PC-Compounds ::= { { id { id cid 6401129 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { n, n, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 7, 8, 10, 3, 10, 13, 5, 6, 9, 26, 7, 27, 28, 8, 29, 30, 31, 32, 33, 34, 35, 36, 37, 11, 12, 14, 13, 15, 16, 17, 38, 18, 39, 19, 20, 18, 40, 41, 21, 42, 23, 43, 22, 24, 23, 25, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 2934, 10, -3 }, { 4666, 10, -3 }, { 5203, 10, -3 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 3588, 10, -3 }, { 31894, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 31894, 10, -4 }, { 3588, 10, -3 }, { 5286, 10, -3 }, { 4666, 10, -3 }, { 4046, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 32631, 10, -4 }, { 6069, 10, -3 }, { 6069, 10, -3 }, { 2624, 10, -3 }, { 2397, 10, -3 }, { 3244, 10, -3 }, { 4046, 10, -3 }, { 4666, 10, -3 }, { 5286, 10, -3 } }, y { { 2, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 5, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { 10347, 10, -4 }, { -10347, 10, -4 }, { -2, 10, 0 }, { 5208, 10, -4 }, { -5208, 10, -4 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { -4, 10, 0 }, { -5, 10, 0 }, { 431, 10, -2 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 5, 10, 0 }, { 562, 10, -2 }, { 5, 10, 0 }, { 16546, 10, -4 }, { -16546, 10, -4 }, { 8329, 10, -4 }, { -8329, 10, -4 }, { -219, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 }, { -5, 10, 0 }, { -562, 10, -2 }, { -5, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 10, 11, 11, 12, 12, 14, 15, 16, 16, 17, 19, 20, 21, 22 }, aid2 { 3, 10, 13, 11, 12, 14, 13, 15, 17, 18, 19, 20, 18, 21, 23, 22, 23 } } } } } }, 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 { 431, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 2 }, { 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 '00000371E07B00000000000000000000000000000000000000003C78 81000000000000B1F400001C00080000000D08C11E0433B0D3000000A203266260009204022100 001D98202844988820A2C0999184A008608802C8C8071080C00EC0000200001000008000040000 200000000000000000'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 "1-(3,4-dimethylphenyl)-4-(4-methyl-1-piperidyl)phthalazine" }, { 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 "1-(3,4-dimethylphenyl)-4-(4-methyl-1-piperidinyl)phthalazi ne" }, { 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 "1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazi ne" }, { 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 "1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazi ne" }, { 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 "1-(3,4-dimethylphenyl)-4-(4-methylpiperidin-1-yl)phthalazi ne" }, { 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 "1-(3,4-dimethylphenyl)-4-(4-methylpiperidino)phthalazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H25N3/c1-15-10-12-25(13-11-15)22-20-7-5-4-6-19 (20)21(23-24-22)18-9-8-16(2)17(3)14-18/h4-9,14-15H,10-13H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UNXWHEKNJQKQJW-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 { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "331.204847810" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H25N3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "331.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCN(CC1)C2=NN=C(C3=CC=CC=C32)C4=CC(=C(C=C4)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCN(CC1)C2=NN=C(C3=CC=CC=C32)C4=CC(=C(C=C4)C)C" }, { 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 { 29, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "331.204847810" } }, count { heavy-atom 25, 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 } } }