PC-Compounds ::= { { id { id cid 69380343 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 9, 9, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 29, 23, 30, 8, 11, 37, 8, 10, 10, 12, 7, 10, 31, 32, 14, 33, 34, 9, 12, 15, 13, 35, 36, 17, 16, 18, 19, 20, 21, 38, 24, 22, 39, 23, 40, 26, 41, 27, 42, 22, 43, 44, 25, 25, 45, 46, 28, 47, 28, 48, 49, 50, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, 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, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 38, 10, -1 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 41291, 10, -4 }, { 81301, 10, -4 }, { 67272, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6935, 10, -3 }, { 55321, 10, -4 }, { 95331, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 78201, 10, -4 }, { 86671, 10, -4 }, { 84401, 10, -4 }, { 318, 10, -2 }, { 38, 10, -1 }, { 442, 10, -2 } }, y { { -225, 10, -2 }, { -425, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -225, 10, -2 }, { 375, 10, -2 }, { 2153, 10, -4 }, { -275, 10, -2 }, { 22847, 10, -4 }, { -275, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 7292, 10, -4 }, { 17708, 10, -4 }, { -375, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { 375, 10, -2 }, { 525, 10, -2 }, { 475, 10, -2 }, { -275, 10, -2 }, { -525, 10, -2 }, { 16674, 10, -4 }, { 23577, 10, -4 }, { 38326, 10, -4 }, { 31423, 10, -4 }, { -13577, 10, -4 }, { -6674, 10, -4 }, { -106, 10, -2 }, { -4046, 10, -4 }, { 29046, 10, -4 }, { -244, 10, -2 }, { 263, 10, -2 }, { 506, 10, -2 }, { 4171, 10, -4 }, { 20829, 10, -4 }, { -406, 10, -2 }, { -487, 10, -2 }, { 344, 10, -2 }, { 587, 10, -2 }, { 506, 10, -2 }, { -32869, 10, -4 }, { -306, 10, -2 }, { -22131, 10, -4 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 } }, 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 { 4, 4, 5, 5, 8, 9, 9, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 20, 21, 23, 24, 26, 27 }, aid2 { 8, 10, 10, 12, 9, 12, 15, 17, 16, 18, 19, 20, 21, 24, 22, 23, 26, 27, 22, 25, 25, 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 { 499, 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 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 '00000371E07B30000000000000000000000000000000000000003C60 C1000000000000B1F400001E00100000000C0CC19F0633F6F6C81400A003266264008288292122 A00998A03E6C988C2EA2C4F9DB8434286EC013C8E827F0C0B00E01000100000A00000200020000 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-(2-phenylethyl)quinazoli n-4-amine" }, { 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-(2-phenylethyl)-4-quinaz olinamine" }, { 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-(2-phenylethyl)qu inazolin-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-(2-phenylethyl)quinazoli n-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-(2-phenylethyl)quinazoli n-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-phenethylquinazolin-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/C25H25N3O2/c1-29-20-13-14-23(30-2)19(16-20)17-26- 25-21-10-6-7-11-22(21)27-24(28-25)15-12-18-8-4-3-5-9-18/h3-11,13-14,16H,12,15, 17H2,1-2H3,(H,26,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GUMXBQPPLKLUNI-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 { 55, 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 "399.19467705" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H25N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=C(C=C1)OC)CNC2=NC(=NC3=CC=CC=C32)CCC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=C(C=C1)OC)CNC2=NC(=NC3=CC=CC=C32)CCC4=CC=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 { 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 "399.19467705" } }, 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 } } }