1ccc2nc([C@@H](Cl)CCl)[nH]c2c1Br	587008860	RDQGPOPBLRINHD-BYPYZUCNSA-N	311.969	3.983	50	1	DHGF	
C=C[C@@](C)(CCC=C(C)C(=O)C=CC(C)(C)OO)OC(C)=O	2356634249	BCZPLJUGHXOZHA-KRWDZBQOSA-N	310.390	3.614	50	1	DHGF	
C1CCC2(C1)OOC1(CCCC1)OOC1(CCCC1)OO2	44431643	CUWMSZOXLQJTTR-UHFFFAOYSA-N	300.351	3.656	50	1	DHGF	
COc1cccc2nc([C@@H](Br)C(C)(C)F)[nH]c12	587087833	WCRZPYLMZYNRTJ-SNVBAGLBSA-N	301.159	3.756	50	1	DHGF	
CCOP(=O)(C[C@H](Cc1ccccc1)N=C=S)OCC	72107452	VTHQFEGRUUAIBV-AWEZNQCLSA-N	313.359	3.967	50	1	DHGF	
C[C@@H](Cl)/C=C/C(=O)N(CCC#N)Cc1ccc(Cl)cc1	103272742	ZPZKYXVIVVIIGH-STWLFGJUSA-N	311.212	3.766	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3cc([N+](=O)[O-])c(F)cc3[nH]2)cc1	587187597	JFILDGBNMXRGHT-SDQBBNPISA-N	322.299	3.983	50	1	DHGF	
C#C/C=C\C[C@@H](Cl)[C@H]1C[C@H]2OC(C)(C)O[C@@H]2C=C[C@@H](CC)O1	238748480	RSWOZFQIXHUZTF-ANUGBZTHSA-N	324.848	3.817	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1ccc(C(=O)Cl)cc1)O2	587371280	FERZMFKQDBOMHJ-OAHLLOKOSA-N	315.756	3.663	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1cc(SC#N)ccc1N	587918922	BQIUOXDPDFZMMQ-UHFFFAOYSA-N	314.797	3.904	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)([C@@H]1C[C@H]3CC[C@H]1C3)O2	587373842	TXCQWJMMVQVZIR-PZOITXESSA-N	319.832	3.956	50	1	DHGF	
CC(=O)OCC[C@H](C)C(=O)CCC(=CCl)C(Cl)Cl	2356306571	GSIKKOJPSUFPTR-QMMMGPOBSA-N	315.624	3.851	50	1	DHGF	
COC(=O)c1[nH]c(SSc2ccc(Cl)cc2)nc1C	1857751333	BNIJIMRFCPSBNX-UHFFFAOYSA-N	314.819	3.958	50	1	DHGF	
COc1cc2c3c(c1)O[C@H](c1cccc(CCl)c1)[C@@H](C2)C3=O	587423151	SVJZJDOWVKLFCK-KBXCAEBGSA-N	314.768	3.923	50	1	DHGF	
C[C@@]1(CCCCl)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962732102	WSWRGCMVKUYVMM-JSGCOSHPSA-N	319.754	3.567	50	1	DHGF	
N#Cc1ccc2c(C(=O)c3ccc(C(=O)Cl)s3)coc2c1	587279924	UWNZOIBKNFHDCK-UHFFFAOYSA-N	315.737	3.976	50	1	DHGF	
O=C1CS[C@H](c2c(F)cccc2Cl)N1[C@H]1CC[C@@H]1Cl	40380524	CHMLAWFAOHOIHB-LCWDIZFYSA-N	320.216	3.823	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2ccccc2C[C@@H]1Cl	587381699	JTQXONILNQEFJF-FUHWJXTLSA-N	313.784	3.601	50	1	DHGF	
CCOC(=O)Cc1c(CCl)[nH]c2cc(Cl)c(F)cc12	587629028	YJOBCVAVJBHEGJ-UHFFFAOYSA-N	304.148	3.805	50	1	DHGF	
Cl[C@@H]1CCCCCC[C@@]12NCCc1nc3ccccn3c12	962983349	LCKLTRKSEJPTSM-RHSMWYFYSA-N	303.837	3.637	50	1	DHGF	
CC(C)(C)c1ccc2nc(CCCCBr)[nH]c2n1	586972554	WLIQMNQLHARKQC-UHFFFAOYSA-N	310.239	3.973	50	1	DHGF	
CC(C)(O)/C=C/C[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O	59779389	NLSLPFHXVAAAEH-QVBKECMHSA-N	318.457	3.860	50	1	DHGF	
C=C(C(=O)OCCCl)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	73312731	HUIHKBLOZRTENN-GDLCADMTSA-N	310.821	3.666	50	1	DHGF	
O=[N+]([O-])c1ccc(NC(CCl)CCl)c(C(F)(F)F)c1	1911579953	OQRVZEIDSMPRBS-UHFFFAOYSA-N	317.094	3.872	50	1	DHGF	
FC(F)(F)Oc1ccc2nc(/C=C/CBr)[nH]c2c1	586974489	XBQNWCAHXCHJFG-OWOJBTEDSA-N	321.096	3.870	50	1	DHGF	
C[C@H](Cl)[C@@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587689031	OUQCBARYJUSNLU-BFHDXFOESA-N	320.633	3.965	50	1	DHGF	
COC(=O)CCCCCCC(=O)NN=C1CCCCCCC1	95808856	BGMPQXZYNQOMQF-UHFFFAOYSA-N	310.438	3.717	50	1	DHGF	
CC(=CCl)[C@@H]1CC(Cl)=C(C)[C@@](O)(CBr)O1	2356798159	OYFKPVWNRNMQOA-VHSXEESVSA-N	316.022	3.514	50	1	DHGF	
CCC(=O)/C=C/C=C/C=C(\C=O)C/C=C/CCCCC(=O)OC	238742268	YMUSIXKANAAQHB-SUZMGBHGSA-N	318.413	3.883	50	1	DHGF	
CCCC=CC=CCCC[C@@]1(OC)C=C[C@@H](CC(=O)OC)OO1	2356561025	NBDMNKOTFDFWNY-WMZOPIPTSA-N	324.417	3.862	50	1	DHGF	
C[C@H](CO)[C@H]1OC(C)(C)O[C@@]1(C)CO[Si](C)(C)C(C)(C)C	2356697815	RENXFIFXWACXAM-IOASZLSFSA-N	318.530	3.547	50	1	DHGF	
N#CC1=C(N)S[C@@H](C(=O)c2ccccc2)[C@@H]1c1cccs1	1022823	ZSWCIDGLTLFPMI-DZGCQCFKSA-N	312.419	3.524	50	3	DHGF	
CCCC[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@@]24OO3	169322837	UYVNDCPGEVTENG-OBYWRLHTSA-N	324.417	3.565	50	1	DHGF	
COc1cncc(/C=C(\C#N)c2c[nH]c3ccc(OC)cc23)c1	144535643	STQBPXCDUFKVOP-WLRTZDKTSA-N	305.337	3.644	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)([C@H]1C[C@H]3CC[C@H]1C3)O2	587373845	TXCQWJMMVQVZIR-XBPIAWKYSA-N	319.832	3.956	50	1	DHGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCl)N1	587688632	MRCZXRIAJIIERO-JMCQJSRRSA-N	306.606	3.576	50	1	DHGF	
COc1ccc2nc3ccc(CBr)cc3c(N)c2c1	58540844	KBRXDWJEGBHBKT-UHFFFAOYSA-N	317.186	3.874	50	1	DHGF	
CCCC=CC=CCCC[C@]1(OC)C=C[C@@H](CC(=O)OC)OO1	2356561023	NBDMNKOTFDFWNY-FUHWJXTLSA-N	324.417	3.862	50	1	DHGF	
Clc1cnc(Cl)c2[nH]c(CCCCBr)nc12	586971985	BMCGGXFPTSCPSZ-UHFFFAOYSA-N	323.021	3.982	50	1	DHGF	
C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H]2C(C=O)=C[C@@H](C=C(C)C)[C@H](O)[C@@H]12	38420763	CFQKEQFAVMVVIF-QIXFSGBHSA-N	316.441	3.589	50	1	DHGF	
N#Cc1ccc2c(C(=O)c3ccccc3C(=O)Cl)coc2c1	587279669	ZUTSJIWZGHBYSY-UHFFFAOYSA-N	309.708	3.914	50	1	DHGF	
CC[C@H](O)C=CC=CC=C(C=O)CC=CCCCCC(=O)OC	2356524757	NKFJLHZYNGKKEZ-SFHVURJKSA-N	320.429	3.675	50	1	DHGF	
N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C1/CCCCO1	89456230	HRMOCNZYAJZLSQ-OUKQBFOZSA-N	310.275	3.622	50	1	DHGF	
COC(=O)[C@@H]1C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)C1(C)C	209256903	XUTKBIOMSSOBKB-STQMWFEESA-N	314.498	3.555	50	1	DHGF	
C[C@H](Cl)C[C@@]1(c2ccc(F)cc2)NCCc2ccc(O)cc21	963343865	XWAMEEWDXDRKKP-SGTLLEGYSA-N	319.807	3.938	50	1	DHGF	
CCCCCCC/C=N/NC(=O)CCCCCCC(=O)OC	95808927	DEXROKJZIHQBFG-OBGWFSINSA-N	312.454	3.963	50	1	DHGF	
NC(=S)/N=N/c1c(O)n(CCCl)c2ccc(Cl)cc12	101477320	RUWYGVDBLMPHPH-FOCLMDBBSA-N	317.201	3.566	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3cc(C(=O)O)c(F)cc3[nH]2)cc1	587187117	CJNFAFZYSYUHTD-SDQBBNPISA-N	321.311	3.773	50	1	DHGF	
CC(C)CN(Cc1cccc(C#N)c1)C(=O)/C=C/[C@@H](C)Cl	103288108	YZKMLLBUKFSFEQ-HSBSLETESA-N	304.821	3.726	50	1	DHGF	
O=C1OC(=O)c2cc(-c3nc4cc5ccccc5cc4[nH]3)ccc21	586905849	FCTMFCPLCGQYRD-UHFFFAOYSA-N	314.300	3.694	50	1	DHGF	
C[C@@]1(CCCl)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587543809	LJLKJHGCXSDMKS-YOEHRIQHSA-N	318.756	3.741	50	1	DHGF	
N#C/C(=C\c1ccco1)C(=O)NCc1ccc(Cl)c(Cl)c1	95586061	YBMYYBYDDNPUAR-YRNVUSSQSA-N	321.163	3.810	50	1	DHGF	
CC(C)(C)c1ccc(OCC(=O)N/N=C\[C@H]2CC=CCC2)cc1	13139032	IGNBEDGYRVPNCA-HYTQYMIGSA-N	314.429	3.821	50	1	DHGF	
N#CC1=C(SCc2ccccc2)N=C(N)[C@@H](C#N)C12CCCC2	17357934	LBMYCWQXVQBSOX-CQSZACIVSA-N	322.437	3.726	50	1	DHGF	
O=C=Nc1ccc(C(=O)c2coc3cc([N+](=O)[O-])ccc23)cc1	587280076	ZUTQXIVVKIXSNU-UHFFFAOYSA-N	308.249	3.539	50	1	DHGF	
CCCc1c(O)ccc2c1O[C@](CCl)(CCCl)CC2=O	587461898	UZCDERCDHAPHOL-OAHLLOKOSA-N	317.212	3.916	50	1	DHGF	
CS(=O)(=O)c1ccc2[nH]c(CCl)c(-c3ccccc3)c2c1	587648794	HPVOWQQELQXWMY-UHFFFAOYSA-N	319.813	3.977	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1cc(N)ccc1SC#N	587919805	XJRMLUIZAWIEQQ-UHFFFAOYSA-N	314.797	3.904	50	1	DHGF	
CC(=CCC[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O)CO	2356684681	WCMOFROWEKZXFO-VNTMZGSJSA-N	318.457	3.862	50	1	DHGF	
Cc1ccc(NC(=O)N/N=C/c2ccc3ccccc3n2)cc1	49784759	GRQDJYQSINJZPN-XDHOZWIPSA-N	304.353	3.699	50	1	DHGF	
C=CCSS[C@H]1[C@@H](C)[C@H](C)[C@H]([S@@](=O)/C=C/C)[S@@]1=O	238782070	ZAZVWEDJVOFUSP-FNRKPFDDSA-N	324.558	3.523	50	1	DHGF	
C=C(C)[C@H](Br)C[C@@H](Br)/C(C)=C/C=O	28639147	ZFFLWDURCNGKGU-PSVJHUJZSA-N	310.029	3.625	50	1	DHGF	
O=C1CC2(CC(Br)C2)Oc2c1ccc1c2CCCC1	587498756	QDEPSBYFCSUUSH-UHFFFAOYSA-N	321.214	3.827	50	1	DHGF	
CC(C)(F)[C@H](Br)c1nc2cc(Cl)ncc2[nH]1	587087818	VQKRWTNJZDHHRT-MRVPVSSYSA-N	306.566	3.795	50	1	DHGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@](C)(CCl)N1	587690050	YYXVVYGRIFUMOI-JVXZTZIISA-N	306.606	3.576	50	1	DHGF	
CCc1ccc(C2OOC(c3ccc(C(=O)O)cc3)OO2)cc1	72175290	BAZUOIRAICQODV-UHFFFAOYSA-N	316.309	3.555	50	1	DHGF	
CCC1=C(C(=O)OC)[C@@H](c2ccccc2Cl)C(C#N)=C(C)N1	58575901	WGYWGUJYBDLPRA-HNNXBMFYSA-N	316.788	3.661	50	1	DHGF	
c1ccc([C@@H]2OO[C@H]3CCC[C@@](c4ccccc4)(OO2)O3)cc1	253636251	FUDOVENJQRRAAX-KSZLIROESA-N	314.337	3.975	50	1	DHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](Cl)[C@@H]2O	13649949	ZVXBOMPWDDRKPP-ZXXIGWHRSA-N	306.833	3.827	50	1	DHGF	
C/C(=N/NC(N)=O)c1ccc(Oc2ccc(Cl)cc2)cc1	27316165	OCQNENKIVQGXKU-ZDLGFXPLSA-N	303.749	3.525	50	1	DHGF	
