PC-Compounds ::= { { id { id cid 57823090 }, 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 }, element { s, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 4, 7, 8, 28, 10, 23, 13, 17, 24, 20, 49, 20, 10, 11, 29, 30, 20, 31, 14, 15, 13, 16, 32, 33, 34, 35, 18, 36, 19, 37, 21, 22, 18, 19, 38, 39, 25, 40, 26, 41, 27, 42, 43, 25, 26, 44, 45, 46, 47, 48, 50, 51, 52 }, order { single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 20, bottom 9, below 31, 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 }, conformers { { x { { 89282, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 84282, 10, -4 }, { 94282, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 3732, 10, -3 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 23291, 10, -4 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 } }, y { { 5067, 10, -3 }, { -4433, 10, -3 }, { -933, 10, -3 }, { 4567, 10, -3 }, { -5433, 10, -3 }, { -3933, 10, -3 }, { 5933, 10, -3 }, { 4201, 10, -3 }, { -2933, 10, -3 }, { -3933, 10, -3 }, { -2433, 10, -3 }, { 567, 10, -3 }, { 67, 10, -3 }, { -1433, 10, -3 }, { -2933, 10, -3 }, { 1567, 10, -3 }, { -1433, 10, -3 }, { -933, 10, -3 }, { -2433, 10, -3 }, { -4433, 10, -3 }, { 2067, 10, -3 }, { 2067, 10, -3 }, { -5433, 10, -3 }, { 3567, 10, -3 }, { 3067, 10, -3 }, { 3067, 10, -3 }, { -5933, 10, -3 }, { 5567, 10, -3 }, { -23504, 10, -4 }, { -30407, 10, -4 }, { -4553, 10, -3 }, { -156, 10, -4 }, { 6746, 10, -4 }, { 6496, 10, -4 }, { -407, 10, -4 }, { -1123, 10, -3 }, { -3553, 10, -3 }, { -313, 10, -3 }, { -2743, 10, -3 }, { 1757, 10, -3 }, { 1757, 10, -3 }, { -53254, 10, -4 }, { -60156, 10, -4 }, { 3377, 10, -3 }, { 3377, 10, -3 }, { -647, 10, -2 }, { -6243, 10, -3 }, { -53961, 10, -4 }, { -5743, 10, -3 }, { 503, 10, -2 }, { 5877, 10, -3 }, { 61039, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 11, 11, 14, 15, 16, 16, 17, 17, 21, 22, 24, 24 }, aid2 { 2, 14, 15, 18, 19, 21, 22, 18, 19, 25, 26, 25, 26 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 556, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07838004000000000000000000000000000000000003060 00000000000000014000001A04000800000C14A09802B20E80000602880220D208720208002020 000888014608880D263284311E827820A4C0110BA80788C8A08E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]ph enyl]propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]ph enyl]propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)et hoxy]phenyl]propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]ph enyl]propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]ph enyl]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-ethoxy-3-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]ph enyl]propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H24O7S/c1-3-25-19(20(21)22)14-16-6-8-17(9-7-16 )26-13-12-15-4-10-18(11-5-15)27-28(2,23)24/h4-11,19H,3,12-14H2,1-2H3,(H,21,22) /t19-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CXGTZJYQWSUFET-LJQANCHMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 35, 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 "408.12427427" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H24O7S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCO[C@H](CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 108, 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 "408.12427427" } }, count { heavy-atom 28, 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 -1 } } }