PC-Compounds ::= { { id { id cid 70463208 }, 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, 58, 59, 60, 61, 62 }, element { 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, 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, 4, 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, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 28, 28, 29, 29 }, aid2 { 6, 46, 13, 15, 18, 21, 30, 62, 30, 7, 9, 31, 8, 32, 33, 10, 34, 35, 11, 36, 37, 12, 38, 39, 13, 40, 41, 14, 42, 43, 44, 45, 47, 48, 49, 16, 17, 18, 50, 19, 51, 20, 20, 52, 53, 22, 54, 55, 23, 24, 26, 56, 27, 57, 26, 27, 28, 58, 59, 29, 60, 30, 61 }, order { single, single, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 7, bottom 9, below 31, parity any, type tetrahedral }, planar { left 28, ltop 25, lbottom 60, right 29, rtop 30, rbottom 61, parity any, 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, 58, 59, 60, 61, 62 }, conformers { { x { { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 87162, 10, -4 }, { 83176, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 94651, 10, -4 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 2, 10, 0 } }, y { { 406, 10, -2 }, { 156, 10, -2 }, { -144, 10, -2 }, { -794, 10, -2 }, { -794, 10, -2 }, { 456, 10, -2 }, { 556, 10, -2 }, { 606, 10, -2 }, { 406, 10, -2 }, { 706, 10, -2 }, { 306, 10, -2 }, { 756, 10, -2 }, { 256, 10, -2 }, { 856, 10, -2 }, { 106, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { -44, 10, -2 }, { 106, 10, -2 }, { 6, 10, -2 }, { -194, 10, -2 }, { -294, 10, -2 }, { -344, 10, -2 }, { -344, 10, -2 }, { -494, 10, -2 }, { -444, 10, -2 }, { -444, 10, -2 }, { -594, 10, -2 }, { -644, 10, -2 }, { -744, 10, -2 }, { 394, 10, -2 }, { 61426, 10, -4 }, { 54523, 10, -4 }, { 54774, 10, -4 }, { 61677, 10, -4 }, { 46426, 10, -4 }, { 39523, 10, -4 }, { 76426, 10, -4 }, { 69523, 10, -4 }, { 24774, 10, -4 }, { 31677, 10, -4 }, { 69774, 10, -4 }, { 76677, 10, -4 }, { 31426, 10, -4 }, { 24523, 10, -4 }, { 437, 10, -2 }, { 856, 10, -2 }, { 918, 10, -2 }, { 856, 10, -2 }, { -25, 10, -2 }, { 218, 10, -2 }, { 137, 10, -2 }, { -25, 10, -2 }, { -13574, 10, -4 }, { -20477, 10, -4 }, { -313, 10, -2 }, { -313, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { -625, 10, -2 }, { -613, 10, -2 }, { -856, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 6, 15, 15, 16, 17, 18, 19, 22, 22, 23, 24, 25, 25, 28 }, aid2 { 1, 16, 17, 18, 19, 20, 20, 23, 24, 26, 27, 26, 27, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 484, 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 5 }, { 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 2 }, { 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 14 }, { 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 '00000371F07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C14A09802320E80000600880220D208000208002020 000888000608C80C372284311A827820A5C01508B987C0E0BC0E40000008000000008000001000 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 "3-[4-[[3-(4-hydroxynonoxy)phenoxy]methyl]phenyl]prop-2-eno ic 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 "3-[4-[[3-(4-hydroxynonoxy)phenoxy]methyl]phenyl]-2-propeno ic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[[3-(4-hydroxynonoxy)phenoxy]methyl]phenyl]prop-2-eno ic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[[3-(4-hydroxynonoxy)phenoxy]methyl]phenyl]prop-2-eno ic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[[3-(4-oxidanylnonoxy)phenoxy]methyl]phenyl]prop-2-en oic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[4-[[3-(4-hydroxynonoxy)phenoxy]methyl]phenyl]acrylic 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/C25H32O5/c1-2-3-4-7-22(26)8-6-17-29-23-9-5-10-24( 18-23)30-19-21-13-11-20(12-14-21)15-16-25(27)28/h5,9-16,18,22,26H,2-4,6-8,17,1 9H2,1H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VFYNZFXQGYGCIE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 57, 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 "412.22497412" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H32O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "412.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC(CCCOC1=CC(=CC=C1)OCC2=CC=C(C=C2)C=CC(=O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCC(CCCOC1=CC(=CC=C1)OCC2=CC=C(C=C2)C=CC(=O)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 { 76, 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 "412.22497412" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }