PC-Compounds ::= { { id { id cid 3830 }, atoms { aid { 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 }, element { o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 12, 12, 13, 14, 14, 15, 16 }, aid2 { 10, 16, 7, 9, 19, 8, 13, 20, 9, 15, 11, 13, 11, 15, 10, 17, 18, 9, 11, 12, 14, 21, 22, 16, 23, 24, 25 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 2, 10, 0 }, { 3675, 10, -3 }, { 54873, 10, -4 }, { 2809, 10, -3 }, { 54873, 10, -4 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 3618, 10, -3 }, { 60709, 10, -4 }, { 3309, 10, -3 }, { 2809, 10, -3 }, { 2309, 10, -3 }, { 21984, 10, -4 }, { 2597, 10, -3 }, { 4212, 10, -3 }, { 56799, 10, -4 }, { 42077, 10, -4 }, { 66909, 10, -4 }, { 36734, 10, -4 }, { 22721, 10, -4 }, { 19446, 10, -4 } }, y { { 20684, 10, -4 }, { -194, 10, -4 }, { -12147, 10, -4 }, { -15194, 10, -4 }, { -28242, 10, -4 }, { -30194, 10, -4 }, { 4806, 10, -4 }, { -15194, 10, -4 }, { -10194, 10, -4 }, { 14806, 10, -4 }, { -25194, 10, -4 }, { 20684, 10, -4 }, { -20194, 10, -4 }, { 30194, 10, -4 }, { -25194, 10, -4 }, { 30194, 10, -4 }, { 5882, 10, -4 }, { -102, 10, -3 }, { 2906, 10, -4 }, { -6254, 10, -4 }, { 18768, 10, -4 }, { -20194, 10, -4 }, { 3521, 10, -3 }, { -28294, 10, -4 }, { 3521, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 10, 12, 14 }, aid2 { 10, 16, 8, 13, 9, 15, 11, 13, 11, 15, 9, 11, 12, 14, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 239, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C073A0000000000000000000000000000001624000002C00 0000000000005801FE00001E0010000000080CE1970635F4BEC99440A801AE73E40082882DB530 A009D9A1AE5CD88E6E32C4FD7B971D28ECC013D8A9A69811020000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-furylmethyl)-7H-purin-6-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-furanylmethyl)-7H-purin-6-amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(furan-2-ylmethyl)-7H-purin-6-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(furan-2-ylmethyl)-7H-purin-6-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(furan-2-ylmethyl)-7H-purin-6-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "kinetin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6 -14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QANMHLXAZMSUEX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "215.08070993" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C10H9N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "215.21" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=COC(=C1)CNC2=NC=NC3=C2NC=N3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=COC(=C1)CNC2=NC=NC3=C2NC=N3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 796, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "215.08070993" } }, count { heavy-atom 16, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }