PC-Compounds ::= { { id { id cid 69154518 }, 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 }, element { br, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 27 }, aid2 { 13, 8, 11, 9, 18, 21, 25, 24, 26, 26, 9, 10, 13, 10, 14, 28, 29, 30, 12, 31, 32, 16, 17, 15, 15, 33, 34, 19, 35, 20, 36, 22, 37, 38, 21, 39, 21, 40, 23, 41, 24, 42, 43, 44, 45, 46, 47, 27, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 22, ltop 18, lbottom 41, right 23, rtop 24, rbottom 42, parity any, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5135, 10, -3 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 85991, 10, -4 }, { 71962, 10, -4 }, { 6001, 10, -3 }, { 49272, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 83082, 10, -4 }, { 89282, 10, -4 }, { 95482, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 } }, y { { -5, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { -55, 10, -1 }, { 5, 10, 0 }, { 5, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { -35, 10, -1 }, { -4, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -5, 10, 0 }, { 2, 10, 0 }, { -4, 10, 0 }, { -55, 10, -1 }, { -5, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -65, 10, -1 }, { 55, 10, -1 }, { 65, 10, -1 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -69, 10, -2 }, { -33923, 10, -4 }, { -40826, 10, -4 }, { -312, 10, -2 }, { -231, 10, -2 }, { -288, 10, -2 }, { -531, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { -369, 10, -2 }, { -612, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { -65, 10, -1 }, { -712, 10, -2 }, { -65, 10, -1 }, { 65, 10, -1 }, { 712, 10, -2 }, { 65, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed }, aid1 { 7, 7, 8, 8, 12, 12, 13, 14, 16, 17, 19, 20, 22 }, aid2 { 10, 13, 10, 14, 16, 17, 15, 15, 19, 20, 21, 21, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 448, 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 5 }, { 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 11 }, { 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 '00000371E07838000010000000000000000000000000000000003060 00000000000000014000001A0040000001AC04A09802320E80000400880220D208000208002020 040888000608A80C262284311A823820A4C01108AA17C0E03C0E20100100000080004020020000 010000000000000000'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 "4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but -2-enyl acetate" }, { 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 "acetic acid 4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but-2-enyl ester" }, { 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 "4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but -2-enyl acetate" }, { 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 "4-[[2-bromo-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy]but -2-enyl acetate" }, { 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 "4-[[2-bromanyl-5-[(4-methoxyphenyl)methoxy]phenyl]methoxy] but-2-enyl ethanoate" }, { 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 "acetic acid 4-(2-bromo-5-p-anisyloxy-benzyl)oxybut-2-enyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H23BrO5/c1-16(23)26-12-4-3-11-25-15-18-13-20(9 -10-21(18)22)27-14-17-5-7-19(24-2)8-6-17/h3-10,13H,11-12,14-15H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JDXYUIZOVYVIPA-UHFFFAOYSA-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 "434.07289" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H23BrO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OCC=CCOCC1=C(C=CC(=C1)OCC2=CC=C(C=C2)OC)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OCC=CCOCC1=C(C=CC(=C1)OCC2=CC=C(C=C2)OC)Br" }, { 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 { 54, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.07289" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }