PC-Compounds ::= { { id { id cid 60164 }, 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 }, 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, 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, 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, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 15, 21, 31, 59, 31, 8, 9, 10, 14, 8, 11, 12, 32, 9, 11, 13, 33, 10, 12, 13, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 15, 16, 18, 17, 47, 19, 20, 19, 48, 49, 22, 23, 50, 51, 52, 24, 53, 25, 54, 26, 27, 26, 55, 28, 29, 56, 30, 57, 30, 58, 31 }, 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, single, single, single, single, single, double, single, double, single, 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, 57, 58, 59 }, conformers { { x { { 98462, 10, -4 }, { 28602, 10, -4 }, { 2, 10, 0 }, { 81142, 10, -4 }, { 89504, 10, -4 }, { 74231, 10, -4 }, { 7278, 10, -3 }, { 89504, 10, -4 }, { 74231, 10, -4 }, { 7278, 10, -3 }, { 83288, 10, -4 }, { 81142, 10, -4 }, { 64412, 10, -4 }, { 81142, 10, -4 }, { 89802, 10, -4 }, { 72482, 10, -4 }, { 72482, 10, -4 }, { 89802, 10, -4 }, { 81142, 10, -4 }, { 63821, 10, -4 }, { 107123, 10, -4 }, { 63821, 10, -4 }, { 55161, 10, -4 }, { 55161, 10, -4 }, { 46501, 10, -4 }, { 46501, 10, -4 }, { 55322, 10, -4 }, { 37401, 10, -4 }, { 46341, 10, -4 }, { 3732, 10, -3 }, { 28641, 10, -4 }, { 95428, 10, -4 }, { 7289, 10, -3 }, { 77856, 10, -4 }, { 9561, 10, -3 }, { 91624, 10, -4 }, { 70795, 10, -4 }, { 68297, 10, -4 }, { 70659, 10, -4 }, { 66674, 10, -4 }, { 80194, 10, -4 }, { 88539, 10, -4 }, { 77442, 10, -4 }, { 84842, 10, -4 }, { 59599, 10, -4 }, { 6248, 10, -3 }, { 67112, 10, -4 }, { 95171, 10, -4 }, { 81142, 10, -4 }, { 110223, 10, -4 }, { 112492, 10, -4 }, { 104023, 10, -4 }, { 69191, 10, -4 }, { 55161, 10, -4 }, { 41131, 10, -4 }, { 60726, 10, -4 }, { 32068, 10, -4 }, { 46365, 10, -4 }, { 23221, 10, -4 } }, y { { -14964, 10, -4 }, { 45487, 10, -4 }, { 30454, 10, -4 }, { -24964, 10, -4 }, { -39447, 10, -4 }, { -43798, 10, -4 }, { -39447, 10, -4 }, { -29792, 10, -4 }, { -33345, 10, -4 }, { -29792, 10, -4 }, { -48566, 10, -4 }, { -42475, 10, -4 }, { -44275, 10, -4 }, { -14964, 10, -4 }, { -9964, 10, -4 }, { -9964, 10, -4 }, { 36, 10, -4 }, { 36, 10, -4 }, { 5036, 10, -4 }, { 5036, 10, -4 }, { -9964, 10, -4 }, { 15036, 10, -4 }, { 36, 10, -4 }, { 20036, 10, -4 }, { 5036, 10, -4 }, { 15036, 10, -4 }, { 30451, 10, -4 }, { 20104, 10, -4 }, { 35729, 10, -4 }, { 3052, 10, -3 }, { 35487, 10, -4 }, { -41274, 10, -4 }, { -49851, 10, -4 }, { -35887, 10, -4 }, { -30868, 10, -4 }, { -23966, 10, -4 }, { -28185, 10, -4 }, { -3514, 10, -3 }, { -23966, 10, -4 }, { -30868, 10, -4 }, { -53939, 10, -4 }, { -51862, 10, -4 }, { -4745, 10, -3 }, { -4745, 10, -3 }, { -40366, 10, -4 }, { -50166, 10, -4 }, { -13064, 10, -4 }, { 3136, 10, -4 }, { 11236, 10, -4 }, { -15333, 10, -4 }, { -6864, 10, -4 }, { -4594, 10, -4 }, { 18136, 10, -4 }, { -6164, 10, -4 }, { 1936, 10, -4 }, { 33489, 10, -4 }, { 16942, 10, -4 }, { 41928, 10, -4 }, { 48566, 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, 18, 20, 20, 22, 23, 24, 24, 25, 26, 27, 28, 29 }, aid2 { 15, 16, 18, 17, 19, 19, 22, 23, 24, 25, 26, 27, 26, 28, 29, 30, 30 } } } } } }, 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 { 645, 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 1 }, { 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 4 }, { 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 C1830000000000C15400001A00000800000F04809802320EC0000600880220D208000208002420 000888010608C80C263284351A80712024C01108B98788C8F08FE000020000180000C000040000 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 "6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxyl ic 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 "6-[3-(1-adamantyl)-4-methoxyphenyl]-2-naphthalenecarboxyli c 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 "6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxyli c 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 "6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxyli c 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 "6-[3-(1-adamantyl)-4-methoxy-phenyl]naphthalene-2-carboxyl ic 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 "6-[3-(1-adamantyl)-4-methoxy-phenyl]-2-naphthoic 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/C28H28O3/c1-31-26-7-6-23(21-2-3-22-12-24(27(29)30 )5-4-20(22)11-21)13-25(26)28-14-17-8-18(15-28)10-19(9-17)16-28/h2-7,11-13,17-1 9H,8-10,14-16H2,1H3,(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 "LZCDAPDGXCYOEH-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 { 77, 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 "412.20384475" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H28O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "412.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4) CC(C6)C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4) CC(C6)C5" }, { 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 { 465, 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 "412.20384475" } }, count { heavy-atom 31, 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 } } }