PC-Compounds ::= { { id { id cid 3235919 }, 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 }, element { s, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 12, 19, 11, 22, 26, 17, 22, 7, 11, 12, 17, 29, 10, 12, 10, 11, 13, 14, 15, 28, 16, 30, 16, 31, 32, 18, 20, 21, 22, 33, 34, 23, 35, 24, 36, 25, 37, 25, 38, 39, 27, 40, 41, 42, 43, 44 }, order { single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 29132, 10, -4 }, { 63981, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 87501, 10, -4 }, { 81301, 10, -4 }, { 75101, 10, -4 } }, y { { -25, 10, -2 }, { -325, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -175, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -22847, 10, -4 }, { -2153, 10, -4 }, { -17708, 10, -4 }, { -7292, 10, -4 }, { -175, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { -225, 10, -2 }, { -375, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 375, 10, -2 }, { -29046, 10, -4 }, { -287, 10, -2 }, { 4046, 10, -4 }, { -20829, 10, -4 }, { -4171, 10, -4 }, { 13326, 10, -4 }, { 6423, 10, -4 }, { -113, 10, -2 }, { -356, 10, -2 }, { -194, 10, -2 }, { -437, 10, -2 }, { -356, 10, -2 }, { 21674, 10, -4 }, { 28577, 10, -4 }, { 375, 10, -2 }, { 437, 10, -2 }, { 375, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 9, 9, 10, 13, 14, 15, 18, 18, 20, 21, 23, 24 }, aid2 { 11, 12, 10, 12, 10, 11, 13, 14, 15, 16, 16, 20, 21, 23, 24, 25, 25 } } } } } }, 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 { 604, 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 6 }, { 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 6 }, { 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 '00000371E07B38004000000000000000000000000000000000003060 80000000000000814000001E04180000000C08A5D802B3C882620408A80225D27C008210016402 101BA8010064C808203A80DD9186218860800008C9C71888008E00000000000200000000000000 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 "ethyl 2-(3-benzamido-4-oxo-quinazolin-2-yl)sulfanylacetate" }, { 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 "2-[(3-benzamido-4-oxo-2-quinazolinyl)thio]acetic acid ethyl ester" }, { 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 "ethyl 2-(3-benzamido-4-oxoquinazolin-2-yl)sulfanylacetate" }, { 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 "ethyl 2-(3-benzamido-4-oxoquinazolin-2-yl)sulfanylacetate" }, { 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 "ethyl 2-(3-benzamido-4-oxidanylidene-quinazolin-2-yl)sulfanylethanoate" }, { 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-[(3-benzamido-4-keto-quinazolin-2-yl)thio]acetic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H17N3O4S/c1-2-26-16(23)12-27-19-20-15-11-7-6-1 0-14(15)18(25)22(19)21-17(24)13-8-4-3-5-9-13/h3-11H,2,12H2,1H3,(H,21,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GXHANYWIDKNDGN-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 { 33, 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 "383.09397721" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H17N3O4S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "383.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)CSC1=NC2=CC=CC=C2C(=O)N1NC(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC(=O)CSC1=NC2=CC=CC=C2C(=O)N1NC(=O)C3=CC=CC=C3" }, { 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 { 113, 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 "383.09397721" } }, count { heavy-atom 27, 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 } } }