smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111413136	KDHCALLFPWZTPN-UHFFFAOYSA-N	463.162	3.867	30	30	JHEC	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H]1Cc3ccccc3C[C@]12C(=O)CO	4213932	IAHHOCLLSLZUNW-LDLSTMIQSA-N	464.577	3.930	30	30	JHEC	biogenic,in-man
CCCCCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	100057955	DCEHHNFIKAKYJW-FXEFVXDJSA-N	459.668	3.818	30	30	JHEC	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](NC(=S)N[C@@H]1CCCC[C@H]1N)c1ccnc2ccc(OC)cc12	253533351	NFEJIKCPWWZIFG-YWSGNDRYSA-N	479.694	3.915	30	30	JHEC	
N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)c1OCC(F)(F)F	4397223	QXBOQGHIKBCCNK-UHFFFAOYSA-N	498.357	3.939	30	30	JHEC	
O=S(=O)(/N=C(\NNC(=S)Nc1cc(Cl)ccc1Cl)N1CCCC1)c1ccccc1	13464535	NYLCIURJBWRFPF-UHFFFAOYSA-N	472.423	3.625	30	30	JHEC	
CCOC(=O)C(=CN=c1cc(-c2sccc2-n2c(C)ccc2C)[nH][nH]1)C(=O)C(F)(F)F	2265279478	OCJIGVMXZPZJKA-UHFFFAOYSA-N	452.458	3.958	30	30	JHEC	
O=C(CCc1ccc2n1[B-](F)(F)[N+]1=C(/C=C/C=C/c3ccccc3)C=CC1=C2)ON1C(=O)CCC1=O	953096157	HHJAMTPLXKVOAY-KBXRYBNXSA-N	489.287	3.898	30	30	JHEC	
COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N/N=C(\C#N)C(=O)c1ccccc1	3083086	IPLFWVOFBNKJTJ-FYJGNVAPSA-N	465.578	3.613	30	30	JHEC	
C=C(C(C)C)[C@H](O)[C@@H]1Cc2c(cc3oc4ccc(C)c(O)c4c(=O)c3c2OC(C)=O)O[C@]1(C)O	257421567	FYMSKABOSFOUDC-NCDVJINYSA-N	468.502	3.718	30	30	JHEC	
COC(=O)C[C@@H]1[C@]2(C)C(=O)C=C[C@]3(C)C(=O)O[C@H]([C@@H]32)[C@@H]2O[C@@H]3[C@H](c4ccoc4)C=C(C)[C@@H]3[C@@]12C	263584130	KMTFKEPRKBPCJW-OSMDVQTKSA-N	466.530	3.599	30	30	JHEC	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(CN2C(=O)c3ccccc3C2=O)o1	1032513	ZMYGDIJVGKFNKV-HSZRJFAPSA-N	474.513	3.853	30	30	JHEC	
CCC(CC)C1=NO[C@@H]2[C@H](C(=O)OC)C[C@@H](N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)[C@H]12	953033966	BNDSZEWQWFQBTB-YFHUEUNASA-N	496.605	3.761	30	30	JHEC	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC[C@]2(O)[C@H](/C=C/C[C@H](C)CCC[C@@H](O)CCCO)[C@H]1O	263589332	IMSGHUBCVJVMDU-KKOZVRPISA-N	471.682	3.617	30	30	JHEC	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23	219663232	JZIQWNPPBKFOPT-TZRLYXDLSA-N	466.530	3.743	30	30	JHEC	
CCCCCCCC/C=C/CCCCCCCC(=O)NCCNCCNCCNCCN	103823615	SXOWMZMPDLJQJP-MDZDMXLPSA-N	453.760	3.868	30	30	JHEC	
CC1(C)C[C@H](CN2C=C(c3ccccc3)C(=O)[C@]2(O)c2ccccc2C(=O)O)C(C)(C)N1O	39934108	DKXXAXJHECSNIA-WXTAPIANSA-N	450.535	3.724	30	30	JHEC	
COC(=O)C[C@@H]1[C@]2(C)C(=O)C=C[C@]3(C)C(=O)O[C@H]([C@@H]32)[C@@H]2O[C@@H]3[C@H](c4ccoc4)C=C(C)[C@H]3[C@@]12C	263584129	KMTFKEPRKBPCJW-LJAUNCRQSA-N	466.530	3.599	30	30	JHEC	
