PC-Compounds ::= { { id { id cid 69689726 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, element { o, o, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 31, 32, 33, 33, 34, 34, 35, 37, 37, 37, 38, 38, 38 }, aid2 { 35, 37, 36, 38, 11, 12, 15, 13, 19, 20, 20, 29, 20, 30, 30, 68, 69, 9, 10, 13, 14, 11, 39, 40, 12, 41, 42, 43, 44, 45, 46, 47, 48, 16, 17, 18, 49, 50, 21, 51, 22, 52, 24, 25, 53, 54, 55, 23, 56, 23, 57, 58, 26, 27, 28, 59, 31, 60, 61, 62, 63, 31, 64, 32, 33, 32, 65, 34, 35, 66, 36, 67, 36, 70, 71, 72, 73, 74, 75 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75 }, conformers { { x { { 2, 10, 0 }, { 2, 10, 0 }, { 99942, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 89942, 10, -4 }, { 84942, 10, -4 }, { 99942, 10, -4 }, { 89942, 10, -4 }, { 104942, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 104942, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 114942, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 119942, 10, -4 }, { 119942, 10, -4 }, { 129942, 10, -4 }, { 114942, 10, -4 }, { 129942, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 134942, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 80193, 10, -4 }, { 80193, 10, -4 }, { 98866, 10, -4 }, { 105768, 10, -4 }, { 91019, 10, -4 }, { 84116, 10, -4 }, { 109692, 10, -4 }, { 109692, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 106019, 10, -4 }, { 99116, 10, -4 }, { 103972, 10, -4 }, { 75913, 10, -4 }, { 78822, 10, -4 }, { 72622, 10, -4 }, { 66422, 10, -4 }, { 103972, 10, -4 }, { 75913, 10, -4 }, { 89942, 10, -4 }, { 116842, 10, -4 }, { 133042, 10, -4 }, { 109573, 10, -4 }, { 111842, 10, -4 }, { 120312, 10, -4 }, { 133042, 10, -4 }, { 141142, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 60671, 10, -4 }, { 49932, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { -529, 10, -4 }, { -21012, 10, -4 }, { 1655, 10, -3 }, { -771, 10, -4 }, { -771, 10, -4 }, { -1577, 10, -3 }, { -3077, 10, -3 }, { -771, 10, -4 }, { 789, 10, -3 }, { -771, 10, -4 }, { 1655, 10, -3 }, { 789, 10, -3 }, { -5771, 10, -4 }, { -1077, 10, -3 }, { 2521, 10, -3 }, { -1577, 10, -3 }, { -1577, 10, -3 }, { 2521, 10, -3 }, { 9229, 10, -4 }, { -5771, 10, -4 }, { -2577, 10, -3 }, { -2577, 10, -3 }, { -3077, 10, -3 }, { 1655, 10, -3 }, { 3387, 10, -3 }, { 1655, 10, -3 }, { 789, 10, -3 }, { 3387, 10, -3 }, { -5771, 10, -4 }, { -2077, 10, -3 }, { 2521, 10, -3 }, { -1577, 10, -3 }, { -424, 10, -4 }, { -21117, 10, -4 }, { -5562, 10, -4 }, { -15979, 10, -4 }, { 9471, 10, -4 }, { -31012, 10, -4 }, { 11875, 10, -4 }, { 3904, 10, -4 }, { -6876, 10, -4 }, { -2891, 10, -4 }, { 22656, 10, -4 }, { 1867, 10, -3 }, { 3904, 10, -4 }, { 11875, 10, -4 }, { -1052, 10, -3 }, { -1052, 10, -3 }, { 31316, 10, -4 }, { 27331, 10, -4 }, { -1267, 10, -3 }, { -1267, 10, -3 }, { 9229, 10, -4 }, { 1543, 10, -3 }, { 9229, 10, -4 }, { -2887, 10, -3 }, { -2887, 10, -3 }, { -3697, 10, -3 }, { 3924, 10, -3 }, { 11181, 10, -4 }, { 1099, 10, -3 }, { 252, 10, -3 }, { 479, 10, -3 }, { 3924, 10, -3 }, { 2521, 10, -3 }, { 5776, 10, -4 }, { -27317, 10, -4 }, { -3387, 10, -3 }, { -3387, 10, -3 }, { 9447, 10, -4 }, { 15671, 10, -4 }, { 9495, 10, -4 }, { -31036, 10, -4 }, { -37212, 10, -4 }, { -30988, 10, -4 } }, 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 { 5, 5, 6, 6, 14, 14, 16, 17, 18, 18, 21, 22, 24, 25, 26, 28, 29, 29, 30, 32, 33, 34, 35 }, aid2 { 20, 29, 20, 30, 16, 17, 21, 22, 24, 25, 23, 23, 26, 28, 31, 31, 32, 33, 32, 34, 35, 36, 36 } } } } } }, 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 { 725, 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 7 }, { 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 1 }, { 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 8 }, { 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 '00000371F07BB0000000000000000000000000000000000000003C78 C1020000000000B1F400001E00100000000E0CC19E0633F6F7481400A003266264008288292122 A00998203EEC988D2EA2C4F9DB84342A6EC01BCAE827B0D0D30FA0400102001240004080020400 248000000000000000'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 "6,7-dimethoxy-N2-methyl-N2-[[1-(o-tolylmethyl)-4-phenyl-4- piperidyl]methyl]quinazoline-2,4-diamine" }, { 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 "6,7-dimethoxy-N2-methyl-N2-[[1-[(2-methylphenyl)methyl]-4- phenyl-4-piperidinyl]methyl]quinazoline-2,4-diamine" }, { 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 "6,7-dimethoxy-2-N-methyl-2-N-[[1-[(2-methylp henyl)methyl]-4-phenylpiperidin-4-yl]methyl]quinazoline-2,4-diamine" }, { 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 "6,7-dimethoxy-2-N-methyl-2-N-[[1-[(2-methylphenyl)methyl]- 4-phenylpiperidin-4-yl]methyl]quinazoline-2,4-diamine" }, { 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 "6,7-dimethoxy-N2-methyl-N2-[[1-[(2-methylphenyl)methyl]-4- phenyl-piperidin-4-yl]methyl]quinazoline-2,4-diamine" }, { 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 "(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-[[1-(2-meth ylbenzyl)-4-phenyl-4-piperidyl]methyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C31H37N5O2/c1-22-10-8-9-11-23(22)20-36-16-14-31(1 5-17-36,24-12-6-5-7-13-24)21-35(2)30-33-26-19-28(38-4)27(37-3)18-25(26)29(32)3 4-30/h5-13,18-19H,14-17,20-21H2,1-4H3,(H2,32,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ITSJQFHSANQKTQ-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 { 57, 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 "511.29472544" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C31H37N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "511.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=CC=C1CN2CCC(CC2)(CN(C)C3=NC4=CC(=C(C=C4C(=N3)N)OC)O C)C5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=CC=C1CN2CCC(CC2)(CN(C)C3=NC4=CC(=C(C=C4C(=N3)N)OC)O C)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 "2021.10.14" }, value fval { 767, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "511.29472544" } }, count { heavy-atom 38, 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 } } }