PC-Compound ::= { id { id cid 53377403 }, 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, 46, 47, 48 }, element { s, s, o, o, o, o, n, n, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 18, 18, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 17, 19, 21, 9, 16, 20, 42, 20, 22, 19, 21, 41, 21, 22, 43, 10, 11, 14, 12, 31, 32, 13, 29, 30, 13, 37, 38, 35, 36, 15, 33, 34, 17, 18, 17, 39, 40, 19, 20, 23, 24, 25, 26, 44, 27, 45, 28, 46, 28, 47, 48 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 46, 47, 48 }, conformers { { x { { 56469, 10, -4 }, { 56581, 10, -4 }, { 67221, 10, -4 }, { 26067, 10, -4 }, { 29639, 10, -4 }, { 56581, 10, -4 }, { 41581, 10, -4 }, { 41581, 10, -4 }, { 58561, 10, -4 }, { 66651, 10, -4 }, { 5047, 10, -3 }, { 63561, 10, -4 }, { 53561, 10, -4 }, { 499, 10, -2 }, { 499, 10, -2 }, { 67221, 10, -4 }, { 58561, 10, -4 }, { 4253, 10, -3 }, { 46581, 10, -4 }, { 32745, 10, -4 }, { 46581, 10, -4 }, { 46581, 10, -4 }, { 41581, 10, -4 }, { 31581, 10, -4 }, { 46581, 10, -4 }, { 26581, 10, -4 }, { 41581, 10, -4 }, { 31581, 10, -4 }, { 4737, 10, -3 }, { 44806, 10, -4 }, { 72315, 10, -4 }, { 69751, 10, -4 }, { 43795, 10, -4 }, { 4778, 10, -3 }, { 47496, 10, -4 }, { 54209, 10, -4 }, { 62913, 10, -4 }, { 69625, 10, -4 }, { 73327, 10, -4 }, { 69341, 10, -4 }, { 35381, 10, -4 }, { 2, 10, 0 }, { 35381, 10, -4 }, { 28481, 10, -4 }, { 52781, 10, -4 }, { 20381, 10, -4 }, { 44681, 10, -4 }, { 28481, 10, -4 } }, y { { -8273, 10, -4 }, { 10078, 10, -4 }, { -32991, 10, -4 }, { -10939, 10, -4 }, { -27888, 10, -4 }, { 27399, 10, -4 }, { 1418, 10, -4 }, { 18738, 10, -4 }, { -37991, 10, -4 }, { -43869, 10, -4 }, { -43869, 10, -4 }, { -53379, 10, -4 }, { -53379, 10, -4 }, { -32991, 10, -4 }, { -22991, 10, -4 }, { -22991, 10, -4 }, { -17991, 10, -4 }, { -1632, 10, -3 }, { -7242, 10, -4 }, { -18382, 10, -4 }, { 10078, 10, -4 }, { 27399, 10, -4 }, { 36059, 10, -4 }, { 36059, 10, -4 }, { 44719, 10, -4 }, { 44719, 10, -4 }, { 53379, 10, -4 }, { 53379, 10, -4 }, { -385, 10, -2 }, { -46391, 10, -4 }, { -46391, 10, -4 }, { -385, 10, -2 }, { -31914, 10, -4 }, { -38817, 10, -4 }, { -54668, 10, -4 }, { -59546, 10, -4 }, { -59546, 10, -4 }, { -54668, 10, -4 }, { -24068, 10, -4 }, { -17165, 10, -4 }, { 1418, 10, -4 }, { -12218, 10, -4 }, { 18738, 10, -4 }, { 3069, 10, -3 }, { 44719, 10, -4 }, { 44719, 10, -4 }, { 58749, 10, -4 }, { 58749, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 15, 15, 18, 23, 23, 24, 25, 26, 27 }, aid2 { 17, 19, 17, 18, 19, 24, 25, 26, 27, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 632, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B38006000000000000000000000000001A2000000344000 00000000004801C000001E04100800000C44A1D802318982C006088C0221D25800830080650819 088811004CC888263AE0B5998671886EC10368F9E798FCFECE8000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]p yran-5,1'-cyclopentane]-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-[[benzamido(sulfanylidene)methyl]amino]-3-spiro[4,7-dihydr othieno[2,3-c]pyran-5,1'-cyclopentane]carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(benzoylcarbamothioylamino)spiro[4,7-dihydrothieno[2,3-c]p yran-5,1'-cyclopentane]-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(phenylcarbonylcarbamothioylamino)spiro[4,7-dihydrothieno[ 2,3-c]pyran-5,1'-cyclopentane]-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "2-(benzoylthiocarbamoylamino)spiro[4,7-dihydrothieno[2,3-c]p yran-5,1'-cyclopentane]-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C20H20N2O4S2/c23-16(12-6-2-1-3-7-12)21-19(27)22-17- 15(18(24)25)13-10-20(8-4-5-9-20)26-11-14(13)28-17/h1-3,6-7H,4-5,8-11H2,(H,24,2 5)(H2,21,22,23,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "VNNQNVOTFSXEHY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 416086449, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C20H20N2O4S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 4165138, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CCC2(C1)CC3=C(CO2)SC(=C3C(=O)O)NC(=S)NC(=O)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CCC2(C1)CC3=C(CO2)SC(=C3C(=O)O)NC(=S)NC(=O)C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 148, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 416086449, 10, -6 } } }, count { heavy-atom 28, 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 11 } }