PC-Compounds ::= { { id { id cid 4767 }, 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 }, 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, 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, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 14, 10, 18, 21, 5, 6, 7, 8, 6, 9, 27, 10, 28, 29, 30, 31, 32, 33, 34, 11, 35, 12, 13, 36, 37, 38, 39, 40, 41, 15, 42, 43, 16, 17, 18, 44, 19, 45, 20, 20, 46, 47, 22, 23, 24, 48, 25, 49, 26, 50, 26, 51, 52 }, order { single, single, double, 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, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 9, below 27, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 5, bottom 10, below 28, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 4232, 10, -3 }, { 25, 10, -1 }, { 59641, 10, -4 }, { 2866, 10, -3 }, { 3866, 10, -3 }, { 3366, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 4732, 10, -3 }, { 3366, 10, -3 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 3866, 10, -3 }, { 4232, 10, -3 }, { 50981, 10, -4 }, { 50981, 10, -4 }, { 59641, 10, -4 }, { 59641, 10, -4 }, { 68301, 10, -4 }, { 68301, 10, -4 }, { 68301, 10, -4 }, { 68301, 10, -4 }, { 76962, 10, -4 }, { 76962, 10, -4 }, { 85622, 10, -4 }, { 85622, 10, -4 }, { 37056, 10, -4 }, { 39649, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 5269, 10, -3 }, { 52881, 10, -4 }, { 6135, 10, -3 }, { 59081, 10, -4 }, { 3556, 10, -3 }, { 33291, 10, -4 }, { 4176, 10, -3 }, { 402, 10, -2 }, { 36215, 10, -4 }, { 45611, 10, -4 }, { 59641, 10, -4 }, { 73671, 10, -4 }, { 73671, 10, -4 }, { 62932, 10, -4 }, { 76962, 10, -4 }, { 76962, 10, -4 }, { 90991, 10, -4 }, { 90991, 10, -4 } }, y { { -817, 10, -3 }, { -817, 10, -3 }, { 3183, 10, -3 }, { -3183, 10, -3 }, { -3183, 10, -3 }, { -2317, 10, -3 }, { -4183, 10, -3 }, { -2683, 10, -3 }, { -3683, 10, -3 }, { -1317, 10, -3 }, { -4683, 10, -3 }, { -5183, 10, -3 }, { -5183, 10, -3 }, { 183, 10, -3 }, { 683, 10, -3 }, { 1683, 10, -3 }, { 183, 10, -3 }, { 2183, 10, -3 }, { 683, 10, -3 }, { 1683, 10, -3 }, { 3683, 10, -3 }, { 4683, 10, -3 }, { 3183, 10, -3 }, { 5183, 10, -3 }, { 3683, 10, -3 }, { 4683, 10, -3 }, { -37819, 10, -4 }, { -21565, 10, -4 }, { -4183, 10, -3 }, { -4803, 10, -3 }, { -4183, 10, -3 }, { -21461, 10, -4 }, { -2373, 10, -3 }, { -322, 10, -2 }, { -3373, 10, -3 }, { -572, 10, -2 }, { -5493, 10, -3 }, { -46461, 10, -4 }, { -46461, 10, -4 }, { -5493, 10, -3 }, { -572, 10, -2 }, { 7656, 10, -4 }, { 754, 10, -4 }, { 1993, 10, -3 }, { -437, 10, -3 }, { 373, 10, -3 }, { 1993, 10, -3 }, { 4993, 10, -3 }, { 2563, 10, -3 }, { 5803, 10, -3 }, { 3373, 10, -3 }, { 4993, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 15, 15, 16, 17, 18, 19, 21, 21, 22, 23, 24, 25 }, aid2 { 9, 10, 16, 17, 18, 19, 20, 20, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 512, 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 0 }, { 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 7 }, { 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 '00000371E07830000000000000000000000018000000000000003060 00000000000000014000001A00000000000F04A09802320E80000400880220D208000208002020 000888010608880C263284311A823820A4C01108A807C8C0300F80000100000000000000020000 000000000000000000'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-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate" }, { 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 "2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxy lic acid (3-phenoxyphenyl)methyl ester" }, { 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-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate" }, { 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-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate" }, { 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-phenoxyphenyl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate" }, { 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 "2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid (3-phenoxybenzyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H26O3/c1-16(2)13-20-21(23(20,3)4)22(24)25-15-1 7-9-8-12-19(14-17)26-18-10-6-5-7-11-18/h5-14,20-21H,15H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SBNFWQZLDJGRLK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 62, 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 "350.18819469" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "350.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C" }, { 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 { 355, 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 "350.18819469" } }, count { heavy-atom 26, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }