PC-Compounds ::= { { id { id cid 93137 }, 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 }, element { cl, cl, cl, cl, cl, cl, o, o, o, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, aid2 { 31, 32, 33, 34, 35, 36, 21, 25, 22, 26, 29, 39, 30, 40, 25, 26, 39, 40, 17, 19, 41, 42, 18, 20, 43, 44, 21, 45, 46, 22, 47, 48, 23, 49, 50, 24, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 27, 28, 29, 31, 30, 32, 33, 34, 35, 36, 37, 38, 37, 38, 63, 64, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, 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, double, single, double, single, single, single, double, double, double, double, single, single, single, single, single } }, 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 }, conformers { { x { { 123923, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 123923, 10, -4 }, { 2866, 10, -3 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 2866, 10, -3 }, { 123923, 10, -4 }, { 2866, 10, -3 }, { 132583, 10, -4 }, { 2, 10, 0 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 132583, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 115263, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 121803, 10, -4 }, { 117817, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 126044, 10, -4 }, { 130029, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 134704, 10, -4 }, { 138689, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 113142, 10, -4 }, { 109157, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 138783, 10, -4 }, { 132583, 10, -4 }, { 126383, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 106603, 10, -4 }, { 45981, 10, -4 } }, y { { 25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 425, 10, -2 }, { -425, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { 475, 10, -2 }, { -475, 10, -2 }, { 275, 10, -2 }, { -275, 10, -2 }, { 575, 10, -2 }, { -575, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { 41674, 10, -4 }, { 48577, 10, -4 }, { -41674, 10, -4 }, { -48577, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { -33326, 10, -4 }, { -26423, 10, -4 }, { 575, 10, -2 }, { 637, 10, -2 }, { 575, 10, -2 }, { -575, 10, -2 }, { -637, 10, -2 }, { -575, 10, -2 }, { -237, 10, -2 }, { 237, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 27, 27, 28, 28, 29, 30, 31, 32, 33, 34, 35, 36 }, aid2 { 29, 31, 30, 32, 33, 34, 35, 36, 37, 38, 37, 38 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 795, 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 "2021.10.14" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 17 }, { 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 "2021.10.14" }, value binary '00000371E0783C000700000000000000000000000000000000003060 00000000000000014000001A02000000000C06A09822320E80000400880220D208020208002425 40008A41440BC80D273785361E823B60A5E0110AAD0788C8208E00201021008908040040204201 121008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(3,4,6-trichloro-2-pentoxycarbonyl-phenyl) oxalate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "oxalic acid bis[3,4,6-trichloro-2-[oxo(pentoxy)methyl]phenyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(3,4,6-trichloro-2-pentoxycarbonylphenyl) oxalate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis(3,4,6-trichloro-2-pentoxycarbonylphenyl) oxalate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "bis[3,4,6-tris(chloranyl)-2-pentoxycarbonyl-phenyl] ethanedioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "oxalic acid bis(2-amoxycarbonyl-3,4,6-trichloro-phenyl) ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-19(31)13(27)11 -15(29)21(17)39-25(35)26(36)40-22-16(30)12-14(28)20(32)18(22)24(34)38-10-8-6-4 -2/h11-12H,3-10H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "TZZLVFUOAYMTHA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 106, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "675.957284" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H24Cl6O8" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "677.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCOC(=O)C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)C(=O)OC2=C(C(=C(C= C2Cl)Cl)Cl)C(=O)OCCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCOC(=O)C1=C(C(=CC(=C1Cl)Cl)Cl)OC(=O)C(=O)OC2=C(C(=C(C= C2Cl)Cl)Cl)C(=O)OCCCCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "673.960234" } }, count { heavy-atom 40, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }