PC-Compounds ::= { { id { id cid 69215961 }, 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, 56, 57, 58, 59, 60 }, element { cl, na, f, 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, h, h }, radical { { aid 2, type doublet } } }, bonds { aid1 { 1, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 60, 12, 13, 52, 17, 54, 23, 28, 59, 30, 10, 13, 15, 20, 11, 14, 31, 12, 19, 32, 17, 18, 16, 23, 16, 33, 34, 17, 35, 36, 24, 37, 38, 22, 25, 26, 21, 39, 40, 41, 42, 43, 22, 44, 45, 27, 28, 46, 47, 48, 49, 50, 51, 29, 53, 30, 55, 56, 57, 30, 58 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 14, below 31, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 19, bottom 12, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 3, top 11, bottom 17, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 9, bottom 16, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 13, top 14, bottom 24, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 5, top 15, bottom 12, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 12, top 22, bottom 25, below 26, parity clockwise, 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, 56, 57, 58, 59, 60 }, conformers { { x { { 63206, 10, -4 }, { 0, 10, 0 }, { 55674, 10, -4 }, { 85811, 10, -4 }, { 53442, 10, -4 }, { 106113, 10, -4 }, { 104057, 10, -4 }, { 25492, 10, -4 }, { 79422, 10, -4 }, { 79422, 10, -4 }, { 70762, 10, -4 }, { 62102, 10, -4 }, { 88884, 10, -4 }, { 88884, 10, -4 }, { 70762, 10, -4 }, { 94721, 10, -4 }, { 62102, 10, -4 }, { 53002, 10, -4 }, { 70923, 10, -4 }, { 79422, 10, -4 }, { 61942, 10, -4 }, { 52922, 10, -4 }, { 96985, 10, -4 }, { 104721, 10, -4 }, { 49654, 10, -4 }, { 43733, 10, -4 }, { 43567, 10, -4 }, { 95957, 10, -4 }, { 34255, 10, -4 }, { 34171, 10, -4 }, { 80078, 10, -4 }, { 78156, 10, -4 }, { 86374, 10, -4 }, { 94258, 10, -4 }, { 74747, 10, -4 }, { 66777, 10, -4 }, { 97538, 10, -4 }, { 62102, 10, -4 }, { 73103, 10, -4 }, { 77014, 10, -4 }, { 85622, 10, -4 }, { 79422, 10, -4 }, { 73222, 10, -4 }, { 57969, 10, -4 }, { 65952, 10, -4 }, { 104721, 10, -4 }, { 110921, 10, -4 }, { 104721, 10, -4 }, { 55496, 10, -4 }, { 47579, 10, -4 }, { 43812, 10, -4 }, { 89967, 10, -4 }, { 43853, 10, -4 }, { 53442, 10, -4 }, { 43591, 10, -4 }, { 93248, 10, -4 }, { 89994, 10, -4 }, { 28921, 10, -4 }, { 10342, 10, -3 }, { 73206, 10, -4 } }, y { { 0, 10, 0 }, { 44232, 10, -4 }, { 60334, 10, -4 }, { 75236, 10, -4 }, { 67673, 10, -4 }, { 67501, 10, -4 }, { 87395, 10, -4 }, { 3215, 10, -3 }, { 62673, 10, -4 }, { 52673, 10, -4 }, { 47673, 10, -4 }, { 52673, 10, -4 }, { 6572, 10, -3 }, { 49626, 10, -4 }, { 67673, 10, -4 }, { 57673, 10, -4 }, { 62673, 10, -4 }, { 47605, 10, -4 }, { 37258, 10, -4 }, { 72673, 10, -4 }, { 3198, 10, -3 }, { 37189, 10, -4 }, { 71584, 10, -4 }, { 57673, 10, -4 }, { 57028, 10, -4 }, { 53246, 10, -4 }, { 31691, 10, -4 }, { 81531, 10, -4 }, { 47966, 10, -4 }, { 37116, 10, -4 }, { 46508, 10, -4 }, { 4348, 10, -3 }, { 43957, 10, -4 }, { 46534, 10, -4 }, { 72423, 10, -4 }, { 72423, 10, -4 }, { 5215, 10, -3 }, { 68873, 10, -4 }, { 31454, 10, -4 }, { 38413, 10, -4 }, { 72673, 10, -4 }, { 78873, 10, -4 }, { 72673, 10, -4 }, { 27221, 10, -4 }, { 27252, 10, -4 }, { 51473, 10, -4 }, { 57673, 10, -4 }, { 63873, 10, -4 }, { 59103, 10, -4 }, { 6287, 10, -3 }, { 54952, 10, -4 }, { 79837, 10, -4 }, { 59444, 10, -4 }, { 73873, 10, -4 }, { 25492, 10, -4 }, { 87108, 10, -4 }, { 79833, 10, -4 }, { 51128, 10, -4 }, { 93562, 10, -4 }, { 0, 10, 0 } }, style { annotation { wedge-up, wavy, wedge-down, wedge-down, wedge-down, wedge-down, wedge-up, wedge-up }, aid1 { 9, 10, 11, 12, 13, 16, 17, 18 }, aid2 { 20, 14, 32, 3, 4, 24, 5, 25 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 805, 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 6 }, { 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 4 }, { 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 2 }, { 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 '00000371E07839200400000000000000000000000001800000003060 80000000000060C00000001B00000800000F54A080020200000002008802A05200020000002000 00080801400048001012000100004000058000080183C8CCF0CF8000000000000000C000060000 30000180000C000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H29FO5.ClH.Na/c1-12-8-16-15-5-4-13-9-14(25)6-7 -19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24;;/h6-7,9,12,15-17,24,2 6,28H,4-5,8,10-11H2,1-3H3;1H;/t12-,15-,16?,17+,19+,20+,21+,22+;;/m1../s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HJMUOYZUDMYAOV-QTKNXOFOSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.1663492" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H30ClFNaO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "451.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C.[Na ].Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@@H]1CC2[C@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2( [C@]1(C(=O)CO)O)C)O)F)C.[Na].Cl" }, { 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 { 948, 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 "451.1663492" } }, count { heavy-atom 30, atom-chiral 8, atom-chiral-def 7, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }