PC-Compounds ::= { { id { id cid 10599 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 21, 21, 21 }, aid2 { 10, 39, 10, 19, 21, 5, 6, 7, 22, 8, 9, 10, 12, 23, 24, 11, 13, 25, 26, 27, 28, 29, 30, 14, 31, 32, 33, 34, 16, 35, 15, 17, 16, 18, 36, 20, 37, 19, 38, 20, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 22, parity any, type tetrahedral } }, 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 }, conformers { { x { { 25369, 10, -4 }, { 3403, 10, -3 }, { 103972, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 3769, 10, -3 }, { 4769, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 8627, 10, -3 }, { 8627, 10, -3 }, { 95331, 10, -4 }, { 95331, 10, -4 }, { 112651, 10, -4 }, { 5672, 10, -3 }, { 45244, 10, -4 }, { 4923, 10, -3 }, { 3232, 10, -3 }, { 3459, 10, -3 }, { 43059, 10, -4 }, { 53059, 10, -4 }, { 5079, 10, -3 }, { 4232, 10, -3 }, { 68671, 10, -4 }, { 5691, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 86199, 10, -4 }, { 86199, 10, -4 }, { 2, 10, 0 }, { 100688, 10, -4 }, { 109572, 10, -4 }, { 118033, 10, -4 }, { 115731, 10, -4 } }, y { { 2327, 10, -4 }, { 17327, 10, -4 }, { 17568, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { -6334, 10, -4 }, { 10987, 10, -4 }, { 7327, 10, -4 }, { -2673, 10, -4 }, { -17673, 10, -4 }, { 12327, 10, -4 }, { 2327, 10, -4 }, { 12327, 10, -4 }, { 17327, 10, -4 }, { -302, 10, -3 }, { 17673, 10, -4 }, { 12535, 10, -4 }, { 2119, 10, -4 }, { 12602, 10, -4 }, { -5773, 10, -4 }, { -11597, 10, -4 }, { -18499, 10, -4 }, { -3234, 10, -4 }, { -11703, 10, -4 }, { -9434, 10, -4 }, { 7887, 10, -4 }, { 16356, 10, -4 }, { 14087, 10, -4 }, { -8873, 10, -4 }, { -23043, 10, -4 }, { -20773, 10, -4 }, { -12304, 10, -4 }, { 15427, 10, -4 }, { 23527, 10, -4 }, { -922, 10, -3 }, { 23873, 10, -4 }, { 5427, 10, -4 }, { -1002, 10, -4 }, { 722, 10, -3 }, { 9522, 10, -4 }, { 17983, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 7, 7, 11, 13, 14, 14, 15, 15, 17, 18, 19 }, aid2 { 6, 11, 13, 14, 16, 15, 17, 16, 18, 20, 19, 20 } } } } } }, 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 { 364, 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 5 }, { 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 00000000000000C15000001A00000800000F04809802320EC0000600880220D208000208002020 000888010608880C263284311A80702024C01108A80788C8F08FE000030000100000C000060000 200000000000000000'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 "3-(6-methoxy-2-naphthyl)-2,2-dimethyl-pentanoic 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 "3-(6-methoxy-2-naphthalenyl)-2,2-dimethylpentanoic 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 "3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic 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 "3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic 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 "3-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-pentanoic 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 "3-(6-methoxy-2-naphthyl)-2,2-dimethyl-valeric 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/C18H22O3/c1-5-16(18(2,3)17(19)20)14-7-6-13-11-15( 21-4)9-8-12(13)10-14/h6-11,16H,5H2,1-4H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KHLJKRBMZVNZOC-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 { 47, 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 "286.15689456" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H22O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "286.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=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 "CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=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 { 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 "286.15689456" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }