smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cnc(Cl)cc1[B-](O)(O)O 199129078 HLWGFGSIKFYAAH-UHFFFAOYSA-N 204.398 -1.134 50 30 BAGC C[C@H](C(=O)NN)n1nnc(N2CCOCC2)n1 1044875 KXMINABPHYYZAK-ZCFIWIBFSA-N 241.255 -1.939 50 30 BAGC O=C(O)[C@]12OOO[C@@]1([C@@H](O)[C@H](O)CO)O2 223491971 HCWCLCABQOZONY-KLXOHXFTSA-N 224.121 -2.899 50 30 BAGC CS(=O)(=O)Cc1ccc(B(O)O)cc1 195773588 TWTRWXGWOFPBJK-UHFFFAOYSA-N 214.051 -1.089 50 30 BAGC Cc1cc(=O)n2ncnc2n1CC(=O)NN 1036514 IMKRRIOGCBIKIE-UHFFFAOYSA-N 222.208 -1.811 50 30 BAGC CCc1nn(CC(=O)NN)c(=O)n1N 1106863 PYBYPCSRVQLNOK-UHFFFAOYSA-N 200.202 -2.689 50 30 BAGC NC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 149330792 NOUQGOYNEGWDCZ-KDWVYORGSA-N 237.212 -3.924 50 30 BAGC BrC[C@]12BBBBBBBBB[C@@H]1B2 237994137 REYBIJHSRQJWOL-HRFVKAFMSA-N 237.161 -5.044 50 30 BAGC O=C(c1cccc(B(O)O)c1)N1CCNCC1 382646688 ZFXQQOXYPSOMCT-UHFFFAOYSA-N 234.064 -1.588 50 30 BAGC BrC[C@@]12BBBBBBBBB[C@H]1B2 237989204 REYBIJHSRQJWOL-PWNYCUMCSA-N 237.161 -5.044 50 30 BAGC O=[N+]([O-])c1cc(B(O)O)ccc1B(O)O 195774473 GGASDGRERPDUQP-UHFFFAOYSA-N 210.747 -3.046 50 30 BAGC NS(=O)(=O)c1cc2n(c1)CC(=O)OC2=O 675049994 FGZHPWAEXFGPPS-UHFFFAOYSA-N 230.201 -1.168 50 30 BAGC Oc1ccc([Si](O)(O)O)c(O)c1O 263589726 QHJIUVRCMMPNCK-UHFFFAOYSA-N 204.210 -2.074 50 30 BAGC CS(=O)(=O)N1CCO[C@@H](C(=O)NN)C1 98113843 MAJJLAGICSPVOM-RXMQYKEDSA-N 223.254 -2.363 50 30 BAGC in-vitro NC(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO 255990458 NOUQGOYNEGWDCZ-BMRRRBEDSA-N 237.212 -3.924 50 30 BAGC CN1CCN(c2cc(B(O)O)ccn2)CC1 199436025 OHIQMSCWKOHFJR-UHFFFAOYSA-N 221.069 -1.487 50 30 BAGC NC(=O)N/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO 255990460 NOUQGOYNEGWDCZ-ZQOCQKSKSA-N 237.212 -3.924 50 30 BAGC NNC(=O)C[C@H](C(=O)NN)N1CCOCC1 71373307 XOJPLEOQUZBSHF-ZCFIWIBFSA-N 231.256 -2.943 50 30 BAGC NC(=O)N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO 255990459 NOUQGOYNEGWDCZ-SSGLATAQSA-N 237.212 -3.924 50 30 BAGC COC(=O)C1=C[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1Cl 96329090 AEDMWQPFIPNFCS-UCROKIRRSA-N 222.624 -1.211 50 30 BAGC C[C@H]1CN(c2ncc(B(O)O)cn2)C[C@H](C)O1 204246233 LQWCZMTUSIKNQK-YUMQZZPRSA-N 237.068 -1.230 50 30 BAGC C[Si](OCCN)(OCCN)OCCN 195752284 MTFXHUJCCIXNJC-UHFFFAOYSA-N 223.349 -1.519 50 30 BAGC NNC(=O)C[C@@H](C(=O)NN)N1CCOCC1 71373305 XOJPLEOQUZBSHF-LURJTMIESA-N 231.256 -2.943 50 30 BAGC NNC(=O)C[C@@H](NC(N)=O)C(=O)NN 2008081 ULXNFLKZMNLJAD-UWTATZPHSA-N 204.190 -3.607 50 30 BAGC CS(=O)(=O)N1CCO[C@H](C(=O)NN)C1 98113842 MAJJLAGICSPVOM-YFKPBYRVSA-N 223.254 -2.363 50 30 BAGC in-vitro COCCNCc1cncc(B(O)O)c1 206449432 PXFGJYRRMODLNL-UHFFFAOYSA-N 210.042 -1.503 50 30 BAGC NNC(=O)Cn1nnc(N2CCOCC2)n1 1044463 GQPHCUCKECMLAF-UHFFFAOYSA-N 227.228 -2.500 50 30 BAGC NNC(=O)c1cc(Cl)cc(C(=O)NN)n1 1673570 BNEZLSRZGGPXAG-UHFFFAOYSA-N 229.627 -1.058 50 30 BAGC in-vitro NNC(=O)[C@H]1C(c2ccccc2)[C@@H]1C(=O)NN 87557 VOUQHYYGUTYYKN-IUCAKERBSA-N 234.259 -1.004 50 30 BAGC CS(=O)(=O)Nc1ccc(B(O)O)c(F)c1 404881330 AFQHPMFXNFVPIB-UHFFFAOYSA-N 233.029 -1.123 50 30 BAGC BrC[C@@]12BBBBBBBBB[C@@H]1B2 237989178 REYBIJHSRQJWOL-STHAYSLISA-N 237.161 -5.044 50 30 BAGC CO[C@H]1O[C@H](CCl)[C@@H](O)[C@H](O)[C@H]1O 38235882 TZECRHYTLKLTSH-ZFYZTMLRSA-N 212.629 -1.321 50 30 BAGC NNC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 4336382 DSSOAANULUSBGQ-KLVWXMOXSA-N 210.186 -4.588 50 30 BAGC NNC(=O)[C@@H]1C(c2ccccc2)[C@H]1C(=O)NN 87553 VOUQHYYGUTYYKN-RKDXNWHRSA-N 234.259 -1.004 50 30 BAGC CCOC(=O)Cc1ccc(B(O)O)cn1 238258755 CNCAYKPMZYQCHJ-UHFFFAOYSA-N 209.010 -1.133 50 30 BAGC OB(O)c1ccc(CN2CC[C@@H](O)C2)cc1 221608948 NOIQKVXEEXVUHV-LLVKDONJSA-N 221.065 -1.067 50 30 BAGC N=C(N)NCCC[C@@H]1NC(=O)OC1=O 100066629 JDPWDIITDFLPBX-BYPYZUCNSA-N 200.198 -1.115 50 30 BAGC C[C@H]1CN(c2ncc(B(O)O)cn2)C[C@@H](C)O1 204246199 LQWCZMTUSIKNQK-OCAPTIKFSA-N 237.068 -1.230 50 30 BAGC C[C@@H]1CN(c2ncc(B(O)O)cn2)C[C@@H](C)O1 204246216 LQWCZMTUSIKNQK-HTQZYQBOSA-N 237.068 -1.230 50 30 BAGC COc1cc(CO)cc(OC)c1B(O)O 200517809 XHWYOFFQNUKCDB-UHFFFAOYSA-N 212.010 -1.124 50 30 BAGC NNC(=O)Cn1nnc(N2CCCC2)n1 1044475 UHFIYZJSJICMQS-UHFFFAOYSA-N 211.229 -1.737 50 30 BAGC NNC(=O)[C@H]1CC[C@H](C(=O)NN)CC1 267327449 LPLAXQKUDSKKAU-IZLXSQMJSA-N 200.242 -1.227 50 30 BAGC CS(=O)(=O)Nc1cncc(B(O)O)c1 306980565 PTQNEKGLMNSUCW-UHFFFAOYSA-N 216.027 -1.867 50 30 BAGC C[C@@H](C(=O)NN)n1nnc(N2CCOCC2)n1 1044874 KXMINABPHYYZAK-LURJTMIESA-N 241.255 -1.939 50 30 BAGC Cc1cc(CO)c(C#N)c(=O)n1CC(=O)NN 6201280 ZXTBGTPUEOWHII-UHFFFAOYSA-N 236.231 -1.489 50 30 BAGC N=C(N)NCCC[C@H]1NC(=O)OC1=O 100066620 JDPWDIITDFLPBX-SCSAIBSYSA-N 200.198 -1.115 50 30 BAGC COc1cc(B(O)O)c2[nH]c(B(O)O)cc2c1 199622311 QIGLBLFBTNRRMP-UHFFFAOYSA-N 234.813 -2.464 50 30 BAGC NNC(=O)CSSCC(=O)NN 1745356 NJNJIZMEMBXNJM-UHFFFAOYSA-N 210.284 -1.652 50 30 BAGC COC(=O)C1=C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1Cl 13386614 AEDMWQPFIPNFCS-MVIOUDGNSA-N 222.624 -1.211 50 30 BAGC BrC[C@]12BBBBBBBBB[C@H]1B2 237994167 REYBIJHSRQJWOL-GBXIJSLDSA-N 237.161 -5.044 50 30 BAGC NNC(=O)C[C@H](NC(N)=O)C(=O)NN 2008080 ULXNFLKZMNLJAD-REOHCLBHSA-N 204.190 -3.607 50 30 BAGC CN1C(=O)COc2c(B(O)O)cccc21 584646949 HLXGJGOWRZDQRG-UHFFFAOYSA-N 206.994 -1.278 50 30 BAGC CC(=O)C(=O)OC(=O)CN(C)C(=N)N 100045894 TURFMRXZRHGOOK-UHFFFAOYSA-N 201.182 -1.530 50 30 BAGC N=C(N)NN=C1C=CC(=NNC(N)=O)C=C1 5282707 SDCAQHPGDHJYER-UHFFFAOYSA-N 221.224 -1.024 50 30 BAGC in-vitro NNC(=O)[C@H]1[C@H](c2ccccc2)[C@H]1C(=O)NN 100664194 VOUQHYYGUTYYKN-PSVAKVPMSA-N 234.259 -1.004 50 30 BAGC