FC(F)(F)c1cccc2nc(/C=C\CBr)[nH]c12	586974101	QOVQEJYFIQUKHW-DJWKRKHSSA-N	305.097	3.990	50	1	DHGF	
COc1ccc2[nH]cc3c2c1[C@@H](C)NC(c1cccnc1)=C3C#N	1772593520	OXUUZSHNBFNQQK-LLVKDONJSA-N	316.364	3.628	50	1	DHGF	
COOC1(OOCCC(=O)O)CCCCCCCCCCC1	38158835	JKCDZKVYGBCMLT-UHFFFAOYSA-N	318.410	3.988	50	1	DHGF	
C=C1C(CCCC)=C(C#N)C(=O)N1c1c(C)cccc1[N+](=O)[O-]	64426890	LHZXWKORMJCTSJ-UHFFFAOYSA-N	311.341	3.774	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@H]1CC[C@]1(C=O)[C@@H](O)CC(C=O)=CC[C@H]21	100256249	UDKRLAJJSYRYRU-YQXATGRUSA-N	318.457	3.694	50	1	DHGF	endogenous,in-man
COc1cc(O)cc2c1C(=O)OO[C@@H](C)CCCCCC=C2	299809085	YEQAQFUAXUIKFB-LBPRGKRZSA-N	306.358	3.855	50	1	DHGF	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1ccc(C#N)cc1	1857610524	XQUOMMBWBQNBPY-IBGZPJMESA-N	323.355	3.930	50	1	DHGF	
CC(C)[C@H]1CC(C)(C)C[C@]23O[C@]12C[C@H](Br)[C@@]3(C)O	13385984	HKFUCLWAUPZOKZ-OBRUSBNWSA-N	317.267	3.505	50	1	DHGF	
CC(C)C1=CC(=O)[C@]2(C)CC[C@@]3(C)C(=O)CC(C=O)=CC[C@@H]3[C@H]12	28655064	UVDJGUGLTDSECX-NMLACTOBSA-N	314.425	3.679	50	1	DHGF	
COC(C)(C)[C@@H](Br)c1nc2ccc(F)cc2[nH]1	586971128	MKNIXWIRQPSMKZ-JTQLQIEISA-N	301.159	3.563	50	1	DHGF	
Cc1ccc(C(=O)N/N=C/c2ccc(Cl)cc2Cl)c(O)c1	98085108	IDJDSWKIFMPJBM-QGMBQPNBSA-N	323.179	3.771	50	1	DHGF	
Nc1ccc(-c2ccc3nc([C@H](Cl)CCl)[nH]c3c2)cc1N	587007468	DGSNVNYJJGZFNK-SNVBAGLBSA-N	321.211	3.913	50	1	DHGF	
O=C(NNc1c(Cl)cncc1Cl)c1cc2ccccc2[nH]1	84653826	HCOLVCUFXCVEBR-UHFFFAOYSA-N	321.167	3.627	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1ccc(/C(N)=C/C#N)cc1	587905900	MFMMUCCYRPZTHU-YVLHZVERSA-N	308.768	3.572	50	1	DHGF	
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC=C2C#N	72110202	NQFWHWPKEITVRR-WTJPMNHOSA-N	313.441	3.629	50	1	DHGF	
[C-]#[N+]/C(Cc1ccc(OC)cc1)=C(\Cc1cc(O)ccc1O)[N+]#[C-]	135825062	IRXUFNXWOYXCEI-ISLYRVAYSA-N	320.348	3.942	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(Cc1ccccc1)O2	587372420	LESQFWSRMDWINK-SFHVURJKSA-N	315.800	3.763	50	1	DHGF	
CCOC(=O)O[C@H]1[C@H](Br)[C@@H]2CC[C@@]1(C)C2(C)C	31852559	XNKUKQNZIXMXIQ-MPXOCVNLSA-N	305.212	3.748	50	1	DHGF	
Cc1ccc2cccc(C(=O)NNCc3cccc(C)c3C)c2n1	473096759	ZTIZBSYHZLNLRD-UHFFFAOYSA-N	319.408	3.595	50	1	DHGF	
C[C@@](O)(CCl)c1cc2cc([N+](=O)[O-])c(C(F)(F)F)cc2[nH]1	28818387	OMYDBYPRNRMFBP-LLVKDONJSA-N	322.670	3.541	50	1	DHGF	
CC[C@H](O)C=CC=CC=C(C=O)CC=CCCCCC(=O)O	2356823923	GQEIJMLBJIHDFJ-KRWDZBQOSA-N	306.402	3.586	50	1	DHGF	
C=CCSS[C@@H]1[C@@H](C)[C@@H](C)[C@@H]([S@@](=O)/C=C\C)[S@]1=O	238773870	ZAZVWEDJVOFUSP-KYJOHJDGSA-N	324.558	3.523	50	1	DHGF	
COc1ccc(C(=O)N/N=C\C(C)=C\c2ccccc2)cc1OC	33309621	ALVVCWPXXOKABF-GKDFUCBUSA-N	324.380	3.523	50	3	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3cccc(C(=O)O)c3[nH]2)cc1	587188252	QGXRHYAFJABOAC-LCYFTJDESA-N	303.321	3.634	50	1	DHGF	
CCCNc1ncnc2c1cnn2C[C@H](Cl)c1ccccc1	40405553	YCIRVYLCSOSYEM-AWEZNQCLSA-N	315.808	3.628	50	1	DHGF	
N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C1\CCCCO1	89456227	HRMOCNZYAJZLSQ-SEYXRHQNSA-N	310.275	3.622	50	1	DHGF	
CC1(C)C[C@H](OCCCl)[C@]23CC[C@@H](O)[C@@](C)(CC[C@@H]12)C3	103218406	XWDQPNSQHXPVFZ-AUOOEQCUSA-N	300.870	3.988	50	1	DHGF	
F[C@@H](Cl)C(F)(F)OCCCOC(F)(F)[C@@H](F)Cl	2356488121	ZONKYPGIDGXLGL-RFZPGFLSSA-N	309.033	3.664	50	1	DHGF	
CCOC[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587499894	WLAWZWGRXQGJOC-KRWDZBQOSA-N	308.805	3.545	50	1	DHGF	
N#C/C(=C(/O)C(=O)O)c1cn(-c2ccc(F)cc2)c2ccccc12	101137565	FQNMVWGZJVZXNT-VKAVYKQESA-N	322.295	3.647	50	1	DHGF	
COc1cc2c3c(c1)O[C@@]1(CCC[C@]1(C)CCl)[C@@H](C2)C3=O	587421538	NAIKFSLRKVVMOX-VUCTXSBTSA-N	306.789	3.610	50	1	DHGF	
CCN(CC)c1cccc(C(=O)N/N=C(\C)c2cccc(C)c2)c1	103228992	XYWLQLKABSSOMN-LTGZKZEYSA-N	323.440	3.995	50	1	DHGF	
CCC1=C(C(=O)OC)[C@H](c2ccccc2Cl)C(C#N)=C(C)N1	62224658	WGYWGUJYBDLPRA-OAHLLOKOSA-N	316.788	3.661	50	1	DHGF	
Cc1ccc([C@@H](Br)CN(C)C)cc1Br	169345671	FINFLZQCLAJBJR-NSHDSACASA-N	321.056	3.755	50	1	DHGF	
Cc1ccnc2c1CCN[C@]2(Cc1ccccc1)[C@@H](C)Cl	963070163	FGDXEWHUNWHVOM-RDTXWAMCSA-N	300.833	3.601	50	1	DHGF	
CCCNc1nccc(/C(C#N)=C2\Nc3ccccc3S2)n1	13647716	QGPGRXIXOLSPGI-RVDMUPIBSA-N	309.398	3.708	50	1	DHGF	
C[C@H](Cl)/C=C/C(=O)N(CCC#N)Cc1ccc(Cl)cc1	103272741	ZPZKYXVIVVIIGH-DGDCUBRUSA-N	311.212	3.766	50	1	DHGF	
CC1=C(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(O)CCCC2=N1	104072541	NHLYHSCJHBBOFO-INIZCTEOSA-N	309.325	3.927	50	1	DHGF	
CCc1ccc(C(=O)NN(C(=O)c2ccccc2)C(C)(C)C)cc1	39158061	ZJOWBUQITMZDKJ-UHFFFAOYSA-N	324.424	3.835	50	1	DHGF	
Cc1ccnc2c1CCN[C@]2(C)c1ccc(COCCl)cc1	963074983	YXBKBYOSWOEIBP-GOSISDBHSA-N	316.832	3.512	50	1	DHGF	
CC1(C)[C@@H](OC(=O)OC2CCC2)CC[C@@]2(C)C[C@H]3C=C[C@@]12OO3	194982792	MEQBDNRKGYTEBV-IDCJVQTKSA-N	322.401	3.916	50	1	DHGF	
COCCN(C(=O)CCl)C(=C(C)C)c1ccc(C)cc1C	103189943	RWDIWFOHLWHXDJ-UHFFFAOYSA-N	309.837	3.768	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@@H]3CC=C(C=O)C[C@@H](O)[C@@]3(C=O)CC[C@H]12	257551888	UDKRLAJJSYRYRU-JEIKXUOUSA-N	318.457	3.694	50	1	DHGF	endogenous,in-man
F[C@@H](Cl)C(F)(F)OCCCOC(F)(F)[C@H](F)Cl	238735369	ZONKYPGIDGXLGL-SYDPRGILSA-N	309.033	3.664	50	1	DHGF	
C[C@@H](Cl)C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1	96178008	ZPGLKTJHUUFKFT-LLVKDONJSA-N	311.772	3.863	50	1	DHGF	
CC(C)[C@]1(OO)CC[C@](C)(N=C=S)[C@@H]2CC[C@@](C)(O)C=C21	238739142	RNTDOFFXRNYXPF-DMRZNYOFSA-N	311.447	3.614	50	1	DHGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](N=[N+]=[N-])O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	44386274	JVQQJODNASLXSI-ISOSDAIHSA-N	309.366	3.505	50	1	DHGF	
O=C(Cc1ccccc1)c1cc2cc(CCl)ccc2oc1=O	40465095	VGHDIDXMLKKYTC-UHFFFAOYSA-N	312.752	3.957	50	1	DHGF	
CC1=C(OCCCCCCBr)[C@H](C)SC1=O	28342164	KZORHCNITGYDHC-JTQLQIEISA-N	307.253	3.894	50	1	DHGF	
CC(C)(C)c1ccc(O)c(/C=N/NC(=O)c2cccs2)c1	28565039	WWWFSEVOUIQFJO-LICLKQGHSA-N	302.399	3.515	50	1	DHGF	
CC[C@H](C)[C@@H]1C=C[C@@]23OC(=CC=O)[C@@]1(C)[C@@H]2[C@H](C)C[C@H](C)[C@H]3O	2356626036	IHGAEHWJSSLSRR-CGURZDNSSA-N	318.457	3.730	50	1	DHGF	
C/C(N)=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1	110311429	RRTCMWOJTBAYET-ZCXUNETKSA-N	318.380	3.801	50	1	DHGF	
O=C1CS[C@@H](c2c(F)cccc2Cl)N1[C@H]1CC[C@@H]1Cl	40380525	CHMLAWFAOHOIHB-TXMMPKFLSA-N	320.216	3.823	50	1	DHGF	
COc1cc(OC)c2[nH]c(/C(C#N)=C/c3ccccc3)nc2c1	587188596	UHBCLCAOLOHXDA-MDWZMJQESA-N	305.337	3.644	50	1	DHGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc([C@H](N)N=O)cc3[nH]2)cc1	587186992	AFRCYXYIJXFXGY-LEHPZIBWSA-N	317.352	3.659	50	1	DHGF	
CC(=CCl)[C@@H]1CC(Cl)=C(C)[C@](O)(CBr)O1	2356798158	OYFKPVWNRNMQOA-UWVGGRQHSA-N	316.022	3.514	50	1	DHGF	
CCCCCCCCOC(=O)N/N=C/c1ccc([N+](=O)[O-])o1	49695400	IVFNQMJPIVDEEE-RVDMUPIBSA-N	311.338	3.608	50	1	DHGF	
C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@@]1(C)C=O	2356701177	WXQIZEMJEFMNNC-IOASZLSFSA-N	316.514	3.753	50	1	DHGF	
CCCC=CC=CCCC[C@@]1(OC)C=C[C@@H](CC(=O)O)OO1	2356808314	YQQIXQNYUDVOFB-RDJZCZTQSA-N	310.390	3.773	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(Cc1ccccc1)O2	587372419	LESQFWSRMDWINK-GOSISDBHSA-N	315.800	3.763	50	1	DHGF	
CC(C)C1=C2[C@@H]3C[C@H]4O[C@@](O)(C=C4C=O)[C@@]3(C)CC[C@]2(C)CC1	2356565652	GKBGUWADNOULOP-DLRXZHIHSA-N	316.441	3.772	50	1	DHGF	
O=P(CCCCN=C=S)(c1ccccc1)c1ccccc1	1857650627	JSICCMHJIHHXQM-UHFFFAOYSA-N	315.378	3.884	50	1	DHGF	
C/C(=N\NC(=O)Nc1ccccc1Cl)c1ccc(O)cc1	73353795	BVCBWNBPUWOMLE-VCHYOVAHSA-N	303.749	3.591	50	1	DHGF	
CC1(C)CC2=NC(S)=C(C#N)[C@@H](c3cccnc3)C2=C(O)C1	103538135	WTEWEYKSMFZULH-CQSZACIVSA-N	311.410	3.917	50	1	DHGF	
O=C1[C@H](Cl)[C@@H](c2ccccc2)N1c1ccc(O)c2ncccc12	49050671	MLYZWTJQDFSUHY-NVXWUHKLSA-N	324.767	3.636	50	1	DHGF	
Fc1c(Br)ccc2nc([C@@H](Cl)CCl)[nH]c12	587007544	FNNXCIAGAMGROQ-YFKPBYRVSA-N	311.969	3.983	50	1	DHGF	
COc1cc2c3c(c1)O[C@@](CCl)(CCC(C)C)[C@@H](C2)C3=O	587417958	QSPMOXJKXRTTTD-SUMWQHHRSA-N	308.805	3.856	50	1	DHGF	
CCOC(=O)Cc1c(CCl)[nH]c2ccc(F)c(Cl)c12	587628405	ODFBAFLGNRAPGF-UHFFFAOYSA-N	304.148	3.805	50	1	DHGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)([C@@H](C)Cl)N1	587689034	OUQCBARYJUSNLU-RBDZCENOSA-N	320.633	3.965	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3cccc([N+](=O)[O-])c3[nH]2)cc1	587187310	DMDQOBJIKFYAFS-LCYFTJDESA-N	304.309	3.844	50	1	DHGF	
