PC-Compounds ::= { { id { id cid 38283 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 11, 15, 11, 20, 23, 17, 6, 7, 8, 9, 7, 10, 29, 11, 30, 31, 32, 33, 34, 35, 36, 12, 37, 13, 14, 38, 39, 40, 41, 42, 43, 16, 17, 44, 18, 19, 20, 45, 21, 46, 22, 22, 47, 48, 24, 25, 26, 49, 27, 50, 28, 51, 28, 52, 53 }, order { single, single, double, single, single, triple, 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 6, above 5, top 7, bottom 10, below 29, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 11, below 30, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 16, bottom 17, below 44, 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, 53 }, conformers { { x { { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 68301, 10, -4 }, { 73301, 10, -4 }, { 63301, 10, -4 }, { 76962, 10, -4 }, { 59641, 10, -4 }, { 81962, 10, -4 }, { 54641, 10, -4 }, { 90622, 10, -4 }, { 99282, 10, -4 }, { 90622, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 77685, 10, -4 }, { 58917, 10, -4 }, { 80062, 10, -4 }, { 82331, 10, -4 }, { 73862, 10, -4 }, { 62741, 10, -4 }, { 54272, 10, -4 }, { 56541, 10, -4 }, { 81962, 10, -4 }, { 96182, 10, -4 }, { 104651, 10, -4 }, { 102382, 10, -4 }, { 96822, 10, -4 }, { 90622, 10, -4 }, { 84422, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { 1817, 10, -3 }, { 3317, 10, -3 }, { -1683, 10, -3 }, { 2317, 10, -3 }, { 4183, 10, -3 }, { 3317, 10, -3 }, { 3317, 10, -3 }, { 4683, 10, -3 }, { 4683, 10, -3 }, { 2817, 10, -3 }, { 2817, 10, -3 }, { 3317, 10, -3 }, { 2817, 10, -3 }, { 4317, 10, -3 }, { 1317, 10, -3 }, { 317, 10, -3 }, { 1817, 10, -3 }, { -183, 10, -3 }, { -183, 10, -3 }, { -1183, 10, -3 }, { -1183, 10, -3 }, { -1683, 10, -3 }, { -2683, 10, -3 }, { -3183, 10, -3 }, { -3183, 10, -3 }, { -4183, 10, -3 }, { -4183, 10, -3 }, { -4683, 10, -3 }, { 37554, 10, -4 }, { 37554, 10, -4 }, { 41461, 10, -4 }, { 4993, 10, -3 }, { 522, 10, -2 }, { 522, 10, -2 }, { 4993, 10, -3 }, { 41461, 10, -4 }, { 2197, 10, -3 }, { 228, 10, -2 }, { 2507, 10, -3 }, { 33539, 10, -4 }, { 4317, 10, -3 }, { 4937, 10, -3 }, { 4317, 10, -3 }, { 1937, 10, -3 }, { 127, 10, -3 }, { 127, 10, -3 }, { -1493, 10, -3 }, { -2303, 10, -3 }, { -2873, 10, -3 }, { -2873, 10, -3 }, { -4493, 10, -3 }, { -4493, 10, -3 }, { -5303, 10, -3 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 15, 16, 16, 18, 19, 20, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 10, 11, 17, 18, 19, 20, 21, 22, 22, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 634, 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 4 }, { 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 '00000371E07A30000000000000000000000018000000000000003060 00000000000000014000001E00000000000F14A19802320E80000400980620D208000208002020 000888010608880CA63284311A823820A4C01108A80FC8C0B00F80000100000000000000020000 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 "[cyano-(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 [cyano-(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 "[cyano-(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 "[cyano-(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 "[cyano-(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 [cyano-(3-phenoxyphenyl)methyl] 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/C24H25NO3/c1-16(2)13-20-22(24(20,3)4)23(26)28-21( 15-25)17-9-8-12-19(14-17)27-18-10-6-5-7-11-18/h5-14,20-22H,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FJDPATXIBIBRIM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 58, 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 "375.18344366" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H25NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "375.5" }, { 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)OC(C#N)C2=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)OC(C#N)C2=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 { 593, 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 "375.18344366" } }, count { heavy-atom 28, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }