PC-Compounds ::= { { id { id cid 53245634 }, 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, 9, 10, 10, 11, 11, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 30, 30, 31, 31, 32, 32, 32, 33, 33, 33, 35, 35, 36, 36, 36 }, aid2 { 34, 12, 15, 29, 35, 36, 9, 10, 12, 12, 13, 15, 29, 32, 59, 14, 37, 38, 11, 17, 15, 19, 16, 39, 40, 18, 41, 42, 22, 23, 20, 43, 24, 25, 21, 44, 21, 45, 46, 27, 47, 28, 48, 30, 49, 31, 50, 27, 28, 29, 51, 52, 34, 55, 34, 56, 33, 53, 54, 35, 57, 58, 60, 61, 62, 63, 64 }, order { single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 } }, 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 { { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 141923, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 55321, 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 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 67272, 10, -4 }, { 81301, 10, -4 }, { 6935, 10, -3 }, { 41291, 10, -4 }, { 81301, 10, -4 }, { 95331, 10, -4 }, { 111957, 10, -4 }, { 119928, 10, -4 }, { 6935, 10, -3 }, { 41291, 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 { { -425, 10, -2 }, { 125, 10, -2 }, { 425, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 12153, 10, -4 }, { -125, 10, -2 }, { 32847, 10, -4 }, { 17292, 10, -4 }, { 27708, 10, -4 }, { 175, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 3577, 10, -4 }, { -3326, 10, -4 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { 5954, 10, -4 }, { 39046, 10, -4 }, { 14171, 10, -4 }, { 30829, 10, -4 }, { 144, 10, -2 }, { 387, 10, -2 }, { -144, 10, -2 }, { -144, 10, -2 }, { 63, 10, -2 }, { 306, 10, -2 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { -306, 10, -2 }, { -306, 10, -2 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { 237, 10, -2 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { 7131, 10, -4 }, { 94, 10, -2 }, { 17869, 10, -4 } }, 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, 10, 10, 11, 11, 16, 16, 17, 18, 18, 19, 20, 22, 23, 24, 25, 26, 26, 30, 31 }, aid2 { 10, 12, 12, 15, 11, 17, 15, 19, 22, 23, 20, 24, 25, 21, 21, 27, 28, 30, 31, 27, 28, 34, 34 } } } } } }, 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 { 749, 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 10 }, { 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 '00000371E07B38000010000000000000000000000000000000003C60 C1000000000000B15000001E0050000001AC08E1980633C083C004008802255250008200002502 040888810864E888203AC0D5918421886A9722C8CBF71888808E42000000000200008400000000 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-[2-(4-bromophenyl)ethyl]-2,4-dioxo-quinazolin-3-yl]m ethyl]-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-[2-(4-bromophenyl)ethyl]-2,4-dioxo-3-quinazolinyl]me thyl]-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-[2-(4-bromophenyl)ethyl]-2,4-dioxoquinazolin-3-yl]me thyl]-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-[2-(4-bromophenyl)ethyl]-2,4-dioxoquinazolin-3-yl]me thyl]-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-[2-(4-bromophenyl)ethyl]-2,4-bis(oxidanylidene)quina zolin-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-[2-(4-bromophenyl)ethyl]-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/C28H28BrN3O4/c1-36-18-4-16-30-26(33)22-11-7-21(8- 12-22)19-32-27(34)24-5-2-3-6-25(24)31(28(32)35)17-15-20-9-13-23(29)14-10-20/h2 -3,5-14H,4,15-19H2,1H3,(H,30,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BJSSZNSRSODPMH-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 { 44, 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 "2019.06.18" }, 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 "2.1.5", 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)CCC4=CC= C(C=C4)Br" }, { 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)CCC4=CC= C(C=C4)Br" }, { 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 "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 } } }