PC-Compound ::= { id { id cid 4453352 }, 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 }, element { s, o, o, o, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 15, 15, 15, 15, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 14, 16, 22, 16, 17, 14, 17, 35, 7, 8, 13, 24, 9, 25, 26, 11, 27, 28, 10, 29, 30, 11, 12, 14, 16, 31, 32, 33, 17, 18, 19, 34, 21, 38, 39, 20, 36, 37, 41, 42, 43, 40, 44, 45, 23, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 13, below 24, 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, 50 }, conformers { { x { { 55443, 10, -4 }, { 51871, 10, -4 }, { 68335, 10, -4 }, { 71279, 10, -4 }, { 71279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 2, 10, 0 }, { 61279, 10, -4 }, { 86279, 10, -4 }, { 5855, 10, -3 }, { 76279, 10, -4 }, { 91279, 10, -4 }, { 91279, 10, -4 }, { 101279, 10, -4 }, { 101279, 10, -4 }, { 54978, 10, -4 }, { 48299, 10, -4 }, { 23291, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 83179, 10, -4 }, { 74379, 10, -4 }, { 92356, 10, -4 }, { 85453, 10, -4 }, { 85453, 10, -4 }, { 92356, 10, -4 }, { 101279, 10, -4 }, { 101279, 10, -4 }, { 107479, 10, -4 }, { 101279, 10, -4 }, { 107479, 10, -4 }, { 101279, 10, -4 }, { 60447, 10, -4 }, { 58803, 10, -4 }, { 52914, 10, -4 }, { 44159, 10, -4 }, { 43685, 10, -4 } }, y { { -20359, 10, -4 }, { 12684, 10, -4 }, { 7303, 10, -4 }, { -29632, 10, -4 }, { -12312, 10, -4 }, { -17312, 10, -4 }, { -7312, 10, -4 }, { -22312, 10, -4 }, { -2312, 10, -4 }, { -7312, 10, -4 }, { -17312, 10, -4 }, { -4264, 10, -4 }, { -22312, 10, -4 }, { -12312, 10, -4 }, { -20972, 10, -4 }, { 5241, 10, -4 }, { -20972, 10, -4 }, { -29632, 10, -4 }, { -12312, 10, -4 }, { -12312, 10, -4 }, { -29632, 10, -4 }, { 22189, 10, -4 }, { 29632, 10, -4 }, { -14212, 10, -4 }, { -1486, 10, -4 }, { -8388, 10, -4 }, { -27061, 10, -4 }, { -27061, 10, -4 }, { 2438, 10, -4 }, { 2438, 10, -4 }, { -16942, 10, -4 }, { -25412, 10, -4 }, { -27681, 10, -4 }, { -26341, 10, -4 }, { -6942, 10, -4 }, { -6206, 10, -4 }, { -10191, 10, -4 }, { -31753, 10, -4 }, { -35738, 10, -4 }, { -35832, 10, -4 }, { -18512, 10, -4 }, { -12312, 10, -4 }, { -6112, 10, -4 }, { -29632, 10, -4 }, { -23432, 10, -4 }, { 19269, 10, -4 }, { 27068, 10, -4 }, { 33773, 10, -4 }, { 34247, 10, -4 }, { 25492, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 10, 10, 12 }, aid2 { 11, 14, 13, 11, 12, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 425, 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 4 }, { 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 1 }, { 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 '00000371E07A3000400000000000000000000000000120000000300000 000000000048018000001E04100000000D00A1D802028982C004088C0201D05800830080650819 008811004CC808263AE0B49986118866D401E8E94798C8E08E8000000000000000800001000008 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 "ethyl 2-(2-ethylbutanoylamino)-6-methyl-4,5,6,7-tetrahydrobenzothiophene-3-carboxyl ate" }, { 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 "2-[(2-ethyl-1-oxobutyl)amino]-6-methyl-4,5,6,7-tetrahydro-1- benzothiophene-3-carboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 2-(2-ethylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbo xylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "ethyl 2-(2-ethylbutanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbo xylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-(2-ethylbutanoylamino)-6-methyl-4,5,6,7-tetrahydrobenzothi ophene-3-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C18H27NO3S/c1-5-12(6-2)16(20)19-17-15(18(21)22-7-3) 13-9-8-11(4)10-14(13)23-17/h11-12H,5-10H2,1-4H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "MFBIHHKSODRBQO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 53, 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 { 337171165, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C18H27NO3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 33747688, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC(CC)C(=O)NC1=C(C2=C(S1)CC(CC2)C)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCC(CC)C(=O)NC1=C(C2=C(S1)CC(CC2)C)C(=O)OCC" }, { 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 { 836, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 337171165, 10, -6 } } }, count { heavy-atom 23, 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 7 } }