CC(C)(C)c1ccc(C(=O)O/N=C(/Cn2nnc(N3CCOCC3)n2)c2ccc(Cl)cc2)cc1	8648248	JMPYVGHYIRSYKJ-HFTWOUSFSA-N	482.972	3.722	30	30	JHEC	
N#C[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1	110928191	OFMYTVNDIRTGMR-KIHHCIJBSA-N	471.465	3.586	30	30	JHEC	
N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1	35600993	MKNYREOBLSFNLI-UHFFFAOYSA-N	454.939	3.910	30	30	JHEC	
CCCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	138603135	UWWXLWUUTASPBC-HDMINPCUSA-N	486.605	3.678	30	30	JHEC	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N)c1ccnc2ccc(OC)cc12	1776031453	NFEJIKCPWWZIFG-HUXQOSNSSA-N	479.694	3.915	30	30	JHEC	
N#Cc1c2ccc(=O)c(I)c-2oc2c(I)c(O)ccc12	96327736	UUFCQMLPOQDACR-UHFFFAOYSA-N	489.006	3.684	30	30	JHEC	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1N1CCC(C(=O)OCC)CC1	8622498	ZDBHPZBPWCDVAH-XMMPIXPASA-N	466.578	3.997	30	30	JHEC	
CCCCC(=O)S(=O)(=O)O[C@H]1CC[C@@]2(C)C(=C[C@H](O)[C@H]3[C@@H]4CCC(=O)[C@@]4(C)CC[C@@H]32)C1	39095117	UFDCDYZORZYDRT-NWFWWTBRSA-N	452.613	3.921	30	30	JHEC	
CC1=CC(=O)[C@H]2CC(=O)[C@H]3[C@@](C)(C(=O)[C@@]45OC(=O)C[C@@]3(C)[C@]4(C)CC[C@]34C[C@@H](C)C[C@@H](CN35)O4)[C@@H]2C1	263584064	JDFLBCLZMDQQDM-PKHNEVTRSA-N	495.616	3.593	30	30	JHEC	
C=C(C(C)C)[C@H](O)[C@@H]1Cc2c(cc3oc4ccc(C)c(O)c4c(=O)c3c2OC(C)=O)O[C@@]1(C)O	14612095	FYMSKABOSFOUDC-XEVPPGCJSA-N	468.502	3.718	30	30	JHEC	biogenic
N/C(=N\OC(=O)c1ccc(Cl)c(Cl)c1)c1cccc(CS(=O)(=O)c2ccccn2)c1	13466042	QIMPGXOEFKHHFW-UHFFFAOYSA-N	464.330	3.840	30	30	JHEC	
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)nc1C(F)(F)F	20230290	KPLNYUZFFLYVGL-UHFFFAOYSA-N	466.847	3.765	30	30	JHEC	
CC1(C)C[C@@H](CN2C=C(c3ccccc3)C(=O)[C@]2(O)c2ccccc2C(=O)O)C(C)(C)N1O	39934109	DKXXAXJHECSNIA-HFJWLAOPSA-N	450.535	3.724	30	30	JHEC	
COCCCn1c(O)c(/N=N/c2ccc(S(=O)(=O)Oc3ccccc3)cc2)c(C)c(C#N)c1=O	38633236	IVDHIAHFWNYAOA-OCEACIFDSA-N	482.518	3.954	30	30	JHEC	
CCCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111898559	UTEIOZHLEBASND-UHFFFAOYSA-N	499.245	3.809	30	30	JHEC	
CCOC(=O)CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2	8636928	MLDNMRXYEHOUBI-KRWDZBQOSA-N	484.534	3.534	30	30	JHEC	
O=C(O/N=C(\Cn1nnc(N2CCOCC2)n1)c1ccc(Cl)cc1)c1ccc(Cl)cc1Cl	13468254	CKUOOKCPFYOLDR-NLRVBDNBSA-N	495.754	3.731	30	30	JHEC	
CCOC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CC[C@H]1NC(=O)OCc1ccccc1	32099040	GWGSOAGYIGAERH-CEMLEFRQSA-N	475.563	3.727	30	30	JHEC	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@](C)(O)[C@@](C)(O)CO)C[C@@H](O)C[C@H]1O	2265378688	JIKNSRWYDSGVIZ-ZROFFYDNSA-N	460.655	3.814	30	30	JHEC	
N/C(CS(=O)(=O)Cc1cccc(C(F)(F)F)c1)=N/OC(=O)c1ccc(C(F)(F)F)cc1	12369653	VZZXLVIFHPJHAA-UHFFFAOYSA-N	468.375	3.768	30	30	JHEC	
COC(=O)C[C@@H]1[C@]2(C)C(=O)C=C[C@]3(C)C(=O)O[C@H]([C@@H]32)[C@@H]2O[C@@H]3[C@H](c4ccoc4)C=C(C)[C@@H]3[C@]12C	263584128	KMTFKEPRKBPCJW-HMJFHVTCSA-N	466.530	3.599	30	30	JHEC	
CCCCC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	520868040	FEROCCAEIIKMJT-NUOXGPLLSA-N	476.585	3.637	30	30	JHEC	
N#Cc1ccccc1NC(=O)CSc1nnc(SCC(=O)Nc2ccccc2C#N)s1	2143993	CSOXUIDCUZDNRI-UHFFFAOYSA-N	466.573	3.743	30	30	JHEC	
C=C1[C@H](C)[C@@H]2[C@H](Cc3ccccc3)NC[C@]2(O)[C@H](/C=C/C[C@H](C)CCC[C@H](O)CCCO)[C@H]1O	263589334	IMSGHUBCVJVMDU-ZMTOSYHOSA-N	471.682	3.617	30	30	JHEC	
CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(Br)[C@@H](O)C[C@@]21C	96328440	BSBKWSKMSCDDNJ-HXWZHSPTSA-N	467.400	3.898	30	30	JHEC	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CC(C)(C)C	31351438	PQVDYPCHUGFHAR-XYWKZLDCSA-N	490.612	3.883	30	30	JHEC	
NCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103830952	YIQVOMZDSOSAQY-UHFFFAOYSA-N	470.176	3.826	30	30	JHEC	
CCOC(=O)/C(=N\Nc1cc(Cl)cc(Cl)c1)C(=O)CSc1nnc(C(F)(F)F)n1C	13469608	SZOBONAMDTUZFL-FMCGGJTJSA-N	484.287	3.833	30	30	JHEC	
COC(=O)c1scc(S(=O)(=O)C(C)C)c1N/N=C(\C#N)C(=O)c1ccc(Cl)cc1	2148420	QKIRKKFLUQRPNN-FYJGNVAPSA-N	453.929	3.545	30	30	JHEC	
COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)[C@H](C)C(N)=O)cc1OC	96329106	YOCUBCPRDGBXTE-WINIVTDRSA-N	483.609	3.558	30	30	JHEC	
O=S(=O)(OC[C@H]1CO[C@](Cn2cncn2)(c2ccc(F)cc2F)C1)c1ccc(Cl)cc1	208293331	WUPORSBDFSRGHD-JLTOFOAXSA-N	469.897	3.547	30	30	JHEC	
CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C	96030687	BWSCDDHHJUGBSQ-YTMUIDBCSA-N	484.589	3.886	30	30	JHEC	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](NC(=S)N[C@@H]1CCCC[C@H]1N)c1ccnc2ccc(OC)cc12	253533349	NFEJIKCPWWZIFG-UOWRMZNLSA-N	479.694	3.915	30	30	JHEC	
O=c1nc(O)ccn1[C@@H]1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]2O[C@H]21	255984703	LASYVDMYFAPCBP-BIGMCNFVSA-N	468.509	3.622	30	30	JHEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@@H]3C[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C3)cc1	100243147	LZNCDALZPSZJOB-JZZBYWGLSA-N	450.578	3.829	30	30	JHEC	
COc1cc(/C=N/c2ccc(S(=O)(=O)Nc3nc(C)cc(C)n3)cc2)cc(OC)c1OC	1048554	RGMIMCWGOVXMOY-YDZHTSKRSA-N	456.524	3.671	30	30	JHEC	
C=C(C(C)C)[C@H](O)[C@H]1Cc2c(cc3oc4ccc(C)c(O)c4c(=O)c3c2OC(C)=O)O[C@]1(C)O	238742100	FYMSKABOSFOUDC-KDLRFSOSSA-N	468.502	3.718	30	30	JHEC	
CON=C1C[C@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1	888087889	IBXGJPAYWMFXSF-CLJLJLNGSA-N	471.557	3.729	30	30	JHEC	
C=C1[C@@H](O)[C@@H](/C=C/C[C@H](C)CCC[C@H](O)CCCO)[C@@]2(O)CN[C@@H](Cc3ccccc3)[C@H]2[C@H]1C	263589331	IMSGHUBCVJVMDU-CAMRZFDLSA-N	471.682	3.617	30	30	JHEC	
C=C1[C@@H](O)[C@@H]2/C=C\C[C@H](C)C[C@@](C)(O)/C=C\[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](Cc2ccccc2)[C@@H]3[C@@H]1C	2265356123	NAEWXXDGBKTIMN-LWYXIPTFSA-N	493.644	3.738	30	30	JHEC	
CCCCCCCCCCCC(=O)OCCOCCOCCOCCOCCOCCO	100131087	IDTQVQPVUYLMJJ-UHFFFAOYSA-N	464.640	3.526	30	30	JHEC	
Cc1cc(C(=O)ON2C(=O)CCC2=O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12	114297970	PGRJFVXATJOYSA-UHFFFAOYSA-N	483.500	3.874	30	30	JHEC	in-vitro
CON=C1C[C@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1	888087890	IBXGJPAYWMFXSF-FTJBHMTQSA-N	471.557	3.729	30	30	JHEC	
COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)[C@@H](C)C(N)=O)cc1OC	96329105	YOCUBCPRDGBXTE-PPHZAIPVSA-N	483.609	3.558	30	30	JHEC	
CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1cccc(OC)c1	8637274	DNSSUPYWYSMMKH-UHFFFAOYSA-N	459.502	3.912	30	30	JHEC	
C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111405885	OWBYGXNKMFLAMD-UHFFFAOYSA-N	499.313	3.698	30	30	JHEC	in-vitro
N/C(=N\OC(=O)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F)c1ccc(Cl)cc1	8618112	SZFCJTZLVRJGHD-UHFFFAOYSA-N	453.764	3.930	30	30	JHEC	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@@H]3[C@H](C)/C=C/[C@](C)(O)[C@](C)(O)CO)C[C@@H](O)C[C@H]1O	2265378687	JIKNSRWYDSGVIZ-QCQRIZJCSA-N	460.655	3.814	30	30	JHEC	
C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C\C(=O)CCC[C@@H](C)C/C=C\[C@H]3[C@@H]1O	138433743	ZMAODHOXRBLOQO-JMAHDQNOSA-N	477.601	3.700	30	30	JHEC	
COC(=O)C[C@@H]1[C@]2(C)C(=O)C=C[C@]3(C)C(=O)O[C@H]([C@@H]32)[C@@H]2O[C@@H]3[C@H](c4ccoc4)C=C(C)[C@H]3[C@]12C	263584131	KMTFKEPRKBPCJW-WOFBOTPBSA-N	466.530	3.599	30	30	JHEC	
N#C[C@@H](C=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1	2265276386	HJAQOGCFBKODNR-HNNXBMFYSA-N	483.853	3.851	30	30	JHEC	
CON=C1C[C@@H](C(=O)NC[C@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1	888087892	IBXGJPAYWMFXSF-UIOOFZCWSA-N	471.557	3.729	30	30	JHEC	
COc1c(Br)cc(/C(N)=N/OC(=O)c2cccnc2SC)cc1Br	12369636	UEGGCDRPJPZBOC-UHFFFAOYSA-N	475.162	3.814	30	30	JHEC	
CCC(=O)O[C@]1(C(=O)COC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	3935043	ZMYGOSBRLPSJNB-SOMXGXJRSA-N	462.558	3.511	30	30	JHEC	biogenic,in-man
ClC1=C(Cl)[C@@]2(Cl)[C@H](COC[C@@H]3CO3)[C@@H](COC[C@@H]3CO3)[C@@]1(Cl)C2(Cl)Cl	145832200	PLSOUCDUZDMQJZ-NHFFVENSSA-N	473.007	3.895	30	30	JHEC	
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@H]3C[C@H](OS(=O)(=O)c4ccc(C)cc4)[C@H]2C3)cc1	248019548	LZNCDALZPSZJOB-UBBRYJJRSA-N	450.578	3.829	30	30	JHEC	
CCCC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	138603246	UWWXLWUUTASPBC-QRQSOCJWSA-N	486.605	3.678	30	30	JHEC	
C[n+]1c2ccccc2c(C(=O)O)c2c(-c3ccccc3)ccc(CCC(=O)ON3C(=O)CCC3=O)c21	219167167	REXBKHMYVPZVPK-UHFFFAOYSA-O	483.500	3.723	30	30	JHEC	
Cc1ccc(S(=O)(=O)OC[C@H]2C[C@@H]3C[C@@H]2[C@H](OS(=O)(=O)c2ccc(C)cc2)C3)cc1	100243149	LZNCDALZPSZJOB-RPHTVSPISA-N	450.578	3.829	30	30	JHEC	
CCCCN1Cc2c(n(CC(=O)c3ccc(C#N)cc3)c3cc(-c4ccccc4)nn3c2=O)C1=O	12340587	CQGUPADSJQATCR-UHFFFAOYSA-N	465.513	3.673	30	30	JHEC	
CN(C)C=NC(=O)c1ncc(C(F)(F)F)cc1S(=O)(=O)C(=CN(C)C)c1ccc(Cl)cc1	2265278821	WYHVTEFIORTCRH-UHFFFAOYSA-N	488.919	3.818	30	30	JHEC	
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1N1CCC(C(=O)OCC)CC1	8622497	ZDBHPZBPWCDVAH-DEOSSOPVSA-N	466.578	3.997	30	30	JHEC	
CCCCC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	30691620	FEROCCAEIIKMJT-OMPPIWKSSA-N	476.585	3.637	30	30	JHEC	in-man
COc1ccc2c3c1O[C@H]1C4(CC[C@@H](C=C2)[C@@]31CCOS(=O)(=O)c1ccc(C)cc1)OCCO4	205153834	DEBGMQWTRAXICP-WVQWTBLQSA-N	484.570	3.978	30	30	JHEC	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CCl)O1	34027288	MUQNGPZZQDCDFT-YYQDXFJASA-N	454.966	3.889	30	30	JHEC	biogenic
C=CCN1CCC[C@H]1CNC(=O)c1cc(CCCOS(=O)(=O)c2ccc(C)cc2)ccc1OC	38348392	DFOINLKUZHHYKU-QFIPXVFZSA-N	486.634	3.722	30	30	JHEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2C[C@H]3C[C@H](OS(=O)(=O)c4ccc(C)cc4)[C@H]2C3)cc1	248019532	LZNCDALZPSZJOB-KSCDAYEDSA-N	450.578	3.829	30	30	JHEC	
CCN(CCN1C(=O)CCC1=O)c1cc(N=N)c(-c2ccc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1	223525032	HUQXNHDLXUYBFS-UHFFFAOYSA-N	477.481	3.730	30	30	JHEC	
COc1cc(/C=C2\COC/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC	12369127	WDUOPQZLRWPGTF-ZEELXFFVSA-N	456.491	3.805	30	30	JHEC	
CCOC(=O)c1cc(/C(C)=N/NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)on1	6161644	CLRARCPSVJFEFX-LIMNOBDPSA-N	473.351	3.591	30	30	JHEC	
CC(C)(C)OC(=O)CO/N=C(/C(=O)Sc1nc2ccccc2s1)c1csc(N)n1	21989250	KVKDHRUVQQPKCW-HYARGMPZSA-N	450.567	3.716	30	30	JHEC	
C/C(=N\Nc1nc2c(c(=O)n(Cc3ccc(Cl)cc3Cl)c(=O)n2C)n1C)c1ccccc1	8636885	ZTMNAIXMPSRQRO-LGJNPRDNSA-N	471.348	3.625	30	30	JHEC	
N#C/N=C1\SC2=C(I)/C(=N/C#N)SC2=C1I	196239906	UHLBGPUHHKVVMR-PVRNWPCDSA-N	470.058	3.532	30	30	JHEC	
CC[N+](CC)(CC)CC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)CN3C(=O)C=CC3=O)cc2)cc1	137256489	RCSRTHOZBPZINK-UHFFFAOYSA-O	491.572	3.781	30	30	JHEC	in-vitro
CCC(=O)OCC(=O)[C@]1(OC(=O)CC)[C@@H](C)C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]34O[C@H]4C[C@@]21C	96030686	BWSCDDHHJUGBSQ-CKOPSLGBSA-N	484.589	3.886	30	30	JHEC	
O=S(=O)(OC[C@@H]1CO[C@](Cn2cncn2)(c2ccc(F)cc2F)C1)c1ccc(Cl)cc1	208293373	WUPORSBDFSRGHD-VBKZILBWSA-N	469.897	3.547	30	30	JHEC	
C#CCNC(=O)COc1ccc(/C=C/c2ccc3n2[B-](F)(F)[N+]2=C(C4=S=CC=C4)C=CC2=C3)cc1	952959730	DQTUTMHFRQVZSG-VMPITWQZSA-N	487.340	3.665	30	30	JHEC	
C=C1[C@@H](O)[C@@H](/C=C/C[C@H](C)CCC[C@@H](O)CCCO)[C@@]2(O)CN[C@@H](Cc3ccccc3)[C@H]2[C@H]1C	263589333	IMSGHUBCVJVMDU-RNLUXYLRSA-N	471.682	3.617	30	30	JHEC	
CON=C1C[C@@H](C(=O)NC[C@@H](O)c2ccccc2)N(C(=O)c2ccc(-c3ccccc3C)cc2)C1	888087891	IBXGJPAYWMFXSF-IZZNHLLZSA-N	471.557	3.729	30	30	JHEC	
N#C[C@H](C=NOCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1)c1ccc(F)cc1	2265276387	HJAQOGCFBKODNR-OAHLLOKOSA-N	483.853	3.851	30	30	JHEC	
C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)CC(C)(C)C	267329020	PQVDYPCHUGFHAR-AFPZPSHSSA-N	490.612	3.883	30	30	JHEC	
COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(CN2C(=O)c3ccccc3C2=O)o1	1032514	ZMYGDIJVGKFNKV-QHCPKHFHSA-N	474.513	3.853	30	30	JHEC	
COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(N=[N+]=[N-])cc4)CC3)nc(N)c2cc1OC	33954131	KEKOVWRBNKELII-VMPITWQZSA-N	460.498	3.533	30	30	JHEC	
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@H]23	195894866	JZIQWNPPBKFOPT-IHIOYOALSA-N	466.530	3.743	30	30	JHEC	
CCCCCCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	103822969	ZKRPDBYWAWVRTB-ZKGSSEMHSA-N	475.711	3.580	30	30	JHEC	
CCCN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	137382753	LTDRWTUOFBENPA-UHFFFAOYSA-N	485.262	3.717	30	30	JHEC	
C=C(C(C)C)[C@H](O)[C@H]1Cc2c(cc3oc4ccc(C)c(O)c4c(=O)c3c2OC(C)=O)O[C@@]1(C)O	14612097	FYMSKABOSFOUDC-DLWYOUKJSA-N	468.502	3.718	30	30	JHEC	biogenic
C/C(=N/Nc1nc2c(c(=O)n(C)c(=O)n2C)n1C/C=C\c1ccccc1)c1ccc(Cl)cc1	8636865	IVLHFYUJCHTBTC-KNLLMTNSSA-N	462.941	3.637	30	30	JHEC	
CCOC(=O)CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2	8636929	MLDNMRXYEHOUBI-QGZVFWFLSA-N	484.534	3.534	30	30	JHEC