PC-Compounds ::= { { id { id cid 70549735 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 27, 27, 27 }, aid2 { 8, 10, 9, 12, 14, 45, 16, 26, 27, 26, 8, 9, 28, 29, 30, 31, 32, 33, 11, 13, 14, 16, 18, 19, 15, 34, 17, 17, 35, 23, 36, 21, 37, 22, 38, 21, 22, 24, 39, 40, 41, 42, 43, 25, 44, 26, 46, 47, 48, 49 }, order { single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 24, ltop 20, lbottom 44, right 25, rtop 46, rbottom 26, parity opposite, 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 }, conformers { { x { { 123923, 10, -4 }, { 89282, 10, -4 }, { 158564, 10, -4 }, { 132583, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 132583, 10, -4 }, { 141244, 10, -4 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 149904, 10, -4 }, { 141244, 10, -4 }, { 141244, 10, -4 }, { 149904, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 149904, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 111278, 10, -4 }, { 119248, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 127214, 10, -4 }, { 141244, 10, -4 }, { 155273, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 57932, 10, -4 }, { 71962, 10, -4 }, { 153004, 10, -4 }, { 155273, 10, -4 }, { 146804, 10, -4 }, { 54641, 10, -4 }, { 163933, 10, -4 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 75, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 225, 10, -2 }, { -125, 10, -2 }, { -75, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 1225, 10, -3 }, { 1225, 10, -3 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { -106, 10, -2 }, { -187, 10, -2 }, { -106, 10, -2 }, { 137, 10, -2 }, { -106, 10, -2 }, { 56, 10, -2 }, { -187, 10, -2 }, { 17131, 10, -4 }, { 256, 10, -2 }, { 27869, 10, -4 }, { -187, 10, -2 }, { 44, 10, -2 }, { -13, 10, -2 }, { -7131, 10, -4 }, { -156, 10, -2 }, { -17869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 12, 12, 13, 14, 15, 18, 19, 20, 20 }, aid2 { 11, 13, 14, 18, 19, 15, 17, 17, 21, 22, 21, 22 } } } } } }, 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 { 495, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 10 }, { 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 '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C04A09802320E800006008802A0D208000208002420 000888010608C80C273686351A827960A5E01508B98788E8AC8E20000008000800004000001000 100000000000000000'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 "methyl (E)-3-[4-[3-(2-acetyl-3-hydroxy-phenoxy)propoxy]phenyl]prop-2-enoate" }, { 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 "(E)-3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]-2-p ropenoic acid 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 "methyl (E)-3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]prop-2-enoate" }, { 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 "methyl (E)-3-[4-[3-(2-acetyl-3-hydroxyphenoxy)propoxy]phenyl]prop-2-enoate" }, { 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 "methyl (E)-3-[4-[3-(2-ethanoyl-3-oxidanyl-phenoxy)propoxy]phenyl]prop-2-enoate" }, { 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 "(E)-3-[4-[3-(2-acetyl-3-hydroxy-phenoxy)propoxy]phenyl]acr ylic acid 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/C21H22O6/c1-15(22)21-18(23)5-3-6-19(21)27-14-4-13 -26-17-10-7-16(8-11-17)9-12-20(24)25-2/h3,5-12,23H,4,13-14H2,1-2H3/b12-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MDTYISHVFSRWBN-FMIVXFBMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 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 "370.14163842" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H22O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "370.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=C(C=CC=C1OCCCOC2=CC=C(C=C2)C=CC(=O)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=O)C1=C(C=CC=C1OCCCOC2=CC=C(C=C2)/C=C/C(=O)OC)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 { 821, 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 "370.14163842" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }