smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1nn(CC(=O)NN)c(=O)c2ccccc12 98087192 UTLSNNJMUWORQM-UHFFFAOYSA-N 248.242 -0.605 50 40 BBGB Cc1ccc(CNC(=O)C(=O)NN)cc1 15014091 LWAUJHLEVOHADF-UHFFFAOYSA-N 207.233 -0.399 50 40 BBGB CCC[C@H](C(=O)NN)N1CCN(C)CC1 22123640 SLTMXQCFDYDPCF-SECBINFHSA-N 214.313 -0.608 50 40 BBGB NNC(=O)Cn1nnc(-c2ccc(F)cc2)n1 39267951 HKBUHGVQDKEZPV-UHFFFAOYSA-N 236.210 -0.531 50 40 BBGB CN(C)CCOc1ccc(B(O)O)cc1 195985028 CGPPEWICJQUIGF-UHFFFAOYSA-N 209.054 -0.693 50 40 BBGB O[C@@H]1[C@H](O)O[C@H](CCl)[C@@H](Cl)[C@@H]1O 5063531 ZIBMGOYQTGGDCE-RWOPYEJCSA-N 217.048 -0.728 50 40 BBGB NNC(=O)c1cccc(-c2nnc(N)o2)n1 216757823 DHPYGNPRTNZBHQ-UHFFFAOYSA-N 220.192 -0.683 50 40 BBGB Cc1ccsc1/C=N/NC(=O)C(N)=O 3234665 WQJBRMHQEDHZLR-ONNFQVAWSA-N 211.246 -0.008 50 40 BBGB CC(C)[C@@H](C(=O)NN)N1CCOCC1 22539140 CDNCYXXWTQAWHB-QMMMGPOBSA-N 201.270 -0.667 50 40 BBGB O=C(Cl)O[C@@H]1CS(=O)(=O)C[C@@H]1O 1619190 MASAJYQWFFACPZ-IUYQGCFVSA-N 214.626 -0.480 50 40 BBGB NNC(=O)C[C@@H](NN)c1ccccc1O 19171053 FQTTXNRAGPDLAF-SSDOTTSWSA-N 210.237 -0.723 50 40 BBGB COc1ccccc1/C=N/NC(=O)C(N)=O 6248808 LWUNVDSOAVZZCV-WUXMJOGZSA-N 221.216 -0.369 50 40 BBGB COC(=O)N1CC[C@](O)(C#N)CN1C(=O)OC 97949427 YKCUCNDBVGWMQM-VIFPVBQESA-N 243.219 -0.303 50 40 BBGB COCCOCCOCCC(=O)NN 125983014 MJMLYJDSDRJZNM-UHFFFAOYSA-N 206.242 -0.954 50 40 BBGB OB(O)c1nc(C(F)(F)F)n2cccnc12 1848351084 MJRXSTILBBGFBA-UHFFFAOYSA-N 230.942 -0.572 50 40 BBGB NNC(=O)C[S@](=O)Cn1cc(Cl)cn1 12357662 HKCAUPCCXPLXDZ-CQSZACIVSA-N 236.684 -0.767 50 40 BBGB NC(=O)NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 1718241 JZLKBILQWNXACE-YCRREMRBSA-N 241.163 -0.100 50 40 BBGB C/C(CC/C(C)=N\NC(N)=O)=N/NC(N)=O 17160979 SRZBDYPXDAMGRV-CBIKUMSCSA-N 228.256 -0.145 50 40 BBGB COc1ncnc2cc(B(O)O)ccc12 238436460 RPGKJQBPRMUXDK-UHFFFAOYSA-N 203.994 -0.682 50 40 BBGB CCC[C@H](O)[C@@H](NC(=O)CCl)C(=O)O 1680242 FRPZIFQAOIMHIS-CAHLUQPWSA-N 223.656 -0.044 50 40 BBGB CC1(C)C(=O)NCCN1C(=O)CCl 808043 QPDIPPJPRSUWBL-UHFFFAOYSA-N 204.657 -0.038 50 40 BBGB in-vitro Cn1cnc([N+](=O)[O-])c1SCC(=O)NN 1309589 LDJICKAKLGNMTP-UHFFFAOYSA-N 231.237 -0.590 50 40 BBGB Cc1nn(CC(=O)NN)c(C)c1[N+](=O)[O-] 2170055 ZGWNKTVWBRXOTQ-UHFFFAOYSA-N 213.197 -0.602 50 40 BBGB CS(=O)(=O)N1CCC(N=C=O)CC1 19517904 DVRFZFNTDSRPOR-UHFFFAOYSA-N 204.251 -0.254 50 40 BBGB in-vitro Nc1cc(B(O)O)cc(C(F)(F)F)c1 196269585 SUGWONCXKGBIHA-UHFFFAOYSA-N 204.944 -0.033 50 40 BBGB NC(=O)NNC(=S)NCc1ccco1 9189519 OVGXPQZHEGLGJF-UHFFFAOYSA-N 214.250 -0.173 50 40 BBGB CC12CN3CCN(CC(C3)/C1=N/NC(N)=O)C2 22919818 HWERWHYKXAXXAQ-LCYFTJDESA-N 237.307 -0.722 50 40 BBGB C=CCNC(=S)N/C=C(/C#N)C(N)=O 104302103 DYCKHRLWWQEWOV-WAYWQWQTSA-N 210.262 -0.471 50 40 BBGB O=C1C[C@@H](NNC(=O)c2ccccc2)C(=O)N1 86914 ABFKDTFPJXQMDV-MRVPVSSYSA-N 233.227 -0.664 50 40 BBGB CC[C@](C)(NC[C@@H]1CCCO1)C(=O)NN 22123835 APIZFAQMUVMEAR-WPRPVWTQSA-N 215.297 -0.086 50 40 BBGB Nc1nonc1-n1nncc1CCl 1238588 DGLIVOPLUIFYHL-UHFFFAOYSA-N 200.589 -0.029 50 40 BBGB C/C(=N\NC(=O)C(N)=O)c1ccc(O)cc1 5381428 UYWHDDOCMWSKLP-WUXMJOGZSA-N 221.216 -0.282 50 40 BBGB C[C@]1(O)NC(N)=C(C#N)C1=C(C#N)C#N 100251846 OEAHZQNWUZSPSO-SECBINFHSA-N 201.189 -0.664 50 40 BBGB O[C@H](CNCCCl)[C@H](O)CNCCCl 1671096 JBNBBVLIAWRSAE-HTQZYQBOSA-N 245.150 -0.635 50 40 BBGB NC(=O)C(=O)N/N=C/c1cccc([N+](=O)[O-])c1 3471783 ZDZOLJATJSMKAR-VZUCSPMQSA-N 236.187 -0.470 50 40 BBGB NC[C@H](SS[C@@H](CN)C(=O)O)C(=O)O 1567219 ZZVNHGGRDYAUDR-IMJSIDKUSA-N 240.306 -0.808 50 40 BBGB O=C(NNc1ncccn1)c1cn[nH]n1 48890832 AKWNTXSIOQWLOL-UHFFFAOYSA-N 205.181 -0.648 50 40 BBGB CN(N=O)C(=O)NNC(=O)N(C)N=O 73335290 VWCDVSANFVCUOI-UHFFFAOYSA-N 204.146 -0.453 50 40 BBGB COC(=O)CC/C(=N\NC=O)C(=O)OC 16189757 DNOOLQPILORATF-UXBLZVDNSA-N 216.193 -0.785 50 40 BBGB COCC(=O)NNC(=O)c1ccccc1O 48411430 DQXDQNZSHMBUDX-UHFFFAOYSA-N 224.216 -0.200 50 40 BBGB NC(=O)C(=O)N/N=C/c1cccc(O)c1 6331499 ATDCKZRPBNFGHV-VZUCSPMQSA-N 207.189 -0.672 50 40 BBGB CNC(=O)[C@@H]1CCCN1C(=O)CCl 37654297 CGZSJLCMTZDGJU-LURJTMIESA-N 204.657 -0.038 50 40 BBGB in-vitro C[C@H]1/C(=N\NC(N)=O)CC/C1=N\NC(N)=O 257345324 SBBIUCOCPFYFGY-FMJZWFDDSA-N 226.240 -0.535 50 40 BBGB C/C(=N/NC(N)=O)C1=C(O)[C@@H](C(C)C)NC1=O 102912190 RFJNGPXILPHTIJ-UTNPRCHOSA-N 240.263 -0.003 50 40 BBGB C#CCCC(=O)Nc1cccc(B(O)O)c1 404980979 IRSBVOCSDOYNOX-UHFFFAOYSA-N 217.033 -0.282 50 40 BBGB NC(=O)C(=O)N/N=C/[C@H]1C[C@@H]2C=C[C@@H]1C2 100956339 KMJNVKICEWNDHD-ADTUDVLQSA-N 207.233 -0.214 50 40 BBGB O=C(CCl)N=c1[nH]c2c([nH]1)NON2 40174023 LHMZIEOMHSNXAV-UHFFFAOYSA-N 203.589 -0.307 50 40 BBGB NNC(=O)c1nc(-c2cccnc2)no1 78404309 NVAUGPJFODTUAU-UHFFFAOYSA-N 205.177 -0.265 50 40 BBGB O=C(O)c1cc(B(O)O)ccc1Br 169995317 LWXLTIPQWGSHKH-UHFFFAOYSA-N 244.837 -0.173 50 40 BBGB COC(=O)NNC(=O)c1nc[nH]c1[N+](=O)[O-] 1414326 QIWYTGXPIICXJX-UHFFFAOYSA-N 229.152 -0.681 50 40 BBGB CCOC(=O)/C=C(/N)NNC(=O)c1ccco1 100913108 YJPPGGNTWZVCPN-VURMDHGXSA-N 239.231 -0.123 50 40 BBGB CONC(=O)NP(=O)(N1CC1)N1CC1 104081405 ASJQUQMFSDXJSV-UHFFFAOYSA-N 220.169 -0.414 50 40 BBGB C/C(=N\NC(=O)C(N)=O)c1ccccn1 5620806 YQXFDJJVZJKMSO-WUXMJOGZSA-N 206.205 -0.593 50 40 BBGB CCC(=O)N([C@H]1CCS(=O)(=O)C1)N(C)C 217387432 GIDKFGNXHAYOBE-QMMMGPOBSA-N 234.321 -0.111 50 40 BBGB CC[C@H](C(=O)NN)N1CCN(C)CC1 22539042 UQCAOPXBBSQXHP-MRVPVSSYSA-N 200.286 -0.998 50 40 BBGB C[C@@H](Cl)C(=O)NCCNS(C)(=O)=O 35797989 OWRKPJIFWZDGPF-RXMQYKEDSA-N 228.701 -0.721 50 40 BBGB O=S1(=O)CC[C@H](S(=O)(=O)N=C=S)C1 12175189 YVJNHMUQYQTBNC-YFKPBYRVSA-N 241.315 -0.394 50 40 BBGB NNC(=O)CCC(=O)N/N=C/c1ccco1 27986456 KKDDXCJHWWZACL-IZZDOVSWSA-N 224.220 -0.500 50 40 BBGB CN(CCCNC(=O)CCl)S(C)(=O)=O 68583629 FWBRBERVXPWZGT-UHFFFAOYSA-N 242.728 -0.377 50 40 BBGB in-vitro Cn1c(=O)n(C)c2cc(C(=O)NN)ccc21 226306128 IZAVZSPKHMNFLZ-UHFFFAOYSA-N 220.232 -0.520 50 40 BBGB O=C(/C=N/O)N/N=C1\C(=O)Nc2ccccc21 84475 OJCZJPIAPLHHIX-VZUCSPMQSA-N 232.199 -0.081 50 40 BBGB NNC(=O)c1ccc(OC[C@H](O)CO)cc1 295064 WYUUHPQTWLRICL-MRVPVSSYSA-N 226.232 -0.978 50 40 BBGB N#CCC(=O)NN/C=C1\SC(=S)NC1=O 101550139 SXUOWJKHCAALCU-ARJAWSKDSA-N 242.285 -0.490 50 40 BBGB O=C(Cl)O[C@H]1CS(=O)(=O)C[C@H]1O 5161081 MASAJYQWFFACPZ-DMTCNVIQSA-N 214.626 -0.480 50 40 BBGB O=C1NC(=O)[C@H](CCBr)N1 1593932 FFNNVNAMCNAOIW-VKHMYHEASA-N 207.027 -0.021 50 40 BBGB in-vitro CC(C)[C@@H](NC[C@H]1CCCO1)C(=O)NN 22539191 CPEJKNGRYICTOV-RKDXNWHRSA-N 215.297 -0.231 50 40 BBGB COc1ccc(C[C@H](N)B(O)O)cc1OC 218524550 WZIHIPLHDKUOSV-JTQLQIEISA-N 225.053 -0.414 50 40 BBGB C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NN 6175229 QNAXRWKNIUUXEP-ZETCQYMHSA-N 243.288 -0.657 50 40 BBGB Cc1cc(C(=O)NNC(=O)CCC(=O)O)[nH]n1 4631866 RFOAGWNGDOSWSI-UHFFFAOYSA-N 240.219 -0.656 50 40 BBGB C[C@H]1C(=O)NCCN1C(=O)[C@@H](C)Cl 82475719 VSOUXLSUYSPYHH-RITPCOANSA-N 204.657 -0.039 50 40 BBGB O=C(Cc1nnn[nH]1)N/N=C/c1ccccc1O 38185375 YDHZXQJGLGNKNC-IZZDOVSWSA-N 246.230 -0.402 50 40 BBGB N[C@H]1CSSC[C@H](C(=O)O)NC1=O 1708692 NLBLLPROASDPSC-IUYQGCFVSA-N 222.291 -0.722 50 40 BBGB CO[C@@H]1NC(=O)NC(=O)[C@H]1Br 3844480 KTXSGOMXLXTOGA-FONMRSAGSA-N 223.026 -0.438 50 40 BBGB biogenic Cc1c(CO)ccc(B(O)O)c1Cl 307417219 JRXJJGXOLUHLKE-UHFFFAOYSA-N 200.430 -0.179 50 40 BBGB COc1nccc2cc(B(O)O)ccc12 675038119 RXZGBGWBKOMOPX-UHFFFAOYSA-N 203.006 -0.077 50 40 BBGB CC[C@]1(CCC(=O)NN)C(=O)NN=C1C 4769770 XAHIRHXPECZCIL-SECBINFHSA-N 212.253 -0.341 50 40 BBGB COc1ccc(C(=O)NCCC(=O)NN)cc1 32579332 BNWAPJGWJYLKOR-UHFFFAOYSA-N 237.259 -0.195 50 40 BBGB CCC[C@@H](O)[C@H](NC(=O)CCl)C(=O)O 1680241 FRPZIFQAOIMHIS-VDTYLAMSSA-N 223.656 -0.044 50 40 BBGB CN(C)S(=O)(=O)NNC(=O)c1ccncc1 45929437 PLYWNUFUQRRQLY-UHFFFAOYSA-N 244.276 -0.878 50 40 BBGB O=C(CCl)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 4200241 XPRVHYWQGSYRSB-CRCLSJGQSA-N 246.115 -0.254 50 40 BBGB CCOCC(=O)NNc1nccc(OC)n1 84801124 SNASQENJQAZOSW-UHFFFAOYSA-N 226.236 -0.035 50 40 BBGB NNC(=O)c1c(C(=O)O)cccc1[N+](=O)[O-] 1689017 ZFLWDLJBFKQAMJ-UHFFFAOYSA-N 225.160 -0.104 50 40 BBGB CCS(=O)(=O)CCSS(=O)(=O)O 3163232 HEJPOFSDZDXWMR-UHFFFAOYSA-N 234.320 -0.043 50 40 BBGB NNC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1 5428767 OISMHMRRZSFOAV-UHFFFAOYSA-N 238.203 -0.686 50 40 BBGB CCNC(=O)C(=O)N/N=C/c1ccccc1O 59371612 MJWCQKJGIHVBTR-NTUHNPAUSA-N 235.243 -0.022 50 40 BBGB C/C(CC(C)(C)NNC(N)=O)=N\NC(N)=O 13405763 HOHZMPULCDNXQM-VZUCSPMQSA-N 230.272 -0.628 50 40 BBGB O[C@H]1C=C[C@@H](Br)[C@@H](O)[C@@H]1O 13543052 SUCAFEYLYXXTPF-JGWLITMVSA-N 209.039 -0.598 50 40 BBGB CN(C)/C=C(\C#N)[C@@](O)(NN)C(F)(F)F 20404874 LYYDRFAHKXBQKD-OVCGOVNKSA-N 224.186 -0.330 50 40 BBGB CC(=O)O[C@@]1(CC(=O)O)CC(=O)OC1=O 100506900 NZWRMXCRZDAECH-QMMMGPOBSA-N 216.145 -0.764 50 40 BBGB biogenic O=C(CCl)NCCN1CCOCC1 19797673 HESCWKZVQGKTRM-UHFFFAOYSA-N 206.673 -0.326 50 40 BBGB COC(=O)c1cc(B(O)O)cc(Cl)c1F 2325695964 XOPYIVVCIARSRE-UHFFFAOYSA-N 232.403 -0.055 50 40 BBGB CS(=O)(=O)N(CC(=O)NN)Cc1ccco1 96179443 HUIPDNLLGVBUBB-UHFFFAOYSA-N 247.276 -0.969 50 40 BBGB O=C(Nc1cc(=O)[nH]c(=O)[nH]1)C(Cl)Cl 1679400 FMKGYDMOWIEOIU-UHFFFAOYSA-N 238.030 -0.195 50 40 BBGB O=[N+]([O-])c1cc(B(O)O)cc([N+](=O)[O-])c1 169977131 BTJOHSDOGCITQM-UHFFFAOYSA-N 211.926 -0.817 50 40 BBGB COC(=O)c1c(Cl)ccc(B(O)O)c1F 238324353 KDVQDWGOBACICU-UHFFFAOYSA-N 232.403 -0.055 50 40 BBGB CNC(=O)N/N=C(C)\C=N\NC(=O)NC 18157842 GXJIUIWTRPJLCY-CYQDLDFOSA-N 214.229 -0.794 50 40 BBGB Nc1ncc(B(O)O)cc1C(F)(F)F 169810384 RCGKLSKSKLWBON-UHFFFAOYSA-N 205.932 -0.638 50 40 BBGB CC(=O)NNC(=O)c1ccc(-n2cnnn2)cc1 7737852 ICLWVWLECHLDEA-UHFFFAOYSA-N 246.230 -0.557 50 40 BBGB CCCC(=O)NC(=S)NNC(=O)CC#N 4977070 NPWMYNUPTUDLLZ-UHFFFAOYSA-N 228.277 -0.278 50 40 BBGB COc1ccc([N+](=O)[O-])c(OCC(=O)NN)c1 224932016 AJGRULXGMLLEGI-UHFFFAOYSA-N 241.203 -0.028 50 40 BBGB NC(=O)COc1ccccc1/C=N/NC(N)=O 373022 DSLTWUROQZLZES-WLRTZDKTSA-N 236.231 -0.447 50 40 BBGB CCNC(=S)NNC(=O)Cn1nccc1C 2794179 ZHEPXOBYWAFHTH-UHFFFAOYSA-N 241.320 -0.293 50 40 BBGB CCNC(=O)C(=O)N/N=C/c1cccnc1 408996632 JMHTZKHGGXTMKE-NTUHNPAUSA-N 220.232 -0.332 50 40 BBGB O=C(O)C[C@H](NC(=O)C(Cl)Cl)C(=O)O 5411234 UJPDUEPXOIYZFA-REOHCLBHSA-N 244.030 -0.166 50 40 BBGB O=C(NNCCO)c1cccc([N+](=O)[O-])c1 5893569 CHKWEYPZOKVPGL-UHFFFAOYSA-N 225.204 -0.179 50 40 BBGB NC(=O)C(=O)N/N=C/c1ccc(O)cc1 3471719 OWDZCPWOWSPWRC-VZUCSPMQSA-N 207.189 -0.672 50 40 BBGB O=C1CNC(=O)N1CCBr 19415930 RCEOGODDAOCYBL-UHFFFAOYSA-N 207.027 -0.067 50 40 BBGB in-vitro OB(O)c1cccc(CN2CCOCC2)c1F 382643826 RQKIMDMEODUAQN-UHFFFAOYSA-N 239.055 -0.662 50 40 BBGB O=C(Cl)O[C@H]1CS(=O)(=O)C[C@@H]1O 1619189 MASAJYQWFFACPZ-IMJSIDKUSA-N 214.626 -0.480 50 40 BBGB CCCCOC[C@H](O)CCC(=O)NN 2285975 MHFDFACSWPITET-MRVPVSSYSA-N 204.270 -0.066 50 40 BBGB CC(=O)N1CCN(C(=O)CCl)CC1 2456527 MPFZOVHTXAHCRJ-UHFFFAOYSA-N 204.657 -0.084 50 40 BBGB in-vitro COc1cc(/C=N/NC(=O)C(N)=O)ccc1O 3471814 KNLHGWYUTOBCJW-LFYBBSHMSA-N 237.215 -0.664 50 40 BBGB NC[C@H](SS[C@H](CN)C(=O)O)C(=O)O 1567220 ZZVNHGGRDYAUDR-ZXZARUISSA-N 240.306 -0.808 50 40 BBGB CCNC(=O)NNC(=S)NC[C@H]1CCCO1 9189543 UDILHPOCXSHADY-SSDOTTSWSA-N 246.336 -0.136 50 40 BBGB C=CCNC(=O)C(=O)N/N=C/c1cccnc1 59516125 DPNVWWRDHYZVPP-RIYZIHGNSA-N 232.243 -0.166 50 40 BBGB CC(=O)NNC(=O)[C@H](N)Cc1ccc(O)cc1 1681822 YPJNYGZELBCPRQ-SNVBAGLBSA-N 237.259 -0.571 50 40 BBGB COc1cccc(/C=N/NC(=O)C(N)=O)c1O 3526900 VEEJDEASABEHCV-LFYBBSHMSA-N 237.215 -0.664 50 40 BBGB NNC(=O)c1ccc(CN2C(=O)C=CC2=O)cc1 75629720 DUKIYCYRLAVRSX-UHFFFAOYSA-N 245.238 -0.285 50 40 BBGB N#CC(C#N)=C1NCC2(CN1)OCCO2 2519549 VSPLOGNGPALHBH-UHFFFAOYSA-N 206.205 -0.819 50 40 BBGB C/C(NCCCN(C)C)=C(/C#N)C(N)=O 20789887 GLABUMKWRLMDDY-CMDGGOBGSA-N 210.281 -0.189 50 40 BBGB ClC1=c2nccnc2=N[C@@H](Cl)N1 66055377 CKLLIDLCRRBORH-LURJTMIESA-N 203.032 -0.474 50 40 BBGB Cn1c(=O)c2nc(CCl)[nH]c2n(C)c1=O 8616071 HJSGELSOSFEWNH-UHFFFAOYSA-N 228.639 -0.301 50 40 BBGB in-vitro CC(C)[C@H](N)C(=O)OC(=O)[C@H](N)CCCCN 104167900 QLBGTVQJMGDMCR-BDAKNGLRSA-N 245.323 -0.504 50 40 BBGB NC(=O)c1c[nH]nc1NC(=O)CCl 6161152 DNSVVAQCDJCULK-UHFFFAOYSA-N 202.601 -0.314 50 40 BBGB C/C(N)=C(\C#N)C(=O)CN1CCOCC1 20255121 WXBLUGOSYMYPBB-HJWRWDBZSA-N 209.249 -0.356 50 40 BBGB O=C(CCl)N1CCS(=O)(=O)CC1 36161966 SROCMXSDHJESTG-UHFFFAOYSA-N 211.670 -0.518 50 40 BBGB OB(O)c1cnc(C(F)(F)C(F)(F)F)nc1 306145847 SJAUNRDJMRJOKH-UHFFFAOYSA-N 241.912 -0.190 50 40 BBGB Cn1c(=O)c2ncn(CCCl)c2n(C)c1=O 96193770 YKWSPOYRWIQOOD-UHFFFAOYSA-N 242.666 -0.328 50 40 BBGB CC(C)[C@H](NC[C@@H]1CCCO1)C(=O)NN 22539188 CPEJKNGRYICTOV-IUCAKERBSA-N 215.297 -0.231 50 40 BBGB O=c1[nH]nc(SCCCl)c(=O)[nH]1 3076775 HRKCIPMLOPYXIV-UHFFFAOYSA-N 207.642 -0.211 50 40 BBGB CN(C)N(C=O)[C@H]1CCS(=O)(=O)C1 217404294 DVYILVIAGAMQPB-ZETCQYMHSA-N 206.267 -0.892 50 40 BBGB COC(=O)[C@H](C)NP(=O)(N1CC1)N1CC1 73369638 FYBNXEFRUIOPRX-ZETCQYMHSA-N 233.208 -0.123 50 40 BBGB C/C(=N/NC(N)=O)C1=C(O)[C@H](C(C)C)NC1=O 102912192 RFJNGPXILPHTIJ-HAGRAMSUSA-N 240.263 -0.003 50 40 BBGB CNS(=O)(=O)c1cccc(C(=O)NN)c1 204552779 NJKLZQRABVFDJP-UHFFFAOYSA-N 229.261 -0.802 50 40 BBGB COc1cccc(/C=N/NC(=O)C(N)=O)c1 3575387 JBCRMHPNEPDHAF-WUXMJOGZSA-N 221.216 -0.369 50 40 BBGB CN1CCN(C(C)(C)C(=O)NN)CC1 22538952 XMCKORLYCFEWPX-UHFFFAOYSA-N 200.286 -0.998 50 40 BBGB NNC(=O)CN1CCN(c2ccccc2)CC1 96007079 OZUFDWBTWOQASN-UHFFFAOYSA-N 234.303 -0.202 50 40 BBGB CC[C@@](C)(C(=O)NN)N1CCN(C)CC1 22123798 WIXYEAVIFMKORC-JTQLQIEISA-N 214.313 -0.608 50 40 BBGB COCCNC(=O)C(=O)NN=C(C)C 58885593 CHKSXERJABFGLZ-UHFFFAOYSA-N 201.226 -0.739 50 40 BBGB COC(=O)C1(C(=O)OC)N=C(C)OO1 1567385 XDLQAFSBDCTLJO-UHFFFAOYSA-N 203.150 -0.591 50 40 BBGB O=C(Cn1cncn1)N/N=C/c1ccncc1 548478 GZMBWWBYWBXKDH-WLRTZDKTSA-N 230.231 -0.177 50 40 BBGB NC(=O)NC(=O)N/N=C\c1ccc([N+](=O)[O-])o1 8603148 JZLKBILQWNXACE-OQFOIZHKSA-N 241.163 -0.100 50 40 BBGB NC(=O)N/N=C/c1ccc(/C=N/NC(N)=O)cc1 242801 ODNSMDXGASIMOX-ACFHMISVSA-N 248.246 -0.309 50 40 BBGB CC(=O)N/C=C1\C(=O)NC(=O)C(C#N)=C1C 5469757 UWSHKVCVZXRUMB-YWEYNIOJSA-N 219.200 -0.497 50 40 BBGB COc1ccc(C(=O)NCC(=O)NN)cc1 2454955 OECXGADYLQTIOS-UHFFFAOYSA-N 223.232 -0.585 50 40 BBGB O=C1CN(Cc2ccccn2)CC(=O)O1 108300459 NFMOGZRUYXMSJD-UHFFFAOYSA-N 206.201 -0.033 50 40 BBGB Cc1cnn(-c2nc(B(O)O)cs2)c1 199487612 BJDIQPUHYSEOKG-UHFFFAOYSA-N 209.039 -0.683 50 40 BBGB O=C(O)c1cc(B(O)O)cnc1Br 169994966 KFCCLRYBPPHKBI-UHFFFAOYSA-N 245.825 -0.778 50 40 BBGB in-vitro CC(C)COC[C@H](O)CCC(=O)NN 2315160 BAYFMTIFNIJBEN-MRVPVSSYSA-N 204.270 -0.210 50 40 BBGB CC(C)NC(=O)c1[nH]cnc1C(=O)NN 4643311 OAMJAFHUULPXLU-UHFFFAOYSA-N 211.225 -0.849 50 40 BBGB C[C@@H]1CN(CCC(=O)NN)C[C@@H](C)O1 20255149 WUKPELRUTFEOBC-HTQZYQBOSA-N 201.270 -0.524 50 40 BBGB in-vitro NNC(=O)c1ccccc1-n1cnnn1 35178565 VUIHBDYALVUBQO-UHFFFAOYSA-N 204.193 -0.734 50 40 BBGB NC(=O)NNC/C(Cl)=C(\Cl)C(=O)O 1624010 MVHCEQZFPSRLLL-NSCUHMNNSA-N 228.035 -0.067 50 40 BBGB Cn1ccc(C(=O)NNC(=S)NC2CC2)n1 2778803 GEMSVAUUSZQVHP-UHFFFAOYSA-N 239.304 -0.309 50 40 BBGB O=C1C[C@H]2CS(=O)(=O)[C@H](Cl)[C@@H]2O1 5494948 DONMOISNWBGVRX-LFRDXLMFSA-N 210.638 -0.089 50 40 BBGB C[C@H](NC(=O)c1ccccc1F)C(=O)NN 32579321 TYXPPXDDRCIFLG-LURJTMIESA-N 225.223 -0.066 50 40 BBGB OCc1ccc(C(F)(F)F)cc1B(O)O 169980897 CNGXBTLEDCBQAY-UHFFFAOYSA-N 219.955 -0.123 50 40 BBGB O=C(CCl)NC1CCS(=O)(=O)CC1 36331737 DKOOVAMUTHJOOE-UHFFFAOYSA-N 225.697 -0.081 50 40 BBGB in-vitro CC[C@@](C)(C(=O)NN)N1CCOCC1 22123775 IUCJOFGASQNZAS-VIFPVBQESA-N 201.270 -0.523 50 40 BBGB C[C@@H]1CN(C(C)(C)C(=O)NN)C[C@@H](C)O1 30769522 YUQIBEJDPYYXQI-HTQZYQBOSA-N 215.297 -0.136 50 40 BBGB CN1C(=O)[C@H]2C=C[C@@]1(C)[C@H]1C(=O)OC(=O)[C@@H]21 104565423 IWPQPFLLTMQZOM-GTIQIQKJSA-N 221.212 -0.281 50 40 BBGB NNC(=O)c1ccc(OC[C@@H](O)CO)cc1 295066 WYUUHPQTWLRICL-QMMMGPOBSA-N 226.232 -0.978 50 40 BBGB Cn1c(N)c(C(=O)CCCl)c(=O)n(C)c1=O 74941379 DQGBMNFTLIHTDA-UHFFFAOYSA-N 245.666 -0.522 50 40 BBGB COc1nc(OC)c(B(O)O)cc1SC 642814594 MCVDHIUFVLLBCV-UHFFFAOYSA-N 229.066 -0.500 50 40 BBGB CC1(C)[C@]2(C)CC[C@@]1(C(=O)NN)[C@H](O)C2=O 5389369 OGZXDCUCOMZMJZ-ONOSFVFSSA-N 226.276 -0.267 50 40 BBGB CC(=O)OC[C@]12CC[C@H](O1)[C@H]1C(=O)OC(=O)[C@@H]12 42784492 LAGVNFBAOLKZJU-RFOGZPIASA-N 240.211 -0.203 50 40 BBGB N#CC1=C(N)N[C@H](Cc2c[nH]cn2)C1=O 100642603 REPONDWRPCVQLX-SSDOTTSWSA-N 203.205 -0.813 50 40 BBGB CC(=O)N[C@H](Cc1ccccc1)C(=O)NN 3138720 MOHZWNYYBDQVIW-SNVBAGLBSA-N 221.260 -0.276 50 40 BBGB NNC(=O)[C@H]1CC(Cl)=CC[C@H]1C(=O)NN 4866985 PUJGNRWYZYSVMD-RITPCOANSA-N 232.671 -0.885 50 40 BBGB O=C(CO)N/N=C/c1ccc(C(=O)O)cc1 59515346 AWQOSOPRLFRIEJ-VZUCSPMQSA-N 222.200 -0.173 50 40 BBGB O=C(O)/C=C\C(=O)NNC(=O)C(F)(F)F 100921452 KBYRSJUTRIHUIE-UPHRSURJSA-N 226.110 -0.663 50 40 BBGB COC(=O)Cc1ccc(B(O)O)c(Cl)c1 202123137 JHDOYJUQIARPRT-UHFFFAOYSA-N 228.440 -0.265 50 40 BBGB Cc1ccc2c(c1)/C(=N/NC(=O)C(N)=O)C(O)=N2 6675366 MDDWSQVWACEKHO-UHFFFAOYSA-N 246.226 -0.098 50 40 BBGB NNC(=O)CCNC(=O)c1ccc(F)cc1 85400265 KPEDAGOZRNSPLV-UHFFFAOYSA-N 225.223 -0.065 50 40 BBGB Cn1c(N)c(C(=O)CCl)c(=O)[nH]c1=O 4207001 OORUZOLZIKLBDB-UHFFFAOYSA-N 217.612 -0.923 50 40 BBGB in-vitro COC(=O)C[C@@H]1CN(C(=O)CCl)NC1=O 72406642 NXESKCMFQCPZRL-RXMQYKEDSA-N 234.639 -0.722 50 40 BBGB COC(=O)/C(C#N)=C\NC(=S)NNC(C)=O 104303750 IRECYZNVPROHJZ-XQRVVYSFSA-N 242.260 -0.918 50 40 BBGB O=C(O)[C@@H](O)SS[C@H](O)C(=O)O 113109333 GFMVYXDDJXOAQL-IMJSIDKUSA-N 214.220 -0.826 50 40 BBGB CC(=O)NNc1ncnc2c1cnn2C 5347840 NGVZDCCEGRQPCC-UHFFFAOYSA-N 206.209 -0.174 50 40 BBGB O=C(NNC(=O)[C@H]1C[C@H]1C(=O)O)c1ccncc1 5522006 VXQVIUGZGPPJNP-JGVFFNPUSA-N 249.226 -0.437 50 40 BBGB NNC(=O)c1nc(-c2ccncc2)no1 225402902 CLUZVOCLRJTETG-UHFFFAOYSA-N 205.177 -0.265 50 40 BBGB CS(=O)(=O)NNC(=O)c1ccccc1 325564 NNLGWFUQXJVFJQ-UHFFFAOYSA-N 214.246 -0.119 50 40 BBGB O=C(O)/C=C\C(=O)NNC(=O)c1ccco1 34887722 HYZNKBBEBSBTDS-ARJAWSKDSA-N 224.172 -0.319 50 40 BBGB CCOC(=O)c1ccc(B(O)O)c(OC)c1 169994770 BGZDEQUZDOOMMD-UHFFFAOYSA-N 224.021 -0.448 50 40 BBGB CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NN 394740 CRZZRSWETKBGET-SNVBAGLBSA-N 237.259 -0.571 50 40 BBGB CCOC(=O)NC(=O)/C(C#N)=C\NC#N 13395763 FJTBSMOCJGYWSU-XQRVVYSFSA-N 208.177 -0.263 50 40 BBGB NNC(=O)c1ccn(Cn2cc(Cl)cn2)n1 2535152 YUIAYGIPYGCKNG-UHFFFAOYSA-N 240.654 -0.158 50 40 BBGB CC(C)[C@@H](NC(=O)c1cccnc1)C(=O)NN 67321366 PRVNJHLLYHOJKR-SECBINFHSA-N 236.275 -0.174 50 40 BBGB OB(O)c1ccc(OCCCl)cc1 196800110 DTEXGVSTBQBCDZ-UHFFFAOYSA-N 200.430 -0.016 50 40 BBGB CN(C)S(=O)(=O)NNC(=O)c1cccnc1 45929442 ZGQYQNLQHXPHDP-UHFFFAOYSA-N 244.276 -0.878 50 40 BBGB NNC(=O)c1nc(Br)cnc1N 113983634 QMHDHIQYBCUNPW-UHFFFAOYSA-N 232.041 -0.575 50 40 BBGB CCC[C@@H](O)[C@@H](NC(=O)CCl)C(=O)O 1680243 FRPZIFQAOIMHIS-IYSWYEEDSA-N 223.656 -0.044 50 40 BBGB C[C@H]1CN(CCC(=O)NN)C[C@H](C)O1 20255154 WUKPELRUTFEOBC-YUMQZZPRSA-N 201.270 -0.524 50 40 BBGB in-vitro NC(=O)C(=O)N/N=C1/CCc2ccccc21 13139171 IFVAOHIVVMLWMZ-LCYFTJDESA-N 217.228 -0.062 50 40 BBGB O=C(O)c1ccc(B(O)O)cc1Br 238621382 KCVAVLJJWWMHEY-UHFFFAOYSA-N 244.837 -0.173 50 40 BBGB COc1ccc(C)cc1NC(=O)C(=O)NN 4201791 RBMYAWDONVWAEF-UHFFFAOYSA-N 223.232 -0.068 50 40 BBGB COC(=S)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 40167603 TWMBNQKXCPQKNP-RFZPGFLSSA-N 243.737 -0.088 50 40 BBGB COc1cc(CO)ccc1OCC(=O)NN 72334029 OHDTWJHKNHQFPH-UHFFFAOYSA-N 226.232 -0.444 50 40 BBGB NNC(=O)C[C@@H](C(=O)NN)c1ccc(F)cc1 57351482 ISPNYNZOASDZGK-MRVPVSSYSA-N 240.238 -0.721 50 40 BBGB CN(CC(=O)N1CCOCC1)C(=O)CCl 8428152 NBNQJGWTLVMKKT-UHFFFAOYSA-N 234.683 -0.458 50 40 BBGB NNC(=O)c1c(O)n2c3c(cccc3c1=O)CC2 1321227 ZMZZPLDPIHXKMB-UHFFFAOYSA-N 245.238 -0.133 50 40 BBGB biogenic O=S1(=O)CC[C@@H](O)[C@H]1Br 64870378 QSDYCRURVQRGJL-DMTCNVIQSA-N 215.068 -0.113 50 40 BBGB NNC(=O)CCSc1ncnc2nc[nH]c12 5349654 NNPBTIUSJGWSGK-UHFFFAOYSA-N 238.276 -0.175 50 40 BBGB NNC(=O)c1ccnn(-c2ccccc2)c1=O 4090456 AYMQKZPCFMNIES-UHFFFAOYSA-N 230.227 -0.164 50 40 BBGB CC[C@@](C)(NC[C@H]1CCCO1)C(=O)NN 22123839 APIZFAQMUVMEAR-PSASIEDQSA-N 215.297 -0.086 50 40 BBGB CON(C)C(=O)c1ccc(B(O)O)c(Cl)c1 169995275 MRCQFYXCASZGBY-UHFFFAOYSA-N 243.455 -0.347 50 40 BBGB COc1cc2cc(B(O)O)ccc2cn1 238403141 LIGRXQMUAIGUDM-UHFFFAOYSA-N 203.006 -0.077 50 40 BBGB NC(=S)NNC(=O)c1ccccc1O 15015064 PYBNVGODXBNGMG-UHFFFAOYSA-N 211.246 -0.130 50 40 BBGB [N-]=[N+]=CC(=O)N[C@H](Cc1ccccc1)C(=O)NN 16940224 FFXUBAKZYLGEDQ-SECBINFHSA-N 247.258 -0.996 50 40 BBGB CC[C@@H](NC[C@H]1CCCO1)C(=O)NN 22539073 MBYLIXSFMVQKAY-HTQZYQBOSA-N 201.270 -0.477 50 40 BBGB O=c1c2cc(B(O)O)ccc2nc2n1CCC2 256051272 IMDXLNVTXANQKX-UHFFFAOYSA-N 230.032 -0.978 50 40 BBGB Cc1ccc(/C=N/NC(=O)Cn2nnc(N)n2)o1 547672 RTBIRQIDAOQZFC-NYYWCZLTSA-N 249.234 -0.693 50 40 BBGB O=[N+]([O-])c1ncn(C[C@@H](O)CCl)n1 3898318 VZRHVFFSLCNTPI-BYPYZUCNSA-N 206.589 -0.214 50 40 BBGB Cc1cc(=O)[nH]c(SCC(=O)NN)n1 32520975 QNUPIIKLMQTJIQ-UHFFFAOYSA-N 214.250 -0.840 50 40 BBGB NCCOCCS(=O)(=O)CCCl 36405219 LQCJAHQKDXSNOA-UHFFFAOYSA-N 215.702 -0.385 50 40 BBGB Cc1c(C(=O)N/N=C/c2ccncc2)no[n+]1[O-] 374750 SDQUNAFSIDLUPB-WUXMJOGZSA-N 247.214 -0.225 50 40 BBGB OB(O)c1ccc2c(O)cc(O)nc2c1 257197615 FCHXJSBUKZIMII-UHFFFAOYSA-N 204.978 -0.674 50 40 BBGB NNC(=O)CSc1nccc(O)n1 16546080 JWMSTJFSORRTGU-UHFFFAOYSA-N 200.223 -0.736 50 40 BBGB NNC(=O)c1n[nH]nc1Br 4115061 ZSIBCWIQHKPNQU-UHFFFAOYSA-N 206.003 -0.829 50 40 BBGB O=C(CO)N/N=C/c1ccc2c(c1)OCCO2 5582698 ALXUGWKEIZKYCT-WUXMJOGZSA-N 236.227 -0.100 50 40 BBGB NNC(=O)CCCNC[C@@H]1CCCO1 22123936 OHTUZSMVSVEPBV-QMMMGPOBSA-N 201.270 -0.475 50 40 BBGB NNC(=O)Cc1nc(-c2cnccn2)no1 161507 OBZQEORKTFGMFT-UHFFFAOYSA-N 220.192 -0.941 50 40 BBGB CS(=O)(=O)CCSS(=O)(=O)O 4064975 XZDKAUZGUQXXPZ-UHFFFAOYSA-N 220.293 -0.433 50 40 BBGB CCC(=O)NNC(=O)CCCC(=O)O 26807974 KPFKNIJVJSRIIB-UHFFFAOYSA-N 202.210 -0.201 50 40 BBGB Cc1ccccc1OCC(=O)NCC(=O)NN 4680160 UVJVZTCOMQMFKP-UHFFFAOYSA-N 237.259 -0.520 50 40 BBGB N=C(N)NNC(=O)c1ccccc1C(=O)O 5771694 BKMRDRFMPSODOR-UHFFFAOYSA-N 222.204 -0.487 50 40 BBGB CC(C)NC(=S)NNC(=O)c1cn(C)nn1 1346625163 ITUADCGUOPANKV-UHFFFAOYSA-N 242.308 -0.668 50 40 BBGB CN1C2=CC(=O)/C(=N\NC(N)=O)C=C2C[C@H]1O 2527915 PAMAFHWPAJOJTP-DKBJHAQFSA-N 236.231 -0.942 50 40 BBGB CC[C@H](C)/C=N/NC(=O)CCC(=O)NN 27986490 WVPXKWBYVZYKDH-KEXZDQNZSA-N 214.269 -0.095 50 40 BBGB NNC(=O)[C@H]1CS[C@@H](C(F)F)CC(=O)N1 225807002 QUGOQOIMHSVADS-QWWZWVQMSA-N 239.247 -0.768 50 40 BBGB O=C(O)/C=C/C(=O)NNC(=O)c1ccccn1 1827277 DHVJRLDHEAGMRT-SNAWJCMRSA-N 235.199 -0.517 50 40 BBGB COc1ccc(CNC(=O)C(=O)NN)cc1 4525753 NZAPKYSQVZYWTN-UHFFFAOYSA-N 223.232 -0.699 50 40 BBGB COc1ccc(/C=N/NC(=O)C(N)=O)cc1 3471870 QCBAMRDAYNQQGN-WUXMJOGZSA-N 221.216 -0.369 50 40 BBGB C[C@H](Cl)C(=O)N[C@H](CCC(N)=O)C(=O)O 98091820 JAKFXLPGGKWCLJ-CRCLSJGQSA-N 236.655 -0.551 50 40 BBGB O=Cc1ccc(Cl)c(B(O)O)c1F 169995461 JJZRXCSZTZDMPC-UHFFFAOYSA-N 202.377 -0.029 50 40 BBGB in-vitro CCCCOC[C@@H](O)CCC(=O)NN 2285976 MHFDFACSWPITET-QMMMGPOBSA-N 204.270 -0.066 50 40 BBGB CC1(C)CC(NC(=O)C(=O)NN)CC(C)(C)N1 4892423 NTKWXRSEJQGLRX-UHFFFAOYSA-N 242.323 -0.598 50 40 BBGB COCCc1ncc(C(=O)NN)c(C)n1 223455039 PTRWMGMTFKYIRK-UHFFFAOYSA-N 210.237 -0.423 50 40 BBGB C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NN 6176036 QNAXRWKNIUUXEP-SSDOTTSWSA-N 243.288 -0.657 50 40 BBGB Cc1cc(C)n2ncc(C(=O)NN)c2n1 36963056 NAMHENOLAKDUEP-UHFFFAOYSA-N 205.221 -0.050 50 40 BBGB NCC(=O)N(N)C(=O)OCc1ccccc1 215641865 DINQJLYFJQUHEV-UHFFFAOYSA-N 223.232 -0.016 50 40 BBGB NNC(=O)CCc1ccc(S(N)(=O)=O)cc1 408591381 LSPMPCMCLJDXKP-UHFFFAOYSA-N 243.288 -0.744 50 40 BBGB CCOC(=O)NNC(=O)c1cnsn1 48725490 SOBDYUSVSHINDO-UHFFFAOYSA-N 216.222 -0.071 50 40 BBGB CC(C)=NNC(=O)c1cc(=O)[nH]c(=O)[nH]1 5290957 BSEXGVLIWRCION-UHFFFAOYSA-N 210.193 -0.811 50 40 BBGB C/C(NN1CCOCC1)=C(/C#N)C(N)=O 497436 KYMGBOBNEGJTCR-BQYQJAHWSA-N 210.237 -0.894 50 40 BBGB CNC(=O)NNC(=S)NC[C@@H]1CCCO1 9189540 UYWMNKUJVWZFHD-LURJTMIESA-N 232.309 -0.527 50 40 BBGB NNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1 36962685 TYUWMVWYNWMCDP-SSDOTTSWSA-N 211.265 -0.233 50 40 BBGB NC(=O)C(=O)N/N=C\c1ccc([N+](=O)[O-])o1 8579891 AJSKOLZKIUMPPG-OQFOIZHKSA-N 226.148 -0.877 50 40 BBGB O=C(Nc1c[nH]c(=O)[nH]c1=O)C(Cl)Cl 1677569 MQLBSYBWVCZQDB-UHFFFAOYSA-N 238.030 -0.195 50 40 BBGB C[C@@H]1CN(CCCC(=O)NN)C[C@@H](C)O1 22123902 HRBGWGHXLSKQTO-RKDXNWHRSA-N 215.297 -0.134 50 40 BBGB O=C1NN=C[C@@H]1C(=O)N/N=C/c1ccccc1O 100948911 YKCPEXZFPFKLLC-HRRMIQFSSA-N 246.226 -0.426 50 40 BBGB Nc1nonc1CC(=O)N/N=C/c1ccccn1 4180458 SFYBMRPVWAGYFX-AWNIVKPZSA-N 246.230 -0.260 50 40 BBGB CCn1nnn(CCBr)c1=O 33607906 KQKSCWCKLKLXJS-UHFFFAOYSA-N 221.058 -0.145 50 40 BBGB in-vitro C[C@@H](O)[C@H](NC(=O)C(Cl)Cl)C(=O)O 1679402 BXUPXVHJEBBZAB-GBXIJSLDSA-N 230.047 -0.260 50 40 BBGB O=C1CC[C@@H](N2C(=O)C=CC2=O)C(=O)O1 100922737 OTRUEMZSIBEYBM-RXMQYKEDSA-N 209.157 -0.856 50 40 BBGB NNC(=O)c1cncn1C[C@H]1CCCO1 225320639 IDSZPFXGNQFYSI-SSDOTTSWSA-N 210.237 -0.334 50 40 BBGB NCCC[C@@](O)([P@@H](=O)OO)P(=O)(O)O 599382363 WXGPKAYGPHWZJJ-SCSAIBSYSA-N 249.096 -0.487 50 40 BBGB NNC(=O)CCNS(=O)(=O)c1ccccc1 95116913 FWRAKTYNLUIKMJ-UHFFFAOYSA-N 243.288 -0.655 50 40 BBGB NNC(=O)COc1ccccc1C(N)=O 6926849 DNIDAGCWWXHPME-UHFFFAOYSA-N 209.205 -0.846 50 40 BBGB CCn1nnc2c(NNC(=O)OC)ncnc21 5250607 WLUBGNAASMBHOK-UHFFFAOYSA-N 237.223 -0.076 50 40 BBGB C[C@@H]1/C(=N\NC(N)=O)CC/C1=N\NC(N)=O 257345325 SBBIUCOCPFYFGY-TTZJEUADSA-N 226.240 -0.535 50 40 BBGB CC1(C)O[C@H]2[C@@H](CN(N=O)C(N)=O)OC[C@H]2O1 4972629 VAOQQYFQXZJKNI-QYNIQEEDSA-N 245.235 -0.033 50 40 BBGB C[C@H]1CN(CCC(=O)NN)C[C@@H](C)O1 12504597 WUKPELRUTFEOBC-OCAPTIKFSA-N 201.270 -0.524 50 40 BBGB in-vitro OB(O)c1cnc(OC2CCCC2)cn1 199487095 KFPDBNOQYLJVEX-UHFFFAOYSA-N 208.026 -0.522 50 40 BBGB Cc1cc(C(=O)NN)c(C)cc1C(=O)NN 4281098 ZRAXOOVMJDGJES-UHFFFAOYSA-N 222.248 -0.490 50 40 BBGB biogenic C[C@@H](N)C(=O)NNC(=O)c1ccccc1 49813722 MBYBZARNRCVYGY-SSDOTTSWSA-N 207.233 -0.205 50 40 BBGB CC(=O)OC[C@@]12C=C[C@H](O1)[C@H]1C(=O)OC(=O)[C@@H]12 100227909 PWPCMSHKWATZRS-PRKAOEEVSA-N 238.195 -0.427 50 40 BBGB CS(=O)(=O)O[C@@H]1CS(=O)(=O)C[C@@H]1Cl 3123994 XTUMGACBKKJGFC-CRCLSJGQSA-N 248.709 -0.633 50 40 BBGB C[C@H](NC(=O)Cc1ccccc1)C(=O)NN 5641206 AIVATSUHQJPGDE-QMMMGPOBSA-N 221.260 -0.276 50 40 BBGB Cn1cc(NC(=O)CCl)c(=O)n(C)c1=O 1707896 KNRKZSGFQJBIOL-UHFFFAOYSA-N 231.639 -0.739 50 40 BBGB CN1C(=O)COc2ccc(C(=O)NN)cc21 15019478 MKVBARQXPYDIME-UHFFFAOYSA-N 221.216 -0.355 50 40 BBGB NNC(=O)CNC(=O)c1cccc(F)c1 293872 IJNQVWYRRDRZJB-UHFFFAOYSA-N 211.196 -0.455 50 40 BBGB CO[C@H]1NC(=O)NC(=O)[C@H]1Br 3844479 KTXSGOMXLXTOGA-VVJJHMBFSA-N 223.026 -0.438 50 40 BBGB biogenic CNC(=O)NNC(=S)N1CCCC1 5668867 XAYDEAXASSXAFT-UHFFFAOYSA-N 202.283 -0.199 50 40 BBGB Cc1occc1C(=O)NNS(=O)(=O)N(C)C 4681233 QYUJBFWGHZISJV-UHFFFAOYSA-N 247.276 -0.371 50 40 BBGB C[Si](C)(C)c1ccc(B(O)O)s1 169909571 AQGYVHCUBBYEGM-UHFFFAOYSA-N 200.144 -0.027 50 40 BBGB NNC(=O)/C=C/c1ccc(/C=C/C(=O)NN)cc1 4265696 WFGXSULPSLYFRR-KQQUZDAGSA-N 246.270 -0.307 50 40 BBGB C[C@@H](Cl)C(=O)N[C@@H]1CCS(=O)(=O)C1 8390421 BOQBZSCQKJUSAE-PHDIDXHHSA-N 225.697 -0.083 50 40 BBGB in-vitro Cc1nc(C(=O)N[C@H](C)C(=O)NN)co1 225314927 MHLHKBYTNICNKQ-SCSAIBSYSA-N 212.209 -0.909 50 40 BBGB C[C@@](O)(c1cc(C(=O)NN)no1)C1CC1 12401858 SXEXQKYPNXOOHJ-VIFPVBQESA-N 211.221 -0.104 50 40 BBGB O=C(N[C@H]1CS(=O)(=O)C[C@@H]1Cl)C1CC1 9484868 YIXUHXIONUKCGB-BQBZGAKWSA-N 237.708 -0.083 50 40 BBGB NNC(=O)c1cccc(N2C(=O)C=CC2=O)c1 34516097 DIHHCXVHUDXEKO-UHFFFAOYSA-N 231.211 -0.281 50 40 BBGB N#CCC(=O)NNc1ncnc2[nH]cnc12 16758184 WHRFJMOKWAXNAX-UHFFFAOYSA-N 217.192 -0.290 50 40 BBGB NNC(=O)c1csc(N2CCOCC2)n1 2650201 PYGOQUVVURRPDE-UHFFFAOYSA-N 228.277 -0.417 50 40 BBGB in-vitro CCS(=O)(=O)NNC(=O)c1ccco1 12345963 YFICJRPXZIRUTJ-UHFFFAOYSA-N 218.234 -0.136 50 40 BBGB COC(=O)Cc1ccc(B(O)O)c(F)c1 203369481 ROIQKEVVWLZXFJ-UHFFFAOYSA-N 211.985 -0.779 50 40 BBGB O=C(CO)N/N=C/c1ccc2c(c1)OCO2 4065012 ZPNNDQCIQGRCMZ-NYYWCZLTSA-N 222.200 -0.142 50 40 BBGB C/C(=N/N(CC(=O)O)C(N)=O)c1nonc1C 33674386 DNFJQOZSIAEHHJ-WMZJFQQLSA-N 241.207 -0.433 50 40 BBGB Cc1[nH]c(=O)[nH]c(=O)c1NC(=O)CCl 337039 BPJLEHPOYRPITQ-UHFFFAOYSA-N 217.612 -0.451 50 40 BBGB C=CCNC(=O)C(=O)NN=C1CCN(C)CC1 58176934 ZNRBPQVAGUJRJR-UHFFFAOYSA-N 238.291 -0.514 50 40 BBGB CC[C@H](NC[C@H]1CCCO1)C(=O)NN 22539075 MBYLIXSFMVQKAY-SFYZADRCSA-N 201.270 -0.477 50 40 BBGB O=C(O)[C@@H](O)SS[C@@H](O)C(=O)O 113109328 GFMVYXDDJXOAQL-ZXZARUISSA-N 214.220 -0.826 50 40 BBGB CC(C)OS(=O)(=O)c1ccccc1B(O)O 195882017 XVNAYEAZFBHADI-UHFFFAOYSA-N 244.077 -0.520 50 40 BBGB Nc1nc(C(=O)N/N=C/c2ccccc2O)n[nH]1 45327 YLPKQLINUHHHGV-LFYBBSHMSA-N 246.230 -0.144 50 40 BBGB NNC(=O)Cn1c(=O)oc2ccccc21 26465114 ZYCACVKIZCCXRG-UHFFFAOYSA-N 207.189 -0.416 50 40 BBGB COCC(=O)NNc1ncnc(N)c1[N+](=O)[O-] 35681996 BVZKHBYXMGJISW-UHFFFAOYSA-N 242.195 -0.944 50 40 BBGB Cc1ccc(C(=O)N[C@H](CO)C(=O)NN)cc1 85400258 NDPWMQSKZPDYKX-SECBINFHSA-N 237.259 -0.924 50 40 BBGB O=C(NNC(=O)[C@H]1C[C@@H]1C(=O)O)c1ccncc1 2571133 VXQVIUGZGPPJNP-YUMQZZPRSA-N 249.226 -0.437 50 40 BBGB CCOc1ccc(B(O)O)c(C=O)c1F 169994386 VLMZKIWLAAGVCK-UHFFFAOYSA-N 211.985 -0.283 50 40 BBGB in-vitro NC(=S)NNC(=O)[C@H]1CCCC[C@H]1C(=O)O 358750 CJUFYVVSQAQGNF-NTSWFWBYSA-N 245.304 -0.258 50 40 BBGB NC(=O)C(=O)N/N=C/c1ccc2c(c1)OCO2 3471706 OGRDZKGHZJHMHY-UUILKARUSA-N 235.199 -0.649 50 40 BBGB CCOC(=O)NNC(=O)[C@H](C)S(C)(=O)=O 48069477 OBEJPIYXVGABHF-YFKPBYRVSA-N 238.265 -0.803 50 40 BBGB O=C1NC(=O)[C@H]2[C@H]3O[C@@H]([C@H](Cl)[C@@H]3Cl)[C@H]12 104155876 SWOYNPSWZVMUKW-XCMZKKERSA-N 236.054 -0.129 50 40 BBGB CCn1ncc2c1C[C@@H](C(=O)NN)CC2 575422339 BJDNGCFOYATNLS-ZETCQYMHSA-N 208.265 -0.002 50 40 BBGB COCCCN/C(S)=C(/C#N)C(N)=O 2577630 MZNZEQXMPCASGN-SOFGYWHQSA-N 215.278 -0.237 50 40 BBGB COC(=O)CO/N=C(/C(=O)O)C(=O)CCl 21300304 VKFHPXSFQRCNQW-RMKNXTFCSA-N 237.595 -0.576 50 40 BBGB in-vitro N#C/C(=C/c1ccccc1B(O)O)C(=O)O 195770953 HPQQIHVORKCBLW-YVMONPNESA-N 216.989 -0.642 50 40 BBGB NNC(=O)CCn1cnc2ccccc2c1=O 26893663 KGWUDEQMOPRMMR-UHFFFAOYSA-N 232.243 -0.224 50 40 BBGB COC(=O)[C@@H]1C[C@H](OC(=O)CCl)CN1 42768621 FMGCHSNFZUXZHN-WDSKDSINSA-N 221.640 -0.328 50 40 BBGB Cc1ccc(/C=N/NC(=O)Cn2nnnc2N)o1 547478 DZGOOJLTYUIGBQ-NYYWCZLTSA-N 249.234 -0.693 50 40 BBGB CC1(C)[C@]2(C)CC[C@]1(C(=O)NN)[C@H](O)C2=O 101268951 OGZXDCUCOMZMJZ-AVPPRXQKSA-N 226.276 -0.267 50 40 BBGB NNC(=O)CNc1ccc2c(c1)OCO2 153719 NYDCNKADRCHWOP-UHFFFAOYSA-N 209.205 -0.183 50 40 BBGB NNC(=O)c1ccc(-c2nnn[nH]2)cc1 36962764 CCKNKILAFRZWPA-UHFFFAOYSA-N 204.193 -0.530 50 40 BBGB CCC[C@@]1(/C=N\NC(N)=O)NC(=O)NC1=O 17284507 ZDRAITKQUIPMFR-HDPPJLHVSA-N 227.224 -0.981 50 40 BBGB Nc1ccc(B(O)O)c(C(F)(F)F)c1 204741085 VPALYLNWEMVKFF-UHFFFAOYSA-N 204.944 -0.033 50 40 BBGB NNC(=O)CCSSCCC(=O)NN 32153765 GYQOUZKNOIHPOP-UHFFFAOYSA-N 238.338 -0.872 50 40 BBGB in-vitro OB(O)c1cccc2c1N1CCN2CC1 195806499 XKUCFGLYNIRZNE-UHFFFAOYSA-N 204.038 -0.994 50 40 BBGB O=C1OC(=O)[C@@H]2C[C@H]3C(=O)OC(=O)[C@H]3[C@@H]12 100069459 NLWBEORDOPDUPM-AIHAYLRMSA-N 210.141 -0.978 50 40 BBGB N#C/C(=C/n1ccc(=O)nc1S)C(N)=O 6599323 LAHVLIKAAQJWKW-PLNGDYQASA-N 222.229 -0.618 50 40 BBGB NC(=O)[C@@H]1CCCN(C(=O)CCl)C1 7986289 BIXIPUBTNRBWMM-ZCFIWIBFSA-N 204.657 -0.051 50 40 BBGB in-vitro O=NN(CCF)C(=O)NC1[C@@H](O)CCC[C@H]1O 18099644 RLAKMEUDNKICOY-DHBOJHSNSA-N 249.242 -0.077 50 40 BBGB NNC(=O)c1nnsc1-c1csnn1 1680569 NHZNNJGXCUULDM-UHFFFAOYSA-N 228.262 -0.340 50 40 BBGB NNC(=O)Cc1csc(N2CCOCC2)n1 3885848 GOIUMPOWIPFBAQ-UHFFFAOYSA-N 242.304 -0.488 50 40 BBGB O=C(CCl)NNC(=O)Cn1ccnc1 96511630 VAVVNRRUFGGLRM-UHFFFAOYSA-N 216.628 -0.731 50 40 BBGB NNC(=O)CNC(=O)/C=C/c1ccccc1 5584534 RPOHVKMQCFUVRQ-VOTSOKGWSA-N 219.244 -0.194 50 40 BBGB C[C@H]1CN(C(C)(C)C(=O)NN)C[C@H](C)O1 30769530 YUQIBEJDPYYXQI-YUMQZZPRSA-N 215.297 -0.136 50 40 BBGB CCOC(=O)NNC(=O)c1cccc[n+]1[O-] 44979246 LJTPTRRTUVFABU-UHFFFAOYSA-N 225.204 -0.289 50 40 BBGB CS(=O)(=O)c1ccc(B(O)O)c(Cl)c1 222944718 IDMDXGFABYBAMW-UHFFFAOYSA-N 234.469 -0.577 50 40 BBGB NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])cc1 3230273 PPQZKTSOLRHNFU-VZUCSPMQSA-N 236.187 -0.470 50 40 BBGB CC(=O)NNc1cn[nH]c(=O)c1Cl 95908278 KLZIJUVVAGXCNO-UHFFFAOYSA-N 202.601 -0.114 50 40 BBGB CN1C(=O)[C@H]2C=C[C@@]1(C)[C@@H]1C(=O)OC(=O)[C@H]21 104565428 IWPQPFLLTMQZOM-UWVKOVSDSA-N 221.212 -0.281 50 40 BBGB CCOC(=O)NN/C(=N/O)c1nonc1N 15954270 FFKRHYUZMZUXDY-UHFFFAOYSA-N 230.184 -0.962 50 40 BBGB O=C(NNC(=O)c1nc[nH]n1)c1ccncc1 5731790 RROBWFUTDWFUII-UHFFFAOYSA-N 232.203 -0.726 50 40 BBGB CC(C)[C@@H](NC[C@@H]1CCCO1)C(=O)NN 22539185 CPEJKNGRYICTOV-DTWKUNHWSA-N 215.297 -0.231 50 40 BBGB CC1=NC(=O)[C@H](Br)C(=O)N1 219986472 GZEXBFWUWZIMEU-UHFFFAOYSA-N 205.011 -0.175 50 40 BBGB NCC(CN)CSSCC(CN)CN 584905798 OGESFRDGOCOPRP-UHFFFAOYSA-N 238.426 -0.565 50 40 BBGB COc1cccc(C(=O)NCC(=O)NN)c1 293891 ZBXOEGQUYXAUCQ-UHFFFAOYSA-N 223.232 -0.585 50 40 BBGB C[C@]1(NC(=O)CCl)CCS(=O)(=O)C1 3394956 FFMVOZWDRNWBKN-ZETCQYMHSA-N 225.697 -0.081 50 40 BBGB in-vitro CN1CCN(CCCC(=O)NN)CC1 22123916 IFGCISLLSPSAMD-UHFFFAOYSA-N 200.286 -0.996 50 40 BBGB CC(C)[C@@H](N)C(=O)OC(=O)[C@H](N)CCCCN 104167901 QLBGTVQJMGDMCR-RKDXNWHRSA-N 245.323 -0.504 50 40 BBGB C/C(N)=C(\C#N)C(=O)CSc1nnnn1C 104576061 NOLDPRXTKOIEGI-WAYWQWQTSA-N 238.276 -0.372 50 40 BBGB CN(C)/C=N/NC(=O)c1cccc(N)n1 1772714828 WEVXVHYHWWVHLE-IZZDOVSWSA-N 207.237 -0.102 50 40 BBGB NNC(=O)[C@@H]1CC=C(Cl)C[C@H]1C(=O)NN 270768 PUJGNRWYZYSVMD-PHDIDXHHSA-N 232.671 -0.885 50 40 BBGB CC(=O)NC[C@]12C=C[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12 100396539 PGHHRSUGQVYXDF-SDCKUUTBSA-N 237.211 -0.854 50 40 BBGB N=C(N)NCCSSCCNC(=N)N 2569380 IRMTXMJNHRISQH-UHFFFAOYSA-N 236.370 -0.666 50 40 BBGB Cc1c(C(=O)NN)[n+]([O-])c2ccccc2[n+]1[O-] 2570827 SAAFAQUUYXAZII-UHFFFAOYSA-N 234.215 -0.981 50 40 BBGB in-man Cc1nc(N)[nH]c(=O)c1CC(=O)OCCCl 15979011 DXLAZTAUYKUUGN-UHFFFAOYSA-N 245.666 -0.015 50 40 BBGB COC(=S)N[C@H]1CS(=O)(=O)C[C@H]1Cl 40167604 TWMBNQKXCPQKNP-UHNVWZDZSA-N 243.737 -0.088 50 40 BBGB COc1cc(B(O)O)c(Cl)c(OC)n1 642814384 GXOHPFUKUXAMAU-UHFFFAOYSA-N 217.417 -0.568 50 40 BBGB NC(=S)NNC(=O)[C@H]1CCCC[C@@H]1C(=O)O 4349653 CJUFYVVSQAQGNF-WDSKDSINSA-N 245.304 -0.258 50 40 BBGB COC(=O)/C=C\c1cccc(B(O)O)c1 195759079 DZTWTEGVKAHSGN-WAYWQWQTSA-N 206.006 -0.447 50 40 BBGB CC(C)[C@H](C(=O)NN)N1CCN(C)CC1 22539155 PUFWRRNWVQRIAE-SECBINFHSA-N 214.313 -0.752 50 40 BBGB CC(=O)OC[C@@]12CC[C@H](O1)[C@H]1C(=O)OC(=O)[C@@H]12 100800653 LAGVNFBAOLKZJU-PRKAOEEVSA-N 240.211 -0.203 50 40 BBGB O=C(CCl)NC[C@H]1CCS(=O)(=O)C1 37993137 DDFISWXDPUHHNJ-ZCFIWIBFSA-N 225.697 -0.224 50 40 BBGB in-vitro NNC(=O)CNC(=O)Cc1ccccc1 293870 ZKLDFMOZPAIVHZ-UHFFFAOYSA-N 207.233 -0.665 50 40 BBGB NNC(=O)c1ccc(N2C(=O)C=CC2=O)cc1 15020060 OSPZOWOGIOXJPF-UHFFFAOYSA-N 231.211 -0.281 50 40 BBGB in-vitro NNC(=O)C[C@H](C(=O)NN)c1ccc(F)cc1 57351484 ISPNYNZOASDZGK-QMMMGPOBSA-N 240.238 -0.721 50 40 BBGB CS(=O)(=O)N(CCCl)S(C)(=O)=O 1067843 FEXQJYWKKWKAHW-UHFFFAOYSA-N 235.714 -0.554 50 40 BBGB NNC(=O)Cc1ccc2c(c1)OCCO2 9096130 CPDLYVHYYVHVIP-UHFFFAOYSA-N 208.217 -0.010 50 40 BBGB C[C@H](Cl)C(=O)NCCNS(C)(=O)=O 35797986 OWRKPJIFWZDGPF-YFKPBYRVSA-N 228.701 -0.721 50 40 BBGB COc1ccc(C(=O)N[C@H](C)C(=O)NN)cc1 48513514 ZZZSBSILLSUWFI-SSDOTTSWSA-N 237.259 -0.197 50 40 BBGB O=S1(=O)C[C@@H](Cl)[C@H](S(=O)(=O)O)C1 95955776 AMIJHNIICKCOEM-QWWZWVQMSA-N 234.682 -0.721 50 40 BBGB CCOc1ccc(C(=O)NCC(=O)NN)cc1 4201782 ZRTDNTBQZHIRSS-UHFFFAOYSA-N 237.259 -0.195 50 40 BBGB O=C(CBr)c1ccc(B(O)O)cc1 196800510 BQZTUNUYGFMPBU-UHFFFAOYSA-N 242.865 -0.056 50 40 BBGB CC(C)(C)C(=O)Nc1ccncc1B(O)O 198641061 IJJZKUREBNYZHV-UHFFFAOYSA-N 222.053 -0.254 50 40 BBGB CS(=O)(=O)NC(=O)CBr 1627114 XHHLSUHCWZXRQI-UHFFFAOYSA-N 216.056 -0.543 50 40 BBGB CC1=CC2=C(C=O)C(=O)[C@@](C)(O)[C@@H](O)C2=CO1 13374520 QVMUHZHZYCDMAI-NWDGAFQWSA-N 236.223 -0.006 50 40 BBGB endogenous,in-man Cc1n[nH]c(S[C@@H](C)C(=O)NN)n1 26469493 KHXJKEDWGDVEAF-VKHMYHEASA-N 201.255 -0.416 50 40 BBGB CC(C)=NNC(=O)C(=O)NC[C@@H]1CCCO1 59434314 OARWGDJYMSICJF-QMMMGPOBSA-N 227.264 -0.206 50 40 BBGB Cc1cnc(C(=O)NNC(=O)C2CC2)cn1 68969826 DWNSAPCRMZFMMJ-UHFFFAOYSA-N 220.232 -0.044 50 40 BBGB NNC(=O)CCn1nnc2ccccc21 551302 OYDIPGBEMNGVDQ-UHFFFAOYSA-N 205.221 -0.189 50 40 BBGB NCC(=O)N/N=C\c1ccc([N+](=O)[O-])o1 8580429 VCYCPAXLXHPGQM-WTKPLQERSA-N 212.165 -0.403 50 40 BBGB NNC(=O)C[C@H](NN)c1ccccc1O 19167560 FQTTXNRAGPDLAF-ZETCQYMHSA-N 210.237 -0.723 50 40 BBGB CC(=O)O[C@]1(C)C(=O)OC(=O)[C@@]1(C)OC(C)=O 100226620 XLEMGFVTIBJMJH-NXEZZACHSA-N 244.199 -0.287 50 40 BBGB Nc1nonc1-n1nnc(CO)c1CCl 2272606 FTXAWWUQNGZFGN-UHFFFAOYSA-N 230.615 -0.536 50 40 BBGB O=C1C[C@@H]2CS(=O)(=O)[C@@H](Cl)[C@H]2O1 15634693 DONMOISNWBGVRX-PQLUHFTBSA-N 210.638 -0.089 50 40 BBGB C[C@H](O)[C@H](NC(=O)C(Cl)Cl)C(=O)O 1679401 BXUPXVHJEBBZAB-HRFVKAFMSA-N 230.047 -0.260 50 40 BBGB O=C(O)CCC(=O)NNC(=O)c1ccco1 2779835 HVBLDBICFKNNHH-UHFFFAOYSA-N 226.188 -0.095 50 40 BBGB CC(C)(C)OC(=O)NCCNC(=O)NN 68591912 QATKIPIGZRCTQC-UHFFFAOYSA-N 218.257 -0.316 50 40 BBGB in-vitro O=C1OCC=C1NNC(=O)c1cccnc1 205112 XPAUBFRIYRWNOU-UHFFFAOYSA-N 219.200 -0.243 50 40 BBGB Cc1cc(NN)nc(SCC(=O)NN)n1 1052670 MTCKAOSLHJMVEJ-UHFFFAOYSA-N 228.281 -0.847 50 40 BBGB NC(=O)C(=O)N/N=C/c1ccc(C(=O)O)cc1 3471917 WZJIVZYLZALTJR-LFYBBSHMSA-N 235.199 -0.680 50 40 BBGB O=C1CS/C(=N/NC(=O)c2ccncc2)N1 4376085 GELLGPUDFMBDOD-UHFFFAOYSA-N 236.256 -0.055 50 40 BBGB NNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1 36962686 TYUWMVWYNWMCDP-ZETCQYMHSA-N 211.265 -0.233 50 40 BBGB Cn1nc(CC(=O)NN)c2ccccc2c1=O 130070 CLQZAHMWXIRVRW-UHFFFAOYSA-N 232.243 -0.534 50 40 BBGB O=Cc1cc(B(O)O)ccc1Br 169995326 BHMOILCSUBRDTD-UHFFFAOYSA-N 228.838 -0.059 50 40 BBGB in-vitro CC(=O)NNC(=O)[C@@H](N)Cc1ccc(O)cc1 5602309 YPJNYGZELBCPRQ-JTQLQIEISA-N 237.259 -0.571 50 40 BBGB CCC(=O)N([C@@H]1CCS(=O)(=O)C1)N(C)C 217387348 GIDKFGNXHAYOBE-MRVPVSSYSA-N 234.321 -0.111 50 40 BBGB COc1c(B(O)O)ccnc1C(F)(F)F 238437062 FXYAHADOKNPSRP-UHFFFAOYSA-N 220.943 -0.211 50 40 BBGB C[C@@H](O)[C@@H](NC(=O)C(Cl)Cl)C(=O)O 1679404 BXUPXVHJEBBZAB-PWNYCUMCSA-N 230.047 -0.260 50 40 BBGB CC[C@H](C(=O)NN)N1C[C@H](C)O[C@H](C)C1 22539027 JKYVPQCNYXNBNX-HRDYMLBCSA-N 215.297 -0.136 50 40 BBGB COCCCNC(=O)C(=O)NN=C(C)C 58885630 NZFLSJULGKHCAM-UHFFFAOYSA-N 215.253 -0.349 50 40 BBGB NC(=O)NNC(=O)c1ccc([N+](=O)[O-])cc1 2165134 PKZCWOZBUIFLBT-UHFFFAOYSA-N 224.176 -0.092 50 40 BBGB O[C@@H]1[C@H](O)O[C@H](CCl)[C@H](Cl)[C@@H]1O 5063527 ZIBMGOYQTGGDCE-QBFJYBIGSA-N 217.048 -0.728 50 40 BBGB COc1ccc(NC(=O)C(=O)NN)cc1OC 2786874 RRJVBBXBFYDLOE-UHFFFAOYSA-N 239.231 -0.368 50 40 BBGB CC1(C)C(=O)Nc2cc(B(O)O)ccc21 230486664 ZNKABIPXUSXBMR-UHFFFAOYSA-N 205.022 -0.404 50 40 BBGB CC(=O)NNC(=O)CCn1nnc2ccccc21 419404 IBVHRRLJKLXERE-UHFFFAOYSA-N 247.258 -0.011 50 40 BBGB C[C@@H](Cl)C(=O)N[C@H]1CCS(=O)(=O)C1 8390425 BOQBZSCQKJUSAE-RITPCOANSA-N 225.697 -0.083 50 40 BBGB in-vitro C[C@H](Cl)C(=O)N1CCNC(=O)[C@H]1C 82475720 VSOUXLSUYSPYHH-NTSWFWBYSA-N 204.657 -0.039 50 40 BBGB O=C(Cc1nnn[nH]1)N/N=C/c1ccccc1 75279684 ZQHIVLURVSMZDO-YRNVUSSQSA-N 230.231 -0.108 50 40 BBGB CC[C@@H](C(=O)NN)N1CCN(C)CC1 22539045 UQCAOPXBBSQXHP-QMMMGPOBSA-N 200.286 -0.998 50 40 BBGB CN1CCN(C)[C@H](CNC(=O)CCl)C1 82669098 JKSOUYHFNUFWGP-MRVPVSSYSA-N 219.716 -0.413 50 40 BBGB NNC(=O)C=Cc1ccc(C=CC(=O)NN)cc1 2049238513 WFGXSULPSLYFRR-UHFFFAOYSA-N 246.270 -0.307 50 40 BBGB O=C(NN(CCO)CCO)c1ccccc1 1690922 WITZPQZQJBILQV-UHFFFAOYSA-N 224.260 -0.382 50 40 BBGB O=C1C[C@@H]2CS(=O)(=O)[C@@H](Cl)[C@@H]2O1 5494933 DONMOISNWBGVRX-UYFOZJQFSA-N 210.638 -0.089 50 40 BBGB C/C(=N\NC(=O)C(N)=O)c1cc(F)ccc1O 102980263 ZCAWUMGYCGNRNJ-WLRTZDKTSA-N 239.206 -0.143 50 40 BBGB Nc1nc(C(F)(F)F)ccc1B(O)O 238624016 XEBIKGQZTZFWPV-UHFFFAOYSA-N 205.932 -0.638 50 40 BBGB CN(C)NC(=O)C[C@@H](C(=O)O)n1ccnc1 36136857 NTDGNQPSGKSDNT-ZETCQYMHSA-N 226.236 -0.508 50 40 BBGB O=C1C[C@H]2[C@@H]3C[C@@H](C(=O)OC3=O)[C@H]2C(=O)O1 100070496 QVEIRZNRYOJFCL-HHJANIIPSA-N 224.168 -0.588 50 40 BBGB C[C@@H](Cl)C(=O)N1CCS(=O)(=O)CC1 36161972 BRWFTWQLXXUNRW-ZCFIWIBFSA-N 225.697 -0.129 50 40 BBGB NC(=O)C(=O)N/N=C/c1ccc(O)c(O)c1 3220082 KPZFYMFIVMWDHH-NYYWCZLTSA-N 223.188 -0.967 50 40 BBGB Cc1nc(N)cc(SCC(=O)NN)n1 223463129 HXCDAFZIVZBTBS-UHFFFAOYSA-N 213.266 -0.551 50 40 BBGB CO[C@H]1NC(=O)NC(=O)[C@@H]1Br 3844481 KTXSGOMXLXTOGA-ZAFYKAAXSA-N 223.026 -0.438 50 40 BBGB biogenic N=C(N)NNC(=O)[C@H]1COc2ccccc2O1 12062771 NAKKPSKNBAYZHO-MRVPVSSYSA-N 236.231 -0.659 50 40 BBGB C[C@H](NC(=O)OC(C)(C)C)C(=O)NN 34245035 FRNDCHOMCRLCJX-YFKPBYRVSA-N 203.242 -0.111 50 40 BBGB O=C1OC(=O)[C@H]2[C@@H]1C[C@H]1C(=O)OC(=O)[C@@H]21 95738310 NLWBEORDOPDUPM-VERZDPOYSA-N 210.141 -0.978 50 40 BBGB CCOC(=O)CC(=O)N/N=C(\C)C(=O)OCC 5179648 YBHMAEZMQIPGJT-YRNVUSSQSA-N 244.247 -0.005 50 40 BBGB NC(=O)NN=C1C=CC(=NNC(N)=O)C=C1 6512562 WOACSQFRRZBYMF-UHFFFAOYSA-N 222.208 -0.839 50 40 BBGB NNC(=O)[C@@H]1CS[C@H](C(F)F)CC(=O)N1 225807023 QUGOQOIMHSVADS-IMJSIDKUSA-N 239.247 -0.768 50 40 BBGB CC[C@H](NC[C@@H]1CCCO1)C(=O)NN 22539070 MBYLIXSFMVQKAY-YUMQZZPRSA-N 201.270 -0.477 50 40 BBGB NC(=O)C(=O)NNC(=O)NC1CCCCC1 2733664 DROPUNHSHJOMCJ-UHFFFAOYSA-N 228.252 -0.865 50 40 BBGB CNC(=O)C(=O)N/N=C/c1ccccc1 4269218 MXWBUEOGSZFILL-KPKJPENVSA-N 205.217 -0.117 50 40 BBGB CC1(C)CC(=O)C/C(=N\NC(=O)C(N)=O)C1 103455012 HPSWHKYQPSCFBI-WUXMJOGZSA-N 225.248 -0.277 50 40 BBGB C[Si](C)(C)C#Cc1cncc(B(O)O)c1 206055986 JSZRPSQCJHLBCQ-UHFFFAOYSA-N 219.125 -0.010 50 40 BBGB NNC(=O)/C=C\c1ccc(/C=C/C(=O)NN)cc1 13402636 WFGXSULPSLYFRR-CGXWXWIYSA-N 246.270 -0.307 50 40 BBGB C/C(N)=C(\C#N)C(=O)COC(=O)c1cnccn1 104499538 YRLQZSAZXXPKQV-FPLPWBNLSA-N 246.226 -0.041 50 40 BBGB NNC(=O)C[S@@](=O)Cn1cc(Cl)cn1 12357661 HKCAUPCCXPLXDZ-AWEZNQCLSA-N 236.684 -0.767 50 40 BBGB NC(=S)NNC(=O)[C@@H]1CCCC[C@H]1C(=O)O 206207 CJUFYVVSQAQGNF-PHDIDXHHSA-N 245.304 -0.258 50 40 BBGB C[C@@H](Cl)C(=O)N[C@@H](CCC(N)=O)C(=O)O 39953761 JAKFXLPGGKWCLJ-UHNVWZDZSA-N 236.655 -0.551 50 40 BBGB Cn1nc(C#N)c2cc(B(O)O)ccc21 575599550 LWTDIXTVIIYHLT-UHFFFAOYSA-N 200.994 -0.875 50 40 BBGB CCC[C@H](O)[C@H](NC(=O)CCl)C(=O)O 1680240 FRPZIFQAOIMHIS-FSPLSTOPSA-N 223.656 -0.044 50 40 BBGB COC(=O)C1(c2ccc(B(O)O)c(F)c2)CC1 203369467 PPWRYKQKFDSYSP-UHFFFAOYSA-N 238.023 -0.290 50 40 BBGB C[C@H]1CN([C@H](C)C(=O)NN)C[C@H](C)O1 216252112 VSOSMSKWBNAKRA-BIIVOSGPSA-N 201.270 -0.526 50 40 BBGB NNC(=O)c1cncn1C[C@@H]1CCCO1 225320611 IDSZPFXGNQFYSI-ZETCQYMHSA-N 210.237 -0.334 50 40 BBGB C[C@H]1Oc2ccccc2N(CC(=O)NN)C1=O 19988057 OKVANBJGPODAQP-SSDOTTSWSA-N 235.243 -0.210 50 40 BBGB NC(=O)C(=O)N/N=C/[C@H]1C[C@H]2C=C[C@H]1C2 230147121 KMJNVKICEWNDHD-DRCBFUCWSA-N 207.233 -0.214 50 40 BBGB C[C@@H]1NC(=O)NC(=O)[C@@H]1Br 1676545 YNKXBXZKSWQILN-STHAYSLISA-N 207.027 -0.022 50 40 BBGB N#C/C(=C(\N)N1CCOCC1)N1CCOCC1 1588393 PDMROBRLHMYGMH-KHPPLWFESA-N 238.291 -0.698 50 40 BBGB O=c1ccn(CCBr)c(=O)[nH]1 4785827 GLESWWBHBSDOLZ-UHFFFAOYSA-N 219.038 -0.069 50 40 BBGB O=C(Cc1nnn[nH]1)N/N=C/c1cccnc1 18193447 RTGHCRDPBSDEAT-IZZDOVSWSA-N 231.219 -0.713 50 40 BBGB CC(=O)OC[C@]12C=C[C@@H](O1)[C@H]1C(=O)OC(=O)[C@@H]12 100227904 PWPCMSHKWATZRS-NKIIXMILSA-N 238.195 -0.427 50 40 BBGB COC(=O)/C=C\c1ccc(B(O)O)cc1 195759082 BIKAXBPCHWDATP-DAXSKMNVSA-N 206.006 -0.447 50 40 BBGB O=C(CBr)c1c[nH]c(=O)[nH]c1=O 1668470 DGMCKJPPFSDVCN-UHFFFAOYSA-N 233.021 -0.359 50 40 BBGB CC[C@](C)(C(=O)NN)N1CCOCC1 22123771 IUCJOFGASQNZAS-SECBINFHSA-N 201.270 -0.523 50 40 BBGB COC(=S)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 40167599 TWMBNQKXCPQKNP-CRCLSJGQSA-N 243.737 -0.088 50 40 BBGB O=C1N[C@@H](C2CCS(=O)(=O)CC2)C(=O)O1 1772714737 OPKIAEZFCNGYRW-LURJTMIESA-N 233.245 -0.554 50 40 BBGB N#C[C@]12CC(C=O)=C(N)[C@@]1(C#N)CC(C=O)=C2N 1647979 QHFQDPOTWPBWAH-RYUDHWBXSA-N 242.238 -0.363 50 40 BBGB CO[C@H]1[C@@H](F)C(=O)C[C@H]2C(=O)OC(=O)[C@H]21 100645426 FFYQNSULPIZGAL-XYXSHXKPSA-N 216.164 -0.372 50 40 BBGB NNC(=O)CNC(=O)c1ccccc1O 293884 SFBAHKDEWQYIRX-UHFFFAOYSA-N 209.205 -0.888 50 40 BBGB CN1C(=O)[C@H]2C=C[C@]1(C)[C@H]1C(=O)OC(=O)[C@H]21 8398342 IWPQPFLLTMQZOM-ZSJKCOSDSA-N 221.212 -0.281 50 40 BBGB CC(C)[C@@H](N)C(=O)OC(=O)[C@@H](N)CCCCN 104167911 QLBGTVQJMGDMCR-DTWKUNHWSA-N 245.323 -0.504 50 40 BBGB NC(=O)C(=O)N/N=C/c1cccc(O)c1O 3251354 VXBHZAMXDSJOLF-NYYWCZLTSA-N 223.188 -0.967 50 40 BBGB Cn1ccc(C(=O)NNC(=O)CCC(=O)O)n1 4178054 GMSFQUNBGCKPCH-UHFFFAOYSA-N 240.219 -0.954 50 40 BBGB O=C(NNC(=O)c1cnccn1)c1ccccn1 30857464 OIPLXCQDGOEELM-UHFFFAOYSA-N 243.226 -0.054 50 40 BBGB COc1ccc(B(O)O)c(C(F)(F)F)n1 238429700 BXNHLKAGWMOLGN-UHFFFAOYSA-N 220.943 -0.211 50 40 BBGB O=C(O)Cc1[nH]c(=O)[nH]c(=O)c1CCl 1642474 ZUGRFXANMXNOJX-UHFFFAOYSA-N 218.596 -0.571 50 40 BBGB O=C(NNCNNC(=O)C1CC1)C1CC1 1698959 XWXAXZLKOWKPQV-UHFFFAOYSA-N 212.253 -0.995 50 40 BBGB CC[C@](C)(C(=O)NN)N1CCN(C)CC1 22123794 WIXYEAVIFMKORC-SNVBAGLBSA-N 214.313 -0.608 50 40 BBGB NNC(=O)c1ccc(CN2CCOCC2)o1 19904995 MDFYHWURTVSXCV-UHFFFAOYSA-N 225.248 -0.285 50 40 BBGB CCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 9305207 SEZGBYLTSMNHRC-WDSKDSINSA-N 225.697 -0.083 50 40 BBGB C[C@H](Cl)C(=O)N1CCS(=O)(=O)CC1 36161969 BRWFTWQLXXUNRW-LURJTMIESA-N 225.697 -0.129 50 40 BBGB CNC(=S)NNC(=O)c1cn(C)nc1C 13554907 UOBYJEAENDISOH-UHFFFAOYSA-N 227.293 -0.533 50 40 BBGB CC(C)[C@H](NC(=O)c1cccnc1)C(=O)NN 67321363 PRVNJHLLYHOJKR-VIFPVBQESA-N 236.275 -0.174 50 40 BBGB O=C1OC(=O)[C@H]2[C@H]1[C@H]1CC[C@@]2(C2OCCO2)O1 104152492 OZDFFVFBEAMTHZ-OJKLQORTSA-N 240.211 -0.394 50 40 BBGB N#C/C(=C(/N)N1CCOCC1)N1CCOCC1 104239503 PDMROBRLHMYGMH-ZHACJKMWSA-N 238.291 -0.698 50 40 BBGB COCOc1c(F)ccc(F)c1B(O)O 1083800016 QCWDFKKSZPFIDR-UHFFFAOYSA-N 217.964 -0.373 50 40 BBGB NNC(=O)Cn1c(-c2ccccc2)noc1=O 5604613 JAAMJGCATZGZGX-UHFFFAOYSA-N 234.215 -0.507 50 40 BBGB Cc1nnc2[nH]c(NC(=O)CCl)nn2c1=O 100128273 AYDUOJTYALVBSJ-UHFFFAOYSA-N 242.626 -0.702 50 40 BBGB OB(O)c1ccnc(C(F)(F)F)c1F 238629861 WNZKMQKVWZYROZ-UHFFFAOYSA-N 208.907 -0.081 50 40 BBGB NC(=O)N(CCO)/N=C\c1ccc([N+](=O)[O-])o1 8580432 FJVAAURIDNIYAE-YHYXMXQVSA-N 242.191 -0.105 50 40 BBGB O=C1OC(=O)[C@@H]2C[C@H]3C(=O)OC(=O)[C@@H]3[C@@H]12 100069457 NLWBEORDOPDUPM-MBMOQRBOSA-N 210.141 -0.978 50 40 BBGB CSc1nc(N)cc(SCC(=O)NN)n1 223463715 GBHZXNQMYJWQCT-UHFFFAOYSA-N 245.333 -0.137 50 40 BBGB O[C@@H]1[C@@H](Br)C=C[C@@H](O)[C@H]1O 4293868 SUCAFEYLYXXTPF-SLPGGIOYSA-N 209.039 -0.598 50 40 BBGB in-vitro CN1C2=CC(=O)/C(=N\NC(N)=O)C=C2C[C@@H]1O 20230313 PAMAFHWPAJOJTP-TXEUWIOXSA-N 236.231 -0.942 50 40 BBGB CN(C)/C=N\NC(=O)/C(C#N)=C/N(C)C 31853823 DFYPNSKXRDMLHF-VJUDZZRDSA-N 209.253 -0.423 50 40 BBGB CNC(=O)Cn1cc(NC(=O)CCl)cn1 37654292 ZTIOYSXHZJPUTH-UHFFFAOYSA-N 230.655 -0.194 50 40 BBGB in-vitro Cc1cc(C)n(CC(=O)NN)c(=O)c1C#N 12446008 ZILDSKILMCRIDC-UHFFFAOYSA-N 220.232 -0.673 50 40 BBGB COC(=O)CC/C(=N/NC(N)=O)C(=O)OC 16189736 FPNMXJDALLRGCD-YHYXMXQVSA-N 231.208 -0.863 50 40 BBGB NNC(=O)C(=O)/N=C/c1ccc([N+](=O)[O-])o1 18177455 UZDCFJHERPAXHP-YCRREMRBSA-N 226.148 -0.877 50 40 BBGB O=P(O)(O)C(Cl)P(=O)(O)O 59479133 FVXIZAQSPMLAMD-UHFFFAOYSA-N 210.446 -0.136 50 40 BBGB in-vitro O=C(NNCS(=O)(=O)O)c1ccncc1 3872958 GQZQCROBCYNTMU-UHFFFAOYSA-N 231.233 -0.839 50 40 BBGB in-man NC(=O)C(=O)N/N=C/[C@H]1C[C@H]2C=C[C@@H]1C2 5725727 KMJNVKICEWNDHD-VKIUDITISA-N 207.233 -0.214 50 40 BBGB NNC(=O)C(=O)NCCc1ccccc1 15014093 PTSQGZUDIYLJJE-UHFFFAOYSA-N 207.233 -0.665 50 40 BBGB C[C@H]1CN([C@@H](C)C(=O)NN)C[C@@H](C)O1 30769472 VSOSMSKWBNAKRA-RNJXMRFFSA-N 201.270 -0.526 50 40 BBGB Cc1ccc(C(=O)N[C@@H](CO)C(=O)NN)cc1 85400255 NDPWMQSKZPDYKX-VIFPVBQESA-N 237.259 -0.924 50 40 BBGB O=C1Cc2cccc(O)c(=O)c2C(=O)O1 100367329 VMCLBFAULWCFFW-UHFFFAOYSA-N 206.153 -0.008 50 40 BBGB C=CCNC(=S)N/C=C(\C#N)C(N)=O 102967188 DYCKHRLWWQEWOV-AATRIKPKSA-N 210.262 -0.471 50 40 BBGB O=C1NC(=O)[C@@H]2[C@H]1[C@H]1O[C@H]2[C@@H](Cl)[C@H]1Cl 104155867 SWOYNPSWZVMUKW-XJTPDSDZSA-N 236.054 -0.129 50 40 BBGB CC(=O)O[C@@]1(C)C(=O)OC(=O)[C@]1(C)OC(C)=O 100226628 XLEMGFVTIBJMJH-UWVGGRQHSA-N 244.199 -0.287 50 40 BBGB NNC(=O)C1CC2=C(C1)CC(C(=O)NN)C2 1709090 YCIKXLFGDVGARE-UHFFFAOYSA-N 224.264 -0.917 50 40 BBGB O=C(NNC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])C1CC1 44278759 AEQGVIPKPMJMAG-PHDIDXHHSA-N 213.193 -0.791 50 40 BBGB CC(=O)O[C@]1(C)C(=O)OC(=O)[C@]1(C)OC(C)=O 100226623 XLEMGFVTIBJMJH-AOOOYVTPSA-N 244.199 -0.287 50 40 BBGB NNC(=O)C(=O)Nc1ccc2c(c1)OCO2 2787471 AYYFRBPVEVPCIA-UHFFFAOYSA-N 223.188 -0.656 50 40 BBGB N=C(NNC(=O)c1ccccc1)N[N+](=O)[O-] 3037843 IKZJEXMARUNKLU-UHFFFAOYSA-N 223.192 -0.363 50 40 BBGB O=C(NNC(=O)C1CC1)c1cccc[n+]1[O-] 44872332 LEPCAFGBCZIZME-UHFFFAOYSA-N 221.216 -0.509 50 40 BBGB NNC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 3287168 XKQKCGDIIVQYKP-UHFFFAOYSA-N 249.679 -0.409 50 40 BBGB COC(=O)[C@@H]1CC(=O)NN(C(=O)CCl)C1 4002074 FAJFZYQBNQJTSV-RXMQYKEDSA-N 234.639 -0.722 50 40 BBGB NNC(=O)c1[nH]cnc1C(=O)Nc1ccccn1 6694602 JRPSMMVOCVGVPN-UHFFFAOYSA-N 246.230 -0.340 50 40 BBGB Cc1cc(O)nc(NNC(=O)CC#N)n1 1888930614 ZVJLJPZFRUJXGS-UHFFFAOYSA-N 207.193 -0.153 50 40 BBGB O=S1(=O)CC[C@H](O)[C@@H]1Br 64870389 QSDYCRURVQRGJL-IUYQGCFVSA-N 215.068 -0.113 50 40 BBGB CCC[C@H](NC[C@@H]1CCCO1)C(=O)NN 22123682 ULFGPWPVJJAMPG-IUCAKERBSA-N 215.297 -0.086 50 40 BBGB CC(=O)NNC(=O)[C@H](N)Cc1ccccc1 2043792 YHNWFXPQMCYRGR-SNVBAGLBSA-N 221.260 -0.276 50 40 BBGB O=C1OC(=O)[C@H]2[C@H]1[C@H]1CC[C@]2(C2OCCO2)O1 104152495 OZDFFVFBEAMTHZ-BPCTXRNPSA-N 240.211 -0.394 50 40 BBGB C[C@H](O)[C@@H](NC(=O)C(Cl)Cl)C(=O)O 1679403 BXUPXVHJEBBZAB-STHAYSLISA-N 230.047 -0.260 50 40 BBGB COc1ccccc1/C=C/C(=O)NCC(=O)NN 72333609 KHOFFXQOBCMTKO-VOTSOKGWSA-N 249.270 -0.186 50 40 BBGB OB(O)c1ccc(Br)c(O)c1 238619910 CJZSBTMJFVLOFA-UHFFFAOYSA-N 216.827 -0.166 50 40 BBGB in-vitro NNC(=O)CSc1ncnc2nc[nH]c12 5005024 HYSYTVDBONGUGM-UHFFFAOYSA-N 224.249 -0.565 50 40 BBGB NC(=O)N/N=C1\CC[C@@H](O)C[C@@H]1CC(=O)O 13099525 GFUGHMNSMAXSJC-HULYUXIFSA-N 229.236 -0.354 50 40 BBGB in-vitro NNC(=O)Cc1nnc(-c2ccncc2)o1 67341902 PKFBDTUUZZMVNY-UHFFFAOYSA-N 219.204 -0.336 50 40 BBGB CCC12CN3CCN(CC(C3)[C@@]1(O)C#N)C2 103150963 WDUUQKNNHNPIST-MCIGGMRASA-N 221.304 -0.102 50 40 BBGB NNC(=O)C(=O)/N=C\c1ccc([N+](=O)[O-])o1 104364547 UZDCFJHERPAXHP-OQFOIZHKSA-N 226.148 -0.877 50 40 BBGB CN(CC(=O)NC1CC1)C(=O)CCl 4206863 RBLPABABZSZJAX-UHFFFAOYSA-N 204.657 -0.038 50 40 BBGB COC(=O)CNC(=O)NNC(=O)OC(C)(C)C 72233463 AUOVKSCVGWPNEJ-UHFFFAOYSA-N 247.251 -0.102 50 40 BBGB NNC(=O)Cc1nnc2ccccc2n1 6118708 JNIDVVHLNBPODI-UHFFFAOYSA-N 203.205 -0.443 50 40 BBGB O=c1[nH]c2c(c(=O)[nH]1)C[C@H](CBr)O2 16138226 DBYFRPAEWWABCB-GSVOUGTGSA-N 247.048 -0.238 50 40 BBGB CCC[C@@H](C(=O)NN)N1CCN(C)CC1 22123644 SLTMXQCFDYDPCF-VIFPVBQESA-N 214.313 -0.608 50 40 BBGB OB(O)c1cnc(N2CCC(F)CC2)nc1 169747360 SEHHNFWMKPRNMS-UHFFFAOYSA-N 225.032 -0.905 50 40 BBGB COCOc1ccc(B(O)O)c(F)c1F 196799633 PBBVVGBVIFTNIB-UHFFFAOYSA-N 217.964 -0.373 50 40 BBGB Cn1ccc(-c2ccc(B(O)O)cn2)n1 199613804 WDINQMFWTDREEG-UHFFFAOYSA-N 203.010 -0.838 50 40 BBGB CNC(=S)NNC(=O)c1ccccn1 173308 QTMHAQOYMWEYES-UHFFFAOYSA-N 210.262 -0.180 50 40 BBGB O=C1NC(=O)[C@@H]2[C@H]1[C@H]1O[C@H]2[C@H](Cl)[C@@H]1Cl 104155872 SWOYNPSWZVMUKW-XJQRDMAOSA-N 236.054 -0.129 50 40 BBGB Cc1ccccc1/C=N/NC(=O)C(N)=O 3471969 FBGKWPQARBYDOR-WUXMJOGZSA-N 205.217 -0.070 50 40 BBGB C[C@H](N)C(=O)NNC(=O)c1ccccc1 49813720 MBYBZARNRCVYGY-ZETCQYMHSA-N 207.233 -0.205 50 40 BBGB CC[C@@]1(CCC(=O)NN)C(=O)NN=C1C 4646184 XAHIRHXPECZCIL-VIFPVBQESA-N 212.253 -0.341 50 40 BBGB NNC(=O)C1CCN(c2ncccn2)CC1 4294137 QQRGLVPMUICLKY-UHFFFAOYSA-N 221.264 -0.317 50 40 BBGB in-vitro CNC(=O)N/N=C\C(C)=N/NC(=O)NC 104125204 GXJIUIWTRPJLCY-GGXLTUIBSA-N 214.229 -0.794 50 40 BBGB O=C(NNC(=O)[C@@H]1C[C@@H]1C(=O)O)c1ccncc1 5521999 VXQVIUGZGPPJNP-SFYZADRCSA-N 249.226 -0.437 50 40 BBGB NNC(=O)[C@@H]1CC(c2cccnc2)=NO1 6221951 AGYQCOLGPRZZSV-QMMMGPOBSA-N 206.205 -0.436 50 40 BBGB O=C1C[C@H]2CS(=O)(=O)[C@@H](Cl)[C@@H]2O1 5494949 DONMOISNWBGVRX-OTWZMJIISA-N 210.638 -0.089 50 40 BBGB COC(=O)[C@H]1CCc2cc(B(O)O)ccc2O1 2325695962 OTXOZSQFICICQW-SNVBAGLBSA-N 236.032 -0.767 50 40 BBGB COC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 3065296 OGMYJBKGYCROSY-WHFBIAKZSA-N 227.669 -0.253 50 40 BBGB CC1(C)O[C@H]2[C@H](CN(N=O)C(N)=O)OC[C@H]2O1 4972631 VAOQQYFQXZJKNI-XVMARJQXSA-N 245.235 -0.033 50 40 BBGB NNC(=O)C[C@@H](C(=O)NN)c1ccccc1 57351464 RLGAGOVLKPWVPY-MRVPVSSYSA-N 222.248 -0.860 50 40 BBGB C1C[C@@H]([C@H]2OCO[C@@H]3COCO[C@H]23)OO1 104364679 OGRJPUHBCAPYKU-KDXUFGMBSA-N 218.205 -0.179 50 40 BBGB CC12CN3CN(C1)CC(C)(C3)C2(O)C#N 97949470 VYJRIHGXTFDRRG-UHFFFAOYSA-N 207.277 -0.144 50 40 BBGB OC1(O)CC[C@]1(O)OCCBr 1711180 CCGRCKMMNKJHKB-LURJTMIESA-N 227.054 -0.439 50 40 BBGB CC(=O)NNC(=O)c1ccc(O)cc1O 5480947 MTNBUDDRDRMGQD-UHFFFAOYSA-N 210.189 -0.121 50 40 BBGB N#CCC(=O)NNC(=O)c1ccccn1 5605177 GJLWUWRQOTYJIH-UHFFFAOYSA-N 204.189 -0.244 50 40 BBGB NNC(=O)Cn1cnc2ccccc2c1=O 141051 MXSZYGWXPMKCBG-UHFFFAOYSA-N 218.216 -0.614 50 40 BBGB COCCNC(=S)NNC(=O)CC#N 7062194 WKUQVGWNIOAAAM-UHFFFAOYSA-N 216.266 -0.958 50 40 BBGB COCOc1ccc(C)c(F)c1B(O)O 1083800046 VRXCBKRMKAVNQD-UHFFFAOYSA-N 214.001 -0.203 50 40 BBGB NC(=O)C(=O)NNC(=S)Nc1ccccc1 6257955 KCQGHLJDDUZARS-UHFFFAOYSA-N 238.272 -0.511 50 40 BBGB C[C@@H](NC(=O)OC(C)(C)C)C(=O)NN 34245036 FRNDCHOMCRLCJX-RXMQYKEDSA-N 203.242 -0.111 50 40 BBGB O=C(NNc1c[nH]c(=O)[nH]c1=O)c1ccccc1 32502279 PTAHIOWFRLCMKP-UHFFFAOYSA-N 246.226 -0.180 50 40 BBGB NNC(=O)C1=NN(c2ccccc2)C(=O)C1 4578760 DITKFGSJTHKTSO-UHFFFAOYSA-N 218.216 -0.231 50 40 BBGB CN1C(=O)[C@H]2C=C[C@@]1(C)[C@H]1C(=O)OC(=O)[C@H]21 102800927 IWPQPFLLTMQZOM-LLVCWYDASA-N 221.212 -0.281 50 40 BBGB COC(=O)CCN(C(=O)CC(C)=O)N(C)C 5377977 UXMCYTWGRFDQDI-UHFFFAOYSA-N 230.264 -0.166 50 40 BBGB Cc1ccc(/C=N/NC(=O)C(N)=O)s1 3575409 AEWOJKXCWAPCQY-ONNFQVAWSA-N 211.246 -0.008 50 40 BBGB C[C@H]1CN(CCCC(=O)NN)C[C@H](C)O1 22123912 HRBGWGHXLSKQTO-IUCAKERBSA-N 215.297 -0.134 50 40 BBGB CCNC(=S)NNC(=O)Cn1cc(C)cn1 2793255 AZRHNHULQBWSEN-UHFFFAOYSA-N 241.320 -0.293 50 40 BBGB NNC(=O)c1ccc(Cn2cnc(N)n2)cc1 4602165 CIGRLZTYCSEVCJ-UHFFFAOYSA-N 232.247 -0.488 50 40 BBGB CC1=C(C#N)C(=O)NC(=O)/C1=C\Nn1cnnc1 16694151 RYOLRYOTZZYNOJ-BAQGIRSFSA-N 244.214 -0.798 50 40 BBGB NNC(=O)CNC(=O)CCc1ccccc1 5602993 KDKAAXCRHKSWOD-UHFFFAOYSA-N 221.260 -0.275 50 40 BBGB N#CCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 9546958 NNYBRHRSTCXCNT-NTSWFWBYSA-N 236.680 -0.579 50 40 BBGB NC(=O)C(=O)N/N=C/[C@@H]1C[C@H]2C=C[C@@H]1C2 5725729 KMJNVKICEWNDHD-CAJFECPASA-N 207.233 -0.214 50 40 BBGB NNC(=O)CNC(=O)Nc1ccc(F)cc1 397594 WUKXFKSILHTLOX-UHFFFAOYSA-N 226.211 -0.063 50 40 BBGB CN(C)S(=O)(=O)c1ccc(C(=O)NN)cc1 4076422 CDZVKMSWTZLDSB-UHFFFAOYSA-N 243.288 -0.460 50 40 BBGB CCOC(=O)c1cnn(C(C)(C)C)c1B(O)O 200598018 KIIJPBVXUOTODK-UHFFFAOYSA-N 240.068 -0.505 50 40 BBGB CCCC[C@@]1(/C=N/NC(N)=O)NC(=O)NC1=O 1602411 DGVNHJQSVVEVBY-WUFUFFIZSA-N 241.251 -0.591 50 40 BBGB CC(=O)OC[C@]12CC[C@@H](O1)[C@H]1C(=O)OC(=O)[C@@H]12 100800652 LAGVNFBAOLKZJU-NKIIXMILSA-N 240.211 -0.203 50 40 BBGB O=C1OC(=O)[C@@H]2C3C=CC([C@@H]12)[C@H]1C(=O)OC(=O)[C@H]31 95735990 XLOGCGOPKPCECW-MPFSFXOMSA-N 248.190 -0.566 50 40 BBGB CC(=O)NN[C@@]1(C)CC(C)=NN1C(C)=O 5296623 ZGYAVDMPVZAWJK-SECBINFHSA-N 212.253 -0.029 50 40 BBGB Cn1nnc(N2C[C@H](C(=O)Cl)CC2=O)n1 45887882 DCTCQTMBHZISLW-SCSAIBSYSA-N 229.627 -0.672 50 40 BBGB OB(O)c1cc(F)cnc1Br 199347890 HIAFOMLXADHCGO-UHFFFAOYSA-N 219.806 -0.337 50 40 BBGB N#CCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl 9546948 NNYBRHRSTCXCNT-RITPCOANSA-N 236.680 -0.579 50 40 BBGB O=C(c1ccc(B(O)O)cc1)N1CCC1 169983858 UZBJPDDOQVVNMF-UHFFFAOYSA-N 205.022 -0.788 50 40 BBGB CCOC(=O)CNC(=O)NNC(=O)OCC 1558397 LOJNFZOFZXRJLQ-UHFFFAOYSA-N 233.224 -0.490 50 40 BBGB Cn1c(=O)[nH]c(=O)c2[nH]c(CCl)nc21 105859881 JPKHSDLGRNLBQR-UHFFFAOYSA-N 214.612 -0.311 50 40 BBGB COCOc1c(C)ccc(F)c1B(O)O 1083800008 PSJHUIVSSNLYHO-UHFFFAOYSA-N 214.001 -0.203 50 40 BBGB NNC(=O)Cc1nc2ccccc2[nH]c1=O 9680406 GJZNGOQUHOTIJB-UHFFFAOYSA-N 218.216 -0.545 50 40 BBGB CCS(=O)(=O)NNC(=O)c1ccncc1 45929128 DQAPHZFQKPORFE-UHFFFAOYSA-N 229.261 -0.334 50 40 BBGB Cc1ccccc1C(=O)NCC(=O)NN 4201780 VJJDPOBMTAFWSX-UHFFFAOYSA-N 207.233 -0.285 50 40 BBGB CC[C@H](C(=O)NN)N1C[C@H](C)O[C@@H](C)C1 22539035 JKYVPQCNYXNBNX-XHNCKOQMSA-N 215.297 -0.136 50 40 BBGB CC[C@@H](NC[C@@H]1CCCO1)C(=O)NN 22539067 MBYLIXSFMVQKAY-JGVFFNPUSA-N 201.270 -0.477 50 40 BBGB CC[C@@](C)(NC[C@@H]1CCCO1)C(=O)NN 22123832 APIZFAQMUVMEAR-WCBMZHEXSA-N 215.297 -0.086 50 40 BBGB C[C@H]1CN(CCCC(=O)NN)C[C@@H](C)O1 22123906 HRBGWGHXLSKQTO-DTORHVGOSA-N 215.297 -0.134 50 40 BBGB COCOc1ccc(B(O)O)c(OC)c1 195826440 YHIRWBPAEVCPES-UHFFFAOYSA-N 212.010 -0.642 50 40 BBGB CC(=O)Nc1ccc(/C=N/NC(=O)C(N)=O)cc1 3575372 IPCYUPOYNSQENW-AWNIVKPZSA-N 248.242 -0.420 50 40 BBGB CO[C@@H]1NC(=O)NC(=O)[C@@H]1Br 3844482 KTXSGOMXLXTOGA-OKKQSCSOSA-N 223.026 -0.438 50 40 BBGB biogenic NNC(=O)C(=O)NCc1ccc(Cl)cc1 9233410 PDXLQZCHWSEKJU-UHFFFAOYSA-N 227.651 -0.054 50 40 BBGB in-vitro NC(=O)N/N=C1/CC[C@@H](O)C[C@@H]1CC(=O)O 100134793 GFUGHMNSMAXSJC-CJVLOYMYSA-N 229.236 -0.354 50 40 BBGB in-vitro C1C[C@H]([C@H]2OCO[C@@H]3COCO[C@H]23)OO1 104364680 OGRJPUHBCAPYKU-BGZDPUMWSA-N 218.205 -0.179 50 40 BBGB O=C1CS(=O)(=O)C[C@@H]1Br 39325633 XKANMDWXKNDXLS-VKHMYHEASA-N 213.052 -0.253 50 40 BBGB COP(=O)(NC(=O)NNC(C)=O)OC 1778918 IAJDILYBRRLVIC-UHFFFAOYSA-N 225.141 -0.262 50 40 BBGB Cn1c(CCl)nc2c1c(=O)[nH]c(=O)n2C 13284964 GCLQLVWIIZDYGO-UHFFFAOYSA-N 228.639 -0.301 50 40 BBGB in-vitro CCC[C@H](NC[C@H]1CCCO1)C(=O)NN 22123689 ULFGPWPVJJAMPG-BDAKNGLRSA-N 215.297 -0.086 50 40 BBGB COC(=O)Cc1ccc(B(O)O)cc1F 203369490 PWVXEMAZEQSXFL-UHFFFAOYSA-N 211.985 -0.779 50 40 BBGB C/C(CC(=O)C(F)(F)F)=N\NC(=O)C(N)=O 101157367 BINUKHXTXFBXLD-KGVSQERTSA-N 239.153 -0.515 50 40 BBGB CCC(=N\NC(N)=O)/C(C)=N\NC(N)=O 16001112 AUDMMHFKJGYBGN-WIZYTBDYSA-N 214.229 -0.535 50 40 BBGB NNC(=O)[C@H]1CC=C(Cl)C[C@@H]1C(=O)NN 270772 PUJGNRWYZYSVMD-WDSKDSINSA-N 232.671 -0.885 50 40 BBGB O=C(NCCO)c1nonc1NCCCl 1875370 LARZEBRZHYBDFB-UHFFFAOYSA-N 234.643 -0.558 50 40 BBGB O[C@@H](CNCCCl)[C@H](O)CNCCCl 1671098 JBNBBVLIAWRSAE-OCAPTIKFSA-N 245.150 -0.635 50 40 BBGB N#CC(C#N)=C/N=c1/ccccn1CC(N)=O 18068612 FEGSQBWLAWKUCM-PTNGSMBKSA-N 227.227 -0.195 50 40 BBGB CCNC(=O)C(=O)N/N=C/c1ccco1 6843199 CUMCUQUYGLMGNY-IZZDOVSWSA-N 209.205 -0.134 50 40 BBGB C[C@@H](CN1C[C@@H](C)O[C@H](C)C1)C(=O)NN 12504727 DOXDICKGIDCSNM-DJLDLDEBSA-N 215.297 -0.278 50 40 BBGB OB(O)c1cnn(-c2ccc(F)cn2)c1 1857788512 JZBUDVKZQBVEQO-UHFFFAOYSA-N 206.973 -0.914 50 40 BBGB Nc1nc(C(=O)N/N=C/c2ccc(O)cc2)n[nH]1 6221146 BPQQHPLAMLOGMQ-LFYBBSHMSA-N 246.230 -0.144 50 40 BBGB Cc1nc(N2CCOCC2)sc1C(=O)NN 2650182 SFOYVDNMMBLLAI-UHFFFAOYSA-N 242.304 -0.108 50 40 BBGB O=C1N[C@H](C2CCS(=O)(=O)CC2)C(=O)O1 1772714738 OPKIAEZFCNGYRW-ZCFIWIBFSA-N 233.245 -0.554 50 40 BBGB Cc1c(C(=O)NN)nc2ccccc2[n+]1[O-] 161501 BXKSNXFGUAUYHS-UHFFFAOYSA-N 218.216 -0.220 50 40 BBGB CN(NC(=O)c1ccco1)C1=NCCN1 1645657 NWWXDWZQWBHOBS-UHFFFAOYSA-N 208.221 -0.185 50 40 BBGB CNC(=O)C(=O)N/N=C/c1cccs1 3664106 RGSYYYBGFKKRRZ-BJMVGYQFSA-N 211.246 -0.056 50 40 BBGB COCOc1ccc(B(O)O)c(C)c1C 169994907 MTUFCHIWJUFOOZ-UHFFFAOYSA-N 210.038 -0.034 50 40 BBGB C[C@H]1NC(=O)NC(=O)[C@@H]1Br 4803059 YNKXBXZKSWQILN-PWNYCUMCSA-N 207.027 -0.022 50 40 BBGB CC(=O)N[C@@H](Cc1ccccc1)C(=O)NN 135395 MOHZWNYYBDQVIW-JTQLQIEISA-N 221.260 -0.276 50 40 BBGB N=C(NCCBr)N[N+](=O)[O-] 4783089 PSCNIDRSTKFGCP-UHFFFAOYSA-N 211.019 -0.313 50 40 BBGB OCCOCCOCCOC[C@H](O)CCl 5368957 HYQWLERGSVNSLJ-SECBINFHSA-N 242.699 -0.372 50 40 BBGB COc1cc(/C=N/NC(=O)CO)ccc1O 59515345 UNDICYXQODEHIH-VZUCSPMQSA-N 224.216 -0.157 50 40 BBGB O=C(CCl)NC(=O)CN1CCCC1=O 3886649 ZZJQZSWSTXEFFS-UHFFFAOYSA-N 218.640 -0.510 50 40 BBGB in-vitro N=C(Cn1cncn1)NNC(=O)c1ccncc1 3470229 FFKUUCFFPGBPTP-UHFFFAOYSA-N 245.246 -0.415 50 40 BBGB N#CCC(=O)NNC(=N)c1cccnc1 4001861 HLICMLGDDXVALD-UHFFFAOYSA-N 203.205 -0.059 50 40 BBGB O=C(NNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])C1CC1 44278755 AEQGVIPKPMJMAG-RITPCOANSA-N 213.193 -0.791 50 40 BBGB CNC(=S)/C(C#N)=C(\N)N1CCOCC1 100272875 GLINEWRVFBKPBP-BQYQJAHWSA-N 226.305 -0.441 50 40 BBGB O=C1NN=C[C@H]1C(=O)N/N=C/c1ccccc1O 100948909 YKCPEXZFPFKLLC-QOMRTYFESA-N 246.226 -0.426 50 40 BBGB NCCC[C@](O)([P@@H](=O)OO)P(=O)(O)O 599382362 WXGPKAYGPHWZJJ-BYPYZUCNSA-N 249.096 -0.487 50 40 BBGB CCC[C@@H](NC[C@@H]1CCCO1)C(=O)NN 22123679 ULFGPWPVJJAMPG-DTWKUNHWSA-N 215.297 -0.086 50 40 BBGB NNC(=O)C[C@H](C(=O)NN)c1ccccc1 57351465 RLGAGOVLKPWVPY-QMMMGPOBSA-N 222.248 -0.860 50 40 BBGB C[C@@H]1CN(C[C@@H](C)C(=O)NN)C[C@@H](C)O1 20267990 DOXDICKGIDCSNM-IWSPIJDZSA-N 215.297 -0.278 50 40 BBGB Cc1c(C(=O)NN)[n+](=O)c2ccccc2n1O 103284159 NYWGGQQCJSCQMU-UHFFFAOYSA-O 235.223 -0.295 50 40 BBGB NC(=O)NNC(=S)NC[C@H]1CCCO1 9189517 FDSIDMDQFPUKHN-RXMQYKEDSA-N 218.282 -0.787 50 40 BBGB C/C(=N\NC(N)=O)C1=C(O)[C@H](C(C)C)NC1=O 102912193 RFJNGPXILPHTIJ-PBUYIFKYSA-N 240.263 -0.003 50 40 BBGB O=Cc1c(B(O)O)ccc(Cl)c1F 169995355 GQLWOYMNRUQGID-UHFFFAOYSA-N 202.377 -0.029 50 40 BBGB in-vitro CCN(C=O)N[C@@H]1CCS(=O)(=O)C1 217392015 DPVCGTJGOPYGRH-SSDOTTSWSA-N 206.267 -0.844 50 40 BBGB Cc1cc(C(=O)NN)c(C)n1-n1cnnc1 223698518 AZRPUDVAUDQFRG-UHFFFAOYSA-N 220.236 -0.389 50 40 BBGB CO[C@@H]1[C@H](F)C(=O)C[C@@H]2C(=O)OC(=O)[C@@H]21 261491070 FFYQNSULPIZGAL-OIADKPKDSA-N 216.164 -0.372 50 40 BBGB NNC(=O)CCCCCCC(=O)NN 2146703 HATIEXJZXOLRAO-UHFFFAOYSA-N 202.258 -0.693 50 40 BBGB in-vitro NNC(=O)Cc1n[nH]c(-c2ccccc2)cc1=O 3188476 FTTRYIUYYHJQIV-UHFFFAOYSA-N 244.254 -0.031 50 40 BBGB O=P(NCCCO)(N1CC1)N1CC1 104390836 MFBVYPNQGMFADM-UHFFFAOYSA-N 205.198 -0.302 50 40 BBGB C[C@@H](C(=O)NN)N1C[C@@H](C)O[C@H](C)C1 30769470 VSOSMSKWBNAKRA-PRJMDXOYSA-N 201.270 -0.526 50 40 BBGB CC(C)COC[C@@H](O)CCC(=O)NN 2315161 BAYFMTIFNIJBEN-QMMMGPOBSA-N 204.270 -0.210 50 40 BBGB COC(=O)c1ccc(/C=N/NC(=O)C(N)=O)cc1 3472038 NLGYRUBVTZAXTI-AWNIVKPZSA-N 249.226 -0.591 50 40 BBGB O=C1OC(=O)[C@@H]2[C@H]1[C@H]1CC[C@]2(C2OCCO2)O1 104152502 OZDFFVFBEAMTHZ-MNRJBDMISA-N 240.211 -0.394 50 40 BBGB Nc1c(C(=O)CCl)c(=O)[nH]c(=O)n1C1CC1 4218909 LROVKHYXVSYZMC-UHFFFAOYSA-N 243.650 -0.125 50 40 BBGB NNC(=O)CCCNC[C@H]1CCCO1 22123940 OHTUZSMVSVEPBV-MRVPVSSYSA-N 201.270 -0.475 50 40 BBGB N#C/C(=C\c1ccc(OCC(N)=O)cc1)C(N)=O 59133076 VVMZFFHDNGFTQZ-WEVVVXLNSA-N 245.238 -0.057 50 40 BBGB C[C@H]1CN([C@H](C)C(=O)NN)C[C@@H](C)O1 30769479 VSOSMSKWBNAKRA-GJMOJQLCSA-N 201.270 -0.526 50 40 BBGB NC(=O)NC(=O)/C=C\C(=O)OCCCl 104378562 SWZGDZWIALRYAN-UPHRSURJSA-N 220.612 -0.481 50 40 BBGB CCn1ncc2c1CC[C@@H](C(=O)NN)C2 575423958 HVJMFDCUAHWBJA-SSDOTTSWSA-N 208.265 -0.002 50 40 BBGB OC[C@@H](O)CI 5131936 GLJRUXJFSCIQFV-VKHMYHEASA-N 201.991 -0.225 50 40 BBGB biogenic,in-vitro NNC(=O)/C=C\c1ccc(/C=C\C(=O)NN)cc1 33368204 WFGXSULPSLYFRR-SFECMWDFSA-N 246.270 -0.307 50 40 BBGB O=C(CCCl)NN=C1NCCCCN1 1645662 ANPJOLWGQAYEKT-UHFFFAOYSA-N 218.688 -0.025 50 40 BBGB Cc1sc(C(=O)NN)c2nn[nH]c(=O)c12 5800397 VVFIJOGNMZJFNH-UHFFFAOYSA-N 225.233 -0.708 50 40 BBGB COC(=O)[C@@H](C)NP(=O)(N1CC1)N1CC1 73369639 FYBNXEFRUIOPRX-SSDOTTSWSA-N 233.208 -0.123 50 40 BBGB N#Cc1ccc(/C=N/NC(=O)C(N)=O)cc1 3471975 ZDSOEGJXRJYUKC-AWNIVKPZSA-N 216.200 -0.506 50 40 BBGB NNC(=O)CN1C(=O)COc2ccccc21 4200351 JERZMEKPQZRUKU-UHFFFAOYSA-N 221.216 -0.598 50 40 BBGB in-vitro NNC(=O)c1cn(C[C@@H](O)c2ccccc2)nn1 98211125 ILZXHNFTEUCIOD-SNVBAGLBSA-N 247.258 -0.385 50 40 BBGB O=C(NCCCl)C(=O)N1CCOCC1 3268084 SYXBIUKMCXZGNS-UHFFFAOYSA-N 220.656 -0.800 50 40 BBGB COC(=O)c1cc(=O)nc(NNC(C)=O)s1 5602321 KGSODRRZPSVTOD-UHFFFAOYSA-N 243.244 -0.247 50 40 BBGB C[C@H]1C(=O)NN=C1C(=O)N/N=C\c1cccnc1 100552622 GZOLVTFEAUJTJO-NCEFMCJXSA-N 245.242 -0.346 50 40 BBGB COc1ccccc1OCC(=O)NNC=O 1956412 KFJFBAJCCRRULD-UHFFFAOYSA-N 224.216 -0.149 50 40 BBGB Cc1cccc(C(=O)NCC(=O)NN)c1 2451327 BIGRUAQENNCCHW-UHFFFAOYSA-N 207.233 -0.285 50 40 BBGB NNC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1 6322194 HWOQCLSEKXVKEO-UHFFFAOYSA-N 224.176 -0.477 50 40 BBGB CCC[C@@H](NC[C@H]1CCCO1)C(=O)NN 22123686 ULFGPWPVJJAMPG-RKDXNWHRSA-N 215.297 -0.086 50 40 BBGB Cc1cc(=O)[nH]c(C(C)(C)C(=O)NN)n1 78404156 XREKYSZWILLBOB-UHFFFAOYSA-N 210.237 -0.654 50 40 BBGB NNC(=O)c1cnc(Cc2ccccc2)[nH]c1=O 223453934 LIBCEKHPTWPYPN-UHFFFAOYSA-N 244.254 -0.036 50 40 BBGB COCCNC(=O)C(=O)N/N=C/c1ccccc1 3093174 FDCSHUBZFKNJOR-NTEUORMPSA-N 249.270 -0.101 50 40 BBGB CC(C)[C@H](C(=O)NN)N1CCOCC1 22539137 CDNCYXXWTQAWHB-MRVPVSSYSA-N 201.270 -0.667 50 40 BBGB NNC(=O)CN1C[C@@H](c2ccccc2)CC1=O 328540 AXQUMNYYLGUJIZ-JTQLQIEISA-N 233.271 -0.008 50 40 BBGB O=C(O)/C=C/C(=O)NNC(=O)c1ccco1 2768747 HYZNKBBEBSBTDS-ONEGZZNKSA-N 224.172 -0.319 50 40 BBGB O=C1NC(=O)[C@@H](CCBr)N1 5500812 FFNNVNAMCNAOIW-GSVOUGTGSA-N 207.027 -0.021 50 40 BBGB in-vitro O=C(N/N=C/c1ccccc1)c1nnn[nH]1 31717282 WVCQLTGQHIJPJH-UXBLZVDNSA-N 216.204 -0.036 50 40 BBGB COC(=O)CC/C(CC(=O)OC)=N\NC(N)=O 17287056 DQQMXKTXGMNYQY-IZZDOVSWSA-N 245.235 -0.473 50 40 BBGB COC(=S)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 40167601 TWMBNQKXCPQKNP-WHFBIAKZSA-N 243.737 -0.088 50 40 BBGB O=C(Nc1ccccc1B(O)O)C1CC1 204679558 RGQWCMSURYEQHR-UHFFFAOYSA-N 205.022 -0.285 50 40 BBGB NNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 8817338 WAXGCJZVIOJMIW-UHFFFAOYSA-N 223.232 -0.437 50 40 BBGB C[C@H](Cl)C(=O)N[C@@H](CCC(N)=O)C(=O)O 90760598 JAKFXLPGGKWCLJ-WHFBIAKZSA-N 236.655 -0.551 50 40 BBGB COC(=O)/C(C#N)=C\N1CCNC1=S 5854931 VMFAHVLBDYNGBX-WAYWQWQTSA-N 211.246 -0.243 50 40 BBGB CC(=O)NC[C@]12CC[C@H](O1)[C@@H]1C(=O)OC(=O)[C@@H]12 100396544 FGPZPYNCWJUZRO-SDCKUUTBSA-N 239.227 -0.630 50 40 BBGB NNC(=O)CNC(=O)/C=C/c1ccco1 4837980 DFZLAWPUOZJGOX-ONEGZZNKSA-N 209.205 -0.601 50 40 BBGB CNC(=S)NNC(=O)C(F)(F)F 7058659 AXLDYWDVWIIVJD-UHFFFAOYSA-N 201.173 -0.326 50 40 BBGB Cc1cncc(Br)c1B(O)O 169995416 PIXOGEQZARNYOX-UHFFFAOYSA-N 215.843 -0.168 50 40 BBGB in-vitro COC(=O)CN(C)P(=O)(N1CC1)N1CC1 73310716 NWJYUSXQHDBCNK-UHFFFAOYSA-N 233.208 -0.170 50 40 BBGB O=S1(=O)C[C@H](S(=O)(=O)O)[C@H](Cl)C1 95955775 AMIJHNIICKCOEM-DMTCNVIQSA-N 234.682 -0.721 50 40 BBGB Nc1nnn(CC(=O)N/N=C/c2ccccc2)n1 547896 SJJGYONQXRCVTP-WUXMJOGZSA-N 245.246 -0.594 50 40 BBGB CS(=O)(=O)O[C@@H]1CS(=O)(=O)C[C@H]1Cl 3123992 XTUMGACBKKJGFC-RFZPGFLSSA-N 248.709 -0.633 50 40 BBGB CNC(=O)NC(=O)[C@@H](Cl)P(=O)(O)O 5510440 WJUFLBBFSXRZQH-REOHCLBHSA-N 230.544 -0.815 50 40 BBGB O=Cc1c(Cl)ccc(B(O)O)c1F 169995347 AMEOCAKEWZXMRO-UHFFFAOYSA-N 202.377 -0.029 50 40 BBGB in-vitro OB(O)c1ccccc1OC1CCOCC1 203550923 DNZUCHYIMNHMFO-UHFFFAOYSA-N 222.049 -0.076 50 40 BBGB O=C1CC[C@H](N2C(=O)C=CC2=O)C(=O)O1 100922740 OTRUEMZSIBEYBM-YFKPBYRVSA-N 209.157 -0.856 50 40 BBGB CCOC(=O)NNC(=O)[C@@H](C)S(C)(=O)=O 48069475 OBEJPIYXVGABHF-RXMQYKEDSA-N 238.265 -0.803 50 40 BBGB CC(C)CCNc1ncc(C(=O)NN)c(=O)[nH]1 224968153 OVPNTEFYFANZKJ-UHFFFAOYSA-N 239.279 -0.169 50 40 BBGB O=C(O)[C@H]1[C@H]2O[C@H]3[C@@H](OC(=O)[C@@H]31)[C@H]2Cl 101188239 SIIMPOCAYCQRBK-RTWKJESVSA-N 218.592 -0.383 50 40 BBGB OB(O)c1ccc(OC(F)(F)F)cc1O 198440108 RQCNMAAZFRLTGZ-UHFFFAOYSA-N 221.927 -0.029 50 40 BBGB NNC(=O)c1nc(NN)ccc1Cl 3272267 COMZCHDAWYXFDE-UHFFFAOYSA-N 201.617 -0.376 50 40 BBGB CON(C)C(=O)c1ccc(B(O)O)cc1Cl 953038997 ZDIHKOZLZOEISH-UHFFFAOYSA-N 243.455 -0.347 50 40 BBGB COCOc1cc(F)c(B(O)O)cc1F 169994922 XQIXENAYGSXYMJ-UHFFFAOYSA-N 217.964 -0.373 50 40 BBGB O=C(COOC(=O)CO)OCC(F)(F)F 1083809866 XNFXVXFFFGVFOX-UHFFFAOYSA-N 232.110 -0.441 50 40 BBGB CS(=O)(=O)c1cccc(C(=O)NN)c1 22166720 QPQVGKOKFZZZMQ-UHFFFAOYSA-N 214.246 -0.306 50 40 BBGB in-vitro CO[C@]1(C(=O)NN)COc2ccccc2O1 118761 OEHXYEPGCQALMS-SNVBAGLBSA-N 224.216 -0.210 50 40 BBGB Cn1nnc([C@H](O)CBr)n1 3164536 OFLSRJBMEURCQG-GSVOUGTGSA-N 207.031 -0.362 50 40 BBGB Cn1nnc2cc(NC(=O)NN)ccc21 409147526 MMGKGPPCFRDJNW-UHFFFAOYSA-N 206.209 -0.037 50 40 BBGB COC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 3065294 OGMYJBKGYCROSY-RFZPGFLSSA-N 227.669 -0.253 50 40 BBGB NNC(=O)CN1C[C@H](c2ccccc2)CC1=O 328544 AXQUMNYYLGUJIZ-SNVBAGLBSA-N 233.271 -0.008 50 40 BBGB C1C[C@@H]([C@@H]2OCO[C@@H]3COCO[C@@H]32)OO1 104364683 OGRJPUHBCAPYKU-KZVJFYERSA-N 218.205 -0.179 50 40 BBGB NNC(=O)C(=O)NCc1ccc2c(c1)OCO2 9233405 XBOFIGNSFRMMPU-UHFFFAOYSA-N 237.215 -0.979 50 40 BBGB Nc1nc2ncn(C[C@@H](O)CCl)c2c(=O)[nH]1 6494071 PIDAKZXLZJQELO-BYPYZUCNSA-N 243.654 -0.699 50 40 BBGB CC[C@@H](C)/C=N/NC(=O)CCC(=O)NN 27986485 WVPXKWBYVZYKDH-PKTIUJEHSA-N 214.269 -0.095 50 40 BBGB CC1(C)[C@@]2(C)CC[C@]1(C(=O)NN)[C@H](O)C2=O 5389366 OGZXDCUCOMZMJZ-PPKCKEKNSA-N 226.276 -0.267 50 40 BBGB CN1C(N)=C(C#N)C(=C(C#N)C#N)[C@]1(C)O 100240562 BMZFHQFLDWAJMJ-JTQLQIEISA-N 215.216 -0.322 50 40 BBGB COc1cc(/C=N/O)ccc1OCC(=O)NN 15007594 KLYJRMSKXDVYJY-LFYBBSHMSA-N 239.231 -0.128 50 40 BBGB O=Cc1cc([N+](=O)[O-])sc1B(O)O 169969446 ZFBAIZVZSIQWNZ-UHFFFAOYSA-N 200.968 -0.851 50 40 BBGB Cc1nn(C)cc1/C=N/NC(=O)Cn1cncn1 547878 HOTLAGCFDIVUSM-KGVSQERTSA-N 247.262 -0.530 50 40 BBGB O=NN(CCF)C(=O)N[C@H]1CCC(=O)NC1=O 5566647 FNEQMJOJLHQTRX-YFKPBYRVSA-N 246.198 -0.546 50 40 BBGB COC(=O)Cc1ccc(B(O)O)c(C)c1 203369418 YAVHZMVOSMVWGT-UHFFFAOYSA-N 208.022 -0.610 50 40 BBGB Cc1ccc2c(c1)N(CC(=O)NN)C(=O)CO2 19988069 SMRHCHRHIQDDNA-UHFFFAOYSA-N 235.243 -0.290 50 40 BBGB C[C@@H]1O[C@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O 238791518 JJWKYZOFMDXOSV-OFPUPOEVSA-N 236.340 -0.335 50 40 BBGB Cn1cccc1/C=N/NC(=O)c1ccc(=O)[nH]n1 5314269 SQAQCSVFUNOLPS-KPKJPENVSA-N 245.242 -0.128 50 40 BBGB Cc1nc(SCC(=O)NN)c([N+](=O)[O-])[nH]1 6908622 MESGIUOLGGLIBH-UHFFFAOYSA-N 231.237 -0.292 50 40 BBGB O=C1C[C@@H]2CS(=O)(=O)[C@H](Cl)[C@H]2O1 15634690 DONMOISNWBGVRX-PYWDMBMJSA-N 210.638 -0.089 50 40 BBGB CN1C(=O)C[C@@H](NNC(=O)c2ccccc2)C1=O 547633 QRDGOQOISAEZJF-SECBINFHSA-N 247.254 -0.322 50 40 BBGB Cn1c(N)c(C(=O)CCl)c(=O)n(C)c1=O 1723982 QZIHPCABEPSLMA-UHFFFAOYSA-N 231.639 -0.912 50 40 BBGB in-vitro CCNC(=S)NNC(=O)Cn1ccc(C)n1 2743840 KVHQEXQZQXATCD-UHFFFAOYSA-N 241.320 -0.293 50 40 BBGB Cn1c(O)c(C(=O)NN)c(=O)c2ccccc21 1254781 BMHRBNWHRHVWNL-UHFFFAOYSA-N 233.227 -0.152 50 40 BBGB CCC[C@]1(/C=N/NC(N)=O)NC(=O)NC1=O 1602399 ZDRAITKQUIPMFR-OPWUTIMJSA-N 227.224 -0.981 50 40 BBGB CN(C)/C=N/NC(=O)/C(C#N)=C/N(C)C 5197573 DFYPNSKXRDMLHF-JMFBPXTISA-N 209.253 -0.423 50 40 BBGB NNC(=O)CNC(=O)c1ccc(F)cc1 293860 XCFPBOBKRIGTTI-UHFFFAOYSA-N 211.196 -0.455 50 40 BBGB N#CCC(=O)NNCn1nnc2ccccc21 3175354 XAJITNFNPBBIFP-UHFFFAOYSA-N 230.231 -0.077 50 40 BBGB CS(=O)(=O)NS(=O)(=O)CCCCCl 3190981 BJLMAAHUZUMRMU-UHFFFAOYSA-N 249.741 -0.116 50 40 BBGB CC(C)Cn1[nH]c(CC(=O)NN)cc1=O 4206160 PTEYLMYXJBSEPE-UHFFFAOYSA-N 212.253 -0.635 50 40 BBGB in-vitro CNC(=O)C(=O)N/N=C/c1ccccn1 4575309 BPUNMASBOCCUNB-WUXMJOGZSA-N 206.205 -0.722 50 40 BBGB O=NN(CCF)C(=O)NC1[C@@H](O)CCC[C@@H]1O 5459542 RLAKMEUDNKICOY-BQBZGAKWSA-N 249.242 -0.077 50 40 BBGB CSc1nc(C)cc(OCC(=O)NN)n1 6203186 TZOQFYFPPTTYSH-UHFFFAOYSA-N 228.277 -0.124 50 40 BBGB CN1CCN(CC(=O)NCCCCl)CC1 575422458 GONVCYTVQDENNB-UHFFFAOYSA-N 233.743 -0.021 50 40 BBGB COc1nc(N)c(C(=O)CCl)c(=O)n1C 1617012 ONBMOHBVZQMOFB-UHFFFAOYSA-N 231.639 -0.207 50 40 BBGB O=S1(=O)CC[C@@H](S(=O)(=O)N=C=S)C1 12175187 YVJNHMUQYQTBNC-RXMQYKEDSA-N 241.315 -0.394 50 40 BBGB O=C(CCl)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 2619147 XPRVHYWQGSYRSB-WHFBIAKZSA-N 246.115 -0.254 50 40 BBGB C[C@@H](Cl)C(=O)N[C@H](CCC(N)=O)C(=O)O 98091821 JAKFXLPGGKWCLJ-RFZPGFLSSA-N 236.655 -0.551 50 40 BBGB O=C1C[C@@H]2C(=O)C[C@H]1[C@@H]1C(=O)OC(=O)[C@H]21 100880018 DOEBRZGMLPHNHL-MUBRXSNZSA-N 208.169 -0.520 50 40 BBGB CNC(=O)C(=O)N/N=C/c1cccnc1 2327925 AATXTCGSISPPCL-WUXMJOGZSA-N 206.205 -0.722 50 40 BBGB Cc1nnc(SCC(=O)NN)s1 5756546 ZUUKNDWNVOQZNP-UHFFFAOYSA-N 204.280 -0.071 50 40 BBGB COC(=O)/C=C\c1ccccc1B(O)O 195759077 WUEIYHVPDHJGLC-SREVYHEPSA-N 206.006 -0.447 50 40 BBGB NC(=O)NNC(=S)NC[C@@H]1CCCO1 9189518 FDSIDMDQFPUKHN-YFKPBYRVSA-N 218.282 -0.787 50 40 BBGB COCOc1c(F)cc(F)cc1B(O)O 1083799956 FXTMGMXZBGEHEA-UHFFFAOYSA-N 217.964 -0.373 50 40 BBGB CCn1nnc(N2C[C@H](C(=O)Cl)CC2=O)n1 45887913 QOXHKRLEQNLONL-RXMQYKEDSA-N 243.654 -0.189 50 40 BBGB CC(C)[C@H](NC[C@H]1CCCO1)C(=O)NN 22539194 CPEJKNGRYICTOV-BDAKNGLRSA-N 215.297 -0.231 50 40 BBGB O=C(N=c1cc[nH]cc1)c1ccc(B(O)O)cc1 504696776 DLAXOQCAZJZZCD-UHFFFAOYSA-N 242.043 -0.564 50 40 BBGB O=C(NNC(=O)C1CC1)c1ccc[nH]c1=O 26970750 DZACUCQBPYNALM-UHFFFAOYSA-N 221.216 -0.454 50 40 BBGB COCCNC(=O)C(=O)NN=C1CCCC1 58885609 TWMZUMCIEIUSBS-UHFFFAOYSA-N 227.264 -0.205 50 40 BBGB C[C@H](Cl)C(=O)N[C@@H]1CCS(=O)(=O)C1 8390419 BOQBZSCQKJUSAE-NTSWFWBYSA-N 225.697 -0.083 50 40 BBGB in-vitro Cn1cc(C(=O)NNC(=O)c2ccccc2)nn1 807918555 WEDJYDXIPVTREV-UHFFFAOYSA-N 245.242 -0.110 50 40 BBGB COC(=O)C(NC(=O)CCl)C(=O)OC 1728366 FATSLTXZAZDMPY-UHFFFAOYSA-N 223.612 -0.944 50 40 BBGB NC(=O)NNc1nc[nH]c1C(N)=S 4475958 GGDWKWGTIREHPX-UHFFFAOYSA-N 200.227 -0.961 50 40 BBGB O[C@@H]1C=C[C@@H](Br)[C@H](O)[C@@H]1O 4293867 SUCAFEYLYXXTPF-ARQDHWQXSA-N 209.039 -0.598 50 40 BBGB in-vitro C[C@@H]1NC(=O)NC(=O)[C@H]1Br 4803058 YNKXBXZKSWQILN-HRFVKAFMSA-N 207.027 -0.022 50 40 BBGB CCN(C=O)N[C@H]1CCS(=O)(=O)C1 217392089 DPVCGTJGOPYGRH-ZETCQYMHSA-N 206.267 -0.844 50 40 BBGB NNC(=O)[C@H]1CC=C(Cl)C[C@H]1C(=O)NN 4866987 PUJGNRWYZYSVMD-NTSWFWBYSA-N 232.671 -0.885 50 40 BBGB C[C@H]1C[C@H](CC(=O)NNC(N)=S)C(=O)O1 3614025 MRRZEWODDZDCMY-CRCLSJGQSA-N 231.277 -0.808 50 40 BBGB CC(C)(NC[C@H]1CCCO1)C(=O)NN 30769543 PZDCVJDACZAHEZ-SSDOTTSWSA-N 201.270 -0.477 50 40 BBGB CC(C)(C)OC(=O)NNC(=O)Cn1ccnn1 725239877 AFURRCQCZZHCKC-UHFFFAOYSA-N 241.251 -0.166 50 40 BBGB O=S1(=O)CC[C@@H](O)[C@@H]1Br 64870382 QSDYCRURVQRGJL-QWWZWVQMSA-N 215.068 -0.113 50 40 BBGB CC1(C)O[C@H]2CO[C@@H](CN(N=O)C(N)=O)[C@@H]2O1 4972632 VAOQQYFQXZJKNI-ACZMJKKPSA-N 245.235 -0.033 50 40 BBGB O=S1(=O)C[C@H](Cl)[C@@H](S(=O)(=O)O)C1 95955777 AMIJHNIICKCOEM-IMJSIDKUSA-N 234.682 -0.721 50 40 BBGB OCc1ccc(OC(F)(F)F)cc1B(O)O 642814842 ZNZVOBOHYHVJFB-UHFFFAOYSA-N 235.954 -0.243 50 40 BBGB ClC1=c2nccnc2=N[C@H](Cl)N1 66055376 CKLLIDLCRRBORH-ZCFIWIBFSA-N 203.032 -0.474 50 40 BBGB CCOc1nccc(Br)c1B(O)O 199688979 RWXWBJCKXAPFSD-UHFFFAOYSA-N 245.869 -0.077 50 40 BBGB NC[C@@H](SS[C@H](CN)C(=O)O)C(=O)O 1567222 ZZVNHGGRDYAUDR-QWWZWVQMSA-N 240.306 -0.808 50 40 BBGB NNC(=S)SSC(=S)NN 5178383 HYJZONSIDDWXKF-UHFFFAOYSA-N 214.366 -0.136 50 40 BBGB Nc1ccccc1C(=O)NNC(=O)/C=C\C(=O)O 5799709 PIYOFSUGZNZTCY-WAYWQWQTSA-N 249.226 -0.329 50 40 BBGB O[C@@H]1C=C[C@H](Br)[C@H](O)[C@@H]1O 4293866 SUCAFEYLYXXTPF-BGPJRJDNSA-N 209.039 -0.598 50 40 BBGB in-vitro Cc1ccc(/C=N/NC(=O)C(N)=O)cc1 5539973 LSXSOIWGTPZHGG-WUXMJOGZSA-N 205.217 -0.070 50 40 BBGB CCn1c(=O)c2n[nH]nc2n(CCCl)c1=O 5386795 SXKQVWJBYPSBBS-UHFFFAOYSA-N 243.654 -0.460 50 40 BBGB O=S1(=O)C[C@H](Cl)[C@H](S(=O)(=O)O)C1 95955778 AMIJHNIICKCOEM-IUYQGCFVSA-N 234.682 -0.721 50 40 BBGB CS(=O)(=O)c1ccc(C(=O)NN)cc1 22219817 QAKUWIZIFUAMIV-UHFFFAOYSA-N 214.246 -0.306 50 40 BBGB CN(C)c1ccc(/C=N/NC(=O)C(N)=O)cc1 3471795 DULREWOLKSAHAV-NTUHNPAUSA-N 234.259 -0.312 50 40 BBGB CCOC(=O)CC(=O)N/N=C(/C)C(=O)OCC 5828740 YBHMAEZMQIPGJT-XFFZJAGNSA-N 244.247 -0.005 50 40 BBGB Nc1c(C(=O)CCl)c(=O)[nH]c2ncnn12 49474285 QWMXZXCCIFDDIR-UHFFFAOYSA-N 227.611 -0.579 50 40 BBGB CN(C)/C=C(\C#N)C(=O)N1CCN(C)CC1 29763468 QSZQWHUEPNEXSL-MDZDMXLPSA-N 222.292 -0.271 50 40 BBGB O=C(O)/C=C\C(=O)NNC(=O)c1ccncc1 54114161 KMNWTBOKOQOBRG-UPHRSURJSA-N 235.199 -0.517 50 40 BBGB OCc1c(Cl)ccc(B(O)O)c1F 169995351 ZGOWATBVHQAGLM-UHFFFAOYSA-N 204.393 -0.349 50 40 BBGB COc1cccc(/C=N/NC(=O)CO)c1O 59515341 XJUVGNANWUQAPT-VZUCSPMQSA-N 224.216 -0.157 50 40 BBGB CN1C(=O)[C@H]2C=C[C@@]1(C)[C@@H]1C(=O)OC(=O)[C@@H]21 104565419 IWPQPFLLTMQZOM-PUCGJVDLSA-N 221.212 -0.281 50 40 BBGB NNC(=O)C1=C(N)N(c2ccccc2)NC=C1 226759726 ZLNBLKWFHSKZAP-UHFFFAOYSA-N 231.259 -0.315 50 40 BBGB Cc1cc(C(=O)NN)nn1Cn1ccccc1=O 62701479 BGXCFKGHNCXMGO-UHFFFAOYSA-N 247.258 -0.537 50 40 BBGB NNC(=O)c1cn(C2CCSCC2)nn1 2087120161 DCMYJPLCQACFSS-UHFFFAOYSA-N 227.293 -0.050 50 40 BBGB O=C(CCl)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 4200240 XPRVHYWQGSYRSB-RFZPGFLSSA-N 246.115 -0.254 50 40 BBGB O=C1NC(=O)[C@H]2[C@H]1[C@H]1O[C@H]2[C@@H](Cl)[C@H]1Cl 104155864 SWOYNPSWZVMUKW-ADOSBGCESA-N 236.054 -0.129 50 40 BBGB CCCCNC(=O)N/C=C(/C#N)C(N)=O 104335283 VPJUVOFFJJNPNO-SREVYHEPSA-N 210.237 -0.022 50 40 BBGB NNC(=O)Cn1cc(C(F)(F)F)ccc1=O 1462559 WTAONMWRQNLKCP-UHFFFAOYSA-N 235.165 -0.143 50 40 BBGB CCC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 9305206 SEZGBYLTSMNHRC-NTSWFWBYSA-N 225.697 -0.083 50 40 BBGB Cc1nnc(NNC(=O)c2ccoc2)[nH]c1=O 22383458 UPRAGBULRRRXAJ-UHFFFAOYSA-N 235.203 -0.177 50 40 BBGB O=C1CS(=O)(=O)C[C@H]1Br 39325634 XKANMDWXKNDXLS-GSVOUGTGSA-N 213.052 -0.253 50 40 BBGB O=C(c1ccc(B(O)O)cn1)C(F)(F)F 169969300 PLUZXBWSYNYOFL-UHFFFAOYSA-N 218.927 -0.494 50 40 BBGB C[C@@]1(OCCO)OC(N)=C(C#N)C1=C(C#N)C#N 59115335 YEFRXWBWOBUJFN-LLVKDONJSA-N 246.226 -0.221 50 40 BBGB CC[C@@H](C(=O)NN)N1C[C@H](C)O[C@@H](C)C1 22539037 JKYVPQCNYXNBNX-CIUDSAMLSA-N 215.297 -0.136 50 40 BBGB O=C(NNC(=O)C1CCNCC1)c1cccnc1 49836210 SNLMGBPYVQOZQI-UHFFFAOYSA-N 248.286 -0.158 50 40 BBGB CN1CCc2c(sc(N)c2C(=O)NN)C1 31862599 KBRMBGGPZKWDKW-UHFFFAOYSA-N 226.305 -0.078 50 40 BBGB CCOC(=O)c1c(C)n[nH]c1CC(=O)NN 43190924 XEWVVIHWIINHHH-UHFFFAOYSA-N 226.236 -0.573 50 40 BBGB NNC(=O)[C@@H]1CS[C@@H](C(F)F)CC(=O)N1 225806983 QUGOQOIMHSVADS-IUYQGCFVSA-N 239.247 -0.768 50 40 BBGB OCCOCCOCCOC[C@@H](O)CCl 5368962 