PC-Compounds ::= { { id { id cid 69949604 }, 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 }, 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, 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, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 21, 31, 33, 32, 34, 12, 13, 16, 14, 19, 20, 20, 26, 20, 27, 27, 60, 61, 10, 11, 14, 15, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 43, 44, 17, 18, 21, 45, 46, 22, 47, 23, 48, 49, 50, 51, 25, 24, 52, 24, 53, 54, 55, 56, 57, 28, 29, 28, 30, 31, 58, 32, 59, 32, 62, 63, 64, 65, 66, 67 }, 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, double, single, 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 } }, 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 }, conformers { { x { { 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 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 114942, 10, -4 }, { 81282, 10, -4 }, { 98602, 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 }, { 106019, 10, -4 }, { 99116, 10, -4 }, { 75913, 10, -4 }, { 103972, 10, -4 }, { 78822, 10, -4 }, { 72622, 10, -4 }, { 66422, 10, -4 }, { 75913, 10, -4 }, { 103972, 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 { { 1655, 10, -3 }, { -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 }, { 9229, 10, -4 }, { -5771, 10, -4 }, { 2521, 10, -3 }, { -2577, 10, -3 }, { -2577, 10, -3 }, { -3077, 10, -3 }, { 3387, 10, -3 }, { -5771, 10, -4 }, { -2077, 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 }, { 3077, 10, -3 }, { 3924, 10, -3 }, { 3697, 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 }, aid1 { 6, 6, 7, 7, 15, 15, 17, 18, 22, 23, 26, 26, 27, 28, 29, 30, 31 }, aid2 { 20, 26, 20, 27, 17, 18, 22, 23, 24, 24, 28, 29, 28, 30, 31, 32, 32 } } } } } }, 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 { 665, 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 8 }, { 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 1 }, { 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 '00000371F07BB0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000E0CC19E0633F6F7481400A803A67264008288292122 A0099820BEEC988D2EA2C4F9FB84342A6EC01BCAE827B0D0D30FA0400102000240004080020400 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)-methyl-amin o]methyl]-4-phenyl-1-piperidyl]propan-2-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] methyl]-4-phenyl-1-piperidinyl]-2-propanone" }, { 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] methyl]-4-phenylpiperidin-1-yl]propan-2-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] methyl]-4-phenylpiperidin-1-yl]propan-2-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)-methyl-ami no]methyl]-4-phenyl-piperidin-1-yl]propan-2-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)-methyl-amin o]methyl]-4-phenyl-piperidino]acetone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H33N5O3/c1-18(32)16-31-12-10-26(11-13-31,19-8- 6-5-7-9-19)17-30(2)25-28-21-15-23(34-4)22(33-3)14-20(21)24(27)29-25/h5-9,14-15 H,10-13,16-17H2,1-4H3,(H2,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DQIYRFTXFUDRSP-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 { 36, 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 "463.25833993" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H33N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)CN1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=C C=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)CN1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=C C=CC=C4" }, { 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 { 938, 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 "463.25833993" } }, count { heavy-atom 34, 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 } } }