PC-Compounds ::= { { id { id cid 70599591 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21 }, aid2 { 7, 16, 20, 21, 41, 5, 6, 7, 22, 9, 23, 24, 10, 11, 8, 12, 13, 25, 26, 27, 14, 28, 15, 29, 17, 30, 18, 31, 19, 32, 19, 33, 17, 18, 34, 35, 36, 21, 37, 38, 39, 40 }, order { double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 22, 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 }, conformers { { x { { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 45981, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 2, 10, 0 } }, y { { 206, 10, -2 }, { -244, 10, -2 }, { -444, 10, -2 }, { 206, 10, -2 }, { 156, 10, -2 }, { 306, 10, -2 }, { 156, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { 356, 10, -2 }, { 356, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { -144, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { 506, 10, -2 }, { -294, 10, -2 }, { -394, 10, -2 }, { 144, 10, -2 }, { 1085, 10, -3 }, { 1085, 10, -3 }, { 15231, 10, -4 }, { 237, 10, -2 }, { 25969, 10, -4 }, { 325, 10, -2 }, { 325, 10, -2 }, { 37, 10, -2 }, { 37, 10, -2 }, { 487, 10, -2 }, { 487, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 568, 10, -2 }, { -23574, 10, -4 }, { -30477, 10, -4 }, { -45226, 10, -4 }, { -38323, 10, -4 }, { -506, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 6, 6, 8, 8, 10, 11, 12, 13, 14, 15, 16, 16 }, aid2 { 5, 10, 11, 12, 13, 14, 15, 17, 18, 19, 19, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 302, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 7 }, { 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 "2021.05.07" }, value binary '00000371E07830000000000000000000000000000000000000003060 00000000000000014000001A00000800000D04A098023206800006008802A05200000208002420 000888010608C80D363284351A823920A4C0110BA98788CCE0CEA0000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-butan-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-1-butanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-(2-hydroxyethoxy)phenyl]-2-phenylbutan-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-(2-hydroxyethoxy)phenyl]-2-phenylbutan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-(2-hydroxyethyloxy)phenyl]-2-phenyl-butan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[4-(2-hydroxyethoxy)phenyl]-2-phenyl-butan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H20O3/c1-2-17(14-6-4-3-5-7-14)18(20)15-8-10-16 (11-9-15)21-13-12-19/h3-11,17,19H,2,12-13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YMSCLZVDHNJXBB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 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 "284.14124450" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H20O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)OCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=CC=CC=C1)C(=O)C2=CC=C(C=C2)OCCO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 465, 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 "284.14124450" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }