smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features Cc1c(C(=O)O)cnn1-c1ccc(N)cc1 111836 QDRIBPWIHXUFBT-UHFFFAOYSA-N 217.228 1.461 10 30 BDCC CN(CCN1CCCC1)c1ccc(N)cc1 19730735 RMTRZUKBXXNAIT-UHFFFAOYSA-N 219.332 1.801 10 30 BDCC CN1CCC(NC(=O)Nc2ccc(N)cc2)CC1 35408210 RNHHPMHQVDPOQX-UHFFFAOYSA-N 248.330 1.485 10 30 BDCC in-vitro CC(C)CN(CCN=[N+]=[N-])CCN(C)C 42779873 RPIGTCOONWOSLB-UHFFFAOYSA-N 213.329 1.816 10 30 BDCC in-vitro CN1N=Cc2ccccc2[C@H](N=[N+]=[N-])C1=O 144413647 ZRFHABMIHMAMTC-VIFPVBQESA-N 215.216 1.844 10 30 BDCC CN(CCN1CCOCC1)c1ccc(N)cc1 19730738 WPVZTXPFONVQJF-UHFFFAOYSA-N 235.331 1.037 10 30 BDCC O=C(O)c1ccc2c(O)c(O)c(O)cc2c1 14815389 VRPSYHQDZWJOAJ-UHFFFAOYSA-N 220.180 1.655 10 30 BDCC Oc1cc2c(cc1O)[C@@]1(CCNC1)CC2 39096574 PKVIUDRPVJREQG-GFCCVEGCSA-N 205.257 1.275 10 30 BDCC COc1c(F)cc(N2CCNCC2)cc1F 87493659 YELLYPZWVJIJFO-UHFFFAOYSA-N 228.242 1.383 10 30 BDCC Oc1ccc2c(c1O)CC[C@@]21CCNC1 39096575 MUIJRCOJLZWZPX-LBPRGKRZSA-N 205.257 1.275 10 30 BDCC CC(C)(C)OC(=O)N1CC[C@](O)(CN=[N+]=[N-])C1 521399186 MKXCOWWXFDXAGP-JTQLQIEISA-N 242.279 1.669 10 30 BDCC COC(=O)c1cc(O)c(O)c(Br)c1 13379433 TZTKLMUXAITOOF-UHFFFAOYSA-N 247.044 1.647 10 30 BDCC CN1CCC[C@@H](c2ccc(O)c(O)c2)C1 33829003 UWXIEGJSOHTCPF-SNVBAGLBSA-N 207.273 1.907 10 30 BDCC Cc1ccc(N=NN2CCC(=O)N2)cc1 382368430 YVGBGMRXIKWXMQ-UHFFFAOYSA-N 204.233 1.731 10 30 BDCC Nc1c(O)c(C(=O)O)cc2ccccc12 1646062 VCJJAJXTFPNHON-UHFFFAOYSA-N 203.197 1.826 10 30 BDCC COC(=O)/C=C1\SC(c2ccccc2)=NC1=O 12367815 UULRQTXXQBUEGC-CLFYSBASSA-N 247.275 1.764 10 30 BDCC CN1N=Cc2ccccc2[C@@H](N=[N+]=[N-])C1=O 144413452 ZRFHABMIHMAMTC-SECBINFHSA-N 215.216 1.844 10 30 BDCC CC(=O)Nc1cc(O)c(O)c(Cl)c1 39096286 POXIUBAZDZWELU-UHFFFAOYSA-N 201.609 1.710 10 30 BDCC C[C@@H](OC(C)(C)C)[C@@H](N=[N+]=[N-])C(=O)O 103619724 HXMZKUWMMRZQKF-PHDIDXHHSA-N 201.226 1.954 10 30 BDCC COc1ccc2c(c1)[C@]1(C)CCN[C@@H]1N2C 32252704 JLWSGVHTOXXQAU-OLZOCXBDSA-N 218.300 1.722 10 30 BDCC C[C@H](NC(=O)OCc1ccccc1)C(=O)C=[N+]=[N-] 96328907 DOUDVLKNDXOMIW-VIFPVBQESA-N 247.254 1.171 10 30 BDCC NC(=O)c1cc(Oc2ccc(N)cc2)ccc1N 5161897 BYSLVGKEWPEEPI-UHFFFAOYSA-N 243.266 1.742 10 30 BDCC COC(=O)[C@H]1CN1c1ccc(OC)cc1 35260912 NYMUGJHOXHESHN-RWANSRKNSA-N 207.229 1.057 10 30 BDCC CC[C@H]1CC[C@@](NCCN=[N+]=[N-])(C(N)=O)C1 85224581 INUZZPGGUKUMTJ-WPRPVWTQSA-N 225.296 1.321 10 30 BDCC C[C@H]1c2c(ccc(O)c2O)[C@H](O)CN1C 32232968 FFPOPDFIKAHFHN-IMTBSYHQSA-N 209.245 1.138 10 30 BDCC Oc1ccc(Br)c(F)c1O 39096627 UYBKSOMLVKZASY-UHFFFAOYSA-N 206.998 1.999 10 30 BDCC CC(C)(C)OC(=O)N1C[C@H](N=[N+]=[N-])CO1 669371698 QSDSEHYPTHMPMW-LURJTMIESA-N 214.225 1.848 10 30 BDCC COc1ccc(N=NN2CCC(=O)N2)cc1 390055754 NHAWCNSLVLGLBW-UHFFFAOYSA-N 220.232 1.431 10 30 BDCC Oc1ccc2c(c1O)CC[C@]21CCNC1 39096576 MUIJRCOJLZWZPX-GFCCVEGCSA-N 205.257 1.275 10 30 BDCC CC(C)(C)OC(=O)N1CC[C@@H](C(=O)C=[N+]=[N-])C1 2265385245 VRKBJAVUMSFGKK-MRVPVSSYSA-N 239.275 1.113 10 30 BDCC CCN(CC)C(=O)c1ccc(O)c(O)c1 45805256 ZGCJRVCUJYJIST-UHFFFAOYSA-N 209.245 1.580 10 30 BDCC CCOC1=NN(c2ccc(N)cc2)C(=O)C1 5316824 IZFXFWHTVIURLG-UHFFFAOYSA-N 219.244 1.356 10 30 BDCC O=C1N=C(O)/C(=C\[C@@H]2CC=CCC2)C(=O)N1 136766 YQCKBDIUSLPKLF-SSDOTTSWSA-N 220.228 1.475 10 30 BDCC [N-]=[N+]=NC[C@@]1(O)[C@@H]2[C@@H]3[C@H]4[C@H]5C[C@@H]3[C@H]1[C@@H]5C[C@H]42 238850476 BUWKCUJCCSTKRV-IHCGBPIYSA-N 217.272 1.806 10 30 BDCC in-vitro O=C1c2ccccc2C(=O)c2sc(=O)sc21 39214578 NAAFFZUJEKEXBY-UHFFFAOYSA-N 248.284 1.945 10 30 BDCC C/C=C/Cc1cc(C=O)c(O)c(O)c1O 45672806 YWDPPZMIBBLYKK-NSCUHMNNSA-N 208.213 1.735 10 30 BDCC Oc1cc2c(cc1O)[C@]1(CCNC1)CC2 39096572 PKVIUDRPVJREQG-LBPRGKRZSA-N 205.257 1.275 10 30 BDCC CC(C)(C)OC(=O)N1CC[C@H](C(=O)C=[N+]=[N-])C1 2265385246 VRKBJAVUMSFGKK-QMMMGPOBSA-N 239.275 1.113 10 30 BDCC [N-]=[N+]=NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@H]5[C@@H](C[C@H]42)[C@@H]1[C@@H]53 238850475 BUWKCUJCCSTKRV-GDQSFJPYSA-N 217.272 1.806 10 30 BDCC in-vitro CC(C)(C)OC(=O)N1CC[C@@](O)(CN=[N+]=[N-])C1 521399187 MKXCOWWXFDXAGP-SNVBAGLBSA-N 242.279 1.669 10 30 BDCC C[C@]1(O)Cc2c3c(c(O)c(O)c21)CCC3 39096462 IBJIWECLMKIBOB-LBPRGKRZSA-N 206.241 1.350 10 30 BDCC CN(C)c1ccc(/N=N/[C@@H]2N(C)C=NN2C)cc1 38652729 XIBATKAFQWPLMT-XROPSADXSA-N 246.318 1.940 10 30 BDCC COc1ccc(N2C[C@H](C)N[C@H](C)C2)cc1 38284077 MJDDAKZXNLIPQG-PHIMTYICSA-N 220.316 1.882 10 30 BDCC C[C@@H]1CC[C@@](O)(c2ccc(O)c(O)c2)CN1 