PC-Compounds ::= { { id { id cid 24818332 }, 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, 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, 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, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31 }, aid2 { 11, 27, 10, 30, 16, 17, 14, 32, 56, 32, 9, 10, 11, 9, 12, 14, 33, 13, 34, 35, 13, 36, 37, 19, 18, 20, 22, 18, 23, 21, 38, 39, 40, 20, 41, 42, 25, 26, 24, 43, 24, 44, 45, 28, 46, 29, 47, 32, 48, 49, 31, 50, 31, 51, 52, 53, 54, 55 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 14, lbottom 41, right 20, rtop 42, rbottom 15, parity opposite, type planar } }, 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 { { 5135, 10, -3 }, { 77331, 10, -4 }, { 120632, 10, -4 }, { 68671, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 129292, 10, -4 }, { 103312, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 137953, 10, -4 }, { 94651, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 137953, 10, -4 }, { 146613, 10, -4 }, { 4269, 10, -3 }, { 146613, 10, -4 }, { 155273, 10, -4 }, { 85991, 10, -4 }, { 155273, 10, -4 }, { 3403, 10, -3 }, { 63301, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 9136, 10, -3 }, { 9136, 10, -3 }, { 133278, 10, -4 }, { 125307, 10, -4 }, { 103312, 10, -4 }, { 9136, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 117341, 10, -4 }, { 103312, 10, -4 }, { 132583, 10, -4 }, { 146613, 10, -4 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 146613, 10, -4 }, { 160643, 10, -4 }, { 82891, 10, -4 }, { 9136, 10, -3 }, { 89091, 10, -4 }, { 160643, 10, -4 }, { 2, 10, 0 } }, y { { -2, 10, 0 }, { -35, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { -25, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { -4, 10, 0 }, { 1, 10, 0 }, { -2, 10, 0 }, { -69, 10, -2 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -69, 10, -2 }, { -231, 10, -2 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 138, 10, -2 }, { 69, 10, -2 }, { 231, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 462, 10, -2 }, { 69, 10, -2 }, { 312, 10, -2 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -12, 10, -2 }, { 231, 10, -2 }, { -45369, 10, -4 }, { -431, 10, -2 }, { -34631, 10, -4 }, { 69, 10, -2 }, { -219, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 12, 15, 15, 16, 16, 21, 21, 22, 23, 25, 26, 28, 29 }, aid2 { 9, 10, 9, 12, 13, 13, 18, 22, 18, 23, 25, 26, 24, 24, 28, 29, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 615, 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 "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value ival 11 }, { 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 "2021.10.14" }, value binary '00000371E07838004000000000000000000000000000000000003060 C0000000000000015000001A04000800000C04A4D802B20E800006088802A0D208000208002420 100888010608C80C2632A4351A823920A4C01128A98788CCF0CE20000300000800004000060000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[5-[(E)-3-(3-benzyloxyphenyl)prop-2-enoyl]-2-methoxy-ph enyl]methylsulfanyl]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[2-methoxy-5-[(E)-1-oxo-3-(3-phenylmethoxyphenyl)prop-2 -enyl]phenyl]methylthio]acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[2-methoxy-5-[(E)-3-(3-phenylmethoxyphenyl)prop- 2-enoyl]phenyl]methylsulfanyl]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[2-methoxy-5-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl ]phenyl]methylsulfanyl]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[2-methoxy-5-[(E)-3-(3-phenylmethoxyphenyl)prop-2-enoyl ]phenyl]methylsulfanyl]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[5-[(E)-3-(3-benzoxyphenyl)acryloyl]-2-methoxy-benzyl]t hio]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H24O5S/c1-30-25-13-11-21(15-22(25)17-32-18-26( 28)29)24(27)12-10-19-8-5-9-23(14-19)31-16-20-6-3-2-4-7-20/h2-15H,16-18H2,1H3,( H,28,29)/b12-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ARMMUHBKBQDJQN-ZRDIBKRKSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 52, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "448.13444504" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H24O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "448.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)C(=O)C=CC2=CC(=CC=C2)OCC3=CC=CC=C3)CSCC(=O )O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)OCC3=CC=CC=C3)CSCC( =O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 981, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "448.13444504" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }