PC-Compounds ::= { { id { id cid 2936814 }, 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, 49 }, element { s, o, o, o, o, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 11, 16, 7, 12, 17, 19, 17, 18, 16, 18, 39, 8, 9, 27, 10, 28, 29, 14, 15, 30, 11, 13, 12, 31, 32, 16, 17, 33, 34, 35, 36, 37, 38, 20, 21, 40, 41, 22, 23, 42, 43, 44, 24, 45, 25, 46, 26, 47, 26, 48, 49 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 2, top 8, bottom 9, below 27, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 64103, 10, -4 }, { 3732, 10, -3 }, { 60531, 10, -4 }, { 76995, 10, -4 }, { 79939, 10, -4 }, { 79939, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 64103, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 69939, 10, -4 }, { 6721, 10, -3 }, { 84939, 10, -4 }, { 63638, 10, -4 }, { 94939, 10, -4 }, { 5696, 10, -3 }, { 99939, 10, -4 }, { 99939, 10, -4 }, { 109939, 10, -4 }, { 109939, 10, -4 }, { 114939, 10, -4 }, { 4269, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 2866, 10, -3 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 83039, 10, -4 }, { 69107, 10, -4 }, { 67464, 10, -4 }, { 61574, 10, -4 }, { 52819, 10, -4 }, { 52345, 10, -4 }, { 96839, 10, -4 }, { 96839, 10, -4 }, { 113039, 10, -4 }, { 113039, 10, -4 }, { 121139, 10, -4 } }, y { { -20359, 10, -4 }, { -17312, 10, -4 }, { 12684, 10, -4 }, { 7303, 10, -4 }, { -29632, 10, -4 }, { -12312, 10, -4 }, { -7312, 10, -4 }, { -2312, 10, -4 }, { -2312, 10, -4 }, { -7312, 10, -4 }, { -17312, 10, -4 }, { -22312, 10, -4 }, { -4264, 10, -4 }, { -7312, 10, -4 }, { 7688, 10, -4 }, { -12312, 10, -4 }, { 5241, 10, -4 }, { -20972, 10, -4 }, { 22189, 10, -4 }, { -20972, 10, -4 }, { 29632, 10, -4 }, { -12312, 10, -4 }, { -29632, 10, -4 }, { -12312, 10, -4 }, { -29632, 10, -4 }, { -20972, 10, -4 }, { -10412, 10, -4 }, { 2438, 10, -4 }, { 2438, 10, -4 }, { -8512, 10, -4 }, { -27061, 10, -4 }, { -27061, 10, -4 }, { -1942, 10, -4 }, { -10412, 10, -4 }, { -12681, 10, -4 }, { 7688, 10, -4 }, { 13888, 10, -4 }, { 7688, 10, -4 }, { -6942, 10, -4 }, { 19269, 10, -4 }, { 27068, 10, -4 }, { 33773, 10, -4 }, { 34247, 10, -4 }, { 25492, 10, -4 }, { -6942, 10, -4 }, { -35002, 10, -4 }, { -6942, 10, -4 }, { -35002, 10, -4 }, { -20972, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 10, 10, 13, 20, 20, 22, 23, 24, 25 }, aid2 { 11, 16, 9, 11, 13, 16, 22, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 506, 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 1 }, { 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 6 }, { 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 '00000371E07A38004000000000000000000000000001200000003440 0000000000004801C000001E04100000000D14A1D802328982C004088C0221D258008300806508 19088811004CC808263AE0B59986318866C401E8E9C798FC6ECE80000000000000000000000000 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 "ethyl 2-benzamido-5-isopropyl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate" }, { 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-benzamido-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyra n-3-carboxylic acid ethyl ester" }, { 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 "ethyl 2-benzamido-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxyl ate" }, { 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 "ethyl 2-benzamido-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate" }, { 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 "ethyl 2-benzamido-5-propan-2-yl-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate" }, { 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-benzamido-5-isopropyl-5,7-dihydro-4H-thieno[2,3-c]pyran- 3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23NO4S/c1-4-24-20(23)17-14-10-15(12(2)3)25-11 -16(14)26-19(17)21-18(22)13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UYICLJRDPBAFAM-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 { 47, 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 "373.13477939" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23NO4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC2=C1CC(OC2)C(C)C)NC(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=C(SC2=C1CC(OC2)C(C)C)NC(=O)C3=CC=CC=C3" }, { 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 { 929, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.13477939" } }, count { heavy-atom 26, 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 -1 } } }