PC-Compounds ::= { { id { id cid 69312716 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 16, 24, 21, 25, 8, 10, 29, 7, 8, 7, 11, 7, 13, 14, 26, 9, 11, 15, 12, 27, 28, 17, 16, 18, 30, 31, 32, 33, 34, 35, 19, 36, 22, 20, 37, 21, 38, 20, 39, 40, 23, 23, 41, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 38, 10, -1 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 2934, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 70181, 10, -4 }, { 63981, 10, -4 }, { 57781, 10, -4 }, { 69541, 10, -4 }, { 7801, 10, -3 }, { 75741, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 6935, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 41291, 10, -4 }, { 55321, 10, -4 }, { 2624, 10, -3 }, { 2397, 10, -3 }, { 3244, 10, -3 }, { 66441, 10, -4 }, { 72641, 10, -4 }, { 78841, 10, -4 } }, y { { -125, 10, -2 }, { -325, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 12153, 10, -4 }, { -175, 10, -2 }, { 32847, 10, -4 }, { -175, 10, -2 }, { 17292, 10, -4 }, { 27708, 10, -4 }, { -275, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -425, 10, -2 }, { 263, 10, -2 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { -6, 10, -2 }, { 425, 10, -2 }, { 487, 10, -2 }, { 425, 10, -2 }, { 22131, 10, -4 }, { 244, 10, -2 }, { 32869, 10, -4 }, { 5954, 10, -4 }, { 39046, 10, -4 }, { -144, 10, -2 }, { 14171, 10, -4 }, { 30829, 10, -4 }, { -306, 10, -2 }, { -387, 10, -2 }, { -12131, 10, -4 }, { -206, 10, -2 }, { -22869, 10, -4 }, { -425, 10, -2 }, { -487, 10, -2 }, { -425, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 8, 9, 9, 11, 12, 12, 15, 16, 17, 18, 19, 21, 22 }, aid2 { 7, 8, 7, 11, 9, 11, 15, 17, 16, 18, 19, 22, 20, 21, 20, 23, 23 } } } } } }, 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 { 406, 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 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 6 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000D0CC19F0633F6F6C81400A003266264008288292122 A00998A03E6C988C2EA2C4F9DB8434286EC013C8E827F0C0300E01000100000A00000200020000 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-[(2,5-dimethoxyphenyl)methyl]-2-isopropyl-quinazolin-4-a mine" }, { 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-[(2,5-dimethoxyphenyl)methyl]-2-propan-2-yl-4-quinazolin amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2,5-dimethoxyphenyl)methyl]-2-propan-2-ylquinaz olin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2,5-dimethoxyphenyl)methyl]-2-propan-2-ylquinazolin-4- amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(2,5-dimethoxyphenyl)methyl]-2-propan-2-yl-quinazolin-4 -amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2,5-dimethoxybenzyl)-(2-isopropylquinazolin-4-yl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H23N3O2/c1-13(2)19-22-17-8-6-5-7-16(17)20(23-1 9)21-12-14-11-15(24-3)9-10-18(14)25-4/h5-11,13H,12H2,1-4H3,(H,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SEQOEZCCSFVCTM-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 { 45, 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 "337.17902698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H23N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=NC2=CC=CC=C2C(=N1)NCC3=C(C=CC(=C3)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C1=NC2=CC=CC=C2C(=N1)NCC3=C(C=CC(=C3)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 { 563, 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 "337.17902698" } }, count { heavy-atom 25, 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 } } }