PC-Compounds ::= { { id { id cid 54778719 }, 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 }, 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, 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, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 25 }, aid2 { 8, 19, 25, 5, 6, 8, 5, 9, 29, 7, 26, 11, 27, 28, 12, 13, 10, 10, 18, 20, 19, 30, 31, 16, 32, 17, 33, 15, 16, 17, 22, 23, 34, 35, 36, 21, 37, 38, 39, 24, 40, 24, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 4, bottom 7, below 26, 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 }, conformers { { x { { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 4666, 10, -3 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 95331, 10, -4 }, { 86671, 10, -4 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 83762, 10, -4 }, { 89962, 10, -4 }, { 96162, 10, -4 }, { 101722, 10, -4 }, { 103991, 10, -4 }, { 95522, 10, -4 }, { 14643, 10, -4 }, { 84401, 10, -4 }, { 86671, 10, -4 }, { 78201, 10, -4 } }, y { { 175, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -125, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -12847, 10, -4 }, { 225, 10, -2 }, { 7847, 10, -4 }, { -7708, 10, -4 }, { -375, 10, -2 }, { -225, 10, -2 }, { 2708, 10, -4 }, { 375, 10, -2 }, { -137, 10, -2 }, { 1674, 10, -4 }, { 8577, 10, -4 }, { -187, 10, -2 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { -13, 10, -2 }, { -256, 10, -2 }, { -306, 10, -2 }, { -94, 10, -2 }, { -337, 10, -2 }, { -19046, 10, -4 }, { 16674, 10, -4 }, { 23577, 10, -4 }, { 14046, 10, -4 }, { -10829, 10, -4 }, { -375, 10, -2 }, { -437, 10, -2 }, { -375, 10, -2 }, { -27869, 10, -4 }, { -194, 10, -2 }, { -17131, 10, -4 }, { 5829, 10, -4 }, { 32131, 10, -4 }, { 406, 10, -2 }, { 42869, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 7, 7, 9, 9, 10, 12, 13, 14, 14, 18, 20, 21 }, aid2 { 7, 12, 13, 10, 18, 20, 16, 17, 16, 17, 21, 24, 24 } } } } } }, 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 { 432, 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 3 }, { 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 80000000000000B14000001E00100000000D08E1980633C083C004008802255250008200002502 000888810864C888203AC0D5918421886A9702C8C9E71888C08EC0000000000200008000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(4-isopropylphenyl)-3-(3-methoxypropyl)-1,2-dihydroquina zolin-4-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 "3-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroqui nazolin-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroqui nazolin-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroqui nazolin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroqui nazolin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(3-methoxypropyl)-2-p-cumenyl-1,2-dihydroquinazolin-4-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/C21H26N2O2/c1-15(2)16-9-11-17(12-10-16)20-22-19-8 -5-4-7-18(19)21(24)23(20)13-6-14-25-3/h4-5,7-12,15,20,22H,6,13-14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RMFSMTRGIPKBEA-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 { 41, 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 "338.199428076" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H26N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.4" }, { 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=CC=C(C=C1)C2NC3=CC=CC=C3C(=O)N2CCCOC" }, { 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=CC=C(C=C1)C2NC3=CC=CC=C3C(=O)N2CCCOC" }, { 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 { 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 "338.199428076" } }, count { heavy-atom 25, 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 } } }