HYQWLERGSVNSLJ-VIFPVBQESA-N 242.699 -0.372 50 40 BBGB NNC(=O)CS(=O)(=O)c1ccccc1 34519164 OMVWGVKJBKRRTO-UHFFFAOYSA-N 214.246 -0.550 50 40 BBGB N#CC1=C2CCCN2C(=O)CS1(=O)=O 67172847 YTUPOMVAISOBES-UHFFFAOYSA-N 212.230 -0.228 50 40 BBGB O=C(NNC(=O)[C@H]1C[C@@H]1[N+](=O)[O-])C1CC1 44278757 AEQGVIPKPMJMAG-WDSKDSINSA-N 213.193 -0.791 50 40 BBGB CC(=O)N1C[C@@H](C(=O)NN)Oc2ccccc21 225328653 VVOYCAWLXPVLLW-JTQLQIEISA-N 235.243 -0.210 50 40 BBGB NC(=O)N(CCO)/N=C/c1ccc([N+](=O)[O-])o1 1482117 FJVAAURIDNIYAE-BJMVGYQFSA-N 242.191 -0.105 50 40 BBGB in-man O=CN1CC(Br)CN1C=O 1394430 UIIXOFPRKPPCBR-UHFFFAOYSA-N 207.027 -0.405 50 40 BBGB O=C(O)CCC(=O)NNC(=O)c1ccccn1 5670053 ZSJJJMPFVONRLE-UHFFFAOYSA-N 237.215 -0.293 50 40 BBGB OB(O)c1cn[nH]c1-c1ccc(F)cc1 203632032 DVMQNEURNCSETM-UHFFFAOYSA-N 205.985 -0.104 50 40 BBGB O[C@@H]1[C@H](Br)C=C[C@@H](O)[C@H]1O 4293869 SUCAFEYLYXXTPF-KVTDHHQDSA-N 209.039 -0.598 50 40 BBGB in-vitro COc1cccc(NC(=O)C(=O)NN)c1 4201769 COVCQZLTDUYDJJ-UHFFFAOYSA-N 209.205 -0.376 50 40 BBGB O=C1CC[C@H](NC(=O)C(F)(F)F)C(=O)O1 95676573 MLCDEEZAJGXKJV-VKHMYHEASA-N 225.122 -0.103 50 40 BBGB OB(O)c1cncc(-c2cccnc2)c1 200998145 LXGBPPKUYVHJFF-UHFFFAOYSA-N 200.006 -0.177 50 40 BBGB CC(=O)CC(=O)NNC(=O)c1ccncc1 5631655 KIIOFTXBFICGMG-UHFFFAOYSA-N 221.216 -0.178 50 40 BBGB O=C(NNC(=O)[C@H]1C[C@H]1[N+](=O)[O-])C1CC1 44278761 AEQGVIPKPMJMAG-NTSWFWBYSA-N 213.193 -0.791 50 40 BBGB CN1C(=O)[C@@H]2C=C[C@@]1(C)[C@H]1C(=O)OC(=O)[C@@H]12 8398347 IWPQPFLLTMQZOM-BPCTXRNPSA-N 221.212 -0.281 50 40 BBGB OB(O)c1ccc(C2CC3(C2)OCCO3)cc1 169807840 FZICXFYHRSMPIV-UHFFFAOYSA-N 234.060 -0.013 50 40 BBGB COc1ccc(B(O)O)c(CN2CCCC2)c1 169986228 YRVRIOGRGSVNMN-UHFFFAOYSA-N 235.092 -0.029 50 40 BBGB O=c1[nH]c2c(c(=O)[nH]1)C[C@@H](CBr)O2 16138224 DBYFRPAEWWABCB-VKHMYHEASA-N 247.048 -0.238 50 40 BBGB CC[C@@]1(C)NC(=O)N(NC(=O)CCl)C1=O 12504880 UDLZRULAKSUQDH-MRVPVSSYSA-N 233.655 -0.023 50 40 BBGB Cc1nnc(NNC(=O)C2CC2)nc1O 28561474 AFIDRHWGMJYIAG-UHFFFAOYSA-N 209.209 -0.261 50 40 BBGB CO[Si](C)(CCCNCCNCCN)OC 169808775 ZIOMRCHDSFYOKV-UHFFFAOYSA-N 249.431 -0.121 50 40 BBGB O=C(N[C@@H]1CS(=O)(=O)C[C@H]1Cl)C1CC1 13654273 YIXUHXIONUKCGB-RNFRBKRXSA-N 237.708 -0.083 50 40 BBGB OB(O)c1cnc(N2CCC(F)(F)C2)nc1 169747345 VKDLABGYQDTNDC-UHFFFAOYSA-N 228.995 -0.998 50 40 BBGB O=C[C@@H](O)[C@@H](O)[C@@H](Cl)[C@H](O)CCl 5063609 AAKWHPOQUIOZJR-ARQDHWQXSA-N 217.048 -0.886 50 40 BBGB C[C@@H](NC(=O)c1ccccc1F)C(=O)NN 32579320 TYXPPXDDRCIFLG-ZCFIWIBFSA-N 225.223 -0.066 50 40 BBGB O=C1CC[C@@H](NC(=O)C(F)(F)F)C(=O)O1 100033615 MLCDEEZAJGXKJV-GSVOUGTGSA-N 225.122 -0.103 50 40 BBGB CC(=O)NNC(=O)[C@@H](N)Cc1ccccc1 1692301 YHNWFXPQMCYRGR-JTQLQIEISA-N 221.260 -0.276 50 40 BBGB CCCn1c(N)c(C(=O)CCl)c(=O)[nH]c1=O 2650129 BFDKKPFDHUYHQY-UHFFFAOYSA-N 245.666 -0.050 50 40 BBGB O=S(=O)(O)CS(=O)(=O)OCCCl 5501712 NZOOWABQEHAVGR-UHFFFAOYSA-N 238.670 -0.583 50 40 BBGB CC[C@]1(C)NC(=O)N(NC(=O)CCl)C1=O 12504881 UDLZRULAKSUQDH-QMMMGPOBSA-N 233.655 -0.023 50 40 BBGB Cn1cccc1C(=O)NNS(C)(=O)=O 32780574 YGFHYJSZSBTDPS-UHFFFAOYSA-N 217.250 -0.781 50 40 BBGB OB(O)c1cccc(Br)c1O 196721238 WILLYOUMVYALAT-UHFFFAOYSA-N 216.827 -0.166 50 40 BBGB CS(=O)(=O)Nc1ccc(C(=O)NN)cc1 13997751 JZJAJRLLYXEWGP-UHFFFAOYSA-N 229.261 -0.338 50 40 BBGB O=C(CO)N/N=C/c1ccccc1C(=O)O 408982385 XTZPZEJZJGDPHF-VZUCSPMQSA-N 222.200 -0.173 50 40 BBGB COC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1Cl 3065298 OGMYJBKGYCROSY-CRCLSJGQSA-N 227.669 -0.253 50 40 BBGB CCOC(=O)NNC(=S)N1CCOCC1 72242869 ILSYSDTVYZTJCM-UHFFFAOYSA-N 233.293 -0.146 50 40 BBGB NNC(=O)CNC(=O)c1ccc2c(c1)OCO2 293880 VIFXTJJUIHLFOS-UHFFFAOYSA-N 237.215 -0.865 50 40 BBGB COC(=O)[C@H]1CC(=O)NN(C(=O)CCl)C1 1393316 FAJFZYQBNQJTSV-YFKPBYRVSA-N 234.639 -0.722 50 40 BBGB CO[C@@H]1[C@H](F)C(=O)C[C@@H]2C(=O)OC(=O)[C@H]21 261491069 FFYQNSULPIZGAL-HJEFZAFNSA-N 216.164 -0.372 50 40 BBGB COC(=O)[C@@](O)(NC(=O)CCl)C(F)(F)F 2306144 KVJUINQSGSYVKS-YFKPBYRVSA-N 249.572 -0.235 50 40 BBGB C[C@@H]1N(NC(N)=O)C(N)=C(C#N)C1(C#N)C#N 2278806 MYCONCVOSKDMAX-YFKPBYRVSA-N 231.219 -0.999 50 40 BBGB CN(C)/C=C(\C#N)[C@](O)(NN)C(F)(F)F 20404875 LYYDRFAHKXBQKD-BMMSZFGTSA-N 224.186 -0.330 50 40 BBGB N#CC1=C(N)N2C(=O)CSC2=C(C(N)=O)C1 201398 KTLUVOGTJWATKR-UHFFFAOYSA-N 236.256 -0.644 50 40 BBGB C[C@H](Cl)C(=O)N1CCNC(=O)[C@@H]1C 82475721 VSOUXLSUYSPYHH-WDSKDSINSA-N 204.657 -0.039 50 40 BBGB [N-]=[N+]=CC(=O)N[C@@H](Cc1ccccc1)C(=O)NN 5496260 FFXUBAKZYLGEDQ-VIFPVBQESA-N 247.258 -0.996 50 40 BBGB COC(=O)CON=C(C(=O)O)C(=O)CCl 255004240 VKFHPXSFQRCNQW-UHFFFAOYSA-N 237.595 -0.576 50 40 BBGB Cc1c(C(=O)NN)sc(C(=O)NN)c1C 1652209 ANEHEGOFLOCSLQ-UHFFFAOYSA-N 228.277 -0.428 50 40 BBGB NC(=S)NNC(=O)c1ccccc1N 5589381 IVCHJJHRCCWAJB-UHFFFAOYSA-N 210.262 -0.253 50 40 BBGB COc1cc(=O)[nH]c(NC(=O)CCl)n1 12778412 CVBKWCAZYIDJHD-UHFFFAOYSA-N 217.612 -0.044 50 40 BBGB in-vitro CCCC[C@]1(/C=N\NC(N)=O)NC(=O)NC1=O 17284520 DGVNHJQSVVEVBY-QQCYMQAYSA-N 241.251 -0.591 50 40 BBGB COCCNC(=O)C(=O)N/N=C/c1ccco1 5511730 AFEIMNICFDBJLY-KPKJPENVSA-N 239.231 -0.508 50 40 BBGB Nc1nccnc1C(=O)NNC(=O)C1CC1 29509359 WTZSYSNFVRGJSY-UHFFFAOYSA-N 221.220 -0.770 50 40 BBGB CCn1ncc2c1CC[C@H](C(=O)NN)C2 575423959 HVJMFDCUAHWBJA-ZETCQYMHSA-N 208.265 -0.002 50 40 BBGB O=C(O)c1ncn2c(=O)n(CCCl)nnc12 1482771 FOGTXLLWVRUBDH-UHFFFAOYSA-N 243.610 -0.777 50 40 BBGB C[C@@H](NC(=O)Cc1ccccc1)C(=O)NN 1727831 AIVATSUHQJPGDE-MRVPVSSYSA-N 221.260 -0.276 50 40 BBGB O=C1OC(=O)[C@@H]2C[C@H]3C(=O)OC(=O)[C@H]3C[C@H]12 100286948 LJMPOXUWPWEILS-RJYLNQFNSA-N 224.168 -0.588 50 40 BBGB CS(=O)(=O)CS(=O)(=O)OCCCl 1578321 SEHSPJCWCBQHPF-UHFFFAOYSA-N 236.698 -0.426 50 40 BBGB C[C@H]1NC(=O)NC(=O)[C@H]1Br 1676548 YNKXBXZKSWQILN-GBXIJSLDSA-N 207.027 -0.022 50 40 BBGB NC(=O)N/N=C1/CC[C@@H](O)C[C@H]1CC(=O)O 100134788 GFUGHMNSMAXSJC-MWBQWYCDSA-N 229.236 -0.354 50 40 BBGB in-vitro CC(C)[C@@H](C(=O)NN)N1CCN(C)CC1 22539158 PUFWRRNWVQRIAE-VIFPVBQESA-N 214.313 -0.752 50 40 BBGB CN1CCN(S(=O)(=O)CCl)CC1 82511961 YCWREUFSOKGQCH-UHFFFAOYSA-N 212.702 -0.240 50 40 BBGB OC[C@H](O)CI 5131781 GLJRUXJFSCIQFV-GSVOUGTGSA-N 201.991 -0.225 50 40 BBGB biogenic,in-vitro O=C(CN1CSCC1=O)NNC(=O)C1CC1 57987036 PTMQKWJXRUTFRB-UHFFFAOYSA-N 243.288 -0.923 50 40 BBGB CC(=O)O[C@]1(CC(=O)O)CC(=O)OC1=O 100506896 NZWRMXCRZDAECH-MRVPVSSYSA-N 216.145 -0.764 50 40 BBGB biogenic N[C@H](COC(=O)NCCCl)C(=O)O 2033306 YDWQYNZHRNUKSL-SCSAIBSYSA-N 210.617 -0.637 50 40 BBGB NC(=O)C(=O)N/N=C/c1ccccc1O 3526872 GXYHMKBVYUPOLU-VZUCSPMQSA-N 207.189 -0.672 50 40 BBGB O=C1OC(=O)[C@@H]2C3C=CC([C@H]12)[C@H]1C(=O)OC(=O)[C@@H]31 100507535 XLOGCGOPKPCECW-MRQPTWQJSA-N 248.190 -0.566 50 40 BBGB CCC[C@@H](C(=O)NN)N1CCOCC1 22123621 MLEFCFTUCWLODS-QMMMGPOBSA-N 201.270 -0.523 50 40 BBGB C[C@H]1C(=O)NN=C1C(=O)N/N=C/c1ccco1 100552614 WAQFGGASBODNBJ-VUSGQZFOSA-N 234.215 -0.148 50 40 BBGB Cn1nnc(N2C[C@@H](C(=O)Cl)CC2=O)n1 45887887 DCTCQTMBHZISLW-BYPYZUCNSA-N 229.627 -0.672 50 40 BBGB CCn1nnc(N2C[C@@H](C(=O)Cl)CC2=O)n1 45887918 QOXHKRLEQNLONL-YFKPBYRVSA-N 243.654 -0.189 50 40 BBGB CO[C@H]1[C@H]2C(=O)OC(=O)[C@@H]2CC(=O)[C@@H]1F 96171708 FFYQNSULPIZGAL-DAXDWZTDSA-N 216.164 -0.372 50 40 BBGB N[C@@H]1CSSC[C@H](C(=O)O)NC1=O 1708690 NLBLLPROASDPSC-QWWZWVQMSA-N 222.291 -0.722 50 40 BBGB NC(=O)C(=O)N/N=C/c1ccc([N+](=O)[O-])o1 1666628 AJSKOLZKIUMPPG-YCRREMRBSA-N 226.148 -0.877 50 40 BBGB in-man NNC(=O)c1cn(-c2cnccn2)cn1 72221341 ZXMPQMUBTBZUHZ-UHFFFAOYSA-N 204.193 -0.734 50 40 BBGB O=S1(=O)OCCOS(=O)(=O)C1Cl 73417799 FOZZBKCQELZCLH-UHFFFAOYSA-N 236.654 -0.785 50 40 BBGB CC(=O)N[C@](C)(NC(=O)CCl)C(=O)O 1737839 QUHGPNAKJAJAPQ-SSDOTTSWSA-N 222.628 -0.722 50 40 BBGB O=C(Cl)O[C@@H]1CS(=O)(=O)C[C@H]1O 5161078 MASAJYQWFFACPZ-QWWZWVQMSA-N 214.626 -0.480 50 40 BBGB NC(=O)NC(NC(N)=O)C(Cl)Cl 3121661 CWTAZFSNGDMQLB-UHFFFAOYSA-N 215.040 -0.547 50 40 BBGB CNC(=O)C(=O)N/N=C/c1cccc(OC)c1 59386525 BBWXFUBOIXNEPG-NTUHNPAUSA-N 235.243 -0.109 50 40 BBGB CCCC[C@]1(/C=N/NC(N)=O)NC(=O)NC1=O 1602409 DGVNHJQSVVEVBY-JTTRITNRSA-N 241.251 -0.591 50 40 BBGB CCCC(=O)NCC(=O)NNC(=O)OCC 3112811 AMGFCFDMCAALNL-UHFFFAOYSA-N 231.252 -0.320 50 40 BBGB COC(=O)CC/C(=N\NC(=O)OC)C(=O)OC 16189753 JVKXVBYLURNWRZ-UXBLZVDNSA-N 246.219 -0.175 50 40 BBGB NNC(=O)CS(=O)(=O)NCc1ccccc1 1574719 GEALYFBPENJNED-UHFFFAOYSA-N 243.288 -0.904 50 40 BBGB NNC(=O)CSc1nnc(N)s1 2154671 BKXPHTRNWGYNCN-UHFFFAOYSA-N 205.268 -0.798 50 40 BBGB C[C@@H]1C(=O)NN=C1C(=O)N/N=C/c1ccco1 100552616 WAQFGGASBODNBJ-KJEDMFHHSA-N 234.215 -0.148 50 40 BBGB Cc1ccc(C(=O)NCC(=O)NN)cc1 4201778 KEKIQEZZADFXSH-UHFFFAOYSA-N 207.233 -0.285 50 40 BBGB C[C@@H]1C(=O)NN=C1C(=O)N/N=C\c1cccnc1 100552623 GZOLVTFEAUJTJO-FYZKPRDOSA-N 245.242 -0.346 50 40 BBGB CS(=O)(=O)Nc1cccc(C(=O)NN)c1 1655445 DJKPWESLGPOYMB-UHFFFAOYSA-N 229.261 -0.338 50 40 BBGB COCOc1cc(C)c(B(O)O)c(C)c1 169994212 KAAMSKWLTRGLFW-UHFFFAOYSA-N 210.038 -0.034 50 40 BBGB in-vitro COC(=O)c1ccc2[nH]c(B(O)O)cc2c1 199622353 WBSFVUSUPWXUDY-UHFFFAOYSA-N 219.005 -0.366 50 40 BBGB O=C(NNc1ncccn1)c1cc[n+]([O-])cc1 45075439 MQPBKGVXICDZKT-UHFFFAOYSA-N 231.215 -0.133 50 40 BBGB C[C@]1(OCCO)OC(N)=C(C#N)C1=C(C#N)C#N 59115338 YEFRXWBWOBUJFN-NSHDSACASA-N 246.226 -0.221 50 40 BBGB C/C(=N\NC(N)=O)C1=C(O)[C@@H](C(C)C)NC1=O 102912191 RFJNGPXILPHTIJ-MOLHFAFQSA-N 240.263 -0.003 50 40 BBGB C[C@@H]1C[C@H](CC(=O)NNC(N)=S)C(=O)O1 376790 MRRZEWODDZDCMY-RFZPGFLSSA-N 231.277 -0.808 50 40 BBGB O=C1OC(=O)[C@@H]2[C@H]1[C@H]1CC[C@@]2(C2OCCO2)O1 104152498 OZDFFVFBEAMTHZ-FHZUQPTBSA-N 240.211 -0.394 50 40 BBGB O=C1OC(=O)[C@@H]2C3C=CC([C@H]12)[C@H]1C(=O)OC(=O)[C@H]31 95735993 XLOGCGOPKPCECW-XLXAMCFHSA-N 248.190 -0.566 50 40 BBGB COC(=O)[C@@H]1CCc2cc(B(O)O)ccc2O1 2325695955 OTXOZSQFICICQW-JTQLQIEISA-N 236.032 -0.767 50 40 BBGB Cn1nnc([C@@H](O)CBr)n1 3164538 OFLSRJBMEURCQG-VKHMYHEASA-N 207.031 -0.362 50 40 BBGB Cc1n[nH]c(S[C@H](C)C(=O)NN)n1 26469486 KHXJKEDWGDVEAF-GSVOUGTGSA-N 201.255 -0.416 50 40 BBGB CN(C)C(=O)CN1CCN(C(=O)CCl)CC1 34781258 PQWDXFOGIQKLII-UHFFFAOYSA-N 247.726 -0.542 50 40 BBGB in-vitro CCn1c(N)c(C(=O)CCl)c(=O)[nH]c1=O 4206619 XVUGGWIEWONRKX-UHFFFAOYSA-N 231.639 -0.440 50 40 BBGB in-vitro C[C@H](Cl)C(=O)N[C@H]1CCS(=O)(=O)C1 8390423 BOQBZSCQKJUSAE-WDSKDSINSA-N 225.697 -0.083 50 40 BBGB in-vitro N=C(N)NNC(=O)[C@@H]1COc2ccccc2O1 12062770 NAKKPSKNBAYZHO-QMMMGPOBSA-N 236.231 -0.659 50 40 BBGB NCC(=O)N1CC[C@@H](Br)C1 79390771 FQKPEVRPKVHESE-RXMQYKEDSA-N 207.071 -0.059 50 40 BBGB CN1C(N)=C(C#N)C(=C(C#N)C#N)[C@@]1(C)O 100240564 BMZFHQFLDWAJMJ-SNVBAGLBSA-N 215.216 -0.322 50 40 BBGB CN(C)NP(=O)(NN(C)C)NN(C)C 104355437 PKDDCYDHDBGFNU-UHFFFAOYSA-N 224.249 -0.707 50 40 BBGB CC(C)(NC[C@@H]1CCCO1)C(=O)NN 30769540 PZDCVJDACZAHEZ-ZETCQYMHSA-N 201.270 -0.477 50 40 BBGB N[C@H]1CSSC[C@@H](C(=O)O)NC1=O 1708693 NLBLLPROASDPSC-IMJSIDKUSA-N 222.291 -0.722 50 40 BBGB C=CCNC(=S)NNC(=O)C(C)(C)O 5976450 IKNYHXPFWNDVBX-UHFFFAOYSA-N 217.294 -0.561 50 40 BBGB NNC(=O)Cc1nnc(-c2ccccn2)o1 67341885 MESPHNFFYLPLPQ-UHFFFAOYSA-N 219.204 -0.336 50 40 BBGB Cc1c(C(=O)NN)csc1C(=O)NN 568048 FKDOSDGVDFNNRR-UHFFFAOYSA-N 214.250 -0.736 50 40 BBGB O=C(Cn1cncn1)N/N=C/c1ccccn1 3196736 MUKQHFDFAHZTOV-WLRTZDKTSA-N 230.231 -0.177 50 40 BBGB COc1ccc2c(c1)c(=O)ccn2CC(=O)NN 40175678 HHTKAXBWPQVWKM-UHFFFAOYSA-N 247.254 0.000 50 40 BBGB [C-]#[N+]CC(=O)N1CCN(CCOC)CC1 104899428 OLWMMPZICSRAAD-UHFFFAOYSA-N 211.265 -0.304 50 40 BBGB O=CNNC(=O)CN1C(=O)c2ccccc2C1=O 1715428 GJSSPSABHWQXCU-UHFFFAOYSA-N 247.210 -0.940 50 40 BBGB NC(=O)NNC/C(Cl)=C(/Cl)C(=O)O 17196759 MVHCEQZFPSRLLL-IHWYPQMZSA-N 228.035 -0.067 50 40 BBGB O=C(CN1CCOCC1)N/N=C\c1ccccn1 209316664 HJTZIKWGNXKKCG-ZROIWOOFSA-N 248.286 -0.136 50 40 BBGB CCOC(=O)/C=C/c1ccccc1B(O)O 2297736034 LBHYMJZBKMSWDG-BQYQJAHWSA-N 220.033 -0.057 50 40 BBGB OB(O)c1ccc(OCC2CCC2)nc1 256052132 MAIKRJHIKJSYOV-UHFFFAOYSA-N 207.038 -0.060 50 40 BBGB CCOC(=O)C(=O)NNC(=O)c1cccnc1 28048131 SXZDPKCHXLGLKD-UHFFFAOYSA-N 237.215 -0.594 50 40 BBGB COc1nccc(B(O)O)c1C(F)(F)F 238422304 CHEGGZMAXNZTOQ-UHFFFAOYSA-N 220.943 -0.211 50 40 BBGB OC1(O)CC[C@@]1(O)OCCBr 5048439 CCGRCKMMNKJHKB-ZCFIWIBFSA-N 227.054 -0.439 50 40 BBGB COc1ccc(C[C@@H](N)B(O)O)cc1OC 218524483 WZIHIPLHDKUOSV-SNVBAGLBSA-N 225.053 -0.414 50 40 BBGB C[C@@H]1Oc2ccccc2N(CC(=O)NN)C1=O 19988053 OKVANBJGPODAQP-ZETCQYMHSA-N 235.243 -0.210 50 40 BBGB NC(=O)C(=O)N/N=C/[C@@H]1C[C@H]2C=C[C@H]1C2 230147116 KMJNVKICEWNDHD-ICPVUYPKSA-N 207.233 -0.214 50 40 BBGB CN(C)NC(=O)C[C@H](C(=O)O)n1ccnc1 36136860 NTDGNQPSGKSDNT-SSDOTTSWSA-N 226.236 -0.508 50 40 BBGB C[C@H]1CN(C[C@H](C)C(=O)NN)C[C@@H](C)O1 12504728 DOXDICKGIDCSNM-XHNCKOQMSA-N 215.297 -0.278 50 40 BBGB CC(C)NNC(=O)[C@@H](N)CCC(=O)O 1678592 HGFIFOSVDVQFMV-LURJTMIESA-N 203.242 -0.792 50 40 BBGB O=C(NN=C1NCCCN1)c1ccco1 1645664 GLOYSQORQIPMEA-UHFFFAOYSA-N 208.221 -0.137 50 40 BBGB C[C@](O)(c1cc(C(=O)NN)no1)C1CC1 12401859 SXEXQKYPNXOOHJ-SECBINFHSA-N 211.221 -0.104 50 40 BBGB NCC(=O)N1CC[C@H](Br)C1 79390772 FQKPEVRPKVHESE-YFKPBYRVSA-N 207.071 -0.059 50 40 BBGB O[C@H]1C=C[C@H](Br)[C@@H](O)[C@@H]1O 13543053 SUCAFEYLYXXTPF-UNTFVMJOSA-N 209.039 -0.598 50 40 BBGB CCS(=O)(=O)NNC(=O)c1cccnc1 45929136 CSJNWPAGTUBMFJ-UHFFFAOYSA-N 229.261 -0.334 50 40 BBGB Cc1ccccc1-c1nnn(CC(=O)NN)n1 5885696 MZLQIQZPCOPYSR-UHFFFAOYSA-N 232.247 -0.362 50 40 BBGB CC(=O)N[C@H]1CCN(C(=O)CCl)C1 79416894 ISIKZYXUXLMZLU-ZETCQYMHSA-N 204.657 -0.038 50 40 BBGB O=C(CCl)NC(=O)NC(=O)CCl 1609943 JFALIBBHEAMCHI-UHFFFAOYSA-N 213.020 -0.184 50 40 BBGB NNC(=O)Cc1nnc(-c2cnccn2)o1 67341870 SQWBIZSIZZSVLG-UHFFFAOYSA-N 220.192 -0.941 50 40 BBGB CO[Si](CCNCCN)(OC)OC 195765509 FPFKERZHIGFTEI-UHFFFAOYSA-N 208.334 -0.587 50 40 BBGB C/C(CC/C(C)=N/NC(N)=O)=N/NC(N)=O 16038292 SRZBDYPXDAMGRV-JTAXDKCCSA-N 228.256 -0.145 50 40 BBGB O=Cc1ccc(F)c(B(O)O)c1Cl 169994999 CXODBVFZNUCJEW-UHFFFAOYSA-N 202.377 -0.029 50 40 BBGB in-vitro CCOC(=O)c1ccc(B(O)O)cc1C 642814268 BNELAMOJAKZGCR-UHFFFAOYSA-N 208.022 -0.148 50 40 BBGB O=C(CCl)/N=c1\ncnc2[nH]cnn12 20153787 QMUKKFQQGSGPFO-UHFFFAOYSA-N 212.600 -0.882 50 40 BBGB COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CCl 20397330 GJUSRPVIOIAENC-ZCFIWIBFSA-N 248.666 -0.885 50 40 BBGB Cc1cc(C(=O)NN)cc(C(=O)NN)c1 98213530 ASMBOLCPHHGCAD-UHFFFAOYSA-N 208.221 -0.798 50 40 BBGB CC1=CC(=O)/C(=C/NC(=O)NN)C(=O)O1 17221776 FDFODBXBHLHIKC-HYXAFXHYSA-N 211.177 -0.927 50 40 BBGB CN1C2=CC(=O)/C(=N/NC(N)=O)C=C2C[C@@H]1O 106400704 PAMAFHWPAJOJTP-DAVUEJTQSA-N 236.231 -0.942 50 40 BBGB CCc1c(C)nc(SCC(=O)NN)[nH]c1=O 16161161 SIFZZEUQNDAQBG-UHFFFAOYSA-N 242.304 -0.277 50 40 BBGB Nc1n[nH]c(SSc2n[nH]c(N)n2)n1 71766695 IACLNIRCZDAQJC-UHFFFAOYSA-N 230.282 -0.113 50 40 BBGB CC(=O)N1C[C@H](C(=O)NN)Oc2ccccc21 225328687 VVOYCAWLXPVLLW-SNVBAGLBSA-N 235.243 -0.210 50 40 BBGB CNC(=S)NNC(=O)c1nn(C)cc1Cl 1015961 MAIOKEVTXFVBAA-UHFFFAOYSA-N 247.711 -0.188 50 40 BBGB NNC(=O)[C@H]1CC(c2cccnc2)=NO1 6221952 AGYQCOLGPRZZSV-MRVPVSSYSA-N 206.205 -0.436 50 40 BBGB CCC[C@H](C(=O)NN)N1CCOCC1 22123617 MLEFCFTUCWLODS-MRVPVSSYSA-N 201.270 -0.523 50 40 BBGB Cn1c(=O)n(C)c2cc(/C=N/NC(N)=O)ccc21 408891992 WWJAJFCGPWQRPG-AWNIVKPZSA-N 247.258 -0.121 50 40 BBGB NC(=O)C(=O)N/N=C/c1ccccc1F 3471943 UQPZQKYFAANSRB-LFYBBSHMSA-N 209.180 -0.239 50 40 BBGB CC(C)=NNC(=O)C(=O)NC[C@H]1CCCO1 59434316 OARWGDJYMSICJF-MRVPVSSYSA-N 227.264 -0.206 50 40 BBGB OB(O)c1cnc(N2CCC(F)(F)CC2)nc1 169747358 JNZKLRAPVLOTCM-UHFFFAOYSA-N 243.022 -0.608 50 40 BBGB O=C(O)[C@H](O)SS[C@@H](O)C(=O)O 113109330 GFMVYXDDJXOAQL-QWWZWVQMSA-N 214.220 -0.826 50 40 BBGB N[C@@H]1CSSC[C@@H](C(=O)O)NC1=O 1708691 NLBLLPROASDPSC-DMTCNVIQSA-N 222.291 -0.722 50 40 BBGB CNC(=O)NC(=O)[C@H](Cl)P(=O)(O)O 5510435 WJUFLBBFSXRZQH-UWTATZPHSA-N 230.544 -0.815 50 40 BBGB Nc1nonc1C(=O)N/N=C/c1ccc[nH]1 6320808 ROSGXBOUFORIHH-NYYWCZLTSA-N 220.192 -0.256 50 40 BBGB COC(=O)CC/C(=N/NC(N)=O)C(=O)O 16189734 BDXHEDIFQFIXER-WTKPLQERSA-N 217.181 -0.952 50 40 BBGB Cc1ccc(S(=O)(=O)NCC(=O)NN)cc1 50812 GXVQCCUNWGRZNL-UHFFFAOYSA-N 243.288 -0.737 50 40 BBGB CNC(=O)CNC(=O)NNC(=O)OC(C)(C)C 43709793 RSCFGESLCDXMNQ-UHFFFAOYSA-N 246.267 -0.529 50 40 BBGB N/C(=N\NC(=O)c1cnccn1)c1ccccn1 32501660 BNYPYHZRTUINLE-UHFFFAOYSA-N 242.242 -0.078 50 40 BBGB O=C1CN(Cc2cccnc2)CC(=O)O1 108300463 JWSUVEYUWKLOLE-UHFFFAOYSA-N 206.201 -0.033 50 40 BBGB C[C@@H]1O[C@@H](O[Si](C)(C)C)[C@H](O)[C@H](O)[C@H]1O 238791517 JJWKYZOFMDXOSV-ABXGFROZSA-N 236.340 -0.335 50 40 BBGB CCC[C@@]1(/C=N/NC(N)=O)NC(=O)NC1=O 1602401 ZDRAITKQUIPMFR-JVVDXDAESA-N 227.224 -0.981 50 40 BBGB NNC(=O)c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1 1735451 AYIXMXBEYCCNII-UHFFFAOYSA-N 242.147 -0.188 50 40 BBGB NNC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1 3864758 QMWADEBSOGTBNZ-UHFFFAOYSA-N 238.203 -0.686 50 40 BBGB COC(=O)C[C@H]1C(=O)NCCN1C(=O)CCl 20397328 GJUSRPVIOIAENC-LURJTMIESA-N 248.666 -0.885 50 40 BBGB NNC(=O)Cn1nnnc1-c1ccccc1 32578936 AQVCIABVUCWDLW-UHFFFAOYSA-N 218.220 -0.670 50 40 BBGB O=C(CBr)OCS(=O)(=O)O 5048631 ZCBCDRXAPRSOCH-UHFFFAOYSA-N 233.039 -0.230 50 40 BBGB NNC(=O)COc1cccc2c1OCCO2 15108249 KOQIXBBTALPUHK-UHFFFAOYSA-N 224.216 -0.174 50 40 BBGB OB(O)c1cc(O)ccc1Br 199838303 QKJBDSZGWFHRBP-UHFFFAOYSA-N 216.827 -0.166 50 40 BBGB CN(N=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O 5734924 ZLMJEQGWFPWXSL-UHFFFAOYSA-N 213.153 -0.792 50 40 BBGB CCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl 9305210 SEZGBYLTSMNHRC-RITPCOANSA-N 225.697 -0.083 50 40 BBGB OCC(I)CO 1591777 UQTRRWUQXIOVPL-UHFFFAOYSA-N 201.991 -0.225 50 40 BBGB CC1(C)[C@]2(C)CC[C@@]1(C(=O)NN)[C@@H](O)C2=O 2213347 OGZXDCUCOMZMJZ-XROYCOCOSA-N 226.276 -0.267 50 40 BBGB CN1C[C@@H](C(=O)NN)Oc2ccccc21 225310829 WOZTZLAXMWVUNC-VIFPVBQESA-N 207.233 -0.126 50 40 BBGB CNC(=O)C(=O)N/N=C/c1ccc2c(c1)OCO2 4269217 AQATYIVVJVIAGO-WLRTZDKTSA-N 249.226 -0.389 50 40 BBGB CCOc1cc(B(O)O)c(Cl)cn1 642814302 DMUMNNOZBLLGMV-UHFFFAOYSA-N 201.418 -0.187 50 40 BBGB Cc1cc(C(=O)NN)nn1Cn1cccn1 62701448 HURVQJJDDHSIIE-UHFFFAOYSA-N 220.236 -0.503 50 40 BBGB NC(=O)C(=O)N/N=C/c1ccccc1C(=O)O 3472063 IALHLDXXDBFXPG-LFYBBSHMSA-N 235.199 -0.680 50 40 BBGB Cc1ccnc(Br)c1B(O)O 238464905 GMCPMHQORWIMRT-UHFFFAOYSA-N 215.843 -0.168 50 40 BBGB COc1cc(B(O)O)cnc1Br 238446174 CBWDNGPSBFKVIL-UHFFFAOYSA-N 231.842 -0.468 50 40 BBGB NC(=O)c1cc(Br)cc(B(O)O)c1 642815050 VUEQXFIUMDEIIM-UHFFFAOYSA-N 243.853 -0.772 50 40 BBGB CC(C)Cc1c(N)cc(B(O)O)cc1N 2297736038 OUEVJUPJROEIHF-UHFFFAOYSA-N 208.070 -0.271 50 40 BBGB NNC(=O)CCCNC(=O)c1cccnc1 2274788 XLLUIUZEIQCANJ-UHFFFAOYSA-N 222.248 -0.419 50 40 BBGB NNC(=O)CNC(=O)c1ccccc1F 293859 JXHFGYPXXCMSIZ-UHFFFAOYSA-N 211.196 -0.455 50 40 BBGB C/C(CC/C(C)=N/NC(N)=O)=N\NC(N)=O 16137009 SRZBDYPXDAMGRV-YDWXAUTNSA-N 228.256 -0.145 50 40 BBGB NNC(=O)CNC(=O)Nc1ccccn1 27516672 HNCUAJREWGCSAD-UHFFFAOYSA-N 209.209 -0.807 50 40 BBGB CNC(=S)NNC(=O)Cn1ccc(C)n1 8666435 FWRMZHZXEDCUGH-UHFFFAOYSA-N 227.293 -0.683 50 40 BBGB CC1=CC2=C(C=O)C(=O)[C@@](C)(O)[C@H](O)C2=CO1 1610696 QVMUHZHZYCDMAI-VXGBXAGGSA-N 236.223 -0.006 50 40 BBGB endogenous,in-man NC(=S)NNC(=O)c1ccc2c(c1)OCO2 20759781 JTLSOJPZTHUXRT-UHFFFAOYSA-N 239.256 -0.107 50 40 BBGB N#Cc1ccc(NC(=O)COCC(=O)NN)cc1 4680578 IGDRMYABGXZEPP-UHFFFAOYSA-N 248.242 -0.497 50 40 BBGB O=NN(CCF)C(=O)NC1[C@H](O)CCC[C@H]1O 5459537 RLAKMEUDNKICOY-RNFRBKRXSA-N 249.242 -0.077 50 40 BBGB [C-]#[N+]CC(=O)N1CCN(CCN(C)C)CC1 104899433 MUSWUGKRDWAJJV-UHFFFAOYSA-N 224.308 -0.389 50 40 BBGB CCNC(=O)NNC(=S)NC[C@@H]1CCCO1 9189542 UDILHPOCXSHADY-ZETCQYMHSA-N 246.336 -0.136 50 40 BBGB O=Cc1c(Br)cccc1B(O)O 169748214 WAEUTZBZXUBAAV-UHFFFAOYSA-N 228.838 -0.059 50 40 BBGB in-vitro CC[C@H](C(=O)NN)N1C[C@@H](C)O[C@H](C)C1 36128029 JKYVPQCNYXNBNX-IWSPIJDZSA-N 215.297 -0.136 50 40 BBGB CSc1nc(N(C)NC=O)cc(=O)n1C 1684920 JOKLFDAEFLUMAG-UHFFFAOYSA-N 228.277 -0.401 50 40 BBGB COC(=O)N[C@H]1CS(=O)(=O)C[C@H]1Cl 5002956 OGMYJBKGYCROSY-UHNVWZDZSA-N 227.669 -0.253 50 40 BBGB N#CC1=C(N)N[C@@H](Cc2c[nH]cn2)C1=O 20286225 REPONDWRPCVQLX-ZETCQYMHSA-N 203.205 -0.813 50 40 BBGB COC(=O)/C(C#N)=C/N/C(S)=N\NC(C)=O 17223251 IRECYZNVPROHJZ-GQCTYLIASA-N 242.260 -0.507 50 40 BBGB COCCOCCOc1ccc(B(O)O)cc1 199004724 NCYODRIJBYEQMD-UHFFFAOYSA-N 240.064 -0.592 50 40 BBGB O=C(N[C@H]1CS(=O)(=O)C[C@H]1Cl)C1CC1 9484871 YIXUHXIONUKCGB-RQJHMYQMSA-N 237.708 -0.083 50 40 BBGB O=C1CC(CC(=O)N/N=C/c2cccnc2)=NN1 100942777 MLPMRVPUCZSKSD-NTUHNPAUSA-N 245.242 -0.202 50 40 BBGB CC(=O)NN[C@]1(C)CC(C)=NN1C(C)=O 5296653 ZGYAVDMPVZAWJK-VIFPVBQESA-N 212.253 -0.029 50 40 BBGB CCCC[C@@]1(/C=N\NC(N)=O)NC(=O)NC1=O 17284517 DGVNHJQSVVEVBY-BVBCSLMJSA-N 241.251 -0.591 50 40 BBGB O=C1O[C@H]2[C@@H](Cl)[C@@H]3O[C@@H]2[C@@H]1[C@H]3C(=O)O 101188237 SIIMPOCAYCQRBK-HRANUNHBSA-N 218.592 -0.383 50 40 BBGB CO[Si](OC)(OC)[Si](OC)(OC)OC 195780752 LMQGXNPPTQOGDG-UHFFFAOYSA-N 242.376 -0.179 50 40 BBGB C[C@H]1CN(C(C)(C)C(=O)NN)C[C@@H](C)O1 30769523 YUQIBEJDPYYXQI-OCAPTIKFSA-N 215.297 -0.136 50 40 BBGB O=C(CCl)NC[C@@H]1CCS(=O)(=O)C1 37993136 DDFISWXDPUHHNJ-LURJTMIESA-N 225.697 -0.224 50 40 BBGB in-vitro CC(=O)NC(=S)NNC(=O)c1ccncc1 5976219 MZXYDBACCDOEPD-UHFFFAOYSA-N 238.272 -0.263 50 40 BBGB OB(O)c1ccc(O)cc1OC(F)(F)F 238624436 VFONOIYZYXRMSR-UHFFFAOYSA-N 221.927 -0.029 50 40 BBGB CO[C@@H]1[C@H](F)C(=O)C[C@H]2C(=O)OC(=O)[C@H]12 261491068 FFYQNSULPIZGAL-CEGFXJEYSA-N 216.164 -0.372 50 40 BBGB CN1CC(=O)N(CCCCC(=O)NN)C1=O 43828055 UGVPHAXQDZWUCE-UHFFFAOYSA-N 228.252 -0.959 50 40 BBGB CC1(C)O[C@H]2CO[C@H](CN(N=O)C(N)=O)[C@@H]2O1 4972630 VAOQQYFQXZJKNI-VQVTYTSYSA-N 245.235 -0.033 50 40 BBGB O=C(O)Cc1nonc1NC(=O)CCl 5369172 OZIGQUZMRQAKRE-UHFFFAOYSA-N 219.584 -0.126 50 40 BBGB N/C(=N/OC(=O)CCl)c1cnccn1 5906064 KIECOTQZCXKMAC-UHFFFAOYSA-N 214.612 -0.121 50 40 BBGB CS(=O)(=O)N(CC(=O)NN)C1CCCCC1 574501 MNQPTYCTLGJBQI-UHFFFAOYSA-N 249.336 -0.429 50 40 BBGB CS(=O)(=O)SCCCS(=O)(=O)O 1714115 QRZRJFJCMZVGRN-UHFFFAOYSA-N 234.320 -0.043 50 40 BBGB in-vitro CN(C)NC(=O)N[C@]1(C)CCS(=O)(=O)C1 5551730 ZFAJEFFQUCBOEJ-MRVPVSSYSA-N 235.309 -0.661 50 40 BBGB CC[C@](C)(NC[C@H]1CCCO1)C(=O)NN 22123843 APIZFAQMUVMEAR-SCZZXKLOSA-N 215.297 -0.086 50 40 BBGB CC[C@@H](C(=O)NN)N1C[C@H](C)O[C@H](C)C1 22539031 JKYVPQCNYXNBNX-YIZRAAEISA-N 215.297 -0.136 50 40 BBGB OB(O)c1ccc(-c2ccccn2)nc1 204433536 WQKCDNPPGJJRHG-UHFFFAOYSA-N 200.006 -0.177 50 40 BBGB COCOc1ccc(F)c(F)c1B(O)O 1083799950 FFANQKHRNVPWOC-UHFFFAOYSA-N 217.964 -0.373 50 40 BBGB CC(=O)NNC(=O)C(=O)Nc1nccs1 3091292 OXZWQEDHUHVJRJ-UHFFFAOYSA-N 228.233 -0.751 50 40 BBGB O[C@@H]1[C@H](O)O[C@@H](CCl)[C@H](Cl)[C@@H]1O 5063529 ZIBMGOYQTGGDCE-GKFJPSPNSA-N 217.048 -0.728 50 40 BBGB COCOc1ccc(B(O)O)cc1OC 196467282 IAATTYSEYPYMPK-UHFFFAOYSA-N 212.010 -0.642 50 40 BBGB OB(O)c1c(Br)ccc2c1OCO2 169995420 QYRRTVQPTCHAGY-UHFFFAOYSA-N 244.837 -0.142 50 40 BBGB CSCCCNC(=S)NNC(N)=O 2658419 QRDJFEGGWCJOEC-UHFFFAOYSA-N 222.339 -0.213 50 40 BBGB CS(=O)(=O)O[C@H]1CS(=O)(=O)C[C@@H]1Cl 3123993 XTUMGACBKKJGFC-WHFBIAKZSA-N 248.709 -0.633 50 40 BBGB N#C/C(=C\c1ccccc1B(O)O)C(=O)O 195770952 HPQQIHVORKCBLW-VMPITWQZSA-N 216.989 -0.642 50 40 BBGB CCc1nc(N)cc(SCC(=O)NN)n1 223463210 XHTVYWCKNOTBQP-UHFFFAOYSA-N 227.293 -0.297 50 40 BBGB COC(=O)NNc1ncnc2c1nnn2C 5250375 WZPNAIHVCDQHOJ-UHFFFAOYSA-N 223.196 -0.559 50 40 BBGB CN(C)/C=C(/C#N)C(=O)N/N=C/N(C)C 6371820 DFYPNSKXRDMLHF-FAWHLJIPSA-N 209.253 -0.423 50 40 BBGB CC1(C)[C@]2(C)CC[C@]1(C(=O)NN)[C@@H](O)C2=O 102770852 OGZXDCUCOMZMJZ-WHGOUJPWSA-N 226.276 -0.267 50 40 BBGB N#C/C(=C\n1ccc(=O)[nH]c1=S)C(N)=O 1636633 LAHVLIKAAQJWKW-SNAWJCMRSA-N 222.229 -0.244 50 40 BBGB NC(=O)NC(=O)CI 1666994 LEAQQJITAXQHNQ-UHFFFAOYSA-N 227.989 -0.384 50 40 BBGB O=C(CO)N/N=C/c1ccc(O)c(O)c1 366295 YRGNNRUZRCBPLM-ONNFQVAWSA-N 210.189 -0.460 50 40 BBGB O=C1C=C(NNC(=O)c2ccncc2)CO1 208481 ZDCZRAZQIPKMNK-UHFFFAOYSA-N 219.200 -0.243 50 40 BBGB O=C1C[C@H]2C(=O)C[C@H]1[C@H]1C(=O)OC(=O)[C@@H]21 100880017 DOEBRZGMLPHNHL-DDYGQXQVSA-N 208.169 -0.520 50 40 BBGB Cc1cncc(B(O)O)c1Br 199689236 QKGYFWGCHLEGDH-UHFFFAOYSA-N 215.843 -0.168 50 40 BBGB NNC(=O)c1cn(C[C@H](O)c2ccccc2)nn1 98211126 ILZXHNFTEUCIOD-JTQLQIEISA-N 247.258 -0.385 50 40 BBGB O=C(NNC(=O)[C@@H]1C[C@H]1C(=O)O)c1ccncc1 5522002 VXQVIUGZGPPJNP-HTQZYQBOSA-N 249.226 -0.437 50 40 BBGB OCc1ccc(B(O)O)cc1C(F)(F)F 169748215 JOMSLFNOGULATK-UHFFFAOYSA-N 219.955 -0.123 50 40 BBGB in-vitro CNC(=O)N/N=C\C(C)=N\NC(=O)NC 16952105 GXJIUIWTRPJLCY-WIZYTBDYSA-N 214.229 -0.794 50 40 BBGB COc1c(B(O)O)ccnc1Br 238342664 UTWYKCQAUYVCCU-UHFFFAOYSA-N 231.842 -0.468 50 40 BBGB NC(=O)N/N=C/c1cccc(/C=N/NC(N)=O)c1 3123509 HHCFXIUFAASBHS-ACFHMISVSA-N 248.246 -0.309 50 40 BBGB O=C(CCCl)NN=C1NCCCN1 1645661 IIAWBIBLLSBPKZ-UHFFFAOYSA-N 204.661 -0.415 50 40 BBGB CC1/C(=N\NC(N)=O)CC/C1=N\NC(N)=O 5719199 SBBIUCOCPFYFGY-JTAXDKCCSA-N 226.240 -0.535 50 40 BBGB NCC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 1693519 VCYCPAXLXHPGQM-RUDMXATFSA-N 212.165 -0.403 50 40 BBGB CC(C)=NNC(=O)c1c[nH]c(=O)[nH]c1=O 5186052 KTOXCBRPLLONCK-UHFFFAOYSA-N 210.193 -0.811 50 40 BBGB O=C1COCC(=O)C1I 953065072 QYUOONMIWKYEQM-UHFFFAOYSA-N 239.996 -0.042 50 40 BBGB COc1ccc(/C=N/NC(=O)CO)cc1O 366289 FQAXVRMVGIIZKO-VZUCSPMQSA-N 224.216 -0.157 50 40 BBGB CCc1nnc(NNC(=O)C2CC2)nc1O 28561589 BIJUYSGTBCPGKH-UHFFFAOYSA-N 223.236 -0.007 50 40 BBGB NC1(c2ccc(B(O)O)cc2)CC2(C1)OCCO2 642882515 GFFNIFPYOJMUKI-UHFFFAOYSA-N 249.075 -0.943 50 40 BBGB CC(=O)NNC(=O)Cn1c([N+](=O)[O-])cnc1C 408735922 YQMDMMVLWWNNIP-UHFFFAOYSA-N 241.207 -0.733 50 40 BBGB Nc1nc2ncn(CCCl)c2c(=O)[nH]1 5117721 SULBUWBTSDCEDY-UHFFFAOYSA-N 213.628 -0.059 50 40 BBGB in-vitro Cc1nc(C(=O)N[C@@H](C)C(=O)NN)co1 225314889 MHLHKBYTNICNKQ-BYPYZUCNSA-N 212.209 -0.909 50 40 BBGB CC(=O)OC[C@@]12CC[C@@H](O1)[C@H]1C(=O)OC(=O)[C@@H]12 42784491 LAGVNFBAOLKZJU-KCGFPETGSA-N 240.211 -0.203 50 40 BBGB OB(O)c1c(F)cc(N2CCOCC2)cc1F 202066540 NAOVNRUMPBRELH-UHFFFAOYSA-N 243.018 -0.519 50 40 BBGB OB(O)c1cccc2c(O)cc(O)nc12 257198221 WLIGUARFCMEGQN-UHFFFAOYSA-N 204.978 -0.674 50 40 BBGB NNC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3 3335195 MTXWBBIHVZTPEW-UHFFFAOYSA-N 244.254 -0.054 50 40 BBGB NC(=O)N/N=C1\CC[C@@H](O)C[C@H]1CC(=O)O 33849192 GFUGHMNSMAXSJC-FHMDCKNBSA-N 229.236 -0.354 50 40 BBGB in-vitro CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)OC(=O)[C@@H]12 43693342 PWPCMSHKWATZRS-KCGFPETGSA-N 238.195 -0.427 50 40 BBGB CC12CN3CCN(CC(C3)[C@]1(O)C#N)C2 101074564 KHFDUELOQVLDKG-VQXHTEKXSA-N 207.277 -0.492 50 40 BBGB CN1CCN(/C(N)=C(/C#N)C=C(C#N)C#N)CC1 100270032 SVAMDCNIJMTNCI-VAWYXSNFSA-N 242.286 -0.099 50 40 BBGB NNC(=O)COc1ccc2c(c1)NC(=O)CO2 96541034 VSUFVUDPWATWPQ-UHFFFAOYSA-N 237.215 -0.614 50 40 BBGB O=C(CCl)NCC(=O)N1CCCC1 36378395 OXFMORMLCANNFF-UHFFFAOYSA-N 204.657 -0.036 50 40 BBGB in-vitro C/C(N)=C(\C#N)C(=O)CSc1n[nH]c(N)n1 6312152 POSVLZJQCMZSJH-PLNGDYQASA-N 238.276 -0.196 50 40 BBGB COC(=O)CC/C(CC(=O)OC)=N/NC(N)=O 4748240 DQQMXKTXGMNYQY-WDZFZDKYSA-N 245.235 -0.473 50 40 BBGB Cn1ncc2c1C[C@H](C(=O)NN)CCC2 575425621 VAZICJURTIGBJR-SSDOTTSWSA-N 208.265 -0.095 50 40 BBGB NC(=O)N/N=C1\CCC/C(=N\NC(N)=O)C1 5612771 XQPBAUJQNURZNH-YDWXAUTNSA-N 226.240 -0.391 50 40 BBGB CCNC(=O)c1ccc(B(O)O)c(OC)c1 169995263 LHAPIHFWFYPOQN-UHFFFAOYSA-N 223.037 -0.875 50 40 BBGB O=C1C[C@@H]2[C@@H]3C[C@@H](C(=O)OC3=O)[C@H]2C(=O)O1 100070499 QVEIRZNRYOJFCL-XGVWYHLMSA-N 224.168 -0.588 50 40 BBGB O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1Cl)C1CC1 9484865 YIXUHXIONUKCGB-NKWVEPMBSA-N 237.708 -0.083 50 40 BBGB CN1C(=O)C[C@H](NNC(=O)c2ccncc2)C1=O 100993418 WARDIMIWIAYWJK-QMMMGPOBSA-N 248.242 -0.927 50 40 BBGB CC1=CC(=O)/C(=C\NC(=O)NN)C(=O)O1 104300819 FDFODBXBHLHIKC-HWKANZROSA-N 211.177 -0.927 50 40 BBGB OB(O)c1ccc(Br)cc1O 169995308 CKAUYEXJCBJEED-UHFFFAOYSA-N 216.827 -0.166 50 40 BBGB N[C@H](CCC(=O)OCCCl)C(=O)O 1690150 MILZWEYTOAHZJY-RXMQYKEDSA-N 209.629 -0.040 50 40 BBGB CCCCNC(=O)N/C=C(\C#N)C(N)=O 4430102 VPJUVOFFJJNPNO-VOTSOKGWSA-N 210.237 -0.022 50 40 BBGB Cn1ncc2c1C[C@@H](C(=O)NN)CCC2 575425622 VAZICJURTIGBJR-ZETCQYMHSA-N 208.265 -0.095 50 40 BBGB N#CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 9546951 NNYBRHRSTCXCNT-PHDIDXHHSA-N 236.680 -0.579 50 40 BBGB CO[C@@H]1[C@@H](F)C(=O)C[C@H]2C(=O)OC(=O)[C@@H]12 100645427 FFYQNSULPIZGAL-UMWONPOSSA-N 216.164 -0.372 50 40 BBGB C[C@H]1N(NC(N)=O)C(N)=C(C#N)C1(C#N)C#N 2278807 MYCONCVOSKDMAX-RXMQYKEDSA-N 231.219 -0.999 50 40 BBGB CO[C@@]1(C(=O)NN)COc2ccccc2O1 4152088 OEHXYEPGCQALMS-JTQLQIEISA-N 224.216 -0.210 50 40 BBGB COC(=O)N1CC[C@@](O)(C#N)CN1C(=O)OC 97949428 YKCUCNDBVGWMQM-SECBINFHSA-N 243.219 -0.303 50 40 BBGB CCOC(=O)c1cnc(Cl)c(B(O)O)c1 238272370 ZWWQZOWIKLFKCX-UHFFFAOYSA-N 229.428 -0.409 50 40 BBGB O=C[C@@H](O)[C@@H](O)[C@@H](Cl)[C@@H](O)CCl 5063608 AAKWHPOQUIOZJR-BGPJRJDNSA-N 217.048 -0.886 50 40 BBGB CC1(CC(=O)NNC(N)=S)OCCO1 15423276 SBDLCETTZBQKCI-UHFFFAOYSA-N 219.266 -0.996 50 40 BBGB CC12CN3CCN(CC(C3)[C@@]1(O)C#N)C2 102055111 KHFDUELOQVLDKG-ILDUYXDCSA-N 207.277 -0.492 50 40 BBGB O=C(O)[C@H]1[C@@H]2C(=O)O[C@H]3[C@@H](Cl)[C@@H]1O[C@H]23 101188232 SIIMPOCAYCQRBK-NTNHSIQDSA-N 218.592 -0.383 50 40 BBGB NNC(=O)[C@H]1CCCN(c2ncccn2)C1 14628709 OFEDUSPNRUVVJA-QMMMGPOBSA-N 221.264 -0.317 50 40 BBGB in-vitro CNC(=O)N/N=C/C(C)=N/NC(=O)NC 104125208 GXJIUIWTRPJLCY-ZVSIBQGLSA-N 214.229 -0.794 50 40 BBGB COC(=O)c1cc(B(O)O)cc2[nH]ccc12 2297735890 RCCWPFZOCPWTNB-UHFFFAOYSA-N 219.005 -0.366 50 40 BBGB NNC(=O)C(=O)Nc1ccccc1C(=O)O 15773354 GNXRPOMTPYCTHV-UHFFFAOYSA-N 223.188 -0.687 50 40 BBGB O=C(O)c1c(Cl)ccc(B(O)O)c1F 169995197 QIBCTDACDCASNX-UHFFFAOYSA-N 218.376 -0.143 50 40 BBGB CC(=O)N1CCc2cc(B(O)O)ccc21 206044090 IERYXDICIURWMB-UHFFFAOYSA-N 205.022 -0.725 50 40 BBGB in-vitro C=CCNC(=S)NNC(=O)c1cn(C)nn1 1330103476 COACCKZHLHIXBC-UHFFFAOYSA-N 240.292 -0.890 50 40 BBGB O=C(O)CC[C@H](NC(=O)CCl)C(=O)O 2556572 RYWXHONDNXJXKM-BYPYZUCNSA-N 223.612 -0.341 50 40 BBGB Cc1nccc(B(O)O)c1Br 238487495 CWMZIKRCCDHSKF-UHFFFAOYSA-N 215.843 -0.168 50 40 BBGB O=[N+]([O-])c1ncn(C[C@H](O)CCl)n1 3898317 VZRHVFFSLCNTPI-SCSAIBSYSA-N 206.589 -0.214 50 40 BBGB Cc1ccc(OCC(=O)NCC(=O)NN)cc1 6030141 UCFLPSOQPYMONG-UHFFFAOYSA-N 237.259 -0.520 50 40 BBGB O=C(CCl)N[C@H]1CS(=O)(=O)C[C@H]1Cl 2619148 XPRVHYWQGSYRSB-UHNVWZDZSA-N 246.115 -0.254 50 40 BBGB CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1Cl 9305209 SEZGBYLTSMNHRC-PHDIDXHHSA-N 225.697 -0.083 50 40 BBGB NNC(=O)CNC(=O)NCc1ccco1 2163852 QHVISIDWQWAVOW-UHFFFAOYSA-N 212.209 -0.931 50 40 BBGB C=CCNC(=S)NNC(=O)CCCO 2296707 RMIVFPPWJVDSBD-UHFFFAOYSA-N 217.294 -0.560 50 40 BBGB NNC(=O)Cc1cnc(-c2ccccc2)[nH]c1=O 223454108 COGAQXHKJGJUSW-UHFFFAOYSA-N 244.254 -0.031 50 40 BBGB CN(C)NC(=O)N[C@@]1(C)CCS(=O)(=O)C1 5551700 ZFAJEFFQUCBOEJ-QMMMGPOBSA-N 235.309 -0.661 50 40 BBGB O=C(CCl)O[C@H]1CCS(=O)(=O)C1 4218390 RXSDUBQICRMJIO-YFKPBYRVSA-N 212.654 -0.045 50 40 BBGB in-vitro NNC(=O)Cc1ccc(O)c([N+](=O)[O-])c1 34785121 CKZMTJQJOQRMOX-UHFFFAOYSA-N 211.177 -0.167 50 40 BBGB CC(=O)N[C@@H]1CCN(C(=O)CCl)C1 79416889 ISIKZYXUXLMZLU-SSDOTTSWSA-N 204.657 -0.038 50 40 BBGB CCN(CC)c1nc(B(O)O)cs1 199487688 ZCUQVOOPGYTOGM-UHFFFAOYSA-N 200.072 -0.331 50 40 BBGB NNC(=O)c1cc(N2CCOCC2)on1 224069930 XILXQLZHKUHKJW-UHFFFAOYSA-N 212.209 -0.885 50 40 BBGB CN(C)S(=O)(=O)NNC(=O)c1ccccc1 39891622 ZGFMUKINXGCRRL-UHFFFAOYSA-N 243.288 -0.273 50 40 BBGB O[C@@H]1[C@@H](Br)C=C[C@@H](O)[C@@H]1O 253476077 SUCAFEYLYXXTPF-KCDKBNATSA-N 209.039 -0.598 50 40 BBGB in-vitro N#C[C@@]12CC(C=O)=C(N)[C@]1(C#N)CC(C=O)=C2N 1647980 QHFQDPOTWPBWAH-VXGBXAGGSA-N 242.238 -0.363 50 40 BBGB C/C(=N\NC(=O)C(N)=O)c1ccc(C)o1 6278708 QKYTXIFJYRMIEQ-IZZDOVSWSA-N 209.205 -0.086 50 40 BBGB NNC(=O)[C@H]1CS[C@H](C(F)F)CC(=O)N1 225807049 QUGOQOIMHSVADS-DMTCNVIQSA-N 239.247 -0.768 50 40 BBGB NC(=O)C(=O)N/N=C/c1ccccc1[N+](=O)[O-] 3471836 GIMVPEMGQVXSTF-VZUCSPMQSA-N 236.187 -0.470 50 40 BBGB O=C(N/N=C\c1ccccc1)c1nnn[nH]1 31717280 WVCQLTGQHIJPJH-POHAHGRESA-N 216.204 -0.036 50 40 BBGB C[C@@]1(O)NC(N)=C(C#N)C1=C(C#N)C#N 100251842 OEAHZQNWUZSPSO-VIFPVBQESA-N 201.189 -0.664 50 40 BBGB C[C@@]1(NC(=O)CCl)CCS(=O)(=O)C1 3888126 FFMVOZWDRNWBKN-SSDOTTSWSA-N 225.697 -0.081 50 40 BBGB in-vitro NNC(=O)c1cnc2sccn2c1=O 36962827 ZCJMODNWVLMVAY-UHFFFAOYSA-N 210.218 -0.641 50 40 BBGB O=C1C[C@@H]2C(=O)C[C@H]1[C@H]1C(=O)OC(=O)[C@H]21 100880016 DOEBRZGMLPHNHL-DDHWAKIPSA-N 208.169 -0.520 50 40 BBGB NNC(=O)c1cc(F)c(NN)c(F)c1F 97447170 NTLHMGKLKQZHGN-UHFFFAOYSA-N 220.154 -0.007 50 40 BBGB CN1C(=O)C[C@H](NNC(=O)c2ccccc2)C1=O 100821449 QRDGOQOISAEZJF-VIFPVBQESA-N 247.254 -0.322 50 40 BBGB NC(=O)C(=O)N/N=C/[C@@H]1C[C@@H]2C=C[C@@H]1C2 100956341 KMJNVKICEWNDHD-GTAJOKHJSA-N 207.233 -0.214 50 40 BBGB COC(=O)C[C@H]1CN(C(=O)CCl)NC1=O 72406643 NXESKCMFQCPZRL-YFKPBYRVSA-N 234.639 -0.722 50 40 BBGB O[C@@H](CNCCCl)[C@@H](O)CNCCCl 1671097 JBNBBVLIAWRSAE-YUMQZZPRSA-N 245.150 -0.635 50 40 BBGB O=C1C[C@@H](NC(=O)C(F)(F)F)C(=O)O1 78366686 ABTJOHYOWBAGTP-UWTATZPHSA-N 211.095 -0.493 50 40 BBGB C=CCNC(=O)C(=O)N/N=C/c1ccccn1 59516089 OINAUMRCXXDRJY-RIYZIHGNSA-N 232.243 -0.166 50 40 BBGB NNC(=O)C[C@@H]1Oc2ccccc2NC1=O 72220529 DCTQFLQRWFRVNH-QMMMGPOBSA-N 221.216 -0.234 50 40 BBGB in-vitro CCOC(=O)CN/C(C)=C(/C#N)C(N)=O 100812243 LYWHTKUULPJNEQ-SREVYHEPSA-N 211.221 -0.578 50 40 BBGB Cc1c(Br)cncc1B(O)O 238512392 CAWJQXVDHPVUJD-UHFFFAOYSA-N 215.843 -0.168 50 40 BBGB CCOC(=O)N1CC/C(=N\NC(N)=O)C1 4972885 QDUYFSUORZOSBH-UXBLZVDNSA-N 214.225 -0.127 50 40 BBGB O=C(CCNc1ncccn1)NNC(=O)C1CC1 44872456 INYBUFIRMYWGDT-UHFFFAOYSA-N 249.274 -0.164 50 40 BBGB Cc1cc(C(=O)N(C)C)ccc1B(O)O 224681282 WJHRWLGLPHMHMC-UHFFFAOYSA-N 207.038 -0.623 50 40 BBGB CCC[C@]1(/C=N\NC(N)=O)NC(=O)NC1=O 17284510 ZDRAITKQUIPMFR-YXSUAUNDSA-N 227.224 -0.981 50 40 BBGB Cc1nc2[nH]c(=O)c(C(=O)CCl)c(N)n2n1 49474286 ZVBIRLGSAGMJHU-UHFFFAOYSA-N 241.638 -0.270 50 40 BBGB CN1C[C@H](C(=O)NN)Oc2ccccc21 260746718 WOZTZLAXMWVUNC-SECBINFHSA-N 207.233 -0.126 50 40 BBGB CCNS(=O)(=O)c1cccc(C(=O)NN)c1 225499119 MATWUNJJPJPOIU-UHFFFAOYSA-N 243.288 -0.412 50 40 BBGB N#C[C@@]12CC(C=O)=C(N)[C@@]1(C#N)CC(C=O)=C2N 1647981 QHFQDPOTWPBWAH-TXEJJXNPSA-N 242.238 -0.363 50 40 BBGB CC(C)[C@H](N)C(=O)OC(=O)[C@@H](N)CCCCN 104167906 QLBGTVQJMGDMCR-IUCAKERBSA-N 245.323 -0.504 50 40 BBGB CN(C)/C=N\NC(=O)/C(C#N)=C\N(C)C 104306944 DFYPNSKXRDMLHF-NFNKYSHCSA-N 209.253 -0.423 50 40 BBGB CC(=O)NNC(=O)c1ccccc1CO 1556432 FQEZYTBFBYBCTC-UHFFFAOYSA-N 208.217 -0.040 50 40 BBGB COC(=O)/C(C#N)=C/N1CCNC1=S 6379047 VMFAHVLBDYNGBX-AATRIKPKSA-N 211.246 -0.243 50 40 BBGB COc1ccc(CC(=O)NCC(=O)NN)cc1 4680526 QEMFPHNTSLLFJL-UHFFFAOYSA-N 237.259 -0.656 50 40 BBGB CCNC(=S)NNC(=O)c1cnccn1 1827615 ZZZFSBHZPPHVQB-UHFFFAOYSA-N 225.277 -0.395 50 40 BBGB C/C(=N\NC(=O)C(N)=O)c1cccnc1 5381435 AWFTXBJDDRBGPC-WUXMJOGZSA-N 206.205 -0.593 50 40 BBGB NC(=O)C(=O)N/N=C/c1cc(O)ccc1O 6220226 HVKZOSYAEHZATN-NYYWCZLTSA-N 223.188 -0.967 50 40 BBGB O=S1(=O)CC[C@H](O)[C@H]1Br 64870386 QSDYCRURVQRGJL-IMJSIDKUSA-N 215.068 -0.113 50 40 BBGB CCNc1nc(NCC)nc(C(=O)NN)n1 346374 DJFDYAHDZXILCI-UHFFFAOYSA-N 225.256 -0.661 50 40 BBGB NC(=O)[C@H]1CCCN(C(=O)CCl)C1 7986288 BIXIPUBTNRBWMM-LURJTMIESA-N 204.657 -0.051 50 40 BBGB in-vitro NNC(=O)Cn1ccc(=O)c2ccccc21 40175674 VSTHJFSWYQTPQP-UHFFFAOYSA-N 217.228 -0.009 50 40 BBGB O=C(O)[C@@H]1[C@H]2O[C@H]3[C@@H](OC(=O)[C@H]13)[C@H]2Cl 101188235 SIIMPOCAYCQRBK-PYAXOIPSSA-N 218.592 -0.383 50 40 BBGB CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@H](O)C2=CO1 13374518 QVMUHZHZYCDMAI-NEPJUHHUSA-N 236.223 -0.006 50 40 BBGB endogenous,in-man CCS(=O)(=O)NNC(=O)c1ccc(O)cc1 45929126 SKWNKBWQOJVFMW-UHFFFAOYSA-N 244.272 -0.024 50 40 BBGB O=C(CN1CCOCC1)N/N=C\c1cccnc1 103726374 IDWJEXNPFHPIBM-ZROIWOOFSA-N 248.286 -0.136 50 40 BBGB C1C[C@H]([C@@H]2OCO[C@@H]3COCO[C@@H]32)OO1 104364687 OGRJPUHBCAPYKU-HXFLIBJXSA-N 218.205 -0.179 50 40 BBGB CCOC(=O)/C=C\c1ccc(B(O)O)cc1 195785430 OVNZUEJWYIMMSW-YVMONPNESA-N 220.033 -0.057 50 40 BBGB O=Cc1ccc(B(O)O)c(Cl)c1F 642814735 USTVSJJGJJZPBC-UHFFFAOYSA-N 202.377 -0.029 50 40 BBGB C[C@@H]1C[C@@H](CC(=O)NNC(N)=S)C(=O)O1 376788 MRRZEWODDZDCMY-UHNVWZDZSA-N 231.277 -0.808 50 40 BBGB O=C[C@@H](O)[C@@H](O)[C@H](Cl)[C@@H](O)CCl 5063611 AAKWHPOQUIOZJR-SLPGGIOYSA-N 217.048 -0.886 50 40 BBGB CCn1ncc2c1C[C@H](C(=O)NN)CC2 575422334 BJDNGCFOYATNLS-SSDOTTSWSA-N 208.265 -0.002 50 40 BBGB O=C1OC(=O)[C@H]2[C@@H]1C[C@H]1C(=O)OC(=O)[C@H]21 100069458 NLWBEORDOPDUPM-QTBDOELSSA-N 210.141 -0.978 50 40 BBGB Cn1ccc2cc(B(O)O)ccc2c1=O 198051993 FCEZJUSNCLFFIY-UHFFFAOYSA-N 203.006 -0.782 50 40 BBGB C[C@H]1CN([C@@H](C)C(=O)NN)C[C@H](C)O1 36720453 VSOSMSKWBNAKRA-FXQIFTODSA-N 201.270 -0.526 50 40 BBGB COCOc1cc(F)c(B(O)O)c(F)c1 1083799968 IBKOIJIRTOQSSQ-UHFFFAOYSA-N 217.964 -0.373 50 40 BBGB COc1nccc(Br)c1B(O)O 238422360 UDZNRRMLPZCDET-UHFFFAOYSA-N 231.842 -0.468 50 40 BBGB C[C@H](C(=O)NN)n1ncc2ccccc2c1=O 2532596 BIKKGVIKCZSPIE-SSDOTTSWSA-N 232.243 -0.053 50 40 BBGB CCC12CN3CCN(CC(C3)[C@]1(O)C#N)C2 98045899 WDUUQKNNHNPIST-HTAVTVPLSA-N 221.304 -0.102 50 40 BBGB N#CCC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1Cl 9546954 NNYBRHRSTCXCNT-WDSKDSINSA-N 236.680 -0.579 50 40 BBGB C[C@H]1C[C@@H](CC(=O)NNC(N)=S)C(=O)O1 376787 MRRZEWODDZDCMY-WHFBIAKZSA-N 231.277 -0.808 50 40 BBGB CC(=O)OC[C@]12C=C[C@H](O1)[C@H]1C(=O)OC(=O)[C@@H]12 43693344 PWPCMSHKWATZRS-RFOGZPIASA-N 238.195 -0.427 50 40 BBGB NC(=O)COc1ccc(/C=N/NC(N)=O)cc1 361461 HWSAQWSQXYFKSP-WLRTZDKTSA-N 236.231 -0.447 50 40 BBGB NNC(=O)c1cnn(-c2ccccc2)n1 37388024 QHDPUJMCRUPKIE-UHFFFAOYSA-N 203.205 -0.129 50 40 BBGB CCOC(=O)/C(N)=N/NC(=O)c1ccncc1 6076229 QAOOUHZLAOUNES-UHFFFAOYSA-N 236.231 -0.353 50 40 BBGB CS(=O)(=O)N(CC(=O)NN)c1ccccc1 20416450 JOSKCICUJNVEFX-UHFFFAOYSA-N 243.288 -0.558 50 40 BBGB CS(=O)(=O)O[C@H]1CS(=O)(=O)C[C@H]1Cl 4304348 XTUMGACBKKJGFC-UHNVWZDZSA-N 248.709 -0.633 50 40 BBGB C[C@@H](Cl)C(=O)N1CCNC(=O)[C@H]1C 82475718 VSOUXLSUYSPYHH-PHDIDXHHSA-N 204.657 -0.039 50 40 BBGB CC(C)(C)OC(=O)c1ncccc1B(O)O 169748255 BNTJFADQPGHLGJ-UHFFFAOYSA-N 223.037 -0.283 50 40 BBGB Nc1nc2ncn(C[C@H](O)CCl)c2c(=O)[nH]1 6494070 PIDAKZXLZJQELO-SCSAIBSYSA-N 243.654 -0.699 50 40 BBGB CC(C)(C(=O)NN)S(=O)(=O)N1CCCCC1 62702131 QXYAXYSWPCYIJI-UHFFFAOYSA-N 249.336 -0.429 50 40 BBGB COC(=O)C1(c2ccc(B(O)O)cc2F)CC1 203369475 JSHQAYWOKRJQAW-UHFFFAOYSA-N 238.023 -0.290 50 40 BBGB COCCNC(=O)C/C(C)=N/NC(=O)CC#N 100376231 UXRLZONJWQSSEW-MDWZMJQESA-N 240.263 -0.455 50 40 BBGB NC(=O)C(=O)N/N=C/c1ccc(F)cc1 3471828 FHIHNWQQBHKBHH-LFYBBSHMSA-N 209.180 -0.239 50 40 BBGB O=C(O)c1cc(B(O)O)cnc1Cl 169995194 BYEBVRVKFQUMBP-UHFFFAOYSA-N 201.374 -0.887 50 40 BBGB Cc1ccc(C)n1-c1ncc(B(O)O)cn1 206037499 ZRQQMQHPUSXVLB-UHFFFAOYSA-N 217.037 -0.436 50 40 BBGB CC(=O)N[C@@](C)(NC(=O)CCl)C(=O)O 5663386 QUHGPNAKJAJAPQ-ZETCQYMHSA-N 222.628 -0.722 50 40 BBGB O=C(c1ccc(B(O)O)cc1)N1C=CSC1 604970824 YJSHHPDGGQVFMD-UHFFFAOYSA-N 235.073 -0.016 50 40 BBGB CCN1C(=O)CS/C1=C(\C#N)C(N)=O 12603959 JJCKEJBTRHGDPX-VMPITWQZSA-N 211.246 -0.198 50 40 BBGB COc1ccc(S(=O)(=O)CC(=O)NN)cc1 96511642 VMBVOLXSXACPDL-UHFFFAOYSA-N 244.272 -0.541 50 40 BBGB COC(=O)C1(c2ccc(B(O)O)c(C)c2)CC1 203369457 RPHDGJPSBQDMDX-UHFFFAOYSA-N 234.060 -0.121 50 40 BBGB COCOc1c(F)cc(F)c(B(O)O)c1F 1083800022 RQAWAANZTHLRHV-UHFFFAOYSA-N 235.954 -0.234 50 40 BBGB O=C(CCl)O[C@@H]1CCS(=O)(=O)C1 4218389 RXSDUBQICRMJIO-RXMQYKEDSA-N 212.654 -0.045 50 40 BBGB in-vitro O=C(O)C(=O)NNS(=O)(=O)c1ccccc1 4902722 QGJNIKUMZZGJED-UHFFFAOYSA-N 244.228 -0.919 50 40 BBGB C=CCNC(=O)C(=O)N/N=C/c1ccncc1 59459602 JZJMBSYFTSAQKI-RIYZIHGNSA-N 232.243 -0.166 50 40 BBGB N#CC1=C(N2CCCC2)NC(=O)CC1=O 1645569 DDHHWMQHDTWKOZ-UHFFFAOYSA-N 205.217 -0.094 50 40 BBGB CCOC(=O)NNC(=O)c1cc(O)nc(O)n1 408718485 QRCQVMRLAXOGOM-UHFFFAOYSA-N 242.191 -0.721 50 40 BBGB OCc1ccc(B(O)O)c(Cl)c1F 642814608 MKVWRWZBKIHJER-UHFFFAOYSA-N 204.393 -0.349 50 40 BBGB O=C1C[C@H](NNC(=O)c2ccccc2)C(=O)N1 100096751 ABFKDTFPJXQMDV-QMMMGPOBSA-N 233.227 -0.664 50 40 BBGB OB(O)c1cncc(OCC(F)(F)F)c1 203524558 QCHZDFUJSFGGJV-UHFFFAOYSA-N 220.943 -0.298 50 40 BBGB O=c1cc(CBr)[nH]c(=O)[nH]1 32604887 QKFCIPPOTNXGCH-UHFFFAOYSA-N 205.011 -0.042 50 40 BBGB CC12CN3CCN(CC(C3)/C1=N\NC(N)=O)C2 101862789 HWERWHYKXAXXAQ-UKTHLTGXSA-N 237.307 -0.722 50 40 BBGB CC(C)(C(=O)NN)S(=O)(=O)N1CCCC1 62702129 OGPFKQQKTOAXOL-UHFFFAOYSA-N 235.309 -0.820 50 40 BBGB N=C(N)NNC(=O)c1ccccc1[N+](=O)[O-] 40545257 WXRFUVQFPQGDJJ-UHFFFAOYSA-N 223.192 -0.277 50 40 BBGB CS(=O)(=O)N1CCN(C(=O)CCl)CC1 7784528 IXGKSMHTIHRJSJ-UHFFFAOYSA-N 240.712 -0.671 50 40 BBGB CNC(=O)C(=O)N/N=C/c1ccccc1OC 59371657 DPRVHJJERCIJRI-NTUHNPAUSA-N 235.243 -0.109 50 40 BBGB O=C1CN(Cc2ccncc2)CC(=O)O1 108300467 MFLSAVXGHFEXTC-UHFFFAOYSA-N 206.201 -0.033 50 40 BBGB NNC(=O)c1cc([N+](=O)[O-])cc(C(=O)O)c1O 584577032 MBGAXIHHMHOODQ-UHFFFAOYSA-N 241.159 -0.398 50 40 BBGB O[C@@H]1[C@H](O)O[C@@H](CCl)[C@@H](Cl)[C@@H]1O 5063533 ZIBMGOYQTGGDCE-BYIBVSMXSA-N 217.048 -0.728 50 40 BBGB N[C@@H](CCC(=O)OCCCl)C(=O)O 6561874 MILZWEYTOAHZJY-YFKPBYRVSA-N 209.629 -0.040 50 40 BBGB O[C@H]1[C@H](O)C=C[C@H](Br)[C@@H]1O 38337270 SUCAFEYLYXXTPF-FSIIMWSLSA-N 209.039 -0.598 50 40 BBGB in-vitro NNC(=O)c1nc2n(c1[N+](=O)[O-])CCCC2 45067914 FHVKTKOPAXSCBI-UHFFFAOYSA-N 225.208 -0.269 50 40 BBGB O=C(Cn1cncn1)N/N=C/c1cccnc1 547302 CVYKOTCZODOSPC-WLRTZDKTSA-N 230.231 -0.177 50 40 BBGB COC(=O)[C@](O)(NC(=O)CCl)C(F)(F)F 2306143 KVJUINQSGSYVKS-RXMQYKEDSA-N 249.572 -0.235 50 40 BBGB COc1ccc(C(=O)N[C@@H](C)C(=O)NN)cc1 48513511 ZZZSBSILLSUWFI-ZETCQYMHSA-N 237.259 -0.197 50 40 BBGB NNC(=O)Cc1nc(-c2ccncc2)n[nH]1 26463063 TXLHXLDZGXIRBA-UHFFFAOYSA-N 218.220 -0.601 50 40 BBGB CNC(=O)[C@H]1CCCN1C(=O)CCl 37654298 CGZSJLCMTZDGJU-ZCFIWIBFSA-N 204.657 -0.038 50 40 BBGB in-vitro O=C(CCl)Nc1c[nH]c(=O)[nH]c1=O 4550059 HPHUJFLDBKOWSX-UHFFFAOYSA-N 203.585 -0.760 50 40 BBGB CO[C@@H]1[C@H]2C(=O)OC(=O)[C@@H]2CC(=O)[C@@H]1F 96171707 FFYQNSULPIZGAL-RAZZTCBWSA-N 216.164 -0.372 50 40 BBGB CON(C)C(=O)c1cc(F)cc(B(O)O)c1 169995111 KQSBAHYEQPZQMF-UHFFFAOYSA-N 227.000 -0.861 50 40 BBGB NNC(=O)c1c(O)[nH]c2ccccc2c1=O 18324343 GQVZVVDVXKUTHT-UHFFFAOYSA-N 219.200 -0.163 50 40 BBGB CNC(=S)NNC(=O)c1cc(C)n(C)n1 374913 ADDKCBYORSGQNB-UHFFFAOYSA-N 227.293 -0.533 50 40 BBGB NNC(=O)c1csc(NC(N)=O)n1 3768008 KHVGYAVISSUQHD-UHFFFAOYSA-N 201.211 -0.763 50 40 BBGB CC(C)NNC(=O)[C@H](N)CCC(=O)O 2001035 HGFIFOSVDVQFMV-ZCFIWIBFSA-N 203.242 -0.792 50 40 BBGB CNC(=S)NNC(=O)C(C)(C)n1cncn1 3128112 LCRKKYLSSDHZNM-UHFFFAOYSA-N 242.308 -0.862 50 40 BBGB O=C[C@@H](O)[C@@H](O)[C@H](Cl)[C@H](O)CCl 5063612 AAKWHPOQUIOZJR-KVTDHHQDSA-N 217.048 -0.886 50 40 BBGB N/C(=N\[N+](=O)[O-])N(CCBr)N=O 5828302 MHCFEWLBJZPQFE-UHFFFAOYSA-N 240.017 -0.129 50 40 BBGB CC1(C)[C@@]2(C(=O)NN)CC[C@@]1(C)C(=O)[C@H]2O 101268954 OGZXDCUCOMZMJZ-GGVZMXCHSA-N 226.276 -0.267 50 40 BBGB COC(=O)CO/N=C(\C(=O)O)C(=O)CCl 16696687 VKFHPXSFQRCNQW-TWGQIWQCSA-N 237.595 -0.576 50 40 BBGB O=C1NC(=O)C(Br)C(=O)N1 1716694 BQMHSAAXSOJYOV-UHFFFAOYSA-N 206.983 -0.884 50 40 BBGB COC(=O)c1cc(C#N)cc(B(O)O)c1 206079317 VPBQLBJMWPJVLZ-UHFFFAOYSA-N 204.978 -0.975 50 40 BBGB O=NN(CCF)C(=O)N[C@@H]1CCC(=O)NC1=O 5461896 FNEQMJOJLHQTRX-RXMQYKEDSA-N 246.198 -0.546 50 40 BBGB CNC(=O)NNC(=S)NC[C@H]1CCCO1 9189541 UYWMNKUJVWZFHD-ZCFIWIBFSA-N 232.309 -0.527 50 40 BBGB CN(CC(N)=O)C(=O)N(CCCl)N=O 3811824 HYHJFNXFVPGMBI-UHFFFAOYSA-N 222.632 -0.254 50 40 BBGB investigational C/C(=N\NC(=O)C(N)=O)c1ccc(O)cc1O 18031341 FFNDIGNUTOLLPP-LFYBBSHMSA-N 237.215 -0.577 50 40 BBGB CCC1(CCl)C(=O)NC(=O)NC1=O 1752178 QXDYJQOVBGEWGV-UHFFFAOYSA-N 204.613 -0.012 50 40 BBGB Cn1nc(C(=O)NN)c2ccccc2c1=O 3268268 SECNNFONKGVTDA-UHFFFAOYSA-N 218.216 -0.463 50 40 BBGB in-vitro C[Si](C)(C)CCOCn1cc(B(O)O)cn1 196686998 MOOFQFGJFBDLFR-UHFFFAOYSA-N 242.160 -0.125 50 40 BBGB COC(=O)NNc1ncnc(N)c1[N+](=O)[O-] 3912697 JJTHKUTWMSOJEK-UHFFFAOYSA-N 228.168 -0.350 50 40 BBGB COc1ccc(NC(=O)C(=O)NN)cn1 36948197 MWZQPOSLRHMCPI-UHFFFAOYSA-N 210.193 -0.981 50 40 BBGB Nc1ccc(B(O)O)c(C(F)(F)F)n1 238573415 GKKZEOLRKHYBHR-UHFFFAOYSA-N 205.932 -0.638 50 40 BBGB NC(=O)NC(=O)/C=C/C(=O)OCCCl 1686681 SWZGDZWIALRYAN-OWOJBTEDSA-N 220.612 -0.481 50 40 BBGB C[C@@H](C(=O)NN)n1ncc2ccccc2c1=O 6850521 BIKKGVIKCZSPIE-ZETCQYMHSA-N 232.243 -0.053 50 40 BBGB O=C(O)C[C@@H](NC(=O)C(Cl)Cl)C(=O)O 1722642 UJPDUEPXOIYZFA-UWTATZPHSA-N 244.030 -0.166 50 40 BBGB CC(=O)Nc1cc(C(F)(F)F)c(B(O)O)cn1 203710700 UOAYJMUNDMCFIH-UHFFFAOYSA-N 247.969 -0.261 50 40 BBGB CCN(CC)C(=O)Oc1cnccc1B(O)O 299738095 PPQBRXMTXQEANZ-UHFFFAOYSA-N 238.052 -0.398 50 40 BBGB CN(C)N(C=O)[C@@H]1CCS(=O)(=O)C1 217404222 DVYILVIAGAMQPB-SSDOTTSWSA-N 206.267 -0.892 50 40 BBGB NNC(=O)c1nc2ccccc2[nH]c1=O 20059048 AXOVKTSVRSIVON-UHFFFAOYSA-N 204.189 -0.473 50 40 BBGB Nc1nonc1-n1cc(CCl)nn1 3163203 NBXVDIGTNBHSMR-UHFFFAOYSA-N 200.589 -0.029 50 40 BBGB O=C1C[C@@H]2CS(=O)(=O)[C@H](Cl)[C@@H]2O1 5494932 DONMOISNWBGVRX-PUFIMZNGSA-N 210.638 -0.089 50 40 BBGB O=C(CN1CCOCC1)N/N=C/c1ccncc1 19851545 WMMRREHQXCKDDT-NTEUORMPSA-N 248.286 -0.136 50 40 BBGB CCOC(=O)N1CC/C(=N/NC(N)=O)C1 16952448 QDUYFSUORZOSBH-POHAHGRESA-N 214.225 -0.127 50 40 BBGB CCC/C=N/NC(=O)CCC(=O)NN 27986496 FTMGCTRAGTWBSJ-UXBLZVDNSA-N 200.242 -0.341 50 40 BBGB NNC(=O)C[C@H]1Oc2ccccc2NC1=O 72220530 DCTQFLQRWFRVNH-MRVPVSSYSA-N 221.216 -0.234 50 40 BBGB in-vitro O=C1OC(=O)[C@H]2C3C=CC([C@H]12)[C@H]1C(=O)OC(=O)[C@H]31 95735996 XLOGCGOPKPCECW-SDIAGKKTSA-N 248.190 -0.566 50 40 BBGB c1nnc(SC[Si]23OCN(CO2)CO3)[nH]1 170608292 OSPGEWZEKYYCTG-UHFFFAOYSA-N 246.324 -0.374 50 40 BBGB CO[C@H]1O[C@H](CCl)[C@H](Cl)[C@H](O)[C@H]1O 5606643 VPDVIMQPZYMQKN-PZRMXXKTSA-N 231.075 -0.074 50 40 BBGB C[C@H]1CN(C[C@@H](C)C(=O)NN)C[C@@H](C)O1 12504726 DOXDICKGIDCSNM-HLTSFMKQSA-N 215.297 -0.278 50 40 BBGB CC(=O)N/N=C(/CCC(=O)O)C(=O)O 16139015 FFLLBMHFECZUFF-UITAMQMPSA-N 202.166 -0.572 50 40 BBGB CN1C(=O)[C@@H]2C=C[C@]1(C)[C@H]1C(=O)OC(=O)[C@@H]12 102800928 IWPQPFLLTMQZOM-OJKLQORTSA-N 221.212 -0.281 50 40 BBGB NNC(=O)c1nc(O)c2ccccc2n1 144937 USFNPPAZHOLLBF-UHFFFAOYSA-N 204.189 -0.061 50 40 BBGB CN1C(=O)C[C@@H](NNC(=O)c2ccncc2)C1=O 477655 WARDIMIWIAYWJK-MRVPVSSYSA-N 248.242 -0.927 50 40 BBGB N[C@@H](COC(=O)NCCCl)C(=O)O 1763332 YDWQYNZHRNUKSL-BYPYZUCNSA-N 210.617 -0.637 50 40 BBGB CC/C(NNC(N)=O)=C1/C(=O)NC(=O)N=C1O 9011983 LTGPRFUNTOFGQF-UHFFFAOYSA-N 241.207 -0.970 50 40 BBGB NNC(=O)[C@@H]1CCCN(c2ncccn2)C1 14628707 OFEDUSPNRUVVJA-MRVPVSSYSA-N 221.264 -0.317 50 40 BBGB in-vitro CO[C@@H]1[C@H](F)C(=O)C[C@H]2C(=O)OC(=O)[C@@H]12 261491071 FFYQNSULPIZGAL-QMTIVRBISA-N 216.164 -0.372 50 40 BBGB