smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C([C@H]1CCCO1)N1CCN(S(=O)(=O)CC/N=C(/O)[C@H]2CCCO2)CC1 328855263 JVXQXOGEEFUCOQ-ZIAGYGMSSA-N 389.474 -0.225 30 50 GBEA C#CCOC1CN(C(=O)c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3)C1 2325887861 FCZAYTHHQBSDSE-MRXNPFEDSA-N 381.388 -0.078 30 50 GBEA CC(=O)N[C@H]1[C@H](O)[C@H](OS(C)(=O)=O)[C@H](CO)O[C@H]1OCc1ccccc1 257347889 YFFGUILUCDKECD-RFBLXINOSA-N 389.426 -0.869 30 50 GBEA C#CCCC1(CCNC(=O)CN2CCN(c3cnn(C)c3)S2(=O)=O)N=N1 2325893571 FWYRZZNRXLDZTF-UHFFFAOYSA-N 379.446 -0.131 30 50 GBEA COc1ccc(O)c(/C=N/Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1 5226307 IAMAOVMEODYCLF-GIJQJNRQSA-N 388.384 -0.414 30 50 GBEA biogenic CNC(=O)[C@@H]1C[C@@H](n2cc(CNS(=O)(=O)c3cccc(C#N)c3)nn2)CN1 67790340 DPKZOHKDUZEXEM-HIFRSBDPSA-N 389.441 -0.723 30 50 GBEA COCC/N=C(/NC(=N)NCCOC)N1CCN(C(=O)c2ccco2)CC1 1775999112 QCIGOQYBMDIMOJ-UHFFFAOYSA-N 380.449 -0.200 30 50 GBEA CN(C)C(=O)c1c[nH]nc1[C@H]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1 328602186 ARSXGPOCNBJVEJ-NSHDSACASA-N 385.428 -0.235 30 50 GBEA CN(C)C(=O)Cn1nc2n(c1=O)CCN([C@H](C(N)=O)c1ccc(C#N)cc1)C2 467294095 SVTTYCRRJZYCJD-INIZCTEOSA-N 383.412 -0.953 30 50 GBEA C=CCn1cc(CN2CCN(S(C)(=O)=O)[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)n1 72427134 WHSVFBGNMSYLQH-LSDHHAIUSA-N 388.515 -0.380 30 50 GBEA C#CCCC1(CCC(=O)N2CCN(S(=O)(=O)N3CCN(C)CC3)CC2)N=N1 2325891951 MWTHTKHKMFYNPE-UHFFFAOYSA-N 396.517 -0.022 30 50 GBEA CO[C@@H]1O[C@H](CN)[C@@H](OS(C)(=O)=O)[C@H](OC)[C@@H]1NC(=O)c1ccccc1 6126672 DFDNDTSGSUBKDG-JTTNIQEDSA-N 388.442 -0.525 30 50 GBEA COC(=O)C[C@@]1(C(=O)OC)N[C@H](c2cccc(C#N)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 65394942 VHIQNFURFIKCIM-DEXNDLTESA-N 385.376 -0.092 30 50 GBEA CN(C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1oc(-c2ccc(Cl)cc2)nc1C#N 828645366 OVYHKUDCJSHTFS-AJNGGQMLSA-N 397.815 -0.261 30 50 GBEA C#CCOC1CN(C(=O)c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3)C1 2325887860 FCZAYTHHQBSDSE-INIZCTEOSA-N 381.388 -0.078 30 50 GBEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1Cl)n2C[C@H](O)CO 5358168 WLTGKQGZNNYBCX-UTUJXRGNSA-N 392.803 -0.124 30 50 GBEA O=C(ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)c1cccc(N2C(=O)C=CC2=O)c1 2516007 DIYPCWKHSODVAP-JTQLQIEISA-N 394.317 -0.797 30 50 GBEA in-vitro C=CCN1C[C@@H](C(=O)N2CCCN(C(=O)CN3CCOC3=O)CC2)CCC1=O 1772709613 LBGCRZFYPKWJNF-HNNXBMFYSA-N 392.456 -0.076 30 50 GBEA CNC(=O)[C@@H]1C[C@H](n2cc(CNS(=O)(=O)c3ccc(C#N)cc3)nn2)CN1 67726161 AAMTUFCOAZRSBL-ZFWWWQNUSA-N 389.441 -0.723 30 50 GBEA O=C(ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)c1cccc(N2C(=O)C=CC2=O)c1 76945269 DIYPCWKHSODVAP-SNVBAGLBSA-N 394.317 -0.797 30 50 GBEA in-vitro COC(=O)c1csc(C)c1S(=O)(=O)/N=C(\O)n1nc(OC)n(C)c1=O 38362799 XSKZXGDFSCCXQX-UHFFFAOYSA-N 390.399 -0.102 30 50 GBEA in-vitro COc1ccc(-c2nc(C#N)c(N(C)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)o2)cc1 2050025132 VKJMINLCIJSHJY-YHUYYLMFSA-N 393.396 -0.906 30 50 GBEA Cn1c(C(=O)N[C@@H]2COCC[C@H]2Oc2ccc(C#N)cc2)cc(=O)n(C)c1=O 220183576 ZGYAAZUJTREDLQ-GDBMZVCRSA-N 384.392 -0.078 30 50 GBEA Cn1cc([C@@H](N)C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)nn1 1875350087 AEPIQAOKRBSVDB-LLVKDONJSA-N 399.230 -0.046 30 50 GBEA C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CN2CCN1CC2 269515365 KCGVIJQXWZXODK-ZFWWWQNUSA-N 377.470 -0.659 30 50 GBEA O=C(ON1C(=O)C[C@H](S(=O)(=O)O)C1=O)c1ccc(N2C(=O)C=CC2=O)cc1 100359328 OMENURZCQGIVPW-JTQLQIEISA-N 394.317 -0.797 30 50 GBEA C#CCN(Cc1ccc(F)cc1)C(=O)[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)COC 2332237829 NSOYLLWHPPMACC-HZPDHXFCSA-N 396.440 -0.037 30 50 GBEA CO[C@H]1[C@H](NC(=O)c2ccccc2)[C@H](OC)O[C@H](CN)[C@H]1OS(C)(=O)=O 6126690 DFDNDTSGSUBKDG-YMSVYLFOSA-N 388.442 -0.525 30 50 GBEA CCOC(=O)[C@@H]1CCCN1S(=O)(=O)N1C[C@@H]2CS(=O)(=O)C[C@]2(C#N)C1 1875356536 PPUOVPONAWYHBC-DYEKYZERSA-N 391.471 -0.871 30 50 GBEA COc1ccc(-c2nc(C#N)c(N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)o2)cc1 2050025129 VKJMINLCIJSHJY-FZKCQIBNSA-N 393.396 -0.906 30 50 GBEA CC#CCCCC(=O)NC[C@@H]1CCC2(CN(C(=O)CCNS(C)(=O)=O)C2)O1 1775997061 SSQOVNXUHOPDNR-HNNXBMFYSA-N 399.513 -0.005 30 50 GBEA CCCCS(=O)(=O)N=C1NCN(CCOS(=O)(=O)NC(C)C)CN1 22364322 KGIIRHHGGXFTRQ-UHFFFAOYSA-N 385.512 -0.859 30 50 GBEA N#Cc1ccc(N2CCN3C(O)=NC[C@H]3C2)nc1N1CCN2C(O)=NC[C@H]2C1 329932546 BPGHIHUPCJOIHO-KBPBESRZSA-N 382.428 -0.210 30 50 GBEA Cn1cc([C@H](N)C(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)nn1 1875350088 AEPIQAOKRBSVDB-NSHDSACASA-N 399.230 -0.046 30 50 GBEA CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/[C@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 238766490 SWYRVCGNMNAFEK-VBBCBIKMSA-N 386.441 -0.576 30 50 GBEA endogenous,in-man CO[C@@H]1O[C@H](CN)[C@@H](OS(C)(=O)=O)[C@H](OC)[C@H]1NC(=O)c1ccccc1 6126680 DFDNDTSGSUBKDG-UTGUJQJDSA-N 388.442 -0.525 30 50 GBEA O=CN1CCN(C(O)=C2C=CC(=NC(=O)N[C@@H]3CCS(=O)(=O)C3)C=C2)CC1 334158454 PCNBMBSHRHGETA-OAHLLOKOSA-N 394.453 -0.006 30 50 GBEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Cl)cc1)n2C[C@@H](O)CO 4135560 NYQNVMQPLOCVCY-FISSAEAXSA-N 392.803 -0.124 30 50 GBEA C=CCC(=O)N1CC2(CN(C(=O)CS[C@H]3CCS(=O)(=O)C3)CCO2)C1 2325878252 JAVHBYMTILJMDL-ZDUSSCGKSA-N 388.511 -0.077 30 50 GBEA N#Cc1ccc(N2CCN3C(O)=NC[C@@H]3C2)nc1N1CCN2C(O)=NC[C@@H]2C1 329932556 BPGHIHUPCJOIHO-ZIAGYGMSSA-N 382.428 -0.210 30 50 GBEA CN(C)C(=O)Cn1nc2n(c1=O)CCN([C@@H](C(N)=O)c1ccc(C#N)cc1)C2 467294096 SVTTYCRRJZYCJD-MRXNPFEDSA-N 383.412 -0.953 30 50 GBEA C#CCCC1(CCC(=O)NCCNS(=O)(=O)c2cc(C(N)=O)n(C)c2)N=N1 2325900268 RPKQVZMYMAMHRO-UHFFFAOYSA-N 394.457 -0.126 30 50 GBEA O=CN1CCN(C(O)=C2C=CC(=NC(=O)N[C@H]3CCS(=O)(=O)C3)C=C2)CC1 334158453 PCNBMBSHRHGETA-HNNXBMFYSA-N 394.453 -0.006 30 50 GBEA CC(=O)O[C@H]1[C@H]([C@@H](COS(C)(=O)=O)OC(C)=O)O[C@@H]2OC(C)(C)O[C@@H]12 239046948 GACYQHCHYHMTIS-QNWJLWSRSA-N 382.387 -0.298 30 50 GBEA C#Cc1cccc(NC(=O)CN(C)C2=CC(=O)N([C@@H]3CCC(=O)NC3=O)C2=O)c1 2325900400 WZGHWAJSLSDEDL-CQSZACIVSA-N 394.387 -0.404 30 50 GBEA CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 100821400 DOONFIJMDQKEEF-XSEXMBABSA-N 389.426 -0.756 30 50 GBEA CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@H](CO)[C@@H](OS(C)(=O)=O)[C@@H]1O 257347890 YFFGUILUCDKECD-YIDVYQOGSA-N 389.426 -0.869 30 50 GBEA CN(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1oc(-c2ccc(Cl)cc2)nc1C#N 828645371 OVYHKUDCJSHTFS-LJISPDSOSA-N 397.815 -0.261 30 50 GBEA Nc1ncnc2c1nc(NN=Cc1ccco1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 252487627 ZXYMWJFGLVDXDC-IDTAVKCVSA-N 375.345 -0.941 30 50 GBEA biogenic O=C(ON1C(=O)C[C@@H](S(=O)(=O)O)C1=O)c1ccc(N2C(=O)C=CC2=O)cc1 100359334 OMENURZCQGIVPW-SNVBAGLBSA-N 394.317 -0.797 30 50 GBEA Cn1c(=O)c2c(nc(N3CCOCC3)n2CC/N=C2\CCCN2)n(C)c1=O 1068187 SCLBAEKEAMLWLZ-UHFFFAOYSA-N 375.433 -0.948 30 50 GBEA CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 3830477 NNULBSISHYWZJU-LLKWHZGFSA-N 383.411 -0.556 30 50 GBEA world N#Cc1cnc(N2CCC3(CC2)CN(C(=O)C2CS(=O)(=O)C2)CCO3)cn1 1775993360 ZJCFGCRLZGLQAB-UHFFFAOYSA-N 391.453 -0.409 30 50 GBEA C=CCN1C(=O)C(=O)N(CC(=O)N2C[C@@H]3C[C@H]2CN3C(=O)/C=C/CF)C1=O 2325872830 OMFSPMWFRSLLID-QSKOYVBTSA-N 378.360 -0.699 30 50 GBEA O=S(=O)([C@H]1CCCN(/C(O)=N/Cc2nnc3n2CCC3)C1)N1CCOCC1 329521143 FQEPMRQPGGXJKK-ZDUSSCGKSA-N 398.489 -0.235 30 50 GBEA