PC-Compounds ::= { { id { id cid 70651337 }, 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 }, 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, 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, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 7, 41, 11, 12, 16, 26, 17, 6, 8, 9, 10, 7, 27, 28, 11, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 14, 15, 17, 18, 19, 18, 43, 19, 44, 17, 20, 42, 45, 46, 21, 22, 23, 47, 24, 48, 25, 49, 25, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 11, below 29, parity any, type tetrahedral }, tetrahedral { center 16, above 3, top 17, bottom 20, below 42, 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, 50, 51, 52, 53, 54 }, conformers { { x { { 4732, 10, -3 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 3866, 10, -3 }, { 55981, 10, -4 }, { 55981, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 4732, 10, -3 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 2788, 10, -3 }, { 23894, 10, -4 }, { 3866, 10, -3 }, { 238, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 33291, 10, -4 }, { 6135, 10, -3 }, { 33291, 10, -4 }, { 6135, 10, -3 }, { 41951, 10, -4 }, { 7001, 10, -3 }, { 41951, 10, -4 }, { 7001, 10, -3 }, { 55981, 10, -4 }, { 76401, 10, -4 }, { 78671, 10, -4 }, { 70201, 10, -4 } }, y { { -375, 10, -2 }, { -175, 10, -2 }, { 225, 10, -2 }, { 275, 10, -2 }, { -475, 10, -2 }, { -375, 10, -2 }, { -325, 10, -2 }, { -575, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 275, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { 375, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 525, 10, -2 }, { 525, 10, -2 }, { 575, 10, -2 }, { 275, 10, -2 }, { -31674, 10, -4 }, { -38577, 10, -4 }, { -387, 10, -2 }, { -575, 10, -2 }, { -637, 10, -2 }, { -575, 10, -2 }, { -413, 10, -2 }, { -475, 10, -2 }, { -537, 10, -2 }, { -537, 10, -2 }, { -475, 10, -2 }, { -413, 10, -2 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -437, 10, -2 }, { 213, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { 106, 10, -2 }, { 106, 10, -2 }, { 394, 10, -2 }, { 394, 10, -2 }, { 556, 10, -2 }, { 556, 10, -2 }, { 637, 10, -2 }, { 22131, 10, -4 }, { 306, 10, -2 }, { 32869, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 12, 12, 13, 13, 14, 15, 16, 20, 20, 21, 22, 23, 24 }, aid2 { 1, 14, 15, 18, 19, 18, 19, 17, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 414, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07838000000000000000000000000000000000000003060 00000000000000014000001A00000800000E14A098023206800006008802A05200020208002420 000888014608C80D363284351E827920A4C0110BA98788CCE0CF20000000000000004000000000 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-hydroxy-4,4-dimethyl-pentoxy)phenyl]-2-methoxy-2-p henyl-ethanone" }, { 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-hydroxy-4,4-dimethylpentoxy)phenyl]-2-methoxy-2-ph enylethanone" }, { 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-hydroxy-4,4-dimethylpentoxy)phenyl]-2-methoxy-2-ph enylethanone" }, { 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-hydroxy-4,4-dimethylpentoxy)phenyl]-2-methoxy-2-ph enylethanone" }, { 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-(4,4-dimethyl-2-oxidanyl-pentoxy)phenyl]-2-methoxy-2- phenyl-ethanone" }, { 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-hydroxy-4,4-dimethyl-pentoxy)phenyl]-2-methoxy-2-p henyl-ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H28O4/c1-22(2,3)14-18(23)15-26-19-12-10-16(11- 13-19)20(24)21(25-4)17-8-6-5-7-9-17/h5-13,18,21,23H,14-15H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IVGRUZDQMVOVDP-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 { 46, 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 "356.19875937" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H28O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "356.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)CC(COC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)(C)CC(COC1=CC=C(C=C1)C(=O)C(C2=CC=CC=C2)OC)O" }, { 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 { 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 "356.19875937" } }, count { heavy-atom 26, 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 } } }