PC-Compounds ::= { { id { id cid 53245631 }, 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, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34 }, aid2 { 16, 18, 30, 33, 34, 14, 15, 16, 16, 18, 20, 30, 31, 60, 9, 10, 14, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 13, 42, 43, 44, 45, 46, 47, 17, 19, 18, 21, 22, 48, 23, 49, 50, 24, 51, 24, 52, 25, 26, 53, 27, 54, 28, 55, 29, 56, 29, 57, 30, 32, 58, 59, 33, 61, 62, 63, 64, 65, 66, 67 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 67966, 10, -4 }, { 59996, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 29132, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 7801, 10, -3 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 79181, 10, -4 }, { 75196, 10, -4 }, { 96162, 10, -4 }, { 89962, 10, -4 }, { 83762, 10, -4 } }, y { { -375, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { 575, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { 275, 10, -2 }, { -525, 10, -2 }, { -625, 10, -2 }, { -475, 10, -2 }, { -675, 10, -2 }, { -525, 10, -2 }, { -625, 10, -2 }, { -475, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -225, 10, -2 }, { -175, 10, -2 }, { -37847, 10, -4 }, { -175, 10, -2 }, { -17153, 10, -4 }, { -32708, 10, -4 }, { -75, 10, -2 }, { -22292, 10, -4 }, { -25, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { 525, 10, -2 }, { 675, 10, -2 }, { -463, 10, -2 }, { -61423, 10, -4 }, { -68326, 10, -4 }, { -4275, 10, -3 }, { -4275, 10, -3 }, { -7225, 10, -3 }, { -7225, 10, -3 }, { -53577, 10, -4 }, { -46674, 10, -4 }, { -68326, 10, -4 }, { -61423, 10, -4 }, { -46423, 10, -4 }, { -53326, 10, -4 }, { -44046, 10, -4 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { -10954, 10, -4 }, { -35829, 10, -4 }, { -19171, 10, -4 }, { -56, 10, -2 }, { -56, 10, -2 }, { 106, 10, -2 }, { 106, 10, -2 }, { 43326, 10, -4 }, { 36423, 10, -4 }, { 244, 10, -2 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { 58326, 10, -4 }, { 51423, 10, -4 }, { 675, 10, -2 }, { 737, 10, -2 }, { 675, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 15, 15, 17, 17, 19, 21, 22, 23, 23, 25, 26, 27, 28 }, aid2 { 15, 16, 16, 18, 17, 19, 18, 21, 22, 24, 24, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 7, 10, 2 } }, { 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 4 }, { 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 9 }, { 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 '00000371F07B38000000000000000000000000000000000000003C60 C1000000000000B14000001E00100000000D08E1980633C083C004008802255250008200002502 000888810864C888203AC0D5918421886A9722C8C9E71888008E40000000000200008000000000 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 "4-[[1-(cyclohexylmethyl)-2,4-dioxo-quinazolin-3-yl]methyl] -N-(3-methoxypropyl)benzamide" }, { 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 "4-[[1-(cyclohexylmethyl)-2,4-dioxo-3-quinazolinyl]methyl]- N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[1-(cyclohexylmethyl)-2,4-dioxoquinazolin-3-yl]methyl]- N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[1-(cyclohexylmethyl)-2,4-dioxoquinazolin-3-yl]methyl]- N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[1-(cyclohexylmethyl)-2,4-bis(oxidanylidene)quinazolin- 3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[[1-(cyclohexylmethyl)-2,4-diketo-quinazolin-3-yl]methyl ]-N-(3-methoxypropyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H33N3O4/c1-34-17-7-16-28-25(31)22-14-12-21(13- 15-22)19-30-26(32)23-10-5-6-11-24(23)29(27(30)33)18-20-8-3-2-4-9-20/h5-6,10-15 ,20H,2-4,7-9,16-19H2,1H3,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QLNTZZRAUOKVOL-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 { 42, 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 "463.24710654" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H33N3O4" }, { 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 "COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COCCCNC(=O)C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(C2=O)CC4CCCCC4" }, { 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 { 79, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.24710654" } }, 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 } } }