PC-Compounds ::= { { id { id cid 70541795 }, 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 }, element { o, 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, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 9, 12, 7, 42, 14, 15, 19, 52, 21, 7, 8, 10, 28, 9, 29, 11, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 13, 40, 41, 14, 43, 44, 45, 46, 17, 18, 19, 20, 21, 19, 47, 20, 48, 49, 22, 23, 24, 25, 50, 26, 51, 27, 53, 27, 54, 55 }, order { single, single, 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, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 28, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 9, below 29, 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, 55 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 45981, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 40611, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 } }, y { { -275, 10, -2 }, { -475, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { -575, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -625, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { 425, 10, -2 }, { 625, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { -413, 10, -2 }, { -487, 10, -2 }, { -63326, 10, -4 }, { -56423, 10, -4 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -37131, 10, -4 }, { -394, 10, -2 }, { -47869, 10, -4 }, { -57131, 10, -4 }, { -656, 10, -2 }, { -67869, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { -537, 10, -2 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { 144, 10, -2 }, { 144, 10, -2 }, { 306, 10, -2 }, { 606, 10, -2 }, { 363, 10, -2 }, { 294, 10, -2 }, { 687, 10, -2 }, { 444, 10, -2 }, { 606, 10, -2 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 15, 15, 16, 16, 17, 18, 22, 22, 23, 24, 25, 26 }, aid2 { 10, 2, 17, 18, 19, 20, 19, 20, 23, 24, 25, 26, 27, 27 } } } } } }, 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 { 421, 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 5 }, { 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 2 }, { 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 11 }, { 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 00000000000000014000001A00000800000D14A098023206800006008802A05200000208002420 000888010608C80D373686351A827960A5E0150BB98788ECECCE20000008000800004000001000 100000000000000000'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 "[2-hydroxy-4-[3-(2-hydroxy-3-methyl-pentoxy)propoxy]phenyl ]-phenyl-methanone" }, { 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 "[2-hydroxy-4-[3-(2-hydroxy-3-methylpentoxy)propoxy]phenyl] -phenylmethanone" }, { 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 "[2-hydroxy-4-[3-(2-hydroxy-3-methylpentoxy)propoxy]phenyl] -phenylmethanone" }, { 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 "[2-hydroxy-4-[3-(2-hydroxy-3-methylpentoxy)propoxy]phenyl] -phenylmethanone" }, { 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 "[4-[3-(3-methyl-2-oxidanyl-pentoxy)propoxy]-2-oxidanyl-phe nyl]-phenyl-methanone" }, { 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 "[2-hydroxy-4-[3-(2-hydroxy-3-methyl-pentoxy)propoxy]phenyl ]-phenyl-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H28O5/c1-3-16(2)21(24)15-26-12-7-13-27-18-10-1 1-19(20(23)14-18)22(25)17-8-5-4-6-9-17/h4-6,8-11,14,16,21,23-24H,3,7,12-13,15H 2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AQMLBUBXAFIQIE-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 { 47, 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 "372.19367399" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H28O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(COCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)C(COCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O)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 { 76, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.19367399" } }, count { heavy-atom 27, 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 } } }