39098600 VPBMQQBMXMSLNK-PELKAZGASA-N 223.272 1.057 10 30 BDCC CN(C)Cc1cccc(O)c1CN(C)C 33605845 HCKPQGBXPQNMKU-UHFFFAOYSA-N 208.305 1.515 10 30 BDCC COC(=O)c1cc2c(O)c(O)ccc2o1 39096801 LZTSYGIVVFBCDB-UHFFFAOYSA-N 208.169 1.631 10 30 BDCC COc1ccc2c(c1)[C@@]1(C)CCN[C@H]1N2C 34455700 JLWSGVHTOXXQAU-QWHCGFSZSA-N 218.300 1.722 10 30 BDCC O=c1ccc(-c2ccc(O)c(O)c2)c[nH]1 45803080 JZAIYBSZSNVXLS-UHFFFAOYSA-N 203.197 1.453 10 30 BDCC CC(C)=C[C@@H](NCc1ccccc1O)C(=O)O 80992 KUSSSTDGWHNLGI-LLVKDONJSA-N 235.283 1.901 10 30 BDCC CNCc1ccc(N2CCCN(C)CC2)cc1 12370639 NOEOYDRQGMQWID-UHFFFAOYSA-N 233.359 1.548 10 30 BDCC CC[C@@H]1CC[C@@](NCCN=[N+]=[N-])(C(N)=O)C1 85224578 INUZZPGGUKUMTJ-SCZZXKLOSA-N 225.296 1.321 10 30 BDCC C[C@@]1(O)Cc2c3c(c(O)c(O)c21)CCC3 45803084 IBJIWECLMKIBOB-GFCCVEGCSA-N 206.241 1.350 10 30 BDCC CCS(=O)(=O)N(C)c1ccc(N)cc1 20374291 ORIHHWFKHNUYDC-UHFFFAOYSA-N 214.290 1.055 10 30 BDCC N=C(N)[C@H]1CCCc2c1ccc(O)c2O 34143075 CNPHJFBUFOBCJJ-QMMMGPOBSA-N 206.245 1.454 10 30 BDCC N[C@H](Cc1ccc(O)c(O)c1)C(F)F 39096413 FTKXOWOYHYYAJM-ZCFIWIBFSA-N 203.188 1.233 10 30 BDCC N#CN=[N+]([O-])c1ccc2oc(=O)ccc2c1 309226542 DOFDHEFJHGIYQO-UHFFFAOYSA-N 215.168 1.868 10 30 BDCC O=C1CCN(C(=O)OCc2ccccc2)CC1=O 536957585 KURHNLXSYOTDJF-UHFFFAOYSA-N 247.250 1.167 10 30 BDCC Cn1c(CN=[N+]=[N-])nnc1C(F)(F)F 2265381532 ZTRQJMHWXCWIHI-UHFFFAOYSA-N 206.131 1.644 10 30 BDCC N=C(NO)C1=Cc2cc(O)c(O)cc2CC1 39098233 SYJORZQDPOSSSP-UHFFFAOYSA-N 220.228 1.383 10 30 BDCC C[C@H](N)Cc1ccc(O)c(O)c1Cl 39096199 BWORGDPGJKMRFF-YFKPBYRVSA-N 201.653 1.641 10 30 BDCC CSC1=NN[C@H](c2ccc(N(C)C)cc2)N1 4306897 IZXCISMKQWZOAM-SNVBAGLBSA-N 236.344 1.578 10 30 BDCC Oc1ccc([C@@H](O)CNC2CCC2)cc1O 6092147 OVTZNVCECJYMDW-LBPRGKRZSA-N 223.272 1.273 10 30 BDCC in-man N=C(NO)c1ccc2cc(O)c(O)cc2c1 39097946 FEBNSQJKMXTLJU-UHFFFAOYSA-N 218.212 1.555 10 30 BDCC CCN(CC)Cc1c(O)ccc(C=O)c1O 14980171 ZWYBOUOVDJXBLZ-UHFFFAOYSA-N 223.272 1.752 10 30 BDCC CC(C)(C)OC(=O)N1CCC(=O)[C@@H](N=[N+]=[N-])C1 218434049 LHHTYHPVISXCIG-ZETCQYMHSA-N 240.263 1.875 10 30 BDCC N[C@@H]1CCc2cc(O)c(O)c3c2[C@H]1CCC3 59504696 HIBLEXFOYWGUER-WCBMZHEXSA-N 219.284 1.791 10 30 BDCC COc1ccc(N2C[C@H](C)N[C@@H](C)C2)cc1 38284078 MJDDAKZXNLIPQG-QWRGUYRKSA-N 220.316 1.882 10 30 BDCC CCOC(=O)CNCc1ccccc1O 5855587 GOHVFLROCZFZMF-UHFFFAOYSA-N 209.245 1.045 10 30 BDCC O=c1ccoc(-c2ccc(O)c(O)c2)c1 39096365 UQZBNJFTFZEDOC-UHFFFAOYSA-N 204.181 1.718 10 30 BDCC Oc1ccc(CN2CCC(O)CC2)c(O)c1 39098686 LLIMGRMTEUMWFI-UHFFFAOYSA-N 223.272 1.055 10 30 BDCC CC(C)(C)SCC(=O)NCCN=[N+]=[N-] 42012438 AOTBNSPMRDACRJ-UHFFFAOYSA-N 216.310 1.945 10 30 BDCC in-vitro N[C@@H](Cc1ccc(O)c(O)c1)C(F)F 39096412 FTKXOWOYHYYAJM-LURJTMIESA-N 203.188 1.233 10 30 BDCC C[C@H]1COCCN1Cc1ccc(N)cc1 35773406 FCZVBLGUSQYADG-JTQLQIEISA-N 206.289 1.490 10 30 BDCC CCOc1ccc(N2CCNCC2)c(C)c1 39098830 DRWAHAXPWKKZEO-UHFFFAOYSA-N 220.316 1.803 10 30 BDCC CC(C)N(C)C1Cc2cc(O)c(O)cc2C1 29227044 AGHQWMQOWPGRQF-UHFFFAOYSA-N 221.300 1.905 10 30 BDCC Nc1ccc(N2C[C@@H]3CC[C@H](C2)O3)cc1 85539991 WSQUKDPLTHJLPN-TXEJJXNPSA-N 204.273 1.636 10 30 BDCC in-vitro CN(C)C1CCN(c2ccc(CN)cc2)CC1 36190845 DPRPPCJNYVHYBF-UHFFFAOYSA-N 233.359 1.676 10 30 BDCC O=C1N=C(O)/C(=C\[C@H]2CC=CCC2)C(=O)N1 3157609 YQCKBDIUSLPKLF-ZETCQYMHSA-N 220.228 1.475 10 30 BDCC CC(=O)Nc1cc(O)c(O)cc1Cl 39096309 OKODNZVDTLGSEK-UHFFFAOYSA-N 201.609 1.710 10 30 BDCC COc1ccc(N(CCCO)CCCO)cc1 96336213 YJDSVYPWCIGGSU-UHFFFAOYSA-N 239.315 1.266 10 30 BDCC CN(C)CC[C@H](O)c1ccc(O)c(O)c1 39097086 LCBMJJAUWPKDAH-VIFPVBQESA-N 211.261 1.083 10 30 BDCC Oc1ccc(CCC2=NCCCN2)cc1O 39098315 CDECLFPORHZOMX-UHFFFAOYSA-N 220.272 1.422 10 30 BDCC O=C(O)c1cc2c(o1)C(=O)c1ccccc1C2=O 95557591 JHHXQQALJIOVBY-UHFFFAOYSA-N 242.186 1.753 10 30 BDCC CCOC(=O)C12CC(CN=[N+]=[N-])(C1)O[C@H]2C 1535647297 JGYDVDSUWDYBRD-WFRXLMHJSA-N 225.248 1.798 10 30 BDCC COCCOCCNc1ccc(N)cc1 33610831 PTMJZCOPVRHVKJ-UHFFFAOYSA-N 210.277 1.344 10 30 BDCC N#CC(C#N)=S1CNc2ccccc21 45238129 BCLNCMXRLDZGNZ-UHFFFAOYSA-N 201.254 1.917 10 30 BDCC Nc1ccc(Nc2ccc(N)cn2)nc1 5425398 JVRBFCPMIHJUPC-UHFFFAOYSA-N 201.233 1.385 10 30 BDCC CN(C)CC[C@@H](O)c1ccc(O)c(O)c1 39097087 LCBMJJAUWPKDAH-SECBINFHSA-N 211.261 1.083 10 30 BDCC CC(C)(C)OC(=O)N1CCC(=O)[C@H](N=[N+]=[N-])C1 218433963 LHHTYHPVISXCIG-SSDOTTSWSA-N 240.263 1.875 10 30 BDCC COc1ccc(N2CCN(N=O)CC2)cc1 39348151 JOLPXZBXQHYGDW-UHFFFAOYSA-N 221.260 1.499 10 30 BDCC