PC-Compounds ::= { { id { id cid 69951378 }, 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 }, element { o, o, 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, 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, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 29, 30, 30, 31, 31, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 17, 54, 21, 32, 34, 33, 35, 13, 14, 17, 15, 20, 22, 22, 27, 22, 28, 28, 61, 62, 11, 12, 15, 16, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 44, 45, 18, 19, 21, 46, 23, 47, 24, 48, 49, 50, 51, 26, 25, 52, 25, 53, 55, 56, 57, 58, 29, 30, 29, 31, 32, 59, 33, 60, 33, 63, 64, 65, 66, 67, 68 }, order { single, single, double, 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, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 1, top 5, bottom 21, below 46, parity any, type tetrahedral } }, 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 }, conformers { { x { { 99942, 10, -4 }, { 119942, 10, -4 }, { 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 }, { 72622, 10, -4 }, { 114942, 10, -4 }, { 63961, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 119942, 10, -4 }, { 46641, 10, -4 }, { 55301, 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 }, { 98742, 10, -4 }, { 103972, 10, -4 }, { 75913, 10, -4 }, { 78822, 10, -4 }, { 72622, 10, -4 }, { 66422, 10, -4 }, { 103972, 10, -4 }, { 75913, 10, -4 }, { 103042, 10, -4 }, { 89942, 10, -4 }, { 125312, 10, -4 }, { 123042, 10, -4 }, { 114573, 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 { { 31186, 10, -4 }, { 13865, 10, -4 }, { -3214, 10, -4 }, { -23697, 10, -4 }, { 13865, 10, -4 }, { -3455, 10, -4 }, { -3455, 10, -4 }, { -18455, 10, -4 }, { -33455, 10, -4 }, { -3455, 10, -4 }, { 5205, 10, -4 }, { -3455, 10, -4 }, { 13865, 10, -4 }, { 5205, 10, -4 }, { -8455, 10, -4 }, { -13455, 10, -4 }, { 22526, 10, -4 }, { -18455, 10, -4 }, { -18455, 10, -4 }, { 6545, 10, -4 }, { 22526, 10, -4 }, { -8455, 10, -4 }, { -28455, 10, -4 }, { -28455, 10, -4 }, { -33455, 10, -4 }, { 31186, 10, -4 }, { -8455, 10, -4 }, { -23455, 10, -4 }, { -18455, 10, -4 }, { -3109, 10, -4 }, { -23802, 10, -4 }, { -8247, 10, -4 }, { -18663, 10, -4 }, { 6786, 10, -4 }, { -33697, 10, -4 }, { 919, 10, -3 }, { 122, 10, -3 }, { -9561, 10, -4 }, { -5576, 10, -4 }, { 19971, 10, -4 }, { 15986, 10, -4 }, { 122, 10, -3 }, { 919, 10, -3 }, { -13205, 10, -4 }, { -13205, 10, -4 }, { 22526, 10, -4 }, { -15355, 10, -4 }, { -15355, 10, -4 }, { 6545, 10, -4 }, { 12745, 10, -4 }, { 6545, 10, -4 }, { -31555, 10, -4 }, { -31555, 10, -4 }, { 36555, 10, -4 }, { -39655, 10, -4 }, { 28086, 10, -4 }, { 36555, 10, -4 }, { 34286, 10, -4 }, { 3091, 10, -4 }, { -30001, 10, -4 }, { -36555, 10, -4 }, { -36555, 10, -4 }, { 6762, 10, -4 }, { 12986, 10, -4 }, { 681, 10, -3 }, { -3372, 10, -3 }, { -39897, 10, -4 }, { -33673, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 16, 16, 17, 18, 19, 23, 24, 27, 27, 28, 29, 30, 31, 32 }, aid2 { 22, 27, 22, 28, 18, 19, 1, 23, 24, 25, 25, 29, 30, 29, 31, 32, 33, 33 } } } } } }, 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 { 697, 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 9 }, { 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 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 "2021.05.07" }, value binary '00000371F07BB8000000000000000000000000000000000000003C78 81000000000000B1F400001E00100800000E0CE19E0633F6F7481600A803A67264028288292122 A0099820FEEC988D3EA2C4F9FB84742A6EC01BCAE827B0D0D30FA0400102000240004080020400 048000000000000000'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 "1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amin o]methyl]-4-phenyl-1-piperidyl]-1-hydroxy-propan-2-one" }, { 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 "1-[4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)-methylamino] methyl]-4-phenyl-1-piperidinyl]-1-hydroxy-2-propanone" }, { 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 "1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino] methyl]-4-phenylpiperidin-1-yl]-1-hydroxypropan-2-one" }, { 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 "1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino] methyl]-4-phenylpiperidin-1-yl]-1-hydroxypropan-2-one" }, { 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 "1-[4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-methyl-ami no]methyl]-4-phenyl-piperidin-1-yl]-1-oxidanyl-propan-2-one" }, { 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 "1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amin o]methyl]-4-phenyl-piperidino]-1-hydroxy-acetone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H33N5O4/c1-17(32)24(33)31-12-10-26(11-13-31,18 -8-6-5-7-9-18)16-30(2)25-28-20-15-22(35-4)21(34-3)14-19(20)23(27)29-25/h5-9,14 -15,24,33H,10-13,16H2,1-4H3,(H2,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JSVJNAJYFZZTID-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 "479.25325455" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H33N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "479.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C(N1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4= CC=CC=C4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C(N1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4= CC=CC=C4)O" }, { 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 { 114, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "479.25325455" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }