PC-Compound ::= { id { id cid 34253629 }, 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, 50, 51, 52, 53, 54, 55, 56 }, 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, 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, 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, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 18, 20, 9, 14, 19, 21, 19, 23, 16, 20, 43, 20, 23, 46, 10, 11, 15, 12, 31, 32, 17, 33, 34, 13, 14, 16, 35, 36, 37, 38, 39, 18, 40, 41, 42, 19, 22, 44, 45, 24, 47, 48, 25, 49, 50, 51, 26, 27, 28, 52, 29, 53, 30, 54, 30, 55, 56 }, 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, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 3, top 11, bottom 10, below 15, parity counterclockwise, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 61783, 10, -4 }, { 48426, 10, -4 }, { 35, 10, -1 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 44854, 10, -4 }, { 64889, 10, -4 }, { 61318, 10, -4 }, { 35, 10, -1 }, { 4366, 10, -3 }, { 25, 10, -1 }, { 5232, 10, -3 }, { 5232, 10, -3 }, { 4366, 10, -3 }, { 3, 10, 0 }, { 61783, 10, -4 }, { 2, 10, 0 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 58211, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 54639, 10, -4 }, { 107619, 10, -4 }, { 57746, 10, -4 }, { 67531, 10, -4 }, { 51067, 10, -4 }, { 70637, 10, -4 }, { 54174, 10, -4 }, { 63959, 10, -4 }, { 39675, 10, -4 }, { 47646, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 47646, 10, -4 }, { 39675, 10, -4 }, { 24631, 10, -4 }, { 269, 10, -2 }, { 35369, 10, -4 }, { 25369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 70956, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 67384, 10, -4 }, { 91793, 10, -4 }, { 98695, 10, -4 }, { 107619, 10, -4 }, { 113819, 10, -4 }, { 107619, 10, -4 }, { 71671, 10, -4 }, { 45, 10, -1 }, { 76704, 10, -4 }, { 50033, 10, -4 }, { 65885, 10, -4 } }, y { { -34617, 10, -4 }, { -3636, 10, -4 }, { -21569, 10, -4 }, { -3523, 10, -3 }, { -17909, 10, -4 }, { 13312, 10, -4 }, { -9017, 10, -4 }, { 7931, 10, -4 }, { -31569, 10, -4 }, { -36569, 10, -4 }, { -31569, 10, -4 }, { -31569, 10, -4 }, { -21569, 10, -4 }, { -16569, 10, -4 }, { -4023, 10, -3 }, { -18522, 10, -4 }, { -22909, 10, -4 }, { -26569, 10, -4 }, { -26569, 10, -4 }, { -1574, 10, -4 }, { -3523, 10, -3 }, { -4389, 10, -3 }, { 15374, 10, -4 }, { -4389, 10, -3 }, { 2488, 10, -3 }, { 26942, 10, -4 }, { 32322, 10, -4 }, { 36447, 10, -4 }, { 41828, 10, -4 }, { 4389, 10, -3 }, { -41319, 10, -4 }, { -41319, 10, -4 }, { -3369, 10, -3 }, { -37675, 10, -4 }, { -1182, 10, -3 }, { -1182, 10, -3 }, { -3713, 10, -3 }, { -45599, 10, -4 }, { -4333, 10, -3 }, { -19809, 10, -4 }, { -1754, 10, -3 }, { -26009, 10, -4 }, { -7738, 10, -4 }, { -33109, 10, -4 }, { -29124, 10, -4 }, { 921, 10, -3 }, { -4601, 10, -3 }, { -49996, 10, -4 }, { -5009, 10, -3 }, { -4389, 10, -3 }, { -3769, 10, -3 }, { 22327, 10, -4 }, { 31044, 10, -4 }, { 37726, 10, -4 }, { 46442, 10, -4 }, { 49783, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 12, 13, 16, 25, 25, 26, 27, 28, 29 }, aid2 { 12, 18, 15, 13, 16, 18, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 641, 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 6 }, { 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 2 }, { 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 7 }, { 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 '00000371E07B3800600000000000000000000000000120000000344000 00000000004801C000001E04100000000C4CA1D80233C982C004088C0225D25800830080250819 088815004CC888263AE0B59986318C6EC10368E9E798FCFB8E0000000000000000000000000000 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 "propyl (6S)-3-(benzoylcarbamothioylamino)-6-ethyl-6-methyl-4,7-dihydrothieno[3,2-c]p yran-2-carboxylate" }, { 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 "(6S)-3-[[benzamido(sulfanylidene)methyl]amino]-6-ethyl-6-met hyl-4,7-dihydrothieno[3,2-c]pyran-2-carboxylic acid propyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "propyl (6S)-3-(benzoylcarbamothioylamino)-6-ethyl-6-methyl-4,7-dihydrothieno[3,2-c]p yran-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "propyl (6S)-6-ethyl-6-methyl-3-(phenylcarbonylcarbamothioylamino)-4,7-dihydrothieno[ 3,2-c]pyran-2-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "(6S)-3-(benzoylthiocarbamoylamino)-6-ethyl-6-methyl-4,7-dihy drothieno[3,2-c]pyran-2-carboxylic acid propyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C22H26N2O4S2/c1-4-11-27-20(26)18-17(15-13-28-22(3,5 -2)12-16(15)30-18)23-21(29)24-19(25)14-9-7-6-8-10-14/h6-10H,4-5,11-13H2,1-3H3, (H2,23,24,25,29)/t22-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "XOUUMQFFNNKDLI-QFIPXVFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 51, 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 { 446133399, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C22H26N2O4S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 44658284, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCOC(=O)C1=C(C2=C(S1)CC(OC2)(C)CC)NC(=S)NC(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCOC(=O)C1=C(C2=C(S1)C[C@](OC2)(C)CC)NC(=S)NC(=O)C3=CC=CC=C3" }, { 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 { 137, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 446133399, 10, -6 } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 21 } }