OC[C@H]1CCCN1Cc1c(O)cccc1O 39098655 YEABCDRJAGAZEJ-SECBINFHSA-N 223.272 1.055 10 30 BDCC CN(C)[S@](C)(=O)=NCc1ccc(N)cc1 642882348 UIHXJOVETIDTAY-OAHLLOKOSA-N 227.333 1.343 10 30 BDCC O=C(CN1CCCC1)c1ccc(O)c(O)c1 2018254 KSZQAZXCZAHBPB-UHFFFAOYSA-N 221.256 1.376 10 30 BDCC [N-]=[N+]=NCc1ccc(S(N)(=O)=O)cc1 200604124 VIAJRIXODOQXIC-UHFFFAOYSA-N 212.234 1.144 10 30 BDCC Nc1ccc(CNC2CCOCC2)cc1 238639935 QWEHMFGXIYYLBI-UHFFFAOYSA-N 206.289 1.537 10 30 BDCC CN(C)[S@@](C)(=O)=NCc1ccc(N)cc1 642882344 UIHXJOVETIDTAY-HNNXBMFYSA-N 227.333 1.343 10 30 BDCC CC(=O)NCCCc1ccc(O)c(O)c1 38435330 ZNULILPHHZAMNE-UHFFFAOYSA-N 209.245 1.167 10 30 BDCC C[C@@H](N)Cc1ccc(O)c(O)c1Cl 39096201 BWORGDPGJKMRFF-RXMQYKEDSA-N 201.653 1.641 10 30 BDCC O=C1CCN(c2ccc3c(c2)OCCO3)CC1 19518643 YVVARDOVOUZQCJ-UHFFFAOYSA-N 233.267 1.627 10 30 BDCC Cc1cc(=O)n(-c2ccc(N)cc2)n1C 1601766 QDLDREBTKRYEQB-UHFFFAOYSA-N 203.245 1.067 10 30 BDCC CCOC(=O)C(CCN=[N+]=[N-])C(=O)OCC 98096590 FHBJRGJRRURUCZ-UHFFFAOYSA-N 229.236 1.429 10 30 BDCC in-vitro Oc1ccc([C@H](O)CNC2CCC2)cc1O 551 OVTZNVCECJYMDW-GFCCVEGCSA-N 223.272 1.273 10 30 BDCC in-man COc1ccnc(Nc2ccc(N)cc2)n1 63063585 DNILLVZDGRGJCT-UHFFFAOYSA-N 216.244 1.811 10 30 BDCC CC1(C)O[C@@H]2C(Cl)=C[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]2O1 38676133 GVJMONFZRKSIRM-OSMVPFSASA-N 245.666 1.683 10 30 BDCC NNc1cccc2c1C(=O)c1ccccc1C2=O 82303433 JISJFZUSRPVXMI-UHFFFAOYSA-N 238.246 1.748 10 30 BDCC [N-]=[N+]=NC[C@@]1(O)[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@@H]([C@@H]2[C@@H]53)[C@@H]41 238850477 BUWKCUJCCSTKRV-UVMZSPEXSA-N 217.272 1.806 10 30 BDCC in-vitro Nc1nc(N)c(/N=N/c2ccccc2)c(N)n1 17822230 NGELHFCRZYMVNZ-WUKNDPDISA-N 229.247 1.639 10 30 BDCC CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1CN=[N+]=[N-] 197069685 QWIHXIKBPWFJJM-YUMQZZPRSA-N 242.279 1.667 10 30 BDCC O=[N+]([O-])c1ccc2c(NO)cc[n+]([O-])c2c1 95882211 ZXPZKFSTBSCCMT-UHFFFAOYSA-N 221.172 1.183 10 30 BDCC CCO/C(C)=C1/SC(=S)NC1=O 12341818 MOWRYXSVQDYHLJ-SNAWJCMRSA-N 203.288 1.402 10 30 BDCC COc1ccc(N2C[C@@H](C)N[C@H](C)C2)cc1 38284079 MJDDAKZXNLIPQG-GHMZBOCLSA-N 220.316 1.882 10 30 BDCC FCCOc1ccc(N2CCNCC2)cc1 87774529 JLDPFWAZFIUMLR-UHFFFAOYSA-N 