PC-Compounds ::= { { id { id cid 50763316 }, 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 { 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 29, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35 }, aid2 { 11, 12, 30, 33, 35, 8, 9, 11, 11, 12, 13, 30, 31, 56, 10, 15, 14, 36, 37, 12, 16, 18, 19, 25, 26, 20, 38, 24, 39, 21, 22, 23, 22, 40, 23, 41, 24, 42, 30, 43, 44, 45, 46, 47, 28, 48, 29, 49, 28, 29, 34, 50, 51, 32, 52, 53, 33, 54, 55, 57, 58, 59, 60, 61, 62, 63, 64 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, 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 { { 71962, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 37041, 10, -4 }, { 37041, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 27981, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 27981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 2, 10, 0 }, { 123923, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 37113, 10, -4 }, { 37113, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 22623, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 22623, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 104482, 10, -4 }, { 100497, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 111972, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 130123, 10, -4 }, { 123923, 10, -4 }, { 117723, 10, -4 } }, y { { -3, 10, 0 }, { 0, 10, 0 }, { 2, 10, 0 }, { 5, 10, 0 }, { -3, 10, 0 }, { -15, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -45, 10, -1 }, { -30347, 10, -4 }, { -9653, 10, -4 }, { 0, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { -25208, 10, -4 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -14792, 10, -4 }, { -55, 10, -1 }, { -4, 10, 0 }, { -55, 10, -1 }, { -6, 10, 0 }, { -45, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 35, 10, -1 }, { 45, 10, -1 }, { -6, 10, 0 }, { 6, 10, 0 }, { -45826, 10, -4 }, { -38923, 10, -4 }, { -36546, 10, -4 }, { -3454, 10, -4 }, { -212, 10, -2 }, { 31, 10, -2 }, { -28329, 10, -4 }, { -826, 10, -4 }, { 6077, 10, -4 }, { -131, 10, -2 }, { 112, 10, -2 }, { -11671, 10, -4 }, { -581, 10, -2 }, { -338, 10, -2 }, { -662, 10, -2 }, { -419, 10, -2 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 29174, 10, -4 }, { 36077, 10, -4 }, { 169, 10, -2 }, { 50826, 10, -4 }, { 43923, 10, -4 }, { -54631, 10, -4 }, { -631, 10, -2 }, { -65369, 10, -4 }, { 6, 10, 0 }, { 662, 10, -2 }, { 6, 10, 0 } }, 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 { 5, 5, 6, 6, 8, 8, 10, 10, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 20, 25, 26, 27, 27 }, aid2 { 8, 11, 11, 12, 10, 15, 12, 16, 18, 19, 25, 26, 20, 24, 22, 23, 22, 23, 24, 28, 29, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 728, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000000000000003C60 C1000000000000B15000001E00100000000C08E1980633C083C004008802255250008200002502 000888810864C888203AC0D5918421886A9722C8C9E71888808E48000000000200009000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[2,4-dioxo-1-(p-tolylmethyl)quinazolin-3-yl]phenyl]-N -(3-methoxypropyl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-methoxypropyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-d ioxo-3-quinazolinyl]phenyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-methoxypropyl)-2-[4-[1-[(4-methylphenyl)methyl ]-2,4-dioxoquinazolin-3-yl]phenyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-methoxypropyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-d ioxoquinazolin-3-yl]phenyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(3-methoxypropyl)-2-[4-[1-[(4-methylphenyl)methyl]-2,4-b is(oxidanylidene)quinazolin-3-yl]phenyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[2,4-diketo-1-(4-methylbenzyl)quinazolin-3-yl]phenyl] -N-(3-methoxypropyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H29N3O4/c1-20-8-10-22(11-9-20)19-30-25-7-4-3-6 -24(25)27(33)31(28(30)34)23-14-12-21(13-15-23)18-26(32)29-16-5-17-35-2/h3-4,6- 15H,5,16-19H2,1-2H3,(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KNLFZQZJTNVBKT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "471.21580641" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H29N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "471.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)C4=CC=C(C=C4)CC(=O )NCCCOC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)C4=CC=C(C=C4)CC(=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 "2021.10.14" }, value fval { 79, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "471.21580641" } }, count { heavy-atom 35, 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 } } }