PC-Compounds ::= { { id { id cid 63353668 }, 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 }, element { n, n, n, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 7, 9, 9, 10, 10, 15, 27, 5, 6, 7, 19, 6, 20, 21, 22, 23, 8, 10, 24, 11, 12, 25, 26, 13, 14, 16, 28, 17, 29, 30, 31, 32, 18, 33, 18, 34, 35 }, order { single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, 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, 33, 34, 35 }, conformers { { x { { 4732, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 73301, 10, -4 }, { 81962, 10, -4 }, { 73301, 10, -4 }, { 3866, 10, -3 }, { 90622, 10, -4 }, { 81962, 10, -4 }, { 90622, 10, -4 }, { 28395, 10, -4 }, { 18923, 10, -4 }, { 14174, 10, -4 }, { 2025, 10, -3 }, { 2975, 10, -3 }, { 33291, 10, -4 }, { 60656, 10, -4 }, { 68626, 10, -4 }, { 5269, 10, -3 }, { 81962, 10, -4 }, { 67932, 10, -4 }, { 4176, 10, -3 }, { 33291, 10, -4 }, { 3556, 10, -3 }, { 95991, 10, -4 }, { 81962, 10, -4 }, { 95991, 10, -4 } }, y { { -1317, 10, -3 }, { 183, 10, -3 }, { 1683, 10, -3 }, { -1317, 10, -3 }, { -1317, 10, -3 }, { -2183, 10, -3 }, { -817, 10, -3 }, { 183, 10, -3 }, { -817, 10, -3 }, { 683, 10, -3 }, { -1317, 10, -3 }, { -817, 10, -3 }, { -1317, 10, -3 }, { 183, 10, -3 }, { 2183, 10, -3 }, { -817, 10, -3 }, { 683, 10, -3 }, { 183, 10, -3 }, { -7181, 10, -4 }, { -7064, 10, -4 }, { -1529, 10, -3 }, { -25815, 10, -4 }, { -25815, 10, -4 }, { 493, 10, -3 }, { -17919, 10, -4 }, { -17919, 10, -4 }, { 1993, 10, -3 }, { -1937, 10, -3 }, { 493, 10, -3 }, { 272, 10, -2 }, { 2493, 10, -3 }, { 16461, 10, -4 }, { -1127, 10, -3 }, { 1303, 10, -3 }, { 493, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 2, 2, 7, 8, 12, 12, 13, 14, 16, 17 }, aid2 { 7, 9, 9, 10, 8, 10, 13, 14, 16, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 259, 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 3 }, { 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 1 }, { 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 '00000371E07300000000000000000000000018000000000000003C40 0000000000000001C000001C00100000000D08811F0433B096C81000A003266264008280292102 A00998A0386498882822C0D9D1842408689002C8C8271080800E00000000000000000000000000 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 "2-benzyl-6-cyclopropyl-N-methyl-pyrimidin-4-amine" }, { 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 "6-cyclopropyl-N-methyl-2-(phenylmethyl)-4-pyrimidinamine" }, { 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-benzyl-6-cyclopropyl-N-methylpyrimidin-4-amine" }, { 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-benzyl-6-cyclopropyl-N-methylpyrimidin-4-amine" }, { 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 "6-cyclopropyl-N-methyl-2-(phenylmethyl)pyrimidin-4-amine" }, { 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-benzyl-6-cyclopropyl-pyrimidin-4-yl)-methyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H17N3/c1-16-14-10-13(12-7-8-12)17-15(18-14)9-1 1-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3,(H,16,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LFFBEZSOEIWIJF-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 { 31, 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 "239.142247555" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H17N3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "239.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC1=NC(=NC(=C1)C2CC2)CC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNC1=NC(=NC(=C1)C2CC2)CC3=CC=CC=C3" }, { 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 { 378, 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 "239.142247555" } }, count { heavy-atom 18, 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 } } }