PC-Compounds ::= { { id { id cid 71245 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 5, 11, 14, 20, 18, 23, 5, 6, 7, 8, 29, 30, 9, 10, 31, 32, 33, 34, 35, 36, 12, 37, 13, 38, 15, 39, 40, 14, 41, 14, 42, 16, 17, 18, 43, 19, 44, 21, 21, 45, 22, 46, 47, 48, 49, 50, 51, 24, 25, 26, 52, 27, 53, 28, 54, 28, 55, 56 }, order { single, single, single, single, single, single, single, single, 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, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 3866, 10, -3 }, { 3, 10, 0 }, { 73301, 10, -4 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { 2, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 2134, 10, -3 }, { 64641, 10, -4 }, { 2134, 10, -3 }, { 81962, 10, -4 }, { 90622, 10, -4 }, { 81962, 10, -4 }, { 99282, 10, -4 }, { 90622, 10, -4 }, { 99282, 10, -4 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 55981, 10, -4 }, { 41951, 10, -4 }, { 55981, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 7001, 10, -3 }, { 1514, 10, -3 }, { 2134, 10, -3 }, { 2754, 10, -3 }, { 90622, 10, -4 }, { 76592, 10, -4 }, { 104651, 10, -4 }, { 90622, 10, -4 }, { 104651, 10, -4 } }, y { { 2, 10, 0 }, { -35, 10, -1 }, { 3, 10, 0 }, { 5, 10, -1 }, { 15, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 3, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 35, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { -4, 10, 0 }, { 45, 10, -1 }, { -5, 10, 0 }, { 35, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 45, 10, -1 }, { 20826, 10, -4 }, { 13923, 10, -4 }, { -12, 10, -2 }, { 5, 10, -1 }, { 112, 10, -2 }, { 112, 10, -2 }, { 5, 10, -1 }, { -12, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { -231, 10, -2 }, { -231, 10, -2 }, { 238, 10, -2 }, { 481, 10, -2 }, { 562, 10, -2 }, { -34174, 10, -4 }, { -41077, 10, -4 }, { 481, 10, -2 }, { -5, 10, 0 }, { -562, 10, -2 }, { -5, 10, 0 }, { 238, 10, -2 }, { 481, 10, -2 }, { 319, 10, -2 }, { 562, 10, -2 }, { 481, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 10, 12, 13, 15, 15, 16, 17, 18, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 9, 10, 12, 13, 14, 14, 16, 17, 18, 19, 21, 21, 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 { 422, 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 3 }, { 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 9 }, { 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 '00000371E07830000000000000000000000000000000000000003060 C0000000000000015000001A00000000000E04A098023206800004008002204200000208002020 000888000608880C262284311A823820A4C01108A807C0C0F00FA0000100000000004000020000 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 "1-[1,1-dimethyl-2-[(3-phenoxyphenyl)methoxy]ethyl]-4-ethox y-benzene" }, { 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 "1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2- yl]benzene" }, { 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 "1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2- yl]benzene" }, { 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 "1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2- yl]benzene" }, { 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 "1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2- yl]benzene" }, { 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 "1-[1,1-dimethyl-2-(3-phenoxybenzyl)oxy-ethyl]-4-ethoxy-ben zene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H28O3/c1-4-27-22-15-13-21(14-16-22)25(2,3)19-2 6-18-20-9-8-12-24(17-20)28-23-10-6-5-7-11-23/h5-17H,4,18-19H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YREQHYQNNWYQCJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 7, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "376.20384475" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H28O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "376.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)C(C)(C)COCC2=CC(=CC=C2)OC3=CC=CC=C3" }, { 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 { 277, 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 "376.20384475" } }, 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 1, tautomers -1 } } }