PC-Compound ::= { id { id cid 4815184 }, 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 }, element { s, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 20, 20, 21 }, aid2 { 9, 14, 12, 19, 22, 9, 10, 12, 9, 13, 19, 22, 36, 22, 37, 38, 16, 23, 24, 12, 13, 15, 17, 18, 19, 25, 20, 26, 27, 28, 29, 21, 30, 31, 32, 33, 21, 34, 35 }, order { single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 1, top 18, bottom 19, 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 }, conformers { { x { { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80901, 10, -4 }, { 3732, 10, -3 }, { 80901, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 2866, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 5135, 10, -3 }, { 80829, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 80829, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 3403, 10, -3 } }, y { { -655, 10, -3 }, { -3655, 10, -3 }, { 345, 10, -3 }, { 1845, 10, -3 }, { -2155, 10, -3 }, { -655, 10, -3 }, { 1845, 10, -3 }, { 3345, 10, -3 }, { -1155, 10, -3 }, { -2655, 10, -3 }, { -2155, 10, -3 }, { -2655, 10, -3 }, { -1155, 10, -3 }, { 345, 10, -3 }, { -26897, 10, -4 }, { -2155, 10, -3 }, { -6203, 10, -4 }, { 845, 10, -3 }, { 845, 10, -3 }, { -21758, 10, -4 }, { -11342, 10, -4 }, { 2345, 10, -3 }, { -313, 10, -2 }, { -313, 10, -2 }, { 35, 10, -3 }, { -33096, 10, -4 }, { -16181, 10, -4 }, { -1845, 10, -3 }, { -26919, 10, -4 }, { -4, 10, -4 }, { 3081, 10, -4 }, { 1155, 10, -3 }, { 13819, 10, -4 }, { -24879, 10, -4 }, { -8221, 10, -4 }, { 2155, 10, -3 }, { 3655, 10, -3 }, { 3655, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 11, 11, 11, 13, 14, 15, 17, 20 }, aid2 { 9, 12, 9, 13, 12, 13, 15, 17, 18, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 508, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E073B000400000000000000000000000000000000000304000 000000000000810000001E04100000000C08C5D804B3C083C00008A80225527400821001640210 0988010864C888203A80DD9184218860972288C9C71888008E0000000000020000000000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-carbamoyl-2-(3-ethyl-4-oxo-quinazolin-2-yl)sulfanyl-propan amide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-carbamoyl-2-[(3-ethyl-4-oxo-2-quinazolinyl)thio]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-carbamoyl-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylpropanam ide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-aminocarbonyl-2-(3-ethyl-4-oxidanylidene-quinazolin-2-yl)s ulfanyl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-carbamoyl-2-[(3-ethyl-4-keto-quinazolin-2-yl)thio]propiona mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C14H16N4O3S/c1-3-18-12(20)9-6-4-5-7-10(9)16-14(18)2 2-8(2)11(19)17-13(15)21/h4-8H,3H2,1-2H3,(H3,15,17,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "NZRPXVWOWMDXOB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 17, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 320094311, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C14H16N4O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 32036684, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1C(=O)C2=CC=CC=C2N=C1SC(C)C(=O)NC(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCN1C(=O)C2=CC=CC=C2N=C1SC(C)C(=O)NC(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 13, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 320094311, 10, -6 } } }, count { heavy-atom 22, 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 5 } }