PC-Compounds ::= { { id { id cid 54778239 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 9, 17, 26, 5, 7, 9, 5, 10, 30, 6, 8, 13, 14, 12, 31, 32, 33, 34, 35, 11, 11, 15, 16, 17, 36, 37, 18, 38, 19, 39, 21, 40, 22, 41, 42, 43, 20, 44, 20, 45, 23, 22, 46, 47, 24, 25, 27, 48, 28, 49, 50, 51, 52, 29, 53, 29, 54, 55 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 6, below 8, 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 }, conformers { { x { { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 65321, 10, -4 }, { 63981, 10, -4 }, { 60321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 70321, 10, -4 }, { 70321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 80321, 10, -4 }, { 80321, 10, -4 }, { 85321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 95321, 10, -4 }, { 100321, 10, -4 }, { 100321, 10, -4 }, { 81301, 10, -4 }, { 110321, 10, -4 }, { 110321, 10, -4 }, { 115321, 10, -4 }, { 4666, 10, -3 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 54951, 10, -4 }, { 63421, 10, -4 }, { 6569, 10, -3 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 67221, 10, -4 }, { 67221, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 83421, 10, -4 }, { 83421, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 97221, 10, -4 }, { 97221, 10, -4 }, { 84401, 10, -4 }, { 86671, 10, -4 }, { 78201, 10, -4 }, { 113421, 10, -4 }, { 113421, 10, -4 }, { 121521, 10, -4 } }, y { { 81, 10, -2 }, { 231, 10, -2 }, { -69, 10, -2 }, { -219, 10, -2 }, { -169, 10, -2 }, { -169, 10, -2 }, { -19, 10, -2 }, { -2556, 10, -3 }, { -19, 10, -2 }, { -169, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { -824, 10, -3 }, { -2556, 10, -3 }, { -22247, 10, -4 }, { -1553, 10, -4 }, { 131, 10, -2 }, { -824, 10, -3 }, { -2556, 10, -3 }, { -169, 10, -2 }, { -17108, 10, -4 }, { -6692, 10, -4 }, { -169, 10, -2 }, { -2556, 10, -3 }, { -824, 10, -3 }, { 281, 10, -2 }, { -2556, 10, -3 }, { -824, 10, -3 }, { -169, 10, -2 }, { -281, 10, -2 }, { -7726, 10, -4 }, { -823, 10, -4 }, { -2866, 10, -3 }, { -3093, 10, -3 }, { -2246, 10, -3 }, { 13926, 10, -4 }, { 7023, 10, -4 }, { -287, 10, -3 }, { -3093, 10, -3 }, { -28446, 10, -4 }, { 4646, 10, -4 }, { 7274, 10, -4 }, { 14177, 10, -4 }, { -287, 10, -3 }, { -3093, 10, -3 }, { -20229, 10, -4 }, { -3571, 10, -4 }, { -3093, 10, -3 }, { -287, 10, -3 }, { 22731, 10, -4 }, { 312, 10, -2 }, { 33469, 10, -4 }, { -3093, 10, -3 }, { -287, 10, -3 }, { -169, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 6, 10, 10, 11, 13, 14, 15, 16, 18, 19, 21, 23, 23, 24, 25, 27, 28 }, aid2 { 8, 13, 14, 11, 15, 16, 18, 19, 21, 22, 20, 20, 22, 24, 25, 27, 28, 29, 29 } } } } } }, 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 { 539, 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 3 }, { 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 1 }, { 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 6 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 C1000000000000B15000001E00100000000C08E1980633C083C004008802255250008200002502 000888010864C888203AC0D5918421886A9702C8C9E71888C08EC0000000000200008000000000 040000000000000000'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 "3-(3-methoxypropyl)-2-methyl-2-(4-phenylphenyl)-1H-quinazo lin-4-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 "3-(3-methoxypropyl)-2-methyl-2-(4-phenylphenyl)-1H-quinazo lin-4-one" }, { 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 "3-(3-methoxypropyl)-2-methyl-2-(4-phenylphenyl)-1H- quinazolin-4-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 "3-(3-methoxypropyl)-2-methyl-2-(4-phenylphenyl)-1H-quinazo lin-4-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 "3-(3-methoxypropyl)-2-methyl-2-(4-phenylphenyl)-1H-quinazo lin-4-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 "3-(3-methoxypropyl)-2-methyl-2-(4-phenylphenyl)-1H-quinazo lin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H26N2O2/c1-25(21-15-13-20(14-16-21)19-9-4-3-5- 10-19)26-23-12-7-6-11-22(23)24(28)27(25)17-8-18-29-2/h3-7,9-16,26H,8,17-18H2,1 -2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XJSIGQXERNUZOB-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 { 48, 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 "386.199428076" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H26N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(NC2=CC=CC=C2C(=O)N1CCCOC)C3=CC=C(C=C3)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(NC2=CC=CC=C2C(=O)N1CCCOC)C3=CC=C(C=C3)C4=CC=CC=C4" }, { 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 { 416, 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 "386.199428076" } }, count { heavy-atom 29, 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 } } }