PC-Compounds ::= { { id { id cid 70271973 }, 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, 57 }, element { 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 7, 15, 8, 16, 25, 57, 25, 7, 9, 26, 27, 8, 10, 28, 29, 13, 30, 14, 31, 11, 32, 33, 12, 34, 35, 18, 36, 37, 19, 38, 39, 40, 41, 42, 43, 44, 45, 17, 20, 17, 21, 46, 47, 48, 49, 50, 51, 52, 22, 53, 22, 54, 23, 24, 55, 25, 56 }, order { single, single, single, single, single, 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, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 5, bottom 13, below 30, parity any, type tetrahedral }, tetrahedral { center 8, above 2, top 6, bottom 14, below 31, parity any, type tetrahedral }, planar { left 23, ltop 22, lbottom 55, right 24, rtop 56, rbottom 25, 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, 57 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 4269, 10, -3 }, { 66592, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 60201, 10, -4 }, { 57932, 10, -4 }, { 66401, 10, -4 }, { 54641, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 83082, 10, -4 }, { 89282, 10, -4 }, { 95482, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 68671, 10, -4 }, { 71962, 10, -4 } }, y { { -81, 10, -2 }, { -81, 10, -2 }, { 419, 10, -2 }, { 419, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -181, 10, -2 }, { -181, 10, -2 }, { -331, 10, -2 }, { -331, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -31, 10, -2 }, { -31, 10, -2 }, { -81, 10, -2 }, { -481, 10, -2 }, { -481, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { 119, 10, -2 }, { 219, 10, -2 }, { 269, 10, -2 }, { 369, 10, -2 }, { -17274, 10, -4 }, { -24177, 10, -4 }, { -24177, 10, -4 }, { -17274, 10, -4 }, { -15, 10, -1 }, { -15, 10, -1 }, { -38926, 10, -4 }, { -32023, 10, -4 }, { -32023, 10, -4 }, { -38926, 10, -4 }, { -32274, 10, -4 }, { -39177, 10, -4 }, { -39177, 10, -4 }, { -32274, 10, -4 }, { -28469, 10, -4 }, { -262, 10, -2 }, { -17731, 10, -4 }, { -17731, 10, -4 }, { -262, 10, -2 }, { -28469, 10, -4 }, { -143, 10, -2 }, { -481, 10, -2 }, { -543, 10, -2 }, { -481, 10, -2 }, { -481, 10, -2 }, { -543, 10, -2 }, { -481, 10, -2 }, { 1, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 238, 10, -2 }, { 481, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 15, 15, 16, 16, 20, 21 }, aid2 { 13, 14, 17, 20, 17, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 369, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 12 }, { 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 "2021.05.07" }, value binary '00000371F07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000C14A09802320E80000600880220D208000208002020 000888000608C80C272284311A823820A5C01508B98780E01C0E00000108000000000000021000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-[3,5-bis(1-methylpentoxy)phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-[3,5-di(hexan-2-yloxy)phenyl]-2-propenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-[3,5-di(hexan-2-yloxy)phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-[3,5-di(hexan-2-yloxy)phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-[3,5-di(hexan-2-yloxy)phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(E)-3-[3,5-bis(1-methylpentoxy)phenyl]acrylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H32O4/c1-5-7-9-16(3)24-19-13-18(11-12-21(22)23 )14-20(15-19)25-17(4)10-8-6-2/h11-17H,5-10H2,1-4H3,(H,22,23)/b12-11+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DDJIUVOFDYHGAI-VAWYXSNFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 63, 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 "348.23005950" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H32O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(C)OC1=CC(=CC(=C1)C=CC(=O)O)OC(C)CCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCC(C)OC1=CC(=CC(=C1)/C=C/C(=O)O)OC(C)CCCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 558, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.23005950" } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }