PC-Compounds ::= { { id { id cid 52914807 }, 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 }, element { br, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 28, 29, 30, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 36 }, aid2 { 19, 12, 14, 31, 35, 36, 9, 10, 12, 12, 13, 14, 31, 32, 56, 11, 17, 15, 37, 38, 14, 18, 16, 39, 40, 23, 24, 21, 22, 19, 41, 20, 42, 20, 43, 26, 44, 27, 45, 29, 46, 30, 47, 26, 27, 31, 48, 49, 29, 30, 34, 50, 51, 33, 52, 53, 35, 54, 55, 57, 58, 59, 60, 61, 62, 63, 64 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 98602, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 49196, 10, -4 }, { 53181, 10, -4 }, { 74742, 10, -4 }, { 78728, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 23284, 10, -4 }, { 86651, 10, -4 }, { 58592, 10, -4 }, { 58592, 10, -4 }, { 72622, 10, -4 }, { 86651, 10, -4 }, { 58592, 10, -4 }, { 72622, 10, -4 }, { 86651, 10, -4 }, { 79162, 10, -4 }, { 75176, 10, -4 }, { 92063, 10, -4 }, { 96048, 10, -4 }, { 86651, 10, -4 }, { 86842, 10, -4 }, { 95312, 10, -4 }, { 93042, 10, -4 }, { 87822, 10, -4 }, { 83836, 10, -4 }, { 104803, 10, -4 }, { 98602, 10, -4 }, { 92402, 10, -4 } }, y { { -37742, 10, -4 }, { -375, 10, -2 }, { -75, 10, -2 }, { 275, 10, -2 }, { 575, 10, -2 }, { -375, 10, -2 }, { -225, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { -475, 10, -2 }, { -225, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -525, 10, -2 }, { -75, 10, -2 }, { -37847, 10, -4 }, { -17153, 10, -4 }, { -32708, 10, -4 }, { -22292, 10, -4 }, { -25, 10, -2 }, { -25, 10, -2 }, { -625, 10, -2 }, { -475, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -625, 10, -2 }, { -675, 10, -2 }, { -525, 10, -2 }, { 225, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { -675, 10, -2 }, { 525, 10, -2 }, { 675, 10, -2 }, { -46423, 10, -4 }, { -53326, 10, -4 }, { -23326, 10, -4 }, { -16423, 10, -4 }, { -44046, 10, -4 }, { -10954, 10, -4 }, { -19171, 10, -4 }, { -56, 10, -2 }, { -56, 10, -2 }, { -656, 10, -2 }, { -413, 10, -2 }, { 106, 10, -2 }, { 106, 10, -2 }, { -737, 10, -2 }, { -494, 10, -2 }, { 43326, 10, -4 }, { 36423, 10, -4 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { 244, 10, -2 }, { -72869, 10, -4 }, { -706, 10, -2 }, { -62131, 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, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 9, 11, 11, 15, 15, 16, 16, 17, 18, 19, 21, 22, 23, 24, 25, 25, 28, 28 }, aid2 { 9, 12, 12, 14, 11, 17, 14, 18, 23, 24, 21, 22, 19, 20, 20, 26, 27, 29, 30, 26, 27, 29, 30 } } } } } }, 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 { 764, 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 4 }, { 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 9 }, { 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 '00000371E07B38000010000000000000000000000000000000003C60 C1000000000000B15000001E0050000001AC08E1980633C083C004008802255250008200002502 040888810864E888203AC0D5918421886A9722C8CBF71888008E42000000010200008400000002 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 "4-[[7-bromo-2,4-dioxo-1-(p-tolylmethyl)quinazolin-3-yl]met hyl]-N-(3-methoxypropyl)benzamide" }, { 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 "4-[[7-bromo-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-quinazo linyl]methyl]-N-(3-methoxypropyl)benzamide" }, { 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 "4-[[7-bromo-1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin -3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { 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 "4-[[7-bromo-1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin -3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { 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 "4-[[7-bromanyl-1-[(4-methylphenyl)methyl]-2,4-bis(oxidanyl idene)quinazolin-3-yl]methyl]-N-(3-methoxypropyl)benzamide" }, { 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 "4-[[7-bromo-2,4-diketo-1-(4-methylbenzyl)quinazolin-3-yl]m ethyl]-N-(3-methoxypropyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H28BrN3O4/c1-19-4-6-20(7-5-19)17-31-25-16-23(2 9)12-13-24(25)27(34)32(28(31)35)18-21-8-10-22(11-9-21)26(33)30-14-3-15-36-2/h4 -13,16H,3,14-15,17-18H2,1-2H3,(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QPRWQRDECFYBDD-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 { 43, 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 "549.12632" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H28BrN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "550.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)Br)C(=O)N(C2=O)CC4=CC=C(C=C 4)C(=O)NCCCOC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)CN2C3=C(C=CC(=C3)Br)C(=O)N(C2=O)CC4=CC=C(C=C 4)C(=O)NCCCOC" }, { 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 { 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 "549.12632" } }, count { heavy-atom 36, 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 } } }