PC-Compounds ::= { { id { id cid 71245412 }, 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 }, element { 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, 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, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 16, 49, 16, 4, 5, 22, 23, 6, 24, 25, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 11, 34, 35, 12, 36, 37, 13, 38, 39, 40, 41, 14, 16, 15, 42, 43, 17, 18, 19, 44, 20, 45, 21, 46, 21, 47, 48 }, 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, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 11, ltop 9, lbottom 38, right 13, rtop 14, rbottom 16, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 106603, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 45981, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 45981, 10, -4 }, { 127023, 10, -4 }, { 129292, 10, -4 }, { 120823, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 } }, y { { 219, 10, -2 }, { 219, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { 19, 10, -2 }, { -81, 10, -2 }, { 169, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -281, 10, -2 }, { -2849, 10, -4 }, { -2849, 10, -4 }, { 1165, 10, -3 }, { 1165, 10, -3 }, { 1165, 10, -3 }, { 1165, 10, -3 }, { -2849, 10, -4 }, { -2849, 10, -4 }, { -2849, 10, -4 }, { -2849, 10, -4 }, { 1165, 10, -3 }, { 1165, 10, -3 }, { 1165, 10, -3 }, { 1165, 10, -3 }, { -2849, 10, -4 }, { -2849, 10, -4 }, { -43, 10, -2 }, { 1531, 10, -4 }, { 1, 10, 0 }, { 12269, 10, -4 }, { 7726, 10, -4 }, { 823, 10, -4 }, { -1, 10, 0 }, { -1, 10, 0 }, { -262, 10, -2 }, { -262, 10, -2 }, { -343, 10, -2 }, { 281, 10, -2 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 15, 15, 17, 18, 19, 20 }, aid2 { 13, 17, 18, 19, 20, 21, 21 } } } } } }, 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 { 301, 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 11 }, { 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 '00000371E07830000000000000000000000000000000000000003000 00000000000000010000001A00000800000C00809800320880000200880220D208000200002000 000888010000C808243280111080700024800008998788C8A08E00000000000000000000000000 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-benzyldodec-2-enoic 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-(phenylmethyl)-2-dodecenoic 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-benzyldodec-2-enoic 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-benzyldodec-2-enoic 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-(phenylmethyl)dodec-2-enoic 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-benzyldodec-2-enoic 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/C19H28O2/c1-2-3-4-5-6-7-8-12-15-18(19(20)21)16-17 -13-10-9-11-14-17/h9-11,13-15H,2-8,12,16H2,1H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DFIDXZDNNJMRIC-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 { 68, 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 "288.208930132" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H28O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCC=C(CC1=CC=CC=C1)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 "CCCCCCCCCC=C(CC1=CC=CC=C1)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 "288.208930132" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }