smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Nc1cccc(B(O)O)c1 169743006 JMZFEHDNIAQMNB-UHFFFAOYSA-N 136.947 -1.051 50 50 AAGA in-vivo O=C1OC(=O)[C@H]2O[C@H]12 100064981 ILABOOGTVTXVFN-LWMBPPNESA-N 114.056 -1.163 50 50 AAGA NNC(=O)c1ccc(=O)[nH]c1 21297851 CWZHFIGWRBBYJC-UHFFFAOYSA-N 153.141 -1.022 50 50 AAGA in-vitro Cc1cc(B(O)O)n[nH]1 169745298 VWENLWUOIPCRRJ-UHFFFAOYSA-N 125.924 -1.602 50 50 AAGA OB(O)c1ccc2nonc2c1 169744895 CHYMBQMSEFLESI-UHFFFAOYSA-N 163.929 -1.097 50 50 AAGA in-vitro OB(O)c1cnn(CC2CC2)c1 169964860 ZLPPXAMWTWGISQ-UHFFFAOYSA-N 165.989 -1.027 50 50 AAGA NNC(=O)c1cccc(B(O)O)c1 169744005 NKQNSAXAGLKZBP-UHFFFAOYSA-N 179.972 -2.030 50 50 AAGA in-vitro Cc1c(B(O)O)cnn1C 169794566 NAYVNBPKYJFKQA-UHFFFAOYSA-N 139.951 -1.592 50 50 AAGA NC(=O)c1ccc(B(O)O)cn1 169989577 YDBJQMVPJJTDLN-UHFFFAOYSA-N 165.945 -2.140 50 50 AAGA OB(O)c1ccnc(F)c1 169743654 WXGBZJJAGLSBPR-UHFFFAOYSA-N 140.910 -1.100 50 50 AAGA in-vitro COc1ncc(B(O)O)s1 205062851 BQJUSZCCZBCLQE-UHFFFAOYSA-N 158.975 -1.169 50 50 AAGA CC(=O)NNC(N)=S 6602474 NSIMQTOXNOFWBP-UHFFFAOYSA-N 133.176 -1.129 50 50 AAGA in-vitro Cc1ccc2nc(B(O)O)nn2c1 675050804 ZFTLPSBOTHIMLH-UHFFFAOYSA-N 176.972 -1.282 50 50 AAGA CNC(=O)c1cc(B(O)O)ccc1F 169745112 DVDSMLPVTUSIFM-UHFFFAOYSA-N 196.974 -1.135 50 50 AAGA in-vitro CNC(=O)NNC(=O)NC 1601878 KEVMLDYEYQYFSV-UHFFFAOYSA-N 146.150 -1.241 50 50 AAGA COc1cc(B(O)O)c(OC)nn1 169748079 ZMMDVCDFKFTXIC-UHFFFAOYSA-N 183.960 -1.826 50 50 AAGA in-vitro O=C1COc2ccc(B(O)O)cc2N1 169983048 UWJIVYCLHMPFPZ-UHFFFAOYSA-N 192.967 -1.303 50 50 AAGA in-vitro Cc1cnn(C)c1B(O)O 206095462 WJVGSDPTLNDYHR-UHFFFAOYSA-N 139.951 -1.592 50 50 AAGA in-vitro Cc1nn(C)cc1B(O)O 169935012 SWUMSPVHWLBEHP-UHFFFAOYSA-N 139.951 -1.592 50 50 AAGA O=C(O)Cc1ccc(B(O)O)cc1 169743623 NFGJQVPDPIGBJE-UHFFFAOYSA-N 179.968 -1.007 50 50 AAGA in-vitro Cc1noc(C)c1B(O)O 169743245 DIIFZCPZIRQDIJ-UHFFFAOYSA-N 140.935 -1.029 50 50 AAGA in-vitro N[C@@H](CSCCB(O)O)C(=O)O 195750889 OTJHLDXXJHAZTN-BYPYZUCNSA-N 193.033 -1.396 50 50 AAGA in-vitro NNC(=O)Cn1ccc(N)n1 71325855 UIMAKHANQIESBN-UHFFFAOYSA-N 155.161 -1.545 50 50 AAGA O=Cc1ccc(B(O)O)o1 169747014 JUWYQISLQJRRNT-UHFFFAOYSA-N 139.903 -1.228 50 50 AAGA in-vitro COCc1cncc(B(O)O)c1 169748073 LCICXPYHZCXDJY-UHFFFAOYSA-N 166.973 -1.092 50 50 AAGA in-vitro NCCC[Si](O)(O)O 169748399 JTXUAHIMULPXKY-UHFFFAOYSA-N 137.211 -1.749 50 50 AAGA CC(C)(O)c1cccc(B(O)O)n1 169969165 OJKBHCOYAGROKV-UHFFFAOYSA-N 181.000 -1.011 50 50 AAGA O=c1cccc(B(O)O)[nH]1 196237849 BMVULSGPPPTYPH-UHFFFAOYSA-N 138.919 -1.945 50 50 AAGA OB(O)c1ccnc(O)c1 169809974 JCYJDDDSHUVYNE-UHFFFAOYSA-N 138.919 -1.533 50 50 AAGA in-vitro NNC(=O)c1cc(F)cc(B(O)O)c1 169746520 CXBZQIYJKSUQQQ-UHFFFAOYSA-N 197.962 -1.891 50 50 AAGA in-vitro CNC(=O)c1cccc(B(O)O)c1 169745147 FYFFPNFUVMBPRZ-UHFFFAOYSA-N 178.984 -1.274 50 50 AAGA in-vitro OB(O)c1cnc(Cl)nc1 169744815 YTCIHPTZKKWKKC-UHFFFAOYSA-N 158.353 -1.190 50 50 AAGA in-vitro OB(O)c1cnc2n1CCC2 205630056 BMBFFHUQGZQFKW-UHFFFAOYSA-N 151.962 -1.491 50 50 AAGA O=Cc1cc(B(O)O)cnc1F 1772575864 ZWYZIPBDPMZHKT-UHFFFAOYSA-N 168.920 -1.287 50 50 AAGA CCOC(=O)C(=O)NNC(C)=O 143510065 MQCDAVZGBRVXOY-UHFFFAOYSA-N 174.156 -1.283 50 50 AAGA OCCOc1cccc(B(O)O)c1 216700909 CWOQGIXNYIXZOE-UHFFFAOYSA-N 181.984 -1.263 50 50 AAGA C[N+](C)(C)CC(=O)NN 12404997 LFHMEPBADGDQAP-UHFFFAOYSA-O 132.187 -1.318 50 50 AAGA OC[C@H]1O[C@H](O)[C@H](O)[C@@H](Cl)[C@@H]1O 38761868 CRJLKIILIKSPDH-RXRWUWDJSA-N 198.602 -1.975 50 50 AAGA in-vitro OB(O)c1cnc2nonc2c1 198788211 KVHOOXJDCUPKOY-UHFFFAOYSA-N 164.917 -1.702 50 50 AAGA NCCN[C@@H]1NCCN[C@@H]1Cl 98213253 DUWQDWXCJWUZBQ-NTSWFWBYSA-N 178.667 -1.382 50 50 AAGA OCc1cc(F)cc(B(O)O)c1 169994282 BLNFWNSYUVQREC-UHFFFAOYSA-N 169.948 -1.002 50 50 AAGA in-vitro O=Cc1ccc(B(O)O)cc1O 238621763 SNJFGZSXIIEXHA-UHFFFAOYSA-N 165.941 -1.116 50 50 AAGA OB(O)c1ccnn1[C@H]1C[C@H]1F 238631081 YXRZYACKCCULKQ-UHNVWZDZSA-N 169.952 -1.154 50 50 AAGA OB(O)c1ccc[nH]1 169917532 WADSQZHEAXPENM-UHFFFAOYSA-N 110.909 -1.306 50 50 AAGA CC(C)(O)c1cccnc1B(O)O 169969137 FEBVVCMULXYZOM-UHFFFAOYSA-N 181.000 -1.011 50 50 AAGA Nc1ncccc1B(O)O 169989585 YKFFTFAARIPGPK-UHFFFAOYSA-N 137.935 -1.656 50 50 AAGA in-vitro OB(O)c1cnc(N2CCCC2)nc1 169747342 SNAOVFKQOOJCHK-UHFFFAOYSA-N 193.015 -1.243 50 50 AAGA in-vitro OCc1cc(B(O)O)ccn1 169978261 CPVLWUOMTZOQIX-UHFFFAOYSA-N 152.946 -1.746 50 50 AAGA O=C(O)c1ccc(B(O)O)cn1 169745146 UEKWXZLQKGKCEQ-UHFFFAOYSA-N 166.929 -1.540 50 50 AAGA OB(O)c1ccc(F)cn1 169810405 KMLSWNVKDXKWGY-UHFFFAOYSA-N 140.910 -1.100 50 50 AAGA NNC(=O)[C@H]1C[C@@H]1CCO 601013394 RAOLQUXITHDMJW-WHFBIAKZSA-N 144.174 -1.005 50 50 AAGA OB(O)c1cnc(NC2CC2)nc1 169978205 QJEUYETUMSOZKR-UHFFFAOYSA-N 178.988 -1.269 50 50 AAGA in-vitro COc1ncncc1B(O)O 199178617 SIHFIKAJVVQLMX-UHFFFAOYSA-N 153.934 -1.835 50 50 AAGA in-vitro NNC(=O)N1CCOCC1 160063 XOGXFOXHAJFGKI-UHFFFAOYSA-N 145.162 -1.098 50 50 AAGA in-vitro N[C@@H]1CC(=O)OC1=O 100005094 GWKOSRIHVSBBIA-UWTATZPHSA-N 115.088 -1.213 50 50 AAGA in-vitro COC(=O)c1cc(N)cc(B(O)O)c1 169745592 KIMYGVGIHRLQGZ-UHFFFAOYSA-N 194.983 -1.265 50 50 AAGA in-vitro OB(O)c1cnn([C@@H]2C[C@H]2F)c1 238657993 HJLDBCZEHSBMFD-PHDIDXHHSA-N 169.952 -1.154 50 50 AAGA OCc1cccc(B(O)O)c1 169747028 HGTDLKXUWVKLQX-UHFFFAOYSA-N 151.958 -1.141 50 50 AAGA in-vitro CN1Cc2cc(B(O)O)ccc2C1=O 200575793 YGHVSQXEGJVZFG-UHFFFAOYSA-N 190.995 -1.048 50 50 AAGA in-vitro COC(=O)c1cc(B(O)O)c(C)cn1 238337953 GHRGYUOJAFUJQO-UHFFFAOYSA-N 194.983 -1.144 50 50 AAGA NNC(=O)C(=O)NN 3921038 SWRGUMCEJHQWEE-UHFFFAOYSA-N 118.096 -3.034 50 50 AAGA in-vitro COc1ncccc1B(O)O 169743439 NVOLYUXUHWBCRJ-UHFFFAOYSA-N 152.946 -1.230 50 50 AAGA in-vitro Cc1c(N)cc(N)cc1B(O)O 169977977 JUZIDOFFEZCZIB-UHFFFAOYSA-N 165.989 -1.161 50 50 AAGA Nc1ccccc1B(O)O 169743619 DIRRKLFMHQUJCM-UHFFFAOYSA-N 136.947 -1.051 50 50 AAGA in-vitro CNC(=O)c1ccccc1B(O)O 169744313 AXWDCOSDMJAMOB-UHFFFAOYSA-N 178.984 -1.274 50 50 AAGA in-vitro NCc1cccc(B(O)O)c1F 169746328 NTXTZKWKLGYFSQ-UHFFFAOYSA-N 168.964 -1.036 50 50 AAGA in-vitro N#Cc1cc(B(O)O)ccc1O 217944350 PGIZXBPAULHTKH-UHFFFAOYSA-N 162.941 -1.056 50 50 AAGA in-vitro OB(O)c1cnn(C2CC2)c1 200761321 HACQYPYUKMKUPY-UHFFFAOYSA-N 151.962 -1.102 50 50 AAGA COc1ncc(F)cc1B(O)O 169810360 ASPZNHZSIQDSTM-UHFFFAOYSA-N 170.936 -1.091 50 50 AAGA in-vitro O=[N+]([O-])c1cc(O)cc(B(O)O)c1 169917442 UWOUWIYCKIKPFP-UHFFFAOYSA-N 182.928 -1.020 50 50 AAGA Cn1nccc1B(O)O 169745253 MGNBKNBEZGLHNF-UHFFFAOYSA-N 125.924 -1.900 50 50 AAGA in-vitro Cc1cnc(C#N)c(B(O)O)c1 238496787 RPHZPOKFDBRSEJ-UHFFFAOYSA-N 161.957 -1.059 50 50 AAGA NNC(=O)[C@H](O)[C@@H](O)C(=O)NN 1688746 MDJZGXRFYKPSIM-JCYAYHJZSA-N 178.148 -4.312 50 50 AAGA in-vitro O=Cc1cnccc1B(O)O 169935223 ULXIXLWRUSRAGH-UHFFFAOYSA-N 150.930 -1.426 50 50 AAGA in-vitro Cn1nnnc1SCC(=O)NN 4685925 LZMQPCBBYNIQKW-UHFFFAOYSA-N 188.216 -1.708 50 50 AAGA CC(=O)Nc1ccc(N)c(B(O)O)c1 169977963 SFHNMRIMBLCZGZ-UHFFFAOYSA-N 193.999 -1.093 50 50 AAGA NNC(=O)OCCO 1745449 QRUJHMHDAILHCB-UHFFFAOYSA-N 120.108 -1.421 50 50 AAGA NNC(=O)c1ccnc(NN)c1 4961106 BMALMCNXZCSCTO-UHFFFAOYSA-N 167.172 -1.029 50 50 AAGA in-vitro NNC(=O)C1CCNCC1 1877586 ARKTVCBOWGYYFS-UHFFFAOYSA-N 143.190 -1.024 50 50 AAGA OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](Cl)[C@@H]1O 38761867 CRJLKIILIKSPDH-AIECOIEWSA-N 198.602 -1.975 50 50 AAGA in-vitro OB(O)c1ccc(C(O)O)cn1 1307271812 AXYDZFXXXNEJGN-UHFFFAOYSA-N 168.945 -2.255 50 50 AAGA N#Cc1cnc(F)c(B(O)O)c1 238615911 VMJBZRFMORBFIR-UHFFFAOYSA-N 165.920 -1.228 50 50 AAGA OB(O)c1cnc(-c2ncco2)nc1 238654275 QOGHPSPNXKTQBI-UHFFFAOYSA-N 190.955 -1.189 50 50 AAGA OB(O)c1cnccc1F 169844748 FJHZOURNTIVCIA-UHFFFAOYSA-N 140.910 -1.100 50 50 AAGA in-vitro Cc1cc(C#N)ncc1B(O)O 238484887 MFMJHLACFJJKQB-UHFFFAOYSA-N 161.957 -1.059 50 50 AAGA NC(=O)NNC(N)=O 4284404 ULUZGMIUTMRARO-UHFFFAOYSA-N 118.096 -1.762 50 50 AAGA in-vitro COC(=O)c1cc(B(O)O)ccn1 169747646 ZTZZDNQZEWCDEP-UHFFFAOYSA-N 180.956 -1.452 50 50 AAGA O[B-](O)(O)c1cnccn1 169956670 NEPIJFRSIYPNGX-UHFFFAOYSA-N 140.915 -2.401 50 50 AAGA in-vitro NCCN[C@H]1NCCN[C@@H]1Cl 98213255 DUWQDWXCJWUZBQ-WDSKDSINSA-N 178.667 -1.382 50 50 AAGA O[B-](O)(O)c1cccs1 198030250 YLXAIZDLHOZDEF-UHFFFAOYSA-N 144.968 -1.129 50 50 AAGA NC(=S)NNC=O 5410159 KSKPFCYLLBRSBQ-UHFFFAOYSA-N 119.149 -1.519 50 50 AAGA NNC(=O)[C@@H](N)CO 22000300 YTHVXUGXVASXJZ-REOHCLBHSA-N 119.124 -2.704 50 50 AAGA COc1cc(B(O)O)cc(OC)n1 197464579 LVPPPYUWMHROKN-UHFFFAOYSA-N 182.972 -1.221 50 50 AAGA Cc1nn(C)c(C)c1B(O)O 169794595 AWOUMBMZDWJMGM-UHFFFAOYSA-N 153.978 -1.283 50 50 AAGA in-vitro O=Cc1cc(B(O)O)ccc1O 169978251 WYDMMKUWINZXKJ-UHFFFAOYSA-N 165.941 -1.116 50 50 AAGA in-vitro NCc1ccccc1B(O)O 169746977 NXIUTNQGRDQRHA-UHFFFAOYSA-N 150.974 -1.175 50 50 AAGA in-vitro OB(O)c1ccc2nncn2c1 238649309 LNJFEDPCIDRFNQ-UHFFFAOYSA-N 162.945 -1.591 50 50 AAGA in-vitro COC(=O)c1cccc(B(O)O)c1O 675050679 OSKHSVZOWVLURO-UHFFFAOYSA-N 195.967 -1.141 50 50 AAGA O=C1OC(=O)[C@@H]2O[C@@H]12 100064972 ILABOOGTVTXVFN-JCYAYHJZSA-N 114.056 -1.163 50 50 AAGA O=[N+]([O-])c1ccc(B(O)O)cc1O 307130549 RUXPWWLRHYQWHZ-UHFFFAOYSA-N 182.928 -1.020 50 50 AAGA OB(O)c1ccc(F)nc1 169743406 OJBYZWHAPXIJID-UHFFFAOYSA-N 140.910 -1.100 50 50 AAGA in-vivo OB(O)c1ccncc1F 169745120 QUHSESYLMZVXCN-UHFFFAOYSA-N 140.910 -1.100 50 50 AAGA in-vitro NC(=O)N/N=C/C(=O)O 13507774 QZSYGBNBQHRGKK-ORCRQEGFSA-N 131.091 -1.275 50 50 AAGA O=c1[nH]c2ccc(B(O)O)cc2o1 169991393 PHZVOCDSNUZULP-UHFFFAOYSA-N 178.940 -1.199 50 50 AAGA in-vitro O=C1OC(=O)C2C1C1C(=O)OC(=O)C21 95736012 YGYCECQIOXZODZ-UHFFFAOYSA-N 196.114 -1.368 50 50 AAGA in-vitro OB(O)c1cccc(-n2ccnc2)n1 169968730 FRBMUGGBWXYEGM-UHFFFAOYSA-N 188.983 -1.053 50 50 AAGA CN1CCN(C)[C@H](C(=O)NN)C1 22028678 JJMSAGIZUUNTQG-LURJTMIESA-N 172.232 -1.778 50 50 AAGA N#Cc1ccnc(B(O)O)c1 169746327 XVCMGWIQWZNIRW-UHFFFAOYSA-N 147.930 -1.367 50 50 AAGA in-vitro O=C(O)c1ccncc1B(O)O 169903895 NHHWTGRSSOPFSI-UHFFFAOYSA-N 166.929 -1.540 50 50 AAGA CC(=O)c1cncc(B(O)O)c1 169988651 MJFGIOXMWMNLOK-UHFFFAOYSA-N 164.957 -1.036 50 50 AAGA O=[N+]([O-])c1ccc(O)c(B(O)O)c1 217046793 BUXUQBAJSSIJRF-UHFFFAOYSA-N 182.928 -1.020 50 50 AAGA CC(=O)N(N)[C@@H]1CCS(=O)(=O)C1 757126433 DZWMUMHMHDWDRK-ZCFIWIBFSA-N 192.240 -1.104 50 50 AAGA OB(O)c1cnc2nc[nH]c2c1 203731203 JAZQDXGXSCOWEZ-UHFFFAOYSA-N 162.945 -1.362 50 50 AAGA OCc1cc(B(O)O)ccc1F 169745341 PWMOQHMTXJYUGE-UHFFFAOYSA-N 169.948 -1.002 50 50 AAGA in-vitro Cc1cc(B(O)O)n(C)n1 169746474 RAAWPADCPXAWSK-UHFFFAOYSA-N 139.951 -1.592 50 50 AAGA in-vitro NCc1cc(F)ccc1B(O)O 169745615 SXGNFHBBBUFCRR-UHFFFAOYSA-N 168.964 -1.036 50 50 AAGA Nc1cc(C(=O)O)ccc1B(O)O 169745577 VAUXEJYIYFPASW-UHFFFAOYSA-N 180.956 -1.353 50 50 AAGA Cc1ccnc([B-](O)(O)O)c1 169747690 FSGMDDSOJSCFHG-UHFFFAOYSA-N 153.954 -1.487 50 50 AAGA Nc1cc(B(O)O)cnc1Cl 169989591 JJIYFSZDCVYXTR-UHFFFAOYSA-N 172.380 -1.003 50 50 AAGA CNC(=O)c1ccc(B(O)O)c(F)c1 169744604 STYRVOIKGOQNAD-UHFFFAOYSA-N 196.974 -1.135 50 50 AAGA in-vitro OCc1ccc(B(O)O)s1 169745535 IVBZNXLSUVVBCY-UHFFFAOYSA-N 157.987 -1.080 50 50 AAGA in-vitro NNC(=O)[C@@H]1CCCNC1=O 66877 NYCBGDUPPBUSPC-SCSAIBSYSA-N 157.173 -1.498 50 50 AAGA NCc1ccc(B(O)O)cc1F 169904004 BUOUATUDGNOYMP-UHFFFAOYSA-N 168.964 -1.036 50 50 AAGA in-vitro OB(O)c1ncccc1O 169969141 SKVZVHMGMYUHQL-UHFFFAOYSA-N 138.919 -1.533 50 50 AAGA O=C1C[C@@H](B(O)O)CCN1 208669350 VEUODXFSGWUIKC-BYPYZUCNSA-N 142.951 -1.261 50 50 AAGA OB(O)c1cnn([C@@H]2C[C@@H]2F)c1 238657980 HJLDBCZEHSBMFD-NTSWFWBYSA-N 169.952 -1.154 50 50 AAGA N#Cc1ccc(B(O)O)c(N)c1 169745497 YNYMSUQBEHPULZ-UHFFFAOYSA-N 161.957 -1.180 50 50 AAGA in-vitro COc1cc(B(O)O)c(F)cn1 169746811 VGPMZARHJYGFSE-UHFFFAOYSA-N 170.936 -1.091 50 50 AAGA Nc1cccc(B(O)O)n1 169969216 PVQCQDAYTNNHPO-UHFFFAOYSA-N 137.935 -1.656 50 50 AAGA in-vitro O=C(O)Cc1cccc(B(O)O)c1 169746578 UQOJWKCPHDCNQS-UHFFFAOYSA-N 179.968 -1.007 50 50 AAGA in-vitro OB(O)c1ccc(B(O)O)cc1 169746837 BODYVHJTUHHINQ-UHFFFAOYSA-N 165.750 -2.954 50 50 AAGA in-vitro NCc1cc(F)cc(B(O)O)c1 238659903 DRYSGQRQCHEEQG-UHFFFAOYSA-N 168.964 -1.036 50 50 AAGA OB(O)c1cnn(CC2OCCO2)c1 169889723 YUXDTEGCUQBDIX-UHFFFAOYSA-N 197.987 -2.064 50 50 AAGA in-vitro NNC(=O)NN 64634060 XEVRDFDBXJMZFG-UHFFFAOYSA-N 90.086 -1.967 50 50 AAGA in-vitro CSc1ncc(B(O)O)cn1 169794555 SLNVTXVTMQIKCE-UHFFFAOYSA-N 170.002 -1.122 50 50 AAGA in-vitro NNC(=O)[C@@H](O)[C@H](O)C(=O)NN 1688743 MDJZGXRFYKPSIM-LWMBPPNESA-N 178.148 -4.312 50 50 AAGA in-vitro CNC(=O)c1cccc(B(O)O)c1F 169747368 YAILSJPZRGIKHD-UHFFFAOYSA-N 196.974 -1.135 50 50 AAGA CC(=O)NN 4658577 OFLXLNCGODUUOT-UHFFFAOYSA-N 74.083 -1.004 50 50 AAGA world Nc1cc(N)cc(B(O)O)c1 169977128 VUQKYHBFROJAFA-UHFFFAOYSA-N 151.962 -1.469 50 50 AAGA in-vitro NNC(=O)CCCCC(=O)NN 1666741 IBVAQQYNSHJXBV-UHFFFAOYSA-N 174.204 -1.473 50 50 AAGA in-vitro NC(=O)c1ccc(B(O)O)cc1 169743583 GNRHNKBJNUVWFZ-UHFFFAOYSA-N 164.957 -1.535 50 50 AAGA in-vitro COC(=O)c1ncc(B(O)O)cn1 169747367 QJBIYMZDLMVGCM-UHFFFAOYSA-N 181.944 -2.057 50 50 AAGA OCCOc1ccc(B(O)O)cc1 196138341 DYXUTUGXJBKZLD-UHFFFAOYSA-N 181.984 -1.263 50 50 AAGA O=CN[C@@H]1CC(=O)OC1=O 101174470 DFTMVZIUYVECNW-GSVOUGTGSA-N 143.098 -1.426 50 50 AAGA OB(O)c1cccn2nnnc12 170000825 HZVPZTOQVJMPMI-UHFFFAOYSA-N 163.933 -2.196 50 50 AAGA CN(C)N(C)C(=O)CN 114439578 TZKDVIVHXVCLFX-UHFFFAOYSA-N 131.179 -1.120 50 50 AAGA NNC(=O)c1nc[nH]n1 2510911 BKTBECSWYCHYID-UHFFFAOYSA-N 127.107 -1.592 50 50 AAGA in-vitro NCCn1cc(B(O)O)cn1 215773889 HVUKTKFOMIASCJ-UHFFFAOYSA-N 154.966 -2.478 50 50 AAGA COc1ccc(B(O)O)cn1 169745283 DHADXDMPEUWEAS-UHFFFAOYSA-N 152.946 -1.230 50 50 AAGA in-vitro O=C(O)c1cncc(B(O)O)c1 169745704 XKDATYTUCBKUQZ-UHFFFAOYSA-N 166.929 -1.540 50 50 AAGA in-vitro CN(CC(=O)NN)S(C)(=O)=O 22538600 URDYGSGSUZGQOO-UHFFFAOYSA-N 181.217 -2.132 50 50 AAGA in-vitro NCc1ccc(B(O)O)cn1 199200765 IGVKNSMGGGIGEI-UHFFFAOYSA-N 151.962 -1.780 50 50 AAGA NNC=O 60062903 XZBIXDPGRMLSTC-UHFFFAOYSA-N 60.056 -1.394 50 50 AAGA in-vitro Cc1n[nH]c(C)c1B(O)O 169746516 YABZNRCHCVTPDV-UHFFFAOYSA-N 139.951 -1.294 50 50 AAGA OB(O)c1cnn([C@H]2C[C@@H]2F)c1 238658013 HJLDBCZEHSBMFD-WDSKDSINSA-N 169.952 -1.154 50 50 AAGA COc1ccc(B(O)O)nc1 169746244 QXWTVLPBRHGDBI-UHFFFAOYSA-N 152.946 -1.230 50 50 AAGA in-vitro CS(=O)(=O)/C(C#N)=C/NCCO 828759862 WLQKQECVUKDDEQ-AATRIKPKSA-N 190.224 -1.022 50 50 AAGA O=C1OC(=O)[C@@H]2O[C@H]12 86035252 ILABOOGTVTXVFN-XIXRPRMCSA-N 114.056 -1.163 50 50 AAGA Cc1[nH]ncc1B(O)O 169747164 ZYXMOCKFGABUGK-UHFFFAOYSA-N 125.924 -1.602 50 50 AAGA COc1nccc(B(O)O)c1F 199178975 GEAQIISIRPULKJ-UHFFFAOYSA-N 170.936 -1.091 50 50 AAGA CNC(=O)c1ccc(B(O)O)cn1 169989568 MWDGTPAHKOWCSY-UHFFFAOYSA-N 179.972 -1.879 50 50 AAGA in-vitro CC(=O)N(N)[C@H]1CCS(=O)(=O)C1 757126421 DZWMUMHMHDWDRK-LURJTMIESA-N 192.240 -1.104 50 50 AAGA NNC(=O)CC(=O)NN 1060535 PSIKPHJLTVSQFO-UHFFFAOYSA-N 132.123 -2.644 50 50 AAGA in-vitro CN1CCN(C)[C@@H](C(=O)NN)C1 22925106 JJMSAGIZUUNTQG-ZCFIWIBFSA-N 172.232 -1.778 50 50 AAGA Cn1ncc2ncc(B(O)O)cc21 238548686 GYAPIZVBNHKKBR-UHFFFAOYSA-N 176.972 -1.352 50 50 AAGA OB(O)c1ncccc1F 169747397 LTAUVGYDXJTVQB-UHFFFAOYSA-N 140.910 -1.100 50 50 AAGA in-vitro CC(=O)NNC(=O)/C=C/C(=O)O 70451368 PIXVUXJXPDOTRO-NSCUHMNNSA-N 172.140 -1.206 50 50 AAGA N#Cc1occc1B(O)O 950757154 BRPUUCAGKWCQFK-UHFFFAOYSA-N 136.903 -1.169 50 50 AAGA NNC(=O)CCC(=O)NN 1620966 HCOMFAYPHBFMKU-UHFFFAOYSA-N 146.150 -2.254 50 50 AAGA in-vitro Cc1cc(N)c(B(O)O)cn1 169969112 MCVSNIWPAPLUJG-UHFFFAOYSA-N 151.962 -1.348 50 50 AAGA NNC(=O)CCCO 1666962 WOXQFPPKZBOSTN-UHFFFAOYSA-N 118.136 -1.251 50 50 AAGA CCC(C(=O)NN)C(=O)NN 2173322 HNSKYWPKSJEQTA-UHFFFAOYSA-N 160.177 -2.008 50 50 AAGA Cc1cc(B(O)O)c(N)cn1 169969401 FWXXBIKSSQIKLV-UHFFFAOYSA-N 151.962 -1.348 50 50 AAGA Cc1cnc(O)cc1B(O)O 238534661 XAIDLXYLCUQHSW-UHFFFAOYSA-N 152.946 -1.225 50 50 AAGA Cc1cc(B(O)O)cnc1N 198639956 LVIPAYBVNBMLBM-UHFFFAOYSA-N 151.962 -1.348 50 50 AAGA COc1cc(B(O)O)c(OC)cn1 169810243 USYZNFPWBSJVMF-UHFFFAOYSA-N 182.972 -1.221 50 50 AAGA in-vitro CNC(=O)c1ccc(F)cc1B(O)O 169746531 POAMPDABXAYDGV-UHFFFAOYSA-N 196.974 -1.135 50 50 AAGA OB(O)c1ccnn1[C@@H]1C[C@@H]1F 238631018 YXRZYACKCCULKQ-CRCLSJGQSA-N 169.952 -1.154 50 50 AAGA NNC(=O)[C@H]1CCCNC1 5848481 ZKSMSCZAWFJIIQ-YFKPBYRVSA-N 143.190 -1.024 50 50 AAGA OB(O)c1cnc(F)cn1 198083011 MWDZMADJDFRVFX-UHFFFAOYSA-N 141.898 -1.705 50 50 AAGA Nc1cc(B(O)O)cc([N+](=O)[O-])c1 169745461 KLVJZQJSYAKUKK-UHFFFAOYSA-N 181.944 -1.143 50 50 AAGA in-vitro Cc1ncncc1B(O)O 169810202 JEZGDIQZAMOHQF-UHFFFAOYSA-N 137.935 -1.535 50 50 AAGA O=CCC(=O)c1ccc(B(O)O)cn1 169969034 DMYNTPHGXOWLGX-UHFFFAOYSA-N 192.967 -1.467 50 50 AAGA O[B-](O)(O)c1ccc(Cl)cn1 199593177 WQNOGXXWNZRUFJ-UHFFFAOYSA-N 174.372 -1.142 50 50 AAGA in-vitro CN(C)c1ncc(B(O)O)cn1 169747353 JHGMROYFIMQNCI-UHFFFAOYSA-N 166.977 -1.778 50 50 AAGA in-vitro NNC(=O)[C@@H]1C[C@@H]1CCO 601013391 RAOLQUXITHDMJW-CRCLSJGQSA-N 144.174 -1.005 50 50 AAGA O=C(CCl)NC[C@@H](O)CO 39428565 AYFSYGFEOPUIFD-SCSAIBSYSA-N 167.592 -1.305 50 50 AAGA in-vitro COc1ccc(B(O)O)[n+]([O-])c1 170001342 LYINXRDTBMYGJB-UHFFFAOYSA-N 168.945 -1.992 50 50 AAGA OB(O)c1ccnn1C1CC1 216541006 GLCJLPWLKMBILL-UHFFFAOYSA-N 151.962 -1.102 50 50 AAGA in-vitro NNC(=O)[C@H]1C[C@H]1CCO 601013393 RAOLQUXITHDMJW-UHNVWZDZSA-N 144.174 -1.005 50 50 AAGA Cn1cc(B(O)O)nn1 206057121 MCSONEOVKCIUAR-UHFFFAOYSA-N 126.912 -2.505 50 50 AAGA OB(O)c1ccc(O)nc1F 216655478 FRPNKBHJKOFFRA-UHFFFAOYSA-N 156.909 -1.394 50 50 AAGA O[B-](O)(O)c1ccccc1 170059005 HJLWRZVFPSINGF-UHFFFAOYSA-N 138.939 -1.191 50 50 AAGA in-vitro COc1cc(B(O)O)cnc1F 169995032 LOTUGWODSACCQG-UHFFFAOYSA-N 170.936 -1.091 50 50 AAGA N=C(N)NNC=O 4984222 MJKIDIZJBHRWKF-UHFFFAOYSA-N 102.097 -1.870 50 50 AAGA OB(O)c1ccccn1 169743878 UMLDUMMLRZFROX-UHFFFAOYSA-N 122.920 -1.239 50 50 AAGA in-vitro OCc1ccc(B(O)O)cc1 169743316 PZRPBPMLSSNFOM-UHFFFAOYSA-N 151.958 -1.141 50 50 AAGA in-vitro OB(O)c1cccc(F)n1 169747392 KUKRPJYXNBIBIT-UHFFFAOYSA-N 140.910 -1.100 50 50 AAGA in-vitro OB(O)c1ccc(O)nc1 169745261 YUOLAYZNDYRBEZ-UHFFFAOYSA-N 138.919 -1.533 50 50 AAGA in-vitro CCn1nccc1B(O)O 169950043 ZMKALWZRSCXBEY-UHFFFAOYSA-N 139.951 -1.417 50 50 AAGA CCn1nnc2cc(B(O)O)cnc21 170000974 QGMDDTIEHNCSCM-UHFFFAOYSA-N 191.987 -1.474 50 50 AAGA OB(O)c1cnn(C2COC2)c1 238657853 DLMPXRKLZGBYIT-UHFFFAOYSA-N 167.961 -1.866 50 50 AAGA OB(O)c1cn[nH]c1 169743769 KEZNMOUMHOZFRA-UHFFFAOYSA-N 111.897 -1.911 50 50 AAGA in-vitro NNC(=O)c1cccc(C(=O)NN)c1 410263 UTTHLMXOSUFZCQ-UHFFFAOYSA-N 194.194 -1.106 50 50 AAGA in-vitro OCCc1ccc(B(O)O)cc1 169933771 KQXBZMDDTQEGMT-UHFFFAOYSA-N 165.985 -1.099 50 50 AAGA in-vitro COC(=O)c1ccc(B(O)O)cc1N 200816501 BNKCFAZOGCKQBQ-UHFFFAOYSA-N 194.983 -1.265 50 50 AAGA C[C@H](CN1CCOCC1)C(=O)NN 19804939 MNFUQKDADQKWNS-SSDOTTSWSA-N 187.243 -1.055 50 50 AAGA in-vitro CCn1cc(B(O)O)cn1 169746508 IIBSDEGSGLVNOY-UHFFFAOYSA-N 139.951 -1.417 50 50 AAGA in-vitro Cc1c(B(O)O)ccc2nnnn12 170000914 REJTUOUOBFPJIB-UHFFFAOYSA-N 177.960 -1.887 50 50 AAGA COc1cccc(B(O)O)n1 169858465 GQWZKBTZAFEQJZ-UHFFFAOYSA-N 152.946 -1.230 50 50 AAGA in-vitro COc1ccc(B(O)O)cc1N 169746334 QMYCMNKKHXJWLC-UHFFFAOYSA-N 166.973 -1.043 50 50 AAGA in-vitro CC(=O)N[C@@H]1CC(=O)OC1=O 100062360 JMQITILRHSGUCB-SCSAIBSYSA-N 157.125 -1.035 50 50 AAGA CNC(=O)c1cc(N)cc(B(O)O)c1 169977992 IPSFYEWECBGHNM-UHFFFAOYSA-N 193.999 -1.692 50 50 AAGA COC(=O)c1cncc(B(O)O)c1 169745502 PGTWAVVFCNTGCS-UHFFFAOYSA-N 180.956 -1.452 50 50 AAGA NC(=O)c1ccccc1B(O)O 169745455 LBWJTKOVBMVJJX-UHFFFAOYSA-N 164.957 -1.535 50 50 AAGA in-vitro Cc1nc(C#N)ccc1B(O)O 238485323 LVULONDIXVUBGI-UHFFFAOYSA-N 161.957 -1.059 50 50 AAGA OB(O)c1cnc(O)nc1 169810339 CUMUXKDXPIIDJE-UHFFFAOYSA-N 139.907 -2.138 50 50 AAGA in-vitro C#CC[C@H](N)C(=O)NN 128813653 IJWXNSZWZJXNTI-BYPYZUCNSA-N 127.147 -1.673 50 50 AAGA CNC(=O)c1ccc(B(O)O)cc1 169743674 UWKSYZHFTGONHY-UHFFFAOYSA-N 178.984 -1.274 50 50 AAGA in-vitro OB(O)c1ccncn1 169810345 YQEFFTJDRKXKAP-UHFFFAOYSA-N 123.908 -1.844 50 50 AAGA OB(O)c1ccnc2[nH]ncc12 169747693 GCRCZDNUZYTHEI-UHFFFAOYSA-N 162.945 -1.362 50 50 AAGA O=COc1cccc(B(O)O)c1 169916865 CGKZLXUMUJKVPS-UHFFFAOYSA-N 165.941 -1.098 50 50 AAGA OCCn1cc(B(O)O)cn1 170016994 MBKIXFIUNGSYBW-UHFFFAOYSA-N 155.950 -2.445 50 50 AAGA OCc1ccsc1B(O)O 169992407 HUUVNOIORZPHNG-UHFFFAOYSA-N 157.987 -1.080 50 50 AAGA in-vitro OCc1cc(F)ccc1B(O)O 169746522 WDCNOFNVHZOFOW-UHFFFAOYSA-N 169.948 -1.002 50 50 AAGA O=C(O)CC[Si](O)(O)O 195754878 GDCRYMZNGGCWEH-UHFFFAOYSA-N 152.178 -1.623 50 50 AAGA in-vitro CC(C)(O)c1ccnc(B(O)O)c1 169969147 LSXVCYFWLXDKSK-UHFFFAOYSA-N 181.000 -1.011 50 50 AAGA Cc1nc(O)ccc1B(O)O 169978266 CEHXISHPCIUQRG-UHFFFAOYSA-N 152.946 -1.225 50 50 AAGA COc1ccc(N)cc1B(O)O 204464750 HYRARRKVKUQXDS-UHFFFAOYSA-N 166.973 -1.043 50 50 AAGA OCCc1cccc(B(O)O)c1 169745432 GCSYFWQBJAJDGY-UHFFFAOYSA-N 165.985 -1.099 50 50 AAGA in-vitro NCc1ccc([N+](=O)[O-])cc1B(O)O 169904815 MJBZXZUOCPVLRP-UHFFFAOYSA-N 195.971 -1.267 50 50 AAGA OB(O)c1ccc(-c2nn[nH]n2)cc1 169743646 DXUPJOQUAAVAGV-UHFFFAOYSA-N 189.971 -1.454 50 50 AAGA in-vitro OB(O)c1cnsc1 170026260 DMWRYHURUDXLLO-UHFFFAOYSA-N 128.949 -1.177 50 50 AAGA COc1ncc(B(O)O)cn1 169743779 YPWAJLGHACDYQS-UHFFFAOYSA-N 153.934 -1.835 50 50 AAGA in-vitro Cc1cc(B(O)O)cnc1O 169810142 OHSSEGIGVJHAAG-UHFFFAOYSA-N 152.946 -1.225 50 50 AAGA in-vitro C[C@H](O)CC(=O)NN 1459143 NQIAZZNHEZXHQK-VKHMYHEASA-N 118.136 -1.253 50 50 AAGA in-vitro NNC(=O)c1ccc(NN)nc1 3290176 ODMSFJDLANJZHJ-UHFFFAOYSA-N 167.172 -1.029 50 50 AAGA COc1c(B(O)O)ccnc1F 169995030 XJHXSDGMVPHYJZ-UHFFFAOYSA-N 170.936 -1.091 50 50 AAGA in-vitro NCc1ccc(F)cc1B(O)O 169745106 BZJLAAIEOZMRNR-UHFFFAOYSA-N 168.964 -1.036 50 50 AAGA COc1cnccc1B(O)O 169746806 CJMUIIBZOBKEGZ-UHFFFAOYSA-N 152.946 -1.230 50 50 AAGA in-vitro NNC(=O)Cn1nnnc1N 12362031 UMNZFAMPSUQUMO-UHFFFAOYSA-N 157.137 -2.755 50 50 AAGA in-vitro O=C1Cc2cc(B(O)O)cnc2N1 169997038 AUXRTOOHRROMLP-UHFFFAOYSA-N 177.956 -1.744 50 50 AAGA in-vitro OB(O)c1cnc(N2CCC2)nc1 169747351 NQBHKXVNPWRYKQ-UHFFFAOYSA-N 178.988 -1.634 50 50 AAGA C#CC[C@@H](N)C(=O)NN 128813852 IJWXNSZWZJXNTI-SCSAIBSYSA-N 127.147 -1.673 50 50 AAGA NNC(=O)Cn1ccnc1 569936 CNCNYKXWAPNJEP-UHFFFAOYSA-N 140.146 -1.127 50 50 AAGA CN(C)CC(=O)NN 1846556 DALNXMAZDJRTPB-UHFFFAOYSA-N 117.152 -1.462 50 50 AAGA in-vitro Nc1ccncc1B(O)O 169917171 AQTFSVZONUPBFN-UHFFFAOYSA-N 137.935 -1.656 50 50 AAGA in-vitro COC(=O)c1ccc(B(O)O)o1 169984207 PGQQERRFTSQHHN-UHFFFAOYSA-N 169.929 -1.254 50 50 AAGA in-vitro NCCN[C@H]1NCCN[C@H]1Cl 98213256 DUWQDWXCJWUZBQ-RITPCOANSA-N 178.667 -1.382 50 50 AAGA OCc1cncc(B(O)O)c1 169748099 BZFSPSWVQWMKQM-UHFFFAOYSA-N 152.946 -1.746 50 50 AAGA in-vitro CCOc1cncc(N)c1B(O)O 169969385 KGUJMQCOCWYHRB-UHFFFAOYSA-N 181.988 -1.258 50 50 AAGA CC(C)(O)c1ccc(B(O)O)cn1 169982763 HQNCOBIVRYULKH-UHFFFAOYSA-N 181.000 -1.011 50 50 AAGA NNC(=O)[C@H]1CCCNC1=O 66880 NYCBGDUPPBUSPC-BYPYZUCNSA-N 157.173 -1.498 50 50 AAGA O=c1cc(B(O)O)c(F)c[nH]1 231391821 CPPMCTLAQCKKEY-UHFFFAOYSA-N 156.909 -1.806 50 50 AAGA N#C/C(C(=O)O)=C(/N)CC(N)=O 40451269 NDFKZNWOJRIMHX-ARJAWSKDSA-N 169.140 -1.317 50 50 AAGA N#Cc1ccc(B(O)O)cn1 169746161 JRWBBVDYZMMZOH-UHFFFAOYSA-N 147.930 -1.367 50 50 AAGA in-vitro COCCOc1ccc(B(O)O)cn1 209811718 HNWXBYSUNQGIBM-UHFFFAOYSA-N 196.999 -1.213 50 50 AAGA O=Cc1cc2c(cc1B(O)O)OCO2 169745474 AKEPUIJBVDGLMX-UHFFFAOYSA-N 193.951 -1.092 50 50 AAGA in-vitro COC(=O)/C=C/B(O)O 195831619 XAOJXYDZRSWEKF-NSCUHMNNSA-N 129.908 -1.272 50 50 AAGA OCc1ccc(F)c(B(O)O)c1 169744961 CMJGYVJNQJJJOZ-UHFFFAOYSA-N 169.948 -1.002 50 50 AAGA NNC(=O)CCCN1C(=O)C=CC1=O 44563778 BMFQKRITGGSIAB-UHFFFAOYSA-N 197.194 -1.319 50 50 AAGA in-vitro Nc1cncc(B(O)O)c1 169747425 RKZHYRRFTYDWTH-UHFFFAOYSA-N 137.935 -1.656 50 50 AAGA in-vitro NC(=O)c1cccc(B(O)O)c1 169743582 WDGWHKRJEBENCE-UHFFFAOYSA-N 164.957 -1.535 50 50 AAGA in-vitro NC(=O)c1ccc(B(O)O)cc1F 169744403 LKXXEWDYAWOZRW-UHFFFAOYSA-N 182.947 -1.396 50 50 AAGA in-vitro CNc1ncc(B(O)O)cn1 169746195 KZFJQCSGYDFCRC-UHFFFAOYSA-N 152.950 -1.802 50 50 AAGA in-vitro OCc1ccc(B(O)O)cc1F 169745917 ZAGFMKDDCAZZOI-UHFFFAOYSA-N 169.948 -1.002 50 50 AAGA O=Cc1cc(B(O)O)co1 169747420 RIBSTTPRQPAXRS-UHFFFAOYSA-N 139.903 -1.228 50 50 AAGA in-vitro OB(O)c1ccc2ncnn2c1 203563035 RGVGNPCIAUFRFE-UHFFFAOYSA-N 162.945 -1.591 50 50 AAGA in-vitro Nc1cc(B(O)O)cc(C(=O)O)c1 169745088 VVQAAMZMJNXCOP-UHFFFAOYSA-N 180.956 -1.353 50 50 AAGA in-vitro CN1CCN(CC(=O)NN)CC1 19802145 FNXGWGAOSHYTSX-UHFFFAOYSA-N 172.232 -1.776 50 50 AAGA in-vitro O=C(CCl)NC[C@H](O)CO 34518990 AYFSYGFEOPUIFD-BYPYZUCNSA-N 167.592 -1.305 50 50 AAGA in-vitro OB(O)c1cnoc1 169747552 HANPIZQMFCWPKY-UHFFFAOYSA-N 112.881 -1.646 50 50 AAGA in-vitro COc1ccc(B(O)O)c(F)n1 169933916 WSWYXLGQQAESDV-UHFFFAOYSA-N 170.936 -1.091 50 50 AAGA COC(=O)c1ccc(B(O)O)cc1O 204772869 XUCUIVZSWVANMG-UHFFFAOYSA-N 195.967 -1.141 50 50 AAGA COC(=O)c1ccc(B(O)O)cn1 169748056 OJRWQJNSMWIFMD-UHFFFAOYSA-N 180.956 -1.452 50 50 AAGA NCCSS(=O)(=O)CCN 1607168 WCKKVBDZUVPNNY-UHFFFAOYSA-N 184.286 -1.033 50 50 AAGA in-vitro C[C@@H](C(=O)NN)N1CCOCC1 15423326 QENGROZZUNALCE-LURJTMIESA-N 173.216 -1.303 50 50 AAGA in-vitro CCNCCC(=O)NN 34925150 GTTKTJSYFBDACP-UHFFFAOYSA-N 131.179 -1.024 50 50 AAGA in-vitro O=CN[C@H]1CC(=O)OC1=O 100432526 DFTMVZIUYVECNW-VKHMYHEASA-N 143.098 -1.426 50 50 AAGA in-vitro NNC(=O)Cn1cnnn1 34582420 YDORFIZIPBBRKA-UHFFFAOYSA-N 142.122 -2.337 50 50 AAGA in-vitro Cc1n[nH]c2ncc(B(O)O)cc12 238472777 JFLWAVBHLWESHA-UHFFFAOYSA-N 176.972 -1.054 50 50 AAGA OB(O)c1ccc(C2OCCO2)nc1 169746484 CHBZOUJAMDSHIH-UHFFFAOYSA-N 194.983 -1.193 50 50 AAGA O=C1NCc2ccc(B(O)O)cc21 199808572 WXPUOOLWEMWSIK-UHFFFAOYSA-N 176.968 -1.390 50 50 AAGA OB(O)c1ccnn1C1COC1 238630971 SFQWDPZKXUFDQO-UHFFFAOYSA-N 167.961 -1.866 50 50 AAGA COC(=O)C(=O)NN 31775914 FJIXKJZGSRJXOZ-UHFFFAOYSA-N 118.092 -1.851 50 50 AAGA in-vitro NNC(=O)C(C(=O)NN)C1CC1 263623106 DRYXTPXJRDTJNS-UHFFFAOYSA-N 172.188 -2.008 50 50 AAGA OC[C@H]1O[C@](O)(CCl)[C@@H](O)[C@@H]1O 95495936 WFVLTTZSPOCKHE-ARQDHWQXSA-N 198.602 -1.973 50 50 AAGA OB(O)c1ncc[nH]1 169745356 JKCHHDHEHOKKQP-UHFFFAOYSA-N 111.897 -1.911 50 50 AAGA in-vitro NNC(=O)c1ccc(B(O)O)cc1 169745032 TZOYLNOZUCPDCL-UHFFFAOYSA-N 179.972 -2.030 50 50 AAGA in-vitro NNC(=O)CCCCCC(=O)NN 1725834 OXAGUPFRAIIDLT-UHFFFAOYSA-N 188.231 -1.083 50 50 AAGA in-vitro NC(=NO)c1ccc(B(O)O)s1 958528257 YTGQGETXNQDSPH-UHFFFAOYSA-N 186.001 -1.478 50 50 AAGA OB(O)c1cc[nH]n1 169743639 NEUWPDLMDVINSN-UHFFFAOYSA-N 111.897 -1.911 50 50 AAGA in-vitro NCCN[C@@H]1NCCN[C@H]1Cl 98213254 DUWQDWXCJWUZBQ-PHDIDXHHSA-N 178.667 -1.382 50 50 AAGA OB(O)c1ccoc1 169743258 CYEFKCRAAGLNHW-UHFFFAOYSA-N 111.893 -1.041 50 50 AAGA in-vitro CCN(N)C(=O)CC(=O)NN 82046933 JLHPMNIJGJDCNV-UHFFFAOYSA-N 160.177 -1.911 50 50 AAGA O=C(O)c1ncc(B(O)O)cn1 238633152 LVFZDVKAXITDBK-UHFFFAOYSA-N 167.917 -2.145 50 50 AAGA OB(O)[C@H]1CCCN1 195762789 VEBQYHFHXCAREJ-SCSAIBSYSA-N 114.941 -1.250 50 50 AAGA O=C(O)CCB(O)O 196116912 DDIBQZKBCUCPDW-UHFFFAOYSA-N 117.897 -1.066 50 50 AAGA in-vitro COc1ccncc1B(O)O 169743333 YUTPAZKVEOJQCY-UHFFFAOYSA-N 152.946 -1.230 50 50 AAGA in-vitro OCc1ccc(B(O)O)cn1 169743967 MSUQKXAJTUAESD-UHFFFAOYSA-N 152.946 -1.746 50 50 AAGA in-vitro Nc1cc(F)c(B(O)O)cn1 238679016 QOQNLEGRQYIOIE-UHFFFAOYSA-N 155.925 -1.517 50 50 AAGA COC(=O)c1ccc(B(O)O)[nH]1 169746762 OERJCWGVVLKNIL-UHFFFAOYSA-N 168.945 -1.519 50 50 AAGA in-vitro COC(=O)[C@H](O)CNC(=O)CCl 227260720 KXDWXXOJYCTGEN-SCSAIBSYSA-N 195.602 -1.125 50 50 AAGA Cc1cn(C)nc1B(O)O 575598040 AOAQHNFDDABREB-UHFFFAOYSA-N 139.951 -1.592 50 50 AAGA N#Cc1cc(N)cc(B(O)O)c1 169745314 QMVJJNXUBHSBIS-UHFFFAOYSA-N 161.957 -1.180 50 50 AAGA in-vitro N#Cc1c[nH]c(=O)c(B(O)O)c1 170002743 XLTWXXALSLWYIW-UHFFFAOYSA-N 163.929 -2.074 50 50 AAGA NNC(=O)C1(O)CC1 143005975 BNYLUVXSPAIYMI-UHFFFAOYSA-N 116.120 -1.499 50 50 AAGA Cc1ncnc(C)c1B(O)O 196155031 OGHQURIMSDKAGH-UHFFFAOYSA-N 151.962 -1.227 50 50 AAGA O=Cc1coc(B(O)O)c1 169746815 WHHDYDVWDKATTB-UHFFFAOYSA-N 139.903 -1.228 50 50 AAGA in-vitro CN(C)CCn1cc(B(O)O)cn1 169982118 UCQQESQCZFLTNP-UHFFFAOYSA-N 183.020 -1.876 50 50 AAGA Cc1cc(B(O)O)c2nncn2c1 170000946 WZWHRKQDTWMORI-UHFFFAOYSA-N 176.972 -1.282 50 50 AAGA OCc1cc(B(O)O)cs1 170023684 KSCBULRYCWLXQG-UHFFFAOYSA-N 157.987 -1.080 50 50 AAGA COC(=O)c1cc(B(O)O)cc(C)n1 206086171 XSFSORCGLDELRQ-UHFFFAOYSA-N 194.983 -1.144 50 50 AAGA NNC(=O)c1[nH]nc2c1CNCC2 66323472 FXQKLHCEFROJIR-UHFFFAOYSA-N 181.199 -1.341 50 50 AAGA NNC(=O)CCCC(=O)NN 2165069 LGYJSPMYALQHBL-UHFFFAOYSA-N 160.177 -1.864 50 50 AAGA in-vitro CCOC(=O)CC(=O)NN 1674130 HCPOCMMGKBZWSJ-UHFFFAOYSA-N 146.146 -1.071 50 50 AAGA NNC(=O)[C@@H]1C[C@H]1CCO 601013392 RAOLQUXITHDMJW-RFZPGFLSSA-N 144.174 -1.005 50 50 AAGA OB(O)c1cncnc1 169743658 HZFPPBMKGYINDF-UHFFFAOYSA-N 123.908 -1.844 50 50 AAGA NNC(=O)C1CCS(=O)(=O)CC1 213624210 YNFXGWLWDFDZOV-UHFFFAOYSA-N 192.240 -1.199 50 50 AAGA NCCCB(O)O 196697933 SGTIWMVFUHMOMB-UHFFFAOYSA-N 102.930 -1.192 50 50 AAGA CNCC(=O)NN 36720869 LYGILYHNZNBRQP-UHFFFAOYSA-N 103.125 -1.804 50 50 AAGA O=[N+]([O-])c1cc(B(O)O)ccc1O 169746876 GEQDFOXXEZKEPZ-UHFFFAOYSA-N 182.928 -1.020 50 50 AAGA Nc1ccc(B(O)O)cc1[N+](=O)[O-] 169743618 IRTXQNNJQZNKRP-UHFFFAOYSA-N 181.944 -1.143 50 50 AAGA in-vitro N#Cc1ccncc1B(O)O 169856364 BHHPDDMECQZQNL-UHFFFAOYSA-N 147.930 -1.367 50 50 AAGA in-vitro Nc1cnccc1B(O)O 198023762 VSJVMVCWCYSIPI-UHFFFAOYSA-N 137.935 -1.656 50 50 AAGA OB(O)c1ccc(B(O)O)s1 169747242 SKFDVFMUXZWWOW-UHFFFAOYSA-N 171.779 -2.892 50 50 AAGA in-vitro OB(O)[C@@H]1CCCN1 195762787 VEBQYHFHXCAREJ-BYPYZUCNSA-N 114.941 -1.250 50 50 AAGA OB(O)c1cnc(O)c(F)c1 169982765 RNRSXDBJJSBHFY-UHFFFAOYSA-N 156.909 -1.394 50 50 AAGA in-vitro OB(O)c1cccc2nonc12 196689094 YLDPFKCZAMVFDF-UHFFFAOYSA-N 163.929 -1.097 50 50 AAGA NC(=O)c1cc(F)ccc1B(O)O 169746763 FAONGALRMVQDSU-UHFFFAOYSA-N 182.947 -1.396 50 50 AAGA CN(C)c1ccc(B(O)O)cn1 169746795 NIDRXNINGRRBFV-UHFFFAOYSA-N 165.989 -1.173 50 50 AAGA in-vitro COCc1noc(C)c1B(O)O 202611828 OFDMWBIEGDCUKQ-UHFFFAOYSA-N 170.961 -1.191 50 50 AAGA OCc1ccc(B(O)O)c(F)c1 169988635 YPJXLOUZOVHAIZ-UHFFFAOYSA-N 169.948 -1.002 50 50 AAGA OB(O)c1cccc(B(O)O)c1F 169978185 AIVHMMKXCCYYTA-UHFFFAOYSA-N 183.740 -2.815 50 50 AAGA Cn1ncc(B(O)O)c1Cl 575470070 BEFUENJCJXJPCA-UHFFFAOYSA-N 160.369 -1.247 50 50 AAGA CC(C)(O)C(=O)NN 2156411 HXRPUTVWJDNSDJ-UHFFFAOYSA-N 118.136 -1.253 50 50 AAGA in-vitro O[Si](O)(O)O 242648948 RMAQACBXLXPBSY-UHFFFAOYSA-N 96.114 -2.609 50 50 AAGA endogenous,fda OB(O)c1cnn2ccncc12 216687217 VYAHQLDXXRNKJY-UHFFFAOYSA-N 162.945 -1.591 50 50 AAGA O=[N+]([O-])c1ccc(B(O)O)cn1 169998811 IPWHYFYZQVHGTQ-UHFFFAOYSA-N 167.917 -1.330 50 50 AAGA in-vitro O[Si](O)(O)c1ccccc1 195764285 FCVNATXRSJMIDT-UHFFFAOYSA-N 156.213 -1.191 50 50 AAGA N#Cc1cc(B(O)O)ccn1 198023400 MSBPWGHYNOCHGC-UHFFFAOYSA-N 147.930 -1.367 50 50 AAGA O=C1CC=C(B(O)O)C=N1 200974763 GNAGVERPROXOCQ-UHFFFAOYSA-N 138.919 -1.074 50 50 AAGA N[C@H](CSCCB(O)O)C(=O)O 195750890 OTJHLDXXJHAZTN-SCSAIBSYSA-N 193.033 -1.396 50 50 AAGA COc1cc(B(O)O)ccn1 169743670 DHQMUJSACXTPEA-UHFFFAOYSA-N 152.946 -1.230 50 50 AAGA N#Cc1ccc(B(O)O)cc1O 170002692 KMXJMBDIDVFGQX-UHFFFAOYSA-N 162.941 -1.056 50 50 AAGA NNC(=O)[C@@H]1CCCNC1 5849358 ZKSMSCZAWFJIIQ-RXMQYKEDSA-N 143.190 -1.024 50 50 AAGA O=C1Nc2cc(B(O)O)ccc2C1=O 1772717638 SSONQPFAHABFCO-UHFFFAOYSA-N 190.951 -1.499 50 50 AAGA C[C@H](C(=O)NN)N1CCOCC1 15423325 QENGROZZUNALCE-ZCFIWIBFSA-N 173.216 -1.303 50 50 AAGA in-vitro OB(O)c1cscn1 169747427 WSTDOIHBEOVTHX-UHFFFAOYSA-N 128.949 -1.177 50 50 AAGA in-vitro CNc1ccc(B(O)O)c(F)n1 169809950 RMOLRKYVAVBWTO-UHFFFAOYSA-N 169.952 -1.058 50 50 AAGA NNC(=O)Cn1cccn1 2537630 NJBHEQPBKPVVCC-UHFFFAOYSA-N 140.146 -1.127 50 50 AAGA in-vitro N#Cc1ccc(B(O)O)nc1 169746122 BUJDSZUNQGJXOS-UHFFFAOYSA-N 147.930 -1.367 50 50 AAGA in-vitro OB(O)c1cnc2[nH]ncc2c1 206065315 JXIUBXRQKVVTPI-UHFFFAOYSA-N 162.945 -1.362 50 50 AAGA in-vitro O=C(O)Cc1ccccc1B(O)O 169933776 ZWCYROWFNLFPED-UHFFFAOYSA-N 179.968 -1.007 50 50 AAGA NNC(=O)c1ccc(C(=O)NN)cc1 405090 ALHNLFMSAXZKRC-UHFFFAOYSA-N 194.194 -1.106 50 50 AAGA in-vitro NNC(=O)CCC(N)=O 1298866 NIVIWZQORMNQQX-UHFFFAOYSA-N 131.135 -1.758 50 50 AAGA in-vitro Cn1ccc(B(O)O)n1 169967524 WUDMJZRGWGQBQH-UHFFFAOYSA-N 125.924 -1.900 50 50 AAGA CONC(=O)c1cccc(B(O)O)c1 169745676 NDJZQOMZZXSXEM-UHFFFAOYSA-N 194.983 -1.342 50 50 AAGA in-vitro CCOc1ncc(B(O)O)cc1N 169969127 XVFQCTDBDVMTIZ-UHFFFAOYSA-N 181.988 -1.258 50 50 AAGA CC(=O)N[C@H]1CC(=O)OC1=O 59796848 JMQITILRHSGUCB-BYPYZUCNSA-N 157.125 -1.035 50 50 AAGA C[Si](O)(O)O 195761432 ZJBHFQKJEBGFNL-UHFFFAOYSA-N 94.142 -1.468 50 50 AAGA in-vitro CN1C[C@@H](C(=O)NN)CC1=O 19092533 UMNUBNWLKPHIMI-BYPYZUCNSA-N 157.173 -1.545 50 50 AAGA in-vitro O=[Si](O)O 242522150 IJKVHSBPTUYDLN-UHFFFAOYSA-N 78.099 -1.614 50 50 AAGA world Nc1ncc(B(O)O)cn1 169743773 CGHYQZASLKERLV-UHFFFAOYSA-N 138.923 -2.261 50 50 AAGA in-vitro CC(=O)Nc1ccc(N)cc1B(O)O 198084106 GZPCXQOFTGPVJZ-UHFFFAOYSA-N 193.999 -1.093 50 50 AAGA in-vitro OCc1ccc(B(O)O)o1 169748019 DGQIZKAAYUGHIR-UHFFFAOYSA-N 141.919 -1.548 50 50 AAGA in-vitro NCc1cccc(B(O)O)c1 169743938 YWZCOYQPEZBEOE-UHFFFAOYSA-N 150.974 -1.175 50 50 AAGA in-vitro NNC(=O)[C@H](N)CO 22000303 YTHVXUGXVASXJZ-UWTATZPHSA-N 119.124 -2.704 50 50 AAGA CCOc1ncc(B(O)O)cn1 169747361 VTPBKJXRYUDPAJ-UHFFFAOYSA-N 167.961 -1.445 50 50 AAGA NNC(N)=O 8035043 DUIOPKIIICUYRZ-UHFFFAOYSA-N 75.071 -1.472 50 50 AAGA in-vivo CN1C[C@H](C(=O)NN)CC1=O 19092536 UMNUBNWLKPHIMI-SCSAIBSYSA-N 157.173 -1.545 50 50 AAGA in-vitro COc1ccc(CO)cc1B(O)O 169748032 VVAGQXBGJZANAF-UHFFFAOYSA-N 181.984 -1.133 50 50 AAGA in-vitro O=Cc1ccoc1B(O)O 169747000 JUZCSXHYOWVCHI-UHFFFAOYSA-N 139.903 -1.228 50 50 AAGA in-vitro N#Cc1cc(O)ccc1B(O)O 216711402 FWQFSZVOFOQNNC-UHFFFAOYSA-N 162.941 -1.056 50 50 AAGA O=C(O)c1ccoc1B(O)O 198084321 ZFZHQLXZHYPTLQ-UHFFFAOYSA-N 155.902 -1.342 50 50 AAGA in-vitro OB(O)c1ccnn1[C@H]1C[C@@H]1F 238631060 YXRZYACKCCULKQ-WHFBIAKZSA-N 169.952 -1.154 50 50 AAGA O=C1NCc2cccc(B(O)O)c21 238650623 ACRZNEWLRUSEEN-UHFFFAOYSA-N 176.968 -1.390 50 50 AAGA CNc1ccc(B(O)O)cn1 169911844 YCFQZBVUTQXHCS-UHFFFAOYSA-N 151.962 -1.197 50 50 AAGA in-vitro COc1cc(OC)c(B(O)O)cn1 198487732 UHGCUDIEQMAMTD-UHFFFAOYSA-N 182.972 -1.221 50 50 AAGA in-vitro COc1ccc(B(O)O)c(OC)n1 169743629 ADGHSWFUZUADDH-UHFFFAOYSA-N 182.972 -1.221 50 50 AAGA in-vitro Cc1nnc2cc(B(O)O)ccn12 170000917 GPQTWAVNDMMBDO-UHFFFAOYSA-N 176.972 -1.282 50 50 AAGA NNC(=O)CCN1C(=O)C=CC1=O 2565885 PATQAHLJQRPGRQ-UHFFFAOYSA-N 183.167 -1.709 50 50 AAGA in-vitro C[n+]1ccc(B(O)O)cc1 169905183 ADANMVQEVICUNR-UHFFFAOYSA-N 137.955 -1.809 50 50 AAGA in-vitro O=c1[nH]c2cc(B(O)O)ccc2o1 201089289 WWGUKCACGZLIHO-UHFFFAOYSA-N 178.940 -1.199 50 50 AAGA in-vitro NNC(=O)C[n+]1ccccc1 4416383 HMHYMVIXYCISRO-UHFFFAOYSA-O 152.177 -1.036 50 50 AAGA in-vitro CC(C)(O)c1ccc(B(O)O)nc1 169969153 MDUJCRYLWPZMTA-UHFFFAOYSA-N 181.000 -1.011 50 50 AAGA N=C(NO)c1ccc(B(O)O)cc1 169746093 LTKQMNXFUOIBQG-UHFFFAOYSA-N 179.972 -1.329 50 50 AAGA in-vitro O=Cc1cncc(B(O)O)c1 169748028 YLLYILYEIRFUKE-UHFFFAOYSA-N 150.930 -1.426 50 50 AAGA in-vitro O=C(O)c1occc1B(O)O 170019519 NBZNVGFKPNVLNS-UHFFFAOYSA-N 155.902 -1.342 50 50 AAGA COc1cnc(F)cc1B(O)O 169995045 MFXOCJQHJRUNJF-UHFFFAOYSA-N 170.936 -1.091 50 50 AAGA in-vitro NC(=O)c1ccc(B(O)O)c(F)c1 169748092 AHUCXBQJEJTERU-UHFFFAOYSA-N 182.947 -1.396 50 50 AAGA C[C@@H](CN1CCOCC1)C(=O)NN 19804936 MNFUQKDADQKWNS-ZETCQYMHSA-N 187.243 -1.055 50 50 AAGA in-vitro OCCNc1ncc(B(O)O)cn1 170002700 NSOJWRUCXXCYMN-UHFFFAOYSA-N 182.976 -2.439 50 50 AAGA CN(N)C(N)=O 4897023 DOORGKNGFZOACY-UHFFFAOYSA-N 89.098 -1.129 50 50 AAGA in-vitro NC(=O)c1cc(F)cc(B(O)O)c1 169745471 FTMWTTRIUYYHDE-UHFFFAOYSA-N 182.947 -1.396 50 50 AAGA in-vitro O=c1[nH]cc(B(O)O)cc1Cl 206070449 LOJWDAMORQDVBQ-UHFFFAOYSA-N 173.364 -1.292 50 50 AAGA OB(O)c1ccnnc1 198563654 NQXJHSSQBZKCLJ-UHFFFAOYSA-N 123.908 -1.844 50 50 AAGA Cc1noc(C(=O)NN)n1 64038072 QBHWZTHKHVEAIB-UHFFFAOYSA-N 142.118 -1.018 50 50 AAGA NCCOc1cc(B(O)O)ccn1 206426722 BCCLZALQWWJVNH-UHFFFAOYSA-N 181.988 -1.901 50 50 AAGA OB(O)c1ccccc1-c1nn[nH]n1 169743644 GVRXWYFECKHTSJ-UHFFFAOYSA-N 189.971 -1.454 50 50 AAGA in-vitro NC(=O)c1cc(N)cc(B(O)O)c1 169977997 SGUFPLUNZOZMTQ-UHFFFAOYSA-N 179.972 -1.953 50 50 AAGA in-vitro O=c1[nH]cccc1B(O)O 169747639 GLZIGOHMFYRHAO-UHFFFAOYSA-N 138.919 -1.945 50 50 AAGA in-vitro COC(=O)c1ccc(B(O)O)c(F)n1 170010444 BRPQOOIZEOTBDB-UHFFFAOYSA-N 198.946 -1.313 50 50 AAGA OCc1c(F)cccc1B(O)O 169994392 FNZUUOCXJIJMBF-UHFFFAOYSA-N 169.948 -1.002 50 50 AAGA O=[Si](O)O[Si](=O)O 255187141 BLWUSAVPLFNOFW-UHFFFAOYSA-N 138.183 -2.182 50 50 AAGA in-vitro NNC(=O)CN1CCOCC1 19797509 YCEXZVLTZDWEFH-UHFFFAOYSA-N 159.189 -1.692 50 50 AAGA in-vitro NC(=O)c1ccc(F)c(B(O)O)c1 169745026 NDVPMVJEURRBQM-UHFFFAOYSA-N 182.947 -1.396 50 50 AAGA OB(O)c1ccc(-n2ccnn2)cc1 206500161 JGDSXNDHLOAJHG-UHFFFAOYSA-N 188.983 -1.053 50 50 AAGA COC(=O)c1ccoc1B(O)O 169904744 HJVVEQXVFDXEDT-UHFFFAOYSA-N 169.929 -1.254 50 50 AAGA in-vitro N#Cc1ccoc1B(O)O 261181238 FGELIKBZOORDRF-UHFFFAOYSA-N 136.903 -1.169 50 50 AAGA O=Cc1ccc(B(O)O)nc1 169933925 GGOXLPCTWDZMCE-UHFFFAOYSA-N 150.930 -1.426 50 50 AAGA in-vitro OB(O)c1ccnn1CC1CC1 169978269 YNOXEYKCHSYWIQ-UHFFFAOYSA-N 165.989 -1.027 50 50 AAGA Nc1ccc(B(O)O)cn1 169747610 NPJBPJIQMCHZLJ-UHFFFAOYSA-N 137.935 -1.656 50 50 AAGA in-vitro N#Cc1cncc(B(O)O)c1 169743452 CYEXXDYQJPRMIQ-UHFFFAOYSA-N 147.930 -1.367 50 50 AAGA in-vitro OB(O)c1ccnn1[C@@H]1C[C@H]1F 238631037 YXRZYACKCCULKQ-RFZPGFLSSA-N 169.952 -1.154 50 50 AAGA OB(O)c1ccco1 169743257 PZJSZBJLOWMDRG-UHFFFAOYSA-N 111.893 -1.041 50 50 AAGA in-vitro Cn1c(C#N)ccc1B(O)O 169794640 CMPMUHFINOXALE-UHFFFAOYSA-N 149.946 -1.423 50 50 AAGA in-vitro N#Cc1cccc(B(O)O)c1O 238625498 WQMMHJNGRCIRLL-UHFFFAOYSA-N 162.941 -1.056 50 50 AAGA NNC(=O)Cn1cnc(N)n1 2537715 ACGVQDFRGRKMGS-UHFFFAOYSA-N 156.149 -2.150 50 50 AAGA in-vitro COc1cncc(B(O)O)c1 169743440 ISDFOFZTZUILPE-UHFFFAOYSA-N 152.946 -1.230 50 50 AAGA in-vitro COc1nccc(F)c1B(O)O 238425617 KYBJCYUFUXUOBG-UHFFFAOYSA-N 170.936 -1.091 50 50 AAGA Cn1cc(B(O)O)cn1 169743637 RYGOBSYXIIUFOR-UHFFFAOYSA-N 125.924 -1.900 50 50 AAGA in-vitro CNC(=O)c1cc(F)cc(B(O)O)c1 169745153 CDJLVNMKXZMCHU-UHFFFAOYSA-N 196.974 -1.135 50 50 AAGA in-vitro OB(O)c1cnccn1 169952221 CUMQALGFPKMFQO-UHFFFAOYSA-N 123.908 -1.844 50 50 AAGA CC(=O)NCc1cncc(B(O)O)c1 169916884 IUJUCLWECOBMFH-UHFFFAOYSA-N 193.999 -1.603 50 50 AAGA CCOC(=O)C(=O)NN 2551278 KGGHFXZJDYAHAE-UHFFFAOYSA-N 132.119 -1.461 50 50 AAGA in-vitro CCOC(=O)c1cncc(B(O)O)c1 169989547 ANWGKOKCTGJGCD-UHFFFAOYSA-N 194.983 -1.062 50 50 AAGA in-vitro Cc1cc(B(O)O)ncc1C#N 170000806 GKJJRLCUVZLSOT-UHFFFAOYSA-N 161.957 -1.059 50 50 AAGA CC(=O)Nc1ccc(B(O)O)cn1 169746335 RCNAHNBBRFXANB-UHFFFAOYSA-N 179.972 -1.280 50 50 AAGA CC(=O)c1cc(B(O)O)cnc1N 206091947 SHCQVAXEPRXRGK-UHFFFAOYSA-N 179.972 -1.454 50 50 AAGA OB(O)c1cccc(B(O)O)c1 169746455 UXPAASVRXBULRG-UHFFFAOYSA-N 165.750 -2.954 50 50 AAGA in-vitro Cn1ccc(B(O)O)cc1=O 169747563 QIFVXSLMFCRLCB-UHFFFAOYSA-N 152.946 -1.935 50 50 AAGA CN(C)c1cc(B(O)O)ccn1 198023771 UEJBHXVBUABNEO-UHFFFAOYSA-N 165.989 -1.173 50 50 AAGA OB(O)c1ccc(OC2COC2)nc1 238645142 DWDOGEFTVTVBMP-UHFFFAOYSA-N 194.983 -1.461 50 50 AAGA NNC(=O)c1cc(O)n[nH]1 4737180 PWSVEASVCVGZOP-UHFFFAOYSA-N 142.118 -1.281 50 50 AAGA COC(=O)c1ccc(B(O)O)c(N)c1 169745754 OLHRJDVIFHDPLZ-UHFFFAOYSA-N 194.983 -1.265 50 50 AAGA Cc1cc(O)ncc1B(O)O 238488867 BSPZBFCSEJAVDM-UHFFFAOYSA-N 152.946 -1.225 50 50 AAGA OCc1cccc(F)c1B(O)O 169746521 CITKAVQBGQMNCG-UHFFFAOYSA-N 169.948 -1.002 50 50 AAGA in-vitro OB1OO1 242547868 KXEXECWUTNVYBA-UHFFFAOYSA-N 59.817 -1.075 50 50 AAGA CN1CCOc2cc(B(O)O)cnc21 169989540 KGNVRLUGZPASRY-UHFFFAOYSA-N 193.999 -1.410 50 50 AAGA OB(O)c1cccnc1F 169743777 YUHZIUAREWNXJT-UHFFFAOYSA-N 140.910 -1.100 50 50 AAGA in-vitro NNC(=O)c1nccnc1N 1028197 NSBRFKAXSNUXQO-UHFFFAOYSA-N 153.145 -1.338 50 50 AAGA NC(=O)c1cc(B(O)O)ccc1F 169745113 RNNYXSWJFLHIRC-UHFFFAOYSA-N 182.947 -1.396 50 50 AAGA in-vitro Nc1ccc(B(O)O)cc1 169744903 MKPDAJWEBQRQCO-UHFFFAOYSA-N 136.947 -1.051 50 50 AAGA in-vitro NC(=O)NC(=O)N[N+](=O)[O-] 4786877 PDMSYILLGCPHSS-UHFFFAOYSA-N 148.078 -1.444 50 50 AAGA NCc1ccc(B(O)O)cc1 169743218 KMWLUGSVWULTHR-UHFFFAOYSA-N 150.974 -1.175 50 50 AAGA in-vitro COC(=N)c1ccc(B(O)O)c(N)c1 169746329 YUCLTUOTTRQAGF-UHFFFAOYSA-N 193.999 -1.080 50 50 AAGA OCCOc1cc(F)cc(B(O)O)c1 261494520 ZRCRBGMXGYBGCI-UHFFFAOYSA-N 199.974 -1.123 50 50 AAGA Cc1nc(C(=O)NN)c(C(=O)NN)[nH]1 670425654 BBLLJFJXQXKFSR-UHFFFAOYSA-N 198.186 -2.075 50 50 AAGA OB(O)c1cccnc1 169743271 ABMYEXAYWZJVOV-UHFFFAOYSA-N 122.920 -1.239 50 50 AAGA in-vitro NNC(=O)c1cccc(=O)[nH]1 45823813 AIEOSYDKXYCEJO-UHFFFAOYSA-N 153.141 -1.022 50 50 AAGA Cc1cc([B-](O)(O)O)ccn1 169810082 MNRPYIACWDNRLO-UHFFFAOYSA-N 153.954 -1.487 50 50 AAGA COC(=O)c1ccnc(B(O)O)c1 198083801 KVKBGULCWQVUTP-UHFFFAOYSA-N 180.956 -1.452 50 50 AAGA OB(O)c1ccc2[nH]nnc2c1 169746046 FXWWSHVAIPUGQM-UHFFFAOYSA-N 162.945 -1.362 50 50 AAGA in-vitro Cc1nc(B(O)O)ccc1C#N 170000755 UKOYYZGRYFAXKX-UHFFFAOYSA-N 161.957 -1.059 50 50 AAGA OB(O)c1cccc(-c2nn[nH]n2)c1 169743645 XMJKBDSKRITXBW-UHFFFAOYSA-N 189.971 -1.454 50 50 AAGA NCCc1cccc(B(O)O)c1 199617004 UBSYWWHWHGUGIG-UHFFFAOYSA-N 165.001 -1.132 50 50 AAGA Cn1cnc(C(=O)NN)c1C(=O)NN 306374121 PCMXKSYCNJTUID-UHFFFAOYSA-N 198.186 -2.373 50 50 AAGA O=C(O)c1ccc(B(O)O)c(F)n1 169934627 OHOZXPHQLBZCJL-UHFFFAOYSA-N 184.919 -1.401 50 50 AAGA in-vitro NNC(=O)c1ccc(F)c(B(O)O)c1 169745084 MAVMVAKNYGFECD-UHFFFAOYSA-N 197.962 -1.891 50 50 AAGA NC(=O)Nc1cccc(B(O)O)c1 170002462 FDZYBPMGFTXHMK-UHFFFAOYSA-N 179.972 -1.143 50 50 AAGA in-vitro NCCc1ccc(B(O)O)cc1 196994369 ZUWSXKQTYHDETD-UHFFFAOYSA-N 165.001 -1.132 50 50 AAGA OB(O)c1cncc(F)c1 169743450 FVEDGBRHTGXPOK-UHFFFAOYSA-N 140.910 -1.100 50 50 AAGA in-vitro O=C1C[C@H](B(O)O)CCN1 208669318 VEUODXFSGWUIKC-SCSAIBSYSA-N 142.951 -1.261 50 50 AAGA CCCn1cc(B(O)O)cn1 169746778 WRPVRKKWSXLHKX-UHFFFAOYSA-N 153.978 -1.027 50 50 AAGA in-vitro O=c1[nH]cc(B(O)O)c(=O)[nH]1 169743817 PVEJOCQTIVCDNO-UHFFFAOYSA-N 155.906 -3.257 50 50 AAGA in-vitro NC(=O)c1cccc(B(O)O)c1F 169995157 RBTYOTCFMGEGAV-UHFFFAOYSA-N 182.947 -1.396 50 50 AAGA CN(C)C(=O)CCB(O)O 169980892 SKVIRYLWMYWFEF-UHFFFAOYSA-N 144.967 -1.063 50 50 AAGA C[C@@H](O)CC(=O)NN 1459144 NQIAZZNHEZXHQK-GSVOUGTGSA-N 118.136 -1.253 50 50 AAGA in-vitro NNC(=O)c1nc[nH]c1C(=O)NN 1470728 MBKVDEBREBZMCM-UHFFFAOYSA-N 184.159 -2.383 50 50 AAGA Cc1ncc(B(O)O)cn1 169809933 BTJLWJOEZRVRNL-UHFFFAOYSA-N 137.935 -1.535 50 50 AAGA in-vitro Cn1cc2cc(B(O)O)cnc2n1 206022742 WNNSBCTYFSWMON-UHFFFAOYSA-N 176.972 -1.352 50 50 AAGA NCc1ccc(F)c(B(O)O)c1 169904008 XZOPDGPYVFMJLU-UHFFFAOYSA-N 168.964 -1.036 50 50 AAGA OB(O)c1cc[nH]c1 169747947 ZITITTQOWAPHDT-UHFFFAOYSA-N 110.909 -1.306 50 50 AAGA Cc1cc(B(O)O)cc(C#N)n1 206086122 RBACPNONJJGPIS-UHFFFAOYSA-N 161.957 -1.059 50 50 AAGA OB(O)c1ccncc1 169743684 QLULGIRFKAWHOJ-UHFFFAOYSA-N 122.920 -1.239 50 50 AAGA in-vitro OCc1cccc(B(O)O)c1F 169748029 JAVRSTADGYIZFV-UHFFFAOYSA-N 169.948 -1.002 50 50 AAGA O=C[C@H](Cl)[C@@H](O)[C@H](O)[C@H](O)CO 2244186 RBEGMPAFDRYYIG-SLPGGIOYSA-N 198.602 -2.132 50 50 AAGA in-vitro Cn1cc(B(O)O)ccc1=O 202096790 QEAXTGJPPXLMPC-UHFFFAOYSA-N 152.946 -1.935 50 50 AAGA O[B-](O)(O)c1ccc(F)cn1 199593272 PDSSLLLBYSPLKB-UHFFFAOYSA-N 157.917 -1.657 50 50 AAGA in-vitro OB(O)c1cnn([C@H]2C[C@H]2F)c1 238658030 HJLDBCZEHSBMFD-RITPCOANSA-N 169.952 -1.154 50 50 AAGA NNC(=O)CO 5500720 LIUCWHQVLKSECA-UHFFFAOYSA-N 90.082 -2.031 50 50 AAGA in-vitro Nc1nccc(B(O)O)c1F 169969349 DGCPDXQDKCPNOP-UHFFFAOYSA-N 155.925 -1.517 50 50 AAGA O[B-](O)(O)c1ccsc1 198030254 AZPCDTYVTGAGQU-UHFFFAOYSA-N 144.968 -1.129 50 50 AAGA COc1ncc(B(O)O)cc1F 169744851 OCWTXKZPAZAQQW-UHFFFAOYSA-N 170.936 -1.091 50 50 AAGA in-vitro N#Cc1ncccc1B(O)O 169745094 CXEXJQAXEPPQHH-UHFFFAOYSA-N 147.930 -1.367 50 50 AAGA in-vitro OB(O)c1c(O)cccc1O 169806836 ACIZIJMWGZWBDP-UHFFFAOYSA-N 153.930 -1.222 50 50 AAGA in-vitro Nc1ncc(B(O)O)cc1F 238673217 ZMESWWDSTPRWQM-UHFFFAOYSA-N 155.925 -1.517 50 50 AAGA Cn1cc(C(=O)NN)c(=O)n(C)c1=O 32005316 OMGNZARIYYEAGI-UHFFFAOYSA-N 198.182 -2.313 50 50 AAGA in-vitro COCCOc1cncc(B(O)O)c1 169935282 JXXBPUDJOSTZFL-UHFFFAOYSA-N 196.999 -1.213 50 50 AAGA in-vitro COc1nccc(B(O)O)c1OC 169748076 OTOWSMDVBDBKAX-UHFFFAOYSA-N 182.972 -1.221 50 50 AAGA OB(O)c1cccnn1 223678018 LRHOJUFCNKAYLN-UHFFFAOYSA-N 123.908 -1.844 50 50 AAGA NNC(=O)CC[C@H](N)C(=O)O 1688368 MOFBPUBBBREDCE-VKHMYHEASA-N 161.161 -1.832 50 50 AAGA O=CNNC=O 4722893 POVXOWVFLAAVBH-UHFFFAOYSA-N 88.066 -1.607 50 50 AAGA O=Cc1cc(C=O)cc(B(O)O)c1 169876968 RIFBPKDFVPXQQH-UHFFFAOYSA-N 177.952 -1.009 50 50 AAGA N#CCC(=O)NN 1482015 HPHBOJANXDKUQD-UHFFFAOYSA-N 99.093 -1.110 50 50 AAGA in-man O=C(O)c1ccc(B(O)O)o1 169846389 QZCYESBSCBYIFJ-UHFFFAOYSA-N 155.902 -1.342 50 50 AAGA O[B-](O)(O)c1ccccn1 169747677 XQHXMCXSYNMSHT-UHFFFAOYSA-N 139.927 -1.796 50 50 AAGA in-vitro NNC(=O)Cn1cc(N)cn1 34928909 XTXVBFYEGOEFQN-UHFFFAOYSA-N 155.161 -1.545 50 50 AAGA in-vitro Nc1cc(B(O)O)ccn1 169747603 AWBACOXFGYMTIX-UHFFFAOYSA-N 137.935 -1.656 50 50 AAGA in-vitro COc1cc(B(O)O)cnc1OC 169994689 WIFHLSYUKVVFMK-UHFFFAOYSA-N 182.972 -1.221 50 50 AAGA Cc1cc(B(O)O)cn2cnnc12 170000955 QLCQUKKNKXWKLG-UHFFFAOYSA-N 176.972 -1.282 50 50 AAGA N#Cc1cnccc1B(O)O 169794690 BIFLCXDWWOPWRD-UHFFFAOYSA-N 147.930 -1.367 50 50 AAGA CC(C)Oc1cnc(B(O)O)cn1 198083622 JEZIABQRHUBKQG-UHFFFAOYSA-N 181.988 -1.056 50 50 AAGA O[B-](O)(O)c1cccnc1 198030241 NWUHNUUJVRMORA-UHFFFAOYSA-N 139.927 -1.796 50 50 AAGA N#Cc1ccc(B(O)O)o1 306937392 LCJDRKYWTRYVQS-UHFFFAOYSA-N 136.903 -1.169 50 50 AAGA OB(O)c1cncc(-n2cccn2)c1 203614088 SZGABNYLCUFJLQ-UHFFFAOYSA-N 188.983 -1.053 50 50 AAGA CCN(C)CC(=O)NN 33414636 ZKLFSLGSDVCFFD-UHFFFAOYSA-N 131.179 -1.072 50 50 AAGA in-vitro NNC(=O)[C@@H](O)[C@@H](O)C(=O)NN 17719614 MDJZGXRFYKPSIM-XIXRPRMCSA-N 178.148 -4.312 50 50 AAGA in-vitro COc1ncc(B(O)O)c(OC)n1 169743630 LKGKUACPLXCVOF-UHFFFAOYSA-N 183.960 -1.826 50 50 AAGA in-vitro OB(O)c1cccc2[nH]nnc12 238626525 CFRYIIBRKRLMDX-UHFFFAOYSA-N 162.945 -1.362 50 50 AAGA COc1ccc(B(O)O)cc1CO 169744732 DOQUCBSZQOPLGT-UHFFFAOYSA-N 181.984 -1.133 50 50 AAGA in-vitro O=C(CCl)N[C@H](CO)C(=O)O 2163696 SGCJRDDJGFXEAB-GSVOUGTGSA-N 181.575 -1.213 50 50 AAGA in-vitro NNC(=O)c1ccc(B(O)O)cc1F 169745117 HKIPNGLGNVCWCT-UHFFFAOYSA-N 197.962 -1.891 50 50 AAGA in-vitro CNC(=O)c1ccc(B(O)O)cc1F 169743942 IVSXSBGNMOZTJR-UHFFFAOYSA-N 196.974 -1.135 50 50 AAGA in-vitro C#Cc1cncc(B(O)O)c1 169993195 YKQLPIXFNRXRDD-UHFFFAOYSA-N 146.942 -1.257 50 50 AAGA in-vitro CN(C)c1cncc(B(O)O)c1 169747781 XONOLKVBZTVRBK-UHFFFAOYSA-N 165.989 -1.173 50 50 AAGA CNC(=O)c1ccc(F)c(B(O)O)c1 169745684 YOQRSSHEHKHAGS-UHFFFAOYSA-N 196.974 -1.135 50 50 AAGA in-vitro O=C1Cc2cc(B(O)O)ccc2N1 169961300 VKAPDBRYEZFWKT-UHFFFAOYSA-N 176.968 -1.139 50 50 AAGA O=c1cc[nH]c(B(O)O)c1 198083789 QEKLLIYVLOPSJM-UHFFFAOYSA-N 138.919 -1.945 50 50 AAGA O=C(CCl)N[C@@H](CO)C(=O)O 1635542 SGCJRDDJGFXEAB-VKHMYHEASA-N 181.575 -1.213 50 50 AAGA in-vitro OCc1ccc(F)cc1B(O)O 169748189 OBSMVIAXTKAJFM-UHFFFAOYSA-N 169.948 -1.002 50 50 AAGA in-vitro COc1ccc(B(O)O)c(CO)c1 169747927 WHODEXNNTMLXJQ-UHFFFAOYSA-N 181.984 -1.133 50 50 AAGA O=C(O)COc1ccc(B(O)O)cc1 169904030 RJTGNLGIQQFSEI-UHFFFAOYSA-N 195.967 -1.170 50 50 AAGA O=C(O)c1cc(B(O)O)ccn1 169904068 JWKBLCPJNBCIIR-UHFFFAOYSA-N 166.929 -1.540 50 50 AAGA O=S(=O)(O)OOS(=O)(=O)O 245189273 JRKICGRDRMAZLK-UHFFFAOYSA-N 194.142 -1.460 50 50 AAGA endogenous,in-man CNC(=O)c1nc[nH]c1C(=O)NN 8376857 VPTBQUUIFKNKRG-UHFFFAOYSA-N 183.171 -1.627 50 50 AAGA in-vitro Cn1ncc(B(O)O)c1C#N 1536220712 ZQWVHNBDYRNSJI-UHFFFAOYSA-N 150.934 -2.028 50 50 AAGA CCNCc1cncc(B(O)O)c1 238266744 NKZNCIGHQLMMSD-UHFFFAOYSA-N 180.016 -1.129 50 50 AAGA COCC(=O)NN 2578306 XEPXDMNZXBUSOI-UHFFFAOYSA-N 104.109 -1.377 50 50 AAGA in-vitro CNC(=O)NN 4897024 LHYKTQVFLKHQSR-UHFFFAOYSA-N 89.098 -1.211 50 50 AAGA in-vitro Cn1cccc(B(O)O)c1=O 169988661 IPAHLTCMITXOQM-UHFFFAOYSA-N 152.946 -1.935 50 50 AAGA CC(C)(O)c1cncc(B(O)O)c1 169989544 GRDBBBJVJPPVCL-UHFFFAOYSA-N 181.000 -1.011 50 50 AAGA N#Cc1ccc(O)c(B(O)O)c1 169935218 QXWBHAJKEPWEBD-UHFFFAOYSA-N 162.941 -1.056 50 50 AAGA CC(C)Oc1ncc(B(O)O)cn1 169905485 LNEJPMVAGHZZJG-UHFFFAOYSA-N 181.988 -1.056 50 50 AAGA in-vitro CC(=O)OCC(=O)N(C)N 757129649 YDPCNLZSBGOVJJ-UHFFFAOYSA-N 146.146 -1.118 50 50 AAGA CONC(=O)c1ccc(B(O)O)cc1 169745695 MZZWCLBDQROHHS-UHFFFAOYSA-N 194.983 -1.342 50 50 AAGA O=C1Cc2ccc(B(O)O)cc2N1 169905266 YLNQBQVYRMHRAQ-UHFFFAOYSA-N 176.968 -1.139 50 50 AAGA in-vitro OCc1ccccc1B(O)O 169745302 AFHOBSCDNXGFMO-UHFFFAOYSA-N 151.958 -1.141 50 50 AAGA in-vitro Cn1cc(B(O)O)c(=O)n(C)c1=O 169746477 YTOIPKGEWGCXCG-UHFFFAOYSA-N 183.960 -3.236 50 50 AAGA in-vitro Cc1cnc(O)c(B(O)O)c1 169980050 VIXPYBFGSLCECZ-UHFFFAOYSA-N 152.946 -1.225 50 50 AAGA OB(O)c1cncc(O)c1 169747407 LDIJJCLRXUCETJ-UHFFFAOYSA-N 138.919 -1.533 50 50 AAGA NC(=O)c1ncccc1B(O)O 170002719 SMFVUCBLCVLVRI-UHFFFAOYSA-N 165.945 -2.140 50 50 AAGA