PC-Compounds ::= { { id { id cid 69951493 }, 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 }, element { 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 21, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 27, 29, 28, 30, 12, 13, 16, 14, 17, 44, 20, 22, 20, 23, 23, 56, 57, 10, 11, 14, 15, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 18, 20, 45, 46, 19, 47, 48, 21, 49, 50, 51, 52, 53, 24, 25, 24, 26, 27, 54, 28, 55, 28, 58, 59, 60, 61, 62, 63 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 56282, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 71282, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 81282, 10, -4 }, { 71282, 10, -4 }, { 86282, 10, -4 }, { 66282, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 66282, 10, -4 }, { 72622, 10, -4 }, { 71282, 10, -4 }, { 66282, 10, -4 }, { 63961, 10, -4 }, { 71282, 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 }, { 65456, 10, -4 }, { 72359, 10, -4 }, { 91032, 10, -4 }, { 91032, 10, -4 }, { 61532, 10, -4 }, { 61532, 10, -4 }, { 87108, 10, -4 }, { 80205, 10, -4 }, { 83402, 10, -4 }, { 87388, 10, -4 }, { 86842, 10, -4 }, { 95312, 10, -4 }, { 93042, 10, -4 }, { 67252, 10, -4 }, { 74742, 10, -4 }, { 78728, 10, -4 }, { 76032, 10, -4 }, { 76032, 10, -4 }, { 61532, 10, -4 }, { 61532, 10, -4 }, { 76651, 10, -4 }, { 74382, 10, -4 }, { 65913, 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 { { 2905, 10, -3 }, { -21689, 10, -4 }, { -42172, 10, -4 }, { 2039, 10, -3 }, { -11931, 10, -4 }, { -21931, 10, -4 }, { -36931, 10, -4 }, { -51931, 10, -4 }, { 3069, 10, -4 }, { 3069, 10, -4 }, { 1173, 10, -3 }, { 1173, 10, -3 }, { 2039, 10, -3 }, { -6931, 10, -4 }, { -1931, 10, -4 }, { 2905, 10, -3 }, { -21931, 10, -4 }, { 3771, 10, -3 }, { 4637, 10, -3 }, { -26931, 10, -4 }, { 55031, 10, -4 }, { -26931, 10, -4 }, { -41931, 10, -4 }, { -36931, 10, -4 }, { -21584, 10, -4 }, { -42277, 10, -4 }, { -26723, 10, -4 }, { -37139, 10, -4 }, { -11689, 10, -4 }, { -52172, 10, -4 }, { 949, 10, -4 }, { -3037, 10, -4 }, { 7744, 10, -4 }, { 15715, 10, -4 }, { 15715, 10, -4 }, { 7744, 10, -4 }, { 2251, 10, -3 }, { 26496, 10, -4 }, { -12757, 10, -4 }, { -5854, 10, -4 }, { -73, 10, -2 }, { -5031, 10, -4 }, { 3439, 10, -4 }, { -8831, 10, -4 }, { -27757, 10, -4 }, { -20854, 10, -4 }, { 33725, 10, -4 }, { 41696, 10, -4 }, { 50356, 10, -4 }, { 42385, 10, -4 }, { 51931, 10, -4 }, { 604, 10, -2 }, { 58131, 10, -4 }, { -15385, 10, -4 }, { -48477, 10, -4 }, { -55031, 10, -4 }, { -55031, 10, -4 }, { -11713, 10, -4 }, { -5489, 10, -4 }, { -11665, 10, -4 }, { -52196, 10, -4 }, { -58372, 10, -4 }, { -52148, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 22, 22, 23, 24, 25, 26, 27 }, aid2 { 20, 22, 20, 23, 24, 25, 24, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 555, 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 7 }, { 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 8 }, { 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 '00000371F07BB0000000000000000000000000000000000000003C58 80000000000000B1F000001E00100000000E0CC19F0633F6F7C81400A803277274008288292122 A00198A13EEC988D6EB2C4F8DB94342A6EC61BCAE827B0D0130F20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino] methyl]-4-methyl-1-piperidyl]butan-1-one" }, { 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 "1-[4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]m ethyl]-4-methyl-1-piperidinyl]-1-butanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]m ethyl]-4-methylpiperidin-1-yl]butan-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]m ethyl]-4-methylpiperidin-1-yl]butan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino ]methyl]-4-methyl-piperidin-1-yl]butan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino] methyl]-4-methyl-piperidino]butan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H33N5O3/c1-5-6-20(28)27-9-7-22(2,8-10-27)14-24 -13-19-25-16-12-18(30-4)17(29-3)11-15(16)21(23)26-19/h11-12,24H,5-10,13-14H2,1 -4H3,(H2,23,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SFZNQPSCXIRWIC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.25833993" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H33N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(=O)N1CCC(CC1)(C)CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCC(=O)N1CCC(CC1)(C)CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC" }, { 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 { 103, 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 "415.25833993" } }, 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 } } }