PC-Compounds ::= { { id { id cid 70271696 }, 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 }, element { o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22 }, aid2 { 5, 13, 6, 14, 23, 51, 23, 7, 11, 24, 8, 12, 25, 9, 26, 27, 10, 28, 29, 16, 30, 31, 17, 32, 33, 34, 35, 36, 37, 38, 39, 15, 18, 15, 19, 40, 41, 42, 43, 44, 45, 46, 20, 47, 20, 48, 21, 22, 49, 23, 50 }, 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, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 11, below 24, parity any, type tetrahedral }, tetrahedral { center 6, above 2, top 8, bottom 12, below 25, parity any, type tetrahedral }, planar { left 21, ltop 20, lbottom 49, right 22, rtop 50, rbottom 23, 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 }, conformers { { x { { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 80622, 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 }, { 4269, 10, -3 }, { 66592, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 42881, 10, -4 }, { 5135, 10, -3 }, { 49081, 10, -4 }, { 60201, 10, -4 }, { 57932, 10, -4 }, { 66401, 10, -4 }, { 54641, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 68671, 10, -4 }, { 71962, 10, -4 } }, y { { -131, 10, -2 }, { -131, 10, -2 }, { 369, 10, -2 }, { 369, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { -131, 10, -2 }, { -431, 10, -2 }, { -431, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { 169, 10, -2 }, { 219, 10, -2 }, { 319, 10, -2 }, { -2, 10, 0 }, { -2, 10, 0 }, { -22274, 10, -4 }, { -29177, 10, -4 }, { -29177, 10, -4 }, { -22274, 10, -4 }, { -43926, 10, -4 }, { -37023, 10, -4 }, { -37023, 10, -4 }, { -43926, 10, -4 }, { -33469, 10, -4 }, { -312, 10, -2 }, { -22731, 10, -4 }, { -22731, 10, -4 }, { -312, 10, -2 }, { -33469, 10, -4 }, { -193, 10, -2 }, { -37731, 10, -4 }, { -462, 10, -2 }, { -48469, 10, -4 }, { -48469, 10, -4 }, { -462, 10, -2 }, { -37731, 10, -4 }, { 5, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 188, 10, -2 }, { 431, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 13, 13, 14, 14, 18, 19 }, aid2 { 11, 12, 15, 18, 15, 19, 20, 20 } } } } } }, 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 { 344, 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 10 }, { 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 '00000371E07838000000000000000000000000000000000000003000 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-methylbutoxy)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(pentan-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(pentan-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(pentan-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(pentan-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-methylbutoxy)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/C19H28O4/c1-5-7-14(3)22-17-11-16(9-10-19(20)21)12 -18(13-17)23-15(4)8-6-2/h9-15H,5-8H2,1-4H3,(H,20,21)/b10-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JTIVLVHXOPNWOA-MDZDMXLPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 52, 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 "320.19875937" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H28O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(C)OC1=CC(=CC(=C1)C=CC(=O)O)OC(C)CCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(C)OC1=CC(=CC(=C1)/C=C/C(=O)O)OC(C)CCC" }, { 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 "320.19875937" } }, count { heavy-atom 23, 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 } } }