PC-Compounds ::= { { id { id cid 42601260 }, 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 }, element { f, f, f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 22, 22, 23, 24, 24, 24 }, aid2 { 21, 21, 21, 7, 8, 9, 13, 24, 9, 12, 9, 10, 11, 13, 14, 25, 26, 27, 15, 16, 17, 18, 28, 19, 21, 22, 29, 20, 30, 20, 31, 23, 32, 33, 23, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 10, bottom 9, below 11, parity counterclockwise, 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 }, conformers { { x { { 3366, 10, -3 }, { 2, 10, 0 }, { 2366, 10, -3 }, { 53052, 10, -4 }, { 2891, 10, -3 }, { 65299, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3891, 10, -3 }, { 53052, 10, -4 }, { 3891, 10, -3 }, { 45981, 10, -4 }, { 62711, 10, -4 }, { 50464, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 69782, 10, -4 }, { 57535, 10, -4 }, { 3732, 10, -3 }, { 67194, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 74958, 10, -4 }, { 43294, 10, -4 }, { 34526, 10, -4 }, { 34526, 10, -4 }, { 44475, 10, -4 }, { 6001, 10, -3 }, { 75771, 10, -4 }, { 5593, 10, -3 }, { 31951, 10, -4 }, { 71578, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 73354, 10, -4 }, { 80947, 10, -4 }, { 76563, 10, -4 } }, y { { -5312, 10, -4 }, { -8972, 10, -4 }, { -22632, 10, -4 }, { 3099, 10, -4 }, { 3099, 10, -4 }, { 4994, 10, -4 }, { -3972, 10, -4 }, { 1017, 10, -3 }, { 3099, 10, -4 }, { 17241, 10, -4 }, { 17241, 10, -4 }, { -13972, 10, -4 }, { 14653, 10, -4 }, { 26901, 10, -4 }, { -18972, 10, -4 }, { -18972, 10, -4 }, { 21724, 10, -4 }, { 33972, 10, -4 }, { -28972, 10, -4 }, { 31384, 10, -4 }, { -13972, 10, -4 }, { -28972, 10, -4 }, { -33972, 10, -4 }, { 2406, 10, -4 }, { 21626, 10, -4 }, { 21626, 10, -4 }, { 12857, 10, -4 }, { 28505, 10, -4 }, { -15872, 10, -4 }, { 2012, 10, -3 }, { 3996, 10, -3 }, { -32072, 10, -4 }, { 35768, 10, -4 }, { -32072, 10, -4 }, { -40172, 10, -4 }, { -3583, 10, -4 }, { 801, 10, -4 }, { 8395, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 10, 10, 12, 12, 13, 14, 15, 16, 17, 18, 19, 22 }, aid2 { 11, 13, 14, 15, 16, 17, 18, 19, 22, 20, 20, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 484, 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 "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371C07A31800000000000000000000000005800000000003060 00000000000000014000001F00040000000C4C81981232C6821004008802255250028208002122 00288801466C880E2732C4B59B84302865C411D8E807BAC8E08E80000000000A00000000000000 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-4-(2-methoxyphenyl)-4-methyl-2-[2-(trifluoromethyl)ph enyl]oxazetidin-3-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-4-(2-methoxyphenyl)-4-methyl-2-[2-(trifluoromethyl)ph enyl]-3-oxazetidinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-4-(2-methoxyphenyl)-4-methyl-2-[2-(trifluorome thyl)phenyl]oxazetidin-3-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-4-(2-methoxyphenyl)-4-methyl-2-[2-(trifluoromethyl)ph enyl]oxazetidin-3-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-4-(2-methoxyphenyl)-4-methyl-2-[2-(trifluoromethyl)ph enyl]-1,2-oxazetidin-3-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(4S)-4-(2-methoxyphenyl)-4-methyl-2-[2-(trifluoromethyl)ph enyl]oxazetidin-3-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H14F3NO3/c1-16(12-8-4-6-10-14(12)23-2)15(22)21 (24-16)13-9-5-3-7-11(13)17(18,19)20/h3-10H,1-2H3/t16-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VBZOIBNXBLCDGK-INIZCTEOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.09257779" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H14F3NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C(=O)N(O1)C2=CC=CC=C2C(F)(F)F)C3=CC=CC=C3OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@]1(C(=O)N(O1)C2=CC=CC=C2C(F)(F)F)C3=CC=CC=C3OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 388, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.09257779" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }