PC-Compounds ::= { { id { id cid 45698664 }, 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 }, element { s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 20, 24, 8, 18, 13, 18, 9, 10, 26, 9, 13, 20, 23, 9, 12, 25, 11, 14, 13, 15, 27, 28, 29, 16, 30, 17, 31, 17, 32, 33, 19, 20, 21, 22, 34, 23, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 12, below 25, parity any, type tetrahedral } }, 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 }, conformers { { x { { 98622, 10, -4 }, { 72641, 10, -4 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 57781, 10, -4 }, { 63981, 10, -4 }, { 70181, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 84592, 10, -4 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 104182, 10, -4 }, { 112651, 10, -4 }, { 110382, 10, -4 } }, y { { -175, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { -175, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 75, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -7847, 10, -4 }, { 12847, 10, -4 }, { -2708, 10, -4 }, { 7708, 10, -4 }, { -75, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { 125, 10, -2 }, { 75, 10, -2 }, { -225, 10, -2 }, { -13, 10, -2 }, { -137, 10, -2 }, { -175, 10, -2 }, { -237, 10, -2 }, { -175, 10, -2 }, { -14046, 10, -4 }, { 19046, 10, -4 }, { -5829, 10, -4 }, { 10829, 10, -4 }, { 106, 10, -2 }, { 187, 10, -2 }, { 106, 10, -2 }, { -27869, 10, -4 }, { -256, 10, -2 }, { -17131, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 10, 10, 11, 11, 14, 15, 16, 19, 19, 21, 22 }, aid2 { 9, 10, 9, 13, 20, 23, 12, 11, 14, 13, 15, 16, 17, 17, 20, 21, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, 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 { 525, 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 5 }, { 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 5 }, { 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 '00000371C07B30004000000000000000000000000000000000003C40 8000000000000081C000001E04100000000C1CE1DA06BFC992C81408A80237F77C0482D021750A 3009D831386CD80A26FAE0FD9987318866D001D8E9C79899028E00000000000200000000000000 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 "1-(4-oxo-1H-quinazolin-2-yl)ethyl 2-methylsulfanylpyridine-3-carboxylate" }, { 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 "2-(methylthio)-3-pyridinecarboxylic acid 1-(4-oxo-1H-quinazolin-2-yl)ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-oxo-1H-quinazolin-2-yl)ethyl 2-methylsulfanylpyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-oxo-1H-quinazolin-2-yl)ethyl 2-methylsulfanylpyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-(4-oxidanylidene-1H-quinazolin-2-yl)ethyl 2-methylsulfanylpyridine-3-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(methylthio)nicotinic acid 1-(4-keto-1H-quinazolin-2-yl)ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H15N3O3S/c1-10(23-17(22)12-7-5-9-18-16(12)24-2 )14-19-13-8-4-3-6-11(13)15(21)20-14/h3-10H,1-2H3,(H,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DPCAAYSHVZLBMK-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 { 24, 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 "341.08341252" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H15N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "341.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=NC(=O)C2=CC=CC=C2N1)OC(=O)C3=C(N=CC=C3)SC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=NC(=O)C2=CC=CC=C2N1)OC(=O)C3=C(N=CC=C3)SC" }, { 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 { 106, 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 "341.08341252" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }