57462255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 5 1 1 1 1 1 1 19 2 1 1 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 13 14 15 16 17 18 9 13 19 10 14 19 11 13 12 14 9 17 10 18 15 17 16 18 11 12 15 16 20 21 22 23 24 25 1 1 1 1 1 1 1 2 1 2 2 1 2 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 4.6783 5.9674 4.6783 7.5675 2.866 5.969 2 7.5537 3.732 6.3726 3.732 7.3667 5.2619 6.7044 2.866 7.9573 2 6.5596 4.9889 5.8819 6.6375 2.866 8.5737 1.4631 6.3094 -0.9909 0.1659 -2.6003 -0.0079 -0.7956 1.9886 -2.2956 2.6876 -1.2956 1.0737 -2.2956 0.9657 -1.7956 -0.5012 -2.7956 1.7727 -1.2956 2.7956 -0.0403 -1.7956 -1.1176 -3.4156 1.7057 -0.9856 3.3629 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 9 13 10 14 11 13 12 14 9 17 10 18 15 17 16 18 11 12 15 16 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 301 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 000003718273C000000000000000000000000000000162C000002C580000000000005801FE00101C00000000000808C117042DF0BE081000A0011667640080802D1112A00150203874108048804048401404080800024000200000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H6BN8/c1-7-9(14-3-12-1)18(5-16-7)11-19-6-17-8-2-13-4-15-10(8)19/h1-6H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XEHUZVZQHVDXPY-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.0808474 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H6BN8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.02 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B](N1C=NC2=CN=CN=C21)N3C=NC4=CN=CN=C43 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B](N1C=NC2=CN=CN=C21)N3C=NC4=CN=CN=C43 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.0808474 19 0 0 0 0 0 0 0 1 -1