PC-Compounds ::= { { id { id cid 70605063 }, 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, 54, 55, 56, 57, 58 }, element { 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 6, 10, 18, 45, 17, 18, 25, 26, 11, 12, 18, 8, 9, 29, 30, 13, 14, 17, 31, 32, 15, 16, 33, 34, 35, 36, 37, 38, 15, 39, 16, 40, 41, 42, 19, 20, 21, 22, 43, 23, 44, 24, 46, 24, 47, 48, 27, 49, 50, 28, 51, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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, 54, 55, 56, 57, 58 }, conformers { { x { { 4001, 10, -3 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 65991, 10, -4 }, { 108681, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 43671, 10, -4 }, { 53671, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 117341, 10, -4 }, { 100021, 10, -4 }, { 126002, 10, -4 }, { 9136, 10, -3 }, { 42131, 10, -4 }, { 46116, 10, -4 }, { 2923, 10, -3 }, { 25244, 10, -4 }, { 4904, 10, -3 }, { 40571, 10, -4 }, { 38301, 10, -4 }, { 48301, 10, -4 }, { 56771, 10, -4 }, { 5904, 10, -3 }, { 25981, 10, -4 }, { 5404, 10, -3 }, { 25981, 10, -4 }, { 5404, 10, -3 }, { 1403, 10, -3 }, { 28059, 10, -4 }, { 627, 10, -2 }, { 0, 10, 0 }, { 1403, 10, -3 }, { 0, 10, 0 }, { 121327, 10, -4 }, { 113356, 10, -4 }, { 104006, 10, -4 }, { 96036, 10, -4 }, { 122902, 10, -4 }, { 131371, 10, -4 }, { 129102, 10, -4 }, { 8826, 10, -3 }, { 85991, 10, -4 }, { 9446, 10, -3 } }, y { { 812, 10, -2 }, { 1012, 10, -2 }, { 212, 10, -2 }, { 862, 10, -2 }, { 4996, 10, -3 }, { 862, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 712, 10, -2 }, { 9486, 10, -3 }, { 7754, 10, -3 }, { 562, 10, -2 }, { 562, 10, -2 }, { 662, 10, -2 }, { 662, 10, -2 }, { 262, 10, -2 }, { 912, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 62, 10, -2 }, { 112, 10, -2 }, { 5496, 10, -3 }, { 5496, 10, -3 }, { 4996, 10, -3 }, { 4996, 10, -3 }, { 35374, 10, -4 }, { 42277, 10, -4 }, { 42026, 10, -4 }, { 35123, 10, -4 }, { 9796, 10, -3 }, { 10023, 10, -3 }, { 9176, 10, -3 }, { 7444, 10, -3 }, { 7217, 10, -3 }, { 8064, 10, -3 }, { 531, 10, -2 }, { 531, 10, -2 }, { 693, 10, -2 }, { 693, 10, -2 }, { 324, 10, -2 }, { 81, 10, -2 }, { 1043, 10, -2 }, { 243, 10, -2 }, { 0, 10, 0 }, { 81, 10, -2 }, { 59709, 10, -4 }, { 59709, 10, -4 }, { 59709, 10, -4 }, { 59709, 10, -4 }, { 44591, 10, -4 }, { 4686, 10, -3 }, { 55329, 10, -4 }, { 55329, 10, -4 }, { 4686, 10, -3 }, { 44591, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 10, 10, 13, 14, 19, 19, 20, 21, 22, 23 }, aid2 { 13, 14, 15, 16, 15, 16, 20, 21, 22, 23, 24, 24 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 413, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000C44A09802320E800006008802A0D208020208002420 000888014608C80D263284351E827920A4C0110BA98788C8E08E20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethoxyethane;2-methyl-2-[4-(3-oxo-3-phenyl-propyl)phenoxy] propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethoxyethane;2-methyl-2-[4-(3-oxo-3-phenylpropyl)phenoxy]p ropanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethoxyethane;2-methyl-2-[4-(3-oxo-3-phenylpropyl)phenoxy]p ropanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethoxyethane;2-methyl-2-[4-(3-oxo-3-phenylpropyl)phenoxy]p ropanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethoxyethane;2-methyl-2-[4-(3-oxidanylidene-3-phenyl-propy l)phenoxy]propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethoxyethane;2-[4-(3-keto-3-phenyl-propyl)phenoxy]-2-methy l-propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H20O4.C4H10O/c1-19(2,18(21)22)23-16-11-8-14(9- 12-16)10-13-17(20)15-6-4-3-5-7-15;1-3-5-4-2/h3-9,11-12H,10,13H2,1-2H3,(H,21,22 );3-4H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CTAVGNQRNDKKHO-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.20932405" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H30O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOCC.CC(C)(C(=O)O)OC1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOCC.CC(C)(C(=O)O)OC1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 728, 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 "386.20932405" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }