PC-Compounds ::= { { id { id cid 2286 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25 }, aid2 { 6, 10, 7, 11, 14, 20, 15, 21, 8, 9, 12, 13, 10, 14, 26, 11, 15, 27, 16, 18, 17, 19, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 22, 42, 23, 43, 24, 44, 25, 45, 22, 24, 23, 25, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 10, bottom 14, below 26, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 11, bottom 15, below 27, parity any, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 4732, 10, -3 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 3366, 10, -3 }, { 3366, 10, -3 }, { 4232, 10, -3 }, { 25, 10, -1 }, { 3366, 10, -3 }, { 3366, 10, -3 }, { 3732, 10, -3 }, { 3, 10, 0 }, { 4366, 10, -3 }, { 2366, 10, -3 }, { 4232, 10, -3 }, { 25, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 4232, 10, -3 }, { 4232, 10, -3 }, { 3366, 10, -3 }, { 3366, 10, -3 }, { 25, 10, -1 }, { 25, 10, -1 }, { 4232, 10, -3 }, { 4232, 10, -3 }, { 48309, 10, -4 }, { 19011, 10, -4 }, { 36244, 10, -4 }, { 31494, 10, -4 }, { 31077, 10, -4 }, { 35826, 10, -4 }, { 4366, 10, -3 }, { 4986, 10, -3 }, { 4366, 10, -3 }, { 2366, 10, -3 }, { 1746, 10, -3 }, { 2366, 10, -3 }, { 44441, 10, -4 }, { 48426, 10, -4 }, { 2288, 10, -3 }, { 18894, 10, -4 }, { 19631, 10, -4 }, { 19631, 10, -4 }, { 4769, 10, -3 }, { 4769, 10, -3 }, { 19631, 10, -4 }, { 19631, 10, -4 }, { 4769, 10, -3 }, { 4769, 10, -3 } }, y { { 6366, 10, -3 }, { -6366, 10, -3 }, { 4, 10, 0 }, { -4, 10, 0 }, { 0, 10, 0 }, { 55, 10, -1 }, { -55, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 6366, 10, -3 }, { -6366, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 45, 10, -1 }, { -45, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -15, 10, -1 }, { 3, 10, 0 }, { -3, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { 25, 10, -1 }, { -25, 10, -1 }, { 53395, 10, -4 }, { -53395, 10, -4 }, { 69766, 10, -4 }, { 6154, 10, -3 }, { -69766, 10, -4 }, { -6154, 10, -3 }, { -62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 62, 10, -2 }, { 0, 10, 0 }, { -62, 10, -2 }, { 39174, 10, -4 }, { 46077, 10, -4 }, { -39174, 10, -4 }, { -46077, 10, -4 }, { 119, 10, -2 }, { -119, 10, -2 }, { 119, 10, -2 }, { -119, 10, -2 }, { 281, 10, -2 }, { -281, 10, -2 }, { 281, 10, -2 }, { -281, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 8, 8, 9, 9, 16, 17, 18, 19, 20, 20, 21, 21 }, aid2 { 14, 15, 16, 18, 17, 19, 22, 23, 24, 25, 22, 24, 23, 25 } } } } } }, 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 { 384, 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 4 }, { 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 8 }, { 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 '00000371E07838000000000000000000000012240000000000003060 00000000000000014000001A00000000000E14A098023206800004008002204200000208002020 000888000608880D262284311A823820A5C0110AA80780C0F00FA0000000000000004000000000 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 "2-[[4-[1-methyl-1-[4-(oxiran-2-ylmethoxy)phenyl]ethyl]phen oxy]methyl]oxirane" }, { 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 "2-[[4-[2-[4-(2-oxiranylmethoxy)phenyl]propan-2-yl]phenoxy] methyl]oxirane" }, { 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 "2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy ]methyl]oxirane" }, { 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 "2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy ]methyl]oxirane" }, { 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 "2-[[4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy ]methyl]oxirane" }, { 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 "2-[[4-[1-(4-glycidoxyphenyl)-1-methyl-ethyl]phenoxy]methyl ]oxirane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24- 19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LCFVJGUPQDGYKZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 4, 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 "340.16745924" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4" }, { 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 { 435, 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 "340.16745924" } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }