PC-Compounds ::= { { id { id cid 69136034 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 16, 17, 17 }, aid2 { 6, 7, 8, 15, 10, 17, 35, 9, 10, 12, 8, 18, 19, 9, 13, 20, 21, 22, 11, 16, 23, 24, 14, 25, 14, 26, 27, 17, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 49272, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 78162, 10, -4 }, { 71962, 10, -4 }, { 65762, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 2, 10, 0 } }, y { { 31, 10, -2 }, { -219, 10, -2 }, { 381, 10, -2 }, { -419, 10, -2 }, { 231, 10, -2 }, { -69, 10, -2 }, { 81, 10, -2 }, { -119, 10, -2 }, { 181, 10, -2 }, { 331, 10, -2 }, { 381, 10, -2 }, { 181, 10, -2 }, { 31, 10, -2 }, { 81, 10, -2 }, { -269, 10, -2 }, { 481, 10, -2 }, { -369, 10, -2 }, { -12726, 10, -4 }, { -5823, 10, -4 }, { -6074, 10, -4 }, { -12977, 10, -4 }, { 212, 10, -2 }, { 32274, 10, -4 }, { 39177, 10, -4 }, { 212, 10, -2 }, { -31, 10, -2 }, { 5, 10, -1 }, { -21074, 10, -4 }, { -27977, 10, -4 }, { 481, 10, -2 }, { 543, 10, -2 }, { 481, 10, -2 }, { -42726, 10, -4 }, { -35823, 10, -4 }, { -481, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 12, 13 }, aid2 { 9, 12, 9, 13, 14, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 218, 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 4 }, { 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 8 }, { 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 '00000371E07038000000000000000000000000000000000000003000 00000000000000010000001A00000800000C04A098023206800006008802A05200000208002420 000888010608C80D363284351A823920A4C0110BA9878AC8B08E00000100000000000000020000 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 "1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-one" }, { 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 "1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1-propanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-[2-(2-hydroxyethyloxy)ethoxy]phenyl]propan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H18O4/c1-2-13(15)11-4-3-5-12(10-11)17-9-8-16-7 -6-14/h3-5,10,14H,2,6-9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MXDUGVVWRXBGIU-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 12, 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 "238.12050905" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H18O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "238.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(=O)C1=CC(=CC=C1)OCCOCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(=O)C1=CC(=CC=C1)OCCOCCO" }, { 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 { 558, 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 "238.12050905" } }, count { heavy-atom 17, 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 } } }