PC-Compounds ::= { { id { id cid 8030365 }, 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, o, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 16, 21, 8, 17, 22, 23, 45, 23, 14, 15, 22, 21, 22, 44, 9, 19, 20, 10, 24, 25, 16, 18, 12, 13, 26, 27, 14, 28, 29, 15, 30, 31, 32, 33, 34, 35, 17, 36, 37, 21, 23, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, single, single, double, 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, single, single, single, single, single, double, 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 { { 56783, 10, -4 }, { 3, 10, 0 }, { 72619, 10, -4 }, { 53211, 10, -4 }, { 69674, 10, -4 }, { 87619, 10, -4 }, { 72619, 10, -4 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 107619, 10, -4 }, { 102619, 10, -4 }, { 102619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 56783, 10, -4 }, { 2, 10, 0 }, { 25, 10, -1 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 59889, 10, -4 }, { 42646, 10, -4 }, { 34675, 10, -4 }, { 112368, 10, -4 }, { 112368, 10, -4 }, { 101542, 10, -4 }, { 108445, 10, -4 }, { 108445, 10, -4 }, { 101542, 10, -4 }, { 86793, 10, -4 }, { 93695, 10, -4 }, { 93695, 10, -4 }, { 86793, 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 } }, y { { -14832, 10, -4 }, { -11784, 10, -4 }, { -24105, 10, -4 }, { 18211, 10, -4 }, { 12831, 10, -4 }, { -15444, 10, -4 }, { -6784, 10, -4 }, { -1784, 10, -4 }, { 3216, 10, -4 }, { -1784, 10, -4 }, { -15444, 10, -4 }, { -24105, 10, -4 }, { -6784, 10, -4 }, { -24105, 10, -4 }, { -6784, 10, -4 }, { -11784, 10, -4 }, { -16784, 10, -4 }, { 1263, 10, -4 }, { -1784, 10, -4 }, { 6876, 10, -4 }, { -6784, 10, -4 }, { -15444, 10, -4 }, { 10768, 10, -4 }, { 7965, 10, -4 }, { 7965, 10, -4 }, { -1943, 10, -3 }, { -11459, 10, -4 }, { -3021, 10, -3 }, { -26225, 10, -4 }, { -4664, 10, -4 }, { -678, 10, -4 }, { -26225, 10, -4 }, { -3021, 10, -3 }, { -678, 10, -4 }, { -4664, 10, -4 }, { -21534, 10, -4 }, { -21534, 10, -4 }, { 4416, 10, -4 }, { -1784, 10, -4 }, { -7984, 10, -4 }, { 9976, 10, -4 }, { 12246, 10, -4 }, { 3776, 10, -4 }, { -1415, 10, -4 }, { 24105, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 10, 10, 18 }, aid2 { 16, 21, 16, 18, 21 } } } } } }, 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 { 479, 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 5 }, { 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 2 }, { 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 2 }, { 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 '00000371E07B38004000000000000000000000000001200000002C48 00000000000048018000001E04100800000C44E1D806038983C006088C0200D058008300806508 19008811084CC888263AE0B4998651886EC603E8F967987C1E4E80000000000000000000000000 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 "5,5-dimethyl-2-(piperidine-1-carbonylamino)-4,7-dihydrothi eno[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 "5,5-dimethyl-2-[[oxo(1-piperidinyl)methyl]amino]-4,7-dihyd rothieno[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 "5,5-dimethyl-2-(piperidine-1-carbonylamino)-4,7-dihydrothi eno[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 "5,5-dimethyl-2-(piperidine-1-carbonylamino)-4,7-dihydrothi eno[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 "5,5-dimethyl-2-(piperidin-1-ylcarbonylamino)-4,7-dihydroth ieno[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 "5,5-dimethyl-2-(piperidine-1-carbonylamino)-4,7-dihydrothi eno[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/C16H22N2O4S/c1-16(2)8-10-11(9-22-16)23-13(12(10)1 4(19)20)17-15(21)18-6-4-3-5-7-18/h3-9H2,1-2H3,(H,17,21)(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ORAGSMLQGSXAPA-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 { 24, 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 "338.13002836" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H22N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "338.4" }, { 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(=O)N3CCCCC3)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(=O)N3CCCCC3)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 { 107, 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 "338.13002836" } }, count { heavy-atom 23, 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 } } }