CO[C@H]1O[C@@]2(C)OO[C@]13CCCC[C@@H]3C[C@@H]2Cc1ccccc1	101388267	RIEYSLAUMVQYDL-BCYZHJNNSA-N	318.413	3.845	50	1	DHGF	
Fc1cc2nc(CCCCBr)[nH]c2c(F)c1F	586972375	OMNWCRKXBRHFKQ-UHFFFAOYSA-N	307.113	3.698	50	1	DHGF	
CCC[C@]1(CCl)c2cc(OC)c(OC)cc2C[C@H](C)N1C	962618823	CGFLPARPDBVYSY-SJCJKPOMSA-N	311.853	3.814	50	1	DHGF	
COc1ccc([C@@]23CC[C@H]4CCCC[C@@]4(OO2)[C@H](OC)O3)cc1	100992597	QJLKKKNUYRCZEL-NKGKWGDASA-N	320.385	3.522	50	1	DHGF	
CO[C@@H]1O[C@@]2(c3ccccc3)OO[C@]13CCCC[C@@H]3C[C@@H]2C	102216059	JCAKSGLPGPKWFU-IREHDKGXSA-N	304.386	3.759	50	1	DHGF	
BrC/C=C\c1nc2cccc(Br)c2[nH]1	586972364	NWVKDMXAAFCWFS-DJWKRKHSSA-N	315.996	3.734	50	1	DHGF	
Fc1c(F)c(F)c2[nH]c(/C=C/CBr)nc2c1F	586974407	WETDWUPWTYJFMO-OWOJBTEDSA-N	309.060	3.527	50	1	DHGF	
CC(C)C1=C2[C@@H]3C[C@H]4O[C@@](O)(C=C4C=O)[C@]3(C)CC[C@@]2(C)CC1	2356565653	GKBGUWADNOULOP-MSJBJCGKSA-N	316.441	3.772	50	1	DHGF	
CCOc1ccc(/C(O)=C(\C#N)c2nc3ccccc3[nH]2)cc1	100704116	ZPDQKSQAUKCUQW-VKAVYKQESA-N	305.337	3.911	50	1	DHGF	
C#CCc1c(Cl)cc(N/C=N/OCCCl)cc1Cl	103180373	HGAJVLXSQHRURY-UHFFFAOYSA-N	305.592	3.780	50	1	DHGF	
CC(C)CN(Cc1ccc(C(=O)O)cc1)C(=O)/C=C/[C@H](C)Cl	103286508	VDBCIXIKGWZGCV-FAFAAHBOSA-N	323.820	3.553	50	1	DHGF	
COc1ccc2cc([C@H](C)C(=O)NN=C3CCCC3)ccc2c1	1857656170	FSCFELGKHFWNBI-ZDUSSCGKSA-N	310.397	3.998	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C1C[C@H](O)C/C(C=O)=C/C[C@@H]12	73160805	CAOCENHJSBFRBZ-GEJFIHCWSA-N	316.441	3.614	50	1	DHGF	
O=C(CBr)c1ccc(-c2ccccc2C(=O)O)cc1	13859867	TVUBUUPBUCLYJZ-UHFFFAOYSA-N	319.154	3.629	50	1	DHGF	
CC(C)(C)C(=O)NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl	1772600267	VEJYKBVAEQYEKK-UHFFFAOYSA-N	316.015	3.897	50	1	DHGF	
COc1cc(OC)c2[nH]c(/C(C#N)=C/c3ccc(C)cc3)nc2c1	587188499	UKSRORVHUZLGIB-RIYZIHGNSA-N	319.364	3.953	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1	587189013	ZITFJDCSZMEIBN-JYRVWZFOSA-N	304.309	3.844	50	1	DHGF	
O=C(CCl)NC(=O)Nc1ccc(OC2CCCCCC2)cc1	40918268	DUIQDIPCORUONZ-UHFFFAOYSA-N	324.808	3.675	50	1	DHGF	
CCCc1c(O)ccc2c1O[C@](C)(C(Cl)Cl)CC2=O	587458763	LEPVRCLFQQNTOR-AWEZNQCLSA-N	303.185	3.872	50	1	DHGF	
O=C1C[C@](CCl)(c2cocn2)Oc2c1ccc1c2CCCC1	587497811	LBGNWPCQYZSGLA-KRWDZBQOSA-N	317.772	3.653	50	1	DHGF	
C=C(CO)C[C@@H](/C=C(\C)CC/C=C(\C)CCl)OC(C)=O	5809861	HNVFPCPYQLPCHE-GIWVBXHCSA-N	300.826	3.768	50	1	DHGF	
[C-]#[N+]C1=C(C)Nc2onc(C)c2[C@H]1c1ccc2n[nH]c(C)c2c1	473183019	KACOIIYZHYEEES-OAHLLOKOSA-N	305.341	3.876	50	1	DHGF	
Cc1c(CCCl)[nH]c2c1c(Br)cc1n[nH]cc12	587620795	HFMKMRZIQQTPEN-UHFFFAOYSA-N	312.598	3.896	50	1	DHGF	
COc1ccc([C@@]23CC[C@H]4CCCC[C@@]4(OO2)[C@@H](OC)O3)cc1	100992602	QJLKKKNUYRCZEL-XFKAJCMBSA-N	320.385	3.522	50	1	DHGF	
CC1=CC[C@H]([C@]2(C)OC(C)(C)[C@H](Br)C[C@@H]2O)CC1	2356415784	WSYGUXYIITXMIS-XFMPKHEZSA-N	317.267	3.815	50	1	DHGF	
CCOC(=O)c1c([C@@H](C)Br)[nH]c2cc(F)ccc12	587632309	JGAQIUUJHJIWEH-SSDOTTSWSA-N	314.154	3.940	50	1	DHGF	
Cc1cc(C)cc(C(=O)N(NC(=O)c2ccccc2)C(C)(C)C)c1	1092856	RIQWCSUNJYMQFI-UHFFFAOYSA-N	324.424	3.889	50	1	DHGF	
C=C(c1cccn1C)N(C(=O)CCl)c1c(C)cccc1C	103198457	UZPYPLIAJOSLEU-UHFFFAOYSA-N	302.805	3.885	50	1	DHGF	
Cc1ccnc2c1CCN[C@@]2(Cc1ccccc1)[C@@H](C)Cl	963070160	FGDXEWHUNWHVOM-KDOFPFPSSA-N	300.833	3.601	50	1	DHGF	
CCOC(=O)c1[nH]c2cccc([N+](=O)[O-])c2c1CCCCCl	587645204	ZCMKKFMTVFAGLV-UHFFFAOYSA-N	324.764	3.814	50	1	DHGF	
CC(C)CN(Cc1ccc(C#N)cc1)C(=O)/C=C/[C@@H](C)Cl	103288116	BOVMTMZFXUMNPZ-CEOUIICOSA-N	304.821	3.726	50	1	DHGF	
COc1cc2c3c(c1)O[C@@](CCl)(c1ccccc1)[C@@H](C2)C3=O	587419746	ZFVFQXBKWIDMIO-KSSFIOAISA-N	314.768	3.577	50	1	DHGF	
CC[C@]1(CCl)N[C@H](C)Cc2ccc(F)c(Br)c21	587689971	YGILHGGUDXDPSR-AMIZOPFISA-N	320.633	3.967	50	1	DHGF	
CC(C)=CCCC(C)=C[C@@H]1C[C@]1(C=O)[C@@H]1CC=C(C=O)[C@@H]1C=O	2356666192	JJRGQMNMBLIDMV-IYWMVGAKSA-N	314.425	3.845	50	1	DHGF	
O=C(CNc1cccc(Cl)c1)N/N=C/c1ccccc1Cl	96167319	XUDPBFKCBAPFNB-DJKKODMXSA-N	322.195	3.556	50	1	DHGF	
CC(C)(C)c1ccc(C(=O)/N=C2\SSC3=NCCN32)cc1	137461773	HSJQRKBLPVEHAY-VKAVYKQESA-N	319.455	3.547	50	1	DHGF	
O=C(NN=C(c1ccccc1)c1ccccc1)Nc1ccncc1	96282432	GYGIBXHJGSWTKF-UHFFFAOYSA-N	316.364	3.656	50	1	DHGF	
C=C1C[C@@]2(CCCc3ccccc3[C@@H]2Br)OC1=O	1911572737	LDZFBYOFVDCPGP-DZGCQCFKSA-N	307.187	3.701	50	1	DHGF	
CC1(C)O[C@H]1CC/C(=C/CBr)CBr	73405494	PEOXLDQLIRPCLU-RDOCRHDPSA-N	312.045	3.660	50	1	DHGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@@H](O)C(C=O)=CCO	2356597270	BHXCSUCHIUZBFZ-SOAMZJECSA-N	320.473	3.654	50	1	DHGF	
COc1ccc(C[C@H](C#N)C(C#N)=Cc2ccc(O)cc2)cc1	2356698264	PHSASUILHLERKX-QGZVFWFLSA-N	304.349	3.690	50	1	DHGF	
Cc1cc(Br)c2[nH]c(CBr)nc2c1	586971833	ZQCVHGYKHKIRJT-UHFFFAOYSA-N	303.985	3.529	50	1	DHGF	
Fc1cc(Br)cc2nc([C@@H](Cl)CCl)[nH]c12	587007937	IXTWBVAOTMEVKR-YFKPBYRVSA-N	311.969	3.983	50	1	DHGF	
CC(=O)N(/N=C1/Sc2ccccc2C1=O)c1ccc(C)cc1C	227368	YQXATWOKTUWEGB-VHEBQXMUSA-N	324.405	3.958	50	1	DHGF	
O=C(N/N=C/c1ccccc1O)Nc1cccc2ccccc12	53296432	JFDCDKFVGJPKNE-XDHOZWIPSA-N	305.337	3.701	50	1	DHGF	
C=C(CC[C@H](O)c1ccccc1)[C@@H]1COC2(CCCC2)OO1	43356608	SFXVBZWAAPEWMZ-IRXDYDNUSA-N	304.386	3.674	50	1	DHGF	
CCCCCCCCCCC1=C(CCC(=O)O)C(=O)OC1=O	43562121	KVMOIGGQFIAKFX-UHFFFAOYSA-N	310.390	3.762	50	1	DHGF	
COc1ccc(/C(C#N)=C2\C=CC(=NO)c3ccccc32)cc1	263590910	CYCYSCSRPYPQLM-OZPHXFORSA-N	302.333	3.878	50	3	DHGF	
COC(=O)N/N=C(/C)c1ccc2ccccc2c1OC(F)F	6157651	GFAICPIOKVFZEI-NVMNQCDNSA-N	308.284	3.521	50	1	DHGF	
FC(F)(F)c1cccc(-c2ccc3nnc(CCl)n3n2)c1	27708135	MHNJFTJMKALMKJ-UHFFFAOYSA-N	312.682	3.549	50	1	DHGF	
COc1cc2c3c(c1)O[C@@]1(CCCCC[C@H]1Cl)[C@@H](C2)C3=O	587421564	QAKXXRCZEBEWHI-QEORTHHSSA-N	306.789	3.753	50	1	DHGF	
C=CCSS[C@@H]1[C@H](C)[C@H](C)[C@H]([S@](=O)C=CC)[S@]1=O	2356492268	ZAZVWEDJVOFUSP-VEYUTVQPSA-N	324.558	3.523	50	1	DHGF	
CC(=CC=O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@@H](O)C(=O)C[C@@]12C	2356740929	UUEMHYJUQLXVQF-LBKNJMOBSA-N	318.457	3.860	50	1	DHGF	
CC(C)C(=O)OCC1=CC=C(COC(=O)C(C)C)SS1	19673	JVSYKHPVRAFMHB-UHFFFAOYSA-N	316.444	3.548	50	1	DHGF	
C=C(c1ccc(Cl)cc1)[C@H]1COC2(CCC(=O)CC2)OO1	43523886	APQYAGWQXBJPIW-OAHLLOKOSA-N	308.761	3.540	50	1	DHGF	
CC(=O)OCC[C@H](C)C(=O)CC/C(=C\Cl)C(Cl)Cl	44352570	GSIKKOJPSUFPTR-VKHJRQFRSA-N	315.624	3.851	50	1	DHGF	
Clc1cc2nc(CCCCBr)[nH]c2nc1Cl	586972276	LDRCPPLPDKJIKT-UHFFFAOYSA-N	323.021	3.982	50	1	DHGF	
CC(C)(F)[C@@H](Br)c1nc2ccc([N+](=O)[O-])cc2[nH]1	587086851	HUSWBOCSLMFXFD-VIFPVBQESA-N	316.130	3.655	50	1	DHGF	
N#C/C(=C\C=C/c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[nH]1	6147351	NCBUBVAEPBALGP-DVJFJSKXSA-N	306.281	3.684	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)([C@@H]1C[C@H]3CC[C@H]1C3)O2	587373834	TXCQWJMMVQVZIR-LFPKGMGHSA-N	319.832	3.956	50	1	DHGF	
CS(=O)(=O)/C(C#N)=C/c1c(-c2ccccc2)[nH]c2ccccc12	473248210	LVIPDWPOXUEJCH-SDNWHVSQSA-N	322.389	3.744	50	1	DHGF	
O=C(N/N=C/c1ccc(-c2ccc(F)cc2)o1)c1ccccc1O	71331106	KTPPSIJLONZQNR-RGVLZGJSSA-N	324.311	3.555	50	1	DHGF	
CN(C)c1ccc2c(c1)OC(N)=C(C#N)[C@@H]2CCc1ccccc1	13586213	MPFWTMNJVPYCHO-MRXNPFEDSA-N	319.408	3.555	50	1	DHGF	
CC(C)(C)OC(=O)O[C@H]1CC[C@H]2C[C@@H]3C=C[C@@]2(OO3)C1(C)C	100770696	BFPLMMBEBWHXFA-MRHIQRDNSA-N	310.390	3.772	50	1	DHGF	
Cc1sc2c(c1C)CCN[C@]2(CCCCl)c1ncco1	963018128	DXBBPBGRIZSRFZ-HNNXBMFYSA-N	310.850	3.761	50	1	DHGF	
N#CSc1ccc(-n2ncc3ccc(Cl)cc3c2=O)cc1	587654510	KPPBHKQSDCHJQG-UHFFFAOYSA-N	313.769	3.612	50	1	DHGF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]21CCC[C@H](Cl)C1	963613583	UZRUTRUNWAYBPO-NVGCLXPQSA-N	309.837	3.615	50	1	DHGF	
CC(C)[C@]1(OO)CC[C@](C)(N=C=S)[C@H]2CC[C@@](C)(O)C=C21	2356550663	RNTDOFFXRNYXPF-DRPJVOAASA-N	311.447	3.614	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H]3CC=C(C=O)C[C@H](O)CC3=CC(=O)[C@@H]12	2356415949	CAOCENHJSBFRBZ-WBQJQJEBSA-N	316.441	3.614	50	1	DHGF	
CCCC(=O)Nc1n[nH]c2cc(-c3ccc4c(c3)COO4)ccc12	49775698	JRWMPEWOMOZFSY-UHFFFAOYSA-N	323.352	3.793	50	1	DHGF	
CCC(=O)C=CC=CC=C(C=O)CC=CCCCCC(=O)O	2356808285	YPXVFRGNBJBCOX-UHFFFAOYSA-N	304.386	3.795	50	1	DHGF	
C=C1[C@@H](Cl)CC[C@]2(C)[C@@H]1CC[C@@]13C(=O)[C@H]4[C@H](C[C@H]12)[C@]4(C)C3=O	101423744	SDORPLKGZBEQDH-WSVJIQKKSA-N	318.844	3.771	50	1	DHGF	
C=C[C@@](C)(O)C/C=C1\[C@H](C)C(=O)C[C@H](Br)C1(C)C	137199528	WYSLNCUJDAJWAT-ZIRXLCMSSA-N	315.251	3.639	50	1	DHGF	
COc1cc2nc(/C(C#N)=C\c3ccccc3)[nH]c2cc1OC	587188967	XCJIKKDLAJPSQT-JYRVWZFOSA-N	305.337	3.644	50	1	DHGF	
C=C1CC[C@](C)(C=CC[C@]2(C)CC[C@H]([C@H](C)C(=O)O)OO2)O1	2356802551	SJXXHAQORCUXNT-HDEZJCGLSA-N	310.390	3.606	50	1	DHGF	
[C-]#[N+]/C(Cc1ccc(OC)cc1)=C(/CC1(O)CCC(=O)CC1)[N+]#[C-]	238732352	CRGFGBGZXAOUCP-ZCXUNETKSA-N	324.380	3.552	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C1C[C@@H](O)C/C(C=O)=C/C[C@@H]12	73160799	CAOCENHJSBFRBZ-NCHDBPRESA-N	316.441	3.614	50	1	DHGF	
CCCCOc1ccc(C(=O)C(Cl)Cl)cc1[N+](=O)[O-]	1857765724	ZYCALXZEIHFRHF-UHFFFAOYSA-N	306.145	3.760	50	1	DHGF	
O=C(Oc1ccccc1)c1cc2cc(CCl)ccc2oc1=O	1660776	VLAVQNSKKDLVGI-UHFFFAOYSA-N	314.724	3.751	50	1	DHGF	
C/C(=C/C=O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H](O)[C@]2(C)O	238739905	FHGDVJFLHNYKMZ-MOGGXYMVSA-N	322.489	3.876	50	1	DHGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCl)N1	587684486	KPKJCGSNXBCASX-OQPBUACISA-N	320.633	3.967	50	1	DHGF	
COC(C)(C)[C@@H](Br)c1nc2cc(C)cc(F)c2[nH]1	586970437	AVFPBHVTISXHBN-NSHDSACASA-N	315.186	3.871	50	1	DHGF	
N#C/C(=C(/O)CCl)c1nc2c(s1)CCc1ccccc1-2	101783213	MSZHWSZEORFAGQ-QXMHVHEDSA-N	302.786	3.940	50	1	DHGF	
COc1cc2c3c(c1)O[C@H](c1cc(CCl)cs1)[C@@H](C2)C3=O	587450533	HHEFLDJRSKOBHX-ZBEGNZNMSA-N	320.797	3.984	50	1	DHGF	
COc1cc(/C(C#N)=C/c2ccc(C)c(N)c2)cc(OC)c1OC	13780612	JRMRAZVHMPIBQF-VIZOYTHASA-N	324.380	3.667	50	1	DHGF	
Cc1cc2[nH]c([C@@H](Br)C(C)(C)F)nc2c(C)n1	587087289	OBIODYFOODLZJV-SNVBAGLBSA-N	300.175	3.759	50	1	DHGF	
Oc1c(Br)ccc2nc([C@@H](Cl)CCl)[nH]c12	587007903	IHLCOXWEDGOCFJ-YFKPBYRVSA-N	309.978	3.550	50	1	DHGF	
CCOC(=O)c1c([C@@H](C)Br)[nH]c2cccc(F)c12	587632807	RAJBUWKRGPMTQH-SSDOTTSWSA-N	314.154	3.940	50	1	DHGF	
CCCC[C@H]1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	38158812	UYVNDCPGEVTENG-REMDBXRQSA-N	324.417	3.565	50	1	DHGF	
O=C(CCC12CC3CC(CC(C3)C1)C2)N/N=C/c1ccco1	653873821	UHOOIECUDDLVDQ-XDHOZWIPSA-N	300.402	3.726	50	1	DHGF	
CC(C=O)=C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1C(C)(C)C(=O)CC[C@@]12C	2356607684	ZWLAVVPCVLMDMY-QBTDHISASA-N	316.441	3.903	50	1	DHGF	
[C-]#[N+]C1=C(C)Nc2onc(C)c2[C@@H]1c1ccc2n[nH]c(C)c2c1	473183018	KACOIIYZHYEEES-HNNXBMFYSA-N	305.341	3.876	50	1	DHGF	
COC(C)(C)[C@@]1(CCl)CC(=O)c2ccc3c(c2O1)CCCC3	587498342	NDTZJNKRLRGPRX-SFHVURJKSA-N	322.832	3.933	50	1	DHGF	
C=C(C)[C@@H](Br)C[C@H](Br)/C(C)=C/C=O	28639150	ZFFLWDURCNGKGU-DQRKKKBRSA-N	310.029	3.625	50	1	DHGF	
O=C(N/N=C\c1cccc(F)c1)c1csc2c1CCCC2	33307750	FXGPZKOMGUCXQE-NVMNQCDNSA-N	302.374	3.530	50	1	DHGF	
CC(C)(C)C12COC(c3ccccc3N=C=S)(OC1)OC2	13649926	QONHRAPUQJBQKC-UHFFFAOYSA-N	305.399	3.641	50	1	DHGF	
CCOC(=O)O[C@@H]1[C@@H](Br)[C@@H]2CC[C@@]1(C)C2(C)C	31852552	XNKUKQNZIXMXIQ-QISWUMQESA-N	305.212	3.748	50	1	DHGF	
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](N=[N+]=[N-])O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	44386341	JVQQJODNASLXSI-KDTBHNEXSA-N	309.366	3.505	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@]1(C=O)[C@@H](O)CC(C=O)=CC[C@H]21	100256246	UDKRLAJJSYRYRU-SQIBXOBRSA-N	318.457	3.694	50	1	DHGF	endogenous,in-man
CC1(C)CCC[C@@]2(C)[C@@H]3CC=C(C=O)C[C@H](O)[C@@]3(C=O)CC[C@H]12	257551887	UDKRLAJJSYRYRU-HDHSKVTNSA-N	318.457	3.694	50	1	DHGF	endogenous,in-man
COC(=O)c1cccc2nc(/C(C#N)=C/c3ccc(C)cc3)[nH]c12	587187059	BLQTZAATKJJNMZ-GXDHUFHOSA-N	317.348	3.722	50	1	DHGF	
C#CC=CC[C@H](Cl)[C@@H]1C[C@@H]2OC(C)(C)O[C@H]2C=C[C@H](CC)O1	2356774158	RSWOZFQIXHUZTF-WOYTXXSLSA-N	324.848	3.817	50	1	DHGF	
Cc1ccc(/C=C(\C#N)c2nc3cc4c(cc3[nH]2)OCO4)cc1	587188986	ZDRPOEVZLBZYOH-AWNIVKPZSA-N	303.321	3.664	50	1	DHGF	
CCO/C=C(\C#N)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587507008	PXHINKXMWRTVFX-XUDAUXSOSA-N	311.381	3.733	50	1	DHGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1C[C@H](O)C(C=O)=CCO	2356597267	BHXCSUCHIUZBFZ-AJYBTWMASA-N	320.473	3.654	50	1	DHGF	
FC(F)(F)c1ccc2nc(/C=C/CBr)[nH]c2c1	586974389	WBLLZXMIDRTJFW-OWOJBTEDSA-N	305.097	3.990	50	1	DHGF	
C=C[C@](C)(O)CC=C1[C@@H](C)C(=O)C[C@H](Br)C1(C)C	2356430614	WYSLNCUJDAJWAT-DGFSRKRXSA-N	315.251	3.639	50	1	DHGF	
CC(=CC=O)CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@H](O)[C@]2(C)O	2356457953	FHGDVJFLHNYKMZ-FFDFYAMSSA-N	322.489	3.876	50	1	DHGF	
[C-]#[N+]C(=C\c1ccc(O)c(O)c1)/C(=C/c1ccc(O)c(O)c1)[N+]#[C-]	95851700	ZKYALRSZGHMWMS-PVRNWPCDSA-N	320.304	3.730	50	1	DHGF	
C=CCC[C@@]1(CBr)CC(=O)c2cc(C)cc(N)c2O1	587375822	UVZQAOPBCVYUEZ-HNNXBMFYSA-N	324.218	3.642	50	1	DHGF	
C[C@H](Cl)[C@]1(C)N[C@H](C)Cc2cc(Br)c(F)cc21	587689121	PUKJHCVWATXZTJ-UJVNDKKSSA-N	320.633	3.965	50	1	DHGF	
C[C@H](Cl)C[C@]1(c2ccc(F)cc2)NCCc2ccc(O)cc21	963343863	XWAMEEWDXDRKKP-KPZWWZAWSA-N	319.807	3.938	50	1	DHGF	
C[C@]1(Cl)C[C@]2(C)O[C@]2(C=CCl)C[C@H]1Br	2356450474	WBXHOGVKFYXMBX-XFWSIPNHSA-N	300.023	3.821	50	1	DHGF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]2(CCl)C(C)(C)C	963612543	SCAIEBKHQLJEDX-GTNSWQLSSA-N	311.853	3.718	50	1	DHGF	
CC=C(C)C=CCCC[C@]1(OC)C[C@H](C)[C@H](CC(=O)O)OO1	2356515535	RVGXWFORWDIYTP-YQQAZPJKSA-N	312.406	3.853	50	1	DHGF	
Clc1cc2nc(/C=C/CBr)[nH]c2nc1Cl	586973714	NCGNPTLMYRIFLY-OWOJBTEDSA-N	306.978	3.673	50	1	DHGF	
C=C(C)[C@@H](Br)C[C@@H](Br)/C(C)=C/C=O	28639144	ZFFLWDURCNGKGU-GNKRQNHBSA-N	310.029	3.625	50	1	DHGF	
Cn1cc(/C=C(\C#N)S(=O)(=O)c2ccccc2)c2ccccc21	473247582	FWKFMCPQXITYNN-LFIBNONCSA-N	322.389	3.517	50	1	DHGF	
CC(C)=CCCC(C)=C[C@@H]1C[C@]1(C=O)[C@H]1CC=C(C=O)[C@H]1C=O	2356666197	JJRGQMNMBLIDMV-YSTOQKLRSA-N	314.425	3.845	50	1	DHGF	
C[C@@]12CC3C[C@@]1(C)CC3(C(=O)NNc1ccccc1Cl)C2	1772627490	SRTPJHDMWSZRKW-SWSPDFSFSA-N	304.821	4.000	50	1	DHGF	
CCCC=CC=CCCC[C@]1(OC)C=C[C@H](CC(=O)O)OO1	2356808313	YQQIXQNYUDVOFB-NVXWUHKLSA-N	310.390	3.773	50	1	DHGF	
C/C(=C\C=O)CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1CC[C@@H](O)[C@]2(C)O	238738829	FHGDVJFLHNYKMZ-GMVHPELISA-N	322.489	3.876	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3cc4c(cc3[nH]2)OCCO4)cc1	587189038	ZKUNCFDTNUDCIS-ZSOIEALJSA-N	317.348	3.707	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(CCCCl)O2	587376863	UNDFLRGDXPZHGK-AWEZNQCLSA-N	302.201	3.539	50	1	DHGF	
CN(C)c1ccc2c(c1)OC(N)=C(C#N)[C@H]2CCc1ccccc1	13586214	MPFWTMNJVPYCHO-INIZCTEOSA-N	319.408	3.555	50	1	DHGF	
CC(C)(O)/C=C/C[C@]1(C)CCC[C@]2(C)[C@H](C=O)C(C=O)=CC[C@H]12	238753593	NLSLPFHXVAAAEH-LPQXDXBGSA-N	318.457	3.860	50	1	DHGF	
[C-]#[N+]/C(Cc1ccc(OC)cc1)=C(/Cc1cc(O)ccc1O)[N+]#[C-]	216006572	IRXUFNXWOYXCEI-ZCXUNETKSA-N	320.348	3.942	50	1	DHGF	
CC[C@@]1(CCl)N[C@@H](C)Cc2ccc(F)c(Br)c21	587689974	YGILHGGUDXDPSR-SDBXPKJASA-N	320.633	3.967	50	1	DHGF	
N#C[C@H]1CCCCCCCCCCC(=O)N(CCCl)C1=O	5566832	WMFBVLZAVKFOPD-CQSZACIVSA-N	312.841	3.635	50	1	DHGF	
NC(=O)N/N=C/c1ccc(Oc2ccc(Cl)c(Cl)c2)cc1	27313641	JDSAPELXZAXKBB-QGMBQPNBSA-N	324.167	3.788	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H]3CC=C(C=O)C[C@H](O)CC3=CC(=O)[C@H]12	2356415947	CAOCENHJSBFRBZ-IXIUHKBRSA-N	316.441	3.614	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C=O)[C@@H](O)CC(C=O)=CC[C@@H]12	33831296	UDKRLAJJSYRYRU-JOMPHRNESA-N	318.457	3.694	50	1	DHGF	in-man
COc1cc(OC)c2[nH]c(/C(C#N)=C\c3ccc(C)cc3)nc2c1	587188501	UKSRORVHUZLGIB-ZSOIEALJSA-N	319.364	3.953	50	1	DHGF	
O=C(Cl)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)c1coc2ccccc12	587280589	KXHCDMQSSJRXKM-UNNXFLIFSA-N	300.741	3.819	50	1	DHGF	
O=C(C[C@H]1C[C@H]2CC[C@@H]1C2)NNc1c(Cl)cncc1Cl	84652570	JMRRIWFHAJMHMO-IVZWLZJFSA-N	314.216	3.658	50	1	DHGF	
BrC/C=C/c1nc2cccc(Br)c2[nH]1	586972365	NWVKDMXAAFCWFS-GORDUTHDSA-N	315.996	3.734	50	1	DHGF	
COc1cc2nc(/C=C\CBr)[nH]c2cc1Cl	586974138	RFHLKKPVTJFHND-IHWYPQMZSA-N	301.571	3.633	50	1	DHGF	
CC(C)(C)OC(=O)O[C@H]1CC[C@@H]2C[C@@H]3C=C[C@@]2(OO3)C1(C)C	100770701	BFPLMMBEBWHXFA-XREXNNHRSA-N	310.390	3.772	50	1	DHGF	
N#C[C@@H]1CCCCCCCCCCC(=O)N(CCCl)C1=O	5566831	WMFBVLZAVKFOPD-AWEZNQCLSA-N	312.841	3.635	50	1	DHGF	
CCCc1c(O)ccc2c1O[C@@](CCl)(c1ccc[nH]1)CC2=O	587460637	OHAHMXUNQVIXDI-KRWDZBQOSA-N	319.788	3.772	50	1	DHGF	
CO[C@H]1O[C@@]2(C)OO[C@]13CCCC[C@@H]3C[C@@H]2c1ccccc1	101365114	RIOVLBPPTKZPES-ZBRFXRBCSA-N	304.386	3.770	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCCC[C@@H]1Br)O2	587371084	CUAVQSYWZLJXIN-ZFWWWQNUSA-N	324.218	3.619	50	1	DHGF	
CC(C)(C)OC(=O)O[C@@H]1CC[C@@H]2C[C@@H]3C=C[C@@]2(OO3)C1(C)C	100770698	BFPLMMBEBWHXFA-ZHRONYKTSA-N	310.390	3.772	50	1	DHGF	
CC(C)(O)/C=C/C[C@]1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@H]12	238750766	NLSLPFHXVAAAEH-DDNWGFFZSA-N	318.457	3.860	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1cnc([C@H](C)Cl)nc1	587908483	XRNDPYBEZSYYTF-JTQLQIEISA-N	307.180	3.838	50	1	DHGF	
CCc1ccccc1C(=O)N(NC(=O)c1ccccc1)C(C)(C)C	103179451	ZTRFLUQOXMKABJ-UHFFFAOYSA-N	324.424	3.835	50	1	DHGF	
C=C(CC[C@@H](O)c1ccccc1)[C@@H]1COC2(CCCC2)OO1	43356609	SFXVBZWAAPEWMZ-SJORKVTESA-N	304.386	3.674	50	1	DHGF	
Cc1cc2[nH]c([C@H](Br)C(C)(C)F)nc2c(C)n1	587087288	OBIODYFOODLZJV-JTQLQIEISA-N	300.175	3.759	50	1	DHGF	
COc1cc(/C(C#N)=C\c2ccc(C)c(N)c2)cc(OC)c1OC	13780602	JRMRAZVHMPIBQF-CHHVJCJISA-N	324.380	3.667	50	1	DHGF	
CC1(C)CC2=NC(S)=C(C#N)[C@H](c3cccnc3)C2=C(O)C1	103538144	WTEWEYKSMFZULH-AWEZNQCLSA-N	311.410	3.917	50	1	DHGF	
O=C(O)c1cccc2c(CCCl)c(CCCCl)[nH]c12	587639214	XZYGXEUXEWXXIE-UHFFFAOYSA-N	300.185	3.819	50	1	DHGF	
C=C[C@](C)(O)CC=C1[C@H](C)C(=O)C[C@H](Br)C1(C)C	2356430615	WYSLNCUJDAJWAT-XEGUGMAKSA-N	315.251	3.639	50	1	DHGF	
CCCNc1ncnc2c1cnn2C[C@@H](Cl)c1ccccc1	40405556	YCIRVYLCSOSYEM-CQSZACIVSA-N	315.808	3.628	50	1	DHGF	
CC1=CC[C@H]([C@]2(C)OC(C)(C)[C@@H](Br)C[C@@H]2O)CC1	2356415782	WSYGUXYIITXMIS-ABHRYQDASA-N	317.267	3.815	50	1	DHGF	
C=CCSS[C@@H]1[C@H](C)[C@H](C)[C@H]([S@@](=O)/C=C\C)[S@@]1=O	238784156	ZAZVWEDJVOFUSP-UCMZPMBZSA-N	324.558	3.523	50	1	DHGF	
C=C[C@](Br)(CBr)CC[C@H]1OC1(C)C	1856069	XVGUTIOYSVDYGM-PSASIEDQSA-N	312.045	3.659	50	1	DHGF	
COc1ccc2nc([C@@H](Br)C(C)(C)F)[nH]c2c1	587086969	KMSMTXBBHVPUOU-SNVBAGLBSA-N	301.159	3.756	50	1	DHGF	
C[C@]1(CC(=O)NCc2ccccc2)CC2(CCCCC2)OO1	49723352	QYTACXZTNNCTPA-KRWDZBQOSA-N	303.402	3.506	50	1	DHGF	
Oc1ccc2c(c1)[C@@H](c1ccc(OCCCCl)cc1)NCC2	963328789	IWVBDRKGJJNZJN-GOSISDBHSA-N	317.816	3.635	50	1	DHGF	
CC[C@H](C)[C@@H]1[C@H]2C=C3[C@H]([C@H](C)C[C@@H](C)[C@H]3O)[C@@]1(C)C(=CC=O)O2	2356424783	VLVIMVZGQOTSGT-BESJSSBYSA-N	318.457	3.730	50	1	DHGF	
N#C/C(=C/c1ccccc1)c1nc2cc3c(cc2[nH]1)NC(=O)CC3	587187195	DNSUXVRVNLQBIJ-ZSOIEALJSA-N	314.348	3.512	50	1	DHGF	
CCOC(=O)c1[nH]c2cc([N+](=O)[O-])ccc2c1CCCCCl	587645109	VRIGMIHZTMPUAQ-UHFFFAOYSA-N	324.764	3.814	50	1	DHGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](C)([C@@H](C)Cl)N1	587689119	PUKJHCVWATXZTJ-OTPXZMOZSA-N	320.633	3.965	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1c(C)nn(CCl)c1C	587902997	UJVZZEZFOSPGAO-UHFFFAOYSA-N	309.196	3.758	50	1	DHGF	
CCCN1[C@H](C)Cc2ccccc2[C@@H]1[C@@H](Br)C(C)=O	963226925	IQMOVIQLLQPHBR-XFBWCDHKSA-N	324.262	3.737	50	1	DHGF	
CC(C)=CC[C@@H]1C(C)=CC=C(C=O)[C@@]1(C)C(=O)C=CC(C)(C)O	2356329238	YXSKMJPPIWBXCW-YLJYHZDGSA-N	316.441	3.947	50	1	DHGF	
Cc1sc2c(c1C)CCN[C@@]2(CCl)c1ccc(F)cn1	963008133	JRTUYJYEXMLGDM-HNNXBMFYSA-N	310.825	3.527	50	1	DHGF	
CC1(C)[C@@H](Br)CC[C@]2(C)O[C@H]3COCC3=CC[C@H]12	13371075	DDKCCVWYONKPQR-XFMPKHEZSA-N	315.251	3.690	50	1	DHGF	biogenic
CC(=O)[C@@H](Br)C[C@@H](Br)C(C)(C)Cl	2356802652	SNDGAHKDDDHIPG-NKWVEPMBSA-N	320.452	3.510	50	1	DHGF	
[C-]#[N+]/C(Cc1ccc(OC)cc1)=C(\CC1(O)CCC(=O)CC1)[N+]#[C-]	138930482	CRGFGBGZXAOUCP-ISLYRVAYSA-N	324.380	3.552	50	1	DHGF	
O=C(N/N=C/c1ccc(O)cc1)c1ccc(-c2ccc(F)cc2)o1	71341323	QSPUXTXRVJUCCP-RGVLZGJSSA-N	324.311	3.555	50	1	DHGF	
CC(C)[C@@H](Cl)CC[C@@](C)(Cl)C(=O)CBr	1856194	CATNWVXWJBNKHQ-WCBMZHEXSA-N	304.055	3.992	50	1	DHGF	
CC(/C=C/[C@@H](Cl)[C@@](C)(Cl)CBr)=C\C=O	28639158	SGOCPOPBYBKLBI-KVEYSHIESA-N	300.023	3.688	50	1	DHGF	
Cc1nc(Nc2nc3ccccc3[nH]2)nc(Cl)c1CCCl	13216437	QXLKYOMBVBDREG-UHFFFAOYSA-N	322.199	3.840	50	1	DHGF	
C[C@H](CO)C1=C2[C@H]3CC=C(C=O)CC(=O)[C@]3(C)CC[C@@]2(C)CC1	38317050	QCQNVTLNEHGTQY-SFNSOECISA-N	316.441	3.616	50	1	DHGF	
CC(C)CN(Cc1ccc(C=O)cc1)C(=O)/C=C/[C@@H](C)Cl	103286503	CYBNXORZARYOKL-CEOUIICOSA-N	307.821	3.667	50	1	DHGF	
FC(F)(F)c1cccc2nc(/C=C/CBr)[nH]c12	586974105	QOVQEJYFIQUKHW-GORDUTHDSA-N	305.097	3.990	50	1	DHGF	
CC1=CC[C@H](O)C(C=O)=C[C@@H]2[C@H](CC[C@@]3(C)O[C@@H]3CC1)C2(C)C	2356511930	QXLCEZLTKPGSLD-NMDDUFOESA-N	318.457	3.813	50	1	DHGF	
C[C@@H]1[C@@H](N=[N+]=[N-])O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@]42OO3	42852360	JVQQJODNASLXSI-FVTRGHSBSA-N	309.366	3.505	50	1	DHGF	
CC(C)CN(Cc1ccccc1C#N)C(=O)/C=C/[C@@H](C)Cl	103277810	QXOSFMZNYHYYJZ-MYSGNRETSA-N	304.821	3.726	50	1	DHGF	
CC(C)(F)[C@H](Br)c1nc2ccnc(Cl)c2[nH]1	587087486	QXQGGVUWPFDIGN-SSDOTTSWSA-N	306.566	3.795	50	1	DHGF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]2(CCl)C(C)(C)C	963612181	SCAIEBKHQLJEDX-DIFFPNOSSA-N	311.853	3.718	50	1	DHGF	
C/C(=N\NC(=O)c1cccc2ccccc12)c1ccccc1O	13954654	XTDPXEKJVVKHKB-DEDYPNTBSA-N	304.349	3.699	50	1	DHGF	
CCO/C(O)=C(C#N)/C=N/c1ccccc1OC(F)(F)F	101567838	VWIXJDVHFXTARQ-VYPTZEEMSA-N	300.236	3.617	50	1	DHGF	
CCc1ccc(C(=O)N/N=C\c2ccc(Cl)cc2Cl)nc1	13111650	UKYMPJPEQLJOMT-OCKHKDLRSA-N	322.195	3.715	50	1	DHGF	
COc1cc2c3c(c1)O[C@@](CCl)(C1CCCC1)[C@@H](C2)C3=O	587419392	CUPLQLVUTNAKOX-GUYCJALGSA-N	306.789	3.610	50	1	DHGF	
COc1ccc(-c2ccc3cccc4c3c2C(=O)OC4=O)cc1	85773071	QJNMPLSUKPHYQK-UHFFFAOYSA-N	304.301	3.826	50	1	DHGF	endogenous,in-man
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)O[C@@H](/C(C=O)=C\CO)C[C@H]21	15168103	PFNQAMJQPRENKC-WGTHDFPRSA-N	320.473	3.894	50	1	DHGF	
CC1(C)[C@H](OC(=O)OC2CCC2)CC[C@@]2(C)C[C@@H]3C=C[C@]12OO3	253671852	MEQBDNRKGYTEBV-DACLVMHWSA-N	322.401	3.916	50	1	DHGF	
CCOC(OCC)[P@@](=O)(CCCCN=C=S)OCC	1857652160	ZJFSVZOIJUSYGV-GOSISDBHSA-N	309.368	3.541	50	1	DHGF	
C[C@@H]1CC[C@H]2[C@@H](C)C(=C(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4	1857580141	YJYOINOXGXHKGC-UEMPRBHMSA-N	316.344	3.976	50	1	DHGF	
CC[C@H](C)[C@@H]1C=C[C@@]23OC(=CC=O)[C@@]1(C)[C@@H]2[C@H](C)C[C@H](C)[C@@H]3O	2356626037	IHGAEHWJSSLSRR-IAOSKSRVSA-N	318.457	3.730	50	1	DHGF	
CC(C)[C@H](Cl)CC[C@](C)(Cl)C(=O)CBr	1856187	CATNWVXWJBNKHQ-SCZZXKLOSA-N	304.055	3.992	50	1	DHGF	
N#Cc1cc(Cl)c2[nH]c(CCCCBr)nc2c1	586972115	GSIXRJKWFJRZTF-UHFFFAOYSA-N	312.598	3.806	50	1	DHGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC=C(C=O)[C@H](O)CO	2356589448	YKUBJKXDFHYMRG-JRBPQWBISA-N	320.473	3.654	50	1	DHGF	
CC1(C)[C@@H](OC(=O)OC2CCC2)CC[C@]2(C)C[C@H]3C=C[C@@]12OO3	58482343	MEQBDNRKGYTEBV-LTCOOKNTSA-N	322.401	3.916	50	1	DHGF	
CCCCCCCCCCCCCCNNC(=O)COC	96940445	GOXVYNTVQXSZJR-UHFFFAOYSA-N	300.487	3.955	50	1	DHGF	
C/C(=C\CC[C@]1(C)CCC[C@]2(C)[C@H](C=O)C(C=O)=CC[C@H]12)CO	238776415	WCMOFROWEKZXFO-ROSKUAMRSA-N	318.457	3.862	50	1	DHGF	
Fc1ccc2nc([C@H](Cl)CCl)[nH]c2c1Br	587008861	RDQGPOPBLRINHD-SCSAIBSYSA-N	311.969	3.983	50	1	DHGF	
O=C1[C@H](Cl)[C@H](c2ccccc2)N1c1ccc(O)c2ncccc12	49050676	MLYZWTJQDFSUHY-WBVHZDCISA-N	324.767	3.636	50	1	DHGF	
CC(=CCl)[C@H]1CC(Cl)=C(C)[C@](O)(CBr)O1	2356798160	OYFKPVWNRNMQOA-ZJUUUORDSA-N	316.022	3.514	50	1	DHGF	
CN(C)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3	43574676	WLNZKZLLZUUIMM-UHFFFAOYSA-N	321.461	3.565	50	1	DHGF	
CC(=CC=O)CC[C@@H]1C(C)=CC[C@@H]2C(C)(C)[C@H](O)C(=O)C[C@@]12C	2356740931	UUEMHYJUQLXVQF-UIXUWTQFSA-N	318.457	3.860	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cc(C)[nH]c1C)O2	587370574	AIWXJLDJNBDZMZ-KRWDZBQOSA-N	318.804	3.622	50	1	DHGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)([C@@H](C)Cl)N1	587689032	OUQCBARYJUSNLU-OTPXZMOZSA-N	320.633	3.965	50	1	DHGF	
CCCCCCCOC(=O)N/N=C/C=C/c1ccc([N+](=O)[O-])o1	49708548	SZVRWFHMOCKHCP-LLDULDGKSA-N	323.349	3.883	50	1	DHGF	
CO[C@H]1O[C@]2(CCC(F)(F)F)CC[C@H]3CCCC[C@@]13OO2	101500409	DHADVYBBBSAGKW-XQHKEYJVSA-N	310.312	3.699	50	1	DHGF	
C/C(=N/NC(=O)c1cc2ccccc2cc1O)c1cccs1	13113501	CGLSATDULSZFJC-WQRHYEAKSA-N	310.378	3.761	50	1	DHGF	
CCCc1c(O)ccc2c1O[C@](CCl)(c1ccc[nH]1)CC2=O	587460640	OHAHMXUNQVIXDI-QGZVFWFLSA-N	319.788	3.772	50	1	DHGF	
C[C@]1(CCCCl)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962732104	WSWRGCMVKUYVMM-TZMCWYRMSA-N	319.754	3.567	50	1	DHGF	
COC(=O)CCCCCCC(=O)N/N=C/CCC1CCCCC1	95809402	SDTVUNBPUXYZST-XDJHFCHBSA-N	324.465	3.963	50	1	DHGF	
CCOC(=O)c1[nH]c2c(C(=O)O)cccc2c1CCCCCl	587639274	ZCUFCHQDMKJQAF-UHFFFAOYSA-N	323.776	3.604	50	1	DHGF	
CC(C)C1=CC(=O)[C@]2(C)CC[C@]3(C)C(=O)CC(C=O)=CC[C@H]3[C@@H]12	14497150	UVDJGUGLTDSECX-LDTOTXGLSA-N	314.425	3.679	50	1	DHGF	biogenic
C[C@@]1(CCl)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1	587329663	YTTNLYYKLAVLIX-RDJZCZTQSA-N	320.747	3.888	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCCC[C@H]1Br)O2	587371081	CUAVQSYWZLJXIN-UKRRQHHQSA-N	324.218	3.619	50	1	DHGF	
O=C(N/N=C\c1ccc(Oc2ccccc2)cc1)c1ccncc1	33619020	CCEYAAAISXFPAP-STZFKDTASA-N	317.348	3.638	50	1	DHGF	
O=C1CS[C@@H](c2c(F)cccc2Cl)N1[C@@H]1CC[C@@H]1Cl	40380523	CHMLAWFAOHOIHB-NYNLCMDTSA-N	320.216	3.823	50	1	DHGF	
CC/C=C/C=C/CCC[C@]1(OC)CC[C@H]([C@@H](C)C(=O)O)OO1	85772500	LLOXZLMUNVBWGZ-WJZNKDCOSA-N	312.406	3.853	50	1	DHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@@H]1CC(C=O)=C2O	96900258	WCMPXHXIFVFWEO-ZLHSVIROSA-N	312.365	3.509	50	1	DHGF	in-vivo
C[C@@]1(CCCCl)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962732103	WSWRGCMVKUYVMM-OCCSQVGLSA-N	319.754	3.567	50	1	DHGF	
COc1cc(O)cc2c1C(=O)OO[C@@H](C)CCCCC/C=C\2	169292548	YEQAQFUAXUIKFB-UPZNUWHASA-N	306.358	3.855	50	1	DHGF	
Cc1cc2c(cc1F)C1(CCC(Br)CC1)NCC2	962376421	PKTICHAZZPAUTF-UHFFFAOYSA-N	312.226	3.813	50	1	DHGF	
Cc1ccnc2c1CCN[C@@]2(Cc1ccccc1)[C@H](C)Cl	963070161	FGDXEWHUNWHVOM-KSSFIOAISA-N	300.833	3.601	50	1	DHGF	
CCC(=O)N/N=C(\C)CC(=O)Nc1ccccc1-c1ccccc1	6999060	OLJLGPQUEITTAH-KGENOOAVSA-N	323.396	3.584	50	3	DHGF	
O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1ccccc1	8643035	GXGIEUFHYHBKET-XDHOZWIPSA-N	323.377	3.590	50	1	DHGF	
CC1=CC[C@H](O)C(C=O)=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3CC1)C2(C)C	2356511934	QXLCEZLTKPGSLD-VBRUWADQSA-N	318.457	3.813	50	1	DHGF	
COc1ccc(C=C(C#N)[C@@H](C#N)Cc2ccc(OC)cc2)cc1	2356568961	QUPRNMGEDWRDBX-GOSISDBHSA-N	318.376	3.993	50	1	DHGF	
CO[C@H]1O[C@]2(CCC(F)(F)F)CC[C@H]3CCCC[C@]13OO2	38153520	DHADVYBBBSAGKW-YVECIDJPSA-N	310.312	3.699	50	1	DHGF	
C[C@H](c1ccc(Br)cc1)C1C2(C)OOC1(C)OO2	95555256	VISLHLZFXDSFAS-JXUZGUSMSA-N	315.163	3.525	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1ccc(/C(N)=C\C#N)cc1	587905899	MFMMUCCYRPZTHU-LICLKQGHSA-N	308.768	3.572	50	1	DHGF	
C=C1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC=C(C=O)[C@H](O)CO	2356589450	YKUBJKXDFHYMRG-SOAMZJECSA-N	320.473	3.654	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3cc4nc(O)[nH]c4cc3[nH]2)cc1	587187927	NFPGYSSQHHFMIX-SDQBBNPISA-N	315.336	3.517	50	1	DHGF	
Fc1ccc2c(-n3nnc4ccccc43)c(CCl)[nH]c2c1	587632368	ANZMTLDOJIWULZ-UHFFFAOYSA-N	300.724	3.780	50	1	DHGF	
Fc1cccc2[nH]c(CCl)c(-n3nnc4ccccc43)c12	587633062	PZJPIXRLLKQYDD-UHFFFAOYSA-N	300.724	3.780	50	1	DHGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCCl)N1	587684488	KPKJCGSNXBCASX-SDBXPKJASA-N	320.633	3.967	50	1	DHGF	
Clc1cnc2[nH]c(/C=C/CBr)nc2c1Cl	586974727	YTECOMFNXAGICL-OWOJBTEDSA-N	306.978	3.673	50	1	DHGF	
CCOC[C@@H]1C(C#N)=C(N)Oc2ccc(-c3ccccc3)cc21	42921642	KQPQTDRWYJXLEM-KRWDZBQOSA-N	306.365	3.560	50	1	DHGF	
O=C(N/N=C1\CCCC2=C1[C@@H]1CCCC[C@@H]1N2)Nc1ccccc1	40766845	SPTAYUAIHXKACJ-YRUMVWCYSA-N	324.428	3.764	50	1	DHGF	
O=c1c2ccc(OCCCl)cc2[nH]c2cc(F)cc(F)c12	1857541432	DNHWDDVRRSVMCY-UHFFFAOYSA-N	309.699	3.577	50	1	DHGF	
C=CCSS[C@@H]1[C@@H](C)[C@@H](C)[C@@H]([S@@](=O)/C=C/C)[S@]1=O	205260077	ZAZVWEDJVOFUSP-ZWGZEDCBSA-N	324.558	3.523	50	1	DHGF	
C=C(c1ccc(Cl)cc1)[C@@H]1CCOC2(CCC(=O)CC2)OO1	44145934	VLJPXGKKCOMHET-INIZCTEOSA-N	322.788	3.930	50	1	DHGF	
O=C1C[C@](CCl)(c2ccc[nH]2)Oc2c1ccc1c2CCCC1	587499419	SSXLBAGRMISACX-SFHVURJKSA-N	315.800	3.993	50	1	DHGF	
CC(C)(C)OC(=O)O[C@H]1CC[C@@H]2C[C@@H]3C=C[C@]2(OO3)C1(C)C	194916811	BFPLMMBEBWHXFA-ZOPJHEKZSA-N	310.390	3.772	50	1	DHGF	
CCOC(=O)[C@@H](Cl)c1[nH]c2c(C(=O)O)cccc2c1C(C)C	587637956	HJFUJLVVHBEOJU-LBPRGKRZSA-N	323.776	3.833	50	1	DHGF	
COc1ccc2nc(NCCCBr)sc2c1	98085244	DSNSMQMLYGWEFT-UHFFFAOYSA-N	301.209	3.502	50	1	DHGF	
NC(=S)/N=N\c1c(O)n(CCCl)c2ccc(Cl)cc12	102481890	RUWYGVDBLMPHPH-NXVVXOECSA-N	317.201	3.566	50	1	DHGF	
CCOC(=O)[C@H](Cl)c1[nH]c2c(C(=O)O)cccc2c1C(C)C	587637954	HJFUJLVVHBEOJU-GFCCVEGCSA-N	323.776	3.833	50	1	DHGF	
COc1ccc(C(=O)O[Si](C)(C)C)cc1O[Si](C)(C)C	195807325	DSTNHSZUWMFBDU-UHFFFAOYSA-N	312.514	3.901	50	1	DHGF	in-vitro
CCOc1cc(C(=CC#N)c2ccc(OC)c(N)c2)ccc1OC	1857623310	YGZXJQKMMJKRBV-UHFFFAOYSA-N	324.380	3.640	50	1	DHGF	
COC(C)(C)[C@H](Br)c1nc2ccc(F)c(F)c2[nH]1	586970758	FYKLWLYGARUFFZ-SNVBAGLBSA-N	319.149	3.702	50	1	DHGF	
CC(C)(F)[C@H](Br)c1nc2cncc(Cl)c2[nH]1	587087474	QROMVZNBNXGEMJ-MRVPVSSYSA-N	306.566	3.795	50	1	DHGF	
C[C@H](Cl)[C@]1(C)N[C@H](C)Cc2ccc(F)c(Br)c21	587689036	OUQCBARYJUSNLU-UJVNDKKSSA-N	320.633	3.965	50	1	DHGF	
CC(/C=C/[C@H](Cl)[C@](C)(Cl)CBr)=C\C=O	28639165	SGOCPOPBYBKLBI-IRYVDOJBSA-N	300.023	3.688	50	1	DHGF	
CCC/C=C/C=C/CCC[C@]1(OC)C=C[C@@H](CC(=O)OC)OO1	44418234	NBDMNKOTFDFWNY-YXLHONABSA-N	324.417	3.862	50	1	DHGF	
Cc1ccccc1OC/C(O)=C(\C#N)c1nc2ccccc2[nH]1	101711138	MDXQTVOJKFZMKB-SSZFMOIBSA-N	305.337	3.743	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1cccc(F)c1)O2	587385137	RKYVENREYXRWON-QGZVFWFLSA-N	319.763	3.816	50	1	DHGF	
Clc1ccccc1-c1noc(CCCBr)n1	1247907512	NHLNKJFPWHHFSX-UHFFFAOYSA-N	301.571	3.718	50	1	DHGF	
CO[C@H]1O[C@@]2(C)OO[C@@]13CCCC[C@@H]3C[C@@H]2c1ccccc1	44005576	RIOVLBPPTKZPES-DFBDCSAJSA-N	304.386	3.770	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCl)(c1cccc(F)c1)O2	587385135	RKYVENREYXRWON-KRWDZBQOSA-N	319.763	3.816	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C=O)[C@@H](O)CC(C=O)=CC[C@H]21	33831297	UDKRLAJJSYRYRU-VYMYIBDJSA-N	318.457	3.694	50	1	DHGF	biogenic,in-man
Cl[C@H]1CCCCCC[C@]12NCCc1nc3ccccn3c12	962983355	LCKLTRKSEJPTSM-YOEHRIQHSA-N	303.837	3.637	50	1	DHGF	
CC/C(=N/NC(N)=O)c1ccc(Oc2ccc(Cl)cc2)cc1	27316670	VNUBJIPAJDCXJU-CYVLTUHYSA-N	317.776	3.915	50	1	DHGF	
O=c1oc(OCCCBr)c(Cl)c2ccccc12	70463316	DVUSGAIXFUVGBU-UHFFFAOYSA-N	317.566	3.610	50	1	DHGF	
C[C@@H](c1ccc(Br)cc1)C1C2(C)OOC1(C)OO2	95555257	VISLHLZFXDSFAS-FTHGECADSA-N	315.163	3.525	50	1	DHGF	
C=C(C)[C@@H](Br)C[C@@H](Br)C(C)=CC=O	2356726874	ZFFLWDURCNGKGU-VHSXEESVSA-N	310.029	3.625	50	1	DHGF	
CCC(C)(C)c1ccc(-c2nc3cc(C(=O)NN)ccc3[nH]2)cc1	586881141	LAWXYDYQLBXBDT-UHFFFAOYSA-N	322.412	3.521	50	1	DHGF	
Cc1cc(Br)cc2nc(CBr)[nH]c12	586971615	UQBUJIRXPKBETE-UHFFFAOYSA-N	303.985	3.529	50	1	DHGF	
CC(C)(O)C=CC[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C(C=O)[C@@H]2C=O	2356450278	NLSLPFHXVAAAEH-RAUXBKROSA-N	318.457	3.860	50	1	DHGF	
Cc1ccc(CCC(=O)NNc2c(Cl)cncc2Cl)cc1	84654051	CKRCHKSNJGMEJC-UHFFFAOYSA-N	324.211	3.773	50	1	DHGF	
FC(F)(F)Oc1cccc2nc(/C=C/CBr)[nH]c12	586973546	LENUCGHNRLAKPV-GORDUTHDSA-N	321.096	3.870	50	1	DHGF	
Fc1cc2[nH]c([C@@H](Cl)CCl)nc2cc1Br	587007604	GTDWLANUDFSVLR-YFKPBYRVSA-N	311.969	3.983	50	1	DHGF	
O=C(N/N=C/c1ccc[nH]1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl	84730458	NPTBKVWHIQDEDD-VHCMUOAASA-N	322.195	3.575	50	1	DHGF	
O=[N+]([O-])c1cc2nc(/C=C/CBr)[nH]c2cc1Cl	586974452	WRMRKFUDQXZGLQ-OWOJBTEDSA-N	316.542	3.533	50	1	DHGF	
CC(C)(F)[C@@H](Br)c1nc2c(F)cnc(Cl)c2[nH]1	587086974	KPAXGFBUPFWMNG-ZETCQYMHSA-N	324.556	3.935	50	1	DHGF	
C[N+](C)(C)c1ccc(NC(=O)CCCSCCCl)cc1	1559212	ZQKCOTJJWDRFDB-UHFFFAOYSA-O	315.890	3.574	50	1	DHGF	
N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)C1CCC1	100784921	KHCOEDQDAYSFBQ-SEYXRHQNSA-N	310.275	3.780	50	1	DHGF	
Fc1cc2[nH]c([C@H](Cl)CCl)nc2cc1Br	587007603	GTDWLANUDFSVLR-RXMQYKEDSA-N	311.969	3.983	50	1	DHGF	
C[C@]1(CCCCl)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962732101	WSWRGCMVKUYVMM-GXTWGEPZSA-N	319.754	3.567	50	1	DHGF	
CCCCCCCCCSC[C@H](NC(C)=O)C(=O)CCl	38154219	ZJWVPZBWLGLRLR-AWEZNQCLSA-N	321.914	3.783	50	1	DHGF	
C/C(=N\NC(=O)c1ccoc1C)C12CC3CC(CC(C3)C1)C2	13154730	CMEOUOHPYJOVIE-XDHOZWIPSA-N	300.402	3.910	50	1	DHGF	
Nn1c(SSC2CCCCC2)nnc1-c1ccccc1	95598169	TXEAUHIEXKQBEH-UHFFFAOYSA-N	306.460	3.732	50	1	DHGF	
O=c1c2ccc(OCCCCl)cc2[nH]c2cc(F)cc(F)c12	1857575892	XMDAEOKEWIZHTH-UHFFFAOYSA-N	323.726	3.967	50	1	DHGF	
Cc1ccc(/C=C(/C#N)c2nc3cc4c(cc3[nH]2)OCO4)cc1	587188991	ZDRPOEVZLBZYOH-MLPAPPSSSA-N	303.321	3.664	50	1	DHGF	
O=C(N/N=C/c1ccc(Cl)cc1)c1cc(Cl)c(Cl)[nH]1	64539748	BZODXDQHTKUEFT-OMCISZLKSA-N	316.575	3.739	50	1	DHGF	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@@H]1c1cccc(C#N)c1	1857573952	WYJRTCSRJMUVRR-IBGZPJMESA-N	323.355	3.930	50	1	DHGF	
CC/C(=N/NC(N)=O)c1ccc(Sc2ccc(F)cc2)cc1	27321265	VZCBJJWKWNXFOW-CYVLTUHYSA-N	317.389	3.759	50	1	DHGF	
C[C@H](Br)c1nc2cc([N+](=O)[O-])c(Cl)cc2[nH]1	587008798	OPQHQVNIDXVXLC-BYPYZUCNSA-N	304.531	3.580	50	1	DHGF	
CCOC(=O)c1c([C@H](C)Br)[nH]c2cc(F)ccc12	587632318	JGAQIUUJHJIWEH-ZETCQYMHSA-N	314.154	3.940	50	1	DHGF	
CCCN1[C@H]([C@H](Br)C(C)=O)c2ccccc2C[C@H]1C	963226921	IQMOVIQLLQPHBR-LYRGGWFBSA-N	324.262	3.737	50	1	DHGF	
N#C/C(=C/c1ccccc1)c1nc2cc3c(cc2[nH]1)OCCCO3	587188942	WWPWDMKRAMEWKH-ZROIWOOFSA-N	317.348	3.788	50	1	DHGF	
O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=N[C@H]1Cl	13651916	LEXXHNKIUAMGEJ-CQSZACIVSA-N	323.154	3.834	50	1	DHGF	
Cc1ccc(C2=C(C#N)C(=O)N[C@](C)(c3ccccc3)C2)cc1	220070540	LJQYLGLSKNETBX-FQEVSTJZSA-N	302.377	3.708	50	1	DHGF	
N#Cc1cc(Br)c2[nH]c([C@H](Cl)CCl)nc2c1	587008874	RGYZKIAVNOMZBB-SSDOTTSWSA-N	318.989	3.716	50	1	DHGF	
CC(=CCC[C@]1(C)CCC[C@]2(C)[C@@H](C=O)C(C=O)=CC[C@H]12)CO	2356684677	WCMOFROWEKZXFO-MTQWCTHYSA-N	318.457	3.862	50	1	DHGF	
C[C@@]12CC[C@H]3CCCC[C@]3(OO1)[C@H](OCc1ccccc1)O2	43845647	YPXQJHNIWNKEAX-ZJPYXAASSA-N	304.386	3.947	50	1	DHGF	
Cc1cc([C@H](Br)CN(C)C)ccc1Br	169345665	ZXOVCLDFTITNGK-LLVKDONJSA-N	321.056	3.755	50	1	DHGF	
COC(=O)c1cc(Cl)c2[nH]c([C@H](Cl)CCl)nc2c1	587009099	VEQZCUUOVQKHFL-SSDOTTSWSA-N	307.564	3.522	50	1	DHGF	
CC(C)c1ccc(/C=C(C#N)/C=C2\SC(=S)NC2=O)cc1	103229595	CMJJSKNZICZEBI-FFNMSDODSA-N	314.435	3.749	50	1	DHGF	
CC(C)(C)OC(=O)O[C@@H]1CC[C@@H]2C[C@@H]3C=C[C@]2(OO3)C1(C)C	169301833	BFPLMMBEBWHXFA-IPJQOSJUSA-N	310.390	3.772	50	1	DHGF	
N[C@H](CCl)c1nc2ccc(Sc3ccccc3)cc2[nH]1	587010931	OKWKKMFHESZGAW-GFCCVEGCSA-N	303.818	3.953	50	1	DHGF	
Oc1nccc2c(/N=N/N(CCCl)CCCl)cccc12	1772612809	GIBIRWHBHKGLTC-ISLYRVAYSA-N	313.188	3.719	50	1	DHGF	
N#CC1=C(N)Oc2c(ccc3ccccc23)[C@H]1c1ccc(O)cc1	38277913	WDGQFIXLHFIRJS-GOSISDBHSA-N	314.344	3.764	50	1	DHGF	
C=CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1	103171150	KFVBOPIGBMZJOG-UHFFFAOYSA-N	307.821	3.708	50	1	DHGF	
C[C@]12CC[C@H]3CCCC[C@]3(OO1)[C@H](OCc1ccccc1)O2	101269919	YPXQJHNIWNKEAX-BRSBDYLESA-N	304.386	3.947	50	1	DHGF	
COc1cc(O)cc2c1C(=O)OO[C@H](C)CCCCCC=C2	299809084	YEQAQFUAXUIKFB-GFCCVEGCSA-N	306.358	3.855	50	1	DHGF	
CCOc1ccc2c(NNC(=O)c3ccccc3)cc(C)nc2c1	71340982	HEDHFMPNCAFABP-UHFFFAOYSA-N	321.380	3.699	50	1	DHGF	
COc1cc2c3c(c1)O[C@](CCl)(CCC(C)C)[C@@H](C2)C3=O	587417954	QSPMOXJKXRTTTD-GUYCJALGSA-N	308.805	3.856	50	1	DHGF	
CCCC=CC=CCCC[C@]1(OC)C=C[C@H](CC(=O)OC)OO1	2356561024	NBDMNKOTFDFWNY-SJLPKXTDSA-N	324.417	3.862	50	1	DHGF	
COc1ccc2[nH]cc3c2c1[C@H](C)NC(c1cccnc1)=C3C#N	1772593523	OXUUZSHNBFNQQK-NSHDSACASA-N	316.364	3.628	50	1	DHGF	
C=C[C@](Br)(CBr)CC[C@@H]1OC1(C)C	1856072	XVGUTIOYSVDYGM-WCBMZHEXSA-N	312.045	3.659	50	1	DHGF	
COc1cc(O)c2c(=O)cc(-c3cccc(CCl)c3)[nH]c2c1	28459286	TVFJEQFPDGWBRU-UHFFFAOYSA-N	315.756	3.648	50	1	DHGF	
N#C/C(=C\C=C\c1ccc2c(c1)OCO2)C(=O)Nc1ccccc1	1857580601	RYJYCHPZZFTFTJ-VCXFDYNHSA-N	318.332	3.517	50	1	DHGF	
CC1(C)CCC[C@@]2(C)[C@@H]3C[C@H](C(C=O)=CCO)O[C@@]3(C)CC[C@H]12	2356765799	PFNQAMJQPRENKC-VROUVPMXSA-N	320.473	3.894	50	1	DHGF	
O=C(Cc1ccccc1)C(=O)[C@@H](Br)c1ccccc1	3844703	KQHRIMHWYMGKFO-HNNXBMFYSA-N	317.182	3.504	50	1	DHGF	biogenic
CCOC(=O)O[C@@H]1[C@H](Br)[C@H]2CC[C@@]1(C)C2(C)C	299815683	XNKUKQNZIXMXIQ-VWMGYNLJSA-N	305.212	3.748	50	1	DHGF	
CC1(C)O[C@@H]1CC/C(=C/CBr)CBr	1856078	PEOXLDQLIRPCLU-BZJXQOFCSA-N	312.045	3.660	50	1	DHGF	
FC(F)(F)Oc1ccc2nc(/C=C\CBr)[nH]c2c1	586974491	XBQNWCAHXCHJFG-UPHRSURJSA-N	321.096	3.870	50	1	DHGF	
CCCCC[C@H](OC(C)=O)C(Br)Br	85951925	MYUVWSPZLFHJGG-QMMMGPOBSA-N	316.033	3.614	50	1	DHGF	
Clc1cc2nc(/C=C/CBr)[nH]c2c(Cl)n1	586973853	PBWYRNLGHGFEKE-OWOJBTEDSA-N	306.978	3.673	50	1	DHGF	
C/C(C=O)=C1\C(=O)C[C@@H]2[C@]1(C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C	35929692	ZWLAVVPCVLMDMY-FQNLXFKKSA-N	316.441	3.903	50	1	DHGF	
N#Cc1cc2nc([C@H](Cl)CCl)[nH]c2cc1C(F)(F)F	587007564	FZDAZQQZZGSOGS-SSDOTTSWSA-N	308.090	3.972	50	1	DHGF	
C[C@@]1(CC(=O)NCc2ccccc2)CC2(CCCCC2)OO1	49723353	QYTACXZTNNCTPA-QGZVFWFLSA-N	303.402	3.506	50	1	DHGF	
Clc1cc2nc(/C=C\CBr)[nH]c2c(Cl)n1	586973854	PBWYRNLGHGFEKE-UPHRSURJSA-N	306.978	3.673	50	1	DHGF	
CCCC=CC=CCCC[C@@]1(OC)C=C[C@H](CC(=O)O)OO1	2356808315	YQQIXQNYUDVOFB-WBVHZDCISA-N	310.390	3.773	50	1	DHGF	
CC(C)(C)c1ccc([C@@H]2C[C@@H]2C(=O)N/N=C/c2ccc[nH]2)cc1	6075473	SADCRQJOKMCNEX-UQKXMBGOSA-N	309.413	3.566	50	1	DHGF	
C[C@H](Cl)[C@@]1(C)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587543438	KMQBPMJDIXTSKZ-NCAQKEMTSA-N	318.756	3.740	50	1	DHGF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(CCCl)N1	587684485	KPKJCGSNXBCASX-ISVAXAHUSA-N	320.633	3.967	50	1	DHGF	
N#C/C(=C\c1ccccc1)c1nc2cc3c(cc2[nH]1)OCCCO3	587188936	WWPWDMKRAMEWKH-NTEUORMPSA-N	317.348	3.788	50	1	DHGF	
C[C@H](Br)c1nc2cccc(OC(F)(F)F)c2[nH]1	587008531	MEQDOHPMXQNPNW-YFKPBYRVSA-N	309.085	3.917	50	1	DHGF	
Cc1cccc(C)c1/C=N\NC(=O)c1ccc2ncccc2c1	1857611826	LKWLKLUIWDFPTC-MTJSOVHGSA-N	303.365	3.616	50	1	DHGF	
CC(C=C[C@H](Cl)[C@](C)(Cl)CBr)=CC=O	2356619056	SGOCPOPBYBKLBI-VHSXEESVSA-N	300.023	3.688	50	1	DHGF	
O=C1Nc2ccc(Cl)cc2C(c2ccccc2F)=N[C@@H]1Cl	13651917	LEXXHNKIUAMGEJ-AWEZNQCLSA-N	323.154	3.834	50	1	DHGF	
C=C[C@@](C)(CC/C=C(\C)C(=O)/C=C/C(C)(C)OO)OC(C)=O	238768481	BCZPLJUGHXOZHA-ACDAQGQLSA-N	310.390	3.614	50	1	DHGF	
COc1cc2c3c(c1)O[C@](CCl)(C1CCCC1)[C@@H](C2)C3=O	587419398	CUPLQLVUTNAKOX-SUMWQHHRSA-N	306.789	3.610	50	1	DHGF	
COc1cc2c3c(c1)O[C@@H](c1cc(CCl)cs1)[C@@H](C2)C3=O	587450531	HHEFLDJRSKOBHX-MEDUHNTESA-N	320.797	3.984	50	1	DHGF	
C=CCO/C(O)=C1\C(C)=NC(S)=C(C#N)[C@@H]1c1cccs1	104077846	QUYDTPRCCRCBSO-MLJWKTOOSA-N	318.423	3.943	50	1	DHGF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCl)(c1ccccc1)O2	587374587	YWFLCJFNPIIEQQ-QGZVFWFLSA-N	301.773	3.677	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1cc(F)c(N=C=O)c(F)c1	587915898	ZYGYMUHGVXMZTP-UHFFFAOYSA-N	319.694	3.994	50	1	DHGF	
C[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1OC(C)(C)O[C@]1(C)C=O	2356701179	WXQIZEMJEFMNNC-XJKCOSOUSA-N	316.514	3.753	50	1	DHGF	
N#C/C(=C/c1ccccc1)c1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587186968	BRMLNUDYNAIQRL-WDZFZDKYSA-N	308.272	3.674	50	1	DHGF	
CC(=O)[C@@H](Br)C[C@H](Br)C(C)(C)Cl	2356802651	SNDGAHKDDDHIPG-BQBZGAKWSA-N	320.452	3.510	50	1	DHGF	
CC1(C)[C@@H](OC(=O)OC2CCC2)CC[C@@]2(C)C[C@@H]3C=C[C@@]12OO3	100789444	MEQBDNRKGYTEBV-DFEHZGFQSA-N	322.401	3.916	50	1	DHGF	
CCc1ccc2nc([C@@H](Br)C(C)(C)OC)[nH]c2c1	586971433	SFQIPUGODQBTIY-GFCCVEGCSA-N	311.223	3.986	50	1	DHGF	
C[C@H](Br)c1cc2c(o1)C(=O)c1ccccc1C2=O	1857534379	XMLNNFSYZOKULV-ZETCQYMHSA-N	305.127	3.511	50	1	DHGF	
CC(=O)OCC[C@@H](C)C(=O)CCC(=CCl)C(Cl)Cl	2356306569	GSIKKOJPSUFPTR-MRVPVSSYSA-N	315.624	3.851	50	1	DHGF	
N#CC1=C(N)Oc2ccc3ccccc3c2[C@H]1c1ccc(O)cc1	34402086	XOHVZXPCYBWBAE-SFHVURJKSA-N	314.344	3.764	50	1	DHGF	
Clc1cnc(Cl)c2[nH]c(/C=C\CBr)nc12	586973040	FECVAJKVVVPNHU-UPHRSURJSA-N	306.978	3.673	50	1	DHGF	
COC(C)(C)[C@@H](Br)c1nc2cc(C)c(F)cc2[nH]1	586971679	WGUGRMMVJZENOW-NSHDSACASA-N	315.186	3.871	50	1	DHGF	
O=[N+]([O-])c1cc2nc(/C=C\CBr)[nH]c2cc1Cl	586974461	WRMRKFUDQXZGLQ-UPHRSURJSA-N	316.542	3.533	50	1	DHGF	
CC(C=CC=C(C)C=CC1=C(C)C(=O)[C@H](O)CC1(C)C)=CC=O	2356706970	XRPYWYMJSQASNT-GOSISDBHSA-N	314.425	3.867	50	1	DHGF	
C=C[C@]1(CBr)CC[C@H](C(C)(C)Br)O1	1856115	ZJARJNJKVYTJLZ-PSASIEDQSA-N	312.045	3.659	50	1	DHGF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)([C@@H](C)Cl)N1	587689120	PUKJHCVWATXZTJ-RBDZCENOSA-N	320.633	3.965	50	1	DHGF	
