PC-Compounds ::= { { id { id cid 24868309 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 15, 48, 30, 56, 30, 8, 9, 10, 14, 8, 11, 12, 31, 9, 11, 13, 32, 10, 12, 13, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 15, 16, 18, 17, 46, 19, 20, 19, 47, 21, 22, 49, 23, 50, 23, 51, 24, 25, 26, 27, 52, 28, 53, 29, 54, 29, 55, 30 }, order { 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, double, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 25369, 10, -4 }, { 59996, 10, -4 }, { 42676, 10, -4 }, { 4269, 10, -3 }, { 51052, 10, -4 }, { 34328, 10, -4 }, { 35779, 10, -4 }, { 51052, 10, -4 }, { 34328, 10, -4 }, { 35779, 10, -4 }, { 4269, 10, -3 }, { 44836, 10, -4 }, { 2596, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6045, 10, -3 }, { 42529, 10, -4 }, { 6053, 10, -3 }, { 5151, 10, -3 }, { 51471, 10, -4 }, { 42791, 10, -4 }, { 60112, 10, -4 }, { 42753, 10, -4 }, { 60073, 10, -4 }, { 51394, 10, -4 }, { 51355, 10, -4 }, { 56976, 10, -4 }, { 39404, 10, -4 }, { 34438, 10, -4 }, { 57158, 10, -4 }, { 53172, 10, -4 }, { 32207, 10, -4 }, { 28222, 10, -4 }, { 32343, 10, -4 }, { 29845, 10, -4 }, { 3899, 10, -3 }, { 4639, 10, -3 }, { 50087, 10, -4 }, { 41742, 10, -4 }, { 21147, 10, -4 }, { 24028, 10, -4 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 65783, 10, -4 }, { 37124, 10, -4 }, { 65912, 10, -4 }, { 37434, 10, -4 }, { 65493, 10, -4 }, { 37372, 10, -4 }, { 65431, 10, -4 }, { 59972, 10, -4 } }, y { { -26662, 10, -4 }, { 54064, 10, -4 }, { 53997, 10, -4 }, { -36662, 10, -4 }, { -51145, 10, -4 }, { -51145, 10, -4 }, { -55496, 10, -4 }, { -4149, 10, -3 }, { -4149, 10, -3 }, { -45043, 10, -4 }, { -54173, 10, -4 }, { -60264, 10, -4 }, { -55973, 10, -4 }, { -26662, 10, -4 }, { -21662, 10, -4 }, { -21662, 10, -4 }, { -11662, 10, -4 }, { -11662, 10, -4 }, { -6662, 10, -4 }, { -6593, 10, -4 }, { 3753, 10, -4 }, { 3823, 10, -4 }, { 9031, 10, -4 }, { 19031, 10, -4 }, { 23997, 10, -4 }, { 24064, 10, -4 }, { 33997, 10, -4 }, { 34064, 10, -4 }, { 39031, 10, -4 }, { 49031, 10, -4 }, { -52972, 10, -4 }, { -47584, 10, -4 }, { -61549, 10, -4 }, { -42566, 10, -4 }, { -35664, 10, -4 }, { -35663, 10, -4 }, { -42566, 10, -4 }, { -39882, 10, -4 }, { -46838, 10, -4 }, { -59148, 10, -4 }, { -59148, 10, -4 }, { -6356, 10, -3 }, { -65637, 10, -4 }, { -52064, 10, -4 }, { -61864, 10, -4 }, { -24762, 10, -4 }, { -8562, 10, -4 }, { -23562, 10, -4 }, { -9755, 10, -4 }, { 6791, 10, -4 }, { 6902, 10, -4 }, { 20877, 10, -4 }, { 20985, 10, -4 }, { 37077, 10, -4 }, { 37185, 10, -4 }, { 60264, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 17, 18, 19, 20, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 15, 16, 18, 17, 19, 20, 19, 21, 22, 23, 23, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 622, 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 "2021.10.14" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { 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 "2021.10.14" }, value binary '00000371E07830000000000000000000000000000000000000003060 C1830000000000C15400001A00000800000F04809800300EC0000200880220D208000200002420 000888010608C808263282151280710024C01108998788C8F08FE000030000180000C000060000 300000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[6-(1-adamantyl)-7-hydroxy-2-naphthyl]benzoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[6-(1-adamantyl)-7-hydroxy-2-naphthalenyl]benzoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[6-(1-adamantyl)-7-oxidanyl-naphthalen-2-yl]benzoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-[6-(1-adamantyl)-7-hydroxy-2-naphthyl]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H26O3/c28-25-12-23-10-21(19-1-3-20(4-2-19)26(2 9)30)5-6-22(23)11-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,2 8H,7-9,13-15H2,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YSGDXEKQTNMRQN-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 74, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.18819469" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H26O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2CC3CC1CC(C2)(C3)C4=C(C=C5C=C(C=CC5=C4)C6=CC=C(C=C6)C(= O)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2CC3CC1CC(C2)(C3)C4=C(C=C5C=C(C=CC5=C4)C6=CC=C(C=C6)C(= O)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 575, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.18819469" } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }