PC-Compounds ::= { { id { id cid 70136682 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, element { cl, cl, p, f, f, f, o, o, o, o, o, o, o, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 18, value -1 }, { aid 22, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 3, 3, 4, 5, 6, 7, 7, 8, 9, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 21, 21, 22, 23, 23, 23, 23, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35, 35, 35, 36, 37, 37, 38, 38, 38, 40, 40, 40, 41, 41, 42, 43, 44, 44, 44, 45, 45, 46, 48, 48, 49, 49, 49, 50, 51, 51, 52, 52, 52, 53, 54, 57, 57, 57, 58, 58, 58 }, aid2 { 30, 50, 9, 10, 34, 38, 56, 56, 56, 20, 24, 25, 83, 39, 84, 39, 41, 48, 44, 47, 55, 57, 47, 55, 22, 22, 25, 28, 37, 81, 82, 42, 24, 25, 26, 27, 59, 60, 61, 62, 63, 64, 65, 66, 29, 67, 68, 30, 31, 32, 33, 69, 36, 70, 36, 71, 35, 72, 73, 37, 74, 75, 76, 39, 77, 78, 79, 80, 42, 43, 47, 43, 45, 46, 85, 52, 55, 86, 46, 87, 88, 50, 51, 53, 54, 56, 53, 54, 89, 90, 91, 92, 93, 94, 58, 95, 96, 97, 98, 99 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 37, above 21, top 35, bottom 39, below 77, parity any, type tetrahedral }, tetrahedral { center 44, above 14, top 52, bottom 55, below 86, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99 }, conformers { { x { { 86553, 10, -4 }, { 60622, 10, -4 }, { 94651, 10, -4 }, { 43301, 10, -4 }, { 53301, 10, -4 }, { 33301, 10, -4 }, { 12167, 10, -3 }, { 106148, 10, -4 }, { 85991, 10, -4 }, { 99651, 10, -4 }, { 137953, 10, -4 }, { 129292, 10, -4 }, { 43301, 10, -4 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { 1732, 10, -3 }, { 51962, 10, -4 }, { 0, 10, 0 }, { 866, 10, -3 }, { 112534, 10, -4 }, { 120632, 10, -4 }, { 866, 10, -3 }, { 123361, 10, -4 }, { 128361, 10, -4 }, { 113579, 10, -4 }, { 132021, 10, -4 }, { 121282, 10, -4 }, { 103874, 10, -4 }, { 103874, 10, -4 }, { 95214, 10, -4 }, { 112534, 10, -4 }, { 95214, 10, -4 }, { 112534, 10, -4 }, { 103312, 10, -4 }, { 111972, 10, -4 }, { 103874, 10, -4 }, { 120632, 10, -4 }, { 89651, 10, -4 }, { 129292, 10, -4 }, { 25981, 10, -4 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 34641, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 1732, 10, -3 }, { 25981, 10, -4 }, { 43301, 10, -4 }, { 43301, 10, -4 }, { 51962, 10, -4 }, { 34641, 10, -4 }, { 25981, 10, -4 }, { 51962, 10, -4 }, { 34641, 10, -4 }, { 43301, 10, -4 }, { 43301, 10, -4 }, { 51962, 10, -4 }, { 51962, 10, -4 }, { 132509, 10, -4 }, { 133377, 10, -4 }, { 135121, 10, -4 }, { 13739, 10, -3 }, { 128921, 10, -4 }, { 127346, 10, -4 }, { 119993, 10, -4 }, { 115217, 10, -4 }, { 101753, 10, -4 }, { 97768, 10, -4 }, { 117903, 10, -4 }, { 89844, 10, -4 }, { 117903, 10, -4 }, { 107297, 10, -4 }, { 99326, 10, -4 }, { 107987, 10, -4 }, { 115957, 10, -4 }, { 103874, 10, -4 }, { 126002, 10, -4 }, { 95021, 10, -4 }, { 86551, 10, -4 }, { 84282, 10, -4 }, { 126002, 10, -4 }, { 115263, 10, -4 }, { 80622, 10, -4 }, { 143322, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 25981, 10, -4 }, { 11951, 10, -4 }, { 29272, 10, -4 }, { 29081, 10, -4 }, { 20611, 10, -4 }, { 22881, 10, -4 }, { 57331, 10, -4 }, { 29272, 10, -4 }, { 54082, 10, -4 }, { 58067, 10, -4 }, { 58162, 10, -4 }, { 51962, 10, -4 }, { 45762, 10, -4 } }, y { { 33215, 10, -4 }, { 4, 10, 0 }, { 106085, 10, -4 }, { 0, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { 44148, 10, -4 }, { 64851, 10, -4 }, { 101085, 10, -4 }, { 97425, 10, -4 }, { 111085, 10, -4 }, { 96085, 10, -4 }, { 5, 10, 0 }, { 85, 10, -1 }, { 11, 10, 0 }, { 85, 10, -1 }, { 95, 10, -1 }, { 65, 10, -1 }, { 8, 10, 0 }, { 48215, 10, -4 }, { 121085, 10, -4 }, { 7, 10, 0 }, { 60239, 10, -4 }, { 51579, 10, -4 }, { 5816, 10, -3 }, { 65239, 10, -4 }, { 70021, 10, -4 }, { 43215, 10, -4 }, { 33215, 10, -4 }, { 28215, 10, -4 }, { 28215, 10, -4 }, { 18215, 10, -4 }, { 18215, 10, -4 }, { 111085, 10, -4 }, { 106085, 10, -4 }, { 13215, 10, -4 }, { 111085, 10, -4 }, { 114745, 10, -4 }, { 106085, 10, -4 }, { 7, 10, 0 }, { 55, 10, -1 }, { 65, 10, -1 }, { 65, 10, -1 }, { 95, 10, -1 }, { 5, 10, 0 }, { 55, 10, -1 }, { 8, 10, 0 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 1, 10, 1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 1 }, { 1, 10, 0 }, { 115, 10, -1 }, { 125, 10, -1 }, { 46971, 10, -4 }, { 55223, 10, -4 }, { 5987, 10, -3 }, { 68339, 10, -4 }, { 70608, 10, -4 }, { 7131, 10, -3 }, { 76085, 10, -4 }, { 68732, 10, -4 }, { 49041, 10, -4 }, { 42138, 10, -4 }, { 31315, 10, -4 }, { 15115, 10, -4 }, { 15115, 10, -4 }, { 115835, 10, -4 }, { 115835, 10, -4 }, { 101336, 10, -4 }, { 101336, 10, -4 }, { 7015, 10, -4 }, { 114185, 10, -4 }, { 117845, 10, -4 }, { 120115, 10, -4 }, { 111645, 10, -4 }, { 124185, 10, -4 }, { 124185, 10, -4 }, { 104185, 10, -4 }, { 107985, 10, -4 }, { 681, 10, -2 }, { 919, 10, -2 }, { 438, 10, -2 }, { 519, 10, -2 }, { 381, 10, -2 }, { 105369, 10, -4 }, { 1031, 10, -2 }, { 94631, 10, -4 }, { 219, 10, -2 }, { 219, 10, -2 }, { 109174, 10, -4 }, { 116077, 10, -4 }, { 125, 10, -1 }, { 1312, 10, -2 }, { 125, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 29, 29, 30, 31, 32, 33, 37, 40, 40, 41, 41, 42, 44, 45, 48, 48, 49, 49, 50, 51 }, aid2 { 30, 31, 32, 33, 36, 36, 21, 42, 43, 43, 45, 46, 52, 46, 50, 51, 53, 54, 53, 54 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 113, 10, 1 } }, { 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 17 }, { 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 3 }, { 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 14 }, { 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 '00000371F07F3D820600000000000000000000000001600000003060 C0000000000000015000001F0A140820000E3EE9983632CE82504630894225D25B828208002427 40288881CE6FCA0F263F85B79F8679A8E6F6118AE9C7FAC8308E20400120000308004080024000 061000000000000000'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-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-isoxazolidin-3-one;(2-ethoxy-1-m ethyl-2-oxo-ethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate" }, { 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-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-3-isoxazolidinone;5-[2-chloro-4- (trifluoromethyl)phenoxy]-2-nitrobenzoic acid (1-ethoxy-1-oxopropan-2-yl) ester" }, { 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-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(1-ethoxy-1 -oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate" }, { 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-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(1-ethoxy-1 -oxopropan-2-yl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate" }, { 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 "2-azanyl-4-[methyl(oxidanyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;(1-ethoxy-1 -oxidanylidene-propan-2-yl) 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoate" }, { 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-amino-4-[hydroxy(methyl)phosphoryl]butyric acid;2-(2-chlorobenzyl)-4,4-dimethyl-isoxazolidin-3-one;5-[2-chloro-4-(triflu oromethyl)phenoxy]-2-nitro-benzoic acid (2-ethoxy-2-keto-1-methyl-ethyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H15ClF3NO7.C12H14ClNO2.C5H12NO4P/c1-3-29-17(25 )10(2)30-18(26)13-9-12(5-6-15(13)24(27)28)31-16-7-4-11(8-14(16)20)19(21,22)23; 1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13;1-11(9,10)3-2-4(6)5(7)8/h4-10H,3H2 ,1-2H3;3-6H,7-8H2,1-2H3;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AZBBYSLAOLLFGM-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "881.1706152" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C36H41Cl2F3N3O13P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "882.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl )[N+](=O)[O-].CC1(CON(C1=O)CC2=CC=CC=C2Cl)C.CP(=O)(CCC(C(=O)O)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl )[N+](=O)[O-].CC1(CON(C1=O)CC2=CC=CC=C2Cl)C.CP(=O)(CCC(C(=O)O)N)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 { 238, 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 "881.1706152" } }, count { heavy-atom 58, 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 3, tautomers -1 } } }