Cn1c(C(=O)N[C@H]2COCC[C@@H]2Oc2ccc(C#N)cc2)cc(=O)n(C)c1=O 1565513397 ZGYAAZUJTREDLQ-HOCLYGCPSA-N 384.392 -0.078 30 50 GBEA CC(=O)N=S1(=O)CCC2(CC1)CN(c1[nH]c(=O)n(C)c(=O)c1C#N)CCO2 2325784825 MKCIRYTXHZLNJQ-UHFFFAOYSA-N 395.441 -0.671 30 50 GBEA COc1ccc(-c2nc(C#N)c(N(C)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)o2)cc1 2050025130 VKJMINLCIJSHJY-VGWMRTNUSA-N 393.396 -0.906 30 50 GBEA CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](C=O)OC(C)=O 137711580 UAOKXEHOENRFMP-UGUYLWEFSA-N 390.341 -0.525 30 50 GBEA C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@H]1CN2CCN1CC2 269515354 KCGVIJQXWZXODK-DZGCQCFKSA-N 377.470 -0.659 30 50 GBEA C=CCN1C[C@H](C(=O)N2CCCN(C(=O)CN3CCOC3=O)CC2)CCC1=O 1772709622 LBGCRZFYPKWJNF-OAHLLOKOSA-N 392.456 -0.076 30 50 GBEA Cn1ncc2c(O)nc(N3CCNC(=O)CCN(C(=O)C#CC4CC4)CC3)nc21 952879166 GXMVSBGPZGSDAH-UHFFFAOYSA-N 397.439 -0.363 30 50 GBEA C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@@H]1CN2CCN1CC2 269515361 KCGVIJQXWZXODK-UKRRQHHQSA-N 377.470 -0.659 30 50 GBEA COC(=O)c1cc(C#N)c(N2C[C@H](O)[C@H](CS(=O)(=O)N(C)C)C2)nc1C 1857717300 PXZMWMWQMFABDN-JSGCOSHPSA-N 382.442 -0.263 30 50 GBEA CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O 86864160 UAOKXEHOENRFMP-JONQDZQNSA-N 390.341 -0.525 30 50 GBEA O=C(ON1C(=O)CCC1=O)c1ccc(S(=O)(=O)ON2C(=O)CCC2=O)cc1 220112336 BNGFJLQZPIRSAY-UHFFFAOYSA-N 396.333 -0.323 30 50 GBEA Cn1c(=O)c2c(nc(N/N=C/c3cccc([N+](=O)[O-])c3)n2CCO)n(C)c1=O 5226259 ZFSJEBCKTKBXQW-RQZCQDPDSA-N 387.356 -0.220 30 50 GBEA biogenic CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 257346904 DOONFIJMDQKEEF-USRAEIGSSA-N 389.426 -0.756 30 50 GBEA CN(C/C(O)=N/[C@@H]1CCS(=O)(=O)C1)[C@H]1CCCN(c2cnn(C)c2)C1=O 328957390 NYFRBBCHTAKHHC-OCCSQVGLSA-N 383.474 -0.009 30 50 GBEA CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1 19926321 DOONFIJMDQKEEF-YMSVYLFOSA-N 389.426 -0.756 30 50 GBEA CN(C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1oc(-c2ccc(Cl)cc2)nc1C#N 828645377 OVYHKUDCJSHTFS-ZQDZILKHSA-N 397.815 -0.261 30 50 GBEA C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1 3927198 RTXOFQZKPXMALH-GHXIOONMSA-N 395.422 -0.172 30 50 GBEA fda C[C@H]1[C@H](O)[C@@H](O)[C@H]2CN(c3ncccc3C#N)C[C@@H]2[C@H]1C(=O)N1CCOCC1 2356141485 DNAFSRJSLVOPBA-JKOZEPOUSA-N 386.452 -0.148 30 50 GBEA CCOC(=O)CON/C(=N\S(=O)(=O)c1ncn[nH]1)Nc1nc(C)cc(C)n1 8857456 CBMZKWYIZRNPER-UHFFFAOYSA-N 398.405 -0.547 30 50 GBEA CNC(=O)[C@@H]1C[C@@H](n2cc(CNS(=O)(=O)c3ccc(C#N)cc3)nn2)CN1 67935082 AAMTUFCOAZRSBL-HIFRSBDPSA-N 389.441 -0.723 30 50 GBEA COCC(=O)N1CCN(C(=O)c2cccc(C#N)c2)[C@H]2CS(=O)(=O)C[C@H]21 77297789 UQMZGQAEVRFAAF-CABCVRRESA-N 377.422 -0.345 30 50 GBEA Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](N3CCOCC3)[C@H]2O)cc1 168119686 FVCRHHCHBAMIEU-WRQOLXDDSA-N 385.438 -0.114 30 50 GBEA CN(C)C(=O)CN1CCN(Cc2ccccc2C#N)[C@H]2CS(=O)(=O)C[C@H]21 77319777 OYQBHXKQWBOBGP-DLBZAZTESA-N 376.482 -0.070 30 50 GBEA Cc1c([C@H]2[C@H](CNc3c(C#N)c(=O)n(C)c(=O)n3C)CC(=O)N2C)cnn1C 328608812 BIPKPDASTUTQLN-XHDPSFHLSA-N 385.428 -0.371 30 50 GBEA N#Cc1ccc(N2CCN3C(O)=NC[C@H]3C2)nc1N1CCN2C(O)=NC[C@@H]2C1 329932552 BPGHIHUPCJOIHO-UONOGXRCSA-N 382.428 -0.210 30 50 GBEA C=CCC(=O)N1C[C@@H](O)[C@H](N(C)C(=O)Cn2c(=O)nc(O)c3ccccc32)C1 2325878302 KOARRNDLARPXON-HUUCEWRRSA-N 386.408 -0.292 30 50 GBEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccccc1Cl)n2C[C@@H](O)CO 5358174 WLTGKQGZNNYBCX-KNSSQWPOSA-N 392.803 -0.124 30 50 GBEA CC#CCCCC(=O)NC[C@H]1CCC2(CN(C(=O)CCNS(C)(=O)=O)C2)O1 1775997062 SSQOVNXUHOPDNR-OAHLLOKOSA-N 399.513 -0.005 30 50 GBEA C#Cc1cccc(NC(=O)CN(C)C2=CC(=O)N([C@H]3CCC(=O)NC3=O)C2=O)c1 2325900399 WZGHWAJSLSDEDL-AWEZNQCLSA-N 394.387 -0.404 30 50 GBEA COCCOCCOCCOCCOCCOC(=O)ON1C(=O)CCC1=O 139897756 ZQIGTCCMJKPNRJ-UHFFFAOYSA-N 393.389 -0.084 30 50 GBEA CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)OC)[C@@H](C)CC 5647803 XGWSRLSPWIEMLQ-AICCOOGYSA-N 397.472 -0.025 30 50 GBEA CCCCC#Cc1nc(N)c2ncn([C@@H]3O[C@H](C(=O)NCC)[C@@H](O)[C@H]3O)c2n1 3779696 FDEACFAXFCKCHZ-MOROJQBDSA-N 388.428 -0.295 30 50 GBEA in-vitro CO[C@H]1[C@@H](NC(=O)c2ccccc2)[C@H](OC)O[C@H](CN)[C@H]1OS(C)(=O)=O 6126698 DFDNDTSGSUBKDG-AQDIXCGQSA-N 388.442 -0.525 30 50 GBEA COc1ccc(-c2nc(C#N)c(N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)o2)cc1 2050025131 VKJMINLCIJSHJY-XUWVNRHRSA-N 393.396 -0.906 30 50 GBEA C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12[C@@H](O)O[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2O 238761510 BTWFVPFIPDEZTE-WHEJKHIGSA-N 380.437 -0.306 30 50 GBEA biogenic C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N/O)c3csc(N)n3)[C@H]2SC1 13119676 RTXOFQZKPXMALH-RWFJUVPESA-N 395.422 -0.172 30 50 GBEA in-vitro Cn1c(=O)c2c(nc(Oc3cccc(/C=N/NC(N)=S)c3)n2C)n(C)c1=O 22078907 KIKORFCQAOBWQT-QGMBQPNBSA-N 387.425 -0.070 30 50 GBEA CN(C/C(O)=N/[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCCN(c2cnn(C)c2)C1=O 328957391 NYFRBBCHTAKHHC-TZMCWYRMSA-N 383.474 -0.009 30 50 GBEA CC1=CC(=O)CC(C)(C)[C@]1(O)/C=C/[C@@H](C)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O 238742443 SWYRVCGNMNAFEK-ODUIUREOSA-N 386.441 -0.576 30 50 GBEA endogenous,in-man C=CCn1cc(CN2CCN(S(C)(=O)=O)[C@H]3CS(=O)(=O)C[C@H]32)c(C)n1 247552151 WHSVFBGNMSYLQH-CABCVRRESA-N 388.515 -0.380 30 50 GBEA N#Cc1ccc(N2CCN3C(O)=NC[C@@H]3C2)nc1N1CCN2C(O)=NC[C@H]2C1 329932549 BPGHIHUPCJOIHO-KGLIPLIRSA-N 382.428 -0.210 30 50 GBEA C#CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O 80053800 GHEBECZRHJXPTL-UHFFFAOYSA-N 382.413 -0.883 30 50 GBEA C=CCC(=O)N1CC2(CN(C(=O)CS[C@@H]3CCS(=O)(=O)C3)CCO2)C1 2325878251 JAVHBYMTILJMDL-CYBMUJFWSA-N 388.511 -0.077 30 50 GBEA CC(=O)O[C@H](COS(C)(=O)=O)[C@@H]1O[C@@H]2OC(C)(C)O[C@H]2[C@@H]1OC(C)=O 239046950 GACYQHCHYHMTIS-RXGFPQBGSA-N 382.387 -0.298 30 50 GBEA CCOC(=O)[C@H]1CCCN1S(=O)(=O)N1C[C@@H]2CS(=O)(=O)C[C@]2(C#N)C1 1875356535 PPUOVPONAWYHBC-BZPMIXESSA-N 391.471 -0.871 30 50 GBEA Cn1nc(Br)c2c(=O)n(CC(=O)N[C@@H]3CCCN(O)C3=O)cnc21 848138668 PRRUOGILOPIDGU-SSDOTTSWSA-N 399.205 -0.611 30 50 GBEA N#Cc1ccc2c(c1)C[C@@H](NC(=O)C(=O)NCCN1CCCS1(=O)=O)C2 2325820214 GXUPETYGKXWHSP-HNNXBMFYSA-N 376.438 -0.707 30 50 GBEA Cn1nc(Br)c2c(=O)n(CC(=O)N[C@H]3CCCN(O)C3=O)cnc21 848138669 PRRUOGILOPIDGU-ZETCQYMHSA-N 399.205 -0.611 30 50 GBEA CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1 257346903 DOONFIJMDQKEEF-AQDIXCGQSA-N 389.426 -0.756 30 50 GBEA Cc1nn(C)c(C)c1[C@H]1[C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)CC(=O)N1C 328614009 UWJPTSVUQCGVTK-BLLLJJGKSA-N 399.455 -0.062 30 50 GBEA C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)NC[C@H]1CN2CCN1CC2 269515358 KCGVIJQXWZXODK-HIFRSBDPSA-N 377.470 -0.659 30 50 GBEA N#Cc1ccc2c(c1)C[C@H](NC(=O)C(=O)NCCN1CCCS1(=O)=O)C2 2325820215 GXUPETYGKXWHSP-OAHLLOKOSA-N 376.438 -0.707 30 50 GBEA CC(=O)N[C@H]1[C@H](O)[C@H](OS(C)(=O)=O)[C@@H](CO)O[C@H]1OCc1ccccc1 257347888 YFFGUILUCDKECD-LYYZXLFJSA-N 389.426 -0.869 30 50 GBEA CNC(=O)[C@@H]1C[C@H](n2cc(CNS(=O)(=O)c3cccc(C#N)c3)nn2)CN1 67983540 DPKZOHKDUZEXEM-ZFWWWQNUSA-N 389.441 -0.723 30 50 GBEA Cc1ccc(S(=O)(=O)n2cccc2B2OC(=O)CN(C)CC(=O)O2)cc1 170162926 HLSJWIMKWDEIJR-UHFFFAOYSA-N 376.199 -0.239 30 50 GBEA C[N+]1(C[C@@H]2COC3(O2)C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C3[N+](=O)[O-])CCOCC1 100288856 GBJJSLUQZGYMEU-LLVKDONJSA-N 387.325 -0.750 30 50 GBEA CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)c2ccc(C#CC(C)(C)O)o2)C[C@@H]1O 