PC-Compounds ::= { { id { id cid 68452263 }, 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, 33, 34, 35, 36, 37 }, element { o, o, n, n, n, n, c, c, c, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22 }, aid2 { 20, 37, 23, 12, 13, 28, 8, 13, 13, 19, 23, 35, 36, 8, 9, 10, 16, 14, 24, 15, 25, 14, 15, 23, 17, 18, 26, 27, 19, 29, 20, 30, 21, 31, 32, 22, 22, 33, 34 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 129292, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 77331, 10, -4 }, { 120632, 10, -4 }, { 111972, 10, -4 }, { 120632, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 94651, 10, -4 }, { 63301, 10, -4 }, { 111972, 10, -4 }, { 97942, 10, -4 }, { 77331, 10, -4 }, { 111972, 10, -4 }, { 126002, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 134662, 10, -4 } }, y { { 25, 10, -2 }, { -225, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 137, 10, -2 }, { -106, 10, -2 }, { 56, 10, -2 }, { -187, 10, -2 }, { -37, 10, -2 }, { 206, 10, -2 }, { -37, 10, -2 }, { 206, 10, -2 }, { 287, 10, -2 }, { 287, 10, -2 }, { 206, 10, -2 }, { -106, 10, -2 }, { -13, 10, -2 }, { 56, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 8, 9, 10, 11, 11, 12, 12, 16, 17, 18, 20, 21 }, aid2 { 8, 13, 13, 19, 9, 10, 16, 14, 15, 14, 15, 17, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 398, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 4 }, { 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 '00000371C07BB0000000000000000000000000000000000000003C60 8000000000000001D000001E00100800000C0CC19E043DD696C81200A803357774008280293522 A009D8213E6CD8882EB2C2DDD38475086ED01B48D9A798D8C38E40000002000000008000000400 000000000000000000'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 "4-[2-(3-hydroxyanilino)pyrimidin-4-yl]benzamide" }, { 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 "4-[2-(3-hydroxyanilino)-4-pyrimidinyl]benzamide" }, { 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 "4-[2-(3-hydroxyanilino)pyrimidin-4-yl]benzamide" }, { 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 "4-[2-(3-hydroxyanilino)pyrimidin-4-yl]benzamide" }, { 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 "4-[2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl]benzamide" }, { 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 "4-[2-(3-hydroxyanilino)pyrimidin-4-yl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H14N4O2/c18-16(23)12-6-4-11(5-7-12)15-8-9-19-1 7(21-15)20-13-2-1-3-14(22)10-13/h1-10,22H,(H2,18,23)(H,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SQYBEUFJZOJUML-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.11167570" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H14N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.32" }, { 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(=CC(=C1)O)NC2=NC=CC(=N2)C3=CC=C(C=C3)C(=O)N" }, { 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(=CC(=C1)O)NC2=NC=CC(=N2)C3=CC=C(C=C3)C(=O)N" }, { 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 { 101, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.11167570" } }, count { heavy-atom 23, 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 } } }