PC-Compounds ::= { { id { id cid 69719258 }, 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, 26, 27, 28, 29, 30, 31, 32 }, element { cl, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 15, 16, 16, 17, 17, 18, 18, 20 }, aid2 { 32, 19, 9, 14, 24, 5, 8, 25, 15, 14, 20, 19, 30, 31, 10, 11, 11, 12, 13, 15, 21, 13, 22, 23, 16, 26, 17, 19, 18, 27, 20, 28, 29 }, order { single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, 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, 26, 27, 28, 29, 30, 31, 32 }, conformers { { x { { 31315, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 66793, 10, -4 }, { 72629, 10, -4 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 66793, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 34641, 10, -4 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 68719, 10, -4 }, { 68719, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 0, 10, 0 }, { 41315, 10, -4 } }, y { { 0, 10, 0 }, { 31172, 10, -4 }, { 46172, 10, -4 }, { 48124, 10, -4 }, { 56172, 10, -4 }, { 61172, 10, -4 }, { 31172, 10, -4 }, { 51172, 10, -4 }, { 51172, 10, -4 }, { 61172, 10, -4 }, { 46172, 10, -4 }, { 61172, 10, -4 }, { 66172, 10, -4 }, { 51172, 10, -4 }, { 64219, 10, -4 }, { 46172, 10, -4 }, { 51172, 10, -4 }, { 61172, 10, -4 }, { 36172, 10, -4 }, { 66172, 10, -4 }, { 39972, 10, -4 }, { 64272, 10, -4 }, { 72372, 10, -4 }, { 39972, 10, -4 }, { 42231, 10, -4 }, { 70112, 10, -4 }, { 48072, 10, -4 }, { 64272, 10, -4 }, { 72372, 10, -4 }, { 24972, 10, -4 }, { 34272, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 6, 8, 8, 9, 9, 10, 10, 12, 14, 16, 17, 18 }, aid2 { 5, 8, 15, 14, 20, 10, 11, 11, 12, 13, 15, 13, 16, 17, 18, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 337, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371C073A0000400000000000000000000000001600000003C40 0000000000005801FC00001E00180000000C08C19E043DF0F2EB1000AA03377774009284293582 2019F9213864D88820FAC0DDD184A588689802C8C9E71881000E08000000040200001000000008 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(1H-indazol-6-ylamino)pyridine-3-carboxamide;hydrochlori de" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(1H-indazol-6-ylamino)-3-pyridinecarboxamide;hydrochlori de" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(1H-indazol-6-ylamino)pyridine-3-carboxamide;hydr ochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(1H-indazol-6-ylamino)pyridine-3-carboxamide;hydrochlori de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(1H-indazol-6-ylamino)pyridine-3-carboxamide;hydrochlori de" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(1H-indazol-6-ylamino)nicotinamide;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H11N5O.ClH/c14-12(19)10-2-1-5-15-13(10)17-9-4- 3-8-7-16-18-11(8)6-9;/h1-7H,(H2,14,19)(H,15,17)(H,16,18);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FLAODICFTKFBII-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.0730377" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H12ClN5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.72" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(N=C1)NC2=CC3=C(C=C2)C=NN3)C(=O)N.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=C(N=C1)NC2=CC3=C(C=C2)C=NN3)C(=O)N.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 967, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "289.0730377" } }, count { heavy-atom 20, 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 2, tautomers -1 } } }