PC-Compounds ::= { { id { id cid 68724465 }, 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 }, element { cl, o, 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 52, 22, 27, 10, 11, 12, 12, 13, 12, 15, 13, 16, 38, 8, 9, 28, 29, 10, 30, 31, 11, 32, 33, 34, 35, 36, 37, 14, 15, 17, 18, 19, 39, 40, 20, 41, 21, 42, 22, 23, 21, 43, 44, 24, 25, 45, 26, 46, 26, 47, 48, 49, 50, 51 }, order { single, single, single, 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, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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, 51, 52 }, conformers { { x { { 92908, 10, -4 }, { 23358, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 66659, 10, -4 }, { 66659, 10, -4 }, { 57998, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 40678, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 14697, 10, -4 }, { 72764, 10, -4 }, { 68779, 10, -4 }, { 68779, 10, -4 }, { 72764, 10, -4 }, { 61984, 10, -4 }, { 54013, 10, -4 }, { 54013, 10, -4 }, { 61984, 10, -4 }, { 47218, 10, -4 }, { 43232, 10, -4 }, { 26648, 10, -4 }, { 46784, 10, -4 }, { 42798, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 54708, 10, -4 }, { 26648, 10, -4 }, { 54708, 10, -4 }, { 40678, 10, -4 }, { 11597, 10, -4 }, { 9328, 10, -4 }, { 17797, 10, -4 }, { 102908, 10, -4 } }, y { { 42957, 10, -4 }, { 262, 10, -2 }, { 712, 10, -2 }, { 562, 10, -2 }, { 712, 10, -2 }, { 412, 10, -2 }, { 812, 10, -2 }, { 712, 10, -2 }, { 862, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 662, 10, -2 }, { 512, 10, -2 }, { 562, 10, -2 }, { 662, 10, -2 }, { 362, 10, -2 }, { 50853, 10, -4 }, { 71547, 10, -4 }, { 262, 10, -2 }, { 55992, 10, -4 }, { 66408, 10, -4 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 80123, 10, -4 }, { 87026, 10, -4 }, { 65374, 10, -4 }, { 72277, 10, -4 }, { 9095, 10, -3 }, { 9095, 10, -3 }, { 6145, 10, -3 }, { 6145, 10, -3 }, { 87026, 10, -4 }, { 80123, 10, -4 }, { 381, 10, -2 }, { 35123, 10, -4 }, { 42026, 10, -4 }, { 44654, 10, -4 }, { 77746, 10, -4 }, { 52871, 10, -4 }, { 69529, 10, -4 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 26569, 10, -4 }, { 181, 10, -2 }, { 15831, 10, -4 }, { 42957, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 13, 14, 14, 15, 17, 18, 19, 19, 20, 22, 23, 24, 25 }, aid2 { 12, 13, 12, 15, 14, 15, 17, 18, 20, 21, 22, 23, 21, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 428, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BA0000400000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C0CC19E0633F6F7C81400A003266264008288292122 A00998A03E6C988C2EA2C4F9DB8434286EC013C8E82790C0200E00000000000A00000000000000 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2-methoxyphenyl)methyl]-2-(1-piperidyl)quinazolin-4-am ine;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2-methoxyphenyl)methyl]-2-(1-piperidinyl)-4-quinazolin amine;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2-methoxyphenyl)methyl]-2-piperidin-1-ylquinazo lin-4-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2-methoxyphenyl)methyl]-2-piperidin-1-ylquinazolin-4-a mine;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2-methoxyphenyl)methyl]-2-piperidin-1-yl-quinazolin-4- amine;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "o-anisyl-(2-piperidinoquinazolin-4-yl)amine;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H24N4O.ClH/c1-26-19-12-6-3-9-16(19)15-22-20-17 -10-4-5-11-18(17)23-21(24-20)25-13-7-2-8-14-25;/h3-6,9-12H,2,7-8,13-15H2,1H3,( H,22,23,24);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OODMHERHOUBWFY-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 "384.1716891" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H25ClN4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "384.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1CNC2=NC(=NC3=CC=CC=C32)N4CCCCC4.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1CNC2=NC(=NC3=CC=CC=C32)N4CCCCC4.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 503, 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 "384.1716891" } }, count { heavy-atom 27, 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 } } }