COc1cc(O)cc2c1C(=O)OO[C@@H](C)CCCCC/C=C/2	42875295	YEQAQFUAXUIKFB-CRALRDPISA-N	306.358	3.855	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H](CC=C(C=O)C=O)[C@@H](C=O)CC[C@H]12	45365735	WFIWPWHLGHNLLJ-SFNKJDCFSA-N	304.430	3.758	50	1	DHGF	
CCc1ccc(C2OOC(c3ccc(C=O)cc3)OO2)cc1	72173444	XGZXARBVINAGKK-UHFFFAOYSA-N	300.310	3.669	50	1	DHGF	
C[C@@]1(CCCl)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587543806	LJLKJHGCXSDMKS-PBHICJAKSA-N	318.756	3.741	50	1	DHGF	
COc1cccc2cc3c(nc12)[C@@H](C(C)(C)CCl)NCC3	963045450	FRPGKDUQJFYTBQ-INIZCTEOSA-N	304.821	3.695	50	1	DHGF	
CC(=CCl)[C@H]1CC(Cl)=C(C)[C@@](O)(CBr)O1	2356798157	OYFKPVWNRNMQOA-NXEZZACHSA-N	316.022	3.514	50	1	DHGF	
[C-]#[N+]C(=C/c1ccc(O)c(O)c1)/C(=C\c1ccc(O)c(O)c1)[N+]#[C-]	146271051	ZKYALRSZGHMWMS-FNCQTZNRSA-N	320.304	3.730	50	1	DHGF	
CO[C@H]1O[C@]2(c3ccc(F)cc3C)CC[C@H]3CCCC[C@]13OO2	38153505	SGZOQXDBMWMIHP-BVPBIZIASA-N	322.376	3.961	50	1	DHGF	
N#C/C(=C\c1ccc(-n2ccnc2)cc1)c1nc2ccccc2[nH]1	7900476	RQRVRUFJJJUVPN-RVDMUPIBSA-N	311.348	3.813	50	1	DHGF	
COc1cc(CCN(C)C)c2c(c1O)SS[C@@H](C)S2	59031593	YEDMGAQQAAFJKW-QMMMGPOBSA-N	317.501	3.697	50	1	DHGF	
CCCC[C@]1(C)C[C@H](C(=O)OC)[C@](CCCC)(OC)OO1	82157249	QYBQFEIISTUTFA-FVQBIDKESA-N	302.411	3.609	50	1	DHGF	
O=C1CS[C@H](c2c(F)cccc2Cl)N1[C@@H]1CC[C@@H]1Cl	40380522	CHMLAWFAOHOIHB-JVQVWZCXSA-N	320.216	3.823	50	1	DHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4C(=O)C[C@H]3[C@H]1CC(C=O)=C2O	253640151	WCMPXHXIFVFWEO-UMHPPVOVSA-N	312.365	3.509	50	1	DHGF	in-vivo
O=C(CCl)c1c[nH]c(C/N=N/c2ccc([N+](=O)[O-])cc2)c1	169688504	GPHUMFWGWJNHED-WUKNDPDISA-N	306.709	3.628	50	1	DHGF	
Cc1cccc(C)c1NC(=O)N/N=C/c1ccc(N(C)C)cc1	28526084	BPQWCSCETQSPHJ-XDHOZWIPSA-N	310.401	3.525	50	1	DHGF	
COc1cc(O)cc2c1C(=O)OO[C@H](C)CCCCC/C=C/2	42875293	YEQAQFUAXUIKFB-YPUOHESYSA-N	306.358	3.855	50	1	DHGF	
C[C@H](Br)c1nc2cc(Br)c(F)cc2[nH]1	587009205	XCDXHMVAQJWGQG-BYPYZUCNSA-N	321.975	3.920	50	1	DHGF	
CC(=O)c1ccc2nc([C@H](Br)C(C)(C)F)[nH]c2c1	587087911	YPXQRCCRZPRXHS-NSHDSACASA-N	313.170	3.950	50	1	DHGF	
COc1cc2c3c(c1)O[C@@H](c1cccc(CCl)c1)[C@@H](C2)C3=O	587423153	SVJZJDOWVKLFCK-KSSFIOAISA-N	314.768	3.923	50	1	DHGF	
CC1=C[C@H](OC=C(C=O)C=CC2=C(C)CCCC2(C)C)OC1=O	2356706563	LFLCTJPNVBWOOI-QGZVFWFLSA-N	316.397	3.998	50	1	DHGF	
Oc1ccc2c(c1)[C@@](CCCCl)(c1cccs1)NCC2	963341596	MYIHRAQKMPPYBX-INIZCTEOSA-N	307.846	3.862	50	1	DHGF	
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](Cl)[C@H]2O	25964712	ZVXBOMPWDDRKPP-PNVOZDDCSA-N	306.833	3.827	50	1	DHGF	
CC[C@]1(CCl)N[C@H](C)Cc2cc(Br)c(F)cc21	587687844	IWICRWVTZQKQTH-AMIZOPFISA-N	320.633	3.967	50	1	DHGF	
CC1(C)[C@H](OC(=O)OC2CCC2)CC[C@]2(C)C[C@H]3C=C[C@@]12OO3	194982775	MEQBDNRKGYTEBV-DTTOXWODSA-N	322.401	3.916	50	1	DHGF	
C[C@H](NC(=O)/C(C#N)=C/c1ccc2[nH]ccc2c1)c1ccccc1	1632365	YAKSTXXJGSXXCJ-QCUKBLKESA-N	315.376	3.952	50	1	DHGF	
N#CC(=C\c1cccc2ccccc12)/C=C1\SC(=S)NC1=O	103229605	DOAMGRVQNANXON-BTTAZIECSA-N	322.414	3.779	50	1	DHGF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(CCCl)N1	587684915	MYSQLTPVJPQYJG-SDBXPKJASA-N	320.633	3.967	50	1	DHGF	
CC1(C)[C@H](OC(=O)OC2CCC2)CC[C@]2(C)C[C@@H]3C=C[C@]12OO3	253671855	MEQBDNRKGYTEBV-JFTQMJAMSA-N	322.401	3.916	50	1	DHGF	
CC(C=C[C@H](Cl)[C@@](C)(Cl)CBr)=CC=O	2356619055	SGOCPOPBYBKLBI-UWVGGRQHSA-N	300.023	3.688	50	1	DHGF	
N#C/C(=C/c1ccccc1)c1nc2cc(Cl)nc(C#N)c2[nH]1	587188324	PQOKHNYTQJTSKD-WDZFZDKYSA-N	305.728	3.547	50	1	DHGF	
CCC=CC=CCCC[C@]1(OC)CC[C@@H]([C@H](C)C(=O)O)OO1	2356524596	LLOXZLMUNVBWGZ-YQQAZPJKSA-N	312.406	3.853	50	1	DHGF	
O=C(CC1CCCCC1)NNc1c(Cl)cncc1Cl	84671132	AQSAVBIPZVAUJA-UHFFFAOYSA-N	302.205	3.802	50	1	DHGF	
COc1ccc(CSSCCCC[S@@](=O)O)cc1	169323032	JXMASBSSDWGXAO-UHFFFAOYSA-N	306.474	3.579	50	1	DHGF	
CC[C@H](C)c1ccc(Oc2ccc(/C=N\NC(N)=O)cc2)cc1	40488685	XWCJEYYRESWLGB-RQZLXBNYSA-N	311.385	3.995	50	1	DHGF	
Cc1cc2[nH]c(/C(C#N)=C\c3ccccc3)nc2cc1[N+](=O)[O-]	587189103	YHWWGJYGUYSBPC-JYRVWZFOSA-N	304.309	3.844	50	1	DHGF	
C=CCSS[C@@H]1[C@H](C)[C@H](C)[C@H]([S@@](=O)C=CC)[S@]1=O	2356492261	ZAZVWEDJVOFUSP-ABXHBOIVSA-N	324.558	3.523	50	1	DHGF	
CCCN(CCCl)[C@@H]1CCc2cc(OC)c(OC)cc2C1	29549409	RMAACFPEJYGNIA-OAHLLOKOSA-N	311.853	3.512	50	1	DHGF	
COc1ccc(Cl)cc1C#Cc1cnc([C@@H](C)Cl)nc1	587908484	XRNDPYBEZSYYTF-SNVBAGLBSA-N	307.180	3.838	50	1	DHGF	
O=C(CCCl)Nc1cccc(-c2cnc3ccccc3n2)c1	96178005	DDNQKRCESDJORY-UHFFFAOYSA-N	311.772	3.864	50	1	DHGF	
O=C(C=Cc1ccc(OC[C@H](O)CCl)cc1)c1ccccc1	2356317983	HFRPUMFBCKIKMI-MRXNPFEDSA-N	316.784	3.561	50	1	DHGF	
CC(C)[C@]1(OO)CC[C@](C)(N=C=S)[C@@H]2CC[C@](C)(O)C=C21	2356550665	RNTDOFFXRNYXPF-SYAUCNOPSA-N	311.447	3.614	50	1	DHGF	
Cc1ccc(/C=C(\C#N)c2nc3ccc([C@@H](N)N=O)cc3[nH]2)cc1	587186989	AFRCYXYIJXFXGY-AAKUMTKESA-N	317.352	3.659	50	1	DHGF	
C[C@@H](Cl)C[C@@]1(c2ccc(F)cc2)NCCc2ccc(O)cc21	963343866	XWAMEEWDXDRKKP-XIKOKIGWSA-N	319.807	3.938	50	1	DHGF	
C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1OC(C)(C)O[C@]1(C)C=O	2356701176	WXQIZEMJEFMNNC-DVOMOZLQSA-N	316.514	3.753	50	1	DHGF	
N#C/C(=C\c1ccc([N+](=O)[O-])s1)c1n[nH]c(-c2ccccc2)n1	38144721	QARXGDLUDRBZAE-DHZHZOJOSA-N	323.337	3.506	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C=O)[C@@H](O)CC(C=O)=CC[C@@H]12	100256243	UDKRLAJJSYRYRU-HPUSYDDDSA-N	318.457	3.694	50	1	DHGF	endogenous,in-man
CO[C@@H]1O[C@]2(c3ccc(F)cc3C)CC[C@H]3CCCC[C@@]31OO2	38153504	SGZOQXDBMWMIHP-BNEJOLLZSA-N	322.376	3.961	50	1	DHGF	
CCCC[C@H]1C(=O)O[C@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@@]42OO3	101270072	UYVNDCPGEVTENG-XDPSGGJISA-N	324.417	3.565	50	1	DHGF	
COCCN(C(=O)CCl)C(=C(C)C)c1cc(C)ccc1C	103189946	BFQQNBMZFRTWOF-UHFFFAOYSA-N	309.837	3.768	50	1	DHGF	
O=C(N/N=C/c1ccc(O)cc1)Nc1cccc2ccccc12	53295961	YCXKBXRMFXLGDC-XDHOZWIPSA-N	305.337	3.701	50	1	DHGF	
CC(C)(C)OC(=O)O[C@H]1CC[C@H]2C[C@@H]3C=C[C@]2(OO3)C1(C)C	194916828	BFPLMMBEBWHXFA-NEULZYRMSA-N	310.390	3.772	50	1	DHGF	
CCC=CC=CCCC[C@]1(OC)CC[C@@H]([C@@H](C)C(=O)O)OO1	2356524595	LLOXZLMUNVBWGZ-HLLBOEOZSA-N	312.406	3.853	50	1	DHGF	
C=C1CC[C@](C)(C=CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)O)OO2)O1	2356802552	SJXXHAQORCUXNT-NXNVCVFFSA-N	310.390	3.606	50	1	DHGF	
CCCCC(=O)NN(C(=O)c1cc(C)cc(C)c1)C(C)(C)C	39004141	HRNKDUXRCJCCAI-UHFFFAOYSA-N	304.434	3.766	50	1	DHGF	
CC(C)(C)c1ccc(/C=C/C(=O)N/N=C/c2ccc(O)cc2)cc1	1857639104	GXYOOADJILLHFR-HNTIPGDBSA-N	322.408	3.853	50	1	DHGF	
O=C(C=Cc1ccc(OC[C@@H](O)CCl)cc1)c1ccccc1	2356317982	HFRPUMFBCKIKMI-INIZCTEOSA-N	316.784	3.561	50	1	DHGF	
O=C(CCc1c[nH]c2ccccc12)Oc1ccc([N+](=O)[O-])cc1	6153341	GSIZMSPANRKJKG-UHFFFAOYSA-N	310.309	3.614	50	1	DHGF	
COc1ccc(C(C#N)=C2C=CC(=NO)C(C)=C2Cl)cc1	1857622521	XABHEHXHSDMSFU-UHFFFAOYSA-N	300.745	3.885	50	1	DHGF	
CC1(C)CCC[C@]2(C)[C@@H]1CC[C@]1(C)O[C@@H](C(C=O)=CCO)C[C@@H]12	2356765796	PFNQAMJQPRENKC-GNVJSZRZSA-N	320.473	3.894	50	1	DHGF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(CCl)N1	587688635	MRCZXRIAJIIERO-KRTXAFLBSA-N	306.606	3.576	50	1	DHGF	
CC(C)=CCC[C@]1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1CC=C(C=O)[C@@H]2C=O	14689249	OEXHIFJIFYBGON-FSGKZVOOSA-N	318.457	3.860	50	1	DHGF	
C[Si](C)(C)O[C@@H]1c2[nH]c3ccccc3c2CN2C(=O)CC[C@H]12	195517731	WZRKREYZTTURKG-PBHICJAKSA-N	314.461	3.565	50	1	DHGF	
O=C(Nc1ccccc1)c1cc2cc(CCl)ccc2oc1=O	1660778	RUYAFFMOCORBIV-UHFFFAOYSA-N	313.740	3.784	50	1	DHGF	
CC(C)=CC[C@H]1C(C)=CC=C(C=O)[C@@]1(C)C(=O)C=CC(C)(C)O	2356329235	YXSKMJPPIWBXCW-FXAWDEMLSA-N	316.441	3.947	50	1	DHGF	
Cn1cc(C(=O)/C(C#N)=C/c2ccccc2O)c2ccccc21	169312576	XXYXOPJVPIWCFD-GXDHUFHOSA-N	302.333	3.674	50	1	DHGF	
CCN(CC)c1ccc(/C=C(\C#N)c2nc3ccncc3[nH]2)cc1	212343091	WUEZEFBBWKFBTL-RVDMUPIBSA-N	317.396	3.868	50	1	DHGF	
O=C(Cl)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O	98083291	BOWPACJGNFMZFD-UHFFFAOYSA-N	300.116	3.508	50	1	DHGF	
C=C[C@]1(CBr)CC[C@@H](C(C)(C)Br)O1	5715092	ZJARJNJKVYTJLZ-WCBMZHEXSA-N	312.045	3.659	50	1	DHGF	
O=C(N/N=C/c1ccc[nH]1)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl	84730464	NPTBKVWHIQDEDD-VIBUVZDWSA-N	322.195	3.575	50	1	DHGF	
COc1ccc(/C=C(C#N)/C(C#N)=C/c2ccc(O)cc2)cc1	34126697	AHAWJPTYIMZDQS-OTYYAQKOSA-N	302.333	3.915	50	1	DHGF