PC-Compounds ::= { { id { id cid 51051582 }, 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 }, 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, 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, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 28, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 11, 13, 29, 30, 27, 8, 9, 11, 11, 12, 13, 26, 27, 52, 10, 16, 14, 31, 32, 13, 17, 15, 33, 34, 18, 35, 36, 21, 22, 19, 37, 20, 38, 39, 40, 41, 20, 42, 43, 24, 44, 25, 45, 24, 25, 27, 46, 47, 28, 48, 49, 29, 50, 51, 53, 54, 55, 56, 57 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 141923, 10, -4 }, { 98622, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 115942, 10, -4 }, { 98622, 10, -4 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 150583, 10, -4 }, { 40555, 10, -4 }, { 4454, 10, -3 }, { 67966, 10, -4 }, { 59996, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 49121, 10, -4 }, { 55321, 10, -4 }, { 61521, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 111957, 10, -4 }, { 119928, 10, -4 }, { 128588, 10, -4 }, { 120617, 10, -4 }, { 107282, 10, -4 }, { 129278, 10, -4 }, { 137248, 10, -4 }, { 147483, 10, -4 }, { 155953, 10, -4 }, { 153683, 10, -4 } }, y { { -25, 10, -2 }, { 275, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -2847, 10, -4 }, { 17847, 10, -4 }, { -275, 10, -2 }, { 2292, 10, -4 }, { 12708, 10, -4 }, { 25, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -11423, 10, -4 }, { -18326, 10, -4 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -9046, 10, -4 }, { 24046, 10, -4 }, { -275, 10, -2 }, { -337, 10, -2 }, { -275, 10, -2 }, { -829, 10, -4 }, { 15829, 10, -4 }, { -6, 10, -2 }, { 237, 10, -2 }, { -87, 10, -2 }, { 156, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { 87, 10, -2 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { -7869, 10, -4 }, { -56, 10, -2 }, { 2869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 8, 10, 10, 15, 15, 16, 17, 19, 21, 22, 23, 23 }, aid2 { 8, 11, 11, 13, 10, 16, 13, 17, 21, 22, 19, 20, 20, 24, 25, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 603, 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 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 '00000371E07B38000000000000000000000000000000000000003C60 80000000000000B14000001E00100000000C08E1980633C083C004008802255250008200002502 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-[(2,4-dioxo-1-propyl-quinazolin-3-yl)methyl]-N-(3-methox ypropyl)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-[(2,4-dioxo-1-propyl-3-quinazolinyl)methyl]-N-(3-methoxy propyl)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-[(2,4-dioxo-1-propylquinazolin-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-[(2,4-dioxo-1-propylquinazolin-3-yl)methyl]-N-(3-methoxy propyl)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-[[2,4-bis(oxidanylidene)-1-propyl-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-[(2,4-diketo-1-propyl-quinazolin-3-yl)methyl]-N-(3-metho xypropyl)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/C23H27N3O4/c1-3-14-25-20-8-5-4-7-19(20)22(28)26(2 3(25)29)16-17-9-11-18(12-10-17)21(27)24-13-6-15-30-2/h4-5,7-12H,3,6,13-16H2,1- 2H3,(H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UZBYKMRGSDNUTC-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 { 27, 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 "409.20015635" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H27N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "409.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1C2=CC=CC=C2C(=O)N(C1=O)CC3=CC=C(C=C3)C(=O)NCCCOC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1C2=CC=CC=C2C(=O)N(C1=O)CC3=CC=C(C=C3)C(=O)NCCCOC" }, { 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 "409.20015635" } }, 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 } } }