smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN1C(=O)/C(=C\Nc2ccccc2[N+](=O)[O-])C(=O)c2c1n(C)c(=O)n(C)c2=O	100293026	YMQOQDYEKGCTMR-HJWRWDBZSA-N	385.336	0.147	30	30	GCEC	
CC(C)OC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OC(C)C)=C(N2CC2)C1=O	100096079	JMAKYLOGWVQGNH-UHFFFAOYSA-N	392.412	0.462	30	30	GCEC	
CN(C)/C=N/c1ncnc2c1nc(Br)n2[C@H]1C[C@H](O)[C@@H](CO)O1	95908365	ZGIJACROCWNATK-RMLWQQNNSA-N	385.222	0.451	30	30	GCEC	
N/C(=N\C=C\N=C(/N)c1ccc(OS(=O)(=O)CCO)cc1)c1ccccc1	96332210	GKDCVFMETDDRNF-ZHACJKMWSA-N	388.449	0.970	30	30	GCEC	
CC(C)(C)OC(=O)N[C@@H](CCCOS(C)(=O)=O)COS(C)(=O)=O	138473275	VVQGYZCBLJTGGR-JTQLQIEISA-N	375.465	0.612	30	30	GCEC	in-vitro
C=C(C(=O)O[C@H]1CC(C)=CCC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](O)CO	2265383490	ZTDFZLVUIVPZDU-XICFFEGHSA-N	378.421	0.954	30	30	GCEC	
CS(=O)(=O)OCC1(COS(C)(=O)=O)COC(c2ccccc2)OC1	100229304	KWJVLSILDWFFFY-UHFFFAOYSA-N	380.440	0.671	30	30	GCEC	
CC(=O)N[C@@H](CC(C)C)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H](C=O)CNC(=N)N	669367216	SIINOXMVCREIOM-PMPSAXMXSA-N	397.520	0.325	30	30	GCEC	
CC1(C)C(=O)N(CCOC(=O)CCS)C(=O)N1CCOC(=O)CCS	5138345	LJOCSZWVBPUWHF-UHFFFAOYSA-N	392.499	0.755	30	30	GCEC	
C=C(C(=O)O[C@H]1CC(C)=CCC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12)[C@H](O)CO	261192736	ZTDFZLVUIVPZDU-IICJVZMOSA-N	378.421	0.954	30	30	GCEC	
CN1C(=O)/C(=C\Nc2cccc([N+](=O)[O-])c2)C(=O)c2c1n(C)c(=O)n(C)c2=O	100293028	OPCGIKSRKODRMC-FLIBITNWSA-N	385.336	0.147	30	30	GCEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](O)[C@@]2(O)C(=O)CO	141788979	SEKYBDYVXDAYPY-RNEWWQCISA-N	376.449	0.528	30	30	GCEC	
CN(C)c1ccc([C@H](C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)c(F)c1C#N	1046173	ZJZCCPYDUMJHKX-NSHDSACASA-N	390.375	0.152	30	30	GCEC	
CN1CCN(S(=O)(=O)c2ccc3c(Cl)cnc(N=C(N)N)c3c2)CC1	14960724	LBCZLHDJYLATSU-UHFFFAOYSA-N	382.877	0.729	30	30	GCEC	
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/CO)C[C@@](O)(/C(CO)=C(/C)C(=O)O)[C@H]12	96328225	SDRMDKUSXOTWQD-PMGFQKFBSA-N	394.420	0.230	30	30	GCEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@H](O)[C@]2(O)C(=O)CO	44964157	SEKYBDYVXDAYPY-HCMGWXKDSA-N	376.449	0.528	30	30	GCEC	biogenic,in-vitro
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)C(=O)O[C@](C)([C@H](C)O)[C@H]1O	223683534	UNYWYFFFHHQZSP-ICQPIPFTSA-N	380.393	0.576	30	30	GCEC	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(CO)C[C@H](O)[C@@H]12	12493858	HESFZGWRDUVOMS-FJNAKSJRSA-N	378.465	0.754	30	30	GCEC	endogenous,in-man
C=C1[C@H]2CC(=O)O[C@@H]3C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@@H]4[C@@]32CO[C@@]4(O)[C@@H]1O	100058482	WBBVXGHSWZIJST-YSEJIEQOSA-N	376.405	0.086	30	30	GCEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1C[C@@H](O)[C@@]2(O)C(=O)CO	139465766	SEKYBDYVXDAYPY-COCVYKNRSA-N	376.449	0.528	30	30	GCEC	
O=C(OC[C@@H]1CO1)c1ccc(C(=O)OC[C@H]2CO2)c(C(=O)OC[C@@H]2CO2)c1	100049716	YNOWBNNLZSSIHM-XQQFMLRXSA-N	378.333	0.353	30	30	GCEC	
O=C(OCCCCCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	59681526	OIHHMUMDVHEYAA-UHFFFAOYSA-N	386.313	0.591	30	30	GCEC	
CC(C)(C)OC(=O)N[C@H](CCCOS(C)(=O)=O)COS(C)(=O)=O	141325965	VVQGYZCBLJTGGR-SNVBAGLBSA-N	375.465	0.612	30	30	GCEC	
CC(=O)Nc1cccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1	1686166	JKIKOACAXPEUOC-UHFFFAOYSA-N	394.471	0.404	30	30	GCEC	
CS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)NC(=O)OCc1ccccc1	100410391	LMSSVYYPSBHSLA-ZDUSSCGKSA-N	395.455	0.624	30	30	GCEC	
O=C(OC[C@@H]1CO1)c1ccc(C(=O)OC[C@H]2CO2)c(C(=O)OC[C@H]2CO2)c1	100049710	YNOWBNNLZSSIHM-YNEHKIRRSA-N	378.333	0.353	30	30	GCEC	
CN(C)c1ccc([C@@H](C[N+](=O)[O-])c2c(N)n(C)c(=O)n(C)c2=O)c(F)c1C#N	1046174	ZJZCCPYDUMJHKX-LLVKDONJSA-N	390.375	0.152	30	30	GCEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]2(O)C(=O)CO	44963479	GNFTWPCIRXSCQF-MEHMZKOBSA-N	378.465	0.752	30	30	GCEC	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(C)=O)[C@@]1(C)[C@@H]([C@@H](O)C[C@H]1O)[C@H](C)[C@H]2OC(C)=O	82051726	DBJWOTDYVYVATC-DWVBCWGVSA-N	382.409	0.345	30	30	GCEC	
C[C@H]1C[C@@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC(=O)[C@@]13O[C@@H]3C)C2=O	223569749	WIILTKAARRRSEY-DGWFZBNJSA-N	381.425	0.221	30	30	GCEC