PC-Compound ::= { id { id cid 126639 }, 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 }, element { s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22 }, aid2 { 9, 10, 15, 21, 23, 47, 23, 6, 9, 24, 25, 11, 26, 27, 8, 10, 28, 29, 12, 30, 31, 13, 14, 15, 32, 33, 16, 34, 35, 14, 36, 37, 38, 39, 17, 18, 19, 40, 20, 41, 22, 42, 22, 43, 23, 44, 45, 46 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 46, 47 }, conformers { { x { { 55116, 10, -4 }, { 103399, 10, -4 }, { 1251, 10, -2 }, { 123289, 10, -4 }, { 71753, 10, -4 }, { 77631, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 61808, 10, -4 }, { 45981, 10, -4 }, { 87576, 10, -4 }, { 2866, 10, -3 }, { 56808, 10, -4 }, { 47026, 10, -4 }, { 93454, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 109277, 10, -4 }, { 2866, 10, -3 }, { 119222, 10, -4 }, { 70044, 10, -4 }, { 77325, 10, -4 }, { 7934, 10, -3 }, { 72058, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 85867, 10, -4 }, { 93148, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 59329, 10, -4 }, { 42419, 10, -4 }, { 95163, 10, -4 }, { 87881, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 110986, 10, -4 }, { 103704, 10, -4 }, { 2866, 10, -3 }, { 131266, 10, -4 } }, y { { 5161, 10, -4 }, { 25637, 10, -4 }, { 40772, 10, -4 }, { 23546, 10, -4 }, { 11547, 10, -4 }, { 19637, 10, -4 }, { 4228, 10, -4 }, { -5772, 10, -4 }, { 12592, 10, -4 }, { 9228, 10, -4 }, { 18592, 10, -4 }, { -10772, 10, -4 }, { 21252, 10, -4 }, { 19173, 10, -4 }, { 26682, 10, -4 }, { -20772, 10, -4 }, { -25772, 10, -4 }, { -25772, 10, -4 }, { -35772, 10, -4 }, { -35772, 10, -4 }, { 33727, 10, -4 }, { -40772, 10, -4 }, { 32682, 10, -4 }, { 5587, 10, -4 }, { 8829, 10, -4 }, { 25597, 10, -4 }, { 22355, 10, -4 }, { 10054, 10, -4 }, { 3152, 10, -4 }, { -11598, 10, -4 }, { -4695, 10, -4 }, { 12632, 10, -4 }, { 15874, 10, -4 }, { -4946, 10, -4 }, { -11848, 10, -4 }, { 26916, 10, -4 }, { 23322, 10, -4 }, { 32642, 10, -4 }, { 294, 10, -2 }, { -22672, 10, -4 }, { -22672, 10, -4 }, { -38872, 10, -4 }, { -38872, 10, -4 }, { 39687, 10, -4 }, { 36445, 10, -4 }, { -46972, 10, -4 }, { 40124, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 10, 13, 16, 16, 17, 18, 19, 20 }, aid2 { 9, 10, 13, 14, 14, 17, 18, 19, 20, 22, 22 } } } } } }, 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 { 329, 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 11 }, { 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 '00000371E0783000400000000000000000000000000120000000300000 00000000000001C000001A04000800000C00A0D8023009800006088C0220D20802030080200810 488818400088092022A011148220002480002B880780C0E00E0000000000000000000000000000 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 "2-[4-[5-(3-phenylpropyl)-2-thienyl]butoxy]acetic acid" }, { 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-[4-[5-(3-phenylpropyl)-2-thiophenyl]butoxy]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butoxy]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[4-[5-(3-phenylpropyl)thiophen-2-yl]butoxy]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "2-[4-[5-(3-phenylpropyl)-2-thienyl]butoxy]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C19H24O3S/c20-19(21)15-22-14-5-4-10-17-12-13-18(23- 17)11-6-9-16-7-2-1-3-8-16/h1-3,7-8,12-13H,4-6,9-11,14-15H2,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "GJCFOZVWBUJKNH-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 { 47, 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 { 332144616, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C19H24O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 33245706, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)CCCC2=CC=C(S2)CCCCOCC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "C1=CC=C(C=C1)CCCC2=CC=C(S2)CCCCOCC(=O)O" }, { 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 { 748, 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 { 332144616, 10, -6 } } }, 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 } }