PC-Compounds ::= { { id { id cid 53301934 }, 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, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 13, 18, 20, 10, 14, 19, 40, 19, 21, 25, 28, 18, 20, 39, 20, 21, 41, 11, 15, 16, 12, 29, 30, 13, 17, 14, 31, 32, 33, 34, 35, 36, 37, 38, 18, 19, 22, 23, 24, 25, 42, 26, 43, 27, 27, 44, 45, 46, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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, 46, 47, 48 }, conformers { { x { { 56783, 10, -4 }, { 72619, 10, -4 }, { 3, 10, 0 }, { 53211, 10, -4 }, { 69674, 10, -4 }, { 87619, 10, -4 }, { 122619, 10, -4 }, { 72619, 10, -4 }, { 87619, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 2, 10, 0 }, { 25, 10, -1 }, { 56783, 10, -4 }, { 62619, 10, -4 }, { 59889, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 102619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 117619, 10, -4 }, { 117619, 10, -4 }, { 122619, 10, -4 }, { 132619, 10, -4 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 34675, 10, -4 }, { 42646, 10, -4 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 30369, 10, -4 }, { 219, 10, -2 }, { 19631, 10, -4 }, { 75719, 10, -4 }, { 55137, 10, -4 }, { 90719, 10, -4 }, { 104519, 10, -4 }, { 104519, 10, -4 }, { 120719, 10, -4 }, { 128819, 10, -4 }, { 132619, 10, -4 }, { 138819, 10, -4 }, { 132619, 10, -4 } }, y { { -6171, 10, -4 }, { -15444, 10, -4 }, { -3124, 10, -4 }, { 26872, 10, -4 }, { 21491, 10, -4 }, { -24105, 10, -4 }, { -32765, 10, -4 }, { 1876, 10, -4 }, { -6784, 10, -4 }, { 6876, 10, -4 }, { 11876, 10, -4 }, { 6876, 10, -4 }, { -3124, 10, -4 }, { -8124, 10, -4 }, { 6876, 10, -4 }, { 15536, 10, -4 }, { 9923, 10, -4 }, { 1876, 10, -4 }, { 19429, 10, -4 }, { -6784, 10, -4 }, { -15444, 10, -4 }, { -15444, 10, -4 }, { -24105, 10, -4 }, { -6784, 10, -4 }, { -24105, 10, -4 }, { -6784, 10, -4 }, { -15444, 10, -4 }, { -32765, 10, -4 }, { 16626, 10, -4 }, { 16626, 10, -4 }, { -12873, 10, -4 }, { -12873, 10, -4 }, { 13076, 10, -4 }, { 6876, 10, -4 }, { 676, 10, -4 }, { 18636, 10, -4 }, { 20906, 10, -4 }, { 12436, 10, -4 }, { 7245, 10, -4 }, { 32765, 10, -4 }, { -1415, 10, -4 }, { -29474, 10, -4 }, { -1415, 10, -4 }, { -1415, 10, -4 }, { -15444, 10, -4 }, { -38965, 10, -4 }, { -32765, 10, -4 }, { -26565, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 12, 12, 17, 22, 22, 23, 24, 25, 26 }, aid2 { 13, 18, 13, 17, 18, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 629, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07B38006000000000000000000000000001200000003440 0000000000004801C000001E04100800000C44A1D802338F82C006088C0221D258008308806528 19088811064CC88C263AE4B59B8671A86EC11368F9E7BAFC1ECE80000100000000000000020000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(3-methoxybenzoyl)carbamothioylamino]-5,5-dimethyl-4,7- dihydrothieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[[[[(3-methoxyphenyl)-oxomethyl]amino]-sulfanylidenemeth yl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(3-methoxybenzoyl)carbamothioylamino]-5,5-dimethyl-4,7- dihydrothieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(3-methoxybenzoyl)carbamothioylamino]-5,5-dimethyl-4,7- dihydrothieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-[(3-methoxyphenyl)carbonylcarbamothioylamino]-5,5-dimeth yl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(m-anisoylthiocarbamoylamino)-5,5-dimethyl-4,7-dihydroth ieno[2,3-c]pyran-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H20N2O5S2/c1-19(2)8-12-13(9-26-19)28-16(14(12) 17(23)24)21-18(27)20-15(22)10-5-4-6-11(7-10)25-3/h4-7H,8-9H2,1-3H3,(H,23,24)(H 2,20,21,22,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PDKBHQMDRTYQFK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 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 "420.08136409" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H20N2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "420.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC(=CC=C3)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=S)NC(=O)C3=CC(=CC=C3)OC)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 157, 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 "420.08136409" } }, 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 -1 } } }