1529098334 ALHAVPWHFPVHOZ-JSGCOSHPSA-N 384.454 -0.274 30 50 GBEA CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(N)n1 4215237 MQLRYUCJDNBWMV-GHXIOONMSA-N 397.438 -0.166 30 50 GBEA in-man CC(=O)N[C@@H]1[C@H](OCc2ccccc2)O[C@@H](CO)[C@@H](OS(C)(=O)=O)[C@@H]1O 43760866 YFFGUILUCDKECD-AALSBFMBSA-N 389.426 -0.869 30 50 GBEA C[N+]1(C[C@H]2COC3(O2)C([N+](=O)[O-])=CC(=[N+]([O-])O)C=C3[N+](=O)[O-])CCOCC1 100288857 GBJJSLUQZGYMEU-NSHDSACASA-N 387.325 -0.750 30 50 GBEA COC(=O)C[C@]1(C(=O)OC)N[C@@H](c2cccc(C#N)c2)[C@H]2C(=O)N(C)C(=O)[C@H]21 248063324 VHIQNFURFIKCIM-XLPNERPQSA-N 385.376 -0.092 30 50 GBEA N#CCC(=O)N1CCN(c2ncnc3c2ncn3C2CC(CO)(CO)C2)CC1 828691112 HUOBYUYHPBZJCT-UHFFFAOYSA-N 385.428 -0.306 30 50 GBEA O=S(=O)([C@@H]1CCCN(/C(O)=N/Cc2nnc3n2CCC3)C1)N1CCOCC1 329521141 FQEPMRQPGGXJKK-CYBMUJFWSA-N 398.489 -0.235 30 50 GBEA Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cccc(O)c2)c1=O 1384203761 ZTQLCNOQWGSELY-UHFFFAOYSA-N 388.405 -0.406 30 50 GBEA in-vitro CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C=O)OC(C)=O 31333854 UAOKXEHOENRFMP-ZJIFWQFVSA-N 390.341 -0.525 30 50 GBEA in-vitro CN1CCN(S(=O)(=O)N2CCN(Cc3cc(C#CCO)cs3)CC2)CC1 828644578 GJOAHSDSLGFYOK-UHFFFAOYSA-N 398.554 -0.298 30 50 GBEA CN(C)C(=O)c1c[nH]nc1[C@@H]1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)C1 328602182 ARSXGPOCNBJVEJ-LLVKDONJSA-N 385.428 -0.235 30 50 GBEA CN(C)C(=O)CN1CCN(Cc2cc(C#N)n(C)c2)[C@H]2CS(=O)(=O)C[C@H]21 77339382 XLPJRZGHLQTIGT-JKSUJKDBSA-N 379.486 -0.732 30 50 GBEA Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccc(Cl)cc1)n2C[C@H](O)CO 4135559 NYQNVMQPLOCVCY-OUYADRIKSA-N 392.803 -0.124 30 50 GBEA O=C(CCN1C(=O)C=CC1=O)NCCCCCC(=O)ON1C(=O)CCC1=O 72400493 WCMOHMXWOOBVMZ-UHFFFAOYSA-N 379.369 -0.415 30 50 GBEA in-vitro C=CCNC(=O)c1cccc(S(=O)(=O)NCCN(C)S(C)(=O)=O)c1 95382317 XFPLJKSFWZEENK-UHFFFAOYSA-N 375.472 -0.228 30 50 GBEA CN(C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c1oc(-c2ccc(Cl)cc2)nc1C#N 828645375 OVYHKUDCJSHTFS-XGUBFFRZSA-N 397.815 -0.261 30 50 GBEA C#CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 12955478 HKGFUJKLPCRVFW-NQNKBUKLSA-N 386.353 -0.281 30 50 GBEA biogenic,in-vitro C=CCn1c(-n2nc(CC)cc2CC)nc2c1c(=O)n(CC(N)=O)c(=O)n2C 12519143 CGDGXHUHBLYEQA-UHFFFAOYSA-N 385.428 -0.122 30 50 GBEA COCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O 100008619 FMMFVGSOBIANGY-UHFFFAOYSA-N 377.390 -0.304 30 50 GBEA