PC-Compounds ::= { { id { id cid 70484899 }, 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 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 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, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24 }, aid2 { 25, 61, 25, 4, 5, 26, 27, 6, 28, 29, 7, 30, 31, 8, 32, 33, 9, 34, 35, 10, 36, 37, 11, 38, 39, 12, 40, 41, 13, 42, 43, 14, 44, 45, 18, 46, 47, 48, 49, 16, 17, 50, 51, 24, 25, 52, 20, 21, 19, 53, 22, 23, 22, 54, 23, 55, 56, 57, 58, 59, 60 }, order { 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, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 15, top 24, bottom 25, below 52, parity any, type tetrahedral }, planar { left 13, ltop 11, lbottom 46, right 18, rtop 19, rbottom 53, parity same, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 106603, 10, -4 }, { 71962, 10, -4 }, { 115263, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 54641, 10, -4 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 141244, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 119248, 10, -4 }, { 111278, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 119938, 10, -4 }, { 127908, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 136569, 10, -4 }, { 128598, 10, -4 }, { 45981, 10, -4 }, { 138144, 10, -4 }, { 146613, 10, -4 }, { 144344, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2866, 10, -3 }, { 31951, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 2, 10, 0 } }, y { { -325, 10, -2 }, { -325, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 2275, 10, -3 }, { 2275, 10, -3 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 2275, 10, -3 }, { 2275, 10, -3 }, { 2275, 10, -3 }, { 2275, 10, -3 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 2275, 10, -3 }, { 2275, 10, -3 }, { 2275, 10, -3 }, { 2275, 10, -3 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 387, 10, -2 }, { 22131, 10, -4 }, { 244, 10, -2 }, { 32869, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -113, 10, -2 }, { 306, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { -7131, 10, -4 }, { -94, 10, -2 }, { -17869, 10, -4 }, { -387, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 16, 17, 17, 19, 19, 20, 21 }, aid2 { 24, 20, 21, 22, 23, 22, 23 } } } } } }, 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 { 353, 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 2 }, { 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 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 '00000371F07830000000000000000000000000000000000000003000 00000000000000010000001A00000800000D00809800320880000200880220D208000200002000 0008880100008808203280111080600024800008880788C8E08E40000000000000008000000000 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 "2-methyl-3-[4-[(Z)-tridec-1-enyl]phenyl]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 "2-methyl-3-[4-[(Z)-tridec-1-enyl]phenyl]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 "2-methyl-3-[4-[(Z)-tridec-1-enyl]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 "2-methyl-3-[4-[(Z)-tridec-1-enyl]phenyl]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 "2-methyl-3-[4-[(Z)-tridec-1-enyl]phenyl]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 "2-methyl-3-[4-[(Z)-tridec-1-enyl]phenyl]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/C23H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-21-15-17 -22(18-16-21)19-20(2)23(24)25/h13-18,20H,3-12,19H2,1-2H3,(H,24,25)/b14-13-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UQVUDAVWYBGYFW-YPKPFQOOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 86, 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 "344.271530387" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H36O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCC=CC1=CC=C(C=C1)CC(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 "CCCCCCCCCCC/C=C\C1=CC=C(C=C1)CC(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 { 373, 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 "344.271530387" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }