PC-Compound ::= { id { id cid 2349021 }, 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 }, element { s, s, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 15, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 10, 13, 16, 14, 14, 15, 16, 13, 16, 30, 7, 10, 12, 8, 20, 21, 9, 22, 23, 11, 24, 25, 11, 26, 27, 13, 14, 17, 28, 29, 18, 31, 32, 19, 33, 34, 35, 36, 37 }, order { single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 45274, 10, -4 }, { 80321, 10, -4 }, { 53923, 10, -4 }, { 67328, 10, -4 }, { 63518, 10, -4 }, { 40274, 10, -4 }, { 33424, 10, -4 }, { 23219, 10, -4 }, { 2, 10, 0 }, { 37183, 10, -4 }, { 27029, 10, -4 }, { 50274, 10, -4 }, { 53364, 10, -4 }, { 57123, 10, -4 }, { 73991, 10, -4 }, { 70547, 10, -4 }, { 8378, 10, -3 }, { 90443, 10, -4 }, { 100232, 10, -4 }, { 3116, 10, -3 }, { 38724, 10, -4 }, { 17081, 10, -4 }, { 23034, 10, -4 }, { 16208, 10, -4 }, { 14518, 10, -4 }, { 29426, 10, -4 }, { 21806, 10, -4 }, { 6872, 10, -3 }, { 76291, 10, -4 }, { 65365, 10, -4 }, { 89051, 10, -4 }, { 8148, 10, -3 }, { 85172, 10, -4 }, { 92743, 10, -4 }, { 101498, 10, -4 }, { 106302, 10, -4 }, { 98967, 10, -4 } }, y { { 15829, 10, -4 }, { 6704, 10, -4 }, { -16881, 10, -4 }, { -5319, 10, -4 }, { 12274, 10, -4 }, { 441, 10, -4 }, { -7406, 10, -4 }, { -5319, 10, -4 }, { 4587, 10, -4 }, { 9952, 10, -4 }, { 12274, 10, -4 }, { 441, 10, -4 }, { 9952, 10, -4 }, { -7406, 10, -4 }, { -12776, 10, -4 }, { 4587, 10, -4 }, { -10735, 10, -4 }, { -18192, 10, -4 }, { -16151, 10, -4 }, { -13178, 10, -4 }, { -10624, 10, -4 }, { -6198, 10, -4 }, { -11517, 10, -4 }, { 9492, 10, -4 }, { 169, 10, -3 }, { 17992, 10, -4 }, { 15613, 10, -4 }, { -16042, 10, -4 }, { -18534, 10, -4 }, { 18192, 10, -4 }, { -747, 10, -3 }, { -4978, 10, -4 }, { -21458, 10, -4 }, { -2395, 10, -3 }, { -2222, 10, -3 }, { -14885, 10, -4 }, { -10082, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 5, 5, 6, 6, 12, 12 }, aid2 { 10, 13, 14, 16, 13, 16, 10, 12, 13, 14 } } } } } }, 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 { 388, 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 3 }, { 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 1 }, { 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 3 }, { 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 '00000371E07320006000000000000000000000000001200000003C4000 000000000058018000001E04100000000C00C1D804038183C000088C0201505000830080650819 0088110844C888203AE0D491840188688702E8C9671888C08E8000000000000000000000000008 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 "3-butyl-2-thioxo-5,6,7,8-tetrahydro-1H-benzothiopheno[2,3-d] pyrimidin-4-one" }, { 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 "3-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo [2,3-d]pyrimidin-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo [2,3-d]pyrimidin-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-butyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo [2,3-d]pyrimidin-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "3-butyl-2-thioxo-5,6,7,8-tetrahydro-1H-benzothiopheno[2,3-d] pyrimidin-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C14H18N2OS2/c1-2-3-8-16-13(17)11-9-6-4-5-7-10(9)19- 12(11)15-14(16)18/h2-8H2,1H3,(H,15,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "FQHRFCAVNFPVQV-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 { 37, 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 { 294086055, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C14H18N2OS2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 29443552, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCN1C(=O)C2=C(NC1=S)SC3=C2CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCCN1C(=O)C2=C(NC1=S)SC3=C2CCCC3" }, { 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 { 927, 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 { 294086055, 10, -6 } } }, count { heavy-atom 19, 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 4 } }