PC-Compounds ::= { { id { id cid 31535471 }, 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 }, 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, c, c, h, h, 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, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 21, 22, 23, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 19, 10, 24, 25, 24, 8, 10, 12, 12, 13, 19, 23, 9, 27, 28, 14, 29, 30, 11, 13, 15, 16, 31, 32, 33, 17, 34, 18, 35, 18, 36, 37, 20, 22, 38, 22, 23, 24, 39, 40, 26, 41, 42, 43, 44, 45 }, order { single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 70087, 10, -4 }, { 66101, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 69541, 10, -4 }, { 7801, 10, -3 }, { 75741, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 84401, 10, -4 }, { 86671, 10, -4 }, { 78201, 10, -4 } }, y { { -125, 10, -2 }, { -425, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -325, 10, -2 }, { -275, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { -475, 10, -2 }, { -32847, 10, -4 }, { -12153, 10, -4 }, { -27708, 10, -4 }, { -17292, 10, -4 }, { -25, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { -33577, 10, -4 }, { -26674, 10, -4 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { -52869, 10, -4 }, { -506, 10, -2 }, { -42131, 10, -4 }, { -39046, 10, -4 }, { -5954, 10, -4 }, { -30829, 10, -4 }, { -14171, 10, -4 }, { -6, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 42131, 10, -4 }, { 506, 10, -2 }, { 52869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 10, 11, 11, 13, 15, 16, 17, 19, 20, 21, 21 }, aid2 { 10, 12, 12, 13, 19, 23, 11, 13, 15, 16, 17, 18, 18, 20, 22, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 554, 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 6 }, { 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 0 }, { 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 7 }, { 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 '00000371E07B30004000000000000000000000000000000000003C40 8000000000000081C000001E04000000000C08E1DA063FC993081408A80235F77C0082D021750A 3009D839386CD80826FAE0FD9986318866C601C8E9C79899028E00000000000200000000000000 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 "ethyl 6-(4-oxo-3-propyl-quinazolin-2-yl)sulfanylpyridine-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 "6-[(4-oxo-3-propyl-2-quinazolinyl)thio]-3-pyridinecarboxyl ic acid 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 "ethyl 6-(4-oxo-3-propylquinazolin-2-yl)sulfanylpyridine-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 "ethyl 6-(4-oxo-3-propylquinazolin-2-yl)sulfanylpyridine-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 "ethyl 6-(4-oxidanylidene-3-propyl-quinazolin-2-yl)sulfanylpyridine-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 "6-[(4-keto-3-propyl-quinazolin-2-yl)thio]nicotinic acid 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/C19H19N3O3S/c1-3-11-22-17(23)14-7-5-6-8-15(14)21- 19(22)26-16-10-9-13(12-20-16)18(24)25-4-2/h5-10,12H,3-4,11H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IDESWHLMFTZANJ-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 { 38, 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 "369.11471265" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H19N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1C(=O)C2=CC=CC=C2N=C1SC3=NC=C(C=C3)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCN1C(=O)C2=CC=CC=C2N=C1SC3=NC=C(C=C3)C(=O)OCC" }, { 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 { 972, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.11471265" } }, count { heavy-atom 26, 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 } } }