PC-Compounds ::= { { id { id cid 67055901 }, 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, 51, 52, 53, 54, 55 }, element { n, n, 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 12, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 10, 40, 11, 13, 11, 14, 14, 20, 42, 23, 29, 7, 8, 11, 31, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 13, 14, 15, 16, 17, 18, 19, 41, 19, 43, 21, 22, 44, 23, 45, 46, 24, 47, 25, 48, 27, 26, 49, 26, 50, 51, 28, 52, 30, 53, 30, 54, 55 }, order { single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, 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, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 92039, 10, -4 }, { 57398, 10, -4 }, { 66058, 10, -4 }, { 62398, 10, -4 }, { 87398, 10, -4 }, { 74718, 10, -4 }, { 74718, 10, -4 }, { 83378, 10, -4 }, { 83378, 10, -4 }, { 92039, 10, -4 }, { 66058, 10, -4 }, { 48737, 10, -4 }, { 48737, 10, -4 }, { 57398, 10, -4 }, { 39798, 10, -4 }, { 39798, 10, -4 }, { 30737, 10, -4 }, { 34898, 10, -4 }, { 30737, 10, -4 }, { 72398, 10, -4 }, { 24899, 10, -4 }, { 39998, 10, -4 }, { 77398, 10, -4 }, { 2, 10, 0 }, { 35099, 10, -4 }, { 25099, 10, -4 }, { 72398, 10, -4 }, { 77398, 10, -4 }, { 92398, 10, -4 }, { 87398, 10, -4 }, { 74718, 10, -4 }, { 72598, 10, -4 }, { 68612, 10, -4 }, { 79393, 10, -4 }, { 87364, 10, -4 }, { 87364, 10, -4 }, { 79393, 10, -4 }, { 94159, 10, -4 }, { 98145, 10, -4 }, { 97408, 10, -4 }, { 3987, 10, -3 }, { 59298, 10, -4 }, { 2538, 10, -3 }, { 2538, 10, -3 }, { 78224, 10, -4 }, { 71321, 10, -4 }, { 21737, 10, -4 }, { 46198, 10, -4 }, { 138, 10, -2 }, { 38261, 10, -4 }, { 22062, 10, -4 }, { 66198, 10, -4 }, { 74298, 10, -4 }, { 98598, 10, -4 }, { 90498, 10, -4 } }, y { { 2982, 10, -3 }, { 1982, 10, -3 }, { 4821, 10, -4 }, { -8839, 10, -4 }, { -175, 10, -2 }, { 1982, 10, -3 }, { 2982, 10, -3 }, { 1482, 10, -3 }, { 3482, 10, -3 }, { 1982, 10, -3 }, { 1482, 10, -3 }, { 4821, 10, -4 }, { 1482, 10, -3 }, { -179, 10, -4 }, { -526, 10, -4 }, { 20167, 10, -4 }, { 4612, 10, -4 }, { -9244, 10, -4 }, { 15029, 10, -4 }, { -884, 10, -3 }, { -936, 10, -3 }, { -17846, 10, -4 }, { -175, 10, -2 }, { -18077, 10, -4 }, { -26563, 10, -4 }, { -26679, 10, -4 }, { -2616, 10, -3 }, { -3482, 10, -3 }, { -2616, 10, -3 }, { -3482, 10, -3 }, { 1362, 10, -3 }, { 35647, 10, -4 }, { 28744, 10, -4 }, { 10071, 10, -4 }, { 10071, 10, -4 }, { 3957, 10, -3 }, { 3957, 10, -3 }, { 13994, 10, -4 }, { 20897, 10, -4 }, { 3292, 10, -3 }, { 26367, 10, -4 }, { -14209, 10, -4 }, { 1492, 10, -4 }, { 18149, 10, -4 }, { -6719, 10, -4 }, { -2734, 10, -4 }, { -4026, 10, -4 }, { -17774, 10, -4 }, { -18149, 10, -4 }, { -31896, 10, -4 }, { -32083, 10, -4 }, { -2616, 10, -3 }, { -40189, 10, -4 }, { -2616, 10, -3 }, { -4019, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 5, 5, 12, 12, 12, 13, 15, 16, 17, 18, 18, 21, 22, 23, 24, 25, 27, 28, 29 }, aid2 { 11, 13, 11, 14, 23, 29, 13, 14, 15, 16, 17, 19, 19, 21, 22, 24, 25, 27, 26, 26, 28, 30, 30 } } } } } }, 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 { 516, 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 2 }, { 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 5 }, { 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 '00000371E07B80000000000000000000000000000000000000003C78 B1020000000000B1FC00001C00100000000D08C11F043DF0F6C81000A003366764008280293102 A009D8A03864988868E2C0D9D1942408689002C8C8271080C00E80000040001200000000008000 240000000000000000'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 "5-phenyl-2-(4-piperidyl)-N-(2-pyridylmethyl)quinazolin-4-a mine" }, { 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 "5-phenyl-2-(4-piperidinyl)-N-(2-pyridinylmethyl)-4-quinazo linamine" }, { 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 "5-phenyl-2-piperidin-4-yl-N-(pyridin-2-ylmethyl)qui nazolin-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 "5-phenyl-2-piperidin-4-yl-N-(pyridin-2-ylmethyl)quinazolin -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 "5-phenyl-2-piperidin-4-yl-N-(pyridin-2-ylmethyl)quinazolin -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 "[5-phenyl-2-(4-piperidyl)quinazolin-4-yl]-(2-pyridylmethyl )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/C25H25N5/c1-2-7-18(8-3-1)21-10-6-11-22-23(21)25(2 8-17-20-9-4-5-14-27-20)30-24(29-22)19-12-15-26-16-13-19/h1-11,14,19,26H,12-13, 15-17H2,(H,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SJCFBMNAOUCWAD-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 { 41, 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 "395.21099582" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H25N5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CNCCC1C2=NC3=CC=CC(=C3C(=N2)NCC4=CC=CC=N4)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CNCCC1C2=NC3=CC=CC(=C3C(=N2)NCC4=CC=CC=N4)C5=CC=CC=C5" }, { 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 { 627, 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 "395.21099582" } }, count { heavy-atom 30, 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 } } }