224.279 1.445 10 30 BDCC C[C@@H]1COCCN1Cc1ccc(N)cc1 35773405 FCZVBLGUSQYADG-SNVBAGLBSA-N 206.289 1.490 10 30 BDCC Cc1cc(C)c(C=C2C(=O)OC(C)(C)OC2=O)[nH]1 111409 HXAIFAOAYYVVFI-UHFFFAOYSA-N 249.266 1.851 10 30 BDCC COC(=O)Cn1ccc2cc(N)ccc21 36949988 FPNXFJVIMBJDBY-UHFFFAOYSA-N 204.229 1.397 10 30 BDCC CC[C@H]1CC[C@](NCCN=[N+]=[N-])(C(N)=O)C1 85224576 INUZZPGGUKUMTJ-WCBMZHEXSA-N 225.296 1.321 10 30 BDCC COc1ccc2c(c1)[C@@]1(C)CCN[C@@H]1N2C 34455699 JLWSGVHTOXXQAU-CHWSQXEVSA-N 218.300 1.722 10 30 BDCC O=Cc1cc(Br)c(O)nc1O 238698597 JDCDXODBJIXOJO-UHFFFAOYSA-N 218.006 1.068 10 30 BDCC [N-]=[N+]=NS(=O)(=O)c1cccc(C(=O)O)c1 4951445 GZNPNQZOGITHGL-UHFFFAOYSA-N 227.201 1.384 10 30 BDCC C[C@@H]1c2c(ccc(O)c2O)[C@@H](O)CN1C 39096819 FFPOPDFIKAHFHN-MUWHJKNJSA-N 209.245 1.138 10 30 BDCC CCN[C@@H](C)C(=O)c1ccc(O)c(O)c1 33610781 MMTPCMCJFNWHLO-ZETCQYMHSA-N 209.245 1.279 10 30 BDCC O=C(O)c1c(F)c(O)c(O)c(F)c1F 39096728 YUHVKHYMBFPRNG-UHFFFAOYSA-N 208.091 1.213 10 30 BDCC Nc1ccc(O[C@@H]2CCCC[C@H]2O)cc1 38055883 JHMFYABGGPNZRG-VXGBXAGGSA-N 207.273 1.951 10 30 BDCC COc1cc2c(c(O)c1OC)[C@H](C)N(C)CC2 5752362 NKHMWHLJHODBEP-QMMMGPOBSA-N 237.299 1.958 10 30 BDCC biogenic CC(C)(C)OC(=O)NC1(C(=O)C=[N+]=[N-])CCC1 2265378603 CQVCTBKVLVBBDE-UHFFFAOYSA-N 239.275 1.304 10 30 BDCC OC[C@@H]1CCCN1Cc1c(O)cccc1O 39098657 YEABCDRJAGAZEJ-VIFPVBQESA-N 223.272 1.055 10 30 BDCC [N-]=[N+]=NC1=C(Br)C(=O)OC1 2265385394 RFHXKZKNJUGESE-UHFFFAOYSA-N 203.983 1.460 10 30 BDCC COc1ccc(N2C[C@H]3C[C@@H]2CN3)cc1 96191148 IACCJBSRBQSTTF-MWLCHTKSSA-N 204.273 1.246 10 30 BDCC NCCc1cccc2cc(O)c(O)cc12 39096354 OODPBVDVJOAZHH-UHFFFAOYSA-N 203.241 1.752 10 30 BDCC CCOC(=O)C12COC(CN=[N+]=[N-])(C1)C2 1536219905 WXVQZCUHIRLYBX-UHFFFAOYSA-N 211.221 1.409 10 30 BDCC Cc1nnc(COc2ccc(N)cc2)n1C 35696478 LOTRBXGAYLDYFA-UHFFFAOYSA-N 218.260 1.285 10 30 BDCC in-vitro CN(CCC(=O)C=[N+]=[N-])C(=O)OC(C)(C)C 2265378628 PWKKUFRBDJPHON-UHFFFAOYSA-N 227.264 1.113 10 30 BDCC CN(C)[C@H]1CCc2cc(O)c(O)cc2C1 5965207 JWLJBTDXCBIGBW-JTQLQIEISA-N 207.273 1.517 10 30 BDCC O=C1c2cc(O)ccc2C(=O)c2c(O)cccc21 39256402 YGSFPSZUXJSSLF-UHFFFAOYSA-N 240.214 1.873 10 30 BDCC CC(C)=C[C@H](NCc1ccccc1O)C(=O)O 80988 KUSSSTDGWHNLGI-NSHDSACASA-N 235.283 1.901 10 30 BDCC Oc1c(F)ccc(Br)c1O 39096610 KDNIPXAMGPMTEU-UHFFFAOYSA-N 206.998 1.999 10 30 BDCC CN(C)[S@](C)(=O)=Nc1ccc(N)cc1 642882231 FRCOKWWUUHXMTO-CQSZACIVSA-N 213.306 1.475 10 30 BDCC [N-]=[N+]=NCN1C(=O)c2ccccc2C1=O 6117090 GYJLEUNDCSFOHT-UHFFFAOYSA-N 202.173 1.550 10 30 BDCC in-vitro Cn1c(C(=O)O)cc2cc(O)c(O)cc21 39096635 LKKBPYKGIFSFTQ-UHFFFAOYSA-N 207.185 1.288 10 30 BDCC Cc1cccc(N=NN2CCC(=O)N2)c1 254392885 IHTGIJJZABUXDC-UHFFFAOYSA-N 204.233 1.731 10 30 BDCC CC(C)(C)OC(=O)N1C[C@@H](N=[N+]=[N-])CO1 642883042 QSDSEHYPTHMPMW-ZCFIWIBFSA-N 214.225 1.848 10 30 BDCC Oc1ccc2c(c1O)CCC[C@H]2C1=NCCN1 6091782 LYRNYBCBYWDTIF-SNVBAGLBSA-N 232.283 1.519 10 30 BDCC N=C(N)[C@@H]1CCCc2c1ccc(O)c2O 34143074 CNPHJFBUFOBCJJ-MRVPVSSYSA-N 206.245 1.454 10 30 BDCC [N-]=[N+]=NC[C@]1(O)[C@H]2[C@H]3C[C@@H]4[C@@H]5[C@H]3[C@H]1[C@@H]5C[C@H]42 238850478 BUWKCUJCCSTKRV-WBRAHKNMSA-N 217.272 1.806 10 30 BDCC in-vitro O=C(NCc1ccccc1O)c1ccncc1 82279013 LSTDNYDLVJXXEK-UHFFFAOYSA-N 228.251 1.717 10 30 BDCC Nc1ccc(CN2CCN(C3CC3)CC2)cc1 42317629 XAIXMLZCBNHJKI-UHFFFAOYSA-N 231.343 1.549 10 30 BDCC CC(=O)N(C)CCc1ccc(O)c(O)c1 38974498 GSGBFADWQJNFOJ-UHFFFAOYSA-N 209.245 1.119 10 30 BDCC CC[C@@H]1CC[C@](NCCN=[N+]=[N-])(C(N)=O)C1 85224573 INUZZPGGUKUMTJ-PSASIEDQSA-N 225.296 1.321 10 30 BDCC Nc1ccc(OCc2cnccn2)cc1 31979731 CXDYYUIVVLLYOE-UHFFFAOYSA-N 201.229 1.638 10 30 BDCC CN(C)c1ccc(/N=N/[C@H]2N(C)C=NN2C)cc1 96336585 XIBATKAFQWPLMT-TZFAWSOVSA-N 246.318 1.940 10 30 BDCC CC(C)(C)OC(=O)NCCOCCN=[N+]=[N-] 38857172 OIGBULWLGULHNH-UHFFFAOYSA-N 230.268 1.838 10 30 BDCC CCOC(=O)c1cc2cc(O)c(O)cc2[nH]1 13328512 LOEPZYUWYZWRJE-UHFFFAOYSA-N 221.212 1.756 10 30 BDCC COc1ccc(N2C[C@@H]3C[C@H]2CN3)cc1 225881734 IACCJBSRBQSTTF-ONGXEEELSA-N 204.273 1.246 10 30 BDCC CC1(C)OC(=O)C(=CNc2ccncc2)C(=O)O1 100483682 AGLOTESXAWEWRC-UHFFFAOYSA-N 248.238 1.214 10 30 BDCC C[C@H]1c2c(ccc(O)c2O)[C@@H](O)CN1C 39096920 FFPOPDFIKAHFHN-RCOVLWMOSA-N 209.245 1.138 10 30 BDCC Oc1cc2c(cc1O)Cn1ccnc1C2 39096231 BQUKPRPHYZNSID-UHFFFAOYSA-N 202.213 1.247 10 30 BDCC CN(C)/C=C1\C(=O)N(C)N=C1c1ccccc1O 34171259 DXSWVDQERSYGJW-NTMALXAHSA-N 245.282 1.014 10 30 BDCC CC(C)NC[C@H](O)COc1ccc(N)cc1 5138348 MBHQWSSJIBMVIA-NSHDSACASA-N 224.304 1.007 10 30 BDCC CC(=O)NCCc1cc(C)c(O)c(O)c1 39096902 FKQMJDIZDRYDNF-UHFFFAOYSA-N 209.245 1.085 10 30 BDCC CN1Cc2cc(O)c(O)cc2C(C)(C)C1 39096593 IUNWFAJFAHSPJJ-UHFFFAOYSA-N 207.273 1.821 10 30 BDCC CC(C)NC[C@@H](O)COc1ccc(N)cc1 5138353 MBHQWSSJIBMVIA-LLVKDONJSA-N 224.304 1.007 10 30 BDCC [N-]=[N+]=NCC1(CN=[N+]=[N-])CS(=O)(=O)C1 205279256 LEUPKHWZJPIGRA-UHFFFAOYSA-N 216.226 1.022 10 30 BDCC CCN(CC)c1ccc(CN2CCNCC2)cc1 19726887 VHOBJZNOFDFYFB-UHFFFAOYSA-N 247.386 1.938 10 30 BDCC CC(C)C[C@H](NCc1ccccc1O)C(=O)O 81016 CKOZCUWWRVLXLB-NSHDSACASA-N 237.299 1.981 10 30 BDCC Cc1ccc(C)n1-c1cc(C2COC2)[nH]n1 205850791 VPDKEIIOHVEJPJ-UHFFFAOYSA-N 217.272 1.931 10 30 BDCC CN1CCC[C@H](c2ccc(O)c(O)c2)C1 33829001 UWXIEGJSOHTCPF-JTQLQIEISA-N 207.273 1.907 10 30 BDCC CCOC(=O)C12CC(CN=[N+]=[N-])(C1)O[C@@H]2C 1535647279 JGYDVDSUWDYBRD-CUUXFQNZSA-N 225.248 1.798 10 30 BDCC CC(C)C[C@@H](NCc1ccccc1O)C(=O)O 81018 CKOZCUWWRVLXLB-LLVKDONJSA-N 237.299 1.981 10 30 BDCC CN(C)[S@@](C)(=O)=Nc1ccc(N)cc1 642882230 FRCOKWWUUHXMTO-AWEZNQCLSA-N 213.306 1.475 10 30 BDCC CCN[C@H](C)C(=O)c1ccc(O)c(O)c1 33610782 MMTPCMCJFNWHLO-SSDOTTSWSA-N 209.245 1.279 10 30 BDCC N=Cc1c(O)c(O)cc2cccc(O)c12 39096390 OEKQUPZCJVJXHB-UHFFFAOYSA-N 203.197 1.954 10 30 BDCC C[C@@H]1c2c(ccc(O)c2O)[C@H](O)CN1C 32232970 FFPOPDFIKAHFHN-HZGVNTEJSA-N 209.245 1.138 10 30 BDCC O=C1Cc2c(Br)cccc2C1=O 232481439 WPGVSNPCYJQZBC-UHFFFAOYSA-N 225.041 1.757 10 30 BDCC CN(C)[C@@H]1CCc2cc(O)c(O)cc2C1 5965151 JWLJBTDXCBIGBW-SNVBAGLBSA-N 207.273 1.517 10 30 BDCC Cc1cccc(/N=N/S(=O)(=O)O)c1 34361553 IXDVMYIXEDDYHM-CMDGGOBGSA-N 200.219 1.882 10 30 BDCC COc1ccc2c(c1)[C@]1(C)CCN[C@H]1N2C 32252702 JLWSGVHTOXXQAU-STQMWFEESA-N 218.300 1.722 10 30 BDCC C[C@H](OC(C)(C)C)[C@@H](N=[N+]=[N-])C(=O)O 103619721 HXMZKUWMMRZQKF-NTSWFWBYSA-N 201.226 1.954 10 30 BDCC O=C1c2ccccc2C(=O)c2cc3n[nH]nc3cc21 38634452 LSBFHEKUKJOTOI-UHFFFAOYSA-N 249.229 1.733 10 30 BDCC CSC1=NN[C@@H](c2ccc(N(C)C)cc2)N1 144202 IZXCISMKQWZOAM-JTQLQIEISA-N 236.344 1.578 10 30 BDCC O=C(O)CCCCc1ccc(O)c(O)c1 82164067 KTDWBJGUMIZRHU-UHFFFAOYSA-N 210.229 1.895 10 30 BDCC endogenous,in-man